metabolite_name nist1 q3June2014_1a chearplasma_1a chearplasma_1b C-10XD5-S-00 C-10UP2-S-00 C-10UC1-S-00 C-10TR9-S-00 C-10YB9-S-00 C-JNZD2-S-00 C-10YL7-S-00 C-10Y08-S-00 C-10W67-S-00 C-10VK2-S-00 C-10X33-S-00 C-10WG0-S-00 C-10T52-S-00 C-10XE3-S-00 C-10XQ7-S-00 C-10V01-S-00 C-10VW6-S-00 C-10U28-S-00 C-10UD8-S-00 C-10TF5-S-00 C-10YX0-S-00 chearplasma_1c chearplasma_1d C-10XP9-S-00 C-10U36-S-00 C-10YM5-S-00 C-10T60-S-00 C-10TS6-S-00 C-10VA4-S-00 C-10VV8-S-00 C-10VL0-S-00 C-10V92-S-00 C-10TG3-S-00 C-10YW3-S-00 C-10WS3-S-00 C-10W75-S-00 C-10YA1-S-00 C-10Y16-S-00 C-10X41-S-00 C-10UY2-S-00 C-5GCF8-S-00 C-10UN6-S-00 C-10WH8-S-00 C-10WT1-S-00 chearplasma_1e chearplasma_1f q3June2014_1b q3June2014_2a chearplasma_2a chearplasma_2b C-10XC8-S-00 C-10U10-S-00 C-10VH9-S-00 C-10VJ4-S-00 C-10W42-S-00 C-10Y81-S-00 C-10UM9-S-00 C-10V76-S-00 C-10U02-S-00 C-10XB0-S-00 C-10UL1-S-00 C-10UX4-S-00 C-10XY9-S-00 C-10UW7-S-00 C-10W59-S-00 C-10WF2-S-00 C-10V84-S-00 C-10TE7-S-00 C-10YK9-S-00 C-10Z64-S-00 chearplasma_2c chearplasma_2d C-10TD9-S-00 C-10YJ1-S-00 C-10T45-S-00 C-10UB3-S-00 C-10VT2-S-00 C-10UA5-S-00 C-10X25-S-00 C-10YU7-S-00 C-10XM6-S-00 C-10XX1-S-00 C-10XN3-S-00 C-10X17-S-00 C-10Y99-S-00 C-10WE4-S-00 C-10WQ8-S-00 C-10VU0-S-00 C-10WR6-S-00 C-10Z56-S-00 C-10YV5-S-00 C-10T37-S-00 C-10TQ1-S-00 chearplasma_2e chearplasma_2f q3June2014_2b q3June2014_3a chearplasma_3a chearplasma_3b C-10V50-S-00 C-10YT9-S-00 C-10YS1-S-00 C-10VS4-S-00 C-10W34-S-00 C-10Z49-S-00 C-10WD6-S-00 C-10XV6-S-00 C-10WN4-S-00 C-10XW4-S-00 C-10VF3-S-00 C-10TN7-S-00 C-10U85-S-00 C-10V68-S-00 C-10X90-S-00 C-10W26-S-00 C-10UV9-S-00 C-10TY3-S-00 C-10XA2-S-00 C-10TC2-S-00 C-10Y73-S-00 chearplasma_3c C-10YH6-S-00 C-10VG1-S-00 C-10TB4-S-00 C-10TM0-S-00 C-10WC9-S-00 C-10XK0-S-00 C-10UK3-S-00 C-10T29-S-00 C-10WP0-S-00 C-10XL8-S-00 C-10UJ5-S-00 C-10VR7-S-00 C-10Y65-S-00 C-10UU1-S-00 C-10Z31-S-00 C-10WY0-S-00 C-10U93-S-00 C-10TX5-S-00 C-10T11-S-00 C-10X09-S-00 C-10YG8-S-00 chearplasma_3e chearplasma_3f q3June2014_3b q3June2014_4a chearplasma_4a chearplasma_4b C-10U69-S-00 C-10V35-S-00 C-10T94-S-00 C-10Y40-S-00 C-10W18-S-00 C-10YQ6-S-00 C-10YR4-S-00 C-10T03-S-00 C-10TL2-S-00 C-10WB1-S-00 C-10Z15-S-00 C-10WM7-S-00 C-10V43-S-00 C-10WX2-S-00 C-10TA6-S-00 C-10X82-S-00 C-10XH7-S-00 C-10W00-S-00 C-10WL9-S-00 C-10UG2-S-00 C-10TK4-S-00 chearplasma_4c chearplasma_4d C-10US5-S-00 C-10Z23-S-00 C-10SY4-S-00 C-10VE5-S-00 C-10TW8-S-00 C-10XJ2-S-00 C-10WW5-S-00 C-10X74-S-00 C-10UT3-S-00 C-10VP1-S-00 C-10XU8-S-00 C-10YE2-S-00 C-10UH0-S-00 C-10VD7-S-00 C-10Y57-S-00 C-10WA3-S-00 C-10XT0-S-00 C-10U77-S-00 C-10VQ9-S-00 C-10YF0-S-00 C-10TV0-S-00 chearplasma_4e chearplasma_4f q3June2014_4b q3June2014_5a chearplasma_5a chearplasma_5b C-10Y32-S-00 C-10WU9-S-00 C-10VX3-S-00 C-10Y24-S-00 C-10TH1-S-00 C-10W83-S-00 C-10XF1-S-00 C-10UQ0-S-00 C-10TU2-S-00 C-10TT4-S-00 C-10UE6-S-00 C-10WJ3-S-00 C-10YP8-S-00 C-10X58-S-00 C-10XG9-S-00 C-10T78-S-00 C-10YD4-S-00 C-10VY1-S-00 C-10V27-S-00 C-10TJ6-S-00 chearplasma_5c chearplasma_5d C-10WV7-S-00 C-10U51-S-00 C-10XR5-S-00 C-10YN2-S-00 C-10YY8-S-00 C-10VB2-S-00 C-10T86-S-00 C-10VC0-S-00 C-10YC7-S-00 C-10Z07-S-00 C-10VN5-S-00 C-10X66-S-00 C-10UF4-S-00 C-10U44-S-00 C-10UR8-S-00 C-10W91-S-00 C-10VM8-S-00 C-10WK1-S-00 C-10V19-S-00 chearplasma_5e chearplasma_5f q3June2014_5b nist2 metabolite_name chemical_ID Name Adduct MatchCategory InChiKey mz time MSIcategory Factors HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control 85.0051_129.5 379443.6 326133.7 272363.6 259884.4 309913 427287.9 248541.9 384953.3 327573.2 402993.6 282353.7 266463.4 318478.6 277713.1 351191.8 347289.2 200265 429898.9 225241.3 385296.8 331254.2 406565.5 389213 379814.5 350379.7 201115.9 203132 277175.5 313044.2 292453.7 386017 279704.5 346122.8 276591 286600 354441.9 275784.7 269769 316059.6 168537.4 110384.5 154921.3 213665.7 287132.3 248970.8 235153.1 278870.5 163805.8 62526.3 107894.6 237344.5 208237.9 0 0 246440.2 263676.6 237956 397773.6 319577.6 287106.2 385702.3 349195.7 299414.8 286228.9 257829.6 321353.6 291721.3 216467.1 445183.2 299208.1 204370.3 284363.5 388844.2 156022.5 159152 0 264640 248689.5 237366.9 230096.3 261489.3 297132.3 322917.1 381430.9 160911.2 194869.4 393516.3 365967.2 237174.8 294125.1 162809.2 427795.9 218388.1 407860.3 308315.7 377338.3 264870.8 53963.6 0 229556.9 204249.5 125693.4 143462.9 193070.1 171751.1 389012.6 228377.7 251329.1 302808.2 308584.9 278934.2 193707.7 331368 296523 409316.5 332077.2 334024.8 324559.6 311305.2 316452.3 306617.4 344265.5 322507.7 140896.4 313600.8 221902.8 181986.7 355318.4 377306.4 358670.8 322991.1 279266.2 334730 241631.8 268450.8 222828.6 306171.8 194500.3 302853.8 323408.4 394129.6 306330.7 364488.2 344927.7 424375.4 426352.2 164027.8 155907.7 142416.7 241153.6 144153.1 286605.8 311678.9 246114.5 277527.2 450826 399229.5 334027.3 345722.2 361267.8 368545.7 428640.6 282428.2 298350.4 254877.4 285481.1 271057 286218.2 127116.1 67189.5 431321.1 248164.5 352832.1 103323.3 241045.8 333723.3 281551.9 370642.8 320260.5 374578.1 306988.3 243404.5 342678.2 197688.9 281636.1 335953.3 273576.8 290647 220003.7 318193.1 348335 175505.7 270874.1 318435.8 331430.3 301450.4 121326.1 239511.3 162844.6 347665.6 0 68874.1 429847 157527.1 412408.9 470894.3 326038.4 273249 234282.4 185233.5 248853.5 160216.7 193569.2 248901.5 214295.6 215811.6 251272.8 302056.3 362686.1 346837.1 242238.5 285621.2 0 0 233386.5 230166.9 325305 269291.4 168837.2 335580.3 360463.2 269392.7 212304.6 368539.6 283644.6 388899.8 316977.6 312990.3 314121.8 395776.9 283769.1 267191.2 323803.9 0 298749.5 178205.9 318034.3 85.0051_129.5 C01417 Cyanate;Cyanic acid 2M-H Unique InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-M 85.0051 129.5 4 85.0295_144.9 414404.6 169057.1 373684.3 336196 140748.7 274263.3 263134.4 122279.4 298405.7 205349 254265.2 218166.6 233159 214620.9 296197.3 239717.4 324384.5 107955.5 230602.9 301305.8 282347.4 161968.6 219603 246587.5 281315.5 392137.6 513540.8 303319.4 362921.1 224251.7 174139.1 212897.7 109092.4 336808.1 284712.9 371181.7 214408.9 300966.3 278760.5 200212.5 162681.2 160695.6 329624.2 322572 502148.3 319436.4 290733.6 233350.1 324392 276824.7 298327.6 351373.2 416638.9 343964.7 215534.8 273943.1 213234.2 116277.9 280932.2 279141.7 170845.2 359663.5 299334 211642.8 235008.5 335722.3 224198.5 154606.7 257362.6 238456.1 178298 395508.1 208600 281803.2 446652.1 352668.7 298647.2 226067.9 143452.8 156602.1 448243.5 182150 254876.7 317529.4 235826 286479.5 354316.8 286784.4 276792.1 286604.8 249836.7 150580.4 320373.3 340710.6 130257.5 213542.6 460784.5 270968.1 475609.8 288776.6 376036.8 319509.9 477657 360251.8 327432.2 375396.4 190217.5 280939.9 148531.3 269813.5 326869.8 267049 211219.8 237747.8 326122.8 322700.7 108762.7 245622.2 219256 193572.7 464070.4 247440.9 191978 309882.5 515340.4 157981.6 421660.4 246625.8 273169 274691.8 302050.5 315727.3 261820.1 207477.4 317793.3 244712.7 248641 285690.2 222808.1 256113.7 208709.6 154864.3 184536.7 187042.4 200424.5 228021.7 257516.4 414692.8 212609.9 239631.4 460333.3 244741.7 168997.2 364903.9 148028.9 290649.8 154619.8 260968.2 349138.7 208249.8 331517.4 160480.6 161478.9 160611.5 153941.9 463016.5 135620.6 354876.5 302166.9 317758.1 321858.4 419797.8 140037.9 300181 323615.6 264767.6 343796.4 251467.4 375736.2 301237.6 247579.7 364839.2 347883.6 218642 204664.9 186211.4 193010 233591.8 409224.4 352759.3 236012.4 155179.9 314089.2 413019.2 225512.5 324641.3 277654.7 250099.5 189146.2 202368.3 267034.1 209934.6 325822.3 160132.5 185229.2 193229.7 265131.1 232168.2 359216.3 334148.7 348760.3 173831.4 244588.9 142882.8 127777.6 264380 530498.3 404702.3 352554.2 414968.8 376808.2 350699.7 313381 271673.4 314234.6 243111.3 220481.4 392409.1 228637.7 165287.6 354328.5 207006.3 313738.9 199982.9 254692.7 266543.7 175034 318484.7 393481.3 221309.3 140804.7 200814.5 251706.6 151518.7 332209.9 438130.7 299169.6 85.0295_144.9 C00741;C01770;C01771;C02497;C16267;C16835;C19201;C19309;C19443 Diacetyl;Biacetyl;Dimethylglyoxal;23-Butanedione;gamma-Butyrolactone;14-Lactone;2-Butenoate;2-Butenoic acid;Crotonic acid;3-Methylacrylic acid;2-Butyne-14-diol;14-Butynediol;Cyclopropanecarboxylate;Succinic aldehyde;Succindialdehyde;beta-Butyrolactone;Vinyl acetate;Methyl acrylate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N;InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N;InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N;NA;NA;NA;NA;InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N;InChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N 85.0295 144.9 3;3;3;3;3;3;3;3;3 85.1549_288.6 992730.2 724909.9 0 884388.9 1242099.6 933508.1 1828734.5 1136333.6 700124.8 1964271.2 1270008.9 800424.5 918666.4 789005.7 941640.5 743582.3 719233.3 1727917.3 988272.2 780871.5 2586691.7 775432.9 1233622.6 1384181.5 800197.5 1586155.6 808815.7 1146283.4 934694.9 1768715.7 863270.8 783414 765346.7 780932.1 971440.4 1093449.3 976158.4 912912.2 937381.7 836236 1058322.7 834763.7 857368.7 1314800.7 811050.8 900247 849949 853729.6 880623.7 849799 865449.2 842133.5 0 346292 993238 686295.3 1017610.3 1051537.5 972028.2 866072.2 882333.3 931381.1 850861.9 1001932.7 1009590.9 913027.7 326789.5 882424.3 928315.4 1058015.1 1086987.1 811077.8 778734.8 916517.7 1111874.1 1101424.7 796900.4 1099320.9 1719752.9 1461796.3 1173605.5 1312091.7 1506048.1 1054755.2 849127.2 574835.7 1055360.8 950771.7 1588763.6 1268626.9 1493033.3 1250081.4 1261327.1 1237493.1 1447180.9 1477147.1 1579864.7 1058952 1121765.1 994422.2 468273 374910.4 379942.4 541971.4 895805.4 581957.6 878489.9 757476.3 850545.3 909540.8 951194.5 1015975 894141.2 853686.7 922953 598795.9 1026897.2 1123076.6 1124652 1085961.3 573255.7 1334319.3 1080083.8 843670.5 1093554.7 1250321 1269727.4 1056988.4 1423853.7 1018432 904633.7 1428386.9 1275835.3 1710647.4 1189105.1 1715320.6 1299979.1 0 1544589.2 1393570.3 1018599.2 1212912.1 907591.9 855051.2 1502733.1 1677679.6 1699055.4 1590698.6 1096127.8 399286.4 447600.3 514634.2 801077.5 951407.1 1249986.8 1002906 1024079 1040440 795139.9 1119150.3 863532.2 781105 1180756 1400266.6 1354694 1357678.5 989664.1 1095578.2 1318012.9 1114615.4 1443118.3 722803 998559.9 1349832.4 1314098.7 1140947.8 1716803.4 599152.3 1788200.1 1322067 1367142.5 663228.4 858560.7 1776803 1794613.5 1288034 1561051 932786.1 1027635.8 1434657 42379.1 1033694.8 1329853.3 1552599.5 1555470.1 991621.6 1219867.3 1395658.9 671896.3 716958.9 1084652.4 989801 1884363 1548096.2 1056340 1434627.3 1094210.2 1153693.6 967202 860746.2 1149701.3 1702060.4 1492316.9 1104390.6 1296790.4 904396.1 1744333.4 1257410.7 1019652.6 1224535.6 1545761.7 920490.1 827447.2 965461.5 1248200.7 1485907 1072078.9 900814.5 1117020.2 1080537.2 1376369.7 1471923.7 1039484.3 1141164.9 0 926634.8 6525 1740746.8 832170.2 1101457.1 278355 1101856.7 1045780.9 513543.7 527379.3 724307.4 1056514.6 85.1549_288.6 - - - - - 85.1549 288.6 4 85.1615_224.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309106.1 535415.5 0 0 1982685.9 1756672.9 1984441.9 466245.6 0 0 1865963.2 1356307.2 0 1664017.6 0 0 595776.2 0 1390080.3 1250057.9 1323294.7 0 2349130.3 0 0 0 677585.7 0 837029.9 4261906.7 569403.3 601413.8 668801.3 447352.3 620897.1 1960602.4 713147.3 1240245.8 1017803.6 806429.1 638698.3 1234491.6 697874.9 827918.2 649248.2 0 661422.7 779743.6 724359.5 620759.7 1094590.2 705069.4 2325991.4 693770.9 682864.8 563272.5 631379.1 843628.1 853272.7 972992.3 1175510.9 788554.2 1647362.5 850929 971169.8 1019977.7 1136926 937205.4 743840.5 811526.4 892723.6 1006232.4 952239.6 680851.4 1031331.9 801844.3 0 855522 917537.3 830345.3 832013.1 1853816.7 973219.7 837191.9 608704.4 680969.5 0 1159468.5 831023.4 1292788.9 1207682.9 1627098.6 5295080.6 0 1230350.7 966913 669181.2 881912.6 707193.6 1285951.4 679914.2 794999 789991.8 733137.2 958745.7 705423.8 390566.8 695788 0 0 1208193.1 0 0 0 0 1526814 879156.1 0 0 1295499.4 838180.3 568577.9 0 0 695176.5 0 0 0 0 0 0 0 0 0 1828296.6 0 0 639678.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3403371.6 0 0 1227957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85.1615_224.6 - - - - - 85.1615 224.6 4 85.9941_130.6 434948.6 440536.5 236726.1 441546.1 496606 267271.8 545322.4 398199.6 326998.2 545340.5 280344.6 452087.9 309221.4 376742.3 408151.7 340238.9 284034.7 368687 503300 454668 290854.4 317714.6 233078.5 352186.5 276012 357944.9 317447.6 278145.8 220598.1 502670.1 627229.3 342900.3 470140.4 426585.4 472002.2 438360.5 465906.3 225334.7 316082 292079.8 114096.5 389534.8 261664.5 240584.5 349414.5 275468.3 300119.9 353751.7 335131.5 297985.1 368877.6 399308.1 239477.6 286370.6 558750.9 430181.3 429807.8 213929.4 305587.6 267771.1 387763.2 247046.3 443802.2 449565.9 544018.5 285161.8 367980.6 337972.6 464380 365315.7 581326.9 244370.2 462652.5 363069.2 149193 299393.9 353001.8 447908.3 275824.4 360241.4 407592.6 476457.9 325132.9 158022.6 352072.3 268383.8 322402.1 486508.4 362469.1 332712 250837.1 521500.4 347436 402858.6 393896.5 169710 398288.5 409240.1 325256.6 356318.5 202194.7 250660.4 213343 270554.8 576756.3 321017.5 389722.5 248637.4 350336.7 469441.9 302604.6 436959.9 496240.1 368408.2 298415.1 222476.9 319273.6 194946.6 474191.9 285731.3 466180.5 256231.6 437876.6 272961.1 305211.4 479021.6 325990.9 447826.6 314499 428711.2 494335.8 349015.8 444061.5 505036.2 418211 221085.9 214976.1 381009.8 317582 456098.2 368413.2 370510.3 313198.1 550280.2 409176.8 549794 324121.9 315099.9 400183.1 283918.6 265938.7 231318.9 238384.4 571022.8 342999.4 338310.1 459114.9 403743.5 345715 462219.5 564247.2 226469.7 382473.9 408086.4 438878.6 292190.1 149482.9 504815.4 376083.6 265198.3 413400.8 368315.1 303115.5 294557.9 365928.6 312398.3 275477.9 358332.6 221986.7 459796.2 359802.4 446753.6 234411.9 577343.7 345970 402285.6 378463.3 320859.1 246700.2 567198.5 300487.5 406697 360882.8 487758.7 424127.6 317632.4 407625 296869.5 195690.3 338820.7 480450.6 389079.2 397891.3 476102.9 561755.5 397600.1 561913 302348.2 434183.4 362303.6 364710.5 289492 333617.3 248326 260324.8 195435.6 410024.9 312700.4 312249.6 281754.7 427317.6 222732.6 238444.2 222356.1 305724.5 275243.5 361035.6 278329.5 281273.5 258248.4 285895.1 459987.9 487679.8 371260.2 455475.2 341107.7 332327.4 378034.1 253401.4 651440.9 492561.4 427001.8 425046.6 207539.7 260107.3 374323.7 435110.1 85.9941_130.6 - - - - - 85.9941 130.6 4 86.443_226.1 0 0 0 0 2263419.2 2243771.1 1098374.1 1779450.5 691109.5 1586727.7 3120824.2 2011894 1219843.9 1046716.8 921974.3 2247761.8 871003.4 4944489.4 1210531.7 2912756.7 2931801.7 3522537.7 3050110.1 730678.5 1699564.1 701034 727901.2 0 3780037.4 1595890.3 828562.2 837134.2 1065793.3 1231030.5 2346944 1656668.8 823890.3 2148650.7 550669.7 3009951.6 0 844956.7 1226259.3 935931 824962.5 736882 1008340.8 909643.8 733664 711816.5 626966.9 772246.5 4855736.4 993235.4 967425.2 1997565.3 1209364.8 1030975.3 837087.5 1030233.3 1069458.6 1146758.5 0 1260377.9 0 1065758.7 0 756856.4 1076175.9 1156437.8 3288820.5 1198904.3 1609840.8 1922442 1125225.5 1166683.3 0 3790950.6 1025359.6 1089485 1751037.2 836479.4 937977.5 782025.9 4274241.5 0 1177646.5 0 1162075.9 873554.8 0 3689156.4 1414612.9 0 910944.3 2503537.8 1251718.7 0 0 0 0 0 0 0 859173.3 0 511844.4 309982 903885.3 1753688.6 0 0 578101.2 0 750799.4 0 713598.6 2867691.9 1957797 1882984.2 0 1066103 3830874.3 0 978894.1 544939.5 0 0 0 0 0 974314.6 1919754.8 1839642.3 0 0 0 0 0 4071218.5 0 0 0 1948454.3 0 2152009.1 0 0 0 0 0 0 0 0 1438846.3 0 0 0 0 0 0 0 0 1142753.9 0 2822803.2 842226.1 1205696.2 0 0 1485185.1 0 0 0 0 0 2342394.2 0 4536398.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043325.1 0 0 0 0 0 0 0 0 0 0 0 0 1437949 0 0 0 0 0 0 0 1734581.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.443_226.1 - - - - - 86.443 226.1 4 87.0088_157.2 0 0 7750167.6 7728378.2 0 0 0 0 2670588.8 4884746.2 4767881 4436403.8 4601499.6 0 0 0 0 2344477 3426390.9 0 0 2952907.2 0 3767687.1 3685502.7 7533002.1 6546643.1 2726990.3 3166771 4562167.4 3075737.6 0 3888305.9 3689774.2 4790776 4721854.6 3504673.7 1769579.9 3415240.9 3175840.9 2176845.2 1789888.2 2820594 3191494.1 3068422.8 2677383.7 3262862 2408153 3423540.1 4551105.9 3636730.7 7937355.9 8325581 6837738.7 3345552.5 3132143.3 2638470.7 4388029.4 3228545.1 3938712.5 2722721.2 6609265 3189487.8 4971326.9 3737318.4 3991309.5 2874721.3 2903819.5 3044731.1 1972954 5377439.7 3543055.9 4051491.6 4090178.8 6776876.2 7830138.4 3794613.6 2861212 3324909.2 3521672.9 3211343.7 3113873.1 3186960.2 3265464.8 2310757.8 3078642.3 2821236.5 2122363.7 3497509.1 2643136.7 3325944 2797113.7 2003539.1 3855163 3274511 3038569.5 3276566.8 4176038.1 3055656 3265056.8 4924147.2 3394827.3 4147115.4 3344550.3 4957486.4 3597934.6 5054346.3 2772742.5 3250343.2 1702126.3 3359254.4 5241745.5 6354659 5012788.2 5915459.7 1996574.5 5127919.7 3697057.5 4074816.5 5222775.8 3379228.5 4008438.6 4644479.9 4241872.8 5237845 3785658.6 1493456.6 2542166.7 4009461.3 3137860.9 2015986.9 2275267.1 3819851.9 4178833.3 4725895.7 4187946.6 1603183.3 1963472.9 2117494.6 4111191.1 2284522.9 2754145.5 4152861.8 3307970.9 3246072.3 1681743.6 6059263.3 6231663.9 7279115.7 4111271.2 5025422.4 4967513.5 1244781.8 3360286.4 0 3823431.8 4165654.6 4772365.4 3391549.9 3712267.5 2173067.4 4191168.1 3220161.2 3111388.7 4517481.3 3130986.8 3988876 3079724.4 6699668.6 2058095.5 2488267 2308317 2526575.4 6193439.3 3649521.1 5184297.9 4729383 643220.6 4838033.9 3543860 4705803.3 5365174.3 3268582 6798920.1 2496662.8 3959605.4 3803602.1 4789218.1 4018718.6 595462.2 3883552.8 2159400.9 3828888.3 2737104.1 2965569.7 2994645.9 5641816.2 6025455.4 5687390.1 3829085.3 8098760.5 3228916.7 5477810.9 4726548.4 2575226 1973170.8 4074199.7 2268663.9 4372947.7 3192993.6 4400063.4 3130862.7 6231265.4 3542102.6 4437454.3 2041899.2 5074370.9 4618101.6 2581127.7 3004492.2 2956998.7 1319143.6 5891599.4 2048693.6 3316240.2 5195544.7 3901188.3 3765325.8 2602552.4 2727423.7 3691960.5 3020301.5 5161234.1 5006282 3485577 2582732.5 6022089.4 2710465.5 4568441.5 4442132.8 1405436.9 3300759.8 4338350.8 4126872.1 2202577.3 5941813 3748787.6 87.0088_157.2 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M-H;M-H;M-H;M-H Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 87.0088 157.2 3;3;3;3 87.0088_25.3 34786370.9 36875239.7 38253017.4 43275675.1 14801135.6 13524553.5 33107939.1 41212261.3 11911069 5585632.2 2601507.7 7703248.1 29414081.7 14819000 32473899 38392675.8 22157739.4 14872463.1 1986571.8 21015934.7 26067645.7 11505080.4 28516507.3 3205540.1 7190400 36986190.9 41020663 2752945.9 4741775.8 1677688.4 11325817.2 44159450.1 2159340.1 10659331.8 8323753.9 3483801.1 2077129.8 8550295.5 17343040.6 18478304.3 20168117.8 3319476.6 13391858.4 17135514.3 4302866.7 7105231.7 28488874.2 10676439.3 35288581.9 34385181.6 33581932.4 32899989 56596198.5 56133724.8 10997242.9 17501357.8 14274316.4 7182307.7 31604234.8 31696519.2 7221266 3358387.1 15973927.6 20865150.3 12388860.4 15302080.5 14394355.1 27414436.4 11692777.5 19593524.1 2182094.1 15693200.8 8310396 3978154.3 45984103.6 47681165.2 22246905.9 11725715.5 16959745.6 4879279 5557983.1 18402145.8 6388953.2 34331406.2 9160388.9 8710785.4 6005864.3 7798429.1 15587732.5 9520480.9 29656956.7 14640592.1 24095477.3 4644615.2 21658371 13616410.1 3571198.2 39008167.9 37255441.5 31891745.3 35959896.6 40767868.1 43218524.7 17258450 17606656.1 31321320.9 8599076.2 9031895 12824124 18878124 12373384 19637327.6 8474853.6 12730616 3061202.2 4213944.1 3288033.6 4859712.6 6997130.7 10746511.4 25510608.6 4142337.4 8515938.7 40617381.2 22563281.4 14252053.5 8869074.8 12893896 5050083.2 24912004.3 16211641 3733000.4 9284926.4 10308531.1 13767894.4 4748428.7 19708972.5 10466515.4 20040887.6 21674711.2 35937359.5 4182576.4 30626943.9 36161912.2 28429274.8 24424275.8 50712298.6 56944459.5 44268010.8 35367207.9 42127255.7 27990974.1 47424888.9 2206135.8 13722238.5 28283392.3 10408066.8 26258788.4 34172811.3 5976405.6 3816320.8 16875042.8 2744350.2 9205783.6 1786529.4 11002805.9 12306679 21268930.8 2983505.8 24794844.3 16994072.5 14408132.3 7056591.6 48140329.3 35183552.9 3458356.5 2891887.9 26225572.4 23048478.5 4616348.2 4075825.1 10382002.2 33418891.6 6769725.3 18024714.2 15631495.1 18160528.9 21566925 5821018.5 8519022.6 12243793.1 22368681.4 29407782.1 16644109.3 15656646.9 6059762.1 51249258.7 37235264.6 38541252.3 34525587.5 42657623.8 43026067.6 4224797.5 44097514.7 12173249.2 5901367.1 13893240.4 18403075.5 12128762.6 1578615.7 17189138 13423794.9 2711047.4 24688487.9 22110083 18684156 9966203.4 8423405.5 3101549.6 9990152.1 8550763.1 8374427.6 48879086.9 47697699.4 30246150.4 9548258.6 2457295.1 49947018 15635198.7 13826530.5 5867214.4 15650262.6 7391683.2 9417385 13606289 11791709.4 16771010.7 21736877.1 2546295.3 9451831.9 26760000.8 12186738.2 18078812.1 34843626.1 35367818.3 34151471.5 27637598.2 87.0088_25.3 C00022;C00222;C12069;C20363 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate;Ethylene carbonate;13-Dioxolan-2-one M-H;M-H;M-H;M-H Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N;NA;NA 87.0088 25.3 3;3;3;3 87.0451_192.6 1561118.1 738371.4 1458516.4 905793.5 587842.5 1214836.5 1169000.3 932245.9 954363.1 739295.6 1213622.8 996330.3 500410.5 1094530.6 1081588.9 948589.6 839216.6 1248334.6 817759.9 1183152.9 240853.6 1146448.1 1080654.1 981430.6 1022145.7 871382.7 860586.1 797413.6 813491.6 1159626.2 1094044.8 967099.9 589257.8 1233499.1 1214616.4 957878.5 1159681.7 507418.3 856567.7 976907.2 1103137 1370825.5 1556677.5 496991.8 939128.4 1106550.9 1256079.6 1231342.9 1310476.3 1209228.6 664170.7 698683.4 852790.1 585776.6 912503.4 882824.3 943670.6 1161706.1 1090898.7 999424.7 975639 746350.1 996858.4 623903.9 1003171.3 937748.6 705127.3 1176586.8 1290758.1 510057.6 1476851.2 1014375.1 1272652.8 856173.2 1180620.3 828955.3 573552.4 1153049.1 1232860.6 1553683 1016959.3 1099214.8 1556866.1 1291194 1036222 764513.6 991311 1121013.3 1089400.7 1544485.8 708060 777511.2 1113339.6 1221396.2 1304176.2 586579.3 479229.4 1631249.4 1124603.3 633306.8 1089303.2 1139416 1542767 1252432.5 1257270.3 1282765.4 1149527.6 1165245.9 1111515.9 1466379.3 935958.4 769816.7 1184091.2 796603.6 511874.6 1042278.5 1139938.9 977310 1419626.3 1072529.3 873722.7 862480.6 1080261.2 644838.5 814801 1048984.4 783549.5 972885.7 1105319.6 566844.7 779024.3 1291573.4 933343.2 939040.6 529998.4 849618.7 993027.2 1322970.3 834709.6 852336.6 568355.1 1029988.8 805229.2 721390.5 319789 842809.3 1346950.5 1299284.9 1050212.1 650351.8 669996.5 537406.2 1107734.9 511495.1 1204386.7 789427.2 1311461.4 1037890 1094228.6 1164704.1 1237624.6 916662.3 588836 1171811.6 815560.2 1078863.9 1429523.8 1186505.4 1069940.6 652410.1 1646855.7 780335.3 963193.3 1010851.7 1099026.4 742141.4 912486.4 1354874.1 651570 811970.5 857843 1657917.8 1132273.4 1232294.7 1191736 665551 704088.3 665745.1 830817.8 1380732.8 641918.4 1585714.5 1164295.8 1282405.5 1030891.9 938994.5 1364379.7 913453.1 963979.3 907373.8 713348.4 658021 1256441.8 852998 520778.2 1034349.3 549487.6 562750.6 462941 1602033.5 1095800.1 1102425.6 1010926.3 953872.2 693208 1179676.4 1500645.3 1494948.6 1172248.3 1132034.4 1148115.4 1387566 950611.9 1307992 1129432.9 819604.1 663184 914024.5 1091056.9 1173255.5 811790.6 1317671 1116208.1 965813.6 1195927.8 979790.2 348037 790684.4 735757.7 1241048.9 839222.5 1324170.3 1387268.1 1440233 1098429.6 1335251.6 937193.2 87.0451_192.6 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 87.0451 192.6 3;3;3;3;3;3;3 87.0451_293.8 1475813.8 1015250 1928069.8 1289544.5 764001.6 647781.1 449686 546695.4 674658.9 365398.9 691885.3 867892.1 620505.3 636351.6 839786.9 1058680.5 1233904.4 544215.1 1213404.9 1311703.9 627265.6 575814.4 317557.1 361552.2 485488.5 722865.3 929095.5 804137.3 540571.3 747509.4 211278.6 849056 1067293.5 755278.4 926666 492245.5 1082033.6 671508 407834.7 924942.2 286916.8 910626.5 1213377.1 701593.9 572532.4 427963.7 721309.2 696294.9 515107.1 522463.9 251010.9 754763.3 1649290.9 947914.1 753081.3 1671187.4 956312.5 1124986.1 587287.8 771832.9 1355464.8 401663.3 697637 533667.3 364107.4 681242.7 1191725.5 610075.8 1081198.5 514406.4 578017.4 623439.3 1025465.9 707234.7 980189.3 581800.4 806847.1 534909.8 607419.5 421314.7 905672.6 438149.7 501767.9 730138.5 1113586.5 543457 578814.4 680104.2 548300.4 694906.9 230379.4 544744.4 483950.3 689518.7 434114.5 447632.2 886805.2 923704 589040.1 668738.2 772729.9 1140997.8 829401.6 715531.7 939066.3 708619.5 700828.3 875924.6 519769.8 822059.3 1049094.7 939447.9 521558.3 444327.8 672757.6 548806.5 685564.3 492998.7 490310.1 592293.1 563318.8 458554.7 500419.4 530333.3 1058004.2 785808.6 1487498.5 805108.3 477983.1 412977.7 435332 661435.7 767929.5 475488.8 435470 459943.3 832776.9 467541.2 1123880.3 1031317.2 667812.1 409082.7 480804.8 556363.5 548024.9 406293.6 860340.8 1623561.1 506823.8 535286.7 467462.6 927762.8 381032.5 422865.6 557196.9 350278.8 368429.8 403470.7 1129348 466485.6 615747.6 615048.1 373814.5 402127.4 1744637.7 538827.2 486054.7 1248676.2 778158 802614.3 626106.8 812345.1 799743.9 1239764.6 1120253.1 444887.8 978803.6 429189.3 725168.3 953090.3 350169.9 740417.5 901589.2 741539.4 845871.6 1118242.3 1702072 623697.3 340419.5 1099635.7 723807.9 769082.4 631482.4 655098 273448.4 1419421.6 672214 681457.4 1131291 372024.7 1073284.4 384170.1 782306 591748.6 392497.2 534436.8 274637.6 1096206.9 384707.6 591763 1097830.7 833644.7 1142533.8 490153.9 438927.3 364526.2 850118.7 1091288.6 1076034.4 1148092 772331.6 735818.9 702971.9 888952.6 917308.4 922529.4 499203 555007.4 1113249.2 444231.1 791068.7 808743.7 365441.9 1019309.1 792864.9 353908.8 326708.3 1637989.6 870528.3 816737.8 671843.6 1915164.6 472154.9 424790.3 996249.3 1183942.4 417172.6 87.0451_293.8 C00246;C00466;C00810;C00849;C01769;C02632;C14440 Butanoic acid;Butanoate;Butyrate;Butyric acid;Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;(R)-Acetoin;(R)-2-Acetoin;(R)-3-Hydroxy-2-butanone;(R)-Dimethylketol;(R)-3-Hydroxybutan-2-one;Ethyl acetate;(S)-Acetoin;(S)-2-Acetoin;2-Methylpropanoate;2-Methylpropanoic acid;Isobutyric acid;Isobutanoate;Dimethylacetic acid;Isobutyrate;14-Dioxane;p-Dioxane M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N;InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N;NA;InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N;NA;InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N;NA 87.0451 293.8 3;3;3;3;3;3;3 87.2302_244 0 747353.7 0 567540.8 30987.6 0 1503866.3 532305 1196843 218820 652960.3 3274405.4 2102504.7 0 1334149.5 1699934.6 652944.7 5291328.9 3883520.4 2875626.1 230054.5 5988202.2 1572091.2 999750.9 1963789.4 502518.5 1988650.2 598006.3 3223854.1 1103168.5 969978.2 1095822.2 880124.3 5935998.4 4363700.1 1229736.7 8926659.2 3083060.4 0 2786495.4 0 2994915.4 3545515.8 1874538.3 2576153.1 608724.3 331551.2 1263690.9 2937307.6 712584 1050341 898116.1 1563188.8 3439162.8 3694428.6 2971112.8 4106321.1 6734606.8 2713067.2 642861.5 3400719 1778162.5 4609511.4 1875550.1 1434817.8 2282417.5 382735.8 2672689.3 2236143.3 7888726.7 314650.3 1344205.6 3286873 3631356 1934270.2 542725.7 0 4199606.8 1147212.4 284888.8 189412.3 744197 321837.8 509916.6 550199 456333.5 201937.9 131372.7 1198588.5 848427.1 929763 362488.9 369356.6 296972.5 371294.3 284077.5 4491400.6 628143 639546.5 120523.8 295786.8 821525.2 1081128.2 2720899.8 3036625.7 4361214.1 1716528.6 455142.6 3137934.2 5578352.9 384026.6 879374.2 4043056.5 476528.9 2715576.1 232575.8 2889846.6 907376 587889.3 5882418.8 3763744.2 1127891.3 1225884.7 260652.7 4780545.9 5085689.9 1363048.9 576092 619220.7 522250.3 3295418.6 5331606.1 3387239.6 632955.3 701047.4 1236330.2 705190.3 0 568688.2 654529 349042.1 656007.8 0 286003.6 707153 674467.5 579043.2 446489.2 408489.5 489737.4 406399.8 694430 3683457.7 5110081.7 944097.5 2068182.5 609247.3 1811813.7 2968128.4 692657.3 1080966.9 2831503.2 1040172.6 909657.1 1483987.5 1124623.1 971432.3 826071.7 198945.3 3963900.5 765832.7 3707598.8 2402370.2 390487.6 650920 360339.8 851190.8 5405678.9 1308488.5 2321512.4 2170755.4 1224601.6 962544.3 1068391.1 795091.8 8560829 2995060 1594780.9 6394789.4 533826.2 1087260.4 2233142.1 824578.9 699727.3 1134647.3 692434.1 683497.3 762916.3 234172.7 874656.8 833979.9 874758.4 1411233.3 1458212.3 1750060.8 1133928.6 1185236.4 606870.5 744729.3 1004163.7 1058183.7 1179130.6 1324586.9 1523817.1 1182100.7 909429.1 1383265.1 1279213.9 993280.5 997431.2 1118767.9 1165136.3 819047 794534 1521508.7 1292984.6 893220.3 6745831.3 1198813.6 2562563.1 3247950.3 1411853.7 6338215.7 1124512 0 1158691.2 2989681.6 1141599.8 1238893.9 1484309.5 4687929.5 1253024.9 6737515.2 1502813.4 876822.2 2388483.7 0 87.2302_244 - - - - - 87.2302 244 4 87.655_256.2 698543.7 2673764 2233276.7 746006 1096930.2 1391874.5 0 1801712.6 1372705.6 4527775 1423246.7 1751870.7 1254746.3 0 1847713.4 599938.7 748550 1091162.2 1819968.5 1804640.7 3954927.8 568823.2 0 4020387.5 1039618.5 720144.2 694973 817858.1 3595684.7 1071349.3 1124082.2 844464.8 1748931.2 1391077.1 2695909.4 1225546.8 1077020.5 786490.4 0 1289207 0 737225.9 1927383.3 2473753.9 1300722 0 773099.2 1666839.3 1197912.9 4798762.5 4298983.4 1859021.7 683218.5 591463.2 2996148.4 3318213.9 1301641.2 944792.5 1295717.4 1389040.7 2662793.5 1016596.3 1825107.4 2213186 2251492.6 684098.1 0 0 1059660.2 942696.7 632346 779148.8 0 1025539.4 2094594.7 3458332.3 0 0 1293342.1 749449.4 2866141.2 1355765.4 705196.9 333060.7 0 0 4820650.3 0 3709057.3 5198592.3 0 0 0 0 1983054.1 804301.7 1067956.7 1146066.2 587228.5 0 0 3035679 0 0 1252527 3669581.1 1669042.2 1696807.1 1148094.7 750756.3 0 2172089 522048 4155655.1 1664678.6 0 1494281.2 3013563.3 1260973.9 1309386.6 0 755475.2 2031190.1 2992472.4 2204453.4 956212.3 463740.8 0 469248.3 0 0 1380604.4 493523.2 1245406.5 0 0 3469371.8 0 589840.5 668029.2 0 5245116.9 0 0 252653.6 1021377.9 1304989.2 2555605.2 1398996.3 0 1144566.8 288467.2 0 0 932970.6 0 0 3749688.3 0 4117454.9 1202818.6 0 0 781135.9 4331715.5 273778.1 1813450.2 265342.9 0 0 0 0 0 1159125.1 2033297.6 0 298759.8 0 672359.4 2507845.7 1304793.6 0 0 537625.8 1528495.2 774696.6 0 1569409.5 0 1312565 0 0 2693455.3 2421742.7 3615769.9 0 2300648.3 2315322.4 3170822.1 1942534 788753.5 1845005.6 2018061.3 378194.7 0 0 1301165.5 0 0 0 0 1496358.2 2269935.5 0 902370.9 0 898903.5 871124.4 1261891.4 1333575.9 540724.1 6211602.4 135497.2 1880781.3 2036480.5 3532301.9 0 0 1374960.5 0 589043.9 2197678.4 0 247914.6 0 2801290.1 0 802155.1 1785454.6 2832313.9 0 3383759.1 1623769.5 1912187.4 3003706.7 0 0 87.655_256.2 - - - - - 87.655 256.2 4 87.8345_266.1 1150134.4 372606.7 854142.1 196200 447019.3 350817.6 768025.8 1278338 147207.8 0 0 549684.8 2459322.9 1422476.1 0 422647.1 642668.7 2136108.8 0 3031696.1 0 0 833479.5 163506.1 185044.3 864702.8 512086.1 3456622.6 155988.5 0 1807720.7 841395.5 0 3778580.8 159220.8 0 0 854759.8 288246.1 0 396296.3 0 0 0 190415 1627972.1 351880.8 942940.1 147491 1041389.6 176506 108859.9 3135591.1 692581.2 2362899.5 1701559.4 0 1256297.7 0 9139.7 47734.8 0 64796.2 79152.6 19160 0 233851.9 239483.3 0 1368796.7 936068.3 0 552983.8 2238486.3 39912 3142252.2 303309.9 2642335.9 19921.5 65125.2 385607 372526.1 0 1225493.3 732017.1 885043.1 2454817.9 142384.2 678087 1810480.2 691455.1 1412038.1 29959.1 1599492.7 39655.6 0 0 0 1725903.1 1776288.7 2395685.1 0 0 174139.3 0 0 2571022 0 0 0 995134.7 0 0 45271.4 0 209402 3014584.2 0 0 0 469210 1542789.4 0 33499.9 0 0 0 1368935.4 917111.5 0 678969.1 0 0 0 139884.3 594478.7 1253945.7 1770357.4 0 0 242637 1990946.1 447541.6 336023.9 554864 0 0 0 242697.8 137888.8 146493.1 151892 278346.8 310934.3 0 227042.1 190863.4 262400.1 943767.1 27513 2640381.8 160188.4 1465773.3 2382813 51812.4 0 632036.9 0 1033186.3 1263034.3 1266144.8 342205 285262.2 609996.2 1548963.8 355132 0 308766.8 0 1345426.3 2991462.9 127591.5 1783033.8 43107.1 0 2979745.5 77637.9 400008.7 2840908.1 2343025.6 635837.4 731767.3 0 1961366.5 0 1698776 131064.5 0 1302653.7 1136242.8 239901.1 193582.2 3393129.1 2719121.4 323214 154754.3 2164123.9 206486 293321.2 191402.5 241234.5 2080550.4 2593461.7 330870.8 136588.9 321259.8 0 1079575.6 864895.6 933551.5 0 1678783.4 470545.2 219756.6 178377.3 2806656 1307299.5 382412.2 338779.6 295017.7 0 994808.7 378131.6 2690845.5 0 459415.1 646471.4 543612.4 2086363.8 689613.4 420969.9 2611596 275294.7 541051.5 356740.9 953545.5 196503.5 87.8345_266.1 - - - - - 87.8345 266.1 4 87.9082_293.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311564.9 0 0 0 0 0 0 0 213121 0 0 0 0 0 1707453.7 0 0 267677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227088.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87539.5 0 0 540512.5 0 0 0 0 0 0 0 1136195 0 0 0 0 0 0 0 2111697.9 0 0 0 0 0 0 0 940285 178689.3 184413.4 0 2451294.8 205827.5 0 633848.1 0 0 175124.8 0 0 1793480.5 0 827014.4 0 301824.8 0 0 161768.8 222118.2 0 0 714932.4 0 0 325184.7 0 452490.8 0 165779.1 0 0 782286.5 336741.2 0 0 0 0 0 2276651.2 160875.5 0 0 0 0 0 0 0 108839 0 1267976.1 1783184.3 0 679812.1 0 0 702431 108262 2173472.6 343060.8 64975.4 588274.5 0 1670061 1338444 0 0 0 0 0 151602.1 0 253529.8 0 0 0 2246706.9 272023.9 124410 0 306911.5 1120904.8 0 1713914.5 0 0 117296.3 219566.5 192248.6 0 922730.6 1014508 1066830.9 2115721.2 176759.6 1772801.1 810377.1 279492.5 0 260957.9 308908.9 187298.3 2575572.4 158222.1 0 1271093.6 374132.6 0 1577462.1 215879.5 361351.4 356139 0 0 439150.3 335963.1 174733 252394.9 272565.7 2284767.4 358595.4 0 255937.3 851080.3 495339.5 423681.8 0 2009484.5 0 417549.6 0 434033.4 1220198.8 233493.1 0 742543.9 234300.6 0 0 98046.4 0 87.9082_293.3 - - - - - 87.9082 293.3 4 87.9726_25.2 7323870.8 2235766.2 4966770.7 4543483 6836318.6 5833801.9 2517602.6 8131500.3 9945082.9 9301451.9 11726652.1 6022408.4 11510191.7 11681583.3 8755270.8 10077133.8 8868948.6 8905583.7 7665163.1 8440438.7 11692751.5 7834578.1 10728524.3 5121642.5 6327168.6 4337732.2 4836283 9456370.2 5845505.7 11209128.8 4825788.7 8526487.9 9393602.2 7386097 9420305.6 9735140.8 10272588.8 5079316.8 6304979.6 10798510.4 14395097.3 8887689.4 12326601.3 7867027.2 6234965.2 7812654.3 7035953.8 7174603.2 8380521.2 7011533.5 2597147.6 1519777.1 3415820.6 5739294 8256842.1 11742914 8638771.1 8796997.3 7690322.4 9374229.8 6774355.9 10243692.7 9708586.9 8784031.2 7022510.4 3186253.7 8730465.9 10364802.5 5151195.2 8828908.5 8273628.8 9393733.7 9167272.9 10517893.3 1597571.1 1657513.4 10493631 7028113.6 9514786.3 10801875.2 8910289.6 8422615.4 7988506.9 11201634.9 8219083.1 9375518.1 9237384.6 9311147.1 8122241.2 8438176.9 8593268.7 10619120.1 10271309.5 10343736.9 10531110.4 9354848.3 6904711.6 3879383.5 2449381.8 1667123.1 1557687.9 2037894 2263553.7 10020531.8 5384008.8 7614712.3 7477750.9 9870138.3 6646071.3 8128893.5 9934046.3 8904789 10311494.8 12123686.6 4860447.7 5743791 10419949.8 7597263.2 10053663.3 13044107.2 6877648.5 8451058.9 9378352.3 2305834.5 8650648.1 6467411.3 7669754.8 6974485.2 6409422.4 6705764.6 8522582.9 12395748.2 10298207.7 8800920 8466114 8271502.6 8361200.7 0 7286867.7 6552938.7 10744875.1 11043361.2 8025323.4 9706277.3 8802525.4 8162553.7 5043868 1579563.5 0 3337735.9 2410639.3 9764814.6 5844320.4 8309624.1 8462372.2 8934226.2 10658535.2 8717843.9 10636993.7 5392725.4 12970323.9 7796016.2 8584701.9 9799868 12756494.2 9170720.3 8075505.5 9033574.1 9896729.1 3371912.2 7805719.3 6315933.2 8318789.3 5097063.9 8497400.7 6540195.7 12104218.5 2589217.9 11146955.2 8321566.7 14096291.3 7713763.8 10205791.6 5234156.7 7959476.2 9579097.5 8445333.2 8658333.4 6981033.8 4460425.7 8816577.1 4743863.9 8844983.5 6838338.2 8273758.4 11747815.5 8125582.7 5288694.9 1796728.6 1741959.6 2125383.3 2214156.8 10392128.8 12326588.3 7588109.4 8896696.7 3791365.7 9180165.2 6617174.6 7436323.4 6529921.2 10577685 9108067.7 10272773.7 7910366.9 7872202.1 10280144.5 8972225.1 8572039.5 7086381.4 11275192.2 10920878.5 1863623.3 1771948.8 10110417.2 10116886.5 9692887.3 8490658.2 9495671.3 7617235.9 10337057.8 4997906.3 10844825 8610489.8 0 9439470.2 7751891.1 9562397.5 9205885.4 8971605.4 8304296.3 5976066.7 5630933.3 9118145.8 6685157 4354569.2 10476297.4 87.9726_25.2 C12538 Ammonium chloride M+Cl Unique NA 87.9726 25.2 4 88.0404_158.5 717454.6 1815913.9 2542597.1 2449540.5 930753 800806.9 2264656.3 1971501.1 1258188.9 1136429.1 1570375.5 941297 1224919.1 1515542.6 1392918.8 621028.9 933204.3 1058942.1 598560.6 1540601.3 1287180 1691428.4 1768748.5 1792563.7 1595843.9 724823.9 1464555.3 1124950.8 945614.4 1218126.2 1580632.5 2308858.4 1673207.7 458402.1 2371685.6 1053332.2 1140243.7 728573.6 1587710.9 1228720.1 1089572.5 836729.7 1547140.6 1915919.1 1381052.2 1597444.3 1515279.8 1895314.9 1587293.5 997442.9 1678555.8 1708996.4 1801822.7 1600903.9 1152120.6 938972.2 956103.4 947298.9 1592953.5 2224923.8 1858852.6 1631905.4 1797618.8 920205.1 1203652.4 1346268.3 2493093.6 2027741.5 2240028.5 2240225 1204663.8 1179473.9 1104843.3 1810860.1 1014904.7 1334071.3 1510257.8 1229886.2 1514527.8 2462113.3 2062497.1 2663093.5 1049874.3 1614520.1 1211339 2045850.1 26975.2 1348865.9 893638.7 761097.5 1061988.1 1202966.7 1133234.2 1111940.9 1822310.9 1554350.6 403210.3 1034877.2 1191165.9 1315476.6 1391744.4 1876462.6 1118685.5 1353524.5 1506625.9 1872499.9 1978087.2 1662689.7 1566331.2 1792918.1 1906828.4 1869059.2 1836513.6 1287185 523997 1286936.5 1230445.3 1408467.7 1615341.5 1221784 1274287.7 2035645 1231727.2 804608.4 857457.5 704456.1 1932483.8 982062.7 1013132.5 470742.5 1345502.6 1096601.5 1397945.5 956552.5 1326201.7 565466.6 1236468.9 1534035.4 952721.3 1529533.5 1069134 1509521.8 1348851 1482850.4 1838225.6 2383615.8 1537241.5 1427849.5 3799743.3 2855139 1818163.2 993255 2868364.8 1071229.5 592830.9 1946356.4 1691101.3 1276917.8 2021323.2 1697282.2 1537912.2 780590.6 1265891.3 2008494.6 860304.3 566305.6 1295615.1 1659619.5 1018184.3 1980006.1 653380.5 1003280.8 1468080.5 1834600.3 825309.7 1118903.8 1903290.4 2197370.7 944368.3 1029133.4 1334427.7 641577.5 1165220.4 1482894.1 1385221.2 1029873.2 1645380.1 757359.7 871961 1540357.3 1222124.3 1350462.4 1018085 1341878.8 965120.9 2032818.8 1435785.6 1953889 1870671.4 673507.2 1567826 1233683.7 1796094.9 1408866.4 1616774.7 1749224.7 1718922.8 2011933 1333695.2 1742427.2 869422.1 1734199.9 1273298.7 2485796 1815775.5 2779615.8 1114567.6 1528335.9 1441228.8 1737722.6 885800.2 2150517.7 1387661.1 2459300.6 1626522 1941786.5 1512223.5 1279967.3 1146528.9 1452323.3 1514905.2 1504780.2 1426349.1 1520449 1104128.3 1005991.2 738952 2055059.9 775997.6 978211.8 1241543.5 989942.7 1198803.6 686244.9 119082.9 532693.5 683015.6 88.0404_158.5 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 88.0404 158.5 3;3;3;3;3;3;3;3 88.0404_26.5 2693221.7 6417970.9 3518973.1 4181469.6 3447129.8 2343385.9 3708488.6 4061236.5 3037656.5 1359133.7 4170642.3 2185658.9 3164100.6 2949553.9 3569226.8 3077077.6 4240418.5 3185504.3 1122808.9 4586239.8 3456325.5 3466759.2 4390830.3 4085391.1 3722910.4 3261950.1 4470184.3 3858741.3 4056464.4 4538591.7 4006668.2 5346279.7 3071485.8 2387379.9 2440193.7 3407067.2 3423024.7 3357488.9 4620124 2820712.5 2616591.6 1906860.3 3443189.8 3915912.7 1029021.6 3680333.2 4287891.4 4517817.6 3666852.2 3352728.1 6467506.1 6916994.2 5552931.2 5186029.3 2625511.8 3072457.4 2583168.9 2608534 2919454 4276551.4 3725517.4 4065762.8 4055054.9 2774596.7 3610797.6 3242826.7 5946857.9 3026320.6 3198804.6 3648697.9 3279833.6 2225870.5 2923476.7 2310875.6 3752846.5 3647643.8 2299104.2 2925232.7 4506272.1 3423490.9 4124793.9 3919954 3240978.4 2926229.4 2563541.3 6229667.5 2744321.5 2246162.1 4661145.5 2738134.4 3388765.5 3640674.5 3662535 1916419.7 3278978.4 4213868.8 3610184.5 4483701.7 3377293.9 5715110.2 6239709.8 5252296 3017793.6 2809452.9 3638585.6 3296045.7 3083537.5 3058443.4 3383442.3 3718541.6 3493533 3079824.4 3842389.4 3477440.7 3827110 2914463.5 2375303 3175008.5 2972709.9 2940842 3619500.4 3440085.8 3266052.7 4475528.6 3284941.4 3665720.4 2853198.7 3347399 3656442.9 3897213.9 3151308.4 2731077.8 3947480 3129880.3 3475319.6 2625793.9 3262870 1462707.4 3841637.5 3010656.3 4583259.2 2199332.7 3873684.6 3429978.1 4843123.7 4689852.8 4665129.7 4332149.1 8143059 5392570.7 3127264.4 2110993 4790505.3 2928897.8 3122577.9 3250971.5 3086769.5 3592258.6 3786321.7 3346266.2 3213645.4 3953362 3272815.6 3549850.1 2670417.8 1638575.2 4134723 3918776.8 3522131.4 4007897 4431184.6 2076787.2 3147160.8 4411972.6 3067076.8 4033277.1 4181262.8 4449757.7 2773916.7 4023573.3 4174184.8 2625506.4 3429399 3718001.9 4719501.8 3940666.4 947565.9 1518427.3 1252503.8 4092642.8 3952853.3 3970463.1 4395280 5004331.7 2420725.1 3659588.7 3911565.9 2939486.1 7177660.6 7413941.8 2961672.8 3594395.9 3218049.3 3969733.8 3589902.3 3423706.2 4225199.1 3691893.4 3590869.9 3037073.2 4270466.6 3903942.8 2674725.1 5802675.2 4115230.8 3621583.1 3197672.6 2955758.2 3188980.1 3987878.8 3750699.9 4430481.4 4026382.1 4836782 3592082.2 3737785.3 3245786.1 3944577.9 3641369.7 3372768.9 3668591.6 3830878.1 2906239.7 2881709.7 1034180.7 2620003.6 1223033.3 3315148.6 2245807.6 2849711.1 3024598.3 4524240.2 3214042.4 2791623.7 3211253.9 6365507.5 2102104.4 88.0404_26.5 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 88.0404 26.5 3;3;3;3;3;3;3;3 88.0404_294.4 282174.7 1037244 713665.9 573891.4 596121.9 644728 655333.4 1051499.7 959487.7 1178830.7 646923.4 378428.3 863024.6 727813 599783.1 373007.3 1119595.7 726229.2 1206903.8 849200 1097274.3 563462.5 247755.5 251010.9 1248786 357498.5 1297778 432973.4 546246.8 1210802.4 707692.5 987641.7 1746788 529609.7 578511.3 912593 713417.5 1043694.6 1584320.3 498932.7 174806.3 678603.9 635042.8 856114.4 776863.4 396049.8 705658.1 1161205.1 726741.7 850745 702469.2 654041.6 816762 1578558.4 322538.7 478020.3 735283.4 836137.2 1035076.5 1023314.9 1069749 1143397.1 391080.6 1029953 677876.5 628950.1 838424.1 541821.2 1093945.4 850933.2 386095.6 481859 267142.8 549961.5 522395 1588381.6 416075.6 718847.3 1223978 811052 662258.9 476156.5 550481.9 1165645.6 364519.5 645904.3 230654.6 209040.6 1616230.8 1040440.3 1068432.6 745383.2 923630.3 619741.2 695766.3 1330537.3 304954.1 846788.9 601467.3 865635.8 852146.4 1135585.7 1363258.9 392378.9 1436152.3 518938.2 779983.6 313411 1473410.2 613417.3 959006.6 754580.8 602257.6 679735.7 705911.1 354285 221656 488366.5 588102.6 878488.1 440415.7 1061512.4 528078.4 1080158.7 610421 1052636.1 419597.1 633362.8 446225.4 565065.3 435517.2 781613.2 964779.4 879343.3 370296.7 500958.7 666998.5 120690.5 1034977 630896.2 542724.3 581686.1 1014667.7 725974.3 466984.5 1602324 1067184 1348082.9 988789.6 369278.8 661317.7 570821.1 488607.5 950231.2 989405.3 396606.8 351013.7 656044.7 372079.2 891407 1080059.3 443388.8 402949.9 659746.5 1048536.8 1645940 492701.3 819233.5 453211.8 1039279.5 1201622 553959 751365.7 912051.7 665592 1705990.4 736018.3 964706 1279923.6 317520.2 236853.6 798123.4 1219268.4 505502.4 792946.6 681174.6 419795.4 427197.1 498126.6 455554 522669.5 1156941 1628997.1 1190760.2 690601.7 677485.5 1209507.8 812695 836757.8 522005.7 899856.1 1168451.5 760674.4 743715.4 900039.1 348840 660913.6 760854.5 634249.9 1517774.1 571157.8 1160882 1405941.9 621556.2 1593891.1 828404.1 957751.5 457594.9 359553.2 932975.3 1068365.1 342117.1 858097.4 1377701.2 938254.4 559161.5 745199.9 677061.7 851807.3 1491487.2 74540.9 964329 803375.4 962340.5 328086.2 783961.7 362066.3 1351562.1 1032163.5 511243.9 435463.4 342080.6 1014654.9 582927.2 771090 583392.1 154142 88.0404_294.4 C00041;C00099;C00133;C00213;C01401;C01537;C02116;C11488 L-Alanine;L-2-Aminopropionic acid;L-alpha-Alanine;beta-Alanine;3-Aminopropionic acid;3-Aminopropanoate;D-Alanine;D-2-Aminopropionic acid;D-Ala;Sarcosine;N-Methylglycine;Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;Urethane;Ethyl carbamate;2-Nitropropane;HMMF;N-Hydroxymethyl-N-methylformamide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N;InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N;InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N;InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N;NA;InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N;NA;NA 88.0404 294.4 3;3;3;3;3;3;3;3 88.1854_293.3 763873.6 389616.7 883444.2 326789.5 337320 404310.2 319613.4 473150.2 2440279.4 1081581.8 2049825.3 459934.3 1441683.9 402882.2 467707.3 407095.3 297369.7 1511060.1 859958 416521.8 250640.1 409082.5 311003.7 394395.1 536803.3 339835.7 371550.8 351534.1 573012.2 1921119 416264.2 432483.9 379522.7 1481246.8 435403.9 708773.9 551307.7 552743.5 609361.7 603771.1 117949.1 524867.3 817952.6 344291.6 467403.2 616598.5 461418.6 661093.6 478319.6 536482.4 536925 488994.2 311461.5 310644 545546.7 520930.4 652563.4 402819.5 550649.2 461553.1 657724.5 359796.7 597241.8 448793.5 647545.4 292712.2 159513 533152.1 574295.7 517965.3 815444.3 794509.3 395129.9 731321.6 676595.4 519917.8 331657.1 847303.4 1062251 1182140.7 0 786200.2 648379.6 578362.5 305793.2 324598.2 699971.6 1142426.8 1027110.1 1266725.1 648446.5 680936.3 1138608 705076 1127474 1048536.5 512585.9 719745.5 940023.2 972556.7 936300.7 811314.4 794779 694784 767710.9 962815.3 1028751.3 750693 839730.1 888510.7 288314.1 912694 748722.9 380891 360801.4 571572.1 375056.9 724543 503229.8 482920.8 0 263178.2 505486.1 501259.6 264668.4 684128.6 547504.2 493098.7 460421 354838.1 164522.1 523805.8 180348.6 995545.3 352533.5 132114.7 332355.6 0 317902.4 907626 256658 173043.1 0 0 207412.8 2522205.1 446073.3 2304872.7 0 0 1251252.4 911707.7 1069857.2 134094.3 0 146250 766668.2 194900 1603864.7 278138.8 1662333.7 0 719386.3 0 0 0 0 0 0 0 238572.8 0 0 0 0 0 0 0 0 0 0 0 0 115655.8 0 0 236264.1 0 0 0 0 0 0 0 0 0 0 0 0 0 447606.8 295701 1475565.7 1101557.2 0 0 0 0 1562870.6 0 0 2115653.8 1284629.1 842314.6 961671.5 227356.4 592706.2 820098.1 255960 0 249281.1 236259.2 441488.9 232616 0 325110.8 536567.2 1104987 261516.9 241184.5 0 1282756.8 0 844596.7 0 259318.2 0 289826.7 389899.3 1984500.2 0 264107.2 809159.2 333277.5 310354.5 216535.6 0 88.1854_293.3 - - - - - 88.1854 293.3 4 88.5883_46.3 0 0 0 0 0 0 0 0 327110.1 0 559882.8 247589.7 0 119222.6 418658.4 906886 0 0 0 0 0 692383.1 0 77364.3 0 0 0 977878.6 494844.6 0 491514.9 0 0 0 534190.7 0 157080.3 0 219031.8 415957.4 185830.2 375184.5 1862505.8 0 0 190903 647449.2 512762.5 0 0 0 0 0 0 203272.7 0 222125.8 479577.6 0 0 1703883.5 0 0 558556.1 0 0 327334 0 0 0 0 0 262508.4 0 0 0 0 269391.7 0 0 0 0 0 0 0 235161.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347785.2 0 165909.9 0 0 221962 0 0 0 0 0 0 440814.9 179865.2 0 0 0 1245947.2 187890.4 557940.5 892083.9 0 483591.3 249960.7 7544.9 0 358279 0 0 0 0 1046675.3 0 0 164620.8 993176.7 0 0 0 0 0 0 0 0 899271.2 549108.3 0 0 0 0 0 1060083.6 334854.7 0 0 351998.3 519462.5 0 106198.7 1165893.6 0 0 0 0 0 0 338182 0 0 0 196346.7 0 254320.6 647801.9 224825.4 845118.9 222622.1 127619.2 0 0 464184.1 195859.4 325134.4 0 664196 731706.4 171644.8 0 0 0 0 0 0 0 620038.8 162010.8 0 642997.4 0 123542.2 0 103387.7 395165.7 0 0 0 625522.5 186587.8 0 0 65342.1 880441.5 465637.7 0 0 0 177357.7 956972.6 0 0 131929.4 366352.2 177429.8 0 0 0 530708.5 0 463938.9 0 960968.1 0 447541.3 1689193.2 0 0 0 0 88.5883_46.3 - - - - - 88.5883 46.3 4 88.738_189.2 0 251200.2 426780.8 463780.9 61293.3 69367.2 121495.7 131882 119664.8 224257.5 0 116396.4 0 0 0 76191.9 0 82813.1 0 0 313970.6 142061.8 0 0 0 0 0 0 665087.3 101323 383787.9 0 0 222706.1 0 2261385.4 59095.2 982348.2 0 114453.4 0 113072.1 176042.6 70317.9 90653.8 166156.6 64671.2 224527.3 26575.4 0 0 0 0 0 361697.2 0 132380.7 111536.7 0 50888.7 0 304673.3 317763.3 58098 0 1179248.1 0 1189536.6 152997.5 21182.2 0 165746.6 130318.7 0 0 0 0 0 737624.6 147277.1 0 72187.8 303356.4 0 29721 326412.1 19301.7 922842.9 200612 1006.1 1202703.9 54528.9 142643.2 57865.8 0 7281.6 219524.4 0 0 0 1325101.9 0 0 170531.6 142346.4 239056.5 442825.8 166820.3 377333.6 305198.5 104644.4 92256.3 160654.1 110695.9 145025.8 210807.7 322998.8 0 207519.3 121103.6 445139.6 0 98174.9 0 138857.4 129696.1 0 433432 2546089.3 122387.3 337648.2 113904.5 225569.2 87314.7 135727 91261.8 104740 0 99516.4 109290.4 114119.1 139671.9 84846.2 0 130134 252026.9 0 0 0 0 0 0 71748.4 0 0 784521.2 102783.3 0 244404.4 413376.5 1791893.4 46952.7 9628.6 90045.3 0 0 69698.2 130750.8 270278.2 119649 78642.3 81176.2 0 0 0 0 773334.3 41242.4 96528.4 90418.4 1588684.9 0 191340.8 120509.3 115090.9 126719.3 64311.5 73409.9 0 115588.1 0 375049.2 109481.2 167227.8 164718.1 59670.4 0 0 0 0 0 0 324624.1 282460.3 36595.6 157832.6 244672.9 105023.8 0 54139.4 263947.4 325759.6 262373.4 192203.8 190886.2 133977.1 481129.9 129450.9 309996.2 170500.8 288144.4 217865.2 0 0 381823 59628.8 0 187985.9 618538.4 354614 244630.8 427644.8 214581.2 622729.9 0 256081.3 252564.3 0 367322.4 498514.2 112294.7 331894 137217.1 0 0 0 615256.4 88.738_189.2 - - - - - 88.738 189.2 4 88.8266_47.8 0 0 0 0 0 0 0 0 392587.2 0 0 136617 0 247951.8 0 195476.2 730402 481040 753862.2 0 0 0 0 187248.6 0 0 0 0 0 0 225287.5 0 0 0 842317.9 0 894614.5 0 247607.4 0 229510.3 304115 0 0 35120.8 0 645776.6 206802.6 0 0 0 0 0 0 91942.8 0 0 0 0 0 0 0 0 97237.2 1054190.6 0 316955.9 0 0 0 0 0 718748.2 0 0 0 0 172924.4 0 0 498308 0 0 0 1253614.3 112505.9 471356.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896621.1 0 0 200322.1 0 846003.4 0 0 272264.7 0 0 0 0 0 0 0 273847.6 0 0 0 131164.2 265956.8 168107.8 625811.1 0 426028 235160.6 352477.5 0 275006.9 0 0 0 0 207141.9 0 0 0 322189.5 0 0 0 0 0 0 0 0 0 573485.5 0 167417.1 0 1013865.7 116401.6 600298.8 212193.3 0 0 228773.7 588034.7 0 0 287098.6 920541.7 0 0 1409355.6 0 0 0 0 1765.7 0 138574.8 0 243921 0 0 301474.8 100187.3 287205.8 724935.6 0 0 210725.8 407027 0 319302.1 182765.3 159544.3 0 0 0 0 0 0 0 0 0 0 77700.3 597296.3 195443.6 0 776828.8 300196.8 0 0 0 0 246762.7 1722408.6 0 365443.5 248939 0 0 0 0 164713.6 385735 0 0 612850.9 811641.6 210844.2 0 0 0 288254.3 0 166886.5 0 248081.1 0 126303.5 255757.6 0 0 0 0 88.8266_47.8 - - - - - 88.8266 47.8 4 88.9088_250.7 2883671.6 8598161.3 5437263.1 856963.5 4106890.7 4807450.9 1213141 2449313.9 3087516.3 5156918.1 5213252.4 403119.7 892141.4 2619165 4207842.3 3347593.9 2480953.7 6080005.3 3137089.4 6722007.9 3855736.6 1420577.3 761664.3 935309.6 791542.9 2225169.6 2252929.6 2309358.2 1053339.7 1300852.7 3404639 1291044.3 2893770.3 3390929.4 4225031.6 3946275.9 2396631.9 4661052.5 3667457.1 3103440 2063531.6 204116.8 1335269.1 780785.8 4553400.7 1095852.7 1994966.4 941408.4 2426239 2120344.4 910099.2 0 5676871.4 4479202.9 2513716.6 1252624.7 2284792.8 2591942.1 1517062.6 1499807.9 2740402.1 5801386.4 3650704.3 1349568.3 1754717.4 1662520.1 1611101.4 1947966.4 1621339.2 1493439.3 1491735.3 6080624.2 3159464.4 1447088.6 6246036.8 5782912.2 1231493.8 1390182.5 1194724.6 3557886.2 1080277.8 1479730.7 2083677.9 1323956.9 1259488.5 3995248.3 3567657.4 1753819.4 1546536.8 1295648.6 1572852.2 6113967.7 1372288.2 1629122.9 1299348.2 5481075.2 2695209.6 2053910 4377152.8 3028938.2 0 3484977.3 4492865.4 424645.9 3336142.2 174581.1 2048867.3 2162190.1 4309804.7 5009674.3 1294005.1 2000328.1 5746358.7 1319925.2 5866452.6 1181784 2063601.5 330308 2442844.4 5261018.2 836835.7 4969507.5 270511.5 2447199.5 2272784 5610074 1025141.5 2620036.2 1871013.3 3368428.4 561778.9 5217736.6 4931579.2 3931455.6 2544446 579908.2 211442.2 0 1426406.1 3463173.3 2632649.2 3854026.6 1101998.4 4801139.6 1785900 1517881.6 4739104.3 2322776.3 0 0 2641547.1 3191716.2 799748.1 815190.1 931032.6 3750498.5 612911.8 1060372 2995893 4653017.7 3131506.3 3429542.1 2183521.8 8650426.1 3750541.4 2755353 921895.4 2294551.9 1470546 1755927.2 1862821.9 2662267.9 1649275.4 1490988.6 3047856.2 816575.4 4780046.6 923842.4 799491.2 5117039.3 3612322.2 875978.4 1557952.3 6824563.9 2113085.4 4050878.6 3346702.5 3875426.1 405241.5 2330885.3 2114419.6 2097099.9 0 4897021.8 6636162.4 3922933.2 1239393.1 0 2387630.6 0 0 3358315.5 0 6518570.9 4047285.5 1324660 5061263.6 2385154.2 1245230.5 5166147.4 1268372.8 1565475.8 1307252.7 2656885.2 2034949.3 1114843.6 0 753316.6 4772462.9 2828961.7 3088094.8 0 3271038.1 0 3079559.6 2734166.6 478753.5 1317877.2 2171494.6 1846907.6 0 4033404.2 4445703.1 7191211.6 0 1867362.4 713049.2 147241.9 522577.2 3899197.3 1459474 4287738 3651996.2 3137647.3 3240499.6 4594849.9 1492280.6 88.9088_250.7 - - - - - 88.9088 250.7 4 88.9881_30.7 0 15275804.1 15198417.6 14406046.5 0 8165026 8194381 8245924.6 0 10271669.4 9033990.5 0 10719416.6 0 0 0 0 0 8159797.8 0 0 0 0 11446834.4 41478939.6 17133304.8 15721084 8181881.5 42773382.2 0 17689561.1 29960377.8 0 40702055.9 32156393.3 9932500.3 10554674 48217446.2 0 9942318.9 15415220.4 37261574 36755233.4 32785755.7 12849366.3 39202671.2 40942904.6 0 14290328.1 12172632.9 14886123.6 3797623.5 5293635 4605630.9 13349800.9 15809834.2 10208974.4 12294411.9 32204079.1 15002385.3 29805986.4 0 23307227.3 24310513.4 37963002.2 17414347.1 37926250.8 33728316.9 44562011 31364040 0 30526089.5 30221685.2 55266578.4 4071908.7 3945589.5 25085192.4 36747551.7 20001069.4 26623537.2 0 31921629.4 12308107.9 20775044.3 20640273.6 35355047.1 18921922.3 0 17305994 14433325.2 34041386.5 0 22209110.4 42176340.6 26481212.4 21275666.8 33327654.5 1574475.9 327943.5 2866568.8 6725372.5 5367638.4 5340232.1 21357478.2 26495811.6 22525787.1 16478353.1 28515796.8 29350814.4 24401614 36188693.7 22615270.7 40582229.8 18340896 11776666.3 31107973.5 0 0 28386756.7 28578082 0 0 21244453.3 5053083.9 24030496.6 36542628.9 13422001.6 20942232.8 0 19208323.4 22505773.4 0 15177364.9 22009089.1 22197441.8 0 17067831.2 10309216.4 31649162.3 31174754.3 0 34931414.1 0 13251639.4 0 81904160.9 9590439.3 8107658.4 8962954.9 3316223.9 4125313.2 1735839.5 11983900.9 0 13703022 17971759.7 9229151.9 0 0 24218939.9 17517935.9 0 0 15586034.6 0 17524266.2 0 23643699.6 0 0 21811218.2 0 26189559.7 5672002.4 3115519.4 0 0 49365671.5 32354878.9 29496143.2 0 13041238.9 28479372.3 0 21804920.6 24687267.3 41767656.9 22593467.8 48142073.8 38204021.5 24072899.8 25899094.3 27124182.8 28509249.9 48541649.2 30618937.7 5328643.6 4159651.5 3765458.6 2421986.5 1593758.4 2727869.9 15125284.8 16063802.9 27465966.3 17113287.8 28498224.2 12832761.2 29398496.3 0 32391629.4 36965399.1 48390597.5 46766874.3 28903553.6 27855976.7 29808638.7 41310635.6 27617112.2 30766062.8 12376238.8 35088095.5 4467155.5 3842410.3 15410260.5 20604380.4 10031858.5 28254082.5 17589242.6 27460818.4 41449123.5 18719053.6 27846009.7 17327476.5 14898486.9 19775153.5 21337214.7 21048559 0 11701290 37224940.7 44370493.6 0 1761212 972479.3 0 5074020.7 88.9881_30.7 C00209 Oxalate;Oxalic acid;Ethanedioic acid M-H Unique InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N 88.9881 30.7 3 89.0091_159.9 0 0 3836891.6 3177554.8 2427396.3 0 1507730.1 0 1434733.7 2020486.5 1959855.1 1656508 0 0 0 0 0 0 0 0 0 1192625.8 0 1293321.3 209398 1327758.5 2561278 0 973159.6 0 0 0 700293.7 1299865.1 2080836.2 889829.5 525252.5 1058764.5 759376.3 0 0 1410643.7 0 996170.4 886680 497911 1126914.1 0 2451287 2207661.4 0 0 2839305.3 2738339.8 1253737.1 0 1451572.5 0 0 1760016.1 0 1177535.7 1553654.9 1481443.1 1194570.7 0 0 0 0 0 0 1972880.6 1019270.7 0 1439952.7 2676712.7 1761898.3 570210.8 1252111.8 1568177.6 1280896.7 560530.6 1160394.4 886625.5 0 717231.9 1328923.3 911294.1 0 0 985908.1 0 0 582040.7 1598914.4 1028061.7 1750569.6 1993655.7 1287555.9 5027556.3 3204555.1 1684568.3 2210411.8 1173939.6 817345.5 746330.2 1246527.6 0 0 0 0 422636 0 0 1413500.9 1432263.3 0 1168451.1 1061975.4 0 0 840354.1 977230.8 1918530.2 807073.1 0 1467566.3 0 1196394.5 0 1722134.5 973142.4 0 0 0 1540045.1 0 1333275.8 0 1105695.9 0 0 0 936594.4 0 1086783.8 2686524.1 2454422.1 4743119.3 3722476.5 3228881.9 1868908.3 1522957.7 1899856.9 333202.3 0 1893958.7 1906270.1 292214 1734420.7 2780150.1 1445395.6 0 0 702417.2 1712405 897398.5 1285979.5 702602.5 670977.6 0 404474.2 2263770.8 1423640.1 1901307.5 1094013.3 845023.7 0 597471.2 940227.6 0 823659.7 2472101.2 1436541 0 0 1805578.6 0 664484.9 1750324.2 0 0 1274342.2 0 869143.1 0 2014772.8 1985349.9 3419523.2 2692807.6 2154474.9 3151502.2 1732159.7 0 3121135.8 5622.3 0 1337429.3 539569.4 1523657.4 1393050.3 1317678.7 0 1502456.3 1051332.5 0 0 2008996 2280984.5 2526494.7 657784.7 831165.8 2941948 2530130.6 0 1383263.4 995953.1 896858.1 0 1462262.2 2956533.5 1111641 1184002.7 966999.1 1372405.4 0 512145.7 492477 908914.9 1289457.1 0 732184.6 0 2353846.1 1594648.6 778666.9 0 89.0091_159.9 - - - - - 89.0091 159.9 4 89.0091_26.3 15663110 56115203.3 13424488.3 14329252.1 10573701.7 10128510.9 11796975.3 14585318.2 9107945.2 9148031.4 6600145 5638559.8 12652030.8 4674809.2 6004962.1 8295142.3 8238065 13369271.8 7362613.6 11657192.9 7275586.4 7790715.5 10191918.7 6799749.3 4704247.2 12621977.6 13120642.1 4483343.6 8522182 7663818.8 7714953.1 15432322 4478361 3004486.2 4827552.2 4179215.2 6552511.6 3001758.6 9083226.5 12541423.8 5817806.8 4830548.7 6174317 7989635.7 4138658.3 6423200.3 9372496.4 8722660.5 12818326.1 11399704.8 48314180.4 57367691.8 15860630.8 14464718.8 7664686.8 7495421.6 6886396.1 7799129 8434924 12089584.7 9067560.9 6355665.5 8125597.6 7676283.3 7685028 5044152.1 8754385.7 6295305.7 7716388.7 8723598.9 6477079.6 6224601.5 8487125.8 8285824.9 13132811.3 13698452.6 6629833.7 7677808.4 11715411.2 7754308.4 11242652.4 10518563 9521704.7 8997285.5 3660787 6634151.4 4755157.8 5688431.3 14269174.9 3540938.9 9371556.1 14117091.1 9611569.9 4959709.6 6335525.7 7368198.7 6508140.2 11769696.3 11551956.5 49046705.6 43821762.2 10930893 10572306 5161716.4 7217320.1 9021254.7 9062608.6 13580053.8 7148537.6 8963670.3 7426127.2 8388717 9176548.9 7806331.4 7765374.6 6151928.2 6088716.1 5508967.6 9515348.3 5583012.6 8139421.6 5465154.6 8165469.3 11645097 7653346.1 12462909.1 7663442.3 7977446.1 7326963.5 7543323 6870528 6944158.8 7601107.1 7681829 7475610.6 6358208.1 7712262.6 4393223.2 7231712.6 6684296.8 11404160.9 6955493.5 10988661.7 8382757.3 14288856 18086426.4 18327141.1 18474857.4 62392755.7 48521679.2 12861792.3 7025262.3 18051630 4442786.6 7189834 7926953.4 5095160 8914332.5 10876288 5471439.1 4412950.6 18462107.5 5483021.1 6214130.8 7280123.9 5252322.4 6449464.6 5452154.1 4808682.1 6155196.2 5829564.2 5362263.9 3747361.2 14243568.1 9490820.1 7371135.6 7246436.4 8758548.2 7139179.4 7428065.6 6741775.3 4911913.3 6521859.6 8119769.7 12036552.3 9574857 4920628.2 17919687.8 6565506.5 9144994.4 12910287.3 8551128.3 17651349.7 14011506.6 6693250.3 4424092.6 16145875.5 16260460.1 51933495.5 54386812.1 13367159.7 12442983.6 5553453.2 10638175.8 3371825.5 6354098.3 8468677.3 6313501.4 5823016.8 6345719.8 11322639.7 10270562.7 3922718.4 11519849.8 6032195 6551395.1 8721555.7 7036915.2 3738197.4 4313712.9 13209904.6 11622059.5 14970640 13608740.9 13335241.3 13551149.6 9161504.8 9613349.2 4034973 17033139.9 8104104.1 16273126.7 3495003.4 4037917.4 1735078.5 6577995.7 6745672.7 10006714.5 7345238.4 4800482.9 5174185.5 6456621.7 13172720.2 10895324.1 10262517.1 46080269.7 10614259.2 89.0091_26.3 - - - - - 89.0091 26.3 4 89.0192_119.9 701872.9 796999.2 185745.4 464002.8 316718.8 441416.7 154044.2 310520.6 275515.4 165696.9 347432.5 226309.9 439199.8 421979.7 403265.4 300005.9 223460.6 337144.5 233845.3 330420.1 288654.5 263711.8 317542.9 299119.1 205043.1 170523.8 267781.6 377196.9 245613.9 297611.4 276674.2 328108.8 242271.6 216728.9 150829.8 395606.3 144857.4 265360.7 439297.5 251135.2 480736.2 384055.8 325511.9 416987.1 399144.7 291904 469585.8 351371.5 390923.9 347567.8 450873.7 917985.1 195453.9 392512.6 495624.2 319723 270835.9 362110.6 407972.3 273639 344186.9 444613.1 336905 116932.8 288439.9 370244.5 281434 375304.1 328128 422156.3 352720.5 312617.3 346414.9 421209.7 240212.3 359257.5 256367.7 435134.2 532819.8 76387 331910.6 296074 346060.5 403352.1 351036.4 274895.1 421404.5 329379.9 163498.5 237521.5 426718 342250.1 274187.9 299507.1 204018.1 173075.5 390001.6 333278 87811.3 457525.5 497882.5 290999.7 391207.3 411095.8 538525.8 420673 619979.8 284742.2 345857.9 437459.9 453128.5 635814.8 370350.8 122396.5 166393.6 327902.1 284953.2 329063.5 199137 251364.5 333716.2 412869.3 187109.3 212621.3 244805.4 287559.7 206953.3 420472 441190 122737.1 168795.5 352048.9 281159.6 427071.6 208574.8 333332.1 301895 168903.6 321810.3 346725.5 141697.1 234085.4 332714.9 333495.9 252485.4 537255.9 394253.2 425704.8 559530.1 767887.6 178138.7 426701.6 118153.6 368918.9 326193.2 84238.2 430312.8 388655.3 442050.4 143790.8 279554.2 206521.5 315342.7 442832.5 417186.2 197092.6 188338.8 420791.3 483397 385816.5 233059.1 199515 220023.8 277969.8 218673.2 280309.2 360799 380754.9 421594.5 226019 251903.5 468255.2 521121.2 316652.4 295412.4 332560.9 420969.8 100469.6 440870.2 257779.3 399931.2 371794.5 326185.5 498648.3 391374 211630.2 398691.3 408969.8 410217.1 823941.9 221030.5 340917.4 265071.5 333154.9 330601.5 362424.6 374938.4 114442.6 416393.7 286258.9 365616.1 420859.4 351708.7 345421.2 360715 360908.9 290221.2 226585.6 427188.8 334492.7 256545.9 371505.5 275422.4 306870.6 305896.8 164751.7 122317.6 514705.8 247939.2 300445.1 405951.6 533432.6 566197.6 279290.8 185654.3 471020.7 295842.9 348088.3 305541.6 314324 146433.7 201812.1 120741.8 401255.4 327227.9 373192.7 433357.6 89.0192_119.9 - - - - - 89.0192 119.9 4 89.0245_26.2 1324586158 3576344154 1025328743 1048804660 891823558.5 803658518.8 928555273.2 1096897158 762057767.8 812445472.9 602033056.6 495751547.6 1076319819 447783512.2 629149268.1 713168766.4 705149579.5 1079142495 698379504.4 1014746396 682683824.9 708782682.1 880017238.2 584027206.6 470328927.1 1029129681 968330604.8 484009841.4 741463655.4 689620944.5 678506112.4 1226530093 451988164.7 357223816.9 483753434.3 441890633.6 633489939.5 336735039.5 764745939.3 1033672912 562644258.9 480070792.2 552905641.6 648945665.9 435638348.3 569197641.5 731973691.2 771354081.8 1040953182 940835119.1 3137271581 3819613041 1174867083 1081008737 735011036.1 713582834.2 614271384.6 690814887.3 737002802.9 1027062738 766138519.9 638586355 793575665.7 763999835.9 730622743.3 477167767.9 856321002 594937681.6 701805323.2 828491186.1 678771184 640920590.1 794637274 703154618.5 982499981.8 1031527106 613049465.5 654204081.9 884671286.7 622432433.4 931047952.7 845781198.5 745481588.6 757858088.8 395719719.1 571520315.6 464366043.2 532428597.8 1159169605 350074069.2 857912439.9 1144658998 758149835.7 460200804.5 567234682.9 644413677.6 571757423.5 870335042.1 853878131.1 3035908214 2970972983 867271799 884673498.2 516551026.4 661990770.5 812070352.6 762187460.3 1054605293 629082990.3 728630214.7 646018169.1 705473271.3 797446013.2 737620128.1 636866879.2 542609403 562961600 505869778.9 829589105.8 496050592.4 711090364.3 501132837.6 733631249.1 921242082.6 696846013.6 1026787206 831551927.7 701308069.8 639025509.8 643446103.2 618012199.5 616946558.4 717965942.7 742128788.8 653710539.5 601836051.9 707503177.2 398238878.9 616834932.4 590677449.7 902539388.7 636565217.9 888028440.9 707532605.6 1124286366 1320482075 1348088116 1373313293 3879178798 3007251054 952699669.8 546707505.5 1282092210 396753115.9 796296301.2 694454834.6 493736665.3 727397237.7 921220321.9 505726855.1 419865675 1361118354 472274268.7 551815355.3 675464170.4 533684674.6 605010947.7 524345673.3 459636490.4 584876560.7 612459853 590986004 426533111.9 1154367565 738410696.6 666024902.7 681290665.3 765629001.5 669587240.1 639626390.6 661657665 412686869.4 634318677.2 822939656.8 923691445.1 857973153.2 544172958.1 1395114710 627321573.1 755210275.5 1077983936 747876024 1364598872 1177783331 596027313.8 449553959 1297283363 1003090136 3410327790 3401420098 941084154.1 930036179.3 548531408 905587373.3 369117878.7 586054936.4 752756432.1 598388952.8 569836716.7 546805633.2 928064206.1 770660533.7 428729527.1 879057175 543611576.2 550914261.6 749331745.8 649582538.8 342648090.6 423934904.7 1112205459 939109964.4 1053517304 1011305905 1147154372 1095516900 726104647.6 850913546.6 436697432.1 1341204183 770660971.9 1359048822 355606336.9 383061689.9 378112399 585036859.7 643710148.7 926055227.5 692346926.3 489054624 542942776.5 619656926.8 1148478733 862047264.2 802462734 3051916671 898292283.8 89.0245_26.2 C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C07130;C07480;C08351;C08356;C10906;C13747;C15923;C19891 D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;D-Galactose;D-Galactopyranose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;D-Mannose;Mannose;Seminose;Carubinose;beta-D-Glucose;L-Sorbose;L-xylo-Hexulose;alpha-D-Glucose;D-Aldose;D-Aldose1;D-Aldose2;D-Hexose;Hexose;D-Sorbose;D-xylo-Hexulose;D-Tagatose;lyxo-Hexulose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;xylo-Hexulose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-arabino-Hexulose;L-Fuconate;L-Galactose;D-Hamamelose;Hamamelose;L-Rhamnonate;6-Deoxy-L-mannonic acid;beta-D-Mannose;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;2-Deoxy-D-gluconate;D-Fructose;D-arabino-Hex-2-ulopyranose;1L-chiro-Inositol;(-)-Inositol;muco-Inositol;scyllo-Inositol;Scyllitol;D-Altrose;D-altro-Hexose;D-Gulose;D-gulo-Hexose;D-Idose;D-ido-Hexose;D-Talose;D-talo-Hexose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;Theophylline;13-Dimethylxanthine;Theobromine;37-Dimethylxanthine;beta-D-Hamamelopyranose;beta-D-Hamamelose;alpha-L-Sorbopyranose;D-Fructose;17-Dimethylxanthine;Paraxanthine;L-Gulose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H Multiple InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N;NA;NA;InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N;InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N;InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N;NA;InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N;NA;NA;NA;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N;InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N;NA;NA;NA;NA;InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N;NA;NA;NA;InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N;NA;NA;NA;NA;InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N;NA;NA;NA;NA;NA;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;NA;InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N;NA;InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N;InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N;NA 89.0245 26.2 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 89.0297_134.3 620144.3 761958.2 589770.3 245138.4 443935.9 246975 423513.9 389336 171028 281481.5 272648.2 511032.3 362759.9 243751.3 360099.4 206374 190114.9 270304.3 290179.8 343449.9 406535.2 306219.4 228999.3 311707.8 260033.9 363922.3 298540.6 316998.3 338751.6 313538.5 289447.9 337361.4 305917.4 236888.1 271838.4 230944.3 377734 192430.3 385194.7 464800.5 366537.1 333179.8 323635 367667.3 323029.8 315909.7 418389.2 561982 327776 389221.3 580384.8 878794.4 419320.7 138783.4 484350.4 339216.4 229746 409325.3 384676.8 351986.9 414400.6 396209.3 389900.9 385193.9 485410.5 283451.3 247464.7 398990.6 359879.4 324573.5 223170.9 423311.4 324208.3 262951.6 414887 548737.1 308050.7 490348.8 275928 386433.9 416757 206002.9 342678.2 168141.6 264373.1 246580.7 288999.2 308099.8 399892.7 371480.4 326124.1 299403.4 292238.7 221865.3 283710.9 239648.2 415119.5 517973 382893.7 392597.3 657936.2 352807.2 244382.3 415127.2 484254.6 348483.2 289648.9 394629.4 476092.4 426130.4 362796.1 498802.4 314690.5 124842.7 376999.6 353986.3 393250.3 281069.9 452392.2 318306.6 431568.6 359007.8 242905.4 348520.8 307545.7 556229.2 321115.7 438535 432251 260736.9 191417 201306.4 356932.2 253202 236698 287152.9 288953.5 246197.6 320170.8 253219.4 186161.4 229263.6 383065.2 319721.9 303807.6 386976.9 516252.4 295679.6 743836.4 807080.4 525282.2 371803.6 307285.2 298378.1 306235.7 327919 232117.6 333006.4 149395 323753.2 265201.4 366858.9 393032.4 265988.2 384352.4 357207.9 334506.4 366227.4 338213.5 415663.4 395995.9 279674.3 302771.7 308909.8 205937.3 280300.9 213043.4 304136.4 609938.2 288694.9 272125.7 440367.3 451716.2 620742.4 254692.1 386453 115490 346304.6 295391.9 323913 436863 545656.4 424506.9 346101.1 295468.9 312294.7 409712.1 285599.2 385193.9 615696.6 240783.8 388886.4 414917.6 319291.1 355830.8 327315.2 96231.5 267274.7 263776.8 474763.2 411344.3 428663.9 344709.9 458596.9 353109.8 320517 282855.6 306793 330496.4 575588.2 396516.5 176741.6 267851.6 459055.4 372661.9 317608.5 336314.7 393516.1 347343.8 520386.8 555485 434589.6 313569.3 168799 258665.5 370649.7 243711.1 430851.1 387656.5 210385.7 205995.3 341690.4 274649.4 266652.9 356509.3 667555.5 229322.3 89.0297_134.3 - - - - - 89.0297 134.3 4 89.0398_161.7 0 0 4379060.6 3899710.7 1896370.1 0 1169934.1 0 0 1262295.8 0 1205355 0 1027616.6 0 1668633.8 0 0 0 0 0 0 1484715.5 0 1370439.7 845888.9 2755801 0 591905.5 467132.4 0 0 688803.7 1414027.6 1641979.6 1124103.9 799395.1 870507.6 0 0 830382.3 2098379.4 0 0 0 0 384592.5 0 2617107 2268699.8 0 0 3947755.9 3785893.1 2150160.6 0 1442705.4 0 0 0 0 791168.5 0 0 0 1078685.9 0 821374.3 0 0 1276576.3 903266.9 1546946 398879.9 2880927.6 3002239.2 434367.1 1894090.4 0 0 0 0 821643.2 726750.6 1946243 656160 677198.7 489879.8 0 1173899.3 1614108.2 0 1038609.7 1663857.6 1787786.2 1362969.4 1027367.1 1103491.9 1259296.2 4869351.1 3729161.3 1671377 3397952.7 668962.3 1278936.2 977325.1 0 793699.2 1196605.7 0 0 1150783.7 900100 913386.2 1040434.1 0 0 1152371.3 0 0 0 0 611901.7 2302259.5 1131227.5 0 974438.3 1277358.8 0 0 1419056.3 0 1348594.9 0 1467086.6 0 0 804446.9 846673 0 0 1666283 711415.5 0 0 1134229.7 2258991.7 2351164.8 5927615.1 4404231.6 4521385.1 3032497.7 1597514.7 726007.7 0 0 742008.1 1811243.4 966767.1 1223220.7 280350.3 812286.6 2262075.1 0 0 974792.4 0 2120179.7 1841618.6 1525376.9 1892604.9 0 1065905.7 671547.4 1785749.7 0 1079900.8 0 0 790929.9 0 1154070.1 1259617.7 0 0 0 666752.7 1265905.1 388729.1 0 0 765369.4 1476440.3 902944.2 1059488 971841.9 2392125.9 2002270.5 3959330.1 5523088.4 2683585.4 1592140.2 0 0 1244987.7 0 0 808971.1 0 1347478.7 0 1248271.2 1614650.4 0 0 0 1282878.8 2313566.1 940473.8 1000426.9 0 1207125.8 2123039 1341929.5 0 0 1003217.3 0 0 913005.5 1410416.7 0 779630.5 1533851.3 477483.8 1062544.4 1175841.4 0 1161198.3 0 0 0 874629.6 1097082.5 1606329.4 4207677.8 0 89.0398_161.7 - - - - - 89.0398 161.7 4 89.0399_26 15754858.4 56464985.9 14437851.1 14831219.8 11088252.4 9379347.1 11388350.7 13852173.6 8816395.7 8813892.5 6937531.6 6003191.1 12868909.9 4571458.4 5664656.7 8526723 8309184.4 12888302.2 7651092.1 11317970.8 7107350.2 7949612.7 9568691.1 6201851.6 5079353.5 13247284.7 12215177.9 4719699.3 8769125.8 7395686.6 7387390.6 15090563.9 4846349.3 3463006.8 4153351.2 4500514.1 6512210.9 3115870.1 9227617.4 12264892.1 5834486.4 4935686.8 6503560.9 8006040 3714031.4 6726226.8 9063509.5 9233293.4 12941886.1 12189996 48979311.3 57057113.2 16977144.4 16086663 7234407.1 6344819.9 6320057 8408084.5 7889867.9 12206349.7 8634988.6 6669540.1 8471826.9 7791844.7 7882817.5 5029923 9675375.7 6120867.3 7697213.7 9105068.8 6256178 6315347.4 8142016.2 7441511.1 14873796.6 15060666.8 6423606.7 7080549.7 11028029.7 7018918.3 11275508.3 10488066.4 8395038 9812223 3634009.1 6460282.4 5327719.7 5563882.6 14569892 3202411.4 9314168.6 14714919.9 9492306.3 4741923.2 6730818.2 7638163.9 6363101.1 11363428.9 11409283.8 49232201.9 43920695.4 10532151.8 10948551.2 5217587.8 7439900.8 8981070.6 8982886.4 13470301.6 7598894.4 8443718.5 7739759.8 8307374.8 9156965.9 7436527.4 7740569.1 6268471 6292149.8 5869003.1 9872989 5981274.9 8231450.2 5291164.4 8226118.3 11060821.9 7455846.8 12056403.9 9345994.5 7704733 6646884.8 7090572.2 7035724.4 6930342.5 7579100.2 7456932.7 7297829.2 6583119 7230668 4561430.4 6698607.8 6855401.3 11779934.5 7659889.4 11346837.6 8187697.6 14437327.4 18565475 17492865.7 19065405.9 62956035.7 49920339.2 12948952 7120315 18572099.5 4154001.9 6596833.1 7985615.3 5056122.8 8796568.7 11594440.2 5473368.6 4598345.9 18202525.9 5578854.8 5592652.5 7146251.1 6152547.7 6564932.4 5293633.4 4860304.4 6710847.4 6270300.3 5436128.5 3974210.5 14438585.8 9014679.8 7358058.4 6730090.5 8712676.6 6851622.2 7407139.9 6458446.3 4879664.7 6488329.3 8758181.6 11084770.8 10029340.7 5347822.3 18086811.7 6657077.5 9063688 13148940.2 8492279.5 17537603 13805328.7 6456952.1 4614264.2 15992825.5 16017315 51415902.9 54873860.7 12365245.5 12163681.4 6140984.7 11244501.6 3714750.8 6170629.3 8707980 6090218.2 5850558.2 6095270.6 11170867.6 10889890.3 3781573.8 10512964.9 6218152.7 5797892.9 8662274.5 7404760 3052971.3 4063178.2 13365639.9 12708247.4 15311079.8 14205218.3 14266070.9 13422899.9 8204734.7 9706242.9 4257350.6 17975195.3 8866918.5 16103380.5 3567831.5 3617497.4 1789714.5 6005752.5 7377204.2 10196939.9 8143360.3 4946057.8 5256870.8 6383126.3 12545057.3 9417959 10540133.3 46179997.4 10507419 89.0399_26 - - - - - 89.0399 26 4 89.0429_136.1 288407.5 308467.7 0 313591.1 160545.1 184224.3 49312.1 259079.3 123053.3 129161 0 131996.9 210009.7 180921.8 231737.7 198517.9 185051.3 201790.9 59150.6 261434.2 189458.7 200965.3 235406.8 93931.7 145724.4 185654 112150.1 278356.1 211090.2 366952.8 213237.6 200049.8 275625.4 239416.5 94647.4 223385.5 250244.9 179032.9 350866.4 257328.4 320389.1 245187.9 300944.8 286293 278510.2 169910.3 184012.1 296551.7 192377.4 241179.9 259007.8 0 135087.8 135955.2 240822.2 76428.8 97736.2 142542.5 84092.5 218831.5 104365 140390.1 118071.5 149854.5 295606.3 204591.2 228452 211114.1 217621 153334.4 210576 374950.6 259472.2 170255.5 234962.5 181058.7 235547.7 190715.2 182360.1 385608.6 196276 248424.2 313527.9 195325.4 263885.3 277676.9 176374.7 322159 339673.3 170331.2 371347.6 163445.9 251352.8 244280.7 276079.4 189813.5 336686.3 206087.1 225727.3 258918.6 131622.5 283095.1 323585.8 369558.5 327385.5 192891.3 336069.7 176799 249838.9 314956.9 186478.1 206194.5 224590.7 242081.5 238516.4 334695.5 140924.7 219726 140176 184151.5 139354.3 164252.8 101060.7 249112.4 213039.8 203994 345423.9 95233.3 164684.1 177252.1 193191.9 244540.9 227576.1 107666.5 313031 188326.8 241468.4 99557.8 161488 261402.1 120401 147365.2 156455.9 329957 205319.2 199432.8 328321.5 213985.6 267443.5 198426.9 256392.7 185346.1 157304.1 226045.7 276035.3 160856.1 145526.3 132768.6 292852.7 330402.2 124434 278044.9 166385.7 187421.5 207077 90215.6 106598.2 272274.3 177245.6 268147.1 386289.6 125907.8 119353.8 232438.5 255215.1 219608.4 233715.3 337512.2 329891.2 133685.3 163851.3 131387.7 309293.3 254851.8 408379.9 273968.7 248351.6 152639.9 214673.1 162238.8 150241.6 294096.6 287172.1 117284.8 271324.4 133674.3 282450.4 258923.6 209559 243902.8 159956.9 132715.3 194746.2 167190 203984.8 297255.6 457598.9 138307.5 303873.7 198948.9 165530.3 177928.5 166194 281951.3 100843 212018.2 268847.5 179425.6 305651.8 122751.2 284554.2 227552.4 141761.8 157460.7 210239 231933.9 396417.9 180261 188211 85822.5 338443.7 197136.1 282642.9 133119 181802.7 189768.1 300223.9 238121.8 284038.6 161653.3 336540.1 152315.8 209402.2 310371.3 198571.1 225721.6 203929 89.0429_136.1 C02272 Diethyl sulfide;Ethyl sulfide;Ethyl thioether;Diethyl thioether M-H Unique InChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N 89.0429 136.1 3 89.2324_230.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696750.2 0 0 0 834809.5 0 0 0 0 0 0 464607.7 0 0 0 762905.3 0 0 0 0 0 0 0 0 0 1376394.7 1541171.5 2346237.7 0 0 0 1141994.4 0 0 0 0 1529100.8 946866.1 60473.6 0 0 304068.7 433354.9 1152040 3243863.3 0 1010286.9 0 291462.3 113451.9 75263.3 1334656.5 407524.5 410761.3 0 0 940938.5 0 1892903.1 0 4458850.9 0 960654.3 0 452612 0 346611.2 596836.3 1129494.6 1884662.6 1003866.5 361636.2 761620 672155.1 470167.8 1406559.9 2873895.6 689152.1 517585.7 478213.1 481740.3 344317.6 0 2018533.8 501425.8 396958.6 462013.2 528550.9 0 620956.3 704699.6 1484155.2 569981.5 380625.5 426413.7 428026.9 506122.3 560042.6 562969.6 503131.7 307187.6 1009125.4 874450 190494.9 357313 1236726.1 802382.4 915690.8 959396.9 565695.7 1198727 509246 241445.1 765697.8 323524.5 843912.3 1263371.9 665125.5 767001 181079 696527.2 609782.8 3508447.7 384943.2 1548721.3 1219796.8 71670.4 977206.1 971602.4 1082785.1 412578 488938.4 204619.4 826469.8 1269071 1235579.1 756465.4 960257.9 1348083.8 357178.7 890771.8 0 619840.8 1030006.5 1518682.5 1891037.7 323085.4 2172504.3 1994276 472612 331480.5 885839 854718.4 746674.9 456442.8 154608 407448.2 500978.2 179972.5 0 698143.6 217907.5 280834 802253.2 363540.4 1044777 753957.3 616679.7 1400350 356554.5 838339.5 1352603.2 1171294.8 1246502.7 1204575.8 701711.4 818935.2 660904 546136.4 831874.1 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573941 526196 350924.7 607769.7 693782.3 275442.4 494119 395728.1 557708.4 649749.8 539704.4 331784.7 955572.8 349891.7 503364.4 638112.6 779788.7 491743.3 503793.9 489204.2 511721.4 397873.5 649725.9 361671.9 389744.9 530336 296329.7 515454.3 389513.4 456444.7 633352.2 519823.8 388904.8 395365.8 458028.2 635920.8 508614.5 652927.1 978222.8 91.0287_136.7 - - - - - 91.0287 136.7 4 91.0287_25.3 5280355 19393566.8 5012277.3 4592969.4 4048194.3 3968084.2 3596357.1 4449329.7 3001709.9 3812797.8 1471123.9 1546159.6 4866406.1 1101609.6 1717517.2 2794612.2 3043737.7 4969576.5 3026386.1 4549063.8 3004713.3 2277154.2 3808376.6 2026265.9 2185820.5 4224898.5 4596970.1 1332981.7 3823673.7 3067936 2901995.5 5067473.4 1579928.4 381445.9 561733.6 1679302.7 2175093.3 1143465.7 3307081.9 5206386.1 2522664.5 1343750.1 2154636 2742556.4 1551217.6 2663544.1 4596279.6 3388425.7 6571200 4068240.3 19474396.6 20957005 5739450.6 4811148.6 3948788 2786216.4 2268889.3 2424796.1 3100688 3914155 3496390.9 2861083.2 3726470.5 2211918.7 3588372.2 850361.3 3029421.3 1600286.6 3071006.8 3480789.6 2022369.3 2838142.3 2960819.5 3122397.2 4355160 6039547.2 1854545.5 4690483 3851378.4 2112052.4 4362536.7 3432042.9 3085568.5 3790534.9 249144 2360475.3 1696586.5 1846118.5 5675797.7 624547.3 4602199.4 5460355.4 3467915.9 345511.4 2257745.6 2335462.1 2714715.1 5565075.2 3022945.6 18088511.6 16971960 3629360.9 3513105.4 1182291.5 2628548.3 3569263.8 3446130.6 4582319.1 1593257.7 3156888.5 2655107.5 3289573.2 3496236.7 2486889.7 2842636.3 1935805.1 2333303.5 1818787.4 3935645.7 2483311.4 3355400.3 1491396.7 3801491.2 4061685.9 2188694.6 4705980.6 2469175.9 2666408.1 4186041.9 2214772.8 2106065.9 2450981.1 3095217.1 2934758 2477051.5 3619055.8 2729848 1070789.9 2378428.1 1766719.6 4163251.7 3265847.2 4076666.4 2892311.9 4924776.6 5353241.8 6322264.9 7075873.6 22842276.9 17674393.5 4730036 2374236.6 6136723.5 1679852.9 2856270.3 3398929.5 1263565.3 1617448 4163690.1 2075235.4 826258.8 6655990.5 2519529.5 2972470.5 3310181 1118802.1 3161689 3024582.6 1410759.3 2759891.2 1716389 1791747.9 1826248.8 5543882.5 3382195.4 2878284.5 3210118 3886016.4 2226594.7 2576825.2 1338954.8 978234 1180903 2883598.8 4792220.2 4106702 1072249.5 6645688.3 1190754.5 4020962.6 5393520.1 3076432.1 5940560.8 6293547.6 3078463 779890.5 5859055.4 4030119 19341071 19656464.3 4732256.3 4710867 2950189.5 2865204.9 1506090.9 2459861.6 3434948.7 1843357.6 2537513.3 1125001.6 5028708.2 2441493.5 463246.9 4257806.3 2430638.3 2180584.5 3093398.5 1913710.5 924190.1 760445.6 5066476.6 4546037.4 4969654.3 4497123.4 4543752.7 5006172.5 3220277.2 3833960.9 895375.3 6175889.6 3513882.7 5688414.3 1288075.9 1099914.6 647601 2712706 3051773.5 3635805.9 2639769.3 1381374.7 1584788.4 2752229.8 6858361.7 3881883.7 3704410.4 17737486.3 3660077.6 91.0287_25.3 C00184;C00186;C00256;C00577;C01013;C01432;C02154;C02426 Glycerone;Dihydroxyacetone;13-Dihydroxyacetone;13-Dihydroxy-2-propanone;13-Dihydroxypropan-2-one;(S)-Lactate;L-Lactate;L-Lactic acid;(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid;D-Glyceraldehyde;3-Hydroxypropanoate;3-Hydroxypropanoic acid;3-Hydroxypropionate;3-Hydroxypropionic acid;Hydracrylic acid;Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;Glyceraldehyde;23-Dihydroxypropionaldehyde;23-Dihydroxypropanal;Glycerose;Aldotriose;L-Glyceraldehyde;L-23-Dihydroxypropionaldehyde;L-23-Dihydroxypropanal;L-Glycerose;L-Aldotriose M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N;InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N;InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N;NA;InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N;NA;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;NA 91.0287 25.3 2;2;2;2;2;2;2;2 91.0714_235.6 594619.5 706446.8 1343522.2 1352049.6 279142.7 267987.5 11050.3 103967.5 311724.5 293563.2 0 16199.2 0 0 0 16720.7 208670.9 1043481.1 0 2985286.2 343602.1 0 0 101821.5 0 162523.2 216041 1139630.7 0 0 0 0 4019196.2 0 0 0 0 0 0 892283.3 0 0 0 0 801462.6 436454.5 0 327355.5 0 0 200322 197659.2 213423.4 860127 0 0 0 0 1167585.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91.0714_235.6 - - - - - 91.0714 235.6 4 91.5407_44.1 0 0 0 0 355363.8 546729.9 605633.4 90221.6 715032.9 528498.3 503806 857862.1 135704.7 701253.5 236185.8 711121.5 557874.1 661094.4 935840.1 173345 301954.6 378407.9 233340.1 995180 0 0 0 584414 282602.6 477045.3 749711.1 119289.6 0 268594.8 504620.4 0 1166586 0 1390711.2 417120.3 553656 1163807.4 259889.4 270641.3 622888.1 1062001 817796.6 1130516.6 0 0 0 0 0 0 781261 0 374094 330395.7 210155.3 812674.1 527612.1 181078.3 0 772596.7 600352.4 1305902.9 345286.5 0 1333915.2 0 316027.4 0 468693.5 0 0 0 0 471348.8 277087 0 799929.7 0 0 0 525480.4 424524.2 337272.1 0 327621.1 0 677915.5 1155040.8 466678.9 0 154824.7 276431.5 1011068 0 0 0 0 0 0 379996 1160583.1 1043971.9 377585.1 151137.3 0 401219.9 213571.5 1181476.4 182086 323318.3 949041.4 712955.3 529604 378451.5 250612.3 364130 327838.7 448365.5 1009922.5 0 322691.8 234737.3 369262.2 716365.4 909587.3 497960.6 742076.3 817181.7 437726.9 1288824.7 788311.5 681122.7 366533.6 0 349137.5 0 930331.2 228816.6 246979.5 447995.5 1109366.1 198538.6 0 0 0 0 0 0 1586624.2 158921.7 364812.5 373714.9 365538.6 948827.5 766145.8 147519.1 916208.2 502157.4 0 302486.6 648148.1 669168.2 52116.1 493202.1 219942.2 359668.6 156464 584641.2 880154.8 0 0 600284.3 1249655.9 161515.2 187158.7 542625.6 243803.2 488669.3 595616 592063.9 1013617.6 877509.6 792962.7 925288.5 794242.3 352852 554363.7 642378.5 647533.2 1128566 355026.2 572703.6 0 0 0 0 0 0 0 974937.5 691313.1 0 215425.3 193110.9 308257 0 601296.8 631002.7 212158.2 418837.8 0 329465.3 544612.5 801460.8 300098.5 708704.1 1220329.8 275317.6 0 0 692443.1 575452.4 988138.1 0 456557 617800.1 760432.6 967612.1 226649.4 80105 0 391215.8 238446.1 811710.8 0 243336.3 0 1013818.8 1389903.1 0 0 0 0 91.5407_44.1 - - - - - 91.5407 44.1 4 91.6659_42.9 0 0 0 0 211318.1 637376.1 617144.5 0 472615.4 109395.9 789864.6 644783 635699.4 286735.9 459801.4 216212.5 167532.8 346285.2 302936.7 0 170034.3 393008.4 0 698668.4 0 0 0 230659.6 230222.1 889545.5 350656.5 0 119057.9 384004.2 974256.5 519655.9 796689 0 1004484.1 391786.4 398633.1 928495.1 254132.6 156743.3 206351.5 236022.4 402748.8 696116.4 0 0 0 0 0 0 472795.2 0 561273.3 230940.7 0 0 264947 1431032.7 0 381764 267508.9 829149.4 170660.6 0 0 0 174445.7 0 376677 0 0 0 0 368291.9 0 0 483117 0 182329.7 0 468267.2 246710.3 327714.6 0 0 0 463181.9 611399 465881.7 0 0 535201.5 0 0 0 0 0 0 0 205735.8 459472.8 441967.2 129202.8 0 601014.4 308694.8 0 791680.3 0 116553.7 772581.6 0 406503.2 485104.2 0 30049.5 469143.7 493709.1 599873.8 0 10190.8 0 585678 501692.9 695235.8 264944.8 188825.3 640495.4 631502.3 978121.6 193078.6 499506.6 609182.9 0 13193.7 461205.6 732019.2 0 0 415836.3 957124.5 205677.2 0 0 0 0 0 0 0 209838.3 854388.7 316671.5 429818.9 427394.7 283504.6 56608.8 538606.3 394413.7 0 303384.5 549964.1 1048838.4 170010.9 854154.7 150913.9 162469.3 0 200508.6 442895.9 0 0 819847.1 0 82380.4 732712 441525.1 180228.2 372612.3 931440.1 854618.8 627698.3 651167.8 398264.3 451971.4 40805.1 275805.4 342452.2 595071.3 0 647996.2 382323.7 518509 0 0 0 0 0 0 0 740663.9 586312.4 0 323149.3 0 163446.7 0 345431.4 371980.8 1048294.1 217264 0 127609 244613.1 415965.1 0 649252.7 764757.7 34140.3 0 0 511754.5 504831.1 646654.4 0 0 266636.7 248434.9 441122.6 0 175742.6 0 215020.7 0 792202 0 0 0 663115 852712 0 0 0 0 91.6659_42.9 - - - - - 91.6659 42.9 4 91.9169_44.3 0 0 0 0 309512.9 331121.2 268802 164821.7 491192.4 602215.1 826402.8 697921.1 271241.2 314720 297472.3 437352.2 384742.1 418167.8 957070.6 118829.7 219056.2 349569.9 305237 743090.7 0 0 0 679305.4 257218.8 674233.7 573031.2 1004543.9 599736.9 356142.9 2188016.7 425996.1 912675.8 0 1234168.8 509802.8 511505.2 1112176.1 254674.9 221879.8 599045.2 307454.7 436858.2 940770 0 0 0 0 0 0 439603 0 823090.4 150942.2 0 0 307185.5 0 0 409844.3 844287.8 0 148779.8 0 394208 0 0 0 242887.6 0 0 0 0 424245.9 104057.2 0 862541.7 0 0 0 433550.5 841788.8 325972.1 0 0 0 596000.7 1080287.1 229577.4 0 0 1528425.6 0 0 0 0 0 0 0 0 660201.7 578631.1 432015.3 112888.8 0 599450.1 0 722736 0 236825.6 1330002.1 0 449015.6 448982.3 383036.2 235298.6 998175.6 509027.6 560812.1 0 170604.3 136057.1 1091615.5 370380.8 1046812.7 239297.5 392367.9 578232.3 685374.2 1629047.8 509071.4 453765.9 594020 0 222031 0 838984.3 234735.7 83743.2 469919.2 1434090.6 93088.8 0 0 0 0 0 0 0 306162.5 940546.5 465131.8 260634.6 987520.4 817195.2 0 670972.6 291976.1 0 490301.4 234883.8 1888759 185302 842305.4 260887.8 184632.7 0 290154.4 679047.9 0 0 967315.4 0 608235 441505.1 274087.8 431920.9 252549.1 853118.3 923118.7 839935.5 713173.4 634069.2 654358.7 417807.4 126900.5 448214.1 430240 681673.4 964968.3 53332.8 342170.9 896467.4 0 0 0 0 0 0 666830.5 860902.9 0 612591.8 116980.6 1021626 0 334337.7 317652.5 709879.7 200154.1 0 167604.7 149005.2 550000.5 0 577134.4 1062920.5 813457.9 0 0 463034.5 524433.2 801826.9 0 0 300390.2 363800.6 442408.2 105713.7 66473.6 0 161521.2 1489760.7 1210359.1 0 734880.6 0 506310.2 1187520.6 0 0 0 187604.5 91.9169_44.3 - - - - - 91.9169 44.3 4 91.9668_19.2 1331516.9 101917.4 167742.7 193340.3 213903.1 265606.9 199810.8 382077.7 208377.3 1349236.2 223328.1 242033.3 231918.7 145941.2 951779.2 192627 228444.6 193248.8 204810.1 202133.5 269316.2 213477.3 199186.3 216843.5 243425.6 845495.5 153686 202983.6 1118478.5 213929.5 169939.4 211710.9 238909.6 185229.5 269914.7 206334.8 224590.2 215807.7 203947 233322.9 213863.7 186376.7 207740.5 166339.7 183827.7 220346 218913.5 199087.8 199349.4 213736.9 102051.4 0 0 0 195054.6 183579.1 212571.7 205307.1 184530.4 461430.3 187993.7 184420.2 164977.9 162382.3 212605.4 209987.1 183432.4 214499.2 226276 187879.3 180988.9 183129.4 171522.7 179160.6 0 0 168398.3 205975.1 204901.9 175770.1 175523.5 172991.6 954043 194504.6 177846.7 170739.3 176764.5 613694.2 1034377.4 162191.8 205388.5 949870.2 163749.3 159437.3 166435.2 149125.8 180339.7 1450020.2 784410 0 0 1445987.7 644051 675897.8 216846.8 207574.2 224531 193185.1 191311 187183.2 207199.2 183363.7 195545.6 191068 198695.4 193214.9 251506.7 210709 188694.1 189958.4 177983.9 224337.7 200265.2 1346422.1 206571.6 196466.1 201761.8 177161.3 200843.1 1146664.1 198947.4 214425 212143.4 207810.2 189253.9 190986.7 188849 0 211651.3 185828.3 202102 172859.2 175127.6 187129.9 270596.3 369553 0 0 0 671833.3 176159.9 140069.4 176220.4 173386.4 177455.6 160248.7 757890.7 807967.6 669188.5 186437.4 521726.2 192150.1 186717 840855.9 211777.8 213985.6 154623.8 196515.9 214139.3 205348.5 163831.3 189814.7 203821.4 1605065.6 160545 172286 191240.9 163398.5 170249.1 170713.2 180446.6 173222.8 169454.8 175360.6 158811.9 159631.9 163357.5 167868.3 187503 970476.6 164383.8 201141.8 184674.8 170374.8 182920.8 854971.7 145264.4 239826.7 107053.6 0 55092.5 271688.4 433902.6 289632.3 306027 283306.4 298219.1 380657.9 369415.3 424318.8 286900.6 255670.2 466203.8 263544.2 395548.9 321797.8 274603.5 164776.9 359968.2 365216.8 347385.8 377659.3 0 0 320831.2 365335.1 357565.2 383286.6 306482.6 399136.6 371176.1 167522.7 294303.8 214383 0 329809.7 230369.7 239164.8 300299.9 327094.2 369697.4 351968.3 204480.2 236572 246567 209968.6 234453.2 91.9668_19.2 - - - - - 91.9668 19.2 4 92.0167_250.2 0 0 0 0 1973726.7 0 3283494.1 3319283.3 0 0 1653377.6 8139.9 0 507735.7 1322556.8 4583308.2 4648333.4 3238474 1906441.9 3283665.9 0 782935.9 1400411.3 2923077.1 0 0 1688441.5 2064674.2 5438442.6 1986245.4 1058743 3538563.3 700358.9 1197567.7 0 0 8355246.7 852339.9 3704903.1 2343276.6 776259.2 0 1161631.1 1702879.8 715685.5 338167.8 0 0 2890572 0 431823.5 0 5376633.1 0 859660.5 2770210.2 1592283.4 659391.6 1759070.1 139889.5 4427131 58895.3 2238596.5 2552113.3 3336919.8 349463.2 1522864.5 325891.3 5953235.6 276107.5 244109.4 1295686.8 332930.9 276369.7 0 0 564776.7 4868313.8 0 2543723.1 260328.9 4185496.4 295791 97674.9 1424918.9 1732073 5134593.9 1241183.7 1896917.5 488476.3 1952555.6 1906419.5 1952999.1 4452740 1283793.7 1743856.8 4517524.1 255824.8 4294803.9 0 1052598 888751.6 443777.8 845141.7 1530580.3 1650354.8 563762.4 1827541.1 641178 3072610.7 2737325 8272476.7 1208916.7 671959.6 556261.5 1720606.7 568144.4 562196.2 3860828.3 619169.6 1062122 3814663.7 649950.8 399495.8 645456.3 4539516 0 1027770.2 3693792.4 621715.8 1754924.7 1238074.1 6481742.1 1990461.5 2993647.3 705555.5 603394.3 0 1419260.5 2848627 696863.3 2973927.5 1293685.2 1329843.9 3053368.4 7339126.5 1158167.7 608738.1 492947 1207373.4 2984939.3 1038854.2 851285.8 1423229.9 730725 2755334.3 1668864.4 1837001.3 812546.2 3145906.1 1259228.2 818645.6 673229.5 2021226.8 2438739.9 3663284.8 3626069.1 5842373.8 601456.5 732543.8 1697923.8 1078578.1 752600.5 1709266.1 3596477.2 763608.3 0 11042708 0 727537.2 1643474.9 861808.2 2487781.2 0 730137.6 812335.4 1508442.3 2384418 3746665.5 511985.5 869235.2 956846.3 508111.7 513183.7 1760867.3 1247459.5 3583192.8 0 1850997.3 5457371.8 2206223.1 1673717.7 4457675.8 1858828.2 3205921.8 2820006.6 540106.6 1083455.8 507121.6 589246.3 9152919.1 484567.2 504615.9 2602031.1 2491186.1 2700758.2 0 2023255.3 5796603.7 3934667.7 417362.8 1290806.6 745153.2 366267.1 1452272.2 1576749.2 575967.1 557429.4 3132876.4 597286.8 2914396.8 569229.8 1963380.3 694999.8 0 577387.3 1190074.3 1261342.4 4034229.4 4411990.5 853272.9 731656.5 640414.1 361073.9 409924.1 1244550.9 771357.9 92.0167_250.2 C07106;C07615 Mafenide;Carbimazole M-2H;M-2H Multiple NA;InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N 92.0167 250.2 4;4 92.0345_152.4 0 5390744.5 6370265 4158753.2 3019974.7 2638058.8 2214512.1 0 3872846.3 2786352.7 1058969 0 1188151.3 3917515.3 1634883.1 940564.6 0 2001047.1 3597881.5 0 0 2811581.5 2018929.8 2576438.9 2591651.5 3234455.8 3536765.3 1674084.2 1863345.7 1024199.1 4051812 2358349.6 2516157.3 2343904.8 0 4368643.6 2033162.8 2534268.6 0 1418267.3 2974529.8 2253684.7 2038371.6 1945783.2 3889213.5 4380251.2 2094140.6 2872907.3 4478749.3 3775444.3 4382961 3923269.1 3312552 3870750.9 892233.3 1572913.4 1253391.3 1920949.2 4188215.1 4895587.4 1828995 1216870.5 1818747.4 956882.1 3168868.7 4197969.7 2614485 2716648.9 4963689.6 2682031.8 2142524.4 2198835.1 2585649.4 6194496.8 5191382.6 4651293.3 4320893.2 2827980.5 1006875.9 2184887.1 2467966.2 2505226.9 3113931.2 0 2051358.6 2128329.9 2732766.6 3011131.5 3769834 3345006 1993409.1 734427.3 2485086.8 2656949.6 3222276.4 2636148.4 3066198.6 2897455.9 4316946.7 3313344.7 3952054.6 4537354.4 2357446.2 2755268.5 2380532.8 2850419 2036562.3 2225913.8 3852044.7 3271765.8 1773376.1 2617059.5 3275235.2 1959812.5 2525202.4 2343336.5 1787006.2 2426080.9 5142207.2 2350306.2 1764907.3 1853271.9 2746355.9 3779949.1 1970797.4 4646957.8 4429174.2 1500188.7 4995427.3 2343922.8 1647205.7 4518244.9 1891808.3 4917714.4 2302841 2730139.8 2717928.8 514630.7 5102802.1 0 2252493 1504426.2 2638896.6 3990145.1 2691868.9 2564436.4 1207122.5 5688930.1 3834302.8 6343913 3318854.4 2680003.1 2204902.4 3171209.3 1808215 1816495.9 1755508.6 2265417.1 2748233.2 2476425.3 4001599.5 4492951.3 2658786.2 2688672.1 1833362.5 2792461.8 2530295.7 2444663.3 1051160.8 3124394.4 2426035.3 2777608.4 3244985.7 3358718.8 3837302.6 4917679.9 2517422.5 981468.7 2230485.8 7760752.3 4236304.9 3094014.5 3325628.4 2322385.1 2571753.7 2394257.8 2812386.3 2043846.1 3223762.6 2141326.2 2406691.6 2598340.4 3060866.3 3069127 1887183.2 2355543 5177263.3 1573178.4 2687988.9 3818459.2 3660119 4000220.9 1893465.5 6256761.2 2321473.5 2799535.5 2353164.3 2849388 2692284.4 2449139.7 2470543 2937300.8 2385464.2 3002206.2 2846990.1 1793161.3 1268282.7 4234812.5 2383136.3 1066498.5 2906403.1 2744029.8 2644604.7 4443401.9 1908082.6 1392287.2 603304.6 2371291.3 2699295.2 2456020.3 2197131.3 4477783.2 2472969.7 5363605.3 24595.6 3550894.3 3034815.2 2969240 4609667.4 3091249.1 3311802.6 4882319 2197575.2 4456334.6 3677205.8 1768312.6 4393442.2 92.0345_152.4 - - - - - 92.0345 152.4 4 92.0345_28.5 16115444.1 8867727.5 12026650.5 11528894.8 22275583.1 10081140 11550733.4 11115198.3 11832295 10256673.3 10933217.4 11999685.4 14012833.7 12301158.7 11460549.3 13059793.4 14215767 10957065.6 8712022.8 12656083 14171725.9 11461351.3 12805102.6 12123023.3 11345514.6 8102860.7 7796865.5 10015413.7 12854464.8 13621300.8 13400857.1 12511651.5 10520021.6 12286632.9 10105367.7 10228034.3 12338980.3 11846056 10651403.2 11981645.5 16911813.2 10489187 13233199.8 20118951.7 16445984.1 15390281.5 22537913.2 23208340.4 8866101 8643912.5 16770626.3 10912956 8683175.3 6956351 10092412.9 13559755.9 14060881.5 13568320.9 13479931.7 12713018.1 11250112.3 11129099.2 13964319.1 9932751.6 9625010.2 16697578.3 14119294.8 15843452.1 15888867.4 13840197.9 11043279.2 11436372.5 16368839.8 19408357.7 6209475.1 7842460.5 12862182.2 17839618.8 14396272 16953802.1 12241196.8 18277479.9 17719939.2 16111089.1 14261548.3 13730456.9 15438386.7 12498958.7 12924652.6 12888454.5 12875630.2 10651568.1 15020842.4 16992604.3 15577153 12381241.1 15370396.7 5539602.9 5690667.5 7981338.2 10947246.8 6618008.3 7519247.1 5137318.5 11581979 10693014.3 15407178.3 14909712.8 14358318.2 16225415.5 15157844.2 10037783.4 12891353.5 12295926 15996817.6 17588761.5 11860170.1 11887443 10955274 15026727.5 12807099.6 12032210.6 11904608.5 8866254.6 13920827.9 15835984.8 9011724.8 14344412.5 14170989.8 14569581.2 11218201.7 13450079.2 12747342.2 8562054.9 15674642.8 11552762.8 11939145.3 14482311 12088551.6 23896412.9 19329013.3 13088065 17091004.9 15146732.9 16026033.1 14163906.9 10465105.6 11706635 14161317.2 10238536.1 8537101.3 6212080.3 12030106.8 10454180.3 13889836.7 5956741.7 15225060.2 12008832.3 17644963.4 13831509.6 13693172.8 16325270.6 15201771.1 16948108.5 9841850.5 11437084.6 17711312.6 14863888.8 8389178.5 15626923.6 16410837.8 10325562.1 13309052.8 9026778.2 6490499.8 17504439.1 16985413.5 10516600.8 11540878.6 16648609.7 13957155.1 15226479.7 10761310.4 20244267.2 13319280.1 11923523.4 10027515.6 11178111.5 14999382.2 17450396.6 15040971.4 12867245.2 16483162.8 11453531.8 10109122.6 14114133.8 10997739.1 7012418.5 8758179.2 10798830.3 8822769.8 8469479.1 11452139.3 9351375.3 13253040.4 10218906.6 14156805.3 13899185.7 11734388.3 16411763.4 17283195.4 16089097.8 9656618.9 16473366.3 16441188.6 17057388.5 13299449.7 14531143.7 18944017.9 13177475.7 17178250.4 15284050.7 9587685.2 8910898 17652707.1 16215071.5 16650942.1 14579305.1 14194957.1 15702594.6 16227296.5 12450509.1 13103528.1 13428786.1 5742408.9 15796916.9 9412465.1 12325710.5 10120333.9 15340290.7 8439845.6 11932590.2 13857371.2 7221303.9 6334372.9 9230654.8 8034127 92.0345_28.5 - - - - - 92.0345 28.5 4 92.0506_123.2 0 0 0 0 0 0 0 0 0 533130 654289.7 0 0 0 125337.7 0 0 0 0 0 0 221061.9 417334.6 219728.8 0 0 0 419714.7 1895235.2 0 0 0 0 128116.9 0 0 0 131621.8 87902.5 0 0 0 0 0 0 116479.1 0 0 0 3216253.5 0 0 0 0 0 0 1449197.6 0 255210.7 0 335433.9 695146 0 98983.6 652499.5 0 0 302248 144740.2 153896.4 0 190492.5 433338.7 0 0 4040785.5 196358.4 1882550.8 0 281723.4 421940.4 0 0 374800.7 132037.5 0 0 275389.1 0 0 412145.5 0 368327.8 136742.9 0 0 0 0 0 0 0 0 1121094.5 1838556 0 0 0 0 0 722624.9 168743.2 0 0 0 0 49168.5 0 512882.1 0 0 0 0 0 0 0 0 0 94589.1 0 0 415696.3 0 0 0 0 875847.4 339342.4 568830 0 0 0 273384.4 0 70166.1 0 0 0 0 0 0 0 0 0 192153.7 0 0 0 0 0 0 413319.3 0 645779.7 0 2175998.2 0 0 0 200744.2 0 0 141609.7 0 0 0 0 0 18371.6 0 0 0 0 0 0 0 0 0 0 663276.6 0 0 0 1564755 0 0 0 0 0 0 0 0 0 0 286788.6 96524.3 0 0 531094.6 0 220397.3 3445170.8 0 0 0 0 182980.3 0 524314.2 562600.5 0 0 0 0 0 0 0 321407 0 0 0 0 0 181042.9 314510.1 0 533308.8 0 538935.4 0 0 0 0 0 0 0 0 0 92.0506_123.2 C00292;C14447 Aniline;Phenylamine;Benzenamine;Arylamine;2-Methylpyridine;2-Picoline M-H;M-H Multiple InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N;NA 92.0506 123.2 3;3 92.1387_250.4 1885642.1 1818395.8 1215616.7 926535.9 1260149.2 2578384.7 2268196.5 2115659.1 2159272 1795346.7 1401642.1 2004764.7 2532279.4 2535523.2 2644568.1 2189695.3 1662415.5 1827131.8 2406528.1 1644738.1 1234736.8 2520775.4 2194261.3 2014147.3 2591696.9 1201702.8 1475628.4 2665890.9 3163481.4 1808170.7 2368991.6 1465321.8 1488219 1585528.4 3014848.2 1840594.3 1648481 2840044 2119160.7 1731241.7 2467206.5 1910902.6 2037642.9 1842416.1 1680262.3 2407514.4 1729487.7 1601605.3 1261724.7 804523.3 998818.1 1766329.7 1428528.4 1135120.5 2948274.9 2499350.2 2445092.4 2228375.4 2845673.8 2050073.2 1965924.5 2428274.3 2262060.4 2730075.9 1692170.6 2358533.4 2075981.7 2238942.8 1859454.9 2087292.8 2196155.6 1866698.5 2227085.4 1890536.7 790386.3 731738.9 1945988 2020158.8 1875621.3 2076979.9 1763245.3 1814875.9 1875405.5 1438286.9 1607429 1483059.1 1340215.7 1687130.1 2070930.7 1777957 2142490.4 1957971.3 4033638.4 1814004.1 2030203.3 2034983.9 1834420.7 1004217.5 903854.2 875511.3 1345832.1 863343.9 879764.8 2131415.5 1743664 1828366.9 1869235.4 1780591.7 1747252.1 1824756.5 2083168.2 1967491.2 1877676.9 2139246.5 1269584 2060244.5 1617950.8 1874684.6 1996662.6 1773881.9 2942187.3 1773943.3 2249370 1265633.8 1805846.7 3493275.4 1759798.2 2563464.5 2061380.4 2006477.5 1971469.9 1546898.3 1681325.2 1758009.7 2587306.2 3136182.5 2212324.8 0 1612888.5 1378969 2084666.7 1672532 3226148.1 2619078.8 2311816.4 1597274.6 1125757.2 1251530.8 1148692.8 1139501.3 701048.6 1268870.5 2139250.6 2913178.1 3031781.5 3175457.2 2394537.1 2292057.5 2368769 1806183.9 2514617.3 2148132.6 1988050.9 1661869.7 2008869.5 2084802.3 1881622.1 2017756.1 1839251.6 2028450.8 2025875.3 1708029.6 2474709.1 1026324.9 1567328.3 1907265.8 1312079.3 2302213.3 1172439.6 2140921.8 1969220.2 1892470.6 2244731 1767506.9 1454651.8 2470878.6 2693488.1 1929036 1829018.7 1409354.1 2769279.1 2594436.1 1202977.6 1110817.2 2140919.2 2179367.9 1155628.2 1464477.5 898798.9 1752818.7 1538530.9 1607091.1 1754556.6 1756122.1 1925957.2 1882044 1759823.6 1866615.1 1870901.3 2020811.2 1941055.6 1765018.3 1746043.2 1881577.6 1615699 1730493.8 5895967.7 1740137.6 1830406.8 1736561.3 1608793.4 1689014.9 1529593.1 1517337.2 1804957.5 1739793.2 1883430.9 1826993.7 1788591.8 1879388.7 1934047.8 2008957.9 1924561.1 1918974.1 0 1770975.5 2289814.9 1835173.2 1795566.8 1855783.6 2192365.1 1899870.7 1990130.7 1641899.3 1592111.4 1793559.1 2078273.6 92.1387_250.4 - - - - - 92.1387 250.4 4 92.1685_46.3 0 0 0 0 187545.3 0 0 0 352730.9 212115.1 339846.5 308672.3 0 328425.9 0 596705.5 992707.3 332734.8 1385979.7 0 259351.5 0 0 467759.6 0 0 0 800037.5 0 0 281959.5 0 0 0 958339 0 448473.8 0 709899.2 0 700603.2 577586.4 0 0 420868 0 559127.5 435995.5 0 0 0 0 0 0 559285.2 0 0 0 0 0 67234.5 0 0 374743.5 132427 0 0 0 0 0 0 0 1200092.5 0 0 0 0 591083.4 0 0 1088688.1 0 0 0 564496.7 505717.2 454679.3 0 0 0 450177.6 1076442.5 299526.3 0 0 0 0 0 0 0 0 0 0 258219.4 1405044.6 1234796.9 0 0 0 582560.2 229311.5 412164.2 239837.6 0 406535.3 0 382192.9 0 0 314969.1 261029.4 142702.3 402996.6 0 254952.9 191602.6 813287.3 381660.4 406976.3 607167.3 1173110.5 474640.8 0 1016943.1 897862.4 902008.8 0 0 210975.9 0 622545 0 0 0 402974.8 239302.5 0 0 0 0 0 0 531431.4 0 0 224763.7 397508.5 1133256 764488.2 0 1160442.5 394500.2 0 0 675507.1 399573.6 0 225384.9 0 251432.3 0 285325.6 1089827.7 0 0 291129.8 0 0 0 216880.7 0 394198 225988.6 248692.2 541874.6 405486.2 435958.8 485924.1 0 0 369870.6 1542368 953530.3 643912.7 0 294448.6 0 0 0 0 0 0 0 241412.2 808410.7 0 0 0 0 0 430025.3 1176029.2 0 1089779.6 0 0 0 847486.7 0 62772.6 736540 0 0 0 297363.3 384230.1 269874.8 0 0 103713.2 810605.8 185278.1 0 0 0 713000.5 0 942873.8 0 0 0 292965.1 516516.1 0 0 0 0 92.1685_46.3 - - - - - 92.1685 46.3 4 92.2604_249.5 1180176.2 1252710.8 468223.4 435459.4 956759.7 1565680.3 977670.2 1671677.8 1272184.5 3145701.3 604850 1309778.7 1542962.4 1530436.3 1826146 1457915.2 1253911.8 1244347.1 1593339.2 1084828 4378771 1506536.5 943616.8 1685058.2 1709442.6 748295 931897.2 1330541 1300792.6 1308034.2 1685551.5 1238884.2 692326.9 1311620.4 2163150.3 1660131.2 1586453 1765853.7 1702837.6 1300641.1 1779145.7 1610407.8 1720226.6 966592.9 1087888.2 1558715.2 882978.7 986814.9 833444.2 437730.7 491649.9 1103383.9 886383.6 793674.1 1492658.2 1722371.1 1410792.6 1199671.1 1631990.2 1241327.6 1069613 1589124.1 1191157.1 1567324 4743018.4 1343792.5 1316197.4 1248764.2 1039022.6 1151652.9 3297694.3 1447397.4 1184853.1 1599405.2 661733.6 1486685.7 1224634.3 1088353.7 813839.4 936531.4 1049733.3 761371.5 935613 712076.3 717724.5 840559.2 745557.1 941736.3 1012491.6 1094969.1 1017480.7 666330.6 1648650 839049.9 3156162 2519346.2 4332314.6 519423.6 610016.7 593407.7 569568.7 394836.4 1550328.8 813088.3 5780359.2 1674636.4 2762286.3 952793.3 1820679.2 908218 830052.5 731662.7 1145023.8 1185222.4 3064789.9 857976 2639743.6 659967.3 1223886.6 1321025 1083757.1 1227442 1693769.1 1034841.1 2503399.7 588182.3 546186.4 1654271.9 2077484.1 755449.8 892040.3 1292482.1 543558.7 1922043.8 1373745.5 887468.5 1189304.4 0 924045.5 1735936 974218.6 1613665.8 1038082 1002082.6 916363.5 2795232.3 1735730.4 1285497.8 1067614.6 950344.2 1205281.2 1562656.8 796835.9 891825.7 310711.7 1233607.5 1760158.7 1096960.5 963674.8 1297195.5 784799.8 866251.1 2514038.4 2146591 1079985 2618962.5 909685.9 1193314.1 763127.5 1055955.7 759569.8 845473.4 1008564.6 1180668.3 1473766.1 877508.5 3224391.9 1044239.1 3477065.2 846032.1 2093171.1 1946610.3 911336.9 5682706.4 1396148.5 1609306.2 999510 857764 735330.1 1752219.2 882686.6 1301674 973707.3 2155587.7 1563281.9 848330.2 1033785.9 1138555.2 413224.6 519731.6 3791793.6 1948712.1 3160333.4 1218527.1 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5660194.4 5127946.8 7878489.8 7087426.6 4987880.6 4950176 7005163.2 4932757.7 6074877.1 6984469 5115293.2 6209736.8 4377572.3 5521405.2 4889834.9 2846902.8 3545759.9 7060712.3 5005035 5911622.3 6017683.2 6379880.5 6008656.4 6678559.1 5355377.8 5131675.4 6348969.9 0 4889559.7 5935294.5 6448500.9 6428637.3 6896937.9 6934934.3 5986366.9 6708979.4 2894844.3 3743091.2 4122190.7 6261068.8 92.9336_25.6 C18447 Methyl bromide M-H Unique InChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N 92.9336 25.6 3 92.9444_26.1 19348754.8 11895217.6 13763324.1 13800464.5 17570429.1 15339581.5 22505114.2 18826939.3 20147524.5 20034864.2 22938821.2 17488495.5 20514378.6 20674610 23265270.1 23291844.6 18337150.9 18088428.6 20600162.5 21608601.5 21065133.1 20017073.9 22272811 20138970.5 21671467.9 13386718.7 13265522.8 19148920.7 18398962.1 22038930.2 20513537.9 21026599.5 21297776.2 21626272.4 13863351 20325166 21891518.7 20337658 19291516.3 21440224.7 22523901.9 21081386.1 22999486.9 18664922.9 19072972.1 18399107.6 17194084.9 17745252 14981188.4 13807595.7 11503543.8 11834831.8 13583824 11952965.5 19963833.1 23395975.4 18888786.3 19326508.6 18496569.3 19135544.5 18387650.9 21969531.7 19886418.2 19908629 18148933.8 20752771.6 18869522.7 19734202.9 19305160.8 19384783.6 21412022.3 21429253.8 22559850.8 20343801.1 12093682.7 12612491.3 20792273.9 21359403.1 20089302.2 20086827.2 19974537.9 19973848.1 20795064.9 20454124.4 20262935.4 18302812.8 21819996.1 20819055.1 20615657.7 20344831.9 21225271.1 21739197.6 20790794.2 22210648 20460455.1 20973816.6 19958391.4 12976247.1 12578022.6 10853177.9 13872926 13520418.1 13380720.5 20723823.5 18512766 18611499.6 20662293.9 20020468.5 18718974.2 20751938.6 20749786.2 20526026.7 20153116.6 20773701.3 17892724.2 19602920.2 19464399.4 20021984.8 19314068.2 21326270.5 20270510.2 19164263.5 20394156.3 14064506.1 20666467 21098515.2 22322165.4 20079923.9 20242893 18410189.4 19748909.1 20063247.4 20938485.9 20186161.7 20340008.7 19458835.3 19727537.3 12341392.1 17626941.2 20644614.2 21896303.4 22087584.9 21601168.5 20964229.9 21749449.1 23370748 18152857.1 19521709.7 15866244.6 10324214.6 12432643.4 14196121.2 20874736.4 18938753.9 23262031.9 22461361.5 20010919.8 20134912.4 19150978.4 17672262.1 20132358.5 20731886.1 21755800.3 23526202.9 24211780.6 23277781.6 20543206.5 19589422.5 21764885.8 18934327.4 18755908.4 20561292.7 20085585.5 14171642.7 12629170.8 21884517.9 21883494.6 19649488.7 19652466 20227088.7 22016063.2 19893552.8 19039445 20720468.8 16612671.6 19102589.5 19056178.6 20223982.4 19261752.5 20884804.4 19238354.8 17803210.8 18499079.3 16143444 20148705.5 21096546.4 17187926.7 18074646.2 8850710.2 10177295.2 12258304.3 12670881.9 19863696.7 22203228.9 20403038.2 22116520.6 22964193.2 19725292.6 18847907.5 19419429.4 19840433.6 20702328.1 19050273.5 20395959.5 18684825.5 21334641.6 19806949.6 21394435.4 18735733 20549703.1 22083077.2 21199073.5 12789871.7 12365683.2 21936989.2 20410076.9 22522386.4 19617367.7 20311507.4 18959905.5 20959984 19837676.1 19820519 20197843.2 14224833.1 19488269.4 19743792.3 19669498.3 21164138 21143604.8 20807581.7 21343025.9 22009284.2 14853029.9 14658907.4 12471478.5 21452198.2 92.9444_26.1 - - - - - 92.9444 26.1 4 93.0346_31.9 30285726.4 2482058.1 15851174.8 13721535.3 2287011.8 4618249.4 3552047.3 2463167.3 2150976.1 9435450.7 4823901.8 9815831 1215125.4 15566945.7 1352511.8 4382314.6 11498041.9 2227551.9 9072914.8 735704.7 1560622.3 1122359.9 6335398.5 1380038.9 3160666.2 14218977.4 16060468.5 6759217.2 65651.8 5378691.9 12304374.8 1093287.2 5231269.9 2055995.9 22685476.4 3747336.7 2786836.8 2638960.5 9181407.3 3384860.7 515762.5 4394702.7 1602618.5 814375.7 12427584.2 9262403.4 1412010.4 8596893 14485846.6 14427191.1 5412763.8 5610865.9 16577242.1 15372913.6 1056363.5 10704866.9 4003890.8 6845076 8281896.8 417124.4 1942814.5 0 8520054.2 2646332 557631.1 2670678.9 2367089.1 0 10442211.3 2073546.8 462198.9 223032.3 14456557 9205126.9 16932628.7 16385840.9 891352 15318117.1 6255345.2 8967016.3 8309698.2 3213565.7 7354694.9 72054.8 13684379.8 0 14533442.5 2168306.9 5972902.4 1771946.4 0 6751357.7 0 9649125.5 0 6827055.5 21752323.3 16581052.3 18175240.1 4948923 1222768.9 17572975 16418308.9 4161575 6198923.6 4792014.2 2958181.4 1170565.1 1357512.4 15344200.3 1315514.3 15671979.4 722817.2 1552735.7 1143587.1 2689881.5 7028286.7 902547.8 1917257.5 17965620.3 5207246.6 1002023 1244796.5 13951847.7 5818752.1 5249773.9 3280292.2 903275.4 1222695.9 15147385.7 4522801.4 17374463.3 6571452.7 19669838 3915088.5 23609666.2 2594639.8 3452807.9 17585487.3 1132656.3 1323296.1 3682387.2 5481318.1 2890424.6 3041754.2 5943583.5 16882286.2 16511968.7 4127299.8 4649072 15661631.1 14395548.4 2973941 753985.2 3786520 725369.1 990054.9 1113683 411793.5 5753105.2 0 2117409.3 8127518.1 10163786.3 4937623.8 9318093.6 1676118.2 1003006.8 8271653.6 1093222.2 7934162.5 3031661.2 933362.2 14325818.8 14553802.9 240730.8 4990392.8 4874735.4 7704696.9 7131767 10143639.9 11270631.2 853921.3 892931.2 24222163.6 2553566.8 14449419.4 4420049.3 5834157.5 973918.9 1495731.6 1420549 6067749.5 27114749.1 10163158.6 7618122.5 23220042.9 15031180.5 5399001.3 3966298.6 8076022.8 8526630.8 1361288 3360560.9 26524599.8 1605388 6096844.4 4590697.4 2279326.8 16107057.7 2520731.3 2709277.3 4634945.3 2105208.9 3175861.7 1655237.4 1604372.4 3114647.3 3646228.9 27201729.4 3449818.7 5859631.3 7767346.7 7875063.9 2079968.2 13464364.1 5811644 2998391.4 8306947.1 4802665.5 3410366.1 5385329.4 5409560.6 8403745.8 2447381.1 1501570 4788361.7 20301338.1 18983930.2 5424403.5 1809969 3612623.4 2714574.4 9117019.3 9023919.5 3531956.5 28822671.5 93.0346_31.9 C00146;C01782;C15584 Phenol;Benzenol;Hydroxybenzene;Phenic acid;Phenylic acid;Arene oxide;Phenol M-H;M-H;M-H Multiple InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N;NA;NA 93.0346 31.9 3;3;3 93.071_52 0 0 0 0 15845.3 145669.9 53291.8 467648.7 249685.5 234151.5 267336.9 206957.2 25871.2 0 0 214792.5 226024.7 458388.3 895393.2 17439.3 86824.9 34951.4 515928.7 0 22144.6 0 0 265019.7 234961.1 266245.1 42868.9 21372.8 48149.9 95200.6 0 47811.2 791703.6 23344.2 0 45932.7 117559.6 375556.9 0 34380.9 86276.8 191695.1 160136 0 0 0 0 0 0 0 170824.1 0 433518.9 71367.1 168556.1 0 0 0 0 674576.5 0 575337.1 32893.8 7565.3 154923.8 146982.4 0 0 0 88669.3 0 0 0 251697.2 0 0 141064.2 0 40787.1 0 127927.5 310167.3 130431.9 59498.5 0 109440.2 93079.4 114877.7 0 0 0 0 0 0 0 0 0 0 0 105035.4 0 0 0 0 169198.2 0 0 0 0 231686.8 208980.2 0 197757.2 0 0 0 0 85169.8 0 0 0 0 0 305921.1 0 0 0 0 166520.7 0 0 0 0 0 0 79147.4 0 0 0 0 0 0 0 0 0 0 0 0 0 309411.9 131005.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26385.1 0 0 0 0 0 0 0 0 0 0 0 63174 0 0 0 0 0 60330.3 0 0 0 0 0 0 0 0 0 598117 0 0 0 43285 0 0 303752.5 0 0 112734.3 0 0 0 0 0 0 191069 147338.9 0 0 0 0 0 0 0 393328.1 0 159123.2 0 0 0 0 0 0 0 0 118299.2 0 0 0 0 0 0 0 0 0 0 0 93.071_52 - - - - - 93.071 52 4 93.8034_249 1904947.5 1244715.9 377994.6 983295.9 811046.6 611290.1 615940.1 3200565 1382685.2 1068875.9 560247.9 988796.4 1042811.6 3750632.7 1665004.4 476554.4 2513812.3 2393653.4 1952498 1428539.8 1758507.3 765959.8 1101471.5 2788024.9 2887707.1 547233.3 2901385.4 790320 760008.3 1534521.6 2073283.5 1571128.6 289421 4956532.2 1016905.9 2268393.8 416854.2 1888958.7 1887932.2 2653409.6 983839.3 1839248.9 536965.6 6128222.5 2012527 639144.7 3685113.6 752868.7 2026603.6 507241.7 3551712.7 505158.4 1616044.6 983603.5 2062600 1118250.9 4482051.9 1187650 603489.9 735605.4 3111450.7 3605271.9 1401445.2 1753390.7 2532069.8 1251069.9 2281847.4 2204497.7 446546.9 2488906.3 1282685.8 427727.9 2908097 1388682 2073749 1985552.7 831792.5 774229.4 1106134.4 930787.6 586568.8 6276773.4 2892888.2 569172.3 3001396.5 586351.7 1251485.1 359124.3 918106.6 2417902.5 584470.7 428752.9 660589.6 775126.1 1902677 3068799.1 3884659 2259277.5 1147420.5 1413749.6 1064227 670984.6 1330710.9 927609.9 2787066 2617548.4 590355 1350456.2 945061.4 794595.5 932342.4 870163.6 3345457.5 1200885.3 2604803.1 1053782.3 2330904.2 1059462.9 2413761.8 1908229.8 1080907.5 2896124.6 808227 1511909.4 7956131.7 3509884.2 657862.7 3549843 2675298.8 674027.4 541751.9 0 495323.6 2361276.4 1111080.6 1296276.4 1560400.9 0 2382599.3 3248348.1 1810668.6 2230841 1000825.6 902037.6 2154912.8 826255.8 877833.6 1768844.2 1242260.8 423543.4 1780964.8 3601415.1 987826.3 717906.1 1718767.9 1018087.3 2066342.1 733022.7 497729.2 1589671.2 1763436.9 1519839.1 784316.1 2196254.6 1445346.5 3949182.3 1775506.1 1083576.3 2396710.8 1535608.2 2148914 2302867.3 1274892.2 1376898.5 322338.8 2347573.9 884947.3 924359.7 5650533.5 1019879.1 1243702 589229.8 561715 3750330.2 3986804.2 970512.7 3709167.5 2476564.4 384024.7 379660.5 1363529.2 936653.2 4969407.7 931033.4 316666.6 1432959.4 1438808 2958820.9 923636.3 520669.9 353995 1990109.7 2524351.9 4234388.7 255290.3 2160842.5 1489000.3 2023312.8 632640.6 2129386.9 986430.8 3624719.3 1202369.7 1319513.3 1226967.6 2262537.8 1317021.8 4167793.1 1752429.7 2029079.5 3244349.2 1032104.3 191174.6 2356946.2 1104846.8 1085964.2 434016.4 856839.5 5316264.6 2391690.4 0 118015.9 744968.3 2577793.3 0 1558199 2953209 281302 2569875.5 206545.7 277497.1 2174590.6 1484177.7 1135338.3 1457963.7 496957.3 4338842.5 93.8034_249 - - - - - 93.8034 249 4 93.8368_248.9 1486270.3 1501982.3 918947.3 747602.3 1751960.7 984596.7 734574.5 2770705.5 4897924.4 7032716.1 1744398.3 1314594.9 1432521.3 745429.2 885347 1290605.2 740584.8 1223601 1095012.7 2951156.2 3017940.3 1798668.7 1576075.1 795470.2 1238780.3 620829.1 774678.6 3845194.2 1482869 848058 872490.2 1283289.2 2568671.6 1169705.5 4617761.2 3898075.3 2846558.3 3609034.7 871998.5 2053660.6 1134082.2 797847.8 2712962.1 3005303.6 1346835.4 996773 1992149.1 2136751 2208739 1698636.7 1759663.8 1641607.1 849119.1 1049810 3432534.8 2915600.6 3779567.6 640901.6 951513.1 1028732.6 1884765.1 1939294.7 1535923.8 4813285.5 1450347.9 1548612.2 1611494.7 1554956.4 1110464.1 2139909.9 6505345.2 2752484.6 587567.9 1958517.9 1521214.8 817228.2 1129383.5 2041518.8 1679428.7 1451772.8 1168501.4 1251435.4 2856591.5 691641.4 821402.5 473658.5 2200159.4 3161724.5 3607918.2 1379652.7 953021.7 2467832.8 679313.2 3026985.6 1529077.2 4329579.4 581994.7 1936759.8 364614.2 1556355.3 704833 901432.4 1004853.3 2235061.9 2700483.2 671681.8 392959.9 465960.8 6162400.5 2137182.3 1272833.8 936911.6 2310298.5 466882.8 4080626 2029445 4367353.1 2791064.1 487898.4 1026364.6 1117851.1 981249.9 3796614.7 1233617.7 2730070.8 1944142.4 2386500.1 2737282.2 1138058.7 982525.9 672841.9 2118600.8 3350928.6 2292166.2 2851856.8 1154171.5 2460332.4 0 2500605.8 2458154.3 777561.2 4679619.3 595251.1 630814.4 2394962 3489238.2 455672.3 2008098.8 927569.8 1074541.2 787548.1 1963373.5 1315532 1563051.1 5933978.7 1613984.5 2944309 1568577.4 780038.5 365570.4 714925.4 2770912.1 1789599.3 3157621.5 579568.4 798252.9 2355810 4974679.4 1735890.3 3415162.4 1802540 2783221.5 1028223.4 516855.9 4076711.1 1117318.4 3599220.2 904055.5 2951782.1 1332886.4 2186335 621824.2 3151242.7 4209465.7 1071653 1086156.6 969626.1 896140.1 1962631.5 1074377.1 937887.8 1739068.3 446242.8 2324488.3 4288080.1 802241.4 1956789.6 1441561 835257.7 1225532.8 2107059.1 813970.7 723329.4 2480364.1 457872 1257738.3 285801.5 2087988.8 545237.6 1402406.4 418174.9 4338198.8 4450472.3 998751.1 638273.2 400523.2 0 2872487.9 666213.2 2548306.3 2175019.9 2875399.1 707957.7 1687156.6 3168279 4755980.8 2871307.3 1281068.3 4873829.4 1226499.8 1782782.4 2187232.7 1211562.1 4224225.8 0 1028056.7 1734169 898681.8 1848403.5 236778.3 1477920.9 1985909 2035443.5 1948941.7 4274164.3 1029051.9 2320320.7 93.8368_248.9 - - - - - 93.8368 248.9 4 93.9455_248.8 1731431.4 2014978.8 1923354.3 1844764.9 2058876.1 2276988.4 1952239.3 2085572.3 2427444.2 1976106.2 1824247 2471619.3 2490629.9 2826590.8 2479757.3 2464963.2 2255433.2 2238296.5 2519851.2 2297936.6 2062288.7 2623407 2542707.8 2520088.5 2921073.5 2266299.8 2185402.7 2790977.3 2688621.8 1999217.5 2638544.5 2285563 2121129.1 2034715.3 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3631565.5 4576527.1 1810501.1 4458598.9 4851115.7 2458945.5 4494346.8 4052255.7 3577742.6 885435 3853894.3 3226014.7 2460679.8 3261071.9 2615945.3 1591226.5 1676754.3 1892673.6 2350305.3 4433845.2 4499121.1 4563060.7 3538887.1 4687161.3 3011259.8 4266517.1 2893167.6 4223745.3 3249678.6 3080043.9 3877797.9 2712906.7 4122564.2 3769981.4 3366893.9 4523349.5 4119614.1 4208227.3 1670611.1 2889684.1 3010893.7 3300806.9 1605857.5 4722274.2 3385466.7 4619880 3535586.8 2498742.1 3003778 4454629.7 2471774.9 1643103 3618630.8 4069240.7 2012411.7 4837736.2 4678466 1710974 4054475 3735413.9 3529329.1 3789248.2 2881002.7 3625068.8 1615541 2782743.4 2886817.5 2787044.7 3959958.4 427218.2 3074523.6 4637990.6 4523473.4 4008182.8 3944388.3 5096235.4 2861451.2 3286447.7 2986976 2038352.6 3224946.7 4275944.4 3369840.1 3745658.9 4529337 2508716.3 3584220.4 4726716.4 3559430.4 4076375.5 1775666.4 4523888.6 3493064.4 4613595.3 2588094.6 2800862.1 3575492.9 3075736.9 3275126.9 2282994.9 3981520.9 2309188.8 0 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2435981.9 2682112.1 1794012.7 3250257.3 3185849 3705984.1 3883536.7 94.9309_23.9 - - - - - 94.9309 23.9 4 94.9324_187 0 0 0 0 0 0 0 0 0 0 1073944.7 0 0 0 0 0 0 0 0 0 0 0 0 109265.4 0 0 245938 116184.6 0 141611.3 0 0 0 0 0 165936.1 158823 0 0 0 0 0 0 0 0 0 0 0 355946 0 69386.2 216136.9 204969.7 215736 0 0 0 0 0 0 0 159314.4 0 0 0 0 0 0 0 0 178307.9 0 0 0 151939.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74700.9 339521.2 508844.9 148274.8 126307.7 0 0 0 0 0 0 0 0 0 0 0 0 0 120601.6 430059.5 0 0 0 136995.4 0 129690.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49868.3 94893 0 0 0 151673.4 0 263661.1 0 0 0 0 0 0 0 0 7943.6 0 176056.1 0 0 0 41028.3 0 0 0 0 193725.7 416704 105360.9 15723.8 0 0 0 0 0 0 0 709385.1 0 0 0 0 0 0 0 0 0 0 0 0 133252.5 398125.5 325575 89597.9 165034.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215136.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225430 0 94.9324_187 - - - - - 94.9324 187 4 94.942_26.2 14157305.2 8850555.7 10098892.1 9546737.5 13298580.1 11603539.1 15058660.7 12599125.2 14959993.2 13442313 15465408 13051599.8 15274223.1 14422110.3 15399406.8 15258828.2 12275501.7 13109189.7 14790679.6 14399367.7 14705766.8 13563649.7 14820906.3 14153061.2 15350701.9 9877228.4 9148129.7 13174700.8 12318084.4 15463664.1 13621594.3 14160419.5 15334726.6 14051171.9 15127298.8 13111469.9 14839493.5 14242832.7 13621120.9 15201517 14975213.4 13864336.4 15381608.1 13315747.5 13641972.7 13732273.5 12743939.2 12097465.5 10771058.7 10441827.7 6895207.8 8220198.1 9292924.9 8475523.4 14163936.4 15627493.9 13903707.1 13639502.2 13348298.9 13494911.9 12929080.8 15154981.6 14575535 13320731.3 13583389.2 14623910.2 13180622.3 14234654.3 13876437.2 13831798 14815948.3 14278337.5 14721492.3 15002871.7 8752882.4 9015331.7 14030111.8 15087663.1 14240916.8 14316005.6 13768548.4 15032093.7 14222619.8 15123420 13934281.6 13830209.2 15299208.9 14070973.1 13736495.8 13750112 14527075.2 14691673 13984017.4 14966195.4 14518382.3 13446013.8 13934371.3 10113119.1 9042606.4 8091637.5 8532239.1 8333404.7 8821812.2 14047699.2 12442423.5 13174682.6 14623693.6 13601835.8 14075599.5 14141720.8 14124668.7 14594790.1 14516362.2 15092565.6 12903395 13221734.1 14768302.1 13811619.6 13601029.4 14482787.4 13354212.6 14456637 14026147.5 9370880.2 14410958.6 14802904.5 14655843.2 14216115.3 14382944 12522926.2 13869698.4 13533193.9 14558777.9 14157936.9 14199468.1 13485040.6 13096928.1 6955361.5 12755364.2 14207373.3 15349106.3 15560950.7 14830126.3 14748879.2 16213613.8 16927789.1 11668747.1 12639953.4 9491321.6 7292505.6 9286477.8 10056072.7 14672934.1 13389938.8 15788365.9 16064538.6 14471748.2 14109143.5 13252733.4 12887658.8 14633119.6 14748436.1 15480671.9 15663435.3 16456440 15234636.6 14418538.8 14116562.9 14068241.6 12997123.6 13655926.8 13875615.8 13911586.8 9964830 9581077.7 14647575.6 15207896.3 13781675.7 14371337 14147272.6 15569715.7 14057122.1 13486610.2 14117244.9 12467368.1 13456016.7 13549920.8 14226471.5 14034035.1 14483749.4 13185709.3 12103931.1 13351576.4 12527696.2 13276051.3 14611900.1 11133957 11264583.3 6958548.8 7862397.8 8792603.9 9078121.9 14109164.6 14994220 14194863.5 15248567.8 14825695.7 14114206.9 13990285.9 13804210.2 14147333.5 14338059.3 13234238.4 13636159.2 13367531.7 14558694 13664981.5 15210263.3 12944053.2 14887226.2 15330238.8 14971522.5 9271157.8 8443874.8 14519365.6 14224646.6 14842389.3 13471279.6 14401180.1 13319541.4 14536911 14179064.5 13415849.4 14177753.4 10271279.3 14440373.8 13775969 14682529.4 14577068.6 14650532.5 14402773.6 14340134.3 15102429.1 10387357.5 10122131.5 9680644 14934219.6 94.942_26.2 C12277 Calcium hydroxide M+Na-2H Unique NA 94.942 26.2 4 94.9637_107.7 3245506.3 1143693.4 1343707.3 2266332.1 1186899.4 1485806.9 1545994.4 2222265.9 1223084 2033226.3 976636.9 1853110.7 1528254.2 1874091.8 1634997.5 1257759.2 941213.1 1766414.5 1552393.3 1044907.2 3089622 1128226.5 664161.5 1801489.6 872111.4 2067493.1 1200628.1 1526663.2 1473476.1 229186.9 1847698.7 1106150.7 1316702.2 1359308.8 2588520.6 1416288.5 1236926.3 1288853.2 1482378.6 980879.3 3236491.7 1989572.1 514527.4 1238138.9 2585812.7 1263755.5 1650716.3 1413700 2472229.2 1568146.1 2716129.7 2865690.4 943849.5 651290.5 1707867.5 1672785.2 1702301.3 1990300.5 798366.6 1303812.9 2432533.1 1255708 890822.2 1467411.7 1725509.9 1681184.6 1195635.1 599391.8 1725738.5 893753.8 887937.6 1812721.6 1801896.2 674204.1 1986600.6 2041384.2 2488576 1493883.2 1647795.9 3622376.5 1797816.1 2632481.6 1532903.1 1761446.2 987811.5 881202.5 1769526.3 1838963.7 874712.6 1304067.6 1407645.7 766824.5 1361474.7 963107.4 1106896.6 1554197.5 1422419.4 2129105.7 3237705.5 2966206.7 1811365.9 2158524.2 1831008.5 1424042.9 1131361.6 2487874.3 1390160.5 2085020.9 1225630.4 2016709.4 2875190.7 706441.5 876663.5 1880696 789331.6 2556121 1018717.1 1792634 2375092.9 972548 1152522.3 817938.1 926262.2 1902057.8 816861.8 980971.1 2670756 916202.4 1339637.5 1425850.3 1244667.4 1891270.1 943071.9 909028.1 1401824.7 1183107.2 1391854 3589789.4 1975938.8 1236314.6 2447572.7 1665377.4 1840139.6 584827.6 1155151.1 1845630.1 1366049.9 1497818.3 2720208.4 435913.5 1221547 974398.6 2202618.1 1806120.6 4495074.8 1491431.1 1751320.8 1175878.9 2387063.9 1126633.9 2162807.8 1518624.6 2190760.1 1372219.2 2793537.8 1581480 1073444 2373452.1 1377806.2 2084610 1181514.5 2007770.5 2166930.1 820969.8 714788.1 1567440.4 1428307.3 1286081.6 1044671.3 1464988.9 2074477.8 912924.1 508281.2 1451810.2 1681374.8 2299130.3 1894516.3 1574225.8 780683.8 374108.6 2369099.3 1294534.3 1879748.9 2104328.5 1628931.9 1702988.6 1086171.9 1796817.5 2346144.3 1458918.4 612454.5 590852.8 1818884.1 1694267.4 1259526.1 1139591 1456701.1 1301986.1 1720035.8 1559322 934437.2 2382717.4 1820259.8 2424075.5 1569340 993946.2 1525792 2882168.7 2658568.6 2741293.1 2655346.5 2696266.5 1309394.8 1144856.9 1751891.3 1104892.3 917446.2 1813470.9 2846687.6 1312446 961643.9 782872 1368507.8 824962.9 3486242.4 1332554.2 1152258.3 2000612.4 3300919.6 1414697.2 2522318.3 1369527.8 1267185.3 1339853.9 774497.1 1967707 1168183.9 94.9637_107.7 - - - - - 94.9637 107.7 4 94.9748_132.8 120720.7 725342.8 335443 426813.7 352615 404975 299425.6 460728.6 659616.9 169318.1 237234.9 378532.4 475597.6 473347.5 459624.4 304079 281747.6 272309.3 345601 409752.2 310986.8 414523.4 437161.1 524310.6 248290.9 249033.7 324295.6 393806.8 388107.6 436000.2 333184.8 469421.1 332412.1 285398.8 271087.4 615261.1 669108.4 399366.8 633493.4 491226.9 534233.6 634450.8 625425.9 621169.3 483880.1 344533.1 644100.6 295372.1 514188.5 416819.6 652244.4 410558.6 337754 253258.6 636703.1 444570 488997 164747.2 352146.5 154235.3 256412.1 308513 424914.5 418972.6 551307.3 434659.1 505667.2 365259 361781.1 430423.4 317258.6 260096.6 539436.2 525790.9 220370 233700.2 421525.4 696976.5 495361.5 684691.7 521484.5 417000.5 143153 454969.9 431685.3 330706.7 269393 764890.9 503158.4 557210.7 378205.8 399043.7 725957.5 612525.9 479149.4 457109.3 515974 298270.2 451069.7 466916.1 608055.1 297336.5 234425.8 288925.9 536586.6 359950.2 219510.8 522768.7 574770.7 382764.4 377047.4 424823.1 684986.6 206117.7 408071 183061.3 589972.1 495405 554952.1 476842.9 331789.4 498818.4 197754.4 320606.6 424283.9 547445.3 162470.4 632505.9 149488.5 430638.8 336455.5 601695.7 455793.1 572378.4 751835.6 352072.8 457508.9 429085.5 609246.4 422798.4 285293.1 393389.5 687336 374341.3 324985.3 520605.2 297935.7 531328.9 311085.7 375017.3 285347.2 385029.8 163152.6 400852.8 195315.2 363195.3 770239.8 420956.2 485675.2 617038.2 315858.5 517154.5 230447.4 494407.7 495436.1 558032.5 421887.9 407596.8 301914.9 234456.4 283068.6 309841.5 505333.5 608609.1 327417.8 322044.8 158672.3 416101.5 354837.3 784210.5 354998.1 475949.3 397402.2 291868 562692.6 307120.6 461939.5 481914.2 297422.4 625918.6 697639.9 442465.2 498137.7 358241.1 637096 417652.1 442831.6 699580.7 428066.1 215498 403638.1 374503.8 216056.6 350291.7 473696.1 323762.6 476466.6 282331.9 579103.3 686541.2 448942.2 584147 436605.6 542369 446715.8 395368.2 570407.3 417484.6 588240.3 371346.7 237300.7 398537.3 498162 369279.9 519828 459250.9 131944.9 410594.6 504772.8 499778.9 378203.5 474895.3 86089.2 503384.3 877243.1 671935.9 554287.8 521512.5 381111.8 314195.9 198767 219059.9 378708.7 417827.7 389807.8 435870.8 664624.3 94.9748_132.8 C00048 Glyoxylate;Glyoxalate;Glyoxylic acid M+Na-2H Unique InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N 94.9748 132.8 4 94.9807_106.4 220713004.9 113335761 137662616.5 142837707.5 173445423.7 202576222.1 94619059.2 197478194 100750087.7 192773095.5 75315234.9 87596165.3 92754178.7 146215894.2 163647298.3 150330123.7 41976700.7 73051424.7 17742188 71886808.2 40114273.2 78013852.1 176661025.7 111420969.2 83680373.8 99315868.7 113718337.5 137763365.8 135524639.6 22614359.7 97427101.6 193596649.6 29016604.4 149723487.5 81034073.8 18823888.8 91975737.5 155507592.1 143377029.6 116245549.7 113892491.1 134994710.3 182785201.5 77184339.9 80993958.2 231253234.5 87992784.7 151934675.3 61954395.9 74932266.2 25574329.2 297966040.5 20689516.7 98305293 120235743.4 73261224.1 32547795.4 74837141 151606297 109931565.8 66329655.9 134791884 167365577.4 206934834.2 70717591 105744943.2 176095612.9 124333066.1 53972221.8 114504116.5 52879406.6 84119758.6 128608479.1 66723497.7 105708684.7 25207879 182614419.7 41611198.9 155605365.2 144950374.3 78607494.7 205926088.7 160951477.3 168910630.7 116460269.1 157442626.8 125775285.9 79461746.8 153701914.6 118143036.6 220621905.7 24553916.4 138133406.1 77064041.4 106166636 118865090.9 132951287 48378065.3 70121776.7 50300481.3 138480665.4 124691901.1 51378750.3 145146452.7 139751823.7 60143697.9 155777984.9 68465191.4 79151401.2 19901170.5 64205955.9 181454074.7 113208925.5 118733431.6 109628926.5 72049143 123452227.1 124462713.3 54725315.1 63862364.1 126947967.7 141783232.5 73103187.2 56955809.4 47856965.2 119955354.7 206230943 22794450.3 177440005.3 116954059 142428935.5 176155227.6 115217795.8 117782433.5 126944418.7 67732662.1 172690402.4 323500408.9 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62252817.4 131719714.6 80331444.5 70155046.4 107338659.5 106263852.1 86392383.2 120933460.3 272001593 71159327.7 73293441.3 39705602.4 97562866.2 121121446.8 155678755.7 131257191.6 127342311 47620611.8 88455224 168010912 165180725.7 94.9807_106.4 C11145 Methanesulfonic acid;Methanesulfonate M-H Unique NA 94.9807 106.4 3 94.9864_135.7 894343.2 671867.5 510165.1 492394.8 499604 454177.6 525176.9 396366.6 290591 244039.3 565976.5 595098.1 411965.6 575963 562672.4 220260.8 403137.9 369095.4 300099 490750.4 346580.5 473326.1 184297.7 333509.7 269230.3 340413.1 464914.6 262583.5 534582.1 234027.8 422644.9 342727.7 456731.3 499529.2 600506.3 526856 713983.8 335963.9 430720.4 412835.2 544296.1 491869.5 541171.2 520289 502693.4 652051.6 699457.1 470331.6 525633.3 592335.5 588136.6 436883 231529.2 250113.9 273582 386310.5 474095.6 348807.6 537601.1 319832.7 503682.7 166207.2 313345.6 380466.1 479407.8 315799 324150.2 500404.9 474635 443492.8 359484.6 345140.4 448289.5 657435.1 517378.5 485827.1 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301916.4 395462.2 1114231.4 741460.5 0 615350.7 0 0 0 233606.9 85311.4 0 1841383.1 6440.3 665707.8 0 906709.2 0 2960108.9 0 405369.6 398099.2 347216.2 2431717.7 98.7371_220 - - - - - 98.7371 220 4 98.9491_134 1026531.4 408532.2 299225.8 725251.7 170251.9 770772 687030.6 66267.1 209971.1 1089368.7 474558.2 422749.9 417406.3 717648.7 548704.7 412288.9 790255.7 819509.8 420563 192250.7 173966.4 336505 227779.4 572051.5 333249.6 638379.7 690406.7 1051832.1 982980.2 483269.5 637401.5 1030253.6 937845.6 837537.5 505654.9 1097692.5 812105.1 304713.7 503528.8 429584.8 165506.7 448453.2 701410.3 276148.3 885381.4 884071.5 379527 413962.7 1053071.1 984726.5 811816.4 305874.9 320213 613703.6 354458.5 943232 316356.6 500174.2 453509.1 483021.1 476036.2 554981 431026.9 283690.6 749965.6 297488.2 470875.7 266280.9 237760 464589.4 418689.8 398812.7 361590.9 335838.2 519166.9 372004.7 272852.8 499360.2 725350.2 544311.9 411533.2 480789 547257.8 389952.9 1457509.6 284468.8 637827.1 722621.4 702855.3 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934896.1 537296.8 303434.9 1418892.1 349271.7 693003.5 244949.6 609184.7 417358.7 239548.8 237101.4 166287.6 337442.5 510253.9 237426.7 496504.8 480395.2 1206769.7 364370.1 624565.8 622194.4 354513.1 417249 386519.5 382826.4 511966.9 559841.5 585732.3 450236.8 1219160.2 451301.9 513167.9 488640 217298.2 494519.2 627429.2 747153.7 777829.7 401775.8 666826.2 690547.1 451535.9 721195.7 534798.8 1120149.4 2682136.3 98.9491_134 C18606 Potassium bicarbonate M-H Unique NA 98.9491 134 3 98.9559_34.5 44631720.4 28341634.5 20061366 20078180.1 45765690.5 33247394 41168893 29192303.6 41983142.9 35034615.7 40914628.2 27987824.1 31773337.1 35498731 43644976 29529862.1 36816302.3 41557387.6 44071422.7 55802402.4 37870645.1 41538242.9 33644144.9 33951746.4 48058809.2 22063592.4 23498306 40250469.6 71493689.8 48323322.6 41835056.3 37657232.2 28068488.2 28469393.4 25007451.5 31204221.9 22126102.6 35216724.3 25432135.3 29465340.5 22290194 25828115.2 32882967.5 44960837 34887521.9 49113401.6 48109582.9 30900160.1 18643242.6 18103279.6 31120245.5 29591770.9 24647990.7 25592500.6 32559917.5 36524472.4 26964523.1 31573182.7 44278912 51238996.8 41300550.2 56126085.5 46031085.8 35565189.3 49881025.6 43641096.2 43687180 39423891.4 56691623.7 61167185.9 41404659.9 39879489.1 32633369.7 42035992.2 22159334.3 23179946.7 33355411.4 42358820.1 32401258.3 56759715.1 37297290.4 68700013.4 45760033.1 27524762.5 25171367 37960848.9 27840648.2 38265623 47090446.4 30287444.7 34900516.8 25862517.3 30102225.9 29495858.1 29380075.8 32154113.9 34334915.6 15894889.2 15809260.3 24108470.3 30443360.2 19097458.9 18336174.4 47832804.4 50548429.3 42827143.4 44875050.6 49695867.6 36144413.1 66709620.3 46511023.8 48482543.7 53424328.7 41937818.5 52852211.1 36612791.2 32944364.7 26343702.2 34690720.2 31585273 29604189.1 34171614.3 24210529.9 19033307.6 36462492.5 29829301.7 21953077.9 24007486.5 30053588.1 41712965 44026580.4 31420693.2 37023460.3 39770847.6 44136359.1 30681619.5 33154797.5 14897917 34380819.7 34370167 32765332.4 39610473.4 39553230.7 32571447.9 32996148.6 36787807 27121454 29282053.8 46814248.6 26298066.7 22173652.7 11888711.3 27875687.3 25359251 27232433.6 26244696 24294136.2 26231489 20620938.4 36396210.2 38145626.1 41967123.7 31239424.7 28805015 26992826.3 47749639.6 31146241.5 33078748.3 38098582 37590952.6 38997825.3 30484451.8 37846400.4 27930572.7 15498079.8 30050956.8 53457196.5 66534857.2 48320739.4 58994895.6 50194373.1 41363375.9 35414812.7 31568063 35231649.5 31528807.4 41160930.4 32034666.6 58052054.6 42835213 40042323.1 36234523 37298044.5 42397391 45933105.5 42619594.3 26268403.2 18479448.8 31892153.2 24212013.1 18081412.9 17248609.7 35434249 42668165.7 37446879.6 33636060.4 50809034.6 53518600.4 38970356.6 37825539.8 44852794.3 42811809.7 56845787.5 51348505.2 46529739.2 53639402.5 40963820.9 47749128.4 38566571.8 34316565.1 35608187.4 54682499.6 22314112.3 20842113.9 49246196.2 45656722.1 38448327.1 44366408.1 38860164.7 36760517.1 39748154.3 32261660.4 28212401.6 31556864.6 19484906.1 28102969.6 32078717.3 38123176.8 31254278.9 33685219.9 39735187.2 27917730.2 24311142.2 14767144.3 13462290.4 17257552.5 24319587.3 98.9559_34.5 - - - - - 98.9559 34.5 4 98.9643_35.7 7420700.5 4579374.2 2564781.8 2770508.6 7159347.4 5435442.4 6968461.5 4946354.1 6717476.8 5762227.8 6842487.4 4158930.5 4995396.1 5616538.4 7145686.9 4859590.3 5773443.5 6678711.2 6993703.9 9036754.5 6280720.9 6935157 5552201 5444646.2 7769668.6 1505458.7 250492.3 6747504.9 11398852.8 7791158.8 7006695.8 6426865.4 4549445.3 4691395.6 4123495.7 5333608.5 3403486.3 5944287.3 3871102.3 4710512.7 3758735.4 4197847.8 5580357.3 7448357.2 5631623.8 7618538.7 7578392.7 4775660.6 3102976.3 1945273 4815024.8 4119452.7 4374274.3 3777051.8 5168213.3 5835312.1 4285382.1 4776428.8 7164947.4 8485159.3 6604581.6 9077272 7516116 5524519 7906789.2 7005347.2 7143310.3 6406981.3 9513578.4 10203023.1 6837837.1 6649223.4 5147117.1 6556830.3 3268340.4 3362153.8 5204706.9 6775370.2 5242698.1 9374965.6 6165584.9 11336901.9 7964587 4230960.9 3793057 5912345.3 4359488.5 6209385.2 7669990.8 5005661 5809121 4020918.1 4842830.6 4737608.8 4534106.5 5051743.3 5601559 793914.1 1819273.9 2949550.7 4138736.3 2160285.3 2268821.3 7950343.5 8371917 6949957.3 7058926.4 8342508.1 6082474.6 10920982.9 7879656.1 7857759.4 8968693.5 6847973.8 8739901.8 6388474.4 5302568 4043320.6 5786577.3 5026087.9 4723739.6 5476351.5 3735245.8 564727.2 5906533 4916147.4 3639614.6 3846857.4 4810988 6654317.1 7417489.1 4685329.6 5895396.2 6383628.7 7451452.9 4813502.2 5529768.1 2453172.9 5709877 5326632.5 5295500.4 6468555.1 6391077.5 5248551.7 5151722.6 6152818.6 3790598.8 4347099 5693804.8 3746808.4 2884341 1160290.3 4201348.1 3680200.7 4484246.3 4159979.8 3613714 3885136.5 3011489.5 5862292.8 6307679.6 6769440.9 4990249.5 4471901.4 3986993.4 7697082.2 5065308.9 4990746.1 5911426.3 6162855.2 6556998.3 4656269.9 5751049.5 4203076.6 1753153.4 4538669 9020389.9 10937959.2 7930223.7 9427314.6 8519883.2 6996489.6 5512959.8 5249311 5707787.1 4929743.1 6641491.2 4969278 9721319.6 7299352.2 6357114 5692743 5887399.6 7171443.5 7725883.1 7159827.2 3661091.2 2710934.8 4599665.5 3183879.7 1260495.8 2616355.9 5539582.9 6897969.3 5767567 5455981.6 8395798.4 8634317.5 6575602.4 6220983.2 7457986.9 7138511.2 9136872.4 8342658.8 7532363 8645299.1 6346270.2 7645301.9 6133571.6 5466747.5 5648470.8 9339604.7 3132277.9 2868421.5 8091595.1 7608747.8 6203042.1 7137784.7 6419610.6 6038633 6470442.1 5305640.3 4682467.5 5179667.3 3377922.9 4514593.4 5329787.2 6047804.7 4709494.4 5480294.1 6337345.9 4291370 3711590.8 1286267 1802413.4 1978886.1 3700447.9 98.9643_35.7 - - - - - 98.9643 35.7 4 98.9669_173.6 7086538.6 5235557.3 2953902.4 4119257.4 546377.8 533451.1 588447.3 522050.7 1891078.9 1990590.6 2147110.3 1777712 3119748.2 1813766.9 462044.4 631685 3338562.3 1892813 578129.8 568379.1 1914578.1 2124693.3 1887909.3 540986 3275788.5 2985316.9 2911851.5 2052967.7 2116046.5 2211578.9 3739321.2 681721.3 2148420.9 3313404.9 2214189 3575242.4 3541755.3 656119.1 594376.4 678495.8 672169.1 2090923.6 2192059.4 1971926.2 640015 734290.2 973241.6 761102.6 1795262.5 1835781.4 2021625.7 4760268.1 3438439.5 2993952.2 765010.8 2329269.1 777181.2 815192.3 5176872.6 650788.2 617866.5 2604725 4109735.4 4409347.3 783974.1 649355.5 2398670.6 2153173.7 606644.9 722333.2 2426896 2597538.3 668804.2 616069.4 4355870.7 4333059.1 729029 629334.5 3283049.4 2150295.6 844259.3 2149214.2 655262.5 2087655.1 2226007.7 577441.6 699877.1 2009781.2 709342.1 2025570.6 2289853.8 854739.9 3085761 683293.1 606447.9 2089489.5 768479.8 2788309.2 3078481.7 4339592.6 666428.4 4627901.4 2001147.5 2701411 1088889.5 864300.6 4087978.6 2296706.7 5565188.4 771452.4 4005964.7 691951.5 2468905.3 747694.9 831780.2 2227209.3 841410.8 750073.8 862580.7 725205.6 2297161 838891.6 838194.7 2025733.7 2557990 2435858.8 3227022 881268.5 2215751.7 942556.5 905483.7 2512092.5 855413.3 888482.6 2447833.3 1318651.1 2643175 951755.6 2381770.6 810194 866842.3 4244491.8 2459475.7 897043.7 997697.9 1004413.5 2383739.8 4194232.2 5683966.2 2915576.6 4387576.9 3405276.3 1858039.1 659693.2 493602.6 3197603.5 2034881.3 1892161.1 655192.7 584539.7 2037607.1 730130.6 700947.2 655035.7 2242120.2 3586836.2 2264951.9 653068.5 540825.6 621315.9 721217.2 703351.2 3920599.2 4125194.9 1842908.3 2355042.9 685603.5 3820803.2 706812.2 610258.8 2451909.8 612455.9 770326.1 2421988.4 2009569 2127311 2669794.7 801176.8 548326.5 2173087.2 3506305.9 3612511 2105419.6 804652 750722.5 2469509.3 6026421.9 4218323.7 3373503.3 1595281.2 2996504.9 1915756 367150.1 597739 539547 2437359.3 302693.8 3521181 1836655.1 3197912.7 1836126.6 3561796.8 1881925.6 2095743.3 3895803.3 434101.4 2304265.3 2046710.4 3612228 2202406.3 751717.4 2142216.7 3450130.6 2257162.2 403354.2 472713.2 4140139.2 599808 1968595 241107.4 2328362.3 2348660.3 600204.1 611464.8 529861.9 613295.9 2513473.7 2348887.6 5893772.1 2328016.9 4326216.5 4438905.4 644469.8 3564568.8 2106657.7 412305.1 796186.3 98.9669_173.6 - - - - - 98.9669 173.6 4 98.972_147.5 30153661.5 15735478.1 3122398.1 2649366 21978242.2 21820781.4 14229275.7 13918957.6 21836816.3 14869580.1 7389287.3 13734143 20137810.5 12995882.2 6762004.9 20031717.8 13540683.9 13539108.5 21150785.6 19830067.8 13578523.7 19995844 19624454.3 13090100.8 12686163.4 666256.5 397510.4 20196657.8 19720535.3 14307191.3 19747198.4 19829543.3 21162273.6 19457469 17116188 14186447.4 13495467.1 13158299.5 20506848.5 25637988.4 25919249.6 25992586.3 26128465 25690603.9 17469177.8 20904770.4 24312690.1 16324602.5 9825470.2 1203829.6 12936526.2 11944433.1 4055023.7 5711774.7 24279652.5 19907768.1 8681721.4 24137348.7 8080138.8 22965518 22234697.1 15208959.9 15345407.1 9068130.4 8046861.1 22754493.1 12072770.2 25050495.2 22793606.5 15848544.9 17515343.4 16349619.6 16329823.2 9160001.4 6658593.6 4023374.6 17131457.2 19623579.2 25224470.2 17001600.2 25833720.5 16176451.3 24257803.6 25656138.9 9405428.9 25497648.9 18003135.4 16881474.2 7574587.4 17873253.2 19631933.4 17739804.7 25693350.9 8670003.9 25145923.6 25002319.5 8989339.3 4598187.6 6603864.8 19986396.7 18164917.6 4847794.9 2428287.6 14432375.8 14567815.2 22175518.6 17018941.7 14409414.6 14553848.9 20687512.6 21359596.9 14050918.4 7029956.6 13769454.7 21715749.3 22208942.5 22973154.7 15589301.3 14168942.6 22111703.3 22381306.3 21806825.4 21783688.1 110588.4 21819069.2 22523629.7 10385904 21820735.2 22090633.5 21598730.6 21164718.9 23704162.8 21254892.9 21470219.9 21993326.2 7615235.4 22400261.9 0 22715984.6 14499646.4 22009301.4 22769342.2 15126759.8 22433504.1 14761584.9 20592222.7 7058964.9 4801547.5 11212233.4 13317369.3 2903438.9 5348399 21987667.1 21409390.4 17747086.6 21241955.7 21529534.1 14151904.6 14267731 20323117.8 21067144.1 21415762.4 0 21091676.4 21445450.6 15389450.8 22116058.5 21784023.2 14640315.5 14157434 21173874.5 20412494.8 6683328.7 690251.9 3183591.7 14835154.5 21819468.6 20636727.5 22415351.4 21523055.4 22154595.7 11349029.7 15056532.9 23118461.9 23245392.4 22868595.2 7643183.9 22119555.4 21625029.3 15557076.9 23111149.5 22752419.1 19340838.1 23540059.1 15803183.5 15064893.1 783488.1 553252.4 20637557.8 5953179.4 4845896.9 5227050.3 20041163.1 19970825.9 19293581.2 19309155.7 13215104.4 22495057.5 22516883.6 27758947.8 15187266.7 23273168.8 13041774.7 15092042.8 23343232.6 7527073.5 24175915.4 22593959.3 22927565.9 22962062.4 23775906.2 15043812.7 7697603.1 3017142.3 22215381.5 15459878.5 15459774.5 22552740 7434081.5 22074825.8 15315330 15655614.9 15160123.5 15185792.7 310836.2 22810716.2 15213547.2 22071784.7 28945304.6 22510981.5 21686401.5 22657213.5 15797741.6 5974371.2 3294771 22334270.2 8298350.7 98.972_147.5 C00830 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid M-H2O-H Unique InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N 98.972 147.5 4 99.0064_111.6 9495893.6 3312597.3 6801415.2 6747853.5 6677979.9 7240758.1 4235060 6465832.2 6299476.4 8384993.8 5196829.7 6060152.4 7035145.9 6926195 5037420.9 8112036.2 8552946.1 4475979.9 4738962.7 3950031.5 8213844.6 4755403.7 8150416.8 8419468.6 6394989 4686381.4 6202589.1 5973316.6 5657678.8 3896483.8 6501601 6399856.4 6200618.6 8809792.5 4584625.1 8847676.1 8626715.7 8893948.8 5871797.6 5705681.5 5723958.3 5784053.9 3241952.1 6038093.7 5898771.2 5959946.2 4519662.7 6397532.5 3739965.3 3841035.2 3830976.8 4580319.5 4110974.5 4064746.9 4365383.3 6628509.6 7158595.9 6992897.8 7149492.8 7060268.2 7329858.9 6915383.3 4980514.5 7240601.7 5205143.3 4960987.6 6448906.3 5126592.7 7762422.9 7855863.8 7793322.1 7859395.8 8312412.2 7262523 2677473.4 4454195.1 6768653.2 4392697.2 6946557.9 6647596 6691783 5503710.6 3299664.4 7188787.1 7227110 7217164.9 7108658.7 7225583 4622949.3 7409274.1 7388864.5 4720023.7 7423515.2 7685334.9 8077201.3 7963648.8 5309325.8 1615626.9 4250390.4 4093780 4227524 5770056.2 5005146.2 7585266.4 7860107.1 7615159.7 7489840.5 7235041.5 3584007.3 7087731.2 5851177.1 7122523.9 7344721.8 5122282.8 5454197.7 5747751.4 5459169.2 7422978.3 7420610.4 7412511.9 7572994.6 3433488.1 7764998 2610294.2 7614590.1 4326209.2 3762493.7 5896001.5 5601734.8 3544034.6 5375294.2 7616918.6 7615982.7 6215593.9 7816800.1 7270678.6 7749983.8 3910977 7969448.4 7689749.3 3983442 7845871.9 5508058.9 7785423.4 5742658.6 7544224.2 4336389.8 2425331.5 5735264.7 3756568.5 5553665 6075805.3 7355754.6 6244358.9 4766291.6 7684931.6 8007646.9 5428936.6 5894432 7914345.4 5261471.5 5268234.8 7717386.5 5197672.3 7557602.1 7451255.1 5217148.7 8137695.2 7759451.1 5200892.5 5503894.8 5669082.8 0 6014093.3 6465100.8 8008993.8 5435452.6 8104558.5 5694543.4 8069742.4 7988287.8 5294097.8 5587837.1 7930555.2 7887917.9 4742814.5 4919577.5 5004358.1 5181119.3 7793595 7900006.1 5354693.4 7571672 5431695.3 7920654 5310526.4 2411807.2 6271199.2 6287323.8 4521995.6 2491296.4 4286059.5 6234007.9 8158757 8292702.8 1226523.7 8011907.2 4371113.3 3881050.6 5530879 5692898.7 5773369.8 5915143.4 5920761.8 6141537.7 6076434.3 4438316.9 6056573.4 6479675.6 4817506.7 6685385 6997080.8 5022300.7 3453262.6 7106789.5 7134937 7252545.3 7163928 5323839.5 7585794.5 5262374.1 5242256.4 5339756.2 7015427.6 8325062.9 7972051.7 7801553.8 5654126.5 7973025.3 8302454.2 8268717.5 8493445.7 6060747.7 6572892.7 4463000.6 7043757.4 8447887.1 99.0064_111.6 - - - - - 99.0064 111.6 4 99.0088_184.1 850767.8 838345.1 829688.7 1095837.7 878266.7 1044698.9 910994.7 1237907.1 758651.6 1211135 1456959 888988.9 1166705.6 1738401.7 877581.3 1732552.2 1270790 1173294.6 1161881.5 1394033.3 1296857.3 1093155.3 1238024.1 1095227 1400611.9 1273458.2 1100585.9 1795780.5 1470808.2 1390902.3 1774932.3 1366338.8 1802401 2047645.8 1597895.4 1348505.8 1469864.7 1491775.9 1643031.3 1373353.4 831976.6 1509006.4 1149856.3 1511551.2 1748527.1 1012186.8 1627514 1517156.1 1553404.7 1697265.7 822293.4 973411.5 1152587 1482574.7 1284680.2 1231945.8 1640954.6 1624036.8 1712343.5 1267444.4 1333451.8 1642639.9 1448180 1103128.2 503427.9 1728264.8 1343461.5 1435963.8 1938912.2 1147128.9 870443.6 1639735.6 1062769.7 1224530.3 1708637.9 1520607.7 1468928.6 1167175.3 1381097.7 1741159.1 1217574.9 1639560 1525164.4 1778989.7 1571335.8 1676320.3 1720241.5 1290293.2 1071750.8 1714976.3 1471305.1 1210422.8 1296416.9 1211213.3 1856805 1000081.9 1275710.8 239655.2 1114187.3 880955.6 1499053.7 1294910.5 1820373 2127492.4 1537016.1 1146336.3 1606507.9 1747624.3 1507439.9 1664789.3 1661748 1629380.2 938023.5 1467008.7 1177873.5 1319160.6 794519.6 1651564.1 1300164.2 1135139 1243232.9 1670850.6 1326767.8 1591901.8 1158019.8 1389179.5 1261005.2 1376622 1251455.8 1214557.3 1039501.7 1388638.1 849531.4 1094900 1113744.8 914591.6 1350686.8 1664944.2 1474576.8 1037902.3 1133319.9 1072394.8 913034.1 860334 999317.5 1108273.2 991654.2 1462287.1 1112168.5 1637062.2 1371516.5 1554715.1 1411971.5 965981.6 1921057.2 683739.9 1591809.6 1573429.5 1415272.1 1024596.1 1901091.1 730868.1 1167327.2 1376858.6 1525375.5 1196567.8 1007019.9 1155315.5 571583.2 687427.7 1447778.2 1642790.1 1067939.8 1349761 1385929.7 1644922.3 1767135.6 1588086.5 1250029.7 660228 1099924.8 1433106.3 1102647.5 1466230.4 1639536.3 1463706.7 1514986.5 1570250.8 1349595.5 1546980.3 1018310.2 1492857.2 1059063.4 1548210.3 1435295.4 663697.9 1354501.1 1486996 1683816.6 774582.5 1069785.6 1256918.5 1184895.6 1175823.6 1469346.3 1131801.2 1504423.8 1241796.2 1272232.4 2024255.7 1105470 1792331.2 1180160.2 1814896.7 1089021 1236676.1 1693134 1298946.6 1537288.1 1079241.9 731034.6 1154897.8 1019196.6 888891.1 1917181.6 1290070.1 1742332.9 1684652.2 1550946.7 1932873.9 1527265.5 966489.2 1400908.6 1078114.2 1769977.7 1457177.2 862561.6 1221591.1 1611314.7 1279017.5 1739186.4 1152562.1 1472070.3 1683749 1108628.8 807177.9 869946.3 99.0088_184.1 C19524 Succinic anhydride;Dihydro-25-furandione M-H Multiple InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N 99.0088 184.1 3 99.0088_41.4 1593261.8 551859.5 1044675 983245 1457919.6 1218277 742308.7 1580188.9 771898.9 1686103.2 530101.7 786005.2 582917.8 870485.8 873219.7 694290.1 914448.4 1096618.8 242901.8 543451.4 682442.9 751826 686202.1 361643.7 1086198.9 309775.6 214770.3 495317.1 1035967.6 321529.7 517958.9 656224.3 320500.7 645772.7 846307.7 405586.4 282585.4 875237.5 318775.7 409839.9 572754.6 967880.6 1158068 631599.3 540161.5 554513.4 705502.8 993463.8 1453178.2 1278030.5 299427.1 300199.2 375534 472566.6 764326.8 646445.4 904292.3 397627.4 581636.4 814301.5 373487.6 832702.4 968732.3 762646.5 1424575.2 760394.8 977649.5 1024288.2 1194534 1128984.7 479316.3 1216892.6 905607.6 2193975 292902.8 379238.2 557588.6 816925.6 854433.4 854402.5 251763.7 615286.7 337637.3 839056.2 717285 735331.2 810008.6 547922.4 307319.1 899226.6 1393704.3 424258.1 1092618.7 862309.5 970713 435363.6 1426958 562648.5 483662.4 222577.4 444412 482696.2 495594.7 1138820.8 788310.3 1323173.4 719356.8 342510.3 643079 860203.2 1505053.5 601014.4 1002987.5 928234.2 243221 535405.9 360940.5 465285.2 518494.1 1180141.1 730240.3 350188 446929.9 739670.8 436219.9 1787794.2 1283142.7 689577.9 534525.2 1185162 1229173.7 518375.3 468552 624161.9 1092170 632263.2 1168660.9 499083.9 1412133.1 1465571.3 502553.7 579250.5 528725 293661.6 442723 622177 695461.9 569535.7 340470.7 321891.3 599572.6 767114.9 1136409.2 409626.2 847657 712029.2 431530.1 790980 543268.3 619972.9 812936.5 1149534 68209 809002.9 772546.7 1217946.1 1077882.9 1114243.6 218879.2 948504.6 862858.9 376704.4 938582.9 569964 1399689.7 419856.8 564963.5 943156.4 1122387.4 143509.3 319028.5 1338808.2 626501.6 315143.8 680161.8 814952.3 859734.8 492153.7 1493968.9 487388.2 457055.7 724843.3 1389430.3 1408628.4 338480.3 1369429.5 284826.4 810760.3 717389.5 275928.4 570429.4 403755.4 533862.7 1239034.4 974161.2 452975.6 696594.5 450013.3 1085187.6 698229.6 909129.5 734052.6 945862.9 977271.3 1229305.6 1436004.4 455986.1 1403218.1 861772.3 407214.4 881159.2 1457076.3 200557 463253.3 175717.4 238582.6 440196.2 285212.8 890362.6 743610.3 237642.8 1273420.4 1247498.9 914722.7 476656.2 502405.9 701486.4 871162.1 617773.9 203972 1309775.5 1209919.1 824213 762748.2 897635.2 1349185.3 379405.4 99.0088_41.4 C19524 Succinic anhydride;Dihydro-25-furandione M-H Multiple InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N 99.0088 41.4 3 99.0196_277.4 2892776.3 1745510.9 1397729.5 1201348.8 1813981.9 1826397.7 1721324.6 1980062.3 3028909 1940030.8 553615.8 1563287.5 915981.1 1435983.1 2810638 1850754.3 2305934 1699202.7 1657782.2 2722126.2 2439201.8 1344331.4 1067707.7 747424.3 2222261.1 1462759.6 1302055 3281068.4 3543450.2 2955900.7 3237297.5 1395830.3 1776139.1 2240488.7 2225514.1 1009615.3 2789738.6 2166838.1 3054737.5 2169606.1 1283678.3 709207.1 615506.7 1743282.6 1703693.2 3493989.9 923637.5 2011902.1 1656953.7 2275480 2045339.4 1896526.2 925438.2 1619153.4 1623733.9 2298550.2 767036.5 981325.3 2088730.5 3027901.4 1394023.7 2756513 881028.6 855635.7 2584123.5 1021373.6 621183.7 2028618.5 960519.3 2927715.8 1700585.1 2077567.9 1094987.8 963954.1 1610914.7 1920832.9 1429272.4 2118373.9 1888076.4 2513239.2 1884216.4 3024183.6 2853662.8 1622960.9 1846084.7 2098783 2325548.6 2003478.1 3210577.7 3452298.8 3763214.6 2389748 2369222.7 3240332.5 2452742.7 1785376.1 2125992.5 1764230 1202368.2 1100138.5 2419259.1 1523291.3 1775567.8 3117775.7 2288238.3 1375698.2 2684360 1887836.7 1770108.1 1752892.1 2621788.4 2162758.4 1044436.3 2621583.8 2575269.9 1162259 994440.7 2441359.7 1781951.1 1805895.7 1828761.6 1520410.9 1198578.6 1445936.6 1117658.8 1359556.4 1582687.7 1867778.3 1801273.1 1621348.3 1367941.3 988019.7 1077804.2 1912145.5 1714461.6 5566644.8 2083687.6 1071279.6 1439687 1538455.7 2424886.6 1861674.2 3233189.8 2678299 1915267.9 2169609.5 1791231.9 1340624.4 1271442.8 1395506.3 754413.8 976638.3 839364.9 2069171.8 1598400.6 2343193.2 1234440.2 1670325.5 1489647.9 2999730.5 1940698.8 1639079.7 2237121.9 1906012.9 1356554.1 1141041.6 2411714 1217324.2 906624.5 3159841.8 1838986.4 1544659.7 2083999.3 899503.3 1380437.2 2934077.3 2992699.4 1704764.2 2242311.6 1737810.5 368961.5 1430818.2 3290969.1 2910698.2 2322202.4 1681722.4 1469404.5 3279775.2 1630893.4 2579962.2 2697540.6 3092129.6 2549674.2 3178279.3 2992554.9 2179950.6 2406628.2 1361875.6 594974.5 1118457.1 1103866.6 1321533.7 3020798.1 3074826.8 705694.6 2567675.4 3193515.7 738588.6 3038930.9 2513716.5 2134176.1 1609481.3 1879938 1412094.2 2998768.8 858324 2888780.9 2770532.6 1511235.1 1572994.1 2793190.1 1167191.6 1936892.8 1656554.6 2585465.4 2137033.9 2259555 1294986.5 1966540.5 2402928.1 2091524.1 1300859.5 2301066.8 2179039.9 356478.5 845941.5 2121381.3 1979965.1 1402069.9 1506287.2 2154084.6 1958013.3 2684012.4 378792.8 1237601.6 2629215.7 2836212.9 99.0196_277.4 C05146 Hydantoin;Glycolylurea M-H Unique NA 99.0196 277.4 3 99.0453_152.2 492624.1 408093 400077.1 280448.6 198426.3 197417.2 269966.5 335722.8 198516.3 613905.3 212014.4 483404.7 201007.7 207485.7 190025.8 334797.4 393684 391418.9 549797.5 245018.3 149614.4 514298.5 379366.2 373716.2 228255.9 269127.3 290718.4 193913.4 475098.3 428519.6 468914.9 116979.3 403790.2 144455.4 299399.5 332732.8 415681.7 193143.4 68659.7 396490 460201.2 147792.2 194116.1 302643 386627.9 462626.3 378095.2 362963.9 178845.1 217114.1 285271.4 414800.6 160770.1 254013.6 386526.9 471055.1 206813.9 139474.9 131080.3 313826.5 221210.1 370850.8 372746.7 406241.3 221210.8 300072.7 243956.5 403664.5 290927.4 461763.4 385861.5 181911.2 354309.8 132631.1 461220.3 175084.3 225978.9 177607.6 189865.1 424800.9 375039.8 492845.9 503021.5 326879.8 488998.4 350417.5 328497.5 197708.9 395394 101463.7 381403.8 531192 273015.7 511961.1 196609.3 75524.1 608988.8 223216.2 369260.1 268112.5 389262.4 170144.5 206849.9 488243.7 219939.9 331084.6 161686.7 188636.1 378692.4 498827.5 298633.2 378220.7 249079.1 165822.4 241494.5 240784.9 248049.3 254189 530824.2 478657.2 310500.1 269272.9 357967.2 364922 248357.4 232363.4 208721.1 252065.3 163697.5 222540.3 152127.7 233924.6 280250.5 297213.1 600601.3 356592.9 346341.9 663382 410543.5 411428 396907 610935.2 185335 352924.1 212424.4 267096.3 100731 394571.6 395945.2 265979.6 381011.3 228152.1 429903.4 405708.5 541768.8 567176.6 466361 300167.3 579641.5 329758.4 549124.2 317536.6 382357 319443.9 183912.3 200198.5 224850.2 255804 255076.3 292235.5 444291.9 306630.3 241909.1 227629 420133.8 387120.2 238168.1 349540.2 203165.7 170690 286886.5 253007.5 141387.6 341869.2 511956.9 143176.7 380500.4 272541.8 261035.3 208548.9 85781.8 103566.1 102886.2 270413.6 222384.4 611946 305066.5 464334.8 423692.5 151595.6 241153.7 270137.8 522962.5 286791.5 468948 610141.4 168830.2 387848.7 88337 165724 262971.9 438088.4 257856.6 178767.8 171283.8 497338.5 135466.9 338455.8 164817.8 480460.5 333234.3 234333.3 256720.3 264739.8 341066 386030.2 352276.1 349103.2 259306.1 364446.8 201944.8 433299 235727.2 400435.3 298811.5 573017.1 410189.2 583649.3 514482.9 321007.9 198290.4 175979.5 234754 432879.4 253520.6 152244.8 360722.1 99.0453_152.2 C02240;C08279;C12518;C14527;C15499;C19238 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone;Tiglic acid;(E)-23-Dimethylacrylic acid;Glutaral;15-Pentanedial;Glutaraldehyde;Methyl methacrylate;MMA;Methyl 2-methylpropenoate;Pentane-24-dione;Acetylacetone;24-Dioxopentane;Ethyl acrylate M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=UIERETOOQGIECD-ONEGZZNKSA-N;InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N;InChIKey=VVQNEPGJFQJSBK-UHFFFAOYSA-N;InChIKey=YRKCREAYFQTBPV-UHFFFAOYSA-N;InChIKey=JIGUQPWFLRLWPJ-UHFFFAOYSA-N 99.0453 152.2 3;3;3;3;3;3 99.0547_39.3 1392089.3 0 0 0 371050.4 391383.2 0 1997262.6 2275332.1 189578.7 1467389.4 803864.2 546521.2 1954760.6 215727.8 164169.3 988882.1 762152.2 1232524.9 0 1374494.4 1250900.6 1948455 1127838.9 471435.6 0 0 1139698.9 1479847.5 277267.4 240972.7 173241.2 189271.3 206593.6 762124.4 470009.3 2425033.9 468042.4 2568955.5 1081010.5 632961.4 762113.8 242307.2 465798.1 644440.9 380241.9 416228.2 490262.6 0 0 2785579 0 0 0 1869904.9 2082832.4 751432.3 231488.6 282108.3 856144.2 756969.4 1218115.8 1157378.3 2116237.9 1485924.4 325504.3 1416276.3 278176.3 1889928 1790325.6 3445868.1 1931171.4 260640.9 269722.6 0 0 1573872.7 976902.8 284319.3 367170.5 455357 409837.8 335380.9 872071.6 1725846.5 228578 1043528.1 300122.7 320488.3 246861.2 857680 953156.8 1216537.2 309750 305407.8 883097.6 239139.1 0 0 0 0 0 0 1964171.1 949793.1 641659.1 597821.1 563448 851951.4 1646764.4 352577.7 533483.2 1853536.7 341986.2 2470263.8 281953.5 1601266.6 766730.4 807251.7 225902.8 292458.6 323250.8 331138.6 0 317502.3 240943.7 1582615 271021.4 292760.7 1950332.9 1705236.7 133580.8 425958.7 3394642.7 1063420.1 217595.1 1656005.3 0 1355025.1 592168.9 626990.3 1150978.1 314431.2 1012687.1 1286879.5 936505.1 0 0 0 2775779.7 865536.7 0 0 347069.5 515844.2 0 646038.7 851031.5 1351268.1 513089.3 571129.4 562108.7 374300.8 928497.7 1820070.6 623759.6 122597.8 1908107 2458764.2 1231094.4 314379.7 153569.3 2101725 0 0 735887.7 1632317.7 554389.3 1235844.3 241318.4 238230.1 204697.1 129599.9 2416365.4 715249.9 551069.7 438606 1042408.3 536664.4 568444.6 1430318.8 1663283.8 1667092.6 167012.5 755752.3 175754.7 1833495.9 0 0 0 0 0 278103.6 1562868 1051509.7 440999.7 957587.1 775187.7 3166174.3 329823.4 2564437.7 1376887.7 1097294.5 1584640.8 1233619.9 957711.3 1018837.7 12344.3 79786.2 1535647.9 314176.4 1977359.2 0 0 701907.2 25494.5 0 728267.2 974558.1 1555076.4 857609.8 9568.7 603699.3 773939.3 0 696589.8 431956.9 629575.7 684973.5 1081918.1 2566426.3 787691 358891.7 0 0 0 853597.5 99.0547_39.3 - - - - - 99.0547 39.3 4 99.1145_234.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132117 0 0 811072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272260.2 0 130496.9 188980 0 0 0 1007488.3 0 239270.9 221028.4 294725 0 41915.3 299276.2 0 0 0 0 0 0 340819.4 69477.9 0 380607.2 616719.6 0 0 0 0 0 0 34115.4 646405.3 597260.3 626987.4 0 24510.7 217221.2 331858.3 0 350261.6 198759.9 211951.7 926395.6 42201.8 265166.6 0 296584.9 383251.2 232878.1 246541.4 1732618.4 429602.3 263460.7 200959 718642 641447.6 479331.2 453183.5 502593.9 457183.7 644307.7 0 0 220193.7 176192.6 46017.6 66345.7 0 0 0 657252.8 557127.6 90997.8 0 1790073.9 480623.2 165805 0 682755.6 65683.3 563010.9 488762.2 0 107244.4 223020.4 0 592882.5 0 155717.2 0 128008.5 89528.3 0 55928 32030.9 224178.9 34379.7 86546.2 243257.1 377177.1 5175.8 668439.8 670606.6 657704.5 53949.6 99.1145_234.2 - - - - - 99.1145 234.2 4 99.1418_278.1 4074931 3691326.6 3652677.9 3368581.6 4076838.2 5454544.3 4953750.9 4984995.2 5314700.3 5524365.9 5100663 5772669.6 5191527.5 5705309.4 5776625.4 5924846.9 5746080.2 5375186.2 6110602.2 5233916.5 5028414.8 6089788.6 5646357.4 5817178.9 5898242.7 4773143.7 5035017.2 5993245.5 6057936.7 5439110.6 5631097.1 5393523.6 5291639.5 5193218.4 7271516.7 5854649.1 6298768.6 5856644.7 5683270 5216346.9 6105610.6 5814139.5 5470084.7 5225046.2 5601591.9 5848737.1 5936288.2 4924262.2 5318286.3 5888517.4 5855152.3 4766317.9 4990703.1 5254842.2 5853665.6 6200841.9 5224169.8 5400828.9 5312361 5315894.1 5463766.6 6569313 5004719 5537822.4 4662257.9 6069252.5 4856058.9 4773684.1 4815391.6 5347000.1 5497141 5816420.3 6109793.2 5217629.4 6158359.1 5741276 5049857.7 5868950.6 6506329.7 5559538.8 7083840.3 5170781.5 5981248.4 4464073.3 4423924.8 4829015.7 5634515.7 4280025.1 7113174.2 4740966.4 5980562.3 5643556.5 4700325.1 6622184.3 5788959 5225930.8 6056629 4788781.6 4567774.9 5004075.5 5161904.1 4873871.5 4839742.7 6314129.2 5472034.2 5322747.6 5667419 5749228.1 4997669.8 5864008.5 5823107.1 5477825.8 5254887 5631960.4 4820760.8 4994947.2 5032749.6 5110732.5 4447978.7 5596743.5 5670248.1 4964599.5 5126923.4 4208297.6 4592545 4319004.1 6547131.3 5668184.3 5642603.4 5059613.1 4952862.3 4608551.2 5180738.4 5321650 4977409.4 8382567.9 5915854.8 0 5799174.1 5068148.5 5816309.6 5022264 6714291.1 5687152.4 6216377.2 4952458.6 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1413741.3 2168818.8 1174790.7 1143743.3 857517.6 792068.8 946491.4 1027492.3 1017700.7 993929.3 1063659.3 1204542.2 2033151.6 1642156.1 1530851.2 1051790.3 1168645.5 1087860.1 1066792.4 923330.2 1356647 854852.1 707486 1291251.6 1479457.1 1240045.2 1408556.8 1294866.9 1193934.7 1242815.8 1145813.3 1351167.7 1482352.8 506910.9 1360854.6 1347423.1 1203689.2 1072590.7 1318246 1151067.1 1090059.4 954787.1 1046558.4 2287672.3 3389312.1 3174036.3 2616659.8 2518297.9 3735521.9 2568433.1 2766826.7 2365672.8 2620867.1 1778152.4 1803760.3 985908.2 762599.4 2261274.1 2348181.2 1229013.2 933961.4 1704964 1294758.1 759738.5 1307900.3 708576.1 1314717.6 1562021.2 1169778.2 2261415.6 2094920.4 1784656 965633 1467093.8 1090465 1373612.5 961085.7 787621.7 1812122.9 804541 727897.6 1661510.1 625061.8 788470.6 1118276.1 849650.5 635732.2 786795.4 1225684.2 538826.4 187688.7 728900.7 1491033.1 534949.5 99.9258_138.6 - - - - - 99.9258 138.6 4 100.0041_147 394661.7 473666.7 232231.1 275540.6 206250.8 366442 268076 349522.4 218038.2 311441.9 219495.1 226332.9 251773.6 281448.7 237828.6 225142.6 200928.5 278798.3 345013.6 273715 445627.4 168584.4 183836.9 231035.2 277708 170983.1 265333.8 329978.1 183324.8 150439.4 305583.4 240463.5 322144.6 166920.4 178252.4 191788.1 289103.6 155208.6 176479.2 231550.7 143979.5 269766.7 291321 236039 244143.4 180431.6 98799.2 212730.5 187929.1 210727 235262.8 208776.5 196921.6 267066.4 230110.8 294371.5 210475.9 187834.1 256318.7 284272.6 160543.5 216263.1 153612.2 188137.7 269333.1 287547.8 215813.9 131725.2 349238.5 430172.2 177282.8 385571.4 201638 402994 250117.3 280424.6 205917.1 217698.1 247288.6 246295.4 124842.3 253263.4 183686.1 171794.8 198508.5 211305.9 376405.1 195531 237837 391062.9 156395.5 309136.8 320772.8 145449.3 238024.1 267738.3 286664.6 275990.3 392123.1 137004 236504 214076.5 329202.3 98404.2 339457.1 250480.5 360716.1 248937.9 241348.9 261898.4 280704.8 376418.8 228726.7 366469.8 267080.6 288992.5 226752.2 308387.1 290393.6 281346.1 191517.8 174573.5 250085.8 255530 263960.7 321469.6 257740.8 109254.2 132230.4 203729.9 104975.3 258403.8 126342.9 126488.5 249024.1 104806.9 153892.1 298965.8 356900.4 340655.9 242840 293775.2 242437.9 256796.6 244370.8 299801.6 251929.6 297426.9 129517.4 265559.2 161958.6 342125.5 291147.5 123571 128923.2 298897.6 288773.8 200781.8 207809.8 179670.2 254224.5 354974.4 202290.1 258650.2 256786.7 164663.6 240479 181760.6 368036.2 169636.6 239305.3 315842.5 272628.7 323957.1 221230.8 324938.2 287840.5 304502.2 273170.1 264894.8 305872.5 170840.7 253599.8 325008.2 93337.8 339081 130545.6 122934.2 325417.2 276879.6 168530.9 209630.8 208574.4 218250.3 248169.2 247444.2 214905.2 442393.1 198812.8 179972.4 333512 158929.7 218826.6 293633.4 455346 125411.5 173481.3 234076.5 243597.5 317117.9 147528.6 152609 338983.8 236433.6 317778.9 253945.5 285244.4 236181.7 168512.4 202537.5 255966.4 211428.7 294735.6 172250.1 390589.1 261684.4 172709.6 156869.9 226401.6 247900.1 131752.2 442679.1 238574.4 214543.7 223307.3 298638.9 257989.7 265948.3 226001 315910.7 126209.6 249805.8 233513.3 256824.1 341873.9 239207.6 251272.1 100.0041_147 C00872;C03071;C03494;C05669 Aminomalonate;Aminomalonic acid;2-Aminomalonic acid;3-aci-Nitropropanoate;3-aci-Nitropropionic acid;D-Erythritol 4-phosphate;L-Erythritol 1-phosphate;beta-Nitropropanoate;beta-Nitropropanoic acid;beta-Nitropropionic acid;3-Nitropropanoate;3-Nitropropionic acid M-H2O-H;M-H2O-H;M-2H;M-H2O-H Multiple InChIKey=JINBYESILADKFW-UHFFFAOYSA-N;NA;NA;InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N 100.0041 147 4;4;4;4 100.8094_278 1239393.1 1655856 1603122.9 1998331.4 1890483 1699987 1913678.9 2196527.7 1862735.3 2032889.8 2092883.4 2735269.4 2613427.4 2566464.9 2216496 2619109 1946399.6 2267672.1 2698566.4 2080335.7 2274692.3 2801008.6 2613334 2535402.4 2983439.1 2609218.4 2295086.8 2453721.6 3056681.9 2411174.7 1947360.3 2450035.5 2252077.3 2016607.3 3197762.4 2591151.7 2158135.2 1791989.1 1975397.1 2907015 3284128.1 2886873.6 3128926.1 2619748.3 2281276.7 2438649.1 2804785.7 2775430.4 2484109 2774149.9 2861710.7 2432043.8 1831282.8 2232692.9 2669048.6 2178900.5 2432783.8 2418993.6 2153479.6 1701225 2828139.7 2649143.8 2214561.8 2941333.6 2377301.9 2838932.8 1752887.4 2526163.7 1604008.4 2283450.2 3120153.3 2195742.3 2595534.2 2553746 2056938.9 2488398.2 2309533.3 2046371 3040413.2 2747366 3153231.3 2327096.6 2716529.5 2145695.4 2341019.6 1937237.8 2238858.4 2131455 3441701.2 2459005.9 2842872.3 2732346.6 2348890.5 3052702.9 3012726 1571473 2821178.8 1930313.7 2038808.6 1893793.8 2185495.2 1869582 1811032.2 2737729.9 2180465.7 2257808.9 2571405 2627666.5 2268525.4 2649537.7 3033206.2 2511438.2 2460330.5 2604981 2937654.3 2157873.7 2332429.3 2362127.5 1982880 2057557.5 2849613.7 1820029.1 1717753.1 1702116.7 1812310.1 2139864.7 2861906.6 2183411.1 2257275.8 1963035 2430596.2 1592545.3 1976617.6 2281156.2 2359440.4 3540863.2 2824775.7 0 2262863.3 2349693.2 2986319.9 2710228.8 3002971.4 2746194 3272050.7 3026501.1 2694425.4 2528244.6 2504603 2090325.3 1774546.8 2107851.4 3142710.1 3185061 4001678.1 2829765.9 2890281.4 2866400.6 2707624.4 2723507.6 2523997.1 2601306.3 2570817.6 2342659.5 2486240.2 3151722.8 2805835.5 2452349.4 2153835.7 2824369.8 2032014.5 2626875.8 2159603.7 1749264.2 1581128.7 2149141.9 2232422 2325781.9 2839471.1 1874567.8 1956802.6 2526988.4 2252960 2359427 2307209.3 2228581.6 2559884 2306360.4 2157500.1 2375487.4 2425235.3 2874669.1 2262148 1787792.1 1599296 2680842.8 2276695.4 2413197 1797874 2755750.6 2357570.9 2384601.6 3016087 2397638.8 2812585.6 2274866 2071051.6 2821440.9 2979610.6 2824968.3 2642155 2553625.8 3099991.8 2868026.5 2001842.2 2808551.7 1889326.4 2140916.6 2201568.7 2888557.4 2834696.8 1780799.9 2328110 2675684 2273168.8 2102256.7 2380574.5 2148209 1844903.9 1711070.2 2084794.5 2877017 2102226 2005442.1 1140749.3 2513378.9 2783733.1 2281918.5 2174271.7 2872571.3 2219554.4 2670150.5 2535948.4 1797246.3 1448028.7 2278905.9 2904238.8 100.8094_278 - - - - - 100.8094 278 4 100.8292_277.4 787920.3 489502.2 1054997.7 1185398.7 2602843 815643.9 557226.3 1931675.4 777975.2 2370884.4 1803138.2 2913018.6 1890312.3 1943827.4 1176927.5 1620225.4 1811064.3 694959.5 2362129.9 1467350.7 2866054.2 5134559.1 2117461.9 2943483.4 2528979.4 3908729.3 2529970 2763909 2981318.2 1410438.6 1581253.4 2493015 1830667.4 1677416.2 2630514.5 1596059 2487987.1 1295224.8 2556096.8 2954575.4 5162711.4 3980510.1 4440189.8 1740758 2272140.7 3602316.2 3258561.4 2753149.1 2455332.8 2221241.8 2766896 1275938.7 1155342.6 1111758.3 2109403.1 1976743.4 3405427.5 2346524.9 3008172.7 3131821.5 3357436.9 2252061.1 3141419.9 4077270.4 4213905.1 3220904.2 1906868.2 2084848 3418648.6 1924127.4 2721295.8 1334259.1 1448386.2 2574738 2717478.7 1599920.8 3301164.5 3528305.1 3402858.2 2951625.5 7740880.8 4580553.4 3930540.5 1511010.9 1849639.8 1821173.9 1324500.6 875639.9 1900637.8 835979.2 925532.8 856658.4 1281762.3 1596253.5 1472172.7 1330413.8 2075009.9 1371988.2 1430872.1 1065038.4 2289556.9 1612413.1 1702228.6 825610.5 1985186.2 1137073.4 1894106.5 3597619.6 1056605.9 1812614.7 4176398.7 3572619.6 5673517.7 2387635.3 2547452.3 4591195.9 4211436.5 3723355.7 2860704.5 3949925.6 3069005.5 3638696.4 3521154.8 1332272.7 2764849.6 658867 873377.8 1489006 1945447.8 2295485.6 591649.9 901783.1 1792002.2 1625349.5 1623226.7 3536176 2771929.9 0 710162.1 1232228.5 2166866.2 1356082.7 2905541.2 2060722.2 1421573.2 1817016.5 1849143.9 1452341.8 1381799.6 1122467.1 1149157.4 1357019.6 2309442.4 1936484.8 2523808.8 1430978.6 2579458.6 3281208.8 2756176.5 1478083.4 2149588.6 1906309.2 1892242.7 1893803 2135621.7 2869227.3 3262812.1 2725129.3 3556275.9 1193552.8 1489801.8 1113354.8 1470657.2 1512835.5 1259353 1582512.7 1951554.4 2366086.6 8250028.2 2447447.5 2090588.3 2505304 2767840.4 1611551.7 1414969.3 1521452.7 1609340.2 1991751.3 1596008.8 2258252.9 2562194.8 2156013.8 1953181.2 2334691.3 2052432.8 2359051.3 3606765.2 7138160.2 2469166.5 2431867.3 2312056 3854746.1 1648543.5 1550331.7 1500387.5 1662743.8 1371079.3 1338096.6 1993739.6 1666905.1 1663732.5 1783462.7 1273973.9 2559813.6 1636935 1153115.5 1428465.1 1598011.5 1502613.5 1606110.3 1004208.8 963085.1 1194010.9 1105304.8 0 3835060.1 1776053.2 5503569.1 3961523.6 3141415.6 0 1329727.8 1886499.3 1636278.5 0 3286138.9 4281545.2 3372503 6812033.2 1820906.3 2334859.6 2338397.7 2206485.9 1786196.7 3334505.4 4025508 1827981 100.8292_277.4 - - - - - 100.8292 277.4 4 100.8465_278 1378914.7 1646549 1804965.4 1851399.5 1762199.8 1780591.8 1859777 2251950 2795194 2209980.2 1638911.6 2259558.9 2276303 2598676.7 2547449.5 2421221.8 2344475.5 2491509.9 1507492.6 2155915.3 1942079.2 3355364.3 2875230.8 1964953.3 2821200.5 2412998.9 2216041.3 1751550.6 2810004.2 2865836.6 2080680.4 2200310.3 2820107.7 2644041.4 3713554.9 2565803.8 2207005.4 2776026 2736700.1 2492257.6 2399670.4 2513184.5 2755815.1 2835138.4 2728085.4 2909952.5 2451343.9 2836177.5 2744089.2 2755511.2 2809384.2 2440869.4 1961206.1 2210731.3 2893311.2 2232921.8 2423706.1 2723811 2768922.4 2385950.7 2997725.5 1851519.4 2861268.5 2556403.9 2477105 2823045.9 1318087.1 2064539.2 2339041.6 2441722.2 2797228.5 2794513 3138450.4 2647718.9 2545242.1 2514631.5 2354809.3 3069641.8 2321179.7 2598557.4 3155866.6 2235658.4 2974487.5 2218976.3 2062491.6 1735934.8 1520627.1 2127142 2385629.2 1623999.8 2822287.8 2469237.6 1691597.6 3125902 2628768.9 1762055.7 3076630.3 2082511.8 2231443.5 2335869.3 2462804.9 2080705.3 1937829.9 2360951.8 2457020.8 2402976.8 2612849.4 2655039.5 2002284.2 2495704.2 3100873.1 2103100.6 2208950.7 2544860 2133714.3 2228942.1 1976689.2 2295350.9 2377682 2864326.2 2767464.5 1820066.6 1900143.3 1764553.9 2112146.6 1606746.5 2754290 1873111 2221083.8 2288643.4 1956401.3 1850660.3 2223018.2 1935283 2014859.9 3821742.2 2953897.2 0 2553981.1 2327926.7 2823252.2 3184631.8 3626630.7 3014703.1 2523487.2 2549954.2 2873741.9 2943192.3 2786518.3 2076790.4 1952673.2 2106835 3213087.4 3190297.4 3722214.3 3243270.3 3028097.8 2830197.4 2926094.3 2714504.3 2623242.3 3105968.1 2533257.9 2629578.7 2361475 2687316.9 2814180.2 3788965 2825008.3 2249938.7 2333151.4 2185214.9 2291160.3 2133615.2 1918481.2 2476527.5 1853662.7 2455549.4 1906717.9 1852055.4 2049465.1 2482962.9 1889935.8 2160145.8 1638503.1 2689058.4 2612758.4 1784781.5 2308159.9 2183979.5 2290647.6 2483496.7 1779112.6 2694383.8 2331067.5 1908219.3 2171274.5 2462250.3 2022546.4 2653620.1 2075922 2134968.2 1449115.3 2283982.6 2452104.4 2082085.6 2333067.8 2594583.2 1466120.9 3161349.4 3066910.6 2543208.1 1988888.5 2676708.7 2728286.7 2419610.9 2871715.2 2072108 2217266.9 2709436.1 2566464 2658383.7 2214392.9 2552737 3216438.3 2323344 2948710.3 2666757.4 1878733 1555137.2 2891238.2 3657233.3 2829999.8 1742692.9 0 2285941.8 2854339.9 2352492.7 2775349.9 2342814.4 1975797.1 2448366.4 2101554.7 1802613.7 1831627.8 2206092.1 2480826.4 100.8465_278 - - - - - 100.8465 278 4 100.9534_278.1 9798173.8 10444100.1 10189736.5 10797612.5 11393577.1 13335181.4 12083450.8 12959665.2 13760206.8 13259984.8 12641443.3 12757131.1 13965157.9 13146038.7 14382480 13909176.2 13906764.3 13368537.9 15436417 14067467.5 14073571.2 14963838.7 14363951.1 14835109 16611776.8 13842650.1 14061127.6 16848533.7 17729555.1 14740695.9 16674026.3 15266332.3 15131110.2 15480819.2 20114622.4 15618585.1 17216350.3 17328791.3 16587184.1 15551519.1 17935609 16442743.4 17567162.4 16632831.7 16731896.1 17236570.9 16885443.8 16083607.7 16056332.1 16370144 16464834.4 12929917.5 10738922.6 10516995.1 16706279.8 15033174.1 15540437 16518465.7 16350965.5 14136087.7 15310613.5 16484951 14967641.9 16822944.8 14353410.5 16590870.4 14302290.7 16132563.1 15078737.8 16493939.5 17276274.7 15772817.3 16351444.9 15608098.1 13134980.5 13129394.9 15726514.3 16431397.6 16385134 17495015.8 18282720.1 15059461.8 18182317.9 14283698 13224404.6 12270246.1 14118680.4 13009730.1 20251732.1 13633495.3 18357858.6 15058350.2 16057844.2 15959069 15320686.2 14531628.2 15999896.1 10253040.3 11395465 11759377.7 12959384.5 11902752.7 11979504.6 16292645.6 15506342.4 14409290.9 14974629.3 14782492.2 14752507.2 15536164.8 16430129.4 16016923 14815794 15593759.4 14724400.9 15041299.5 15346577.8 16024107.8 15516598.7 15510737.9 17882667.8 15813700.7 14989585.3 13175378.8 15629812.4 15661003.9 16102407.8 16456559.5 17121441 16037968.1 15165032.9 15278278.3 15145858.5 15522312 16132583.3 20983044.9 17313508 0 15472802.4 13812777.9 15169274.9 14700881.4 16290045.3 15944802.8 16874241.6 14312014.6 14294924.5 13903425 12981431.7 10013247 7470934.6 9791153.8 18296889.1 17944339 15138061 16320842.8 17441856.9 16204949.7 16647801.5 16126174.2 15682171.6 15149230.4 15933987.5 16098056.2 16133843.1 13133921.1 16991508.7 16716427.3 15436926.2 16582922 14752073.9 14748369.6 15648224.7 11623433.6 13698877.4 16101227.4 13678733 16948350.2 13847570.1 13991092.7 14179772.9 15830389 15363081.8 15507476.7 14820143.3 16935870.5 17103836.4 15324926.4 14262651.4 14549567.1 16227521.2 17022113.5 13714371.7 13122068.1 16679152.5 15829496.8 15967650.7 16043280.8 10414648.1 14500085.5 11907136.1 12570699.1 15482125.3 14314783.7 15631831.8 16505303.4 14967885.2 16412698.4 16220064.8 17785609.5 16511656.1 14729585.2 14513901.7 16153227.5 15323578 15177658.9 12248581.5 15757495.6 16320652.6 16330709.4 13775773.2 14252393.6 13128102.4 13487811.6 14843990.9 14328741.2 16396831 14806399.7 16498144.1 15506461.5 15023953.5 15748016.9 16742328.8 14737544.4 5355321.8 13810121.7 19300670.2 15508230.9 15244589.5 15201060.8 17935223.1 15908136.9 16901240.7 11690599.4 11393593 14520869.2 16668439.5 100.9534_278.1 - - - - - 100.9534 278.1 4 100.9678_103.5 1224786.9 613710.7 729221.3 472684.1 700581.4 507954 527375.2 767709 510698.9 598954.1 659020.4 466551.3 248360.5 484083.7 697677.6 912459.5 842350 691325.3 345598.1 690736.1 527610.4 1037306.1 657194.6 387987.4 572520.6 383643 617296.5 455264.7 288729.8 591404.7 687103.5 749593.2 1049506 560712.7 815096.7 705077.6 847598.3 700744.7 204365.8 873218.2 959181.1 967362.8 620991.7 832527 478176.4 275941.8 841667.6 310289 593072.6 707926.1 771124 636194.2 417651.8 421558.9 366707.4 517770.6 699773.4 825950.7 374042.9 837850.7 967238 983342.6 1028126.5 502771 557208.4 781081.4 920905.9 596150.9 442323.9 514508.3 702557.8 266442.8 370688 579747.2 382208.2 608914.6 962732.2 773196.2 666536.2 710553.3 814291.1 430951.2 746306.6 758433.1 598756.2 496875.9 1176410 336995.8 866396.2 709252.3 437840.1 512053 537765 820173.5 598841.2 734731.5 1041983.3 559068.4 323947.7 562588.4 589737.5 543856.8 642861.3 791399.6 396171.4 504643.3 504404.3 627833 780338.7 606346.3 658523.7 439227 635405.5 796189.1 754292.8 635858.6 832138.7 613510.6 917506.1 649590.9 785189.8 509542.7 504748.2 573216.6 339362.8 410369.2 1289161.7 489912.3 1048311.6 670067.2 512148.4 702226.7 676247.1 445319.8 337100.6 573474 678448.3 1282629.8 658617.5 481861.6 763251.7 1056741.6 169568.7 286572.2 433149.6 497048.4 688678.1 701727.3 578373.3 795754.1 347896 637827.9 942092.3 620970 627254.8 724869 808417.6 476003.5 478396.4 465434.9 384787.5 509941.1 203619.9 700860.9 644488.7 985724.4 553740.4 751663.5 628939.2 273428.1 710364.1 486241.5 383191.6 609274.2 768615.1 759286.8 247413.2 619292.6 375849.5 569452.5 579901.8 1064290.5 450236.5 701985 602474.2 586850.8 1088072.3 531068.7 989800.6 678382.6 680684.6 666895.7 556970.2 743864.9 364294.7 591407.6 829073 1170247.8 1078152.9 532510.2 441766.8 530045 710201.5 615110.1 301368.3 502685.5 527812.3 980704 677793.6 747835.9 458897.9 645381.6 1491007.4 444088.5 737740.4 349045.7 839498 923092.4 573984.1 346165.5 876174.2 198942.5 676582.9 441499.6 713967.2 526007.9 919915.7 966349.3 773271.9 468726.5 379719.1 927988.6 437646.8 521399.9 712838.1 438425.4 656819.1 595843.4 901066.9 697461.7 562816.1 717750.3 777657.7 723714.8 800769.6 741186.6 530653.7 100.9678_103.5 C19359 Chloramine 2M-H Unique NA 100.9678 103.5 4 101.0244_287.8 6663436.1 5390185.8 5095929.5 4590414.3 4969075.2 3934736.2 4779273.4 4896195.5 4966995.9 7088256.3 5737639.4 5459761.8 7019166.4 6034313.1 7473245.6 6340491.8 6090191.4 8245572.2 8035942.2 7827817.9 9435752 7498581 5948668.2 8123091.9 7595483 7724083.8 8226341.6 6447943.3 8362600.4 8524411.8 8953087.8 10993181.3 12776524.9 12456464.1 9658143.2 13429792.5 8220085.3 11788266.9 9324424 10076048.3 9911149 12385070.4 8183182.1 11421090.3 12543545.7 10324047.5 2978634.7 8457936.4 8279083.4 13870464.4 6305927.5 6095939.5 5079992.9 7736108.9 6252394.1 6613238.5 8118048.6 3131200.4 4832818.9 8774385.3 8229776 5594987.4 5500403.9 7919207.6 8335385.9 10887603.1 9055155 9354358.9 11513392.3 10030619.2 7636167.1 12908914.3 9798990.9 3553453.8 11284664.8 3845681.3 6490114.1 9209319.5 13276744.7 13467754.5 9780741.2 7073674.6 6681700 6987606.8 10457491.4 10067030.3 9876625.9 9657985.6 6744590.3 11446739.6 9681846.5 12273065.6 4028334.9 11732000 7569455.8 6575411.9 11235897.1 4580136 7290047 3724404 5806902 6133277.6 6106713.3 7737028.4 4773606.5 10176738.6 7507307.6 9926339.1 12038252.9 8064869 7753370 6418746.7 5926879.1 9464340.1 8048067.4 6443987.5 11211693.3 8528666.3 12666388.9 11889343.8 8478404.5 1535294.4 8813805.4 3947093.6 10992609.8 12541552.3 11173626.9 8444719.4 7444619.1 5909463.2 8390871.8 12857085.5 11463219 9881602.8 6115524.9 7817466.6 8521808 8880712.9 4221857.1 13143216.7 9068698.7 12217752.5 9086567.9 7129316.4 4335649.4 10180613.4 11797583 6842707.5 1993093.3 10603974 4406499.3 6581082.6 9005726 8593924.1 13803451.9 8639579.9 9312578.2 3257139.2 8328986.1 9496880 9086569.8 5373903.1 8874000.9 8941875.9 7967482 11959957.4 8047035.5 4908875.1 8356823.8 8403116.8 8848938.1 8061304.9 8347370.9 9318857.6 5742042.4 7383975.5 9372866.1 9123506.3 7420757.5 6134730.7 5545368.4 9448458.6 9823121.2 12633748.8 11260189.1 9469126.8 9568287.6 9624528.6 9889342.5 11370111.6 5421920.8 6037481.3 14338905.1 69040 11101341 8742116.8 3861998 7491223 3028862.7 6996251.4 9209746.7 4867825.5 9647243.8 9325505 8037560.4 10119575.2 10172199.1 4968644.5 5724142.6 6035480.7 9002354.2 6171464.2 7808401.9 8033216.1 10680449.4 8725996.4 14722898.1 12743759.6 5766325.7 8741694.6 9981432.6 13731354 9271227.9 3297794.7 13166939.3 4683493.5 6697661.7 5329042.9 11141110.2 8620959.8 8540826.8 12751853.2 3395795.9 9465350.6 7724529 10749358.1 8221677.6 11631333 9551349.9 5527970.9 7891980.5 6329488.7 7558247.4 9375861.6 2135179.4 7766992.5 7323256.8 101.0244_287.8 C00109;C00164;C00232;C00349;C06002 2-Oxobutanoate;2-Ketobutyric acid;2-Oxobutyric acid;2-Oxobutyrate;2-Oxobutanoic acid;alpha-Ketobutyric acid;alpha-Ketobutyrate;Acetoacetate;3-Oxobutanoic acid;beta-Ketobutyric acid;Acetoacetic acid;Succinate semialdehyde;Succinic semialdehyde;4-Oxobutanoate;2-Methyl-3-oxopropanoate;3-Oxo-2-methylpropanoate;Methylmalonate semialdehyde;(S)-Methylmalonate semialdehyde M-H;M-H;M-H;M-H;M-H Multiple InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N;InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N;InChIKey=UIUJIQZEACWQSV-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-UHFFFAOYSA-N;InChIKey=VOKUMXABRRXHAR-VKHMYHEASA-N 101.0244 287.8 3;3;3;3;3 101.0608_291.5 3995997.1 1536324.4 3878292.5 2676550 3186052.5 1645524.9 1506380.5 1578063.8 1846723.6 2187884.6 3213447.5 1906277.8 1500852 1455056.2 1982509.7 1807125.6 3927730.8 3112051.6 2709735.8 2068059.9 1865239.3 2486586.9 1383555 2354086.9 1652120.4 3098530.6 1699567.6 1938908.7 1829010.6 2969079.5 1911450.8 1750491.7 2155913.4 1964788.9 781501.3 1178474.8 2079152.2 1500716.9 1351611.8 2131571.2 1268872.7 1916633.7 2117023.2 1695517.3 2269764.1 1303383.1 2494844 1234676.4 1211110.7 2346805.6 1986929.4 1114863.7 2120879.3 1580427 2215939.5 1594781.8 2432070.5 3276349.1 1111490.6 2736198 2150781.7 2765668.1 1929022.2 1419456.3 1866882.3 2765565.8 1454533.1 1278046.8 3141730.8 2903455.9 2550481.8 4441570.8 1990572.2 1301976.1 2280210 3349399.1 1527262.3 1510239.8 1818236.6 1757809.6 1513839 3417054.9 1735687.5 1472372.5 1440168.1 1753392.9 2213053.3 1278884.2 2343221 2433174 1515097.4 1667086 910553.4 1309924.9 2627307.4 2355223.4 2239317 1691210 1373278.5 1991445.7 2037878.4 2675063.3 3511270.1 1820421.1 2263597.1 2468521.7 2335805.3 1595452.5 1862447.2 1974544.2 2489028.4 2612146.2 1496833.4 1788659.5 2400695.8 1389396.5 1516302.5 1572038.9 1432733 1682152.1 1315477.1 1380511.7 3019207.3 2738516.4 1615522.3 1639944.1 1382302.1 1494625.8 3158535.3 1569025.4 1529785.2 2225625.5 1537476.4 1357934.9 1820814.3 1611851.6 1624899.2 0 1811050.4 1453543.1 1773730.9 2220230.8 1642817.7 1725687.2 1438250.7 1967114.9 1737591.2 1358111.3 2100991.8 2004705.3 1753091.1 2749493.5 1734973.7 1896669.9 1289873.9 1709654.5 1672131 1864877.6 1712405.3 1982542.3 1734545.6 2204654.2 1922720.2 1676429.4 2106323.5 4357940.6 951362.5 1096226.3 1846166.7 1933845.8 2098974.2 1740730.4 1667608.5 3624932.3 1705901.4 2309455.6 3030180.5 1701998 1056375.9 1567747.3 1974495.1 2186010.5 2417904.4 901619.3 677357.2 2656102.6 2256074 2106055.2 1543262.1 1022325.4 2290667.4 2234491.7 2849075.3 3347928.2 2144811.8 1803875 2479321.8 1570731.4 2749264.9 1500911.3 2085830.1 2494348.5 896530 967094.5 1860472.5 1567118.1 2357035 1723520.6 1752459.8 1553412.7 1529492.7 3231792.6 2764896.8 1971774.8 1693195.1 1805410.9 1558225.7 1759063.7 2144622.4 2762639.5 3105207.6 4188989.9 1756564.3 1987430.1 2808466.5 2612638.8 2723784.2 1559368.8 2925085.3 2046959.6 770755.9 1335138.8 1515858.1 2191866.6 1256495 1122657.3 1657926.3 1683160.7 1456213.7 1643416.3 1538394.3 3386529.2 1934131.2 3275109.4 1633279.3 1897918.5 1987695.6 101.0608_291.5 C00803;C08262;C18319 Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid;3-Methylbutanoic acid;Isovaleric acid;Isovalerate;2-Methylbutyrate;2-Methylbutyric acid M-H;M-H;M-H Multiple InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N;InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N;InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N 101.0608 291.5 3;3;3 101.0608_38.2 673257 987660.3 2355562.4 1758538.9 1583643.2 1477982.8 1371011.7 2225274 2244839.9 1390162.4 11730946.3 1517038.2 2220100.2 1620032.4 1640915.2 1928354 1378411.3 1337033.7 6878213.7 1065969.7 1515505 1527624 1379212.6 3458771.3 913483.6 3326326.1 1817303.3 2755703.8 2346871.3 14060954.3 1942716.4 2930370.7 4976787.5 1249478.6 2682016.8 5948172.3 4331399.9 1140900.5 1553841.7 2401402.4 1747476.8 1713208.9 1572933.4 986956.9 1299928.2 1948103 1523730.5 1787937.8 2068985.8 2099807.1 1819738.9 1249338.2 1454316 3209978.4 2842793.8 1428519.8 148857 2217173.5 2095842.1 1651881.9 3170156.3 10487042.8 1008388.3 3181973.8 3358743.7 1896481.9 1101130 2039372.6 2199433 3073453.9 12268141.4 2792264.4 1720262.9 616514.9 5149113.5 1432867.8 2196393.4 2137335 731383.8 1252364.6 3681471.1 1515457.1 3936554 1381380.8 2787849.2 1016727.1 2457572.5 2559945.5 3037422.1 445889 2783412.4 3985793.8 1452335.4 545159.8 2067918.4 419899.2 2195838.1 3280201.6 918978.9 1397984.9 1070374.4 628557.9 1401566.3 1949803.8 475408.7 227118.1 3281117.2 1684301.5 460373.2 2044021.6 1833562.7 3261389.8 2303666.2 1612395.8 11658690.9 1103693.2 7201449.5 7453912.7 2585521.5 1052467.5 1902451.4 9404166.9 2012252.6 3332456.4 2503534 2168334.3 2681744.5 1569495.3 4162807 1418155.7 1554185.2 4060795.2 3036895.5 4446254.1 1423344.8 4017475.4 3485176.7 2428665.6 786663.6 238495.2 2226036.4 2037524.6 2272326.5 857860.7 3957677.7 2287981 211425.8 721893.8 274204.7 525267.9 1034906.9 829816.7 1722084.3 9041720.7 1976024.6 2045605 1192518.8 1234123.2 1114005.2 1410306.6 2361621.6 3225387.5 3618574.9 1148173.9 11413979.2 2415598.6 1221954.8 1462625.5 11587967.7 1264123.1 1545218.4 1639658.4 2481119.7 645217.5 1099050.1 5988078.1 6561576.2 1861198.2 2657793.9 2206703.1 1951460.5 2270569.8 1067022.9 1095653.9 1407986.8 2152400.8 2657992.7 1557537.4 1991377.7 2553835.3 2351539.4 1258218.7 3470089.3 2155473 2079004.8 1786096.6 1299585.8 1278033 1456110.2 3130380.5 1662033 1526511.1 955498.8 1669915.9 2560349.5 1338253.1 2340997.6 1794790.3 1818299.8 4469717.5 1107468 1526568.9 1854476 1586626.8 1533206 1006291.7 2574712.7 2379048.2 1287946.3 2187712.4 1705854.6 2569776.1 2369123.4 4840984.1 1609933.2 3523660.2 16859603 1605866.7 1545784.7 2261662.5 1484207.6 2122160.7 1300686.6 1661464.8 2487306.2 1499635.3 1431558.1 3505424.5 7069413.9 1764528.5 2059226.8 3074199.9 2316278.9 1769157.1 3294107.7 1581227.5 888943 101.0608_38.2 C00803;C08262;C18319 Pentanoate;Valerate;Pentanoic acid;Valeric acid;Valerianic acid;n-Pentanoate;n-Valeric acid;3-Methylbutanoic acid;Isovaleric acid;Isovalerate;2-Methylbutyrate;2-Methylbutyric acid M-H;M-H;M-H Multiple InChIKey=NQPDZGIKBAWPEJ-UHFFFAOYSA-N;InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N;InChIKey=WLAMNBDJUVNPJU-UHFFFAOYSA-N 101.0608 38.2 3;3;3 101.1173_233.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2392750.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1247852.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899336.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074378.3 0 0 1754633.4 0 0 1375737.7 0 1577999.6 0 0 0 0 676492.6 0 2833359.4 0 0 1043572.6 0 1626442.7 1380507.7 661799.4 897202.8 0 0 2391554.1 67068.1 1346713.3 2132080.5 2919458.9 2875231.6 0 656706.8 0 1683302.5 1178412.2 975580.6 0 677546.9 895443.8 660605.8 0 0 791306.6 1002548.5 0 0 1681836.2 0 0 723121 1802355.6 923596.2 1724279.1 691920.1 0 1959714.9 1273238.8 630671.8 926728.9 747539.2 2372069.5 0 0 2066178.6 1540847.3 1552525.5 595195.5 650925.7 998120.5 1079347.6 1741002.2 2262767.9 2873809.8 792525.4 918186.6 1467308.6 851505.5 1429774.8 829799.9 866411.8 729924.4 572980.9 905442.8 703989 1325322.5 1529573 675167.9 2103336.6 2065838.1 596762.4 1346794.2 1183383.8 4192471.2 1140808.8 0 1855581.4 2306748.1 1542648 2607920.9 606359 898785.7 880737.1 1893796.6 954008.5 683022.8 2063278.3 0 1664492.3 841714.9 1424971.9 870631.2 1987761 0 1451753.3 1729357.6 1180665.8 2971521.4 592605.4 1107306.7 1277628.6 1301554.5 995021.9 935094.1 961522.8 1172580.3 101.1173_233.9 - - - - - 101.1173 233.9 4 101.2692_239 979974.1 700137.3 949887.3 885075.9 415122 536822.3 307189.5 949802.5 803848.6 790398.4 708440.9 833077.9 775800.1 760805.8 733552 1218449.8 1010111.7 885614.6 1269070 1337514.3 775078.6 554221.1 130878.3 852729.6 1092102.2 2356204.2 2351213.3 763330.3 399442.5 394867 539513.2 977946.4 743961.4 214306.3 1059062 281814.8 4288129.3 374769.4 243929.8 471776.7 51111.3 1151378.5 0 392852.7 1806174.2 923716.9 65662.2 70788.4 874900.4 759923 678619.5 1266558.1 310612.9 1166283.7 105274 1932139.4 368434.1 0 0 841238.5 87131.3 0 993709.5 459400.7 623383.4 0 82058.7 0 0 0 0 0 0 0 1880282.3 1542827.8 942976.6 0 0 0 0 0 0 0 0 272575.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2636317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623446.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101.2692_239 - - - - - 101.2692 239 4 101.467_59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112254.9 0 0 0 0 0 164603.6 0 76168.9 0 0 0 229239.9 94483.3 0 103321.5 0 0 0 0 0 0 0 421988.2 0 123600.1 0 0 0 0 0 235586.5 0 0 0 0 0 0 0 435347.5 0 0 0 0 0 0 84376.7 0 6537.7 61472.3 469774.3 0 0 0 0 220541.2 0 0 0 0 0 0 310201.5 0 0 0 0 0 0 0 17394.8 0 0 0 0 262585.6 0 19206.7 422899.9 0 102264.8 0 0 0 0 0 0 0 96231.5 232221 302993.9 0 0 0 0 0 308714.5 0 34536.5 0 0 0 0 75633.8 0 141847.2 0 0 0 0 0 103772.8 268369.6 289427.7 154255.3 193085.4 83324.8 0 281895 0 32662.6 62009.4 0 122205.2 0 44779.3 0 84079.3 0 661015.3 0 0 0 0 0 0 0 408514.2 0 0 206457.1 28444.9 104490.3 104362.3 0 0 0 0 0 0 0 0 0 59417.1 73669.6 0 63300.5 756704 0 0 0 0 0 0 0 0 0 0 0 111859.5 58750.9 44929.4 27568.6 0 0 60122.8 116418.9 558740.6 37653.7 0 34188.4 0 1097563.6 0 0 0 0 0 61295.6 251869.3 0 339080.7 0 273625.4 0 0 0 852818.2 65887.3 0 0 247178.2 192649.7 0 0 497672.4 0 0 0 0 0 20092.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70356.2 0 0 0 160355.6 101.467_59 - - - - - 101.467 59 4 101.9809_123.5 1593127.6 658340.4 418998.4 1081686.8 2532270.2 1845130.1 2738511.2 1000683.2 1221272.6 1897681.9 401028.5 2006903.1 3186490.9 3079192.4 2919890.3 2988628.2 2244397.8 2825025.9 1913896.5 3050242.6 3102051.3 2861322.7 3030308.6 1835795.1 2878079.7 1504346.1 803961.4 1617850.5 2734773.4 440161.3 3015805.3 1890198.7 1856970.5 3141011.1 2285563.5 2001572.5 2039329.9 1178953.1 2401573.9 1346341.3 576081.9 1388096.3 928707.6 1003905.4 1013294.2 1156950.2 768149.2 1376735 491918.1 581655.7 651162.6 543521.1 344485.5 780196.3 1348934.9 2410821.2 2543424.9 2615168.4 850484.1 1163286.4 2503601.4 699004.8 1580274.5 1066900.6 1451785.9 2229368.2 2341740.8 2537819.2 2469687.1 1559589.5 121714.7 1984586.7 2645524 2406378.6 563468.9 0 1292552.9 2035997.8 1657555.8 2231349.4 2064288.1 2001860 1836041.1 2729364 2237221.6 1600566.6 1709128.3 2760548.8 733018.3 2712655.5 1642285.7 2511603.2 869376 1708356.6 1906829.5 2368259.4 2526476.6 0 485466.1 1063486.7 879246.8 173027.9 348828.6 2099001.2 991306.6 1095170.9 1377837.1 1567674.1 2514119.7 2027669.5 2050792.8 1414117.2 2044882.1 1734377.8 1931774.7 443434.6 1429221.8 2250533 1891448.1 2761645.9 2478605.6 1698907.1 1891693.7 222327.6 2456501.9 1939010.7 2282468.2 462819.1 1824827.2 2561074.6 2786727.4 1776324.4 1752096.6 1222714.9 2753435.1 1286547.4 669611.1 3052273.7 1967955.7 1744744.4 1995240.1 2577111.5 2385006.2 151324.4 2960411.9 1561728.4 48129.5 139301.2 824905.6 1365520.4 347876.3 515539 1265344.4 2875220.7 578414.5 2230943 2027845.8 958975.6 1386139.4 1953107.2 1843017.7 609225.5 2001353.6 1957986.7 1561986.6 1280022 2062517.5 1838078 1758592.5 2077991.5 1316234 1173086.5 2806200.8 307155.3 463887.5 2462249.3 796301.5 2718577.1 1043694.6 2686510.4 2708691.9 837741.7 2208042.8 1967088.9 1890262.3 1357724.1 1798880.8 720705.8 2822997.8 2486879 2296536.2 2170368.9 887923.4 3253182.7 2994066.1 3300299.7 245596.1 72053.5 1681388.5 2075948.7 516561.8 808881.2 3740580.2 3523565.2 3540012.7 3542338.5 2295450.7 1319467 2009631.9 1232425.5 1497945.6 1525814.9 1245917.2 1471930 871688.9 1025008.1 2101893.2 1654150.3 2521742.5 2206163.5 2248753.3 2296497.5 765414.8 430868 2060670.4 1047338.4 1874019.9 708484.3 2462651.5 2244402 2045852.2 1614801.1 1626909.9 1431935 790399.6 1864823.8 2412202.2 419524.1 1238006.5 2341778.9 1127439.7 1184957.5 1731297.3 610289.3 477909.8 1249263.3 1092144.3 101.9809_123.5 - - - - - 101.9809 123.5 4 102.0278_137 404542.8 455955.9 524758 538471.5 325335.8 374186 259113.6 321801.3 422830.1 353131.2 346577.8 266646.4 280746.6 404122.3 453056.3 488465.6 405304.3 550758 400151.9 251700.9 271656.2 527946 477689.7 361922.8 606243.1 896579.2 840250.7 799063.9 673206.3 319625.6 444664.7 1032510.3 461475 631244 553275.1 796073.2 655549.9 654202.8 732418.5 534817.7 396036.1 372142.9 465955.5 812447.1 700469.3 721606.2 938879.1 630447.5 792971.6 721746.9 676634.6 307166.2 766197.7 673669.8 457961.9 549733.5 410660.6 406170.1 716330.6 509765.7 299718.4 506196.9 335752.7 303066.5 435188 332569.4 353333.3 247403.6 350837.8 790728.5 721190.7 519880.4 297725.7 773645.5 414338 911684.3 686426 573579.9 879465.8 613530.8 557874 763328.4 697955.5 835538.8 292669.3 1003126.5 437422.1 402412.2 286332.8 687558.3 811357 685319.3 418504 300695.4 568814.9 601579 656625.2 619696.2 775147.1 366803.2 577736.2 545287.8 302478.3 452879.6 297392.9 397406.4 319903.9 575722.7 327854.3 654445.5 517723.8 630517.1 750779.2 327946.8 761781.7 528329.4 643685.1 709534.7 735472.2 657580.9 228291.3 382503.4 264701.3 979593.7 665012.5 398818.2 711610.1 324943.1 645656.3 490037 587803.6 418036.9 415699.3 368589.4 382623.4 568249.7 279368.8 715881.8 671982.1 588423.2 510978 712607.2 589868.9 440889 637560.7 609552.3 950735.9 1183656.9 768166 411643.5 758391.7 496042.1 445020.3 140980.8 831995.4 549685.7 576144.8 463784.9 351313.2 357854 534454 365235.5 586991.8 798967.5 321319.6 788309.2 310892.8 585166 746319.7 262690.3 351832.5 543103.9 346044.8 1131257.4 828806.5 548107.2 528489.5 777125.7 409994.7 545559.9 658501 537245.2 761064.1 588695 317211.7 690275.4 437404.9 677363.9 346371.2 583410.6 444701.7 382710.8 851019 557260 263406.9 481881.1 903872.4 418247.2 775063.8 757411.5 517055.1 686417.2 621317.9 393925.8 317194.4 734518.4 522617.1 544952 390564.5 567031.7 289864 399218.7 282918.3 656401.3 529243.9 872560.1 796501 353703.3 332241.4 656510 248859.7 282502.1 1023070.2 850054.2 514543.8 606353.7 871315.8 297716.9 657026.4 383039.9 496235.7 620607.3 575867.1 408916.5 541100.9 382675.1 898993.9 687500.9 160195.6 279426.7 683072.7 290026.4 689918.2 725574.5 642188.3 555118.1 709273.1 102.0278_137 - - - - - 102.0278 137 4 102.0561_160.1 189570.6 462999.7 317889.7 229041.6 480077.1 421409 246626.8 453314.7 455630.4 486845.8 295653.2 477952.4 296945.1 296920 243670.1 355562.1 348923.5 277016.3 485468.5 533637.8 442228.3 430190 461740.8 373113.8 302775.4 513803.8 236605.1 316759.5 618023.6 492410.9 288556.1 539327.3 490310.3 349893.4 645953.4 434822.8 426659.1 553425.8 307895.4 377868.3 466703.4 622600.1 341220.2 574115 702671.4 719933.3 469254.1 428352.8 515540.2 508909.1 399702.1 520977.3 377161.2 331868.4 302076.9 511210.4 356403.6 320025.2 448067.3 370547.5 430528.9 710157.5 488430.7 407300.9 179265.8 383283.6 541891.3 525214.4 241491.4 483042 659123.3 517375.3 718279.7 287902.3 342180.6 281527.8 430102 333236.6 349219.1 599039.9 633864.2 548386.6 330156.9 427746.3 307769.6 432983.1 547799.9 468390 218533.7 425911.8 363352.6 637259.3 547573.9 398682.9 482184.3 165489.2 403148.8 413509.3 265881.7 513899.4 297767.7 206036.3 305208.8 388527.6 634018.4 619017.2 235437.8 562633.8 452090.9 541682.9 263418 545536.4 474673.7 355989.2 620450.3 569778.8 281083.2 462535.6 680699.5 279798.8 602642.8 285064.3 342685.3 225220.2 340080.6 297515 427514.6 508409.9 405754.8 461116.4 291304 431782.5 290681.6 460096.5 367263.4 533612.9 446776.9 535323.8 451024.6 458382 341120.6 470938.4 429150.8 576308.9 433105.7 251424.4 244999.5 680474.5 546157.8 572335.4 362468.2 274784.6 300194.7 570728.7 358560.7 514617.2 414935.9 566526.7 219818.5 316022.8 365772.8 397186.7 359065.6 356052 549601.5 662374.1 610723.9 357240.2 362554.7 453330.7 301193.6 682878 213898.9 370787.1 239735.3 419552.4 302012.6 427411.5 444588.4 295758.4 487408.7 665227.7 726236.2 406527.7 560580.3 487571.2 647353.5 289713.6 242889.3 364125.1 534586.2 510076.2 374726 351907.8 508514.8 572426.2 414512.1 266437 385950.1 291132.9 255205.8 421865 700269.8 577331.5 533680.4 468326.4 340139.4 287849.3 549640.7 475152.4 505543 212167.2 506553.9 170734.9 503725.8 547183.6 285814.2 394094.1 498814.3 360267.2 393244.1 320872.1 214395.5 496351.8 498356.5 422934.1 653277.3 457038.9 688129 447216.6 704156.5 289024.2 575622.5 488115.8 271982.5 356294.9 585017.7 375044.7 470393.2 340075.5 476085.3 540361.8 425455.4 366718.9 268939.2 400624.4 305275.3 102.0561_160.1 C00334;C01026;C01205;C02261;C02356;C02721;C03284;C03665;C05145;C11109;C11735;C19514 4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;GABA;NN-Dimethylglycine;Dimethylglycine;(R)-3-Amino-2-methylpropanoate;(R)-3-Aminoisobutyrate;D-3-Aminoisobutanoate;(R)-beta-Aminoisobutyrate;D-2-Aminobutyrate;D-2-Aminobutyric acid;D-2-Aminobutanoic acid;(R)-2-Aminobutanoic acid;(S)-2-Aminobutanoate;(S)-2-Aminobutanoic acid;(S)-2-Aminobutyric acid;N-Methyl-L-alanine;L-3-Aminoisobutanoate;(S)-3-Aminoisobutyrate;L-3-Aminoisobutyrate;(S)-3-Aminoisobutanoate;(S)-3-Amino-2-methylpropanoate;(S)-beta-Aminoisobutyrate;2-Amino-2-methylpropanoate;2-Aminoisobutyric acid;3-Aminoisobutyric acid;3-Aminoisobutanoate;3-Amino-2-methylpropanoate;HBA;N-Ethylglycine;n-Propyl carbamate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N;InChIKey=QWCKQJZIFLGMSD-VKHMYHEASA-N;NA;InChIKey=QCHPKSFMDHPSNR-VKHMYHEASA-N;InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N;InChIKey=QCHPKSFMDHPSNR-UHFFFAOYSA-N;NA;InChIKey=YPIGGYHFMKJNKV-UHFFFAOYSA-N;NA 102.0561 160.1 3;3;3;3;3;3;3;3;3;3;3;3 102.4289_278.4 2335680.5 2336135.1 2223463.3 2284127.6 2408455.4 2914865.2 2653967 2916098.4 3154682.8 3099750.9 3141173.3 3144844.6 3232620.4 3251678.4 3537420.2 3481203.8 3367936.5 3228024.7 3542120.2 3456701 3575970.6 3691959.2 3630724.5 3654545.3 3741863.9 3081080.5 2980655.1 4035203.9 3962218.4 3691288.1 3829265.1 3406470.9 3583700.3 3555652.2 4369081.2 3783237.1 3894266.8 4080211.7 3716644.4 3552246.4 3943671.5 3563862.5 3784598.1 3712746.9 3796576.4 4044325.6 3595081.3 3388086.8 3278563.4 3284758.4 3530325.3 3000888.1 2683633.5 2487833.8 3889836.7 3548226.5 3532770 3777193.9 3668969 3226392.1 3323636.8 3878149.7 3452168.8 4156530.5 3435783.6 3825603.6 3239993.2 3441088.7 3370111.8 3563506 3789480 3626186.9 3745380.9 3534958.4 2816576.6 2795064.5 3877295 3608777.3 3583737.8 3804069.4 3820386.1 3138720.3 4026143.1 3295174.8 2933061.3 3055794.9 3253982.3 3227880.6 4337539.8 3261905.6 4391459.6 3658881.4 3753347.9 3879828.8 3512314.2 3293765.6 3562088 2323500.7 2409863.7 2392638.6 2872726.6 2419533 2471417 3622688.6 3387267.2 3221171.6 3497352.3 3429547.7 3324693.5 3433188 3534201.5 3466044.9 3331900.6 3544305.6 3312882.3 3075924.4 3418191.1 3721573.5 3373046.3 3154616.2 4053586.3 3262815.2 3487971.2 2616247.1 3271988.8 3310535.9 3586863.6 3594849.5 3778248.1 3650933.4 3372511.4 3246194.9 3060848.8 3367241.2 3421688.8 5647252 4046920.5 0 3624885.9 3001951.6 3531992.1 3279422.7 3923472.3 3698226.5 4066875 3453625.5 3045625.1 3265856 2898341.3 2533881.3 2060042.4 2473499.6 3602955.5 3747222.2 4967024.7 3820280.8 3555881.5 3490688.1 4029882.2 3465252.6 3337757.1 3251665.9 3500671.9 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28403536.8 28532920.7 29956031.2 28718156.6 32271381.9 26806868 29419344 32819714.6 28068431.7 29376430.7 31885781.3 30713826.1 33669837.3 34669196.4 29276540.7 29268554.1 37354126.7 34518528.4 30905259.4 34595624.4 32127272.4 31590627.1 32438645.2 42941610.6 35211502.3 37675351.9 37388951.4 35295658.6 32267855.6 36665797.2 33998408.7 33732335.9 31501628.7 33954558.9 33814767.1 32209471.4 32702608.1 31692912.1 32173120 32332867.9 28764852.1 23303918.9 23801058.3 34161852.8 33702308.6 31245257 32702752.1 32770331.6 30523621.6 30788042.2 36802829.8 30887524.3 35475058.8 29826471.4 33476214.7 30250776.7 39050670.3 30477276.4 31343546.4 39266782.5 30483175.1 32151962.1 31935006.4 26741288.9 26331565.7 31069118.4 35098446.4 30928669.4 34165539 36714528 29256609.6 34097795.3 27978457 28821825 26942718.3 28814453.8 26611962.5 36935578.9 31579045.3 37010207.4 33922343.3 31229468.8 35965394.3 32503279.2 28848899.9 34297319 22344730.6 21617720.6 21844667.1 27989826.7 24192408 24276945.8 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4574103 3786102.4 9911913.5 3719688.2 4374877.9 3840823.4 4148739.9 5851859.4 5523367.2 1467610 1439690.1 5354807.8 5627726.4 2927650.3 2422052.6 2877372.1 4445475.4 4235014.3 3036738.1 3960284.6 3431315.2 3727453.6 3610426.4 4871471.9 2163787 4522655.1 5541465.8 2096928.3 2356076.4 3633757.2 4995229.2 8587862.9 3930296.8 1023095.6 3286968.7 2987142.6 2169448.3 2518805.2 4542172.7 3183253.1 5790966.7 1862506.8 1810093.2 4679087.9 3522908.4 2462815.6 4049129.4 7689762.8 4995629.6 3884114.4 7461461.7 3508082.8 4877249.4 6389696.7 4398831.9 8028544.8 4606415.5 3957005.8 3636324.6 3711789.5 6669119.2 1472143.8 3485317.4 4396489.8 3717569.8 4624536.9 7741078.8 1447076.3 1489975 4852702.4 4515672 2827281.1 818048.1 3945882.9 4796876.5 8653228.6 6065894.3 3401347.2 5315307.5 5253936.1 4115863.8 2524244.8 4474719.4 986027.4 1153078.2 2891408.3 1597319.1 2934540.4 5119585.8 2562883.9 2816513.8 4112234.3 3836197.9 8136927.5 3544885.8 5749795.6 5951133.8 3969647.7 3158031.7 11921881.1 4610634.1 6069146.7 2226890.1 2350566.8 3456742.7 5373445.7 4484588.1 3621965.7 1818671.9 2435934.5 2643121.9 2999977.3 4049743.9 1890228.3 3362579.2 6699459.9 5126405.2 4567952.1 6341275.6 4304970.8 6175956.6 6155623.4 4820794.3 5121036.2 2645484.8 4476121.3 3566173.6 6788230.5 3373595.8 3833303.8 3822292.4 1295857.9 1802318.2 1522370.7 2570107.6 3734860.4 3212297.8 2188594 4974149.2 1583636.3 6509946.2 3441335.7 5410726.9 2812725.1 3043811.5 4638934.8 5700511 3655198.5 3256074.3 8328711.9 2928168 1956546.7 6415019.9 2794892.5 8876709.7 3430583.7 2965930.6 1835458.6 2063195.9 4358475.4 5678019.2 3162039.2 3996664.4 3653312.2 2205946.2 2558611.7 3515038.8 4626152.5 6405539.7 1420072.2 2749283.9 3820572.8 4497836.9 8795029.8 6875229.9 3119647.1 2408739.3 8305459.4 2828736.6 2891032.7 4228900.9 4364821.2 102.9634_23.9 - - - - - 102.9634 23.9 4 102.976_23.2 8569547.3 5862381.1 7373192.1 7494629.5 8644635.1 8684603.7 9263688.8 8394349.6 8833434.2 8105444.9 8920898.6 9593620.9 8883577.1 8099734.4 8742572.2 8993636.4 8824834 7946329.6 8263082.9 8799084.5 9853318.9 8291727.3 8157985.2 9362836.1 8920792.2 6535820.8 6459910.9 7816087.5 8821025.5 9127072.7 8020880 8123367.4 8964998.9 7780545.9 5019300.3 8413074.4 8101682.5 8899446.2 8176162.9 8336557.1 8860219.5 8623110.4 8985910.3 7866322.4 8017674.8 8820919.1 8126697.5 7727763.3 7112450.5 6064142 4872170 5237623.7 6486935.5 6038757.1 8287152 9281512.3 8619478.2 8820642.9 8442107.1 8193692.5 8715433.8 8413115.3 8741503.5 7572525.2 8855722.5 8569033.5 8124824.4 8408946.8 9215018.2 8184577.9 8224731.7 8583142.1 8582413.2 8929828.4 6365013.6 6530758.9 8775814.1 9263307.6 9211426 8766355.5 9338913.6 9280404.8 8410392.4 9407777.6 8373878.2 7930976.2 8849902.1 8729279.1 8057404.2 7546307 8941169 7997631.6 7354116.1 9388747.8 8256988.5 8586670.1 8514878.6 6625200.6 6969960.3 4834205.4 6729297.3 7134744.2 7365678.4 8425707 8327873.2 8488328.2 8551632.8 8640004.3 8722416 8630951.3 8935848.8 8420735.1 8810771.6 8644303.7 8382257.1 8373354.7 8976770.2 8479658.2 8015501.6 8178849.4 8430528.9 8919105 8231250.1 7492675.4 8480657.3 8415945.6 6694565.2 8371766.5 8419199.9 8055101.8 8394238 8090686.3 8537165.2 8168856.3 8248760.3 8018631.5 7976177.2 4611793.9 8178595 8903892.7 8808893.6 9108862.7 8635744.7 8938925 9112780.7 10288113.4 8686393.9 9080164.3 7793046.9 5941646.5 7437449.8 6389527.5 8723055.2 8608080 6204418.3 8438099.1 9171243.5 8353669.9 8061802.4 9462160 7869396.4 8478951.8 9133524.2 9430879.6 9328194.4 5826283.2 8642839.5 8344950.1 9121175.8 8967237.6 8433814.2 9323527.5 8610704.2 7561490.7 6181429.3 9022984.7 8663631.6 8319436.4 8619222.3 9072995.1 9212508.7 7870752.1 8384552.3 8663100.7 7830396.5 8660524 8471572.3 8162443.8 8862483.4 9595747.4 8347285.7 8837229.4 7553082.4 8208770.4 8997041.8 8303539.5 8299398.5 4719809.6 5813182.1 5738263.7 7547616 6991360.7 9254425.6 8445993.2 8897409.2 8648166.1 8714061.3 9589125.5 8982955.3 8865720.1 9058268.5 8614312.4 9178233.5 9109874.8 8739639.1 8929364.2 8704306.8 8486923.1 8965531.7 9165400.8 8523694.5 9001002.6 7832699.2 7244003.5 9209352.6 8890428.1 9045077.7 8687044.3 8620554.8 8766375.7 8145113.4 7362603.6 8311070.5 8499144.2 3262084.3 8455483.9 7540457 7901688.1 8335413 8628148.4 8235955 7655982.9 7831967 6763054.4 6869324.2 6110705.3 8186231.1 102.976_23.2 - - - - - 102.976 23.2 4 103.0037_169.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5548420.2 0 6352445.2 0 0 0 0 4247566.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12320501.2 0 5745927.2 609451.8 0 31734172.7 8790649.1 8373365.6 10393829.3 9708089.3 8521369.2 7010992.7 9665050.7 8056301.4 9784129.6 3648143.7 10856201 8426052.9 8033831.9 7033161.2 8994846 10893154.1 3755529.5 7280707.7 9048271.3 9554106 33867753.9 30477597.1 6497482.2 9711103.5 8584081 8085419.3 8411777.6 10734197.9 7782632.4 6996605.6 5221010.3 6859466.1 5748981.5 4389245.8 7444262.8 5139794.2 4548045.4 5712130 3398741.3 6052976.1 6287634.8 8423570.2 7213085.1 30879175.5 27931794.8 7161359.2 7712059.8 32927437.1 35151993.6 9441696.7 7125956 7569806 10689595.6 9387470.3 7868028 9115487.6 10680818 10131280.1 10964047.1 9102459.6 8744010.6 11037326.7 7724077.2 5961259.6 8122935.1 6352213.2 5981295.5 9332941.9 6146070.5 40285976 10783734.8 7162269.2 6251231.5 5536225.4 5215591.3 3037613.5 6833586.1 5565323.7 7441858.4 8033354.8 6301686.4 6918533.2 8415820.5 2516244.2 6865110.9 7858462.8 9930740.3 11244666.2 8438248.6 5900889.2 2507755.3 5353726.3 13346071.2 11739761.6 2720285.7 2945044.6 18781451.7 0 0 0 5845602.1 645011.4 5027282 2932670.7 1728989.9 8290490.6 3702317.7 10158677.6 5174411.4 5275675.3 0 19457253 10066016.4 9864509 6268481.8 3968484.8 10316818.4 17449881.1 9401636.5 16318960.6 8965389 4737174.6 14789524.8 16660649.6 13257066.9 12568617.4 16409110.8 13429219.9 8236749.1 4113922.5 9136156.1 9005014.1 1934440 8185542.6 15069247.8 895309.5 10719076.7 4343747.2 0 11940389 15461526.1 13316761.8 18061434.9 13757199 0 6871160.5 6234382.8 24128420.2 7980905.3 9198450.2 9251672.6 4490869.4 0 14676278.7 5134185.7 12759987.9 14687852.7 2951148.7 3356374.6 3480616.5 14519135.1 0 0 0 0 12030243.2 10347968.9 14846237.7 26396491.4 7406034.4 8099123.7 5807077.6 6097626.8 12414360.7 4202599 2909124.6 2900938.7 3310591.8 4690329.7 11091526.7 3204196.2 0 4331404.2 3198207.9 6236139.8 7264265.2 7551954.2 2656096 2619649.8 22776704.1 26410418.6 5746393.7 3615653.9 103.0037_169.6 C00168;C00383;C01146 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde M-H;M-H;M-H Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N 103.0037 169.6 3;3;3 103.0222_177.6 874843.5 449218.6 419303.1 522222.7 822000.3 467013.2 869598 517290.6 982667.4 0 822114.8 707213.7 620483.2 412468.4 764539.3 622622.4 451224 763334.9 0 382352.2 674585.1 655734.4 627384.1 759903.1 838514.7 634213.9 764019.2 432844.1 1007604.8 878926.8 952169.5 869666.2 720121.7 696623.2 981840.7 1038518.3 737184.6 793675 964881.3 1023468.7 850297.3 770243.2 795662.4 723197.6 0 631457 697377.8 769059.4 687591.6 796536.9 826145.9 600907.9 833628.7 882817.4 547085.7 623338.5 679366.9 619975.5 909522 455774.1 696751.3 772430.3 657515 636052.2 638562.6 708613.4 839903.9 682679.1 862554.3 845716.2 228849.2 634708.8 777155.4 720534.2 987041.8 1051945.3 843905.9 964854 1168266.4 623152.2 895388.4 740429.5 818669.1 502520 1197121.7 722501.9 893207.5 810730.3 722317.2 613739.1 586442.6 496382 602337.9 610758.6 891595 694171.4 505857.4 1125326.6 919755.3 832490.7 1213695.7 929929.4 1251930.2 956377.1 809067.8 430784.7 691087.3 849326.3 818447.2 698813.3 706000.8 589026 954566.1 922614.3 897423.9 681316.4 763576.2 894903.8 535091.2 938168.9 771463.8 626955.4 551974.2 866783.1 602698.1 797765.4 826198.5 697953.5 653485.4 548489.4 732065 853322.5 640955.8 411681.8 783056.3 776909.6 546437.6 727113.1 593046.1 839737.7 502571.7 328450.7 739057.5 721462.7 665602.7 516477.8 754110.1 881046.1 852292.3 844984.1 1041944.3 541895.3 1047254.5 1186234.2 736998.3 622139.1 606712.1 855964.7 1010543.1 402107 767063.5 542335 550624.9 521667.1 770131 1021488.1 986556.9 549508.3 857659.6 397219.3 373885.2 587179.8 777389.8 838993 812880.2 692485.7 847538.8 878958.2 821543.5 873193.4 833965.7 915955.9 792752.8 608372.2 928038.8 542768.7 655651 747368.7 855193.7 857365 754355 886288.3 361036.4 693152.2 504912.9 695097 686443.1 741707.5 932196.1 848825.1 924423.8 927855.5 844010.9 745842.6 816420.6 276525.7 700460.4 877719.9 649096.6 769417.6 480420.6 829147.2 930155.2 705026.4 632816 985447.5 711686 573548.1 758231.5 570350.3 707623.1 619752.5 884567.2 943449.2 993554.7 664805.9 952852.8 374914.2 396392.6 461157.3 592231 868856.2 816899 1016626.2 836140.6 555641.7 457106.9 628072.9 903679.7 773097.9 899100.4 588386.4 950621.2 578934.7 936681.7 877361 1033545.6 103.0222_177.6 - - - - - 103.0222 177.6 4 103.0401_28 117146750.2 86014109.4 88865273.9 88456073.8 142436859.6 103009773 99365015.5 131259906.6 195610160.5 552384836.6 180792984.6 131162038.2 146715390.2 113591704.3 141142249.4 113198264.9 124619501.8 150955869.3 348562040.8 125316706 312900605.7 127850475.1 94224589.3 127103718.3 102954536 87167155.9 86674719.8 314149847.9 120429835 175520948.7 131919914.9 135855424.1 115797641.6 333119339.1 90991138.6 113432554 108738006.5 90217102.3 123576908.3 160321938 90164917.6 124260126 121688206.3 126866923.7 546873943.5 114710784.7 110778022.1 114061742 85953078.9 83350889.8 81193846 50206759.3 71885372.3 62726727.9 239623368.3 95325368.9 234660566.5 165223437.6 186255393.1 148143706.6 104686456.1 370285977.2 95926391.1 219218710.4 120814546.7 287437795.6 74625499.1 173968191.6 268813684 403335901.8 294265533.9 157656538.5 172841283.7 207689978.1 44360743.6 51426527.1 116677962 228649755.1 47079361.1 224426804.2 102915858.8 184468422.9 158791180.7 128468118.3 219488322.2 39818700.8 235271733.8 129646912.6 96966129.9 187766763.5 93334439.8 86644107.1 67354996.3 178034792.7 134405877.4 26530880.5 187775688.5 30774699.5 21319977.3 25656100.7 65046957.8 56653364 56888005.6 118723572.8 195942282 121306317.2 309239194.5 73444661.3 117469496.2 205559848.2 200742201.8 136312982 215576514.5 105803426.5 548436291.5 212499632.6 148590988.7 131897599.6 136306164.6 83482872.5 58735097.7 122555519.7 122526064.7 61264640.1 373132794.1 195453581 81302260.7 99749939.3 282547412.1 134137804.7 87482683 264821520.4 126155427.6 133694495.1 76138855.4 150198801.5 234178461.5 112097598.2 75222811.5 107785697.4 125123898.1 290744638 64559652.3 82936418 150117684.1 231960069.5 111198862.6 120290237.3 92209620.7 47572931.8 59155609.2 26628329.1 160230584.8 123976498.9 265734318.9 98807185.7 49233796.9 113045598.7 96176730.1 76046080.2 109617526.8 134408725.3 146020565.2 226873396 186943258.6 445090809.5 159148082.2 72144662 60695444.5 65648265.9 198561466.8 124610519.3 145088199 70376502.3 39547992.2 183211475.8 207249263.5 114467260.5 457623779.5 112276018.1 56266738.9 270709368 73953148.2 250714334.4 162772090.7 116991380 229422642.8 144108211.8 417107785.3 160119631.4 102082482.3 124675240.6 145462499.5 170114966.9 255497937.8 127993442.5 91659170.3 66635588.9 55749380.5 56965382.4 56572866.5 58267442.4 191798169.4 137670861.2 200112586.4 160886203 169757546.8 194581846.7 230395877 40820181.2 93772871.9 102822254.7 188382715.7 121746428.7 116580231.7 132735316.9 333604165.9 293672418.6 121529350.9 206570353.4 291822949.6 199780372.5 64885384.2 65259090.1 161293974.6 185039529.9 473704854.3 127692213.9 196731347.1 138546803.5 405594649.3 111238855.6 109299263.1 109548427.9 46094384 131831287.7 71000753.3 231419708.5 92197461.5 116390384.6 75140326.8 84828200.1 170352164 45323306.5 41560505.1 41697560.9 96581133 103.0401_28 C00989;C01089;C01188;C01991;C03197;C05984;C06001;C14601 4-Hydroxybutanoic acid;4-Hydroxybutanoate;4-Hydroxybutyric acid;(R)-3-Hydroxybutanoate;(R)-3-Hydroxybutanoic acid;(R)-3-Hydroxybutyric acid;D-beta-Hydroxybutyric acid;3-Hydroxy-2-methylpropanoate;3-Hydroxyisobutyrate;3-Hydroxyisobutyric acid;4-Hydroxyacid;4-Hydroxyalkanoic acid;4-Hydroxycarboxylic acid;(S)-3-Hydroxybutanoate;2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid;(S)-3-Hydroxyisobutyrate;Methyl methoxyacetate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;NA 103.0401 28 3;3;3;3;3;3;3;3 103.4893_228.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551541.4 0 2915547.3 0 0 0 0 0 0 0 0 0 0 0 1706453.8 340983.3 345744.3 959306.5 752193 1142199 243887.5 1689594 0 0 0 0 3129358.1 1233516 902005.4 372076.5 42129.4 0 397205.1 0 0 0 0 0 0 0 317973.5 376381.9 2260269.9 1837989.6 0 0 386278.7 0 0 722716.9 1115794.2 0 0 2697547.8 0 0 660504.9 0 0 635474 1507211.5 0 0 1229357.8 1288584.7 118435.3 515439.8 301194.8 1704125.8 556329.3 0 3755543 1598863.4 2049134.9 0 0 312550.1 0 1508344.5 2118335.5 0 506906.2 672547.1 669627.5 547692.8 0 1001567.2 1899393.9 0 329962.6 1892247.5 3725371.3 279649.7 412712.2 550688.1 852505.4 641104 0 1669692.6 225256.3 1212845.1 1462623.6 565808.8 0 695293.2 1082900.9 421707.4 685101.2 384793.4 218204.6 516272.7 651325.5 1493215.4 401046.1 356852.5 478839.9 420037.2 387577.4 461477.1 816235.3 767236.1 291627.3 1610159.5 484732.3 3257440.3 1798506 1652317.8 231677.9 783185.5 3138601.7 811945 1246771.1 3099689.7 922268.9 361426.3 107596.7 1267220.6 461710.6 2430783.5 693699.6 598833.4 648438.8 1079540.5 251217.4 1684702.3 516346.4 1652327 286929.9 448700.7 2764021.8 910913.9 422643.2 342623.9 276040.7 342679.4 1707178.1 1973003.3 387312.9 888094.7 441419.8 1269132.4 627293.6 806621.9 816277.3 651927.8 786691 792189.9 762034 496516.2 2255284.6 527684.4 690592.6 2230631.5 452958.3 337950.7 210001.4 1621581.3 2005265.8 1086525.5 265106.7 1831330.2 740429.8 928029.7 1219679.8 937872.9 796212.5 2291903 250722.6 990470.4 991242.5 519354.6 438098 504386.9 371939.8 542294.8 1107352.4 4855509.9 541561.7 1672603.7 555370.2 0 764349.4 814029.6 660943.1 654019.8 383799.4 346690.4 970335.4 436663.5 1076258.7 1168432.2 1001308.9 1695326.9 103.4893_228.3 - - - - - 103.4893 228.3 4 103.9602_23.2 6085397.3 3774970.2 4746107.4 4534321.1 5936596.1 5581907.3 5790532.5 5289461.9 5510657.3 4478445.2 5942299.3 5901165.5 4908662.2 5057861.6 5809313.2 5869780.4 4825370.6 4931491.4 5302069.3 6204352.7 6055304.4 5414604.6 5705144.7 5384362.8 6768020.4 4284923.3 3789886.5 4863701.6 5997943.8 5961864.1 5576559.9 5538730.6 5616154 5115324.6 3720591.7 5965065 5470164 5873041 5372191.3 5718315.6 5761501.2 5934601.1 5926743.7 5565160.9 5899237.7 6078420.8 6100867.1 5387815.5 3990567.2 4031734.9 3132280.9 4149351.1 4058401.9 4133480.2 4947298.2 5924294.2 5359622.4 6098881.7 5464043.9 5040879.2 5505414 5035382.4 5829034 4995382.6 5493560.8 6619560.9 6079802.1 5677752.2 6048053.1 6435234.6 6043682.4 5319474.8 5376572 5511694.7 3363063.5 4167189.5 6216166.8 5947039.8 5665802.6 5583817.8 5354821.6 6287508 6792853.7 5407067.7 5477349.8 5659504.8 5947363.9 6083060.2 4725253.4 5859992.5 5162585 6047917 4726472.8 4783283.4 5657668.8 5218169.9 5135209 4457275.3 3930794.6 3471434.6 4200366.3 4586473.1 4501263.6 5444614.3 5644771 5419120.5 5668446 5618496.8 5607730.6 5385218 5112226.2 5471143.8 5473732.1 5290938.2 5923193.1 5749781.6 6080967.7 5747491.8 5553283.3 5840099.1 5716861.6 6109449.9 5737972.9 4985968.6 5463858.6 5427420.2 4494437.1 5657680.8 5560276.8 5646904.7 5280785.3 5119540.2 6048808.5 5465161.6 5737877.7 5402893.9 5826705.9 2939095.5 5924975.9 5262428.5 5738480 5555382.8 5519445.9 4888197.1 5735708.8 6327164.8 5513387.8 5407804.3 4574930.9 3225884.7 4871802.6 4389963.6 5162741.4 4972101.7 3705070.3 5257781.9 5281358.8 5396092.2 5218766.9 5896278.7 4718860.4 6243696.5 5073251.2 6019852.7 6229059.1 4336316.6 5240721.1 5314093.2 5633971.8 6396103.1 6028539.7 6517568 5312795.2 5304308.1 4067396.7 5873586.2 6159480.4 6259710.7 5505409 5931901.9 6355112.3 5076000.9 5006744.6 5785409 4751309.7 5527577.5 6176334.1 5406576.5 5873790.4 5892068.1 5497630.9 5463114.1 5014734.8 5665931.6 5959566.6 6216602.1 5686576.2 3247370.2 3770984.4 3882376.7 4565126 4678631.2 6263499.4 5879872.4 6097569.1 5330132.2 6202074.1 6515414.3 5701798.5 5623012.8 6050572 5831587 5933123 5411109.7 6047016 5444776.2 4957151.6 5720975.3 5530457.3 5784155.4 5355653.5 5655843.2 4785022.4 4555631.4 5657414.8 5759191 6107445.9 5887650.2 5847317.4 5472336.7 6009340 5466352.9 5098456.6 5405663.3 1937309.1 4996741 5083846.1 5696373.4 5208814.9 6217239.8 6052626.4 5185877.5 5172029.7 4142868.6 4568011.3 3715595.3 5484108.2 103.9602_23.2 - - - - - 103.9602 23.2 4 104.0071_132.6 0 0 563792.1 743845.1 0 58650.5 0 0 0 203040.4 0 0 0 0 0 0 0 0 0 0 111642.1 0 0 0 0 300468.1 604430.3 233736.2 169747.3 0 0 0 0 181679.3 64763 0 0 0 0 0 0 0 0 0 38407.1 84624.1 0 0 671774.2 703079.7 0 0 1287625.9 1169055 91033.4 238499.5 169592.4 325844.7 277109.4 193156.5 198143.2 359296.3 275132.9 173847.4 232106.2 262880.9 0 229517.7 163295.6 367695.6 222907.4 180428.4 153710.2 245632.7 715650.6 811731.7 187135.7 290522.6 88385.9 119272.4 156082.8 242515.9 136408.7 0 0 147936.5 289294.6 0 161224.3 0 0 0 0 0 0 196420.5 0 820084.5 691576 120163.1 0 589649.9 516935.3 201249.9 202132.4 0 0 108835.2 0 189260.1 126474.7 340028.4 204715.7 382312.7 236087 71688 0 0 0 0 0 0 0 510772.9 0 0 13453.4 0 0 148022.8 0 0 0 345686.9 0 0 0 0 0 0 135130.3 0 184226.7 0 0 315209.9 740955.2 1040163.5 0 0 127401.1 182348.1 0 0 0 0 397542.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152186.1 0 515129.2 364081.4 0 0 0 0 0 0 0 0 0 0 0 0 0 234516 0 0 0 0 0 0 0 886986.4 321673 0 0 273780.7 552090.4 316614.6 0 0 0 132414.6 0 47289.5 0 202506.3 0 0 349984.2 0 0 0 0 0 0 0 0 694130.9 909275 0 0 178678.5 20023.1 50687.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590720.1 492222.6 0 0 104.0071_132.6 - - - - - 104.0071 132.6 4 104.0346_139.5 0 0 0 0 166228.8 0 0 0 0 442131.1 0 0 272484 0 0 0 0 0 0 0 0 310100.1 0 0 0 0 531197 372420.3 0 0 0 0 0 402629.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429600.9 0 0 344033.7 389629 0 0 0 0 0 297412 543836 425399.9 186128.5 0 278960.4 0 0 0 0 0 0 246728.3 0 0 548825.9 251202.8 694899.1 752502.7 927728.7 0 0 0 632419.3 495391.8 271120.3 625813.3 0 284676.3 333627.5 305668.6 255699.9 0 633299.2 0 233830.4 269736.8 333886.9 337619.1 502318 0 418013.7 643574.7 359181.1 162059 433051 589123.2 468866.1 533170.2 372855.8 416931.7 0 261663.6 443577.3 568023.9 579163.9 674938.6 531968.2 321920.2 369710.9 391218.2 292147.9 43004.7 534246.9 566192.8 323797.9 0 495544.8 522744.2 235385.6 771077.2 606915.6 0 0 260737.7 405051.8 233697.8 304969.6 442368.2 0 633411.6 559034 210461.6 171405.6 258049.3 683441.8 758830.8 665716.3 336638.5 0 413611.5 173882.7 601028.6 577805.9 267087.9 209696.5 242569.5 460823.8 339698.1 288037.3 433367.4 457225.2 283978 306243 46210.1 169381.5 311345.8 378346.9 173170.3 402878.1 366624.3 349453.1 588423.2 369759.2 548815 708754 648258.1 722723 90142.5 721399 239409.1 611684.8 759976.3 487821.1 504113.7 534568 311215.6 656629.5 482806.6 560702.8 378686.1 562418.4 533399.7 335381.1 799337.4 52014.5 304785.1 353198.3 512817.7 445920.2 0 301953.2 298848.9 234091.4 575239.5 443835.5 487728.6 423235.4 522401.5 353178.6 772522.7 251667.7 218387.7 312727.7 315164.8 654723.7 0 509270 283216.2 249097.7 306868.2 755557.2 744404.4 566004.4 409142.1 405474.4 530909.8 0 25022.3 629993.6 428135.4 479302.3 122904.7 583103.1 656811.5 186604.5 298537.4 374480.6 366802.1 352260 863163.1 286188.7 160263 276918.7 534286.5 251281.1 598300.4 566782.9 104.0346_139.5 C00065;C00716;C00740 L-Serine;L-2-Amino-3-hydroxypropionic acid;L-3-Hydroxy-alanine;Serine;Serine;2-Amino-3-hydroxypropionic acid;3-Hydroxyalanine;D-Serine M-H;M-H;M-H Multiple InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N;NA;InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N 104.0346 139.5 3;3;3 104.0435_143.1 344521.1 294532.2 206493.9 252863.4 396452.8 373121.5 325962.9 287088.6 409545.4 0 748679.2 372123.1 611537.3 271276.2 428990.9 381954.4 470797.2 547513.3 992248.1 519682.3 496518.3 677764.2 551516.8 491325.1 386081.7 376759.9 396698.5 772938.1 613027.3 747638.4 453433.6 635244.4 586488.5 942432.5 635239.6 516062 451338.4 512620.2 566719.4 675813 483525.3 473862.4 544003.2 571461 0 866652 691687.1 359916.4 374097.1 422213.5 463611.5 319792.7 462381.5 450541.9 687409.5 376403.6 660487.7 313659.3 636625.4 433626.8 535195.3 558435.6 457564.6 695186.2 475633.4 760433 653678.1 214427.8 746683.1 754080.3 580773.3 711273.5 399832.9 754759.1 210867.7 438823.7 494412.3 753008.3 474562.7 698366.3 675478.1 600911.7 637100.2 390830.9 220467.3 259704 501770.2 513501 676913.9 568970.9 478001.4 391987.2 441308.3 626560.2 548427.1 644839.4 274523.1 337243.8 372473 172710.4 441610.2 262103.8 414798.2 462710.7 530347.4 649696.2 458176 665842.1 380811.2 618606.9 640415 447656.3 585311.7 884938.2 960674.7 667132.4 256464.1 624262 252165.8 311042.5 465236 609270.7 637914.3 214672.1 709056.6 558083.2 469966.8 454874.8 574368.5 688459.7 488778.5 523786.5 472529.5 919434.1 452644.9 626318.4 397053.4 305484.9 437063.5 211045.2 608695.5 349797.7 543182.4 428496.9 522618 522474.5 458208.8 608809 280118.7 272044.8 299237.8 443658 567636.1 407114.1 514438.1 392984.2 475404.2 383209.6 482383 401683.7 402063 376408.9 278640.4 552883.4 590527.8 1173159.2 497282.2 547504.6 431707.5 410547.8 647425 399275.1 340012.8 497553.1 332672.8 362984 335989.9 763726.6 1009356.5 606930.6 598701.7 737516.5 479577.2 665829.1 597969.4 211412 629819.7 507457.8 742923.6 608932.1 544740.2 519763.6 428715.5 403173.2 532479.3 423428.4 586500 558056.5 516726.5 361305 456054.2 234776.9 542187.5 357569.4 464887.2 721400.2 491157.7 428513.9 541125.1 228295.8 214247.1 564266.1 445146.2 376854.8 639674.1 494352.8 603120.6 660048.8 509397.2 572492.4 741300.6 493316.6 655172.7 262430.4 598359.2 307600.5 638035 720898 640836.4 307686.9 797304.3 439463.1 563804.4 446654.5 441893.8 684065.2 479587.8 472959.8 754333.1 1041320.7 495395.9 630139.4 382285.7 429805.9 198060.8 345079.6 530248.6 104.0435_143.1 C07826;C15986 Aprobarbital;26-Dihydroxypseudooxynicotine;1-(26-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one M-2H;M-2H Multiple InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N;NA 104.0435 143.1 4;4 104.4574_288.4 1200465.4 528289.1 1125688.6 1476045.5 1295352.3 1388293.6 1004422.7 809793.2 1641809.6 4153646.5 1839320.3 951247.9 885827.8 671973.3 1721705 1090621.5 1422252.8 1399601.5 654922.4 1256320.8 1117264.2 1133539.4 1263323.8 1332339.9 621873.9 541747.1 2405305.4 4654407.9 1098381.6 4041010.9 4982284 4340467.3 2463137.4 878561.4 0 4124479.3 1239980.8 875252.6 772581 1137513.6 1866467.7 4705247.1 1169212.1 264137 1766313.9 6280328.1 3265382.9 1422036.7 2938319.7 404302.3 535241.3 295051.5 2153700.9 1061824.9 1230142.4 2034842.4 656901.3 1654318.4 886447.2 3709231.9 529663.6 6278207.7 4804907.3 888156.8 627371.1 535233 2440727 337405 4378156.4 600794.9 909071 309645.9 3724854.1 754772.7 476109.3 1765863.7 2257735.3 4962793.1 1696042 1273149.1 1153290.5 1431398.8 3384770.6 694615.1 1114288.9 816740 2298785.7 4112788 238689.9 2347451.4 2639173.5 0 864827.5 0 2690376.5 3301002.9 0 0 797186.4 0 2625985.6 161458.1 0 0 0 0 0 0 0 469148.1 0 1401968.9 487744.7 4004392.9 1229087 1273364.3 150283.3 0 2903718.6 2425948.6 2266237.9 0 2496169.5 0 540665 0 0 3122507.1 0 0 0 4066801.6 0 0 3351223.3 0 3667336.9 0 0 0 0 0 0 0 0 0 0 0 2338453.4 679727.9 0 2348435.2 2298203.2 215811.9 3110766.7 3228189.2 3705853.1 2915262.5 2190410.6 0 135071.5 1652806.6 466010.3 0 52707.5 2797756.7 1238261.5 3240355.7 705542.3 963469.5 2736683.9 1334377.9 1572763 4037461.6 5030009.6 1124139.4 0 361051.6 728202.5 1498438.2 2191773.3 379914.4 362116.1 1616968.5 3198197.5 3546748.5 6411209.4 554792.3 1389385.3 1847728.8 296698 3795952.4 1693480.6 933988.4 2671735.9 362284.3 884332.5 436012 436334.7 1627942 2731025.2 6080564.4 2904906 1080743.2 1075389.6 916441.5 1930708.6 464873.9 788039.2 1469928.6 1742207.6 4421846.8 1580039.6 491745.5 419558.9 1111155.6 2260419.6 969535.3 2921630.1 1736510.1 2410418 1319961.4 452709.8 927628 1721330.9 2756161.8 1083647.2 430717.3 1171485.2 560856.9 779894.3 1663495.7 986656.1 5138987.4 0 984537.3 893932.2 4777601.6 362966.2 5944141.2 636670 1233248.5 2079068.3 2023570.9 1562282.5 1408851 2418349.8 104.4574_288.4 - - - - - 104.4574 288.4 4 104.7419_293.8 408207 356161.7 399870.2 531219 1335463.9 689301.2 2351778.2 172429 385297.6 147075.9 330529.4 1128840.9 143594.2 178075.7 176904 867340 332230.8 215723.4 1269467.7 136168.1 368393.5 117040 679832.5 238482.6 345240.4 841171.8 0 1123825.2 201986.7 221128.4 0 2589266.8 1253391.7 3161623.8 0 120742.3 193057.4 189481.2 203317 176159.6 265962.2 148569.4 130421.5 190139.6 747230.2 150196.6 1450507.4 604498.3 524936.3 1254517.2 189428.5 90044.9 0 0 76478 1416766.3 569643 2132851.8 765868.8 905132.5 67731.5 0 1014637.8 0 0 0 395439.5 1026350.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2416397.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128677.8 0 0 0 0 0 227079.5 0 0 0 0 0 0 0 0 190117.5 241018.9 0 299138.2 199010.5 1091316.3 210626.3 192199.3 632322.9 408049.3 242475.7 2672795.5 2168673.2 0 214597.1 294940.1 256551.5 308233.8 200156.8 374248 378078.4 189843.9 1533539.4 319802.9 1280663.5 452366.4 272515 373036.9 279430.7 347234.7 442248 252646.2 274301.3 376636.6 427546.5 427325.8 260590.9 241859.2 457702.7 1258925.4 269587.4 296121.5 3101947.2 1633179.1 1660751 164610.6 272724.5 184534.6 244663.3 235165.9 279558.2 350095 286448.3 310366.3 497267.6 267615 909578.1 2392927.3 1874025.3 195272 461081.2 227681 821382.4 308740.9 178773.5 157192.2 820035.9 195240.5 213055.4 193766.4 2003001.6 153947.3 248603 192634.2 232147.9 632316.6 0 209049.1 0 303408.4 258415.3 284133.7 237572.2 1688076.5 179348.3 1071290.6 3371118.4 0 0 0 1202480.1 312259.3 311102.5 912932.6 907239.1 104.7419_293.8 - - - - - 104.7419 293.8 4 104.9342_23.7 5006632 1413978.7 2889493.4 1814162.5 2067709.1 2072912.6 4098019.7 3633391.5 1632323.1 1904720.7 2567925.6 1862559.4 3113640.8 3088694 5363385 4714991.7 1664115.1 4685198.3 1673702.1 2807096 2290949.7 1829340.5 3513691.4 5461515.5 2639904.5 1632857.2 1607232.4 1347251.6 1931763 3969720.2 6446596.2 1702581.1 2044846.3 1700364.1 2213506.3 2858793.7 2040079.7 2055061.4 3286632.5 1960184.1 1768839.1 1788950.7 2000855.2 2938228.4 3115258.4 6735990.9 2912630.2 2247149 1586295.3 1736458.8 2535277.2 793198.4 1430497.3 1486505.8 2931451.3 5610647.6 2837893.7 2617240.1 3943873.5 1669208.6 2209757.2 3481840.1 5211692.5 1974996.1 4117985 1562353 3781620.4 5106244.4 1761742.7 4217854.7 3376422.7 3337396.6 5023725.5 4454650.1 1367954.5 1453238.5 2716066.3 1862481.5 1875576.6 3117567.7 1724784.4 4886270.4 1662999.9 1710741.3 1942098.5 1430624.2 1807543.2 3005174 2360457.2 3440107.4 3925106.6 1691792.6 1972091.9 4026964.3 4690216.2 1726102.4 2472213.4 1460639.4 1438796.5 1176891.9 1754545.7 1787061.6 1704671.5 1969106.9 1779142.2 2990672.9 2367291.4 3319896.3 2119333.7 2231254 4026891.8 1799824.4 2981249.4 1640691.5 3235183.9 3722671.4 2379843.3 2723134.6 1823773.3 2036553.2 3671533.4 2665132.6 2473145.1 1771697.5 2368126.3 5078145.3 2069977.8 2178258.8 2372245.1 3352681.5 2627553.6 3039989.3 3222395.7 2134956.5 7060287.4 2365724.3 6885940.7 682424 3016243.6 2277748.8 2338251.2 2804752.9 2627108 3134162.7 2963780.1 4773674.7 2180999.9 2441121.4 1706054.1 1404270.4 2069250.9 1646405.4 2353132.2 2058909.5 2697352.3 2551229.8 2901185.5 2515632.4 1735074.1 1862888.4 2420279.8 3061960.5 2628664.7 3431449.1 2649558.8 2135277.4 2185159.6 2694463.5 2626297.4 2014427.1 7499626.8 3909662.2 2177267.6 1896208 1522704.1 2104044.5 2457971.2 2675820.5 2089353.9 2503363.3 2836237.7 2246474.3 6527482.7 5014675.3 1978661.6 2248236.7 1919187.3 2942185.4 5503315.4 2697012.3 2599301.6 3826281.5 2477714.1 3212837.8 2266990.8 3051730.7 2134277.8 2158541.7 1462476 1793580.1 1927327 2007174.1 2293322.6 2696793 8669710.5 1811178.8 2383900.8 2716579.7 3745182.4 2454055.2 2926153.9 3639316.1 2790276.7 2572170.8 3286280 3124517.6 1853230.4 6489727.5 2637411 2527005.2 2914148.6 2319550.7 1938939.4 1934819.1 2938216.4 2031674.3 2143249.1 2122388 2734716.9 2417161.8 2044189.4 2644039.2 3290325 2993186.6 1055151.4 2208229.1 1929497.4 6018254.9 4033214 2042066.5 1760119.4 2919891 2619238.1 1887225 1846671.6 1532188.5 2057487.7 104.9342_23.7 C19184 Vinyl bromide M-H Unique NA 104.9342 23.7 3 104.9539_23.5 263747807.1 171840233.4 212610563.7 220134578.6 248521630.7 226022435.3 237235540 208476194.5 222374085.7 193801937.3 236877366.1 256645041.7 222051611.3 207821119.9 227710835 225059150.7 234283169.1 209892824.5 214762146.2 228356920.1 259382670.8 219914104 254737273.3 243520540.2 243304941.7 204645055.8 199114164.9 206734682.1 245843656.3 233628635.2 228580072.5 218916057.6 247481539.4 217559995.7 125075725.2 224286921.1 219316396.8 237766844.1 226960961.5 222665818.3 234422390.4 223754697.3 219963675.4 214004048.7 200562516.1 217592741.9 229900983 212447542 198765259 189827475.5 151749622.9 156999509.6 206792745.2 176828407.5 211755552.2 235328979 241050986.2 231437775 247092037.9 216556176.8 241339547.6 214349711.5 234813308.4 209366856.3 227586863.6 227414971.2 230765319.4 241912769.4 258626352.1 232030886.1 210069820 225133199.3 226937264.5 244822750.6 168802204.3 186750138.1 226663673.3 246384242.3 232171423.6 219334427.5 243927753.6 255263000.2 237267182.6 243156630 237482195.5 214540164 239136780.4 217582704.3 221522504.6 220100113.5 236514379.6 217526256.9 199705722.2 240219643 222331983.4 221004946.6 215784919.4 180483665.6 179544727 136823357.4 198670622 200048978.7 201015030.1 225946336.4 228847624.1 228891866.1 227640186.7 221458475.2 229979157.4 218061645 229787175.3 226376434.7 231384705.5 224554185.8 225819283.5 229563030.3 240050137.6 231471842.9 220851262.8 219248942 223236174.1 236612449.2 224417551.6 217361492.8 236224958.8 230336090.4 178851311.2 227552282.5 234219846.5 223474313.6 222954300.2 225927364.8 232783323.3 227666366.4 229710700.5 225280794.1 229286990.2 130154652.5 228752417.2 230808259 234901819.4 227269693.7 222857713.7 225407525.3 232895124.2 248699441.9 219782332.9 235435903 202041793.8 165291279.5 196539000.5 170812842.2 222128187.8 222698709.3 148638239.8 214011887.5 233119537.1 214877074.7 219482044.1 229143527.6 205273274.6 226911747.8 255328537 237581909.6 241722590.7 161482745.7 241079632.2 243223533.8 242595997.8 261354623.7 252539401.8 240280809 248966461.5 220191182.7 186331697.5 232052174.8 239793067.3 227859368.5 223305438.4 230233879.3 235463977 217689847.5 221608003.1 229996755.5 217338574.9 219890476.2 232781647.2 212374031.2 241554012.3 253872253.1 226120040.6 236457895.2 218365816.4 228062520.2 231778361.1 238845078.5 221441383.8 141454912.1 175695811.5 166813375.1 194035501.2 196919330 241107989.4 234200285 237143968.3 222577750.2 234834109 241240437.2 237150473.2 243367617.2 237411582.5 233326138.7 232369788.1 237418556.2 234904672.9 243272594.5 220834594.1 227158621.7 230812495 238795195 226744859.4 237875238.8 203019692.8 194795294.8 235787891.5 229800357 242475248.8 233892678.2 230605539.4 238304808.7 234251198.6 208175844 219614786.3 221575772.1 85259137.2 224661931.5 215681007.6 224024668.4 236798092.5 248396956.1 229075925.5 225240226.6 213570325.5 193936334.5 192346802.1 177819215.7 232895748.1 104.9539_23.5 - - - - - 104.9539 23.5 4 104.9611_24 7027341.2 1829084.4 4751133.2 3139404.4 2538174.2 5447759.8 4737771.5 2681030.1 2266074.6 5176787.8 1673988.1 2119826 4656620.9 2856091.7 4366909.1 3615185.8 4211145.3 1339606.8 3218351.4 3883598.1 2015005.5 5695891.7 4613996 2509630.2 3903251.3 2803925.6 1820751.2 1542928.5 3759138.9 3220921.1 5383608.7 3071351.1 2913501.5 2721540.7 1388428.4 3206918.6 3614754.7 4888761.5 5361319.3 4459810.8 5533481.3 2629350.2 3234075.5 4753911.5 1413551.9 5216162.6 4225160.2 4921733.3 1843228.7 5027018.1 2100895.7 3333196.3 3108328.8 939031.8 2032563.5 6913905.6 3791794.6 4039449.5 4684318.6 3123196.2 4089916.8 4185756.2 2432562.1 2178932.4 2841737.8 4164118.4 3649371.8 4963474 3884359.4 5861692.3 3945034.4 2834058.7 1970771.4 3322192.8 1485078.2 1493528.1 4695499 3532185.2 2627870.4 3274521.8 2202443.8 3183266.9 6208884.2 4408906.4 6913912.3 4527711.5 2120186.2 4369041.4 5620792.3 4311372 3029230.3 2637379.5 2446017.3 5148561.8 5126757.5 3325234.3 3259108.7 1979951.3 1522206.3 2648767.3 2140163.3 2153196.9 2147029.2 2725648.5 3195381.5 3604991.1 4680505 2416242.5 3260839.7 3174142.9 3300283.8 6441252.2 3871233.2 4013922.8 3432920.5 4317009.2 2969893 5974531.2 3148002.6 3649395.3 8367885.9 6083141.3 4380247 1995626.3 2417099 4007468.5 5812306.2 3553397 3721460 5911358.9 3535647 2342013.4 2557728.2 2638330 4404708.3 2014291.3 4600083.8 1631910.2 3826800.3 3482268.8 3383719.9 3442994.6 3494834.2 2238216.8 3853046.6 2709252.3 3046301.8 2455792.3 3320519.4 4786164.5 2838381.7 1327197.3 3320851 3656656 2313877.4 2647452.2 2702836.3 4462250.1 1990147.1 3509887.6 3666951.1 3024267.8 5338861.5 4559247.4 1982322.5 1382287.4 5611372.6 3733034.2 3391810.4 2397772.3 5032920 4812983.2 4011948.4 2003953.2 3337877.7 5078387.3 4214833.3 3964830.5 3296249.4 3519878.1 6511101 4965563.4 2481053.6 4769950.5 5003735.2 4014603.7 4739298.7 3219938.6 7538150.9 1992290 2224398 3740942.4 3120235.7 3519838 2722942.6 3275407.1 2187122.1 1640845.7 1228399.7 4498499.5 2063239.8 2318740.2 2414600.2 4870501.7 2591678 3312868.4 4062707.9 3788487.4 6177294.5 2084199.2 5949534.1 3627448.5 2436118.6 3283589.6 2883268.8 3845906.1 2318718.3 2526445.7 3360584.7 3824799.8 2723025.1 2384754.5 2794325.4 1986308.9 4659941 3443115.3 3767456.5 2306230.7 4957320.9 3416726.3 4045148.7 5677037 2937090 3251388.5 1569218.5 2344665.9 4351622.7 5584220.4 2764238.2 3532368.9 4421549.4 3087777.7 9126376.9 2262553.6 1851091.4 3929368.9 4307083 104.9611_24 - - - - - 104.9611 24 4 104.9736_23.7 3690130.3 964545.5 1457178.8 1599292.9 4836224.8 1515660.4 3259452.6 3171339.1 2790029.9 1226310.3 3792505.9 1580435.7 2005742.3 4221895.8 4129962.1 4800028.2 2868448.2 2201295.4 2781726.2 1764376.4 1719762.2 2852140.3 1988379.6 3546783.8 1451916.9 1213726.2 2064333.1 3201821.5 4041784 1486842.8 3370405.5 4047992.4 3574548.4 2420144.9 1258259.3 3801107.5 1201751.6 4638633.5 4103125.4 1681189.8 2926669.9 1826917.7 1792080.1 2618106.3 4666658.1 3534632 3438954.7 3777406.5 1341595.6 1211604 1866708.4 1301502.1 1905190.1 1445390.4 3223216.1 6414229.6 4185744.6 1931252.4 2246108.7 2704657.8 2860488.1 3431473.4 4231193.3 1498385.1 2478841.1 2375257.8 1683558.4 3106184.2 4708586.6 3763462.2 5148510.2 1971269.6 2862758.5 2848375.7 1596578 1766966.5 2504819.1 3998160.6 1744710.6 1578239.4 1662793.7 4012131.5 1497189.9 1838382.2 4301587.4 2624314.1 2076059.6 3173648.6 2282046.3 2944542.4 4571676 1936948.6 1696150.3 3913438.9 1870818.6 2531706.7 2155993.1 1702557.4 1538435.7 1357272 1571349.4 1733167 1669351.8 2151588.1 4201748.1 1707470.8 1908789.6 1749967.1 3029017.7 1679498.9 2367713.4 3689083.3 3901803.3 3269832.7 4246588.3 4509868.3 4411756.8 3130375.5 3819898.7 2051032 1908116.4 1939017.6 2028690.5 1850875.1 3857507.5 2556509.2 1896648.1 3469799.5 1802638 2589089.1 1784012.5 4937652 2039182.6 2067273 2411828.8 2547557.2 3790090 906156.4 3050817.9 2175004.7 6819727.5 3134366.4 2050004.5 2225263.9 2185164.9 2162159.5 1964194.2 2013638.1 1530828.5 967232 2367048.8 1801351 2731114.5 3423300.2 2507626.7 2533251.8 2988921.7 2698649.3 2041479.1 2755441.3 1531026.4 2700158.8 2779744.4 2624753.5 3325571.6 2500955.8 2437074.3 3060045.8 3443706.3 2371910.2 6836101 2546754.7 2158925.3 2480488 1787639 2757257.6 2938437.2 2043733.3 2335216.6 2768277.6 2848432.1 2766051.2 2523520 2852362.6 1826120.5 1930867.8 3015462.8 2274254.1 4015465 2727586 2997016.3 2517095.3 2232813 3425642.3 2727984.8 4929626.9 2268245.2 1840974.2 1179130.6 1836225.6 2017072.2 2066950.7 2406362.3 3045828.5 4224761.1 2290483.3 2546755.1 3685627 2669628.8 2604430.5 3501392.6 2311593.4 2559805.7 2613711.7 2239671.1 2315587.4 2372415 3252149.9 2428801.6 2451186.9 2313449.7 2407957.2 2262676.6 2196314.5 2531085.6 2347604.6 2335726.6 3023789.4 3320463.4 2543842.4 2279065.7 2412837.6 3145390 3259406.6 1489083.5 2348839.8 2059785.4 9875091.5 2439596.1 2505707.6 2645639.3 2286827.9 2222910.6 2419737.3 2010073.3 1856062 2089137.7 104.9736_23.7 C03167;C12105 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate;Thiotropocin M-H2O-H;M-2H Multiple NA;NA 104.9736 23.7 4;4 105.0193_237.4 183424931.4 29994185.8 27442771.7 15463704.6 12213939.6 21623956.4 13829771 13605703.3 16802891.6 36579417.9 30066662.5 14208301.5 12512540.7 12371777.4 30390398.7 14500772.7 29836830.4 28946432.7 15211057.5 37144906.2 35427678.3 13477689.3 18562716.2 24900032.5 27681939.2 12600105 25419396.7 33704897.5 9823002 38186121 31383632.1 20697329.7 20181099.3 29136316.3 19015229.7 11726341.3 17124706.7 27025966.8 14475061.9 36972974.1 17887906.8 24798771.7 35192519.9 27120517.6 14149382.4 18163447 13738347.7 16056864.9 24632775.9 34916161.8 18095915.8 10408627.9 18691182.5 35199156.3 23784237.3 55472142.2 0 0 50472317.5 0 21275800.9 44157449.8 10117461.3 311597.1 52203610.1 49985490.5 19628649.7 18265242.3 47801705.7 0 38802899.8 13120545.6 17514914.2 36893833.6 943402 8766835 40565834.7 5745274.7 16232954.1 28164250.8 40244916.5 38326749.4 45046938.1 54879990.4 0 8471867 1989677.6 31562871.4 35145103.7 30998315.4 1675630.7 13720619.5 29341235.5 86107262.2 45406221.7 65648065.1 27197879 10126371.8 8436190.7 0 10320606.3 54518468 30462025.2 14354910.8 2654602.8 7121922 2552663.5 21028569.6 27793833.3 36713035.8 17088820.5 32561027.4 1521892.6 41940159.4 11710401.6 35168671.2 38904008.9 11118774.4 49208511.4 61451187.3 2735880.2 16546449.1 65270240.3 16255327.3 87729931.9 67676043.6 43496906.5 18983876.1 30337543.8 0 22933617.9 25786505.1 67981766 0 13919077.6 19519337.3 5939569.9 9976578.1 6629458.7 27567217.4 16508147.9 12008070.9 3265530.8 10894354.3 12957998.2 14890275.9 7531215.1 32690200.6 16573845 5597535.6 32509726.2 28841446.1 7073551.4 7954941.7 4421638.1 9543666.5 25438923.2 26290096 31739118.7 4913904.9 2965546.1 7311968.4 68668750.1 37960633.8 7470986.6 28704544.9 34020533.1 0 78215765.7 47713278.1 40635270.3 13630565.7 20359976.7 39419802.7 0 44242249.1 9684229.6 19635929.3 0 26979086.5 38474053.5 27403710 16710112.1 0 24687349.2 17218275.1 20197182.5 23067108.4 0 97784445.3 18152676.5 66990344.5 0 26965705.2 74154856.6 38282120.3 11723478.4 6038898.4 13094206.4 21322411.8 7991959.6 54032118.5 39109805.7 13667434.8 19332736.4 20243012.8 51394616.5 0 5337573.3 8121090.2 10255466.7 35103365.4 0 8070386.8 9689894.7 5974688.1 27310086.7 53614911.5 10965530.8 32515046.5 53985764.5 27994685.8 0 3191986.9 29511511.7 30930652.9 19718701 29540675.4 56772444.1 53630714.6 81483649 0 5705171.2 45926164.4 10718023.1 8660329.9 40564011.7 27137602.4 2323281.3 2901639.3 7553133.6 57052596.9 96831989 18419672 9372618.1 15692686 44833125.2 105.0193_237.4 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M-H Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 105.0193 237.4 3 105.0193_286.8 77821251.6 18286479 19688582.5 10972860.1 16349731 10056119.9 11727145.9 11702311.8 11889753.1 16430892.6 14553847.1 12165253.1 11162124.2 11989801.5 13613498.3 14199806.7 11932536.1 13993971.8 13814917.8 16043503.8 13241241.5 13102707.5 12347857 10291284 13750638.3 13737090.5 12366673.4 12563189.6 13695848.8 11982886.9 13773247.2 12293152 16608581.1 16369709.8 12627581.5 12219423.3 14159897.2 12349902.6 9918349.3 16132904.8 11714282.6 12696867.1 14465613.5 10878631.3 6754842.9 11851804.9 13434350.7 12378574.4 12260679 12560264.1 11988177.1 9831932.7 23555999.6 27760521.7 19143291.7 17945842.8 18380467.4 17018184.3 18081374.3 22370728.5 5971526.2 7163181.9 6790107 15863260.5 11071740.3 25812201.6 7588448.8 18207990.4 26331996.9 29279028 7857318.9 17536807.4 0 21681370.3 11178989.2 12500133.7 13332957 12856116.4 18122853.2 2787959 14196350.8 11610770.5 12303964.8 13752402 13532795.5 13305460.9 11952494.8 13002580.2 11756584.1 19363060 9663976.4 9972824 11889456.5 10338032.1 12483402.5 13878734.4 6297929 11098186.9 11437690.3 2668629.5 6910577.3 21696433.8 18500411 4485596.9 24117607.6 18714166.9 4125978.6 9530706.4 18562177.8 7772758 8657216.3 14318824.2 13692683.3 5701139 19023282.9 4081344.3 3442542.1 11736404.1 8258634.5 12808647.4 9790009.7 17875696.9 7784115.8 18122229.8 20352146.9 21055703.4 5833595.7 9004764.5 6872270.5 8512123.2 4645169.9 20902296.1 22847559.3 16496644.1 3226179.2 8798943.1 11813577.5 22652377.8 20988878.4 24802748 13173606.6 21115001.3 11466317.1 13089922.7 10486022.8 12372367.1 24693834.6 22387044 12391898.7 14344557.2 6260069.5 13267652.6 8417856.7 8215780.8 9753246.1 11602386.4 0 15710125.1 13336534.5 5637511.4 14506273.4 6098946.8 13129136.5 31181596 12872747.3 14300544.2 13411770.4 7334115.1 13946274 22444058 19176085.2 5744951.9 16799663.3 16226858.8 13889739.5 9134268.5 5777164.1 13216780.9 15688578.9 15344647.4 12561480 2270719.4 14540510.9 24640354.4 31017458.6 14727977.2 14184925.1 19056395.2 21086878.8 21427522.7 7569722.2 16913367.5 29457404.2 6393614.2 21929103.6 7822127.5 17633271.8 8903564.2 15078929.7 2796586.6 18843050.1 19483453.2 21751860.9 24815795.2 13809393.1 20174117.5 20715462.9 17910502.9 3595676 5014338.3 15571084.5 23643810.4 10100305.6 9229595.9 15934327.5 3850681.4 26332642 14411337.6 13605403.7 2937592.5 7176593.7 15361279 9145766.4 11233481.4 23755016.3 9898513.8 0 9395794.2 11533927.1 14499673.1 13076407.7 15298442.4 13622473.8 10976336.4 29652039.8 15653664.2 11971356.3 10767794.3 12509640.1 10191024.8 11673410.4 12243597.6 27577905.2 26754204.3 14535754.9 10249117.3 9454603.9 105.0193_286.8 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M-H Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 105.0193 286.8 3 105.0193_34.5 10599016.1 19014304.5 19236958.2 19942561 7449431.4 5928489.4 12484932.4 7259523.6 12473272.6 12765481.6 31892244 19879938.2 9644515.4 15100036.1 40814359.5 15125465.5 19708282.5 26550854.7 35763220.1 47300086.5 45686084.9 41431440.6 35655786.8 38071017 60843372.3 18566948.3 17612461.7 52172222.9 54458156.5 33390920.3 34845149 39034448 12839056.6 43273299.4 33824063.4 9697925 28179223.4 67133165.1 29734278.4 20105373.9 24207931.1 40444002.2 43783430.1 39896174 21757648.9 34624367 43784975.3 24944244.8 19752960.8 20595140.3 25636958.2 16000795 10924127.3 14890499.4 34776690.7 34373389.2 14501258.9 17240215.8 58783432.7 27487677.1 37003113.3 10540300.8 35144132.9 35124957.2 42592129.3 29771747.2 48626043.1 29091483.1 65212841.7 61174209.7 9175976.5 28417703.1 45601542.8 69479392 12812295.4 13907207.6 42526212.3 53837608.6 32121862.2 51390563.5 19733250.9 44490441.6 16762402.3 29927673.1 22697157.3 42703756.4 26776913.9 12703801.4 25649534.4 19069269.9 36649056.6 11548482.8 24800955.5 48876992.6 30080070.8 20724701.1 27021193.3 10630292.4 12095788.7 14080468.8 24215908.4 17680626.8 20925477.7 40963710.7 41811022.8 38512361.7 23439377.8 60639996.2 40442043.1 32503278.4 51045159.4 31151722.6 41875113.3 22037234.3 40979100.2 45451322.1 22218458.7 17214832 33876308.4 42903600.7 3873290.2 19221564.3 23882507.7 14472542.5 27051758.7 60775912.4 14430729.9 20720876.3 33745090.8 17838465.1 40997515.7 35151802.1 16862650 23394839.2 42435880.2 39722515.8 14738217.3 12931272.2 33690424.3 29316557.3 3622278.3 38605595.5 3606375.9 10819738.9 3794903.6 64988978 22053751.8 24045834.3 32149893.9 23361735.3 19358278.7 6081078.4 33490636.6 19453731.4 25552048.1 41718534.5 18991183 9605869.2 7715214.9 44885007.1 35149651.9 28159777.6 15069092.6 27582762.2 27291428.5 18782944.8 32355832.3 52448685.5 41612735.4 23165823.5 29657036.2 20592338.7 31183949.5 22700865.4 10712317.1 6606722.2 25273038.1 90542788.1 38254219.6 39536105.2 31146217.7 15097192.4 49424498.4 12591108.2 19415545.4 23522365.9 35693754 17333659.1 44521165.2 60718724.5 21496191.5 25037917.8 22918972.5 29493278.9 45533628.3 29926117 29431839.8 18019879.5 28109494.1 16109463.9 17207077.5 17757542.1 19882286.9 26839366.4 33447884.4 17169298.1 46739236.9 23570965.7 43571357.6 32143218.5 51441293.2 52391756.6 57630260.4 77508888.4 51002008 39806459.9 37862414.1 47235761.4 36201691.6 32822399.8 14543985.5 45624943 10004163.2 11902871 25906821.4 28663151.6 27390471.5 41176577.5 24251639.1 31388331.2 41551361.7 24421342.3 26693204.2 15417566.8 22212233.1 20119697.4 16122051.1 15870858.3 21903970.7 15478821.8 43605195.5 44881570.2 6388502.8 7343733 9245487.7 16231657.4 3790567.6 105.0193_34.5 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M-H Multiple InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 105.0193 34.5 3 105.0378_286.5 6005282.6 3919085.7 3750701.1 4529441.8 3895838.2 3958759.6 4235488.3 4876499.5 5249818.5 4970616.6 5899887.7 4324496.7 4532086 4452424.1 5091932.1 5381324 5349313.3 5488107 5705848.1 6139630.4 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7199683.8 2176582.7 2469166.5 11064386.2 10346581.7 10157550.1 6814103.7 8411903.3 6219126.5 7053109.7 3799526 6935781.2 9125137.6 6652339.4 6618291.4 7919811.8 11279155.1 7149886.7 3715573.5 7235579.8 4834077.6 5010390.1 5251679.2 7455094.6 12222689.1 9344791.9 10429778 8311150.1 3278796.2 12129694 9709428.8 7899638.9 5380672.5 6381277.3 8733097.4 7523616.8 7986235.4 7402563 6252111.7 8417669.4 8141626.3 7860169.2 4511683.5 5465261.8 6496346.5 7839158.4 7706844.3 6607563.9 6145783.9 3095500.5 7464899.9 7854638 7340439.2 10393886.9 7593111.8 11500658.1 7955418.5 8870937.2 7577069.7 3019224.7 5489626.2 8052627.4 10746874.3 13581873.9 7741628.6 5133868.4 6701754.9 7564537.4 6653793.8 5985958.2 5648144.9 5442198.9 3537444 5009593.2 8323574.3 856262.2 7645656.5 3890210.8 5650445 1808488.6 9062526.5 10190790.1 8500058.1 5907268.3 10346974.5 8114121 6191834.2 4346451.5 4515417 5931782.7 6616104.4 6492678.8 6641851.1 8322256.3 7202047.6 10998911.6 4550330.3 8088505.1 4269353.3 7894420.7 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2663409 5016895.6 2874500.2 4260854.3 4869293.7 4037313.4 4768523.4 3565789.4 3459004.6 4910087.8 105.9572_24.1 - - - - - 105.9572 24.1 4 106.0227_142.9 1544466.8 1387989.2 472597.6 284188.1 435432.9 556532.1 531367.9 328190.3 575472.5 849664.8 623392.9 361764.7 354680.5 249443.9 549140.3 377204 481242.7 283033.7 475820.8 547807.5 568368.5 472111 406328.7 860589.5 373258.3 567318.6 495580.1 484572.9 750799.4 736392.4 345962.9 370279.9 472546.5 561446 270519.8 303226.6 693007.4 528605 612807 546069.3 317450.8 560709.4 434872.1 336652.3 391948.9 206514.9 258407.2 569950.8 369968.4 517807.2 233707.3 298411.9 247998.9 379052 535374.6 248586.2 1045377.4 739394.8 791544.5 776765.3 585439 748056.6 781435.1 357253.3 929448.7 291786 465454.8 737619.4 605757 450272.5 407595.1 326675.6 631806.1 388690.7 615633.4 386299.7 657434.3 397641.3 325597.3 386685.7 129465.6 376959.9 886655.1 299497.4 414936.3 669229.3 862427 642932.9 809763.3 610834.9 301174.2 206056.6 137602.3 153320.7 637799.9 139914.7 597438.4 186044.5 456436.8 817982.4 940788.1 292352.1 308759.7 640326.3 689681.8 859224.7 794647.7 853433.6 225394.3 475367.9 263958.1 626279.9 136300.7 629964.6 743437.7 235417.3 367706.4 555742.8 578089.5 595588.2 389684.7 880204.9 546147.8 553141.2 370287.1 425519.1 296318.9 324111.5 569561.2 395013.5 435465.8 396982 388667.5 644866.4 468206.6 691967.1 393329.3 580317.5 51164.3 654413.8 892992.7 792227.3 151567.1 326690.2 738733.4 343257.7 267751.1 83425.1 623844.3 482469.9 155818.7 304669.2 250807.9 492498.1 12933.7 799411.5 255828.8 693336.8 308126.1 639244.6 965233.9 646852.6 498205.7 315911.9 490265.6 417751 354433.8 336421.9 836831 194188.2 514266.2 377675.4 447966.4 486499.6 299384.7 389806.6 680632.3 362494.6 395984.3 638773.2 487032.5 569762.4 964426.1 316564.5 420821.8 496099.7 392339.8 348985.6 440028.6 611085.4 287047.6 1139781.3 1006782.5 522091 487452.3 764148 782005.6 718505 333004.4 414231.8 555566 210019.2 433535.3 605883.8 550935.3 526663 426336.6 968011.6 437535.9 310956 643784.5 821609.3 259887.2 669670.2 565491.5 212135.4 374606.5 529420 384933.5 704040.9 786319.9 430280.6 281041.9 195066.6 409002.9 375977.4 489635.9 908571.5 1011750.3 595040.7 518183.9 474253.6 104767.9 171102.9 87138.6 589299.9 711020.5 420903.3 1134188.5 299058.5 669215 368298.9 940743.8 231285.4 324782.2 705783.9 464062.5 106.0227_142.9 C13673 (S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid M-2H Multiple NA 106.0227 142.9 4 106.0227_36.6 605647 3200842.5 195930.5 352810.3 397836.5 136050 310091.1 487061.9 824881.1 519549.8 1820585.9 641457 415345.4 992760.2 1516745.7 902458.9 1604918.4 1195474.2 1385395.4 1294482.6 1066842.7 1080520.8 1326453.7 1491790.8 1238256.9 1030093.3 141389.5 1400015.7 1371322.2 1560553.8 1621370 824476.9 604044.5 921156.2 630531.8 488063.9 1871681.6 960181.9 2419544.8 1241196.2 1393400.9 1144811.3 786397.6 852507.4 1583843 1482359.1 1261180.9 1303919.7 707082.6 164396 477135 769057.5 697294.5 0 1082841 797205.3 586201.9 1185792.2 1826212 820747.8 1298244.8 1444258.8 1009120.6 1262966.3 1977894.2 902912.9 1723848.8 655461.7 2196762.2 1399886.7 1333531.4 911893.3 1428126.9 2473077.1 0 0 1216868.7 1776632.6 1041489.8 1177986.4 2553151.7 1448125 1069990.8 711839 726675.8 1505706.2 736561 1309397.1 949331.7 522179.3 1161290.4 477053.4 663677.4 1532011.8 948650.3 619475.8 718113.4 223515.1 0 1729946.7 202447.8 589064.3 154602 890234.9 1621132 954540.6 1778271.7 1465981.1 964335.2 1288702 1070358.2 1300291.3 964537.4 1370822.2 1388693.6 1115438.9 1575243.5 984889.9 778620.6 1011618.3 392047.1 1393833.8 1505807.9 184399.6 948669.5 1313299.7 470181.3 1241913.3 1358455.3 1143693.7 993686.8 1792742 1594775.1 2151582.4 951607.2 1683978.3 1998828.3 378662.8 1031005.9 987761.8 161867.3 1086741.8 212911.7 279700.7 173536.6 2865604.9 211698.2 200488.7 1610015.1 882999.5 462265.9 21796.9 785060.8 1326212.4 1007997 1056196.3 1086003.6 157469.8 410851.1 986492 810489.2 703844.5 681737 670801.1 536181.8 1809102.5 745430.7 1055771.3 1147874.7 457010 689609.2 2525614.1 1164479.7 2032278.3 0 698928.5 787562.6 1682059.6 914882.9 1151333.6 2283884.9 1661596.7 1215253 1261323.4 1093810 1054854.5 914851.8 633804.6 1292429.3 1449656.3 2724123.9 1533357.2 1453436.6 1353621.1 1100890.5 1221056.8 1181544.6 0 518886.2 12620.9 0 182815.4 1157530.3 1056712.3 1481055.1 1450954.8 1135913.2 1397162.4 895837.1 1266608.5 1498610.5 1161314.6 1881179.9 2308836.8 1454418.7 1025549.4 1029866.1 1093839.5 897626.7 981991.6 1300809.5 1187992.4 0 107439.8 1083047.4 665899 2418099.9 1135401.6 865716.2 861449.3 1377474.6 1079436.6 1064762.2 1119456.2 807322.3 694153.9 964692.4 1180308.8 2794440.9 1220525.7 1000771.7 1134219.4 284660.6 190357.6 606383.4 1996912.3 479595.1 106.0227_36.6 C13673 (S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid M-2H Multiple NA 106.0227 36.6 4 106.0695_19.3 0 0 0 433368.8 335663.7 659309.8 1020795 0 692660.3 1568030.9 0 288284.8 728084.6 446533.3 2116325.7 1473818.2 1464980.6 858168.9 0 1359420.6 1137561.2 0 927745.6 0 415010.4 0 345904 2182861.5 0 0 0 656986.7 454168.4 0 0 0 0 0 0 0 1200043.7 0 0 0 0 101042.1 0 0 0 0 33371.2 387483.8 4017741.4 1867951.8 280811.5 304509.8 299105 282357.2 306968.4 286074.1 343161.7 323050.9 350398.4 281613.3 322892.5 361962.5 312023.8 342265.7 443816.1 466135.9 282575.4 302547.3 325054.7 363619.8 2721548.1 0 428558.9 678973.2 413207.8 418248.3 412254.5 606160.2 596837.5 409807.3 339427 357667.9 351825.1 342300.4 376069.1 297600.2 366002.2 345628.9 311647.5 345152.7 350499.7 353682.5 346363.8 317580.4 290242.8 1858253.7 348222.1 1324571 240944.8 268977.3 470578.3 371895.8 579669.1 442890.6 376035.9 571304.7 524053.2 463165.8 477093.6 487286.8 538880.9 408721.9 384311.8 228023.7 248974.1 342099.4 294018.7 363964.3 244895.7 289600.6 439612.6 384867.5 633723.1 340859.6 266756.9 334686.9 272924.1 288118 479586.1 366964.2 313969.1 204732.3 319878.6 0 221561.7 751930.2 527779.3 309520.3 527940.6 384962.9 463149.6 639313.9 492754.2 2076935.8 4227088.5 1220944.2 394616.7 0 0 0 1099400.4 0 159284.3 536190.7 220288.9 438508.8 247253 409237.6 1462418 178734.9 205457.7 1001404.4 291504 332713.9 286832.9 430975.1 383085 245602.3 309148.5 2661570.8 0 396612.5 674831.3 584255.1 426384.8 752039.7 502877.1 402312.9 291232.7 464484.2 409266.2 313069 407220.6 368053.6 891299.5 516310.5 438750.6 516163.8 425667.8 413684.9 429144.5 474252.7 624749 696427.2 561272 460417.2 697789 308533.7 560621.9 236259.9 489265.9 386935.4 579191.7 591258.4 464019.2 580032.2 561889 433943.6 598655.9 617888.4 627331.9 736218.1 492519.3 425600.7 529887.4 429699.6 498625.8 557486.7 3638215.8 2618992.8 716127.5 597167.1 495017.6 501950.2 333255.8 544892.8 337215.9 222608.2 199661.3 256967.3 0 326708.3 405649.6 327192.6 176750.5 371433.7 231794.1 308413.1 234520.4 210032.6 177160.4 286930.4 214437.4 106.0695_19.3 - - - - - 106.0695 19.3 4 106.5042_42.7 916045 0 0 0 376436.5 579673.6 248126.8 660906.5 0 0 0 0 424430.6 1829213.6 486971.7 0 380344.6 1522305.1 0 213422.7 811949.8 147279.6 219169.5 0 873664.1 0 0 0 428348 321281.4 0 139087.4 452041.4 743631.8 0 109946.2 0 0 0 0 0 0 1198097.7 139481.9 0 497779.3 0 0 0 0 0 0 0 0 1173205 241670.3 930715.4 273109.5 311329.5 503022 663321.4 418914.5 202336.7 608440.8 717448.9 434513.5 364805.5 417705.5 382884.4 174056 334581.4 319672.7 843103.3 1406593 0 0 310206.5 877986.6 330218.3 343439.2 0 221285.4 336609.5 248017.2 0 2159572.4 222507.7 289484.4 387487.2 664339.2 0 0 1197034 0 207732.1 297655.2 1144236.8 0 0 0 0 0 0 601803 0 0 131166.5 226310 262033.9 198972.4 1255547.2 0 856161.3 228359.9 0 723565.5 0 254419.9 295672.2 1898553.9 307208.7 875373.1 0 0 1189006.1 520875.7 0 858780.5 0 583185.7 0 0 0 0 0 0 412971.2 0 348726.9 229795.4 0 156538.7 1187120 235440.2 0 275843 0 0 0 0 0 0 0 0 0 0 0 0 0 689817.2 0 0 0 104351.4 0 0 158327.9 0 0 0 365644.4 0 0 1818865 0 0 385732.3 175106.9 688373.8 1237980.9 790467.9 0 0 0 0 0 0 0 295511.6 394546.9 0 301721.1 0 1041013.9 398672 0 0 0 0 0 0 0 0 748671.4 0 0 661266 80887.7 897097.9 0 0 0 828607 273935.8 0 0 1242724.9 0 94289.8 0 0 162234 0 0 0 0 0 0 216574.9 0 0 0 247926.3 184827.6 0 989192.5 1189219.6 0 0 1200716 162176.1 0 0 0 0 0 0 106.5042_42.7 - - - - - 106.5042 42.7 4 106.5735_294.4 627283.9 858982.6 792556.9 487809.3 542788.8 2295276.6 972843.4 1304863.7 0 2680267.8 673555 810618.5 1250426.7 799489.7 1473899.2 1715114 1089864.5 692169.4 0 3887597.9 1257338.8 0 1493417.6 992651.1 1267583.3 0 2371538 0 1513129.7 1974001.1 1368443.3 0 0 0 1355169.5 1434278.4 3328500.2 1187093.2 670617 997764.2 580333.2 943415.6 2042381.7 809649.1 907009.9 400347.7 875809.7 193220.4 1669304.5 1295339.9 1223764.1 1041702.1 1957402.9 1491894.2 2339000.8 2165352.2 1294178.7 2212124.9 768852.8 1826939.5 218603 416679.4 277488.5 1769605.7 803783.7 625781 1375567.7 2109553.1 4056385.8 664106.5 660165.8 1772386.1 1180265.6 463844.9 780664.4 1026597.1 1550381.6 1032415.4 1539213.8 231138.5 0 1241902 0 809836.4 1870524.3 674054.3 1903004.4 1234907.1 89757.5 617455.3 738100.5 1614093.5 655212.6 1423099.2 2239249.6 0 0 1965510.2 2006741.1 1352308.3 927653.2 715257.8 1835395 849038 902391 455654.2 626924.3 1779432 999998.1 1200731.6 2283947.3 1704433.3 2486146.4 2800485.2 462678.9 1585447.1 1768753.7 1207349.6 73172.6 0 1025529.8 2802867.8 632146.2 1052438.1 1517215.2 1051783 2416221.5 3225349.5 1508303.1 1656007 1663073.2 0 1336712.1 2866876.3 1342303.4 2307233.5 1901648.2 438316.2 732618 2041020.2 1528784.2 0 1435791 1008951.2 0 0 696423.1 0 0 2334868.2 2073852.4 2028633 1348063.9 356840.2 708110.5 894280 1042171.5 343174.9 424182.8 1169176 466513.1 536288.5 836291.8 3506164.7 1875460.2 1802214.8 744266.4 1469034.7 2312597.7 1734097.5 2236378.2 1337858.7 2229731.6 1361255 1785396.5 2375470.3 3704847.6 702711.1 320315.6 1472249.6 1880363.8 1149343.6 958788.6 1099378.1 1244299 1185978.3 1565794.8 549209.1 854675 652804.7 806788.4 757642.5 850736.6 873687.9 657551.4 738141.2 634017.4 898287.3 1245204.3 1032155.6 559182.5 818661 1181361.6 4327073.5 861349.1 816670.3 954672.1 1213350.1 2408471.1 1302439.4 1117628.3 895625.4 1017141.6 1365342 1011629.5 1198144.9 1738876.7 1521392.2 1270547.5 1104106.8 831563.5 1580658.4 1009033.5 1050244.1 749153.5 922195.2 977039.1 957929.3 1119377.1 1098701.8 924161 936284.6 1533957.5 1189221.9 921654.3 924279.9 2608963.4 864241.5 1083255.3 998464.9 1985590.8 901608.7 1031194.1 2624678.7 2408216.1 1493193.1 825611.1 106.5735_294.4 - - - - - 106.5735 294.4 4 106.7259_224.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3495401.8 0 0 0 0 0 0 0 0 0 1577546.3 0 0 0 0 0 0 0 0 0 0 0 0 0 719799.9 0 4332647 0 0 0 0 0 0 0 0 0 0 0 2620639.1 0 0 0 0 0 3157920.8 0 769552.9 583803 525760.1 389978.6 2481275.3 0 1866194.7 1680544.7 837744.7 1004498.1 1723040.7 1194495.8 882273.4 708084.2 1318294.6 3537947.5 1452779.6 281688.5 1171575.9 1131434 1710672.4 753289.4 742461.2 1155654.8 1560273.8 3543766.3 1081748.5 2563146.5 3341654.4 1958386.6 0 1734883.5 640573.6 3298642.9 1424295 561535.4 1662721.3 0 583475.6 1544582.1 1271286.4 0 780791.7 646104.7 2457442.2 569701.8 0 1526522.8 980093.8 2716139.2 648867.3 918917.4 742128 545108.5 551926.8 1582290.6 0 745904.9 685107.5 5189873.2 1163137.4 1162931.7 711234.7 0 2058527.8 711470.4 1804794.8 3981620.8 0 0 725101.5 920867.4 1302262.7 1243260.4 1811251.8 0 0 1042364.8 1325679.4 0 1048400.3 1988547.1 1077850.7 937241.3 965375.4 1604360.3 3429451.3 1767989.3 1003573.5 1146100.2 1388340.1 6485427.4 1121090.6 1229256.7 0 893832 1037774 0 0 0 0 0 1204529.5 1522585.7 1136404.1 958639.6 3072868 0 1069864.5 1067047.7 1167865.4 978433.9 0 2116821.5 0 1036882.4 0 906525.2 1142972.8 1302292.2 1144626.5 0 1775848.7 0 0 0 0 0 2055582.3 860701.9 0 2649231.6 629973.6 0 0 478083.9 3556190 666230.3 812211.7 0 1880351.2 1684929.8 1122559.6 0 594190.6 804884.1 718445.2 2431067.9 0 0 876127.3 1396287.4 0 0 841367.3 0 2309976.9 0 0 681446.7 0 3290288.9 0 0 2074279 650702.9 0 3143106.7 0 0 0 0 0 106.7259_224.3 - - - - - 106.7259 224.3 4 106.9228_20.1 470334 877784.2 581815.6 449339.4 424229 521976.9 1694095.4 617864.1 943858.8 464881.9 513050.6 594371.2 2039370.7 1790191.9 1662681 494795 545274.5 486663.8 528346.4 528068.5 1984536.7 1897654.9 1923819.1 1839009.1 528785.3 434008.4 434508.5 451969 544760.4 1993510.1 461887.5 476445.2 2957038 429538.5 632745.4 467227 2088082.3 505910.9 483879.1 501801.1 3133434 1889240.3 2784758.5 1574714.9 389085.2 470896.8 504226.8 1734377.6 499956 441059.3 386482.4 0 0 0 612948.9 484897.1 712912.7 684563.9 634506.6 633985.9 714660.1 645491 600704.7 583714.7 620247 666604.2 638003.5 679217.1 813225.4 576199.8 2324601 2084244.1 2021306.7 610470.4 0 0 674240.8 765751.9 639113 585246.5 646093.9 672686.8 912095.9 686630.1 595870.2 597680.5 3396846.7 571258.1 599302.6 523648.3 2393252.2 1935366.4 3425103.2 591992.1 2112285.4 538207.8 530687.7 390782.2 398935 1904167.1 0 512976.1 459860.9 1939832.6 649323.9 629562.3 641848.9 564972.2 602651.3 577943 607858.7 523221.2 561357 551194.9 592210.5 600209.3 712637.9 2818555.7 1653382.6 1484519.5 2611322.4 1731008.7 522543.8 442321 585135.9 606139.9 2074623.1 568970.4 3990391.1 555023 548393.7 608603.8 612327.1 597096.8 1694932.4 553349.8 544181.2 0 584064 544452.5 603313.2 536442.4 1530114.7 2662412.1 631742.4 706331.1 1104770.1 0 0 178383.5 317369.5 1804408.7 1841148.8 249312.3 276329.4 1662525.7 1582900.7 218273.3 1802253.6 333733.5 2856061 305893.5 2131739.2 1034131.2 1152452.9 297480.3 1718609.1 1729362 309272.4 328194.3 845822.8 283265.3 1192794.3 312008.2 2003264.3 2030614.3 2536030.3 284461.5 1033761.6 1068185.2 2127312.8 998487.4 264025.1 1136857.4 278568.8 2656671.5 242835.9 2078376.9 255058.4 1838158 1989629.7 1107372.7 261256.7 283429.2 296465.4 1002596.7 266593.6 286325.7 359426.8 414029 401085 542565 832266.1 2902807.1 728221.8 2773498.5 909731.4 843889.6 817656.7 932381.5 773752.2 761722.7 987228.2 779998.2 905404 821435 724636.1 634705.5 836796.6 889471.7 722403.4 874775.6 693716.2 239863.6 744050.5 859907.3 846408.4 835890.8 773785.9 1018622.1 861275 3012771.6 693766.8 685310.3 0 3340497.1 2951400.8 756690.8 780671.8 838089.8 720158.5 703396.7 709308.8 729751.7 718250.5 689546.4 782984.8 106.9228_20.1 - - - - - 106.9228 20.1 4 107.026_133.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96909.5 81710.5 0 0 0 0 0 0 0 321322.7 220312.7 105224.9 0 0 0 0 0 0 0 0 0 0 0 0 204506 0 0 0 105953.1 210873.1 179109.8 0 0 0 0 172932.3 0 58197.1 0 279359.9 297731.2 0 0 0 15995.4 51327.5 0 0 0 0 0 0 0 0 0 167482 0 0 103203 0 216239.9 0 106556.6 0 252661.2 264828.5 0 0 0 0 0 169779.2 359184.5 0 0 208185.5 0 310098.7 0 293751.2 255166.3 105442.5 0 106202.7 0 0 277473.3 192807.7 0 103323.9 0 0 20261.6 47531.1 0 0 347170.8 31440 0 0 187340.2 275755.2 100255.6 0 0 0 219317.9 0 0 227557.9 127301.3 0 0 380581.5 0 316283.2 0 0 0 0 262246.6 135897.3 47610.9 0 256274.9 0 39246 0 103325.8 143388.6 268707.2 39906.3 0 0 0 205936.5 158694.9 0 176160 166325.9 0 134960.4 29936.6 0 0 0 191970.9 158119.6 0 321953.2 36932.4 0 0 0 0 0 113606.3 124918.5 335608 80086.1 184885.3 0 0 98618.9 227073.3 0 60163.2 48933.7 220004.8 0 0 121483.9 346374.9 235691.6 0 398037.2 260261.1 190827 108443 91792.1 97043.7 0 0 243266.5 0 226128.4 234193.2 29688.9 37782.3 0 0 107.026_133.3 C01412;C02845;C10963;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;Terbacil;12-Epoxybutane;1-Butene oxide M+Cl;M+Cl;M-2H;M+Cl Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA;NA 107.026 133.3 4;4;4;4 107.0502_31.9 12716038.5 7761422.1 8280717.7 9705983 14813511.2 10553977.7 20546823.7 11278417.7 0 10155534.3 8281529.6 5598477 17891167.3 36005903 224929.4 5682914.9 10473535.4 19001816.5 4420055.6 5816856.6 7098391.1 16004740.2 19506419.6 33613434.4 33713336.2 9636598.1 10129324.9 1397276.7 14828757.7 9068068.1 14480511.3 13433453.8 14446871.4 4520837.8 43747431 11953292.3 35436639.1 33649602 38731586.2 29991717.1 0 7095089.5 125891.9 6527776.3 12518555 18388959.8 6352656.8 33936358.5 9565064.8 9019133.8 11390769.6 12557901.7 9621323.9 9996383.9 26646682.5 12308964.2 2333436.4 966808.1 13651934.3 24092081.9 18491698 21330685.8 12853189.2 32120504.9 18989817.4 1948335 5240165.1 3741889.5 12936919 24725267.4 16358579.2 41931588 15417848.7 3655796.6 10272041.7 11867088.5 37356579.8 15432905.2 1341627.6 10706478.2 1344234 10124664.3 19280532.1 20052876.7 1385032.6 3508348.5 435680.6 15959924 30134461.4 23025868.6 36929917.7 125664.5 24264434.7 4892854.1 20381736 2279436 587701.5 13714447.1 13423890.7 15681247 12115849.2 11587921 11658833.2 41272803.5 10179579.9 10969782.7 27297486.8 25148333.2 8577741.8 15718569 7430389.3 2120497.8 8047286.2 7458424.4 4161360.6 29263378.1 54882157.9 13946776.8 26857631 16587256.6 4796019.5 15869845.9 4436921.7 13002498.8 26761072.9 6585449.3 9403721.8 2859898 3298337.9 14228978.2 8415326.9 2961708 11088757.7 2470320.5 7404389.7 3041745.2 28489297 16613770.1 15906398.4 10816975.9 24306231.2 37400250 4191073.6 4951056.7 29626868.5 7338040.2 12923590 13210185.9 11354090.6 11202922.4 10432795.2 11264731.8 1459586.1 31847898.4 10603432 10228842.2 1499457.2 1862437 1386249.8 18198529.6 9253196.8 15041313.5 2990774.4 18804038.8 63277834.4 23635979.3 8427033.9 28239010.1 31502876.2 1178827.4 16549185.9 24305514 9358373.8 9378313.5 11364098.8 27242540.1 3573223.8 21317482 14732576.1 11733943.4 33893798.4 20510245 28957573.4 23354368.1 7592292.9 3881583.8 2206946.7 29059349.5 14278746.6 10541294.3 14095510.4 2878640.4 2074165.8 7214815 1939548 11904211.2 15871524.9 10886446.3 12197515.1 7997883 7516309.8 6212722.2 787111.3 1909411.9 31223732.9 1049417.5 28405249.3 15520702.4 6926414.2 14278417 47091585 47799132.4 18363971.7 1857498.4 28575747.9 9347078.6 7897641.2 29448097.8 20939849.2 32525710 2040009.4 27175736.6 7018198.9 6521640.7 1738146.3 11831738.4 8959608.7 29562400.8 14077249.3 1177380.7 28543444.6 1306954.9 27380073.4 13536347.3 12521953.1 7956630.6 21334286.2 14321615 19725362.8 15097558.2 14146999.8 3211404.8 1996503 8611645.6 8062049.9 10302225.8 12683225.7 107.0502_31.9 C00556;C01403;C01467;C01468;C01542;C03485 Benzyl alcohol;alpha-Hydroxytoluene;Benzenemethanol;Phenylmethanol;Phenylcarbinol;Hydroxymethylbenzene;Anisole;Methoxybenzene;Methyl phenyl ether;Phenol methyl ether;3-Cresol;m-Cresol;3-Hydroxytoluene;4-Cresol;p-Cresol;4-Hydroxytoluene;4-Methylphenol;o-Cresol;2-Hydroxytoluene;o-Methylphenol;Aromatic primary alcohol;Aromatic alcohol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N;InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N;InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N;InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N;InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N;NA 107.0502 31.9 3;3;3;3;3;3 108.0067_135.4 888048.9 347237.3 415597 370353.1 679171.9 671018.7 311412.9 759263.6 834639.4 581702.6 762837.9 259027.7 614636.6 645719.1 0 529711.6 930023.3 538362.3 452331.6 700613.8 426815.9 543663.1 804293 287380.2 1002575.8 143247.7 396671.6 667083.6 450782.4 287794.8 419064.9 968473.3 838468.3 478955.7 489803.2 832182.9 624184.8 649848.1 419078 249120.3 384005.9 352684.7 504894.9 287620.8 325652.4 658572.6 440619.8 360725.5 204408.2 245111.8 381903.3 406974.1 323647.2 169411.7 942655.5 734314.1 876027.6 621714.9 571327.7 759394.4 542058.3 376107.6 563563.3 980105.1 574379.2 1019776.7 645131.5 823398.6 483406.3 566713.3 537078.1 635722.1 668340.4 246433 140557.1 230466.2 431711.9 560287.7 501752.6 461646.3 668908.2 477711.2 447108.4 428346.5 632503.9 274090.7 375434.9 530527.6 233918.5 605157.8 431189.5 955212.3 610021.8 474916.9 610248.5 333495.4 406966.9 307774.4 266335.8 178120.1 395216.3 136250.1 282306.8 209662.3 458744.2 194832.6 573454.6 308259.7 493651.1 434796.7 649394.7 403977.3 695505.4 392000 882153.6 720013 697636.4 644722.1 574174.3 406352.6 474767.1 480763.2 466762.1 180660.8 740575.7 962746 606128.8 597325.5 747266.8 635496.8 307476.9 758183 316083 590537.3 255690.1 740348.3 402027.1 181785.9 732062.7 470236.9 733175.9 745914.9 1007358.4 297833.3 425913.3 703453.7 487763.3 358692.6 292104.5 590157.7 179259.8 269689.9 444670.2 424553.9 527772.4 306695.4 653090.1 633834 268100.5 281156.5 406780.6 542555.3 669901 572994 616126.9 841079.3 883299.9 622426.6 223426.8 690250.1 466736.4 629951.4 573344.1 336079.4 230204.7 540393.4 757386.7 518213.1 674435.2 905594.5 366946.2 344074.1 171041.6 428909.7 753690.4 551041.2 1300706.4 587220.4 564359.5 566871.8 200309.2 780238.4 732069 481210.6 502407.7 699606.9 457380.2 237097 560450.1 614089.6 434876.1 473273.7 585942.2 727768.3 965210.3 272034.5 639357.6 337866.1 539059.8 515883.8 474032.8 229917.9 439871.2 773436.9 321117.7 637629.9 747602.3 653748.6 740808.4 667438.8 419867.5 460125.9 182533.8 188113.7 613997.7 1043298.1 1178282.8 310555.2 484389.8 685495.7 590615.5 193066.8 495108.8 656806.9 390887.2 517267.5 370640.4 454585.4 348836.2 556806.3 685126.7 752814 483351.7 251042.5 651630 239213.2 292629.4 108.0067_135.4 C02218;C06695;C20253 Dehydroalanine;2-Aminoacrylate;2-Aminoprop-2-enoate;2-Oxazolidinone;Aminoacrylate;(Z)-3-Aminoacrylate M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-N;NA;NA 108.0067 135.4 4;4;4 108.0456_138.9 340439.9 192943.1 557974.4 481962.1 211383.5 208849.3 292129.2 319797.4 295713.3 425590.5 341454 282225.1 524309.8 334461.6 401536.6 264400 219579.1 295924.7 283299.4 424786.6 292817.3 222997.6 273852.4 202355.1 285050.7 292717.2 304644 232876.4 354411 230844.5 605535.1 330884.9 378475.7 142161.6 321761.7 237914 264620 334885.2 185270.8 364488.9 423062.1 497696.4 216810 611608.1 182476.6 504114.8 436483.9 305642.5 481886.7 501286 452150.3 325785.3 235270.2 265316.2 342168.7 358458.5 185447.3 354492.4 495510.8 257303.7 403034 270869 476144.6 245657.4 411549.5 418096.7 291578.1 120692.1 542386.3 251218.1 506073.4 239550.9 248267.3 255152.4 157624.1 296102.1 477123.8 582083.4 228690.6 212507.4 542837.6 167441.7 401944.3 266837.4 344214.5 462432.7 331222.6 268013.5 528966.9 504644.8 285448.5 367545.5 405551.6 190548.4 238918.9 572896.5 234197.4 421755.7 343919.9 386301.2 551830 237531.3 332390.4 195222.5 415326.1 573003.8 338108.7 346396.9 302045.7 147767.7 480778.1 312317.9 301576.6 335815.5 518774.9 263458.3 360383.1 430723.9 306852.8 262585.9 233422.1 217195.9 368463.3 300226.8 537431.9 430614.3 201638.4 433093.9 136958.8 662161.9 393748 472482.3 294083.7 368549.9 241619.4 254393.8 462706.1 191623.5 272204.7 264237.5 187675.3 342859.3 296189 381258 194206.2 508686.9 483927.3 311011.1 432889.5 281138.5 338364.7 304710 168921.7 454113.3 243315.9 311307.6 541252.7 494979.1 228368.9 546129.8 333189.6 465242.7 355565 108722 312565.5 353323.3 170982.4 282980.4 503608.7 362743.4 369848.3 380418.4 365897.1 183404.1 93379.5 505040.1 413180.9 360827 540637.4 521301.4 411082.2 262061.7 358092.7 158317.6 285428.4 394766.6 269869.1 218915 161362.9 421768.3 361375.4 582697.2 352760.3 324618.1 424012.1 304220.4 263192.7 234762.4 446108.4 467802.7 237838.1 221239.5 261146.1 337609.1 256743.1 355821.6 220869.2 294426.7 214981.2 279691.8 540368.7 391316.1 173549.4 454381.7 442833.7 513771.4 240958.3 522454.2 215575 492154 562623.4 382737.6 356096.3 371333.5 458680.7 215123 390128.8 405641.4 314104.7 460107.2 467987.8 306866.9 365759.9 528872.5 169128.4 200257.6 476393.1 110277.5 393087.4 177595 251626.2 283567.7 259832.5 184116.4 505400.7 377791.7 339988.1 108.0456_138.9 C01987;C02372;C02720;C05058 2-Aminophenol;2-Hydroxyaniline;2-Aminobenzenol;o-Aminophenol;4-Hydroxyaniline;4-Aminophenol;p-Aminophenol;4-Aminobenzenol;Hydroxylaminobenzene;(Hydroxyamino)benzene;m-Aminophenol;3-Aminophenol;3-Hydroxyaniline M-H;M-H;M-H;M-H Multiple NA;InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N;NA;NA 108.0456 138.9 3;3;3;3 108.4537_293.9 324215.2 330832 314369.4 427493.4 1277041.8 892325.2 828052.2 932330.6 1025696 671409.7 383219.7 225882 371948.4 288077.6 781882.6 211419.1 2547049.3 397671.9 328414.9 571850.7 340979 732406 0 850565.3 216885 316496.6 662738 449529.5 325671.1 494775.6 997337.6 1271858 305877.7 168210.1 362970.4 1246412.9 313878.5 368437.7 885981.3 309566.1 851392.7 303137.5 379419.8 211795.2 1289576.8 725713.2 209937.4 271520.1 379690.7 219774.5 526406.5 283572.1 601946.3 139338.6 470583.4 222154.8 1114127.2 924522.4 508235.4 806081.2 750354.9 182865.2 424360.4 517511.3 287645.5 273005.8 649806.8 643906.9 1035992.1 0 202903.5 0 108039.5 1485297.2 0 0 916109.5 779427.9 0 0 0 0 0 0 0 512751 0 0 2107230.2 0 0 0 0 664344.5 0 0 0 0 0 0 0 0 0 323942.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521010.3 0 0 0 0 0 814688.3 0 0 0 0 0 0 0 0 335034.7 309100.4 262280.8 354905.3 1307236.4 251586.2 334879.9 1190393.7 450665.4 1508360.4 509021 0 258062.8 0 380927.4 448199.7 269070.7 303144.6 493856.8 390967.5 411013.2 444033.8 275441.4 417210.4 295362.6 603623 2697638.4 453009.4 473010.6 749288.4 732099.2 440425.6 423351.4 588550.8 598039.6 685845.8 706937.7 624094.9 783168.5 635994.3 666617.9 534798.6 497982.6 639094.1 387036.4 356567.8 516578 296724.6 232155.2 167570.4 282876.6 317554.4 543008.4 837881.3 555281.2 709613.5 915167.7 368469.2 757652.5 587903.1 682660.9 990451 526198.2 605748.5 319552.3 645529.2 636161.1 761278.6 235981.5 622443.1 466374.9 349730.5 840367.7 392362.9 546715.7 833666.6 634969.3 317899.2 401599.2 755096.8 768246.7 686805.5 172863.6 469414.8 1924120.2 381152.7 448841.7 345781.8 1208764 500269 686249.4 280306.3 322139.6 741846.9 810642.1 108.4537_293.9 - - - - - 108.4537 293.9 4 108.902_29.3 29410954.1 106636936.3 85575928.9 81564613.5 30977439.7 24341390.3 37736716.5 31455318.1 37213472.7 36608937.5 37721025.4 27948705.6 31169980.8 35317548.3 38902651 35458594.5 29382383.2 31501977 35410894.2 35634964.1 34668302.8 33358708.7 41714650.6 31955137.1 36184016.9 75974618 79712548.8 69978439.8 22924941.8 38769181.1 35174184.3 38926420.3 44707684.9 34021299.7 32080108.2 35173917.8 37424020.7 35003993.4 37741524.3 36745102.1 28086358.9 38664833 39886569.9 31623315.6 30618920.6 29400910.4 26701987.6 31625388.5 97947706.4 92308245.6 87415270.1 92970331.5 60257811.3 51908504.9 38534612.7 44171765.5 29505920.7 30189720.2 24800123 31991914.2 25665904 34708181.1 39164124.7 32983620.9 23502627.5 27103162.2 30009374.5 38731014.4 23603426.9 26763510.9 41013534.3 61428902.3 40730665.7 31361237.2 62422151 68825282 31918073.1 30663745.8 30238594.6 28308773.3 30846840.5 23016506.6 29698752.8 39805202.7 32282168.3 34872659.4 42814071.9 31341579.1 33848408.2 67939422.7 38346302.3 41497577.8 101694570.1 34735067.9 37356984.3 37745004.5 44741871.3 92181186.3 71147294.6 97712350.2 90755483.8 65669050.9 71963487.1 34786296.2 26966933.3 30430703.1 29884038.4 39475951.8 30354789.4 30787301.6 32830104.1 35366499.4 33156165.4 45870042.6 27183142.4 31304216.3 34710889.8 38411442.1 40813054.7 44235561.2 35637930.5 33845316.2 40006257.3 76737868.8 36102001.8 39269210.2 37567862 38380033.7 36774572.3 34883645.3 39478032.1 46761625.1 36477781.1 39076882.4 43524476.2 43278478.6 34936045.9 17008173.3 32811688.9 35675540.9 37437707.8 33716091.8 41831392.2 38812789.1 39840711.1 32982305 97931185.1 97734763.9 114844691.4 95080755.7 78243831.7 108247643.3 45803366.2 31618884 24426522.4 36663106 35571383.3 36613454.6 56116572.6 26488993.2 38541656.7 36205841.5 37855769.9 38432536.2 40159308.6 31581245.4 37365044.4 33920858.3 35785885.8 28431878.5 32723135.2 29825080 33601353.4 78178045.5 104500299.6 32958647.3 32566027.5 29187906.4 32590156.1 35389129.1 39073467.6 35578357.1 32431408.7 32013538.6 34601889.2 35165581.8 31963848.3 42177755.7 29967893.7 32681893.6 35616644.2 29676021.8 34048122.4 31724759.3 32899284.5 36075403.3 100121912.6 64299216.5 79296497.3 87464921.9 74747585.3 79175578.4 30861291.5 35557644.3 32538960 34346434.2 36342816.6 27927376.8 32110578.6 32435650.8 31962032.9 31318084 43400555.8 30072638 32761382.6 29104465.8 32270342.3 31548042.8 32846187.2 36307945.8 35314801.9 34094815.3 62215692.3 65408171.6 33902338.4 30815431.2 34842486 31719870.1 35937228.7 30405516.4 31013042 82122318.7 35094548.6 36485224.3 23180229.4 34536939.6 36639846.4 31122648.6 35687287.7 35151735.9 33915230.7 35565057.7 39269046.7 94897181.3 92668379.8 114105490.7 38819976.1 108.902_29.3 - - - - - 108.902 29.3 4 108.9198_20.7 722934.9 731234.6 0 882013.8 668430.6 766338.6 1779101.1 762512.5 705698.1 675499.9 1810198 773225.6 747700.8 1704397.2 4175566 1544346.4 764831.2 1834709.4 1074977.5 741294 1936200 1718140.2 3183046.2 794116.5 757106.4 806358.8 657774.1 876239.9 759166.8 3250570.6 1801195 701864.6 776281.3 696325.3 1844028.1 727087.1 1860184.8 2091168.9 719774.1 3298750.1 4038445 794488.5 3960239.4 1706173.2 638169.3 692992.5 706863.9 1718328.6 732372.6 677327.3 0 0 0 0 807209.4 2781855.4 877777.2 838563.3 852984.4 802891.2 957615.9 829934.7 787309.4 785914.1 812531.5 853463.1 860790.4 2703421.4 970340.3 861256.1 2170726.9 2233963.7 2003115.1 2076991.2 0 0 871860 921725.4 801310.2 776071.5 880129.5 893347.1 1065504.9 872027.6 821695.8 881573.5 5073267.8 717063.5 768332.5 743489.6 768871 3037702.3 3138053.4 1973051.4 3274978.2 706470.1 790617.7 0 0 0 0 0 0 3239357.6 670588.1 726859.7 715094.7 658259.5 724665.7 653694.3 691599.8 631440.2 881244.4 2178429.1 711692.6 726023.2 856053.8 698945.4 745043.7 3125719.3 1827064.8 813579.4 3648774.1 525987.6 814642.2 3405253.5 2707252.2 2106231.6 720581.7 671590.7 638428 3323627.2 727148.5 2114526 1998748.3 634299.8 646480.2 0 2175360.4 645944.8 747933.2 1792157 2018473.9 1840426.6 771733.2 851613.3 0 0 0 0 0 2486873.8 1908224.4 782965.9 663206.9 2853576.9 1944588.9 1466821.6 1845986.3 996985.5 2688951.8 1062339.2 1050012.7 2575938.5 1116335.3 39622.7 2661444.7 1914899.5 1230916.6 2208865.6 2621935.1 2652.3 1989416 0 2580403.9 2252737.2 2471605.1 0 1865418.5 825115.2 2983461 1515475.2 1896490.1 731279.5 0 1712338.8 128995.5 2214826.1 0 1907500.3 1860213.7 959614.3 0 902417.3 2250172.1 3207895 0 0 638734.8 0 1576408.7 0 891258.2 2575405.3 706243.5 2580291.6 1036720.5 865625.6 848058.4 1490610.8 781259 755552.7 893815.2 744797.8 832945.6 773147.9 743944 717694.2 2466965.9 825480.4 4055827.4 808108.1 2078702.9 0 796013.9 801927.9 2411494.8 812515.4 793497.4 1019151.3 1169667.3 3863314.3 740569.6 2474749.2 0 1017834.7 727708.7 731957.6 808617.9 841417.8 837279.6 2617525.6 3942443.7 857227.2 713131.7 0 2299445.5 108.9198_20.7 C18902 Methylselenic acid;Methylseleninate M-H2O-H Unique NA 108.9198 20.7 4 108.965_226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1573052.5 0 0 0 0 0 0 0 0 0 0 0 2583128.3 0 0 0 0 0 0 0 2460056.4 565789 0 0 0 452027.1 163535.5 0 408102.3 267846 612802.4 1164096.2 612185.5 218437.7 93703.4 196762.9 62014.5 203155.6 2068838.9 289384.4 402700.8 247616.2 159540.2 446371.3 307867.9 0 49556.1 86205.4 23406.5 491631.1 0 722302.8 72674.7 595563.8 267660.7 508682.1 250979 1128853.5 239297.9 124503.4 344884.8 183524.9 705350.2 0 0 270868.3 119082 309488.8 202430.6 0 177637 259362.8 0 665322.6 632108 0 207457.2 2568721.1 804809.5 0 236738.9 0 223505.3 124937.2 762824.6 0 0 9024.6 45720.9 0 299806.4 0 3202753.2 2489907.7 0 1553596 0 0 0 0 0 0 0 0 0 2066895 0 0 0 0 0 0 1315182 0 0 0 0 0 0 0 0 0 0 0 0 549359.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.965_226 C14430 Dichlorvos;22-Dichloroethenyl dimethyl phosphate;DDVP M-2H Unique InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N 108.965 226 4 109.0295_146.3 915723.6 393127.5 273513.9 311547.2 282174.1 195580.4 319212.9 211427.3 311970.5 300344.1 314595.1 202587 217697.6 288170.7 279050.5 292976.9 271541.7 192925.3 262039.2 269456.5 365965.8 295679.8 238612.9 271929.9 223672.5 169811.7 221022.1 214892.2 235455.9 243239.9 328611.2 251720.5 222572.6 160331.7 313049.6 264892 318488.7 324458.4 257296.1 206838.3 291680.5 322052.5 431178.6 285506.9 343644.9 205897.5 234894.5 301879.8 280453.9 350710.1 316073.7 348952.6 210053.5 160365.9 354132.2 147277.7 404851.7 266695.3 434330.8 340065.1 373808 294950.7 289809.7 172706 286462.7 97116.5 388269.5 142214.4 458491.8 388677.9 203851.2 499237.6 146603.9 584402.4 405599.9 177437.5 201869.5 292623.2 270426 351653.3 316498 245542.5 308526.5 175140.9 138806.6 271460.2 301933.5 328381.2 330208.7 292879.5 189639 350154.3 301177.2 368309.5 164095.6 265026.9 243238.8 336444 154450.3 302572.8 200829 325869.7 259613.9 300106.1 296591.1 317598.8 195899.2 277289.6 345523.9 281906.9 457911.2 189159.7 268168.2 307480 168778.2 331740.9 473520.9 255545.5 78476.7 382327.6 250710.7 385181.2 347261.5 180294.8 145612.8 386232.8 195426 255919.4 109121.7 200654 167307.7 306034.4 172245.5 399407.8 289098.2 274064.8 303458.5 211298.2 307861.5 381873.8 320963.4 74204.5 407912.1 286847 293529.9 450242.6 284938.9 352474.7 373785.8 265332.9 349562 252126.1 136916.5 191733.4 242479.6 299429.6 249907.6 339835.7 438116.5 340950.2 424231.1 326411.4 420343.1 344692.2 185398.1 342934.7 274742.8 501044.1 221642.9 360727.9 227120.6 326343.2 66298.3 305069.5 250928.9 298811.7 299908.6 366598.8 438009.4 262204.4 306624.4 314901 155213.4 313579.8 353844 344098.6 88229.3 449012 470392.4 56715.4 174692.6 382126.3 327349.8 179573.3 333580.6 125542.5 320138.3 193723.8 250032.4 492385.6 411813 213536 281182 153261.9 269146.4 202423.4 346369.4 336465.3 424225.8 223034.8 174033.1 199992.8 448915.8 319088 299893.3 530765.4 472578.5 200963.1 304200.4 141522 257172.5 277645.6 339543.9 234214.2 402392.7 301334.9 266642.6 148891.5 196705.8 385034.1 304100.2 265579.6 149030.8 224885.5 366498.1 214338.2 234756.7 227891.4 538356.1 287631.3 170237.7 215821 193444.6 401909.3 217413 381899.2 309413.2 109.0295_146.3 C00090;C00530;C01751;C01785;C11115;C15571 Catechol;12-Benzenediol;o-Benzenediol;12-Dihydroxybenzene;Brenzcatechin;Pyrocatechol;Hydroquinone;p-Benzenediol;14-Benzenediol;14-Dihydroxybenzene;Benzene-14-diol;Quinol;4-Hydroxyphenol;Resorcinol;Resorcin;13-Benzenediol;13-Dihydroxybenzene;m-Hydroquinone;Benzenediol;5-Methyl-2-furaldehyde;5-Methyl-2-furfural;Catechol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N;InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N;InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N;NA;InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N;NA 109.0295 146.3 3;3;3;3;3;3 109.0408_108.2 742147.5 284344 148368.8 144601.7 161157.4 147719.6 146191.8 216995.8 137619.6 201777.4 153596.3 190518.9 245190.7 212754.5 163613.2 285961.2 163222.5 258607.1 330397.7 514351.1 300377.3 220263 409104.4 319863.2 249785.9 252044.3 214935.3 218798.4 300733.5 165058.8 186750.6 182842.4 227869.5 186206.2 179047.8 226123.2 200589.2 207651.8 310736.4 388184 323553.8 251873.5 436338.2 206290.5 120736.2 362881.6 209993.1 214224.1 326261.8 304897.6 237779 166640.5 109537.8 238415.2 239642.2 425863.4 193528.3 156292.4 346956.4 145318 458924.1 396423.3 408439.7 124439.8 333089.8 347145.5 175993.4 342932.1 425602.1 271348.3 188087.9 389921.3 230387.7 178812.7 123726.5 125299.2 274737.4 158056.6 169735.6 257937.8 125374.8 311219.8 407840.3 207007.6 155607.7 329116.5 85586.9 423145 334114.3 137180.4 352837.3 272314 125616.6 217753.6 252899.7 292081.4 358454.2 299756.1 151425.2 70202.4 259807.9 79726.3 155501.7 295177.7 471191.8 92311.4 292897 342608.8 90476.2 102327.8 378900.6 296756.1 355357 469401.5 136542.7 196525.1 315568.5 108857.8 162752.4 350316.5 287745.9 239403.1 390615.5 225237 143889.3 457174.5 79575 214266 193364.6 216114 166480.1 324410.9 256518.5 359721.6 430154.1 238027.8 262678.2 182169.8 105188.5 265218.3 210187.2 393128 274809.3 128823.6 254046 184644.9 268613.5 332373.9 282924.3 92251.5 270022 152740.2 489180.4 254454.7 137836.9 365361.7 356573.7 245918.7 180588.2 238147.1 213240.8 241156.2 537103.4 201529.8 342714.8 313771 216725.7 217136.7 346300.7 196630.5 256733.4 0 416852.3 196305 238974.2 297203.9 246112.8 120705.6 150300.8 231559.5 459648.9 240732.3 110351.9 259382.6 225230 419836.2 422811.7 0 151076.1 52785.5 221679.1 109462.1 244294.7 205566 319469.9 105934.7 249449.1 350780.5 187604.5 250968.7 116068.4 206563.3 245482.8 317952.2 163599.5 492554.5 200930.8 134838.9 298227.8 108635.1 452817.5 224218.5 143636.4 258722.6 317611.3 165331.6 161578.6 336029.6 323007.9 443388.5 331570.5 78892.2 113610.2 76968.2 213365.1 333367.3 333413.5 248653.4 246029.3 404174.3 364142.6 276934.8 215731.2 307784.9 176168.2 55773.2 388430.1 182886.3 246715.8 349988.1 458528.5 105833.5 258366.3 277499.1 243981.8 242271.7 203670 109.0408_108.2 C02560;C05130 N-Acetylimidazole;1-Acetyl-1H-imidazole;Imidazole-4-acetaldehyde;Imidazole acetaldehyde M-H;M-H Multiple NA;InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N 109.0408 108.2 3;3 110.0248_136 991423.3 719857.9 256448.3 326570.1 264402.8 447709.4 205775.5 245655.7 257506.2 392571 323184.1 254029.3 216572.5 161032.8 172945.4 330041.4 290386.9 233873.2 219609.9 493148.4 385009.8 383585.3 365971.5 212732 346407.9 299459.4 192836.6 348016 220470.9 216699.3 334528.9 291904.7 269643.3 350482 307214.6 296759 392832.8 257578.1 230010.3 351048.8 274782.5 304294.5 289319 280017.6 224032.1 305794.6 315677.4 262045.5 224307.2 302365.3 292705.1 249774.2 317211.2 216077.5 252029.3 445821.9 372811.9 203638.4 391591.5 433550.8 159681.2 433849.7 248631.2 431318.4 465003.9 151918.5 618398.5 369271 102678.1 447459.4 689717.7 330009.5 214612.6 567687.4 425177.1 199877.1 194180.7 143162.5 224686.4 389847.1 226250.6 190346.3 188875.2 150293.9 304976.4 407812.4 219133.6 139414.7 243127.9 300606.5 324344.8 277854 312722.5 291030.7 287478.3 459080.9 171987.9 329678.6 293444.1 372857.6 277502.5 353161.2 171071.3 221151.6 213910.9 510796.2 310610.2 355512.6 517488.5 246230.3 140980.3 166880.2 417790.4 186379 310905.5 185808 379943.2 290201.8 642332.8 283289.3 200440.4 333341.2 217634 359388 434747.6 453675.4 165037.2 145866.6 288074.3 254209.7 280170.1 294877.1 284840.8 327662.9 553275.4 272472.2 544577.1 129218.5 435272.7 98764.6 269872.2 466977.8 331003.2 342496.3 453762.6 214280.4 197286.1 257555 388738.7 416544.5 266475.1 224370.7 311966.4 307505.8 315908.8 426504 503804.7 220759 252085.9 231414.5 87981.9 347616.9 171216.6 113657.3 529412.2 116882.9 358007.1 444154.5 242911.4 300151.7 412442.6 214256.4 298316.1 475685.2 311683.4 100747.7 464101.4 401558.1 343380.2 248025.7 180526.8 440360.3 423359.7 222784.6 191561.6 484091.2 285770.8 360819.9 316796.4 275633.5 209141.3 197475.7 597412.2 378859.4 147512.1 127455.3 219076.9 322311.5 547085.3 213072 238315.5 358160 144143.7 396468.6 295774.8 520469.8 235508.4 179384.1 334130.7 269339 316811.1 387153.3 208926.7 530759.4 532091.2 578164.1 296266.8 210142.3 152120.9 436113.1 311531.8 607462.5 246221.6 133053.8 434482.2 144567.8 246416.6 266169.8 399527.7 268416.2 446683.1 175729.8 222667.7 186141 195947.9 345017.8 272002.5 280662.5 405938.6 381606.5 209062.5 439918.4 467138 260243 217875.4 194602.4 177759.6 110.0248_136 C01059;C02932;C03056;C03927;C05942 25-Dihydroxypyridine;34-Dihydroxypyridine;26-Dihydroxypyridine;3-Hydroxy-4H-pyrid-4-one;3-Hydroxypyridin-4(1H)-one;3-Hydroxy-4(1H)-pyridinone;Pyrrole-2-carboxylate M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N 110.0248 136 3;3;3;3;3 110.7604_244.7 0 0 24413.6 1278867.3 1420110.1 344554.1 523485.2 1760773.6 443030.6 0 817446.2 2457793.7 149737.5 1482143.2 219390 136291.9 180977.9 2329361.1 229867.5 1457974.2 0 169914.6 894627 175608.6 1064398.8 899953.7 1362181.3 1069956.6 485091.8 2105218.3 4464462.8 1785700.3 1840580.6 1920663.6 3153657.3 2048189.5 4433819 4059609.2 1255659.1 431075.3 0 961889 116350.6 403531.6 1695950.4 981103.9 66896 1685662.1 0 0 0 0 0 0 246738.2 2871799.8 1347226 3139230.2 272456.4 1175663.7 113850.8 3245199.9 1100585.7 2775828.2 119376.5 4136858.2 530228 422981.8 135377.1 0 1615450.8 2957300.5 770366.1 0 0 0 207186.7 118204 854538.7 1436415.2 1129664.5 2456712.9 1834156.4 1994479.1 1298347.5 203108.7 1269694.8 85938.7 2559419.4 1014410.3 279861.9 616421.3 674254.3 0 0 0 0 0 0 0 0 0 0 259280.2 0 0 0 0 0 0 0 0 0 0 0 522259.3 0 0 0 0 2829400.6 0 0 0 0 0 0 0 0 0 285043 0 0 0 0 1628138.4 0 0 0 0 2156745 0 755406.6 266319.8 0 0 0 0 0 0 0 0 644195.9 602101 0 785346.6 4394018.6 632551.8 680879.1 0 607672.4 639324.7 547820.4 0 1215318.3 0 0 0 600435.7 1610647.6 1936090.3 620059.4 703491.3 0 0 692510.5 0 706786.1 2947413 610907.4 773882 701410.9 1204854.8 1284266 0 631455.3 864661 537765.7 639164.5 0 698601 749794.4 3290376.5 5205336.8 0 722457.9 0 0 0 0 0 0 0 1109153.7 1774448.4 1646253.4 0 0 0 2586377.2 0 1275029 0 8094.6 0 2463911 0 0 2091584.5 3188312.8 0 0 0 0 0 0 1727673.7 1089997.3 0 2436522.9 0 0 929552.7 0 0 0 0 1234808.4 0 0 0 0 0 0 0 2666268.8 0 110.7604_244.7 - - - - - 110.7604 244.7 4 110.899_29.6 21541912.9 77522933.9 58772500.3 60392281.6 21371989.1 17632741.9 27833518.6 22784118.2 25961427.4 25519223 27419107.9 20259611.9 21041897.9 26823934.8 27918397.6 25998798.8 20446104.3 21673434.8 24748340.2 26131062.7 25794749 24215369.2 30488515.3 23238367.8 26994563.9 56987834.1 54377332.2 48322351.1 17616392.1 27245965.3 25841290 28227027.2 31539876.3 24564390.9 14455074.7 26314844.2 27166178.9 25519437.8 26870370.2 25962501.7 19078049.5 26722449.6 28834632.6 21756794.8 22528909.1 21539821.8 20232741.1 23690143.6 68444482.2 66325902.2 62567193.3 71266987.1 38143100.5 36049932 27944415.5 30844855 23678665.4 22492677.3 16271223.1 22462277.9 18867148.6 25455813.7 28992205.9 23215126.7 15820100.5 20307073.3 26718018.5 27042656.5 16355061.2 19346388.3 27473732.9 41838092.1 30347089.2 23020357.3 45052895.6 49046220 22896633.9 19380992.8 23400015.2 21170569.5 21497413.3 16399520 19851714.3 29243741.1 23862527.2 26528912.5 28647607.2 23408198.6 24807096.5 46122815.5 25472323.5 28496929.3 70960622.8 23497077.3 27189875 25634225.7 34527371.6 66646360.7 52264430.3 69107007.7 68950380.8 46527839.7 49547463.4 25549757.3 19354260.8 22309452.2 21502622 28795107.6 22363382.7 23140313.7 21221436.7 25001063 23584316.5 33037713.6 20153248 26235608.1 24611749.9 27489089.3 28278373.4 32457827.4 26590780.5 22811079.7 28679595.3 57208343.2 25877853.7 29581652.8 25858990.8 28589816.4 26908494.3 24075698.1 28286162.2 33184762.3 28144198.1 26846610.1 29387769.7 27856619.4 24750281.1 10293630.6 24218623.1 24164069.9 26561417.4 23905719.2 30215357.4 28013766.6 28906165.4 23347730.4 70349768.2 72329718.6 75716145.5 65270033.4 51875985.3 74958310.7 32570657.6 22040084.1 24878385.2 25730082.5 26488335.8 25749960.6 38847199.5 20119315 27036902.8 25907716.5 26702719.8 26742271.8 27936274.7 20408798.8 26913431.1 24246735.5 25694779.9 20454268.1 23058254.9 21227224.1 23022307.5 55526242.4 71218954.3 24589187.9 23949235.3 21135498.4 23720597.3 24322633.9 27846259.9 24974732.5 22508608.6 22790341 23229371.4 24563337.4 22438569.5 29296348.5 21666974.4 22810370.3 23968583.8 20671076.9 23727999.6 22151290.2 22632022.9 24799390.3 67376447.2 70476512.8 57333944 64451974.6 53075031.5 56740821.7 21076015.6 25288634.5 22916120.2 23959145.6 26115018.1 20786223.2 24191488.5 21746400.9 22631513 23105934.3 29621527.8 21224003 20267423.5 21339525.9 23139242.2 21480313.7 24115941.7 25056882.8 25306572.1 23878722.1 46954325.8 49093348.8 23450859.3 23375027.1 24253718.3 22049334.9 24811293.1 23175718.4 21032203.7 58404808.7 24796524.5 26731321.2 16632376.7 24059481.5 26138495.5 24608798.8 25043664.7 26278450.6 25403320.2 27389578.1 27333912.8 66986515.7 66183737.1 80029870.8 26380959.8 110.899_29.6 - - - - - 110.899 29.6 4 110.9169_19.2 0 0 0 0 170574.5 0 0 361666.5 189713.4 199725.4 187828.9 195358.7 231203.2 163493.3 0 194751.5 201811.1 183973 0 0 227699 587151.1 0 878757.5 0 0 0 0 190899.9 0 0 0 0 164250.7 220153 168302.6 0 195259.2 157390 190256.9 464254.4 176222.3 181156.4 0 0 186540.7 187822.3 0 0 0 0 0 0 0 0 0 185570.9 0 187122.2 174878.6 0 0 0 194936.6 0 167525 0 0 200106.9 157575.3 562413.8 0 0 296882.6 0 0 161362.7 186365 172697.4 0 0 0 592349.1 195470.8 0 0 177567.4 0 0 0 0 0 162538.7 0 178804.1 0 721083.3 0 0 0 0 0 0 174905.7 0 0 0 127844.9 160212.1 139229 533378.1 0 353577.5 0 0 0 207126.4 0 0 0 179179.7 219436.8 155745.7 0 158486.2 0 735682.5 0 0 0 148215.3 0 182513.7 0 383736.7 0 0 0 335116.4 144834.5 0 0 174276.9 0 0 0 0 0 0 0 0 0 442790.9 154172 0 311149.5 321696.5 0 0 227028.4 532650.3 176134 235230.2 488601 256788.3 0 138967.6 0 229613 0 0 0 231552.2 0 0 181335.6 325355.5 0 0 189412.9 185738.4 116513.9 168880 246149 110030 165575.2 116919.5 323342.9 0 242833.8 0 484642.9 188420.1 0 157725.1 0 100979.6 0 357334.7 0 0 0 0 0 185117.2 0 0 0 219435.6 284631.7 0 224715.8 317171.3 0 265991 0 0 132106.1 0 0 0 0 0 0 0 0 0 238226.1 0 0 224926.9 0 254302.4 0 0 242719.7 0 0 218349.1 0 0 216868.4 511777.4 145381.3 0 0 0 110.9169_19.2 - - - - - 110.9169 19.2 4 110.97_73.6 406777.9 108038.8 353587 0 386833 560486.2 385302 503327.5 624428.3 452347.6 342398.5 755862.7 556779.9 661640.1 876439.6 641572.1 691563 745305.2 472323.9 990357.7 1108055 1057212.8 816590 500687.5 1521963.2 0 219555.4 430620.4 1368033.3 501491.1 737462.9 858400.6 202992.8 1378261.8 1164773.7 325632.4 471939.6 1794477 831203.6 107888.6 437916.4 850137.5 886565.8 813468.1 606122.6 922756.4 1050290.1 681938.7 0 0 86330.4 0 27600.2 0 344235.1 344276.4 399034.1 330150.2 915079.9 317950.9 951349.6 384868.5 790693.2 826868.3 1163651.7 315084.3 1212730.1 1185492.5 1371680 1036558 82290.5 977070 1005764.9 1707652.6 100735.8 17023 381125.4 965155.1 586274.6 775185.5 319896.2 863375.1 439375.6 708863.1 400572.4 1078340 595629.6 382556 494331.4 317270.1 969880.4 414569.5 712485.1 1353290.1 972863.5 689505 1078539.9 17622.5 15371.8 514707 0 174692.4 104082.2 464229 615801.2 632998.6 256643.2 940953.1 1027678 794209.4 949485.8 739310.9 1279880.3 509562.1 513941 1085973.3 360074.4 362123.3 968552.4 969939.9 434665.1 342638.5 681170.2 187529.9 639895.5 1162891.4 533794.3 712024.8 344257.8 684304.1 700376.8 544775.1 463780.4 745592.7 721076.4 458972.4 637155.4 348742.7 1065631.7 1070914.1 435345.4 1181857.1 486278.4 341816.4 414793.8 2649777.1 124190.3 170245.6 273670.5 0 0 372780.9 343346.5 153556.8 456177.8 396249.5 353996.2 322092.4 296409.4 776008.9 639579.1 534287.4 226847.8 660681.1 281479.7 582625.1 562423.4 750366.2 376125.2 476723 592540.8 661035.9 923091.1 214439.9 350184.3 34018.9 308380.8 1610955.7 953360.5 807549.2 445724.7 411618 930118.9 620170.4 452504.3 695263.4 1369377.6 568222.9 1673812.3 1360102.4 691948.2 794210.4 728534.1 967099.5 1729617.8 960238.6 0 145397.3 960460.4 632305.1 0 0 497489.2 679245 626299.2 673267.9 1076142.6 327885.4 776172.6 294091.6 793405.3 888994.6 1405496 1288804 681189.3 542011 619707.3 1165885.4 994680.9 808553.4 490729 1030332.5 0 0 423223.4 465534.7 452445.7 945362 539799.2 590577.7 1279784.7 689194.6 675133 280987.4 439995.8 683000.1 240743.3 577899.9 364293 525544.5 1368579 1571498.5 338777.4 0 0 0 97221.2 110.97_73.6 - - - - - 110.97 73.6 4 111.0088_143.3 354557.2 1067252.7 5365574.8 0 1167365.3 1212586.3 1860564.6 903022.2 1066021.4 2274352.3 1261806.3 1714606 750194.5 260781.7 1934195.2 741712 960161.2 877640.9 1293519.8 1343674.2 1080868.8 1517473.6 1334297.1 1016110.2 911129.8 0 0 3757453.4 0 1018625.4 394286.5 1934700.6 1144365.1 932286.7 1299895.5 1267291.8 1222555.3 1071081.9 122641.2 221044.2 446101.5 336255.3 1734991.1 1394547.9 2713770.8 2612944 1246739.1 695981.5 4564951.7 4918139.3 2214188.9 1849194.4 0 0 0 1355748 2948051.5 0 0 3017289.7 0 2829178.7 0 2849533.9 0 3244099.5 2757311.4 2891422.3 0 0 1676649.7 2819619.9 3625607.2 0 0 0 0 0 0 0 0 0 2834413.7 1070698.2 494883.4 1937641.9 1597599.4 367176.2 66637 837785.3 1245764.6 1932805.5 287809 977148.2 828117.2 0 0 0 0 1405068.9 2312754.5 0 0 912127.7 700770.2 848708.5 0 746762 0 691801.3 956471.1 1330576.2 1742560.9 1291542.8 0 629742.7 842837.6 1127077.4 636131.9 1229333.4 906559.2 1559281.5 1008379.9 5190911.5 1278215.9 762995.8 923289.6 1060159.5 1453235.8 1168672.2 866275.7 1136951.6 2236244.2 0 1192576.5 1725003.1 676643.4 780382.9 884384.3 869858.4 538265.9 0 764813.8 1017046.8 921827.6 1442736.5 5386595.9 5246318.3 2394725.5 1399602.3 4341236 2109274.8 763372.9 983989.3 1569917 932547.7 684819.4 569597.8 915094.5 1138056.4 1082823.5 1331405.9 1097379.7 748790.8 468894.4 1181236.2 1172887.2 1951237.8 1207396.5 996840.6 977149 1456537.6 1131511.3 5560175.7 3422357.3 1244146.2 1367504.7 1365002 883730.4 743508.6 1193263.5 1509203.3 942243.1 734791.6 969767.1 1027642.1 1282084.5 1192781.1 1222866 920270.3 860812.8 1044336 634740.6 1129627.1 1136218.7 683729.9 4557251.5 4625334.1 1482789.6 1360457.7 4658043.7 4637708.8 0 931416.1 751596.2 1155147.8 0 1662338.5 0 1155754.8 1171258.2 870654 1118807.2 1214806.6 1066142.4 902267.4 835806.8 1395926.8 1109027 1131762.4 741180.7 1100355.6 0 5409032.4 1009317.8 1195624.2 1245956.8 807086.1 1230007.1 731477.9 1196778.6 734581.1 1262816.6 828432.6 757211.1 1020256.6 916921.5 1327280.2 748013.6 761582.3 1045576.2 995553.9 739857.3 3786503.5 3913529.4 1389965.9 1209773.3 111.0088_143.3 C01546 2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid M-H Unique InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N 111.0088 143.3 3 111.02_145.7 4655867.6 3333520.9 3554560.5 1805496.7 3181864.6 1816958.2 3270810.5 3022438.5 2215359 2488952.1 2525417.6 3325740.9 2367269.4 1373423.6 2921111.6 2558019 2949131.4 1553617.6 4229564.3 2213687 1976478.1 3183690.8 2971909.9 1072139.6 5663255.3 1304632.5 1468330.2 2888187.7 4490647.2 2385975.9 2781959.6 1738862.2 999612.4 3169389.9 3144714.4 2105330.5 1599915.3 4744277.6 4275470.2 1810801.7 4033661.6 4731259.1 4867150.9 2756318.1 1990604.9 2541498.2 4224673.4 5045975.1 2745078.7 3005622 3795629.4 3289300.8 1974632.5 3166958.7 2567260 2248253.5 1369712.8 2863749.1 2561815.3 2909469 2321101.5 2748137.6 3181623 1256474.8 2797022.4 2665426.3 3595285.9 2536600.7 2151317.5 2317596.3 4311665.9 3012033.4 2121593.3 1338920.1 2147315.6 2323816.5 3193709.8 2951939.2 4482069.5 4594962.7 4245342.1 3625378.4 5144598.9 1726110.2 2685349.1 6375979.3 4091153.1 2774737.2 1931986.8 4337524.5 3414509.3 1089564.5 4344692.8 1410355.3 0 5062474.6 3833177.1 2855517.2 660882.7 1680353.6 2019478.6 1573193.7 2243520.2 3049920.7 2347298.5 2888588.8 3079624.4 4715890.8 2287171.1 2452295 3172420.3 2765544.7 1987795.1 874291.1 3939402.5 0 1060214.8 1962474.9 3808462 3556665.2 880770.3 2144557.1 1307744.4 1646297.4 4396027.7 4560203.6 3211125.6 2615286.2 5038446 2505559 3984314.6 3511915.8 2416044.3 0 5062769.2 2578039.7 2721714.6 4761528.7 4577185.4 4441362.7 2257051.9 4818960.6 3930868.5 3532208.5 1785051.7 4398686.5 1469153.8 1693224.5 2301712.9 1942485.6 2469497.7 1887852.7 2341727.4 2768426.4 3652027.2 4742183 3136203.4 4264300.6 3482551.4 1234224.8 1771883.4 2513079.1 4017348.5 3107832.1 2655453 2432581 0 3992000.9 0 3381177.5 4419751.8 1285235.5 725488 4129986 2590648.2 3965607.6 5240800.3 2032269 3806602.6 995718.9 5762401.2 2533148.6 2958641 1487884.2 0 2271235.8 4721821 2761792.3 3738298.8 4134275.1 2382725.3 1730336.2 4308411.2 2662386.7 1539986.8 1340699.9 1759133.1 3438304.1 3875840.6 2789730.8 2337188.3 4392883.6 3531281.2 1960017.7 2859893.8 1131756.3 2924007.2 5205560.4 2133786.6 1904381.8 2265876.9 2842594.6 1065789.7 2279898.8 3096650.5 3888568.6 3144872.7 3301726.7 2923234.6 3385532.7 3243366.8 2001876.8 2446446.2 1753384 1837321.8 1711160.7 2401367.3 3436770.5 4680479 4343239.5 1398291.8 2739586.7 3029827.8 2784048.3 3327038.1 2314130.7 6695245.7 2286965.5 2748434.8 5615601.5 2269311.9 4275982.3 1914891.8 1283317.7 2737561 3319013 5559471.4 111.02_145.7 C00106;C18474 Uracil;Maleic hydrazide M-H;M-H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 111.02 145.7 3;3 111.0452_147.2 245772.6 108865.4 344624.3 296809.2 232770.5 466564.7 263690.5 417529.2 277703.3 189552.5 139930.6 203997.1 154781.8 221192.6 224249.1 189255.6 288185.9 232961.2 462684.4 246379.4 227458.2 173152.3 343121.1 240193.5 261358.1 161620.6 283852.9 359250.9 363033.9 367580.5 190819.1 220024 305957.4 135359.3 189381.5 227397.2 301569.4 103480.5 231599.4 187520.5 278064.7 280378.3 166683.6 315254.1 177788.4 325139.4 191412.8 341292.9 273299.8 459581.4 449083.7 262453.8 254240 458554.4 280387.9 142089.6 241901.2 255623 173337.5 276144 335793.4 187963.2 320222.5 246705.9 293919.4 371070.8 99442.1 293930.3 239354.2 266092.2 138003.2 429813.5 395682 334895.3 404090.7 190779.2 150106 219653.2 188131.6 230780 363145.5 264841.9 111494.3 366028 258462.9 123219.8 162275.5 135852.2 140346.2 269718.1 415018.3 220473.2 345330.2 168948.2 181150.8 222328.4 365766.4 291882.5 349164.3 395582.5 269542.3 221978 251299.9 411197.2 305814.2 382044.5 309632.5 289644.3 291960.4 264014.9 361535.3 303100.2 245059.5 268622.7 167207.5 341171.3 416279 128269.7 276594 217571.2 168020.3 230470.9 294365.8 307079.2 345075 192858.3 275381.7 434875.3 300163 64337.1 107644.1 396871 202299.1 246163.4 226673.9 190796.7 242292.7 359096.1 163208.7 333028.5 284233.3 148339.9 341833.5 342743.7 80422.4 147072.1 294984.6 216283.3 348910 387513.8 177124.7 344356.7 261443.3 215223.9 337140.5 158780.7 340310.8 321989.1 173489.2 379291.7 310416.3 202415.9 241937.7 372577.2 208035 199180.9 422088.6 407424.9 215594.4 238242.7 103992.2 136856.9 224177.2 283692 298015.3 253716.5 272656.1 321443.9 202955 217448.6 115977.3 310778.8 218606.5 522707.3 188194.4 316111 220238 348245.4 368849.1 181779.6 146606.8 186928.9 338392.2 123333.9 263560.5 310696.1 112793.2 269242.8 373915.3 308828.8 286817.8 207904 280165 267675.8 289555.5 305732.7 252027 257925.4 368948.8 222839.4 242109.8 214374.4 229499.4 277598.4 398410.5 60583.3 248891.7 371056.6 234380.6 97419.9 245742.6 244527 302381 316359.6 207735 247627.1 293808.6 107764.7 424075.8 335292.4 122738.2 339085.5 114537.5 256415.6 205856 401028.2 337854.6 329743.6 140361 252775.2 326771.1 317399.4 229625.7 143693.2 237204 539467.2 193831 111.0452_147.2 C01066;C04091;C04221;C06105;C08063;C08502 Cyclohexane-13-dione;13-Cyclohexanedione;Dihydroresorcinol;cis-12-Dihydrobenzene-12-diol;cis-Benzeneglycol;cis-Cyclohexa-35-diene-12-diol;trans-12-Dihydrobenzene-12-diol;Cyclohexane-12-dione;14-Cyclohexanedione;Parasorbic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=YDRSQRPHLBEPTP-PHDIDXHHSA-N;InChIKey=OILAIQUEIWYQPH-UHFFFAOYSA-N;NA;NA 111.0452 147.2 3;3;3;3;3;3 112.0121_35.3 0 0 6402961.5 7468219.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248257.7 0 0 8038035.9 9909531 69732.5 246854.5 0 0 0 0 0 0 0 0 2672862 0 0 2978654.4 0 1659800 27774.3 0 0 0 0 3741272.2 3824023.1 4048492.7 3034837.8 14799988.3 15353996 740036.6 880183.4 0 723468.5 1237979.8 1001672.6 0 1027433.5 0 910296.1 0 0 0 0 0 837390.9 0 788321.9 0 0 11339202.4 12554057.6 966078.9 819677.2 805780.2 0 0 0 0 0 0 0 0 0 0 0 0 0 690341.6 0 0 0 0 6237789.8 6625688 3280708.9 3231067.1 8724460.9 8812197.3 292187.1 873666.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6249890.1 2441012.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10901467.6 12534904.3 4558990.6 0 6496255.3 2857322.5 0 0 687882.6 0 0 0 0 0 0 0 0 0 0 0 0 1685649.1 0 0 0 0 0 8748520.6 2699136.9 0 0 0 0 0 0 480824.4 0 0 0 0 0 0 0 0 0 1740241.8 0 0 0 0 6092649.7 3843310.9 4781057.7 362684.9 7558524.7 8007378.8 0 0 0 0 0 531938 0 0 0 0 822217.7 0 178082 0 0 0 0 0 0 0 12339435.1 12795873.5 0 0 788953.6 0 416881.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3380544 3562342.8 0 0 112.0121_35.3 C01008 Trimethylsulfonium M+Cl Unique NRZWQKGABZFFKE-UHFFFAOYSA-N 112.0121 35.3 4 112.0153_149.9 245556.5 429594.1 706460.8 332261.6 0 368404.6 354308.6 0 470045.9 297130.7 481785.9 0 348565.7 0 658062.8 463781.3 0 764602.4 0 0 244477.5 1249254.8 1147483.7 0 0 332314.2 412171.2 740864.6 1630177.5 0 940870.3 1336946.4 553720.5 0 1231635.4 0 0 283033.6 1192328.2 1150265.4 350585.5 1044742.1 1373362.1 0 1814625.5 1070138.3 1035006.5 1332963.3 550947 566726.9 762864.1 372530.8 328772.8 450215.3 702777.8 707882.5 429453.8 915886.8 785753.2 154819.8 568324.5 579828.9 307284.5 203683.5 1072270.8 854940.5 1238436.6 889954.7 1446474.2 1285804.8 1053843.8 406879.5 1512903.7 1027747.9 231093.5 362790.6 715723.2 706799.3 414089.5 1562961.8 1586334.6 921582.5 1112276.7 928846.2 612831.2 716733.6 624519 576081.9 1581835.5 308043.8 573652.9 1479579.9 956570.4 620753 1052294.4 514395.8 1060060.7 251938.8 206237.8 298103.4 298475.6 227673.3 101578.4 21708.5 1327840.4 499262.1 1546657.1 1440626.6 731928.9 1433718.6 926501.9 914741.9 1198635.3 1309106.3 1237329.2 1367875.1 641932.8 0 902332.9 915458.7 548598.7 660831.7 817641 250749.6 942974 723645.6 645638.6 973356.1 853562.4 1386236.9 647242 640503.6 298333.9 686964.7 612404.2 683561.2 799031.4 224880.5 179343.2 1137358.3 501749.2 1212654.8 1245939.3 775425 1793593.6 825282.2 197199.6 241142.4 129644.5 549206.8 86090 300007.4 821566.4 1144923.9 161561.1 175286.3 530062 1402717 1842261.5 0 1471007.2 887997.7 1512915.9 527416.3 273873.2 587977.7 442727.6 433596.4 274521.5 354553.8 1371737.1 963736.1 1116759.7 441458.8 418325.2 513799.5 970374.9 872037.8 949433.8 0 393965.2 236535.5 728629.9 1354000.5 1092214 1102368.4 1070519.8 1069958.2 1284332.9 635121.1 1577863.5 735143.2 1021621.3 1307797.8 788881.1 1274203.5 168172.7 114025.5 284688.4 428006 233228 149976.9 910024.6 1084096.8 1157589.5 1410887.2 872276.3 639290.3 248299.2 274914.5 532078.8 525022.4 0 1082581.9 1046178.4 0 1419100.8 1613935 989878.5 231114.6 980057 738591.6 103324.4 121701 630944.6 1123580.2 907750.8 707930 1093663.7 1045074.5 1908148 0 762840.4 1411673.2 242814.5 1323267.8 760761.3 744791.3 326915.6 1356391 368768.3 1225522.1 1542448.8 368631.3 140019 575487 541110.8 112.0153_149.9 C14531 Azomycin;2-Nitroimidazole M-H Unique NA 112.0153 149.9 3 112.0405_115.2 934310.7 444707.9 313821.8 204525 406794.2 230466.8 223925.6 424862.6 236770.7 227259.4 273426 184798.2 251488.5 174847 270410.6 148064.6 499366.1 367417.4 197632.2 345708.5 296401.8 161798.6 270192.3 332588.1 412393.8 161367.6 338697.9 476058.7 207957.1 211328.4 323894.8 305768.1 434821.7 286905.7 263513 265975.6 137775.9 249203.7 401877.3 266596.3 251803.1 278991.7 299881.9 247740.6 257700.6 219280 361942.8 238157.5 169900.9 157430.9 286050.1 488963.1 346267.7 186911.4 381871.5 257995.4 173894.4 217676.7 309772.8 489019.8 310101.8 447435.4 307258.6 316520.5 180565.8 426304.3 325718.2 184610 467402.5 484645 232946.4 285312.2 169185.5 224455.1 227905 184140.4 300228.1 312456.2 309023.4 252421 601027.1 606381.1 305982.4 287967.6 46741 245272.3 90446.9 289902.6 443423.5 126488.6 269242.6 452377.7 509796.7 175896.4 172227.9 404112.5 247695.1 145092.3 184888.7 340931.4 611472.8 205689.5 277514.9 289801.6 383549.2 479886.5 204282.1 81895.3 271666.6 287647 472463.4 677477.6 353242 183388.6 342719.7 264663 222802.4 339738.1 212316.4 186390 250623.9 273930.4 236854.1 324321.9 276585.2 153451.2 276491.8 373733.1 386396.5 257400.6 288667.9 197642 238710.6 470041 276776 199542.4 338310.5 150010 136749.4 282739.9 484697.6 256943.7 116748.3 299375.7 105370.9 488612.9 347385.8 298294.5 401623.2 128030.4 263100.4 278088.2 142149.1 365455.9 219429.5 298278.3 252473 161051.8 213466.7 169450.8 458588.9 265523.8 254179.7 150179.1 273933.1 189082.9 302314.9 265933.2 515848.4 332862.1 276230.2 347734.4 257848.3 170592.5 463646.4 156054.9 192331.8 257018.7 295628.3 592242.3 282563.8 104202.2 391546.3 361898.2 421794.5 322055.2 380261.8 476075 432757 301626.3 287151.8 603330.7 156496.3 462504.7 313034.4 117807.7 222892.6 144955.6 305755.1 330393.1 115192.2 209630.8 296947.8 171180.6 298857.8 301387.8 399024 91201.7 197484.2 183411 218425.6 371762.8 143931.9 245659.9 237451 72192 360829.1 214531.1 368893.9 479420 283917.9 195357.4 322332.9 121355.4 295673.3 281804.5 286067.4 606749.6 374441.6 392159.5 274664.7 395152.2 247407.7 198224.4 69701.8 279716.1 413119.4 175165.9 415472 447177.4 368838.3 518356 410058.2 438720.5 242244.2 224364.5 445984 112.0405_115.2 C03564;C03912;C04322;C07275 1-Pyrroline-2-carboxylate;1-Pyrroline-2-carboxylic acid;delta1-Pyrroline 2-carboxylate;1-Pyrroline 2-carboxylate;(S)-1-Pyrroline-5-carboxylate;L-1-Pyrroline-5-carboxylate;1-Pyrroline-5-carboxylate;delta-1-Pyrroline-5-carboxylate;34-Dihydro-2H-Pyrrole-2-carboxylate;Glutarimide;Piperidine-26-dione;26-Diketopiperidine M-H;M-H;M-H;M-H Multiple InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N;NA;InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N;NA 112.0405 115.2 3;3;3;3 112.0405_19.1 198607.9 276942.1 89349.3 159843.7 136941.3 109857 107745.6 181071.8 126179 115563.1 140616.7 115152.9 140322.2 132111.1 128904.3 97477.9 133876.1 126065.1 149050 126295.7 133693.7 150325.1 142921.5 226547 123984.4 202770.4 210483.3 156755.4 130565.6 172558 102793.3 134570.7 109708.8 173062.7 205571.6 144920.8 125056.7 149308.3 108818 130256.3 155508 852922.9 141070.4 128881.2 114475 152196.6 151796.5 150630.7 187889.2 1604607.4 383492.2 1551391.9 226246.5 190809.5 87439.5 96403 92467.3 93683.8 95449 102126.9 75909.9 102907.9 97600.9 85141.2 92933.9 100344.8 97761.2 87217.1 90169.5 63598.7 100986.1 101584.6 84188.3 90568.2 404633.9 350480.9 74298 105931.8 97467.3 86730 134888.5 99822.8 89184.2 78678.7 82899.1 94520.2 91390.7 86196.9 94991.6 231051.9 92912.8 105618.8 93590.7 94185.6 98255 92585.9 96253.8 162682.5 264256.8 2535775.2 1667788.7 223104 217981.6 96061.8 85505.8 85861.1 64169.3 77052.9 74819.2 82110.4 76880.3 100879 85280.4 87867.6 89402.8 70161.9 75168 80080.1 294282.4 70952.6 80811.8 114195.3 81235.8 162790 83635.8 74587.1 64524.7 71407.5 132501.5 83330.1 71193.3 78016.6 87941.9 84987.9 76024.5 595288.5 88863.8 76635.7 90747.1 78342.1 89017.8 75550.6 105724.1 78445.9 78574.8 102974.7 291127.2 915598.6 2369754.6 1596124.3 441224.7 130569.5 21212 59354.4 43696.9 46317.6 48966.3 20178.8 646035.5 34537.2 50345.7 57085.3 38307.4 30747.5 34425.1 60213.7 44285.9 24848.7 35704.8 140585.7 50058.8 391419.6 54785.2 1451611.2 64482.3 69866.1 46483.8 75567.7 27736.8 55759.5 509357.3 48741.6 80388.7 209973.4 35216.9 52028.7 66794.2 63843.4 34389 13057.4 44127.3 507929.9 100837.2 29951.8 45070.7 51149.9 148710.9 135853.6 1657194.4 2369285.7 231420.3 187859.7 38643.1 54214.7 37561.5 34642.4 26526.9 63502.2 45051.4 26117.1 73916 41277.4 32452.6 70913.7 70544.4 57271.1 34158.7 39331.4 24847.9 32153.1 33146.9 44497.1 284838.3 301243.7 42363.1 29194.6 269915.6 70844.6 47776.4 377961 28204.2 744617.2 36673.2 4733.7 98963.9 31845.7 375579.4 49480.7 42590.2 499802.4 42823.2 48416.3 674139.3 1156219 53017.5 190736.7 211270.5 112.0405_19.1 C03564;C03912;C04322;C07275 1-Pyrroline-2-carboxylate;1-Pyrroline-2-carboxylic acid;delta1-Pyrroline 2-carboxylate;1-Pyrroline 2-carboxylate;(S)-1-Pyrroline-5-carboxylate;L-1-Pyrroline-5-carboxylate;1-Pyrroline-5-carboxylate;delta-1-Pyrroline-5-carboxylate;34-Dihydro-2H-Pyrrole-2-carboxylate;Glutarimide;Piperidine-26-dione;26-Diketopiperidine M-H;M-H;M-H;M-H Multiple InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N;NA;InChIKey=DWAKNKKXGALPNW-UHFFFAOYSA-N;NA 112.0405 19.1 3;3;3;3 112.0517_24.6 9033248.9 10882386.3 10737343.7 11937350.3 12592032.2 19677619.6 11473211.5 13850634.8 25762921.6 17027486.3 15997278.3 16006663.2 12838276.6 19793440 17510355.7 11252479.3 19191918.4 15406135.6 22343566.5 13059121.5 20083316.3 26984247.1 10798885.2 12909984.5 17475541.5 11267656.2 12033294.9 25112690.6 23487252 16683228.4 19300158.1 15076513.9 15693616.6 16167929.4 17165686.1 15264415.5 15837081 17334495.3 18176249 14453792.8 19689616.9 15601209.3 18580283.5 11978560.2 15453360.7 19244225.8 11417853.5 17091842 11126842.6 11093669.3 11770259.4 13568006.5 13593734.2 11431488 13822085 16939674.6 18017511.4 22458358.9 11306951.9 16156532.6 20010782.7 16849114.2 19384719 9954178.6 17362468 14725615 18805716 11805729.9 12539228.5 13945783.4 15743077.1 15282313.3 21566910.6 18249252.7 11240023.7 12372925.9 12075228.2 19394758 25378067.4 10537340.9 17091618.2 9571709.8 19779741 10387148.6 19115431.2 17726540 20599375.8 14895735.6 22377940.9 13301280.8 14663608.4 14757019.8 15927150.2 16513547.4 11621022.2 24445724.6 19543537.8 12020705.9 11715902 11579959.3 13545972.9 12771421.1 12118167.9 17634055.4 14395312.2 13104207.2 18382735.2 20268054.9 14684172.9 20774975.4 21532182.1 11167934.5 22158728.6 14474653.1 14397237.5 24474427.3 20324969.5 15170774.5 18911709.3 15771439.6 15201932.2 18263813.8 15822459.5 13003757.1 16145398.9 12385127.5 12722796.8 15942007.9 13783939.5 20524681.7 15747084.4 19845093.1 16685805.3 12843980.9 14895879.8 17194405 16681138 6047953.6 15075471.3 13178000.6 20133126.6 27806549.3 14034472.8 14396941.1 20798167.5 12194302.3 12440825.6 13593378.7 12792222.4 11072410.2 12343073.1 12114630.7 22600079.8 17814979.2 10042681.2 15900702.7 11786131.1 14531383.2 15058850.7 13219367.3 28533076.9 20804374 12802402.8 18127082.9 20017372.6 13229155.6 15303241.1 16074532.1 16054902.5 10861358.6 13775963 16319771.6 26169122.1 12133443.5 10915757 17694044.4 13294494.9 11610379.7 22854392.8 18926723 13596800.5 17722773 15293040.4 18634360.6 16574022.6 15728878.2 17491404.8 11723727.1 20978497.2 17009277.8 19435347 14777468.6 20944713.8 17545674.3 18680894.5 17588991.1 11083565.3 7581869.7 11542818 11715947.3 11499008 11117384.5 15928199.1 17180643.9 17218886.7 14820485.5 17708434.3 16312778.2 16193383.1 16955211.1 16193471.2 15870143 18561118.5 17038143.5 18193990.1 16134834.3 15837356.2 26645647.1 17684264.8 18137529.6 14604481.6 19751105.8 11188495.7 11016430.1 16985708.6 24155506.8 18012420.9 16202379.9 14788424.4 15896045.4 30427652.8 16320660.5 17812880.4 14849580.8 4799779.7 17202528.4 16497758.4 18516689.5 15463390.6 17334026 9492168.7 19557512.6 12089104 11517542.1 11344209.3 12566553.1 9605899.8 112.0517_24.6 C00791;C19280 Creatinine;1-Methylglycocyamidine;3-(N-Nitrosomethylamino)propionitrile;3-(Methylnitrosamino)propionitrile M-H;M-H Multiple InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N;NA 112.0517 24.6 3;3 112.6436_49.6 875852.3 0 0 0 414895.7 806342.7 238841.3 0 8069.9 248054.1 76110 189038.1 251156.6 315564.4 431793.2 389217.9 277365.8 311703.8 379868.3 225475.1 279006 45692.8 273329.8 294597 0 0 0 399918.1 185479 276578.1 381464.9 309256.1 0 58982.1 222614.7 0 231540.4 343469.2 217904.1 100345 872436 313582.2 85969.2 390280.6 352578.2 108339 333077 281117.7 0 0 0 0 0 0 263895 0 150204.2 272563.3 0 585149.5 319824.7 271332 0 178790.8 187906.3 607034 48558.5 247764.6 0 0 132132.7 0 118619.3 0 0 0 0 461983.3 800486.8 0 395341 0 0 0 324858.6 169191.8 231869.1 0 0 0 290959.6 231043.2 149786 0 0 83111.1 785424.7 0 0 0 0 0 0 56087.1 160155.5 88728.2 608710.4 0 0 239799.7 349713.2 469595.8 902282.2 231558 337087.6 535718.6 88256.2 128452.6 561419.6 261046 137879.9 150585 153169.5 0 185389.2 158313.3 203570.9 440412.6 211239.1 351240.3 81664.7 170736.7 292717.7 436216.3 332346.7 0 162583.2 0 292153.6 0 424430.4 593473.2 76375.8 368918.3 452057.2 193945.1 0 0 0 0 0 0 0 244357.1 187665.3 257320.9 1306631 263267.8 370421.7 215985.1 209164.8 249518.4 0 193637.1 374907.5 0 151927.6 271670.2 177520.5 290232.9 0 190685.9 245019.4 0 0 392920.2 178873.6 244818.4 442283.1 168990.1 192254.3 445540.2 173329.8 241789.9 221825 269560.8 301613.3 293067.1 916412.4 266689.1 269484.6 242706.8 0 253622 239563.2 297273.1 0 0 0 0 0 0 0 60677.1 187895.8 0 182184.4 4929.9 5476 0 547873 189498.3 120170.8 376821.1 125663.8 369982.7 867707.1 221960.2 330592.1 653060.9 171011.8 263621.4 0 0 223535.4 384284.5 277351.2 0 700856 180528.8 262693.2 262991 216878.8 429163.6 567540.8 520488 102297.7 0 0 0 354539.4 237402.7 360051.1 0 0 0 187969.5 112.6436_49.6 - - - - - 112.6436 49.6 4 112.8961_30.2 2566031.9 15096215.1 11703360.7 10075212 2292071.1 2222752.7 3002790.9 2232810.7 2789521.7 2717916.4 2564266.7 2397752.3 2025329 2660035.4 3080667.1 3164889.5 2036999.8 2244260 2425555.1 2418515.4 2933232.3 2696989.3 2951548.9 2412835.2 3039363 11146738.5 11779983.4 6761728.4 1493109.7 2658499.5 2705795.8 2843079.1 3597141 2354238.8 1967563.7 2462852.8 3233299.5 2702563.5 2524145.9 3050346.8 1805797.7 2920222.4 3749424.9 2175136.4 1937860.3 2074205.2 1992903.2 2096460.1 12796461.7 10608725.7 12961520.9 12552006.3 7125076.7 6363678.4 2785361.3 2563372.7 2191003.5 2213843 1095804.5 2419721.6 2844241 1384199 2721823 2383505.2 3543970.9 1757391.4 2522772.8 2492449.7 3056743.8 1700369.6 3666447.4 4588841.1 2445811.5 1903059.5 8266994.1 8220825.1 1639128.6 2494010.6 2381038 2001834.4 2012469.9 2546538.4 2316285.8 2873316.8 2081841.8 2962268.5 3087784.3 2709666.9 2557570.3 5993603.2 2205566.9 2680210.5 11615117.5 2441250.3 3155598.9 2638979.5 3773649.1 14839407.1 11871065.6 13343478.5 13275334.3 10045410 10215168.5 2292701.1 2351767.5 2227692.2 2239633 2958111 2531524.5 1849252.5 2724889.3 2606965.5 2415281.5 3224519 2582912.2 2504284.1 2349684.4 2789331.6 2888269.4 3692697 2825104.9 2036111 2595110.4 12705807.7 2759273.9 2712205.2 2360025.1 2796482 2967080.1 2136067.2 3323394.1 3624292.5 2892055.4 2906487.2 3269289.2 3242659.2 2375571.7 0 1810403.4 2518006.9 2514447.7 2124721.6 2899065.2 2873431.2 2779489.3 2088175.6 11206515.7 13481172.4 14409583.1 12239186.1 10214107.5 14205842 4335898.5 2433350.9 2192967.5 3049206.9 3125964.3 2877377 5520191.3 1783448.2 3405558 2730875.8 2948317.3 2976062.1 2744345.8 2650053.6 3103081.6 2496294.3 2537500.7 1872454.6 2179847 1853992.2 2408144.3 9679591.9 13390705.8 2252196.1 2574288.4 2059699.5 2223896.9 2612479.9 2960100.1 2646798 2444839 2382993 2521504.9 2480375.2 2224312.9 3011942.9 1791836.5 2337931.3 2834024.6 2059130.2 2469105 2151566.7 2206479.5 2351292.3 12177107.5 13401277.1 11162656.6 12730834.3 9259213.5 10944239.3 2481847.6 2415288.9 2298383.4 2386381.1 2685593.6 2219299.3 2563251.6 2539524.2 2427486.7 2471771.3 3156004 1959520.1 2075521.3 2069731.4 2312931.2 2119254.9 2731211.9 2492152 2800878.1 2264508.6 8466142.9 7945409.9 2197366.7 2283547.1 2264875.6 2231628.3 2625584.9 2825757.7 2057821.5 7799743.6 2187705.7 2875203.4 0 2678482.2 2728792.9 2129576.1 2423280.7 2316645.9 2457786.9 2667147.6 3000117.5 12642401.2 12377048.4 15843238.3 3168111.2 112.8961_30.2 - - - - - 112.8961 30.2 4 112.9153_36.4 0 0 0 0 922965.7 0 0 904096.5 1625722.6 1256829.5 0 0 1018840.5 0 0 0 0 1480611.3 0 2448027.8 0 0 0 0 0 0 0 0 0 0 0 1205026.1 0 0 0 0 0 0 0 1346453 127980.4 0 0 572402.3 0 0 3642210.1 877992 0 0 0 0 0 0 834600.3 2965947.1 1561776.3 1436564 555920 1085608.6 2724900.4 0 704896.2 0 0 617600.1 0 0 2573580.6 1084640.4 0 1157901.7 479747 0 0 0 0 0 1018734.2 2190733.7 0 1354057.4 1626458 1604129.2 62080.6 0 1102516.8 1648182.6 1182994.3 478032.1 0 0 1306376.7 0 0 609049.9 2024354.6 0 0 0 0 0 0 0 1065619.7 683381.1 1508899.5 2534031.4 682094.3 957979.9 0 1247365.9 590734.6 1163555.4 0 0 0 0 1124049.2 0 0 0 729700.3 0 0 3889707.2 0 622502.7 0 539499.5 0 0 0 0 0 0 0 0 0 1086470.6 935288.8 0 2822735.4 0 820809.2 3600099.7 0 0 0 0 0 0 624678.6 0 1090567.1 641485 0 1107680 699354.7 0 1137351.1 2196580.7 0 255437.8 0 0 993535.1 437119.8 0 0 0 0 0 0 0 0 0 1225313 0 0 0 0 0 783326.9 2515826.9 1060039.7 0 1908381.2 765727.5 1743922.4 2229384.1 3580299 0 1993682.9 778178.3 0 0 0 0 0 0 0 0 1589367.5 0 0 1178753.9 941331.1 0 0 1256740.5 1302712.7 1039270.2 833451.6 0 717060.4 0 0 821222.6 0 1027104.7 934973.6 0 0 567610.2 1562703.1 0 755378.6 0 2487700.7 0 4961748.1 0 0 0 349844.4 944985.9 1178935.6 0 933195.9 0 1745767.5 2866516.8 0 0 0 0 112.9153_36.4 - - - - - 112.9153 36.4 4 112.9373_37.5 3878052 0 0 0 140963317.9 59906302.5 52367247.3 144220779.5 214299527.4 170130465.3 3684172.1 36192629.1 160912737.7 10473590.2 42778034.9 70059458.4 23746022.2 209675222.4 9529191.4 289024063.2 30846042.8 14312734.4 41690677.9 3351908.5 40046376.1 0 0 17883021.9 71237381.3 5342582 37430077.3 187121882.9 3043655.8 13381481.7 16541588.7 5282687.9 3536046.2 13641868.1 35001616.9 194596943.2 65544379.2 28029494 49420310.9 118403537.3 19292122.6 62094041.6 61394306.6 97341322 1649842.4 1321232 0 0 0 0 49977984.9 248806644.7 56326818 145502620.4 87005101.2 129607604.3 82607052.3 0 100998940.4 45069603.6 23631253.9 75089053.6 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1429373.5 1368425 791645.8 553655.4 677528 1336355.3 1098381.7 1364595.2 1384837.2 901131.5 1181636.4 1177444.3 749263 800203.3 1367400.9 1017452.7 957355.1 815070.3 913573.8 1128403.8 1059185.1 799611.8 1044552.7 1334044.9 805023.8 784724.2 1454642.8 1201616 900112.6 552686.5 1165956.9 424861.4 1033886.4 946707 1023217.9 1595044.3 1219755.7 1240641.1 1049827.5 701903.9 765356.9 1239934.9 1143584.2 608414.8 633658.2 578549 1028830.6 829852.6 1190699.4 1086136.1 908449.2 1654619.9 1481519.4 1123525.4 1314059.6 852960.1 730505.9 556639.3 1069598.1 989169.5 781130.4 900773.2 1232961.1 726329.7 112.9782_160.6 C06611;C06612;C14449 trans-3-Chloro-2-propene-1-ol;trans-3-Chloroallyl alcohol;cis-3-Chloro-2-propene-1-ol;cis-3-Chloroallyl alcohol;Epichlorohydrin;1-Chloro-23-epoxypropane M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=BRLQWZUYTZBJKN-UHFFFAOYNA-N 112.9782 160.6 4;4;4 112.9857_148.7 502559359.2 262567145.2 274120386.3 531523967 417419288.7 562884511.6 437445575 548329302.8 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540241943.6 564374201.7 583898548.6 540732600.7 630893021 489026922.7 489383961.2 469097488.8 475026326.8 471357079.7 199772756.6 546211598.3 626017818.2 366317979.1 215754662.9 217894277.2 447970472.7 591254279.1 551599567.6 516816700.1 593956684.2 517073799.8 599299745.4 526030919.6 589677202.1 579140020.2 546482154.3 572440174.9 523698972.5 608871834.6 541810165.6 180910620.8 605262128.1 587533366.4 517506152.4 546642523.8 591553263.4 535373837.2 529778402.8 596454591.5 587715079.4 505544107.4 410554870.6 557939508.7 571454763.1 281610652.3 602963924.4 582603689.9 544869702.4 535605898.6 527352679.8 532881437.4 562941334.6 377448816.6 495527295.5 500171166.2 353576531.9 362394909.2 209715574.9 367671597.3 561131069.6 560912431.1 603836179.2 568540402.8 429606122 589057940.3 592946241.4 570753985.5 545693773.9 390837864.4 589604997.5 613477066.5 548873099.1 313228792.4 605123483.9 600329415.8 543404998 572430542.9 602368116.7 566420537.3 413128427.1 523814074.2 209068969.3 532353201.8 596823445.1 551581024.8 583070283.2 567508951.4 566116628.6 558612574.4 581306035.6 431939826.8 423740089.1 242197348.9 233675974.3 562073704 400680545.8 585459154.7 553998520.9 601873420.4 562112747.6 601581621.8 399069472.7 563187912.4 530130181.6 511639980.4 348054358.5 412755290.9 428152171.7 269078648.3 538298623.6 583626099.9 518436491.2 516016724.8 544514663.6 631248275.6 597304263.2 620842851.4 600033181.5 372443610.1 574057667.9 582977059.1 587273772.5 581928809.9 395771208.6 579320416.4 574081557.5 570062450.2 597026787.9 185367406.3 478814382.5 129095634.6 603344057.7 553759441.2 568090096.9 544684701.9 581913103.8 547124700.5 563636644.5 563196857.7 322244344.4 579645816.6 0 342809268.8 314099070.8 522545269.7 552129305.3 548147488.8 524471817 540910853.7 532357233 479588604 470398106.1 461862122.1 545753051.9 112.9857_148.7 - - - - - 112.9857 148.7 4 112.9857_24.7 794072108.6 557390332.5 642934834.7 844208677.1 845058319.3 794123764 643982325.3 703164890.7 715871699 645591589.5 647746592.1 849947233.2 751011026.6 690777433.5 681397428.6 723476582.2 831676640.7 689488914.5 606875227 670381586.8 749727800.9 725961125.9 667900149.7 728145573.8 741458896.5 585018685.1 648759873 619586089.8 780424637.9 666829826.4 733863364.2 659093769.8 709645148.6 741635104.5 334286364.4 740142368.7 680888313.4 756289255.6 769562273 700753281.6 677566271.3 727026635.9 697765834.3 825692993.5 705771558.9 702292036.4 842371561.7 856595159.5 682306978.4 682493081.1 615750041.3 560607339.8 807826432.8 562947297.9 656534895.3 638889549.9 821711232.8 791578008.6 755487322.9 671540305.1 761035484.9 491485284.7 719310634 674845193.8 732877349.4 621193817.6 756982748.7 788721919.6 793362301.7 646313246.6 550765077 664838593.9 703252922 734576417.4 496373322.5 594814885.9 739945313.2 733664679.3 748486036.6 693764043.3 745574600 756017304.6 713136798.9 798751143.1 845099774.8 780246116.5 765395941 724950213.1 694418916.8 762140352.6 694793070.9 707306487.5 710174682.1 803243398.6 834518848.2 763492197.2 758132347.9 624824232.4 698898975.7 520009193.5 637519722.3 734107938.8 705391148.2 734958695.2 799498501.2 750553774 722578020.5 694836687.4 783959545.8 650980403.7 707535643.5 696199335.2 709957074.9 687051359.9 722054041.1 803857054.5 759121102.2 775696164 719948057.9 708994041.6 746106411.3 729316959.9 737744057.8 773355547.2 760066561.9 735744053.2 501123024.9 749668571.2 770651830 754964924.5 732060006.5 745362400 694546993 695093175.7 748033657.6 691000752.7 758277900.3 379392028.6 780755396.6 743247933.4 770048030.2 747636938.3 758182384.6 757929825.6 722343746.2 688272510.1 635340227.6 600022193.6 564084056 645454396.5 776594382.2 832799764.1 723239514.6 821176451.8 404587451 724183789 808736956.3 747761595.4 740620955.9 769412845.9 710807021.1 756684831.6 761625855.1 729037833.4 644869118.5 400220583.2 724633368.7 785733127.6 721456583.3 806776954.9 748684070.4 712923644.9 763240675.5 861037021.4 752199146.9 716834920.6 701051287.5 668037337.8 686145867.7 706889283.1 671106040 676697591.4 743313896.9 744086571.2 761206051.2 719392225.4 699861811.2 666472152.4 725484561.7 772393374.7 757334087.4 792432169.2 726908000 747284799.6 682614040.4 728365008.3 543223703.7 391916386.8 644500107.9 549149634.7 641105204.3 644071467.5 753026802.2 699392855 744971041.4 654054572.8 640149359.1 729245999.3 762104712.8 761866857.6 757433642.1 717212531.8 742808729.5 713918389.9 768997903.3 734932391.8 706530086.2 685516610.8 805219359.8 729552727.4 745231028.7 695495358.6 846328358.9 619696879.8 696426633.9 716232207.7 702815794 727461892.9 775622752.9 777571298.6 740910812.7 680577692.8 752886155.6 787343105.4 164462415.4 759860625.1 711665574.4 699086302.8 740363336.7 774077108.7 702926260.7 759330823.6 784789292.5 704320030.3 728101176.2 701638616.3 725800693.7 112.9857_24.7 - - - - - 112.9857 24.7 4 112.9933_158.2 1321848.9 1030778.6 776843.8 842555.3 1232046.7 1079076.6 1120231.6 765309.7 584355.3 776169.8 631405.3 969030.3 967690 796339.5 726486.3 996602.7 670673.6 722670.8 402534.9 1017223.4 710168 724222.1 1188854 823833.8 732439.1 315460.1 495743.7 818228.6 579983.9 673827.7 932292.5 875268.4 880242.1 970032.8 1449934.6 1252772.6 1198486.1 1303619.3 1351535 1018629.2 1345765.2 1280757.3 1040068.2 1382118.7 1069648.8 1539807.2 1358033.2 872126.9 1135479.9 1344597.4 1040765 1041099 352275.5 653720.1 1138419.5 388018.5 1174646.6 926968.1 650438.8 1258061.5 849300.4 1166277.7 1122850 373650.1 850799.1 828716.3 1139033.9 1033423.5 1340033.1 1232474 822117.6 783856.1 721763.6 1103463.7 1147756.1 1123123.1 1127643.2 848713.3 951668.5 981290.4 1174337.4 497630.9 688057.5 1279710.4 1440347.8 903554.6 1324545.3 1306976.2 1331673.8 1057195.5 1116805.5 823626.7 1319386.4 899589.1 1181179.5 1136099.5 828462.9 344343.4 981766.4 1101367.9 1089704.4 734603.1 951954.8 887729.9 1283491.6 1427361.2 989296.5 949709.8 1412867.3 941592.1 720051.8 1294796 1428870.1 391745.4 889296.5 1132787.2 1210283.6 893155.3 970621.1 581592.8 1135448.9 947035.8 1083120.2 677488.8 378674.5 1068111.5 1261823 936744.1 950448.7 341227.6 736594.8 888358.4 1344858.8 974961.6 1402448.9 940924.5 687490.5 958840.9 1164718.6 1139364 600413.6 756581.7 575655 880487.3 460074.4 1252868.8 1032376.8 1179158.7 1297258.9 1038136.1 1025986.8 758369.6 691973.2 630845 738638 359470 691874.2 1130320.8 1299482.6 757902.4 1097264.3 984914.2 1257178.2 1259399.2 1074268.8 1009702.3 1333055.6 835679.2 1005172.8 1188447.1 884216.3 679899.3 1486853.3 1353081 534343.1 1186010.4 610965 974488.4 877853.1 1329303 1238366.4 604486.9 1364904.3 740192.5 227448.1 672010.8 871827.8 1217043.5 1340529.9 1317066.5 908838.8 647388 837307.7 997629.4 1297733.6 1064884.1 928913.2 988660.6 1049627.5 761624.7 509200.5 696696.6 744396.1 713035.6 788373.4 1029988.2 1020022.7 581415.8 1433524.5 1328839 1351100.6 895481.7 711400.8 1360651 1175959.9 1033080 738178.8 1214920.9 1069973.9 851901.3 780155.5 1131630.3 1282648.5 1378880.1 1328331.6 1069509.3 803761 712620.4 895774.3 879160.7 1700270.4 850566.7 1313006.3 785667 1096122.6 965370 1017209.2 666017.2 1156671.3 876036.9 468584 545008.5 490461.6 829557.3 1270430.5 1243614.9 804242 112.9933_158.2 C11319 35-Dinitrosalicylic acid M-2H Unique NA 112.9933 158.2 4 112.9993_120.2 745751.9 360183 461964.4 446492.9 633508.2 624335.4 493093.4 1190300.7 580438.9 1128026.3 775882 836227.2 1104201.6 988269.6 544265.4 443457.5 654779.4 1674809.4 1016086.7 757881.2 433756.2 429080.4 656318.2 588817 138599.7 588719.7 369802.4 895610.6 1288861.1 391221.6 1071064.6 1391689.2 597564.6 1063636.5 613734.3 1356997.6 1374302.1 1210996.5 887163.5 1419847.5 886482.3 1165496.6 916809.1 1303511.5 1433619 599491.6 1387897.7 1426902.7 530044.4 536333.5 674051.3 908314.8 332829.4 410353.7 512004.1 488643 981061.9 777042.2 375308.4 540812.7 599993.3 796176.6 982248.5 977973 765882.2 1283162.2 372184.4 1403503.3 864379.7 524657.7 758225.5 1067702.9 1620260.1 886823.7 430565.5 293968.4 643800 1578850.1 916649.5 990378.7 605304.6 1121941.7 1266820.3 449181.6 229057.2 1113807.2 670100.1 1399819 1015138.3 889914.5 806234.4 1223609.6 1165198.8 727050 656727.5 1173880.1 1466228.7 691357.9 450690.4 564083 200063.6 372461.9 382595.6 1387430.8 832632.6 888902.6 938142.5 1081820.7 901283.1 1043794.4 1278711.8 554443.1 812958.5 715721.3 902000.4 1184121.7 1351713.3 732032.5 1170326.2 361864.2 931597.2 1126090.1 471887.6 623816.6 453938.9 1098852.6 518743 1641819.1 1273496.4 616334.1 964819.8 1548127.3 408364.9 887793.9 929101.9 1244005.4 495569.5 486214.6 1274749 983031 663999.3 912701.2 968585.8 1255564 554166.3 854818.3 286376.1 178570.7 425863.3 574296.7 605325.9 457795.5 752984.3 997733.8 707554.5 544068 903163.5 1648350 470110.8 255828.3 672862.4 912953.4 1120308.7 1085275.7 866642.7 622832 833377.3 1297837.8 579247.9 408275.2 438197.2 1628638 1325826.3 415948.8 514039.6 435814.1 915445.7 904448.7 737193.6 614395.6 627066.9 1580395.7 1412253.6 242316.5 880949.6 667672.8 1005114.3 1106580.7 1012990.2 436345.8 1310618.3 1573419.8 690025.3 1470927.5 1286737.7 1018818.7 550680.2 413131.3 852885 500752.6 331355.8 436093.2 1254664 1146022.6 1650751.4 845367.7 1342486.7 578193 1084904.6 849272.3 206334.2 845339.1 1230944.8 810683.6 625315.8 931175.8 686710.6 1341918.8 800414 865623.3 585952.2 1122202.5 157145.8 249120.4 1154592.4 1036074.2 925792 1046877.6 545576 726772 861529.9 598746.5 1023576.2 844418.4 391797.7 1162301.3 1223920.6 927663.5 193498.6 1489426.7 813832.7 993301.5 1821398.4 360986.4 460326.2 950285.1 1166558.9 112.9993_120.2 C00802 Oxalureate;Oxaluric acid;Monooxalylurea;Oxalurate M-H2O-H Multiple NA 112.9993 120.2 4 112.9993_192.7 1342154.4 609714.7 416852 762546.3 943407.1 960149.1 799700.5 968470.1 865375.7 777532.6 845349.5 733080.5 1087117.6 1107792.8 563441.9 657567.3 1271047.9 1137247.7 1051548.3 1184743.6 1132707.2 1254382.6 1209316.2 1060588.1 930433.6 640752 483912.4 953136.5 1313671 743833.5 1307953.9 996650.3 846562.3 842699.5 1215535.7 969428.7 1197237 1276560.9 1243812 1073267.8 829921.8 1016526.9 1010197.4 969790.9 1266770.5 1135732.2 877456.9 1004022.1 795560.8 377361.5 720244.8 572546.8 379317.7 619235.7 959270.8 946173.8 1018258.5 923383.7 1188818.3 1148745.6 820696.1 930268.5 882172.4 1031504.8 766040.3 1138865.7 945923.2 1144548 1297972.3 996812.7 695736 947683.7 1230130.5 1023294.3 656829.5 517895.4 529573.3 1160787.6 356183.6 1319026.1 936500.5 960970.1 1275945.5 1138731.8 685971.5 1097103.4 976270.7 1249422.1 1113997.9 1371514 696632.7 1062920 853538.3 1276653.7 996111.5 1004609.7 1274346.2 718895.6 768875.5 1062959.2 910776 298292.8 554559.1 764388.6 1242288.6 1151149 1311651.2 1118396.3 968147.5 969971 881840.4 869643.8 1315907 1041802.8 939160 1208083.7 928745.2 844411.7 782845 899156.5 799512.2 1101461.7 992641.8 626641.1 606466.4 1144055.4 1179726 1069602.5 1428762.2 986386.8 837435.6 1239732.2 1151136.6 888397.5 824594.5 499411.8 967135.8 894991.8 1147641.1 1219169.7 1146975.6 1207947.1 1318962.6 1125954.1 1125123.1 875521.8 501103.2 522200.3 579196.8 586977.2 433749.3 707051.1 1234869.2 814623.9 1037241.3 858240.8 959151.2 1282907.7 804133.7 974361.2 828726.1 1055676.7 1016004 987745.4 935806 847119.1 1016923.1 848301.5 915253.4 787019 1099419.4 784901.8 1279517.4 656332.8 529283.4 974085.7 1226351.3 1235928 1273499 1297368.6 498762.1 961809.9 814424.2 826934.4 1328942 1195728.4 843788 861952.9 1328907.5 1131716.7 1136255 1317102.8 1377477.1 1311545 1149739.3 1378642.1 621208.5 700202.6 415579.8 563011 725545.5 631517.4 1324547.3 1117368.8 1112144.4 1080719.2 1379414 950515.5 1093204.7 910002.9 761130.9 946924.6 973228.6 917451.7 1092813.2 724751.4 585003.9 977271.2 1103891.2 775306.7 778943.9 1155337.9 517888.8 505428.6 1317265.5 768990.2 1028662.9 1298109.2 1312210.6 810355 1396337.4 1291334.4 1190665.2 1346413.1 989733.9 1208616.5 912626.5 1188403.2 911987.6 1302590.7 1211559.8 1095694.3 978195.8 728489.1 364144.5 632818.5 1005302.1 112.9993_192.7 C00802 Oxalureate;Oxaluric acid;Monooxalylurea;Oxalurate M-H2O-H Multiple NA 112.9993 192.7 4 112.9993_293.6 2324264 569944.7 856135 1139541.3 577447.2 1302946.6 477214.8 882302.3 530815.6 647068.2 1626988.7 1629918.2 964207 526079.8 764783.9 738055.1 1107067.7 833282.2 1077415.4 1075019.5 743975.5 763496.5 595783 471143.4 982324.5 309725.3 665209 991180.4 1136663.2 906100.3 404434.9 608226.8 654593.6 627351.3 396456.2 677179.4 633752.2 451228.8 1211575.7 667612.3 523068.2 1058283.5 1573964.1 852245.3 1133345.1 1693379.2 1308212.3 885122.1 482077.7 578577.7 381211.8 1050781.3 1096916.1 561466.8 1769222.3 860093.8 1017051.5 1026991.2 1216104.4 1424186.5 905482.6 1390807.7 1221030 357555.9 549602.4 914351.9 1310076.7 213402.9 717766 1246300.1 366768.4 238467.6 420279.5 801438.7 755610.9 1167217.1 593184.3 644278.2 949065.5 958482.3 614215.6 494543.7 566919.3 487282.2 448887.7 1220415.5 969621.7 962517.8 302029.4 837975.4 961313.4 1272255.9 939514.1 386511.5 365064.7 1297258.3 1942958 810208 583459.9 557073.5 1180276.1 833528.4 333308.2 725124.7 962216.8 1429613.6 553035.4 943470.6 995015.2 880605.5 565889.9 1752788.7 1756043.2 1364659 1161814.9 171593.6 492779.6 1270992.3 1123135.7 1663043.2 561152.1 806125.9 955021.5 318636 770949.9 1203398.8 300594.6 650284.6 516163.9 625289.1 532461.9 1270880 897869.5 1383283.8 753975.5 615869.7 1791788.8 443455.4 689429.9 779210.9 350779.2 1033194.9 1102469.1 362245.9 718988.4 628713 837129.1 481945.9 612295.6 247591.6 283092.3 365234.3 605099.7 404292 743758.6 401319.3 726100.1 912827.5 734414.1 898921.1 468738.1 279398.1 420566.1 933658.5 1355947.3 773059.6 757921.3 1186808.4 1231531.7 462224 351547 974833.8 673110.9 713047.7 611577.2 1737614.7 1516288 1794545.2 1544410.3 726794.7 400220.9 1297019.6 684513 618378 1173581.8 758703.2 699745.9 1400137.8 1134591.7 666430.9 835146.5 558911 1148684.7 1545273.9 1262846.5 954502.5 557488.8 1266335.4 1933729.8 706274.3 814883.4 685358.1 615761.2 1300188.3 693017.5 296497.7 1529290.2 1096787.2 1381898.3 179842.2 1389052.7 1635621.9 1401726.4 1540447.9 612914.5 2159074.3 725122.5 1528324.2 783376.2 1034132.2 646060.5 504232.9 415288.5 1006521.9 780101.7 1249565.8 865158.5 286667.3 484752.3 1055546.9 1145007.8 1322363.4 983388.3 608116.1 402291 813058.5 290790.4 1231168.8 582236 1222713.8 818260.6 650483.1 433951.6 923023 288297.8 852569.9 555810.9 112.9993_293.6 C00802 Oxalureate;Oxaluric acid;Monooxalylurea;Oxalurate M-H2O-H Multiple NA 112.9993 293.6 4 113.0077_26.1 9068742.3 6395480.8 8777344.7 9728486.9 9705090.1 9319491.7 7204798 8258689.6 8394691.8 7409975.9 7058347.1 9720091.6 8324253.4 7430942.9 7242986.7 7752317.6 9199522.4 7797123 6474963.5 7969622.8 8950768.7 7825512.4 7231749.3 8068969 8160825.8 7036644.6 8120991.7 6746861 9529625.3 7023018.7 7945923.7 7184217.6 8275680.4 8392775.2 3878004.8 8052537.9 7145125.7 8159267.4 7940115.3 7639026.7 7717768.6 8470376.7 7728442.7 8829474 7510851.7 7771948.1 8797194.1 9382222.7 7396282.1 7864701.1 6948636.1 5964626.4 6812220.2 6777290.5 6802905.7 6649414.2 9645099.9 8999715 8546241.5 7141242.1 8464658.2 4770658.4 7079873.1 7311022.4 7941327.4 6964719.6 8048098.3 8632524.3 8815296.6 7599140.8 6705862.9 7288791.8 7618833.2 7898333.2 6461802.6 7653609.2 8082548.9 8891564 8845155.9 7818723.5 8701028.4 8613648.2 8014633.7 8969626.1 8901699 9182646.1 8773185.3 8158888.1 7292572.9 8440961.4 7589244.6 8191394.5 7739153.6 8908549.5 9564855.9 9223981.8 8752247.5 7642245.8 8552237 6897768.2 7053458.4 7733399.4 7635640.4 8050775.9 9396815.3 8944698.8 8470821.5 8038435.1 9021443 7477534.9 8123470.7 7797227.9 7692290.4 7385334.7 8203282.6 9303304.6 8628043.2 8753302.8 8176217.5 8087523.4 8589722.1 8426642 8246981.9 8583993.7 8114896.4 8037546.1 5907445.1 8241799.3 8460466.7 8177769.1 8083272.4 8087299.6 7884199.1 7716077.6 8200307.4 7304501.6 8042116.1 4215553.3 8609386.1 8964933.8 8861033.2 8780246.9 8837383.5 9087626 8044632.1 7876318.2 6552111 7159342.6 6563220 7698541.9 8045470.5 10047423.3 9433113.4 9822472.7 3790837.2 8350307.6 9541144.6 9000727.5 8782807.8 9376755.2 8293680.5 8611990.8 8549742.4 8179307.1 6670818.4 5871532.1 8413426.2 8788715.4 7755815.1 9069304.3 8403338.5 7370461.4 8247486.6 8454607.5 8567774.9 7333821.4 7387145 7167745 7334550.2 7815038.6 6967053.3 8579671.6 8199107.7 7702320.5 8109793.1 8344353.9 7566122.1 7267218.7 7975435.6 8793046.5 8299799.7 8813700.2 7894605.4 8412052.8 7850497.7 7585123.7 6245041.6 6149890.9 7221972.3 6383048.5 9176749.6 8883366.8 8693064.5 7550141.2 8132058 7519828.4 6605701.1 7876217.2 8115111 8625116.8 8315690.9 7824445.3 8233526.9 7781969.4 8707649.6 8085474.9 8179890.8 7454273.9 9286581.3 8189980.7 8546425.9 7804147.9 7931171.5 9275462.6 7793150 8049660.1 7741243.8 8362327.5 8437618.9 8229574.6 7763861.6 7534092.7 8077391.6 8206194.9 2022351.5 8982163.7 7655760.5 7476528.4 8049986.4 8316402.1 7827309.1 7864439.7 8070771.6 9837228.5 8666373.7 7741965.9 8111918 113.0077_26.1 - - - - - 113.0077 26.1 4 113.0244_292.4 1177282.8 1517599.2 1264946.1 1174202.4 809373.7 822366.6 729100 1843244.4 1229958 1180668.4 3718596.2 1657354.1 1294296.3 1382540.2 1838469.7 1357351.6 1987437 1858789.3 1439046.9 2462829.8 1842362.4 1474459.4 1120952.3 1963019 1879422.4 965163.6 1041921.6 1798127.2 2181575.1 2463047.7 1931819.3 1923035.3 1792781.9 2472919.8 2580148.6 2969702.4 1345340.2 1657764.7 1329690.1 2067401.9 1578693.1 2265366.1 955858.2 1908221.9 3570701.7 1464424.2 829825.9 1657842.5 3232105.8 1760552.8 1359169.9 1215020.5 2136208.6 1597922.8 1062802.2 462651.6 2027214.6 1008360.2 2641261.3 1460765.2 1827814.7 2082233.3 1449559.3 1424820.2 1752985.3 1107196.7 1581017.6 2633499.1 1229530.1 1117874.8 2778567.6 3246571.9 1617550.4 3754465.9 1206941 2737248.9 1427500.2 1585926.8 3108726.5 922881.7 888995.2 2347832.1 1238762.5 1544930.1 1936780.5 1260670.7 2444614.1 1826731.2 1668191.3 1819344.5 1983185.8 1482732 1799373.2 1679317.3 1296611 1323853.2 471732.4 1491239.8 2818674.4 1615318.7 1501261.5 2251751.4 3491180.1 972038.8 855483.8 2742655.1 2190913.4 2730585 2094063.1 1970304.7 2271817.2 2398379 1573899.6 1432869.9 1943816.2 1445910.7 1647217.9 1452573.7 2029438.1 2299756.2 1437531.6 300795.2 1300715.2 2740997.7 1432704.6 124567.3 2541337.4 1605640.5 2756658.7 2612248.2 1388609.3 2379295.9 1275076 1173863.3 844862.9 1550998.9 2223498.6 2255048.4 1739844.6 1500731.9 1567754.1 932013.9 1508331.9 1104418.2 835741.1 3174220.7 1596544.7 1482827.4 1536312.2 1756846.5 2504479.4 2325631.4 1482579.7 1142921.6 3782348.3 1163635.4 999913.3 1645236.6 772281.1 1677626.4 1649002.1 1263573.9 2009412.1 2023546.6 1040786.9 720786.8 1777484.9 513526.5 1936158.5 1312986.9 1911827.6 1507744.8 1879348.7 2830285.9 2342812.1 1442201.4 2450944.5 1964359.1 1299308.8 1140684 3028643.5 1443316.1 1518817.6 1884485.2 2366679.6 1155524.7 2041711.7 730468.2 1498103.1 2726497.2 1436503.1 1756137.3 3422113.2 2549139.9 956136.9 1379541.6 2352823.6 1377326.5 1596814.9 1111954.3 901027.9 2789407.4 1643062.3 1947199.3 1332678.2 1583620.3 3636525.1 1565628.2 1244770 1253245.6 1664295.1 1435190.3 2243848.7 1362086 2301405.2 1276817.5 2120665.3 1656770.1 1334948.5 1326030.6 2775465 663958.4 985140.5 1502555.9 1676406.3 2861732.3 1439717.6 1338533.2 2786962.7 1385258 3187763.8 1823329 1137348 2008114 3989048.7 1453643.9 1228846.5 2424099 2422813.6 1717448.4 1219389.8 1806462.3 1264120.4 1440597.3 1223046.6 1340986.5 1994009.8 113.0244_292.4 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M-H;M-H Multiple NA;NA 113.0244 292.4 3;3 113.0245_23.9 10391024.9 4678298.4 12634028 12909911.3 22146226 11404174.5 27073901.1 23268117.6 15311571.1 10083353.4 27729063.9 22661105.6 16201810.4 19696467.1 26686506.9 20226444.7 18689239.6 11929254.3 7192591.7 13618775.8 16265403.2 21292869 24712728.8 24297246 13000400.5 11923939.6 11160379.7 19938771.6 17265516.9 13466485.9 17806762.4 15281917.4 10232087.2 23664434.6 10219734.4 17760865.3 11343401.1 15896089.5 24541291.6 10585504.7 10038659 10383011.5 13027025.8 16965436.6 17642247.9 20219915.1 12173508.4 11598143.8 11396744.9 11141576.3 3453237.5 3934041.2 12948396.6 11823763.4 11848608 12645003.2 17786525.9 11944479.3 22702272.6 23939453.8 12163311 21523350.5 21963096.4 21843927.5 22207454 17013807 13957876.7 30194295.1 12998132.9 12469790.3 12091852.7 10788404.2 13056905.2 15304125.6 10286285.4 11183474.6 17072370.1 24264091.2 13597362.4 15571466.6 13138194.8 31910770.9 13600558.1 24079943.7 23771544.4 18645835.1 12293021.8 19393716.4 12407129.4 17762638.4 24067450.5 9856798.9 13207853.3 20681148.7 12159406.4 21118410.1 12592906.9 9817268.2 9171326.3 3575258 4966687.9 11091631.4 10076992.4 22053942.1 10892107.7 20788777.9 14526082.2 11592162.3 13804644.6 15554813.6 21785321.3 18026350.6 15063012.6 16617494.8 14925663.3 18360336.3 11871559.8 23479850.6 18878097.1 14198252.8 19903846.8 13772602.7 11757461 12090691.4 12185458.2 13555162.4 7782519.9 19291986 28861128.4 23887294.8 20901475.6 11714117.5 11828807.6 6919187.2 12162349.4 23603210.1 25136729.1 6095856.8 21587725.3 20005748 25567902.2 12784274.7 21836389.8 17843184 16291244.6 26979180.1 14122513.9 15777784.7 7259276.2 4002401.7 10745250.7 7373884.2 23933679.4 20336447.3 16212259.3 19265187.9 12962418.8 24492784.3 12912104.1 12269988.6 13040234.8 14062900.7 18947873.3 14559368.4 10436540.1 10280063.6 12954082.8 11415412 21748798.9 29230133 27292906.8 14196847.6 22762309.7 12376571.6 8583316.9 22234745.9 13238351.2 21695660.9 13033606.5 17399506 13319009.6 15193157 16634814.8 16948559.9 20800079.1 11381429.3 25519797.5 10419335.2 28577704.4 13911346.9 15259500.5 20618590.9 13146509.5 11679517 14042682.9 24137864.7 12252011.5 7954120.5 4792532.1 4392525.4 10655966.7 10900704.3 12740288.1 24977208.2 25508474.7 19740824.7 25359249.8 22896190.3 23806326.7 13767975.3 17316682.8 23102990.9 9615319 22700270.7 14967228.2 26017156 14001715.9 21936369.5 13605548.7 17357602.4 14825438.9 16807606.3 11214944.6 10894441.6 15930909.3 16079683.3 23004244.8 25222168.6 24546683.9 15831691.7 16376025.8 9351904 15969909.3 15149016.3 5441757.8 13429821.7 10490018.4 24616737.7 11475775.2 11958776.3 14927195.7 13816837.1 18627991 9562856.4 9196203.5 4561163.4 7708903 113.0245_23.9 C00596;C07091 2-Hydroxy-24-pentadienoate;cis-2-Hydroxypenta-24-dienoate;Oxopent-4-enoate;2-Oxopent-4-enoate;2-Hydroxypenta-24-dienoate;cis-Acetylacrylate M-H;M-H Multiple NA;NA 113.0245 23.9 3;3 113.0357_167.8 867938.1 453496.6 511602.3 276129.1 436441.9 444470.3 649965 581008.8 603943.7 445778 0 572782.8 303054.3 539384.4 384284.3 0 640373 564441.9 481504 379037.4 388796.7 568984.4 464524 601175.2 483766.4 405849 0 217364.1 557392.4 421960.6 521387.9 629536 354066 483257.7 94986 670242.4 397711.4 652786.3 350209.8 93501.7 643091.9 578035 520924 560472.1 528370.6 549527 418055.3 688624.3 503888.9 460891.2 529055.7 292080.7 429416.4 322363.8 398957.6 595494.9 411349.5 276996.6 492035.3 230412 222937.6 419182.3 456047.3 353511.5 618350.6 229939.5 568744.3 640817.1 678440.1 442396.7 663941.5 396469.3 646515.4 301895.9 370501.7 250211.9 617341.7 541830.4 264654.8 539833.2 548266.9 589583.7 476320.8 745746.2 519106.1 503166 552919.5 563689.8 615314.8 734312.4 573092.7 560036.5 542428.5 664427.4 554667.7 857403.5 558405.7 505872.7 474162.4 228662.6 318150.7 339412.3 157908.5 483381.8 319406.6 580688.1 526909.2 661300.4 585810.7 362459.7 632524.4 734650.8 370339.3 676313.3 633611.9 714756.6 375553.7 612444.3 677257.5 649420.6 426559.6 516169 309909.9 269675.8 541556.6 433881.6 348415.1 612111.6 313462.7 480235.4 427778.9 421289.7 539895.4 422997.2 725639.1 485418.8 724754.8 679302.8 275505.2 512586.3 572306.7 444513.6 558541.5 612994.2 659316.7 557957.9 500601.2 159767.3 265802.8 368637.5 211249.2 415080.2 507518.5 479457.4 399690.3 465076.7 530847.7 246779 573707.1 476192.7 556163.6 548471.8 534935.1 584133.7 355583.9 261274.9 626384.5 604348 479381.3 421799.6 576629.3 587335.3 409927.2 342519.7 322936.4 529334.8 343563.5 229323.1 445597.6 608207.9 339305.1 404895.9 588153.6 689674.2 691486.4 763256.5 493753.1 818505.8 384244.7 501343.7 711230.7 766394.8 195650.9 676733 675942.3 765570.9 395022.3 405100.8 446128.5 175259.5 189117.3 389241.6 646321.1 580103 364740.4 518062.5 584446.2 520424.3 698944.2 420234.7 512874.7 578240.5 625690.9 277760.4 474664.9 718023.2 696498.8 378202.7 630223.9 467543.1 641899.2 366778.9 485374.7 591532.3 614554 735654.4 593248.9 470222.9 168724.1 527279.5 420084.3 615562.6 589990.6 599768.4 459738.2 664533.8 741129.3 394836.9 620592.1 297650.3 168510.6 651813.9 286534 375299.5 500891.4 338265.5 508033 113.0357_167.8 C00429;C02512;C02565;C02777;C08311 56-Dihydrouracil;Dihydro-24(1H3H)-pyrimidinedione;Dihydrouracile;Dihydrouracil;56-Dihydro-24-dihydroxypyrimidine;Hydrouracil;24-Dioxotetrahydropyrimidine;3-Cyano-L-alanine;L-3-Cyanoalanine;L-beta-Cyanoalanine;N-Methylhydantoin;N-Methylimidazolidine-24-dione;25-Dioxopiperazine;Diketopiperazine;25-Diazacyclohexane-14-dione;25-Piperazinedione;Glycine anhydride;Muscimol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=BXRLWGXPSRYJDZ-YEQUQEJONA-N;InChIKey=RHYBFKMFHLPQPH-UHFFFAOYSA-N;NA;NA 113.0357 167.8 3;3;3;3;3 113.0609_151.6 505578.2 570527.5 376902 301878.7 465691.1 236252.1 250205.3 212385 392856 126918.9 284405 253805.3 208279.5 360133.4 223381.9 189616.8 213103.5 216584.8 407613.7 222355.4 288235 266065.1 110296.4 162100.2 244171.2 209322 238402.4 512204 0 410350 250821.8 176283.9 270487 448499.5 274195.7 147338.8 266084.6 302436.2 259306.6 326426 308035.2 206808.1 240603.7 215301.3 390974 397440.8 356545.6 211827.5 219320.5 238066.3 378562.5 231949.6 83366.9 298646.3 384959.9 303337.9 311821.4 163498.3 190968.6 356540.6 327617.1 160812.4 373389.2 294368.1 271611.2 379616.4 413912.6 282690.6 307244.3 99502 317967.8 541895.3 146409.1 327209.2 384110.6 337035 622362 241109.1 236359.7 188694.4 171541.6 158889.1 242921.9 248361.1 337530.4 313172.3 325308.4 362692.4 144199.3 411485.4 229001 205821.3 325388 304872.6 238431.3 340223.7 136911.6 324646.9 302992.7 391029.5 362257.1 256725.6 265730.7 135643.9 279401 333981.7 335674.8 408690.3 296386.2 255405.7 515605.5 180609.6 278088.7 154499.7 323088.7 375625.8 257935 384955.1 311053.4 268946.5 333337.4 282876.9 331025 158624.2 117521.2 195906.8 304376.7 389408.3 291888.5 120776.5 102763 453889.3 314359.4 344503.8 295124.6 198022 506318.3 411052.9 372824.1 258023.7 412039.8 278763.7 179663 275572.5 224341.5 46696.9 357786.1 317664.3 160709.8 265423.9 302020.8 270144.5 297904.9 391376.9 159988.1 306500.7 188800.2 351669.6 288135.1 69765.6 244282.5 226445.9 238951.6 347719.4 144890.5 476862.6 307561 174453.1 309322.1 100191.7 249073.8 344095.3 365850.3 391365.4 384802.4 293563.4 303302.6 443976.6 111634.3 277421.1 183680.7 366311 292329.5 60874.6 228566.9 277719.5 381873.2 377938.5 460526.5 368094.7 108888.6 370663.9 463135.1 222311.6 223821.6 337006.8 268145.9 311301.3 439395.8 195354.1 244334.5 167723 419544.7 331569.4 0 265480 227546.4 342333.3 328257.9 284913.1 128188.9 258088.2 313218.9 285887.3 209759.7 240516.1 277069.8 498678.3 247096 344840.2 190704.9 159127.6 109242.5 288126 304115 256633.5 440857 247008.3 479503.4 419645.2 369375.4 506640 201258 276462.4 325891.6 321625.4 289782.9 161358.3 512608.6 229668 305430.8 423896.7 64128.5 254019.5 204533.2 206269.7 395643.2 113.0609_151.6 C01147;C01880;C03228 2-Hydroxycyclohexan-1-one;2-Hydroxycyclohexanone;Adipoin;epsilon-Caprolactone;6-Hexanolide;1-Oxa-2-oxocycloheptane;2-Oxepanone;Hexano-6-lactone;3-Hydroxycyclohexanone M-H;M-H;M-H Multiple NA;NA;NA 113.0609 151.6 3;3;3 113.0972_38.9 5027974.7 1663475.5 0 873770 0 875048.3 702745.9 0 329243 1145929.3 469946 478303.7 0 0 836895.3 2016662.7 0 0 786131.2 1207845.5 629918.7 0 639019 81444 0 0 0 725354.6 0 661500.6 0 0 335031.5 642933.4 0 422872 0 1263094.2 1046959.5 563390.4 0 0 0 399724.3 1079528.6 793474.6 0 0 1187476.7 1741947.7 1546223.7 2080698.8 555872.8 1407917.6 953728.6 769573.1 1317557.2 535783.1 501078.2 0 708474.4 0 666008.3 0 0 592632 0 0 578803.1 1018591.8 0 1737875.4 1093373.4 1102551.2 224162.4 0 366530.6 410721.6 108790.3 0 964546.7 0 337511.8 0 736976.7 851114.2 670592.2 0 494081 519608 2160912.6 952496.8 680815.6 1141147.6 0 0 168637.1 4847676.3 0 2135060.5 2441140.9 0 0 370653.3 678963.4 0 1097636.6 0 15477.2 0 0 1708555.8 434397 0 1491333 1244984.2 643642.2 2663911.1 0 673453.2 386177.5 0 0 0 433262.8 556627.8 365770.2 0 0 0 0 0 848572.2 3928.5 0 1959510.5 0 246059.5 560030.1 0 0 1441512.7 683210.7 782918.2 1224465.1 1251950.6 0 286638.4 3203361.7 2119654.1 1555986.1 0 0 0 1016260.9 0 3543139.1 0 255140.8 1054823.5 0 0 0 266893.9 0 869165.4 532080.7 151583 0 0 591630.6 737532.8 0 0 1272574.3 252291.2 0 683364.7 642065.3 0 0 129741.4 491928.3 1576974.8 0 0 316515.2 1558524.7 326219.2 1188989.5 0 0 1579440.9 1601554.7 0 0 0 1712731.4 2473443.9 1889626 2431298.9 0 394315.3 758617.1 1250519.7 643011.7 568082.8 530916.3 682076.2 0 662515.4 773033 1682847.7 1328179.8 1214626.7 494062.5 0 0 0 366217.3 0 459319.8 0 1032153.9 323333 0 0 1118590.7 356113.5 593480.4 1098896.9 715101.6 0 0 356683.5 491355.3 873104.6 0 0 549880.3 0 214519.6 0 0 0 1836852.2 4722131.2 113.0972_38.9 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M-H;M-H Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 113.0972 38.9 3;3 113.3289_49.8 0 0 0 0 347197.7 56435.3 331207.2 774894.7 222039 209714.5 78628.3 136310.6 599192.7 259629.3 187148 303475.2 323409.6 350191.9 524941 1100212.8 212861.7 123782.6 26455.4 359770.6 0 0 0 419858.1 74196.9 324938 466212.3 0 0 224133.6 541383.9 0 213395 48619.4 220411.7 170624.2 505262.9 680851.9 103933 493297.5 283166.8 758558.4 566661.5 171551.2 0 0 0 0 0 0 329480 429703.6 467424.1 187029.3 0 0 278237.8 1109920.9 0 223309.9 251811.5 0 179720.6 204653.5 0 0 241546.3 0 287686.8 0 0 0 0 213443.4 218220 0 213264.4 139325.7 0 0 267950.4 185862.8 161597.4 0 1288828.4 0 210990.5 184816.6 232045.3 0 0 589368.5 413927.7 0 0 0 0 0 0 380674.3 332841.9 109356.8 214043.7 0 0 653615.8 457885.4 265737.2 357206.8 200650.2 243402.7 449217.9 155960.3 178421.4 174089.3 224386.7 359180.1 215081.9 147803.3 0 403153.3 169536.1 791697.2 305410.4 253721.1 184575.5 203744.6 281004.2 0 219901.6 156517.5 0 220079.4 0 153464.2 0 267718.5 467748.8 157350.5 490092.1 253966.5 501080.7 0 1643973.2 0 0 0 637561.8 0 209027 0 267883.8 213296.8 124302.5 458623.1 343317.4 185510.3 614311.7 0 257029.6 41590.6 364916.9 206649.7 169150.6 72077.3 216582.4 0 518105.5 253940.2 0 0 361905.6 956789.8 883563.3 108108 141481.7 0 301304 410695.1 351309.9 359808.3 595518 828134.1 343594.1 108698.2 227845.8 121780.3 152392.5 0 299230.8 225336.6 472771.9 0 0 0 0 0 0 0 247020.7 156173.6 0 560694.7 608660.4 1107511.4 0 237545.1 194145 26232.2 287511.9 0 255458.6 110818.9 163056 24167.2 181314.6 259256.8 0 0 0 220881.7 644382.9 83476.6 0 0 306771.5 256969.9 117241.5 326189.9 167070.2 0 85181.2 168360.8 829134.8 607405 646142.4 527085.5 510503.5 299489.7 0 0 0 252706 113.3289_49.8 - - - - - 113.3289 49.8 4 113.88_226.4 1295240.3 1181716.9 1543106.7 1170784.9 2102666.5 2394211.9 1566406 1091061.2 1832470.4 4111574.2 1361640.9 2051133.4 880944.8 982669.4 524105 1742518.9 1629624.8 1648169.4 1670419.9 4082107.9 5460780 844006.4 763338.1 1131008.9 2163478.2 2033502.9 958053.8 2512424.5 4746171.7 2001104.6 2025529.1 2720654.9 2249971.7 5179769 1576520.5 1014162.2 3497992.1 1204322.9 1610789.2 1751548.9 1511707.1 1366479.1 6331423.8 4127434.9 955488.6 2005476.2 6102857.4 2190039.1 1321771.6 2074604.7 865511 1255883 1513962.6 1317030.6 1679096.5 1702689.1 1191807.8 1097194.1 1539353.3 2022792.1 1665382.3 2584243.6 833674.1 1850256.9 952652.6 3016307.5 1849429.1 1522965.8 3062905.2 5925917.6 1936939 5085513.4 3034686.7 4123589.3 1615035.8 1118873.4 1794210.6 1319351.4 1348672.7 7496840.3 1476070.1 6215629.5 1721006.9 2302385.6 1419238.8 1491814.1 1149044.4 1197598.5 2775682 3078221.4 1328940.9 1691658.6 2225734.9 1754335.4 1914415.8 1562351.9 4665996.1 1048220.6 1368882.9 369206.9 1003334.7 2249419.9 1082097.9 1345550.1 5027330.2 1407959.3 898865.7 1080626.5 6390924.5 1030328.5 734349.8 1108616.3 1994203.8 835916.8 2527741.1 1720715 1698309.8 2303659.8 5462758 865128.1 1263267.8 2429024.2 2357751 893755.6 2703674.6 4193509.1 1374398.7 1074188.2 2541349.4 1200794.6 788474.6 4503815.2 1427224.3 1668721.3 2908567.4 857187.6 2311856.3 850881.6 3091597 4067693.8 533300.1 3850012.1 1101036.3 1274409.2 4468352 4885096.2 1983863.5 1153615.9 3182946.1 1586655.1 2544965.7 737729.1 2029839.8 863392.5 4158843.1 526241.1 6783334.6 533766.7 936113.8 5488682.8 1223241.7 2234288.6 1610468.6 3560499.3 1949285.6 1294470.1 2778854.6 491795.2 2348342.5 1604436.8 1858485.4 891635.6 1083323.8 674698.5 2106554.4 1068510.2 1492124.1 814902.4 4133595.6 2985563.8 3946243.8 2195924.7 2659921.4 5847467.5 2955855.8 2037079.5 1558370.4 1323038.7 4322391.8 1365597.1 255503.2 2814331.5 1739587.3 1325538.2 3711860.9 1389371 1530205.5 1640824.8 1764016.2 66748.7 1166449.2 2854948.3 2315959.4 2362798 1255736.9 2895460.1 3134080.4 2134839.2 1085915.7 2365832.9 1628181.7 723477.1 1170681.6 979260 253898.7 1634287.2 4736196.6 1704476.8 3312687.5 1425105 905995.3 992530.8 3448608.6 1055172.5 4117821.6 960062.6 725493 3746911 4100577.2 2057373.7 6507816.9 1908577.9 2246666 810407.5 1225970.9 6408856.2 554032 2402498.6 2347682.8 1967469.3 1257314.5 1465355.7 2454434.2 3620762.9 1405749.7 2048915.9 2518430.9 113.88_226.4 - - - - - 113.88 226.4 4 113.9366_36.4 0 0 0 0 1108437.5 1623788 2566395.4 1348828.7 2331195.8 1764219.8 0 0 1601142.8 0 2576104.2 305658.4 0 2151286.9 0 3381932.1 0 0 734987.8 0 1484658.1 0 0 0 349135.9 0 544267.7 1863873.4 0 0 0 0 0 0 444010.1 2056604.1 76890.5 0 907058.8 849631.2 0 1787932.4 3112879.4 518859.8 0 0 0 0 0 0 2650190.8 3125779.4 1055767 1788177.3 1651696.7 1434291.3 819641.8 0 1152870.4 870746 0 1530754.7 0 106626.8 2975641.8 1355951.3 1531399.5 1362042.5 1000320.3 599358 0 0 941449.4 152901.3 1249757.6 2563065.6 0 1742342.2 1831195.5 1970954.7 578752.7 0 1468339.8 1951174.8 1408808.1 886975.8 5012390.5 0 1030956.3 357979.4 200925.6 940111.6 1848394.5 0 0 0 0 0 0 1360042.6 1441535 2304072.7 970940.3 3185189.7 1263551.3 895064.9 1173448.9 1383160.8 669427.4 605818.7 0 0 0 0 1368449.7 1693220.1 1781027.8 343694.5 723170.6 0 0 4694741.6 1122393.5 643746.1 0 664058.6 2594520.7 0 0 1387801 427363.4 0 0 0 0 1600275.4 1020772.6 0 3068948.9 0 814723 3956180.5 0 0 0 0 0 0 679498.2 0 885858.6 1162398.6 1854143.1 738222.6 636198.7 0 1282306.1 2040948.1 0 506953.8 0 281690.2 1204105.8 1817261.5 0 4456616.8 530746.1 1486435.5 1706697 0 0 0 0 1228098.6 0 0 0 0 0 850556.6 2578899.8 544021.3 970503.8 1669226.7 723020 1824478.1 2537431 1444175.1 4282325.4 2175523.2 750719.5 0 0 0 0 0 0 0 2004430.2 745172.6 0 0 1433375.5 1131014.5 2031040.9 0 1493718.5 1526193.7 1112719.4 837961.6 0 942089 2130245.2 1790806.5 834772.7 0 1186985.4 976716.4 0 0 712424.1 1773858.2 0 594971.6 0 3021276.4 0 5648264.5 713221.1 0 0 414690.2 1107894.8 1163659.5 0 1139465.2 720971.6 1924140.6 3290219.3 0 0 0 0 113.9366_36.4 C15505 2356-Tetrachlorophenol M-2H Unique NA 113.9366 36.4 4 113.989_165.6 13606835.1 10069309.8 9705600.8 9685304.6 11250237.4 10630054.4 6946868.5 10528157.5 6836139 6787663.2 6623219.6 10463495.6 7014872.8 11059114.1 6656596.7 10697069.1 11169824 10866077.5 6622875.2 11090328.2 2739870.7 6581283.1 11005232.3 11466565.2 10849127.1 6224468.2 9538747.1 10173419.2 10170215.3 10299456.3 10592594.1 10646501.1 10913477.7 10930542.3 5803508.5 6884665.7 10792778 6160870.1 10436853.7 11658161.4 7000774.1 7843202.4 8994600.3 11572950.5 11090747.7 7461311.9 11675405.8 6775486.9 10640266.2 10428888.7 5896284.4 9153853.7 6473378.2 6517126.4 10398516.8 9959060.5 7255227 9849680.4 11036381.3 11155937.4 9733019.8 4586183.9 7098847.3 6921640.9 9676401 8427107.4 7208041.3 7835270 13017350.7 12550585.7 10225066.2 11437908.8 10320588.8 11376775.6 9013366 6311521.6 7644131.9 10559092 10228039.8 12460340.8 9864780.7 11980460.1 10846461.5 10808611.2 1247772.3 10043344.7 7359109.6 10082164.7 11048781.9 9258455.9 9886798.9 4142340.8 9753982.5 11160135.7 12223828.2 10184529.9 11281716.4 9556078 9161469.7 6211036.1 8747193.3 8700151.2 8934905.5 11364961.6 7305744.6 10368746.4 7711758.9 10383970.3 11427519 11747041 10626082.7 3171451.3 12377660.9 9757922.4 10966810.4 3003751.4 10688022.2 11315125.4 7906465.6 11694219.9 9783441.9 7825986.3 7401348.7 5775345.4 11041716.2 6891901 11275731.7 9880900.4 10906847.2 7047422.9 10162142.2 10812316.3 11347729.9 9249548.6 8073917.4 11580983 11750535.2 8387559.8 11695164.4 10875825.5 10703619.6 10723675.1 6451542 6517005.6 10596232.1 4154112.4 9654164.4 5797317.7 9364326.2 6536216.5 9477182.7 9348012.3 8255033.2 8027967.4 12182692.7 11528426.8 11571124.5 11773165.7 11881303.2 10808461.6 10864233.3 7957692.2 12021251.1 11108493.7 10118551.3 8392534.3 8065287.1 7923430.9 10805531.6 12126478.5 11629230.3 12104938.8 11834863.5 9619916.6 6079427.5 4742335.8 1500961.1 7644185.9 7330826.8 11502411.5 7665478.6 11183554 7957343.7 7888143.2 10922551.3 11735244 10373070.7 7140057.9 8650443.9 4575246.5 7354010.4 8686372.8 10468110.8 7953570.4 7846645.6 10927877.9 6992063.5 10792196.1 9592395.1 8547788.7 8317443.2 8718064.3 7641781.9 10781118.2 10621738.6 10645345.4 1642954.2 12390721.3 12412028.6 12117166 11744028.8 11450101 10834769.2 8576488.8 8000464.5 11739360.3 11176907.5 10951801.7 1612378.6 11371599 10814315.8 7997676.9 9221197.7 8957839 8103175.2 10470945.9 5040249.9 11236812 8067050.7 11110295.8 10591874.9 10432398.1 10147183.2 7909658.6 7733500 7384953.6 10275650 7133209 10662590.1 10347369.1 6947915.8 10254596.8 10621852.5 9106457.4 6237228.8 8863834.2 9964595.6 113.989_165.6 C06949 Diazoxide M-2H Multiple InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N 113.989 165.6 4 113.989_24.2 15561228.9 10931867.5 12317621.3 12158151.7 15361630.5 14858680.7 11383761.8 13558135.1 12136856.1 11279040.5 12514506.8 15209821.7 13420604.4 12947047.7 12586608.7 14360615.2 16195717.8 13349042.7 11530326.7 12653739.8 14142008.1 14147583.8 12439034.2 13473124.2 13247463.3 11552262.3 11141082.2 11805906.9 15410914.2 13269370.7 15089785.7 12842525.8 13149491.5 14467951.5 5700282.6 13423835 12569572.1 15262849.3 13373243.4 13625272.1 14028972.9 12919114.6 13526904.6 14428197.1 13237415.1 12871908.2 16152001.8 15459501.7 12501464.5 12560502.4 12057517.3 9899646.3 11413426.2 11378671.4 11230464.7 14431908.5 15425006 14957848.2 14050421.9 11106990.2 13965573.4 10376839.5 12810853.3 12638163.4 14458192.5 12795268.1 14563826.9 14950250.8 13472603.9 11042226.7 10714480.2 13103204.6 13152178.3 12429142.5 11366720.8 11343525.7 13900285 15956203.9 13837079.9 12560763.2 14732936.7 13560006.9 12081537.8 15480458.3 14301585.8 14280431.1 14550045 13808331.5 12801611 14524884 11986256.2 13479418.5 13915311.5 14342784 16508970.7 14466280.7 14688439.4 10978972 13828243.5 9526018.5 11384766.7 11958664.9 12461725.5 13695641.4 14933403.5 14296699 13797576.2 13567112.1 15021018.6 12281694.2 12983221.9 12357903.4 13714204.1 12715217.2 14352994.4 15486875.3 14446264.3 13604701.1 13065390.3 13344566.9 14381092.2 14082138.5 13662984.4 13275538.7 13909574.8 14236992.2 9757799.6 14353132.5 14493384.1 14421588.8 13951182.5 13952175.1 12974865.4 12874097 13993780.7 13060870.2 14650597.8 10360814.6 14528691.4 14113226.7 14618869.8 14225066 14353622.2 14318431.5 13256571.5 12087992.5 10102724.2 10981583.7 9981314.7 12705776.2 12438687.5 15331079.8 14859915.9 15037803.5 7267544.7 14128995.3 14895422.1 13933603.3 14960076.2 14923538.9 13093553.7 13280206.9 14607817.3 13562016 11582467.6 7031514.6 13940912.4 14616409.9 13357875.6 15446112.4 14449916.7 13342439.8 14060261.7 14419623.9 13895823.4 12907811.3 13228646.9 11994041.4 13282649.3 13278645.9 11988347.4 12505559.5 13783221.1 14309509.8 14396552.1 13200829.6 12772955.1 12376456.9 13951504.8 14535958.9 14455387.8 15496613.3 13337360.9 13664310.6 13483998.2 13270055.9 9932354.8 8881630.6 12526314.4 10571967.9 12332476.7 13270663.7 14657954.2 13107296 13486990.1 12315609.6 11351352.3 13637191.4 13380974.6 14393124.2 14351488.7 13868400.4 13693022.6 13318844.5 14464054.6 14128364.6 13886778.2 12121630.3 14557419.6 13491289.3 13684520.1 13307477.2 11798877.7 11207002 13182923.1 13771093.8 13371056.9 13993576.7 14492317.7 14015739.8 13947372.2 12553939.4 14097662.9 14818872.3 3085290.5 14900614 13787214 13620882.8 14713274.8 14050045.8 13835758.1 14252116.8 14334216.4 13333483.9 13844348.1 12945147.7 13300870.9 113.989_24.2 C06949 Diazoxide M-2H Multiple InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N 113.989 24.2 4 114.0197_135.3 248030.3 306797.2 643252 333054.8 232198.9 354084.9 342318.5 304821.3 517404.4 277915.2 478925.1 442689 466786.4 214309.4 678343.6 533885.6 359261.6 356431.2 146279.3 426198.1 132245.6 288885.2 438979.9 420882.2 309308.8 370281 298632 256000.6 352593.1 504642.1 425495.7 380105.6 202865.2 188013.8 488194 441231.6 78631.1 179593.5 439812.3 252623.5 311992 287777.9 503602.4 555663.7 688673.9 219277.9 423034 411025.3 601689 401375.8 485052.1 520715.6 447528.3 565565.1 621559.8 230124.1 721292.9 187836.1 484159.4 458616.7 340652.6 139138.3 419930.1 444406.2 565958.3 314307.6 212384.3 227907.5 300998.4 292826.3 728909.7 192454.9 483257.8 414407.1 238961 393240.5 375886 294787.3 241104.4 238248.8 246858.1 221661.9 368823.9 447722.6 251094 414880.4 350204.8 477051.9 334258.1 424149.5 374409.6 208517.9 430156.1 191520.9 714723.2 362766.8 541168.5 261881.5 329736.6 250768.1 657967.5 304082.1 343693.6 367397.5 334614.8 875195.6 789836.1 404292.4 372791.2 215188.1 340242.1 315409.2 280805.1 415180.9 463019.7 403350.6 551266 335954.7 486097.6 182889 395655.1 417370.7 254087 343812.1 249108.7 210339.1 408492.9 393884.8 558644.4 415249.2 215433.9 334248.2 517586.7 297217.7 158716.7 348878.4 314839 194774.2 283913.7 213327.1 497838.7 317853.8 429623.6 214627.8 167356.2 433503 326072.9 486222.1 476758.5 386554.4 462381.7 328133.3 346515.9 276057.2 514759.6 302581.1 401545.5 147620.6 330986.1 305693.4 290063.6 211157.1 529167.4 367777.9 553786.4 150876.1 539319.7 403849.1 495349.9 303270.3 472357.7 127889.1 176741.5 273088.5 311319.4 387113.8 331918.1 187856.7 552761.2 282369.8 819544.9 322035.4 405501.9 297124.3 342590.5 324392.5 393927.6 337755 569260.4 163082.6 489362.5 431012.7 521650.5 793712.6 303269 431052.6 283428.2 277885.6 475236.2 318922.9 194173.3 303053.1 287609.8 367502.3 262477.2 269549.9 250295.8 233849.5 431398.1 219728 765091.1 389880.7 435491 432077.5 184210.6 533994.2 523740 480383.5 302297.8 113099.9 376498 425667.5 355978.9 291697.2 242978.6 363109.8 339877.3 442982.5 364745.8 256467.8 177022.3 411540.5 241152.7 479651.5 319017.1 512002.4 785331.7 352136.3 376571.7 377691.3 221388.6 581267.4 202613.3 417041.2 568903 544324.7 606464.3 114.0197_135.3 C01596 Maleamate;Maleamic acid M-H Unique NA 114.0197 135.3 3 114.056_293.1 1493708.2 619063.7 1648316.6 888146.2 1478129.3 1559026.3 1185116.5 975944.2 1605053.4 1686003.9 1698248.8 1467016.1 1844987.2 976632.6 825505.4 1200304.6 1089259.1 2515581.2 2859547.6 1634142.2 850886.5 1417061.4 1236127.6 1203005 2963243.1 2425770.8 1615005.2 1463892.5 2421342.8 1206342.7 699336.3 1447925.8 1587996.1 1783022.7 709711.4 625191.7 2394081.2 1114921.1 997266.6 1708642.7 1018216.3 840650.5 2445835.7 3881558.6 2181543.1 1273906.3 1461380.9 618076 2242858.8 1402803.2 1049344.8 1304756.5 1883445.9 2352998.3 1305437.6 1006931.5 1022951.2 1857203.7 892731.4 1989984.6 2199812 2256665.6 1577331.5 1569619.3 2566689.7 1726601.6 1383826.9 552920 2551007 755185.3 2256234.4 237998.2 1310312.4 1979679.7 2919733.8 1900018.6 1724453.7 1528688.4 681315.1 1222294.3 1698698.3 646677.7 921609.5 274698.1 648576.7 790348.5 1249907.1 853356.3 1012403.9 1896198.8 1385191 2270592.5 1801285.3 1335293.4 2052757.3 2247675 2230851 1275574.8 1799905.3 876582.4 1763897.6 1860111.4 2132619.4 1246492.5 2765526.4 1077122.6 936109.2 702440 1649459.2 3101394.8 1418765.4 1295417.3 813643.7 1027340.3 2339641.5 1056490.1 1252990.5 1896149.2 1071773.7 1490818.4 772878.6 1879970 2441771.9 2242749.8 2914329.8 1303764.8 2385577.2 858727.5 1149330.8 747081.6 1146942.6 1281561.2 1668137 1306785.3 469110.7 1035139.9 1326363.4 2339888.2 1450679.4 1184530.4 454683.3 1651079.2 1039247.2 1239791.7 1161029.4 1221585.5 2931918.6 1432222.5 1547078.5 1933432.6 1921363.7 1668789.3 1531886.4 1399084.8 4491010.6 1319863.6 1253861.5 1496853.4 1261337.2 1202765.7 536777.9 499443.7 1155140.8 1450876.8 716299.2 1862512 1013906.5 759204.8 1275479.2 1122747.5 1947691.2 1220813.1 1697053.8 1221690.5 1413502.6 1860265.1 1295411.8 1176595.6 1100409.8 2496019.2 1785522.3 1052792.6 943095.2 2801087.9 2258119.3 1628209.5 1610158.4 1082456.7 1602617.8 2107444.2 1253088.7 906022.2 1506323.3 2128916.2 2643168.1 1831306.7 858091.7 967354.1 1103772.1 1193555.1 1250252.8 1460701.3 1635324.7 2287926.9 1235552.3 1170080.6 938600.5 945180.6 1195430.9 1496394.5 1347931.9 1194829.7 1420150.3 1268246.6 1283703.1 916643.4 3790394.7 1432117.1 1696004 1502316.6 1672353.2 2532084.7 1222323.8 1112022.9 2232593.9 781531.5 1730194.3 1163695.1 997069.4 2227425.4 2445501.9 1184611 1012013.1 823028.5 1362071.9 877531.4 1102470.9 1938398 689672.5 3311660 946106.6 1068928.6 1078925.1 2791214.8 1996698.1 1359218 2286559.4 114.056_293.1 C00148;C00763;C16435;C18170 L-Proline;2-Pyrrolidinecarboxylic acid;D-Proline;Proline;3-Acetamidopropanal M-H;M-H;M-H;M-H Multiple InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N;InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N;NA;InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N 114.056 293.1 3;3;3;3 114.0561_25.6 3686295.4 7011736.8 3831764.8 4671522.1 5098272.9 3935423.8 5079338.6 6252369.4 10754033.2 4725105.5 4225138.8 8668973.8 3831341.9 2536731.2 2603447.1 2843670.5 4414056.4 5915943.1 4260174.3 7447904.7 8760906.6 5831409 5294215.9 4762020.2 9875000.9 5221666.7 3986457.3 6269153.3 6262233.2 4794350.3 5291500.9 5890122.1 2926568.9 5227212.8 1820804 2421262.5 4874229.5 7545733.8 6581002.3 4060142.5 4295608.9 6843069.6 2557353.7 7921675 4426605.3 4393438.4 4465741.8 5743345.1 5421213.2 4507603.1 7999799.2 7479628.5 8745606.2 9505063.4 1917327.9 2564090.2 5006233.6 5640403.6 1466641.6 5653969.1 8588381.4 7870046.5 2949800.3 1678563.1 8306402.1 5611552.2 5819172.3 5498757 1655994.2 4989186.1 7233925.9 4505608 7811713.8 4366153.4 5654014.6 7401522.7 2910966.6 8001770.9 6404293.4 5131035.6 7093105.7 6162078.3 7614614.8 2694978.7 4775602.6 6205019.3 5475333 4240432.9 7215737.9 3828310.3 2993102.3 4827350 3705989 4108389.1 3260127.4 4749403.5 4164028.6 4580057 6690786.7 7429649 7597597.4 4763954 4867288.6 3081621.4 5611960.7 5847659.5 4049195.2 4976705.1 3700564.7 6684300.3 5381273.2 3660795.9 5902254.7 8197335.3 9473397.9 5441474.2 2818865.8 3226061.6 4679204.7 4010168.8 7076438.9 3567677.5 5170547.5 6191145.4 3648156 4684210.7 6453081 5660128.8 8279313.6 5315371.2 5022425.8 4612578.9 10122302.9 3089459.5 4803144.2 3624707.8 3067964.7 1799227.3 3788917.3 3348509.6 5417892.4 4625165 7460872.6 8283650.7 4994542.9 5661338.4 5609657.8 6424130.5 11232038.5 6408330.2 4559484.7 4062912.4 5069125.3 3456102.1 3539586.8 3543072.9 6684805.9 5720563.7 6157316.6 3748390.1 6011414.9 5236836.7 4345239 5607264.3 4171033.8 3400868.2 3631632 3900037.2 4257694 7334928.3 4828377.4 4007463.6 5932974.7 6556444.3 3853913.4 12877345.1 6080104.1 4428170.2 3734808.5 4740812.4 4315515.6 3253615.3 3412210.6 14037186.5 6601192.7 5411076.2 6919162.8 3685238.5 3544771.7 4726165.5 5033536 5797380.5 4432369.9 6996154.5 7632015 4234074.5 4890441.2 4065932.6 6669639.7 8327565.4 7212871.9 5041709.2 4405768.1 3709862.2 4822076.2 4252751.1 5934406.4 8428420.7 4069997 3570796.9 4335475.2 4254413.5 7772270 6279546.4 5904074.9 5093685.7 5384281.6 4468536.4 4018352.7 5540799.6 3985484.3 7166011.8 6904725.3 5780401.5 4993836.7 12879287 4960655.1 5592479.1 3428029.1 3751423.6 5954426.7 2916786 3692323 3023550.4 1784158.2 4714848.5 4928471.5 9418763.3 3401144.1 8591518.5 3241825.7 5319025.8 3082269.2 4604007.9 4258414 8167704.4 3642117.8 114.0561_25.6 C00148;C00763;C16435;C18170 L-Proline;2-Pyrrolidinecarboxylic acid;D-Proline;Proline;3-Acetamidopropanal M-H;M-H;M-H;M-H Multiple InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N;InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N;NA;InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N 114.0561 25.6 3;3;3;3 114.226_248.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517756.5 0 0 237810 112844.9 0 2625517.3 0 0 2401983.7 0 0 227451.4 1682074.9 2747678.9 577301.9 381034.9 1035431.1 470691 265947.8 2528649.3 329293.7 544620.9 173778.1 185354.5 519234.2 880956.5 951125.3 994527.9 1021825 1294366.6 1439360.9 297296.8 0 2800786.8 864759 88631.4 557582.1 562905.2 907560.9 302062 1583675.4 772613.3 1351940.8 948204.8 1241802.1 0 0 2146317.8 1079731 32588.2 0 1465786.1 1532897.6 537178.5 1985768.5 691466.3 1039371.8 561204.3 0 3008663.7 0 0 58848.1 1846146.1 1275739.2 0 0 882537.5 0 0 0 67383.6 0 0 0 1433382.7 1154114.8 1661103.1 930594.4 692824.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324267.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.226_248.1 - - - - - 114.226 248.1 4 114.5509_145.4 443857 93128.2 99784.3 83149.5 129898 87313.5 84561.8 104905.9 125682.2 91689.3 89470.7 131863.3 107146.6 88464.2 86655.9 151649.1 83808.7 126305 89044.6 204667.7 85860.1 145670.3 92496.5 94669.8 98795.2 100526.1 118129 93651.5 81172.8 97274.4 81360.6 107140.8 88864.2 89096.6 94001.3 94130.3 111490.1 106765.6 82419.5 125406.3 109205.7 90552.2 89971.4 82826.5 126547.6 100954 88901.3 165724.2 161923.8 125319.9 116024.2 232637.3 42199.3 74014.9 84615 133188 222530.5 141373.4 64271.9 57720.3 61437.2 132993.1 59463.1 55515.3 69533.2 108987.3 138257.5 63679.4 69115.9 168094.1 98194.6 216941.8 88709.3 75125.4 206392.1 115628.7 79915.9 114328.8 120315.8 110181.1 227952.6 129108.4 147598.7 124098.2 141170.8 117910.9 62706.1 83087.2 47339.5 97944 69540.5 83072.1 66692.3 84963.3 156479.3 73136.1 149957.2 219530.8 113486.5 127151.7 84651.8 58107.8 101763.8 120373.6 162051.7 134581.4 273979.7 64617 85737.9 104743.5 77291 88720.3 98215.8 65270.5 117777 56532.7 73112.6 191498.8 73369.6 64511.8 188762.1 60607.3 138466.5 110442.1 72214.2 177805.6 165830.4 80878.9 92114.8 123072.4 59183.1 119553 134088.5 141575.4 140758.2 243391.2 233863.3 124917.6 118264.1 78996.6 107625.3 74576.4 71202.4 151648.2 76654.9 127465.1 145320 69035.3 57553.7 72236.9 144938.8 127171.8 120361 123351.5 191367.9 105497.7 78961.3 70713.3 50829.8 121747.2 83835.3 51146.1 157712.2 115971.8 67565.3 126037 85566.2 79633.7 24582.2 54973.8 69806.6 73959.4 61162.9 127885.6 262435.4 167555.4 120510.2 56494.8 140401.6 149378.3 257226.7 161597.6 110944.6 85419.1 146010.8 64502 133758.4 126297 85451 144790 106149.1 93277.5 46523.4 183897.4 139635 103122.4 212758.9 92391.8 90959.8 57567.7 89219.7 91063 72581.7 167594.7 197140.1 84999.8 84369.4 47772.3 205895.7 69599.8 70139.6 84176.2 151875.2 58506.6 59689.1 64573.5 126690.4 151960.5 163090.6 68825.8 91702.1 57577.5 71273.7 131567 186809 68530 94891.6 144172.5 72966.9 157810 69625.2 214759.2 151137.7 171619.8 182341.8 142701.6 119627.6 91805.8 69327.8 163874.9 120822.5 92354.6 58890.5 246265.1 96622.5 52041.8 146092.1 114.5509_145.4 - - - - - 114.5509 145.4 4 114.5509_247.3 1922553.8 2095025.9 1596091.8 1740626.9 3249220.3 2561000.3 1458483.3 2385437.1 2184475.4 4777930.4 2000536.2 2083809.6 1345475.5 3928821.9 3157764.8 3471464.6 1848321.1 1805294.4 3705409.5 2951586.9 6204022.5 3847665.7 2383275.1 3376885.4 3936970 3739705 2092198.5 3412777.2 6420685.2 3159923.6 3503907.9 2847700.4 1883979.7 3860158.7 3503191.7 2469158.1 5277354.8 4665384.2 2623602.3 2129163.5 647168.5 3734881.6 4176210.5 4253666.2 1831608.6 2484858.8 2714577 1414138 2098233.9 1370791 1794922.3 1844245.9 2072331.9 4078581.2 3238333 1148423.2 4721288.6 5990374.8 4366711.1 4371240.5 2014473.9 4364181.3 2101175.1 3242374.7 3686979.4 4771073.3 2340282.8 2477665.7 3080662.1 4038130.1 4211362.9 3403199.9 4095743.1 1909066.1 1930073.7 3711127 2424994.9 2109439.7 2362381 5739952.9 1467690.4 3423485.2 1510334 3557066.1 2344386.7 1151230.5 809064.4 1646800.6 2317290 3186843.2 1905991.4 3072856.2 1837136.9 2498314.7 4269600.8 3375212.7 2447438.6 1215011.1 2254220 2283888.7 2714564.1 1483115.1 3570564.7 2383024.5 5453212.4 3617621.6 2890157.1 2000481.6 5021427.8 3247341.3 3132733 1399582.5 2522254.3 4763401 4694528.3 3378659 3856421.2 3706878.6 3051638 1793613.9 1062034.9 3125405.7 3129975.9 1298178.1 5447439 4103175.5 1638254.9 1850772.6 2698159 2576596.9 2883623.2 2542614.6 3776903.8 3703528.7 2571706.5 2413856.9 2890915.1 1149149.9 3540174.7 5912355.4 1037390.8 1261262.2 1960033.6 1762333.1 3280526.7 3159232.5 3914928.3 4266191 1353267.1 1452913.8 2135138.4 1578954 2104997.6 2339883.7 1692712.6 2575093.5 2880598.5 2575956.7 2665478.9 4739191.9 2637653.3 1738876.8 3302407.5 6296433.8 3769973.9 3733339.1 3659914.4 3153419.5 1844157.2 2732955.6 2674577.8 2180413.9 2109688.9 1866523.7 3037320.3 2778336.5 5088952 1113298.5 5719754.6 2136834.9 2417073.5 1204539.7 4086178.2 1282267.7 4059299.4 2898703.7 2609437.4 1743551.6 1684644 3072871.9 2794546.4 3871869.3 4303076.2 3244925.4 6466259.2 3049848.3 3202770.9 2988570.6 2108459.4 4162319.4 2844336.6 2875991.3 3579568.9 2813152.7 1771152.2 4169116.1 3087176 2653765.5 1857551.5 2628165.5 2168938.5 3875062.3 4304507.5 1455044.9 2050300.6 2844611.6 3985394.7 641917.7 2316965.1 3105097.6 4267253 2954327 2825848.3 2279167.7 3959692.2 5063366.8 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2578156.3 1377124.3 2296189.2 1202181.9 1651063.4 1690261.7 1227950.3 0 1833061.9 1182167.9 0 1890496.4 1185079.2 1628003.9 1539770.8 1252478.8 1125430.3 1553021.4 1700171.4 1567553.3 1264423.4 7552642.4 7301228.8 3073694.5 1730322 1817202.6 2098995.6 1068441.7 1902358.3 2055099.8 1546211.4 1493102.7 1290189.6 1697076.5 1494345.5 1551925.7 1495108 2511596.5 0 1290435 3066373 1607713 1842374.6 1551624 5411531.5 7816277.8 4504083.7 1408848.6 6608771.2 6432942.7 1684692.2 463383.8 2737013.6 2067450.2 2236379.8 0 3045066.9 1948625.1 2157505 109748.6 3435924.2 1935109.5 1806110.4 2419371.6 3131182.6 2264638.6 1437481.8 2425068.8 2858849.4 3171588.9 11600255.4 10828917.7 2000695.1 4253525.4 2113896.9 1967671.2 3084793 3757090 2899445.9 1755353.4 1713447.5 1513800.2 1132051.8 1514951.7 2446982.5 1049245.7 1010672.9 1897411.3 169376.3 1976950.6 2219707.4 1838685.6 1468556.1 9856133.9 9442455 3023844.9 4179545.9 11534281.8 12158880.5 1928114.2 512436.7 2140984.1 2978063.1 2673633.2 1995489.1 513822 2658282.5 2502102.4 3813221.2 3304038.9 2028678 3646256.9 1601425.5 1612864.5 1029023.5 605297.3 1506404.4 3140416 1451491.6 7095139.3 852895 2479705 2529648.6 2089576.8 1859189.4 1401565.1 2523500.3 1985786.8 1639537.4 1011018.1 1835854.8 1597519.7 1857465.9 1595779.6 2123529.7 1909779.7 2199323.6 2360353 2927579.8 208615.6 0 169886.8 8631193.3 7663309.4 3247226.6 3220525.4 5059332.4 4806408 1431549.1 1596476 1522441.9 1486688.7 1609615.3 1587650 1516912.4 1798571.4 1238829.3 1163106 1262862.4 1233722.8 1514088.6 3181821.6 2636805.6 1166470.9 2704390 3813365.9 1660099.5 4605510.9 1682229.6 11138620.4 6067578.3 3107723.8 1285448.2 2142311.7 1612372.4 1292441.4 1398104.2 1559379.9 1375262 1357423.3 1867067.2 1636367.3 1290609 1318327.6 1493437.7 1371627.8 1316813.8 987401 1865835.2 1505571.7 0 1187935 11674137.2 8308751.1 3719348 2666673.6 8776520.3 8811211.2 1970612.4 1934184.3 1639936.8 1500916.5 1696901.2 1360367.5 2203009.3 1206984.8 1573984 1966986.5 1388531.4 2256373.6 1616407.1 2514414.3 1946185.8 2112578.9 1577645.2 1594990.1 1411634.3 1679138.4 10960756 10730240 2777444.7 1599501.1 2200969.2 1635113.5 1257476.2 1662979.3 1378855.2 1690372.2 1294614.6 1183759 1652173.6 1505477.8 1413774.6 1834501.7 1408544.2 926201.7 997121.5 940120 889113.6 7462724 6935178.9 2243016.9 1307453.7 115.0037_170.5 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M-H;M-H;M-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 115.0037 170.5 3;3;3 115.0149_74.4 293586.3 319039.6 229974.2 277816.1 329715.8 521249.6 342484.8 238482.5 318295 457781.4 253397.3 886181.6 601046.9 247989.3 189841.5 725425.3 514908.7 347626.6 532515.3 479849.2 821488.5 619014.7 464648.2 579600.5 528039.6 295742.3 171742.7 726074 483831.2 665040.3 886735.4 307100 503105.5 484915.7 251783.3 1062427.9 492433.6 750967.7 838875.6 678297.1 545343.2 656469.8 330506.1 322570.3 1012069.7 438167.7 752542.4 480161.3 249442 197169.2 162524.3 157691.2 46063.3 85612.3 721465.8 822261.7 431311.9 667523.3 443574.4 741808.2 675135.5 1003225.2 687269.9 874798.1 307241.6 211743.5 231242.4 442615.6 477554.8 412426.2 592488.3 346344.8 373356 530638.1 302751.7 175655.7 364637.9 491723.3 899543.6 492046.9 630655.7 315890.8 717726.7 186993.6 670946.1 366640.1 687603.8 501600.6 594062.3 631997.4 205068.8 412970.1 482949.3 578406.4 472704.2 660175.7 746831.1 216941.4 153080.1 308237.4 209820.5 84596.2 142755.8 542671.7 853503.1 639904.6 409432.7 423896.1 571278.5 624192.5 682402.2 197158.3 681099.8 698833.4 463206.9 577653.8 678514.4 666758.4 733619.4 241661.2 394183.8 743445.6 514435.6 337912.4 236385.3 723129.1 272841.8 523140.8 536584.6 545482.7 406167.9 569578.4 600340.1 517903.8 402626.6 823865.2 937557.4 64551 777938 484437.9 640266.3 249840.3 224536.5 696267.4 601511.9 324537.7 196824.4 142290.9 203819.1 258202 198568.2 308954.3 389660.8 64854.4 200318.2 465494.4 238474.7 471356.2 616896.5 717569.3 460064.5 409465.1 708337.8 419193.4 482049.8 150685.8 202486.8 871480.5 205601.4 645936.2 254529.6 535068.6 758864.5 245685 156490.5 673733.1 375104 646485.9 716573.1 1040933.3 452026.9 548238 482717.5 732647.7 678324.7 452736 714893.8 343239.7 505926.1 544547.3 815058.5 388206.6 503588.5 801665.3 895521.9 635136 370174.8 336889.2 159378.4 166766.1 161970.2 241021 709514.2 566271.5 625101.1 561499.2 541863.7 762820.4 784949.5 423149.5 653049.6 627822.3 357525.6 628617.8 380972.8 267753.3 430164.6 406909.2 880088.6 655240 333268.4 706450.4 84523.2 101065 254224.2 343392.7 370360.7 509752.6 1096745.4 724693.8 782229.8 775761.8 472576 667500.5 274532.7 614870.5 432821.9 544553.3 300058.9 368470.1 167377.1 653435.2 656600.6 313773.9 240072.8 254697.9 319287.5 115.0149_74.4 C00603;C02766 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate M-H2O-H;M-H2O-H Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA 115.0149 74.4 4;4 115.0401_27.1 34314434 20559584.4 30896610.2 30700067.7 46258523.2 47047643.2 41642650.6 59952167.5 50995795.1 46877179.8 11581137.6 54980628.8 56973781 53881701.4 50268322.5 43627899.6 47965125 53476180.8 21423912.6 49768184.1 45604999.8 39403176 39270202.3 28539911.4 37159157.7 29963815.7 30769884.9 33278510.2 37700686.3 11203007.4 52303623 71892439.2 11355026 39177143.3 52331048.6 12477234.9 27156971.7 31771373.7 46825697.2 64709011.8 35490217.8 50698379.6 42615311.1 40032974.5 45300485.5 44143938.9 39595984.5 39990558.3 30878647.5 30190759.3 20621035.5 9495430.4 21491451.1 19795170.7 59493263.8 46122174.6 53084250.4 53020316.6 52812103.4 43945692.7 49939091.5 41931129.3 40052718.5 53819780.9 58873338.1 54670057 36090847 45510858.6 51223722 53184578.1 25699859.8 48940435.9 42735252 23052220.2 19723758.5 21370085.3 40543683.9 40847371.5 32533220.2 45219152.2 24949422.3 46352477.8 56782356.4 42381729.3 45956331.9 28775087.4 47577018 48440064.6 51614179.7 36693353.2 48107150.9 37323825.5 45198603.9 24693596.5 47578156.2 29441196.8 37958607.4 23642699.3 21137011.1 9210301.6 17542793.5 24554854.5 26227684.7 39372766.9 28058160.6 38335496.4 56252565.6 38161818.2 27513426.4 50797397.8 47156144.6 56269461.9 52493907.6 40437079.2 11456945.2 32379611.7 21649631.8 23497431.2 50719552.7 30923587.4 52006583.5 26913582.9 51020614.4 28876761.8 59457157.7 45289634 38328599.5 44908108 28137349.1 43604388.8 48015791.7 38972490.2 59678145.4 61068854.1 49186940.1 44225217.7 58389555.2 27482827.1 30161399.1 30978158 49986529.4 36759338.1 51220883.4 46252892.7 60190044 50776175.8 34933008.5 36405536.5 19287336.7 17146910.4 29018867 27018831.6 62634812.5 11935255.7 36019903 52878113.3 36656353.6 41787409.2 42062927.9 34837641.8 43008471.3 70727571.8 19831615.3 41613838.6 34347723.6 53140487.3 34929646.7 34562261.6 5208128.8 36938644.7 39307126.5 47406220.5 47097664.6 31114776.9 26952929.9 21494247.8 15549961.4 44091038.6 62623843.3 43155082.9 38716858.3 55536506.8 36747967.2 43439490 42054922.1 45497522.7 55144034.2 42377300.6 57194712.1 49465517.3 48517493.6 40568803.6 62198497 47837929.8 51975882.9 41358209.2 36989267.8 30819032.3 19189941 18705561.5 29115537.2 29460740.5 36229586.8 50377247.6 54514951.6 40616406.7 44229061.1 47882916.8 52552075.7 7927682.2 41440294.7 38003267.4 31360121.6 41884004.8 44239461.5 32574756.7 60618132.9 47096303.6 35923792.6 57259779.3 40322421.2 51319422.4 27234307.8 26322882.2 50866450 60781173.4 6024237.4 50892282 39912301.4 46782228 47322219 43792889.3 41651762.7 38404566.1 38917057.8 34828466.6 32047497 67135690.2 6425557.9 46049978.1 56891291.4 46370356.3 47881977.2 30418654 32060758.3 19576616.8 32382245.5 115.0401_27.1 C00141;C02233;C03273;C06255 3-Methyl-2-oxobutanoic acid;3-Methyl-2-oxobutyric acid;3-Methyl-2-oxobutanoate;2-Oxo-3-methylbutanoate;2-Oxoisovalerate;2-Oxoisopentanoate;alpha-Ketovaline;2-Ketovaline;2-Keto-3-methylbutyric acid;3-Oxopentanoic acid;3-Oxopentanoate;5-Oxopentanoate;Glutarate semialdehyde;2-Oxopentanoic acid;2-Oxovalerate;2-Oxopentanoate;alpha-Ketovaleric acid M-H;M-H;M-H;M-H Multiple InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N;NA;InChIKey=VBKPPDYGFUZOAJ-UHFFFAOYSA-N;InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N 115.0401 27.1 3;3;3;3 115.0764_288.1 4222512 1608601.9 4129843.2 2105320.2 2597776.2 2266740.4 2845623.9 2161590.2 3934161 3659576.7 4650382.9 1820820.5 2886789.9 2012648.9 1992532.4 1909031.7 1849281.3 1752547.6 1237098.1 2692179.7 3158774.8 1648862.4 2192622.3 1543457 3051951.4 3695344.6 2441916.2 3181203.9 1231334.2 1658377.3 3455424.4 1262290.1 3087834.3 2864225.3 1516160.6 2189406.5 3181642.8 1728210.1 1829643.2 1634535.3 1807445.2 2574439.6 2297576.7 3300044.1 4100028.5 1750047.7 1816015.6 1424028.1 2098011.2 1329177.6 1294004.4 1712830.2 1634044.1 848146.7 1488851.2 1588708 3821952.5 3698231.6 1239534.7 1183557.8 1555041.7 2538897.9 1267955.3 1434999.3 2427123.2 1441178.2 1305830 1697398.9 2917410.6 2466110.2 3446014.9 3448612.5 3837492.7 4123534.3 2371874.1 1897901.3 1871880.4 1954995 4500060.5 3764701.2 1585635.8 2369457.7 2220350.8 2694521.4 3712948.4 1913844.8 2368125.3 1703565.1 2319951.7 3357012.5 3139057.8 2442853.7 2171020.9 2404663.4 1913616.9 1690065.4 3357620.5 1873211.8 2371932.4 2318318.7 3648336.8 3933342 3464101.3 3347454.3 3300056.5 4097568.9 4266411 3649151.2 2688146.4 4233415.3 1717251.6 1738440.8 2604040.4 1984682.6 3796893.9 1686615.8 1822784.3 2260964.6 1622189.1 1617072 2310088.4 1057487.2 1536722.5 1561019.2 2321519 2171700.9 2502823.1 3818288.7 1631518 1575216.9 1446669.8 3042479.3 1945974.5 1739786.9 2035107.9 1268579.6 1757499.2 3343821.6 1373339.4 1957243.1 1643565.4 2549369.3 2281424.6 1696228 1515062.6 1849307.7 2709381.7 1534774.4 1745309.4 2942838.5 1509655 1932234.2 1734496.3 1630389.8 2535760.4 1486120.4 1595038.3 2284212.5 1727099.4 2871332.3 1976098.5 2105791.7 1605612 1446997.9 1211476.6 4644792.8 2798971.4 1534405.6 1497852.1 2011872.1 2772078.4 1614884.5 1745473.9 1425896.5 1963872.9 2121685 4320961.5 2255895.5 1864156.1 1986970.2 4423403.5 2647898.3 2381975.9 2860420.9 3197614.1 1470708.6 2417883.1 1449774.1 2146126.3 2078622.2 2193712.8 2105884.3 3092532.2 4032647.8 3858594.1 2673783 2046631 3909158.9 3194497.9 1399006.3 1724545.1 1866381 2084300.4 2021904.3 2225045 1513601.2 1567321.2 1829296.9 1749968.3 2134370.5 2017990.7 4399109.5 1761716.7 2508595.9 3495101.4 3067865.5 3981301.5 5413044.1 2970828.7 3189498.7 3668129.2 2955006.8 1406835 2674157.6 2535117.4 2091546.6 1870347.6 2389259.5 2343672.8 2233306.2 1703433.8 1077279.1 2754514.9 2237130.8 936368.5 1440217.2 1520894.4 1751850 1748936.4 2201154.3 1565219 3835247.8 2967858 2162952.6 2586668.4 2397716.3 2646054.2 115.0764_288.1 C01585;C02948;C03739;C12293;C12304;C12313 Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;4-Hydroxyhexan-3-one;4-Hydroxy-3-hexanone;Propioin;trans-12-Cyclohexanediol;trans-Cyclohexane-12-diol;Isoamyl formate;Butyl acetate;n-Butyl acetate;cis-12-Cyclohexanediol;cis-Cyclohexane-12-diol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;NA;NA;InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N;InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N;NA 115.0764 288.1 3;3;3;3;3;3 115.0765_49.8 1872362.4 2258056.6 987269.9 1186595.6 1891742.7 1966318.7 1774258.9 1884118.7 3230019.3 3082198 4006678.4 1594419.5 2285706.6 1420155.4 1710033.3 1996450.4 2621942.4 2528007.6 3534157.8 2495634.2 1674709.5 2012297.9 2012454.7 2898591.1 2143914 1578528.5 1693736.6 4174051.1 3183742.9 4306858.1 2668619.8 2433071.8 3034524.7 2640227 3868568.4 3873559.8 3530647.2 2513794.7 3520794.7 3925510.7 3713746.5 3026639.9 3228435.5 3502326.1 3376879.3 3790999.6 3827211.7 4044630.5 1876289.5 2023466.5 2708978.1 1504025.9 1164842.7 1542524.9 2287126.2 2582393.7 2789716.7 3149700.6 2395101.6 2598901.3 2884201.8 3082203.7 2015143.2 2467375.6 2435558.3 2554137.1 1725720.4 2563987.2 3498055.3 2990872.8 3085944.9 3032716.6 2267073.4 3191406.5 1405750.8 1548011.4 3100063.4 2558485.5 1834333.8 3067838.1 3177092.7 3777136.6 4862835.9 2519561.3 4001419.4 2939702.3 2860883.8 3085317.8 4209168.5 3113469.1 5184697.7 3366215.8 3011552.7 2534958.5 1556592 3141646.5 2907256.1 862327.5 1617618.7 1590509.6 1150204.2 1290711.3 1400888.2 2124414.7 2987631.7 3810052.6 3368752.7 2735890.2 1701994.9 3236201.6 3154515.7 3245825.1 2151287.7 3156671.3 4223820 1413777 3892761.5 2320070.7 3923401.4 2945540.5 2864021.7 3592391.2 2088520.5 1321139.3 4025407.4 3576415.4 5149014.4 3871320.8 2849465.3 2473622.9 2239233.8 3183696.2 3578546.1 3267452.3 2017744.6 3596148.7 2465995.3 2735090.7 3843048.1 1717853.6 2709233.5 2273264.4 2456648.7 2256639.9 3840434.9 3716126.4 1830967.9 1993798.7 2127172.5 1494268 1426600.3 952177.4 2996797.4 1449515.1 3948903.6 2588937.2 2147616.8 2445112.6 2603574.1 2344641 3221037.8 1989395.6 1997085.2 1668204 2575844 2705845.7 1807965.7 2798801.1 3773763.8 2640599.5 3405333.6 1872876 2919233.2 1713720.6 1471274 3554285.6 2763343.7 2784240.4 2771566.6 2653125.5 3632416.9 2849078.1 2445446.8 4301736.6 4249074.6 1701048.5 4090206.6 3277357.9 2674041.9 3335907.9 5320774.1 2251386.4 3256606.7 3778917.1 3044551.7 1268078.8 2872383.4 3224103.8 2777928.6 1466079.6 1682388.6 1541710.7 2575525.6 2119801 2525803.7 1961246.8 3729428.2 3215820.7 2347675.2 2615923.6 2700626 3606604.8 2062682.8 3163283 2286379.9 2674656.8 3419833.2 3302763 4061553.7 1888176 2602338 3937316.3 1809515.5 1739652.7 3375388.6 3994743.6 3454717.1 2983752.8 2265004.6 3876918.2 2407113.2 3609137.8 3621183.9 2881869.2 3178677.9 1914163.2 3523932.9 4602846 2820721.8 3064396.6 3063196 2041918 3923296.6 785489.1 975119.9 1195501 1913885.2 115.0765_49.8 C01585;C02948;C03739;C12293;C12304;C12313 Hexanoic acid;Hexanoate;Hexylic acid;n-Caproic acid;4-Hydroxyhexan-3-one;4-Hydroxy-3-hexanone;Propioin;trans-12-Cyclohexanediol;trans-Cyclohexane-12-diol;Isoamyl formate;Butyl acetate;n-Butyl acetate;cis-12-Cyclohexanediol;cis-Cyclohexane-12-diol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N;NA;NA;InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N;InChIKey=DKPFZGUDAPQIHT-UHFFFAOYSA-N;NA 115.0765 49.8 3;3;3;3;3;3 115.9208_177.8 4822111.2 4784162.3 4724264.5 4885732.5 5286177.9 5546161 5951446 5707013.5 6036969.3 5189262.1 5597360.2 5544129.3 5285826.9 5685424.9 6121182.2 5679376.6 6013176 6620314.6 6375540.2 5425808 5590681.2 5879057 5908962.6 4888095.9 5411464.1 5456919.2 5545240.3 5706006.3 5613592.4 4881665.1 5421001 5766658.9 6392569 6905699.4 5566790.2 5626416.3 5361937.5 6105713.1 6011811.7 5841001.2 5707125.4 5311170.7 5561612.8 5707779.5 6814235.7 7519918.9 7258905.2 7779240.7 5705800.8 5863668.3 5708377.8 3810872.5 3981261.4 4058214.7 4423190 4179400.9 4407146.7 4379218.3 4119856.7 3907914.2 4598080.6 4047968.9 4056338.1 4081773.3 4055625.3 4172145.7 4895304.7 3975341.5 4265924.6 4623449.6 4202520.5 4145035.6 4312870.9 4373310.2 4647110 6042516.8 6200484.9 6518998 5648174.2 5883434.8 6014333 6269993.6 6877496.3 6300512.6 6260399.9 6443892.1 6078392 5590846.6 7368340.2 7555570.7 7872584.7 7468419.7 7298631.5 8323207 8384845 7868776.2 7807597.3 6771397.5 8010463.9 7511547.6 6337510.3 5297626.6 6863147.2 6171653.3 5996187.5 5498597.9 5462460.3 4101508.4 5200017.4 5597071 5939881.4 5483613.9 6093555.1 5352640.9 5652395.1 5244200 4787892.1 4775173.1 5198428.1 5215058.8 5251070.2 5271166.5 5372215.5 5338649.4 5585889.4 5335043.5 6866789.5 5383425.7 5869433.5 5606763.5 5739085.3 5671174.1 6231093.3 6118535.4 6376446.5 7126252.2 7125069.6 3115172 5871353.9 5605377.5 3495010.8 5913404.3 6307318.7 5157351.2 5810721.8 7163614.4 3552952.6 11056361.5 13473603.1 9172376.8 6917651.5 5490903.7 6102594.1 6209273.9 2435952.2 4651105.5 4310374 4770417.4 4345726.4 5219522.6 3884223.1 4144060.6 6181618 4138943.9 6326984.6 8718383.1 6472650 6624971.7 5341815.4 3975093.3 5975516.9 4049451.1 4755550.3 2522583.6 2753569.7 6598838.7 6786700.4 7584043.1 7119138.3 5339574.7 6504392.5 7254525.4 6857161.1 6427219.1 7365473.1 7804293.3 6856603.4 6670746.2 7360694.5 4689171.9 5722480.7 7853974.5 7007260.6 5068453.7 5540463.5 6925907.4 8018409.6 7076582.8 7647924.5 5623797.3 6057079.4 5976969 7279589.1 7500227.3 7911862 7208296.3 6008759.6 6845821.7 6780952.1 7474765.1 8068389 9005303.1 6192598.5 6507993.8 6674180.6 6195210.3 6433515.8 6470238.6 4300984.2 6136271.4 3801635.9 6457428.2 6024151.4 5977540.1 10714183.7 9243868.7 8346398.4 7381020.1 7106396.4 5762247.9 5590023.5 5896130.4 5806331 2236885.9 6423601.5 3636890.7 5454955.3 6166879.2 5497993.5 4133527.4 5212711.8 4675986.9 4616438.9 4282248.1 3896847.6 5185689.7 6298509.3 115.9208_177.8 - - - - - 115.9208 177.8 4 116.0354_144.5 365310.8 516986.8 351012.2 292144.3 323903.9 294717.4 255359.2 215048 263693.6 373465.6 103001.1 234664.1 199010.2 207693.3 250428.3 199056.9 193110.1 117924.3 144908.5 211694.3 391819 241102.7 166215.6 136938.8 299615.4 257033.2 255668 203723.1 403557.7 141265.4 364552.9 331662.5 286582 215627.2 161074.9 365897.1 278145.3 160342.7 178392.3 179154.4 438569.6 411847.9 279724.8 265368.2 308839.9 361228.8 115622.7 227589.2 184527.8 299208.7 285209.7 544484.6 245364.5 271693.9 324020.2 273546.2 201725.9 432870.3 401778.5 248399 225553.2 186379.7 420208.8 205538.9 298837.9 217213.3 317384.5 291014.7 399663.1 263118.1 128871.2 357981.6 179180.6 223799.7 266568.2 266966.3 198383.9 215385.6 146724.7 234499.5 113568.7 241631.6 324211.1 90199 177363.8 362857.3 190965.4 234988.9 290701.3 300208.7 151246.3 215829.1 149024.1 299495.5 155607.9 215554.8 401394.9 349596.4 238347.7 305607.6 188566.8 393675.9 222443.2 220751.1 176271.3 328055.6 305670.4 159087.7 254655.4 177420.2 103249.4 241703.5 365434.5 200550.2 344144.1 188173.1 322182.2 238110.1 267905.6 243930.8 126222.1 228542.7 213627.3 499035.4 157692.9 285586.7 269496.6 432774.4 213878.6 377792.4 259229.8 422967.6 243370.8 268336.6 196068.8 387789.7 156782.9 183110.9 191389.6 296109.1 334782 186220 252025.7 302768.3 323637.8 155978.3 254404.5 261245.4 468991.6 295821.8 197273.1 226208.8 229547.1 236358.2 188931.8 231767 203962.7 279744.3 148785.8 343416.2 261859.9 316425.6 346345.5 284883.3 384542.5 114740.7 214623.8 212191.7 311301.8 236684.2 380187.2 349265 191626.3 587762.8 126119.8 409558 389996.1 321936.8 291323.6 223119.1 287460.2 206997.7 124760.2 292287.7 223739.6 252157.3 321266.2 200450.3 198217.7 219273.4 251721.5 319817.2 104967.1 372263.6 177934.1 126860.4 362360.7 208014 256762.6 180780.8 316147.1 103122.5 172711.5 207824.7 182956.6 257937.4 117888.7 256473.7 239267.9 281596 436719.6 480544.2 219605.2 277581.2 448271.1 179541.7 270741.2 279756.2 306713.9 108134.4 259479.4 260192.6 279344.5 288451.6 353550.7 356837.9 184002.4 215391.6 255795.2 240884.1 314238.6 384775.8 134410.6 242816 198149 359137.8 443285.1 263796.4 129489.7 278854.5 224829.6 249188.9 246034.3 213027 278114.8 163435.9 415892.4 116.0354_144.5 C00441;C03214;C03508;C20250 L-Aspartate 4-semialdehyde;Aspartate beta-semialdehyde;L-Aspartic 4-semialdehyde;2-Amino-3-oxobutanoate;2-Amino-acetoacetate;L-2-Amino-3-oxobutanoic acid;L-2-Amino-3-oxobutanoate;L-2-Amino-acetoacetate;(S)-2-Amino-3-oxobutanoic acid;(Z)-2-Methylperoxyaminoacrylate M-H;M-H;M-H;M-H Multiple InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N;NA;InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N;NA 116.0354 144.5 3;3;3;3 116.0354_20.3 2791712.6 802189.3 1588681.5 1127231.8 711020.8 1038582.9 466701.2 422558.7 3212754.6 799588.4 498817.7 811693.4 888334.4 701973.6 658874.1 524797.8 446341.1 683171.5 2178589 740026.6 808984.5 1523240.9 398282.5 412995.4 1742969.7 3613879.1 4319021 2245760.7 2533820.3 610337.8 697551.1 587251.7 692851.6 637572.7 847590.8 505325 388945.3 1080232.5 811172.8 1345527 1370717.6 765775.5 699169.4 587933.8 803727.9 950217.1 1096926.4 608387.7 3581710.5 1579489.8 979871.6 841134.3 3872254.5 1975095.8 838399.2 756114.7 639615.7 910371.7 421172.4 387010.7 931916.5 412482.5 476701.1 713023.2 605486.3 1557333.5 936783.5 978637.9 998250.6 2441598.7 200751.2 840627.1 926603.8 2209825 3694206.7 1515947.6 870414.4 1156508 1467966.8 1040599.6 1019564.8 1199747 2055099.5 116917 1099562.5 770918.2 1768997.2 1339244.9 422333.5 1054270.7 468330.3 602331.2 744706.6 1276904.2 181751.8 849235.2 1039317.4 4448141.3 3198945.2 627569.2 811832.3 2822149.8 5011690.7 1236111.8 1304604 875383.6 1088370.9 1318481.9 874860.8 1428225.1 1533561.8 702773.3 1338584.4 807780.2 1329675.5 1696837.5 1648191.3 416859.3 1224687.5 549323.3 508426.5 798401.5 592919.7 2376763.7 696820.1 928126.6 922722.1 766186 887689.9 923370 309120.1 1168410.6 807622.3 745856.8 354303.9 973185.7 527204.1 301829.2 554964.9 759094.9 701289.7 1737818.4 611654.1 526680.2 700668.2 1390798.2 3573882.7 1859215.8 4145669.3 734351.2 1099007.6 476487.9 725262 1684591 779600.3 745566.8 543003.5 413320.7 456880.9 1281674.2 1075006.9 780841.3 387763.3 629925.5 2310400.4 1464867.1 534731.7 680013 824246.6 640897.6 703743.7 794613.7 1164764.1 2401315.6 786173.8 1108709.9 774806 1339287.9 3281956.1 994661.7 954976.3 1116321 430442.4 1181775.8 633839.4 408053.7 3192137.7 671220.1 3127654.3 1616249.1 728556.8 441793.2 728094.5 934143.4 5318063.7 814125.8 2358576.3 1107353.2 1658528.6 794156.6 3536470.5 1644490.1 1362474.1 230759.3 1082873.3 841670.7 643900.8 944170.4 2666881.9 1164623.6 1200634.3 1418271.9 1661064.2 586416.6 400112.3 934680.6 2744713.9 1311155.6 1796202.7 806694.4 906690.2 702998.6 3804060.5 3529160.6 361926 634303.6 3287910.4 252487.3 865924.3 1784089.8 2323739.6 1439062.2 1205276.3 230313.8 130691.9 749191 411160.7 440586.5 730462.1 642445 265265.3 591998.2 205971.4 1112267.4 1368122 475172.2 1025074.8 116.0354_20.3 C00441;C03214;C03508;C20250 L-Aspartate 4-semialdehyde;Aspartate beta-semialdehyde;L-Aspartic 4-semialdehyde;2-Amino-3-oxobutanoate;2-Amino-acetoacetate;L-2-Amino-3-oxobutanoic acid;L-2-Amino-3-oxobutanoate;L-2-Amino-acetoacetate;(S)-2-Amino-3-oxobutanoic acid;(Z)-2-Methylperoxyaminoacrylate M-H;M-H;M-H;M-H Multiple InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N;NA;InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N;NA 116.0354 20.3 3;3;3;3 116.0435_130.5 413233.5 346003.7 335778.1 194391 177917.2 418504.7 319969.5 298671.9 305868.1 388503.1 152956.8 240035 157243.3 296705.7 383398.9 179231.3 298947.2 346932.4 216751.7 77445.6 165664.5 258279.2 266971.2 218489.6 205557 225959.4 236141.7 247591.9 340719.5 131071.6 196672.6 217338.3 191206 390958.5 139637.4 302684.2 223360.3 324856.3 408256.2 263826 317306.6 300606.5 204664.2 253356.7 142508.4 385385.7 263264.8 287063.3 339995.1 330262.5 81411.9 252865.3 146168.3 60320.5 385247.6 413241.8 207051.1 140256.6 142422.8 173842.7 242547.1 151653.9 184624.5 324572.7 264090.3 287654.1 412906.3 226490.7 288723.9 420324.4 266782.9 310566.3 244094.2 185161.8 310287.3 232713.8 362745 183482.2 221511.8 252702.2 343571.1 273766.8 365440.9 349745.9 355786 256346.6 234896.3 207440 255271 304272.4 288337 164651.7 288162.7 350920.2 456260.6 225247.2 143737.5 335772.7 143927.4 346794.6 284539.6 226612.5 85501.3 437612.1 402488.2 355433.3 266814 403922.1 360458.4 266927.1 144533.1 245391.8 208407.3 420996.8 183465.2 134169 342757.9 224446.8 249967.4 272614.9 197952 299911.1 226729.2 195188.4 167753.5 263754.2 272310.5 235726.9 132448.8 341103 131487.4 154438.9 292184.9 338632.5 237077.8 399589.2 344438.4 274434.1 244241.7 250530 425374.8 295563.6 188095.8 170657.2 299396.3 254666.8 223687.6 273447.2 355071.1 327688.9 127675.4 211110 192975.5 453159.7 179008.8 335323.3 225194.9 203106.4 176768.7 184206.7 292617.3 309366.2 197651 154922.4 406293.6 193948 326069 288766.1 205252.3 303563.9 190925.2 187574.8 269168.5 217480.6 272634.5 369931 279290.5 280951.7 361550.7 229216.6 274062.6 301263.5 274666.2 150939 335733.4 244779.3 334573.7 160269.2 278842.8 300413.7 318291.6 249625.3 116796.3 525065.5 321730.7 415505.3 232223.7 176289.8 117717.7 141249.9 247308.2 142264.4 269548.8 220098.9 408455.4 331963.1 281774.7 345342.2 258433.9 254037.1 180148.9 225828.8 292517.8 371266.8 478745 350849.7 269350.1 339729.9 153229.3 373382.6 253869.8 354020.9 190565.7 271160.2 348321.8 220987.1 210171.2 254748.6 110233.5 189210.5 192951.3 315194.3 198785.1 202967.3 221585.6 241485.1 159525.6 244081.8 289763 272769 153908.4 342693.9 294996 382847.8 148935.4 123306 460126.3 116.0435_130.5 - - - - - 116.0435 130.5 4 116.0506_43.1 2609850.4 4456807.2 0 0 2619112.2 5261385.6 1386571.6 3410469.6 6500275.8 2663495.4 2635689.8 150823.8 2059609.9 4965366.9 0 1267915.3 587107.9 1599465.5 1387942.4 3193872.8 0 1365365.5 856065.1 1528691.2 0 7600298.6 7004407.4 2106321.2 1819834.1 1016652.7 0 2363212.6 300288.4 1744427.5 3658901.6 0 1946093.1 0 2920593 3676277.9 1747404.2 1077172.6 0 5513071.6 1448149 4935486.2 0 2394844.6 4263669.1 5950791.9 4908986.4 8402147.7 3602923.6 4880505.9 4918177.9 1033106.8 3290773.6 3268029.4 436499.9 514648.4 817198.2 1081322 1626094.9 8449797.7 2471996.1 499997.2 5245236 502931.6 469212.8 618734.9 2286312.3 2758062.1 482870.7 1014983 2166701.3 2749647.7 5188196 556504.6 1365614.8 6641482.8 2392856.3 1911064.6 433107.3 484753.1 4005230.9 3592621.1 3087501 2001403.2 603180.7 668266.1 1015249.5 3053888.4 506936.5 976866 530205 704249.6 1194326.7 0 4538954 3987195.1 3783282.2 5435670.4 4176273.3 1755096.8 3990109.8 6880654.3 3317379.3 1189408.2 0 3979491.7 788812.3 3682272.8 1516559.1 4123744.9 2868210.8 980490.3 2341117.4 393323 2144118.4 0 468633.3 539157.3 839578.4 8202432.8 5346538.5 2865605.5 182423.2 1829255.7 3398246.8 3408597.4 3904078.5 1459881.1 1870625.9 1204721.2 2754936.7 1699641.1 1461340 0 0 0 1883766 1142490.2 1252643.3 781387.7 1425432.6 786944.5 0 7974664.6 2307546.8 5397987.4 6691608.7 2986585.9 5255937.6 2535157.6 227121.6 4459076.7 49725.1 1487171.5 4407254.3 1772404.5 422466 2073484.2 574799.1 1181413.3 4076754 4430527.6 0 2250557.4 4803505.7 186675.7 954779.1 755456.8 1300392.8 4659458.2 6036943.9 2525211.1 703546.2 3189943.6 120402.2 2255637.1 2266847.8 101004.9 3337226.6 409809.6 3543195.6 783065 290195.4 566594.6 171902.3 2434384.8 2881371.5 668496.9 4434459.8 4249832.6 1488292.1 1572156.8 39050.2 7497607.5 4619619.2 5047377.9 0 0 2019918.9 1778772.8 1916926.2 3266987.2 1856146.1 1584434.5 845054.2 9981757.6 915631.1 986084.5 3279967.7 980984 842597.7 823432.8 989097.3 3109106.6 905696.8 2344184.7 3543778 2199750.6 6603994.8 2277580.4 1730694.7 1438290.5 1497979.5 856937.1 1472618.3 799937.5 2968212.2 1601427.5 841788.4 1307430.8 0 979348.7 2669732.1 1612820.4 10751519.7 1788090.4 1476215.7 1839897.1 0 2305759.7 5069515.5 3658883 1315895.4 116.0506_43.1 C00463;C16074 Indole;23-Benzopyrrole;Phenylacetonitrile;Benzyl cyanide M-H;M-H Multiple InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N;InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N 116.0506 43.1 3;3 116.0717_206.8 8498192.3 24875942.2 18849058.1 27713737.9 40830533.4 19538489.1 19900036.5 29055581.6 15124894.6 33003889.8 29015315.7 23777685.6 38474048.7 22535603.8 28357435.7 29954072.8 31855586.6 23024643.7 12329076.8 33700265 24822809.6 34309889.5 15362606.7 29024502.2 20483444.2 23214067.2 11765615.1 21220213.4 36027605.2 26541892.1 34402811.4 36416457.9 7477495.8 30946995.5 32180032.8 38986561.6 24303585.5 20616316.5 20324703.7 40242519.8 26248509.8 33472399.3 36595356.8 19346887.3 30549587 21321112.2 39144869.4 32923846.2 13556684.2 20151243.7 18682985.5 18972677.3 14155409.4 4772483.6 15949353.7 28681524 15828793 28149022.2 23850989.2 38568738.3 29890105.8 34338355.5 22962569.7 19309003.9 24959919.6 30276762.7 35126344.4 20802857.3 40146766.6 12652517.6 39284506.3 26920571.9 35682947.6 35590046.9 17907217.8 27465236.2 22949635.5 39543702.7 34390102.9 28347004 15442627.8 41507766 44224109.2 39278312.5 25463960.3 26959860.2 16981139.2 25010483.9 20081309.9 12847137.2 24887671.3 25313157.8 26009025.5 32316590.4 33068844.6 16346758.1 29088313.6 28431455.3 27416224.3 25219546.5 27422047.7 29422118.5 411009.7 23047917.7 30222837.9 29395103.8 23130522.5 38361925.3 10721913.2 37143335.4 29851777.8 25914183.4 24758374.6 41297293.5 29790139.5 13991769.6 30058617.1 17561321.3 24997816.7 30835923.8 19760017 37147719.9 24614973.2 28787672.5 24743899.5 27333605.5 18985476.2 26200377.8 23451982.5 25200507.6 28365132.2 31257283.2 25122462.5 31503188.8 40102136.7 36485281.5 36886989.9 28652203.3 26079813.4 9093613.1 26916609.5 34117045.2 30373362.3 7841982.8 20379680.6 25738380.6 9261688.3 37627452.7 30114293.2 29631074.6 23207931.1 26021524.9 33401526.4 28766988.2 11008524.7 32104735 9281253.8 29996156.6 30516265 20580867.5 29366668.1 11473141 32633813 19387686.2 12184102.8 37866338.7 30135496.3 28913037.7 36597974.8 24118461.9 27686382.8 23910177.7 32145685.8 29939715.7 25146194.3 17123365 31321663.5 21529876.1 24086023.3 37972218.4 13082964.5 28166144.8 21771928.9 33345611.9 31122443.7 25767651.6 36438444.8 13806258.7 41206070.4 35044328.9 12404714.6 1424540.5 34975244.6 35171986 23801345.4 32656372.5 33650260.1 29211696.2 31967033.2 11593616.5 13747028.9 32134010.5 12092295.3 25221957.6 38459965.2 38705467.6 24415482.3 45034870.9 29047493 23625420.6 17804824.3 23140229.2 33798792.1 23973477.3 29151217.5 22486171.9 22914800.1 36717161.5 29789870.1 33528021.1 34568217.7 37515383.7 10810257.9 22162312.4 27484578.8 43924044 35892246 26050692.2 36626510.4 13263324.6 24583328.5 29579238.8 12846534.1 23011293.4 36005501.9 23120445.3 24937781.8 16653291.1 21034105.2 29546767.3 26320280.3 24636207.6 24330811.4 9058860.5 28629645.2 32217884.2 28090951.8 116.0717_206.8 C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436 L-Valine;2-Amino-3-methylbutyric acid;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid;2-Amino-2-methylbutanoate;D-Valine;(R)-2-Amino-3-methylbutyric acid;Amyl nitrite;Isoamyl nitrite;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Valine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N;InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N;NA;NA;NA;InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N;NA;NA 116.0717 206.8 3;3;3;3;3;3;3;3;3;3 116.0717_25.3 18721196.2 28077315.9 20749453.6 21599524.2 46917670.2 32932057.7 24416065.8 41417351.8 34805952.2 32986364.4 35340315.7 37480687 34304365.7 46113552.1 26589199.1 27136899.6 37585702.5 44530479.4 26375496.9 40238434.8 37452185 40258357.4 22231542.5 27468643.1 26751622.2 20573370.4 20819064.3 28841932.8 48824261.9 36087947.5 42303053.9 47182954.6 26817790.1 31849817.3 40188723.1 27635911.4 28041853 25319951.7 33580258.2 35882092.4 18570934.2 42309592.7 27918029.6 38212539.9 33601296.6 35576954.2 32302432.6 34726670.2 23375468.3 22062999.6 31500775.5 33549449 28124494.4 24585809.1 31642441.6 27764992.8 35035680.9 36239574.3 31285253.7 36170932 48394529.6 60655899.9 31092873.1 32175768.8 49067052.3 38798650.6 36181465.2 35634264.1 35014938.3 30540032 57105097.5 29910318.5 33101775.2 25927750.6 24071901.1 26054311.2 28883545.7 37910106.9 25859860.2 38075577.2 21622637.5 42323264.1 41484463.6 30211157.1 31218396.3 34821560.9 30773751.6 31867090.3 35450059.9 24417605 31378414.8 19690212 32146935.2 22594927.9 30287137.7 23746429.1 35380478.9 21492375.3 22124239 28673273.6 36106248.3 21914838.3 22618388 24662366.2 21512459.6 19567580.9 38450192.8 39424583 24457949.8 45682193.2 37080310.5 35624321.4 37472698.1 31312673.1 41354582.8 33702470 24609422 39190715.1 35572430.7 24968194 34929177.1 44270441 33422192.8 24681150.4 40764339 38578762.7 23655572.8 34317903.4 36682643.4 40179750.1 33901654.3 32057729.5 34097421.4 35668194.5 33210944.9 28459759.2 34301880.9 16047553.1 24589253.9 20413558.1 37627596.2 32918666.4 35338679.1 28124518.2 38121462 47923549.3 30096824.6 33159170.5 42420251 27172033.7 21471657.3 15000424.4 46883674.9 36456207.9 22796900.4 29040409.1 21016421.8 33217025 31283683.7 31579262.7 34574664.2 38415262.7 28491666.9 27857915 39572683.7 37676445.9 26619031.7 32017283.7 35666311.6 24283431.3 28030934.3 26440265.4 35464391.2 24767831 15551365.2 28587453.3 36675009.7 34850058.9 45061968.1 40303291.7 36390578.3 36721966.4 24667363.6 32630934.3 39438081.5 35294667 35429402.6 25365282.3 50469618.7 44529317.3 32901062.9 36840266.1 47189887.1 44651105 34334745.2 34604623.9 24259409.4 16062098.9 29623492.7 32148285.2 24335193.7 23890978.2 32484698.4 29901264.5 44641705.6 31111995.5 42144378.2 41462305.5 32291234.5 27764877.3 32556648.3 31870666.4 29297818.4 38231908.6 49031044.5 27181185.8 34433262.9 32791333.5 34368711.8 45680161.7 28847613 46072489.1 25327782.5 24434470.1 32451045.7 53812702.9 35252692.8 44585806.2 28047929.1 33977504.6 37908814 32291660.4 31750262.9 24824174.4 16950834.8 22875994.5 19333879.5 45550309.7 24529843.9 36641282.3 34460922.8 34609134.2 25812298.1 21587228.7 21673212.1 31234589.7 21232504.2 116.0717_25.3 C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436 L-Valine;2-Amino-3-methylbutyric acid;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid;2-Amino-2-methylbutanoate;D-Valine;(R)-2-Amino-3-methylbutyric acid;Amyl nitrite;Isoamyl nitrite;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Valine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N;InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N;NA;NA;NA;InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N;NA;NA 116.0717 25.3 3;3;3;3;3;3;3;3;3;3 116.0798_50 381027.6 77410.3 1267882.6 470028.8 182421.7 185668.7 167706.3 451466.2 189396.2 147132.4 176213.3 288915.9 135745.2 215015.9 97450.6 167611.7 144344.1 265629.2 319289.3 282792.3 159252 197409.9 185915.6 207558.8 129118.3 79409.1 957222.7 196792.1 254144 178798.7 234918.6 128479 156774.5 326599.5 206160.6 180218.6 165909.6 132549.2 415431.6 202156.4 210088.7 273452.2 179228.6 183852.4 266674.2 183237.8 181790.8 248843 129327.2 191784.1 498046.9 136327.8 90559.3 666174.7 358581.3 155900.8 147012.9 146601 137528.5 162333.8 124587.9 143925.2 95395 656765.6 541057.9 423724.3 436981.2 135135.9 136104.5 172316.8 168933.4 161955.8 207589.1 223923.1 1158176.8 692111.1 144823.8 107411.9 262775.5 151824.1 272060 200893.9 243597 131444.7 206527.6 176983.4 173214 153784.2 184170.7 152167.9 241194.6 211594.6 219366.5 200439.7 241872 123600.3 143699 142232.6 385843 257522.9 1238586.1 463048.9 55786.8 134701.9 274392.3 189607.3 185259.4 196854.4 132390.8 179006.3 207962.2 158604.9 393979 213984.9 234104.8 287260.9 300865.2 112467.8 272320.4 152154.6 197925.9 231736.9 367204.8 774781 252740.3 202442.4 362483.4 233472.7 162685.7 109923.3 216081.4 159502 185261.9 155815.4 359043.6 317218.8 393874.5 147244 293692.2 76382.1 145888 92512.2 125027.2 139165.4 228029.5 225149.4 104205.4 392539.2 349073.8 723518.3 138605.2 105187.6 49574.7 257168.9 114458.8 69713.3 154161.3 590729.7 265725.7 80470.2 407173.3 32452 150628.4 135926.8 591862.6 290492.3 230493.3 873453.9 181559.4 558574.1 182940.9 281605 499813.2 395956.8 151589.5 204261.1 107132.9 114813.6 80213.9 108050 200459.9 65502.8 668844 209263.5 188758.6 424202.3 227466.9 134265.1 153085.8 160319.9 283626.8 211308.7 126160.7 173876.7 130356.8 266199.1 350741.3 176500.5 215032.4 1200658.2 267248.2 139033.7 777557.4 346564.3 166120.4 85684.6 196836.9 178546.1 119638.6 240786 278478.6 272567.9 378223.5 179875.1 127354.8 190590.2 201220.6 589353.8 249683.2 275537.9 276748.2 188653.6 9359.5 275049.1 162709.1 245369.6 188668.6 200542.6 118101 230556.1 535925.2 192731.8 165210.9 159174.4 70153.2 171706.5 174687.9 228337 219322.6 215221.9 177756.9 234311.7 194731.7 410717 116034.6 274721 82305.4 116.0798_50 C07073;C10751 Lidocaine;Angustifoline M-2H;M-2H Multiple InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N;NA 116.0798 50 4;4 116.2455_126.1 0 0 0 0 0 199551.4 0 0 0 0 0 0 0 0 0 0 108499.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310317.2 246460.3 175176.2 124836.6 240873.5 367960.6 230558.2 268154.4 0 344231.4 186226.9 0 0 0 0 0 0 0 234111.2 0 0 212764.3 0 0 0 252722.6 0 151392.3 189113.1 239695.4 156675.3 64375.5 0 161781.7 236257.8 208088.4 341534.3 0 0 165152.8 238558.3 252016 253775.7 198718.4 321624 272375.7 170914.4 153677.1 209198.7 316089.3 452305.4 162806.9 335859.9 194390.8 260838.6 217657.7 392460.3 345505.1 254530 298132.2 0 0 0 0 0 0 208362.2 251469.7 161930.6 226223.4 371373.9 222932.4 215199 229606.6 207732.8 325367.1 329553.9 202845.9 199120 178756.1 340893 234719 136936.5 220372.7 309476.7 332740.7 0 337510.9 434489 219862.8 320330.5 313632.5 348569.6 102367 208847.8 161709.3 135609.6 418173.8 240522.3 324061.5 120023 263595.3 268942.2 259269 190792.4 122766 142789.1 232331.7 200192.4 0 0 0 0 0 161850.2 159248.7 107058.1 0 274554.9 82674.5 227305.2 176774.9 303790.8 255972.8 314402.9 222337.3 313754.9 211462.3 159652.2 245841 248968.4 186685.1 279817.7 381515 168056.3 196377.2 178384.9 195333.8 287649.8 363475.5 199314.7 233302.2 279361.8 349343.3 383079.2 338730.9 362767.1 199709.2 319638.1 77396.3 301678.6 249118 267958.7 160455.7 346885 66626.9 319296.9 296926.8 318737.9 0 0 175395.2 0 0 0 357898.5 207450.8 227760.4 306573.2 56145.9 264158.8 262967.9 238501.6 244968 205095.5 324930.1 453514.9 289734.6 285500.1 169562.4 203311 224823.8 278952.8 329990.7 148172.8 0 0 232218.1 279921.7 193337 186452.7 338085.4 117706.2 166461.2 233864.4 222003.1 260497.3 244937.8 231811.2 373340 364057.7 121140 195268.6 279201.7 218106.5 294682.3 195170.6 125626.7 94593.1 397797.7 116.2455_126.1 - - - - - 116.2455 126.1 4 116.5994_245.1 4821268.3 2632687.9 1973390.3 1974545.9 2384734 2480326.6 1378793.8 2248937.2 2014612.3 4756514.7 2113761.4 2119520.8 1665954.8 2077254.2 3606563.6 3616735.2 4563174.4 2145487.3 5495498.6 7322980.9 5323322.6 5123309 2930083.3 2928887.4 2456117 4362010.8 1817265.9 1869421.3 2481332.4 3635016.3 4863190.4 1473181.4 5714589.6 4347368.4 1971369.9 2758137.2 3564583.4 2734796.8 3024285.2 4761290.8 2068210.9 2887125.3 4397297.5 732415.3 2906233.6 1944780.8 3188872.5 2039549.6 2477747.5 3795167.3 2029200.1 1839663.2 2955180.7 1604849.7 2375243.2 3553035.5 1504821.4 5949553.1 4277088.4 2313136 2169177.5 3962707 3111125.8 4051442.9 2010218.8 5648543.6 2081644 1847116.5 3209099.6 8538731.1 3751271.2 5756563.5 3234199.2 4123638.4 2242371.2 2609849.2 2074472.6 1630432.4 5387771.2 2674967.2 2389728.7 2558189.5 3654650.9 1567419.4 1958780.5 2431093.2 2247535.4 1783306.7 3195109.1 3067116.6 2758754.4 3183157.8 2587400.4 2159975.4 3018261.2 4846468.7 4807603.7 2132765.8 3211806.8 1707370 3938409.1 1597846.3 1878872.3 2005927.3 5148863.6 5018003.7 4116009.3 2228839.3 5910155.8 4772784.2 2323609.1 3690183.6 4595477.6 3031198.6 6340035.3 2773885.9 3653314.2 4857350.9 1191147.5 2997012.1 2001461.5 1702203.5 4346249.4 3358087.6 2660351.4 5551375.1 4608106.3 2170768.7 3834488.4 3106319.6 1886965.9 3230869.4 5045029.2 3248020.3 3920243.5 1436567.9 3600136.2 846204.8 2497980.3 4078057.2 2655280.8 2323160.3 1458960.7 2379787.2 2903509.8 3846886.2 2058209.1 879849.2 2362447 2157850.8 2993770 3057997.3 2062962.4 2726382.9 2613739.9 2984067.8 4889625.8 2628810.1 2160277 4053991.8 2258809.5 3257991.5 2077787 5121426.7 2511636.1 2417623.9 6441140.7 578224.4 2954375.6 3586343.4 3655305 1761020.2 4984192.9 2865368.4 3608013.4 3245779.7 6411170.2 2982777 2848102.5 852010.3 1958510.4 4096877.3 1594175.4 2334498.1 4239847.9 3161156.5 3536784.1 3981298.3 2825046.6 6213275.9 2075834.1 3028444.5 6122589 4025775 2907337 3090426.1 128875.2 2886168.5 1114473.9 1430419.6 1175899.4 2822076.5 4518461.4 2545914.2 2089271.9 1973182 4785213.9 1754632.7 2364726.2 2770722.3 3155522.4 3059599.1 2837960.6 1354896 3911498 1604997 3225833.3 1732225.7 3190177.4 3915621.4 7280056.5 2974119.8 1597533.7 3159704.6 3838164.1 2744079.4 2797993.8 2945476.3 3002706.9 5554819 3916685.4 4459061.7 2878170.9 4575450.9 265532.9 4352884.5 789664.5 5242243.3 3284114 2672210.1 3377284.8 6235049.4 3342643.6 2903460.3 2381382.7 1879022.5 4741601.6 116.5994_245.1 - - - - - 116.5994 245.1 4 116.9725_155.3 2021050 1272021.8 1067995.9 881348.5 1854373.1 2008982.3 2349498.2 1822682.1 2008325.2 1713508.2 2092795.9 1905409.6 2083850 1979639 2081589.6 2006304.8 2100098 1776552.1 1816172.3 1877753.4 1968537.2 2021007.8 2090313.8 2142005.5 2063896.9 872497.2 939417.6 1670446.6 2032227.1 2123187.2 1984348.9 1864535.9 2087314.5 1969662.5 1999264.6 1659944.7 1793176 2009071.4 2103496.4 755953.1 2365486.1 2073085.4 2133634.6 2106273 2540741.4 2144095.1 1645962.5 1963602.7 1141500.7 1138819.7 1151067.9 1532153.4 1063113.7 1059090.5 1903789.5 1502625.8 2435199 1877751.2 1682409.1 2004841.5 2093563.6 1922385.2 2023505.6 662516.8 2012727.7 1817822.2 1896064.3 1241757 2298556.3 2036489.5 1907818.4 1922312.6 2179969.8 2292314.3 1190625.2 1196042.7 2263443.5 2215896.4 2102384.3 1946784.9 1757589.7 2087718 2225358.5 1469412.5 1721433.1 2106267.2 3067092.3 2112180.7 1963885.7 2017623.6 2054282.1 1813302.8 1936849.5 2153066 2194550.6 1987272.7 1839856.1 1112423 1229516.7 1363669.9 1349855.2 1096234.2 1010544.3 2367668 2318095.7 2189936.6 2300732.9 2022229.8 2405553.1 2427843 2147029.2 2175956.6 2056207.2 2086606.2 2008322.6 1992158.6 1897976.8 1853242.8 1650002.1 2148879.2 2114126.1 1995689.7 1951447.5 1024527.7 2457488.9 1802774.7 1353289.4 1609088.5 2027722.9 1981195.5 2217238.9 1904905.8 1974772.4 1957111.9 1846644.8 0 1906583 1313159.3 1376875.9 2104892.4 1907242.7 1808496.9 1872791.7 1372970.2 1841332.5 1837532.8 1072046 859782.9 1336825.6 1034632.5 1115619.5 682103.7 1563264.9 1729064.7 1334390.2 1946770 1846953 2030068.1 1880919 2051579.9 1622817.8 1950042.1 1848169 2105278.1 1986403.1 2151721.6 2159068.1 1882125.2 1860081.4 1970751.3 2058298.5 2266449.9 2354046 1175183 781495.5 1956070.7 1832048.5 2065743.9 2159465.2 2080157.7 1848422.1 2594365 2173686.2 1975415.3 1941595.1 2096417 1945032.9 1848903.8 2172958.2 1940550 2040985 2137557.9 1848506.3 1910283.6 2019103.4 2103286.4 1169760.4 953080.5 1060527.1 1082006.4 973917.5 648095.5 1809288.7 1927936 1923706.9 1800661.7 1859967.1 2142181.3 2156701.3 2031673.7 1952296.7 2258166.9 1906082.4 2253382.7 1833414.5 2446848.3 1937063.9 2252077.8 2033806 2128245.9 1677117 2248237.9 1168472 1100725.8 2043616.7 2016924.9 2039711.1 2037273.8 1956294.3 2248957.8 1983935.1 1851110.5 1843331 1991970.4 1077816.7 1897392.3 1938481 2098360.7 2061366.6 2105943 2229391.4 2043260.8 2036186.3 1085163.1 908292.8 1279250.8 1616322.3 116.9725_155.3 C19367 2-Chloro-111-trifluoroethane M-H Unique NA 116.9725 155.3 3 117.0194_155.8 4221284.6 2804080.4 2114760.3 2030085 1747972.9 1822063.3 1235129 0 1311659.6 1161838.6 768077.1 1845971.6 961371.6 1401626 953313.6 1399978.5 0 2097915.5 2569040.7 1486069.1 1000201.6 1062402.2 759345.4 0 1884210.2 1721045.5 1641300.5 1752377.9 0 1683544.6 1134994.6 1136698.4 1071843.9 1017694.4 1493837 1951688.5 1885557.7 1125855.4 988889.8 1165858.5 1148156.7 1684190.1 1189292.9 1234953 2266018.1 1702734.7 1493381.9 1823202.9 915983.6 1850786.4 2027216.3 3539713.1 1737591.9 734299.5 1730296.3 1350289.1 1295098.2 633621.1 1935964.3 1502595.2 2403099.4 1885971.7 1593004.6 789731 1917797.3 2150159 1257177.7 2241206.2 2274838.7 1085231.8 962692.6 811007.7 1370044.3 1883502.7 1919745.8 1519890.2 1709328 1667615.7 1482090 1864174.1 1332315.4 1762321.2 2459361.7 2214098.1 1046996.8 943521.1 1224566.6 1940817.4 1258434.5 1401698.3 1274265.2 925250 3076335.3 1571930.5 1615346.4 1347550.4 1029726.2 861015.1 752549.1 1180929.7 2163372.1 2108910.9 2566022.2 1986623.9 1572560.7 1710911.7 731669.5 951049.8 1304395.9 1854249.5 3230210.2 1797570.6 1549645.1 2106330.5 1360893.6 595468.4 1526607.4 1821697.2 960531.3 2413722.4 1163004.7 941644.3 1939195.9 1930307.3 380594.3 1407279.4 2226309.6 1623905.8 1926336.9 1877619.2 1396191.6 881794.5 1858201.2 1470993.9 1355926.1 881281.8 1999330.5 867843.8 919557.5 1388904.1 1538775.4 1778049.3 1198424.2 1311509 2057507.1 770626.1 1169248.5 1787941.7 2079811 2242052.9 1570422 1843611.9 1847099.2 1333351.2 1906922.2 1411947.7 796338 1838860.9 508486.1 251264.4 1848529.1 1482534.1 1982793.1 1734709.9 1660431.6 2143654.5 1000106.8 1202457.8 1381972.2 1087920.9 650469.2 1018314.8 1936130.1 2086766.3 2227041 1441644.3 1960879.4 2408871.6 2266847.4 1107984.6 2309613.8 1221050 1884866.2 825275.8 1549484.3 1877010.9 828657.4 682651.8 2654258.3 2120451 1950788.4 1637343.3 1167383.5 391688.5 1589352.3 1747869.9 2210028 2354903.2 981189.1 1672713.6 2058797 1613075.1 1426642.9 647179.4 1323217.3 1513476.6 1618054.4 1234070.8 2453979.9 2203722.8 1581361.9 1192432.3 1065992.8 1122207.7 1171818.9 2656820.2 1488401.8 2029368.3 1689742.4 1764860.7 1400349.3 1307148.7 1335160.9 2245716.8 1020951.4 2034011 1085825.6 1492829.5 1900096.9 2430019.7 1364767.2 193116.3 995882.5 1718654.9 1727396.8 1014490.2 1131698.2 1282757.5 1351824.9 2313306 831205.3 2242954.9 2641599.3 1444627.3 2427202.6 2556106.2 337583.6 117.0194_155.8 C00042;C02170;C10900 Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid;Methylmalonate;Methylmalonic acid;Methyl oxalate M-H;M-H;M-H Multiple InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N;InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N;NA 117.0194 155.8 3;3;3 117.0477_94.7 590470.5 243538.4 302418.6 301459 572518.4 260866.3 250316.1 266882.9 247040.3 277588.1 286445.4 282233 266331.6 264192.6 275524.3 266751.8 288363.2 270003.7 253100.1 272828.1 280620.4 284474.6 282599.8 295021.1 304262.7 249111 253293.3 293365.5 293881.1 297883.5 303541.9 287476.8 306527.7 296193.8 507169.6 287591 311761.8 293180.7 277123.4 297276.8 359777.9 260387.8 285245.9 594428.4 586023.1 536798.8 609965.8 691664.8 236542.6 222437.3 594402.7 283768.9 206591.6 186285.6 277166.3 339780.6 341565.4 333847.5 342204.3 337856.8 391812.9 395404.6 387297.4 407408 407948 621242.6 406092.5 421555.7 348784.1 330187.6 313638.1 344777.2 258106.7 347007.1 224087.7 260676.4 264754.8 267743.6 285482.3 244327.8 321239 268968.9 437361.1 385859.4 380560.6 365779.5 273676.7 311999.2 377258.5 271880.8 551217.3 382307 309069.2 469657.2 283304.2 450519.9 238235.5 224676.4 218890.2 207413.4 205415.9 183787.9 194292.2 121543.7 232565.8 246577 335145.8 310944.6 299075.6 366173.3 362385.2 296381.8 309213.5 365584.7 340986.7 340382.7 353056.6 347554.7 319414.4 307652.9 369063.8 373196.1 353554.9 262785.6 403649 333991.3 582762 356715.4 287139.7 369949 337207 327722.6 453930.7 385309.7 356958 249671 293325 0 261617.5 896056.1 531407.2 320210.5 544912.3 513311.8 409296.8 241120.8 285963.5 280279.4 260938.6 368034.5 226974.5 284188.2 104740 153854.4 756662.7 97680.7 341240.8 339147.6 333851.2 400986.1 309231.3 323665.3 318947.2 345453.4 409010.4 792181.1 284108.3 434750.5 179626.9 406289.1 358763.6 339902.5 349956 227188.1 249820.7 377612.8 343544 209809.9 266481.7 322965.6 369321.7 406573.9 261279.3 389229.1 348315.9 343269.7 439511.9 320075.3 324732.7 318892.4 386625 346404.6 344564.2 280982 239145.4 295279.1 363851.7 447673.6 282261 431829.7 340049 267821.6 409562.2 337317.2 419398.5 406903.3 409542 247061.7 270845.6 387213.1 319792.8 309297.5 324847.4 294886.6 304239.4 273949.5 293212.3 323925.2 289144 344083.9 342874.7 278627.6 133496.2 208793.2 301495.3 226232.5 251244.1 369839.6 287911.1 400286.6 249314.4 396558.9 335776.3 364331.3 0 433459.3 361682 455466.1 477637.1 502825.9 378484.2 428976.8 361245.9 178213.7 146340.7 385382.6 387927.4 117.0477_94.7 - - - - - 117.0477 94.7 4 117.0557_30.7 73387989.8 51820924.7 38104837.6 38551914.9 57584196.4 71626725 48020168.1 55553203.9 65193677.1 210101641.6 96217799 37811611.7 60010065.7 108205093.3 59702880.3 86638123.4 97680416.3 76998735.6 120769182.5 67463317 66175929.7 116820678.1 41818259.6 54438088.1 22850698.7 39629182.6 38513403.8 116177149.8 124593762.2 91122912.1 113017906.4 66668519.7 46841131.6 59432962.1 110335742.6 46659826 51707031.1 22743478.7 53161078.1 66123327.4 38146786.1 37157971.7 53281159.6 50703777.6 196421628.8 85079376.1 84994526.5 38911587.8 39609721.2 37172064.5 45413516.6 70703562.3 59936573 54341691.2 72014146.1 43996784.1 77295710.9 86504471.1 80823685.9 72916030.1 85505703 229826944.1 48473036.7 73999330.3 92155371.5 101214031.6 58765956.8 76304710.7 85833298.3 32681217.5 181156516.3 46623650.7 93102784.8 29883750 51223841.1 52769180.1 36832180.1 104844414.3 59151705.2 80911701.8 112985477 82517217.3 117906175.3 35373381.9 74332796.9 47337321.5 72273800.7 88837469.5 69076165 14215006.9 42945424.2 93872194 29954274.7 21640510.1 36842623.9 50208096.2 57792019.7 42346526.4 37049502.5 51228270.3 51874070.2 30047998.4 32846080.8 69482432.1 50417569.1 46123656.7 93306229.3 83667763.6 42655753.8 158377158.9 123557374.4 132257417.8 133878005 61329363.9 87300840 91897556.3 67632062.4 37108665.1 81585424.5 15811838.6 73034176.9 44337553.5 103143478.7 28728864.9 60634863 63551738.2 50226433.5 89666262 67663390.5 113912334.9 76137892.6 47783225.4 42488654.8 143172667.8 75800147.9 49682733.5 81089777.7 23007595.2 13096216 39966301.2 86523781.9 102959003 69318209.6 25619391.4 102342346.2 100510472.5 86368410.4 90048166.4 84681608.1 50873192.9 50272167.7 39536535.8 59401617.6 80345489.6 56854870.8 52106404.2 40633976.2 69704289.2 67420861.2 45131228.5 66789890.1 75032435 67086720.1 52932609.3 103780167 76597989.3 50363517.1 49035051.3 45866548.1 42579663.4 51650646 59923264.1 68403050.5 51751515.5 44246956.7 243917990.1 75902534.6 50237469.6 145388553.4 56322938.8 48622071.3 73357540.7 50042961.2 231171947.7 64620372.7 69427606.8 79075779.6 55159852.5 142111425.6 58020437.3 68463320.2 64838760.7 59139406.6 68439422 77721797.8 53158559.6 62417546.9 51294826.4 51535791.7 59017711.8 43317165.8 44163189.7 67938934.4 116132344.8 181481694.2 75740653.2 74905547.5 40034854.9 118546789.7 40016143.3 48044167.6 47079065.1 55204044.8 82418367.3 50087394.3 17076808.3 114401214.7 125738093.4 61688767.7 180157265.1 67382013 80569494.3 48516981.5 46653043.7 117084832.1 91762399 125695987.5 53776868.5 66113448.9 79052643.7 125117347.2 77568089.5 61750017.4 59280227.4 30120501.2 10527676.8 44146810.6 84679595.9 41862614.9 31728344.1 38924662.4 71909269.6 53713003.1 36101670.6 34405639.5 49315253.7 77209010.5 117.0557_30.7 C02804 5-Hydroxypentanoate M-H Unique NA 117.0557 30.7 2 117.071_45.5 4575333.1 748895.7 3288381.8 3075509.4 834532.9 955283.4 1224420.8 2015753.2 1376592.7 5563431.8 1259235.5 975172.5 852146 1346299.9 1051083.1 1494125.8 1399493.4 2909222.9 4740064 1042840.2 7685179.1 1413034.9 1174805.5 1947824.4 1459189.3 2790270.3 3349877.9 4145544.2 310929.3 1065598.2 1393057.3 321179.2 799075.3 7883340.6 1258456 2740349.6 2106758.7 1604431.7 2138902.5 1188405.6 1594212.8 919818.1 877146.7 1144554.8 5800089 1747329.5 332916.1 497884.9 3700394.9 3501095 2736948.4 1317390.9 3706323.1 4110080.8 1832995.8 1684367 2084785.6 2133556.5 1534395.1 1431591.3 1898005.9 1396506.5 1518759.8 1842587.3 1965068.8 1427184.2 3054940.3 1096106.3 1369299 3577907 3582043.2 2358857.2 2287584.9 1731078.6 4210197.5 4171520.3 1907430.4 2497681.6 1171285.5 2128084.9 1673827.7 2237127 2579497.6 1713609.9 1519924.9 896220.3 1295637.5 2132427.5 1407733.7 2856436.6 1068198.9 1455054.6 1124978 2904418.1 2123806.7 1245013.6 1349468.5 3367855.1 3967905.3 2783749.2 2964326.3 3261452.4 3148730.5 2851980.3 4112935.3 3692251.1 2515809.3 1189940.1 1939863.9 1993728.2 961430.2 1606420.3 1001071.8 1517433.9 1582756.3 3114077.2 3892578.5 1223986.7 1278201.8 2655948.7 1094326.7 1628933.2 973585.8 3411343.4 3217151.2 854154.1 1139825.8 809221 1139673.1 1708598.3 1030330.7 1746706.8 1081783.1 1973550.6 1038442.5 1593415.1 2294372 0 2697124.3 1600511.9 631783.5 3863531.2 955223.5 2156268.6 734299.2 1137290.4 4997100.1 5020657.2 3788498.5 1020036.3 5327632.2 3252071 380409.6 1438083 4760326.8 982115.1 1250673.8 907795.6 774298.9 809287.4 1161112 923841 500290.8 3544863.1 2466498.1 4702026.8 2334842.7 1009963.6 2272988.4 558087.3 3170188.3 1054770.5 1319595.8 4276231.8 3433882.5 4180020.8 562883.1 788648.8 2393206 2473210 2837170.6 2352883.9 1274527.3 3823857.5 508729.5 886004.2 2531630 1594331 2057740.3 936892.2 782615.8 884729.6 0 2007309.3 2263837 473609.5 6942043.8 7062488.2 2701334.4 0 0 0 0 0 0 0 0 0 0 70688913.3 0 0 0 0 7628306.3 0 0 0 0 0 0 0 0 0 0 0 0 6059625.7 0 0 0 0 0 0 0 0 0 0 81931954.8 0 0 0 0 0 0 0 0 117.071_45.5 C14395;C19549 alpha-Methylstyrene;1-Methyl-1-phenylethylene;2-Phenylpropene;Vinyl toluene M-H;M-H Multiple InChIKey=XYLMUPLGERFSHI-UHFFFAOYSA-N;NA 117.071 45.5 3;3 117.0751_143.3 251837.9 460222.9 238292 241599.2 464512.1 415953.5 297225.9 244543.3 433639.8 559243.2 304104.3 327176.6 445878.1 569759.8 426302.6 314493.5 360210.7 428888.4 382468.9 389722.6 429198.9 477896.3 333206.6 170961 307529.8 422452.7 215764.1 548904.1 421608.6 686914.9 328179.5 684457.4 181964.3 331871.1 449809.8 258467.6 337586.3 490608.6 347112.2 498311.5 397995.7 448078.2 980438.1 495220.4 370807.3 399220.7 488006.7 515074.7 348602.1 155016.3 431191.5 674215.9 205953.8 425680.5 230403 488178.9 417336.5 263814.3 349821.2 571522.6 452735.6 540398.7 654235.7 210421.3 595385.9 740482.4 487600.3 151550.1 403511.6 726012.8 366733.6 404520.7 347611.4 334388.9 663257.6 414577.4 596520.9 321459.2 320290.3 279994.4 259639.9 371043.2 361266.9 315836.5 419276.4 492585.4 411469.3 341778.3 426081.1 398043.7 212517.5 510092 365197.6 118841.8 434760.6 336841.1 500909.5 223407.2 249465.6 646477.8 255033 360906.5 371739.7 391987.9 335541.3 265662.6 513778.9 314620.2 363828.2 730921.4 597257.5 532828.1 669341.7 338439.1 430931.5 194493.4 410671.6 285292.4 399288.3 426277 167069.5 451611.4 367230 175619.2 409630.6 658732.5 395180.7 461870.4 668089.6 269237.4 530255.4 350250.5 700480.4 476272.7 503759.8 270420.7 163565.6 220735.7 276580.8 240576 354042.6 294646.6 397746 669232 407143.5 494993.8 625792.6 293753.9 398031.1 416833.4 360444 205450.3 461732.8 399067.9 403830.9 348541.6 437812.4 442144 479371.4 424894.5 224226.3 723700.2 367965.8 367903.2 255061.3 714779.2 583005.7 359842.4 146196.4 322865.2 157186.5 474547.8 240699.8 184665.8 563745.1 447231.4 492537.8 527808 765418.1 618670 265913.6 257155.7 357491.9 283982.8 559630.6 401721.8 407833.4 385409.9 221484.5 555933.1 238947.9 603232.3 378360.4 522515.5 466141.4 309770.7 311451.4 200521.1 529121.3 423548.9 702370.6 286840.7 309945.6 596410.9 500623.7 556584.6 358760.7 531701.7 421122.4 558057.7 168020.1 262961 578411.8 223789.8 225617.2 585735.1 738449.6 356639.1 402663.7 273787.4 328887.6 706667.6 266998 284613.2 571649.6 268007.4 679859.3 160381.3 346479.4 481255.6 178232.9 366114.6 583533.8 485760.6 422032.7 383577.6 308027.4 356092 299330.7 342806 490235 366381.7 322374.7 380662.8 346739.9 373208 223736.1 117.0751_143.3 - - - - - 117.0751 143.3 4 117.1975_62.7 0 34200 0 0 0 0 0 0 0 0 0 371198.4 0 0 2562782.3 0 203289.6 0 1126430.1 0 0 0 0 0 0 0 0 0 1953651 0 0 636744.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555773 1056415.3 2047724.7 0 0 0 104672.4 0 0 2780684.6 0 0 0 0 0 0 0 372965.9 0 544619.9 0 564202.4 0 0 0 0 0 0 0 0 0 45531.2 0 0 0 0 0 0 0 1379904.3 0 0 336674.9 0 0 1624584.4 233525.1 0 1859372.7 159557.5 0 1129055.4 0 0 673132 0 0 2007444.1 254857.9 0 69660.8 763409.1 0 1168145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2115011.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242238.8 0 246137.1 0 0 1299345.9 0 0 0 0 0 0 465300.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.1975_62.7 - - - - - 117.1975 62.7 4 117.2946_200.2 1487355.4 689807 446938.8 1195614.9 1769320.2 1604802 1098230.3 1378578.8 1108571.7 1633562.4 877245.8 744032.2 760780.1 1639048.3 720130.3 1003345.3 1339846.2 1552167.8 1903658 820510.5 1297579.9 1302638.4 636691.3 980670 1624300.3 2509255.7 0 1142416.6 1246735.7 770886.2 888142.7 1297730 3147393.1 738250.7 507011.7 29883.7 1530551 1613993.4 2170904.3 1549073.3 249778.6 1706808.8 1373508.7 692071.9 888290.2 2359144.5 559137.2 1517574.9 583111.8 166873.5 66402.4 639739.3 628487.9 1799293.6 1337493.5 1163018.7 367800.4 1261306.5 695541.3 1176533 1702145.6 1298497.4 1810144 1757982.5 1485567.8 1080426.1 2018952.5 758519.9 936825.7 521475.6 1688213.6 735728.4 1263774.3 979307.2 966975.7 1628786.2 485230.3 443239.9 2655369.7 391098.4 1783708.6 595329.9 2902514.6 614104.8 1491074.1 1440600.6 1728630.6 767334.1 77168.8 669566.1 1527923.7 1112676.7 469340.8 2897527.1 1351518.6 1038304.9 196944.7 0 757077 1324788.2 760650.6 739328.1 468443.2 631543.2 930386.1 1277710.2 2223635.9 914289.5 546635 2228573.2 530116.4 1462319.8 235201.5 1816644.7 3294179 1509340.8 0 1483827.6 1082551.1 206857.7 1735682.4 805659.7 1285946.9 470799.1 534481.2 3060700.4 815471.8 1984007.7 1929775.4 2052506.2 1069922.7 1670486.1 569824.2 972483.3 1078963 945424 376632.8 1267317.8 1983030.9 1486956.8 1029360.9 2120588.2 674513.1 779197.6 991580.6 1331597.9 769962.2 379341.6 761757.5 1095913.1 1518556.2 1521192.7 1059891.1 1056456.4 375158.7 985916.3 1596162.9 441562.8 500638.7 391969.8 897568.9 1196952.7 757766.7 3230702.7 1006196.8 671421.4 566196.6 3551009.3 972565.1 1416496.9 490234.6 924760.9 966224.6 589662.1 1337364 1219696.7 337712.2 1211675.8 1894778.7 1671642.3 701802.6 1376844.5 482423.4 997613.1 1770231.9 1190237.4 607478.8 843092.7 1530172.1 301025.4 1173571.5 456773.2 2042475.4 2972088 753208.9 852205.4 2282482.8 1346698.2 426802.6 606441.4 604711.4 1136841.5 916579 2641893.7 719498 460062.5 384119.1 634057.9 510189.9 1028023.7 736316.5 2748407.3 1813819.2 2183943.8 1194780.5 1401100.1 552676.3 586520.1 1926399.3 908793.8 3235771.4 747851 1915082 601536.6 918211.6 371045.7 2165012 653191.9 820233 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11765969.4 118.0412_24.3 C07501 Felbamate M-2H Unique InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N 118.0412 24.3 4 118.051_25.4 8888483.9 11088264.4 9090116.6 8675591 7186040.7 11667118.1 9343490.9 8290549.1 8949561.9 7313699.7 12691913 6691236.8 6292313.1 6404437.1 12337844.2 7429895.6 7437034.7 6115304.8 10729959.9 11510584.7 10984684.3 10299274 7836720.8 7371362.5 9811857.8 8428871.7 8095703.7 10866919.3 12487359.5 14986073.9 8500009.1 10989792.7 9961488.5 6609351.7 5851087 8548958.8 7882294 8332981.3 9750883.4 5698256.3 4601988.8 6951501.9 13885474 8828070.4 6257247.4 12745731.4 8766469.7 8743319.2 7866704 7795589.5 10255410.7 10528544.4 9141133.6 8431019.5 5777048.7 8418838.8 11282003.5 12012554.9 9267058.6 10154493.5 10463098.7 14426859.1 9355566.1 5029316.1 10191315.7 10246539.5 9002256.9 8078695.6 11280440.7 7870314.8 13886245.9 6889682.3 12234416 15159512.4 7586678 8248175.8 5777042.3 13298229.2 8757893.7 10825280.5 6679483.4 11877487.4 8687946.7 7675942.2 7651311.6 9250203.9 9106284.1 5999513.8 10335337.7 5471095.2 9748516.2 6034295.3 9840737.3 11965415.5 8804040.6 7634870.7 6993895.6 6953778.7 6735960.9 8735717.1 11117960.6 8201878.7 8319161.7 6904817.2 10974500.1 8662470.5 11013357.3 8967790.1 7057480.4 14211903.4 9352448.2 8322130.5 10022840.6 9465625.2 11123874.3 8711647.8 7647587.6 7282047.6 7586997.9 11115112 8443774 8744704.6 9431968.7 8676789.7 9822807.5 7791293.8 6102376.3 9473148.6 9900875.8 11089409.7 7327214.9 8131080.6 10184644.5 8702019.8 7965461.5 8225914.4 8661975.8 3593782.4 12194859.9 6735384.2 7507803.2 8006007.8 8519230 9225300.3 7398460.6 9827008.3 10865512.5 12857592.2 15434970.6 10428435.3 8251560.6 5494831.5 8126373.4 6764090.9 7469099.1 5948944.4 9872178.5 6760173.8 6380358.7 7382618.2 8481989.4 8557694.2 6581140.8 8328474.9 8314818.3 6551064.6 8663307.4 10498540.7 15534219.2 15226998.8 9647819.7 7400087.2 8329149.4 10110776.9 6321724.6 8225414 8638073.9 8532080.6 8071789.9 10376180.2 16434642.9 7362581.6 10189130.8 10272886.9 9805708.7 10008492.2 7878931.1 7046481.5 8662205.6 9243539.7 7709333.9 11064945.2 9605174.3 12309168.2 8520858.9 8706740.4 9467988.9 6854950 12189471.2 9619766.6 7080953.6 7447477.5 9920712 8529207 9089444.5 8986284 10308322.8 17900232.9 9236923.1 6245025.5 8647075.4 7891500.3 9147463.9 11370512.1 9703142.7 10023211.5 10389166.1 9274188.2 9433735.1 9545338 7501750.4 11875502.4 8482297.7 8257891.8 11525345.7 11555619.6 10118773.8 8609013.8 11716226.8 7209468 10689584.5 7411843.2 8736079.1 9735569.6 3549108.1 7544538.2 7238167 7350334.9 6061246.1 15390549.4 7065240.6 9633140.1 6381026.1 6900418 6716260.2 9405316.6 7635438.8 118.051_25.4 C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317 L-Threonine;2-Amino-3-hydroxybutyric acid;L-Homoserine;2-Amino-4-hydroxybutyric acid;D-Threonine;D-2-Amino-3-hydroxybutyric acid;2-Methylserine;4-Amino-3-hydroxybutanoate;4-Amino-3-hydroxybutanoic acid;gamma-Amino-beta-hydroxybutyric acid;GABOB;L-Allothreonine;L-allo-Threonine;(-)-erythro-(2R3R)-Dihydroxybutylamide;DBA;D-Allothreonine;D-allo-Threonine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N;InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N;NA;NA;NA;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;NA;NA 118.051 25.4 3;3;3;3;3;3;3;3 118.0591_29 2454927.8 1851615.4 2588598.7 1937440 1384823.1 2769729.1 2007978 1846647.4 2199949.8 10897367.3 4565637.1 1246247.3 2284805.4 3730453.6 2054099.7 3924231 3322068.5 2263501.9 4486860.7 2205667.2 2271202.8 4374543.7 1442890.4 1630911.6 0 2613217.1 1855727.7 4152671.8 5408591.2 3064901.4 4442361.5 2859910 1737783.5 2181719.5 4809667.8 1186104.2 1531928 2657707.6 1689984.2 2612767.9 1255064 1718257.3 1806535.9 1607426.1 8988050 2761893.6 2868240 1894387.8 1265796.1 661838.8 533839.2 3667001.1 2524621.2 2592041.7 3058130.6 1906119.8 2994158.9 3563097.6 3014177.5 2999518.7 2501709.3 10782417.6 1093144.3 2782438.4 3259933.3 4618104.1 2089131.4 2808020.8 4134260 93843.9 8251602.8 2146028.8 3769163.2 242984.3 2167002 1731440.5 1892515.1 4218544.5 2857591.4 2973485.9 4614578.5 3055404.2 4440017.1 817694.9 2440721.1 1625061.3 2672709.5 3218838.9 2435969.5 145257.9 840804.8 3333642.4 6698 1995039.8 1626863.2 1927712.2 2227265.8 268514.9 921132.2 1898012.3 1820055 1728717.8 1653340 2569233.4 1350346.4 1787462.8 3288224.9 3513582.3 1487394.4 7504032.1 4846759.1 5643973.5 6618272.8 2580009.8 3363313.2 3759210.6 2346176 1157912.7 2964699.4 0 2370365.6 1683657.3 4143751.8 0 1692346.6 2143991.1 1857466.8 3369115.2 2833761.4 4320646.2 2830253.1 1819462.9 1261028.4 6377402.2 3219133.3 2061033.5 2975975.4 886206.4 0 1599996 3827684.9 3894318.4 2759937.3 1315105 3874547.3 3909781.3 3471540 2962106.2 3969350.7 1796633.4 1826914.1 1656642.4 2159095 2773565.4 1965990.5 1929459.4 1497947.1 2407491.7 2373577.1 1303136.8 2566276.4 2836362.1 2544534.7 1934387.6 3931522.9 3112883.4 2018680.6 1839427.4 2160702.5 1109429.3 1898188.5 2144911.7 2339967.2 1841672.3 1366009 11601737.5 2893040.2 1896113.1 6636621.8 2038423.2 1932287.2 3322277.2 1803806.9 10832283.6 2277885.6 2574553.5 2855908.3 2117007.7 6179903.7 2086982.6 2484084.8 2207288 2224909 2403510 2771358.6 1929188.5 2032010.1 1890556.8 1778274.4 1933163.8 1286739.6 0 2547162.7 4767606.2 7837042.7 2814945 2683956.1 1926482.1 4967205.8 904750.5 1710989.8 2458143.8 2295836.3 3022354.5 1921106 67339.1 5132430.6 4380663.8 2317001.7 8242558.3 2466999.4 3042169.9 570031.6 1897070.1 6395980.5 3531629.1 4836257.1 2096967.4 2594687.4 2546433 5136156.9 2603254 2980505.1 2030628.8 1100587.1 598079.8 1946626.7 4279275.6 677040.1 866422.4 630335.7 2735790.8 1696414.1 3337360.3 834769.5 1190243.6 3223118.4 118.0591_29 C02804 5-Hydroxypentanoate M_[-0] Unique NA 118.0591 29 2 118.9269_157 1462826.6 1429731 1696921.7 1688278.7 2315733.5 2559171.2 2913148.8 2918847.9 3785852.5 2374267.6 2568116 2767602.8 2187241.8 2222416.5 2700804 2418548.9 2728937.1 2779580 2471113.4 2147202.3 2336929.4 1921987.9 2349716.5 2288189.6 2119502.5 2067040.8 2125351.6 2426428.4 2495576.9 2095858.2 2270313.5 2473025.7 2631137.2 2632691.4 2098395.1 1647260.8 1994452.8 2623924.4 2340619.2 1853509.4 1401956.2 1737716.4 1460019.2 1594288.3 2322679.9 2497816.2 2504345.5 2784260.1 1754341.7 2110503.8 2128512.1 1498003.8 1406166.1 1435935.8 1704937.2 1726284 1739641.2 1854257.2 1552197.1 1446074.7 1902060.8 1493293.4 1468562.4 1403493.3 1613637.7 1618086.7 2008543.5 1561993.5 1673565 1802505.1 1660526.9 1663211.9 1698296 1682301.5 1596790.1 2192186.4 2532346 2542968.9 2479680.7 2355393.6 2486501.2 2382108.5 3289858.7 2602987.1 2565601.2 2663927.2 2465477.8 2806822.1 2441715 2916016.1 2392741 2976206.7 2719542 3435084.7 3441224.1 3378016.4 3309893.1 2445544.8 2959982.2 3451486.8 862588.7 2035490.9 2199267.3 2658715.2 2446114.5 2099734 1899700 2007281.6 1834263.9 2028291 2099247.5 2115448.5 2309493.3 2065112.7 2074604.7 1921873 1704897.4 1625373.4 1861430.2 1921552.3 1961060 2097580.8 2049952.3 1329136.4 2941955 1989411.5 3233622.5 2177929.9 2310380.9 2246927 2262105.4 2181265.4 2354609.4 2508608.3 2641121.8 2954627.1 3133105.1 3131484.4 2283426.7 2669346.3 2568006.9 2588717.7 2502659.2 2296617.8 3081344.8 3099883.9 1695953.9 5141187.8 3620016.1 3684667.3 3642711.9 2470320.6 1495636.2 2664840.5 3790721.3 2609945 1972179.5 1759083.4 1505540.5 1774149.4 2092372.9 2027835.1 2151285.4 2173788.5 2516419.5 1729925.6 1512971.4 3186864.3 2096843.3 2320514.5 1675824.2 1331793.8 1910415.5 1196841.8 1606944.4 1672057.1 2646107.4 2859584 1154817 2813092.4 2593628.9 2550698 2545106.3 2656215.9 2927166.5 3067673.6 2702328.3 2786138 1792445.6 2443769 1606409 2750739.7 2548395.8 2290558.9 2231053.2 2272604.5 2484256.5 4091020.4 2856024.5 2080156.1 2468040.7 1446456.9 3837626.7 3593035.6 2928083 1585794.5 1818050.1 3250573.9 3074764.6 3254016.7 1734719.9 2363087.9 1971722.9 2168828.7 1686094.1 2358292.7 2662145.5 2574258.9 2932121.4 2654844.9 2396988.7 3251672.4 2214645.3 871296.7 2467836.8 1987606.7 1754157.4 2905142.2 2731966.4 3179389.9 2227391.2 2632427.9 1097044.8 1809318.9 2496850.2 2757381.9 1672900.6 3152983.4 1360017 1979571.2 2416488.5 2505227.3 1572518 2088678.9 999007.8 3138213 3192653.5 118.9269_157 - - - - - 118.9269 157 4 118.9308_25.7 9325368.5 50583190.6 34062839.7 34087413.3 9797899.3 10106995 9238934.3 8839597 9634787.2 10114232.3 9591191.3 10422308.2 7428943 10266225.9 8095743.4 7384849.8 10143576.8 10924470.8 10057252.3 9148326 8350058 8645688.3 10271957.3 9237352.2 8569398.1 33368488.8 31667861.7 17999885.3 9717674.7 8799567.1 9462164.6 8971285 11371192.2 8960507.8 3651370.6 9797339.8 8951946.9 9481174.2 10241382.5 8183670.7 4885709.5 7530057.7 7074299.1 8806967 8530702.4 7385321.7 9599742.8 8755132.6 34281021.8 33681827.2 46585340.6 47752714.4 32821745.6 31661694.7 8902452.9 6455221.9 9275452.1 9198984.2 8631817.4 6860146.4 9055379.6 7284926.2 8997547.1 9202271.1 9492505.9 7578163.7 12210342.2 8958563.2 9045797.8 9139240.3 8317432.3 11524093.8 7257003 6258315.6 30710672.9 34773415.1 7083585.9 8183337.9 8736655.2 7103105.2 8027522.5 5748997.4 7648528.1 10379431.2 9553733.3 8596862.4 8698904.5 9073389.1 7685099.4 12969100.7 7182305.4 9569746.6 20790660.6 7588926.5 9251991.1 9966674.9 11889419.9 33416828.3 34582411.2 46519651.1 50191383.7 32679330.2 33077327.2 10607948.5 9876365.9 9728353.4 8019723.4 11532059.2 8912006.9 9058543.7 8527862.8 11908257.8 9622147.8 9018344.1 7920090.3 10280321 10498722.1 8921531.5 10777231.2 9019527.9 7823978.2 10668247.1 9343379.4 40635268.4 10261079.2 9797538.6 8104568.1 10766392.9 8521495.3 10211884.6 10560825.6 11967129.4 9311961.2 11120479.7 11419841.5 7809476.4 9790681.4 3364035.6 9494410.7 8561147.3 8889407.5 8699488.1 9537489.1 10054848.5 10045548 7554346.5 33622749.1 34935443.3 47090156.9 45231459.4 36571122.5 35762202.1 12108367.1 8858539.4 5541074.5 8418111.7 8802392.4 8958402.3 15161015 8488666.7 8458895.3 10072058.6 10179483.8 8352956.4 10766242.7 5712119.5 7691615.2 9286351.2 9038844.2 8237053.1 7953695.9 9003409.4 9462880.4 37066547 35678951.4 7434411.6 9169778.6 8947129.7 7534544.4 9337738.8 7669471.5 9954489.8 7841313.7 8884843.5 9989343.8 9645585 9284165.6 9356629.4 8515506 8514703.3 9085525.2 8352154.3 8914074.3 11654944.3 9510690.2 9384122.9 35766410.8 23306607.6 49702536.7 42180866.3 34796786.4 30770219 8590123.4 7524552.4 8982347.2 6150298.1 8225778 8228067.9 8448931.1 7586811.9 8493255.1 10554079.9 13543970.5 8007685.4 8442868 6560659.6 6967425.6 8641295.9 11555254.1 9415237.4 9203808.2 8212101.4 34826970.2 30310368.2 8803836.5 9439998.4 8828966.5 8152401.1 9267886.5 9514702.7 9369630.5 21002051.7 8821583.8 9520629.9 3275142 8174857.7 9722947.6 9270224.5 9046514.1 9697254.8 7963396.1 8950167.3 8296725.5 35705090.6 33704356.8 51741334.3 7691633 118.9308_25.7 C01485 Chloric acid;Chlorate M+Cl Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 118.9308 25.7 4 118.9328_167.6 0 0 0 423800.8 0 0 470795.3 406403.4 255660.1 0 250924.4 613220.4 0 0 402880 400031.8 679473.9 424817.2 294717.2 378131.1 330434.7 296490.5 273571.5 0 0 0 0 225930.5 226475.3 0 289015.6 0 418052.4 517590.5 0 306372 0 472058.5 238134.9 0 338015.2 281122.8 318545.3 272335.7 422798.1 361406.7 405527.1 317691.6 0 0 0 257509.6 0 0 168281.6 280043.6 0 270623 0 160492.3 316237 225912.8 0 143371 331117.4 249411.2 238037.3 157733.6 262195 184802.5 231977.6 0 0 248835.6 0 0 523850 0 479060.8 497052.5 551217.7 440426.5 0 452363 456733.2 477805.3 373128.3 546125.7 436808.5 520251.9 0 414758 507362 0 375299.6 429885 582609.6 397614.9 494177.4 467649.6 304501.2 0 370292.9 310690.9 464832.1 414955.9 267642.3 346113.4 365157.7 309898.9 234947.9 344840 399537.5 372395.1 372867.4 206262 352394.8 315205.9 381654.5 309699.8 107126.4 362313.5 319476.2 261145.5 494194.4 411187.8 336269.3 322361.5 364128.5 398408.5 364511 401979 362866 410311 319283.4 0 481727.5 506359.6 395515.9 445255.2 423547.6 423887.2 307706.6 308278.4 513187.1 506961.5 436867 770065.5 1022936.2 414351.1 455186.3 206836.7 415894.9 425634.1 628784.9 440639 321715.5 242158.9 231925.5 106836.6 0 376136.1 362441.4 364615.1 428208.6 481463.7 554458 512236.2 370783.6 331897.1 425973.2 378275.6 408236.7 179647.1 331416.4 432582.8 0 522331.4 203625.9 452105.4 373549.9 257091.4 434784.6 482009 340342.9 596913.4 305068.9 472986.4 417201.8 426637.7 136418.9 435541.5 441303.4 482542.5 426620.2 385255.5 447916 730781.9 484184.5 547414.2 441146.9 571738.8 748217.2 507241.2 468171.4 300588.7 303775.1 330911.1 466719.8 524875.2 301129.4 499318.5 283529.6 113517.6 440356.9 220434.9 528116.4 448044.8 391738.9 395544 553783.5 552557.8 0 322677.7 422960.1 613117 181965.8 544818.1 340306.8 393600.1 328025 289697.1 247783 359366.8 163257.2 387262.9 400237.4 115382.1 301443 357719.8 548991.1 319452 323309 108974.9 217484.8 538126 419918.6 118.9328_167.6 - - - - - 118.9328 167.6 4 118.9421_138 1685280.3 946076.5 637559 655256.4 0 835266.7 2186643 816153.1 0 0 1095931.8 1129551.7 0 0 0 0 0 0 0 0 0 0 0 0 0 109406.4 590104.1 1356174.3 0 889453.2 0 0 1829641.1 0 0 1913956.7 0 0 1749392.1 852313.3 458080.2 841963.1 643203.7 0 1490247.9 1909766.4 0 1600307.6 452132.6 381925.2 680256.8 1102682.5 946132.9 999904.7 1481241.4 0 0 0 0 0 0 0 56950.2 0 0 0 0 0 0 0 0 0 0 0 1233639.7 927597.2 1558652.5 0 0 0 0 0 0 0 1781901.5 0 0 0 0 337555.4 601985.5 2144214.4 0 0 0 0 0 882379.7 482642.2 856761.4 1060444.2 858449.5 860157.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187550.5 1146229.9 0 0 0 1094947.4 0 0 0 0 0 583157.8 133058.7 2095191.4 0 837737.1 0 0 0 0 0 0 0 0 1499794.7 1194898.9 1403013.9 1016997.7 1095962.8 767594.8 1059349.6 581657.1 1152219.1 468030.8 0 572433.1 1408847.4 0 1439378.4 0 0 0 1101685.5 3357202.9 0 0 1094808.9 0 0 1107942.9 0 1187426.3 764402.8 819442 550317.7 0 0 0 0 1325541.8 605726.6 431866.6 535827.3 1391044 0 0 0 0 0 581682.7 1913763.6 0 0 0 1002350.9 568519.3 532200.2 926367.4 902134.3 603462.3 587536.2 0 0 0 0 2302338.5 0 1366210.8 0 0 0 0 0 0 0 0 0 0 0 0 961318.9 848603.6 0 0 0 0 0 0 0 0 0 0 817472.3 0 0 0 2537693.9 0 0 493892 513394.1 769082.5 845918.8 583222.6 0 118.9421_138 - - - - - 118.9421 138 4 118.9518_157.1 4870656.5 4176903.9 4014082.1 3883985.6 2379953.2 4880994.6 5116180.3 7220635.1 4570657.5 4533978 302551.8 2678282.2 5476815 7616261.8 4120102.5 5223752.1 4975844.8 4966357.6 212979.2 2533379.1 4646886.4 293.7 7532157.5 250870.6 2564057.5 3599728.9 3384667.2 6571224.5 5084547.7 6871622.5 7492996.9 5307118.2 1988513.1 5006379.3 471611.7 4595930.9 181173 2950239.2 5235747 4477665.3 6602403.5 2762691.8 7729881.9 344808.8 4521729.5 6966749.2 2800938.4 223689.8 4603873.5 4462573.2 4634440.5 2701876.2 2863636.4 2863166.3 5683933.6 4036491.1 3951665 3492261.5 4306562.4 2063874.4 3938628.3 5745980.6 3579716.1 795199.3 2010454.1 2762354.3 2345282 6055265.6 3846046.8 6011749.4 3992929 3573110.8 3731469.8 3687195.6 3337895.9 2849772.6 5583607.9 3646167.1 3515392.8 7854940.4 15048638.5 3763770.4 3501840.7 5572225.8 5196792.9 3483435 5026306.2 7363376.9 2239719.1 5306576.4 5705776.6 8678072.6 133233 3662471 3283489.5 2757036.8 3327673 4434756.4 2797441.5 2506983.2 4212943.7 3326736 3626270.7 4926575.3 4810090.1 7463680.1 1843358 4411373.3 5128629 2795476.5 95855.6 4910672.9 7789840.8 5421662.7 0 7428562.1 4803557.8 3350377.7 5719481.2 5279908.7 2827308.3 3976185.1 163667.4 4385765 3467925.6 5263533.2 6516718.5 5003843.8 4613962 2668060.1 5196473.2 77501.4 4665755.3 7651619.1 4303370.3 0 4817389.5 2562226.4 2871375.4 4860069.8 155592.4 59965.2 4996893.3 4454468.9 2512932 92768.9 4830989.5 4654837 8700786 4827213.9 4752736.5 3820590.8 2250234.3 4657201.3 1423298 2827615.8 3132813.7 4876988.8 5172721.2 2661713.9 4429957.2 4637595.9 2823121.6 2706350.6 6617854.7 13355928 2742404.4 7256890.4 4671166.5 2522514.7 5241582.7 2753807.3 5074257 4848724 4333536.6 1343007.6 4571906.6 6893932.1 4710329.6 1298994.6 2699643.7 6939285.2 5078944.6 2933189.5 416267.8 681202.9 2927250.7 428811.6 7332830.9 2780253.8 7140538.7 4844886.1 2813789.4 4951934.6 2472064.2 2872183.3 4712302 3812744.4 4654548.6 3860358.4 3565442.6 3237537.6 930828.2 2496178.7 4047991.2 2331965.4 3968894.5 10054486.2 2588478.3 4924682.1 7065847.6 3938179.1 3729659.7 2791030.6 3689036.8 1072815.3 7693539 4206431.1 4235749.5 4309962.6 2452385.2 5658601.7 5904913.5 3584446.7 10289644.3 2502101 9393439.6 5355145.7 1002641.1 3643955.3 4007197.5 1396586.3 2477753.2 4040933 8414003.6 834194.4 4114436.5 4091419 5507103.4 5631702.3 5869173.2 811505.9 3964033 3458351.6 3483567 4155537.2 917059.3 118.9518_157.1 C12603 Sodium bicarbonate;Sodium hydrogencarbonate M+Cl Unique NA 118.9518 157.1 4 118.9695_134.3 314866 264137.5 340576.2 359905.3 353208.7 358751.8 505229.1 460188.6 258613.8 135402.1 643525.4 156596.8 502066.3 306476.6 461068.4 399455.5 485695 377008.3 119385.2 360827.2 741957.8 602046.3 409301.2 340917.5 543571.4 285279.4 159818.6 257417.4 435775.3 674306.7 785713.3 451869 483914.7 420768.7 497996.5 459562.9 357997.9 425760.5 511961.9 587022.7 284746.2 328211.6 382188.2 338772 457366.7 432694.7 372129.6 208094.1 438753.6 364723.3 417985.2 272198.1 362519.5 189052.1 684085.5 320769.6 211234.4 262193.8 316113.3 491491.6 310648.9 472031.8 576881.3 477623 454788.8 468463 423553.4 364405.7 700101.1 474444.1 690987.3 242795.4 445830.5 388787.3 170542.9 183740.4 304600.7 481716.1 357766.2 518007.5 534299.2 556824.2 645091.2 206591.2 682405.4 432076.8 291774.2 434753.2 416250.9 532746.3 624006.6 307549.9 327889.7 438808.9 366505.8 418134.8 397423.7 306931.5 304173.7 146975.9 247609.4 380352.4 280152.7 334377.3 520860.3 466354.8 474383.5 446851 577346.6 359448.8 457594.8 304001.8 450749.8 478446.8 431328.7 308659.2 262535.6 779523.3 549839 301533.9 354559.2 276546.7 416135.2 252303 306971.4 317275.9 295746 383711.6 584010.1 312588.5 593995.9 440173.9 712219.5 306353 522349.1 932892.4 359645.6 233020.7 351401.7 330143.2 451932.5 332009.3 371375.2 452335.2 674135.7 411601.4 312667.3 336789.6 219926.1 196573 311568.4 441964.4 333186.9 499446 477514.7 651539 381725.1 466407.2 412556.7 404549.9 570622.8 432555.1 240965.8 393477.5 522395.3 828982.9 356190.5 450471 276415.3 322470.3 324634.8 309092 455301.4 347868.8 122387.3 275868.7 308349.4 376788.3 587547 343668.5 474830.6 289926 414125.9 508262.8 452542.4 285411.6 505522 206365 452737.6 759290.5 274565.6 307165.4 327873.3 451815.9 684140.1 517665.9 301024.4 163344.4 438915.8 266274.6 207917.7 233027.8 405094.2 411817 222377.8 478673.6 310210.9 353857.5 302666.5 331203.5 460115.8 523175.4 593087.7 486106.8 583760.9 423254.8 464009.1 507612.5 291227.4 447449.8 373729.2 275840.6 343865.8 339583.8 485285.5 161183.3 424235.8 852150.6 611466.2 326229.6 433708.5 308241 430167.8 325450.7 401676.2 584681.4 411178.2 237718.7 573630.2 802518.9 697221.2 374486.2 352689.2 250947.8 286039.4 388559.3 245696.3 118.9695_134.3 - - - - - 118.9695 134.3 4 118.9986_18.3 1463766.6 369958.3 280977.8 321228.2 379010.3 283354.8 283442 321224.3 451783.4 360259.3 398721.9 295300.3 413798.2 376689.3 343710.8 375438.5 302710.5 387568.4 438722.4 313788.6 260371.3 498194.4 338819.7 416809.3 298886.8 269179.3 2439242.6 353101 367403.9 326582 358078.4 322575 429306.7 468125.1 312168.4 434597.8 382551.8 264144 387002.8 399427.7 387408.6 409403 387341.9 253989.3 283361.6 296676.5 472068.4 445925.8 245255.8 190141.8 378432 414348.3 516878.2 522423.5 621803.2 304571.7 238870.6 336352 542631.6 424503 402521.5 460771.5 539305.3 438288.6 547581.6 488151.6 386845.2 462513.7 432586.2 357817.7 440799.1 395555.9 343914.8 380788 428598.5 408386.6 285353.4 325480 144992.6 360541.1 2557032.8 285046.8 213456.9 307426.7 169986.1 209267.7 191484.9 216957.3 140644.4 305501.9 219353.3 1229673.4 275716.4 165214 408182.2 266175.8 240470.7 308090.9 258427.6 249672.5 0 0 1492585.2 926064.4 0 0 0 624710 4157 0 511026.3 0 0 45303.7 2141970.8 0 1083671.3 352483.6 4023.9 6290.1 10274.2 494069.3 19263.1 0 163739.3 659011.1 0 218480.4 1284824.9 12699.6 295742.5 1996483.6 7242.3 0 6422.2 1758682.2 0 8742.7 10616.3 184287 0 1392915.8 316.1 249264.5 0 1955530.2 300192.3 1801150.7 1681397.9 0 0 0 608393.6 54856.1 0 572774.5 0 0 0 0 0 0 113479.3 0 654737.3 0 0 0 1397671.7 0 343712.7 0 793270.6 1715843.3 2041666.5 0 1459831.5 1171959.3 0 0 2156653.5 0 131192.6 0 0 0 637810 0 595816.9 825901.6 0 1380235.1 988038.5 989805.5 286549.5 1454165.1 1592483.8 369860.7 0 554653.2 38289 45760.9 18199.6 42063.6 373495.7 34906.1 14715.4 34486.5 31645.4 1522045.2 400071.6 385991.9 0 12642.1 753876.6 13121.5 281090.8 1072507.7 22278.7 430442.9 480869.5 285986.1 38443.8 735802.1 371340.3 716008.1 3534312.6 874772.9 303675.8 373330.3 1237611.1 22621.1 13340.4 258619.1 158416.5 11489.3 31584.8 35346.2 1457750.5 40598.7 148233.1 11908.1 0 12399.7 2573656.6 21522.5 418672.3 118.9986_18.3 C01871;C02287;C08383 14-Dithiane;Hydroxymalonate;Tartronic acid;Hydroxymalonic acid;2-Hydroxymalonate;2-Hydroxymalonic acid;2-Tartronic acid;Methyl allyl disulfide;Allyl methyl disulfide M-H;M-H;M-H Multiple InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N;InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N;InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N 118.9986 18.3 3;3;3 119.0113_293 4405900.5 825007.7 1111356.3 889955.5 981477.7 582700.6 406541.6 744760.3 552103.5 668955.1 598116.4 351475.6 917380.3 422205.2 616944.9 684422.6 700913.5 503582.6 612753.1 653800.9 609815.5 545873.4 328485.8 695320.5 499871.8 412592.6 644300.5 507202.2 562032.1 662083.8 611369.2 509517.9 747954 537205.7 354631.1 444769.4 666027.6 548572.8 422733.1 579917 342336 333019.6 450813.9 789281 453870.1 345475.6 530856.2 282734.4 562288.7 488953.3 368647.8 328187.6 1984679.3 1787263.1 237209.7 786957.5 256943.2 1195229.8 954969.2 1264893.2 1077567.2 855134.4 224928.2 344190.7 1279771 932116.9 710398.3 565780.3 180223.3 312324.9 983825.6 748313.4 333815 1001038.4 726984.7 576811.6 953626.5 268406.5 1109458 51303.3 351535.4 248920.7 655862.5 222480.4 551240.1 748246.5 1175391 293948.3 251271.3 438004.6 253964.8 36123.8 151998.2 122985.9 199523.5 28702.8 117692.7 157248.8 285742.2 541496.2 1274465.2 841794.1 428920.2 437244.5 423391.3 382911.7 381705.2 476584.6 1036424.4 653167.2 822175.1 290217.6 372488.3 502942.8 219758.8 934622.3 380794.3 397061.2 1268825.9 458627.5 423798 307678 540768 493390 442224.2 489152.1 1114793.9 850321 304086.8 443749.9 210685 382996.2 794423 313274.7 241702.4 344864.1 302616 2218870.1 384165.4 339472.3 353011.7 389043.1 629309.9 581428.1 395109.8 368270.2 358665.5 612316 504285.6 689599.3 469797 521842.7 389200 369724.3 615041.1 465374.3 451887.1 304172.2 429745.3 394867 437116 373222.1 328270.4 349516.1 651175.5 0 296891.8 380976.9 504763.7 1150606.4 281393.3 745426.2 377697.4 801004 243939.6 682348.4 212209.5 689434.3 284456.8 2383497.7 761284.9 2331420.2 210665.9 0 583999.2 551011.1 271998.1 599940.8 947352.5 306730.2 408229.5 658401.2 763456 394296.9 339027.9 1317703.7 450064.5 424562.3 1227268.3 181122.7 656276.3 1519549.4 67640.9 202940.9 613951.4 571720.9 1951823.8 491886.7 511445.9 618784.3 203157.4 455231.1 427247.7 0 991631 202287.7 357464.2 584856.7 399392.1 1051765.9 1042680.1 417840 432548.3 493899.8 415256.5 841967 428400.1 132761.7 581471 1960979.6 360298.2 190311.3 2035603.8 656250.6 697113.8 354968.7 45265.8 305873.6 366698.4 596075.8 437922.7 1361701.4 342844.6 573317.1 619290.5 315174 430938.6 119.0113_293 - - - - - 119.0113 293 4 119.0349_196.8 504070409.5 379338573.7 0 0 0 0 354030484.2 0 127021297.1 249936147.6 0 0 0 0 0 0 0 0 0 0 217302573.9 0 369228165.2 0 203764200.3 0 0 0 0 0 0 0 0 282017987.6 137425319 0 0 124667489.7 349357532.4 128420205.5 352834387.1 238838744.2 288380884 0 273350050.8 0 0 0 0 0 0 401433120.8 0 0 0 127033656.3 117562422.9 0 0 0 0 0 415227536.4 414786832.1 0 0 430234180.5 0 157863387.5 265698951.8 346244808.5 287294028.5 247965383.9 278994774.6 0 0 375340498.9 275016680.3 134506453.4 242785826.6 165106502 0 195056598.1 240180671 191122893.1 364269002 0 374981060.6 265938064.8 0 352561596.4 361047351.2 352911615.5 317671358.1 0 167803392.6 222460233.2 149988462 0 0 0 0 0 156467998.7 91366737.7 325757924.1 250970160.3 264864640.5 258852264.9 70143031.7 365664035.5 291168028.9 301200897.6 301884724.7 249405892.2 374196537.4 236453881 117798375.2 271086212.6 254254935 394666394.4 27763572.6 280787682.6 0 90571695 282833111.6 0 338068047.9 250953178.4 259106905 381274651.8 222053282 247902453.9 318339517.3 341079873.4 296476973.8 183029259.8 479732029.1 285862215.4 276638936 335038320.7 235572174.4 397377806.2 392255374.3 332398947.5 260156457.2 0 235281887.6 0 287641121.1 0 0 312920582.5 186963492.1 62348301.5 264200327.5 252070072.1 256779178 163312498.1 0 256270597.5 323543243.5 81463737.7 206063192.4 186162387.9 188592369.4 131114342.6 36631032.3 0 329221225.6 319481239.3 365681708.8 293069566.1 321030588.1 360899642.2 357321742.3 326206562.3 226598986.8 224744377.9 307999419.8 377585806.1 344932936.9 410396120.3 210083411.5 207391139.9 362244182.9 356089327.3 392879676 264446363.6 126657439.5 383849725.2 411879443.2 341617634.7 333475858.4 250699073.6 377430360.1 172788212.8 285184401.4 424768775.9 343877358.2 329563112.7 350462694.8 164766818.4 250399696.6 365720846.8 311917333 315373834 228873650.1 363049956.5 409214379.4 79356605.3 262797815.7 314405520.6 151412885.5 327194189.3 136749042.5 102437893.5 147724823.4 385902814.1 0 112514724.6 287512778.3 389418830.7 394594303.7 0 0 150157552.8 316953256.3 204987162.4 319203571.3 133629225.7 293038551.4 262517791.6 321376640 382743301.8 365974148.3 339149496.9 244930491.6 308885308.1 344788350.8 386973021.8 174878108 82496814 0 383206252.6 352804549.1 283672558.5 119.0349_196.8 C01796;C02022;C02045;C06463 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose M-H;M-H;M-H;M-H Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA 119.0349 196.8 3;3;3;3 119.035_23.8 13115405.7 9012442.4 12331825 12732816.3 13732227.4 13771318 12077154.3 11968321.8 13844514.7 16633292.1 10144898.5 12377596.2 26829881.6 9407887.2 17799127.3 9793873.4 12240739.9 13365936.6 16853145.4 13669530 16748706.8 18470656.4 9932714.8 13486643.7 17199009.5 12305646.5 11848877.7 25030934.5 12096979.6 9588618.9 8050467.8 12971218.1 16477090.5 13545008.8 5561604.9 5364060 12583755.9 11641417.1 10811833.7 28511528.9 21891477.2 23373277.4 15058231.3 3719954.9 17649107.9 10891510.1 12783421.1 10629184.6 9387080.4 12342496.7 8224720.2 10863029 14220928.5 9086851.3 7942923.2 7388379.6 12652073.8 31156631.6 17528400.8 17424624 9975343.2 19584969.5 19959570.6 14330122.8 13171016.4 12885464.8 9731618.8 18988909.2 17856972 19413757 15689524.6 10038359.8 21405703.3 9635162.3 8308378 9074500.6 10955312.4 25367923.3 14337055.2 10205118.3 9453800 20364178.7 10946363.5 18487775 16862140.8 9751369.5 10073789.9 13286329.1 7946604.5 11195533.5 15032448.2 7573219.8 8701574.9 12236634.5 12774393.4 15609915.1 10997897.2 6852490.9 13325437 6856123.2 5340150 10397768.8 7528199.7 18030244.4 7335533.4 14244415.3 14387787.6 12815045.1 9241395 18863247.7 22467436.4 13877167.7 20239439.6 11487954.2 14315979.8 14442922.7 10043373.4 18383547.7 16971136.9 10237724.7 15634536.4 12680747.6 8495315 8278580.6 10715407.7 8884544.9 9694552.8 16433940.4 22242669 21254074.8 16907864.2 7956918.3 8350060.6 10992240.1 7604953.5 19849191.8 21362689.7 5109821.9 16257799.3 13966878.7 20641330.9 9242462.5 16880314.1 12094585.8 13282421.2 21880551.9 16372221 10612638.2 7563093.8 11925191.5 8466691.9 9599156.8 17354085.5 12261045.1 10805902.4 12358269.5 9627615.3 16851305.9 8926725.7 10000250.9 14137309.6 12592994.2 12991767.7 14643028.1 8151741.3 11396210.3 9263247.3 7920973.6 12236532 17003511.3 17544733.3 6783233.9 20115602.2 20643151.5 12455616.5 13799415.1 12456518.5 14619061.4 12847513 9174075.3 11540652.1 10323115.6 10498701.6 9231078.5 16945898.6 13907701.9 19363199.5 16850933.1 32083542 13338286.2 10349707.9 11748574.1 21591142.4 27117898 11415430.1 14491624.4 15655044.7 4251857.5 9930753 12882685 8031697.5 13261779 8288161.4 19575929.5 19182182.7 10889403.5 18362422.7 22332211.8 14135848.7 9763942.3 11452307.4 15598695.7 15500735.4 14252948.5 10020738.3 19157639.2 10396597.7 28384270.8 7859781.4 8690196.8 8214326.2 9178927.7 10607514.4 10836263.3 11819074.4 9398864.5 14604589 21373744.4 23634417.7 15653318.6 17497512.4 18390072.9 13334485.1 17006721.3 2049252.2 14280776.9 17356971.2 16107761.1 8616774.9 12589259.8 6354660.2 6508478.4 11772138.9 13932298.7 13765402.3 10554533.6 12025762 119.035_23.8 C01796;C02022;C02045;C06463 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose M-H;M-H;M-H;M-H Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA 119.035 23.8 3;3;3;3 119.0462_167.6 1259162 352028.4 650863.7 503821.6 625616 650619.8 679575.7 349584.5 492789.3 217421.1 624554.6 429094.9 234757.8 538034.7 516813.3 423570.1 210609.1 437138.2 586355.5 720326.7 618716 632465.1 405343.9 471855.8 596169.5 305350.7 360410.5 609535.9 581497.1 868549.1 421215.8 899801.5 357341.9 816891 895145.6 618194.7 493530.3 722304 673077.2 395549.8 719060.1 523356.2 439362.8 273026.2 528507 957216.7 287108.8 787890.4 323680.4 353921.5 480817.7 223929.2 210253.3 637130 555037.9 540708.7 609259.7 923558.8 655446.2 737596.6 861563 1039106.3 647436.3 1070910.8 429295.5 418467 891392.3 774200.5 775437.4 494411.5 546420.4 542976.8 771310 400145.3 401485.4 339465.1 507648.1 783839 339053 528634.3 218209.7 547394.6 583064.9 169607.3 606968.5 427218.9 560404.8 452339.9 600544.9 590631.6 667719.2 478841.6 249073.3 407283.5 756019.6 219019.3 434578 505654 411832.7 407531.4 463098.5 270037 380055.9 692461.4 947888.1 889789.8 579393.3 627045.1 436131.7 556531.3 341711.1 711764.5 450814.8 281261.6 490556.4 523710.4 626092.4 198755 551754.8 930660.3 536834.1 465957 575947.1 498623.4 872916 552783.6 521195.2 362207.3 485042.8 315120.8 681198.2 166590 321084.1 655758.8 488542.2 880379.1 605224.9 1170126.5 403636 407242.6 507447.6 676931.7 631637.1 713353 628082.5 633304 554138 222054.5 281662.9 193159.7 24448.8 57402.2 408818.9 405983.7 226703.4 582258.5 311616.3 431364.7 223294 443910.8 739871.3 648181 432552.5 589102.7 544001.9 570830.9 948504.6 851665.4 637368.7 505009.2 729910.6 586630.8 737415 414318.3 690967.8 607388.2 585791 511396.1 834945.1 523937.8 598561.8 892409.6 501661.9 592452 503653.5 838731.8 678110.6 409902 304226.5 596476.4 774894.7 915927.1 433056.7 700680.9 683524.9 1022714.3 372044.3 633083.9 561943 219572.2 301809.6 406063.9 608178.2 752085.3 640633.5 580146.4 831814.6 196812.1 557656.2 789194.9 572349.2 700929.9 746743.2 474430.7 852922.3 665403.2 746845.6 667280 559925.6 795417.3 706984.6 827762.7 381210 563716 900577.8 507804.4 754959.6 535503.8 797083.1 609856 802995.4 344795 403256.1 630734.7 825951 761694 65900 372372.7 474994 357452.2 337360.1 817497 636009.3 146747.4 279541.6 149248 573158.9 119.0462_167.6 - - - - - 119.0462 167.6 4 119.0502_36 2110746.1 0 374000 2820641.4 491650.5 0 14196.4 1248207 1885058.9 0 591386.9 0 0 1370001.3 2027986.2 2568901.5 0 4390432 661436.8 0 912333.5 5929564.4 13455.5 4031972.6 2386710.9 2387897.3 3767123 0 2695940.9 1629791.8 0 613122.2 524906.1 2529659.9 7199731 2172754.9 5424424.2 1821873 0 0 1523106.5 1900355.1 5341685.7 0 2890831.8 0 0 0 1951181.1 0 7373755.1 0 0 182747.6 458903.9 1535037.1 0 0 0 2341037.1 0 0 3498520.6 0 0 0 1143686.2 0 0 0 0 1539296.9 4855244.8 2647437.8 3429121.8 222850.1 2851306.1 1766428.2 0 1543450.5 2309317.3 4278499.6 0 0 1216216.9 3732231 1167142.8 0 1840118.5 0 3335733.8 2483374 0 2889287.8 3880856.6 5044262.8 1629456.6 0 1235168.1 7808794.2 3172100.6 1252375.9 0 1433106.4 0 0 0 3429061.8 936368.5 0 4701114.8 1614614.7 1318267.2 0 2651629.4 2722373.3 1684553.4 2156787.5 1604467.8 1414587 0 2595720.3 3418095.8 0 0 0 2717780.7 0 0 0 1332717 7232063.2 2584228.6 3089865.3 1070907.4 1356229.7 0 0 0 0 1758343.5 2127563.7 0 1081284.9 2482100.5 0 4779017.7 4069489.7 7942129.4 3947434 2884032.1 1462503.8 813115.5 0 1765543.5 0 1571016 0 0 3053327 1024210.1 1522355.7 1256011.4 794096.6 0 1828293.2 0 1960188.6 1400447.9 0 483377.3 9097135.9 2089208.7 1822922.9 2327149 0 1024378.2 0 2353152.1 1505807.6 2059221 644412.5 1350878.6 0 0 2061154.9 723214.3 11722480 1665094.6 0 1293964.5 2449676.9 5891146.8 1759610.3 1210621.2 789809.6 3195332.2 2334910.6 4978552 4047870.8 1789559.6 1212355.7 1975978.8 2208386.6 0 1725896.4 1903583.5 0 2223264.5 10740033.8 3213816.5 3110902.8 2374589.9 0 2223250.6 1677391.8 1822499.7 0 1464234.4 0 0 2499523.9 1312725.6 615331.2 1359300.4 0 1282663.9 1884625.7 1464642.2 1795030.1 0 1695392.4 1679084.7 1815713.3 0 2115688.5 0 0 12195379.3 0 2475874.7 1072823.1 0 1014082.3 1636553.3 2100694.3 1304805.4 119.0502_36 C00601;C02083;C05627;C06758;C07113;C07209;C07214;C20782 Phenylacetaldehyde;alpha-Tolualdehyde;Styrene oxide;Styrene-78-oxide;4-Hydroxystyrene;4-Vinylphenol;p-Tolualdehyde;p-Methylbenzaldehyde;4-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;3-Methylbenzaldehyde;m-Tolualdehyde;2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;(S)-2-Phenyloxirane;(S)-Styrene oxide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N;NA;InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N;InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N;InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N;InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N;InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N;NA 119.0502 36 3;3;3;3;3;3;3;3 119.0502_90.4 16604.7 0 0 0 0 0 0 0 0 0 0 0 0 0 4461008.8 3842459.8 0 0 3012046.5 0 0 0 3442734.8 0 1708039.5 0 0 0 2347960.4 0 0 0 0 0 0 2277339.2 0 0 0 0 0 0 0 0 0 0 0 0 6458.9 0 0 0 300687.9 307564.1 0 1168984.3 0 0 0 188299.3 0 0 0 0 0 1953707 0 0 0 0 0 206822.9 0 0 317879.3 320161.6 0 0 0 0 0 0 0 0 188659.6 0 0 0 0 0 0 188613.7 0 0 0 0 0 290998.5 295805.3 8742984.4 8294707.4 134014.6 123473.8 0 0 0 0 0 0 0 0 0 0 0 1696535.9 1660666.4 0 0 0 0 2617628.1 0 0 97863 0 0 0 0 0 0 0 0 0 20752.7 0 0 0 0 0 0 0 1087502.1 0 0 0 0 137334 134409.6 0 0 434391.9 367173.9 0 0 801398.9 0 0 0 0 0 0 0 1337963.1 0 0 0 0 0 0 0 0 319119.7 245075.9 428453.3 405582 0 0 0 0 0 0 244986.9 267302.1 0 0 0 396290.7 0 3617299.9 0 0 0 0 0 416504.2 0 471304.4 482550.4 6701956.2 0 182425.9 204477.3 0 142518.2 0 0 0 0 0 5771147.8 262684.6 188303 0 2619471.1 1186325.1 0 0 0 103053.6 0 0 102871.6 224662.5 232164.2 103317.1 0 789442.8 991708.7 102761 0 0 0 0 0 0 0 0 0 8502003.4 0 0 206077.9 0 291980.6 210160.8 0 266328.1 119.0502_90.4 C00601;C02083;C05627;C06758;C07113;C07209;C07214;C20782 Phenylacetaldehyde;alpha-Tolualdehyde;Styrene oxide;Styrene-78-oxide;4-Hydroxystyrene;4-Vinylphenol;p-Tolualdehyde;p-Methylbenzaldehyde;4-Methylbenzaldehyde;4-Toluylaldehyde;p-Formyltoluene;Acetophenone;1-Phenylethanone;Phenyl methyl ketone;Acetylbenzene;Methyl phenyl ketone;3-Methylbenzaldehyde;m-Tolualdehyde;2-Methylbenzaldehyde;o-Toluic aldehyde;2-Formyltoluene;o-Tolualdehyde;(S)-2-Phenyloxirane;(S)-Styrene oxide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N;NA;InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N;InChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N;InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N;InChIKey=OVWYEQOVUDKZNU-UHFFFAOYSA-N;InChIKey=BTFQKIATRPGRBS-UHFFFAOYSA-N;NA 119.0502 90.4 3;3;3;3;3;3;3;3 119.0587_279.4 6092996.1 1428321.3 1750924.9 712358.1 1415384.7 746371.7 851474.1 688809.4 796344.8 846066.3 1024465.7 1007732.7 1103188 716215.9 967553.3 1315618.8 1149638.9 1074555.2 1014726.5 1058039.4 811121.9 711612.7 680229.8 716081 886554.3 1288152 1078631.5 1012254.9 686779.7 817805.9 984305 610615.4 886097.8 1464252.2 1398607.3 889684.4 805722.2 783918.9 637760.9 1092704.4 707667.2 676081.8 812687.5 681772.9 1031483.2 712097.2 1038114.2 697060.7 634160.8 879697.2 912815.3 1445485.4 1196013.4 491590.3 1503545.5 1093621.8 1074391.3 1814301.7 756284.4 1593381.3 1729108.3 1320698.5 1961784.2 525040.5 1373932.2 1197588.2 1113951.2 724021.4 621121.7 1335350.7 314373 482690.6 1534021.8 638835.2 622194.8 543106.4 807135.1 1264990.2 948260.7 1031012.4 2486355 460777.6 464467.4 805715.2 1260163.1 793576.1 509427.4 339855.4 433584.9 516428.9 553511 1842830.9 751501.5 111159 948048.8 945367.2 173233 1725822.3 447494.7 1648948.3 817180.6 1319982.8 907724.2 596174.9 476831.3 1565622.7 780391.1 469578 703374.5 721721 1434698.5 1046660.7 841460.2 853891.2 508851.8 529595.3 821656.4 665376.3 562450.6 861400 620571.8 677419.1 4075877.7 1272967.2 287592.7 1257605.4 1624048.2 1787796 556970.7 786673.6 529333.6 150386 526600.7 1035430.5 987601.8 1060576.1 1006905.2 2936517.2 271229 771773.3 650798 1575110.1 991513.3 941246 503183.5 461177.8 735615.1 1033267.7 729008.1 328729.5 1027150.7 37990.2 193178 475347.4 1785454.9 1217249 719909.5 532038.6 374402.8 910719.2 813826.1 108448.3 441055.6 1284533.3 541461.6 4430335.3 360655.4 0 807331.6 307834.6 934050.3 516118.3 1401042.2 727440.4 1116100.5 1084013.2 1869410.5 1669390.7 1380982.5 2020014.4 738397.6 1274153.3 1179850 0 1201344.5 1131558.7 383741.5 1588896.5 643048.2 1191548.4 688444.9 560876.1 902536.5 1652619 1236358.3 748144.8 1651728.7 1961497.2 835941.8 719433.1 77708.3 794089.1 802286.2 992533.1 633596.5 1142766.3 2078878.4 127999.6 598862.8 1575419.1 1755306.2 1487388.2 1549244 412031 339709.4 1380572 315173.7 381032 2310924.6 552726.8 2912343.8 1543551.2 1377873.2 1229938.9 1772334.6 0 707017.4 582323.6 658016.5 1842662.1 260288.5 2279932.3 862056.3 1121754.6 393991.6 1879869.9 673753.6 119966.6 302828 1049915.9 104587.1 1193779 1196347.7 0 2044816.3 1148602.2 903816.7 119.0587_279.4 C00086;C19568;C20306 Urea;Carbamide;N-Nitrosomethanamine;Methyldiazohydroxide 2M-H;2M-H;2M-H Multiple InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N;NA;NA 119.0587 279.4 4;4;4 119.0866_53.5 0 0 0 342711 40855.5 343915.4 221859.8 118056.6 227840.6 630116.6 519091.4 79981.1 32261.2 0 103752.3 44348.4 136239.1 80779.8 285452.9 126696.5 631393.8 31491.5 215982.9 131701.9 78477.3 0 0 292289.7 105015.4 409946 134560.1 169196.6 398064 511791.2 434558.6 323150.9 128952.5 71674.5 0 92915.5 138530.4 109489.4 82905.2 124521.6 649024.1 365255.5 99171.5 0 35217.3 0 0 0 1501911.8 0 176246.5 135865.5 234125.1 249159 311058.3 154783.6 191868.7 167295.2 114698 195189.2 209346.3 324646 189307.5 237980.3 289177.7 333022.4 162079.9 147935.8 170259.3 179681.6 201182.2 164508.6 145374.5 199560.7 171664.6 137183.6 308114.1 168877.3 219236.7 128862 219971.3 132544.5 200068.7 174712.8 162991.5 268511.7 178341.3 237089.7 154669.9 179333.1 119005.2 122397.6 171476.4 244735.8 0 305914 622494.3 42565.8 65857.7 218434.1 297756.8 336556.3 156876.8 1034975.9 243042.2 211357.5 90588.1 159363.3 133432.4 119619 218365.1 80259 279877.5 158980.5 0 304578.2 0 173703.6 160922 0 302027.9 151963 234054.1 154172.5 243353.2 182938.2 90247.4 584183.9 456037.4 246167.2 64396.1 455586.9 125847.2 0 245576.4 280778.3 130756.8 157423.2 0 231798.9 225863.7 174556.7 151088.6 85194.6 185581.6 93968.7 484691.7 62256.3 55737.9 283232.2 1077220.9 59721.1 181972.6 199648.7 119040.5 632291.8 113531.6 88255.1 142560.5 312448.3 228215.7 0 516945.9 213641.7 135081.4 163158.5 197901.3 91838.3 233567.5 300071.4 112957.4 263301.6 187002.8 561498.9 222609.4 191698.1 131375.3 0 268997.7 56857.8 239749.6 120776.3 216282.9 133914.5 220268.1 151119.2 33798.9 136392.1 336897.1 231913.7 184309.3 122113.2 116453.3 161181.9 0 57235.4 83706.7 81295 185570.6 155126.4 212144.1 207544.2 194520.2 148773.2 286547.2 1031754.3 134942.5 128354.9 177387.2 75302.8 139682.3 343853.5 340388.4 249709.9 0 211570.4 150230.1 229411.7 82206.9 144518.1 148413.2 173535.9 150074.3 150341.5 89879.1 300186.7 285005.3 0 263468.7 181826.1 0 320800.1 123546.3 97769 921714.4 162886.9 221970.2 109867.7 143745.4 574468.6 100053.4 65191 346640.9 119.0866_53.5 C14396;C14508;C14518;C14522;C14533;C14572 Cumene;Isopropylbenzene;Mesitylene;135-Trimethylbenzene;123-Trimethylbenzene;Hemimellitene;3-Ethyltoluene;1-Methyl-3-ethylbenzene;124-Trimethylbenzene;Pseudocumene;2-Ethyltoluene;o-Methylethylbenzene;1-Ethyl-2-methylbenzene M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N;InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N;InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N;InChIKey=ZLCSFXXPPANWQY-UHFFFAOYSA-N;InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N;InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N 119.0866 53.5 3;3;3;3;3;3 119.947_154.4 1469376.3 626570.1 844993.2 862667.2 1229221.7 932617.6 1476076.6 598586.5 1445861.9 1336739.3 1372721.3 667782.7 1241482.6 1689251.1 1659235.1 1515785 1730038.9 1451280.1 1466540.1 763070.3 1563946.7 1526943.8 1192380.2 1612314.3 1552894.3 700460.6 932476.9 1272712.1 1123380.3 1281617.5 1499156.5 630214.7 1247146.5 1052890 1383052.6 1024907.2 1406580.6 1584053.9 1394999 970948.7 591452.8 924955 952112.3 860349.1 877486.7 970353.4 930896.6 859077.2 515901 564521.2 272790.3 674208.1 536166.2 465356.2 1104013.4 1485604.6 1300035.4 1410487.5 1813123.7 1422525.3 1417850.2 1343391.3 1354354.6 773932.3 1327789.6 1084542.9 1058618.1 1230815.7 1107150.5 1517663.1 1064728.2 965582.4 1238739.9 1554844.4 510764.8 467104.5 1125220.5 1423072.4 1243421.2 1342681.6 975776.1 1319847.5 1508875.2 1095650.4 930194.6 1146194.4 922467.9 1231397.7 1136610.9 1085001.4 1099598.4 771114.4 911857.8 1166998.6 1037634.9 947571.5 768033.2 423221.3 349275 241862 373577.6 511737 270814.1 1304892 1196770.3 1042377.6 1349796.1 1199412.8 1366173.5 1375828.1 1227424.9 1046167.7 1259215.7 1239296.1 1099080.9 1176336.6 1165140.4 1048426.9 962625.4 1340168.8 1190168.9 1193028.8 1170975.1 548502.6 1137094.4 1205234.5 1412992.4 1128391.9 1258793.9 487485.8 1342474.4 1110754.1 1158743.4 1085358.5 1242842 953113.1 1256477.2 685964.9 1241962.2 1556508.2 1176177.6 1127356.4 1060234.5 1060210.4 1395737 1276677.3 449440.4 245808.8 512898.1 289937 588328.6 308815.7 988314.7 929382 1394181.8 1235953.3 803115 885991.2 1265144.8 1096898.4 1234515.5 1028965 1221865.5 1087667.7 700651.1 1321651.4 1031853.5 1116954.8 1009316.6 929070 1382009 1284063.1 1224285.3 599762.4 492374.2 951586.3 1009239.3 1274992.3 1163456.5 1262747.5 1177102.5 1280455.1 1263925.3 1340457.1 1173742.7 1483893.7 1341650.1 1338096.9 1384846.8 872571.7 1275999 1395859.6 1169980.8 1363163.2 1408849.3 1531606.7 221648 669326.5 412242.7 788047.5 816859.8 984819.6 1625907.3 1765909.3 1779180.1 1830076.2 1805374.5 1347444.3 1252014.9 1241176.8 1228209.2 1432881.2 1047807.8 1377384.2 1253651.3 1276065 1135645.3 1327866.7 1196780.4 1144192 857300.7 1336408.6 389189.8 579738.5 1052054 992654.1 899989 973135.1 1077013.5 881052.4 1059092.7 985307.4 1013321.6 948927 736546.1 873637.5 1063271.1 1046688.4 846489.8 897016 830106.2 702110.4 910210.3 425788.4 536226.2 457362.7 858508.4 119.947_154.4 - - - - - 119.947 154.4 4 120.0383_270.4 20308663 5545682.9 2746804.6 4821168.9 2773771.8 2787565.5 3509358.1 4026442.2 4708834.9 4627297.2 4492508.1 2435183.5 3993282.3 2426669.2 3837097.4 3049296 5387447.6 3112201.6 4462765 3365323.8 3203607.1 4429243.6 3072525.5 4270281.6 3369674.8 3728876.6 3348861 3142564.6 3341782.8 5060507.2 4237276.7 3215286 3229283.7 4805528.2 2794109.4 4453909.1 3688052.1 2824127.7 2588768.2 3931079.9 2884771.5 2865344.1 4072460.4 2989416.8 4954711 2684946.7 4924942.5 2668285.2 2644095.7 2315785.2 3228210.6 4836167.9 4478080.6 4834317.2 6389262 3047311.9 10216339.6 7749208.1 4063383.9 4452926.8 2647996.6 8384724 3512962.8 3844442.3 6767113.1 6718965.7 4021230.4 2716425.3 6732082.3 7582996.5 2423268.3 5589217 2617529.9 3332073.3 2172455.3 3732466.5 1174121.7 2446202.7 3752471.2 4861619.5 1749048.4 1646442.7 2503161.4 4162906.8 3189085.5 2046421.9 2561062.3 1416172 1245798.6 4613676.9 2346648.5 1447015.3 2545578.1 1928981.3 278893.3 64914.2 6431241.6 5485141.2 2305488 2347514.6 2990508.5 3047926.4 2788226.1 1746808 2273064.5 4353498.9 5666583.6 3419223.1 2221115.8 4691249.8 2575034.5 3313074.3 2677987.6 2681408.4 3041100.7 3375958.6 2257376.7 2005443.8 4413592 1910820.1 3093269.3 3460549 4716506.6 2207917.1 3280278.1 3144878 6983244.6 2832897.7 3995482.6 2899328.5 3035217 1814724.9 6005456.3 4440305.8 3099987.7 2429280.7 3318644.5 12540245.9 2910493.4 4095602.6 2988261 2829238.1 3697271.1 2486723.4 3469783.9 1962225.1 4121932.2 4095045.5 3212711.4 2090003.3 6594890.7 3825383.2 2409788.9 2302505.9 1778083.1 1527064.6 2127049.1 4815546.8 2653578.2 2677440.9 2431060 2999161.4 3273298.4 24110.1 3253653.9 13013350.6 5040718.8 4801410.8 3589313.7 2717937.1 3748582.4 4152934.4 2603388.7 3853128.4 5349695 3648392.2 3011528.5 3132016.9 4424301.8 3572100.8 2997373.7 2540281.6 3423554.5 3208894.9 2837535.3 2575711.6 4110351.9 3864505.7 3712552.4 3494930.1 4716239.6 4186483.3 5004508.4 4129234.1 3383076.5 3181795.5 3651400.2 12973310.7 3671679.7 3064696.9 5214272.9 1106570.2 6003727.8 3874763.5 4040463.5 5512629.1 4165024.5 3922919.3 4129152.1 3913691.2 3951595.6 4798479 5491256.4 3532639.8 3564209.5 3657927.5 2436297.4 3786392.9 2724716.6 1872326.8 3909827.7 2087717.9 5360501.4 1766497.8 3273111.1 2035031.3 2671812.8 3559058.4 6467254.8 2469923 1556186.1 5933118.4 2623495.5 2437193 14957549.9 1367562.2 2991673.8 5007189.8 1834643.8 3945782 4757242.7 2746973.2 2259914.8 2873768.1 1194326.7 5320720.9 5701946.1 120.0383_270.4 C00214;C19431 Thymidine;Deoxythymidine;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol M-2H;M-2H Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;NA 120.0383 270.4 4;4 120.0384_108.2 3138278.6 999320 626009.1 0 669418.9 795289.3 646421.7 755388.6 766297.2 661358 603549.9 771212.8 758765.2 721524.7 716882.3 771538.2 812746.7 737682.8 789079.7 703246.1 777752.6 774101.4 773596.3 823045.8 821473.4 582335.4 566312.1 846868.4 855706.9 783516.5 829245.5 843842.8 859236.3 919826 841971.6 725933.3 810066.9 835829.6 655671 828205 785061.8 740849.2 733924.1 847991.5 923952.3 740512.8 856392.7 691709.5 568434.6 638804.4 0 504409.3 434925.3 440892.8 1120202.3 785589.7 911684.5 1119061 731119.6 921506.5 1110455.9 1017062.5 711627.4 1196233.5 1231222.3 976728.5 938307.8 1478947.3 603882.6 820020.8 1139680.4 742825 1004776.2 735225.2 303463.5 109093.5 736905.9 1303691.8 249753 705746.1 628822.8 1054676.3 1061516.3 1209994.4 988818.2 598807.6 972361.7 864030 557775.5 987780.3 485049.3 669639.1 874003.8 207959.5 511113.7 999041.8 810030.2 597419.1 535292.5 683454.9 0 407302.5 697559 812926.6 1071739.4 1313851.1 1235616 948142.2 1192488.3 987755.4 898837 711614.1 338208 0 966816.1 1089339.3 1107052.3 165879.2 904111.5 661383.5 839675.8 976527.3 303871.3 764597 359710.4 765532 1143872.9 995215.9 656247.4 719512.5 614259 860448.7 392331.1 786857.3 599502.2 1168318.3 946792.3 929517.3 705564.2 1018229 626612.8 1048712 936432.4 960908.1 713885.9 1033258.5 469454.8 12809.7 338464.6 539494.8 351656.8 181081.8 390599.8 522640.6 688264.6 677160.6 799540.8 593197.7 836149.2 601668.8 770053.1 974070.3 602410.4 878319.3 0 566572.1 1005480.3 1203914.3 863760.8 856203.8 1129443.9 1156951.1 1325370.8 470162.6 121061.4 901368.7 974602.5 1171820.1 1091563.5 931778.6 920164.2 1020107.2 607101.2 808276.2 779382.1 948449.5 993312.6 1059520.4 1174798.3 904002.7 1147781.4 604666.6 1175704.4 1118371.5 583687.4 1093342.2 170404.8 64583.2 1007621.9 0 317006 459841.5 851454.4 0 1084469.4 898417.9 1060138.2 1208934.5 1145379.8 1183088.9 1044206.5 765428.5 0 887921.2 1117830.6 1012976.5 590192.4 757972.3 933621.7 649734.6 779885.1 993010 0 297247.1 986610.9 734269.8 752700.1 1064014.2 1091995.1 859332.8 907096.6 0 871017.7 1031742.4 811870 529194.7 840660.8 579764.1 0 690218.5 842828.9 1296005.4 999016.9 340435.6 0 867003.9 743959 120.0384_108.2 C00214;C19431 Thymidine;Deoxythymidine;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol M-2H;M-2H Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;NA 120.0384 108.2 4;4 120.0774_42.6 2013860.3 0 0 0 742987.6 506894 191923.3 263709.1 2012576.8 108261.8 632109.5 0 186992.8 406478.8 316957.2 482867.6 690633.9 531032.7 392341.6 234273.5 236180.5 804621.6 171472.6 0 74776.7 0 0 0 318218.2 311293.7 550960.8 242917.4 143743.1 677705.2 0 319494.6 0 363013.1 0 355403.8 0 0 270711.9 173957 905474.3 181457.1 488505.1 0 0 0 0 0 0 0 1601246.1 1044728.8 271312.9 277643.4 324004.7 290088.2 828843.1 366496.9 128155.7 656884.9 1963884.3 434862.4 222355.6 324517.5 294401.3 215786.8 290691.5 253358.1 156627.9 1259160.9 0 0 174129.9 431565.9 168531.9 268663.1 0 113586.1 369367.4 108989.7 0 838847.9 604395.7 202291.3 368870.1 502828.3 638519.6 0 734222.8 71469.2 171882.9 265438.7 0 0 0 0 0 0 0 442140.5 0 2325415.5 339371 263281.4 301849.7 284174.5 192790.4 0 374865.6 363634.8 0 199596.2 0 301945.9 194617 0 0 640925.4 0 0 0 543332.5 0 678568.9 0 256900.8 0 0 0 0 0 0 927346.8 0 580294.8 298328 0 239891.8 195325.9 354263.6 0 234454 0 0 0 0 0 0 0 0 0 0 0 0 0 203840.2 0 0 0 657595.2 0 0 183147.1 0 313789.8 0 171892.1 0 893678.2 0 0 0 112799.4 230579.1 1019178.5 1556954.6 189819.2 0 0 0 0 0 1337860.4 0 203306.3 139604.1 0 592302.1 0 299960.3 162674.2 240974.3 0 0 0 0 0 0 0 900530.1 0 0 297867.8 206527.9 489314.2 0 0 0 0 272609 0 327294.4 631913.2 0 205647.7 1076309.5 0 270917.4 0 0 661488.6 1731265.9 0 0 195622.5 0 0 0 80847.9 297346.1 0 287796.3 174577.9 0 0 255078.7 500538.6 0 0 0 0 0 0 120.0774_42.6 C08451;C17716 Falcarinone;(Z)-19-Heptadecadiene-46-diyn-3-one;Dehydrofalcarinol M-2H;M-2H Multiple NA;NA 120.0774 42.6 4;4 120.9278_29.5 3485673.4 15024227.2 11686185.2 12407312.4 4842184.5 4222920.7 4356906 3402943.2 2312703.5 4902725.8 3906292 3791913.9 2160854.4 3253927.3 3563013.5 4551310.6 4930495.9 3673788.7 4544562.3 2107984 3585172.3 3592259.4 3931292.2 127928.6 3720603.5 12413861.8 11890393.2 8686604.5 3922209.3 5589851.8 3030783.2 4932326.7 4733143 3142745.3 3818351.1 3679293.6 3323395.8 5007126 4225582.7 4268845.3 2406581 2540841.1 4568260.9 3975109.5 1750337.4 4093923.8 4208392.9 4619149.8 11808992.4 12625052.7 15176858.6 16199614.7 10732848.2 9665305.1 4152667.2 4723157.1 3689291.1 4650561.4 2029142.1 5343905.9 4923454.2 7215460.6 4323351 4464211.3 3652257.4 3391360.4 3131957.5 5125406 2564743.1 1744236.3 3352811.5 5996871.1 2701245.5 1368297.8 10847127.5 10571332.5 1997620 3458950.3 4403449 3951768.4 3459715.2 2158197.1 3469422.7 4357615.4 4137099.3 4484211.6 5179043.4 1417842.9 4135566.8 6640699.2 4051445.3 3781920.9 8533502.4 1804158.4 2507146.1 2760160.1 4739764 11543540 11237968.6 16570396.3 16136356.1 10142338.8 10917222.2 4837718.6 3067565.3 3545482.6 1846518.4 5022054.3 4883530.6 4718508.6 2931794.4 1767459.1 4465253 4558802.7 4211047 3412592.6 5021576.8 3843184.2 5245727 5601280.3 3593907.8 5405021.8 2613663 12730544.4 3175340.1 2262873.2 5450541.7 5401788.6 3293406.8 3664957.8 3285812.7 4675443.8 5691240.5 3222159.6 4708411.4 4260780 1610948.4 2285928.3 4091865.9 4045674.1 3479936.6 2155710.7 5822332.4 1812817.3 5424364.8 4435374.6 12724737.3 12519603.7 16949655.2 15948561.2 13491464.4 12079964.7 5200812.3 1558949.3 2881988.4 2470419.6 4156644.9 3680647.8 5511407.4 3807062.9 3977713.6 4110175.7 4779824.9 4743557.1 2632939.1 3205754.9 3983284.5 3971278.6 4533214.6 3806650 4335784.4 1773359.6 3083859.4 12848359.9 12768424.8 3672866.1 4418984 3753177.6 2231181.8 3656777.5 4543092.7 4125756.7 2745963.8 3219736 4313439.2 4668689 3782722.6 4998263.5 5560843.8 2991816.2 5061335 4387239.3 1881628.8 3521787.7 4275692.9 4265732.4 11180213.3 7378983.8 16561348.5 15831926.3 11295480.4 11376922 3025251.4 5105818.4 3201503.3 3325245.2 3848840.9 4711648.3 4169154.8 3076591.4 4255562.1 4933989.9 6171024.9 4872841.4 4779193.3 3530291.6 2670365.9 2485077.1 3665279.9 2647306.3 2559721 3801647.4 10157968.7 11261864.9 3883433 4489150.4 5202260.4 4680991.3 3573156.9 4362246.9 951899.3 8587838.2 4078079.8 3652226.6 1526255.4 4196428.9 3470587.4 1326625.4 3352329.8 4639083.6 3881886.2 2077979.5 3244973 12293599.9 11594498.2 16486653 3484144.1 120.9278_29.5 C07294 Methylarsonate;Methylarsonic acid;MAA M-H2O-H Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 120.9278 29.5 4 120.9488_147.3 2117792.1 1390203.6 1134828.1 823328.8 741497.2 1435681.7 1583339.9 2131451.6 2269935.1 1426941.4 1175925.5 2109250 2285156.1 1639251.2 1715476.6 2231096.3 1595361.2 1379612.3 2264198.6 69289.4 737331.9 4096145.3 1540664.1 2292031 1584779.6 1032664.8 1423979.4 4235522.2 1120412.9 3440043.1 1586774.8 1598703 3941878.6 1538212.4 4621494.8 1359303.3 1756053.9 2370689.4 1507548.7 2131186.1 2502833.7 3241599.8 2370352.7 2041673.4 2165364.5 4402720.6 1692102.8 2193410.1 1938136.2 1285823 1235589.1 1204592.1 851265.8 745470.5 1822346.7 1244145.4 3358389.1 2665121.6 2095779.3 1980978.3 1854401.8 1881349.8 3726552.2 1068600.9 3847325.8 2131672.1 1734005.4 1945664.7 1920899.5 2032106.8 1850118.1 3468100.4 1108599.3 5454582.6 747774.3 920067.3 2390461.9 3410601.4 3453795.7 1362597.4 1519870.8 1168515.5 1964527.8 1537314.6 3353148.2 1002827.2 1665239 3567156.8 1359171 1568675.6 2477722 1643117.8 1216654.6 1707129.5 1579088.1 3318492.5 1380154.3 869723 798888.8 2029212.8 1219650.2 1138049.7 1038298.5 3429098.7 1816742.6 1865559.6 1171916.8 2936957.4 3517775.4 1818128.1 1819278 1734027.2 1842275.9 1836425.7 4909515.7 1912095.9 1635142.7 1185562 2997591.6 1919216.8 1447609.7 3341129.8 746703.2 806477.1 3592423.9 923696.1 1099770.6 844974.5 1897503.4 1911073.7 1911536.7 1655462.9 4733294.6 1905232.1 1561704 4232369.5 1704808.3 2597976.7 1434645.6 981357.7 1716599 1618560.4 1838812.8 3365379.9 3226415.7 1770846.1 1070461 1366785.8 1168183.8 1266913.9 2462803.4 896191.4 1368611.7 1331844.9 6037046.1 1583123.3 2086003.4 1949893.4 1921673 1427447.1 1719302 1740258.9 1680620.4 2031572.7 1955848.4 4152623.3 1949112.3 1940152.4 1916241.1 1197491.5 1457756.6 1742593.3 2158259.1 1201367.3 886236.8 3665050.1 892183 1432381.8 1444377.9 4038785.4 1255019.7 3353301.5 1390830.6 1442901.4 1840358.6 1454497.6 1460906.9 3601281.9 4128335.7 1856261.6 1964921.2 1338638.3 1665417.3 2100930.6 1667483.5 2089904.4 1299680.6 2313651.5 1084371.1 999339.8 1043546.9 1180467.4 4051198.1 949161.4 4582526.7 1871420.4 1842792.8 1991103.8 4378875.6 2039212 4097027.7 2053859.7 1953798.5 2054094.6 3757808.8 2845107.5 2211965.8 1849660 1977067.9 1981990.1 2078291.1 1999394.5 419440.5 446255.1 1919337.5 1678802.3 1083952.6 1827067.8 1701954.1 1726253.5 1628954.5 1931577.3 467359 1939426.9 3716754.2 1684176.1 1931235.8 2005181.5 1873210.7 1732411.1 996200.3 3102348.1 1888213 988735.1 2098346 1306634.4 1283082.9 120.9488_147.3 - - - - - 120.9488 147.3 4 121.0051_33.4 0 2549637.4 2158597.3 2539862.4 0 0 0 396970.8 8838.7 42373.2 231350.4 0 1012003.9 514066.7 0 103944.3 0 398445.3 669234.6 0 176389.9 0 214709 417573.1 948033.6 2168120.9 2322932.3 1252321.6 0 0 0 0 187716.6 652233.5 512223.6 410241.7 223630.9 487290.7 0 347227.1 294067.7 0 0 605549 132718 287033.5 0 0 2205356.9 2129418.6 1014488.4 58219.1 2258803.1 2885244.1 71553.4 43569.9 487217.9 66340.3 346665.5 44797.5 347757.9 1289142 142206.5 21446.5 928975.9 54782.8 79516.4 33272 32647.9 55291.6 86648.6 104688.3 90404.2 79630.6 2165607.8 2664124.7 297253.8 120939.9 86327.4 54662.8 1106001.2 503768.4 72538.5 45810.7 465385.7 76107.7 54558.7 393562 74194.7 1047627.8 517123.3 769557.3 98771.9 274805.6 58524.4 64138.6 56363.6 2370987.6 2295480.2 1509748.8 158094.5 1880822.2 2510837.6 292321.7 157133.9 76316 293619.5 447605.3 340965.5 50657.7 60754.5 70281.9 58006.7 623719.7 21896.5 164957.4 338455.6 614841.7 382840 270592 41848.1 130601 58277.3 1738232.2 54750.8 90665.7 171879.3 103427.1 401821.9 657822.6 903580.2 1688863.5 159523 58903 259109.9 677534.6 1210923.1 72835 2970333.7 187181.6 303338.8 79693 198577.3 369814.7 76438.5 59811.8 2840971.1 3158139.4 294419.3 2194740 2752854.7 1683628.2 99193 314561.9 520211.4 76742.4 279857.1 122821.5 124529.9 489017 91657.4 95720 230578 88569.4 501869.6 114439.1 57911.4 81776.6 253274.4 429582.1 801572.5 0 78536.6 2168010.7 1753371.5 377137.7 63015.7 470579 110024.4 84772.6 140577.5 97562.6 67427.4 185359.5 656252.1 315402.6 162871.8 107241.6 303256.9 365387.7 81449.1 346596.1 115027.3 105621.8 97734.7 106349.3 3555535.6 2376222.4 1294428.8 2847032.2 2154451.7 1924484.3 15642.6 25331.8 28360.6 901581.1 227267 394270.9 37437.9 748248.6 113800.4 557403.1 26507.2 442876.8 300108.1 605569.2 29808.2 426304.7 4203.8 69930.3 291562.6 58959.6 2520453.8 2415153.2 59985.3 9478.3 8941.4 185025.2 16873.8 1700127.1 30078.2 0 30776.2 116356.6 65858.4 0 0 113228.2 103953.1 62667.7 0 794255.2 309684.3 1932018.9 1761598.9 835290.5 28543.1 121.0051_33.4 - - - - - 121.0051 33.4 4 121.0295_197.7 59321317.2 47206764.3 36597795 44731201.7 15670255.4 43832876.5 45122533.3 46825840.5 29949800.8 38956961.3 27805328.6 43890897.8 43893825.7 29973798.3 15416468.8 30227635.5 28203513.9 41155115.7 42131135.4 32314695.5 52695974.8 44053318.2 13302763.2 42814526.1 29896951.1 40039116.6 39420740.3 42364434.1 38913356.8 27578896.8 42130389.1 26766764.6 41783107.2 45851936.5 14088635.2 30517542.2 43769969.5 44276469.5 40847669.7 34315372.7 28545532.9 17590482.1 34955097.7 50657579.6 48932094.6 48782339.7 15038838.6 2312085.5 50869644.8 42472288.3 46337302 34695671.3 40375065.8 35297783.1 31885805 31256190 29772642.9 46390121 36274979.6 42470389 41080159.4 30925899.2 18811653.3 40164256.7 38159777.8 16324302.3 18682639.6 28741693.1 17611531.2 48247583.3 47942272.1 21099933 55641577.5 35659319.8 50074704.7 48257573.4 48182206.5 47498450.6 49147015.6 21052622.4 45686907.7 46917130.8 22294319.5 47013913.2 32711784.8 31563901.3 32579428.2 46694357.2 33014783.3 49460309.1 43729835.1 41102162.7 5660274.5 48570982.3 47474308.8 6251959 20647518.8 50323866.9 53709813.6 50421755.3 39106222 53148771.1 58886853.3 54998849.2 39463363.6 52679934.2 56924898.8 30399668.1 49057996.6 17935401.6 18512631.1 41328476.4 22819958.3 37475091.9 21486646.2 28423723.8 27630952.4 32694077.6 29397767.9 39809021.8 28010202.4 32522662.5 29703736.6 41255443.9 53737067.2 23573075.6 40874450.8 30714437.5 38680584.5 45110941.7 27568292.4 50383548.4 46743795 6930190.4 51452797.6 37256880.5 34939218.2 39085784.1 46250682.6 49484471.9 38923948.4 29266722.1 40850835.4 29543710.7 4971601.7 18909696 43809519 50366586.7 42188791.2 14782468.9 43942175.5 51447130.4 48174945.5 41547271.6 48423627.7 28295860.8 50726433 40967245.4 27584633.3 55833665.7 46199394.9 45117883.8 43528042.4 30741173.7 13880579.4 16547782.9 35677713.1 16759294.1 39681387.6 39474486.5 47268969.8 25535820.5 41759699.5 49031714.7 45494642.8 27954899.2 56472371.3 15631894.3 18937548.5 32803956.9 47863426.1 30484628.9 35619102 43512342.1 40393744.5 33907725.3 18960466.4 15244880.9 29047162.8 35455379.6 25709052.6 47855152.7 34199589.9 61944286.6 33592900.9 31101113.2 51938446.6 39547347.2 48319398.5 33726552.6 47199278.8 45534983.4 25363846.2 34501428.1 43328964.2 9866692.4 38153048.5 26140300 34062088 42531650.6 34727710.7 43024071.4 11931018.2 52198075.3 28932755.7 26079977.6 58287122.1 49174736.4 46749847.6 45288551.6 59234598.9 36736893.3 48717713.2 47636615.9 19298030.3 29509912.5 27146838.7 43084659.3 34923650.7 45516510.6 27039766.3 35243182.7 40187262.1 24285465.9 21908281.5 29751847.5 17459775.1 49740394.4 49287074.7 40499643.4 12964498.2 36882969.2 39428865.3 62179659.3 52726016.6 33003453.9 41464997.1 121.0295_197.7 - - - - - 121.0295 197.7 4 121.0295_43.4 14697868.3 72019313.6 245161906.9 251941769.8 12921420.6 1305535.6 15597200.3 13161747.7 6844033.5 636874.3 22852385.2 8325162.5 27451396.3 3741471.2 6342447.7 18918173.3 12220619.3 17538614.8 79609286.4 4567259.9 31347224.1 8911204.3 13608938.8 56074557.5 22609444.7 283696079.3 277958248.9 127126976.2 1257396.2 7690922.3 11856376.4 1471971.6 9279942.7 76905137.4 6927085.4 27316691.4 43796410.7 58070881.9 18296708.3 15626899 40523004.9 361446.1 3384593.7 18164519.5 21300983.5 15846156.4 13701084.9 1566901 260032839.3 248893739.6 74055395.4 72652886.1 285532491.5 272274419.7 2702992.1 3103137.9 16707402.1 9325151.5 44181388.3 16587961.1 42594817.7 37184993.7 10856858.6 15870265.9 38312757.2 5077698.9 2741133.1 15473370 15353902.7 12230720.9 12816635 33868609.3 26076967.6 10356722.4 272547260.1 287438962.5 24985522 27925102.5 18077584 2862871 56868739.2 39794586.3 10091560.4 24914908.7 17692015.6 11745702 6627252.7 16394515.1 2934614.5 23799717.5 41520235.2 33435977.5 6175193.1 20577407.7 9662594.6 15893177.3 8748705.7 238518232 236650607.4 70788238.9 54858615 231487914 214591648.6 23470809.7 11054574.5 13505991.8 23322860.6 22108462.5 38097712.6 9046177.7 10890402.4 10222972.9 2832970.4 23103936.9 13874786.3 14781515.1 28044483.6 28487364.1 45878613.6 21951569.6 6497257 27286838.2 8218441.5 234538179.3 14540360.7 3942662.4 24214399.9 19159802.7 20741024.4 20642808 24156830.5 165908108.1 18346153.7 6208941.7 17769692.8 33204951 25703646.5 18296117.1 255339569.7 27148973.4 10451890.9 2790065.6 16869956.2 15153700.1 3422525.5 16096426.2 300013136.3 330477477.4 84510382 65487316.7 270019747.3 177630243.9 12474970.8 20217293.9 47327077.7 13795045.9 36368373 24649150 23693435.4 31024967.2 6097213.9 7639053.5 18275093 12784744.7 34264082.6 11452198.9 16097866.3 8905365.5 35537220.4 52954390.8 28594969.2 18877344.4 10383845.9 276526584.4 204944217.8 28057087 11633337.9 56317989.8 5664212 6123396.4 22982576.7 9841795.5 20142601.2 16840476.9 33557564.7 41618205.4 26213212.9 5662000.9 20367306.7 15224427.6 14868991 26570868.5 7700254.5 9841378.1 15596696.9 15695528.2 385445237 247389942.5 65915290 78890343.8 261728651.3 263795018.1 0 19839088.1 7633467.1 26249114.4 39728741.4 25582199.6 8532589.2 51093850.3 19444195.8 29868673.6 19604710.3 39904237.8 13228008.4 41491690.1 10175704.6 30923886.2 400473.4 6146797.8 39479613.7 15526702.5 264613484.7 254479596.6 1418993.1 3656696.5 21789323.9 22229370.6 10084033.1 38199244.7 12590911.7 21570184.6 12154965.6 12907445.9 11710145.1 16005922.8 11269443.3 10614799.8 15902289.6 12347576.7 4537066.9 21456273.7 36021254.7 260920616.4 258000185.2 72116914.7 12863298.5 121.0295_43.4 C00180;C00539;C00633;C03067;C06202;C15474 Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid;Aromatic acid;Aromatic carboxylic acid;4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;3-Hydroxybenzaldehyde;Salicylaldehyde;o-Hydroxybenzaldehyde;2-Hydroxybenzaldehyde;Tropolone M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N;NA;InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N;NA;InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N;NA 121.0295 43.4 2;2;2;2;2;2 121.0328_165.2 409500.6 0 0 0 163258.4 1392918.3 326861.4 0 290159.5 322220.8 211205.6 218309 0 347611.2 228830.8 352608 648813.6 486300.1 554039.3 361709.2 498261.8 578373.7 596049.8 661958.8 362992.3 489563.7 0 0 475779.5 468380.8 553084.9 322008.6 372845.7 533634.2 412049.5 571935.6 337660.7 403926.1 519670 466071.2 436060.5 380349.8 431928.9 750903.5 617483.3 650655.3 505042 594096.2 497601.3 0 496900 0 418126.1 470127.8 443786.3 0 639857.2 478750.6 0 461437.4 0 547649.5 556832.9 273082.5 419621.7 380828.4 430804.8 614511.8 526212.2 379061.2 322431.8 786582.9 723648 518823.6 466678.2 201378.4 626470.6 367015 787924.2 282341.8 524965.7 586241.8 787723.1 0 510738.5 499159.3 561262.1 100798.3 0 704512.3 561947.1 517569.7 415099 422427.8 369257.7 639660.2 749154 96004.9 864702.4 414538.3 656229.9 763475.2 790891.6 799566.2 684817.6 252904.5 0 684114.6 287844.4 649702.6 904467.9 486212.6 247628 629441.6 507228.8 336960 484687.5 317486.7 339678.3 36871.6 250946 437240.4 671410.9 409948.6 651191.3 490712.7 153968.8 465917.4 639783.1 537400.4 637535.5 758524.1 633623.8 601118.6 213782.9 406423.8 436473.9 430866.2 0 248308.9 719744 298553.7 293211.2 601747.4 587156.6 287953.6 304654.8 561907.6 305726.2 351127.8 739530.1 761796.3 0 142832.8 0 136791.9 0 436778.9 783069.3 322923.1 706078.5 794904.8 343404.5 355037.6 613980.8 684567.2 435134.3 367717.8 611988.3 503249.2 290410.3 65031.2 452957.7 0 282414 508560.8 218494.3 590985.1 275900.8 534316.9 780566.4 587815.5 509443 760252.7 596473.8 522290.7 491320.7 461034.1 54692.2 277150 805709.9 621628.9 539568.9 611143 462401.8 396543.7 592622.9 528050.9 347013 446430.6 349173.4 209669.2 559354.2 412024.4 575555 502269.6 576652.9 440481.9 379703.8 497732.1 383577 581455.3 621959.3 217755.2 856968.2 520215.4 767986.3 107697.5 516122.6 238560 450778.4 526365.1 640078.3 496836.4 895000.3 818863.6 545257.3 320985.6 133362.4 431744.4 151994 573360 482911.7 509618.9 849321.9 390309 378522.9 274274 543096.6 96009.2 733778 711652.9 424726.7 0 652223 293552.5 736964.1 121.0328_165.2 C07449;C11262 Metiamide;5-Azacytidine;Azacitidine M-2H;M-2H Multiple NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N 121.0328 165.2 4;4 121.0392_181 3243101 830968.5 615024 644982.8 596308.7 614474.6 495884.5 566271.8 551472.5 622170.5 606377 613151.9 522717.5 579959.2 592698.3 612439.5 503519.6 630390 691396.3 575672.8 589336.8 643381.1 572136.8 591167.8 630821.2 598886.9 632077.6 547210.7 576845.7 590552 662592.2 578613.7 600563.6 672508.6 517624.6 616279.1 746175.5 642237.9 638172.6 781673.2 592014.9 649352.2 555653.3 663482.4 656218.6 637713.4 629991.8 678529.8 630606.2 514990.6 378856.6 85959.3 702569.3 845313.9 578756.5 804470.5 960269.3 837405.7 754268.4 314893.5 865148.5 1115728.2 815901 926714.7 594772 786186.6 311980 875768.4 726975.7 1122639.4 820424.3 1098803.9 809391.5 264722 251743.4 401983.3 899514.3 755044.4 629703.4 187620.8 437294.4 672416.2 1026668.9 805901 733387 679290.8 630134.9 615958.2 163091.6 775516.2 639082 1203377 165190 655031.8 909115.3 236991.8 210692.9 0 1034705.8 354484.3 287272.5 672418.4 1029754.1 534218.3 407624.9 599178.9 677764.2 1065076.8 404472.4 951848.1 585355.1 373932.9 1178692.3 745940.7 61550.6 107581.8 781926.2 894539 240756.1 359794 390338.3 758284.3 155522.6 125172.9 772744.7 773021.2 961018.9 1210150.7 1048183.8 514188.8 640411.4 852476.1 411992.1 360112.1 514432.4 702764.7 594567.1 1350256.1 331512.2 618378.4 522128.4 315310.2 399850.9 969025.2 587318.9 577919.1 225545.7 793860.6 887321.3 387830.3 536909.3 837451.7 248020.7 139995.5 983450.7 1070867.9 423489.1 1078821.6 541786 157342.8 519784.3 126000.9 925976.5 681951.9 312048.9 906593.4 835765.9 488345.6 769967.5 554659.2 609831.3 1076043.6 1302684.5 1016391.5 126909.8 309921.1 570734 379593.9 308004 94802.1 862339.4 937720.3 1041074 695405.9 256168 482736 151716.1 699112.1 688356.4 718101.1 1379581.2 947229.6 544274.5 1106988.4 836569.8 312895.7 372988.6 1498805.4 903306.2 919256.3 771274.9 1059647.4 1025072.4 587936.3 747276.7 1315968.3 1208450.9 626379.3 1140747.5 552180.5 567445.8 487320.7 358803.2 543624.4 842873.2 798009 554815.4 911025.3 494375.5 551839.4 76813 1125292 351818 549148.8 124259.6 792831.4 319070.5 1164783.9 1188628.7 371214.9 401583.1 106797.9 518718.5 1173497.2 632578 801818.8 789209.4 163540.3 335420.6 1350586.8 433554.6 254868.1 571248 612814.9 1050862 43963.6 147049.4 121.0392_181 C05828;C08305;C13693;C19285;C20522 Methylimidazoleacetic acid;Tele-methylimidazoleacetic acid;1-Methyl-4-imidazoleacetic acid;1-Methylimidazole-4-acetate;Methylimidazoleacetate;Gyromitrin;Acetaldehyde methylformylhydrazone;4567-Tetrahydroisoxazolo(54-c)pyridin-3-ol;THIP;Gaboxadol;N-Nitrosopyrrolidine;Dihydrourocanate;Deaminohistidine;3-(1H-Imidazol-4-yl)propanoate M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H Multiple InChIKey=ZHCKPJGJQOPTLB-UHFFFAOYSA-N;InChIKey=IMAGWKUTFZRWSB-HYXAFXHYSA-N;NA;InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N;NA 121.0392 181 4;4;4;4;4 121.0392_294.4 2585588 1091277.4 707579.1 686232.7 725637.6 501944.1 400668.4 474528.7 465351.8 747561.9 794120.8 489946.2 791075.2 499282 723725.6 330713.7 697033.8 705669.6 629425.2 452192.9 928666.2 586318.8 363636.1 640394.9 501151.6 613049.9 526804.5 809630.9 342844.1 531739.7 733408 690709.4 638654.9 709715.7 423140.6 730382.5 1041633.3 993623.4 382878.2 687052 516419.2 424640.9 734052.6 542249.2 622509.4 382442.1 524997.6 374443.8 334643.4 751659.3 324940.8 481409.6 1510734.8 1175349.4 1123710.9 653808.9 834866.1 510417.9 1311734.4 552798.1 538832.2 984871.6 530411.8 429959.9 739240.8 1311157.1 410725.8 460016.1 987616.8 898646 710351.3 930331.8 1010969.1 604758.5 455414 739791.4 217639.4 676938.3 170877 527898.7 582819.4 621652.9 386537.7 825659.7 890014.6 311295.1 327820.3 743438.3 355164.4 168894.8 266611.5 617526.4 206458.2 386371.2 445124.2 618967.6 189705.9 484893.7 317438.6 316704.2 518931.1 327789.2 733836.4 374885.2 611678.6 585443.1 690879.3 733565.1 340400 1174779.7 462913.9 687376.2 536695.1 614244.8 174595.3 294193.7 851602.8 423436 513288.7 681591.4 422509 248242.2 619471.4 435050.2 1968476.4 416216.3 676900.2 575387.9 716596.3 427679.2 436954.8 671025 415680.5 780868.9 776588.4 335084.4 577278.1 363977.6 445279.8 513117.5 363847.9 744451.5 336252.6 407738.5 1224406.7 845067.2 1438962.3 590083 336052.1 639967.7 607513.9 542036.6 460852.7 443704.1 504433.9 742671.7 398954.4 294122.5 455130.3 428799.2 739105.4 399918.1 628079.9 693321 527180.4 804299.8 455870.1 865430.5 665163.9 429700.7 750145.6 403709.9 520338.8 743594.2 946777.7 787652.9 1024361.6 780297.1 325007 821669.9 332975.8 525201.1 427874.7 272373.7 624984.3 585305.5 331806.1 238068.6 1542125.3 554039.8 457580 538152.5 1603499.4 425086.6 109035.4 371818.9 653060.2 1771574.9 647785.9 615177.3 858284.4 1291868 303573.5 1258601.8 448369.5 832288.3 507144 460761.7 553334.1 1181925.3 362324.8 509627.6 371681 388187.2 624544 203215.3 251127.4 522732.7 558263 156871.1 929859.1 772411.2 1249195.9 473323.7 929974.7 530374.6 539764.9 1541344.3 263013.8 578858.1 1022440.3 369447.2 628496.4 458418.6 1437945 487100.2 420217.1 362159.9 589049.5 407655.6 746470.4 373920.5 310236.4 608306.1 718732.8 378328.5 401220.4 121.0392_294.4 C05828;C08305;C13693;C19285;C20522 Methylimidazoleacetic acid;Tele-methylimidazoleacetic acid;1-Methyl-4-imidazoleacetic acid;1-Methylimidazole-4-acetate;Methylimidazoleacetate;Gyromitrin;Acetaldehyde methylformylhydrazone;4567-Tetrahydroisoxazolo(54-c)pyridin-3-ol;THIP;Gaboxadol;N-Nitrosopyrrolidine;Dihydrourocanate;Deaminohistidine;3-(1H-Imidazol-4-yl)propanoate M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H Multiple InChIKey=ZHCKPJGJQOPTLB-UHFFFAOYSA-N;InChIKey=IMAGWKUTFZRWSB-HYXAFXHYSA-N;NA;InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N;NA 121.0392 294.4 4;4;4;4;4 121.0539_31.2 20959.6 1502066.8 2274199.6 2046663.8 213440.3 41831 342282.7 146536.6 0 176788.9 8758.8 0 632020.1 21505.8 6852.2 47213.2 13406.3 225279.6 731213.7 45741.8 874704.5 16542.7 215646.4 392105.8 1392098.9 2406685.5 2364414.5 1360149.4 17816.6 25694.8 43743.8 75002.3 23999.8 721570 66649.5 296761.9 301206 579886.8 40884 26813.6 732131.5 34599.9 14590.6 123539.4 0 66101 33711.7 39670.1 2504623.2 2396878.2 1113891.5 137919.4 2283121.5 2962914.2 70324.1 94328.9 456658.1 54422.9 308287.3 91162.4 598886.7 631268.4 299202.3 90476.8 639212.6 34110 86578.8 316370.6 50428.8 46475.9 136892.9 101211.7 104071 105611.8 3089452.1 2288526.3 98912.6 83172 97241.6 81795 842082.9 141071.5 96941.2 355363.7 196945.4 88825.2 74941.5 313847.1 237047.2 367763.7 610105.4 1126349 97291.2 66775.6 63975.3 213436.9 74893.3 2118771.4 2064054.9 1081951 74239.5 1906645.5 1910381.7 316221 86816.1 90711.1 59253.8 203230.5 747037.9 38499.2 55690.6 58866.7 54448.6 463062.9 66880.8 44630.7 316740.3 117979.5 364211.5 303492.7 96619.9 904254 46412.6 1764510.7 42817.4 50788.6 214290.5 71821.9 260323.1 403332.3 800631.4 1619019.7 72709.6 67161.2 1259692 1019664.1 623348.7 73639.9 2914105.4 153292.7 73531.8 62366.6 32860.4 265421.5 58913.2 381640.9 2867707.9 3080867.3 122068 1544137.8 2632319.6 1668655.6 80441.4 388288.5 467014.2 58569.7 278095.5 146411.3 453093.4 296037 52775 67926.8 38996.7 0 213008.8 68155.9 129275.1 81778.6 216077.4 427016.8 872637.4 759614.1 52548.1 2219375.8 1692397 322666.5 55294.9 427804 85526.2 80225.7 235160.2 67371.7 67738.9 57832.9 205329.7 284765.8 122797.2 62265.8 130178.9 139472.9 77558.9 748101.6 78659.1 58997.4 256850.7 81600.1 3567348.8 2414046.7 1260396.8 605650 2281274.3 2238965.6 0 12461.9 829.6 807894.9 101718.7 32773.3 523201.5 1034581.1 0 15333.7 0 606204.4 339446.7 424910.4 0 131692.6 105886.6 5852.2 108371.4 9678.2 2252324.3 2605473.4 0 6490.7 27305.2 633622.9 0 331539.3 0 980613.5 0 0 978 449149.7 0 19177.9 0 261447.2 0 1435505.7 417996.5 2106119.2 2071473 793739 11834.3 121.0539_31.2 C07522;C07973;C11847;C19231 Etomidate;1-(1-Phenylethyl)-imidazole-5-carboxylic acid ethyl ester;Piperazine;Diethylenediamine;Cyclo(L-Phe-L-Pro);(3S-trans)-3-Benzylhexahydropyrrolo(12-a)pyrazine-14-dione;33-Dimethoxybenzidine;ortho-Dianisidine M-2H;M+Cl;M-2H;M-2H Multiple InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N;InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N;NA;NA 121.0539 31.2 4;4;4;4 121.1023_61 474347.5 650570.4 674629.1 667255.1 674670.9 1144474.4 990254.4 697554.9 1691488 3184960.8 1747681 869805.7 646549.9 340914.8 730345 607455.1 726277.6 812806 1945323.1 1042398.7 2542867.3 775198.5 940787.7 891952.8 690659.9 777721.4 764176.3 1708410.4 747827.6 1672908.4 878330.5 740899.5 2224313.7 2452901.1 585506.8 2047443.5 884128.6 705135.2 382533.8 880304 1329617.2 961638.4 727584.6 1005767.7 3304931.1 1330397 726770.5 338979.4 671681.6 658682.5 822340.9 644575.8 651054.1 623433.2 2082209.7 702820 1260230.2 1273912.2 2879606.6 645110.3 978199.7 745283.6 674170.5 2106620.5 1059798.5 1945050 501011.8 1298528.1 2898293 2654597.4 582546.8 790850.4 1045203.5 940512.9 645200.4 641097.8 704631.4 1198579.3 409761.9 503537.2 2402956.9 488161.7 1207340.3 466007.7 1458618.1 469309.2 1300332.1 940463.1 702134.9 2114217.8 1183467.7 2297369.8 947986.5 860344.3 512850.2 423054.7 1055061 558892.6 551619.3 667462.9 611881.1 556259.6 502913.4 1026070.1 1869949.6 1725739.6 1144805.5 171631.5 1475949.1 1102443.2 649178.2 742796.8 688263.9 620256.1 2575357.5 659597.5 1454412.9 1372783.1 239582.7 1327434.1 136924.6 1651597.6 835672.1 573748 1519673.9 1331183.6 1164290.1 689198 1812343.4 891661 360306.5 3248698.2 1830776.4 901319.3 394485 2912614.6 986473.8 0 1457666.5 1471878.7 1030594.2 860937.1 114608.6 1032583.8 1307922.2 1559718.5 745701.2 818272 640043.4 809560.9 852991.7 695502 1038694.5 1418598.5 4910652.2 922103.3 976688 1128480.8 989017.1 591188.2 651193.5 786778.8 944863.5 1723892.6 2450162.9 952024.5 2499304 1302174.1 767252.7 977299.9 1518550 782720.9 655099.7 821000.1 705234.5 523381.8 1092769.9 557348.8 1169818.9 926074.1 808380.1 516430.2 1298713.8 544878.2 1022807.4 751968.9 1651178.1 853967.3 992594.7 981865.4 671937.9 672077.5 1237530.8 1004039.6 1475290.5 837142.2 1049493.2 1003713.8 820852.8 748006.1 711540.6 727676.3 879753.7 952584.2 1380274.6 917416.8 1446101.6 1350154 2257418.9 1732440.7 1440650.9 1454054.6 1431627.8 570447.3 824630.1 2718878.3 2813157.8 2105944.8 568463.1 1411063.1 1123167.4 1436238.1 700695.8 627563 785170.9 367663.4 1038134 762975.5 554421.1 323023.7 2011568.9 268521.8 605822.5 469065 0 2416508.3 991694.8 361574.9 2032480.2 1214590.7 357762.6 665965.9 915517.3 589948 635755.5 743441.7 484592.3 121.1023_61 - - - - - 121.1023 61 4 121.1667_191 767294.4 0 0 0 151382.5 2780269.2 506666.7 0 0 0 0 1164703.2 863946.3 3129.6 1163986.7 682379.3 0 1070644.1 0 0 0 0 0 0 0 0 0 682994.6 378715.6 0 0 0 0 0 0 0 0 0 0 0 457139.6 0 156057.6 0 0 0 0 0 0 0 0 489666.8 0 0 233123.5 435119.4 0 0 157455 0 304285.4 0 226760 256914.1 667398.8 130519.3 3763840.3 132534.1 0 0 0 0 0 0 0 0 176006.8 331529.4 248735.7 0 119285.8 116357.5 491176.1 257938 100480.3 162051.3 0 146383.7 125095.4 0 274894 0 662608.1 0 301867 0 1042669.8 0 0 158120.2 520869.8 0 0 115090.9 0 225450.1 129788 0 630472.9 865366.5 339043.2 177693.3 917723.8 633943.4 0 0 0 869688.9 468409.2 0 178067.6 3108778.5 346485.7 0 0 64178 132045.2 91412.6 0 169904.1 85147.4 0 0 328595.2 111677.8 146334.3 143962.9 0 394566 340920.4 148535.1 0 61852 330493 68700.5 449696.7 0 0 0 0 0 0 152262.4 293885.7 50258.6 1099025.6 578780.4 47187.8 3202.3 133147.9 1153594.9 134348.2 516.4 0 216245.1 40481.5 0 0 0 1201488.2 0 0 0 0 89507.3 0 0 0 0 37930.1 0 0 272888.3 0 368133.3 1163338.6 6171.9 0 0 247594.6 0 312929.6 0 621871.2 3218023.4 0 0 0 0 135231.2 0 0 0 0 599344.1 0 0 0 0 0 710610.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128104.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.1667_191 - - - - - 121.1667 191 4 121.9441_160.3 576721.9 193942.1 228808.2 216284.8 344847.7 344126.1 326880.6 287242.9 379171.9 372284.3 392249.2 432714.4 184386.1 455233.7 362555.3 286790 366552 434979 363805.7 437194.5 310177.6 322144.1 354515.3 481225.3 150513.8 247294.7 259531.7 289356 345614.9 369208 393530.3 392873.5 316176 310758.5 249454.7 328251 298066.2 420635.6 272176.7 287196.8 239044.4 294317.8 291541.7 282603.7 261496.4 237993.9 273039.5 270765.5 109703.1 188650.3 172934.5 245459.2 189403.6 173884.8 377347.6 258479.3 324096.7 402333.3 470679.7 321731.6 439775.7 371891.3 342834 312228.8 336196.8 412090.4 353489.6 279975.4 374479.3 390589.3 258267 193046.4 353406.1 411344.8 168908.5 171292.7 354340.7 442548.2 307354.8 310198.2 367173.4 272109.7 440553.5 310928.3 376982.5 297089.7 280268.8 332871.8 301196.2 334602.6 352357.3 277016.3 285213.7 247291.4 198917.4 291877.5 290661.8 199808 161481.9 61862.8 172602.8 246409 185315.7 306282.7 342689 209177 228288.4 438723.9 365149.2 347132.6 344228.6 311480.1 385963.3 293482.9 316796.7 363798.8 244323.8 235412 404327.5 431368.2 380392.8 294264.1 339240.3 197013.1 338744.9 412563 377340.1 303464.8 363455.7 355739.2 333492.5 246351.7 342597.9 307100.7 391049.3 182352.5 364258.3 144659.1 329686.3 463694 338840.9 456168.5 277057.2 279952.8 264792.3 344389.2 178885.3 125195.3 185237.3 195634.6 265048.1 151504.2 285595.1 342537.1 395422.6 193608.3 429993.6 314489 392120.7 283974 350869.9 344708.8 476941.5 368610 218086.2 238274.5 388220.3 332430.3 279040.5 257776.4 236697 389701 375772.5 157146.3 222623.5 342153.4 271500.9 459398.8 319435 234721.1 325708.8 344026.8 406643.9 322599.6 341454.1 456010 389468.6 378738.2 357610.9 163953.2 283570 358815.9 367764.1 290617.9 214486.8 293188.2 305949.9 102921.2 165404.3 254320.5 216759.2 283835.2 324877 443791.4 521076.6 514488.3 418336.7 186730.7 340730.4 364911.4 310893.6 321420.8 263915.2 361064.6 405127.2 348517.5 303988.3 354993.2 270699.7 238358.9 298122.3 318627.3 218490.9 221117.4 393184.3 493516.4 276934 326157.2 295360.9 344325.3 237871.4 231935.2 306734.3 317571.2 140599.5 167159.1 342798 349154.5 257999.6 369023.5 309392.6 305625.2 355153.7 154297.5 219212.5 164690.5 237065.3 121.9441_160.3 - - - - - 121.9441 160.3 4 121.9441_34.3 2041839.1 787023 73271.8 0 2208486.2 1197028.1 2003809.2 1651833.8 4702741 3999334.1 0 1778632.9 973711.8 4976950.1 1913514.2 1500996.1 2684641.1 3665059.8 5111114.6 4421995.9 2768203.1 4869823.3 1897417 1050460.9 2080386.3 0 0 2238010 2834745.2 5790431.9 2655697.9 2170332.3 2296389.6 2916065.1 1744069.9 10019700.5 2227171.4 9027037.7 0 2231638.7 2546375.4 2243844.5 3232571 3211896.3 5774225.6 6916170.6 3499032.5 5067961.3 2916454.4 2148472.5 371858.8 0 0 0 2270870.5 3368965.8 1532257.1 2788666.1 755427.5 794663.6 2516183.5 5715575.8 764273.9 4298234.3 3267551 2160631.3 2056517.1 1598890.4 2327997.7 2614834.1 3703002.2 6855339.9 4709970.1 4198660.8 4003571.8 1345637.3 3065554 1637493.6 3963498.4 3919990.9 2048695.4 700191 6136224.6 7021264.1 2955228.7 0 3524404.3 7198947.8 3548998.5 3949704.3 3786435.5 2542022.7 4114968.2 388010.3 103460.7 4120458.5 6048141.4 486136.8 0 2485434.4 2261281.3 1578042.6 1044225 2609658.4 1610602.9 1985575 1298695.5 2350337.5 2000922.6 2495570.6 1091737.2 2341765.8 2013454.7 2866569.6 1683414.3 4944274.8 2007826.9 2717202.8 4691403.1 2993386.4 2594060.1 2278258.7 2650963.9 1145856.7 2760859.3 3040545.7 1880855.2 2405256.9 2663265.9 2195173.1 2229847.9 2820351 2659118.3 2879451.7 2848816.3 16442887.7 3630435.8 1366695.9 3081005.8 2898615.6 1768980.6 2861920.4 2585515.8 3481487.8 11472071.8 3055092.5 1548929.7 975832.8 942579 502682.6 4822183.7 10003269 1971896.4 2571004.7 595196.4 2146123.1 783450.5 1217406.5 966289.2 1628980.3 4637901.2 1516945.6 1147951.8 3047531.4 0 1085140.5 5869270.8 851401.3 3166840.6 1356152 3328938.5 0 1259830.1 0 735955.8 1235079.1 2463513.6 3434929.2 4542917.7 3631695.5 4122035.2 4500356.6 3465053.5 3438262.2 2945817.4 10356184.4 2199777 3401054.4 4084795.4 2383352.6 2477473.3 2649574.6 6299081 1867078.7 3414603.1 5990181.7 2870016.6 1660018.8 0 1174736.3 1689616.7 2369487.6 454347.2 1481897.3 23990.5 1356776.3 3303540.2 3225685.5 1971551.3 287041.5 3247873 2731682.1 2664065.1 5191788.4 1155300.7 1791688.2 1798129.7 11074601.2 1357290.7 1554398.8 653581.7 2834488.4 1201790.9 2368771.4 1799563.6 2624542.7 3329002.2 1996372.1 4191003 1282965.8 8297374.5 2804779.4 9960355.1 4053106.1 998346.1 3628643.4 2705131.9 3400151.9 1376566.5 1932193.2 1165671.9 3978970 3099469.2 1609518.9 0 1211271.5 8699720 121.9441_34.3 - - - - - 121.9441 34.3 4 122.0158_197.6 117689.4 1240110.4 2739823.5 303179.3 177701.2 820086.8 268141 734340.2 25027.6 826839.7 219135.1 797378.1 369923.3 851046.4 0 313266.7 182552.4 0 41401.6 90929.6 0 933498.8 339813.7 978319.7 375543.4 41703.3 1329756.3 9892.8 0 1666837.8 296631.3 655703.5 272101.1 2634888.2 1004 267658.1 169243.1 231993.6 132450.6 0 468296 1724959.4 240274.3 0 156229.9 2789855.1 430413.8 874062.1 0 784399.2 13885.4 94998.7 161204.7 901855.4 721060.8 368136.3 538509.9 363673.6 1327228.1 119865.8 802130.5 1490047.5 602887.4 465347.1 524033.3 261066.9 115723.4 233091.2 157401.2 190164.4 302363.5 144865 153111.6 169259.7 179497 146627.9 206213.3 106701.9 1171491.8 369877.9 328010 479277.8 232546.9 353685 200140.5 508508.9 261604.2 2803717.9 322305.6 162890.3 347793.3 287033.7 1219670.3 116455.6 186438 536966.5 184211 4010775.6 121793.3 99639.9 32944.9 690330.6 472575.5 66692.1 111530.1 877447 3785487.4 2790544.4 870040.9 1377853.2 838447.7 333162.5 127618.8 207504.4 312620.7 377100.3 644143.4 128469.8 345979.4 402825.5 233087.6 71703.5 500534.4 381964.7 1876661.1 116040.1 555676.1 360071.5 978376.7 81406.2 96172.6 128558.3 695569.6 360631.3 466701.5 61804.9 94426.2 0 164793.8 200191.7 236543.3 110735.7 672671.8 108938.2 69567 63697.4 365183.4 853525.2 257008 32355.4 1652225.4 90588.2 62386 221490.7 470989.6 480374.9 324781.5 419814.5 328467 319239.1 216479.3 268822.9 230216 411023.8 338353.2 1509340.5 405628.8 181838.5 460176.1 198243 389113.7 642588.7 405003.9 1641712.6 206455.7 438071.7 336610.2 209414.1 108712.3 251529.7 348568.7 340634.9 244414.2 321280.3 276088.2 510375.4 609831.7 1196252.8 344473.6 323921.3 469831.2 478327.8 1497040.7 344346.3 407940.6 310300.2 163247 1437074.5 2827738.6 3114530.8 3522627.2 186106.5 338337.4 417106.1 256821.3 276733.6 240996.5 355939.8 369000.6 296701.9 466989.1 1006279.6 301983.3 616271.2 279362.4 187938.8 505838.3 442883.4 261873.9 191197.4 454026.2 340060.8 156825.9 486389.6 410200.5 449522.5 400678.9 271687 302620.4 368743.2 351100.1 553741.7 265267 223689.9 0 671054 359623.2 468512.3 401650.1 323129.1 532603.2 520452.1 477289.7 354844.4 327495.3 397122.6 566127.1 122.0158_197.6 - - - - - 122.0158 197.6 4 122.0248_150 2792287 1510701.6 1844011.6 1846736.8 899442.3 1575095.1 1174514.9 737160.7 1211221.4 1326257.1 854374.6 1594427 2097719.6 840518 1358530.5 1147178.4 1026422.2 251581.7 1893786.1 1852124.5 1283531.9 1951200.9 1197192 396866.5 1602701.2 1499138.9 1243040.9 2643450.1 2270899.5 1836453 2642547.2 2031652.3 2568338.3 2075781.7 1828152 1971986.9 2152281.3 2241403.6 804737.6 2507834.6 1635273.3 1323848.9 959587.6 1954021 2668351.7 2120640.1 2624587.9 2567340.5 2793829.3 1656720.2 2419134.6 1601276.5 611215.9 1765294.3 1770892.7 1599289.8 2733799.1 754853.2 741368.7 1085138 1773988.5 1743021.2 1057710.6 406981.9 500501.2 1602422.2 1645989.1 2916923.9 1984393.9 2149496.6 1430626.4 817372.6 1977565.3 604080.8 1066388.3 2985090.4 2334974 2138398.3 2570016 1266822.8 1307089.9 1719680 1837866.3 1813425.9 2328222.9 1778341.6 860123.3 1426286.4 4203188.7 1787946.1 2873881.4 1451550.2 2536843 2033377.2 1433836.4 1748283.1 2058248.2 2120229 1470583.7 2083787.7 3337068.1 1520375.5 1062560.2 2022062.4 1769526.1 1886001 852430.2 1970361.2 1438867.9 2621936.1 783474.3 2548921.1 2480317.6 1038055.7 1813645.7 1845544.2 1788889.7 1871210.6 1297124.2 2452684.3 1120614.1 2500384.1 2231951.6 3575646.2 1091711.8 1724324.9 461439.2 1402041.6 885025.9 427579.9 1318224.5 1032560.2 1541232 2432126.6 1521953.7 3772694.7 1331110.2 2400832.8 1614250 1432557.6 1624804.7 1284441.3 1682116.6 1783382.4 1294218.9 996239.2 1798234.8 1816329.4 2549833 2490683.1 2715971.1 1805914.3 2008839.8 1297390 1869781.5 1253475.3 1248333.3 1519935.7 1381461.8 2329500.1 2219696.1 2867165.3 2215680.3 994771.6 1742921.5 2348886.1 2028633.9 845713.6 949884.7 1515546.7 1529952.6 253643.1 823577 874687.6 2001594.4 1812579.9 1684184.7 1440555.6 3387529.8 2152660 1539685.9 1267615.5 1000841 3793257 256519.1 2302335.9 2743408.6 728593.2 2660963.8 1474142.5 2264279.1 2152139.2 1835396.9 1409899.4 1353678 2104089 668268.8 1130906.8 1759084.9 1519734.1 548778.9 819641.7 2328660.5 1981068.7 2528579.8 2909508.5 1706593.2 1769980.7 2078417.1 2154571.3 1111885 853235.7 1314507 1771411.6 1655796.6 2686776.2 1886069.3 2086667.1 2468532.2 1414321.5 1525470.6 3576162.9 986733.7 958000.8 1536120.6 2018964.6 1940933.3 1893576.8 787581.3 2229415.5 3018021.3 2092434.6 1139543.8 2031961.3 1620650.4 892370 1297828.4 1392598.4 3712322.6 2758186 375798.8 1866327.9 2006555.3 1300668.1 504779.8 1701478.6 766498.6 122.0248_150 C00253;C06813;C07446;C10164 Nicotinate;Nicotinic acid;Niacin;3-Pyridinecarboxylic acid;Nitrobenzene;Nitrobenzol;Isonicotinic acid;Picolinic acid;2-Pyridinecarboxylic acid M-H;M-H;M-H;M-H Multiple InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N;InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N;InChIKey=TWBYWOBDOCUKOW-UHFFFAOYSA-N;InChIKey=SIOXPEMLGUPBBT-UHFFFAOYSA-N 122.0248 150 3;3;3;3 122.0329_150.8 2333435.1 404667.8 1712113.7 1547920.3 2746221.8 1292237 2740541.4 1673090.8 1393937.3 1270625.9 1089839.4 577163.2 1096773.6 1117976.8 1163764.4 1059692.8 1796557.2 731734.7 1490019.9 1682965.6 799273.7 1362131.5 1852698.7 826132.8 1198823.6 1706399.5 1486284.6 1814385.7 981209.4 1200563.9 1399071.9 872873.3 1453037.6 1112942.6 2172004.5 2089628.5 1750152.3 1335416.6 1816776.2 1682448.7 2494797.6 1744634.6 1558216.9 3215635.1 836656.3 2403243 1189954.7 1568766.4 1810810.6 1701582.9 1365163 1162771.6 1342668.1 1051931 1490026.3 1564202.4 1406829 417013.2 1693115.9 933055.2 2067369.9 1087811.5 1521968.1 651108.2 1035555.5 1159212.1 970491 1161098.7 1542501.8 1414817 238921.6 1894728.3 1752455.5 2250297.5 1945540.4 2054477.3 709753 1560970.7 1416260 3092274.6 2469516.5 1612138.3 3105376 1407477.8 766146.8 2274775.5 2057909.9 1128046.1 1623079 1433919.4 2404669.7 1169594.6 1699017.8 1967322.3 2368241.7 1383024.1 1911283 1052319 2393501.7 1592009.8 2507285.9 2963706.9 2446455.3 1744524.7 2497345.6 878155.4 1198159 2484741.8 2308899.2 1480032.4 1274346.4 1252598.7 500495.5 1243647.1 1456661.5 1066440.8 1096576.5 720678.1 718343.6 2128668.2 1690386.2 1503344.2 1171360.8 1500684.6 924179.1 1578348.5 1198360.8 1496577.8 1902889.6 1483905.1 602830.1 1616819.9 2083537.9 1329854.2 880380.5 689182.6 1691937.3 1200529.8 933003.2 1542988.5 1716829.6 1296717.4 1293095.9 655106.9 1321276.9 1208808.7 2172252.3 2397777.4 2646633.3 1704293.2 1635092.7 1469402.9 1485589.3 928593.3 1023462.6 513935 1864206.2 2805369.1 1700154 1032696.2 655442.4 1035588.4 1815258.3 854875.9 1610717.2 1003877.1 908897.5 1385952.5 2247565.5 1344231.3 1754512.9 1807678.9 1215032.1 876674.3 2055989.3 596409.3 2006046 1383028.8 1215547.1 1551152.1 2539453.1 613400.1 2401277.6 1549118 1504702.4 1876514.1 2269249.6 1339338 2067530.5 1636961.6 1820148 506600 1333153.6 1900073.5 1715506.4 891098.4 1355720.2 3220458.6 2469712.5 923914.6 1113324.2 1975047.1 1930918.8 1206248.1 901969.7 1411920.6 1339561.3 1255258.3 1092261.1 2495370.3 727515.8 2162922.2 1529115.9 1394361.9 2040846.7 2945486.2 1216369.3 910712.4 1420840.7 771007.7 935162.5 1688663.2 2368832 2880695.9 3130311 1337217.3 2748480.6 1243725.3 800586 1938041.7 1226969.4 1452229.3 1173509.1 1346522.2 1040383.6 1507438.8 618245.9 1813068.1 936303.3 1229164.6 1309043.2 1602967.8 976719 1581790.4 2143736.5 2047893.2 1843523.3 122.0329_150.8 - - - - - 122.0329 150.8 4 122.0329_295.4 1238231.3 485514.1 1154764.1 1768289.5 786155.7 1061003.3 465681.6 875501.4 1497200.5 1109966.6 1116850.2 516084.4 550796.7 423559 334930.7 539242.7 950712 983501.3 814772.2 499715.4 817011.8 903664.3 518966.4 307890.2 1530177.8 1781078.3 1233460.8 1013572.4 822799.4 524544.2 1114148.5 770775.6 349345.2 835961.8 240503.2 787138.3 934815.7 808653.1 498784.2 840146.9 418471.2 738098.3 210212.4 411587.7 766799.6 600070.4 682755.9 496938.8 639976.3 608985 550998.3 463784.6 869957.9 1700730.7 413267.6 913451.3 425188.1 1157995.7 817320.8 576572.1 462558.6 922467.6 644508.4 317030.5 1284089.7 1364752.5 295962.2 459480.9 1512715 743928.1 872289.6 1140771.6 1606940.9 582757 708694.5 1014550.3 661241.3 727999.5 824351.5 416072 626057 638740.7 1129321.6 1271637.8 852753.7 627156.4 475463.7 295466.1 407042.2 548723.5 364988.9 450940.9 785897.4 544064.7 952082.1 530604.2 666672.9 830903.3 1258829.4 648737.5 800629.2 1693010.6 1408054.4 918153.2 1101173.3 948284.1 405045.7 993551.6 521870.2 344938.5 498018.6 510597.4 1104462.8 1136248.8 523869.8 516717.9 779363.4 998963 588848.2 476714.7 831648.8 915716 935319.6 1644892.8 1267318.2 950011.2 354266.4 792671.7 394875.1 556628.8 426059.9 839968.9 572808.8 963854.7 504774.7 657547.5 478972.3 412169.7 1146123.3 668125.7 890305.7 675185.8 391775.5 554270.4 1182689.5 526602 456568.3 463227.3 515384.5 587247 796482.3 620965.2 434341.4 716632.9 1284791.5 556204.5 489353.7 509085.8 635361.6 451441.3 380387.2 432039.4 657517.3 451388.9 344479 419033.8 353660.8 664986.3 432091.8 581238.7 1095893.8 554378.8 598751.2 1275772.2 1599760.2 586366.2 1562955.9 517709.4 413035.4 1229061.6 1187315.4 1625031.1 510967.6 653000.4 1130085.1 1116056 633142.6 1318521.8 844744.8 765850.5 628169.9 832177.4 900961 482933.5 1739872 628541.9 971322.6 687631.4 1111486.4 433267.8 717506.3 1385195.6 573794.4 956457.4 852390.6 916438.4 664468.4 515121.4 503378 477071.8 413919.4 2009865 872620.9 912527.8 1405652.4 644931.3 438388.8 534466.4 676002.7 429286.7 1145768.7 535848.4 942403.7 606030.1 1543270 990492.8 1052604.1 734751 728865.4 1513889.4 832805.8 758973.4 326490.6 585191.7 638455.5 381284.1 424655.1 816353.6 1185469.6 1427268.2 496520 408952.3 731664.2 1205240.3 601024.1 491668.6 437273.5 122.0329_295.4 - - - - - 122.0329 295.4 4 122.0329_45.8 825710.9 3459755.4 16788163.7 16490785.1 724211.6 693968.3 918614.4 790723.3 329971.1 566773.6 1219715.8 335601.1 1818408.9 775457.5 350471.4 1129912.3 620782.3 968008.2 5682558.2 440704.2 2196986.8 430188.4 783189.5 3904796.4 1636165.9 16455715.7 18221810.4 8891550.2 415468.2 357537.1 574221.2 893297.7 472473.5 5357695.8 502736.7 1844407.7 2949647.3 3948571.5 1122251.1 1047803 2839629.4 352446.9 578215.1 974986.9 1368326.9 993978.4 666686.7 809408.9 17238498.1 17600883.3 4650418.7 4352001 19095822.9 18007575.7 1237485.6 610276.4 977517 551102.1 2997177.8 1010957.5 2904646.5 2303242 489014 910738.3 2596758 629735.3 558519.5 892321.9 946077.9 595174.2 582536.8 2308072.6 1640362.7 835515.8 17525592.5 18791927.7 1606318.3 1877683.3 819570.7 1058993.4 3952394.3 2614107.2 531528.5 1731249.1 1117254 646613.3 547255.1 884437 1145409.8 1598342.7 2877300 2242254.6 918006.7 1334884.6 465437.8 892754.1 475302.2 14965375.8 16254301.9 4116005.1 3133368.4 15431351.7 14827881.6 1585727.8 1010463.2 732684 1704836.3 1508239.6 2450191 586020.7 608231.1 571031.5 771316.7 1475417.4 796857 870478.8 1641832.4 1769481.5 2948321.9 1440200.8 485040.9 1970403.8 554522.1 15800183.8 1074846.8 651244.6 1649533.8 1206226.6 1204731.8 1485439.8 1512354.5 11348742.6 1198862.5 974218.8 1208707.5 2189703.1 1810011.8 1539902.3 17725252.1 1979549.5 629765.2 749369.4 1107364 835272.6 601699.5 1068887.2 19821818.2 20455513.5 4038645.2 3648812.2 17152255.2 11055375.9 732017.2 1207822.9 3670945.6 896876.4 2453021.6 1664689.5 1357644.4 2079245.4 1068781.2 1073827.4 1028123.6 710155.6 2035397.6 1497086.6 862460.7 648981.4 2360076.5 3694146.5 1859832.8 1094060.9 520883.3 17857684.1 14682187.8 1747205.9 537903.1 3934302.1 831300.3 794289.7 1259022.7 674056.4 1151574.3 1031158.2 2262798.2 3017684 1882023.4 1384293.2 1164109.1 782759.9 792122 1610567.4 1315030.1 653010.9 740742.6 731537.2 24757583.1 17410210.5 3716698 3483755.9 16959544 17141670.2 1047856.7 1232369.8 411043.5 1719384.1 2702637.7 1532549.4 523977.9 3636406.9 1151837.3 1925600.4 1065945.4 2931304.3 821450.7 2886490.9 1204969.5 1710797.4 1238930.4 1412970.1 2739723 814973.7 17554594.9 18005815.6 793618.1 661000.1 1149264.4 1368471.9 470508.8 2552813.5 796426.6 1543713.9 800036.7 479708.4 972452.5 937667 1061746 499031.3 926769 911103.8 204826.9 1438644.7 2149473.4 17355713.5 15988689 4182805 775555.4 122.0329_45.8 C00180;C00539;C00633;C03067;C06202;C15474 Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid;Aromatic acid;Aromatic carboxylic acid;4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;3-Hydroxybenzaldehyde;Salicylaldehyde;o-Hydroxybenzaldehyde;2-Hydroxybenzaldehyde;Tropolone M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N;NA;InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N;NA;InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N;NA 122.0329 45.8 2;2;2;2;2;2 122.1057_61.3 0 127634.2 0 704833.7 43717.2 68408.4 241771.6 245072.8 108082.8 220164.2 106867.5 291396.3 135009 0 35154.8 0 143331.9 96037.9 122724.5 52703.2 178350.7 0 48097.9 232458.5 0 0 0 98249.4 545771.2 115361.8 200910.1 264762.7 154018.4 152005.3 0 127167.3 46178.5 1715177.9 0 188997.1 178666.6 249788.9 377978.6 120505.8 230017.8 86301 474566.6 0 0 0 433321.5 0 0 0 249484 50159.3 101349.5 156749.1 385919.7 273285.2 366463.3 684818.3 0 250861.7 369089.8 188216.6 5563.6 109320 349331.1 307935.7 579251.6 55916 109676.8 386740.9 70443.5 0 24937.4 137200 1747.1 0 246710.9 0 137782.8 15910 127824.3 59939.4 119071.3 70983.1 166050.7 237732.6 102154.5 259771.8 68033.5 471998.6 292122.5 1347393.3 81347.3 0 305668.5 220452.7 0 625138.3 414403.8 309845.9 140301.6 112890.4 86150.1 0 115156.6 116086.7 590993.8 0 37120.4 37291.6 181359.6 566112.4 98101.9 118445.9 0 90332.5 565718.2 111259.9 248211.9 1543323.9 151197.5 97981.5 166428.2 99675.9 113309.7 75460.1 0 270406.9 121360.6 235712.9 0 215346.1 120541.8 0 121611.8 110040.4 78968.2 185042 0 149718.6 80925.5 110887 0 0 0 0 31100.7 0 0 71306.3 248151.7 36033.6 49784.5 35250.3 400152.9 0 0 0 41955.5 89319.4 126149.4 0 147695.7 57981.6 167044.9 1508206.9 73659.1 0 139165.9 219440 277204.2 505732.6 236256.3 0 312972.3 890914.4 0 0 59240.7 34582.2 329537.8 230942.6 74162.1 49457.7 363973.6 241515.6 0 530442.7 555845.2 38703.7 78561.3 85003.1 0 0 188672.1 338409.3 0 0 843387.6 277179.4 83063.7 0 269707.9 69653.2 89679.1 155531.8 32305.2 171341.5 70307.3 371807.9 31061.3 103832.6 137268 90045.2 228211.8 36087 322938.4 154977.3 298422.4 0 431175.5 0 81312.6 318867 242192.3 0 101537.9 0 0 9436.3 0 107998 199550.3 0 79948.9 233654.5 0 0 168477.4 1560601 215456.7 0 0 122.1057_61.3 - - - - - 122.1057 61.3 4 122.8942_28.4 1381151.7 2276082.1 1789576.6 1836821 5480556.3 2617685.1 2851080.3 3879552 1191532.6 1791195.1 1189062.2 2727107.2 1119090.8 1171494 791240.7 546879.5 1032222.6 6434860.9 1154644.9 2391973.1 828935.6 2533313.8 6146596.4 1344120.9 1745860.9 1650037.9 1082513.7 7149627.3 1164154 0 2091075 0 3380582.7 1234294.1 1386438.5 593133.3 916609.9 3478553.8 560919.9 1361389.5 1531628.4 787381 623154.4 2836894.1 2916106.7 1027837.6 303972.6 3594380.8 1255213.4 1051062.1 1734297.7 1678402.3 5870246.9 1728478.5 703151.8 1847763.4 808164 1071974.7 2805252.3 2182209.6 1168496.2 4481681.5 1648769.6 1343581.7 871593 666699.8 3573690.2 1048968.6 869888.8 868087.3 7620742.3 1614448.5 801736.7 1472075.9 1834423.8 974195.8 1730448.3 2257383.6 1876067.7 964482.4 1742010.2 1228684.6 1118749.9 1303288.5 3084696 1742506.5 757178.5 1058356.6 3776514.6 1270763.9 2723353 1109644.6 1745252.8 6475407.9 5428018.4 3935682.7 1396771 1904728.5 1126437.9 1454984.8 999114.1 4282626.7 1566981.2 4573728.4 3281404 557394.6 2370047 590818.9 1804855.5 3126159 1169652.5 531325 7145549.1 1154337.1 1091253 906345 2634043.5 1116093.1 1063134.2 3079210.9 802233.7 4103207.2 1171943.9 1852470.6 2218487.7 2466681 379629.8 2481096.8 468642.4 1096940 1125163.3 5542009 1586515.1 3621110.3 1908748.8 1118239.9 836422.9 1025922.3 4164232.2 808063.7 1118395.7 3481647.3 1582519.4 853301.4 4101937.6 1745065.5 2517326.1 1527738.7 956788.9 2663167 1563913.1 473439.9 981339.8 1780126.8 682605.5 4532625.2 485000.8 554194.3 1000230.2 662987.7 1351882.1 848193.4 4426783.9 699130.7 1667629.1 734167.3 1747382.2 4239450.2 4680337.8 529433.4 3529266.9 3795894 2438471.2 2420925.5 5824852 3432717.5 2353582 5067429.1 560242.4 1994592.2 1874153.1 4068004.9 5178071 1050308.7 715415.3 1775128.4 1282325.7 4416328.1 2739984.9 707977.2 1489128.9 398759.5 2968168.9 651300.6 895729.1 782812.1 2320475 342263.4 404117.9 4156784.7 661362.3 4506041.9 208555.7 2293023.7 882894.8 1823531.3 2461102 4075305.1 3403870.7 1419343.4 1205680 2036864.9 5512250.5 900292.6 1826653.8 1530602.7 1935853 1287602.3 2011001 945936.4 877113.8 787461.1 4663145.1 406916.9 2109838 1129012.4 2568397.5 1230214.9 700591.8 1591469.5 1324664.9 2880148.5 3611787.4 1613008.6 143864.6 668254.4 6463448.4 1348405.5 1309295.6 1252943.9 580851.7 964146.3 2483340.3 5154610.4 3682125.7 1444093.8 778843.1 122.8942_28.4 - - - - - 122.8942 28.4 4 122.9676_98.2 4239318.7 2991150.7 3673547.2 1268057.7 2678045 2203269 1385316.2 2215842.4 2822838.4 2308167.1 2143283.4 2637043.4 3326096.9 3081387.1 2391573.9 3769650.1 2194316.7 2086499.3 1935559.5 2028796 3181775.3 1964639.6 1452000.8 1972554.1 1996111.8 2203212.7 2821091.7 1659812.9 2765874.3 1459232.4 1936110.7 949559.8 2237494.4 3001959 3036185.3 3634196.5 1687325.4 2572877.5 2549421.5 2818178.9 2697299.9 2845145.8 2400710.3 3234785.2 3118248.4 2509877.3 3486162.6 3590920.1 1620824.3 2508154.6 2255200.1 1517928 1303959.9 1304762.9 3080432 3138827.9 2273198.7 2964685.1 3432901.5 2397381.1 3587805.6 3134352.9 1691053.9 2200517 4029615.2 2476626 2115101.1 2632289.6 3146694.6 805730.2 3866276.9 2551105.3 2613236 3002999.1 1224002.5 1201427 2714176.7 2606361.2 2734725.5 2633188.2 2859151.7 2162487.9 2328724.2 3296053.2 2088937.2 2159269.8 2670478.9 3502760.4 2154450.4 2164589 1523678.8 2460706.5 3391449.8 2397745.9 2566895.6 3558540.9 2813789.7 2139900.9 2189522.3 1970477 2115692.9 1657795.9 2136048 1798121.6 3067602.4 3075895.8 2379986.3 3442227.3 2908623 2384314.2 1714880.5 2889884 3553952.4 2579268.1 2548301.5 2881315.5 2182650.9 3754687 1803950.5 2676730.4 3759293.5 2142870.3 2872605.2 2122385.7 1416317.2 2210315.2 3047691 3993536.7 3268939.3 1306009.4 3035499.8 2241678.9 3794877.3 2960629.7 2157845.3 972803.2 2888031.6 2343575.6 2194046.8 1877949 4033942.1 1144437.1 1073785.6 1923649.3 2159174.6 3664261 2502195 1911575 1962699.2 1486469.2 2338531.8 3000753.8 3322826.4 3518791.9 2517867.5 3517836 3603333.3 2456573.6 2589160.3 2170139.2 3300352.4 3427549.3 3487959.3 1476209.5 3413664.9 2518733 2400403.4 1099386.9 3531780.7 3712419.2 1873112.1 1401334 175127.1 2481631 2388516 1708778.4 2379219.9 2265121.6 2349367.5 3436756.8 2425951.8 1875263.9 2851883.4 1584866.1 3281367.8 2233708.7 2279804.1 3277748.3 2857235.6 1773168.3 3442754.4 3509094.3 2342925.2 2559234.7 2230342.8 3340540.7 1981903.9 2745652.5 2408410.8 1706776.3 2764866.2 2948511 2901372.8 3148756 2197449.4 3099875.1 3336000.5 1637091.6 1501847.6 1611918.3 1626330.1 1676198.4 1835117.3 1878764.7 2055066.2 2117209.7 2154850.5 2080880.8 2457656.6 2334144 1510284.3 2391851.1 792001 1546554.3 2553590.7 2800359.1 2544731.1 2833165.1 2987000.3 2988295.2 3004944.2 3102230.1 3473990.5 3495825.2 1646558.1 2494405.6 3657837.6 3300986.6 3341338.5 3678418.8 3701180.6 3504846.8 3519753.7 2279616.6 1462548.3 2660226.4 3644850.8 122.9676_98.2 C06189 Cyclic 23-bisphospho-D-glycerate;Cyclic 23-diphospho-D-glycerate;Cyclic glycerate-23P2;cDPG M-2H Unique NA 122.9676 98.2 4 122.9696_18.1 0 0 0 0 33313.8 0 1051797.9 143591.8 0 0 1002300.4 741059.1 864276.5 274391.7 1111674.7 2510375.4 373854.7 0 0 0 598503 0 1365754.3 823264.2 231340.7 0 0 235024.5 0 1033717.9 0 308707.7 3566730.4 1497798.8 1740675.2 1068575.5 1753562.9 115398.9 813379.3 3412875.6 3883164.6 1216366.8 2141934.3 0 382485.5 477186.6 0 489646.7 0 0 0 227604.1 270165 257468.8 318046.8 1176911.3 215799.2 157280.6 244699.6 141891.8 156514.9 201558 250544.5 165449.9 169605.6 252345.7 249852.9 3540498.2 353513 201581.4 218567.8 128285.7 101681.5 133916.4 284400.4 278882.8 171945.5 160670.6 170736.6 116337.7 147393.8 248925.5 1496993.3 2686695.4 1949326 251635.6 2383223.8 150939.8 284029.2 189132.6 892569.2 3086694.5 103404.8 104133.4 787200.4 158076.5 165908.7 267929.3 193144.2 202130.8 0 0 0 0 0 0 0 0 0 0 0 0 0 318761.4 0 0 1671253.3 1219886.3 0 808543 0 441161.1 1417796 0 542424.2 170017.4 2532515.2 1116635.2 1548174.1 0 0 508411.3 1088377.1 0 0 779725.3 0 1976351.6 0 436650.8 1501156 0 321412.3 1421088.6 768023.6 0 0 0 0 0 0 0 2397049.7 928254.2 229993.9 3376809 2083351.5 2721020.4 3486168.4 361993.2 1040668.8 355909.4 2386819.2 2089478.6 3180874.5 6904672.3 717621 155006.2 1349156.4 807567.6 117024 552361.7 1071898.1 0 0 2231351.7 176936.1 0 0 0 118366.6 55537.3 270856.3 25056 334993.6 0 0 180184.7 0 489403.1 0 335641.8 77941.7 0 0 22075.9 0 0 0 217761.8 223039.1 211096.4 200922.9 214654.1 225892.4 212801.8 563774.6 223119.2 225554.6 692407.5 235158.1 237243 12348163 237196.9 223089.2 224276.2 229721.5 217592.2 221231.6 218787.9 222741.2 214366.7 231386.1 220813.1 226467.2 217204.9 378024.8 355229.9 319413.4 213986.7 212035.6 221573.4 209213.2 355451 808788.7 396163.7 215222.3 216869 964007.8 221070.4 213219.6 377565.4 592844.8 218943.3 232494.8 220335.9 628518.9 122.9696_18.1 - - - - - 122.9696 18.1 4 122.9755_295.3 1296753.4 3005654.4 997348.3 1353944.2 1150484.6 792387.4 667837.4 796340 1312392 1067985.3 998786.8 1219046.4 1701183.3 371672.6 713198.5 1082804.5 532079.6 439287.2 1132455.3 1385200.1 477661.4 1129750.1 703781.2 1476516.9 1138458.7 1596543.5 366849.6 1002152.3 1201797.1 1022232 836089.9 737830.5 1002388.6 922998.6 879033.1 490332.6 1456365.9 1532549.4 654067.6 1061103.8 396469.6 935405.9 1281278.4 1664730.2 873361.4 516873.1 819876.4 875293.9 1307382.8 784507.1 620097.4 1035959.2 1258907.8 770482.9 1550313.9 466169.8 1447512.3 717951.2 1851173.6 442430.1 1184414.1 845157 590233.1 668589.2 572341.1 1495054.7 961450.3 771068.1 2042008.4 1485801.5 962175.6 477655.6 604080.6 841846.6 547487 651701.3 934802.7 791489.2 1386204.9 1084395.4 1228027.8 729873.2 639441.3 832924.8 1937848 1114201.2 673863.2 1078766.1 897485 922966.6 1275619.7 690288.2 997352.1 931356.5 641457.6 807473.1 2412858.3 645918.2 977723.7 1032184.2 703731.8 965060.6 1127510.6 646471.6 841914.5 547417.1 535931.2 902939.6 593412.7 702175.9 744956.8 611814.1 718004.2 994931.8 771597.1 713047.6 692887 1413877.8 760826.8 793134.7 714895.3 674231.3 1188080.9 1451099.8 471014.7 548955.7 1242396.6 1413472.7 845503.1 1170048.3 889888.8 859909.3 721945.7 1757183.6 1632942.9 751965.4 1818116.8 1818588.9 1711700.4 927767.4 872890.7 884130.5 1063883.7 748043 697248.8 814805.4 935565.2 1120674.7 1293811.8 614459.5 561987.5 629608.9 627857.8 400194.5 1816559.2 876435.1 1132959.3 1538772.4 637987.9 758140.4 498951.3 828167.1 1105874.5 1551237 1118971.3 1562861.5 433689.4 1156367.7 1858754.6 1402094.6 594141.2 722794.3 825395.1 1864773.4 775700.8 551776.3 335513.5 667800.7 1599368 1071775.6 299920.5 898400.2 711441.3 1117087.6 1097768.1 1559403.8 1414388.3 1782204.4 554500.7 1526144.9 827601.3 616589.5 1341280.6 2196655.1 1485509.6 718284.6 1330928.4 765386.2 953359.2 1359196.6 1500064.9 590765.9 896054.6 969051.8 494556.5 379956 1097390.9 655778.7 616739.1 991435.5 1363758.4 1937800.9 2537675.6 680137.5 938790.9 628135.9 2295197.4 614148.8 657056 517076.1 1624282.9 1423678.9 651917.3 1007224 950598.4 1360871.9 1689510.4 672948.2 1300853.3 666719.6 812006.7 1610877.4 899827.5 587144.1 1494381 632234.8 885673.3 896586.7 1010348.6 949236.6 761680.9 1284184 730395.4 1873977.3 726408.3 1165492.3 813391.6 122.9755_295.3 C00593 Sulfoacetaldehyde;2-Sulfoacetaldehyde M-H Unique NA 122.9755 295.3 3 123.0432_38.9 0 5284608.9 4861622.2 4959477.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7178536.7 7543760.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4102005.9 4519973.6 8694207.2 8492751 12017776.3 11082386.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8472338.2 8488905.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5130098 5087361.8 6367021.4 8401157.9 6033009.3 6226679.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5721560.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4512802.5 6026747.4 12105036.2 7518822.7 5598290.1 3678262.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8927012 4148170.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4450751 4418058.8 8365892.2 7735662.4 5953711.1 6295111.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9928715 9108106.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3409620.5 3721610.3 3609428.7 0 123.0432_38.9 - - - - - 123.0432 38.9 4 123.0452_19.9 112375.2 68106.6 0 0 410838.5 968149 0 0 0 0 0 0 0 2080269.8 0 0 0 1738589.9 0 0 0 1247893.9 0 0 0 0 0 0 1426141.5 0 0 0 1182760.5 0 374166.7 843008.6 914015.7 0 1846569.4 0 0 1173412.1 0 0 0 0 385376.4 1396541.1 0 0 0 0 0 256786.8 242474.6 252908.8 0 0 605618.7 689452.3 0 0 0 247470.5 0 258712.6 0 274143.4 304950.1 233914 223381 273675.5 238276 255608.1 0 0 255490.5 252355.9 255516.6 0 246029.9 260879.3 3305276 0 0 236052.4 229156.1 2228290.6 0 1342530.5 2009601.5 306565.3 539166.2 256818.4 265053.9 261764.2 261564.6 0 253118.3 1267552.5 0 0 0 666479.3 55981.6 872738.2 1735560.2 603003.1 36857 53425.7 0 32940.2 0 1249789.5 41291.9 0 1605518.2 0 1769865.5 0 52596.1 0 0 0 1480459.6 38802.3 1413435.1 0 82371.5 25801.2 0 0 46723.6 20197.8 0 742300 1551118.6 1200065.7 0 106499.1 47243.1 0 83117.2 0 61843.3 0 0 0 0 0 90069.9 514897.4 78092.3 241814 87566.2 76542.8 0 258758.2 70398.6 154670.5 0 0 0 161395.4 322652.6 733483 0 1422012.7 1008046.4 0 0 2293922.6 0 0 932280.4 0 84144.7 207537.7 1984072.9 66242.2 684972.7 1168498.8 1662161.3 0 74884.3 62538.2 0 2696779.9 0 96661.5 0 45612.7 0 282227.1 0 257285.3 0 475413.4 0 1666926.6 0 0 92205.5 147570.8 62743.4 0 75892.9 0 363772.1 0 1540550.5 475711.9 0 0 729789.7 0 1177000.1 141826.8 207833.2 2896475.4 104509.7 548572.4 0 0 143187.5 0 129096.8 1137170.6 0 0 0 141461.1 135603.5 167330.6 1557989.7 0 0 455594 799286 0 905082.6 0 131982.2 126038.9 92016.4 0 0 123.0452_19.9 C00727;C01502;C02323;C02923;C03351;C06730;C15572;C17467 Orcinol;5-Methyl-13-benzenediol;5-Methylresorcinol;35-Toluenediol;35-Dihydroxytoluene;o-Methoxyphenol;Guaiacol;Catechol monomethyl ether;Salicyl alcohol;Saligenin;2-Hydroxybenzyl alcohol;2-(Hydroxymethyl)phenol;23-Dihydroxytoluene;3-Methylcatechol;3-Hydroxybenzyl alcohol;3-Hydroxybenzenemethanol;4-Methylcatechol;34-Dihydroxytoluene;12-Dihydroxy-4-methylbenzene;4-Methyl-12-benzenediol;Guaiacol;p-Hydroxybenzyl alcohol;4-Hydroxybenzyl alcohol;p-Methylolphenol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N;InChIKey=CQRYARSYNCAZFO-UHFFFAOYSA-N;NA;InChIKey=PNRKIXSZTUCIJN-UHFFFAOYNA-N;InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N;NA;InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N 123.0452 19.9 3;3;3;3;3;3;3;3 123.0484_24.6 14435138.9 8234978.6 9933976.6 10220968.1 19781993.3 8554844.6 9369994.9 9030865.2 9328078.4 8536237.6 10155210.6 9615023.9 12057322.7 10069256.5 9900818.4 9967457.5 11742891.4 8799375.6 8525871.3 9886317.7 11846729.2 9252123.8 10802664.8 9978489.3 9701139.3 8082409.9 6393378.8 9052321.1 11293618.9 9865197.7 11406934.8 10283594 8492914.8 10489712.6 7341148.4 8738864.1 10745473 10095432.4 8617558.8 10374955.4 13872633.4 8939285.7 11288399.3 17629665.4 14518365 12192179.7 18679087.4 20102879.5 7719689.4 7502661.5 15428500.4 10297230.3 7488766.4 5647908.4 8881904.6 11871246 11271901.2 12111756.2 11144120.8 10718879.7 9189182 8701253.2 12349152.1 6669600.5 8242124.3 14204305.3 12719628.4 14101086.1 13395742.5 12108951.6 8586839.6 9239143.4 13699146.7 16752116 5912639.6 6707644.7 11528114.6 15675121.1 13149805 14323180.2 10961539.3 15965113.8 14816957.1 13424803.6 11813223.1 10849271.5 12484878.7 10249402.5 10248597.6 10612050.5 10984565.7 8970949.3 11979680.1 14994894.8 13076893.5 10156928.4 13095041 5433826.4 4460230.6 6761796.7 9265096.2 6320250.5 6557510 4898140.9 10267971 9500843.5 12634429.4 12047678.1 13124464.3 13813251.3 12084819.1 8442195.2 10592560.6 9648614.4 13350264.7 13733534.5 10416180.3 9775398.2 8688516.7 13032976.3 10979544 9915280.6 9649905.3 8470132.7 12334034.9 13264214.1 7641314.3 11459338.8 12203691.7 12189426.3 9827126.8 11278809.4 11430662.3 7659031.3 13061955.6 9194439.5 9962059.8 10687753.3 10696811.2 20227117.8 16755857.8 12088438.3 13855986.2 12786034.2 13227493 13992166.8 9341291.5 10557920.3 12487927.1 8768935.2 8008390.1 4671297 9957855.5 7891632.7 11556092.6 7545142.8 12655430.1 10085090.9 14895963.6 11558687.1 11835897.2 14004358.2 13236438.5 14572103.9 8165500.3 12289700.1 13948600.1 12765687.6 6782665.6 12843425.7 15155870.3 9125394.3 11223051 7429369.6 5136162.2 14525208.4 13881488.7 9136265.3 9535712.3 14599478.2 12376544.1 11919270.8 8588058.1 16698647.3 10852400.9 10175838.8 8192059.7 7791116.6 12727848.4 15764562.9 13739058.1 11926555 14598118.6 9159747.5 8552172.9 10311174.1 8194847.3 5914447.1 7126901.3 9942833.7 6899714.6 7168459.8 9861590.2 7633188.9 10645657.5 8535855.6 12456489.6 11510092.8 9803975 15205365.1 14952582.2 13265679 8085363.7 14306275.6 13530664.1 13607743.9 10965290.7 12185990.1 15143504.6 11368291.7 14147637.1 12844521.8 9051579.8 8210083.1 15005361.7 13047713.3 12447954.1 11863663.5 12638518.8 12550678.4 14276605.8 11736971.4 11554687.3 11759648.8 1991181 13100671.5 6840042 9240928.8 12535964.5 12563355.1 6197305.7 9687631.9 11968616.6 5223057 5676379.8 8066653.9 10772543.5 123.0484_24.6 C07423 Pentobarbital sodium M-2H Unique NA 123.0484 24.6 4 123.0485_134 685137.1 696465.4 515634.4 420408.3 1521561.7 355990.8 731355.7 512990.4 764986.8 696369.2 779820.9 959868.4 770897.9 604416.9 848020.2 809556.6 982509.5 626322.1 719458.9 696269.4 544728.8 1197831.4 908511.8 982643.3 491226.1 541194.4 503660.5 688357.4 690210.9 711403.2 661403 489143.3 551971.9 994112.8 904901.1 798241.1 812006.4 860253 795997.2 1421222.2 728248 1200895.9 665963.5 0 553753.5 1743242.3 0 2409501.9 632456.6 681729.3 1295805.6 651164 414930.8 151842.1 462043 579250.8 385737.4 1043093.7 1581861.8 637938.5 490344.7 1199657 1331653.1 1032233 1402676.7 980197.1 816474 1253711 875209.5 1235682.1 722395.5 0 748656 1094849.8 728614.6 276105.1 494831.8 755060.8 1294291.4 1240250.9 1557046.2 848219.5 1142542.8 616649.3 805968 509061.2 504015 694765.6 1082516.7 568674.6 1262315.1 640309 626912 688366.6 737134.7 1289901.4 1432059 474860.4 544354.3 282242.2 494044.4 313262.1 182459.3 519636.3 441060.6 683087.4 551272.7 996723.3 510429.2 1346910.2 887253.9 900403 973801.7 1239287.4 1555746.1 993876.4 1225550.5 1225399.6 695687.9 543742 494525.3 940574.9 664564.4 661382.8 637290.4 1111683.6 779089.8 1377768.2 501645 443695.1 1139416.8 555493.4 1053011.1 600771.4 2114347.7 559208.7 774302.6 991536.6 736978.3 721058.6 969057.2 696936.2 969980.3 1047510.9 722778.6 1168247.4 607715.6 1075638.1 1163207 806150.4 955753.4 669801.1 767622.9 659753.7 765775.8 555860.3 1018163.7 828154.9 1595856.5 590650.3 1344299.1 2140791.2 1132710.7 472873.3 751758.4 802293.5 331617.2 781063.4 447411.5 671409.3 439944 583893.3 381978.2 649898.2 677957.6 1292059.6 684258.9 594902.9 723711.9 753867 511940.6 641063 1126272.6 0 1407511.1 1428671.9 960329.6 553543.8 1605066.5 684240.3 0 993385.2 1113368.7 723742.1 451142.2 522708 860751.4 576682.8 660436.8 1572691.1 341639.3 282525.7 1117367.4 1152355.5 462954.8 949669 166262 0 635528.6 950517.5 1130874.3 985116.6 733244.8 1011107.6 1212765.6 507450.2 1210669.9 540679 1087202.3 813459.2 1138434.3 1081996.1 946218.7 523587.2 452288.2 898780.7 1149031.3 508712.3 407759.1 877118 779480 1318382.3 976314.3 1043796.5 617309.7 486962.5 515292.1 996837.4 454663.8 0 1260740.2 757836.1 161182.2 589835.3 605655.3 996505.5 1778316 123.0485_134 C07423 Pentobarbital sodium M-2H Unique NA 123.0485 134 4 123.9493_25.3 5164979.6 1335015.8 1202246.8 1310375.2 3070444.9 3855861.1 4889773.5 4749544.3 6612541.7 5726685.8 5235330.7 4086684.6 3392407.2 6685952.8 7130185.6 5900430.2 2898366.1 4690284 6787957.5 6642416.6 6348770.8 2854545.6 8198747.9 5584982 6035105.3 1189377.9 1119783.2 5924324.8 3305809.6 3371784.1 6935899.6 6955741.2 7619513.6 5393140.3 7150432.1 7560471.2 7089065.7 2821917.3 3696318.9 7946990.4 6873694.5 7442886.4 9273684.8 4996551.9 5526969.4 5587127.6 4653758.5 2596571.1 4506562.6 4168597.5 1086042.5 1566486.5 0 0 7492627.6 7797930 2979518.4 6324312.3 2885254.6 6680657.3 2793686.8 5085793.5 6780252.3 6664141.9 4215609.8 3210563.1 4983706.6 5207522.1 5064698.9 6757880.4 8188590 5188199.6 5769252.6 7265989.3 2264364.6 0 3489335.2 5316389.5 6744668.4 4672367 7000408.2 821069.6 2755366.7 6691425.6 4725877.8 6392385.2 4669890.2 3465539 6904963 6578185.6 7481072.7 5568365.5 5022829.8 6488616.8 4902008.1 6883363 6074236.2 519112.5 550103.3 827236.1 676551.7 977125.9 833042.9 3705328.7 3203034.9 5203052.9 4847920 6917115.6 1278517.1 6670667.3 4571816.2 6690044.2 5624530.5 4481657.2 4874228.1 5662214.6 6083334.6 3118887.9 6669657.8 8499147.8 5362756 5518466.8 6891651.9 1182313.2 3241461.9 6931512.1 5004061.1 3078822.3 3189500.3 3695104.3 6339165 5681753.5 5480273.6 6290107.1 8073436.5 6889961.7 4729889.7 0 7079168.1 6656550.8 3808741 8311335.1 5912260.4 7162858.9 4689878.7 7134090.1 2462639.9 4692477.9 1129627.6 2291507.2 2083521.2 6376895.6 3928964.3 4912434.8 7253411.9 6810352.4 5805139.9 4517580.9 6669170.3 2466222.6 7301413.9 4556288.5 3193029.3 740416.6 4990196.5 7457870.4 6633528.7 5919274.3 6053532.6 2526672 4715456.5 4763176.5 7926350.8 4057291.1 6479114.9 8086616.5 6570805.9 2678980.4 8120280.6 5586232.7 9660830 6452936.6 7278025.1 5341325.9 803463.6 3453623.1 5852153.5 4262345.2 5958261.9 3127588.4 6473863.8 4447748.9 3099381.2 4600591.9 3416727.4 7900160.3 2836783.9 3542525.9 743108.6 781510.8 1019170.6 1024526.1 6839390.6 8108417.2 4937506.7 5717315.9 3858311.5 5650297.1 3694078.2 5520402.7 5328972.7 6642750.1 5705011.1 5463234.7 5964465.2 5636693.1 6831103.1 5038679.4 3110264.4 5274718.3 3784968.1 6952057.3 823531.2 658695.8 7513319.7 7196897.9 5302454.1 5578866.2 7327822.3 3894219.4 7103164.6 8645940.3 5943144.7 2572840.8 0 5860438.6 3821545.9 5607208.2 7512891.7 4899627.9 7351253.6 5084031.8 3579180.4 2995239.4 4298262.6 1241350.9 6943503.8 123.9493_25.3 - - - - - 123.9493 25.3 4 124.0016_167.5 713039.9 575995.9 271052.8 452834.3 232540 495553 443368 641511.6 625966.4 650531.2 417256.9 585815.9 439680 368995.9 834937.8 618124.4 509031.1 753906.6 716044 682123.2 898656.7 668723.1 703134.2 758211 814443.9 617326.9 612364.7 689677.5 275791.4 673692.9 555188.1 562850 169770.4 696092.8 291533.3 534412.9 762525.6 362774.5 362942.4 336934.8 303716.8 346286.9 298260.4 331973.1 240876.8 200583.3 275991.6 244170.1 227046 245834.4 275891.2 103222.7 233242.3 354936.3 471218.5 583362.8 572314.7 875706.3 558929.5 561448.9 487603.1 400999.1 606513.6 274979.7 427526.9 415937.8 647769 362468.3 569091.7 448027.8 334380.4 470657.2 521478.1 612536.6 91236.9 245339.6 275943 309079.5 625128.4 537744 466450.5 304262.3 424839.7 783741.4 611761.5 636045.4 556560.9 372563.7 448486.8 347016.8 440161.3 561714.4 368933.4 344970.2 477774.1 355343.6 904127.3 344399 462461.6 400845 356849.9 294032.4 419304.7 345955.9 396755.3 410960.3 135166 663151.5 527186.1 336370.7 339989.4 391997.8 472564 607297.9 427430.1 555953.1 404217.6 628057.7 387434.5 490176.9 367827.4 793782.6 667286.6 458126.8 543601.8 666284.5 195758.5 789493.7 734751.4 404340.1 289010.6 737146.3 354325.9 468757.3 344119.8 418031 338254.4 631966.8 328909.3 616579.3 368595 548495.5 573867.9 271791.7 252615.6 395747 180650.1 444584.5 83908 307244.2 124218.5 384281.4 485351.6 793497 410528.7 760959.9 592193.9 587726 310412.9 282144.5 619645.8 200448.4 307442.3 639061.5 500452 634840.3 752428.4 536224.1 78965.9 794261.5 636550.6 537740 497240.6 192738.9 415176.7 399731 384355.8 481931.1 430071.9 510189.1 428650.1 474666 702937.8 534757.9 317403.8 756426.8 146867.4 691360.7 137940.3 538642 581473.9 429091.7 441970.2 503473 366850.1 482150.6 515191.8 481339.5 186221.4 497502.6 234670.5 214964.9 320594 351782.6 119025.9 410389.4 294432.2 787356.4 581740 345395.2 539271 528741.4 676866.7 350683.3 195857.9 568165.8 481099.7 334645.4 503503 644585.8 509304.1 638390.9 309423.6 123639.5 224829.7 460485.1 347807.6 577478.6 762729.9 335958.5 413139 782145.3 250757 728471.6 418655.2 507770.3 607865 517722.2 697051.1 895717.4 512722.8 553461.3 335190.6 618771.9 313781.8 408168.9 497303.2 124.0016_167.5 C02193;C11822;C18660;C20249 Pyruvate oxime;2-Aminomalonate semialdehyde;2-Ammoniomalonate semialdehyde;Heptenophos;(Z)-3-Peroxyaminoacrylate M+Na-2H;M+Na-2H;M-2H;M+Na-2H Multiple NA;NA;InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N;NA 124.0016 167.5 4;4;4;4 124.0074_22.1 4397048.1 38109360.3 5213140.8 5241357.3 7961626.9 5303910.1 8081404.9 6334345.2 8915491.4 18291599.3 6496070 5499403 10029282.4 7693650.7 5234401.6 7862574.7 5605236.6 10157255.9 7118717.6 12796281.4 9634403.2 4304427.3 8162731.2 5771194.9 7991238.4 4690273.3 4964773.3 6179886.6 5982569.1 7940745.4 5850248.8 8204185.6 7648134.4 7634356.2 6929129.8 6389503.6 4424962.9 7234928.4 6685652.2 9171983.1 4737612.6 4830242.9 5555109.3 9488200.8 12000151.7 6640773.6 9419481.2 7678824.2 5139477.6 5045244.9 38875061.2 41422912.6 5474209.5 5765208.7 5794624.3 7023863.3 8487767.8 8814908 6370655.1 8231763.3 7282206.7 4950110.5 10917068.7 5400725.9 6167377.1 7446304.5 8441123.4 6088832.1 9119832.1 8321803.9 4612198.4 5365852.3 5398026.1 9218412.4 5760629 5271764.6 4375021.2 6337596.8 6760433.9 8682641.5 6528328.7 10561065.6 10148654.6 11250741.1 8019775.8 7452183.1 11483521.5 8459620.2 8419604.9 5376235.9 5927664.1 4836905 6769740.1 8000751.3 5595648.8 6048335.1 11926155.8 4853549.4 4758980 37347263.3 36514587 5034985.3 4955295.2 6529733.6 12911161.1 10698950.4 6157846.8 12541881.3 5142032.4 9493881.9 6886772.9 7293701.3 6759728.9 6655858.6 7199979.4 10822061.4 6249403.3 6287812.2 9270753.1 8153244.6 6586007.5 5062986.8 7875643.7 5433115 7405196.5 10013069.4 5656264 8501510.2 7281026.1 7652187.2 7632419.1 8767345 7628359.2 6704340.2 8187468.5 5989289.9 5862809.6 3349252.3 7861737.3 4389630.8 5287861.2 10709240 7008421.7 5212862.2 6633457.3 10442115.1 6627947.4 7190120.8 43025851.1 33569380.7 4469500.8 3446138.9 6718532.6 5709571.5 4068552.1 5066082.5 5082275.8 5365090.7 5103422.3 7268059.1 8261938 8925202.2 4508274.3 5627091.5 7410183.6 5275484.7 6017738.7 10657827.5 5668166.6 5771650.9 6298396.7 5727653 7167613.9 5566407 4368698.6 5968261.6 6467173.4 9598569.7 7671866.5 10725473.6 6987774.4 5583510.1 7946454.8 7831490.4 15297055.1 7252351.5 8478327.8 5728703.6 8980743.2 10195064.7 9602399.9 6899879.8 8574527 20951836.3 9390210.7 9486983.4 6230332.4 3829988.8 41014757 37158724.8 4356032.6 3956496.2 8874579.7 5472469.7 6022597.1 7234557.3 8173002 6048866.4 8045099.3 5226538.4 6939457 7129305.2 9917592.2 7136092.7 8466316.1 6814500.2 4591592.3 7878491.3 7964948.6 5742133.7 9312457.7 9833360.6 4884844.5 5223958.7 5927547.9 13368835.7 5879001.7 8483532.7 6017850.4 15009605.8 9339008.2 19331668.1 5913534.8 6040823.8 3433962.2 6374104.7 7935790 8790816 6084938 6620346.9 7025550.7 6162642.8 9152305 3662710.2 4113878.8 37633437.1 4246168.7 124.0074_22.1 C00245 Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid M-H Unique InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 124.0074 22.1 3 124.0152_20 825362.3 0 392796.5 417268.1 1193710.4 750812.3 326105.8 709406.6 631491.9 1190381.8 400605 791371.8 863751.3 643745.8 259998 209676.9 671006.1 1319983 952790 657749.9 1271916.1 783712.3 377197.1 434415.8 502129.5 729076.5 412805.1 324747.1 1339351.8 353474.4 531554.9 834519.4 180976.6 510123.1 561308.2 242015.4 503732.4 209195.4 520038.4 745652 0 500258.6 293851 328882.2 859624.7 671175.8 506981.1 937182.2 187742.9 369602.1 826005.9 1169523 1184549.1 2418920.3 540959.8 436480.9 418604.7 440580.2 460331.5 531626.1 602220.8 809901.1 466053.7 445052.4 572152.5 432086.6 500035.5 380655.1 564463.2 596333 641001.9 480943.4 481863.2 463779.7 1402167.4 2305306.3 407399 661727.4 644963.2 481164.9 636304.2 576840.3 852610 291705.5 404064 408210.6 398300.7 483217.6 526020.7 500318 331111.8 452414.2 321261.3 313775.2 232035.4 630223.3 400519.4 346195.4 385204.6 962161.3 1130182.5 393408.5 407828.8 503563.6 593340.8 465734.5 568114.5 574827.6 492093 701356.6 624074.4 458470.3 603273.8 579225.4 604747.2 600743.3 599470.6 575603.9 420624.6 464151.4 487800 718848.1 616769.2 476524.1 575196.8 452134.5 881068.7 546937.8 562079.9 567023.7 400743.5 492284.9 648306.6 454414.3 405175.1 461903.9 539672.6 461089.5 484502.4 412667 626665.1 529925.4 517297.8 412585.8 601212.6 572521 2680696.1 435631.5 2569938 596360 1033016.8 0 774367.8 340632.7 169144.6 41628 0 1024816.3 726270.8 311442.3 428596.7 753664.9 488288.1 271778.4 475291.9 1650418.3 177868.3 310373.6 308769.6 250973.6 328131.1 544224.5 490597.7 420242.6 145515.6 524374.3 1196354.7 659126.8 844939.6 981970.8 564557.1 910783.9 284881.5 514125.5 970852.1 607022.9 520513.7 435536.9 1131538.8 282608.5 632970.8 700998.3 1247248.5 993431.8 854565.4 871871.4 600272.2 1004525.4 657876.5 621450.2 903453.9 401114.9 1045348.1 417232.1 295576.4 1019591 662417.8 495711 835199.8 362655.5 420011.5 322692.6 1251254.8 394329.8 947085.3 432434.9 679887 1155927.6 530397 278831.3 751425.7 711235.3 1371170 113987 822488.7 1526528.8 961386.5 619487.5 336586.4 1003770.9 1616938.8 648040.5 401004.6 386357.9 6279.5 245264.4 525630.1 629132.1 189917.7 336163.1 225593 236915.1 672142 130686.8 162626.4 608340 158658.4 124.0152_20 C01691 Diflunisal M-2H Unique InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N 124.0152 20 4 124.0403_294.2 559050 278621.5 761728.4 416161.8 1920288.2 520872 1364313.9 0 263457.2 931032.6 608466.6 474025.6 957415.9 1205561.5 1181846.1 1962095.4 342471.2 1002897.3 991605.3 488474.2 362116.3 354453.9 446361.7 1214832.3 578209 956777.6 795391.6 1976038.8 305390.4 723236.6 707812.9 641596.7 1255115 677730 718320.1 1214601.5 1078389 844226.4 670591.6 817397.1 651638.3 868024.8 1430736.3 1484618.4 811415.5 712673 758206.2 804037.4 513472.6 607696.1 957355.1 852829 1451148.2 609294.7 1082283.3 490695.3 1485617.8 1372005.4 779228.1 2004500.7 1097644.2 737186.9 612183.9 731507.4 1107522.6 657870.2 502190.9 433752.6 667872.1 793796.3 1122563 1766765.3 756193.6 1101084.9 525564 412637.2 728923.4 342052 843261.2 801098.2 490412.3 387565.4 842528.2 759670 532012.8 720822.8 607685.1 439568.1 415895 1075928.8 714065.2 1300278.3 673571 467973.2 1467965.2 1162885 920543 822589.3 1081236.8 695482.2 590628.3 566656.4 859318.7 571962.8 592529.7 950063.3 498042.8 855381.1 882800.3 1101727.2 504668.3 987774.7 754655.8 611500.2 1154518.8 605579.8 972138.3 1280069.5 909140.1 967108.3 575355.8 810401.9 666675.9 957147.4 627892.1 800502.5 973830.7 605553.7 732440.4 597588.4 610805.5 951711.1 1977902.3 782002.8 441708.8 409825.3 603194.3 2659118.4 585508.7 1164589.3 585387.3 913389.3 702411.1 664021.2 620417.4 898299.1 537763.1 978310.3 624663.2 530777.2 722157.7 471841.5 598232.7 478582.4 1731878.9 387216.1 700925.3 655967.5 310842.6 457428.4 572576.4 572984.3 444608.1 898888.4 574361.4 1931823.8 398795.7 892157 591682.3 633948 1680928.2 733653.1 898385.4 774053.5 651459.1 496561.6 1556759.4 533675 2087909 633782.5 1093244.5 635670.1 1040909.6 1562538.3 831843.9 642945.3 1318777.4 980489.3 843969.3 870754.5 728598.7 794685.8 1096430.4 1299177.7 1472251.2 987576.4 1081270.2 460511.5 796378.3 476591 312587.5 616283.1 1157011.9 1124051.3 699839.2 683625.5 2016612 594524.2 724689.3 1762744.9 659696.8 850502.3 1161992.2 644424.1 1784759 633347.3 1253295.8 919797.1 1479905.8 607021.3 1148537.4 385514.9 608778.9 761886 1579634.1 490706.3 686335.8 433838.1 915826.3 1607701.9 778624.6 608985.9 628075.4 680347.4 338872 336941.3 580512.3 874289.6 1452254.9 1223642.8 568558.9 1432539.2 924585.9 648042.7 638087.6 541108.3 923929.2 124.0403_294.2 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 124.0403 294.2 3;3;3;3;3;3 124.0404_147.6 1450616.9 1396093 1615820.9 1198136.4 1617195.5 1451061.9 1029820.3 1231819.4 1089900 1365676.6 1039564.9 1046598.9 1376497.8 1526102.3 1282163.6 1655479.4 1852581.1 1270323.3 1649560.5 1167867.9 876684.8 1111337.1 795500.5 1234748.4 1835359 1830494.5 1703884 1719333.2 1800734.2 2121393.5 1346951 1873266 2422822.1 1996364.5 1790636.5 1797301 2780609.9 1643516 1812136.8 1540435.6 1957972.2 2523165.6 2622770 3267997.2 3086866.1 3344620 2129123.8 2338568.4 2565251.4 3675477.2 3501442.5 591935.1 1544484.5 1303486.7 830933.4 1475473.2 1141309.4 1010457.2 1038850.1 1154267.6 2027319.9 2529507.9 2079054.5 1352296.9 707722.6 340966 2318983.5 1505758.4 808154.1 1543060.2 2007220 341306.2 1700554.7 2067845.1 1284838 1543128.4 1957676.2 4076188.5 2181509.7 3171857.7 2266607 2789285.8 1529901.6 1613982.2 2022853.2 1816712.5 3089686.7 3747881 1243837.3 2072088 1558323.1 945646 1241547.7 4318782.5 3056322 384227.9 2587574.4 982373.4 2532525.6 3375536.9 2415267.1 1386345.5 2332639.7 3150336.7 422570.7 1327278 1035199.3 2155358 459263.8 2504276.6 1669868.2 2544982 1609820.9 1092445.5 2416840.1 1119751.1 1113569.3 1260565.6 633358.7 1447342.1 146778.5 2388249.4 3425547.9 2914128.4 3169435.7 1860632.9 12704.2 901945.3 3262583 3880171 882904.2 2719228.9 2187496.4 1633576.5 2118655.6 1303396 2629583.3 1791083.7 80866 2798748.6 2115882.7 3491204.2 2103376.8 2265058.9 2284750.1 1748535.1 624768.7 3213120.9 1138330.1 1488030.8 488299.5 1055311.6 1640076.6 2350727.6 1020285.8 470972 1793409.8 231877.5 1036319.2 1693007.5 1759449.4 1557860.5 1071760 789553.8 922560.9 3410436.6 751302.4 2596452 2610775.4 2179508.5 2164847.4 748764.3 1894681.5 1944668.4 1966782.7 3579878.2 2832753.6 1909900.4 1525080.1 2451117.7 1459523.1 3295001.2 4882239 1381269.9 2100561.8 511256.9 1956745.9 737807.1 2079145.2 761580.4 1744866.3 3097571 1022764.5 2362526.1 1615922.3 3524482.5 2663611.5 4096696 2003318 3079440.5 1207085.6 2096421.9 834011.7 2144919.7 1090276.8 3091562.2 795637.7 1094950 746936.8 282968 1300648.7 2075970.4 1053882.2 1932391.4 1964904.7 3409106.9 2031947.9 2083896.6 1920597.7 1967322.6 2670173.6 1756590.8 1518116.2 2566790.2 815662.3 1328566.6 4100581.3 2263578.3 2797962.7 1857658.1 360851.7 2112849.8 845764.3 2390776 2845474.5 304729.1 272742.8 2385243.3 2835129.1 488213.4 4120213.5 1531567.2 2302568 2083167.2 659374.5 3893229.9 2374647 124.0404_147.6 C02441;C02854;C14602;C14604;C16671;C18351 N-Ethylmaleimide;N-Furfurylformamide;3-Hydroxyaminophenol;3-Hydroxylaminophenol;Aminohydroquinone;36-Dihydronicotinic acid;4-Aminocatechol;4-Amino-12-benzenediol;34-Dihydroxyaniline M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 124.0404 147.6 3;3;3;3;3;3 124.9914_20.5 5882389.3 711097.4 1837119.8 1787586.1 779343.9 889960.9 490550.3 219442.9 640640.3 1715499.4 907501.2 1489880 646130 1282649.9 681740.5 285579.2 528516.3 655900.9 982695.4 474860.7 874826 964347 395315 196284.7 1080293.2 1530585.5 1790799.5 1197656 1362437.8 1081312.1 499048.9 279557.1 1395754.6 510690.3 1501686 1210772.1 288374.2 944246.9 679159 711650 361451.2 694869.3 628664.3 354379.3 1589015.6 805118.4 480585.5 354247.6 1693936.6 2355107.6 992602.1 1079188 3750641.5 3014919.3 682879 789610 832447.3 793290.8 693472.1 400075 985439.6 240101.9 925913.6 641951.6 658188.8 478284.6 1300071.9 277886.7 754486.4 723634.6 198319.2 990137.7 651893.4 813495.4 1892871.7 3028884.1 486086.7 808722.2 694992.6 349197.2 1936540.7 484868.4 732715.4 138659.4 1350370.2 1436930.4 1509211.6 502423.3 428125.9 372354.8 292700 1567553.8 254262.1 738907.4 177233.5 793777.9 1569478 2678098.3 2898109.2 784171 894002.4 1426984.1 1743112.3 728011.6 966956.8 1014249.2 672233.2 1079804.4 729855.3 910118.2 920049.3 5036312.8 969660 711103.5 694004.3 1366645.7 896859.5 559241.7 942477.3 613634.9 609685.7 688102.1 712721.5 1516289.2 868111.6 574308.2 750495.9 691768.2 692256.5 697084.7 816353.3 925830.4 826902.1 5771258.4 717555.6 1014237.8 554976.1 0 699444.7 609182.4 822115.4 1240855.7 547145.4 822750.5 666588.6 687169.8 1507718.6 1121225.8 867454.3 980058.2 2368616 4177713 901853.1 689124.1 833668.1 292398.9 242529.7 320452.3 301116.8 602208.2 3475270.9 618129.8 265204.1 510691.7 1095742.8 955128.2 384148.5 728135.7 567525.8 379616.4 422987.4 684987.6 1524662.1 2258639.9 2004485.5 218354.6 342360.7 733107 1110107.8 648254 654147.7 1469665.7 1094235 156212.7 1093170.8 665828.1 680264.7 454309 1072768.3 573494.9 472068.3 698924.5 762944.6 1061218.2 873511.2 886254 2866743.6 3450762.8 1182262.7 1067800.6 1442252.5 1602006.6 679858.2 563339.7 931277.6 598449.9 747258 735214.9 771547.4 823532.7 951613.8 738384.4 1403626.8 661243.7 541076.6 617490.3 636398 1019620.2 949122.5 693777.5 412041.9 1359716.9 2032010.1 1651915.5 742055.1 573246.7 685758.4 592669.1 770192.2 1131939.3 1145505 885429.5 867051.9 718968.2 0 606112.2 1136478.5 411569.6 763352.1 765335.5 665146 647841 414576.5 1774663 1535826.1 834190.9 6702398 124.9914_20.5 C05123;C19177 2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Dimethyl sulfate M-H;M-H Multiple InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA 124.9914 20.5 3;3 125.0011_27.9 16108723.9 25073882.6 9658847.8 9794385.8 7827514.2 7478056.5 9390319.8 9856759.9 6738670.8 7567544.5 6209012.5 5330863.2 10648138.5 5231317 5676321.4 7420640 5861633.4 10644682.4 7659752.8 9899612.9 6156712 6988559 9676869.1 5699956.8 5554098.8 9217527 9142964.6 5220808.5 7272633.3 7744182.6 6387122.5 13059570.8 5610643.9 4327922.1 7467674.4 4415781.7 6666013.4 3545763 8054936.6 10696890.1 5219015.4 5103213.6 6467188.4 6848366.1 5737371.2 6679884.3 7650461.5 7793726.2 9583689.6 9236868.2 21040907 24924586.5 11386699.6 10337948.6 7743016.2 8517904.8 6299166.4 7090346.6 8499719.6 11446172.5 8158039.7 7932432.7 8685573.3 7557962.7 8113585.7 4909368.9 10358072.4 6249508.6 7250033.6 7920973.4 6667188.2 6852982 7122383.1 6495649.8 8337072.1 9786477.3 6069726 7439368.3 8979862.9 5491494 8737974.7 9067274.7 7355041.8 8501558 2902680.3 6581808.8 4087283.5 4825641.1 12520836.3 3392083.7 9214759.4 12118182.7 7709854.9 4526692.9 5096859.2 5801706.8 5461677.8 10444902.9 9158698.3 21311304.1 19593004.2 8402238.9 8520129.2 5659206.7 7016440.9 8780934.4 7993222.9 10402946.3 6305197.6 6993168.2 6675909.5 6969636.7 7812043.8 7042897.6 6465053.1 5233769.1 5925649.2 5298578.9 8541249.6 5546221.2 7078686.8 4736444.1 7765369.8 8524033.7 7064911 10572976.1 7465564.6 6838782.3 5944951.1 6669909.8 6521114.5 5966988.1 7141038.8 6896249.3 7231651 6252057.9 7406877.5 0 6618306.4 5714840.6 8584252.1 6436087 8177884.3 6894994.8 11037880.4 13089260.8 11349669.4 14485440.1 28164593.3 22540074.7 9117584.5 5670608.2 11402903.4 4771551.2 5960053.7 6711567.2 5044365.8 7618761.1 8798738.4 5042108.1 4268116.9 13045694.9 4970041.3 6517753.2 7530206.2 6683253.8 5783087.7 5109205.9 5559327.2 5721874.7 6246331 5853432.3 5466704.5 10743481.4 7354932.7 6749263.3 6217882.6 7466817.9 7065185.1 6833898.5 7337948.5 5888393.5 6988813.4 6831981.8 9233051.9 8476468.3 5604910.3 14574603.2 7461589.9 7788919.2 9930203 7503448.1 13577972.4 12742000.5 7125955.4 5365777 13099587.2 12625508.8 21419817.9 21185908.7 10028956.4 9733794.3 5883297.9 9365721.1 4332579.8 6987695.8 7711242.9 6916866.4 6221286 5627015.8 9655024.6 8160517.9 4858074.1 9681915.6 6134411.4 5524727.6 7352954.1 6619878.4 3102837 5688569.7 10782502.7 9841097.3 9694003.9 8902039.7 11146700 12473182.8 8867889.2 8331248 4913439.6 13113402.9 9386182.7 14682279.7 3827739.2 3985899 1661471.9 5584544.1 6914052.2 9818302.9 7098870.8 5347801 5410788.8 6581809 11331381.9 8631365.8 7744404.1 21545381.2 8678267.8 125.0011_27.9 C00184;C00186;C00256;C00577;C01013;C01432;C02154;C02426 Glycerone;Dihydroxyacetone;13-Dihydroxyacetone;13-Dihydroxy-2-propanone;13-Dihydroxypropan-2-one;(S)-Lactate;L-Lactate;L-Lactic acid;(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid;D-Glyceraldehyde;3-Hydroxypropanoate;3-Hydroxypropanoic acid;3-Hydroxypropionate;3-Hydroxypropionic acid;Hydracrylic acid;Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;Glyceraldehyde;23-Dihydroxypropionaldehyde;23-Dihydroxypropanal;Glycerose;Aldotriose;L-Glyceraldehyde;L-23-Dihydroxypropionaldehyde;L-23-Dihydroxypropanal;L-Glycerose;L-Aldotriose M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N;InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N;InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N;NA;InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N;NA;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;NA 125.0011 27.9 2;2;2;2;2;2;2;2 125.022_42.1 462287.4 0 1080056.4 1164470.9 170279.6 295076.3 315208 388291.1 1697221.5 3117953 227648.8 1125774.9 211407.7 358522.2 852286.9 261570.4 305721.1 1574145.8 545896.1 717616 2588820.7 153503.5 426009.2 281167.9 404371.6 1043503.2 1116532.8 543623.3 703129.2 489557.9 311052.7 228466.4 280902.9 5048109 314304.5 284973.2 387696.5 374534.3 408524 251327.9 305211.8 161831 257099.7 277438.7 5207607.4 617578 175964.7 206156.9 1078831.7 937349.7 232028.5 7901163.4 587656.7 645886.5 447747.3 794760.8 659223.7 644662.9 603103.8 580927.5 593001.4 527551 652798.3 307210.1 761217.1 1448044.8 354057.2 426842.3 1455717.8 862799.8 238423.7 601988.4 621248.3 698527.4 699504.8 804573 551734.4 631073.8 554786.7 681727.3 606478.1 935111.1 671561 550678 300976.6 513882.4 1303211 243269 613906.2 546828.6 450548.7 310178.4 450821.3 635092 541656 674596.6 361941.6 1215548.3 980064.9 276628.3 26233 1517974.3 1631350.3 464516.9 2767790.8 0 1342043.9 714725.8 182436.7 797695.4 939029.2 397092.2 776169.6 941920.2 540586.9 1328322.2 683499.7 612793.2 764639.8 56619.2 612006 604278 582514.4 2611471.8 2957038.6 19961.6 696849.6 59964.4 415840.3 679971 699608.2 891051.4 672106.2 598094.1 373761.4 63312.8 289976.9 302566.6 0 361057.6 1197301.4 1054429.8 215699.2 492714.1 600782.2 645863.9 2066886.3 1674379.7 604103.6 0 937643 607659.1 0 85818.3 616487.5 1206431 114527.5 271611.1 46018.5 326005.8 126842.2 131325.2 322875.7 2401564.3 0 236215 468796 247269.6 550483.6 339731.2 326563.2 611575.9 1788217.2 934312.3 1005427.3 372845.3 265369.4 740246.8 5524613.5 730481.1 506883.6 839236.3 291616.9 2777473.6 787907.1 0 278173.9 426882.7 1069296.3 670216.1 474508.4 1221677.4 119286.9 202876.1 2725375.9 851473.8 1437715.1 1125462.4 180761.3 0 690423.8 1580739.9 814602.8 637106.8 170172.8 575920.3 801465.3 902623.6 1429962.6 0 867205.4 794457.9 1096820.2 909196.6 722937.5 1052319.9 1278748.3 3251239.4 703912.9 418475.3 3564982.4 390550.9 384237.6 962364.5 892911.8 868221.2 881754.9 519035.3 563837.5 365038.4 4768813.7 355822 329405.1 176173.5 30704.5 28711.4 334725.2 167854.2 0 0 44567.2 85938.3 279538.9 1743190.7 1564995.4 0 189764.9 125.022_42.1 C17242 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine M-2H Unique NA 125.022 42.1 4 125.0244_190.8 1994525.8 1456594.5 1383149.9 1574038.9 1484582.4 1208805.9 1504121.6 1513895.6 1691599.4 1479790.7 1526583.1 1587112.6 1476087.8 1759182.8 2049097.4 1663775 1989162.9 1934069.8 2141920.4 1683895.3 1693736.2 1577168.4 1958606.2 2151206.1 1941681.1 1877064.2 1930674.1 2026175.2 1888982.2 1430707.9 2245067.7 1703505.8 2265974.7 1656329.4 2484772.1 2257331.5 2248817.5 1710907.7 2045225.5 2569477.8 1995940.6 2555314.2 2992371.1 2613054 2182228 2491620.5 2393737.8 2327682.5 2801106.9 3239775.1 2380014.6 0 1203905.4 1523153.3 1688609.6 1548579.2 1300875.8 1380873.5 1800243.2 1712540.4 1292987.6 1204893.7 1530678.8 965631.9 1472017.5 2020885.8 1762386 1665034.9 2308171.6 1603131.9 1941571.6 2464601.2 1590918.6 2272942.4 1767093.7 2217929.7 1927960.7 1849887.1 1195846.6 2387136.2 1570568.3 2650978.7 1634050 2556380.4 2350137.3 2365007.3 2316122.2 1678227.9 2266249.3 2691588.4 2436425.4 2546137.5 2637746.1 2415795.8 2772602.9 2570203.1 2478009.5 2397876 2321602.9 2477642.8 2367134.4 1707518.5 1922048.7 1658314.1 1838094.1 803279.2 2344733.7 1915804.2 1192798.6 1628711.1 2345878.2 2098774.1 2240282.9 1540878.1 1898523.3 1278272 2345462.5 1966724.7 2445387.9 2236861.1 1490215.1 1028011.5 2280263.2 2305511.7 2280619.6 1210544.8 2253490.7 2481389.3 1776253.6 1870416.5 2248607.6 2322231.8 2307534.9 2144380.7 2042734.2 1144436 1496304.4 3082027.6 2490479.6 1833293.2 2032207.3 1822236 2070007.2 2610597.8 2632050.3 2419741.5 2652479.3 2333132.1 1784659.3 396453.6 2134181 1466738.9 1988847.9 1544775.4 2705358.9 1873673.5 2242523.2 2208441.5 2226543.2 1875900.8 2110004.8 2434134.7 2349218.9 2227734.8 2183680.5 2006597.2 1694512.4 1997183 1997471.9 1750330.9 2110577 1545687.8 1951303.7 1087778.3 1234725.7 1692769 2154306.2 2158182.9 1987750.4 2239228.7 2164512.5 2558740.2 2539926.5 2211731.2 2290127.5 2532292.2 2225325.4 2204326.1 1933053 2719073.2 1982477.2 2780560.8 2478639.2 1716716.3 2049606.3 2760499.4 1172809.7 3159458.5 1202810 1673338.4 1551978.8 598852.4 1358292.9 1418233.3 2121695.5 1264822.7 2284935.6 2288561.1 2387132.8 2621894.5 2507537.3 2295327.2 2124950.6 2449072.7 2312186.3 2447109.3 1480800.2 2611759 2263088.7 2275929.8 1648666.8 2436295.2 2191225.9 1934392.2 2629839.6 2248237.2 1701007.2 2400311.7 2268567 2543349.6 1594936.5 2215012.5 2295475.1 1650199 2473259.7 2515162.3 2232950.8 2465586.3 2720739.8 2564131.2 2718451.2 2285232.5 1819676.5 1301975.1 1150282.5 1253974.5 1976298.7 125.0244_190.8 C01108;C02183;C02752;C02814;C11101;C11918;C20718 123-Trihydroxybenzene;Pyrogallol;Pyrogallic acid;123-Benzenetriol;Phloroglucinol;135-Benzenetriol;135-Trihydroxybenzene;Triacetate lactone;4-Hydroxy-6-methyl-2-pyrone;Benzene-124-triol;Hydroxyhydroquinone;124-Benzenetriol;124-Trihydroxybenzene;Hydroxyquinol;5-Hydroxymethyl-2-furaldehyde;HMF;5-Hydroxymethylfurfural;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N;InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N;NA;NA;InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N;InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N;NA 125.0244 190.8 3;3;3;3;3;3;3 125.0244_295.5 206135.1 196835.9 624065.5 889520.2 389628.3 288105.5 452891.4 439503.3 98920.1 86396.9 1560439.5 238254.8 333823.8 411481.8 235794.4 441347.3 758957.6 374024.3 731532.6 407631.9 410541.4 652432.7 431419.1 653756.9 388269.7 846577.4 762454.4 431483.2 268972.7 1344124.9 855739.9 1177134.7 945608.1 685064.1 620890.7 1112692.2 1080303.3 354714.9 649888.9 1516793.1 440764.6 905123 774319 527772 985733.4 947131.6 731014 376631.4 463943.1 656880.3 957113.6 542356.6 470158.8 794553 497871.8 397614.3 748507.5 458294.3 889966.3 914637.1 517103.8 595578.1 841809 344737.8 418050.9 1651947.5 160096.5 649372.3 762227.8 868183.1 98380.8 603342.2 740032.5 886268 545400 407432.7 481831.8 480268.5 903014 606576.5 1007595.8 885744.7 323869 694442.9 781821.8 363851.3 1156808.3 383790.4 892825.9 408974.6 403586.3 563762 387194.1 570864.5 1588900.5 910670.6 171822.7 193261.5 201335 523862.5 253786.9 145421.6 231217.2 498580.4 262791.1 299177.1 1115839.8 616170.5 635621.2 627354.5 424846.9 294877.1 522105.7 344625.6 1530751.3 1150658.1 440106.6 325447.4 875264.2 762904.2 466658.6 464885.2 308134.9 1759901.1 485830 573810.6 292908.3 481858.1 581080.1 862947.3 460091.4 697529.2 593330 468882.3 371931.8 408272.7 727704.8 1022705.8 480904.8 1053385.2 407440.5 466299.5 499292 530390.4 951840.4 590626.1 460049.9 1066426.9 1352568.4 405241.7 508425.7 371646.6 247621.8 373861.7 329102.2 589309.5 947546 398404.5 401145.2 687953.4 687718 470013.8 227122.3 357769.2 277005.4 360433.5 218856.3 545083.5 329110.3 1094480.6 451258.7 364738.1 257620.2 829378.8 1594900.9 767232.1 632845.7 767465.5 1445760.9 565356.3 1574290.8 437171 516761.3 1116130.2 1179282.4 410944.7 600477.7 666323.8 702653.8 1455241.3 409197 807803.6 532748.3 655939.4 441083.9 1130193.6 859866.8 576861.5 400187.1 391661.5 326380 855714.5 144458.2 172150.1 824074.4 1430817.6 348398.7 656918.1 344177.6 1028294.1 425437.8 978915.5 1588892 538642.1 519024.2 494302.4 431208 253778.2 421054.5 980981.8 1036939 1438232.1 450144.2 392645.3 1267411.6 630702.2 594749.9 453061.8 510483.2 778018.8 1071720.4 424771.1 479450.3 1021662.8 264976.5 727852.1 214368.5 658661.6 352114.3 786691.9 255130.4 1203611.3 444869.3 936854.9 926071.8 549304.5 465039.1 125.0244_295.5 C01108;C02183;C02752;C02814;C11101;C11918;C20718 123-Trihydroxybenzene;Pyrogallol;Pyrogallic acid;123-Benzenetriol;Phloroglucinol;135-Benzenetriol;135-Trihydroxybenzene;Triacetate lactone;4-Hydroxy-6-methyl-2-pyrone;Benzene-124-triol;Hydroxyhydroquinone;124-Benzenetriol;124-Trihydroxybenzene;Hydroxyquinol;5-Hydroxymethyl-2-furaldehyde;HMF;5-Hydroxymethylfurfural;Maltol;4-Hydroxy-5-methyl-2-methylenefuran-3(2H)-one M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N;InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N;NA;NA;InChIKey=NOEGNKMFWQHSLB-UHFFFAOYSA-N;InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N;NA 125.0244 295.5 3;3;3;3;3;3;3 125.0357_141 396730.6 531934.1 336840.6 432378 395741.5 408547.5 426643.8 378733.9 168687.3 55402.9 351025.3 223314.5 549261.8 486743.4 555025.8 580941.3 450636.8 656229.5 444220.4 538916.8 727184 465039.8 459441 347015.6 367813.4 352006.9 279672.9 492229.1 423912.1 413096.4 234565.7 483179.5 517420.2 601121.5 448061.2 547450.2 538654.4 536603.3 411005.8 369261.1 766114.7 409196.8 379215.8 216679 235988.5 376685.9 329410.3 427315.8 397107.4 535318.9 699248.7 695769.9 453430.2 364432 552902.4 406470.8 437968 532266.1 586235.1 511778.2 477990.8 94960.6 378460.6 438176.2 487323.1 334480.1 418577 453360.7 218121.4 540268.8 617668.3 547060.3 312884.5 430273.3 548199.7 406674.2 432562.8 356352.4 282326.3 212056.5 684389.6 485567.7 111962.9 458152.8 263698.3 437746.6 452462.9 649554.2 492132.3 524121.8 445272.4 553808.3 260586.9 506053.8 630494.6 497281.7 484959.2 264265.3 112532.8 480844.4 638337.3 369630.1 365748.3 317259.8 473026.3 319426.8 278002.5 468862.2 393935.4 358736.6 144645.2 770968.6 286441.6 372144.9 557459.1 717022.4 434042.1 405064.3 223769.1 532709.5 528793.8 397705.7 329685.3 429104.7 410498.7 602348.7 501802.8 452377.5 488997.5 433697.7 454796.9 230043 477588.8 237751.7 189133.6 478668.3 411859.5 343015.5 454352.4 375478.6 579605.3 394613.2 690060.2 320569.8 767938.2 557840.9 416489.5 415353.3 505260.6 428448.9 496322.7 78866.4 460008.3 443174.9 344784.4 563410.1 463463.4 381884.2 688280.6 379880.6 460109.4 690198.8 339564.1 548343.3 456442.6 265021 288809.2 507136.3 334035.6 377518.2 336325.7 541816.9 478894.9 372298.6 422751.1 513552.7 310677.8 527595 448520.1 220412.5 549639.7 581988.7 476860.8 280750.7 453151.2 364570.5 633647.4 551618.1 510610 296870 168924.8 718471.3 497302.6 596742.1 240130.8 688334.9 406708.6 237493.7 436386.2 226433.8 249270.1 431193.8 376256.7 610881.6 146344.3 483116.8 322267.5 560448.8 371259.4 512613.8 504532.4 563593.8 401523.5 399968.7 359946.8 380219.1 427608.2 563395.6 305143.4 308477 671399.5 297799.1 458242 251407.5 317503.8 550134.7 147188.1 528933.7 386408.6 608078.7 620549.5 444489.3 512539.5 587127.5 425937.7 509369.8 646573.6 333379 437066.5 583330.1 191524 414319.2 323155.7 702472.4 460467.2 586512.4 650778.7 125.0357_141 C00178;C02835 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate M-H;M-H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N 125.0357 141 3;3 125.0608_147.8 349062.9 172173.7 254627.8 345033.3 210946.3 250132.8 136136.2 152303.3 289995 300873.4 365473.2 239692.8 170965.3 173707.2 305743.6 94208.7 279438.9 111705.2 240590.6 365697.7 360462.8 340941 299439.5 164807.6 310027.9 295068.3 176269 211422.4 224115.2 411897.4 177487.9 211119.3 229762.7 178122.6 92350.5 395273.5 316644 245070.9 198787 352839.1 207972.4 305367.4 332718.7 160719.2 133430.6 228149.5 130495 189806.8 177567.5 279216.1 363022.7 0 260724.9 70557.8 221064.6 148359.8 271681.4 333745.5 345280.8 251883.2 159445.8 190148.4 297401.5 154792.4 263324.7 295893.6 220209.6 216855.5 171755.6 237289.4 353918.9 256437.5 206927.2 206437.2 257562.6 305689.9 168511.8 174816 356527.6 413690.9 293100.1 229077.4 304967.9 240436.7 121250.6 112457.2 290031.1 206468.2 422165 338160 125787.9 205713.6 159421.8 132548.8 340112.6 205226.1 232950.6 324644.9 256547.8 453279.3 301848.4 206855.1 177955.6 194297.6 359625 266534 85025.5 156089.1 309865.6 214819.1 256408.4 401121.9 227184.2 215907.2 263262 309969.2 148648.7 417220.8 246271.1 344165.7 270649.3 225543.6 305245.4 213021.6 271189.7 186723.7 213031.6 315167.4 281899.7 56189.3 233050.6 313455 189652 162520.1 192702.2 246042 139803.9 168843 256176.9 274929.9 301958.1 209269.3 302398.5 127421.5 322461 281735.9 328529 250727.9 435856.8 266786.7 265519.2 323921.7 195469.8 144087 313123.9 219274.4 169733.8 146904.5 423885.7 213058.7 225484 305517.1 284302.8 210749.9 253606.6 147772.8 159863.7 349150.1 222226.6 152800.6 281652.7 307694.6 284418 215156.2 382385.7 237442.4 211036.5 99344.4 232392.1 187557.7 504863.3 242330.2 300582.8 148858 278783.1 176185.8 307954.6 208505.6 132719.5 390621.3 203321.8 172462.4 160041.2 302863.5 358220.8 356505.1 231793 155992.3 178234.2 211963.8 193403 115165.3 225883.3 174153.9 301743.6 410438.4 250286.3 182092.1 226572.1 212736 213337.6 262755.3 286877.4 184453 176448.8 165990.5 400565.4 190581 337529.6 220627 192214.9 230508.1 243856.8 55030.1 337216.7 207095.8 475851.7 345525.8 322056.4 344892.5 243191.8 193112.4 203397.7 244842.3 172126.7 405833.2 218128.7 209390.2 157696.5 333499.2 309298.2 241092.7 187601.6 367878 266413.7 179561.8 144128.4 125.0608_147.8 C04592;C12101 Toluene-cis-dihydrodiol;(1S2R)-3-Methylcyclohexa-35-diene-12-diol;1-Cyclohexenecarboxylic acid;Cyclohex-1-enecarboxylic acid;1-Cyclohexene-1-carboxylic acid M-H;M-H Multiple NA;NA 125.0608 147.8 3;3 125.8732_28.9 2245330.4 1890005 1685960.2 1682650.8 1971236.6 1539459.1 2060782.8 1798381.4 1852526.6 2027046.4 2050932.5 1806395.8 1671333.2 1991263.3 2127162.4 1880728.5 1652445.5 1737270.8 1802321.7 1926006.9 1758433.8 2067303.2 2209410.5 1876635.7 2044636.6 1618660.1 1321094.8 2201404.2 1719945.1 1747564.9 2026727.7 1984185.7 1584084.6 1750337.1 1193762.8 1662724.8 1794013.3 1584098.9 1842111.7 1680551.4 1880605.7 1654977.8 1736597.6 2065445.6 1553931.4 2062710.3 1696711.9 1822598.7 1924870.6 1462062.3 6324889.4 2331828.2 139188.6 468025.6 1482292.6 2088296.5 1940503 1900167.9 2011063.6 2274103.3 1581407.9 2219347.9 2537582.8 2512297.8 1937275.4 1901238.2 1971697.5 2457562.7 2057872.2 1901155.1 2331762.2 2264804.7 2581475.4 2028003.1 545403.4 663565.4 1200707.7 1721540.3 1856013 2530138.3 2111672.5 2375080.4 2525991.9 2414688.5 1507959.9 1860569.1 2073734.6 1923580.2 2638104 1605205.1 2763346.2 1607383.7 2118814.3 2182789.8 1401282.1 1967656.1 1811337.3 807366 1205758.2 3092859.8 5459862.3 1468776.4 1089721.2 1682479.4 1271518.8 1816028.5 1595028.9 2073734.2 1426712.9 2351648.8 2240857 2268402.7 2044947.9 2387471.8 1678832.5 2191323.3 1669229.2 1944725.1 2115245.7 1859534.2 2027760.5 1618183 1806603.1 905306.1 2087728.3 1813984.8 1114408.6 1962853.4 1987572 1875192.5 2040246.6 1972008.2 1909136.4 1474325.4 1978152.4 2084119.1 1955639.9 996189.4 1985649.7 2169569.2 2171605.3 1904206.4 2155200.7 2048627.7 1985532.4 2172166.2 1594981.5 1968818 1915177.6 5501291.7 1551779.2 1159810.2 1774055.8 1350188.1 1796813.8 2333034.8 2866453.4 1974717.7 1937313.2 1520181.2 1531811.4 2113801.2 1827417.7 1950633.6 2258734.4 1343081.1 1853418.3 1941308 2060282.8 1763060.6 1874218.4 1538415.6 1769828.8 727187.2 990147.6 1753114.4 1946444.8 1955122.2 1565628 1900118.8 2194905.1 1744830.2 1734226.2 2121625.4 1686001.4 2209496.4 2011919.2 2079388.8 1866042.7 1964325.9 1852351 2266958.1 1644357.3 1790950.7 1977033.5 2022998 1939112.9 2554172 585628.8 1569539.2 760333.2 2314868.2 2732296.3 2040328.8 1497349.1 1739955.8 2958100.5 1657561.5 1641301 1669375 1721910.6 2647432.3 1713998.8 1778483 1611702.4 1840274.7 2687623 1496750.4 1717368.6 1534402.7 1598347.5 1545100.9 1938026.9 1695934.7 3037317.6 1690029 2259500.6 1645566.1 1957765 1888355.3 1647389.1 1896969.8 1581997.4 1933191.7 523655.8 1457713.8 1399395.9 1970961.4 1441111.5 1425850.9 1614546.6 1828200.5 1662162.3 2789093 1861703.5 2475948.6 5022586.1 125.8732_28.9 - - - - - 125.8732 28.9 4 125.896_292.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026323.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180732.6 0 0 0 0 377147.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320963.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2026208.5 0 0 0 0 252839.2 0 369907.2 339267.3 1624803.5 0 0 0 436708 3104783.5 0 0 416578.8 602248.5 357853.1 627498.2 283180.4 506141.9 371258.8 408594.4 442009.6 361298.9 637365.4 567112.1 448153.4 356739.9 487106.2 563789.2 528702.8 254522.5 436069.8 391227.1 1797270.6 434145.5 481979.7 505397.3 599804.3 0 736884.3 415959.7 325574.8 0 0 737376.6 599106.4 0 993303.3 0 0 912672.2 0 0 0 2389191.6 0 0 0 0 361507.3 0 376699.9 536359.5 432921.5 651078.1 472373.2 1771093.7 0 0 334750.7 0 0 580790.1 2007313.3 1365560.9 504723.6 309719.8 517074.5 1863211.5 968539.2 2528122.1 438316.1 315278.1 0 0 315771.6 436313.4 468080.7 370354.3 322707.5 366302.8 356658.2 403060 347941 371987.6 0 341832.6 0 353292.8 396711.3 405720 0 327159.4 2415355.1 397132.1 367655.1 300632 426757.6 125.896_292.5 - - - - - 125.896 292.5 4 125.9002_171.9 1843129.3 348488.1 392808.8 259446.2 400702.8 484590.1 366238.4 410138.8 368187.5 328065.5 318677.1 393310.4 268123.2 425977 390604.4 319865.2 371365.6 360054.8 309566.4 246316.5 316076.3 250857.9 261515.8 286753.3 272600.5 0 0 0 475445.5 318488.5 447314.3 315253.8 379173.8 279061.1 287122.4 291077.4 249902.7 331033.5 318238.8 383038.4 281142.9 288218.6 354481.5 397284.6 398781.9 395107.4 287549.9 322614 0 186370.6 0 0 0 0 242727.6 443555.6 325687.9 390966.6 517369.4 389468.7 340016.3 123478.8 440921 0 340921.8 407110.6 425226.1 470364.9 331549.4 679715.6 169801.5 0 774056.7 543530.5 0 0 204867.3 353398.6 528293.7 564750.5 444600.7 341177.8 590701.3 445010.1 590955.6 90942 384051.1 199068.9 420315.4 25232.9 293155 353155 0 81959.4 249129.1 146434.7 741691.3 0 0 0 0 0 0 146453.7 798645.3 267515.2 532404.1 86192.1 68205.1 461920.7 655371 341501.9 472587.9 434568.8 259412.4 507706.7 345365.5 153080.7 130332.4 571743.4 330392.3 97780.2 291813.8 0 503921.1 79662.2 249592.2 491416.1 162530.7 522862.8 473425.6 637042.2 457186.2 306512.3 155472.8 631979.9 571258.5 236078.4 322654.5 375815 369732.8 193044.2 132898.5 420146.8 172309.5 599623.9 485145.2 0 680053.2 0 0 492728.8 136757.8 451325.4 162180.1 271271.4 659439.7 532005 431160.6 390067.9 309540.2 215397.1 150003.5 113454.8 625597.6 527239.8 255338 753723.3 256351 445162.7 203254.5 392001.8 249004.5 0 648087.4 526097.9 577214.4 122402.1 767455.6 204866.3 413839.1 426960.2 241780.6 100553.8 344021.9 289176.4 239885.9 733186.1 375031.8 80993.5 0 444011.4 176917.6 725737.4 549184 160956.4 0 0 0 0 0 0 292907 158142.3 24680.7 447390 87524.4 263947.5 227837.1 380698 271351.7 350593.9 137887.6 255323.2 0 163403.2 530649 655891.7 685002.9 762070.9 459881.3 253546.5 0 0 656378.6 456033 318140.4 292191 457939.2 328943.9 214857.9 0 653662 619835.7 511644.3 108004.9 411412.1 303352.2 757096.6 320936 329228 524490.9 471436.7 0 0 0 429962.1 125.9002_171.9 - - - - - 125.9002 171.9 4 125.9464_25.4 5060620.3 972180.3 973618.4 1311670.9 4622862.7 1181043.1 5010663.2 4921054.1 5545810.2 6606805.7 5714179.8 4496012.2 3828979.4 7037183.9 5625820 8672598 6623347.8 4468018.1 6310864.3 5491127.9 7071053 2978939.1 8449895.5 4707345.3 6336724.2 1061152.4 982788.6 6616527.6 3563740 5841316 5615641.2 6432396.4 6658829.2 7400144.9 6335775.5 6483987.8 6351017.6 4304566.4 2892558.6 5526858.4 7910530.5 6596922.4 8972871.7 5190325.4 4173412.4 5061667.5 2929930.7 4519714.3 4903845.7 4862869.4 2483021 1102825.8 0 0 7158907.5 7956829.9 4781664.4 5130402.6 5018244.9 6506993.3 3043696.9 7873591.3 6758502.6 5234361.8 5048307.4 3923675.4 5112841.5 3294181.8 5118737.1 6722250.4 3978914.1 4761277.5 7148947.5 6868418.8 5488220.1 3439202.9 1778474.7 3277932.2 5515149.7 3605356.7 7188648.5 3043475 2978653.6 3465840.8 5355462.5 5267439.8 6065445 6727860.9 7530914.5 6694848.7 6642681.5 6773518.4 6100716.2 8090768.4 5327636.6 6233484.5 5425764.3 646122 667393.2 194272.8 1855494.1 1178094.2 1289927.3 2891212.1 3125114.1 1740039.2 3158374.3 5373066.8 4433198.5 5399023.6 5311136.4 6277378.3 5287148.1 7931052.6 2974516.4 5710424.3 6496177.1 7245742.3 4755613.5 8684847.8 4462013.3 6022169 4681021.4 1331518.1 5389330.5 6013399.5 4686757.1 6240662.6 3547105.9 4823100.1 6279939.6 8248175.6 5714295.1 6529582.9 5930522 5350839.1 4653244.9 0 4673092.2 6858124.4 6729710.7 7494485.3 5412853.3 7084293.6 7128011.9 7132798.1 904685.8 792820.3 0 1945671.4 1156163.5 6850172.3 5071207 5903822.1 6377801.5 7666467.2 6231983.5 3585798.1 4643470.1 4367145.5 4277219.6 3539073.5 8730820.5 7189616 7331565 6135338.9 7205764.5 7671714.5 3475826 5328720.3 4666580.9 2963102.3 4067143.3 3793012.7 5353429.1 8782513.8 7290295.1 6727612.8 7497551.2 6523694.4 8523167.7 4481967.8 5334485.2 3815527.6 719781.8 4150973.2 3864772.7 4573849.3 4264020 3785052.8 5319769.4 7391765 3119683.2 3216123.3 4754219.5 5677212.3 2472209.2 5548050.3 53927.9 1201778.3 1369417.8 1466969.1 6266398 6837920.2 5420559.3 5645625.6 5646276.7 5807863.8 2139526.6 2240762.2 3893447 5938302.3 2415742.2 6236006.4 5717825.6 4801690.1 7381943.7 7119408.3 3692578.1 6072593.2 4747648.5 5786156 1520559.8 1108279.3 7403846.6 5965526.9 7548742.1 4026762.5 7005249.8 5676270.1 7340222.4 5544696.4 7277998.2 3686932.9 0 7481916.9 7812119.9 7565527.2 7320858.8 6524061.1 5961129.3 4100038 4909277.7 3601836.2 3059751.6 1790866.2 4264830.8 125.9464_25.4 - - - - - 125.9464 25.4 4 125.9631_24.4 1970448.1 2634917.4 1216594.1 1206759.1 0 4967367.5 0 2937037.7 14531163.4 2331051.6 2001683.9 3487867.8 5928563.2 0 2494444.5 4071179.8 0 2903743.4 4318097.3 3201559.5 0 0 0 0 8126137.1 1341777.5 4235645.1 4067353 6366365.7 5395457 0 0 3630669.2 0 2347286.7 4037592.1 5587502.5 6149667.6 9477440.8 806543.8 7619180.8 7412054.4 6879772.9 0 2791069.3 3868838.8 14159907.4 0 1622683.6 2448379 6671117.9 2230014.7 1168643.9 1121716.7 7522204 8984973.5 5901282.2 7369366.2 4489305.9 2960449.6 4921804.9 0 8720286.4 5753963.9 12364469.2 0 0 0 6180864.5 2936301.2 1802032.9 4944297.2 0 0 1068293.8 1295269.2 8139597 0 3396972.6 0 3484840.4 0 0 0 0 9362435.1 3477139.2 11312360.6 0 7404412.8 1580187.2 1917098.4 0 0 0 3679883 4126568.6 1199595.5 1236963.7 1135087.8 2426859.7 1845887.7 2293074.3 5798803.7 3686752.4 6430434.1 7488981.5 8073807.4 5669910.8 0 5060151.5 3673773.1 7518733.2 3010022.1 0 0 3028668.7 2296144.2 0 0 0 9865893.8 5669052.4 1727060.5 7268993.3 0 1724806.9 3789620.3 0 2872099 0 12362551.4 3975737.7 2432312.3 0 0 0 2868483.1 0 4959320.4 0 0 13330324.9 789965.1 0 0 2157614.7 1270725.2 1152814.3 5637090 2862228.3 1963105.4 0 0 0 3996642.9 3050293.8 5799519.2 6151174.6 772419.5 4970160.2 0 2772940 0 8082794.8 14146700.1 0 4598002.2 8322883 3917968.1 0 7554181.8 0 3355200 1577117.3 0 4229193.6 11137828.4 6718132.8 0 7499766.1 0 1954396.6 0 2314328 5316744.3 6003035.8 2929132.6 0 0 0 1837619.8 0 3034114.4 2347390 0 2611832.1 1490033.9 5030234.1 3175438.3 3139623.8 1326570.3 1523165.2 0 0 1334720.6 0 8163351.7 2948340.7 7372298.3 0 0 2585514.1 0 6366564.7 1521421 4655389.7 0 8879733.9 0 0 0 1659901.5 2100215.8 0 0 0 0 7151227.4 5876255 0 0 11470896.1 3744094.3 0 0 2508264.5 0 10146284.9 0 3801813.4 4393480.4 0 2119182.1 1921787.5 7248424.2 4714029.7 125.9631_24.4 - - - - - 125.9631 24.4 4 126.0197_23.5 0 1599150.5 0 379374.3 300359.2 1037399.4 1205085.7 1678726.7 678797.2 859812.2 720485.3 980091.6 1477041.9 1772247.8 887217.3 1627190 885300.6 1382173.4 873372 1127023.9 701416 1472126.6 1554631.4 1301121.8 589200.8 293281.8 371512.3 1126566.7 2441659.8 1313585.1 1053473 1776312 990157.6 778503.5 569996.7 668264.5 1254213.3 2206519.1 0 1088086.6 633863.5 1522280.7 1640093.3 1136093.8 641104.6 1433149.1 0 1093355.7 980426.2 1866358.9 0 372543.3 0 0 742553.3 1989407.3 1124289.9 1727894 1715448.3 923013.7 304559.3 2545282.4 1892921.1 1166428.7 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36256565.8 38313701.1 42921735.3 36343006.8 20206635 22954116.1 45958110.5 22247361.2 57865833.3 39859801.1 36447093.5 21662958.2 21815057 21822548.3 35358919.3 10723991.7 14876833.6 24668676.1 56171219.1 19788551.3 24477336 57661622.6 22794216.8 22204936 18495861.3 64399135.1 50750439.1 65297823.3 57169926.9 68409183.3 48479401.2 24471009.7 20505757.4 28162209.6 20125499.3 24870016.6 21129216.8 37469519.4 60572311.7 45367401.1 26488390.2 20610884.6 41109665.8 35266426.4 40175272.7 42042436.3 50279384 19461716.4 39985226.7 28379212.4 28067077.8 22946696.1 27571309.4 37022506.9 25510219.5 93080456.4 49150560 35820806.6 47345607.4 42695403.3 59788512 54394997.1 33579590.3 54783821.4 25252827.8 33022559.5 32882321.9 45572318 33294791.7 34009363.8 43206180.8 65068756.1 111940396.7 42840833.5 41559644.1 47117390.2 38778035.3 32355407.4 30681437.7 46680009.8 49989816.6 39085403.8 32342338.8 32171018.1 26626058.4 46224031.9 36506288.2 55291272.1 42488485.6 43130520.8 62987602.2 30618407.1 34216809.5 37263584.5 29118988.8 9139364.9 27329296.6 45630349.7 14661538.8 24668928.1 16231912.2 43385719.2 35674846.3 49159052.7 28919578.1 53688536.8 57604777.6 24171809.1 43587621.1 37875165.7 22949307.6 32485435.4 56348742.2 20517268.9 22089893.1 18199558.9 30836530.1 31696613 35215296.2 27534382.4 34932947.4 32965408.3 25644257.8 55373287.6 31807218.6 36827872.8 34282606.9 35596814.8 44118003.2 47634748.6 45094147.5 40669855.7 35486576.3 44280662.1 29820718.4 38741249.8 34669454.3 29993863.2 39510359.9 33706186.4 34489301.8 36126201.7 39971524.1 59973716 57171727.2 50395216.1 29709951 48453091 27421860.1 27694898.3 50562408.3 34484013.6 134557819.8 47111430.9 27416064.9 26504561.8 27119529.9 31117202.9 26827562.2 28645435.1 47231782.8 27529028.2 32435187.8 23884047.6 25298548.3 127.0012_241.5 - - - - - 127.0012 241.5 4 127.0013_49.6 50401825.3 26126260.4 37625841.7 36507194.8 58487527.4 125372345.9 42246741.8 98606413.8 80161473.5 78126858.3 83398452.4 78065931.9 51064746.7 75275817.7 43691673.6 5433725 80767867.9 67678650.6 104682528.5 114499614.8 73084821.7 85781285.7 58709836.3 10051735.1 41678462.7 39428883.2 39005174.9 122076833.7 138349705.9 129156621.7 122633790.5 83748909.5 20978293.6 44442743.4 50458399.6 90031490.3 86285554.7 90274100.7 127481072.9 45859979 102599924.2 85452728.4 3258660.9 125852794.2 7291334.8 135413622.2 90699767.1 91405495.1 29287481.5 29815556 7069475.4 25136468.8 29080514.3 28037759.4 117929361.9 43634832 83366004.8 79879684.4 126624071.5 120056977.2 86499466.5 131829278.6 83486508.8 81041275.3 136533047.3 84858339.8 82678154.9 80166623.4 83445459.4 129439070.2 120722565.3 78980168.1 41535799.6 43691162.7 39835951.3 16081202.2 63224436.8 127456102.8 41876032.5 82441568.7 83455417.2 68701796.9 53164991.2 40361314.8 124364359.7 63345866 38282448 116685221.6 3240252.5 56310407.4 122989782 96873839.5 21902841.8 40694969.6 102870533.8 43825393.5 42935995.3 5045255.8 6622446.6 16416807.6 7706744.7 0 13215931.2 0 125164215.1 75247426.7 118726092.2 105522552.1 124337367.3 111316237.3 112015948.2 72404208.7 75712263.7 51642437.6 41215248.8 71861518.4 37536145.7 72058995.4 105574175.3 100649355.8 32789026.4 81492817.1 105844545.7 7832109.5 0 105521499.7 76032878.6 108830052.2 104227301.7 110882751.8 107572769.8 68053193.5 105657371.1 67544490.9 104405274.8 69896822.4 107432698.3 14802826.2 37138224.5 108573962.5 70672122.6 67756799.2 70227081 82788454.1 111147859.8 114298857.1 28120567.6 29087429.7 33756023.6 4870104.5 7414451.7 17268924.3 60466691.2 125269393.3 107510624.4 46060037.9 22295973.5 80729371.9 31090996.6 74620962.6 17458132 58291837.2 51266492.4 82428283.1 93843544.6 124877702.3 66467318.8 91195372.7 106789822.3 39579483.8 49705948.4 137881718.4 62296833.4 19717032.2 35848824.3 114899751.6 50126953.5 144674939.3 96247804.8 96594489.7 6527305.8 126091245.1 84322501.7 72262142.9 132629935.6 51746620.3 52969893 71456198.1 117724578.8 60575254.7 55013515.1 122296237.2 48499613.1 30038054.1 68046611.9 86741712.5 83021889.1 71190742.6 16001356.3 7241442.7 31925025.2 4161409.5 95243129.2 123910802.9 146938617.5 141868722.1 50765099.6 103822708.5 100832985.6 42548245.5 93623748.4 116399035.2 99438867.5 144865535.5 95919908.4 97979540.9 51891793.7 93430591.1 53790553.3 87099843.9 84509078.3 87792632.6 44077216.1 43080342.7 97529087.4 48744087 44107029 69627198.4 25364271.9 49348200.6 52849844.3 29886258.7 126389163.7 19528537.9 63784271.1 81439947 36433836.7 109717526.3 42385298.8 88447670.3 95868042.1 42844569.9 56509692.8 21548626.2 5585440.3 15581885.5 71255528.6 127.0013_49.6 - - - - - 127.0013 49.6 4 127.0276_98.2 914908.1 300602.9 188527.7 217918.6 570437.3 590256 624939 567906.6 442708.9 505456.7 522991.9 371246.9 647679.7 501592.7 575798.6 592308.4 637776.8 580758 584186.2 586689.1 558630.8 514361.7 375962.1 642099.4 702789.1 160717.8 315296.4 588100.9 667879.7 420980 603548.2 463021.7 195001.6 577703.4 618202.3 409662.9 454138.7 728796.6 669874.5 408468.7 568087.1 463740.7 673234.8 519911.8 299042.8 761259.5 783915.2 684960.6 386995.6 381479.1 340418.4 295021 193449.4 207253.7 584078.8 653515.9 648801.3 223892.5 685983.1 646049.2 605818.7 766272.9 563188.4 504011.3 707821.9 718779.2 427701.8 439547.1 691159.9 495726.4 471027.7 610486.5 596956.4 541974.7 166533.9 272170.6 453710.4 711914.5 735314.2 714798.6 584207.6 640938 577422.6 503429.7 694924.7 416276.2 511963 640259.9 436055.4 513436.5 516067.9 524079 513118.5 685452.4 665579.9 671548.8 469230.6 255956.1 242268.4 284308.7 175017.5 288851.2 241161.4 726346.2 361897.8 678168.1 772371.1 705926.3 823084.2 708880 620204.3 449628.4 463480.6 460752.1 333709.7 520643.4 638621.4 445107.5 566075.2 524435.3 604226 635796.3 582265 166621.1 641501.2 618832.5 486726.6 573186.2 600572.9 536913.9 589402.7 449161.7 639152.9 595071.6 562985.3 586536.2 593831.6 329585.2 406330.4 749813 647829.2 711063.4 628717.4 742920.1 636322.8 418619.2 301487.3 279227.2 325896.8 312697.8 331709.6 270126.5 596960.2 498046.8 234354 682905.7 646583.4 263035.1 234307.2 757830.1 438740.1 451590.1 684133.3 710431 706378 608799.9 521405.3 695737.7 674023.8 633212.6 668113.6 668522.9 652326.6 319011.6 242213.3 690315.6 472373.7 281584.4 593495.9 696915.5 712567.4 587123.8 442219.4 651596.8 571195.2 649458.5 439198.1 576983.9 713980.2 490561.8 526795.9 496562.7 297360.5 708757.2 378930.8 657377.5 334524.8 360967.6 279501.6 224930.5 396458.5 332963.8 331974.1 686331.6 747447.9 675834.7 545778.5 754096.6 713922.4 206105.2 553750.7 520258.1 578892.6 701464.4 284482.8 572052.7 427504.7 710268.2 748787.2 691974.8 484093.5 636537 353425.2 276344.9 679096.3 381902 604589.3 577327 542870.8 697782.9 651807.1 612876.7 657859.8 647727.9 443980.7 623589.1 365955.4 650545.6 364554.7 530837.7 688038.3 591623.3 253157.9 222041.1 285280.3 324785.2 499195.7 127.0276_98.2 - - - - - 127.0276 98.2 4 127.0401_182.9 893099.5 1219191.1 692853.7 834159.3 712352.7 593333.3 704477.1 812667.3 801161.2 794985.5 1027555.6 973684.4 464782.4 312849 676219.2 913027.9 1013308.1 638617.2 940525 784444.7 716627.7 944947.5 543080.3 934370.3 739180.2 867631.8 709641.5 1137130.1 1139921.8 1088531.9 942835.1 364319.3 1005455 416363.5 890650 842998.1 603717.4 776919.5 775056.6 1243742.3 932633.2 1060428.2 1102297.4 800155.5 1029043.5 791263.9 897399.6 959994.3 891862.7 1144903.8 875847.1 901106.9 921651.5 751164.2 763495.4 797532.4 743593.5 1011752.2 709017.4 749703.7 515125 993218.7 553158.9 830477.8 552477.8 936527.6 986554.1 704774.2 727363.3 559051.9 895154.7 1144060.4 883541.4 1018364.6 1229063.1 682918.2 433169.1 686594 868253.3 1083065.5 421141.3 1110485.7 742854.3 1123324.8 874272.6 940629.5 871554.5 472959.8 820281 1329314.6 577265.7 700657.6 1338614.3 821572.7 1190391.8 800906.6 1284015.5 829244.8 1058570.5 774281.5 854903.6 957021 1217000.1 1328756.8 929648 824609.2 834484.2 814933.6 724462.5 710804.6 896651.3 778576.9 990467.5 595106.9 1040898.4 785304.1 1172856.4 930740.6 692604.6 1010137.4 840863.3 987095 995466.2 879902.1 550803.7 264526.6 634949.1 1003659.7 349731.6 901691.4 703571.8 900562.5 679260.3 776233.5 651409.1 612807.6 721928.4 1363954.4 859672.4 577116.8 675849.8 997699.6 447056.1 594975.7 883189 883901.6 1035850.7 1028492.7 1090279.8 720718.8 583270.8 962733.6 1062951.3 1116548.1 1132682 828622.5 1138948.5 624004.3 983362 904055.9 750466.3 508115.2 795175.4 1139099 487828.3 1128586.5 683989.3 855718.9 796112.2 785666.6 801387.4 656720.7 400008.8 857483.2 987480 936718.6 777100.2 905612 1041601.8 924101.8 674049.7 742137.2 1288077.9 453080.1 1241694.7 926201.3 632093.5 955932.2 893262 771409.2 544886.7 1206332.8 1167009.3 584694 651367.1 1088088.1 608722.9 1098796 887677.3 798080.7 878501 747499.4 516607.4 822334.8 697966.1 503876.1 915070.3 793006.8 750386.3 784306.9 1108954 532006.4 855042.3 837062 800836.4 1108330.8 791652.6 880164.6 1141639.9 813179.6 943619.5 665709.3 1005813.3 400798.8 1114947.3 432597.8 982169.1 897418.3 1087961.3 1007313.2 991734 1164112.8 997636.6 153479.1 760412.1 725444.3 926461.7 730483.4 882826.5 1036789.1 777352.2 1154872.1 844097.5 1251163 920534.1 1331059.1 1055906.4 127.0401_182.9 C01125;C06719;C06761;C11354;C20240;C20443;C20717 Dihydro-44-dimethyl-23-furandione;2-Dehydropantoyl lactone;2-Dehydropantolactone;Dihydrophloroglucinol;(4E)-2-Oxohexenoic acid;2-Oxohex-trans-4-enoate;2-Hydroxy-cis-hex-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoate;(2Z4Z)-2-Hydroxyhexa-24-dienoic acid;5-Hydroxymethylfurfuryl alcohol;25-Bis(hydroxymethyl)furan;4-Hydroxy-25-dimethylfuran-3(2H)-one;Dimethylhydroxy furanone M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 127.0401 182.9 3;3;3;3;3;3;3 127.0499_37.3 17345613.6 8144983.1 9627479.1 9785351.9 15777729.2 9365585.8 8776404.2 8744295.9 8437870.9 9354220.9 8776793.3 11668279.8 10487387.3 9377751.1 8699693.3 8903523.4 10733586.4 9713116.7 8817985.2 8875325.9 9957631.5 10564423 9005758.3 9295181.1 10889497.3 7975293.1 7609987 10773715 10195007.9 8908831.1 10939729 9570078.5 9045612.3 9125113 9640717.6 9260728.9 9096174.9 10243523.7 9283553.6 12413596.3 11636209.1 11122710.6 10291200.9 16005876.7 15362721 14497794.2 17809379.3 17865893.4 8197861.8 8205416.6 15645790.1 9839076 8210589.9 7166522.4 9222334.8 9477092.4 10790128 13281328.9 11130356.2 9869995.3 13062877.6 10052032 10224472.7 9606549 12880591.4 14181834.8 10045273.6 10066628.8 12247653.4 11836252.3 9269328 8493624.7 10249943.8 12968142 7697356.5 8336489 10349589 14668342.3 11158050.9 9930796.4 11650533.3 13497106 19231681.4 10417934.1 11208168 15198552.4 11929285.9 12452757.3 10244592.6 8502989.3 11358753.6 9353682.8 8905788.3 9475710.2 8995484.4 15025409.8 14003511.9 5958631.5 6706837.5 7154272.9 8754863.8 7802388.9 7367987.3 12512600.7 11155391.8 10776131.8 14150481.9 10850364.5 11294931.2 14594064 10481607.3 9585202.3 10122362.1 10917733.2 13947963.7 11750515.7 14392788.1 9497494.6 11676290.8 9170467.3 11866842.1 12190891 9580570.1 7991299.8 12761615.6 9962804.5 11119486.4 10263459.4 8847180.9 10013455 8993679.3 10263486.8 11910511.3 10284972.6 10361046.3 10369508.4 8522008.6 12304452.9 8223938.4 19644706.4 14714874.3 8843644.7 15367877.7 11367550.8 12406394.6 9574266.4 10666329.4 11346567.7 11414771 10450034 10648127.2 5876941.4 10905285.3 5991434 15473321.9 2649898.8 11677116.7 8652953.1 11162365.7 12553281.6 12894793.1 13349248.2 10030930.8 10415573.6 10867969.3 14228341.8 10124161.8 10677044.9 6617263.8 12600770.2 10953642.8 11748594.1 10890759.2 9253801.9 6451700 10338660.9 11055265.7 7363210.8 8151335.5 14775642 10080735.7 12751383.6 8711749.6 12081217.5 10924642.1 9927591 14450299.6 8716033.8 13832857.7 11468613.1 9869368 11769095.8 10903505.9 12073630.3 13762818.4 10630037.8 16146617.3 10263979.2 8254549.9 9566481.3 8392516.6 8930426.1 10643901.4 8497693 9414692.6 12708195.9 14715368.5 13212787.2 13627001.3 14460669 10997093.4 9800147.3 15139146 12584784.5 12178610.5 13299659 10659736.5 8807227.5 10842990.8 11108487.4 11522396.3 20222363.9 9044249 9085275.2 10527596.7 9633537.1 12181142.8 10590181.9 10699126.7 14915674.9 10791959.1 12626510.8 8902400.9 9991340.6 4774791.4 9669164.1 8777519.4 8399918.2 7692934.1 11629407.2 8908194.4 10910204.1 8501344.5 7564549.6 6962228 9226681.7 10537667.8 127.0499_37.3 C06975 Echothiophate M-2H Unique InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N 127.0499 37.3 4 127.0765_150.4 593400.3 144618.7 400500.4 346516.4 453992.9 424400 335527.7 423924.1 447274.4 269531.1 270814.5 176920.1 149150.2 272035 164702.8 304960.5 218380.3 479701.3 312145.7 192637.6 194984.8 353580 248667.6 190534.7 295129.8 430394.4 362391 344955.9 360010.2 377967.1 220136.9 141433.5 366629.1 118574.5 189149.8 378748 299845 238832.3 178414.3 192845.2 256235.3 301910.1 291722.7 384034.1 174694.9 251382.3 122909.9 232150.8 378306.8 181201.5 515688.9 280849 208998 334907 360149.5 280501.7 495058.7 231363.4 281014.1 227863 150087.6 309835.8 252038.1 186154.7 358647.4 378141.1 217368 437081.2 191618.5 278915.2 350727.2 607513.9 327555.3 279863.1 435681.8 381331.8 200755.9 285646.1 387207.1 315245.7 101553.7 372199.3 158723 220281.4 116339.2 186622.9 233313.6 415836.5 227725 241294.4 212520.7 135727.8 545319.8 219936.8 171960.7 247715.2 544295.2 293213 317597.5 228347.2 379622.6 276032.8 514338.3 127166.2 360909.4 264360.2 501189.5 276271.5 80304.6 175718.8 110680.9 405962.5 177439.3 237980.2 278836.1 461661.1 296126.3 183729.7 149526 218095.2 346395.1 489675.1 339636.3 231175.1 478191.7 357431.4 279772.8 237492.6 168692.6 442942.7 240235.9 390210.8 249197.2 311702.9 294833.7 217435.4 556881.9 404271.7 205283.7 171729.7 164211.9 226938.7 307015.8 351945.9 213539.8 266266.6 320977.6 190865.9 381988.2 354152 334409.1 412643.7 291132.7 317607.4 449941.2 297222.2 126120.2 205319.7 529357.7 250726.7 147780.5 412530 268135.4 368034.4 517395.4 252321.1 587525.8 143604.3 464594.6 405304 133461.4 165654.9 282670.2 392758 285893.9 498834.9 321749 322605.7 159108.8 292207.2 318696.5 133197.8 280306.5 196177.3 251150.8 217090.6 253859 334994.1 300801.7 260326.5 231749.3 345170.9 106028.9 201104.8 293150.8 103835.3 298478.8 305368.6 250476.7 189543.8 265863.5 221452.2 394202.5 142497.5 442430.8 325208.7 209427.9 197558 419761.1 221149.9 151775.4 298818.7 211033.7 429421.9 199834 281647.4 471872.9 247904.4 256793.3 271319 267934.2 399305.3 403041.5 247004.5 299878.9 196538.8 424122.1 85194.9 220143.3 155769.1 208348 617846.3 218527.7 508547.5 408266.6 243484 251790.7 328555.3 381418.1 231694.7 231316.2 156715.1 304067.8 318175.4 382534.6 531294.6 242921.8 127.0765_150.4 C08487;C09822;C10921;C10976;C11950;C13714;C13717 Ethyl tiglate;Ethyl 2-methylbut-2-enoate;(E)-2-Methyl-2-butenoic acid ethyl ester;Cyclohexane-1-carboxylate;Cyclohexanecarboxylic acid;Hexahydrobenzoic acid;Butyl acrylate;1-Oxa-2-oxo-3-methylcycloheptane;3-Isopropyl-3-butenoic acid;3-Isopropylbut-3-enoic acid;alpha-EMGBL;2-Ethyl-2-methyl-4-butyrolactone;beta-EMGBL;beta-Ethyl-beta-methyl-gamma-butyrolactone M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OAPHLAAOJMTMLY-GQCTYLIASA-N;InChIKey=NZNMSOFKMUBTKW-UHFFFAOYSA-N;NA;NA;NA;NA;NA 127.0765 150.4 3;3;3;3;3;3;3 127.1129_77 0 4041925.6 16014074.9 16372084.7 0 389987 0 0 0 0 637763.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18328264.3 18566525.4 262427.7 0 477206.9 0 893298.2 0 0 0 0 0 0 0 0 0 0 0 0 0 693301.5 0 0 17576475.3 16938164.8 5121348.3 4767721.2 18181310.3 17829689.7 0 0 0 0 172507.4 0 0 0 205092.6 0 0 0 0 0 0 0 0 0 0 0 18229406.3 18043100.3 0 0 0 0 963439.5 0 0 0 0 0 0 0 0 95383.5 0 92594.2 67362.4 0 0 0 0 17085359.4 16570850.1 4644170.1 5176637.7 18293204.4 18087032.5 0 498565.2 951298.5 481758.4 470813 464070.7 538177.8 497299.3 583662.7 0 0 522463.5 468218.6 566040.8 585887.9 505738.6 0 0 666190.8 0 17839552.9 0 0 499029.2 0 644635.5 0 0 0 510677.3 0 0 0 0 605730.8 445177.3 556525.7 0 0 0 1184721 0 0 22733710 22495245.3 5899346.4 5579338.3 18251469.7 17805169 660838.2 518902.6 505917.8 0 618126.1 603874.9 644897.3 591759.5 1174525.8 578996.4 536247.5 532453.2 504652.3 521809.8 663626.8 0 768785.9 526749.3 0 0 976227.6 19380213.1 18665365 487097 0 0 0 0 0 0 0 0 604283 565681.8 0 0 1104576.1 548369 0 704507.6 0 0 549714.9 523829.6 25540221.1 16377246.9 5282355.8 4117441.8 16720318.2 16485790.1 0 0 9336.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16882979.6 15992304 0 0 0 0 0 0 0 33346.4 0 0 0 0 0 0 0 0 0 0 0 17909628.7 17258774.6 4090598.9 0 127.1129_77 C01545;C07288;C14272;C17145 1-Octanal;1-Caprylaldehyde;1-Octylaldehyde;1-Octaldehyde;Sulcatol;6-Methylhept-5-en-2-ol;6-Methyl-5-hepten-2-ol;1-Octen-3-ol;3-Octanone M-H;M-H;M-H;M-H Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 127.1129 77 3;3;3;3 127.8703_29.1 1698525.6 1964695.6 1067391.4 1226268.1 1740545.3 1594516.3 3155138.6 4549228.6 2727150.6 5668504.6 2235326.2 2796932.1 1222118.7 1608496.2 2801581.8 1431031.5 1118595.7 1078488.7 1696134.1 1435929.7 741002.3 1443967.6 2829312.3 2254535.2 1568911.5 1851096.4 1036702.4 2883283.8 1778221 3940992.5 2283192.9 2707565.3 966180.6 1214304 918537.6 1811025 1607453 2398118.8 2427230.5 2911784.2 2577443.9 2469085.3 1808764 2115768.4 2125738.4 2448447.1 1816791.7 937053.9 1708404.5 1840089.7 4204460.1 2713509.2 1996986.8 3008817.1 4123605 1977937.1 2431204.9 837294.7 2029159.9 1113972.9 1233747.2 2346874.8 1722662 2902806.2 1144956.9 2482680 3107764.1 1838050.5 3083921 1342990.8 3865790.3 1802835.8 1472843.1 4143277.6 2107479.1 2383207 2785160.9 579422.9 1048085.1 1431554.7 1245364.3 2723472.2 524870.8 835159.3 2091706.8 2500528.5 1849516 1936082.9 3414433.6 1769719.1 1725114.1 2971934.1 1023414.4 2550158 2936985.9 2729458.3 771993.8 0 4027540.2 1933461.4 3159750.6 3055590.4 3740854.8 717070.6 2239040.1 1876218.2 1760893.3 1416580.2 3268326.9 1584102.6 1950549.6 2589841.5 2360325.3 2471460.5 2296233.1 1276557.3 3092396 1173164.9 2243624.2 2108718.7 1479865.7 2204719 1965107.3 4252286.8 1626299.9 1922262.2 396308.8 2222464.6 1329514.8 1968006.2 1758273.4 2887982.2 1180708 2361665.2 1636351.8 1965918.7 1109874.2 810315.6 2195301.7 1343310.2 1343002 2122128 1275822.4 3342418.4 2287857.2 1520162.3 6083111.1 3008835.9 1886017.7 1608997.9 1580195.7 1417586.4 1821644.4 1496929.3 1508986.4 2444562 1858110.4 1700564.5 2058207.9 1336904.8 1325604.4 2543471.2 3244249.6 2275521.9 1371239.6 2617173.5 1544852.6 4847457.8 1225763.7 1567555.9 1569688 2740471.6 1776366 1311481.3 1370300.8 1931810 1631708.1 1518576.4 1508488.7 3152122.6 2219712.2 2236020.8 1874308.3 1815349.2 1778340.6 2014183.4 2741584.2 1911667.6 2439973.6 1880945.2 2234084.8 2387849.4 2291531.6 2464523.2 1571031.4 2190811.3 8187244.8 915121.1 1741134.7 313284 2347341.9 1848058.7 2152305.9 1696110.1 1392849.9 2004212.1 1618390.6 1700176.2 1373351.6 1277193.8 1247513.9 1688425 1520383.6 3358332.1 2180845.1 1751204.8 1126843.7 2827925.6 2671324.9 2007159.9 1193578.9 3246362.8 0 3182935.9 1277509.8 1512401.9 3630871.1 1150122.4 1224643.8 2571967.7 3663022.7 1749409 2866992.4 2207290 639300 1967840.3 2174883.7 2633465.6 1558902.6 2449161.7 4436169.2 6320867.7 1870875.2 308369.4 2435235.5 2809509.8 1294164 127.8703_29.1 - - - - - 127.8703 29.1 4 127.9434_19.6 1660486.3 282765.2 336962.2 317035.3 285309.1 378942.1 1638887.1 311371.8 338329.2 306876.3 312611.3 412517.8 350043.8 284641.3 1073318.6 352371.1 378218.6 372307.1 330005.7 319586.6 497421.7 319293.7 1336190.5 341907 343056.7 315961.2 310319 272535.1 391521.6 328440.1 321120.1 1272419.1 365374.2 337456.1 409359.6 310777.2 317815.9 355489.6 330282.3 342251.5 305423.1 1599994 1617662.1 1358951.9 278556.7 329238.4 295466.7 281813.8 298564.6 329871.2 239713.8 0 0 0 315096.4 1353698.6 399325.2 333339.6 319541.8 350035.5 396086.9 393041.1 1122574.9 336862.1 361002.9 371442.1 337677.7 375179.1 438666.2 1001311.9 352928.2 312858 338284.1 444102 2583503.4 0 377605.4 417337.9 356108 325661.3 350114.5 634176.1 335369.6 369224.1 294691.8 298358 370084.8 316065.2 1074709.2 304902.5 317874.5 289243.3 289923.4 300466.6 317514.2 296369.7 317105.6 927988.7 972209.4 0 0 854474.6 508103.1 352820.6 402417.7 356283.9 374850 349875.1 370400.5 343541.6 370252.2 342482.8 403859.2 350689.1 391870.8 364816.4 440897.1 403641.7 351115.7 1434161 329520.3 392071.8 345420.9 1572924.2 376136.1 393186.4 1466358.3 318264.2 361412.6 337603 327836 391544.6 374488.2 363186.1 349598.5 350173.7 344371.1 0 380655.5 334833.8 380506.2 324666.5 318525.2 326974.4 406549.4 473697.3 2539057.5 230664.9 0 314564.9 223542.6 803521.6 251398.8 213307.7 229444.9 938069.2 975779.1 213058.7 1448650.2 272665.8 1327468.3 262199.9 1246250.2 1059372 948201.6 289667.7 682487.4 228427.5 282966 260493.7 222477 267648.9 1155772.9 221756.2 216084.9 1033841 2056835.1 235391.2 231694 888641.3 1045277.8 227428.5 236927.9 246768.8 227626 226309.8 235605.9 219580.6 248727.8 272489.1 875698.3 227808.5 241253.6 240514.4 252515.7 225100.9 762966.7 254162.2 520885.9 329530.2 641049.4 629974.5 508355.6 378362.9 393561.7 338419.2 472245.6 467958.7 401761 520478.7 440510.1 417826.6 598788.1 352134.5 496575 440959.5 297765.3 352254.7 2658985.9 406448.7 386009.9 419922.4 1118109.4 0 441724.6 447069.9 421601.5 440419.4 379988.9 485711 491857.9 418174.9 372895.4 357553.4 0 408573.3 362458.4 403707.9 395919.6 439267.6 439047.7 369189.5 321196.1 338669.1 350661.9 1263809.1 370278.7 127.9434_19.6 - - - - - 127.9434 19.6 4 128.0046_215.7 2962560.1 1776828.7 1208195.8 1636971 1998371.6 2546789.9 2045339.9 1771848.6 2319790.1 1789380.9 2409465.1 899827.8 1007280 2188938.9 2140827.2 2559233 1930888 3180153.3 2311339.7 866642.1 3323587.2 3104757.8 600318.8 2934003.7 2274377 2153799.1 2167552.4 3702363.6 2954285.8 2257894.6 2786534.9 2675034.9 1528464.5 1349623.7 4648478 3026171.3 2824333.7 2097548.2 2309514.3 2188810.9 2168451.5 4231014.9 2622837.7 4580521.5 3055194.2 2126423.6 1223688.9 2129658.1 2341376 1719015.5 1929173 1074093.2 1614620.1 1315261.6 1987363.3 1615212.3 2704893.7 2118029.6 3906761.7 4828377 1919479.4 1642011.8 1805766 1820527.3 1874247.9 4746823.1 1408824.9 1171934.1 3588227.2 3470179.8 1959664.6 3403932.2 1376675.3 2781409.8 1542487.5 1418493.9 1733701 1219038.6 1879667.7 4343035.1 1912062 5052660.3 2010613.8 2509618.9 2092077.7 1984240.6 2223747.9 1683463.5 2745374 3586361.2 1620202.8 1482583.5 1593507.4 3017392.9 3192530.9 2421272.7 3235150 1492608 1056120.2 2101667.9 927403.5 1545101.1 1309726.2 2421049.4 3277182.3 1211492.8 2067160.2 2149942.4 2831410.4 3842516.2 2852681.5 1141173.9 4050045 1525564.3 1774669.3 768899 3342589 825504 2918093.7 3717256.3 1005623.9 4135559.6 2789646.2 1283319.6 2069426.7 3460919.3 2777212.2 2287929.8 2726683.7 2971477.9 1426551.9 1802208.1 3815608.7 1501748.6 3058614.8 979930.7 2948858.3 3338561.1 3860181.8 1628194.6 1956943.9 1360631.6 1178826.8 1805791.6 3087052.2 3170338 2466635.8 1751885.1 2927347.3 2225628.9 1619049.9 2228787.9 1231366.5 2256172.2 2321675.7 921513.1 3446756.9 2149078.7 3610866.4 2795764.1 2845872.8 2151821.3 3858033.6 2227893.5 1876344.4 1259640.5 2399101.3 3465087.3 3654594.8 2487618 3923728 1550926.6 3176243.4 1486851.2 1529848.9 322064.2 3542670.9 2484175.4 3534085.6 817067.7 3342131.4 1950214 2376789.6 2043401.2 3448722.7 2069913.3 0 2168562.6 2984908.5 3860105.8 2143520.2 3926047.4 0 2224479.1 3210098.1 2377861.3 830417.1 3482477 892530.5 1642894.7 1297219.2 1477052.1 2074800.5 2557885.4 1600406.4 2644089.7 2455221.3 2690410.4 3835742.1 2639076 3666059.1 2714572.7 2475438.9 3864827.6 1199315 2474474.6 1891153.4 3762010.7 2572691.7 3523441.5 2528353.6 2395320.8 1329992.1 1823924.1 837610.6 2972288 2808906.5 3607951.5 3565763.3 3070621.9 2074519.2 1973385.2 3269094.9 2111781 3546553.4 3654108.2 3497548.6 0 2738937 2151626.9 3552992.2 807910.6 3452664.5 977869.7 392912.1 1189027.6 1977011 128.0046_215.7 - - - - - 128.0046 215.7 4 128.0047_294.1 2008086.7 793679.3 471491.2 1054030.2 931759.1 390844.6 1188105.5 754681.2 506126.6 1145140.1 691191.1 968927.6 718177.8 1487143.2 959380.6 1449680.7 712660.5 1118757.9 1589711.1 885526.2 1277960.8 1497728.1 1294463.6 294019 550851.9 941249.6 837492.4 552484.2 1279468.7 631997.6 893240.9 966494.8 1267046.8 1271804.9 262929.2 1483124.6 1238683.4 1067595.7 521293.4 1442436.3 532432 910508.4 448474.7 636895.9 496291.6 632175.8 580750.9 133031.1 838855.4 1087694 795956.8 1014180.1 952144.5 995215 549186.5 715674.1 775676.4 1301105.9 1336668.7 665301.6 1661457.9 536437.2 1570870.8 583709.5 763076.2 1325063.8 693577.6 1160342.6 1445583.7 1545998.1 1174437.5 1342416.9 435450.8 1096012.5 350272 750728.1 598567.3 661874.6 390502.2 1303424.7 343165.8 527916.5 630813.5 1083782.6 1463463.2 529593.9 210151.3 566334.7 1586976.4 1138276.1 655473.9 1349932.4 1171860.5 641693.2 373528.9 1303255.9 865285.4 700739.1 837102.7 777449 851844.6 408145.9 1303333.3 804438.8 402674.4 837365.8 875333.6 532710.1 1165596.6 1436057.6 900163.1 1456487.4 624383.8 1192511.3 981982.9 1498485.2 1481084 526678.4 1222217.3 1072230.8 485892.6 922762.5 851877.9 595501.6 1250772.9 1247786.6 247548 731479.3 469482.7 1361475.4 530901.7 1315356.8 1177537.4 1314557.9 975715.2 306173.5 408720.9 1178781.1 665470 538549.9 1542064.9 821802.3 1488751.8 345450.3 421532.2 896548.5 717128.4 1175579.7 558817 515875.3 1379976.8 464855 495894.1 1091835.7 1311483.8 942163.4 1030364.2 1256322.1 572502.8 554621.4 671119.2 624420.7 915062.1 824036.2 1440129.6 744054.1 402768.8 670131.1 499560.1 499817 711070.9 623538.8 1029062.7 939051.1 1821511.2 496347.7 1178103.6 1453028.1 424870.8 675392.7 712744.8 924657.6 1619267.8 1631784.3 773628.8 1897355.3 751504.4 880231.3 1330523.9 306138.9 987722.1 1029321.3 903727.2 1245064.7 1245742.3 692063.6 506067.4 297184.8 1477479.4 644028.4 688308.1 713249.8 1161015.8 1501500.8 1054925.8 507470 999181.6 366552.9 541898.1 881145.4 549625.3 576011.2 880109.8 1664200.4 1013486.7 660939 849827.7 1161895.7 515639.9 1017563.9 1350659.7 1609359.5 1422759.3 1176405.2 1198507.7 968820.7 1041348.5 592470.7 849800.5 957610.5 823459.1 837781.9 1483913.5 975758.7 412588.6 795144.1 338961.7 555192.3 806679.5 1707237.1 594472.3 2083380.8 473688.5 423255.8 831030.9 475972.1 1530519.9 128.0047_294.1 - - - - - 128.0047 294.1 4 128.0088_19.9 0 1058583.8 225345 276080.4 0 0 0 0 0 0 23663.2 0 0 0 0 0 0 0 113710.7 0 0 0 0 22285.4 0 208937.8 249068.2 1076346.9 0 24252.3 0 0 216787 0 0 36691.6 1970.6 0 0 0 0 0 0 0 0 0 0 0 203404.9 190941.6 1597274 772973.3 3315303.8 2609525.4 0 0 0 0 0 0 109252.6 168397.1 0 0 101496.7 91881.5 94982.1 103928.9 101985.4 0 148582.3 182165.5 99841.2 134223 1044942.5 417848.4 0 109455.4 118031.8 113372.3 260425.4 150057 136157.4 0 0 93581.2 93715.2 0 147650.7 90448.7 0 157391 227914.4 117284.8 0 125978.2 165894.7 340236.6 312160.7 698925.8 2214799 814250.8 662271.3 0 158691 0 274160.7 235221.6 40029.8 220750.8 95868.5 0 114906.5 0 212149.6 17344.8 209622.3 169203.5 51776.8 0 0 607135.9 26094.5 784186.4 23348.1 250726.2 246950.3 0 36838.4 39011.7 31036.7 611894.8 115408.3 0 0 285726.8 14615.6 0 0 0 0 38935.9 58787.1 0 82655 564165.7 1198215.5 1233456.5 2478820.6 1593379.2 395307.3 40039.2 0 11561.5 0 0 0 0 0 0 1493590.5 0 0 0 32832.2 50756.5 0 0 311437.2 0 0 1111889 0 571558.9 52641 0 187109 0 23498.5 92749.7 449846.9 95441.7 0 49806.2 129059.9 0 10821.8 0 104940.7 1013928.7 0 3074.3 19230.4 184216.8 93137.3 23376.2 853601.7 958454.6 2146008 2446127.4 606292.1 634207.6 11217 0 0 0 124741.1 61621.6 4168.7 122370.6 92915.4 19043.2 206595.6 13449.7 55902 15021.2 36196.3 836674.5 0 1607.7 84369.5 201877.2 851174.8 578944.9 0 53712.2 321425.9 11954.3 0 522926.6 87303.7 1382696.1 0 0 0 25039.5 0 38778.2 188425 61651.5 0 22485.3 380838.8 397159.6 363657.1 2143917.6 44006.9 128.0088_19.9 - - - - - 128.0088 19.9 4 128.0102_116.8 0 0 0 0 248152.1 228522.4 183466.2 246164.9 162115.2 157832.1 278850.2 225907.2 119087.4 267361.1 362341.5 229596.1 143748.8 261625.1 0 282874.2 275391.5 230553.8 238044.4 156002.5 328570.6 158569.3 0 0 220966.2 254688.5 384623.7 196207.9 381982 188333.2 78313.4 300991.3 210433.2 397068.5 247843.5 229584.4 357384.8 189055.3 199128.8 384171.5 113321.1 254771.8 295900 354583.9 209383.5 0 0 0 0 0 191641 312084.3 341402.2 236122.5 273000.6 377225.2 206257.9 0 217929.7 319440.7 167552.5 319340.1 156152.3 224580.2 267494.2 299165.5 203245.4 128896.3 146768.7 188427 0 0 328400.3 214607.9 298862.2 205410.9 0 430819.4 249719 188157.7 194266 168224.6 213685.9 95825.7 233751.4 257102.1 312386.4 312327 0 161001.9 133270.8 260050.9 485457.7 0 0 0 0 0 0 271429.9 352506.5 324084.9 176547.4 123139.9 324506.2 137477.4 309980.1 251975 344233 273018.7 240371.6 164510.3 234784 240685.3 192196.6 364209.9 216077.4 237170.1 406223.8 0 220843.8 350336.6 250300.5 182091.2 175330.1 124725.3 340014.8 125113 251605.4 336864 286266.7 287139.2 281757.7 123452.1 250415.9 303327.2 120996 380503.4 100000.7 397203 168345.4 204474.5 0 150573.6 0 0 0 186754.2 311960.3 218357.5 248485.4 190061.2 328703.6 206274.6 300691.5 217191.5 122588.4 257763 313610.9 377817.1 263747.7 185486.4 222129.6 244435.3 245434 236091.7 120180.3 146348.4 83748.5 214077.6 315729.7 116400.9 180642 472570.2 371733.5 271252.6 314295.1 494382 280449.6 288094.2 207528.1 115253.3 211985.9 302400.3 303750.2 282855 211541.9 215585.5 298056.5 259833.3 146114 176385 0 0 0 0 237252.4 0 336604.9 224091.1 219464 255013.9 215054.9 155701.1 305519.2 193194.5 361505.3 96551.9 261622.8 279526.3 455986.8 295415.6 356616.3 175527.4 221799.9 174123 352396.6 198725 0 0 278123.3 237107.4 142789.8 129206.2 271606.7 316586.2 259949.2 0 111342.6 347127.4 75323.9 248171 268746.4 285956.5 251619.8 279824.8 224876.8 349267.4 353432.1 0 0 0 93161.4 128.0102_116.8 C06554 Cyanuric acid M-H Unique InChIKey=ZFSLODLOARCGLH-UHFFFAOYSA-N 128.0102 116.8 3 128.0265_39.2 2159051.2 879718.4 3379347.4 2162347.6 1917973.8 1142387.4 1056170.7 1092097 992964.9 1106671.9 1065438.5 1118394.6 1265248.2 1113360.2 984453.2 1038941.5 1098082.6 1116704.5 939268.8 1057538.2 1107217.9 1062438.9 1050364.5 1105174 1101979.7 6231008.5 3390361.6 1213599.4 1119433.6 1034159.2 1118758.7 1142691 1065271.8 1060733.3 1543122.4 1120333.3 1058895.4 1225783.8 1058427.1 1238180 1392377.8 1059532.2 1250344.5 1971879.9 1896682.8 1779572.1 2119955.1 2161618.1 1723789.5 1676193.5 1611358.7 291678.6 3163368.9 221229.5 1140944.4 1126286.4 1238185.1 1229918.1 1410799.5 1348011.8 1310861.7 1196117.8 1341059.8 1151719.3 1174129.3 2127621.5 1304654.7 1276701.8 1395163.7 1453774.6 1204614.8 955600.6 1083361.7 1457333.2 2452354.2 3637948.1 1467342.5 1554546.9 1556593.1 1388165.3 1376008.8 1430203.8 2433792.3 1197045.2 1569086.8 970091.8 1017087.7 1254648.5 1103465.7 1160306.9 1532027.9 1094191.1 1211268.5 1346613 1311318.8 1499083.9 1505755.4 4684532.3 2433380.5 321407.7 391774.8 2202552.4 4070755.7 380319.8 1460255 1187907.7 1668235.6 1321977.2 1543995.5 1624551 1443345.6 1137080.7 1283907.7 1486957.1 1641642.1 1287006.3 1183945.1 1154933.9 1178591.2 876083.7 1165855.5 1307358.5 1028872 3901860.3 1304555.7 1177413.6 2331462.3 1302266.6 850018.9 1217034.3 914059.5 880829.3 1601284.4 1131353.6 1105548.7 632509.9 856645 3422726.5 712796 3840072.4 2130126.4 1126113.4 2116578 1731911.6 1619457.8 1353235.1 997031.5 1291606.7 1172939.8 1258328.2 1520256.4 603215.3 444312.4 744751 5223057.6 0 1658821.4 1309805.9 1970321.2 1897437 1295274.4 1308369.2 1639042.8 1818912.9 1228416.7 3436607.6 1562567.5 1648429.7 355412.9 1523476.5 1592016.3 1317777.8 1315788.4 1471422.6 520673.7 1466035.9 1699694 809612.5 979098.7 1690415.5 1425387.4 1537452 1079563.5 1907785.6 1657758.5 1544496.8 1815680 1084399.7 1653870.6 1321421.5 1254243.1 1511875.5 1528273 1225450.9 1106224.7 1101847.3 2496181.7 2181581.4 517836.5 1001398.7 3178074.2 5979927.9 1207759.6 1044685 1336626.6 1282084.4 1093364.8 1259393.4 1253551.3 1351192.7 1188742 1205332.3 1138790.7 1428511.3 1372435.5 1220986.5 1276158.4 1132013.9 1517433.4 1221806.1 1211635.2 1151536.4 2379130.4 3750430.5 1340623.8 1180517.9 1138504.9 1201535.2 1352776.8 1367881.9 1095640 1085899.1 1099917.6 1298465.2 1517968.7 1159042.4 1089881 1053731.2 1024668.2 1253199.7 1148726.6 1084741.7 1029102.7 1856340 1860290 1535781.8 1232895.4 128.0265_39.2 - - - - - 128.0265 39.2 4 128.0353_25.5 29347426.3 135762512.7 58376691 61174696.9 30839883.4 22694901 28685840.2 24556059.8 30959724.6 31116976.5 53249257.3 27060505.8 32697467.7 21098360.3 23648866.2 19550233 22630154.7 34709342.3 67414450.7 36666988.6 38780964.4 26035010.5 28989431 50698690.2 32443754 59367618.4 52802687.9 169533611.1 40196607.3 40949609.5 26176955.3 30509074.6 77442394.5 24744061.3 19430583.5 54334297.8 38788428.9 27192508.9 30657969.5 39782506.9 19771615.4 30688507.1 25245868.6 29937171.6 24829350.2 29710667.5 26785147.6 28722455.1 55799935.6 65518466.9 173232537.5 182807626.5 82006523.2 72688996.2 19468667.9 23371068.9 19997819.9 27081217.1 18347216.4 28004841.2 31892421.5 62191136.1 24854546.9 20631973.1 27803444.2 26253674.3 31784251 24610872 31058629.2 29803373.3 44073898.3 49135865.2 29263006.5 45151038.6 80320743.6 79204791.3 21047300.5 37565815.7 38062511.5 32655018.7 72676560 40426630.9 35158721.5 19851744.2 21641541.3 29263793.9 27498740.3 21953413.7 39773666.3 26482428.6 22736482.3 48274510.1 74967334.9 31733421.2 19401093.3 29236155.8 41910694.2 79124014.5 79640916.4 166445245.7 172375032.8 74376081.1 65181159.5 22063874.5 36512446.1 28564864.6 34693046.5 48961784.8 28090934.7 42214622.2 33022299.2 24608725.9 38551669 31440929.1 48170551 27617959.1 45625045.2 45598445.7 34911961.2 23952980.7 27445623.1 66859953.6 30090570.3 71952713.9 28382944.8 45305868 26231021.5 26479773 32541850.2 33042724.9 26145207.9 83779714.2 31825643.4 27751530.9 23915244.8 59784470.9 27176293.1 10071038.4 25036208.8 23830152.9 28579789.2 31482435.6 36910009.3 22033775.6 32180252.7 67694946.1 99524667.4 105935405.1 172664385.7 141430178.2 55553805.8 31505648.3 31523725.9 28007981.4 24818862.6 13033682.8 19918396 18100927.1 24902221.1 19970546.8 24468965.3 37654648.3 32942863.6 25092278.5 41996244.6 29508120.9 25224385 19099823 74466582.8 30363913.2 22434486.5 30678289.9 24418520.6 97286585.1 36702319.5 41018250.7 49954599 32211055 35689228.6 47348389.4 92279216.9 43920234.2 17657207.4 30780035.5 52713659.8 32234689.7 33492873.3 30230978.5 49065218 27353702.8 36354713.9 31354713.7 31791961.3 55078875 45521784.4 38251998.2 101325739.9 67976787.9 192032272.8 141847273.7 56468551.3 58082342.4 29673465.1 16900651.4 19102541.2 25533899.9 40782774 31428176.5 28533814.1 45067490 33083652.9 31820413.3 48278878.9 30066495.6 29503724.7 31485941.4 29871002.5 30479422.8 18897291 22762489 41890340.8 49296744 94255307.2 74791833.5 24586538.3 42571709.8 64350897.2 28873264.9 20067350.9 72105570.5 40726271 149016335.9 16674315.7 17568801.8 6904033.7 26396633 26331017.2 32786865.3 47521499.5 35703495.1 17354959.5 28242611.7 25424925 63754737.2 63653041.7 163005312.2 28840705.6 128.0353_25.5 C01877;C01879;C02237;C04281;C04282 4-Oxoproline;4-Oxo-L-proline;Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N;InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N;InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N 128.0353 25.5 2;2;2;2;2 128.0449_131.4 1444101 1516800.4 1341086 1081698 1099420.1 1064786.1 1887537.3 867381 1486500.3 1559004 1900779 1005302.3 1463993.1 1585724.6 1465457.1 1103850.6 1280356.9 1484572 1804300.2 1073445.8 761622.9 2028099 1160783.8 1768506 1310711.5 1561136.4 1472801.2 1859467 1691254.8 1886095.5 1040061.4 1859497.7 1965070.1 1950109.6 1107230.7 498699.8 2131516.7 1575903.6 709632.8 1648867 1378296.7 1493104.6 1115845.5 1263116.6 1328739 1636488.5 2040915.6 1705397.4 2344831.5 2426874.7 1130146.1 1558925 869890.2 1190266.5 766271.7 1291950.3 815501.4 1833491.5 1472626 445620.4 1346637.7 1393408 656090.1 1550781.8 1114116 1333281.3 2010820 1648964.2 1128417.8 1421913 1958303.1 1802330.5 1004633.5 1714575.5 1048964.6 1356669.1 1675906.6 1905979.9 1854629.9 296664.2 722262.6 1470410.5 2358811.5 2398095.8 1578586.8 1353188.4 1506595.3 2110403.8 1564020.7 1397706.7 1669022.9 1482304 1519365.4 1179675.3 1027460.1 1784028.7 3318192.9 1950339.6 1894786.5 1834646.1 1975356.3 1122537.1 1705901.3 1329417.1 1672254.5 2317131.4 1356123.8 704139.2 1780759.6 1681190 1656123.2 2765890.2 1953535.4 2102714.1 1298334.8 1166969.2 1101180.6 2195415.7 866189.7 1175702 1162658.9 921601.4 2009130.2 1655444 2656628.5 1297701 817511.3 1886888.7 1991163.8 2339602.4 816843.4 1485816.7 660333 1101192.4 1414859.7 1961195.9 1438228.6 1023475.6 1146842.6 1995845.8 908473.8 1627031.7 573048.8 1813177.6 1776772.7 1211271.4 2093537.2 2148977.9 759658.4 1273537.8 1349018 1781144.7 2075301.5 1218085.3 957249.2 1151022.5 1899718 2397191.3 1789293.4 1371203.3 630694.1 534265.8 1415994.6 1848605.1 1492844.1 1016133.3 1073328.5 1079867.7 2239103.3 1657346 1281781.1 1450616.7 1671468.5 758452.5 1057137.6 1325918.6 1848510.7 3100261.6 2155346.8 1665429.7 964316.5 1713907.9 2134992.7 2046463.6 1422241.8 2278995.9 1161604 1721256 837035.9 1036206.9 780695.4 799177.1 2835557.6 1116712.1 1894571 1778782.8 1109470.7 1930029.9 1516893.6 1134115.6 1003845.9 1196005.7 1056248.6 1161875.3 1392867.1 1191943.6 1481281.8 857240.3 2032215.3 916244.3 980906.8 1508029.4 917318.1 2214628.4 1037562 2293662.8 1697364.9 1227771.5 1288193.4 1242183.9 1401005.1 2581298.8 1101705.6 1093127.5 1001579.3 2034348.3 1914547 1656102.9 1171707.4 1368835.7 3042017.1 1085132.8 1167804.9 862137.9 1853725.6 1352585.9 2840315.1 1363795 2272384.4 1190267.4 2205757.2 1415186.4 2403179.3 2318684.1 1577599.5 2107360.3 1967231.3 128.0449_131.4 C19031 Fluenetil M-2H Unique NA 128.0449 131.4 4 128.053_39.4 203267115.2 102076987.4 119188017.3 118634089.6 180510531.8 115247274.7 109656338.4 108289996.8 104939539 113707181.3 112235807.1 113454383.5 126785132.8 115291247.2 108072581.9 110242952.5 113236005.1 115907763.5 103914023.8 110444670.9 111393964.6 112505379.6 111765601.9 116592967.3 115016096.6 100219807.7 100377040.1 124100433.7 121229365.3 112121687.2 119390844.2 118155136.9 111573239.1 112523230.2 120052017.3 113768223.1 113284148 123817415.4 115288977.4 129655320.7 142222086.7 112344217.1 127378315.9 186967425.9 181657148.8 172038736.2 205110829.8 209423529.5 105401395.1 104037748 183699460.6 127174021.2 104189727.6 96201095.4 120290150.1 121204393.3 126684253.1 130356091.7 149385889 130498363.5 130878748.8 138172259.5 134636196 127764152.8 129618300.9 203453674.8 133406208 136524106.8 156047205.2 144866176.7 123847757.1 107818187.6 115440441.6 134911035.4 92672373.3 100031361.5 142666527.6 150504801.8 141326115.2 133570903.5 137203666.8 148330972.1 209756618 120855596.8 150496651.4 102296138.4 111552914.5 117431395.1 119988277.1 109620864.5 151466872.2 121082477.5 116472018.6 122626373.9 114739709.7 139215032.4 134610397.8 75625609 75732736.8 95579916 112351215.2 100402777.5 97456476.4 81194783.3 140268933.7 127535396.5 148609906.5 128257682 143440658.2 144254892.3 139365690.3 124839289.8 129953640.3 138697581.1 150246459.7 129425861.1 129090449.1 123813367.6 123181372.4 113784268 127275193.2 133659958.2 122322751.6 106491790.6 132972940.6 124545374.4 123892013.9 130720410.9 112250876.7 126967623.2 114762472.2 124518102.9 148377920.1 130814949.6 137312517.1 107717096.4 111903112.7 152971786.6 102779880.7 243755061.7 168328027.6 114043512.4 158828304.7 146205126.5 144638958.5 124472389 136887829.6 144906179.1 145785806.7 134122738.3 144586506.9 81693829.9 71371780.5 83147768 194212503.6 42420982 133700599.2 116952832.5 146590955.5 144337993.7 111837179.2 127214231 133089272 138538655.3 128629469.7 149694623.5 132908272.8 141982566.7 70080752.6 131203851.5 139927055.5 126214709.1 128510722.7 118867076.3 89713596.6 138425804.9 144778609.9 98901527.2 108219757.5 141962250.7 134419881.9 137920407.7 113333769.6 156223609.8 141731662 130958150.3 147589945.7 116058392.2 144042252.7 122926000.6 127500407.7 132998326.7 143222473.6 125984848 106987290.1 116054892 216094667.2 134335285.1 109496995.5 136713223.3 117436246.5 114216039.4 110201755.4 105526561.9 136576658 140069875.5 121168501.9 132138992.2 131750404.2 168003042.6 139555704.3 130134668.7 122584974.2 147844717.5 152955114.5 122626268.7 143216234.2 116352807.9 160353029.3 130260546.1 121137027.3 124232356.9 130491312.4 119959469.3 158507286.3 139287851.1 120259290.2 126968298.8 149905737.1 168086848.5 133290004.1 125658549.2 125317334.1 146807902.5 26161930.6 117438434.7 118022328.9 111622593.2 94766959.3 152372384.7 119654762.2 130937404.8 116178517.8 90738162.1 82549346 120835026.2 143969298.4 128.053_39.4 - - - - - 128.053 39.4 4 128.0619_19.9 2186955 359780.9 0 0 1366616.6 711863.2 1217084.2 1304139.8 1105847.8 201696.5 0 660673.1 888069.6 806940.5 1763159.4 870846 942788.9 0 0 34661.5 494801.8 898772.8 1688480.5 0 1003650.4 0 0 346350.4 259968.5 0 1784957.4 434915.5 0 413064.9 1285140.7 0 0 332550.9 529688.8 0 2393265.5 439338.6 461534.1 0 1463704.6 499804.6 966641 0 0 0 634535.4 1090825.1 3121514.9 201868.8 1322067.2 1249486 2671703.7 137799.8 1370140.8 135680.7 177046.4 264357.4 136316.8 1020926.7 131404 1585936.4 157626 981388.6 280373.7 155821.9 267950.5 236007.8 151695.9 215083.1 470908.5 2355376.4 142286.2 198356.6 169611.6 183543.2 369744.9 176499.8 182173.3 123493.5 630941.6 149491.8 149827.6 134264.4 194090 153139.9 137844.3 234926.8 397346.3 187941.5 125683.4 180849.5 213062.6 451429 487102.4 1019889.2 2489768.2 955210.5 925178.7 1043213.3 388305.5 222957.3 391196.7 503590 229947.4 386749.9 280599.8 135352.2 317565.2 236370.7 464431.1 165440.6 462772.6 319022.3 260614.7 164630.5 171744.7 747769.5 214464.4 1175249.9 235471.2 330048.7 306214.3 175765.8 182696.3 262006.8 166658.1 934307.1 240222.1 198304.6 186387.2 484159.6 188199.5 0 195744.9 142410.5 201015.7 253498.7 241957.8 168232 286058 736681.1 1382358.2 1532406 2823425.8 1161446.5 302934.1 100194.9 133032.6 93632.3 1589637.6 2826899.7 882111.7 208114.1 873097.7 1775805 62362.7 137140.9 98016.5 1327528 151697.8 156151.7 63106.5 1852017.4 335069.3 76812.3 794687.4 147111.3 1873407 450880.6 147588.3 120011.9 218481.2 90588.3 120020.2 152285.9 395834 117110.8 1881850.7 70004.8 189792.7 88283.5 95315.6 781049.3 147886.5 548556.6 121923.2 88599 116132.4 198738.5 148884.6 94091.1 680949.2 715918.1 1611137.5 1449000.6 605230 597907.3 722640.5 3897518.2 1400774 150508.1 191004.3 152759.5 242350.9 250140.3 181128.8 176359.7 268221.2 186314.2 165432.9 636141.8 804533.9 136102.6 937124.3 122591.3 212301.2 319449.3 749741.8 567515.8 153995.9 235555.2 338120.4 178435.8 1124678 394024 222327.8 901051.8 89149.1 573380.8 0 154081 158107.4 167011.5 242704.5 163701.8 2143328.5 134988.2 153604.3 333662.7 348672.2 1287262.6 155043.2 128.0619_19.9 - - - - - 128.0619 19.9 4 128.0718_165.5 579149.6 360136.2 438922.1 338553.6 337544.4 455268.2 516082.2 529247.5 410587.7 483273.1 426213.9 450647 265490.4 117088.8 488167.4 489495 171384.1 275355.5 329541 515474.1 443459.9 275427.8 528247.6 284880.3 480220 243122.5 348585.1 642669.4 406463.3 211115.7 258922.1 475355.9 365051.8 415006.8 454512.2 590763.8 339441.8 370788.9 297129 376356.3 508172.9 550593.6 311958.9 477752.9 457926.3 535682.2 640304.8 319844.6 297194.4 312157.3 570705.8 296644.9 346259.7 230837.2 271113.9 291368.5 190361.7 473562.2 641737.2 403096.5 499314.5 603082.2 511546.9 340604.1 343649.3 506962.4 398158.3 208356.9 278257.5 522673.4 548295.8 182805.6 523311.4 379994 346188.5 597523.2 713738 511939.4 572424.7 328310.2 436064.2 700132.1 474997.3 377263.7 471680.9 422503.7 368582.5 480150 328431.9 371675.8 222056.3 420319.9 406685.8 293769.8 390440.3 324081.2 389503.2 310961.7 451140.4 391939 536357.8 428107.3 459243 394957.7 202972.8 531851.8 370669.8 440734.2 266556.9 526710.8 496546.7 602282.2 441132.1 337316.7 178704.9 570935.6 393774.9 498704.3 592280.2 432912.8 308864.4 724665.4 490348.9 300196 556239.9 275957.5 406991.9 505167.4 528435.1 396824.5 585127 294449.5 462264.3 356627.7 395088.8 570720.4 311416.3 400850.4 311189.6 384310.1 388103.9 364841.2 597703 268608.5 277414.7 171222.2 407523.7 308653.5 183479.2 359667.2 376301.6 222272.1 288529.2 604888.8 452541.8 499800.9 290374.3 380984.2 332869.2 341661.6 594013.3 509131.9 433003.6 472047.8 425145.3 277654.8 296710.4 429845.1 457075.7 152230.8 315920.5 383304.8 476404.4 353737.8 403716.4 517778 498147.7 335008.2 195882.7 634400 408297.5 385225.9 218534.1 390574.2 246666.6 620395.2 649853.3 422750.4 362684.5 380681.8 535715.3 407210.5 651141.3 550129.2 642652.4 578497.5 351795.1 354191.4 217261.3 260690.7 353112 154410.9 407157.7 306412.8 404426.3 418993.3 445376.3 389777.9 519315.8 481656.9 296432.1 393159.7 474121.1 384824.2 537421.8 525688.4 358114.2 312124 202474.6 382340.1 549933.1 440504.3 265258 239706.5 341407.1 642310.9 412513 334016.9 395641.9 691999.2 639381.3 300143.6 713774.2 619974.2 417860.7 580636.9 378912 587535.4 257719.2 475893.4 441789.7 277268.1 385904.1 434636.7 368919.8 303306 369736.4 128.0718_165.5 C00408;C03969;C05936;C07500;C13696 L-Pipecolate;Pipecolinic acid;Pipecolic acid;2-Piperidinecarboxylic acid;(S)-Piperidine-2-carboxylic acid;1-Aminocyclopentanecarboxylate;1-Aminocyclopentanecarboxylic acid;Cycloleucine;N4-Acetylaminobutanal;4-Acetamidobutanal;Vigabatrin;trans-3-Aminocyclopentane-1-carboxylic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N;NA;InChIKey=DDSLGZOYEPKPSJ-UHFFFAOYSA-N;InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N;NA 128.0718 165.5 3;3;3;3;3 128.0796_39.2 2660344.1 2316968 1286777.6 1570926.1 2310713.3 1134903.6 1015625.7 1028643.6 914924.3 1017102.4 1028586.5 1073554.2 1282615.9 1031282.8 928870.7 969235.2 1022175.4 1115394.1 804828.4 960544.1 1042144.9 960490.3 1023817 974508.7 1060659.2 2932567 554698.7 1152715.9 1112249.1 963435.2 1061088.2 1074093.3 1023817.6 1066304.3 1687615.4 1012956.2 1080028.9 1235553.7 1051267.5 1316412.6 1515018.1 953943.9 1269577.8 2397614.9 2233916.4 2025638.6 2586064.9 2637770.5 657497.7 3845154.8 1652449.6 1749793.7 969711.9 1891677.5 1288919.9 1242946.3 1306636.4 1372200.3 1368455.7 1257479.3 1330952.7 1257310.8 1289217 1262712.7 1270046.8 1632979.1 1317283.2 1348603.4 1366813.6 1387434.3 1266673.7 1210443.1 1261954.9 1378342.5 818733.8 5930606.5 1442324.8 1411471.9 1465279.9 1317619.3 1333123.2 1419235.7 1720625.5 1296914.2 1423231.7 1256521 1240006.5 1302652.2 1305628 1254136.6 1389050.3 1265249.5 1248057.9 1319718.7 1297303.7 1431496.8 1367894.5 761789.8 1046255.1 959276.9 2218049.8 3579980 3446766 413860.5 1381408.5 1189645.2 1581543.5 1287949.4 1521455.3 1506871.8 1504879.3 1032215.8 1253847.4 1409023.3 1545416.9 1173472.3 1167287.3 1176172.8 1103593.8 997605.4 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3316580.9 3562168.9 3469102.1 3527391.4 3048320 2472141.7 3842402.5 2137662 3820925.7 4374984.5 3641240.6 3621423.4 4413128.3 3787109.6 5210525.6 3677478.4 4602611.6 4642167.1 3167500.1 3545137.9 2147437.2 3900033.4 1324911.8 2839244.2 2058327.6 3329289.4 3437592.2 2796202 3251889 2689774.1 3429561.4 2828575.2 3679593.2 3333884.2 3745350.9 3684508.9 4199163.7 3199129.9 3865835.9 4309798.1 3676153.6 3504943.7 4929230.8 3834031.2 2541899.1 4012960.4 1301205.8 4489381.2 4302720.5 2633694.2 3792903 4454808.7 3030764.3 3830083.6 4408363.3 4029721.1 3981303.9 4230604.2 3976560.9 3665593.4 1918500.5 3781277.1 3499773.7 3590459.9 4231103.3 3625354.8 4201639.5 3768808 3596971.3 4324751.1 7391416.7 1784720 2166105.5 1674542.4 3463918.4 4489253.6 3490405.2 1819300.5 5504721.3 3931646.9 4028135 4046756.2 3199504.1 4966761.7 3894694.8 4580058.7 4509462.7 4522655.4 1830393.3 4643450.3 3712073.9 3855354.2 3905776.8 4355190.5 4178102.2 3975004.7 2045160.3 2946598.4 4721785.2 4348118.2 3909830.4 3868858.8 3402775.3 5023028.3 4541276.5 3366889.5 3790156.3 3389400.3 3793683.5 3360282.9 4694182.9 3357873 3866448.3 4188927.5 3461203 3391905 2232880.4 3761809.2 4161704.9 2247723.9 2491569 1721089.5 4227728 2331330.9 2453978.1 4023211.2 4481836.9 2498977 4191053.1 4533101.5 3714166.6 2295499.5 3737456 2942843.3 3703622.9 2773269.8 3634284.8 2748543.1 3720778.6 3370029.7 4256059.2 3791710.6 3873454.8 4508771.6 4368739.1 1733451 3014476.7 4244208.8 3851706.9 4105715.6 3935360.1 3636436.8 3386357.2 4193753.5 4166560.8 3804358.7 4079024.4 0 4141388.9 4182741.8 3653938.4 4162478 4368543.6 4411449.3 4303789 5253891.7 3228449.8 2242371.1 58317.2 4748364.3 128.9047_31.3 - - - - - 128.9047 31.3 4 128.9326_54 0 1556756.1 465951.7 396602 769067.4 370697.7 0 1053724.6 2196155 2102948.8 0 0 1575953.9 0 0 0 0 2232747.6 813061.8 1204290.4 0 0 1645422.5 0 778657.9 369313.1 365787 654515.4 0 0 764388.9 3248036.6 281075.1 1877052.4 818593.8 0 0 232255.5 0 0 0 0 0 1491951.1 0 0 0 0 533436.8 548013.1 896532.2 344991.7 141733 174195.8 0 2406624.5 805304.6 959989.3 2605143.9 1831159.3 1692784.7 0 1489517 924814.5 0 3246625.3 0 325443.9 690669.5 1506844.6 0 676039.7 0 2434191.2 222282.6 212288.9 0 657376.7 835261.7 2080829.6 116317.2 839060.2 2523111.4 880580.4 640981.3 1319249.9 2049826.9 1864500.7 1416741.8 412323.2 0 0 248007.4 591700.1 1418140.8 2521502.9 557707.3 294207.4 261443.4 466102.9 369533.4 299574.8 249727.3 0 1561558.7 0 1662588.1 1562086.4 1281256.1 2541904.2 0 496547.5 1561351 0 0 1443497.7 0 0 63193.9 133436 2291915.8 0 2141438.6 251342.3 0 901134.5 238177.9 1310389.3 345577.3 0 478893.1 0 1253330.7 0 2130749.9 0 0 0 2811302.8 1559702.5 1069600.6 0 2715663 0 2308167 1146508.4 282522.2 299585.7 438776.3 608305.9 473021.7 471207.8 0 0 2165918.9 527009.8 375106 1076743.7 291796 0 1102273.1 1535623.7 441287.2 2276875.7 0 615132.4 1517909 4252825.1 542340.7 971833 1076839.5 0 1717901.4 326759.4 421893.2 0 1088222.6 0 1010236 0 0 0 0 730500.7 1139184.8 1073255.4 542280.8 0 0 765096.5 2028545.5 863884.5 2963531 1358459.8 2106182 0 451633.9 343096.2 674616.7 480453.7 338729.9 329645 0 1978183.7 0 0 1882749.9 727537.3 594425.8 0 2532203.7 3171388.9 184915.5 2464747 0 2609906.7 0 1643320.1 889712.5 559873 821709.8 1804619.1 300946.1 301157.5 1319894.7 2840337 99153.6 1525141.1 897162.6 1247248.9 0 1153640.5 417583.7 0 0 344835 1086721.1 524607.8 744175.9 1986126.7 0 836649.2 808492.1 454296.5 363960.3 649924.3 0 128.9326_54 C19354 Bromoethane;Ethyl bromide M+Na-2H Unique NA 128.9326 54 4 128.9596_186 5848711.5 17159600.5 17374423.9 17094675.7 5300073.5 2977009.1 5397634 7226200.6 9685292.9 9829888.2 9606809.2 7169722.9 4861361.7 9094310.7 9518623.2 8961626.5 5263791.1 10086458 9201345.7 9532941.5 7580084.5 5285740.9 7359971.6 4950292.1 7528899.7 17124285.9 16770599.9 13226301.9 7504555.4 9648788.7 9441894.1 7034718.1 10000045.7 7154083.3 6739789 5119242.6 9537600.9 5348037.1 5297475.9 9309631.6 8279548.5 9585498.9 8379687.5 9228344.5 9101042.4 7499420.2 9366386.4 9494187.7 8303185.6 17184629.8 22469536.3 23300887 18252239.9 12935826.3 8688067.4 6532479.1 8740827.9 8741658.2 8844157.4 9089605.5 9197795.6 5154589.5 7203801.7 6504017.7 8833298.5 6975621.4 8868087 7199259 10534253.9 10463978.3 3070252.7 5255831.1 8768340.2 8830231.8 17193602 17174969.3 4604921.8 6847239.2 8764273.1 9735097.4 8471286.6 8992844.2 8712570.8 8823463.7 8145792 8473836.9 6190497.8 8115929 9110810.5 8513869.6 6508370.5 7981396.9 2833310.5 8388181.1 6931835.2 8384720.5 11011446 11328832.4 11903813.1 21626599.9 20451200.4 20633305.6 6971593.2 9344532.1 9726307.1 7860188.9 9420385.4 9272647.5 11034866.5 9026801.1 5332449.7 7512384.7 10557819.4 8554237.3 10376677.6 8152034.6 8567226.9 8870511.9 8991521.2 8795819.5 4977103.1 9715066.2 8436448.7 0 9374849.6 8455152.8 7640479 8369563 8443761.2 8326751 5252931.3 10174902 9981006.8 7382324.7 9078209.5 9002536.8 8035879.5 7021025.5 9501449.3 8658874.7 8246613.6 8135307.1 5341131.4 7445149 9785396.1 8873195.5 15888042.6 23455244.8 11785874.5 24088596.7 13993167.5 9886719.5 3167067.3 7424963.4 6967189.2 8623540.9 9515762.9 9538374.5 4325139.7 8972572.5 8319888.9 5804823.1 10094123 9752168.8 8256565.7 8212822.3 9918892.6 9160169.6 5743946.4 8322394.2 8970177.9 7886335.8 8887246.2 8530477.3 555971.8 7399558.4 8664716.7 8116527.8 8880139.4 9355486.7 9169948.4 8507529.9 9334789 8751037.1 10049463.4 10327752.2 8118663.1 9375707.5 8784567.2 8889355.2 8163665.8 9595027.7 8612849.7 8947278.5 8518668.2 8561201.7 15382345.6 13406657.4 25564263.9 18124773.5 19171671.8 12531481.3 7920008.8 8626258.5 8830810.3 7341712.1 8603243.7 9510323.5 10367775.4 6320516 9251231 8396629.1 12728123.8 5547911.1 9617517.4 8074732 7758161.7 7727811.9 9418381.6 8864765.6 7568152.9 9663093.7 13284078.9 13302828.3 9182495 8296834.9 8399381.7 8727358.4 8740051.8 8124183.3 7154047 10025326 7471345.6 8578471 6191908.3 7383880.4 7576695.5 6915030.2 8463253.1 8542327.2 7334501.9 7927292.7 7424175.9 5678291.2 5494574.9 28262505.3 7529426.6 128.9596_186 C08371 Dimethyl disulfide;Methyl disulfide M+Cl Multiple InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N 128.9596 186 4 128.9596_25.9 14094033.2 54541343.2 32676790.6 32412442.8 8755802.9 29193919.4 7563997.1 11844098.9 27636697.7 6918095.8 5266723.6 9782404 9874604.7 7825790.2 6496896.4 6909913.4 15688567.4 10570968.4 5323544.1 6620293.7 7132417.8 10263562.2 8356885.3 11303295.7 7172400.9 32009040.9 30642521.3 18141837.7 12111814.4 6304337.5 7785304.2 9643030 7664869.1 6857191 1722489.3 8959082.2 5989387.4 9978231.8 14415226 6848234.7 3486018.9 6079851.5 6585329.2 9118531.6 6272283.2 8954231.9 10244359.6 12297741.1 36425023.4 37050989 56515854.1 40626217.1 24654443.8 39858116.1 7494545.8 6742262.1 9792064.5 8784792.6 8723293.9 8418068.4 11761454.8 6414358 11742955.1 7380940 8247881.6 7403241.5 10215335.2 13778408.7 9604676.2 6940741.2 6757889 10793569.9 8995726.5 6216818.1 42380887.9 63143243.4 8546584.5 13540229.4 8527566.5 7183932.4 7708926.7 8598193.5 6543211.5 8958824.7 8323823.7 11830793.5 7528176.6 6908852 8066889.7 14899464.3 7096737.3 7605561.4 17715168.7 7441328.8 10650651.5 7372980.4 11276108.7 44748552.9 32222041.7 41043469.3 55638521.3 40584746.6 61082450.2 10706026.3 12487340 10488368.6 9838104.5 11109471.4 12254279 7913570.7 10444660.3 7743388.7 7992157.1 9121363 10769485.5 11879946.5 10721934.7 11542984 10191489.4 8746567.6 10268992.8 10906505.5 8646618 40906884.5 8791716.8 10805906.6 7097355.7 9976422.1 8719120.4 10748642.3 10700560.9 10783236 9343404 9395606.3 9930114.5 9489013.6 8417210.3 1160095.7 10946143.2 8630471.1 8715233.5 7708202.7 12195372.1 8861286.2 9632645.7 7405689.9 26099036.4 28668619.4 38203860.9 59278812.7 38879546.3 46319902.2 11672574.9 10436387.2 5691172.7 8093302.6 11290803.4 10685049.3 16841763.1 11232582.9 9114178.7 9570549 10002247.7 8507885.8 7451586.4 10727771.2 9300457.2 9643676.8 8694198.6 9213548.4 8526376.3 7752870.6 10100891.2 35774928.6 41994747.6 7377920.9 7543464.6 6575525.6 7598518.8 9018395.5 7996127.5 7983996.9 8446075.2 8368511.3 12013987 9724391.6 8139498.9 9324628 7743539.6 8813770.9 8920947 9535414.3 10360269.8 11303135.4 8833059.9 8528264.9 24913617.3 17342954.9 55641374.1 43711197.5 50212006 30561430.6 8663467.7 7598740.4 8613245.5 6550116.2 6844867.6 7699067.9 9231537.2 9593959.9 9977742.3 7367685.6 14473083.5 8657467 10432058.4 8178476 8430544.2 6531853.8 11399246.7 8178753.7 7923002.4 8672777.2 28385184.3 45060327.7 8271993.8 8582318 8651496.5 8448879.3 9332389.9 8771990.4 7241604.2 19489277.3 9027953.6 9523556.2 2871668.9 9367234.2 9301191.7 7797054.6 10025744.3 9169005.5 8775212.8 8494097.7 8616701.1 34815955 34922921.9 57883275.8 8257886.1 128.9596_25.9 C08371 Dimethyl disulfide;Methyl disulfide M+Cl Multiple InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N 128.9596 25.9 4 128.9806_128.1 77941959.7 51240379.5 32332750.6 29894659.1 41103926.2 53748922.4 50812210.4 39982040.2 51707739.8 27804189.8 15156313.4 51153534.2 28108162.6 26494906.9 50943985.8 38866108.5 53171061.2 52875246.1 32965314 42585174.8 40562611 37832482.8 39856102.6 44605027.6 40920405.5 37677529.3 37352809.2 40789757.8 53760630.4 38596291.4 53289068.8 45712929.2 44719982.6 53203418.4 50762377.5 52619279.9 40119150.1 52697157.8 37440366.7 40834241.9 40935946.7 36487294.8 41382879.7 31814286.3 32252044.8 41616489 33233117.2 33497346 33357840 33750604.4 36891905.2 37324254.8 29466447.4 29465081.6 21470794.7 39098446.8 40942230.6 50230605.5 50132894.7 35967778.1 51390170.9 48951457.5 36851777 51406763.3 54289091.5 43134221.7 54969600.6 53333680.5 37287579.6 16333020.2 38611444.4 51050218.3 51764543.9 19110454 28225936.1 28915091 33027774.5 45500603.2 45922999.2 45792276.1 45578507.8 45768204.1 47411430.5 47124005.8 48035424.1 47273309.8 47204876.5 47910945.3 47333139.4 35761247.7 26432191.5 47828665 35025543.6 48382224.2 49877418.5 48352600.1 49584295.7 32295111.7 24822526 38816945.4 38876978.9 31653558.4 31737259.4 32106960.5 34575777.3 49625096.9 40725264 47477631.2 49369094.4 45623808.2 47027793.7 45965567.1 17083472.8 47613974 48121828.8 49923190.1 48159257.4 48710128.3 48849620.1 34947638.3 48913246.6 39017862 49939974.3 32389972.8 48975816.9 34000304.2 49592135.4 48898425.5 32349782.5 48320842.2 18282998.3 48337971.4 47519016.8 47855757.9 34111597 46797555.7 25574365 52503864.2 17817847.7 40913080.1 49030371.1 49915583 34309146.3 49609096.1 49092123.3 47874537.4 31079228.1 31446901.2 26620709.6 39978682.1 32601190.8 35685288.5 32678141.3 48680103 47333082.7 48249807.8 35240254.3 31960457.5 32944172 34077487.7 47351104.3 47936830.5 48953147 49384459.1 47905692.6 20375710.8 34362505.8 20285795.7 33960233.2 50207058.4 51432073 51143218.7 52076377.7 34944070.7 37615053.5 49262140.5 49394162.3 33733166.2 41639838.6 49326863.9 33763097.1 48387712 49726038.1 42079719.6 49135974.6 36278670.7 49094183.6 49372848.4 49201442.7 49673085.6 50511216.2 51624170.7 40820888.9 51673563.5 42753416 49936104.1 13605387.2 14989249.3 42060166.4 41823150.2 34607100.8 34881598.2 55960616.4 55157892 54895185.3 55978999.1 43972390.6 42109026.6 40199509.1 39620434.2 40534361.1 40805985.8 34478701.2 41505350.7 42811466 41426996.8 30245281.5 42444526 30726666.9 29888207.9 44939081.5 44981757.6 28220483.1 28830541 47118094 6940204.6 47119274.9 47767447.4 48320402.6 33853859.4 48930882.3 50184585.1 50962188.7 52219929.9 36685433.1 51910911.5 52204792.5 50650522.3 34559399.4 35652350.5 34744479.4 37315696.2 52740392.7 36337504.2 23432145.4 45226891.6 53317075.1 128.9806_128.1 C19123 Methazole M-2H Unique NA 128.9806 128.1 4 129.0057_175.2 376430.3 592575.3 243927.3 368585.3 377269.1 548302.3 618345.5 589995.9 500574.9 374270.7 682864.1 573284.3 434809.4 410130.9 502921.4 655381.6 696347.4 445898.2 587957.4 712299.4 456888.9 637195.6 665145.8 679670.2 697035.6 670862.9 376301.2 445766.9 528880.7 740413.5 669433.4 532439.3 433610.1 483136.7 610082.6 427620.8 686850.1 327431.9 580075.4 625168.7 618807.6 640839.9 410105.2 389411.9 638056.6 438072.8 430598.1 615102.1 558428.1 512423.2 299767.4 308265.1 419424.3 593554.3 437774.7 577882.4 513286.5 465352.3 720995.5 344495.5 620242.1 540778.6 638535.2 683832.9 607150.4 648998 504127 560477.8 400329.9 683585.1 572344.4 662405.5 695897.5 558039.9 236331.1 458189 626073 570362.6 639574.2 241929.1 644622.4 409727.9 625456.1 649977.4 454796.3 339143.5 464681.1 640803 409368 600332.3 643104.5 439050.5 566092.4 453604.4 683887.9 588587.7 676480.1 290782.9 392792.8 547877.3 493991.4 565995.2 443091.2 660688.3 598562.1 501849.4 498055.7 516310.4 670968.7 612131.5 538861.7 579039 691249.3 515968.2 432655.5 511311.2 280360.1 566401.7 648744.3 626526.5 628716.5 500518.5 619276.1 281046.7 506609.1 626261.1 595390.4 467440.3 574091.5 502214 634461 698876.8 632604.5 398510 530859.7 206589.8 765268.5 278798 619570.5 568345.9 534572.1 372424.2 394115.3 414334.4 742747.3 479174.2 469540.6 508363.6 403752.4 372750.9 303844.7 419140.2 662891.6 667843 750906.4 528661.5 601425.2 533943.8 583444.8 320769.9 472317.5 637557.5 513567.6 504750.6 477034.3 778112.9 558153.1 596363.7 575295.8 633825.9 487625.7 722064.4 299465.5 370048.6 595479.7 556316.3 588027 506471.8 517843.2 665599.4 374538.2 544058.7 527827.4 543398.1 582177.6 614164.4 725586.9 562235.2 579031.9 676883.4 462376 424434.1 607119.5 601702.2 490425.7 504185.1 385350.3 582005.8 110142.4 490257.8 208254.2 360222.8 629055.8 520861.7 699556.4 645166.3 487829.1 708345.9 642085.7 553033.9 478069.2 436167 631623.4 466157 561863.8 704335 517432.3 543833.9 592179.5 440952.4 577126.8 375004 539593.8 515047 713817.4 641525 633478.8 234568.7 666909.1 544291.9 351078.9 507114.9 382252.8 588359.5 719751.4 453695.5 643971.1 651266.5 588524.5 700178.9 636478.9 446680.7 670079.3 406063.6 346158.1 345639.7 544319.5 129.0057_175.2 C07047;C07888 Ifosfamide;Isophosphamide;Cyclophosphamide M-2H;M-2H Multiple InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N;InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N 129.0057 175.2 4;4 129.008_73.8 1370104.5 234017.9 358134.7 310734 1150749 235536.1 537599.6 462312 471374.9 436956 544870.1 372747.6 660968.3 569628.5 362934.8 574274.1 381811.4 377418.9 392964.5 325401.5 328659 490903.3 263565.9 469976.9 211289.3 148005.7 587870.8 511341.7 687521.3 577753.1 195757.1 521529.2 451281.6 306486.1 414917.4 380626.6 477203.2 577159.2 531293.9 634886.2 284362.6 454755.3 377909.2 853940.5 874118.9 706007.8 923692.5 1148132.4 283960.6 253423.7 292531.4 378491.5 69083.3 71813.7 366774.6 400690 626703.2 684686.7 739076.7 895778.7 747431.2 570760.3 776792.5 667667.6 558204.4 612892.9 628091.1 323758.3 849947.6 986676.9 497085.6 378008.2 383768.5 363984.6 177494.2 73137.7 303007.3 508129.7 855941.5 815693.3 549832.5 765146.6 993648.8 648285.7 623819.5 566869.4 411479.3 375307.2 410874.6 405286.7 528131.5 381475.7 407686.8 452570.4 444303.2 237067.2 756967.7 94214.5 93581.4 97942.8 319294.1 133380.7 234193.1 442266.7 621523.9 289886.6 484875.2 637525.8 698139.9 538073 635823.3 439794.9 509499.7 534481.5 659156.6 646347.9 386770.6 477984.7 494218.3 517022.8 316392.8 761423.1 462666.7 212610 312906.3 642407.2 568271.2 347365.2 476587.3 558959.9 249048.1 351468.5 464170 531911.9 569882.3 322820.1 392525.5 1092987.8 336234.5 1452379.7 923731.2 468344.3 887915.4 924025.8 538023.5 328737 234438.2 210927.4 145473.5 391043.9 177125.4 178082.2 490695.8 621970.2 901322.3 414796.9 703635.2 243786.5 781492.7 949175.3 634404.6 824742.1 371514.1 651614.2 551371.4 690821.3 304504.6 365293.8 520039.4 364150.8 784659.5 494487.9 368770.4 232594.6 184867 304724.6 654999.2 486511.3 689930.7 65735.5 577248 417640.2 558551.5 710671.9 823802.2 127926.8 923189.2 493716.4 759042.2 367726.9 68302.4 211782.7 772875.7 586683.1 638626.9 577691.5 284018.9 233688.8 156322.9 175410.9 265648.6 227793.2 608657.4 510904.1 446908.1 205304.6 749617.9 44311.6 502092.2 250049.5 591367.4 530410.4 771931.7 322807.1 182382.3 647341.9 879828.8 675396.7 687427 859049.5 308713 426566.5 132535.7 325181.1 565098.7 694730.9 635788.4 821333.9 582857.4 446728.4 344441.6 786007 836893.4 217141.1 641461.3 317806.2 664015.3 613546 431097 185561.9 601184.1 783796.2 473210.5 203358.6 269430 233590.8 988602.2 129.008_73.8 C00085;C00092;C00103;C00275;C00446;C00636;C00663;C00668;C01002;C01094;C01097;C01113;C01171;C01172;C01177;C02888;C02962;C02965;C03251;C03267;C03384;C03546;C03606;C03654;C03735;C03811;C04006;C05001;C05345;C06019;C06155;C06312;C10056;C10086;C10088;C15924;C15926;C18096;C18984 D-Fructose 6-phosphate;D-Fructose 6-phosphoric acid;Neuberg ester;D-Glucose 6-phosphate;Glucose 6-phosphate;Robison ester;D-Glucose 1-phosphate;alpha-D-Glucose 1-phosphate;Cori ester;D-Glucose alpha-1-phosphate;D-Mannose 6-phosphate;alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate;D-Mannose 1-phosphate;alpha-D-Mannose 1-phosphate;beta-D-Glucose 1-phosphate;alpha-D-Glucose 6-phosphate;Hexose 1-phosphate;D-Fructose 1-phosphate;D-Tagatose 6-phosphate;D-Galactose 6-phosphate;6-Phospho-D-galactose;alpha-D-Hexose 1-phosphate;beta-D-Glucose 6-phosphate;Inositol 1-phosphate;myo-Inositol 1-phosphate;1D-myo-Inositol 1-phosphate;D-myo-Inositol 1-phosphate;1D-myo-Inositol 1-monophosphate;Sorbose 1-phosphate;L-Sorbose 1P;L-xylo-Hexulose 1-phosphate;L-Sorbose 1-phosphate;D-Allose 6-phosphate;D-Hexose 6-phosphate;Aldohexose 6-phosphate;beta-D-Fructose 2-phosphate;beta-D-Fructofuranose 2-phosphate;D-Galactose 1-phosphate;myo-Inositol 4-phosphate;D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-phosphate;1D-myo-Inositol 4-monophosphate;Inositol 4-phosphate;D-Hamamelose 2(1)-phosphate;(3S4R)-Ketose 1-phosphate;alpha-D-Hexose 6-phosphate;alpha-D-Glucose 3-phosphate;1D-myo-Inositol 3-phosphate;D-myo-Inositol 3-phosphate;myo-Inositol 3-phosphate;Inositol 3-phosphate;1D-myo-Inositol 3-monophosphate;D-myo-Inositol 3-monophosphate;myo-Inositol 3-monophosphate;Inositol 3-monophosphate;1L-myo-Inositol 1-phosphate;L-myo-Inositol 1-phosphate;Fructose 1-phosphate(pyranose);beta-D-Fructose 6-phosphate;D-arabino-Hex-3-ulose 6-phosphate;D-arabino-3-Hexulose 6-phosphate;D-arabino-6-Phospho-hex-3-ulose;myo-Inositol 5-phosphate;1D-myo-Inositol 5-phosphate;L-Tagatose 6-phosphate;Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H Multiple InChIKey=GSXOAOHZAIYLCY-HSUXUTPPSA-N;InChIKey=NBSCHQHZLSJFNQ-GASJEMHNSA-N;InChIKey=HXXFSFRBOHSIMQ-GASJEMHNSA-N;InChIKey=NBSCHQHZLSJFNQ-RWOPYEJCSA-N;InChIKey=HXXFSFRBOHSIMQ-FPRJBGLDSA-N;InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N;NA;NA;NA;InChIKey=RHKKZBWRNHGJEZ-ARQDHWQXSA-N;InChIKey=BGWGXPAPYGQALX-OEXCPVAWSA-N;NA;NA;InChIKey=NBSCHQHZLSJFNQ-VFUOTHLCSA-N;InChIKey=INAPMGSXUVUWAF-XCMZKKERSA-N;InChIKey=ZKLLSNQJRLJIGT-OTWZMJIISA-N;NA;NA;NA;InChIKey=PMTUDJVZIGZBIX-ZXXMMSQZSA-N;NA;InChIKey=INAPMGSXUVUWAF-CNWJWELYSA-N;NA;NA;NA;NA;InChIKey=INAPMGSXUVUWAF-PTQMNWPWSA-N;NA;InChIKey=BGWGXPAPYGQALX-ARQDHWQXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 129.008 73.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 129.017_144.7 827216.4 1366372.9 536915.1 656746.1 726505.8 751737.2 616375 688366.8 646053.9 1037000.8 549383.9 475911.8 284923.5 330033.2 246056.5 379543.7 534142.4 528647.6 369261.9 593540.9 0 624032.5 543737.5 793728.8 444665.8 243011.3 461085.6 655636.9 591452.2 248859.1 529781.5 436335 463303.5 232628.1 295392.4 455230.2 437961.8 863052.6 618183.9 891522.7 230684.3 698062.2 428378.3 386810.2 355495.1 545441.5 534399 373153.7 198364.5 598742 729040.4 1554146.3 802585.3 508089.2 607448.6 344073.4 782790.4 596610.3 482032.9 1010695.5 581428.4 510423.2 198797.5 409454.3 594704.1 555531.9 464662.7 389753.9 524279.5 575703 421147 531656.8 435671.8 495770.5 484286.3 321044.6 381958 534331.9 656087.1 504961.9 637897.2 543277.8 284623.1 631876.4 403244.8 380903 524017.2 431790.2 750983.5 359555.3 363763.7 864358.3 735888.2 268034.1 654391.1 431245.6 382211.2 357826 428148.6 1264473.3 1055204.8 498568 436388.8 1071241.4 702383.3 223446.3 649950.6 311740.6 666513.9 552402.6 288210.6 533761.2 897600.6 416954.9 485896.8 261779.2 567279.8 474733.5 707490.6 423325.8 1119285 556505.3 537600.1 389739.3 423787.7 943135.9 578839.2 293593.9 253959.3 456400 416275 473776.5 410552.3 399958.4 686896.3 355280.6 326002.8 548892.8 541251 680281.9 561619.9 288358.2 407464.6 326663.4 560710 551180 561466.2 667697.1 1286816.3 1716010.6 651974.2 729477.4 1014065.8 537442.5 889027.6 855099.4 515930.4 470656.7 427332.4 550426 418528.5 545721.5 608509.7 186065.6 699248.2 468708.4 557164.2 468638 313756 657211.8 454691.8 662147.3 233054.5 663923.1 379827.4 594029 366432.2 501326.9 292399.1 366823.5 480774.4 452542.1 527438.1 563564.5 505780.7 437159.2 501264.6 436193.4 390487.3 502518.9 437179.9 419423.5 422830.6 639986.8 0 522395.7 446026.7 288089 711680.5 746332.7 430091.9 378970 543054 543022.1 336570.8 547075.2 496338.4 721264.5 579522.2 466700 309353.7 916219.6 437472.8 1069526.9 694955.1 418804.6 759817.1 814290.3 96588.3 532815 853028.4 716141 746550.4 481030 745732.1 573807.8 536261.1 468560.1 706884.3 1180476.2 125158.7 637304.4 276039.2 473673.1 275322.2 519040 460758.5 873641.7 501575.2 310857.8 550020 307828.6 460910.6 344276.5 168834.1 373610.8 448716.2 129.017_144.7 C07320 Suprofen M-2H Unique InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N 129.017 144.7 4 129.0194_161.6 1147871.2 832579.3 1509539.2 2067104.1 623670.3 0 827942.6 0 0 0 727165.3 0 999399.8 0 0 0 0 0 1630646.7 0 0 0 824471.8 819597.2 0 0 871045.1 571646.5 0 998725.6 0 1190297.5 906742.4 0 757267 830369.6 971908.1 0 753957.9 344144.6 0 780187.6 0 0 1872190.5 0 0 1234451.7 1642626.1 1420202 1569125.8 755011.7 2014313.7 2258696.3 0 1045047.7 0 1452311.1 1007209.7 1091439 762414.7 1578026.1 0 0 0 1532970.4 926933.1 0 0 946767.9 1084163.5 1161762.1 0 0 903385.1 1576185.7 834102.4 1971689.3 625313.3 572926.7 1224357.2 0 876440.3 0 832160.7 0 1096797.3 685514.7 517107.7 471677.8 0 1267586.7 1084130 0 722106.4 952615.7 1002603.6 1761556.6 1327093 881563.5 1124540.6 1118860.7 1871709.4 1115617.6 416613.6 1386302.3 917795.6 741947.3 1101343.7 734114.9 643924.8 0 948318.3 1696269.1 979323.6 0 1309270.6 1191805.4 985957.3 1205491.7 1051685.5 959208.9 572786.3 1950432.3 693157.9 0 1291193.6 944038.5 932616 733220.5 1014988.6 618681.8 1005821.5 2223148.5 1152756.8 327012.4 996671.9 1399990.5 958775.4 0 883853.6 1834953.3 718498.8 976989.3 728963.4 631236.7 1109788.1 758356 1272262.4 923563.6 1009862.8 786587.6 325418.2 530956.3 1183552.6 598117.1 962179.3 944010.6 1249132.6 1726888.1 928247.7 773410.1 1075331.7 1126046.5 599918.3 1368001.3 1225562.3 0 706256.4 812522.7 546859.9 767362.3 1140350.4 1007225.2 981006.1 1034664 1111237.6 1056147.5 2311815.1 1077991.3 937776.2 1213902.4 1806029.1 1091466.3 1273620.3 1087677.3 2316140 731212.3 904379 0 481895.1 1892783 1034671.6 0 1245342.8 915164.3 1215991.9 1370423.9 900476.7 1038796.5 1331578.9 1474338.4 979995 562142.3 1060474.4 568437.1 0 498218.1 988970.5 666932.7 887408.6 0 1006883.6 0 1825952.8 1365533.8 0 1325952.3 1025143.7 1242973.6 1222467 1311711 1116017.3 1441657.3 2635995.7 1032373.9 774858.4 771713.2 1072481.7 870777.1 0 1147273.3 930189.8 308678.7 2108588.3 1196941.1 594562.1 854353.9 1383957.4 926457.1 1292098.2 1160554.7 741590.5 874879.2 968778.1 795479 791544.4 129.0194_161.6 C00433;C00490;C01732;C02132;C02214;C02226;C02800 25-Dioxopentanoate;2-Oxoglutarate semialdehyde;Itaconate;Itaconic acid;Methylenesuccinic acid;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid;Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid;45-Dioxopentanoate;4-Oxoglutarate semialdehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N;NA;InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N;InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N;InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N 129.0194 161.6 3;3;3;3;3;3;3 129.0194_33.9 6497697.9 6535724.7 35294766.4 36508721.8 11105537.5 9868066.2 16692161.9 9234820.8 15159503.6 8091778.4 831729.4 16877170.3 6888661.3 16702040.1 27381142.4 23409615.2 12319237 13832975.5 985886.8 19541226.8 26060708.8 20198635.5 24821619.9 240907.4 35413658.3 39725118.9 43107697.6 1026812.2 17282001 684363.3 16260955 14609113.4 382728.9 27480656.4 14709168.1 362308.9 0 33778513.3 14128989.2 11658646.5 17196896.7 19730269.9 22203091.4 19296618.7 9674752.4 21678603 28638637.9 13436148.3 21336478.1 21710632.3 9087172.9 8538354.9 54780419.6 52682660.5 16002454.3 16380845.8 10958787.5 8624549.7 21298369.8 11187300.2 14142332.2 943382.2 15687403.8 15939173.4 16501288.8 10582993 19720026.6 10979603.8 19238588 14243641.9 838897.7 14295330.9 21137221 25712188.5 39737470.8 47364091.6 20599039.8 19555540.3 14296357.3 14947269.2 2775114.4 15192826.6 7494784.9 21827980.5 12709582.7 18987874.3 13724638.9 7008631.9 10640189.4 10174642 20659767.8 2758043.1 13385526.1 22479549.3 17361717.4 12404064.2 13615038.8 29695770.4 31752478.8 8753994.3 15043211.1 47591112.1 43375090 16191160.5 16329859 17254489.1 11517774.3 19096045.2 19632223.6 16684030 17315304.1 16081870.5 15469656.1 16235970.4 6075460.2 20027937.6 4349880.6 3819738.6 18045762 22490299.3 5911391 5351400 15097859.5 39353973.2 17876721.1 23480203.3 9423324.6 14667807.7 3896397.5 14691641.2 14254957.5 4708714.4 11208407.8 10912633.2 14458164.4 4935857.2 10862323.8 9491101.2 15524842.4 17925631.6 8304029.2 19087269.5 7835239.3 10447506.6 7936232.3 15898650.7 46538122.1 52574781 14009867.1 8838031.3 33804536.3 3258266.1 18081083.4 0 21052133.4 23926074.5 14169926.2 10483882.3 8507187.3 19767616 23660605.7 20781082.3 0 17772513.1 0 10703778.8 16326017.8 27021247 0 15380394.3 21777240.8 13611563.6 18421118.8 44920394.4 10585900.8 0 0 29191008.2 23487373.6 24811190.8 980701.1 13816935.2 21729287.8 11478922.3 17869209 15973006.6 25655040.5 10941607.3 18114590.9 26294051.6 15766358.1 18094070.2 20643177.4 18509464 16602301.3 22669136.5 37102459.7 22393764.7 11811943.9 7667875.9 39713192.1 39974183.5 12036557.3 12353059 18854123.9 12805787.5 25355452.6 9426990.1 17382136.6 0 22898875.7 24376489.5 12129539.3 23319614.4 20217028.7 16234889.1 17103102.2 24476308.3 16912040.8 16132568.6 8351772.9 21614466.6 47795646 54437917.1 14843341.5 13300803.7 2616818.2 20299101.2 13140106.1 11903703.8 23414369 8724951.4 17480607.8 10725023.3 7563330.3 11018364 14898464.1 12942240.8 0 5523301.6 17524061.8 18812814.6 6070383 20446641.5 19912410.3 2496617.6 2923013 129.0194_33.9 C00433;C00490;C01732;C02132;C02214;C02226;C02800 25-Dioxopentanoate;2-Oxoglutarate semialdehyde;Itaconate;Itaconic acid;Methylenesuccinic acid;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid;Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid;45-Dioxopentanoate;4-Oxoglutarate semialdehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N;NA;InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N;InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N;InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N 129.0194 33.9 3;3;3;3;3;3;3 129.029_29.9 1764186.7 3210355.3 2803834.1 2419438.4 2075622.1 4289083.4 2657997.8 7771575.2 3222316.5 2929368.6 2109363.7 4256183.5 3100933 5937032.1 3213546.4 2182477.9 1944655.2 2616584.8 2597067.3 1769958.5 2429463 2426827.2 2959593.2 2306292.7 1834592.2 2891147 2080546.9 2440495.8 1258744.7 1547496.1 2546326.9 8703164.1 1218617.5 2066938 10160552.3 1034188.9 2712089.5 1444841.2 3681774.1 5510343.1 1873126.4 3359002.1 2737027.1 2156381.9 2984079.1 4317885.6 1765384 2671873.1 2385012.2 1915117.8 2984951.8 2649077.4 2700549.1 1934775.6 4714965.9 4612612.4 1675591.1 2426345.5 2604855.6 3313582.9 6620932.2 6627574.9 1900186 4711415.1 7731715.8 3909497.5 1776707.4 1886976.7 2363072.5 2981057.9 4142429.6 3007188.3 2786114.5 1119389 2737183.5 3765419.2 1919561.8 2116011.1 2072854.2 2051360.3 2092882 1716611.4 3651043.3 2472899.8 3152442.4 1275762.2 4238814.2 2360606.3 6405017 1911212.8 3212645.3 4222405.5 2741432.2 202717.2 3700629.6 1654121.3 2440618.1 4821789.7 231924.9 625716.7 3836360.8 1233197.2 2164463.9 2176835.1 787013.2 2150742 7396021.9 2698459.3 1769858.2 3270260 3321076.9 4514905.1 3730651.2 3035899 811389.2 2320922.5 2258654 2242264.6 2921530.1 1960177.7 3278534.3 2631944.1 3223425.7 2124763.7 3697997.9 2536893.4 4412814.9 2380149.7 1511832.7 2714104.8 2651016 3041940.7 6353598.6 7401127 2343693.6 3930151.4 4930378.8 3722367.6 1066045.7 1041881.4 6312948.4 3163378.6 3439755.9 3477003.6 7617493.6 3134775.3 1427555.4 655689.8 235685.4 1441173.4 1368753.9 1865489.6 5713327.4 1456684.7 2222186.4 4465838.6 2282640.4 2585857.5 2498592.5 2780811.8 3384959.6 7816746.4 1679376.1 2168011.2 3332550.6 5059811.4 2032169.6 1877317.2 1027261.5 1811704.6 1905647.4 3556806.4 2724923 1699456.4 1474279.4 1854680.6 1118456.6 2599847.6 9287837.2 2860151.8 2812142.9 4425504 2182750.4 2272780.8 2429355.4 3874352.6 4852794 3357319.1 7095158.5 3583927.5 3503917.3 2877274.5 6962657.2 2928181.2 4441959.4 2855391.7 2151471.1 1593955.1 233179.6 1254837.8 0 1489852 2412688.1 2756815.1 5550614.4 3571142.3 2972901.9 3539735.3 3687395.9 149486.5 1186459.1 579154.2 3259482.4 3167547.1 2552279.6 2085830.9 4959122.7 3500648.6 1519660.9 7387756.2 2828015 5197880 1572368.9 479955.4 3428533.5 7789922.1 1787403.5 2973966.8 2389395.6 2859278.5 3313251.6 3410296.6 2131469.8 2460905.2 5064387.1 2644314.8 2297766.1 7217178.7 2611612.5 2956993 4470544.7 4618656.6 3852269.4 819622.8 2436738.4 2232526.1 2317290.5 129.029_29.9 C03015;C03124;C20631 O-Carbamoyl-L-serine;beta-L-Aspartylhydroxamate;(2S3S)-3-Hydroxyasparagine M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N;NA 129.029 29.9 4;4;4 129.0387_20.6 629767.3 5304945.2 2381706.1 2399445.6 573673.3 530419.7 549298.2 513105 711991.4 720303.8 1136750.3 503267.2 765033.2 330497.8 396219.8 235437 387946.8 897220 1694260.5 944685.6 1164069 703419.5 489499.4 1563910 832683.4 2415794.9 2671979 10828431.6 1130609.2 1084889.3 548512.3 750948.3 2111428.7 502759.1 554271.9 1278219.5 1140821.3 614822.1 796656.1 903922.7 488981.9 755408 476523.2 646162.6 580387.6 533844.3 530252 667140.2 2151271.8 1934270.3 8411750.7 10224794.3 3064995.5 2629945.3 365563.9 347845 452537.8 544472.3 308429 498976.7 690648.2 1330807.1 530167.9 289513 543476 543479.1 673564.2 438552.1 717411.4 645078.8 1211467 1088903.5 650083.9 1076823.5 3036372.9 3142821.1 467655.4 1047235.5 975436.2 731551.3 2058915.5 1417574.8 949418.3 473267.5 349150.3 726014.1 707137.1 376392.1 986830.2 505388.1 433766.3 1261267 1916703.1 704903 460505.6 712189 895640.3 2799614.3 3173522.9 10193027.1 9169176.7 2711507 2291002.5 517306.6 913848.3 683185.2 822955.1 1113836.6 583311.2 1022147.8 714635.2 425102.3 773366.5 703190.6 1190033 529736.3 1161338.8 934911.7 930484.5 470310.1 641456.2 1694734.9 891390.8 2736466.9 536710.3 1118369.7 1043053.4 543867.9 673229.1 756326 441463.9 2994096.9 726559.1 590834.7 457421.4 1862332.5 529105.6 181814.6 545100.8 508797.7 536254.5 691481.8 877184.1 406709.2 642066.4 1774378.7 4243198.2 3699321.7 11391338.4 7861721.2 2173193.7 706044.1 1069462.8 594737.5 752732 190750.5 512796.3 270502.5 391085.7 512403.5 596654.6 1061446.8 866449.4 542596.5 1009137.4 1113672 655725.7 444471 2226113.2 682523.3 585249.8 719496.2 536202.7 3336435.4 1116774.5 949778.4 1397226.3 740754.5 842361.1 1119430.3 2070940.4 1003377.4 345316.6 574158.6 1382501.6 661480.7 851909.3 608288.7 1338364.2 651559.6 786927.6 772152 1029504.7 1415883.8 1126926.6 892217.1 3896012.8 2717379.1 12070276.6 9386116.3 2337828.1 2420844.7 558125.6 359418.5 462887.8 490322.1 904728.8 683247.9 548861 1115814.5 867747.5 675714.6 1307912.2 686961.8 862737.5 795152.1 635751.6 628608.1 410613.9 824408.1 953762.1 1097278.4 2657791.8 2440878.1 512875.4 1168971.5 1328837.3 844949.3 354762.4 1743892.1 840674.1 8374911.1 311500.1 262580 275219.4 563951 598004.3 736544.6 1005546.4 763669.7 314345.2 541088.5 560718.6 1472961.2 1558884.9 8762769.4 681093.2 129.0387_20.6 C01877;C01879;C02237;C04281;C04282 4-Oxoproline;4-Oxo-L-proline;Pidolic acid;5-Oxoproline;Pyroglutamic acid;5-Pyrrolidone-2-carboxylic acid;Pyroglutamate;5-Oxo-L-proline;L-Pyroglutamic acid;L-5-Pyrrolidone-2-carboxylic acid;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;1-Pyrroline-4-hydroxy-2-carboxylate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-UHFFFAOYSA-N;InChIKey=WFOFKRKDDKGRIK-UHFFFAOYSA-N;InChIKey=AOMLMYXPXUTBQH-UHFFFAOYSA-N 129.0387 20.6 2;2;2;2;2 129.0558_30 313786464.3 259635775.5 295308582.3 309165096.3 355058594.3 463660101 432589428.9 606879423.3 505953794.9 463164807.8 190308056.2 453877231.7 434945441.7 470610893.6 448714845 340291096.2 370596096.6 446994991.3 392341089.4 314604586.7 386142365.6 378138027.2 402906947.4 389169067.4 301415577.6 320320006.9 311494235.2 418326126.5 353017036.3 206736499.1 423657140 721714396.3 190156688.7 329169442.9 738838805.9 177563207 411135506.8 283562131.5 528752941.3 625086107.4 303819034.2 468193525.8 385173868.3 277420243.9 453839523.4 425607515.4 354298495.5 440852150.3 291820489.6 293645852.9 266481975.8 213436220.7 250009310.7 230652899.8 622134644.3 434395373.8 349341651.4 384529776.9 372507672 449365167.4 593303481 626833314.8 368782290.6 569647166 628124598.4 507360235.4 312507626.3 383767276.4 342824377.4 457833089.6 522197272.6 421863663.2 393704818.7 259635247.4 249800740.7 263593897.5 321946331.8 391085408.7 334381481.9 318104762.8 340595162.1 318365948 541037933.6 366810333.4 469557999.5 295292737.2 493751686.3 371622965.3 574703710.6 287304176.1 412887849 487711313 356810022.6 228133965.7 437805751.3 274672664.3 339885368.6 283308922.8 252250937.3 222101799.4 267868626.6 272676390 288905996.7 343446658.3 267900098.8 334571008.6 615754132.4 357137748 202182021.8 435047736.3 443589452.9 548163658.1 465473953.1 409844410.7 215755120.2 345482778.6 355223137.5 340366796.6 404022793.1 281894087.8 407738396.6 384316109.5 441784740.7 299464989.9 482210981.6 373642629.8 653059827.1 348268426 266885529.2 384683323 374748204.1 455388804.1 544556346.5 647119645.1 371200403.2 505310880.1 592543433 384150905.5 260138867.1 223516025.4 496236070.6 378143080.8 403229968 400020245.1 598925548.2 405555624.2 371768999.3 374982836 276123056.7 225085737.5 284598874.4 255801650.7 510460137.9 230363745.1 448067387.5 435614600.6 335904101.6 349027145.7 354100452.4 333264295.5 441146705 738101840.5 239666462.3 321714212 516844396.6 679194276.8 287464084.6 286604024.2 177443829.4 304652427.8 294574200.4 442463596.7 426871677.1 287333677.1 272164785.4 302069518.5 214522858.4 407322545.6 555747051.7 401141826 409936281.5 513703915.6 308333934.2 333846643.6 380384339.7 504075150.8 516242032 466360107.1 478956532.5 430683862.7 491099720.4 406727197.1 604296313.9 457775304.3 494340930.5 420489857 392888544.8 278382619.3 243818160.7 269073211.7 319920765.9 326917365.3 346372572.2 398261675.5 460564753.4 414689501.1 399500355 448778674 468370166.2 148582292.4 278821091.3 244156035.5 396651326.5 412110963.4 373718714.5 329007790.7 579248095.8 401521640.7 254084542.9 488407312.3 335691665.6 478766576.5 308365969.1 311874001.9 444667848.1 738409308.3 298225045.5 402875837.3 289245184.6 417257508.5 439444466.1 445586360.1 302049608.3 312701573.1 491365234.6 358508899.7 305411810.9 729799037.5 154375839.7 419515633.1 541682839.6 551819066 460222177.5 339385615.5 332314282.5 285123528.6 331959634.8 129.0558_30 C00233;C00671;C00902;C01012;C02122;C02129;C03241;C03465;C03467;C03500;C06008;C06102;C12314;C14530 4-Methyl-2-oxopentanoate;2-Oxoisocaproate;(S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate;2-Oxohexanoic acid;2-Oxohexanoate;alpha-Ketocaproic acid;(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-44-dimethyl-2(3H)-furanone;3-Oxohexanoic acid;3-Oxohexanoate;5-Oxohexanoic acid;5-Oxohexanoate;4-Acetylbutyric acid;6-Hydroxyhexan-6-olide;6-Hydroxy-6-hexanolactone;3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;beta-Ketoisocaproate;beta-Ketoisocaproic acid;3-Oxo-4-methylpentanoate;4-Methyl-3-oxopentanoic acid;Ethyl 3-oxobutanoate;Ethyl acetoacetate;(3R)-3-Methyl-2-oxopentanoic acid;(R)-2-Oxo-3-methylpentanoic acid;(R)-2-Oxo-3-methylpentanoate;Adipate semialdehyde;Hexan-1-one-6-carboxylate;6-Oxohexanoate;6-Oxohexanoic acid;1-Oxa-2-oxo-3-hydroxycycloheptane;2-Hydroxyethyl methacrylate;HEMA M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N;NA;InChIKey=XNIHZNNZJHYHLC-UHFFFAOYSA-N;NA;InChIKey=BDCLDNALSPBWPQ-UHFFFAOYSA-N;NA;NA;InChIKey=JVQYSWDUAOAHFM-UHFFFAOYSA-N;NA;InChIKey=XYIBRDXRRQCHLP-UHFFFAOYSA-N;NA;InChIKey=PNPPVRALIYXJBW-UHFFFAOYSA-N;NA;NA 129.0558 30 3;3;3;3;3;3;3;3;3;3;3;3;3;3 129.0826_30.5 1673492.2 2931689.5 2699339.8 1843299.3 1939653.7 4944970.9 2733718.4 7754593.9 5522468.7 3396637.6 1958313.8 4861705.4 3333945.2 5412161.8 3292522.8 2297266.1 2366551.6 4813866 3280507.5 2046414.2 2542407.8 2444646.8 2875556 2444769.3 1991538.6 3049499.5 1608902.6 2606619.8 2103331.2 819272.8 2960378.3 9206311.8 957151 2077886.6 6189962.2 1529043.6 3500136.8 1795236.1 6234316.8 6465967.3 2074827.8 3367077.8 2747800.4 1551035.9 3134740.6 3469808 2330059.9 3759631.5 1292774.8 1265323.8 3023661.9 4233590.5 3251381.8 1728100.1 6567834.7 3098984.6 1988007.3 2939444.1 2250087.5 3748700 7104946.2 5661048.8 2873520.4 5594724.8 6862003 4561420.4 2096175.4 2526790 1571822.8 3037287.3 4640364.6 3025043 2893093.7 1609586.8 357089.2 2756105.8 2213994.2 2931555.6 2415416.5 2229610.1 2042055.4 2291722.5 5768431.8 3045464.9 3621383.2 1827782.7 4347485.1 2819623.5 6359779.4 2291525.4 3086635.1 4197510.9 2940082.8 1470562 3932667.5 1914560.4 2739901.8 253753.6 0 1226779.7 1833578.5 904389.8 1149355.2 2482260.8 1748096 2380428.4 6970568.3 3273412.8 648441.9 3836751.4 3455186.8 4809057.5 3773235.4 3132558.9 943175.8 2292468.2 2396522.8 2316970.3 3010818 1955376 3372230.4 3451297.9 4184854.1 2012932.4 4382649.3 2392215.9 4501582.8 2398243.6 1687217.1 3535943.3 2648335 3090499.4 5879386.8 7815944.6 2658252.8 4204310.1 6411065.7 3654171.1 1755368.4 1547244.9 7061836.9 2771553.5 3562864.2 3348179.1 6977252 3574559.1 2431474.1 1777376.3 536777 392182.9 1992607.2 1730624.3 6686799.9 1341686.9 3128999.2 4625567.7 2703084.8 2575249 2808432.2 2548569.7 4095552.5 8946084.2 1575100.1 2222933.8 4511316.2 4717063.4 2024322.5 1966722.8 854819.4 1897296.1 1875883.1 3340608.7 3652217.5 1568837 1401495.7 1861608.6 1145401.2 2979218.3 6061743.5 3122123.8 2753735.4 4661817.8 2043411.5 2208696.3 3053808.1 6158857.2 4687211.3 3571881.1 4584831 4635273 4006778.8 2841059.2 6914137.4 4537128.6 4833535.7 3028087 2445587.2 1602767.5 486011.2 741547 1912487.9 1287205 2678279.2 3279326 3991413.3 3690358.9 3309734.4 3527932 4101703.8 454259.1 1459095.6 1870325.8 3705742.9 3298427.3 2952990.9 2664412.7 5463814.9 3094443 1968387.4 4221686.3 3158517 3907840.7 1112229.9 1040261.7 3811780.2 10485105.1 2372964.5 3451698.1 2532783.7 3289343.2 3334423 3557443.9 2332906.6 2467518.2 5137720 2833326.9 2275401.4 7456065.8 452128.6 3404656.3 4489479.9 4235495.6 3917914.7 1586026.8 2055793.8 3521538.8 2584474.8 129.0826_30.5 C08449;C19993 Falcarindiol;Virol A;(8E10E12S)-810-Heptadecadiene-46-diyne-112-diol M-2H;M-2H Multiple InChIKey=QWCNQXNAFCBLLV-UVTDQMKNNA-N;NA 129.0826 30.5 4;4 129.0921_294.1 2552582.5 877111.6 706715.1 1311294.3 1175350.4 698047.9 612427.3 432172.6 1608846.1 440217.7 1802123.1 1771338.3 560461.9 477364.8 494006.5 1078425.8 841059.2 1073423 902145.7 659005.3 1257459.1 852389.8 539400.1 565248.6 701558.9 357811.4 615039.9 581176.1 717276.2 763894.7 817972.7 914669.8 924118.7 972294.6 696566.4 1073152.6 468459.2 832077.1 609465.6 699514.3 270238.4 415468.7 1172395.5 694505.2 1326071.2 511885.7 755118.4 932536.8 553850.9 1464991.3 437693.3 685389.4 1109751.1 1323132.6 580225.9 1293956.5 1105303.1 645195 659064 890249.5 1419413.1 589273.2 545910.1 434428.2 270363.5 918270.5 1451360.7 722326.5 780498.3 1185169.5 1693973.3 1049023.7 805466.3 577441.4 1435375.9 820708.7 785609.5 1396025.5 889226.2 487832.9 799927.3 259784 1389092.5 1164176.7 518936.9 873924.6 176156.8 636719.7 456118.8 578559.4 417800.2 675758 1404490.7 515210.2 121728.2 405043.2 1748095.9 920744 538843.3 604445 758811.5 413012.6 1758577.1 862367.2 1614084.1 598150.2 537268.2 443504.9 1334352.9 1225896.3 1660782.9 1342347.2 384073.5 889124.9 861727.1 1234669 1394274.2 490599.9 851917.1 1236846.8 490310.4 606536 948850.5 539675.9 739099.2 1543737 806345.7 364021.5 768455.2 487811.6 431777.1 285608.2 873661 515188.2 524754.8 471382.8 486353.2 700804.3 1057097.9 1198364.4 789133.9 776900.6 741923.3 740887 622693.4 716256.8 440292.4 488575.5 517116.8 572261.6 461502.4 1137456.7 442411 506989.9 652078.3 454481.3 604057.8 426198.2 659930 486255 461342.8 457051.8 782766.6 1043125.6 861023 314608.8 1080422.8 542650.6 619715.4 603854.7 1371679 812896.6 471169.6 356118.1 748257.8 534935.7 703836.2 733948.4 1026897 690374.5 1587553.5 704505.7 826526.7 1956514 953853.4 780910.6 321815.9 1563518.3 1870402 1502836.8 976870.9 992452.8 680058.8 1717053.6 614421 489076.6 1642656.2 1571962.6 581501.3 405748.5 873967.3 1021891.7 1435171.3 170253.3 443126.7 1090083 818108.5 1203585.4 556597.1 838217.3 855437.1 473936.1 699854.9 1041285.3 1004894.2 839646.2 832046.5 629672 548326.1 1049773.3 992273.3 1336273.2 520201.5 457715.3 512358.8 1855460.3 895329.3 547971.2 939650.2 494076.2 898866.3 1944167.4 880970.2 1382427.2 362207.4 409945.7 663229.9 625808 2456473.4 939700.7 619308.2 535014.5 733448.9 1053068.7 493528.4 548066.2 683630.7 129.0921_294.1 C12290;C12296;C17714 Ethyl isovalerate;Isoamyl acetate;Heptanoic acid M-H;M-H;M-H Multiple InChIKey=PPXUHEORWJQRHJ-UHFFFAOYSA-N;InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N;InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N 129.0921 294.1 3;3;3 129.3784_199.5 171679.1 384359.5 139595.2 92570.8 3671518.8 92269.1 263707.8 218739.9 210769.7 135540.5 1374050.5 268981 1076915.6 656658.1 529494.9 1278301.8 92608.8 1647757 496446.8 448176.8 55563.4 378380.1 256776.7 234041 112103.7 300065.5 379671.4 355457.6 296474.4 112267.2 46725.3 222190.2 169403.6 350241.3 229457.8 101888.8 41849.9 88426.9 237621.7 301173.1 171332.2 78288 61151.3 571857.3 159884.7 1322650.2 41346.1 159399.9 512348.5 294220.6 306407.7 887820.7 153926.9 100648.5 1872024.8 625724 104348.6 340569.1 69840.5 0 410656 487655.2 797933.4 59856.6 721091.1 1536602.9 200518.9 5058.7 223295 0 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459811.7 388731 543988.4 376284.3 387729.1 656361 428398.7 351065.6 525662.4 474748.8 376809.9 270088.1 458809 497903.3 472546.9 618256.5 667039.5 585885 257122.8 405294.6 365103.7 424490.3 279880 535752.2 331244.9 554739.7 435694 562276.5 517257.5 534217.2 437491.2 459951.8 555848.1 604121.4 452531.6 338494.5 388945.9 358227.5 304293.6 338971.2 542271.4 349925.9 230065.8 387514.6 313730.6 406919.6 461173.5 650049.9 581469.1 360853.1 631256.1 632920.7 574707.7 529761.9 398448.3 380259.6 452529.5 428634.7 368030.1 278914.1 448910.5 379633.4 286811.7 485450.6 409360.4 186754.9 414171.3 447649.3 453633.7 399247.7 525947 310813.4 361461.4 322601.2 465414.8 504444.5 418596.7 704336.6 455738.7 344455.1 647665.3 531608.4 370367.4 289884.6 258095.8 474405.1 394847.8 425070 457412.6 333046.7 443617.7 489601.9 129.9839_135 - - - - - 129.9839 135 4 130.0227_24.4 0 0 3795091.5 3651691.5 2075017.5 1931340.4 480782.6 2549539.5 720223.5 0 0 666310.8 68262 372123.9 531318.5 268305 198648.2 2056859.5 0 1083392.7 401280.2 1059126.7 300565.7 0 512664.3 3015041.4 2055331.2 0 1715415 0 2095979.2 2062162.8 0 378613.4 1147585.5 0 0 762719.4 2563915.6 2345065.2 869869 451789.3 465952.3 436746.2 1629581.6 131698.3 960678.1 1495974.1 0 1080106.7 0 0 824486 852751 240674.9 2932750.4 1947712 2130607.6 1624930.1 1691844.5 2518230.3 0 2102317.8 1047035.9 1887271.5 1410786.1 425357.2 1503351 1024098.6 2947475.6 1988.6 50660.4 1124739.2 1996130.3 0 183912.6 1293564.8 928858.4 2991407.5 671482.6 0 928532.2 837922.1 2508500.7 1338041.5 1537461.8 354305.5 2458973.3 2805193.4 1479968.7 0 0 0 1371384 886428 376869.3 750823.7 1326097.2 0 0 0 497830.5 2154181.5 405569.4 434998.9 421392.8 1344248.4 427605.2 1543351.4 2528675.1 1028293.1 433665.5 1710039.8 415147 0 450821.1 0 0 407338.6 684193.9 0 0 710197.6 1341825.6 430073.2 1525461 1649887.6 2530044.6 0 1304426.9 1609187.6 0 0 1953883.4 887314.7 0 0 1165515.5 453532.5 416567.9 0 469995.5 0 0 0 469352.8 3959429.4 4773531.7 699727.8 0 2832534.3 0 1192831.3 0 602245 1575143.5 1087174 2427129.2 0 100075.6 881363.5 1404138.9 0 2066234.3 0 0 1289836.1 72424 0 94329.6 1447647.2 814098.4 1788585 4513265.1 0 0 0 700277.7 743490.1 879934.3 0 808401.9 1040234.9 0 104592.8 0 1021960.6 763895.5 968755.1 560541.8 729265.6 796640.3 2825207.5 91139.2 1225078.5 700434.4 1358473.4 3663043.6 0 0 1685610.9 448496.3 844772.2 806095.4 411625 1689474.1 404136.2 379763.2 368382.2 0 475043 403899.6 1295210 456866.4 1053814.2 1066302.2 1284538.2 395909.6 389635.5 400354 1649814.7 437576.3 482139.5 1811055 1323268.3 2397799.5 0 446332.6 2829733.4 1862609.9 429463.5 2671244.4 1415444.1 1454291.2 472313.6 1311752.6 882181.6 1302271.6 0 0 1550666.8 396695.5 1986178.2 5005860.7 3676685.6 0 0 130.0227_24.4 C08052;C16633 Cinoxacin;5-Fluorouridine M-2H;M-2H Multiple InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N;InChIKey=FHIDNBAQOFJWCA-FTOLQWCVNA-N 130.0227 24.4 4;4 130.0396_20.2 0 290285.4 4707.6 457817.2 0 0 1253312.6 0 0 0 2659411.6 0 894976 0 0 0 0 0 2751161.3 0 0 0 1303634.4 729451.9 0 0 0 115037.6 0 360706.8 0 0 417981.8 2062462.9 2349906.3 0 0 0 2524167.2 537154.4 0 0 0 0 0 0 0 0 0 0 322004.2 2644758.8 0 2829042.9 0 0 0 0 0 40589.8 927682.9 1216920.3 0 0 0 0 0 75283.5 942594 328831.1 86394.6 1067769.1 0 0 4143950.6 0 0 0 46273.8 1086360.2 106313.4 1252527.7 0 0 0 0 0 0 70276.4 0 0 76373.9 88905.8 2802336.5 0 0 259006.6 133579.8 122267.8 418277.3 1017019.1 1066123 1714471.2 0 397729.5 373955.6 3888297.3 3868.1 6335.3 1736750.7 0 0 873257.6 0 235065.9 932656.6 876362.5 595131 513640.3 0 0 294072.3 0 97654.9 847959.9 0 379213.5 0 697506.4 0 749678.4 103528.2 1253803.5 490536.6 0 19209.1 0 0 0 0 933103.5 329313.7 539011.4 1043479.6 579101 62613.1 75177.6 5040382.4 3209732.3 413822.2 0 904770.4 3147012.6 0 264644.3 0 0 0 0 0 0 0 978831.4 0 0 0 0 0 240244 129385.4 0 0 0 946396 95081.5 0 127151.8 1013024.6 0 1892641.9 140500.7 2459897.7 0 0 168048.1 0 82880.4 0 108287 2503712.1 0 0 0 1744185.5 0 0 262586.5 236702.5 681716.1 430455 94995.2 3117630 0 0 402800.6 0 35079.7 0 0 494168.2 34075.4 22504.9 658600.8 0 0 324154.6 1752565.8 1180906.7 0 0 785007.7 1271467.3 4285657.6 2351562.7 0 3192095.3 41249.6 0 832897.2 131198.2 422492.4 241351 0 0 0 764551.3 0 0 432535.9 0 0 0 0 68570.8 348386.2 359098.9 52298.4 130.0396_20.2 C10133;C11335 Brunfelsamidine;NNN-Trimethylmethanaminium chloride;Tetramethylammonium chloride M+Na-2H;M+Na-2H Multiple NA;NA 130.0396 20.2 4;4 130.051_21.6 945256.7 834026.2 953344.7 1903676.2 2009416.6 2286644.6 1126516.4 1854418.6 1525973.4 1777385.6 1385710 1409634.9 1764890.9 911594.7 711975.9 628379.5 2065438.4 1775060.8 2329492.2 1285469.6 1234952.2 3142661.1 818920.9 1032277.8 2198819.1 849417.3 984851.2 3620309.3 2802289.8 1937882.2 1312878.2 1857754.6 1837158.8 711945.6 1068445.7 1025484.9 896592.2 1582414.8 1615306.6 1127359.9 785139.2 759163.8 1006541.8 1986535.6 1162188.2 1482542.7 1478426.8 1141193.5 1494579 952995.3 1662042.6 2182837.7 2273261 1362787.3 1703271.4 759640.6 3007886.8 3256870.8 1306417.2 1423139.4 2684059.7 1195676.6 1067236 1355789.5 2134826 3105256.8 1495684.1 2248723.9 1141537.6 1280985.7 976394.7 895363.3 1361106.5 1354964.7 1724340.4 2329738.9 1161977.1 2111170.3 1154124.3 2493755.7 2106958.8 2595625.4 1748435.1 1422752.9 880626.2 1520182.3 1524759.1 1713051.6 1193747 566328.3 1185404.5 678702.7 1175319.4 834693.9 883899.4 1147108.3 1159913.1 689766.5 1063855.6 1363827.5 1335284.1 1336771.8 1204306.7 1692287.3 1581276.6 1007430.7 2132079.4 1650649 1614990.1 1869740.6 2268114.7 1889748 2343841 1204789.7 1905149.3 1176318.9 1516859.6 1076310.4 1332006.3 1125294.1 927950.9 1675281.9 1172572.9 1398414.5 917066.6 797841.8 903541.7 1126247.3 998139.1 1909487.7 1314866.8 1280033.7 1784076.4 1827580.6 1089114.8 1450166.1 1630981.8 265875.7 1628953.5 1632997.9 1552211.7 1234063 1106796.9 985567.4 1484261.9 1472864.3 2412568.8 1824963.9 4649535.1 1115574.7 702046.5 636802.7 1853405.3 1398158.3 941793.1 802560.3 610794.5 1417971 1011306 1507996.7 1491974.6 912489.3 922754.8 1052198.4 837111.8 1868365 898988.5 866046 1412924.5 1225172.3 1205361.4 1372804.8 1688190.8 1545252.9 745075.4 1701471.2 3410729.7 1493230.9 2284251.7 1419683.6 1611482 1907463.1 1189826.5 1914440 1728555.7 3178049.9 1826721.2 525244.8 1686951 2664477.3 845423.4 1686348 2311467.6 2523311.5 1976329.7 921195.3 1819734.4 1417948.4 1701820 1458833.5 740015.9 962312.4 1724054.4 1612538.5 2094074.3 1427122.4 2343084 2038334.5 1628164.7 2341013.5 1954890.2 2843737.9 2722864.8 1957897.9 2460702.1 1035312.9 761971.9 1962490.7 1347566.5 1956999 1106787.5 1782663.2 1394398.3 1132765 2013627.4 1900882.6 1698534.1 2627633.4 1289548.8 946080.2 2261620.4 750273.2 806205.8 1168785.6 435816.5 699904.3 1196288.6 1246871.7 1208394.2 1976845.4 1562214.6 1230123.4 561225.2 475761.4 574411.5 1312458.2 581944.4 130.051_21.6 C00430;C01015;C01073;C01110;C01157;C01165;C03341;C03440;C03651;C03741;C05147;C19706 5-Aminolevulinate;5-Amino-4-oxopentanoate;5-Amino-4-oxovaleric acid;cis-4-Hydroxy-L-proline;L-Allohydroxyproline;N-Acetyl-beta-alanine;5-Amino-2-oxopentanoic acid;5-Amino-2-oxopentanoate;2-Oxo-5-amino-pentanoate;2-Oxo-5-aminopentanoate;alpha-Keto-delta-aminopentanoate;2-Oxo-5-aminovalerate;Hydroxyproline;L-Hydroxyproline;trans-4-Hydroxy-L-proline;L-Glutamate 5-semialdehyde;L-Glutamate gamma-semialdehyde;2-Amino-4-oxopentanoic acid;2-Amino-4-oxopentanoate;cis-4-Hydroxy-D-proline;trans-4-Hydroxy-D-proline;(S)-4-Amino-5-oxopentanoate;L-Glutamate 1-semialdehyde;trans-3-Hydroxy-L-proline;trans-L-3-Hydroxyproline;cis-3-Hydroxy-L-proline;cis-3-Hydroxyproline M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;NA;InChIKey=BWHGMFYTDQEALD-UHFFFAOYSA-N;InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N;InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N;NA;InChIKey=PMMYEEVYMWASQN-SEFKMRKONA-N;NA;NA;InChIKey=BJBUEDPLEOHJGE-IMJSIDKUSA-N;NA 130.051 21.6 3;3;3;3;3;3;3;3;3;3;3;3 130.0572_39.2 6217250.4 0 0 2055866.3 3609821.1 0 0 0 0 0 2198859.3 0 2547636.2 0 0 2097125.2 0 0 0 2136466.6 0 0 0 0 2250671.8 1871131.9 0 2399470.9 0 2287224.8 0 0 0 0 0 0 0 2439234.2 0 0 2595563.9 0 0 0 3220829.1 0 3742161 0 0 0 3356955.7 2697744.4 0 0 0 0 0 0 3296512.3 0 0 0 3029039.5 0 0 0 3207638.9 0 4118478.7 0 2741243.8 2508842.6 0 0 1214787.9 1992758.4 3752265.6 0 0 0 3370773.3 3523263.9 0 0 0 2226969.7 0 0 0 3081212.6 0 2769160 0 2758573.5 2826563.8 2820151.9 0 1589657.7 1727332 1643306.6 1602658.5 1925871.6 0 0 2987564.4 2875818.8 0 0 0 3357647 3183699.9 0 0 0 3494896.8 2962302.3 3026231.5 0 0 0 0 0 0 1553565.7 2977121 0 1226508.5 0 2310277.8 0 0 2518460.5 0 0 0 0 0 0 0 5680441.4 0 0 0 0 0 0 2565358.7 2777873.3 2887849 2945305.5 0 0 0 1557181.7 0 0 2676778.3 2532019.1 0 3557180.9 2439534 0 3113278.8 2503278.3 0 0 0 3236783.1 1264573.4 2645622 3459051.2 2947718.5 1947886.9 1923565 1495122.7 0 3706906 0 1921570.3 0 3051641 0 0 3849529.9 0 0 0 0 0 2626251.8 0 0 0 0 0 0 4778832.5 0 2032518.4 2530117.2 0 0 2303035.8 2726067.6 0 2882493.5 0 1992860.4 0 0 2694332 0 2314500.4 0 0 2714025.4 2906206.8 2369559.8 3655212.1 0 2563478.1 2617755.4 0 0 0 0 0 2865237.6 3558303.4 0 2568984.3 0 2913172.7 3409977.2 0 2611832.8 0 0 2938482.3 0 2292269.9 2378580.2 2120660.4 0 0 0 2995439.7 130.0572_39.2 - - - - - 130.0572 39.2 4 130.0595_29.7 20696489.8 16211440.3 19889447.1 18572084.8 22370896.8 31138366.2 28178986.5 41098346.7 34324832.1 29433745.5 12113677.8 29971130.3 29556524.4 29924954.8 30645031.8 22135021.1 24552294.1 31057138.5 25404607.8 18622787.7 25522642.7 23705129.6 27197503.4 24525672.9 18900332.9 16276827.2 17014320.1 25595338.3 23087068.4 13151725.2 30038016.2 49775597.9 11812526.6 21283067.2 34341144.7 10530213.7 26194006 16828671.9 35686851.8 40961430.3 17312291.2 29508923.8 24885089.5 20163812.3 28952900.9 28543036.6 23719084.7 32832348.2 17515961.7 16823319.5 15141663.6 10575343.7 16688220.6 17269419.8 40344073.4 26267643.6 24220295 25533725.4 25261585.6 29879178 39643768.2 41120075.1 22758026.5 39410407.2 40423740.2 32918246 18612835.5 24598429.9 21673895 29174797.8 32745878.7 23363035.4 24689067.5 16461739.8 15653342.4 19018068.3 19587970.2 26499812.2 21957969.3 21608475.2 18978236.4 17516614.2 34318547.9 23660048.8 30486466.1 18859211.4 31395017.5 25820999.7 38040130.7 17994886.3 29018115.8 29263709.8 25716854.1 12652845.3 26512615.3 16950539.8 21136372.8 16884346.9 16193310.3 12418156 14244185.3 17625175.2 17535860.7 21782647.2 17774230.9 20401284.5 40434276.8 25192916.1 14232430.4 29102502 28025629.2 35641126.5 32053047.1 25556568.4 13575567.4 21245107.4 21697054.3 22800061.5 25902793.9 18239726.9 27178424.4 24525579.2 28500458.6 18586237.1 30854008.6 24508657 30078340.7 23484201.4 16736940.5 25985830.7 24803825.7 28572170.5 36886946.1 42635345.1 24496821.9 33631794.8 40294770.2 21298118.2 16777052.2 10388833.5 34575434.7 25440334.4 28369589 26496450.7 40818125.8 25158274.6 22107326.5 21092263.8 16246433.9 15382949.9 18133909.6 14926634 33067200.1 15285295.8 22200255.2 27361588.1 20278165.9 21025490.2 23719638.5 21399804.7 26444812.4 47803463.3 14557342.3 20286931.9 31914636.2 48052756.2 19596215.8 16563582.8 11271172.9 20472161 18615650.5 27882964.6 26961636.4 17524038.2 15597597.3 20446354.4 15217158.9 25052177.1 36289349.8 25982484.4 24328703.1 34218873.9 19452361.9 21470033.1 25177060.2 32179250.7 36130783.4 28720831.1 33218314.6 26921551.6 30558389.1 27392179.8 39445757.8 29894835.1 32178481 26989948.2 24292240.8 18738052.9 15222490.8 17305461.2 19645914.6 19594251.8 21298689.2 23201425 30322844.8 24838348.4 24574388.3 28871671.2 31130267.6 10598953.5 17591366 16413558.6 25075304.3 26285610.2 24235655.6 20818334.7 38170813.6 24699582.7 15399921.2 32322684.4 21402756.7 30571950.7 19607468.3 17749006.9 28524304.1 47837696.7 20483683.6 25170376.4 18979537.4 27900552.5 27018871.8 27636349.6 19305274.2 21827625.3 45084987.8 21533937 20918407.3 46153161.2 10733671.4 27365192.4 32199711.1 33256901.4 27947009.1 18927935.3 19231395.5 17948041.1 19499709 130.0595_29.7 C07844;C09232 Methohexital;Physovenine M-2H;M-2H Multiple InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N;NA 130.0595 29.7 4;4 130.0662_40.1 9922343.7 7276289.3 6928952.9 7521756.3 8474829.5 11789266.1 23306844.4 7616264.2 5572187.8 7330101.1 7499257.7 6968430.7 12882124.3 19749393.7 4532306.9 12608489.7 6635848.7 11896812.2 21687844 12263088.3 14488247.3 3219413.9 22056218.7 14225005.1 14706358.6 7668477.8 7561380 19594151 3971102.1 7280753.7 8191354.8 8740382.4 7925753 13618197.9 36563567.6 7371858 13700320 14531395.5 22546022.6 16300552.8 4025963.1 7284242.1 4298906.6 10728305.9 8161368.6 14598527.1 13472264.6 19665298 8211381.5 7735858.5 8937839.4 9366757.8 8293429.1 7684534.9 19743752.8 15508131.9 8056366.7 8426912.8 6054897.4 16966034.1 13429559.6 15476526.5 14679840.2 21342253.2 13627706.9 13114248.6 6751375.3 10134962 6242549.2 11753088.2 12906009.4 8868932 15000833.8 7079928.6 6913851.3 8195601.4 7745244.8 17689446.5 0 23877992.7 7284612.9 25859959.4 9335776.2 12926427.6 11217652.4 5951423.2 10078943.9 6664214.3 17693036.8 10164576.4 27736332 7590592.6 22126898.4 6558329.6 11083897.7 0 10113585.3 6501873.5 7452685.9 7835138.4 6342160.1 5641450.3 4822998.4 9482688.8 15056721.8 17221162.2 11609529.3 19250507.4 5228491.5 22165501 12209628.1 4160605.9 13090127.8 7590952.3 10548537.5 10760758.6 13650085.6 22175721.9 19702669.7 14187578.2 8497496.5 22035431.6 7674570.7 6115678.7 19021382.2 393787.1 14632565.2 5740406.9 9960595.3 19856117 12870655.9 9026021.5 27137184.8 6900189.4 12915875.4 8895292.9 8971861.9 13256149.2 12732380 5570723.7 16368498.4 13154379.8 7776411 18737246.5 18061395.4 1186437.9 9045595.6 10159916.4 8017438.6 8457091.6 9652845.9 7212325.3 3044730.6 10688221.8 14075380.6 23207091.3 2815923.2 17374865.5 14828079.8 9652542.7 10608464.6 14680851.8 5439849.9 17979965.4 19855291.1 35999774.3 6514562.7 6364960.6 11873235.1 2965503.8 16455295.4 12316047.9 10472895.9 8082720.4 7144142.7 17044046.9 5911859.2 10101393.2 17475290.7 6180814.8 11760479.9 22425295.7 6964171.8 13833000.2 6343361 10433068.3 5071775 13784904.5 18311784.9 23825039.2 12109685.2 8565233.6 5118891.3 7071153.2 4473236.7 5453272.7 12762491.2 12814955.4 8168932 7533429.9 6811958.7 6872486.9 7151363.7 6331557 6949202.6 7643674.8 13020765.8 10299154.4 10072973.6 14033008.2 7763642.6 7701402.2 18507418 8079950.6 12191592.7 19590107.7 10150517.1 38543707.8 9075931.9 6886380.6 9377202.6 12601848.8 7029944.3 6995014 6140246.9 9695646.3 16551165.3 12280291.9 10897933.2 12261346.7 38698023.2 11430222.5 9832483.4 10710980.1 13087410.4 18386024 16117439.8 10078384.8 15964918.4 10215031.4 13902143.2 9243591 9389599.3 7062433.7 6694139.4 7951940.2 9861076 130.0662_40.1 C06413;C06413 Tolylacetonitrile;o-Tolylacetonitrile;o-Methylbenzyl cyanide;2-Methylbezeneacetonitrile;Skatole;3-Methylindole M-H;M-H Multiple InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N;InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N 130.0662 40.1 1;1 130.0873_24.9 46317434.4 71674766.7 51085776.4 52952342.9 84097632.8 72595784.8 56335694.7 85793094.8 78008119.5 93864263.8 62866650.5 75494848.1 67476226.4 78776871.4 57151072.9 53499023.3 75260182.1 90934303.3 69124074.8 67251918.8 85163966.6 86231301.2 51430084.4 53875514.5 56306137.9 51663389.4 50719636 66637000.7 98648835.6 68206486.4 85563638.7 93179609 60074490.6 68907832.3 112826894 54814202.3 57614790.1 55555756.3 77998333.5 82647424.5 33158650.4 70772062.9 65559654.6 64535584.6 89069351.2 70531073.9 66515195.8 77340330 53467994.4 53479196.4 76025678.5 86127385.4 61061250.6 56803505.9 75715988.3 57420220.7 69331720.8 75212401.7 55092341.1 85759944.8 107008194.9 115868112.4 59617709.1 74261878.1 103896471.7 81974796.5 72994738.2 73345943.8 63721112 61427106 113231495.9 64890737.5 66520164.9 56874972 53563871.8 59609724.3 54602710.2 75294888.3 61130423.3 65382734.8 50897949.4 67307278.7 84607904.4 63120300.5 75933236.2 70598561.7 72461498.4 62192109.6 87858849.1 52376601.1 61927938.9 45844037.2 64269845 46157903.6 69447852.2 56694315.8 75538751.1 52955581.7 55169733.8 74194730.7 87664023.7 57021411.1 56671482.8 51814484 62704155.9 51272410.2 79510055 78256758.1 53435763.7 90873771 71370451.7 78423574.4 77709530.7 66507203.9 71833046.7 78298745.6 60366297.6 82576985.6 72310923.6 53934473.8 66824905.3 95355180.9 72781316.9 62633543.4 87182234 79992639.7 55852527 68870758.2 60764413.1 84868813.8 60299628.7 80137785.8 77999467.3 88249793.6 61065221.9 64022752 72664386.1 32609347.6 56155510.2 44465483.9 81747697.2 75898836.1 68181661.9 54572520.6 87497124.5 85846411.8 65262325.1 70808268.7 90153053.5 77910631.6 54865089.8 47418288.6 88745569.8 73947155 44374582 64592544.5 49529403.1 71613671.9 70294385.5 73528647.9 73213181.2 90993419.8 49735135.5 62577322.6 84342245.5 71245038.7 53730289.8 62987541.2 76180446.4 48749568.5 57252651.7 55382653.1 77996501.9 60231723 46394377.2 52526589.7 60945643.4 66654621.6 94140790.2 75389549.9 77936196.7 72517068.3 52817544.3 63138800.9 90930173.8 82082729.3 77029017.7 55358894.4 92828147.8 89503595.9 69329709.9 87522889.1 95804443.8 103870779 75415232.5 66423802.2 56776054.2 35288174.1 79015759.9 84411901.7 58263977.4 57448682.3 75189495.4 58555907.9 81300498.1 72256503.6 80975585.2 86010468.7 64928910.6 58423314.6 58626209 55348580.9 74720011.7 76439169.9 97519284.1 58949068.1 75693063.5 64672993.1 63643790.1 84214108.7 60232755.9 95663956.4 59956984.4 55107542.3 64426245.4 116174714.9 74963266.9 83042619.7 56059519.9 71283576.3 82657526 70869813.7 57533578.8 54188188.9 36528550.8 56302481.3 40059632.9 94119924.6 57642951.8 81133060.4 73124502.9 82490790.9 50032979.5 55986592.3 53897023.8 89596596.9 54569195.8 130.0873_24.9 C00123;C00407;C01570;C01933;C02378;C02486;C06418;C08263;C16434;C16439;C16647 L-Leucine;2-Amino-4-methylvaleric acid;(2S)-alpha-2-Amino-4-methylvaleric acid;(2S)-alpha-Leucine;L-Isoleucine;2-Amino-3-methylvaleric acid;D-Leucine;D-2-Amino-4-methylvaleric acid;L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid;6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;(3R)-beta-Leucine;(3R)-3-Amino-4-methylpentanoic acid;(3R)-3-Amino-4-methylvaleric acid;D-Isoleucine;(2R3R)-2-Amino-3-methylvaleric acid;beta-Alaninebetaine;beta-Alanine betaine;Propiobetaine;Trimethylalanine;Isoleucine;Leucine;NN-Diethylglycine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N;InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N;InChIKey=ROHFNLRQFUQHCH-RXMQYKEDSA-N;InChIKey=LRQKBLKVPFOOQJ-YFKPBYRVSA-N;InChIKey=SLXKOJJOQWFEFD-UHFFFAOYSA-N;InChIKey=GLUJNGJDHCTUJY-YFKPBYRVSA-N;NA;NA;InChIKey=AGPKZVBTJJNPAG-UHFFFAOYNA-N;NA;NA 130.0873 24.9 3;3;3;3;3;3;3;3;3;3;3 130.0954_60.9 167274.1 0 3075.2 0 93783.3 440233.3 0 80557.2 888981.3 386591.8 101668.4 594570.5 102990.6 0 0 0 0 149183.5 172881.9 2800615.1 0 0 0 75155.4 201572 0 0 222973.7 418399.8 779486.1 479298.3 702814.1 109133 101536.7 64258.5 109033.8 146229 290328.9 0 165003.7 562679.2 87336.3 74009.9 79665.9 628556.2 109573.8 57134.1 91034.8 0 0 0 0 0 0 0 433664.2 87296.3 0 0 90991.5 123035.1 100447.2 374891.8 314632.1 0 0 0 436168.9 202758.5 83418.9 319187.9 239924 3064048.3 616084 0 0 175665.6 521408.1 329098.7 41232.2 0 189072.3 209573.7 0 211953.8 526221.1 112439.3 310566.2 69263.6 117476.8 543159.3 342480.2 109291.5 0 23757.5 311706.3 100039.9 0 0 0 0 0 0 155403.6 443742.8 347934.1 99086.6 656663.9 1801004.7 458686.7 435291.7 224120.3 69315.7 136002 119724.7 307863.9 142080.2 143138.5 96711 98614 62741.5 117209.9 77351.1 0 407620.4 75678.6 110974.4 150791.8 417450.4 225709.8 205523.2 73075.7 141467.6 230762.9 0 95510.6 478563.5 75552.9 558102.8 394107.6 193418.8 477479.5 119730.9 165259.3 250398.1 86977.4 3095674.6 0 0 0 0 0 0 91448.1 2881754.4 580419.7 315521.4 354877.6 0 396307.4 104957.6 162803 174557 194199.8 0 0 163492.9 272314.4 121228.3 0 110987.5 271120.2 124449 0 484390.9 134302.1 94432.2 372066.2 0 314889.8 103469.4 0 0 60876.3 97825.5 0 321407.2 91577.4 174171.3 121150.2 71272.3 300088.9 1769535.5 65718.3 0 289592.2 415970.8 0 0 0 0 0 1910952.9 40628.3 0 261198.9 286109.2 0 0 745093.3 302913.6 225869.5 227581.1 0 130134.2 0 58388.2 851245.8 42391.4 52426.2 0 13308 0 0 1632334.1 22676.9 65723.9 0 290629.7 946444.3 47824.4 185990.8 452549.4 915692.7 43152.9 0 14624.2 263476 30708 79428.9 0 542610.3 47384.7 0 0 0 615352.6 130.0954_60.9 C09860 Cernuine M-2H Unique NA 130.0954 60.9 4 130.5379_186.3 590730.8 203510.1 792540.2 704772.4 451298 750649.2 474710.9 667612.6 654051.9 770763.5 615667.4 683728.2 6111 59739.5 158977.9 625491.5 78889 446670.8 1212504.2 621124.2 307084.7 649560.5 350778.3 568172.8 459985.1 332288.4 182570 1250094.8 499378.3 297619 527109.4 652532.7 452370.1 370748.4 735328.7 657896.5 585906 699283.7 389029.9 64502.6 854277.8 687056.1 820460.6 216740.4 884219.5 19535.3 425271.6 359352.5 1040421.2 808551.9 88612.7 472967.5 899295.4 658396.8 752137.4 554752.4 886575.4 170674.3 760422.9 219557.4 1063294.3 475000.7 1279034 668208.4 440126.1 934268.6 640488.9 122764.3 31330.2 567377.2 502911.1 291506.8 541190.4 569902.6 155709.6 586193.2 527382 763727 130344.6 74811.9 981788.6 721896.7 1035908 432493.8 387449.8 496881.8 221602.5 419627.7 317124.4 235827 251747.6 272595.1 621971.9 431898 313413.4 619833.5 870713.3 276217.2 225699.8 393555.1 597317.8 443311.8 1025880.4 238810.1 642381.6 721332.1 375243.1 650133.6 124236.1 182688.2 516830.9 175367.9 831951.6 191534.6 451283 629110.6 1135608.7 638395.8 391175.7 179085.5 744379.2 644722.3 1001555 412418.6 933112.6 869033.2 198298.8 164881.4 292609.7 1077002.1 413337.9 1285458.2 428841.2 412800.4 658244.4 297492.8 271096.7 129500.3 582747.2 150844.4 402320.2 345920.9 627663.2 267422.8 243207 624321.9 549993 633196.1 452489.1 485109.1 796474 749168.8 537049.5 260793.9 106996.3 287390.3 646887.4 86941.1 926681.7 530515.6 286904.4 228816.9 476274.2 763634.3 918390.4 340202.4 226051.1 498109.1 782042.6 425171.2 514837.4 988694 43560.3 747874.2 603697 938545.9 445951.9 1235853.3 421330.8 526415.8 168541.7 307993.2 357456 272619.1 430896.1 1161209.2 521805.7 1028134.5 363220.2 383577.5 552853.1 483170.6 174715.6 421285.8 388313.8 235941.9 479717.5 655956.9 259512.7 685012.1 447286.3 294636 222644.3 82991.5 263215.4 918840 427908.9 640733.1 377742.3 564349.7 744853.3 1053993.3 1331044.7 637466.1 228643.9 792483 1103930.4 316062.2 470907.1 549972.8 241440.6 524778.6 191863.3 426417.6 378077 352256.5 554896.8 480279.3 473361.4 343193.3 239783 753675.2 322158.8 367132.4 345997.2 951290.4 261546 232532 515087.6 244506.4 284668.8 456239.7 721205.8 692607.1 907299.9 454715.5 488603.3 130.5379_186.3 - - - - - 130.5379 186.3 4 130.8892_27.9 7454240.1 9246833.4 16348957.1 16718357.6 7109316.5 6329156 6559060.8 4169981.2 7131690.8 3702608.5 5657680.5 4811349.7 2748376.2 3535199.1 7257148.3 6019755.2 7505898.7 6802300.1 4875059.3 5426925.4 5135806.4 3996038.6 3607772.1 7211757.5 4581450.6 15479150.6 17363634.3 2123134.5 4744785.7 4833490.3 5679322.5 3426742.6 8988853.1 6748053.2 5189276.3 8129611.6 8888949.6 8123521.1 6286810.5 5222233.8 10359952.8 7624269.7 9718377.8 6170646.1 6927748 7636876.5 11134286 6159337.1 13198534.8 14924427.5 9669013.4 11901270.8 7902407.8 5497355.6 7326005.6 6423528.6 7913078.4 9051170.7 4799805 3712949.8 7013849.4 3264390.3 7690910.3 6255050.7 7249648.6 6009706.7 5510953.7 4148143.4 4664066.6 6922843.5 3859652.9 4426817.8 6221230.6 6408905.7 11825702.2 11659819.8 8579547 8797748.3 7557531.3 6549474.6 5611030.2 7250573.5 6996641.7 9642544.5 6634221.9 6495299.5 5986587.6 6081914.9 5371946.6 4039763.5 6037495.1 5005902 2122082 6044896.6 11127673.6 7030050.4 6390353.9 19456768.4 21480985.9 17098231.1 15221510.8 14650196.4 17257238.8 6896726.9 6535800.5 5789456.4 5497788.3 5030081.7 8908986.8 6651020.2 6211332.5 7830462.8 6910644.1 6202210.5 8075611 6289223 6031457.7 5961552 5466307.8 6140015.1 7572797.9 7178994.1 6408501.5 18254829.2 8070269.7 6442664.3 8150229.9 7128935.6 5991580.4 7109307.6 3542859.5 6033652.7 5185858.5 6857685.6 3618916.3 4150446.3 5132594.3 1606905.5 6589009.8 6506652.1 5678634.4 5820952.3 7172496.3 4368171.3 5717497.2 5501083.4 18049958.3 18258368.6 9634286.9 13944389.7 16024311.6 6275170 4272705 4667505.6 5524133.1 5059514.2 5551362.1 7019933.4 4911553.5 6644401 5000523.1 5424347 4992639.4 5892412.1 4450536.6 6434001.3 5804198.7 5889587.8 8829942.2 7091342.1 6189521.6 7152262.8 5671093.3 13017191.2 8002609.6 5238003.1 6991528.8 5541240.1 7184255.6 7489662.8 7657852.7 8629535.5 5180939.3 6446235.3 5230924.9 5543178.2 5445566.8 5169403 7895081.8 4978034.5 6764548.9 6277731.8 5662371.4 5909395 5107463.9 6538703 17758824.4 19058766.8 18924845.6 17566418 18597122.6 18024969.6 7518125.8 6653626.7 6547210.9 6912597.4 5183616.8 5923497.1 6472287.9 5523832.2 6805765 6449840.8 3421070.2 5452145.4 6667604.2 6148866.4 6129003.5 5941612.7 5344456.1 6011641.1 6443619.3 5552690.1 16590537.4 17938373 7116313 6438499.8 6858425.9 5323524.9 5377232.9 5125459.9 5012725 4347608.3 5274433.9 5949977.5 0 5135707.8 6261142.3 5880752.4 5129872 5319057.2 4393428.6 4824050.6 5646268.8 9533015 8797980.4 10349036.7 5769755.5 130.8892_27.9 - - - - - 130.8892 27.9 4 130.9017_31.4 4395763.7 1428984.6 2608431.6 590678.4 2873544.2 3254956 4542232.8 3346426.4 3992556.5 4255470.8 4726423.1 2851619.4 4666923.9 4128039.9 4821869.6 4998779.7 4244289.5 3569753.2 4365098.1 4284600.5 4727408.1 3281352.6 5519325.3 4016306.6 4186288 1325337.5 1479699.5 3529513.4 2998158.7 4774145.1 4047457.6 4349058.2 5271581.6 4415975.3 4506672.8 4234696.3 5327510.8 3925960.7 3911526.6 4578952.1 5025345.4 4604892.2 5123061 3400726.2 3807906.3 2966874.9 3112098.5 3412046.1 3625795.3 3880633.7 1614235.1 7446509.3 0 0 4043264 4683672.2 3461003.2 3879231.2 2625277.8 3562058.8 2372488 3834129.3 3815087.4 4265232.4 2562936 3910244.2 3550572.2 4093419.5 2558079.8 3295097.3 4648782.4 4628698.5 4502667.2 4240410 6104885.9 5043786.6 4480906 3592455.2 3838592.9 3679828.9 3683392.4 3399848.5 3512709.6 4046244.9 3834357.5 3915000.9 4837590.5 3968766.9 3486305.2 4038820.6 3671411.6 4832607.1 3971681.7 4172057.4 4306882.4 3592675.3 3544693.6 744192.5 750393.1 1881949.8 1807096.7 961904.8 2107888.4 3105546.2 2316677.9 3677816.5 2410570 3660125.8 3634582.7 4096471.7 3520974 3352987.3 3608713 4418823 3755290.2 4782041.4 4446867.3 4428031.7 4129010.4 5232311.8 4151656.5 4333624.2 4718106.8 51526.8 4030889.8 5033201.6 2797183.3 4342502.4 4280822.2 3743391.9 3913814.8 4775073.4 3877625.5 3857538.6 4954336.2 4733195.8 3745124.5 0 3473087.7 3983905.9 4203073.9 4525604 4199085.4 4755105.7 4539567.9 4030607.9 2477825.7 5336456 0 923979.4 780020 3147570.9 4351407.2 3749068.5 2879962.6 5624407.4 4757357.1 3919611.4 4582380.9 2350721.9 5563257.2 4291557.3 5021260.5 4723938.8 4297240 3234868.5 5052349.8 3874524.4 4366169.4 4025239.1 4166397.8 4149292.6 4261992.4 2277161.3 3483615.2 4521134.4 4830664.7 3537822.5 4201516.9 3969892.9 4899567.3 4386777.1 4428775.9 4303033.6 3116301.5 3578749.3 3680158.6 4644457.4 3576485.8 4600138.4 4142456 3516562.9 3723505.4 3769894 3894736.5 4671089.6 2155035.9 3508306.4 379844.8 1553274.9 205085 2089228.7 4217953.7 4563216.2 3959172.1 4404538.9 4794555 3551148.1 2949543.8 3168788.2 2618269.4 3769145.1 3017863 3678115.4 2849110.1 4060183.2 4159301.6 3940170.8 4963804.6 4079317.3 4641049.6 4458150.1 4469967.7 1320299 4167799.2 3502279.2 4158433.7 4062173.7 4084970.7 3948701.1 4347047.1 4700327.5 4485581.9 4464082.1 0 4277549.5 4896444.4 4284853.1 4331495.3 4704724.4 3843879.5 4538790 5498803.4 3481812.3 4110659.5 1175793 4973461.1 130.9017_31.4 - - - - - 130.9017 31.4 4 130.9518_56.6 853430.2 559673.7 347541.7 345823.8 82157.2 156126.9 320887.9 636341.4 410402 668223.9 998494.7 151699.1 354742.2 313455.6 675268.4 609389.6 760723.8 705377.5 240743.7 1205149 677393.7 583891.6 622617.3 704349.6 582776.7 317987 361371.9 257392.4 687879.7 1332777.7 373901.6 745683.5 372508.6 530494.6 139459.4 136813.2 880711.1 453821.2 16549.9 310793.1 183487.7 575708.5 423156.1 578380.8 328412.6 362724.8 646101.5 372248.2 973569.4 449546.2 598511.7 28503.8 159433 237530.7 127576.8 683120.1 1672942.1 250197.9 863840.8 608963 336947.5 244357.2 518558.2 641855.5 651822.2 1020051.8 933272.3 289925.4 473425.5 772255.5 379942.3 817335.1 732091.2 594812.8 255708.9 38269.4 543149.6 656162 873963 513253.8 0 736321.6 126902.7 601360.8 652742 369054.4 467478.3 164699.7 306232 380076.9 973184.5 463253.5 848814.1 443418.9 335053.2 604132.4 513535.1 320910 470700.8 318957.5 365561.9 279747.6 350821.6 404530.5 507730.5 548883 404134.3 260533.6 606731.7 376711.1 389306.3 658949 325090.7 216649.9 589387.2 707239.3 64191.3 148732.1 334198.2 333543.7 880032.7 1878086 1482513.9 389826.1 541473.1 371777.3 414398.4 285876.8 1213876.2 530533.8 368578.1 392594.1 309530.1 405973 1049321.6 196205.9 545022.5 0 431552.7 352901.5 0 551770.8 937375 436229.1 1371650.8 385528.7 473785.2 485323.9 543474.4 345636.3 379175.8 398114.1 0 486538.2 342835.8 479103.1 399195.5 489730.5 455599.4 459455.1 0 1698121.1 260544.1 318809 416055.1 191217.1 474242.9 418758.6 708936.5 622111.4 368566.7 262242.8 1298244.2 404965.5 431046.8 297591.6 959444.4 343740.8 329894.4 343490.9 744227.9 234881.1 493750.9 2607544.6 556688.7 563230 569864.9 380354.8 309736.5 381719 715718 440068.9 520113 486719.9 411102.1 338299 421564.4 394564.5 334835.8 490213.8 456612.1 385679.2 717334.7 262908.4 1324131.7 403141.1 338569.3 0 207783.6 0 501982 225935.3 0 236930.9 401771.6 475887.5 536694.2 415476.7 577615.9 234633.5 1179731.1 454179.6 563649.3 509804.7 1005130.1 311321 330712.2 317719.3 728549.1 843107 232920 767640 584777.6 684286.3 51461.4 402478 1030511.1 1183702.7 1531020.7 0 428711.9 250105 693376.1 744484.9 451717.5 591142.8 283584.6 130.9518_56.6 - - - - - 130.9518 56.6 4 130.9573_186.6 2806193.8 6833088.9 7759393.4 5340264.3 7560585.3 5806354.3 7437115.7 6791814.4 7331292.4 7054420.9 6936907.9 7072875.9 7771346.1 7509428.6 7840573.8 7421077.2 7997821.6 7500441.6 7279691.9 7445268.4 7493026.4 7514795.1 7676292.3 7826412.6 7403142.7 5201239.6 6656590.8 7339690.3 8008587.1 5805530.8 7855501.1 7470901.8 6941571.9 7630186.7 5792494.1 7014095 7512108.6 7672579.2 6992510.7 11311319.7 9218676.6 12561949.2 12813257.9 9808188.3 11175221.7 12172619.7 11941241.4 11167575.1 10594130.1 7997088.1 9709510.8 6678233 6407899.6 6234749.7 8260056.3 8644586.3 8087389.4 8342370.3 6889624.4 4983870.3 8623260.8 9104113.3 8001268.9 4232109 8093540.5 9777466 7698130.4 5650543.8 3857323.3 9714034.2 5524204.2 8460911.2 8249754.4 10400188 7135515.9 4123770.7 10182991.4 10888911.7 10055269.8 11248566.5 8762767.5 10843827.2 10548662 5750395.5 8770400.6 8911554.3 8355330.2 9401524.8 9990105.3 10353129.4 9282332.5 7889456.8 8598163.6 9281805.1 9782840.2 8253044.9 6556265.1 5930226.9 5936300.9 6230020.1 4738739.8 6756441.7 4687266.5 9601680.9 9330145 9433254 7799485.1 8904859 9913412 6941992.8 9201820.6 6393190.4 7554687.2 6514997.6 8869045.5 8437822.2 9033591.9 8690209.3 9319778.7 9430974 8927696.4 9285618.4 9122275.6 6937726.6 7951276.9 7147175.9 7170131.9 7915587.3 8996998.1 9007049 9440006.5 6822753.3 9272176.5 8660547.4 7819182.9 8912987.8 9950213.8 0 7449172.4 10881418.6 9484753.7 9514429.5 9317205.6 9024602.3 8304471 5379874.2 8297815.6 8304966.7 8315222.1 4169459 5424666.4 2987592.2 7461461.4 6518312.5 8179303.5 8272913.7 8581735 8424705.4 9047595.7 7056626.5 8169847.2 7387880.7 8937982.8 11224818.6 8722546.6 5952200.5 9930465.5 9877858.1 7394434.1 7570519.9 10131107.5 9443861.1 9919684.6 5450870 5405876.9 7309256.9 6046934.2 9497181.6 9270208.9 9175170 9644354 9690043.2 10157654.4 9689903 9767338.4 5232726.1 9265826.7 9653813.3 10346746.3 10127071.6 5675016.9 10660585.7 6694097 10787612 10544272.3 7492303.4 5584761.9 4625696.9 6353249.3 7148063.5 7297644.2 7312781.9 7693495 9951006.7 7116758.2 7672335.9 5526378.2 4306528.2 9046133.1 4135440.4 11308237.5 11541875.8 9078307.7 4247025.2 9152252.1 4385879.2 9901328.5 11083457.7 6504634.6 9084137.8 11043405.7 7108223.1 9146126.3 8915243.4 6657354.1 10327718.7 8296187.6 6306266.6 7627695.3 10696027.7 7390903 11139940.5 10494778.7 6550111.6 4871958.6 6447309.4 11134755 10609402.5 10928886.9 6243077.6 6527819 10564081.1 5930680.7 9067161.5 8788052.2 8554452 10454643.4 130.9573_186.6 - - - - - 130.9573 186.6 4 130.9574_25.5 45723720.8 5393168 4991303.4 3461940.2 16891806.3 18484037.7 18595718.6 17796931.3 18600334.7 17944330.1 18353487.3 16271406.5 17592395.6 17250531.9 18831751.7 18667149.8 17610809.1 11042407.8 18910604 14605685.2 18201127.4 17462985.6 18205405.7 18154458.7 19024172.7 3441915.8 2019294.6 6237955.5 17351506.9 19970299.5 18483893.7 19003473.9 19562906.2 17765461.2 10195417.2 18204614 18851060.3 18724071 12917301.3 25810963.8 26358776.8 25543515.3 26669995.7 15391804.3 23169723.9 23848559.4 23799665 15499731.4 2359637.8 3071728.1 5736443.9 188227.9 0 0 21058917 21898189.8 19817608.9 19589765 18641420.6 19255125.7 19624902.1 21834235.7 20178537.2 12256573.3 18379935.6 15660858.1 12541746.1 20324962 19212620.2 20248525.6 22622846.6 20808360.5 19696633.1 21184765.5 0 4903998.8 22511336.8 12016673.9 22601347.2 23118627.3 20891989.8 15449422.2 23212159.8 20993251.9 21292792.5 21448987.3 22050112.6 21682029.4 22520029.5 23196441.6 12161515.7 21241807.5 24344078.2 21188956.8 21846685.5 20193075.2 22397069.2 2612304.7 7746168.6 0 5466312.8 4998321.3 4139926.5 22440698.6 22036298.7 21210088.4 22234319.7 22185229.3 22223145.7 22608080.9 21433888.2 14012092.7 22172368.7 23005600 22589636.1 20832456.9 22347162 14229201.5 21659160.9 23009339.5 21513208.8 22719492.6 22941842.2 7607650.5 23078536 22790643 9043563.8 21806942 14559326.9 21579048 22184990.8 22727561.4 22998389 16063510.9 16691864 0 22526153.7 2636105.8 22598865.8 22028567.5 15186871.4 23250022.7 23047141.6 9006701.4 23830096.5 465362.4 1811993.5 7898467.5 7140594.4 9475010.9 11529218.3 11854540.2 11267938 17461712 5543306.5 25809867 25579566 23800369.4 18862624.4 18064027.7 25166198.2 18282775.3 18750468.2 19971459.3 4995605.6 5317727.6 26268029.6 25698730.7 4974948.9 4930847.1 25667065.9 5150370.1 19246401.9 11486738.8 10623865.5 19471840.5 27162525.1 12166156.4 19995639.8 26551172 27949417.6 18881917.7 19190443.8 26985951.5 18751261.5 6512403.8 5033579 5231569 12326030.5 27592893.8 27454362.7 19925753.2 14474152.5 12542215.4 28283907.1 22746079.7 7444671.2 6962520.4 10160372.9 19198751.1 20021735.9 21236330.6 28769000 11034773 11111212.4 25857191.5 10492100.2 11802182.3 12206234.2 12587377.1 11970608.5 13824539.3 20121305.3 12250991.6 10883452.8 11828827.7 12545128.8 11924033.9 16665225.7 11899162.4 29320664.7 11812100.4 13970973.5 14270660.2 28886601 11670477.4 12248019.2 13049662.4 11483321 14725023 11656384 48169153.9 12169475.9 11026317.9 12151916.2 11572867.2 11568992.5 12916144.3 11560246.7 28444971.4 11582579.4 19024913.3 27484753 13788376.3 14388706.1 15608327 28716401.3 130.9574_25.5 - - - - - 130.9574 25.5 4 131.035_293.3 1576959.1 463262.5 960687.7 782908.6 915050.2 1558850 851680.5 634236.3 1544281.8 669467.6 2416098.8 657262.9 914870.2 635088.8 1040802.7 1466438.5 944712.4 1148943.6 1591583.8 1323203.8 1519008.9 1743260.8 946528.7 2386347.7 1667839.3 1747526 1416517.9 2921098.7 1778373.1 1412670 2315155.7 1294625.5 1999714.3 2151630.8 1480347 898048.7 1687663.7 971521.1 1230654.4 1970817.4 1153089.9 1925223.8 2229289.9 1335436.8 1795397.7 1267808.2 1523912.5 1325230.8 2660886.7 3042006.5 2038075.5 1483522.5 2256975.2 926173.9 1286836.4 1087273.1 1410109.3 1775653.1 2924995.4 959249.4 777970.7 2250020.1 1001362.9 1019620.9 1824506.9 2035196.8 654613.4 2163374.9 3021507.4 2381439.5 1058504.2 1186494.9 930484.1 1021572.6 1628868.6 1838932.7 708527.5 961012.8 1549184.9 1067184.2 3066491.4 925068.8 1347158.9 1328355 1317070.9 391331.1 1440921.8 707938.9 1063556.7 1768915.2 1107297.4 1864814.8 851497.7 2331784.1 1274838.4 2499384.8 2290977.6 1644708.5 1657543.4 1229751.2 2027026.8 2228994.7 1177812.2 1820430.8 2106576.4 1216252 1513513.2 858583.7 1535937.9 961082.8 834520.8 2130446.6 1678896.9 1038448.3 1219494.2 895258 1096136.4 2521492.7 1840553.3 2387058.8 895898.6 945452.7 784009.8 1082843.8 976537.7 1329608.5 1993908.5 986777.5 1098106.2 1317484.6 809259.7 1801324.1 1106646.1 1539253.2 1210064.4 897212 2531966.9 3713578 2557404.4 2075507.2 981561.8 2046099.3 835252.4 637655 1208462.9 2209635.7 1327685.2 1625050.6 1079000.1 1600778 2666159.2 1344958 1277422.4 1221956.3 2404455.1 1073480.7 1018451.7 1004483.9 1262024.5 1129443.6 1206131.1 1224048.4 1021179.8 891465.3 1092825.7 2968758.2 850133.8 1969953.2 990999.3 772651.8 1687299.9 1146675.6 2130748.6 1416659.4 1016265.3 1289898.5 1272183.2 1243879.4 1908170.3 1332233.5 1042381.8 1277119.4 1491347.2 2074889.3 1722877.2 1075968.3 2831479.8 1622733.4 660043.1 2408877.3 1369597.7 1246235.5 653599.8 2530857 1886197.9 1324928 1260545.6 4236731.3 1338542.9 1943715.5 1217915.6 801147.5 2715706.1 1630802.8 1188002.9 1961743.8 1314144.2 1216525.9 1142153.7 2514556.2 861678.7 1815688.3 2381618.9 775294.2 1559550.6 533841.5 1825820.8 2555808.1 910080.5 1350674.1 2092109.6 2206768 1796061.5 1214008 1852520.5 1826150.7 963583.7 1350445.4 1758442.7 1053796.4 852025.5 1100978.8 1209195.7 1083830.4 3982497.6 788835.5 952505 1680102.3 2228773.9 1079419.5 935312.1 993354.9 851342.1 2881735.7 1416943.3 860066 1946493.2 131.035_293.3 C00489;C00900;C02674;C03589;C04106;C04181;C06010;C11838 Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid;2-Acetolactate;Deoxyribonolactone;2-Deoxyribonolactone;4-Hydroxy-2-oxopentanoate;4-Hydroxy-2-oxovalerate;2-(Hydroxymethyl)-4-oxobutanoate;alpha-Hydroxymethyl succinate semialdehyde;2-Hydroxymethyl succinate semialdehyde;3-Hydroxy-3-methyl-2-oxobutanoic acid;3-Hydroxy-3-methyl-2-oxobutanoate;2-Oxo-3-hydroxyisovalerate;(S)-2-Acetolactate;(S)-2-Hydroxy-2-methyl-3-oxobutanoate;(2S)-2-Hydroxy-2-methyl-3-oxobutanoate;(S)-45-Dihydroxypentane-23-dione;(4S)-45-Dihydroxy-23-pentanedione M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=NMDWGEGFJUBKLB-UHFFFAOYSA-N;InChIKey=CUOKHACJLGPRHD-BXXZVTAOSA-N;NA;NA;NA;InChIKey=NMDWGEGFJUBKLB-YFKPBYRVSA-N;NA 131.035 293.3 3;3;3;3;3;3;3;3 131.0446_130.9 458140.7 978968.6 879802.7 784943.4 262216.3 0 667854.2 549541.7 0 0 0 264179.9 212996.5 224766 251316.2 229244.5 261475.8 298573.8 0 276434.5 279955.2 378403.9 0 244170.9 323225.9 348745.4 293036.4 321831.5 301664.6 422504.6 380385.4 406522.1 357848.6 322075.6 276544.1 314152.6 393556.3 323090.1 329314.9 322574.1 339243.3 626518.1 398939.2 386633.5 443437 402886.7 303893.7 435893.5 286133.2 436155.5 346396.6 395859.7 355415.9 280112.3 237168.7 368757.5 225379.3 189931.8 115236.6 328839.9 243880 374199 279791.7 599461.8 439688.8 252234.4 281817.1 365057 783128.4 565564.4 470910 314808.8 441998.7 501895.7 189354.2 113626.4 451192.5 540396.8 415761.8 637814 324126.8 643592.2 555940.2 425557.1 193818.1 207917.4 805675.4 469443.3 385538.7 526544.6 683590 251404.1 347833.1 319639.5 535945.2 473785.5 200846.4 325205.5 391950.3 310451.4 451252.9 403351.2 142393.1 342084.7 192381.6 717477.5 302792 284724.3 156202.5 372140.1 385114.7 536791 399694.8 413475.5 532710.5 657938.3 505221.8 532241.8 291321.6 347695.1 609534.2 202349.8 598377 225381.1 259091 566308.5 147153.3 581062.2 246499.8 260801.9 309898.6 338622.3 217258.6 252145.8 339730 338670.5 527647 405200.9 511714.2 742458.5 304866.8 321289.8 788867.3 527605 470099.9 618089.1 406501 204630.5 176675.5 441041.7 235109.6 219934.7 596164.9 524642.7 333237.7 513542.5 691050.8 490999 233844.9 472306.7 208503.1 20523.2 212451.6 402293.1 518895.8 383417.9 278695.9 300135.3 609818.7 330627.8 382639.9 256058.8 428538.5 222590.9 460306.9 279080 447672.8 355953.8 390130.5 446389.1 487447 245773.7 711219.8 280664.6 324885.5 366579.5 69157.9 574504.3 588839.7 307878.7 902873.1 483627.7 447293.3 679522.2 479385.6 387334.8 429161.3 223764.2 370830.2 258738.5 286466.5 101302.5 272897.6 514150.1 174601.7 148026.6 729834.7 667031.7 394207.1 384433.9 281861.1 259988.6 611088.3 362919.8 618844.1 310628.4 241619 441042.1 511842.5 640053.5 382813.1 510883.5 412474.9 158882.9 498262 419312.5 718663.4 451642 547481.1 328540.3 592375.2 453573.2 354642.6 339031.2 345012 415587.6 385192.4 322826.1 388610 455042.2 264318.2 215530.3 374540.8 127763.3 249612 430520.3 871459.4 131.0446_130.9 - - - - - 131.0446 130.9 4 131.06_32.8 1899222.3 1791012.1 6375785.4 5795717.5 2315749.9 1480967.8 1417177.7 1698476.7 1649781 1687931.5 3683016 1660994.2 1870864 1325237.8 1585509.1 1332649.3 1925953.5 1971901.3 1527338.1 2619267.5 1673136.3 1810588.5 1365002.2 2691170.2 1810803.9 4606811.9 4107756.4 1348849.6 4682662.2 1250164.1 1316067.6 2081753.2 2023042.1 1488845.4 1379591.9 1714128.5 1359993.3 2405440.5 2014746.9 1640064.4 1578755.1 1375241.7 1342220.4 1534539.4 1564663.1 1363728.4 2711447.8 1884749.6 2857421.7 2185937.3 2526021.9 7636374.5 3629608.7 2732191.2 1513462.6 1508277.7 2298735.6 1141666 1848053.2 1382019.9 2255226.6 2385070.4 2530960.7 1977170.8 1859226.6 1388793.5 1941419.5 2466426.5 3010002 1812439.5 865063.1 817208.6 2179473.4 1696350.4 2476058.1 2059444.4 1953702.9 1016526.4 1646743.7 3025587 2728256.9 2884260 2052404 1657780.8 1091694.7 1741865.2 783475.1 1502492.5 1465753.2 1331506.3 2999388 1457399.9 1216035.5 3088431.8 1542801.8 2616614.5 1431166.7 2763386 2644782.2 3226412.4 4422589.8 270172.9 3098524.3 3351712.6 4119175.1 2606261.1 2190137.5 2213369.4 2353604.2 2689675.6 2280555.1 1602370.6 1373051.7 1527837.2 3558598.6 2779328.8 2021179.2 1606644.5 1795400.1 950912.5 1517259.9 2956147 1195108.6 4132982.1 1459600.4 974316.3 1904759.2 946567.4 2697942.7 1288882.8 1862639.9 2423889.1 1916820.2 2315354.4 2130127.9 1565086.9 2256430.4 1337360.6 2059585.1 3926706.7 1252624.2 1485302.9 1209413 840530.4 1692491.4 2489989.2 3137118.7 2713941.6 1943746.9 4913039.8 3255471 1746245 2755411.6 2739320.6 1199387.3 2043397.8 825642.3 1232437.1 1200108.5 1192084.7 1980858.6 3688934.7 812026.1 1039706.6 2058467.4 2145500 623098.4 1397711.2 1428462 1645107.5 1376239.1 1503395.3 1898186.3 3281329.8 3783177.3 1041382.4 1238342.9 1768200.5 2809230.8 1017295.2 1286153 2033691.3 2044402.2 1226914 2951587.9 2145824.6 2601997.8 2299119.2 2300606.5 1760194.7 2318896.4 1318783.4 2614511.6 2094046 2295390.6 1911393.7 4832907.5 1935894.4 4978709.4 2627800.7 2852095 4363873.1 999509.4 3528146.4 2635235.6 2237146.3 1756268.7 1762494.3 1643220.9 1072118.3 2701919.7 1817644.8 2204395.5 2275902.9 1536112 1431724.3 2051675.5 1309191.9 2090015.6 1516441.8 598993.2 1636943.8 2271737.3 1548435 1760544.2 2557493.8 1851896.9 2188657.4 1163299.3 1576302.3 2095210.8 1246550.6 1804453 2115461.8 2076311.1 859069.8 2899871.9 2338944.2 5412611.1 607232.1 1807041.6 1372974.4 1023992.1 3802949.6 2257110.3 5944888 1385246.1 131.06_32.8 C17512;C19680 N-Methylanthranilamide;N-Methyl-2-aminobenzamide;NN-Dimethyl-4-nitrosoaniline;Accelerine M-H2O-H;M-H2O-H Multiple InChIKey=PXBFMLJZNCDSMP-UHFFFAOYSA-N;NA 131.06 32.8 4;4 131.0707_37.2 13048872.7 15487555.6 11335203.4 11819308.5 13018922.3 17189129 15408682.5 16554467.6 18271681.3 40549336 17659547.6 13920170.3 15138425.4 18802096.8 14085472.6 13444722.4 19342236.8 16669596.4 26849285.5 14318886.3 21132048.7 20338077.8 13918107.9 13446259.6 11201756.2 12111317.1 11794432 26697270.2 20455036.8 17018196 22542563.9 18250580 13129156.1 19710483.5 20893959.1 13840335 14769673.5 11314324.9 16016760.6 16214530.6 12232169.9 13744948.9 14068839.4 12797710.4 36529290.7 18518641.4 14283527.7 13852189.4 11596041.8 11650081.6 15324979.1 18443091 13115048 12789229.5 21638545.5 10688390.6 16978607.2 20679557.7 15632263.5 18559217.1 21400565.7 34206400.8 12552541.5 20191531.4 22967554.3 20492027.3 12691469.3 14529763.5 15454688.7 19484251.8 26398605.5 13041847.2 21301565.2 13495754.4 12096246.5 12629210.6 10576766.5 22834380.8 14988246.9 15601767.5 32747704.6 16738036 22350715.6 10876639.3 17621279 12543108 16603959.7 15385848.6 18722943.5 12111462.2 12886292.3 24999511.7 9203561.9 10874213.6 11773186.9 13956470.9 15047300.9 8407361.6 9694906.3 16198839.4 15989465.2 9619520.9 9308128.5 12863637.5 16256952.2 15459682.2 28812655.7 17644763.4 11171998.8 26196968.6 21520447 21417204.7 23220350.1 18202192.7 15537084.8 20423567.3 14723578.6 13968462.9 18901632.1 9458326.5 15705368.5 17599674 17767282.6 8953885.7 17456267.5 14557261 21508230.7 14915251.3 10870175.1 20407214 14841376.5 18752039.4 18357607.6 23762473.9 14035086.6 17970934.8 23143507.7 8296201.2 9719938 10805542.4 20003150.8 24747750.3 15427016.5 12356083.3 21911860.7 19790791 19534948.7 19654439.9 22962965.6 14559441 12746181.1 7728392.1 15804811.6 15427051.4 18282208.6 12649346.1 8208905.4 17444415.4 15983276.9 11106431.8 18655467.5 20795711.3 12727224.8 13320420.1 26079912.5 22830816.1 13267894.4 10698587 12676268.7 8369105 12612177.4 20756486.7 17023149.3 12690540.6 9364171.5 34859353.8 14435949.3 12903957.9 29134823.4 14552417.1 12778224 19122638.3 12499039.8 31646080 18516654.3 18566773.5 20209054.5 17451847.4 26146377.6 13814350.5 17729964.4 15252830.6 16780931.9 20193547.7 20156767.5 14426812.5 19627924.2 13059595.8 15365206.9 19233623.6 9960581 10544112.1 17183487 18740384.3 24422802.2 19753655.7 19994287.3 13418981 23342705.2 16033137.9 12344895 12220335.9 19639934.9 15290679.3 12701629.9 13110314.9 22503713.5 29209287.5 10940803.6 26577664.5 16647272.9 20485686.7 12192756.5 10719172.5 20219027.9 26381868.2 25979828 15110722.7 14344255 17153370 29524088.5 16818899.3 11523180 11720941.4 9541940.2 11740717.1 14387342.2 22168600.3 16710290.9 12741299.2 11164468.8 15120628.9 15306093.5 9004711.3 9848399.1 17983961.9 14254806.4 131.0707_37.2 C03264;C03499;C06103;C07834;C13773 D-2-Hydroxyisocaproate;Ethyl (R)-3-hydroxybutanoate;6-Hydroxyhexanoic acid;6-Hydroxyhexanoate;Paraldehyde;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N;NA;InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N;InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N;NA 131.0707 37.2 3;3;3;3;3 131.0713_289.2 3452610.9 2476903 4301302.8 3929753.2 5705829.3 2719552.4 2661256.5 2366310.9 4271743.5 4725664.5 5326123 2706449.5 5154802.6 2678335.4 2917425.4 2636079.5 2324008.3 3577866 3495223.1 3338574.3 3991712.1 4020951.3 2428645.8 5216491.2 4219769.2 4695719.9 2558695.4 3576617.2 2399887.1 3803586 3332801 2116959.2 5269887.2 4944708.1 3650684.2 4521387.2 4824703.7 2588536.4 2539392.6 5079814.7 2217738.4 1075531 2777430.4 4511013.1 5180913.8 1352855.4 4671010 2762995.8 2219391.3 2219130.3 4141486.3 3199494.1 4266950.6 3968931 2143048 3294946 4243595.1 3703963.1 4782486.3 3320997.1 2931426.7 5967200.8 2466441.4 2763780.4 3299645.6 2105475.2 3288769.2 2833748 4302361.8 5466922.6 2935599.6 5842443.8 3516591.3 3215156.7 4262881.7 5770133.1 3095925.4 3002495 5382994.2 4217608.7 4908747 3023953.6 2397399.6 2917005.9 1422751.1 3174836.9 4254629.5 3359099.9 2543131.9 4018816.5 2294373.6 2248121.3 1964406.1 1488263.4 2347059.7 5846349.2 3716682.2 2725982.4 2647329.2 3092343.5 2965475.1 6484570.9 2913366.5 2986513.1 4756930 3799254.3 1857485.7 4496117.6 5097096.4 1979066.6 2344539.7 2822377.1 4313291.5 3227166.3 2812161.5 3179976.2 4319724.6 2336956.9 4542515 4246317.6 1846824.3 3111123.2 5532778 1597259.6 5095850.3 3448417.1 4387345.5 3633758.9 3352313.8 1960765.5 2346150.1 4338383.4 3885580.4 5437837 2353286.4 2150335.1 3115871 4540621.1 3641044.7 2267475.9 3084940.1 3299986.3 3292277.9 2989828.7 3029062.8 2271656 2301481.9 2957291.5 2997308.9 3413960.1 4559255.3 2529594 3351067.7 3583817.8 3644456.6 3427224.6 838116.1 3104685 2952261 4214119.3 3241848 2551595.5 3195569.6 5300539.2 2420450.6 3810363 3485618.9 3535791.4 2136474.7 2243230.4 4935838.6 3025212.4 2239878.5 2214751.9 3294419 2920598.3 3524082.4 3232524.2 5859429.3 3845825.3 2413072.8 3140449.4 2718831.5 4882928.6 6137138.5 3647030.3 3204567 3049851.7 3190926 4777284.5 3055994 2752047.7 2463880.5 3109235.3 7110393.7 2804662.5 2621711.8 4890841.8 2995066.4 2823304.9 5275735.9 5103397.7 2268884.9 2978598.1 3277315.4 2943295.2 4263072.8 3275165.3 3277969.6 3559713 3178439.2 3313058.4 3490909 3212072.8 3344075.4 1863415.4 4714828.5 2936691.3 3428271.6 2351201.8 5229021.5 3888622.2 3198261.2 3028317.3 5796953.1 1870724.4 3314707.5 3372889.1 5230464.4 4670793.3 5257860.6 1332517.8 3321354.3 2489070.1 3172849.5 1300318.7 2742152.2 5795951.2 3345045.7 4953291.9 2912744.6 2337059.6 3296200.6 2471383 3211889.3 3134145.5 3120267.4 131.0713_289.2 C03264;C03499;C06103;C07834;C13773 D-2-Hydroxyisocaproate;Ethyl (R)-3-hydroxybutanoate;6-Hydroxyhexanoic acid;6-Hydroxyhexanoate;Paraldehyde;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N;NA;InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N;InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N;NA 131.0713 289.2 3;3;3;3;3 131.0827_126.8 2696181.8 6391041.6 3185594.4 1469701.2 4683637.6 0 3627449.1 2004280.4 2664443.1 1178371.3 1223846.1 3624343.8 2560594.7 2080965.4 1813384.6 1390877.8 2726518.2 5702842 2613174.8 2907249 1739304.9 2025622.9 1608515.8 2178465 3018918 3221062.6 2486357.8 9977438.5 0 2221245.3 3258183.2 3157019.4 2065186.4 1665179.8 2178430.1 1525677.9 1938991.6 2085224 1953132.1 2678369.3 965227.6 1789525.9 1271582.5 2735768.8 758111.4 4650918.7 3735821.2 3336178 2724919.5 2625423.7 6731886.7 7491702.7 4062535.2 3674089.5 1449959.3 1195315.7 977978.6 3932390.4 1438156.4 2687572.3 6046685.9 3431420.1 2680322.1 1241953.3 2617372.8 1626263.8 2501365 4148734.5 3234825 3542740.1 4704727.3 2184594.1 4142322.9 3017898.7 2777364.4 3067439.2 2253222.4 6383971.7 0 5495638.9 4471197.3 6749613.8 1724748 1109320.4 1970812.2 2961074.6 2941940.1 409992.1 2405279.2 1409169.4 2947305.3 2580412.9 5439953 3034800.3 1605391.5 3037199.8 4330131.8 1141458.9 1388449.5 2835973 5263124.1 1622923.1 769466.1 3653226.7 5875768.8 4678623.7 4635364.7 4325507.9 3478997.2 5376168.6 2897832.6 4095501.9 3305405 4043061.3 4715642.2 6833377.4 2844490.5 1861490.6 2609392.3 2458340 2652190.3 3077669.8 1731028.2 508788.1 1185446.9 4354395.7 2390582.7 2772634.5 2642417.4 4119561.3 2467835.4 4084732.4 1836172.8 3495014 1392761.3 3262495.2 2713029.7 0 3108606.4 1003119.5 1846060.3 5860395.1 2828896.8 1201793.1 1821191.2 4566127.6 677769.3 393330.4 2423573.9 3734947.1 1796928.8 471816 3310675.5 3012485 2868748.8 439642.1 2427151 3533459.8 2667933.6 3514394.5 3074835.1 5667478 1914349.5 2156283.6 1405221.6 2056109.8 2991593.3 3056342.3 1812015.6 3330396.2 2673154.2 2923991.6 3535158.1 1999103.8 1248484.6 1142770.4 4316917 5803597.6 2664527.6 5945316 0 1795379.8 2924386.1 2430030.1 5829145.1 2667529 2913446.4 4130359.4 3789996.7 1376017.4 2723187.9 0 2146365 5279689.5 0 260151.7 1270326.1 710501.8 3070280 5627365.3 1477168.3 1433696.4 0 1315528.9 2488890.5 2837665.6 0 0 3424532.3 1791934.7 6168549.4 4067515.5 0 4694596 0 0 4352185 2839900.4 0 4114421.3 5647803.4 0 1650462.4 1493536.7 1693340.9 0 3849718.7 0 1933789.9 0 2354205.2 5572286.2 2087190.9 1531098.8 682265.1 1842130.5 0 4192244.8 1048746.5 0 0 1847158.2 0 1128985.9 1311624.2 1991162.2 0 131.0827_126.8 C00077;C00515;C01602;C03943 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate;D-Ornithine;Ornithine;25-Diaminovaleric acid;25-Diaminopentanoic acid;25-Diaminopentanoate;(2R4S)-24-Diaminopentanoate;D-threo-24-Diaminopentanoate;24-Diaminopentanoate M-H;M-H;M-H;M-H Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-SCSAIBSYSA-N;InChIKey=AHLPHDHHMVZTML-UHFFFAOYNA-N;NA 131.0827 126.8 3;3;3;3 131.0866_52.6 80391.7 309117.5 1119903 125822.9 0 91149.3 313904 0 538745.4 549033.9 28924.9 277478.1 188981.7 656457.3 535764.7 0 0 0 72373.8 0 131420.3 43124.4 23159.4 35177.7 38556.8 110584.6 1011187.7 66545 866362.7 543059.6 4525.8 2614.3 31342.3 153654.7 140409.9 83823.4 1306.9 13450.1 41327.5 451409 0 18774.3 78528.6 0 66880.2 505331.7 0 48601.8 40841.9 96159 311778 1444037.2 0 1803543.9 55447.4 296614.6 183517.6 182135.5 258953.3 102295.8 159262.4 101315.1 79111.2 78937.2 171237.7 140643.2 0 76424.4 73336.4 183890.3 389639.9 201878.8 93013.7 606832.8 0 86032.4 188310.3 126126.7 79782.4 87145.2 158091.9 110958.1 86490.4 82251 220669.6 0 188978.8 89942.3 290936.4 92406.5 79608.5 133390.3 155325.5 95271.3 94336.6 264311.3 180512.5 458095 173806.5 65862.5 503322.4 67215.1 56242.1 57376.8 337105.3 195446.2 99429.4 87913.3 41143.9 36829.1 40502 161457.7 0 91945.8 511084.3 398617.5 59345.8 0 0 44674 0 155988.8 0 99302.3 42591 1445897.1 199798.4 313444.6 146941.8 11708.1 262539.2 35468.2 176762.3 310783.8 230239.8 173698.8 1479416.2 0 42709 160843.3 37837.3 490555.1 0 0 223132.4 29409.6 329698.9 81235.2 59382.3 87829.7 135412.2 100174.7 0 0 160081.5 7744.3 144928.5 136914.4 34801.2 68335.9 54174.5 38312.5 1467254.4 87666.2 79444.2 288449.6 68222.3 0 92153.7 132472.2 85377.6 80000.3 0 103063.7 537984.7 229796.5 341462.5 0 102679.5 0 124169.7 111938.8 0 298170.3 0 72281.7 140073.7 76951.6 343985.8 408341.6 0 1348004 0 0 361508.4 32455.7 225820.9 162417.9 104416.2 0 351143.6 58873.5 0 24013 48865.4 0 30423.4 6403.9 413484.8 473474.9 13426.3 986597.7 0 387610.9 468546.8 175437.4 470640.7 0 96576.6 69386.7 298415.8 96726.2 36440 6497.9 97996.6 0 0 838241.9 216817.7 0 0 0 62454.1 0 0 0 15163.8 0 0 160196.4 170369.5 609830.8 0 455364.9 45671.1 1042962.8 24021.3 131.0866_52.6 C14114;C14411 Tetralin;1234-Tetrahydronaphthalene;Dicyclopentadiene M-H;M-H Multiple NA;NA 131.0866 52.6 3;3 131.0907_145.8 299187.3 514241.9 283737 340320.7 485554.4 325147.4 485123.1 247932.7 485878.4 549395.8 438012.2 306201.5 327199.1 365141.5 492748.6 221319.4 450557.2 392286.4 862371.6 411317.2 371530.3 575023.3 168395.9 406610 461284.1 408116.3 419393.8 385098.5 545746.7 453128.6 619096.4 369207.8 496947.9 301937.5 384885 297521.9 278293 516983.8 372228.8 520863.4 206467.8 461779.3 250711.3 440072.1 796249.6 377762.7 484177.1 338430.8 349576.8 364214.9 293107.5 374292.2 298310.1 433109.3 541395.1 176153.7 496126.1 334846 409141.5 594033 430146.2 481026.9 420341.3 249093.3 662616.6 502712.5 357582.2 510404.4 547820.9 422549.7 688691.3 552646 217310.1 388820.6 410036.9 318292.4 206688.4 502399 269754.3 191845.8 594726.4 388857.3 389502.3 505231.4 334367 558084.5 351337.8 423953.6 701675.5 146317.1 368440.3 287729.9 412033.3 386739.4 200187.4 312445 557906.1 466271.7 533540.6 374964.3 534155.7 530066.1 414485.4 445864 337675.9 263026.3 369048.6 543762 167307.5 506362.7 518155.6 461052.3 758383.6 445554.9 374506.1 218353.8 146826.8 417073.9 373799.4 421655.9 315848 417128.5 293635.1 352976.7 466676.3 447384.8 501777.8 330050.8 461161.6 378197.1 508203.3 596542.3 636707.5 449502.2 262940 463612.3 523855.6 555866.2 263530.4 289546.8 280904.3 629658 478888.5 170361.2 248852 609097.2 457062.9 450874 404942.8 518920.6 299475.7 371303.1 381195.6 165284.8 480764.1 260697 437404.1 397579.9 457938.9 367550.6 447260.1 565689.9 719149.2 346981.2 589529.6 296361.8 427118.2 657234.5 224781.7 174930.4 419600 418390.6 402162 447079.5 608935.6 311263.6 265282.7 499973.2 515517.1 675667.3 268874.4 545283.7 430694.5 326785.7 432173.8 436156.5 285390.9 258450.8 608090.6 508490 420063.2 499431 211768.6 268878.4 466013.2 529134.4 264300.7 511661.4 345110.5 566736.8 411940.1 303476.8 420037.6 598663.6 479272.5 364116.8 420741.5 572824 185363.1 442965 396048.3 200796.5 549231.9 299173.6 584566.4 195956.4 220220.3 433097.8 632175.6 476048.4 428582.2 553544.3 272037.8 475794.7 304195.1 410443.2 561782.3 345808.7 176681.5 518120.3 332414.6 709509 585308.4 329391.1 482577.9 257452 568504 370728 198672.8 348386 443658.3 420326.1 347307.4 222224.1 399729.9 578008.3 563129.9 131.0907_145.8 - - - - - 131.0907 145.8 4 131.5911_214.5 418146 336374.3 711259.4 2060852.8 1079306.5 251193.5 702711.3 329137.6 977473 353509.7 1657122.7 291760 333481.8 366104.8 752938.5 362164.9 341662.2 321798.2 379096.7 414878.3 968213.9 3018534.2 643279.7 339351.6 351707.5 477049.2 501800.9 388255.8 390036.8 424712.5 375076.8 462134 344676.8 339355.9 432017.9 391263.3 374112.2 408023.2 447742.6 426688.1 366124.3 403669.7 327106.8 399884.9 457584.7 394777.7 430561.3 439772.9 477712 508260.2 464138.2 456841.8 478675.7 1302710.1 373771.9 722256.1 318906.4 428176.2 0 336768.1 624570.5 316306.6 584690.4 442515.9 627814.2 359853.5 599069.2 1371618.3 1201000.6 286485.6 438507.1 297102 270152.6 312205.8 1046255.5 2567532 330143.8 780716.2 559730.1 320727.8 595447.5 364471.3 658337.2 172156.8 517134.2 534502.3 407195.3 679989.6 330296.5 153434.4 544895.1 598562.5 435764.8 328971 102609.7 408969.8 353465.4 412016.9 1148972.5 495133.8 536124.2 1772435.2 231429.5 124070.5 562532 508308.7 458301.2 575058.9 559512.2 535491.5 282825.6 516229.3 93854.6 628682.5 392253.3 476962.9 460240.9 391636.2 640099.4 346401.3 1014072.9 424394.7 756309.5 752798.3 628661 998919.9 1131913.3 635961.3 401996.9 509019.2 345936.5 506746.2 700275.6 607808.3 260310.3 412788.4 622580.8 0 253552.7 625770.2 414189.6 691314.5 723539.4 729414.6 512416.2 666403.8 556001.8 678939.8 446337.6 929264.7 946388.3 1201191 277881.3 518826.3 651885 297105.1 204770.4 347643 1366659.1 647136 713307.9 693236.7 352730.5 0 874321.1 916346.9 589438.6 329213.2 89559.1 253364.8 811227.7 0 424954.4 777936.1 993641.7 696658.5 147872 656475.7 722898 490356.5 0 568351.2 192654.4 571563.8 291269.6 65738.9 945580.5 93205.4 589753.7 90674.6 716868.7 1511576.2 352758.8 418472.7 538139 247008.3 886026.8 1067395.9 683280.7 351023.7 527303 306310.3 225442.8 481699.6 213541 246831.6 133852.9 162427.6 168620.4 1550133 146267.8 127530.6 1403341.1 172992.7 184208.8 1713426.8 0 171978.3 309787.3 545531.1 817345.2 214810.5 1667499.1 452152.5 0 452796.7 613922.4 925194.2 0 1207928.4 261123.2 0 0 0 0 0 423336 975906.8 903281.3 0 317910.5 925410.4 0 174696.3 277126.5 324506.5 1539236.3 131.5911_214.5 - - - - - 131.5911 214.5 4 131.9569_35.8 324526.9 180065.1 142906.1 309126.2 310885.9 232777.6 586856.4 699957.4 0 0 337700.8 213038.5 285677.3 427171.5 375694.9 317920.2 121179.9 193627.8 175226.7 192811.2 309819.5 119003.2 155729.4 244210.6 112096.4 160994.9 131109.8 573603.6 0 92494 90906.4 680179.7 101504.4 365561.4 81888.1 150362.7 236585.5 207731.7 144625.5 153014.1 167225.8 163904.1 110658.3 149304.6 151634.1 114290.4 125887.7 97520.6 113076.7 145293.3 194312.3 215637.5 70844.8 195321.2 116316.6 209160 127690.3 180755.8 119802.4 125905.1 294416.1 848093.4 411889.1 94612.2 578153.1 418900.3 146495.1 481539 277540.1 273218.7 103157.3 99147.3 218379.5 140329 498829.9 219442.6 316587.2 146306.8 257527.4 122265.7 181642 406035 134464.1 146428.7 201968.3 174370.3 145393.1 195650.1 147930.5 105984.8 114321.1 428141.3 168156 123341.7 107344.5 153497 230788.9 207870 197654.7 163428.1 348772.6 403883.2 130920.9 403764.1 602194 151894.1 458042.8 127271.1 523458.8 161107.1 138649.2 351966.7 428673.8 109470.3 286091.8 195893.4 398722.4 125747.4 118268 141234 197125.4 110832.8 138240.9 287017.8 172450 238530.3 333228.3 122316.5 241394.8 72919.6 206193.8 244060.3 129453.4 200252.9 172160.1 137733.4 137892.1 151999.7 101912.9 158663 61512 278677.1 200277.9 131626.1 274807.2 166704.3 148583.5 202427.6 285597.1 222442.6 300737.1 51837.6 200451.2 219983.4 101389 208239 499049.1 114026 127342.2 39576.6 400305.9 391325.6 246373.3 137810.3 449620.6 372880.8 106988.7 59059 381993.2 355268.8 296124.2 263093.6 160764.2 95908.8 54667.1 156222.6 128003.3 130431 125217.3 274842.3 104695 246872.3 170295.1 327252.4 326102.4 227097.1 475308.3 203509.9 444374.8 143477 232887.7 70469.9 111938.4 719498.9 223599.3 114002.1 212018.6 97605.1 226445.6 112560.1 158701.4 14547.9 309728.9 371750.8 264200.4 68444.4 169649.8 177827.3 50384.5 469556.8 198859.2 158902.7 433969.7 293383.5 48193.2 124071.4 238379.2 166522.9 25068.4 170305.9 46436.2 206504.4 163649.3 138499.7 202729.7 151907.2 225005.5 700499.4 119017.7 364534.2 262590.6 210549.2 551121.9 408592 185655.6 36389.7 171423.2 423885.7 401014.7 353045.1 344468.9 376794.9 240818.1 229488.4 157758.9 190849.2 123899.7 131.9569_35.8 - - - - - 131.9569 35.8 4 131.9991_220.2 0 2336578.3 0 536178.7 164003.2 2564640.3 986204.2 0 0 0 333281 0 0 0 2490116.7 914918 0 372285.5 1665908.4 211220.7 0 1440161 317354 1386433.8 0 0 332821 229512.2 0 427249.3 0 2178548.9 0 0 0 0 200843.9 761213.6 837667.8 547737.6 59862.9 2365018.5 0 0 2300245.9 997925.5 839115.5 0 0 903375.3 1576328.7 475473.8 0 0 277330.3 1267144.3 389527.3 2098932.3 294383.5 349807 890871 325202.8 1153695.5 1273506.5 4563549.9 323819.7 1197295.1 317220.8 299212 335847.9 373174.5 312896.8 380285.1 633282.1 0 0 385086 281614.5 356222.5 363224.4 3479226.8 375932 377878.8 447331.5 570356.6 302185.8 276682.9 429950.3 407029.4 369266.8 419828.8 730883.9 380627.5 303626.1 393505.5 779579.4 451888.6 1466943.3 1696055.9 1125156.3 401158.4 0 2159138.2 579442.7 518330.7 447936.7 512792.3 526698.9 537366.1 560572.5 525234.7 379863.5 596653.3 572618.2 475603.1 519073.2 507999.1 422626.2 483247.1 439856 987188 361146.9 525947.3 0 504100.6 1931187.7 0 334239.8 298177.8 407305.5 462760.1 387715.5 426932.6 1192493.5 520617.8 432384.7 0 0 0 0 324369.4 360889.3 881499.5 765469.2 0 4740047.8 0 635346.3 1319308.9 512833.1 712434.2 597442.1 1940495.6 297253 0 55044.1 0 0 0 0 1284281 878043 0 0 0 0 0 0 0 0 0 3204353 148429.4 788610.5 1706075.1 211024.4 0 519852.9 0 0 0 181888.3 0 0 0 0 231581.5 0 260870.4 0 420700.8 0 0 0 0 195314 2378478.4 66594.9 155287.4 1088558.8 1672668.1 461082.4 0 0 890600.7 34364.4 0 1335804.8 1070597.8 0 0 0 0 17503.6 0 0 0 1228830.9 0 1575970.8 0 0 0 0 0 2796509.8 0 0 0 389937.6 0 0 0 0 0 0 121822.5 0 0 0 367179.4 0 0 0 0 0 0 131.9991_220.2 - - - - - 131.9991 220.2 4 132.0302_35.6 6899991.8 27239282.6 13480312.2 16299058.1 7498289 4172596.3 5084546.1 4745244.9 4117437.3 5121200.9 15081849.5 4315510.2 5093234 5860096.4 5779285.7 4047647.8 4280920.8 5901777.6 9462537.2 5237449.9 4748336.6 3975312.2 4311560.6 11750162.5 6022785.7 16618466.8 11807566.9 10983075.3 5617691.4 16301451.7 5910718.5 5041932.7 8817689.8 3961324.6 4680400 6850531.7 9525653.2 4470563.9 4118751.3 5455888.6 3607566.9 3891047 4536372.1 4314359.2 3896066 6089080.8 5112518.4 3608256.3 16501962.6 15583316.6 19969912.4 17276005.4 7466478.1 7804352.7 3507912 5564927.9 2196498.1 4756270.8 6430751.7 6741037.3 5051939 26879734.7 6654216.6 5744932.8 7673346.6 2778931.9 3923155.9 4054178.6 8360527.9 6940877 22662641.8 10921094.2 5019615.9 3146193.2 9915662.5 7912016.7 4442569.9 4061590 6334740.7 4850709.3 12185010.1 6205675.5 8293059.4 6556363.9 3526491.8 3098768.9 5727254.7 4573387.8 3945947.8 10508992.4 5966436.1 10581320.7 15651181.6 4055872.6 5023125.2 5225111.5 8739312.2 11495628.4 14442515.5 14466958.9 19032471.4 19317957.4 16750901.9 4050396.6 5729614 4040911.8 6839955.9 14040323.7 4091394.9 9098935.4 6295948.3 5136365 5304881.7 5678678 12497306.2 2765849.7 6398065.8 7304245.3 6833571.8 4020528.3 5419846.8 11409012.6 5112719.9 21543775.5 2683872.4 5199850.9 3659037.5 5442284.8 7493663 6162043.6 5764219.8 15274274.7 5482919.1 5167113.4 7852565.2 13479024.7 5151309.8 1443323.1 5778331.3 3265366.4 7297921.4 3755819.1 8259200.4 4740974.6 8452494.3 5894940.1 18081100.4 12097297.4 13086181 25606841.5 9611701.5 9374031.8 4637642.5 2910813.4 4726594.4 2907678.2 3650431 4393423.8 5615395.8 5470896.1 5812641.1 6803152.3 5271277.9 3476938.9 6162812.9 5304876.7 4589953.2 5846483.1 6329127.2 5304798 3944383.2 5315977.1 6369094.8 18522704.5 17974629.3 4737712.7 10873635.1 6904615.8 7043883.1 5802388.1 8335251.3 10062850.8 4936819.4 5142544.9 6560310 5751427.2 6390838.4 6789922.2 8597254.8 5595793.4 6761263.6 6345998.2 7568571.3 7355689.1 6174261.8 4335222.6 22611209.4 14551454 21300577.1 14703744.2 18571375.8 17401744.6 5424442.7 5451117 4226671.8 3191397.3 6330075.5 6162684.9 4876074.6 10444200.9 6931743.6 4663634.4 7713794.7 4887950.7 9775323.5 4117061.8 4887311.2 5374806.5 3859798.4 4298900.3 6644910.9 7476549.3 12959477.7 8816080.3 7454356.9 5773156.2 10377863 8608626.5 4264558.6 5819069 6315978.3 14356888.8 3047792.2 3990257.9 2355923.2 2858043.7 5397964.3 6288102.5 9781086.4 6039308.1 4600132.7 4402256 3777408.5 17561997.1 17741088.5 26886940.1 6442575.7 132.0302_35.6 C00049;C00402;C16433;C19911 L-Aspartate;L-Aspartic acid;2-Aminosuccinic acid;L-Asp;D-Aspartate;D-Aspartic acid;Aspartate;Aspartic acid;Iminodiacetate M-H;M-H;M-H;M-H Multiple InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N;InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N;NA;InChIKey=NBZBKCUXIYYUSX-UHFFFAOYSA-N 132.0302 35.6 3;3;3;3 132.0748_137.6 297898.1 267261.3 364576.3 283378.6 182308.8 239523.8 113595.9 397828.5 348660.9 389775.8 341739.3 162764.3 304950.4 309222.2 328732.8 305677.2 312319.4 255528.9 368964.3 168199.8 339456.8 176138.6 353856.6 299560.2 225850 408604 279485.6 370556 161214.4 190457.9 247399.2 192708.2 218492.3 388119.8 232070.7 397889.6 433744.5 255453.7 188862.6 303468.2 272292.1 397355.5 183967.8 476633.7 398772.6 355188.3 362377 383629.3 397074.8 240390.5 288317 370165.4 177434.9 252790 302853.5 284977.8 263789.9 125707 257599.5 236952.6 306009.5 346595.3 264054.9 275565.3 307288.3 368036.2 314713.9 427187.2 517280.2 345632.3 437049.5 380129 272414.4 297793.5 178254 311290 377727.9 301988.6 192016.7 305887.2 280753.5 308104.9 337553.2 192141.6 211563 205882.1 188448.6 375344.9 365470.6 148620.3 405958.7 492117.2 300308.2 375047.5 414188.5 280443.1 240360.3 355261.5 272792.4 120823.4 372738.1 293343.9 392972.3 384495.2 336584.4 212477.2 381395.3 409253.3 501250 259233.7 243648.2 316050.8 323467.5 131354.4 461770.3 342915.4 147201.3 258726.3 248295.9 253082.1 166935.5 266906.5 321507.2 291132.6 255932.4 174632.8 290029.2 301150.5 176789.9 336423.6 161461.1 332022.2 331651.7 379309.5 350997.6 292803.2 392863.4 237086.1 377567.9 284940 389731.9 421165.3 330369.9 296571 376713.6 267420.5 163482 466851.8 214268.3 151518.3 258482.6 180507.8 228753.3 249107.9 482090 373263.2 430171.8 319158.7 273740.1 488411.3 382384 283919.7 142368.8 287616.2 322193.9 364135.9 315672.8 434101.1 198316 161699.6 253933.1 183095.9 171794.5 201508.9 227009.2 350750.5 184414.7 254304.8 348924.7 271971.2 347454.1 315573.3 266918.1 474270.9 352651 258954.5 351621.9 307079.6 377152.9 361080.6 356193.5 324613.6 367716.1 152408.9 290653.7 308888.5 293792.7 366372.5 400462.7 277550.4 278581.1 297997.1 349727.7 223603.8 316094 270203.4 298622.1 302830.5 182832.4 431390.4 279780 236807.9 292759.2 263873.7 240218.2 162849.3 200137.3 324130.5 275652.1 298873.8 415828.9 227319.6 184158 241642.1 226022.5 272089.8 172765.7 323429.9 535311.8 333313.2 479604.5 280166.3 370068.1 269916.7 232796.5 416809.2 392465.2 278395 394805.2 368271.9 434515.1 425694.5 238788 457579 265593.5 357680 100895 132.0748_137.6 C11696;C14439 Practolol;Tributyl phosphate;TBP M-2H;M-2H Multiple InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N;NA 132.0748 137.6 4;4 132.2268_209 399857.5 2570566.6 0 0 1137604 177606.2 195269.9 198230 239200.1 1956216.9 298231.2 158935 292810 227391.7 316100.7 281342.4 168891 1438334 275297.4 0 0 222461.7 226065.6 200938.3 195003.8 693919.2 709872.5 220171.4 235500.3 756158.1 1528941 268496.9 0 114850.3 851121.9 177372.8 138745.9 152656.8 280857 181111.5 256507.5 251247.9 46914 151825.5 240072.1 312895.6 160478.2 225021.4 251964.8 93075.8 920060.3 702472.3 0 3355116.5 368506 382988.9 285813.4 293855.1 232816.9 254243.1 325580.9 324406 351189.7 300252.6 356171.1 556402.8 383052.5 226417.2 203883.1 503774.5 284089.6 964791.6 271861.4 242229.7 0 2100820.5 281559.3 248266.5 308660.4 243504.8 485225.1 228180 335017.8 221143.5 293543.6 283226.1 237840.6 360441.4 217025.3 300825.7 270486.8 370348.3 264573.3 244571.4 683109.4 270076.5 312780.5 237682.2 245048.3 213671 254322.7 507427.8 104793 259298.8 319350.6 234561.2 301002.8 502670.2 267943.8 317998.2 171622.2 299770.6 238278 272437.9 294718.7 325712.9 256261.4 222388.4 488442.3 281218.8 505074 276626.8 311935.4 634691.5 350521 496736.3 113414.3 147071.4 193615.5 244895.5 220511 398092.6 342405.9 954379.8 2475075.6 1156348.1 399920 0 1240630.7 295765.3 351562.5 991090.1 454653.8 314776.1 463003.5 414541.8 197200.5 343551.8 280083.5 224941.2 193980.2 278373.4 123805.4 91588.9 177838.6 363215.4 856215.7 278246.9 1537745.1 211240.3 215374.3 141349.7 51699 0 205555.1 56498.5 597915.2 1172431.4 1894180.4 1264426.8 0 870371.6 193131.2 146025.8 283913.4 200865.2 0 150041.6 212825.1 128166.4 652304.9 292680.9 601357.5 186706.5 211195.5 651246.2 279198.3 2331406.1 182406.5 254723.1 384086.8 1223612.8 118020.2 135557.6 187724.1 418922.9 129060.1 109646.1 155310.8 105385.4 118921.3 127842.6 141112.6 656172.5 109495.6 282575.1 382497.1 0 1281804.9 0 94885.7 376688.4 237825.3 617965.3 27406.4 2463381.4 98097 171256.3 105096.1 722565.7 597686.6 911819 121775.9 120193.7 0 180836.3 1308402.3 841267.4 0 151334.8 160769.6 253361.2 218539.1 0 0 220952.2 363754.7 240279.2 1877756.6 0 251729.9 809700.5 106702.3 362338.5 249997.7 285398.7 297263 132.2268_209 - - - - - 132.2268 209 4 132.3482_208.6 484007.2 0 0 0 812780.5 661383.5 1824343.1 621104.7 784304.2 0 0 343920.6 687318.5 989747.9 796245.4 0 1041057.3 0 1941185.9 0 0 211099.5 112468.5 1251936.1 0 0 0 113085 127537.7 0 212966.8 4052233.1 0 2202075.1 0 1943919.9 1900524.2 1061757.2 284329.2 1319456.8 538628.9 123562.7 0 755748.2 103635.8 119637.2 1071836.9 602479.6 0 0 6202366.1 0 0 0 173086.2 443937 48969.1 1271276.6 0 3157263.4 13236.9 86919 634751.8 77842 183749.6 1327411 119082.3 267283.7 1594282.4 1308396.9 537647 0 2016516.2 3956115.7 0 0 1076594.9 2004576.6 564547.8 462695.5 0 2006988.9 117265.8 971229.5 784063.9 1102210.9 877412.6 379506.6 0 396137.7 924556.4 0 684032.5 1482834.4 1653185.5 2701775.6 3267244.4 0 0 0 1355836.1 2925693.1 0 81700.8 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303403.7 323380.2 296826.6 183677.9 179806.2 288357.4 265233.4 319120.1 277409.3 299811.5 307692.3 245333.2 277155.3 255177.1 287026.1 300409 0 246177.4 221200.7 199789.8 290490 293527.2 253019.5 224062.6 245590.2 307990.6 282262.7 593525.7 155139 173951.5 190789 196580.2 312486.3 371925.9 403098.8 367747.8 334268.9 310876.2 225962.6 206174.9 0 190375.9 315284.3 390073.9 343946.3 0 0 325699.1 314352.6 372690.4 289055.3 236843.7 126609.3 179889.2 336094.6 204037.9 0 227801.6 248119.4 190284.3 288111.7 0 291017.8 335133.1 0 205187.4 371545.7 304580.9 282785.3 179407.8 348414.3 386344.3 239761 210562.2 175011.4 174125 0 132.9206_159.1 - - - - - 132.9206 159.1 4 132.9234_175.2 0 0 0 0 0 0 0 0 0 0 0 1394323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425306.9 0 398835.2 399068 0 402795.5 0 408871.1 406025.7 411482.7 410659.4 0 0 0 0 0 0 0 245038.7 326427.8 200587.3 259637.7 0 303374.9 281582.7 286126.1 165673.3 269788.3 207463.7 499813.5 366502.2 517879.7 472579.2 453116.9 362512 275623.9 564687.6 354254.7 485402.8 640872.5 723489.3 752775.4 647517.1 646941.2 679228.7 867258.4 808116.3 763351.3 578781.1 540318.5 670616.5 819670.7 616720.4 607536.6 960586.8 910559.8 883570.7 756558.7 902278.7 1070000 499473 732558.4 783979.2 539201.1 565080.5 577239.1 712396.6 517909.5 436982.8 580116.8 377856.4 408364.9 535277.5 515665.1 505003.4 577256.5 497650.4 500138.6 531200.5 348562.4 355070 418468.1 442436.5 382436.1 253452 432247.7 169142.3 749320.8 342588.7 611909.2 485371 481722.8 507595 576438.3 547719.1 665164.9 660645.4 671517.4 895299.5 671364.6 398129.7 635146.7 675416.1 547351.9 696707.4 580918.5 724535.2 841443.5 697929.8 726695.7 1377262.7 1778079.5 1145614.9 1283647.7 848605.1 339553.8 613510.2 1069843.1 736621.1 462323.6 509044.8 580592.7 425092.9 165393.4 491607.9 271087.7 667644 577478 941777.8 306042.7 554072.3 488146.4 340525.7 553414.8 295762.3 562007 578512.7 588428.5 715604.2 405405.2 495474.8 701434.5 731510.6 580053.3 525106.9 760738.1 696567.8 418880.8 209097.3 134757.6 484431 508290.5 351763.7 514465.1 714895.4 413439.8 492582.7 865502.1 358474.6 794882 1141430 893898.7 588387.3 811834.1 813597.5 453562.3 921369.2 846150.2 456979.3 538746.2 722588.7 559421.7 802000.1 570211.5 292068.4 649884.9 439088.7 628107.7 271710.4 436168.5 851494.4 523126 180252.3 770910.6 305098.7 599898.2 1200100.1 1639686.1 851616.7 602704.6 542992.8 746491.1 678434.4 440124.2 856516 484470.8 546600.9 817433.1 265748.7 631475.9 725631.5 361634 191367.1 594769.5 273418.9 248426.8 618492.2 404010.9 694125.4 392233.9 132.9234_175.2 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 132.9234 175.2 4;4;4 132.9368_35.1 928032.6 1655700.5 0 355563.3 1350798.3 3141727.3 1320634.3 783198.5 880115.5 955214.4 999244.8 1162952.7 1133880.2 816733.9 1493075.7 980526.7 2906657.4 1362014.8 848026.6 1309279.6 1390079.1 961557.6 1299707.1 2343356.1 1208047.3 1093188.2 351932.3 1133782.6 953025.5 1268381.8 1106945 941258.5 951676 920426.5 1409538.9 839663.2 2879960.8 840994 632255.9 968802.8 844766.4 754173.8 898199.9 1221761.4 1589926.2 1233526 706488.4 1595056.2 0 0 1798907.3 0 0 0 1299479.6 1965491.6 378232.9 296645.1 1490958.7 1375404.2 705844.4 1569149.7 1250685.6 610043.8 308296.7 851274.1 1350038.6 1071725.3 1026530.8 1186958.4 1607210.7 1785736.7 1334943.9 1261953.6 0 0 1234362.5 1981502.4 809068.9 1922265.3 771801.5 2876830.8 2420605.9 1735337.5 764569.9 1095521.7 1720044.5 1254002.4 1517673.1 1469409.6 1100862.1 1090911 872587.2 757383.1 1362331.4 794420.3 746570.6 0 0 0 0 2596351.1 0 2979930.8 571078.3 1467578.8 1745342.1 1405599.3 1121030.9 1761436.5 986445.6 1309709.7 1173659.6 1385932.7 900291.2 851185.7 1576730.7 735436.3 992886.5 1347191.1 861053.3 3113418.7 635256.4 0 1274006.6 1016053.8 1812999.5 634593.4 1282854.7 1110481.7 1326272.7 872955.5 1134816.4 872901.8 1458677 852868.9 1003743.5 0 1151728.8 912564 885053.8 1242895.2 1172632.3 1225805.2 859794.5 882159.8 0 0 0 728094.7 3047468.5 0 1009927.6 643708.1 879992.1 1019800.6 799546.9 815733.2 744744.3 1346134.8 1216854.2 1351503.1 1224340.5 939008.8 1112289 1880767.2 929844.8 2097167 1213042.8 1159043.3 1047177.4 812784 1741960.1 0 0 1067053.9 1947833.3 1501680 1115534.4 1297785.2 1546702.5 1316658.5 3630670.6 760171.1 640278.4 831703.3 1181915.7 750394.8 1131699.5 1397368.2 1266652.3 1053183.8 970876 1289410.9 1153612.5 1133412.9 371850.3 1020917.7 0 0 0 0 1859484.9 1669733.4 1592651.4 1464356.1 2987230.9 1476256 1810751.1 1207631.1 2057105.9 1079834.4 949276.3 1072138.5 410888.3 1682630 567277.6 1255777.5 1140578.6 1427748.6 1199661.9 1699249.3 0 0 1440395.9 1165720.6 1697801.3 1303773.2 1516465.9 1319296.7 1103450.1 1066762 511830.9 979725.1 0 746026.2 719748.7 1024694.2 511800.5 891703.5 1421782.6 639348.9 565389.8 0 0 0 509252.9 132.9368_35.1 - - - - - 132.9368 35.1 4 132.9463_23.9 2864905.1 8232593.6 13091019.5 14378562.7 1914407.8 2588022.6 948813.6 875897.7 660479.4 459774.9 581639.2 604999.3 468596.2 355770 371302.3 385498.6 361578.4 256929.5 638946.7 344236 397909.6 260479.3 335562.3 305256.3 303368.9 14487933.1 20002952.1 1857621.6 704401.7 546401.8 408409.6 302551.1 434293.1 309453.9 455818.3 262065.2 282330.9 256241.2 193090.3 274627.6 280489 186376.2 215729.8 236192.3 155568.8 194229 236230.9 186921.9 9803173.4 10085306.8 16117728.4 11510168.7 14179773.7 12815230.4 1414617.5 802109.4 226531.9 98930.8 322962.4 308079 69076.6 488964.2 519524.5 0 0 0 0 0 439145.6 0 0 0 0 0 13967102.8 15107548.1 5193629.8 920812.9 84176.5 201877.2 0 0 139539.5 0 0 0 0 0 0 0 0 0 9252.7 0 0 0 0 18755512 14152262.1 17227800 13118413.7 11659213.9 12304010.9 965952.2 484247.4 427409.4 407706.1 683890.2 350441.4 328484.4 340706.8 315448.2 300815.9 295267.8 312053.9 300182.1 327877 311794.4 309670.7 296620.4 293656.5 302158.9 276060.3 12569237.4 583970.4 353083.5 1354749.7 303512.5 330188.3 274787.3 315352.1 316168.3 309491.3 293097.9 326652.3 309505.7 301800.6 0 297963.3 290777.2 297196.8 283761.2 285645.9 286260.5 271963.8 299191.5 20127187.3 23065061.1 18633503.4 15143140.6 14731831.9 5283133.7 498220.9 398525.9 348113.6 343534.3 337459.9 284823.9 291590.7 304129.2 307130 310565.9 289765.5 293341.8 284187.5 280490.5 287745.3 288000.2 325523.1 328276.1 273381.3 296796.5 292478.5 14388464.2 8779582.6 465806.4 350267.1 416197.8 307991.9 310608.1 296067.5 287081.6 283004.4 274971.1 264910.9 258067.5 263756.5 272723.3 265243.8 307203.4 264471.6 267180.3 259636.7 260378.4 268992.4 246794.4 23025996.6 16490662.6 17961668.1 12720985.6 15984266 16456933.3 315757.8 0 0 0 0 106664.2 0 0 0 0 3715755.7 0 0 0 0 0 0 0 0 0 12889493.4 15562852.6 280109.9 0 0 0 0 0 0 1328586.7 0 0 0 0 0 0 0 0 0 0 0 15594149.9 17049504.3 14316439.7 206080.5 132.9463_23.9 - - - - - 132.9463 23.9 4 132.9539_185.2 3648794.6 1401639.1 1175330.4 1083949.7 814167.8 861693.9 1317988.2 701982 403645.2 1111010.6 951136.9 1153387.4 867047.4 1240858.7 437083.2 880906.4 912904.2 1028204.4 750929.6 1177858.4 798426.9 1216835 862447.8 1286038.4 803678 761707.4 977060.8 753970.3 898973.7 566125 1635996.5 784939.7 601656.9 818239 624048 1052741.7 342050.2 1218488.2 1154321.6 1321231.3 1565824.5 1086779.6 1369944.1 1124275 1319728.2 1227349.6 1155276.6 1106658.9 2007365.4 1827741.5 2180486.8 2731393.4 1354718.9 45347 845993.3 685110.9 1267085.9 677983.1 945863.9 1090211 1268138.3 939916.5 447412 314853.5 1103332.9 1663901.3 677515.9 783299.8 1271638.1 718155.2 539716 566845 1452407.6 1236611.5 2277536.8 1392427.2 1143970.2 1699509 1068643.9 1368832.1 793637.4 1500117.8 811054 1124932.9 809201.2 1323612.1 692759.2 1302844 1880236.3 1105352.7 1224599.9 719675.9 1029540.4 899352.3 1072981.8 887213.7 1006698.5 1182907.6 2441977 891744.6 967748.6 2559480.1 1074080 889700.5 1104385.5 1373318.8 1409420.4 1216265.7 1309449.6 1099887.3 717474.2 758443.1 1054944.1 1929781.4 731544.4 859826.6 861848.8 1033709.4 746089.5 2199028.5 1334759.9 377378.8 640042.1 2621476.7 1969982.2 1129821.1 856400.3 803691.6 876648.7 1078038.7 1208193.1 786379.9 1048295.8 727654.1 705896.2 1455685.2 910313.6 2079295.8 722242.8 1457553.8 544797.7 726180.4 681329.8 783445.1 961137.1 679809.8 1255511.6 1179858.4 1068106.1 740214.4 1736563.4 1151092.1 573970 382545.8 1835853.1 853677 1049961.2 984010.5 889317.4 879883 611847.6 530969 871609.3 1779010.8 1556872.6 1648336.8 1618805.1 879390.5 688749.5 631469.5 802916.5 1138910.8 666974.2 2107257.5 1596148.6 1318677.8 412146.9 907901 1608966.3 1619071.1 714782.4 972498.8 918727.1 932016.5 1719865.7 511473.3 678480.8 1053027.1 1837514.1 885485 938942.7 631070.5 821447 635019.7 1894720.1 920311.9 3127501.6 1543527.5 940032.4 1253654.8 1816067.9 1773239.7 705380.1 736169.4 657903.9 787412.7 1458065.3 956616.6 566315.5 726761.5 1105674.5 965635.9 749581.2 871588.7 1029260.7 900625.7 663896.6 1025177.6 764345.2 504116.7 986203.9 1006686.4 2623299.9 2602258.6 712473.6 1564376 693748.8 1423334.2 975019.9 884567.4 635348.7 935090.4 1604111.1 861905.2 832679.3 1575215.4 1030337.6 969799 1727208.6 674566.3 1707133.8 890772.9 728350 2512099.2 2392119.1 1692267 778961.7 132.9539_185.2 - - - - - 132.9539 185.2 4 133.0143_40.3 14177646.8 142535607.2 38751819.9 42510290.3 11411892.9 7630450.3 9105447 6103651.1 8621491.7 7273827.2 6652558.9 8494127.3 6240953.3 6971514.7 8763736.5 6449235.8 7997399.2 6164134.7 6900689.9 10426347 15417075.8 11330284.7 9075468.6 7399171.5 6741072.4 37167215.4 32110331.2 30284282.1 19400372.4 7999253.3 6903610.7 12325795.2 6076591.5 6248062.9 7830885.8 7702816.5 6097603.2 7399305.3 7171555 5611450.8 8976829.4 6029381.2 8489880.2 8093928.7 9106871.6 11339855.7 10215865 6840543.9 34101422.7 32673728.4 132980152.4 147024274.8 20162865.2 24058692.4 14807232 9241998.8 6637786.8 8100841.4 10292436 7822807.9 8099216.1 10400321.7 16196150.7 7894329.5 9671229.1 7056532.5 9472194.6 8667096.3 12580111.8 11899696 3932428.2 13657576.4 11351931.4 14854152.8 26238250.3 24170676.5 15572682 21777686.6 11905109.9 14708726.6 19623855.5 24505059.2 13192520.2 9808323.6 4170778.1 10270444.1 6539361 6418010.6 10383731.6 5352142.5 6339485 14268759.7 7048949.3 7680724.3 6440106.9 8898129.7 12663684.6 25168939.1 27857879.6 139948731.3 122567541.3 27643161 19308065.6 12541949.1 13496716.6 11228239.3 11471141.3 14142564.3 11061075.9 13906276 13787267.5 11596675.5 18858418.7 11701725.6 8142073.2 11497519 7597896.9 6199464.3 9880545.1 7736976.9 6884891.8 7869296.9 7921442.7 26410450.2 12676141.4 11686373.3 9181094.3 8716663.4 7017812.2 8647906 12257969 10508929 8736446 9726104.3 10674880.9 8625762.7 9176105.9 9020163.4 7430132.3 11219960.5 11707490.2 14928228 12542216.8 6225679 10803367.9 12541540 38629227.3 47132698.9 161320695.5 120296829.3 30914749.5 11452177.2 17223240.9 2439104 12468859.3 5898426.8 3889119.3 4904138.5 4419178 7367042.5 10857740.3 12702063.7 6978986.9 6533751.6 3926675.8 12459102.5 8113971.4 6946381.8 9338944.7 10839529.7 8332615.1 12944578 8542832.8 38479933.2 18039737.5 9427532.8 15907519.2 17990032.9 14309744.9 20894217.6 15079766.4 12335216.6 8212500.5 8606961.1 8576523.5 8426498 11083275.1 7297729.4 16155026.9 11104182.2 9161415.2 8529426.1 16339517.9 13133527.1 17432441 15042282.7 32593748.7 24363196.6 149005753.9 157334415.4 30729877.5 36077885.1 16843123.1 4958332.4 4355991.3 9496207.5 20284254 8029015.5 15965770 9323916.1 12577649 13920275.3 17185822.7 18454226 6909833.1 8364733.4 12479641.9 13138478.2 9010927.3 5070082.9 7206229.5 19629059.4 39685420.5 39095869.1 9569482.8 19221912 15936062.4 7854815.8 7533324.2 14431400.8 11852046.7 18931486.8 5869915.2 1801219.4 307999.7 4107346.5 10693673.1 7475739 6447485.1 2748989.5 4294518.7 7815132.7 3699076.6 20245575.7 15771655.4 101932313.7 5694896.4 133.0143_40.3 C00149;C00497;C00711;C03064 (S)-Malate;L-Malate;L-Apple acid;L-Malic acid;L-2-Hydroxybutanedioic acid;Malate;Malic acid;(R)-Malate;D-Malate;D-Malic acid;Malate;Malic acid;2-Hydroxybutanedioic acid;3-Dehydro-L-threonate M-H;M-H;M-H;M-H Multiple InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N;InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N;InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N;NA 133.0143 40.3 2;2;2;2 133.0507_146 538009.2 328170.4 324723.4 304397.7 151241.3 184828.2 112088.3 187697.2 301945.2 229798.4 407530.1 232607.8 260314.5 312124.2 292621.1 106855 271165.9 232080.8 293054.8 214818.3 184398.7 147052.4 297782.1 132178.4 156637.9 336847.6 93222.1 187344.5 209906.4 372772 132399.2 434759 262819.1 280925.1 236002.8 259241.2 314778.9 273578.2 280656 143219.9 311211.8 388649.4 383721.2 424783.9 174734.3 159747.7 556328.4 161344.9 274132.4 260025.2 291624.2 220702.4 288562.9 210961.7 179865 322464.5 126748 148147.7 559346.8 227519.7 273802.6 309375.4 261636.3 397667.7 190464.4 262685.6 303385.9 271379.5 109553 319127.9 312686.9 126602.5 439705.6 195042.2 449612.1 325708.7 245354.4 174757.6 352826.5 243722.1 179320.2 190778 320283.6 112878.4 175205.9 356874 196737.9 430922.5 208591 261982.3 207788.1 142726 95118.5 363928.7 316122.7 241199.4 138659.2 405591.7 421465.4 336274.4 236754.9 276453.3 363387.5 295805.7 281990.8 205631.8 214097 140187.1 226345.7 514300.1 186095.5 459077.2 196513 290420.9 391276.6 237680.2 163372.2 458067.2 185204 166897 240138 257198 163914.4 395373 163924 263255 108566.9 109194.3 254418.8 208467.9 250564.1 341700.7 167762.7 448987 264265.6 279152.1 389986.3 324967.9 242147.1 131492 148910.4 75115.1 339004.1 300626.6 250053.2 487630.4 192787.6 250168.1 343140.1 212490.7 252061.8 231154.5 138610.1 163044.3 263795.1 474568.1 333247.3 182944.4 190932.7 127265.2 330430 361178.9 383107.7 259065.5 362695.5 104654.4 328933 523296.9 224786 290830.9 239919.5 371818.9 174931.9 146328.7 115420.5 380784.8 281409.6 105251.6 338977.5 344911.5 126403.3 315532.2 241643.6 295624.4 435154.6 189696.7 176963.2 224226.3 429307.1 190980.2 249749.5 191259.9 290755.8 208764.6 181907 165146.5 435630.8 383722.8 205307.1 311333.4 211398.8 140596.4 302572.5 134322.1 118794.5 590708.6 207752.7 238000.4 229075.2 214753.9 183223.2 107915.7 414670.5 181934.4 261095.7 223924.4 412957.3 516010.8 179427.8 322498.1 186552.7 267046.7 236661.8 291752.3 197101.5 269133.2 241288 212203.1 347292.8 262330.1 248684.4 558661.9 233423.7 118869.2 328109.9 304095.5 192228.7 297852.7 312331.5 179989 239842.3 298986.3 310949 360710.3 207152.2 254469.1 197306.8 133.0507_146 C01801;C02783;C04039;C04272;C05649;C06257;C08347 Deoxyribose;2-Deoxy-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose;2-Deoxy-L-arabinose;23-Dihydroxy-3-methylbutanoate;23-Dihydroxy-isovalerate;23-Dihydroxy-isovaleric acid;(R)-23-Dihydroxy-3-methylbutanoate;(R)-23-Dihydroxy-isovalerate;(R)-23-Dihydroxy-isovaleric acid;(2R)-23-Dihydroxy-3-methylbutanoate;Dihydropteridine;67-Dihydropteridine;1-Deoxy-D-xylulose;2-Deoxy-alpha-D-ribopyranose M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PDWIQYODPROSQH-WISUUJSJSA-N;NA;NA;InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N;InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N;InChIKey=KZVAAIRBJJYZOW-WISUUJSJSA-N;NA 133.0507 146 3;3;3;3;3;3;3 133.0514_17.9 7274873.4 970045.5 585857.5 703593.3 283388.2 131823.5 169213.9 161298.1 1792923.9 1719607.8 1111251.4 148073.2 141435 631834.4 164567.4 152134.8 254667 250030.3 3154405.8 26970.5 1885439.6 686997 859028.4 634372.2 495529.9 1434089.3 1142563 1293151.4 1360714.9 1147244.7 283764.9 156686.1 379420.4 315644.3 167286.6 128524.5 168428.7 161858.4 113108.7 142864.3 74930.7 1153936.6 755180.5 188408.7 1755061.2 196631.8 251886.2 91384.6 3070492.9 601628.9 6183414.2 5964349 3130603.2 2474235.2 131273.6 127775.4 57751.2 59465 244538 163529.1 91643.1 143801.3 138216 36625.3 111649.4 229441.8 2413184.2 209354.2 281003.7 200796.2 136253.7 89803.6 209329.9 211783.7 2089227.2 2937043.5 251124.7 616781.4 415123.1 297445 821154.4 720399.4 642155.3 233528.8 120147.8 1288349.9 624537.3 123536.6 266565.3 65439.7 213599.9 409700.4 133538.4 132245.1 233722.5 262207.7 1955777.5 2321270.4 5409107.7 7232364.7 6716269.5 4352104.8 4110979.2 294116.8 382841.4 238208.9 286521.7 283588.2 222019.9 322347.6 565122.6 2369859.3 413341.1 243148.1 337577.2 404910.4 323150.7 379173.2 203546 153915.5 234025.1 264821.3 191945.2 3535566 277947.8 250186 727932.8 233502.5 212410.5 192817 151030.8 220892.7 459038.3 3839574.5 217482.6 218516.9 186005.4 587407.1 202192.1 416201.1 371223.2 225029.3 368656.3 281262 300832.9 397441.8 2461335.8 4596193.9 5854378.9 4998893.3 4635883.4 814234.7 962878.1 274147.6 475660 220523.2 405891.4 665282.8 292093.7 326718.5 275244.9 402061.3 243306.4 335653.1 333278.4 515802.8 266885.9 290068.5 280251 284912.8 362552.6 312056.3 174475.7 2626759.6 1027478.8 2067720.2 475919.2 308972.9 552779.4 1474596.9 708659 320025.4 183014.3 271976.6 374785.5 201600 733189.3 293849.4 733635.4 325033.4 239463.5 329439.5 301193.7 584536.5 737685.8 321226.5 8432362.9 1116448.4 3440031.9 6893443.6 3829162.6 1675880.1 349613.9 56222.5 214278.7 249376 228040.6 278604.5 223019.5 238827.7 537649.6 326619.3 1041593.1 303158.8 424749.2 1573425.1 185122.7 203136.2 331659.1 201377.8 196044.4 511739.1 4955567.8 6489319.5 414372.5 722626.3 417168.4 233299.5 298217.4 525500.7 226178.9 224966.3 270652 57188.3 131256.2 1117408.4 48050.2 190660 164171.6 295757.6 209778.6 59804.9 162359.8 792313.7 1195659.2 2770005.3 2806481.3 133.0514_17.9 C01801;C02783;C04039;C04272;C05649;C06257;C08347 Deoxyribose;2-Deoxy-D-erythro-pentose;Thyminose;2-Deoxy-D-ribose;2-Deoxy-L-arabinose;23-Dihydroxy-3-methylbutanoate;23-Dihydroxy-isovalerate;23-Dihydroxy-isovaleric acid;(R)-23-Dihydroxy-3-methylbutanoate;(R)-23-Dihydroxy-isovalerate;(R)-23-Dihydroxy-isovaleric acid;(2R)-23-Dihydroxy-3-methylbutanoate;Dihydropteridine;67-Dihydropteridine;1-Deoxy-D-xylulose;2-Deoxy-alpha-D-ribopyranose M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PDWIQYODPROSQH-WISUUJSJSA-N;NA;NA;InChIKey=JTEYKUFKXGDTEU-VKHMYHEASA-N;InChIKey=KVDQMARGGBLIJM-UHFFFAOYSA-N;InChIKey=KZVAAIRBJJYZOW-WISUUJSJSA-N;NA 133.0514 17.9 3;3;3;3;3;3;3 133.0659_43 8602000 0 7877654.1 8073478.7 0 3207244.6 3992975.1 0 8483798.6 0 5956660.2 0 0 7856482.4 5554982.1 2813706.7 0 4105161.7 3257938.2 12257261.5 3607098.5 6665666.3 4335918.3 0 4821475.7 8072459.3 7648647.5 3048635 3628730.1 4959262.7 4907459 0 3049834 3661823.2 4006517.3 3564656.3 0 5015727 0 0 4576521.3 0 3292449.7 7555604.3 7927861.2 4568578.8 4460736.9 0 7966184 8417439.3 0 0 7861380.8 8263389.4 0 4214386.2 0 3539786.9 6940683.8 4886500.8 4884804.9 0 0 8805954.7 4513634.4 0 3039915.1 6165207.9 3194409.1 1862721.9 0 5649254.5 4946867.9 9368393 7973751.1 8525153.2 0 3491530.4 2722736.9 4689989.4 10356871.3 0 4498817.2 3150640.8 0 0 4603515.8 0 8091102.8 2988046 0 7732782.5 0 6056564 4681097.2 5096070.3 2868347.1 7530290.3 7209107.1 2356829.3 0 7521657.5 7536341.3 0 3422031.1 3735112.8 11032850 7717274 0 3457713.9 3964861.3 5433865.8 3461510.5 0 2997123.5 3476355.6 0 4913723.9 9022172.4 3527959.6 0 5234372.5 0 8248532.8 2631012.6 2767460.6 3144305.4 0 4176698.3 0 0 5968013.3 0 4000933.5 0 3115002.1 7102405.9 3592067.3 4212376.5 0 0 4841080.4 0 3298868.1 0 2803055.6 11175080.3 11525322 0 0 9861915.8 7109525.6 7957391.6 0 2298349.8 3413196.3 3804347.2 2057869.1 0 6381345.1 9939837.4 0 4165118.7 3387178.6 16800403.3 0 7708211.9 2705171.3 4687951 3014331.2 1997552.8 4471586.5 4205319.4 9693385.2 7403904.1 3020388.9 3372508 0 3929728.8 5203153.5 8251452.5 5508122.9 0 4124608.3 3165315 5454163.3 3528131.6 4261271.8 3739986.9 5441496.2 0 3400002.2 7873049.8 6025368.8 3315730.1 5194661.1 13212595.7 9122769.7 6094818.8 0 0 0 0 0 0 0 0 0 0 182450037.7 0 0 0 0 18452788.7 0 0 0 0 0 0 0 0 0 0 0 0 14342170.1 0 0 0 0 0 0 0 0 0 0 204604361.6 0 0 0 0 0 0 0 0 133.0659_43 C01710;C02394;C15512;C16930;C20464 Indan-1-ol;Cinnamyl alcohol;3-Phenyl-2-propen-1-ol;Styrylcarbinol;Phenylacetone;1-Phenyl-2-propanone;Chavicol;Isochavicol;t-Anol;trans-Anol;(E)-4-Propenylphenol;(E)-4-Hydroxypropenylbenzene M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YIAPLDFPUUJILH-UHFFFAOYSA-N;InChIKey=OOCCDEMITAIZTP-DAXSKMNVSA-N;NA;InChIKey=RGIBXDHONMXTLI-UHFFFAOYSA-N;NA 133.0659 43 3;3;3;3;3 133.2586_215.3 692118.2 420770.3 1361262.8 1238411 609113.7 310501.1 48869.9 427466.7 204859.2 447110.6 262787.4 124111.7 171109.3 191307.7 435948.7 302757.3 455026.5 392935.3 627539.9 519848.8 165310.8 336844.5 361529.8 273499.7 245490.9 441437.2 594609.9 547732.6 513670.9 499141 539230.4 514592.1 423612.5 182849.5 313671.8 546108 412940.4 443520.5 425704.3 646490.9 513789.9 605069.1 488701.4 426239.3 573287.8 390174.3 662199.4 444618.6 497913 469177.6 412507.3 343913.1 285021.6 2042911.8 419580.7 551920.1 425103.4 375985.8 283210.3 303278 426981.8 391555.7 586763.2 378263.6 576003.2 453109.6 557214.4 330392.9 331325.8 381460.5 478403.2 425515.4 384178.6 544187.2 0 445925.8 405534.2 330428.7 448582.3 400894.5 439652.8 358447.9 561242.4 357061.7 459314.4 389732.4 357794.1 517425.3 405222.5 413639 508016.9 524528.7 465238.5 440197.7 419320.9 530525.9 524689.1 242604.3 48529.8 649980.8 265848.1 0 0 290268.6 495381.1 436537.1 306405.4 442069.1 474712.6 350524.9 369374.2 471845.7 481626.5 548871.7 374832.1 442509.7 409620.6 455297.8 540405.1 405242 524435.3 444754.9 569718.3 136423.3 514993 720445.4 753091.8 557557.2 410107.7 453816.7 367283 490246.2 384439 475164.4 477496.3 382558.9 559409.8 0 365513.2 438655 400561.3 515083.5 676534 478407.6 482167.8 240331.4 1170614.1 179483.7 1482674.8 577684.9 599440.9 854482.1 358971.1 659631.1 824381.4 545008.1 465438.9 442574.2 317071.9 511419.2 735691.2 603293.8 402557.5 225251.6 748728.1 777420.3 172893.8 338374.9 246418.2 301073.8 244486.1 240521.2 506878.5 327936.9 634295 732716 289775.1 533995.5 614376.2 438953.5 274131.1 504284.6 293385 532868.6 333917.9 362629.9 734089.3 221787.3 381929.5 126133.9 540080 62918.5 98116.3 447131.2 491369.3 359140.1 485757.6 244490 963620.8 0 826517.2 886066 411984.3 347811.3 374981 433505 336339.9 369101.1 343830.3 307961.8 332947.7 316864.5 372793.1 373118.8 350021.4 333497.2 1786236.8 343576.3 309781.4 340488.5 308460.7 303866.5 1092209.5 481250.9 0 353367.3 337656.2 309388.2 699386.3 413229.3 279960.8 767680.9 434274.1 519640.1 0 301740.1 508678.7 298805.3 304775.2 270053 550093.3 303544.6 275234.9 375159.7 440699 423300.6 485397 133.2586_215.3 - - - - - 133.2586 215.3 4 133.3819_215.7 1109074.6 841379.1 682512 662980.5 504600.8 669431.9 837024.2 1051146.6 965073.3 917025.6 977474.1 725349.7 662405.5 887153.7 969862.2 854022.6 1054848 722174.3 1265256.4 844351.4 322053.3 886527.4 764470.7 920894.6 692636.2 146461.7 539970.2 857454.4 860999.3 1094439.8 1053668.5 1266564.5 543350.4 740332.2 545470.8 898017.6 764719.9 862371.8 888460.7 1114464.3 756364.6 1096424.2 775375.1 977541 1079450.5 722003.9 1230221.8 881340.7 470746.4 214558.7 258613.8 445512.3 479190.6 522756.5 1007350.8 1389570.4 891269.5 713676.8 814065.9 645260.7 717821.9 1091271.3 1312002 756207 943633.3 1025945.2 1180693.9 853083.4 719134.4 991031.2 990783.8 824709.9 786803.1 920987.9 389817.3 495989.9 836991.4 402258.6 620071.6 848182 638440.2 710551.5 997212.8 680005 838434.7 701498.9 751890.9 875996.9 769819.1 991722 965953.1 900160.6 946114 851336.6 971640.3 850822 1172054 314509 234343.7 355366.2 465053.8 279545.6 248614.9 790550.1 815328.1 672211.4 802033 763924.4 1191566.2 753305 867224.6 905167.2 1207090.7 899788.3 829318 758868.7 704833.1 1045608.5 970255.6 779710.4 1045886.2 846027.7 1190840.4 269795.2 963377.4 1305025.9 626962.7 1058489.3 701207.9 730160.4 832332.3 934697.4 675987.5 648817 1273004 734062.5 968958.3 0 820396.6 569996.5 726903.7 913343.7 967801 975693.3 923894 874882.5 295372 507482.4 376442.1 647114.8 579969.8 1231200.2 755128.3 1055186.2 835687.1 1047457.9 909080.4 811353.4 908017.2 831074.4 864280.8 808170.3 747315.3 698484.4 908144.5 942293.6 915984.9 878464.1 831052.9 597449.9 648527.6 571305.7 802301.5 259233.5 664371.5 981090.2 880885.3 796177 1055743 960825.6 1168699.7 897012.2 695166.5 837515.2 600093.4 704457.5 1178952 538607.6 1098293.3 359000.6 1529421.7 741158.5 696288.5 839978 729894.5 784426.2 162599.1 311155 830544.6 594612.5 599549.8 577331.3 746362.1 725363.7 681866.7 773215.1 571719.4 695993.8 801211.8 554935.4 585179.2 576651.5 719387.3 1033314.3 750351.1 760512.5 547525.4 1014918.7 577373.8 562186.5 605289.4 542767.6 669472.9 728555.4 485576.7 763222.2 985563 901230.6 524660.1 957238.1 481693.5 1427249.6 1094145.4 487231.4 0 639157 1165229.8 1124766.4 712945.5 497263.3 1183615.3 891535.7 1093035.9 1294440.6 1211619.7 1200552.2 1354198.2 133.3819_215.7 - - - - - 133.3819 215.7 4 133.5046_212.9 680532.2 822029.5 704863.9 561624.8 1874441.8 639176.7 626987.2 804579.7 829437.3 2231146.7 1225318.6 582233.8 695953.9 605667.6 662021.4 544391.6 583708.7 735001.1 1494057.2 637185.9 1970711.9 845806.8 444452.7 645519.9 646717.4 395723.1 305916 1267326.9 956354.7 426875 378067.7 2327689.5 692412.3 502915.8 1054722.4 570598 945074.5 476675.4 1082810.7 428929.6 467625.3 297045.4 2746731.7 628916.5 496728.8 499020 469784.9 1131547.4 546084.3 459675.1 393749 297246.5 390289.8 304337.1 237016.3 581642.3 1341893.9 826503.9 464837.3 535765.9 1193312 475687.4 425368.5 1938191.4 1343554.5 756195.2 1121790 313252.8 519471.2 498128.9 917774.9 749792.4 2105213.5 1487491.4 423819.3 299087.9 378501.1 1009008.5 196319.1 549573.6 555779.1 726100.6 2373639.8 2348426.2 1313862.9 797271.3 1100225.6 1458879.6 565928.5 922910.5 1511608.6 0 0 123133.8 1264074.7 1181920.2 395135 407291.5 392680.3 392778.6 452512.4 426304.1 427709 1166754.8 781076.9 277085.2 467620 1279228.3 1273299.2 226298.6 430465.2 0 2142367.8 756062.4 555449 348868.5 188261.7 1734654.8 2722332.4 570228.1 1985833.9 732299.5 483846.5 387129.3 1020033.9 1070779.4 643472 789835.9 219918.3 1100478.3 415028.2 414837.1 1861277.7 1640154.9 445701.3 0 657011.2 0 0 1221856 956882.9 0 1108538.6 916833.4 695083.8 682552.3 479796.3 486855.5 395007.8 395878.8 537529.8 349746.1 930516 957203.1 766424.9 591699.3 760374.1 758470.2 1478410.3 588043.9 0 0 639678.8 0 1696064 0 614408.9 429937 181806.3 0 685607.1 123812.7 1166285.6 239743.2 798013.3 1725977.6 1963155.9 0 0 1100480.7 1831971 1474136 0 0 0 25501.9 0 0 341296.1 0 162882.1 2146792.3 0 553281.7 0 781458.9 1609225.9 371636.2 619941.3 488777 463101.9 549609.5 0 413814.9 0 1293466.4 0 545388.4 518950.3 0 0 0 3073505.6 346077.1 736351.8 490388.3 1051872.5 437486.3 2016080.1 710593.7 570512.9 0 375961.1 305944.7 977478.5 347192.2 602355.7 1139668.8 1217802.8 332942.4 0 581590.3 999567.2 308848 0 699831.2 1285388.8 1173601.1 1179457 1277882.1 1910914.2 823953.6 302734.5 500979.6 977275.5 416824.8 857583.3 133.5046_212.9 - - - - - 133.5046 212.9 4 133.6749_221.6 0 345057.5 0 0 280206.2 448211.5 145475.1 0 585580.9 1277927.4 534111.6 0 1461527.1 2294109.5 352984.1 1849715.8 277531.6 460779.8 1278483.1 1386716.5 453325.6 999266.5 0 0 2744362.4 2915030.5 649863 877089 2356366 168508.9 320362.8 1231281.8 1181634.8 606653.2 1788973.1 413870.6 948979.1 570209.9 420461.1 13457.5 761561.1 299349 904743.2 1758880.2 699701.5 344040.2 581361.1 461457.5 989024 0 1217769 0 0 0 134182.1 850159.6 527421.7 517310.9 339192.8 697282.2 2222755.9 406585.2 1059400 693660.1 835522.1 517624.7 1191070.5 495570.3 724548.5 381447.5 176699.6 1244404.7 1592950.3 499930.4 0 0 615389.9 372220.8 1754278.1 316450 2775058.4 605560.9 541464.8 179969.3 474232 422103.5 127578.7 320155.8 670213.3 189166.2 1698655.5 3509902.3 249083.9 690450 222054.5 1828739.2 249689.8 0 0 0 1128628.1 0 0 264574.7 960368.8 216190.8 275812.6 1010644.5 370925.2 281558.3 336499.8 659425.2 375900.1 889564.9 304583.2 640708.8 3051077.9 263498.8 244605.6 456820.5 565674.1 524900 333202.8 0 318767.6 0 0 1187964.8 571498 714769.9 262681.2 760135.7 1189388.2 575439.7 257557.3 952107.2 0 0 0 0 1066469 1895143.7 628434.8 612877.9 832682.8 677280.9 3471224.2 0 0 1292888.4 373087.7 1220813.8 0 801827.4 0 849312.4 0 1258897.9 0 0 1393414 141717.6 0 0 1043217.5 0 0 0 0 0 0 1243041.6 72248 2742557.5 770863.4 209764.4 0 63299.6 0 0 0 217455.4 0 0 0 0 250587.5 0 216704.6 0 312279.9 1237428.4 0 0 0 1317442.7 0 1874456.4 150586.6 1667937.9 900882.6 2676562.2 0 0 1868074.7 46331.1 0 542453.7 282758.9 0 635456.6 0 0 350447.9 0 820737.8 0 88203.8 0 327846.7 0 0 0 0 0 304749.4 1352364.2 0 0 1398621.7 0 0 0 0 0 0 246100.5 0 0 0 200517.5 0 0 0 0 0 0 133.6749_221.6 - - - - - 133.6749 221.6 4 133.907_209 0 0 0 0 0 351881.1 756369 329571.6 773408.7 1897366.5 1754994.7 118006.1 798349.6 853917.8 0 0 222853.4 0 2064152.2 0 0 131740.2 104628.2 256239.6 1526007.6 0 0 231907.2 506180.1 2098240.6 3301648.6 977264.4 0 917762.8 0 575884.8 328817.1 247473.5 320518.1 497358.7 131499.2 333128.1 0 640535.7 109747.5 403117.9 104390.7 121851.6 0 35979.6 0 0 0 0 172844.6 172168.7 117962.3 358809 720549.3 181137.4 130141.6 206944.4 238832.7 126190.9 184666.7 629540 244048.6 1237653.1 0 3937569.4 571215.1 0 979003.1 81773.2 0 0 445279.1 1237746.5 1420436.3 90525.7 808949.8 956726 218481.6 174780.1 1380707.8 183442.2 619240.3 190603.2 1351430.7 0 760635.3 2382751.6 1031262.2 369291.1 0 298980.5 1214772 1130581.1 0 0 1226971.7 1327333 0 61420.4 2081163.8 860296.9 43462.8 183928 7703.1 561817.2 425185.8 0 1164232.6 1264006.5 596074 675175.6 284359.8 1284193.1 83039.9 246637.7 108728.1 495201.7 2279195.5 0 67871.3 130044.6 1048019.6 780359 0 60362.8 2728680.3 1766540.6 67434.9 262876.6 196481.7 2184702.5 252486.1 0 0 355221.3 1711661.2 199554.6 115005.4 473437.1 215390.7 135534.6 0 747138 802825 178725.1 181572.4 243292.2 0 561647.2 0 0 122551.9 1533725.1 0 135770 173984.3 2324623.8 94723.6 0 637031.7 768368 0 0 1718139.3 877691.5 3875931.1 197728.3 1309735.4 202787.4 209900.9 256364.7 0 442973.5 379438.7 454953.8 1583349.1 395008.3 631301.4 1631914.4 179761.1 63390.4 266766.2 1045335.9 254604.3 0 277594.4 607996.7 511490.1 240526.9 1040446.4 1417779.5 296345.1 1199119 143580.1 33325.9 401894.7 218542.9 1265847.7 0 709071.2 612293.2 0 0 0 0 657448.9 180806.4 1899624.9 437808.5 743032.9 0 0 140901.2 0 129416.8 1460180.8 0 3253827.2 60308 0 89322.1 967200.7 0 0 501188.4 250649.3 1247362.7 516428.5 0 0 0 0 1752708.6 0 0 238704.4 575841 0 203992.6 192912 245431.5 1017116 133.907_209 - - - - - 133.907 209 4 134.0176_32.5 1106848.9 6056112.7 0 611462 0 758870.8 0 0 632387.3 620448.4 0 0 0 0 0 0 0 633177 631186.8 680430.5 785626.4 0 0 0 834210.4 866217.4 5968758 0 2148956.5 613237.3 772053.1 799678.4 621277.4 0 672985.8 0 637704.7 0 0 1636269.7 0 1034182.3 617583.2 0 0 0 707722.7 605161.6 2696675.5 0 7031775.3 9544597.9 0 0 1269829.1 0 0 774786.3 0 0 939120.1 0 1308314.6 0 0 953733.3 1271583.2 0 1305909.1 1447866.4 216939.5 1547543.3 1006193.3 1662979.2 0 0 459409.6 467542.5 1057783.6 1019453.4 1117372.1 1304364.1 506952.7 778551.7 0 1123497.3 598160.9 0 1662895.9 0 0 1365621.2 1421349.9 0 1256417.1 0 1100358.9 0 0 7553467.4 7325448.9 822888.2 0 0 1114722.8 0 1165477 622884.7 1332070.3 1278190.5 0 0 1034104 0 701556 0 878838.2 0 0 0 0 735107.2 701175.1 0 984315.4 1422743.5 839355.7 0 0 0 0 820219 1262420.3 626357.8 1976864.3 0 0 0 0 0 904651 907975 0 0 500799.7 988961.7 3174026.5 3537411.5 8891369.2 4494985.2 0 0 0 0 0 0 0 0 0 46710.2 208994.5 0 0 0 0 1423179.8 1656777.5 0 0 0 0 0 0 0 0 0 638158 976615.4 810885.9 0 2081639 0 0 0 0 0 0 0 0 725699 0 0 4478509.4 678913.9 1365119.9 0 0 0 5568051.7 8865654.1 1286761.2 0 1099246.2 0 0 0 1328235.9 0 1485432.2 0 1230913.1 0 1904679.5 1252078.1 0 0 1967914.4 0 838540 0 0 1573689.9 1623745.9 0 2144178 2543396.1 0 0 0 603465.4 0 951665.1 0 0 0 810571.6 0 0 0 0 0 1376254 0 0 0 4203426.9 2255990.9 134.0176_32.5 C00149;C00497;C00711;C03064 (S)-Malate;L-Malate;L-Apple acid;L-Malic acid;L-2-Hydroxybutanedioic acid;Malate;Malic acid;(R)-Malate;D-Malate;D-Malic acid;Malate;Malic acid;2-Hydroxybutanedioic acid;3-Dehydro-L-threonate M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=BJEPYKJPYRNKOW-REOHCLBHSA-N;InChIKey=BJEPYKJPYRNKOW-UWTATZPHSA-N;InChIKey=BJEPYKJPYRNKOW-UHFFFAOYSA-N;NA 134.0176 32.5 2;2;2;2 134.0373_79.2 0 2561838.1 12246616.7 11468094.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13607080.6 12890750.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12678411.7 11762406.6 2897516.9 3678583.3 13934624.9 13812445.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2159991.7 0 0 0 14041618.5 13299855.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12182686.1 12216517.5 3496689 3055521.9 12371314.5 12339560.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11949354.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15069380.7 15520461.9 3284061.8 2590195.7 11431244.9 10538284.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11864219 10893544.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15770790.4 16044519.7 2517664.3 5165937.6 13688121.2 13858506.8 0 0 0 0 0 0 0 2366415.2 0 0 0 0 0 0 0 0 0 0 0 0 13729783.9 13028622.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2603965.7 0 0 0 0 14282846 13746259.1 4918725.9 0 134.0373_79.2 C01729;C05680;C08993;C09053;C09269;C09939;C10503;C11118;C15531;C16419;C16976;C18511;C18796 ()-Medicarpin;3-Hydroxy-9-methoxypterocarpan;N-Dimethyl-2-aminoethylphosphonate;2-Dimethylaminoethylphosphonate;Vignafuran;Alloimperatorin;Imperatorin;Strobopinin;Medicarpin;(-)-Medicarpin;N-Methyl-2-pyrrolidinone;1-Methyl-2-pyrrolidinone;N-Methylpyrrolidone;2-O-Methylisoliquiritigenin;Pinostrobin;Isoimperatorin;Nitenpyram;(2R)-2-Hydroxy-2-methylbutanenitrile;2-Hydroxy-2-methylbutanenitrile M-2H;M-H2O-H;M-2H;M-2H;M-2H;M-2H;M-2H;M+Cl;M-2H;M-2H;M-2H;M-2H;M+Cl Multiple NA;NA;InChIKey=YCDZKMJZSGRQML-UHFFFAOYSA-N;NA;InChIKey=OLOOJGVNMBJLLR-UHFFFAOYSA-N;NA;NA;InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N;InChIKey=PACBGANPVNHGNP-RUDMXATFSA-N;NA;NA;NA;InChIKey=VMEHOTODTPXCKT-MLHKIVSYNA-N 134.0373 79.2 4;4;4;4;4;4;4;4;4;4;4;4;4 134.0611_32.6 0 2867719.3 0 0 10602641.5 1234660.3 18235293 23198976.1 2874595.3 1810065.6 27006007.8 12966581.2 7403409.4 7791376.5 20301637.3 15717292.9 8158636.4 1526621.6 978605.9 1462354.7 1335897.6 11413657.7 17973417.6 11116354.4 782577 1853938.9 2834896.8 26310280.2 1006502.5 2940950 2181442 3133309 1382632.5 27778618.7 3870632.7 16707918.5 2148272 19838668.6 10946609.5 426646.5 8849717.4 1454573.9 1863553.7 14799253.9 15697610 25637288.5 4375689.6 3163303.5 1593985.5 0 1796336.2 3865100.2 0 0 772553.8 833252.7 9516301.8 2147556.6 19081861.1 16411214.3 1684293.1 24078427.1 17552155.2 16073860 16480432.8 1146187.4 1964569 17851855.3 1064071.9 1753303.9 498992 634113 165702.8 648810.6 0 8263515.9 21516507.2 16947166.7 1235144.7 1002881.5 10677050.5 17894671.5 450165.8 20122062.1 13785177.8 13054148.2 1135226.8 16192076.4 689020.5 21588123.5 21959973.4 0 1150363.5 24796385.5 1021679.3 19887326.6 1313259.4 1929036.7 3683188.6 978417.7 1692081.4 3470110.6 1721887.6 13224559.8 1534929.4 21701567.3 622855.5 755136.6 2100715.4 605614 17777314.7 16013733.2 3249970.6 17522895.4 2436539 11330651.2 803385.8 19635526.5 17935537 873750 8389601.8 472320.9 771024.3 1520417 0 1743660.6 1501699.7 13909700.5 18372125.1 17304624.9 17385958.4 1346214.1 1044732.8 1703174.5 1580211.5 32997789.2 16634164.7 19761452 17346958.8 22657929.7 18620860.7 1535233.8 10694757.4 9967048.7 3129650.8 15611846 1645639.5 2193726.6 1850374.2 2797096.1 2215302.9 1824294.4 14484522.5 10562169.8 30558809.6 10983869.4 2969450 13248621.5 1733071.2 2341977.8 1700616.3 1660764 15257523.4 1934751.2 1361182.9 1940821.9 1590476.5 2016253.8 28758355.2 16076458.4 24182640.2 10255299.8 13322761.8 1989232.4 1890975.3 11187835.3 0 18975817.4 2323205.9 2765351.7 2529052.4 11925574.9 22711170.6 1316811.1 19868688.3 2497531.7 24588716.8 2156190.3 26102038.5 2981405.6 7497118.2 11014829.9 0 1769366.1 2388507.8 17023104.9 2716734.6 3444167.8 3115619.5 1440600.5 3332664.2 839902.3 0 20359225.6 9807953.7 17313099 24171187.4 23188292.9 12141573.1 21501442.6 2080307.1 18496297 1370920.2 18474626.2 1066324.5 23685538.3 1434885.7 14069510.8 2219767.9 4779576.8 2426635.2 1277309.5 2097451.9 2251776.6 2120143 2419680.4 17799459.5 28305156.1 14425380.2 10185647 3546147.1 1368070.9 20608857 1046167.5 0 1145243.9 21132360.1 11457551.9 0 1948424 11525556.2 1362110.3 8481945 952068 1298652.6 2130109.7 643598.1 134.0611_32.6 NA;NA;NA;NA;NA;NA;NA;NA 2-Phenylacetamide;alpha-Phenylacetamide;(E)-Phenylacetaldoxime;(E)-Phenylacetaldehyde oxime;Acetanilide;N-Phenylacetamide;N-Acetylarylamine;N-Benzylformamide;(Z)-Phenylacetaldehyde oxime;Z-Phenylacetaldoxime;Dopamine;4-(2-Aminoethyl)-12-benzenediol;4-(2-Aminoethyl)benzene-12-diol;34-Dihydroxyphenethylamine;2-(34-Dihydroxyphenyl)ethylamine;Vanillylamine;Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine M-H;M-H;M-H;M-H;M-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 134.0611 32.6 3;3;3;3;3;4;4;4 134.8655_206.7 22505363.6 5306541.5 3605454.2 3570714.9 2974873.5 8157481.1 6083284.4 5635530.2 7375067.2 6546468.6 5401447 6533830.7 8526435.8 7164723.5 5732620 5277405.8 5323039.1 5627645.7 4687271.4 6825999.5 6220962.3 6299638.3 6330887.1 5500836.6 5561940.8 2119927.2 2095036.8 1124211.3 5358020.3 4537084.8 6303267.5 6270782.6 5045089.9 6328761.7 6482345.4 4244296.8 3432620.4 4986200.5 6097798 3481625.7 3231542 3966847.9 3937281.9 4140958.7 1933469.2 3692812 4415674.7 3078883.5 1255264 1619381.9 1462640.6 389246.9 1059640 763216.2 6921856.8 3935846.6 5210901.1 2505465.1 5126720 4409527.4 4787876.3 4138832.1 6449585.3 5565395.2 6492555.4 4790415.1 5443549.3 9642649.5 4031948.4 10046611.6 9802064.7 2251414.2 6941674.8 5575178.5 768270.6 765683.1 2084056.4 5394215.1 5572624.7 3411088.1 1204915.6 6147259.5 9687904.7 5078477.1 3534845.5 5593734.4 6409125 5550715 8010975.6 2794173 7124863.1 9812725 2055076.6 6046363.4 5533836.1 5380970.2 6410614.2 1902010.9 813108.7 819224.3 471346.9 574946.6 4593.1 4042044.3 4722241.8 4803101.7 3346152.5 4726919.4 2756070.5 4831693.1 4313287 4153609.5 1973139.6 7404696.7 8683178.9 4345688 11349232 3349151.7 4042983.8 4683051.8 5136866.1 2773497.4 3988669 519076.9 2087254.2 3340940.1 6382860.4 8365223.9 4301997.3 8320589.7 3268374.1 4436233.4 9586961.6 6821493.4 2622952.4 5863507 6281849.9 4636077.1 7595365.9 5403392.2 9419057.8 11073373.7 8741870.8 3601705.2 8799042.8 8245463.5 1035313.2 316421.6 1761631.2 3051617.9 774012.6 2207738.2 7627441.9 7364517.7 9590337.8 10114511.6 2446963.3 3880886.2 6323270 3264936 4807496.7 2948327.2 2946895.8 1021566.8 3477446.1 9691706.1 2620071.4 2760056.8 4628119.3 8765731.9 12591914.5 9132324.2 8438461.7 3538618.4 3124552.3 6954318.9 4116931.3 5057932.4 3210740.6 2316294.7 4073071.2 1525824.8 3387226 8891904.7 7027726.1 8097460.8 5545376.5 2671205.7 6168445.2 4476887.9 3296839.8 4504390.2 7951230.1 5729236.1 2470556.2 2603125.8 2348803.1 2415599.4 1593149.2 3070016.3 3733596.7 3003551.4 7472236.6 6251008.2 6413444.5 11152640.1 8650351.6 6153563.7 3686590.3 6699128.9 3456958.3 2562379.7 4338690.3 4532808.6 4334669.1 7010064.1 3537831.4 6195200.4 4432689.9 6591884.1 4113931.6 5124458.5 1034537.1 2257806.1 3498251.1 7292338.9 5122120.8 4222263.5 4368870.2 7104890.4 4687308 680351.2 1849868.2 2451121.3 10910475.1 11165020.7 5878155.9 7754032.2 2483772.6 4374437.6 4974509.1 6118812.5 3914500.2 1892903.7 2139471.8 996379.7 2407768.6 134.8655_206.7 - - - - - 134.8655 206.7 4 134.8655_27 9200321.7 8218706.8 2558398.8 5428655.9 26194280.2 12163110.7 29002452.3 23840207.9 25039550.5 10509049.8 16538418.4 11792986.8 15724408.8 25834787.3 23425069.9 25022897 19787890.5 15660758.2 7780471.8 18140194.1 18186000.4 17339367.3 23210051.1 15634180.3 16870267.4 2794387.9 1858078.8 6414328.8 15496043.3 16685888.6 20659703 19347415.5 11746953.4 21253595.5 15534963.3 12961437.2 17511517 14753151.9 16714976 9405883.5 18910191.3 9413953.8 15564942.6 12678142.5 6242875.4 10657125.7 12701523 13391700.9 6950808.9 3702680.6 4816982.8 1810522.7 1429332.2 2601503.3 12322692.5 16580546.2 13537370 15856396.8 17511636.8 21709032.7 10372109.5 18118616.9 22130503.4 17620057 15128488.9 20039238.1 16105734.8 23015556.6 18915538 18779371.9 17105280.8 28975167.3 23046715.7 22058227.7 2708805.6 692593.5 15119647 18329961.6 14662728.3 21397189.7 11326035.1 20027025.7 15164593 22828080.6 18613890.9 13978027.6 16762524.2 16545815.1 16285484.8 16437327.9 19110199.2 10215249.2 17936571.9 20870810.1 16123464.2 12483812.9 15362916.7 1156130.7 1314098.4 796632.4 1131572.2 1201926.8 952561.7 18074712.9 11749269.7 12579878.5 16224642.5 20133876.9 15761897.6 21931064 15691900.6 10554845.7 16218719.9 12974496.6 16829387.3 21381553.7 11731315.4 12933357.6 15650183.8 26881888.5 12556936 10091444.5 13826834.7 956677.9 12128678.1 18920004.9 11633089 15307968.8 19955181.7 20016417.4 18692166.5 13302661.2 10283567.1 6267370.5 16014671 16790592.4 16321575.1 20268678.6 21075138.8 15822749.5 25103145.9 19041543.4 14420576.9 13358589.5 21644500 19112059.1 2711813.2 941101.1 952340.6 2385684.7 1350866.7 3570515.5 21720881.5 16050977.9 23141003.5 25499295.1 16891466 15555436.5 16562632.5 8748521.3 20454067.5 19226933.4 18126671.5 20072958.3 10381052.4 16366969.4 23828193.2 14447271.9 14745797.3 17031557.5 25111555.6 11390754.2 15843122.1 9360479.6 594422.8 23217271.2 17724005 15151154.2 12083385.1 19325849.1 17253091.8 15139214.6 14640887.6 23512260.1 13457779.7 11634177.1 8635476.4 8371977.3 13691984.2 19879466.4 18862797 12159752 16080780 11071895.3 9764056.5 20347397 79000.6 8462226.9 0 4763941.8 1722823.3 1861769.1 11379595.2 19690948.6 16505195.3 11081102.7 22190928.5 20807968.4 12746984 12957234.5 21360945.6 23602790.4 8868675.4 19413837.4 16526137.8 25016178.7 12208756.4 20252202.5 20585099.8 16129621.4 20711536.4 18108327.7 2147842.9 1980144.8 16978378.6 18773038.7 17481780.1 16879011.8 14565986.7 14280276.3 19076759.9 15058514.7 18439716.3 14891300.7 22558993.2 19005322.4 10180691.5 18431312.7 11750041.6 15463111.9 8935116.8 16146273.6 20906819.6 2181334 2410431.4 2196678.4 8277725.3 134.8655_27 - - - - - 134.8655 27 4 134.8947_129.2 17751150.6 13147280.4 14059699.2 13853642.6 25291784 33300310.2 46872784.4 29805226.8 55370932.8 23582978.4 27809386.1 37200966.6 28188344.2 23597009.2 28761023.8 36705155 34332894.6 45092485 38869621.7 28726376.1 34070609.6 32287652.4 37414795.3 35071455.2 32870155 15925873.9 16456530.9 32225411 34477969.3 22823395.1 34846628.2 30514398.6 43859707.7 38525926.9 26349215.3 19697863.4 22723552.9 36901022.9 24041924.2 24538855.6 24702202.4 18881915.5 23886191.8 23085058.7 30915209.3 39041653.2 35164711.9 38396258.5 15366896.4 15754842.7 16055103 10670928.4 11689787.1 12269367.1 14805186.4 11197136.3 7904531.4 11440729.2 24253922.2 16541318.4 29020577.7 26868006.1 22821682.9 21696466 27481566.7 28120555 29982089.6 22850399.5 27179096.2 33297825.8 27878719.3 25033344.2 24486360.6 25544729.3 12807497.8 19560686.3 31579018.1 38453597.5 36587764.5 36791652 37700490.7 38260419.1 54610497.6 32995411.1 35374563.8 33921307.3 32863465.2 36902802.8 41594910.5 37148771.3 42817284.4 36749110.6 32821669.5 44417462.7 42057248.3 43571474.5 43354051.4 20713812.6 26184158.9 30086235.5 9299918.8 12633516.4 22283445 36484482.2 33779915.9 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541402.2 1232666.5 2179594.3 584560.4 606113.7 786705.1 648571.9 641746.6 743616.9 498146.1 774127.6 682422.3 630819 717421 833308.6 662115.2 527382.6 618522.2 571495.7 589218.9 835523.7 660666 599221.8 568956.5 548979.4 556770.2 541277.2 619327 916178.8 507783.5 580373.7 553259.9 588675.5 675467.7 662669.4 650355.9 670673.2 574755.8 619359.7 542190.4 566437.6 567056.8 500400.2 689072.1 430245.4 934772.4 570896.1 448465.9 588708.2 588902.3 570290.3 963399.4 2822230.8 241795.4 292006.7 264881.2 251087.4 635604.2 642269.7 547074.9 636541 1160134.5 535930.2 665981.1 403518.1 435934 412311.3 608730.7 1065911.2 639135.5 393870.8 462627 1137719.7 603599.1 427225 432161.2 428624.2 300107.5 302440.5 358008.4 444116 952414.6 925503.1 384776.4 959378.3 571580 1487161.6 1123861.6 444341.4 0 442922.5 970844.8 1258151.1 431838.7 369644.1 1070484.9 471447.9 1196062.4 794341.3 733027.5 727295.7 1446837.6 134.9592_215.3 C19362 Chlorofluoromethane 2M-H Unique NA 134.9592 215.3 4 134.9732_110.4 42253872.5 24823502 0 6093783.1 26495219.7 28044660.1 25563781.8 27673336.6 26152541.8 26867511.3 24516298.7 26795139.9 25978092 25461008.4 23385360.3 25003635.1 26059401.7 25587501.5 26012507.8 25378350.6 25811020 25777421 25523444.6 26738075.6 25272419.5 8646624.8 5111000.8 25496589.4 27559768.9 26489258.9 27935785.4 27127798 26190394.9 27147427.6 26172727.7 28074507.6 27160536.7 28288061.7 24864524.6 22065063.8 16976820.3 20701572.5 14847512.9 24506610 17287876.4 9604221.6 22739631 17056285.5 9079180.4 12648745 67620.5 14260746.6 11353871 7717564.4 25448171.2 13720118.4 31944585.8 30440428 21730410.9 29820357.1 14529641.6 19893351.1 29003541.2 22444243.1 31031037.7 29152791.5 23651377.4 30287360.5 30179742.2 22513666.4 21627903.8 29089084.8 15690988.3 28465247 14887331.9 11467122.5 28049554.7 20953662.4 14098680.1 7479736.4 29046301 21356858.3 21990181.6 5765387.3 32226420.6 31552196.9 31361141.5 31296940 29673417.2 15341711.5 21576165.8 32495446.2 18281439.4 17368789.9 23948873.1 32090397 14740330.3 13628845.2 4328994.1 22495867.3 7702940.3 4058251.5 7764302.1 16556728.2 25450673 24297236.1 24929588.7 23985189.6 27130274 24172121.3 19320021.7 24479662.8 18422851.9 24609304.4 26087923.9 27586546.4 10385030 27558641.1 25337194.5 25894028.6 27435478.8 26297790.9 19778039.6 0 27698391.8 28274367.3 22245641.9 20903400.8 27356461.3 27393818 26489155.2 27242947.6 26206492.4 26043197.6 28243484.8 18434649.1 27056034.8 24391176.9 29504711.9 28244442.5 28223959.2 29029657 27728081.9 28105293.6 28160510.4 26260784.7 0 4577640.9 17717083.2 12052522.1 1245219.2 789533.4 23198285.3 25489536.3 14166050.2 25519293.2 26488645.3 26529128 25617583.9 26620703.9 24939649.3 25395261.3 25886430.5 25845570.2 25075747.5 20321735.8 27040924.9 28942921.9 27308059.3 27480118.9 26802042.3 17736854.5 27954647.4 12714000.1 2533336.3 27306804.5 26312247.2 26175556.2 27093160.9 27012773.5 26520007.2 26398654.4 28816575.6 27365065.4 27408729 27771731.2 14283827.5 27157201.5 26958797.6 27962549 27531059.9 29162664.5 27307829 29881755.3 28894463.3 27694849.6 0 11211645.3 4351957.5 6785155 10197120.1 6707814.1 31304581.2 23827301.7 29944016.3 30569094.6 29222931.8 23814079.3 22304978.5 18602625.7 21041567.2 23957709.1 16153662.9 24425865.3 24509885.3 14319898.9 16894267.9 16127068.9 27593238.2 26320336.6 8489969.1 21048216.3 9156498.6 8908033 27766044.2 29330696.2 27079095.7 21537305.8 29493739.1 21593784 28515455.4 29336537.9 30993564.3 23883408.9 34310651.8 32547053.6 17584427.1 29848678.1 31213951.5 24754600.5 31549241.1 31423274.4 32468308.4 9734340.8 6958441.5 6058540.6 32660283.8 134.9732_110.4 - - - - - 134.9732 110.4 4 135.0012_35.4 1822626.7 0 2000737.4 0 360763.5 2524181.7 814899 3640353.7 605936.5 0 574239.8 773064.6 1504857 719537.4 1870283.8 1069113.9 680948.2 867269.5 529628.8 1818860.6 2264999.3 1498018.2 1666750.8 757032.2 3730050.6 1434617.8 1273891.4 645359 2070159 820753.5 855823.5 1330616 1516382 1593663.6 1527463.8 1369032.3 469595.9 3142399.8 541381.3 1101273.2 989944.1 1549284.6 1705088 1037542.9 717093.9 1876679.4 1906625.2 1775403.1 0 0 0 0 0 0 1381671.5 1391070 486010.2 623598.4 2215698.3 519913.9 1348697.5 2385032.3 1060960.7 1004188.5 1174884.2 397678.8 2355286 465623.3 2912836.1 1432025.8 1765779.5 3033237 1827633.6 4048956.4 0 3696898 2228988.4 2755900.5 1312876.7 1476361.8 1118986.9 1867427.7 560969.9 942578.6 853540 2097734.2 1069236.8 624152 403149.1 553134.6 1967869.1 860115.1 1926075.3 2590337.6 897672.8 693048.1 1739137.1 0 0 527862 376135.6 487863.9 687885.4 1795140.4 1678438.7 1393722.3 1136447.2 1960041 1577278.5 1909048.9 2191662.5 1478610.7 2397638.3 926209.3 599301.7 1959158 1274097.7 784372.2 1511517.3 1475222.9 1205290.2 844745.4 668222.9 403622.6 1589961.2 2281062.8 743402.3 699595.9 869202.7 618491.5 832794.1 1884370.9 1250897.3 378122.6 729240.4 913683.7 1215389.9 873597.3 1459859.2 1508154.1 0 1985892 1457828.7 1490768.4 0 4410012.5 653071.9 812342.6 6242363.8 74932.7 3817288.1 0 1175128.7 0 1835381.3 997815.9 835501.6 787044.2 0 1858658.3 1412124.3 558530.5 536406.7 794213.2 0 37864.6 745266.9 1256342.9 2276119.5 849905.5 803969.8 330604.8 1060106.5 0 1859500.8 0 1705709.6 3727253 2110225.5 1608744.4 2816333.8 1386220.1 2441523.1 1899756.8 891957.3 498165.7 2207340.6 2303094.5 2236237.5 2139905.9 1433174.3 517737.4 1650364.4 827616.4 3429947.3 769681.3 113761 181306.8 108438.1 136209.3 52262.4 52950.2 1270460.4 834337.9 2021373.4 1003264.6 2070793.5 921289.4 1901934.6 0 2748915.1 2675787.7 2022505.9 3922562.5 2147073.8 2243549.7 2154498.7 3072956.9 1635647.5 1884376 1443239.9 3203684.2 200399.4 154141.2 1901892.9 1796749.9 553306.7 1974177.2 523909.8 1459956.1 2813904.2 1069961 1353912.8 1051925.5 1659777.8 1039117.7 1805130.3 952508.4 791713.5 766042.6 1694253.7 2238931.7 0 46064.4 90807.8 78421.6 0 135.0012_35.4 C06647;C07190 4-Chloroacetophenone;p-Chloroacetophenone;Thiamazole;Methimazole M-H2O-H;M+Na-2H Multiple NA;InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N 135.0012 35.4 4;4 135.03_30 43348623 155368992.5 85760607.1 83493404.5 81454928 52595458.3 113888648.7 48626330.8 113149357.2 86613143.4 105028777.8 127271304.4 81818910.7 114975624.9 210506474.1 145792757.8 103026135.5 149024753.7 97563046.2 198040672.6 214330694.9 177684341.3 173621976.1 127732339.5 302221264.6 77520706.2 69820042.9 201205812.2 239792140.9 107190028.5 145016251.8 160769387.6 48212997.5 172700311.5 174362863.5 41411157.9 95477452.3 297806055.9 115130076 114388126.9 121085009.5 173058276.2 195502704.4 147702412.3 77628910.3 204424779 212611109.2 101630592.5 94504160.8 99661150 163028307 103951588.7 50701652.5 50317613.6 176876444.5 154981131.7 94570349.4 98541535.1 233490436.7 116555214.1 155935160.9 79337834.8 152760432.7 152560804.8 156828093.7 91764925.3 231699031.3 94624881.8 262575215.9 159749283.4 61092340.6 265286804.9 202775239.6 332756727.6 49581831.6 52797825.5 202155723.8 229951753.5 143486934.3 177943680.7 80993413.4 169808304.7 99876324.1 125487450.2 120798223.5 200885830.8 142722815.7 81519413.7 104629954.4 116674699.5 184960948.5 69426926.2 196754770.8 230542827 120977109.1 116581887.2 169128692.1 56439482 56131732.2 107714219.5 164566344.3 60702971.3 73839526.6 191971633.2 183161548.8 168937021.2 112620466.9 257165596 167283703.7 188040335.8 219493671.1 121953307 232329322.2 137370254.9 118279992.9 217636745.6 76312523.1 67253968.3 190022064.3 217314202.3 48619002.2 70648312.2 118433289.6 79109510.4 183988230.2 283396775.1 78068836.6 117638103.3 108900563.7 117633038.8 136230110.8 109236030.9 102104854.9 98396052.7 133402180.5 97789158.6 91818010.6 73192300.5 172734750.1 163641673.6 54342507.6 226082421.4 61760635.2 72577393.7 57323327.9 248696059.6 110441139.6 122246901.7 181879712.9 175131474.8 90861389.6 48657071.5 187556021.1 59483953.1 106713418.5 161505904 69279886.1 54360341.5 56576799.3 195095737.6 179406853.4 146493626.2 60079125.4 136263880.6 83337133.3 86967300.8 94208250.3 143362972.1 79832448.1 95392831.4 147723103.2 97887693.2 164701370.9 105233520.8 76478601.2 53429496.4 88324134.9 312572830 211178101.5 204592638.2 113896359.9 87703557.6 126732358.3 86688314.4 147695459.8 124208995.1 218510927.5 87956557.8 247466021.3 263039772.6 133453729.8 127284655.2 162429290.5 173954397.6 265785090.2 164357970.9 136748432.8 85946866 198644406.4 128628473.8 59579850.3 62417890.3 115975226.7 108650300.1 180784893 103689732.3 213087787.8 79786937.1 175318398.9 74434146.6 217652081.6 222035413.9 219540370.2 302053771.3 171114055.1 170608615.9 167070284.9 257523201.4 176402844.3 162334069.3 81839158.6 224347999.8 63374473.4 60595257.5 134809334.5 132545607.9 85403383.5 159233154.7 101259014.7 156575809.9 251541007.6 169166466 145301633.6 83772133.4 110157409 112534428.3 94132545.5 93963924 72138658.4 59193185.5 175502671.5 218010343.5 58608953.8 63069506.5 67419636.9 142376112.2 27463401.3 135.03_30 C00262;C01620 Hypoxanthine;Purine-6-ol;Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M-H;M-H Multiple InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N;InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N 135.03 30 2;2 135.0452_291.6 1854536.4 1661982.1 1324160.6 2670018 2363431.8 1782787.7 1216769.9 1898627.7 1669249.7 2607176 1889496.9 2351816.4 1466069.5 1766064.6 2276058.7 2003559.5 2557140.9 1964133.6 2175748.3 3910459.9 2352097.6 2102425.9 1754566.8 1986273.4 4266401 1766008.6 2144444.9 2338227.2 3066031.8 2541433.7 1927088.4 1996966.9 3572015.4 2486367.2 3634494.4 2261366.9 3032324.5 3776578 2323571.7 3033819.1 2412291.4 1959545.5 3563388.5 4160538.1 1975566.3 1725807.2 3572849.5 2725045.1 2873372.9 3037692.7 2857551.6 1984226.8 3031185.5 2338014.5 1691145 1523290.8 4531525.3 1510346 1552928.1 2834632.8 2206971.5 1579073.8 2083041.4 2037522.5 1685541.2 1051494.2 2316735 2327482.7 2546906.9 5046556.7 2372837.2 3823953 2058618.2 3934663 2910972.4 1910085.7 2100628.4 2176066.6 2173367.9 2734472.4 2433161.9 2644091.2 2553380.7 2832812.5 2652787.4 2687896.3 2295338.4 1575607.2 2369957.9 4297654.5 2506211.7 2486395.3 2595891.4 1969070.1 1937561.2 3365303.4 3096863 2433990.5 1734220 2336608.8 2473308.2 2180867.4 1466753 2757314.2 3164677 3008612.5 2804305.9 3250320.6 4115125.8 2736490.6 2164724.3 2137826.5 2454833.1 2024027.9 2492796.1 2398462.7 2394392.6 2723865 1714573.6 2101533.6 2288995 3869843.8 3532950.4 989621.9 3057151.2 4279278.1 2370121.9 1763654.4 2135303 2193811.4 2172865.9 3337263.1 2425393 3040728.1 2441106.9 886715.3 2109396.9 5224163.9 3741834.5 3178686.5 2421738.4 1719669.1 1727729.1 2330574.1 2175393.9 1939752.8 1743177.2 2274436.7 2403286 1995242.8 3762625.5 3180674.2 2698165.4 2003427.3 3321166.6 1118395.3 2963978.1 1955163.7 2734666.4 3134360.8 3326389.4 2798302.7 2804630.9 3615796.2 2545768.4 3698061 1824121.1 2683190.3 1766573.1 2359267.5 2400720.2 2378675 2128945.3 791093 2159257.3 2127488.2 2690413.4 2104502.6 2563162.5 2447455.4 1439428.3 2582006.2 2172979.9 3208062.5 1788224.7 2521612.4 1445451.9 2319011.2 2326605.8 2430648 2484489.2 2400738.4 3067869.5 5546780.8 3157601.2 1848459.3 1379193.3 1783780.5 2158782.1 1625093.5 2415830.7 2270652.9 3824675.4 4645916.8 2159436 2442860 2245538.3 1946312.3 2169616.7 1680132.2 2152329.4 3986176.2 2948411.7 2245400.1 2055538 1888775.5 3847354.1 2168799.5 1197007.5 2131808.3 4072032 2663007.8 2490163.5 1264838.1 2222464.2 2112035.4 2579214.8 2347047.3 2315449.1 2277651.7 3064930.3 2501963.6 1310596.2 4388461 4017036.1 3416776.3 2061668.7 1750421.9 3325767.4 2786929.1 2426067.3 2297526.6 2339573 2150098.5 1765859.7 1913432.5 2283012.3 135.0452_291.6 C00548;C01454;C03765;C05613;C06224;C07085;C07086;C07189;C07211;C07215;C10700;C10761;C14087;C15583;C20645 Phenyl acetate;Acetylphenol;Acetic acidphenyl ester;Toluate;p-Toluate;p-Toluic acid;4-Methylbenzoic acid;Toluenecarboxylic acid;Crithminic acid;4-Hydroxyphenylacetaldehyde;2-(4-Hydroxyphenyl)acetaldehyde;Benzylformate;34-Dihydroxystyrene;3-Vinylcatechol;Phenylacetic acid;Benzylformic acid;Phenylacetate;Benzeneacetic acid;2-Hydroxyacetophenone;omega-Hydroxyacetophenone;m-Methylbenzoate;m-Toluic Acid;beta-Bethylbenzoic acid;m-Toluylic acid;o-Toluate;o-Methylbenzoate;o-Toluic Acid;2-Methylbenzoic acid;4-Hydroxyacetophenone;(4-Hydroxyphenyl)ethan-1-one;p-Anisaldehyde;3-Methylsalicylaldehyde;2-Hydroxy-3-methylbenzaldehyde;Phenyl acetate;Methyl benzoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=IPBVNPXQWQGGJP-UHFFFAOYSA-N;InChIKey=LPNBBFKOUUSUDB-UHFFFAOYSA-N;InChIKey=IPRPPFIAVHPVJH-UHFFFAOYSA-N;InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N;NA;NA;InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N;NA;NA;InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N;NA;InChIKey=ZRSNZINYAWTAHE-UHFFFAOYSA-N;NA;NA;NA 135.0452 291.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 135.0586_35.2 0 0 0 0 451700.5 1137433 844858.8 1900552.4 629059.6 1940742.3 557349.6 946230.1 523645.5 751233.8 1782073.3 1141274.1 1939767.4 863109.8 3358017.1 1707754.3 2148601.7 1453238.3 1611865 801100.8 3352582.3 0 0 662648.9 2054053.9 518490.1 1041383.7 1235536.6 2339728 1561045.9 1327800.5 27457.3 324539.7 3117464.4 2341151.8 639915.3 985488.8 1407127.3 1827031.4 1275322.8 1555638.8 1687160.8 1933938.1 1040868.2 0 0 0 0 0 0 1472078.4 1255670.4 547130.2 677151.4 2188885.2 888996.8 1297077 1160830.1 1142859.9 1142890.9 1231913.1 578016.6 2222796.2 534965.5 2930043.1 1401228.9 146090.3 2756582.7 1929427.3 3812543.9 0 0 2199599.6 2595946.4 1188185.3 1778190.2 1530562.4 2045862.4 688414.7 1102258.9 810462.4 1898953.9 1074979.7 516298.5 610182.3 848874.1 1917488.8 774070 1868920.9 2567329.9 838005 707490.8 1511941.6 1092793.8 0 4316908.1 3029101 185208.6 717207.3 1729648.2 2135757.2 1380031.6 1009422.2 2120627.2 1762454.9 1691056.5 2290245.4 249104.3 2258206.5 674373.9 495532.2 1938776.2 707702.2 1139907.5 1653179.4 1542923.8 568907.9 756105.1 485424.1 1180545 2231175.8 2433312.2 818738.5 482088.5 567605.9 887524.3 660098.7 666016.9 743867.1 1196919.2 717767.4 2572801.4 2146195.7 0 1322405.2 1304330.4 1768043.7 2424740.2 759599.9 1701020.4 1319537.8 4867646.7 1146296.7 1091274 3384372 630208.3 2827831.4 0 1230671.7 1593073.6 1822055.9 1062091.3 1321287.1 2546195.9 0 1543143 1315621.2 1194565.6 1149881.4 743835.8 0 675506.4 703146 771980.2 0 1183529 761288 201565.6 867367.7 1555836.7 0 0 1074736 3683321.1 1670475.8 1813227.6 2247221 2388509 801128.7 2171213 1403156.2 1161008.8 2642277.5 589370.3 2506859.9 2172517.2 863695.1 478393.5 1757135.3 376750.1 3498380.9 762687.2 0 14829.9 2356163.4 260028.5 667401.6 241088 1161575 287813.8 1997784 625051.1 2097979.3 816687.4 1924272.9 165100.1 2491010.1 2745984.3 1857986.4 3413126 2026446.7 2110950.1 2260793.2 2707055.4 1721969.9 1219185.3 807210.4 2551172 411523.7 622211.9 2047994.1 1154209 165983.8 2304279 540266.1 1850865.7 2888015.1 1464137.3 1379175.4 1226552.7 0 893666.1 536867.5 187377.8 2278085.1 2342358.7 1552071.4 2194703.7 0 187882.8 0 238930 0 135.0586_35.2 C00854;C02373;C02893;C07894;C08492;C09240;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;Procaine hydrochloride;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Sempervirine;Methyl isobutyl ketone M+Cl;M+Cl;M+Cl;M-2H;M+Cl;M-2H;M+Cl Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;NA;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 135.0586 35.2 4;4;4;4;4;4;4 135.0645_32.9 0 0 0 0 0 0 3388485.5 1816238.6 0 0 1478819.3 553190.4 1205771.4 2287064.2 913015.6 1263936.3 3247216.6 0 0 0 0 1050832.9 1028548.3 274317.9 0 0 0 1211496.7 0 1992188.9 0 0 0 1483951.5 0 1121781 0 1138767.6 818338.6 0 2666406.3 0 0 1344384.8 1612097.7 1630042.4 0 0 0 0 0 0 0 0 0 0 4220282.5 0 1043139.9 1111392.7 0 1570894.1 1134030.1 1948228.2 1049105 0 0 853426.1 0 0 0 0 0 0 0 0 1411183.6 1608426.8 0 0 585124.7 1587006.4 0 1051106.7 2145408.6 1491441.3 0 1423014.1 0 983356.2 1706479.7 0 0 1837018.6 0 1207644.6 0 0 0 0 0 0 0 2095232.2 0 1515164.8 0 0 0 0 918535.4 1443831.4 0 1631537.6 0 1319748.4 0 1051706.1 1343527.3 0 944895.6 0 0 0 0 0 0 1378289.4 1461197.8 1060381.3 670999.4 0 0 0 0 1869151.7 631605.2 0 3895181.9 1074711.7 1084243.5 0 2935730.1 2560452.4 0 699954.7 0 0 0 0 0 0 1500785.6 4012148.1 1450409.2 1488771.8 0 1105369.5 0 0 0 0 868582.6 0 0 0 0 0 1458985.6 1144920.3 1151956.1 861982.7 1469038.2 0 0 1840154.4 3765083.8 1129468.2 0 0 0 651796.5 1224928.2 0 820430.9 0 1252513.3 0 1577901.6 0 2368493.8 1257101.9 0 0 0 1701058.8 0 0 0 0 0 0 0 1189493.5 2027476.5 935701 1023876.4 998281.7 837396.8 874781.6 0 1802610.2 0 599851.1 0 1214552.9 0 3242731.6 0 0 0 0 0 0 0 0 909250.7 1174237.9 2132661 1953770 0 0 924977.4 0 0 0 848194.9 3012041 0 0 2822122.2 0 2634054 0 0 0 0 135.0645_32.9 C09003;C14719;C14888;C15153 22-Dimethyl-8-prenylchromene 6-carboxylic acid;Methallenestrilphenol;N-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;alphaalpha-Dimethyl-beta-ethylallenolic acid;beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;()-Methallenestrilphenol;()-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;()-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid;(-)-Methallenestrilphenol;(-)-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;(-)-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA 135.0645 32.9 4;4;4;4 135.0816_51.3 146377.5 69169.1 168818.9 130842.5 115251 130935.1 338589.9 459100.9 267332.8 602008 240338 154414.1 144409.2 156584 152649.3 350605.5 482264 303737.7 614055.6 174272.7 325401.4 210393.4 377579.4 480863.1 225070.4 2469879.6 1104377.1 532254.2 315219.6 333089.4 891155.6 740712.9 182683.6 297179.1 461467.5 169724.5 401210.9 214933.9 362163.8 144653.2 136579.1 153456.6 146542.7 174420.9 604101.7 127222.3 425765.5 228193.6 73998.9 624318.2 1121964.5 167652.6 0 380535.8 501596.3 224387.9 434556.4 305000.1 342923.1 284394.3 256680.5 362924.2 233044.1 527130.4 263340.8 159898.8 171730.2 115830.1 351616.7 312815.2 304737.4 317142 199989.5 285374.6 0 2356458.3 177323.7 209710.3 193401.7 233505.3 326069.3 163371 410418.5 162610.4 280202.1 171593.1 236469.9 326344.5 208900.1 269505.2 937736.7 242636.6 0 162522.3 334875.6 285622.2 364882.1 1624521.2 205212.8 503718.6 569065.9 889158.9 483668 223926.3 73308.2 1057604.7 312362.4 32015.9 160609.8 202152.3 63484.1 367397.1 215823.2 56563.3 278429.5 466418.7 335508.9 130039.6 150489.4 290303.1 211717.6 174221.4 110894 1505587.2 145925.4 209692.7 175887.8 110769.3 85332.7 156978.7 319994.8 455508 95383.6 152107 206796.5 342676.2 154811.2 0 405586.9 154536.7 907570.6 619872.8 196508.8 474619 806633.7 247960.3 1542528.7 121865.3 1000063.5 432960.6 441874.6 284404.3 1205920.2 111241.8 611343.9 194156 642081 318744.8 545030.8 51832.7 2305032.1 102813.6 83916.3 172811.9 160401.9 293287.1 272443 147867.8 134092.2 328022 114748.3 723966.4 533395.3 998686.2 921292.4 303774.7 81633.4 294944.5 658957.9 198571.8 154978.5 118231.7 234994.7 249401 132879.3 247937.2 473218.6 255957.6 216837.4 93504.5 146834 183805.2 534656.3 140211.6 449041.8 299854.4 377158.7 117401.7 342326.2 410665.9 949943.7 1175895.7 296294.6 144494.5 143191.8 1002842.2 202737.9 95895.3 123035.6 419606 97395.1 245997.5 237746.9 315956.4 501477.3 155597.5 226268.6 214758.6 116625.2 155582.9 317424.1 94482.3 0 3183.8 131743 159036.4 283539.6 346831.1 154972.6 504364.1 126280.4 0 134655 119761.6 0 173638.2 443964.7 1850176.5 1091624.7 80958.7 0 646051.2 352754.1 324710.7 280329.6 517503.2 801972 135.0816_51.3 C14311 4-Propylphenol M-H Unique InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N 135.0816 51.3 3 135.2097_214.4 1776082.9 2377065.6 2790158.1 2795626.4 1445170.2 1315682.3 1353055.2 1940910.4 1473833.7 1790167.3 1692815.5 1892803.6 1652797.6 1945723.3 1818926 1872131.4 1855816.7 1711473.6 1973069.6 2137488.7 1814120.6 1822092 1662903 1764920.7 2014200.2 3564825.5 3454360.9 1871930.4 1767806.3 1928321 1959267.6 2491481.3 1773153 1847297.9 2886610.4 1718407.4 1637687.5 1767730.3 2318353.2 2171778.3 1954094.2 2147706.8 1571268.3 1991275.8 2382759.6 1978586.9 2149547.1 2334037.9 3213304.9 3371591.4 3410216.9 2778481 3113429.3 2882244.3 1901421.9 2490650.6 1709960.6 1866776.7 1238935.2 1275548.8 2357739.6 1712561.2 2428475.5 1899563.8 2105608.1 1865921 2373970.1 1391508.1 1123533 1553673.8 1875743.4 1853137.1 1672470.5 1782837.6 3148306.9 3253366.8 1813893.6 1711082.3 2391741.9 1678794.3 2156898.3 1474331.9 2523541 1587713.6 2064718.2 2511514.7 1990409.5 2577970.6 1620055 1580964.9 2193483.7 2279123.4 1889328.4 1816719.6 1559644 2238421.8 2146643.9 3301854 3063843.1 3088012.9 3065127 3210705.9 3331924.3 1511661.8 2192477.3 2328740.6 2186796.6 2048500.4 1737861.9 2090225.8 1442733.8 1775904.2 1400122 2235408.1 1702155.4 1812846.4 1879789.3 1778510.8 2130638.3 1671132.7 2563791 1878161.2 2022519.4 3259429.6 1945136.5 2639408.9 3138247.4 1895944.5 1710886.7 1950607.3 1581166.5 1652241.7 2226333 2113898.8 1278130.7 1882994.3 2124154.9 0 1437539.8 2114012.2 1662054.7 1894601.7 2204147 1959042.1 1857384 2309875.6 3220604.2 3189383.6 2548644.6 3090476.6 3272361.7 3173050.7 1873522.2 2140397.7 2328521 1714898.9 1618527.2 1864949 1458126.9 2141330.9 2243407.2 2146311.1 1815716.8 1389931.8 2509289 2604452.6 1433089.3 1701037.7 1532091.3 1693027.4 1442652.1 1532085.5 2011239.7 3025980 3027633.7 2332997 1645986.4 2268157.9 2236244.9 1852974.6 1365329.9 2050759.2 1680441.6 1960149 1837739.4 1379853.5 2608263.3 1640757.9 2251077.8 1412457.2 2135103 1314477.2 1822761.5 1927644.6 2132761.1 1838093.7 3257660.6 3281932.3 2860032.1 2984765 3072012.4 3076080.8 2108000.7 1593018.7 2127066.7 2197434.1 1744459.6 1981522.4 1846874 1528541.8 1779956.4 1741969.7 1867134.1 1961157.3 1937508.6 1889758.8 1492385.7 2045270.8 1800939.7 1771329.7 1591919.1 1619008 3094246 3071125.8 1193806.3 1954689.4 2021701 1997989.8 1461974.7 2118787.4 1596999.1 1640883.5 1719672.4 1230360.4 0 1557090.5 2382711.7 2325463 1561275.7 1418204.5 2908542.7 1659885.4 1738451.8 3142817.6 3080317.8 3333520.5 2326665.8 135.2097_214.4 - - - - - 135.2097 214.4 4 135.8948_125.8 1872707.3 0 1641065.9 1759348.6 2489164 2701368.6 3386605.3 3617728.9 6309570.2 1569694 4619012.7 2251382.1 2520504.9 2713371.6 2543386.7 3562659.4 4139423.2 4535877.2 2921142.7 2271010.8 3223223.1 3136380.9 2793532.8 1778053.6 3066371.6 1869028.1 2007612.8 1652495.1 1775123.1 2853157.9 3258498 3593987.6 4308934.5 3827113.8 3534112.8 2485689.4 1968179.6 2995495.8 2344958.2 2310520.9 2097763.1 2261421.9 2561890.7 2348049.6 2973668.3 3769791.9 2198404.8 3781025.7 1923017.3 1878545.8 1886721.3 1047373.5 1000042 1230460.9 1277885.8 2301020.7 1761782.5 1463704.4 1185477.6 1546717.2 2835965.7 2038143.8 1976345.9 1560077.6 1983189 2534643.5 2731236.3 1650508.7 2455632.7 2330867.8 2423149.9 2198148 2182315.8 2298368.8 1155516.4 1771644.8 2976201.7 3941704.2 3663457.8 3655413.3 2380762.4 3843585.5 5909379 3325827.3 3497779.6 3457212.4 3345978.5 3778958 4265056.3 3761234.2 4418603.8 3716078.6 3315266.9 4702448.2 4420186.2 4485455.7 4497958.7 1877878.2 2545472.4 2970943.1 1278622 1795660.7 1913932.2 3335291.9 3168860.5 2780136.3 2779889.4 2547962.2 2596047.2 3150754.1 3160155.8 3162897.2 3577120.3 3022502.3 3441124.5 2322124.1 2458934.9 2137805.9 2506348 2464763.1 2505528.8 3265256.3 2597433.7 937376.1 3402763.7 2272404.5 3626995.5 2548784.4 2568416.1 2690518 2748253.7 2760349.7 3471048.8 3294204.1 2950746.8 4083176 3990037.5 1624899.7 2743934.8 3139464.3 3116738.1 3183546.3 2953904.3 2791886.4 4155230.3 5288841.8 4476717.1 6844507.4 7192854.5 3530467.4 4391388 1380692.3 1826035.9 2941177.5 4867748.2 3317369.1 2545473.1 2359469.2 1960045.3 2941481.1 3012187.2 2664086.2 2946193 3356129.2 3005924.5 6156961.8 2124507.9 3393827.3 3406287.9 3521401.3 3294995 3463207.8 3231873.4 581517.8 396532.9 4083048.6 3239928.7 4652302.8 2389871.6 4625432.5 4552970.7 3739682.2 2942491.4 3817516 3242442.4 659282.3 4457495.8 2394421.9 3121520.7 1206807.1 459978.6 2153549.2 1371663.7 2060155.2 2135770.1 3763824.9 3096941.5 2193789.4 2729178.6 3723360.4 4358254.7 4455875.6 2564479.3 2990661.5 4999220.6 3699280.8 2970150.5 4424589.8 271365.5 1607105.2 1524498.1 2141408.5 3364354.4 4228036.9 2398003.5 3349329.4 2323240.7 3706065.3 3453946.7 2887757.1 2308280.2 3762347.2 1005167.6 4647100.2 3733124.4 4978092 5147812.6 3534759.6 3766732 2949566.3 1761610.6 3506292.9 1696182.8 2611008.3 2834728.2 2160678.1 1471309 1460436 3902304.3 2757272.1 2966020.4 571752.2 1915272.6 1761333.6 894796.2 1749965.4 3220041.1 135.8948_125.8 - - - - - 135.8948 125.8 4 136.0333_34.9 1503485.8 4230054.8 6884849.3 2507221.6 2782004.9 1898867.4 4599959.1 1758196.5 4181810.1 2286531.6 3643377.2 5535200.7 3344219.7 4540846.1 7860744.6 5699744.4 4036294.7 4880492 4015212.9 7354666.2 8672930.7 7025750.4 6851772.5 5415310.4 12650966.3 10967636.4 8530815.3 6442400.9 9545061 3921299.6 5843692.2 6059264.8 1989721.3 6514959.7 7519482.7 1589545.3 3538629.6 11718972.3 4037518.5 4064508.5 5108091 6815318.8 7549391.6 5566382.7 2673304.5 7764057.3 8260010.3 3486740.9 2440871.4 2660227.7 5179285.4 2310399 4974103.1 4559512.5 7757725.4 6233755.7 3230475.4 3537010.1 10582810.1 4369255.1 6643450.4 1997050.4 5923453.9 5521787 5028334.5 3755521.4 10634371.3 3415035.7 10014635.5 6597928.7 1484718.4 11385465.9 7366712.7 11742844.9 1914778.7 601918 8000451.1 9573245.1 6023714 7803934.7 2584504.3 7350323.6 4505145.2 5617387.1 4855098.8 7684996.2 5631813.3 3211597.4 3690364.9 4037150.7 8000588.4 2708414.1 8664192 8809048.4 4602932.8 4258179 7474353.8 2977345.5 584117.2 2827790 3764439.1 1316680 2393142.1 7843286.5 8445972.3 6843919.9 5083603.3 8634681.6 6643791 7076296 8914767.5 5688526.8 8698040.4 5250810.2 5353016.7 8820834.9 4177077.6 2385756.3 8033482 7760605.9 1928538.2 3349011.1 3897387.4 1152775.9 6869632.9 10589780.1 4748459.2 4987950.1 4070288.7 5486167.3 4872079.5 4970442.1 4001800.3 3846632.8 6037767.7 4071356.3 4614543 3420110.6 8132213.4 7150882.6 2131685.6 8824688.4 3439951.8 2860017.1 2886529.1 15857981 5211023.8 2699425.7 4421340.4 4636225.3 2171373.3 1540145.7 8021416.5 1975245.5 4794995.9 5685126.5 2675287.2 1323623.6 1348196.2 8292535.2 6743267.8 5185529.5 1302186.4 5277719.4 3623663.2 5452601.4 3616478.4 5191701.2 3843844.9 3442889.9 5622438.9 4855577.3 6429953.4 3705272.5 2891084.3 920397.4 4098330.5 12979516.2 9224571.3 8163437.5 4547448.3 3512671.1 5684301.9 5142590 6432651 4982538.7 9715105.4 4710523.5 10136420.7 10477838.8 6390475.6 6920835.1 7355981.2 7603948 11329653.6 6783413.6 3765402 4687023.6 4704051.5 4025722.5 1034384 684626.6 5117091.6 4251892.9 7663570.3 4100760.6 7645732.7 4834205.6 7669492.7 4195271 8814327.6 9425232.6 8390265.1 11779196.7 7671903.3 7178387.1 7149914.4 10756305.7 6553556.2 6265372.3 3521504.2 8512883.7 775808 2505384.9 5731216.9 5796912 5445002.6 8163702.3 3657760.1 7266883.7 10244476 7192108.7 5655312.6 3132500.2 5103869.6 4202155.8 4419235.8 5012772.8 3408043 3367600.3 7716270.6 8604857.5 2105674.5 1294355.3 1657987.6 3185058.5 0 136.0333_34.9 C00262;C01620 Hypoxanthine;Purine-6-ol;Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M_[-0];M_[-0] Multiple InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N;InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N 136.0333 34.9 2;2 136.0404_121.3 309943.3 628703.7 587206.6 289480 461151.1 884041.6 257740.2 600804.5 281485.1 473760.4 382638.8 297638.8 600732.2 582899.1 766448.7 347957.7 473137.8 497407.5 585813.6 376304.5 361374.2 430183.9 460972.9 246746.1 349887.2 448707.8 284989.4 503967.6 378795.6 334648.5 189073.8 467687.9 517301.5 330570.4 542810.7 212121.1 485025.7 526741.1 720528.3 531033.7 623265.5 485857.6 726480.6 751135 553378.8 906785.4 361588.4 340008.6 211193.1 368784.2 493552.1 538840.8 264278.5 329391.8 320156.8 739411.8 183679.5 432498.5 252802.3 413485.5 551890.3 365292.8 560110.4 628218.3 671740.5 591239.5 298159.6 297117.7 354236.2 250782.1 407587 842719 590748.8 794781 295526.5 444750.8 679403.4 561043.1 564951.6 481769.4 547982.8 72927.5 150361.3 474018.1 543539 660984.9 360865.5 453690.2 463076.1 479856.3 776050 681586.3 586242.4 604185.9 471807.5 378535.9 623106.6 226389.7 356969.9 473953.1 468015.8 369172 636389.3 335089.9 553285 504674.8 791075.1 500770.1 456193.2 391507.7 318052.4 283321.6 586734.5 425861.8 453419.8 698287.6 224965.7 467222.1 799203.9 235331.2 329778.7 401607.2 710133.6 296817 483200 589898.6 486894.4 428867.6 322702.8 708235.8 345927.5 228109.3 728039.1 323382.8 408469 271887.1 997646.7 333725.3 289090.8 465717.6 514795.5 468145.7 637939.2 301254.2 530318.6 772950.1 360112.6 483469.5 323699 262197.4 437582.7 285744.9 249731.4 584506.5 358931 458189.9 441541.1 533385.2 333590.7 221865.4 264883.3 237815.1 452402.1 788415.4 741592.4 710139.2 304927 451212.1 697145.7 550863.6 643921 604571.5 438709.9 356357.8 390427.7 633783.8 642528.4 217313.1 777806.6 726413.1 626176.3 460497 280214.3 818253.2 810547.3 424566.5 551920.6 257294.5 274844.3 441316.7 459928.8 284451.3 442150.3 599884.7 444406 551698.7 468777.2 219619 353224.2 216391.2 320246.2 249511.8 577546.5 618104.9 682226.2 550108.4 395745.9 562089.5 571751.1 217113.7 567472.6 299072.5 722763.1 480024.6 244641 836714.1 576294.1 439817.3 376964.4 694378.8 303951.1 483934 251360.2 303765.3 475955.5 839988.1 593634 215785.9 254102.1 741498.7 684394.7 702582.4 373579.1 373277.1 258675.5 643474.3 607838.9 458747.9 503295.1 363464.5 185156.8 585342.8 475368.6 344619.4 395330 435875.2 638990.7 136.0404_121.3 C00108;C00568;C01004;C14394;C15533;C19486;C19597 Anthranilate;Anthranilic acid;o-Aminobenzoic acid;Vitamin L1;2-Aminobenzoate;4-Aminobenzoate;ABEE;4-Aminobenzoic acid;p-Aminobenzoate;N-Methylnicotinate;Trigonelline;Trigenelline;1-Methylpyridinio-3-carboxylate;Betaine nicotinate;Caffearin;Gynesine;4-Nitrotoluene;1-Methyl-4-nitrobenzene;4-Fluoro-L-threonine;3-Nitrotoluene;2-Nitrotoluene M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N;InChIKey=ALYNCZNDIQEVRV-UHFFFAOYSA-N;InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N;NA;NA;NA;NA 136.0404 121.3 3;3;3;3;3;3;3 136.0485_140.5 0 0 0 324159.9 0 164877.6 398757.5 217644.3 365973.8 0 0 0 413845 294835.5 184061.7 346923.6 0 615108 550816.5 438115.8 246689.9 270467.8 355028.7 321725.5 354469.7 300363.6 178600.2 145205.1 387593.3 275400.7 670543.3 262653 212533.7 387598.1 336498.8 320534.8 274786.2 246162.6 466392.2 313187.9 402003.5 219178 187727 246336.4 318938.9 624449.8 329296.1 418669.7 499414.2 491989.2 688426.5 236222.4 288041.4 269255.4 333853.5 409585 237120.5 143934.9 299726.5 442740.9 236275.7 444948.3 327138.7 221454.7 161137.9 404131.5 282538.5 342844.9 506914.5 422863.8 134650.8 339585.7 431960.2 90247 524130.9 174861.9 130159.5 385436.4 367973.4 549088 234349.3 372618.3 383746.4 606049.2 313911.3 464490.5 738065 558137.6 266990.3 240302.9 446772 245760 394880.7 347856.2 707684.2 289815.7 503801.8 572475.2 368259.2 438068.5 421006.6 252863.2 233480 404966.5 410912.5 252040.7 214191.8 339868.3 321159.4 482464.2 190196 509040 111916.9 445856.3 705351.5 356251.1 260847.1 317566.2 365489.6 270809.9 305897.9 609937.1 102915.7 365225.5 323024.5 435763.9 606655.3 111330.1 593214.5 198437.1 535477.4 309183.7 220213.4 408299.7 367184.2 233181.4 379891.7 298268.2 121130.6 393677.9 416155.4 387227.5 486395.5 404230.9 287911.4 421012.2 308305.9 215436.8 544578.3 321256 392355.7 535836.6 593545.6 300930.3 499321.8 325170.9 190871.2 252093.7 136764.3 230575.5 210096.6 416130.6 219356.7 566160.8 328504.9 430982 300133 265647.4 165034.8 208867.1 316160.3 475750.2 343190.4 278199.3 419552.3 298191 241393.5 342842.5 830459.6 403265.7 682397.1 210354.6 421492.8 174865.1 197027.6 392041.7 418763.2 451523.5 276346.4 246567.1 338503.3 662711.5 339156.1 462982.5 311876.8 188726.1 291246.7 491203 403902.4 362315.4 313888.5 453852.8 416325 231377.6 182064 160682.5 346641.3 123138.8 678736.1 140665.8 168793.4 570015.8 213222.5 517260.3 265132.3 370548.9 462189.5 152323.2 216926.6 583271.4 197689.3 624785.2 360493.1 354426.6 312824 340950.6 234322.8 262491.1 387041 614526.7 528020.2 361536.9 362711.6 557627.4 550485 238773.7 304271.2 156538.9 391733.2 467694.6 300159 359116.4 506426.9 281929.3 289082.2 510544.3 350993.9 136.0485_140.5 - - - - - 136.0485 140.5 4 136.0517_293.9 284016.5 225516.1 309446 902374.6 1691793.5 1701034.1 1251799 242740.1 134314.9 583020.2 2011490.6 1202690.2 422043.9 1465217.6 839505.5 638561.7 1013278 693032.7 648677.2 676441.2 976047 1473449.6 852351.5 1344629.8 931724.3 1112949.5 1082549.3 474221.9 1229755.4 1653601.3 1191490.8 1363703.5 2125237.2 1152084.5 1313243.9 1410003.1 1207020.4 1660139.8 772810.1 1803405.7 757142.8 1223541.1 1686088.6 1343153.8 777077.4 778036.2 1429385.3 1135176.7 1467535.1 873562.1 1219475.3 1194836.1 1090516 800839.8 904020.1 653602.2 1590148 919768 595101.6 1348045.9 686209.7 1486542.6 724138.5 388818.3 506943.7 1599048.1 782678.2 781302.7 655125.3 971607.5 1491468.9 1173004.9 770894.6 1680601.7 666319.8 700299.4 1052114.3 578360.7 938652.4 1537324.6 1227255.1 1184909 1013424.5 1353938.1 1739790.3 833765.7 1316005.5 934898.9 804959.4 875672.1 866395.5 811594.6 889920.1 1254356.8 1713515.1 3388860.9 987345.1 791505.6 992888.8 1867575.6 1410272.8 973128.6 1309050.2 699368.5 813347.5 1089864.7 1037918.8 737425 1535453 1663854 827497 915349 706575.1 1734405.6 1512331.1 831407 1592862.6 760334.4 741441.6 1244685.2 778120.2 694130 885431 1308323.1 655231.1 1719705.2 1470356.9 1705945.7 976321.9 759989.5 819886.8 755734.8 821958.5 737162.8 790278.7 583194.9 960507.7 2724277.9 759133.3 1603271.8 923498.8 983872.6 735554.8 771641.6 711538.8 1824022.5 922635.3 678864.9 996865.8 1003992.8 1408750.6 810797.5 811653.1 722928 534069.4 824447.8 949854.6 783631.9 860747.4 759198.2 1123439.6 843239.1 909130.2 599591.2 503820.8 1136831 1045098.3 684223.1 992841.4 657343.8 1596970.9 891428.6 430309.2 804880.5 701339 1921638.1 1280630.5 775502.9 2890244.5 829043.4 899733.4 1170753.7 1804667.7 1287000.2 2102813 2016622.1 902820.7 983954.2 589063 1706968.5 876065.6 1122791.4 1060697 2358401.6 1937997.2 667272.2 1159700.4 1075970.5 963602.1 983719.3 1402781.4 1017727.6 460557.2 2231985.5 788023 476267.5 1011105.6 884657.5 898807.2 1060731.2 529769.3 979406 740357.4 927431.6 1229303.2 909790.9 633800 760792.8 1036832.7 968692.6 2147150.4 776497.4 770052.1 936140.4 1441517.5 1456584.2 1483934.7 877383.6 1539379.8 1736836.1 2208025.5 1422496.3 791785 661083.7 2949393.5 1336560.8 753561.3 1556433.6 691025.1 1376938 619828.5 814166.9 596695.9 763817.6 863241.1 1508347 747680.2 136.0517_293.9 C07054 Isoniazid M-H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 136.0517 293.9 3 136.2771_209 0 0 0 0 0 817485.8 919652.8 3260824.7 676720 0 449403.2 0 0 1278830.9 734803.9 2025592.4 2228639.7 0 567018.1 0 0 265810.9 1091588.5 192444.6 0 0 0 68764.9 356676.7 0 0 2311432.2 0 0 0 161133.2 1723624.1 548819.7 661554.2 603397.7 54662.6 34727.2 0 990117.3 127250.7 63054.9 702454 198309.5 0 0 0 0 0 0 163474.8 142525.1 296064 219523.5 2351247.3 407193 142877.7 839623 218810.6 201503 173242.7 1033634 217346.8 525025.5 0 59541.9 572805.2 0 398160.3 922911.5 0 0 359322.9 386646 753230.4 751697.8 826203.7 1955562.1 159518.9 515908.4 1761751.1 1114236.1 2605808.5 236968.3 0 1217196.2 614114 0 323131.7 707699 2151671.7 177303.8 458198.8 3329336.5 0 0 400851.1 0 0 0 800350.9 736739.4 108269.1 392555.8 999619 311002 3536061 0 1113630.7 1858184.2 584857.8 778656.5 75124.8 409074 137463.1 428490 299314.1 168049.9 563540.4 0 601433.2 167212.2 611319.2 682039.5 428832.7 68591.7 1677707.5 70149.2 94687.8 0 2904055.9 734973.3 888024.9 0 526598.2 965223.3 661424.3 2699504.7 122412.6 111704.2 547128.2 178256.9 1697381 665944.2 1172563.4 1220873.6 221325.3 224793 282321.1 475160.2 0 1143072.4 454595.8 0 0 483994.2 514441.3 560670.8 0 0 209261.5 1136686.1 0 0 637819.9 0 0 0 147021.4 620800.1 204862.8 190806.9 0 233015.4 457392.5 826345.7 2068327.2 1141740.6 0 970786 0 597531 257189.2 4072177.8 186725.2 0 2759146.4 0 1791388 603024.9 1034145.2 187025.4 481527 283690.5 777285.8 1163958.9 699587.3 298023.9 658008.3 0 1321010.3 1016796.8 0 0 265832.1 0 0 750336.9 696975.1 4645254.6 0 0 0 182497.9 0 0 421477.1 0 1447593.3 452294.9 0 166594.7 1387509.5 178454.1 0 1008330.9 1172622.9 717604.3 912391.2 0 0 366637.3 407785.5 643286.4 0 0 486245.6 1184601.6 350943.8 257080.7 226325.6 281689.9 449671 136.2771_209 - - - - - 136.2771 209 4 136.516_221 0 647015 0 0 291331.1 760933.9 1526453.3 1937326.5 192857.5 603349.4 265523.5 1004772.1 462656.2 216466.3 306285.4 1102389.4 724634.2 731545.4 764127.2 1718540.2 2295213.6 1403137.3 43648.6 487889.2 1874027 9223.7 830698.4 1915703.8 5105129.3 221146.7 457526.6 525522.2 851907.3 444530.2 790769.6 2378305.9 874998.9 0 444144.6 2033431.1 1347098.3 1164109.1 377550.7 246713.6 801494.9 619334.4 851795.9 212592.7 2378854.7 1472370.6 2001360.5 1938406 3740388.4 0 203171.3 1117497.7 940606 4326736.5 657080.2 484519.5 1164504.9 559376.3 1920100.3 1546895 1925579.7 832168.1 193537.5 165689.6 522589.4 536835.2 1284068.4 152857.4 1121408.5 438256.3 0 0 779488.8 1094833.4 2546496.5 253154.6 1059098.1 255658.2 340851.9 229879.6 842114.7 147745.3 931537.2 372651.4 1519490.5 232742.2 518148.3 1229261 846914.8 1141190.7 209137.2 288316.9 324733.3 0 0 0 3398841.8 0 0 353920.8 911278.6 377070.1 363288.7 407869.3 378573.2 355020.9 379761.3 402825.1 387490.1 401838.9 350331.4 1118648.4 982868.8 317559.7 330505.5 362918.7 609217.3 319925.1 404475.7 0 348298.8 1087299 1562618.9 749207.1 1173684.9 318073 363695.9 580531.7 1356788.7 4009311.8 704492.3 453679.7 2907019.2 1657370.3 0 0 824111.5 994285.8 665845.5 578879.3 2057483.6 2978007.8 0 0 0 1721108.4 1664694 825632 0 761916.7 0 742210.2 0 158232.8 0 0 1091130.1 1403030.2 0 0 490072.6 0 0 0 0 0 0 0 171420.8 1517667.1 1861316.3 220963.1 0 448431.9 0 0 0 179438.2 0 0 0 0 249861.2 0 223171.1 0 369169 0 0 0 0 289378.1 3919466.4 2058814.9 715749.5 781587.3 1516093.2 267734.8 0 0 390909.2 1566386.9 0 149910.8 371777.8 0 1589276.2 0 0 1643073.9 758830.3 0 0 752995.1 0 0 0 1103679.1 0 0 0 2443009.3 871769.5 932886.7 0 3009190.6 0 0 0 0 0 0 0 0 0 0 191743.2 0 0 0 0 0 0 136.516_221 C04201 L-Tyrosine methyl ester 4-sulfate M-2H Unique NA 136.516 221 4 136.6336_218.3 742173.4 1758577.3 0 726035.6 15630.9 1035174 973750.9 220775.1 708239.9 1459446.3 108020.3 63026.5 84657.2 254634.6 108358.5 89343.7 85523.8 84502.6 405310.2 204613.8 47746.4 163688.7 128675.7 141373.8 212749.2 143087.3 137358.7 355534.3 371419.1 212818.6 102547.1 350963.9 158574.5 129608.2 181219.9 144589.4 166411.4 211653.5 258308.7 228172.8 224462.7 280631.3 154834.4 205296.8 314100.9 259223.1 227230.6 240159.7 277995 265008 196343 216122.3 912147.8 502855.3 526021.4 563902.8 416178 394485.6 0 212265.5 592701.2 454126.2 578276.3 457254.9 667073.9 221774.7 553680.9 0 0 0 332942.8 298498.9 146705.4 445542.5 0 0 148381.9 220163.4 336444.8 26372.9 508500.7 401462 98023.9 0 482116 369372.7 372443.1 42657.2 129356.7 0 318012.5 564224.5 66921.5 308864.3 0 274195.4 0 0 0 0 0 0 0 0 194103.8 184444.7 0 180884.5 0 157349.6 0 210836.5 0 0 0 840381.9 0 0 152205.1 0 205353.3 0 0 0 0 0 0 0 0 0 0 0 0 1409823.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074413.5 0 0 92952.3 79937.1 0 0 279197 0 0 0 0 0 0 0 0 0 0 0 74409.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.6336_218.3 - - - - - 136.6336 218.3 4 136.6414_151.8 0 0 158583.3 0 200124.9 180423.9 247828.3 209469.6 193086.4 134214.5 244415 117907.3 170638.9 199287.2 163015 235725.2 225002.9 180849.8 241697 256378.1 174193.8 235017.2 250414.3 225546.8 131576.8 0 0 97639.2 142253.1 242834.3 243844.8 212893.1 106051.7 196336.5 104419.1 99872 174049.8 178975.5 204449.6 359249.2 222991.7 170877.2 322792.6 238670.6 405250.7 173493.2 353105 197155.7 164126.6 105932 0 0 0 0 266224.9 221164.9 198955.2 112056 334600.7 153347.5 125863.9 148642.8 224663.1 305338.9 230708 175478.4 257799.8 243503.2 272498.3 341838.8 197915.5 161399.5 123047.1 334472.4 0 0 192928.7 100424.1 131407.1 89598 257313.2 124166.2 222013.7 244836.8 280087.1 180112.7 162047.1 289071 179632.6 200349.7 190227.9 211293.6 211251.6 183869.7 142821.1 219074.7 90080.3 0 0 0 0 0 0 220550.7 171308.6 214381.5 126953.9 178576.2 496427.7 216829.5 191898.4 223794.1 175830.8 333995.9 138743.1 192177.1 201625.4 163304 148245.1 204018.1 261438.5 273702.6 183344 111827.9 171732.9 216746.1 130096.8 242023.4 248565.3 188291.9 198994.6 198028 147246.9 159890.3 173040.6 128725.3 145232.5 150101.8 227758.3 279574.7 267974.8 164172.8 228555.3 165642.7 267944.8 162625.4 0 0 0 95343.6 123563 135724.7 236201.7 184466.9 308299.4 182704.9 254143.5 189920.4 253762.3 77823 157281.6 256932.7 155077.1 185399.3 209969.6 148697.9 116426.8 195191.4 188981.7 250669 124372.8 154781.4 254219.5 159244.2 175345 196813.1 236117.6 217657.4 341970.1 249549.3 226511.4 285918.2 230882.8 298675.1 136122.9 206901.3 280841.8 130753.1 320683.1 251628.5 249802.9 197343 241439.9 228303.9 319985.8 163512.2 41617.2 97304.9 149886.8 0 0 0 109926.2 171349.7 179435.9 286411.3 181913.7 201880.1 252015.8 168509.1 157163.2 291582 201333.1 261882.9 232674.6 328220 258017.4 210866.6 138879.1 261337 292063.6 222178.6 0 0 185357.2 211140.3 227571.5 149194.6 241440.5 276962.9 188480.6 211751.3 271890.8 239130.8 74718.4 205387.9 124347.8 134904 131365.1 265982.7 270388.3 253374.7 270293.6 71847.5 94673.4 99051.6 92100.7 136.6414_151.8 - - - - - 136.6414 151.8 4 136.6916_212.7 815536.8 753013.4 1479561 1035024.1 1126334.8 1037316 616741.5 822886 858856.4 632620.1 967887.3 577653.6 515794.4 516070.3 728415.3 646608.8 889583.6 792879.9 1041851.6 904423.9 3572625.4 1136582.4 610303.1 494757.8 334442.8 396943.9 4823461.4 1037624.9 809565.5 579060.2 720041.2 612243.5 497974.9 360654.4 274042.7 432663.9 889372.6 977414.7 367216.1 432343.5 819945.3 516075.9 764666.8 458962.7 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303026.3 373242.8 379124.5 440065 350837.8 418856.5 257107.5 1305666.9 873510.2 350886.5 273197.1 416239 862651.8 233660.7 211766 1131197.5 450900.3 309947.2 384852.5 504541.8 745617.9 172399 478055.4 817927.3 499970.1 348759.8 743329.6 310120.5 405141.6 488780.7 453630.4 647967.9 548369.9 490296.5 271349.8 426612.5 354501.3 324921.8 994057.3 601226.2 971873.6 961524.5 932588.8 457287.2 257358.6 350706.8 286272.7 686016 1464337.4 330771.7 451632.1 403692.3 436461 503532.9 453619 363390.1 300798.8 679472.7 917852.6 447025.3 404158.6 550580.4 825376.1 1600953.4 1292280.2 411596.8 323592.1 353303.1 560059.6 329730.8 368775.3 687549.8 282208.7 321509.8 354809.3 344062 316300.2 348893.2 302075.1 242036.2 1226166.1 1095632 1229114.2 284619.6 326498.5 511506.4 286763.5 527064.2 1226549.7 407345 872021 924241.2 271542.1 370623.4 933410 710971.8 1014921.8 236281.6 573618.5 455160.9 237520.2 976592.6 309000 603426.3 414591.9 176323.1 627133.5 462934.5 1024499.4 713149.5 799509.8 510292.9 1111702.1 879990.9 556216.7 1283091.8 501283.9 1323181.7 719661.9 699576.3 523568.7 1078399.6 548096.6 951305.7 911700.1 251229.9 367789.6 385206.9 137084.6 859890.7 590781.4 916834.3 932342.6 988905 228034.5 887348.9 256635.4 260202.1 745594.3 313919.3 223589.3 623680.5 1276314.2 682488.4 1102558.7 330543.8 1280983.7 552877.8 939135.2 360214.6 608324.5 516841.8 669279.5 119167.6 550702.1 561892.3 724501.7 76778.9 268067.5 206366.8 654455.8 433316.1 285549.6 561703 136.9912_295 - - - - - 136.9912 295 4 137.0244_188.3 3810224.5 2364906.9 2521425.5 2704313.1 2631987.5 1983822.5 1475883.5 2242596.8 1394251.1 2202173.5 2054399.4 1470013.6 1045435.8 2084958.9 1467324.8 917813.5 1003250.8 863008.7 1998938 1263430.7 1391685.3 2144148.1 1829424.2 1208594.3 1919770.9 2425304.3 2349603.8 2213535.7 1941607.7 1712117.8 1507892.1 2080828.7 1789676.4 2421025.4 2488671.6 1792162.6 2267240.6 1464723.2 1291472.4 2157604.6 2066117.3 1197568.6 1929452 1635094.4 2488952.4 1943490.7 2012335 1690625.9 2446961.6 2568148.6 2069268.2 1475271.1 2050706.9 2194908.3 1650038.9 1684039.5 1867125.9 1727606.7 2459011.8 2233221.7 1651849.3 998581.4 1750050.7 1425594.9 1797555.6 1809343.2 755699.1 2072382.7 2068269.8 1518055.9 2328200.8 1471319.2 2352847.7 2542132.6 2547351.1 2484139.9 2658234.4 2904280.7 1763035.6 2209112.7 2008541.5 1894690 2453783.2 2499981.5 1544773.3 1079643.5 1840347.1 1657064.9 2114173.2 2337911.2 1483011.1 631997.3 1255165.2 1833477.9 2160116.4 1747890.3 3097138.1 2647686.9 2995877.3 2081438.4 2174312.6 3096360.2 3404246.6 1745973.6 2507427.4 2701261.6 2328878.6 1309650.5 2194809.6 1821647.9 2131951.8 1902816.8 1937131 1624926.7 1498525.2 1942779.4 2098434.4 1934380 2122331.6 1952588.6 1799657.3 1150547.3 1348730.2 2794641.9 1711065.1 1986685.3 2120222.9 1673057.2 2268472.4 1890370.4 2070139.6 1347237 1720891.6 974571.2 1752337.7 1994868.7 2389273.1 2352104.6 1273151.6 1374547.1 1580203.2 1441212.8 2064731.8 1276620.6 1568631.8 1670547.5 2647394.7 2270999.1 513110.1 1316553.4 2207852.4 2512257 2380758.9 2000380.8 2267414.6 2068518.7 1484025.6 2088985.4 1586992.1 1980740.6 1772908.7 229297.2 2146879.3 2403342.7 1039148.1 2539542.7 2167937.8 2111466.9 1264660.1 1314890.3 2303611 1557217.9 1937587 2703808.7 2832655.8 1649274.8 1731249.7 2258335.8 2131437 2118349.1 1809205 2644815.5 1630672.1 2022857.1 1362460.8 1513952.9 836732.4 2043286.9 2474410 2421752.5 1199422.7 2357509.7 1396694 1923946.1 2088367.8 2069773 2856872.3 2874532 1119113.3 1762309.8 2363079.4 2734872.5 1860855.2 2062325.6 2389253.9 1358698.7 1435754.3 1399211.5 1251234.8 1978336.9 1569542.1 1518563.4 2003022.6 1321189.4 2509006.5 2037002.6 1899338.9 2049433.9 1890447.5 1828332.7 1438507.9 2262560 2503375.4 2522449.5 2093442.8 1391818.3 1603677.1 1981741.6 2279045.7 1553252.2 1780494.5 1994409.9 1959889.4 1800632 2152002.5 1760970 1888549.5 1644810.7 1867155.7 1252193 1805990.9 1365867 1649000.8 2580720.7 2592801.8 1653495.6 4738393.7 137.0244_188.3 C00156;C00587;C00805;C05585;C10832;C16700;C18316 4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;Salicylate;o-Hydroxybenzoic acid;Salicylic acid;Gentisate aldehyde;25-Dihydroxybenzaldehyde;Sesamol;34-Dihydroxybenzaldehyde;Protocatechualdehyde;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N;InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=CLFRCXCBWIQVRN-UHFFFAOYSA-N;InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N;InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N;NA 137.0244 188.3 3;3;3;3;3;3;3 137.0356_175.2 696449.5 870024.9 711809.2 662935 495003.4 797552.7 673845.2 606156.4 391580.4 853465 466875 963166.8 761183.7 764939.1 951820.4 581364.7 527255.5 713103.7 819790.7 1119987.9 572730.2 667635.4 708402.9 621957.1 834508.5 812811.3 790198.7 875599.3 856317.4 803572.8 588243.1 797609.6 407055.9 883173.8 940541.2 821193.6 729940.4 663758.8 715858.6 713897.9 528355.8 554973.3 709970.9 683547.2 600676.3 657308.7 631354.7 804871.1 734321.1 522823.8 612493.7 471246 622030.6 663800.5 527162.3 808324.3 689133.4 662804.8 487466.3 586094.7 908101.9 742990.2 681938.7 696602.3 644420 872423.6 906033.4 489828 828847.1 843798.1 796925.3 633445.6 878960.2 780559.5 640694.4 769455.2 941261.7 820037.2 741646.7 937524.9 672782.8 918491.8 736880.7 586271.1 667717.1 487883.2 554905.2 683392.4 726723 522352.6 782425.7 559983.3 717163.3 582370.6 821262.8 317147.3 1024839.1 731163.8 724140.1 739200.3 938356.6 715773.6 877089.1 743092.2 780200.8 717559.3 867188.4 532493.9 654763.9 713641.4 644590.1 516135.7 529655.7 620226.6 372494.7 627328 804274.1 627627.2 585552 751007.4 639968.7 879628.4 798500.9 492606.7 523164 773921.7 854074.5 801394.5 840055.1 702543.4 577595.7 734780.6 722397.1 580194 710573.7 701297.1 575672.7 862705.3 858602.7 885906.5 653706.1 374604 649280.4 730931 805152.2 837287.5 601034.3 642810.3 546506.3 656892.6 571384 648147.4 616654.3 703630.7 639466.7 921892.1 650065.7 853286.1 797418.4 674266.5 601976.5 719915.6 922555.3 918648.9 715784.9 907232.2 524941.8 862555.3 553409.9 1034716.4 829794.8 564833.3 753441.6 601920.5 496980.5 923441 572579.8 731796.6 842851.4 601900 767891.4 845371.7 554845.7 869740.5 710408 722207.6 819640.4 659343.5 797638.2 657335.9 562873.6 391496.3 821678.1 797050.4 650441.5 761401.5 683641.3 686802.8 318257.5 481915.7 420294 428371.7 701485.4 793516.1 883160.3 711108.2 779050.6 724603.4 821750.9 901273.5 396361.9 805187.8 740648.3 755003.2 819019.8 591479.9 413108.9 647172.9 743821.4 805916.8 875720.5 785593.9 590438.5 689600.5 866032.3 847573.9 886141.4 894080.2 323235.3 720582.2 774857.8 760188.4 719826 551343.3 685048.6 919700.3 647203.2 779800.3 675956.2 696398.5 856694.5 692190.8 863004.3 567403.2 757366 680288.9 683916.9 137.0356_175.2 C00785;C02126;C19345 Urocanate;Urocanic acid;4-Nitroaniline;p-Nitroaniline;4-Nitrobenzeneamine;para-Benzoquinone dioxime M-H;M-H;M-H Multiple InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N;NA;NA 137.0356 175.2 3;3;3 137.0972_49.9 594257 753007.8 393038 615584.5 270728.1 342398.1 274839.1 333098.5 208255.2 312950.3 257063.6 168618.6 156770.1 380259.4 245171.7 610244.1 343365.8 146638.8 225600.8 432957 208211.2 440351.1 240008.8 394214.4 275942.4 0 0 233877.4 414660.9 215128.8 585158.2 312656.4 398671.2 210400.7 99379.2 334632.5 654101.6 214841.4 429733.5 278061.5 199896.8 752572.6 235410 494913.5 244799.1 330778.6 663370.7 591294.5 327851.3 738996.5 2458938.5 0 0 0 236841.2 313813.5 170543.1 560542.7 189891 374467.1 314786.4 296082 333492.7 257829.6 349912.7 109415.1 883863.2 386997.1 106371.2 189940.6 144266.6 44952.8 178583.5 208313.2 0 839396.8 402502.3 199266.8 164696.4 434020.4 1006654.3 293878.5 190351.6 236823.8 599266 406125.1 610589.1 60047.1 102036.4 152437.7 959656.1 707413.8 932647.8 763002.3 277065.8 90623.8 86053 649176 1511627.8 1368255.7 1257068.6 1256998.5 0 361921 352969.7 287544.9 779167.7 558662.2 229861.2 656590.5 286978.3 543290.6 180524 274382.7 141018.2 140883.6 577423.8 60404.2 591007.2 373154.7 428571.9 148946.8 156181.7 0 63076.2 185502.7 458913.2 218498.7 142247.2 567791.9 0 393250.7 156249 617685.5 0 276431.5 604081.6 0 332022.6 190863.3 583162.4 192653.2 193610.6 354083.5 698008.8 377833.5 0 0 1105287.8 548259.2 213179.5 1116239.8 1568731.1 3202.5 665455.6 60757.1 271047.7 449006.1 350595.2 236463 195077.9 500989.7 277832.1 428251.5 730872.2 679937.2 347640.5 103746.7 511346.6 213346.3 287870.6 83227.4 563247.9 0 0 170740.5 127892.3 170245.1 35547.4 449254 564947.9 284422.2 721925.5 100115.8 612792.3 429565.6 219438.2 175072.4 61616.6 92551.1 500084.2 367771.1 1569569.9 349796.2 227359 410154.9 0 776198.1 424013.8 0 658315.5 902261.5 198835.5 345732 120405.1 143277.5 259599.7 111119.4 228164.7 372869.3 298445.7 412580.1 340765.9 719723.7 126388.2 131098.2 200411.1 130166.2 223096.2 191106.4 329497.7 561160.8 0 2052708.1 411955.8 352574.8 277240.7 181988 409093.4 377539 1026792 478853.7 230025.2 360685.8 0 128822.2 274660.9 738819.1 321473.9 147609.3 382987.6 678925.8 348998.6 0 0 476888 836355.5 137.0972_49.9 C08499;C14743;C16323 Nona-26-dienal;26-Nonadienal (2E6Z)-;Isophorone;113-Trimethyl-3-cyclohexene-5-one;36-Nonadienal M-H;M-H;M-H Multiple InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N;InChIKey=HJOVHMDZYOCNQW-UHFFFAOYSA-N;InChIKey=FIDBXHOCOXRPRO-CWWKMNTPSA-N 137.0972 49.9 3;3;3 137.8919_134.1 269056.4 0 0 248023.2 322895.4 671362.7 792615.2 526250.5 1335053.7 971040.1 886823.8 916366 692411.5 555871.6 783797.2 794211.5 614390.2 752054.1 892282.4 639388.4 736675.1 582471.3 726019.6 649905.8 611783.7 0 248596.9 526683.3 706754.2 784260.6 610737.3 924021.1 706546.7 829890.8 691025.8 375374.3 519624.6 707204.9 829831.6 539725.1 414563.2 304132.9 462402 634663.1 665336.3 738556.6 769165.5 984129.6 294938.7 337721.9 0 0 123944.2 229709.4 551681.6 529744.5 646037.6 559087.8 431639 514701.3 597642.5 615650 348335.2 508185.2 361972.5 481571 720648.3 532572.1 507471.2 621342.7 372256.6 523544.7 455116.3 595746.5 0 479340.7 320649.8 794997.9 858979.4 872788 787618.5 789510.1 1408435.4 604179 684209.7 797235.4 793943.2 801471 893292.2 890918.5 1021195.3 757549.5 718911.9 1050231.6 972003.7 1022342.2 1024440.6 457512.5 312340.7 534384.6 351959.3 478684.5 522935 755575.8 746630.1 665647.8 691610.5 606197.1 630612.4 732573.4 726318.7 748045.8 799744.4 694282.7 773516.2 555891.2 591790.4 532007 582708 598042 616242.9 732756.9 615229.2 300346.6 761068.6 579212.3 444499.8 613995 599536.8 632988.4 627181.7 618641.8 789154.2 710828.9 717462.6 876215.7 592226.5 532909.4 651395.1 716767.8 701336.2 712036.3 667311.7 684226 895307.4 1245824.8 1078718.5 1696533.2 1765356.3 985996 1251804.4 434636.7 781161.7 757253.7 1521255.2 478872.4 686947.6 612684.6 518827.8 785280.5 669303 669108.3 591390.9 761473.4 770392.8 850484 648006.8 334601.4 692738.1 789702.6 483482.9 563007.8 763792.2 356522.2 312023.1 718314.1 538589.2 623457.5 524245.9 780422.1 509894.5 921371.7 630018 360905.1 505187.1 230569 674511.4 834944.1 973929.9 489679.9 530184.6 388015.9 562924.7 831152.6 257270.4 616831.9 1276998.4 1287131.7 523219.2 825343.5 741244.3 659643.5 471978.8 1223625 1419245.3 459345.4 251816.9 431975 396327 892329.2 952507.2 810445.4 426887.4 892151 481435.6 739750 471078.2 583327.6 504330.7 979580.8 495594.1 304374.1 398811.9 765163.3 928005.5 961425 926760.4 893052.2 348044.9 999284.6 414252.8 566817.6 649667 527598 751898.2 629477.4 748991.8 267386.2 651718.9 752327.8 1016964.8 927696.1 944217.4 387366.2 337972.4 333901.9 739123.3 137.8919_134.1 - - - - - 137.8919 134.1 4 137.9062_208.9 856008.7 2668103.9 3766410.2 0 0 160881.6 104089.4 93966.1 117548.2 0 600455.5 0 520141.8 1944742.6 607286.8 86653.7 70053 2021713.7 134039.9 0 0 134839.1 644158.5 100979.7 269247 0 0 604358.2 120393.1 1219330 932592.6 492364.9 0 0 0 316827.4 35196.2 287523.5 924177 1578078.1 122537.9 109667.9 0 275710.5 549601.2 146640.8 575273.1 210058 0 0 0 0 0 0 178193.9 176474.4 467061.5 152325.3 610310.6 290842.9 1097021.1 990330.6 177196.4 173082.3 197403.1 132018.4 1788868.2 124352.2 586766.3 489867.2 953592.3 0 152726.4 1588554.2 0 0 169115.5 555010.8 173421.7 122182.6 94136.5 102598.9 199787.2 2268780 406744.7 1238314.3 217141.3 243879.2 336109.6 512653.4 1133401.9 623096.9 546020.9 335613 89871.9 1248421.1 4562699.9 0 0 0 3740508.4 0 0 296941.9 187671.8 172177.8 219442.5 195387.9 799364.4 293283.5 133670.2 0 1773742.6 189357.2 166095.9 169311.4 651402.1 364441.2 191039 2158712.2 796486.1 1795285.3 1008239.4 0 201587.1 289975.7 0 702144.3 372676.8 192184.6 1362125 553931.9 208402 0 557702.5 101211 221365.6 0 108386 173729 871257.9 1260855.7 230022.4 135540.7 400518.7 270567.9 363881.7 1250342.4 0 35121.8 14779.7 58346.2 0 180600.9 0 0 2282543.2 78157.9 0 1534597.8 1237122.5 353440.7 478289.5 0 96245.5 0 3049641.1 257728.3 526547.2 0 0 0 38058.8 118280.1 46596.5 13877.5 0 1204982 92190.9 1202658.7 0 1427534.9 0 340349.6 1352576.8 0 61181.1 0 56965.8 0 666085 0 2271798.9 108124.6 2281853.4 894778.3 0 0 453683.5 825479 0 861929 810709.4 0 2016297.6 163790.7 168835.5 0 0 0 113566.2 833014.9 1839066.9 0 4060609.2 533837.1 0 173531.1 905389.3 30964.9 44504.8 173294.3 279202.6 232070.9 0 317016.2 904544.4 75532.9 0 774139 478844 367113.9 0 0 0 858804.7 245036.9 1255262.8 0 0 176680.5 0 222675.4 257464.6 253002.7 244175 360145.8 137.9062_208.9 - - - - - 137.9062 208.9 4 138.0197_139 1493885.3 1438831.1 747706.9 758790.6 1486131.4 687149.7 1318572.1 1275545.8 308620.3 593674.9 1670699.8 2204187.8 2583056.4 1352390.3 1807716.3 1513440.3 1664930.8 2137917.5 684950 1198522.8 528769.9 725338.9 455018.7 1447123.6 1231457.7 1587634.5 695559.9 1311460.2 811983.9 744810.8 850922.2 1130435.8 1502757.6 1407898.8 2507972.3 1932943.9 1902954.8 1718077.3 1228804.7 1423186.5 1090084.5 881011.3 1089615.8 613102.7 1048066.5 1189041.7 659217.2 1137645.9 1039988.5 590371.2 921458.6 1017670.4 796213 2087503.3 457718.6 1076845.6 1009832.4 722547.8 1012296.8 2049196.4 1528564.7 2302611.9 1210851.7 271184.9 1705389.4 871978.9 904079 464961.3 1878984.9 1270552.5 1504194 1620264.9 2382569.8 1445855.8 804523.6 975809.2 2143738.3 625598.1 1747648.2 1307244.5 1259443.4 589319.2 1169739.4 2277366.7 1423681.2 1294082 594048.9 1205392.9 1143128.9 1027119.4 1971607.9 1404728.6 453310 639021 1141602.4 1434752.6 511753.2 1107526.5 1252286.4 1261247.5 699869.4 1204741.3 1087941.7 1393530.8 1508700.5 1625231.2 1954555.7 1274840.2 892161.7 2444495 1440782.4 1235768.1 603652.1 1295079.8 825521.4 593370 1033094.6 1218622.8 1089660.8 536871 469543.1 794200.3 1187764.2 1903361.7 1180884.2 2097326.4 1310965.3 1012053.6 553986 1691428.6 1656215.4 1527120.4 582526.7 1214046.8 2478864.6 575777.7 1099994.9 1118175.7 1267119.9 1543685.7 1696894.4 973504.6 524282.9 674180.7 746288.5 724157.5 1284923.8 782160.3 1415157.5 1094472.4 1166237.9 353655.7 538019.8 1527062.2 624873.1 1118759.8 1294754.2 1844088 649266.5 1508430.1 1335026.7 1245909.9 582163.5 544238.4 1208615.2 578954.2 1337151.9 751086.2 1741355.2 1066419.3 1376950.6 2156880 789068.8 1410674.8 1551486.7 877079.1 957785.2 731616.4 1535986.9 2478838.1 648853.1 1965238.5 694542.6 1119804.7 930517.5 1143372.2 867875.9 2050927.6 1837025.8 1277192.9 1406801.1 2327507.5 903699.3 1634266 956914.9 556510.5 969530 2489729.6 1135006.6 975543.4 1154289.6 869367.7 428027.1 1205979.9 1423375.1 438979.5 873083.4 1264235.9 1549730.9 761322.3 1511936.2 2301226.2 540348.2 1428102.5 531958.7 2149181.7 1482493.1 1335340.6 1045027.3 1067683.7 1063109.5 1713204.8 1943935.7 802751.9 0 978213.7 1906638.3 1363198.4 616612.4 1635483.1 478238.3 1137856.2 1469961.4 1012190.8 1784642.5 2446913.7 585420.1 724817.7 898979.8 1690597.1 2288825.8 1996587.9 871230.1 1036592.2 504782.4 1021281.6 1551003 138.0197_139 C00870;C01020;C01988;C14418;C18620 4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene;6-Hydroxynicotinate;6-Hydroxynicotinic acid;2-Nitrophenol;o-Nitrophenol;3-Nitrophenol;m-Hydroxynitrobenzene;3-Hydroxypicolinic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N;InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N;NA;NA;InChIKey=BRARRAHGNDUELT-UHFFFAOYSA-N 138.0197 139 3;3;3;3;3 138.0197_294.1 2068807.9 529907.3 1587119.3 724493.5 1466379.3 756432.8 1231600.2 246482.3 837174 668752.5 1601519 611669.1 1575385.9 759730.5 618114.5 1150937 669719.2 899231.6 1087829.9 832315.2 752239.6 1415269.1 540253 880014.5 983215 1367091.3 1364222.7 1187935.4 1452989.6 903183.5 1490092.8 577606.9 1411079.4 1469922.4 1791601.4 988277 1151170.7 1568539.7 645779.4 553563.4 424047.1 1039326.9 393897.9 608178.3 984857.2 310028.8 699033.6 617142.2 612424.8 579632.6 592026.4 768117 1139937.3 1211765.1 745639 1230784.6 965846.6 351713.6 623728.8 628449 1079533.3 1505200.7 1785251.2 576466.6 1617006.7 1228699.2 502942.3 1589940.3 1126760.7 989289 1345174.8 1665653.1 1288117.3 1336572.3 699276.6 1032853.7 873874.3 630984 726243.8 545669 746232.1 1293193.4 426291.6 511763.3 642602.6 723445.1 599761.1 703810.4 603260.5 1125192.8 678456.9 358978.8 845135.7 620151.6 1184886.8 388170.4 634343.8 702334.1 1269464.2 1544604.1 1035506.4 1463232.2 924002.1 962837.5 1727189.5 916313.9 819484.4 1006391.8 692323.7 842070 476490 1394348.4 722077.9 1232183.8 2008218.7 633761.7 1025358.5 667107 1554157.4 769888.4 460843.2 1032922.9 558307.5 538498 1253093.8 745837.2 634539.6 755161.6 659516.9 1549881.5 519117.2 952089.9 655465.5 923299.9 1047270.7 549285.6 636476.7 1973587.6 508276.7 891737.7 732860.6 667127.2 668453.6 703017.8 476277.1 521637.1 498808.3 841956.8 1596943.1 1031831.9 620733.5 557365 411368.3 1253279.2 400568.9 861810.6 666526.6 530206.4 423527.9 765637.5 373938.8 423862 924807.2 532976.1 640381.6 1518979.7 1085895.4 656292.9 1053561.3 1244434.5 1394178.6 634574 824169.9 939025.2 656658 922127.8 2266315.5 783449.6 479187.3 809554.8 1151051.5 1142654.8 790859.6 994979.3 526595.5 1004635.7 2274588.8 1198374.1 641134.8 1083722.9 1040955.1 584945.2 1567358.2 1539008.4 1529591.2 1146982.8 934111.2 1016060.2 1018033.3 821254.8 503694.4 950683.9 2046358.4 1372661.3 280695.4 833463.7 710158.4 716210.7 585329.4 1077569.3 837524.2 791474.5 1794866.2 656687.4 1522734.7 925773.6 1160712.7 1418971.2 868937 515562.3 1141151.4 1020233.7 433137.9 593847.8 940840.8 1622330.2 1002964.2 427557.7 1722491.9 629972.8 629723.1 1606007.9 600303.9 1449587.6 661724.7 865761.8 608216.7 778610 1470403 1742240.2 505811.9 779960.3 586897.5 1179425.2 454754.9 694886.9 1063508.4 138.0197_294.1 C00870;C01020;C01988;C14418;C18620 4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene;6-Hydroxynicotinate;6-Hydroxynicotinic acid;2-Nitrophenol;o-Nitrophenol;3-Nitrophenol;m-Hydroxynitrobenzene;3-Hydroxypicolinic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N;InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N;NA;NA;InChIKey=BRARRAHGNDUELT-UHFFFAOYSA-N 138.0197 294.1 3;3;3;3;3 138.0278_35.1 22153959.6 3987746.3 5277634.3 4815089.7 2012355.8 1768527.7 2817635.5 1333245.4 1184682.3 817385.2 836641.1 1030587.2 157398.3 1126640.9 1581414.6 865864 2414511.6 1927850.3 2449236.1 544120.8 1753994.5 2143758.8 2089198.5 3659111.5 1372524.3 6207268.1 5529836.2 285030.9 4817144.9 831700.5 1765983 1725947.8 2279345.5 2071622.7 4167757.3 2337667.8 1114738.9 2291192.9 625876 609238.5 1441873.6 2643743.8 706710.3 116111.3 979680.5 3516653.6 368364.3 0 6545903.2 6058341.7 30990.5 6027181.3 11191182.5 8464197.2 0 1208072 672861.1 2044259.5 0 1401444.1 1181966.3 907296.3 2995174.5 609696.7 3285208.4 1136635.2 1032844.1 609637 2092508.5 992698.7 801941 359519.9 4161534.6 1537205.4 10243553.5 7222848.7 2521512.9 5363961.5 481136.7 1477404.5 1079251.2 755190.8 1809918 0 889275 1374672.6 992878.9 408106.9 367902.7 1263087 1946198.1 0 1444124.7 696650.3 1940406.2 0 13313949.8 6473765.4 9893105.7 28546.8 0 14600029.3 11391495 1352745.7 1157255.7 325265.4 1822468.9 2774200.3 746928.9 1309905.3 2392962.6 1597770.4 0 1801568.2 1479644.3 1580670.1 1060392.4 1004903.5 639127.4 1091605 802658.1 1059200.5 111136.5 9165709.8 1366510.5 0 1061295.9 411222.8 2259689.5 987451.6 2900509.8 3421893 1229171.5 5147923.9 680900.6 2530522.1 1354868.8 202076.2 3285247.9 2474801.4 0 1851549.3 2359453.7 2216661.7 1948880.7 0 8696455.9 10211882.2 205338.9 0 7698036 8028607.8 0 668108.5 901727.5 71085.5 178710.7 263432 0 666456.8 0 0 0 962838.2 3264334.7 2833718.9 585804.9 0 0 0 563556.3 79176.2 0 8856384.2 8023496.1 2038765.2 2081957.3 1895655 1445403.2 0 693808.1 3675634.5 0 881593.5 799232.2 3399508.3 3813298.6 5569988.6 1115722.7 2587451.7 4110550.2 2546899 0 1442865.7 2005270.4 0 12258140.3 8583381.4 0 1589288.9 5807971.3 6194530.4 645977.9 1419657.6 927147.4 2445758.8 692606.3 459514.5 644136.9 1691293.5 2363784.4 4340423 2075431.3 805276.6 1839643.1 462028.1 2487339.9 0 1459658.2 688779.9 1003857.5 660153.3 4832667.9 6047941.4 2227153.2 0 3263803.4 1916959.1 664374 2801279.8 0 1480860.6 1266063.8 836998.9 891315.3 486771.8 2546305.8 1836215.2 2830067 2638440.6 998867 2676693.4 1228720 5085646.8 5506839.7 1144797 21804994 138.0278_35.1 C00581;C19178 Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;N-Nitroso-N-ethylurea M+Na-2H;M+Na-2H Multiple InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N;NA 138.0278 35.1 4;4 138.0355_209.3 397460 376125.9 430061.6 426613.9 331783.6 412396.2 372581.8 398803.3 431787.3 608325.1 1031619 388723.4 350915.9 421831.1 387713.6 336736.7 377900.4 308807.8 1727276.7 441181.9 757345.8 415751.1 388494.6 904357.4 379197 495728.7 524215.4 423703.1 452138.7 336231.5 314780.6 633192.6 655512.3 441056.3 615201.5 352251.6 664111.2 354083.3 442349.4 682671.3 436947.5 390826.8 314709.5 2274579.3 412065.8 434953.4 340302.8 409298.3 452119.8 468304.5 482973.8 356378.2 725640.6 693815.6 500631.3 489663 333954.4 461497.3 381231 266225.6 511387.7 356978.6 294298.1 303104.5 475050.5 91622.8 366391.5 178824.2 357086.2 273889.2 575532.5 1138800.3 586657.4 577293.5 1156921 1114919.9 139753 339163.6 132873.2 461938.9 588192.8 411996.7 224292.1 239581.5 519668.3 491504.7 542802.8 318425.6 511353.9 553292.2 742339 801635.5 662602.7 640388 458548 438223.4 584962 1079377.6 1080169.1 978989.5 394087.6 987415.1 940113.9 275521.7 481562 232942.6 0 209643.1 499076 224315.7 343935.3 425843.8 632402.8 532424.6 302250 516457.4 326626.9 425631.6 283206.9 521689.4 226637.6 388139.3 732073.7 839538.8 489111.6 606594.2 1104294.6 583377.2 389725.9 498468.8 395427.3 765030.3 332587 847611.6 883227.7 521285.6 540017 0 611479.1 486981.2 549163.5 735316.1 587971.1 620417.8 721899.2 204195.9 832819 872485.1 298511.7 228130.7 320914.7 169575.8 351514.2 448249.1 450435 546047.2 495100.6 474165.4 393878.9 415302.8 477528 506123.1 452437 377251.4 621022.8 580976.7 459144.1 546283.8 557774.1 389073.4 354017.8 566296.9 515432.1 379516.4 2635456.3 574561.1 456011.4 437413.7 530395.5 567863.4 686966.3 637049.7 488877.6 722967.7 456037.5 571775 704640.6 718361.4 464115.8 477447.9 619909.4 525639.8 589994.1 556768.4 635427.4 509625.1 377989.5 365589.3 199848.5 138842.3 232124.7 179100.4 612697.9 553620.2 826540.1 648408.4 364769.7 442442.2 690310.6 257705.4 725564.1 806851.2 1006874.1 656387.3 250659 477876.9 816361.7 552340.3 547379.8 661180 728830.8 486736.3 167396.1 124826 418936.8 798894.1 677771.1 209542.2 241452.8 634670.7 461452 1151245.3 810192.4 267977.8 0 436304.8 1019781.6 687740.3 504494.2 447847.5 758375.3 855979.4 883654.5 0 0 0 912813.6 138.0355_209.3 C14788;C19530 1-Nitrosonaphthalene;Sulfamethazine M-H2O-H;M-2H Multiple NA;InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 138.0355 209.3 4;4 138.04_132.9 706303.3 310264.9 342390.1 351882.4 388523.3 427795.2 411093.2 375587.1 501218.2 606017 358438.5 396783.5 549742.2 468436.4 430243.8 356928.9 488141.8 526955.1 296166.7 468753.6 366587.5 558086.2 413169.5 414935.1 493485.7 460016.6 534031.3 620186.5 686250.6 520834 584816.6 551645.8 533287.6 626242.4 638363.9 638629.3 452638.8 571060.8 529414.4 495967.8 659161.9 531282.9 449085.7 715737.3 619766 697216.2 548191.1 801332.8 536665.8 562947.1 637311.6 479526 280346.7 314540.7 585534.7 462999.7 465250.7 663936.8 681142.5 513128.4 597235.4 660449.2 497637.6 585535.7 487559.1 677586.2 432696.6 567594.7 466535.3 410006.9 568564.5 651678.9 523879.2 668700.1 512982.1 486026.4 632599.6 558258.3 659855.9 494485.9 594316.3 685751 714001.2 580840.8 403463.7 526618.6 682737.2 589321.8 645705.1 464631.2 309475.4 596243.9 289648 429569.9 392393.4 591026.8 578862.1 424186.3 452342.6 303317.2 381767.1 472352.7 499834.5 553629.9 767090.7 753528.7 710653.4 442358.3 707381 508691.1 483344.5 547117 310687.3 631656 431726.7 427138.5 536547.5 560142.9 647118.9 570379.6 447942.1 392089 644705.4 500351.6 338784.6 437860 479783.7 417271.9 497222.3 470762.2 332136.5 530531.1 610680.5 641411.3 395105.2 483237.6 460603.3 485176.6 635339 783243.7 582120.9 613577.3 577271.9 409876.2 468738 460970.6 462670.1 582576.6 357876.9 523626 426402.8 538287.4 567783 524950 547699.1 620267.8 394345.9 443722 642510.9 467478.4 654464.4 634500.2 515072.3 632645 486730.9 573559.2 681782.4 554952.3 433442.9 374845 566091.2 362839.7 552848.3 338669.7 360071.9 588764.3 485084.4 649487.7 363638.2 598501.8 477416.3 395156.2 753768.8 586026.1 562113.7 735504.1 385058.2 422258.9 611412.5 701210.7 446209 301983.8 688472.8 677992.5 452899.1 586194.9 413895.9 533921.9 337680.6 433656.7 467727.7 450434.2 430129.7 501115.2 525557.2 648497.4 614314.5 675722.7 532566.9 566926.6 371991.3 594907.9 657221.3 536550.7 448264.5 308304.6 731076.5 590950.2 596679.7 692529.1 649885.3 494353.3 558601.9 339214.5 489940.4 767848.8 632294.3 486331.3 499373.4 593620.3 516396 318797.7 591180.7 599017.4 703042.1 421213.7 504117.1 512022.2 563657.8 406583.2 636834.8 404464.9 639163 391363 293454.6 371690.4 466912.8 138.04_132.9 - - - - - 138.04 132.9 4 138.1582_218.5 386344.9 294736.2 0 0 412762.7 609851.9 264830.4 1198587.2 317920.2 3130702.1 500465.3 717383.7 246955.8 711439.6 287576.5 385424.6 214921 219322.5 503881.3 344492.4 222616.2 328370.6 682812.1 293422.4 331349 209597.2 294056.3 324735.8 317021.2 322796.5 307809.7 362647.6 254825.7 262363.3 168723.1 273669.3 276939 328390.1 378800.6 335655.9 343238.3 348827.5 281932.2 301694.9 350569.3 364628.6 316224.1 323306 350172.2 278704.7 225077.2 192018.9 702732.3 62752.4 332940.2 379301.4 331176.6 319983.8 202943.1 237792 309710.9 304489 329177.2 370466 369645.6 211045.3 376794.9 108391.4 1010186 17398.2 283432.2 230629.5 241018.5 511190 0 0 181242.1 206960.2 314975.3 71453.7 341402.6 1295774.7 161984.4 1964818.2 725897.6 729652.6 275235.4 804991.7 182471.8 0 214469 318242.6 129030.9 244320.8 1706063.2 173625.9 0 0 0 0 0 0 0 0 256781.5 1122969.2 0 0 0 0 0 823115 0 950504.5 0 0 0 0 0 0 535559.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77517.7 0 0 0 1229754.5 0 0 0 0 0 195193 0 0 0 0 0 327891.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1582_218.5 - - - - - 138.1582 218.5 4 138.1649_208.6 1866697.4 2099418.1 4878289 0 0 887270.8 805240.3 1093399.7 1001714.9 0 1080914.3 1537587.1 1472986.1 63689.6 1012758.9 912063.2 948311.5 0 650704.4 0 0 22976.9 160842.5 0 2562994.9 594878.9 733050.2 1340067.3 34923.8 0 1644219.3 338293.7 0 0 126386.9 0 0 2052799.1 221513.5 375906.2 33212.1 37687.8 0 1168109 702754.2 138375.6 1652840.7 43202.1 661689.9 835803.6 1883401.6 156193.5 151775 1707175.3 1296044 0 2557144.5 1626934.9 1100536.4 1781699.3 0 751096.5 0 1061616.2 720791.8 2089984.3 239273.8 1517379.1 0 0 0 0 3174278.8 0 2584453.9 224000.4 1992444.3 2139798.6 233451.1 0 700290.5 0 906019 0 2136170.3 34526.3 923077.9 0 0 0 979117.2 0 0 0 0 0 0 0 0 0 297125.8 224009.3 243971 0 0 0 346933.3 1734116.3 0 447807.4 0 1435505.9 0 494829 0 620652.8 0 0 3651585.9 0 1725359.3 0 0 250783.5 500770.3 2443164 0 0 0 0 1438736.4 0 199613 2438957.3 0 0 0 0 0 709481.1 0 3324387.7 770101.9 330539.3 0 227880.8 260904.6 247873.1 258646.2 302728.8 261576.4 275726.8 0 0 1561503.4 0 0 0 0 0 0 2011959.3 3386247.4 0 0 1399209.7 0 0 113723.8 2894712.5 0 1703663.4 0 296039 222450.5 1164581.8 0 0 0 0 1053049.4 1255463.8 0 421569.1 0 0 0 366248.4 713273.1 0 0 0 226530.5 0 0 0 305311.6 166262.1 258251.5 367872.7 365056 376251.5 0 0 0 0 0 0 0 0 0 2271264.9 3355297.9 0 0 250288.5 0 476588.4 0 3019925 0 0 395234.6 378762.1 0 237906.6 0 0 0 0 0 0 0 0 0 0 1386141 0 0 0 772398.6 0 0 399624 372976.4 404345.7 0 138.1649_208.6 - - - - - 138.1649 208.6 4 138.2211_203.6 96842.6 0 0 0 1284448.9 165774.9 0 2736221 0 2115408.8 0 493958.1 610186.8 493979.5 1514922.3 69741.3 0 62434.8 2163442.6 2408598.9 618706.9 0 0 2505549.1 1843148 0 0 0 0 1282581.5 0 289184.1 2347080.1 2691774 0 1465800.2 368450.8 218319.3 0 276973.1 107554.2 396467.3 1190183.2 937118.4 32818.9 1574204.5 2492592.7 0 0 0 0 0 0 0 3895497.8 708156.5 594467.6 1730739.9 702095.4 936432.6 2551860.5 4265798.4 0 1155033.4 1082292.6 345865 605419.9 296163.8 891421.2 437188 1531139.6 693177.2 191011.9 2941749.1 0 0 234432.2 343306.2 612919.9 342224.7 0 567924.3 370277.8 972416.9 794964.6 602551 1940198.5 399341.1 440977 239646 809258.9 575629.7 1453253.6 308337.3 423932.8 839570.9 1069246.9 0 0 0 0 0 0 414883.3 1175396.7 345222.2 1082133.9 442124.1 0 795023.1 566076.2 394796 1285940.3 251863.4 0 549796.4 1594073.3 520793.7 438139.1 2418637.5 461112.8 994034.1 622577.7 0 1800880.8 495757.8 0 569790.1 879984.4 754818.3 480083.7 3773396.6 464266.2 4673185.3 727329.2 353824.9 2131072.6 0 1328438.7 452567 427211.9 543552.8 515817.4 656318.3 462855.8 2514379.3 0 0 720169.1 605854.6 719654.8 375323.8 956568.6 462508 560442.1 434763.5 732875.1 387542.4 327734.2 491787.2 727027 1331653.5 725142.1 1414148.7 688518.8 810979.4 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2227356 1881919 2963365.2 2931637.6 2850585.6 1882858.4 1387737 2819723.1 2959459.4 2733284.6 1177320.8 1229608.6 1682470.3 2352453.6 1993339.6 2735514 2585667.4 2369534 2522163.6 2539429.8 2787814.4 1865070.5 2107178.6 2467859.3 1605522.5 3208592.9 2576531.5 3092403.9 3260507 2943262 3309704.5 2381039.8 2908644.6 1496821.7 1243272.8 1925177.4 1935460.7 961734.8 1322046.6 1845881.6 2245231.4 1154794.4 1721259.6 2728749.1 2819534.7 1646789.6 2416675.8 1968196 2042005.3 961231.7 2472089.7 2987390.6 2665123.3 2650001 2774402.6 2707691.1 2692915.3 1786388.1 3119276.7 913103.1 2749990.3 3060243.2 2922250.4 2913474.6 2876671.2 2839466.1 2960908.5 2856279.8 2343839.7 1326749.7 2582513 2196142.2 1800341.9 2345755.9 2976858.8 2684628.5 2426932.1 3019079.2 2337267.6 2149393.2 2778036.9 2388911.3 759096.6 1201842.5 1352693.1 2734160.5 1362956.8 1874504.2 1517866 2432037.6 2011666 2044557.9 2551693 2233234.2 3117199.4 3351627.6 3176875.9 1698778.4 2866767.4 3044171.3 2043980.1 2296155.4 1874033.4 2267564.3 2184291.5 2470624.8 2383925.8 3341101.9 3310080.8 1437318.1 1687613.9 1957296.8 1055472.3 2568222.7 3222622.3 2033289 1569482.8 3141181.1 2268269.6 2670200.9 2997220.3 2191446.5 2659819.5 2636749.6 2409278.3 665354.5 1973554.4 1158000.4 683324.2 2191760.9 3115404.1 3040502.6 1055860 2293524.4 2459466.4 2462089 1474897 1412041.4 2285744.6 1826846.1 1974692.7 3080971.6 2412708.3 2576241.6 1661848 2593638.4 2620259 2597850.8 1189956.8 2570838.8 1908110.6 2583382.9 2692483.1 2594997.2 2101625.7 2842325.1 2970018.8 1027328.5 1461043.5 1019068 2606385.2 1498722.3 2482938.9 2739344.8 1954237.4 3026900 1943967.5 2358116.1 2161910.3 2710661.2 4091288.8 2399298 2147359.7 1769954.2 1879293 3425143.2 2642350.7 3272561.8 3091920.5 1268159.4 641924 2245397.3 2237955.8 138.9705_120.5 C14179 Sulfoacetate;Sulfoacetic acid M-H Unique NA 138.9705 120.5 3 139.0013_78.9 545983.4 101899.4 267901.5 191421 543007.3 428589.2 591025.5 578592 527771.6 316103.5 516154.1 592754.7 482999.2 640547.8 795589 556585.9 567285.3 517237.8 485543.7 522393.3 180551.7 338191.2 696207.9 472833.8 345200 186685.8 134477.5 557066.8 523969.2 288885.8 454814.8 495635.5 271803.5 652220.3 378984.4 670418.3 311078.4 280583.1 445896.3 356580.2 221551.7 266886.8 456913.6 360364.5 667232.4 526317.5 438034 343746.7 126933.1 159764.5 886659.2 0 81772.3 163233.2 506280.1 408940.1 600232.7 463117.9 479306.5 720122.7 329964.2 782728.1 457381.8 634061.5 881880.3 550926.8 492689.2 689840.6 491991 463718.6 469246.8 312244.4 396279.6 314430 91867.8 0 339709.4 578979.8 306965.4 342264.6 304938.8 756546.7 526318.8 430600.7 536699.3 432195.8 275165.5 556725.1 360497.6 384500.1 676711.9 301494.3 428935.3 487625.7 436293.2 652537.2 436249.9 138028 157041.6 87412 0 100130 145225.8 639602.3 373119.2 442578.6 401294.2 383622.5 558138.7 568085.6 715960.4 331402 406409.9 505720.7 554507.3 280103.8 304883.1 532469.5 689890.8 349686.9 605834.7 273421.2 436838.4 239729.9 381478.8 345723 219518.6 611225.8 788453.7 551625.1 599782.4 364465 283634.1 446382.4 416362.4 772309.3 771735.6 337942.4 509780.4 648249.9 614787.8 289038.7 446768.3 369385.7 437217.4 654587.1 227388.1 177455.4 148881.4 628413.3 91213.2 0 402306.6 515655.9 557249.7 436658.4 476775.7 512111.2 363459.1 367807.3 287798 454796.9 464416.9 320944.4 408189.7 272280.2 275108.4 333804.4 546080.5 707336.5 667606.9 532162.6 633081.6 123057 149269.4 566665.4 328519.6 552900.4 419550.3 359701 424417.4 359769.4 623414.6 301406.1 486330.1 428310.2 842483.3 380320.6 742202.9 392904.7 634771.9 488229.1 401665.1 278390.7 713944.5 639915.3 254566.2 245704 500317.2 75259.6 168546.6 188399 562462 497253.4 480827.3 524693.4 755434.7 344037 627832.1 331788.5 438535.7 615507 305569.3 747585.9 432502.2 397647.4 416776.9 378815.6 525418 618653.5 463200.8 602266.3 139040.4 141708.2 479026.6 595150.6 422582.4 711857.9 602892 507416.4 286310 550902.4 543384.6 526412.1 169481.2 419783.5 509258.4 756112.1 360662 428102.4 415779 609080.6 488471.5 242941.4 143583.8 79584.5 260321.9 139.0013_78.9 - - - - - 139.0013 78.9 4 139.0168_28.2 2121297.4 0 4391188.5 1939121 1935493.8 1576938.9 2036969.8 1763886.5 1978966.3 7513054.5 1727277.4 3189784.9 2490743.5 3257513.2 1766331.7 3416935.7 2502520.7 1467833.9 5125334.4 2142896.8 4201114.8 2014333.6 4172154.6 1564319.3 1655367.6 0 5924274.2 4661983.1 3066443.3 2117500.1 2341671.1 1885199.7 1677533.5 5199045.2 1794389.2 2315783.4 1967177.7 1592876.1 2010679.1 1556812.8 0 1486837.8 1677813.7 2103424.8 7932959.2 6293135.5 2700196 1701366.1 6079588.1 1372746.1 2954286.5 2061117.9 1576069 1239764.9 1890825.3 5960852.5 3040545.7 2436451.6 1221316.8 1746351.1 1504180.7 2558272.3 5859358.5 3532334.4 4238137.5 2530224.1 6748164.9 3663040.9 1734464.4 3527035.1 2050356.6 2810496.1 2518784.6 656011 1009480.3 0 4922484.4 2550430.8 4442630.2 1731633.2 2729461.9 2507050 7876515.7 3841686.7 2141232.8 839462 2505397.1 2695397.3 2986294.9 1953632.8 2189670.3 2909760.6 4625742.6 2840872.4 1606268.9 0 1416265.5 703632.5 2282506.8 3605019.9 0 0 0 2045349 571843.6 3359244.7 1943065.9 5577625.5 2398194.9 1405209.6 2264459.1 4655289.9 3175234.2 5638844.6 5453711.3 1418632.6 2748874 2563202.2 2197205.8 1324068.4 0 2768816.3 2524949.1 0 3582010 1876954.2 1690093.4 2535706.9 1937874.2 1702548.4 1548054.7 2540162.1 2003025.8 1618882.8 3119175.2 2147067.5 1871653.6 0 695653.9 2681970.2 8022453.9 3067425.8 6602651.7 2739203.9 3665153.3 2622848.9 6068628.4 2485952.2 967129.1 0 996907 544874.7 5915172.7 1825269.6 1513026.4 1519378.1 2735605.7 6644592.3 3029114.3 1736727.6 2495792.3 2387320.4 2441020.4 2592422.7 2053365.8 6287386.5 1655468.7 716661.7 3559289.3 7581640.1 2055039.3 2544492.2 1724085.2 0 2934510.2 1972142.9 1970018.2 3376561.3 5055837.6 2210927.6 1189451.2 3116226.7 1468353.3 3055876.7 2117545.9 2629557.3 2358838.7 2257290.8 4973174.1 2087136.7 1702451.5 1900141 2593668 2219599.1 3566909.7 3595703.6 3172846.4 6940900.2 0 1849183.3 6845150.5 5075508.8 1085798.2 2994566 2331697.8 2694601.9 1034095.9 1516247.7 771095.4 2375704.2 1118695.5 1413007.4 2264208.9 4454551.6 4077174 2328097.9 3591270 2145835.4 5578933.4 2684279.3 2271972.9 1732497.2 1068805.7 5894240.5 2989677.2 2756539.5 3336371.5 6929814.5 2625590 1543791.6 4179562.3 4050828.9 4732850.9 2483281.3 0 1718627.7 222665.5 1675109.9 1201882.2 1832058 4510297.7 4146151.2 2192302.1 0 4422720.8 0 1073423.6 139.0168_28.2 C06452 (S)-2-Hydroxypropylphosphonate M-H Unique NA 139.0168 28.2 3 139.0262_19.1 91504.7 157235.3 69018.5 152574.9 471093.2 253852 116006.6 361317.8 127699.4 528866 156539.5 463821.7 359918.1 304992.8 211451.2 141768.8 434624.2 518460.4 548870.8 379481.1 463298.3 453098.6 132642.3 343032.1 217880 167809.6 222908.2 392246.2 822282 177966.6 463226.7 517003.6 161425.3 414956.9 765199.5 112304.6 223613.9 166292 328329.4 428854 73834.5 365262 274540.7 319303.5 571393.7 394901.3 344000.9 353712.5 128802.4 111931.8 285907.8 0 0 0 258550.5 251250.9 191945.8 249211.4 227122.9 280178.6 489939.3 628791 300680.3 227230.2 560395.6 322160.7 159339.3 198648 476752.5 429734.7 449728.1 144571.9 215813.5 149453.8 0 0 257613.7 452699.8 582493.2 221738.7 484966.9 372178.4 596836.8 4529.9 255333.7 65825.9 226855 345445.5 350227.7 188178 187038.8 198892.3 40164.4 25707.4 29122.1 350190.4 210462 561355.2 1122113.4 582030.5 1951375.5 878369.7 1296390.7 261769 281806.5 247910.3 265520.6 268971.3 245227.9 343664.1 315010.2 235259.8 313642.7 285628.3 320354.4 284707.3 257387.5 303688.2 231188.1 235577.1 250552.1 349653.8 272265 173179.4 241374.5 220315 341381.4 301663.6 255557.8 345808.6 196847.1 264009.9 285744.1 231155.7 198405.8 235125.6 237443.3 155754.9 245435.9 225404.2 288180 300462.7 278732.8 203371.6 334275.2 303456.9 217066.2 252678.7 0 158886.5 2060263 38440.9 305490.2 208510.9 191083 83930 95229.9 318666.3 301469.8 230355.9 230702.2 309945.8 224737.2 162019.7 243584.8 689515.3 139044 234196.9 185424.4 154241.8 241992.4 257499.3 292088.9 131906.7 71501.5 278194.2 381045.4 321256.1 415620 431252.2 247619.5 397971.9 169634.6 284917.3 384210.5 312857.7 350591.9 230390.3 477607.5 242234.8 339454.3 314339.4 507922.2 469179.7 357008.8 365079.9 407629 320026 263728.4 79427.8 103682.2 957831.1 398143.2 245398.8 165162.4 338082.7 263401.1 283237.6 343016.3 168008 219228 168524.9 392664.8 219295.9 293228.4 254131.7 366388.4 478767.4 308790.6 186448 336409.7 298559.4 1934306.5 755418.8 374385.4 392029.6 302206 278226.8 194690.9 439818.1 590795.9 288634 253720.1 173398.3 53630.5 164750.5 368187.1 350423.1 165912.7 217086.1 160537.4 179525.1 275290.7 116960.3 107334 270531.1 162391.7 139.0262_19.1 - - - - - 139.0262 19.1 4 139.0401_147.1 377703.1 270627.1 106517.3 210686.1 186526.6 336268.5 356744.9 188093.3 518897.7 418136 644001.5 158296.7 262471.2 374098.4 349769 472620.2 101559.6 261112.2 329860.4 520200.3 380580.8 359561.8 335946.2 433310.6 220498.5 162757.2 351040.4 505157.7 401350.6 275024.9 209851.8 329454.9 377719.8 177710.9 372516.3 190419.6 354414.5 203834.1 258543.3 345326.8 106082.7 239984.2 278209.6 342324.6 312426.6 424898.2 198943.5 366497.4 321399.2 389711 346229.6 582442.1 260528.5 401497.8 354829.3 414647.9 363081.3 240351 276517.8 305758.4 451177.9 279858.6 333059.9 172852.6 384845.1 332512.2 436263 208223.9 138001.2 469361.4 171892.8 227598.9 414271.4 530713.6 347760.8 281298.9 132987.8 411284.4 278387.6 184373.9 432365.1 249648.8 161285.1 182799.3 338483.7 282489 341821.4 263469.9 256634.4 277802.2 418794.3 137855.2 322192.7 225986.3 644679.6 334502 283460 251726 312507.3 458595.6 358729.8 480093.5 328194.1 284408.4 376682.7 264622.8 97935.6 396806.3 354197.1 576293.1 299585.3 174730.3 488162.1 459083 229228.2 557681.4 328305 184963.8 319252.8 225659.7 489379.1 129254.2 322300.2 172354.9 430203.6 289492.1 107631 346500.1 382643.9 234856.4 269390.5 362037.2 319491.6 349063.5 271091.9 224728.8 282853.5 222588.9 344759.3 176734.8 357928.3 164364.3 182786.8 414649.4 308807.3 455958.4 267371.3 418477.9 287881.2 308028.1 278955.8 397795.7 487057.2 173308.5 179872.8 308905.2 371978.8 173523.1 231913.3 199244.9 328559.9 450552.8 388119.4 428473.4 257881.5 418013.6 364105.8 174151.9 335622.1 168764.4 425325.2 327492.8 641409.1 332571.4 410994.2 167571.1 152024.3 121118.8 498581.2 179362.4 382235.7 262574.8 386266.4 282529.6 224378.9 249319.6 359673.8 347121.2 279184.2 255660.1 391180.9 183143 447590.1 308762.5 441086.9 541135.6 250390.6 174943 382282.5 410558.4 466108.8 208567.6 395896.1 477855 323263.7 248253.7 232678.8 247584.7 185872.8 472418.9 119985.5 218015.4 397304.3 376877.3 233272.1 367477.3 294414.8 315205.7 124295.8 490223.5 527262.4 347903.4 222979.2 294575.1 220921.9 300429.1 519435.7 328962.4 198230.6 443645.2 245610 285165.8 415370.6 404476.7 178831.4 414182.2 389960.9 186840.8 277801.7 198965.7 502221.5 186672.6 169573.1 310848.9 336803.5 478714.2 185573.9 139.0401_147.1 C03338;C10792;C14110;C16401;C18317;C20362 235-Trihydroxytoluene;Gentisyl alcohol;25-Dihydroxybenzyl alcohol;4-Hydroxymethylcatechol;34-Dihydroxybenzyl alcohol;246-Trihydroxytoluene;2-Methylphloroglucinol;245-Trihydroxytoluene;Ethyl maltol M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 139.0401 147.1 3;3;3;3;3;3 139.0765_47.8 1480077.4 1349851 94034.8 72898.4 375681.1 136003.6 318844.7 274773.1 302098 274867.2 467743.1 307694.5 334675.9 82005.5 350530.4 1144119.9 83973.7 210158.8 413279.7 188838.2 176990.1 243833.6 151966.3 66464.3 218428.2 494266.8 48376.9 573616 286378 514153.6 396779 217690.4 84113.3 181699.7 59588.1 261513.4 148829.8 221612.3 136918.6 277816.1 521677.5 321807.7 186628.8 313678 418493 211571 347064 116429.6 0 1002925.2 1326036.6 1654682.1 210844.4 742608 302229.3 244512.9 273432.5 446820.8 203049.8 231910.4 91469.9 341555.5 319944 1127461.9 289145 236005.4 1064109.6 230410.7 171509.1 183551.4 152172.2 237684.7 551890.3 202623.3 34395.1 132357.8 333135.1 309281.1 107383.6 303059 330837 312824.7 186569.9 266603.8 358189.6 382603.3 467185.2 305695.5 139408.5 143330 118923.8 510434.8 301515.6 210267.1 149327.3 238376.7 172149.6 175534.6 9754.3 1543768.9 1527973.6 278168.2 137602.9 311421.6 779309.8 256401.7 265605.3 279383.9 369039.5 212571.5 161110.2 209053.9 357017.2 304340.2 445372.2 195262.6 322034.9 145198.2 123358.8 271323 338669.3 331547.2 214949.9 175518.5 278449.3 268472 287092.1 113530.9 217447.1 158813.5 99531 371697.7 435506.2 295003.3 110878.6 499912 809525.3 306943.9 471312.6 367728 213958.5 302395.3 232007.9 135863.5 213777.9 331269.4 531235.8 160647.5 2064852.6 1749814.5 200437.7 158706.3 329003.8 429570.2 271650.3 122528.7 137968.8 389371.1 247475.1 191265.6 332878 39452.5 412310 203458.6 479195.9 277116.4 250682.8 91252.2 256103.8 265322.7 129630.4 392937.2 333317.4 137328.4 155501.5 398102.7 503762.9 240666.3 354472.4 152016 295022.6 144437.6 247804.5 53029.8 178783.7 442189.2 356897.4 280469.2 990580 267309.7 114391 122763.4 601893.7 238683.5 731655.6 272010.2 486134 169501.2 1725952 1693609.6 112400.7 145963 78025.5 275632.9 353694 246848.6 139281.8 292551.7 333792.2 378635.4 232980.2 351782.1 487974.9 111006.1 244598.3 254290.4 647679.2 234120.5 277321.3 261006.9 275520.1 285576.7 76924.4 183800.7 181366.3 119701.3 294974.1 278369.7 159971.8 278884.7 282001.5 308273.7 317154.3 330559.9 179088.2 435903.3 191333.7 273897.5 484419.5 299864.5 273823.5 205629.1 230544.7 503879.4 77844.2 1503538.5 1506076.7 139.0765_47.8 C06727;C16656;C18011;C19311 cis-12-Dihydro-3-ethylcatechol;cis-23-Dihydroxy-23-dihydroethylbenzene;cis-3-Ethyl-cyclohexa-35-diene-12-diol;2-Propyl-24-pentadienoic acid;24-Diene-VPA;7-Hydroxy-6-methylhepta-35-dienal;4-Vinylcyclohexene diepoxide M-H;M-H;M-H;M-H Multiple NA;InChIKey=UUILWXIBBZVJDU-FNORWQNLSA-N;NA;NA 139.0765 47.8 3;3;3;3 139.2564_204.9 1357576.3 81838.5 903836.5 495861.9 64627.5 150894.1 132740.3 144716.2 145430.5 274069.2 395494.5 396841.3 2273209.2 105722.7 112322.3 171726.6 83952.3 463055.7 1569561.3 121491.4 92783.8 246570.7 142130.4 541976.3 123722.8 62910.1 64998.2 216728.8 233786 150765.7 386977.4 160542.5 138710.6 1040378.6 1524469.4 160357.8 579171.2 713769.5 172297.6 82812.3 152357 141938.8 219410.9 3281515 325392.9 137825.2 73717.9 183083.6 344446.5 604796.6 89087.3 1903564.1 0 0 229159.4 217185.1 141870.1 148336.9 111902.2 96205 184318.3 172544.7 194129.8 191812.6 245272.7 1329860.2 262892.2 949743 488699.5 0 186127.1 60885.9 244484.3 159799.5 518095.6 1684898.5 135976 149521.8 972074.2 3110829.2 259521.4 111673.1 103371.7 98101.8 262839.4 165857.1 208535.9 133412.6 1666646.4 40172 226329.7 367802.1 185053 196416.8 186368.4 166690.9 0 75966.5 0 490362.5 411432.2 3951512.5 171647 354979.3 0 237140.4 150816.5 1305730.5 183059.7 115206 182047.2 412562.6 834767.3 341423.4 925715.9 218118.7 0 192349.4 805161 229076.3 156783.7 190121.8 311620.1 87965.6 142314.4 193000.1 373679.2 283944.6 197528 184710.2 217972.8 218232.5 198730.3 352372.6 240959 243934.4 179560.8 0 198040.9 244946 158179.4 265038.3 205617.9 224863.8 134649.1 458442 1322471.1 394497.7 798113.5 9891.2 1250083.4 0 158114.9 1518494.3 477436.2 166252.6 418958.2 1415317.1 0 33649.7 254286.4 458155.1 83722.5 1137699.5 340545.3 728655.2 1468915.4 226064.7 647119.2 359174.2 1307527.9 471887.7 168298.4 0 78994.5 548844.8 0 96603.2 0 181968.9 730514.4 361132.4 846533.3 536042.1 187456.8 318108.6 552062.6 687847.3 0 72750.1 464942.1 177960.5 449097 126055.6 385327.4 203129.3 93100.6 73071.8 66521.4 2599509.1 77796 69461.8 207441.6 122749.5 327989.4 231016.1 62129.9 39969.4 227727.1 438544.4 316551.2 456634 449082.2 194734.7 1872656.4 140718.5 170067.1 197275.7 106043.8 335881.2 245970.3 71441.2 66451.7 792398.2 2343226.8 332440.6 280016.4 878920.3 408605 229829.2 212181.1 273220.6 245317.5 0 0 133623.9 445353.4 396861.7 74150.4 1886328.2 244606.4 211088.9 275307 147123.8 106023.4 96262.1 180418 139.2564_204.9 - - - - - 139.2564 204.9 4 139.3799_205.2 368307.3 1486378.7 2060244.7 1033991.8 1436407.2 369240 624517.8 443588.3 479483.8 780343.8 394789.5 821907.6 483133.8 351443.6 329009.7 340920.5 320949.4 317745.2 564769.1 1053616.2 376853.8 493758.8 563912.3 342977.8 427504.4 206825.9 181745.9 512064.9 590815.7 402538 335742.8 384220.4 430342.3 317668.4 351748.5 413647.8 325338.4 368924.9 404809.8 317518.4 418033.1 372739.4 812672.8 311222.9 332827.6 415032.9 317200.9 812858.5 1714731.9 2477605.7 1194867.2 713609.6 3163081.5 830011.7 550159.8 566422.1 403116.7 646331 353892.6 337583.9 400866.8 531327.5 475553.3 450589.6 544977.1 351100.5 600479.3 336538.4 347069.4 324583 517664.2 359974.6 534564 475027 0 0 415930.6 340167.5 377796.6 397141.6 378350.6 945120.1 508475.1 354300.5 576089.7 440430 451076.5 433257.4 442124.8 380742.3 564141.8 696739.3 569714.2 516594.3 372518.6 500188.3 397159.8 1822570 573055.4 1550184.7 1485759.3 2170754.1 1445356.3 287752.9 454156.6 413314.8 311559.9 372680.3 536839.7 409670 528706.7 812165.2 751047.9 884365.3 416523.2 666029.6 254702.6 494825.7 511856.2 587990.7 584425.2 460332.7 1036850.3 0 509818.2 764876.8 282576.4 721038.9 347364.4 371248.7 496925.7 727658.7 482974.8 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370651.3 260639.5 243142.2 206191.5 269487.4 327576.4 175657 340943.7 344429.4 242610.1 427907.5 292152.6 408295.3 306125.9 228657.8 273133.7 360143.3 388468.4 290806.1 256624.1 200955.6 518924 329766.2 465196.6 227908.4 275313.3 195278.3 256041.9 376234.2 318269.3 241152.2 438331.2 210673.6 437645.9 511311.9 302555.6 271969.3 345195.7 290126.6 212597.3 271527.6 260015.3 326251.1 218148.5 224160.4 224440.5 196251 322008.3 332186 201894 344692.2 215662.2 191354.3 320002.8 399408.6 357496.8 288918 252475.3 233589.9 202191.8 254461.9 372790.3 219465.7 146552.3 487178 186312.4 222613.1 554807.3 315532.3 331897.5 326605.6 184074.2 295962.3 405228.8 334510.5 217612.1 252864.9 276146.5 466789.7 220324.9 405866.4 202809.4 156975.6 278947.9 313956.1 302279 277952.8 409146.7 177939.3 363798.5 292050 397993.1 375969 274706.4 313171.9 260885.1 186684.3 379112.9 539492.4 351409.6 201379.4 261383.7 451982.4 110625.3 266304.9 335044.2 350589.8 295179.2 293604.7 243190.6 204477 366178.3 213319.6 312230.5 341544.5 308945.5 239692.1 262003.4 376996.8 314047 105925 210124.4 310781.7 196913.4 196757.9 338731.4 279321 327810.6 361302 150181.8 381818.8 150616.5 234686.2 281364.2 240135.5 255396.9 299696.9 211838.2 376512.5 242174.3 252357.1 288777.2 187766.4 468040.4 264886.5 108903.6 373352.8 218872.1 201399 378309.3 178681.3 239079.2 391083.5 278602.4 279616 291006.8 344378.3 370198 144003.9 258566.5 377856.6 345323.9 440940.7 458353.7 287617.4 373792.8 282566.6 336683.5 241544.5 315351.3 364083.4 413754.3 287614.2 177290.6 190712.2 449417.9 250358.7 252292.8 338158.8 334975 200847.7 193305.8 287995.2 221609 390562.7 259342.9 270401 352826 271482.3 338964.1 191015.4 184556.5 178006.2 404502.2 307391.8 265551.8 385224.5 395260.1 379636.8 172368 152680.8 448285.6 388699 359617.2 154472.4 224324.7 265509.4 350051.5 494141.6 198398.2 339403.7 174311.8 406983.3 218336.4 207320.4 375253.7 333160.7 183866 473813.6 286805.2 274002.4 280687.8 327925.2 368076.5 140.0354_144 C03824;C04226;C09960 2-Aminomuconate semialdehyde;2-Aminomuconate 6-semialdehyde;6-Oxo-1456-tetrahydronicotinate;1456-Tetrahydro-6-oxonicotinate;1456-Tetrahydro-6-oxonicotinic acid;Gentianaine M-H;M-H;M-H Multiple InChIKey=QCGTZPZKJPTAEP-REDYYMJGSA-N;NA;NA 140.0354 144 3;3;3 140.0763_219.2 523159.8 612677.8 828573.5 735910.7 322091.4 311706.7 1106439.4 217143.4 560080.4 218562 898992.5 397770.7 524882.7 796075.6 683378.2 1798624.5 344697.7 0 1110903.3 195393.7 0 437936.9 192591.8 824461.6 371366.7 412021 365560.7 616143.8 341497.3 633158 1429700.3 552901.6 459642.7 82221.2 777048.3 1173177.1 696149.9 708088.8 954370.8 2692909.2 774159 1427002.5 3108283.2 644930.3 596036.5 627691.6 931885 549940.1 191747.1 421114.4 384282.1 392253.4 471213.1 473673.2 1271240.9 935901.1 3723651.1 594473.7 1362114.5 1197152.5 658488.6 615832.9 413912 721799.5 781891 1256988.2 1148433.5 576980.1 533638.5 2026618.8 461557.2 446993.9 1031557 3509035.8 468387.2 475365.3 320852.5 355923.2 527263.6 341110.3 605296.4 479196.6 339863.1 339021.5 316878.8 337606.1 300658.8 307368.1 513770.1 508800.7 550557.5 382073.6 519911.3 463370.7 230631.7 1205475.8 281503 458135.9 381054.4 373244.9 563472.2 563690.8 599648.8 310914.8 398842.7 431196 409200.3 513405.9 465446.2 531779.9 889848.7 1456486.2 401479.3 656971.1 622394 421798.2 595558.3 359622.5 496747.5 357278.6 645719.9 336769 602148.1 687625.4 424447.2 2059059.4 501595.1 341731.3 429123.1 407684.2 509727.7 508515.6 319278.2 514732.5 354436.4 745386.9 1157483.7 0 0 0 422772.1 3123907 593935.4 547358.3 1470796.6 425958.7 3103056.6 458586.6 460520.7 447905.3 985341.8 604996.7 0 2746599.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208237.2 0 0 0 0 436048 1457803.4 1097449.9 0 0 0 0 0 286975.8 0 0 0 0 762036.2 0 191016.4 0 189184.2 0 0 0 0 2090451.5 316306.6 460637.9 244035.5 220054.1 195290.9 206946.6 0 0 500439.9 589029 0 0 0 0 1972905.4 0 0 240210.8 0 433297.4 0 670954.6 0 0 0 0 2139970.3 224861.6 0 366994.9 98710 0 0 644202.1 0 727969.7 0 0 0 0 2247957.1 0 0 0 950956.6 0 0 0 0 0 0 140.0763_219.2 - - - - - 140.0763 219.2 4 140.8726_29.4 3410843.1 1561382.5 0 2568925 1399967.2 634790.3 1255955.1 686519.8 1685066.1 2745595.6 2613855.6 760063 1794479.5 1361929 1703237.2 1186677.9 1464517.4 2316548.6 2401842.7 2018424.1 1497898.4 1614990 891367.8 1794089 1300164.6 0 0 2370152.8 1773424.9 1647468.4 2160015.8 2294271.2 2345627 1890058 1772811.2 894341.7 1970305.2 1405196.1 444332.6 3070226.1 822883.8 1489313.6 2350514.8 596805.3 1462409.3 0 855918.4 1537330.2 346580 2077729.5 132143.7 0 0 0 1687504.4 1457505.7 507850.2 1029111.4 2662659.5 1889093.1 1373499 1173983.5 1734209.7 1438112.9 1234536.6 1255972.8 820599 1629808.1 1612621.1 608980.6 1440877.7 4721674.8 1575584.4 1312557.4 0 0 4057600.7 1567583.3 1902813.5 1098812.9 1944499.5 882237.3 1230392.1 1229987.6 1223487.9 1556221.9 1669621.3 1699880.2 1326071.9 2133595.4 2294232.3 1187449.5 1933085.9 1401627.7 1154422.1 1718380.1 2022736.8 0 0 0 0 0 0 2201104.8 2377814 2734031.3 1238541.9 1961061.7 147399.3 1712775.5 770857.3 1988418.7 1544107.1 1786651.8 180269.4 1639001 1665947.2 1548207.3 2854696.5 1922803 2798001.1 1610102.4 2004448.7 0 732502.3 2646706.6 1589483.8 1595563.5 1067466.3 1795209.9 1322038.1 2103935.7 2107308 2516494.2 1233941.9 1932670.2 1422718.9 0 715791 1133164.8 25802.8 1230436.8 2579596.6 1609274 1129715.2 1866700.8 0 0 0 915088.5 49987.5 1369534.5 1228293.3 1283559 1673011.1 1429578.5 1940857.5 2162666.8 2038020 1208265.9 2239807.2 1141407.4 1633408.8 2085086.9 2243026.9 455753.7 1485798.6 2588573.2 2220120.5 1071230.4 1549483.6 1214669.6 1711501.2 8023.6 839727.7 1430580.1 910020.2 1408406.6 3116095.6 709463.5 2468967 623988.6 1634942.7 1406354.2 1982269.9 2067841.6 2960248.5 1229223.9 2805123 1615074.4 1630037.2 1229949.4 2207067.1 1681006 2384451 1386204.6 3846344.5 2045990.5 896475.7 1117270 0 0 1255415.8 1433836 2639330.7 1070187.9 2022102.7 483233.6 915997.4 873505.7 702886.7 1329865.8 1382632.9 1499139.5 2189510.6 1452702.6 1746670.8 1655987.4 1803345.1 1981562 2022747.3 1391237.5 0 0 2028978.2 844361.5 865406.3 980773.9 1564941.3 2529263.4 2469145.1 4297772.2 1385621.4 2289700.8 0 2279360.7 2357261.7 0 1431570.4 1959312.1 1411209.6 1807561.5 2737085.4 468820.4 561696.7 528721.7 2382871.8 140.8726_29.4 - - - - - 140.8726 29.4 4 140.9194_109.3 943119.7 913518.8 671604.7 752785.3 744490.6 847991.5 1164057.1 1128210.5 476989.9 1030007 783047.7 442181.8 1004081.5 1142350.2 1306050.9 924213.3 996683.2 1028505.6 976486.9 1025148.4 1086517.4 962279 880064.7 1493139.8 493812.5 431367.9 622159.4 860301.2 1398776.5 865974.3 870718 748558.6 1039322.7 1128665.8 1479177.4 1118487.1 775539.5 975674.4 749936.9 1479522.5 923384 1196456.8 1035510.3 1265775.3 811203.9 797112 798595.7 1583000.3 783311.2 625066.8 1449944.9 1444147.2 502959.5 614510.5 1078917.8 1174527.6 1037197.2 1292880.6 796533.5 1060854.6 698673.7 1503672.7 599844.8 919646.4 993406 1321358.9 1094146.6 355073.6 799920.4 1340717.1 1036904 777209.3 1108150.4 1108646.2 842701.8 516759.9 1338828.4 1140723.6 1119853.1 865588.9 994393.3 982347.9 613327.2 1172361.9 1032131.6 1081776.4 912615.8 1186243.5 917543.3 1071606.2 1263582.4 1027884.1 944974.9 851708.5 1135718.1 1208151.5 593802.1 652342.7 200464.7 970171.7 608750.5 895517.9 721237.1 691917.1 996522.5 955178.6 1209647.6 752839.6 1050894.6 1172598.4 1173304.9 1145237 1099728.3 1029963.9 1152221.5 1289533.7 684171 1023150.8 1069733.8 692614.7 675248.4 763044.8 1151417.1 853132.4 1099691.1 1339517.7 1630829.8 855440.8 971505.4 812405.8 393386.5 1470671.7 1255967.5 903633.6 1154639.6 833867.7 700553.7 1511927.3 638138.6 1157852 606371.1 511666.3 1087493.7 1177308.8 1011681.8 876575.5 476581.4 677061.1 949860.6 858697.4 784252.1 781349 726752.7 1068038 1030002 816997 677448.3 977521 1770686.7 526711.1 1135928.1 720717.4 1004141 819341.4 1653101 839042.8 1003380 858643.4 1226969.8 1011566.3 942279.4 964886.2 810272.3 731860.7 391667.2 695233.1 1111369.5 1206580.6 1004005.4 1048501.8 1163398.3 1142682.8 674618 1074460.8 1173267.9 1210856.9 1335260.3 912199.7 1371751.6 1195790.8 831599.2 975003 939005.2 1136506.8 991925.3 573031.7 491014.8 800681.3 620040.4 684666.9 639641.9 695075.1 1004559.8 952970.4 547940.7 982768.3 966385.4 775891.8 1093144.2 539746.9 1284717.8 1086668.1 1019366.9 1067582.7 1336559 894404.8 633111.9 1305277.9 1073031.4 1419743.4 809002.7 1268273.6 574408.3 738798.9 732325.9 1557131.1 1086059.2 811701.3 993785.5 776580.9 1095500.3 1555734.1 980000.2 526536.5 785641.8 897660.2 771785.6 1487924.6 785192.5 1182160.7 890664.9 760416.5 640431.4 768532.6 778684.1 1071820.2 1257156 140.9194_109.3 C18448 Methyl iodide M-H Unique NA 140.9194 109.3 3 140.9338_139.4 441127.9 694873.5 425699.2 385018.4 526722.1 1220070.4 594892.4 545970.6 597261.6 436503.1 570441.7 474326.8 586276 1194163.8 658466.6 675969.7 606631.5 1944376 692963.6 651121.1 1146223 629161.9 549549.9 703755.5 587564.7 405236.4 793835.5 696966.7 695149.5 754503.9 1542099.3 820786.1 1385804.7 641180 493228.5 580481.7 728708.7 753959.2 617583.2 756666.8 434771.8 833749.8 416177.3 892282.1 834129.4 1276205.4 935474.2 410044 605677.1 296765 445193.4 334368.8 380663.2 498185.1 292299.2 735954.1 680654.1 1071990.2 798311.4 1094133.4 721108.2 1313117.9 799482.9 1175801.4 1358919.3 823685.7 238568.8 820215.5 419334.5 934026.8 814217.4 1049809.4 665926.5 613780.9 438119.3 168954.9 642908.8 1230127.9 914412.7 934327.5 494678.6 1444219.6 1105933.5 416382.2 678418.1 959466.9 252119 606206.4 1091999.6 952817.6 669295.7 701589.5 584258.5 1044350.4 306146.4 695888.9 985914.9 285752.1 128964.8 177790.3 290037.8 173068.8 235725 582495.6 582265.1 809701.5 633532.8 621156.9 1010009.8 1396597.3 350449.9 1303584.8 1485471.9 251691.9 1114272 979872.2 641430.2 657572 956636.4 986398 663409.1 705778.9 1373484.9 259664.3 342986.6 957915.2 788687.4 1057390.9 646176.8 316620.2 680243.1 1031208.6 774317.3 694587.9 1067640.6 1012793.3 1101683 684665.8 1111838.5 737071.8 1117494.3 326156.7 742828 749891.2 388104.8 1171263 290380.2 293915 323102.3 223102.4 511292.1 401016.1 562401.7 594787 755137.2 1054663.9 987462.7 340889.3 634575.9 1122108.4 416615.9 307395.1 742009.4 1123037.5 1162975.6 1318347.6 1452151 315069.9 368926.6 1092408.4 750425.9 995091.1 1082840.5 199657.7 317858.4 744794.3 775986.3 755613.1 829389 712753.2 1140310.6 725202.2 732780.8 1383954 698049.7 388227.8 1456760.9 696532.4 720134.1 1271885.5 683642.8 1031029.4 669533.7 362404.5 747547.9 373099.3 268370.1 272011.4 363381 330612.7 509474.2 237508.5 1388897.4 1382580.5 985915.4 1037479.6 1475414.8 646229 602555 428849.7 615967.7 894794.1 645428.2 487973.2 743319.2 878932.2 1019921.5 1252829.6 1198167.4 620783.5 969343.1 934557.4 252811.3 588381.1 835274.4 700592.9 1061947.2 735908.8 308930.3 547837.3 1081403.5 584202.9 728577.7 377917.4 857901.6 247012.8 1207342.6 1108192.3 387970 334659.9 1147469 587443.5 347474.6 301440.7 327624.1 383813.4 537170.5 140.9338_139.4 - - - - - 140.9338 139.4 4 140.9452_19.1 0 0 0 445893.9 15336.5 19896.4 0 15735.5 0 0 0 429931.1 26553.3 400167.7 565053.6 0 0 0 0 371417.6 29616.9 502431.2 1773647.7 0 26886 0 0 0 0 16137.2 0 0 67704.8 0 18654.8 0 0 0 0 26603.8 36124 27892.5 0 0 17469.2 0 29618.3 0 40420.4 0 0 0 0 0 0 0 88195.8 73365.1 60921.3 571101.6 57978 0 0 0 56865.3 1036389.3 0 0 0 54130.7 36153.7 0 62366.6 65042.9 0 0 0 69912.6 58850.1 996835.5 68737.5 0 0 78375.3 0 0 64900.6 59450.5 0 51241 61320.2 50118.6 860161 54340.1 76090.1 0 0 0 0 0 0 0 0 293891.1 1598154.8 0 41740.4 0 0 0 49309 0 0 0 0 237346.4 56358.9 0 419048.8 0 0 0 0 0 55819.4 56308.7 0 0 244746.7 0 0 0 0 0 0 0 0 0 0 53518.9 50828.5 0 0 0 0 63721.4 0 0 0 0 96791.3 88094.1 85534 0 0 0 82590.9 0 0 0 0 0 0 89482.8 95098.9 74362.6 0 0 63466 73491.8 0 0 0 234600.4 768115 0 0 0 899418.6 78022.8 0 0 0 0 0 172255.9 0 0 82027.5 0 0 0 0 0 0 0 0 0 0 0 0 0 822502.4 133510.5 138832.6 0 0 0 222706.7 135793.7 131328.3 0 0 0 0 0 121343.8 0 0 146799.6 0 119919.3 0 0 0 0 0 0 0 122572.3 0 0 0 0 0 139969.8 0 0 0 0 0 0 0 0 98255.2 0 0 140.9452_19.1 - - - - - 140.9452 19.1 4 140.9554_296.2 2174829 667181 1094880.6 910125.4 682585.9 351607.2 435159.4 430813.6 426977.4 342583.8 398556.9 478717.7 599655.3 626476.1 685883.4 366200.4 550199.4 455336.2 195636 301833.7 399732 494350.1 437376 600045.1 362184 603100.4 750177.9 391506.2 496151.7 371112.6 335360.6 588737.3 398900.3 281019.5 459257 644907.3 400061.8 358429.3 272924.3 609670.4 410826.4 549665 355526.8 572480.7 405692.1 485655.7 486414.9 471277.9 662707.9 634776.4 570263.5 738571.5 569675 234533.8 554467.8 902640.9 953697.5 821211.9 252692.1 1337574.9 504103.7 560163.9 651801.4 177207.2 409760.2 373093.1 334893.7 848991.2 661076.1 257666.7 249048.6 577990.8 547972 556683.9 585004.4 283183 1126394.9 323658.3 394092.6 147722.9 474695.2 621375.9 570876.6 399373.9 402031.9 438497.8 365490.7 405629.7 801887.3 254768.1 791893 430889.9 461730.7 520900 694267.5 568135.3 187707.6 335518.2 392236.9 518667.2 575225.4 491876.2 603711.5 537566.1 406950.8 390798.9 556575.2 459640.3 433023.3 417726.2 370801 384323.2 394220.9 456566 422031.4 525800.6 378238.8 362051.3 324294.6 388273.3 523138.5 365072 404407.4 447166.8 402965.8 429167.4 873293.8 445797.2 408678.6 434854.6 453008.2 497007.7 400541.4 356222.1 523053.2 383251 587835.7 362379.8 487904.2 551267.9 590744.3 631701.3 554757.9 722355.3 488180.9 461470.9 463361.2 628371.6 592464.8 349838.2 453985.7 456032.8 392111 378126.9 880405.9 505112.1 482807.2 524851.7 378488.3 606827.7 391395.5 410929.7 376425.7 474580.6 304542.9 334488.8 296367.2 936354.7 229278.6 271748.4 961006.5 407436.7 336294.9 258774.1 272669.3 575951.6 437017.5 327684.5 235167.7 375484.5 649970.9 357200.9 363026.1 1455128.6 903988.1 752607.2 890972.3 781067.8 395216.7 576934.3 440815.7 911865.4 280867 748029.9 223360.1 424856.4 1222246.7 1226788.7 407456.7 278913.4 692454.2 442627.5 622844.9 763896.9 427746.1 436943.1 667297.8 322113.2 612544.3 471845.8 955599.5 531122.3 879747.1 307445.5 426876.3 467542.3 329340.1 259649.8 228884.7 321327 1219357.2 202986.6 288619.6 1383455.2 910484.7 562796.9 403391.2 328953.2 333112.1 282725.4 498398.6 551215.4 210594.6 397274.1 519016.9 991431.6 356582.1 915758 262879.9 548778.8 483661.1 810291 298867.4 1058287.6 387211.8 284307.3 913817.1 140.9554_296.2 - - - - - 140.9554 296.2 4 140.9556_153.7 1211463.8 1821949.7 1833456.7 1942237.7 1174888 821564.3 1437766.4 1689720.7 1574717.7 1178720.5 1077310.6 1148126.6 670755.3 1433003 1378143.6 1415729.5 1786655.5 1748123.8 1800967 1833161.5 2014624 1666652.4 1005099.7 1238654.1 879297 1308024.1 789770.3 1700912.2 1091397.5 1771019.6 1476064.2 1583671.9 1848135.2 1225290.8 2566551.8 2456574.9 1345490.1 1574434.6 1884497.9 1765344 1173233.6 2265688.7 2011007.9 1392300.6 2216164 1660459.2 1447711 2018834.6 2099261.7 1322161.3 1983923.5 760991.9 1823657.7 893700.2 915519.7 1588039.2 1548190.2 793700.2 2456369.1 1156605 1106283.5 1832821.6 826470.8 1084440.7 1324805.1 1664770.4 1062848.7 1849892.8 1870146.8 1974615.8 1339980.2 657605.9 2210825.3 1757687.3 1999886.5 1281704.8 1048911.3 1863936.3 2026284.3 968482.9 1344176 1669888.4 1837585.6 1866546.3 1277658.9 1015255.7 1488672.9 1581912 2132736.1 2040308.8 1525748.8 1625539.5 1673532.7 2406827.5 1934696.4 1520956.3 1788033.6 1676238.7 1775204.3 2126080.7 1515624.7 1560341.7 1688660.1 1962641.8 1405849.9 1146599.8 1262290.7 2064566 1439457.4 1412667.1 304216.1 1188593.7 1358835.6 1614814 1115921.4 1848409.3 1790877 1944422.8 1844008.8 1882355.4 1808242.2 1321175.2 1700435.6 1397105.2 1110491.6 1487977.5 2043814.3 1231540.2 2203271.7 1690564.7 1254669.9 1759730.7 1923740.4 1083124.4 2049444.5 694858.1 1901769.8 2461612.2 1438775.2 1470818.9 1600145 1514018.6 2272149.5 753152.2 2298674.6 2434823.2 709412.7 1480217 1468818.4 703000.3 1323666.2 731822.4 1493942.1 1428661.6 2106372.7 2102968.8 2057889.7 2312920.7 1439619.6 1648555.5 1544313.1 1496010.2 1273348.8 1541668.8 1250334.7 1025407.9 1408522.4 1496224 1817168.5 2191669.8 2236509.9 2093687 972512.9 815879.8 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838578.9 505145.4 743826.8 801792 1104145.2 825364.4 618029.9 767121.8 565973 636235 275002 609475.8 1406557.7 1079305.3 574491.6 1169559.3 1366055.6 1288200.6 1674271.3 1177883.6 1493119 1675808.1 1857675 1266171.6 1193347 1519086 1867135.1 1686850.3 1202693.6 1647419.2 1778988.7 924640.2 578913 604428.9 812795 971160.5 1109127.9 1119704.6 1324839.3 1364751.1 1258390.8 1297387.4 1531951.7 1370115.4 1640507.7 847877.5 1333627.8 1029902.5 1589509.4 1444476.5 942709.6 1043245.7 1426129.2 1621262.4 1281124 1006841.5 1297477 711571.1 703724 392788.6 603036.9 1056480.6 670713 730092.2 1152577 1086996.2 1437637.6 1357378.3 1066484.2 1438491.4 1447421.7 1500942.3 1090851.9 1687148.7 1557854.4 1714018.2 1115922.3 1359332.5 1627783.1 1644304.7 1681553.2 991671.1 1703110.7 943578.7 1609995.9 1814533.3 1638734.4 1502407.2 1775273.8 1600873.3 1636539.3 1178674.4 1217415.9 1130345.1 1639719.4 1479185.3 1719808.1 1628312.8 1409980.3 1128391.9 1353349.8 1175538.6 924616.6 1395736.3 924213.7 177193.6 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391639.4 454568.1 283175.5 169229.5 170738.8 128835.6 177969 232874.5 291441.2 526713.3 198191.9 238243.3 143935.3 315782.3 257191.9 378970.7 193056.8 229010.9 191766.1 274750.1 286233.5 296976.5 167907 491171.5 475003.1 152259.5 335680.1 279827.8 245711.2 342424.6 361795.4 404231.7 135089.3 149818.8 201945.8 202345.4 480331.5 426943.2 378026.6 655559.9 226513.6 443395.1 364488.8 382305.9 255518 428549.1 342002.1 514355.6 179946.2 152687.1 327576.2 203787.6 162843.1 261070.8 284047.5 131524.6 206810.1 236044.1 315814.5 238201.6 316717.1 378735.2 211294.9 517291.9 298049.2 527746.1 302770.6 273544.6 94939.3 353151.9 235460.8 274575.9 318020.9 255596 247640.1 441281.7 296177.7 353740.7 235828.2 277146.9 274358.1 367426.3 655472.8 453454.1 512207 293422.9 241053.9 636380.3 311381.6 549074.9 259921.6 238764.8 169660.2 155543.8 326474.7 272120.8 301993.5 151366.3 110049.4 140.9967_130.6 - - - - - 140.9967 130.6 4 141.0066_19.2 0 0 0 0 0 601969 0 0 0 0 0 297349.2 37401.9 0 1134736.4 0 0 0 419504.8 402878.2 0 0 0 0 464472.7 0 0 0 0 1366126.6 0 128890.3 0 0 0 0 0 0 0 442758.7 6398.7 0 0 0 812826.4 0 522390.3 0 0 0 0 0 0 0 1012044.9 0 0 0 1166927.9 0 52044.7 0 1232601.8 0 0 0 0 0 712327.6 521475.3 0 0 0 0 0 0 0 68350.6 441280 0 0 0 55861.1 0 0 0 884026.9 0 623589.5 0 0 0 815195.7 496427.2 58939.9 0 0 0 0 0 0 0 0 518445.6 881302.4 117215.1 428287.8 137262.1 130762.2 0 73029.5 912647.6 77761.9 0 0 54156 158843 0 100230.8 0 0 0 0 0 91520.7 0 0 98172.4 0 0 0 93708.1 0 0 188898.8 0 0 0 0 72908.9 0 0 0 0 0 96459.7 0 0 0 0 0 0 91199 0 0 0 92313.2 0 94749 0 0 621991.5 135378.3 110136.6 90244.2 0 0 114512.4 116372.2 145539 0 0 0 0 85509.4 0 0 0 94267.7 93264.4 0 0 0 0 300143.1 299950.7 0 0 0 0 0 0 0 0 100785.2 2006006.3 0 0 0 0 0 0 72393 934190.6 0 0 0 0 0 0 98028.6 0 0 0 0 0 67436.3 869913 0 0 0 0 0 0 0 0 0 0 0 0 0 114260.8 0 343339.7 24467.9 72993.1 57745.6 0 0 0 0 0 0 0 65685.9 0 0 141.0066_19.2 - - - - - 141.0066 19.2 4 141.0114_150.9 170754.7 306934.7 193399.2 120816.3 249168.7 476038.7 420685.1 308510.2 559204.3 322020.9 209202 340326.7 241267.3 477702.5 423610.1 179913.1 210412.8 433697 520509.5 407334.7 371570.3 445674.4 351568.2 243562.6 322538.7 380373.6 505409.7 316917.2 401382.2 449982.4 183337.9 446326.9 373288.4 126217.1 146817 293806.3 253926.5 385114 433938.2 74590 89066.1 343572.6 237165 359642.2 489058.1 243965.1 309938.8 226788.3 301002.9 490092.3 447150.5 264475 457620.4 236273.6 444522.7 254725.7 439109 276602.2 348523.8 231243.3 235921.7 243599 340274.6 844856.5 351961 377621.9 408458.6 391589.5 359731 338993.8 337885.6 496516.3 416139.5 359141.5 43933 326031.3 284156.3 369506 249513.3 312348 408870.9 292146.6 398466.9 250338.2 232103.2 434402.9 228057.4 300689.3 189942.2 344828 587102.1 152745.5 411886.6 395055.1 229792.5 205798.8 351507.5 221607.3 250232.8 174917.2 0 200471 347000.2 432320.1 369904.2 119356.6 417447.8 432959.4 436748.5 46072.8 344573.3 527416.1 228342.6 300925.1 325019.1 383576.8 246259.4 0 479530.6 404453.7 270568.8 387280.4 0 76811.5 398521.8 304608.6 268300.9 226946.2 468254.9 292893.5 0 297083.4 338013.8 0 601919.5 367325.9 0 310991.9 0 208042.2 0 489648.6 216519.3 337043.3 0 337761.3 0 185284.5 315872 0 0 188890.5 147084.2 303741.4 283418.7 646530.8 186002.3 0 237529.2 286280.7 241728.7 0 194203.5 142883.4 281602.8 304980.9 0 233706.2 0 310674.1 352326.4 0 0 524270.1 514691 452733.7 272362.1 397656.8 203873.9 322387.6 406698.8 358450.3 533815 293431.5 552124.7 574342.3 0 271994.5 287252 225404.3 234278 371708.7 364226.1 420332.8 356304.4 237966.9 0 419651.7 189923.5 164679.4 133335.1 251699.2 338120.3 471673 239312.6 449671 327427.9 370689.7 332989.8 496511.6 221932.6 361060.1 289661.9 587285.1 227702.1 99050.5 437954.3 202074.9 212922.4 0 573991.2 479151.4 198914.1 176200.1 390790 323887.9 0 0 399871.5 548586.6 299451.3 222630.7 325295.9 379021.2 290635.5 389704.5 341010.3 403299.8 242077.6 0 241922.1 306232.3 209358.1 0 203602.8 603661.2 392963.5 141.0114_150.9 C03359;C14331;C15220 4-Chloro-2-methylphenol;4-Chloro-m-cresol;4-Chloro-3-methylphenol;Chlorocresol;2-Chloro-4-methylphenol;2-Chloro-p-cresol M-H;M-H;M-H Multiple NA;NA;NA 141.0114 150.9 3;3;3 141.0169_253.9 87119064.7 59331814.5 67325507.1 27341100 59656394.6 57794561.1 38083909.9 49821428.9 51772182.5 48322016.3 60272673.3 51433231.3 21048594.7 28996224.5 25097274.2 64198550 32431627.8 79099064.1 36865544.4 19409992 40965607.6 23803740.1 46806920.7 60466480.5 41835829.9 31455110.2 49514360.7 23066929.4 56031482.7 42459544.5 37943835.3 37483686.2 54781249.5 34851137.2 49811616.5 50919110.8 12862691.1 39447712.3 85215575.7 70987744.9 38463541.1 17833219.3 20646666.8 29336022 62322606 45415398.8 34880151.9 36628724.7 16778296.7 40990254.6 24197583.3 37985287.5 31985704.4 39316239.8 38712522.5 22342640.1 44133176 29339885.4 37049650.2 45866256.3 46651033.2 54966291 69044169.2 68595691.4 71580653.8 28162341.2 67342777.2 39257044.9 49238869 37940840.7 51990548 15377710.9 46697882.8 22320828.9 24824822.2 36086357.9 45954244.9 22800428.4 24807404.3 29136952.3 65196520.6 38703227.7 58436661.4 33400190.8 42592916.3 38742090.9 40284673.5 50584286.6 58793422.9 26039998.8 91595171 88194619.2 31371200.1 33769903.8 60144869.9 54445114.1 19855516.4 32235198.4 24765078.6 23604527.1 39170402.4 31667553.1 34502263.7 43439193.1 38609328 33014736.2 33466253.6 64553299.6 26796412.7 44426522.6 28521790.4 39178515.3 34203319.5 49542339.7 30465831.1 41538645.2 31639424.8 35520994.3 34888226.2 20038807.3 74165298.9 20751764.3 36510687.1 30596918 21698873.8 33669329.5 33421078.2 41079252.2 57420099.5 34984869.3 49033089.5 38343920.3 38038943.5 74850198.8 46071597 42228669 31352962.9 129412569.1 43219889.8 39355183 35422279.4 34546658.2 48218616.1 46819437.2 35041469.4 42411176.4 50700018.5 41643122.2 37748202.6 41531375.5 48180673 65497318.4 53652427.6 51899195.6 92841055.9 51769198.3 50043875.7 41830303.9 42624863.6 56935980.6 56213611.7 64701749.5 32982494.1 28776138.4 43114909.2 37690138.3 16544314.5 11802381.1 61247592.5 35526248.2 1333120.9 38502338.5 40486759.9 47270590.3 30206276.2 52362821 24462933.7 39331472.5 53684358.6 23359516.5 36993878.2 30581247.7 28571299.1 80556908.8 36955836.1 37100982 43161372.2 30638031.4 35883677.8 17685328.3 65935663.1 38590299.9 25865777.3 37056096.5 46386671.3 49835812.8 37058423.6 77148530.7 30715760.4 46068277.3 39415394.1 44453837.6 33830813.5 53410641.7 47256104.6 34288312.7 40005841 55714338.4 59675564.7 64536538.1 68406940.2 37261859.8 58690318.5 59513243.2 59832871 53552987.5 15865482.9 53743732.4 35237413.3 22503530 43995460.3 49379008.6 42307963.2 26850398.6 33842385.5 27284572.5 26909448.4 60953693.2 30296264.3 27255096.1 45301147.4 12843145 62959771.1 23522780.4 83617215.4 39795643.2 53576068.6 13640889.9 53461014.6 18722840 77202195.7 12689155.4 37720154.6 26757259 25725420 36027368.7 48369545.8 141.0169_253.9 C15587 Purine;Purine base M+Na-2H Unique InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N 141.0169 253.9 4 141.0193_146 634755.3 502010.4 454941.4 538249.9 464509.5 417255.4 266886.8 381339.2 220996.9 396302.3 537510.8 636151.1 434706.5 258374.7 385867.1 586382.4 272378.1 667755.9 295865.9 0 425021.6 858881 381129.1 334030.2 510232.3 425979.4 636487.4 855509.3 680341.6 776833.4 551564.9 723961.8 839466.5 456067.9 585828.1 547744.9 843177.5 479827.2 366807.1 610049.1 594014.6 538558.4 547844.6 542626.3 513109 505195.9 385993.9 643806.1 553343.7 652802.5 839380.5 403556.1 172767.9 473403.1 537359.3 672558.1 492760 0 464331.1 325369.7 693132.7 781648.7 695066.6 667368 504019.8 461076 507203.2 0 540865.5 0 0 631415.5 506969.8 587199.6 357393.3 387379.4 0 247642.6 736721.1 794628.3 627948.6 284420.9 607617.3 411477.7 909735.2 522683.6 623375.4 688937.1 770390.3 751357.4 0 512216.9 228495.4 524940.7 506124.7 652535.2 534308.1 405605.7 462245.9 426057.8 497918 406384.5 412305 477240.5 535532.1 546971.3 524607.8 332771.5 578074.5 857704 578428.4 544736.2 425312.9 778513.8 363811.6 353408.9 1168778 627718.4 562517.2 484149.6 674588.4 687928.4 850019.6 0 596353.6 479658.4 681891.3 0 534341.8 615444 681161.6 621130.6 550138.8 345439.3 238626.8 576342.1 549669.6 404848.1 446834.1 552116.3 622360.9 691603 393607.1 424267.3 185212.4 392451.1 485882.2 0 532495.5 309036.4 555155.1 465647.9 482361.2 513314.1 536978.2 374680.2 677196.9 434319.9 442719.5 454695.2 454908.8 564354.3 506617.2 581712.2 498963.2 0 482276 1025654.5 393870.9 814227 644234.1 693530.9 465803.6 330036.9 569367.6 505045.3 510234.9 763992 528378.9 531378 495645.5 1030532.5 398084.2 426387.9 523715.1 558914.7 449855 809790.6 796436.3 421908.3 580939.9 396398.2 551173.4 595718.7 722201.1 574696.3 235466 499072.7 181886.2 101399 0 0 525696.9 513406.6 521374.3 654711.4 925948.3 870520 611066.6 575210.9 390659.4 0 587962.2 336811 534485 291722.3 498179.4 570868.2 354884.8 635244 369018.1 494942.8 0 0 668568.9 595879 324819.2 688200.3 443847.7 706485.4 542332.6 494868.7 501662.7 559011.5 511756.4 316403.8 792811.9 801561.2 565060 635271.7 840735.3 506589.3 470831.1 408943.7 443987.5 566678.3 493275.7 141.0193_146 C00682;C02480;C03586;C03647;C03743;C04105;C06603;C14516;C14610;C20448 2-Hydroxymuconate semialdehyde;2-Hydroxymuconic semialdehyde;2-Hydroxymuconate-6-semialdehyde;ciscis-Muconate;ciscis-Hexadienedioate;ciscis-24-Hexadienedioic acid;2-Oxo-23-dihydrofuran-5-acetate;3-Oxoadipate enol-lactone;45-Dihydro-5-oxofuran-2-acetate;5-Oxo-45-dihydrofuran-2-acetate;cistrans-Hexadienedioate;1235-Tetrahydroxybenzene;25-Dihydro-5-oxofuran-2-acetate;2-Oxo-25-dihydrofuran-5-acetate;Muconolactone;5-Oxo-25-dihydrofuran-2-acetate;4-Carboxymethyl-4-hydroxyisocrotonolactone;ciscis-4-Hydroxymuconic semialdehyde;4-Hydroxymuconic semialdehyde;Kojic acid;5-Hydroxy-2-(hydroxymethyl)-4-pyrone;(S)-5-Oxo-25-dihydrofuran-2-acetate;()-Muconolactone;5-Hydroxymethyl-2-furoate;5-Hydroxymethyl-2-furoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=TXXHDPDFNKHHGW-CCAGOZQPSA-N;NA;NA;NA;NA;NA;InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N;NA;NA 141.0193 146 3;3;3;3;3;3;3;3;3;3 141.0476_182.6 670452.4 330311.9 0 333895.5 527389.4 500356.9 465275 455789.7 472982.9 364548.4 295398.8 451700.6 373538.5 464184.4 485132.7 478698.6 417326 438083.4 420714.2 443178 467100.9 441259.5 379016.8 539236.1 484758.2 326531 353571.3 395734.5 468838.8 411691.1 507818.2 451191.4 363859.3 536021.7 734925.9 333327.5 364497.2 458102.5 546572.5 413745.4 540525.9 469761.7 567482.7 517393 487418.9 505478.4 481231.9 518206.2 235824.4 409725.8 276561.8 169162.2 479787.6 450168.2 486871.6 444404.7 510125.1 428792.2 503641.6 522479.3 482101.2 413821.7 421763 297084.8 458154.8 539675.1 399561 514338.3 571580.6 529326.7 390727.8 394549.3 499911.5 463914.4 483760.8 495950.3 499031.5 519862.7 460222.2 555694.7 380052.7 563703.4 454520 547114.6 487615.4 476660.7 464449.5 418905.3 529130 427724.8 429351 248603.4 334194.5 496400.5 459461 459175.8 620060.5 0 279577 173558 0 231534.8 156036 379699.4 488578.9 482201.2 575513.4 511982.7 565119.4 517891.9 524285.9 410219.9 496335 454890.3 334009.2 463985.6 458938.7 374298.4 478518.4 483605.1 458944.3 354070.6 0 400138.7 480312.7 354569.6 388610.8 497701.9 401472.3 484137.8 492955.3 309831.1 489665.5 385240.1 400677.9 450781.2 454477.1 435698.5 486938.2 505492.3 533549.9 433279.8 530217.3 567743.1 511904.4 574842.6 500789.5 387015.7 421531.7 260832.8 369757.9 517160.3 364057.1 413568 706564.1 450672.9 510739.7 564589.1 505888.7 474738.9 336719.7 484097.8 547535.8 452737.5 406933 706411.9 518945 463230.2 365522.4 426579.9 496511.3 469574.3 448985 306352.3 469964.7 386664.7 377122.8 476063.6 401212.8 474638.5 317402 449122.4 385005.2 527365 491571.3 477273.3 0 443013.8 529350.9 437584.2 493875.9 472436.5 397936.3 398387.2 486125.2 484741.2 210368.8 622600 364555.4 318138.5 404596.6 543788.5 513820.1 458328.6 516156.7 484035.2 571178.9 599648 550071.5 574463.2 518091.8 446503.6 462075.9 480312.9 585066.9 564966.9 356607.2 542251.6 454450 454025.3 446627.8 553365.8 573827.5 544040.1 371659 436751.9 0 432548.5 435931.9 390546.9 379144.8 379854.1 298753.9 303244.2 554911.9 400835.6 426116.8 458233.2 401395.9 405024.7 449545.6 149872.1 299716.9 0 411853.4 0 0 141.0476_182.6 C06756;C07111;C07208;C07212;C19551 p-Xylene;14-Dimethylbenzene;p-Methyltoluene;Ethylbenzene;Phenylethane;Ethylbenzol;Ethylenzene;m-Xylene;13-Dimethylbenzene;13-Xylene;o-Xylene;o-Dimethylbenzene;o-Methyltoluene;Xylene M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N;InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N;InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N;InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N;NA 141.0476 182.6 4;4;4;4;4 141.0558_139.8 335928.1 298845.5 385146 316734.8 493220.4 206277.3 258067.1 215801.7 142536.4 298606.1 204077.9 290682.8 531527.5 486862.6 166399 189817.5 211517.4 463752.4 271015.7 158236.7 240778.9 369081.1 319814 205596.6 142176.8 219803.9 537597.4 328847.5 256314.3 313133 249488.4 178512.1 402356.8 260465.2 218474.2 380730.8 241945.5 430445.3 180006.9 260474.5 358035.8 512891.8 524920.6 200000.8 309125.1 133996.3 183947 296835.5 179041.2 361810.4 391671.2 293471.2 352421 272626.8 198601.5 287608.9 613260.7 357559 168082.2 118241.7 256034.7 313503.8 180483 311712.1 354696.8 435956.2 362305.4 317006.6 417528.2 342183 79488 631512.5 392811.3 249279.1 212337.8 322891.8 124456.7 273742.6 264121.6 99599.6 332607.8 319912 406213.3 307440.9 320417.8 226884 276529.3 385110.5 303495.8 286139.7 536685.7 339578 286526.4 207334.7 148454.7 185052.3 184299.9 344304.2 289531.6 439672.7 368019.6 448986.6 329275.4 349391.5 246689.9 222956.1 310845.8 94097.4 213422 361229.2 203605 399380.6 423276.4 301759.3 79361.7 149891.6 136212.6 120553.1 145522.7 277715.7 338785.8 337417.8 355613.3 380943 213994.6 422207.7 275971.8 185412.4 351618.3 280066.1 199599.5 298822.9 299361 228033.5 404731.9 367686.6 354310.5 250298.5 251267.6 256945.4 187763.2 237405.2 634823.4 167280.7 561552.8 252179.3 328553.5 302300.4 468798.3 115734.3 304842.9 436857.8 299210.7 247967.8 190466.5 342885.2 233586.8 129005.7 172201.5 453767.2 121713.9 308659.7 237677.2 130110.1 402686.2 405360.2 361622.9 660465.9 118417.1 295214.6 182499.5 226584.5 418854.7 292296.9 373793.2 428860.6 272723.2 352547.4 317489.3 370663 355195.6 202894.5 178049.9 259410.5 321767.8 207494.2 317278 311205.4 329145.1 247781.2 230074.6 228890.4 234506.1 546721.2 269372.1 224869 275899.8 426384.3 448065.2 276220 354107 304741.2 282911.5 296037.5 157155.4 229496.7 100654.1 151438.4 265765.5 195039.8 176130.4 264134.2 353547.6 264680.3 107670 338294.8 196452.3 306502.1 477900.6 260280.5 580326.6 383932.7 305788.5 316382.8 192954.7 611669.9 551487.2 231347.9 211773.7 246314.5 315634.2 272104.4 337547.6 275233.2 531172.2 223794.5 275943.9 310629.3 308134.3 191948.3 205832.4 288051.9 319555 377146.8 220878.5 444967.8 443906.9 141.0558_139.8 C03767 4-Oxocyclohexanecarboxylate M-H Unique NA 141.0558 139.8 3 141.071_55.5 2213935 817442.8 563820.3 711866.3 0 0 0 0 418340.6 0 0 0 0 0 0 0 0 0 0 0 0 0 902278.3 3950394.8 0 623530.6 590633.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609876 705215 857650.9 468608.5 820649.6 843522.5 0 0 188388.1 1362796.5 0 0 0 643437.9 0 0 0 0 0 0 0 0 0 0 0 0 922293.2 992246.9 0 0 0 0 2055918.7 0 0 0 307406 0 209882.1 0 0 0 0 1952268.9 0 0 0 0 0 897735.2 1696210.6 1009306.5 976618.3 809887.9 711502.5 0 1135599.9 962127.5 401333.8 0 0 0 747918.9 819216.5 146250.7 0 41389.3 0 0 0 0 0 0 0 0 661355.3 0 0 0 0 996337.6 0 0 0 0 1031980.4 0 0 7831.5 0 0 0 0 0 0 0 0 0 2985777.9 2535799 1026501.2 33607.5 573460.1 387237.9 0 0 0 0 0 0 0 319678.3 0 0 0 0 0 9714635.3 0 0 0 0 0 0 0 414560.5 288641.6 0 0 251095.4 0 0 0 4844125.7 0 0 0 0 188420.4 0 0 0 0 0 339556.5 0 161868.8 0 671373.5 771671.2 0 856063.5 726513 1398488.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1106196.7 0 0 0 773570.5 720154.5 0 0 0 0 1113852.1 0 0 0 1138782.2 0 0 0 0 0 0 0 506493.6 0 0 745434.9 1333196.8 0 1415031.3 141.071_55.5 C14082;C14098 1-Methylnaphthalene;alpha-Methylnaphthalene;2-Methylnaphthalene;beta-Methylnaphthalene M-H;M-H Multiple InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N;NA 141.071 55.5 3;3 141.0922_170.7 2047332.9 1166869.9 1360769 1138561.3 1314236.7 1360825.6 1181186 1172963.2 1363945.3 1501581 1301735.4 882827.7 1052401.6 788501.7 989748.7 833246.4 1052844.9 605573.8 744859.6 1172347.9 1000529.1 907571.5 941994.8 928786.2 926258.9 985871.2 636188.7 1295670.6 479277.3 978326.3 963831.8 701585.7 1064223.5 1089696 1067366.7 998736 1090295.1 919647.5 610864.1 737412.4 1042233.3 840186.2 1107220.4 1130230.5 1418246.5 848488.3 662952.2 894511.5 825922.5 499651.1 461330.6 690615.7 495808.3 287402.1 1139578.4 792880.4 1001005.4 978122.1 1033248 605262.8 963278.7 883634.1 562021 1153494.7 842141.7 1238754.2 956677.7 1218394.1 1271353 1421551.8 1312080.3 1378374.3 963068.5 533155 1014690.2 604190.2 922692.9 1100830.4 1038354.6 1162767.6 1333591.4 1160380.7 478411.7 1485071.5 700091.3 950664.1 1334722.9 928141.2 1330406.9 847776.9 1061690.2 1205142.8 937434.9 1093546 1432210.2 840717.3 1255683.2 946278 848333 1225795.8 446241.4 694132.4 843097.6 1060441.7 759897 1402069.6 1487428.8 799316 1265554.5 1250351.6 1110236.5 955511.5 1088811.3 605767.3 1281931.8 1021168.8 1176080.8 1074955 535961.7 946465 825098 1291550.9 1157082.8 522825.9 1176493.7 1109818.6 1100372.6 777676.9 956460.3 1166578.8 842723.5 1249556.8 1141551 1118548.1 840520 509467.5 1304331.6 1433575.5 1283390.8 1074950.7 1215803.5 1045772.9 552895.1 738418.7 1157962.4 1373092.8 236439.9 781026 1022566.7 975508.3 336742.5 804205.5 1236073.9 1045883 1889295.9 1113175.3 608568.5 1186751.6 950432.8 1111704.4 893981.2 1108230.3 821935.7 1031510 692499.8 719774.5 1497666.9 630528.8 737848.6 865215 1383690 975663.7 704332.3 632457.4 663023 955244.1 1021713.5 1104502.3 538886.3 1190512.5 1136525 1097223.8 1301730.6 997935.9 999506.6 1312538.6 979008.2 817695.3 781061.5 1369822.5 1099865.4 1305772.9 1300774.2 1050514.8 904168.5 1472703.9 809056.7 1029882.7 677479.9 1261028.5 564558.2 401360.6 1048052.1 693745.9 1016397.9 903071 872042.2 1176365.4 1065157.6 1003746.2 1097359.1 999006.2 1052384.8 1186784 1056765.2 1313500.9 1516486.3 1559990.7 1399345.4 1400425.1 720969.3 1528236.5 1018509.5 860796.1 1030245.6 688696.1 937185.9 1036735.2 837152.6 771976.1 926203.6 1352256.8 741472.3 793910 678542.5 1223032.4 641580.4 975253.1 1579161.8 1046540.3 481153.8 1033222.9 1004171.7 395967.3 829256.8 1005965.8 1101159.7 141.0922_170.7 C12104;C12297;C16648;C16653;C16654;C19318;C19757 Cycloheptanecarboxylic acid;Cycloheptanoic acid;Cyclohexyl acetate;2-n-Propyl-4-pentenoic acid;4-En-valproic acid;4-Ene-VPA;2-n-Propyl-2-pentenoic acid;2-En-valproic acid;2-Ene-VPA;2-n-Propyl-3-pentenoic acid;3-En-valproic acid;3-Ene-VPA;Allyl isovalerate;(Z)-3-Hexen-1-ol acetate;(3Z)-Hex-3-en-1-yl acetate;cis-3-Hexenyl acetate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=YYLLIJHXUHJATK-UHFFFAOYSA-N;InChIKey=UMYDNZXEHYSVFY-UHFFFAOYSA-N;InChIKey=ZKNJEOBYOLUGKJ-FNORWQNLSA-N;InChIKey=WTMAHJABDOHPDJ-HYXAFXHYSA-N;InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N;InChIKey=NPFVOOAXDOBMCE-PLNGDYQASA-N 141.0922 170.7 3;3;3;3;3;3;3 141.1285_167.4 0 817711.8 0 485849.3 664459.4 7501.3 0 407813.6 10037 80389.8 0 361504.3 406707.1 1024523.2 321391.3 405579.7 0 142855.8 6969.9 0 29958.9 36128.4 7705.8 12508.8 52655.5 0 0 156404.4 35875.7 0 0 13819.5 216068.6 586365.3 8790.5 1621853.3 2880.1 415815.5 257173.2 111577.9 550877.6 0 23687.2 31359.5 22927.5 6800.5 706295.5 17074.3 0 0 0 71308.3 93167.5 0 31858.2 35916.3 0 147343.7 0 56243 72175 84009.2 0 0 889543.7 63722.7 465135.9 0 0 105334.2 135594.5 136540.8 91012.6 79526.3 0 27564 0 119251.2 132483.6 436299 0 84201.6 215411.5 675354.7 0 643468.6 20124.3 156953.1 50271.8 175130.5 1169697.6 1659491.7 343981.7 30331.8 54398.5 110562.1 147967 112963.6 0 8053.6 80210.5 39917.2 686725.6 1031688.1 61734.9 0 161094.4 87900 70783.9 120136.6 492343.2 0 73898.6 88608.3 89119.6 0 82953.3 131232.2 65610.3 142726 0 81046.6 51126 0 0 0 170826.4 0 349486.3 58763.5 1149897.1 94978.4 95853.1 117438.9 101638.1 40399.6 0 172322.2 51099.2 58002.8 170924.6 90992.2 729679.3 1708631.6 242709.8 69015.2 79462.9 460937.7 32413.8 188485.4 0 0 78771.4 645282.1 55425.5 0 0 0 179170.9 200862.8 162467.5 72522.2 147823.6 274609.2 302819.2 100001.8 276576.9 102256.3 140885.9 301744.1 300346.5 48495 1294067.8 46907.1 1333840.6 0 23116.3 92250.2 195650.8 107492.8 241459 0 175530.7 56996.1 117206.7 106773.7 170719.6 18805.9 380519.2 74334.2 1023594.1 680900.2 0 0 211201 143417.7 152464.4 54101.8 18374.5 35789.5 134331 67977.9 120271.3 134075.7 26088.3 69289.1 120840.4 0 0 0 258060.7 158890.5 38352.9 107712.3 77517 99309.4 59406.7 88197.6 71543.3 36747.1 215443.5 117286.9 54950.6 55018.6 86958.4 81033.1 1009157.8 53125.8 106732.6 394358.7 135243.6 295511.7 113950.8 658080.4 193098.7 103496.4 0 114035.9 0 415018.3 1275726.3 209640 806298.9 0 14066 0 1636427.9 141.1285_167.4 - - - - - 141.1285 167.4 4 141.2098_204.1 881058.3 729885.8 925502.9 907559.7 607301.8 1207572.4 1257089.2 1198945.2 1531230 1061318.7 1359834.3 1010236.5 875779.5 1149799.3 882721.6 705969.3 703583.9 666184.9 2201317.4 866817.1 776456.6 2056721.9 1404483.7 924087.1 1176743 1001136.6 999156.1 1925668.9 1988081.6 1109446.2 573815.9 1524848.9 1153069.2 664945.7 1669457 1056957.1 865554.3 1064967.3 1509898.2 802182.8 1497195 1062209 634602.4 705623.7 1234443.3 1415245.1 571268.5 1388610.6 864913.7 882813.8 910761 734263.8 816931.3 825947.8 1492276 1462068.2 1202614.3 1394719.6 736652.4 897006.8 1514863.9 1318656.3 1466876.6 1496746.1 1721727.8 658304.1 1457235.6 621580.7 595794.1 514106.6 1302486 866158.6 1281876.3 1146965.9 860867.6 888965.6 825807.2 1244886.1 1230432.1 808522.9 2116741.7 925026 913461.9 621996.9 1669548.6 1468759.5 1652119.1 975238.8 995339.7 465885.1 1551704.7 2179019.9 1382272.4 1134902.5 585353.1 1196860.4 665251.3 869548.5 865795.1 861586 778458.5 919377.8 956859.2 771080.9 1022327.8 1503558.2 789237.8 734394.8 643174.4 946118.8 961964.4 2078829.5 882499.7 1817433.9 1015597.4 1315308.9 671104.9 916923.1 764564.6 1192676.4 1027619.7 990672 1468836.6 929977.4 863311.2 698224.9 2417514.9 1467133.7 1287257.6 971627.7 1318092.1 966543.4 1204177.4 2196944.1 1187110.9 1302480.1 886442.3 0 1145724.2 1290584.1 901233.4 1435383 869501.3 1168906.2 888090 818758.8 926210.9 891540.6 695062.4 932333.2 997607.4 1016892.3 1047353.1 720709.1 1464828.7 1070606.2 1203288.5 647333.9 546918.9 767772.1 1187003.7 1422910.5 734770.2 661182.1 1120814.1 1411155.4 770700.1 648544.2 1991008.8 1206704.1 724130.9 1933851.7 1105690.8 1048144.8 922732.3 1542407.1 547686.5 852494.1 564537.3 1015865.9 1898339.7 1309299.5 669704.7 1520331.2 552168.4 1291223 1676994.4 2111700.9 697252.5 910709.8 1450330.1 1062407.3 1430075.8 719273.4 1264763.2 1052584.4 1211853 1291297.4 991798.7 940850.8 1060584.7 1040798.8 1146333.8 736440 1557317.4 1292444.9 756624.6 558417.5 1320188.5 573498.4 1585244.6 1865768.3 1887903.5 1117279.4 540975.3 959047.5 1056576.6 1184157.2 981285 1447421 1270389.4 777122.9 1042266.9 1038782.7 670706.4 1601626.1 1357796.4 531060.9 378670.7 1265266.2 1161772.9 1343851.4 1155982.8 453346.4 0 960786.6 2105054.6 1827396.3 716392 523502.5 1376007.9 1093897.8 1463538.9 1040901.7 1002407.6 936981.5 912359.6 141.2098_204.1 - - - - - 141.2098 204.1 4 141.4632_217.2 1417247.5 1246272 1311678.1 3947214.1 1199139.5 1344120.2 1304081.4 1326901.7 1421458.4 1354762.2 1359567.7 1208461.9 1223208.2 1355462.7 1298627.9 1209656.6 1762932.1 1249493.7 1483812.4 1235555.1 2107772 1425046 1323696.3 1266560.6 1255897.3 2681766.2 1472570 1405878.6 1432630.2 1269020 1832136.2 1346381.2 1137403.9 1421329.8 1217005.9 1574916.3 1187611.2 1202001.3 1233922.4 1612466 1314107.6 3141136.3 1203076.9 3073425.2 1250933.7 1301800.7 1129243.4 1192373.6 1951675.1 0 0 0 0 0 933373.1 1518947.4 799933.7 805356.3 0 1886344.8 1089223.6 2023698.5 1797326.7 1084737 794659.3 0 1478491.8 0 0 0 0 0 0 1842719.8 0 0 0 0 0 0 768435.4 0 0 0 2720296.7 0 0 0 0 0 0 1309770.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2964327.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.4632_217.2 - - - - - 141.4632 217.2 4 141.5024_50.9 0 0 0 0 177556.4 0 0 0 0 197832 0 0 0 779799.8 0 497807.2 202018.8 103184 238497.4 114091.8 241753.1 0 0 0 0 0 0 252859.7 0 0 139665.4 469580.7 0 221169.2 258149.4 0 119631.1 0 0 0 0 0 0 348496.7 694230.2 0 185502.8 700492.5 0 0 0 0 0 0 0 0 0 0 0 0 191639.4 0 0 1081579.5 701670.5 0 0 0 219509.6 0 0 0 0 295562.9 0 0 0 827971.5 155028.6 133650.9 155446.8 0 0 158873.9 158279.5 582290 241466.4 0 0 0 349493.9 222768.8 166894.7 167913.2 211519.1 119854.5 178471.8 0 0 0 0 0 0 0 261939.2 162489.3 163627.8 898384 0 192367.8 204189.8 0 264225.2 0 0 0 335954.9 0 0 197305.3 188524.6 0 308785.8 0 177898 200296.7 88494 0 0 802863.6 247273.9 0 0 1140937.4 193125.5 0 540342.1 0 204863.2 0 124325.5 0 154254.8 0 0 184623 0 0 0 0 0 0 187665.2 0 0 0 174377.1 203511.3 209026.1 1089448.2 207451.4 0 161564.6 215087.2 0 0 0 0 765841 208180.2 107312.3 312813.9 259454.1 0 0 0 375253 164751.2 0 0 0 0 0 0 0 702136.1 0 282060.8 0 0 0 0 0 0 94980.4 0 0 0 0 0 0 0 0 0 0 0 0 811456.7 0 0 0 0 0 0 0 0 0 103923.6 334819.6 0 0 0 0 0 0 0 0 0 0 0 114483.8 0 0 0 0 0 0 0 0 704786 0 0 0 0 0 0 0 141.5024_50.9 - - - - - 141.5024 50.9 4 141.7138_217.1 1775051.6 1460011.6 1714782.1 1802841.2 1113040.8 1487375.6 1464401.8 1640537.9 1729973.7 1505019.4 1332117.9 1197598.4 1063401.9 1819414.1 1353871.6 998007.6 1918367.6 988975.4 2221549.3 1284308.8 2760255.2 1813767.5 1312852 1163891.4 1407380.9 1661105.3 1553342.7 1853763.2 1712674 984796.7 4562631.7 1583440.5 1021423.5 948963.7 2326362.5 844570.7 1149099.3 1135741.9 1331795.5 1155223.7 1417287.1 1767461.2 936405.3 1008890.5 1364931.6 1528675.5 1518657.8 1215244.7 1242799.2 1274267.4 1476821.4 1065528.7 1195464.5 1212588.1 1072385.9 1679594.2 1777028.5 1144449 1557344 940338.7 1233700.3 1676417.4 1245558.3 1083852.6 1059515 2277384 1822148.8 3218137.6 976524.2 909175.4 0 1571513.9 876385.4 1071049.6 1111676.6 1121607.3 0 1266089 935869 0 1188837 1991108 1038975.6 0 1779186 1530756.9 888375.8 1222529.4 0 0 1920030.4 1561150.6 3045297.3 3770215.1 0 2032668.7 0 924754.3 944461.3 937892.9 800096.5 807070.5 1203136.4 0 758074.1 1083684 0 1804218.2 0 1694709.3 0 2223822.6 0 2306440.2 0 0 0 0 2053137.2 0 951930.6 0 0 742813.7 0 0 3256413.4 0 0 1846112.9 857885.1 0 2714390 1280651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2168650.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1950158.9 2019287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.7138_217.1 - - - - - 141.7138 217.1 4 141.9678_178.5 627966.4 172199.2 24735.7 100399 286358.9 289564.7 594680.8 300935 413073.8 305239.5 385505.6 452102.1 846142.9 697081.7 679210.8 537136.8 745356 330500 457192.7 642158.8 541611.2 371264.4 612385.2 400845.6 501609.3 12760.8 0 327494.2 462745.6 218085 452684.9 271604.8 222612.8 404361.4 408631.7 224706.6 395281.5 511078.5 334922.2 44894.3 106188.6 87349.3 54821.6 0 146777.8 145411.9 127583.8 34923.8 0 0 0 58635.2 476126 4359.4 572619.3 471996.4 421411 330473.6 450751.5 339411.8 224530 468203.5 281762.9 690910.7 418266.8 225389 305964.2 383961.8 489509.7 347873.6 312850.1 399502.7 486941.3 220472.5 196739.9 0 358758 259711.8 366912.5 276042.6 458731.4 275931.6 408879.3 418227.3 346857.1 359052.8 250450 206655.8 376916.9 460056.7 335986.8 330858.5 203713.4 383019 432538.2 230971.2 206888.6 0 0 0 25739.4 3228.8 129541.7 366798.4 439540.1 379145.9 335811.9 309288 429823.8 264326.5 322949.8 612969.2 276524.2 237944.4 326808.6 470831.7 254137.8 324617.9 456496.7 418901.5 271238.7 312647.3 440367.7 63299.2 342696.2 455970.9 347589 314893.7 415523.1 403867.1 277824.3 217236.5 404553.7 282987.1 261430.8 0 387492.7 53909.9 328593 476804.7 301481.2 476771.2 234317.4 377702.4 285785.6 235907.4 314008.7 694452.8 83323.6 430566.9 0 299444.6 231422.1 244966.3 308178.6 410890.5 271917.2 220850.9 289579.6 260230.2 623755.4 269399.3 453387.9 426970.7 495976.2 406298.4 252075.4 478848.5 484403.9 216933.7 364170.8 515699.5 248428.4 456864.2 248256.9 25583 285470.9 383087.3 459997.4 155906.6 243101.6 347776.9 408767 432139.2 15306.5 423013.7 309887.8 450064.1 173741.5 435727.4 248487.2 393682.3 217377.4 0 260223.6 335741 0 0 0 1867531.7 494728.4 343445.8 0 214569.8 277676.1 250909.2 276947.8 293402 280484.2 254195.9 288537.3 309996.2 305610.8 259601.6 324691.3 279303.2 288406.1 269001.7 297038.3 283288.4 291219.2 310439.7 217813 197071.7 282367.8 338613.1 196601.6 263416.2 236681.2 306317.5 300250.9 294278.5 267219.4 245012.8 198951.3 266975 265214.8 308730.2 228764.7 256107.5 305447.7 236475.9 238715.3 0 0 377478.9 154434.8 141.9678_178.5 - - - - - 141.9678 178.5 4 141.9678_70 456955.1 250414.4 217704.7 172571.2 286334.6 383883.8 376324.7 321040.2 388304.1 479009.4 498384.1 423372.8 575721.9 498729.7 522086.5 368669.6 498383 480933.4 336425.7 509715.9 498420.8 450299.6 201513.4 335483 587530.2 88990.3 80241.4 428461.2 437435.3 480901.1 457687.8 406795.3 534716.8 467204.3 556428.6 521814.4 373994.9 554140 266467.6 195932.7 221626.5 222475.6 276279.4 187232.6 187377.7 250492.6 190708.9 230121.8 0 106925.5 0 0 12321.4 11802.8 452991.5 448487.6 422820 458355.8 445107.7 452151.5 315878.9 316481.7 458897.1 359245.5 367862.4 457304.6 343771.8 472969.2 388024.7 463932.1 332870 374960.5 407171.7 557761.2 41783.3 24811.6 415964.9 352515.9 434680.6 452025.6 385594.9 423884.4 482180.8 329541.9 391763.4 262166.1 374863.7 390375 463620.6 358620.3 359830.5 242504.8 283881.2 272717.8 422213.7 384010.8 443040.7 31899.6 98102.1 68980.6 0 0 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1266968.9 1191374.9 1176304.1 1148014.3 1289756 891492.2 1115048.7 1083888.5 1026902.8 1330198.2 1398480.8 1489401 861643.2 1370193.7 1619301.4 1279565.1 1320256.3 858602.7 1501802.8 853262.6 1091386.1 1039666.5 1199151.2 1558019.5 552995 1268366.5 877827.9 1357894.8 648881.2 538600 970130.2 1260939.8 895323.2 1256791 375532.2 1241213.5 784798.8 1078237.5 840146.4 1062021.8 1115419.7 822782 1418210.8 1101898.6 492509.2 1560009.6 1021641.4 1267265.2 909828.7 1029785.3 1264810.5 2304793 906429 1474486.6 758221.2 996671.1 1025976.3 1334018.9 1532443.5 595558.1 1605999.3 837674 1192712 1223127.4 1444186.9 1251698.3 683178 920121.8 1615498.8 1155585.6 687840 1541755 801946.5 1136289.8 1106350.7 1049491.2 682040.7 630358 594203 622500.9 1229567 1067594.4 839999.6 1265417.5 1428418.7 1070348.8 614174.1 1186279.5 1392982.5 560806 1068908.4 834286.1 876562 1500054.9 1054258.1 1076578.7 1134799.8 859045.1 340691.5 1052083.6 1563472.6 533763.5 1536584.5 2064781.1 1224873.1 876061 1028847.8 1116471.6 1220309.2 1706631.1 1820159.2 981178 1690920 825081.2 700618.9 1147102.8 848273.1 1145591.9 1632421 807152.6 1664164.6 1045886.7 1295144.4 700959.5 756212.9 1197728.4 1091625.3 1769589 746746.3 824300.2 1589188.6 1056797.5 1241364.8 606730.4 863573.8 1169452.1 536380.5 739744.6 1457912.8 1070358.9 1021362.7 1833193.1 1527116.3 620093 1422226.1 1149468.5 733088 1119752.5 958835.1 515133.7 605177.2 882496.5 929544.8 905470.2 620647.1 1791554.5 1744816.5 1836471.3 1049681.5 1668963.2 1409658.2 1562559.5 1214192.3 594908.4 741327.8 981146.6 1674226.4 1449588 888373.8 1213862.6 1241562.6 1201058.1 836653.8 319006.2 1006674.1 1680665.7 920456.2 1472321.1 1269270.2 876921.4 1153248.8 1755519 1309781.1 546934 943465.2 592535.4 1013176.4 1349427.6 1290736.4 583484 911037.1 1006290.2 1036592.9 1263675.8 1550744.3 1451969.9 1437137.9 846835.5 725776.9 895570.2 1418296.8 255640 1365518.7 795176.3 1703442.6 1879560.7 1021549.5 1762545.8 637551.9 1199327.4 1576817.9 1485970.2 1312810.4 1378284.3 875268.8 1235823.7 1628703.5 1432984.5 649071.5 141.9894_145.6 - - - - - 141.9894 145.6 4 141.9894_295.9 1297317.5 285174.6 343820.4 562056.4 644902.3 1044825.9 1169599.2 1048270.2 785454.8 10706.1 253081.3 648843.9 574570.3 676763.1 911195 782779 1075280.4 740545.5 1177984.4 352634.2 1074123.3 871143 261079.8 812642 436401.9 1095388.2 797301.2 817543.8 620172 296642.7 309169 1120876.4 386314 1046416.3 682659 317679.5 536958.9 934809.7 974331.8 953701.4 331509.3 443419.2 1258670.8 650071.4 918886.4 472389.4 410064.5 1120427.4 474283 829562.2 561534.8 360250.5 960581.7 893565.8 853495.2 883926.9 873701.9 1523394.7 680145.9 576598.9 703192.1 518679.9 457776.2 518189.9 728123 805535 547307.1 911679.5 754577.5 917994.2 600477.1 1263330.9 539345.6 587951.8 781424.6 371695.2 571672.2 994726.1 409360.9 770517.7 1656901.2 944863 442977.7 1021843.4 731639.4 1096777.9 301822.5 224200.5 685472.6 267220.9 303721.4 1318118 548456.8 282196.6 395440.5 901327.4 636990.5 280371.3 272409.8 818334.5 588886 553435.2 717613.9 598845.7 1116857.7 456695.5 657874.6 530405.1 1145952.7 587938.4 409079.5 877067.9 520757 742033.5 513659.4 523996.4 594380.2 563981.3 1418697.6 1537491.6 554970.4 508760.1 327216.6 592714.7 465461.1 1014039 796287.4 458821.9 367548.2 409347.9 666835.5 497858.4 278630.1 437104.6 580374.7 396550.3 503851.8 1454853 1796770.2 590916.4 1120370.8 444655.8 786645.7 612931.1 510989 615002.6 628898.3 650955 646563.4 384519.9 1097334.1 277469.1 1254444.6 382267.7 972684.4 681628 496856.1 986992.6 281159 674384.3 624371.2 204945.2 400919.7 519115.8 593719.5 675872.3 709027.6 115960.6 816244.5 1326393.3 907897.1 430085.4 535895.3 932981.2 588251.8 146712.8 611328.9 771734.9 938963.2 301977.6 922163.9 505188.5 719175.3 1037147.8 892712.8 714705.4 1680829.2 730864.3 1461117.3 1197481.4 668930.5 766287.1 420986 788199.1 1111410 414136.2 575346.3 966550 666207.1 883180.8 620293 1033723 945908.1 1213567.9 484878.7 714090.6 1636822.1 627277.3 176979.4 1089405.8 518550.4 531565.5 1171357.5 594522.7 1226592.5 577952.9 518472.2 286739 442380.6 281915.8 427689.4 562479.4 738469 275270.6 938553.2 866145.9 517540.1 585662.7 1946297.3 509852.4 760247.9 632114.8 888966.9 483049.9 960600 336670 469356.1 786830 856409 689182.6 383396.5 841326.2 931526.1 854142.6 1105728.2 616911.5 717217.2 141.9894_295.9 - - - - - 141.9894 295.9 4 142.0203_294.5 2828645.2 1634732.3 1591686.9 401415.2 1473739.1 1919431 883621.1 586758.3 1586245.5 1180587.6 1243984.8 622378 1474998.5 847680.4 437480.2 1118953.4 1279447.1 1742979 1257962.1 1692954.4 1033001.5 1510769.4 512760.6 980412.4 1434347.2 1652797.6 1389772 1571999 1488629.3 1072196.4 987594.1 840862.8 1633776.5 1171206.1 854609.4 1096298.3 1344207.8 1165866.9 373784.4 1204689.5 513393.3 1362022 886773.5 1117624 724471.3 468942.4 512962.9 579103.6 1148789.3 1375811.8 579183.1 704850.9 977354.9 862216.9 981782.3 2140022 1162308.9 1706742.7 1194569.2 1397947.1 1416386.5 1726275.4 955163.3 2710227.4 1387701.4 1825617.7 1150883.7 1684718.1 915068.2 1405297.4 320498.1 1358916.7 801974 724638.1 1269565 1321926.6 1141772.7 1044645.3 619222 538565.8 811257.9 1499324.1 1318493.3 804497 1072804.9 1000664.7 577324.3 1000763.1 1253565.4 709257.1 762696 799945.4 916847.9 816430.4 653559.7 1183640.6 1083522.9 468318.3 380368.4 1742189.2 914509.9 794558.7 1109886.2 822032.3 1546793.4 1492656.2 702385.7 1266139.3 1034284.8 1440475.9 782900.7 573065.6 2812265.8 866695.1 1344152.2 752199.8 1903774.9 732136.1 594254 629647.8 752536.1 966759.2 864924.1 1690271.6 688987.2 1209158.9 1290027.2 1037938.7 770139.2 856017.3 1236963.3 773933.3 2229753.1 941686.1 910337.9 886348.8 988446.5 1691374.2 1187859.2 1147122.6 824656.9 545548 824096.4 845221.3 1389977.3 1181349.5 857116.9 675947.4 1909334.6 449611.2 543859 631355 804677.8 1304738.6 926107 509398.3 415878 564561.3 1160614.3 936802.1 1312971 546970.2 955702.8 1135845.6 908861.1 1597316.2 785697.3 2090115.1 554775.4 761713.7 2162244.8 743377 1114186.3 1303673.1 800244.9 1079927.1 675467.7 1648737.3 1453364.3 850948.8 2001285.4 807207.1 1406507.2 2099647.1 1251884.7 1601957.8 1408916.8 1101659.2 1230041.5 1340276.6 783600.9 1906708.8 1040295.7 1622444.5 862975.9 1344187 2134914.5 1035785.9 614164.1 1082225.8 1126312.8 1227862.7 2088977.2 1789642.2 723438.3 1452837 2068574.1 914132.5 553971.7 1066676.1 1561930.6 790324.8 1325833.3 671856.3 796508.6 838358.2 1593990.2 1958211.7 752397.3 1524136.8 1879931.3 1477032.2 1031204 1065269 516216.6 1213818.7 1510234.9 912759.5 1233532.7 687547.4 1702252.3 1244966.1 698255.9 1742757.8 394426.3 1130441.9 574976 1002940.1 1063474.1 509443.3 693529 1975231.8 617430.8 558706.9 1747991.3 963825.1 446790.5 142.0203_294.5 C03838 5-Phosphoribosylglycinamide;GAR;N1-(5-Phospho-D-ribosyl)glycinamide;Glycinamide ribonucleotide M-2H Unique InChIKey=OBQMLSFOUZUIOB-SHUUEZRQSA-N 142.0203 294.5 4 142.051_137.3 896237.7 704495.8 336793.3 513478.4 677837.5 719033.8 432006.8 392770.6 414351.6 313515 379058.7 258541.6 604693.7 564699.2 455771.7 598121.7 461093.7 601766.6 376529.7 394647.7 207360.7 185712.4 579409.3 671164 669910.9 198640.6 359993.3 455669.1 344022.4 434327.1 559345.2 548070.1 295472.1 789279.5 449268.7 537151.6 294061 490042.6 367807.5 747550 592180 459974.8 531656.1 675881.6 373082.8 358401.3 333880.2 519335.2 482764.8 315970 758787.2 516861 401170.6 340821.1 515549.4 340951.1 522118.1 580096.6 521670.6 473840.4 696064.6 765973.6 582318.3 485616.8 368539.5 211631.7 214207.7 319506.7 471587.8 736493.7 512208.7 302504.7 629356.7 1072252.3 307628.4 587071.5 539688.5 183914.7 562406.6 428063.3 512662.6 770959 631550.3 535586.8 389248.1 444731.2 461380.8 228599.2 406953.2 576940.9 853013 721292.7 578632.9 294009.4 393277.8 326983.9 522967 346999.7 325786.5 333237.2 248140.6 335303.1 353947.3 574740.7 486178.3 514194.2 343955.1 371270.3 424188.9 668227.6 647449.5 478435.6 504509.8 246038.2 358710.3 615834.2 769048.5 372695.6 309982.5 291642.8 1028459.7 600327.6 568936.7 367039.8 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1323943 2217494.8 1362667.6 1690845.3 1414033.1 1416979.7 1389945.5 4039149.7 1356937.6 2233489.5 3756243.8 3615383.5 3599682.2 3733510.1 829670.7 3281253.9 3380284.7 3860100.3 2650189.5 3024541.2 790304.8 1379760.5 1782512.4 3015184.8 3854710.4 4034763.6 816768.8 2404416.4 2203275.3 3613480.2 1024910.2 1755308.6 3294147.7 2163115.4 1967951.7 2043535.4 811915.9 1296163.7 2787232.3 6263467.2 2256355.1 2215936.2 142.9829_291.7 - - - - - 142.9829 291.7 4 142.9903_296.3 2879859.9 1053331.8 857714.7 412583.2 677518.4 1090345.4 559977.4 368475.3 1160972 630522.1 681098.4 383837.4 605500.6 836425.9 603259.3 740212 1065113.8 1235177.6 1362233.9 598279.1 706496.9 578742.5 849795.5 841078.8 1153551.9 955481.1 571846.5 722420 975830.9 490202.7 514492 506523.2 832699.3 807668.3 1163256.3 903089.9 621825.7 603909.3 270048.5 465057.2 426291.5 759180.6 695927.3 1498546.1 1059058.9 1039533.6 767958.8 475212 1064855.5 646265.4 682252.1 580977.5 682745.2 1402730.9 1321840.4 1242957.9 1397815.1 932945.6 877019.1 1206943.1 961136.9 498814.2 981690.7 702235.4 926458.7 877968 582505.3 476999.6 619229.2 1694189 686671.3 566103.9 857829.2 521508.1 277914.5 1251414 973615.3 323126.3 827665 517971 959511.4 1115753.7 445196.7 651512.3 935674.2 1127183.2 1290153.5 216527.7 246922.7 697069.1 520968.6 169479.4 266303.9 387424.1 1047257.5 815481.1 583785.8 1408455.2 1037804.1 674416 799647.5 536499.4 442330.4 424248.2 547346.1 302161.9 1411923.4 1490298 1575288.8 296615 486712.2 1005273.5 593405.4 621523.1 884644.2 613233 391719.3 765424.1 1684806.9 474065 653257.2 695034.8 676839.6 776612.2 400195.5 955069.1 1621405.5 398705.1 668806.7 443776.7 583632.4 1243827.1 1322390.4 447891.6 1195167.1 592465.4 560654.9 947653.8 668032.1 604067.6 662746.1 1442369.1 575614.8 793275.7 631342.3 1008391.5 1617246.1 536555.1 616197.3 433797.6 657114.7 417861.3 454379.8 391134.9 1008087.7 412713.6 522290.3 432530.7 658068.3 426395.3 497971.7 573999.4 456771.6 618464.1 459131.6 1307205.3 385915.7 446197.1 951497.6 358926.3 792203.4 538452.6 591075.9 1627124.4 1516972 688964.4 500754.5 528423.7 1463785.8 331461.5 852317.8 722439.4 1030639.5 886591.9 1001432.7 762266.6 2151012.4 885834.9 1178781.4 1103177.7 766290.6 802736.7 1646163.4 1371424.2 755521.5 955761.8 1026841.6 1999891.8 816387.4 438345.6 256955.1 879502.6 1072431.2 1334924.4 773322.3 1267715.8 316159.2 1053049.8 1287005.7 930893 730553.1 694877.9 1182756.5 832216.3 579344.2 140757.9 1548288.5 784238.7 1016349 484031.4 1938724.1 293048.4 1231994.6 646156.2 419219.7 678305 888032.6 417588 838475.8 862617.8 1429845 1655117.8 1242545.6 368291.1 598239.1 701131.9 358643.8 922969.7 919222.1 1523812.8 244001.6 1431360.7 556021.4 235714.8 1065182 304665.3 590285.8 142.9903_296.3 C02375;C05618;C06601 4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol M-H;M-H;M-H Multiple InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA 142.9903 296.3 3;3;3 142.9904_151.5 2728059.8 2958927.1 2095159.8 1719519.2 1743046.3 1618887.4 1206497.3 1555075.3 1322704.7 895536.7 1745734.7 1837930 1616082 943831.5 1419762.7 1151111.1 773383.6 1849075.8 2413180.4 1154664.2 1457926.7 1751058.4 823427.2 1247131.9 1352404 1190835.2 1541033 1809463.1 1513660.6 2040761.8 1517853.7 684146.3 1591725.3 1367272.1 1245250.3 1648044.2 1676261.4 1887674.5 859709.2 1466706.8 2225848.8 1777923.1 1289778.4 2584851.7 1723305.9 1060997.5 3171991.8 1275775.4 2010143.3 1562692.9 1779173.9 1303050.7 1702748.9 1878230.4 816796.4 1418440.5 1812059.4 1631916.5 1647494.9 2264675.6 547944.1 725605.6 1217934.7 1168886.7 1358593.9 888382.9 2382831.1 1182408.8 1599265.3 2213642.5 1469146.6 2020061 2160549.3 2497294.9 1772506.5 1651403.6 1216603.2 1776727.4 2621823.9 1296847.6 1789035.3 2449372.3 1622506.9 2417213 1403618.3 1379275.9 779565.3 1599386.6 907364.7 2591650.2 1931611.3 1536477.7 2027063.9 2347836.4 1228484.4 1204609 1089385.1 1688974.9 1413077.5 1177137.1 1216666.9 1337694.8 1324736.3 1725549.5 1199325.2 1829106 825693 945217.1 1969999.7 1361679 1403732.6 1894943.6 1789776.7 1154312.1 2239723 1130081.4 1006117.4 1852584.8 2058450.4 1450366.6 293181.1 2111277 2235347.8 1369984.6 1345287.3 1581234.6 786008.8 1160624.4 1594561.8 1741322.4 1544153 2093116.3 962298.2 1526929.8 1740159 1538816.2 1999273.2 1091683.7 1908545.2 2293954.1 2587549.6 2167053.5 1535877.5 813440.5 2139930.9 2533569.9 1671614.9 2100695 1561184.5 1874528.1 1159706.6 1301709 692926.6 1104711.2 770468.3 1908058.4 654644.4 1656645.8 1122239 1257269.8 1436312.8 870799 1199465.9 2694556 1770999.5 1591821.1 1629949.6 2135444.6 1476155.8 1404183.1 1116989.7 1562741.8 1282936.6 1918838.5 877165.7 1591812.1 1582548.1 1823333.7 2375769 1367986.9 1797869.4 2839764.5 2148069.4 2572012.6 1988217.7 1489182.3 2287340.5 1425472 2025817.1 443726.9 2040706.4 2475877.4 2271381.4 1712612.8 1868926.4 1030736.3 1916380.1 1499534.8 2549483.4 1398653.7 858339.7 1361752.6 422156.5 1006274.1 1893123.4 1578792.5 757560.8 1828393.3 1321552.2 1562338 1963083.4 1893262.2 1724654.7 2713100.9 1160073.2 1625416.2 1865925.9 2418151.1 1358566 1880117.1 784980.1 1391104.3 2225906.9 1306292.9 1583620.1 1841058 1832027.4 2296751.1 705776.5 2035192.6 2215272.6 2026573.6 1354994.6 2224716.7 1455570 2182116.2 1227605.4 2654051.6 1332214.1 1504150.4 1717602.2 2166187.9 587634.3 2050170.8 2581102.5 1227368.8 2763192.2 142.9904_151.5 C02375;C05618;C06601 4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol M-H;M-H;M-H Multiple InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA 142.9904 151.5 3;3;3 142.9962_105.4 5562141.2 2478423.9 2391040.1 2028495.4 4015703.1 4138065.8 4024759.9 4225212 2962359.5 1681430.3 1587287.2 4089237.6 3159256.5 4095914.1 2900975.4 1852779.9 4222031.9 3042791.9 3804436 4016504.2 4044276.7 3022777 4026144.4 3947720.4 4087214.8 1460220 1490252.6 3186948.5 3088521.7 2692921.1 3192033.3 3599814.5 4042143.2 4412977.9 3354322.5 4210456.2 3358336.8 4289587.6 3933819.9 3050283.4 1454668.7 3072907.7 785970 3196686.9 3051488.5 2164043 3246547.7 3347365.1 1543651.3 1327089.8 2130640 2220743.6 1366697.8 1538101.9 3421946.6 3488253.5 3879231.5 2462543.3 3789933.2 3780805.7 3805155.7 2425948.1 3860393.1 2655702.5 4057946.1 3720885.5 4017475 2664973.5 3960980.3 3802917.4 3844932.9 2771035 4433554.4 3794871.9 1163221.4 1264430.2 3531866 3537263.9 3751467.6 2380234.3 3518047.9 3523766.2 2428353.3 4084893.9 3849882.1 2960097.5 3945820.9 2644620.5 3023894.1 4153893.9 2141304.2 2580272.6 4172780.5 2760992.8 3053819.7 4325021 4283155 528192.1 450147.9 3129490 1952472.8 596504.1 1055313.9 3825737.5 2661711 4088351.5 1851583.2 2855684.6 3866658.6 3394784.8 3552234.8 3516025.1 2388858.2 2403789.8 3501771.6 2645342.8 3707511.6 2782828.4 2599213.5 3158558.5 3926071.3 3705709.4 3894015.7 944568.7 3713532.3 3989540 4531920 4100377.9 3994686.3 3999390.2 3971771.8 2544273.2 2580522.8 3726930.1 4086746.6 2446139.7 2672819.4 5431710.8 4039855.6 3935170 2800322.8 3935763.1 2794129.1 4080011 3751305 3554140.3 1926935.9 929629 1724465.8 1908155.6 1324256 878526.6 3606694.4 4069550.9 3998151.1 3863404.9 1456189.3 3945679.1 2728499.9 3811615 3620232.3 3798971.9 2727369.8 2473123.8 2484509 3651071.8 3870147.3 3964555.9 3833069.7 3962804.1 4102781.3 3918195.3 4106494.5 1759909.2 963901.8 3765245.7 3778871.3 2610679.4 3808129.4 3815636.8 2401474.3 3746292.8 3824742.6 2413950.4 3827977.9 3917302.5 3644949.3 3254208.6 3745887.1 3836909.5 3877950 3995575.4 3541062.4 2486256.9 3591748.8 3785375.1 603542.4 895070.5 1870129.9 2289571.3 1758363.2 1212486.5 4363045.1 4365635.8 4365299 4442345.3 3124820.3 3164084.6 3159326.7 3118762.2 2207297 2164116.7 2665000.9 3226013 3454212.4 2307709.1 3275701.9 2385520.1 3671872.4 3488658.4 3638732.8 3718034 1887995 680691.5 2623920.5 2618432.2 2629263 2763734.2 2936251.3 3994783.9 2910291.1 4072192.4 2948121.3 4545383.1 5556274.5 4398077.3 2944821.6 4244316 1570755.9 3078721.7 4494012.7 4603006.3 3394513.8 1432983.6 1916106.8 3765043.5 3073293.1 142.9962_105.4 - - - - - 142.9962 105.4 4 143.0044_19 483731.2 0 1156106.1 844509.7 45487.1 101550.8 286715.6 44783.7 68656.3 63797.6 334006.5 91367.6 45085.1 61005 40464 48801.2 603092 457337.3 305618.6 488653.8 66975 430866.8 291669.5 421838.5 726390.6 42585.9 42874.3 362207.7 45364.2 50515.3 45270.8 317372.5 746250.1 47120 56432.3 47858.8 265869.3 53951.5 542215.2 80811.3 54205.1 346387.1 297011.5 195972.5 68518 297456.3 48617.4 42505.6 46006.1 46278.2 0 0 0 0 436467.6 29304.4 473603.8 30836.8 333993 715019 39666.2 557555.7 38589 23791.6 714968.4 38505.6 74436.1 39564.9 636818.4 32513.2 457716.1 463093.4 34396.4 32847.1 0 0 71880.2 35773 29173.4 57506.3 383572.6 532151.8 75677.6 32760.1 518535.3 366828.7 387133.3 25517.3 19467.3 36632.8 486185.8 443654.4 34359.9 39806.5 37904 896900.1 65124.5 0 0 0 0 0 0 22410.1 32411.5 35533.2 75208.9 376511 673277.9 26228.1 28807.2 36379.3 27559.2 267009.9 284990.7 28112.3 46843.4 34320.5 30104.3 26369.9 29398.9 392431.7 464809 0 41208.5 173939.6 513914.2 620474.8 424171.3 563900.7 338609 720220.3 579382 441504.2 955591.4 31650 336732.9 0 37498.3 37461 381919.9 36039.6 29719.5 29758.2 34959.9 530154.3 0 0 0 299839 83524.6 502045.1 371908 76038.8 1224537.5 526032.5 79942 68233.4 85302.6 85443.9 734833.1 76497.9 75251.6 318820.2 93940.9 654874 316569.6 84796 84266 79428.3 70007.2 79203.3 114924.8 59204.2 68424.5 75687 70874.2 713863.2 84357.5 526381.4 421523.6 274455.1 78556.2 80316.9 454941.4 284388.6 71201.9 82046.1 783503.6 86686.5 70955.1 122048.5 71123 73629.9 91109.7 308535.5 0 0 0 0 0 0 57596.4 554704.1 46956 475434.2 574209.3 50122.6 81305.1 53848.2 71400.5 63441.7 728242.9 48104.6 53711.7 564636.9 34886.1 29074.8 88052.3 78384.5 423568 42722.4 0 0 29174.7 305497.7 105291.3 49602.5 345580.3 84864.6 638864.9 859172.6 523099.2 42037.7 0 42295.5 38650.9 622409.5 485493.5 45687.5 84741.8 524789 38796.7 43133.6 118045.9 0 561121.4 143.0044_19 C04691 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate;3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate;3-Deoxy-arabino-heptulonate 7-phosphate;3-Deoxy-D-arabino-heptulosonic acid 7-phosphate;DAHP;2-Dahp M-2H Unique NA 143.0044 19 4 143.0212_180.9 221659.1 667318.5 521439 587107.7 311057.5 537592.6 386357.7 444925.2 493461.5 492233.8 532918.6 420574 219558.9 275044.8 344202 373190.2 310358.3 438403.2 403937.6 445049.3 454943.8 398989.4 192400.3 540779.1 385377.8 396536.9 433165.3 385814.7 144570.5 627573 544056.4 291786.5 550710.5 337074.8 397270.8 647973.3 731912.8 417649.8 248352.5 640287.2 334102.4 479199.1 591847.9 497686.9 484748.8 479295.3 488849 377782.1 405416.3 517920.1 352610.9 333694.2 497199.5 465870.7 588638.7 187604 712470.6 535226.4 264258.4 351204 347721.7 627994.3 470641.8 680656.8 348487.8 271754.5 416416.9 536944.9 359632.7 563138 508283.3 446427 586090.8 456633.8 523313.5 369749.2 297628.3 408525.1 409820.8 537544.3 288229.3 226681.7 484690.1 371601.5 392176.1 219905.6 327120.8 492367.6 426300.1 506005.6 369356.4 163410.4 560629.1 477952.9 340459.6 367430.9 488228.8 438850.8 659223.3 551529.4 360173.6 531110.9 322057.7 378997.5 592194.5 247494.1 604688.8 365552.7 265858.3 402290.5 514841.2 298791.6 658179.8 631294.3 616699.3 416731.8 442269.8 554363.4 518563.3 169638.4 487048.1 355557.2 492615.6 517599.4 359722.4 517138.8 443525.1 255313.9 449752.2 379828.6 349324.1 622869.9 355285.3 523215.2 602753.7 505503.3 469970.7 303299.6 480704 168428.4 292698.7 382756.6 266187.6 505688.7 758608.2 420966.6 405600.9 403837.6 516736.6 493843.1 669101.8 419414.4 357414 520780 214564.4 478920.4 503872.4 288052.8 422279.6 519851.3 415851.8 420195.1 502929.9 500110.6 552004.1 219530.7 389006 589057.8 323589.2 499763.2 494642.9 284096.5 249990.3 560977.5 278289.1 542448.7 595269.5 313256.2 607130 410252.7 325404.2 243495.4 341431.9 469411.3 544444.9 347737.8 399805.8 534165.7 483847.1 294995.5 549967.3 673460.4 498419.9 358416.8 490455.3 559641 665963 144491.7 491934.9 409162.8 438984.2 369384.2 454830.7 519747.7 522029.8 305075.5 457621.4 416912.5 420557 422198.6 241838.6 537873.2 603035.5 567999 435185.8 551983 597827.2 397494.4 177943.9 483966 512256.9 172811 225121.6 490439.7 238966 480835.8 721043.9 361216.8 377220.9 494211.4 378263.2 498590.7 432205.8 495275.5 91776.7 452772.3 638755.3 471280.5 342407.9 354115.5 526499.9 439917.2 496241.1 500030.7 619988.5 658986.3 457468.1 143.0212_180.9 - - - - - 143.0212 180.9 4 143.0349_290.4 1485017.7 1174658.6 1355724.9 623276.1 1454020 743014.9 797383.5 942744.9 1104747.1 1264598.5 1650159.7 1682681.3 1430707.9 2319225.3 1372743.5 1569995.5 1032166.8 1405959.1 1895795.6 1435374.1 2395985.1 1722559.9 1292056.1 1283372.3 1525045.3 1248254 2529270 1788224.4 1762180.5 2570450.8 2835727.6 2318818.9 2565090 2419830 1463245.4 2606467.9 3026788 1802099.1 1520375 3003762.7 1678019.7 1865132.1 4073337.6 3199611.1 3526088.9 1782422.9 1890750.6 1946771 2006242.9 2251574.8 2812712.9 1015615 1742433.6 1136585 1143885.3 1246155.2 2260122.3 1275571.7 1729236 1007954.4 2189200.6 1250738.8 1597276 1293147.8 1439619.2 3530984.3 1468875.4 762346.9 1080708.4 4080544.5 1839946.2 2685414.5 1795565.9 1171567.3 1335062.7 2601244.2 1498986.6 1520160.7 3016469.5 1334741.4 1741506.4 1536014.8 2216579.4 1781449.7 2494055.5 1760112.1 2255716.7 1937661.2 1803839.9 4376147.8 1668519.8 2150492.2 1579266.4 1888149.1 1310027.7 2208031.4 1748560.6 2927910.8 2481660.2 3125389.8 1257606.4 1610542.1 2208795.6 1338076.6 1731382.4 1754468 2419814.5 1199713 2278300.4 2406230.1 1322735.9 1325476.8 1570909.2 1238240 3026333.2 1578378.5 1861878.6 1001128.1 1939302.9 1996759.5 1124581.9 982999.1 2323440.9 2737599.4 2088565.4 3011343.2 3111205.6 1711917.9 1240325.4 1079933 1273551 2763333.8 1878442.4 1343755.1 719449.1 1531476.1 2042816.8 4687906.2 2021680.8 1580875.9 1404446.7 3523513.2 1848189.6 1488531.8 1658444.7 2381316.7 2602862 1955522.8 1367012 1963303.9 2028203.4 2003083.4 1877826.7 1762909.9 2006112 1034384.3 1155872 1442393.7 1385098.5 2803274.8 1353470.6 1711138.1 1489417.5 1703494.5 3712129.9 4192847.1 2120507.9 2718680 1221366.4 1796152.2 928228.3 1683283.5 1491129.7 1789423.8 1656975.2 1912773.9 2546664.2 1595090.3 3228097.7 2222662.2 1353188 1817325.6 1232316.4 2260170.8 586766 1397031.6 1317553.7 1193004.7 1221857.8 1458151.2 1339101.5 1908668.1 2703271 3104392.7 1582061 1435526.8 3212179.5 4250691.8 1266423.2 1080740.4 2369746.8 1630183.4 2623471 2279606.3 1658177.7 1798344.2 859139.8 1516461.9 1775380.3 1272701.2 1745977 2367564.2 4655058.3 1522437.2 1581304.7 1959023.3 4529672.3 1737660.5 1530441.6 1101589.6 3590724.9 2648610.2 2612758.5 1424547.1 2034748.8 1782102.2 1961098.8 1207014.1 1452488.8 1423748.9 1843798.1 907931.6 1842495.5 2129389.4 1778722.9 1741727 1780095.2 3034360.3 3104053.6 1231999.7 1496044 1465089.3 1479446 1505612.8 1301482.1 1299656 1844221 143.0349_290.4 C00922;C01757;C02295;C02930;C19821;C19822;C19826 23-Dimethylmaleate;Dimethylmaleic acid;Triacetate;35-Dioxo-hexanoic acid;Methylitaconate;2-Methylene-3-methylsuccinate;2-Methyleneglutarate;alpha-Methylene glutarate;2-Hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one;Microthecin;15-Anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose;Ascopyrone M;15-Anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose;Ascopyrone P;5-Hydroxy-2-(hydroxymethyl)-2H-pyran-4(3H)-one M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CGBYBGVMDAPUIH-ARJAWSKDSA-N;NA;NA;NA;NA;NA;NA 143.0349 290.4 3;3;3;3;3;3;3 143.035_25 3934027.4 2255483.7 5633178.6 6413536.2 12306200.1 5472219.1 14558459.8 13537235.2 7128182 4523802.1 13433130.9 11281429.9 7567357.6 9400644.5 12875716 9899472.2 9845113.7 5217872.9 3311264.4 5862469.5 7814762.1 11407837.5 12554483.6 12262485 6110417 5451231.3 6584146 10849576.5 7253532.8 6254653.6 7504949.5 6443107.6 4848249 11210172 4718691.5 9281891.9 5128691.6 6593766.2 12694222.1 4939604.1 4771104.5 4839137.5 5768945.4 8217117.2 8758433.2 9539642 4559491.2 5281231.1 5392117.2 5334782.4 2259933.2 2026106.6 6529422.9 6073328.1 5373765.8 4890271 9199071.6 5454397.6 11659397.3 12160188.3 6167878.4 11000913.7 10345473.4 11904015.3 10880958.4 7857122.6 5763113.8 14568709.7 6137017.1 5606970.2 5625597.1 4649144 6035388.8 7660944.4 5325988.5 5761108 7285537 12271813.5 6300538.4 7911016 5345439.5 16508277.7 5417810.2 12914945.5 11873577.3 9247549.1 6419973.2 10016561.2 5364561.3 8784510.4 12496084.4 4628842.1 6022631.7 10780530.7 5484615.7 9943308.3 5327514.9 4369583.2 4356319.4 1405024.1 2467959.7 4420939.7 4925020.7 11931765.3 4573215.3 9498443.8 6917268 4870378.2 6048230.6 7998569.4 10833608.6 8998992.8 6488066.4 7585130.3 6992254.1 8528326.8 5765175.7 11762244.7 9283168.6 7428020.2 10486031.7 6159915.8 5111060.4 6057134.1 5282936.9 5812972.4 3674154.4 10493087.6 14227140.5 12532713 10021465.6 5337263.7 4871003.9 3780574.6 5415912 12611226.7 13367674.4 3022900.2 10731931.2 10481568.4 13150760.5 5320666.6 10502910.5 8946691.5 7431737 14057080.5 7499675.1 7781127.5 2802104.5 1898968.7 4589620.2 3773897.9 12324505.9 10985419.7 8934396.3 10703633.6 6113444.1 12381957.1 5717903.9 5720727.1 6303690.1 5875716.7 8690350.1 6521573.2 5453506.2 4421048.7 5869463.1 5022672.7 10844494.5 14732670.7 13551880.1 6776150.7 10846390.1 6101775.9 3778292.8 10704788.9 6381937.9 11883104.2 6380518.2 7509580.7 6157945.7 7204614 7898727.4 8115633.3 9505888.7 5512241.5 13308660.4 4121972.4 14797254.2 6897431.9 6909509.5 10613149.4 5245379.8 4481645.1 5978130 12736494.1 5173320.3 4682861.4 2579281.9 2317287.5 4848950.8 4589955.4 5418533.1 13108338.5 13095586.1 10017834.4 12693415.3 11744021.8 11992549.5 6352769.7 8012197.9 11101243.2 4539611.1 11506879.6 7613761.9 13770668.6 6809846.1 10795422.4 5975809.9 8972909.4 6715875.6 8079234.7 5853042.7 5476966.3 7696179.5 8024470.4 11811853.3 12763189.1 12531143.5 7448973.1 8203647.4 4037724.2 7268514.8 7014424.4 2758840.6 5624807.9 4630317.5 12441941.7 4622881.6 5169326.4 6811410.1 6420908.7 8132241.2 4171069.1 4180912.7 2100145.6 3403083.5 143.035_25 C00478;C01088;C01989;C02360;C02488;C02991;C03652;C03761;C03827;C03979;C06158;C06159;C06474;C06478;C06485;C11592;C16390;C17209;C18028 Lichenin;Lichenan;(R)-33-Dimethylmalate;3-Ethylmalate;2-Hydroxyadipate;2-Hydroxyadipic acid;(R)-2-Ethylmalate;L-Rhamnono-14-lactone;L-Rhamno-14-lactone;(2R3S)-23-Dimethylmalate;3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid;Meglutol;2-Dehydro-3-deoxy-L-fuconate;2-Dehydro-3-deoxy-L-rhamnonate;D-Fucono-14-lactone;2-Dehydro-3-deoxy-D-fuconate;36-Anhydrogalactose;36-Anhydro-D-galactose;36-Anhydroglucose;36-Anhydro-D-glucose;15-Anhydro-D-fructose;Diethyl pyrocarbonate;(S)-2-(Hydroxymethyl)glutarate;2-Deoxy-scyllo-inosose;2-Deoxyinosose;2-Deoxy-L-scyllo-inosose;L-Fucono-15-lactone M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;InChIKey=OTTXIFWBPRRYOG-UHFFFAOYSA-N;InChIKey=YVYGHRNLPUMVBU-UHFFFAOYSA-N;NA;NA;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=FFYPMLJYZAEMQB-UHFFFAOYSA-N;NA;NA;NA 143.035 25 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 143.0714_293.5 940711.2 989265 1822284.3 1404538.2 1327746.8 1226933.8 636691.9 800132.2 713107.2 1256205.5 1659343.5 645993.5 574482.8 624612.4 1232553.3 883623 1037068.8 1310016.7 1764705.5 935849.9 1082669.4 760575.4 566490.5 1538096.9 772158.3 799130.7 778836.5 1274255.6 1207271.5 1777785.3 602948.5 965331.7 1025882.4 859280.1 1483575.6 996060.6 1453001.7 1023882.4 645717.6 744813.4 650690.5 658980 847812.5 892914 1816600.9 737345.5 1579428.4 743376.3 756532.8 1391453.1 370516.3 802334.7 771472.9 967534.4 971025.5 1586708.5 1398420.8 995457.2 1935911.9 1405080.3 623632.9 1109877.3 877520.7 807080.4 656030.8 2014085.3 762203.2 666047.9 767601.1 1284513.3 1178138.1 1732607 473967.9 1299610.1 1253408 1832857.5 924999.6 634929.6 803347.4 1148099.5 876543.5 552311.4 747932.1 834768.5 613973.2 977070.7 767534.2 915896.5 582335.1 816088 778059.8 604774.5 864434 1047105.6 1154302.4 1159727.7 834172 1558092.8 1563433.8 1405729.2 1811523.4 1945755.2 1098406.2 1932935.4 1592993.5 1911444.2 894936.8 964114.5 1114011 1689957.5 913155.6 1115056.6 972243.8 608346.1 980006.1 879751.3 796045.4 866286.6 935294.2 1429882.2 785124.8 1184077.3 709389.4 612848.2 1068466.8 539949 593994.8 444476.8 970826.1 1222918.6 717691.2 758347.2 700213.4 1608178.2 905687.6 720387.7 633732.2 825282.7 920680.7 1302646.4 923518.8 658189.3 811015.9 973961.7 730708.1 1051681.6 716298.9 975889.1 678977.2 887631.8 720371.2 883585.8 718620 704229.3 1005884.2 818363.5 656694.1 725278.6 736681.6 717329.2 757669.9 677761.9 613146.9 747856 798851.8 1208476.6 1193745.7 1418455.3 973039.4 599705.5 620698.8 622606.7 819736.4 915810 1310210.4 819849.9 616263.1 1013922 1773465.1 1761975.7 725906.9 1507705 910320 2485558.6 1004420.8 995298.7 1276286.8 1353919.6 881889.4 1225354.3 972976.3 1130486.1 1714860.3 889231.5 859796.1 1543206.1 901616.6 1843565.5 981723.5 731014.1 490469.8 1355922.9 893032.5 1254314.3 861855.5 1740301.9 1652607.7 889673 554236.4 977295.1 750048.4 1223518 907500 585505.2 770398.7 960346.8 1287821.2 787877.6 1140874 874411.2 1391210 1693937.3 1293065.6 1530530.8 760816.7 1066686.2 622947.1 879989.3 1045017.9 862018.3 759615.1 1929829.8 680228.8 1791792.3 1717354.4 1439797.1 494167.2 1671806.6 671663.8 785112.2 893909.4 424514.3 898074.6 1168391.9 762912 828916.1 762979.4 143.0714_293.5 C04404;C16590 trans-4-Hydroxycyclohexanecarboxylate;7-Oxoheptanoic acid;7-Ketoheptanoic acid M-H;M-H Multiple NA;NA 143.0714 293.5 3;3 143.0765_75.2 766882.8 407476 524257 0 0 8096.5 400884.8 169076.8 0 19707.7 167344.7 41268.4 10994.2 97918.6 635011.8 141584.6 136822.8 0 48185 18694.9 8937.2 0 29588.4 31397.7 0 0 0 41778 24758.4 19801.5 839964.7 0 41779.5 0 36943.5 25801.2 1495.3 89613.4 251508.2 31985.6 0 0 16934.8 43442.8 10578.4 25463.7 0 7742.3 0 557138.8 451656.2 537466.6 0 964443 77576 15152.8 153638.1 24424.9 39517.7 25503.5 88211.2 73776.5 9120.7 105008.2 34329 21116.6 142825 62915.3 68228.8 48783 109162.3 52771.7 14135.2 0 0 0 4879.5 22050 0 58736.5 25664.6 166274.9 131276.2 62166.3 50269 141157.1 71411.3 36032.8 39063.8 7550.5 48878.9 0 33854.3 15692.8 179112.8 73517.6 108500.9 439127.5 1077421.2 436376.8 527765.3 0 398084.7 71942 94004.4 87291.7 99471.9 0 8649.6 66298.4 77968.5 0 18753.1 9751.2 97726.5 0 124802 65139.9 125121 16078.7 46824 49868.6 0 0 83124 62459 87335.9 19294.1 23774.4 42782.3 826039.4 119506.5 28906.7 8212.1 0 106596.5 721749.3 0 30333.1 68480.2 36208.5 169827.3 79838.2 99147.7 47779.8 99808.9 0 0 753762.5 376168.1 0 0 31442.8 0 151968.9 38915.6 7985.6 23809.7 121886.1 76203.4 81626.9 18902.4 446897.7 44794.2 11751.1 60838.9 29355.3 48693 114942.3 36755.6 38213.4 6492.7 25520.9 0 0 78257.1 22454.9 29838.1 47447.5 39966.6 125406.7 40662.1 23730.1 43160.3 140868.9 27535.4 40595.8 64888 320413.6 50950.4 19308.4 45782.6 28693.6 75500.7 139250.8 493369.9 0 1346485.7 322757.3 175709.7 0 0 84617.3 91065 204547.3 53416 70942.6 140905.9 53712.3 56722.8 72380.9 89792.4 75677.5 62973.3 51721.9 59813.8 71889.9 66895.2 88378 168726.9 57698.2 70591.2 0 0 54827.3 62822.1 59083.3 1575496 105310.8 78868.8 61605.6 60005.6 54798 57129.2 0 52337.8 60231.2 59588 0 69002.2 54962.1 91930.2 69287.8 0 0 132978.4 358662.8 143.0765_75.2 - - - - - 143.0765 75.2 4 143.0826_38.6 0 5527134 5577921.6 4853300.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6926753.2 7549494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4632870.7 3838893.7 9266784.6 9528159.3 12159604.5 12672009.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8532124.4 8114556.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4956984.1 5466827.7 6992217.6 9336452.2 6864692.2 5720943.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6464867.4 0 0 0 0 0 0 0 0 0 0 0 0 0 660210.7 0 0 0 0 0 0 0 0 6299554.7 6775017.4 11617888.3 7477505.6 5531106.7 4062076.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9899391.5 3573217.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4610277.4 4286724.2 8801402.5 8448364.3 6728166.9 6382713.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9674947.6 9698771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2742510 3287061.8 3911272.8 0 143.0826_38.6 C16837 4-Amino-1-piperidinecarboxylic acid M-H Unique NA 143.0826 38.6 3 143.0866_90.7 92217.9 0 218255.4 107772.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103076.1 113532.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1755068 0 0 0 0 0 0 0 114635.8 118658.1 0 0 274644.5 269225.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284939 275267.5 0 0 0 0 282045.9 0 0 0 0 0 0 0 0 0 0 309585.4 0 0 0 0 0 260213 242392.6 0 0 140806.1 109255.5 0 845154.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114685.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164690.8 164253.9 0 0 293256.9 301522.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304843 277757.9 0 0 0 0 0 0 0 0 0 0 0 297866.9 0 0 0 0 0 0 0 314247.9 0 346657.1 343865.2 0 0 0 0 0 0 0 0 0 0 0 2760883.8 0 0 0 0 306901 0 0 0 0 0 0 0 0 29831.4 0 0 0 163364.5 0 0 0 0 0 0 0 0 0 0 3861286.6 0 0 0 0 0 0 0 0 143.0866_90.7 - - - - - 143.0866 90.7 4 143.1077_223.7 19487706.8 19384326.1 0 14890364.7 17752768 17562349.8 19848693.9 9785404.7 13663171.2 16653322 11499957.6 22651363.9 21997847.2 8093001.4 14374974.8 14323498.7 21992778 20632438 10750474.1 17127629.8 6637613.9 12185354.5 20562455.3 10169570.3 19910093.3 8109777.3 11607480.8 9242613.9 10410036.1 11061324.6 13408266.4 13829567.4 15539054.2 14023326.4 18808584.6 16263607.7 18536450.3 17409629.1 11701237.7 9611902.3 23395694.7 23782973.1 22548911.8 23812992.6 23748078.7 21082456.9 18540262.7 13937981.2 18759405 9957387 8701775.4 15709225.1 12345052.7 10376682.9 16816562.6 13100297.9 6654629.4 13566756.9 13500724.9 11539721.8 13735126.1 13189036.2 10823004.2 15918119.9 9085352.7 15695822.6 9257040.7 7747514.1 17958951.8 18460555.9 26098630.2 27066430.9 17687522.7 24824289.6 8266969.3 21757526.7 24273160.4 15732525.6 16057767 23307982.2 8560425.8 13405311 15604217.9 8169582.6 8110850.4 20292060.8 8757975 18328790.5 19336515.6 17216194 19801127.5 10154934.2 20591506.9 22524432.3 20878302.4 23804379 9841236.7 19977182.4 16425102.2 24046023.1 26707504.7 12835419 13700697 30016014.6 14250789.2 30248681 18722826.9 19018703 16546586.4 16897997.3 20130236.7 19557667.8 20363889.3 11492912.7 18204548.6 19191733.8 14880381.6 9352781.8 19151945 19578679 14530392.6 11055829.8 15769812.7 16035378.9 14261484 17671906.4 18795055.5 11670497.2 14804818.8 9402859.7 17436759.6 15340693.8 13860839.4 6539663.4 15176820.6 10622551.2 9379216.7 14648348.1 16820446.1 12359082.8 12711623.6 5799827.8 10733938.2 10634366.5 14027246.2 10652735.4 8267474.2 6474744.9 9024493.5 18418176.2 9572029.8 13104893.9 14449987.5 7814222.4 18334188.2 12839402.8 17965391.3 17863851.5 14429984 14809254.4 7631456.2 13842861.7 21710159.8 18135624.4 9473263.8 16861796.9 13392829.6 2405265.7 13723485.5 8127275.4 18249053.7 12901614.6 21612147.4 12667965 14590582.2 16082047.3 15698143.4 16249826.4 22324570 23158532.8 21876938.1 10255273.5 23058079.3 4442155.1 16125265.2 23888996.4 10520365.2 21552698.5 22211286.2 21897376.5 2711339.2 21506042.7 14701365.8 15580638.1 20607441.2 19813765.4 8294295.2 20582950.7 14578213.5 5010297.8 14588957.7 9581501.6 11846571.2 17602627 10953463.8 14435254.5 12673005.8 18432445.4 21143802.8 20045638.3 13917564.5 7775871.5 13488908.2 12192420.6 8580886.1 13485798.5 11846543.8 17264999.3 16225250.8 12768962.9 14559580.5 26008228.3 22223684.4 17282264.7 18842349.3 22017895.3 18408714 24666968.2 21008688.5 8342085.1 14321334.4 16738768 6846397.9 14612063 19600297.2 18994502.7 12488322.1 6602016.1 7643728.6 12323804.7 12256239.7 14533459.9 27673424.4 17200797.7 23934576.3 23678797.3 19617093.5 143.1077_223.7 C01412;C02845;C19237 Butanal;Butyraldehyde;Methyl ethyl ketone;Ethyl methyl ketone;2-Butanone;Butan-2-one;MEK;12-Epoxybutane;1-Butene oxide 2M-H;2M-H;2M-H Multiple InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N;InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N;NA 143.1077 223.7 4;4;4 143.1078_75.1 47795822 29861993.9 5266564.3 6792248.7 5247691.6 6811517.2 5253980.6 5007501.3 6995056 8509883.9 6503495.8 4914069.3 5391930.5 3398793 4453065.7 5214005.5 5523458.1 6085146.7 10166672.8 7470777.3 5862738.5 5934736.4 5377448.5 5449457.5 6168119.1 6494396 6351353.1 9962158 8429636.6 6420319.1 5690779.2 5234105.7 8722221.6 6478778.5 7478958.2 8633144.3 6905321.1 6945065.4 4874923.6 7177139.6 6141441.3 6678329 8209238 8019080.1 7901520.3 8311935.8 6505061.1 5761639.4 6874015.9 6628665.9 35653176.9 44444848.6 6778445 6728451.3 9653749.2 5428640.5 4071044.8 6326804.1 4870395.8 5652277.4 10855599.6 9772142.4 5293435.7 11938859.4 8139453.2 5809848.3 2901338.5 4348364.9 6929098.9 6371478.1 12957047.9 7864208 5748528.9 4549812.5 5306137.1 7421344.9 4244130.6 6138919.4 2678170.6 8564756.8 5889022.1 16370563.9 13481508.3 7510811.9 7636861.9 2986854 8695085 7288752.6 8014403 5224599.2 8195583.6 4970486.7 7053534.2 4902667.4 3492421.8 6557256.5 12064903.5 6420575.6 5171082.6 40609945.8 37828595.3 5663042.6 5960336.9 8386374.6 9626355.2 9054861.9 8856948.2 5405590.1 5276993 6809103 5099520.1 6682009.2 4401941.3 5606880.3 9756817.8 5057900.8 11269322.9 4549528.7 11568754.8 5856003.5 6457489.5 7491914.1 5551392.2 6658790.6 6967820.6 8807781.2 7275790.7 6508260.3 6137497.6 7646971.4 4477354.8 12329260.4 8192780 6400557.3 4081851.9 7507840.8 5739633.4 4505980.4 7861700.4 7750038.7 6318256.6 6909737.4 8541646.3 4983401.8 8173316.5 9449551.7 7807799.4 7446645.6 50582680.2 43528521.6 6177215.7 4432670.2 6510095.4 3212836.9 11152643.9 5884480.9 4810222.2 4862456.2 3350354.4 7583285 8354669.5 5286906.1 4740448.9 6962063.5 5493927 8723432.3 7483669.1 8478126.2 12367187.1 6557102.3 7469520.3 4248821.5 5387302.2 6486915 5547432.2 9056743.2 5969103.9 5753942 6409201.8 6045681.7 12146645.8 6563627.7 5199909.9 7600854.3 10911628.7 5877553.8 7382383.4 6275992.9 3956163.3 8382020.6 7624859 6827451.3 7518613.2 8195502 8592346.4 3604067.8 13659471.5 8532639.2 43463102.6 29400239.3 5920925.6 5745203.2 6024704.2 6769491.9 5371679.4 5596954.6 7978742.4 6044315.3 5281926.3 5668093.6 8208876.3 10879678.3 8838208.1 7221231.6 4627016.7 5719201.9 6974184.2 7591794.4 9618287.3 5222929.9 6395564.3 7578172.1 5308630.6 5505207 6053982 7308176 6775486.5 5634552.1 5267079 6984082.9 6209294.6 7792470.8 6913947.8 5734479.3 7549616.4 5972358.5 6844121.2 6257926.4 6130800.2 6786539.8 6095875.6 5830590.1 6928804.9 6547821.2 5979082 29415793.2 50948435.7 143.1078_75.1 C06423;C07185 Octanoic acid;Caprylic acid;Octylic acid;Valproic acid M-H;M-H Multiple InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N 143.1078 75.1 2;2 143.1391_75.1 562531.5 314084.9 217462.8 110533.3 65054.2 47742.5 184012.4 22638.9 40343 30743 55598.3 0 0 191618.2 445137.6 26389.1 0 5327.6 57025.6 19934.5 7067.8 31182.5 739.5 31913.5 140743.1 529748.1 597389.5 46398.5 48717.7 7680.1 70273.5 14489.9 40106.2 6725.6 35171.8 32308 13679.5 15331.7 28662.6 30469.4 6885.1 9179.3 51685 22024.9 17424.3 25053.3 75372.3 0 1079472.1 301434.2 335564.8 257900.5 1452690.8 518670.4 77566.3 51438.8 72329.7 63370 49896.5 55360.9 84229.4 75298.2 48539.6 92495.4 68660 56842.1 126859.3 49952.6 60457.3 57102.2 90660.9 66488.3 52939.6 68164.7 297340 108489 65745.6 52789.3 42006.5 72870.8 51857.7 111153.2 98173.8 64805.3 67111.3 239316.5 73853.4 60016 78924.5 61802.8 62872 52730.6 70755.8 51944.5 48300.5 62129.4 90021.1 0 0 211186 493717.8 0 618826.8 80347.2 81083.6 95535.6 88617.7 17385.9 87474.9 26185.6 223849.4 140583.3 103974.4 14813.4 75229.2 47387.1 115241.5 90509.8 117648.9 881 0 93972 303210.4 0 20571.3 43601.8 70894.8 16770.5 9847 31641.9 28471.6 112846.5 41051.4 15214.8 0 39079.9 35549.2 0 27449.8 58756.7 17743.6 106418.5 71866.3 4546.6 55619.3 89603.4 812835.3 0 725720.1 617908.8 0 0 94115.2 0 200852.8 70065.4 24015.6 0 84510.1 53787.1 117860.8 144447.8 634261.9 14623.6 0 227683.7 26539 69006.4 142805.8 44648.5 259450.7 0 422311.3 0 0 103620.2 10520 7952.9 12658.5 226352.9 159792.4 25183 101199.6 30891.7 189621 8622.6 19198.5 33980.4 105621.6 53995.9 42087.6 45776.8 38859.4 46228.3 56643.4 0 0 0 484583 396553.5 0 0 14142.4 350739 530216.6 15442.2 64409.6 18599 285466.2 2254.1 45010.1 127352.4 44693.2 54401.9 49372.6 11241.5 28576.4 77513.5 119416.6 74560.5 289664.2 59203.4 0 0 22958.2 10571.4 24744.8 131860 118133.6 32014.2 13798.4 49381 37136.4 37266.3 0 8385.3 78020.7 1570.3 0 21906.9 78692.5 6836.4 34454.4 0 0 286379.2 983732.5 143.1391_75.1 - - - - - 143.1391 75.1 4 143.3243_217.3 1062075.3 850790 1164906.7 1107835.4 1055693.3 893754 781094 973571 972755.5 826181.4 619351.3 655423.2 848848.7 1103958.4 710440.7 1422400.1 1417672.7 1953951.5 1398501.8 545788.6 1225377.8 1062279.9 686409.4 571864.1 653393 936250.8 967424.8 1033281.9 1024589 516208.8 3611995.8 914607.7 429374.4 2737932.3 1655773 388212.8 403713.3 540812.6 608141 2847281.8 727432.1 818063.9 362839.1 323819.8 630574 643086.7 2120411.6 639712.5 643973.9 610632 668436.3 607128 772293.2 766426.1 627228.4 1316139.9 681575.9 978498.6 1040297.1 958062.9 665823.5 704437.5 496825.4 579978.7 629846.1 0 1395961.6 0 0 0 0 787953.6 0 1240242.4 635957.9 685845.3 517077.9 1583821 770848.9 0 701795.5 3065533.9 1386259.5 0 1611839.2 672265.8 521338.3 1254368.5 697237.4 0 1113175.7 741511.4 1457070.2 541369.4 0 3682859.5 0 596249.2 507910.9 490692.5 389850.7 396834.8 346393.5 0 1038621.3 720203.5 2828712.6 292937 1747427.2 1431726.5 1755550 314474.5 0 1281921.4 396627.2 1402766 0 0 1042395.3 1035006.9 349960.8 0 847766.5 607731.3 0 0 2733852.7 0 0 356030.5 742502.7 0 0 549370.1 0 982305.7 0 0 0 0 0 0 0 1417754.4 0 0 0 1602959.7 809189.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1067706.5 2543129.1 0 0 0 0 0 0 0 456583.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009962.7 759643.1 0 1211348.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.3243_217.3 - - - - - 143.3243 217.3 4 143.4519_216.6 521283 319716 357734.4 365317.7 186402.4 334919.8 327707.9 343040 420412.5 388704.6 2194589.4 249126.2 361171.1 409058 291774.1 1496785.4 1029146 710117.8 600561.2 280684.2 301273.9 525087.7 303079.1 1259466.9 1136749.1 313616.5 358827.2 486286.1 552279.9 500613.7 0 468123.7 2646133.6 0 623779.9 0 2024196.1 1162282 338693.6 926637.5 334249.8 724853.4 285389.2 0 276871.3 353895.2 0 546648.8 1503250.6 1602408.8 676079.3 1094393.8 1151982.9 112639.4 185687.2 1604950.6 600936.6 358237.5 0 324436.4 1735675.2 127131.7 0 611017.1 612807.3 0 0 0 0 0 0 0 0 1905463.5 0 0 0 0 0 0 234042.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1621430.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.4519_216.6 - - - - - 143.4519 216.6 4 143.8278_224.3 569764.6 538470.4 652692.4 499828.5 481721.2 342358.4 399388.9 441387.9 441471.1 1542000.5 946266.5 328980.7 824643.3 312230 711021.5 1174505.7 464173.5 1168779.8 745339.7 2075912.6 0 233535.3 540390.2 0 1300181.6 427971.1 483503.9 150132.9 145897.6 0 0 1362411.6 0 0 169608.9 0 0 0 0 0 0 0 0 0 0 0 0 0 661065.1 235051.9 966473.9 529238 496705.3 890525.7 0 944353.2 0 0 0 0 0 0 589315 0 0 0 0 0 0 0 0 0 0 0 0 119448.5 0 0 0 0 0 1766628.9 0 0 0 440078 0 596382 0 0 1408894.8 0 0 0 0 0 0 149307.8 1099447.8 937065.6 1748616.7 1022556.6 324536.2 944700.3 0 0 1061114.5 1132796.6 364435.8 1032109.7 172149.5 141263.4 0 302469.6 1367399.3 577214.2 602924.4 1437097.4 340451.6 439962.7 0 384694.6 1118215.7 384158 439123.4 723452.7 463774.4 1488688.6 634139.4 288148.6 125866 1112782.7 585367.1 315340.3 250517.3 261505.6 350422.4 0 486177.2 539750.2 370358 407643.8 0 0 334879.8 491617.5 447932.7 427783.9 271685.7 1466677.8 353597.7 372226.4 551600.1 128273.4 642693.7 207400.2 463066.2 352455.6 350844.1 657647.6 284859 271788.6 435792.5 2363608.3 465957.5 692453.7 539332.9 639963.2 380690.9 327947.1 428564.9 457545.5 675940.7 402796.3 408373.8 1862096.2 724921.7 427469.5 758662.2 925479.8 1031078.5 881250.6 381140.6 616342 704588.1 485658.9 1143624.2 1021015.5 0 644646.6 0 366146.7 648622.7 820520.4 803114.8 266318 501601.3 498935.1 416327 540317 296576.9 257818.1 723740.5 681214.4 265439.2 320836.8 652249.5 303827.4 79002.8 476342.5 624681.8 838761.7 737939 260044.5 565333.1 327612.2 1088144.4 349780.7 586831.3 568019.7 717352.4 641982.7 2060467.6 120747.4 734605.2 676319.1 256960.2 193093 793588.8 730669.1 774282.7 760148.4 423514.8 806039.3 0 510250.3 0 503700.6 756220.1 753724.3 0 851531.9 1380963.1 85348.4 1749645.4 0 885239.1 143.8278_224.3 - - - - - 143.8278 224.3 4 143.9156_148 1034080.9 3506115.9 1122485.5 5314206.4 973435.6 2351631 1421325 1610327.1 3017468.4 939287 1494655 882166.1 619843.9 252270.7 823157.5 501393.7 1029042.1 977198.1 761018.5 618216.1 308817.2 453556.7 570032.4 262830.9 440221.6 6652471.3 5908235.9 2669901.9 1038448.5 598369.2 505222.9 277251.8 779257.3 297090.2 304004 131645.7 74200.6 297851 147833.6 0 0 4636.4 0 0 110865.6 315750.4 235300 478893.1 3937524.4 3723663.2 5433397.1 5206979.3 3219546.4 2969942.4 1663367.6 797625.5 406232.6 452404.4 487702 229332.2 562998.9 389044.5 368223.4 267692.8 442173.8 344397.3 530485.3 376491 442411.4 521697.5 301821 369554.4 435594.3 388143.8 4008015.9 5871933 2586538.2 1051314.6 520102 283533.2 518340.9 506374.7 828842.5 564696.3 550331.3 572283.7 565999.2 314962.6 618054.2 563711 641105.5 507494.4 683913 651323 715678.6 688564.1 666002.6 5544133.3 5651406 7236062 6218626.4 5182304.3 5285243.4 2595484.1 954010.6 894199.3 773998 539761.8 709068.8 613356.9 725589.5 665622.2 700924.4 660253.8 565257.9 708389.5 614259.8 606208.6 620768.4 609542.5 572614.2 486906.9 479456.1 4561775.2 1984682 453401.9 619772.2 654941.6 614817.8 542499.5 443163.2 597561.8 558111 705801.8 675238.6 549534.4 413831.4 667018.3 717250.8 608434 611101.7 654824.3 520610.2 676339.2 530429.5 440057.8 5454961.2 4360608.4 7866395.7 10011665.3 5547797.2 674213.1 1702510.4 1123996 1245430.4 551180.8 492720.5 868952.7 645414.2 866961.7 782746.9 599830.6 489327.6 676704.8 554745.7 1087018.4 660771.4 855441.6 437793.6 498704.2 681074 841618.9 607951.5 4855837.4 3587866.5 923584.8 377580.1 686494.4 700310.5 689362.2 782334.2 785322.1 588368.3 818123.9 319412 536626.2 729864.3 757729.5 475175.8 516353.3 619266.2 562530.6 685735.4 474698.3 547851.9 755694.9 3757296.6 2340686.4 2519348.5 7280030.3 3765978.3 1103022.1 2070289.5 625957.5 962322.2 1023173 1028932.4 794694.8 786131.1 943800.9 828749.8 733395.8 802496.9 864150.2 729957 545000.8 928386.1 761540 725979.9 601862.3 730896.6 528733.4 6812870.3 1022125.9 2461439.1 827564.2 907636.6 763576.7 903322.6 616325.5 652221.8 705059.3 915682.5 1168472.4 365964.4 880123.8 356781.3 778703.1 895427.4 700582.5 835337.5 1011588.4 727939.3 3513158.9 1321329.2 584534.2 1401073.8 143.9156_148 - - - - - 143.9156 148 4 144.0124_61.8 1725173.3 1302734.1 3637765.7 709322.9 148749.6 737226 1482933.6 3222082.8 1250274.9 327671.7 384463.6 562056.2 5306500.1 606394.1 494709.5 603538.7 332834.2 461947.5 415364 876494.3 481866.4 927891.4 1354160.7 456280.2 876426.8 1129523.3 2333279 1291192.3 446947.2 639246.7 351019.2 3434521.5 4061255.1 367913.5 163845.1 3941052.8 416631.1 1051698.7 139499.1 7129525.7 623425.6 560348.8 458891.3 1114050.3 78833.6 252896.8 335669.1 358504.6 799850.1 1228334.6 2235514.5 2649994.1 6661390.3 6795913.8 3022362.5 51467.5 93156.4 156486.6 551834.5 905541.9 854222.1 875131.1 633761.2 3166957.1 781383.2 373435.1 456751.4 0 504071.7 221650.2 474360.9 1455506.2 448613.6 414978 1212801.9 1645825.6 1269982.2 643285.2 68085.4 1416854.4 281695.9 1353435.5 1868216.7 2254572.8 229385.3 588669.4 191342.9 1747103.2 1281354.4 96132.9 2973804.1 412375.8 2176392.7 377195.7 2285304.8 20520.7 506670.6 958030.3 785182.9 2831631 643912.5 978869.3 2578898.6 1936053.1 346917.7 632383.8 398758.7 293120.2 373157.2 2543967.3 350538.1 416851 361262.1 2024522.2 210107.1 238528 2451481.5 236668.8 319418.5 1086938.4 292627.6 328525.9 2203638.1 950357 212913.5 286131.6 2087118.4 1839812.6 175044.1 2890750.8 2091351.5 2919868.5 7749108 288522.8 1522630 2880010.5 321090.8 59883.6 1550511 329896.5 284643.8 356508.8 316338.3 5741902.3 319962 407972.5 1037158.6 1307202.5 1383448.8 833572.2 1176202.2 713454.8 815434.3 665830.8 700986.7 563786.8 409251.2 793072.5 586662.2 282121 939086.1 1283230.4 872098.1 927139.9 1243650.3 2164622.2 315663.1 996261.7 847673 205634.8 984829.5 7176080.8 1121428 789082.1 734489.3 319872.1 804644.4 368601.9 4071672.5 1110824.9 1115074.9 1276441.9 464021.8 222413.9 1407344.1 1200433.4 1127045.2 8280773.6 3864020.7 976497 245440.9 883417.7 963559.7 1633294.2 952207.9 1228924.1 1179145.7 906128.7 808691.8 913506.5 1099603.1 1643951.3 721847.7 351795.5 1023164.8 1037981.2 247777.7 1318491.5 2175369.3 952365.4 271919 46526.3 3267058.3 175183.3 272936.5 44810.1 2104338 28768.6 0 947450.6 1931601.4 243235.1 4915403.8 7244358.4 149111.1 1921216.4 96725.1 162827.5 1953832.7 84671.6 0 213244 128928 1878606.9 4410236.8 152427.6 2922255.1 2079452.4 1237989.9 1284328 4038792.2 119310.7 1493677.2 1031148.3 934209.5 304789.4 966730.8 144.0124_61.8 C04445 34-Dehydrothiomorpholine-3-carboxylate M-H Unique NA 144.0124 61.8 3 144.0303_32.5 3087695.3 4351613.7 3158524.9 2576071.1 2888605.4 2028601.4 2306567.4 2290975.4 4079386.9 4482476.4 4385929.6 3396951.4 3229656.2 3574095.6 3897830.2 1946992.8 2569481.5 2628605.5 6099039 3223610.2 3690915.9 3754394.9 2122808.5 3086795.5 5235926.2 3131692.5 1999960.9 7046998.5 3691158.1 4636804.8 2708310.3 2803310 5712131.4 2684576.4 2261753.5 5347332.6 2742743.1 3455705.1 2520391.3 2567932.2 2747585.5 3178845.2 2983450.6 2574431.6 3885863.7 3575460.6 1980799.1 2277874.5 5472197.7 2168109.4 4766644.7 1268106.2 331519.4 324512.7 2820306.8 3255785.3 3356032.7 3329755.3 3138985.5 3396071.5 4823184.7 5174666.6 3826720.4 2729797.7 4066109.5 4263055.9 3629839.1 2696947.2 3465210.9 3190962.1 3997776.5 3497799.2 3962218 4109130.8 1016758 2357299.9 3260126 4577252.9 3994000 2593934.8 6155197.2 3459639.4 4808098.6 2907860.5 4096495.2 4495284 3547578.7 3345614.8 3746022.3 3110565.6 3490856.2 5808138.5 3984101.5 3976098.4 2680027 4078306.6 4790859.2 2170752.8 1035899.8 2892389.8 2846742.7 980304.5 960218.4 5061572.9 2741656.2 3229411.5 3694060.4 5209352.1 3535233.6 4565784.3 5054030.1 3682622.5 5428478.6 5018988.4 4546948.9 4179966.8 4705879.9 3641951.9 3353883.3 2690959.6 3144506.6 4232400.3 3848633.6 1395082.8 3126254.7 3313816.8 1541407.9 4195192.5 3813468.4 3632080.1 3426079.5 4542033.1 3662951.8 4068320.8 3344814.8 4249430.6 3731180.1 1169429.8 3524004.8 2714579.3 4923391.2 4365702.8 4205128.1 2765684.2 4406295.3 2169010.2 1939274.8 1487516.7 3402998 1830859.1 4083585 2180289.4 4445859.7 3461278.6 3069111.6 1678132.1 1259281.1 3379148.9 3317204.8 3204564.5 5096072.5 4466125.8 3110422.2 1995354.4 3596085.4 3876157.8 2501485.5 3318830.8 4103199 1845725.1 2103745.3 2705931.2 4876711.9 3855235.7 2625595.9 2611499.6 4033044.2 4296046.7 5644993.7 3968831.9 4126615.8 2575919.5 3465138.6 1272462.7 3637224.1 3677330.3 4630518.3 3579196.9 6163239 2781464.4 4606001.6 2621228.7 5510998.3 2964383.6 5267910.6 3564926.7 1200490.4 2011716.5 4575842 4797116.2 1009804 1850371.3 1689116.4 2944056.3 3757832.5 1899870.5 4202460.2 2870599.4 4737552.6 4783220.4 4802533.6 3250565.4 6437638.6 4183524.1 4496334 4128397 5077827.5 3461665.7 2252956 3916100.9 2888580.3 4533451.6 1069794.2 1061392.9 3791801.5 2331058.2 4871873.8 4816231.4 3213371.5 2981281 3520722.3 4251784.5 3087620.4 3128965.5 1784902.8 2508624.5 5497251.1 4090076.7 4695192 4086381.3 3243827.4 2978869.4 2071815.3 2547896 2782246.8 3608009.1 3205575.7 144.0303_32.5 C00940;C05572 2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;4-Oxoglutaramate;4-Ketoglutaramate M-H;M-H Multiple InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;NA 144.0303 32.5 3;3 144.0377_202.4 436910.2 365077.7 622987.3 704271 285655.7 794147.4 155635 405170.7 485697 473188.8 984434.7 522397 455350.6 659706.7 354489.7 505927.7 359032.1 378334.8 596613.9 498200.1 299774.1 720772.1 202281.9 480828.9 383506.8 688547.2 744018.4 502312.2 834790.4 303710.9 341539.1 518165.9 311219 269114.6 648352 299140.1 490564.1 367787.8 558296.5 557627.3 394914.2 575071.7 308036.6 547151.7 534431.5 394254.5 533008.3 752227.6 669293.7 695916.6 536813.8 489731.4 666962.1 682538.1 620485.8 856681.4 478704.8 536118.8 291273 466468.5 574804.9 659300.7 291051.1 603599.7 535015.9 412416.6 497934.1 370963.4 255680.8 278802.7 296591.3 359780.9 326603.7 380123.4 730487.1 729688.5 368973.4 382180.7 440981.3 456634.1 852134.4 440684.3 609294.1 255909.6 637866.5 498495.6 608073.4 672319.5 482095.6 256327.1 460157.3 1030195.5 432308.6 391019.7 225903.1 420063.4 298725.9 701106.6 694313.9 514976.5 586360.2 842642.7 845184 493723.9 320976.6 497080.6 676409.9 573237.3 284798.4 638862.9 343684.5 652049.2 334931.6 494099.1 214265 702601.9 500408.7 415623.1 582584.8 484151.4 642099.3 438297.6 377533.8 790775.4 393712 446582.1 437733.1 283271.4 285278.6 583467.8 239895.4 465223.3 505484.6 731116.2 258391.5 446051.4 235414.8 437585.7 438018.5 324788 688281.7 705632.7 565826.1 519248.1 718110.9 322132.7 739820.5 650629.9 392466.4 511349.3 653928.4 595614.6 203796.2 539781.2 292403.2 584919.9 247764.2 392665.6 289726.9 318667.5 541392.4 419309.8 233401.4 576310.1 808357 697509.9 570842.8 652679 569617.3 245405.4 243198.5 298881.1 502071.7 629484.2 635026.2 662952.3 820914.8 472404.5 525330.7 593746.4 534481.3 653612.7 215237.8 704383.9 204272.5 468601.2 808893.1 283928.8 513748.5 363278.7 428938.8 413877.2 338135 642402.4 544593.7 636565.3 739786.9 581123.4 440659.6 499051.2 703292.7 709182.3 614987.9 342427.2 501154.7 603630.5 281275 392889.8 631380.4 327060.1 391482.4 360231.1 530626.6 235967.9 219149.2 316422.4 669396.1 441628.4 379766.6 421152.8 659318.5 332978 692333.7 673905 218841.4 627409 333874.2 259366.4 201878.3 516576.4 399109.5 682796.8 561709.6 276321.5 557025.3 403349.3 539738.1 712182.5 491814 249311.2 678628.4 781803.1 717569.8 706101.2 624468.2 619257.6 657735.3 144.0377_202.4 C03414 N2-Malonyl-D-tryptophan M-2H Unique NA 144.0377 202.4 4 144.0455_292 5171087.2 2193087.2 3701428 4556886.9 1369257.8 2851080.9 3413257 1920344.4 3284553.6 3248590.2 3563007 3049368.7 1291325.6 2832717.9 3112239.7 1189712.7 1914645.7 3132040.5 3605134.1 4311241.5 4886851.5 1630295.1 2744090.1 3945370.8 3778179.7 5269711.3 2888872.8 1814856.1 1957948 5890262.7 4945025.5 2315984.1 3896516.9 4442894.3 1886962.1 5860558.8 4158204.2 4558185 3429851 5401593.8 2706529.5 3977732.8 7131715.2 3357808.1 3763891.4 3375228.2 5749814.3 3412072.2 3020320.3 3286449.2 2748580.7 3245070.2 4788012.1 5506433.6 2839351.4 2590436.7 4448232.1 4917129.4 2750143.6 6070038.2 4937503.2 6654120.4 3731833.2 2371773.9 2571602.8 1806059.2 2824302.4 2848206.2 5140890.3 1174017.3 1886894.8 3677948.7 2710128.9 3611083.8 6610542.6 4204290.2 4521816.8 3151809.6 1196644.7 2689321.6 2566764.9 2780934.7 3314118.4 3505744 3310073.7 3149392.3 3317038.5 3194693.2 4439871.4 2702592.4 4036077.6 4218474.2 4125316.4 2214258.4 4361765.4 1332814.8 3166380.6 4153398.9 3394918.2 2053552.6 2634538.1 3685995 3437382 3311834.9 2645938.3 1408889.7 2937140.1 2766752.7 4365328.7 6042526.9 1954337.7 3151071.2 3578173.9 2560501.8 2372564.5 3461901.5 3980836.9 2747890.7 3650286.2 2806708 3511445.5 5323394.5 3673763 4254753.6 4940850.9 1532509.1 6327617.5 2399490.4 4560164 4062055.8 2458170 4011745 3307546.5 3059061.7 3647001.8 2694021.4 3626839.2 8100162.8 3839408.6 1775985.9 2977245.4 3722773.6 3605430.6 3590839.5 2288129.4 4130556.9 2742432.1 2652071 3165186.7 4043299.5 5415957 3381749.5 3442003.1 3287602 5628886.5 3687806.8 1836231.1 4587815.5 2792656.7 4696612.3 3924659.6 2405005.5 3386247.7 6678563.3 3083381.8 2989874.4 2070369.6 1409568.8 3382830.9 2352761.5 2634129 2175033.1 2016394.1 3265929.2 3246631.4 2863578.7 5278385.4 2578105.3 8287823.2 2558053.7 2448898 3690206.1 4095230.3 3205241 5928316.6 3107300.9 2893765.7 2906447.7 2505551.4 2662123.6 3766996 2608922 2193561.3 5391190.3 4161143.5 3779330.6 3151300.5 5180580.6 4167661.5 2265151.3 4813702.2 3194960.2 2781020 3152643.7 2639385.2 1297327.4 4965922.3 2593634.6 3001703 2272919.7 3217178.5 1992123.7 2495487.6 3471239.1 3985102.6 3578462.3 4507085.4 5233325.3 2127362.2 2849702.6 4359859.6 1775228.7 3158163 3265636.2 4102782.2 1436258.5 5246772.4 2863412.4 1919302.5 5197300.8 3353025.9 3233857.2 3516029.9 7452880.5 6745359.2 4651820.8 3047892.5 5050947.3 5978032.2 4677263.6 3225751 3964227.7 3259146 5619122.5 3958798.1 2207913.1 3143413.8 144.0455_292 C02796;C06324;C06338;C06343;C06415;C08493;C19434 3-Methyleneoxindole;Isocarbostyril;1(2H)-Isoquinolinone;Isoquinolin-1(2H)-one;Quinolin-2-ol;2-Quinolone;2-Hydroxyquinoline;2-Quinolinol;4-Hydroxyquinoline;Quinolin-4-ol;2(1H)-Quinolinone;Quinolin-2(1H)-one;Indole-3-carboxaldehyde;Indole-3-carbaldehyde;8-Hydroxyquinoline;Oxyquinoline M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N;NA 144.0455 292 3;3;3;3;3;3;3 144.0455_45.3 4018936.7 4860746 6664976.4 7190455.3 2824777.9 4468867.3 3644380.5 3855515 3595520.4 3748519.3 20134130.7 2589907 3930460.6 5575736.7 2585323.8 3992524.8 3162107.2 3860132.4 19622551.6 2366177.5 2057276.1 2639386 2796341.5 19379276 2483214 6563624.8 6795223.6 11726250 2251805.2 19321761.2 2454061.4 2690690.9 22110509.7 1886827.5 2883835.9 19559233.7 20579313.7 1975125.6 2316815.4 2696089.9 1880348.6 1540661.8 1949885.4 1993296 2144933.9 2784365.6 2134176.9 2101127.9 6649803.4 7313215.1 6552935.8 4623061.2 5324457.7 4926951.7 2089884.4 2972079.1 1753598.5 4864105.5 4896626.9 1878897.7 2468901.2 29632505.1 2389901.3 2220041.2 2314257 1831788.6 2119788.3 7434739.5 3540608.1 1816709.8 28673272.5 8077110.4 3582028.6 8874230.4 5257745.7 5985656 4905198.4 1757202.2 4019149.9 5512188 13423773.2 5043691.1 1817217.9 4950911.6 5625563.3 5338602.7 1890139.7 8444583.8 2084737.7 5178625.7 3766040.7 13323760.9 20996998.1 2251243.6 2128002.6 5533196.5 2363460.7 6598933.4 6618616.2 6169771.3 5195348 6831803.3 7288613 2759648.9 3668311.8 1931488 2981035.7 2874912.4 2534816.7 2244931.3 3338658.2 2089890.6 3577203.3 1892625.8 15787040.2 2768122.9 28550583.1 19338154.1 2800405.9 2637616.9 2796472 23938060.4 2573471.6 6848891.2 2852726.2 4136124.9 4080993.1 2174608.8 11431314.3 2137192.9 2307500.6 19089469.1 3392386.4 2919005.6 2560220.2 18073206.8 2942396.9 3799330.7 2588362.7 6535385.2 2946238.6 3002985.2 3687670.7 3356639.2 2991386.6 2522306.8 7100692.3 7050662.8 5872081.2 6483768.6 6746142.5 8218900.1 13401407.9 19034391.5 2853605.5 2189137.5 2341610.5 1926677.9 10925766.3 2540115.6 3171758.7 2965271.6 13995180.6 1775386.8 35768295.2 4004052.3 1875948.8 2181378 10200795.9 1978645.1 1848297.5 2422281.6 2865092.1 6006014 7202851 14103299.6 16300314.3 4520640 2271326.2 2474539.4 10178777.7 3668761.5 4842621 2206927.9 3933568.1 2255541.4 2630944.5 1863193.5 5805114.3 2617485.2 2625801.4 4380675.3 3190564.2 2829075.8 2388233.5 2124815.5 9002368.7 10971762.9 6898679.9 5432548.7 6123796 6516303.1 6331741.7 10930528.9 5343291.9 11471860.3 17225841.8 7471124.3 7821918.6 15646999.6 4494812.9 0 122314.1 1615831.8 145947.6 8348808.4 734672.6 0 8143236.1 7948454.1 0 6916241.2 6365982.3 4891514.3 0 714302.5 20733442.3 3928383.5 9061173.5 7300544.8 663959.1 12392578.6 2457.3 637299.8 4058182.4 0 12715596.3 121479.2 21033266.6 125082.4 1144767.4 2935521.3 16668357 5910183.8 6226656.6 8843462.9 2209151.8 144.0455_45.3 C02796;C06324;C06338;C06343;C06415;C08493;C19434 3-Methyleneoxindole;Isocarbostyril;1(2H)-Isoquinolinone;Isoquinolin-1(2H)-one;Quinolin-2-ol;2-Quinolone;2-Hydroxyquinoline;2-Quinolinol;4-Hydroxyquinoline;Quinolin-4-ol;2(1H)-Quinolinone;Quinolin-2(1H)-one;Indole-3-carboxaldehyde;Indole-3-carbaldehyde;8-Hydroxyquinoline;Oxyquinoline M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=OLNJUISKUQQNIM-UHFFFAOYSA-N;NA 144.0455 45.3 3;3;3;3;3;3;3 144.0666_131.4 295029 693644.1 342716 277983.7 254721.4 394395.3 499868.2 521982.5 122127.2 503860.6 586426.1 465652.9 281150.6 617437.6 232328.3 337231.4 276016.7 400396 646544.1 484479 232956.6 408999.2 582223.6 556644.9 629128.7 329515.6 331194.6 700590.3 271898.6 497277.5 571045.3 788264.3 222017.6 524663.2 477285.5 403100.7 503490.6 490673.5 276151.6 767999.2 705529.4 308951.9 573968 452266.8 285008.6 619027 712845.6 796082.7 376407.1 307739 700328.2 473543.1 351257.7 315572.8 469526.8 594454.3 366578.9 826485.4 610148.7 891621.5 275816.7 297673.1 708815.5 669045.7 805287.8 455065.9 609055.6 387470.1 223439.9 764309.2 57104.9 176445.7 401089.9 591443.6 338771.4 435265.6 499860.4 316469.4 421805.6 685040.6 527986.6 421866.4 385452.2 633501.8 343043.1 262829.6 267730.9 439643.8 456191.5 367774.4 538104.4 381303.7 413512 541220.7 695578 437325.4 658932.3 397401.4 337855.1 373779.7 484743.8 247829.1 310208.8 317402.9 526294.3 290490.7 231354.8 470897.6 586389 491738.1 411894.9 381494.3 943139.5 793619.3 355992.8 218321.5 733943.2 618527.5 564145.9 658359.2 434633.2 420289 291106.6 365796.3 351954.2 279405.3 324021.5 565628.6 552660.4 541256.3 369253.4 396949.9 614762.6 524277.3 462156.3 601238.3 428308.6 459547.3 399359.4 554934.8 350506.5 392020.1 1077134.7 672397.1 403390.5 293604 381207.1 440525.7 459137.2 292094.4 296838.3 420739.8 235117.3 406951.8 859780.8 665468.3 220776.1 649028.2 364277.4 241719.9 397423.8 503238.8 572452.6 327373.2 653370.4 461775.9 340851.6 420568.1 494467.7 856876.2 357141.9 298861.2 356619.1 459063.3 498261.4 772482.9 560520.3 385698.8 491731.2 417679.1 182998 393193.4 330711.1 416271.7 486650.6 500427.2 505543.7 1026928.5 348165.6 572798.9 425552.7 578125.9 818171.9 361448.5 366672.9 387233.6 444682.3 411023.9 311140.3 381205.2 395766.4 401259.4 608935.9 925274.3 249003.6 301192.9 529490.8 502942.2 248161.6 453085.8 373698.3 380588.3 441491.7 702988.8 539613.8 636927.3 639030.3 525330.6 525057.2 415533.6 440048.2 512975.2 364921.5 437839.5 383164.2 830551.3 529976.3 449465.9 546614.6 376162.6 398425.6 595561.8 287589.7 261363.3 720079.4 187483.4 412422.4 891141.1 423446.6 324006.9 469416.8 588310.6 429023.6 122999.9 379766.8 147852.5 514676.3 144.0666_131.4 C02946;C03239;C03656;C04076;C05825 4-Acetamidobutanoate;N4-Acetylaminobutanoate;6-Amino-2-oxohexanoate;2-Oxo-6-aminocaproate;(S)-5-Amino-3-oxohexanoic acid;(S)-5-Amino-3-oxohexanoate;L-2-Aminoadipate 6-semialdehyde;2-Aminoadipate 6-semialdehyde;L-Allysine;Allysine;(S)-2-Amino-6-oxohexanoate;2-Amino-5-oxohexanoate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=GWENQMVPLJAMAE-UHFFFAOYSA-N;InChIKey=FAASBXNEOGMQHS-BYPYZUCNSA-N;InChIKey=GFXYTQPNNXGICT-YFKPBYRVSA-N;NA 144.0666 131.4 3;3;3;3;3 144.103_175.5 178592.7 124437.3 138912.4 164725 389706.3 618645 548581.6 67778.5 575094.1 628881.5 92834.2 372345.8 265663.5 61569.6 165869.2 155931 292730 556339.8 677372.2 313570.9 625967.1 723451.6 433273.9 239308.1 200208.5 183780.7 83953.1 513168.5 488105 215292 334560.1 245685.5 619094.1 678468.9 322302.7 323467.3 319640.7 514183.8 166922.3 467724.8 126858 554491.7 595091.8 199231.5 719235 483908.1 195629.5 92167.3 77292.5 74104.8 58570.3 76552 248354.4 213012.5 429301.7 160979.6 262371.5 341525.7 286985.4 405687.6 258067.1 437029.5 293068.6 232725.6 235934.6 1202846.5 363567.7 330238.3 239388.6 192336.2 179819.5 623788.4 190651 850217 368337.9 270055 167686.9 130001.5 276503.1 84529 339080.2 232757.9 402974.1 233760.2 553675.5 280639.4 485765.5 394324.1 394941.9 378171.8 201470.6 468279.3 265921.3 634333.2 212591.5 247946.4 315948.5 386654.2 262471.9 141096.9 169217.5 221085.5 177195.6 331602.6 620803.4 545097.9 200123.2 550888.7 298974.7 524087 565384.5 90405.2 535762.5 200798.9 210057.7 563577.4 597233.4 171642.2 629374.4 386992.8 272472.1 236116.1 93346.5 194675 295766.1 504901.9 318758.3 137602.3 167120.4 418554.3 224209 886266.6 559779.3 326147.7 208815.2 812526.1 85251.3 109399.1 127947 255964.3 531592.5 733566.7 275653.2 71574 658193.7 423585.4 220102.1 193747.5 219539.2 305618.4 345729.2 301741.2 284008.2 179854.3 466324.1 105166.7 403474.9 94691.5 207414.9 622610.9 493847.8 191880.1 312267.4 249689.4 723711.1 674033.4 267830.4 137584.1 217958 102083.9 197747.9 461477.1 206066.5 260208 422412.5 112490.7 300306.1 340216.4 855689.4 493876.1 822955 408083 102927.2 408930 356828.8 205268 831229.1 297602.6 373976.4 173240.7 157320.2 78936.5 493885.9 304805.9 810951.1 125911.8 249829.7 113209.3 223371.6 238666.4 286653 238209.3 308420.4 217545.2 151577.7 424641.7 238711.1 239208.6 464556.1 191758.2 284688 246188.4 843495.8 336394.9 421155.2 136174.2 1272619.7 601762.6 201952 254476.9 161514.2 457453.5 331835 205229.6 280379.7 469328.5 458084.2 275600.2 111084.8 252626.9 581381.5 282403.3 298787.7 130027 100188.3 301034 624681.1 191012.8 184133.3 354573.2 370046 126845.9 200333 405210.1 399194.7 317275.4 647046.5 144.103_175.5 C07546 Succinylcholine;Suxamethonium M-2H Multiple InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N 144.103 175.5 4 144.103_90.8 202673.5 114505.3 165609.3 158069.8 220511.4 753709.3 191148.8 126371.6 308930.8 690339.1 167479.6 204826.2 181554 154588.6 185928.1 210501.7 193562.2 286147.3 726824.9 205609.4 202320.3 850976.4 195728.4 238816.9 238542.3 164999.2 175814.5 400817.4 728868.7 259861.4 187030.3 173649.7 1036933 168007.3 407053.2 310218.3 588520.3 309403.2 210049.2 228834.1 177934.5 525915.5 465434.3 151497.3 284215 671648.7 209660.6 242153.5 166594 205716.6 170253.7 269947.3 132385.4 120242.3 451306.7 204736.9 261232.9 435976.3 131765.7 201545.3 299342.4 311280.5 250648.9 344846.8 394566.3 742056.1 189620.5 219432.3 214687.9 277068.4 237343.5 1050077.1 491290.1 1049720.1 183904.5 139921.3 415990.5 234000 211359 197758.2 285147.9 218578.7 293350.9 126706.8 246433.8 210610.5 252583.4 196144.7 697928.5 244040.9 217174 278856.2 122147 344817.9 282158.5 275576.6 343399 181639.1 149000.7 218529.9 188195.2 159087.2 155427.4 195448.5 328679.7 204506.5 247250.4 717857.8 243414.6 296456.6 270840.9 237080.2 445748.3 220066.9 157517.9 614836.8 436418.8 252092.8 438169.1 228556.8 226113.9 272671.7 271307.2 172306 268052 302399.4 257599.8 305583.5 197643.9 263890.8 250386 1054931.9 1002121.2 401785.8 278642.5 432788.1 142527.6 222112.2 273860.5 123428.8 196525.6 868032.5 130729.3 185604.9 178769.4 266219.8 174897.7 134146.5 224047.8 179114.5 147909.7 93125.2 235186.9 322469.2 352504.5 153467.3 286827.2 270189.5 206556.5 421439.6 335527.7 223372.5 232882.8 240593 512376.1 595643 253998.6 258718.9 306571.9 202330.4 149882.5 219144 223188.9 177597.9 149724.6 205259.1 176579.1 249470.9 619361.4 391794.2 1406030.3 438089.1 248843 261176.9 259236 199107.6 511664.2 287005.2 256041.3 244797.1 179363.8 193528.7 453809.9 390217.5 832962.6 239476.1 192576.2 177586.4 155511.6 82614.8 108890.1 159136.4 473691.6 199962.4 323267.6 344505.9 277596.4 261254.2 243976.3 197379 406437.4 239756.8 452091.6 297560.9 282943.5 263144.6 1035795.4 463979.4 282411.9 422596.9 219644.8 475748.9 94624 113947.1 329220.9 508168 242894.2 335915.2 216254.8 348283.7 814591.9 641723.1 499686.5 364812.1 42393.8 301914 275547 255834.4 468093.3 73574.4 269748.5 117959 196306.1 158561.1 85109 200120.2 156009.3 144.103_90.8 C07546 Succinylcholine;Suxamethonium M-2H Multiple InChIKey=AXOIZCJOOAYSMI-UHFFFAOYSA-N 144.103 90.8 4 144.1111_169.7 1197685.9 757495.9 507768.9 218958.2 584024.3 440232.7 545071.9 390421.5 557279.6 469045.8 676661.6 259055.7 275354.1 313158 682400.1 627602.2 577600.5 702717.6 516806.7 439616.7 210014.7 678166.3 592295.3 687161.4 471422.8 402792.3 568217.3 323550.1 657985.1 622864.8 837203.7 472250 695284.2 311256.6 545872.6 555254.3 716898.7 267359 648896.1 313160.3 651413.6 860017.4 355917.9 556890.2 504210.3 717515.8 645690.8 375519 405967.6 481133.5 424369.4 217804.2 651403 350896.1 741413.9 631619 697863.9 662629.1 835530.3 428898.7 530312.8 434329.1 477736 743642.8 627899.8 576200.3 680825.5 579036.8 789410.2 652780.1 334232 732045.1 768796.8 677001.4 492543.2 495886.3 169361.5 466866.8 765424.2 506162.5 127519.5 507155.5 816920.9 697521.5 470322 186358.5 198194.5 591114.7 822931.2 393744.1 579513.9 541147.8 553566.5 571720.3 219363.6 489844.5 472272.6 282862.2 624669.1 345513.4 542262.5 513755.2 733513.7 917345.2 1015265.4 336875.1 1034476.1 424499.6 871221.8 461322.2 574232.6 567240.7 584464.5 466068.9 373335.9 588996.8 545411 479354.4 623007.8 682594.3 464035.2 325101.5 660452.1 193906.9 574980.1 392709 412111.9 637852.9 861267.8 552857.6 461298.5 417201.4 564001.1 521081.5 631964.5 207947.2 378739 298196 561196.9 586796.8 557541.6 583094.1 675727.5 486990.3 635858.6 396959.4 329979.9 241565.5 321419.2 286144.6 381429.4 153778.1 730292.3 432063.5 523926 669919.1 537057.4 362187.9 738735.3 419931.2 304244.2 511354.6 302564.6 608318.6 440307.9 558090.2 384731.9 231651 472012 408295.9 729238.8 616623.3 368172.8 377030.8 459985.3 706685.5 456528.1 459333 988946.3 557902.3 744792.8 823105.4 889283.4 674478.2 600649 999815.6 470073.4 737945.4 657653.3 461502.9 740334.2 531663.1 525316.5 512546 473724.9 573530.6 759226.3 345809.9 304684.3 406813.3 411880.4 342450.8 612625.8 509214.3 596946 415121.3 572954 386934.5 734253.4 595811.9 595131.5 604987.8 486586.5 584997.3 604894.8 334624.9 284010.2 663233.6 758244.9 502059.2 564396.5 142519.2 279241.3 365657.6 707602.1 390715.7 678438 625904.4 629519.3 621687.6 702980.6 699046.4 545189 419252.6 615806.3 598054.7 559800 765611.1 1068371.4 711947.4 716860.5 891135.3 868341.2 195306.3 165284.7 340222.9 274492.7 144.1111_169.7 - - - - - 144.1111 169.7 4 144.1111_75 3880690.2 2498436.7 476038.5 468888.2 479889.1 737335.1 507804.9 506393.6 608258.3 762068.1 594106.6 452351.7 496510.5 312812.7 410341.8 488802.5 491773.6 557283.8 884499.4 653906.4 530167.2 576474.6 596748.1 494716.7 550533.8 486155.3 1323429.1 880680.9 713269.9 562595.3 510693 496316.1 763117.4 670323.6 556979.6 767854.6 616115.7 600548.6 453254.1 639936.2 599596.2 599232.3 715290.5 713815.6 697749.7 723015.2 585152.4 551154.1 480785.9 529769.3 2891387.5 3787652.7 412003.3 448908.6 872960.5 480651.6 388605.1 558001.6 466538.1 488787.7 938900.9 866836.3 529175.3 1056956.1 716357 525307.7 292512.4 454143.1 645119.6 576934.7 1148686.1 781543.1 604203.4 483348.6 369448.2 406306.8 476710.4 712421.3 321542.2 803828.1 610010 1428272.9 1110252.2 692292.2 699652.2 374129 815779.9 697196.4 669167.5 546414.9 759627 489227.3 720281.7 503908.4 377978.2 630866.9 1112974.2 551047.5 343628.8 3181637.4 3212231.4 880851.3 692067.2 821593.8 839674.5 811833.9 853885.3 732241.8 580394.9 698477.6 473386.5 669322.6 434547 532203.7 882190.4 484720.9 1015668.2 439562.1 1038994.8 552217.3 594986 687398.1 523677.6 469685.6 626067.6 796690.4 591186 611999.9 628470.2 680687.4 422294.7 1066777.8 739572 578031.7 360477.8 650497.6 501550.8 318295.8 685251 680281.3 569256.1 603503.6 750624.5 454559 730440.8 845234.7 455700.4 370373.6 3996386.3 3461871.2 389393.7 72540.4 573865.2 210300 965371 547317.5 461396.1 455907.6 321779.2 704855.2 785947.2 504633.8 458419.1 633963.7 515510.2 701959.4 692342.6 748151.2 1149855.7 613318.3 703865.3 393683.6 532532.8 982583.3 529511.3 826186.4 611706.7 585848.5 663348.1 579650.6 1184727.8 680729.9 515852.5 761524.6 1065785.4 563770.6 738979 634079.3 399802.5 795062.5 748344.9 662724.8 675627 823159.2 860629.2 387181.7 571932.1 482739.4 3527002.9 2424953.1 521908 308108.7 545404.5 559649.2 475478.4 524097.6 744219.7 557807.7 498876.3 534574 762667.8 999404 714888.4 627061.2 455692.6 554388.5 630017.2 646766.9 897405.2 505145.1 538605.6 758271.7 485057.5 335400.8 572755.4 619721.3 657067.5 619900.6 509222.6 657457.2 596708.6 717604.4 623063.4 545974.3 562458.2 471352.8 652318.3 593695.7 587055.2 661410.4 598126.4 574266.6 691889.6 580595 963594.8 2252754.8 4231714.3 144.1111_75 C06423;C07185 Octanoic acid;Caprylic acid;Octylic acid;Valproic acid M_[-0];M_[-0] Multiple InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N 144.1111 75 2;2 144.2354_208.3 1344709.8 3290870.5 4036018.5 409872 422107.2 82733.3 0 1034309.4 1447771.1 2665710.3 1316592.4 681925.8 4531486.3 2062807.3 654799.2 2929101.5 692639.3 1887221.2 1282885.6 0 0 25019.3 75919.8 738843.5 4055130.6 2139806.2 1836004.9 797322.3 0 997291.3 0 0 2000642.5 2397216.5 1766062.3 0 1050265.1 1568591.6 1316791.2 1265523.1 783051 1892814.4 0 0 0 0 2090575.5 655986 163405.6 1742372.6 581582.1 2084645.8 4937610.5 2930873 153419.5 1410545.2 678470.9 1007944.8 603207.5 848883.6 664420.6 1157892.8 909889 753355.4 1316369 4495045.9 627315.3 0 1592195 3075085.5 151510.2 0 762437.6 0 0 2926043.6 282558.5 172287.6 539991.5 343710 234637.9 1110083.9 1364376 375088.6 275623.9 177998.3 310912.4 2659703.4 972991.2 514112.1 600474.6 276976.6 225364.1 239770.7 3667997.3 216212.6 2218035.7 1485403.2 428227.1 1183176.3 4661740.6 2425771 1615546.9 1757842.6 1277828.4 639221.9 747478.3 572054.6 541657.5 562442.8 628610.2 766787.8 564788 677167.8 598602.6 649867.1 555712 641220.7 532067.5 631295.3 1258250.9 617764.8 823099.7 4979563.4 591780.1 601743.6 780056.5 634830.2 613114.8 597431.8 608865.1 649490.8 606212.8 807617.2 619856 632277.8 1477784.5 891087.1 643654.7 760519.3 601961.3 737380.3 587382 582158.4 622276.1 646741.1 4620902.6 4725558.5 1301969.9 3560300.1 1317383.5 1991093.1 366014.1 643098.1 493224 421186.7 472145.1 638625.5 4041499.5 2234547.5 993783.8 587124.6 871444.2 5107491 465939.4 897426.6 3089887.4 1039393.1 549564.5 2141839.6 258002 551948.5 528358.4 488359 2538445.6 605236.7 924745.1 463219 3423409.4 637824.2 514326.3 589947.6 647051.4 568489.6 589833.9 595999.5 672124.8 667473.5 566146.6 965888.1 569275.3 1037490.1 659824.8 803219.1 538222.1 397618.6 1586531.2 379955.3 3355542.2 1597998.8 3109804.9 739108.5 641935.3 6632844.3 551796.3 510378.1 881618.1 1808267.6 533766.5 1183060.9 461519.2 541664.3 643904.3 760690.5 3548880.3 970428.1 501450 466588.8 941920.7 533659 526827.7 3021983.5 358822 956668.4 0 549221.8 451384.2 0 0 734503.8 774062.4 536209.9 934488.3 0 1156756.2 890950.8 725105.6 656543.6 0 2949949.5 514102.9 2060877.1 578103.4 509332.5 651145.3 1856513.4 825291.2 144.2354_208.3 - - - - - 144.2354 208.3 4 144.8697_28.1 8978843 37929665.4 46312674.8 46274685.6 7671081.7 6557071.4 8669387.6 7251126 8024750.8 7305138.3 7134317.5 6554387.5 6057475.3 5813884.3 6695230.1 7710505 6938744.4 5731783 6045230.3 5533915.4 5469021.5 4831391.2 6248758.7 5961361 5957213.1 49215275.1 48384039 4508172.6 3932613.7 6579051.9 6127967.7 6065974.1 6473644.3 6400881.3 4570891.1 7482643.6 5806757.3 6944342.2 6265749.4 4749386.2 6209778.8 5525904.7 6224333.8 5802925.7 5249536.2 6073390.6 7317358 6100124.1 36085564.8 37080999.8 37620213.7 44734322.8 32085343.6 29545926.1 6552795 8550606.1 6609345.6 6536227.8 4824618.8 4990955.8 5386123.9 3887952.5 5180092.6 6296667.3 4269384.8 6107021.6 5957919.3 5653465.7 4419263.2 4786316.1 6610329 5935847.6 6309663.2 5190236.2 43448583.6 42908299.6 6926539.7 5006668.7 6079630.7 5179678 5017128.5 4208369.9 6072708.2 7905932.4 7560648.8 6677615 7245153.4 5968121.5 5501541.6 7073312 7317412.4 7422178.7 6780115 7049902.3 8528378.6 6897121.2 6421327.2 52726260.6 47336790.2 44299408.2 46441107.9 39598567.6 54244315.3 7546775.5 6714822.2 7741539.7 5629025 6347645.2 8016561.9 6209745.1 5970872.4 6242743.8 5632868.8 6798467.4 6851319.7 7321086.5 7193939.7 7954836.6 6597760.9 7448856.4 8022509.2 6368174.4 7581523.3 45959991.1 7734071.1 7435023.3 6986834.1 7401115.1 7432092.8 7657983.9 6686807.6 7215918.1 5674804.5 5932082.4 6765770.4 5775968.8 6182201.9 4410710.6 7386491.7 6670297.5 5998807.8 6561041.7 7057103.2 6939303 6677417.5 4252872.2 46767616.7 49591854.3 35179769.1 45939648.7 54183953.4 27847827.9 7833884.7 10018803.5 1003985.2 10284202 11884411.4 9423990.8 9473883.1 9021018.9 9108968 6999795.6 8028304.8 7360521 6009506 3643097.2 7977296.1 8075734.4 6312467.3 7467583.7 7127951.5 6105113.3 7676363 41558460.7 29504756.6 8528433.5 6586013.4 4268651.7 5157236 5342060.8 5628323.1 5669711.5 7430402.5 5972969.5 5656293.4 5513462.1 3963962.8 5223523.5 2425631 4962049.7 5623091.7 5547572.7 4654340.8 4350560.4 4276683 4726758.5 46000296.8 29051482 44518450.3 43036745.7 55330514.4 58202852.7 7794824.3 6711386.4 6695857.8 7164845.9 6259515.9 5168943.9 5962819.5 6158069.9 5874143.5 5943451.7 5284491.9 5248225.4 5993859.7 5567734.1 6404006.7 5700887.2 7291643.4 6232997 6422375.9 5820156.6 39281548 39523402.2 6485626.4 5869912.3 6117120.8 6362338.4 6826006.1 6322613.3 5593879.1 5947129.2 7021909.5 6849325.3 3828869.3 6532087.3 6560922.2 5740726.9 5579997.6 5727426.2 5986100.9 6224556.5 6470711.3 24631990.4 26248871.2 30414753.9 6955342.9 144.8697_28.1 - - - - - 144.8697 28.1 4 144.9069_20.5 4625944.1 0 0 0 0 2151235.6 0 0 0 2149432.8 2198724.5 0 0 2124890.7 0 2416218.9 0 0 0 1950647.9 0 0 0 3469906.2 0 0 0 0 0 0 0 0 0 2094691.8 1652478.3 0 0 0 3303324.6 0 0 0 0 0 606570.9 0 0 0 13304468.6 6807656.5 0 0 0 0 0 10546515 0 0 4466979 0 2154642.3 3745717.8 0 0 0 7985028.8 0 0 0 0 2972008.5 4084655.7 0 0 0 0 2935883.1 0 0 0 0 0 3818659.7 0 0 0 0 4051005.3 0 4549668.7 0 0 0 3032509 0 0 0 0 0 0 0 0 0 982284 1084861.4 0 1010843.8 5301596.9 6457115.1 984794 967526.3 1089537.1 0 1115295.5 1070349.1 1008387.2 1013936 1020261.4 1015046.1 982891.1 1035604.1 1127898.6 8500042.3 0 0 1191191.8 1036026.8 0 0 0 1046573 0 1109760.8 0 1125735.1 1062064.6 1003635.7 0 9095270.6 1029476 990651.1 1034182.7 0 1148926.5 6074995.4 1293243.6 0 0 0 0 0 0 1962636.2 0 1951210.5 0 1920875.6 1852610.8 4674242.8 1974614.5 0 2014891.8 1803066.3 1816115.2 0 2526817.2 0 0 1921957 1923062.3 1893776.4 2758164.8 0 0 0 0 0 1914911.8 1983195 1798240.3 1927124.2 2060186.9 1905032.4 0 0 1884999.9 0 0 1856117.1 1929127.6 2006976.8 2811555.4 2092976.4 2065097.5 1928281.2 2699361.6 0 0 0 0 0 0 3111252 1833371.6 0 1811421.8 2618822.7 1797739.7 1843330 1764572.3 1676434.4 0 0 1772135.1 1725963 1795952.1 1775928.2 1787460.1 1757110.9 2398474.7 0 1786053.3 0 0 1792420.7 1835903.5 6401083.6 0 2487613 0 1821037.1 1735666.7 1888552.5 1802585.8 0 1683230.1 2262324.4 0 1747231.7 2961714.8 2881492.6 0 1862043 0 0 0 1640577.7 144.9069_20.5 - - - - - 144.9069 20.5 4 144.9234_181.1 1809115.2 0 1371671.3 0 1371847.1 1679256.1 1867331.3 1840859.7 2001105.3 1680338.1 2048144.9 2023081.4 1559197.7 1849756.7 2077110 2022383.2 2116564.3 2231932.3 2123642.9 2057999.5 1917567.1 1912109 1991543.4 1792458.1 1638171.9 2056457.3 1542008.9 2249310.1 2002410.5 1680158.9 2065793.9 2177207.9 2243082.4 2148568.4 1791724.6 1657493.4 1725365.9 2181602.5 2090945.6 2123580.2 2064699.2 2194052 2198947.1 2058943.5 2544107 1945205.9 2394001.1 2040855.8 1727129 2139391.3 1878427.6 1308368 1374106.6 1491179.1 1449177.3 1726675.3 1309131.5 1669935.6 1541144.9 1378004.1 1664848.9 1445571.2 1497229.3 1534858.4 1443826 1506861.4 1787768.6 1260403.4 1654213.4 1603472.3 1680323.2 1382114.2 1482866 1520128.4 1374878.7 1691366.2 2009103 2065504.9 2104256 2016175.3 1780184.2 1962813.9 2634319.8 1925830.3 1998755.8 2149591.7 1832370 2138937 2375438.7 2745958.1 2659104.1 2390322.6 2410832.6 2835875.5 2719716 2737424.4 2230501.6 2231320.2 2651774.2 3170972.2 1829570.7 2084826.8 2197598.5 2240176.9 1907254.4 1781069.9 1815045.2 1683784.8 1706581.1 1776554.3 1846159.3 1870010.9 1895908.9 1724569.5 1796618.5 1715385.2 1409413.7 1343311.3 1638844 1591336 1539265.1 1752676 1567995.4 1537122 2185790 1624586.8 2387127.9 1691581.4 1674412.3 1731449.2 1655029.4 1717847.6 1978342.4 1978663.9 1957802.4 2085201.3 2388923.1 2199604.3 1736954.4 2115376.5 1967240.1 2094225.6 1881563.9 1821850.2 2269838.5 2437921.6 3097151.5 2939777.6 4886599.1 2787151 3088606.1 1574396.2 1962497.9 1711999.8 1986238 1659737.7 1519642.5 1139680 1113361.9 1437605.1 1380361.9 1650738.7 2118648.3 1918157.7 1924112.9 3025515.4 1933941.3 2155395.6 1293609.3 1690288.5 1873413.3 1522904.2 1137198.3 1276454.5 1439775.2 2104461.2 2165257.5 2582608.6 2173919.4 2364699.6 1925391.2 2239345.9 2017630.7 1806443.6 2467477 2546251.3 2129294.3 2364386.9 2482592.5 1860630.8 1449949.5 2545829.2 2325550.6 1951755.4 2339267.5 2207732.9 2616528.5 3645293.4 2433424.3 1825701.4 2045002.1 2066123.9 2491128 2145214.8 2766606.2 2499781.9 2051973.2 2645547.5 1391929.1 2644995.5 2767701.5 3155480 2132319.2 2293848.6 2283730 2264826.2 2046713.8 2359745.9 2253731.5 2238584 1962633.5 2213498.2 2095213 1615874.2 4128938.3 3058100.9 2895072.2 1969237.5 2275668.6 2104193.4 1982628 1929883.5 1907821.1 1866104.4 1841855.1 1136283.1 1698129.7 1978711.4 1774990.8 1523833.5 1838653.6 1573123.4 1544192.7 1364381.8 1379355.7 1674876.6 2233792.3 144.9234_181.1 - - - - - 144.9234 181.1 4 144.9464_160.2 0 2740396 1451301.8 1269411 0 0 0 0 1086486.8 0 0 0 0 0 0 0 1093423.5 0 1267194.2 0 0 0 0 0 998344.1 715003 607420.9 0 602515.4 0 0 0 0 624947.2 783050.4 0 1141353 0 0 0 0 0 0 0 0 0 0 193494.4 2035201.2 562683 1554419 1644880.5 445139.2 1129988 0 0 0 849979.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816075.3 0 978702.5 456059.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577290.3 0 0 970582.2 1908349.7 2465993.6 1750124.5 1487709.2 842715.2 0 0 934315.5 0 0 0 381582.8 0 0 0 0 0 0 0 888875.4 0 0 0 0 0 2004656.2 0 592714.2 0 0 0 0 0 0 0 0 0 0 0 415073.6 0 0 0 0 0 0 0 0 2451141.6 672273.7 2260654.6 2398780.7 2217703.3 1367607.1 377685.1 0 0 0 930725.1 802934.8 697566.1 0 0 0 888644.2 0 0 0 534857.3 802574.8 0 0 1012235.8 0 0 682120.1 436201.1 0 0 0 0 0 0 0 0 0 0 857590.6 0 0 0 0 0 0 793122.6 283621.2 0 0 1557063.1 1515776.3 2410467 1435367.4 554961.2 468854 0 0 0 0 0 0 0 673327.2 0 678498.4 0 0 0 0 0 0 0 0 671953.9 0 2660575.1 2699672 0 0 911538.8 0 762184.1 0 0 766733.3 1021228 854101.4 330160.6 1102398.4 0 676572 870399.8 808022.8 0 1133839.4 0 1973139.9 887050.9 1729730.8 0 144.9464_160.2 - - - - - 144.9464 160.2 4 144.9674_22.6 3921443.2 3364389.1 3562051 3605679.3 8964784.4 3825495.3 2734130.7 5031771.7 0 6493976.1 0 8564917.4 2756815.9 4024277.6 2965539.8 3692071.5 3023729.2 2336962.4 1122977.8 2319047.2 2763309 4570198.1 2777268.1 1097833.1 2489349.1 3369034.1 3684542.3 0 2529431.8 0 14500251.7 3975106.1 0 3953658.5 9172458.2 0 0 0 4624860.3 2424072 2032624.1 0 2379391 6544534.3 0 4701795.8 3766354.3 4541090.1 3375330.1 3363848.2 3269177.4 2755356.9 4555693 3694300 1456563.4 1778713.3 2167133.7 4795841.5 3501182.9 2501853.7 3679495.5 0 3950260.5 2343673.4 8140999.1 1859464.1 4837565.4 2664789.3 1925482.1 2472477.9 0 3221450.8 13059118.1 0 3531136.8 3714037.2 1744577.1 4076141.1 1621084 8536098.2 8028877.5 2266142.5 7580243.3 3782491.5 3920847.4 5618449.8 6204710.9 3987206.6 3843989.2 9310694.7 3418199.5 4844763.5 2354677 0 2342926.5 7553697.4 0 2843605 2996175.4 2709338.1 3368997.5 3250723.9 3066501.1 2377291.3 5991099.1 4577199.3 4897459 5326900.8 4447217 2100116.6 5095919.5 7083103.1 12986313.6 4923513.1 0 0 1711.3 0 0 6151506.1 2655534.3 0 4101988.7 3355556.3 2538116.1 8595023.6 2503200.8 2203166.1 0 2551355.7 7005389.1 0 5338424.5 9557285.1 4067717.5 2252068.7 2036409.6 3726543.8 2556060.6 2500896.8 4056170.2 1207390 3364186 3103440.9 3025208.3 3481551.9 4918811.9 5376267.8 4130628.6 2135595.1 3172761.1 1853708.3 3778747.9 0 8103594.7 2074701.5 5978512.7 2128514.6 3172246.5 2152858.7 0 4304391.7 0 7310294.9 0 2057127.7 6588732.4 1988686.9 0 2169230.3 7068446.5 3379350.9 3662364.2 4487345.7 2317405.5 0 0 2503020.3 2128211.2 0 4267386.8 6395811.1 3006271.2 0 8061492 2505991.1 3365036.3 4949866.1 0 6066835 14171354.3 2103475.2 2425556.5 3199456.6 3939930.7 0 4043531.9 4603999.4 2855111.9 2055192.2 2245492.9 2233080.8 8217722.4 3779332.7 5102619 5961590.1 6623071 1369478.2 4613611.7 0 6274533.7 9105581.7 0 3431159.6 2111875.7 5744808.1 8842090.2 4886398 0 7688861.3 9804996.2 6676437.9 2481280.4 2324235.1 2892541.9 7107524.9 0 4775217.2 4229379.7 2904705.9 0 4445628.6 4730975.2 4139046 0 1880014.3 3676600.1 4538622.5 0 2392529.2 2051140.4 3371340.3 6858239.4 1985416.5 2012841.4 1957180.7 1917696 144.9674_22.6 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate M+Na-2H Unique NA 144.9674 22.6 4 144.97_25.8 9608619.8 2667861.8 2722575.8 5252142.7 12010351.4 7498270.2 16775609.1 10408141.6 8451987.4 10439200.5 12628118.5 9892121.2 11791934.7 14363471 9427654.4 4983976.8 7998657 11295235.8 12183015.5 10272032.9 11307018.8 2901910.4 7506610 9591411.4 14379371.1 3492502.6 5504555.5 11920369.8 5231969.7 10691445.1 10122298.4 8889398 11230886 8534148.6 7244436.6 10717891.8 12980264.8 7893432.8 8312276.6 9444422.8 10165090.1 9561764.6 16480590.8 10320694.3 12303037.9 8740922 10015816.9 5987814.6 6447557.4 8780468.9 2726851 1903256.2 1651462.9 0 12936245.2 12177448.1 9078255 11035700.3 10313915.4 12200043.2 8546602.9 12508455.1 11741705.5 11858050.3 6321693.9 5884718.3 11500003.5 8971047.3 9641461.7 11714355.5 12041098.1 8925935.7 7758489.5 8770334.1 1909642.5 1869183.3 8824495.4 8570379.8 11810482.7 8487520.1 8500046.9 10902143.8 9249803.2 13586738.5 10852896.4 11419561.6 13401070.7 12971302.8 12111478.4 5191860.7 10308516.4 12818454.2 8726165.7 4693451 13397010.6 9778529.1 12352185.8 4888570.2 4409501.3 2066619 1896375.5 2456901.2 2382442.1 12185498.1 6330025.6 9011218.6 9997272 11430931.3 10013154.9 12738398.5 11274270.3 11999528.5 11992618 4414303.9 5850694.7 10853707.8 12110693.8 12751569 12354646.3 13311402 10525890.1 9475098.3 4011796.7 2785856.5 11634683.2 10778066.5 9017334.4 11188992.4 9100757.6 11779475.5 11687020.1 13531011.7 9415983.3 8778589 7631591.9 10468401.4 8335344.5 0 11015230.9 9044190.5 13232777.4 10604958.3 8084180.8 6811373.1 10355823.1 12323544.4 1838345 2036909.9 0 3781615.6 5181960 8260861.5 10355176.3 6773687.2 15115735.3 11222126.9 15209856.6 2799389.3 13108978.9 10373713 8837798.1 9191461.4 14370953.2 5019855 10399466 13361474.6 6780727.4 9526838.3 4831747.9 5471334.6 14034051.5 11979530 9813798 7253196.6 13129256.7 5146165.7 7930601.9 10898855.4 1691245.3 11024741.3 7078604.5 8236771 8326636.4 7128924.1 11199890.9 12843806.1 12728327.3 13684476.1 9764392.8 11092262 12688370 11305111.4 8770934.2 7017749.6 11006872.6 8133255.7 6343996.4 9130575.8 2912782.3 1463384.3 3124391.7 1853810.1 13024400 13304089.8 10498814.5 11602348.8 9008882.3 12215195.7 4352155.1 9412152.7 9247551 11441078.8 10004242.6 9491362.9 10610898.5 9429914 11434287.6 12792010.8 8772335.5 8276099.6 8180302.7 10010507.3 1438228 1311153.3 10882356.8 10355843.5 13248132.7 8770630.4 12930752.8 11625524.1 11191639.4 8176620.3 9687336 9718473.6 0 9252324.6 8446412.1 6342525.5 13559879.1 11449914 14378979.3 13564491.9 8554508.7 8855416.8 9088834.5 2404406.1 9482842.6 144.97_25.8 - - - - - 144.97 25.8 4 144.9771_47.8 3261783.3 1938625.5 3732371.1 3681924.1 2651909.4 1064426.8 594045.9 852375.8 1215132.4 0 1098846.6 1514282.2 1079051 1130271.7 837744 994845.7 1040765.6 1031910.9 1052040.3 0 0 1063145 0 0 1113859.7 3817876.5 3547822.1 3409367.5 1268970.7 1497302.3 1035564.4 1130170.9 1111390 0 3008941.8 754132.3 994640.2 0 1192739.4 1730142.8 1773510.9 1353000.4 1453898.3 1894765.3 1556551.2 2187748.3 1416369.5 2224014.5 6103112.5 3021887.1 2908921.3 2978810.9 2512792.5 4619149 1077722.4 1188114.8 2087936.3 1408668.2 1532612.9 1354242.9 1412570.7 830923.4 1376230.3 144076.9 1389173.2 1192203.3 6348635.8 1647062.5 1789012.7 1327111.2 2369055 1428189.8 1349240.4 1731144.5 3124768.7 3317310.6 1565014.3 1233124 1294487.6 0 1377952.8 1667952.5 1386261.4 1271265 1215320.4 2726360.5 1815472.2 1747772.6 2282276.4 1573878.6 1692779.1 2154088.6 2361101 1454159.7 2488753 2051066.2 2012238.1 2851410.7 1798432.5 256337 1617401.8 1334385.6 2103953 2407556.3 1392208.5 1958516.6 2008010.2 1367319.8 1656723 2198352.7 1542574.2 1663616.2 1283343.7 0 1477128.6 1468726.2 4330529.7 1501884.9 1451792.8 1509285.6 1527068.9 1454735.9 1352582.9 8698109.2 1572074 1451337.8 3028711 1189275.1 1600684.7 1519592 1628048.7 1387276.3 1455806.7 1651773.9 1247040.9 1711255.2 2091432.6 1565072.1 1229621.6 1401161.3 1208838.3 1646673.7 1560672.3 1263314.6 1821523.1 1499872.3 1135278.6 2693617.4 2344992.5 996117.4 2437511.8 1148754.8 1199142 1144671.9 1768257.2 607781.2 1525015.9 0 928883.6 1949250.9 2278826 1151750.7 1335424.1 1967610.6 1161729.4 2468360.6 1649237.4 1409775.8 2041767.7 1245133.9 2823941.6 1847087.9 1873891.4 2801969 1490740.4 772738 1188802.6 0 2051665.2 1674345.3 1208315.8 2338002.4 2159201.7 2293214.8 0 0 1253308.5 1398916.3 0 0 1524942.2 0 2909752.1 1284680 1418833.8 7419192.2 682959.9 3203111.3 3244787.1 2649836.7 6495894.9 1985472.7 1188021.1 780758.3 770537.8 995526.5 1314890.2 1147419.1 1394123.7 3815079.7 1989482.3 1981247.6 1295360 952272.8 2335793.3 1397668.4 383788.4 1684345.3 1800863.1 1920527.4 1496628 1770689 3363152.6 1874885.1 1700838.7 1900531.5 1483907.1 1998896.6 1254058.2 1497384.7 993147.2 1256603.8 1213579.6 1079286.1 3286080.4 1403952.5 976480.5 2070129.1 4225203.9 2175717.2 1035679.8 1165555.7 1645403.8 1841527.4 1910282.3 5305548 1695522.8 144.9771_47.8 C02924 Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite M+Na-2H Unique InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N 144.9771 47.8 4 144.9772_172.1 1301802.7 0 0 757166.5 445934.1 0 424017.4 505872.4 538032.2 7808830.8 2519188.9 476035.1 340277.1 0 395676.2 3627775.1 0 490144.8 501242.7 4521716.2 439478.6 354063 570350 5415661.8 445117.5 0 0 513543.1 0 627277.8 536668.1 438430.7 579444.9 0 438117 499210.6 8543720.3 320924.4 547487.7 0 0 0 0 0 0 454485.3 0 0 0 1703287.7 661314.8 0 1091638 1582924.6 0 606730.3 0 0 0 517585.2 0 0 586934.4 7477774.6 479785.6 1860451.7 0 0 0 0 0 0 502724.6 596345.1 507449.4 1505528.1 0 440498.5 0 0 441871.2 0 0 830871.7 0 0 0 0 0 0 0 77937.8 0 704797.4 601161 0 0 2746466.5 6730769.2 0 614151.1 1838547.3 1903005.4 0 0 0 0 804824.5 0 0 0 0 0 0 0 847625.4 0 12480208.9 863709.8 1090486.8 545088.8 0 2654117.2 1322487.5 908112.8 749773.4 0 705903.1 608019.6 608633.2 634434.5 707434.1 816182.5 0 719654.6 844795.9 877258.3 976580.2 880239.6 683362.3 466934.2 1963204.8 0 0 784330.5 817950.7 1897981.5 1914847.7 0 0 6116884.3 11751339.7 623669.6 556611.8 2213250.2 766321.9 750329.9 638886.2 624850 672312.5 620711.1 613283.6 819915.8 650000.2 616188.5 1066750 0 804823.8 730734.1 821981.9 781826.7 746786.9 595680.7 761320.9 813990.6 0 352399.7 0 0 548458.7 0 761203.5 3454424.3 771207.7 772769.1 828688.6 0 622579.4 0 850510.6 738294.4 0 0 0 0 0 1919510.3 4844787.1 0 0 8317562.2 2056994.1 0 0 267873.7 352133.7 432063.1 0 0 0 0 0 1661473.9 0 0 0 0 0 0 0 0 0 0 2599714 0 509665.3 0 475822.9 0 0 0 0 0 0 611158.3 791580.8 0 447752.3 739895.1 267034.8 0 0 3480554.1 1844853.9 1970110.3 0 540723.8 144.9772_172.1 C02924 Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite M+Na-2H Unique InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N 144.9772 172.1 4 145.0143_35 26901696.6 75578554.4 45736537.4 50674586.6 28361620.6 17109632.7 31844969.9 26946249.6 28098320.2 22994702.1 0 22226608.5 20371239.4 28202134.3 21418240 23658469.1 14535737.1 21503000.7 7854.3 17328565.8 22060486.5 15379163.6 14683779.5 2044554.8 17408380.7 53926205.3 54118924.1 1274539.5 25433613.3 0 11634115 21404530.2 0 10667826.5 7798228.4 0 0 7297187.8 6549882.3 12487106 7086834.8 6336116.4 9682063.9 11862887.7 12320764.5 15381753.6 12801457 7258228.6 43555901.9 39436583.6 87638798.6 93770777.4 60384080.2 54852834.3 16265650.5 13021148.7 12062535.2 11445736 18170878.3 16994229.2 10176084.3 10219700.7 16428135.7 13811157.4 14617680.3 16181204.9 14354571.2 13314701.9 16527126.9 18435295.2 1541035.5 13682874.5 12206059.6 10842765 56728003.3 55820386.6 16647101.8 13362804.2 14013488.8 14417645 10805120.2 19921299.5 28511978.9 16636297.4 6621243 11593030.4 8729682.7 17429607.7 13448863.8 6349240.1 16403392.8 7861775.5 17254914.4 7487070.7 13117492.1 9264318.8 7407923.6 50855874.8 49251901.5 80443615.8 77096497.1 51402668.2 48469710.7 19133870.9 14270940.7 15855686.9 17380531.3 14442901 11025506.8 20739974.8 16133934.3 16805873.9 19587413.1 14100506.3 8782213.2 12235943.3 7121675.5 7553374.3 13219290.7 11062479.3 13296429.2 8025392.2 12399343.4 48197959.4 15024676.2 15277559.2 10967768.7 14373712.7 8501485.3 13111742 14787983.9 10753581.6 14715871.1 13923451.4 14881177.2 11789180.5 19536029.7 9572248.6 13525790 14501819.8 17605432.2 13253780 14713009.8 11206280.5 18341994.2 14305815.6 69161866.8 74486639 99509129.7 72767109.6 52130083.5 17159682.2 19610502.9 3390776.3 13579936 9550827.8 8425342 15954491.3 14147067.8 14132944.8 10282292.8 17726229.5 5301907 9799661.3 5944312 17369503.9 11328275.8 13012904.4 4235725.3 10830701.6 15977406.7 14598002.3 11029507.2 58692606.3 32067780.2 6327795.5 7163277.8 25909378.6 18344731.8 23491125.3 10489770.6 16531213.1 12036708 14348469.9 16991179.2 13127006.6 16166947.3 7893962.3 20817060.9 14094209.2 14542549.7 16525886.6 18566100.1 21813626.7 19344265.5 19407455.8 81996346 49502662.5 91932188.6 91387400.4 53731709.4 56242123.4 13806103.2 13869883.3 11924064.4 13546799.7 16636693.8 16340630.7 20495267.3 4037647.7 19972738.5 18823115.1 13250492.3 17696772.6 13762611.7 12963831.3 21242313.6 15786216.5 9353447.9 12234590.3 15101979.8 18049747.8 65322187.4 63431238.4 17582030.7 18561665.7 1084807 17072798.1 14668782.4 14748204.9 14603584.7 13166363.2 8812020.8 5719577.2 3700187.6 7807944.8 13618671.3 15079249.4 1854400.5 8151176.6 14778223.8 10862220.4 6466692.5 41031197.5 44741809.2 70864643.9 11363332.1 145.0143_35 C00026;C03716;C05406;C06030;C06316;C08369 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid;Oxaloacetate 4-methyl ester;5-Hydroxy-24-dioxopentanoate;Methyloxaloacetate;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one;Diallyl disulfide M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N 145.0143 35 3;3;3;3;3;3 145.0178_218 678608.6 283541.8 1163830.2 1628216.2 67109.5 76455.6 271209.4 425541 997862.2 345082.2 111414.7 185951 269738.1 448612.2 353379.2 315130.6 271353.9 263021.2 937768.5 457460 191434.7 542577.9 358790.7 346075.8 414864.1 536703.8 346469.4 614741.3 628547.4 441039.8 264453.6 657970.5 260196.8 250652.3 459864.5 214194.8 347194 418929.6 672153.5 517833.8 538063.2 534079.4 338731.9 426458.4 700018 558053.7 420242.2 613497 523033.4 520494.7 367551.9 316145.3 281291.9 251458.7 571583.1 623805.6 477635 502906.8 164249.9 351301.7 575368.2 485382.5 503881.4 502046.3 629475.9 338180.4 670937.2 134966 94705.2 43730.1 432719.8 389757.1 337256.1 564221.9 0 1108254.4 326461.3 331182 432793.8 189432.6 596901.7 210397.7 332060.6 45103 531550.8 421604.6 431376.1 267319.9 303437.1 0 341961.6 576224.9 266806.5 385190.8 1325786.9 359851.7 2131004.8 0 0 0 0 0 0 413012.2 252008.5 242800.4 0 241436.7 462950.5 1287422.1 585036.6 268555.2 1534840.6 472289.3 0 538611.3 0 0 1100885.7 0 324294.4 0 815386.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215750.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194094.9 0 0 0 0 0 0 0 900404 0 0 379324.4 1028285 0 0 255860.3 0 0 0 0 534754.8 1043830 0 0 0 0 0 290748.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.0178_218 C14423;C14424;C19070;C19234;C19235;C19408 18-Dinitropyrene;16-Dinitropyrene;Clofop;37-Dinitrofluoranthene;39-Dinitrofluoranthene;13-Dinitropyrene M-2H;M-2H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;NA;NA 145.0178 218 4;4;4;4;4;4 145.0381_37.8 0 93653295.2 81893966.3 87695054.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122240720.3 128546701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69441939.8 73763297.6 148362007.4 149916434.2 193003609.2 168551863.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140187221.1 140958077.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88421600.4 93320791.2 119498923.7 146607723.4 110246673.1 104693147.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110333130.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78882341 85118141.2 179283619 122888942.8 103586077.3 49777174.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146771059.3 61314479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87858477.1 80867389.1 144955187.1 136988554.1 119173096.5 116997845.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145242971.7 150270617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54513438.8 57914496.4 68180882.9 0 145.0381_37.8 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+Na-2H;M+Na-2H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 145.0381 37.8 4;4 145.0503_139.1 5741620.6 1035025 2579719.4 1634716.2 1529805 1771808.3 1467953 1410566.3 1700381 982033.8 1270649.5 1327656 1576714.5 2944121.1 2184511.8 2496710.2 1846412.2 2181518.8 2512228.7 1197853.5 1429658.9 1436690.5 1403554.6 1189725.2 480050.3 2449018.1 1186621.6 903424.8 1303758.8 972838.3 1147384.2 1515848.4 1174504.5 2701912.6 1650031.2 1906746.1 1304417.9 1265428.2 2243207.7 1568024.4 845036 644459.3 2337357.2 578130.1 1959762.2 2822070 599537 1905035.1 1413447.7 846735.4 1594097.8 1629132.7 2359933.7 810279.4 2898188.6 1090654.8 2360939.6 1106530.4 457093.1 803328.4 2046458.6 1636545 3372159.8 1121153.8 0 1681722 449144.2 1321860.7 3176525.8 1107911.4 1042374.5 1399875.6 2636875 2124572 1905776.2 972692.5 2475788.3 961683.8 653389.4 1495542.5 2876320.8 1344917.7 2341842.4 1424505.8 1348230.1 2156494.6 1124752.7 1396104.6 1441324.7 1585223.3 2569041.4 2134186 1819398.7 856934.8 1428446.3 933864.6 2003125.6 433041.7 2630585.8 3413097.1 1519097.5 1860613.3 1966600.8 2026491.3 2563841.8 1164193.3 1781989.8 1112616.7 861695.9 962704.9 6613024.7 1132942.2 2304447.7 1883551.3 1720287.7 1308415 1894273.2 2840053.4 1695904.1 1139709.6 447757 1690074 1477173.8 1654384.2 1031209.5 1820083.2 1150842.9 1569873 1524001.7 1095302.4 1794814.1 1106577.7 679918 1678948.3 1362267.8 1974210.6 1859585.4 1133606.1 2249841.3 1507596.3 1824701.3 1506882.9 1646965 666616.8 1366368.2 1674396.8 1988412.9 1742525.1 1775144.4 2999552 2074074.6 1697061.8 1723706.2 2004004.6 2719055 1734227.4 1486867.6 2136647.5 2961724.9 2312291.1 2032934.9 2421852.7 939637.8 2699858.1 2866650.8 1078641.1 2733428.4 495463 675531.5 1328934.7 2500681.7 2322112 1494007.4 1465770.9 1481862.1 1596271.2 436955.3 433917.5 1226856.8 2519954.9 1942909.7 949022.3 863971.9 3229301.6 2510263.3 1003871.6 701183.5 1682392.1 221806.5 1764077 1882361.5 1030585.3 2072418.9 0 1532360 337350.4 1374929 977479.7 1496844.8 3082672.5 1211365.3 1963567.1 388784.6 3013628.6 2082111.5 1658961.1 3341798.9 2148420.4 671641.2 1966806 699309.1 1466088.9 498573.4 2186960.4 306933.1 1330386.8 0 2917772.2 1685606.1 602421.9 439473.9 956114.6 2173406.4 1480290.8 1309508.1 913760.6 2431237.1 1341385.6 1472363.2 920708.2 1039148.3 1812881.7 2612390 573051.1 0 1257359.8 2876156.7 1644769.3 1296717.7 3037173.5 1408344.4 0 1200760 1284934.1 1670209.2 3307774.2 2207437.5 145.0503_139.1 C00659;C00772;C00966;C01053;C04237;C06006;C06104;C06762;C14463;C16272 2-Aceto-2-hydroxybutanoate;Mevaldate;Mevaldic acid;2-Dehydropantoate;(R)-4-Dehydropantoate;3-Hydroxy-3-methyl-2-oxopentanoic acid;3-Hydroxy-3-methyl-2-oxopentanoate;(S)-2-Aceto-2-hydroxybutanoate;(S)-2-Hydroxy-2-ethyl-3-oxobutanoate;Adipate;Adipic acid;Hexanedioate;Hexan-16-dicarboxylate;4-Hydroxy-2-oxohexanoic acid;4-Hydroxy-2-oxohexanoate;(R)-3-Hydroxy-3-methyl-2-oxopentanoate;3-Hydroxy-5-oxohexanoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=VUQLHQFKACOHNZ-LURJTMIESA-N;InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N;NA;NA;NA 145.0503 139.1 3;3;3;3;3;3;3;3;3;3 145.0619_23.4 72266199.8 31596569.4 35674250.2 39339702.9 81163426.2 82663988.3 95380775.9 79166485.4 102499769 96431351.4 48993335.9 101067554.4 64749344.8 71068834.2 86094312.9 81605373.9 84845802.5 81873771.3 78103478.7 107908093.3 119341438.2 108873459 90902925.5 62814650.7 115482090.7 40043929.4 36119372.8 67799277.6 128064723 57931794.1 90087803.7 95360587.1 72420734.8 82952107.6 52298370 65567948.1 65889306.4 101735143.7 93711200.2 74623237.3 61712854.9 102191375 87041655.6 85634803.6 85342117 88750462.1 86916146.3 84659084.8 34933365 31465719.4 28854293.3 35000585.4 43958248.4 35963596.5 80682541.7 77083329.7 85604533.3 92364751.5 66568643.5 90638416.8 112382474.7 53204507.3 89341317 72931160.5 111490103.2 90752969.2 114489121.2 81799261.6 76097822 97519980.7 45822954.4 87595453.6 96614811.3 131067638.2 31842134.7 34433635 69905230.8 97087132.6 93488347.1 101176302.2 67571466.2 99629799 99116679.1 64895810.6 75459582.7 112220343 89128262.6 79665867.5 98819180.9 69022162.2 85617919.4 52874088.2 80411343 106723081.4 64845112.6 83161862.4 98744956.4 36747399.6 34940533.5 33238692.1 37611695.3 33825996.7 33772537.5 90440667 98301647.1 78124960.1 84957968.2 89808574.2 86420558.4 117803592.1 103597202.6 79214907.1 114700287.7 112134327.6 71768647.4 91896269.9 70125092.8 51065618.9 79730811.6 100639092.1 89087038.3 70417519.8 88503507 36530439.5 81972536.4 89255807 68560447.9 86258980.5 58346231.8 88652888.3 75136250.1 76074328 93814277.2 89005463 80815602.1 60116286.2 74658463 28964517.6 91446135 77453602.7 87222610.1 99719994.2 94925373.2 80693813.9 89090885.4 105278382.4 49299228.5 46681464.9 48655825 32128638.8 38918923.2 28029247.9 96671638.3 43096502.2 66586890.3 54954061.1 83043523.6 59657286.1 59889062.7 81217199 94886821.4 111153281.2 53467485 72491954.4 68386956.7 77407416.1 87315189.9 75743121.8 79129867.6 104045368.7 73947175.3 89204483.7 83761245 48413605.6 33751953.6 59525040.2 70595044 111081127.2 98739172.8 133539736.1 87439209.7 97748339 74836396.4 86335376.5 82654561 70287284.8 86654786.1 86328376.9 97723386.2 82926994.2 99572435 67224185.1 100405518.5 104243808.8 93324647.1 118400724.8 44581374.4 30681188.5 43304986.8 33092109 36495286.4 36972654.8 98752373.5 61153551.3 93619270 88964079.9 109617283.8 94716265 104592139 49256063.3 104891680.5 101003432.7 114209934.5 97239125.4 90405359.6 98625020.3 104343008.2 80373807.1 81388129.6 94710437.6 106937159 115404602.5 39491592.8 37340262.7 69844178.8 98480344.6 73355394.6 79717552.9 60820769.1 84830021.1 90243266.4 94397506.1 76700571 52435431.9 40535233.6 83063319.5 82373198.7 81330123.5 51123520.4 90187763.6 73965684 90016042.5 76896173.3 37494155.5 35709823.4 33110641.7 65282798 145.0619_23.4 C00064;C00303;C00819;C05100;C16673 L-Glutamine;L-2-Aminoglutaramic acid;Glutamine;2-Aminoglutaramic acid;D-Glutamine;D-2-Aminoglutaramic acid;3-Ureidoisobutyrate;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N;NA;InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N;InChIKey=PHENTZNALBMCQD-UHFFFAOYSA-N;NA 145.0619 23.4 2;2;2;2;2 145.0871_146.9 1130632.4 526072.7 723764.5 402490.8 595781.1 375125.3 331531.2 179327.9 584453.6 396240.3 427245.1 441721.2 363336.9 411887.1 379075.8 405996.7 341172.9 364070.9 378691.2 452736.9 515295.3 340674.9 714399.7 593006.9 436339.3 393089.2 239846.8 397144.8 507790.6 462539.6 548848.4 302284.8 654016.8 696771.8 441328 414852.7 488834.2 314507.6 400562.1 398849.6 335596.3 302393.1 636807.8 325274.9 234246.4 553444.6 428063.2 376141.2 347327.8 381548.9 467729.4 359591 511950.3 698383.8 411415.2 414042.2 377588.8 340718.6 308335.9 335196.1 632062 434388.3 627068.7 381575.9 240975.8 538587 480436.8 622468.4 393894 588335.8 466678 728547 271368.6 538455.3 402362 387886.2 534097.8 517838.4 340819.9 403144.8 461120.8 279054.7 436925.5 708208.7 230315.8 226327.5 630137.6 320122.7 441277.6 406099.3 262486.2 293631.7 215178.3 581566.6 425372.9 712297.5 871539.9 369455.4 427401 309760.3 1073867.1 309401.6 398076.4 528833.7 570805 352252.9 484681.8 399834.9 533781.2 369181.6 455433.4 604361.7 529855.5 328754.3 294247.9 379013 599207.7 237405.6 438962.9 285578.3 258713.1 519070.8 448621.1 285450 437880.9 513082.3 500644 590711.6 417741.1 400858.9 278512 662339.4 175194.2 364360.7 537932.7 519524.5 713078.1 336432.5 469016.1 432200.9 566236.3 585439 309527.3 342405 557692.1 398145.3 396428.9 288852.9 622775.5 401844.8 173377.7 552545 460885.3 750555.2 223448.2 517246 436161.4 486991.4 446023.4 429186.1 707975.4 382618.8 390342.7 389908.7 631809.7 596343.5 258602.6 317613.3 323709.1 455689.9 611482.7 267978.6 392554.3 257214.8 448246.3 494348.3 570663.1 318757.7 555519 414131.6 594897 299240.9 716117.7 706369.9 723243.8 432919.2 491243.5 193936.1 374252 279295.4 238765.2 363600 445014.6 731715.7 280559.2 555625.6 565329 401471.9 318075.9 324983.7 298864.8 334991.3 644823 368765.9 226843.6 414087.2 301998.4 544335.4 541513.9 724632.7 430128.5 349818.8 721923.8 285833.6 330314.3 591384.1 491693.4 343714.4 493358.3 362756.7 714192.8 587372.1 450579.4 173718.9 530913.5 320300.5 796792.3 711344.3 474662.4 284084.1 310463.3 467578.2 740580.7 340856.9 734605.6 315046.2 421159 333328.8 568684.9 370289.2 524556.7 435810.4 470893.7 345757.1 330931.4 277944.7 408551 145.0871_146.9 - - - - - 145.0871 146.9 4 145.0983_147.6 0 3879428.5 3078225.7 3111132.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2960785.3 2970963.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2780995.9 2703870.2 3098515.8 0 3716507.1 3550988.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3118859.3 3154980.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2298828.5 2374476.5 0 3236573.5 2856193.9 2206805.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2432949.4 0 0 1606360.2 0 0 0 0 0 0 0 0 0 0 1480994.2 0 0 0 1431221 1318853.6 1425999.5 0 0 2026425.3 1614204.5 0 3642470.8 2056064.8 2658715.4 0 0 0 2048488.1 2547463.5 1988121.2 0 0 2444504.5 0 2128626.6 2123843.3 1932238.6 3391624.6 0 0 1497327.2 0 2222019.7 0 0 3355646.8 2833419.3 2603911.8 2073788.1 0 0 0 0 2002577.1 2012862.3 1763198.2 0 0 2252486.1 2074615.9 0 1848470.7 1888848.3 0 0 0 1857853.2 1764826.3 2185726.7 2102096.7 3439881.6 1521299.6 3081433.9 3051039 0 2331679.7 0 1688090.3 2396230.5 0 2408922.7 2996643.2 0 0 0 0 1766100 0 1634775.8 1517668.9 1916041.8 0 0 0 2546109.9 3577972.7 2389833.2 0 1643250 0 0 0 0 0 1756246.7 0 2185942.1 1992715.7 2161278.5 2088336.8 3010419.9 2293449.5 0 2198910.2 0 1784982.7 2792242.5 2815005.5 2625215.2 145.0983_147.6 C00047;C00739;C01142;C01186;C05161;C16440;C20277 L-Lysine;Lysine acid;26-Diaminohexanoic acid;D-Lysine;D-26-Diaminohexanoic acid;(3S)-36-Diaminohexanoate;L-beta-Lysine;(3S5S)-35-Diaminohexanoate;L-erythro-35-Diaminohexanoate;(3S5S)-35-Diaminocaproate;L-erythro-35-Diaminocaproate;25-Diaminohexanoate;Lysine;(2R3R)-3-Methylornithine;(3R)-3-Methyl-D-ornithine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 145.0983 147.6 3;3;3;3;3;3;3 145.0983_27.7 3347764.4 3295133.8 3126728.7 3452975.9 5102101.1 6699780 3773625.8 4582439 4131814.5 4082400.5 3388830.4 4142533.2 3920292.8 4159281.2 6675911.2 3169492.2 5616442.7 4311977 3534385.1 4075678.4 3413678.3 4653299.1 3452151.5 3239733.7 3610041.2 2380805.1 2319229.4 3124034.8 9085684.2 4013145.4 4030093.2 3272813.4 3605227.6 2348241.1 4065279.4 2858487.8 1971233.8 3981271.9 3811152 2906480.5 1668241.9 4956129.1 2845068.7 3766626.8 3045385.1 3256287.3 7010762.3 7032732.7 3532321.3 2074353.6 3535500.6 5545425.4 5641785.3 4515405 4009525.9 3038011.2 3801292.8 4546925.4 3795344 3927533.7 6110274.6 6351009.8 4365984 3053277.8 5177210.4 3893610.8 6411208.6 3766921.5 4027896.3 4916840.5 3913587.3 4659447.9 4084845.6 4464781.7 4811887.6 3879862.3 3055631.2 4787661.2 2451291 4008974.1 1879090.4 5693007.6 2751452 3344041.2 4372365.7 6654546.4 2183079.9 2860327.4 2703947.4 4468456.1 3422147.3 2657906.4 1853174.3 3482679.6 7873013.8 3942299 3384237.8 1450093.3 1349992 1660908.3 5581256.2 3674863.2 2685882.1 3300410.7 6584986.3 3144478 4302704.4 3066654.2 4461543.4 4452646.2 4591415 6024004.3 3560463.3 5375234.4 5436406.8 5127290.9 2019551 5057664.9 3170306.6 3727361.9 2095644.4 4693374.6 2025416.5 2878944.7 3107559.1 4043629.5 1958386 5813695.4 2804439.2 4066430 4282183.3 3883135.2 2822572.2 4356576.6 2964060.7 4758348.2 5062252.1 950923.3 6899656 2989467.6 3860902.7 2178735 4263325.9 1571334.7 4801619.1 4287029.1 1822162.8 2781149.7 3961425 6219836.3 5573848.2 2338925.1 4472003.2 4403123.1 3498877.3 2692704.7 3410497.9 4314009.2 3905160 6673219.7 3694094.6 5726980 2993711.4 2141289.3 1856442.1 4355592.4 3262472.8 3458458.5 4356398.8 5280912.6 3440521.9 4167707.1 4679546.7 3136667.7 2489935.1 2849072.8 3745120.2 5591050.3 3627324.8 3742464.5 2792233 2420512.4 4875520.9 2379958.9 5763246.3 3455436.7 1630741.2 1251345.8 3663233.5 4245382.3 3695864.3 6838425.3 3155028.7 4433222.7 5164471.6 3314798.8 1415741.9 1419557.9 3701494.4 3366664.8 2681202.2 2104204.4 6940564.1 2500249.3 6052777.2 2540783 4528051 6317413.5 5092485 2961121.4 3792227.5 2392031.3 4176058.1 4302600.7 5105320 3250263.6 5620612.4 2832252.4 4483870.7 4780026.5 3806412.8 6577142.7 3391283.5 2461202.6 3517888.1 3970679 4185393.3 5493290.4 2796711.8 6315040.9 2917470.1 2318332.7 0 3970750.1 1798600.8 3670667.7 1980621.7 2390566.9 2034115.7 3780549 2454657.7 4734144.7 2654050.6 2476992 2063864.3 4323522.7 0 145.0983_27.7 C00047;C00739;C01142;C01186;C05161;C16440;C20277 L-Lysine;Lysine acid;26-Diaminohexanoic acid;D-Lysine;D-26-Diaminohexanoic acid;(3S)-36-Diaminohexanoate;L-beta-Lysine;(3S5S)-35-Diaminohexanoate;L-erythro-35-Diaminohexanoate;(3S5S)-35-Diaminocaproate;L-erythro-35-Diaminocaproate;25-Diaminohexanoate;Lysine;(2R3R)-3-Methylornithine;(3R)-3-Methyl-D-ornithine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 145.0983 27.7 3;3;3;3;3;3;3 145.1023_60.4 0 43368.4 1076238.3 58249.1 784243.5 877235.3 58150.1 0 103722.9 253953.2 231624.5 36879 0 96471.5 121884.6 16746.9 292574.4 389875 426965.7 1260.8 319083.8 396725.8 8596.6 354609.4 0 1027797.1 60267 328989.2 186386.5 48733.2 306751.6 7213.1 27602.1 467358.6 370007.9 234733.9 396333.9 129298 217580 106122.1 190407 34171.1 69761.2 125891.9 163396.2 1102214.1 0 142603.7 611823.1 712672.9 678257 2248126.3 406127.3 367621.5 119429.1 125879.9 149229 137421.6 150569.3 199300.4 212253.4 455174.2 115951.7 83767 215194.5 147506.7 0 285860.6 128208.2 236530.6 0 159284.1 181975.9 170601 971789.1 652929 144697.7 200997 177719 120351.3 177251.4 203222.6 139453.7 98072.7 233499.7 0 211135.5 100996.3 212814.3 105768.2 327256.5 189631.5 281704.9 237469.5 103115.4 198838.9 94877.7 0 0 332788.7 0 707911.5 103836.2 467103 456269.5 968297.7 169712.6 515768.9 0 487938.2 6383.8 264035.9 109225.5 344335.5 189222.4 68774.1 41220.8 570424.6 188412.2 181621 0 217626.8 40362.8 78353 0 142798.3 902751.5 33274.4 203833.7 0 456788.4 542862.3 134769.9 473781.3 0 516720.8 121311 0 10189.7 67501.6 0 199241.3 241983.4 0 125175.9 73315.8 334277.5 0 0 273504 2253844.2 0 0 146409.9 342471.8 183677 107864.6 394597 102289.2 0 0 111509.7 105110 0 124490.1 371258.1 174599.4 170866.5 261468.3 106618.1 0 313055.7 0 452118.2 0 138708.2 125577.9 235347.6 185210.1 178582 0 271775.2 171880.9 375197.7 0 0 122994.2 368436.2 179194.9 115440.8 235699.3 237278.3 224887.2 502610.5 110547.6 169629.4 131682.9 0 114444.2 0 0 308442.6 80644.1 117763.7 126150.7 0 181173.2 310344.5 141960.2 272981.8 115569.2 173615.4 209288.3 170575 1868134.9 0 140951.3 148865.6 143631.7 113268.5 0 0 0 119819.3 174694.6 109431.1 477892.5 0 0 94747.7 134341 157613.6 0 0 0 287077.9 163591.2 0 301442 111936.5 108650.1 182954.9 1108578.3 0 412423.7 0 0 145.1023_60.4 C15093 3beta-Fluoroandrost-5-en-17beta-ol M-2H Unique NA 145.1023 60.4 4 145.1477_218.6 1940077.8 2411129.9 0 0 2926642.2 2486112.6 1406041 1159403.2 895563.4 683908.1 1335227 3908090.6 696228.6 943955.4 736434.4 728307.8 716249.5 686747.7 954788.8 768845.5 688989 1770520.3 893228.5 741670.9 801427.6 658172.3 1929620.6 795911.7 813221.4 800330.5 830916.2 874436.8 718143.6 742319.4 671819.1 757984.9 761849.1 799838 807999.8 804154 813174 833900 767010.1 806949 858635.5 820683.7 799815.6 756367.7 721598 711348.2 700207.8 681624.1 2965290.5 0 921696.9 954292.1 867455.3 889319.2 664033.3 752029.8 1358314 809518.3 828016.3 849923.1 869643 763695.8 949551.8 987259.8 640949 3294562.6 809272.4 802499.2 775828.8 836249 0 0 712499.4 740107.6 761212.2 698570.8 837660.9 1466739.7 675027.1 0 882282.7 765435.9 778851.5 969324.5 874944.5 3220996.9 712584.9 989534.2 752976.3 735898.1 0 1285262.4 0 0 0 0 0 0 0 0 456752.6 999238 0 604414.7 0 0 0 1516993.2 0 0 0 618048.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991083.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2151404.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1666091.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.1477_218.6 - - - - - 145.1477 218.6 4 145.5398_38.2 0 9339735.5 9045956 8181202.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11838128.4 14442069.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6729122.6 7564922.3 14419446.6 15196630.7 19598694.5 19266762.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14876538.3 15503390.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8528714.7 9565615.1 11404545.6 15339057.4 10307808.5 10499223.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10394909.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8756398.7 9841751.9 19801687.1 12468489.3 11894794.5 4891835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15222436 5981174.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8580715.3 7852935.1 14594954.3 14113303.2 11477300.9 11279083.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16005066.1 15268694.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5323570.1 5291861.5 6810689.9 0 145.5398_38.2 C11156 Triadimefon M-2H Unique NA 145.5398 38.2 2 145.9707_112.3 2906464.3 1580449.9 1073254.6 954969.7 2902523.2 2372775.2 3238992.8 2299367.2 784629.4 3310884.9 643316.8 716385.3 3691367.8 3676870.7 3416596 3645893.5 3843491 3379387.9 2262311.8 3638779.2 3634219.3 3318401.6 2644144.3 2192776.3 3571214.4 979306.4 983470.3 2846044.9 3197079.1 516574.9 2490484.3 3457552.4 3170425.8 3728987.7 3245981.1 295029.5 3437710.3 3809190.2 2961455.3 2101615.9 1595053.2 2123198.3 2067398.5 2028308.2 1908561 1762977.3 2079305.7 2128966.4 578969.6 574058.9 939090.2 1067539.6 629867.9 446147.6 1698656 3177566.9 3284225 3325563.2 3159903.6 2984446.4 2051255.3 699382.7 2897355.8 1792548 2897780.7 1059984.1 2350933.8 3211935.5 3169678.1 3030189.8 1680789.2 3186836.7 3422296.2 3011490.9 519129.4 289007.3 1535407 2623198.8 3074404.6 2956848.5 2781364.3 2630502.1 3076499.6 2330023.1 907078.4 2016244.9 2368250.2 3610876.7 1147723.7 3549953.4 2190475.7 2271968.7 3367626.7 2194060 1326557.2 3168447.3 3337187.4 507952.7 114129.2 1498682.2 1303741.3 435991.4 335866 2763889.8 2781246.2 859652.5 2836047.4 3197286.3 3266515.4 1805127.2 1683554.4 2624730.3 2855296.6 2072927.4 1769907.8 3610883.3 2017563.8 2970523.2 2207532.3 3558582.2 2132036 1828565.2 2402132.2 487440.1 3124992.7 3631110.4 3190074.3 3428686.4 1074064.4 1028244 2333103 3151264.1 1949943 1211185 3715335.2 1329032.7 2050329.8 2214644.3 1962845.6 3397810.7 3254745.3 3459355.7 3017528.6 1011921.3 3861973.2 1846646.7 200229 401160.8 1101983.2 1772282.2 699798.6 1008800.1 1944318.1 1417151.6 2664825.4 226164.6 1932420.5 2691855.4 3919067.9 2424900.3 3456459.8 2387479.3 2424149.5 1594630.6 934686.4 2571032.2 2448352.3 3596865.5 1131391.3 2100389.3 3650982.1 3458686.3 2185910.7 417920.5 977751.1 1747149.7 3203458.4 3255423 2606784.2 2010035.4 3180261.2 3401226.7 2679947.1 2352438.1 1477385.8 3940732.8 2894653.3 3652389.4 3190109.6 1624354.1 1014838.1 3775579.4 867373.8 3697095.6 3503984.8 2473700.4 246129.9 1325928.1 1146673.9 1681964.9 1038502.6 1023294.3 49736.4 4805776.8 2920470.4 3152133.3 4422191.5 2907574.2 2760004.2 2238832.6 3010060.1 2883798.6 1170746 2879095 3203251.9 2872057.4 2817800.5 2123022.3 2805000.6 2886861 3194174.4 1861225.2 561281 560143.3 2794507.1 1313585.9 2585915.9 2860412 2597564.9 2527075.7 1862584.1 3195980.8 2679001.1 2439076.8 2757450.5 2415199.3 1496428.5 2254902.4 266354.6 3176677.5 1925344 1963428.8 2323609.1 705357.4 514510.8 1876142.5 1633238.4 145.9707_112.3 - - - - - 145.9707 112.3 4 145.9836_154.5 533135.5 395754.3 361913.8 431947.7 401716.8 439651.6 584463 333799.3 559706.5 500799.6 432121.3 343990.2 590343 536459.5 541730.8 573071 432628.4 471535.3 333578.6 484305.2 483387 472481 501197.6 376653.3 519036.2 420160.7 327898.1 502739.8 452952.2 458957 653813.8 522640.2 587104.3 559190.7 495324.7 517078.2 434304.4 541625.8 454834.6 193560.4 186563.9 170840.7 211502.7 260284.8 167184.7 141370.6 155477.4 186845 187012.5 141182.6 134913.1 182945.1 173718.3 0 464906.1 285223.1 531910.8 273945.6 554074.8 451822.9 308076 291497 401025.6 505106.3 313753.6 474331.6 583442.6 533091.6 357437.4 334424.3 452236.9 378638.1 430345.9 471192.2 146651.4 284056.8 393028.7 248377.2 242436.5 408779.2 256282.5 320592.2 390522.8 419814.7 485027.6 512506.6 133912.4 567973.5 578339.2 295949.4 375707.7 339921.3 371443.5 446586.3 397642.9 263032.4 540609.9 309755.8 200400.9 236929 259295.6 252573 0 394519.3 421031.4 437465.8 266651.2 190847.4 339859.1 426886.9 385775.1 233364 625685.3 369038 408334.7 168646.6 386278.5 239220.8 447117.7 544249.1 216250.1 370295.2 445194.5 294798.6 376680.9 465639.1 615201.4 292149 406832.4 456993.9 512029.4 361270.8 352793.2 290123 613623.2 547085.4 148256.9 141362.4 412915.9 474162.9 464235.1 493698.1 487269 110897.7 438539 245899.9 0 290115.8 258968.4 308212.5 537977.1 635265.6 462737.7 288674 213645.5 473552.6 353340.1 429225.8 481051 369306.9 393592 377158.9 349730.6 460267.3 607045.6 170041.9 361687.1 494945 367761.1 451399.5 547204.5 100588.8 572176.8 158267.5 479346.2 322572.4 520173.9 443882.4 405169.6 262728.9 373647.9 356765.1 298071.7 538355.8 317820 382371.9 289239.3 95174.1 114231 459865 548070.3 325955.8 582240.6 153089.1 233982.4 468436.6 0 338626.4 208892.1 375209.6 195912 463227.8 478254.3 464173.3 190035.9 590624 388931.4 124703 555545.7 423837.4 380423.1 432823.3 287908.5 313272.2 458106.6 274945.8 95101.7 249758.4 440447.8 335340.4 345224.2 194197.8 0 122946.2 507596.9 489060.9 413175.6 433403.7 342168.1 379211.3 423170.9 661593.8 585403.3 271443.5 362959.2 289826.6 496580.5 341511.5 398566.4 448360.7 522720.6 418464.7 221209.7 247988.7 481578.8 0 407052.5 145.9836_154.5 - - - - - 145.9836 154.5 4 146.0136_19.3 0 161409.8 97528.3 82206.2 638524.1 0 0 0 0 0 542169.5 0 0 0 0 0 0 0 0 0 0 0 0 302740.8 0 92278.3 109626.1 235185.4 0 70099.3 0 0 673936.2 0 0 707197 0 0 0 0 0 0 0 0 0 0 0 0 66725.3 65352.8 277409.1 534951.4 0 0 104098.3 296230.4 0 0 93746.4 127935.4 130791.2 640611.6 100191.3 126175 146168.6 116625 0 100087.1 186543.9 118725.1 478061.2 94659.8 0 0 1298025.1 260822.8 107630.8 113991.3 174190.2 115994.5 296009.8 145516.1 196820.7 143275.6 115975.3 393555.1 134881.4 185667.8 113471.3 114838.1 117541.4 211809 148117.3 101985.8 99830.9 115133.6 110407.4 370492.2 360548.1 649836.5 861024.8 363721.7 396994.3 80956.8 111038.4 136635.8 158140.1 123081.4 100287.4 184175.7 115976.4 173441.6 88262.7 94959 480539.1 0 181003.7 318657 93176.7 270840.8 63349.2 404508.7 89005.5 402676.2 77037.4 119546.7 0 69022.1 239979.5 88473 0 268651.6 93036.4 102879.5 0 251006 81571.8 0 43318.3 80373 104380.5 0 111552.5 136901.7 121540.3 224481.4 579304 689663 1023216.2 704935.8 132475 54101.2 0 483629.2 68729.3 0 0 444681.8 48651.1 758588.7 0 493549.2 105086 0 81542.7 42276.1 0 0 66714.8 0 0 0 0 296139.8 95469.7 89894.7 208471.5 92943.7 31539.2 0 120961.1 0 0 0 134082.5 71371.2 66666.7 68225.6 128415.6 294442.5 0 121317 317883 141129.5 63029.1 505242.5 413469.6 390533.5 732529.7 967278.4 517229.2 483205.9 144837.4 91193.2 162269.8 117429.4 140064 119618.6 70789.5 448801.5 133284.8 77536.4 161117.3 48401.6 300823.3 184037.7 49711.4 171304.7 31563.2 84601.8 165821.6 151351.3 556671.9 416651.3 172370.7 129954.1 319515 355657.8 0 138669 116069.2 119849.2 0 0 0 34496.5 0 244408.5 303354.4 20412.6 0 331590.4 30087.9 334516.6 326379.7 823635.3 119038.1 146.0136_19.3 C00380 Cytosine M+Cl Unique InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N 146.0136 19.3 4 146.0176_19.4 153613.6 273588.4 0 28199.1 0 751357.3 0 189266.8 302152.2 1523661.6 0 0 0 190377.7 605657.8 187909.5 2955532.5 2586264.8 0 2684868.2 926723.3 2499207.6 928218.3 0 193905.8 51737.1 130347.1 0 0 0 2332711.5 1887236.4 0 684451.6 0 0 0 1262831.7 2227709.6 2509924.1 1025269 991453.2 829665.6 1371034.6 2205652.3 1344040.9 2222998.3 741539.7 0 0 969819.8 3144310.9 1794851.3 1971792.1 289402.1 271197.2 559421.7 928809.1 361384.5 277882.1 302768.7 5118009.1 311051.4 267487.5 310638.9 309134.1 287519.6 288268.8 346747.7 353727.3 1763806 260251 865175.5 269167.3 2160836 1818602 298133.2 344274.1 280545 309618.2 434367.8 461026.3 581973.3 292555.2 854489.4 269979.5 553561.8 298230.6 300851.8 957339.9 306387.1 1620072.1 311402.1 897861.7 282356.9 281382.6 847816.2 1370912.8 1505567.2 4202845.1 2392405.5 1706732.7 1666954.6 177773.2 160708.1 107239.3 224456.9 549375.5 510638.2 159071.1 201813.3 126124.9 210504.2 110295.6 0 1354389.8 0 0 1849968.9 2506236.1 1605834.9 1055346.4 776396.2 1353566.4 124773.6 276886.8 158852 1047508.2 0 376276.7 101138.7 0 2165745.8 108197.6 662350.4 0 156688.5 0 448264.4 416349.2 134209.8 626495.5 553450.9 87300.4 151986.6 225055 2485952.5 2438081.2 4796732.5 565652.5 415859.2 627399.2 282952.4 0 599217.5 0 0 348816.1 2528471.9 310173.3 1323934.5 476162.6 0 1454545.1 0 90416.8 369265.3 0 0 1047093.4 480659.3 2379577.8 0 646506.8 48410 0 0 65791.1 940874.4 40498.8 0 2155619.7 4528258.6 0 424581.1 1674338.8 621970.5 0 354489.5 568134 565980.9 579394.2 253496.3 817363.1 47409.6 671981.2 686708 767447.3 4205712 5960832.1 1442183.1 1490758 873178.8 666474.2 255367 269017.5 311129.2 342148 397247.8 0 345159.2 324136.2 295714.6 364909.5 344588.6 284404.5 342699.7 886383.4 1115035.6 738157.9 260156.8 318721.7 2116647 1857885.3 313083.1 306125.5 0 314273.7 635161.5 340655.5 653773.3 263383.7 1548875.2 2806544 267947.3 237705.1 1024841.9 311489.5 0 2184798.7 476144.8 1225471.8 1907134.8 663823.4 675460.8 1269718 259226.6 146.0176_19.4 C11010;C11013;C11014 2-Fluoroaniline;o-Fluoroaniline;3-Fluoroaniline;m-Fluoroaniline;4-Fluoroaniline;p-Fluoroaniline M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 146.0176 19.4 4;4;4 146.0248_294.1 1336328 554495.8 1417182.2 555379.7 1733862.4 930426 485847.4 1521292.4 941759.6 1775076.5 769529.4 2343683.1 1299777.7 648556.5 874957.7 1761435.3 1435807.2 778961 1691137.3 1053275.4 974196.4 1336611.3 546680.1 760842.9 1232451.5 763325.6 706405.9 1254956 861508.9 1394866.4 1034468.5 1518831.6 340678.6 1258067 1467382.4 1118242.6 888471.6 1216145.8 932953.2 1585759 544697.2 1413858.4 390977.9 832486.8 2296364.2 1034985.9 919277.4 1824373.3 691021.9 786036.5 1324948.5 557955.3 1536402.6 1107448.6 879979.2 608162.4 1561571.1 1267056 1436426.3 1397847.6 567985.8 751224.3 634106.8 710139.1 1286368 606863.4 701775.6 1401832.4 1200018.8 1363214.2 809307.7 2205870.3 1310168.1 1280233 1787169.1 896891.3 972124 2115880.1 557075 760199.7 677868.4 721182.6 2238479 1201652.5 958027.6 829743 1910076.4 1122129.4 743295.6 1387073.5 857697.7 685158.4 973134.8 800561.4 760678.4 2199075.1 1358122.8 1003666.8 849650.2 939111.4 956407 1086947.7 1127377 993680.7 1739811.7 2166494.8 2020927 1607803.9 919519.5 1033936 854744.8 1960068.9 538908.2 970083.3 1006232 923997.7 1164935.1 716551 2184023.5 1819092.1 897295.3 1069048.9 1365066.8 1038505 885183.5 870712.6 547997 629776.1 1364602.1 1934314.3 917053.9 730442.5 770722.2 1066038.6 1194441.3 743534.7 1409741.8 2392523.7 919807.8 639447.8 765091.1 808487.2 754356.5 949824.6 709841.7 925595.2 734468.2 538508.8 681755.9 716039.3 699601 717917.3 554681.3 653248.7 901886.6 702012.4 655319 907450.5 706033.1 808999.3 714107 818819.2 1417320.7 1061261.4 698402.4 2021223.3 871035.3 585196 2086271.5 1449028.6 935079.5 953764.7 1238106.6 735457.8 1135223.4 1052253.3 1534185.5 946125.5 1942992.3 973290.2 755226.3 748767.5 1187593.1 1963911.1 1582572.9 1107914.7 1117843.9 1173430.3 1148408 1795387.4 1019946.7 1124352.1 1783867.1 1929543.2 2841711.9 1229668.7 885416.3 889756.4 676684.3 698863.8 287982.2 1098530.3 650061.8 1538148 951120.9 1528683 1764840.8 791413.8 671588.2 1256852.1 748153.5 1363237.5 1196780.3 724169 1352759.9 1417641.2 1807371.4 860788.5 742835 877701.3 2446597.9 1525127.5 672497.8 444340.8 1351345.6 1608833.9 540422.9 1344895.8 1401413.6 740907.2 1764460.8 1187622.4 807613.9 1876347.3 965901.6 2000284.7 701995.4 1694784.5 1254416.4 861307.7 727986.4 1241365.5 737310.1 2110547.7 1233080.1 429652.9 750237.5 146.0248_294.1 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M-H;M-H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 146.0248 294.1 3;3 146.0459_25.7 49632536.6 97714932.5 60946306.7 63510460.9 60819129.8 12164947.3 25880133.4 38141002.4 23722698.2 22086023.6 110843000.4 26404897.2 38678293.9 24545870.4 28594477.5 23341541.6 39580857.4 62746324.3 73462959.9 28722449.9 18711635.6 14756109.7 22809556.1 121178990.1 29923403 67660078 60019397.3 82704885 18974626.8 113301995.5 43242377.7 49737443.1 85064976.9 27532120.7 13390897.7 84736847.4 62872894.9 17521360.2 21636472.2 42106851.2 10354817.4 19531234 12536901.6 20198325.5 23138025.1 26508395.3 26572978.3 22487705.2 61160943 54033171.7 80810038.2 63373779.2 55710878.5 54579012.9 39052794.3 33653320.8 22671688 17951424.7 34301479.9 53921560.6 42056061.8 190094681.6 37786211.9 53211485.3 51664925.9 38247651.1 31199563.8 39869017.4 55952227.7 40125564.8 154489921.5 27973974.6 21536951 20322749.6 43530732.1 45567647.9 28212151.9 28858287.2 47366771 31757089 75103187.3 35267829.3 39759471.5 35288581.6 36136556.3 21241739.8 37182329.2 59410272.7 30214445.7 38836732.2 31634022.8 56669761.9 46603792.1 28333323.3 29035791.4 30535225 32705184.3 34913472.3 43967292.2 67003099 76903601.7 42804680.8 47624542.6 27539314.9 31749667 45403374.2 43496334.5 35265107 33243570.3 51923694 35981035.9 47630892.4 34643583 31185906.1 100626446.5 12217354.8 56974650 104077210.6 34238640.1 27087017.1 25810362.9 110504956.3 36682682 52888936.3 24472132.6 44240002 14743429.8 28827793.5 84815561.1 34477844.6 20771236.1 79946401.4 27362841.2 35739269.7 17831526.4 79710673 36002784.4 7578655.8 17329112.8 27401898.2 31508959.1 14761686.1 33904470.8 23976819.4 33312858.4 48895735.7 91604670.9 68310228 136533463.7 99822194.7 71012851.6 37503909.6 29689276.6 41599413.3 15462890.3 12317573.8 17887961.5 43276871.5 36727349.5 14848020.9 23363220.7 26668291.2 73913472.2 25975527.4 47749937 12446833.2 20399553.7 14097483.4 47633959.5 27255952.8 30411783 16642942 36216642.4 101408574.3 57393747.9 52536940.4 105702146.5 39297898.2 33131008.5 28992169.5 63932591.5 20783255 10567886.2 28548611.3 66464583.7 42595320.8 39289809.1 35162204.8 63507585.8 29426505.9 24106993.7 64845928 44861954.7 76603859.3 38679240 37523770.9 77418317.1 54373131.5 126640966.7 79316470.9 38147525.6 55694959.4 41212863 39394938.5 46080336.3 40374539 38982910.4 37632072.8 30927280.2 110887349.9 42150284.8 26434399.3 46027415.8 21886453.9 76262258 50995325.6 20180141.3 52246784.4 17418776.4 33912065.5 32159579.7 43718199.2 88105790.4 62058780.6 47655605.5 37679481 82708907.1 87653933.4 10273078 45624960.5 43891383.7 46684240.9 5211341.2 10535153.2 0 17638634.3 18729138 54409347.4 92427041.4 11628223.6 3451319.5 10412235.2 23975248.8 69399984.4 65366821.2 114693478.3 37113721.3 146.0459_25.7 C00025;C00217;C00302;C00979;C03618;C03790;C05574;C05938;C05941;C12269 L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;Glutamate;Glutaminic acid;2-Aminoglutaric acid;O-Acetyl-L-serine;O3-Acetyl-L-serine;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;N-(Carboxymethyl)-D-alanine;Strombine;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;L-4-Hydroxyglutamate semialdehyde;2-Oxo-4-hydroxy-5-aminovalerate;N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N;InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-N;NA;InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N;NA;NA;NA;InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N;NA;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 146.0459 25.7 2;2;2;2;2;2;2;2;2;2 146.0572_114.1 560916.8 577182.2 208471.4 475860.8 346157.3 480208.6 350167.8 345831.9 292304.5 514661.9 469188.5 387731.6 292088.9 338225.2 564119 361351.7 242075.5 531822.2 148319.7 331277.9 471607.8 363290.8 400999.9 364672.1 394539 409994 414748.9 229964.4 653831.7 407585.9 506342 419804.7 215137.9 479652.3 583746.4 327115.9 308651.9 465038.1 570365 397199.7 458980.2 442277.7 627903.5 602775.9 285149.2 378443.6 211063.3 347016.3 352205.1 408506.2 323296.5 372275.8 471819.5 487359.4 309394.9 500364.9 303697.8 347330.7 526166.4 405808.9 278901.5 621592.8 343456.8 397317.2 231703.1 354847.1 588114.9 448384.9 293920.4 380046.4 381804.3 199994.2 517982.8 370297.9 478149.1 448155.2 491517.6 311875.6 251184.5 540187.9 231970.3 434881.5 519339.3 215604.3 346725.9 401711.7 158964.5 360420.4 171953.2 489146.2 589261.8 262062.7 413637.3 569768.8 618458.2 508931.1 374265.4 513175.8 406073.5 448833.7 578838.5 268665.9 470635.2 551643.5 412928.8 397795.6 409501.8 438357.9 645011.4 382576.9 159699.8 329140.3 176455 319360.5 315103.7 312120.1 427995.6 512037.3 325105.6 315011.8 372076.2 378689.3 332955.5 349926 479991.3 564593 529480.8 474580.4 349169 496204.8 592624 336961.2 510286 321300.3 317392.5 391784.4 367369.5 571623.9 513995.4 260980.8 539986.3 214032.6 157967.2 320288.7 321084.9 420932.1 495185.1 489702 365381.1 404626.8 495741.6 413778.7 510345.5 429438.8 422641.6 440578.3 367492.9 461843 384736.8 595896.5 402939.7 319049.9 383906.7 282250.3 425459.1 649301.7 455112.2 311572.6 534255.6 190883.2 393104.1 304256.7 621246.3 344864.7 415630 478746.6 701801.9 404902.8 93293.8 399798.3 312206.2 492974.5 501533.2 484795.2 444301.3 517506.7 313029.6 253314.8 205456.1 269075.5 430529.6 457410.5 294544.6 389740.8 453645.7 224266.4 326428.7 314361.1 528117.3 405686.2 332317.6 322147 225249.6 170867.5 356747.4 248015.8 412497.6 233672.1 566613.2 340477.1 540931.9 360038.5 651927.7 232319.2 497302.2 244754 512776.1 651793.3 435336.7 463269.4 399545 456667.7 245866.2 344540.8 408596.3 515734.1 302571.9 270800.1 330970.7 436194.4 608391.6 461531.8 409428.4 603281.5 418373 464951 501492.2 505762 505421.2 392454.7 271096.3 325241.9 269744 329436.4 431368.4 516672.2 472194.3 146.0572_114.1 C08264 L-Albizziine;Albizziin;L-2-Amino-3-ureidopropionic acid M-H Unique NA 146.0572 114.1 3 146.0653_21.3 4343924.8 990881.3 810144.1 1080848.1 2765740.2 2462859 2361194.6 4227877 3995340.1 3640211.5 3422149.6 4931355.3 4368652.5 3441882.1 4160301.8 4028108.7 3927020 4435594.2 3066108.7 3812769.8 5391553.2 5179953.2 1860293.8 2742690.7 3415550.3 1047484.7 2045346.4 4738378.2 5730041.3 3414367.2 5189265.8 5230222.8 2748685.6 3850826.9 1830319.7 3516309.7 4060101.7 3815055.8 3768443.7 2334387.4 3133231.6 4377233.3 4285330.9 3929792.5 2578129.5 4602762.1 5584860.2 3152675.2 641962.3 1955296.4 2096732.2 1491983.7 2023964.5 1848449.1 4280732.4 4016161.6 2792520.7 3663175.3 1689357.3 4272776.3 5607483.4 3230020.8 5461859.7 2897168 6319623.7 5151709.8 5513735.9 1943578.1 4200624.9 4390452.2 3129852 3419038.9 3494429.3 5904327.4 2232101.4 2738196.6 2463245.2 4230451.7 4831523.8 4730819.5 1655456.3 3422991.5 3822823.4 1820200 3328302 5319283.8 2896038 2885326 3541004.8 4534346.7 3465970.8 1776666.5 3390947.4 5221479.9 2125307.2 2988790.6 4509828.8 1305622.8 2854402.3 1532487.1 2535629 1943353.9 1846639.6 3225895.9 4399335.9 2531993.7 2467644.4 3021350.6 4111432.7 6043143.2 3818266.3 3253034.2 6597228.7 6162385.6 3836460.9 2662676.3 2547832.8 3487841.8 2071076.5 6002497.9 3035948.1 2327758.8 4208323.8 3842222.9 3287991.6 3553051.1 2839405.7 2629241.6 2319078.7 4380614.7 3405547.1 2287474.7 4973311.9 3410691.7 2107740.5 2498818.2 3626948.6 975646.5 3656952.8 2508581.9 4093199.2 2625565.1 4388966.3 2304642.9 5013894.1 4081891.7 4313450.4 2450557.8 3761362.6 1217632.3 4449183.6 2070938 4450968.2 1000371.6 2581640.9 2979277.5 2496171.8 1837298.7 2321212.6 3654730.4 3398381.5 3980812.3 2476620.3 1578120.5 2458018.5 2365630.2 3390107 2063951.1 3198263.7 3444593.5 3746088.1 2825185.1 2159228.9 2931556.2 2515396.5 2905664.9 4382888 5303978.2 4384648.7 7519037.1 4397548.4 3956387.7 4022787.7 4922980.2 3599059.6 3300891.7 2259404.9 2675614.7 4382647.9 3633026.4 3709239.9 2984456 6589885.9 3270118.7 5620392.1 3397414.2 2527456.3 2515855.1 5096905.2 1438535.4 2388722 3468207.2 5038127.3 5240871.8 2915229.3 5071640.5 4842189.4 4720830.1 5064786.6 1081392 4319482.2 4010273 4951455.1 4717657.7 3020818.1 5000885.8 5033845 2906145.5 4167815.2 5535868 4400844.9 5594593.2 2171233.8 2918576.3 2918749.6 4495525.5 1994850.8 2354437.4 2963164 3496363.4 3973103.3 4225861.9 3184241.3 3227725.3 1013417.2 4246328 2528656.3 2109456.7 3409819.9 3133076.4 2217947 2985919.8 2214714.7 678781.7 1656097.6 1911102.1 2532511.4 146.0653_21.3 C00064;C00303;C00819;C05100;C16673 L-Glutamine;L-2-Aminoglutaramic acid;Glutamine;2-Aminoglutaramic acid;D-Glutamine;D-2-Aminoglutaramic acid;3-Ureidoisobutyrate;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N;NA;InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N;InChIKey=PHENTZNALBMCQD-UHFFFAOYSA-N;NA 146.0653 21.3 2;2;2;2;2 146.0782_19.3 0 171463.1 65495 84913 643662.2 0 0 0 0 0 36126.7 0 0 0 0 0 0 739573.9 981494.6 0 0 0 0 368820.3 0 97857 109563.2 45047.6 0 62302.8 0 265369.7 34767.9 0 0 29585.1 53154.7 0 0 0 0 0 0 0 0 0 0 0 59383.5 61691.8 309231.4 496283.3 0 0 524146.2 207671.3 0 0 103443.7 109360.9 108572.7 514123.5 164115.9 97135.8 117970.4 95223.7 0 217956.2 150380.2 101805.6 372334.4 64216.7 0 0 1699520.7 315354.2 83789.5 88044 138763.7 94500.2 221146.7 124211.1 152040.9 107446.9 89203.4 70545.2 98017.7 154061.2 85380.8 86412.1 96359.4 148084.1 112891.1 82213.1 81000 87596.8 91579.3 286979.9 304896.6 481611.4 949588.6 401260 423627.8 45005.4 65087.8 112985.9 142980.1 84644.3 56141.2 194569.5 67470.6 128283.3 51373.9 45434.2 519490 0 151465.4 334488.8 50219.5 19269.2 24136.3 441851.7 43256.3 441934 32369.9 90439.5 74189.7 25990.7 244798.2 48660.1 0 255969.6 57705.7 70041.2 0 208851.7 49456 0 0 50779.8 86570.5 0 66851.6 0 87437.7 234808.3 541668.3 704591.1 1053336 604214.5 215990.1 24729.4 0 20303.8 0 0 0 0 0 0 0 541198.9 83758.3 0 54190.5 0 0 0 76615.5 0 0 0 6278.1 324103 75077.8 62178.8 232293 68781.9 0 0 113091 0 0 0 112266.9 0 0 27104.2 135966.8 288410.1 0 111065.3 45859.9 142524.3 0 22672 506623.4 564909.2 866393.4 953948.7 493062.3 495567.4 107535.7 72091 112218.4 88533.8 106855.8 95051 17882.2 379629.9 77596.2 10882.9 129196.9 1407.4 269296.5 146301.8 0 127016.1 0 54569 35561.8 133615.6 416253.2 446051.7 143875.9 0 257664.4 337120.7 0 106168.1 69468.3 94318.5 0 0 0 0 0 185961.3 257736.3 795306.6 0 0 0 305773.5 288803.9 872675 73543.9 146.0782_19.3 C06528;C09149;C11379;C11635;C16735 Cinchonine;(9S)-Cinchonan-9-ol;Eburnamonine;Vinburnine;Cinchonidine;(8alpha9R)-Cinchonan-9-ol;10-Deoxysarpagine;Sarpagan-17-ol;Corynantheal M-2H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;InChIKey=KMPWYEUPVWOPIM-UHFFFAOYNA-N;NA;NA 146.0782 19.3 4;4;4;4;4 146.0953_29 18689191.7 2143416.3 3305720.5 3374645.2 5727534.9 6013426.1 3095123.8 3152977.7 2820732.5 4022140.2 4357011.5 6003070.4 6194010.7 3276938.3 2698888.5 3123169.8 6055823.3 4314361.2 2619403.9 4834515.8 3668498.1 4591326 3626909.2 5560369.8 3832265.2 3873220 2292453.4 3556468 5268224.1 4100323.9 4289710.4 4410779.2 1892805.5 3610152.4 2119579.6 4428370.1 2217666.9 3833418.3 2464277.1 4099788 4446109.1 2529245.6 2554540.4 6355629.4 4793961 5768442.9 8801436 5718506 2586437.6 2158052.4 5550460.9 5063238.2 3677474.9 4948706.4 6204395.4 4332824.5 5883690.5 5941435 7374229.1 4148805.7 7100186 4648788.3 6349478.4 4263692.8 11070288.9 4259090 4503553.4 6424454.9 7959889.7 4447021.2 4362192.4 2604083.9 7118592 3344977.2 5597573.6 2638731.5 4332928.2 11451916 4468155.7 3044582 5723187 4055529.2 3615630.1 2502043.1 7286437.4 2320093.6 2504366.4 2794967.3 2019230.9 1545781 1667486 1832961.5 1590562 1410096.7 6959082.9 1824704 2428938.6 595630.5 666364.7 614957.8 2997607.6 2637208.4 1891456.3 5605118.5 9569488 8193933.5 5771140.9 5399789.9 8219493.6 3641878.5 4945712.3 5378199.3 4380379.4 2933274.4 6890767.2 8706754.7 4207241.6 4131972 2385461.4 3197540.8 2997963 5897126.6 2569680.5 1225709.6 2526514.1 4381160.5 2282437.2 3969971.6 2406408.6 5241932.4 2122124.8 1712693.6 3212829.1 1837452.3 4409295.2 2808529.9 4665868.7 2332972.6 2837359.4 7132573.1 4129922.5 4755535.1 4089166.5 2630993.1 3910577.8 2311496.8 5377553.3 4137547.5 1784229.3 3576670.5 1883573.6 354631.8 3071876 1298509.9 2138870.5 699226.5 4793906.3 3348760.3 2551638.8 4780906 5601741.9 2544684.4 4776916.1 5728333.3 2674553.4 3120500.1 2851639.3 6825296.1 3293092.8 5052434 4362322.6 3647388.3 4589124.3 2310640 6193013.9 5725298.6 5553987.1 5401005 1529386 7297706.7 7396451.1 3888533.5 4350290.3 7277877.2 4672461.5 3314202.7 6684712.2 4651728.9 4579852.1 6072263.3 3522923.2 9308203.2 2658166 5661069.6 3520124.7 5333006.4 1542437.6 547384.4 1277248.3 4742802.1 4572171 1756798.4 7770981 3250128.6 7965396.4 3370770.6 3240735 4036161.9 6443436 3972788.2 2191987.9 3517032.9 5279717.8 6001732.7 6059276.5 3620944 1740480.6 2659315.8 6649882 2853178.8 3055875.1 4507185.5 1347743.4 1858819.3 3243311 2854160.7 5849162.5 6894471 5709678 5929666.2 3700237.1 7938522.1 3424475.2 6680226.2 0 1248781.2 4419203.9 2523300.4 4928724.9 5136449.6 4273104.1 1541310.3 5509449.7 759379.4 3474724.2 2168528 6166506.8 146.0953_29 C10138 gamma-Coniceine M+Na-2H Unique NA 146.0953 29 4 146.3375_230.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2247751.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558731.3 0 0 0 0 0 0 0 0 0 438050.6 0 0 455717.1 461074.1 0 0 0 0 0 0 1816634.8 466873.4 427607.1 0 516863.4 2060442.2 0 399135.9 0 0 1576569.6 1278887.5 1239611.1 437564.4 457907.5 741842.4 946667.8 1067134.4 0 0 733422.3 685009.5 859021.9 800508.5 798964.5 718127.4 733449.9 659965.2 784370.9 0 799468.1 744820.4 0 742769.1 701937.7 790825.4 755905.2 0 717106.1 860996.7 880036.3 1892352.8 0 803069.9 726732.5 704674.8 698347.2 697361.7 724912.5 846136.7 737665.8 754118.5 810701.6 0 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33932847.7 90654680.1 133258373.7 78856027.8 46844962.9 59963217.4 67973394.6 59596507.1 100280268.7 102224043.1 331332110.5 310275580 103448619.6 101574014.2 56502777.2 78294338 86550003.8 88741682.5 116291552.1 76264631.9 80496361.4 77232067.6 84342447.2 93716625.2 75454646.3 77573132.6 61593468 69638272.4 56315358.2 89263630.9 54521650 77848447.6 61465646.9 82750391.2 108105899 81437624.9 117606954.5 77920367.7 79385622.9 66249202.1 69766237.9 65987686.4 71667612.4 83241639.7 84584713.7 72989591.6 64231257.4 74875794.2 30209658.4 69782830.7 63463679.2 95371170 70777010.2 92349390.9 73538645.8 122943411.1 162772203.5 163366267.9 178078123.2 444438779.9 320380459.2 124565216.8 60080730.6 141367301.6 39888012.1 66723990.1 75108690.2 50892408 73388529 94178638.9 64295159.9 41649665.9 150064425.2 51138774.1 62756992.3 79982689 46085202.1 63401394.5 57628539.7 53919155.7 65923679.4 60081181.8 66195834.1 40984961.3 148272331.5 79295292.9 72817343.9 74262501.2 93022145.8 70666610.1 74790294.8 72995840.5 48455792.6 67104541.4 80259163.3 104631514.5 99336275.7 59069303.3 171513456.6 69250943.2 84426426 115956921.1 83696660 144494012.7 143835783.9 73503668.9 45849177.3 179771244.8 118587826.3 378662610.1 377508052 111561809.6 106973445.5 70894426.8 102657545.4 37941170 66777450.8 83090797.5 63999775.3 63898964.6 67253293.9 105470639.5 87911959.2 52137456.8 98782056.6 63389182.5 61337529.3 83190504.2 64675497.6 38908411.6 45972195.4 117974050.9 109525091.9 127163892.7 121031777.2 131208285.4 120337545.5 80750813.8 93226807.8 43572945.1 165730202.1 86379000.3 149379438.7 34438174.6 40636319.2 12339602.9 58916932.5 72759926 94116280.2 83836468.5 53556153 61853610.5 69271541.2 113650358.8 95842037.3 90622973.3 338669941.5 114312416.2 146.9831_24.6 C06451 2-Hydroxyethylphosphonate;(2-Hydroxyethyl)-phosphonic acid M+Na-2H Unique NA 146.9831 24.6 2 147.0049_185.4 2462985.3 2010164.4 1569556.6 1345451 1480708.1 1479663.7 1513525.6 1490536 1564461.5 1381736.1 1372441 1598331.2 1661429.9 1662222.4 1629239.2 1543537.4 1631124.6 1549222.6 1435547.5 1558725 1651427.6 1593426.9 1703418.5 1514719.2 1642899.9 1432159.4 1575181.7 1543993.8 1532895.7 1342630.7 1666932.9 1625176.8 1361014.5 1611265.3 1710735.2 1535761.5 1450868.7 1712897.7 1645062.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918040.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3490342.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809576.7 425107.9 0 0 2768948.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1411940.2 808422.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076387.3 0 0 0 0 704022.2 0 1172610.6 3982983.3 0 0 1268913.4 0 883422.1 0 0 2424526.7 0 0 0 0 4002257.1 0 0 1277639.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190175.2 0 0 0 0 0 0 0 0 0 0 0 0 147.0049_185.4 - - - - - 147.0049 185.4 4 147.0089_78.5 0 868761.4 3152767 3045715.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4051540.4 3771039.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3480908.5 3497025.3 1112836.1 921657 3637224.6 3680703.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3512310.4 3957129.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3500982.5 3184832.5 813677.5 982547.5 3600202.3 3531206.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3511350.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4408678.5 4137167.2 1187473.8 968999.1 3242717.3 3252049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3493257.3 3279897.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4491695.6 4157995.5 896171.3 870997.4 3617469.3 3393639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3540704.2 3660619.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3683040.4 3587969.7 901672.9 0 147.0089_78.5 - - - - - 147.0089 78.5 4 147.03_159.2 2505156.6 2395062.6 2011831.9 1844205.3 0 0 0 0 0 0 978793.8 0 0 0 0 0 0 0 1297088.4 0 0 0 0 0 0 2224943.4 2091983.2 147526.8 0 760321.1 1537698.2 0 1064007.3 0 0 0 1902244.6 0 1808054.4 1930569.9 1872174.8 2197299.4 1706205.3 2480521.8 1466276.2 0 0 1712009.8 2174870.7 911821.6 1645714.6 1924319.3 2404739.8 2411763.8 0 0 2316719.8 1216246.8 0 0 0 2084040.6 0 818318.8 820769.3 1097281.9 672609.8 1286091 0 1010083.8 1870636.2 1359620.4 1037205.5 591814.4 2656240 2579957.5 1557979.4 1139283.4 1970906.1 1944117.4 0 1243810.5 1861402.2 1490712.3 940335.4 727545.3 2499659.4 2045390.4 2344156.2 1811137.9 0 2090553.6 1740540 1670782.3 1298819.8 2040213.5 1909228.7 2689432.7 1336722.8 2171295.5 2671629.4 1593597.1 917102 2113679.9 1431146.7 1556030.2 2140851.6 53541.7 1696449.6 1727997.1 978950.9 2009562.7 1807707 1499400.9 0 1575379.2 3132097.1 2326310.7 2360277.2 1078489.7 2002102.5 1397235 1790793.2 1674439.5 1816346 2181596.3 1428844.8 2382498.7 2396760.4 1759641.5 1553808.3 1401028 1575585.1 2324386.1 2339327.9 1855178.2 497742.9 1041574.7 2344519.5 1015358.2 2393198.3 1006777.4 1772765.1 1467408.6 1626887.3 951688.4 1512014.6 2104669.9 1554798.6 1212040 1440046 1706739 1541000.8 1814179.9 1765785.6 2159475.6 2003490.7 1816304.8 1858602.5 2311326.3 1610993.9 2439168 2342913.2 1556986.4 1888516.7 438159 1916905.1 1608806.1 850360.3 2088230.7 1621514 1188365.6 1612825.4 732357.6 1424511.2 2788683.2 2817805.2 1302335.6 1320215.9 1233931.3 2352925.5 1980366.2 2668157.8 2165561.1 1571844.4 2046561.7 748226.5 1860517.2 2238546.4 908539 2234954.5 2347778.3 1909674 2370900.4 1206082.9 1639631.5 578378.9 549101.5 1209410 1130914.8 1202934.3 1927100.9 1575912.3 1479534 1196786.4 1424931.1 701453.4 1927675.6 1832023 2091112.1 1051243.8 2149459.8 1987834.9 1617971.6 1094546 1220083.3 1041249.4 2073829.2 3086216 1737434.2 2578431.7 2520269.1 2128285.8 1357330.1 1475005.2 2362493.4 2052571.9 2651761.1 2533494.8 575842.7 1802150.4 1560602.1 1768286.9 1410367 1736617.7 1006106.7 2534011.6 1496372.6 2532708.8 1644705.5 1273182.8 689162.1 1231102.9 2023281.8 1154093 1289285.4 2606987.7 147.03_159.2 C00652;C00684;C00815;C01087;C01114;C02266;C02612;C02614;C02630;C02753;C02994;C03196;C03826;C05405;C06029;C06031;C06032 D-Arabinono-14-lactone;2-Dehydro-3-deoxy-L-arabinonate;2-Dehydro-3-deoxy-L-pentonate;Citramalate;Citramalic acid;alpha-Hydroxypyrotartaric acid;2-Methylmalic acid;(R)-2-Hydroxyglutarate;(R)-Hydroxyglutarate;L-Arabinono-14-lactone;L-Arabonolactone;D-Xylonolactone;D-Xylono-15-lactone;(R)-2-Methylmalate;(R)-2-Methylmalic acid;(R)-Citramalate;(R)-Citramalic acid;(R)-alpha-Hydroxypyrotartaric acid;D-Citramalate;D-Citramalic acid;D-alpha-Hydroxypyrotartaric acid;(2R)-2-Hydroxy-2-methylbutanedioate;(S)-2-Methylmalate;(S)-2-Methylmalic acid;(S)-Citramalate;(S)-Citramalic acid;(S)-alpha-Hydroxypyrotartaric acid;L-Citramalate;L-Citramalic acid;L-alpha-Hydroxypyrotartaric acid;(2S)-2-Hydroxy-2-methylbutanedioate;(S)-2-Hydroxy-2-methylsuccinic acid;2-Hydroxyglutarate;alpha-Hydroxyglutarate;D-Xylono-14-lactone;L-Xylono-14-lactone;(S)-2-Hydroxyglutarate;2-Dehydro-3-deoxy-D-xylonate;2-Dehydro-3-deoxy-D-arabinonate;2-Dehydro-3-deoxy-D-pentonate;(4S)-45-Dihydroxy-2-oxopentanoate;L-Arabinono-15-lactone;L-threo-3-Methylmalate;D-threo-3-Methylmalate;D-erythro-3-Methylmalate;(2R3S)-3-Methylmalate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N;InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N;NA;InChIKey=XXBSUZSONOQQGK-FLRLBIABSA-N;NA;NA;InChIKey=HWXBTNAVRSUOJR-UHFFFAOYSA-N;NA;NA;InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N;NA;NA;NA;NA;NA 147.03 159.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 147.0395_134.7 0 0 0 0 157870.7 195332.3 816161.8 0 249399.4 237058.1 383385.7 284629.9 175637.1 246139.7 192366 184748.5 203217.4 209906.4 133536.1 236359.5 183464.5 210055.2 216339.5 220686.2 162010.4 288956.7 247605.9 252590.1 202592.5 258982.1 200589.7 278370.8 233205.2 276885.1 199978.4 229364.6 234592.1 228848 191159 252469.2 294716.6 220321.2 281832.6 346052.3 269088.8 225417.5 261581.9 279064.2 267308.2 261964.5 254882.7 0 275924.5 114368.8 166779.4 128983.2 236118.2 289654.1 112499.6 211169.5 161765.6 245366.5 93226.1 308768.4 342637.8 246064.2 236308.2 100319.1 402988.9 140112.1 170540.9 236845 319343.8 384491.5 339399.4 341477.8 109208.4 247577.4 244507.6 350307.5 241053.5 169639.4 358851.4 262781.5 232947.5 164955.6 287745.6 167439.2 266236.4 216864.4 260616.3 408299.1 265539.5 168951.6 309054.9 437988.8 484048.2 233335.4 264887.5 370431.2 323529.8 232897.3 251940.9 167701.1 477721.2 206618.1 184756.6 321198.3 389745 341158.8 186262.4 180404 185399.8 215032.2 226769.5 365632.8 404738.8 307589.4 208053.7 318612.6 136527.7 218648.7 362335.6 195022.6 193546 179163.5 171476.3 263096.6 182492.5 466640.6 169398.9 156880.7 138817 187241.8 178640.3 286458.6 159363.7 175452 268012.3 388797 340141.4 168023.1 440159 184363.6 317460.3 110223.9 349209.5 212828.7 342484 187262.5 211770.9 157361.3 218047 272313.8 217409.2 317524.4 230228.7 98225.2 158760.5 210444.5 283489 352818.4 375096.1 288185.6 511653.2 273229.5 236605 197711.5 137756.1 354500.7 139556.8 156549.5 149620.4 254600.9 308482.5 153715.1 375992.4 432810.6 231269.8 282322.9 409554.1 297457.1 179593.5 265382.1 234503.4 435294.5 325466.3 326205.9 137790.5 203294.2 208983.5 391444 163515.6 137688.7 181229 148213.5 218861 370591.7 365288.4 158906.8 239374.6 252304.9 196939.9 341686 163444.8 204321.9 207960.7 265183.8 457339 295393.9 184416.7 210149.3 222960.2 173259.2 141067.4 106553.7 211340.7 345084.4 116912.4 161971.7 320363.7 256495.5 251167.6 340277.1 181449.5 374813.7 196634.2 297298.9 275252.1 278531.4 328797.3 249773.4 130214.2 438044.5 42228.8 214033.4 452643.3 430995.7 317688.7 262293.6 329986.1 159152.1 190302 319232 253101.9 341367.5 363882 147.0395_134.7 C08737;C12331 Melamine;246-Triamino-135-triazine;23910-Tetrahydroxyberberine M+Na-2H;M-2H Multiple InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N;NA 147.0395 134.7 4;4 147.0452_41.8 1448871.7 3512063.6 0 1882585.9 3776008.4 2173743.4 1499422.4 3472041.3 3005968.7 151249.5 565559.8 1901015.6 330903.6 1102446.7 1653537.2 2242351.8 1041336.2 3162034 289508.2 1678075.6 333268.4 3741227.9 1803018.6 1655713.1 1160074.1 1627562.2 2693870 228130.7 2870851.7 4819399.6 2532648.5 1748075.8 2818522.8 6171087.5 1340167.1 669285.7 1630814.4 1227098.3 5371125.6 2744483.2 1158382.1 3161914.8 2029961.5 320822.3 4054242.5 1324960.7 436505.2 1556655.8 2306116.3 1474675.8 1734926.6 6095074.9 2742346.8 5959367.8 433051.6 943979.5 1187765.7 4647097.4 432816.7 1599193.8 3061480.5 1545211.1 1921949.7 502329.3 2065927.3 2224615.4 3374439 2089333.5 489505.9 1919567.8 2389353.1 2290726.8 2155046.9 781920.8 2122850.7 1797406.4 1039661.1 1956258.3 2457039.9 865594.2 976634.7 684668.2 1182377.7 881015.2 3231505.6 2038055.3 3432767.6 824469.4 2589599.6 271197.5 2122762.8 860546.9 1737519.1 572934.6 1212655 2740513 3089354.2 1915167.6 1675954.4 4695961.9 5106876.7 827512.2 1864744.7 3584220.9 2899593.8 792416.7 1779622.2 1738751 747400.5 1966034.3 628566.8 1990443.3 2902084.5 2122628.5 2246933.6 1052324.7 2933312.3 2726743.4 2297296.1 1294013.7 3549707.4 2385590.8 2363849.7 1546577.5 2572416.5 783562.1 1297599.8 1674183.4 560647.9 1713903.5 460978.7 961485.7 2395613.3 2895495.1 3574662.8 419006.2 2264609.7 1187279 1088228 338283 652504.9 486206.2 2247084.7 4535311.6 3223114.8 2843628.8 1395390.2 7170603.9 2096629.6 2013641.4 1787670 3332206 3035940 1196947.9 1002294.7 1800511.1 2245398.4 2817666.4 1812048.2 936433.1 3221634.3 2427474.8 486240.7 654329.8 1013808.1 865528 1549804.7 5541200.8 2321904.2 2496108.6 959940.6 1029870 2426823.4 209463.8 1042377.2 3304689 1572361.8 1928666.3 1629991.1 555498.7 6734852.2 569138.5 750799 2273271.9 3641137.9 2476180.8 1717930.5 1164741.6 1252408.4 435644.9 2179616.2 2291846 2636046.3 3929997.6 4385865.2 832351.3 2238605 448207.4 2130413 2887097 698056.8 2120900.6 1162955.3 4802681.5 1789507.9 1962309.5 1105967.8 2163759.7 1362910.5 3201402.5 1478038.3 2452158.6 2810994.4 3322758.7 4675597.7 876353.8 2566973.1 515963.7 1084872.7 3635140.2 2090157.1 1221523.2 779362.3 133510.9 2804580.4 2048049.4 2110208 918242.7 314544.1 1941227.9 91984.2 0 1057402.4 234852 1738125.9 1393606.3 3175800.4 3434038.3 3135126.9 3449668.9 2552746.1 3142097.4 1699046.5 302391.7 5866684.7 533744.1 794159.9 147.0452_41.8 C00423;C02274;C05608;C07720;C07728;C10438;C17268 trans-Cinnamate;trans-Cinnamic acid;(E)-Cinnamate;(2E)-3-Phenylprop-2-enoate;Dihydrocoumarin;34-Dihydrocoumarin;4-Hydroxycinnamyl aldehyde;p-Coumaraldehyde;3-Hydroxy-1-indanone;3-Isochromanone;14-Dihydro-3H-2-benzopyran-3-one;Cinnamic acid;Benzeneacrylic acid;Pyruvophenone;1-Phenyl-12-propanedione M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N;InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYSA-N;InChIKey=CJXMVKYNVIGQBS-OWOJBTEDSA-N;NA;NA;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N 147.0452 41.8 3;3;3;3;3;3;3 147.0493_20.7 0 5189187.6 1343994.1 377103.6 2896421.7 2137409.7 1417861.1 304648.7 771520.7 1175839.4 5184405.2 304462.7 0 776864.8 2615848.5 1526493.9 198370.6 2822397.9 2299564 0 763610.7 469381.7 890553.5 5837863.2 0 435498.6 664396.1 4012716.6 0 5912164 0 1180001.8 4117159.2 438823 0 3710957.8 1671293.2 0 0 0 0 0 352251.9 55111 0 0 0 0 2375086.2 2667701.5 5889521.2 2907124 1642816.2 1549886.5 647386.5 541904.4 442362.9 381977.6 522560.6 682855.3 701572.4 10382067 581051.6 1452161.9 743976.5 636217.2 527990.9 665638.6 1964838.2 696334.9 9422802.6 462672.6 387979.7 418897.5 1699727.3 1823101.7 602113.7 652358.2 849435.7 615091.7 4420151.2 751789.4 949703.8 689102.5 594411.6 458440.8 645477.7 970017 576737 588221.7 642758.8 1009285.9 756850 518063.4 553242.3 570797 674633.3 1613003.2 1722547.3 3431629.4 4064461 1811703 1720207 320796.8 471997.4 455948.5 673706.4 424408.7 388177 717652.1 420498.4 508823.9 277757.2 287808.2 7458152.1 51986.2 3127374.5 5604896 305753.9 157813.1 179010.1 6352029.8 265592.2 1753562 260561.6 507509.2 426512.6 230691 4960928.4 346155.7 106892.6 4063798.4 287185.2 353272.7 58592.3 3525191.2 309524.6 109512.4 102982.4 261954.7 355346 20076.2 273030.5 145784.7 402866.3 868552.9 2512676.9 3043259.5 5339960.3 4397259.4 1970653.1 828311.2 518945.5 657844.7 531073.9 336884.5 270901.5 726446.2 461537.4 383444.2 408727.1 437807 3327531.9 329022.4 751272.9 761163 354585.2 302515.3 848348.1 658742 533154.7 291438.6 646650 3146896.6 983833.1 916053 7091408.1 902088.4 851891.7 704008.5 1098481.1 367422.1 283078.9 548838 1320311.5 695822 773636 701637.7 1473691.1 739278.7 460465 1265305.6 1191206.5 1693411.3 937187.4 732492.9 4062481.5 2954151.1 8938809.4 8733922.5 3128067.7 3459810.7 926272.6 524208.3 922826 611793 869580 712204.9 566212.9 5273058.9 880905.8 455225.7 1108454.6 271501.2 1926930.1 1227596.3 186790.7 922752.8 13964.8 697526.9 528223.2 828383.3 3947941.7 3794782.9 984732.7 1066365.6 1831700.1 2138114.8 0 977610.4 922430 653976.2 0 0 0 112376.1 24249.5 1149820.6 1646848.4 48651.5 0 0 190388.4 1936880.9 2054112.7 5095080.4 663557.9 147.0493_20.7 C00025;C00217;C00302;C00979;C03618;C03790;C05574;C05938;C05941;C12269 L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;Glutamate;Glutaminic acid;2-Aminoglutaric acid;O-Acetyl-L-serine;O3-Acetyl-L-serine;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;N-(Carboxymethyl)-D-alanine;Strombine;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;L-4-Hydroxyglutamate semialdehyde;2-Oxo-4-hydroxy-5-aminovalerate;N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N;InChIKey=WHUUTDBJXJRKMK-GSVOUGTGSA-N;NA;InChIKey=VZXPDPZARILFQX-BYPYZUCNSA-N;NA;NA;NA;InChIKey=XCXUZPXOFFRGGP-DMTCNVIQSA-N;NA;InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N 147.0493 20.7 2;2;2;2;2;2;2;2;2;2 147.0663_176.9 1618071.5 1397619.1 451270.2 962358.9 1009785.5 609912.4 790773.1 502601.4 853013.9 391992.4 1229048.9 1002705.1 848492.6 1007774.9 720442.2 1217028.7 630029.2 894968.1 892386.5 1487576.5 454659.2 858910.9 1006770.8 914985.4 761038 1101103.1 1263562.4 719523 806394.4 881748.2 803584.3 848990 1079008.1 543389.6 1352640.9 1123706.2 1107558.9 440817.6 547809.6 816336 1080398.4 1044460.4 249207.4 1169306.1 359415.8 441306.1 1276483.9 1138046.1 1414001 1323009.5 1170086.9 945773.3 939970.7 668550.9 376566.7 1313751.4 986872.7 908895.6 1192963.4 291854.8 871769.1 1354880 777023.8 1200123.8 824428.8 547266.8 898972.3 1089095.2 935012.1 961202.3 1099135.1 1076106.5 561201.7 962698.1 1164971.7 825977.7 1015070.3 418840.1 232548.3 969355.1 503993.3 574982.1 1527129.8 827198.7 790051.5 288737.2 517684.3 523439.9 744952.6 1277653.5 905844.7 760457 1128951.3 1153178.6 1014270.7 975229.9 903400.3 1820584.2 1077704.5 1478515.8 1067384.1 1305566.3 834434.7 528741.3 1049939.4 601234.7 1031949.7 1071044.2 1077154.2 1057329.9 1035131.1 1065565.5 1108400.3 482797.4 1036929.2 369425.5 970630.3 797116.1 325930.4 611760.5 787535.5 880257.2 623368.6 1067935.3 901804.9 922279.4 1147993.6 855055.9 1196790 1173591.9 731200 1196226 577955.4 1047127.8 849490.6 468224 629164.4 1386209.8 265647.2 1087246.3 274819.1 788416.4 1010985.8 894114.8 891886.8 992301.3 1231949.9 1186998.2 819819.7 995800.5 988887.1 1007669.6 1226995 1186017.3 1690702.5 1002848.6 786365.3 637974.2 802647.2 1246440 765847.9 0 1182471.2 870840.8 1056435.2 1381061.9 582860.7 1259176.4 41856.3 666480.1 779167.1 1127220.6 1197232.6 1086912.8 606428.2 578087.8 918735.5 741159.3 1114127.4 997851.1 675880.9 995799.2 1134235.4 596026.9 793794.8 1292445 1201879.3 1207428.6 632056.7 1094633.9 1214902.2 817875.7 1112962.2 1173150.4 850301.5 340954.6 501278.6 1547508.1 512105.4 840328.1 394795.8 735245.1 878856.2 1160683.3 1269870.7 1134249.4 475808.6 1323597.9 599613.9 834319.4 1170225.2 324482 936285.2 1061726.6 818725.5 564523.7 1145854.3 962556.1 1038033.3 775318.2 881875.5 802163.7 958248 1257738.1 1261080.1 952841.2 1380829 599321.5 1500684.9 940164.9 386284.9 1136454.6 1346594.8 1067275.2 1994876.9 913025.8 810585.4 79588.2 854814.4 1291253 699068.1 964252.3 748598 863182.6 1086760.4 841348.6 399451.2 147.0663_176.9 C00418;C00522;C02104;C03348;C04104;C06007;C06471 (R)-Mevalonate;Mevalonic acid;35-Dihydroxy-3-methylvaleric acid;(R)-Pantoate;Pantoate;Pantoic acid;(S)-Mevalonate;(S)-Mevalonic acid;(S)-35-Dihydroxy-3-methylvaleric acid;36-Dideoxy-L-galactose;Colitose;36-Dideoxy-L-xylo-hexose;23-Dihydroxy-3-methylpentanoate;23-Dihydroxy-3-methylvalerate;(R)-23-Dihydroxy-3-methylpentanoate;(R)-23-Dihydroxy-3-methylvalerate;(2R3R)-23-Dihydroxy-3-methylpentanoate;Abequose;36-Deoxy-D-galactose;36-Deoxy-D-xylo-hexose;3-Deoxy-D-fucose M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-N;NA 147.0663 176.9 3;3;3;3;3;3;3 147.118_79.5 551299.8 749052.9 100325.6 145363.7 666285.5 1333555.4 1153131.9 925774.9 2130433.4 2257250.6 1256943.4 1609074.1 760096.7 700816.1 1037906.5 763146.8 543689.7 973811.2 1160162.8 1434353.6 1272652.4 1436822.2 1051715.9 959644.2 925396.8 903159.7 1060890.5 913250.5 1506042.7 1304917.6 654954.1 1068701.2 2384284.8 971399.3 1657499.9 1973899.2 1103648.5 903500.3 952114.8 1095563.6 1782147.9 1801743.9 1300935.2 1218862.8 2326992.7 1664860.3 891497 784730 1080343.7 662725.5 772402.3 504028 697980.2 612360.1 962310.1 377249.2 1004893.2 1073512.4 1488920.5 1195529.1 770911.7 1027649.8 306404.4 950158.1 747266.4 2279351.1 1114139.6 1420671.5 1590152.6 2535542.6 811807.2 1734570.1 1525557.6 1471342.5 651938.5 734687.4 1506726.1 1532058.3 915287.7 1252799.6 1778062.7 1121454.8 1955020.1 655016.8 1605640.9 970652.7 1519383 1554111.8 1399069.2 1916151.4 1331972.1 1647486.4 1111166.2 1215782.9 740717.6 908588 1105108.8 258627 323493.1 675598.2 600391.3 408447.6 448579.1 1056267.5 1230286 1086206.3 2034683.6 633196.1 1587673.7 1469208.7 1449983.9 814330.3 1732918.6 414823.8 1862668.3 970667.9 1463766.9 1687325.5 655039 1991020.2 450394 2113501.1 957926.4 856817.3 1273225.4 1308400.5 770388 744063.1 1404300.3 1201674.8 433515.1 1846224 1962452.8 969353.3 476132.8 1662340.6 1598772.9 0 1866949.5 1398524.3 1250349 1149013.4 408873.6 1180383.1 1578335.2 1426924.1 854398.3 784068.2 691805.4 926875.5 1208355.2 1088567.5 912355.9 661745.6 3680762.6 924681.9 805112.4 1069182 1024100.3 743305.3 1130973 1410946.8 941818.5 1478899.5 1252851.4 2359106.2 2353802 1468312.2 691888.7 768403 1257856.5 762657.1 1001761.3 1523794.8 1535460.3 793187.2 994742 766066.5 1177598.6 1072160.1 774834.8 1174465.3 1326545.6 729903 1247936 902201.2 1308357.6 881208 942282.5 968259.8 1112662.9 878046.7 1202776.9 1491343.9 1209377.7 939197.1 711453.4 1027114.1 816594.7 914197.8 554910.3 735930.7 1056410.4 1049439.1 2125066.1 1131813.9 1744473.3 1123896.7 1951459.5 739846 1448603.2 1493593.4 1925858.4 1066966.4 1436672.5 1597264.1 2360337.1 1320714.8 496624.5 2389904.8 1337710 1798553.6 685512.1 408717.8 875243.6 1009347.3 1198380.2 1345771.5 553213.2 608120.4 1386273.2 609062.1 533918.8 617254.7 0 1598266.5 1311774.6 1133582.1 985610.6 1156463.6 758681.1 1362488.9 1108418.5 974781.4 491856.1 941792.4 518528.9 147.118_79.5 C16993 Ectocarpen M-H Unique NA 147.118 79.5 2 147.3832_296.3 0 0 0 0 0 0 1471136.3 0 0 0 591090.7 1442364 709385.4 546448.7 1021253.1 4487352 405305.4 1140743.5 388256.8 1270545.4 0 453439.4 533650.6 818201.1 396982.5 493035.1 406676.1 0 0 397946.4 400980.6 403391.7 1317447.2 0 721320.5 405577.4 0 0 399677.9 397491.6 574876 741834.2 0 402499.2 848955.4 0 427653 0 420093.5 1866319.1 0 1089145.4 3485830.9 1550446.7 1506222.5 665490.4 0 429225.2 643590.7 538414.5 502034.1 466061.6 785279.6 519215.9 563803.6 421604.4 797252.5 585024.4 432987.9 452545.3 500879.3 578405.5 774462 523791 499392.8 2368540.6 760389.8 717497 387759.3 471721.1 527027.5 462738.4 2128338.2 1028884.1 695594.7 815813.2 585028.5 795045.4 419571.1 436368.4 1143446.2 542244.6 464905.6 421775.8 438629.9 492154.7 461741.4 458873.3 396860.6 2958395 370911.7 499237.9 0 457992.9 0 0 382602.4 426403.8 1926388.5 2956693.6 390996.6 1725967.1 0 875103.2 0 534023.4 0 0 0 0 681813.1 0 0 0 339488.9 0 0 434965.4 0 362574.8 381242.5 0 0 0 366097.7 0 0 504887.2 446514 0 388206.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1488429.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900423.8 0 0 0 0 0 0 0 0 0 0 0 0 147.3832_296.3 - - - - - 147.3832 296.3 4 147.9865_23.7 3494632.3 9482466.1 3048065.7 2096429.8 4516508.5 4585643.7 4787159.1 2577834.8 4056973.8 4761503 4342631.4 9913974.7 2601346.2 0 0 5700230.1 4393954.7 2538929.8 5480631.2 3059695.6 1674012.9 4987277.6 4816488.6 4634350.2 0 2226318 1865814.3 3855638.3 4406575.9 3687328.1 3183668.7 2476021.2 5281085.4 0 3505556.3 0 6875039.4 0 4578620.8 2565054.4 2607580.7 792330.2 7329114.9 5264258.5 0 3982652.2 1660612 3168102.8 2532993.8 1778224.8 8247695 13751988.9 4229233.5 3547571.2 2126265.1 5515295.3 5874025.8 3573395.3 5084318.4 2912213.2 4001968 3408442.3 5301314.3 3930925.5 3446382 3349602.6 3578771.5 2474178.9 3925576.7 2945805 2061985.9 5478356.5 3856638.7 2510617.5 2919516.9 3000179.7 3863362.2 3788699.7 3839054 4058388 2854532.7 3467508.2 3555934.8 3062118.7 2657418.7 7185491.6 2706346.8 6458103.2 3076640.2 3986022.2 3263653 4196427.6 4258179.9 1648385.6 4258269.7 3639715.2 4712254.2 2622869.3 2228633.2 10180422.2 9062771.7 2646066.5 2695132.3 2256447 2995380.3 3149224.3 3487711.1 3575709.9 2835050.3 4523124.8 2620156.5 4526216.8 4177352.1 3768134.5 4032616 3275211.7 3625787.7 7427876.5 3641122.8 2918084.4 2850897.7 4334908 4628931.5 2786599.5 4611608.9 3110767.1 3405989 4633937.1 6170298.6 8776711.4 2712251.3 3364922.2 3247861.7 2639917.1 3543080.6 5973798.2 2342503.9 0 3531642.4 4149958.8 3221881.8 3029580.8 3465977 3363373.3 3330079.6 3975525.7 3967127.7 4129795.8 14200906 7414368.8 2108682.7 3802460.8 3662522.8 3483528.5 2886891.3 0 0 6303473.3 2091625.7 2480134.4 0 2940167.6 11111594.7 2095052 2149977.3 1546258.8 3291780.6 4308836.9 4778514.2 2308345.1 0 5203297.4 0 2777279.3 1900023.2 6808436.2 5118166.6 3685003.9 2169797.3 3441764.9 6763453.1 0 6276610.8 5461948.8 2114293.6 4292301 5404445.6 3677595.3 0 3722901.9 3649058.6 3606939.2 3986840.4 3070233.1 2505468.7 0 3728532.9 3374928.7 9018761.1 11536649.5 2072687.5 2345343.2 3345717 2408573.6 2857990.1 3035253.9 2208790.9 2744577.6 4459260.7 4737780.5 3984590.5 7136541.8 0 4307248.2 4194677.9 1768709 5838724.6 3862409.1 2999354.7 4184930.9 3630585.7 3066741.8 2980913.7 2630394.1 2797215.4 3194008.3 6252319.9 5889508.2 1119411.8 3697732.3 4832025.8 3077427.4 4685810.9 5927538.8 0 3050681 3541337.6 5946257 2882673.2 6729007.5 5726226.7 5937114.3 2905838.5 2076211.3 2289218.9 9048927.9 2695043.9 147.9865_23.7 - - - - - 147.9865 23.7 4 148.0404_18.8 0 0 0 0 1376670.3 0 0 0 0 12136.8 0 989784.5 0 0 530502.4 976906.2 0 0 0 0 0 0 1214552.7 0 0 0 0 1101678.3 0 0 0 0 0 1283097.6 0 986802.2 0 1188230.4 0 0 347572.3 0 0 652932.5 305891.2 1707896.8 0 0 0 0 0 0 0 0 188336.3 0 0 0 1250917.3 656182.7 0 1436256.2 645111.9 279568.5 1098017.2 257965.4 452334.2 1020404.7 188857.6 203104.2 593026.3 193450.4 263822 191655.8 0 0 520080.5 365076 212521.5 216226.2 903858.6 619257.7 399911 1299386.1 257241.9 309451.1 183537.8 933095.7 0 555454.3 187490.2 188655.4 203898.7 590976.7 200466.6 858820.4 182924.2 219311.2 227294.8 4131986.3 0 320544.2 307921.9 221851.5 918046.5 1642170.5 250553.3 174001.6 803756.1 197503.4 2396713.8 2016640.3 246619.1 442673 280045 915791.8 180425.6 222070.6 185441.8 164389.2 229857.5 213682.9 227525.8 221618.5 265104.3 179462.7 224366.2 173936.4 159978.8 1561611.2 197204 342359.7 222087.2 246772.5 186883.5 2416558.4 191443.4 1294421.7 1155113.2 177912.2 237680.1 220996.9 360781.7 826042.1 240103.4 222513.6 0 0 0 350744 420401.3 299233.6 1165476 446455.3 3429573.3 315084.9 471351.3 508157.6 276416.2 297889.8 262856.8 756348 264304.9 284484.6 241234.9 287569.4 291775.8 262185.2 313007.4 284106 405967.6 313170.9 596894.8 295117.3 346857.8 274223.9 315012.2 800892.7 618082.5 277182.1 315322.2 1356335.3 2806694.3 270048.5 796795.8 285090.5 454545.9 266289.1 1084684 507492.4 292837.7 301578.8 441855.6 446047.1 328745.6 285901 0 358446.4 371235.2 0 284937.3 470218.1 289523.7 2603515.9 254403 922729.2 2529779.9 973650.9 223035.7 1769598.9 289200.8 633612.5 295587.5 309526 314882.5 1447367 268512.1 558996.6 229877.7 279324.4 247123.5 395049 338459.6 869254.3 281296 309627 223163.9 1980733.9 434675.4 237629.1 222878.6 360949.2 211792.1 245256.1 326699.1 359972.7 260878.4 278663.9 311193.2 327912.3 291336.9 393251.8 264421.7 293372 324274.7 340757.7 261699.7 148.0404_18.8 C00650;C02775;C03574;C03742;C05578;C09957;C11130 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;56-Dihydroxyindole;DHI;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;NA;NA 148.0404 18.8 3;3;3;3;3;3;3 148.0405_156.5 0 0 0 0 197746.6 0 0 0 0 225623.9 155565.8 305901.5 0 0 200558.4 160973.5 0 0 0 0 0 239148 352419.9 0 0 0 0 502852.9 0 0 0 0 174286.4 257146.8 328706.1 313912.2 0 391696.8 0 0 335813.4 0 0 241288.3 468989.3 481631.4 0 0 0 0 0 0 0 0 342760.1 0 0 0 391683.8 353503.9 0 272044.6 216978.6 357894.9 149589.2 231076 0 113524.9 151324.3 428507.9 0 385866.6 0 406018.7 18850.5 0 300015.5 296850.3 310817.2 451825.2 387523.8 246466.6 75626.4 266400.4 372201.9 104528.4 349418.5 375608.8 0 204824.4 475775.2 426606.8 447186.2 289883.6 566445.7 349859.5 513370.5 228664 156618.9 0 0 279880.2 473817.3 315039.5 463345.2 263508.7 269069.5 70496 701702.8 198656.1 253660.2 270949.4 284320.4 303094.6 459315.4 424266.2 190712.8 469667.9 355241.9 179675.6 332445.4 258841.1 333343.6 169212.4 277131.5 426946.8 321558.4 403978.7 221798.5 142424.7 430913.6 127310 338864.6 192793 411402.5 410134.3 539319.4 173322 134828 165705.3 208559.3 456224.4 324409.1 153367.3 179580.3 437848.9 130630.9 0 0 35123.8 126667.8 356293.7 462817 191249.2 231232.7 190595.9 290871.9 590068 537491.6 323656.7 248337.9 187349.8 314574 242421.1 219336.7 402818.3 460380.5 435209.5 268494.4 430701.3 329141 418438.2 322994.2 424230 394019.4 493105.3 275666.4 519623.9 206485.9 319377.9 417358.5 218746.8 282725.7 180087.9 312370.1 258377.8 462749.4 314695.5 360059.6 617917.6 157065.9 205610.4 269851.2 50438.8 114282.3 192893.8 176836.9 389105.8 195349.9 0 123927.2 244083.2 308590.3 139210.3 427599.7 372903.5 210129.2 170836.7 245536 397615.3 367048.8 269819.4 550005.9 471437.6 197999.9 546607.3 250075.7 270295 515136.1 169151.2 158866.8 485683.5 194768.8 245087.8 496418 239577 570230.5 310187 241432.2 372872.4 609331.4 182796.1 413126.9 420131 483837 212464 372394.1 279135.1 181955.2 319795.7 202133.7 70239.2 268427.2 224821.5 164736.8 352642.7 385940.9 148.0405_156.5 C00650;C02775;C03574;C03742;C05578;C09957;C11130 4-Hydroxymandelonitrile;23-Dihydroxyindole;Dihydroxyindole;2-Formylaminobenzaldehyde;(S)-4-Hydroxymandelonitrile;56-Dihydroxyindole;DHI;Gentianadine;3-Hydroxyindolin-2-one;13-Dihydro-3-hydroxy-2H-indol-2-one;Dioxindole M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=HOOOPXDSCKBLFG-SVGMAFHSNA-N;InChIKey=SGNZYJXNUURYCH-UHFFFAOYSA-N;NA;NA 148.0405 156.5 3;3;3;3;3;3;3 148.0439_24.4 3443271.9 5270374.1 4542186.3 5278345.2 5152543.8 5131637.7 4885637.2 5703420.1 7505086.5 5189106.6 2687932 3433469.5 3228424.8 5944429.8 4264943.2 4920754.7 5996626.9 4960965.6 2617410.7 6072783.1 6066175.1 5793851.6 4904541.8 3810955.4 5039521.4 4371537.1 4525617 3134468.2 6396093.3 3710722.8 7218891.7 5985254.7 3050131.5 3222096.3 5853730.7 2949678.8 3886803.3 3982205.8 7039351.7 4151738.5 3269726.6 3240760.3 6307276.5 5462160.8 3869975.7 4402142.3 5705240.4 7061337.1 4252727.3 4211899.3 5099077.7 5828537.3 5343091.1 5118767.5 2804918 3628303.4 6003996.4 6914759.9 3573911.6 5664433.1 5860834.1 7928954 3429380.8 3048036.3 4770647 4660336.4 5604032.6 4140711.3 2997431.8 3947370.5 7878402 4421785.4 5167675.7 5037181.5 4906032.2 4513712.2 2707591.9 5920690 4933062.3 4619124.7 3664754.4 3787736.4 5491633.7 3934815.8 6338235 6281035.1 7002193.4 2936252.8 6635121.8 3278109.6 4604445.1 3375316.3 5806497 3773523.6 5166355.2 4455461.3 4491190.7 4053966.5 4349081 5275385.1 6270326.3 5014018 4826960.6 4085295.6 4708945.8 3463573.1 5117206.1 4430735.2 4574166.1 7888624.9 5083072.1 3679538.3 5413301.7 5223055 3443393.2 4212139.9 3756479 3748876.6 4089110.3 4573880.7 6021806.8 6019548 5155289.2 5565257.3 4324685.6 4678626.2 4415191.6 5420303 3063180 6625916.8 4030962.6 3822603.1 5636162.7 4376524.4 4229842.6 3174163.7 4786716.9 1994278.5 5217283.2 3374066.7 5941760.2 3978842.9 6330782 4396462.3 5549761.6 5036159 5915490.9 6468147.8 7412657.9 5087544.3 5712874.1 3849771.5 4797063 2488180.6 3922087.2 3254021.4 4243547.8 3553606.8 3711580.5 4028318.5 5372987.7 7782237.4 2629306.8 5378494.7 3678645.1 4511801.4 4059297 4006277.2 5581217.8 5210320.4 5026442.8 3563987 3719789.8 5661504.8 4079139.6 3956213.6 3929238.5 4152483.1 5705930.6 7617585.1 5268833.5 3959089.8 4019807.9 5926921.5 7577877.7 4730147 3579809.9 5075688.8 3565085.6 5004752.1 5735847.9 5743746.8 5886147.9 8455971.6 5612819.2 4087247.4 4716888.1 4493701.8 5382492.5 5492809.9 4738842.2 4814683.5 6577074.5 3738157.2 3859474.2 5006403.6 5731528.8 6760882.1 4393787.7 2802376.2 4007234.7 4167274 7127524.5 6645797.7 5167957.8 5121164.7 6178213.4 4960529.2 2870699.3 4031605.1 5444923.8 5711162.5 4970760 4990318.5 5333833.6 6434130 3180684.2 4460815.8 4155589.6 5071948.2 4441532.5 6103322.7 2698714.8 3868061 1216025.6 5142166.4 3902693 4503785.7 2794008.8 6697718.7 3578795.9 6261700.2 5994033 5064372.6 4064404.4 5455116.9 3986270.7 148.0439_24.4 C00073;C00855;C01733;C07418 L-Methionine;Methionine;L-2-Amino-4methylthiobutyric acid;D-Methionine;D-2-Amino-4-(methylthio)butyric acid;Methionine;2-Amino-4-(methylthio)butyric acid;Penicillamine M-H;M-H;M-H;M-H Multiple InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N;NA;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N 148.0439 24.4 3;3;3;3 148.1032_70 0 0 0 0 367609.5 548832.8 688148.1 1289586.8 430296.3 678209.3 459494.9 335039.6 976401.1 764626.4 387156.2 861566.9 788375.8 743349.1 486775.4 934944.6 181870.6 694337.8 80535.2 294629.7 1057773.7 0 0 609198.8 902718.2 460209.6 718306.3 1083855.4 380035.7 413193.9 135415.1 393492.2 470662.2 1151073.1 252334.3 701992.1 396642.5 366379.2 741812.7 367131.1 553012.5 926877 1106985.8 609457.1 0 0 0 0 0 0 522291.3 901546.7 0 429239.2 120180.7 687328.2 535527.4 845428.3 962120.6 309983.4 1332570.5 792678 310222.8 946860.2 428407.3 1152196.5 2869994.2 992479.3 299983.1 1119329.1 0 0 0 117863.1 867039.5 767022.4 143393.8 0 555586.8 557703.7 105878.9 506392 227085.6 723107.5 1243739.5 731260.9 254039.2 425041.6 60051 665879.1 806771.9 504836.5 631109.1 0 0 0 0 0 0 0 685407.9 303209.9 1094484.8 633916.7 1372921.4 820511.4 1067952.4 696727.8 1001468.2 1111758.7 474283.7 638993.8 318508.3 384689.3 613383.8 472908.4 583546.9 367797.6 612751.7 0 599604.4 630640.3 336536.8 723487.4 283579 512299 490764.3 353758.3 330890.5 390252.8 574941.9 365468.7 476054.8 0 418842.8 351317.7 599511.7 347687.2 533013 3400897.4 228093 857819.7 0 0 0 379682.1 0 0 165559.6 206634.9 34978.1 200552.7 221711.4 148664.9 170804.6 251669.6 127491.9 233494.4 147955.2 152036.3 973042.9 93998.2 142738.5 146698.5 0 0 1526468.6 116773.3 128568 0 0 138479.2 910021.2 162293.2 1302782.2 1894758.1 127140.6 1926832.7 1468651.8 0 0 156586.1 108180.3 1365316.4 169223 1732485.4 1789505 3959551.2 0 0 130086.8 1223920 0 0 256790.9 0 0 0 0 303310.3 269947.4 295789.4 0 0 261087 287066.3 279180.1 281747.5 0 1692704.5 282000.4 0 249315.3 1400272.6 300595.5 180662.3 391189.5 273254.9 0 0 1402283.9 3972379.4 293569.3 0 264520.6 0 0 381613.8 200754.8 319197 202254.3 0 0 296869.4 297913.9 0 297566.6 278054.4 2495382.1 0 0 0 1273588.1 148.1032_70 - - - - - 148.1032 70 4 148.1213_78.8 0 0 0 0 0 0 98157.6 0 261755.6 259448.7 93079.8 158074.5 188550.7 163887.7 122208.2 58726.7 0 0 110948.2 160835.1 186180.6 153121.5 90549.2 175925.5 0 0 0 75608.3 0 87752 0 0 268116.8 94441.7 176032.3 205640.3 102382.9 186885.3 0 116729.6 196135.7 198680.7 0 124819.4 275691.4 224838 0 0 0 0 0 0 0 0 129896.3 0 0 118141.5 158454.6 99305 0 76018.3 0 63900 0 234304.4 0 152076.2 160777.9 284718.1 0 306891.2 160542.5 0 0 0 156464.4 0 0 0 169218.1 105237 255289.3 0 145382.1 0 165707.8 139652.4 0 191059.4 106523 170756.9 0 96141.8 0 0 0 0 0 0 0 0 0 91353.5 0 83735 269396.3 0 0 0 0 51663.2 0 0 214388.9 0 131686.4 182257.5 154657.3 225014.2 0 240330.7 0 0 161767.9 138206.1 0 50526.2 142075.1 0 0 183581.8 227055.1 0 0 172065.8 161336.8 0 204385.5 0 0 117118 0 0 148368.2 137505.8 0 0 0 0 0 0 0 0 347506.7 0 151702.8 91810.1 0 90289 189883.5 254158 108410.2 0 103393.4 187454.5 192815.7 114553.9 0 0 0 0 0 0 0 0 128413.2 0 0 0 0 173779.8 0 0 0 0 113714.4 0 0 0 204452.6 0 0 0 0 0 0 0 0 0 0 0 0 178667.4 152634.6 0 198321.2 0 126540.7 0 76014.8 71241.6 288739.3 0 108627.6 208161.2 167803.8 0 0 183495.6 0 98959.2 0 0 127439 0 94510.8 0 0 0 223965.8 0 0 0 0 0 0 201135.1 0 0 0 266031 0 0 0 0 0 148.1213_78.8 C16993 Ectocarpen M_[-0] Unique NA 148.1213 78.8 2 148.8638_28.4 2769516.5 13749079.8 16457482.8 16860276 2400850.8 2123747 2685204.7 2167743.4 2222929.4 1777161.4 2156350.8 1559783.1 2171233.9 1556480.6 1945801.8 2232247.2 2423195.7 1861928.9 1860291.6 2032411.3 1602533.6 1619796.8 2146872.4 1560258.8 2145360.8 18070760.6 18094172.2 3171272.3 1585131.7 2480600.8 1968414.3 3473645.2 2877111.5 1909157.4 1360087.6 2572185.5 2117047.5 2584771.8 1481908.3 1604141.6 1825109.9 1982381.5 2395850.1 1611503.8 1659798.6 1688014.5 2301979.8 1882853.8 12963240.9 13054171.7 15092499.6 16768987.4 12158745.4 10259777.6 2048373.4 2470656 1471024.2 1759555.4 1884200.6 1336589.1 1390270.8 4317306.6 1728602.3 1645983.2 1295924.8 1757247.4 1980337.1 1948116.5 1212146 1851159.2 1881542.3 2078728.9 2059825.1 2745267.8 17281255 14908602.1 1851227.4 2044587.7 1684478 1723978.1 1788445.7 3299100.2 1774341.2 1990060.4 1849605 1515150.3 1939944.6 2612762.9 1578035.5 2269393.4 1910770.4 1951654.8 1778213.4 1861821.1 2328286.8 2616932.4 1597918.8 18292257.3 18110917.1 19133695 20401737.3 17030917.8 17071301 2277167 2157487.5 2395841.9 2119767.8 2068583.8 2558144.1 2026909.1 1904376.7 1954716.1 2251321.5 2112962.4 1853223.7 2267162.3 2272303.2 2472308.7 2407217.2 2602417 2211146 2125598 2130507.4 15486597.1 1973007.9 2314384.7 2058067.6 2114120.3 2099573.2 2291497.8 2118376.1 2081254.7 1824451 1983614.4 2406350.9 1782654 1976682.5 2561414.3 2077845 1930332.9 2047836.2 1944895.8 2013756 2076380.7 2199994.9 3189788.3 18815772.4 19685217 12728136.8 16987272.3 17375593.1 7798405.2 1991979.1 2156011.8 3586415.7 2491072.7 3328604.2 1938748.3 1887817.1 2695183.2 2592001.3 2253680.1 2198607.3 1829801.5 2183161.6 3882056.5 1500728.7 2770164.7 1627002.3 2046152.6 1658816.8 1855588.7 2550708.6 15627789.3 8224643.9 1749065.3 1778808.7 2347865.9 1487165.4 5410326.3 3875116.8 1207417 2003930.6 1483512.8 1817114.1 1354732.6 1608550.5 1265660.8 1209929.4 1170471.5 2011495 1513165.9 1927114.7 1345352.2 2210536.8 2001881.1 17156761.5 17108909.8 19658789.9 20086134.6 17949643 20267492.8 1346982.1 4354618.7 0 792840.7 1676018.9 3314587.9 1789162.4 1787507.9 1266248.5 0 1851922.5 2726839.8 2751048 1383488.9 1665394.6 0 968539 2570678.1 3093508.9 0 16384689.3 14047432.7 0 888648.2 1968159.5 2765495.7 2367200.2 3576665.4 2791434.3 1541792 2165871 1568209.6 0 2055252 2355194.6 1885943.6 2478139.4 4011457.3 1914808.3 1372826.1 1711206.7 5662733.1 5523327.9 10362865.9 1196237.8 148.8638_28.4 - - - - - 148.8638 28.4 4 148.9436_48.1 0 0 0 0 0 415665.7 592557 503819.1 355234 0 0 287938.9 196011.2 331900.8 636268.4 626330.2 534843.5 551809.3 0 692778.6 753089.4 902901.9 650196.2 820297.3 1316360.7 0 0 461741.7 1467110.8 0 392768.9 622578.1 0 1196912.9 805124.9 0 0 1718298.1 676474 648485.5 475154.9 1082403.8 1273098.5 914306.3 0 1388585.5 1252371.1 667109.4 0 0 0 0 0 0 489771.6 531484.9 191113.1 301288.7 1173887.7 417225.6 909085.4 0 673229.2 525223.5 1144842.8 488883.7 924162.9 1163945.2 1546155.3 1175960.6 107267.9 831164.9 825025.1 2359296.7 0 0 1152369.5 1704551.5 704817.1 871639.6 0 1204950.9 357881.7 615872 545268.9 1041012.7 368560.6 63830 354902.2 357728.8 906322.7 0 509849.1 1482944.6 772860 571826.6 957400.7 0 0 0 0 0 0 901647.3 705519.4 571972.6 550540.4 966794.7 1047625.2 808175.7 1177143.6 662846.9 1198928.7 590994.8 483088.8 920604.2 613114.6 0 857754.7 858994 0 0 572215.1 0 859806.2 1126898.5 564000.7 624319.6 0 590410 607763.6 0 405324.1 497795.1 499475 0 398901.7 476112.6 980511.4 956027.5 0 1103316.1 0 393726.4 0 3298985.6 0 0 0 0 0 0 0 0 260172.2 769024.3 0 0 0 748570 258712.5 0 0 575169.4 0 249125.8 523927.8 492763.9 0 0 666023.3 0 117691.2 0 0 0 497805.5 1826179.2 1067748.6 638330.1 0 0 642700.3 662043.5 492334.6 688051.1 1731129 663286.3 1589936.4 1263199.4 949075.7 503540.9 837203.4 410004.5 1659304.5 855399.1 0 0 0 0 0 0 2070.6 1209530.9 521751.7 35584.9 1111886.3 528232.4 1060900.4 0 791367.6 1352556.2 1863445.7 1693048.1 852417.8 808778.3 998475.9 1184342.5 814160.4 883037 0 928402.7 0 0 149360.8 461416.2 218955.5 945243 603686.4 882199.1 1300857.5 109852.7 938705.1 282331.3 773219.9 438455.6 397293.2 151620.2 0 386999.5 1233248.9 1362209.3 0 0 0 0 0 148.9436_48.1 - - - - - 148.9436 48.1 4 148.9497_27.4 3063190.4 6037803.8 6650961.3 6680593.3 3098016.6 2403749.7 2687843.2 3423892.8 2667701.6 1578407.2 3749132.6 3465577.9 2555919.8 2784246.9 3014231.4 3314230.1 2469869.4 2511285.7 2050769 3284187.1 1624286.1 3294661.8 2121097.6 2633736.8 2552262.7 6513678 7053467.3 1780718.4 2794730.2 1592782.8 1965134.6 1668252 2182768.5 1949720.2 1489668.1 2727086.4 2089014.9 2574657.5 3096391.4 2076477.3 2500836.7 2051795.2 2112225 6552641.4 3049685.6 2878615.4 3615966.3 2456569.3 4583785.1 4831010.1 6266396.2 5990339.4 6825446.2 6838127.7 2960888.1 2586372.3 2644440.1 2685697.2 4942453.8 1542220 2975562.7 1417556.6 2097048.5 2430059.6 3692441.6 2946013.5 2338959.7 2632608.4 2685448.6 3019315.8 3040535.1 2063404.9 1561514.7 1944605 5605092.1 8106000.1 3448916.2 3121464.9 1926003.8 1701168.2 2325798.5 2641070.4 2414509.9 3359116.5 2220854.5 3675537.3 1470682.7 2094074.2 1558861.4 3404878.4 2614273 4226365 4575776.5 2588558.6 3743639.7 1824389.8 1541672.3 4855018.7 5455148.9 5025254.1 4995260.5 5959035.8 5070350.2 5187766.2 2328834.4 1861728 2001695.5 3019398 4775281.1 1767497.9 1901062.5 4099940.8 2026029 3628551.6 2311590.7 2556924.4 4373823.1 1991726.1 1940978.4 8592252.6 3898903.7 2125903 1650826.5 4607668.9 3254484.4 2951530.6 1445390.2 2666134.6 1544505.8 3438061.2 6338037.5 3959128.6 2177447.6 2119080.9 2387919.5 2465799.2 4602562.7 1471857.5 4511249.8 2184381.4 2974113.8 1516706 2707517.6 3281115.1 2407506 3099217.5 4025913 5811019.5 3908938 2869169 2672049.1 1973299.3 2312984.9 2202512.3 1526056 8658655.8 5450209.9 1544311.1 1955788.5 4020665.7 2942136.7 3036435.2 1564026.2 5387609.3 4373657.7 1336017.8 2869105.4 4017298.4 790413 2235442.1 3678316.9 5360909.9 1369523.4 3988837 974536.6 4295888.3 3723248.4 5259231.7 2623953.8 2346543.6 3374469.7 2432175 2863673.1 3036714.9 2618380.1 4010892.2 2137382.1 4345967.1 2299237.1 4399467.1 2602016.9 5451088.6 2500398.5 6137675.4 3433850.3 2497479.9 1796240.6 1833552.9 3986988.8 3345554.4 4276572.5 3678390 1935672 1363622 2840369.5 1594935.4 2492148.3 2867216.1 2529595.5 2339518.3 8388064.6 1852116.5 0 2651033.5 1544032.8 2301142.1 4050229.7 3430421.4 2111026.8 3428709.7 4262037.6 2351727.8 4996960 5318368.6 4113900.2 3309106.3 2807068.2 7750119 2658102.5 2329568.1 2288393 1737560.5 3383260.9 2188231.1 452795.5 1914416.5 1445884.6 3473038.8 3334924.7 5009326.2 4982283.6 2948982.3 3729952.9 2421687.7 1676854.2 4283007.1 4821473.4 148.9497_27.4 - - - - - 148.9497 27.4 4 148.9621_19 503219.5 2271480.4 4022710.6 3926525.3 463630.7 508378.5 489363.6 466509.3 616833.7 484741.2 508887.6 398469.8 421112.5 467484.6 359507.9 432924.4 479538.5 523229.9 817139.5 462300.2 528807.2 433932.1 246603.2 528185.3 414120.5 537995.3 4402525.7 509289.5 565163 431471.4 480817.5 473344.9 406448.5 717009.7 356382.7 435669.4 535508.9 375383.1 484568.6 362912.1 494400.8 501744.3 502137.9 478537.9 434211 715397.4 736172.7 441895.8 773636.9 542436.3 3384241.5 0 4206640.7 2345831.7 462785.9 425093 367453.3 361392.5 619770.5 441427.6 350132.1 586389.5 367130.7 677231.1 1316783 390761.3 607222.7 353524.6 521758.2 331714 374549.6 417301.3 362308.1 415381.2 2227391.1 4366170.7 422346 378521.9 399320.8 370712.5 384834.1 489638.5 380495.8 359241 620172.1 473038.8 622379.2 458302.9 414489.9 432926.7 632256 352825.9 450056.5 366071.8 361225.9 427601.2 404751.1 3544251.5 632664 2225305.4 2614388.8 3542199.7 2412361.4 277945.9 376958.2 517247.4 284466 475155.9 685623.1 644424.3 332320 345255.6 351946.4 475304.1 318502.4 299863.8 289776.4 313866.9 592999.1 288162.4 381469.2 313581.1 331780.2 2691201.9 904543.1 323503.4 1041950.3 351193.1 299345.5 336040.3 310689.1 327489.1 293273.9 716927.8 379238.3 641645.4 333031.6 799290.3 376603 376206.6 280866.8 297053.2 309633.6 322950.7 671221.3 271773.6 2257400.9 3994026.3 3772628.2 527835.2 379204.6 405680.7 378564.7 426759.1 387842.6 459729.4 1124580.8 834239.1 183404.3 394106.9 1232303.3 91264.2 400022.5 373479.3 998152.9 556395.4 991114 299636.5 387413.5 869825.8 439801.1 331321.2 1011908.3 3133981 1318562.9 476222.5 881662.7 554568.9 878511.1 401511.7 531361.3 801107.3 1429018.1 519889.7 505170.1 332614.4 460851.4 447307.5 312553.3 289612.6 373721.4 355836.7 532769.5 1414510.5 366400.8 367954 1404560.1 4836161.4 3249473 3623313.6 2067695.2 2347597 499381.3 637271.9 351957.5 603870.8 339145.6 281454.9 393351.2 285460.3 377750.2 674924.1 304792.3 323778 321830.6 340753.4 477859.4 330899.6 301437.9 334443.5 567511 489291.9 0 2266932.1 782362.3 365478.4 356699.9 297928.8 291441.7 446802.7 613121 299475.7 457632 326153.6 980981.4 382266.7 588604 781821.8 329737 337849.6 347335.1 573848.4 704447 1491810.4 2848891.1 4851421.9 421848.2 148.9621_19 - - - - - 148.9621 19 4 148.9622_122.8 0 410229.9 300987.2 376301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183101.1 0 0 0 0 1691044.4 0 234755.2 295708.4 0 0 0 0 0 0 0 1565176.9 0 0 0 683150.7 0 1380943.3 709969.3 81241.2 1127899.3 1363592 942293.1 1823927.5 924162.1 403654.6 372686.2 310064.6 0 357557.6 392411.9 0 0 0 0 0 0 0 0 0 0 1125906.6 0 0 0 0 0 0 0 227065.1 0 514893.7 550201.5 294154.9 0 0 0 0 0 1188720.2 0 0 0 0 0 0 0 0 0 2099790.9 0 0 0 0 474198.3 480352.9 391777.3 0 332564.8 743555.9 88618.7 0 0 141654 0 0 0 0 0 1663963.2 0 1520676.4 0 1614826.8 0 0 150220.8 0 0 970598.2 490155.2 0 0 877656.3 0 0 110296.3 1522493.3 0 887141.4 131291.7 939759.8 1060520.2 0 0 77770.8 0 874818.3 0 0 273603.2 1474308.2 0 465136.6 257113.4 0 246907.5 214274.3 303727.3 1158036.6 0 0 0 0 1419360.9 0 0 1432142.7 0 0 0 1383800.7 893699 0 0 627310.8 1428273.2 0 1473158.8 400731.8 152083 294278.1 0 0 659230.3 0 0 0 1132155.5 0 0 1407208.6 0 0 0 0 0 1448143.1 0 1245223.4 981383.9 0 0 212937.5 218911.3 197376 156464.2 223087.1 274492.5 0 67863 0 0 0 0 1697785.1 0 0 1034565 834458.5 0 0 0 822745.4 1500483.6 0 0 1556824.9 781995.4 0 350336 0 0 708213.2 0 0 1475163.5 540508.5 75422.6 0 0 0 0 0 1509274.2 838026.5 0 0 121066.5 1565600.5 340773.3 418301.2 273383.7 0 148.9622_122.8 - - - - - 148.9622 122.8 4 148.9801_23.3 44730416.4 122127656 39794088.7 42258038.4 31766655.8 33625816.5 32912424.6 38640226.7 24952846.4 27344433.2 18751713.3 17998229.9 38528316.9 12903469.7 16324974.8 23886885.2 24075724.6 38927757.1 23527945 34932806 22845074.3 21679118.2 27002153.9 18496795 16346827.9 40820937.5 41010860.8 16077772.9 28664789.4 23812021.7 22437997.5 41626151.3 16198629.5 8518647.3 12394021.4 14045405.1 21205244.3 11163455.1 24875217.7 38648124.3 18507260.1 16286307.2 18965504.4 20613391.9 11828557 22593694.1 27418441.5 25241288.1 39731098 36510244.5 113038068.5 135851752.4 49560922.3 43504770.4 24296242.8 23470878.3 21396344.9 23268642.4 25621674.7 35027329.2 30177273 21130785.7 25789911.2 24148545.7 25292390.1 16713844.8 27821484.6 18863899.8 27754207.8 30102860.3 19412368.2 20934315.9 23683892.3 22495426.3 39006368.9 42667578.5 21717342.5 24052670.1 33603394.5 20130776.4 36073976.9 29904718.7 29484263.4 26396336.3 12118959.8 17054080.7 15573809.9 16419959.2 42102228.1 10271766.7 26959417.5 41123867 24560433.5 15212100.6 19154059.6 21231689.5 18552285.8 31174696.7 31751342.5 105872116.5 99373355.3 33113286.7 31512681.7 17665404 24891152.3 27605213.9 28549451.5 36388189.5 24534627 24928062.9 23839017.9 27094363.5 30243624.2 24365404.6 23206772.5 18561755.7 21990444.2 17133578.2 28359500.6 17235182.7 24175317 19246165 26790234.3 33542064.5 26198305.1 36970958.4 24142029.1 23703705.2 20658449.2 21469110.7 20449214.6 21647438.3 25533483.4 26516641.5 22445075.2 20386526.6 23152249.6 9320121.7 21828211.8 19836829.3 30351095.1 21144451.3 29227855.1 22595306.3 38403507.7 51035607 51617984.9 57137212.8 142616168.7 102364932.2 38655645.7 18641020.2 45073066.4 13852860.8 19834896.2 22138337.5 15734973 23387121.7 29257216.8 18889912 13626279.6 47984904.6 15899574.1 19355903.5 24967662.1 15781453.8 17877586.4 17229965.4 17231877.1 20568308.8 19066007.8 20619130.6 11159462.6 48601319.8 25721314.7 22169471.5 23445914.5 29206824.3 22532939 22707466.1 23841636.7 14252957.3 22140900.6 25922974.9 31953693.3 30171088.2 17712813.8 53018734.3 22295306.9 25995145.3 36251470.3 27231440 44287121.4 44803165.4 22857347.7 14021842.6 57283328.3 38242882.6 122071867.5 119555135 35259964.9 33938182.1 21632910.5 33189306.9 10285023.6 20969538.3 25466251.5 20882215.1 19462445.2 21241522.4 34312870.8 27929137 16789224.3 32211411.4 19139813.9 19456790.8 26199048.6 20574935.6 10519267.1 12829580.4 37982754.4 35640678.8 41053027.2 37811170.8 41740567.3 37382687 24887996.3 29763493.4 12822415.1 52800238.8 26146816.1 48425324.9 10027749.7 11410911.7 3858260.7 18411498.3 22404321.4 28583956.3 25197548.1 16216793 19270502.1 20998429.9 36085751.4 30690914.4 28764702.3 108140417.1 36777505.8 148.9801_23.3 C19304 Thiouracil;4-Hydroxy-2-pyrimidinethiol M+Na-2H Unique NA 148.9801 23.3 2 149.0375_18.3 0 0 0 644314.3 0 0 0 0 0 0 0 0 0 170447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311542.7 0 0 0 419296.9 13246.4 0 13207.3 24680 0 774614.7 606651.2 0 0 0 0 0 0 251348 592785.8 0 0 0 265619.6 953704.8 0 0 0 30850.7 248920.4 31836.6 222423.4 211232.1 817370.3 299248.5 0 0 37645.8 27709.9 0 25304.9 24832 940064.2 0 33028.5 292870.8 29709.8 554044.9 18725.1 186691.5 55588.1 366372 69465.2 283947.9 25937.5 36664.2 342167.1 166072.3 0 530478.3 0 0 788701.9 83737.8 443458.4 106926.5 95646.6 1140783.1 394922.9 100093.6 83097.9 84950.8 91635.3 0 512734.8 741616.6 369660.2 83915.8 76688.4 89817.8 102984 225542.2 68428.3 265405.3 1019034.1 108910.5 693390 0 90535.2 96633 86176.3 246851.6 90904.1 0 103128.9 107443.5 77385.8 91513.2 70326.9 427831.7 159744.5 112450 134335.6 109663.3 97595.5 469003.6 70469.4 0 0 0 1488240.8 102986.5 87033.7 0 277350.2 65619.6 276495.9 85815.9 732213.1 330118 94629.3 564682.2 312336.6 67126 93466.9 659693.7 51960.4 90470 80163.4 313167 108996.6 94023.5 553010.4 60073.8 72765 99768.8 84884.2 565677.7 75591.8 102215.3 315801.1 91020 85716.1 412821.3 106599.1 338290.9 105503.1 638252.9 95311.8 480211 126523 94303.1 149381 444601.4 391003.2 374522.9 81411.3 141416.1 68977.4 0 97600.6 150534.4 914141.3 125977.1 135105 127194.9 97313.3 127938 837124.3 364146.3 147307 136250 115249.1 117960.6 125059 155083.5 134610.9 104679.5 760939.7 157637.3 139421.4 502853.5 821790.9 98632.7 1308075.9 123103.3 510168.4 130693 149246.9 144708.1 125060.4 100204.1 105930.6 143746.8 149005.2 0 147605.7 98084 116828.1 137016.2 151787.1 131853.8 120330 197772.8 166426.5 605474.8 195250.5 270765.9 149.0375_18.3 C16631 alpha-Fluoro-beta-ureidopropionic acid;2-Fluoro-3-ureidopropionic acid M-H Unique InChIKey=FKTHAKABFGARQH-UHFFFAOYNA-N 149.0375 18.3 3 149.0455_296.1 467329.4 1369021.1 280371 0 139509.1 0 324675.8 212559.9 0 114175.8 316592 397828.3 269588.1 343770.6 435554.4 517074.4 245790.4 787699.8 582168.5 557065.9 958804.5 591873 788558.3 911934.5 971584.3 993937 802149.2 1095204.6 776634.6 1196317.2 843102.8 1570463.1 1009726.9 804897.1 639384.1 939808.1 1154630.1 1238763.6 889582.6 1348949.2 650852 801917.3 1487411.5 1205843.1 1188645.4 691005.9 458729.5 1271587.3 801072.1 860841.7 683439.8 1018903.8 1211018.8 785623 1164378.2 1017442.3 769353.2 1411484.7 900914.8 524370.9 925076.2 858981 355421.6 792922.1 1643338.5 853001.4 396863 519371.2 1607459.5 513248.8 1028103.8 713770.4 743069.2 627070.4 279338.9 1017465.5 458981.1 776992.7 697550.2 1082935.3 777456.5 1583839.7 685167.1 509944.7 895888.1 547249 329249 893249.9 772698.4 503201.3 301519.8 318624.2 306270.9 1002501.5 513348.3 1031543.6 1028225.4 206831.1 514676.3 498695.1 737740.1 711521.3 401241.9 1115016.5 710442.5 176937 417050 757974.6 315670.3 1007916.9 421743 521231.6 1284769.2 878662.7 700769 489652 1142292.3 665497.7 322593.2 754842.1 423673 1411585.6 405942.8 1319738.6 851778.7 578790.1 1147729.5 1591867.2 522810.4 1221659.2 491376.7 994634.9 964450 529657.9 392237.3 876146.5 1259829.7 1341893.7 720968.2 649222 859368.8 820096.7 298420.7 713124.4 834030.3 256852.2 984879.9 1305788.9 676085.8 561465.5 814962.9 584918.9 883786 422756.5 654900.7 412587 352423 477546.1 1003831 384815.7 627926.3 438615.5 815949.5 398830.1 1307615.2 1107857.3 951791.9 642342 721183.2 567462 606476.4 540116.6 448504.8 818361.9 969874.1 1293755.7 436376.2 746574.8 510362.2 2000799.6 600877.7 721838.6 508083.7 746333.2 679853 1985141.7 489593.9 1226478.4 450431.9 1523642.3 685457.6 842314.7 601558.7 1118246.8 1662488.8 517551 696009.9 640075.3 1010447.3 275214.3 1471941 521934.8 944485 735035.4 378924.6 815583.4 818343.7 1100738.2 581389.4 1050913.6 454714.3 746080.8 459997.7 749340.6 419952.5 376213.7 1426318.2 1268932.6 884859.7 609136.1 1600141.1 1035349.8 1172771.4 880118.6 727369.7 110384.7 404133.1 511516.9 1595186.7 316381.1 1337013.1 1148845 992040.1 1027263.2 770574.5 1063408 240536.5 1343288 430597.6 976429.3 319065.8 391253.4 303207.9 1113307.9 842710.7 1200561.7 604464.4 149.0455_296.1 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C02096;C02204;C02205;C02479;C02604;C05052;C06115;C08346;C08353;C08354;C08373;C11476;C16639;C20569 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;Ribulose;L-Arabinofuranose;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;Dipropyl disulfide;n-Propyl disulfide;L-Arabinose;beta-D-Ribofuranose;beta-L-Arabinofuranose M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N;NA;NA;NA 149.0455 296.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 149.0456_153.3 1048144.3 1508145.5 1151721.3 549748.6 729439.6 883976.6 859790.7 1255353.7 955033.5 1193188.1 1448450.6 1992422.7 1429749.9 1255466.1 1268616.9 1298421 883832.6 1329728.9 1971765.8 2124253.7 1507018 1419625.3 1422701 1736277.1 1502414.9 1208828.8 928915.6 2175604.6 1549392.3 1036719.2 1986901.1 1419956.8 1465023.5 2340479.5 1863605 2461049.8 1473467.9 862580.1 1327738.9 1190195.3 2158755.2 636638.9 1625728.5 867646.3 1829084.6 1370304.1 1472316.5 1611546.4 2132803.6 2183648.7 1363691.3 815250.5 1361390.3 1344558 825356.2 1967261.3 1289724.1 1202468.3 1474935.6 1474504.1 1235023.7 2345110.8 391837.4 1208749.4 1220518.8 1619937.6 1362008.7 1846653.3 2021664.4 1372021 1266830.5 1278376.3 1429422.1 1583815.1 1631685.5 1771031.4 2167795.3 1692404.1 1099641.8 1261119.4 2255166.3 1205614.3 1152315.1 1642027.6 1642540.6 1178831.2 989913.2 1251077.8 1748458.1 2010878.8 794079.3 2013956.5 250340.6 1217717.2 1580699 1748852.5 1353624.9 1346217.5 2687774.5 1015275.3 1860473.6 1622685.5 1072809.4 1893948.9 883587.8 1478599.6 1367386.8 1609378.2 2089142.9 1585504 810837.5 1814334.1 1526590.2 1594256.5 1383840 1244193 1785645.9 2204310 1429427.4 1075966.8 1143746.4 651368.4 1214842.1 601441.2 742845.4 1957867 1187065.2 1205541.9 1654539.6 1890573.7 1648871 1596054.7 996457.2 1522028.6 664485.4 1716909.5 1353760.2 1422113.8 1044297.9 1340351.9 646163.5 568714.5 1994805.1 1616914 1626362.2 2436254.3 2238335.7 1648909 840910.8 1438776.6 1819998.4 1856163.2 1103950.8 928423.9 2041655.9 1017662 1867198.1 589546.9 1470791.9 884832.6 561907.4 1515541.3 2474063.5 1492287.8 1300716.8 1845140.4 1994515.5 1843313.7 1227417.1 1989739.7 919471.8 633868.8 1291203.8 2013237.2 1840151.8 1393579.4 1765245.6 929456 927357.8 799900.5 1765709.8 1913974.4 1832070 1168897.8 1392735.6 1222954.2 1447929.1 1712623.5 1416180.3 927103.6 834581 2709104.5 1784921.3 1099303.8 1200266.2 1874964 1647939.9 1442003.2 1603164.9 1509003.4 915703.2 1585983.3 2271040 1688517.7 1157311.8 858499.8 1336862.1 2698683.6 2355349.5 1439500.3 1676564.4 1371931.6 2246036.8 714414.7 1882368.4 1801785.1 759369.6 1142393.6 1199848.5 1340706 785333 1653194.4 1168698.5 848470.1 1238467 1866173.1 1310912.2 924460.8 1355787.3 850573.5 1277254.6 1171278.6 2432552.5 702285 1855808.8 1970692.5 1759493.7 1455811.7 1774445.5 873756.1 1220409.3 1289474 1278274.5 1474074.4 1846952.6 1844379.8 1739540.4 149.0456_153.3 C00121;C00181;C00216;C00259;C00309;C00310;C00312;C00476;C00508;C01394;C01488;C01508;C01510;C02096;C02204;C02205;C02479;C02604;C05052;C06115;C08346;C08353;C08354;C08373;C11476;C16639;C20569 D-Ribose;D-Xylose;Wood sugar;D-Arabinose;L-Arabinose;L-Arabinopyranose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;D-Lyxose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;Xylose;D-Apiose;L-Lyxose;L-Xylose;L-Xylofuranose;beta-D-Xylose;alpha-D-Lyxose;alpha-D-Xylose;beta-L-Arabinose;alpha-L-Arabinose;Ribulose;L-Arabinofuranose;beta-D-Apiose;beta-D-Ribopyranose;Ribose;alpha-D-Ribulose;Dipropyl disulfide;n-Propyl disulfide;L-Arabinose;beta-D-Ribofuranose;beta-L-Arabinofuranose M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HMFHBZSHGGEWLO-SOOFDHNKSA-N;InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N;NA;InChIKey=SRBFZHDQGSBBOR-HWQSCIPKSA-N;InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBSA-N;InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWSA-N;InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGSA-N;NA;NA;NA;InChIKey=ASNHGEVAWNWCRQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=HMFHBZSHGGEWLO-HWQSCIPKSA-N;NA;InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N;NA;InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N;NA;NA;NA 149.0456 153.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 149.0551_27.5 9761835.4 4788023.5 6170445.1 6029120 13091704.2 5397425.6 7487634 5583226.4 6866122 6039508.5 7324932.6 5555275.2 7589414.2 8055204.4 6038823.9 7875479.8 7349282.9 5865030.3 4701151 7833673.9 7899223.2 5670883.7 6829506.9 5965836.7 6344779.4 4290766.5 4848689.2 5203127.1 7260389.6 6723925.5 6697920.6 6724348.5 5033423.9 6653364.4 4289980.1 5549408 6333691.1 5862968 5372146.5 7324181.4 9262469.3 5520007.1 7131339.7 11689902.5 9616690.9 7742452.3 12079121.6 13214885.7 4479563.3 4345670.5 9985981.3 6791063.9 4863305.5 4218957.3 4448904.8 6472396.4 7336715.1 7681667.9 7159741 7582178 6258489.7 5251421.3 6602844.9 4950653.9 4171341.5 10061369 7758549.4 9867853.7 9007475.5 8212604.4 6469680.9 6055387.4 8905954.4 10564372.4 3797461 3810041.9 6675084.2 9298443.7 8677511.5 10882462 7624704.6 9406536.4 10512291.3 8550778.1 6963247 8254722 8575439.2 6782714.1 7861531.8 6163355.8 5737518.5 5035490.7 8087648.3 8811397 8434059.8 6942873.9 9320476.8 3188464.5 2857762 4905152.2 6383019.9 4036137.5 4228945.8 3076794 6415699.5 5446869.5 8473140.2 8281775.9 8796936.1 9607949.3 7288608.7 5106506.6 5912802.6 6849128.9 8570576.5 9026182.7 6530351.7 6623709.6 5816479.9 8536702.1 6792765.5 7413712.7 5966351.8 4887979.3 7442997.8 9030585.1 4300055.4 7813007.5 8176100.4 7869613.5 5891948.9 7423065.1 7078748.6 4419464.9 8010501.8 5389137.8 5909243.9 7323007.4 7435554.4 13790463.3 11028026.6 7156492.6 9148381.1 7986842.3 8950426.5 8968756.1 7014640 7209103.5 8322128.1 5722131.2 5027329.7 3196117.4 6704624.2 4648418.4 8946355.8 3010826.4 8645087.1 6961328.2 10077467.7 7970562.4 7615737.1 8999641.6 8561711.5 9386958.6 5354693.9 5411644.8 10728039.8 7345175.3 4333138.3 9154571.7 9109612.2 5262274.7 6853863.6 5752432.3 3366297.5 9612838.1 10403044.5 5454885.1 6305467.3 9969380.2 7704312.1 7161043.7 6206064.6 11075348.5 7108978.2 6033211.6 5516517.4 4874216.5 8089593.8 10052237.4 7584476.1 7445417.2 9409224.7 6245132.9 5025850.8 6400638.8 5690626.3 3866831.2 4684214.6 6998598.2 4984429.6 4544558.8 6051286 4087891.3 6162183 4939422.6 8498770.8 7483763.3 6512890.5 9765420.9 9528953.8 8300050.9 4927761 9040276.7 9780497.1 10325971.2 7535665.2 8529117.6 9980168.1 6415945.3 10247752.8 8922496.5 6637034.7 6561066.1 9676853.2 8145682.6 8273929 7522145 7479720.9 8313341.3 10098335.6 6577920.7 7300593.7 7866477.2 1840711.3 8556170.1 3972823.9 5175164.6 5202543.9 8137476.2 4154626.4 6592207.2 7730153.4 4079373.4 3836684.2 5222478.1 4139401.7 149.0551_27.5 - - - - - 149.0551 27.5 4 149.0551_293 918822.5 0 0 819561.5 630822.4 0 651184.9 634059 0 825174 712063.7 806104.2 852836.4 1233564.1 1335542.4 674425 1396282.4 1267295.1 1547428.1 1410063.8 1488546.3 1665447.1 1340481.6 2343297.8 1866760.4 1820975.2 1262640 2182177.9 1505502.1 2444597.7 1602164.4 2165384.2 2563525 2702160.2 1426372.4 1439452.5 1532089.8 2230682.1 1662275.2 2145193.5 1610980.3 1510632.6 2196785.7 2521581.8 2400153.7 1755899.3 3129048.4 1919830.4 1806779.4 2900457.8 1826451.3 630758.8 706513.7 702061.2 1250876.3 930332.5 1708541.8 2461589.9 1615726 1016931.7 1092936.6 1111648.3 979443.8 1150678.4 1278773.9 2187740.1 1250589.6 938262.1 1605304.3 1918824.4 1614225.4 2356066 1300322.7 1331714.5 1976892.5 1350105.5 829440.7 1218872.3 2607453.3 2667979.8 1404080.3 2768092.2 3291630.3 1360758 1712388.6 1171372.4 2895074.2 1576813.7 1524334.7 2471845.3 1795890.8 3181279.1 1781882.4 1540202.8 1844769.5 2351040.2 2540165.3 1782270.3 1347308.1 1531491.2 1012669.5 1514800.9 1186210.5 940422.2 2036618.2 990523.8 2112315.5 943276.8 2016848.9 2795012.1 1206761.5 1401357.4 2412460.4 1237691 2826187.2 1290557.6 2175491.8 1285380.4 2218433.5 1653557.5 1333254.3 1985099.7 2385831.8 1581102.1 2321034.2 1497583.8 2940353.4 1240835.3 1666747.8 709861.2 1140521.2 2507106.8 2537871.8 2159002 1127494.4 975528.7 1456100.7 3046153.4 1173881.6 2374879.2 1301477.5 1410037.5 1331331.6 1064956.6 1217640.4 1640020 2013106.6 2646387.6 1376932.1 2050595.7 2381975.1 1667069.2 918603.4 1483320.8 1725594.8 1154026.4 1028266.2 1528431.7 1284035.8 3301175.5 1575148.9 1676587.3 1413536.5 1822884.5 1267041.3 3504680.8 2787236.6 1299808.5 1242112.1 1374968.4 2275732.9 1386333.4 1032193.6 1333936 1694827.5 1410955.4 1846037.6 726928.1 1119958.1 1351778.8 1679944.8 577886.4 1438686.9 2274039.2 1719421.7 1046560.8 1563305.2 1066327.8 1633620.9 1213582.1 1518272.6 1349378.2 2126518.5 2657893.4 2619667.8 1479730.7 1750129.8 4084138.4 1417757.9 822970.8 1172449.3 1964819.1 2328076.9 1869035.3 1269081.9 1378244.2 1577780.5 676902.8 860922.4 1423742.1 2245959.9 1337696 1340086.4 1336879.9 1193277.3 1359845.2 3595373.2 937551.1 966159.5 2140277.3 2603020 2130195.9 1272206.2 1511132.5 2754246.9 2922358.9 1419780.4 1595726.2 1996314 1624448.7 2374051.5 1619599.1 1270808.3 1477828.4 3621466.2 1976071.1 1264599.5 1995609 1529999.8 218639.5 1151387.6 2280984.7 1353820 2296483.7 1336639 1212506.2 2286697.3 149.0551_293 - - - - - 149.0551 293 4 149.0608_165.7 797656.4 586031.9 662718.2 590201.4 596855.9 736999 779435.9 470404.7 884391.6 785474.7 871388.4 699096.1 704469.6 503795.9 728819.4 850847.4 596762.1 608686 772128.2 802160.2 752485.8 700784.4 633415.9 825116.7 718326 647843.3 649512.2 794576.9 760484.4 997770.6 583493.2 703019.7 713353.3 940828.6 914514.1 699778.2 738429.5 517861.4 954997 638577.1 780503.1 701836.4 817141.7 326157.3 127076.9 892825.6 809994.7 786649.8 511586.7 820343.9 642855.7 594356.2 638270.1 599777.9 668840.5 507556.3 474864 490790.6 617464.8 623499.3 484136.9 733557.9 619751.1 565380.4 613999.9 644011.4 805622.9 481367.9 733146.9 681462.3 961263 966031.6 858696.2 795270 881102.9 601803.4 849332.8 907322.5 725462 822997.1 787285.5 974407.1 456670.1 872979.6 686283.9 639083.3 774736.1 707508.1 770782.6 958846.2 736085.4 746754.8 958986.6 884291.1 881558.8 841920.5 920879.2 712515.1 471578.2 301182.7 767202.9 544802.4 564805.5 947073.9 835366.9 966253.4 940237 703666.4 578867 557498.8 662734.4 479433.2 804299.6 621454 757399.9 732921.9 520333.2 813014.1 802939.2 605424.8 717681.7 849977.5 752768.3 612555.1 794510.4 533705.9 686778 725878.2 533903.4 664129.5 814127.3 875809 788988.9 506493.1 779455 420263.7 876228.8 1063222 844048.2 824006.6 818519.4 721797.7 566877.5 850983.7 664426 341113.8 720428 610984 428337.4 663695.7 687086.3 755212.6 781600 860766.8 930788.3 709897.6 760967.8 694604.5 610089.4 841689.9 821657.6 757051.1 851575.6 887305.2 932037 997589.4 853217.8 758538.5 453228.1 559276.5 876917.7 1024436.3 843002.9 548632.7 545832.6 672059.3 556179.5 750440.7 712012.6 841556.7 793152.9 569792.9 461911.7 823685.2 615304.8 439093.4 680270.1 845397.5 697440.2 604745.1 843211.4 536556 215298.1 522526.2 717474.3 508622.3 677068.3 694996.2 901502.9 422196.5 497836.9 639879.7 666848.9 712036 433010.7 711935.3 893630.3 639405.4 761711.6 823919.1 666137.1 688878.1 571566.6 690417.6 844102.6 519513.9 786072.2 901352 724454.4 716532.6 764536.1 1104784.6 837947 446009.1 668142.7 703185 1071151.3 941574.9 649117.5 818516.9 676226.1 724671.3 529221 720863.9 765100.6 660984.9 719842.6 852009.1 995623.6 797251.2 829050.5 451425.4 582925.4 911308.3 542401.3 467944.3 894595.9 149.0608_165.7 C01963;C02646;C05629;C13342;C15513;C16706;C17883;C19291;C20697 Tolylacetate;p-Cresyl acetate;p-Tolyacetate;4-Coumaryl alcohol;4-Hydroxycinnamyl alcohol;p-Coumaryl alcohol;Phenylpropanoate;3-Phenyl-propionic acid;3-Phenylpropanoic acid;3-Phenylpropionic acid;p-Hydroxypropiophenone;Paroxypropione;Benzyl acetate;4-Hydroxydihydrocinnamaldehyde;3-(p-Hydroxyphenyl)propanal;4-Vinylguaiacol;Phenyl glycidyl ether;(2E4E6E)-4-Methylocta-246-trienedial M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CDJJKTLOZJAGIZ-UHFFFAOYSA-N;InChIKey=PTNLHDGQWUGONS-OWOJBTEDSA-N;InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N;NA;InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N;NA;InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N;NA;NA 149.0608 165.7 3;3;3;3;3;3;3;3;3 149.0972_176.7 7445.1 0 109042.9 315928.2 0 256957.7 201466.1 0 68314.9 0 732760.5 134953.1 68613.6 93735 0 269695 69385.5 198322.2 166205.9 168238 199458.8 295328.7 59665.1 194543.3 280010.8 381003.7 271532.2 508197.7 203344.9 377646.6 193438.7 130205.4 252617 0 72971.5 116510.8 298219.7 210041.9 0 291378.9 7149.2 310598.5 89898.8 79526.2 120738.2 0 178702.1 45497.6 229165.4 456332 450472.9 0 246679.5 99291.2 0 192296.7 0 205210.5 188207.5 364347.6 121400.2 481790.3 188767 439219.2 27216.4 51511.7 319578.2 36173.7 269391 283310.1 237720.4 153315.6 280679.2 63154.9 232827.8 359075.2 81599.3 141541.1 131840.2 127758.6 278425.5 47605.7 326623.8 112400.2 202755.3 155159.4 79893.9 81906.3 167942.8 192124.5 209011.7 392029.7 0 344251 133201.3 237102.8 322445.5 401752.8 1433.1 73902.8 239878.2 142698.9 49792.7 281145.9 63282.9 773960.1 92476 204118.7 87308.2 366798.5 50442.7 308302.5 242335.7 153991.4 243747.6 87008.9 221120.9 384932.7 209359.8 124213.2 313309.2 144192.2 532786.4 237395.4 224697.7 261690.1 226450.7 74097 242148.4 310328.6 208158.3 351492.6 0 93677.5 239052.9 496324.7 244273.7 69472.4 0 7797.4 0 116783.4 135085.5 34189.8 210115 123721.4 197265.8 241625.3 284942.6 177921.8 104091.5 0 172939.2 304.7 0 103743.5 37596.9 365405.6 0 167470 292995.6 176519.4 366719.5 103925.1 580689.6 111236.7 179588.9 261972.2 291241.7 167652.5 224768.6 127789 17159.3 114644.3 123242 336769.3 420712.4 93605.7 397075.7 149771.1 215450 0 323861.6 413824.8 69850.1 262865.2 285668.8 217710.1 36486.9 220048 141784.3 117577.8 327932.8 240700.2 457400 161737.9 251994.5 368079 423483.2 158415.8 164262 152469.7 136711.1 94290.5 183944.5 159899.6 160738.1 93652 137608 210202.7 203678.2 140142.6 140923.1 211927.8 142552.7 316656.3 157840.2 111535.7 153575.8 161014.3 125228.2 206873.8 167107.2 137171.3 669097.8 187619.7 200900.2 183340.9 280408.9 223914.8 109405.5 1551981.1 108325.6 191950.6 150787.8 185144.2 147459.9 199011.1 216571 119059.7 183644.1 178587.9 139638.8 115499.2 151013.5 174791.8 220882.9 149.0972_176.7 C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025 (-)-Carvone;(4R)-Carvone;()-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;(-)-(4R)-Isopiperitenone;Perillyl aldehyde;Perillaldehyde;p-Cumic alcohol;Carvacrol;Chrysanthenone;(-)-Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;(-)-Umbellulone;Verbenone;()-(S)-Carvone;Carvol;()-Carvone;Carvone;()-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;2-(1-Methylpropyl)phenol;4-sec-Butylphenol;4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;3-tert-Butylphenol;4-tert-Butylphenol;Butylphen;4-n-Butylphenol;p-Hydroxybutylbenzene;4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol;Eucarvone;Safranal;()-Menthofuran;(R)-Menthofuran M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N;NA;InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N;NA;NA;InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N;InChIKey=OIGWAXDAPKFNCQ-UHFFFAOYSA-N;InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N;NA;InChIKey=YGWKXXYGDYYFJU-UHFFFAOYNA-N;InChIKey=TZDMGBLPGZXHJI-UHFFFAOYNA-N;InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N;NA;NA;InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N;NA;InChIKey=KMRMUZKLFIEVAO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N;NA 149.0972 176.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 149.0972_90.4 737177.6 0 569899.8 646153.8 0 97617 157343 164957.5 84215 0 708164.2 91266.5 110522.3 21820.5 0 69169.1 0 100912.5 197200.7 56905.9 90655.4 125990.5 21691.3 10991.8 0 674094.1 1039748.4 140856.5 238758.6 14718.9 113801.2 0 210886 24071.2 28571.7 451307.9 10990.7 0 145870.2 286575.5 12235.5 276495.8 151877 119880.8 0 0 175114.2 0 718762.4 683675 0 0 806968 690620.2 0 141297.4 0 0 252388.4 196174.1 166965.1 2930.4 0 0 0 95833.1 215178.8 11249.5 0 135023.9 159775 0 160918 477594.5 854039.1 843766 0 0 251354.6 0 191308.7 69517.5 0 258935.1 56100 246461.5 112104.1 0 179491.1 0 38229.2 271708.6 0 322999.7 99785.4 253997.3 86898.2 718980.4 644993.9 0 135632.7 654424.7 665684 231775.6 0 1920860.2 0 0 61969.4 202008.9 102723.7 66554.9 189553.8 125998.7 0 7469.1 0 0 0 49539.2 0 0 2456281.2 548074.7 91570.8 0 0 326522.5 190765.6 0 61116 122003.9 128867.5 299949.1 59623 196849.8 79144.3 0 0 98790 111849.4 128684.3 77678.6 14612 0 0 778391.4 824114.5 0 320748.6 714007.8 557346.2 286303.9 117440.5 0 0 184385.7 31738.2 22668.6 0 19337.5 294173.9 0 159286.4 0 0 112788.8 80120.7 68717.1 223989.5 0 0 0 682882.6 600419.5 0 131409.7 182301.9 279688.2 419969.8 381671.5 107532 0 0 212653.9 0 690635.1 49223.5 728563.9 0 0 0 57846.4 89413.7 746730.5 145968.7 1037203.5 704578.6 25051.5 0 4090.8 6910 0 0 0 0 0 0 0 4588529.7 0 0 25955.8 0 750073.4 0 0 0 0 0 0 0 9865.1 3784.8 0 0 0 523890.6 76577.8 0 0 243432.6 0 0 0 0 0 0 6246890.9 0 0 0 0 0 0 177337.9 57351.3 149.0972_90.4 C01767;C01868;C01951;C02289;C02485;C02576;C06576;C09840;C09843;C09868;C09884;C09908;C09911;C09913;C11383;C11394;C11939;C14130;C14138;C14139;C14188;C14200;C14464;C14741;C16955;C17062;C18025 (-)-Carvone;(4R)-Carvone;()-Sabinone;Piperitenone;Isopiperitenone;(-)-Isopiperitenone;(-)-(4R)-Isopiperitenone;Perillyl aldehyde;Perillaldehyde;p-Cumic alcohol;Carvacrol;Chrysanthenone;(-)-Chrysanthenone;Menthofuran;Pinocarvone;Thymol;Umbellulone;(-)-Umbellulone;Verbenone;()-(S)-Carvone;Carvol;()-Carvone;Carvone;()-Chrysanthenone;Myrtenal;2-tert-Butylphenol;2-sec-Butylphenol;2-(1-Methylpropyl)phenol;4-sec-Butylphenol;4-(1-Methylpropyl)phenol;1-Hydroxy-4-sec-butylbenzene;3-tert-Butylphenol;4-tert-Butylphenol;Butylphen;4-n-Butylphenol;p-Hydroxybutylbenzene;4-Isopropyl-3-methylphenol;4-Isopropyl-m-cresol;o-Cymen-5y-ol;Eucarvone;Safranal;()-Menthofuran;(R)-Menthofuran M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ULDHMXUKGWMISQ-SECBINFHSA-N;NA;InChIKey=HKZQJZIFODOLFR-UHFFFAOYSA-N;NA;NA;InChIKey=RUMOYJJNUMEFDD-UHFFFAOYSA-N;InChIKey=OIGWAXDAPKFNCQ-UHFFFAOYSA-N;InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N;NA;InChIKey=YGWKXXYGDYYFJU-UHFFFAOYNA-N;InChIKey=TZDMGBLPGZXHJI-UHFFFAOYNA-N;InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N;NA;NA;InChIKey=ULDHMXUKGWMISQ-VIFPVBQESA-N;NA;InChIKey=KMRMUZKLFIEVAO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SGAWOGXMMPSZPB-UHFFFAOYSA-N;NA 149.0972 90.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 149.1336_99.2 304287.1 248607.6 472926.5 498083.3 554023 940309.9 577369.8 426758.9 635630 1147079.1 709103.7 592459.1 436427.4 250951.4 356554.3 468458.5 474525.3 712392 742601.7 1013517.7 872976.9 928189.8 538802.6 713654.6 593093.7 483355.8 574428.9 450992.6 1155690.5 870575 534590.3 773372.7 1102408.9 557047.2 696480.7 676722.1 1011379.5 578075.5 303266.2 809820.8 327551.9 782880.2 684592.8 614155.7 815077.1 655851.3 630988.3 330585.3 420901.1 337808.3 323720.6 417329.1 563733.8 593508.2 793551 444689.6 790499 926383.7 624949.2 334742.6 635369.3 808375.9 198671.7 523183 574131.3 1154810.2 439892.5 538741 791032.1 1164300.8 579866.5 963348.6 861598.2 612419.5 541748 483264.4 572956.5 735770.6 673206.1 904756.3 628617.2 565529.2 915834.8 302739.7 980559.5 297452.2 1014771.6 574999.1 386428.6 898615.2 413606.5 564491.1 364221.1 284061 413257.3 600301.1 757102.9 385986 362620.2 287142.5 327001.2 403557.8 385715.5 427819.3 993655.7 614989 789988 515547.7 1068757.7 788416.3 698332.2 338516.8 983041.1 380521.1 1256026.6 595721.3 1012984.9 596208.3 437166.6 849716.4 200478.3 1042383.7 612530.3 372694.6 801870.7 763252.4 710984.3 498529.4 665178.7 498213.5 287054.6 903516.1 905322.1 437566 362608.3 594863.7 584455.8 0 800213 761004.1 591966.9 798690.3 186738.3 463118.4 826949.2 826799 500821.3 497449.7 382249.6 446849.6 477111.7 417628.3 500402 334927.3 1655836.3 374757.4 507228.8 463677.4 475517.4 527922.7 526462.8 739198.2 518623.8 941855.3 799299.8 1019723.3 1116079.4 755257.9 433966.9 425652.1 650281.5 466117.5 414035.6 495321 416003.8 575208.8 701665.5 375959.3 818304.1 673951.4 602379.4 422075 629728.1 763967.3 712130.4 517743 974726.6 509546.7 458038.4 507088.9 514437.7 454824.2 805944.5 805107.1 1082020.8 423279.5 605280 616324.1 404346.1 391875.7 452292.8 432392.2 828486.7 659982.4 702104.3 725032.8 618231.1 559520.5 837316.8 493902.5 524837.7 554929.7 707279.4 553903.3 785969.4 691316.5 1830127.5 797707.9 451814.4 891506.4 770371.7 766996.6 439321.6 415303.1 704852.5 644360.6 608794 566753.4 347815.7 396385.5 984350.5 508539 446884.3 408284.3 0 791624.6 379838.1 543308.3 608655.2 690977.2 347709.5 839476 563127.8 409911.7 442308.6 403936.8 435305 149.1336_99.2 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M-H2O-H Unique NA 149.1336 99.2 4 150.0019_190.7 1597934.6 1226083.4 1590955.8 1098149.6 1599807.6 705494.2 1478921 1159184.5 1713211.1 2284913 2125463.2 1447783 1032792.5 2305536.7 1346367.2 2276057.7 1937271.7 2231680.1 1787257.9 2196154.9 2338423.7 2504754.3 1976316.5 2600501.9 1018045.3 2168605.4 1313532.6 2139355.8 2365341.8 2511983.6 2743496 1280969.6 2709617.3 3047409.3 2955032.6 1047542.5 3124056.1 3166071.6 2973310.1 3000069.5 2988059 1928000.8 3572560.4 3210270.4 2749820.6 2040875.4 2701855.7 2855845.1 2747031.5 2492083.4 2791122.7 1628925.4 1729643.4 1171518.7 1821237.7 1239474.4 1680593.6 2041671.5 2252221 1057888.3 2001451.9 1946297.6 1374193.3 742637.6 1610001.9 1438728.5 1313202.1 2243152.4 2220127.3 2906492.1 3021829.8 3754699.6 3772898.7 3799114.1 2093106.3 1807626.3 2003472.5 2597486.8 1988870 2849742.3 2275786 2261283.9 3310911.5 1006624 1980156.9 2579279.2 2433836.7 1568291.3 1668039.3 2963932.8 1818771.1 1115433.2 1952673.8 2937537.5 2330832.1 3233857.2 2946744.3 2349679.9 3634517.5 3957346.6 3809393.3 3951921 2881181.2 4365382.1 4767665.6 4000718.9 3302248.9 1102082.1 2352219.4 1588119.5 2116708.1 1744233.5 2008980.9 936539 1500792.7 1844266 1971021.1 1811044.5 2025832.5 2233905 1982828.6 1704201.9 2163011.1 1868251.2 1869865.9 1570860.4 2187502.7 1291806.3 1618158 2037577.6 1918424.8 2155055.9 2074735 1880757.7 2108342.7 1728623.8 1778596.4 2209990.5 1986941.4 2055195.9 2156091.5 1978577.2 1647642.6 2169329.8 2200790.2 1712989.5 1137913.2 2113328.6 1458135.6 1061932.6 1308121.5 1575648.5 2308425.7 2356770.1 2233019.4 1695646.4 2207971.3 2467504.7 1469570.7 1933893.7 2367223.9 1464230.4 2460328.7 2056619.2 2084828.8 1811130.2 1386709 1648476 832960.9 2140716.3 1986159.3 2361159.4 2085793.1 1859697.7 1744843.6 408684.7 2747890 2490680.6 783858.5 3117090.5 3168496.3 724469.3 2312674.8 2667060.5 2931486.1 1867445.7 2818115.5 1872457.3 3933719 3341269.3 2686094 3859539.2 3303666.4 3046717 1939074.9 2986183.2 2334276.9 2259470 2781206.8 900086.5 929967.3 1455663.8 1514020 1820802.5 1500170.7 1319191.5 2261159.5 2342623.6 2338888.1 1391153.9 2672093.3 2198708.5 2081881.8 1847263.8 2534931.6 456151.7 1778058 1322749 2177746 1661926.2 3507992.6 2499812.3 3286872 2677698.5 3210966.2 3014008.5 4334387.9 3226118 1606718.8 2945225.2 1980365.9 1941848.6 2029738 2563032.5 1997783.5 2137454.3 1032020.4 2017395.1 3443460.4 2416386.2 2786341.8 3314005.9 2729874.7 3529712.8 2191916.2 1642871.1 2393813.9 150.0019_190.7 C16285 Thiobenzamide SS-dioxide M-H2O-H Multiple NA 150.0019 190.7 4 150.0019_294.4 759302.1 341198.7 909525.6 1154385.1 1122056.5 1451747.7 581629.6 944284.7 1483737.6 995093.4 1594139.8 1897107.5 603073.1 489986.7 1131533 844862.4 736297.4 761612.4 594972.1 655754.1 405935.3 627989.9 725803 542512.3 595212 994508.7 439067.6 1405482.9 717989.9 1475767.7 489172.9 843892.2 1096209.1 1494241.7 677372 302002.8 1124717.1 1447353.3 674413 294975.8 702590.1 1075204.3 585990 959578.2 326016 384601.1 1669197.1 850583.8 356440.1 699573.9 1581447.1 471371.3 834764.6 1095038 499829.5 481729.3 635558 530710.5 699111.8 620955.4 651047.1 1288029.3 577830.8 569842 786115.7 701458 486515.5 1046200.8 1338207 993232.6 831388.2 1826393.2 1203763.3 1109613.1 2567962.8 683266.5 729738 719262.2 663191.6 555005.9 721433.8 499811.3 985175.5 634153.1 406966.1 740479.1 1234979.2 470825.9 1061429.5 703000 822480.9 385070 862698.1 1401362.8 771789.6 1278367.4 641234.6 1201921.7 1850047.9 1156928.3 1519455.1 1481258.2 1476460.2 1432569.3 1068181.1 2432831.7 490721.6 452877.4 900243.9 833940 407828.9 928380.1 965351.4 680474.4 751261.9 494940.4 673920.2 542864.4 557468.1 727717.4 515025.5 798103.4 466462.5 513484.6 886847.3 1272588.7 825639.1 451479.1 978660.9 983345.7 765548.9 921265.3 704807.5 936295.8 432089.2 482001.8 990741.6 1438484.2 506388 369420.9 1524413.5 830205.8 593144.4 606929 416939.1 1460972.8 852477.1 841069.9 539705 420909.5 724947.3 921022.9 400403.3 580203.5 646282.1 747812.7 338454 443217 457716.8 605026.1 973427.7 560307.7 386893.2 473187.3 2497938.6 726136.5 1195923.7 627244.8 711278.6 465500.6 940673.2 615854.3 1049542.7 1656164.1 773998.8 797578.3 1505856.1 1745215.9 650645.2 562572 834073.6 726972.3 732849.2 1193150 1752003.5 1057440.9 656157.9 813342.6 807532.4 1043438.9 633101.3 1205354.2 906494 1044197.1 1087301.2 1203987.4 1432402.8 809262.6 663535.9 1610702.8 586307.1 1072452.7 2213401.7 918493.8 636375.6 1693427.2 1120867 1072832.6 497317.5 669582.3 730765.7 1174677.7 545509.1 822360.7 1008400.7 1380859.7 1425166.9 263768.2 535058 1767339.6 833934 636053.3 548983.6 664330.6 621424.9 569330.4 1338536.1 1180815.2 771125.9 606850.5 1043413 996096 620654.6 1154641.2 318013.4 1032557.1 443223.3 1368403.9 1291876.8 770332.5 443986.9 548910.2 490758.4 776536.9 282635.8 788410.3 583414.1 150.0019_294.4 C16285 Thiobenzamide SS-dioxide M-H2O-H Multiple NA 150.0019 294.4 4 150.0561_162.5 421036.8 436713.3 494241.5 576377.6 511782.6 565791.6 402974.2 415516.3 399190.7 417047.3 219035.6 237213.1 190146.8 269991.4 347771.5 342372.8 244239.7 324260.8 338900.3 181478.9 267156.8 347820.1 244837.1 309352.8 259751.9 507762.8 575533.2 487699 371455.7 351331 267667.7 339925.4 244675.1 295422.2 526586 264873.4 435124.1 427539.1 401056 322950.4 434387.7 367758 370560.4 221782.8 375834.7 295556.6 281110.1 436211.6 369443.4 470863.7 413867.3 328147.4 544204.5 449707.3 458660.5 359708.5 387763.1 315882.6 347902.7 369326.3 379179.8 462199.3 402461.8 324050.4 361759.6 453585.6 230224.7 381168.9 293487 387244.4 277776.9 376545.5 332221.6 375142.3 592932.3 442584.7 576751.4 365995 205021.2 463593.2 191828.6 302819.2 443153.9 208997.5 451579.1 340880 407911.3 326635.1 410224.9 386371.5 234402.1 157920.5 308794.9 319438.9 485012.7 331667.7 106689.7 445211.3 549231.5 385540.2 458720.5 389841.1 684189.4 413158.6 380177.6 629048.5 277722.9 282803.9 355091.7 514286.6 475030.3 382751.5 309801.9 357299.6 310671.8 281380 359037.9 377194.8 418516 375001.2 299072.4 410054.5 196573.9 409124.9 379377.5 361495.6 362462.1 287167.4 428698 399426 271765.8 332609.3 304704.8 278796.9 478477.5 180103.5 430286.9 356375.1 375905.5 294548 393845.5 372234.2 288169.7 126869.6 308077.7 333364.4 278388.4 601766.4 461694.4 331900.9 409934.1 282412.4 562764.8 376261.6 562783.3 422971.4 323070 341277 389530.6 226963.5 494187.7 508657.8 253584.2 349013.2 563574.4 253705.4 281003.1 432931.8 350064.3 391009.6 346208.4 448335.4 408858.5 436915.2 471733.9 445379.6 354264.5 367090.7 336006.5 389201.2 187021.7 480664.3 204192.9 359921.9 400813 409825 249567 276811.5 278889 465675 189474.9 245854.9 250481.4 496493.5 125920.1 385436.8 459557.7 455665.1 431391.9 378779.2 423866.6 253375.4 428831.1 192598.8 295938.8 339279.6 235843.8 171404 373130.6 437939.8 519243.4 259182 351602.2 361896.5 469507.2 531936.7 514711.5 434646.2 361301.4 473464.5 274879.8 337440.6 340646.4 540752.8 515412.7 547163.6 212830.1 507627.5 417177 440332.2 217412.6 392721.1 413660.5 506905.7 328525.1 254363.2 194879 256348.9 416056.9 341255.9 331343 387346.8 227433.6 330025 380519.1 381144.5 517113.3 150.0561_162.5 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 150.0561 162.5 3;3;3;3;3;3;3;3;3;3;3;3 150.0561_83.9 704120.4 492986.3 600490.2 334763.9 426308.6 422686.7 372934 307371 349415.1 290619.3 278712 410452.4 274974.8 370315.2 344944.9 318378.2 324768.2 301374.1 419342.5 177468 255883.4 318029.6 203213 376326.3 178341.5 392079.7 448836.3 575895.9 467978.8 568923.9 344147.3 218791.2 258949.4 364025.6 631255.9 418705.3 304783.4 269996 355365.2 310081.8 447635 341670.8 532410.4 308220.4 28432.9 478610 261135.8 200988.1 273775.1 194485.8 295106 381412.8 128059.1 385665.5 594223.8 214699.9 174376.1 366972.8 520928.9 310105 41133.5 367837.4 305894 478190.1 449045.4 589276.8 350350.3 160814.4 219415.1 553935.8 363381.3 455142.7 355056.2 423611 228881.5 387925.7 538544.6 471453.4 443626.3 251627.1 348386.6 466496.5 435642.5 443305.3 121055.6 512437.2 314851.5 308677.3 279158.2 419991.8 423857.5 428362.6 313981.8 284618.2 330467.9 108903.2 511638.2 220190.5 262127.7 353557 255481.4 286820.9 271141.8 631837.2 317314.3 159562.4 668005.4 406254.8 324283.9 413362.2 448662.4 387036.1 811234.4 384289.3 536998.6 334612.6 467487.8 358527.2 530278.8 292604.1 480738.8 355409.8 366960.4 196127.1 378417.1 416248.1 365081.9 375043.7 268679.5 169697.1 375432.6 201416.9 133761.2 327071.6 431595 203112.4 314210 305062.5 382368.7 363343.4 189085.7 393667.5 458940.7 355454.1 427533.7 222252.2 298912.9 277320.4 225219.6 195858.8 314605.9 281193.7 533155 461545.2 134594.8 304824.9 398797.9 400298.8 335008.8 478339.6 458101.8 47366.5 172984.7 556967.3 400803.6 526428.2 340388 271509.2 365014.9 333760.4 356622.1 297459.3 288967.8 294078.6 337913.7 663851.9 235836.5 447176 121172.3 280363 391825.7 334461.2 317430.6 633125.3 439520.9 282720.6 524858.2 358673 228032.7 158089.1 343983.4 494040.7 408215.2 396909.3 418084.4 463655.1 586042.8 201887 282505.3 237502.6 211225.7 258688.8 662011.9 517810.1 367047.7 413396.8 443710.9 387176.2 401574.3 277563.9 588798.6 481391.3 417117.1 292575.2 165828.9 432388.9 165092.6 282207.7 508544.4 280480.9 428382.3 214275.4 201868.9 232063 531295.7 249039.1 400358.3 349215.6 254162.9 331641.3 500084.6 419374 430299.3 303093.8 384259.2 211116.2 428214.1 210363.8 366085.1 307387.7 362315.1 233316.3 378980 274604.4 194367.3 328193.6 788760.1 150.0561_83.9 C02709;C03005;C03522;C04350;C04353;C06804;C07301;C16571;C17755;C17756;C18623;C20634 N-(Acetyloxy)benzenamine;N-Methylanthranilate;N-Methylanthranilic acid;2-(Methylamino)benzoic acid;N-Methyl-4-aminobenzoate;(E)-4-Hydroxyphenylacetaldehyde-oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;(Z)-4-Hydroxyphenylacetaldehyde oxime;Acetaminophen;Paracetamol;(R)-Mandelamide;2-Amino-3-methylbenzoate;Dopamine quinone;2-Descarboxy-cyclo-dopa;Indoline-56-diol;56-Indolinediol;L-Phenylglycine;Phenylglycine;O-Methyl anthranilate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N;NA;NA;NA;NA;NA;InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N;NA;InChIKey=VGSVNUGKHOVSPK-UHFFFAOYSA-N;NA;NA 150.0561 83.9 3;3;3;3;3;3;3;3;3;3;3;3 150.0593_19.4 299582.2 818809.6 0 1382674.5 0 0 1298033.9 0 1139406.6 1339992.7 0 0 552890 716526.6 0 493247.1 1213315.4 999166 0 251747.3 1690331.1 1015861.7 418442.2 974226.1 373408.7 0 0 0 349774.6 1112330.8 1538363.3 343240.9 416540.1 713309.3 0 880849.4 1085853.3 315673.2 798116.8 1589271 212922.5 0 198355.4 143411.6 0 0 0 0 0 0 0 411758.1 0 0 322260.7 310514.8 317896.5 296681.8 349052.8 337797.8 367790.3 349743 403050.8 306030.9 348435 401748 351752.2 365467.1 483703.9 421086.4 335566.1 378633.4 342051.5 386299.1 2921230.4 437610.7 414694.6 546213.1 444998.7 439770.6 445715.2 611552.1 678194.9 447131.6 350082.3 365923.1 371063.2 373443.4 392073.6 293904.8 391309.8 349530.2 336352.4 364033.3 375030.1 361893.9 344409.2 339111.4 348613.4 3587082.7 558209.5 196619 214250.3 218833.9 511453.5 354175.2 656736.1 514071.9 422729.2 680489 554926.1 517595.1 465192.5 492206.7 633265.1 389043.5 376922.5 180005.6 201846.9 156804 223027.1 494836.1 232878.6 751343.5 443241.3 350192 828876 323478.8 229966.2 650512.5 270274.3 241526.9 514758.9 394579 426388.7 165701.7 284637 0 199156.7 899974.2 587818.3 265474.2 672428.8 403987.2 483119.7 731902.2 514862.9 723858.8 3384167.2 505377.4 530166.6 0 0 587606 1181657.5 0 817822.3 111717.2 200931.5 485135.1 234690.4 436252.5 193017.8 153422.6 129683.6 966453.2 306527 337989.1 160711 482790.7 356584.7 240619 431885.3 0 0 280956.6 665646 608237.4 397439.5 823411.4 518747.2 429392 272317.4 443886.3 536623.2 333615.9 476835.3 374067.7 1038169.6 596666.1 409264.8 554212.3 461075.5 452910.7 452108.7 432570.2 774077.2 1824711.2 885713.4 388786.7 328357.8 316273.2 521104.3 283100.6 412672.2 379550.7 508541 539340.3 430709.8 473854.2 490253.2 418988.1 516250 516071.7 479559.7 531894.7 439770.3 423743 419572.1 381921.3 442662 486594.7 1637463.6 3997050.5 571601.6 479119.2 428978.8 477687.1 345371 461860.7 369441.2 318774.7 265969.7 261393.5 0 327778.4 703703.9 357277.4 225910.8 338493.8 243207.5 261058.9 265021.3 252257.7 298326.4 362872.4 0 150.0593_19.4 - - - - - 150.0593 19.4 4 150.0641_46.9 0 0 0 0 0 429619.5 356804.1 496761.9 1489942.3 218535.9 0 407846.6 53104.1 519333.3 0 311247 1413793 0 987733.8 560472.3 1359803.6 1254455.8 68569.3 667145.4 333793.4 0 0 1767444.7 992609.5 389610.5 200306.8 426149.4 172048.2 1898957.3 408414.1 1353110.1 460337.3 450220.4 2068085 160041.1 0 273523.7 0 366587.9 245385.7 878689.3 499828.5 1387870.3 0 0 1513500.6 822129.4 0 2127538 121300.1 452464.3 714672 313065.5 364258.7 457799.9 140993.3 414376.5 523922.2 414429.2 170725.6 150814.5 886798 46537.1 378953.3 182360 2105138.2 780202.4 310607.6 424121.6 2401144.6 2310429.9 709562.6 464829.9 333356.7 804779.2 588987.4 1181472.5 365350.8 555843.4 793397.5 502436.5 281816.5 240856.6 624743.5 1151816 920050.7 1436304.2 1401130.9 393999 580778.6 508529.9 922806.6 0 2542955.6 1158036.4 2225581.2 1430080.6 1763905.6 1203698 418774.5 607815 853068.4 454742.3 425230 511840.6 318843.4 0 369866.5 406291.4 356213.1 268465 219130.3 400400.3 580676.8 409912.1 442622.8 412563.9 549554.3 3382095.7 184072.6 345462.7 263594.8 677180.9 342027.8 216893.2 491690.7 1045752.1 702927.6 1910841.7 459832.2 1170756.4 917954.1 0 429056.7 515129.5 368304.5 674870.7 279774.3 1779814.9 767720.4 313835.2 0 0 1207714.1 265624.9 0 0 1277060.3 859171.1 916351.8 0 320472.6 343208.2 357833.8 1433765.6 247389.2 379162.2 93209.8 1348874.3 2545151.4 0 222123 0 186500.9 214448.8 1418524.1 2250570.1 384901.2 0 0 540631.8 243040 761759.6 466281.9 0 364605.5 561626.7 0 351979.8 286886.1 0 203679.1 2123020.2 588570.4 670406.6 366647.1 705671.7 0 203405.3 910516.9 661527.5 1025529.1 0 1694717.6 297238.9 0 0 0 0 0 0 1168147.3 503656.9 486984.9 283372.1 1210005.7 714914.8 364559 73421.7 1192484 401002 279526.1 116941.2 94008.8 1447989.2 1483956.9 1047732.3 2078880.4 0 1136449.1 611702.4 2481860.4 431938.4 185154.1 505120.1 1753871.7 849208.1 343733.9 178648.8 390309.4 222882.9 392389 333759.2 0 351498 410882.9 288526.9 1803531.8 1234470.9 913067.4 444008.4 0 150.0641_46.9 C02647;C17729;C19778;C19782 4-Guanidinobutanal;Nicofetamide;N-(12-Diphenylethyl)nicotinamide;(R)-Piperazine-2-carboxamide;(S)-Piperazine-2-carboxamide M+Na-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 150.0641 46.9 4;4;4;4 150.1369_96 0 0 0 0 78953.4 118341.6 65691 169437.8 79111.8 117661.4 197213.1 43948.1 0 0 1594301.8 279365.7 348937.3 364759 318106.4 108873.8 86101.5 117567.8 101921.2 93130 98792.9 0 0 124085 99789.8 128133.7 92218.7 113982.8 79014.6 0 65076.6 106165.3 198482.7 160265.5 198679.7 113839.6 45151 46379.4 111574.6 95657.7 56258 50072.9 86303.9 0 0 0 0 579964.6 0 0 516980.8 0 415159.3 0 0 0 519866.7 0 0 580330.8 0 2567.5 0 421377.1 32997.7 13096 0 136266.8 0 0 0 0 306200.2 0 385407.2 91422.5 190153.4 519543.7 6322.4 0 0 0 5355 50785.7 0 11276.5 0 46012 0 0 100717.4 0 0 0 204445.9 0 0 673543.3 0 231966.7 572874.1 199898.6 81106.1 0 188017.4 115966.4 106281.9 0 87789.3 0 234194.7 0 278978.4 100544.9 0 146600.2 0 141707.1 88778.4 0 142394.9 98277 87855.4 41559.3 71722.2 60313.7 0 187977.8 182733.6 0 0 74222.5 74802.4 0 114448.7 96325.7 0 96217.5 0 264286 33794.5 128345.9 0 0 0 0 0 0 0 0 134479.2 0 0 36577 0 0 0 71607.2 206483 75280 210409.7 63959.3 109134.3 267114.8 0 0 84001.6 0 0 0 0 1403046.7 276995.1 0 85397.4 0 0 0 105505.4 0 78529 0 143581.8 259733.5 52193.3 0 55251.7 47208.2 97785.5 90801.4 0 0 0 220721.1 0 0 0 0 0 56290.2 213386.3 45511.9 41801.9 183008.5 65528 19428.6 0 0 709132.8 0 153167.5 86263.1 205959.5 54230.5 0 47557.7 0 37901.1 0 0 16357.1 63406.9 0 94155.8 0 0 112470.8 0 0 0 0 101130.1 0 701883.2 0 552695.3 0 94955.6 0 0 0 0 0 150.1369_96 - - - - - 150.1369 96 4 150.8527_25.3 4651334.6 1119345.9 0 3687050.4 2046929.4 0 0 1416346.8 2697354.4 2275233.1 3582078.5 2990407.4 0 709724.1 1615988.6 1453168.3 2923740.1 0 1004929.1 805092.6 2657607.3 1598130.2 1521036.2 2446197.2 0 2505380.6 0 1488510 2071506.1 1709930.2 2417863.8 3299789.6 1272050.7 2274724 1482592.9 2630686.7 2087008.1 4066347.8 2949940.9 2048678.3 2717422.5 2225941.6 1696687.5 3055551.3 2881094.4 1652299.1 2232231.7 0 0 4257578.2 821936.2 0 3857913.4 0 2590211.4 3576803.4 2292018.7 2698489.6 1720936.3 0 2077536.9 3412482.8 1478393.7 1353439.2 1853884.1 2136181.7 0 3312913.1 843817.9 2099802.2 3452532.7 1787089.1 2789273.6 1715671.5 0 0 2303661.2 1574146 2307807.3 3654758 3368246.5 2121138.5 690998.3 3295642.3 3831193.7 2844633.1 970999.8 2404732.6 2993472.6 1543756.8 1540848.2 1716144.5 0 2387979.7 633365.8 3160754 3231941.2 609515.6 1850029.4 892200.7 4313355.5 550741.5 716709 2939337.6 3570899.4 2427905 2524564.6 2354125.1 1818659.5 2812906 2822641.1 3483229.1 1276595.7 3058771.6 1782779.7 2989377.2 3191724.5 0 0 370742.5 1972078.3 1812635.6 3014012.2 1918982.9 2683274.1 1555503.2 1472799.1 0 3468124.4 0 2361874.5 3349724 2644666.6 2328427.7 0 3014942 2551725.3 0 2605727.5 1689918.5 488352.3 2059166.3 2809250.2 1902300.3 1697327.6 1882573.5 0 661359.7 3435232.8 5387782.9 1985265.8 1784366 3982328.1 2197129.1 1977813.1 2292578.3 1904485.8 2530664 785230.7 1429197 1814172.3 2509904.8 2228552.8 2101125.3 3226801.8 0 1040472.7 1742809.5 3638755.7 2952681.7 1833922 909695.5 0 900003.8 2210297 1490290.6 1814505.3 2359848.7 2278421.3 0 2945631.3 0 3877288.3 2571106.2 3115658.5 1125882.3 2583146 1888910.1 2995065.5 1188766.2 0 3327243.6 1596490.3 2790653.7 1234323 2406915.3 2032246.9 0 0 0 0 3002413.4 1053930.7 2445433.3 4362051.8 1382587.6 2157297.8 3244999.7 2225618.1 1939958.7 0 2738759.6 1339632.5 3265343.1 2038852.7 3166152.1 1716846.8 2683603.8 2815181.1 3174298.5 2643681.3 3818122.5 2170745.9 3291653.3 1295003.2 2310318 3763276.2 3423763.4 0 1312391.5 1124859.5 2292496.2 2324298.2 2941644.7 0 1752740.3 0 0 1763411.5 1557338.1 0 628993.4 1259623.7 0 866890.5 856598.9 2345132.4 150.8527_25.3 - - - - - 150.8527 25.3 4 150.8867_26.4 195385027.6 69396631.6 100341172.2 99770518.9 157645978.5 133737891.9 205432522.1 164040190.1 179099310.4 182254364 212017489.1 177238127.3 184875595.8 200936180 225180683.8 200409159.6 176043249.7 172242097.7 209202378.8 188297896.2 197335523.1 151790374.3 191263500.5 214841207.9 203642430.4 100923533.4 88017902.8 165582198 157238590.6 200882284.1 194511732.6 201152372 214136163.4 229584423.2 159759923.9 176084289.4 204137755.7 159548166 186326474.4 206763912.7 228611169.5 187839739.9 213613373.3 146009935.7 182896363 184408122.5 158669218.3 137626126.1 102476930 88696273.3 65862077.2 73100457.1 109248681 95309060.3 198918860.6 228957285.4 181972275.1 175191111.3 193227553 137898664.5 170961339.1 238133942 184586302.3 174323885.2 177265162.7 205508202 153236393.5 197232827.7 194954114.5 170282105 210324491.2 180405638.7 204039182.8 209259325.4 84329846.3 94704998.9 170266825 172742631.5 188655284.3 181656445.2 197840352.4 185237911.7 194101838.5 200394598.1 175891255.4 177646667 212867762.3 182249502.9 182703442.3 162997953.5 210881627.5 199797689 168932789.5 198155270.1 181439285.1 184430420.5 183080299.2 81672421.6 86359631.6 57156327.8 92162980.6 106329430.8 95846466.7 176560164.4 143606110.6 162007669.8 171205102 171802005 140587810.6 183982186 187549630.5 176622948.5 176029198.9 193796040.4 163936355.7 190775816 191812702.9 167849908.7 162857070.8 214542616.3 207869613.6 191724992.2 216260954.7 103961501.6 218299020.5 218595717.3 206494116.4 172524309.7 192187201.5 135087192.9 162910561.4 197560240.3 196920353.6 190913057.1 172874341.3 179953204.1 170265505.5 77962181.9 170298467.6 235205889.6 190063804.7 237714568.1 204804821 171170324.2 200317670.8 227249685.1 129912711.8 152817443.9 111356515.8 67484319.4 83541495 87167526.9 199404589.6 190159450.8 138759606.3 192513379.3 129253826.6 171369249.3 166523298.6 126515638.5 155294426.4 184330161 189874387.2 223837989.4 198933015.2 136486119.1 183094008.2 198715644.4 218131825.6 206647440.1 182162456 193680186.3 207655804.9 118566014.5 97901404 223152562.1 196347231.9 210999512.6 204853563.3 179592849.9 208457625 168716497.7 160889841.4 233346701 161970818.3 174270973.2 233539648.8 196204264.4 233704281.5 210224985.7 169193604.7 173046577 214982907.5 150866852.4 213538564.8 159403138.4 137344194.8 91669590.8 71426766.6 76340901.2 90386994.9 91399399.8 209156046.7 189215308.6 164668846.7 186107998 224421005.2 166819831.1 199701611.2 175212565.6 172928463.8 193963656.4 162108986.4 206162568.3 173807015 175017708.2 222856677.9 170780586.9 150378730.6 177093488.6 196207843.9 236046656.6 95749078.9 81100594.2 175424903.8 227702662.7 246916481.1 187023398.1 201624884.8 205191761.4 219028410 172631096.6 176070165.6 178839431.2 100858702.1 205576475.2 144585130.5 143518257.6 240694947.3 210080788.1 182008867.5 215989217 168199656.4 126950923.4 123585668.5 85030779.4 169424205.1 150.8867_26.4 - - - - - 150.8867 26.4 4 150.9207_24.3 2724566.9 3491073.5 678151.8 3816951.1 3115393.4 0 0 2405300 1624174.6 1922254.7 3168364.8 2131934.8 1791358 0 2819969.7 1822769.7 2526446.9 0 2251699.2 2144813.4 2174657.3 0 0 1485132.8 2643820.1 633221.2 0 2799816.7 2543931.9 3680860.9 2751112.7 2969738 2352553.6 1408089.7 0 1366586.8 1230417.4 0 2029991.8 2668012.4 1901958.3 1875767.7 2887553.3 2749599 1708505.8 596543.5 2069040.8 0 1329988.5 429686.9 3650438.6 0 0 2641820.2 1049676.8 2126327 3607744.3 3037677.1 2543387.7 0 2507529.2 2449539.1 3950543.9 3230985.9 0 956760.4 0 1443997.1 0 1948605.3 3162261.6 1554962.4 1383506.3 1406038.9 0 0 3611473.1 3132967.4 2276779.9 720187.3 2381232.5 1998092.7 2326380.4 3216289.3 911650.3 2715026.3 2293796.6 2924076.3 2299471 1321512.2 1493093.9 2236182 0 1585036.5 2454249.1 1998753.3 2878290.6 0 996839.8 690004.6 1782607.7 4986168.5 1393254.6 2835687.9 1612075.2 1542658.6 2606936.1 2187686.5 3056428 3271125.5 2033914 3316443.2 2685042 1966902.2 2167596.3 2984957.1 3664848.9 0 0 1667938.1 1276460 1427162.9 2735421.9 0 2868224.1 1777967.9 1851363.8 0 2027075.9 0 1502849.9 0 2183706.1 753127.9 0 2989099.2 1148082.2 0 1716960.3 1870320.8 1492961.1 1864925.5 2777192 1920755.5 1413764.5 4072863.5 2219534.5 2233309 1324368.4 2227234.6 714866 1013731.8 3194987.5 1591337.9 2927859.3 1297026.1 0 3273822.6 2024987.2 2155275.7 1434621.8 3120525.4 2611264.8 2195653.3 3296867.4 1351891.1 3014303.4 2663525.2 2884339 3486222.2 452820 3363497 2263450.3 1464738.4 1279919.3 2695564.3 1621352.2 1069002.8 1949684.3 1717069.9 2521891.6 0 2501807.7 2842238.6 1996567.7 1007325.8 0 0 0 2059292.7 0 2347000 2365563.1 2557768.1 2476968.1 2664480.7 994800.9 4162370.2 0 0 0 4142426.6 3016007.2 2620822.8 2531285.1 0 1904383.6 2615468 907819.5 0 0 2087243.7 0 0 687248.5 3129557 3082850.2 0 487246.4 2186685.7 3221795.4 2103681.1 1685135.9 1332838.3 0 3374144.1 1172863.6 1669388.1 1902857.2 1737422.6 2048496.7 2614369.4 1996886.1 2870624.7 0 3074387.3 0 0 0 0 0 1091666.3 2114635.3 0 0 3348785.3 2300636 150.9207_24.3 - - - - - 150.9207 24.3 4 150.9469_27.7 1749267.1 1731334.3 1514729.8 2247462.3 259196 2288549.2 4168075.1 634817 3639998.9 788474.1 1178149.7 46311.8 1441712.2 0 4986863.9 1567373.8 1881423.4 31629.8 553877 3628345.7 142397.3 635327.3 2547138.1 2986755.5 2308682.3 1634046.1 1411685 329561.8 657652.5 785777 583414.6 498182 2080583.5 688427.9 0 310596 768476 1659577.8 959314.7 1384530.1 910738.2 3205350.1 205723 130929.3 4426520.8 1010520.2 1521883 390511.2 1747062.8 1271812.5 1328793.9 1621163 1628750.8 1661031.5 5715082.7 761818 640530.5 1193981.8 1959665.3 171803.7 2490037.7 1596267.6 1770113.4 262068.9 1800544.6 3111502.7 3601062.4 735003 1041145 933163.7 1857713.1 94476.9 2261885.2 180893 1679527.1 1546136.5 2116401.2 875506.5 410881.1 493874.7 2221261.6 1027588.7 1747293.1 484729.5 2344502.5 297495.6 5712088.9 141692.7 1006483.1 26736.5 3372689.3 102014.5 699477.9 1098078.7 507895.1 705392.7 1039207.8 1269654.8 2118685.6 1080867 3309262 1725175.7 3795068.5 258254.9 975102.7 1012384.1 307922.5 3398497.8 1610487.9 2599897.2 335840.3 865624.1 172507.5 1554100.3 391510.3 3384640.1 19569.4 135043.5 852464.9 1672480.8 4418424.7 1950402 1147342.9 1672740.4 2694437.9 0 141489.7 3356403.4 3455.7 948315.9 828778.5 810788.8 0 205633 2336062.4 1082180.9 812379.8 3113864.8 638563 2132057.1 1557815.2 1234541.3 384961.8 0 421617.7 2281340.4 2409941.6 2704363.1 1258312.3 2295371.9 4113447.1 366591.4 258884.4 1427148.5 302305.7 302987 417147.1 349038.8 288310.3 0 260152.9 0 1493164.6 0 2012756.7 1024370.6 854805.6 1214077.3 549009.7 2040651.3 0 2625803.6 1409974.5 1077904.4 1403651.8 0 1199651 1176217.5 0 520949.4 285460.9 1243564.6 0 1357898.2 713223.4 1798147 5026637.7 2581964.1 1964106.5 0 1232554.2 0 1914638.9 0 0 1154134 3499823.4 335281.3 1834719.3 1794118.6 1419903.9 1685061.6 3186944.1 0 779726.5 821691.3 0 1346979.9 554456.7 535905.3 726616.7 7252881.2 361555.6 1630194 627169.8 0 2659337.8 418628.3 681560.3 552729.9 0 2275367.3 1510694.9 1210071.8 0 1465889.5 2174586.3 2575079.7 0 833686.1 0 0 1679193.4 512033.4 450567.3 933714 0 0 0 1457968.5 381172.3 939193.3 0 527143.1 1430921.2 1476171.7 989244.1 150.9469_27.7 - - - - - 150.9469 27.7 4 150.9625_124.5 8173917.8 5161574.2 3245953.1 2235297.9 4505725.9 4196145.9 4703805 4494342.9 8782748.7 4358442.2 4078877.1 4168341.5 8338045.9 4642433 4443113.4 5725102 4282366.7 6889557.8 7269664.7 4404551.3 4218321.9 7686953.4 5787314.5 7281765.8 3512185.4 3327493.9 4251254.7 7223642.2 1856360.9 4426846.5 7834118.2 6403538.1 2930289.5 5384341.3 8310418 5156628.5 6048065.1 9835600.4 6636906.1 3509552.2 4196162.5 4556587.2 4285169.6 5665111 3860616.3 3464915.6 4820623.2 4303826.9 2665750.3 2800044.5 3602798.3 1561906.6 2752472.8 1283088.4 4086748.3 4805437.4 6294552.8 7024328.9 8513831.2 6979989.6 6186283.7 4381675.1 5590766.1 4502200.7 7213123.4 6435393.1 6712716.7 7913106.1 7843591.1 8233961.8 4924768.4 7456862.3 5054224.5 4452041.3 2676519.7 1494675.6 5371663.7 3688174.7 5228703.6 5206627.6 3976439 4046077.1 5682495.4 4180367.7 5950193.5 4628140 4708241.1 3485501.4 3672292.9 6029681.1 4633894.5 3836901.1 4694783 7737556.8 6698445.1 5085452.5 5320242.7 3912918.4 1726495.9 3363153.6 5059653.8 157487.2 558453.8 4201189.7 5562551 2636999 4310409 5781791.9 6112722 3865327.8 5938748.2 7646163.9 6869622.1 5177134.1 4764444.9 7022652.8 4342141.4 6414826 3308688.9 4428967.4 6282044.9 3873939.8 6395471.7 1024070.5 5357356.1 6312056.1 4758120.4 6444908.9 3771803.5 6893013.4 5213605.3 4996662.9 3934351.3 5025585.5 5503319.9 3709547.6 5428748.2 3981045.7 7871275.6 6834912.2 5478921.5 6483044.5 5389247.5 4608957.3 3976351.4 9352723.8 4734389.6 3433059 6308454.3 3886479.1 1130335.5 2443012.7 4525756.1 7278166.2 4060322.2 4740493.8 3349260.7 4692642.7 6865621.8 5152803 5220814.4 5011308.5 4223926.8 5065442.4 5130352.9 4489420.6 4075937.5 5914146.2 5241261.8 5572059.8 5461849.7 4150379.1 8343948.7 3426132.9 1831363.5 5287022.7 5681544.4 3798904.6 6257594.2 5838478.8 4626504.9 7537455.2 4346274.1 5692750.6 4633871.6 7563950.5 8185134.9 7556535.7 6080723.7 5112082.3 6146870.8 4230096.2 5986153.2 5554205 7860683.9 9904293.6 2125206.4 2441017.7 2660360.5 5828961.5 4478993.8 4699564.6 4587388.9 4919241 4622319.8 7199186 4454789.4 4402816.1 3209363.1 5394742.4 5963234.2 6383177.4 6877784.7 6687961.6 2759454.4 3667873.5 7338851.6 5502201 7272300.6 7403499.4 4573853.7 7324729.3 3912257.2 2738718.5 5745301.5 6416312.7 4829169.3 4665762 6377100.2 4523456.5 5202186.9 8700839.1 7736403.8 5398770.4 5387689.8 5591787.2 7837204.6 4100694 3995754.2 3612831.3 4197034.2 4376058.9 9060669.2 1708789.6 1801810.5 2223320.9 1828625.4 150.9625_124.5 - - - - - 150.9625 124.5 4 150.9804_61.8 383989.8 325579.3 485389.8 503107.4 340827.8 454960.2 356591.4 272236.2 450907.6 408283.9 434280.2 338046.5 928967 0 314680.6 259986.6 0 298452.5 700864.3 353855.8 354892.5 294200.2 289450.4 325251.8 367319.6 728191.1 551385.8 411010.9 384566.3 547964.9 355815.4 394137.4 339784.2 380940.4 300712.7 335423.7 400299.5 294338 2903994.5 220426.7 459122.2 434384.7 319737.2 265039.7 394550.9 294269.7 361190 383640.7 556190.3 514209 431842.7 689588.8 279874.5 0 580459.8 408779.2 412795.4 730228.5 695246.9 370119 173100.9 601799.3 0 508151.6 428346.1 817269.9 376508.9 345183.3 674564.7 141220.2 629316.9 568053.4 529698.1 532377.3 352143.8 279600.9 338223.7 717173.5 385228.9 229665.3 564952.4 564108.1 232935.1 709035.4 599519.2 456838.3 483517.2 384829.7 431582.1 203775.3 243573.2 663573.2 0 226732.3 314779.1 313586.7 437296.5 1067494.3 752213.1 10195.8 702258.6 319279.8 279885.4 424331.6 601350.5 974672 197739.4 59543.6 0 343377.9 437109.6 317129.1 258535.1 480816.7 185364.4 427298.2 93486.6 735151.8 105842.1 875823.8 532822.1 213006.9 1231111.3 782090.7 596123.2 829032.1 392500.5 688328.8 165639.5 0 0 136368.1 224999.1 429335.9 533463.2 628881.4 317844.3 0 648829.3 374526.2 364828.2 520987.4 276572.7 712965.1 515616.2 315660.6 776184.1 584392.9 251028.4 0 455379.1 19725.6 0 0 366266.9 0 0 0 0 0 763413 767049.3 0 0 0 0 740897.4 0 372015.7 519142 234551.5 1579844.9 0 256387.7 49918 359746.7 511974.1 159057.7 497091.1 653433.5 184562.8 783785.6 161113.1 628971.1 298317.9 385628.9 1359861.8 557962.3 259919.9 304501.9 0 135341.9 876965.3 704262.5 261721.9 128077.7 561069 354651.4 0 1605605.4 488273.4 583253.4 101506.7 279199.6 54266.4 512885.1 290063.8 341354.8 307961.4 228076.6 90609.8 366200.5 120796.8 380115.3 212159.5 0 650164 578449.3 224661.2 314408.1 446546.4 113517.9 588601.8 500070.5 491886.9 451099.1 280462.7 401866.2 311430 250351.9 430095.8 477967 241105.9 312736 0 346535.9 398428.4 376491.6 254610.7 1184507.8 854435.7 431305 690030.8 1108500 820900.5 402115 1153943.8 150.9804_61.8 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate M-H Unique NA 150.9804 61.8 3 151.007_30.4 4216864.6 314415 3719160.1 175398.5 858265.9 1043332.2 1858476.1 1238807.5 8350699.5 1028511.9 6579044 783829.2 6755047.6 2629156.5 2153487.6 4388282.2 2943916 1234381.6 4268471.5 6888043.5 7253950.1 1924774.8 1951876.5 978911.1 5111440.8 2227130.5 164045.4 4476220.7 4388986.4 7317556.5 4257308 2079649.4 6383471.5 5541113.1 2035177.8 4937824.3 1030482.9 3202063.1 1031076.7 6666555 6262564.7 675566.4 1478786.2 4089124.9 1018056.4 2262673.1 4991127.3 1594712.2 2275671.6 809040.9 685381.6 458370.7 1213935.7 1839942.9 4132437.1 4211464.2 660513.4 614123.2 1434028.9 5142080.1 2477959.4 4567518.8 4631175.9 3722959.2 2204870.1 4381093.9 3755017.5 4171426.6 2349444.6 3094301.2 3787819.7 4088719.8 3414640.6 7808351.9 364703.4 355085.2 4100087 2784858.8 3235985.3 1750882.4 7307188.4 2290170.8 2028031.7 1438524.6 2511303.7 3106858.7 2555349.4 2600620 6374688.7 2864682.1 6844765 5125174.1 6064386.1 5371667.7 1643200.3 2511027.5 13936461.4 204225.6 339978.8 309792.8 897259.6 790816.2 655673.5 3701112.6 5301830.7 4710073 3869596.5 8118707.2 0 1797306.4 6529340.2 4735229.8 5352241.2 6343853.5 775425.9 1826730.8 4290435.2 2794890 8731222.2 3182184.4 2669090.4 3437859.5 2002261.1 844734.7 594045.6 2132013.1 5640086.8 2337285.2 296858.9 1085906.1 2288881.2 8934921.2 5958453.5 2453353.6 2550880.9 9515796.3 1824143.2 462098 4075203 614714.5 2162389.4 2809436.5 2827439.6 4780029.1 2730334.5 2949322.7 1104151.7 1217524.4 1321495.4 1798027.2 265191.8 531545.5 3281332.8 2170562 282801.9 1135424.2 1713217.5 2897946.1 1888668.1 5283209.8 3322458.2 2885318.5 4022756.1 3201740.2 3756084.9 2066246 596898.3 4894349.1 7679781 2127623 3776641.9 2255222.4 2491756.3 2795463.7 820090.5 5222335.2 7838567.1 4465764 6277858.4 2261671.4 7802943.3 2369264.5 4960659.8 8998742.5 871458.9 2640569.1 6875518.1 0 6296760.3 1750137 1628664.1 1927622.3 4952696.4 2640388 8843960.6 409582.9 819832.8 701205.2 636339.4 1677284.9 1639316.5 1552831 1010592.9 4179543.1 4459940.2 968865.5 2287711.9 1461794.9 2575272.2 4287751.2 1160719.2 1212682.9 2325082.3 1156113.5 6718268.1 2763881.7 4780674.2 1817376.5 4251649.1 1773555.9 4614070.9 3191205.5 1558343.6 1743825.8 4055170.9 1184395.4 3422210.8 7202153.7 11567178.9 2199112.5 2218488.7 3463587.6 4113177.3 10663336.2 0 3023355.7 976855.8 1062691.2 4588082 2948066.3 8958947.9 1029567.4 2442311.4 1206003.8 1379538.9 1628808.1 3751444.6 151.007_30.4 C01756;C02380 Thiopurine;6-Mercaptopurine;Mercaptopurine M-H;M-H Multiple NA;NA 151.007 30.4 3;3 151.0262_25 1234916.6 3793446.2 2320913.3 2426104.3 2384676.1 2266279.9 8591680.9 4048144.7 7091481.3 3172630.4 3296332.5 5494380.4 2216384.3 1210709.3 4606899.2 7652813.3 3433586.1 2733210.5 2653174 3089054.3 2688780.7 5390056.6 3497142.5 5625765.6 3869202.9 1797178.7 13483701 2193900.9 4788088.7 8041327.2 2839362.3 3904307 2398246.2 0 1364742 2250491.3 2841233.3 1654419.7 2932421.6 2533204.2 0 2022010.5 5118432 2160799.8 3270064.6 5794015.1 2637044.9 4209589.9 6152131.5 2943136.3 4130644.8 4672548.7 3288266.9 1931345.9 4680345.2 145737.6 5921546.1 2555008 3950041 2237408.6 3300606.4 3648354.7 2451344.2 941168.5 7803562.6 2308527.5 4909593 2756783.5 2437814.6 2438674.8 4277470.3 2140428.6 8147403.8 3726763.6 1405155.9 2480572.2 2938938.8 4939746.2 4124101.8 3559472 6800993.2 1311711.1 5959110.3 2811121.5 2404065.4 5908431.4 1706756 1662347.7 5977900.8 3047964.2 1858422.2 5432581.2 12718147.4 0 6706308.7 2550120.2 2519247.5 4934926.5 2567091.4 5582948.8 5464444.2 3228354.8 1521678.4 1566892.5 8504950.5 0 4412184.5 4201026.6 1638069 2388775 3049508.1 6118024.9 1836658.5 8364067.9 8260109.9 3753963.2 6418608.4 2873335.5 3244656.1 5882779.5 5687763.6 2912500.7 3912581.5 7902398.1 1904152 3334736.8 1706359 2453232.6 9225852.7 2980822.4 6315004.2 5217222.2 2067001.4 2673610.4 2872036.9 1914760.5 5149949.9 168476.8 2457884.6 1518800.9 2126703.9 2019826.9 1851615.6 3581324.9 2309439.1 3315999.9 4853735.6 3068198.1 6416135.6 4683867.4 5134094.6 1402050.3 2140814.5 7688130 958776.7 6683074.9 2515151.2 4834577.4 3791798.9 644549.2 3486216.5 3782703.9 0 7047742.4 3906089.1 1602497.8 4310636.6 6718004.4 3346846 3714208.7 5109892.4 4186069.1 6486590.8 6861588.5 1615209.8 535517.3 3527151.4 1414402.6 0 4209507.4 3001026.4 3248251.1 1685731.5 4028764.4 3431199.6 4625567.5 6284786.8 3147962.6 11499516.7 3249341.2 2892838 2226703.9 2425135 4073181.4 2122136.6 3071740.4 3108775.5 1433408.9 6401990.8 7058610.8 2086452 2306671.5 2689172.8 5762943 1693195.1 0 2770473.4 910126.2 2453973.5 178142.5 3965875.2 9839459.5 4186366.5 3624682.3 1920534.5 149405.2 5018584.6 3181604 2609626.8 1874473.1 2872509.6 3420245.8 1742100.7 5120607 6679117.1 2880733.5 9089950.6 6051504.1 4898211.1 3028874.7 3983900.8 6081210.9 1489946.3 934377.9 4161591.1 3493546.3 7179847.9 5795900.3 1100048.3 2156532.1 3318060.7 4202448.4 5130588.5 3459673.2 3510040.3 6748999.3 3417317.2 151.0262_25 C00385;C07599 Xanthine;Alloxanthine;Oxipurinol;Oxypurinol M-H;M-H Multiple InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N 151.0262 25 3;3 151.0286_18.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210771.3 0 0 0 94220.7 0 0 0 0 0 0 0 325817 0 0 0 2401.3 0 0 757427.6 0 740219.9 36314.9 821610.5 0 0 478852.1 11909.1 0 0 13914.2 49614.3 1242657.2 39788.5 17476.9 97870.4 129363.8 24109.2 0 6544.1 0 0 5193.4 0 2426 0 0 0 63353.7 633720.3 602315.2 0 0 0 0 0 0 0 263896 0 12789.6 55848.4 0 25884.8 15962.6 23132.2 485456.6 525314.4 17344.2 1536568.6 611598.4 0 0 0 0 734279.1 43975.4 0 476013.6 500453.8 34507.8 466763.2 0 246025.7 0 0 170660.5 398125.4 0 0 0 0 0 580451.8 22284.4 0 3184.6 0 846680.6 8120.2 0 0 0 0 0 0 0 0 0 0 0 0 0 261636.1 673422.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171535.6 0 0 0 181757.1 0 0 841941.9 454524.9 0 0 0 0 181971.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217370 166436.4 0 6450.6 264994.9 374437.1 0 340037.5 244660.9 342409.3 221278 12509 288974.3 45124.3 0 0 228569.6 288614.1 0 0 11060.6 197890.3 941957.1 8482.7 0 0 0 0 0 0 0 191934 0 225229.1 2173842.1 335014.9 0 0 0 0 0 0 0 151.0286_18.7 C07122;C12397;C16622;C18575;C19256;C19283;C19442;C19484 Melphalan;Tetrangulol;NN-Diacetylhydrazine;Diacetylhydrazine;Quinoxaline;Merphalan;Sarcolysin;N-Nitrosomorpholine;Medphalan;D-Melphalan;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M-2H;M-2H;M+Cl;M+Na-2H;M-2H;M+Cl;M-2H;M+Cl Multiple InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N;NA;InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 151.0286 18.7 4;4;4;4;4;4;4;4 151.0401_292.6 2440473.3 1469709.5 1046965.2 420780.4 2058468.4 1526646.2 688025.8 1214338.5 2058443.7 2047920.3 1469167.9 2107617 1278319.3 905388.9 1430160.6 828168 1274429.4 2555890.6 2049834.8 2299767.1 1644994.2 1585880.9 806977.5 1683222.8 1632626.9 2801074.7 1312670.2 966176.7 597257.1 2304696.5 1662936 968638.4 2628624.7 2081490.5 1661608.4 1529635.1 2535085.5 1271361.9 404348.3 2557631.9 1320133.1 1652613.5 2482749.4 2312248.5 2664006.2 1046310.8 1223205.8 863334.1 1219220.8 757348.8 2200229.8 1223555.3 1412707.8 1550642.5 1365118.2 1434430.1 1114823 1574554.5 1335649.9 1619467 1875432.8 1374460.2 1140907.9 1658646.4 1442691.9 1131146 1147064.1 636183.5 1603897.9 2724075.9 2272723.7 3124455.5 1682623.4 2911176.6 1462865.5 2753963.5 1499798.9 979746.1 2321393.4 1142489.8 1529488.6 609371.1 2701138.8 1321475.7 640465.1 870869.8 1197619.1 1208684.5 1238681.7 1365588.8 1109908.7 1761557.1 1428849 1250786.7 793198 2122975.7 1955637.3 2239538.8 3452691.8 1013031.9 1225861.4 2419800.8 1521740.7 1113108.9 2262593.1 2125230.1 2508497.7 1632775.5 1635016.2 1343009.3 2146815 1831712.7 969328.1 885737.5 1026849.2 1106557.7 2790890.1 1264148.9 1704228.6 1301542.6 797814 2567830.4 1653895.4 1244398.8 2308267.9 607533.2 2793213.6 934038.1 1238597.8 1345817.4 945477.3 2130627.7 1744208.5 1650915.6 722742.3 696997.5 784667.7 2780914.5 2644161.7 1730511.1 1348830.7 1907301.6 1001607.4 642592.4 1639510.2 1153110.4 1841237.1 1626545.4 1282014 1294395.2 1885073.3 1030270.8 1124557 1210779.3 789761.3 1427345.5 813272 1014811 1050104.7 1944878.6 2143009.6 1075151.8 809656.8 1539708.1 717513.9 1736672.1 934214.5 2398208.4 1550159.3 745877.2 1476202.1 1333977.8 1655580.3 1817809.7 1806922.9 1463354.3 2720766.9 1594410.1 2992394.5 1569710.4 1219130.7 1274139.8 2016976.6 1596039.5 1883712.6 1854169.8 1107909.2 1598019 1537616.9 3291043.8 939170.3 1692631 1306523.9 3461142.8 1885963.8 1607304.7 826608.1 3063724.6 1497628.5 1105033.1 1959945.4 1647547.5 2142687.4 1667405.2 938888.5 1554431.7 1887920.3 1575830.6 516044 1294754.6 1324804.8 1811652.3 1870896.4 865525.5 1812944.2 1012210.1 1761576 1719503.6 1183695.9 1302598.4 2759098.5 3541008.1 1127187.1 2927603.1 2487697.9 2036272.9 1578360.6 1384971.3 460349.7 1229091.4 1514842.3 2763360.4 1397677.2 1673888.8 3100508.6 1780376.6 488167.7 1947936.5 1401820.6 1223944.1 1103960.5 1006488.1 1463898.4 1089141 1927244 1005643.8 1280070 151.0401_292.6 C00642;C00755;C01983;C01984;C02181;C02519;C02639;C02657;C03663;C04043;C05593;C05852;C10675;C10804;C12064;C12305;C13635;C13636;C14088;C14103;C14108;C17900 4-Hydroxyphenylacetate;4-Hydroxyphenylacetic acid;4-Hydroxy-3-methoxy-benzaldehyde;Vanillin;Vanillaldehyde;4-Hydroxy-3-methoxybenzaldehyde;(R)-Mandelate;(R)-2-Hydroxy-2-phenylacetic acid;(R)-2-Hydroxy-2-phenylacetate;(R)-Mandelic acid;(S)-Mandelate;(S)-2-Hydroxy-2-phenylacetic acid;(S)-2-Hydroxy-2-phenylacetate;(S)-Mandelic acid;Phenoxyacetate;Phenoxyacetic acid;4-Methoxybenzoate;4-Methoxybenzoic acid;4-Anisic acid;3-Methoxytropolone;6-Methylsalicylate;6-Methylsalicylic acid;2-Hydroxy-6-methylbenzoic acid;6-Methyl-2-hydroxybenzenecarboxylate;24-Dihydroxyacetophenone;24-Dihydroxyacetophenone;Resacetophenone;34-Dihydroxyphenylacetaldehyde;Protocatechuatealdehyde;3-Hydroxyphenylacetate;3-Hydroxyphenylacetic acid;2-Hydroxyphenylacetate;2-Hydroxyphenylacetic acid;34-Dihydroxyacetophenone;2-(Hydroxymethyl)benzoic acid;2-Hydroxymethylbenzoic acid;Resorcinol monoacetate;Methyl salicylate;Methyl 2-hydroxybenzoate;4-Hydroxyphenacyl alcohol;24-Dihydroxyacetophenone;4-Hydroxyphenyl acetate;3-Methylsalicylate;4-Methylsalicylate;m-Cresotic acid;2-Hydroxy-4-methylbenzoic acid;4-Hydroxymethylsalicylaldehyde;2-Hydroxy-4-hydroxymethyl-benzaldehyde;Menisdaurilide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N;InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N;NA;InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N;InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N;InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N;NA;NA;InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N;InChIKey=IADQVXRMSNIUEL-UHFFFAOYSA-N;InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N;InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N;InChIKey=UCQUAMAQHHEXGD-UHFFFAOYSA-N;InChIKey=MGMNPSAERQZUIM-UHFFFAOYSA-N;NA;InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N;InChIKey=KLAKIAVEMQMVBT-UHFFFAOYSA-N;NA;InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N;NA;NA;NA 151.0401 292.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.0433_137.7 1445140.6 543790.7 358043.4 267112.7 416947.9 293247.6 288839.9 348983.4 374598.7 420143.8 311300.2 382905.5 222969.7 328891 346938.5 224204.6 298812.3 316572.2 464082.5 281463.2 319071 359479.2 415102.2 294542.9 363499 363747.8 352679.3 254312.7 278836.5 393786.7 428186.5 566871.8 311924.3 308356.7 376538 334178.6 337171.3 303358.3 353297.3 317878.5 574650.3 345633.7 434977.3 294996.4 325634.2 492512.6 453393.9 459688.3 385764.5 562429.1 328667.6 102464.1 371529.2 137660.4 378098.9 335416.7 127595.6 406823.8 502414.4 378003.2 456290.2 563252.4 104249.6 417503.1 405562.7 507911.1 291556.1 364647 266303.7 186445.1 568901.6 231848.7 591540.4 403830.3 129111.2 91143.8 577262 600281 409215.2 338520.9 504821.1 596411.7 442193.9 852993.3 491492.5 265732.7 311215.6 344318.8 555664.6 390667.3 385157.5 396067.1 762139 399609.3 360344.1 532404.9 365089.1 561843 338464.4 91987.8 351553.5 105593.3 379499.9 698545 660757.7 663715.4 227879.2 396505.1 647798.5 460934.2 225895.2 417201.7 568672.1 149652.3 520776.5 387907.7 452882.4 713029.2 487539.3 461746.6 411081.6 85740.2 372787.4 398368.7 247817.9 210787.9 357426.2 680643.7 548707.8 430027.2 584852.5 346706.3 483923.2 371074.5 210535.8 426645.1 236170.9 167741.3 380385.9 267794.8 544285.4 276285.1 151607.7 491429.4 289540.7 550493.5 285450.8 384709.5 350418.3 401770.4 414699.6 188466.1 502084.5 490252.7 487195.4 488428.2 515641.9 287596 133327.9 641571.4 280406 470875.4 454524.8 184918.1 358797.4 500936.4 508214.5 256033.4 692664.6 254374.3 91267.8 224825 388615.2 253655.1 141166.2 488758 95770.4 559707.5 437360.1 311648.8 417738.6 493085.9 93457.3 312337.7 592758.9 557761.7 407688.4 815495.8 515893.5 648895.1 459723.5 266159.3 454416.9 205514.6 713221.8 335883.6 407036.4 277151.3 253299.4 254645.6 321880.8 202998.2 288831.9 623150.4 353750 565799.3 452989.5 255337.7 428899.3 480065.2 91693.3 605949.8 648905.9 538842.4 434321.8 864742 338364.3 252543.4 117666.5 329059.2 314630.6 481402.1 366524.5 383356.3 422211.3 362895.9 491678 435667.6 178398.7 259360.1 105678.2 465617.4 427222.8 259687.6 391516.6 322477.8 596131.3 645003.9 377525.9 235273.7 321702.5 255539.4 507419.1 302740.6 545632.9 863043.1 245071.7 151.0433_137.7 C08437;C14324 Vicine;Diazinon M-2H;M-2H Multiple InChIKey=KGNGTSCIQCLKEH-UHFFFAOYNA-N;InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N 151.0433 137.7 4;4 151.0612_211.1 0 2854416.9 2175363.2 0 0 2943003.6 1794678.8 0 0 3407261.1 0 0 0 2992600.7 0 1856402.7 0 1715460.7 2267146.8 0 6985513.4 2226681.2 0 0 0 3101413 2510550.5 0 0 0 0 0 4787853.1 0 6334791.3 0 4451167.1 0 2204995.2 0 0 0 0 0 0 0 0 0 2229222.3 2559856.4 0 2737239.8 3533364.1 2582451.9 0 0 0 0 0 0 1525023.5 0 0 0 1325710.7 0 0 3564594.6 0 0 0 0 0 0 3936317.3 5011705.3 0 0 0 0 0 0 0 0 1837381.7 0 0 0 0 0 1484175.9 0 0 0 0 1198554.6 0 3173274.2 3587271.6 7682998 2500143.1 4626460.4 4682736.3 2458178.5 5171522 0 4682064.8 0 0 0 0 0 0 0 4276659.8 0 0 0 4119743.3 0 220287.5 0 0 217266.7 2744686 0 3856401.9 171153.4 0 0 0 2249961.2 0 0 0 0 2915573 7518874.8 4459983.7 0 0 2330416.5 0 0 0 0 2851714.1 3153572 3414364.4 4181007.4 2436787.1 0 2290559.3 0 0 1623856.2 4768084.8 0 2704466.6 2553786.3 2515052.2 4503263.7 4593689 5138252.5 2383420.7 6321529.9 0 5184691.6 32787.5 3355830.1 5081974.3 2242249.2 2855450.1 0 4602157.5 0 5650811.8 0 1304853.4 0 0 0 3197668.3 1794104 5299277.9 2070914.1 0 0 0 1601134.8 2150586.5 2338395.7 2154119.6 5800693.3 4158038.3 3024312.2 0 8201799.3 2053574.4 4531742.6 81596.9 4665041.8 0 3473634.6 2942429.9 2271465.4 1959258.1 522385.5 1963308 3586004.5 2657044.7 3305485.2 364558.8 0 0 4354214.6 0 344817.7 2331993.2 875657 2414513.1 1650460.5 4991200.1 5177016.4 3712753.1 4964025.1 2122482.1 4899379.1 1896873.9 0 3148888.2 2820488.5 3254395.5 5821081.9 7917051.3 1467744.8 0 793273.1 4269359.1 4386427.2 6133546.3 5843200.5 3742280.5 6213259.4 5662634.3 4097735.7 0 151.0612_211.1 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 151.0612 211.1 3;3;3;3;3 151.0626_28.5 35975824.9 13191967.1 15562581.4 13806442.8 29507744 15942907.7 17655489.4 14724339.2 15217596.1 15699171.4 14970552 15753387.5 19100839 16789827.9 16402029.6 15595665.9 15920580 15624482.6 14474172.5 17783134.3 18433008.9 16155079.7 17527800.9 17592216.5 16049435.3 11512097.3 11306733.7 17409819.4 19680592.5 16977835 15960604.1 18073567 12942421.6 14633561.4 15544819 13160914.4 13266041.4 15972441 12644372.4 16926250.5 22106158.3 13452847.5 16111938.9 30480250.1 27038510.3 27005044.4 32938309.6 27983625.9 11365872.7 10783338.9 19991920.2 10074610.2 6798925.1 6344758.9 18120610.4 21869100.3 17708497.5 18938132.1 22703584.1 18929392.8 20971121.6 18959318 25174287.6 22643029.1 19923265.4 21879982.1 20606659.6 23383893.4 27661189.7 22997648.4 17632855.3 19385809.7 21236998.8 23513439.4 6393611.3 8755059.1 18062313.8 23777819.2 20594527.8 23773293.7 21334573.2 31077798.6 27552154.3 19721446.9 17030543.1 19081981.1 18284573.6 17856969.6 18714264.5 16547295.7 16204132.8 16000972.1 14524879.6 15983729.9 19012094.1 17188542.7 18401493.7 9494889.7 6899227.2 10389874.9 11425565.2 7804956.9 8431182.1 13324402 23149552.8 17421807.9 24906318 20420598.4 20158654.1 24269276.5 23006519.1 22787511.8 21510255 22134380.4 22752663 19550055.7 14990406.2 12076596.1 13080506.9 17846529.5 15671851.4 14935025.8 17536198.6 10321885.6 17887531.9 17595958.9 19955781.9 18822719.2 13309742.5 16472800.7 15292094 14789323.1 17448041.9 18973177.7 14207470.8 12727814.7 14153666.8 28093897.8 13925279.8 38612283.9 23587384.9 14528564.1 25633217.2 21754158.1 17686880.5 18733435.9 11973459.3 14528095.4 18767360.1 15075416.2 11114107 5305146.1 11539473.8 8088218.1 26404825.6 5500063.8 14568650.2 14746203.1 18381836.9 20359401 15405535.2 19705108.1 16859090.8 15591429.3 9553970.9 23777431.9 20321380.1 18434412 7829802.1 19617272.6 20737421.1 16310240 16604387.3 12663827.8 7611264.5 18991044.5 26567845 20476521.2 16656087.9 26001977.9 21411145.6 18416031.9 15710872.5 21781844.7 21513937.8 19932142.8 16269535.1 18939964 28168511.7 23325079.2 19576442.8 21543946.7 21841148 20526053.4 17539151.4 22854421.9 18038776.7 18546284.2 15764910.3 12913544.5 11733689.1 13888033.7 20744966.2 15164984.5 23004668.2 18189328.9 21687930.8 23280683.5 20219284.8 23231955.7 26624684.7 20618143.6 19504994.6 23714711.6 22252916.9 25356384.2 19806306.3 18922742 22481275.6 18287920.1 24016841.2 21218114.4 14231518.8 9280864 27735113.4 21606936.6 20921644.2 24926607.2 19665045.9 21041227.1 16545526.8 15436567.6 11438235.2 16948834.3 0 15924115 11408206.8 12205487.6 14560068.9 16903407.2 12063745.3 10424283.9 13722224.1 9271305.3 8296943.7 10220249.8 11281805.2 151.0626_28.5 C00379;C00474;C00532;C01569;C01904 Xylitol;Ribitol;Adonitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HEBKCHPVOIAQTA-NGQZWQHPSA-N;InChIKey=HEBKCHPVOIAQTA-ZXFHETKHSA-N;InChIKey=HEBKCHPVOIAQTA-IMJSIDKUSA-N;NA;InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N 151.0626 28.5 3;3;3;3;3 151.0967_18.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419319 0 0 0 0 487204.6 51850.6 289672.9 53810.3 0 218598.6 837476.7 69372.6 0 613288.2 58892.9 0 428461 93328.7 532961 0 0 664074.5 0 0 0 521011.2 105506.6 74023.9 82710.5 78474.5 152229.2 166177 74484.5 0 59517.9 242829.8 55693.2 57062.3 0 58724.6 598663.4 0 411563.4 63204.9 68028.8 45506.2 0 0 0 0 0 0 90582.5 118423.3 99158.5 118532.8 421461.8 103318 111904.6 562764.7 113385.9 106105.9 101194.6 121507.7 99649.2 96559.4 0 86008.3 90303 83909 264958.5 557288.9 0 110386.6 435746.3 811952.6 659896.4 85279.5 410332.6 0 1204237.6 319267.2 106706.7 89746.8 0 88467.9 0 0 144367 118040.1 336814.4 119055.5 103576 117165.1 126270.7 0 0 0 0 0 0 0 0 91295.4 0 0 0 0 428522.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53185.3 0 0 513265.3 0 0 0 0 0 0 39810.6 0 56459.2 0 0 0 0 0 0 451121.9 0 0 0 0 0 0 99865.5 0 99678 88678.3 99265.6 100259.6 94976.2 450679.8 94804 98475.9 86685.2 99591.5 104324.6 119111 95106.8 76409.7 122222.6 83566.1 88751.1 345707.8 0 0 121751.9 99736.3 482530.7 717471.7 486454.3 102776.1 0 683100.5 0 756582.2 0 81453.6 0 71174.1 0 265125.1 807762.7 0 0 0 0 0 535353 151.0967_18.7 C00179;C00583;C01149;C02457;C02912;C02917 Agmatine;(4-Aminobutyl) guanidine;Propane-12-diol;12-Propanediol;Propylene glycol;4-Trimethylammoniobutanal;Propane-13-diol;13-Propanediol;Trimethylene glycol;(R)-Propane-12-diol;(R)-12-Propanediol;(R)-Propylene glycol;(S)-Propane-12-diol;(S)-12-Propanediol;(S)-Propylene glycol M+Na-2H;2M-H;M+Na-2H;2M-H;2M-H;2M-H Multiple InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N;InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N;InChIKey=OITBLCDWXSXNCN-UHFFFAOYSA-N;NA;NA;InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N 151.0967 18.7 4;4;4;4;4;4 151.1129_60.1 0 0 295285.2 179397.4 48079.1 72469.3 0 390164.6 132967.7 190597.4 902259.9 9804.9 49771.9 559026.4 2210.1 287087.8 655852 29280.1 1348461.2 639.9 67927.7 1098995.7 73491.3 202360 19808.9 677700.6 605490.5 299827.3 1050172.2 93169.8 287646.2 58396.4 1729055.8 397950.8 304369.1 35822 733468.8 49538.9 625618.3 97114.7 960083.8 27530.7 16187 445897.7 52545.7 100651.8 598278 18787 0 699982.3 558964.5 607527.8 0 463418.1 75677.1 300920.1 434558.7 355529.8 315725 1168727.1 0 0 93876.1 32318.2 0 320435.4 1155683.7 595405.5 20640.6 16226.5 222833 0 50165.6 1648436.6 721218.5 966431.3 140712.1 67410.1 782.8 286024.4 0 675752.3 484801.4 0 59163.5 571776.3 56688.5 654818.7 0 0 709656.4 0 0 481857.9 0 0 0 703024.4 0 803077.3 0 890059.4 540563.7 132816.3 121247.9 332120.1 560606 106164.1 135324.4 131958.2 124583.6 2508097.5 117023.1 0 137349 158580.5 178242.8 250621.3 114632.9 135659.5 1407768.6 185683.5 127182.2 348364.9 123797.1 351133.6 458977.4 160995.2 178428.5 108727.3 0 154314.3 180972 538111.7 632362 148032.2 229203.1 0 138287.2 126763.5 184901 133415.7 289978.6 282673.4 121937.8 206272.8 918504.5 933736.6 0 318472.2 543263.1 0 1202337.5 311879.3 155148 278222 0 152568 552814.7 215127.9 50921.6 69061.9 142808.9 157358.9 127901.6 2426685.2 79699 161557.5 113683.4 0 75606 106597.6 326485.7 0 0 165200.9 522710.1 205378.8 74325.8 559012.4 145812.1 1419332.4 85638.2 420856 221806.3 346088.1 106570.9 0 140234.8 73789.4 390498.9 318144.5 654897.9 164032.6 102996.8 437328.9 932673.3 0 273909.6 504286.8 377426.6 961182.6 15040.3 117558.8 19097.4 62479.5 161581.4 815556.8 63966.5 0 0 430963.5 133135.9 542286 499711.2 146809.7 124999.6 497606.6 153017.6 133591.2 0 0 0 353668.3 97219.9 1471.5 16036.8 127670.1 606512.4 1586207.3 450231.7 28463.4 526048.3 553020 0 0 787003.8 20356.6 144491.1 745178.9 0 104349.9 106987.6 0 680891.1 1615897.6 0 151.1129_60.1 C00808;C00809;C00964;C01123;C01499;C02213;C02452;C02759;C04435;C07271;C09847;C09859;C09885;C09893;C09906;C11387;C11395;C11398;C11401;C11408;C11409;C11412;C11415;C11938;C11941;C11942;C11951;C17623;C18018;C18369;C19081;C20260;C20425 ()-Camphor;d-Camphor;(-)-Camphor;(-)-trans-Carveol;(-)-trans-Isopiperitenol;Geranial;trans-Citral;()-cis-Sabinol;Sabinol;Perillyl alcohol;(-)-Perillyl alcohol;p-Mentha-18-dien-7-ol;(-)-Perillylalcohol;alpha-Pinene-oxide;(Z)-2-Methyl-5-isopropylhexa-25-dienal;cis-2-Methyl-5-isopropylhexa-25-dienal;Limonene-12-epoxide;Limonene oxide;(4R)-Limonene-12-epoxide;cis-Citral;Neral;Fenchone;(1R4S)-(-)-Fenchone;()-Piperitone;d-Piperitone;Pulegone;()-Pulegone;Thujone;(-)-3-Isothujone;(-)-3-Thujanone;(1S4R)-()-Fenchone;()-Fenchone;(4R6R)-cis-Carveol;(1R4R)-Dihydrocarvone;(1S4R)-Iso-dihydrocarvone;(4S6S)-cis-Carveol;()-trans-Carveol;(4S6R)-trans-Carveol;(1R4S)-Iso-dihydrocarvone;(1S4S)-Dihydrocarvone;Myrtenol;2-Pinen-10-ol;Pinocarveol;trans-2-Methyl-5-isopropylhexa-25-dienal;()-cis-Isopulegone;(-)-Pulegone;p-Menth-8-en-2-one;2-Methyl-5-(1-methylethenyl)cyclohexanone;Menth-8-en-2-one;dl-Camphor;Camphor;(4S)-Limonene-12-epoxide;()-Thujan-3-one;()-Isothujone;beta-Cyclocitral;266-Trimethyl-1-cyclohexene-1-carbaldehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=BAVONGHXFVOKBV-ZJUUUORDSA-N;NA;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;NA;InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N;InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N;NA;InChIKey=CCEFMUBVSUDRLG-UHFFFAOYNA-N;InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N;InChIKey=LHXDLQBQYFFVNW-UHFFFAOYNA-N;InChIKey=YSTPAHQEHQSRJD-VIFPVBQESA-N;InChIKey=NZGWDASTMWDZIW-UHFFFAOYNA-N;InChIKey=USMNOWBWPHYOEA-MRTMQBJTSA-N;NA;InChIKey=BAVONGHXFVOKBV-NXEZZACHSA-N;NA;NA;InChIKey=BAVONGHXFVOKBV-UWVGGRQHSA-N;InChIKey=BAVONGHXFVOKBV-VHSXEESVSA-N;NA;InChIKey=AZOCECCLWFDTAP-MDWBIBFBNA-N;InChIKey=RXBQNMWIQKOSCS-UHFFFAOYNA-N;InChIKey=LCYXQUJDODZYIJ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=AZOCECCLWFDTAP-UHFFFAOYNA-N;NA;NA;InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N;NA 151.1129 60.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.9965_187.2 824773.6 640208.2 646926 549493.5 604966.1 766538.3 561233.4 637118.4 771876.3 727461 620252.3 659635.6 837416 892857.3 841797.2 770231.5 702545 472294.1 662673.9 753723 821967.4 378511.3 1185968.4 558501.7 676985.8 584417.3 603064.2 637933 760525.1 505097.3 736048.4 625447 616381.6 575186.4 146075.6 716104.7 470400.4 700453.1 513591.4 392061.5 429601.1 399166 302792.3 349821.5 305217.5 336069.9 267090.7 379682.8 413069.9 511900.2 426823.2 578600.5 800349.7 720027.7 561271.2 392599 704089.6 495139 731885.1 537336 519172.4 793791.7 417243.1 566265.9 461951.3 336293.3 583995.9 715766.4 370976.2 626072.5 661923 770047.1 395533.5 419633.9 746095.2 771851.6 694642.5 293081.7 574143.5 499547.5 797120.5 238435.7 508004.1 569123.9 753312.3 41033.2 497383.5 529909.3 432123.7 250162.2 671955 1006942.2 650210.9 822057.1 406340.5 550703.6 680023.2 651043.9 518568.1 604104.7 444934.2 708460.4 518910.3 554548.3 577670.2 413480.4 635018.6 492806 613711.7 592643.3 927011.9 529020.4 730209.8 589970 820993.2 387904.3 837890.8 562138.2 512832.3 598028.7 443021.2 798596.6 519822.7 488861.1 432587.9 422600.6 327044 600170.2 577224.5 307638.6 283623.4 801251.1 551289.8 513872.2 289643 843260.4 589428.1 1038927.6 573718.5 504105.1 478209.4 393736.5 554158.7 562143.3 336222 728567.8 512734.7 364368.3 572822.7 603911.1 812016.3 642192.6 446906.6 647485.2 681918.4 497653.6 306907.1 572027.6 213167.8 283156.8 584670 627229.6 526367.4 799814.3 742928.5 330207.7 856400.7 513945.2 608431.7 550598.4 909947.4 334072.2 1083743.6 707678.7 246806.6 499749.9 474463.6 475027.6 524992.5 876485 570197.8 476035.8 586702.8 588302.8 743179.4 419125.3 584337.4 895435.2 843507.5 543487.3 547825.6 575630.1 651849.2 658248.9 489819.3 436448.5 511709.5 424241 348160.1 623747.2 748373.1 549766 603149.7 782397.5 643933.4 476538.4 638384.2 301750.4 359917 406352.1 609791.1 271608.9 162351.6 841950.1 448156.9 648521.7 577387.2 479277.4 430452.6 761705 983846.3 454850 511663.9 509011.4 774727.5 918472.6 729861.5 723242 601045.9 313124.4 285872 541883 765377.1 812875.7 268929.9 453739.8 260306.6 579047.7 597311 559187.7 710040.4 704665 795012.8 524277.3 783370 536899.6 739596.3 151.9965_187.2 C02362;C05840 2-Oxosuccinamate;2-Oxosuccinamic acid;gamma-Aminooxaloacetate;Oxaloacetamide;Iminoaspartate;Iminoaspartic acid;Iminosuccinate M+Na-2H;M+Na-2H Multiple NA;InChIKey=NMUOATVLLQEYHI-UHFFFAOYSA-N 151.9965 187.2 4;4 152.0354_161.5 414782.7 254827.9 297670.3 179408.6 200674.1 550432.9 319463.2 194853.7 347084.9 483090.8 294477 299705 506351.4 304516.1 206951 242221.5 175596.1 381667.9 395151.6 157739.5 417118.1 311937.8 267830.9 307098 448292.5 274707.5 212203.7 479836.8 345505.5 514620.5 354336.7 331019.8 398482.5 377454.9 313002.9 445779.5 237429.8 419065 284772.1 323502.2 216761.9 448500.5 281964.5 342697.5 538876.6 333693.9 382762.2 285984.1 369719.5 208895.1 329757.6 205125.1 317156.2 230603.3 368434.9 474373.8 404299.2 355441.5 183646.8 515005.8 183708.1 314057.1 409237.2 169097 216687.6 429756.8 324448.2 339856.8 394144.7 400084.9 237416.5 481144.2 507660.7 276305.7 340479.5 323772.3 273341.7 321130.2 405765.7 314740.2 279891.2 308387 451942.3 147735.4 287673.4 338437.4 148875.5 468140.8 511778.5 388273.7 206616.1 339748.5 325109.1 460567.6 382185.3 346036.7 405809.8 206566 320824 480210 374205.9 434518.6 312059.6 333774.6 432003.6 414094.7 369687 467404.2 250718 472680.3 225962.4 372029.4 347109.1 191847.3 377328.9 271483.9 113662.5 100906.5 318705.6 100150.1 496830.5 265940.4 453417 352354.4 444087.4 294481.7 411214.8 322750.9 238556.3 383072.2 292575.7 356742.9 464251.7 338797.1 425620.2 376540.6 470710.5 311742.8 179689 317799.4 340609.5 307834.9 378886.9 398233 422636.3 350653.4 326974.2 297991.7 232246.1 339912.7 315993.9 282477.8 221390.9 318151.3 411577.8 248069.4 341423.5 371805.2 273697.1 347624.1 373807.7 268010.1 290144.4 405237.7 258972.9 264547.9 426683.5 361856.6 189162.5 370434.5 238352 257705.2 505377.9 154438.5 326462.2 425262.6 233803.6 98518.9 386375.5 414240.9 430885 275291.8 263039.7 449007.8 144443.2 496375.6 465409.7 409191.9 552517.7 444894 555702.4 333778.5 408383.9 360397.6 410831.5 248135.9 204684.2 290661.6 351785 307638.6 223931.8 476799 295523.5 288736.3 219438.1 378196.2 219584.4 147385.1 212985.9 411191.4 210562.1 195651.4 296382.3 291962 288941 355492.7 346841.4 311304 254249.2 346079.9 427222.6 573092.4 371405.4 401263.7 386339.8 272912 445961.1 449990 318369.5 430668.9 542018.3 424359.6 276760.4 356870.4 431151.6 434863.5 328317.8 267058.7 298219 594022.1 234299.9 378981.7 238659.8 204213.9 304785.2 285040.5 530149.9 152.0354_161.5 C00632;C01270;C02518;C06669;C07555;C11343;C12107;C12115;C16235;C19270 3-Hydroxyanthranilate;3-Hydroxyanthranilic acid;3-Hydroxy-2-methylpyridine-5-carboxylate;4-Aminosalicylate;4-Aminosalicylic acid;(5R)-Carbapen-2-em-3-carboxylate;1-Carbapen-2-em-3-carboxylic acid;(5R)-Carbapenem-3-carboxylic acid;(5R)-Carbapenem-3-carboxylate;(5R)-7-Oxo-1-azabicyclo320hept-2-ene-2-carboxylate;4-Nitroanisole;p-Nitroanisole;Salicylhydroxamic acid;3-Amino-5-hydroxybenzoate;AHBA;3-Amino-5-hydroxybenzoic acid;3-Ahba;3-Amino-4-hydroxybenzoate;3-Amino-4-hydroxybenzoic acid;34-AHBA;o-Hydroxylaminobenzoate;2-Hydroxylaminobenzoic acid;2-Nitroanisole;o-Nitroanisole M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N;NA;InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 152.0354 161.5 3;3;3;3;3;3;3;3;3;3 152.0435_21.5 648346 0 0 1153407.3 0 2004651.2 114764.1 0 3588593.2 0 1350776.9 2168496.3 0 367231.4 0 1087314.5 306378.8 0 0 987161.3 955679.9 0 14682.2 332859.5 3081203.4 1237733.1 0 245280.3 192850 833687.7 1231007.1 0 1603232.2 58960 1048966.7 1925282.1 936117.5 741199.7 0 252877 4585104.6 2097858.7 0 0 597235.5 0 492599.2 0 0 0 0 578024.9 5123873.8 365927.8 111116.7 63192.2 147155.2 100508.2 4735263.5 729501 105297.7 119045.5 1466833.2 1291499.3 480537.5 124702.8 105549.8 87812.8 3605284.6 135011 153162.2 1039653 793388.7 151664.6 165510.7 137420.1 1029314.5 128677.4 138853.1 128937.8 688607.3 122890.4 187874.3 122842.7 72140.9 107815.7 1038202.6 617007.4 131619.7 476156 705407.4 107041.7 119103.4 133423.7 87966.6 144288.1 137693.4 1122619.6 144665.3 1573748.7 83991.4 101187.5 73218 275207.1 109393.3 87984.8 475013 510124.1 203370.5 362859.2 83057.1 71238.1 82683.1 217401.4 83777.8 877159.9 1274956.7 1093209.2 270947.5 6802999.8 424367.9 441982.1 90476.5 1081093.3 1130439.2 98743.3 217548.7 72883.3 73742.4 1030720.3 1008351 89594.4 989097.9 751302.3 441694.9 494727.3 89871.6 672803.1 5502681.3 526089.7 344030.4 738677.1 84784.4 1045432.9 111574.2 91896.8 297185.6 86296.8 1227979.5 225154.9 886720.6 8147.7 264743.9 193058.8 22925 402128.6 430059.8 7313.4 14216.2 1137665.5 27061.4 1018844.9 485280.9 1517784 34106.3 383541.1 29980.1 3687366.2 797531.1 512385.8 1304061.5 24753.3 377255.5 7212.9 382834.9 28828.9 583350.4 1418265 948124.6 34862.6 444191.5 55390.8 7928097.6 41837.9 473576.5 697313.6 33224.1 735562.6 871028.7 558468.4 472366.4 233535.1 626342 28120.2 472356.9 43810.1 1179504.5 834690.6 37936.4 112940 88708.6 86553 670061.6 735459.1 91257.2 91340 70646.7 1174319 90105 1000848.4 543386.9 390611.6 81273.9 96968.8 82899.6 112768.8 81642.4 83580.4 1121615.4 90911.9 3845844.4 121810.5 111813.6 106023 81306.6 108108.1 5452751.3 92754.6 80210.2 90672.3 601898.3 86052.9 2195821.6 345496 99524.4 90244.5 192307.9 91881.1 1196042.3 995868.1 100666.5 364896.6 5446374.3 560767.2 1041569.6 121087.8 791519.5 152.0435_21.5 C00300;C03065;C19689 Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;3-Guanidinopropanoate;Guanidinopropionic acid;Glutathione amide;L-gamma-Glutamyl-L-cysteinylglycinamide M+Na-2H;M+Na-2H;M-2H Multiple InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N;InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N;NA 152.0435 21.5 4;4;4 152.0556_150.2 272927 440506.6 0 0 383993 308330.1 383571.3 409099.8 411863.7 390102.4 322386.1 294796.4 438701.9 211829.8 434448 617331 508244.3 341086.5 454201 176752.7 320568.8 266464.9 475559.5 374409.8 405352.2 203820.5 140179.3 348787.9 417395.5 438904.2 410644.5 566131.9 201189.5 233699.7 374055.5 374858.4 450679.7 238958.7 366017.9 441631 222937.7 213334.9 218595.4 546266.6 455731.5 283433.4 480544.6 354952.5 569445.6 527628.8 568664.7 305222.2 274513.2 241649.9 263168.7 491192.3 317095.7 495189.6 329956.1 383926.1 415263.7 562309.1 591527.5 418611.5 336083.2 232126.4 312122.8 471766.6 346956.1 596156.5 504740.8 558013.4 225888.4 166028.4 407768.8 514175.5 362892.6 265930.8 164005.1 472875.9 346497.6 336298.1 451310.4 455892.4 458524.9 304627.5 269074.9 263423.5 344512 595796.7 483071 202477.5 233207.3 528664.2 554120.4 342564.1 146516 373261.9 408427.3 566299.2 279280.9 208159 484965.5 516577.2 721407.9 456130.9 597067.4 317604.7 510287.5 291066.9 399970.4 280265.7 467332.2 273331.7 396891.7 403630.8 212842 398269.6 455508.7 676498.3 446385.2 437132.3 244309.1 346887.6 434935.9 326317.9 515290.7 427427.5 323824.7 271253.9 397228.4 497836.8 161330.9 345537 304623.8 361118.2 468293.9 283481.3 370286.8 530312.6 254604.3 163537.5 332784.7 357360.2 453011.3 222710.9 527415.1 353772.3 246244.8 398017.8 417614.6 361400.7 380475.4 317836.1 590585.2 331277.6 500679.9 357456.3 394487.5 326701.7 250190.4 467988.8 496808.1 375501.6 382817 280259.7 283984.2 565705.6 374170.7 593139.2 341528.7 59983.4 525306.8 204083.7 469526.8 443592.7 281124 560347.7 503551.7 408488.4 323024.5 421865.2 452718.9 290048.4 57360.2 491497.1 228954.3 393735.3 336691.9 176431.8 311756.2 415567 313036.2 524083.8 412437.7 654777.3 268612 306151.5 406681 386920.8 577462.6 218487.1 317622.8 597176.8 131381.5 349379.1 494049.8 336136.4 301405.1 548085.8 421001.4 592164.9 244019.9 246959 473592.6 498885.1 294034.3 457500.2 484669.7 128673 278298.8 483477.9 365163.6 444494.3 355877.4 525972.4 464210.9 410818.2 414576.1 455441.3 463170 398587.2 264153.9 212037.3 596101.7 418891.7 436380.9 344120.8 356711.7 400786.8 196407.5 267542.5 413404.5 447201.4 269896.5 415066.7 83062.1 152.0556_150.2 C19559 (1aalpha2beta3alpha11calpha)-1a2311c-Tetrahydro-611-dimethylbenzo67phenanthro34-boxirene-23-diol M-2H Unique NA 152.0556 150.2 4 152.8493_22.7 3258929.6 1145287.7 948120.1 1189823.2 634546.2 1646028.8 1091249.9 1946974.7 2263295 4130477.7 1529405.5 2322940.7 3179505.8 2512318.4 1449156.8 1732646.9 635302.2 1893224.1 2955208.7 715419.1 764843 620935.9 2023865.2 1260949.9 1942399.4 0 0 1011375.7 2505148.6 1589023.2 1301972.4 1853050.6 1630352.6 1536801.9 1723115.8 2162425.1 626365.1 1645669.9 2175881.2 3225582.3 3517747 3659345.8 2068507 3142536 3863782.5 556721.8 1471993.4 922431.7 513993.6 552428.5 315386.6 527257.6 1478196.8 5283776.4 2428111.8 2111926.9 934627.2 1637971.7 1225568.3 3397193.7 1934726.3 2496125.4 281874.1 1866826.1 306200 2186032.3 1679817.9 0 1431525.7 2336713.3 2253268.5 1645515.2 3515903.7 2602118.3 961915.8 0 1448264.5 2649968.5 2187998.5 1974982.6 2651218.5 2029209.8 1502336.5 3452685.1 2084411 2449386.4 2328168.4 1053644.8 470349 1509211.6 1186524.7 1384966.2 910682.5 3170512 1525842.4 1891255.4 1226553.6 460648.6 517906.8 77558.4 3885040.1 913963.8 592645.2 1608368.4 2178314.7 2055092.5 2770765.8 1185567.8 1220145.6 304184.2 2721210.7 2503138.4 2796028.1 2047987.5 1704274.3 2386828.4 2763641.5 586205.4 2300029.3 1366352.8 3597599.1 1465804 2231405.4 0 3259364.4 365009.4 611491.6 0 2540307.2 880322.4 756144.1 1179148.5 1286618 1687593.1 1650786 1393348.8 893485 0 1940693.3 1387404.6 1680335 2559882.9 2119246.9 2400062.7 3445268.3 3296873 752170 1442766.3 0 3412469.9 2144178.5 1441432.7 566993.9 3242983.2 2301995.7 2755212.6 1896999.9 1323472.4 1698542.2 1158467.6 1269082.3 1632416.2 987526.3 2887321.3 439953.6 2929437.7 1364890 2091834.6 1602294.1 2740594.4 2217606.7 2407623 1616164.2 1720754.5 496583.1 0 2460169.4 2006967.2 307285.8 1841853.2 344883.7 2277341.8 378151.8 2168765.1 2052036.6 1288981.2 339232.4 522740.9 1485405.4 732993.2 1343041.6 2725800.1 2173672.7 2531077.7 976146.4 2691299.3 3151013.5 656413 4968875.5 993834.6 0 4584294.1 1507907.8 2941220.5 1322698 1464378.7 823539.1 2184687.1 2206011.7 1170863.6 708510.9 674354.1 2055490.2 776579.5 1236589.1 1622188.6 2307453.3 1965633.1 1882125.4 2239083.9 1503414.5 1470687.4 1619611.9 1934892 2948187.9 1746314.5 1378734.2 995700.4 1529003.3 2736174.2 2972829 1180911.4 1319342.8 1502067 0 2565840.4 1508355 891981.1 1336191.6 1059026.4 2129904.2 1444246.7 2683526.2 6298088.6 1523187.3 679754 1405629.8 152.8493_22.7 - - - - - 152.8493 22.7 4 152.8837_26.3 193695794.3 64170775.1 101986878.6 100819482.7 157934964.9 137667961.5 210358251.2 178443174.7 192221966 179365528.8 224317756 178190794.1 199535013.5 193118759.5 228385301.9 213548588.1 178794296.2 177172810.4 209313851.5 194232010.4 214381277.5 185747609.4 217292849 216483572.6 205442009.7 96755920.4 93750375.5 186754458 155124966.6 220036220.5 194853060.7 198686855.5 217052297.8 198303208.3 146541447.7 199326807.2 207936052.3 194621828.8 183651408.7 236883959.5 222645338.3 195264070.4 210524727.9 161209917.8 177421589.5 185051851.3 156735482.2 178503539.9 112019294.7 97851504.3 66697829.6 72492843.1 109813404.6 94851455.7 198357729.3 226816602.7 184997169.5 184623588.9 190312295.4 183629802.4 167144637 237799864.4 204261800.5 197036632.1 176550245 205361653 184278079.8 192135970.4 195587429.6 196045976.9 218220388.6 195602946.2 202758067.8 209474685 87066557 97117634.7 184385083.1 190100712.2 194771348 187692374.6 196031813.2 186020247 194732058.3 203701274.5 184049906.6 174307953.1 208644185.8 196142743.1 189297859.9 177149527.5 213245559 233752612.9 165532483.6 204590318.3 182398281.1 188077896.9 182207678.6 82107424.7 87396345.5 54771670.1 90028652.3 102882638.4 94528721.8 177798426 146573749.2 164349987.3 173134974.9 168894065 155287656.3 187309442.1 189706050.8 190486979 186828085.4 200599562.5 164748171 191673129 193950006.3 180833391.3 177191723 215135183.6 182332650.3 189116779 215577364.1 101378208.5 190004487 245597695.3 210600026.4 210699059.3 194410364.3 170833925.2 181879513.4 190281927.5 223895861.3 190219180.9 209172891.2 201413795.3 185853701.9 105828675.7 193599552.4 210685834 220095283.6 241030280.9 203459900.9 183672059.1 197031663.1 231824699.8 135883744.9 147946413.7 105524771 67435866 91525426.7 88529795.9 181755063.7 167486163.6 139138304.5 190190166 172251298.5 150133679.9 166558219.2 141383847.7 177653528.4 223716139.2 188694226.7 202526212.5 202231200.6 133378262 186110403.6 220670694.2 221810457.5 210944833.9 226598597.3 198847126.7 208869710.4 118670971.4 96455013 224190698.5 224516978.1 213765427.2 205031989.9 211408521.3 229578100.2 202799613.2 158602629.9 233221227.4 161340438.5 181369261.4 209534313.6 202660151.7 234149511.1 213378813.4 182840523.1 176917302 216508863.9 189174568.3 214614385.1 173543792.4 135833320.2 91183819.9 71288438.2 79579270.4 97366666.5 97686011.1 205583113.3 194703916.8 164233757.1 212963766.7 219110451.6 167129198.7 196047178.1 162797694.6 195975042.8 191013944.2 168629191.8 166797183.6 169429305.1 169091595.7 216812112.6 208120733.1 151002158.3 208063888.1 189160625.5 230189964.5 96095892.5 89715367.6 232444289.7 221853870.2 241134606.6 186025289.2 222382890.7 202343855 234101867.8 175563987.8 181352092.3 162757980.2 85094315.4 202247199.3 200087462.5 204094229.3 232595909.6 233191902.1 234708214.4 195015546.2 173280714.3 126637397.1 125126735.2 88828890 193158589.1 152.8837_26.3 C13827 Chloroform M+Cl Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 152.8837 26.3 4 152.9185_25.6 3633677 7251465.8 1451605.1 1355599.6 2448866.9 2618810.2 0 2534261.9 2360577.2 3195068.4 3673598.1 2553548.8 1521941.9 0 1943603.6 3288648.8 2780844.9 0 2106490.7 0 2508578.5 1818385.9 2069725.5 2076876.8 2171573 0 0 2374060.8 0 2301451.9 2854566 0 1380356.3 2389451.2 0 1626672.6 3138738.5 1209655 4744932.6 2866156.4 2563703.3 2338678.1 3366696.2 2173365.5 1680728.2 0 2728198.3 0 1871057.8 1980568.1 6525684.2 3599114 1595921.6 7299388.4 2820201.8 3288013.3 2565776.5 3124849.6 2464745.2 772668.5 4554513.2 2329620.9 3009678.4 3188001.4 1577406 2187142.1 2660507.6 0 0 1720285.5 2158478.6 3218665.3 3674049.3 2967370.6 737893 0 2616253.9 2597755.6 2599484.2 2484623.1 3654484.8 5893360.4 0 2292996 2579066.8 2913025.6 2426329.2 2057728.1 0 2519524.8 1770032.6 1087595.1 2964355.2 3046683.8 2907303.5 1492157.1 1744271.4 1154595.6 1182174.1 2866457.8 1831750.2 7756619 3714951.3 2582286.6 2146200.4 1504742.3 2310075.8 1966176.6 1559497 3864459 3435822.7 3135823.5 2178296.9 3593296.5 2413649.2 3400522.8 3030477.2 1557638 3182410 3106593.5 2150016.8 2278519.1 2667160.7 0 1651016.9 3632928.4 1048161.1 0 2651536.9 1235376.4 2100294.2 1986247 1244396 3184994.9 2643228.2 2864062.5 2874083.2 0 2552640.5 1678812.8 1796904.2 662507.1 3438772.5 2963630.7 2622073.6 4554134.7 3834582.7 3534722.3 789447.8 3887179.8 2023620.8 1139842.7 4237449.3 2624379.8 480602.5 1057001.7 1570306.6 2588454.6 2760672.5 1706338 1538559.1 1698522.9 870119.5 1123933.3 2984823 2066318.9 2912505 2870564.2 1495394.5 3514729.7 3293378.2 3931653.8 806951.2 1456622.5 2858856.2 4206626.2 2115412 3827171.3 3980727.8 3410660.1 0 1793618.4 2982446 4621698.9 3761023.1 999028.3 3042400.7 0 3458520.7 3931041.2 2494733.9 1844788.1 3379676.7 3750266.3 3498366.6 4081576.3 963664.7 3497872.2 0 3190489.2 0 6408470.9 3961915 2650109.2 2240398.8 3799528.9 2607637.8 3424676.5 0 2423010.3 3825409.9 3215545.1 1660366.3 2980099.4 3087033.3 1739247.7 2112731.5 2751883 3458983.9 2635032.7 1248430.1 3940244.7 606416.8 1553389.8 1401578 2932845.6 3996686.6 3136489.9 2409499.2 134014.9 1081132.8 2904281.7 3315747.2 2369454.3 0 2553162 3812233.9 3122642.4 2279421.5 184199.2 2112437.4 2430493.8 3177891.6 3972344 1902566.4 622360.6 3360323.1 152.9185_25.6 - - - - - 152.9185 25.6 4 152.9392_172.1 5494595.3 2240245.9 3414811.5 913150.5 3983305.8 3953991.8 4391471.4 2616459.3 2554069.2 3840116.3 3748163.6 2557597 4206072 4110188 3252369.2 4153400.8 4421316.3 4069679.4 2646243 4021532.7 3955315.7 2564136.3 3708497.1 4293490.9 4185570.7 3064641.4 2886561.7 3907618.3 1383495.7 1171292.1 3893057.3 2841631.2 2056623.6 2155162.2 3955040.5 3270006.8 4168780.5 4352888.1 3923731.7 3082727.3 3419249.4 3246122.6 3421851.5 3601208.5 3104225.3 4399247 3334519.2 2822145.6 2433255.1 3653158.2 3407533.2 3051392.9 3284189.1 2121305.1 2512055.4 4227624.7 2740330.3 4170312.1 4623159.5 4373919.3 4298953.8 3214455.1 3435678.4 3569302.6 3114266.1 4741286.8 4003915.3 4235047.9 4639020.4 4501891 3055390.7 4270049.1 4107588.7 4409600 3259749.5 3315518.9 4185013.8 4712494.9 454090.4 1692304.4 4158178.9 4835679.9 1727108.6 4191781.2 3009776.6 2873397.7 2886214 3144900.4 3274876.6 3146093.4 4442890.7 2777922.9 2811109.7 3128796.4 3192947.7 2767337.3 1738150.6 3158345.5 2562775.5 2075459.3 1859056.2 3007390 2923674.5 4237871.9 2898052.5 1712484.5 4418408.3 4339986.4 1996029.2 3138569.4 4450305.9 4264991.6 1910578.3 4482910.2 4498671.2 4215786.7 1742927.3 4067290.8 4346707.8 4618875.6 4197081.2 3203176.1 4443034.4 2383260.7 3085219 4431116.8 2433163.8 3268085.4 4447670.7 3875246.9 3126989.5 2925598.7 3290336.6 3170691.5 4367711 3635224.2 3290644.2 2826429.4 3505296.3 2212599 4727614.1 3237390.2 4557022.7 1746114.2 2045287.8 2211502.6 3926047.8 3945262.9 4006974.6 3005445 3509603.1 1967203.8 4144769.2 2818243.8 2707291.3 4578157 3203158 4508674.8 4431915.3 3341331.3 4463539.2 4240895.5 4462787.7 3403845.7 3356652.8 3611867.8 1642288.3 4498482.7 3027257.1 3014162 2058660.1 1948913.5 4490059.2 3829313.1 2459643.3 2997065.1 3172670.2 3231949.9 3259196.3 4699426.7 3447453.2 3232205.8 4615820.1 4704565.5 3126513.5 3267036.6 3405143.9 1832175.3 3209228.7 4663340 1837919.1 1898605.6 4599466.4 2695631.4 2027790 5130229.6 4793882.3 3618708.5 2308366.8 2044807.6 3174400 2674564.7 3075308.4 4459166.1 3141531.1 4362187.9 4474981.6 1886397.8 4089843 4133416.6 4251418.5 3343052.1 4270261.6 3373560.2 3371963.4 4940836.2 3257397 4668118.1 4628414.4 3325246 1956072.1 634505.5 3549042.1 3485080.7 3356078.7 4388155.6 4370131.1 3188808 2064186.7 4560746.2 1965340.6 4490645.1 1884714.1 1787634.7 2725800.9 3045905.2 4674084 3318212.3 4609508.5 3352867.1 3331061.4 3825462.3 4207817.4 3372121.4 3402957.1 2834721.7 4392344.6 152.9392_172.1 - - - - - 152.9392 172.1 4 152.9436_120.1 619750.7 407095.5 315522.1 268456.9 367816.6 453947.7 590625.5 224595.4 351134.3 335324.3 394906.2 188033.5 344410.3 560493.1 267981.8 299238.8 176415.5 347665.1 350184.3 209438.3 221619.9 218693 220501.1 143279.1 503869.9 281908.7 258993.9 225601.6 484249.2 227445.2 483096 376105 360952.3 239524.7 385153.8 434521.8 134960.6 589596 349362.4 290552.1 458598.2 310999.1 294712.3 463672 324212.8 266501 352677.7 546443.8 262084.8 273575.3 392750.8 310809.8 282865.9 263138.7 434188.3 373934.1 380957.7 383020 518671.8 378208 541308.4 284858.8 528269.9 256660.5 299419.1 493758.7 665771.4 295432.6 464297.9 293777.8 150101.6 93605.7 279240.6 514524.3 237530.3 161736.3 376497.1 490915.5 316994.2 430688.6 197869.6 312830.6 524873.7 269233.2 415269.9 332905.7 402976 189557.6 213919 293770.8 283584.9 298323.9 339588 428338.2 218544.7 495620.4 436872.7 249379.6 241679.4 221642 303428.9 167807.2 312589.7 390037.3 302129.7 271706.7 484242.9 596040.1 528829.1 320407.2 471057.3 324960.4 328433.7 423165.6 451842.9 453425.7 308131.2 229161 447884.9 178704.3 152935.6 494154.9 256985.5 269159.8 651729.4 460437 291041.1 374215.4 400315 409128.8 390674.2 354142.8 302294.6 225701.4 160588.1 294423.4 263300.2 318292.7 241001.1 542910.4 475580.1 266258.4 268668.6 359137.8 229394.9 540360.4 220262.1 245251.4 174327.9 370903.7 246002.3 155576.2 394857.8 180833.7 510838.2 230034.9 506780 348574.8 244400.9 331651.5 559447.2 284968.7 247395.3 206799.4 295829.1 128416.3 252347.4 358359.3 367904.4 445420.9 252667.8 195631.7 448753 257049 149664.9 623337.8 451529 514918.3 589071.9 275287.9 345882.6 396720 315497.1 240438.5 363945.9 327546.8 438505.9 317259.2 362208.3 392550.9 367077.6 476698.9 223724.7 284491.7 461853.2 503331.8 347587.8 164254.6 333570.6 304687.9 354348 204398.6 323998.5 202374 92005.7 360990.1 192910.1 373344 399237.2 288214.9 505763.2 376197.3 338561.2 216272.5 441121.6 452128.9 268452.3 172227.4 647032.6 330381.6 342308.3 181112.5 218226.1 212021.8 571619.5 246353 300145.9 197792.3 478516.7 396213.6 270830 197974.6 482416.2 606084.5 397661.6 319789.2 334007.4 284817.9 360569.2 398633.3 425602.2 432056.9 333609.7 436048.1 333354.2 325293.5 440257.8 152.9436_120.1 - - - - - 152.9436 120.1 4 152.9782_147.6 48553137.8 32303706 28183826.9 31145620.8 42578592.5 40307425.8 39019473.1 40156955.6 40734572 44161524.9 40979595.9 44905820.1 44366209.6 40078882.2 41882262.6 42104703.7 43821981.7 42031804.8 41519943 45221874.1 46669384 43547723.4 39461420.9 48656701.1 42489670 25888393.4 39075448.9 40613370.5 39917115.6 43081359.2 43482357.3 38875123.2 46223401.6 46648235.1 42470545.3 47149578.5 45640422.1 38888553.5 36168268.1 37971098.4 69148432.5 36758661.6 38924782.4 23825414.7 36006801.3 22400862.8 39178625 36995305.6 35896822.9 31763518.6 16920587.2 22477971.1 36711066.6 27812199.4 32164333 40489168 30108164 42509839.1 42088980.3 40254935.4 41615448.1 39658258.2 69045843.7 40311229.3 39808310 42184747.3 38799690.9 44037602 42315153.7 43371563.3 39339074.5 43784026.4 39334001.3 41189849.4 36183067.9 26591933.8 39738713 28447462.2 40105804.4 41513824.6 39309333.1 41377211.1 28820946.4 42771234.5 37459367.3 40292808.4 29465910.1 42224924.5 39415383.4 32175428.4 69967644.1 43674947.5 43467809.9 43257889.6 45662802.4 42736413.6 41174823.6 37249474.4 38591019.2 38047949.1 25867711 35240009.9 36099445.1 41670524.9 44558565.7 40143776.4 46558694.1 41870500.3 44355001.7 42965431.6 45115519.6 41076365.5 45904976.8 39648597.9 24675183.7 43890912.1 43964069.8 25003728.9 44036289 42477161.4 42898385.9 43907228.4 45055981.7 13797929.5 43955306 44196565 47203677.5 44710874.8 27550370.8 43414163.7 43105029.2 43616543.4 46767621.2 38093444.7 47573519.4 42210196.8 26903753.2 26119164.2 27607413.3 42324272.5 43607642.2 40512605.3 41794660 44979750.1 43127647.1 40790019.2 38246390 32436832.9 35688043.8 44794763.9 43866419.4 40817624.7 45788341 33021361.4 46771927.9 47915627.3 32454523.5 35396041.7 34913541.9 22875344.1 45020854.8 48408473.1 48311834.1 35571341.2 43802505 34763801.5 31393364.2 48742836.3 32413771.1 34416567.9 45690338.8 45776352.2 34263772.3 43103976.6 24342772 45467758.1 49365619.9 45943315.3 44720440.3 45510543.1 46263445.8 44966176.7 45895443.1 47440562.8 18960627.2 31917076.4 46005459.3 43338519.2 32995504.5 31757597.4 44310965.4 47266249.7 21985875.2 33919814.9 45515554.1 43504922.2 28397881 29682449.7 42263862.6 35044891.9 43820287.4 42884486.3 36956164.3 48752301.6 47363827.1 35250874.4 47716399.5 46261239.4 34869531.7 43236599 34384272.7 38867383.9 23596394.4 33768526.3 22876711.1 43727567 25372155.5 39522097.2 34109327.7 43660280.9 24032859.9 45642583.4 42165166 42752671.2 37837420.6 14876240.9 38444671.4 46272781.3 45832535.6 45317416.7 37445392.8 45787887.3 37573571.4 22641748.9 48817942.3 34805893.8 45605259.1 44215372.9 34922214.6 35152764.1 46474683.2 48241058.9 45721536.6 44827991.9 44615453.8 45646770.3 47702056.5 152.9782_147.6 - - - - - 152.9782 147.6 4 152.9864_20.6 0 0 0 0 301333.7 556875.9 0 0 0 0 0 0 2833048.4 0 0 32439.7 695788.1 2269925.6 0 0 225705.7 0 0 148443.4 0 0 0 0 916138.9 0 442533.6 0 0 0 0 0 0 0 0 1746392.4 0 0 0 478534 30691.1 0 987608 16534.1 0 0 0 0 0 0 4212704.3 271619.6 0 0 1302086.2 1119810.4 363698.8 280087.5 280419.5 284627 258421.6 293880.8 0 220643.2 257272.2 350783.3 267841.6 1397076.8 0 895674.8 0 0 0 301225.1 0 324212.4 315891.1 495415.7 354642.3 202935.6 277192 307151.3 364426 305687.7 277271.9 243921 301470.6 310643 0 0 274733.1 252894.7 241553 975009 567278.2 1312421.1 219331.7 0 0 950038 0 2011405.4 1316993.8 4014876.2 220716.3 256460.1 251359.5 787514.1 268303.7 359763.3 243836.9 0 364116.2 652699.5 671273.7 0 233226.7 255056.8 0 361901.4 322600.4 282570.4 0 206747.7 228165.2 0 294919.7 319782 251993.5 0 0 0 0 0 0 0 249471.9 272855 252292.9 275323.1 211429.3 363601 0 0 0 0 0 0 0 45602.4 0 0 0 0 168 0 0 2124981.5 457969 0 0 0 0 27334.8 0 0 0 0 0 0 0 352091.9 0 0 0 1378867.5 0 0 937627.1 0 260800 0 1136667.8 0 244532.2 0 1998098 268857.4 827268 0 285350 34678.2 0 2583801.3 0 474884.2 0 0 811309.5 246252.2 187715.9 0 194814.1 0 672816.5 214089.6 218813.2 193305.3 0 194855 616031.9 223368.2 0 0 238843.7 684884.9 2064489.9 202334.6 0 0 466139.9 191017.2 266112.9 0 1865766.6 224084.6 0 0 0 159844.6 130334.7 583767 0 209844.3 230263.4 0 0 516972.5 3957005.2 0 0 0 0 152.9864_20.6 - - - - - 152.9864 20.6 4 152.9959_19.5 0 452580.6 1327537 0 299423.5 73528.4 0 43702.5 0 336465.9 0 1424336.4 86253.6 1226236.8 782278.9 2196250.5 871538.7 390364.9 0 1563405.9 955331.8 686105.3 1408811.8 137999.7 177076 0 1330108.7 3483430.1 479955.3 0 353888.5 0 0 1853485.5 469664.4 0 0 450671.6 0 0 1069218.5 1128960 963929.3 1030361.9 1678531.5 0 0 0 868544.8 37945.4 359556.7 0 3193849.3 402608.3 914285.8 205035.5 2071632.1 151754.7 925403.7 179175.4 225176.8 0 342842.5 144396 910134.7 138110.3 2422856.1 159210.9 1078325.2 179224.4 919367.8 145576.6 875919.6 2389930.9 0 1835632.5 276610 250072.1 234828.9 161935.5 468304.1 181642.4 194670.2 212135.9 143085.7 156862.3 166457.5 768600.1 147855.4 139541.6 167256.6 155369.9 158328.7 2316144.9 228056.2 200477.9 146939.5 579258.3 1038551.1 0 0 0 2896227.9 187700.3 272345.1 308746 316435.9 211014.5 210294.9 210557.2 223375.4 221416.1 197685.6 331419.1 0 757357.9 449559.4 1658733.4 184386.6 1764795.1 236467.2 619728.8 580230.7 1605736.3 172445.2 227411 212602 491271.6 682779.7 188575.3 191929.8 1528020.2 195045.1 250718.4 213438.5 3260426.2 216195.6 0 506545.9 236866.3 208648.6 185259.1 183658 169821.3 264738.2 304658.5 1734278.3 2376775.9 0 436884.9 0 0 1154129 911419 173492.2 459108.1 966190.7 784963 637655.7 549139.7 1118939.5 175233.7 4057791.8 297921.9 361121.4 171905.3 185373.7 206225.8 720754.4 134621.6 566256.9 160479.4 146919.1 1599034.9 946272.2 1168325 2472371.4 174803.8 146332.6 348447.2 1374378.7 137294.9 211538.4 519733.5 149027.9 177946 181136 0 667288.2 278832 236246.1 167829.3 158089.7 174765.4 184759 159331.6 1559257.1 1251555.2 0 1426690.8 1502151.3 0 314177.4 371246.5 353962.3 266514.8 331798.6 323595.4 299863.9 543754.3 501429.2 315758.6 326370.9 1727928.5 613659.8 400797.8 404538.6 334640.7 282151.1 313093.1 260021.4 363381.6 0 3768238.9 414488.9 574670 215148.4 413177.5 495318.9 503741 1739772.9 270104.6 2074370.6 534099.6 304761.6 368014.8 242235 339139 855153.4 299212.7 511124.8 354634.6 296589.3 149077.7 760277.8 1406905.4 263120 152.9959_19.5 C02876;C03505;C03947 Propanoyl phosphate;Propionyl phosphate;Hydroxyacetone phosphate;Acetol phosphate;Glycerol 12-cyclic phosphate;132-Dioxaphospholane-4-methanol M-H;M-H;M-H Multiple NA;NA;NA 152.9959 19.5 3;3;3 153.0194_29 24318272.3 20618387.6 17103861 17273825.7 31751356.7 12148593.7 50343174.3 18830405.1 35464056.6 20769780.2 33797156.4 39995364 25794381.2 121938854.3 66365084.4 26332961.9 21995445 44828637.2 28639064.8 37974674.8 38228758.3 29300324.4 53990506.1 51725218.1 24988347.2 16157583.1 17748847.1 25313051.5 23715643.6 40038517.2 25048572.1 20693670.4 30277118.6 31598847.9 151855112.7 26724318.1 52056072.4 22552834.3 55831665.3 33980786.7 28236975.1 55204272 60815046.8 31155225.7 21350792.1 14193811 24932671.7 50234543 16390641.4 16780763.7 25617127.5 24263374 18235953.6 16352816.2 61266405.3 58438906.5 5798064.8 6408420.9 27513837.1 52101577.7 42188185.1 25271545.2 47379355.3 58877847.8 44642705.7 18871500.5 41341154.8 15059700.4 27447974.5 18799591.3 24366109.8 23544990.7 25931095.5 122255106.8 17230197 18124463.9 18585075 24323250.6 13624714.1 22554280.9 57254847.6 19027328.2 23875389.8 21898238.9 65290704.2 42837941.5 61277441 23978499.2 52140565.7 17589765.7 26147058.1 68258251.8 22732559.1 118238744.4 24596394.1 13162945.6 46894184 18825300.8 19332650.4 32065011.8 36673573.6 15963631.4 18166407.3 24320325.3 49943324.8 49551997.4 13268000.1 27826712.9 36878294.3 0 35953535.8 50478049.5 40311965.8 30120327 34498836.1 83575632 31166396.6 11942086.2 28276100.6 44775015.7 28870847.1 13276371.1 18519995.5 19290195.1 14934067.2 37474818.4 27335226.4 15381674.6 33980719.5 0 105570035.2 54207286.5 46233041 63639559.9 99342774.2 47926649.4 11990595.9 8765979.5 46077974.1 44092975 31985208.8 85982500.4 28215289.7 37166352.8 38959387.2 27252503.4 23257980.4 22859753.8 31594045.5 29861049.7 15697526.4 13057701.1 40461327.9 5927858.6 20541446.1 10113931.1 17141091.7 21996284 15962834.9 25174593 60039328.3 44884984.1 27960099.3 85108832.3 18387107.4 87697065.2 18593511.9 26864076.6 27646830.3 20353605.5 64907180.2 37863748.6 58657651.4 14324835.5 16206133.1 6147764.7 32882219.2 31308918.9 43923887.7 20423895.4 36584890.1 92186639.6 27440607.9 4965068.2 38452199.7 106368422.2 37045631.6 57136130.2 40121538.9 12524207.3 33749804.9 79560031.6 63327771.1 47599288.3 24508719.5 20243918.6 24345008.1 13981113.1 34358861.5 25645643.7 16953853.3 17446479.8 33215967.6 39520515.6 11098038.5 42429715.3 15481199.8 54368674.4 25381294.8 35050763.8 40997960.4 38668028.1 20501053.6 36147871.2 108393994.7 33155589.3 31307895 2059774.5 51798212.7 11462480.6 15465750.1 14792785.2 14485783 14959477.2 33683486.8 14233026.6 83489159.8 113908804.5 62383616.3 51498565.4 3113480.6 61264525.9 66956087.6 58189462.7 19566000.6 31496342.8 19850175.2 21131524.6 48242569.9 58433296.3 24499117.5 51496878.3 13874812.5 16333436.8 17717016.8 33120684.1 30112179.9 153.0194_29 C00196;C00230;C00628;C16748 23-Dihydroxybenzoate;23-Dihydroxybenzoic acid;34-Dihydroxybenzoate;34-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;25-Dihydroxybenzoate;25-Dihydroxybenzoic acid;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;Patulin M-H;M-H;M-H;M-H Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N 153.0194 29 3;3;3;3 153.0558_143.6 382683.2 381670.5 193660.5 263352.1 328599.2 273535.8 348110.5 266210.9 143921.9 422794.3 267364.9 196022.1 192026.1 154518.7 159121.2 215413.7 176484.1 177797 159261.7 208759.1 259300.9 153800.4 292606.5 300715.4 473657.7 215273.9 156280.8 240576.8 400156.7 314216.8 212961.8 290027.8 171850.5 119063.8 178767.5 241345.2 295782.2 139327.9 195356.9 188721.8 241844.2 229405.5 210948.4 192642.4 288906.2 195133.1 300188.3 211766.2 277507.7 186829.4 457148.6 120202.7 337145.1 318584.6 191805.7 212566.3 167380.7 234869 296506.1 140745.9 152749.3 264187.5 114945.4 209039.4 118348.8 253893.9 193288.1 243027.8 98984.7 269471.3 367801.9 310851.8 282851.8 260854.6 266360.7 250926.5 292187.2 192196.1 182822.9 444013 322842 367954 294788.2 364789.3 237614.6 205233.9 159030.1 238123.4 210636.8 183056.7 184791.8 348575.6 152537.9 223953.6 108142.6 315204 300318 413324.8 334825.2 362716 207923.1 352594.9 170759.1 196466.1 333341.6 273438.9 180254.3 365711.5 185374.9 275283.4 249111.2 156455.8 186258.6 280586.1 172651.4 225539.7 321766.1 221486.2 149764.2 342422.7 250416.7 254576.5 208564.4 180011.6 188913.6 258957.6 343852.8 111606.2 371975.8 227043.3 353133.2 336362.5 149571.9 239801.4 344636.4 406613.9 176267.3 101661.3 327911.6 139039.7 323069 330421 379233.3 104267.7 214689.4 134976.3 215685.9 307408.8 179669.6 274532.6 340941 95499.8 156644.4 221695.6 120221.4 250814.3 367709.7 199393.5 61295.9 221265.5 333344 226797 376668.3 197565.1 249945.6 186738.1 279327.7 247393.1 185468.7 180212.2 226119.1 211088.5 311646.3 344690.7 145138.9 262845.8 256198.9 300624.3 278251.2 252509.7 221772.3 267046.7 156119.1 356436.7 252125.3 75837.2 178549.9 75260 329306.2 226294.1 367184 316732.8 241031 296775.5 434945.5 258094.4 256869.7 300609.2 356548.2 263958.6 236608.1 222349.9 286329.8 314746.3 379747.2 216782.8 177903.2 111746.2 181441.7 189555.7 331313.2 119796.7 304162.7 161953.2 266509.7 241658.3 490991.9 247954.7 181954.3 109014.2 293859.2 230396.9 217996.3 134051.4 202890.4 312614.9 258810.2 161087.8 119263.1 251029.1 109224.8 368659.1 237773.4 231174.3 135149 323728.5 211624.8 355169.1 333306.7 214579.8 393542.8 261742.5 305093.3 250532.4 317197.5 278300.5 275102.3 153.0558_143.6 C06317;C10787 Vanillyl alcohol;4-Hydroxy-3-methoxy-benzenemethanol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;26-Dimethoxyphenol;Pyrogallol 13-dimethyl ether M-H;M-H Multiple InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N;InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N 153.0558 143.6 3;3 153.0558_64.3 856599 256635.9 313747.4 347618.9 233461.2 59763.5 476795.6 266086.6 239233.8 914579 98852.8 202293.3 208138.4 226877.3 211098.9 275502.8 334117 308109 1079218.9 551301.8 243877 192221.5 98424 353563 402131.1 77867.4 475739 128266.5 215006.6 257074 506537.3 132859 226643.6 230622.1 60373.7 502952 205297.1 746634.2 468346.4 314825 165837.8 211652 410428.6 373231.2 619851.1 68812.7 260748 177835.8 108603 215272.9 408233.3 274319 307051.9 146843.5 1364252.3 319195 308994.4 188617.9 362209.7 362127.3 476985.3 270639.8 314650.6 1379219.5 270679 227251.7 270241.7 163474.9 577640.7 352801.2 407929 345671.3 363431.6 259971.4 231208.1 183218.1 182329.3 219591 204553.3 205239.3 253248.5 338167.5 476291.4 247974.3 457535.3 252416.1 370896.2 268795.1 279978.7 198338 238112.1 212722.4 267009 397806.2 221245.6 287177.9 276033.5 169699.9 287373 183261.3 342624.2 94179.7 125063.9 339947.6 146427.6 421184 276782.1 197870.5 476936.8 327493.1 213379.6 57182.1 0 270484.9 280552.3 182561.4 473612.7 184910.3 180121.7 373174.3 110783.9 416334.4 151834.7 155120.4 484228.9 183928.1 263450.2 421174.7 495411.1 426879 637629.4 572296.5 276933.8 394985.2 445934.9 344611.4 441290.2 194094 306304.6 735417.4 289247.2 375443.1 274180 853438.6 352799.3 451325.6 293412.5 129979.5 213980.3 513470.8 419837.5 92797.4 249069.6 759535.2 230194 202642.1 111163.4 458462.6 372402.6 101910.1 68319 386859.6 155412.1 216606 311930 786321.8 357215.3 192494.6 492198.9 275986.2 249979.1 137529.6 257508.1 0 158567 219905.5 925935.9 233304.9 392483.7 152795.4 257614.8 1086820.7 226510.7 263603.3 269329.2 461808.7 768009.5 263506.1 204615.3 234852 163231.4 432542 174016.9 498237.3 449538.2 310511.1 278190.3 72092.7 173382.7 23108.9 276348.4 360562.9 84891 189408.6 37899.2 437293.7 487373.7 223185.3 329236.5 599257.5 879303.3 580623.7 344110.8 0 379873.3 158517.6 375625.1 18711.3 333880.6 151548.8 529821.7 268353.2 298534.9 64492.4 208462.5 504765.8 358082.1 216580.1 479303.6 228451.6 139503.7 235565.5 309033.2 265251.1 225410.8 540585.4 327175.2 181597 205247 398047.5 279242.5 73237 575062.9 479223.4 242428.7 1071103.3 423186.2 153.0558_64.3 C06317;C10787 Vanillyl alcohol;4-Hydroxy-3-methoxy-benzenemethanol;4-Hydroxy-3-methoxybenzyl alcohol;4-Hydroxy-3-methoxybenzenemethanol;26-Dimethoxyphenol;Pyrogallol 13-dimethyl ether M-H;M-H Multiple InChIKey=ZENOXNGFMSCLLL-UHFFFAOYSA-N;InChIKey=KLIDCXVFHGNTTM-UHFFFAOYSA-N 153.0558 64.3 3;3 153.0922_149.5 217979.7 186704.6 177739.3 229587.9 264699.9 118297.2 299404.9 261430.6 218266.9 220340 205363.8 219170 155050.1 268331.3 278877 193316.1 213633.5 468613.9 288457.9 123654.6 201091.1 195911.3 235965.4 232511.8 194603.4 209577.8 177431.5 779456.7 335292.6 250831.6 250544.1 337280.3 299397.6 199860.4 331084 282458.1 143812.8 227946.8 99098.9 269049.6 309088.2 309836.1 232176.6 314909.4 205986.8 207269.9 370373.2 247132.6 388382.4 129605.2 263783.8 274284.1 348078 290484.9 130368.9 217247.9 82299.1 127412.2 233382.6 254736.2 32932 396861.1 96045.5 154448.4 166590.5 286724.8 286041.5 84765.3 274796 269298.8 205209.4 337116.5 254222.9 285156 316235.1 357638.9 154975.6 412907.2 126188.7 126153.7 164176.1 223131.2 255604.3 325166.9 414047.4 300034.7 278629.3 232383.1 215485 285843.2 220876.1 297980 521795.7 144027 385618.1 313305.2 145729.8 412453.9 261210.4 308293.1 85588.4 346574 445131.8 280609 347463.5 276503.2 297982.1 275219 199602.4 474933.3 240493 446206.1 236248.4 214851.3 155956.1 243626.9 258991.4 146149.2 173663.4 281280.6 163697.2 288129.9 304266.3 259698 151467.7 391817.8 308668.2 84815.8 264207.3 296725 260829.6 252759.1 165395.1 305963 72076.7 249815.9 170458.8 145027.4 169852 176264.4 327356.1 210351 184720.3 180985.7 362632.5 87019.3 452371.1 387831.5 311250.4 240052.3 331652 70892.2 335479.2 188514.6 76609.8 170280.5 135952.6 348048.6 339556.3 275145.1 345788.2 373233.9 201844.4 228859.6 213224 497688.3 290399.4 198879.5 258203.5 353990.1 218758.2 279267.2 280167 76042.5 123552.2 336673.3 189859.7 153916.9 250279.8 285722.3 420391.3 122378.8 221394.5 183736.5 71267.1 311492.9 252798.7 143223.3 215185.6 229214.4 157248.9 522819.2 404351.8 350187.2 243129.1 305540.8 227849.9 300468.8 273684.2 210885 222429.3 123551.7 402580.5 440895.2 216349.5 185349.5 229732 416020.9 429989.9 394452.1 310289 101680.9 201092.4 290862.7 444598 218965.3 161431 233303.5 402848 123970.4 282918.5 284132.9 121987.2 236386 284584 160531.6 190525 84841.9 226203.5 315738.2 95262.6 332210.7 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50929501.8 57107253.1 53964286 51225247 49690167.7 49503308.2 50573455.1 23002430.4 22247304.6 42925787.6 58647310.2 64617075.5 52058532.3 63495563 38382419.3 43132719.1 21488220.2 39988891.5 50346700.1 45451251.8 58830624.5 49533934.1 38946081.4 55268167.2 64886267.7 45924526.4 40220224.2 40190681.1 45024710.5 50849668.3 31786552.3 28062793.1 26969163.1 35930077.9 24742402.7 22627250 47120352.7 51603115.5 47359636.4 54551904.7 47272229.9 57200342.9 61849000.5 53876328.8 49687070.7 44563948.5 65457131.5 48383254.2 64140989.8 44791417.1 59108370.9 48405192.4 52480706.2 51100958.9 49778751.4 59171775.8 23466924.4 23207035.6 46111294.7 51170073.6 49252810.5 56806630.7 42893872.8 56784615.7 45429296.7 53935347.9 45828959.7 55226046.5 46886506.9 43673763 50108023.4 39209828.5 49512305 35734431.3 55565793.7 48735403.1 55592567.4 42942249.1 59941942.5 23301488.1 21081461.9 28426270 38534949.2 24481703.1 26189947.4 48258710.4 44261737 38907148.6 51006647.8 45196171.7 57983450.1 61148110.6 56463883.4 43634566.2 61372783.9 58805093.5 52307442.6 48361049.1 51757994.7 45249524.4 39908954.3 55093174.3 44822486.7 53278817.7 50351704.5 30796675 48142063.4 54041687.1 34706994.2 47792598.4 43777885.2 53353728.4 53597456.8 57083173.7 48952554.6 43923142.2 53151184.2 46742033.8 45280201 14668921.6 54150010.9 47673566 48926123.8 45724011.7 43071769.5 42338514.7 47183612.8 57345132.9 32703526.5 37479638.5 45047934.1 39180724 27341891.5 21759299.2 54987658 36207797.6 30798526 45844146.3 50585562.2 34940874.3 37747277.7 45466691.8 50256449.9 61965040.8 44008255.9 47726094.7 44376399.4 33673159.5 46835322 61546687.3 53011738.2 55110260.1 46524871.5 47762459.3 49004435.2 30003792.3 25560005 48257448.5 52629191.3 52167822.3 47426753.5 62439582.2 58660529.8 45520657.5 57477583.7 54585721.5 48479583.8 45237319.8 42963339.7 43309356.1 49283071.6 65843133.6 54900791.1 44111177.2 53377002.7 55464054.5 49591487.4 53218944.9 29256569.2 19552683.4 37990349.2 38432484.7 27395279.8 30534564.3 53925164 42000569.4 49733511 50457171.8 57724735.7 64550974.5 52779160.6 46918963 47370285.7 48027358.3 52532525.4 60849008.9 51560644.1 51967289.4 55841433.1 43952721.4 46923783.3 53846985.3 48396089.2 66634765 26590142.1 26042968.1 49904997.9 60817325.2 48628657.2 45119512 40494741.8 51927434 49687144 50380320.8 40634684.1 35339063.4 15589199.1 46233002.5 39629138.6 48338952.3 44559222.6 60511642.9 48864377.6 55050662.8 39512956.4 27809149.3 28946196.3 41167735.2 35635273.9 154.0622_28 C00135;C00768;C01162;C06419 L-Histidine;(S)-alpha-Amino-1H-imidazole-4-propionic acid;Histidine;alpha-Amino-1H-imidazole-4-propionic acid;3-(Pyrazol-1-yl)-L-alanine;beta-Pyrazol-1-ylalanine;D-Histidine;(R)-alpha-Amino-1H-imidazole-4-propionic acid M-H;M-H;M-H;M-H Multiple InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N;NA;NA;NA 154.0622 28 3;3;3;3 154.8688_18.5 110578.5 1419008.5 66684.9 57106.6 57207.3 49608 85463.8 87752.9 106068.1 104093 85041.5 197415.9 554117.3 63884.2 120610.8 33374.5 97623.6 592179 382055.4 41093.4 145032.3 618244.5 218413.5 52066 569225.8 509245.1 115671.4 426963.7 0 35127.6 363032.3 595547.2 140861.2 99985.6 65454 80742 164341.9 114369.8 137475.2 100949.5 277811.7 228031.9 32188.3 6829.1 35543.2 1178764 28880.2 311838.2 66552.5 44961.8 77993 0 0 0 840284.1 87219.5 96336.5 93663.9 30194.7 0 515353 977834.8 0 697875.9 0 25038.7 551265.2 108822.3 384732 34977.1 70923.9 97942.1 51178.2 53459.2 23334.3 0 75713 121078.9 109210.7 477140.9 90190.5 0 99328.7 137259.6 0 463759 400512.6 0 14272.2 0 0 0 0 20179.2 215826.2 0 34177.5 0 0 0 0 17334.3 0 271417.4 0 645867.6 407988.1 421123.5 0 0 63499.3 233793.8 0 6507.2 0 47800.7 56523.8 0 0 81052.4 71387.6 454029.5 190070.2 0 476279 115571.7 763853.2 19763.8 96741.9 0 0 238092.2 572975.4 165426.5 11746.8 89943 58256.2 0 0 519768.4 675859.8 0 0 87931.4 0 210104.8 0 995017.7 0 728047.8 535137.3 82360.3 717943.6 285742.3 0 46868.9 55364.3 97149 322252.3 33250 32488.9 41472.2 97562.7 45051.4 267139.9 63101 70564.9 125936.7 134034.1 158382.4 26611.2 45406.4 32556.2 68608.7 66773.3 310771.5 27739.5 0 142628.5 48298.5 246193.9 164885.7 309088.1 12939.8 56415.2 70652.4 13214.8 162662.8 41160.8 78860.4 127986.8 644565.1 0 0 155978.9 0 1358253.7 845358.6 1072187.7 0 1020114.4 348286.9 106479.8 98788.5 82103.9 0 76954.9 400255 173679.4 121741.1 92820.5 79661.7 64434.7 86358 98378.2 62045.6 208486.7 68863.6 67201.5 74740.1 179657.5 0 151360.4 1896240.1 157997.8 128651.7 152165.5 145951.6 83804.6 503315.2 70014.9 554607 214995.8 227571.3 0 106300 631089.7 454207.1 173948.3 72778 0 63056.6 126863.5 357600.6 81586.4 80806.8 79804.2 154.8688_18.5 - - - - - 154.8688 18.5 4 154.8808_26.5 60821727.5 22568586.8 31590823.3 34823254.5 55571214.8 47686262.5 67603695.1 55983394.2 58185890.5 57905905.8 68777185.8 55078046.8 71448225.3 63001299.1 72492811.8 67906829 60740290.6 53448791.2 60491355.2 62764544.7 70783488.2 58256631.9 63895318.2 68543177.9 62806747.1 30546182.3 28420034.3 54852147.8 54177433.6 70031640.9 71298027.9 70684389.6 65018218.1 70347305.6 76846288.5 59486473.9 64268054.6 60492990.4 60393426.8 62591595.5 76664636.6 61179294.3 73453091.1 57616925.9 57862733.4 59058790.6 54266051.7 52798503.7 39136120.7 31573691.3 21347494.2 24500851.6 34777092.3 28761384.6 64126478.7 70727763.7 59651782.4 58555991.6 57593554.3 60215820 51367562.8 73799569.3 66059927.7 66089595.4 58383851 64535936 60232880.3 62585272.8 60567314 62821788.9 69452441.1 62772836.4 70167113.3 67980921.1 27686183.4 30661555.8 66892519.9 64253501.2 66426158.2 60272517.9 60873847.4 60110185.8 64018178.7 64864296.5 63958002.7 57047124.8 66230905.4 63670799.4 61942961.6 62532355.6 69569241.7 63125721 54251342.1 68873301.7 62220303.5 59695707.8 62379563.1 27600836.6 28560275.7 21074782.5 30308103.6 32479148.5 28753813.7 56498942.9 52189593.3 56938727.6 57371726.3 64785336.9 55171844.1 58671647.8 58834933.9 63541080.9 62084697.2 62485395.3 50788735.7 66645279.1 64425211.9 60733862.9 59366862.6 69472259.3 60265687.3 70221843.7 61665988.1 34190683.9 63667271.7 59978038.2 64035559.9 60326168.1 59471029.7 55056088.6 62879154.3 70697009.7 71204015.8 61192190.1 61360744.5 63464974.8 61087698.8 39206637.2 54212271.9 75726866.3 77970733.3 77395798 60711764.7 60556407.6 67065451.5 74125821.2 48202580 49193865 33319648.1 26385159.1 34497576.7 32295642.3 54134700.7 59999556.3 47000994.8 64248369.2 54053463.5 54424142.7 51508388.4 50646994.5 58109673.9 53091773.6 67391102.3 83318424.9 67008163.3 67392790 55744262 60173048.6 68083416.1 69477934.5 68886432.8 67637136.2 60979712 40213213.4 33451442.1 75682338.9 66348965.5 79756957.1 55322429.3 63753729.5 68970421.7 62582394.7 53913722 78489304.8 46035066.5 63845242.3 62705694.4 60127704.9 78402944.8 78924475.8 54197890.7 61230173.7 48498605.4 45555314.1 73250231.6 65069119.8 44577115.7 30412073.2 23850708.8 25094183.1 29475991.6 30174381.6 67067941 70181212.4 58309779.4 75481620.6 70107150.2 67349110.4 58918618.2 59858510.6 64572281.2 67062623.5 48580179.2 65303514 62366456.8 56194199.8 64090741.9 68179536.5 48845306.5 62294103.7 55143965.2 75004924.4 33455581.6 31856590.4 74883155.4 66007635.5 78804063.2 58551507.2 73546160 65620447.7 60681398 48295888.5 65529494.2 53623057.4 33256289.9 66741971.5 65849836.1 59705596.1 68944378.2 76327064.4 68775608.3 69265850.6 53544929.2 36589088 41800580.2 29268234.1 56008583.2 154.8808_26.5 - - - - - 154.8808 26.5 4 154.8836_36 865838.7 0 0 0 835369.8 596088.8 737278.2 596959.9 723670 559747.7 915072 500358.2 697293.9 611615.6 952277 656042.9 536128.5 560755.5 653678.9 1024042.7 902085.5 613170.9 762317.5 1772062.8 1007851.3 0 0 669130.2 1090788.5 806373.5 790409.3 773307.6 658118.6 487451.6 533947.6 571729.8 654313.4 678616.6 0 0 423338 0 553772.1 826286.7 530045.2 882125.5 880213.6 400213.3 0 0 0 0 0 0 582042.7 853083.6 446921.7 571013.3 930074.9 1096110.4 858881 1233388.2 1060731.7 688764.6 842642.7 858223.4 863823.8 810124.1 1098824.4 1280939 885138.8 836806.3 636934.2 767331.5 0 0 634080.6 914734.3 727365.9 1127371.9 722965.9 1398786.2 1040445.7 587770.3 330875.9 800697.6 539205.9 811073.2 933752.3 606670.5 748894.1 421657 485094.4 633368.5 490564.4 638450.9 737823.1 0 0 0 0 0 0 1071643.6 830745.1 818419.4 1073317.8 989660 757300.9 1438245.7 973635.4 959840 1235131.3 939516.5 1019762.9 691823.7 691256.5 475294.2 617065.1 664259.9 632093 612494.2 438074.7 0 771400.6 559077.1 652587.7 400970.2 512328.6 777542.4 838544.7 0 666011.9 651803.8 842224.2 569712.7 512474.8 0 518467.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450088.7 506348.5 0 0 709592.9 0 0 0 0 0 0 0 0 1156261.8 912238.9 798032 704714.7 717383.5 823904.6 1067343.3 0 0 1139000.6 1081384.2 810440.3 1093052.2 923830.1 794579.9 917549.8 538763.1 0 596444.9 0 478075.2 547661.5 687709.2 362550.5 0 768701.5 353681.5 0 0 0 0 540650.9 154.8836_36 - - - - - 154.8836 36 4 154.8985_27.9 3317051.3 12221908.1 14932905.3 15294684.4 2770235.2 2879363.6 2598781.1 2896114 2168778.7 1741564.8 3527624.8 2636519.3 2064466.8 1590502.9 2181930.3 1859062.8 2742660.6 2417534.4 2100403.3 2595623.8 1878777.3 2040774.3 1921302.3 2200391.9 2148752.9 15747399 15462135 1615121.4 2009093.4 3834495.5 2225066.9 1948114.7 2375332.4 1958948.9 1563315.1 2709936.5 2146145 2590786.9 2116552.3 2277524 2422976.8 1695343.1 2973293.6 2178334.7 1728619.4 2235654.3 2759170.2 2922675.8 11546263.5 11835069.7 12977663.7 13382640.3 15409933.1 14977790.7 2122644.9 3821151.1 2244870.6 2068560.6 2016482.2 3187849.9 2281600.7 1788624.2 2480727.4 3243208.4 2200484.9 2388047.5 1992305.7 2233536.9 2986101.6 1893604.1 2061461.8 1934368.1 2088117.3 2176743.5 14707242.5 13702384.4 2376956.5 2664569.7 2325890.6 2303159.1 1924000.1 1822954.9 2874148.7 2544249.7 2223662.1 2269138.4 2035632.2 2130368.9 1992943.3 2086512 2049938 1929422.5 1958870 2266316.3 2446521.8 2203342.3 2185408.1 13293714.6 13395739.2 12420954 15479555.9 16843386.8 16245429 2467620.1 3238549.1 2615179.1 2167611.1 1784507.2 3227713 2092233.9 3585927.2 2173661.1 2173895.4 2147032.9 2495284.6 2489157.6 2660680.1 2659231.4 1860843.3 2006770.7 2815300.6 2364469.1 2231385.7 15364038.9 2388484.6 2074001.5 3367343.5 2380343.3 2311834.6 2823165.5 1928140.4 2552196.4 2376332.6 2559275.7 2315631 1863951.2 1990530 2891498.2 2601165.1 2404973.1 2383759 2051825.3 2031915 2344363.8 2410638.6 1960068.6 12475763.5 12936881.2 11317579.5 15363124.4 16192964.1 8469143.6 1643662.1 3081515 1167444.8 2045866.9 3260679.1 2344062.9 2330024.7 3031250.4 2160123.8 2435809.2 1892706 4105056.1 3490447.4 1589212.2 2498362.1 1851360.3 1683338.5 1992417.1 3021573.2 5825663.3 2405279.5 13346511.5 9666274 2200733.6 2877094.4 4930208.6 3729482.8 2266902.7 926844.8 3198460.2 4546170.1 2597077.2 2741550.9 1140834.6 5127826.6 1761954.3 2823084.4 1157302 1620376.5 2091571.9 2115474.2 1949080.3 212626.3 2968225.2 12217193.2 6783902.7 15086509.5 13675314.9 14356140.3 13748658.9 1375952.8 4582132.8 2714433.5 966195.2 1188322.7 12655100.5 2087059.6 1688214.7 2395728.3 2183800.7 3111861.4 1647281.1 994489.3 6206154.6 1211977.6 2368260.9 1212338.8 899635.2 1507534.3 2506977.3 14761178.9 14365930.7 2348982 1512285.8 1740805.6 2240567 888573 2508071.4 2770237 1374365.8 2971941.1 1278915.3 2397113.5 1653526.7 909405.1 4541837.1 2156566.8 3083541.9 3465717.7 6187862.3 1715013.7 7799164 7218686.6 8569981.1 2540685.6 154.8985_27.9 - - - - - 154.8985 27.9 4 154.9188_35.7 178870205.7 15190271.1 14469005 14632403.4 160339541.1 117586397.3 150977074.6 108046713.7 139134904 115724930 148829468.4 99953728.9 118529849.6 120158453 155146152.1 114833517.5 123092760.7 133564284.7 138938721.1 183585246.6 138364627.7 135396828.2 124294742.9 120244589 161842044.9 11329426.6 11655117.1 136848306.8 202491687.1 168007108.4 144810238.4 137946191.2 107361624.3 104475622.2 87586185.1 110921449.1 82606314.3 125710482.5 88789262.4 107515895 88954987.4 89122646.6 117093294.6 138312004.7 116246650.3 154028665.3 153417995 98913567.6 19713883.9 18281161.5 9235066.8 16332397.2 11209171.5 10604077.8 123093924.5 137504156.1 103905010.2 113332501.6 148277836.1 164238522.2 138093389.2 191071807.2 157621538 122193130.5 149406333.8 155371182.2 144407540.2 141903952 175540792.1 188358948.1 149154584.6 137772394.7 118919405.4 143119292.5 12351767.5 9877328.3 125769712.8 143617255.8 124129165.2 175719982.8 129914066.2 202448498.3 170701264.5 109096255.8 96248753.5 125659499.8 105219958.4 135764377.6 154751523.7 110318663 130180680.1 98416423.6 102401269.5 108708722 105180420 111998740.1 117469553.7 12634266.1 12737536.8 12315686.6 7669861.7 7618010.8 7893032.5 165133783.5 156784807.4 143002262.7 158578207.7 162821130.7 126945703.9 211868537 164589766.7 160839280.3 174700503 151011172.5 168686720.5 130607336 124037816.7 100149085.6 123697077.3 116604650.3 109904638.5 126014204.2 91255708 8843972.9 138227507.7 113523951.2 88130817 93050714.8 113535086.3 137647836.9 146285904.3 107817348.8 130643518.8 129065362.2 147202012.5 106656085 121524225.1 63942773.6 119139750.7 121080531.7 120109860 135043734.5 131222550.4 111859478.7 119339100.4 134667588.7 24077816.9 25630933.9 12273676.1 19390567.3 24578021.7 14941674.8 93762180.3 84850286.9 100251173.3 92717612.3 82103475.8 85496996.2 63774288.1 128732257.7 125729898.3 141982713.5 118936724.5 106443034.9 99076199 141778000.4 113157762.3 112917906.7 140787224.4 135288751.5 139657513.5 105667518.8 128491412 23290485.9 20246152.7 108998033.3 192977009.9 213196145.5 159914295.7 192529103.3 180798998.6 146387106.7 117189165.6 109162356.9 111458186.6 105966946 140437158.7 100981124 194263256.8 152898130.1 136537128.3 121196492.7 119203254.5 132543097.7 155619985.2 146363923.4 41509586.4 25246390.3 14989880 6987991.8 7881638.1 8779418.1 132690676 152527252.6 127214051.6 125142678.1 172083737 173024956.4 129060433.5 130373749.7 139036368.3 136580543.3 165376039.4 159700415.9 147614837.7 168191260.1 130790013.7 145868936.1 128848312.6 120603152.5 120644845.6 177493700.2 5908354.4 6038787.5 175775652.1 151679318.6 140521003.4 154964239.3 141321932.6 129268826.1 132440632.3 105745409.4 103853547.3 116207014.7 81595781.2 103193838.4 112720187.4 127676347.2 111579031.5 123714336 140739459.5 98266649.6 86284017.5 14045183.3 14174871 15324599.4 92507194.6 154.9188_35.7 - - - - - 154.9188 35.7 4 154.9283_43.4 4491039.1 20041370.1 11131642.7 19210990.6 4666261.5 3657252.7 2140266.3 2240353.4 160245.6 188670.5 657010.4 584446.8 991936.7 922149.1 557039.5 902203.6 662111 671254.3 524771.5 869145.7 328261.1 553220.5 786492.7 750921.3 624829.5 14555790.4 6312459.6 4495384.6 486156 326666 307826.1 705233.2 300861.7 252555.3 1201618.8 329894.1 221109.3 111301.2 305707.7 445271.7 219036.5 285637.6 331852.9 198685 461204.5 796432 441161.7 72600.3 16564837.2 9451949.6 14241851.7 12434696 17076235.3 16468729.4 3466845.2 3071333.5 7700.4 0 2985474.1 996842.2 0 1244519.1 1214637 155888.6 0 1737057.5 747308.3 0 3882742.7 1913674.9 707747.7 605279.3 283767.6 1056733.7 20939228.2 16111817.9 1180880.7 210516 1023977.3 2279484.5 0 1634219.8 2734204.3 0 0 209940.5 0 152498.5 797104 1069328.1 258894.9 0 1600091.8 227205 0 189910.5 0 11829439.3 8148818.4 11316983.7 9554974.2 8166959.9 11129362.6 1583544 996299.1 974824.1 2302763.2 1655472 1112863.6 1390006 1000746.9 586033.7 847392.8 1089455.1 942382.4 1202984.3 991846.5 919083.4 665643.4 1124976.8 570140.5 543389.6 858627.3 8409508.3 1542724 1095242.2 2152568.3 881556 805160.5 672383 2006140.6 640186.8 1517322.6 683604.7 2242291.7 852810 586788.6 2383270 1031704.3 793567.4 910330 1036883.6 656452.2 1030520.1 1062399.6 1294819.3 22689507.6 28657124.2 14280798.1 13896303.2 13607380.5 6069066 320912.5 464291.6 1041285.5 483346 298841.4 244258.9 576684.9 1361438.9 749720.4 586051.6 584877.1 629597.2 559757 682695.9 842229.9 778163.9 838501.7 331428.9 519443.3 849492.8 566367 12832542.5 8750142.2 854795.8 967518.6 2130279.5 958487.8 955926.7 1397755.3 0 766622 0 327819.5 496958.2 803966.7 873330.3 822738.4 1059522.2 499455.1 689465.6 0 800683.4 725918.6 987639.5 23876389.8 16040001.8 15614327 10524838.7 19144765.4 15165832 2647543.2 301647 5130.1 226352.1 664295.7 1362043.6 499873.7 239853.1 777396.9 395554.7 5765817.3 1709672.6 627685.5 828829.8 533071.6 1223 205016 378487.5 93169.8 320028.7 15996338.6 13521787.8 487198.9 828537 457283.8 16858.7 201841.5 0 55765.6 1226779.8 367868 119916.9 420165 418420.2 93617.3 239913.3 0 91826.7 458432 639968.1 0 14757971.3 14886572.8 12387307.7 1425204.8 154.9283_43.4 - - - - - 154.9283 43.4 4 154.9363_158.8 835331.1 658569.9 737911.9 625817 1095889.9 522413 1062767.9 804203.7 1114189.2 609653.1 818335.1 350425.5 889595.9 871530.3 756184.9 891955.5 720799.7 880822.6 627213.6 669873.2 853556.8 735454.2 710650.8 502133.7 848814.5 839893.9 712742.7 839823.4 1010007.2 800517.7 1228783.8 603221.2 820014.8 854524.4 1061604.1 341708.1 761957.6 683123.8 696857.6 1064868.8 1538007.8 1027138.3 825560.8 903779.8 1126402 1381445 1357187.1 913740.7 792193.5 987568.5 908032 571559.2 652811.4 228460.6 933924.4 575496.8 966305.8 660824.9 1170300.6 1083025.6 788814.4 798030.7 746319.7 726094.5 772519.6 1159610.2 649702.3 819221.8 1059318.5 1238327.8 871284.6 978164.9 468110.3 962139.6 508211.1 776469.1 760847 1251352 1075456.9 1227523.3 1034227.6 948388.6 1149890.6 1067163.6 782643.4 1079758.5 771179.9 1120002.4 826367.3 1024856.9 860319.2 901104.3 769046.4 1114558.9 1032252.1 652261.4 1088709 604661.9 583023.1 263805.4 586548.6 679066.2 519490.1 982540.9 502200.1 1032612.1 1098453.1 1057729.5 895617.5 1169252.5 1093201 834195.4 1151925.9 766403.5 1110551.9 787271.7 518074.6 478584.3 242199.2 1159702.1 687072 957294.3 1034677.3 615830.1 1086145.6 737843.1 1048653.5 809369.3 1110920.1 855847.4 1160731.5 640546.1 1150813.9 741388.9 568339.6 764453.6 1138671.6 659030.7 1246837.6 990168.6 790551.6 1120057.4 849771.7 1083247.1 839688.6 1016570.7 879899.4 567963.4 669678.9 551570.5 765789.3 433190.2 721198.6 407093.1 1143638.8 769320.7 789753.2 1089415.8 888005.5 772618.3 1076930.1 867591.2 497922.6 841897.6 601058.4 1144938 1113069.2 795305.8 1119302 757288.3 599129.9 896755.2 843026.3 493161.7 571495.1 711340.2 1138454.3 1170863.9 1154973.8 882617.9 1228127.1 1125553.3 1089568.8 761456.5 766649.5 1172057.6 1134656.4 1132640 863080 1221550 1225427 785738 836188.8 408228.2 1034439.1 855145.9 888027.7 504307.6 588477 486590.9 556475.3 602980.9 865729.3 916620.4 950733.2 484280.6 944641.5 1146091.1 1053679.5 1032254.7 1056753.8 1088464.7 999948.6 1241559.6 1118928.3 1267619.5 999561.1 1187213.7 1068744 1019855.4 994574.4 1109882.5 793783.1 719844.6 1019523 970977.5 568385 1080637.9 1037187.4 315300.8 1098339.2 987404.4 933869.5 904033.4 691087.5 965940.9 729394.2 1062295.5 591326.2 1022939.1 1029353.1 855387.3 874933.2 186898.2 531343.3 476937.7 903283.1 154.9363_158.8 - - - - - 154.9363 158.8 4 154.9474_158.7 11383182.3 7010871 8525049.9 10186390.4 4834637.6 7385056.6 4686363.8 5925984.8 7137356.4 8436968.4 8512619.7 3554891.6 1919944.2 9331694.2 5871086 7102252.6 4663858.3 5624948.7 8791756.9 8068671.6 2624256.6 7086953.4 9506560.7 6529589 7416449.9 1909671.1 4663998.5 5836102.7 6572388.3 6102988.3 4546935.2 6753637.9 5180283.9 6191254.6 2161280 7367161.5 6644549.9 2212964.2 9076927.3 5340591 6061860.9 2783780.7 10897690.2 3374758.4 5551862.6 5999379.1 1756354.4 5961054.9 8122097.6 4338853.2 5790956.8 10391942.4 4761346.9 8563092.8 4200332.4 2460783.5 5859830.9 5274810 3299869.6 3760997 4224135.7 8988112 6701451.9 7393587.8 6553004.9 2571854.6 2884150.1 4896741.8 7999687.6 4895402.7 6903694.3 2858179.6 5733288.9 6031163.1 6599315.2 6806270.2 3078889.7 9037565.2 6345097.2 4305982.3 4795408 7867339.6 9975734.9 7883752.2 7452740.1 3657954.3 10153471.1 5473409.1 3638976.7 6673827.3 5864010.4 6944084 3479710.1 5208227.8 7916893.3 4913404.6 6585228.5 5348124.8 6773746.1 13849571.2 6982213.8 4173176.1 4146634.5 3302051.2 4106313.4 5396560.4 6760673.3 4607576.6 2766654.4 3272034.5 8403339.7 5105875.5 5713563.3 7952048.8 9742117.9 3983537.7 7442258.5 4412037.5 4315117.4 7408625.9 4819679.9 3085328.3 6758200.6 7268360.8 8156946.2 4246262.3 11262504.2 7119215.3 6747438.6 7139445 6738459.1 6909831.2 5685128.1 5290264.5 9458441.8 6007529.8 3548062.1 12366401.2 11863582.2 2810119.1 4177616 4980021 5204692.3 5093239.5 7495640.6 5402031.8 4154304 2863336.1 10735662 6146483 4478474.4 2835048.9 4424214.2 9350818.8 8018620.7 5402237.1 6656024.7 9357852.2 1440678.8 4566718.4 6815137 2560855.8 8026205.4 2165126.4 8633265.4 3939401.3 2939893.2 8939405.8 4161489.2 3463962.3 4242829.1 6234396.5 9783216 2135806.2 5997479.6 8121752.5 8525001.7 7040594.7 3114219.7 3996815.7 5196251.3 3096159 7899964.9 7691351.3 6708278 9199829.8 8333664.9 11039138.8 7122276.3 4843717.6 9093531.2 8931720.9 8999013.2 10172098 6931662.3 6840209.1 5216965.2 8713939.2 4427464.5 4888481.8 4210069.9 3497054.6 2069340.5 6702385.8 3143245.8 5171589.7 6302992 6875800.1 3685425.3 8744529.6 4135878.5 7695292.1 2648432.3 8575368.9 6428403.5 3544428.5 4811578.8 6474514.5 3716873.4 5369021.8 6363393.3 8126600.1 3690348.3 6422020.8 10127219 3161413.3 4809207.5 6724439.6 8900853.7 5104128.1 6979612.2 7620883.9 9533901.6 9270546.2 12715149.5 9412075.9 3411354.4 5069835.4 11041635.2 11728149.3 7472422.5 4387119.5 9439915.7 5746009.9 7442490.7 8020004.2 9062021.2 154.9474_158.7 - - - - - 154.9474 158.7 4 154.954_36.2 1072057.6 0 0 0 1054310.6 836248 935168.1 1211043 953348.4 812578.6 836642.3 1638867.7 832477.7 709795 993912.6 836433.1 858075.4 819520.8 874159.5 1135962 936224.7 819120.1 833386.9 770760.2 1033001.7 0 0 890473 1195977.2 1041002.9 879476.9 865046.2 785339.6 770800.9 815084.2 705631.3 2291936.4 883654.8 1407116.8 768214 672947.7 1956400.9 883540.3 925538.1 786394.1 959546.8 941556.8 956562.2 0 0 0 0 0 0 865569.9 1070258.5 685245.9 816752.5 1099157.6 1271379.1 925641.8 1516563.5 1171696.8 795075.2 1087519.3 1282277.2 1033733.5 1036615.4 1516347 1654327.7 1169931.3 996454.6 837167.1 1001961.9 0 0 897684.2 1278246.3 889087.2 1482699.2 1009309.4 1800840.3 1451845.2 768654.7 453897.9 941689.4 726340.2 948191.6 1295901.8 737373.8 979173.6 633449.7 554502.2 727707.4 734506.7 788299.8 834624.5 0 0 0 0 0 0 1326839.4 1239396.9 900596.7 1358504.1 1295661.9 859140.2 1979043.8 1347633.8 1345670.3 1368088.3 1178090.1 1381036.6 1060717.6 787243.9 546091 857697.9 827333.1 818927.2 985406.2 544716.6 0 1005250.8 659367.5 877712.4 474240.4 732952.2 996685.1 1053529.9 644611.8 1007196.1 811166.3 1074924.9 701788.4 856736.6 0 755698.1 953295.3 990973.8 1083164 1088374.5 854462.1 792465.9 1045561.4 0 0 0 0 0 0 696273.3 635447.6 1011299.2 597033 744937.5 1266394.1 947968.3 937153.4 850630.3 1106441.5 825561.2 732076.4 2085469.7 1208895.2 783130.9 750752.2 914563.8 861422.6 877471.8 874599.7 1022553.7 0 0 1014653.4 1322291 1375837.1 1046594 1198000.7 1184441.6 974660.6 888357.6 614950.1 618117.9 989369 960994.4 613289.3 1246805.4 979115.4 908635.4 815359.3 1202104.7 1930130.1 958269.1 874265.6 0 0 0 0 0 0 1064670.5 1114671.8 934021.8 835450.8 1546250.3 1512302.8 949656.4 879753.2 1001091.2 972682.7 1275152.4 1303536.5 1161439 1495504.9 984001.2 1335607 966647.6 886215.8 773275.9 1751696.3 0 0 1434346.2 1155226.9 943519.6 1138267.7 1135032.8 1036048.5 770646.4 596486.8 713963.1 806898.9 0 652152 813327.9 689021.2 716939.5 875374.1 934180.7 490902.9 679540.6 0 0 0 498775 154.954_36.2 C04706;C04729 cis-2-Chloro-4-carboxymethylenebut-2-en-14-olide;cis-2-Chlorodienelactone;cis-4-Carboxymethylene-2-chlorobut-2-en-4-olide;trans-2-Chloro-4-carboxymethylenebut-2-en-14-olide;trans-2-Chlorodienelactone M-H2O-H;M-H2O-H Multiple NA;NA 154.954 36.2 4;4 154.9656_35.6 4271814 0 2397771.6 2833756.4 1255024.7 1806033.9 1245480.5 1268454.5 1126775.8 1044710 1270758.6 790159 1004113.6 1248054.1 947877.3 1019902.2 856391.7 1253047.4 971135.6 809194.7 850275.7 1182251.1 831068.8 957312.1 954840.6 1886537.4 867119.8 1349899.2 1458228 948841.8 891863 844897.9 889803.2 910922.6 1776701.8 1057121.1 864276.3 1256634.1 1324324.7 1042312.4 1000731.9 943473.6 943131 1134180.4 890373.9 865244.5 1536167.1 1446214.9 2590017.9 0 0 0 0 0 1053766.6 1626959.2 1370177.9 1381153 1106733.3 1503919.9 225253 2031315.3 830887.9 1540137.4 568795 684620.4 1596434.2 1002890.6 3038051.1 1854934.7 1103679.3 2278980.7 1042924 1229139 0 0 2041955 1010916.7 932573.5 2079687.9 1769637.7 2483970.1 2343671.7 831872.2 1172460.9 926199.2 1045362.3 1151350.4 1629573.6 1087210.8 330950.8 855898.9 703912.3 1459940.7 715598.9 1978365.6 1066504.5 1085119.9 0 0 0 1426851.7 2319017 1920140.2 391132.8 1127606.1 1953946.3 1642746.3 865863.2 1803768.6 2143438.5 1513172 2602432.9 1385086.5 2040627.8 945531.1 1740278.1 1106765.1 1157767.6 748753.4 786480.9 648641.8 1154235.8 0 528946.1 1970675.5 634766.2 1294624.8 1281588 1238500.4 821567.6 1564891.3 1752361.7 815695.1 1507648.7 991341 1756643.4 1042529 1618262.1 985703.8 968878.6 1172582.7 1055798.3 1400301.6 1362831.4 2578194 14380.8 0 1526919 1402978.2 2229842.9 1641787.5 1438636.7 1551448 960479.7 928500 1001401.1 893037 674369.1 466181.1 1903812.7 1321769 573206.3 1036963.7 959948.4 1850953.8 1239904.2 1311591.5 1440038.2 855826.7 1040896.6 1057883.3 1004363.3 996072.6 1781442.9 1600786.1 666433.5 1545574.6 1917472.3 1720161.7 1942191.2 602907 1112650.4 1366038.3 1086873.6 1515716.3 1371453.6 633373.3 981594.3 1607955.8 1301167.4 825867.5 1118256 1321768.6 692601.1 1270450 4315281.9 502579.5 956212.6 814965.7 12255.2 1221021.4 983709.5 1274677.4 989241.5 1219089 1563070.6 2281570 1544413.2 1259401.2 1583835.1 1269297.7 1168888.6 1522682.1 1128396.1 934451.1 914188.9 1026821.1 2367375.1 1575033.3 809470 1367285.7 3941841 0 928071.2 2253317.6 1302401.1 804351.9 1502085.1 1332065.1 2027455.5 950347.9 1503392 1001668 1057104 883928.6 1151724.7 1472877.3 1252040.2 669311.2 1305554.5 912165.3 1233457.3 0 1049833.5 0 0 154.9656_35.6 C06754;C20303 Chloroacetaldehyde;2-Chloroethanal;Chloroethylene oxide 2M-H;2M-H Multiple NA;NA 154.9656 35.6 4;4 154.9663_166.3 1123398.4 291356.7 407773.1 255339.2 342459.8 323419.8 372988.6 469151.9 571994.7 429178.2 397652.7 434703.9 367094.8 472180.8 252564 325253.4 404816 450332.7 278585.4 286706.3 365345.3 354168.2 581734.6 443258.5 422512.3 342449.9 188859.7 413853.8 202862.7 471749.6 260214.1 317843.3 369276.1 469637.5 391480.5 327669.8 269555 455932.1 474384.4 427752.2 594874.6 504380 455013.4 409247.3 372762.2 371550.3 474983.2 283963.9 418111.9 352652.5 371789.7 246241.1 308792.6 298821.2 424332.2 381131.5 376996.5 426063.5 466440.8 443272.6 207195.3 295759 275922.9 76081.9 356993 275369.6 446723.4 554636.8 468965.9 344556.6 402523.9 456497.8 404302.5 413209.7 123433.8 4785.3 410989.4 426163.9 509173.5 408845.4 383365.2 537387.6 596754.5 682744.3 414123.6 488990.3 381963.9 600795.1 538334.3 378127.8 464976.7 523970.2 535527.5 512558.9 586237.3 481111.9 659671.6 250546.8 99036.6 310223.4 319558.4 8335.5 188193.5 492519.5 497931.2 397582.1 322069.9 503203.1 377041.1 246844.1 488806.4 356646.7 511598.4 479671.1 469827.8 282512.3 472964.2 410461.5 378608.6 352281.4 514166 486527.6 473595.7 44052.7 545804.2 67161.2 561013.2 440195 524831.5 322761 154441.8 331715.3 493966.6 407806.1 590223.5 286357.4 561900.7 0 338218.5 589153.6 463048.5 675425 630397.7 490102.4 454911.3 611661.6 167352.5 439925.4 245166.2 376756.8 221122.9 288887.7 598464.8 549442 581177.9 443734 397226.1 357875.5 633424.4 215256.8 591431 338771.4 709598.1 556144.9 435047.5 334905.4 339181.8 318608 322631 215199.2 312599.6 410233.4 363156.5 326994 259221 392614.7 679588.3 502311.6 596134.9 448298.6 108085 388090.2 305783.1 540471.2 331937.5 366893.7 332654.1 412055.5 672692.9 588548.6 425269.8 553390.2 526153.4 106915.1 690445.2 365034.2 119160.7 187805.2 150461.1 316019.7 175586.9 220243.7 567126.8 299746.8 560661.6 594308.9 493644.6 531740.1 481741.6 591491.2 502766.4 445684.1 163566.2 314686.4 494536.6 533117 376420.3 688026.1 165825.9 577322.7 330191.3 740743.2 320187.2 200063.6 517937 411600.1 311695.6 591800.4 342224.3 480402.4 399111.4 621940.2 215415.9 362314.1 0 656860 544966.2 359105.9 172524.2 262146.6 309418.5 373695.1 442020.9 163028.6 299314.8 210036.2 667627.6 154.9663_166.3 C06754;C20303 Chloroacetaldehyde;2-Chloroethanal;Chloroethylene oxide 2M-H;2M-H Multiple NA;NA 154.9663 166.3 4;4 154.9663_295.3 1592781 899167.9 459728.9 585329.4 382597.5 168507.4 406353 427684.2 233006.9 114185.6 526225.5 475890.4 562667.6 289544.8 719867.6 326402.1 352335.1 365824.9 246170.4 111358 243425.2 183782.7 343972.2 226244.6 206964.8 649510.5 505359.6 386050.1 341366.2 295518.7 330908.4 243854 127906.7 291352.9 331859.4 241135.9 176411.2 474814.8 253452 498094.3 329402.3 448065.6 377626.3 183615.7 348377.7 296642.4 373968.8 514515.1 433176.7 367568.5 291575.6 479616.6 282224.2 292034.8 332108.8 592367.8 245670.3 815716.2 595881.6 783838.8 388316.4 426891 363689 434687.9 367557.4 106866.3 579302 258463.7 627813 200177.4 565135 382476.5 160809.3 264941 170857 203529.4 926545 244310.5 447110.1 778157.9 341387.1 129871.2 315045.3 311615.9 490090.8 574126.5 174179.2 276599.3 465432.7 182438.6 283967.6 565325.1 292207.6 303514.1 251373.3 167592.8 321427.2 379411.4 269692.1 362252.5 292595.9 424081 432111.9 210854.6 28364.9 214602.7 88478.5 523802.8 723465 291011.1 194152 242483.9 571204.1 291769 218005.3 574957.2 498895.4 145106.7 693765.8 126229.2 391523.3 178537.6 559423.3 243207.3 143468.7 175211.5 587153.8 429080.3 211406.3 518518.3 205323.8 617688.3 280768.1 216356 333082.8 339948.9 540712.6 775563.4 341842.7 504865.7 459321.1 696994.8 424205.8 412282.1 733495.5 229295.9 351268.3 426441.2 711069.9 295829.9 343380.2 274653.4 219583.8 223162.7 524668.8 213034.5 324432 500608.5 481177.3 531037.3 348711.8 190978.2 454917.3 310832.8 160849.5 101657 169647.8 173011.5 611080.7 386858.3 730978.9 230379.5 246731.7 273317.4 710968.1 421124.7 463828 431595.1 161850.1 768815.6 314180.7 328090.6 396180.3 156819.6 130503.7 607751.2 1199013.3 358811.2 950954 628396.6 166466.1 129342.5 684172.1 461105.4 695043.4 511159.3 152620.1 163103.7 227375.1 328062.6 224816 212288.2 350853.1 329111.7 154721.3 288270.4 268686.5 209077 405954.2 291020.9 1252293.1 685432.5 1216818.4 300998.7 388949.6 477703.8 266806.4 227169.3 696647.3 221945.9 419804.3 338446.9 234874.7 390352 541069.5 962807.9 258458 342897.9 271320.9 289256.4 361394.8 315476.9 530554.2 325047.7 396065.1 270222.8 535336.9 368795.8 448270.2 694349 208866.7 270799.2 655012.4 225417.9 307707.7 283430.3 249666.3 154.9663_295.3 C06754;C20303 Chloroacetaldehyde;2-Chloroethanal;Chloroethylene oxide 2M-H;2M-H Multiple NA;NA 154.9663 295.3 4;4 154.9739_74.5 349139.2 274813.2 102035 337140.1 523753.5 234520 449833.8 605010.5 512091.2 434047 616734.3 381415.7 364931.1 300783.6 297642.9 290355.6 431427.4 386322.2 429536.9 329409.7 528081.1 301636 541551.2 328232.4 335956.5 64581 149091 580534.3 515526.3 587666.6 600975.5 437704.1 471208.7 186922.5 332754.7 601486.7 273702.9 720167.1 323800.3 546866.6 609096.3 541699.9 421001.6 339846.6 476606.5 396098.1 496294 581810.9 347859.6 282236.6 237629 167056.6 58413.7 204380.9 643746.5 551829.4 403705.4 522427.3 433187.1 401943.2 326690.6 612178.8 499949.8 596746.2 476331.2 465594.4 482388.9 294642.1 354956.5 509860.3 559428.3 494054.8 387843.3 432630.8 119407 78615.3 381759 248772.3 475637.3 523199.5 492523.8 553911.2 562187.1 429719 138515 432489.3 408805.6 414421.6 403608.7 468038.9 474504.2 512752.3 572910 296846.5 554906.8 544821.7 489291 206497.2 220134.4 218729.8 345656.9 48553.6 164425.6 586768.7 461130 524850.9 184562.7 496035.4 672082.7 608440.4 478719.8 417962 547320.1 545089.5 524795.8 336671 430052.9 231415.7 392217.9 580705.8 277736.1 297695.9 452410.8 149115.9 422704.1 515973.8 361146.7 505876.9 415630.5 405071.8 386233.7 354580.4 543787.4 450570 473260.4 471526.1 534869.5 304569.6 558292.4 553204.7 561642.2 527048.3 476438.4 542106.1 446528.7 519309.2 115985.5 102512.2 248971.6 158451.1 173153.7 146018.4 363653.5 461113.6 356214.3 225441.2 517827.8 415075.9 389258.3 540062 373681 422574.6 508132.2 269453 450761.9 377978.2 479540.5 505827.6 394005.8 622110.6 469112.9 463333.8 569912.2 63007.3 186031.6 568765.9 552538.1 526431.8 518584.5 453637.8 607264.1 532946.3 473383.9 552408.9 568303 425899 502429.6 384060.8 539821.9 321046.7 433140.2 406430 369001.6 552112.1 470123.5 525355.4 51094.1 150590.2 224380.3 109612.2 62387.4 288256.3 455763 507334.4 429912 413582.1 452611.4 430909.8 507620.5 286902 540658.8 491380.5 878328.3 436635 485781.4 404992.3 520150.9 436619.3 494960.3 515180.5 450505.9 483266.5 0 77848.6 442077 527902.6 369250.1 321491.1 306262.5 385515.2 412022.6 400156 461585.8 488301.8 231189.7 468439.9 669026.4 378064.6 324421.3 536677.9 471039.3 411615.4 382573 0 37984 357005.3 448196.2 154.9739_74.5 C00988 2-Phosphoglycolate;Phosphoglycolic acid M-H Unique InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N 154.9739 74.5 3 154.9824_111.8 545549 317629.9 215031.5 317079.6 442733.9 591595.3 316312.9 148456.2 222516.9 207187 169277.3 447789.2 216074.3 365565.9 504124.7 426950.4 299375.6 612564 517771.7 399360.8 334289.4 351647.2 315370.1 440897.2 213440.7 250182.1 336149.7 322085.6 215403 411518.8 344433.6 548225.9 170451.7 387566.8 351787.6 559442 401853.6 520838.9 118790.3 308078.6 182567.2 211899.8 361537.9 415609.8 352739.2 280098.3 282681.1 278875.8 257736.8 249604.9 397644.2 243928.3 260807.8 260853.4 334015.2 208032.8 339213.7 298793 571825.4 250875.7 235777.3 482421.8 551972.3 403444.2 561640.7 319784.8 425805.3 366287.4 424713.8 452084.2 319954.7 353250.8 424252.1 596077.6 246858 276327.2 227597.6 444128 285012.4 506372.4 328442 305465.5 243431.9 205601.5 292499.2 418680.6 231575 320010.1 416371.9 315884.9 176482.9 229909.4 540454.5 510848.3 206674.1 100455.4 439101.1 161430.1 203369.6 338243.1 346330.3 188526.8 315505.1 270136 308788.5 132639.8 594571.3 240180.6 383480.5 189638.8 331128.4 479621.3 359160.2 409774.8 375543.2 217931.8 455739.5 468279.9 131086.8 361060.6 186273.7 329803.5 204148.3 395112.1 200828.8 655705.8 230543.6 440316.4 349017 333473.2 447025.1 420837.5 461518 404179.1 331394 478721.1 355253.1 234652.6 418076.2 138439.7 343086.7 357212.5 195276.9 462839.5 513204.3 369352 286865 305162.2 240984.9 328214.1 298136.9 244557.7 345814.6 246698.2 308205 378355.8 383934.7 439692.1 217969.9 350590 328245.3 595228.6 312971.7 227850.1 366204.9 454047.9 376347.3 418350.7 241284.6 237882.9 323073.7 440035.7 85865.1 255581.9 109702.9 585877.1 262815.8 577905.7 381810.8 393592.3 482695.2 387877.3 462805.8 571634.3 415532 307730 399069.6 316079.1 200178 382544.3 371289.5 210165.4 131756.9 312323.9 433375.6 428626.3 301841.1 137136.6 223582.5 297391.7 72038.5 246219.3 244208.6 693096.7 284175.2 288797.9 219425.8 307355.6 255977.2 216995.5 404193.4 326963.7 447633.7 331063 480865.6 395068.6 298561.5 234848.3 422871.3 353222.4 414175.2 267803.4 208309.9 126050.2 441380.3 444798.5 364951.2 231330.7 290600.3 252901.1 522965.7 281820.1 230134.5 550507.8 236735.8 424748.9 456021.7 428776.1 295407.7 442753.3 420731.8 216479.8 360587.8 346090.1 245069.6 430257.4 601042.1 154.9824_111.8 - - - - - 154.9824 111.8 4 154.9963_18.9 3041512.3 2000903.2 1997835.8 2126890.1 92860.7 54452.9 2375333.8 3912717.2 19588.1 15096.1 0 0 2387953.2 342020.5 944916.3 3540598.8 869130.9 324170.8 0 2208832.3 1708651 0 2870211.6 0 22350.9 1798949.7 2039282.6 19796.1 115719.7 0 0 3831338.2 0 0 0 0 0 0 2711552.7 49536 1171735.4 0 36276.1 78736.1 24605.7 17214.8 2808415.3 43316.1 2070626.9 1214162.3 2118871.4 2336026.4 2351987.9 2485743.1 52694.8 753090 1045684.4 127635 3783928.3 4710080 122118.4 37087.9 91641.1 1689295.3 105608.8 41467.4 174655.9 1021828.8 658596.2 1260035.1 19935.7 68257.5 34084.1 52428.4 2295352 2453762 1212512.1 40703.6 91780.3 88738.3 142443.7 348430.2 51626.3 3822479.8 44200.9 99435.5 33731.1 46711.4 701191.8 315231.9 1077276.2 45007.5 3347289.3 25497.1 2187945.6 126971.8 30675.7 2413335 2117538.4 2167609.5 2463007.4 2537945.4 2226733.7 66525.2 619268.4 2867133.4 110523.5 426885.3 67386.1 1490717.6 137917.9 905185.5 205039.9 97439.7 72480.3 46968.5 41922.7 51635.9 68707.7 59014.8 2341156.5 72895.5 59420.9 2830895.4 59582.8 51190.1 160738.5 70035.8 67306.4 1055202.3 716739.2 29741.7 63589.4 86907.1 58180.5 51171.9 51941.9 1200858.4 908508.4 923205.5 3780825.2 51273.8 3632992.8 3597411.2 1057224.3 1857213.1 2897633.1 3091505.1 2966125.4 2878257.5 3098265 2421403.7 4629632.7 199972.6 201216.6 1515375.1 220226.6 243200.5 3465354.2 223797.7 214584.3 283784.1 208675.2 216479.9 211267.2 209440.4 237943 1113867.8 180252.6 969720.4 1915936.9 229481.6 185985.7 3256918.5 2063059.9 203889.7 238142.6 246252 1219401.6 223632.3 208672.8 216166.1 1263367.9 218025.8 236649.4 225379.7 219903.4 226221.3 208727.2 215749.1 204242.5 203524.9 2337299.4 225013.3 212196.7 213272.3 3429375 2557999.3 3183538 2317955.6 2340558.6 2612373.4 113290.9 4243772.1 132570.7 128034.4 142438.4 844113.7 310669.6 155018.8 188227 177539.4 146752.8 945309 2765602.5 164099.8 172658.9 153170.2 168936.1 157791.4 172749.7 140930.5 2808659 2498273.7 2086062.6 494768.5 171648.8 4990584.3 657000.5 822048.4 137977 159196.5 131279.2 109497.7 210198.3 139857.1 121447.9 161127.2 0 125692 1802648.4 138241.8 169564.1 2512293.2 2344679.5 2531453.5 1866754.6 154.9963_18.9 - - - - - 154.9963 18.9 4 155.0017_249.9 139893348.6 348435938.2 194528566.6 237979331.7 266541634.8 269225812.2 346050340.4 292057593.7 308069919.3 103597206.2 177262365.2 322225080.1 299349123.7 329919549.9 230577775.1 324495101.1 0 195863324 139892458.5 102076694.8 100199480.9 292806458.3 336266691.8 333300597.2 133877942.3 133586554.9 178595970.3 250896516.4 280117497.6 242704526 0 295115965 166367202.5 137615885.2 172760811.6 222414284.2 338593716.8 230650446.7 350793449.3 200833342.1 365389955.8 99170040.7 91482101.6 318140990 174467708.9 363770377.5 96827743.3 187060257.3 133043555.6 223223376.3 224222802.4 74428240.1 231183672.3 91671204.9 102167899.4 315259690.7 148698615.1 79619151 321123958 176372348.2 224977564.3 310004040.9 319902024.1 121483361.9 239931513.4 136117506.5 245170693.1 170620949.2 204016808.9 142256187.7 261741481.6 258179940 328832362.4 245239059.6 195928571.9 99298392 195617481.7 342147978.6 125325606.1 70581994.4 248569830 347550349.2 340974764.6 264639614.7 270990641.5 260707890 274987461.2 361958979.3 358983630 193753220.2 291176487.1 355816781 361990325.5 193463786.5 362478510.9 234285046.7 184760414.9 186609988.5 116794145.4 283338064.3 124967660 169179659.6 196429658.3 311661922.8 58610866.4 94070738.9 239597251.1 321439287 89390395.1 218243521.8 228599016.6 130485058.3 329119692.1 134816886.5 94808853.1 342028237.9 319374168.4 227654303.6 143731124 168413211.2 131240310.6 235172339.3 338392976.7 238759160.6 246957114.9 242582289.6 242864860.5 354868252.8 342715941 351320962.2 260956836.2 254893742.1 141544301.2 80163691.2 252237197.2 245770840.6 366593193.9 249323912.2 361249632.1 198857316.5 368572405.5 138883582.2 273693174.4 265065615.4 259045130.8 196724341.3 153941247.1 236918227.9 359648277.9 154459891 175111299.3 53471922.1 293199802.7 295298758.8 46431669.5 60518391.1 54589342.2 177017322.1 168273264 285492594.4 298158124.6 194517524.6 178447129.6 162207611.5 290971617.9 186013912.4 304299644.2 204414524.3 300449920.2 314807371.3 188210075.9 193190347.6 330479341.2 297036984.3 185944596.7 180384745.6 203115962.6 331834461.4 181856161.5 327777443.9 186932355.1 333373403.6 339538629.8 124161604.2 207725653.5 348437509.1 332365600.2 191642445.8 339136311.4 329201700.6 360504072.9 354800224.8 333499666.8 269891407.7 327159470.3 232743727.1 170072380.4 196035449.7 334369572.1 195771377.1 301864825.5 205967098 182373360.4 230094780.3 337284288.9 242515285 328445035.3 237147241.3 18877482.9 236554184.3 349243978.3 231588986.5 348792608.3 244014291.5 163334471.2 296821273 241947818.9 250713158.8 232966973.8 354313211.2 290459467 351306380.7 248643950.9 218449166.5 173293446.8 246142610.2 237659214.2 243321393.8 138090305.2 252903520.2 87754433.4 288908557.8 265848089.4 237752723.3 138220943.8 266953750 392842635.8 353331406.4 39106237.4 263965586.3 9579254 160914449.4 380579184 246754045.4 126547506.9 247160359 391018020.2 155.0017_249.9 C19675 (R)-23-Dihydroxypropane-1-sulfonate M-H Unique NA 155.0017 249.9 3 155.0098_274.4 2708290.5 3316078.7 2645606.1 3276979.5 2382327.1 2506205.4 1864519.3 2219524.4 2110285.2 3280791.8 1659424.8 2758910.5 1846611.3 1869715.7 1691711.1 1281486.9 2849018.8 2688378.3 4251125.3 2386957.3 4235391 2353459.8 1842889.4 1752806.5 3691514.6 3433165.7 2492162.4 2142218.3 3137703.6 3555269 5155796.6 1898833.9 2506444.7 3028520.9 2086262.8 2267502.8 2378815.6 2787349.2 2144359.4 5404941.3 1266239.8 2572228.4 4172934.2 2858989.1 4215730.7 1899968.2 4288983 1597538.4 3115116.1 2833740.3 2109604.8 1265065.5 3285527.8 2210559.6 2624066.6 1779162.7 5793285.6 3724903 1195765.8 2441286 2348799.8 2437861.3 2839421.8 1923133.1 2431656.4 2439907.4 1335768.7 2455060.1 3033907.1 3015904.6 4467435.2 3383652.5 3019909.5 919484.9 4537242 2791064.1 1559952.7 1698365.2 2214370.3 2919508.5 1799192.8 2957482.8 3633360.2 2535518.3 1920103.2 2445955.5 3789061.6 2797551.9 3325324 3234671.7 2466543.6 2742373.2 1783864 3137011.1 3514798.7 3447012 4626148.6 2900697.8 2470247.5 3499422.5 2658440 2842450.2 3296892 2484149 4109980.4 1790470.8 2265362 4042599.8 4252806.1 3796606.8 2931077.8 1387932.6 1671488.1 3885130.6 4079514.8 1930842.9 3756293.5 3512867.6 4487444.7 3719441.9 1680440.8 2944371.1 3639192.7 3253979.4 2629972.8 3660380.4 1494408.9 2051429.1 2459518.2 3186336.4 2217719.9 3516557.7 4249755.9 4132019.5 2878417.6 2188550.9 2313274.6 1085240.1 3147395.8 2168903.2 1398041.5 4164339.5 1680961.5 2298718.7 2819139.5 2276260.6 1788593.3 2508021.3 1676517.5 2152266.8 3023144.8 3018015.1 2333689.8 2650251.5 699595 1334816.5 976362.3 2661243 1996386.7 2914684.8 2044703.5 3314041 2101372.8 3865121.8 4094691.2 3839749.3 3770340.1 4102855.9 2492332.5 2321723.1 3649161.3 2645301.4 1255258 2515011.8 2885070.3 3390029.9 4715994.7 2552109.6 3060815.9 4118152.2 2624915.6 3324501.9 3446339 3980760.4 3397573.4 3499641.5 2102559 1934430 906197 2318422.8 1639831.7 1350283.7 3172144.6 4337834.9 4077970 1842959.4 2667664 2542737.9 2513016.8 1206024.4 1758438.9 3743376.3 3238886.4 1925435.4 1515848 2948166.3 3017575.8 1364042.7 2641557.6 3074779.8 1406516.1 1527629.9 3869129.7 3088895.7 3535247.5 2499183.2 3807124.4 3238960.8 1962720.6 1961241.1 4859221.3 3494289.6 3330038.6 3730767.6 1562659.3 3495426.8 2172945 3643861.5 2406323.8 2348132.4 3261603.7 4551457.6 2776384.4 2995488.7 1849648.9 2354052.6 2590174.8 1808171.2 3364121.8 4034553.6 1049156.2 4615504.8 2992027.2 1500085.7 2458273.8 2376104 3103623.8 155.0098_274.4 C00295;C03030 Orotate;Orotic acid;Uracil-6-carboxylic acid;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil M-H;M-H Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA 155.0098 274.4 3;3 155.0099_107.3 5427541.3 6966567.5 6352113.1 3564085.9 4068338 4025334.5 2594862.2 5342888.6 3381228.4 3381651.7 3615918 1812466 3678972.9 5267108 6311076 3710041.3 1258126 4616987.7 5343742.5 3942868.8 3952630.9 3374709.8 5099071.6 5493371.6 3677074.1 5016235.2 2330976.9 4368712.7 4821523.7 5529262.9 4837565.4 2032207.6 3698423.8 5286768.8 5311688.4 1886045.1 3186331.5 6787751.9 4311276.2 2921485.7 627700.9 5176892.5 2430487.3 1341536.3 2417402.5 2444171.2 6421205.3 4997445.6 2468264.4 4144420.8 4548779.8 3309365.6 3131830.7 3229911.5 5982481.4 5457041.9 6142826.1 4739061.7 3336875.9 4561183.4 2983158.6 2789149.1 4200168.1 4813753.2 6892866.9 1839683.7 2334217 4433071.2 3652243.6 4461168.8 3648342 4577941.4 6602136.5 3062615.2 1528283.7 1884447.7 5503803.5 917204 2086898.6 6434219.3 4742996.6 4710467.6 4405261.2 2232055.9 4633761.2 5147699.2 6039305.3 767240.8 5052356.9 2832131.4 5774673 6097707.7 4894557.2 4442270.6 5684448.9 3779765.1 4720173.2 3232805 1922939 2486288.8 3489481 2989528.2 2110934 5866161.5 5595152.7 2358529 4757615.9 3580764.2 4415979.6 7046978.6 4818497 4770936.8 1950186 6415243.7 4131975.7 5073219.2 4377641.2 958717.8 4863344.4 3938985.2 4920352.5 3173042.9 2390831 2952452.8 6230172.6 6565981 5005134.3 3542977.6 4583446.8 6396268.6 6278536 4959099.3 1856328 4839323.1 6657067.3 2673279.2 2438645.5 4212031 5177239.6 3167469.1 3789707.7 2164035 4186469.5 774291.6 3402629.7 4470803.6 2392305.9 1807854.3 2661792.1 3430759.3 1878419.6 2516135.1 5102358.6 3230553 4144718.2 1462156.9 5302053 3742434.5 4098338.2 4148823.8 4110366.7 5011432.2 2129293.8 3580608.2 4535740.4 1419173.3 3049078.2 5604094.6 5200329.2 3695348.1 4106866.6 5400965.9 3732676.9 2053557.2 2479098.8 3941461.9 4126817.6 5532084.3 4117190.5 5131320.4 1932648 4096814 5848941 7534415.8 4064736.8 6097420.1 5448018.5 2359450.2 1263131 6240514.8 5351736.8 2712894 4554129.1 4886480.5 7302805.8 7445486.4 838986.3 4144396 3217336.5 3053515.6 678359.5 2897664.3 3426252.3 3649266.8 4483103.4 3340565.6 6984866.4 4480924.5 4715096.9 5612577.8 4660878.6 3899653.7 5883229.4 5932821.8 3866108.7 3891488.5 3968786.5 2841421.2 7521935.7 3685885.5 3935115.4 1618347.6 970819 2833286.6 4082738 4078202.3 2758850.3 5116615.8 6319920.2 2896981.6 4868582.8 3896280.3 6443020.8 4136275 4727648.7 1997754.2 2794406.3 5839033.8 5473163.2 5186420.5 2346864.7 3947731.5 5275555.1 1784076.9 2345338.8 3316630.6 8295942.8 155.0099_107.3 C00295;C03030 Orotate;Orotic acid;Uracil-6-carboxylic acid;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil M-H;M-H Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA 155.0099 107.3 3;3 155.0109_18 4705978.8 1765248.8 2781008.9 2357678.9 3566062.5 1166873.5 4950683 4718615 2678801.6 1240839.2 8028944.3 4114083.5 2050232 3530004.9 5104772.1 3114249.3 635116.7 2800097.9 1528475.9 2155174.1 966834.7 5283199.9 5096844.3 7594246.5 1018593 2756352.5 3043457.6 6209982.2 4138756.6 2423447.6 3652336.6 3496271.6 2638183.9 4144640.9 6338825.9 4227163.5 3930350.4 2279493.7 6175735.8 715563.2 1715280.1 1241539.8 1413999.4 4447925.9 5169541.6 7436550 3084625.1 2612797.1 2735356.7 2162480.5 5455238.5 1322306.9 3891806.6 3328983 2010237.7 3009373.4 3102482.4 2147433.3 7099576.5 5766930.7 3146309.6 7150297.6 7127930.2 7022722.2 7676032.4 4419637.7 3011506 6750942.8 3361337.9 3165046.4 2417671.3 2305497.6 1182201.4 2492711.6 3349750.5 3222851.5 3288300.1 5229048.9 2793837.3 3119714.8 2507967.8 8481077.6 3244060.7 3801678.3 4736069.2 3399093.6 1209632.7 3650161.1 2086487.9 3108084.2 6917875.2 2058617.9 1989909.9 3369444.5 1596698.6 4734016.9 2339713.3 1683859.7 1837916 875116.9 295832 1799723.1 2170812.8 5504729.7 2251784.7 4854620.6 2784349 1530335.6 2930020.1 3989086.4 5939458.9 6218001.6 4179902 4667000 5535550.3 1969371.9 2539876.1 5431384.1 3568767.1 1389339.8 4104910.6 2947312.3 2638820.5 1706797.8 1814437.8 1932074.2 3629091.2 3734032.8 6452255.2 4144372.8 4570292.6 2976853.3 2497637.1 2909627.3 1378604.5 6339607.7 5130066.7 2818095.2 2928078.6 5011533.2 4453368.1 1776931.4 4687087 3454917.3 1933501.8 9846037.9 5606588.2 5568661.5 979444.8 0 2576054.3 734218.8 3345605.1 3780460.1 11021240.4 1921352.2 1059313.8 4646671.6 2309481.3 2235391.6 2002870 2807518.1 3465237.9 2670638.3 4605102.2 5297054.2 2007674.4 1913017.4 3778633.8 4677405.9 5148130.9 3549033.5 4478861 2823848.6 797057.1 3816579.1 3562641.1 5145017.2 2802932.3 3017733.1 3258646.2 2624690.7 3351799.9 2855224.4 4018569.2 1994150.6 8561298.4 2593957.7 7376519.6 2261695.9 1658210.5 4165594.2 2385346.7 2419960.8 3041451.4 4170988.4 5039112.4 5318786.5 1505390.3 1675003.2 2816723.2 2181737.9 2765077.7 7165735 6184601 7096086.3 6261910.9 5716071 7356638.8 3555642.7 3332301.3 5116786 2601345.6 5731935.7 3209647 5333706 3068904.9 5651981.3 1303760.1 3555440.7 2599144.2 2654673.5 2679442.5 2326686.4 3611242.6 3047008.6 5868773.4 6016286.8 5409031.2 3587124.3 2826909.9 2410253 2105479.6 1822598.3 2738637.2 845167.3 2389166.4 5937525.5 2160464.7 1121496.2 4046118.5 1293965.1 3435756 759044.2 899239.2 757783.9 2596700.5 155.0109_18 C00295;C03030;C03894 Orotate;Orotic acid;Uracil-6-carboxylic acid;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil;Propane-12-diol 1-phosphate M-H;M-H;M-H Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA;NA 155.0109 18 3;3;3 155.0211_151.7 124904.8 293107.1 261113 133681.3 185687.4 201350.2 272533.7 286426.1 366963.2 413021.9 96178.6 282142.9 127947.3 109435.9 355644.3 0 137008.6 0 189683.9 164834.5 158836.1 0 236798.5 171106.6 315721.1 157836.3 443241.1 195395.5 434020.5 425962.3 61977.5 458719.1 408553.3 658615.4 39030.1 77515.5 144308.2 411865.1 0 255350.5 246599.2 202493.7 0 109564.3 411085.2 528926.6 269891.5 849994.7 150915.7 392584.9 314620 201536.7 0 0 169743.2 518683.2 308766.1 337676 392642.3 677123.8 273343.2 315512.3 230578.8 440911.4 174721.3 349803.9 529145 141929.4 99833 538170.1 203270.2 129999.8 227788.6 287121.9 30606.8 0 376402.2 209086.1 386529.5 175775.9 123521 297585.5 648254.5 205906.7 301899.5 173148.9 247393.8 356151.3 178883.7 577547.2 276092.3 117391.2 0 256728.8 155238.8 417880.9 0 55984.8 49224.6 0 202271.7 244466 138706.1 320198.1 194941.9 91076.3 630167.4 246374 238911.4 224210.9 211354.1 494948.3 495711.6 427205.2 355918.4 456856.2 349168.2 204847.1 68928.5 137013 0 111714.8 357658.3 155599 216474.2 413248.3 227970.7 540454.6 90953 169667.3 103301 232593.2 249748.9 707727.9 136697.9 0 345543.4 48913.5 0 276411.2 198626.4 738566.3 371646.9 252355.7 392936.9 418360.4 66214 0 90106 344774.7 430266.9 182146.6 104685.4 175733.6 331327.2 149911.5 292354.9 79577.2 338422 268023.8 0 482663.6 328401 0 506073 452086.5 403013.6 0 320878.4 215747.6 263420.8 160588.9 0 77441.7 373501.8 359804.1 0 133759.8 950257.3 273038.8 40960 410192.9 0 0 217974.3 170535.2 160425.6 331592.7 262661.2 127140 0 213826.1 226204 493719.4 99903.4 0 235518.9 71784.7 193911.9 235141.4 88115.1 155438.9 0 537029.9 333515.7 465682.8 313447.9 678469.2 261156.7 383999.6 320752.8 296345 155584.5 262251.6 448294.6 140195.6 105934.6 729653.3 0 72285.1 166419.9 216585.3 61485.1 198064.3 158035.7 148190.1 240202.9 283266.5 641828.8 235202.8 439636.5 625156.1 111253.1 0 33186.7 0 396840 351991.7 125021.3 0 157795.9 170896.6 320099.4 331429.9 319523.8 156593.3 0 155.0211_151.7 C00928;C11143 Mercaptoethanol;2-Mercaptoethanol;Thioglycol;Dimethyl sulfoxide;DMSO 2M-H;2M-H Multiple NA;InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N 155.0211 151.7 4;4 155.0211_99 227419.3 358353.4 129398.4 177515.6 738994 176809.5 512960.1 459880.3 549914.1 901569.2 424378.5 606505.7 654436.9 534235.6 327934.7 880473.8 778962.5 921516.4 841297 826058.5 752737.2 1136984.2 705898.8 1031588.5 790214.2 310891.5 322196.3 585918.1 994927 116220 522752.6 1087092.7 759035.3 785594.1 485551.7 737512.1 639838.5 869275.7 834593.8 960630.5 429068.6 773460.2 994715 618345.7 1069873.9 815896.8 1099383.1 845912.3 406572.5 369677.4 429037.9 38864.3 0 0 786434 807573.1 597389.7 480770.3 498845.3 286546.9 473562.3 738610.2 799695.8 632536.8 519071.8 359980.8 570277.9 687690 813962.5 1021182.1 335347.5 642994.4 492907.5 494746.9 129752.5 0 830735.7 602160 578007.3 724886.7 916651.6 477018.5 1010937.8 368514.4 890686.5 740178.7 712268.4 1108382.8 682382 951491.1 428951.7 739183.8 653118.7 772413.6 682904.7 1203125.4 1332510.9 392691.9 310713.7 260483.5 161659 281576.7 213088.8 265886.7 852841.7 788565.7 657028.9 703431.5 671716.3 539915.6 793773.5 855742.9 561789.6 812930.8 821682.4 909786.4 769314.5 830873.1 905559.2 798778.1 966048.8 891299.6 994552.9 320907.4 897014 571838 424689.8 603826.1 207902.6 1175428.8 583349.9 580388.8 652992.5 639097.7 687800.7 904372.1 737489.2 137316.2 402110.6 822920.7 797632.1 974131.3 769923 877140.3 1044595.1 729965.4 191226.2 0 135925.2 427091.9 263404.8 300279.5 1019528.5 613939.7 374886.3 300641.6 213371.3 783390.1 816884.5 878123.9 555866.3 487648.9 813266.2 794869.8 784790.6 386140.1 228450.2 912261.2 368837.1 469437.4 868642.8 627226.5 788751.3 285941 268729.4 895882.4 727137.5 902258.8 693288.9 668379.2 525453.4 732847.8 953076.3 907838.9 658582.8 1055636.1 936257 804239.4 1020391.5 719343.8 1083533 917498.2 574323.7 909226.1 1016997.5 1129009.2 209261.6 163542.7 212669 288082.5 238651.1 273133.9 838527.3 963087.1 680924.6 928097.4 438820 799614.2 866160.9 358372.7 659292.4 718758.3 714242.5 600846.3 521517.1 714367.9 969364.9 1120591.9 1057503.1 525479.7 472115.1 838507.1 259685.2 244303.5 951415.4 744525.6 606702.2 738878.1 1026371.7 795319 953480.4 991445.5 787105.7 1047210.7 98414.8 938908.5 773658.5 996660.4 326440.7 816491.4 471614.1 887897.1 594929.5 276490.3 125048.5 198690.9 693016.2 155.0211_99 C00928;C11143 Mercaptoethanol;2-Mercaptoethanol;Thioglycol;Dimethyl sulfoxide;DMSO 2M-H;2M-H Multiple NA;InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N 155.0211 99 4;4 155.0369_164.1 740107.3 582056.6 286966.8 433598.7 354888.8 430836.5 335445.6 562930 523202.8 0 105585.2 0 283264.1 323103.6 404411.4 347651.3 487501 0 427897.4 415305.6 286297 244489.3 429526.7 0 366546.6 235838.1 354040.1 395867.2 443734.7 230977.8 460686.4 294495.9 238253.5 265771.1 538948.7 215625.3 344877.1 0 493949.2 477002.9 468828.5 269077.7 375181.7 378444.7 596469.5 0 483105.8 531967.5 230732.5 39010.8 170393.3 0 41014.3 136857.8 281958 459632.7 288454.5 449990.4 385139.3 436540.9 341109.5 48203 424440.9 191639.8 358122 385040.8 273367 419284.3 524982.9 564302.4 485227.1 451122 265650.2 419949.4 176475.9 222881.1 388816.6 578875.7 473551.6 374150.3 165315.2 302246.9 300118 574068.1 574770.1 329022 345260.4 430164.4 564823.2 422117.1 636188 516549.7 299712.2 565579.5 487727.6 460377 557674.2 276409.8 212406.3 150604.5 353514.9 155035.6 277456.5 400175.1 334950.5 423428.5 414141.1 548690.6 476322.5 294021.9 362878.7 338665.3 495218 451588.3 261307.3 537546.9 262625.1 430961.2 538631.8 395954.3 458759.6 123448.1 518901.3 0 404379.2 308569.8 493768.6 329706 338988.5 259991.1 374549.5 517013.1 205323.8 442345.4 390126 246265.3 574025.2 597806.4 487816.9 391497.8 403179.4 189549.7 717202 366696.9 437064.2 574876.9 23705.1 0 175647.5 332865.1 256839.3 348201.3 628917.1 346555.1 373817.1 618889.2 650537.7 291775.1 424624.5 619528.7 416833.4 616415.1 343366.4 499848.8 671866.4 227396.6 468850.4 459629.4 593465.3 78375.7 333472.9 470951.3 209461 202048.3 255288.6 327325.4 429092 203552.7 320643.8 104330.8 302014.4 593237.4 307863.6 342063.5 142155.8 478178.7 293559.5 606463 588199.8 538214.9 459415 404653.1 341433.9 429386.5 125364.7 350136 273459.9 134292.8 219825.9 336256.5 169035.2 246540.4 478365.7 324664.1 519395.5 482145.2 633052.4 571714.8 179416.1 390732.4 387908.9 207987.8 156478.1 555670.4 552372.4 517847.1 102169.8 307944.3 444011.6 325580.5 280699.6 613964.6 212859.4 136256.8 246116.8 233300.5 353604.3 360857 494263.2 356290.1 431952.5 640166.5 505778.6 416158.7 136347 709565.9 538995.9 415995.9 171706.4 543196.5 583529.2 299963.3 441045.4 293178.1 288219.1 296000.5 704010.2 155.0369_164.1 C01784 Benzamidine;Benzenecarboxamidine M+Cl Unique NA 155.0369 164.1 4 155.0372_296 1634102.7 596195.6 952677 491395.8 516327.6 265410.6 671266.2 190076.4 122129.8 0 250391.3 0 252722.6 292752.8 403425.7 250627.4 191545.5 0 277411.4 221482.6 253338.8 181252.8 670818.2 0 267608.4 264813.2 385440.1 193632.5 316082.4 173564.6 278248.1 153458.3 205533.3 484038.8 369670 388948 152946.7 0 363902.8 428799.6 386066.3 867715.8 295426.1 330681.8 214804.3 249703 459985.9 612710.1 376441.4 297158 419339.9 230136.9 140995.3 0 96865.5 665257.1 512496.2 741040.3 1040061.6 483683.4 487505.4 201134.3 215240.8 136825.1 441221.4 352824.3 195924.1 438070.1 380719.6 106196.5 89111.7 549574.6 339129.2 381916.3 302226 250992.4 323293.1 260461.9 322234.6 1062198.9 308914.7 608754 356483.4 166027.6 465936.7 411842.9 328360.5 385888.7 492990.8 227864.9 435893 312496.8 417578.4 413984 254434.9 244953.7 358706.6 408886.8 335439.6 637196 546964.7 268682.2 278300.7 285564.7 266536.4 274334.4 302425.6 532043.1 255170.2 232829.7 382051.7 267854.1 271727.9 321728.2 282122.1 304738.5 271144 273281.8 200958.7 271243.8 272919.1 267138.2 347954.6 240185.2 291147.6 366313.3 904616.7 306660.8 245892.4 328324.5 291480.1 227894 350686.5 266413.7 381853.2 288635.1 302101.2 1256098.7 317941.3 339054 576671.9 374446.4 392237.5 403025.4 375454.3 348933.8 405844.1 572572.1 388843.1 423684.3 516235.1 449596.9 679772.4 339908.2 366409.3 366651.4 233816.1 400991.5 342693.1 306117.2 260863.2 268368.6 310777.8 295142.2 204575.8 113854.9 245267.5 362242.2 266835.7 527377 172664.9 312310.5 326810.3 176863.7 365279.1 525332.7 240133 146545.7 286183.1 601006.9 937076.8 427559 204201.3 208148.9 260097.2 1025349.8 408744.6 311418.6 447971.7 357644 567646.5 878448.8 204178.5 267803.7 1628213.1 361882.8 55381.4 286547.9 251153.2 176033 789557.5 374611.5 351538.1 335289 175885.3 926993 99032.7 520841.6 363636.1 749205.4 144973 887018.2 236440.8 457448.6 366740.4 601294.7 681243.2 581623.6 618853 120366.5 157050 136720.9 314866.8 742101.4 223633.3 289494.3 954857.5 272770.1 580144.4 224948.9 114601.8 146804.4 212457.8 305374.9 126033.5 515581.8 99404.9 442228 808439.2 181981.6 180036.8 955970.3 125400.1 183541.7 219638 327276.8 574896.4 155.0372_296 C01784 Benzamidine;Benzenecarboxamidine M+Cl Unique NA 155.0372 296 4 155.0463_61.3 953651.7 422130 361502.2 160968.8 332796.6 838987.8 503539 483350.9 2149077.5 1770771.3 1180594.5 859166.2 756149.3 513348.9 708035.6 218980.2 363039.3 277785.2 758623.2 780234.8 723269.5 992182.4 638220.3 236833.9 762182.5 26182.6 106882.2 1330859.9 1970003.9 1728821.4 421678.7 197262.7 1120629.5 928781.5 157947.5 620546.7 99915.8 936067.7 668978.3 167645.5 1706771.4 202146.5 0 1025724.1 1231638.6 388364.3 715456.3 802557.3 365909 250542.9 0 97477.1 192704.3 181399.5 660937.9 161832.1 962890.3 706133.9 1440618.9 355582.9 1772654 682705.4 458086.8 252422.3 1706038.7 556537.4 227873.2 256750.9 1709110.2 378708.6 325122.7 867554.1 814639.9 682433.5 263252.6 194560.6 891795.8 657518.4 879619.4 392472.1 2250122.3 472301.4 1223790 976831.9 787906 253751.1 354914.6 586075.4 1139380.5 777735 491279.7 2079497.7 1616622.6 580697.1 215210 405423.4 263640 215015.6 79724.5 99678 827447.9 82560.6 790999.3 1157651.6 227904.1 340728.5 311669.9 908762.1 752676 141577.8 464701.7 1635726.1 300353.6 221788.5 281405.7 644661.6 869853.8 1551165.9 266646 1258129.9 52319.5 968545.9 1506457.6 1532480.5 325950.2 127312 1398595.4 1410582.5 186978.6 855060.6 377434.2 271513.5 1370654.4 218753.2 135113.3 401685.3 130234.4 124709.5 355789 557060.5 520785.6 213179.6 192754.7 1263780 1246379.3 1773619.8 581419.3 0 0 194486.4 252722.5 1766772.6 319402.1 1694706.5 305078.2 1124626.7 137415.5 166710.6 327737.4 353316 282490.9 1405066.8 380705.2 1029896.2 645572 409557 378320.8 329622.7 409655.4 276748.5 430820.2 900547 1614853.4 1013913 0 405376.4 444825.3 447208.9 252707.8 1600360.9 2142496 540118.8 351047.7 416288.6 517319 1502081.3 0 398065.4 1437203.9 1044103 487095.9 325375.2 380921.5 0 336135.5 582960.5 142247.2 265143.6 0 0 0 223099.2 271725.6 0 382161.1 994567.3 1190521.8 1715798.5 579385.6 930649.9 302589 266517 229322.1 260219.5 330816.8 0 539094.4 1374435.4 326153.5 603557.7 0 541632 342370 194695.1 241197.5 0 0 0 393223.3 0 1431759 969669.5 1422370.5 1042462.4 0 351869.1 223975 886507.7 302828.6 407198.9 280633.2 0 0 0 197845 0 2437946.3 155.0463_61.3 C03680;C03817;C05568;C19481 4-Imidazolone-5-propanoate;4-Imidazolone-5-propionic acid;45-Dihydro-4-oxo-5-imidazolepropanoate;(S)-3-(Imidazol-5-yl)lactate;Imidazole lactate;Imidazole lactic acid;2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid;N-Nitrosoguvacine M-H;M-H;M-H;M-H Multiple InChIKey=HEXMLHKQVUFYME-UHFFFAOYSA-N;NA;NA;NA 155.0463 61.3 3;3;3;3 155.0656_36.4 201231.2 4603745 0 1054984.2 2184553.3 3125132.3 3627698.3 3632313.3 3854463.7 3126124.5 3296243.2 3170708.6 3126850.5 3003786 3538855.9 2929874.9 3074047.2 3211396.7 2920365.2 3227930.7 2841545.6 3609535.1 3201402.1 2955260.4 2991311.8 2654229.9 1096817.6 2047774.8 4059992.2 3483301.6 2755225.5 3238923.4 2493432.1 2586505.8 1205997.3 1565478.8 2443159.4 3103985.4 3486257.8 2882180.2 2219544.7 2891524.1 3311042.5 3223506.4 1000068.6 1978038.7 2820605 3121591.7 1795559.1 921289.2 0 2703618.8 4339704.8 1959688.5 1743527.1 2662402.7 2018224.4 3121965.3 2187665.3 2420762.3 4728286.9 1261734.3 1333799.4 1901851.1 4386065.8 1213585.4 4377645.3 1907815.1 4172350 2074715.5 1697165.8 4117773.2 2437675.9 2707589.8 1575059.5 1737142.8 1260212.4 2447103.3 1202912.5 3921294.4 4998913.4 2038062.4 1045104.3 2454148.1 4509910.2 1843533.4 3282423.7 1843154.3 2740848.9 1035319.7 1782516 3223940.3 3390173.4 2279041.3 3191089.6 1477741.2 3568255.8 2503838.8 1417945.4 1772000.8 2191471.6 1422628.4 2249186.3 1421073.9 3032246.9 3777786.7 2555630.3 2449808.4 1126021.6 1736921.4 2845495.1 3611134.2 2392437.8 1660119 3659273.1 1197538.4 895884.5 2258288.5 2337993.7 2755112.8 3082979.6 1402709.7 3110459.6 2831175.8 2598462 3763439.4 2285408.7 3319329.8 2022353.3 799148.2 2984341.6 4349269.3 3328839 4748665.9 4996461.1 3466792.4 2871404.3 0 2124166.6 1343329.1 2628963.3 3683943.6 1157256.1 3756112 3961427.9 1754433.8 1463543.4 329067.1 2773539.8 1801088.1 2662021.1 1756448 2010955.2 0 2191894.6 2487963.5 1888104.6 2443714 1674969.3 1813151.1 2773335.1 2829789.5 2247531.7 2587458.5 3976396.3 2648237.7 2701392.6 3008241.4 2779495.2 2391026.6 1406336.7 2939348.1 1774808 1783671.1 1961037.1 2567924.9 2147671.5 2456235 2487232.9 3843302.4 2233782.6 1857691.4 2677843.8 2030254.7 2112436.3 2479631.3 3441430 3024540.8 1432879.5 2692834.4 3587754.8 2563325.4 1990400.8 3589286.8 2077612.5 2445092.9 8873116.4 0 3202240.9 1027921.2 1809506.4 2230180.5 3204265.9 3715679.3 2567911.7 2479680.2 1377837.9 2625707.1 2231015.6 939061.1 3395403.6 2157176.1 3443045.7 3637724.5 2442871.8 4140472.7 3163981.8 1793873.6 1970367.4 3018196.8 2406968 2316654.7 2771203 4638389.3 1820065.2 2774732.6 3443950.2 2862673 209982.6 2743003.8 1819876.9 3574085.6 2454777.1 1937162.1 4696713.9 595746.4 3043401 0 919970.8 4338578.1 1955910.5 3586845.5 4038372.5 0 3591850.8 930890.2 0 155.0656_36.4 - - - - - 155.0656 36.4 4 155.0714_148.9 669802.8 356771.7 349447 468600.2 259680.3 376716.2 268562.2 245303.5 473084.8 390032.9 519178.8 361881.4 210410.4 394300 420640.2 340669.7 307857 194349.5 427519.7 268794 340683.7 472482.4 436660.8 521471.3 423687.4 218475.5 170296.7 355150.2 448047.9 535730.7 257391.7 362874.2 368933.5 509033 512528.3 462737 410565.6 376881.3 342509.3 278622.7 325969.6 381117.7 440253.9 320930.5 379273.9 154280 310024.6 252472.7 284949.6 175623.1 226127.1 274309.2 280469.2 191628.9 367617.7 365476.5 546205.6 227420.3 424860.3 210512.4 312910.6 448480.6 574635.5 163748.6 372299.6 347218.5 360969.3 361116.4 381598.5 289314.6 354514.8 636426.5 290617.6 285727.9 405101.2 250985.1 531496.1 291753.4 307902.6 510325.2 347736.5 392276 478709.7 393356.2 270948.2 412232.2 416513 274475.5 330761.3 658510.7 400596.6 388100.4 453377.5 382314.6 328177.8 377236.5 261709.4 238392.4 208697.6 361661.1 311407.4 304059.8 168997.4 395894.7 259896.5 386888.4 230691.6 389700.4 599632.8 272751.5 283202.9 302255.7 332969.7 259482.4 477974.2 196551.1 577177.6 440005.2 541408.4 262978.1 256920.7 319783.1 282657.3 222845 438610.4 385155.7 457465.6 414449 438726.4 478668.6 530364.1 415618.2 387199.7 327561.2 316327.9 394921.5 394364.9 665152.4 372378.1 260386.1 373934.1 308361.7 405119.4 386771.8 296451.1 318890.5 236799.6 322061.3 178903.9 480863.7 292861.2 286851.6 341657.1 318548.7 288570.1 278271.7 401491.8 579034.2 292382.7 340298.5 476736 398982 340183.9 382087.1 291360.1 481947.8 211428.3 448543.1 445694.3 399580.3 294181.9 245106.2 450570.5 297198.4 151886 488641 262945.8 241288.8 462412.3 526277.9 456176.6 360801.3 312076.8 410598.5 339492 324499.4 418823.8 337414.4 632115.5 246062.2 400117.9 301783.1 446127.8 517943.8 261115.3 349546.8 261392.4 177212.7 208479.3 295369.9 267063.9 351845.5 270963.2 237367.7 365843.2 399521.7 265637 226719.7 284635.6 636062.5 310408.4 385727.8 473782.2 295756.3 233622.2 400315.4 199144.6 436862.5 446666.4 421638.6 369768.7 484830.7 245936.1 299541.5 490579.6 311301.8 691110.8 240054.6 331913.3 389122.1 303774.5 205416.9 334859.4 275356.7 477994.1 346539.5 270255.5 408342.3 508123.8 516806 306857.6 459626 487045.6 279305.7 348156.7 368334.1 332464.6 155.0714_148.9 C07345 Betaine aldehyde hydrate M+Cl Unique NA 155.0714 148.9 4 155.1078_110.3 667773.4 801158.5 468327.6 701825.3 1080501.7 414272.7 693374.9 699252.6 1082801.1 1220151.1 1087616.4 458099.1 1191164.2 370660.6 989371.6 519711.2 707754.3 689376.2 1178552 994355.3 982425.1 998185.5 758091.7 731021.5 1746667.6 1028751.3 701966.8 846960.8 1368116.7 1190218.5 746473.3 588591.4 1423580.1 914254.8 603171.9 1635937.7 912243.4 999740.1 943304.3 1549909.7 600172.1 1200585 1698786.8 909904.6 1330227.5 928092.8 516787.4 781832.8 580846.3 554159.9 693615.2 647395.6 1324343 667561 977889.4 682870.5 519199.7 706865.4 1094748.7 629646.9 839232.1 856380.2 847862.1 1228080.6 873179.2 1231481.8 375633.6 1175814.5 1193061.3 903290.4 1255405.7 1490986 1321746.5 1185314.6 843013.7 494428.8 394700.2 755564.9 717407.5 711454.6 676289 835665.7 1375520.6 1038954.2 1158131.5 972102 1146541.1 602119 784643.7 949287.5 571366.4 907514.5 635102.3 580548 413433 951701.1 1069657.1 2059978.3 1483886.3 558681.8 1001959.3 734183.7 640226.2 748567.7 935540.6 550295.1 773248.8 600436.3 891408.6 731897.4 453714.5 1036055.9 1204435.4 1051528.5 1434086.8 1098721.1 1677389.1 1000434.3 1381145.2 1610099.1 818856.9 510818.4 741009.4 497559.8 912025.8 946328 1018487.9 1153724.8 512962.3 808932.1 303117.9 827798.5 1143797.1 1071459.6 1136820.2 729360.1 902820.1 505647.1 1125615.9 1743325.8 602769.5 953092.3 1528661.8 616480.8 852696.6 1353995.6 767590.4 894692.3 1370934.8 518744.4 1033975.5 627722 1143413.1 982771.8 1975870 697284.7 1232403.7 1151710.5 585855.3 768825 1170682.1 727761.8 1038791.5 534601 1023473.4 1041310.3 1546080.1 834803.1 644150.9 1262861.7 847708.7 496696.5 520567.7 916963.8 821891.6 435547.8 683999.1 389240.1 895139.2 1081633.3 1368462.6 546592 758637.2 537810.8 876861.2 510279.1 1520234.8 1310502.7 1369393.5 861558.4 1242949.7 924868.6 1130328 426672.8 1052397.2 1193868.6 708201.1 1058050.9 771643.9 1090797.1 1194039.7 1270296.1 790978.6 890145.6 993887.8 805425.6 1373774.5 1601468.4 352676 817851.7 985726.8 1453352.6 1088614.4 947439.1 587796.6 1350941.2 1222385.3 874349.8 1222846.4 382841.2 1484188.1 688484.2 454017.1 743377.6 684972.5 1057555.7 952515.7 1032562 491246.7 646117.9 931310.8 1239904.5 898900.3 563720 820115.2 551834.5 1033002.6 359159.7 1632815.3 754692.7 856159.6 665415.8 936134.7 467344.5 341117.2 1019283.8 1197426.8 155.1078_110.3 C02445;C08471;C08501 Nonane-46-dione;Chalcogran;gamma-Nonalactone;delta-n-Amylbutyrolactone;Dihydro-5-pentyl-2(3H)-furanone M-H;M-H;M-H Multiple InChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N;NA;NA 155.1078 110.3 3;3;3 155.1442_167.5 107643.9 53690.5 107663.8 93425.1 96003.8 199383.1 101373.8 80633.4 184951.9 432154.4 191720.7 87413.2 96290 0 74143.3 109134.7 87894.9 149134.1 192250.4 189519.6 250458.6 314406.5 66430.1 88647.4 167465.9 129061.5 128436.2 263805.9 310727.1 209138.6 120492.3 118456.4 142612.7 113499.8 88470.1 87609.1 230872.2 117076.7 194623.1 175901.8 0 121697.9 263819.6 152737.2 282467.8 142591.9 129091.8 103055 71363.2 126924.7 89984.7 90882.2 107938.9 141434.2 213900.1 202336.5 0 170243.7 68392.4 81320.2 139342.5 168832.7 176346.4 112681.4 145572.8 184182.5 0 129048.1 0 196405.4 176312 488270.3 179275.9 266174.5 116239.8 132804 0 130179.4 111935.1 168069.9 87454.7 0 136682.3 73712.2 94882.8 52339.4 146161.1 0 152949.3 189244.2 0 86670.5 247457 106476.7 119084.6 140915.9 285941.7 0 78151.7 78164.7 41998 82150.3 81426.3 140964.4 217773.4 110232.3 159203.1 221711.8 289473.9 221191.5 98797.2 121794 224515.7 0 304475.1 204866.9 291358.7 20315.7 194687.7 135436.5 0 249626.3 135378.8 98000 174876.6 212733 140326.1 55320.3 79191.3 108889.5 0 197284.1 145922.4 168133.9 134536.2 0 56336.4 75764.8 104134.8 167202.6 0 312431.7 0 0 179146 202103.4 110033.1 84634 59635.3 141724.6 115408.7 0 87611.5 0 113474.8 0 97251 0 79459.1 153086.9 126856.4 114503 91690.2 161892.7 187510 235804.8 127968.4 136736.4 145666.9 99854.2 77525.3 182717.3 144695.8 140969.6 91625.1 114622.4 138775.2 113820.4 256207.2 157780.1 263087.8 108244.1 118844.6 167254.6 133077.7 73709.3 333637.1 140171.2 96543.6 135840.9 0 0 225217.8 171806 511302 104371.5 161720.6 141542.7 0 107775 84645.3 94336.2 221774.4 240147.1 216883.2 162620 86036.6 0 0 72523.2 128859 143598.2 0 54205.5 88378.2 113057.6 290148.1 157084.1 132374.6 167894.1 203258.3 149418.3 68747.7 76629.8 206828.4 198398.4 99993.8 0 161989.8 0 211663.8 414377.5 199123.5 151526 67190.2 158881 0 0 177270.6 139739.6 0 199861.3 0 56867.1 83843.6 0 0 155.1442_167.5 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M-H;M-H;M-H;M-H;M-H Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 155.1442 167.5 3;3;3;3;3 155.8655_18.2 524270.2 94185.7 663111.8 570446.5 431640.2 358301.9 609638.6 516799.2 1026144.8 667215.8 568018 1002089.6 363144 417945.6 469202.6 502662.9 383993.4 278824 403314.9 580399.7 657123.8 382409.3 438013.1 441126.9 500562.7 607262.3 538279.2 501579.7 408679.7 373471.7 421439.3 306236.7 553734.4 476503 458781.1 313696.8 394674.7 461771.4 417318.9 282091 301371.8 301398.6 248951 203157.7 186760.5 348335.8 123003.4 184637.9 563139.6 456373.3 144586.8 1459129.7 1049388.4 800209.4 494830.4 420802.6 433516.1 469977.4 370074.5 341633.9 443525.5 374264.6 373394.4 357531.4 343188.4 357768.5 395487.1 403312.3 408885.4 358138.9 350631.7 359420.2 422005.5 351870.3 667503.8 697525 394146.8 435063.2 394574.9 287170.6 461333.9 387298.2 379169.3 382825.9 354284.5 359088.9 383353.3 340805.6 306880.6 358495.2 327976.3 293644.6 328290.2 339408.5 338888.5 310374.9 310714.6 426424.6 422949.8 597635.8 502379.9 597990.2 715114 471665.7 394468 358035.7 362857.9 340680.3 330595.6 354432.4 508612.7 350162.7 355290.6 339344 336675.4 417496.3 381484.2 408557.3 318705 368599.2 362927.9 346430.4 296064.9 535234.8 437152.3 311476.5 327031.7 322802.1 401240.9 320958.6 419863.6 394119.3 364203.4 321063.5 348610.8 449430.2 416950.2 0 330206.7 331987.1 460498.6 358132.1 324866.1 471142.8 355481.4 359351.7 733765.1 780927.6 1531533.8 398168.7 630921.5 677527.9 418654.2 456163.3 352155 423332.7 358296.1 338131.8 313935.1 286729.3 411691.2 332048.1 440397.6 409376.2 405036.4 340385.2 434547.4 446264.9 454796.3 471158.8 368650 427038.7 387764.1 1420619.6 484765.4 413166.4 467633.5 358407.7 374672.8 447920.9 384389.5 368352.9 439838.1 338429.7 408777.2 444798.7 342260.7 447152.8 346486.3 350327.6 312695.6 323347.1 206035.2 264565.5 288506.7 398088.9 503743.8 766452 991117.8 1177807.4 602530.2 726905.3 590090.1 363599.6 407649.2 168267.6 369988.6 465604.6 328086.6 396582.9 246000.2 308615.3 379130.5 242536 336670.6 398833.6 228777.2 354124.7 428431.1 403808 273450.5 322706.4 729501 625372 866894.7 546747.8 866143.8 503555.9 464199.2 302588.6 426997.7 266355.4 469767.3 376146.5 0 369289.3 300425.9 315317 346557.8 335605.9 361808.7 344641.8 263417 562563.3 613696.4 424239.2 442994.3 155.8655_18.2 - - - - - 155.8655 18.2 4 155.8742_191.8 3712628.9 903717.5 1210871.6 1055393.4 1368382.3 1680920.1 768572.2 776843.3 687149.4 1416938.7 814829.6 1188714.5 1145749.9 793333.5 688409.1 893348.4 832453.4 900454.8 1265513.1 897083.3 769667.3 894894.8 685970.7 679486.9 804147.4 324694.8 290257.6 460688.1 592360.9 562078.9 542648.3 665359.2 747795.9 607300.6 798003.8 787637.6 624312.1 761914.1 586686.6 516526.5 370170.7 362171.1 380197.9 466072.1 474646.1 499917.4 424776.5 356253.3 405688.5 446613.6 379979.5 303131.8 593062.2 617903.7 835163.9 820362.6 1045768.4 585771.4 1348405.7 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919093.6 845966 391974.7 796254.6 0 497803.4 491223.5 781058.7 683557.4 741832.1 2554505 0 0 0 0 0 809307 1357038 779660.7 831701.8 859792.2 632409.6 1003580.8 0 2105162.5 993881.8 0 2488097.1 0 1042786.1 0 571948 669326.8 651324.3 658986.2 0 0 719802.9 799114.7 789469.7 0 532394.7 780336.9 0 1435780.9 620278.7 996237.4 1095410.4 0 727096.3 0 624120.8 562168.6 1411320.3 814087.6 524655.8 1884623.2 614963.7 1146627.8 0 0 0 0 0 0 0 0 0 2000015.9 826660.6 513056 0 601861.6 1963788.7 1046841.3 633849.6 521838 0 805674.3 608720.5 0 0 630360.8 696672 0 1149420.1 0 0 919004.6 780092.3 823169.7 1343545.5 828015.6 1761435.4 1178038.8 0 1207610 0 899987.7 2263047.3 0 888893.4 732906 506053.3 0 827330.9 442517.7 681639.5 653270.4 0 0 0 0 0 0 744886.2 842775.7 843729.9 634524.8 814717.4 1049380.1 734827.2 1761817.7 1912147.3 831558.2 980399.2 754308.1 818115.9 941920.4 2671626.7 1138241.7 617061.8 1053486.2 598529.9 1172388.3 0 0 1040069.7 962262 623778.9 702849.6 841601.2 899106.2 693510.9 0 0 595815.4 0 561943.5 0 596156.2 1109285.2 1610127.8 855640.3 1266907.2 311347.3 0 0 0 0 155.9181_36.7 - - - - - 155.9181 36.7 4 155.947_127.7 1021302 417057.3 259384.6 389029.8 454064.3 531111.1 364710.1 84999.1 451846 495316.3 457862.2 417246.7 691136.9 444922.3 513937.8 466649.6 535547.1 632375.3 671498.1 403831.7 440917.8 364940.6 622963.2 356992.8 409178.1 386791.5 322726.4 508895.5 575928.3 614235.9 521735.8 548630.8 533098.3 701140.3 698739.4 696368.5 560955.5 622163.6 540127.3 520642.2 345877 709178.2 741288.2 790919.9 411547.3 516502.4 391314.9 474375.7 287840.9 410023.9 333549.5 553858.7 237176.7 345573.4 618172.7 385132.4 546751.1 646063.1 447014.2 283462.4 536686.2 253310 450187.3 528859.7 479264.3 752394.4 604004.9 374973.3 559267.7 339038.4 556476.8 437683.8 531469 686158.8 251673.1 296577.2 223737.9 247628.9 421061.8 315796.7 624507.7 655792.2 449726.9 711720.9 472012.3 436074.4 791907.6 833284.5 433392.9 584007.8 554021.7 876371.7 746533.9 395066.3 427996.6 462172.5 833914.7 547318.4 364196.2 432130.8 375386 252337.9 364156.5 340714.2 415492.7 471418.9 543789 499115.9 482448.1 571867.4 424044.2 494671.2 470688.6 419000.9 417241.3 612623.2 593996.5 493978.7 566895.3 545586.7 506502.8 468333.2 504590.4 342589.5 602602.2 653493 467191.7 617465.9 556038 511473.8 685456.7 430280.9 363980.3 553212.6 509987.6 587565.3 578261.3 1262605.7 403194.4 502800.8 535601.8 310640.3 456699.6 502396.7 583295.7 535291 329383.4 304796.9 413341.8 474616.8 413600.9 465955 357859.4 534039.3 229325.9 435379.2 515193.9 533878.8 687983.6 614402.8 653504 557309.6 768720 398757.8 556183.1 304546.3 154568 504263.5 548981.9 492169.5 370745.2 494236.2 380767.6 413669.9 389067.4 384592.1 725498.8 462341.7 852351.9 406920.8 575140.5 302099.9 473360.7 811260.9 307167.6 747731.5 413132 572180 344465.6 382622 722529.6 566410.1 654189.8 420498.5 504515.8 551412.6 321596.4 1103033 685646.9 214900.8 312139.6 312833.5 420957.2 411450.5 464544.5 415526.1 532243.9 421476.7 649525.5 755071.1 513251.3 682359.2 480089.9 567255.4 348240.1 381491 586880.1 508466.9 446866.8 597405.3 578505.9 607815.5 314686.8 313392.2 745413.4 349553.3 434320.6 755573.5 308642.7 289267.5 542756.2 661713.2 617629.8 215534.3 465363.6 775191.7 566652.7 613734.9 368718 527572.1 901653.8 707606.1 520305.5 397335.2 427915.4 825571 956713.2 155.947_127.7 - - - - - 155.947 127.7 4 156.0013_285.7 13403838.4 8613599.6 6084635 6758956.6 5763053.2 3842646.6 2953040.7 4612468.3 3399683.6 3029406.4 3433632.1 3465015.1 4394770 3859021.5 2269649.9 2551306.1 3701285.1 4625095.5 2995335.5 3961124.7 3138195.4 2686964.8 2798439.3 3078295.3 3727298.7 5169397.9 4845334.5 4396009.9 3739907.6 3510437.1 4429811.3 4404771.3 4782434.2 4203236.6 1774368.9 3909251.2 4519685.3 3386129.9 2398712.5 4239968.8 2916591.6 5248598.3 2790749.4 4341767.7 3757007.5 2761601.9 4298707.5 3860883.7 5729458.1 4986458.6 4943380.5 3920161.3 6779033.3 5532669.6 2139575.9 2602270.1 5078308.4 4261950.2 4246761.2 979124 6155095.9 6225795.6 3912146.2 2133155.5 3093860.6 1673829.6 2455141.5 1828352.8 3689269.4 4793112.1 6209940.4 5256800.3 2350628.3 5094203.4 6481455.2 5612886.2 2229483 2566596.3 4672899 3864433.9 3865204.9 2417440 6160898.8 3675988.3 5228921.5 4108770.9 4739031.9 3591670.8 5212493.3 6055173.6 2119733.2 3661466.4 3175680.4 2941833.7 2286548.7 5098006.2 4298600.8 6021631.6 8564273.9 7119464.8 4764125.9 3652213.6 4104731.6 2068063.5 2166790.9 3998803.7 4760628.9 2874521.8 4044999.5 2747296.5 2402196.1 4523302.6 5494407.8 5332008.4 3498546.4 2269163.6 3813285.6 4818024.8 4890603.6 6003980.1 3385324.1 2716000.5 4171289.6 5857555.3 3253621.5 4606436.9 5351119.8 5756019.4 4844093.5 4826662.4 3081549.1 3746415.7 5146721.4 1333418.1 5410870.9 2717663.4 2151399.7 13209475.8 3330907.1 5246114.7 4282002.9 3790603.1 3869984.8 2625974.5 5791358.1 5782347.3 7095233.2 3927436.8 5392953.6 2648906 3958007.8 6325247.2 2739474 1757507.7 3995760.3 3716210.5 5110532.2 3729912 6601525.5 4694683 4038169.8 1856531.3 2603372.4 6372796.8 5857091.7 2015789.6 7686645.6 5404574.8 4411680.7 2858642.2 4167869.8 2675294.8 4147819.2 8827057.3 6270039 2607868.9 6914017 2954046.9 4836668.8 6708743.1 4226885.8 2526525.2 2790899.2 6086733.8 6460145.1 6388071.3 2093096.9 3246000.8 4813929.5 3216746 1501991.3 3572508.5 6589602 5856206.2 3168819.3 2555735.2 1707597.2 5061856.1 4376988.1 6703005.6 4029156.9 7019566 4594973.7 3284900 1697115.3 5724123.2 4536496.9 4956281.4 4255367.5 3752264.3 2284540.1 1146845.8 5173518.6 2464255.6 6539067.1 4187720.3 5349609.5 3176489.6 4549072.6 3483902 4272603.3 1618914 5859095.7 7311029.2 3804550.6 3423244.5 4945179.6 3904064.1 5192094.1 2013903.3 4516831.5 5123476.8 3710782 5018643.8 12450253.1 5155266.3 2643055.3 4989665.2 3489422 5740992.1 2775869.3 3163258.6 3823885.3 5809960.7 4865578.7 3230760.9 2903353.9 156.0013_285.7 C03392 Dimethylsulfonioacetate M+Cl Unique NA 156.0013 285.7 4 156.0051_293.3 2594771.1 1999944.1 1500059.3 1286204.3 890534.6 1350736 798079.1 1215403.5 1045002.9 1393175.9 1041504.3 685434.7 754659.4 1076478.1 1270011.9 1146044.9 553090.9 1018211.6 822907.3 861690.4 1377700.4 660904.8 648090.5 1491162.8 787261.3 741240.4 1350861.1 601557.4 724863.9 1050296.7 430877.6 352345.6 1381800.4 558065 815501.5 877425.2 1474334 1593405.1 666002.1 632786.5 784770.7 1090241.1 798579.4 534146 686843.7 396856.9 571456.5 476512.6 665649.7 827123.1 1456492.1 1265240.6 1177689.3 1554787.4 1757133.4 1288997.1 1564474.7 1098189.4 585359 788669.7 1025670.2 465415.9 991091.5 1050259.8 2382350.5 572866.2 1132755.2 461984 541889.6 599407 372737 686577.6 969391.5 772004.9 645293 901874.1 770201.4 812193.3 642436.8 551333.6 793429.7 599956.4 1164305.6 1205924.7 883649 1103440.3 834876 1095312 936327.6 973039.1 1036767.6 1202937.5 1114428 1238993 1292896.9 676317.7 607179.7 857560 1057978 1136839.3 906648.5 610042.4 685213.3 855294 861950.1 651975.1 650991.2 705975.1 657718 740441.4 788660.2 660799.8 770986.8 845523.3 505378.5 1047892.3 974123.8 818508.2 687718.6 2137880.3 944728.1 680028 876705.3 895611.2 1154970.2 968309.1 949900.3 1046831.1 970763.2 858349.1 1085735.9 1759677.1 858809.3 779084.2 944219.5 720100.9 666130.9 0 1626166.8 1092427.6 2534749.7 1205852.3 1449949.1 1145368.1 870325.2 742034.1 1099810.5 843252.3 1107798.2 862259.7 767150 725765.8 867438.5 835964.5 659987.6 857129.1 819800.6 894748.5 824204.3 770853.7 818919.5 1556581.6 1506949.5 748927.8 846633.6 1801983.7 1625744.2 800254.1 651533.5 1479936.6 676997.7 857060.3 1048629.7 806432.1 1983148.3 703619.7 558737.4 742423.6 1105542.4 1251714.9 563965.3 1031266.5 891750.5 628463 641965.6 1718335.7 2739526.2 758455.8 1242043.5 625176.8 1128812.5 539315.7 580181.5 629417.2 1354174.4 997880 631938.4 772228.5 1567899.4 709180 803467.9 581991.2 1583287.9 905707.1 795298.6 1461018.9 757411.7 698371.4 1180882.8 1648581.7 1153032.8 812498 517296.6 179953.8 1395711.4 821463.7 1030836.6 1434483.9 2246598.6 885206.6 1070137.3 613496.6 992980.4 1119610.3 641448.8 686547.5 1340416.9 1271006.4 651190.8 1219272.7 335583.4 471041.5 563742.6 1067698.2 1006162.2 1592218.2 980032.1 424052.9 1572835.9 1614357.4 779059.2 522348.7 702128.2 1123977.1 1933937.6 1102749.5 847859.7 156.0051_293.3 C01041;C08055 Monodehydroascorbate;Monodehydroascorbate radical;Ascorbate radical;Semidehydroascorbic acid;Aminosalicylate sodium anhydrous;Sodium p-aminosalicylate M-H2O-H;M-H2O-H Multiple NA;NA 156.0051 293.3 4;4 156.0279_24.8 5446413.9 3574818.7 3766028.2 1757073.9 2824100.9 4462256.3 2952995.9 2128698.3 4320731.7 2340322.8 1758981.9 2517495.3 3423293.3 1197441.2 4464955.2 1859122.8 3551999.9 1268730.4 1312211.8 4086890.2 1655342.9 2268529.7 2132762.5 7777853.2 2377642.6 1578228.8 1952223.9 4120362.4 2886644 3966280.3 3912579.2 3069175.6 2072070.2 4284804.1 905552.8 3717442.7 2504354.1 3235012.5 3016379 1647840.4 5295969.4 3399159.7 3871653.2 1794386.3 3271130.3 2706450 1784622.9 1589063.6 2696532.6 1360514 2135249.7 2871504.6 2365265.2 2144441.3 6201596.1 7128867 1915920.2 2174288.1 3486658.5 3304729.7 2418858.8 3365090.2 2290132.4 1274614.4 2061570.1 1739787.7 5585929.2 2176011.1 5025827.4 1607825.1 4150602.3 1656001.6 2871362.6 2699277.3 2007111.2 2050790.2 6278919.8 2270169 3180273.1 1949545.6 3409180.1 2014233.3 1936100.3 2015289.9 3296167.5 4011614.1 1912208.1 4962260.3 3044708.8 3289029.7 1896741.2 2726835.5 2234997.2 2191679.2 3375253.8 2753350.5 1648349.5 1658547.7 1881267.9 2729385.4 3100625.8 1925290 1871151.9 2978390.6 1812132.2 4414782.7 3248620.2 2344993.5 3798596.1 2405271.9 1935386.5 2086269.5 2270820.5 2779188.7 3019293 3969853 2774094.6 3877417.7 4375720.7 2057792.8 2505070.1 3246575.7 2023539.6 2214234.2 2273434.7 2530966.1 1322485.3 2155444.3 7895001.4 2201803.9 2081513.4 7237309.5 2297905.2 1958605.1 2501307.3 4241745.8 4210420.8 1529877.8 2112512 2081939.8 3346608.3 4911864.7 2809382.5 2101510.2 3144903.9 2656402.8 2027418 2627082.5 3480671 2503338.4 2004115.5 2209025.9 2708779.5 4373161.1 1589403.7 3390514.1 2428219 3388638.1 2107097.1 5166978 1265284 3790719 4802701 1963375.1 2676133.5 1726628.3 4792597.8 1668446.8 2174995.6 2112013.3 4804203.2 1199601.4 4608829.5 2352661.5 1996601.4 2726607.5 2331214.9 2314018.1 4900986.7 1982956.4 2157839.2 3749982.6 2446605.3 2103316.8 2549900.3 2076161.1 4341464.6 6010317.2 7427071.2 1819786.4 2820367.1 2243471.4 2808744.3 2796300.9 1916289 2895556 2448559.5 939914.6 2430246.4 3063698.2 1707056.1 1542469.8 1198510.8 2228175 6865304.7 1758598.1 2660611.1 4777986.6 3134077.7 2740700 2894568.8 3683232.4 2347003.9 4365025.6 2558217 2387544.4 3214338.3 2275279.3 3944979.6 6620519.3 2667079.3 2946598 1691955.1 2062527.4 2215700.8 2025947.5 2157846.1 2224629.6 3995123.3 1813220.8 1814594.3 1937596.9 2359613.5 3579281.3 493484.7 2127783.9 6046204.6 3556588 3979398.5 3004576.6 3775981.8 3196476.9 2803289.2 1472366.9 2136384.7 2581459.8 3451741.8 156.0279_24.8 C00147;C00341;C02569;C03059;C03190;C05308;C06056;C18051;C18052;C20664 Adenine;6-Aminopurine;Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;2-Hydroxymethylserine;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;4-Hydroxy-L-threonine;Hydroxythreonine;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M+Na-2H;M-2H;M-2H;M+Na-2H;M-2H;M-2H;M+Na-2H;M-2H;M-2H;M-2H Multiple InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N;InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA;NA;NA 156.0279 24.8 4;4;4;4;4;4;4;4;4;4 156.0667_152.1 355477 0 247705.7 336935.3 159960.4 437185.7 0 231844.5 378510.8 221909.1 0 319354.9 92286.5 221922.1 139603.1 191583.8 289300.6 260290.9 182479.1 0 217273.5 0 279923.1 403160.5 355498.1 250247.7 0 202346 0 165243.5 0 0 0 163831 209288.7 159039.4 303730.4 443216.5 324699.8 271799.8 152881.4 296311.1 385287.8 131757 190651.6 260401.1 323060.4 184763.6 356381.1 158387.1 289782.1 201318.7 172913.1 238439.7 431110.6 251201.1 262578.6 217060.2 259825.6 393134.7 190262.5 349114.2 544627.4 167196 111877.8 286966.3 266125.7 361840.3 316117.5 227025.7 324184.7 152401.5 126865.6 342601.7 232560.9 190844.2 166015 211335.7 295438.8 379189.7 325145.4 123771.7 140052.3 274079.9 175036.8 346613.1 279212.9 101823.1 258243.1 261630.9 332728.3 455152.4 243665.2 295386.3 217374.4 331593.7 356514.9 173058.3 228274.6 176080.6 351811.2 67058.2 192576.9 298447.8 391218.2 207270.3 299510 354307.7 210068.2 122165.4 217356.4 146923 265514.9 235723.8 174898.9 91098.3 399547 329760.4 385243.7 303893.8 166575.5 204024.5 353020.6 224748 226472.7 268717.1 156297.5 377765.7 62875.5 285397.9 399579.3 209497.5 404541 438178.6 211939.1 337724.4 225056.4 245650.3 203205.1 204838.7 306618 313635.3 383959.2 159337.1 233448.2 270070.1 247277.9 297599.2 243394.1 210517 232814.1 271957.1 282768.4 256395 224435.2 350131.3 133081.9 232304.5 432163.4 141656.9 255198.1 210999.8 210002.9 174862.7 284406 336147.5 188813.9 324737.2 129449.6 223188.3 155572.1 287684.8 324049.1 231331.7 302946.2 367575.3 345199.3 400785.3 553638.3 419721.6 358106 113038.5 250194.1 388829.9 96101.6 228001 181119.9 132837.8 310607.4 223658.9 234170.4 221165.3 201372.5 159318.2 362310.2 367220.7 264634.7 260183.7 209409.9 223837.6 185333 207888.8 305332.3 334955.8 240064.6 179845.8 160364.2 225895.9 280960.9 222392.9 298891.4 155173.8 165792.3 268862.9 381094.2 329224.3 167565.2 282351.2 356474.8 152012.2 366174.4 318031.5 142857.4 275328.5 269732.7 281693.4 200714.8 295327.7 252258.5 376711.6 188937.3 229977.9 149486 161525.2 153012.1 495547.1 394058.6 427431.6 322279.7 196187.9 244785.1 212395.5 441345.6 95761.3 322590.4 161077.4 432360.7 156.0667_152.1 C07411;C17361;C17724 Paramethadione;2-Hydroxyethylclavam;Hydroxyethylclavam;Ethadione M-H;M-H;M-H Multiple InChIKey=VQASKUSHBVDKGU-UHFFFAOYSA-N;NA;NA 156.0667 152.1 3;3;3 156.8777_27.4 8589230.6 2141573.3 5620785.8 4760830 8171986.3 8123606.9 8903166.1 8101482.3 8192596.9 7886114.5 8915973.5 8225199.9 9385475.4 8122676.3 8520657.1 8518350.7 7861968.4 7977613 8803045 7956131.3 9001457.5 8296297.9 8572133.3 8569931.6 8301895.9 4469074.4 4019675.5 8006023.6 8484293.3 8830767.2 8154653.9 8144486.5 9394665.1 7385587.5 6968807.3 7404449.5 8497555.7 7988194 8796315.2 8856190.1 8581571.6 7805890.5 8355682 7458244.3 7421231.9 8313185.4 8861374 7400224.9 4846690.3 5514836.1 1735642.1 2857283.2 3748370.1 3963571.1 9227923.7 8466760.7 8330455.2 8602787.4 8148917.6 8236533.4 8763685 9252347.3 9452453.8 8451580.8 8280572.6 8888278.5 8471314.1 8268963.3 8502062.8 8213222.1 8446466 8157891.7 8196722 8778480.2 3864231.6 3677151.2 8125753.1 8512388.2 8423776.1 8643661.7 8703470.2 7843949.2 8573961.3 8056722.7 8050271.4 7491439.9 8597731.8 8261067.2 8233144.6 7543822.5 8354592 8129458.2 7325309.5 8599906.7 8234188.1 8184677.7 7800050.2 5542385.1 4759445.3 2915204.1 2856947.4 4090632.7 5546742.8 8497322.2 8034733.9 7876276.2 8379180.9 7550766.1 7986639.7 9473277.1 8736189.3 8731538.1 9196172.3 7591671.4 8547277.7 7692724.4 8522466.6 8054599.4 8126923.3 8793698.3 8036645.1 9249993.2 8693222.8 6286396.6 8907846.3 8145708.5 8783856.9 8529413.8 8360352.2 6998374.6 7895873.6 8380562.2 8476861.4 8392794 8610457.5 8255446.7 7933412.2 4925917.1 6738577.8 7195495.9 8629830.7 8979905.6 7581097.1 8103256.6 7886183.4 9826588.3 6228568.7 6266694.6 3746139.4 2429481.6 5984092.9 3646918.2 7224046.7 7894568.5 10082835.3 7607316.5 7583997.6 7360526.6 6905789 6942209.4 6974428.2 8696037.6 8537875.9 9111134.6 10164078.5 9177957 7628473 7589857.4 8507232.4 7876670.7 7355923.4 8235467.8 9457866.6 4011446.2 4904568.5 9311245.6 8785428.8 8745759.4 8382081 8940947.6 8775443.9 7733293.1 7845769.9 8245365.7 7315617 8249745.8 8710198.5 7960319.2 9092603.1 7801461.1 7872844.4 8718300.3 7434933.3 7570142.8 9271075.8 8147347 7884613.6 4265017.5 3558691.7 2810039.9 5044338.6 4186997.8 9532627.2 8741110.9 7909545.8 8420473.2 9161978.5 8845703.9 8309483.3 7835269 8777359.4 8128062.9 7612325.6 8405586 8922608.7 8014650.5 7817312.5 8723859.1 8306680.3 7960063.9 9316733.2 8259470.1 4242275.4 5172515 8151569.7 8839834.1 9544336.4 8213411.6 8384992.4 8281726.8 9207392.6 7612517.9 8250567.9 7727578.6 4032152.1 7759486 8204515.9 7719698.4 8580185.5 9649345.6 8776128.9 7730099.7 8617720.5 5618719.4 5308424.8 3534020.5 7761384 156.8777_27.4 - - - - - 156.8777 27.4 4 156.8949_134.2 1842946.3 1049095.1 1345084.5 1265194.8 1559254.7 1418412.2 843687.1 1755497.4 995763.8 1260545.7 1139013.1 786362.2 932956.7 1075311.1 1085515.4 1514947.1 732944.1 1068547.9 865352.3 1481645.6 1256523.7 1379049.9 953462.6 1365903.2 1014616.6 792821.4 873677 997747 1574518.9 1062968.7 942048.7 1284396.7 881617.3 693037.5 621128.7 1310580 947071.3 913204.6 914875.8 882896.4 918265.1 882405.3 1271796.8 1276969.3 955574.4 536785.9 1322167.1 584695.4 897413.7 915456.4 1110320.5 971334.6 1004515.3 1138382.7 1953375.5 825899.5 1123719.3 1495239 1107988.3 990503 1055533.7 1420430.5 1474080.8 1311920.5 1421760.4 871196.1 1406589.7 757627.3 1010519.2 1450572.6 1355818.7 567518.2 1379051.4 595368.4 819746.6 637514.4 1622901.8 1101951.7 737013.3 1446085.6 1001031.8 1424884.8 609413.7 1053048.3 646240.5 1294482.3 1028930.8 1138301 1389423 1002684.3 899468.9 1238249 1305854.1 997721 1301856.8 1265538.6 1272990.5 750855.5 771796.1 898173.8 940354.4 555458.3 684179 1843098.3 1589281.7 1485086.2 1109666.5 1108486.4 1371990.4 1220918.2 1035414.5 1013271.5 1557215.3 959779.8 959586 948338.9 1289076.7 867136.7 1298261.6 966120.1 1018100.8 915832.2 683440.9 718885.5 929568.5 996951.6 682849 1393463.8 1311122.5 844375.5 1282637.4 1316597.9 1360273.5 467912.1 1357533.7 1294418.6 1407446.9 1623061.9 842775.2 894710.3 898592.2 981606 1303386.7 900799.3 1371890.2 1089158.6 857952.2 963581.7 1141800.1 742496 734548.3 743702.4 1333057.4 1395453 1025790.2 893564.6 1270081.6 761843.5 805958.5 963470.3 1326795.6 928167.4 865662.1 1221895.5 1293745 1618788.2 1413794 1315767.7 1328485.8 1264211 1339021.5 845922.4 1282891 247472.8 712919.3 1442907.2 951099.9 1540771.1 967439.6 1464372.2 1453236.4 1317841.5 916099.4 1197833.1 1281564 487914.4 975113.1 1359888.9 941088.3 1312779.5 1282487.5 1316347.6 1184564.5 1308407.9 835717.8 1297907.3 756741.3 870451.7 822497 971876.1 821105.6 864219.7 955551.9 1433924.6 1102396 1503291.8 1485847.4 1440369.2 1099969.1 572358.2 673874.6 1063907.3 963301.5 1002792.6 1343274.7 1401272.1 938468 1348725.3 542571.4 957234.4 1303555.4 990401.7 747723.8 786336.9 1617019.7 1194634 1068994 1461619.3 729626.9 1009305.4 576429.6 1374931.5 1346331.4 1313135.2 1641684.9 887435.8 1314513.1 1278532.4 975387.2 1329401.8 1205935.3 1374735.2 738658.4 777972.9 726675.1 911024.6 1451707.8 156.8949_134.2 - - - - - 156.8949 134.2 4 156.8952_29.3 2631201 6835424 8083607.8 8782722.6 1767573 1726228.4 828641.1 1185374.3 1515041.7 997221.4 1085484.9 1565682.7 1393229.8 1228385.9 890849.2 1232143.5 1480876.3 1233377.1 1009237 1179043.7 1300611.2 1032235.4 1547939.1 1284214.3 1400911.5 9098152.3 11003299.6 920906.7 998788.3 779994.7 1446204.8 664277.9 1489738.5 758694.9 712091.1 1171425.7 1257289.4 1578056.8 1030398.2 903597.6 2665453.7 2678677.7 1941037.6 1490640.4 918479 1415227.4 1406293.9 1210029.7 7112385.4 7213138.1 7404503.8 6692996 8903592.1 8250542.1 1671971.9 850752.2 2391476 1113468.7 1443571 1240359.5 992229.3 731669.9 1578261.6 1020865.9 1633937.9 1661774.6 1562196.4 1346506.5 999671 570946.2 763071.1 1028592.2 1137345.2 815071.5 9398066.7 7827536.5 1234975.3 2741241.6 1037750.6 952571.8 1875171.3 1334695.2 2223981.1 2488400.8 1660857.4 1772129.4 1178526.9 778456 1178871.7 1166159.4 1557677.9 550135.3 1161596.5 707509 1122946.1 1464971.9 1130618.9 9054485.1 8714944 6957018.7 8478029.8 9870484.6 10394346.5 2121359.9 1135956.8 1898773.5 706736.2 2381721.4 2004314.6 2030789.5 617924.8 927181.3 451916.4 2264982 1947652.1 2685938 1172438.8 1464584.4 1353240.5 534415.6 1628568.1 2170116 622317.9 9944837.1 960457.7 1628172.3 1287250.5 1775528.7 1460016.3 1347280.3 1471725.1 1678829.4 1323302.3 450162.9 214129.8 900471.6 1482290.8 1286502.2 1378250.1 1257570.3 671881.6 1439193.8 1591502.4 1108158.3 2428426.5 3003577.5 6398934.3 6701844.5 6481733.4 10391919.9 8661489.5 4639210.1 0 1203236 1622008.4 0 1852576.5 1049311.4 589251.4 1647829.7 1456919.3 496601.4 318383 903130.5 150248.1 3427470.7 2508952.4 4008378.5 4241102.1 3114760.9 1385250.7 4835849 2707540.4 7536264 5469782.2 0 3346534.6 1651919.6 5216997.4 1723804.4 987413.6 2093262.7 401719.5 0 3127167.3 1328520.1 0 1390665.5 16849.1 395446.9 870714.7 4262033.6 852319.1 186037.4 0 2975449.7 4844468.4 3479015.1 6195015.1 8201836.9 9474691.7 7723231.6 1925828.7 981259.4 354377.3 854157 1556866.1 596063.4 1778427.3 411463.3 2518935.3 1504403.4 423568.6 1429200 571143 528647.2 2867687.3 470335.2 928298.9 2932418.8 3043184.5 1783817.2 9201028.3 9151434 612940.7 1333315.3 936900.5 847147 789933.7 2144152.3 2873254 2726079.3 508802.5 1683616.6 1035847.8 1211561.9 593060.1 4023005.2 575346.2 1150947.3 1080401 1292411.8 449524.9 5332958.3 4380702.1 4710356.2 2498221.2 156.8952_29.3 - - - - - 156.8952 29.3 4 156.9158_36.4 56908807.5 3375875.7 3108062.6 3311845.7 49991641.6 37202252.8 46983355 33524887 43979727.4 36419368 46208361.1 31333429.2 36692501.3 37940964.4 48695134.6 36042691.7 38879832.9 42269698.9 44098849.6 57406383.5 43927222.3 42507628.9 39006247.9 37700097.7 50474456.8 3053527.1 3280281.8 43049702.3 63848598.5 51803297.5 44786997.7 43472922.2 33407189.6 32936927.3 27023025.5 34707298.9 26173505.5 38917453.2 27605519.3 33530747.9 27571957.7 28005741.1 37342025.8 43743976.5 36232113.9 49062767.1 47431360.3 30916816.5 4682446.2 3996195.2 1995816.6 1830442.2 1839451.7 1913596.4 38219341.2 44012265.5 32131910.6 35518819.6 47317627.4 52321195.1 43383656.1 59352698.8 48804896.9 38597343 47087281.8 49301456.4 45246433.7 44158295.2 55022390.9 58568938.4 46479010.4 43045248.5 37238714.1 45013858.2 2406967.9 2632758.5 39138382.8 44998292.1 39142268.1 55037517.4 40010846.6 63700132.5 54163765.8 34436758.1 30233956.5 39709391.6 33724307.3 41907724.5 48403232.1 34834581.8 40561044.2 30871242.5 31864620.6 34346794.5 32995347.9 35471438.8 36602788.9 4272272.3 3087795.6 3236282.5 2356845.2 2347277.8 1075088.2 52165426.9 49397644.3 45457202.9 49457732.4 51199887.9 39871725.9 66874645.5 51442967.9 49826527.6 54975101.4 46801763 53196553.6 40322116.3 38639298.8 31400324 39146344.3 36699783.9 33691762 39148622.7 28176309.6 2571512.5 43457044.2 34955250.3 28139829.9 28822868.5 34931618.9 43459575.6 46068107.9 33464194.3 41353840.5 40618415.9 46176943 33559166.5 38647808.5 20167216.3 35977495.6 38636331.9 38305931.1 42765300.8 41762457.8 34865439.9 37086706.5 43183474.4 4332746.1 4853314.5 3735721.9 5265007.1 6159425.6 4045055.1 29621440.2 26971907.3 32194714.1 29312949.6 25720094.1 26686080.7 19925074.5 40338920.8 39356758.6 44804487.3 36907689.6 33406039.4 30584924.9 43525306.1 35218287.8 35890865.5 44359529.4 41898702.4 43797411.5 33435369.7 40448307.4 5659430.7 5607679.4 34088581.6 62416521 67368991 50835108.1 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1515386.7 2008375.3 2291631.9 1987373.6 1539937.4 2039472.3 2170061.8 2221217.6 1096703 1252334.2 1915881.3 1004537.8 2391958.7 1860573.2 2623409.9 2097145.3 3344830 1819598.7 3611602.1 3630881.3 1415587.1 2703369.7 1550113.1 1621403.4 1373043.6 2117239.2 2322280.4 1817040.5 1305183.9 2993308.7 0 1721037.4 1722516.3 2153731.4 1789150.8 3650953.7 840587.9 1748024.7 3155081.2 2525275.8 4355370.2 1268182.4 3265955.8 156.9985_290.3 - - - - - 156.9985 290.3 4 157.0059_295.6 1934055 1193237.7 740575 617897.1 488021.3 625174.1 319798.4 1180433 580404.6 556679.2 587443.9 615378.4 684381.7 588636.7 152195.2 454842.8 982005.5 792047.2 355536.4 813753.1 390665.1 477789.8 537403.7 628728.2 964812.9 984636 564992.4 422448.7 1270108.3 554104.8 356158.6 553928.4 783374.9 734858 579367.2 696129.6 606252.1 583687.6 631902.7 334019 192976.4 1059137.5 1143128.6 887487.6 445562 240275.5 690118.4 856237.8 552216.7 470619 340073.3 937141.7 368020.7 587175.3 1250455.7 975580.2 777323.3 521215.6 373614.4 507433.8 630805.8 533449.8 955983.8 553638.2 1055700.8 875263.7 607478.9 764754.1 372814.4 359611.7 532020.4 769386.9 330446.9 521167.8 1156226.7 767639.7 553173.8 906073.5 191829.7 760990.2 390691.5 426768.3 337041.1 713861 960612.5 477081.7 1150553.2 391953.9 858456 548252.5 361608.6 919907 1014653 402202.2 599176.3 917133.4 473349.8 376366.9 284891.8 896552.2 483873.6 495979 341732.5 583376.5 339530.8 365197.8 460692.3 408728.5 615646.7 754076.6 785474.1 429809.3 408944.5 399840.6 544091 591052.6 719823.8 402257.3 362841.5 1051200 610703.3 430540.3 718907.3 1261040.7 429229.9 784112.4 890018.1 486122.9 451573.3 511806.7 483646.6 367007.3 381424.8 567044 788948.2 1019607.7 514522 1531813 934622.1 535018.5 653828.1 652616.2 556599.2 634449 1250298.7 1125430.4 324804.2 355752.9 1035251.7 476342.6 940697 390161.5 377215.7 797207 727006.2 371207.8 387864.8 401722.7 484433.8 454679.1 396375 366321.8 394867.9 442713.3 389299.8 515212.1 943262.9 444468.5 299854.3 816220.7 968874.1 510803.8 359793 732806 1438999.4 869758.6 531335.9 464497.7 397889.2 1529720.5 511136.6 428669.2 307169.5 865185.8 753992.5 676811.7 1180625.4 679439.6 1461408.9 877519.4 411986.7 761387.7 1195043.2 647479 1294569.7 1109827.1 463411 668704.1 397317.7 475129.9 780399.7 246469.2 1593889.2 515135.5 647537.5 1136153.3 371501.4 620975.8 953603.7 472281.6 443879.9 1249376.7 1074663.7 673619.7 282133.1 505064.8 708855.2 427626.3 1016412.1 574714.7 1374114 475705.9 375916.7 488654.9 1159911 300298.7 1170342.7 596395.9 450261.3 666156.9 895919 711043.4 1017299.5 1094986.8 486872.6 280332.9 441038.2 934875.4 521031.5 247447.7 587951.9 926657.7 995620.1 398297 330986.8 444874.3 403265.4 157.0059_295.6 C03591 5-Chloro-3-methylcatechol M-H Unique NA 157.0059 295.6 3 157.006_169.6 970046.1 275032.6 510360.7 375500.7 469183.7 631734.9 522695.8 335038.2 490280.2 401386.7 1012837.7 373848.4 539691.9 425098.8 492476.9 366123.3 528314.3 508802.6 529153.8 487854.7 362591 505178.5 670991.3 438131 462993.5 405658 337117.4 646829.5 518741.7 624500.7 720938 429575.2 564139 538448.1 0 246861.5 497260.5 576915 394958.9 777086 729596.2 567790.9 617557 645036.1 674310.9 561486.3 603164.2 443443.4 454344.1 501668.3 196230.4 224178.8 605132.5 143245.1 569586.8 700542.7 503252.5 485488.4 385438.2 679436.2 511793.8 514760.4 535076.2 518166.9 744117 749648.8 421784.4 642591.4 807831.5 545923.2 528250.2 929238.5 725107.4 650583.2 259162.2 281945 562171.7 357195.7 572550.5 306619.2 574236.9 539670.5 629295.7 493896.3 553778.3 401713 641244.9 409185.8 467050.1 282520.2 569033.5 493045.9 297892.4 465195.5 700567.1 431728.9 826877.9 161091.8 144639.9 280082.5 386590.5 489108.8 319869.8 388412.4 418377.4 458000 337810.3 628372.8 605891 831107.9 353619.6 740521 672571.5 642807.3 660577.6 597546.7 721837.5 619230.7 754313.3 409472.8 675550 399098.1 392807.4 228148.7 738438.4 826019.8 534617 681687.3 283722.7 243533.6 327615.9 724194.2 382404.1 182053.2 671068.1 376670.3 553240.6 766657.3 684315.6 398366.7 610725.8 824209.4 268213.9 337749.3 664114.4 544044.9 333537.4 151131.7 346240 455875.6 463958.3 534308 372903.2 501353 884554.1 550095.5 914510 611048.9 462293.4 383883.7 709147.5 333392.3 519603.2 316917.6 382450.5 875735.6 402446 384995.3 395950.6 383765.5 802362.3 922009.2 379073.7 217431.8 461786.4 598671.8 460706.7 545611 623779.2 526116.3 686250.9 479597.9 263354.6 899407.1 778780.4 309221.3 246969.2 473686 320926.7 534210.2 346131.2 445443.5 411468.3 601891.8 923136.6 258473.5 307151.1 577339.8 342927.5 385390.1 215575.9 178687.3 630008.4 285433.6 416915.9 524506.5 397527.8 419137.3 303302.2 450848.9 460790.9 548271.4 657151.1 490601.9 660115.1 721255 646929.7 272585.9 290779.3 763919.5 416773.7 1125804.9 518805.5 561741.4 516590.2 450196.7 658639.5 523621 456753.5 627909.8 991467.3 683001.5 717577 399305.5 0 159266.3 723945.1 514881 501041.9 827743.6 457611.7 412686.3 335815.2 598992.2 505435.1 245550.7 634695 157.006_169.6 C03591 5-Chloro-3-methylcatechol M-H Unique NA 157.006 169.6 3 157.0118_23.4 146322499 399159863.6 131082872.5 132469055.1 112072471.9 102838370.3 107097842 132822314 84653116.8 80079566.2 64208365.5 63864456.4 121680456 49807518.6 60995947.5 85062441.4 89330017.6 123653048.7 64750283.8 106945623.7 78118361.8 81517046.3 95147620.8 67752672.7 55338726.7 125384408 125664229.2 48835059.6 101665265.8 77827572.4 84033083.6 143511543.2 54247616 40840282.8 39399563.1 52283107.3 71896842.3 45140065.4 90753227.6 115851685 63303534.8 55074263.5 64500793.2 80829115.4 42190190.3 70778940.5 99546127 101904801.5 127346361.4 120136264.1 380324410.5 445422444.6 148842773.9 137113019.6 72286880.5 73315381.7 75607512.9 86216859 85442152.6 119601837.5 91272464 60969751.3 86148660.7 78579297.4 86968756.7 55554789.9 98546941.1 71768989.4 87485880.5 92464523.4 61574759.1 66679839.2 89088206.5 83643344.2 124263921.8 132702622.3 74057844.1 79161590.9 109245522.5 70038239.4 111258399.8 102259858.6 91599802.6 95325605.7 47902351.3 68685574.3 57354409.9 58560723.1 136398787 40721855.1 93963783.3 133396369.9 95316928.9 59495308.6 72710535.7 75953284.5 67330643.1 106321447 107852923.7 349412217.4 355827866.9 110281194.4 108039573.7 56832029.8 83463502.3 91606178.5 94089931 129988574.8 82500555.6 84454154.2 77715589.7 81253357.8 97022537.7 74077724.7 80914954.7 69948138.3 68377783.7 57836238.8 98710261.7 61490837.7 84968276.8 59282136.8 88196138.1 118792573.4 85124990.7 135104295.9 65659349.6 86316072.8 77237272.1 79127449.4 72455197.4 74139814.6 80713927.1 78407532.1 80563546.1 68575287.1 83444445.8 26399187.8 80042233.3 71383541.7 115043209.4 75153806.3 107026249 78597230.6 136978793.9 164549946.3 145865640.4 157304514.6 437327854.1 357564781.3 116318504.9 73606804.1 158297902.1 50989945.9 60539112 83702706.5 60885644.4 86664278.9 108728271.2 66202863.5 49142220.3 165624985.2 59038777.7 69030928.3 73798948.8 41356478.5 71724918.5 61816256.1 58121338.6 76696078.6 72354829.1 64269848.9 48186690.6 141433104 92988088.3 83650221.7 78433331.7 89843169.8 72708957.3 81609975.1 74300209.7 51946535.2 72505764.9 95690934 116623697.5 102151055.9 57241182.7 159943565.1 76638777.2 93154657.8 130133211.9 95683418.4 159224457.2 145620474.9 69241499.5 54626300.4 140816615.2 92505168.8 397141552.9 381165513.6 108299575 110010849.4 67457930.5 107198968.8 44437968.1 65659281.4 87433444.5 69780898.9 66035247.3 73296058 121085876.8 100604672 46513930.4 112407547.4 69071320.8 68493118.4 82230839.5 74729574.4 45308398 49699206.6 133662917.3 111291694.3 123867885.4 116195136.9 135473681.6 128606871.8 84384321.7 101159374.7 50411478 167882462.5 92458399 151517966.2 43429058.4 46438250.5 8750948.9 72634335.6 71041037.4 101851042.3 84635288.5 60420019.8 59032846.6 75324592.3 136868803.9 101243919 98979495.2 370517142.7 103659776.5 157.0118_23.4 - - - - - 157.0118 23.4 4 157.0142_124.5 238811.3 0 290503.8 199366.8 301009 228944.4 316852.8 286602.6 274177.6 403355.7 353314.7 224035 306767 316639.8 333641 123050.3 101176.8 188771 243030.2 334054.7 230761.4 614503.2 260844.1 483705.9 360237 158847.5 258862.9 337422.4 404785.6 379313.9 447294.4 429863.5 325898.1 358951.1 299149.1 336085.1 239730.2 468556 192686.9 565097.1 283280.2 383893.3 286644.9 286880.6 305183.1 544165.6 518492.8 444160.4 211053.7 229966.8 0 0 0 188178.2 357954.1 410458.7 553702.1 352294.2 435867.6 403222 235039 379143.6 568468.2 454106.3 582178.2 236430.4 502588.2 393566.8 372105.7 366059.9 198020.4 426108.1 146151.8 439210.9 0 292615.5 354739.9 279985.7 444242.2 384465.8 279999.9 140287.4 337787.2 388456.9 487601.2 325832.9 302855.2 189216 193848.1 274297.9 156298.2 367416.2 232025.9 221756.2 294182.1 269645.7 233462.1 291065.6 210970 0 0 239600.5 268667 532238 433380.6 284189.5 282599.2 0 404350.1 378121.9 466789.8 389552.9 503354.1 310830.3 478259.4 237850.3 173539.9 319406.3 452284.3 288732.8 287240.3 498854.3 329855.8 197550.8 338883.8 0 252513.6 277681.5 338124.2 148419.4 307605.8 311591.2 244045.4 329751.6 412334.9 336810.6 172746.2 174491.2 511383.3 158582.3 180566.8 431689.1 0 115147.3 282159.9 162686 0 0 0 0 305012 544373.5 0 383777.1 261100.2 139729.9 250254 267997.2 343044.4 253980.6 265169.6 0 294488.7 525026.7 208382 465347.8 321272.8 347418.9 382942 297567.9 233517.1 381602 417881.4 0 158377.3 409274.4 312718.9 359359.3 321697 384971.3 311814.7 253172.5 98706.3 0 0 0 499288 0 239290.1 288349.5 0 298954.6 0 0 399024.3 478660.5 183289.6 128075.2 0 0 0 216473.5 335008.2 321743.4 322767.7 420054.6 118215.1 393326.5 357074.6 290943.3 0 343000 177941.3 128842.1 319113.6 295654.9 447761 216307.8 431823 298940.1 0 186040.5 0 226501.1 0 196232.3 454767 302066.5 456005.7 250450.1 193033.2 0 314343.1 461822.5 235685.9 0 399847.9 504258.1 212424.3 322013.7 517125.5 397275.2 0 0 0 0 0 157.0142_124.5 C02222;C02501;C03453;C03676;C06035 2-Maleylacetate;4-Oxohex-2-enedioate;Maleylacetate;2-Hydroxymuconate;gamma-Oxalocrotonate;(Z)-5-Oxohex-2-enedioate;4-Oxalocrotonate;3-Hydroxy-ciscis-muconate;4-Methylene-2-oxoglutarate;2-Methylidene-4-oxopentanedioic acid;4-Carboxy-2-oxo-4-pentenoate M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=OARCEFMISOKEKI-UHFFFAOYSA-N 157.0142 124.5 3;3;3;3;3 157.0367_55 1250840.2 0 3604072.7 0 293351.6 1040524 689233.4 803625.3 1740691 1532425.8 696368.1 268200.9 255508.2 29447.6 702707.6 818965.7 351345.4 403097.9 988329.8 2009047.6 845183.7 1244127.8 452745.6 186746.4 119962.4 69417.9 0 1122310.8 1016212.6 643281.9 1170321.3 703096.1 1451237.6 715084.8 55912.9 297850.9 296243 400290.9 1038497.7 771321 261020.4 378689.5 1492037 831843.3 764748 95088.3 465104.8 823855.3 1689822.1 0 182663.2 0 3696461.8 984172 740924.5 460630.2 985993 444627.8 596584.2 401737.5 528800.3 574950.3 332505.8 616900.8 869983.5 316670.1 1021380.6 634306.5 432916.4 802445.7 681286 577620.6 680294.4 592323 4629789 1712938 616131 620211.5 245094.6 728455.7 453263.6 755653.6 425112 673944.3 368687.8 571019.2 854782.5 266661.1 669149.3 252327.7 452984 565923 840043.6 611018 532182.5 456565.9 999933.7 439567.8 188206 516481.5 0 258981.6 1952612.8 688676.1 693985.3 588531.6 601798.9 299522.4 566958.6 762016 797996.1 613403.4 499568 360235.9 885248.7 547478.2 410984.4 517590.6 838984.7 490822.4 753349.5 350169.8 618117.9 241365.1 889056.1 867394.1 835902.3 467689.8 458581.1 417702.1 880688.4 749349.1 510435.7 538763.8 869777.2 572780.1 799501.1 338515.9 380626 402913.8 682278.6 405977.8 475469.7 822013.1 524564 959415.5 2439508.6 5335835.6 0 365422 128965.2 1491678.7 993837 250658.6 258846.5 1072071.7 1252563.7 202293.1 1184959.3 466937.3 1596128.8 1608466.7 793936.3 528875.2 1252073.1 225634.1 524193.1 330845 718701.4 1196675.2 229484.2 550540.8 878810 0 3973888.2 1119783.3 183463.3 1082288.1 212348.9 296509.8 422889.5 155175.6 564641.3 590000.8 384780.1 521921.8 858053.8 448942.5 178701.7 989664.8 229268.1 430538.7 1586355.4 166661.5 1058789.1 48753.4 2977898.7 67407.8 187605.2 270127.3 4596515 102586.5 1909874 997089.3 768096 960358 432630.1 728167.9 1187600.7 888728.2 511787.8 745252.3 769789.7 330853.2 357237.1 738157.7 1172666.4 191706.4 235647.6 526140.1 1293344.4 236410.4 506502.7 17081.2 1381506.6 1038832.5 1350407.3 275343.2 769163.5 310244 370737.9 322142 187301.1 769115.5 240904.7 879071.3 286113.7 375316.1 362298.9 587859.4 368191.1 472467.2 1322966.4 2572133.5 331316.2 248166.2 746785.1 157.0367_55 C01551;C02348;C02350 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin M-H;M-H;M-H Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA 157.0367 55 3;3;3 157.0506_128.2 1185175.5 1064556.7 747891.4 522287.5 900864.7 667721.9 602342.9 816158.5 1189964.8 1003415.1 907125.7 985915.2 527363.8 636166.7 784196.9 654935.5 493927.3 566227.6 862523.4 1066558.8 653136.8 460341.3 674693.6 125477.1 893133.4 906086.2 744966.4 1072896 746126.7 687308.5 660478.8 916143.1 1213906.7 623301.7 818796.2 610825.7 1161039.8 1221707.1 923292.7 419970.6 486280.6 824067 946468.2 885269.5 695693.4 1033472.7 485230.5 611752.9 495143.6 701740.8 662846.8 689700.5 757161.1 811534.1 1066057.3 366046.9 694574.5 895939.8 522891 528883.1 647611.8 1050945.8 454635.8 799403.3 630793.8 902406.2 1162487.4 325573.8 988135.5 694395.8 672927.2 948569.4 1080866.3 711269.5 595648.5 1082997.5 1037325.2 931124.8 444183.1 481192.8 527131.9 931577.6 701168.8 956097.5 975965.2 574923.7 855891.3 831783.5 1323660.1 677229 1149688.6 421913.3 610704.4 603967.2 604535.2 757405.5 956764.6 863763.4 475808.5 996609.6 1112729.9 677810.1 974566 384258.4 551335.6 581558.4 574077.4 632905.1 1064047.8 736603 541566.8 692810.2 744051.7 220524.4 618666.9 818217.2 999082.9 946294.3 1157436 1021717 1100980.2 1222340.1 804240.9 625769.5 706233.6 953553.6 761164.2 823299.5 663745.8 1214073.8 414568 1032463.8 779193.7 893564.5 1076600.7 318984.7 349552 579946 933222.4 1019033.6 932136.1 687770.1 933666.6 775664.4 629037.2 692513.8 678387 451847.4 834658.9 739921.5 1126640.2 603042.7 322135.9 682925.8 530872.6 575029.6 1005027.9 406294.7 664326.4 862092.8 1217983 755455.9 925964.5 439218.6 876009.8 718433.7 1072618.9 733421.2 670270.4 837822 546853.6 876425.1 998710.5 538090.6 915723.6 797396.7 932388.9 962086.7 979074 500463.7 1163620.1 916947.2 965870.8 958743.4 1137950.6 607786.9 1211400.8 654358.8 877798.2 1054184.8 814386.3 314857.3 610121.3 389426.5 556478.3 746194.4 398881 764162.9 538633.2 567365 987803.1 550671.9 623348.4 298120.3 785327.8 994650.2 880228.4 562495.6 1131871.3 882873.6 877862.1 1200380.5 1244793.1 1042761.4 951095.5 835132.1 834434.2 540023.9 767276.1 948785.7 1020328.7 482161.2 893581 335993.1 642372.2 620570.2 1019928.1 430318.3 458749.5 880557.5 1061905.1 614869.4 714808.4 624594 623048.6 861554.6 579557.5 890208.6 1042057.5 1235047.9 669057.8 621479.2 455106.2 907257.7 413615.9 823225.7 600707.6 157.0506_128.2 C02631;C04670;C04815;C05126 2-Isopropylmaleate;beta-Isopropylmaleate;(1S4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate;5-D-(56)-5-C-(Hydroxymethyl)-26-dihydroxycyclohex-2-en-1-one;5D-(56)-5-C-(Hydroxymethyl)-26-dihydroxy-2-cyclohexen-1-one;Dimethyl citraconate;Citraconic acid dimethyl ester;2-Butenedioic acid 2-methyl- dimethyl ester (Z)-;Citraconate de dimethyle;Citraconic acid dimethyl ester;Dimethyl methylmaleate;Methylmaleic acid dimethyl ester M-H;M-H;M-H;M-H Multiple InChIKey=NJMGRJLQRLFQQX-HYXAFXHYSA-N;NA;NA;NA 157.0506 128.2 3;3;3;3 157.0618_36.9 62192.4 3878849.7 3030004.3 3600524.3 224942.8 0 0 235003.4 427454.7 0 91480.4 85493.4 82800.2 77191.3 142775.1 89122.5 82662.4 77768.5 339401.3 0 79467.4 0 112205.3 0 503001 4593981.9 3987559.6 117513.8 0 510224.2 114064.8 0 0 83673.2 0 648812 313943 169453.8 87273.4 100660.5 434797.8 0 115510.3 578606.6 314096.9 74312 463359.5 0 1957157.7 1976136.3 4634952.9 423033.7 2614280.2 2699305 106650.9 78650.9 150716.3 220106 114657.4 0 83755.2 274931.7 69657.9 159393.3 323220.8 328190.6 86877.8 168275.9 99839.7 685230.1 384967.6 0 73725.1 0 3053444.1 3837026.2 158100.1 89915.7 0 0 109172.6 590353.1 0 5001615 82505 133086.9 384854.1 609545 85628.2 401697.9 0 559029.9 113008.5 70783.7 262468.6 91059 130067.3 3376913 3812061.4 4587856.8 4545213.8 3262969.3 3651554.5 0 0 213213.3 0 5725.6 212410.4 246651.6 0 0 0 584498.6 0 0 0 3041959 0 487422.8 0 117356.7 0 1937952.8 177856.6 0 0 153061.1 0 1079160.3 0 0 0 0 179464.1 246903.7 0 0 0 264849.4 466917.9 107049.7 0 187356 0 107816.1 2523832.9 2717222.6 4473582.1 4620746.9 2953267.1 2615857.6 24587.6 454154.5 341034.6 0 0 75048.7 353214.5 428174.2 18686 210121.9 0 16359.5 0 347504.4 0 180255.8 231122.4 186128.7 236341.4 4015.6 19232.2 3759310.3 3314923.9 440918.3 0 39593.7 309056.3 0 0 1265847.7 90524 27675.2 442576.1 70297.1 0 11932.4 1689.6 12955 0 1797394.1 0 290417.9 349461.9 0 2223357.7 1141114.6 5342707.7 4809383.2 3219416.7 3920001.9 0 17930.5 243204.4 0 257670.5 949.4 0 228008.2 29676 279523 1042017 834830.6 0 0 264179.8 0 190571.6 176778.7 0 0 3536935.3 3543016.3 0 330056 369631.9 0 402500.5 0 275049 0 300670.5 0 111080 0 11375.1 0 3438452.1 0 422748.4 222095.8 0 2147074.1 2065808.5 4044293.1 581772 157.0618_36.9 C19719 D-Alanyl-D-serine M-H2O-H Unique NA 157.0618 36.9 2 157.0659_60.7 155480.7 232163.8 318210.9 366584.7 0 0 0 0 0 0 0 0 0 0 0 1220200.5 0 0 0 0 0 0 0 0 0 382287.3 346328.5 0 0 0 0 0 607285.5 0 0 831690.9 0 395595.7 0 0 0 736498 889861.2 0 0 134586.7 0 0 299157.4 347777.7 6389168.7 0 318772.1 401869.2 0 0 0 0 1905230.4 0 1287383.1 2753554.3 0 0 0 0 0 0 0 0 0 0 0 0 384637.9 315348.1 0 0 0 0 0 0 0 0 0 0 2263485.3 0 0 457505.2 0 0 0 0 0 0 0 387096.3 344916.3 208690.2 0 381985.6 319538.3 0 0 812925.8 0 0 0 1954002.5 0 0 2168271 285083.7 0 0 651615.3 0 0 0 0 0 0 346233.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509879.7 460819.6 0 0 182588.4 115241 0 0 47257.9 0 0 0 0 332284.4 0 0 673279.4 0 0 8619872.7 468626.4 0 0 0 203089.4 0 0 154238.2 118490.8 0 0 285309.6 0 0 0 4118307.7 0 0 0 0 0 0 0 0 0 0 0 0 0 919509.6 245934.1 233000.3 119356.4 182556.1 624721.2 697303.2 0 0 0 0 4202075 0 0 560938 0 0 0 0 135932.5 0 0 0 905670.9 1027863 0 0 685071.1 684474.3 0 0 0 123891.5 0 0 0 0 949811.3 0 0 0 0 0 683832.3 0 0 0 0 699588.9 777756.8 0 449871.4 157.0659_60.7 C06359;C08453;C10389;C12299;C14083;C14102;C14111 Ethyl cinnamate;3-Phenylpropenoic acid ethyl;Lachnophyllum ester;2-Decene-46-diynoic acid methyl ester (E)-;Prenylbenzoquinone;Cinnamyl acetate;3-Phenyl-2-propenyl acetate;cis-12-Dihydroxy-12-dihydro-8-methylnaphthalene;cis-12-Dihydroxy-12-dihydro-7-methylnaphthalene;5678-Tetrahydro-2-naphthoic acid M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;InChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N;NA;NA;NA 157.0659 60.7 2;2;2;2;2;2;2 157.087_294.2 1998931.2 904585.3 2018381.4 1706191.4 1092013.1 1249905.9 1210090.7 1172974.4 2656945.2 1638843 4373346.3 1424775.5 1015592.2 1132032.2 1630658.3 2176932.1 1389768.2 1616173.3 2270624.4 2792278.6 1971715 1951348.9 667768 1543728.8 1626870.9 2071357.6 1193192.4 2666122 2521251.4 1817706.1 1778403.3 1982816.1 3190821.2 1168146.2 3069091.1 1943079.2 1382770.5 1097654 1156690.3 2250755.4 1175435.3 3350762.5 2145886.2 2364478 2635001.4 820538.3 1315733.1 850567.2 3061179.3 1929225.4 2460542 1453174.8 1260351.6 2984164.4 1312803.1 1641993.5 2807497 2114331 961496.5 2649329.8 837554.8 976378.7 1353107.9 1360524.1 1641577.1 2610736.5 1485525.1 1469272.2 3255562.6 3193860.5 2035785.9 3008643.3 2376199 1757197.1 2957557.3 2591345 1261107 1502476.1 865452.1 2266883.2 3457144.3 1159614.4 2183339.9 1440347.7 2178796.7 1529732 1912095.9 1396373.1 733683.2 1511475 1100937.9 1447389.1 1401734.3 2317300.7 3500302.2 1262078.6 625279.5 2275170.7 1033466.6 1741471.9 2473168 2471145.6 2665361.7 2530105.8 2357400.9 2249780.7 2632823.9 1252169.7 1995343.6 1367420.6 853981.6 1090370.5 1496580.1 1390848 1175232.3 1396056.8 2124574.5 2567115 1196807.4 1825742.8 1091660.5 1201358.1 1991037.4 1289405.8 1912695.5 1690854.4 1420715.9 2263371.9 2277105.6 1885205.7 1385692.3 1100526.1 1488044.9 2475698.1 2075949.1 1204009 1390946.4 3959639 1404057.3 1627900.5 1339722.2 1561578.6 1193145.8 1423444.7 1939092.4 2445806.3 1564927.6 1272628.5 1512921.2 999403.9 1346108.9 1417605.4 1457301.6 998314.1 3820302.6 1145600.6 2358279.2 2506748.2 1253529.4 2118712.4 1402870.3 1498121.1 1223497.7 2549219.9 1645338.4 2568076.3 3143526 1305141.2 736637.7 1689054.7 965035.5 1682326.2 1890855.2 1821661.6 2805972.3 2009016.8 1453729.4 627693.3 3359617.8 1200895.6 1548104.4 1234715.5 1382703.5 2685264.5 1831897.7 1527769.5 1155720.8 1967145.2 1695685.5 2202300.8 1767223.3 1683367.6 2520192.7 3627287.6 1465855.7 3384582.4 1172072.9 2277886.8 1842937.6 1300315 2005121.2 1968612.2 2557406.8 2052222.7 1754484 2472855.8 1243819.8 1485180.3 1224739.4 1152183 1163517.9 1965750.4 1652694.8 760550.7 1969078 1062053.5 3463865.9 2150215.4 1677295.6 2524083.6 3139156.3 3199769.8 1418946 1978398.2 1948940.3 3303225.5 1950326.9 909267.4 1555630.1 1318752.4 1028393.5 2999258.4 1662718.5 1222006.5 3846467.5 1146374.3 1243895.5 1275499.5 1090111 2691692.1 1558767.3 1600693.5 808879.2 2863241.3 2712652.2 893640.9 1776105.9 157.087_294.2 C02975;C16652;C16655 Ethyl 3-oxohexanoate;Ethyl butyrylacetate;3-Oxovalproic acid;2-n-Propyl-3-oxopentanoic acid;3-Keto-VPA;2-n-Propyl-4-oxopentanoic acid;4-Oxovalproic acid;4-Keto-VPA M-H;M-H;M-H Multiple InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N;InChIKey=PPYHXKUZTSZTQU-UHFFFAOYNA-N;InChIKey=HJRMYVTYHORJKC-UHFFFAOYNA-N 157.087 294.2 3;3;3 157.087_36.8 13876346.7 11007650.8 10344132.3 10016971.3 6787044.4 15441803.8 20415599.3 10178313 19012603.9 38464722.4 11447996.1 13413970.7 8419728.9 9480232.4 11520624.6 9223322 7146755.3 8568501 12472444.9 15117109.9 16228211.9 14996782.2 19252031.7 8194677.6 20510093.5 11070817.2 10090768.9 17676481.2 14277826.4 10578116.8 8535754.5 11770062.1 9148209.7 15428278.1 13112766.6 8991455.6 8082565.7 17452085 13919665.9 10816520.1 14845438 15069727.1 11757779.3 13382434.4 39018258.9 17875153.8 9682453.1 12014065.8 11253225.3 10260520.6 12737553.7 10840670.4 8802887.7 8900961.2 34206725.5 13546079.4 9400308.7 9599434.9 23870891.4 14588873.8 11769015.4 10856380.1 11423331.1 31112971.4 12051089.6 15564340.8 14176321.5 11853086.7 24260286.3 12510705.6 9147075.8 7644639.2 17841205 10744681 9608048.1 9360783.5 6056266.4 18256781.8 10058079 11850729.7 14231478.2 10794276.8 16252899.5 8749686.6 29283716.4 13189558.1 28121740.9 12459458.6 16660013.7 10614154.7 11157261.1 15258763.2 9951554.5 9917676.2 8639026.1 10867240.3 13030133 8715649.3 8426684.3 11108294.8 9777127.5 9071369.2 7909215.4 19847227.8 12988357.9 12463651.6 12450492.1 8954416.5 8734867.3 14404393.8 11059710.4 15898865.4 12085709 13147240.1 7543841.1 22339683.1 13739868 10154484 10422663.2 28968378.8 13624898.2 12403588.6 12310947.2 8949057.3 8715845.7 7418623.5 16444018.3 10427714.4 8564719.4 11258150.2 12094094 24328238.1 15035293.1 20549384 11337284.4 23710903.9 10577241.4 6275838.1 23933235.9 9717767.9 22089392.1 29605264.1 14638235.2 9311308 27062387.1 7924248.4 13449291 13119634.4 12498851.7 10801910.6 10690374.4 9151720.2 8140664.2 3989740.6 23924692.2 9924812.5 7162694.3 13727304.2 13529792.5 9066000 9572230.6 18816190.6 5526827.5 11016215.9 7875408.8 20959076 17229454.1 14836107.4 8078076.2 7209965.4 10335308.2 18207563.2 8636508.3 10128835.8 9381439.9 22052812.9 4954650.8 9397607.7 18079248.3 13468175.8 26359143.5 17917387.5 14587109.8 37785649.7 12657754.2 11367830.1 21638123.7 23837925.2 15708848.4 9882983.1 16275558.6 9759186.9 10858384.2 13357842.6 18469623.5 12979750.2 16391698.8 12925643.5 11641558.9 12173396.1 8978942.9 10285004.5 16087535 29168036.2 17314754.5 18137457 12841053.7 14756380.9 14564398.8 5842908.6 19207645.1 18854146.6 35405002.1 7531960.9 8990758.3 10530109.8 18210286.3 10511700.1 12111995.2 17752657.8 13820939.9 11722543.9 9161580.3 9215978.6 27037566.1 11775341.5 3455281.2 9237143.7 9431611.5 14066201.9 10312012.6 15690837.8 14419445.5 9159892.2 11567369.2 10332671.3 27681001.4 13637371.8 5024550.7 15275584.3 10432618.4 9730944.5 12696116.9 9795711.7 10412529.2 12384949.7 15041623.8 157.087_36.8 C02975;C16652;C16655 Ethyl 3-oxohexanoate;Ethyl butyrylacetate;3-Oxovalproic acid;2-n-Propyl-3-oxopentanoic acid;3-Keto-VPA;2-n-Propyl-4-oxopentanoic acid;4-Oxovalproic acid;4-Keto-VPA M-H;M-H;M-H Multiple InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N;InChIKey=PPYHXKUZTSZTQU-UHFFFAOYNA-N;InChIKey=HJRMYVTYHORJKC-UHFFFAOYNA-N 157.087 36.8 3;3;3 157.1023_72.8 2956630.2 2140238.9 2628390.6 2582439.4 2203934.2 0 0 0 0 0 0 0 0 0 0 0 0 2335367.3 2153188 0 0 0 0 0 0 2534389.2 2688738 2080264.3 0 2762534 0 0 2635483.6 0 0 2468022.4 0 0 0 0 0 0 0 0 0 0 0 0 2387931.1 2422649.9 2386307.3 2715147.4 2145742.2 1730303.4 0 0 0 0 0 0 0 0 0 0 0 0 4448460.1 0 0 2078543.3 0 0 0 0 1792643.5 1899636 0 0 0 0 0 0 1225002.8 0 0 0 0 1128112.4 0 0 0 0 0 0 0 0 0 1590263.3 1690234.6 4955989 2438024.8 2025542.6 2163475.5 0 2176935.4 2009811.1 0 0 0 0 0 0 0 0 2466239.7 1583691.9 0 0 0 0 0 0 0 1923280.1 0 2178872.7 0 0 2125419.1 0 0 0 0 0 0 0 0 0 0 0 0 1724410.3 0 0 0 2360959.8 2200638.9 2204757.4 1901582 5262527.5 1765031.4 2236283.4 0 0 0 0 0 0 0 0 0 1478127.3 0 0 0 0 0 1617140.9 0 0 0 0 0 1631433.6 1544341.1 0 0 0 0 0 0 0 0 0 0 0 4196956.5 0 0 0 1436548.5 0 0 0 4451407 0 2066528.4 1979768.8 0 0 0 0 0 0 0 0 0 0 0 33388085.1 0 0 0 0 3083518.3 0 0 0 0 0 0 0 0 0 0 0 0 3130171.6 0 0 0 0 0 0 0 0 0 0 41008483.7 0 0 0 0 0 0 0 0 157.1023_72.8 - - - - - 157.1023 72.8 4 157.1234_231.1 43389847.7 11834607.7 33437733.7 39974506 18491451.3 29507350.4 29803503.9 12765628.5 5252987.7 20120213.2 6710740.7 16749533.7 4444875.2 14290265.3 24325659 16347542.3 24293522.4 4305351 21267519.2 6709831.1 5081967 26451982.4 21424809.3 15997284.2 5566425.7 6232885.3 6606233.4 16361220.7 4353671.9 7111879 14030069.5 15638989.2 4966414.1 30820174.4 28745916.6 4120143.8 4781013 3905133.6 2023885.4 4425140.9 5293967.7 5834049.1 13770545.4 14184859.3 14258715.1 6286112.1 4500908.5 15119207.5 13940091.4 10884160.6 18439605.6 1207785.3 16180561.2 9404114.9 5631163.9 23270669.3 2539469.2 2836592.1 4576359.7 24053099.1 14702887.8 14867224.7 2902300.6 5370479.8 2721871.2 12421824.2 14168069.1 3985388.1 12521846 5277579 27547264.3 45104242 26139668 34411182.1 25243696.6 23086868.2 15355388.6 14460500.9 4325416.7 17409076.4 9569090.8 21378064.3 16848816.4 14804536.3 2616442.1 15406857.7 3816927.7 2307191.4 16491043.5 13595523 16414083.4 11577177.5 5051199.6 14759468.5 28685269.7 6503442 13394922.1 25979206.9 37848505.7 24519160.2 31537654.3 34016193.7 18280846 36354894.1 25243131.9 21294579.8 13029922 11806211.4 3742727.3 6148033.8 21304061 3410886.2 3250165.8 4007080.5 3202552.1 11616143.7 10705796.2 13294581.4 11984051.1 13666268.2 4861245.2 19532354.3 3266383.8 7938431.5 14547778.4 27487023.5 28886318.5 11021851.9 2383421.7 15292542 22211338.1 10309147 2349551.5 3808505.4 3295797.2 15959602 11154991.5 25722074.4 19637019.7 10572351.4 7548153.7 5801987.6 22203729 12501564.3 1711533.9 18990451.1 14529483.2 12753451.5 11366342.6 5847586.5 3903590.2 6332990.8 15168689.8 36282063.8 29935111.2 5952571.6 17277522 16852394.7 4097138.3 12484024.7 4276211.2 18354908.8 17800893.1 6610407 23446036.3 40543739.1 23160372.1 24183260.2 17110158 18551515.2 2146047.8 14283735.9 7156944.9 7713619.2 3479031.6 16986788.4 25220343.8 18498648.4 15610936 8218650.8 5909586.1 3255979.2 7551116.8 19146080.5 3388057.4 16311033.5 7362438.1 18537007.1 3904973.1 18058338.9 14060222.1 5218669.3 16433991.8 43397413.2 15770208.1 15343878.1 9004174.2 5225414.1 15838808 10050525.7 13074423.3 3567368.3 10884059.8 10943174.1 26772261.6 22003586.6 12820832.9 3276262.2 21961632.9 13091169.5 4981292.3 3572575.6 24124749.3 16818699.2 3913649.8 4325723.2 19095874.1 15351193.2 3054694.2 2578285.4 19675521.4 20290736.9 19978105.8 10692820.7 1929209.5 2339213.1 16884708.8 14350241.6 11094190.3 12559890.9 11360652.7 21442605.1 14055983 7003961.9 41385212.1 3697306.3 2598398.6 17438769.7 6763761.1 6465396.1 25080044.7 16098853.3 4996764.5 40251549.7 33881460.2 32272322.3 25234696.1 157.1234_231.1 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M-H Multiple InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 157.1234 231.1 3 157.1234_94.8 14912680.4 6348171.7 6978353.6 10003771.4 6825872.3 2339221.5 5625833.3 2003068.2 3566967.5 3674880.7 2278429.9 5929489.1 3250664.4 4513338.1 1864611.7 6036194.5 6860552.8 3448603.8 3459995.8 3526158.8 1791505.6 2150430.3 1737989.9 5425480.2 3094210.7 3356083.3 1711876.2 6367641.8 4419176.2 2586058.4 6692476.2 5336924.3 6079529.4 3222374.5 5950849.5 3539894.8 3433302.8 3314560 3185668.1 4873226.4 4683635.7 3170820.7 3690406.1 4635887.2 4241072.3 3933891.3 3599417.2 6406750.4 3558756 3842335 3004156.2 1929468 5349486.2 3866236.6 3452577.6 9660052.9 4036713.2 4337074.6 3708300.3 4164485.2 6725930.6 3982691 2725920.9 4100580.9 3246561.3 4320649.5 2402804.1 6085512.4 4765209.4 4096812.9 4431529.6 12544567.9 2580818.4 12074537.8 1726254.9 1959866.5 2556496 2899301 2406398.6 3937856.5 3653606.6 7327467.4 4977138.7 3255413 4710650 3413874.2 3959329.2 3697321.7 4590527.3 7472216.8 7072370.7 4670377 3346171.8 3734961.4 6309827.9 5372350.7 3762288 1794445.8 2007915.7 2096972.5 995958.3 1189911.7 1556698.4 8799428.7 4522277.6 4547165.6 8412277.5 6202970.1 6169265 5290389.9 7031879.9 5275435.5 3826898 4770604.3 4705659.4 4473166.4 7536507.4 3305620.1 5221067.1 6728903.8 3524494.7 5325119.1 6813883.5 1741784.5 2826435.6 7208610 6849307.6 9895999.7 3587075.3 7913632.3 4046942.7 3597551.5 3864829.9 2575101.3 3612525.9 3579733.3 2603654.8 5061705.4 8509641.8 2008099.2 2695022.9 1627496.2 3351002.6 2094791.6 5159721.6 3575142.1 1652303.8 1697451.4 1112988.1 1094656 1839285.9 3649810.2 6921891 1421134.8 7814176.3 3400053.8 3060283.4 4207894.7 2628400 4171016.4 6159513.5 2711894.1 1929911.3 3746056.7 3002337 5722083 3476357.5 3225356.7 7219856.8 3269340.6 3820314.6 1938509.4 3961553.1 4340142.9 1868217.6 5770034.8 2013396.8 6255870.6 4167128.4 3473899.8 5791060.5 2797601.8 2799503.2 5656028.8 4750565.7 3182456.6 3977083.1 2959435.5 2681501.8 8859338.4 9651159.7 8340867.4 7636056.4 7605538.2 9222437.4 2059424.7 2828673.6 5157854.8 6181723.6 1587639.1 1990981.3 2066169.3 2300870.6 2982346.4 2642220 2567021.3 4226219.9 3657140.4 2262632.6 8699935.2 3733189.7 4640439.7 2613688.6 7362827.3 2180563.9 3196402.4 6540705.3 2922680.8 9098707 2337994.1 2653998.6 8728220.2 4363552.8 2031407.5 3232567.7 4007641.1 3744534 6612098.1 8786043.9 4145929.9 5500690.9 4487775.8 4109548.2 2932704 7500423.6 3341677.5 6018210.2 4027118.8 3505151.2 3588736.6 1914248.8 2796032.8 4945257.3 9391370.8 3824414.2 6694834.9 9540270.6 157.1234_94.8 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M-H Multiple InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 157.1234 94.8 3 157.2025_223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650039.5 0 0 0 0 0 0 0 0 0 0 1949996.2 0 2178982.7 0 1121696.2 0 0 0 0 0 0 0 0 0 0 2365001.2 507582.9 530651 342042.3 0 3286456.9 164275.7 697860.5 2249128.1 346575.7 0 884431.1 0 2026715.9 0 448506 0 0 1916053.1 0 456196.2 248256.1 1573481.4 351849.4 599230.3 0 0 2838813.1 229005.1 26758.9 1606647.8 0 1800212.7 18509.9 128522.2 35148.8 1240786 575055.9 0 0 118476.5 1318598.6 674472.7 873819.7 31762 942440.3 1037270.4 0 0 1883785.6 75589.6 964412.9 2693483 300824.1 396946.1 209419.3 322573 708245.2 461187.6 450335.8 1789229.7 578685.1 363595 413241 244944.9 0 925173.5 468585.2 382049.3 395648.8 395970 0 0 412011 509403.5 280800.5 4394662.5 492194.5 610802.3 418320.2 698194.2 383442.1 629551 0 367994.1 0 294962.2 545180.4 389162.3 0 740732.1 217497 0 0 0 1874160.1 157.2025_223 - - - - - 157.2025 223 4 157.863_27.1 1235807.9 3127784.1 2436285.9 2328064.8 2183862.4 2479594.4 1508420.5 2015342.4 1799095 1744016.9 786186.1 691576.7 2001369.1 1061007.8 1573960.4 526973.4 2040577.2 1998079.8 934482.2 1662659.5 767730.7 2810020.7 742244.8 904909.6 2050247.5 1881786.4 1963575.6 528314.8 1460075.3 938765.9 2006063 1891909.8 1535016.1 526398 1355575.4 0 1540851 1500304.2 1495167.2 1555426 2000299.7 2134338.3 1823009.5 1547178.8 0 1426314 1838987.3 1793013.9 1036801.5 1790560.6 2619779.9 3114689.5 2912850.5 3544610.9 979823 2272656.6 1635432.9 1422101 1694933.3 1354507.3 1239970.3 2312284.1 1618093.2 1824461.7 1302332.4 1022831 1408936.3 1157338.9 967571.3 1537956.1 1227048.5 1324111.2 1785534.9 2001144.4 2610367.7 3180485.7 1327222.4 912960 1306878.2 1484411.8 1462772.9 1398569.7 1458282.6 1344825.6 1117633.6 1211953.5 956244.1 1756518.1 1217768.3 1866192.3 1489908.3 1215356.9 1647588.1 1430701.5 1767194.8 1244119.4 1494547.2 2596108.8 2023072.7 1624332.7 2106745.6 2390619.2 2090268.9 2142291.1 1416109.4 1825399.6 1567250 1576363.6 1265571.9 2376325.7 1127151.7 1612468.7 2561029.7 1933079.4 1318936.2 665404.9 1029547 1655600.8 1343091.2 1098786.9 1315659.8 1201714.2 2120652.9 2361953.9 1966825.1 1895460.4 1099881.8 810234.5 1159060.4 1131730.9 1637243.1 1506793.9 1391468 1474046 2840044.1 1664486.9 1712863.3 802411.5 1930391 1314395.3 1933249.9 1657209.8 1415746.1 1391138.5 2150819.2 2233079.6 3283568.4 1681432.9 1471166.7 2552107.9 2081005.9 0 1443446.9 514583.1 1570108.1 1044252.4 1254506.4 2577521.5 2367473.2 1038175 1668727.1 1513526.9 970846.2 1053953.3 1778144.9 1180974.1 1630224 2157948.5 1413130.8 1894559.8 1567921 2059275.9 1715754.8 1225195.8 836844.5 3457549.9 1773855.6 1260024.3 1454119.7 1374298.4 2268482.9 1151125.6 1002521.9 2017337.5 1553144.6 1483270.2 1856893.8 1790865 2381376 2189892.4 1137412.9 1522454.8 1528616.7 2075395.6 2593743.9 2028822.3 1965959.8 1393256.5 1265496 2319722.3 2045631.9 2552812 1315531.4 1685895.3 1034379.3 1486671.3 1661010.4 1542850.2 1554450.7 1347320.9 1531980 2071376.6 904946.7 1501279.6 1466714.7 2045749.3 1117059.8 1427333.5 915849.9 1199405.8 1795463.8 748113 903384.2 1274872.4 2621857.8 2220163.8 1860251.1 1903626.3 1271972.5 967372.7 2179031.4 1763150.7 1451355 2739509.4 519436.5 1361270.2 2163553.9 1116278.9 1606877.1 1969147.1 1894617.9 1023798 1633131.8 2374503.8 2731663.2 2888148.9 787085.3 157.863_27.1 - - - - - 157.863 27.1 4 157.872_28 10502054.2 2201270.8 1591493.9 2026670.9 5452604.8 7090717.9 4135328.8 3791075.4 3858093.8 5268326.3 2748481 5940672.8 5145515.2 5542826.4 3754120.4 4860170.9 2134566 2809185.1 5728144.8 3933318.4 2593624.1 3944854.9 3344418.1 2657679.3 4646471.6 1619783 2457303 3557387 2606862.9 2935499.9 1849220.4 3030422.5 5398303.2 2629153.3 3133388.7 4893371.2 3607120.7 4829978 3052415.4 4673267.6 1816557.1 4037853.1 2176110.5 3501078.5 4886199.4 4102273 2366791.8 3111911.9 2776720.2 1271520.5 0 0 0 0 3764866.7 3431592.7 3019955.6 3636352.5 3591478.8 3306982 4960312.6 3682852.2 4464368.1 6401485.1 6121916 2674431.8 5065077.9 2109704.4 4156409.5 4182736.3 4398595.4 11685997.9 3815275.9 2567604.3 0 0 3711505.5 3059347.8 3444434.8 2318008.6 5755915.5 2069740.9 3367633.6 2838568.8 2909986.4 3585285.3 2712754.6 3087978 2386928.2 3838744.4 3224249.7 5360183.4 2680163.5 2115909.7 2989336.6 4520818.9 3229596 2573465.3 1240166.7 0 0 0 0 5988826 5678797.3 6396697.2 3727371.9 4552813.7 3269065.3 2225556.4 3903102.1 6452846.4 3953680.3 5466231.4 2211878.1 2531594.1 5497154.4 4473335.6 4660008 2076266.3 4117452.3 3865252.7 5017407.6 4992623.3 3172354 1633656.1 2541305.4 4016102.8 1544884.3 2474899.5 5201666.8 3794285.7 5539251.4 5644114.8 5314677.7 2738631.8 3280480.8 2227004.4 1123855.9 4041625.5 2368749.4 2031932.9 3411126.9 5551675 869971.5 1328468.2 0 0 0 1492089.4 607904.4 2596799.7 1260064.4 3496813.2 1274212.7 3437462.8 5632418.9 6152993.4 4409948.9 5442696.7 4386367.4 3696773 4433582.9 3617869.2 3216572 2505347.7 2800760.8 5387083 2930863.4 4613161.6 2621522.5 7786577.1 2905974.9 1504501.2 1869878.2 2557661.3 4713895.6 4818142.7 4633776.7 2873362.1 4728290.9 4583181.2 5002114.8 1408374.5 3059054.8 6243062.5 5742748.1 6093515.5 2995922.7 2437680.6 3872729 4214075.8 2121214.3 3392132.7 4843927.3 2655440.3 0 1872406.2 4923505.6 0 0 1678633.2 3674291.5 3278741.4 2543516.7 4466105.2 3634963.9 3904964.8 3553229 3541685.6 1400243.1 5982944.4 4904607.2 2543743.2 3829036.1 2604386.5 4937402.2 5726986.4 3655133.6 3153465.8 2431773.5 2338300.5 0 0 2219835.7 2435487.2 3971334.2 1533440.3 6033239 2084665.6 1583883.1 2943087.6 3599655.2 5941782.5 5561703.7 2707317 7217580.9 2815846.6 5082185.8 4542016.3 5951815.9 4444744.3 2445395.3 0 2830750.2 0 3821196.9 157.872_28 - - - - - 157.872 28 4 157.9763_135 2165033.4 707704.8 376929.1 372976.5 647814.3 833203.8 589237.4 577951.5 632432.1 823176.4 645457.8 485569.4 650096 909467 693378.4 638921.8 995720.2 634559.9 818769.8 592648.1 778155.8 882454.9 495549.4 640945.7 730721 357328.1 341519.3 676377.4 704388.1 673250.3 937165.6 726790.6 791994.6 971787.3 908818.6 842876 891941.5 966374.3 652558 300090.2 605106.1 445544.9 532599 379023 612786.9 510145 533475.7 631400.9 266748.3 310754.8 415820.2 773326.3 76925.3 41574.1 628592.6 447768.1 1038970.5 811169.7 933037.1 1001269.6 602398.8 474591.5 956118.5 574476.9 805141.7 747159 617966.6 815041.4 1012392 809264.9 396766.7 880890.2 786342.2 918614.7 245587 261934.6 410595 719836.4 206027.3 708289 872765.9 413720.1 1017999.9 970696.7 882607.9 399148 362751.3 443494.7 293164.5 903078.7 795966.7 814057.5 668627.9 588110 681044.5 695050 626615.7 321470.1 255143.4 442129.5 769297.9 357714 414510.9 724224.3 753915.9 1059023.7 326504.6 1012385.4 944061.3 729609.9 805473.1 393836.2 607579.8 828132.8 794642.1 648267.6 548262.2 477453.6 529380.3 213213.4 835191.7 1114210.1 891596.7 355301.3 474642.8 959496.8 1067502.2 578467.6 280807.9 3260.6 502838.3 641567.3 633256 517271 748719.9 444003.4 510948.4 422562.5 580256.8 807683.2 835072.2 1128619.4 444340.7 615253.4 797569.3 786820.4 292699 375201.2 601286.9 279094.3 182683.7 390709.5 659576.4 729638.4 501665.5 276098.8 611448.2 1046870.2 641239.9 1152756.7 555631.9 587295.5 626038.3 270907 597220.5 409366.1 295723.6 816214.9 1268925.8 157421.2 535256.2 926067.3 609896.4 477096.6 453784.1 1046775.7 744584.8 1067371.7 1054036.8 537137.8 951976.1 263150.6 358272.4 682558.2 967933.1 1005879.8 534562.2 324695.9 906609.8 665761.1 702004.2 418614.7 716158.6 860609.5 685699.4 600182.8 404474 794880.7 632705.1 846018.4 524976 522855.6 592738.2 1139905 1422859.7 660804.9 1004140.5 279487.7 830221.8 729501.1 362742.9 793835.8 409784.8 591191.8 818036.6 626584.7 624210 844107.8 872600.1 447229 615177.7 464329.8 394267.7 219219.5 1123800.7 602032 867969.1 831963.8 408602.7 307458.1 873346.1 673195.2 528394.5 921925.9 86512.1 342977.9 525608.7 515154.6 806482.3 748815.7 927116.2 540849.7 223053.9 376140.1 374587.1 749510 677985.8 157.9763_135 - - - - - 157.9763 135 4 157.9891_169.9 609864.9 505155.9 379982.1 450542.7 527867.2 344273.2 646120.2 386256.6 378920.9 726040 512976.6 491493.5 533208.9 385297.9 588795 516810.7 602336.4 646005 558784.5 568652.5 519818.7 615039.1 564112 405989.4 401981.6 422623.4 484199.1 663654.2 604461.9 594187.4 462042.1 584104.9 519453 508945 525903.4 602683.6 538387.4 373799.6 343037.1 510454.8 452964.7 492118.7 530223.1 482707.2 536395 398393.3 331230.1 458761.9 463406.6 406647.9 370425.9 724609.3 281082.9 444280.9 488836.3 418131.3 458768 514753.8 432749.2 499480 460287.7 309521 550427 522961.8 576132.1 581476.9 540942 459685.4 559872.4 579471.2 383150.6 443948.3 471845 476011.7 360398 241847.2 527294.1 655891.6 469969.1 499870.4 544127.1 619999.8 487117.7 541913.4 571144.4 579997.2 514056.4 473415.8 511099 556631.2 572857.6 582616.3 563960 539875.9 564343.2 468951.8 621572.1 435540.5 267224.1 435763.5 313031.8 298436.8 336053.4 291378.3 319981.9 419321.4 240227.4 340401.1 507667.6 498319.3 493913.3 542664.2 519283.1 553959.5 500397.2 450691.1 448809.5 446585.9 551469 583149.6 570782.4 398381.3 557669.3 459542.3 536274 584914.7 660825.3 581052 574765.5 456061.6 507594.7 547717.2 451638.9 564979.3 589676.2 547573.7 594640.3 724408.7 475973.7 488230.7 565340.7 578263.7 584712.3 589679 583920.5 537741.4 456734.3 532430.8 519104.2 376303.6 373181 546189.6 388774.2 502153 574284.1 559042.1 606000.2 567353.4 387360.5 417033.9 404009.9 245770.7 535752.8 285941.2 554348.3 639190.8 495245.1 579997.3 494623.8 562801.5 581472.6 607949 259679.5 459498 474458 551555.8 409744.7 575791.7 459513.2 561312.2 611357 546548 572884.4 538097.8 573685.4 678118.8 581419.9 567293.1 526513.5 579292.2 603817.8 487281.3 557846.4 627452.4 604238.3 580635.9 344675.3 474176 342887.5 390045.2 448460.6 482941.4 627922.9 710903.9 534210.9 640011.7 626852 441463.7 483018.8 581756.5 311437.5 544664.3 320553.9 419525.2 502437.5 526837.1 435703 337002.1 537742.7 633599.8 566307.6 536611.3 331699.2 465964.2 487502 499307.5 522169.7 520280.5 512937.3 530457.8 574943.9 666006.1 331253.9 559812.6 679524.3 647507.1 432191 392966.4 572232.9 618310.1 455258.4 555499.3 593614.8 384459.4 387351.8 477171.3 513354.5 157.9891_169.9 - - - - - 157.9891 169.9 4 158.0009_59.1 444499.9 0 552962.4 566634.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651991 1054180.1 571667.4 0 0 0 0 0 0 0 0 521817.4 0 0 0 0 465102.4 0 0 0 0 0 0 0 555058.9 547118.6 0 0 50350.1 48750.9 0 0 0 6410159.9 0 0 1117562.7 0 0 0 0 0 0 0 0 0 0 0 0 0 54536.9 47827.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58926 47173.6 0 0 163608.6 146636.6 0 0 0 0 0 0 0 0 0 7932947.6 209461.3 0 0 0 373983.1 0 725267.7 0 0 406922 185381.2 0 178750 0 0 0 0 0 0 0 0 0 0 0 0 19258.4 294503.5 584069.9 0 0 0 121995.2 0 220664.9 210557.2 0 0 0 0 0 0 0 2914956 171142.7 0 0 52713.9 67665.8 0 0 0 0 7547332.2 0 0 0 0 0 0 567311.4 0 0 0 0 0 0 0 0 3288080.5 0 0 0 0 0 0 0 0 0 1255775.6 0 0 0 0 0 0 0 0 540888.9 515647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653168.2 0 0 0 550600.9 531394.4 0 0 0 0 0 0 0 0 608854.7 0 0 0 2219343.7 737911.8 0 0 0 0 0 514098.5 517637 0 545437.5 158.0009_59.1 - - - - - 158.0009 59.1 4 158.0152_24.9 4094034.8 15621836.5 4008744.5 4053281.5 3255344.7 3013627.7 2659947.8 3597399.3 2567721 2092275 2098680.9 1659499.9 3452750.9 4879677.6 4322477.4 2681505.8 3941145 3613985.7 1416383.1 3427894.3 1939316.5 5200017.4 2061447.4 1834796.4 1474524.8 4294343.4 3550777.1 4943806.7 2733450.7 1740766 2244006.3 4349803.3 3034588.7 4709455.6 912579.9 2089467.4 1867039 6097632.4 2655105.5 2851617.7 1336137 2441241.6 2077865.3 2321177.3 4873695.7 3820928.4 2557211.2 2948170.7 3987366 3427166.7 14314905.4 17135916.3 5298316.3 5178773.8 2462783.6 1304726.4 2299913 2773662.1 2494511.5 3956761.1 3751600.8 2251433.8 3078900 2717030.3 2993983.9 3037839.7 3171497.5 2432047.9 3078058.7 3113435.8 1758716.7 2082258.1 2944765.1 2579686.6 4394581.8 4850317.5 2587393.2 2290654.1 3460929.3 2381661.4 3698234.7 4036706 3021762.2 3327404.9 3725126.1 2135278.2 1862421.8 1782681.6 4893939.7 2703835.8 3161950.1 4369941.8 2958414.4 2129389 2271465.3 2669283.2 2485418.9 3457361.3 3799397.8 13755365.8 14358690 3534104.5 3589636.8 2776639.2 2378006.3 2970843.6 2746051.2 3837112.5 2587080.3 2659887.3 4004174.3 2380647.8 2465907 2148717.5 2832501.3 2946096.4 3172587.4 4660746.2 3038210.3 2669047.7 3262702 2373166.9 2972468.9 4133602.5 2289683.3 4261860.4 1890290.8 3003753 1963953.8 2359537.1 1855062.4 4711094.9 2306428 2205332.9 2314506.3 3996349.4 2903607.1 2051293.6 2687108.3 2246614.6 3275299.8 4407935.2 3565946.9 2410256.4 4128874.8 5315343.5 4614251.3 5178538.5 16774965 13809005.3 3332419.1 1835552 3763429.2 4704436.8 1604949.9 3785964 2536980.7 3831686.5 2534960.2 2936135.6 2960879.8 5019365.4 3331193.8 3462900 3570941.7 0 2113099.8 4891468.4 1696409.3 1683805.5 2022459.7 3287390.4 1633126.4 3688640.2 2121251.5 2439685.5 2295801.7 2719672.9 4239597.7 3312964.7 3571473.5 1428604.9 3955778.6 2368937.1 2569079.8 1792666.2 4436409.8 4342852.6 5990392.6 2328458.8 3515439.5 3345561.5 4054120.6 3635432 1605162 2367037.3 3592733.5 2057106.4 15953680.1 15178285.3 3897865 2988929.8 1781867.3 2996372.2 4306114.1 1773836.3 2565131.2 2534593.3 1154891.2 2735898.8 3512102.1 3367680.5 2717215.2 4008558.7 3356212.2 2937656.1 2938769.1 2759316.4 2032002.5 545064.3 3984615.3 3156885.7 4644784.9 3849057.6 4082894.7 3823800.2 2913439.9 2965333.3 5857011.7 5246281.5 3075934.3 4975291.4 3589738.9 2682008.2 440049.2 2102700.3 2274497.4 3112778.8 2826321.3 1607910.3 2447865 2629719.4 4007207.5 2963047.8 3115840 14534582 3273327.5 158.0152_24.9 - - - - - 158.0152 24.9 4 158.0207_64.9 180346.5 0 198155.8 113439 365948.5 254520.2 564430.5 614872.7 239277.5 699138.1 0 890908.6 1114034.3 476902.3 968348.2 509094.3 1359503.7 993761.8 888762.6 554462.1 1242056.3 1070609.3 950853.8 584462.7 559650.2 0 14733 699895.4 591849.8 1308908.6 810677 1091516.9 1058617 1303477.6 363277.8 1065446.8 595910 1055414.3 688467.2 1217242.6 483095.6 1703857.6 1272024.2 402489.1 1320292.7 632106.7 412096.5 1175111 165913.5 121862.1 60468.3 0 0 0 407586.4 391801.1 691516.8 539428.3 792716.8 661695.1 232775.9 1031305.3 610434.4 473942.7 555741.1 467245.6 1060279.5 624698.2 655717.9 696569.5 1173062.1 538420 157897 697596 20165.4 2151212.8 492628.9 744952.8 1732939 409406.3 548580.4 754766 998561.3 493896.6 285363.2 824453.9 1222964.3 1206792.4 926112.7 1436423.4 143346.1 687026.9 840471.4 675468.6 552132 925171 399671.7 281215.4 172023.6 93104.5 195651 327670 239767 839368.8 832248.8 871565.8 935358.3 583964.8 780552.4 949287.3 249672.6 571846 845563.8 1170342.3 535150.1 685708.5 1175554.3 2024847.5 548582.8 200344.1 7369.1 1364982.7 226340.8 152315.7 441715.5 342361.4 1024855.1 265005.2 470808.4 930166.6 826571.7 751479.4 561414.4 609183.2 687809.3 569483.8 1392833.1 136702.3 525457.2 909341.7 592274.9 1301180.3 950511.4 1003449.7 623499.3 539088.9 26770.5 0 0 293565.4 417525.1 483335.6 745706.1 341092.4 378498.9 673068.2 565219.7 883273 1430935.2 665836.6 507394.5 938854.4 1023554.7 657647.6 510347.1 3302522.5 756969.5 814452.1 332522.7 468100.8 739733.8 551333.2 1069129 428746.9 329853.8 958714.3 835470.8 494307.6 714843.7 444114.4 480379.8 909581.2 481057 523660.3 642669.7 687139.8 557558.2 639403.3 650776.3 829982.1 326816.4 829316.6 699861.7 645483.6 545817.7 531466.3 881465.9 445375.4 334401.5 198994.9 136446.3 187616.4 1723083.4 713622.5 644452.2 557373 453281.8 1392327.6 740676.5 390952.6 536315.4 504006.4 302710.3 238281.3 1342438.3 115689 174743.9 1042067.2 1006613.8 700507 1070188.9 762444.9 383422.5 63891.4 627913.9 246343.6 867943.2 773520.2 1078012 420326.4 2004130.9 430663.4 1232803 811666.7 721973.9 872624.8 925774.5 755251.9 342044.8 526180.3 891099.3 1066908.3 1050331.4 275479 323955.1 508980.1 703337.1 158.0207_64.9 - - - - - 158.0207 64.9 4 158.0373_58.9 22513246.1 10664029.5 35536768.9 36644971.4 0 0 5340191.9 0 0 0 0 10478587.7 0 0 0 0 0 0 0 0 0 0 5742424.3 0 0 39591636.9 39385367.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38098951.5 37691639.5 12009215.9 7329786.9 36517708.7 35422042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36199555.6 37097433.1 0 0 0 0 0 0 922882.4 0 0 0 0 1352927.2 0 0 0 0 0 0 0 0 0 35000710.8 34951687.6 7633004.1 4241092.4 29885409.6 28964939.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29563127.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36056539.7 36729197.8 4853472.5 0 3271969.6 812020 0 0 0 0 0 0 0 10789096.8 0 0 0 0 0 261572088 0 0 0 0 0 0 0 2206956.1 840524.3 0 0 7826919.5 0 0 0 196161398.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6640279.9 6317735.8 0 5890372.5 36576435.5 36425848.3 0 0 0 0 0 0 0 0 0 0 0 3573680.9 0 0 0 0 47406477.8 0 0 0 35746510.8 34970958.9 0 0 0 0 0 0 0 0 48465696 0 0 0 0 0 0 0 0 0 0 36544175.9 35492401.9 5838400.9 26197407.1 158.0373_58.9 C12398;C14286;C19191;C19326;C20073 8-O-Methyltetrangulol;Phenolphthalein;33-Bis(4-hydroxyphenyl)phthalide;ortho-Anisidine;o-Anisidine;para-Anisidine;1-Amino-4-methoxybenzene;Xestoquinone;()-Xestoquinone;XQN M-2H;M-2H;M+Cl;M+Cl;M-2H Multiple NA;NA;NA;InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N;NA 158.0373 58.9 4;4;4;4;4 158.0611_214.2 2591992.9 1987164.6 2699233 2274185.6 2938593.6 2538953.2 2273554.5 2798863.5 3570035.4 2613306.9 2940634.5 3052673.9 2578785.8 3318775.1 3755731.2 2641029.2 2614558.6 3307169.6 3291070.1 3352673.3 3725728.5 3754763.8 3244006.2 3221655.6 3486275 3523818.5 4080428.2 4234321.5 3521489.6 4686265.3 3086108 3752154.3 4461762.1 5777654.6 4376573.2 5065248.4 5025941.6 6178168.4 4764904.5 3789308.2 3869262.3 3938883.7 6130653.9 4831120.4 3811366.9 4292831.5 3837823.9 4289995.6 3519814.4 3798924.8 3113662.5 2075909.8 1953351.3 2073658.1 2688141.8 2671774.9 3794226 3224244.1 3601471.9 3357865.7 3657953.3 4961020.1 2683831.1 2938374.2 2729506.6 4234259.6 2547010.7 1994674.1 5966405.4 4874866.2 3642886.6 5093271.3 2451005.2 3869341.3 3472047.5 3379272 3444343.6 2456009.5 6422430.5 6422685 2716050.4 6293601.3 2579858.4 4269897.1 2790063.9 2709450.5 2626717.5 2478799.4 5752709.2 4674161.6 3119657.5 3049207 2989456.4 2727996.4 5240361 3996007.5 4450299 4858807.6 3729090.4 3734888.2 1484376.7 2477091.7 1486880.4 2769450.4 2124172.5 1655944.8 4812173.6 3574826.2 3385564.3 4706647.6 4645367.8 3198640.8 5071552.4 2911186.4 3612369.2 2685728.2 4729487.8 5092215.7 4043694.9 5177387 1441753.9 2332554.1 1753316.2 2904665.3 3767853.1 4687161.9 5228917.9 4771819.4 3383314.8 4136011.1 3347167.8 5152102.2 3980495.3 4537686 4440525.5 4265119.5 4543777.6 4169403.7 5606883.8 3631105.3 4483977.3 4634571.7 2188275.6 1755222 5599187.5 5371916.5 3570112.4 4103190 2287442.7 2801477.2 4308521.5 4363559 4541493.7 3164862.5 2337458 1512410.6 4960557.2 4573057.3 4595375.8 2556898 4753872 3171925.9 4562033.6 4365371.5 4304483 4080204 847273.3 2378163.3 1813467.4 2690930.2 2765243.1 3061714.8 4578052.3 3883692.4 4014080.1 474443.4 4468296.9 2875137.6 4216406 4713120.7 1931602.1 5077639.4 4624380.6 4559406.5 5065019.3 5203138.9 5101599.7 5190387.5 5043267.5 5070757.9 3784670.5 5274336.8 4757046.3 5051977 2986536.8 3710097.9 4320754.5 4077178.5 1430573.5 795951.6 2768403.2 2598342.5 5169667.6 5629132.7 3054072.5 5805771 3922467.5 3272886 5550106.2 5418427 3424940.5 4516531.5 2804957.7 3691604.6 3320360.3 4954063.9 3021126.7 4618546.2 4911787.2 3910804.2 4507014.8 4664892.3 3835414.7 4278897.7 4764757.6 2989378.6 3906631.1 3314354.2 2750582.1 1536976.9 1098271.9 2774058.2 2973609.2 5342098 4534565 5148972.9 2073633.1 3142062 3004453.6 3291722.7 1720045.6 5258567.4 5366991.7 4517933.5 4475861.5 4578599.4 2803240.8 158.0611_214.2 C00637;C06345;C10663;C14789 Indole-3-acetaldehyde;2-(Indol-3-yl)acetaldehyde;Indoleacetaldehyde;3-Methyl-quinolin-2-ol;Echinopsine;N-Hydroxy-1-aminonaphthalene;1-Naphthylhydroxylamine M-H;M-H;M-H;M-H Multiple InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;NA;NA;NA 158.0611 214.2 3;3;3;3 158.0611_295 168953.2 1202102.2 643293.9 1066324.7 182243.9 320999.5 670887.4 1001677.6 1343842.2 693924.3 256051.3 626093.2 788009.4 747860 756737.7 933258.8 1604932.1 1137406.6 968318.7 1635067.9 904815 879050.7 673454.4 779032.8 1144078.2 1095030.9 896688.6 1302672.8 1061513 1657761.6 1667236.9 1081501.5 1188893.2 1388250.2 2483393 915238.6 599502.9 954937.9 630257.2 1001107.7 679616.5 910287.3 1155144.1 990200.3 1282812.5 846490 629941.8 635488.8 1144549.1 515591.3 875824.1 885284.6 924757.5 784692.2 1672878.3 1211195.5 1581749.4 626438.5 210419.8 570177.2 1929476.3 1256753.7 883030.2 518012.1 945088.1 611162.9 581972.8 918361.2 1070264.3 970587 1066241.7 1269827.5 793067.3 1075846.3 1028381.4 1369571.4 899716.7 805541.5 477357.3 1874701 665250.7 525818.8 859750.5 785428.5 558936.6 703892.9 2119193 665704.8 1815474.8 886115.8 656546.7 520041.5 654531.7 787117.1 638350.9 1150728.8 1127269.3 601566.2 1249790 887732.9 630265 946406.5 674712.3 1431650.6 736529.8 645796.7 1077008.6 905933.6 916587.3 544828.8 805866.1 813995.2 751252.1 713645.7 1309498.6 739508.6 1002260.4 728774.6 629979 960197.3 719704.5 645626 749513.5 839377 1309704.2 1314740.9 1211673.3 812582.8 622240.8 699433.6 783650.5 1142930.9 1126923.1 956007.5 782587.3 1449310.3 741450.9 3306860.4 1003643.3 1543597.4 837098.6 1082530.6 764139.9 698783 1275132.2 491589 895717.4 748589.7 763887.9 737716.3 768401.2 989569.7 936120.1 619685.9 1235327.8 634473.5 679574.7 701385.7 516745.5 932091.8 814107.8 760758.4 628143.1 1139129.7 688814.5 1274263.5 802954.9 1763465 725931.2 736371.2 787260.8 628026.2 478588.1 893939.1 428925.8 808689.5 1437848.8 826497 517960.8 533352.5 926693.9 1082924.9 479948.9 1175477.5 1592578.1 1002115.6 1369869 848677.2 468267.1 2160719.8 1165740.9 1062842.7 981492.8 2212136 1575684.7 973542.7 1073743.4 2302600 588502.4 626105.5 664377 904658.5 2672598.8 911518.1 700879.7 1039413.6 977054.8 730413.9 749577.4 981683.4 1011829.8 757586.3 818360 898164.8 998402.8 907688.5 2162765 661179.9 859865.7 543799.8 970011.9 869411.9 726651.1 1346972.7 1461025.5 868362.9 1129529.2 849976.6 1203255.7 1386678 1067723.8 776397.3 680235.7 740443.6 2562743.6 799389.4 697968 560621 787839.9 857195.1 849369.5 501569.5 785236.6 821787.3 1299119.5 945336.4 595135.5 158.0611_295 C00637;C06345;C10663;C14789 Indole-3-acetaldehyde;2-(Indol-3-yl)acetaldehyde;Indoleacetaldehyde;3-Methyl-quinolin-2-ol;Echinopsine;N-Hydroxy-1-aminonaphthalene;1-Naphthylhydroxylamine M-H;M-H;M-H;M-H Multiple InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;NA;NA;NA 158.0611 295 3;3;3;3 158.0823_133.8 733548 122020.3 0 0 237583.4 198501.5 0 454503.3 222639.9 203615.3 222637.2 313989.1 76629.5 248616.4 493644.5 259528.2 565637.7 61010.7 226101.5 228808.8 288168.9 187871.7 282276.6 446032.1 16484.6 434296.9 135953.7 391061.1 236216.8 427541.7 355233.3 189856.1 598558 222538.4 303544.3 369449.5 121777 413478.2 134901.3 116606.7 119882.3 224458.2 122293.3 512699.7 342892.9 378596.8 303672.7 526046.7 284279 0 333930.6 322172.4 97439.4 62276.2 172834.8 537048.7 203847.1 0 589798 658463.6 20084.5 292481.6 306291.7 128114.4 123831.6 351501.3 73955.4 0 39960.3 520486 192785.3 313646.9 281065 378428.5 513062.3 313054 257453.6 190579.8 165276.8 0 313588 341756.2 419604.8 220848.1 270662 241259.8 524546.5 197206 159521.9 389499 234209.4 191160.4 183078.8 220784.9 498039.3 696019.5 177437.3 200606.9 32608.6 421819.1 285041.6 180226.2 308526.4 405984.9 641479.3 99649 330797.6 504291.6 0 81585.5 216696.3 155564.8 7439 480053.4 382800.5 327878.2 374303.2 235343.7 736988.6 42001.6 31164 756253.7 352776.5 124604.4 333968.4 298274.2 224390.4 116964 152231 0 319281.3 61039.4 371632.8 205242.6 341807.9 454536.7 127301.3 101256.9 326365.8 316284.8 385056.5 478936.3 340571.1 100480.3 321907.6 326964.2 0 370020 130117.1 215930.2 250785.9 266015.5 232392.8 166217 264985.2 238580.5 178738.4 196836.4 197060.8 178998.9 208292.1 225835.3 155264.7 221130.9 254788.7 2304745.1 191251.7 206529 207009 230313.7 245687.5 179809.2 220389.8 260651.6 263517.5 249580.3 224825.8 196681.4 215768.8 246216.4 318404.7 191517.2 231102.1 203734.5 193406.1 343566.8 246770.3 220531 307523.3 164584 194756.8 243947.8 236198 216303.2 237728.3 185430.8 266745.4 173659.6 250488.4 462216.5 176868.3 293783.8 367111.1 140513.1 249307 0 0 595087.6 396901.3 234953.4 0 145982.5 450538.7 257906.6 272360.6 124801.9 298018.8 189066.1 78538.8 261234.8 463611.4 288106.4 78402.8 242483.7 377501.6 43374.1 104655.9 434243.7 401437.3 655099.5 275104.8 592310.5 546464.3 380951.1 307179.5 101977.3 434843.1 286095.6 613554 21157.1 339454.8 191263 370379.9 0 296180.5 114488.1 0 158.0823_133.8 C03087;C08269;C10151;C10850 5-Acetamidopentanoate;(-)-Betonicine;Betonicine;3-Hydroxystachydrine;Calystegin A3;Calystegine A3 M-H;M-H;M-H;M-H Multiple InChIKey=TZZSWAXSIGWXOS-UHFFFAOYSA-N;InChIKey=MUNWAHDYFVYIKH-RITPCOANSA-N;NA;NA 158.0823 133.8 3;3;3;3 158.0904_29.1 759850.5 2544237.2 123422 80324.4 156322.7 874937.9 1127025.2 712105.9 1017806.3 2405018.1 613479.1 727005.1 939585.8 1266844.4 962242.5 842673.5 1456068.6 646670.4 917754 899531 1013200.4 1016317.2 1032180.7 1250205.7 1134947 2913922.7 111274.9 972232.2 789161.8 512353.3 1022866.3 684587.3 580729.2 856752.8 680425.1 612507.3 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488812.2 311119.9 583084.5 450907.1 561686.1 357069 287067.3 384058.1 462649.8 497462.6 423520.4 525587.6 337112 552644.8 565633.1 495519.3 356920.7 247760 452001.5 538153 471932.5 673826.2 552748.8 452102.6 744535.6 503452.6 453060.1 488725.6 257702.4 381087.2 381259.9 480508.6 478332.2 434262.1 287640.2 457488.4 614543.1 581262 378904.6 544228.4 440274.8 430086.3 640286.3 600590.3 551423.2 406592.4 491818.2 290857.6 547637 313261.1 376448.9 316419.4 340675 513179.7 389799.1 438064.3 267331.6 569919.7 553265 408258.9 513675.2 204557.8 415923.4 659778.8 408890.6 546370.9 383663.5 317408.6 586018.4 0 291317.2 538197.5 316665 489306.4 328324.6 432745.4 222130.1 647150.6 414887.8 548808.9 637423.4 510545 586697.5 471603.2 200187 321656.8 436042 312949.5 488082.2 472991.1 481005.6 351826.9 327698.5 326916.9 416253.5 546193.8 554354.5 262882.5 534895.6 360634.3 446486.1 427985.8 550287.8 457373.3 551064.9 479748.2 481081.2 556408.9 423026 369797.6 498037.6 543316.1 4099.8 487062.3 354961.3 467248.6 363018.7 504277.4 538945.2 575179.1 353985.5 418239.1 438223.1 372502.3 381150.2 719186.8 459392.4 451821.8 700536.2 621608.9 632951.9 493939.5 513986.3 345581.4 587330.2 332009.4 425734.2 465935.7 591041.9 342895.8 198207.6 432222.1 466703.3 267895.3 582828.9 354298 327248.5 259582.7 0 328608.1 610248.4 520187.8 257469.4 508937.4 272246.6 242703.4 401550.9 466523.5 612749.3 419921.7 460688.1 460510.4 458588.1 720658 466163.4 482015.6 0 445834.1 670630.8 513009.2 393673.3 509626.9 476890.5 586337.1 463772 551724.4 378434.4 660321.3 458759.7 158.9233_70.9 - - - - - 158.9233 70.9 4 158.9621_126.2 542349.4 205659.5 272668.9 161738.6 256592.5 270808.1 451479.7 373111.8 321390.4 427027.6 343100.1 293282.8 374332.3 334647.1 476019.5 325453.6 332669.3 390557.1 408619.3 328812.9 360661.3 219278.8 458443.9 408461.4 249836.5 229758.5 285123.9 275469.6 193152.4 320853.9 591568.7 209323.4 576604.6 301870.9 390639.5 420111.9 239737.2 357522.1 278766.8 312730.3 188488.1 339303.1 376040.4 168306.3 357518.9 449119.1 176516.2 335258 288407.4 249388.7 197242.5 218689.4 176895.6 288900.8 327602.1 578978.8 371789.6 280197.2 419596.7 510216 296656.2 378662.1 421729.5 260486 279923.4 487089 455088.6 335465.6 281837.3 346184.4 283365.6 277428.2 469946.7 503040.8 174577.2 224134.4 209634.8 320283.7 359173.5 335439.2 184214.3 388801.2 286986.5 302148.6 409234 108120 324224.6 384377.1 475561.3 258321.5 366465.2 336871.4 400149.3 454371.1 258807.9 278683.7 492935.9 219207.8 236096 208385.1 188963.5 229029.5 246732.2 502772.6 525035.1 389268.6 313541.7 196622.9 388974.3 376844.5 228234.2 206229.6 383205.7 457961.4 289992.9 254387.4 547655.9 184805.4 366546.8 480626 327444.6 285867.7 379918.4 182928.1 396780.7 280793.9 227812.1 304094.7 371257.4 318031.2 421775.8 327601.1 340597.1 266382.6 434592.8 393364.5 387664.4 267541.4 292994.7 411679.2 508065.1 270944.1 529859.1 206227.8 407562.4 406716 201980.4 240332.2 277947.2 251173.1 289491 210807.2 342492.4 363175.1 395618.9 289292.2 436182 287538.4 245955.6 321999.2 323779.6 280889.2 352298.4 311545.3 510122.9 302588.1 260318.4 393736.2 450079.3 402176.9 410649.8 476171.6 394666.4 310249.9 193342.7 437994.2 250381.3 565677 413691 358066 589729.7 232065 368322.4 175633.5 198569.8 297844.1 268557.8 348510.9 471061.1 250527 374369.5 292843.2 76249.5 380748.5 198014.8 379690.7 286613.4 279876.5 197273.7 226809 215405.7 296474.2 407618.2 426179.5 493929.5 542883.7 442488.7 341897 474456.1 218152.4 194219.2 333780.7 308651.9 349736.4 235447 311677.2 0 406834.4 276116.7 378858.3 314796.9 450271.6 179623.7 144029.5 496706.5 443919.6 360710.5 357124.5 429534.9 465773.3 398835.8 132704.1 334855.9 366322 315610.8 254034.4 334283.5 324837.2 387993.3 203098.3 352938.4 431364.9 268104.9 247209.2 157258.5 196294.6 239343.5 158.9621_126.2 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate M+Cl Unique NA 158.9621 126.2 4 158.9786_29.3 6113509.2 13914433.4 11891000.3 12088606.9 5748720.9 5435031.7 3017346.5 3307742.2 3431257 3552428.7 2724624.3 4198967.7 2561121.1 5965465.9 2738357.3 3594038.5 4952038.7 5432434.6 3586627.6 3737396.1 3359672.3 4053839.4 5772770.8 4372417 2960453.5 12947989.1 12905661.1 4267968.3 5661481.9 3680636.5 3133872.3 5497163.8 3629189.4 3909913 3728189.5 4246567.2 3812795.4 4340696 4361358.4 2921191.7 2313217.2 3493470.4 3458292 4826352.3 3748786.1 5268243.4 7864569.9 5888737 10007749.3 9831896.4 16167532.9 16702324.4 14206571.7 12406500.7 3493945.4 3334372.9 5576046.3 5434058.5 3530019.1 6305056.1 6841232.2 3541688 4171573.1 4247967.2 6920092.8 4180775.6 4172409.2 5602533.1 4558734.2 4456218.2 3869833.6 3011059.4 3220388.6 3351211.7 12011126.9 13233698.6 4535961.7 6384281.4 4107837.5 3762015.1 3860400.1 5419136 5242229.2 5346354.8 4142610.2 3681274.2 3062053.2 3278684.7 3062982.1 2431274.3 3258762.6 2696398.9 5194244.2 2784045.7 5336781.6 3856764.7 3477095 8874811.2 11786009.7 11397652.4 16666776 15429945.5 13584842.9 5365304.8 6177331.2 4153793.8 4705850.8 2727606.2 7561039 4165742.1 5123269 5076108.1 4513691 3688652.6 7179220.9 4896505.1 4200257.3 5076455.3 3179824.7 3432497.7 5282405 5479614.4 3814208.7 12190197.4 4779761.5 3364895.4 4062647.3 4513759.3 3301378.1 4976694.7 1630087.2 2911592.1 2649501.2 3962855.2 9011361.6 3501559.5 3005125.1 3014843.4 4635830.3 4483075.4 3384184.7 4051211 4351020.8 2990803.9 3062703.2 4846618.6 7531946.6 8043790.4 11310109.6 12858369 7672491.5 3357294.5 6838999.8 6332223.8 3369322.7 11106148.1 3993814 3255481.2 4959929.4 4164130.7 2723571.7 2690361.4 3248153.9 8974139.4 2067964.8 4995260.2 3587865.3 3331970.1 4752117.6 15933329.3 12429426.3 4137135.3 9229871 10870392.6 4736212.4 2452646.7 3540330.6 6113356.7 3182148.1 4267550.2 4504110.2 3191629.3 4779756.7 2795283.6 5486559.7 3668479.2 2962047.2 3868444.1 6104027.9 3411933.7 6528257.1 4613524.4 3340914.8 5032192.4 2610687 4333334.5 3822976.2 4175705.1 12636107.2 14860014.2 11089925.5 10644630.3 5657405.6 3178353.5 4849922.8 3541855.9 2578048.6 5094682.5 4900858.1 3938680 4942067.5 3911495.5 4426500.2 3562396.5 5352682.9 3728683.8 7683430.6 3317637.3 2927904.5 3357108.8 8723182.7 3708810.2 13147555.3 11949330.7 3981876.7 4305048.8 3034491.3 2660951.7 2638947.7 4453734.2 3699997.8 5437885.4 4547368 3611796.1 3856450 2073571.7 4031166.2 4297801.3 4454814.6 1652656.2 2336263.8 6327467.2 11709677.2 7033731 6915072.5 10691539.9 3593017.6 158.9786_29.3 C18300;C19165 24-Dichlorotoluene;Benzal chloride M-H;M-H Multiple NA;NA 158.9786 29.3 3;3 159.0251_23.3 5423482.4 4356926.1 2021607.7 1644413.2 3476781.2 2275472.5 1831385.9 2670210.3 5673392.9 5068122.6 4094445.8 1413341.6 2327922.8 6335511.8 7779749.2 8561904.8 5671208.6 1657951.2 3246381.2 6315941.7 2975405.9 6423907.4 1678003.3 1892880.3 2172856.6 1949062.2 1539329.8 3755983.6 2834544.9 2188938.4 3906733.3 2267980 6149160.3 3041028.2 3469556 5989459.1 1618216.8 6316148.2 10994525.8 2275107.6 2511338.6 5545927.9 1940304.3 4006106.4 4088324.7 4271324 5063043.2 4754364.7 1710801.4 2281827.5 3432803 3779828.5 3049813 3284626.4 4309651.8 5935651.2 2675396.3 2889893.5 6202113.1 4357559.9 4648239.6 6370479.8 7237584.7 5273112.1 4646531.5 6956703.9 4270950.3 4416322.6 5219911.2 6346619.4 3063879.7 2928675.4 2520022.7 4225835 2551268.7 2699621.6 3147534 6105999.6 3213122.9 5222983.3 3024848.5 7261822.2 7239785.1 2549577.9 3840265.8 3080438.9 1409456.6 3006070.4 2756924.3 2473367.5 5285941.4 1494874.1 1034991.9 2696030.1 2036203.2 3498062.7 2917602.8 607731.7 0 843366.5 1626776.9 1892646.8 1811307.1 1974801.4 3903718.2 3769756.3 3170380.6 2453781.3 3407384.4 4445527.2 3898350 5272689.2 3366166.2 3429060 3988232.9 2663918.7 2326479.1 2826963.9 2886646.5 2177663.4 2785367 2525725.1 2403577.5 1600597.9 2190536 9887045.7 5152294.7 3288105.9 2479263.6 3095992.8 2514871.4 12998036.8 4243170 5870179.8 3126714.5 2252282.2 2417692.3 0 6371349.1 6367168.6 3379794.4 4386949.7 4239596.2 3269319.6 3251431.7 3808351.4 5153443.1 5008279.9 4961633.9 2551775.4 2693533.4 4256504.3 1808476.4 1540547.4 6174562.1 991757.5 2522166.9 10624327.9 2804749.2 2883494.3 2648699.3 5823671.4 7269907.7 9017418.7 9874522 4050472 3438576.7 2355416.4 5386378.2 3374998.4 4122534.2 2407664.2 2699085.9 3950256 2112051.6 3053625.2 3431185.2 2906207.7 5245473.5 2975670.3 3081629.5 2777052.7 3524407.6 7623078.1 2909760.2 2138159.7 3502850 2243741.3 3710231.8 3029729.6 2756470.6 2991252.8 3112716.1 2466694.4 2520191.3 2237974.4 4197269.1 3475679.3 3578342.4 2298746.1 1618089.9 1715578.4 2630732.8 4208820 4437841.5 3669371.5 3564316.1 4708876.9 4122310.9 3591067.4 4525923 3825915.4 2477791.6 4727101.3 3759676.2 3825596.9 2785810.5 5678881.6 2550032.2 3768317.1 3259602.1 3404191.7 2809343 2626530.5 4160931 2572824.4 4022333.8 2637219.2 3696007.8 3162270.7 2580259 6499422.3 6903209.9 10289189.8 3185419.8 2263556.6 7149777.4 8242570.9 2708652.4 3207673.3 3294666.4 7537617.4 2902130.7 669729.1 1409226.2 1221377.2 2455904.1 159.0251_23.3 - - - - - 159.0251 23.3 4 159.0299_180.6 1067553.8 1149791.9 909336.9 961039.6 881634.9 931099.1 1008402.5 1043746.1 1206877.7 769862.3 826915.5 1333449.9 1285339.7 937826 1259431.9 688704.8 1119918.6 1008525.3 924926.3 1408246.3 1413384.8 760962.6 1018101.5 1605270.4 948305.4 1637043.8 1518961.8 1436040.3 1017800.7 1561882.2 1269819.4 1285435.3 1210835.8 1679904.9 1795860.8 1564019.4 1654305 1368695.5 1236681.7 1814088.3 1781521.5 1244953.3 1658641.3 1916614 1713430.7 1599556.7 1708455.6 1448750.4 1730485 1884929 1269989.9 835837.5 984761.9 1367486.7 1376463.5 1317538.1 1541273.8 1530119.3 2021848.3 2068224 1246212.9 1902623.6 1488425.4 1186637.5 500881.6 1290820.3 904909.1 598210.9 1783072.9 1241680.9 1362013.7 967218.4 1530191.5 1314760.1 1132880.2 1215089.3 1184219.5 979090.2 1027465.5 1583228.7 1098716.3 1798156.1 1609513.1 1940726.7 962480.3 1480415 1611400.7 1173341.4 1772410.7 1867990.8 1448291.8 1016917.8 1066794.5 1257328 1568890.8 1292064.4 1047261.6 1411658.4 1416604.8 1269304 1105243.3 945822.8 1343248.4 1626194 1253101 903495.4 1202379.9 1750772.6 1243897.4 1574524.1 1756472.8 713495.8 1193111.8 1409045.5 1573967.7 1450770.9 1526788.1 1651140.2 1598121.9 1820127.9 1420378.7 1143878.4 1550290.7 1389291.1 1155082.5 1559442.8 1154678.1 988536.8 1447406.9 993400.8 990048.9 1184873.6 1494788.5 426437.8 1521302.6 1041711.1 1384151.5 1879155.5 1557564.8 1179410.1 999964 1487026.6 1225178.2 1310281.6 1346445.2 1050878.6 1725332.5 916546.4 1307618 1508779.6 1709545.4 1330333.7 2028185.3 1378487.6 1235121 1978104.4 712933.2 1702372 1602690.4 854105.8 1860264.1 1853778.6 1592890.3 1281990.8 607801.2 883592.8 1827323 1252658.5 1648229.2 1222568.7 1445317.7 1356533.7 1369943 869638.2 826939.9 948557 1682639.7 710528.6 1148046.2 1390489.9 1449377.9 1249102.6 1132967.8 977343.6 1527613.1 853557.8 1341525.3 1320103.2 1654685.5 1670836.5 1317951.2 1558590.2 1502853.8 1444578.9 1130974.8 1041970.8 1495506.3 1073341.1 1246877.3 1078583.4 1403940 1346141.5 1764274.8 1586403.6 1314228 1689692.3 1812320.4 878070.3 640853.3 1792239.6 1470180.8 1504296.5 883484.8 1122379.2 1273762.6 1275260.6 869890.9 1138418.3 770853.4 1640485.5 721048.4 1419304.8 1376317.7 1169896.3 1735252.9 1749796.1 1713206.4 1737905.7 2058243.9 1039331.7 1235728 1402898.8 1472621.3 1598929.2 1781584.2 1619140.3 907522.9 1364683.8 1263874.6 1559740.9 1026818.5 1593196.8 1394734.5 800348.2 1189118.3 1137067.7 925546.6 159.0299_180.6 C00322;C00846;C04287;C06891;C16159;C20781 2-Oxoadipate;2-Oxoadipic acid;3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3D-354-Trihydroxycyclohexane-12-dione;D-23-Diketo-4-deoxy-epi-inositol;(3R4S5R)-345-Trihydroxy-12-cyclohexanedione;354-Trihydroxycyclohexa-12-dione;D-23-Diketo 4-deoxy-epi-inositol;DKDI;2-Formylglutarate;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA 159.0299 180.6 3;3;3;3;3;3 159.0299_296.1 269826.8 401070.5 767913.8 588297.9 1034225 772461.4 458437.9 400956.2 362467.7 738797.5 1019378.5 675855.8 981647.4 654338.9 348177.9 473405.2 716422.7 795455.4 645978.4 850357.5 589658.1 972679 362076.8 971214 953084.4 1734426.9 631739.6 648551.5 594069.4 1084559.2 1683090.2 358926.1 523942.6 1026983.6 288234.7 549450.3 1018661.3 567401 718743 641189.7 451703.3 728363.8 1396236.2 1544547.6 1244031.7 428582.5 495534 639515.8 471686.6 249427.9 273503.6 631121.5 932298.2 1017720.9 684213.8 1528317.2 449005.1 552378.1 1081411.3 711340.9 477972.3 329588.2 1238952.7 646917.7 758387.1 493243.5 890596.2 681401.7 654274 461738.9 589470.6 731725.5 700769.5 416716.8 545873.9 681711 799571.4 728482.6 456481.9 541361.8 1529495.5 2100171.1 475601.5 514379.3 609392.9 769816.9 462858.8 524785 456151.1 807606.9 484595.8 427309.7 458664.4 554200.8 306672.9 1034068.4 574853.2 690492.8 670434.3 813815.4 510879.8 567839.7 469004.1 548183.5 1178659.1 475021.7 424268.3 867376.2 803842.2 1591081.3 470754.1 1459593.6 1378718.1 778953.8 882045.9 815946.1 354034.7 401284.1 692376.4 487972.2 428402.5 1307438.5 363092.6 330615.7 1231539.9 1411071.9 1172705.8 535561.4 1413614.2 1069895.2 424305.5 516585.5 430401.1 432139.1 340187.9 629160.9 432842.8 271859.3 460554.5 679869.9 514432.3 709937.1 490984.5 306727.4 872512 902213.2 466368.5 933905.5 594537.8 988604.9 298562.2 400788.9 331046.1 233104.8 527920.1 418000.6 362764.9 317584.6 193869.6 297668.1 464099.6 639627.1 465537.6 543351.4 736553.5 235562.9 844859.8 726040.6 1526674.8 633087.5 1039894.1 1059734.5 734738.3 646044.8 264785.1 1293751 810936.7 324760 874700.3 596842.5 1404492.5 1038415.8 1056940.3 568361.2 757314.9 506719.2 1688414.3 947162.1 895297.9 984470.5 599144.5 1297454.5 1348126.9 1044806.7 398194.4 690401.1 1045205.1 673041.1 732154.2 460624.4 855993.1 596543.8 457371.9 898506.7 527637.5 631130.5 878512.6 503921.2 910763.6 983153.5 878816.2 798807.7 2252231.8 779921.1 866652.4 545845.4 666049 870818.5 923215.2 1152006.2 221531.3 519627.5 1041931.2 1671489.1 590692.9 688102.1 412318.5 1040470.8 1186369.5 1015959.6 622377.7 550090.4 443125.4 470200 373370 1121708.2 514299.7 207468.9 446522.2 407004.9 638413.1 819472.5 574172 576214.9 444118.9 582150 370861.9 159.0299_296.1 C00322;C00846;C04287;C06891;C16159;C20781 2-Oxoadipate;2-Oxoadipic acid;3-Oxoadipate;3-Oxoadipic acid;3-Keto-adipate;3D-354-Trihydroxycyclohexane-12-dione;D-23-Diketo-4-deoxy-epi-inositol;(3R4S5R)-345-Trihydroxy-12-cyclohexanedione;354-Trihydroxycyclohexa-12-dione;D-23-Diketo 4-deoxy-epi-inositol;DKDI;2-Formylglutarate;24-Diketo-3-deoxy-L-fuconate;24-Diketo-3-deoxy-L-rhamnonate;24-Didehydro-3-deoxy-L-rhamnonate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA 159.0299 296.1 3;3;3;3;3;3 159.0407_59 2680669.4 732959.2 4455225.2 4533525.9 131501.8 144274.8 0 0 0 0 0 0 196799.5 142413.3 0 288845.9 226666.9 60850.6 0 1643726.1 254459.8 0 110959.8 115020.4 171686.4 4940078.9 4853365.5 0 158773.2 0 81074.2 0 0 0 342876 0 0 0 0 375276.5 0 0 294383.7 0 666789.9 71337.9 136820 329985.3 4710252.4 4723420.7 912944.6 1122049.4 5357681.4 5196136.4 0 0 54263.9 0 0 0 0 0 0 0 0 0 881012.1 1318831.5 159529.9 225781.7 575574.2 74736 24346 0 5336999.1 5528239.3 1314459.3 359366.9 0 738671.4 0 142693.7 607101.3 0 0 382064.4 0 59132.6 501549.5 0 0 0 0 620970 0 0 0 5191948.9 4954137.9 762579.2 697372 4582006.4 4411987.5 24991.8 0 0 0 0 0 0 995472.2 0 0 0 0 0 0 180499.4 0 144451.5 0 0 623649.5 4571216.4 0 0 3102.6 518850.3 0 0 0 0 0 759097.8 0 74059.7 0 219374.3 0 0 23024.6 0 0 0 0 795173.6 5532939.5 5481110 796054.2 0 691132.6 471188.2 0 0 0 0 0 0 0 1390678.2 0 0 0 0 0 24827525.5 0 0 0 0 0 0 0 603024.7 485151.9 0 0 1107099 0 0 0 18656664.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015907.9 519882.5 0 0 3739346.8 3653612.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4909640 0 0 0 3648235.4 3628368.9 0 0 0 0 0 0 0 0 5281814.2 0 0 0 0 0 0 0 0 0 0 3746940 3625321.6 56033.6 2556868.9 159.0407_59 C03409;C08298;C19483;C20232 N-Formimino-L-aspartate;N-Formimidoyl-L-aspartate;Tricholomic acid;alpha-Amino-3-oxo-5-isoxazolidineacetic acid;N-Nitrosohydroxyproline;4-Hydroxy-1-nitroso-L-proline;(Z)-2-Methylureidoacrylate peracid M-H;M-H;M-H;M-H Multiple NA;InChIKey=NTHMUJMQOXQYBR-UHFFFAOYSA-N;NA;NA 159.0407 59 3;3;3;3 159.0663_167.7 580464 1338669.3 744847.8 1059169.9 908615.9 1015660.4 518149.8 759000.8 637418.5 358676.7 769503.5 645314.9 572150.4 646696.2 542590.6 894281.9 681846.1 774764.9 334944 1471635.1 815488.3 1051475.8 457814.4 995991.1 1180108 970323 1008087.3 336885.2 766906.5 1034514.5 1123744.3 685566.5 1116731.9 483423.4 724710.9 1201341.5 1230388.1 447869.3 165127.5 416167.2 712860.3 941508.7 716758.2 1132231.1 561884 426599.5 483336.7 464986.5 793976 580340.2 1055176.1 1009221.1 476633.3 1111614.5 804919.3 512987.1 682418.6 825442.2 609626.8 785234.4 727947.8 884062.5 769015.9 447492.1 942967.5 853712.2 1085790.1 1035584.9 234230.6 971947 1033611.3 833598 155776.5 514544.3 1066739.4 1049742.2 186389.9 541421.2 213428.1 672179.6 1125648.8 894100.4 872734.4 976537.5 1091004.9 918364.2 558780.4 857338 1143415.8 1401080.8 435867.2 841569.1 745545.6 1144864.7 348049.1 477428.5 430710.1 1046909.1 750514.1 800949.7 485856 715179.8 753755.4 1058267.5 296371.1 760002.1 812317.8 680538.8 871173.4 849970.6 1209918.2 691846.8 563426.5 796033.9 254084.1 949826.1 1039031.8 985221.8 624523.6 761368.2 641513.7 1044315.2 871913.9 1078366.2 588644.9 834561.5 780991.2 1046127.4 567494.2 397554.4 680953.8 631311.5 629169.4 329533.7 560425.1 385675.9 941345.2 1680157.4 1021935.1 726198.6 445129.9 454104.3 725818.8 937997.3 939788.4 713731.4 900708.9 419256.4 1064211.1 821058.5 554987.3 679112.5 1088118.4 1170050.2 1117589.9 1030127.1 469348.7 679755.1 449889.9 676513 663411.2 739898.6 191895.1 506079.6 720530.4 1173786 711457 252445.2 1023930 557341.8 1092561.2 559975.8 510185.9 975488 365604.9 1040459.5 915963.9 1032757.5 673497 197954.8 505476.2 1179208.9 238509.8 754303.9 1046602.3 632103.2 670201.6 893320.3 1224579.8 1023268.9 868604.3 871776.2 914862.4 485633.7 738529.5 1184800.6 1047217.3 1464777.5 627761.9 335282.7 603234.1 414080 986302.1 591488.6 718568.7 328983.4 851495.9 500009.2 201681.2 1239922.8 1063519 693960.7 1124954.3 412217.7 890541.7 466442.7 774605.2 1179177 1153001.1 788011.1 1045974.8 751359.2 630077.6 588548.6 1005861.6 620887.9 336608.4 812832.8 1035733.2 907048.3 793679.4 955956.4 1492976.5 663164 1157597.7 895306.2 1049771 738002.3 392460.9 1065396 775521.1 983276 926236.9 545331.8 327705.5 391763.6 1308115.3 159.0663_167.7 C02656;C04687;C07040;C16657 Pimelate;Pimelic acid;Heptanedioic acid;6-Carboxyhexanoate;(1S3R4S)-34-Dihydroxycyclohexane-1-carboxylate;Hydralazine;2-Propylsuccinic acid;2-PSA M-H;M-H;M-H;M-H Multiple InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N;NA;InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N;NA 159.0663 167.7 3;3;3;3 159.1026_43.1 12428621.9 13948230.1 10971281.4 10919922.4 10067651.8 14855449.7 19525599.7 9704648.6 14639163.3 38502504.2 16444480.9 11808434.2 9146374.9 8884242.7 10392449.3 11196241 9054311.9 11802540 21164087 13579975.9 22001800.4 15692583.9 17528824.6 10018396.3 13022365.2 11279749.8 11152489.2 17729236.6 16858372.4 16556907.6 9894294.4 10070916.7 15631923.3 26282379.8 10445853.9 15342628.3 11741153 13483769.8 10131561.2 10841533.5 10027149 13853735.1 14037645.5 14272929.3 34354112.5 14397223.3 10681966.3 8937290.5 11177731.6 10913735 15119301.6 18024448.3 12127924.6 11800171.3 38066500.9 10072756.4 8619193.1 11331125.4 22248668.9 11852425.7 13014033.7 15023943.5 8682988.5 29366322.6 13177843.6 18487062.8 10722383 10288594.9 22048029.6 16825891.1 12070367.8 14234243.4 17138063.3 12421393.9 11160260.9 11651524.6 8964236 15975064.5 10793603.9 11422582.3 17076715.6 10499944.1 19600757.1 8213469.4 19248369.9 9758166 17897202.8 15159282.8 17248265.5 13606754.9 7514675.7 16369081.2 6638372.5 8398602.7 9006436.1 10865701.1 16449845.7 10390162.5 10297411.2 16575890.6 17147310.2 10435154.1 10460934 13270972.2 18386451.5 16680463.5 12798814.5 8377307.4 15173591.4 15992499.3 12066312.2 11498803.4 15769184.9 15245486.8 18894658.4 19257208.7 20805620.5 10582775.3 11126739.7 18782400 12702458.8 18056349.1 8883260.1 10138380.7 12025264.1 11989650.9 17839988.4 7402170.4 11082125.4 11988553.7 7682822.6 29449007.8 13215806.2 16289384.7 8944421.8 23279020.8 9384611.2 3024709.9 17607233.1 12959465 16189287 26178205.6 13320828.8 5178267.1 20844306.2 13054009.2 14794363.7 15341936.3 20955403.1 17796084.1 12687699.4 7561129.4 10478760 6014226 22672167.9 7014543.4 9393221.9 11125535.1 9666105 12160645.8 10419229.2 15859936.6 9613544.3 13311405 15707865 18225259.2 15677740.6 12332185 16838618.1 10407774 12270491.5 19399107.6 6624846 11699679.9 8208777.3 26923708.8 10560318.1 9732331.4 22929510.1 12324004.2 23228792.7 10876747.8 11836752.9 26521269.2 11337398.3 12495395.1 26156105.3 17912341 13254414.9 9637518 10518039.2 10301897 15946304.5 15122754.4 27570836.3 8724853.9 16743616.6 10362637.7 18523775.9 18081724.7 9214241.4 9605625.8 15986617.5 21684885.1 11590713.5 15367417.5 20258501.8 12332761.7 12788137.5 10231576.4 17426625.8 18602837.3 28310501.1 7289456.8 15264900.8 7728515.3 23593919.1 25532398.5 13629887.9 13109402.3 12147572.8 17809847.1 10246075.4 9617686.2 18345668 14999141.2 11491191 11549380.9 10439381.5 13000499.2 29625719.9 14531417.2 14126807.4 9577938.8 4458167.1 10398838.3 16998366.6 11958207.4 14835204.2 13466774.5 6146458.8 9645040.5 9764247.8 9424326.2 9025294.4 19822948.4 13809103.9 159.1026_43.1 C03864;C03865;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 159.1026 43.1 2;2;2;2;2;2;2 159.1027_162.3 1110361.8 1846520.3 1418000.7 1384961.2 1221869.9 424111.2 901697.2 596689.9 1032550.5 1761860.7 1256364.9 1309763.8 938629.2 1140123.8 901596.5 1102076.5 659089.6 518530 1032912.9 525072.5 1224931.9 1026982.8 1373096 843936.9 1139239.2 1062225.7 1138535.8 1239605.3 456902 1663519.7 925382.7 949519.2 1020667.7 929427 1087642.2 1323916.3 1748900.7 1019010 781386.2 1220420.8 1295832 1278098.8 713910.8 888350.9 828948.6 857643.5 1225014.9 934844.1 1386022 1096425.8 1187653.9 1330930.7 703456.6 1324645.2 1328254.5 1105571.2 1303787 1238931 846506.6 1202703.9 563738.3 1551688.6 745039 757468 554309.9 1020073.4 895506.3 1117287.3 1024343.5 973565.2 1285576.9 1070228.3 1375652.9 1365655 917668.2 1245493.3 1083571.8 1628538.4 696424.2 971855.2 1585053.9 582632.7 1407708.4 772119.7 1436606.8 872192.7 981055 557736 1580051.3 1523873.7 1244293.8 619458.8 735038.9 1580086.1 641302.3 776281.7 1308475.1 1145396.8 854693.7 1148487.8 1547884.8 1557363.5 1239190.1 1408639.9 631533 1046774.6 1723931.9 1361395.3 1748687.6 1219065.8 1314208.9 1136520.4 1349657.7 521830.5 1433447.2 783563.9 789091.5 676162.5 1062114 725640.3 885580.4 1299318.1 835170 1146207.3 859570.2 698570.5 1773089.6 1005122.6 1228840.5 614477.5 1222902.9 692495.5 1317015.6 1349871.4 1413670.5 827964.2 783426.1 768594.5 1091414.5 1130756.8 1251691 707302.5 867040.9 1208409.8 980608.7 902199.2 1324333.3 1150337.1 961755.5 1371338.7 1229718.1 989167 1022468.2 1039446 1261444.2 536798 458305.4 892527.1 879814.5 1029037.7 391908.4 1507474.6 1146219.1 875566.8 1274434.7 1160012.7 1112635.5 1047932.9 1192279.2 1160428.5 923572.1 1021384.4 1417540 1475462.4 1482171.5 1161512.7 1380842.6 1367767.7 1380478.3 1015214.5 706203.6 1340134.4 368803.8 1056166.9 909988.2 1605642.9 1061424.7 1671025.8 936108.5 574808.7 1002043.7 1100931.8 978457.2 1378729.1 1067215.7 497390 1341527.9 1811737 643646.1 1236540.9 813635.4 824202.2 1033729.6 1338834.9 1028455.4 1379856 1464917.7 1626523.4 1407972.3 634084.2 1182501.6 539354.8 1457772.6 1138927.9 962864.5 1065369.4 1342356.4 629043.3 978066.9 935011.9 1041033.6 1587704.9 942298.2 933280.5 1162680.5 1123166.1 1387292.3 1183096.4 1224699.9 862736.2 908556.6 750292.1 1170155.8 1273614 2306673.1 932845.1 1149852 621335 1386615.3 364514.3 1196623.6 1189577.6 1165705.1 942411.8 674871.5 759977 1359803.2 159.1027_162.3 - - - - - 159.1027 162.3 4 159.1139_36.1 0 5559185.9 5563960.2 5638621.4 0 0 1655573 0 0 1459700.9 0 0 0 0 0 0 0 0 0 0 0 0 530824.5 0 0 6007114.4 7225702.6 0 0 0 0 0 875518.6 0 0 749791.4 0 0 0 0 0 0 600622.8 0 1675872.3 0 0 0 3780751.3 3492787.3 8095283 8623033.7 9829993.7 9429902.5 2356327.7 0 1412892.6 718527.1 810271.2 0 0 0 0 530323.1 0 0 0 0 851694.4 0 0 771265.7 0 675776.1 7803624.3 7970649.8 885631.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717395 4993989.1 4876567.5 7239303.7 7623360.7 4462087.1 5300217.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5643619.4 0 0 0 0 0 4921255.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5274565.3 6028367.3 9505771.1 5672999.8 6281843.7 3162380.9 0 959214.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6612214.8 2620694.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540013.4 0 1906809.1 440272.4 7434567.5 7127579.7 5494411 6155460.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8074146.8 7484794.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2873034 2428552.1 2835439.8 0 159.1139_36.1 C02728 N6-Methyl-L-lysine M-H Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 159.1139 36.1 3 159.1179_84.7 23501637.8 2401947.3 19509014 19622889.2 3247926.5 0 2284523.7 0 0 2197210 3092808.8 2005481.7 2015104.8 0 0 2158419.6 0 3563263 4685084.5 2041752.9 2397857 0 2234709.3 0 2206337.2 22612760.1 22771477.2 4610321.3 0 2925350.9 0 0 5300715.7 2339620.1 0 4646976.2 0 2257167.2 0 2060324.9 0 1997792 1961943.6 2094318.3 2085931 0 2144910.6 0 21605882.3 20945635.5 2530850.7 2557340.8 22870677.4 22233050.1 0 2146992.6 2090933.8 2086196.6 2030013.2 0 0 0 2001622.2 0 0 2062912.4 0 1996478.3 2048918.1 0 0 0 2423518.6 0 22380140 22691724.9 0 2522718.9 2315131.1 2140301.5 0 1972654.4 2693090.4 2151556.3 0 0 0 2520347.7 0 0 2294341.8 0 2134849.9 0 2124171.5 2369731.6 0 20343953.5 19939997.1 2440715.9 2182082.2 19940774.6 19276741.1 0 4081118.8 3740775.5 0 1774772.6 0 1795172.9 1953809.9 0 2980733.2 0 4435606.1 3247777.9 0 0 1809423.5 2135138 3540243.1 0 1827412.3 19314458.1 1803732 3305904.6 0 1796363.3 3467447.8 1819496.2 0 0 1791229.7 0 0 0 0 0 2095651 0 0 3503552.8 0 0 0 3850901.7 26316947.9 26779654.3 2337863.5 858157.6 22490460.6 18365580.1 0 544336.1 526714.6 0 0 0 0 720722 510801.8 970240.5 646419.2 425545 734810.7 0 0 1797298.1 0 0 457806.4 0 465929.4 21708925.8 19198786 0 723623.2 698191.1 547455.3 441808.9 1868060.9 0 1924879.2 1219896.1 0 0 21667821.2 0 424634.4 0 902918.1 3759058.5 0 0 22886136.9 417331.4 31565690.6 31068885.4 785876.5 0 0 0 0 0 0 0 0 0 0 138893542.4 0 0 0 0 18275280.2 0 0 0 0 0 0 0 0 0 0 0 0 17734561 0 0 0 0 0 0 0 0 0 0 197509351.2 0 0 0 0 0 0 0 296952.9 159.1179_84.7 C07523;C14465;C14981 Propofol;26-Diisopropylphenol;4-n-Hexylphenol;3beta-Fluoro-5beta-pregnan-20-one M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;NA 159.1179 84.7 4;4;4 159.8451_27.9 5152487.5 1786093.8 2614243.7 2162771.8 4064937.7 3729303.8 3877325.2 3881465.5 4520601.5 3392126.6 3540282.4 3339540.8 3820941.1 2999394.5 3469209.6 4034038.6 3403921.2 3626251 3830317.7 3855286.7 3400377.3 2580215.7 3012926.9 2933577.6 3541248.5 1126222.8 1443977.8 3413970.6 2428661.7 3431521.5 3169481.5 3576106.2 3309145.8 3085443.2 1174246.5 2489208.6 3469854.3 3453622.7 3148107.9 2673836.2 3875638.5 4169156.8 3402636 2721431.7 2475075.1 2820778.1 3395904.3 2769233.9 2204914.6 2130282.9 0 1891186.6 0 1317005.9 5570627.3 5734454.7 4480097.9 4543165.4 3755045.6 4371062.7 3923446.6 3737325.2 3740794.3 3469307.9 3389607.6 3650522.4 3669099.1 3483785.8 3132825.6 3472828.3 3953964.7 3361107 3290350.3 3395566.9 1065767.5 733579.8 2984879.5 2711455.3 3223910.9 3425879.8 3166209.2 2790532.1 3221821.1 3062647.4 3044486.8 2660731 3292180.4 3136118.9 3251092 3074394.6 3174711.3 2989517.4 3045262.3 3030040.1 3157075.4 2718159.6 2750321.6 1025261.3 860513.5 3634246.2 4892437.2 674671.2 675166.6 3326146.1 3439775.8 3688945.3 3587301.5 3477588.2 3258605 3552253.6 3243639.2 3203318 3553569 3631828 3170955.9 3060140.1 3747954.8 3445394.5 3459145.1 3497439 3248242 3225404.4 3399933.1 0 3467379.6 3524215.5 3224778.4 3377989.4 3723961.6 3263094.4 3361606.5 3039795.5 2751257.1 3239573.6 3546556.2 3340206.4 3392730.8 3552176.2 3264478 3182371.9 3148700 3012317.6 3006661.6 3317892.9 3026887.9 3362014.4 1630527.9 2760058.5 0 842115.9 1551102.7 3173028 4107674.2 3700980.5 3063693.3 4100404.3 4308387.2 3586773.4 4107437.3 2948239.6 3746596.3 4257382.2 3696589.4 3229693.7 3413297.5 2004537.2 3614275.2 3411550.2 3388420.9 3169987.7 3185371.7 3858295 3336641.2 2045775.3 2518132.1 3448018.1 3579163.3 3181756.7 3274736.7 3162002.7 3458244.6 3624413.2 3030756.6 3599452 2750917 3332980.3 2334390.9 3202508.9 3600519.9 3589252.1 3223625.8 3271994.5 3129544.1 3244254.2 2073858.1 3416771.2 438985.5 0 619025.3 1885716 2449962.7 2625589.9 4198644.9 3867103.9 2560742.4 2651368.7 2529517.8 3759769.2 4576902.3 3846374.5 3738751.7 2659869.9 3461721.3 1653427.2 3485562.3 1768506.1 3812056.4 1581310.8 4251671.2 3688662.4 4364694.3 2757640.1 0 3720061.2 3354990.1 2675035.1 2940346.8 1706742.9 2514650 4372172.2 2679072.8 4631500.3 2376459.7 3485173.1 1920231.6 3629829.6 1619865.2 1617258.2 2717802.6 2542578.7 3578139.5 4644744.6 3757408.2 1671754.8 1713257.8 1662283.2 4017002.6 159.8451_27.9 - - - - - 159.8451 27.9 4 159.8601_28.6 0 2646402.4 1956693.1 1735014.1 381010.2 0 1398361.3 7034065.7 0 0 6582595.7 3792319.7 2044308.1 1420337.9 5011925.2 0 2597491 2322680.8 0 0 3659017 3526043.5 523235.3 2725870.3 958479.6 1328727.4 1290454.1 0 239887.8 0 0 4670933.1 100423.4 0 211962.6 1941684.5 0 254902.4 0 1872812.5 128032.8 7073950.2 2917432.9 0 0 0 4426256.6 1898775.8 1935790.9 928394.4 1829785.6 8807132 4789071.2 2803684.9 2728649.9 5948844.3 658949.5 1955194.2 3908099.6 923103.9 493756.5 5701970.4 557945.2 4024248.1 707728.2 806471.2 1501183.4 1865788.1 1437955 1163381.1 375112.3 2551142.3 573833.2 7066835.2 1363870.6 768427.4 6075729.1 4780157.9 5357981.5 934270.6 2269070.7 1767035.4 558500.7 455247.4 3507848.1 715681.8 2363574.9 3961410.1 2114172.1 584956.7 4602036.1 2143534 433269.1 3688902.2 920551.3 3703460 1528654.8 1179778.7 636753.1 818635 645592 1842781.3 3512583.4 1219805.7 2656793.9 1804361.7 4114069.5 4535420.2 2223088.8 1612893.6 8654114.8 9749955.4 573463 369234.4 628177.5 2376714.2 430047.6 1397453.5 645491.6 1558806.1 3351547.3 734900.1 3256329.2 4063059.1 1063611.2 3103703.7 2035908.2 1502042.2 831253.7 5156179.8 2987221.6 535825.3 436306.6 4257944 6353400 5372771.3 3108914.6 488055 1955105.9 2309660.6 782327.8 1671019.6 1279160.7 1040019.6 4749410.3 998491.3 3264198.2 3423386.2 2172516.7 744574.6 1183283.3 85207.5 3567839.1 296840 2003006.9 1848810.5 6352499.2 1434271.4 5271166.4 635022.1 3866473.2 3655024.1 1528982.7 3680588.7 4391640.6 1949788.9 1621232.7 5199079.1 5838545.7 779579.5 3009656.1 1194832.6 634903 1434506.6 1067979.3 3382071.9 4014433.5 594073.8 665052.4 4145743.5 1046311.9 1338289 3319456.1 812735.7 2229036 755158.6 3917093.2 2269360.8 2397573.6 638768.2 570162.6 647614.3 1539078.1 2561822.2 3645493.4 3283996.2 11006173.9 474299.4 1652394.5 1470138.6 4658740 5364769.9 1548324.9 2418883.9 3532401.5 518848.5 4168900.2 1085881.1 4334417.9 2691902.6 1663235.1 4020681.7 1105125.4 1360347.9 709763.9 1131726.9 572748.9 8494188.3 594452.3 4289625.9 2589985.4 2082019.1 888466.8 3760459.7 2765143.4 1695148 797212.7 849550.2 808581.3 1703148.6 601636.5 2688296.2 602435.3 8896008.2 1713848.2 643056.3 3352201.1 3444899.1 627370.9 560981.8 7072670 930169.8 2492129 3088331.3 278351.2 953393.7 3892951 159.8601_28.6 - - - - - 159.8601 28.6 4 159.8694_28 4537088.7 1588517.8 38275 2499490.5 2848467.4 2573131.3 2819542.1 1652286 1763956 2215655.1 5040091.7 2308648.7 2610349.8 2412409.1 3106258.6 2261398.1 1479723.5 1328168.9 2605469.3 1418688.2 1315556.3 1531485.5 2208942.6 1318863.6 1994690.5 0 0 2804165 5556086.1 3153536.7 1763129.4 4243295.7 1918908.4 3435699.2 1593986.7 1901590.6 2264827.7 2053841.7 1619364 1813835.3 969823 1877185.1 5098372.3 2200936 2416360.8 1768587.8 1586054.1 1668561.4 806506.7 625096.6 0 0 0 0 2280195.9 1908523.5 2541602.9 1307114.3 1905961.5 2100552 1566456 2674969.8 1948078.3 2636758.6 2464878.4 7531168.6 1831593.6 1908256 1462788 2014396.3 1751821.8 5136084.8 1943551.1 1910803.4 0 0 2688810.8 3414272.3 1754144.1 1047823.4 2306345.8 1308448.7 2368387.9 1496003.7 2132449 1791497.8 4561313.6 1724616.6 2289094.6 1610734.5 3127083.6 2561398.7 1625993 1270662.6 2105437.5 1618343.6 1202615.3 0 0 0 0 0 0 1887040.8 1747903.5 1532200 2611789 1596076 1418005.6 6777709.4 2896361.2 2218387.7 3090359.9 2276154.4 3081947.7 4533350.4 1373251.2 1797417.8 1808811.4 2128801.8 3793257.4 1472403.4 1738090.2 0 2160894 1750023 884352.3 3815888.9 3785292.1 1668796.9 1521641.1 1162903.7 1780059.2 2382499.6 1741480.3 1612423.2 2611288.1 279673.4 2082228.5 2460766 0 3018039.5 1783685.6 2176257.5 1453347.1 3847616.5 0 0 0 587675.4 0 919562.6 4774126 1762915.1 3095795 1425461.4 1613401.8 2201683.7 1310374.5 1519200.9 2236523 5391264.7 3632887.2 3461820.8 1455334.5 2123597.7 1441445.3 2039817.1 1414247.6 1378405.3 3551172.4 1598745.2 1878584.5 0 2399235.5 0 2316846.9 2214110.2 1508788.3 1566865.1 2946478.2 1672300.1 1948101.5 0 1552976.2 1732074.9 5645985.3 1922527.4 1833246.9 3739978.4 5110414.8 1424239 2467843.4 1369252.9 1642695.5 1651851.9 0 0 0 0 0 0 1448537.5 1469704.8 3729440.9 1746811 6128529.3 1406248.2 1358986.2 2404955.3 0 3772598.5 1923044.2 0 969658 2383924.7 2394094.8 1389246 1857246.3 4375349.4 3152691.2 1660764.8 0 0 1784472.5 3616624.9 2477554.7 1924092.4 1321466.7 1589894.7 3705502.3 5624567.2 1422417 1939507.3 802355.8 2757322.1 1768496.9 736203.2 1043219.7 1940197.5 1790208.4 2386426.7 2884372.2 0 0 0 2530036.8 159.8694_28 - - - - - 159.8694 28 4 159.8939_135 2494696.4 1382570.8 948246.4 1183927.4 2181644.2 1477479.1 1356671.4 1282474.7 1487092 1752635.4 1695122.1 925202.1 732801.4 1533956.3 1223466.7 850139.5 1569301.3 1173938.2 1522031.8 1537686.1 1546875.7 1105604.6 1448735.2 883269.1 507615.3 950020.5 837877.3 1010442.3 1476866.5 1284429.4 1108737.5 1385042.4 1127619.5 1406903.3 1142039 653009.2 450113.3 1232609.1 1304290.6 998548.8 1051013.5 702535.1 1279486.1 1056922.5 1288462.8 1272713.5 1069229.9 1349677.8 923932.7 791675.3 999197.5 937182.1 601112.2 1091376.2 2251623.6 1221329.6 1113676.2 1617948.1 1576702.9 1545513.8 1018679.7 1511808.8 1587422.9 1406272 1533575.1 1578535.5 1014971.7 977602.1 1553599.9 1574271.2 1417282.6 1048825 999170.4 973674 511054.6 788805 868997.2 1680044.9 1538183.6 1643735.4 1450365.4 1600876.9 1654030.1 1422294.7 1350716.8 1371539 900275.6 956455.4 1470963.1 1432386.1 1388239.9 1363082.5 1317678.3 926441.6 1386972.8 1322009.4 1300423 240018.3 700933.8 519199.9 271024.4 492093.2 851477.5 1248372.3 1781097.3 1612318.6 1673136.6 1646585.8 1082361.3 1710433.2 1082882.6 985977.9 1701058.5 377346.9 1534855.9 986642.3 1477313.2 1462577.2 1403666.1 1412994.5 988336.1 978944.3 1416375.4 662095.5 1038063.8 1026645.8 1703769.8 904675.5 1429525 969432.1 1366911.3 1386485.9 1533329.5 917457.1 1450632.1 1369367.3 1475846.9 1782032.6 1359315.2 1467428.4 931611.2 1466863.5 1416046.8 1368349.4 1462460.9 1657982.7 886625.3 916560.7 717373.3 488147.2 885909.3 903005.6 1493452.1 1565666.2 1704635.2 947539.2 1425870.1 970126.4 1420561.7 1486855.1 1464164.1 966794.8 1475847 1504883.7 1088092.1 1738854.6 1481099.5 1492509.8 1067974.2 1488112.7 485420.3 1442140 1439689 826053 351232.3 1516702.5 1594379.8 1153233.2 1570417.6 6082 1137292.9 1445511.9 1475016 1034734 984135.4 1465149.3 1500853.2 961990.8 1496130.4 1528001.9 1467317.6 1490606.6 1318141.3 1111208 1489926.3 1405844.1 884178.6 1152524.6 663665.2 1090359.1 704663 1009661.6 1884762.9 1401860.4 1768428.9 1635081.2 1175689 1206411.4 1702778.7 642988.7 1578987.5 1577840 1224471.1 1645430.4 1153737.7 1307170.3 636792.6 1055543.9 1563033.6 1016537 1157409.2 1580016.4 431353.1 891200.7 1774809.5 1433336.6 1632922.3 1665181.2 1051442.5 1503149.8 777136.3 1479294.3 1514262.7 1501120.7 1218969.9 1507048.6 720289.1 1104017 852653.7 815147.2 898757.4 1559323.6 1467343.6 881852 534869.7 1020530.7 836769 159.8939_135 - - - - - 159.8939 135 4 160.0534_43.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478729.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670871.8 0 0 0 0 254319.7 0 0 0 0 1281346.4 0 0 144701.4 0 0 406491.1 0 0 164953.7 0 0 696323.2 814898.5 636031.3 605232.1 1121994.7 620880.2 173460 194673.7 793725.3 0 0 588482 200351 261393.1 689018.8 0 0 0 0 0 0 0 0 0 528642.4 160542.1 0 0 0 0 0 184906.2 135427 421365.3 0 0 547599.9 754574.6 474039.6 354018.5 0 0 685554.1 0 323446.4 413388 0 0 0 0 0 0 0 970696.3 433109.9 0 617359 0 189315.6 682477.6 693119.2 657063.4 1707081.3 540342.2 0 0 0 0 0 502929.4 0 307987.2 677583.2 255175.4 759802.7 604106.2 271490.9 220057 349766 905619.3 314184.6 414141 1017376.6 1069664.6 320950.7 389534.4 213098.1 342455.6 383056.3 389134.9 523291.9 0 0 432823.7 350181.3 416995.9 286963.4 214178.8 560967.9 685888.7 297578.1 621665.4 500589 465252.5 582559.8 978275.5 539932.9 350981 439627 695938.8 1898457.4 513126.7 563641.5 578111.5 1470887.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888111.1 0 0 0 134093.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671155.5 0 0 0 0 0 0 160.0534_43.8 C04079;C09318;C10514;C11324;C11325 N-((R)-Pantothenoyl)-L-cysteine;D-Pantothenoyl-L-cysteine;N-Pantothenoylcysteine;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin M-2H;M-2H;M-2H;M-2H;M-2H Multiple InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA 160.0534 43.8 4;4;4;4;4 160.0616_147.3 545753.5 249083.9 342829.8 212793.5 154309.2 175747.9 256294.9 192772.2 132124.5 328108.9 237873.6 429627.5 265190.6 134551 261757.2 249547.9 308934.3 196104.3 246029.1 229166.4 129597.2 314250.1 434081.9 114637 209763 244539.4 312923.6 296859.6 382809.7 203459.6 274981.9 307260.8 181409.9 250962.5 267007.7 295114.5 355621.3 127146.1 161661.4 223876.8 264943.2 122287.8 180119.2 201319.7 340659.9 166467.4 188688.6 193202.7 178881.5 131499.3 313984.7 343135.7 195390.1 180384.7 345696.2 318883.3 251702.1 255156.1 269188.3 204766.6 142529.8 503830.1 142538 126041.8 337279.2 195684 171271 191552.9 422107.9 254993.8 252294.5 106867.6 134466.9 244302.6 155321.6 219189.6 158701 222888.7 249742.1 239499.4 228037.9 378314.1 206636.6 259396.5 221470.9 288154.3 145700 202011.7 229300.8 173762.8 257400.8 203384.6 303816.6 298979.3 277673.3 563228.9 179440.2 344470.9 186154.7 290982.9 344829.3 214362.5 167453.2 590969.6 243692.2 231542.6 260063 168344.8 357479.7 350310.7 348053 156889.5 331842 197783.5 158050.9 373023.8 300725.2 143426.1 345649.2 230929.2 184396.5 238563.9 204926.8 230658.6 122196.9 224023.4 179251.4 253963.3 241552.7 164288.7 202348.9 203129.8 176213.7 344634.1 152887.9 144067.3 110196.3 148532.6 354364.1 137060.1 315773.8 305986.6 218806.6 262831.8 366498.2 281450.5 207796.3 233457.5 240646 265980.9 237512.3 367962.8 190844.4 148110.6 524797.8 301885.5 133125.1 260083.4 281671.1 231001.9 256938.9 203461.3 285789.6 179412.1 188630.9 130067.3 200711.5 236912.9 189392 167588.3 173563.1 173963.4 179208.6 270176.3 421859.4 184968 175004.8 191854.2 179416.1 201823.7 414267.6 125679.9 142995.3 260076.9 397562.2 151564.8 332731.4 240597.5 457424.8 160283.7 385622.2 216446.3 392315.5 226495 255052.4 280703.9 212142.1 209252 275214 293612.4 303449 252375.1 169319.4 229128.7 212887.4 316599.5 306606.1 223067.4 335736.2 261245.3 199014.3 352404.4 164151.1 252294.9 173000.3 128157.6 327596.5 463415.1 173655.8 189604 242438.9 270802.6 229418.3 303444.1 246417.3 254848.1 116300.5 235397.1 616999.8 273235.3 252542.7 368968.9 174259.7 185645 143094.2 163066.3 181092.5 233899.1 177579.3 254328.1 249673.4 177714 201937 98542.3 342236.8 265132.2 219450 160.0616_147.3 C00956;C01046;C01077;C02207;C03210;C05016;C06234;C17581;C19694 L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;N-Methyl-L-glutamate;N-Methyl-L-glutamic acid;O-Acetyl-L-homoserine;O-Acetylhomoserine;beta-Alanopine;N-(D-1-Carboxyethyl)-beta-alanine;Alanopine;22-Iminodipropanoate;meso-N-(1-Carboxyethyl)-alanine;L-Glutamate methylester;4-Methyl-L-glutamate;3-Amino-23-dideoxy-scyllo-inosose;2-Deoxy-3-keto-scyllo-inosamine;D-Alanyl-(R)-lactate;D-Alanyl-D-lactate;(2R)-2-(D-Alanyloxy)propanoic acid;(R)-2-(R)-2-Aminopropanoyloxypropanoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYNA-N;NA;NA;NA;NA 160.0616 147.3 3;3;3;3;3;3;3;3;3 160.0616_21.2 1795572.6 1875590.8 1494274.8 1761109.4 1410435.9 1613825.6 1435514.8 1194601.4 2591835.6 2216915 1644156.3 1040838.4 1460221.9 1257064.2 1380390.5 802361.8 1335513.8 1434609.8 2722183.2 1728807.8 2006692.1 1641842.9 1238881.9 961475.4 1946710.4 1508141.2 1751839.9 2999063.2 2541197.9 1788996.7 1400386.6 1356014.3 2149617 1516513.3 1274801.5 2012034.3 931011.3 1689458.4 1302676.3 1337779.2 926639.6 1041303.3 1268166.1 1634663.7 2495097.8 1661073.8 1366162.5 1286950.8 1447806 1421589.3 3042147.3 3198999.5 2917092.4 1809845.9 1039211.2 1628667.6 1707894.6 1556606.3 1517680.7 1322177.9 2140811 1731555 1818926.1 959063.4 2078168.7 2291015.2 1865785.8 1761082 2509312.9 2614453.7 1360580.4 1608997.9 1433176.9 1313731.3 2223209.7 1783858.4 1313205.7 1941648.7 1726352.5 1420283.5 2086568.9 1708651.8 2525640.8 542553.3 1227386.2 1691062 1335318.1 1425095.4 1299401.1 1227997.1 1443358.1 1125100.5 1429457.5 970100.3 692076.5 1317310.4 1403995.5 1661467 2091169.7 2233803.6 2599360.3 1963493.3 1709956.2 1672532.8 2686487.8 2058748.1 1844563.2 1995359.1 1448176.9 1938882.6 2153353.5 1662890.1 2013757 1416586.4 2100691.1 1869579.4 1501834.8 1185636.3 1607866.2 1146584.6 1078919 1385706.2 1221477.6 1844085.7 1391680.8 1622118.7 1193825.9 1328186.5 2189774.1 1439592 1159159.4 2099698 1635972.5 1552727.6 1233177.2 2316487.6 1189586.9 559263.8 1317664 1328924.6 1431310.8 1852641.7 1320754.5 1043375.7 1369622.9 2352892.6 2579078.4 2636413.7 3042746.9 2005056.3 1691565.9 744403.6 1742557.5 1246538.1 1517612.6 736205.6 955808.3 1382985 1453198.6 1579646.9 1569047.3 1264800.3 1476110.1 1242619.2 1601908.9 1981638.2 1364714.2 1226982.8 1565000.1 1222952.3 1285815.4 1462565 1366680.3 2720409.2 993079.4 1444533.4 1977181.6 2134594.8 2214099.1 1938330.3 1582029 1634984.9 1252003.7 1137461.8 1652899.8 1387674.5 2646729.2 1191617.2 2969789.3 1355550.7 1252694.1 1458752.4 1733316.6 1974148.2 3243197.7 1499786.3 2456338.3 1814303.8 2531887.5 2327528.3 1703738.7 2977672.8 1464929.8 1069609.2 1787087.8 1277585.8 2002879.6 1952169 2462317.9 1699850.4 2148206.9 2242779.2 2582537.6 1870358 2097566.3 2022443.3 2025386 2165446.8 1708067 1683794.4 933357.7 2170597.6 2290594.2 2027452.9 1434936 1808249.8 2022553.7 1729871.7 1140252.3 1296801.1 2481183.6 1131503.6 1148825 915281.3 565542.9 1359030.8 1228016.3 1413002.1 1449230.5 1309626.2 1053346.8 1336049.3 650068.8 985460.2 1038727 1890396.2 1436226.5 160.0616_21.2 C00956;C01046;C01077;C02207;C03210;C05016;C06234;C17581;C19694 L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;N-Methyl-L-glutamate;N-Methyl-L-glutamic acid;O-Acetyl-L-homoserine;O-Acetylhomoserine;beta-Alanopine;N-(D-1-Carboxyethyl)-beta-alanine;Alanopine;22-Iminodipropanoate;meso-N-(1-Carboxyethyl)-alanine;L-Glutamate methylester;4-Methyl-L-glutamate;3-Amino-23-dideoxy-scyllo-inosose;2-Deoxy-3-keto-scyllo-inosamine;D-Alanyl-(R)-lactate;D-Alanyl-D-lactate;(2R)-2-(D-Alanyloxy)propanoic acid;(R)-2-(R)-2-Aminopropanoyloxypropanoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=FIOHTMQGSFVHEZ-UHFFFAOYNA-N;NA;NA;NA;NA 160.0616 21.2 3;3;3;3;3;3;3;3;3 160.106_42 694331.7 715077.2 1740477.8 1039807.8 625217.1 1054923.1 1385464.6 523577.3 1036059.3 3390167.9 1140257.3 709695.5 458212.3 420112.7 504095.4 637593.9 397701.1 674484.1 1680692.4 867911.5 1781802.2 1169520.9 1306007.8 468622.3 861719.5 1274679.5 1430591 1338346.5 1239238.1 1109932.4 532136.5 590257.1 1105791.9 2266214.9 640543.6 1194934.4 713650.2 879697.9 1138075.4 673142.9 469426.7 848948.7 972447.5 948735.3 2991587.7 889870.2 548930.8 1327688.2 556560.9 522006.2 1073001.4 1521127.3 1629022.6 703778.9 2300557.5 712122.3 627093.1 764246.4 1377329.8 783033 838275.3 920177.6 635018.4 1799650.1 775895.1 1193941.8 800288.4 716310.8 1359485.2 1003597.8 763839.4 853004.8 1070740.1 904508.4 900639.9 575794.9 631017.1 1050300.5 792884.7 846985 1053735.4 728822.5 1185813.5 605953.1 1147047.4 681818.3 1127267.5 1022257.3 1047986.6 899699.5 533104.5 1029334.2 836231.6 639856.8 684270.8 765363.7 1043810 4491037.4 1164454.8 871634.7 2653824.2 1196877.4 1026612.8 923996.4 1854648.4 1521424.3 844083.6 461664.2 1207592.3 1161437.6 681723.9 509899.2 1100993.3 1055345 1303373 1357870 1553429.6 645964.8 784820.2 1467444.3 795868.7 1344903.2 516029 200911.4 778421 818328.9 1556645.9 421801.6 657114.4 817738.3 462287.3 2498938.4 715767 930133.5 466248 1493025.6 430638.4 324652.5 1366521.6 884794 1017400.8 2366621.7 856021.1 546486 1346709.9 1179771.5 901421.8 899827.9 1106876.5 1059230.6 810064.1 666620 602981.4 230713.8 2035486.6 303976.1 582043.2 531479.5 541762.3 903231.6 645601.3 1146530.7 657462.7 1012333.3 1232796.7 1569185.6 1207018.4 830970.8 1314618.2 600497.9 981110.9 1569212.6 561321.3 630953.1 793043.6 2313820.1 759898 564122.3 2023243.3 795105.9 1894498.9 880433.6 747819.8 2148107.4 615184.4 901273.5 2379143.5 1512091.5 1009616.9 617960.8 543570.5 732274.7 980650.4 902473.7 2472331.6 496207.8 1001324.6 550829.2 985900.9 1172012.6 2996323.8 571794 1138142.1 1654546.8 628435.8 1170061.2 1441491.7 873030.9 933168.1 1644476.8 1335835.5 1286379.8 2061263 562045.1 937629.9 514782.3 1668582.9 2093268.9 872233.4 735290.2 829836.4 1361817.1 615786.5 632649.5 1438657 989285.8 621180.9 650240.7 730914.6 689082.2 2356655.3 790533.9 953585.1 623552.1 199424.1 783333.5 1077488 820073 1055070.7 908922.1 271209.2 449747.5 604706.3 837609.7 322843 1181407 733452.3 160.106_42 C03864;C03865;C16649;C16650;C16651;C17527;C20793 Ethyl (R)-3-hydroxyhexanoate;Ethyl (S)-3-hydroxyhexanoate;4-Hydroxyvalproic acid;2-n-Propyl-4-hydroxypentanoic acid;4-OH-VPA;5-Hydroxyvalproic acid;2-n-Propyl-5-hydroxypentanoic acid;5-OH-VPA;3-Hydroxyvalproic acid;2-n-Propyl-3-hydroxypentanoic acid;3-OH-VPA;Rengyol;3-Hydroxyoctanoate;3-Hydroxyoctanoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 160.106 42 2;2;2;2;2;2;2 160.1213_90.1 2568390.4 1123594.6 2223100.2 2279116 0 0 0 0 0 0 0 0 0 0 0 0 0 952979 1031136.3 0 0 0 0 0 0 2565261.9 2482154.6 1009610.4 0 0 0 0 1043509 0 0 993709.8 0 0 0 0 0 0 0 0 0 0 0 0 2352010.9 2371199 0 0 1649752 1588507.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1628760.2 1618451.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456409.2 1454193.4 0 0 2358149 2349562.9 0 885120.6 854593.4 0 0 0 0 0 0 0 0 881847.6 805830.4 0 0 0 0 0 0 0 2332072.7 0 841620.3 0 0 837098.2 0 0 0 0 0 0 0 0 0 0 0 0 850120.1 0 0 0 825887.1 2866814.3 2911052.6 0 0 2068476.3 1703763.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483100.8 0 0 0 0 0 2054000.2 1789247.5 0 0 0 0 0 0 0 497705 0 0 0 1970240.7 0 0 0 0 0 0 0 1979082 0 2636748.7 2686125.5 0 0 0 0 0 0 0 0 0 0 0 18701261.7 0 0 0 0 2937609.3 0 0 0 0 0 0 0 0 0 0 0 0 1451736.2 0 0 0 0 0 0 0 0 0 0 26315984.5 0 0 0 0 0 0 0 0 160.1213_90.1 C02290;C06850 L-Carnitinamide;Bethanechol M-H;M-H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 160.1213 90.1 3;3 160.8044_28.4 28236004.8 7677592.4 10048908.7 9026841.4 26886688.1 16329962 25969845.3 20032442.7 20230616.7 17753406.2 22544441.1 17588293.2 19620565.8 20397160.1 22315473.3 20849156.6 16897900.8 16820289.3 17450852 20351459.8 21683158.2 19973587.4 21778553 19593533.2 19078885.4 6529157 5666590.6 19823275.3 15942378.3 17514057.2 18390319.6 18043486.8 16562635.7 18544482.9 9332842.2 19251514.1 15628503.7 19005714.5 19411822.7 18689193.2 17694410.4 16812730.5 19038363.8 20915207.3 20316649.3 21251933.6 18098487.8 18142173.3 11627520.5 9978427.9 1840001.5 5808392.4 4331171.6 3962436.9 18113504.5 21141601.1 17261912 17463607.6 21586434.3 23069569.2 18079434.1 22855624 21225842.3 20930392.9 20923282.3 18747138.8 19556450.1 22040496.7 18917615.7 19871387.1 21113761.2 20119047.8 20453254.9 19982914.7 5784721.9 5682479.6 20147168.8 20739798.1 19679572.7 19266604.3 19465941.1 22280407.6 18474845.7 20144910.5 18091992.5 21977039.3 20411467.3 18963332.1 19769102.2 19638478.5 21348528.3 18395202 19312281.1 18584840 16536560.7 20646586 18212515.8 9220961.6 6379068 5442616.2 5142198.4 5543629.7 6645500.5 20654623 16519065.2 19994736.7 18568154.3 20026409.7 16267487.8 21575035.1 22170199.5 22870412.3 21799878.6 21789207.2 19666008 20177439.2 18664516.9 21559347.9 20071426.9 18589810.9 20845359.6 17605586.6 17100746.5 7126994 16921526.2 18107539.9 11445548 19126410.2 21089984.1 18660926 20011184.9 19756656.7 18475364.3 16628413.6 18923871.6 20717652.6 19307588.7 11612849.7 16992265.5 21725552.1 21302812.8 20356289.8 21747645.7 21700468 19450171 21970164.3 9438825.6 7790800.6 4356343.7 5874518.2 6042399.6 12163864.4 22857651.3 18112347.8 17683574.1 19272855.9 19157039.3 23105695.8 22003792.8 15117591.8 22963793 21136456.1 20609058.2 18617939.7 19274475.6 12261279.1 18389437.7 17544203.9 20555407.4 21128693.1 20747552.7 17915539.5 19130913.6 5486602.7 9926810.1 19515598.7 19208754.2 20640844.5 20667527.5 19675423.9 21773393.2 19594977 18829397.4 19073676.1 18384926.2 17750965.9 20716449.4 18441023.5 23399354.3 17369078.1 18866704.2 17776170.7 17950512.5 16032940.7 16119114.6 20541957.3 7515635.7 4953463.4 1998705.1 5347037.7 7003486.8 6471554.9 17438224.5 19827370.4 20540234.5 20827125 23306383.7 18151848.6 20750545.1 20204577.7 19815467.2 21258909.6 20385206 21937176.5 18490843.6 21990714.4 20852395.6 22253552.8 18715086.1 19779322.3 20633957.5 21853298.6 4732322 4763777.4 18751776.9 19650015.5 19076824.1 20478259.2 20191737 17584634.4 19744210.7 18143949.7 18367470.1 17955253.5 12158355.6 16666703.9 18137551.9 21157068.3 18288490.2 18045311.8 18205304.7 16418599.3 20058525.2 9651421 8423434.3 6098700.2 14814113.8 160.8044_28.4 - - - - - 160.8044 28.4 4 160.8294_29.3 0 0 2567251.8 1557204 5913919.1 2701586.9 6092820.9 5732034.3 0 0 5456567.5 4345613.7 4485365.7 7388895.7 0 0 0 0 0 0 0 0 0 3821938.8 5038601.3 0 0 0 0 0 0 0 0 3267250.5 3290288.2 0 4116617.3 0 0 4716502.6 4253841.3 3531728.5 0 0 0 0 0 0 0 0 6529755 0 0 59616.7 7977048.4 0 3892624.9 3609355.8 0 0 0 4826410.4 5198710.1 6514593.4 0 6005512.2 0 0 3407087.9 0 3346266.3 0 4199616.6 4478337 851669.8 0 0 4585441.8 5200627.3 4820120.3 5851240 5770599.1 3753540.5 4871763.5 5240219.8 0 0 5223199.8 0 4426500.6 0 4203577.5 4691699.2 4154060.7 4404511.1 0 4613941.6 0 3877568.7 0 0 2216731.5 0 0 4366472.2 4451992.5 3622367.9 4167689.9 3543228.2 4819704.4 3644589.3 0 0 5055012.6 0 4356163.3 4967564.9 0 5002102.4 4872153.2 0 3213760.4 4510307.6 6087730.6 4382208.5 3215852.3 0 4864576 0 4235028.8 0 0 0 0 0 7025318.1 0 4052292.4 0 4466114.8 3894322.4 0 4485288.7 6854889 4556229.2 7747848.6 0 1199584.6 0 4340206.2 0 3365379.7 0 7941323.5 3579847.1 0 4444401.5 0 3755787.6 3627793.7 0 5372193.2 5154870.6 0 0 3047388.1 3988011.5 0 3200327.9 0 0 0 0 0 0 0 3843278.6 3508463.3 0 5986899.8 0 4733492 0 2099612.3 0 6192959.1 3440404.9 0 0 4861013.2 0 6596450.8 0 0 2951380.2 3944110.2 0 0 0 0 0 0 0 0 0 0 4778133.1 4485168 5086870.1 0 0 0 0 0 4072071.7 4646573.9 0 3807988.6 0 5012302.2 0 0 0 1741636.9 8538450 4863346.2 4587829 6340332 4505483 3615228.4 0 0 0 5092638.8 1573820.6 4288352.7 2851288.7 0 0 0 0 4054369.6 0 0 3148131.8 0 2956312.3 160.8294_29.3 - - - - - 160.8294 29.3 4 160.8421_28.1 2100548669 474462290.5 662467918.5 520744707.9 2051954527 1039229981 2112926054 1533329955 1578875230 1416379456 1815314086 1423746053 1715459035 1834304863 2013101380 1760655206 1421594016 1488285701 1541989401 1794709888 1669620916 1803540608 1974835387 1800286324 1707198016 670398070.2 536346212.4 1731882491 1372180147 1593451984 1617424824 1675203004 1543852922 1692503959 917724308.3 1727980779 1470063183 1586577566 1626412674 1643606736 1587964410 1512891450 1642290553 1791059556 1723871197 1864312228 1555978429 1527237409 912521136.8 759588689.6 191165281.3 452295091.8 365110769.5 351701855.6 1597489226 1775228872 1500176993 1562635779 1820215662 1854086098 1491081673 2072132953 1892645537 1870701538 1721258129 1705612907 1678868074 1886169189 1589025738 1733252841 1820250557 1749033488 1818999376 1749359455 473579775.6 402290117.1 1556658741 1673926018 1578549310 1693728378 1653817948 1856555604 1550467265 1731483446 1591714686 1678457313 1583434988 1743326489 1653949004 1668782933 1788554797 1610721700 1621052156 1665621961 1457071271 1691880144 1557762067 782785405.8 510941940 469710817.2 458548771.7 482668987.7 532777447.6 1613854207 1334521785 1623708617 1578480555 1720388914 1369983010 1849941324 1885979577 1864021909 1813082810 1939344063 1556855882 1693344859 1582263009 1777127884 1780963277 1680321187 1718123844 1529507346 1631590692 636531516.9 1454052632 1618311295 973228604.1 1710098507 1781132443 1678650519 1765098165 1713960265 1624658731 1527851064 1631069628 1862251910 1708043022 803416753 1477531642 1776907401 1799766426 1607200131 1799583027 1753934981 1634327544 1811914914 764562006.8 628595792.1 351985730.1 337200289.5 451833917.9 845295473.2 1650170978 1494811440 1301731731 1611799123 1399611286 1800085947 1663854310 1285494163 1863450635 1784153379 1724575780 1601612563 1701020312 1135477565 1629642322 1508332197 1795900152 1741047205 1838772980 1579137245 1688592446 420470257.2 733185972.2 1667344454 1661107441 1870980793 1654262536 1764263058 1824358500 1772557413 1643530641 1659359493 1549241001 1550092602 1876975112 1579386735 1958919861 1602587515 1640828163 1518197719 1620153461 1412400429 1544239443 1819453762 765965754.3 482520111 202740485.6 414906109.8 551892652.3 536211544.6 1300295003 1676570433 1689994252 1725133899 2014339239 1752468978 1683209844 1628282715 1637374780 1806817333 1541916371 1820982760 1504781348 1879678899 1664361447 1923481466 1464847476 1673203742 1716674369 1816726787 440449691.3 437662435.3 1470759111 1680179963 1742156152 1775670499 1743336609 1460814586 1728367700 1629804020 1614652124 1587589894 992731677.1 1490203415 1666842552 1823357211 1590349749 1617811658 1653140074 1539630942 1744288543 792237250.4 660573233.8 429583826.1 1339955253 160.8421_28.1 - - - - - 160.8421 28.1 4 160.8549_29.3 0 0 0 1374756.1 4322893.2 2993708.3 5303816.2 4711723.9 0 4433489.7 0 3996399.7 3456800.9 3486644.7 0 5452608.6 0 0 0 0 0 0 5335857.4 4538716.6 0 0 0 3627643 1257756.2 0 0 0 0 2503270.3 3518496.3 0 4631585.7 0 0 4330400.4 4726274.7 5130877.3 2942784.6 0 0 0 0 0 0 0 0 0 0 0 2991740.2 0 1914547.1 1486528.1 0 3868828.3 2955379.3 5618234.8 4565528.9 4699081.8 0 0 0 0 2183557.1 0 2977535.2 3000078.1 3383180.9 4584664.3 3348530.4 0 0 4181921.4 4438830 5862646.7 4549539.8 6992867.7 2942393 5584597.7 3513518.7 0 0 4282337.4 0 3297094.4 2418355.8 4702580.3 4988288.4 4701238.6 3857629 0 0 0 4304680.7 0 0 0 0 3326107.9 0 3488873.9 2881984.9 4909612.8 2370136.2 4546693.2 3498843.1 0 0 4311700.5 4872264.5 0 3847426.8 3461103.8 3839227.7 3579986.2 0 4386809.4 0 8025638.3 4124282 3412453 2966857.1 0 0 3839629 0 3317021.6 4752826.3 3544384.9 0 3231796.4 3533964.2 3565926.4 0 4936562.9 6706395.6 0 4834272 0 2903821 3851669.4 0 3005211.9 0 8635981.8 2764767 3266292.7 5356441 3149884.4 3834155.4 0 4882820 3025637.9 3412517.1 3630134 0 3073258.1 3893837.4 0 0 0 0 0 2933376.8 0 0 0 0 1598257.6 3503365.4 0 4064347.8 4323936.9 0 3153521.4 0 3436273.4 0 4066042.9 0 4306158.1 0 0 0 3409013.9 0 4298846.4 0 0 3043548.4 4947164.3 0 0 0 0 0 0 0 5304402.6 0 3611059.3 4620897.6 0 0 0 0 3530911.7 0 4990200.9 3059394.7 4732737.1 3444932.6 0 0 3632173.9 3865574 0 0 981236.8 3846133.4 2805219 5262974.5 5955403.8 0 5261570.9 4903816.9 0 0 2726915.9 1354262.3 0 0 4568518.5 0 0 0 3008222.5 0 0 3102240 0 3464251.9 160.8549_29.3 - - - - - 160.8549 29.3 4 160.8795_28.5 25040356.8 9779822.6 12125456.4 11656598.8 27315943.1 15289707.2 23814058.6 20025127.6 17057828.5 15244456 22758791.8 18338050.1 20005257.6 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8240886 7815147.7 6437607.6 8040508.5 12331587.5 5988037.3 10482817.2 10018143.7 9153504 60788754 7709482.9 7706395.2 7388598.8 6822607 6428713.2 5663564.7 1123440.9 8256054 7325983.9 23912110.8 6211752.9 21669873.8 13851084.5 12135362.5 8625178.9 9915577.1 34822854.4 4043026.2 15665009 8098761.4 31357933.4 2041857.7 9323656.1 28450656.7 50783652 25654213.7 16115276.1 10065127.1 29289301.2 5621380.7 6081222.6 9166396.9 19872054.6 3307522.4 26417827.2 7971421.3 15856234.9 15560361.5 8025310.2 10643421.4 0 21086495.6 7620082.6 5611960.2 16046472.5 3312114.8 5136246.8 1435465.1 22342178.3 7879186.6 0 20262055.4 1538911.2 2662680.6 0 2452476.9 4764390.3 3758069.2 7573734.7 26283239.7 12182853.2 26810109.8 4162223.5 14107178.4 15425749.8 15428870.2 9826769.2 17261358.5 7852294.1 67215237.2 21124962.3 14157567.9 7682973.4 10239493.7 5407916.3 3013027.9 10428531.8 8035329.4 4704318 41706073.3 16776865.6 9064163 5411451.8 27243342.1 6498939.3 4165612.8 30226498.7 10079754.7 11304951.4 4499120.2 11391564.3 14993573 8379857 3546198.1 8855701.6 6106354.9 33125097.5 3198268.8 3354072.5 8038174.3 19405892.4 11697588.1 11830581.6 6053099.7 1657144.3 4865785.7 905668.1 10478589.7 6471780.8 15639605.1 5406247.2 3397172.8 6114250.9 4535422.9 5434713.3 6935751.4 8162131.4 11955620.1 25590544.4 19405257.2 38002629 12947036.3 4702949.3 4967723.9 3909334.3 17594357.6 11253183.9 8787835.2 6600725.4 1899885.8 15290402.9 20317247.1 7390233 58051212.6 8529078.2 4637076.3 28039386.7 4891902.1 26836550.5 12471330.7 7300821.2 23722366.4 13545206.4 46305391.1 15022654.2 5872279 7134441.2 9879589.4 12848114.5 32917129.2 8276080.9 8985238 4867809.7 2437665.3 2247949.2 4449081.2 3442731.3 22103474.3 8787255.5 14169436.7 12199672.7 15884709.4 16211767.4 17737184.1 2354096 5345180.9 7000121.4 20179004 7574649.6 8723016.5 10398642.8 38309514.2 31299151.5 7711871.5 15803284 31354487.8 20185712.2 5960760.3 5250121.1 11021916.6 15786500.6 51730050.5 6242567.5 20115451.9 9646445.1 49007697.1 6450426 6203510 8882356.1 0 13515898.3 3676463.9 18246938.5 9186065 9932272.1 3085437.3 4369623.1 10361113.3 2906708.1 2451024.9 784942.7 9996870.6 160.9987_23.9 C14700 2-Chloro-112-trifluoroethyl ethyl ether;Ethoxyflurane M-H Unique NA 160.9987 23.9 3 161.0092_141.6 613076.4 248553 412508.2 403687.2 350755 141360.5 117893.7 196239.1 331289.5 332230.4 153845.4 206691.3 296328.2 377778.7 225782 356905.7 385451.9 255278 147143.8 345556.2 305826.1 307372.2 169436 211388.4 393634.6 428481.5 511443.3 166780.6 227270.5 157284.4 221109.1 283321.9 136089.3 252366.7 352450.4 202891.5 297766 234050.1 307492.7 165279.6 290981.6 212899.6 235187.7 243000.5 349018.6 145712.2 330671.4 241957.9 583028.2 537372.7 268097.2 299835.7 368685.9 352814.7 291001.6 203795.9 440599.1 312264.2 229248.7 343116.4 410848.2 207657.9 248258.8 217505.2 492375.2 561269.9 293687.6 293932.2 217849.6 333441.4 183762.3 541980.3 272695.2 340551.1 213827.5 374151.8 233591.6 227418.3 189929.4 266796 181570.9 247845.3 150519.1 346464.5 151216.3 156746 192423.5 119160.1 188353.8 407973.5 226575.7 285768.2 263358.9 358836 309596.9 190522 683916.2 214706.1 291550.3 172827.5 183332.8 233452.8 161178.4 226301.2 233147 548811.5 291423.9 446040.8 349090.1 525222 482944.8 295394.1 392653.3 195566.6 388631.6 406604.7 259401.5 265006.3 317231.6 342946.9 390157.9 245724.5 176890.5 337825.2 169957.6 405871.5 169599.3 213882.6 273389.7 219430.2 157484.5 171466.9 93706.9 311618.3 355441.2 229177.4 262940.8 196926.8 461266.2 352006.3 149376.3 275951.1 253320.5 234120.6 98067.5 447523.8 209280.4 242615.4 216968.5 282059.3 309072.6 189695.4 217943.1 206712.6 242312.1 289245.9 210851.5 304305.2 296733.8 177747.9 223400.6 200198.5 320731.1 226913.7 200378.6 384458.7 199952.1 311505.7 218112.1 266438.6 285227.4 399488.5 522805.3 307044.5 302513.3 321971.6 128760.4 149127.7 691240.5 230908 187120.1 192800.3 282004.1 306098 378610.7 125083.3 365865.7 393151.1 229531.1 305162.9 319679.2 148330.6 203541.8 292534 500041.6 502711.1 382234.1 102789.1 219470.6 307315.9 313160.6 352926.5 399205.5 320137.9 412235.6 265183.8 351140.9 199463.8 69020.5 209304.3 143468.9 252479.4 137145.8 436899.6 256632.9 236090.6 238684.8 421643.9 306694.2 319390.3 282004.9 358529.5 223263.7 312485.6 363961.1 494095.7 149042.8 438974.1 170240.9 105019 101471.9 395973.1 248817.5 236034.6 285270.8 198455.3 409077.4 255921.1 294204 213954.9 301556.9 430850 64466.6 381761 186617.1 325766.7 320859.6 161.0092_141.6 C01127;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M-H;M-H;M-H;M-H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 161.0092 141.6 3;3;3;3 161.0092_30.6 4775004.3 5382435 7272573.8 8317906.8 1116435.8 889519.3 2433738 942624.3 1399323.1 1165310.6 871957.6 2515941.6 1183264.9 2822478.6 2882673.1 1990344.2 2553137 1290702 896303.5 1686183.4 1916062.5 2729190.4 2415699 2157464.1 1817372 7316574.1 10316239.5 1666467.8 3257976.5 1689388.1 3280294.7 2057177.5 1043761.2 2677288.6 2488392 807789.2 1830963.5 2072436 1209958.7 1208175.4 2351556.8 3160947.5 2583169.6 1770054.4 2221680.3 3706341.4 2023192 2092367.6 8332356.7 8308518.6 3282201.5 767365.7 2151008.3 1236538.5 1309334.3 887613.5 379977.1 1504250 1265872.8 1442961.4 1869401.9 364790.2 1452941.7 1792858.7 1927722.8 1752155.2 4429105.5 2103168.1 2281445.8 2514114 310981.2 8541454.2 3048809.5 1770051 2782802.3 3489047.6 2948736.9 3081077.8 4246670.6 2965062.7 592843.8 3198320.1 1640231.4 3358274.5 2715355 2419314.5 2116516.2 1888074.4 2907371.6 6549449.3 4383225.5 1515347.3 6620297 3848468.9 3391231.3 3711493.2 4491735.8 11967596.4 7929325.6 894825.6 0 6635973 4049183.4 1917460 3497949.6 3467124.8 1121322.7 3845755 2472051.7 3305325.8 2423595.3 3205991 2290058.6 2572159.4 2250120.4 1060843.4 1206399.6 1968757.2 1934367.9 1951675.4 1007424.3 712232.1 1094507.8 10488218.1 3544793.4 4869926.1 1543978.8 1941253.5 3180203.7 2321418.2 4235855.3 2360729.6 2957266.9 4086196.8 4579615.5 3606758.1 2331667 892574.6 3387731.7 3058493.9 392457.3 2486957.8 1585206.7 1636434 697477.7 4919904.7 10229671.9 7769010 5100813.5 2977843.2 9069236.7 6880648.8 2446096.9 1248090.6 2090144.2 1858713.8 1784074.7 3705052.3 1968742.1 2445791.3 2716735.6 716694.5 1223322.3 1020051.3 871979.9 679634.9 2432348.4 1967754.2 1407933.5 2006194.4 1929016.4 263251.7 2264573.2 8211167 8427622.5 2186524.7 739570.8 3106798.8 3085430.8 2789149.1 1848679.9 2565975.9 4171504.1 1119747.7 3894343.4 1355168.9 3896231.6 758453.6 3324645.6 2457960.9 2306646 1642095.6 2993952.7 1678775.9 3448167.5 2209186.2 10334229 7282284.6 4205381.8 1491753.1 7097893.9 8807257.8 437272.5 1259386 1085682.4 1666762.6 4192092.3 515056.2 1695850 327364.5 579005.9 648790.4 1938723.3 2858970 4201312.7 2766006.1 2672552.5 3445686.1 2994447.3 2764408 1212933.9 3084672.9 6083246 4826373.6 3100219.7 1010363.2 124975.8 2897769.6 2217449.1 2948133.1 2599461.6 8166024.1 2571337.7 1650239.1 1197634 2836918.6 1756961.5 1354301 1410539 2332656.8 3007579.4 3236156.4 658720.1 7760693.5 8628343.7 3548205.9 7090004.8 161.0092_30.6 C01127;C05946;C07600;C20485 4-Hydroxy-2-oxoglutarate;4-Hydroxy-2-oxoglutaric acid;(4R)-4-Hydroxy-2-oxoglutarate;(R)-2-Hydroxy-4-oxopentanedioate;D-4-Hydroxy-2-oxoglutarate;Allicin;2-Propene-1-sulfinothioic acid S-2-propenyl ester;(4S)-4-Hydroxy-2-oxoglutarate;(S)-2-Hydroxy-4-oxopentanedioate;L-4-Hydroxy-2-oxoglutarate M-H;M-H;M-H;M-H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;InChIKey=JDLKFOPOAOFWQN-UHFFFAOYNA-N;NA 161.0092 30.6 3;3;3;3 161.0244_37.4 2812113.1 0 0 0 0 1710487.7 0 2283874.7 0 2048291.1 0 2177759 0 695747.2 0 1222253.7 614496.3 0 855128 0 633394.6 0 0 1599294.7 3451416.6 0 0 825576.4 0 0 1516624.4 2857284.3 186774.3 418267 1439903.1 0 581123.3 1684229.2 1688289.1 0 0 2335676.3 0 0 1214423.9 1604844.4 4474862.7 1644678.6 0 0 0 0 0 0 0 0 0 0 0 835557.2 838133.7 2444371.5 0 0 650746.8 0 0 0 0 0 2074081.9 0 0 802454.1 0 0 0 1485034.2 3211986 2211872 1056918 1087532.7 0 1396779.5 0 0 4701933.6 0 474218.1 0 868654.7 0 2181519 2416047.4 1454907.3 0 854143.2 0 0 0 0 0 0 0 2136972.4 0 736868.5 4784720 0 2900176.7 1850721.5 1359132.4 517754.2 0 1442264.9 0 0 0 4651947.4 2023994.2 0 1843098.3 696047.8 0 0 0 0 579564.6 833511.4 426566.9 1542414.2 1368360.6 0 2905687 2005090.2 0 0 0 2534420.5 0 641863.6 0 0 0 703873.5 0 0 0 0 0 0 0 0 0 2701311.2 0 1068847.4 0 0 0 856243.4 772397.4 0 1240327.5 0 2896389 2044849.2 0 0 1063562.9 877445.8 1121342 699536.4 0 3382904.9 0 0 0 3011641.3 933444 0 1971094 0 1733176.6 2095903.4 0 0 1196468.4 548477.1 0 573791.4 0 0 1006772.6 0 821264.4 0 5553786.8 0 0 0 0 2559728.3 2451616.2 0 2406998.3 253220.4 0 1380101.7 1011378.3 4864343.7 0 2631144.5 0 1019681.6 2665307.5 296423.5 0 1517957.3 0 0 280552.3 0 0 3011596.4 0 0 885240.8 0 0 0 0 1416418.4 0 0 938423.4 1141785.2 0 0 0 0 0 0 0 0 0 0 161.0244_37.4 C09315;C20414 Umbelliferone;7-Hydroxycoumarin;4-Hydroxycoumarin M-H;M-H Multiple InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N;NA 161.0244 37.4 3;3 161.0455_281.3 13595525.3 10783791.3 9354379.4 9450377.4 8007411.7 6472698.2 6960339.9 7106347.1 6967250.8 7190838.1 7820016.7 5258502.8 8443853 6698045.8 7099704.9 7901477.2 9221870.9 9942402.2 6923329.4 11039304.1 8391554.2 8077043.8 8289389.8 9221880.6 11735555.2 11658945.8 12948232.6 9472454.5 7502790.9 12822670.3 13696065.2 11750173.1 13457066.7 8301708.3 18037501.7 12725194 18742495.8 15083520.7 10129172.2 13368460.2 9028263.8 15886554.3 13638084.1 18950724.1 16639037.4 10164778.8 12558966 11868557.5 12186253.1 16707598.7 11754162.1 6664373.5 13212664.1 8905361.7 12047181.8 8802283.3 8831521.9 8862010.1 8822867.4 9625595.4 8219760.6 4989914.8 10037681.5 5176917.4 9091996.7 16111208.1 9724649.9 6606663.1 14824539 12321936.5 16676155.5 14067242.6 9355980.2 16206301.6 15186068.4 15076283.5 8458428.3 5800879.8 12658348.3 15804967.7 11284113.6 6840786 10388616 12351075.6 10487333.7 9314939.3 11328681.6 11248088.5 7434083 15204372.2 7818180.8 12781020.3 9861944.6 11112390 11923720.7 16896547.8 7629809.6 19072258.2 15102109 7751379.2 8656300.4 15605014.9 9339039.8 5777584.9 9998052.6 5883275 9364695.4 14240281.5 13538674.3 9008899.7 7182130.4 11348757.1 12556783 7578707.1 11318504.1 7746257.6 9806641.6 15178707 12056163.6 12839891 9105309.7 13592475.3 14550327.3 8881642.3 10158692.3 9905623.3 13913476.2 10824819.4 10604313.5 13559672 9506539.7 8236141.4 11835293.6 9004139 9972329.3 5881077.7 8462575.2 0 14036556 16641740.6 8665444 15594377.5 9323507.4 10987641.7 7880750.4 10727505.1 12567827.7 15805834.8 11602653.2 11052987.6 17551814 17547070.1 7137512.5 5788462.3 10586372.1 7795767.6 9854938.7 11052708.3 8646637.7 6036272.8 9804360.3 9184844.8 10050476.5 15580604.7 12588010.4 10238188.1 15350776.3 9957559.5 6107368.6 8994546.9 9804132.7 9266789.5 8270928.3 14386797.6 17208442.9 8563912 10904339.1 4129509.7 14287315.1 12877792.1 8205231.7 7300260.1 7717981.7 12400927.6 16588221.2 9397000.5 9662594.8 11774314.9 8106127.8 13388043.9 9487381.2 7934572.3 17196868.1 14458300.8 14860227.3 10192751.8 12134660.1 16518982.4 16126025.7 12880062 14052718.4 10662173.8 9491770.9 3851108 3007129.9 10057354.2 12842167.3 8452320.3 10563531.1 9355726.2 10277100.7 15753849.1 15779039.6 8598083 6006114.2 14741049 7888265.2 11005302.1 12603123.9 17102990.5 9748719.8 12427738.2 18082642.3 13116887.4 13202937.4 9739357.1 11259471.4 9033153.4 7881083.6 15415757 10251207.3 11438838.3 13358958.3 13657497.3 19980636.7 14656668.8 5998644.4 11678647.9 12406183 10795504.3 8015068.8 9773841.5 8338200 7241795.6 15941059.3 9235156.3 11778109 161.0455_281.3 C04333;C04420;C07366;C19267 Bis-D-fructose 21:21-dianhydride;Difructose anhydride I;Di-D-fructose 12; 21 dianhydride;D-Fructofuranose 12:23-dianhydride;Prazepam;Levofuraltadone;5-(Morpholinomethyl)-3-(5-nitrofurfurylidene)amino-2- oxazolidinone M-2H;M-2H;M-2H;M-2H Multiple NA;NA;InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;NA 161.0455 281.3 4;4;4;4 161.0456_27.6 9299007.3 4930697.9 15550522.3 15275519.3 25075205.4 13319157.3 31891899.3 27707633.4 17428085.2 11829007.4 30249274.3 25035187.8 18276681.7 21804372.7 32398330.6 23019776 21055710.4 14000470.3 10762785.8 15041541.8 16201802.7 25121325.8 30611552.5 29290036.8 13181709.3 16395620.4 16335478.8 30900045 19902400.4 15995940.4 18527770.8 17411516 11025187.3 26205580.2 15854623.7 21119794 13700463.8 16603058.3 29819438 13418782.4 11447033.3 12538257.8 13297731.1 22589642.3 22835523.8 25444251.3 15212111.2 16139863 15485003.4 13713966.6 6599841.3 6889158.3 18849545.3 17953167.8 13952420.9 13725276.4 19964511.7 14003834.4 29526536.4 30049494.8 14994473.7 27503396.3 26527472.8 29183602.2 27666787 20925888.8 14932587 33527918.5 15380297.1 15611170.3 13991720.4 12919439.1 13608284.2 17745717 14612130.5 15777760.4 19431160.6 27506057 14647943.1 17595725.6 16082450.9 38838185.2 15516481.7 26999346.7 29180720.5 21345921.4 13153465.9 22046190.7 14941840.8 19727552.5 28936244.2 12798289.2 13290290.2 22760099.3 13464440.2 23933626.2 14054677.4 12124419.7 11589161.4 5805388 6356730.8 11971627.6 12879005.1 25772642.7 12866678.4 25001619.9 18271031.2 12218984.6 14132454 17930984.1 27537138.2 25827437.6 17953547.3 21194440.2 19371140.8 18777310.8 12507078.4 28314727.8 21636404.3 14345905.7 23758961.7 16084146.4 13579919 13788689.3 13557726.1 13302267.2 12671988 23258995.5 31492318.8 29404398.1 24607142.5 14099313.3 12083785.3 10908202.2 13811743 28487233.1 30282106.2 11179962.7 22565148.4 24442823 31080885.8 12928420.7 27186962.3 22435288.5 17310534.8 32845458.1 20864365.6 21221293.9 9963724.5 5195853.3 14181932.7 8744273.4 25951381.3 23725389.8 25561502.1 22669017.8 15040121.6 29326308.9 15322410 13464283.9 14450031.8 14759893 21008885 14909385.5 12320806.3 19166355.7 14681485.5 13710822.2 25374073.2 32918592.5 32225726.1 16916608.1 24029593 15479175.4 9847043.9 25081274.5 13928116.1 27184263.8 16046534.6 19342863.2 15811399.4 16045458.9 19082989.1 20128082.5 23219055.8 14805693.1 34114123.3 13312923.2 35381376.1 14634203.2 16320400.4 24197667.6 14416515.5 12933479.6 15830595.2 28759965.9 17398168.6 15245816.9 6992229.8 8021844 13699016.1 12898185.2 14406917.8 29512479 29096994.4 26152329 30832180.3 27589898.9 28714173.8 15041105.1 20407885.4 27913564.3 12395198.4 28172091.7 16125150 30402967.3 17094377.9 26949485.3 14608384.9 20581928.2 16598452.3 17748479.7 14878533.8 14175264.4 19201903.5 20154926.2 27095583.2 30723884.4 28054517.9 18315233.2 18372358.3 10393635.8 18087619.5 16930702.6 12571131.7 13999961.3 12562693.8 29551528.1 13189564.6 13362246.3 17634180.4 15718004.6 20489399.6 11426825.8 11011058.8 4507877.7 9611038.4 161.0456_27.6 C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C07130;C07480;C08351;C08356;C10906;C13747;C15923;C19891 D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;D-Galactose;D-Galactopyranose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;D-Mannose;Mannose;Seminose;Carubinose;beta-D-Glucose;L-Sorbose;L-xylo-Hexulose;alpha-D-Glucose;D-Aldose;D-Aldose1;D-Aldose2;D-Hexose;Hexose;D-Sorbose;D-xylo-Hexulose;D-Tagatose;lyxo-Hexulose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;xylo-Hexulose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-arabino-Hexulose;L-Fuconate;L-Galactose;D-Hamamelose;Hamamelose;L-Rhamnonate;6-Deoxy-L-mannonic acid;beta-D-Mannose;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;2-Deoxy-D-gluconate;D-Fructose;D-arabino-Hex-2-ulopyranose;1L-chiro-Inositol;(-)-Inositol;muco-Inositol;scyllo-Inositol;Scyllitol;D-Altrose;D-altro-Hexose;D-Gulose;D-gulo-Hexose;D-Idose;D-ido-Hexose;D-Talose;D-talo-Hexose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;Theophylline;13-Dimethylxanthine;Theobromine;37-Dimethylxanthine;beta-D-Hamamelopyranose;beta-D-Hamamelose;alpha-L-Sorbopyranose;D-Fructose;17-Dimethylxanthine;Paraxanthine;L-Gulose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N;NA;NA;InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N;InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N;InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N;NA;InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N;NA;NA;NA;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N;InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N;NA;NA;NA;NA;InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N;NA;NA;NA;InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N;NA;NA;NA;NA;InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N;NA;NA;NA;NA;NA;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;NA;InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N;NA;InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N;InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N;NA 161.0456 27.6 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 161.0608_49.9 353676.1 311789.3 527672.1 907378.6 0 160663.5 117847.8 655289.6 0 203540.5 142586 60499.3 814884.7 0 1000058.2 0 243656.6 1178009.1 2356157.2 583663.2 217767.3 0 76112.9 507600.8 208661.2 991602 675996.5 829784.7 0 178759.8 238106.6 53759.8 506994.6 276106.8 0 931114.3 511904.5 132354 0 1195801.5 0 146475.1 0 210194.6 391690.2 175348.2 0 0 644023 615863.4 226918.4 1987279.1 2017017.7 836474.8 272458.7 170664.5 118044.5 109519.4 635646.7 252663.6 858738.6 618371 536102.1 265419.3 1047147.3 199735.3 675305.1 245625.1 196373.9 639056.1 333896.3 0 267761.3 209202.3 1020834.6 727710.5 0 223405.3 216021.3 159142.8 269183.9 237260 1088287.4 112592.6 156059.9 1587366.3 133863.2 785652.8 457351.4 265775.1 98578.2 701177.7 472574.7 195964.8 94956.3 626893.9 41826.1 670473.9 591285.1 241995.7 246453.4 402810.5 692240 151123.5 616195.7 473870.9 384390.4 767378 243557.3 830818.4 931010.2 329034.6 1026382.2 0 887820.9 169800.4 229597.1 366625.2 0 241850.9 3141009.1 178459.4 0 456303.2 219469.5 252412.5 544095 1163840.2 559192.4 762020.5 942056.7 338077.2 230949.8 324303.4 176526.3 278259.9 365593.6 277970.1 264183.9 183098.8 359108.3 300644.1 673885.4 218181.2 521607.4 469350.9 548306.7 330236 252515.9 304005.5 370841.9 228565.8 0 479269.8 418294.4 286129.6 234438.8 461539.9 780666.7 186156.7 0 594788.3 0 423438.9 879441 2915004.3 279669.4 314675.7 209751 238465.8 420887.8 288172.8 609519.6 501938.9 251395.6 280746.2 0 268389.4 224800.7 346483.3 229609.2 1575222.9 684241.7 216709.5 889964.2 706511.5 0 338834.2 311928.1 301559.5 0 940490.4 0 0 620399.3 454465.9 365418.8 296340.2 280784.4 456046.4 564684.2 636368.5 214154 202181.3 241471.4 262461.9 205518.5 729041.2 462519.4 1198552.1 0 0 802190.1 116701 695241.4 146842.8 108393.9 65044.5 264554.1 276565.8 0 659080 629048.7 441290.5 525027.2 207164.9 410814.9 639451.8 667316.3 0 2537093.8 808517.3 111941.2 536995.4 1123742.6 130925.7 1261925.1 134563.8 0 1087007.1 280622.5 177270.8 0 280048.6 264325.9 200598.8 261683.1 161.0608_49.9 C04314;C04514;C06205;C06358;C10472;C10475;C10490;C12088;C15419;C20269 cis-12-Dihydronaphthalene-12-diol;(1R2S)-12-Dihydronaphthalene-12-diol;(1S2S)-12-Dihydronaphthalene-12-diol;trans-12-Dihydronaphthalene-12-diol;12-Dihydronaphthalene-12-diol;Methyl cinnamate;3-Phenyl-2-propenoic acid methyl;Isosafrole;p-Methoxycinnamaldehyde;4-Methoxycinnamaldehyde;Safrole;4-Hydroxycinnamoylmethane;p-Hydroxybenzalacetone;4-(p-Hydroxyphenyl)-3-buten-2-one;trans-2-Phenylcyclopropanecarboxylic acid;Eugenol quinone methide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=AXCXHFKZHDEKTP-NSCUHMNNSA-N;InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N;NA;NA;NA 161.0608 49.9 3;3;3;3;3;3;3;3;3;3 161.082_139.6 693624.9 494053.5 266028.3 232057 196312 164773.4 207331.3 289000.8 177193.3 310763.5 286852.4 192372.4 311275.6 208138.8 290157.5 189195.3 175004.6 221532 270101.3 148935.2 170865.9 146733.2 205570.2 108109.5 253302.3 132300.5 225332.1 274559.7 225066.7 344379.2 320481.7 265229.5 215745.2 196255 253519 214914.7 302341.4 296387.5 148752.3 165842.7 214838.8 269709.7 186799.1 163561.5 224337.4 277715.1 223816.3 313490.2 282795 223468.3 142604.5 354459.4 94132.2 293229.7 274888.5 366433 334752 142628.6 110870.4 289307.7 414376.5 314222.1 190606.2 171134.3 302915 169047.3 276381.3 206238.3 226285.3 203354.1 75987.9 210665.8 213472.2 294858.3 286032.8 261748.1 53484.7 223919.5 312362.1 287244.7 398699.6 295230 89250.5 284212.7 327986 135101.6 303689.7 352658.1 124922.8 123941.6 307532.2 301675.1 259598.7 313098.2 367347.6 259854.3 115420.4 275735.6 165797.6 120459.8 292839.8 335288.6 203982 397808.2 214485.8 168371.6 237533.5 240468.4 209017.3 251296.7 407880.1 263567.7 304515.6 192487 440350.9 262742.8 282570.1 89560.9 254770.9 90988.4 214571 288165.6 156808.4 166106.6 262737.6 354033.7 154919.8 345281 246185 348098.4 193652.5 394908.7 138756.7 331606.9 234431.4 263079.5 121908.9 204708.7 151531.7 196418.8 36158.1 301018.3 260943.3 168091.3 176803.8 278742.2 180987.2 330807.8 215914.6 132049.1 134024.1 287439.1 267590 102216.3 251845.2 373871.5 201428.5 168461.4 343532.3 170900 290387.9 193232.1 364981.7 111982.2 234202.2 182445.9 238087 360484.1 140827.7 286529 216323.8 220314.2 98618.4 373212.8 344458.3 209272.6 471935.6 216385.5 176011.2 257769.7 273039.1 256372.8 155794 388319.2 255968.8 263889.4 200586.8 233869.2 147614.6 193679.7 246800.9 180080.8 297368.8 371304.6 196339.4 67455.2 434501.9 308261.9 194935.1 233808.5 215681.6 308647.3 161555.4 200574.9 264702.4 190411.5 172169.1 400352.3 149550.6 124255 333389.5 179106.9 364941.6 315046.9 280805.7 255146.2 448447.7 164061.2 154573.2 139409.3 346682.7 198094.6 286373.7 212555.5 203564.4 282492.7 395888.6 121130.7 343465 97276.2 198051.5 402044.9 267913.9 143412.2 292942.4 175140.1 373720.1 85755.8 297821 200179.3 156377.7 168442.8 262876.5 168696.8 202797.4 264649.7 389998 161.082_139.6 C08234;C08237 beta-Cymaropyranose;D-Cymarose;Cymarose;26-Dideoxy-3-O-methyl-D-ribo-hexose;Oleandrose;beta-L-Oleandropyranose M-H;M-H Multiple NA;NA 161.082 139.6 3;3 161.0972_56.3 253495.9 428763.4 161113 92310.5 321001.3 364338.9 113746.2 181394.3 378603.1 396721.7 628251 330118.7 315932.8 123132.8 365765.6 107600.7 110694.4 524312.7 458868.4 377853.5 202096.4 246981.3 109588.6 209943.9 337142.5 104076.8 129897.9 365061.6 251494.3 647177.6 145508.2 213047 270492.8 164004.1 275506.4 253838.2 228484.6 301337.7 209182.3 490585.7 235669.7 423022.4 393194.3 327571.1 332497.2 399017.7 112330 181659.1 111454.5 70214.4 110961.3 303973.2 181913 674294.2 629149.3 455180.8 205863.7 212110.8 377411.1 233599.5 308275.4 600427.2 416834.3 599428.3 311190.1 287454.9 143648 186335.2 378754.7 453333.5 465557.3 270616.7 300934.2 279055.4 114861.2 350280.2 203715.5 292800.1 190644.1 206251.3 155807.4 161893.5 390495.4 146691 263924.3 131561.9 263467.2 298947.6 238959.3 314690.8 142711.8 156549.8 75432.5 223106.3 191516.9 172136.8 237517.4 98914.5 100886 94485.3 131490.1 114117.3 106080.2 335673.7 160577.3 134456.7 436983.8 191743.6 252681.8 346500.5 338989.2 235065.8 425125 227275.2 219078.3 288165.4 521856.3 278222.6 183985.9 564264.5 144536.2 340437.1 216875.7 103974.4 99305.7 215232.2 417248.8 130211.7 141011.7 283478 586144.9 485659.5 274708.7 327360.2 538892 335280.9 333113.3 0 549398 253379.9 195580.4 367310.4 122097 135364.7 220739.7 193986.8 128555.6 169626.4 138392.7 217699.4 137539.6 123561 697474.7 130135.2 797617 245931.3 180490.1 256577.2 198225.3 223518.7 176526.5 277093.5 153648.2 248765.9 225635.9 624514.6 451067.5 433834.5 224595.4 164698.8 226196.8 143689.6 186822.8 437097.6 136339.3 203678 165402.5 196714.8 283233 418013.3 243645.3 372419 435334 230501.2 193968.8 359581 387800.2 156518.3 217386.5 269000.9 237843.7 301118.2 158223.5 215378.9 375330.5 384871.5 178572.9 178330.5 150473.5 133700.8 112936.5 101953.5 528654.7 397161.1 349352.9 589863.8 424004.4 157483.8 311148.6 547840.6 189741 221696.2 568832 221358 237483.7 379350.8 464219.1 100003.6 204797.9 339049.2 151994 404818.1 122714.8 95731.3 339931.2 331533.2 293907.1 219772.4 288639.7 226475.4 126344.6 310300.9 215785.1 283163.2 0 348437.1 365765.2 385660.4 301675.4 172408.2 128324.1 303380.2 202803.4 0 44526 147669.1 73227.5 161.0972_56.3 C03929 3-tert-Butyl-5-methylcatechol M-H2O-H Unique NA 161.0972 56.3 4 161.8425_28.3 57812125 11594674.6 21387507.3 19426422.2 51651716.5 33784361.8 50722117.5 41417695.5 38218537.6 36054655.1 48350611.4 37424200.3 44225558.3 42703185.1 47713449.3 43244629.4 37565606.5 36631102.7 37834432.4 43061481.8 39040629.8 44134638.1 48699206.1 45152457.5 40256822.2 16117010.9 15290065 39427422.2 33182381.8 39719553.9 38303554.5 40563717.7 37444321 40557478.5 18378630.9 39661466.8 34388550.1 36189951.5 40049907.3 39148369.9 40489845.9 36404774.1 41522576.2 43735600.8 41019049.2 43131879.3 37378634.1 36546305.3 22225370.1 20158621.4 5436541.3 12909169.5 9572435.4 9398436.2 41839606.1 46989627 39084691 40188849 45246687 48374077.5 37930802.2 49395779 45263490.6 45345628.5 41688727.8 40922833.3 41212434.5 45576938.7 40434169 41459143.7 44269909.1 42385952 43473221 43384413.8 12157077.3 12285234.9 39696242.8 41185502 38713251.5 41809047.7 40656742.2 44241696.9 37837251.8 42301876.1 38829979.6 41092036.8 39662524.9 41810415.6 40451057.3 39890904.6 43444331.8 39303362 39151945.4 40616001.4 36450311.7 40441058.7 37583929.1 18903117.8 13950364.4 12117522 10827861.9 11964788.2 14899598.9 41799977.3 34383066.1 41968680.2 39480816.8 43683934.8 35263168 44299649.1 45869557.6 45463354.8 44253954.1 45570773.5 40271106.4 41453256.3 39627908.6 42445216.3 43473057.3 40933588.3 40987182.8 38230419.2 39368623.7 16946301.2 38515672.5 40385418.3 25886716 42231279.1 42766335.2 40574758.1 42573373.9 44149257.7 39126559.2 37760975.9 39983095.1 45550121.8 40433467.9 25395839.4 36751417.8 41492937.1 42929040.6 40415019.1 43180706.7 42305982.5 39369112.7 43280985.1 18357843 14404261.7 8493637.4 11985020.1 13614099.3 26492117.1 50555660.1 40655886.1 36533629.5 38154106.2 41294090.8 44390914 48004768.2 32243761.9 44742679.6 44621305.5 42095125.9 38840856.5 40628739.3 25029471.6 39350787 36769483.8 42098077.9 41218921.3 41911623 38932983.4 39224058.4 9755350.8 21942685.9 41327985.4 40697963.7 45281411.2 39808531.4 39853374.5 42157330.3 40958092.3 39771482.3 41469817.3 37483781.5 36319963.1 43559634.2 37994593.3 44616570 39750638.2 39126480.3 38062156.2 38949529.9 35639815.6 36809113.8 46314736.5 17600328.6 9917000 6538896.8 10011097.8 13461691.6 14063515.9 35681226.6 41764190.9 42557356.4 41729351.8 48667871.6 42287212.9 42994990.2 42006391.1 40424278.7 41992477.6 39094476.9 44302433 38662360.5 47158435.4 42128218 45969375.6 35244959.5 39841145.4 41819423.9 44238500.1 11168098.6 9262967.3 37320453.7 44140842.7 42946015.3 43453729.8 42761871.2 38989885.9 41421388.2 39660311.6 38052361.8 38634576.2 24502782.1 36515330.8 39410746.1 42262665.7 37446023.8 38716903.6 39787423.4 37609386 41659285.6 21785152.5 19101812.7 14773118.2 34744370.8 161.8425_28.3 - - - - - 161.8425 28.3 4 161.8941_131.2 762629.4 341446.5 479718.3 508375.2 764568.1 1124682.8 983445.6 696942.7 502986.6 492194.8 1034970.7 956924.1 869763.7 534833.9 668183.7 0 452776.1 375743.9 680883.3 875750.9 855224.6 823365.4 0 0 754722.3 387398.5 216736.8 680943.9 734174.4 0 625966.8 767909.1 490526.3 782613.6 541548.5 780674.2 565356.2 561889 770085.1 697289.7 0 0 0 763116.2 406305.4 836440.2 790058.3 753219 542488.6 600453 519845.2 671734.8 484158.5 624145.2 458879.9 721378.3 977422.1 639812.8 621201.5 812138.4 658157.1 876008.9 908543.2 772190.2 869807.8 635635.3 965856.2 898615.9 889170.7 978359.9 738665.4 618228.9 833718.5 595951.7 512095.1 439355 809038.3 683006.7 623451.6 816462.8 309055.7 856251.3 946802.7 536888.6 579153.9 793450 384541.9 801095.4 850981.4 862874.3 549330 802859.8 270720.1 576083.3 781289.6 555036.2 557732.1 509995 316737.1 84345.1 195094.2 145757.4 404776.2 701112.1 988797.7 614843.3 889827 355006.7 837703.2 881938.1 671519.2 631216.8 1023215.6 854589.4 457752 811693.6 603885.2 584916.8 816810.1 795966.8 791931.6 772578.1 727854.4 514595.5 671512.8 797376.4 623410.7 803044.3 561759.3 868143.1 302278.5 0 813197.4 766160.6 833823.2 774358.9 826869.5 832906.4 766273 762974.3 559831.6 806507.2 825092.7 321749.1 709667 844016.6 476474.4 407853.1 492336 372572.4 548261.1 408689.2 807043.7 910031.6 99720.2 848267.9 843792.6 867226.3 583755.7 827237.2 655174.2 594653 571241.4 785316.4 640630.1 700238.1 686014 256850.8 596605.7 571711.7 892727.5 851297.2 610148.4 555096.7 371194.1 654824.3 911120.9 649406.4 622237.4 936466.3 628344.1 847553.4 400604 924957.3 914050 411078.4 701500.4 889628.6 889387.6 587319.4 704580.1 611848.8 446379.2 964869.7 928856 810628.5 397480.4 768154.4 469769.3 404817.4 543029 391086.8 771571.7 992557.3 0 669282.4 873323.8 592350.5 882817.5 504843.1 649020.8 836675.3 668762.7 589185.4 637536.5 768158.1 904067.3 794922 829100 847075.6 909501 739759.1 489239.7 339768.9 356534.6 890777.5 911808.7 790209.9 860419.7 854923.5 573211.6 678656.6 391821.1 837192.8 650037.7 545736.5 695054.4 312152.8 340951.1 595880.7 823385.7 843823.6 899779.4 364060.9 392193.5 374951.2 955844 161.8941_131.2 - - - - - 161.8941 131.2 4 161.8941_27.4 12433240.6 0 0 0 0 8654561.9 0 12045076.8 0 0 12328417.2 0 11913929.2 10922672.3 0 0 14496774.2 0 9277349.6 11507559.5 9961791.3 12478652.1 25986037.2 19058620.2 0 5217145.4 11212973 11230880.8 0 22844368 10536856.6 9842979.5 9506503.5 9388752.6 0 0 9093108.5 0 11654347.2 9561242 34476415.4 20876130.4 35872679.7 8797013.2 0 11385029.2 8505264.5 8855982 10014982.1 0 0 1562355.7 1578616.7 1721978.5 1463945.6 32225727.1 1441123.8 13604648 1406995.4 32093303.6 1418183 1397022.5 15691586.6 15533617.5 1386658.7 1422645.8 1387698.9 1392674.2 1361441.8 1416235.3 1452777.6 1375988.1 1396995.8 1419466.9 1530211.9 1551774.6 1458302.9 1458160 1440571.9 28527891.1 13947930.1 15899023.1 1341314.9 14920887.7 1384243.2 26707537.2 1541735.8 15149794.8 26782447.6 1373983 15616471.6 1385060 1392268.9 1410342.8 14259937.8 27647917 1583344.9 1453999.1 1503733.8 1537463.5 1215244.3 1356989.7 1590933.6 1274368.6 1175109.7 1109781.3 1117577.6 1107758.6 13891047.2 18654975.3 1184277.1 1102146 1137331.2 1180979.4 19307996.8 13955604.3 1090394.3 1032199.3 1051484.4 1008199.8 1031632.5 17462999.5 16933631.3 6859973.6 1062818.5 973031.1 13164925 1104234.2 1029900.1 1055206.2 1041937.3 34895653.8 1154555.6 15519905.1 1053936.3 19100045.2 18019874.7 1236439 1013654.8 18573283.6 1048880.3 17203044.3 19244713.4 35234825.8 1054625.7 17067931 1116075.2 1218791.7 1372569.3 1867423.5 1669192.1 1493637.4 31047815.5 14409663 18581601.3 1540752.1 1333513.5 1359807.4 31738790.6 1376525.9 1421610.2 1359891.5 14941279.9 13297591.3 1365681.4 1633306.1 1471327.1 1784999.8 1400691.3 1319589.9 1369639.7 11892105 1372646 1400753.7 1510767.9 1481289.5 1404339.9 15237795.3 25700196 1439440.2 19460588.3 1370316.2 1435416.9 1362402.4 1319012.5 1385831.1 1437285.5 1408074.8 15383694.5 1578843.2 1365977.2 25295051.7 25115946.4 12428991 1347819.8 29646004.1 7487601.5 1606528.2 1568973.1 765501.9 633463.8 757807.4 635586.2 16407592.5 16381948.1 561734 17406701.9 17391444.3 16250009.6 15652847.5 469206.8 420516.9 460348.8 30862372.9 14723057.2 32324394.5 14742633.6 15897414.6 494398.7 538941.2 379015 430054.1 3840341 645698 545548.5 28945864.2 446216.2 18407648.6 409316.4 14576321.5 14561933.4 417876 580384.2 448264.6 726416.9 421216.8 14033515.7 400454.8 610539.5 404079.4 14371694.3 507672.5 730799.8 9466835.8 565675.6 4998309.6 573694.2 161.8941_27.4 - - - - - 161.8941 27.4 4 161.9867_26.4 0 2939573.6 7485913.7 2586260.2 0 0 2661581.5 0 0 5489809.2 0 0 0 0 4448790.8 7083349.8 0 0 0 19655787.7 0 6438866.9 2937484.4 0 0 1447673.5 2022677 0 5607611.6 0 0 0 4115800.5 0 0 3603215.7 0 0 0 0 0 0 2722272.8 16600664.7 0 0 4811077.5 0 3937648.6 8803155.4 7555214.2 3210228.2 2610918 2573702.4 0 9100168.3 9202328.5 10926700.8 0 19569215.8 0 0 6816367.3 0 0 3897475.5 5060665.7 3608688.6 0 0 0 0 0 0 1994967.3 2352413.2 0 0 6633410.8 0 3281996.9 0 0 0 2362258.8 2135968 4780513.2 0 24189160 0 0 1532105.5 0 0 0 6534433.5 0 2237697.5 2475997.4 5207706.4 2807865.7 3090300.4 1137387.6 10658437 806787.8 4018926.9 4423056.9 0 0 3059955.4 3800608.4 0 4921117.6 0 0 18735063.2 16665391.2 11282708.1 0 4929720 0 13736205.4 0 1126549.4 5395619.5 7313122 0 0 0 2034681.1 0 3526460.2 0 0 0 1803197 2943879 0 3658483.9 0 0 19156526.6 0 0 0 5713165 1865182.7 3519847.5 4381126.2 5353978.4 2883658.6 3416926.5 0 0 0 0 0 0 0 0 6329331.8 18258078.6 0 0 0 6331212.5 0 0 0 0 0 0 5830399.6 3231632 947442.8 0 0 0 0 0 0 4775005.5 0 0 2293082 0 0 0 0 0 19318529.7 0 0 5070013.5 0 0 2813603.9 3386468.3 6019950.1 5885246.1 2468003.8 4274775.1 2918394.8 0 6132860.2 1755399.4 0 0 4357312.4 0 17068794.3 15931062.2 3048740.3 1635012.1 0 0 4526939.3 5574951.9 2812955 6575557.7 0 0 2869683 2306317.5 0 0 0 0 0 19709221 2965647.1 20224681.9 3949300.2 0 0 2159136.7 1932564.2 0 0 0 0 5266802.8 0 3399414.2 3084603.7 7461005.8 0 161.9867_26.4 C14450;C16552 4-Chloroaniline;1-Amino-4-chlorobenzene;Nornitrogen mustard M+Cl;M+Na-2H Multiple NA;InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N 161.9867 26.4 4;4 161.994_23.2 3287804.2 1886852.3 2635883.5 2485636.3 3355381.7 3317897.1 6002582.7 4670411.5 2641930.9 5402749.5 2005123.1 7440773.3 1850364.9 6640989.2 1437009.9 7178666.1 7038624.9 5416365.9 975699.4 3472782.1 2490357.9 2756035.1 3411449.8 2600758.1 3627524.2 3078820.4 1717563.1 2729345.9 2515362.5 2903681 5650397 4435542.8 2986929.7 2532846.4 2901079.3 471010.7 3611559.8 4514493.2 3876222.7 1706513.9 614397.8 2419623.9 3444948.2 0 7132684 5630237.9 4517320.7 3862810.5 2406060.4 4823602.2 1405443 2412529 1452578.8 2506240.5 1925067.5 0 2922563.1 3018063.1 2749062 0 2701558 10247148.8 3877809.9 9806454.2 5043073.8 1506073.6 3041281.4 4558080.3 2636318.2 4113844.4 3198942.7 3310854.2 3798456.5 3497175.9 1886741.3 4838431.6 4473639.1 2868122.3 3879569.2 3281792.7 2227299.6 3689534.8 4912476.4 2022435.1 4045402.5 2714580.6 2385376.8 3425210 2874918.4 4360759.4 6363027.4 4155587.3 2774453.5 3857603.6 3154598.1 2519339.7 3320364.9 974971.1 1674637.5 2523154.3 2306655 1722553.9 1834997.6 0 1936459.6 3486933.9 4589782.6 2571708.3 3683040.2 2709238.5 6132565 10580742.1 10184407.7 3176553.5 3403365.1 2275753.3 0 0 4362326.3 2922154.1 5197755.2 0 2932710.3 2496287 1596584.6 3258514.9 3383530.6 2900048.6 2429255.6 2515961.9 4144365.6 3328423.2 3156977.6 3323451 2370596.4 2772200.2 3854914.5 0 3546932.2 3316636.6 0 2710217.1 3392374.3 4222309.4 2532042.7 3582397.1 3850780.1 2015020.6 3535207.7 1920867.2 1470891.6 0 2176244.6 1788945.7 3487069.1 0 7188451.5 6028949.4 1122707.4 3646677.1 2844525.7 0 3991486 5985165.8 3327784.7 0 3067170.1 2361234.7 2673489.8 3997332.7 3891658.6 5566889.9 0 1934480.1 5670849.1 5065511.9 2721745 2847310.3 2376701.8 4940606 3014768.8 0 2778022.5 2684794.6 2217914 1919163.5 1037419.7 6090107.7 9323871.3 3473966 0 3311273.6 1808579.7 3791456.8 1820483.7 4103432 4870440.4 0 2354470 2265858.1 1178628.8 2563758.7 2192570.9 2884403.4 2391099.8 2379445 4446635.3 4094510.7 4860071.4 0 1639192.7 0 8097442.2 3434622.4 2744187.7 3010177 7173824.9 5372395 1953718.1 2680712 2907963.2 2071360.4 3295059.5 2760816.5 6310576.5 8832848.6 2803011.5 3976877.6 2757234.7 2564740.9 2674532.9 2714390.5 1501423 4467196.8 1879533.1 3070851.1 0 3556838.9 2493591.9 2909292.4 3679037.3 3692142.4 8132121.8 4902994.1 2286280.1 2056556.9 4067702.4 161.994_23.2 C00346;C05678 Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine;1-Hydroxy-2-aminoethylphosphonate M+Na-2H;M+Na-2H Multiple InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N;NA 161.994 23.2 4;4 162.0197_26.2 0 0 0 0 1807078.4 1214674.1 1613194.8 4844774.2 0 1800934.7 0 2646529.5 0 3376247.6 0 4101924.2 3423516.2 1891241.1 3417868.2 0 4061594.3 3845795 4097982.9 2770396 3338954 0 0 3248109.5 3136013.2 1340816 2478585.8 5889768.1 3472703 3219884.1 1868154.6 1853425.3 2956298.1 2860424.1 3623328.3 2473117.6 0 2143786.5 2698176.3 0 3283292.1 3783824.2 2159719.5 3887588.1 0 0 0 0 0 0 2311750.1 0 0 0 2875189.9 4677805.6 2756771.7 5442055.4 0 2229360.3 944182 3314258.3 270785.2 3986526.4 3545763.7 2620259.2 2591560.5 3566439.6 2430538.5 714153.1 170444 0 2855359.8 4445515.4 2740077.8 3837467.9 3439898.8 4229203.8 4833481 2698436.1 3489651.7 0 2444137.2 3588269.3 3223997.9 4037015.7 4971072.4 3354744 1560904.6 2439207.3 2930631.9 3538651.3 2502134.6 726146.1 0 1854100 3377140.9 0 1997021.1 4065159.1 4270695.8 3457604.7 2133651.6 5823474.7 1401653 4814898.9 2142912.9 2731103.8 2553600.2 3984870.6 2039222.4 2076961.4 3211910.8 2625532.5 5978378.5 3268676.2 2699751.5 2086585 6158408 0 2932081.3 2141037 1732672.6 5915677.1 2105033.3 5961681.8 2811165.1 1373523.4 2589778.1 3734087.2 2000656.3 2577895.1 2437225.1 402571.2 4408589.1 1845351.2 3728894.9 1553396.3 1594148.1 2501989.4 4724204.3 1814835.8 1110646.3 2769325.3 0 0 0 0 2426938.1 3759598.4 1302243.1 1656179.6 2628566.9 1020341.5 5283007.8 2148403.1 1702101.5 1783191.5 4249679.5 6093338.1 3225021.5 2742739.3 1473489.7 3307800.8 1500536.8 1388721.6 5180868.6 3697498.1 2544145 0 0 3070323.9 2993273.3 2918832.8 3737374.4 4415634.8 4968165 2437671.1 3000625.6 2332586.4 2493982.4 1728419.7 3502058.8 3090592.2 4825066.5 2600937.6 4044241.9 1741182.7 2531361.4 1613760.1 1597534.2 3384635.4 0 0 0 0 0 925310.4 0 3672350.4 6243437 0 4552339.1 1892570.2 1945914.1 3918922.9 3896621.6 4593334.8 2339295.4 2457348.9 1715502.3 3679779.7 1828374.8 2760118.3 1770075.1 7881693.1 1956811.6 6267513.2 901768.2 0 3274372.8 3604649.9 2318640.5 1579612.2 2042729.3 2165219.7 3564034.1 1973476.2 1831233 2593862.6 1066930.6 3922296.5 2399694.5 4953756.4 4203167 2269808.8 2275438.7 1907358.6 2509342.3 1186905.7 685405 0 1960921.1 162.0197_26.2 C06050;C08733;C15770 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate;Ammeline;2-Hydroxy-46-diamino-135-triazine;DIBOA;24-Dihydroxy-14-benzoxazin-3-one;24-Dihydroxy-2H-14-benzoxazin-3(4H)-one M-H2O-H;M+Cl;M-H2O-H Multiple InChIKey=JTWNWNJMNSJYDL-UHFFFAOYSA-N;NA;InChIKey=COVOPZQGJGUPEY-UHFFFAOYNA-N 162.0197 26.2 4;4;4 162.049_141.1 401810.4 416181.2 410280.9 262629.5 326213.5 359739.4 439962.3 500610.1 490335.7 327561.9 496147.3 393233.7 314878.6 494209.2 301566.8 356266.6 470182.6 381255.6 425362.3 259986.9 383251.2 659722.6 717510.1 894316.9 527225.2 381115.7 465311.9 513441 752079.1 746809.9 480352.7 293347.2 865873.8 576897 717709.8 391171.7 607194.4 456736.6 760323.2 753229.1 560553.3 639422.4 453372.1 386798.5 394464 1014410.4 639559.7 543018 769183.3 558974.4 342761.4 209830 374428.2 473564.5 283958.2 453554.8 527981.2 459542.5 320287.1 546000.2 192511.6 417821.5 751630.7 765277.4 713215 492307.8 791835.5 449583.8 669228.9 756807.8 532217.2 278434.7 831785.4 469110.3 294338.7 666859.4 518088 576317.1 795326.1 764284.5 566924.5 559004.5 512225.5 554888.2 439518 466186.4 1007826.4 469671 619401.4 301155.4 424304.7 448864.5 252555.1 689837.4 684190.8 311098.2 424074.9 461858.7 733463.3 321094.6 689425 284528.3 504060.7 428280.2 342222.7 426292.2 592340.5 683272.5 448090.5 724768.9 467481.9 326805.8 610136.6 651559 695419.1 545336.7 437070.3 531284.3 246890.8 350327 958881.6 1070062.1 603490.3 590781.7 605585.8 510858.8 557664.2 586970.4 449739.7 356171.2 416218.1 533984.4 400423.2 487797.5 526575.2 767779.7 242039.4 446911.4 403205.9 387103.3 536148.9 466587.5 548715.5 353244.6 750379.2 577116.8 910244.8 644188.7 234235.3 641606.6 867935.3 536119.6 672370.9 718956.7 606144.7 479056.7 546193.3 613785.9 304997.1 691359 360322.4 293654.4 764099.6 355104.8 347694.2 358871.5 326564.2 709363.2 618506.3 837794.8 654508.2 436440.7 345701.8 641207.3 770544 309319.7 659610.8 446907.3 742276.5 506794.3 370193.2 281144.5 654166.1 434639.7 544262.5 621337.8 479228 331906 511977.1 207438.3 330209.6 620343 273241.1 864351.8 655623.3 440906.6 536583.8 53941.1 631432.4 275659.8 572077.8 559746 362801.5 903716.2 814778.6 645551.9 447771.5 480080.6 497556.9 443042.3 588532.7 222001.2 462829.2 357894.8 612245.6 814509.8 479171.1 381418.5 335866 348326.3 318155.9 422338.3 664257.9 237597.7 372682.1 857723 733000.8 589983.2 871305.3 452067.4 451620.6 726423.9 360970.8 461266.8 909742.9 266581.5 613343.3 395575.1 377108.4 608983.2 558309.6 716653.4 333562.2 313162.9 494600.8 598444.5 681431.8 162.049_141.1 C08548;C17474;C18721;C18842;C18843 Humilixanthin;Methylophiopogonone B;Dinobuton;R1128C;R1128D M-2H;M-2H;M-2H;M-2H;M-2H Multiple InChIKey=RVPIQBBRHBAQKG-UMBPYZIISA-N;NA;NA;NA;NA 162.049 141.1 4;4;4;4;4 162.0772_88.8 214910.7 240055.1 214538.3 263074 368648.3 246441.6 210123.9 189889.4 272713.7 266940 532468.2 181383.2 319560.7 298584.3 355230.8 260386.3 268562.5 202638.7 750619.8 0 460731.1 185287.9 402481.4 224142.5 218803.4 153415.6 550768.9 592325.1 367344.1 120841.2 245899.2 373793.3 268227.5 360985.7 511686 406017.7 202033 452487 157282.7 265419.5 277603.3 520570 366304.9 0 126761.5 289386.7 283707.1 286009.3 298691 451191.7 182832.8 404928 232639.7 171594.5 215102.9 139043.7 390560 284289.5 235095 0 335533.5 794708.8 271364.3 451331.9 390308.4 337606.2 171912.1 378572.4 269493.8 370470.1 494695.9 199574.9 724450.1 304533.5 178281.2 258549.1 254604.2 411171.3 514668.4 390617.9 198692.5 286932.8 505133.2 222820.2 321771.5 402374.7 323461.2 279168.7 316217.1 334758.8 97267.2 157439.1 310249.6 249627.9 338174.3 240575.6 360462.4 144161 312763.3 134573.8 200303.4 36953 484729.8 353846.8 623076.7 288365.3 357715.2 206668.8 511895.5 295942.2 517446.1 363397.3 455375.1 288297.2 465554.5 0 301357.7 0 181076.3 229329.5 334938.6 0 515976.8 162992.6 0 247616.8 517540.1 0 259356.2 407218.8 361158.7 385235.6 379751.2 190328 328693.4 267499.2 295860.6 81895.3 240502.7 440374 237844.3 0 239889.9 324157.5 421831.7 250913.2 109896.5 168509.7 153471.1 334362.8 301605.2 241523.8 152131.5 468850.5 327747.2 342013.9 433220.6 237650.5 601661.3 170340.8 0 0 269500 238329.3 299691.3 278881.3 240034.3 372416.9 315354.9 310845.3 113433.5 256285.1 0 273470.7 572449.6 154093.3 293917.7 383409.1 217628 490263.7 330237.6 0 405646.9 337102.1 216948.8 257238.6 624900.9 236799 508972.2 225987.8 0 519819.8 258839.9 463477.5 278305.3 84186.7 217608.2 70105.4 238310.6 181483.4 375691.8 542115.6 312588.5 380896.6 0 223801.1 204601.4 502067.4 151722.3 253006.5 0 0 392224.2 146379.7 410768.1 320381.6 318085.4 465133.3 261867.8 0 430446.7 276467.9 83947.6 46697.5 476891.5 224296.8 141345.2 374355.6 412530.6 0 270099.3 530685.3 248035.6 335481.7 195464.7 233875.1 482954.2 162182.2 162801.9 413007.7 343458 78346.1 431969.4 472544.4 410663.2 0 375561.7 162.0772_88.8 C10141;C10143;C15478;C15479;C16843;C17580;C20311 Deoxymannojirimycin;DMJ;DMDP;25-Dihydroxymethyl-34-dihydroxypyrrolidine;D-Fucosamine;2-Amino-26-dideoxy-D-galactose;D-Quinovosamine;2-Amino-26-dideoxy-D-glucose;Deoxynojirimycin;Moranolin;2-Deoxy-scyllo-inosamine;NN-Dihydroxy-L-isoleucine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=LXBIFEVIBLOUGU-UHFFFAOYNA-N;NA;NA 162.0772 88.8 3;3;3;3;3;3;3 162.8008_28.4 27461943.2 6045946.4 9201783.7 10227528 25591908.3 16789742.7 23652807.8 19735642.5 20038285.6 15417022.2 20658319.5 18489924.7 19882006.6 21945888.7 22028101.2 20651939.9 17097038.8 18342363.1 17298753.1 20120297.4 20452659 19232517.1 22737742.7 19513897.5 19996550.7 6448650.1 6999525.9 19911450.2 16172155.3 17547139.6 18142691.7 18663792.4 15696749.2 20151909 11051719.4 20313489.3 16808280.4 16333897.1 19362961 18041966.4 18767385.2 15285139.2 18061292.2 19794382.4 18700268.9 21522808.1 17265578 17445683.9 11253666.1 9447674.4 1547401.1 5200128.9 3627712.4 3458599 18173520.1 20231955.8 17448506.1 17341203.1 20619379.4 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18145943.9 16843405 19369604.5 19478360.9 23090131.3 25273581.4 16496766.7 21611625.5 21644852.6 19979664.7 17162466.3 18873857 12448686.3 18886038.4 16643335.6 19837880.2 19416863.4 19962694.4 18238777.7 18476119.8 6773454.7 9516962.7 18584768.9 19357940.4 19564567.2 18375031.1 20520280.5 18467427.2 20392479.3 18896671.2 18024188.1 19451032.8 18128333.5 21215483.8 17781792.7 23515858.3 17514055.5 19592692 16761755.6 17938465.7 15752826.5 16454954 20289322.8 6867682.1 5342830.4 2539379.9 5236331.9 6705716.7 6559285.7 13762341.4 19397959.8 20404210 19635072.2 22933023.9 21516487.5 22213599.4 18712956.8 19819776.6 20158689.9 19617964.4 21177993.5 18994341.3 22374290.6 19542907.2 21984791.2 17365861.8 18878865.1 20348362 20887141.3 5424007 5056685.1 17637682.6 19075971.9 20404640.7 20208507.2 18929922.3 17939177.2 19242565.1 18433901.9 20070769.2 17820366.5 11146732.5 18023200.4 18273000.3 19527817.9 16673143.6 17430813.3 18271245.7 17413794.4 20393704.6 9643113.2 8551353.5 7220329.8 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6498941.4 18680561.7 6842491.5 11024809.8 6525545.1 1321781.5 727670.2 1853904.1 1698248.2 1221528.2 903095.1 7190051.4 586357.8 13679517.4 5493855.5 10973792 300964.4 15179873.1 9622320 7019201.2 6667369.8 5488755.2 449541.3 5446751 659467.9 929181.7 564723.1 6107390.8 10796274 5574680.1 10468547.6 539497.9 800190 594927.2 912611.9 608699.2 596014.3 5701879.5 11247189.9 601390.3 563429.5 11403161.1 564960.1 457162.5 5545959.1 586722.2 593509.4 650777.8 390482.8 5239501.7 4556989.8 5626231.4 502128.7 494214 11395127.6 634623.2 1160746.8 827658.5 1246523 2592102.4 3068209.4 1424108.6 857466.1 6426815.4 6512065 368796.4 626276.3 805086.8 925517.6 5356854.7 650377.7 6254927 695308.1 558152.9 14316134.8 668150.1 630186.4 6436414.8 6616756.4 6608223.7 472686.6 2242343.5 1998715.5 1433635.3 1364376.4 667106.6 7572902.3 582144.8 10038337.7 11651849.5 11157854.9 16151142.4 11177983.8 804065.7 5030169.2 10952770.9 6838141.3 5433622.7 574304.3 5477284.6 876855.3 641034.7 1019073.7 1132306.6 811244.7 723721.5 162.8934_18.5 C20318 S-(12-Dichlorovinyl)thiol;DCVT M+Cl Unique NA 162.8934 18.5 4 162.9126_22.5 54951889.7 22679115.8 33582672.8 33818410.9 43094610 43401455.4 45135274 38653535.3 43734965.3 38157952.9 51847570.6 48571175.8 44594512.8 40482682.8 45484664.2 45902125.4 44935873.4 40147564.6 43795658.2 42715107 50955484.2 42572824.7 37506803.9 50898212.9 47328838.6 32107935 31410226.8 39704232.4 48670474.4 46829299 42297630.6 41844165.1 49118111.7 40926663.7 36293996.2 43043121.7 42972784.9 47132136.5 43061680.2 41766007.1 45798129.9 41045320 42674135.4 39397330.6 39589415.4 44490211.3 44148185.1 38726842.1 31423304.4 29841316.3 19505509.5 23457592 33391033.5 30127102.5 41941549.3 48143442.4 45714725.8 44294845.3 47668417.6 40131677.2 48365312.5 48387254.3 48725386.3 42356274.8 48148883.5 49868858.1 43183873.2 48152226.3 53319674.5 45224521.9 42535030.8 40761865.2 43283984.8 47190486.6 29392243.9 32272308.6 43565257.8 47857415.4 43418327.8 42018079.5 47207448.2 49402109.6 45823296.4 43862067.4 44245397 41057445.5 43695296.1 40260851.1 39371032.4 39513567.2 47373561.1 38558422.4 35930947.1 44648375.1 41666099 41698819.1 40769397.2 28096612.5 28228400.5 21352653.6 29731055.3 33041775.7 32693718.3 44108222.4 43773593.6 43335454 43830862.2 40866194.9 45358649.1 43441281.2 46615315.7 44552687 47488847.2 43247288.7 45808261.4 42142962.8 48296564.1 43946957 40686899.6 41563081.6 42101946.9 48138587.9 42860718.1 34804122.2 45775990.3 42333975.2 48086934.7 41230339.5 44580463.9 41378658.1 41618997.1 41138201.8 45722543.7 43586669 42307563.9 44586795.5 43590451.4 20785481.4 42970786.2 43272287.6 45091041.1 41686848.1 40644929.5 39695783.5 46590952.2 53396872.1 41210539.6 45091299.2 33616253.1 21456751.4 33984619.8 21915936.6 41914626.5 39669694.8 36497193 41290907.5 42237909.7 38978602.7 35403849 45361931.7 37001929.6 43041873.8 45089641.6 45997183.4 53360436.1 40012695.6 41098709.4 44525614.4 48020907.2 48137768.1 45673630.8 48014155.6 48275859.1 39393969.1 26517181.5 47346931.8 48591640.7 47473300.9 42024276.4 45345108.6 47458865.5 43132302.6 42320067.2 45078343.3 40117532.3 41288410.5 46033012.9 39621918.6 51111354.4 46283929.5 40879983.1 45706851.2 38466857 41320823 45733889.8 43536998.2 45323451.2 28532484.4 24181552.4 24347294.6 31330461.3 31795973.2 47550101.1 47354265.5 48652998.1 45015477.1 46114473 50215727 48338040.6 48328240 46411010.6 47174741.3 45096599.2 46962850.8 45642227.8 48656816.3 42189380.4 45688468.1 43779149.1 46588808.8 43736071.7 47599085.8 33137679 30822984.6 46005165.9 43748182.1 48209161.7 46668999.7 45522988.4 45732632 44938946.6 36039217.9 40441160.9 42199499.5 21288037.4 40430993 39243783.5 41910777.8 42213571 42959801.1 44105368.9 42128576.5 39199740.4 31046393 29361236.9 25329798.8 41117075.5 162.9126_22.5 C06899 Chloral hydrate M-H Unique NA 162.9126 22.5 3 162.9299_117.8 634103.6 244249.3 221122.3 222494.3 374186.9 495344.4 427872.9 466192.2 282957.7 398357.9 332800 246118.2 444557.6 302373.6 422727 439714.3 375068.3 481898.6 464276.9 355640.3 375469.5 368723 442407 372919.4 459704.4 334861.2 298242 280062.8 435231.7 271954.2 230003.5 387391.2 244540.6 297213.9 262769.9 380304.9 270238.6 354762.3 263829 460104.3 282175.4 314585.7 567096.8 341107.1 437898 373977.1 472074.9 461233.1 295465.3 293284.2 290329 296762.3 207036.3 243514.5 287772 334671.8 334125.4 339683.1 334664.7 426791.2 398616.3 325025.4 324134 295571 418916.7 483852.2 340310.7 444395.5 306277.5 444070.4 156024.9 460943.1 433509 376660.6 296685.2 280080.5 458187.7 332314.4 501940.2 413675.4 366022.9 466698.5 475834.5 476638 420819.3 455278.3 261794.1 502789.5 411740.4 499162.3 388735.1 416133.5 319249.7 143422.9 358653.8 325597.4 494704.5 127998.9 304099.7 280515.7 164120.2 230289.9 246075.3 440506.3 265778.2 320564.9 480593.8 445385.1 446693 460703.4 261611.2 456805.2 470912.8 463619.9 500279.4 338088.3 324802.7 371975.7 288187.2 275104.2 453976 303074 330995.6 289636.9 451633.8 367842.4 448197.4 430138.3 430828.7 431688.3 391613.4 342071.5 380575.8 279270.1 371245.1 549553.6 431229.6 424168.3 163234.2 358149.5 469875.5 385460.3 403005.9 459274.4 525212.9 193993.4 277176.1 271238.9 293588.7 232848 310801.8 296573.8 440353.1 440954.3 291145.6 347955.4 470881.7 211161.3 449467.3 468639.9 298320.4 266743.2 377910.5 430765.7 359869.6 303821.3 447871.7 182585.3 175158.8 296209.3 443241.5 310227 473504.9 263892.5 312167 490461.1 394591.2 445979.1 360402 315919.7 293095 321184.6 513141.3 479614.7 484649 366225.8 527892.4 478719.7 284567.5 352952.4 502360.5 479626.3 465217.8 499797.1 359893.1 338440.8 273863.5 363700.3 192545.9 265819.4 281959.3 267197.5 464134.6 420367.2 354924.3 342552.1 415636.7 430051.7 489070.4 262049.7 465437.3 273269.7 437102.9 447116.1 356592.8 502872.9 463686.6 312489.3 487942.5 403702.8 314907.9 320992.5 263542.1 190160.8 454313.9 483896.1 237608.4 469928.1 347022.8 320416.4 445361.4 230610.7 363285.5 519015.1 353011.8 460848.8 390645.4 469502.1 152105.2 493655.1 421895.8 271511.5 478780.9 263033 244369.6 258389.6 475625 162.9299_117.8 - - - - - 162.9299 117.8 4 162.9572_25.9 2602989.3 24888875.5 3828617.6 4231043.6 0 1981297 0 5794193.2 0 2478554.9 0 0 0 0 0 2650358.4 1413204.4 4242736.7 166475.8 1546787.7 0 1602134.2 0 0 0 4183220.6 3729223.8 3830229.8 1283521.6 939027 0 3403189.5 1102609.1 0 0 0 2083039.6 0 2041546.8 0 0 0 913991.8 1429863.2 0 0 1479283.6 274516.8 4703259.1 3846583.9 22016450.4 26534242.8 4425742.3 4375977.3 0 1741530 0 713035.2 0 3816955.4 1619842.4 0 0 504612.4 0 0 2911920.7 0 0 3259698 0 2455313.7 0 0 3900581.4 3608673.1 0 1073792.1 2687966.9 3085101.9 1585076.5 2409581.9 1094331 2167672.3 0 385501.7 2276202 4460367.7 4233925 0 0 4597699.6 1830689.1 0 0 2742974.1 0 3564776.8 3076794.7 22342774.3 19986356.2 3607942.2 3339637 0 0 0 0 0 0 0 0 1185515.2 990639.9 1160958.4 976640.3 856618.5 1775361.8 1255796.4 1452602.2 526106.1 2656546 0 2185173.5 3782326.3 0 3593731.5 0 0 0 0 1436583.8 0 2358646.9 0 0 0 2024722.3 0 1638858.5 0 2289074.6 0 0 0 4459887.9 2600596.2 5337201.2 5579846.3 26111424.8 19613809.2 3445589.6 3808701.3 2714042.2 0 0 4315204 0 0 4576697 0 0 4044215.5 0 0 0 0 0 563270.6 0 0 0 0 0 4344304.4 2537974.2 0 0 0 349721.9 0 0 0 354114.5 0 0 0 0 2904636.7 0 0 2890933.2 0 3472448.5 2075861.9 0 0 5021148 2937017 21401732.6 23796094 3545960.8 3686490.4 1342374.2 3283735.6 0 0 0 0 0 1405720.6 600325.2 0 0 2040778.5 0 0 2661628.1 582324.4 0 0 2851409.9 3185244.1 3268433.7 3583371.5 2299315.9 623785.5 0 0 0 2884739.1 0 2065468.2 0 0 0 0 0 0 0 0 0 2137657.9 1333189.2 3778003.7 3231445.2 20394469.4 4008894.1 162.9572_25.9 - - - - - 162.9572 25.9 4 162.9681_71.1 110500466 21734407.1 19082695.5 18683860.9 73707243.9 79548345.6 73266123.2 75602886 74699450.1 74734990.7 72570958.2 72750575.9 72594586.3 71749603 69949935.8 71054178.3 74129024 74508500 74151322.3 72874153.2 72136230.1 73322202.5 71050032.7 73005567.3 72337980.5 16760940.3 17218379.3 72206072.4 77820234 74934903 75275018.2 74042992.8 73159138.2 74658277.4 49843199 76623331.2 74764779.5 76491818.9 75373811 77237802.1 78586990.2 78749877.4 77624136.9 80229518.2 79070987.4 78424645.5 81980034.8 80709878.2 16344117.5 16725517.5 14731762.2 26478682.5 10668823.9 10830851.1 74268310.4 72773944.6 77614715.8 75875448.1 73933149.1 72426883.2 76467103.3 72521329.6 73147459 73620712.9 77820147.6 75978462 76992616 73927894.3 75544919.7 74880215.9 74999022.6 72620257.2 71959762.9 74481083.3 10838812.2 11437547.4 77367344.3 74622227.5 77818833.4 76381891.7 76947230.2 76542107.9 75621104.8 76858860.6 80137731.8 75981759.2 75896448.4 78148207.5 76814095.2 78094449.3 76094083.7 78587492.9 75872680.6 78442055.1 79619120.4 78074486 79386356 14938204.2 15106102.3 28279781.8 12851747.9 6486809.9 6769921.2 69109260.3 73215990.8 70947007.9 73219546.2 73165809.7 79257855.8 71608548.9 74412845.4 73090138.2 75969466 73203227.2 76199677.5 76730956.4 75727498.8 76836735.7 74639216.5 72835946.8 77371484.6 77113677.4 77298881.6 9260275.9 76379454.3 76712176 71628238.9 77249042.5 75487936.3 77355499.1 75422482.1 76824791.9 74656118.3 74789131 78577533.7 75147150.6 78086846 71096290 79985401.7 76698637.5 78297825.5 80081248.7 78826955.6 78542462.3 79692537.8 75236652.1 7199391.9 7762261.5 40452499.7 14719129.7 14350996.3 18184550.2 69252041.5 74233464.7 68052913.2 72764958.3 75178558.9 72593999.8 72791026.7 74854534.4 72247638 72426972.5 74128018 73471307.4 75276928.6 68858414.4 77391103.5 77558550.7 74886031.9 75899694.6 75420558.3 75305989.2 78061860.7 15005131.2 18493476.3 78429160.5 77083411.5 77670168.6 78868444 79389409.1 78323409.3 76872827 81280749.4 80905060.7 79679465.7 81566643.8 80255241.1 78681329.1 79824278.3 78470749.5 80969209 83464994.8 79222017.7 83819127.2 82832742 81456473.9 13951396.5 15240122.3 15777503.9 15595583.4 16527978.9 16818957.9 77727033.8 75291632.6 74617969.1 75646175.8 70677797.7 75900021 74903388.7 72305058.4 74821464.4 74934207.9 74909690.5 75154923.7 77584365.7 74865489.4 78568666.3 75695877.1 78875676.2 78671762.4 77411729.6 74633302.4 14071903.8 14165363.2 76854438.4 79443055.1 76854943.9 78047507.6 77921464.5 80326393.6 78116173.1 78983298.2 80913058.9 82164693.5 74884517.1 81032524 82665707.9 79140995.7 77874860.7 82378058 80295558.6 80703400.9 80871004.2 18217747.9 18577742.8 19258904.3 84855216.7 162.9681_71.1 - - - - - 162.9681 71.1 4 162.978_38.8 0 0 0 0 0 1426941.1 1443673.4 268698.4 2443408.4 1682630.8 1483001.8 1365021.5 413815.6 1404228.8 498603.6 521817 930760 1508607.3 1562967.2 922250.6 519946.1 675685.7 588056.3 2808135.9 1165166.5 0 0 1914558.3 2430323.2 1056221.5 1652882.5 656204.1 728753 871876.8 1317598.7 487965.7 1873161.3 1955541.1 2090871.7 804684.6 1153247.4 1108333.8 1280272.4 798377 1439859.6 521650.9 1369650.4 2186225.8 0 0 0 0 0 0 774918.8 691963.9 869163.2 743604.2 1696497.9 1067485.8 1322080.7 1232291.7 1434171.7 889616.8 1664590.8 900736.1 1396670.4 894478.9 1724370 1481884.9 1121623.1 797699.2 1174466.8 1846365.5 0 5272402.4 915453.9 1449749.1 1114233.9 1147883.8 1608275.5 892821.8 764736.7 630519.5 1139320.4 1257668.2 575200.7 621202.9 775407.2 519514 899378.9 2353470.6 1669105.1 1517230.7 1337468.7 987982 1097802.4 0 0 0 0 0 0 1114416 1577256.5 2071476.4 1048257.2 812697.8 1039163.6 1119889.5 955583.1 1559832.9 720445.9 1055088.3 1404406.5 817701.9 1539094.1 865696.4 868393.4 807009.6 0 1043011.6 1082208.8 0 1289274.3 1004638.4 964697.7 973698.2 872333.9 1457498.8 928046.2 2314365.2 1390110.8 1012754.3 1557061.4 1509798.9 1664864.5 297327.3 954221.1 846449.7 0 1199968.5 1448241.8 1850864.3 400380.5 1099236.7 2509456.5 0 5546192.3 0 0 0 0 1044033.7 926084.9 1185884 763462.4 0 0 1055063 1452566.3 655265.3 622972.7 690018.5 1576858.6 1191768.2 735867.6 888101.9 991221.5 898263.9 795794.8 1080961.3 1638438.6 0 0 1012986.7 1042895.2 1247876 2661421.8 1944232.4 1234760.1 497278 1360947.9 990926.4 1908594.6 0 1500296.7 0 789681.4 962002.8 0 793807.9 0 1567367.8 1168331.9 1118151.1 0 5220147.9 0 0 0 0 565215.4 2214581.8 2451175.1 2451816.2 1082904.5 318565.3 613695.5 2767571.3 1944928.3 1118195.8 594568.8 622620.2 945627.7 1388897.6 1108008.6 1358371.6 719458.7 1154441.9 1577087.2 1393617.4 0 2894106.8 0 0 3092021.9 692597 1766677.2 1654461.7 673273.3 901902.7 655148 454171 7198.7 716246.2 874088.8 0 2236727.6 613521.7 752758.3 1230619.2 0 0 0 0 0 162.978_38.8 C17941 2-Oxo-4-phosphonobutanoate;2-Oxo-4-phosphonobutanoic acid M-H2O-H Unique NA 162.978 38.8 4 162.9958_24.4 2930126.8 1912995.9 2870307.8 3092567 2921673.1 2803671.6 2947109.7 3061233.9 4481594.6 18867217.7 4711498.1 3327798.8 3257153.2 2956364.1 3405419.7 4157620.3 2716579 3296225.5 12663762.9 3094314 9809357.1 2932559.5 1816244.3 3514524.1 3029420 2191865.1 2175270.8 10200523.8 3095798.9 5024296.8 2881782.2 2799846.8 2910650.3 10224087.7 3230912.7 2692989.3 3160615.1 3054101.4 2953192.8 3625737.4 3157559.8 3077717.7 3343695 3363072.8 19009802.7 3293467.5 4696815.9 3081982.4 2176274.1 2101622.8 2009010.2 3662607.7 1176923.5 712513.2 4672571.7 6717258.3 5996538 2576962.6 4777111.8 1388866.6 2607919.2 9063551.2 9626773.4 5019199 3236418 7404222.8 3929570.1 2425203.8 6589432.4 13825663.9 5631843.6 3844432.4 1746617.4 7622384.8 69654.7 1106588.8 3744534.3 5206902.7 8835864.2 6127503.7 3062974.2 3554201 3888151.6 1647721 5737184.4 8693589.9 4462163.7 1250497.2 1504030.4 3703986.3 5774861.9 2703672.3 3697230.5 5051756.3 1846933.6 5432798.5 4674052.3 1071822.8 0 0 741738.7 1090374.8 1015088.9 2714834.5 6090398.7 3298030.9 6813701.7 2728262.9 3558609 4236057.1 3872868.2 2161531 5111141.5 4511525.6 21759578.1 4937643.1 3464879.9 2850527.7 3398038 2535571.2 4995044.1 3171666.7 2829970.4 1517920.5 11895121.5 4061621.3 3184576.4 9429942.5 6474454.5 3623747.5 3284918.2 7740692.1 3102734.8 3062437.8 1269059.4 2425313.4 4795692.5 0 604100.2 2554910 1821292.5 9488537.5 2224282.8 3898833.2 4092149.5 5108960.7 2448835.1 3413282.5 2576198.7 3537037.6 2795933.6 0 2852337.8 3807502.5 5774545.3 2399412.7 4821726 5847181.3 158904.6 4045909.4 1798723.8 1986575 2666990.1 6137234.8 5555590.6 11208068.8 3370790.8 1367914.3 1181406.7 107416.5 4441597.5 2822141.9 4932484.6 1408616 3369008.6 4084936.4 5056166.2 3979216.1 19476152.5 1808565.1 7416322.8 7635717.2 4419301.1 6382725.2 3195636.3 2307327.9 6311979.4 3623297.1 11814376.1 3196638.6 4449758.9 1884378 2863820.9 3429764 8352502 2209542.2 2270028.3 1440495.6 0 0 99594 11342515.5 5110348.6 10436409.3 5738845.8 3506025 2649576.2 4746217.8 5019986.3 2428615.6 6204400.6 1834807.4 4632684.8 2890325.1 1648150.3 3090809.5 10703275.4 7054651 3325359 4973173.3 6544314.6 5478427.2 1026414.8 1245684.4 2654559.4 4043138.1 14179446.5 3546636.4 4767002.2 2855060.5 14160455 1854481.9 4737103.1 1871665.9 0 3052415.9 0 5891436.7 3004823.7 3223797.4 3986310.9 2745255.7 3033418.5 1689253.1 162926.2 1284468 2924022.4 162.9958_24.4 C16472;C16473;C19265 3-Fluorocatechol;4-Fluorocatechol;Methylthiouracil M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA 162.9958 24.4 4;4;4 163.0061_117.8 729053.8 354824.2 278439.9 159672.9 432581.4 416816.8 467854.6 427843.4 472893.3 371323.7 333634.1 184172.1 400368.4 250248.7 371377.3 446356.6 509992.3 467464.3 417825.3 264779.2 340107.5 394300.1 317581.9 394432 335614.9 283733.8 267170.3 361523.9 398892.4 253438.4 244752.3 389174.3 385878.4 473926 351920.3 248545.7 208454.6 426388.5 356025.5 382443.1 325438.3 226286.9 455981.7 460676 503289.4 441144.6 467055.4 340288.8 201748.3 288295.7 350686.5 242985.3 174782.6 203286.8 486105.1 348601.6 121882.9 492142.8 315517.2 300889.6 435692.1 354540.6 463587.7 441091.8 342526.8 365927.6 191684.1 221643.8 432029.2 433150.6 472615.1 346181.7 384187.2 480069.1 311727.6 240840.3 362623.5 493223.1 305487.5 364808.1 381515.7 469311.4 321097 483164.8 400029.8 456165 484634 455171.1 487405.4 498549.5 349242.1 171353.2 386422.6 206449 368563.2 461098.5 460366.4 340654.5 283753.1 280736.2 163319.1 231136.6 231804.1 458356.8 274706.7 145427.1 485555.6 364240.5 409878.9 462964.6 469734.9 496781.5 375095.9 459869.5 421370 491169.9 254901.1 343041.8 327552.3 328432 247659.8 219218 450245.9 255684 398291 239953.3 423777.6 358419.1 350659.1 347730.7 324726.9 502576.3 516663 342640.5 397884.8 434445 335898 230020.3 486260.1 504460.5 546522.1 364537.1 529250.4 405604.8 395580.2 415972.3 315528.9 333118 206969.2 339060.9 262834.4 241412.2 405786.4 302581.8 396999.4 411722.6 346221.4 432469.8 239026 424061.6 427787.9 408868 386533.8 411958.9 461234 247939.3 465956.7 515640.5 425852.1 85382.2 407961.8 319817.5 435965.4 212708.6 256399.9 458716.3 332468.4 321213.6 470781.1 250899.6 408796.1 467345.5 444934.7 475882.7 429219.1 453270.3 446245.7 340342.9 436229.9 425107.3 431068.7 485047.6 448269.6 495255.6 516719.4 331404.1 162092.7 116875.4 255650.5 299210.1 263078.5 246075.3 455173.8 285830.8 301433.1 439570.2 424838 403842.3 432238.9 162072.4 429824 269404.8 459198.4 337179.5 307824 466756.7 336520.7 444657.3 509098.3 181120.2 496856.4 305100.8 293770 182405.2 429333.3 488422.2 437491 291803.1 438054 321426.1 474392.2 443406 478158.8 480172.5 491235.5 390894.6 491570.9 477159.1 174205.8 488472.3 472658.1 336429.3 465625.9 251076.5 248634.9 229069.3 429021.6 163.0061_117.8 C19207;C19365 4-Chloro-ortho-phenylenediamine;4-Chloro-12-benzenediamine;4-Chloro-meta-phenylenediamine;4-Chloro-13-benzenediamine M+Na-2H;M+Na-2H Multiple NA;NA 163.0061 117.8 4;4 163.0248_166.1 0 4450934.5 3664325.5 4168397.8 4949715 2978063.6 0 0 4117162.3 0 5612902.5 0 0 2447388 0 3334889.5 2949812.2 0 0 0 0 0 0 3821299.4 0 7568792.9 6562356.6 3121225 0 7433321.2 4838983.6 0 5681335.1 0 0 6169634.1 5638183.5 0 0 7485672.3 7042663.8 4645169 0 2323168.8 6688957.9 0 0 4039968.7 8468138.7 7922309.3 0 0 4783934 3581336.5 4374947.8 4214252.5 7003131.7 2291967.8 0 9979971.3 0 3561907.9 4208011.6 3094946.8 0 10927499.6 0 4948896.3 0 3717701.6 5740962.9 6249355 0 0 4954117.5 4247013.1 0 0 2788962.9 0 2944897.2 0 8662763.6 3499341.4 3583506.2 0 3910075.1 2985675 5620420 6130049.3 0 3737790.3 0 0 11618799 4689109.4 5162963.4 5278033.8 7973610 4700019.9 5509593.4 5394844.7 3846319.7 3948985.3 8517641 4965216.8 3692056.1 7456514.7 4671273.2 6086971.4 0 0 12054991.6 2886416.8 4843694.5 0 4511914.2 1737366.2 0 6765775 6976247.3 4308848 4409468.3 4028183.1 6947336.4 0 6509273.8 4324056.2 4038429.9 6997587.3 3892896.4 5122945 3947845.5 6073028.7 0 6178286.4 3207849.1 4652966.7 0 12246690.7 4137587.3 12824642.1 3788770.7 4626622.4 4598913.9 0 6201026.1 5551033.4 5115594.2 6476383.6 4837547.4 4171847.5 5459008.7 3446194.9 7720844.6 5817468.2 9789915.9 6066723.9 6750265.1 2372841.7 8054074.3 6679618.6 2548870.2 3370403.8 3302567.7 1869602.9 5267953 5661945 3986427 4508263.2 741321 4691325.9 6693216.1 3131684.4 4903379.9 5901020.2 6298034.7 0 6283519.7 4679112.6 6054408.7 5072650.3 12869291.8 5945036.1 4149158.4 3008649.6 10168882 4011604.4 0 3314810.4 6687999.2 3715515.7 7250082.7 3512037.2 7406912.5 5709356.8 4272726.3 3214306.1 7388007.2 4598784.4 1790210.8 3933419.1 5626139.6 234998.4 7488665.9 6202533.4 6710379.9 2856028.9 7987424.3 4032804.7 5396666.8 7004812.6 1390249 5270046.3 3440394.7 3812591 2878342.8 5992799.4 7568497.4 6996703.9 4104770.7 7606726.1 5686479.5 5709903.8 6271778.2 8008784.2 8875165.5 7099858.3 4591560.3 6584280.6 7134389.6 587862.3 7455764.7 2656388.5 7611226.2 6525598.6 9184975.2 3803906.1 3461663.7 3290424.9 0 6523694.6 6956884.7 5998748.4 7274536.7 4870344.6 2599323.2 163.0248_166.1 C02928;C03212 2-Dehydro-D-xylonate;24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione M-H;M-H Multiple NA;NA 163.0248 166.1 3;3 163.0321_215.6 0 0 0 1489286.4 436896.9 866646 367378.6 433064.7 542136.2 234032.4 193553.7 665319.5 0 0 0 391617.8 0 422658.1 0 0 165142.8 677309.8 265241.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1283993.7 2552681.2 1302563.9 0 0 383597.1 0 0 0 0 0 2014568.6 1106805.7 0 0 427755.7 0 0 473249.7 0 2508237.2 191425.3 0 0 0 1410019.6 0 0 1438146.3 191630.3 269521.5 603234.6 0 1294424.7 635624.2 0 0 0 0 0 0 0 0 649580.8 0 363539.6 334994.5 656970.5 0 0 448087.8 208632.2 0 0 2699395.6 345025 662231.5 0 2201474.6 0 0 0 0 0 0 177168.7 0 0 2949924.6 1243884.8 251529.1 0 1261083.2 0 379421.3 0 0 654932.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1889946.2 0 0 0 0 414935.4 838449 0 0 267235.4 0 0 0 0 0 0 0 0 1126608.9 1245639.4 0 0 0 786302.5 2462237.8 0 0 889274.3 0 256151 0 0 786322.6 0 866800.3 0 0 1403567.9 592947.4 0 349771.1 229011.4 1325997.4 309309.5 1641411.5 0 0 2914379.4 0 0 0 0 0 359583.2 0 141045.1 0 0 583469.9 0 349474.1 815936.8 596056.8 473615.8 226295 0 325449 0 0 0 0 0 0 1278383.2 351555.3 1429253.5 2656389.9 533970.2 479352.3 1123725.9 623337.3 2990046.4 0 763408.9 479857.2 417554 383992 260287.7 327085.8 382451.8 391963.5 357404.6 423182.2 1605903 0 365556.4 0 819900.3 530925.3 706952.4 320359.2 307703.8 1000918.9 270851.9 620839 0 487538 1408220.6 0 507981.6 631709.4 2989925.8 0 341568.2 968615.5 0 0 449115.6 163.0321_215.6 C00829;C09919;C13392;C16519 Naphthalene;Bergenin;Azulene;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate M+Cl;M-2H;M+Cl;M-2H Multiple InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N;NA;NA;NA 163.0321 215.6 4;4;4;4 163.0401_23.5 602897.2 105498.8 726053.5 119636.1 269136.8 456536.9 1119964.3 981724.1 305586.5 255954.4 226385.2 1370186.4 550511.8 1101993.5 718930.3 96189 1245091 562551.2 57435.3 110439 153215.8 81691.8 1174183.6 104861.4 507503.5 55190.5 1964338.2 299119 74478.8 566504.3 2047101.9 1016125 70961.4 652570.6 912550.8 79358.4 463571.1 297478.6 1273055 994099.6 1136860.6 782556.1 783482.2 42147.7 1130309.8 644945.7 59175.1 880493 52244.4 47535.4 37874 25084 42578.4 68623.1 840442.3 1119173.5 46466.1 58336 191409 550682 1384154.6 37595.7 56772.6 1457775.4 194107.6 60539.7 137846.4 31490.1 253956 237653 1945783.9 203189.5 1353102.6 540044.9 1332195.9 253477.2 47160.5 553703 1337819 266528.8 1097706.8 714996.9 166775.8 423066 1144295.9 1006163.1 58856.8 515995.5 89004.4 855014.4 848345.5 699081.8 1184930.2 701115 1011314.8 855912.4 625960.3 1237121.9 164540.4 113986.9 504094.7 195749.4 950415.3 938453 257954.5 167682 1168121.8 382220.7 147140.6 149488.6 1211379.3 829893.6 163083.9 1010001.9 141897.8 104675.5 685988.4 119116.1 714965.1 134017.7 1196589.6 106894.4 235539.8 2204087.3 490001.4 92115.6 887292.1 121485.3 434849.9 154362.2 253825.8 487598.7 980098.8 444585.1 114782.1 1026668 446489.2 183564.5 496983.2 241841.6 1102009.1 646696.7 138668.8 1873885.8 1131113.8 97076.9 1648349 1441920.7 104021.6 406199.4 2278002.6 1113983.2 126381.5 25016.2 383959.7 630560.7 494338.1 416093.6 947662.3 796993.6 468906.1 112884.6 221255.7 618221.2 648608.5 1258991.7 270364.5 444249.3 754404.3 302415.8 538032.3 442515.9 376417 680201.6 22062.5 34992.3 37660 372475.8 757837.6 128637.9 34207.7 2161857.2 461380.9 1059888.8 457263 1318111.4 164882.2 1253862.5 390669.2 372449.8 1171303 462317.9 1334976.7 1247717.7 64476 620679.1 36655.9 144357.8 20526.6 1144305.3 129859.4 110812 661198 131979.6 134269.7 147587.3 111100.1 180970 1044710.6 248514.8 178843.7 126308.2 152353.4 1468592.8 288187.6 904804.1 824093 173704.4 134925.3 1145823.4 248326.5 149549.3 939844.1 163976.1 1145728.8 1165135.2 216199.8 1688893.3 214998.1 200795.1 175218 534418.9 157822.6 436394.5 451422.3 960825.3 706289.1 208368.2 246563.3 1273520.6 1402449.2 1940608.5 1421819 758304.6 225715.8 225109.8 686139 163.0401_23.5 C00166;C00811;C01772;C02763;C05838;C06738;C07114;C10945;C12621 Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;2-Oxo-3-phenylpropanoate;4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;trans-p-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Hydroxycinnamate;2-Coumaric acid;o-Coumaric acid;2-Coumarate;2-Hydroxy-3-phenylpropenoate;enol-Phenylpyruvate;enol-Phenylpyruvic acid;enol-alpha-Ketohydrocinnamic acid;cis-2-Hydroxycinnamate;2-Coumarinate;cis-p-Coumarate;3-Oxo-3-phenylpropanoate;Benzoylacetate;3-Oxo-3-phenylpropionate;3-Oxo-3-phenylpropionic acid;Caffeic aldehyde;34-Dihydroxycinnamaldehyde;Caffeyl aldehyde;trans-3-Hydroxycinnamate;(2E)-3-(3-Hydroxyphenyl)prop-2-enoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N;InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N;InChIKey=DEDGUGJNLNLJSR-VURMDHGXSA-N;InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-N;InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-N;NA;NA;InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N 163.0401 23.5 3;3;3;3;3;3;3;3;3 163.0402_144.9 489158.3 435534.9 436569.2 358604.2 146344 219348.3 251513 221700.2 164299.9 231733.2 199834.7 468747.6 187799.4 285508.3 489505.3 270176.9 279847.7 217546.6 324961.5 141383.7 320944.4 189998 240060.2 389639.6 342768 291124.4 271402.5 275065.9 182064.8 232900.6 287088.2 186470.4 151238.7 233811 240952.3 233534.9 252401.3 278200.4 274769.6 341179.7 194986.8 229989.1 343376.4 258880 225681.4 208760.2 162331.2 280374.6 291880.3 236788.8 254056.2 240685.4 223896.6 256600.8 205549.7 141669.8 203629.3 235976.1 153729.1 189159.9 272900.2 258836.4 187697.3 254664.7 156365.8 294383.3 221547.2 321595.3 279065.3 200475.2 362933 340120.3 433179.4 148817.9 386174.8 372283.2 454904.5 309370.7 180063.7 238795.4 257658.8 237293.9 378746 224932.8 176402 284008.4 335766.7 352752.7 360231.8 224273.2 169927.8 216365.1 147931.1 255310 382535.9 404140.3 213120.6 423277.6 318607.8 453930.3 313267.8 257506.2 261317.9 419837.6 457371.3 134399 428680.1 380045.8 79029.6 261400.7 292286.9 378536.4 319502.5 160310.1 419138.5 312137.6 205593.8 205832.2 246319.4 263846.5 216626.4 291327.9 284230.9 238323.2 342759.8 368413.9 154100.9 261810.6 233565 145327.8 376535.4 272671.4 287517.9 172614.4 412340.8 167414 280979.5 151146 315621.6 246910 222517.9 211093.5 219592.1 300992.7 226116.8 294941.5 296550.7 296644.7 231400.9 173809.2 223475.5 235379.1 360345.4 379939.5 210379.6 317705.3 295727 244729.6 327278.3 340575 351287.7 324026.9 104341.7 206863.8 165512.3 192109.8 473604.7 220869.6 320507.8 124850.3 408646 210138 260120.1 135101.4 329471 339658.2 264393.3 219402.1 183391.4 275632.5 206390.6 391521.6 363522.9 231889.1 343864.8 128910.8 275747.5 259831.2 266604.7 221798.7 261065.4 158982.7 264010.3 419434.2 465533.4 261825.5 292708.5 261093.9 177042.4 204280.9 126336.9 238764.5 303084.7 247289.1 232235.1 297425.9 223190.5 327419.4 125276.9 134328.7 303184.5 207630.6 342690.4 230700.2 227804.5 235862.2 357981.2 127471.6 303034.7 245942.4 215092.9 344405.8 243417.2 350436.5 472241.2 249785.6 430069.3 159598.4 348688.7 201239.5 362425.8 364826.5 409253.7 178489.3 90772.7 257671.2 305449.5 208302.1 409310.2 331000.1 284806.1 278161.6 409174.5 262292.9 367126.5 220037.1 222339.1 163.0402_144.9 C00166;C00811;C01772;C02763;C05838;C06738;C07114;C10945;C12621 Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;2-Oxo-3-phenylpropanoate;4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;trans-p-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Hydroxycinnamate;2-Coumaric acid;o-Coumaric acid;2-Coumarate;2-Hydroxy-3-phenylpropenoate;enol-Phenylpyruvate;enol-Phenylpyruvic acid;enol-alpha-Ketohydrocinnamic acid;cis-2-Hydroxycinnamate;2-Coumarinate;cis-p-Coumarate;3-Oxo-3-phenylpropanoate;Benzoylacetate;3-Oxo-3-phenylpropionate;3-Oxo-3-phenylpropionic acid;Caffeic aldehyde;34-Dihydroxycinnamaldehyde;Caffeyl aldehyde;trans-3-Hydroxycinnamate;(2E)-3-(3-Hydroxyphenyl)prop-2-enoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N;InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N;InChIKey=DEDGUGJNLNLJSR-VURMDHGXSA-N;InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-N;InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-N;NA;NA;InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N 163.0402 144.9 3;3;3;3;3;3;3;3;3 163.0612_158.3 2640588 1369444.7 850818.5 1352482.2 1116683.1 1955719.6 2337372.7 1895231.6 2739547.7 2307316.9 1416918.4 1467776.3 1519294.9 1937373.1 2487003.4 2323368.2 2289374.3 2416646 3950495 1539259.1 1635334.2 2633412 1647068 2243751.4 2400063 1064935.7 1824011.2 1536419.2 2653652.6 2545754.9 4008808.7 2670874.8 2801766.3 3165292.4 2034730.1 2608696.4 2161767.4 2061270 1662128.1 1839405.6 1352735.9 1442512.1 1904970 1193237.1 2408323.1 2536620.3 1784630.6 1484432.4 1928225.8 1365306.1 2101194.6 2216809.5 1946001.7 1492440.7 822795.6 1740490.7 1638322.1 1311387.9 1321061.5 1564039.6 3754432.5 4197262.4 2812413.5 1596607.6 2763831.3 2465552.7 2568823.4 2256138.5 1532491.8 1764774.9 2554318.3 3105562.7 1449610.6 1833236.5 1582323.5 1258235.9 2280585.6 1352091.7 2968320.8 2353149.4 2553153.6 1119296.9 2596363.9 1820865.1 1727713.6 1318938.6 1712732 1672870.1 2465984.4 2693244 2044372.7 2478358.3 1266887.4 2383096.2 2359404.5 1934068.6 2304388 1569758.3 1898892.2 1567318.5 1789837.6 1422260.8 1748655.6 1398704.7 3424799.8 1455549.2 1704305.9 2987979 1944330.3 2024783.6 1416197.1 1830626.9 3165384.8 3180735.6 1351601.8 1153296.4 3256733.3 2984537.9 1850625.4 1782564.6 1932551.8 3457784 1706533.6 2167368.4 1876783.2 2198966.8 1946784.6 864681.8 2018657.3 2188866.1 1338754.4 3241594.4 2419901.6 2017086.7 1277016.4 2953263.1 1540969.6 1933515.8 1739433.3 1385154.8 1962435.2 1868747.8 2303056.6 2387761.4 3021835.9 1556007.5 1404799.5 2106250.6 1002408.2 1722233.5 1541027.5 1660813.4 2202554.6 2150691.8 2394674.6 2168609.6 1561644.1 2981229.8 2027965 1613391.4 560633 2265848 2273583.7 2165279.1 1205311.2 2407916.2 871474.8 2396193.5 2957868.8 2372849.8 1491412.4 3616007.2 1757750.4 1670465.6 1975849.3 1347653.7 2775341.7 1037681.3 3372978.3 2690619.9 2550639 1842603.5 2301534.4 2319731.1 1904613.1 950675.5 3194315.2 2845762 2825241.6 1720394.3 1577253.2 1931151.6 1931053 1569472 1148537.3 1706846.9 1953406.6 2844665.8 2647348.3 2296338 1888397 2265371 2383441.5 1545273.8 2840267.4 1985821.7 1181546 3560370.2 1905633.7 1479968.2 1905438.9 2598391.2 2463948 2999529.8 1402193.4 2044087.5 2030240.9 2023076.7 1292963.8 2172768.5 1469583 1689285 2010038.2 1239761.7 3508893.4 1453769.8 2220086.7 1787155.1 3212324.8 2533151.1 1606387.7 2432768.3 2425729.8 3641977.1 3090189.1 1810313.2 2013904.2 1899919.8 1032389.5 1922011 1978270.8 1463285.8 1482531.1 1752923.2 899677.2 2585484.8 1395046.3 163.0612_158.3 C00507;C00586;C00861;C01018;C01019;C01684;C01721;C02095;C02338;C02431;C02476;C02522;C02781;C07326;C08258;C08259;C08352;C16538 L-Rhamnose;6-Deoxy-L-mannose;L-Mannomethylose;L-Rhamnopyranose;2-Deoxy-D-glucose;2-Deoxy-D-arabino-hexose;D-arabino-2-Deoxyhexose;L-Rhamnulose;6-Deoxy-L-fructose;6-Deoxy-D-galactose;D-Fucose;6-Deoxy-L-galactose;L-Fucose;D-Rhamnose;6-Deoxy-D-mannose;D-Mannomethylose;L-Fuculose;6-Deoxy-L-tagatose;beta-D-Fucose;beta-L-Rhamnose;beta-6-Deoxy-L-mannose;beta-L-Mannomethylose;beta-L-Rhamnopyranose;L-Rhamnofuranose;alpha-L-Rhamnose;alpha-6-Deoxy-L-mannose;alpha-L-Mannomethylose;alpha-L-Rhamnopyranose;6-Deoxy-D-glucose;D-Quinovose;D-Chinovose;D-Glucomethylose;Isorhamnose;D-Epifucose;Isorhodeose;2-Deoxy-D-galactose;15-Anhydro-D-glucitol;15-Anhydro-D-sorbitol;15-Anhydroglucitol;()-Quercitol;d-Quercitol;(-)-Viburnitol;Quinovose;alpha-D-Quinovopyranose;15-Anhydro-D-mannitol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N;NA;InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N;InChIKey=SHZGCJCMOBCMKK-IDTWGPKGNA-N;InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N;NA;InChIKey=QZNPNKJXABGCRC-ACTOGZIJNA-N;InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N;NA;NA;NA;NA;InChIKey=PMMURAAUARKVCB-DUVQVXGLSA-N;InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N;NA;NA;NA;NA 163.0612 158.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 163.0612_295.3 408393.8 694930 345116.5 325906.1 1119375.6 485238.9 453523.9 941359.7 978543.7 0 591542.5 860363.2 1237169.3 682888.4 489330.1 1090863.4 1332520.3 537184.5 774028.5 859947.5 1419256 367752.5 736735.8 665701.4 1205315.2 388869.7 787102.1 1135342.9 1232425.4 643003.5 786615 761591.7 727000.8 783247.1 274990.8 825084.8 1081930.3 1085898.6 517881.3 834996.3 202928.5 1143477.6 494316.2 353278.9 459107.1 913951.8 778857.8 5783.3 600514.4 297716.2 180243.2 376309.5 1222931.2 741681.3 669398.6 412151.3 572291.4 1710471.5 672315 422738.1 790819.2 428464.5 533402.2 577282.6 1643180.3 766138.5 236354.5 1663088.2 650492.2 830208.4 1153057.4 1079877.3 599473.1 948824.6 696674 829019.3 502010.9 597746.2 883141.2 1276147.6 452245.3 244800.6 591658.4 553773.3 621149.5 521591 906049.7 625783 630215.8 290287.3 363953.8 746102.5 331373.8 180034.1 354136.2 941371.3 420566.7 383201.8 440595.2 470086.6 341913.4 734440.1 1420533.7 873937.2 1327513.7 328685.3 402692.6 369346.2 620792.9 772459.5 475938.7 1082949.3 1210714.2 351804.3 149142.8 465279.1 837408.5 1126489.9 481898.6 564432.5 441173.4 709569.7 944363 1267890.8 1076286.5 291243 289178.7 466836.5 1088500.4 532169 234826.3 1087532.1 884341.8 259765.4 477691.7 675425.1 312121.3 1044717.9 264021.3 1065193.8 500153.7 943140.5 524286.9 576825.2 495182.9 325358.9 438699.2 613273.7 1084796.4 879015.6 822739.8 409349.2 602297.4 193083.3 594887 661911.1 354308.1 973785.2 334230.1 386962.9 598475.4 314117.6 434814.5 408433.4 634434.4 614271.8 460873.9 729071.2 335849.2 449768.8 981184.6 399934.3 927199 1190392.2 313154.5 469153.4 381794.3 402640.4 829695.1 1177493.3 505482.5 508580.7 351148.4 136098.8 1144425.6 420533.2 1152644.2 1544030.2 1328990.7 716227.5 590293.6 893958.3 865212.6 1366551.4 775720.4 685969.5 683389.8 1329995.6 1647980.9 557239.2 599521.1 772480.1 1018637.7 147360.6 936136.2 724821.5 504799 626896.7 409993.1 1337956.3 959966.7 408078.2 268682.3 525619.4 925377.4 1323490.7 685562.8 753841.8 655056.2 387573.9 296074.7 462375.6 522248.1 446105.8 689259.5 890782.5 583055.1 846509.2 797391.3 910568 924821.3 357421.1 1195921.9 466264.3 349304.4 2200512.5 275025.8 965398.6 402807.1 1265562 516499.2 455547.7 397946.8 816684.8 1024530.9 922431.6 353475.4 163.0612_295.3 C00507;C00586;C00861;C01018;C01019;C01684;C01721;C02095;C02338;C02431;C02476;C02522;C02781;C07326;C08258;C08259;C08352;C16538 L-Rhamnose;6-Deoxy-L-mannose;L-Mannomethylose;L-Rhamnopyranose;2-Deoxy-D-glucose;2-Deoxy-D-arabino-hexose;D-arabino-2-Deoxyhexose;L-Rhamnulose;6-Deoxy-L-fructose;6-Deoxy-D-galactose;D-Fucose;6-Deoxy-L-galactose;L-Fucose;D-Rhamnose;6-Deoxy-D-mannose;D-Mannomethylose;L-Fuculose;6-Deoxy-L-tagatose;beta-D-Fucose;beta-L-Rhamnose;beta-6-Deoxy-L-mannose;beta-L-Mannomethylose;beta-L-Rhamnopyranose;L-Rhamnofuranose;alpha-L-Rhamnose;alpha-6-Deoxy-L-mannose;alpha-L-Mannomethylose;alpha-L-Rhamnopyranose;6-Deoxy-D-glucose;D-Quinovose;D-Chinovose;D-Glucomethylose;Isorhamnose;D-Epifucose;Isorhodeose;2-Deoxy-D-galactose;15-Anhydro-D-glucitol;15-Anhydro-D-sorbitol;15-Anhydroglucitol;()-Quercitol;d-Quercitol;(-)-Viburnitol;Quinovose;alpha-D-Quinovopyranose;15-Anhydro-D-mannitol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SHZGCJCMOBCMKK-JFNONXLTSA-N;NA;InChIKey=QZNPNKJXABGCRC-OTWZMJIISA-N;InChIKey=SHZGCJCMOBCMKK-IDTWGPKGNA-N;InChIKey=SHZGCJCMOBCMKK-DHVFOXMCSA-N;NA;InChIKey=QZNPNKJXABGCRC-ACTOGZIJNA-N;InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N;NA;NA;NA;NA;InChIKey=PMMURAAUARKVCB-DUVQVXGLSA-N;InChIKey=MPCAJMNYNOGXPB-SLPGGIOYSA-N;NA;NA;NA;NA 163.0612 295.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 163.0765_51.8 4165192.5 4739983.7 5156629.6 5121255.9 4751877.2 13429707.7 8265219.6 5717944 8351451.3 11334025.6 20816565.7 5454242.1 5564504.5 3207766.8 4133281.7 5494756.4 7049000.5 5742142 9642357.2 6229059.8 12301121.8 6541732 7781937 5350478.1 5704978.8 5522959 5394798 8144793.3 6580861.1 20442773.2 7913443.8 6142157.6 9128707.1 11720830.6 3719276.5 8239010.9 5438210.8 5638644.2 3594699.7 7334397.2 6646776.6 5749057.6 4226085.5 6007510.4 11766683.1 15303134.4 6130157.8 3369632.8 5190868.8 5026309.9 5317173 4136609.2 4610390.8 4594421.3 7431819.6 2839837.8 10343185.8 10196108.9 15367036.2 4333839.5 6621099.2 6606725.5 2551427.8 7765875.3 5985575.7 10122944.2 6039200.8 6680060.6 15381906.6 14323499.2 5704217.5 4419588.4 8780094.5 10023404.7 4642784.8 4896049.2 3651063.9 10127112.3 2817141.9 3812157.2 14219563.2 3602503.8 9916091.9 2644901.6 13013520.1 5905949.1 11708161.6 8559034.2 4751166.2 11452521 10002129.7 13503089.5 7364370 9578374.4 2866520.2 2932305.3 6675647 4360593.8 4232729.7 4385543 4264670.6 4660104.5 4625817.7 10219961.1 9239617.6 8586721.8 5963096.1 2177998.5 9579284.5 6665328.5 6711723.8 5317409.9 7714749.6 7034315.9 11107911.9 4957343.7 14041505.6 7271721 2471551.1 8530878.2 3104913 8680206.6 7257119.7 4831548.9 9221756 8198212 7723575.4 6056110.3 8852032.8 5772379.7 4937259 18897252.5 15318208.8 6661981.4 4661375.6 17780168.5 5199600.1 3671955.4 8443099.5 9792544 6706176.6 6127061.4 2854437.4 12166886.4 8195409.8 9197376.9 5316765.5 5480409.6 4392143.2 5099217.4 5922951.3 4246028.2 2800850.1 4164975 19220729.9 7194710.1 8587751.8 5834092.4 4180546.2 4030267.4 5589525.8 6449683.6 4904756.7 11397075.4 9867048 2353335.6 13946187.7 12513800.8 6102576.7 8441823.4 9335571.8 5837380.2 5878304 5619559.2 4589662.2 6033326.2 5885802.1 4022428.3 14100233 4347520 6610432.3 1200554.9 12889604.2 5747871.7 9867968.4 7521227.6 11931061.3 7438964.5 11682602.1 7909583.1 5227302 6092138.2 4852046.9 11236026.7 9325480.8 3952550 8522209.8 4883140.9 5381283.3 5392473.7 5559775.1 5533615.3 10012558 8040465.3 10579970 11054477.2 6835023 9567797 14128626.5 3604755.1 6676346.9 7041616 6798238 4558943.4 5975856 16689660.8 17469279.6 11174674.1 4205937 10405766.4 7172814 7122674.9 5559201.3 5305674.4 6652124.9 3798422.2 13322712.1 5748161.2 3241987.1 3549973.1 11074808.4 3508699.5 4846818.6 3062720.4 3531782 15550717 5103818 4183338.5 4372802 9081928.2 5896925 5720651 6421429.1 5417890.7 5248190.2 5809180.3 4171664.1 163.0765_51.8 C06578;C09858;C09904;C09905;C10453;C10469;C12303;C19229;C19729 p-Cumate;Evodone;beta-Thujaplicin;Hinokitiol;4-Isopropyltropolone;gamma-Thujaplicin;5-Isopropyltropolone;Eugenol;Isoeugenol;Phenethyl acetate;2-Phenylethyl acetate;Dihydrosafrole;12-(Methylenedioxy)-4-propylbenzene;(2E4E6E)-26-Dimethylocta-246-trienedial M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N;NA;InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N;NA;InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N;InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N;InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N;NA;NA 163.0765 51.8 2;2;2;2;2;2;2;2;2 163.1129_194.5 346316.6 255698.3 363711 253144.1 264901.7 307438.3 304122.4 400836.2 268022.2 329917.3 619085.9 286222.5 252493 221440.3 247015.4 267520.4 247468.1 345390.6 244199.8 298127.2 252269.4 200856 261733.6 291479.6 295553.3 299543.4 287403.8 261719 355504.4 366501.4 243281.6 367626.1 336091.8 321708.9 283577.9 315943.8 510791.3 343544.1 315007.7 292241.2 288032.5 289354.6 300995.7 312747.2 377591.3 345333.2 388438.3 276842.9 240040.7 271567 261404.8 316516.8 300170.2 280053.9 308602.5 218248.3 333217.1 235024.7 366688.5 399724.8 369585.4 306932 266208.3 234950.4 460816.5 259530.6 316745.4 378041.9 302759.3 410770.3 319744.4 351479.5 369899.4 348509.3 260845 269183.5 403159.4 391714.1 351263.7 390689.8 410500.6 243039.5 290011.4 279769.5 226832.7 169327.7 380875 263602.5 216920.2 318002.8 291275.4 301162.7 301300.7 249631 304192.6 258386 236326.3 240244.3 213293.7 184756.1 253045.5 243024.4 246299.1 293700 287077.8 143660.7 321628.5 284774.3 576908.7 346918.1 374461.8 318919 357739.5 336983.8 247827 318046.4 461361 372526.1 313634.1 240945.8 271637.6 369374.3 322386.7 286053.9 214908.3 254081.3 247632.2 279510.8 292230.4 312864.5 327742.1 297906.4 332224.5 274580.2 337892.9 288104.8 382961.4 287756.9 217174.4 281314.6 285038 313995.6 302578.5 342167.8 309557.8 217543.5 291278.7 226655.4 275693 266032.3 287580.1 204241 226506.2 325784.9 266103.2 281080.6 306447.8 280425.4 318355.3 299567.2 196901.6 381812.8 272574.1 251249.6 225846.8 207743.3 217738.2 214331 295558.7 272352.1 301850.1 290443.5 306999.5 283249.1 328705 282221.5 334262 287103 367428 421901.1 418578.3 332773 411435 439992.2 391683.6 434284.8 341719.6 275477.6 397585.4 263323.1 338197.6 247914.6 214232.8 331050.5 428685.9 183858.3 264935.3 304749.8 400135.2 289666.1 241485.8 294159.4 264525.7 212044.1 307441.2 293111.9 313525.8 551170.1 290079.8 226220.3 290998.7 354459.9 371190.4 350685.8 276418.6 309544.7 322900 363305.4 336163.5 299702.9 346246.9 312181.2 257046.9 258092.5 231357.7 225256.6 405463 301580.9 231260.4 203896.5 266605.3 239327.1 347405.4 299276.4 271805.6 295113.4 282089.4 299149.5 355882.3 301000.6 345028.1 227784.6 309871.1 262966 303928.9 324031.6 554097.8 163.1129_194.5 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M-H;M-H;M-H;M-H Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 163.1129 194.5 3;3;3;3 163.113_64.4 347440.3 216296.9 166813.6 222544 90603.7 262775.5 146221.1 159479.8 190227.5 244157.4 654121.5 161980.6 152957.2 77925.9 137314.3 77741.7 69676.7 168377 220773.8 188620.4 303778.4 190326.3 159074.1 113529.8 185533 215257.1 96139 177742 202177.9 815994.3 88368.8 104579.1 418811.1 190989 115342.5 237619.8 148302.3 174117.7 119605.5 262567.4 100087.5 237669.9 230808 151615.6 319589.9 341642.6 128910.1 90198.8 66182.5 199078.9 125466 58330.2 215479.4 118886.3 406893.4 268575.3 118353 154826.7 155185.5 96336.2 246629 316547.8 195506.3 334823 215435 159449.2 323773.7 107265.5 451544.2 640371.6 246925.3 147113.9 156351.8 435851.7 130085.9 241271 74455.4 236984.8 74632.6 97283.8 376374.7 101808.5 132054 72871 110182.4 138958.1 346776.1 66479.8 114286 476657.2 310496.7 347002.8 160570.2 339207.9 82827.8 76294 104246.3 60126.2 88574.2 48993.3 216458.8 119273 81131 388959.4 179824.2 378728.9 182362 146989 205099.6 226367.3 163540.2 200224.2 232757.8 96083.1 145274.8 164031.5 485141.6 129306.1 147255.5 276706.6 83497.2 190075.7 140756.9 246121.2 111501.5 170413.2 326783 101907.1 101626.1 134604.4 145625.3 779994.3 371644.7 257479 111216.4 548393.8 132700.2 81565.2 229799.3 141359.3 92907.4 263421.7 100314.2 75364.9 114701 208793.4 97635.9 124988 143772.3 469060.7 129733.4 115216.4 244698.1 107737.2 598772.5 146063.6 76471.4 98923 85924.1 142644.7 156231.8 206908.4 115016 192240 195437.7 673036.5 358533 335815.9 184871.6 181005.3 126032.9 115063.3 79336.3 69884.8 114758 92359.7 143849.9 118203.9 250592.5 212011.9 269861.2 145694.4 255555.2 96123.2 393427.4 219299.2 300797.1 80617.6 88632.5 202715.7 184200.5 177886.3 67764.6 105540.8 355748.9 133707.4 259599.5 185306.3 296846.3 90614.4 0 172100.4 329674.7 342217 140347.5 270312.9 156127.7 220704.3 213597 66614.1 85650.7 123654.7 359551 142725.9 67771.7 503066.4 458548.6 221723.8 96389.4 164676.1 120188.4 174858.3 71017.8 147713.4 251735.8 253712.8 168130 248580 207766.5 134890.1 134450.3 78727.8 70801.7 210350.8 150498.8 560766.4 178325.2 271766.9 188023.5 75786.9 313831.3 253447.1 126593.9 249023.3 207856.8 407801.3 62498.4 163.113_64.4 C08490;C14226;C14466;C14697 Jasmone;cis-Jasmone;p-tert-Amylphenol;4-t-Amylphenol;4-tert-Pentylphenol;4-n-Pentylphenol;p-Amylphenol;4-Isopentylphenol;p-Isoamylphenol M-H;M-H;M-H;M-H Multiple InChIKey=XMLSXPIVAXONDL-PLNGDYQASA-N;NA;NA;NA 163.113 64.4 3;3;3;3 163.8396_28.1 50051759.5 10189623.1 18800568.4 16479434.4 50628325.8 32808588.5 47900297 37337874 36100110.7 32510812.2 42407832.5 34242246.2 38803672.1 39128368.3 44210704.3 38305167.2 32584173.1 33448665.9 32958237.2 38534215.4 35564388.4 37649619.1 41885435.5 38151297.6 37498535 14164194.2 11100427.6 38657557 31473393.3 34648059.1 36479482.7 37388652 33156061.9 36361097.6 17679112 37897211.6 31065405.2 34450177 36826627.7 36738402.4 34006895.5 33441749.1 34738691.4 38677610.7 36777474.7 39482223.1 33903995 33029012.4 18523296.7 18558426.4 6253502 10693410.9 8959770.2 8310174.4 36936069.5 40343928.1 35431341.2 35569307.8 40147249.5 43619292.6 34800469.7 45575758.1 41091226 40631716.7 37792349.2 37173985.5 36940096.1 41140410.4 35530030.4 38368859.8 40160016.4 37783587.7 39699971.1 38656607.4 10806775.4 10315998.2 34581263.5 38349117.2 35415751.3 37795039.5 36489354.8 39937776.5 34970820 38740341.2 35741530.4 37262106.6 35436014.3 38226462.5 36932943.9 38098589.5 39063421.3 36315102.1 36964501.6 36316816.8 32725399.1 36702548.2 34752094.7 16969707.3 12324392.1 10524301.9 10158146.5 11852859.8 12611043.1 37585938.9 31916591 37051744.5 36293713.4 39203806.9 30853349 41255928.7 41412514.5 41096623.2 39502392.8 42421184.4 35496511.9 36643510.1 35719527.8 39098874.9 39093193.2 36903844 37573987.4 33442533 35899657.9 14269601.4 33840911 37543738.7 22099274.6 38317453 39526633.4 36772184.8 39498269.9 37527963.5 36841471.8 33092154.5 36442588.5 40515491.6 37092409.5 23748867.1 33011102.8 38965371.1 38776131.4 35448072.5 39633066.5 38191803.7 36196612.9 40290075.1 16436688.2 13050407.1 7353769 9966417.4 12986134.9 22582170.8 41624456 35102546.8 30149271.2 36517968.9 35403118.6 40567022 43445562.8 29381689 39491400.2 40668051.4 38451747.6 35387075 36549756.9 22684086.5 35137630.2 33388332.8 39229370.7 38448757.2 40679320.9 36022015 38357763 9799044.8 18630072.6 36845015.8 39189582.9 39885812.8 36683583.6 39350580.3 38533659.8 37245507.7 35069359 37196793 35276741.7 32364929 40505406.5 34594998.7 41668190.1 32945719.2 35238966.9 32847534.2 35339667.6 31661258.4 33478464.5 41394717.6 14920934.7 9465579.8 4922135.3 9179273.2 12471566 12887149 31139809.6 37937525.8 37813955.3 38679987.9 44001253.2 39698144 39384045 35950832.3 37686060.3 39797426.8 36596129.6 41551595.4 34809811.4 40971865.6 36062718.7 41849354.8 33452492.3 36024046.9 38152321.6 39835031.6 9393947.9 9225922.4 36628313.1 37300881.6 38753934.6 38495974.6 38760599.5 33183651.9 38997278.8 35356952.4 34570219.8 35098244.1 22624132.4 32773343.6 34712431.2 39994880.2 34428107.3 34919659.5 35342730 33480543.9 38938321.4 18056030.9 16227215.2 11593908.6 31439646.8 163.8396_28.1 - - - - - 163.8396 28.1 4 163.9497_180.2 366347 372547.2 147784.8 318067.3 400850.3 431228.9 498439.6 365313.8 286809.9 483283.8 500718.9 506457.6 575898.1 496541.3 606684.4 464267.6 513237.7 414115.1 331872.8 443748.1 396925.3 406657.8 581243.6 480333.2 429490.7 292671.1 304978.7 269060.8 302494.2 393062.2 395242.2 472750.8 348298.4 484563.2 301803.7 310358.3 308802.3 399290.6 500343.7 189446.2 298953.3 241530.5 376163.2 262324.9 435961.5 276967.5 59273.5 404232 245535.6 0 1888772.7 983350.8 0 0 333216.7 457084.5 64321.9 211205.2 402958.6 225360.8 326224.9 428398.8 479384.2 0 368951.7 0 112116.6 305340 423309.9 292256.8 0 0 0 316166.4 134265.8 0 395016 203361.9 283014.6 349258.5 0 291182.2 457642.1 167597.6 1020890 390783.7 393507.9 656112.4 475206.7 656556.1 510327.5 874610.3 425248.2 488945.4 446545 571719.6 0 61512.4 0 0 0 0 0 0 580293.4 363601.9 287756.5 203790.8 577177.5 1157540.9 326044.3 1278502.9 379328.5 311219.7 97115.1 523403.6 282358.3 258609.9 221474.4 183810.7 300303.3 203383.4 293374.4 734314.5 306765.9 531863.6 0 322014.4 360813 166001.8 350964.3 576753.3 130819.3 215079.2 354672.3 0 504979.5 0 656753.3 350011.3 0 393546.7 0 508865.2 0 0 0 0 0 0 0 0 0 579857.6 0 589323.3 255727.9 216035.6 253339.9 603717.1 0 0 318926.3 701164 468942.2 0 300383.8 460912.9 357749.9 165411 345833.9 116519.9 348630.9 0 449588.4 139100.7 190067.7 388253.2 378125.7 0 376678.4 429353.8 433115.7 260403 482850.9 163873.9 1581989.6 341144 217562.7 0 559606.3 783801.3 312077.9 503076.8 396243.4 686133.8 0 0 270123.3 0 0 434042.8 0 646106.9 268072.5 587587.3 259829.3 464364.4 341948.6 159102 397729.7 398166.2 234298.9 0 578074.8 140010.9 270081.6 374992.1 505621 209600.4 199475.3 433680.4 0 0 387415.6 117472 726787.7 256012.7 171112.2 745435.9 0 0 663720.8 128217.7 0 212325.5 295590.4 365262.2 421808.2 1219028 534510.4 503784 0 0 0 0 1178845.8 163.9497_180.2 - - - - - 163.9497 180.2 4 163.9677_125.2 2480546.2 1554797.7 1098425.4 1591019 2160366.1 1797663.8 2738507.9 2347774.3 1532999.2 1881233.8 348550.9 2474071.1 2237567.5 1569442.6 2280876.1 2050659.7 2382356.9 1340612 2591174.5 3218004.9 1908956.3 2950737.2 2380554 1499380.6 3058775.1 1106943.5 1187878.7 1925933 2228774.7 1520824 2121171 3045884.9 1235559.8 1495311.1 1916502.4 1680027.2 3250845.6 3226748 3236682.3 3436335.4 2674025.3 2262991.3 2340686.5 3535007.6 3506050.3 2377819.7 2237568.4 312832.5 1284968.1 1285975.6 1115044.6 1259719.9 1383451.8 913606.2 1511363.1 918442.1 2636494.6 3259187 3146319.2 1224743.7 3146393.6 2913099.9 1725534.5 1730365 3181888.6 2064779.6 2009136.9 2340166.5 1505251.2 3035680.7 2001627.3 2763829.6 825035.3 2234670.9 887895.1 762597.6 2158334.8 1365283.6 2548881.8 1908328.5 3228963 1187532.3 3125616 3516682.5 2288722.8 2648618.6 2126474.2 2264582.1 2494774.3 2424331.6 1407191.6 2800701.1 3243379.7 1575016.1 2426070.3 3259935.2 1263953 664950.6 1263197.7 1935714.5 1688428.7 671943.7 953994.1 181958.7 2131011.1 3104016.8 1721280 2217351.1 1227338.9 1231635 1456351 1524093.7 1137278.4 1325589.1 3163013.8 2235368.4 3321852.5 2902142 2281503.4 2518304.6 2165407.6 3145758.1 3353274.7 1161624.8 2354414.6 2710428.9 3107037.1 1311511 2359818.2 2093502.4 2163828.1 3178639.7 2560679.8 3168159.6 1184276.8 2998955.2 2325392.4 1427384.7 2507447.7 2472049.1 2323032.8 2259592 3271437.7 2319813.1 2361175.8 1166477.5 984687.9 1184429.5 1743112.3 1333568.4 1645313.1 788578 1986633.2 2041635.1 2932840.8 1322462.2 2238083.4 2047296.3 2174290.5 1236475.1 1739914.4 3122206 2149411.9 3191533.6 1000158.1 1904471.4 3305114.4 3463939.9 2039872.3 2103708.3 2320485.5 2117950.9 3364169.4 981619.9 743875.2 3396220 3459382.3 2017015.8 2325009.7 3352983.6 1184753.4 1338983.8 1569955.4 2358597.9 3155871.9 2481719.6 2346201.2 1570455.7 3496364.2 3492101.4 2141283.9 2421522.7 2116185 1357597.5 1761226.6 2348441.2 494898.8 1758649.1 1095642.7 511509.1 1298082 772645.3 3165919.8 1372301.9 3106258.5 3097250.1 2948293.4 1515097.7 2389499.7 1687259.2 3143394.7 2078776.1 1938150.8 1551393.2 3057528.2 3129846.7 2408554.1 2372607.6 1646904.1 1908462.2 3198760.9 2363874.7 704655.6 1267171.5 3183089.4 2371032.2 2445437.9 2317913.8 3217285.3 1150516.5 2380572.1 1426785.8 1145233.8 2508649.4 3182243.4 3318197 968464.4 2483715.7 1719913.2 2669940.9 2749296.7 1725105.3 3397457.4 1522920.6 937274.5 683964 2473295.5 163.9677_125.2 C11702 Tienilic acid;Ticrynafen M-2H Unique NA 163.9677 125.2 4 164.0119_22.6 1237572 92553860.4 54650943.8 55996506.5 330388.1 552004.8 387312 413326.9 624237.3 647091.8 1209650.5 472167.3 826399.1 192258.6 296918.9 132013.1 187289.7 1039025.7 2025163.4 963768.6 1134668.3 522468.1 450132.5 1160764.8 613778.2 51779311.9 55564561.9 21973272 1340877.7 1048381.7 390654.9 823819.2 2487130.6 382250.1 499848.3 1874313.8 1235127.7 537342.6 587847.9 960354 216138.1 599176.4 378673.6 634874.7 544337.3 764076.6 701254.7 317061.7 47616719.1 37478559.5 161213097.1 129982094.9 118168896 140325524.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79479676 122830051.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22193193 41767454.8 64505589.2 103812162.5 71475688.8 46207961.7 0 0 0 0 44529.9 0 0 0 0 0 0 49447 0 0 0 0 0 0 604686.3 0 31216195.4 0 0 0 0 0 0 0 928728.6 0 0 0 106148.5 0 0 0 0 0 0 0 0 0 649646.1 67679158.7 87931332.5 201702102.4 86139211.5 48455805 11894539.5 1638507.9 1210190 1722149.6 413630.4 665437 586062.9 937511.1 804798.6 870650.2 1393847.3 1728061.2 1139002.5 1606923.7 1774106.9 1016371.3 835468.8 3179686.4 1270556.2 838206.5 1353131.8 1126051.9 155079738.2 17212019 1624128.7 2152240.8 1209935.9 1355384.9 1802583.3 3477831.4 1345323 645880.1 1177696.8 1863181.4 1372906.9 0 1293281.6 2069281.5 1141537.7 1476176.7 1087737.7 1631890.9 2367568.9 1898204 1647990 71544552.3 30323774.5 108434526.3 120503786.7 56227760.1 65633916.6 0 0 0 0 0 0 0 0 0 0 398764.7 0 0 0 0 0 0 0 0 0 135464411.5 117431152.5 0 0 440960.1 0 0 1097591.1 0 17362939.5 0 0 0 0 0 0 0 0 0 0 0 16951897.6 18406917.4 46377386.7 0 164.0119_22.6 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M-2H;M-2H;M-2H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 164.0119 22.6 2;2;2 164.0282_114 0 977246.3 0 0 0 0 0 0 0 0 0 297719.2 0 212230 0 0 276358.9 0 0 242351.7 206527.4 177491.4 0 0 242821.7 216587.5 216268.8 189557.6 268022.5 0 0 217495.1 201093.9 245913.5 291827.4 0 161996.1 245579.1 0 237926.3 0 172283.7 220768.1 175932.4 0 261546.9 197643.7 0 239379.3 246337.1 254242 165660.8 121219.7 244837.3 157823 206618.6 432616.1 299614 257964.5 420859.9 88080.4 91956.6 69944.9 365093.8 246861.7 409140 451299.2 143529.3 548201.4 194052.7 202798.9 254023.7 275833.9 635102 127197.2 136681.1 399931.1 436103.9 206695.1 42610.3 301842.1 198763.9 139194.3 203895 169335.3 342430 0 0 0 218681 270376.4 329316.9 331437.6 420811.8 947.5 135424 240874.9 223430.7 174437.5 282656.5 240489.5 228985.2 217313.1 224730 58247.4 202104 127416.1 284192.9 371949.7 222193.2 374080 440119.6 135909.7 332989.4 261557.1 456771.2 15708.4 295144.4 88511.9 366850.8 0 377362.9 433998.4 290014 0 100951.9 10357.8 0 73884.6 265689.3 56627.6 0 319641.4 187061.6 0 223942.7 349075.3 260957.8 394594.3 319374.8 255909.3 367118.2 328217.9 0 195144.8 637129 124313.4 190985 0 240294.8 256986.9 213915.6 215836 0 113828.4 0 258937.5 0 141998.6 190640.5 243951.9 475433.7 132521.6 392498.8 0 363986.3 486002.3 0 0 0 120075.6 135301.8 0 133748.6 394719.4 0 0 245119.9 131541.7 77230 322591.3 0 307571.5 430365.5 108957 0 0 333260.8 552609.2 448810.3 323834.4 204774.7 67346.1 90860.1 299330 0 297127.9 72328.9 282816.1 123979.2 285905.3 286211.4 266164.4 0 106549.9 326292.5 519910.9 0 592169.5 0 112938.3 0 126472.8 162506.5 231471.6 108419.9 347132.6 316833 0 147967.1 0 275028.7 237350 265333.4 479906.7 186842.2 0 99834.9 0 212153.7 332227.6 398947.8 358229.3 151697.3 183960 254949.3 0 0 0 154935.9 221726.8 505937.4 0 243708.5 227840 306168.8 0 164.0282_114 C06413 Quinoline;Benzobpyridine M+Cl Unique InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N 164.0282 114 1 164.0717_25.1 36654662.3 52697932.4 37572415 38983975.7 71323827.8 48024069.9 43959163 49830973.2 64212747.6 43615983.7 43109965.6 45658055.7 43217556.5 52824434.3 42188560.8 40063886.3 52293308.4 79828496.8 36959528.7 49497761 46539101.6 54000313.9 40401176.4 39440482.6 46024527.8 38481189.3 39859635.6 36515664.9 58460466.1 45718795.2 58265047.8 53354587.1 54516204 34855212.4 51373881.9 49074865.8 41685135.2 45700009.8 50309465.2 49782374.2 44541846.8 44211598 49377971.9 46161131.5 38459039.9 48859668.5 48753329.7 48894477.5 40324468.1 37613782.1 57291844.3 61829153.8 40018869.9 36915848 42337926.1 40415346.8 45719225.4 50235334.7 42118434.6 50829450.5 57216630.4 62207215.1 43126298.1 43499585.4 59651764.7 62738565 54880059.8 49572398.3 44757145.1 55940992.7 64936140.4 56247156.2 44598094.2 40825593.7 36510390 38972876 43588891.3 46716448.1 44306037.9 41735234.5 36812609.7 41045359.8 56270517.3 37535424.9 44533697.1 55952292.3 47437252.7 38912180.2 59086140.2 47867600.1 49575194.2 34811337.4 51810509.2 31964819.7 43919865.8 40477983.2 58454696.8 36633444.3 38296403.5 55830806.7 57588806.7 40377572.7 40221427.3 53987835.6 41850437.3 35738275.2 52746295.4 45558485 46264995.2 51161741.8 53433797 41107934 59931065.2 47400413.6 46094349.8 46232372.8 62848041.4 53411931.1 41460058.5 44522635.7 52381878.6 63249464.6 48895398.2 43606704.2 48337891.4 46921469.7 45746336.2 46362515.4 39550958.1 51141595 45782519.6 52581690.4 56455104.2 48575461 48775137.4 44357629.3 47963692.6 23226548.2 47852116.5 40255656.3 55787600 46043184.5 54090839 43302564.6 58298994.5 48171053.9 41253934.8 44136498.3 55253805.1 59544367 42891219.7 36097034.8 47291742.2 35295981.5 36392658.3 43362708 44411020.3 49592342.9 49447143.8 49881082.7 46997474.7 59839352.7 32733890.4 53031424 52471055 41738513.2 45121577.8 49257302.1 54152879.4 45066161.3 47897624.5 35936456.1 46078488.8 43625593.1 35284095.8 48519606.2 39813678.8 44120702.2 44668996.2 52043758.6 56948672.2 46756962.9 42160374.1 55255910.9 61857235.3 55183996.8 50230397 35076272.7 37327332.9 56661503.8 46798500.7 55216981.3 55350553.6 71566744.7 49977380.3 42803491.4 43257927.7 26304705.4 60797831.7 58834460.3 40252387.9 39117760.5 48182213.7 43918341.9 43801954.8 44351201.1 49002927.1 58105956.2 49162733.5 42978861.9 39753606.7 39985491.8 53497004.5 55033720.1 64426786.9 40631278.9 56644062.3 39265501.8 33880105.3 49565853.4 48702821.4 55012170.3 39621675.2 36624295.7 46254490.5 55881414.2 43478029.8 57519865.9 53152726.7 46226382.1 48572062.1 49045057 34608666.9 53537226.2 22258706.3 43381654 43019067 46671976.7 48129683.8 60476942.7 51682843.6 63438346.7 46825626.2 39250891 37736339 64900238.9 39163173.1 164.0717_25.1 C00079;C02057;C02265;C07527;C18090;C18747;C19565;C19578;C20487;C20488 L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;Phenylalanine;alpha-Amino-beta-phenylpropionic acid;D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid;Benzocaine;Ethyl aminobenzoate;Tricaine;3-Aminobenzoic acid;m-Aminobenzoate;Metolcarb;Tsumacide;MTMC;4-Hydroxy-1-(3-pyridinyl)-1-butanone;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;(R)-3-Amino-3-phenylpropanoate;D-beta-Phenylalanine;(S)-3-Amino-3-phenylpropanoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N;NA;NA;InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 164.0717 25.1 2;2;2;2;2;2;2;2;2;2 164.0798_51.9 338240.9 363777.2 1230194.4 615990.2 421410.8 1361980.6 792537.8 520443.2 811012 1147150.1 2152868.9 492064.1 532134.9 230758.6 0 462853.7 650665.6 561156.5 962040.8 543804 1238704.6 632050.9 750905.5 477313.2 527922.1 804388.5 0 787003.2 612794 2100522.7 746734.2 573792.5 888207.3 1141164.4 398479.1 821603.8 452289.2 486408.9 0 710437.4 601422.7 530001.9 329777.7 576859.3 1109995.8 1604300.5 566390.4 0 0 398763.1 440747.5 0 382641.2 285372.4 747037.5 267162.9 1054344.6 1067173.6 1596603.6 401128 532676.6 693817.7 195748.4 779280.6 556916.2 1036134.3 589627.9 699703 1580415.8 1456246.3 569825 434153.3 899980.5 989174.6 1329963.1 403694.3 344307.2 1030432.3 224675.4 359458.6 1440764.4 390650.5 1001773.3 202521.4 1350973.7 615039.8 1158059.4 860516.7 421572.2 1155792.7 986387.3 1430360.2 750340.6 958744.3 283859.2 239841.1 653160.6 563583.3 276133.1 379512.2 346509.1 0 0 1063852.6 803340.7 845863.2 561794.6 128782.3 999965.8 648748.3 648850.7 424364 768125.7 676974.5 1101204 502979.3 1442004.3 744351.8 145215.6 850832.2 177883.2 878047 734175.2 298668.3 903959.4 750567.5 1213403.9 519410.8 936022.7 552200.6 411130 1935069 1628257.5 621058.2 350031.3 1841700 492334.9 0 802040.8 963472.8 671214.5 586182.7 222666.4 970716.1 799000.4 935768.3 0 513640.4 270067 453269.8 563330.8 458048.5 287469.3 414479.4 2671730.6 649417.4 809868.7 570927.1 390996.1 435393.6 530379.3 627411.8 492441.3 1115784 878423.6 343614 1347543.8 1023902.9 0 695638.5 919072.4 595108.7 0 494270.2 468638.1 537076.6 511376.8 434716.2 1337409 463468.9 661530 0 1196329.3 566779.6 973082.8 612195.2 1025748.9 605814.8 1158152 785137.8 562541.2 583329.4 0 968780.1 829806.1 0 774253.7 848408.9 486870.7 424897.3 452095.1 493780.2 893841 631299.7 992702.6 1023325.4 605576.1 890866.7 1274838.8 0 638521.7 0 553686.9 349981.3 560797.7 1545282.5 1578650.2 1015850.3 0 933525.3 0 635842.1 0 448488.9 590212.6 330139.5 1080435 526541.8 297892.4 302548.3 988973.2 298639.4 425937.3 286751.5 0 1428187.4 0 0 0 872029.8 551834.1 427233.4 0 446207.6 1925029.6 494317.8 0 164.0798_51.9 C06578;C09858;C09904;C09905;C10453;C10469;C12303;C19229;C19729 p-Cumate;Evodone;beta-Thujaplicin;Hinokitiol;4-Isopropyltropolone;gamma-Thujaplicin;5-Isopropyltropolone;Eugenol;Isoeugenol;Phenethyl acetate;2-Phenylethyl acetate;Dihydrosafrole;12-(Methylenedioxy)-4-propylbenzene;(2E4E6E)-26-Dimethylocta-246-trienedial M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=CKMXAIVXVKGGFM-UHFFFAOYSA-N;NA;InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N;NA;InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N;InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N;InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N;NA;NA 164.0798 51.9 2;2;2;2;2;2;2;2;2 164.5132_35.4 0 5363227.5 4580556.9 4866048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5707756.9 5737177.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5951667.9 3567111.5 10365556.9 17468179.5 9711191.6 11110756.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7678980 21409763.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1982856.3 3958256.2 7241260.4 12113259.4 5041118 1980950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386575.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5060152.8 6831543.4 19914917.2 5003402.7 5593827.1 3686828.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15793882.9 3556942.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4213458.2 4671203.8 5804338.4 13974823.4 4863028.6 4152148.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9404738.1 7336639.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1958520.9 3452892.6 3053467.8 0 164.5132_35.4 - - - - - 164.5132 35.4 4 164.7972_28.6 6873950.9 2549741.5 3056816.1 3430113.2 6800475.3 4280562.5 5946821.8 5191724.9 5312565.6 4478813.9 5627523.1 4384953.9 5092453.3 5634313.1 6780308.3 4542008 3900708.5 4209321.1 3936828.3 4864996.2 4432554.8 4660367 5217043.1 4753194.9 4299408.1 2133467.5 1798114 4683908.5 4016451.4 3964318.8 4190401.9 4386476.1 4086087.1 4405143.3 2785323.5 3963744.6 4042314.2 3943985.2 4753312.9 4867878.5 4370775.3 3775708.8 4702301.9 5063935.5 4746687.5 5609568.2 3978484.4 5063183.5 2482504.4 3408076.1 1933915.9 672427.3 0 0 4374452.5 5001383.7 4017228.9 4243616.4 5215007.7 5945013.4 3701365.3 5646965.7 5063475.3 4950757.1 4241232.9 4598241.5 4270913 5590868.4 4388222.2 4784250.1 4816778.1 4657094.6 4448681.2 5057627.2 0 0 4687931 5001858.8 4774482.2 4926196 4536277.6 5560061.1 3997303.9 4789329.3 4819784.7 5032558.3 4297691.6 5080872 4481790.4 5650665 4745717.3 4321988.5 5225262.2 4487177.2 3887372.9 4667516.9 4295949.1 1474158.8 2047348.4 655321.4 1544142.7 0 1674509.5 4817005.9 3621105.6 4968765.2 4251882.2 4958378.5 4129607.2 5497235.3 5112231.5 5582615.1 4837923.5 6121261.9 4342118 4568631.3 4437886.1 4810120.4 5063807.2 4645508.1 4381224.7 4066340 4272494.3 1917805.1 4050433.8 4496946 2716028.9 4990687.3 4903463.3 4594908.2 4622484.8 4817830.8 4249336 3950151.9 4980085.1 5251447.1 4932428.5 2993676.1 4181251.2 5341355.5 5533669.4 4570591.4 5374727.4 5171114.6 5008411.2 5379796.8 2797831.6 1754890.8 0 2137079.9 1646591.1 3283158.4 5909391.4 4582997 4015529.9 4507457.8 5323720.4 5607435.9 5754253.2 3745974.6 5523685.5 5179143.3 5148198.8 4054262.1 5073631.3 3005097.9 4397442.8 3878720.6 4890559.3 4706682 4759490.2 4473540.1 4473976.2 2148799.9 2451254.5 4638328 4467922.2 5823270.7 4278653.9 5397595.7 4732352.1 5370454.9 4466274.8 4506715.7 4912221.3 3901626.1 6058668.5 4294779.3 5102417.5 4331488.2 4352469.1 4068129.9 4322727.3 4344500.9 3910689.7 4506430.6 1918731.6 1383827.7 0 0 1724304.9 1405300.9 3763015.6 4438896.3 4812510.1 5077395.2 5637112.8 5033623.2 4922123 4701543.2 4936852.3 5512022.9 5403442 4920511.7 4567890.3 5573400.2 4760694.7 5429251.4 4102910.1 4489973.9 4883008.7 5182904.3 0 0 3969548.3 4547055.5 4870466.9 5256572.6 4724157.5 4597498.4 4662341.3 4505691 4343924.8 4512998.2 3068069.8 3883501.9 4329064.7 5077388.3 3526133.4 0 4119839.1 4621254.2 4336236.1 2089655.8 1846855.5 1602481.5 3474861.7 164.7972_28.6 - - - - - 164.7972 28.6 4 164.8361_28.2 650895584.8 125689061.8 230443339.8 189435753.8 621733333.5 402737508.4 653295908.7 503629262.3 494113385.1 443108055.2 602173086.4 482124138.1 532072844.8 601314891.8 637141655.7 550547521.4 457555465.3 478358747.5 474048274.7 558350445.4 509628064.9 559531437.4 609886413.5 553436643.7 531614206.2 186047612.3 160554502.3 538649544.5 445965013.4 495056770.9 502261172.5 513625241 474858373.3 535421274.9 280155049.6 540875515.9 458382725.8 489447454.1 516074293.2 518957856 490895918.2 463952186.9 507992531.3 558336487.8 544871984.7 583634254.1 490304798.8 484041471.7 268306866.8 246420142.1 61662032.6 144074332.4 117420761.5 114525410.8 499210969.2 553404850 487573050.5 491929363.9 564372722.3 594283414.9 473641353 646850990 590450997.6 583265354.8 540921125.1 531789218.4 526111877.1 616969130.3 495819671.7 544664614.8 571401366.8 546027164 572958518 549370320.1 152659399.4 128903817 483370129.2 530763156 469816781.8 520738637.1 518241015.7 578366572 479710068 535232826.6 502047499.6 529321851 500253108.4 553006589.5 521329178.3 527801769 560455383 505296765.7 508579886.7 521639535.1 462832728.8 528224682.9 494369487.9 239828092.4 167908421.8 149816184.4 138508912 153884633.9 174308372.8 524674267.8 426866345.4 514024519.5 501535883.2 534528096.3 441045320.8 582045850.9 590163227.7 583603233 565952055.1 603041717.1 489150482.3 523495336.2 493219913.2 557667738.1 553278295 525484390.4 538996584.7 477573588.8 507393661.1 202644196.5 464205750.5 512271851 301368992.3 524781172.6 557076875.2 507375319.9 551750177.3 539348404.1 507061755.4 475783274.3 514449060.8 586199975.1 534950682.7 273656400.1 462906992.8 578232649.6 588068236.3 504731057.1 562262494.7 547534016.4 511610074.5 561012265.6 236778714.8 195745432 109063849.7 116241561.1 142767987.4 289509655.8 547918572.6 467116970.5 416679991.2 510310328.8 495537592.8 573277792.8 550868485.6 435636386 584706321.4 565012049.4 545004272.5 500010447.1 529573289.2 349816126.2 510709755.8 478524291.8 557190648 552634581.1 579319302.4 484602295.7 525488540.9 137156766 254190642.2 468164548.2 529287153.3 579130708.9 519542040.3 556380136.5 564283524 521033492.4 516288535.9 523412478.2 490730918.6 486363991.5 563007366.4 490682760.4 617642669.5 498410605.7 508373247.9 464020396 500607655.5 456815233 480853312.1 560151672.5 218046304 136619885.7 58981327.9 132201908.7 174903069.7 163488662 438591977.4 523956171 529025804.1 540241397.3 635097261.5 553830885.7 537591057.6 511984306.1 522730173.2 533507722.1 487019527.6 582268107.3 481440626.2 598973504.1 525296532.5 601760361.1 456349621 525850864.9 539430783.5 577417540.8 141485390.8 140801064.5 449231880.8 523269152.3 547079335.8 559328069.1 553351625.8 462608147.2 526053734.3 506197205.7 503162944 504059683.9 308908066.1 463915619.9 507345948.5 571502642.8 492280043.9 500479738.1 518038462.3 495439693.6 542916773.8 251449967.4 207660290.7 145375950 416757052.8 164.8361_28.2 - - - - - 164.8361 28.2 4 164.8749_28.4 5107884.8 0 0 2047087.9 5311442.3 3539287.5 5520508 3924865.9 0 3575498.9 5465479 3941585.5 4378704.6 0 5483321.7 3922893.2 3417008 0 3887964.4 4166761.9 3023311.6 3535772.2 3960987.8 3611536.2 3898110.4 0 0 3689769.6 0 4084979.2 4091769.6 4366955.1 0 3080396.3 0 3401056.2 3099225.1 0 0 0 4098294.2 2683496.4 0 0 4825169.2 3651165.1 3985481.8 0 2533479.6 2995302.3 0 0 0 0 4365895.9 3998216.8 4842109.5 2818108.3 0 4482003 3212579 0 4948743.4 0 4037167.2 0 4406771 4594831.9 3559803.9 3932071.8 4943673.9 4389179.6 4056245.4 0 0 0 3404642.3 2599794.2 0 5665844.5 4095374.8 5347330.2 3683572 0 0 4114685.3 3457684.1 2978171.3 2555232.4 0 4438552.8 0 0 4435892.8 3602115.1 2603387.7 2909026.9 0 0 0 0 0 1914348.2 3859101 3370522.4 3352613.8 3940864.1 0 3586060.1 0 4212134.2 0 0 0 4591301.3 4434749.8 0 0 4580239.8 0 4074066.8 3912078.4 3999726 2949681.9 3865261.6 0 2627809.8 4019616.1 4515413.2 0 0 0 4143799.6 3703706.2 3778513.2 0 0 3258698.3 2522550.4 0 0 4367534.5 4923213.4 4585610.4 0 5585135.2 0 0 0 0 1744531.7 3237058.5 0 0 3847057.7 3338039.8 4549565.6 0 5874302.5 0 4986864 3920399.6 4277998.4 3928645.1 4192006.2 2401809.4 4304952.3 4035732.6 4178059.5 3672079.7 4401223.8 3979336 3902304 0 0 3917460.8 2987328.3 4897797.8 0 0 0 0 3908357.7 4383628.8 0 3057529 0 3414910.5 0 3705805.5 0 4012721.4 3713269.4 0 3690166.2 4118706.6 0 1550726.5 0 0 0 0 0 0 4604149.9 0 0 0 4933753.1 3629702.5 0 0 4068505.7 0 3778880.3 0 0 0 3827891.4 0 0 4701622.1 0 0 3712973.9 0 0 4751040.3 2983414.7 0 0 3539926.9 3799314 4019170.1 2431396.2 3554601.4 0 0 0 0 0 0 3924479.1 1927744.4 0 0 0 164.8749_28.4 - - - - - 164.8749 28.4 4 164.8955_98.1 1065525.9 692365.1 590908.9 520250.1 461825.1 1120065.7 1024261.7 754525.5 660679.4 687040.2 800168.7 473207.9 593053.1 836530.7 847325 894914.2 938640.4 664664 936650.6 856617.9 838078 830971.9 735517.1 837103.3 823934.6 167542 383611.3 811578.3 1033248.1 797402.6 803981.3 740960.7 600003.2 610248.8 724151 862187.2 794931.9 780614.8 711879.1 538911.5 721740.8 782518.6 737472.4 737840 715164.2 809166.8 760823 750838.7 544456.3 524573 701688.4 503559.7 255648.7 442544.9 1163530.2 787093.8 613246.9 901140 897961.6 891626.3 502982.9 927407 760081.8 824143.9 898945.1 933655.8 900865.4 0 915423 952820.4 0 855454.7 485237.9 689656.6 457411.7 503478.8 486911.7 924472.9 881265.2 914823.3 889277.4 821492.6 718111.3 825679.2 837503.6 822912.8 838905 646370.3 672250.8 896167.1 848878.6 602725.5 777802.2 799711.5 620509.5 628047.2 733310.6 544576.6 533309.9 593380.3 349424.6 576944.7 522923.4 1099958.7 1028442.7 935391.1 656699.6 887090.3 933485.6 726870.3 694706.5 825644.8 622999.3 957660.5 674655.7 770654.6 853871.4 843952.4 824481.4 846741.2 606444.9 659018 846039.5 189076.4 898380.6 840400.9 656698.6 836107.7 624756.8 830990 816311.9 884043.1 653267.9 833958.7 788198.8 668960 845660.4 512102.5 838709.8 824902 0 890592.2 809567 795836.6 854757 760072.9 381001.9 581846 386369.7 333837.2 314626.2 399914.4 874416.8 592732 644998.3 881997.2 650155.3 844424.7 818998.9 734821.7 602245.6 834254.9 772966 684058.3 857676.5 961124.2 591771.9 902268.8 834274.9 662748.8 314795.3 780450.1 699573.1 531316.7 537539.9 762726.7 934498.1 721140.9 977366.6 970294.3 922451.5 804419.1 892726.9 898363.6 858562.4 863554.1 1023398.8 884929.4 943833.8 847608.3 666958.3 625435.4 688804.9 900736 698371.7 843101.8 519733.8 541043.2 633637.7 572281.5 378320.4 514457.3 1011878.5 946735.2 763255.2 931392.4 836603.1 672297.4 869411.9 450963.5 848927.9 849327.7 788273.6 633659.4 849250.8 759103.4 726463.1 832159.1 606145.5 863130.7 878919.1 854730 341130.3 462419.9 941059.5 945221.1 963945.3 714490.7 844016.7 798610.9 695891.1 949113.5 523474.2 821929.3 872137.8 848949.9 884189.5 835439.1 512594.7 558677.1 529952.6 914273.8 888453.9 432343.2 495404.3 594097.3 837253.8 164.8955_98.1 - - - - - 164.8955 98.1 4 164.9095_22.6 6598001.8 2951913.2 4320829.8 4349698.8 4708874.8 4995816.2 4638753.4 4651194.4 5967229.8 4949368.3 5894025.4 5904187 5832246.8 4845546.6 5900521.9 5235361.5 4944901.8 4780842.9 5631065.9 5359171.1 6792431.3 4898630.4 5093336.3 6082265.7 6040190.8 3948872.4 4214561.7 4905457.5 5648245.1 6070091.3 4447581.2 4928521.5 6861100 4994451.5 4742006.8 6224291.7 5509070.7 5504070.6 5482598.7 5550290.9 5651386.4 5819924.7 5216029.5 4996741.2 4937696.2 5766327.5 5411845.9 4185330.4 4156340.8 3963457.6 2344919.5 2967587.6 4598870.3 4059130.9 5462273.4 4913669.7 7001837.8 5499279.8 4989121.8 5667797.1 6036773 4984348.8 4883983.4 4730416.4 5620223.9 5796870.5 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439124.4 529744.4 363345.4 415063 284185.4 352509.2 469937 258065.6 345890.7 324929.2 556071.9 589250.2 605161.1 433235.6 374441.7 446869.3 384001.3 425247.6 410755.8 409143.4 292044.5 300297.8 456835.1 498141.9 421852.9 435254.7 293920.3 300878.1 257625.5 445532.3 284687.3 265162.8 636213.7 559635.3 517173.4 462698.9 347820.4 333222.3 450721.7 381234.9 565304.2 593088.7 133981.5 174409.8 339688.4 417201.4 261838.7 464134.8 296277.6 592597.5 321986 506084.9 325615 302535.3 398984.8 377037.6 409969.4 588247.8 399496.6 464002.5 367234.1 300887.8 464974.4 335704.7 363238.7 348169.6 338698.3 410325.3 351316.1 113253.5 342559 299170.6 362730.4 346293.3 442489.8 310916.9 312443.7 545828.6 515566.8 452668.6 556626.4 416718.3 551709.7 445293.1 331433.9 285262.3 311092.3 526158.3 403433.7 155403.3 395575.5 286129.1 538910 560986.3 486127.7 429251.3 463396.5 301066.3 274535.7 444512.7 562236.7 513843.3 471663.6 293689.6 447936.5 391734.8 457786.7 507768.7 420516.1 272631.3 329074.6 462585.9 496709.4 404449 141380.9 363681.7 272567.2 287891.5 266793.5 355488.2 512117.8 456080.3 373894.8 166846.7 566689.6 421691.6 307461.9 353406.4 405569 513107.4 427098.1 415095.3 555951.1 349884.7 537325.5 483506.9 425355.6 380153.6 564552.8 342051 437495.1 214958 259273.9 235544.2 558580 422477.3 546794.7 419159.6 500037 342387.5 297577.9 447694.8 568197.3 219509.6 344466.9 430945.2 361659 298148.3 437401.7 434002.8 270347.1 657643 350101.3 399337 257170.9 384263 227969.3 234248.3 306453.5 264653.3 623378.5 526663.3 384609.6 203035.9 396506.5 151169.4 536085.7 264779.8 376022.1 474136.8 546105.6 436895.7 357787.6 406588.4 361015.4 372367.5 578909.3 466180.6 494329.8 446388 215824.2 320171.9 432978.8 485186.5 244775.5 416730.1 462081.8 435870.3 292016.5 571698.1 478784.5 436316.5 557974.6 258623.1 364971.2 433715.2 307112.4 460779.9 444329.4 342074.2 473557.8 220631.4 260779.1 454086.1 430362.7 164.9723_122 C18820 Dichlofluanid M-2H Unique NA 164.9723 122 4 164.9782_134.1 697139.3 512345.4 637200.5 337822.8 358053.5 429139.5 582885 444123.4 451632.9 726128.2 578303.5 560620.3 500914.3 523073.1 764626.1 709362.7 562699 551036.9 752015.9 611554.3 501419.1 504181.4 762438.1 814046.1 578789.1 677896.2 706853.6 777048.7 789712.6 701249.7 392247.1 789012.5 676226.2 551322 728574.2 591755.1 566484.7 576930.3 685414.4 520945.8 470815.7 527173.3 497838.4 277323.3 440166.1 571384 453895 537995.8 546914.5 577652 461269.2 388405.9 447647.7 432810.4 395575.5 673855.1 692544.2 685791.6 523469.5 549964 501950.4 346990.6 605712.6 674925.9 647319.5 716299.7 760573.9 706459.5 698854.7 471418.7 765773.7 527623.5 810690.2 535227.5 440399.4 239474.9 590705.9 518661 620330.7 583672.8 529651.4 444524.1 634722.5 671270 537846.6 633891.2 468158.9 558073.7 614937.8 702668.8 432738.7 707178.1 651064.3 570877.2 716069.8 756317.8 574414.7 595567.8 562809.8 383579.2 347644.6 471721.3 411740.7 538168.9 603971.1 633341.7 561389.6 473029.4 669687.9 509400.4 589562.9 523388.5 708182.3 639652.3 415130.2 609540.4 636716.9 493318.3 674701.3 549072.7 559122.1 668562.3 568098.9 450494.1 662220.4 421999.2 562404.9 567899.6 565746.3 697152.9 595283.8 657316.8 731300.7 578046.4 533293 245548.6 734365.6 530080.7 750998.1 697949.2 695230.6 790786.1 816437.7 817175.1 726163.7 681724.2 430053.9 538279.1 410369.2 426564.2 441250.4 580213.6 446026.8 520447 339138.8 656780 698449 670890 559635.6 333739.9 656710.6 670893.5 481879.2 672198.8 692081.4 619884.2 741103.9 705064.9 580033.1 575196.4 558074.7 740681.7 556151.9 535589 647196.3 747487.7 708103.5 708088.6 546155.5 372840.4 742457.6 506684.1 602065.5 745265.3 747825.4 636236.6 753119.6 356062.6 703920.5 545138.3 579328.7 682676.8 557941 769294.5 447680.3 719536.5 504614.4 391950.2 366358.5 402605.7 608292 637468.2 784868.8 656018.1 868122.8 888950.4 793971.8 485517.6 445395 465309.9 330563.3 503357.5 576318.9 343084 474189.1 442564.7 613329.1 554111.7 553152.1 480392.3 594950.2 464325.2 419938.1 450668.5 638126.3 649483.3 636066.2 575558.9 652836.2 674101.2 524739.2 566650.4 701552.8 458662.4 768320.4 711388.3 756272.3 706115.4 684029.6 583313.2 613260.5 665414.6 611168.3 555714.4 606625.4 470399.1 515674.8 164.9782_134.1 - - - - - 164.9782 134.1 4 165.0054_18.1 0 504359.6 0 0 80799.7 112359 167731.4 121323.6 144664 0 283030.1 31478.5 419040.5 27933.5 14930.4 475263.8 101637.7 41735 26229.8 495779.2 259435.9 228548 400041 4479 200943.2 520574.9 0 31615.9 34509 132836.7 482080.4 397394.6 31270.7 0 40260.3 0 11782.1 842287.8 216235.1 411365.8 309699.9 0 43630.7 0 30229.7 33156.3 14461.9 15513.2 8454.2 0 15228.4 0 0 0 74740.6 76010.4 356238.1 439167.1 66374.1 57459.6 122025.2 93395.3 90215.4 842069.7 171927 81381.1 66528.1 52509.3 78652.9 126205.2 626955 41466.3 740658.7 79897.8 0 0 69077.4 105897.1 138820.2 73095.1 142443.1 117769.2 194151.7 49608.9 81535.4 298368.2 67792.2 89637.3 484499.7 51916.4 331244.6 62237.9 57754.9 54192.4 44825.3 107550.9 73141.9 206463.7 0 199429.6 0 0 0 118754.6 218475.4 125595.8 159470.6 125385.8 111807.7 179284.3 163209.1 113693.2 192487.5 136642.2 210214.2 141850.9 113285.1 133661.4 119752.7 82338.9 133160 230005 82226.1 551146 132581.7 109392.1 265047.2 138392.2 120503.8 145711.3 100892.3 134389.7 174760.8 129693.5 69346.9 146838.2 147377.7 1039768.3 138036.8 74037.3 103052.3 192182.4 124300.9 62919.1 206432 175918.1 0 0 0 79590.4 0 235934.3 103164.4 269968.7 85672.7 114610.1 78829.6 95446.7 80443.8 110836.3 97726.7 105281.9 96023.7 88543.8 117507.8 170208.2 546080.8 123884.5 95932.2 136525.6 202011.9 86799.2 95459.5 1333990.3 408959.6 102234.6 136213.4 121022.1 120309.3 146787.1 348840.1 116811.6 99636.1 76938.3 157711.2 107137.7 108793.9 92236 146654.8 111029.8 484534.2 105522.8 122414 159236.2 106253.6 119799.2 128059.8 0 122411.7 79478 267241.1 1100399.1 149587.7 92528.6 68753.8 105875.4 95947.2 105661.3 146674.5 83763.3 130607.2 54324.7 137905.8 83472 148809.9 88342.8 114245.6 186584.9 105986 69083.7 134596 153294.1 0 884584.1 126969.8 208391.7 152308.2 137820.8 78778.2 183602.4 218906.6 143691.6 119793.6 62327.2 511891.7 80010.4 108667.2 163360.8 108346.3 78950 83836.7 93645.1 128271.4 107237.9 417671.4 163553.3 109103.9 165.0054_18.1 C01359 PQQH2;Reduced pyrroloquinoline-quinone M-2H Unique NA 165.0054 18.1 4 165.0193_158.7 10690346 4018015.9 4192208.1 3397366.7 3106901.6 2750227.3 1827608.3 2533119.3 2527622.3 2417982.4 2533567.3 2390907.4 6570589.9 2889726.7 3493484.9 3528182.2 4687524.7 1334373.8 1911750.2 2995508.6 2224801.8 1346600.1 6168009.1 3160894.2 1796363.4 3347262.6 3450329.2 2735895.7 2677864.4 3073451.7 2641935.7 3251363.7 2296105.7 1860459.2 2534949.5 3180482.1 3031824.3 2564100.1 1867583.2 1292003.2 2926495.1 2523060.4 2408357.9 1949105.8 2922799.6 2016323.9 2497835 2204755.6 3481168.5 3487698.1 3461029.4 4158153.1 3913597.3 3885018.8 2906193 3082847.1 4201994 1604850.3 1457148.4 3986738.8 2709782 2023841.6 3405872 6488167.3 800953.6 2094359.6 3210047.7 989999.4 1646849.9 3326244.6 1779665.4 906551.1 2266633.7 2425150.6 4072440.4 3875435.5 4107841 4579709.1 1457571.2 3322704.8 4325329.9 2579460.9 5218953.9 2873933.5 614733.6 3372320.5 4732735 1771777.1 2285268 2137391 3043409.5 1039628.1 686132.8 4589275 3387620.4 2480948 2099589.2 5083184.9 5146537.3 5164457 4119395.9 3714133.7 3343235.1 3861590.8 2649733.2 2393462.6 3519809.9 0 3727763.5 2316405.9 1761440.3 0 4235228.2 3587893.1 1827980.1 2520906.7 4164931.5 4641091 1730404.4 2516432.8 933578.6 3897835.9 3136206.9 3435299.2 4520568.1 4346517.3 3824377 1631700.3 4684356.7 2919456.9 1292341.8 3317199.2 982730.9 2729366.6 2968903.2 4701346.5 4891868 1591478.2 2051183.2 4086389.1 933719.3 3233978.6 4644729.6 5591627.9 4832821.7 2662628 2339662.9 3425725.2 4487180.6 4428503.4 4491678.6 2850862.9 4283326.1 3323867.9 1494159.9 1556693.8 1329383.3 2802943.1 4246787.8 2082049 4767191.2 317896.5 2019118.3 137710 2904163.9 1797920.4 1972504 1607514.6 2870085 3701779.9 4382902.2 1568164.8 1846088.7 4894981.3 3923665.9 4535051.4 1967846.3 3368372.9 1407700 4965672.1 1496150.2 1468927 3731701.4 5015060.4 4166815.8 4782010.6 1941987.6 4791780.2 3643815 198181.4 4866391.2 3303995.9 4796740.3 1590201.3 3373680.6 3440553.8 2870346 4286724 5724714.5 5290048.3 1952112.2 2684749.3 3195890.7 4529672.5 5078266.8 1794348.1 2359136.8 2406462.7 3503673.7 3829122.4 2943516.5 1042954.9 2718317.3 2607964.2 2734248.1 2977171.4 1965142.6 3302100.8 0 3029000.6 155014.5 3473222.4 2847542.6 2550481.3 3564972.1 1831049.4 4863440.2 3478958.7 3430532.6 3981868.7 527208.8 4268461.8 6051069.8 5053416.4 193300.9 1895331.6 1887856.9 3644126.5 2347956.4 1551720.5 4589618.8 3918862.5 3607364.2 4073308.9 6416351.8 4014822.7 3715342.8 165.0193_158.7 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 165.0193 158.7 3;3;3;3;3 165.0193_290.8 2357905.8 986667.5 1198721.9 905969.4 865935.5 812590.9 907436.6 1053050.2 791357 1114032.3 1131742.5 800630.7 747076.1 619990.3 1169452.7 1103780.9 947130.9 900888.2 1250260.3 437349.2 687982.1 886557.7 854095.6 535582.7 892340.3 1002645.6 870246.3 1016367.5 676845.2 786418.9 950206.7 948992.5 856143.9 1077145.4 552238.9 1102504 959143.4 1193408.5 888966.9 651060.4 663840.3 1290418.5 1251134.3 615034 949270.9 956616.6 547615 1063018.1 948331 1056282.6 921151.2 817998.1 1081689 1036507.1 982656.1 726357.7 1166077.4 1042074.9 940751.5 913670 612091.9 823156.1 793509.9 1002163.1 893067.8 964363.2 703758.5 825667.6 886606 834326.1 1119948.7 1052820 829506.2 756753.2 935353.2 720812.9 633319.9 2627152 746589.7 1366590.3 902578.1 794657.9 751309 932081.9 900638.1 993911.1 1160861.5 720511.5 875780.1 925733.1 705970 546117.2 921143.8 901956.5 896009.3 667543.9 1139483.4 929135.4 1048144.3 963907 827669.8 761726.7 820162.9 666543 1068145.1 868565.9 783919.6 793794.4 842931.3 914384.6 557308 1033280.6 1013426.8 619030.8 1021623.8 656352.5 1103302.8 908913.6 897531 1176482.7 829603.4 664363.2 750028.9 811493.2 1036275.5 1183808.7 962056.9 725669.3 972611 725828.9 485064 1239381.3 625689.8 1197785.2 718910.6 867220.5 996551.1 1995701.1 1076846.8 1386381 1081248.9 741177 853516 562167.8 854200.2 966817.1 1265619.9 993312.7 798077.8 491474.8 618777.3 723258.8 658813.7 655995.2 1334299 498685.2 603670 578546.3 451786.4 735431.5 759953.7 827233.2 533087.4 665974.7 496133.1 1538465.5 1077366.1 896447.7 1047141.5 639940.8 646013.8 861486.3 1154105.6 1144057.3 1073627 1178976.8 1472342 835313.4 869040.7 833724.8 1083354.1 941044.5 849033.2 1288448.7 1473980.8 1203577.4 1073418.1 1096855.2 970016.5 1307909.8 767145.4 942656.1 1285744.8 1462006.9 1408501.9 1001662 1405958.8 1149461.2 794940.3 896675.1 897276.9 939495.1 1223794.6 2878160.2 1053951.7 1022151.8 1004718.7 887333.7 845321.9 791782.8 815210.3 1037989.5 1173026.9 901706.2 778581.4 803331.6 1243891.3 953918.5 931321.9 1115761 1080835.2 908697.9 834852.1 911989.5 1366701.7 882298.8 995324.8 787109 919002.6 854451.8 947001.9 840722.7 841603 919020.1 868518.1 813297.6 862215 887093.4 847441.6 784655.1 732827.4 998760.7 815084.8 917925.7 732480.6 755404.6 631498.3 165.0193_290.8 C01606;C03590;C06337;C14096;C14100 Phthalate;o-Phthalic acid;12-Benzenedicarboxylic acid;4-Hydroxyphenylglyoxylate;4-Hydroxybenzoylformate;4-Hydroxyphenylglyoxylic acid;2-(4-Hydroxyphenyl)-2-oxoacetate;Terephthalate;Terephthalic acid;14-Benzenedicarboxylic acid;3-Formylsalicylic acid;2-Hydroxyisophthalaldehydic acid;4-Formylsalicylic acid;4-Formyl-2-hydroxybenzoic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 165.0193 290.8 3;3;3;3;3 165.0407_208.4 2777666.9 2041348.8 1915385.3 1907929.1 928466.8 1464899.1 1610486.6 1391961.3 1591062.4 1348497.9 1598845 802123.2 660723.3 812158.8 1392335 865349.3 1862310.5 933832.9 1305536.3 902361.8 983355.5 809079.8 746159 712951.2 1836778 1532201.9 1240300.2 1286715.2 1382401 1076489.9 973378.4 1722797 863978.8 751737.7 1237905.8 1651938.1 1235924.3 1415364.3 1074046.4 935825.7 1258487.3 1259750.1 1888648.7 1252643.1 1166198 1224024.3 1180568.8 1765290.4 2806017.9 1453367.1 2220140.3 704796.4 1041858.4 1350763.4 1114697 1936818.6 826300.9 1039382.8 1211486.7 540744.4 691219.4 1231292.7 1410906.6 495135.3 1625771.4 464972.7 1094278.9 1537059.5 1682870.8 1146649.2 816185.3 610047.2 1263023.4 1805677.2 1147764.1 1580752.8 2495222.8 1822846.2 1076912.2 1124224.9 1110333.1 1533000.3 1680842.6 2251756.4 1669012.6 2039501.7 1793355.5 1605576 2600097.7 2206864.3 2069224.9 1625545.5 1162329.4 2033281.3 1592864.2 1084247.1 1062840.1 1082168.1 1764922.8 982732.6 1501089.5 1516890 747315.5 2665603 1276347.7 2078704.3 690496.1 766512.8 896816.6 1151221.5 1520018.2 905611.4 1560995.4 1339370.4 1253968.1 1516427.4 1338589.1 1145273.6 752688.3 1138884.1 873190.8 1283519.4 1665615.2 880891.3 2563494.7 1857152.3 846842.9 1031218.4 1314320.6 895129.9 2209824.4 1097488 1132616.9 1971087.8 1715907.8 2012492.1 951619.8 1493263.1 1645837.8 1520072.6 1835775.8 1092812.1 1548443.9 2644228.6 1123971.6 1650337.7 1282024.1 2171304.1 1532814 2003967.1 2383217.3 3130436.9 906071.2 1424191.7 1247587.4 932354.2 952979.5 1359728.7 1127154.9 1440620.1 833606.3 730347.9 2196478.9 1027120.9 1121486.6 644374.5 1283145.3 1289500 1294435.3 1188573.2 1074658.5 1336479.4 1530446.2 667590.5 1975853.7 944210.4 2019407.8 923590.7 970047.3 1408282.2 1292164.5 1046081.3 1505898.7 1234483.4 1747311.8 1372162.8 1099696 1130016.5 1118673.1 1766856.7 2767207.9 1283124.2 1004437.2 1297923.1 1919348.9 924687.6 1710132.8 1233533.9 1662377.1 854669.2 402439.4 2135421.2 1184732 1555790.4 553172.7 1014658.7 1050664.9 1246910.1 2251154.2 2310585.6 710994.2 670466 1125977.9 1518884.9 746273.7 1345384.9 864056.8 2538642.6 1344388.7 1441511.1 1322770.2 818509.3 1865283.2 1619982.2 1572938.6 1602011.8 1937917 1999021.2 1340386.1 828451.5 1252326.6 1147983.2 918489.1 1506438.9 2089587.8 2146636.2 1286155.5 2334527.7 1498823.9 849202.6 1541077.3 1132671.2 845330.8 960213.5 1375205.6 1428066.1 1622788.6 165.0407_208.4 C00502;C00545;C00878;C01685;C05411;C05412;C16353;C16357;C16358 D-Xylonate;L-Arabinonate;D-Arabinonate;D-Arabinonic acid;D-Ribonate;D-Ribonic acid;L-Xylonate;L-Xylonic acid;L-Lyxonate;L-Lyxonic acid;7-Methylxanthine;3-Methylxanthine;1-Methylxanthine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N;InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N;InChIKey=QXKAIJAYHKCRRA-WCPAMKQWNA-N;NA;InChIKey=PFWLFWPASULGAN-UHFFFAOYSA-N;InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N;NA 165.0407 208.4 3;3;3;3;3;3;3;3;3 165.05_295.7 0 0 0 59269.6 109065 0 326835.1 732375.4 187628.8 0 0 239893.9 177279.3 538784.8 71075.9 315116.1 370057.1 302921.2 262886.4 258807 91666.9 180311.6 278045.6 310780.1 650924.3 423163.3 779473.6 319736.1 1336401.5 440427 435633.6 532966.4 342296.3 409018 567434.7 420983.9 444136.7 543687.7 530964 253727.3 394777.8 818814.8 510529.9 393685.7 1288836.7 542243.8 531758.6 443964 592762.2 495995.1 1047686 242834.6 1007205 838796.1 575789.8 528338.7 450215.1 343320.8 286121.7 786260.4 531660.9 284185 338602.2 740521.5 265028 201993.3 860256.3 115047.5 1418944.5 619235.3 340424.5 188105.8 476251.7 294859.5 221085.2 436142.8 566613.8 840925.8 691185.5 185909 384713.4 559610.6 189482 594820.6 368248.4 214282.9 158597.2 307161.4 278530.4 1107828.9 319538.1 460108.7 525896.6 306086.7 156281.3 370548.6 541856.3 158735.6 423732.4 323477.9 1414300.4 797546.5 314879.9 950919.8 363973.4 374276.8 282690.6 421875.8 1164762.5 319853.3 252374.2 310209.9 340634.6 218018.3 1142238.7 362553.6 594314.2 549721.1 572384.6 290083.8 222187.8 181537.7 557897.1 228072.4 364145.1 292207.6 272148.9 318403.3 265395.9 355143.5 415251.2 617974.5 799864.5 284369.6 444783.6 597023.6 269483.9 500266.6 477511.4 338468.8 410498.8 1009416 377628.8 303837 309318.1 258388.4 253678 218359.6 314549.5 435002.4 797903.4 317485.6 457093.7 452614.9 1053526.6 561286.6 306815.9 282994 294606.4 545869.2 439405.8 335616.5 475985.4 319718.1 995260.4 186873.2 425733.2 744317.7 244369.1 433517.1 395782 842387.5 172053.9 480052.4 410400 136821.3 334308.5 614535.1 251128.9 793060.4 187521.7 189908.8 158354.4 168453 374196.9 513155.3 592234.7 515849.9 444048.9 165637.7 407807.4 321858.6 1492563.2 86375.9 538764.4 299279.5 266893.8 315122.6 1158962 602985.2 430107.6 608372.9 135269.9 178482 843700.8 286194.2 315145.2 567567.9 900354.8 360007.1 594327.1 123210.7 690929.7 156526 796809.6 804507.8 627559.8 40142.4 841112.2 456446.4 142915.8 321210.7 637492.9 597681.5 401345.1 469854.8 1413674.9 484671.2 815775.2 584067.9 309103.6 368266.3 430763.5 110217.1 286032 529819.2 193243.3 325468.8 349640.4 220175.5 23242.7 216734.4 730667.9 62905.3 278460.7 922325.6 617784.2 165.05_295.7 C07665 Ethionamide M-H Unique InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N 165.05 295.7 3 165.0548_45.2 7857870.8 8458532.1 7399481.9 8160438 8909235.9 8009187.2 10142685.2 8901184.1 12399292.1 13457304.5 16059445.8 7627451.5 6957029 10419022.4 14101875.1 6875738.6 7745780.8 10833473.4 10984547.8 8501345.7 8984696.9 10782505.7 9662476.1 7457409.1 7800225.2 7977793.5 8248119.6 12061628.3 10557306.3 7816403.1 8966995.5 9700889.6 12419198.2 33646814.6 16453580.7 12487222 7373729 7411609.7 8904115.4 8316082.2 10751871.6 7730229 12023530.6 9986266.8 33752144.6 9699232.3 6817484.4 8011270.2 8054389.4 7810368.7 9610351.2 9339615.3 5060264.6 4248234.8 11241557.7 16073922.8 4540221 5145911.8 13835149.2 12464763.2 9687977.3 17496697.8 14057033.4 12334829.9 12215598.1 9257812.4 19711652.2 5734112.9 11976148.5 10288690.1 12813946.9 3711568.1 8509760.6 9309100.6 5665970.3 5708382.2 5841140.2 9089349.4 13771792 3576630.9 22203277.2 4390496.5 13470600.1 4296476.7 13985796.2 18018583.3 11374892.7 10721255.2 13184265 9539753.6 12890773.8 21486722.4 8806575.7 10689466.9 3588934.6 11497255.8 10366912.9 8810021.3 5492215.9 10599911.2 9540634.4 7739397 8716723.9 20023666.3 4947181.4 7125758.4 11776517.4 7327850.9 6757732.1 9156029.4 10858230.5 14554459.7 11600564.4 9939423.2 7467738.9 10579632.8 23326350.7 8766085.3 7822878.2 31156470.9 7210167.2 10355777.1 8031125.1 7193711.5 8410640.4 7697708.2 9599254 7246816.7 7873233.6 6952021.4 7192744 12205529.7 12194115.6 15708622.6 7141678.9 13753657.9 10581146 6094952.1 26541260.2 7870188.4 9774853.4 12685153.3 7235079.8 8322650.3 10119243.7 9221457.3 11795946.5 11900880.6 11438401.3 10355687.5 9306890.1 4997070.2 7369507 5266668.9 14184905.9 5781823.6 2888807.5 6953395.9 5208735.4 4569625.2 11571114.5 11525014.9 11387905.4 6873090.5 11901479.1 15161814.7 6358263.4 24945316.8 6611567.6 3865033.7 10614818.7 7840115.7 10176471.9 7868579.4 6183346.1 11261867.7 10781986.1 5501637 8939716.9 21282593.7 6747238.9 13038875.4 26439978.9 9818364.4 13017330.7 13948868.6 13947331.1 7802879.8 8968032.3 6738676.2 10393157.7 12862714 9857208.1 14850752.2 10115163.5 21599922.9 14833989.3 9420484.1 10121631.9 10688047.7 6847219.6 7351886.4 4118229 21975927.3 13059547.3 6571551.1 10567485.6 10578559.8 10501975.9 13768622.7 5669448.6 5907502.8 10298929.4 14897360.8 6571324.2 5670019.4 8948857.6 11413414.9 17418923.3 12077323.7 16208212.9 9940482.2 5784325.4 5361293 18895090.2 5110704 10547438.3 6192168.9 15007776.4 12027106.6 7486282 11089186.8 20344757.3 13141918.2 4343652.3 3157648.3 9543978.1 5327173.1 17643643.4 7997983.4 5747893.8 16608874.1 20515964.3 6461762.1 7836246.3 12912018.9 9322647.1 165.0548_45.2 C01198;C01456;C01744;C02201;C02363;C03080;C05581;C05607;C10712;C11380;C11457;C12206 3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate;Tropate;Tropic acid;alpha-(Hydroxymethyl)phenylacetic acid;Phloretate;Phloretic acid;3-(4-Hydroxyphenyl)propionic acid;Veratraldehyde;Veratric aldehyde;34-Dimethoxybenzaldehyde;3-Ethoxybenzoate;3-Ethoxybenzoic acid;4-Hydroxyhydratropate;3-Methoxy-4-hydroxyphenylacetaldehyde;(4-Hydroxy-3-methoxyphenyl)acetaldehyde;Homovanillin;Phenyllactate;(R)-Phenyllactate;Paeonol;Apocynin;Acetovanillone;3-(3-Hydroxyphenyl)propanoic acid;Dihydro-3-coumaric acid;3-Hydroxyphenylpropanoate;3-(3-Hydroxyphenyl)propanoate;Caffeyl alcohol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N;NA;InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N;InChIKey=WJUFSDZVCOTFON-UHFFFAOYSA-N;NA;InChIKey=ZHMMPVANGNPCBW-UHFFFAOYNA-N;InChIKey=GOQGGGANVKPMNH-UHFFFAOYSA-N;InChIKey=VOXXWSYKYCBWHO-QMMMGPOBSA-N;NA;NA;InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N;NA 165.0548 45.2 3;3;3;3;3;3;3;3;3;3;3;3 165.075_25.3 2709159.9 3971198.8 2369063.5 2645933.2 4847880.1 3094893.7 2358749.8 3073870.2 4292445.9 2873288.6 2788638.5 3191401.3 2661362.2 3679576.1 2989803.4 2110575 3783223.2 5891075.8 2221752.6 3069126.4 3389757.2 3434905.4 2087632.6 2673254 2855175.9 2468243.9 2440796.8 2235600.8 3453913.3 2890077.5 3365573.9 3461105.3 3791814.4 2472881.1 3824257.2 2679139.5 2837377.1 2269083.2 3332002.3 3383979.7 2921119 2835171.6 3276562 3196028.5 2053440.1 2742801.5 3419877.4 3027514.7 2690493.1 2805322.9 3817348.9 4672584.2 2828854.9 2729884.9 3117400.6 2701104.1 2737071.1 3141876 2300193.2 3229111.2 4042210.1 4016593.8 2818789.2 2690928.7 3596675.2 3959446.5 3685774.1 3362164.6 2358799.5 3708869 4524277.7 3287057.4 2830064.5 2436335.4 2772629.1 2495422.6 2529004.7 2684860.6 2893721.2 2738502.9 2054016.6 2107592.7 3227500.1 2431236.9 2433926.5 4297431.8 2626110.1 2402503.8 3722482.1 3167097.2 4040202.6 2325005.4 3267001.1 1534517 2932949 2921229.3 3669139.7 2772329.8 2785994.7 4326470.9 4150732.6 2674920.8 2623857.1 3378308.6 2316515.2 2492958.2 3542305.8 2685910.3 2528811.8 3310433.1 3403726.7 2062095.6 3775512.9 2918411.7 2365542 2514376.4 4153795.3 3450889.3 2344391.9 2437342.3 3844806.5 4404147.4 3607936.9 2864506 3104881.1 3195552.6 4732286.3 3229736.2 2467530.4 3235598.7 3025127.7 3275784 3871777.8 3622008.5 3054208.3 3172561.2 2954487.3 2216947.2 3079518.6 2334923.4 3685181.6 2713163.1 3136846.7 2676944.6 3846391.1 2959203.4 3018013.8 2745879.5 3855562.7 4336081 3415707.6 2392347.2 3462470.2 2200231.7 2558551.9 2779267.7 2550366.9 3108066 3159721.9 3401022.7 3129223.9 4252524.2 2237331.8 3465847.3 2956188.5 2575979.3 3162926.8 3404429.3 3692496.8 2995565.4 2991108.4 2137783.2 3002387.6 2710069.5 2693044.9 2574123.3 2911361.7 2393392 2561493.9 2588632.8 3310158.8 2518543.2 2255741.8 3217097.1 4295467.1 3522728.5 3699598.2 1847477.4 1897434.7 3567934.8 3658893.1 3634738.8 3579966.7 5124532.1 2840299.7 2683710.9 3493725.1 2139110.9 4287549.2 4637737 2534218.9 2636343.1 3455483.2 2751291.9 2872147.8 3191438.6 2908151.6 3581347.3 3311067.3 3044831.9 2853673.8 2866941.7 3134073 3840148.4 4557161.6 2262037.6 3481694.2 2385872.2 2072308.9 3468820.9 3274337.6 3249667.9 2544545.1 2195337.4 3034886 3923381.5 2834195.7 3780447.6 3466269.6 2984439 2763927.1 3077758.9 2393693.1 3522642.5 1551905.3 2587249.7 2418155.5 2736397.3 3164707.3 4410502 3201531.3 4157347.1 2367312.8 2358843.7 2408271.2 4686531.2 2174282.1 165.075_25.3 C00079;C02057;C02265;C07527;C18090;C18747;C19565;C19578;C20487;C20488 L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;Phenylalanine;alpha-Amino-beta-phenylpropionic acid;D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid;Benzocaine;Ethyl aminobenzoate;Tricaine;3-Aminobenzoic acid;m-Aminobenzoate;Metolcarb;Tsumacide;MTMC;4-Hydroxy-1-(3-pyridinyl)-1-butanone;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;(R)-3-Amino-3-phenylpropanoate;D-beta-Phenylalanine;(S)-3-Amino-3-phenylpropanoate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N;NA;NA;InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 165.075 25.3 2;2;2;2;2;2;2;2;2;2 165.0921_62.1 26142596.4 32223474.9 32094044.5 32368601.1 29266365 41689279.1 43127340.2 29454717.1 70383001.1 128643163.9 62429823.8 38344751.5 27397158.8 19421980.1 33733170.7 28088703.6 31370659.1 36297324.7 78383511 46875359.1 106655224.7 34033827 40651992.6 41008997.2 30647944.8 35325689 35555330.9 70015462.9 33879311.2 58805508.3 34486255.2 30820949.3 94303362 103669040 23028779.4 87943562 41795094.2 32190268.3 21871232.1 33581938 57303136.5 41911417.1 35045310.8 45221032.6 133703952.3 47872252.6 32485874.2 19935721.9 34624340.1 32928991.4 38122106.2 30623733.7 31443882 29903784.8 63584961.7 37021517.6 57229489.5 54535374.8 113808586.1 30417898.7 45513422.8 32678897.9 36919751.5 65163927.4 48654152.9 90497598.4 22512617.9 62342628.8 115922520.8 112501701.5 26582254.8 36461587.3 42012566.3 35333274 31009363.3 30926611.7 30825181.7 51649716.5 21122975.8 23412572.5 104297313.1 23354982.6 50681875.3 24464047.3 57973198.2 22302091.9 54222035 39996673 30517574.4 88693205.7 45518895.9 101673145.6 32601182.3 32776100.3 26402946.5 22689952.2 43910816.9 28005910.1 27807215.8 30728451 30000079.9 28699274.9 27722961.9 44460710.7 81021657.8 74293278.8 56344765.9 14322144.9 59284149.4 53920851.2 29783598.4 34741710.1 32971579.1 30652085 105278826.7 29902161.4 59007005.3 64275126.1 16613702.7 61352651.9 11510452.7 72145372.4 38603629.2 28836396.2 63402931.9 53225240.3 30550168.1 32134070 72742489.1 46630112.5 20993214.4 125062387.5 71980081.3 41446390.9 20079606.8 120187765.4 49308870.5 23885725.5 64676473.9 61482557.9 48087374.6 37887906.1 10340634.8 43986979.3 58353627.3 61664855.7 36915511.1 38287498.3 33193326.5 36839505.7 39204535.9 30301329.9 49827584.7 46549492.2 175826126.6 37499355.1 44086789.4 54734648.8 47222999.5 23181740.6 27106361.6 34968565.2 43395883.8 80632530.4 81353072.8 39151753 130325638.9 57755843.5 32548512.3 45598672.7 71338909.6 33449553.5 27162262.5 36985913.4 31630660.2 21798866.3 49668340.6 22383126.3 43514655.2 43455431.8 34688078 28722653.3 57219081 21655653.4 44872555.4 33223997.4 65405731.9 35785381.4 37247025.6 40230744.2 31137208.2 30007163.9 60630101 43871275.4 58744183.6 39733628.2 50133438.3 32752033.6 37191761.8 33649297.4 32075956.9 31798272.3 33363673.3 38957679.3 60560369.5 36141270.9 64370163.8 55564500.2 83780712.2 76766893.2 63246964.1 68292637.3 65184463.8 25741814.7 37706111.6 105540595.4 104519200.9 86758509 24468063.8 61971315.4 49156996 65647565.1 31337485.7 31088424.3 31956747.6 19969056.1 39193539.1 32445862 28797569.3 17727071.2 92343289.2 17459886.9 28757357.7 26652506.3 7823806.5 97139694 46310181.3 22465789.8 92513658.4 50910888.4 15393113.3 31430618.2 43079887.7 30071741.7 29962902.5 34768719.6 23279612.2 165.0921_62.1 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 165.0921 62.1 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 165.13_66.5 148554.1 155192 190407.5 208041.8 259924.7 590934.5 579672 296702.6 773417.5 1582316.7 851510.6 401365.6 292828.8 106955.5 302531.7 234751.4 273147.8 363947.2 892826.1 485471.5 1275880.6 441383 560337 410718.1 297425.4 194559.3 202135.3 800869.3 606849 661094.7 314310.8 330120.1 1147965.5 1192452.4 314458.4 993407.2 508961.8 414809.6 158119.8 353635.5 540666.5 589288.8 390129.8 467309.8 1652357.2 687825.7 296688 204447.8 201237 207183.3 250530.9 156026.5 183727.6 189649.6 822926.9 416101.5 601119.3 799071.4 1294819.1 255403.2 534270.1 388881.3 400779.6 804350.8 597958.6 1075714.8 211113.8 632988.1 1377154 1318152.3 313235.6 336139.2 612907.6 274265.2 190642.2 141572.3 274182 612581.4 203342.2 256873.8 1296147.5 164437.8 545396.5 261238.7 771860.7 187336.7 839069.2 314298.6 350635.3 1051837.6 369811.4 1124094.5 268791.1 269554.3 249164.8 180983.2 542351.5 173935.5 189124 225002.5 139760.2 133478 122888.8 417526.8 936560.6 759593.7 625848.1 94661.1 781837.4 630328.5 274367.8 296415.9 349868.7 242678 1361398.9 318072.2 843343.1 688000.8 114226.8 786365.2 0 948908.7 377990.5 121977.1 683246.8 560314.8 589701.1 262950.1 785188.5 405423.5 68254.9 1427195.6 803959.2 426424.6 57605.6 1309453.4 485568.8 0 736311.2 732936.6 656505.1 457151 0 389185 827203 769327.5 228708.2 251617.6 210657.2 348344.9 351481.7 297814.3 439531.3 465051.9 2716319.4 357875.1 407827.2 544646.8 482180.5 304786.8 349750.5 539490.1 453986.8 799269.6 825674.9 627340.7 1280877.6 615975.6 479847.5 404102.2 657747 290748.8 272367 293564.1 291958 292063.5 493584.3 242423.3 504216.9 479352.8 604742.8 329851.3 541727 242706.7 383573.3 378195.4 654699.6 348075.1 361067.4 421108.9 414369.2 307497.8 525786.8 388558.5 647155.1 416399.7 416726.7 411527.3 314497.6 307899.3 261207.7 257406.7 419585.6 618105.3 778589.4 362714 714073.5 571867.7 960076.4 655776 607707.8 673568.7 801743.8 216427.5 371874.2 1265614.7 1588179 981772.3 202448.1 876447.2 580350.7 778385.5 218525 223518.2 449056.4 289067 409811.3 305384.4 266409.3 202057.1 1090550.8 92271.1 199625.1 194631 0 1110595 413436.4 235042.8 752979.1 460905.3 60454.2 391836.1 379385.3 198744.1 210432.4 242492.8 164888.7 165.13_66.5 C07512 Tetraethylammonium M+Cl Unique NA 165.13 66.5 4 165.8366_28.2 15639422.4 4288689.4 5439085.3 6116907.8 14516350.5 8643584.9 14870343.4 11710760.9 11375511.3 10217454.6 12474328.1 10206682.9 11720791.5 12799531.7 13943894.7 11886799.2 9284734.9 9427987.4 9973359.8 11428430.8 10904387 10755891.2 12724589 11280592 11026246.3 4726881.8 3286801.7 11192447 9751421.9 10340700.7 10631746.2 11108284 10055766.6 10721825.8 5716084.6 10580202.3 8996643.7 10333313.2 10424378.7 10471483 10306824.2 9080730.6 10230855.5 11825325 11079859.2 11866920.6 9776474.2 9803727.6 5309731.6 5816462.8 2306173.2 4782895.2 4184594.8 3507362.7 11045267.8 12339948.4 10194040.3 10982816.9 12245248 12739422.4 9989494.7 13728790.2 12911892.5 11978515.8 11640137.4 11363291.2 11507363.3 12283311.4 10652129.6 11702386.9 11750394.6 11348760.8 11704515.8 11805671.7 2721181.4 3918955.1 10087634.1 11420195.7 10612485.4 11748913.2 11003280.7 12195082.8 10434551.9 12010718.5 10176136.6 11003757.9 10281421.8 11095638.4 11123213.2 11170089.8 11903838.4 10291854.7 10581664.3 10699728.9 9576728.1 11100943.9 10277596.4 4451439.2 3337037.5 2651907.1 2925907.5 3563135.6 3840313 11792186.1 9321948.2 12122876.8 10663921.8 11902460.9 9383865.6 13064337.6 12270978.9 11930580.1 11916530.7 12076578.1 10114403.8 11073941.1 10002344.9 11427479.1 11572124.6 11333859.6 11510911.7 10208747.1 10191072.6 4445495.1 10162421.7 10398849.8 6915609.3 11289467 11867316.1 11290051.2 11385719.7 10942504.5 10477256.7 9937666.2 10735800.5 12059703.5 11593432 7959187.9 9670168 11613741.1 11434369.1 10242050.7 11744475.2 11877446.6 10602142.3 12073782.7 4785288.5 3988640.9 3196074.8 3757558.6 3579037.4 6940317.5 12118501.4 10808293.1 10470698.1 10342900.2 11926428.5 12725209.5 12515245.9 8122419.3 11990206.6 11961610.3 11608958.5 10584721.7 10206247.2 7186559.9 9598169.7 9994383.8 11890953.4 11580215.6 11453290.2 10439271.1 11224861.1 3874131.9 5787249.1 10706728.7 11156722.2 12239707.9 11316159.8 11561366.8 10999093.4 11074522 10667742.3 10994137.1 10843029.2 9661818.9 11749627 10782079.5 12392084.4 11133311.7 10292884.2 10096527.8 10235418.2 9349321.5 9825157.9 11987216.6 4404418 2795749.5 1614162.2 3066763.4 3956069.6 3818755.5 9520219.9 11510017 10979181.9 11347292.4 13658110.8 11707619.4 11456419.1 11148009.6 10785043.6 11974826.8 11646888.2 12552200.4 11008387.1 12687881.4 10663683 12627523.5 9580356.5 10563202.6 11242834.3 11389823.3 3354811.5 3063211.4 10251026.9 10808116.9 12163256.8 11392323.3 12464566.4 10085244.2 11104489.3 10116135.1 10564771 10747382.3 6747064.2 9889122.8 10050245.5 11863212.2 9509569.1 10739450.5 10471568.5 9695988.9 11335105.4 5387125.3 4895101.7 4379800.9 8783689.4 165.8366_28.2 - - - - - 165.8366 28.2 4 165.9791_63.3 0 0 0 0 0 0 319120.1 0 0 0 7687171.5 1817014.9 0 0 3382004.3 0 0 0 0 0 0 15727898.2 203591.1 15017785.1 0 0 0 5714026.9 0 320883.7 0 0 0 5047262.5 0 1085927.1 0 1774251.7 1002266.6 0 0 0 0 0 0 1144935.5 0 0 0 0 0 0 0 0 0 0 242450.6 0 4410551.8 137137.8 0 10060755.5 580543.5 0 12572097.1 0 0 9415719.4 1891658.5 6629379 0 5727700.9 0 0 0 0 2306497.9 0 0 0 8351232.3 0 0 0 0 0 0 0 0 0 13240406.6 0 15191948.5 481631.1 0 0 0 0 0 0 0 0 0 0 0 0 0 764557.1 0 0 2354804.2 0 0 211346 0 643427.3 0 3941530.4 0 0 0 0 0 0 0 0 0 3499919.3 3674810.1 0 14492497 0 0 0 0 11389063.8 4914620.9 7059188.9 0 0 0 0 0 1850241.8 0 0 0 0 0 0 0 0 0 6945310.1 1945469.4 0 0 0 0 0 0 0 2255360.9 0 3035501.4 0 0 0 1204184 0 1505724.4 10434119.8 0 0 0 0 0 8189205.4 0 0 0 0 4273214.2 0 0 0 2017757.7 0 1081990.6 0 0 0 0 0 0 947383.3 0 0 0 0 0 0 0 3783178.7 2998158.8 335721.4 0 15083864.6 0 4670529.4 0 0 0 0 0 6405128.8 660352.4 13529994.3 0 0 451513.6 0 0 0 0 0 5275784.9 0 499862.6 0 0 0 818043.2 3671982 0 0 421510.7 574613.2 0 0 0 0 353799.3 0 0 0 0 165.9791_63.3 C14437 2-Mercaptobenzothiazole;Captax M-H Unique InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N 165.9791 63.3 3 166.0091_19.8 189175.9 2016449.5 782289.3 844530.4 1286905.8 21773.9 1486800.8 26202.5 74600.3 86626.6 261251.1 52114.1 132135.8 0 0 0 0 210835.2 412247.4 167421.4 162088.4 159275.1 49606.2 183396 110632.7 533875.5 588362.1 1944909.8 212252.9 248375.1 51991.5 113075.7 627880 2360.8 37137.8 418007.3 172005.4 66155 72466.2 142371.3 0 62111.9 17985.8 76583.9 48801.7 651920 59947.4 33855.4 525508.9 504032.1 3027353.9 4213345.2 1688706.8 1487817.7 58564.3 62944.4 83939.7 92157.2 65048.6 105160 144362.5 229975.9 100355.8 63844.6 119164 89583 105468.4 87007.5 137092.7 120534.8 204932.1 240695.6 124528.5 191181.7 809805.1 2797119.2 98785.5 145678.4 178224.3 161385.6 404103.9 178080.7 193772.4 63607 74359.5 109832.5 86449.9 55214.5 144544.5 96627.6 79327.1 167534.4 408997 179600.6 64919.1 130429.9 185299.4 581828.1 564237 1331839.8 2240026.4 629855.4 635778.6 60242.7 256709.1 124327 242314.8 277804.5 103876.9 186143.3 154614.6 66013.9 190458.1 107491.4 246259.6 124910.2 229506.3 182612.1 142767.3 85052 117255.9 419594.7 74542.8 659257.5 104349.8 167200.3 208462.3 85888.7 120383.2 127378.5 70357.3 625328.7 140168.4 102232.5 102119.4 386135 90756.1 0 71585.7 82387.6 143973 150627.6 171925.8 66658.9 100174.8 363169 1010953 1465119 4622300.7 1527049.5 577308.5 124210.3 189966.5 118256.2 253782.1 35262.8 74542.2 307683.5 127401.3 114983.3 192788.5 185396.2 163298.8 111567.3 199920.9 213279.6 87461.7 0 501453 141740.2 83706.7 136232.7 95074.9 1227143.3 247754.3 147483.2 284379.6 152291.8 152610.6 242192.1 546812.2 212327 61797.9 65410.8 309513.9 130205.4 176115.3 132697.6 259144.6 132081.6 289310.6 124196.5 186221.6 328417.5 196033.8 139435.3 1065694.1 1054480.7 4712037.7 1778037.2 562700.7 647688.7 117816.4 31977.9 28662.2 108228.2 170220.7 103598.9 109649.4 279585.2 160860.6 93996.3 275898.1 108406.3 130694.9 140925.7 117942.6 133124.8 74045.7 65810 137472.9 273449.2 938951.6 701941.1 77550.9 182144.2 346119.3 123757.1 120786.7 430916.9 186600.2 943949.9 52568.6 618276.1 0 79400.2 143419.4 133378.1 253541.6 122739.1 552608.2 76108.3 104218.7 391423.9 409190.1 4841481.8 99115.8 166.0091_19.8 C04606 5-(34-Diacetoxybut-1-ynyl)-22-bithiophene M-2H Unique NA 166.0091 19.8 4 166.0146_124.4 2700439.3 1072171.5 1558177.5 1559829 822186.7 722946 1121510.2 770407.1 1252749.9 1681166.4 747698.3 1411388.1 1367463.5 1847034.3 1703372 1717497.8 1962600.4 1246487.7 1398434.7 1343796 1463620.3 1412988.7 1377531.7 1766302.6 969029 590468.6 736020.3 826661.4 1103422 921861.5 1270235.2 1452011 1660258 1753264.9 624039.1 929333.7 1650672.2 522288.7 1773203 1722403.1 1708084 1669530.6 976390.5 1114192.7 1216101.9 1275841.3 835951.6 1278407.2 26228.7 222755 704244.7 722305.5 1098147.6 626624.6 1078360.5 994759 900425.1 2001637.3 1168831.1 1074371.1 938924.1 877224.4 1779702.7 922901.7 1591585 1312928.3 1237530 1519415 394151.9 2355583.4 1894496.7 1169508.7 1844248.6 1347360.8 943742 823643.3 957123.2 839082.9 601136 1144177.5 1440389.7 952085.6 474920.4 1204272.4 1468488.7 1731715.9 1533265.6 2819004.2 1685928.7 758974.2 1498954.8 1875604 1368290.2 770574 871833.1 2062409.3 729210 1173354.5 759645.7 929070.8 1338005.4 1041653.4 1203164.1 580812.3 1423237.9 842112.7 529322 417215.9 1691817.7 508276.3 868158.2 1248161.6 1086035.4 1872720.6 1060176.1 1441032.3 1368560 2250333.8 1197574.1 949331.8 1882334.6 1336795.9 1462742.2 1091712 953835 723736.2 1497137.7 706705.5 1295855.9 959188.8 1047664.3 1741770.6 1651374.7 1657432.8 2056544.7 1758423.3 1963505.6 2111319.1 1467787.3 279593.8 2030831.9 947599.4 1058547.8 1124141.3 1422037 700183.5 771542.7 246934.6 866055.2 955564 619572.1 1123708.5 1315127.1 1560421.4 1645468.5 1546749.7 841415.7 1264312.7 2089550.3 1259863 1851216.2 1841513 1194329.5 1333861.1 1000882.5 377654.5 1775086 1852572.3 1461042 1639549 1383576.3 912210 1179311.6 435444.8 653393.7 1365589.2 267678.7 1113924.1 77122.2 1076587 1397745.4 945246.2 1123930.6 1066514.2 2291436.3 1246744.6 1022456.4 1095208.3 891973.1 1717657.1 1655676.9 1041423.8 1586174.5 1644658.2 1495027.6 771046.7 828756.6 1641744.5 307886 1054319.6 736502.1 1316369.7 1053681.2 886663.2 1572550.2 1080566.7 769151.1 640788.1 474512.7 928769.7 570123.6 2128500.2 614334.7 1320515.1 1759016 1710446.2 717341.2 916774.8 1401896.3 1365533.7 1378522.2 1003321.7 222579.3 1073495.3 1688716.8 1066599.4 1505366.1 540572.8 1394757.5 971773.6 1478910.7 1557747.4 1175208.2 605812.5 2667112.3 1644885.3 1060592.2 1267433.5 1318722.3 1632200.9 1653845.7 1716850.9 2118852.7 1317977 719647.2 989682 1283528 166.0146_124.4 C03722;C16234;C18625 Quinolinate;Pyridine-23-dicarboxylate;Quinolinic acid;23-Pyridinedicarboxylic acid;o-Nitrobenzoate;2-Nitrobenzoic acid;4-Nitrobenzoic acid;p-Nitrobenzoic acid M-H;M-H;M-H Multiple InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N;NA;NA 166.0146 124.4 3;3;3 166.0146_37.9 1778170.6 1572119 1546558.3 1186070.9 1057224.2 650244.1 846294 720057 636351.4 1616686.9 695943.8 747230 589085.7 958587.4 495011.7 659252.5 0 685603.1 693296.7 535601.3 618292.1 715395.2 545164.3 716686.2 363458.7 677069.1 735635.4 1114346 852126 677706.7 853768.6 690489.5 899034.8 646913.3 1095068.5 906446.3 650242.4 936559 637168.8 627264.9 1023108.5 697902.7 802413.1 1298994.3 912074.5 1157634.3 688366 939188 775268.6 701723.9 1276753.8 1009750.4 1018451.1 699788.8 681234.8 1041058.4 518042.9 605546 899410.6 744360.2 468258.5 1529135.2 963123 511420.1 825611.5 653327.5 1293841.2 885688.9 1050057.4 1278976.8 828899.8 1463032.8 620386.5 741633 796339 553734.4 1228072.5 861325 1491820.2 798803.1 615373.2 1006943 1944379.3 1293094.1 736456.7 1241903.1 594955.7 605868.1 754085.9 735427.3 626665.4 680641.3 616973.5 594128.2 750716.9 674769.3 630547.1 807267 825556.4 825167.3 871438.4 880851 896254.7 861893.9 1285420.4 637588.4 843350.3 1757904.6 666921.3 841504.9 885661.3 883675.2 828273.8 761864 816330.7 776773.1 600314.4 0 704436.9 674852.3 783827.2 2207820 679085.3 905829.2 587796.9 768381.7 1312259.6 1026558.1 615053.3 1092800 711434.5 633393.6 932611.6 724430.9 659475.2 787163.3 659460.2 1503711.2 646700 738354.5 726439.7 693263.9 695737.4 650703.5 644108.8 914098.5 592681.2 640494.6 930445.3 688550.3 603462.2 793376.4 938695.1 508302 739220.9 564962.1 1191499.7 600427.5 1070333.2 743693.3 970344 1968301.2 768755.3 1245313.8 696177.3 1134800.9 1071564.1 702856 1006050.8 1036120.1 908616.4 832891.5 734740.7 823917 864174.8 742829 1406750.8 842693.4 1244440.8 930869 750217.5 839517.4 949597.7 520973.5 590338.6 619815.3 555010 799148.5 411700.2 641859.6 585779.3 546074.5 604640.4 1280819.4 692724.8 1012300.6 793423.2 1281538.2 933895 873594.9 855016.5 815435.3 1110254.6 569991.1 566146.9 761553.9 1036111.9 660338.2 1452106.4 509204.8 580985.1 719793 1138871.5 800884.7 1625390.7 479397.2 1191094.1 1586006.7 785231.1 790434.9 905601.5 921738.7 581424.4 534356.1 1001268 1023719.6 588756.6 1488876.2 845289.2 1142059.1 1427117.5 564937.8 726317.1 550499 783099.5 961435.8 1162249.9 922402 674067.6 770181.5 906086.4 592530.2 607057.8 552815.4 781530.2 522494.3 652433 166.0146_37.9 C03722;C16234;C18625 Quinolinate;Pyridine-23-dicarboxylate;Quinolinic acid;23-Pyridinedicarboxylic acid;o-Nitrobenzoate;2-Nitrobenzoic acid;4-Nitrobenzoic acid;p-Nitrobenzoic acid M-H;M-H;M-H Multiple InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N;NA;NA 166.0146 37.9 3;3;3 166.0179_19 0 129886.5 571554.3 0 77344.1 127814.4 0 0 141661.5 147662.5 151339.5 0 347492.2 464975.8 0 553696.5 225323.6 245350.3 182631 111495.8 0 148702.2 309114.4 160691.1 111845.6 101755.4 121498.6 192309.7 200344.7 122256.6 0 0 164454 0 90205.4 158478.4 101161.3 0 669091.7 404217 619060.5 0 109745 80516 0 124249.6 102197.2 82342.6 117411.8 2141229 139146.4 0 0 0 22096.1 0 41605.2 515694.6 730010.1 0 0 15144.9 0 7628 660.7 16696 0 0 863891.7 1399885.8 216902.5 791044.8 0 38858.9 0 0 0 695474.7 0 439288.8 498281.3 0 107400.7 0 191496.4 8258 55553.8 445123.3 294674 0 0 67124.2 46259.8 0 442582.3 33007.9 25277.3 33979.9 14288.2 0 0 1897020.3 0 306331.6 89994.7 809970 0 106011.7 85238.9 465843.8 0 127569.4 75646.7 59733.5 116976.7 89656.9 125695.7 107986.2 84651.2 82321.3 87220.4 108525.5 75138 953879.2 0 740181 0 97161.7 204778.1 418266 0 138101.7 0 173857.1 273684.1 151783.9 72075.2 0 70727.4 0 73905.1 87261.1 0 451969 0 402951.6 0 0 0 37565.4 0 478899.9 19414.2 12880.3 0 0 821786.7 576555.7 0 757354.9 437869.2 429737.6 301300.1 0 11357.3 931704 0 0 46326.1 0 0 526735.8 17228 587125 0 1497.2 324179.7 0 0 0 8613.9 1343650 0 0 700468.2 0 0 0 7888.2 0 0 16421.7 389951 411610.3 339387.2 0 0 0 19413 673685 0 24896.2 0 0 0 0 231139 0 1167011.7 447302.6 0 773612.7 289580.5 0 725221.7 514434.3 0 0 0 1098233.6 0 590339.7 0 0 0 475863.3 54315.8 61833.9 12068.2 0 0 8932.2 470139.5 265577.9 0 730269.5 295251.4 880491.3 5841.5 0 0 253903.3 0 0 0 38631.2 0 166.0179_19 C07648 Thioguanine M-H Unique NA 166.0179 19 3 166.0227_133.4 674426.9 362343.8 684948.9 284433.7 292997.2 238187.4 288601.5 321154.3 358736.5 329465.5 318600.3 249148.3 311785.5 338174.8 189834.3 196682.5 308606.4 436352.2 280675.8 310357.4 305451.2 292986 258219.8 293014.6 318075.5 389606.6 408768.3 448630.1 274835.7 305880 159566.4 366789.5 311563.6 219248.7 191172.8 320535.6 312084.8 259882.8 339913.7 301625 301428.1 152894.3 475895.1 332345.1 450975.3 412983.6 332324.8 389622.3 468821.8 436387.6 425062.8 438054.6 314185.7 476206.2 356827.1 198126.8 221062.1 404525.8 92457.6 436969.9 361663.8 305549.7 251039.1 194611.7 257923.3 280782.5 260747.2 362785.1 535749.8 339477.4 329439.7 225644.5 337667.6 303539.9 420509.4 383309.7 161555.1 260480.3 464772.5 268033.6 234682.4 513276.2 328447 370952.3 334373.2 378852.5 177968.5 419105.6 339067.3 305752.1 201144.8 312125 606873.4 373379.6 280680.7 260429.4 343504.1 458888.8 402288.9 433286.5 375361.7 516494.1 381693.7 278177.7 232766.4 458860.1 437825.9 267457.1 259894.2 175625.3 376740.6 349288.3 299477.3 278648.1 207520.2 369768.9 501255.9 491809 334854.5 312104.6 415260.8 218588 290150.8 416758.2 388004.5 445329.4 188756.5 413607.7 279161.5 321258.3 260801.9 319688.8 402511 469238.9 137613.4 424378.4 440071.2 221943.2 160865.1 443147.9 266846.8 329744.4 312098.9 324400.1 274755.9 162375.2 301332.1 515964.5 416128.9 356502.1 311286 334223.6 145085.7 311821.7 347421.6 500394.1 324653.3 129384.3 467513.6 268092.1 315149.5 345416 302312.2 403254.9 330516.6 182667.3 453108.8 287517.7 535222.4 339823.2 314354 336540.3 154663.6 450401 331036.8 454342.7 383953.7 190405.7 356073 231298.4 251157.1 490752.6 214499.8 431236.2 224979.2 476305.8 474376.5 508632.5 325881.1 306471 286470.1 388271.6 152107.4 392682.2 218360.9 372483.8 284825.2 375238.2 341638.9 321124.3 264334.2 501380.9 225717.8 319469.2 189104.8 227812.7 197239.5 389224.7 358881.2 192279.5 297167.5 392442 404560.9 249118.5 262974.8 291791 500318.6 345936.7 509611.2 525412 329849.2 114134.8 330231.8 355356.7 430237.7 392411.3 304308.3 189100.3 145511.7 328488.8 330479.7 416256.7 270303.4 347226.6 236287.4 310067.3 286594.7 291070.8 362111.4 397191.5 484610.2 320450.5 381345.6 274610.6 440132.8 458685.6 552143.8 166.0227_133.4 - - - - - 166.0227 133.4 4 166.051_203.8 683833.3 843098.7 410861.2 449359.7 288608.9 499616.7 287256.8 332797.7 346016.7 431399.1 283615.1 314141.7 340392.9 306790.1 395775.1 311452.8 363541.6 332597.7 326294.6 233878.4 421683 240272.3 386167.9 458191.2 330648.5 247463 352406.9 884473.3 362598.6 254780.6 353910.9 315056 177139.6 302156.9 368133.3 465749.8 220568.2 784429.5 476567.8 589191.6 380342 671811.1 789367.9 470850.8 619510.4 517726.5 405468.7 891952.7 434881.5 267333 315734.4 185218.7 552443.2 212295 317023.6 236792.9 699902.4 273862.9 454634.3 400628.8 981729.5 508024.7 508654.9 824501 567043.3 544933.7 333511.1 449178.5 726684.1 652915.8 425404.3 357313.4 342543.8 371693.7 229780.3 147721.7 553194.5 308327 313168.8 430517.1 556617.5 472112.3 335581.8 532818.7 383208.4 375712.2 354661.3 154102.1 541935.2 360560.6 160352.7 387539.8 775408.4 584578.8 412964.2 199686.6 624964.6 345596.9 535089.2 182350.1 295365.8 255732.1 405373.1 627433.6 609834.2 570911.7 205040.7 480992.8 216097.8 190277.9 952953.1 263627.6 272531.2 420995.2 304987.8 319721.4 672770.8 244231.1 443311.7 505552.7 620282.5 133697.1 365372 566590.6 499111.6 220442.1 331856.3 455851.1 484015.2 565173.6 629837 633134.6 208145.8 335847.3 515634.8 408966.2 725539.1 466977.4 185324.8 344166.5 501347.6 293021.6 198081.8 329259.7 408757 747620.7 789358.5 306498.4 331955.2 471333.4 253437.3 526033.8 252217.6 490192.5 187293.3 475690.5 67881.1 550697.1 451376 315523.7 531595.1 313546.1 309998.7 546252.5 222236.2 291893.6 478244 199280.3 646178.3 266907.1 420139.9 522512.9 408119.2 531947.5 182811.2 358467.4 468767.9 522202.6 548893.7 827514.7 15936.6 554175.9 699707.5 248298.6 503768.1 706848.1 477574.2 696738.2 516342.7 465276.8 884785.7 638868.7 476141 380989.5 286283.1 364329.9 333532 205112.7 337985.7 439949 232662.2 79443.7 388527.8 293078.5 636086.5 643321 159664.8 300206.8 648388.7 202735.2 428529 540743.5 465251.1 141341.3 512601.7 644526.2 659183.8 161916.9 497436 469290.2 167960.6 731517.4 295304.6 495080.2 657147.1 558887.3 371872.1 530073 463241.8 137729 588191.3 642181.6 431879.4 549442.6 552523.1 294784.2 577371.2 381235.9 387704.2 314804 534763 379668.6 791686.9 477462.9 484310.7 296801.8 111413.6 166.051_203.8 C00250;C03493;C03986;C05831;C06051;C12323;C14170;C14171 Pyridoxal;D-4-Hydroxyphenylglycine;(alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid;3-Hydroxy-4-methylanthranilate;3-Methoxyanthranilate;3-Methoxyanthranilic acid;Isopyridoxal;L-4-Hydroxyphenylglycine;p-Aminosalicylic acid methyl ester;Orthoform;Orthocaine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GNKXHPULSPWUAK-UHFFFAOYSA-N;NA;NA;NA 166.051 203.8 3;3;3;3;3;3;3;3 166.0591_37.2 7599281.8 0 990346.1 0 2159309.5 2975511.3 1585784.5 758246 1030135.8 1444416 1411326.5 1674176.3 2421857.6 920629.3 1424894.6 2836826.7 2023798.5 791108.6 896126.4 720558.5 1121637.4 758470.7 778829.9 2733277.3 2298720.2 0 0 1122536.9 745892.2 1217267.1 752097.5 852455.6 1121573.6 3173465.5 961734 790898.5 2929628.8 2599923.4 3275865.7 1871913.4 784617.5 3611520.8 931224.9 693146.1 3323370.2 1133491.9 1786298.6 1302546.4 5889874.1 3938424.8 0 0 0 0 2274150.3 499913.7 2938871.9 933479.9 2415827.6 2589824.5 239737.7 1869090.2 1902771.5 2785483.5 1579917.8 2331690.6 633141.4 2420548.6 1523635.2 0 940282.8 4140585.7 1142522.3 3290688.2 0 0 2284539.4 791155.5 741276.2 3291307 704938.9 1684637.7 961939.9 5856876.6 572881.2 1015865.6 357791.5 2476189.9 6068162.9 2852239.7 664383 885578.1 1037595.9 2896354.6 1832312.1 624838.9 822038.2 0 0 0 0 0 0 1502277.5 0 1546154.5 1847527.3 1572326.1 3628746.5 3998984.8 727394.2 856548.1 770094.1 973815.9 2222769.2 493539.8 1919196.6 1121733.1 261574.6 3143302.7 733222.8 483994.9 3386090.1 0 2301012.6 7590523.6 958260.9 1018848.8 1906111.2 3129401.3 2033618.8 3357297.2 831623.9 1372238.7 1234170 3713631.9 1187035.9 0 1744029.2 1572179.5 1690585.9 913061 2885815.2 1117064.2 1613952.9 2686483.2 0 0 0 1085733.6 1214599 2561121.7 1663731.3 5912015.1 1111981.8 1268183.6 1383308.1 1489885.9 847602.1 1525298.7 903792.9 849097 644723.5 1272644.1 2454835 1297766.2 1804728.3 1455761.9 1668713.3 2601158.7 841178.2 2849850 797240.3 3314689.3 5052971.8 804789 2476096.3 1680385.8 1297952.2 1591374.7 2417587.8 752872.8 1610744.8 1719707.8 886264.2 1146480.8 908765.1 2771953.4 606621 2414306 2183833.5 960320.1 2747847.9 1237477.1 703323.6 1339505.8 7077303.3 812159.1 5633793.5 5347506.1 0 0 968433.9 874681.1 543298.3 1902242.2 840614.8 1508188.5 813581.7 1137960.7 2377248.1 2628068.7 3117928.8 1972812.5 3978778.3 5404779.4 3002085.7 455895.6 1068826.8 690863.3 447574.7 930093.7 0 0 751140 5872686.9 1357401.4 2314615.4 793270.1 1984112.2 0 1526950.2 1201139.7 1657806.9 624100.3 1411440.6 1353114 845775.4 1191143.8 2941853.3 1230274.1 930138 772158.7 0 4122169.7 3773906 2690355.5 166.0591_37.2 C01035 4-Guanidinobutanoate;4-Guanidinobutyric acid M+Na-2H Unique InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N 166.0591 37.2 4 166.0623_136.2 549837.8 400234.3 531732.8 259594.4 258231.2 200279.3 411255.7 337974.9 297348.5 424303.9 427353.9 452156.5 471859.9 442821.8 172566.5 638283.7 523463.6 424088.6 307150.4 638106 452737.6 450190.6 695045.3 590720.4 621349 292161.8 494545.5 579897.8 241800.8 638284.1 456486.9 502870.3 515302 448104.3 556650.1 611684.4 308949.8 524519.3 692290 716474.8 558801.5 436187.7 428327.6 461798.7 647187 936640.5 571611.1 794929 347699.5 649640.3 527718.1 201107.5 544928.4 763913.8 334162.1 505068.3 409420.3 224867.4 358931.7 436102.4 435228.8 769652 626177.6 633600.7 693061.5 653467.1 703200.8 486100.7 505888.2 670625.6 670185 518850.7 655851.5 440568.5 667339.2 402930.6 537929.8 540414.1 339659.8 650970.2 854594.6 216871 305030.9 399638.4 242600.5 483916.8 484017.7 484151.8 442269.1 660715.1 438029.1 299181.3 653109 396504.9 568386.3 488879.5 297269.5 617386.3 589321.7 242296.1 394304 536830.7 485550.8 528443.2 424063.9 461359.2 675025.8 387841.8 366788.4 487395.6 691827 572399.7 555213.8 422784.9 522221.5 567127.5 387463 490003.1 652260.2 232203.8 447984.7 738391.6 472043.1 413956 705088.6 432415.2 331792.1 275094 408235.4 436504.4 276475.7 493097.1 512070.3 593235.8 447489.5 709875.7 535754.9 813259.6 215056.7 333571.3 557192.9 617461.8 332270.7 305120.7 687165.9 704821.7 464604.7 752311.3 1017531.8 744148.5 569162.5 532134.5 376955.5 680942.4 572511 336045.6 351748.7 289504.5 302999.6 831204.1 552260 641980.2 335602.4 478972.5 534560.8 441240 366551.4 750302.8 334177.5 432501.3 502549.5 354046.9 599464.9 586628.7 682733 418054.2 392844.8 289415.2 264759.3 596209.9 743182 592350.9 395445.4 387076.9 400788.5 461403 307629.1 358937.6 204758.9 313949 743921.5 579521.7 641404.8 584303.7 720494 502119.7 801298 601905.2 293224.7 799549.1 552214.7 555563.1 242521.1 305471.6 366422.2 598930.5 450129 242566.6 319179.1 766516.2 771172.6 316991.8 335135 556351.1 602546.2 590456.5 466107.3 353453.5 401838.2 754072 330991.9 459779.4 707517.5 681181.4 641727.3 348811.8 374666.6 347031.4 498324 638618 474734.5 271435.8 522834 477512.5 593746.8 297914 496106 341185.9 587878.6 247198.2 514299 558256.4 327327.9 663184.8 600485.7 697197.7 730830.4 166.0623_136.2 C16396;C16397 24-Diamino-6-nitrotoluene;26-Diamino-4-nitrotoluene M-H;M-H Multiple NA;NA 166.0623 136.2 3;3 166.0955_61 2608336.1 3211350 3160665.7 3190388.4 2943191.5 4262055 4420261.6 2894501.1 7089036.9 13007591.4 6318842 3989894 2761883 1941037.7 3458034.3 2828187.7 3078900.6 3690262.5 7958890.2 4639084.8 10948951.9 3348697.5 4129406.6 4217085.2 3112903.1 3495084.5 3528373.1 7058406.5 3391688.3 5943252.2 3570512.5 3094574.4 9646076.4 10767175.4 2363460.1 8914547.4 4158490.1 3123192.1 2237439 3469943.4 5789986.1 4252288.1 3509680 4569613.3 13661431 4960120.6 3265162.8 1971833.7 3328810.3 3317499.9 3797180.2 3064304 3136648.5 3077630.6 6302895.6 3670597.8 5756729.8 5680582.7 11605795.6 2979193.1 4647867.8 3189830.2 3612610.9 6584738.1 5083478.9 9112560.9 2294494 6246512.5 11927673.4 11509792.9 2628980.9 3694154.4 4423777.4 3489712.2 3065747.3 3073288.8 3235392.8 5139519.1 2025883.8 2370825.2 10716456.3 2306599.7 5130849.2 2448394.5 5977433 2197986.9 5472746.1 4106866.3 3164135.1 8934843.1 4513921 10384355.9 3336917.9 3362758.7 2554888.2 2204513.2 4413985.9 2793826.5 2729913.4 3138264.1 2908908.4 2822706.1 2632795 4401067 8160974.9 7545902.6 5468018.2 1325341.9 6242078.3 5473280.8 2888952.7 3451413.6 3152177 2994015.4 10646851.2 3066029.8 5801738.6 6328031.4 1515575.5 6157892.7 1011893.1 7311832.3 3852200.1 2871289.1 6495490.9 5310638.4 5009528.8 3224984.7 7487468.3 4661821.1 2063238.7 12721922.8 7445083.5 4189781.9 1898701.8 12492985.9 4788695.9 2432084.4 6560797 6331693.1 4798311.8 3858000.4 950194.5 4602596.2 5906288.9 6412308.6 3558057.4 3683901.1 3214558.8 3602593 3893344.2 2917555.7 5011888 4670002.5 17973422.5 3746865.7 4425338.8 5529034.9 4855906.6 2342167.7 2652811.5 3471742.6 4346970.6 8299411.5 8292337.7 3597770.1 13326176.5 5949241.7 3255452.2 4707438.2 7302535.5 3294346.7 2766029.3 3604066.7 3072297.7 2163362.8 5023392.4 2245187.4 4390789.7 4338812.2 3386925.5 2876396.6 5929086.6 2174753.9 4505058.8 3325999.3 6465709.3 3640381.4 3768934.8 3975092.7 3098417.5 2938752.9 6259924.2 4443821.5 5855360.6 4047818.3 4936028.9 4700805.5 3617060.6 3320023.8 3197446 3211514.9 3336321.2 3911936.9 6419629.1 3686376.4 6776897.7 5973891.2 8795440.4 7391107.4 6381587 6794000.7 6591978.7 2675009.4 3565266 11130967.1 10754217.8 9276427.1 2482150.4 6353996.6 5163660 6791839.3 3079726.6 2979519.3 3192404.8 1885287.2 4097359.8 3410814.5 2957504.9 1683662.1 9455400.4 1712511.7 2857123 2627721 1338383 10172763.5 4766089.1 2241576.1 7180033.6 5199787.8 1491242.1 3152053.6 4223056 2866607.5 2894389.4 3513853 2366397.3 166.0955_61 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 166.0955 61 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 166.8332_28.1 71260987.8 16893569.1 26455758.8 21407698.7 70081110.3 45192674.9 68283489.5 56231983.4 54486038.8 49166109.4 65082527.3 54230849 58719273 59534789.9 66354754 58981981.2 47228365.8 49710082.3 49165007.7 57473032.3 55060179.1 57856466.3 64051970.2 58820394.9 57505330.2 19295841.7 16292486.3 58123494.1 45744027.2 53669726 53589252.9 54779123.7 49114660.4 55387207.4 27437943.3 57445960.4 47122427.8 50193648.8 56185647.6 54318097.8 54070724.4 48975413 52860371.1 59750019.6 57545880.9 59245932.9 49213872.3 50322072.6 29799158.4 23831041.5 8250190.3 15483943.6 12995785.6 12425279.5 53771352 60148304.8 52883593.9 52223626.2 60794975.5 65042149 52300555.4 66954741.2 61773912.3 62148323.5 56931983.7 55778847.4 56135484.5 63210692.6 53881625.6 57017992.1 60339560.3 56345306.4 59853241.5 59553824.9 16120457.2 13981762 53715130.5 58410404.5 53223253 55058186.7 54554115.3 60513409.1 52045255.5 58837342.8 53664731.3 54711548.4 52994460.5 57090462.6 54902000.1 54451419.7 59826986.4 53965635.4 53850297 54282877.3 48876944.8 55264227 51927188.6 25257679.2 18374636.7 15554931.7 14521664.9 15587208.6 18707008.1 55938682.8 48758915.3 55283647.1 52504144 57987037.6 46475466.3 63256879 62314988.8 61576418.2 60523099.8 63386248.1 53302233.1 55266326.4 53305019.6 58946164.4 58909578.2 56426291.9 56546299 50766624.1 53055950 20998541.1 49404459.5 55205252.5 33713965.3 56933209.7 58588011.3 55872296.5 59337376.3 57481423.7 53090387.4 50630128.5 53563159.4 60363615.9 57164231.3 35475920.4 48745798.9 58778796.6 59439095.6 52170793.9 57868055.3 58404066.5 55392787.5 58688116.2 23605357.6 19715207.3 11570408.6 13373683.8 17503239.8 33979831.2 61023217.5 51739526.3 45146814.9 53536523.3 56871978 61409884.6 62890825.4 44045718.7 61584980.3 57993431.3 56471092.7 53184332.7 54064342.1 35244909.9 53959283.9 49061427.7 58171739.7 58185855.6 60432163.5 51933540.9 54933913.2 13891048 27764285.4 56248570.3 54929318.1 61090706.2 53766506.6 61089880.5 59094410.6 56137029.9 55919660.1 54673516.1 52770570.1 50650522.1 60803600.1 52051359.4 62929736.4 52611558.7 54341546.7 48221869.4 51440968.4 46806524.5 50441398.4 60927717.9 21991941.3 14576207.9 7005371.8 13324185.9 16985926.7 19093283.4 46691382.2 56020716.7 56168314.8 56419396.5 65381180.6 58801309.1 58424832.4 55488494.7 54644555.3 59290057.4 56737216.3 60251376.3 53992224.2 61364346.8 55448806.3 63203404.7 48552667 55064623.3 54882896.4 61667204.5 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10618166.5 17411385.7 11069335 11758087 11180519.2 11577984.2 10241591.2 12679628.7 12973684.4 11779361.2 12811448.4 18072428.2 18222142.7 11872738.1 12338679.8 11989226.5 11315264 12803668.2 11971220.9 10779051.6 27577411.8 12123223.7 13653285.1 0 12187241.9 12373977.3 11671259.3 13312465.7 13052257.3 12812046 12756730.5 12144302 27036308.8 24759297.7 26981750.8 13010526 166.8606_29.4 - - - - - 166.8606 29.4 4 166.9244_29 1120426.8 7480688.1 8230764.8 8412445.7 1533389.1 1247245.4 317989.6 12473869.1 1645210.4 2555667.2 1771563.6 845910.5 3719191.5 857671.1 2929634 4288468.4 1168915.1 2577359.5 505971.3 5137857 1643400.1 9270703.9 1137415.1 2442436.1 2193076.8 9538893.3 9479887.2 1541904.3 1449850.8 671636.9 3127438.5 664214.3 959501 1220800.8 2223958.2 2856882.4 0 2071757.7 2226373.1 279916.7 2680024.8 10171782.7 3951830 3031171.3 7648523 1034708 2371775.2 3882475.6 6511011.8 6612466.8 9294037.1 8984422 10512631.2 10577262.7 2433722.7 11385295.8 6159645.3 1386328.5 661694.6 1752849.3 1273331.2 5403216.8 649666.4 3072927.6 854670.8 6225218.6 1783973 2306037 327054.6 2934238.4 5813029.7 4164804.8 0 168155.4 9653172.7 8818216.7 3800547.6 2002449.5 996318 2269858.2 661478.3 2539172.4 6497419.3 421469.8 1636690.3 4365080.2 335207.8 3075319.5 1400544.4 3691211.3 0 549802.2 1580326.1 5438432.1 1933839.5 4750068.3 360876.7 7567579.2 8367888.7 7668265.8 9073018.4 8958625.9 8734079.5 1381929.9 1288311.6 1399179.3 1196759.2 1715613.8 1750573.8 2025851.1 2811063.8 3084197 5284006.7 0 1457395.6 1377969.6 2062381.5 1393946.3 0 5465992.7 8108151.1 2141103.8 1841971.3 7613540.3 15269754 1093174.8 1390343.2 9196446.4 1898741.6 2427530.5 981428.7 1583195.2 0 1174304.3 924274.3 5991003.6 0 2614375.3 1383295.7 0 1630158.7 0 1070704.8 0 0 968887 5720663.3 6367681.7 6515150.5 10096467.1 8175437.4 4174467.1 1647991 1440105.3 1971739.1 764948.9 2071190.2 6289045.4 0 2789825.8 0 758590.5 1088395.9 0 3131514.5 1425762.3 918956.1 1564556.6 2165081.1 1251115 0 903468.2 1775561.2 7886586.7 5783348.4 8245703.5 2561668.4 556188.7 870843.9 7129958.5 4726593.8 5991565.2 4125416.9 730106.2 2701940.2 9518464.5 5084104.4 3283495 9509509.9 2699009 2378018.3 444184.7 4334722 1963353.8 658527.3 296716.7 4413725 3790400.7 10105341.2 8252503.9 8053102 7590396.7 0 3168982.4 459932.2 2635112 0 3379006.2 2149130.8 377657.3 4105886.6 4331899.4 3289996.1 853046.4 6856241.2 872474.1 241340.3 948054.4 1767318.7 1571685.5 1241730.6 0 8466007.4 8372009.6 1027963 0 6674336.4 443188 0 4547269.2 0 610497.1 572912.1 0 3927163.1 328994.5 811744.6 0 0 2718356.6 1839428 1550792 7156911.2 5092456.3 4575777.1 5151217.6 13496840 166.9244_29 C04285 35-Dibromo-4-hydroxyphenylpyruvate M-2H Unique NA 166.9244 29 4 166.9365_115.9 800553.5 1903905.2 704819.5 1006750.4 743313.4 540605.5 733801.8 652907.4 442129.2 809381.8 565151.4 662659.5 497975.9 744885.7 482003.3 716651.4 840110.9 864291.2 558063.6 801128.6 738542.2 549144.9 443168.7 751280.1 811379.2 1551116.1 1472136 520542 854355.8 278754.6 668032.8 917711.4 953358.1 839052.5 385591 543332.7 688164.2 833780.8 570538.8 437013.2 395428.9 548225 140021.7 414518.8 296135.3 380002.4 494384.4 342261.2 976112.5 967098.3 1426302 1897942.6 988291.9 1086713.4 779835.8 406545 824378.8 570185.8 630075.5 552611.1 570256.4 401185.2 716362 695603 537426.5 428086.6 911587.2 594474.4 735669.2 485577 845274.4 991514.8 661080.9 606543 721691.5 713028 191938.1 637251.4 689590.3 404911.4 352207.3 324164.1 522493.8 678530.2 658483.6 435085.9 695303.2 449722.6 782194.3 994880.8 390212.5 468276 704891.5 511103.7 823578 360883.8 848876.1 1293036.4 1356403.7 1468044.5 1211331.1 1144797.2 1025196.8 672203.5 689449.3 697502.2 360376.1 737256.4 631745.5 620272.5 537353.8 330108.3 463527.7 560230.1 356502.9 440710.1 620258.3 449155.4 693725.3 631155.4 692085.7 610253.8 510386.1 1270654.7 550411.2 727846.9 474345.1 729506 567685.4 659451.7 784614.6 853456.1 661511.4 718259.3 776330.5 675986.7 697564.5 213774.7 537566.4 619685.9 389413.1 717825.7 755224.1 757077.7 783808.1 678452 1313294.5 1290676.8 2249890.1 1991838 1079960.7 818944.2 725223.1 621312 521006.5 622387.6 526733.1 695447.4 125909.9 721835.7 664768.2 620859.5 639388.2 569912.3 672230.6 567549.7 747665.8 636540.3 650600.1 573638.7 579430.3 587183.3 643705.8 1325710.2 610248.9 627015.5 664739.1 580064 763967.1 358456.7 412207.3 720654.8 535133 405075.3 683210.5 664348.9 751318 668462.5 706340.1 515043.2 637918 582398.7 702552.2 470249.9 773350.9 672935.9 1246113.9 849451.6 2124841.3 2325331.4 1077902.8 690141.4 897602.1 822732.5 269102 862141.1 803256.4 548288.2 520261.3 476322.2 484416.5 474769.6 563331.5 614924.9 460784.7 478436.5 684403.4 431680 699461.9 588133.4 480548.9 524550.5 937381.8 931121.6 694909.3 382808 603702.8 516641.5 776030.5 660558 551204.2 1030903.7 569870.8 752170.2 404132.5 818349.2 777780.5 435277.5 522499.1 821331.2 653109.2 656688.8 320035 1122242.1 1165569.4 1398785.8 646301.3 166.9365_115.9 - - - - - 166.9365 115.9 4 166.9433_41 505549.8 0 0 0 651952.5 855722.7 416745.6 523885.7 1054959 1115390.7 1267073.7 0 369852.3 401155.1 505588.7 528066.6 1169785.4 623891.7 615308.8 571584.4 460201.8 816960 507812.6 577174.4 534204.6 0 0 1351849.4 825285.4 2044992.6 657045.9 572478.5 649102.8 721148.8 1575950.8 440944.8 1282801.4 556648.7 1659420.2 496553.1 710832.8 2241872 417249.7 545409.9 1188895.9 984701.1 1167741.3 889617.3 0 0 0 0 0 0 537504.1 512766.1 573923.2 667168.9 741987.3 1062177.8 923881.6 966969 1128606.2 628001 1119229.1 1111132.4 914940.3 676827.5 1072313.8 1436029.9 785426.8 670211.2 150558.6 1022506.2 0 165954.3 1051848.6 941364.3 902028 1104198.6 730972.1 1480359.3 929621.5 369324.3 344404.2 883492.7 409406.9 567215.2 953772.9 528781 1663352 2375783.1 381112.9 427288 475486.9 489095.9 868776.4 0 0 0 0 0 392606.1 874937.9 1274680.4 812828 738523.7 732287.1 664142.4 1060703 848129.3 606284.6 827860.3 593032 1116451.4 581293.1 905213.7 515753 718673.3 383203.2 465274.5 562433.4 1725317.7 0 420980.7 509242.4 870473.2 617969.7 933633.8 624463.2 1103910.5 1644340.8 1075214.4 635724.2 704312.9 1211765.1 708472.1 331175.3 808973.5 557368.8 721426 628403.4 781614.8 547015.7 1706151.2 646128.1 0 0 2655336.2 0 0 0 0 1030127 1020426.1 1300381.6 685462.5 0 0 449584.5 546005.8 331080.6 596241.5 272144.9 693631.2 1056301.9 529389.9 458645.1 1580891.4 1127722.7 600971.1 0 442644.1 0 0 0 408369.7 620064 750108.1 1120509.3 905507.9 928432.4 970247.7 563998.2 592103.4 801661.6 1625406.8 1367769.2 674402.9 491924.9 697565.6 431878.1 1944346.1 2047460.2 367175.9 718361.6 0 0 0 0 0 0 652745.1 749513.2 699652.7 630993.9 586352.6 856965.9 713690.2 3172940.1 717566.3 777226.5 989051 878807.7 791193.5 811232.6 828932.3 685873.6 611042.4 676124.6 944183.4 808232.3 0 0 935393.5 756530.1 613180.2 745625.9 566057.1 602693.6 726143.3 1055723.9 546370.4 535316.1 350486.4 589189.7 662135.8 1885900.9 728750.2 714191.2 625930.3 987009.5 1032648.4 0 0 0 999825.1 166.9433_41 C07092;C14328;C19397 14-Dichlorobenzene;p-Dichlorobenzene;12-Dichlorobenzene;o-Dichlorobenzene;13-Dichlorobenzene;meta-Dichlorobenzene M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N;NA;InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N 166.9433 41 4;4;4 166.9574_105.8 5208043.9 2550874.2 3114198.7 2355033.1 4150451.2 3900400.7 4214261.5 3701442.7 4156825.4 4181223.9 5772484.2 3021397.7 3513781.5 4669083.4 5431868.5 4474026.1 3754347.5 3861294.2 4963329.8 2735083.4 4661797.8 3088797.3 4283176.6 3198120.5 3236655 1954351.2 3009223.3 3573441 4314870 5409622 3384104.4 3518116.2 1701256.7 6308053.2 2831330.1 3428167.6 3231086.7 2962426.7 4235590.4 3527862.1 3437388.8 2685462.7 2607074.6 3357284.3 3852517 3315715.5 4211933.4 4193214.1 3287208.1 3373916.7 2513790.9 2716290.5 2486062.3 2478740 2877702.8 2139911.6 3073165.3 4012969.4 4951640.3 4853809.3 5057639 2090605.6 2749364.7 2024422.9 5688655.7 3454561 2800353.2 4661957.4 2230013.2 4136270.4 4658664.2 3741934.1 4457157.1 4584622.4 2311411.6 2426434.7 4176710.7 3294651.8 4196628.3 4043156.7 4334480.4 2886652.1 4388506.3 4638736.7 3501340.5 3634057.3 3455778.3 4050344.3 3981253.7 4923596.7 4677554.6 3398697.7 4027137.8 4044800.1 3397846.4 5194471.1 2692212.1 3506757.7 3549341.2 3264562.3 2002946 2782975.3 2826144.4 4021192.3 3086067.4 2361690.9 3419665.2 3116073.2 4622739.2 3341635.3 4318410.2 3696472 4645555.4 4428528.4 3834342.4 2634714 3215678.4 3442592.3 4577387.1 4534950.7 4700131.4 3095742.6 2346130.8 3409537.7 4207110 4203709.6 2829893.2 3535295.7 4054483.6 5036383.5 4934281.2 3292148 3552482.4 3524993.5 3914264 882622.3 5314407 4506730.6 5448757 5090753 5158845.3 3020042.7 2800486.9 5554154 3678105.8 4804291.8 3320146.7 3441686.2 3349578.9 2111852.8 2782685.2 3650586.3 4019266.4 4476880.3 3964543.5 4524552.3 3542606.9 4576413.3 3035690.8 3322293.5 2543699.4 4365630.8 4460160 2760362.7 3414490.5 4194175.9 4936763.2 5108591.3 3492925 2849175.2 4856736.9 3454366.7 5042571.9 3048300.9 3986639.7 4788388.8 3068966 4508810.7 1915517.5 4722677.3 4588218.8 2713601.7 3713379.6 3031465 4389662.7 4629901.8 4584003.2 4409744.6 4330682.7 4350412.4 4720166.4 4771944.9 4456508.1 4856865.6 4606379.2 3006857 1331141.1 2498305.5 1559327.5 3570501.6 3736680.9 3895263.1 5864056.1 5792603 5580216.6 5784130.8 5353088.3 2562881.9 2440534.1 2482117.3 2573579.4 2695228.6 2950000 2867452.8 2965818.9 2963040.3 3276478.3 3079279.7 3414530.1 3357297.5 3553767.8 3383021.8 2278471.9 2412787.7 3762675.3 3973909.1 3780428.2 3808811.8 4012898 4094812 4021222.5 4337469.6 3693705.8 4662859.1 3907071.8 3254823 4901989.6 4508196.3 4617499.6 2652055.3 4849597.6 3823568.7 4799152.3 3433636.5 2425205 3690774.6 4998028.8 166.9574_105.8 C12603 Sodium bicarbonate;Sodium hydrogencarbonate 2M-H Unique NA 166.9574 105.8 4 166.9817_22.9 3333760 4362758.3 3414208.5 3763040.8 8327232.2 4286524 4235311.2 6015155.6 3471065.2 9455399.7 3510830 7921342.3 8164878.5 6321567.5 6681584.2 3480447.5 5909459.2 8258183.3 7214915.5 6199075.3 8395881.2 10783593.7 2807911.9 6104480.7 3150297.7 3061027 3197903.6 5698434.5 9261680.8 4306542.6 7681000.9 8415454.2 2997636.8 8300995.6 7939396.8 2997360.2 4510494.5 3010330.1 6888599.4 8056951.6 2338741.6 7364466.6 4674774.1 3431374.1 8790337 3784832.8 3452594.4 4757164.7 3115696 2865421.3 4404402.4 3667172.3 2753479 2932544.7 7543075 7426172.3 4477519.5 6157450.1 6678740.3 7577538.1 7337777.8 10805993.3 7145771.5 7048503.6 8810142.3 4144633.4 2934097.4 3264863.7 7651522.1 8653659.3 7953773.7 5761152 7296527.4 3400672.5 3442200 2593838.8 4287576.3 7452041.8 7885259.1 6564982.7 8427355.2 5142096 8298863.6 1546754.5 5142734.9 3572323.4 5832401.3 7506257.8 7619809.7 6074860.6 3844369.2 6619554.6 3512496.6 2130888.2 1138711.9 7266966.7 6633230.5 2490340 2802111.8 4627874.6 5114467.2 2283300.2 2035877.8 5338927.3 4852197 4010574.2 4944050.6 6612067.3 3257369.7 9423530.3 8475687.8 4285395.9 8865526.4 8952338.9 7312399 7423456.3 5829127 8105931.2 4068541.6 5541858.4 6443442.8 7790575.4 6846761 1992870.2 3211772 3594977.5 7173723.5 7432386.5 6751213.8 7182774 1787765 5958834.2 4645047.2 5070098.4 1260818.2 5019008.5 3082169.5 1254118.7 3634093.3 3978966.7 7747529.4 8049679.9 7400269.8 5697896.5 9201332.3 9181786.2 6058034.2 6648611.6 5671999.6 3528800.9 3828597 1746767.8 8326437.6 5011592.2 3603837.6 1950792.6 1834322.2 8337399.7 7757790.2 3806945.2 6523254 7607934.2 6133671.7 4438208 6083576 10353772.6 2460457.9 3663218.5 3298255.8 2231003.5 3833963.2 5751767.1 4919010.6 3260369.3 1934757.3 5301074.2 7982168 6859309.9 8057294.2 8693800.9 4244081.7 7945188.6 2473401.8 6712568.5 6995213.9 7098976.7 7374481.6 6250187.9 9175580.9 3719853.1 6895680.5 5610259.3 9193020.3 8262563.1 6836044 7880042.6 3337086.2 3577415.8 4755599.5 5639773 3938923.7 3396705.2 7767799.1 7515905.9 2968430.6 7584636.7 6854975.4 6113127.3 7299876.4 3028397.4 4183944.7 2671327.7 7846352.5 6625466.3 6014710 6698643.2 7301800.7 11358164.8 6343790.1 3517362.1 7989691.2 7116058.8 4881182.6 4634594.8 8340184.7 8091137.5 7938778.4 6370337.7 4908752.9 7605625.1 9945306.1 7430141.1 5148525.5 3899377.7 1396230.9 4025384.8 6394630.4 7744191.5 2092427.9 3485757.6 2115829.5 3588083.5 7146633.7 2282190.2 2576192.1 3462517.7 2125975.6 166.9817_22.9 C06679 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate M-H2O-H Unique NA 166.9817 22.9 4 167.0075_19.1 689173.7 876085 1182480.4 1226316.1 5321922.6 744445.9 260119.9 788411.4 566237.3 2831212.3 7500499.5 781786.9 684828.7 347537.2 2737975.5 3314210.4 775309.6 716583.7 1739086.8 1569458.5 1135979.4 726005.7 2084086.2 2834063.1 386555.1 0 611559.2 6276557 813055.7 469040.5 649447.3 765041.9 2434702.8 287789.5 929221.8 1806674.8 463479.8 2564199.7 4912079 1128615 231349 475483.1 382070.2 2893445.5 1016605.6 535689.3 6483250 123623 454734.5 184454.5 505480.9 2062281.4 3655537.1 122283.6 786434.1 2870668 218512.9 142896.1 1317511.1 648692 516834.3 3012323.3 477315.4 4651389.2 4341023.6 4715970.3 247674.1 3358943.4 575922.7 2024635.6 2246169.9 89437.9 212413.8 3735599.9 2184456.8 237090.2 325242 586534 714790.5 516916.7 619124.4 285699.2 1041712.5 0 14443.2 2777964.6 1069237.5 350270.7 7113042.5 419185.5 1688874.1 2632910.5 0 679728.2 446657.3 574985 5912.9 7626114.5 2057680.9 2845244.1 2065681.2 7410659.1 719849.9 913403.9 702479.9 827024.3 921132 952209.7 783784 1201316.6 835717.1 724797.1 7238993 1077109.8 847999.5 1355331.2 2252141.5 997287.9 862585.6 872637.3 763053.6 1136355 1139716.5 653502.8 715216.4 1231134.9 1077359.3 1100272.4 1645036.2 1958408.1 570926.1 833055.3 906499.8 735294.1 597395.4 774015.8 777708.8 864214 896537.9 764504.2 899111 4684484.7 564826.8 2330245.4 1161504.2 1106002.8 8219826.6 7103697.9 0 6821325.2 6250880.3 183633.2 762726.4 329631.4 412619.5 0 115360.5 6058621.1 553576.3 0 515237.5 6293119.1 3930107.2 583428.2 2521789.3 3296897.6 323653.5 823902.4 575957.3 1819310.1 2884371.9 347954.4 586970.5 447957.7 391719.3 527966.1 846730.6 584067.3 3987566.8 1022090.8 1950675 870422.3 443794.5 707218.5 721154.3 1195899.9 692199.4 708235.9 1619406.7 492607.4 563274.2 453892.8 2123509 3002550.4 691225.5 592182.7 420736.8 4246646.8 801703.3 552418.7 4368048.8 745099.1 1051036.7 2385400.9 325293.9 1653113.1 651638.2 4666175 1665591.2 2583022.5 236162.9 9183882.4 1236590 559763.3 888794.1 5415988.9 707091 1612280.4 580399.4 470985 402746.1 1017590 487049.3 1530770.3 731413.9 4357318.1 1951740 610865.2 389567.8 699757.9 3223506.9 5699203 530028 272109.8 277750.1 360999.7 1878095.7 897923.7 305164 357306.9 2053136.7 3866711.1 348257 184673.9 1400631.8 790032.5 299655.9 167.0075_19.1 C11117;C15607;C20231 5-N-Methyloxaluric acid;3-Oxo-3-ureidopropanoate;Malonuric acid;(Z)-3-Ureidoacrylate peracid;Ureidoperacrylic acid M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 167.0075 19.1 4;4;4 167.021_21.9 370927975.4 513281649.4 368611627.1 373381065.3 739398841.8 459482320.1 426099540.5 604124860.8 437955014.9 811488676.7 427711952.5 622817720.2 653189557.3 567391530.9 521251839.9 445873102.4 574179338.2 729642373.3 578005611.6 579397045.3 689904843.5 717677469.7 423109443.9 547856250 419177580.3 362546944.1 354502549.1 537978051.6 910411229.6 452844141.8 609509566.7 712452264.4 381672994.3 555918850.3 454313727.5 377513439.2 459618225.7 372798494 561606727.3 658393444.1 276336141.8 614680482.5 478426899.6 471848034.7 785939131.3 530737208.9 462651782.5 525314417.1 342787934.9 319971807.7 491773396.7 466843274.7 331969201 281969315.7 605176235.2 595784090.7 483562643.9 499022013.5 577257453 644664635.5 668381691 882120393 635807404.3 634360618 678479545 531171777.4 453206774.9 528781631 706790034.9 727584947.2 722192692.5 490692393.8 569678252.3 496547889.5 317746911.8 326727104.2 461643783.9 681725024.6 709478364.2 510376313.3 673872460.6 568781427.5 763809603.6 317236677.3 498319909.3 389490763.1 516123112.7 648516283.6 631751650.9 478423015.2 393226911.8 544403355.3 333866773 387436516 311726876.8 607236406.3 532851478 330911427.9 328896947 398586509.8 497745774.9 352524121.9 342915348 533447003 535932595.9 500125315.6 542975998.4 540028336 455659540.2 781094495.4 693878559.2 517399500.2 729850584.5 706738619.1 648268933.6 644308347 523988882.2 687641153 478400534.6 503547847.1 540852257.7 709759169.3 662169241.6 408918872.7 445350756.7 475815147 464170006.1 600372085.5 567182747.8 634854255.9 379730890.5 530616311.6 536416196.5 461004665 398816291.2 542571951.3 486423362.4 125277198.8 483981927 426368304.1 632952303.2 648511776.6 570074813.3 470113921.1 694930272.7 683947936.8 511929048.9 540478432 590057711.1 419960131.6 377098404.2 230497672.6 750893764.7 439594238.4 333361196.3 304900603 275029951.7 713659113.8 655885221.3 405273877.1 531487974.1 615280819.9 528456832 451768431.6 544377313.4 602862637.7 378408160.1 433900303.6 418502593.5 343469820.4 457894872.5 536610603.2 523874698.2 434996663.9 271642185 527867393.2 687174796 570329048.1 726496136.4 718065706.6 496085147.1 718809759.1 435319259.8 560616137.5 641171119.5 591370637.1 601712888 535646355.4 765302383.6 416251189 573424779.6 567630388.4 836618721.7 672170818.7 614397703.7 683120233.6 454622887.7 321479440.8 497506442.1 448395783.5 376558324 374329424.9 669346713.6 582302425.8 431927348.5 645430715 570725738 508049663.9 637659721.2 407353245.7 473755039 453037191.3 668223008.3 507583804.1 518771770.5 514972791.9 615550310.5 962807144.4 543155005.7 431155916 715388870.1 592192484 407301510.2 378288193.5 659428502.8 670387995.9 590804080.9 549886430.9 509020992.6 671222897.2 999028186.1 629581082.5 512186717.6 450662641.8 228766347.7 401180875.3 544590385.9 607956668.2 389170112.3 454052193.4 409051411.4 430364244 609072970.6 351258959.6 334732258.5 442946785 393588777 167.021_21.9 C00366 Urate;Uric acid M-H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 167.021 21.9 2 167.0351_140.1 516498.5 370610.4 222610.7 181382 306072 401069.2 276613.5 296083.5 404941 434719 335938.5 276551 124459.8 401891.2 266505.1 259315.4 294445 301079.1 374299.8 260741.8 299788.3 247087.5 293265.4 361540.7 142851.5 327388 377776.4 342606.9 256867.7 362830.3 318776.9 225468.2 323744.6 232166.3 186923.8 427549.6 160793.5 485889.1 228994.5 253483.5 236205.7 251983.3 242663.8 279300.8 195317.3 352654.2 144308 258974.8 153093.2 219856.3 253480.1 281002.3 276138.4 213705.5 320157.8 283593.2 181896.2 320117.3 378596.7 266600.3 408079.3 209646.6 220052.4 149212.3 231875.1 308463.3 535261.9 185671.6 329890.1 291292.6 244246 284936.6 376374.6 377453.8 334246.7 316011.4 315344.5 185302 136736.4 321700.9 298586.7 372619 331326.4 360422.3 229432.9 397082.7 243556.1 50844.6 250336 206514.8 255837.7 292868.1 316249.1 451550.9 323104.4 279677.5 399437.4 364852.2 196960.4 436870.5 314593.4 274026.4 247316 348746.1 300509.9 414004.5 325500.4 252721.6 180010.8 372019.6 310606.6 307010.7 208512.4 592228.3 273516.9 348892 188472.3 320037.7 327545.9 252892.7 242184.3 303619 357833.4 231894.9 372839.1 230054.2 211358.2 424395 208948.9 177411.2 339425.9 261290.2 181894.1 413936 298878.2 231416 279221.7 112553.9 223336.8 401736.4 426857.9 251503.6 369839 286638.2 264441.7 285301 455663.5 239240.3 200768.7 344780.5 297697.5 300104.4 227044 354863 329530.4 405099.9 208228.3 319671.2 233714.7 381448.5 414370.9 200459.6 355282.4 334400.8 0 241089 405527 156299.3 363294.6 368086.9 174699.6 240230.4 453018.7 230877 203254.6 175317.6 297232.6 397781.5 291595.2 228342.5 239250.1 152781.5 290254.4 348194.9 266561.7 381500.7 311927.6 374011.6 244554.6 176566.1 211486.8 242461.5 289877.7 217653.1 386578.9 473746.5 232237 450263.1 112863.2 372449.9 264478.5 223358.4 346050.6 288083.3 180316.5 196815.7 198997.9 350167.8 352835.2 447537.5 398117.8 369237.4 211750.7 381291 189479.5 212666 272919.3 468490.1 280566.2 292422 173890.1 271392.3 223743.4 158209.2 403853.2 352368.3 332735.6 333576.8 230008 379502.3 252954.9 498527.1 237474.6 313154.7 246847.4 153795.9 226224.8 321178.7 331552.5 424821.5 220925.4 261569.3 146941.7 358032.7 298996.5 184206.3 444942.4 167.0351_140.1 C00544;C01161;C01839;C03198;C03235;C05343;C05577;C06207;C06672;C07087;C10331;C11527;C14109;C16215 Homogentisate;Homogentisic acid;25-Dihydroxyphenylacetic acid;25-Dihydroxyphenylacetate;34-Dihydroxyphenylacetate;34-Dihydroxyphenylacetic acid;Homoprotocatechuate;Orsellinate;o-Orsellinic acid;24-Dihydroxy-6-methylbenzoic acid;24-Dihydroxy-6-methylbenzoate;46-Dihydroxy-o-toluic acid;(S)-4-Hydroxymandelate;(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate;L-4-Hydroxymandelate;L-p-Hydroxymandelate;4-Hydroxypheoxyacetate;(R)-4-Hydroxymandelate;34-Dihydroxymandelaldehyde;34-Dihydroxyphenylglycolaldehyde;26-Dihydroxyphenylacetate;Vanillate;Vanillic acid;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;2-Hydroxy-6-oxoocta-247-trienoate;26-Dimethoxybenzoquinone;26-Dimetoxy-p-benzoquinone;4-Hydroxymandelate;4-Hydroxymandelic acid;4-Hydroxymethylsalicylate;2-Hydroxy-4-hydroxymethylbenzoic acid;12-Dihydrophthalic acid;Cyclohexa-35-diene-12-dicarboxylate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N;InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N;InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N;NA;NA;NA;InChIKey=YUGMCLJIWGEKCK-UHFFFAOYSA-N;NA;InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N;NA;InChIKey=OLBNOBQOQZRLMP-UHFFFAOYSA-N;InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N;NA;NA 167.0351 140.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3 167.0382_294.8 730533.8 492634.5 332427.2 400307.7 391158.1 532442.1 322557.2 799452.7 476430.8 409890.2 623055.6 901993.6 1016867.2 780834.1 1146892.5 819256.9 1028420.7 1486642.8 685211.2 1478470.5 1364843.2 1038414.6 842370.6 1363881.8 1414816.8 881100.1 1263838.6 1100130.7 1210027.4 1309011.9 1220499.5 1484723.5 774902.5 1212497.1 1272491 1306239.5 1458197.8 1235714.6 946006.7 1391277.5 834316.5 1036161.5 1989343.6 1773088.5 1659883.7 957023.5 1437632.8 1075896.5 1408447.5 1977750.5 993815.9 591545.7 1365782.2 640137.9 1155780.7 1171805.3 2272496.6 1686615.2 1173715.5 1247652.5 613622.9 2064294.3 860966.6 541990.4 785916.9 1153000.4 744653.7 1069149.1 1017888 989391.9 737689.6 1266619.9 1408517.4 1451630.5 680886.2 2086572.6 802350.2 877109.6 1160981.9 1070646.9 1718794.3 770690.1 1561417 1159391.1 1066051.8 836484.6 950342.1 790634.5 1281776.8 674924.4 667379.1 620189.9 705955.9 1092128.7 1287331.9 537952.9 1540446.4 812321 746626 973534.7 915033.5 1022259 2148603 822097.2 1099411.2 735270 1209871.6 472076.6 987581.8 1250638.6 1717488.1 674117.6 706001.9 1235364.2 1431906.9 669958.3 1550257.4 449504.5 1296076.7 1292289 842357.9 1687986.8 667656.1 2151031.8 1061356 1585346.7 820672.1 880781.2 1493123.2 675894.8 721720.9 1475436.8 933645.2 892944 701003.9 678198.9 885953.2 1674077 730755.4 703741.3 583012.2 1043969.1 886086.1 553621 1151420.1 1356086.6 1528703 1094497.2 842296.3 629142.1 1613181.3 1161525.3 710378.4 655735.3 1038670.6 926654.1 653662.1 1532430.8 1219371.2 643108.1 518441.7 840720.9 659675.5 1284564.3 1382256.5 1706657.6 571311.7 1707902.9 1066833.5 727530.3 1146705.9 1193427.3 958460.2 1572965.2 1280694.3 806031.7 604883.2 758289.8 857175.4 441026.2 599914.7 751949.9 1167408.1 1525680.4 1521792.1 651348.9 1315886.3 1226405.4 1227768.3 2323276.2 925171.2 1132870.4 1003405.4 1823934.5 1738563.8 780964.1 1856764.9 535587.8 1158172.3 780835.5 985412.1 1132025.3 1684988.7 1619897.9 859235.3 1125866.1 2160984.7 770528.7 879917.5 1926994.4 852471.3 875141.5 753588.6 593109.7 954333.7 891621.7 1819303.7 715804.1 744532.3 806220.8 1195238.3 1500345.1 623287.7 864134.9 1724438.8 993691.6 956193.5 919787.5 1085262.9 789592 901911.3 632766.3 849737.2 1059578.3 2050089.8 862142.1 840912.9 1451650.3 1191159.8 1539704.9 802110.3 2450241.5 819776.1 949697.3 1305495.3 776415.3 835083 167.0382_294.8 C01819;C15389 Indoleamine;Indolamine;44-Stilbenedicarboxamidine dihydrochloride;Stilbamidine dihydrochloride M+Cl;M-2H Multiple NA;NA 167.0382 294.8 4;4 167.0383_18.1 1451961.9 902345.2 776580.7 1083771.8 920124.2 823430.8 874560.1 893149.2 940428.5 1002680.8 989919.2 1009238.8 1060520.9 1104847.8 1118997.2 1020376.2 1159513.9 1173524.1 1085462.2 1030667.3 1055841.5 1123127.1 1089112.8 1278743.7 1150675.2 1180473.2 1158473 1129596.3 1402905.4 1258727.6 1225711.9 1336067.1 1253186.3 1291248 1452652.6 1443724.4 1317312.9 1310973.9 1258703.7 1282709.6 1401785.6 1366267.9 1250877.4 1599567.6 1489360.2 1399778.4 1312334.9 1642473.2 1400706.4 1472681.2 1686310.2 1130137.9 979245.5 1073353.2 912170.4 963197.6 815218 819718.3 1150435.3 1263466.7 985898.3 1117588.8 1086142 1331467.9 1276182.7 1040399.4 1086209.4 1146099.4 1208172.4 1013945.9 1187870.6 1583178.2 1218544.1 1545940.6 1192481.1 1360550.9 1115724.3 1206900.5 1351011.3 1401050.6 1150229.6 1212620.4 1416899.7 1200129.1 1613505.8 1346796.1 1113680.8 1393374.7 1367000.6 1925858.7 1385794.4 1158599.8 1208948.4 1238591.1 1358980.3 1239436.3 1481112.9 1427654.5 1374142.1 1574264.1 1416045.4 1628078.3 1267954.6 2270466.4 1088847.9 1134894.3 1167342 1121512.6 1073450.5 1101421.6 1047987.9 1232714.2 1087302 1384003.5 1248630.2 1145593.3 963297.4 1118465.8 1097530.9 1223615.4 1272575.5 1092798.7 1121487.5 1059282 1144125.9 1044300.4 1429336.5 1214996.1 1249668.1 1306603.5 1642812.3 1172552.3 1226760.6 1193642.8 1173434.2 1288561.9 1043399.8 1601755.9 1159720.3 1140727.7 1208754.1 1357405.6 1175264 1303464.2 1307239.8 1137154 1455765.6 1356060 1511662.2 1253368.3 1215916 1156377.1 1110327.5 1175165.2 1593901.3 1090482.1 1072434.9 1163678.7 1213703.7 833439.3 1098988.2 1104656.3 1174410.8 1175563.1 1543729 975991 1016053.5 1163527.9 1054670.4 1115616.2 1142224.6 1152393 1216187.5 1158605.5 1363939.7 1109508.4 1334857.9 1048188.2 1221114.7 1114097.2 1339379.7 1276415.3 1269688.4 1489843.4 1735013.6 2141236.6 1241257 1441444.7 1220684.9 1231015.5 1298206.2 1244536.4 1584269.7 1260417.1 1145726.6 1120741.2 1381675.6 1143255.3 1571550.6 1271135 1232030 1174630 1053246 998768.8 1254815.6 1254030.8 1193458 1115214.4 1259734.1 1141840.1 1341137.1 1082857.1 1249137.9 1246207.6 803439 1132832.3 1125141.3 1229369.7 1084644.6 1141906.4 1446610.8 989614 2064636.3 1381139 1219384.8 1186758.1 1452616.9 1132419.6 1246774.9 1656370 1114546.5 1206098.2 1132848.1 1193954.7 1472219.4 1087035.4 1434301.8 1454683.5 1235330.4 1204509.2 1100857.3 1622308.3 1150225.4 1567343.6 1431399.9 1163720.3 1229276.5 167.0383_18.1 C01819;C15389 Indoleamine;Indolamine;44-Stilbenedicarboxamidine dihydrochloride;Stilbamidine dihydrochloride M+Cl;M-2H Multiple NA;NA 167.0383 18.1 4;4 167.0468_19 666109.6 185525.6 192345.9 90560.3 104126 0 526105.6 162476.5 53186.6 324628.3 55838.4 89543.6 158205.7 0 146122.3 135586.3 575668.3 678263.3 0 0 693258.7 863852 168908.5 113088.7 680690.4 191135.6 259876.1 0 201728.5 0 71460.4 108688.5 0 170583.9 1935828.5 0 0 569415.8 542666.1 1174231.9 43676.6 729185 272544.4 125558.4 109048.4 198312.3 85354.2 436373.1 86468.4 0 417016.9 0 0 0 809799 171985 510642.3 634985.9 482555.2 527026.6 325043.6 130022.8 357549.8 221487.4 352172.9 588998 1202578.2 298944.7 132621.7 115002.3 107026.7 153465.1 133332.1 162994.3 0 0 114199.6 118040.9 127459.6 748976.7 109190.6 1293383 141400 104063.4 81379.2 218117.3 218649.1 1947384 123342.5 61932.1 118578.2 141773.5 475015.7 0 107863.3 122783 129679.2 0 0 0 0 0 0 132635.4 118187.6 105181.7 769462.1 104018.6 92965.2 129773.1 144950.8 141041.7 92710.1 116599.8 139947.8 121954.5 939763.8 113979.4 31967 1024816.9 514296.8 0 84807.7 0 0 410002.2 577189.7 0 0 152252.2 75890.4 802539.7 688575.5 1078131.6 91290.2 0 187618.6 54010.6 0 175342.3 989757 641431.1 48261.6 126383.3 632917.4 100198.3 0 0 0 22163.8 0 0 372797.3 1874977.4 0 0 0 0 175858.8 0 0 365274.4 0 0 0 420416.5 159019.4 0 0 0 0 751033.4 0 0 560271.1 296391.4 0 308021.2 623460.6 10651.4 17807.1 382526.6 928962.4 0 34778.1 0 0 0 643660.3 907857.1 0 0 346808.3 589033.4 773534.6 423677.1 0 0 0 0 0 1070836 89817.7 75172.7 0 71123 1017979 121305.3 51432.2 0 843399.1 65927.3 750362.2 0 465515.1 219449.1 80238.4 0 501520.4 0 0 75553.9 1863349.3 0 0 105357.6 0 99369.5 69316.1 739982 0 343484.4 78281.5 133368.6 415739.8 0 744666 104633.3 0 0 47681.9 0 352250.8 93723.4 329846.4 0 0 167.0468_19 C19469 5-Nitro-ortho-anisidine;2-Methoxy-5-nitroaniline M-H Unique NA 167.0468 19 3 167.0562_120.9 195177 865153 491778.3 354596 426229.2 345007.7 499263 367341.2 199886.9 509098.9 459273.9 228306.4 346342.3 361298.5 193206.1 251747.8 101284.6 415999.9 139647.3 128044.7 225741.6 207462 0 281885.9 320660.9 173381 690114.3 207571.1 417811.8 473213.5 690168.9 726415.7 255305.6 439158.9 342132.2 306290.2 414746.2 634920.6 238629.8 378048.6 0 134548.6 505454.4 230026.1 0 409787.8 352623.1 455510.9 411058.5 176490.8 745105.7 1071741.2 705244.1 300406.9 912397 364553.7 519555.2 297614.3 0 207305.9 205949.8 291961.9 0 133914.1 245198.3 270175.4 506240.2 229070.9 232647.7 485281.8 495735.3 190842.7 698288.6 151845.3 172055.2 269154.1 187976.3 259579.3 204490.9 411731.7 2497.1 272959.7 188112.3 212046.5 571673.5 524455.7 389674.2 127127.8 240955.1 579938.7 310597.7 306869.2 337438.1 294059.9 298311.4 251552.8 632848.7 161772.5 251143.4 1043073 335029.9 406248.8 366352 255817.9 371353 258426.4 219424 226027.3 183505.3 260132.4 287122.1 1858463.2 758680.3 588801.4 371697.1 350236.7 271940.6 293090.9 311826.9 324257.2 340372 291100.6 222409 334501.1 224979.7 362929.4 239443 347579.9 226190.4 169598.5 219542.1 263287 283769.3 2240693.6 0 273252.7 371914.8 301381.4 261784.6 306271.6 203414.6 237792.5 361480.9 205262.4 393560.4 251330.2 221028.4 355078.1 493703.9 1158011.3 478283.6 297914.6 1204796.5 724743.1 125458.5 1023666.2 370765.3 73166.9 0 17106.1 397547.3 520281 0 372937.1 702415.6 141721 0 308238.8 463047.8 603552.5 476107.1 225115.6 646225.4 320739.5 671074.4 297101.6 231435.7 112235.9 0 266382.9 432981.7 136020.1 153654.3 56777.2 375185.8 388298.2 340899.2 46298.6 357059 236460.4 19794.9 247881.3 739842.8 23552.7 90724.9 204191.8 89228.8 618503.9 762862.2 596951.5 580582.3 331372.8 298762.7 822364.9 294633.2 369067.2 0 736071.4 315025 581418.2 580922 14850 240632.9 208669.4 225321.7 212559.9 691682.7 210587.6 444454.3 319957.5 98209.4 30042.9 428988.5 0 1193729.1 20329.8 679552.9 116199.1 435791.8 244346.4 192933 209275.4 609878.9 131505.7 0 643275.2 217764.9 421772.9 291305.9 130312.7 424037.7 325723.5 0 361663.1 228990.9 910569.8 657391.8 167.0562_120.9 C14149 N-Cyclopropylammelide;24-Dihydroxy-6-(cyclopropylamino)-135-triazine M-H Unique NA 167.0562 120.9 3 167.0605_19.9 3264558 4217450.1 3430269.7 3619160.6 8841269.5 4168221.7 6153384.8 7762686 4524390.5 9444240.3 2944981.4 7769189.5 8032798.8 6366425.3 5764458.1 3047072 7443790.3 8378428.5 8851088.4 7726389.6 8721834.6 8460767.1 2775130.5 3688146.1 3191974.3 3086341.7 3106981.8 6723081.7 9595343.9 3002860.7 6648693.9 8914345.9 4095078.8 6201126.2 6694421.8 2755806.4 5797182.1 2884433.9 6230414.8 7960617.4 2286224.8 7674578.2 4090131.3 4116813.7 9445819.3 3613745 3869657.7 3574123.1 3211675.6 2979900.8 4468121.4 3805501.5 2859173.9 3104644.7 7107221.1 7566041.2 4572529.1 4905625.4 6794692.3 7680316 7703185.3 9508886.6 7324335.1 7142037.5 8011868.4 7235541.6 3304393.1 5331429.1 8118664.9 8001880.3 8061745.4 5518268.4 7415706.7 4908089.3 3288973.3 2701833 2620986.4 8083783 8513803.5 6212760.5 8274848 5642630.9 8932086.6 1492630.6 5811340.9 3929390.2 6156313.1 7245615.6 7167175.3 5306902.5 1820518.4 7007948.1 1577836.1 1585917.5 1171340.1 7443281.6 6195757.4 3413029 2540720.2 4807627.5 5466982.5 2808248.3 2469053.8 5822867.4 5389599.2 5372100.8 6453632.7 6545811.6 3845090.2 9163121.2 8128592.2 5994213.7 8910402 8494336 6719364.4 7297678.7 5866369 8193267.4 5683578 5526839.8 5844119.1 7235753.4 7152094.8 2285801 2887645.2 5762842.1 7617691.9 6855421.2 6074020.8 7085883.7 2050310.3 6428313.6 6199213.8 3950871.8 1892039.9 5423029.9 4227658.3 0 4194379.7 3503730.3 7424243.4 7710847.6 6540845.7 5901003.5 8474114.8 8802011.5 6756712.2 6617080.6 5649970.4 3738085.7 3995601.5 2028702.3 8249680 4618800.8 3001015.6 2002016 1887560.2 8495709.6 7809031.7 3687147.9 6645235.3 7656723.9 5863470.8 3920319.4 5063898 10587321.1 3300360.4 3779857.6 3873836.1 2585678.4 2712397.9 3728799.1 5359501.2 3535188.1 2143831.4 5403425.2 8021905.2 6369377.8 8469842 8864660 3071873.4 8385431 4030554.8 5803327.8 7402438.2 7331926.2 6651254.6 6612922.2 9136202.4 2924538.7 6763266.3 6180094.3 8759124.6 8501113.7 7665121.9 8154895.2 3727528.4 3465086.1 5843168.2 4880216.6 4862054 3376345.3 7999637.1 6944931.2 3419180.5 7762011.7 6810421.5 5338778.7 7852853.8 2716120.2 3852777.6 2787909.4 7986632.7 5954147 6140336.2 6454626 7465712 10963744.4 6448214.5 2481500.4 8693613.3 7308569.8 4742680.8 4743969.5 8449124.2 8303735.1 6089949.5 5009874.3 4915238.5 7976662.7 10005014 7443786.4 6204032.4 3639318.2 0 3888689.8 6817502 7955309.7 2312712.3 2432874.3 2047022.1 2505178.8 7096155.1 2255348.1 2051767.5 4787384.1 2037217.9 167.0605_19.9 C11320;C20157 D-Ornithine hydrochloride;beta-Carboline;Norharman M-H;M-H Multiple NA;InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N 167.0605 19.9 3;3 167.0656_244.9 34455238.6 20715117.5 6826658.7 4580799.3 6912927.6 5466507.2 3022053 4627395.1 4273334.5 4029387.7 5610163.1 7169220.8 7524864.9 4773008.4 5932655.4 7498239.9 4867267.8 6273395.8 8035458 5813053.1 6559587.1 8756282.3 5991423.6 6095124.4 6736518.6 6355747.6 5738552.1 10663531.4 8616831.4 13281423.4 10494463.1 7996876.4 8729231.6 10577399.9 20394137.9 9651318.3 11055860.4 9039321.4 7787696.7 7146443.4 12047640.4 10323517.6 17350750.5 12343894.1 13499106.2 10791070.6 10713327.7 15603281.7 6591656.6 6804889.7 11219131.5 7256953.4 8001835.1 5642447.7 2370279.9 9644665.2 7054920.9 3653756 8096926.9 5194275.8 5828255.7 19259929.5 10415566.9 6706840.3 7724343.4 10451994.5 5707708 742384 15136207.3 15599735 0 3896787.9 15912600.7 9850400.8 9872056.1 227306.9 5452444.8 17509597.2 16147129.2 9871820.3 13805569.6 16792782.4 6160349.5 7945018.3 14684829.3 30805918.5 17267479.1 7565156.2 5106532.6 0 13580818.1 8297477.7 0 5196858 8315862.3 12739364.3 12388518.5 12274453.9 11241357.2 5243565.2 7722922.1 0 8193086.5 2902529.9 0 7546617 19058862.5 8203983.4 10089087 11152371.2 6134944.3 10537355.7 4376301.1 13616317.9 13851316 5156101 0 5702475.2 5401671 7508247.2 1338890.8 8472817.7 8403012.5 6676268.5 3274725.3 9170233.9 15612538.4 13260259.4 3469280.4 5110374 11463304.7 4592739.8 8048015.7 17077653.7 5549830.5 3145041.1 6740196.6 24079419.4 11546331.5 11706752.9 6674257.3 15180358.1 14224032.2 0 0 0 12176509.1 9796437.6 0 8300389 4927861.7 0 6713670.2 10989673.7 18993341.8 10450535.9 17033296.1 16623660.8 7286193.9 5856404.3 7793255.3 8246301.5 7070028.9 0 5085116.1 24333661.1 10669390.4 17308496.1 7027199.3 0 0 4672870 8148834.1 5654262 4863816.4 4559313.8 0 5291482.4 2260618 11612949.6 6433281.7 3002525.6 5241375.9 0 11090087.3 3161945.3 8716573.3 8943391.5 5050981.9 0 10005834.2 23226669.3 0 11704873.5 5030163.2 4690181.1 0 27267636.9 5822251.2 6278128.3 12279084.6 9413109.7 9641410.8 10130402.6 13635274.5 1672876.4 6051574.6 8663340.6 19736296.5 0 0 3707732.6 14807344.1 9243100.1 4496765.4 6502478.5 16093948.9 2192060.7 6922592.6 0 16120598.4 2294090.6 0 0 19596365.6 3445074.6 8061235.4 16553943.3 15852364.3 6743529.6 2190205.7 0 8648640.8 1192655.6 16136112.3 9945813.8 7075572.2 0 0 0 25406843.7 5489824.7 4406688.2 18774845.7 1607727.8 8456669.7 4907760.1 167.0656_244.9 C03032 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA M-2H Unique NA 167.0656 244.9 4 167.0657_26 25775658 13854257 15492652.4 15912314.2 28988264.6 13938127.3 15541873.8 14962832 15764901.7 14840793.2 15329969.2 15541680.6 18897648.3 16190433.3 16378469.9 16746418.8 17783564.8 15255671.7 11735328.4 15735383.7 17601180.6 15723691.9 16895897.9 16796276.6 16338001.4 12507093.5 12219067.3 15842585.6 17893759.2 15659558.5 18111663.5 16761168 14088646.8 16737436.7 15927493.7 15241104.1 15224317.8 15855486.8 15878394.9 16963469.1 21309265.3 14302118.8 16914533.2 27709482.1 24906745.3 21824193.5 29682241.2 31976494.7 13239575 12908990.8 25745170.6 18980067.4 14522466.9 13149720.7 15028043.5 19135960.2 17783751.1 18971939.4 20277910.4 19896217.7 15313494.1 16046677.4 22697755.5 15732473.5 14191932.3 23613424.5 18181612.9 22200776.5 21284607.4 22038153.3 14512588.7 13312189 21833954.8 25051959.4 10446056.5 11296126.2 18618706.8 22496057.8 20720177.6 21980861.4 16777524.9 27542627.8 26089574.4 20276653.2 19228066 16728285.1 18375403.4 17090734 16335673.5 17620627 18795392.9 14876750.7 18317220.9 20782669.6 19438102.4 16507482.5 18930076.2 6834021.3 6646993.5 11147132.2 14690125.6 10003294.4 10063063.9 9570266.9 16423276.9 14687547.1 21089181.9 18935191.1 20116114.3 21363449.3 19334751 15813708.2 17058980.8 17970029.1 21397447.4 21476573.5 14468772.2 15769532.4 15335668.3 18737531.9 17451237.2 14709716.5 16216234.3 12799503.5 18662755 19353608.2 12681049.9 18464182.3 18393385.6 20186663.6 15347929.7 16635749.5 17332506 12932608.9 20015456.7 15296972 16666794.3 24539987.7 15806643.2 34646457.1 26466236.1 16689706.9 24640725.2 20041562.5 20566235 21260198.3 18486374.9 18086727.8 24064142.3 15150687.2 13139246 8157556.9 15412210.6 13765299.4 24595593.4 7484474.2 20077067.8 16681577.5 23601311.6 19058876.9 18364377.7 21599284.4 21328024.6 21683981.7 13996420.1 17198598 23226996.5 19390645.7 10812535.5 20942811.4 24138197.1 15333623.3 17867776.9 12729620.2 8099621.2 23127579.4 23256836.5 16532101.9 15136679.2 23141146 17971875.9 18948679.1 14052237.2 24838742.4 18169388.1 16848148.6 15611135.6 14824310.2 22302823.7 22750518.8 20944718.3 18951008 22124437.7 16598325.1 13867245.2 19181482.7 15995590 11286798.4 12390338.8 17115463 13013819 11346116.8 16425214.1 12647597.1 18240353.7 17673525.1 19866710.8 20098955.3 18907909.3 23484422.5 23319770.9 22194878 11970101 25368138.1 22113994.5 23267968.1 18788021.3 20483040.6 23790361.3 19192689.1 21877231.2 20693569.1 13263015.7 15114968.9 25366478.7 21576902.4 20341813.1 19054373.3 19538157.1 19378874.5 21603667.4 15732745.4 16379860.5 18292513.4 11072815.3 20141473.4 13762574.8 15778651.1 13293478.6 19321061.3 11184380.8 16347872.5 19670803.3 7877269.7 9147026.1 12245181.7 12500096.4 167.0657_26 C03032 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA M-2H Multiple NA 167.0657 26 4 167.0657_287.2 18253691.1 9403801.3 8737862.4 7921193.4 8744521.4 7396527.4 6621931.6 6197915.9 6966142.2 8180247.6 7060249.2 5414248 7290042.6 6846164.1 8170384.7 9738665 9966374.6 7254086.5 9090477.6 10622397.5 9194138.1 12318933.8 6968387.4 7166386.6 8628697.8 12932570.3 11749751.4 11510257.1 7265114.4 8660942.4 10349414.8 9803322.8 11658187.1 12456129.1 12239867.3 12644303.3 13290741.1 10310508.9 9604589.7 15155131.7 9645693.6 13451457.1 13338937.3 14854357.7 16333522.5 10771556.7 17379067.1 10802488.1 13435133.2 10838041.5 14940491 6376640.3 10716518.2 8080584.5 8199554.4 9273579.3 8897560.7 13655469 6464613.8 11055453.9 4692401.4 12493908.1 7829720.9 8018421.1 10259830.7 14170470.3 6494804.6 7691720.1 15921165.7 13886876.3 12547420.6 10911213.1 8544930.7 13723829.3 11212873.6 4158928.3 8702791.6 8609477.3 11478854.3 17219659.1 13432616.4 12146149.4 12881086.7 8616553.3 10777289 9359622.7 12289788.8 8858848.2 7123392.9 16876410.7 9281086.6 13082531 13773673.9 10537662.2 15189453.6 9191345.1 11840344 12842301.5 11728413.7 6104070.5 7036677.3 14157140.1 13946108.1 7080869.9 5427771.2 6859614.8 11778790 13388755.8 11593695.7 11291476.9 8503715.8 12073995.1 9749137.6 10671320.5 10510042.8 8073889.8 13928773.5 10011296.6 3530272.2 13399208.8 7445204.5 10166343 10565536.1 15056841.1 9901472.4 11132704 10550886 6776104.6 13753075.6 13496767.3 7889141.7 12114628.6 14959048.6 3487653.6 12121596 5771796.3 10531246.9 0 15129471.6 13462065.1 8923695.1 15269889.7 8622196.2 8743145.8 14747241.7 12489494.7 12475968.2 14471676.8 15600364.8 8476963.6 18343878.5 17542261.1 7242035.7 7430831.8 14639564.5 10149143.3 14841100.6 8296163.4 6317339 12852834.5 7565039.3 7705369.2 7304614.5 14390881.8 10182159.5 6947532.2 15123370.7 12423146.7 7033593.5 11763122.9 10782803.7 7200854 10247086.5 11992876.2 9653226.3 8437368.6 9800202.3 9833382.5 9863998.6 13314276.1 10785154.9 7574889.8 11008354.3 13005307.2 9171103.8 6984978.6 7416218.3 11659792 6697113.7 13607954 8639574.2 10249830.9 14471321.1 12197027.6 14978362.1 10990516.2 15793912.2 13836657.8 7814849.6 11609561 14451688.8 11539826.9 10466605.6 8176733.5 9201236.3 10605696.7 14481259.4 11223250.5 9843781.6 16559572.1 11253510.5 10137854 12174598.6 9097781.9 11276050.9 11329808.8 11698354.8 9982268.6 13100548.1 7540876.2 13115862.4 12470564.3 15326648.4 12453318.6 12933773.1 9538561.6 9848170.1 3425997.3 12022711.4 10270305.3 11288335 12878688.2 12745080.3 11107432.8 0 11943106 6199217.7 11958014.7 13786789.6 14183063.1 5620519.1 7411939.8 6713524 10193407.5 15172979.8 8277738.8 0 167.0657_287.2 C03032 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA M-2H Multiple NA 167.0657 287.2 4 167.0714_148.4 575972.4 219601.7 253179.9 323067.6 419170.8 191344.5 371521 283463.2 305136.6 329078.5 330706.5 277230 372835.5 368515.1 316583.4 229923.7 309196.3 301736 282326.2 309304 349731 343063.5 201913.7 494801.5 336508.7 394902.2 191136.1 324610.7 210746.7 185530 503297.4 283461.9 284619.7 255609.5 278633.2 369388.9 309694.4 478730.1 136939.2 446765.1 247681.5 256401.7 300115.6 435969 291839.9 510760.5 370385.7 384293.7 247633.3 415032.5 182969 402493.2 248270.9 134335.4 317228.9 358175.7 394861.7 185298.3 438176.4 481779.4 350988.9 276008.4 389209.2 257223.9 298739.5 283092.9 207111.8 185727.3 283592.4 451448.2 371350.1 270322.6 450982.1 403967.3 172548.5 436378 411154.5 295563.9 319899.9 358199 314913.4 473825.3 237497.7 159143.1 185891.1 511250.7 319583.2 396768.9 430625.4 260769.6 348932.8 364059.5 324912.1 244635.7 266030.5 402443.6 411133 171967.9 240782.3 177386.5 274486.9 210669.9 291850.4 382744.9 130603.3 367483 387616.1 390952.3 327668.6 399271.8 469633.1 233442.6 405441.1 349878.3 530354.6 266116 389926.8 451162.4 287765.9 90551.2 331835.2 322554.1 290792.1 256194.7 269342 479515.4 316050.1 428763.7 395985.7 257066.7 263265.4 245752 137500 465889.4 375978.9 468997.6 367301.6 277033.5 333797.9 404149.9 311170 187215 232993.7 304325.9 255096.1 370881.5 193377.9 461599.4 350441.4 171796.8 180942.6 160315.7 121218.7 275551 396578.7 230405.2 393275.5 406298.5 330402.6 274994.8 411459.7 415695.1 226027.7 220366.4 252893.5 426952.5 345353.9 410094.7 457780 403805.7 387883.2 337898.2 357412.7 120842.4 302843 409901.3 298933.5 503273.3 247987.4 319606.9 360546.4 351521.9 270742.5 382890.8 251780.8 385360.9 509887.9 280054.4 294541.3 250327.7 249197.5 270813.7 588514.9 339783.2 347444.3 334959.7 289055.9 223085.5 355853.1 335584.8 276966.7 353101.1 393923.2 289597 237397.8 246495.2 324682.6 538127.2 231206.1 364926.4 255646.5 407345.9 294535.6 186200.8 449162.2 295406.2 391116.4 185041.8 424559.8 368094.7 364754.5 385054.5 342138.6 244275.7 278028.1 203047.8 317541.2 202495.8 121550.7 486785.8 365803.2 277032.2 216775.5 323764.7 432834.4 174930.4 397523.6 411848.7 241218.5 374285.1 289040.2 379866.8 345966.2 271976.2 251150.8 401114 612255.7 167.0714_148.4 C06459 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate M-H Unique NA 167.0714 148.4 3 167.0977_61.3 620300.1 0 0 0 109463.6 199634.1 227664.2 106989.5 539863.2 953628.8 378230.1 189029.1 113741.3 557575.3 171226 97832.5 148212.4 161341.5 511094.8 259859.6 800240.8 119434.7 215532.8 198053.6 154922.6 56742.8 129505.1 445717.7 108772.1 335451.5 131002 79581.4 679117.7 785335.5 0 605408.7 226454.9 127853.4 0 154858.3 348975.7 188636 193008.3 251106.6 974236.2 237434.2 112728.5 453966.2 580527.7 83248.7 89888 85373.8 83698.4 115112.6 410728.9 169998.5 353113 372396.4 876687.3 119641.1 301851.2 0 185649.8 432801.7 296097.1 610868.4 485165.4 433840.8 933400.9 848703.9 77590.8 184381.7 287552.5 166458.1 108986.1 27744.6 181149.8 337365.9 47199.9 74771.7 774122.4 337672.5 271021.6 168953 400101.9 185000.5 361834.4 230046.6 133709.6 677499.4 251943.4 807903.8 193477.2 230702.3 107881.5 39322.7 270217.9 74620.9 49031.8 564776.2 0 365776.8 32361.1 202375.1 558885.5 468143.6 330460.3 0 362230.5 277973.6 89882.1 59135.9 66518 55067.4 797209.7 99123.1 346072.5 392248.9 0 405392 0 518578.1 160390.3 253148.5 399446.9 311844.3 267865.7 132019.6 488260.1 192220.6 0 1010721.3 479609.5 87605 3242.6 972692 272274.4 0 386341.8 430084.3 250251.6 176073.6 0 263015.7 338044.2 386360 181079.3 494691.8 40090 494736 170647.8 0 0 288741 1617879.7 198752.6 229004.7 321759.7 301701.9 144513.4 148379.7 199558.3 241824.4 469223.8 448084.9 0 806472.6 355292.5 148780.6 263531.7 444020.5 159763.2 129998.9 505161.3 142482.6 0 290724.5 243750.7 259086.1 251507.2 213244.5 0 361352.3 0 200351.8 149159.4 376204.8 157040.1 186188.7 232007.7 137610.3 144097.4 283448.6 179019.1 348781.1 242887.4 165661.7 620125.5 176279 123347.2 877523.4 55569.6 0 0 386766.2 96593.1 438552.5 399052.7 634144.1 425772.7 410974.8 389300.4 375770.1 79592.3 93827.4 771581.9 680742.2 574503.6 69753.8 360452.7 131793.1 395773.2 59252.5 164714.5 0 324461.9 114487.8 108416.8 119836.9 0 651341.6 195162.5 230378.5 78693.5 0 725876.4 178472.8 0 457635.8 335105.7 0 55643.5 197272.2 233931.1 66681.5 109324.4 0 167.0977_61.3 C03037;C09777;C09791;C09792;C09841;C09887;C09896;C11924;C11940;C14351;C14515;C17622;C17690;C17824;C18343;C18352;C20320 ()-Bornane-25-dione;25-Diketocamphane;Dolichodial;Iridial;Nepetalactone cis-trans-form;Nepetalactone trans-cis-form;Carvone oxide;Piquerol A;Rotundifolone;Lippione;Perillic acid;Myrtenic acid;66-Dimethylbicyclo311hept-2-ene-2-carboxylic acid;4-Butoxyphenol;Camphorquinone;(6E)-8-Oxogeranial;10-Oxogeranial;8-Oxogeranial;4-(4-Hydroxyphenyl)-2-butanol;4-HPB;Rhododendrol;Betuligenol;(-)-Asarinol A;4-n-Butylresorcinol;Rucinol (TN);Oxocamphor;10-Oxocamphor;beta-Oxocamphor;Bornane-26-dione;6-Oxocamphor M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 167.0977 61.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 167.1078_179 329177.1 454379.8 706523.1 641930.3 355700.2 376592 350417.6 421148.6 442674.4 451058.6 657103 424736.7 328889.8 425904.2 373942 410503.1 304381.4 387993 423056 448740 428401.4 461483.5 352440.4 436703.2 372352.1 918048.5 833127.5 387561.9 385472.9 620006.2 366086.8 387297 498825.8 460295 353188.6 622426.6 574177 451538.9 369239.3 409480 427617 450568.8 424617.2 455991.2 380598.7 546502.5 407188.7 437225.5 589311.2 617156.3 924845.9 983674.1 794179.1 502947.3 570601.4 619229.1 374441.2 395835.1 287740.8 489327 327375.1 318495 302823 276686.6 423515.1 456806 393345.1 366622.9 416380.7 479593.9 512780 547595.3 662047.5 368354.4 400419.9 399642.2 385920.7 302147 390728 426136.1 597349.9 529250.1 568203.6 308907.9 474918.5 546911.4 454856.3 422832.4 612612.2 561407.8 308692.5 549403.7 417226.2 558905.3 458423.3 512244.5 431327.1 356953.8 533719.9 706569.9 475026.6 336384.3 515379.5 531780 499469.7 389022.8 489960.4 461613.7 670800.8 452284.7 530589 439146.7 738912.4 293053 553848.5 374774.7 579404.3 447741.8 497916.2 419470.6 355666.1 663749.2 372718.2 647572.7 556624.3 286614.8 296913.4 363243.4 405146.6 595074.2 319545.3 562836.6 570089 391603.7 315545.9 519107.7 458368.5 374805.6 398747.1 556008.6 480694.1 491764.3 447819.1 243516.6 516899.4 773473.2 680089.3 352644.9 754891.6 845360.6 515377.8 544299.8 390588.1 355328.9 570675.7 481985.9 522903.5 408669.6 441798.5 338661 507272.3 442947.3 304969.7 602527.5 503733.1 410936.8 575748.1 426134.7 545929.7 464647.4 457710.5 353722.9 441426.1 343028.2 660239.6 331605.6 562125.6 142023 353653 302425.1 411157.5 381972.2 439715.2 570957 600189.3 665184.5 478073.4 297844.7 483513.4 546255 258826.9 430220.6 490037.1 468710.7 369879.8 482664.4 903290.6 688628.4 691167 635452.2 608714.5 694879 409491.9 627306.8 412079.7 668413.3 432581.9 501124.4 445958.2 436393.2 520100.9 259177 733333.7 348802.8 407506.8 352733.9 509421.2 491859.6 493926 548467.6 535670.1 471676.4 540915 262653 352766.1 325699.8 594025.2 441025.6 357760.1 461464.5 540079 500660.8 336603.3 709521.3 311109 613038.7 677391.4 422041.4 355274 439190.1 244873.4 389661.3 259217 302574.6 579406.7 809959.1 436670.7 167.1078_179 - - - - - 167.1078 179 4 167.1078_80.7 3511245.4 3611501.7 5676406.2 5552234.4 3559810.8 5848033.6 4435373.4 4593894.8 6064571.1 7851959.7 5771437.9 3918142.5 2952564.5 1541395.1 2878216.1 2889209.1 2726615 3710847.4 5864399.1 4459302.9 6590529.8 5180665 4049075 3148891.8 4134818 5132199.2 5999567.4 5489751.2 5602243.1 6187109.7 3610542.6 3843248.9 7102891 5898601.5 2357242.2 6157950 4558799.8 4220720 2292415.1 4915747.9 3411259.7 5030833 4907878.2 4120896.4 7209363.1 5912906.6 3259664.4 2329638.6 6028458.7 5056603.7 5193093.1 4870937.6 3642470.7 5039659 6849816.2 1475538 5446081.4 5724748.6 5710671.7 3807411.1 3783965.8 5300734.7 1443707.4 5583578.7 3494259.3 6389878.9 3435587.1 3825892.2 6689219 7805202.9 4175540.7 6072797.6 5341123.1 6492646.9 4757942.1 4007064.7 3776270.1 5331616.5 3036509.2 4625296 6615511.2 3782594.1 6765431.3 1990195.6 5469457.3 2768856.1 5556281 4318903.6 5290963.2 5541955.6 4730558.9 5789725.7 4332655.7 5062030.4 2383350.6 2960040.5 5141025.2 4685017.8 4056980.7 3126830.8 3667987.4 4170126.4 4303040 4261151.9 5877490 5051098.9 5807473.4 2998608.1 6520851.4 4558383.2 4378725.9 4740227.6 5016547.7 3093923.5 7335483.7 3406239.4 6684428.1 4805240.3 3801662.1 5583711.2 3605097.4 5842235.2 4448466.6 3981100.8 4692781.5 5584454.1 3704488 3812741.2 4549315.6 3571552.1 2679761 7902961.6 6585908.5 5815597.6 3036367.3 5584339.1 4468295.3 2021209.5 5588349.6 5614803.4 4063995.9 4776533.4 3879966 3001346.5 5181972.7 7837822.5 5972783.3 7033290.4 4444628 4620818.2 4245986.4 2642222.7 3479086.9 2884423.2 9051042.1 3853649.6 4848667.1 3701981 3573765.4 3773238 3681362.3 3862235.1 3593287.2 5909135.8 5200161.7 4324808 8033311.5 5960969.2 4593643.4 4976282 4818263.1 3360781.8 3321981.7 4958876.8 5226846.5 4070342 5009441.9 3073248 6307201.5 4145769 5273870.8 2824056.1 5601934.4 4869000.6 8041272.9 3436460.7 6629199.9 3552625.5 3997567.6 4626117 3216685.2 2906383.8 5133207.4 6033321.2 7261481.3 3276210 6478090.9 3425023.8 4695104.7 4637880.9 5652146.3 5768419.8 5263786.8 5405078.2 6170831 4739963.8 4773112.5 4783887.4 5895418.5 3294353 4169906.7 5259042.5 5723858.6 4472418.3 3906561.4 5658314.7 10744829.4 4798146 3050522.6 7130321.1 5005901.9 5127906.7 4303123.8 4260794.2 5117671.4 4557957.9 4716635.3 3391133 2228052 3307109.2 5875405.5 2534397.6 3235316.5 2086610.4 2222044.2 5358933 5443869.5 4170491 3742375.3 4561663.6 2734110.1 5158495.8 4253361.3 5601207.1 4026957.4 4749944 3886556.9 167.1078_80.7 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 167.1078 80.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 167.9749_63.4 0 0 0 0 0 0 0 0 0 0 729278.2 216031.6 0 0 304977.2 0 0 0 0 0 0 1535611.5 78643.1 1422435.5 0 0 0 486470.2 0 0 0 0 0 485344.2 0 0 0 172967 135644.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271659.4 0 0 948673.4 0 0 1248322.9 0 0 874823.3 26460.9 566765 0 469285.2 0 0 0 0 61554.8 0 0 0 752899.2 0 0 0 0 0 0 0 0 0 1276923.4 0 1497779.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170959.1 0 0 0 0 0 0 352077.5 0 0 0 0 0 0 0 0 0 273005.5 0 0 1191865.7 0 0 0 0 846870.5 345961.6 0 0 0 0 0 0 111542.7 0 0 0 0 0 0 0 0 0 214606.7 0 0 0 0 0 0 0 0 0 1510865.5 1250791.6 0 0 0 0 0 98470.2 307203 0 0 0 0 0 267588.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241160.4 193403.7 0 0 1306435.3 0 318389.2 0 0 0 0 0 484813.3 0 1091114.5 0 0 0 0 0 0 0 0 342545.6 0 0 0 0 0 0 313099.1 0 0 0 0 0 0 0 0 0 0 0 0 0 167.9749_63.4 - - - - - 167.9749 63.4 4 167.9846_19.3 0 0 0 0 120419 68585.5 57346.5 137104.3 49379.5 0 50236.5 112963.1 107693.1 75054.9 57605.9 43771.5 90382.3 136154.3 89097.1 85599.4 102025.7 234749.2 32504.7 97489.5 663632.6 0 0 79570.4 182147.4 61506.9 143117.6 122648.9 0 77261.4 119180.3 34133.9 48976.9 42702.3 82102.6 91797.9 0 69470.2 41655.6 62248.1 170980 65931.3 42858 66380.5 33481.3 38857 76855.5 0 0 0 0 56134 75506.8 77176.2 77824.4 150306.3 154395.5 229543.4 110398.4 78244.9 163026.4 86513.4 49493.8 50746.4 153421.2 144173.2 158328.6 56725.7 0 59078.3 0 0 55368.4 149936.4 201400 76161.1 182480.8 110086.3 263485.5 0 49676 45517.5 83914.2 123406.8 120711.5 47307.7 20228.1 98333.4 1956.2 26783 0 104229.5 80877.9 0 0 0 0 0 0 90215.7 108994.9 49656.6 92629.6 102168.1 75373.9 192386.2 134981.3 71041.4 162795.6 129988.3 134914.2 116334 403092.7 120382.7 16739.2 37043.8 74937.6 203213.1 107822.2 0 45021.9 36449 0 101394.9 71379.7 140879.4 22274.2 81195.4 82186 25745.9 8371.5 66663.2 52968.3 0 44761 21388.3 147595.6 143228.4 105461.4 31898.2 136611.7 164724.5 0 0 0 63996.4 0 0 93655.7 47227.3 555924.9 0 0 0 87612.1 45198.7 57541.3 71839.7 56164.7 39725.5 45498.9 0 49412.7 45423 41938.2 366683.6 0 365037.3 49092.5 0 0 78110.2 81820.8 67751.4 105428.1 89875.1 41813.5 0 0 62588.1 74871.6 56254.1 114404.1 51369.3 109715.5 0 56975.2 64260.8 117190.9 78997 82188.4 74408.4 0 0 0 0 0 0 87545.5 74017.7 60447.9 78087.7 76820.1 73889.4 0 275795.7 65465.4 58239.3 94563.8 61860.8 81821.6 66406.4 103206.1 104505.2 122138.3 55652 90110.4 77103.4 0 0 79258.2 82064.7 69701.1 76759.4 0 72495.4 117829.7 71942.5 55482.1 0 0 53109.7 67086.4 76298.6 677620.5 0 0 0 0 0 0 0 56399.5 167.9846_19.3 C07931 Chlorzoxazone M-H Unique InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N 167.9846 19.3 3 167.9914_166.9 1085965.7 708008.9 484509.9 702854.5 871922 929807.3 959983.7 709132.1 935193.6 898602.7 710859.2 667791.6 1042622 883155.4 988237.7 956087.6 1057590.4 904374 866521 977058.6 968762.2 1005084.8 988215.8 864952.9 796718.9 612519.9 634322.1 547544.6 891480.9 660217.4 910333.9 903373.2 653206.2 924698.4 744820.2 762598.7 805530.4 914634 387179.4 378438.4 367741.7 219390.7 235605.4 224303 311558.4 289196.5 312089.7 357848.4 215292.7 205385.5 217195.8 465617.6 222885.5 123762.4 917179.3 995175.4 228356.3 847007.7 864663.3 696948.9 541737.9 679360 742764.8 414736.2 598046.6 581215.9 800705.3 799470.6 762387.4 668120.4 326164.7 807252.1 818103.8 811924.5 338823.4 408829.2 869780.4 829301.8 896115.1 608337.7 576820.5 678439.3 922183.4 767203.2 496399.3 723610.1 316360.6 725684.2 721538 683389.3 563130.6 430478.9 823813.9 172419.7 769586.6 726457.5 536828.3 16353.8 470398.7 361698.6 468014.6 578466.4 418279.7 853705 959794.5 708512.8 856951.8 242636.2 478126.6 681231.6 565805.2 626052.8 776414.4 733368.7 721707.1 885877.4 734984.8 524280.8 817372 613674.8 383674 377151.4 697107 214420.6 432942.4 953637.8 794700.6 466444.8 820888.7 710625.9 839921 382909 742820 689815.1 403764.7 0 586148.8 536094.4 458590.1 899946.1 721410.9 765098.4 705024.8 614088.5 701090.5 676801.1 329234.1 364605.4 469522.1 569927.8 283674.1 299523.5 720802.3 469674.7 1013454.5 132932.7 726422 743428.4 893669.6 765561.9 807386.1 685151.9 618905.9 710454.4 657351.8 1105908.6 872193.4 805027.1 425090.8 516021.5 788268.2 881561 606215.4 314883.5 406140.2 463027.1 494356.7 777136 724000.8 581509.6 735243.4 0 309384.3 589956 619494.1 680247.9 783596.1 761072.7 342701.4 470544.5 815394.4 926126.1 454105.4 770694.7 742533.6 584553.3 204717 612372 152932.1 424529.9 321413.1 562562.6 489428.2 586648.5 390000.8 533240.6 470653.1 897343.7 1096244.2 396497 615060.3 1123211.2 582865.9 754227 650291 1024425 797782.9 860284.8 845299.5 741078 554494.6 502451.2 184547.4 347715.2 320097.5 630842 504006.3 783009.9 920746.9 435071.8 744789.5 605956.9 743936.6 727036.9 1027758.7 314119.3 818212.3 728256.4 461976.5 595030.2 743001.8 567796.6 664814.6 428740 341850.1 159806.5 776952 167.9914_166.9 - - - - - 167.9914 166.9 4 167.9972_132.4 505849.4 205316.2 0 274777.1 324489.4 317478.4 265769 258628.8 330027.6 283280.9 381095.8 220509.9 377426.3 482964.6 186138.8 355779 243610.4 274280.4 238487.4 263547.1 243928.8 284718.9 367584.7 403015 291061.6 169367.2 286353.5 382613.8 70921.3 152133.8 391719 223340.1 299416.6 165529.8 240458.4 310375.9 203509.7 511639.4 284623.2 317427.2 0 285267.3 0 213537.4 263990.5 288153.8 335051.9 0 0 218986.5 215221.3 280770.3 179983.9 0 399589.2 321704.9 165844.9 194565 414354.6 371453.4 204843.9 345517.8 236271.6 428896.3 353980.9 118138.2 246520.9 257091.1 303519.6 281652 433187.7 283444.7 547528.3 333442.1 0 0 0 210308.4 217283.1 154969.5 0 228735.6 270441.6 190420.4 298018.4 396498.3 278813.9 349401.3 247478.6 296934.9 314666.8 343182.7 211768.1 0 145783.3 258111.3 271191.3 0 274951.1 0 190854 185608.3 259750.8 337901.7 240203.2 280266.5 173742.5 268309.8 186385.5 331476.5 334024.7 423630.2 404621.8 365631.9 317648.6 351003.7 263458.4 416500.5 345069.6 229278.6 173407.2 430019.3 118303.2 0 196029.2 261510.2 316131.9 384562 399603.5 330021.9 0 0 403949.3 398011.4 395108.9 351271.2 412788.1 284586.2 224485.7 273889.4 170524.5 276189.8 305228 230163.8 235804.7 246407.8 138766.4 151573.6 248174.1 101029.7 190318.3 441152 219473.1 451641.6 305187.8 0 481472.4 351644.8 212118.2 340532.7 167164.3 145311.1 311306.2 269278.5 317605.7 256343.4 265841.4 258136.5 362587.7 381666.6 367703.5 201070.6 130779.8 0 0 262531.6 323128 303563.5 276513.2 279508.1 307585.8 0 389183.2 0 252184.4 250796.3 343890.4 233553.2 253287.4 328409 421575.2 266607 272528.5 352138.2 350898.1 365112.9 0 127000.8 149804.6 109485.9 0 246637.2 362748.7 415284.6 151012.9 216685 316136.5 340505.7 275931.6 167925.8 218737 376264 257696.5 218825.4 318539.1 259063.6 313517.8 358848.7 264520 187294.9 344496.7 306685.5 196347.3 240021.8 430851.8 227208.3 325949.5 338859.2 230118.2 332646.9 339485.9 247981.5 522487 372934 66246.9 451581.8 216595.3 237137.9 244271 335632.4 338037.6 395010.2 321670.9 202744.6 310337.6 185740.9 341185.4 167.9972_132.4 C00506 L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid M-H Multiple InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N 167.9972 132.4 3 167.9972_18.8 46220.8 43147.9 0 27346.9 714653.1 19553.3 41158.5 70822.7 51038.9 48805.2 29703 287370.8 54859.5 19027.1 55152.6 66747 24140.8 67904.4 39831.9 42940.9 520628.7 66097.8 46216.3 79751.8 406088.4 101469.3 10587.6 59992 33975.6 92241.5 26731.8 44211.7 172774.6 40512.8 30318.3 51415.9 15859.8 94926.1 50325.2 28120.2 0 79144.1 0 64397 3993.5 34001.3 33064.3 0 0 0 0 23259.2 0 0 31165.9 47280.5 29792.7 25576 53946.8 67016 240726.2 52345.2 36641.6 43428.5 79433.8 75904.8 70255.1 33326.4 427492.7 201238.5 50762.1 52164.6 67653.8 79814.9 0 0 0 98242.6 64076.4 75144.7 0 71599.4 109504.4 874661 83765.9 72047.8 88176.6 72935.1 43118.7 20459.7 61889.6 42041.9 31169.6 0 69882.2 74108.3 47362.4 0 43802.4 0 4566.5 0 17909.9 91901.9 76499.8 69438.2 66478.3 82767.1 72437.6 92579.6 91251.2 120559.8 78019.8 126632.1 18161.2 169004 21318.3 26742.4 114372.7 507199.7 0 16903.1 68961.9 0 111113.4 53470.9 40113.9 73001.3 55964.5 2196.4 0 0 83037.7 41241.7 24286.2 12452.5 768964.2 52677.7 169160.7 85738.4 55974.2 277249.5 16521.6 34299.7 74384.5 80563 28940.8 105683.4 0 11224.3 4221.8 35852.5 57574.5 84076.2 29902.9 0 0 85609.2 40025.2 182836.7 60320.3 40824.4 7171.4 4556.8 24169.8 42842.1 89838.2 45201.5 18858.4 52127.3 789963.4 47815.3 31642.3 0 0 53289.9 43554.6 50780.8 28511.1 167321.3 32775.5 0 28571.7 0 42927.3 67266.9 22623.4 454730.9 141752.2 121687 95510.2 60605 118308.4 70491.8 102707.7 162448 0 72915.2 0 0 0 0 0 46770.2 295650.4 41125 82770 47126.5 211949.5 0 82620 134132.9 0 178474 176250.5 133810.8 146882 130482.3 241827.2 115859.2 0 161418 0 0 86256.6 131910.2 0 65249.1 243297.1 70692.6 225183.1 68005 204565.3 94764.5 209742.1 65251.6 42101.3 134414.9 207051.2 0 84424.4 120369.5 146772.6 16492.5 0 0 0 167.9972_18.8 C00506 L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid M-H Multiple InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N 167.9972 18.8 3 168.0185_20.2 4795989.7 5723199.1 4182352.8 6226724.1 10080037.3 7844906.4 7087605 9544024.7 6360779.3 10994869.8 4976902.4 10126520.9 8773385.4 9397958.8 8878629.2 6609569.7 8847195.6 9954511.6 8357599.7 8932955.8 9791821.2 9972815.6 6028475.8 8425966.7 7738053.5 4407163.4 5024497.6 7559651.4 10912760.3 6489351.3 9027966.4 11219959.8 6576478.3 8504756.1 10419798.9 5894109.1 8280726.4 3752264.9 7567220.6 8827700.1 2971487.3 9486067.1 6389696.1 6486690.1 9773872.6 8157805.6 5885215.5 7731555.6 4030106.8 4595290.1 7474399 6019094.7 3993197.3 3800218.8 8477887.9 9124529.3 8554039.7 7006238.5 8469117.1 9881611.5 9821584.2 11225723.6 9939740.1 9182506.2 10546894.9 8606445.6 6201897.3 5467398.7 9812190.2 10657329.5 10209874.1 7798131.6 9080894.8 7953570.4 4470424.2 4608363 6354060.6 9610663.2 9340195.2 7654946.6 9331402.4 9580239 10388948.5 2395079.6 6660160.8 7524042.3 7798019.8 8344760.3 8695436.4 6989333.1 5789635.7 7692418.2 6910933.5 6238435 4434317.9 9245570.1 7917357.2 5461452.8 5476156.9 4927256.8 6876505.1 4007755.9 5070428.6 7173152.9 7840666.1 6835408.5 7999574.8 8289698.5 4752171.5 10334479.6 9827538.8 8890417.7 11887816.6 10785764.4 8785781.7 9542622.1 8559784.1 9535167 6312769.2 6405626.6 7650009.3 10157864.4 8853705.3 5449247.8 6578218.2 6824812.5 9487351.6 8128602.2 8256490.5 10588900.1 5765805.3 8285175 7981626.7 7285881.5 6043656.2 7929522.4 7390738.4 372094.8 5617425.2 6076781.1 9227883.6 8912110.4 7061099.5 5113583.6 10660210.2 10474712.8 7138515.3 8666735.4 7023989.9 5853493.3 6529992 3399619.9 9822461.3 7352340.6 6687419.8 3093740.6 2711108.1 9800973.3 8831151.9 6141471 8358365.7 10013855.4 7808869.8 4713065.1 8326783 11734479.5 4615442.9 6097954.3 5036737.3 3898233.9 7030477.8 8222354.9 7916191.6 6300916.1 3672640.6 8688965 9708865.3 7746247.7 9625882.8 10699245.9 7156638.6 9279139.6 6570596 8729974.4 8147762.3 7651489.4 8116879 7494476 10597485.4 7680104.1 9215083.3 8778784 11356163.2 8716241.9 8745088.5 8926470.7 7306272 8324907.6 7413675.4 5849173.3 4418481.1 5780010.8 9553139 8378927.2 5758450.5 9333235.6 8001642 6082250.1 10310234 5147288.8 7897838.9 7354879.8 9823850.9 7851196.3 7909921.8 8327806.1 8908916.7 12394192 8102644.3 6330641.1 10653125.8 9513477.5 6483984.1 5630611.1 9273557.1 10628340 8526425.3 8536813.5 7651932.9 9874811.8 11885002.6 8920567 7661005 7365723.7 0 5902310.9 8256325.3 10429117.6 3133276.7 6500162.5 5793284.6 5679309.9 7406096 5100550.3 3210672.9 6188413.5 6117701.9 168.0185_20.2 C00366 Urate;Uric acid M_[-0] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 168.0185 20.2 2 168.0244_22 18134488.9 20318352.1 16423146.1 17819089.7 35902042.3 22354420.1 21320189.7 28569881.6 19942657 40851298.1 19622309.6 29982131.3 32458995.7 26849237.4 23554598.2 20306228.4 27555864.2 37245262.7 28324694 28232416.8 33302693.6 36045199.9 19751722.2 25898869.7 20476060.4 16539912.6 16847100.8 25972205.4 47042890.5 23118590.9 28934103.9 34626625.9 19593246.5 25994369 22151091.2 19071865.1 21735351.8 17943366 27107278.3 32005007.3 14294126.8 27896383.3 20669321.7 21986649.5 37861906.8 25505566.5 21724922.7 24166711.4 16794433.2 14653559.7 23909149.5 23529772.1 16630562.8 13571137.8 29066344.4 27025702 23577166.5 24441831.6 25810400.3 34182036.1 33391913.5 39923675.7 28299635 30805020.5 33462137.4 26235029.6 22032900 23301511.9 35356092.9 35470436.1 33241109.5 23836844.2 27879279.9 22198648.1 14526026.4 15509866.9 21504609.7 33424322 36175525.5 22200328.3 34178708.8 25356515.8 41449383.1 15166915.1 21352751 17502456.1 25697967.5 30202679.8 29426899.9 22872287.1 18180411 28760473.6 15778855.8 16101707.4 14970130.1 31943918.5 25237834.4 14999118.7 16226880.1 19601827 24713197.1 17044555.2 16375584.9 25169413.7 27216325.5 22905592.6 26319323.5 26834363.4 20030853.5 39558339.8 36854005.4 23398884.8 34888386 36143617.3 31008162.5 32634786.3 25086340.3 33619608.6 22097097.9 21673838.1 24320154 35771191.1 32685220.6 17302830.1 18543659.6 21414215.8 24806043.9 29170673.7 26149187.3 30627651.8 18983622.4 23945043.1 25430062.2 22802780.6 19101005.9 25913304.2 23273779.9 4939947.1 21545482.9 20919096.5 30104462.6 30381748.5 27602130.6 22283177.9 33684880.5 33529256 23853307.8 25856271.8 29250902.4 20766656.4 17228732.6 11426129.9 36943083.4 20955158.9 15074195.5 14505251.2 14216747.3 36782180.9 32146830 20056231.8 25794990.6 31387825.5 26389802 21462715 25939170.8 31792811.6 17397096.5 20362283.5 19724673 17142763.8 21510356.1 22679839.7 23748858.7 20865863.3 12962524.5 22983588.7 31419110.5 28027752.3 35589583 37258423.1 22600669.9 35880962.7 20306180.4 25462609.4 29282617 29062393.4 26026692 23666887.7 37456710 20630184.8 26705678.6 27132360.8 42697195.4 32528402.4 30373886.5 32779047.6 19648750.5 14831583.3 24342002.2 21824985.2 16752422.4 17012802.9 33017091.6 27531367.3 20030136.8 31075647.8 27470085.4 24054617.1 30274064.2 19297118.8 22379498.5 21331400.8 34310006.8 22889807.3 25809915 24296057.7 30419580.6 47515795.1 26832553.4 20514090.1 34244307.8 29512681.7 18220413.7 17009270.5 32587592.3 33346212.9 28717206.9 25933442 24246395.7 32529252.7 49481152.4 30475823.9 25487807.4 22102902.1 10662254.7 19722077 26101754.8 28738599.7 19124101.4 21191283.3 20062176.5 19916914.9 28040134.5 15701440.6 16227804.4 20814087.9 18110786.6 168.0244_22 C00366 Urate;Uric acid M_[-0] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 168.0244 22 2 168.0279_64.3 615198.7 153215.9 520862.6 0 1490335.8 970632.2 0 523872.2 515278.2 0 2406410.2 542430 0 445483.6 95809.2 321506.8 1475789.6 1619979 1786203.6 621602.6 75018.6 0 122169.3 4181784.8 458511.6 0 88657.2 331833.5 4790080.9 1373504.8 73356.6 1392235.3 1309211.9 1541763.2 0 1461553.3 1667686 282596.6 0 804142.2 0 2358727 0 715307.1 0 622045.4 1051841.2 0 0 0 265279.2 2089963.1 9554412.4 131767.9 692642.9 378581.2 0 0 476751.7 1176074.9 91484.1 5389755.6 476796.9 758191.9 748717.9 411079.1 556921.9 475828 723643 605230.2 2362729.4 53767.2 0 0 90691 125587.1 0 0 561496.5 511211 264626.2 298048.3 482576.3 451980.3 815353.2 176246 349512.8 1166821.6 252627.9 428123.8 447886.4 315331.6 299676.5 0 783438.5 244766.1 417653.1 59715.4 79597.1 210555.7 364233.8 321713.8 322561.7 4416256.9 179014.1 480181.2 713298.7 0 321317.8 554192.4 0 492759.2 319221 0 893789.2 0 280554.9 1169754.4 9905417.1 0 0 1212446.1 565484.5 323167.6 0 480364.5 0 343375.2 792403 724530.4 231102.6 500363.7 98425.6 506130.2 0 626258.5 371007.9 0 366590.7 458939.2 0 0 282401.2 0 226145 552316.5 234914.8 371014.2 344903.6 59439.8 1283065.8 0 0 707550.2 0 0 0 0 0 0 0 0 418267.4 0 738529.5 0 0 0 821074.5 1740007.9 0 0 33367.9 123591.5 0 317166.4 8264622 89308.4 0 0 145943 0 0 0 308926 0 674880.4 0 273569.4 0 0 221726.5 0 321981.3 508579.7 1278914.3 0 0 58808.8 307499.1 9531028.9 304834 0 467383.3 4014689.7 0 0 580442.1 0 364999.5 529058.1 0 0 0 435823.9 397474.4 0 346456.4 0 685092 639369.8 351697.4 277364.6 374194.7 0 0 516754 440602.7 0 0 403389 402884 533951.3 0 0 612508.9 0 361943 458303.8 0 0 0 0 301293.5 302974.6 401016.3 553695.1 168.0279_64.3 - - - - - 168.0279 64.3 4 168.0303_132.9 386118.8 325747.1 178252.7 171225.3 203720.3 152288.5 191228.6 231565.1 219587 105127 119536.1 179884.7 169943.1 232101.5 277620 286359.9 258623 428526.3 272889.4 218822.7 278084.3 188864.5 210153.4 354395.6 211137.9 235162.7 358371.3 301287.8 309096 176085.5 169963.4 216808.2 256755 180982 270156.2 330481.5 324736.2 200064.1 318872.5 442728.8 301671.7 224850.1 466651.6 329363.5 442580.8 318772.3 182935.4 343541.4 389830 315642.3 356261.5 214539.9 327687.2 267236.6 385901.6 154433.5 197843.3 407455.2 208114.8 229797.8 223752.5 411983 291611.4 305483.4 342344.4 203792.1 243552.2 164067.6 245956 179372.1 163062.3 384956.6 468870.7 364452.1 505113.7 286838.6 264555.6 154091.4 362990.2 294351.2 191352.6 325636.4 335889.5 256585.7 256975.6 265969.1 142228.9 210845.6 283975.4 134558.5 240134.5 242622.9 264686.8 197035.8 265972.3 164482.9 236999.8 394822 308916.6 226757 407602.3 221391.2 274121.5 343863.8 290508.2 327002.3 222527.6 180434.7 244948 281598.3 222762 210360 312665.6 304400.4 235678.5 304032.8 227059.4 238867 383782.3 221978.1 205727.4 297811.5 302108.6 344360.8 217633.1 367976.4 227457 149773 186232.6 200722.6 393537.4 290618.2 238817.3 373079.3 412262.5 505745.2 443562.5 192273 158965.6 163349.7 268770.5 216436 185626 291214.9 154885.3 147569.3 222156.1 295438.3 234344.4 280324.2 197405.5 377239.8 249256.9 178133.7 206269.6 271100.8 186961.9 134560.3 259740.8 299697.6 312455.2 235369.1 300751 386313.4 228183.6 240864.2 116728.3 163319.6 290493.7 310157.6 198313.5 357613 346329.5 361332.5 178274 299214.3 96711.7 269665.8 416242.8 206782.3 468286.2 356382.2 192471 246351.4 267960.6 319818.8 271460.2 214560.3 338243.6 289012.1 295571.8 135383.8 459429.8 332961.2 160492.2 259269.1 180544.3 240213.6 358617.8 290195 279849.7 285599.4 346894.3 231655.3 156688.6 229516.7 164475.1 130736.4 323266.8 186840 151000 146715.8 110414.8 259006.5 340118.5 226885.9 376289.7 163084.6 173079.3 231718.1 222683.1 295263.6 274539.8 220981.8 289524.7 243596.5 425547 270176.9 413843.7 235453.9 289050.6 209177.5 553410.9 342629.3 257955.7 391522.3 242945.6 229214.6 295158.4 273851.6 201360.5 327861.1 382439.9 393558.8 303552.2 192325 280806.8 168.0303_132.9 C03340;C11465;C12477;C17385;C17386;C18315 L-23-Dihydrodipicolinate;Dihydrodipicolinic acid;Dihydrodipicolinate;23-Dihydrodipicolinate;(S)-23-Dihydropyridine-26-dicarboxylate;35-Dihydroxyanthranilate;35-Dihydroxyanthranilic acid;3-Methylpyrrole-24-dicarboxylic acid;2-Methoxy-5-nitrophenol;5-Nitroguaiacol;2-Methoxy-4-nitrophenol;4-Nitroguaiacol;4-Methyl-5-nitrocatechol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 168.0303 132.9 3;3;3;3;3;3 168.0642_19.4 0 116532 0 400451.4 111829.3 139667.5 0 93405.9 69995.7 139442.3 53398.6 184434.2 86506.2 79275.9 60299.9 47229 76983.7 104682.8 74009.7 0 92965 93089 42860.1 65726.6 66005.2 0 50612.8 0 128905.6 188812.6 73304.9 85352.9 0 71038.7 96372.1 0 67866.9 124467.8 73098.3 95624.9 0 74307.5 0 62912.5 153039.4 0 155845.7 0 0 68114 139312.6 0 0 0 0 63637.5 64709.5 93005 75731.1 288775.9 105430.5 128491 74253.5 73273 104778.2 105655.7 251277.5 51858.6 151798.7 255531.2 96699.6 63754.6 66436.6 63416.2 0 0 0 88130.2 130820 124533 103999 91566.2 117891.3 30675.9 51688.2 125981.4 232858.9 78802.6 81744.3 52002 48749 75681.9 44687.3 0 0 98136 73652 0 0 0 0 0 0 77419.4 84983.7 97248.2 151917 83800 55681.8 188301.9 145209.2 87659.8 135819.1 125211.9 99600 109202.1 143670.2 99566.8 52017.5 63148.2 0 133122.2 101374 0 0 74794.9 0 96289.1 92221.2 371708.3 0 0 89278 62578.5 35340.9 58430.6 51891.4 0 57788.5 44538.1 110345.4 116592.8 86258.6 55293.3 128505 129460.7 0 0 0 31928.3 0 0 150032.6 41071.7 32427.1 0 0 129122.6 124570.5 77373.9 79723.2 114505.7 60982.6 166482 85474.5 256919.1 86303.5 52917.1 0 0 64530.3 0 42659.9 0 0 173537.2 126642.5 80366.1 121674.2 120147.2 57210.6 184757.5 0 0 119872.4 0 75429.4 42422 162272.6 0 0 0 0 127787.9 92928.7 74540.5 0 0 0 0 0 0 110205.3 83743.6 57089.9 117461.2 84568.9 92970.4 0 0 57009.3 65157.3 106224.5 61454.5 75971.4 65905.4 97872.9 118982.2 76030.8 60577 90346.1 113733 0 0 103846.1 89315.1 68680.8 81924.6 88781 126191.8 123271.2 80315.1 59954.6 0 0 64163.7 0 87390 266718.1 0 0 344976.8 236295 0 0 0 46022.6 168.0642_19.4 C10144;C20310 Fagomine;N-Hydroxy-L-isoleucine M+Na-2H;M+Na-2H Multiple InChIKey=YZNNBIPIQWYLDM-UHFFFAOYNA-N;NA 168.0642 19.4 4;4 168.0779_44.5 260028.1 119372.1 0 0 1382437.6 3623262.8 74637.8 0 449084.2 2243639.5 3185539.9 2328839.1 1837294.8 5796133.9 315746 0 11907.7 1599719.7 577256.7 0 18536.5 6302490.2 166654.9 647911.1 59887.8 1435564 43219.6 38279.9 6814221.9 2886262.3 0 1023543.8 2430424.9 50248.7 2106189.4 2454043.1 552203.1 0 2625221.1 2017075.9 0 2550322.8 2426982.7 0 965989.8 3583888.5 0 1471290.6 960180.2 13715.3 23080.5 117203 564123.3 1347970.9 703017.3 3051384.5 366564.5 461720.5 2563655.6 0 1768353.5 5480571 1859811.1 578870 708901.1 701574.8 449652.3 881741.2 4743506.1 1134386.2 6276352.2 0 3481233.4 0 940940.1 482893.6 0 3673904.2 0 191498.1 1489857.8 492294.1 59193.9 0 296811.8 710551.8 335722 206250.2 0 190220.9 1014472 1702.6 566084.5 0 0 0 890361.5 84440.9 1973865.4 1335160.9 510628.7 294332.7 0 789574.4 2053286.4 961919.9 751509.4 5306284.1 0 1170912.7 0 514310.5 0 0 4713979.9 747505.8 2351329.8 0 1030519.4 1614593 0 397007.8 411223.8 0 0 0 0 0 0 818075.5 0 0 656771.7 651120.3 363979.2 0 513337.9 806900.9 2323981.2 1292445.7 717451.6 568856.4 4069182.9 1145162.4 773949.2 0 0 0 427425 38250.4 0 0 1318764.1 423576.6 145233.1 1868319.5 0 0 3152685.3 1224940.8 0 0 482506 0 882174.7 3660182.3 128460.3 883891.5 0 0 0 24603.9 962499 0 0 0 0 0 3095656.6 218727.6 0 4229556 0 0 174637.5 0 0 3072110.5 1034245.8 415839.7 0 0 4105243.1 0 1091660.1 830164.7 0 0 184099.2 76822.1 0 0 0 734513.7 1900428.4 0 0 613265.6 196369.1 932963.1 736022.5 671295.4 3400063.6 0 894856.4 0 2012994.3 1720297.4 2210412.1 825139.7 0 0 146142 0 731219 0 534808.2 610562.3 457575.1 1139449.5 1455595.5 386054.7 1380201.5 889212.2 140970.5 0 993591.7 0 8978994.9 1583724.6 567534.4 0 0 0 2683933 0 2182585 168.0779_44.5 C01152;C03298 N(pi)-Methyl-L-histidine;N-pros-Methyl-L-histidine;3-Methylhistidine;1-Methylhistidine;Nalpha-Methylhistidine;N-Methyl-L-histidine M-H;M-H Multiple InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N;NA 168.0779 44.5 3;3 168.1111_73.7 183906.1 421276 0 188750 199318.7 563068.2 310327.7 432304.2 451121.2 585286.1 680912.1 291707 483951.5 30777.1 159550.7 326324 282485.4 268075.3 659117.8 283559.6 705073.3 468833.3 252062.4 389731.4 380091.2 480180.7 324685.2 619502.4 414524 514583.9 375428 337336.2 665825 556331.7 449620.7 444863.3 406872.6 305621.4 86453.7 350365.6 279341 369721.4 372603.3 294099.9 666276.3 571455 294978.6 0 301471.7 488418.8 635940.9 451533.2 682059.5 295813.1 506513 83045.8 518231.4 508686.2 483684.8 483095.9 302443.9 452445 116346.7 517066 254594.2 573512 210399.1 308245 604683.7 606839.4 327773 440356.4 497128.6 774453.2 351268.6 203418.1 429448.4 511230.3 189139.7 431621.9 535313.7 446953.7 591853.5 86790.9 415216 158535.6 495763.6 395669.9 472850.9 471435.4 348309.8 491797.3 345030.6 599335.3 131063.1 215624.5 369432.3 159592.5 300331.4 551794.5 394012.1 422574.6 383194.3 254475.5 456732.4 397296.7 566358.1 94670.6 493826.1 398527.8 269669.8 560525.4 336961.2 236880.4 699206.9 178668.5 640006.9 335646.4 277615.3 519139 237060.8 621151.2 287044.7 385843.9 368089.8 419900.4 480618.2 176448.8 389073.6 248141.3 180436.3 643965.5 627583.2 503344.3 208286.4 450499.5 320978.5 0 577533.3 485331.3 294754.2 303720.8 456330.1 71892.3 388917.3 752058.9 557800.4 634303.5 565133.5 595327.2 297010.2 247290.5 294686.8 252866.6 1176528.4 292594.1 387264 251266.4 256360 293893.8 306402.8 281194.6 300341.4 457205.9 379437.9 526267.2 687273.5 450262 424019.2 405010.6 439992.6 326082.6 244288.9 339562.8 228060.5 411849.9 382816.2 230896.1 571590.7 282515.2 505451.4 218582.2 505736.6 526251.4 655658.5 355630.8 571631.5 371769.4 396217.2 385704.7 280012.4 215289.5 419919.6 451411.5 640200.1 314263.3 289749.7 459682.9 352869.8 575275.9 236900.3 344008.2 448064.8 513020.1 608306.5 384139.1 378466.5 408208.1 495800.2 282409.9 318267.8 533174.5 532135.9 324366.7 298828.8 435250.9 1021277.3 451603.1 243290.9 642813.3 477846.4 385042 245117.9 232458.2 414858.9 421944.1 530640.7 300958.6 166923.5 266318.7 566683.2 180410.1 260011.1 162229.8 0 479778.7 603441.5 357337.9 312269.4 380141.5 220673.4 407188.4 458122.3 216486.4 227556.2 625689.4 295483.9 168.1111_73.7 C00848;C02108;C03448;C06069;C08489;C08498;C08546;C09785;C09786;C09804;C09836;C09842;C09854;C11402;C11403;C11414;C11418;C11651;C11937;C11943;C11944;C16461;C18019;C19083;C19731;C20221;C20222;C20223;C20322;C20323 6-Oxocineole;(1R4S)-133-Trimethyl-2-oxabicyclo222octan-6-one;2-Oxo-18-cineole;12-Campholide;()-exo-5-Hydroxycamphor;5-exo-Hydroxycamphor;Iridodial;cis-trans-Iridodial;(Z)-35-Hexadienyl butyrate;Lilac aldehyde;Tiglyl tiglate;(E)-2-Methylcrotonic acid (E)-2-methyl-2-butenyl ester;()-Iridodial;Iridomyrmecin;cis-trans-Nepetalactol;cis-trans-Iridodial lactol;Ascaridole;Chrysanthemic acid;Diosphenol;(4R7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(3S6R)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;(4S7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;4-Isopropenyl-7-methyloxepan-2-one;(3S6S)-6-Isopropenyl-3-methyl-2-oxo-oxepanone;8-Epiiridodial;(1S4R)-1-Hydroxy-2-oxolimonene;(1S4R)-1-Hydroxymenth-8-en-2-one;trans-2-Methyl-5-isopropylhexa-25-dienoic acid;cis-2-Methyl-5-isopropylhexa-25-dienoic acid;Geranic acid;37-Dimethylocta-26-dienoate;Geranate;1-Hydroxy-p-menth-8-en-2-one;2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone;1-Hydroxymenth-8-en-2-one;(1R4S)-1-Hydroxy-2-oxolimonene;(3S)-3-Hydroxycyclocitral;(6E)-8-Oxolinalool;trans-8-Oxolinalool;(6E)-8-Hydroxygeranial;(6E)-8-Oxogeraniol;()-6-exo-Hydroxycamphor;()-6-endo-Hydroxycamphor M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=AXRMSBLBSHJLGO-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=MGYMHQJELJYRQS-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=ZHYZQXUYZJNEHD-VQHVLOKHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 168.1111 73.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 168.2208_222.4 0 0 0 2287316.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1774778.9 0 0 0 0 0 0 0 218197.1 0 0 0 298646.7 2599805.7 0 354032.1 1599520.6 1178877.3 0 1644178.4 0 1074498.5 0 960895.4 1074676.4 1312131.6 0 1204675.6 623581.9 0 781802.8 0 1305294.2 1015509 3832021.7 1620898.6 4055704.3 477170.4 349739.3 425097.5 3087032.8 0 487980 937992.4 0 892842 0 1625525.1 0 1747833.8 617961.5 1475547.3 2401427.2 0 0 466615.7 486859 416126.3 465431.6 1387853.2 4267003.4 2603098.4 1731845.6 467584.8 0 834901.4 1366924.7 969031 918009.9 1513545.8 2240758.2 2428221.1 918593.8 594109.3 850345.7 546831.8 1225096.2 645073.4 757005.2 512082.8 1775350.9 551596 396323 0 2187820.9 538263.3 4429932.9 950142.4 0 1277654.2 1775285.4 2409617.6 0 589730.6 676929.5 788053.7 501877.6 3001208 794580.9 0 954677.4 0 1088932 804744.1 839942.9 957418 0 1274553.6 541199.8 777351.8 0 1094567.6 1744729.6 1276131.8 1117272.5 524010.4 1337606.8 744408.8 800698.6 593743.5 796357.4 757716.9 1043718.1 850341.6 4476446.2 821202.8 620204.4 1439848.5 641478.5 1733157.4 795873 993689 779261.1 0 415867.3 856410.5 3148393.4 0 2472913.9 1014159 0 900546.3 0 3865698.9 1397514.2 0 803551.3 0 2426055.6 736330.9 934881.9 0 802558.5 1928811.8 507097.1 0 0 0 168.2208_222.4 - - - - - 168.2208 222.4 4 168.832_19.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733023.3 0 0 0 1014723 0 0 0 0 0 888011.5 0 0 0 0 0 0 0 0 0 0 0 894390.1 0 0 0 0 156188.7 0 0 0 0 0 0 0 0 657883.9 0 0 0 0 614118.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390772.4 0 0 0 0 0 0 0 0 0 1126705.6 0 0 0 0 0 0 0 0 0 0 0 0 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1114213.8 664478.4 2480101.7 1948274.1 2311940.5 3757113.8 62251.4 14038636.3 17231507 13968539.7 14890094.6 168.8361_31 - - - - - 168.8361 31 4 168.8576_29.6 8553319 23557460.5 22587971 22055064.8 10112865.9 9645065.4 14000805.2 10311239.4 12833540.6 12811840.8 13926555.9 10137825.6 10265281 12095212.7 12447124 12625181.7 11797547.4 11749323.9 12357078.1 12501319.4 13127865.2 10900252.4 13592733.2 12082996.4 13025847.6 19730170 20107696 23429745.8 10027968.4 13549520.9 12032029 13825644.5 16068566.8 11559012.8 12663581.2 12321789.7 14046950.6 12752588.5 13105504.5 12787291.6 9818850.6 12912984.5 15157645 10946651.9 8895965.9 10771840.9 9855244.7 11431352.3 27775996.5 24606711.1 21593234.2 19744361.3 11943648 12537529.9 11400997 13581883 12946175.1 14941784.1 7555262.1 12342421.8 11185476.8 12265693.1 17033100.3 12003913.8 9223295.6 10719974.1 12457772.4 13397375.9 10433635.1 10759254 13012003.1 21044766.9 14745488.6 10425871.8 14772074.8 14633340.2 10283172.6 12052665.7 14472356 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20045761 25844808.4 12232696.1 10843980.6 10695910.1 11625007 12153765.5 13733124.2 12119606.6 10747044.9 11613192.9 11971037.6 12397250.3 12359035.7 13504851.2 10213218.2 11959139.5 11601895 9988967.4 10828421.1 11403380.6 11412863.9 11664550.5 25823812.6 26293970.5 18198829.7 20346314 19502618.7 16621368.8 11664521.3 10257159.4 10842652.9 10983863.5 12692363.8 9434162.7 10788620.9 11691689.6 12625059.3 11851075.4 16745469.3 10413947.3 11245965.8 9736410.6 10495294.1 9765930 13421592.4 12273917.4 13081393.6 13408736.1 16835844.2 15820395.4 11922683.2 12490523.8 13859279.1 10488447 12171881.5 12562116.5 10757560.3 26575484.1 12089096.7 12361264 0 12125225.2 12625846.8 10331777 13826543.4 12938641.5 13262856.9 12463292.1 11418786.6 26056577.5 27084813.4 26505894.9 12916095 168.8576_29.6 - - - - - 168.8576 29.6 4 168.9286_65.2 553446 0 0 0 300737.2 325859.3 139785.7 208052.4 212667.1 434674 226373.7 496731.2 231388.1 519597.1 833822.8 434247.7 341647.3 611444.6 155230.7 761832.1 780395.2 820801.1 761203.8 417926.7 1039979.6 0 0 232763.9 1191219.2 375822 453257.8 698640.8 168453.3 1148618 958223 743329.4 214389.8 1323930.5 691247.1 466479.8 431269 655592.6 883859.6 604362.9 385090.8 952153.5 991602.9 600933.4 0 0 0 0 0 353601.2 343840.4 332208.5 255010.4 246621.6 783204.9 388308.3 783580.3 73226.3 617368.4 637677.2 1058453.5 538757.7 936626.5 976146.9 1325538.4 882082.9 85323.6 716444.7 734627.3 1632572.8 0 0 669931.5 968930.3 487266.5 632888 173558.7 766271.4 246759.6 473090 490301.8 811452.8 375560.4 119055.1 419207.1 349212.7 807282.8 80940.3 376975.8 1246483.1 693004.7 479871.3 742719.2 0 0 0 0 674003.6 0 574246.8 583883.1 507785.7 441231.1 748018.2 815290.1 617185.8 1020968.3 583268.8 1084015.8 512865.6 308736.5 780731.8 320676.8 322913.9 707192.8 720597.5 342513.8 308052.1 527566.4 0 572335 890092.8 519892.2 555597.4 296808.7 512244.4 532553.6 357177.3 405476.7 485018.7 523919.8 328900.7 501142.9 802209.2 789403 828946.5 284679 893119.2 284680.1 380995.8 299148.3 2493307.2 569064.1 0 318055.6 0 0 0 75775.1 381001.4 473925.1 493200.6 277370.7 202929.1 339696.3 688540 541094.8 457682 674671.4 595413.9 2098.5 316565.9 488086.7 627554.6 258578 304996.6 581384.4 475162.9 630590.9 0 0 446568.5 337705.3 1534869.6 839872.2 716124.9 552708.9 223201.5 695826.8 371736.2 430708.1 604137.1 1080633.6 525473.7 1489235 1104617.9 460274.9 681238.5 425777.9 654993.4 1386110.5 546834 896354.9 0 0 0 0 0 173300 263936.5 811667.8 345700.9 833413.5 384521.4 759603.2 57470 735109.6 921778.4 1144205.7 1254039.8 818027 804773.7 645927.2 944306.7 766441.1 726128.8 210281.1 813181.4 0 0 305548.1 316984.4 272672.7 634698.6 369489.6 591268.1 951549.9 103755.3 746431.6 386051.8 0 465224.5 363208.8 494597.7 48740.2 318167.1 1046475.3 1182468.5 230846.4 0 0 0 357233.5 168.9286_65.2 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M-H2O-H;M-H2O-H Multiple NA;NA 168.9286 65.2 4;4 168.9521_67.4 2387869.9 3069048.2 2128447.9 2132726.5 2892903 3455826.7 2759903.8 2501459.2 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531851.3 262273.4 474581.4 0 0 381293.5 296334.7 359581 481176.3 424587.4 0 436464.2 489397.5 0 328421.3 0 2378319.7 0 410572.2 479147.2 0 462381.1 0 305005.6 0 374458 309733.6 441923.6 351013.8 456775.7 465027.6 0 0 0 0 527702.6 373845.3 0 0 3665987.6 1595319.9 5332811.1 2944816 2383041.2 792387 451900.4 0 0 0 0 543934.5 476554.3 181612.5 0 0 416374 495710.3 0 0 437328.9 428539.6 311647.3 563061.7 511840.3 0 461391.3 1047296.1 755679.9 0 497277.1 440371.9 497773.6 499767.2 0 593205 0 400798.8 0 292776.1 0 582475 0 0 0 445499.4 0 0 0 464009.6 4947673.1 2138583.5 4405466.8 3049823.8 711116.8 426271.9 208335.6 0 409026.2 0 403349.3 0 113303.6 1113785.6 0 479730.8 0 81288 0 0 0 0 0 0 0 0 2965323.7 2943217.6 107264.7 0 212992.5 0 84645.6 430647.5 0 0 231304.6 151247.2 195337.2 260656.9 0 0 940908.7 0 0 0 0 2223318.4 2896787.7 2867631.2 0 168.9522_160 - - - - - 168.9522 160 4 168.9731_113 18269451.3 19900488 19425476.5 19346858.9 17909436.6 19588862.1 13120189.9 15197722.1 14473645.9 9908881.9 18517829.9 25978387.7 18760972.6 25522107.3 13251974.5 13909254.3 15750986.5 18454847.5 15919678.5 21650783.4 21652746.2 16201683.2 12531431.2 19356825 19286273.2 14502295.2 18399453.5 18224307.3 19564044.2 24205189.1 15871662.4 18669927.7 21832292.1 22651777.3 22569679.9 10966066.8 12642122.7 25523052.7 15002975.9 16534491.1 16544232.3 16591925.5 16617029.9 17352907.9 12818377.5 16769179.6 11689735.4 18212016.7 14094605.4 14373764.3 13875103.7 12031386.8 11139973.6 8077343.7 9094502.2 13281684.7 17366765.2 20328126.3 19941811.1 20189462.1 20580069.9 18839769.9 20259751.9 20766326.8 18224893.6 17432469.7 22073988.7 21954866 18010633.9 15436877.3 20828503 14483445.3 21076925.2 18823848.3 7713751.2 11083897.5 12975949.5 17521194.6 17961125.5 17737472.6 18235130.7 18299096.8 18030831.7 19689642.1 16627202.4 19594474.6 19907130.9 14990504.6 14541363.4 20109261 19566116.2 21051677 19898265.3 20627368.1 21227175.8 20644864 20713616.6 14565630.6 14995864.3 14117078.5 11838942.5 11773638.6 11747901.8 14060944.2 13071761.9 18464344.9 18658802.8 19004048.2 19739346.7 12462086.5 18960041.5 19023709.6 19402882.2 19456089.6 19697158.4 14130610.2 20606874.5 8735882.8 20544025.8 14250618.9 17376656.6 20563729.2 21270205.8 14682784.8 15065296.2 21603252.5 22600262.2 21511170.5 21482772.7 21375400.8 21065332.1 20692410.3 20395207.6 14550352.3 21204893.2 19312070.4 20758360.8 20591645.8 21543222.5 20823487.4 21111871.5 20931805.2 20730674.4 15724055.3 14582558.5 13438499.3 12216197.7 12093539 12430825.9 14484375 8880221.1 15699700.6 19987291.1 21580510.6 20912081.3 21021174.2 14522787.2 21073989.6 20815368.6 16529820.2 13644445.9 20404338.1 20742992.9 20358244.6 19693025.7 20150568.7 20799523.7 9547864.2 20495115.4 21632295.1 14652375 21498723.6 21789517.3 14126861.5 15429619.1 20676750.6 20562534.6 20240640.4 14451190.5 20166000.4 19484595.4 9083910.4 12877710.8 13625233.5 12013330.5 19762441.2 18993206.3 19444959.4 19344556.7 19993998.8 19969644.7 20310371.1 13979571.6 16003247.8 19400358.4 19602855.8 11020257.4 15719340.5 13739597.6 16448734.7 15674089.7 15999570.1 23890678.1 16303690.4 19629995.4 20011390 23534327.6 14476920.5 14001851.4 13995762.3 10436760.4 14836610 14807249.3 15046600 16078189 13142135.6 16163617.2 16052519.1 17484458 17229552.6 17254781.9 17160002.2 11870579.6 12075929.3 17833389 19051863.4 18162646.3 19274514.7 19910190.7 19997927.9 20181252.8 19675402.9 21304861.9 16582001.3 24811259.4 22749368.3 22418719.2 21164529.4 6952820.5 22742766.4 22569391.4 15962638.3 22043200.5 15215159.6 15537028.3 16965136.1 16266642.4 168.9731_113 - - - - - 168.9731 113 4 168.9868_183.9 992673.1 0 0 0 703662.6 623229.6 812672.3 603653.6 760220.5 732620.9 529395.9 833657.3 1437932.4 1378869.6 1418827.4 892102.2 1570662 645474.8 608066.8 1351740.7 1193603.9 951169.2 1156596 880691.7 843132.8 273883.3 0 319388.2 874748.9 68946.5 793690 596633.2 346215.6 970293 1167525 635042.4 624961.4 865313.1 623930.3 0 0 1933.1 0 0 0 0 0 0 0 0 0 658577.7 1432921.5 1302141.8 386418.9 562529.2 611633.9 522827.2 514479.9 429202.5 531208.9 405181.6 350057.7 712309.8 272753.3 832612.9 429985.7 336194.8 676590.6 560872.7 530370.4 456836.5 483518.1 638081.4 0 368583.5 416582.6 694466.9 257191.1 457246.2 0 664830 537202 482345.7 806376.7 273806.8 284098.6 244857.4 39182.7 651177.9 166946.3 460612 0 192608.8 464830.7 445556.2 1334228.1 873295.5 237273.7 0 450958.3 691399.4 47998.6 89906.4 376572.3 328582.6 312390.7 376149.4 138578.4 1413634.7 109324.2 300202.6 266504 304282.1 312981.8 357261.5 289984.7 295860.3 282264.1 363596.3 571454.2 1317071.4 411226.6 0 187821.6 220568.5 368461.2 231502 351969.3 310444.8 266410 1018257.4 350920.3 166955.2 312841.2 0 1637328.7 545114.9 361019.3 301298.9 387219.8 2997323.4 2141954 153198.1 519091.5 269359 0 0 0 929523.8 305816.2 0 262107 467372.7 285546.5 631470.3 314048.4 333426.1 332780.4 305024.8 301213 248201.6 1156923.8 385932.1 427593.3 4011935.7 259092.3 389551.4 1067988.4 1226189 552037.2 355455.2 259967.8 762200.3 390557.6 856316.5 282436.8 284030.5 422336.7 376068.7 819691.7 0 388328.3 351124.2 350525.6 322410.7 292912.4 267325.1 332515.7 273826 268621 365466.8 293121 344335 390213.5 274677.3 0 0 0 604593.8 0 2307948.2 464296.4 298280.1 31553.8 351175.6 363538.4 196144.7 148625.4 30114.5 354101.3 389846.8 216421.8 82904.9 174808.1 415935.1 66670.7 203450.1 59141.7 481866.5 643329 228293.4 0 0 0 0 0 162297.8 899399.1 0 2063038.4 595972.3 251867 565102.4 355750.9 613634.7 1070914.4 2042697.7 0 326578.6 712559.7 0 415300.5 0 0 0 304681.4 168.9868_183.9 - - - - - 168.9868 183.9 4 169.0214_19.2 88206.7 128642.8 70355.9 125183.5 193703.8 110030.2 53635.4 155991.6 68646.1 262090.2 59248.6 164366.8 122953.2 90940.6 76496.1 83452.9 161735.9 214654.1 102487 101356.7 172926.4 208366.6 42596.1 98567.4 90596.3 33653.3 147947.7 90017.8 286437.1 59006.6 97656.1 173043.1 61469.6 106508.9 206108.2 20669.7 121088.8 35868.5 139150.4 165044.7 2694.6 142493 23835.1 122343 245664.7 73987 90176.3 91754.7 72930.2 1010262.4 177351.8 0 0 0 151582.4 87974.4 29446.7 80785.5 125702.6 119006.8 325956.9 242244.9 88732.4 148607.3 131898.2 114363 69916 58816.8 227786 219459.4 206725.9 70775.8 126064.4 81919.5 0 0 46515.4 149399.7 201373 105736.4 267886.3 99065.7 418694.5 4667.3 89353.9 36588.2 40922 168531.9 133934.5 83342.8 40907.6 53549.3 0 9599.6 0 115918.4 58486.6 778890.8 191312.4 0 0 0 1183491.6 74455.7 140857.4 117269.9 111636.9 89166.9 87984.9 162904.4 132233.6 71759.8 107892 144252.9 145666.5 167218 88316.8 154043.3 71288.9 76109 101398.5 145610.1 120843.5 58461.5 302033.2 89137 133233.5 126366.1 104750.2 123783.9 49639.9 70073.5 99357.3 74807.4 37409.5 87800 71630.5 0 92337.7 63973.6 123975.2 136590.4 95539.1 42595.3 145458.3 175522.7 0 0 0 92119 23853.9 376453.1 135903.6 26031.1 68463.9 427764 0 120446.4 95100.3 123961 89208.2 76603.2 67686.2 29895.8 64036.1 209702.9 5691.5 62177.5 46103.8 62865.7 45353.6 57639.5 56536.3 282633.7 692590.2 807813.5 119359.2 84722.4 136351.3 116421.5 63164.8 0 0 86723.4 102291.4 60842.4 31045 73084.6 205248.3 215959.2 73270 115169.6 425914 122325.7 94867.9 90754 63435.7 27632 136667.6 0 0 1030348.1 111563.7 77262.3 80286.1 98380 94515 90279.9 101224.7 497399.3 84528.1 81116.3 109737.9 83682.7 89903.2 85843.8 106243.2 152513.8 102733.4 79618.1 114854.6 93525 0 0 114113.2 118524.6 99313.1 84735.5 78670.3 113721.5 135547.2 89775.2 80753.4 70982.6 0 70167.4 81965.4 92000.4 66176.1 75069.7 82109.4 66478.5 91969 66997.5 80383.8 738298.3 67339 169.0214_19.2 C03015;C03124;C20575;C20631 O-Carbamoyl-L-serine;beta-L-Aspartylhydroxamate;Versicolorin B;(2S3S)-3-Hydroxyasparagine M+Na-2H;M+Na-2H;M-2H;M+Na-2H Multiple NA;InChIKey=ZBYVTTSIVDYQSO-REOHCLBHSA-N;NA;NA 169.0214 19.2 4;4;4;4 169.0255_190.8 1857757.5 1398038.8 1312208.2 1070111.7 1495706.4 1411071.9 1569378.5 1747225.5 1422772.8 1418103.7 1271508.5 720221.5 1657094.8 1179092.3 849970.8 1574779.3 1234808.4 1380840.3 1338118.4 1119017.9 1355654.1 1346029.1 1733951.3 1492836.9 1498223.5 1247125.9 793447.3 1427433.1 1383672.8 1193890.6 1338514.3 1615417.8 1546359.9 1344309.6 1878091.8 920604.9 936012.9 1357427 1139061.5 24395.4 0 738.3 28986.1 0 3769.5 27699.8 0 18922.4 69039.7 57472.6 79160.9 823618.9 1112486.9 894753.4 757379.9 989027.1 903791.3 650121.4 1265103.9 959515.4 679821.6 1066706.3 557842.1 698960.7 509022.2 940623.2 872279 774106.6 993911.3 757325.6 1185060.6 540029.5 871790.4 485563.4 1056406.3 867086.5 412908.8 600212.6 763013.8 309451.7 687116.1 1107954.1 1101753.6 710950.8 810261.3 879357.3 779628.9 569272.9 1002659.3 935461.4 843194.4 570886.3 914999.9 1026074.1 843448.5 914145.5 703570.3 1089835.2 1049999 1458252.7 1278147.5 1168345.8 1105766.2 639347.8 1209939.8 706053.9 785081.3 319153.5 450354.8 635044 468664.1 381794.7 1264037.8 915904.5 1121768.7 861713.7 685150.8 1070314.8 822717.3 703516 566156.1 1005340.3 653642.2 510107.5 1078011 740452.9 911884 831672.5 942344.9 644244.6 929806.8 522395.5 667284.9 439827.9 633192.9 844532.7 1023146.6 990339.2 962889.9 948465.7 840532.1 1009752.1 649052.3 511976.6 949342.9 804252.6 1178517.4 1024294.8 1214213.3 870376.9 655684.8 788132.8 1040217.2 996176.9 1290664.4 973863.3 1152590.1 1318700.1 951265.6 949044.8 1178573.4 708409 712265.9 1118930.3 612353.5 1328093 551306.5 1167877.9 691963.9 486255.1 1054251 846701.3 1269897.7 947603.6 1180374.7 1182218.9 711860.7 995389.6 821276.2 14169.4 753793.7 838656 962132.8 535544.1 537714.2 765080.4 1055549.1 691922.1 683902.1 783038.3 945551.2 961057.1 463398.7 988305.6 390252.5 1065297.7 343636.8 465895.9 913638.8 761581.8 709791 823922.9 593687 791073.7 918061.3 872603.3 396966 549671.3 526673.8 734822.8 632931.3 986906.2 854709.4 423171.1 845731.4 755138.2 349228.9 1044710.3 335298.1 1151427.9 1091143.2 989252.8 748010.8 878554.2 1236749.6 698255.3 789739 1074072.3 1194989.8 922216.4 1050540.9 707251.3 1191574.4 1204238 1540958.4 1180558.9 1383965.1 1212847.9 767417.8 907470 1025233.7 918272.4 780847.4 989870.1 388666.4 104911.2 929122.2 169.0255_190.8 C19128 Pydanon;Hexahydro-4-hydroxy-36-dioxopyridazine-4-acetic acid M-H2O-H Unique NA 169.0255 190.8 4 169.0264_20.6 1265944.5 2008667.6 2363411 1409637.3 3204398.3 1756598.2 1147710.2 1441281.1 1546814.9 3245584.3 1012371.2 2265795.1 2250064.4 1687300.6 1270656.4 1200704 2385222 2527192.3 1871680.1 1847498.7 2949524.1 2233294.5 850162.7 1430396.7 1178723.1 1121493.2 3993857.7 1537102.4 4106875 1601900.3 1866277.6 1600891.9 1013836.5 1701278.6 1739148.2 1009025.5 1373080 1554315 1601429.6 2735254.5 581549.3 1902523 1168728.2 1324588.3 2301494.1 1897727.2 1335822.5 1652852.9 2821761.4 2903394.9 1917148.5 1554780.2 19082.4 23376.2 1731967.6 1892445.9 523517.5 1732698.6 1813523.6 2150108.1 2883097.1 2618066.4 1696706.4 1761554.3 2294483.7 1901488.6 1374792.8 1529117.7 2909967.2 2233214.3 2508911.8 1459443 1789513.5 1255955 4461783.6 3295674.9 1650439.3 2317124.2 2383082.3 1651171.3 2278767.1 1899152.4 2809323.6 1161514.5 1675448.9 1269899.8 1756941.5 2147311.9 2108261.6 1350616.8 1369494.8 1640478.6 964748.3 1336869.4 947367.8 2183949.4 1539785.5 3533664.1 2492818.2 1610334.6 1601876.7 2624999.7 3550860.4 1635219.4 2043877.6 1553486.7 1820705.5 1927888.6 1265561 3228828 2398971.6 1344659.3 2411474.3 1946632.5 2175898.3 3261848 1577680.7 2013938 1549497.8 1292778.7 1710497.1 2612413.6 1715009 3563091.1 1338045.4 1234089.6 1638827.8 2223195.8 2309150.7 1816425.2 1349038.3 1539804.1 1684702.4 1289449 1063963.2 1332820.7 1111342.2 258205.7 1739587.1 1222449.9 1878273.7 1740300.2 1594220.3 1131268.4 2305375.6 2148453.8 3019841.4 4175116.4 2686562.7 1688946.6 2546947.2 1434806.6 2272855.3 1268309.4 1038617.4 950784 785261.3 1871839.7 1776851.9 2902678.4 1507935.1 1750184.1 1479178.2 1241180.9 1600700.7 4625347.7 1142672.3 1341024.1 1275868.5 1337690.2 1278326.2 1496654.8 1544718 1551344.2 2181616.8 1463493.3 2062717.6 3568638.1 1939184 1936920.6 1459992.7 4789952.6 1181397.6 1597657.7 1825529.2 1604148.6 1533660.1 1440888.9 2112456.5 1360584.3 1566188.5 1615722.1 2268021.3 2066678.4 1768822.4 1844724.7 2816330.8 3386522.5 1882740.2 1705869.3 2326346.1 2340355.1 2421702.6 1485149.4 1132323.2 1937614.8 1522141.6 1810879.8 2231401.5 1054575.9 1851994 1080144.9 2532505.2 1232119.6 1825678.2 1338873.1 2030923.3 2950541 4065992.4 1161898.4 2385463.5 1941733 2854160.1 3490866.6 1997469.5 2753094 1962909.7 1531800.6 1338136.5 3267965.7 3533212.1 1626968.1 2427992.9 982169.9 180056.1 1224049.3 1699761.1 2029586.6 925265.8 1226066.5 1514841.3 972976 1389440.6 935512.9 2210923 1798153 1178757 169.0264_20.6 C19128 Pydanon;Hexahydro-4-hydroxy-36-dioxopyridazine-4-acetic acid M-H2O-H Unique NA 169.0264 20.6 4 169.0507_132.6 291717.3 530764.6 335098.6 432807.7 537074.7 745921.7 370033.1 549990.9 540633.4 558490.4 794781.5 459630 484202.6 767843.2 556535.2 359128.2 473150.6 510661.4 283659.7 523847.8 649940.7 597042.8 734683 199341.5 106365.2 413671.7 409983.7 748304 359908.6 550542.6 476871.4 489422.7 457414.6 255032.8 512316.8 155787.2 586024.1 541251.2 645947.4 468311.2 502793.4 747965.5 536230.1 774007.8 639984.8 248925.6 842449.7 672176.1 430998 560108.3 649089.5 474222.1 437866.3 457232.9 475396.7 650313.5 846795.8 542256.4 421923.4 481508 733875.6 791568.1 810450.5 303166.1 709822 693518.1 520787 428229.3 666668.2 668234.8 240557 605153.7 574057.8 449351.7 396914.7 372722.4 670533.6 774278.4 365619.9 573737.9 526575.1 479647.7 359257.8 380957 69776.3 489583.7 535772.9 516795.1 458291.8 376743.2 820260.8 334916.7 629363.3 311893.6 189238.8 536438.4 668264.4 475424.1 352531.1 632320.8 609916.6 489697.9 561548.9 643574.1 171318.3 658412.2 363425.3 507255.9 482841.4 452907.5 857822.7 411965.5 465294.2 907832.8 244611.3 649526.1 513463.1 483168 468465.5 263419.5 405077.6 364571.4 568955.3 326911.9 654439.2 503156.8 485023.2 721247.8 461692.5 532761 640931.7 773651 361838.9 508014.8 788084.4 799137.1 496891.8 217753.9 332825.4 453509.4 536211.2 656591.5 268490.7 616533.9 694575.3 547083.3 459907.6 401671.3 475196.2 167268.9 385782.8 349544 407953.2 563533.3 417999.8 280730.5 358690.3 738848.2 788972.4 506600.8 345800.4 414707.7 308148.1 567962.6 375941.5 264830.6 714037.8 552642.1 290127.5 808410.6 643663 715590.5 200849.1 350525.9 555136.5 575259.3 406872 657220.2 546964.1 789820.8 788411.2 394857.5 585170.3 498409.3 889105 451788.9 623328.2 568013.9 545996.4 375569.3 610145.1 674870.6 615276.5 749902.4 591256 430113.9 397592.6 476491.6 343702.1 664151.8 388046.7 308528.8 400051.4 596933.1 384931.5 821627.3 467252.6 652895.1 607039.4 632869.9 559355.5 671658.7 500191.6 496183.6 331664.4 547000.2 567223.5 407103.9 382934.2 846226 525194.7 428667.2 536651.1 445974.7 754165.1 395934.5 180426.5 634452.2 521065.8 526597.3 611919.3 816698.8 159251.3 419897.9 227159.1 514667.4 791023.8 605643.6 435496.6 370047.6 418151.9 841803.6 365912.8 461918.6 350368.6 769443.3 292044.7 169.0507_132.6 C05576;C06720;C06729;C06731;C07123;C16804;C19495 34-Dihydroxyphenylethyleneglycol;16-Dihydroxy-5-methylcyclohexa-24-dienecarboxylate;12-Dihydroxy-3-methylcyclohexa-35-dienecarboxylate;cis-12-Dihydroxy-4-methylcyclohexa-35-diene-1-carboxylate;4-Methylcyclohexa-35-diene-12-cis-diol-1-carboxylic acid;12-Dihydroxy-6-methylcyclohexa-35-dienecarboxylate;2-Hydroxy-6-oxo-octa-24-dienoate;Penicillic acid;Penicillic acid;3-Methoxy-5-methyl-4-oxo-25-hexadienoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 169.0507 132.6 3;3;3;3;3;3;3 169.0539_145.9 1770771.8 1724047.7 1702434.6 1830676.9 1958096.8 1978050.2 2037696.8 2317901.3 2135114 2349667.4 2519966.2 2408531.4 2691683 2544121.1 2067038 3245332.9 3158923.3 2602713.8 2525331.1 2695122.5 3339364.1 2802164.4 4517662.5 3803633.4 3210165.3 3195589.6 3773356.4 3475546.1 3703965.6 3291279.5 4202246.2 3367487.3 3410038.6 3957248.8 4379995.1 4596460.9 3403917.9 3664089.6 4563457.8 1674792.4 4454123.4 5385286 3683420.7 4179983.6 2864730.8 4121791.8 5155202.5 5947939.5 5392525 5893640.7 5426270.3 3499035 3294444.7 2461585.8 2728719.2 3726481.2 4288868.4 1596636.5 3450242.2 3192618.5 3100371.7 3550756.1 3676112.2 2905438.3 3307046.4 3655721.5 4638485.7 4933290.4 4466371.5 1284905.6 3441867.2 1774038 5717825 3084820 3939633 1683833.2 3648543 4112693.9 2589316.7 4455224.4 3623511.3 4147619.6 5009477.4 4252510.5 2888817.4 0 5095317.8 3921221 4000311.8 4663281 3195525.4 2422461.4 5651639.6 2155680.1 3306046.8 2998325.5 921534.4 3936091.4 3984982.4 4520763.8 2649318 5454082.6 2497923.7 1230277.7 3930653.2 3794569.3 3426783.6 5032804.6 3954289.5 3619757.2 2713709.8 5164918.8 3251562.6 4533762.8 4444773.4 314623.5 3727322 3825393.7 1557985.4 280864 3852935 3817204.5 3001489.5 2195222.3 2576771.7 4103502.3 1900390.9 2827200.3 4112273.9 3474665.2 2750053.7 3812794.8 4795692.8 2762811.7 2347672.2 2462673.3 2902099 4240307.6 4653680.2 3797333.3 5948737.5 3519590.9 3598130.2 4431710.3 4221763.5 3695788 4691763.2 3476125.8 4500468.2 2599341.5 2624157.4 3365329.5 4693100.6 1662782.9 3186607.5 5198631 1917084.8 4470670 2788617.6 3299877.1 3645120.5 3069400.5 4521854.9 1843100.7 3012316.7 3786589 2698887.9 4556970.4 2178994.7 4372026.9 3764294.3 1649145.6 2529273.8 2347822.5 2997791.7 2671520.6 751822 4751739 3745705.1 4799923 4072829.7 2037760.7 4779323 4655620.1 5375640.5 3427731.6 3162241.8 2677544.4 1677756.2 4677059.3 2567443.4 3585494 4766367.1 5876142.9 5023192.4 5155349.9 2466256.9 3191121.2 2904290.1 2980853 3425665.8 3784364.2 1463474.3 4325980.2 4763060.8 2052431.4 3661983.7 2747865.8 2963086.3 3132788.9 2407859 2327251.1 4637686.5 5781192.5 2161813 5258195.5 4564735 4565976.3 3586031.2 838915 3920431.5 3167291 1350362.6 4294180.9 2843649.9 3450949 3152819.7 5015537.9 907321.4 4530545 5188124.1 2034409.9 5441593.9 4171339.8 2879724 2633105.9 3078384.7 3636360.3 4485393.1 3370023.8 4983815.6 2661948.1 3902913.4 4047078.6 2089219.4 2724965 4541916.2 169.0539_145.9 C17931 Imetit M-H Multiple NA 169.0539 145.9 3 169.0539_25.1 9840695.2 2765649 4305782.3 3776002.7 6953969.7 3965598.6 3618017.4 3891109.7 3174621.8 3618149.6 3900972.6 3469929.5 4377622.7 4152204.6 3763088.2 3439201.8 3546281.9 3169839.5 2372526.1 3585760.1 3561034.7 4228779.3 4127832.2 3822435.4 3414506.3 3009754.1 3293682.5 4287377.7 4361049.1 3468895.5 4423570.6 4012679.1 3261667 3915900.5 3764821 3938483.1 3385841.1 3914151.3 3982504.7 4011780.1 4741854.5 3758371.9 4055396.3 7766284.2 7368886.7 6827999.7 8964086.2 9206820.6 3741746.7 3422603.4 8014216.8 6521433.8 4880227.3 5645895.2 4216995.4 4640603.4 3460882 3595655.4 6221387.1 6607596.9 2925315.3 6013665.5 8286584.4 5499512.7 4794691.1 7941367.8 4388103.5 6804103 4467521.3 5305276.8 3462703.9 2438342.3 4439553.3 4619899 4038674.5 3858966.8 4775726.9 5594332 4143249.7 5539349.9 4219693 6747085.9 7503094.2 3305356.8 5473763.6 3953000.8 1942645.7 4745735.6 3019677.4 2780884.8 5486585.8 3549474.7 2451750.8 3343925.1 3571782.9 4882394.9 3857612.9 1297563.3 1702364.2 3099681 3439787.1 3084394.1 2997303.5 2426181.7 4148108.6 4422379.1 4859036 3511112.6 4299919.7 5880943.6 4855900.8 4859425.2 3517341.9 5045945.6 5144931.4 5235624.1 2789934.5 3795326.5 4394442.6 4102608.3 4661899.2 3147750.8 2965240.5 2956416.9 4000466.9 3739825.4 4073535.6 4058985.4 3440458.5 4206957.6 3603806 3092383.9 4029866.9 3599365.4 4122557.2 3600037 4197334.6 9470408.7 3682880.2 11289803.1 5856762.5 3034778 7746778.7 5436322 4647632.7 5819694.4 5981730.6 5824719 6835976 4240891.5 4185718 1324832.3 2398376.3 2291343.8 9465618 876759 4506885.4 4444129.2 5259963.1 4449598.2 4675439.8 4460987.4 4847245.3 3808943.7 2143491.6 4447592.6 6276121.5 5521687.3 1756499.5 5203991.5 5537343.8 3659089.3 3701036.6 3463092.2 1349463.5 4702391.8 5447925.3 4177976.3 4239983.4 5896209.1 4058212.4 4433284.4 3155600.3 6464528.6 5231209.7 3477577.8 5791843.7 3440369.6 6564762.6 4323941.1 5339604 5370560 6759862.5 3141234.9 3746567.5 5184111.4 6889404.5 5763615.5 3783205.9 5497994.6 4282512.1 3434577.6 3154449.2 3577939.1 4933235 6035711.5 4589903.4 4892152.3 4432809 6722301.9 5359795.6 5819466 2353386.3 7319298.8 4968930.4 5592915.1 5455425.4 7069547.3 5849417.5 2627913.9 4625481.1 3753547.9 4289277.1 4722882.5 6484475.5 4410890.8 5625728.5 3473189.4 5931570.5 5362315.6 3717999.7 4763328.2 3850831.6 6289645.4 2515314.8 5472876.2 3177131.7 4223674 2939705.7 3799600.8 2975499.3 5552179.6 5422680 2734057.3 1076084.8 1588652.4 841763.8 169.0539_25.1 C17931 Imetit M-H Multiple NA 169.0539 25.1 3 169.0659_59 21790180.9 10667673.3 34278581.2 34993902.2 0 0 6123621.8 0 5469784.9 0 0 0 0 0 0 0 0 0 0 0 0 0 5647327 0 0 37835261.8 37799096.9 0 0 0 0 0 0 0 5825569.1 0 0 0 0 0 0 0 0 5385627.6 0 0 0 0 36928741.9 36281812.9 11555245.3 5110921.9 32376596.3 31503866.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32350490.6 32677590.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30174593.8 29536551.1 5282552 3231302.9 26040893.1 24962947.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25777221.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31270435.8 31618292.4 3600152.2 0 2435290.9 52170.5 0 0 0 0 0 0 0 8832440.6 0 0 0 0 0 257391088.8 0 0 0 0 0 0 0 1719333.8 303137.2 0 0 6491528.6 0 0 0 190643776.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5924396.2 5444559.1 0 3973302.2 31580928.1 30894335.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40747922.2 0 0 0 31689715.6 30632365.7 0 0 0 0 0 0 0 0 43024093.2 0 0 0 0 0 0 0 0 0 0 32085266.1 30735545.6 4187370.5 21959915.8 169.0659_59 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M-H;M-H;M-H Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 169.0659 59 2;2;2 169.0832_91.9 0 124664.6 2439171.8 0 38757.4 240145.8 586563 381022.8 90171.2 243317.5 56020.3 40317.9 142738.4 0 0 0 0 128701.7 131453.6 70135.5 219239.8 98786.2 0 10231.4 58410.7 366574.5 923.9 77305.1 155071.9 49455.8 6320.9 18137.5 250481.9 65147.1 10435.7 133636.3 94004.8 69000.8 0 39157.8 0 115395.6 212505.7 43711.4 131935.4 108135.6 125297.6 361247.8 0 1967.1 0 0 23682.8 5744.8 158668.6 0 23699.9 89209.4 53204.5 771479.5 55289.5 158867.9 0 74193 21368.2 166940.3 0 24726.3 178081.5 132438.5 68510.8 264406.6 69055.1 69006.3 76049.4 1111.5 7854.9 31016.1 11477.1 40809.6 101906.7 6751.8 144847.3 52049.1 44268.1 0 130840.6 0 33347.1 25927 575282 254868.8 509079.8 227597.6 26994.6 2543935.7 74334.4 102262.8 11390.4 10691.8 429975.3 19733.9 29187.8 143135.7 281459.5 55625.1 299362.6 184056.4 254314.2 173197 679903.8 37296.7 42094.6 6566.3 324409.5 28669.9 315190.9 50536.2 329740.4 146352.3 0 174021.2 194555.7 22848.4 86274.3 77957.4 201265.2 46296.9 136172.4 8631.6 409264.1 353274.1 145152.8 29185 257454.2 61001.5 31961.1 0 15583.5 213801 121719.4 339418.3 0 0 102775.6 199339.4 123229.8 105393.8 61886.6 133073 0 0 157571.5 0 477734.4 0 0 0 0 48676.7 610176.2 0 0 100968.4 0 241687.2 200569.6 66413.3 145302.7 0 13946 44683.1 0 243106.2 0 1613713.7 21030.1 1863095.4 54812.2 0 17050 0 0 10443.8 61524.4 424452.6 0 627084.7 0 0 0 0 48642.6 141735.7 164213.3 0 0 0 0 56629.4 22864.6 139191.1 44983.2 40568.3 44611.8 35332.6 22835 41247.1 32099.8 1288844.4 23900.9 30618.5 68085.1 0 0 62718 87397.8 45205.7 0 37103.2 55711.1 42397.6 824588.4 115171.2 41772.1 14554.6 23935.1 0 14784.6 0 60939 0 65152.1 0 0 20570.9 0 0 0 27256 0 58700.4 23092.2 0 2730191.8 0 0 169.0832_91.9 C07344 3-Hydroxyquinine M-2H Unique InChIKey=BSRUJCFCZKMFMB-ZNYHDOEXSA-N 169.0832 91.9 4 169.087_295 745344.7 243161.8 383847.5 543818.9 169836.5 727097.2 260570.5 1044283.2 1092832.4 886552.2 1407447.5 724634.8 574222 262532.9 610627.7 549796.1 314155.7 632718.3 585051.5 309371.4 829955.2 841264.4 470675.9 965614.8 128877.6 244691.6 354641.1 871405.1 692657 1267995 268777.2 565814.7 650824.3 399442.7 635544.9 744549.4 651654.6 453055.4 620222.4 348899.8 455910.3 143323.5 755138.2 859208 541303 430253.7 426584.4 774161 372202.1 558988.4 403935.8 473723.8 584544.4 811899.1 460694.9 643091.5 989264.7 1101041.9 254085.1 1188883.1 822205.9 1155013.1 450250.1 480353.7 385277.8 437879.7 241510.6 588757.1 391023.6 528756.4 594380.9 361392.5 506966.8 376890.6 319892 691941.6 349064.5 643085.9 488701.4 357221.8 532559.9 1102636.8 284888.9 1120136.3 588088 344409.7 936015.6 382311 569768.4 426490.7 418524.3 241528.7 367831.4 1052099.9 244195.5 437412.2 697877.3 1027142.3 824528 155439.7 657281.7 740663.1 617830.8 516070.6 927386.1 435406.5 797605.1 314191.5 742108.5 407338.9 461805.3 1359464.4 1029151 739915.7 708257.6 251727.1 696865.9 475043.9 659216 280828.2 178062.5 817347.4 417155.8 483862.8 447462.5 428282.6 609350.8 303137.3 280644 952469.5 469810.4 390076.4 492792.5 245292.6 332735.7 355926.9 290713.4 792371.1 404571.1 624671.5 437305.7 669866.9 152226.1 418307.6 705317.4 716757.7 314663.2 1254210.5 872907.6 307374.8 567327.1 402794.3 416813 603187.8 558564.1 520086.6 1048745 430079.9 254235.7 569401 768829.7 316926.4 957654.3 518898.7 193588 207890.7 382474.4 384565.3 424501.6 871986.6 521908 721765 791338.7 886336.3 343840.7 503438.5 606081.8 342294.8 132306.5 212546.6 332111.2 1359713.8 358261.1 934515.4 1271906.1 914636.2 782287.5 697806.3 712611.2 422742.5 672671.4 838753.5 765172.5 59993 554816.7 544124.9 582498.7 914780.8 616803 422431.6 636616.2 543030.2 1190011.8 174294.5 365362.1 1166816.9 695438 935980.4 768783.1 203314.4 134265.7 271579 646230.2 774877.1 561872 257485.6 250820.5 751488.2 904724 499142.4 1240478.2 437190.8 694769.7 395402.1 1186682.2 297600.7 897607.2 654508.7 547794.6 624179.1 704894.1 698211 366185.2 634968.1 517906.2 366415 381030.6 420529 392551.9 538792.2 387857.9 706138.1 1209993.1 802885.8 596103.4 437945 253524.8 169.087_295 C14280 Furfural diethyl acetal M-H Unique NA 169.087 295 3 169.0871_163.4 835834 624013.9 1284135.1 1085149.4 580014.2 868179.8 1066711.8 1228545.4 88469.1 543718.1 1291815 921090.9 725683.1 500635.8 841566.8 667453.1 1215851.6 642401.7 1146762.6 980745.3 1171612.4 698531.2 1328321.8 528856.3 645808.6 1025360.4 1211217.2 898387.8 809486.6 1038505.9 1336143.8 659712.7 947435.7 859271.5 1199088.4 1201976.2 907671.7 508058.2 1131244 687975.1 1097967.8 987640.8 629465.9 705033.1 1229895.8 851201.4 840829.3 1241206.5 801995.8 1202948.1 1610665.4 547544.8 260069 1095422.3 488931.7 1003738.6 973204.3 506303.8 730620.7 1265803.9 766775.3 645964.7 694779.4 376892.2 1036942.6 1018600.7 731924.4 1000067.2 1558289 1082671.9 844321.5 528821.7 1244964.3 1071123.4 1028194.1 738169.1 1334682 959977 946102.9 797197.5 823823.6 1004466.6 873497.7 1174738.1 1065951.5 910652.3 1022066.8 691146.7 1341331.7 1853320 733834.7 703861.8 1073899.2 1144484.6 557633.9 1312001.9 1428297.5 817471.6 800440.5 1314649.4 1477477.5 1334582.5 1369096.1 1507551.3 1534810.5 1679047.1 1246276.8 591564.6 1207340.6 678183.8 785732 759350.8 821454.7 614219.4 954835.6 956950.4 839285.1 1141321.2 575710.2 813081 687507.9 856010.9 490888.1 767186.7 926101.9 830507.4 281793.8 853913.8 1010849.3 882135.3 1135277.1 1081276.4 842685.3 818513.6 759125.8 569193.1 1017971.8 867000.5 931283.9 537712.7 1164069 502191.4 979039.7 860851.5 1170585.9 668500.2 1156962.1 746290.3 443645.8 649049.7 885378.9 517254.9 1201996.2 505429.7 903106.7 980520.1 833309.3 981735.7 892517.9 1014296.8 1147293.6 1121397.1 508387.4 1244709.4 812329.2 682362.8 890385 905917.4 1269706.5 838728.5 953180.2 1263372.1 1337160.6 808514.2 825774.1 939934.2 1213042.7 524896.2 1006440.7 1171958 576117.8 487467.7 1420765.4 998172.1 544952.8 1112249.9 1484752.4 1129903.1 1028261 1315798.3 202214.7 1478699.6 1390720.7 1190877.6 545125.2 820299.5 237002.1 743924.1 1151411.8 675186.9 884063.3 622003 514513 661693.9 938243.7 1154714.6 1043372.4 968724.2 1158402.3 356767.2 980914.1 1441341.7 1040964.8 1011371.3 437145.9 675102.1 1355801.9 611201.2 784280.2 1063622.4 1613417.3 1793713.4 428240.9 992108 1178380.8 640800.5 713690.6 1226756 1032035.6 922213.8 1035904.8 871440.4 872743.5 987374.3 1321302.3 550480.5 834093.7 948842.3 1378465.5 1073357.6 1359406 468079.5 1130201.2 914499.8 596794.5 911587.8 1069934.4 169.0871_163.4 C14280 Furfural diethyl acetal M-H Unique NA 169.0871 163.4 3 169.1062_59.2 267619.6 0 330761.4 321948.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319758.2 352319.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350942.5 353979 0 0 799159 237035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217111.4 232419.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208270.9 222378.8 0 0 221840.6 201126.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210821.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289771.4 271467.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4448772.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2009058.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335854.9 341993.4 0 0 0 0 0 0 0 0 0 0 0 499094.2 0 0 0 0 440530.3 0 0 0 350700.8 333064.9 0 0 0 0 0 0 0 0 402629.2 0 0 0 0 0 0 0 0 0 0 321669.7 298110.3 0 233171.6 169.1062_59.2 - - - - - 169.1062 59.2 4 169.1235_95 8716829.4 5984018.2 9028359.6 9946138.1 6970649.9 16438557.7 7635711.2 6802584.1 12372925.9 22889076.6 9316280.9 9336511.5 6806632.1 3792460.1 7582344.6 7332004.3 6718154.5 10252099.2 14366297.8 13019986.5 19735252.7 13586599 6785583.3 8316683.2 11264764.4 9998130.2 10927440.7 12684922.5 17719274.1 7905776.1 9080872.2 9799393.6 24614748.1 12270216.9 4959073.4 16592620.6 14335052.2 10839608 5050445 9776811.1 3396909.9 13437823.6 18354164.4 10350739.4 14656493.4 11281518.5 9001271 5915301.1 9298368.2 10193987.5 6991610.5 6783804 10618630.5 9595386.3 18911048.3 3969404.2 10942485.2 13883385.1 11153803 6576009.4 12707025 19083892.5 4360028.9 12878952 8922536.5 19139992.1 4354843 9146966.3 13905092.4 16744926.6 14818068.5 25192451.9 10575767.1 11994626.5 11031240 11959578 7472203.9 10998334.1 8181465.2 14062569 12219201.6 9363967.5 15715176.8 6422480.4 12012256.4 3935038.4 14118966 7773562.5 9519859.2 12149579.5 5439924.3 8358720.3 5926607.5 5680274.9 8424512.5 7040432.9 14863590.1 10428319 7688632.1 5389585.2 6998207 9795548.7 9957964.2 8263704.8 19546718.8 10944138.3 19231109.4 7318400.5 17326005.9 13280425.2 8198773.5 6229388.5 11395518.8 8171736.1 22256812.8 9358604.6 19002735.3 8251034.7 7323099.9 12871287.5 3371299.3 15702109.9 11520599.3 9605806.5 14244880.6 12753756.5 9711411.9 8938977.5 9885112.4 8677246.7 5165252.3 19320112.4 13540598.5 10326583.2 6308219.2 9561583 12186559.8 4569300 10234416.7 13234664.6 8220195.1 13474195.7 3349297.1 3576567.6 11549896.7 14760693.9 13232444.6 14016554.8 8631294.1 6514142.1 11191030.3 10164264.1 8897424.1 3836081.3 23817840.7 5955404.3 9781449.8 7965935.1 8039106.7 10641526.6 7371979.7 7931491.8 8868099 16498767.8 9102746.6 15282011.2 22621667.7 12198918 8137277.3 9045518 11842426.6 8524256.2 6147219.3 10562544.9 10251703.4 8199481.1 15488592.5 6324855.2 16437691.2 10198411.6 13432814.5 5418345.4 9338013.1 12271727.9 13752600.3 9032529.2 14651664.6 9694424.5 5522620.7 9189385.7 4583606.4 6805495.9 16928182.6 15706800.7 20995440.7 5373687.8 15479138.2 9240923 6336137.5 6964102.7 11247531.7 8909732.9 14572156.3 15216418.5 11192233.2 13219947.5 11978491.5 9787882.6 12510441 9721596.5 9959847.1 13925208.9 12512446.4 7107952 9260997.6 8493346.7 30176654.3 12818014.9 7509261.1 14087066.2 20365926.9 11813314.8 8464833.1 9755112.6 13405217.8 8088350.9 12047556.3 5441736.6 7679882 4406213.8 20711952.8 6517912.1 7696522.5 7743901 5775038.9 10307435.3 4215521.5 6247642.6 10154010.6 10739140.9 5026099.4 11197935.3 11688269.3 11449409.1 10307841.9 7438170.8 9398872.4 169.1235_95 C03092;C04433;C07276;C09790;C16462;C17621;C18020;C18027;C18066;C18202;C19082;C20326 6-endo-Hydroxycineole;2-endo-Hydroxy-18-cineole;(E)-37-Dimethylocta-16-diene-38-diol;(6E)-8-Hydroxylinalool;Limonene-12-diol;(1S2S4R)-Limonene-12-diol;(1S2S4R)-Menth-8-ene-12-diol;()-Neomatatabiol;Citronellate;Citronellic acid;37-Dimethyl-6-octenoic acid;(6E)-8-Hydroxygeraniol;10-Hydroxygeraniol;8-Hydroxygeraniol;p-Menth-8-ene-12-diol;1-Methyl-4-(1-methylethenyl)-12-cyclohexanediol;Menth-8-ene-12-diol;(4R7S)-7-Isopropyl-4-methyloxepan-2-one;(4R7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone;Mentholactone;7-Isopropyl-4-methyloxepan-2-one;8-Methyl-6-nonenoic acid;(1R2R4S)-Limonene-12-diol;(1R2R4S)-Menth-8-ene-12-diol;2-exo-Hydroxy-18-cineole M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=GJWSUKYXUMVMGX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=GGAXPLCKKANQED-UHFFFAOYNA-N;InChIKey=OCALSPDXYQHUHA-FNORWQNLSA-N;NA;InChIKey=YVCUGZBVCHODNB-UHFFFAOYSA-N 169.1235 95 2;2;2;2;2;2;2;2;2;2;2;2 169.1636_92 0 0 0 0 585471 340065.7 15458.5 1980.8 130587.8 329015.5 65539.8 86406.7 3943.3 0 31682.1 16628.2 5978.9 67609.1 150054.2 125689.8 304661.8 0 0 61676.6 0 238.9 7223.5 96402.4 141691.4 71172.1 115734.4 115734.8 360591.8 140521.2 17998.4 114616.2 108331.1 83245 0 76023.4 0 153138.7 200695.1 41212.8 188654 141726.5 87218.7 221772.3 0 2471.1 0 141818.8 134318.1 53841.2 230214 0 109764.5 124548.2 78494.9 40968.5 78914.9 170152.1 0 132087.2 0 293126.7 0 51095 92488.1 223423.5 101253.1 354994.8 40685 109596.1 48231.7 44158.9 110096.4 176373.6 126379 206027.2 100507 45422.6 90855.7 0 0 0 170854.1 47491.5 101671.1 102988 0 55371 16857.6 0 22260 43781 217265.4 176046.5 57035.4 0 0 462.3 463.9 231289.4 205219 20498.4 180461.9 0 182405.9 111082.6 0 880997 29312.9 0 273368.4 224142.3 195660.3 8342.5 58936.4 53387.4 0 105731.1 61598.1 11102 101511 0 163356.5 2525.1 19029.7 326409.6 0 262051.6 107549.4 8677.9 0 3876.7 26699.4 0 12994.1 182152.9 0 136265.8 0 0 65755.4 177994.8 48551.4 45815 10709.5 693716.7 22.5 0 21360.1 0 502393.1 0 19079.5 347187.1 0 42867.8 0 55817.6 0 143319.2 0 156259.7 193098.7 22100.3 207.4 0 109637.1 0 0 0 1251385.9 0 77861 0 41102.2 0 53403.3 0 173223.6 39784.2 61588.7 0 41171.1 31396.4 0 19203.4 0 0 130319.8 85525.1 121429.3 0 11282.5 56863.9 0 427390.9 14559.9 1804377.3 45169.9 27854 18819 25021.2 26519 12605.1 24239.6 0 0 26070.6 28831.3 156307.2 12002 126494.8 82244 42332.1 0 34759.3 56500.9 30661.6 64057.5 122010.1 49691.8 35967.6 19159.8 5744.1 7181.7 0 60073.2 0 11314.7 0 0 16614.4 0 487413.7 0 23541.3 0 17785.6 17897.6 0 450426.9 57815.5 201689.9 169.1636_92 - - - - - 169.1636 92 4 169.9046_34 0 0 0 0 794456.7 1102787.2 543644.3 1586623.9 1718700.1 748646.4 0 931235.9 941429.1 548910.5 2441085.6 590869.7 0 1243475 479799.6 637914.8 365453 0 455361.2 0 883672.3 0 0 667061.1 746370.3 0 640244.8 1808979.7 0 0 572782.6 1375462.1 0 2726991.4 635243.8 974864.2 432433.9 783968.7 579829.2 800802 788634.9 1510853 767752.6 349729.5 0 0 0 0 0 0 1922442.3 837969.1 830148.5 713387.5 1286044.7 395155.6 1302462.2 3175585.8 1003745.9 1565678.7 1591187.2 2476219.7 881744.1 948408.7 859285 914151.4 1770459.5 1024123.5 496085 701706.3 0 0 794780.8 552821 831382.6 646827.2 523837 1391715.8 758456.4 778078.5 581151.6 716243.2 490257.1 526580.5 862049.7 591331.2 2184675.6 381326.2 1154096.8 335445.9 645286.1 844103.5 675793.5 0 0 0 0 0 0 1196722.2 1352585.7 1120468.4 773613 877713.1 573999 792740.8 588114.8 1396773.5 641135.7 1336446.1 0 1174943.3 0 0 746558.6 167129.6 703756.8 0 784571.4 0 731220.5 1011877.6 3388428.2 714447.5 0 815523.4 863113.5 0 1039328.9 1867636.5 706416.1 0 463040.7 0 778991.6 715691.7 309237.6 931602.4 590311.1 514694.8 1261434.1 1991200.2 0 0 0 0 0 0 1841563.9 0 828889.4 2125447.9 1395913.1 718441.2 272137.7 846402.7 749831.1 603496.9 0 500643.7 0 783330.2 768050.5 933413.3 1253113.6 837730.8 172447.3 1200170 640445.9 0 0 0 0 1569203.1 770684.5 196612.1 1269505.4 1114572.7 555952 290802.8 2215793.2 821421.5 1041869.5 1400649.7 984021.2 261005.4 488406.4 922746.2 560315.3 2221783.5 1014823.4 1252359.5 0 0 0 0 0 0 1636120.7 590006.8 794865.6 1429197.5 787869.1 1260625.6 686965.9 620064 194157.7 1621506.3 800453.8 3159385.9 468273.5 594329.1 1132114.8 1040356.4 668346.7 921633.9 388968.8 746766.5 0 0 905818.4 727883.8 526806.8 567584.5 630627.3 1182489.9 107899.4 691589.6 805097.4 803863.1 0 1172066.7 1424460.9 1393465.6 433270.8 678422.1 2138259.1 660425.5 1832920.3 0 0 0 1299546 169.9046_34 - - - - - 169.9046 34 4 169.9894_24.1 4171377.5 6128149.7 3001640.2 2525024 376974.1 5848971.9 0 0 0 3504880.2 0 0 2724772 0 0 0 0 1598114.1 3006210.1 5233293.6 0 0 0 0 0 2073909 2305203 0 0 10139191.8 0 7236636.1 4983252.9 0 0 1241643.1 0 0 0 1970403.6 0 2082386.2 0 0 0 0 0 0 2709554.2 3628186.5 5058610.2 5597795.1 2428358 2399010.6 4862245.8 1394635.5 0 4593971.1 2283646.3 0 973882.9 0 0 589526.6 5831802.1 0 11650708.9 0 313875.6 6665537.3 3686811 4882452.7 0 0 2104273.9 2288083.5 0 0 1651295.2 0 2807488.7 0 0 0 0 0 0 0 2674287.7 0 0 2607953 0 0 0 6773483.8 0 2174387.9 2037423.9 5865140.3 4554457.7 2128554.1 1708430.2 0 1704082.7 1968528.9 4399188.9 3482501.2 3980115.8 912852.9 0 3105097.8 10223448.9 3033793.4 0 0 7142008.3 0 2577359.4 0 1559441.2 9833640.4 2387788.2 2163161.7 9091246.6 3856906.7 2325325.7 3282594.1 0 0 0 0 1403971.8 2245789.3 859479.9 0 0 0 0 9786687.5 0 0 5919402.1 1169686.1 0 1696980.2 2689725.8 2758235.2 5304215.1 5417972.9 2387286.4 1623604.8 0 0 0 0 0 0 1788884.3 1247464.2 0 1517968.9 0 0 0 0 0 0 0 0 0 3093144.9 0 2795177.5 2292536.7 0 1235454.5 2181876.8 1326175.7 0 0 0 0 0 12368607.6 6421887.6 5526712 3749016.5 0 0 0 0 6474616.7 2327777.3 1734506.5 0 3422747.5 3118758.4 5915018.2 5049978.1 2246683 2028635.2 1623530 0 0 1322662.6 621726.9 0 0 7622809.1 0 0 6399994.7 0 697743.3 3206428.4 5137718.7 0 0 0 0 10015104.5 2133555 2255868.9 365600.9 0 0 0 0 3079813.4 0 2398614.7 0 0 0 0 6745720.9 0 1353606.9 0 8601200.9 0 4619593.6 1898909.2 2090553.3 5001145.1 2670016.1 169.9894_24.1 - - - - - 169.9894 24.1 4 170.0693_59 2605536.7 1424294.7 3974297.1 4003943.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4271705.3 4313389.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4137367.3 4213289.7 1568700.1 830344.6 4028377.1 3915194.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3957655.7 4057792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3910466 3827209.8 899629.1 600272.7 3407135.4 3249705.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3301808.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4071476.5 4113326.3 753768.9 0 0 0 0 0 0 0 0 0 0 357043.2 0 0 0 0 0 51253397.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24528109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748843.6 3963318.8 3865323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5056113.2 0 0 0 4036763.6 3966655.2 0 0 0 0 0 0 0 0 5209824.6 0 0 0 0 0 0 0 0 0 0 3999433 3899100.8 742257.6 2844221.3 170.0693_59 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M_[-0];M_[-0];M_[-0] Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 170.0693 59 2;2;2 170.0737_59 17570422.4 10735201.5 28264915.4 28932525 0 0 7199491.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7738597.9 0 0 31226352.2 30872804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29608421 29423652.9 11740869 8998888.3 29591839.9 29205397.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24893824.2 25572012.7 0 0 0 0 0 0 4987916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22468162.8 21683574.1 7974687.1 4013553.3 16659928.4 16556021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21083149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26755562 27293936.6 5424502.3 0 0 0 0 0 0 0 0 0 0 25619.4 0 0 0 0 0 343246324.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161805162.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11031870.5 30630701.9 30370760.6 0 6938498.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32278080.5 0 0 0 26370430.9 25922532 6860130.2 0 0 0 0 0 0 0 30668821 0 0 0 0 0 0 0 0 0 0 25086839.4 24415837.9 10014450.9 19858818.4 170.0737_59 C07514;C07884;C17403;C19539;C19540 Amphetamine;Dextroamphetamine;Penicillin K;Penicillin A;245-Trimethylaniline;246-Trimethylaniline M+Cl;M+Cl;M-2H;M+Cl;M+Cl Multiple InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA;NA 170.0737 59 4;4;4;4;4 170.0823_160.6 776295.3 607298.2 694960.3 497287.5 543700.6 698207.5 0 706225.6 346266.7 690794.2 307986.6 207877.3 696675.8 501426.5 294696.3 686307.8 819667.8 757312.3 862207 514140.1 769036.8 747293.4 723920.5 825494.7 758273.3 356864.1 540561.9 687902 800333.1 660065.5 544369.9 677276.2 534925.1 707097.1 426287.1 852065.8 278169.9 691982.4 534797.7 482768.9 660205.8 758074.5 534995.7 619651.1 520400.5 681345.5 882331.4 257765.4 330472 449070.2 411453.3 515199.7 350666.7 505031.2 720872.8 811998.3 187198.2 696653.6 519796.9 716133.4 435776 758737.3 695898.2 808158.1 660302.5 614205.3 563650.8 543889.6 955813.9 689290.2 288527.3 536305.7 751701.5 271762.8 299046 601711.7 465726.2 725996.5 559809.3 799127.3 571845.7 237721.3 851617 808103.1 660879.6 773317.8 530163.2 551848 628282.3 361787.1 734400.4 462172.3 880478.9 797111.3 695763 455719.4 950279.5 175621.4 274772.1 223081.8 498854.3 205370 550002.5 350305.3 772668.2 933184.7 912939 659753.8 862605.3 663187.4 531721 545292.3 684748.5 670364.2 556435.8 270515.9 422023.3 1009880.1 593990.9 583544.2 713757.8 424762.4 636515.1 536671.5 739344.2 754332.1 238036.9 467429.8 356294.1 443440.8 626223.2 463047.6 919333.8 436109.3 634659.6 779888.7 699363.6 293812.4 824071.9 498704 863623.8 474303.7 676372.4 860167.6 393401 394077.2 344335.3 345932.3 513575.6 616304.3 562066.3 545276.7 803405 780785.2 658007.3 918464.4 888163.8 764596.2 641339.3 515344.3 657329.3 616541.9 529513.9 427820.1 697674.1 437625.9 604305.6 302522.1 455273.5 686330.9 506762.1 392426 657764.5 535930.8 347943.7 887784 505465.7 218278.6 617779.1 185952.8 212232.2 882991 975579.4 668445.1 581694.7 642723.3 619960.4 572621.3 309719.2 656847.9 234800.7 974006.2 727908 606539.4 645131.2 888446.7 302042.5 231256.7 454075.5 327532.5 737775.6 235035 453650.9 1097905 680796.2 431909.2 801912.1 717142.5 673714.1 440665.2 457449 355025.2 939125.4 833703.7 397765.2 538310.6 472390.8 1018534.7 640757 540748.7 757263.5 774445.4 276797.2 361332.9 374549.8 361826.9 283129.4 665030.2 544237.8 839099.1 710856.8 606453.9 542189 466069.5 527647.8 372008.5 903639 525532.1 699706.1 334196.9 404426.7 709730.8 779578.1 628552.6 814470.5 405313.7 567259.6 170.0823_160.6 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M-H;M-H Multiple NA;NA 170.0823 160.6 3;3 170.0823_293.7 1383179.9 1219336.4 1179303.3 1344679.3 1303263.6 1470575.7 545182.6 357983.4 825547.7 1289338.3 874594.6 1107549 1140815 556055.8 1383813.9 514265.8 1060712.1 1474574.1 988543.3 732568.7 742134.3 701359.5 572743 829097.2 753347.5 1201820.4 629799 1014323.2 845212.7 500191.2 1125675.3 1473140.3 874339.8 873263 873435.1 775217 771645.5 826365.5 630580.1 1323300.3 421464 785351 876991 795798 395330.9 722039.9 585677.6 461225.1 1305002.3 694556 421840.6 1299042.7 1045899.7 1164156.2 886558.8 1316589.6 797242.1 332009.4 1735378.1 936291.6 761193.7 352076.2 1359047.5 999695.1 742229 1052400.3 776555.5 889489.1 1354990.5 818331.6 669629.5 890429.9 605759.2 969670.7 714877.5 950048.2 305774.3 669128.4 828746.8 360036.6 854269.9 485945.2 567614.2 1306892.5 1065002.2 751612.8 870363.7 649838.6 1312038.7 984883 693507 792437.8 998824.4 859219.6 1099342.5 968777 1133141.8 605986.5 550810 666343.4 720009.1 1296802.1 546756.1 525124.4 1089858.2 905644.3 1007918.4 1625894.6 909807.7 525842.5 630701.9 702031.2 783230.5 835340.7 610651.8 701649.5 1271212.6 1541489.4 882493.2 415278.4 665345.4 1054633.5 749594.3 912958.4 846352.4 768950.7 566960.7 1461678.5 652822.8 630358.5 764450.4 917238.2 1173199.4 906379.8 860468.4 469456.4 1145712.8 0 890444.3 835711.4 735658.9 648101 848478.9 750401.5 444106.2 905390.5 463284 1255110.8 1425409.3 504221.2 687784.4 825477.7 555315 778331.4 597587.5 574547.1 950544.8 723000 693845.8 714524.5 649776.9 625821.3 504480.5 902312 1458879.4 645421 995840.4 867999.1 931544.4 1288154.1 970582.7 744995.4 723856.7 1288793.7 1224599.6 793020.7 676834.4 546410.4 461411.6 637653.5 1124381.8 810944 947910.2 572554.3 1099555.2 793309.1 802831.8 767728.7 558977.6 1410755.5 851862.2 1016317.5 1085837.4 775189.6 2193286.2 986323.1 1565143.3 1084984.5 890719.1 454657 506906.3 1406734.8 1019376 796885.5 1546441.8 1053567.2 627194 517562.1 855452.1 934235.2 587161.9 1199580.9 585035.9 992662.9 1170773 1186874.6 1189053.5 896260.3 1246808.2 578590 852476.7 895102.6 444470.1 1168900.9 591516.7 1272232.9 771704.7 1659130.2 957786 490025.5 595097.4 1126025 590044.9 1190809 0 932006.4 612974.3 941110.5 677240.6 1076367.4 429857.2 1660927.7 769480.8 882345.7 954640.1 444997.5 635292.1 170.0823_293.7 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M-H;M-H Multiple NA;NA 170.0823 293.7 3;3 170.1268_96.6 797349.3 644903.4 770369.1 707721.3 658161.3 1869174.9 786367 597702.9 1149495.8 2320832.1 1061640.6 881025.6 703286.9 309243.1 738370.8 698214.6 695884.2 1003298.5 1423220.1 1171641.3 1976985.1 1465949.7 710059.7 775787.2 1004432.4 895954.9 917999.7 1326615.1 1700195.7 1082797.6 867029 869123.6 2524493.5 1290467.8 709865.6 1598048 1315999.5 998136.3 504593.9 958483.9 510372 1319599.6 1833599 1005016.1 1600592.6 1271570.7 886754.8 572510.4 867682.4 855563.4 792417.4 744095.3 1039888.3 971860.1 1890390.7 485741.2 1107306 1344656.5 1138184.2 594004.6 1067681.5 1796962.9 409289.9 1405191.7 926003.8 2104820.7 516660.1 953953.5 1359463.5 1815909.4 1297680.8 2603206.3 1079185.5 1101285.5 978060.8 996943.6 837947.1 1072761.5 761330.4 1296643.4 1250656.5 970020.2 1492800.1 594390.1 1327546.3 267446.7 1510684.2 781526.8 846674.8 1168133.4 579093 912458.8 546027.2 552220.5 793968 704737.7 1494360.1 829694.7 864656.6 638631.1 649169.5 802836.1 794516.3 691693.1 1942993.6 1144681 1918178.3 709368.9 1788910.4 1355490 772350.4 600017.4 1211917.9 742754.6 2141473.3 760162 1934307.4 832678.9 678471.5 1205061.4 172162.7 1477219.4 1097932.1 859974.9 1310644 1218428.8 1585646.9 839361.6 935984.7 846516.8 419388.9 2247339.8 1364371.3 932749.7 565386.8 1047639.3 1163086.5 825033.1 1034502.2 1261135.1 745514 1438182.9 291614.7 426766.8 1111160.5 1466272 1204592.6 1162923.2 798802 809908.9 1007767.7 813700 990530.1 489431.6 3314418.6 636598.7 947194.8 790478.8 793207.4 1078973 805084.7 839323.7 888203.5 1533759 915503.1 1833562.5 2109675.7 1147299.9 783108.1 886620.2 1094409.4 799742.1 678334.2 925280.7 820833.6 791160.4 1301330.5 666380.1 1464872.1 932985.4 1220165.2 708756 942184 1199212.9 1228464.9 883525.3 1345916.3 845739.3 628565 964903.9 615913.6 727717 1600401.6 1410600.9 1855634.9 668368 1264420 1152817.9 724604.7 709644.8 858728.7 862382.6 1535051 1417897 988837.3 1242082.4 1138910.6 832742.3 1233411.2 926461.3 933225 1269971.9 1431896.4 725694.7 938147.4 873892.1 2942248.1 1617306.9 722231.5 1454931.5 2152463.4 1306697.1 883713.7 900551.5 1313874.4 823642.7 1155585 664003.4 727328.8 430554.9 2221707.3 611528 751846.6 744281.6 0 1054466 560051.1 650870.6 1091974.1 1057853.2 402787.8 1042936.7 1095003.1 845204.8 928477.1 673076.7 879149.8 170.1268_96.6 C03092;C04433;C07276;C09790;C16462;C17621;C18020;C18027;C18066;C18202;C19082;C20326 6-endo-Hydroxycineole;2-endo-Hydroxy-18-cineole;(E)-37-Dimethylocta-16-diene-38-diol;(6E)-8-Hydroxylinalool;Limonene-12-diol;(1S2S4R)-Limonene-12-diol;(1S2S4R)-Menth-8-ene-12-diol;()-Neomatatabiol;Citronellate;Citronellic acid;37-Dimethyl-6-octenoic acid;(6E)-8-Hydroxygeraniol;10-Hydroxygeraniol;8-Hydroxygeraniol;p-Menth-8-ene-12-diol;1-Methyl-4-(1-methylethenyl)-12-cyclohexanediol;Menth-8-ene-12-diol;(4R7S)-7-Isopropyl-4-methyloxepan-2-one;(4R7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone;Mentholactone;7-Isopropyl-4-methyloxepan-2-one;8-Methyl-6-nonenoic acid;(1R2R4S)-Limonene-12-diol;(1R2R4S)-Menth-8-ene-12-diol;2-exo-Hydroxy-18-cineole M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;InChIKey=GJWSUKYXUMVMGX-UHFFFAOYNA-N;NA;NA;NA;InChIKey=GGAXPLCKKANQED-UHFFFAOYNA-N;InChIKey=OCALSPDXYQHUHA-FNORWQNLSA-N;NA;InChIKey=YVCUGZBVCHODNB-UHFFFAOYSA-N 170.1268 96.6 2;2;2;2;2;2;2;2;2;2;2;2 170.8333_30.6 23668519.1 28636636.1 23909720.7 29112029.2 4744658.6 1655355.4 6186902.8 2595985.1 2721396.8 3135134.6 2701615.5 2971988.5 4419215.2 3258991.3 2901615 2873826 2416359.3 2769040.1 3914216.3 5455830.5 2315698.6 3161586.2 6651972 5071990.7 3802823.5 12191287 22968306.3 3852430 3311987.4 4780767.9 3112333.7 3010002.3 2303526.3 2567643.4 3058916 2699378.7 2492919.8 3331497.2 2376418.4 2450883.6 2125871 2825657.7 2051476.1 2941893.8 2287868.2 3948969.5 6739781.7 3675508.3 15997542.2 14565000 18246221 23768190 4480629.9 7658911 7330245.4 2668751.7 1088850 988928.7 4514992.7 3127509.5 1326218.1 2811549 5805793.6 7846270.8 5763540.7 678613.7 4076539.9 2262101.5 10015158.2 4533697.1 3649368 5439552.5 6763598.4 1274407.1 13814292.1 10060697.7 6561489 7374043.6 4369900.3 6217069.9 3316403.7 4956571.1 5274399.3 9999989.3 8118731.4 1453221.8 4940476.1 2726110.5 2527771.3 2744682.6 3777408.1 1011961 1507474 2848780.4 2214189.8 4537640 2406082.1 34059847.4 29560830.8 24911924.7 21840579.5 24083486.7 26136274.4 6502082.2 2987551.8 3963832.2 3906129.1 5187703.1 3657837.9 2487245.5 3005449.5 3613585.7 2791008.3 5778112.8 4387255.2 5220854.6 5548463 2950511.8 3092963.4 3998098.2 2636228.7 2544697.5 2229936.2 21414555.8 5905307.2 2746497.8 1615213.5 2194785.6 3507829.3 2269520.1 4570801.1 2983007.3 2271517.7 2333226.8 3605425.3 3080460.5 2271378.1 2720189.2 4070948.3 3024080.3 5059892.4 4244385 6301887.1 3564034.3 7249370.9 2950528.6 23777136.3 33027376.9 14510369 22328202.1 23627064.8 23690586.3 4380601.4 3301876.2 2451485.9 2797292.3 2259497.9 2747539.8 2242061.3 2131460.1 3937934.9 2972506.8 2670683.2 2077698.6 2959813 3525730.5 2380019 1835940.4 4530575.3 2091138.4 3279411.6 2241142.7 4404025.8 23421124.9 22012227.2 7874075.7 5135796.8 6886185.2 3152711.7 6216826.9 4570686.4 5545561.4 1911870.8 2459298.9 3728145.2 2623295.8 2728776.5 3598804.7 5230645.1 2206499.8 2530026.4 2673575.5 3454679.4 2489608.5 2544408.9 5315318.4 25579959 15116769.1 25139619.2 16549612.7 21172854.3 27646276.7 7881998.6 2037958.2 2621262.3 5351728.9 9007567.1 2221416 4975087.8 1474024.5 389026.2 825849.6 2627998.6 2342613.5 4046090.7 6242236 2717442.8 6319018.6 6970272.4 2495594.3 3023647.4 5517444.1 16248281.6 10267254.7 3671955.6 7127809.3 7111844.8 3566245.1 4091549 1519483.7 3342037.1 2973932.7 3686741.5 3360037.1 1153308.3 2352241.2 554230.8 3287618.8 1081819.1 722714.9 2544825.9 364392.4 1178215.9 21764196.9 17950588.1 27693718.2 22570708.4 170.8333_30.6 - - - - - 170.8333 30.6 4 170.8547_29.9 1663767.8 10203933.4 7358352.8 7485498 2236425.3 1770112.6 2728539.1 2246777.8 2610570.2 2621512.5 2579611.7 2152230.7 2020888.1 2623294.4 2500147.5 2729304.6 2229605.7 2096148.9 2193374.1 2470584.3 2178349.8 2131197.8 2728396.9 2088104.8 2395134 8854325.3 8496136.7 4983904 1491008.8 2697115.1 2284278.1 2537434.4 2912085.5 2433011.5 2236356.9 2321832.9 2523927.3 2214622.3 2334399.5 2438731.3 1957826.4 2281113.4 2583151.4 2289876.4 2144965.5 2238496.5 2099115.5 1980677 8145433.6 8679266.3 6987939.4 6509860.4 3305549.2 3608167.2 2480880.8 2502069.2 2580514 2390090.8 2395790.2 1965884.6 1817312 2123525.8 3051390.3 2155026.1 2048739.1 1940002.6 2441760.6 2478671.4 1382095.1 1897712 2589747.7 3998738.7 2653071.6 2260722.7 6004648.6 4856934 2217129.3 1974018.4 2523360.2 2459637.1 2078150.4 1437785 1738755.9 2978661 2249676.2 2543293.6 2798642 2154951.1 2765210.1 4665659.1 2234633.8 2584640.3 8353432 1871330.2 3580251 2886504.8 3630174.1 11441048.6 6418364.1 10060084.6 8739023.8 5769703.7 6093298.2 2183092.6 1701883.2 1970580.7 2016550.5 2490453 1886929.6 2228455.4 1982380.8 2141318.5 2248344.9 2986846.7 1651849.6 2482088 2382784.7 2257246.2 2981642.2 2963362.8 2416846.2 1991752 2867675.5 8410817.5 2601364 2596390.5 2028715.2 2765716.4 2349999.9 2220277 3102793.4 2865324.2 2715779.3 2563074.8 2706589.8 2744131.6 2368936.2 0 1997803.5 2432741.8 2168384.8 1974268.6 2701711 2819588.9 2758409.4 2065645.2 10555033.3 8513632.9 9412857.9 8595240.9 6721071.1 7827826.9 3032217 2197988.4 2693432.9 2338016.9 2480160 2511341.1 3903217.7 1966827.1 2295668.9 2370482.9 2485824.9 2724002.2 2551255.5 1801864.6 2491801.3 2045983.5 2365516.4 2085726.3 2158634.8 2098059.4 2248450.2 6703482.2 8657809.3 2413343.7 2179038.4 2054848.7 2240398.1 2358292.8 2618104.4 2224922.1 2152268.1 2103474.3 2255866 2439175.3 2545980.3 2853390.9 2155156.7 2068987.8 2163505.5 1825919.1 2420415.5 2243215.8 2122237.6 2284901.4 8053464.6 10761748.8 8788087.8 8749422.2 6322066 7982878.8 2147870.9 2339801.1 1892698 2246482.1 2414181.3 2003355.4 2067424.9 2216563.5 2032106.6 1909452 2727374.5 2142796.8 2317590.9 1743591.9 2169466.9 1976176.3 2106886 2256918.9 2325573.5 2447305.7 6316725.4 6738674.2 2135047.2 2093129.8 2552555.2 2122013.4 2361230.1 2185470 2105903.6 5296844.3 2199433.3 2264829.9 0 2296031 2440415 2288640 2605148 2482890.1 2516058.5 2363016 2366704 8034493.2 8840184.2 10396077.8 2144751.8 170.8547_29.9 - - - - - 170.8547 29.9 4 170.8708_28.5 5168653 4022662.3 4446324.4 5205712.8 3834317.6 3155940.3 4289757.2 2863816.3 3095188.3 2895508.9 3077917 3202087.7 3123943.1 3415222.5 3494999.1 2925084 2618642.3 2562948.2 3198044.3 3031157.4 3633656.6 3820913.3 3269964 2938219 3512943.9 3365978.7 2660868.2 2793056.1 2505678.1 2544276.9 3007582.4 3028202.4 3239912.5 3026208.8 4869864.7 2529936.1 3078022.8 2815991.2 2786056.6 2669743.5 2599006 3233791 2965505.9 2575592.8 2475470.9 2471264.6 2271956.9 2515353.7 2879536.1 2857356.1 2267010.3 2800377.3 4047775.8 2341193.2 3054532.9 3767994.8 3031845 3330581.2 3058819.6 3577506 3039346.2 4008468.3 4494063.2 3583876.5 3047040.9 3220176.9 3467848 3584677.1 3430137 3234494.4 3008402.3 3312832.5 4025552.4 3935494.8 859034.7 2454869.6 2189621.2 2695268.6 3405437.4 3372894 2946850.6 2937281.3 2926694.3 4043973.8 2939883.2 2958884.6 3887225.1 3532849.2 2849173.2 3163926.3 3301531.3 2769872.8 2539505 3112673.7 3563628.8 3067082.9 3077014.5 1647600.9 1683400.1 2803235.7 4179304.5 4386544.4 1720311.8 2809400.2 2747184.3 2818344.7 2776443.9 2931595.3 2483950.4 3209461.6 3336582.1 3077466.9 3121065.8 2973747.6 2805213.1 3282673.1 3157682.5 3069871.6 3158666 3212677.9 3278015.6 3031046 3109813.5 2508263.5 2679242.6 2885456.6 4053984.8 2916371.4 3288692.8 2888138.6 3004232.6 3162933.9 2952363 2987616.6 3115972.4 2844924.7 3023349 6077276.3 2816313.2 3701417.7 3314993.1 2814318.9 3002546.5 2827680.5 3024815.4 3554129.8 1512615.6 1875847.3 0 1784530.4 1106483.6 2494982.4 3132956.6 2953097.9 5002175.7 3205882.6 3406785.5 2813018.6 3623829.6 2625157 3270954.5 3343026 3348560.8 2912401.6 3367356.8 4941222.7 3371721 2811727.6 3196148 3023914.2 2912183.8 3212787.4 2859217.7 1454865.8 2571340.9 3495064 3038341.8 3485714.1 3232364.7 3785871.7 3693044.5 3382369.3 3023430.4 3755801.9 3157863.6 2837004.5 3630235.7 3258928.9 3221712.7 2868175 2891422.7 3385916.8 2991568.6 2736615.7 2892694.4 3115608.2 1982551.8 3115628 0 4949923.6 2392232.2 2128005.5 2536922.9 3038108.5 2795989.4 3162685.7 3257011.3 2956554.9 3201553.6 2818692.9 3242487.1 2834172.6 3014773.8 2878480.2 2660892.6 3512336.4 3123017.1 3205555.3 2850501.1 2746936.2 2733222.5 3202169 3211386.4 5022812.9 3168622.6 3123091.2 2592244.4 3352112.8 3225629.5 2739760.4 3544942.6 2684739.7 3068736.9 3037328.1 5981756.7 2729917.9 2987391.2 3552113.2 3015673.3 3177763.7 3110040.2 2888109.1 3023501 2694088.4 2105602.5 2254077.6 2541070.4 170.8708_28.5 - - - - - 170.8708 28.5 4 170.8927_36.3 5084821.8 3543723.8 2384762.3 3052117.8 4626731 3739108.8 4307199.4 3296483.4 4327503.7 3502159.3 4203445.4 2779919.1 3001019.7 3282447.3 3951533 2936391.6 3570440.4 4134445.8 3652479.5 5071824 4152327.8 3665908.7 3704826.8 2930913 4852704 7862007.5 3814735.8 7691248 5563357.1 4908600.1 4115328.7 4202366.1 3736333.8 2771264.3 2971578.3 3308744 2432294.1 3779487.8 2687510.9 2993256.4 1718918.8 2475788.8 3454461.2 3848390.4 3200904.5 4207506.2 4201585.5 3250766.2 2647126.4 2799148.4 2904687.6 2473232.5 0 1986752.3 3592438.9 4158833.4 3155843.7 3633147.2 3784367.5 4872653.7 4490439.3 5117617.5 5346908.6 3392908.4 4292383.7 4052987.3 4688966.1 4383698.5 4774941.2 5439050.8 4520372.8 5946338 3447575.9 3748654.7 2290442.3 1703720 3373628.8 4051533 3975645.4 5061021.6 3817435.7 5295228.1 4606456.8 3263162.9 2652859.4 4298614.8 3290118.4 3704837.2 5110489.2 5415952.9 3692233.1 2673321.5 7383413 2777531.8 3287004 3246400.1 4495301.6 2430461.8 3069598.6 1264126.3 4356783.4 2846362.1 2330770.2 5003313.8 4574814.3 3915790.9 4169402.2 5835819.8 3944054.5 6133537.5 4288568.8 4220230.2 4902424.6 5251845.6 5599672.9 4088571.1 3235797.2 2659477 4602344.6 3660684.3 3212400.7 3613460 2594880.1 1987904 4090361.2 3396573.4 3784291.6 2401725 2888469.4 4213203.8 5026426.5 3707574.9 4162421.1 3431508.9 5208954.1 3301652.5 3378800.7 0 3365111.9 3287720.8 3363721.6 3184166.3 4703609.1 3215821.1 3949338.6 3207538.9 2626077.3 3683786 0 4346648.4 2954511.3 1747601.9 3481326 2061385.5 3958358.9 2359778.7 2170059.3 2058936.1 3093564.4 3844451.9 3843517.9 4455499.7 3986897.7 3048043.7 2248491.5 5371027.2 3481556.2 3184807.1 4319965.4 3146856.1 3582732.9 2519333.4 3957699.9 3866982 2212920.7 2479735.9 5718330.5 5549287.3 4482149.9 6209886.9 5903340.2 4632380.1 3227546.7 2663128.7 3858763.7 3072631.5 3835399.2 3439239.9 5651005.7 4750806 4338840.3 3248464.2 3692490.6 4485932.8 4959149.7 4177077 4351165.1 4714134.3 3198030.6 1743412.2 1641533.1 2666077.8 3633321.3 3889275.3 3371783.8 3183853.6 4987272.5 4603300.8 4027618.1 3746857.2 4427147.6 3629882.7 7493460.6 4504543.9 4870955 4087498.5 3841708.1 3639391 4721082.6 3562475.9 3490648.3 5569208.7 2445308.2 2532734.2 4648663 4267751.1 4384766.3 4633691 4448388.7 3752228.9 3613537.8 7344607.7 3044418.5 3681294.7 0 3236848.9 3616822.6 3564240.5 3319577.9 3847421.2 4295798.8 2945428.4 2545308.4 2257627.1 2233526.2 3146180.1 2774270.4 170.8927_36.3 - - - - - 170.8927 36.3 4 170.8959_36.3 0 0 0 0 3583176.2 1610555.6 879217.9 4152849.8 6004978.9 5081394.2 0 653960.7 4252090.6 0 798914.1 1203657 1616957.9 6061206.3 0 8221908.5 390707.5 0 638952.4 0 596778 0 0 2690486 1572105.1 0 906037.7 5144830 0 0 1971106.2 0 0 0 398589.4 5017676.7 1047749.8 1039213.6 721266.4 3151734.3 2649082.6 982652.3 856186.9 2218137.6 0 0 0 0 0 0 876543.8 8067375.4 1502828 4945167.9 2473147.7 2866507.5 3053119.1 0 2560292.8 594490.2 636203.9 1675743.8 0 361351 6787616.6 2138024.3 900093.5 2780989.8 1795601.4 1225206.6 0 0 311449.2 1196959.5 853000.7 4016148.1 0 1811767.9 4552880.3 4856832.3 689847.3 1051923.8 3268197.3 4748045.6 2446481 1387256.6 607598.5 0 2393191 391118.5 68293 2203225 5610695.2 0 0 0 0 0 0 1787437.8 1669991.6 1981444.3 1383012 5822343.1 1374055.5 1756314.7 1257525.1 2949604.8 1645435.9 1527376.9 0 1219933.6 0 0 3397353.9 1470991 1147382.6 0 2102730.5 0 2497680.8 10213081 1228060.1 1771940.3 0 1468694.6 1240233 0 1010924.3 1274055.6 1126234.9 0 1309496.5 0 1289202.7 1100176.4 2485665.4 0 6813896.7 1349815.8 2164999.8 9433106.4 0 0 0 0 0 0 1154472.8 0 4345528 1179555.5 0 1360676.8 897889.9 537897.3 2696465.1 4913740.3 0 1219669.4 0 4092837.6 2944550 1268310.9 0 557371.5 1136183.2 870031 1075118.2 0 0 0 0 2115640.9 1376774.9 986842.3 0 0 0 2775893.2 8136845.7 1349197.2 368034.8 1453647.7 2082767.8 4221269.9 6164336.6 997989.7 1217965.7 7295945.5 2568422.7 0 0 0 0 0 0 0 865349.2 1425204.4 1212710.8 940400.4 2134996.2 2295827.9 723026.9 0 3579040.1 3504816.5 1925678.5 1825388.7 0 1522468.1 716880.2 1334049.5 2239745.8 0 2637760.9 1788534.7 0 0 1465618 3704210.1 0 1280862.4 0 6615723 0 11045492.9 654594.1 0 0 970014.2 2830126.4 1353949.8 0 2695923.4 987417.5 885914.2 7162973 0 0 0 0 170.8959_36.3 - - - - - 170.8959 36.3 4 170.9022_46.9 0 3681059.9 2149542.8 2255780.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425803.4 1826070.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1137208.8 1547024.7 4071990 4898715.1 3151469.2 1563989.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1523047.1 1554359.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341757.6 1207305.9 3303032.1 3060807.5 1195114.7 1046304.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614780.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3657386.1 0 0 4410229.2 1053371.5 4102364.5 2239950.3 947150.9 984418.1 134803.4 0 0 0 0 0 0 1695173.6 0 0 3119326.1 4580830.1 0 0 0 0 0 0 370483 0 0 582382.1 808093.8 0 6461079.5 0 3968766.1 0 0 0 0 0 0 0 0 0 0 4739431.1 1715260.2 0 0 0 0 5801720.6 1408058.3 1259273.1 4172113.4 2033000.4 1978602.1 1762416.4 0 0 0 0 6900539 291566 0 5031109.7 0 0 0 0 0 0 0 0 0 0 0 0 1772861.6 3722101.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168367.7 1393403 3863662.1 0 170.9022_46.9 - - - - - 170.9022 46.9 4 170.9443_24 139550971.1 66137749.7 92609854.5 94530401.2 121882607.6 108037416.3 110023309.3 103046746.6 107494195.2 95884268.3 115795253.8 122558720.9 114481952.6 107725446 114454375.2 113379369.5 117652872.5 102602028.1 103255443.6 107931934.1 122851124.9 111823095.2 110289029.2 122802877.4 116349365.2 84730935.9 89066573.3 99941312.7 118116605.2 110920627.6 117717740.2 109414141.4 120148934.2 110021515 59154350.8 115077932 110960740.5 116909037.7 112010509.2 112165501.4 111232991.4 111540139.5 110093259 117429165.1 106791042.1 113344572.7 114215843.4 113018654.8 89335728.1 86640236.1 64456111.6 62815830.1 83865524.7 74317521.9 106651339.1 115763737.3 120375264.8 117001888.1 117782455.3 108294832.4 114848959.8 101155843.1 115674667.8 109577852.8 115778401.1 108326400.8 114430482.9 121301699.8 120674467.1 107998272.6 100500049.1 108735493.2 111636131.8 117324440.2 73696561.1 81581268.6 116060910.8 117880062.6 112769171.1 106987414.1 117166061 126190999.1 114481809.4 121266299.7 119593975.1 111915441.4 118060806.2 109937315.7 107900213.6 109533092.4 115244950.4 112423020.8 96753784 117478289.8 115487232.4 111463235.7 108997292.4 86159107.7 85778405.2 60044274.2 84763797.2 91912579.1 91977119.3 111767036.9 114920908.5 114912157.7 110601502 109038117.9 113040028.4 104332838.9 110338538.6 113078357 113075118.6 110375132.1 110457710.2 116430525.9 119191882.8 120582455.7 109494912.6 107399895.6 111565800.1 116195678.2 111938495.9 99278176.8 113508252.9 113913167.1 81746679.1 116262607.3 118145768.1 110789710.3 111799999 110444997.6 110178495 109387407.6 113840320.9 111412437.4 116412053.1 57676025.7 114662282.4 116144160.2 118470278.9 112647682.9 112595757.9 115654559.2 114782205.9 116664024 95635317.3 101825111.8 82904940.5 68909221.4 88471983.9 87390566.5 112755319.4 118075520.7 65557182.8 108600768.5 112504023.7 111370109.7 106122041.6 112631817.5 105716794.6 111721462.1 117588073.1 117111993.8 115732372.9 74947719.9 110726330.3 116685410.5 118812131.5 126396775.6 118585425.3 119349356.5 121032585.6 99075772.2 90197312.6 116512223.4 118856028.5 113927467.8 111112017.7 113878929 113747404 108076417.6 114336576.3 115041794.4 107464899.4 110266047.9 115612751.1 103747179 120090825.8 121472491.4 117172623.4 120765329.7 110380786.1 116786717.7 115279510.9 117384435.6 94188858.7 58099042.3 71529508.1 68213855.7 87214585.5 88707088.2 118083312.9 119346165.8 116377617.8 108226554 111842534.4 118956887.8 117803370.8 118739343.7 116468027 116470466.9 114302703.6 115735487.7 115009733 118725345.2 111049939.3 113991648.4 114776470.9 115531315.2 113088299.6 113878242.9 90288382.9 85031846.5 113482135.4 113421184.2 116035526.8 115567292.8 118102151.3 118806765.3 116707504.2 100591265.3 112859418.2 114403973.7 37512222.8 114399951.9 111651821.8 111293234.9 116159134.3 117742708.8 114381161.1 110505751.3 110794528.2 92701242.8 90659023.7 74719250.6 111508324.4 170.9443_24 C14453;C14839;C14840;C14841 4-Bromophenol;Bromobenzene-34-oxide;Bromobenzene-34-epoxide;Bromobenzene-23-oxide;Bromobenzene-23-epoxide;2-Bromophenol;o-Bromophenol M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N 170.9443 24 3;3;3;3 171.007_44.1 1058473.2 2975790.5 1571170.1 827345.9 806374.8 780410 879541.7 755243.4 778957.4 822432.5 0 1020819.5 969376.1 517062.4 814519.8 2524388.2 963949 3686398 0 3641171.1 1735787.4 859309.2 965034.9 1793357.9 972268.6 788655.6 1414444.1 4259090.1 1222798.1 0 1692400.7 995645.6 4115269.5 1730526.3 772091.7 0 2527232.5 1881132.8 1177339.4 1153305.1 1739611.9 1332570.6 1244511.8 1360665.7 656430 858180.3 1436069.1 536069.3 744318 1690258.1 4135322.8 3092803.4 1158719.8 0 1868144.5 1306640.1 1791605.1 1005717.4 770093.2 452452.9 833147.6 1449565.7 1881410.6 1393629.4 675114.3 1254659.2 580914.4 1149340.2 1565263.6 974278.8 1516146 1609111.3 658906.8 1005275.3 4267703.3 0 2131099.3 179054.9 2540837.6 960465.2 628334 978950.7 1866233.8 1424023.7 2648217.7 944669.2 3965763.9 519975.9 1804623.7 1167194.8 1259560.7 440867.4 712493.5 3357031.2 695593.5 1689614.6 2715547.1 0 0 3127398.9 3196985.6 0 609105.3 1642197.6 1061579 1509278.4 319734.3 2867178.8 1343912.4 1139963.2 1594033.6 945298.8 1801764 1091969.6 0 1215756.5 0 0 3775915.7 2022226.4 1251361.2 822933.1 806918.7 285638.5 1819259.3 2305222.2 665866.3 0 0 4562988.6 1001437.7 2470130.3 783962.8 2142943.8 1352197.1 0 958780.9 0 1177780.9 1222144.1 1464865.3 1898754.1 110974.3 1454126.9 0 1535097.8 0 0 3226420.4 1617197.3 0 0 1504219.7 0 751180.6 0 0 0 0 1226488.3 2001253.5 2047884.3 921832.6 2822448.2 81778.4 0 696315.3 2480366.1 0 215853.2 626294.1 1535729.2 3397372 0 0 0 0 1458603.5 867404.8 2029943.6 0 549334.9 1219711.6 1507740.7 4969373.5 1330262.7 1644611.4 0 1369490.6 1151997.3 0 1322217 0 3614904.5 880724.2 1159719.5 0 581976.4 2389594.8 2569502.4 0 0 2684500.1 812150.3 1521380.9 1668809.8 2137734.6 109428.2 535963.4 0 1192743.6 511859.8 1473529.8 1283524.9 1326704.9 1159732.8 1215033.2 1728234.9 1762366.2 1661203.1 979552.7 826618.3 785950.8 6055560.9 795690.1 1796513.7 0 828000 1218164.8 837537.4 1429308.5 914627.2 1966375.9 1574548.8 560730.4 1576981 0 756176.4 0 1161653.9 1273959.6 2360107.2 3153488.1 0 0 3315093.7 2041723.2 171.007_44.1 C00093;C00623;C02979;C03189 sn-Glycerol 3-phosphate;Glycerophosphoric acid;D-Glycerol 1-phosphate;sn-Glycerol 1-phosphate;sn-Gro-1-P;L-Glycerol 1-phosphate;Glycerol 2-phosphate;beta-Glycerophosphoric acid;DL-Glycerol 1-phosphate;Glycerol 1-phosphate;Glycerol-3-phosphate;rac-Glycerol 1-phosphate;DL-Glyceryl 1-phosphate;DL-Glycerol 3-phosphate M-H;M-H;M-H;M-H Multiple InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N;NA;InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N;NA 171.007 44.1 3;3;3;3 171.0276_20 14765504.7 9840174.3 10999965.8 10821399 15783915.6 12017212.7 11123978.6 12894798.6 23454345.6 82669896.7 22767046.5 14555719.2 14793824.5 11348579.3 15155268.3 12193937.2 13024086.8 16197576.6 50707673.8 14520479.9 47597885.4 15367073.6 10057966.2 13371423.4 12073717.6 10704374.9 10580179 44211358.7 15418766.3 24143373.5 14434958.8 13340161.7 13993957.5 52974019 9439190.7 13188236.4 12169725.6 10421954.9 12248257.2 16994778.3 9257775.3 14237361.7 15554274.6 15184487 87514343.8 11399307 12415171.9 11956028.4 10901789 10631967.6 9693600.4 5874598.2 11793350.8 9656021.7 30797672.4 6640548.1 30701962 20238957.5 18349812.8 13686764.1 11720719.9 38529018.7 4961481.9 20452226.3 13100343.3 42590832.9 4325107 15872767.8 34788697.1 67644138.1 30536470.8 21369354.3 16106046.9 47701860.1 7196309.8 9889962.4 14582434.2 27085450.2 5045211 36759948.6 11389786.7 25246401.8 23143827.3 12523529.8 22841983.8 0 28115832 13725974.2 10232774.1 25948011.7 6325465.2 7358469.9 4575207.3 38554478.7 15573839.5 0 31784224.5 3894303.3 4993948.3 2021211.6 7735732.1 8354287.3 8827898 11221386 37594384.5 17687914.6 36662956.1 7300999.7 19913093.9 21051556.9 20652713.6 13130345.4 23379005.7 11741506.4 91409251 34347581.8 18571253.4 12646277.4 16588139 10782134.7 5800471.2 13952155.4 11655137.3 8268057.3 54724126.3 24636500.2 9399067.3 8322579.8 40358788.9 12400388.6 7411163 44112171.3 12819053.4 13754172.9 7285409.2 16732787.9 23598280.5 7219151.8 8955444.7 15442135.6 12065252.3 49381631.5 5872325.3 8202370.2 14269956 23600249.8 12165501.3 13730654.2 9957010.4 5229889.1 5998931.1 1860704.5 17267876.6 12221611.9 18024715.8 8663808.6 4511619.8 8618643.4 7729629 9208138.8 12393600 16217620.6 16996389.7 36815732.7 21720681.3 39936278.8 20114283.9 9459704.5 6612981.7 6052288.5 29669170.4 14435086.1 14161239.5 9679407.7 4886847.2 24297139.8 29311340 11372201.3 82237226.7 14743887.3 7796670.9 38998469.5 9714191.4 42830347.9 18022755 11197897.7 29541538.8 18189265.7 65246277.8 22651580.1 10741760 13470144.6 17552546.6 21231533.8 43831687 12367385 9594000.8 4159404.1 6434172.7 5096981.1 6692141 6140468.2 27546477.9 12238361.5 19922113.3 16188949.9 19875678.9 23320215.1 25789936.7 5257267.4 10628912.5 11902605.2 24159134.8 13307241.3 12244088 18452317.4 53292258.5 42116181.3 12721614.4 22056416.1 47452246.5 27779064.4 7677918.9 7485919.6 17065486.7 23556316.4 67502202.5 11109935.5 27226827.3 15630524.5 69684262.4 12902429.8 9198071.9 14710810.4 0 22197966.1 2778020.3 26551916.9 16869157.7 15087883.4 4021491.5 6723075.3 17423724.5 4141756.5 5994979.4 4659012.7 15465042.9 171.0276_20 C08241;C18496 Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate;Lepidimoide;Oxadiazon M-2H;M-2H Multiple NA;NA 171.0276 20 4;4 171.0296_131.8 511059.2 381789.9 443598.3 376447.9 451523.4 439981.8 457725.9 728509.6 498011.4 0 568282.2 240743.7 597841 493706.2 428788.2 393442.3 667463.2 691552.3 468659.1 453269.3 549904.4 352195.1 375507.4 540317.4 462579.7 298479.2 216117.6 518397.1 413572.8 424931.1 270665.7 484375.4 279735.5 329949.8 407209.3 493482.7 577489.2 637877 277397.8 534957.5 641358.5 639898.9 560326.7 398975.9 0 358418.5 667793.4 324784.4 415259.3 234841.6 692736.8 267258.9 150744 493016.5 606312.9 471242.4 231878.6 427132 465505.6 584407.9 490424.5 563693.2 293840.8 772443.5 432176.3 561727 565798.9 389299.4 624350.4 485518.8 576964.5 516858.1 331865.8 373197.6 321426.7 453456.6 498776.8 450395 460865.7 631839.2 539553.1 701534.1 321329.9 419107.6 530494.7 319140.7 225254.9 576248.5 608473.1 412851.7 442526 651783.7 556262.6 465506.2 519681.2 562172 555933.2 319402.3 310879.8 362614.1 581649.8 230061.9 402318.7 486558.5 442276.9 447163.1 486827.9 639669.1 556511 515742.8 413584.2 686512.4 775829.3 159009 379236.7 138638.3 589746.9 517141.6 559470.5 658409.8 466512.2 426032 412357.5 420915.3 363440.5 576464.5 506882.6 494490.7 374087.7 383684.7 483830.8 516606 336719.4 495586.4 613403.7 556057 720971.7 361023.9 473717.5 427787.4 640671.4 375161.1 413881.6 362975.8 395519.1 503178.6 338258.2 394289.7 418750.8 554280.3 386870.5 313001.2 535458.1 376711 407462.1 506404.8 589588.1 603136.7 446775.6 512591.8 512729.9 644774 294600.5 533166.5 339361.4 308348.5 451821.1 640362.7 379454.4 370947 397558.2 692629.2 582428.2 291762 413089.1 770321.7 343157.4 478371.5 573978.9 325500.9 434193.6 448730.8 523740 390366.2 619517.6 507271.8 193681.8 435453 437467.4 489165.2 380567.2 240418.4 520284.2 792008 646770.1 598441 280214.3 358197 323246.2 288174.8 155960.7 350337 390239.7 273744.9 489900.6 704901.9 596882.4 477328.4 308267.1 713308.2 511225.4 494461.6 545052.2 347714.2 607611.2 589903.3 705360.3 605759.4 482167 463930.8 455228 302548.3 445675 314460.4 515645.8 438060.2 564740.6 494557.2 453825.9 491072.1 374339.6 485235.4 361238.5 587825 304635 643084.8 485460.1 311150.2 753472.1 612520.6 322147.9 577210.1 394956 275597.3 441840.5 429095 436237.8 171.0296_131.8 C02637;C02652;C03063;C05600;C07478;C07479;C18306;C18318 3-Dehydroshikimate;5-Dehydroshikimate;2-Oxohept-3-enedioate;2-Oxohept-3-ene-17-dioate;2-Hydroxyhepta-24-dienedioate;2-Hydroxyhepta-24-diene-17-dioate;2-Hydroxy-5-methyl-ciscis-muconate;2-Oxo-5-methyl-cis-muconate;5-Methylmaleylacetate;ciscis-24-Dihydroxy-5-methyl-6-oxo-24-hexadienoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 171.0296 131.8 3;3;3;3;3;3;3;3 171.0412_105.1 6610080 3526186 2244950.6 2001379.9 6081520.4 2262369.6 4341632 3517642 1494708.7 1803286.4 4171651.6 2592094.8 4638411.4 4597184.9 2077110.3 2096743.4 6185437.5 4360609.1 5617499.4 6050239 2132997.3 3502415.6 6064274.7 2948704.4 4377995.8 2875774.7 2707564.6 5782312.4 4614485.6 5563555.8 4740356.3 5101984.3 4409927.2 4946873.7 6292917.1 4425438.6 4099898.4 6488346.6 2787665.9 4869466.3 2268853.6 4499581.6 4249831 8269292.4 7838836.2 4995783.2 6283713.6 3620667.7 5773795.3 4385019.9 1785614.7 3472634.2 0 0 4937691 3197473.1 3338393.2 5414287.9 0 5622799.7 2847962.5 5515985.3 3236667.8 5042999.4 5282838.8 3588413 3285072.4 3746762 4304667.9 5792098.6 5522951.3 5369829.8 3726522.8 3391280 214428.5 170931.6 3795427.2 0 3278024.3 6118596.2 5362808.5 2980746 6010724.2 6944803.5 3670848.2 5883525.7 5824267.1 6205180.8 1421713.1 6447455.7 5737748.7 6014236.4 4642131.3 3860214.8 4108514.2 5968099.4 6262620.1 3689337.1 1350174.7 6301833.2 3795395.6 557083.8 585410.8 5163837.4 5118719.5 5118825.3 2996595.8 3732014.1 5548371.2 2930109.7 5417525.1 3510345.7 5660963 5746378 5532919.5 4801547.2 3865326.2 1743330.7 5920360.9 3905071.5 5373552.4 5330908.4 6160928.7 1657488.5 3865024.4 6260907.4 4977981.7 2559144.8 5615358.9 6406468.5 6310558.7 6290176 4456908.2 1819413 6790717.5 4809620 6634657.3 2741035 6520965.8 5927152.8 2647962.3 6578973.6 4473143.1 2687172.7 4130756.1 5916100 1547893.4 53037.4 1055928.6 0 82132.1 27878 5525764.4 4070072.2 5923397.7 0 5105623.2 5544282.5 5929506.4 5293327.7 3547033.9 3636622.9 4900407.5 5547738.2 5029955 3905285.5 5815499.8 5113538.8 5673531.2 5661426.3 3841728.2 2105654.7 5861892.9 264637.8 45318.6 5310454.4 5741259.7 5539696.8 5601932.4 5653768.2 5579542.7 5685711.4 5891963.9 5614819 5703210.1 5967640.4 5566155 3847474.4 5843398.6 5950114.9 6182500.7 3102991.6 3600339.1 3964372.2 3812729 2543184 406064 72666.9 5594265.3 0 1043711.8 1108085.4 5776520 0 0 6012687.2 2623953.4 0 0 0 3460978.4 4276764.6 3449014.9 3393832.3 3624211.9 0 4402044 3534857.9 6249216.8 6326392 6336257.9 3669731.3 1064587 0 0 5897386.7 0 0 0 0 0 5462378.3 0 5775436.7 4994851.7 5206375.4 3984484 6163235.9 5046695.1 7158082.8 0 6947094.9 0 1043693.1 1083126.7 0 6998008.1 171.0412_105.1 C05565;C13739 Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M-H;M-H Multiple InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA 171.0412 105.1 3;3 171.0412_187.8 9032152.7 3528684.8 4119766.3 3729415.4 2406890.5 4921932.7 2951772.3 4032226.6 2745436.8 3768919 0 4064733.8 5240569.2 4271047.7 4381896 3861242.4 3653067.3 1953790.8 3302202.6 0 5012774.5 3298333.6 3250616.4 3807560.2 5218481 5122998.8 3957805.1 4209352.1 2197297.5 0 5665967.7 4359170.5 4940948.2 4191650.1 5488619.9 3424201 1828676.4 3165041.2 4367183.2 0 0 4696219.1 5588016.7 0 0 0 4281169.7 6428295.6 7091476.6 4551546.7 5466304.2 4454460.3 4780109 4256753.2 1897678.9 3576226.2 3113976.9 5523347 3830324.7 4682052.9 3726944.7 0 3146135.4 5208665.3 2633702.7 2806183.3 5488687.8 5544130.2 3983868.2 5893781.3 0 5488936.6 4075070.4 3457381.5 3584520.5 2690799.1 3407517.6 3907570.6 3234277.2 3279768.8 5643345.5 3837643.3 4423976.5 7023980.1 5955255.6 5983423.2 5984812.6 1014573.9 6375549.6 2137690.8 4263965.4 6167065.2 2656423.7 2582207.5 4316374.4 2776757.3 6492233.4 5607158 5765423.3 6381495.8 2432410.2 4002935.6 3430739 2373636.5 5031024.3 4310830.8 4358599 5532184.9 4221565.7 4184997.6 2598600.8 5373059.3 2699454.4 2583100.4 2987906.2 5522337.9 5790822.5 1075546.4 5706141.5 5828877 3784318.1 3739022.1 4272980.5 3585583 2430539 6025566.3 4353114.9 5658997.7 2984498.9 4337263.3 6034753.8 3499381 2034923.6 0 6439128.5 1743127.8 2873425.7 6677946.2 4394406.9 4740506.5 5257045.4 0 6572474.1 4446541.3 6026291.7 5702553.1 4900148.6 5115007.1 3348381.4 5052062.8 3082824 3750950.4 5594918.8 4200240.2 3569183.9 3189809.5 600809.9 4056612.7 4207924.9 5512538.5 5612569.6 3533923.4 1347306 4243256.1 1311041.2 4041431.4 4834874.6 4333541.6 2932974.5 5945821.9 6047652.7 3754487 6031067.4 5193436.7 4022772 0 5890107.5 5757534 5830736 5810182.5 5797204.9 5931746.3 6250923.4 1494802.6 4616403.1 3490858.7 0 0 6059901.8 2851007.2 6397514.4 6451275.5 2588924.8 6339801.1 3312118.7 3725756 2985492.2 5528884.7 4079881.2 3242270.3 3067202.6 3332732.2 5444489.1 5608301 1969693.9 5670036.5 3722337 5577853.8 4153726.2 5651141.1 3664338.8 5568583.1 4928319.5 3649603.1 3884284.1 5866489.1 4095317 3738071.9 4347595.9 882399.6 6253312.7 2364749.8 5348768.3 3188235.3 3808666.8 4645483.3 1700090.1 6450361.4 6626726.5 6306676.6 4204224.9 3388604 2062532.9 3259498.3 4625301.6 1324877.2 7137571 4837674.8 6486311.3 4550176.2 4600458.3 5021838.9 4424175.4 6032471.2 4520599.9 4551366.3 6969624.8 171.0412_187.8 C05565;C13739 Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M-H;M-H Multiple InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA 171.0412 187.8 3;3 171.0663_295.9 1947242.3 991398.7 698101.9 902217.8 261733.2 611890.8 562641.4 520180.6 734768.2 899240.5 1187982.5 479698.7 1030308.9 273145.5 868506.2 639406.2 675457 888349.1 909019.2 860780 719027.1 791289.8 884588.1 463115.3 783833 59561.7 461394.8 578686.6 1347014.8 676603 1040294.5 590401.1 757802.5 871191.7 681709.9 1205861.9 756084.8 357532.5 232405.2 511296 236936.4 189256.4 539186.9 817568.6 840022.5 1332732.7 443841.2 383022 173961.4 1231214.3 292516.1 461285.5 677744.2 820645.3 1040216.5 1649897.5 973151.8 1122385.5 402277.1 582995.6 336522.8 339653.6 595929.1 335859.6 923662.2 483537.9 546928.2 903617.2 585421.7 896709.7 1287533.2 1762830 513271.8 269954.4 474044.1 442619.7 620975.3 485763.2 332408.3 871283.2 510674.7 400704.8 869517.2 1071469.1 1154323.7 353249.5 1199258.7 385447.4 647997.9 600056.5 489075.3 898648.5 257066 239334.2 396113.6 1130923.8 710038.5 709153 754566 498685.6 326690.2 1198029 349532.4 606125.4 820028.5 1114611.6 1063883.6 769509.7 1041070.9 611600.4 344491.7 1017566.9 1665012.2 715661 685726.2 271730.4 468174.9 432649 381357.4 1596290.3 357321 615814.6 464679.9 705207.9 525340.5 491685.6 626944.6 1050932.5 1584075.6 872191.7 263442.1 305296.7 355598.9 827960.8 405513.5 388167.8 516568.1 761601.7 1066476.6 305153.1 461028.8 941004.2 306412.2 518273.1 460905.5 1028606.7 608936.4 747720.3 611717 394568.3 458055.3 1418447.4 542667.9 408706.9 468226.3 436317.4 733151.7 488973.7 535638.4 557572.5 330687.9 473364.7 336104.5 381847 1279257.9 488087.4 885256.6 435118 824065.2 2164899 648114.8 698332.6 605095.5 900189.3 664038.7 591463.8 459130.9 764820.8 1078192.6 600492.6 529093.6 1076525.5 376298.4 680692.9 723710.9 1359947 557876.5 1003428.6 899840.4 385682.9 354929.5 694265.9 1087160.4 478704 317153.2 1567556 618948.3 519486.5 987731 513631.7 695436.5 371911.4 1219229.8 429312.3 441962 2258672.1 750314.1 546025.8 974779.2 826728.7 699802.6 859808.8 750009.6 563936.3 740161 1314298.6 780629.4 252082.4 975869.9 617978.5 497639.5 358001.9 467702.5 943183.3 975948.6 884067.7 640695.1 557767 504868.6 222882 1274644.1 1034455.2 504231.4 770337 422610.5 782310.5 541193.4 494944.2 278658 1327488.2 90930.1 1140916.8 534790.4 748194.8 733191.6 373334.4 637424.3 171.0663_295.9 - - - - - 171.0663 295.9 4 171.0664_168.9 1302845.7 1411994.1 1191788.1 1218858.6 982659.3 1113526.7 339826.5 801041.5 656031.2 1027252 1566803.1 906295.7 1009696.9 1384467.8 1009389.6 1327954.4 1439203.3 758138.7 807914.2 945506.2 793216 1179838 792597.1 1309715.9 928351 726076.6 855312.2 1109304.7 683406.5 748674.5 283644.8 740420.1 1446592.1 882163.2 1088048.4 630946.1 984184.9 973788.5 896337.7 293457.2 818658.9 309228.1 1627287.9 1031763.8 1056548.9 699492.3 386798.4 824866.2 1583528 1295637.9 1383038.7 1380960.1 326175 666914.6 277046 1337245.7 1191903.9 701402.4 1030487.6 278715.9 1130604 1255586.6 1167525.2 576276.9 816033.7 1147886.8 1073004.9 1268512.6 765707.3 652772.7 1302450.2 373877.7 1156707.3 504399.9 791040.9 840633.6 779928.7 716476.3 1330797.2 1018848.5 723412 1452208.2 690352.9 1074616.3 866162 374679.7 908890.9 1396664.1 833253.4 1487644.7 1315393.8 1066455.9 1343779.6 1270257.4 1362348.1 863823.9 1431911.6 1330781.3 964248.5 922749.3 958881 1455726.6 937567.3 1140384.3 638159.8 653379.6 998556.1 1033881.8 1138584 780173.2 662488.1 871086.8 1012170.2 523325.6 1034108.2 1139255.1 587165.6 1908781.4 809050.3 963952.5 534420 778798.6 890377 1147858 1213116.2 1066282.7 1371211.5 607167.9 1552577.7 756175 1203981.8 1553513.8 787395 1002093.5 1187455.5 1013591.6 509606.4 2086836.2 217657.9 707960.5 829145.5 1075502.4 617726.9 798614 860700.5 957330.4 680968.1 1057424.8 1395006.8 1225912.4 1221967.1 689985 544471.7 436176.6 1279704.8 924143.8 354921.1 967414.6 1542921.7 1022970.1 1261353.9 1111816.1 944099.1 593741.8 814459.2 1709349.3 1106974.9 629479.4 818889.2 733500.1 502037.5 912220.6 1438736.3 1480574.7 768568.3 831453.2 1059825.3 522832.1 836209.9 911503.5 925607.3 1108964.4 624964.4 839223.2 1316388.3 1130723.4 429829.8 319219.9 1118964.7 995666.7 1398991 1588260 1314625 606572.4 1254875.8 1291858.5 1111001.8 1684023.5 804229.9 1146336.7 860662.9 1185162.2 234077.8 736801.1 396910.2 1499989.2 1101612 1272488.8 167750.8 1213890.3 1329038.6 969653.8 1240126.9 1145836.1 1353150.1 1685371.6 1060377.9 582788.4 962783.4 982317.4 729580.8 237452.2 1123804.5 1227254.8 1407666.2 718320.2 956994.7 1121842.9 1075325.1 674628.7 1104307.5 342461.4 861538.5 1191976.7 1094588.7 711223.2 1532259.9 729316.5 789496.4 774505.4 1338975.1 1284865.3 695330 1424962.9 1188320.8 812516.3 698848.6 171.0664_168.9 - - - - - 171.0664 168.9 4 171.0772_59 1872569 567742.9 3931027.4 4313687.6 571398.7 692908.9 0 0 0 41675 0 0 823519 37506.2 792796.8 0 0 0 0 0 11328 909237.2 761048.4 1290426.6 984182.1 4496005.6 4743145.8 0 789786.3 0 806937.3 0 413624.8 226584.8 0 1126854.5 0 0 0 487633.2 808448.2 0 0 0 0 1229596.2 0 0 4204537 4163363.5 789466.3 1080902 5363095.2 5023895.8 205503.1 0 202529.6 132468.5 0 0 0 98359 574144.5 0 0 344030.2 162664.8 363012.9 37960.5 330011.6 0 39501.9 41188.2 0 4298605.6 4358292.1 588242.8 0 39307.9 0 40477.6 387949 662328.3 161639 0 61698.2 214740.8 452306.2 1181338 0 621635.4 291045 0 38106.7 1011153.9 38590.5 705257.3 3457136.3 3599495 724688.7 604227.2 3277715.1 3291221.2 0 0 22964.1 4994.7 93921.2 638897.1 0 0 743160.9 407412.5 69748.7 0 0 0 0 0 28579.5 0 0 0 4198150.6 105905 1291977.5 1202353.3 0 993989.9 999761.9 696942.4 572992.7 0 0 0 0 733738.6 45866.8 0 0 927253.5 1174550 603666.6 0 0 1047600.1 5293885.9 5463805.8 888335.6 0 540669.5 293016.7 0 0 0 0 0 0 0 993587.9 0 0 0 0 0 24471276.9 21777.3 0 0 0 0 0 0 444347.5 322978.3 0 0 773638.1 0 0 0 17084547.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758926.5 374322.3 0 251546.5 3705909.3 3689414.1 0 0 727767.4 3012353.1 0 0 533318.4 2804556.8 0 0 0 0 0 0 0 0 4004325.7 0 0 0 3026521.3 3025710 0 0 1965978.7 1052893.8 0 0 0 0 3527959.5 0 1161106.3 0 0 0 0 1044366.1 0 0 942150.2 2689358.4 2663361.4 30857.2 1673249.1 171.0772_59 C00666;C00680 LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid;meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate M-H2O-H;M-H2O-H Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;NA 171.0772 59 4;4 171.0815_50 0 0 1882452.1 1712820.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1946998 2095452.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1855202.7 1888019.4 0 0 1654140.7 1839908.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1720575.1 1723733.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553891.9 1577053.5 0 0 1619809.8 1684854.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1610491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2086287.7 2088275.1 0 0 1708551.4 1349354.1 0 0 0 0 0 0 0 508994.1 0 0 0 0 0 4023825.3 0 0 0 0 0 0 0 1636558.1 1451249.1 0 0 533861.1 0 0 0 1696459.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2018965.3 2028627 0 0 2222788 2056542.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231189.7 0 0 0 1944632.8 1878312.6 0 0 0 0 0 0 0 0 235815.3 0 0 0 0 0 0 0 0 0 0 2088969.1 1957721.6 0 1686016.2 171.0815_50 C16928 Capillone;1-Phenyl-24-hexadiene-1-one M-H Unique NA 171.0815 50 3 171.0982_120 0 0 27195 20102 0 34520.5 0 0 20057.4 147329.2 181667.2 0 5052.6 0 0 0 0 396975.4 191215.1 44596.5 51072.1 39164.9 0 9603.7 246762.8 28313.9 31776.7 240063.2 65103.6 40761.6 0 7615.3 81181.4 435632.5 42398.1 0 24652.4 41150.9 124559 20787.4 0 238751.7 104257.4 54007.3 39718.3 152924 0 5874.3 32585.1 1555375.4 140050 47134.4 54850.1 49842 80418.9 50765.7 46260.8 49983.3 0 61846.4 79311.9 102324.7 51891.2 81708.6 82776 53938.5 0 0 96023.7 0 106141.4 58336.3 0 46711.9 52659.6 54590.9 0 44483.1 2865852.5 53393.5 99626.5 64372.1 70257.6 0 0 180229 44321.2 45327.6 54088.8 0 55981.8 0 53583.4 0 0 0 59031.8 49215.2 52306.9 0 23930.5 7681.5 11236.5 1110681.2 23813.6 2480823.4 8527.8 35235.9 8241 13229.3 0 328192.3 0 0 36804.9 0 33237.6 0 3505.4 0 0 5090.9 2094.8 10809.2 0 8840.1 0 0 0 223528.1 0 35856 13648.7 12005.6 13941.1 219817.4 0 0 0 146475.7 0 23557.6 1419.6 0 3856.3 19033.9 16698.9 32505.9 11167.9 0 0 154946.7 0 0 0 626619.1 0 0 0 0 0 339583.2 0 0 0 203578.8 909383.5 0 67856 262649.8 0 0 0 445092.6 29375.4 0 0 0 961464.9 0 70309.8 0 0 0 0 0 19836.4 0 0 0 0 98476.8 722763.6 0 0 0 0 0 409816.4 0 0 601360.5 0 0 0 0 0 400465.1 0 18277.6 0 53732.3 2578.8 0 0 0 0 0 0 0 0 505774.9 0 0 0 0 0 0 0 0 87436.6 30922.7 705235.2 195331.2 0 0 0 0 0 0 0 0 0 0 0 1090791.4 921962.9 171.0982_120 C07851 Oxyphencyclimine M-2H Unique InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N 171.0982 120 4 171.1027_294.4 1527746.6 198660.1 3454850.1 1633827.5 2666749.9 1075872.4 1626269.8 1282452.9 2669458.8 3440511.1 5316895.2 2010247 1847496.6 1187885 4246856.9 2843358.7 3764098.9 2508894.5 5164091.1 4266555.8 2860395 1102063.4 1768245.4 1717074.5 1075010.3 3552135.6 3629154.4 3105460.3 3402641.6 4048727 4047860.8 1030627 4153835.3 4330590 3449858 994754.8 1735787.4 0 2197606.8 1684775.4 2854973 3401990 4209313.4 5118657.3 3144870.6 2496200.1 1312121.9 2900928.8 2346823.2 1457262.8 2053519.3 1891954 1870668.4 2197532.4 2638846.7 4158173.5 2060379.6 2893418.4 2800474.4 2943480 1770982.4 3023119.3 1547344.6 2218685.4 1788118.4 2542417.7 1522668.5 2337756.6 4970807.7 459071.6 2026364.8 2696208.3 3317948 3779014 2746690.9 3430697.4 3224140 2365748.4 3029685.2 2004943 3442965.8 64936.7 5509740.7 2249851.3 3426473 2046395.4 2456530.5 2230740.6 1710379.5 225376.6 2075992.4 1246892.2 3620141.7 1317128.7 0 4184352.7 5710168.4 4720253.5 4807791.6 3204099 2527832.8 995864 2649188.9 3496044.8 2224986.7 4354584 4228242.7 2355017 3146206.5 4249477.3 560717.7 1438125.9 2517754.1 1927456.7 3441176.7 699799.4 1588170 1888733.5 1926178.2 2159571.2 1838830.6 2154387.8 1916595.2 2666277.8 1975192.5 1818095.9 3377704.5 2074681.2 4851974.6 2867067.4 1944049.9 2002251.4 2497794 2934995.8 1200946.2 2620554.2 2442942 4322375.5 4961118.4 3249061.9 2674909.4 1664855.4 2575889 2609749.2 2173170.4 2695953 2524461.4 1791393.2 2070735.3 2273633.8 5204812.1 2980410.7 1494505.4 2821671.5 2262807.7 2508224 2514587.5 3043035.1 2135305.1 1571367 2167543.1 1279407.7 2246800.2 2545842 2944985.2 7369565.4 464100.5 1349943.8 2789090.9 2517019.6 2764694.2 2404129.3 2539217 1247986 534465.5 1808457.8 5585366.2 2105896.4 469152.1 2052394.6 2003905.4 2778387.8 2300875 4528893.2 2456003.2 2989424.1 1901747.1 483985.8 2348211 3563031.4 2878173.4 2993234.1 2267754.6 4772370.5 3515841.9 2839861.7 1600041 5377224.6 3417227.1 2605545.6 1180588.9 3242789.2 1899915.7 1165877.6 2284147.4 2267796 4226350.8 2738723.4 2184212.7 2530630.5 2368887 4254897.5 2129257.9 1863243.6 3152861.3 2819044.1 2355641.7 3227470.6 3035104.4 1271548 3944164.9 2744348.2 3052662.5 3891684 2232942.2 2124263 3993392.3 2607936.3 3770184.7 559686.3 3434421 2912580.1 1889170.9 1925311.6 8984443.1 1038870.2 2135956.2 2023487.2 2994039.2 409981.8 2297494.2 1281571.6 2905054.5 4297958.7 3718961.6 2247741 630909.4 171.1027_294.4 C16322 9-Oxononanoic acid M-H Unique NA 171.1027 294.4 3 171.1391_286.1 3535899 3158346.7 5276716.6 6535711.4 4597965.8 3594773.4 3813459.6 2208623 5699540.7 4633664.1 6648389 3449115.7 3142675.1 4172870.1 4522220.1 6839684.5 2618811.5 4761309.6 3180005.6 5735393.8 5122474.2 4127490 3325286.1 4923993.7 2803323.3 6430284.8 4106305.7 6028107.5 3658508.6 4723226.3 4452680.6 9155108.8 6725643.6 4580076.2 8774647.8 4795077.9 5388199.6 4125473.3 3311471.6 3205080.9 2519536.2 3948266.4 2940396.3 2287972 5477774.7 1517790.4 2895616.5 2886316.4 2277140.8 5936593.5 3130173 3053549.8 4939976.5 4217580.1 4065965.9 4357366.3 4146734.2 4921419.7 3230032.3 4660359.3 2829012 4694820 3597523.2 2950991.6 2478657.4 6689587 2875082.8 2658621.3 4382420.4 9019121.1 5971472 7949609.9 5403825.4 4490891 4319970.4 3115555.2 4158385.9 2593500.6 9243990.9 7885227.3 5178845.3 4978357.9 2652240.3 2300475.3 2681835.5 3590157.9 6577205.9 3328947 3498649.8 4755075.8 3243347.9 3810070.1 4164249.5 3529196.7 4125445.4 4612680.7 3313540.3 4020430.4 4249267.1 4578502 4585244.9 6309219.5 7996921.1 4443017.9 7576492 5249820.2 4334654.6 4307257.4 4161179.2 5135717.1 4216899.6 3530055.7 4505930.3 3645471 4178703.6 3869618 5133428.3 3767184.3 5547979.2 3009262.4 2091513.7 4710686.3 4436076.4 3246699.9 4373856.8 4215451.4 6226664.5 3029286.7 2194110.2 3452377.2 3945886.2 6149882.7 5246910.7 4937241.1 3031306.6 2292787.7 3409371.1 6235279.9 5173372.2 4612341.3 3052082.2 4356120.9 2740624.5 1599093.5 2485686 3929178.6 2464042.6 3462778.9 3271831.4 3316515.6 3804208.8 4679987.6 2762750 3665669.6 8623771.5 3854961.5 4276433.6 3843727.4 3617339.7 5022972.8 3235610.5 2596947.5 2873510.4 7983504 3281415.7 7694160.2 3189507.6 5321662.6 2565474.9 3394259.4 3691307.8 3240078.7 5789788.6 4249760.5 2959518.1 4478873.1 5141319.5 4472958.7 6477766.7 4857858.3 3496807.3 2720537.9 5288539.5 4660249.7 5402985.5 5216042.6 4098452.7 3187732.9 2743259.2 3285717.9 2391127.7 5019354.1 6265384.9 4096084.1 3861669.6 3357663.7 3488267.1 9361691.8 3910535.1 2592189.7 2832059.6 2864706.3 3034749.5 2191136 2963387.3 3706873.5 4260912.8 3100375.8 2880712.2 3163160.6 3983550.7 4268747.8 6892817.1 2933382.1 5943253.6 6551273.3 5386673.5 4147657.9 4378273 3681461.7 4420844.1 5961492.1 4353671.9 8056736.8 3900088.4 4589212.6 3741036.1 3491533.1 3571272.6 3666361.1 5195784 5324514.1 4267788.6 3865849.3 11100295.5 4526739.2 2507466.2 2723376.8 4881161 4586676.7 3215762.5 4770551.9 4360814.1 8118121.1 4841102.1 3325977.4 4103572.3 171.1391_286.1 C01571;C02904;C12289;C12292 Decanoic acid;Decanoate;Decylic acid;n-Capric acid;p-Menthane-38-diol;(-)-38-p-Menthanediol;Isoamyl isovalerate;Ethyl octanoate;Ethyl caprylate M-H;M-H;M-H;M-H Multiple InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N;NA;InChIKey=XINCECQTMHSORG-UHFFFAOYSA-N;InChIKey=YYZUSRORWSJGET-UHFFFAOYSA-N 171.1391 286.1 3;3;3;3 171.18_119.9 0 0 52117.4 97265.4 36431.7 89195 0 0 57614.6 115751.6 136078.8 102747 129674.5 0 0 0 0 104533.2 137542.3 91616.6 61556.9 97473.9 0 2672519.9 112209.2 52560.6 54421 168291.5 73112.3 68364.1 976189.1 0 129025.6 0 52220.6 129422.9 60427.1 56047.5 0 58021 0 46562.2 94406.4 52363.2 58039.5 159709.3 0 142766.4 51019.7 157646.8 235499.6 24655 39160 35633.7 88973.3 49418 0 34481.6 0 42146.1 82256.3 130935.2 31542.4 90363.3 94713.1 35281.3 0 0 716354.3 0 129896.2 62742.3 1826279.2 24290.5 29630.1 69029.7 0 2179606.8 0 28634.4 43119.8 31322.5 55993.6 0 0 0 27286.8 17195.6 70251.4 0 64297.8 356116.8 31779.1 0 0 0 45950.3 29825.6 25052.7 50621.1 0 63894.1 60497.3 0 75422.3 0 48480.8 41036.3 114989.2 44596.4 0 289645.7 0 0 72769.8 0 89695.6 0 55758.1 0 0 28368.7 21759.4 98360.3 0 48478.6 0 247861.3 0 565036.7 0 94764.9 53206.3 71157 285141.6 0 0 0 0 0 1963238 68571.6 190037.2 0 106607.1 76139.6 53593.6 83325.4 0 14116 21502.1 60315.2 0 0 92574.7 253832.4 79911.5 0 0 30801.8 0 0 0 27415.2 0 37826.8 52822.8 0 58100.8 42911.1 0 0 0 25964.5 142350.8 0 115528.8 46502.2 243698.7 144686.8 76025.3 0 2518138.5 0 65996 166110.7 0 0 0 27558.1 0 6230 189690.9 966963.4 33054.6 0 42435.5 30042.8 0 0 0 192602.8 0 11028.3 0 1974830.8 0 0 0 1485227.8 0 61649.8 0 334182.1 0 0 40808.2 0 44603.9 0 0 153922.7 0 2525.8 17817.7 0 0 0 0 0 0 0 57814.5 102068.2 0 0 0 0 0 0 74676.3 0 0 0 0 319427.8 0 171.18_119.9 - - - - - 171.18 119.9 4 171.8343_21.6 1338222.2 471593.1 342958.3 422373.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448830 464677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241810.8 1225949.9 643230.2 95047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384772.9 0 0 0 0 0 2133389.9 0 0 0 0 0 0 0 0 1751479 824982.7 0 0 0 0 0 0 0 0 0 0 0 0 76334.5 49494.8 0 443222.1 379529.3 425104.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439596.4 0 0 0 0 0 0 0 0 0 0 0 0 0 141327.2 0 0 0 0 0 0 0 0 505603.9 2000587.2 0 83350.9 92658.3 667380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2158363.8 1233264.4 0 0 2558986.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243890.5 134032.6 188583.3 214954.3 234575.2 240364.4 876608.2 0 0 0 0 0 0 0 0 0 0 0 0 1057349.2 0 0 702674.1 0 0 0 847776.5 904421.5 0 0 3581250.4 0 0 0 0 0 0 0 60118.4 0 0 0 0 0 0 0 0 133161.2 122013.1 165194 655349.2 171.8343_21.6 - - - - - 171.8343 21.6 4 171.947_176.7 148102.4 721183.3 821770.8 314005.2 451892.9 608290.5 1048624.6 734152.8 814086.9 807181.5 530889 672528.4 464219.2 345298 382137.5 599738.9 673493.6 1342208 1130399.9 818094.6 561359.2 581476.5 556974.9 154565.1 295630.6 1515054 362660.2 371394.3 787704.2 304092.9 674826 844130.1 658485.6 874801.8 390910.5 6554.3 296031.3 741528.3 442395 537481.8 882593.8 605.7 99317.3 464477.3 411861.8 804546 994433.3 1111163.9 1387231.9 1174996.8 1326641.8 1297618.6 410867.8 1266558.8 738069.1 159293.7 121273 409211.3 0 124688.2 218587.7 304028.4 284773.3 166503.9 367387.2 279737.6 312221.5 292486.4 63111.2 198203 250695.2 163310 207735.7 308621.5 1494245.6 3164798 1056864 304347.5 564336.3 410127.5 406067.7 355731.4 712113.4 524879.1 252986.6 321565.3 180364.9 320707.8 549280.1 146337.9 481875.3 429002.8 409409 173652.3 284359.1 401067.6 272626.5 2579028.8 2908956.5 5516705.7 2874502.8 1763675 2090224.5 736225.4 643862.1 538470.4 466229.2 471127.9 434427.2 474311.9 459725.9 486546.9 483418.9 444990.4 389268.2 407127.2 310709.4 311506.9 350663.6 285684.7 332197 315342.8 398179.9 1145867.5 480395.9 293687.4 474494.7 371709.1 281662.1 361561.7 313143.9 321078.2 365277.3 346589.9 349966.3 433661.6 224258 435532.6 267828.9 284432.4 344706 329181.1 286089.9 292836.4 409766.9 458646.5 2828454.7 2857904.7 6419661.7 5610043.1 4306880.1 1327690.9 622315.9 508156.6 635338.1 516295.8 460488.4 184739.1 480925.6 444670.3 248183.7 390002.5 410465.9 238023.7 177365 394761.6 378116 323276.9 228035.3 271107.9 219542.5 193044.6 113468 1908791.7 495608 515235.3 405009.9 421570.3 303589.3 160585.5 159987.8 313376.8 353384.3 325051.6 605519.5 321188.2 219453.8 347325.9 262927.8 284210.7 254104.4 116859.3 468374.3 495789.2 220630 133202.6 2514883.7 1303684.2 1198300.8 3986306.9 3262790.1 1659723.8 1060487.8 418865 663286.2 449076 314750 33356.8 445838.4 193906 0 397975.9 312547.9 374065.8 176457.8 227227.5 501627.3 38421.7 0 152918.3 0 450559.8 2981795.8 1735450.2 1038726.3 554810.1 631547.6 205456.4 20231.6 268308.2 222950.3 455506 62986.9 298757.9 310935.1 260561.6 230715.6 455311.7 345491.3 447688 580113.7 32729.4 148619.6 1603786.5 1034871.1 1707578.7 808881.5 171.947_176.7 - - - - - 171.947 176.7 4 172.106_221.7 258896.8 615857.6 673626.7 507974.1 1102873.8 340624.8 277872.2 476880.7 1080726.3 967743.5 318339.1 518847.9 736337.7 253736.6 211493.6 855551.8 580443.5 1032642.4 461395.6 1392627.9 572615.8 456040.5 469389.2 221298.9 583299.5 625111.4 514963.5 141480.7 1047935.2 842683.9 766522.7 326472.8 874518.6 352499.7 387941.7 835218.8 659048.1 337438 245037.1 897974 1005571.9 526531.4 723113.8 566488.3 611615 526781.7 604480.4 610245.6 253799.7 146873 260710.7 197852.3 324253.8 387297.6 751811.6 427279.4 512302.3 1183632.7 781762.9 291069.2 341573.1 1070595.3 627368.6 814258.9 230725.3 341307.3 729116.4 427354.7 1222481.4 456713.9 326400.5 403095.7 682557.9 701612.4 936633.1 176244.8 595014.7 469408.7 545257.8 675326.7 231773.7 619018.5 863317.9 903385 799936.1 347194.9 721081.7 682464.6 691095.9 415773.6 573347.3 349912.1 479308.4 562686.8 423772.3 1466374.1 686806.5 195221.1 238522.5 453517.7 376409.3 910318.1 333370.3 455052.7 1152361.4 736883.2 569571.5 124554.1 1006322.4 619168 785208.2 813232.2 613344.2 662942.4 340665.7 487673.1 1443312.8 150662.3 347652.7 408781.9 487501.2 1124100.3 669362.3 688984.1 374000.9 4597.6 491727.7 539724 549641.8 440269.4 473318.9 873105.1 678004.4 362199 1002961.1 593167.2 537405.9 454738.8 571722.6 739779 586810.4 0 590507 491226.7 686517.3 824215 284696.5 86983.6 801731.2 1133622.3 443011.5 211919.8 583259.1 406936.5 423017.1 514018.4 694383.7 760959.3 223774.2 499710.4 818819.9 753008.9 597507.3 678611.3 631011.4 270859.5 1325793.8 468894.9 883189 486391.6 595388.2 159144.3 611292.5 201063.8 313401.6 777239 261204.2 840862.9 353176.9 806753.9 291143.6 640395.1 605608.9 513422.1 383327.2 642599.3 773434.7 981274.4 462239 602703.6 384943.1 667354.8 857871.3 1051347.7 491279.7 1407838.4 202328.4 301860.7 181457.3 649509.5 393235.7 54688.5 847407 739250.7 378595.7 1119432.2 259956.6 521023.4 652902.9 487845.5 462407.5 690631.7 297349.1 630883.9 772426.5 462096.2 362604.3 487332.4 855037.4 488371 804678.4 609498.7 532724.1 0 244086.8 765615 1006642.2 502146.8 537410 803538.9 1224908.4 196047.2 743201.1 596661.3 307355.1 502663.5 1333041.4 547302.3 333464.8 560986.8 757521 346781.5 1301621.5 265196.6 253850.1 322233.1 618614.5 172.106_221.7 C04170 13-(2-Methylcrotonoyl)oxylupanine;13-(2-Methylcrotonoyl)oxylupinine;()-13alpha-Tigloyloxylupanine M-2H Unique NA 172.106 221.7 4 172.1425_128.6 459935.2 357554.3 610496.4 497864.4 473021.2 777687.1 371453.4 359301.5 517684.3 1028020.8 1222054.8 436168.5 438860.4 264352 365263.7 320124.5 347364.7 511535.4 1108055.5 670755.5 819399.7 665590.8 392161.5 373374.8 591417.3 670350.4 545856.7 1473776.5 796266.2 651601.3 333959.3 517271.8 988357.1 347081.5 368278.3 632220.3 598767.8 591457.8 381157.2 468904 223745.9 542137 888682.7 497040.1 557065.1 578523.7 411369.6 368105 648894.1 607417.2 481905.3 534758.2 773950 569920.4 1008414.1 546885.4 428504.5 488803.2 399073.5 669586.7 1048923 1326574.6 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41539448.7 42329252 42065847.2 0 62357286.5 0 0 0 0 0 0 40645458.7 0 52235398.1 0 0 0 0 43939879.8 76899491.6 51654230.5 53710735.5 51297388.7 52990480.1 74194440.1 52356243.5 51225975.3 55372089.5 94273714.3 66105842.7 0 131258619.7 91075471.6 90654781 0 38794469.3 53362882.5 40334306.6 47137230.3 42383423.9 38408472.4 37537020.5 38893264 55689889.9 39412386.6 45061873.2 39724084.9 40327037.7 42231926 38313610.9 46511375.4 38362428.5 40792633 45274587.1 59605760.1 68973848.9 95362498.7 44514182.3 58194334.9 44007983.3 42628792.8 54433741 43138460.8 54061483.5 45214623.9 66394724.3 43888748.9 43158735.1 91197168.7 97177680.6 37552506.5 42729824.4 0 93195555.2 98188378.4 54940746.8 38299115.5 89602556.5 84354799 162891860.6 102533087 48215627.5 47835861.6 69641176.1 28939187.2 24043818 24493050.8 26082984.6 93206035.5 66856954.8 58630371.4 24252636.1 91673362 24578514 0 26983484.5 75460851.8 60965790.1 67488052.6 67858533.2 101825184 21053376.7 104601659 33746185.7 37595426.9 29118279.1 60028696 25602678.4 34664966.6 71031625.5 66111906.4 50056378.4 36835522.5 24107443.3 39911761.2 96048939.2 67515756.9 76869439 25464936.3 33760830.1 74646034 27717043.7 150557754 77633501.3 69885011.8 126391945.3 51062233 51170758.2 107194827 0 27855992.3 48852542.1 79221668.5 84766750.4 28501339.8 84546492.1 75226323.7 93189081.8 48864178 11899815.3 105454498.7 82735463.9 88078576 16937036.6 0 8533643 66834491.4 46857302.3 92340293.9 45481122.8 116422486.1 107512489.3 70873674.7 9556855.7 28806504.7 0 47855281.5 95990659.5 47970332.8 74970714.1 8644860.2 73574385.1 80721920.4 2948205.4 37350827.2 101017858.2 29569903.3 78664616.8 112389498.8 79207756.4 80549345.5 83259543.9 33479431.8 84254845.4 43661473.2 82931103.9 39954140.2 38248595.1 90756924.1 24222064.1 0 0 9482615.5 58941874.5 37267117.8 72787574.1 56113749.2 77900194.6 62862097.4 85052191.1 79827495.3 82419007.8 84195491.5 77947135.5 87277077.7 81616461.5 2877947.8 83056809.6 56425046.4 88611470.4 94023360.9 89987654.9 3319031.7 18488643.9 90987663.2 55362233.9 85567319.2 93556389.1 67218879.1 96527248.9 81372432 90080264.9 90688316.2 72420359.1 67561635.8 99738138 97353990.5 82896616.9 110510151.8 73030620.1 88320585.8 91467056.4 74005861.3 23075141.5 25652219.5 44853656.9 59929577.7 172.9579_178.8 C06644 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene M-2H Unique NA 172.9579 178.8 4 172.958_122.4 185286257.9 110767137.4 55097088.5 51518001.3 42700548.3 59436466.5 25693034.1 57791043.5 39841181.9 22563305.8 108911094.7 69730003.1 40782132.1 54481899.6 24807971.6 56502695.5 41340198.1 23869022.2 25208528.6 24391026.4 120071719 23853787.2 23816781.6 53337585.4 56018483.8 65699752.3 65588383.3 55397294.6 24167354.8 111107040.4 24205626.9 69296824.9 116299137.9 57924954.1 112679115.3 55995759.3 71748151.7 58511527.6 55560922.5 62871172.9 86232313.8 94465920.5 99174319.7 140720969.7 62235551.6 126917656.2 63178244.6 62613253 82389500.4 70230679.6 84439661.8 71899700.2 41325513.9 8024928.8 99597301.4 62395249.5 0 66500334.4 87377073.2 29458943.1 26464104.7 86313402.5 27661837.8 63757933.4 60095125.6 24551656.3 68841585.6 69977018.3 27807786.4 101511121.7 67630994.3 31090848.6 76303035 63732446.2 28211796.1 29691641.6 77472303 86184716.5 33725215.7 67433717.1 73401666 30964230.1 99403833 83693956.2 121391001.7 79269291 126308618.4 126228677.2 79228072.3 86560818.3 77367482 132137025.9 38491402.7 36909212.9 139325771.5 127047670.8 83844538.5 21933532.8 41753997.4 98087651.3 47443181.8 29230256.6 30559329.8 55828473.3 70108719.1 12290559.8 27831929.1 96564991.7 62649613.8 86869498.3 91086132 91060883.8 93582270.1 63960178.8 89661930.5 17729766.5 99945992.2 105632219.8 32290104.4 47686611.5 106093845.9 96612445.9 107783591.8 36982288.9 70023399.2 50691047.1 28485598.5 73922909.4 52720259.6 73645130.7 71371911 65759552.2 34978538.9 32486891.7 78915483.4 100211426.7 66751922.5 182161741.2 76860101.3 51638758.1 54008507.3 76159851.1 116209613 45780382.5 73418935.4 94231711.3 30777093.9 31134751 20945641.5 49347423.4 3474425.9 71100024.9 91458342.4 9961721.6 146934253 100016638.8 49131195.1 44406399.3 50367644.3 22575940.7 73667173.3 98821332.8 75509693.7 94830243.3 91520692.1 130507146.3 51915423.2 48146902 119321207.3 96462512.4 115617227.3 73187447.1 68795627.1 22209942.4 33323591.1 125040168.2 129588969.9 71811430.1 47307847.5 77720771 107479011.9 5070349.7 56593033.8 27926809 44905109.2 81795717.2 54234744.7 46238963.9 79181509.8 76187650.6 61279804.4 74541333.1 32181190.3 49047508.2 22689132.3 17754635.1 33055322.6 160200209.6 68824979.6 65471686.9 25270140.3 27999659.3 68989215 0 15225164.1 74752768 87408005.3 78896492.6 53729721.2 84778692.9 78794279.7 121564098.4 81107124.6 78651279.8 86374424.1 120795144.5 126807136.7 81296243.4 64320718.4 127497361.6 48363465.2 84142752.2 41519641.4 29429970.6 86502881.1 78681375.1 82944791.7 132235299.8 65553179.3 90640543.8 110836962.9 9370754.7 4178573.5 68855700.4 166714978.3 75099055.1 123632582.2 46512423.5 52885057.7 22411126.2 118712370.9 65963183.8 16671212.1 54337434.1 40120415.1 39353316 25582066.7 172.958_122.4 C06644 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene M-2H Unique NA 172.958 122.4 4 172.9704_76.2 365632.2 0 434134.6 476358.7 0 0 315877.2 0 218027.8 0 228211.2 351162.6 510959.4 435153.6 563887.4 354491 310046.9 438646.8 0 579789.3 466405.9 464609.9 347339.8 0 670771.2 73024.3 0 0 322668.9 160325.4 146584.9 445394.6 0 750776.3 618177 0 363265.4 888205.1 322277.9 267888.4 379439.7 290288.2 456986.8 291457.6 401706.2 184489.7 534558.4 473749.9 0 0 0 0 0 0 390484.1 0 293324.9 270050.9 450786.1 314191.7 504472.6 554760.7 293709.6 172725.9 655404.5 214214 716140 640414.4 707457.6 383960.7 0 509846.4 477721.1 779112.9 0 0 586715 154772.5 0 259212.8 0 561203.8 0 313758.7 208169.4 494613.7 205398.8 197821.8 340096.6 311737.7 402300.5 0 275563.5 538982.9 371085.7 323993 592335.5 0 0 0 0 0 0 222348.2 0 295259.2 282647.9 480482.1 563864.3 212989 508151.1 369168.6 710089.2 369333.6 232056.3 535316.5 0 0 550353.3 342409.2 0 0 202484.7 0 475532.1 538192.9 357598.7 352817.5 0 402364.3 284658.4 247397.7 0 345363.7 374818.4 0 361918.9 0 472170.9 598313.9 0 556740 0 369767.9 0 1017764.4 0 0 0 0 0 0 245489 0 281591.6 264786.9 0 0 0 363615 583297.9 0 0 279774.6 0 276066 0 451063.6 0 0 386715.8 248529.2 493623.1 0 0 0 0 492123 369331.1 0 0 345109.2 262124.6 0 397911.8 304616.2 696379.3 0 820252 669206.2 0 258828.9 456631.9 242119.3 717880.6 335711.4 0 0 0 0 0 0 204028 185223.1 0 389206.1 295074.3 0 466562.5 0 522084.9 518916.9 447995.8 537561.1 266653.7 318690.7 345788.3 498399.3 305268.8 529719.5 0 469692.7 0 0 362991.8 0 0 133174.7 0 0 454691.3 0 507106.9 390011.8 0 219168.2 0 243709.1 0 0 652764.9 910806.7 0 0 0 0 0 172.9704_76.2 C01119;C04371;C06484 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA 172.9704 76.2 4;4;4 172.9858_30.3 4209443.1 22013870.7 4968771.1 4914858.4 3105951.4 1844702.2 843888.2 2417338.6 3911263.3 0 2293535.4 1085056.6 2403183.5 1184721 2565916.7 0 0 4626145.8 0 869265.6 2216885.8 4013267.6 715650 0 1595715.5 4196763.6 3669195.5 0 3927154.6 3439431.9 0 2054513.7 2379601.7 0 0 0 4340706.5 1498087.4 0 1326760.4 0 0 3385793.9 2860146.2 0 0 3859819.1 2849986.5 4590428.2 5903924.5 21329324.5 23703288.4 3664253.5 4424306.1 6994701.3 0 3181125.7 841728.8 2855884.5 3592168.7 3141334 0 270254.1 0 2189743.2 0 2615885.4 1956158.7 2295384 0 0 4669343.9 1270594 1128042.5 4262896.7 4114004.5 3900301.4 0 0 1821033.6 3741460.4 4540395.1 0 4970844.9 0 3463826.7 0 0 2826705.7 1234066.7 2703010.1 2825763.8 323238.1 0 4180980.9 5361791.9 2271667.7 3499744.4 4175863.7 19400307.4 19209214.7 3860855.3 4398892.1 0 3591262 0 2276374.7 2927628.7 1238499.1 894814.5 1344530.3 0 757994.8 1992614.4 0 0 0 6776928.4 2532026 0 3619369 0 2472687.4 3974651.3 0 3289713.3 0 0 0 0 3458983.3 611645.2 3649956.5 0 346845.7 0 0 0 2419321.3 0 2890266.8 0 2892213.1 3790388.4 1800398.2 1724046 4759152.5 4990603.6 21145348.1 16001800.5 4121342.2 3739437.8 3434144.4 0 198058.5 1482198.3 0 0 2777461.3 1016061.1 0 1773481.4 0 0 0 0 0 2420162.8 0 0 2138814.6 0 0 3427929.2 3570753.8 0 0 0 0 0 0 0 0 0 0 635763.6 0 2398039.7 0 0 0 0 2696317.7 0 0 0 4025958.5 3125707.9 17746298.5 17212103.5 3365633.9 3589612.9 0 4808701.2 0 0 0 0 4818437.6 0 2625266.2 4070269.3 2663177.6 0 0 646319.7 2010118.2 0 0 0 784720.3 528275.5 3570727.9 3460497.1 0 0 0 1308046.9 0 0 0 1308678 0 0 0 0 0 0 0 0 0 0 579933.4 3777149.7 3068606.6 17752131.4 2502195.4 172.9858_30.3 C14480 5-Diazouracil;26-Dioxo-5-diazopyrimidine M+Cl Unique NA 172.9858 30.3 4 172.9914_30.1 185702282 186181979.1 148171306.3 158946569.9 144220238.5 263090840.8 255218094.6 59976693.9 26142700.1 522870475.3 69822540 217127267.6 84312095.3 1084788638 109148046.3 216706877.1 395942764.3 173560327.1 557324138.8 51771795.1 8139423 81356842.9 268987761.6 75457600.6 164898405.3 167857699.6 174476925.5 494009963.7 58596806.1 89346133 483957662.1 106745829.7 21539074.8 5946283.1 1382582601 0 90948892.5 137776827.8 521228396.1 174847090 8891078 291184475.5 109388519 31081100.4 664631665.7 507381318.7 244761864.9 550792701.3 145463247.3 131452173.9 275615229.6 262518704.7 148565438.7 136800520.5 0 784807346.4 119099636.1 124259920.1 37834782.5 182192625.9 34332722.5 64473010.8 595770871.2 0 49654512.4 56003102.4 181994546.6 36611519.2 30207999.5 134391125.3 78404734.9 193443938.3 233301486.9 419420196.4 142877501.2 155558640.6 209596531.8 179957454.4 476593180.2 225469093.5 564657231.3 164073583.1 349030369.5 2374995 912070232.6 234940410.7 959590894.8 404374440.9 278062888 168406078.9 17951678.3 575300152.7 0 488218411.7 0 540423366.5 131778720 212746337.2 177191689.2 342532857.2 215478097.5 110162186.8 123730985.6 159917659.4 224594577.5 288073238.7 191188094.4 72752372.9 37765512.8 734326072.5 90179622.6 1013967917 99666047.6 154095167.3 101081635.7 120247373.1 235701593.7 58980965.2 76952808.1 212856240.6 167465174.9 56772997.7 71533032.6 127879753.2 45527992.4 322085495.1 146212371.1 48593032.5 128272211.1 664037670.3 193328515.9 1059604895 212836680.6 1332888262 163509680.7 1081061016 195629268 18916416.4 179833152.4 83796382.7 153572332.4 185530411.5 147092513 146329614.1 171652582.1 279926381.8 135600178 143628139.7 179397445.4 230789205.5 137154035.6 161041194 165230049.7 134474570.1 72684703.9 28877759.4 50402997.1 178755050 131441841.8 88935276.3 82000744 194505094.3 279739060.6 50536066.5 303929728.8 230179896 70187544.3 44933764.4 460454695.7 67090667.9 45378332.1 274009206.4 69110070.3 133310039.8 160256977.2 30740000.8 278255992.8 118921036.1 181815799.8 387898250.1 461849481.9 287476169.8 37374393.9 23463853.4 1376037388 62328083 925903905 339237264.6 201367979.3 37026710.1 175701858.6 37830152.5 258103436.7 1477129092 629930133.9 438752544.2 202766051.7 123250042.2 247013066.7 148452624.8 112011096.4 111031955.8 61520094.1 137944175.1 1272343653 65029276.9 364392900.6 176768617.9 102675495.1 729659787.8 100239663 93566266 73567424.2 135127611.6 137524918.1 86497842 104461606.9 185797191.7 69383023.3 1398826136 47646667 338410394.6 102297817.8 104485218.8 113184013.7 727552195.9 122300530.6 151875932.2 457867480.6 254670283.8 183822555.6 252968242.6 83846136.6 445353534.1 79161081.4 83331807.8 78521374.4 1011297104 811779852.2 171488831.6 96828372.8 167761163.5 49968124.3 112582657.3 112825838.8 163430803 138268124.1 172.9914_30.1 C00850;C02180;C12849 Aryl sulfate;Phenol sulfate;Phenylsulfate;Phenol sulfate;p-Phenolsulfonic acid;p-Hydroxybenzenesulfonic acid;Phenolsulfonic acid;4-Sulfophenol M-H;M-H;M-H Multiple InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N;NA;NA 172.9914 30.1 3;3;3 172.9991_142.9 1117686.3 429909.9 469336.5 493419.1 342185.2 462855 549062.3 308455.5 475525.4 539027.3 303152.5 481084.3 552429.4 340762.9 364023 387582.5 466026.8 307567.9 413519.7 366119.2 284313.4 535252.4 237772 334338.1 331943.2 557041.2 445374.2 406983.1 453412.1 337299 370464.5 322465.2 292694.6 384258.8 203474.7 516437.2 328052.5 468328.3 437603.9 524900.2 519720.2 476387.3 522155.8 521065.7 584278.9 579338.7 365726.3 582812.6 372432.6 532433.4 915923.5 570243.5 861391.9 478157.3 477840.5 308998.2 396029.9 493027.7 471094.9 324027.4 415795.4 459986 515824.9 417837.2 468910.1 244576.5 366198.8 336862.4 258713.5 544185.4 244086 323890.2 306120.6 264180.4 120614.2 561973.6 435086 569832.9 390128.8 386218.3 549374 562453.7 424896.7 605057.6 443364.3 299395.3 637201.9 616287.4 235551.3 692511.3 394976.7 621981.6 466502.1 660621.6 638749.1 639892.4 573885.1 340293.9 202564.3 346821 585347.2 194341.6 477929.4 519963.5 388001.2 465313.6 426541.4 515087.8 501199.9 352568.6 438553.1 446119.7 448866.6 404819 423685.8 448010.5 451783.5 486825.9 496322.7 415616.3 467242 438355.7 451576.1 314411.6 485389.7 311129.7 451150 388810.2 539984.6 524223.3 509595.9 487787.9 205489 313278.5 564851.7 411021.8 477761.7 874976.1 459471 333951.7 524169.2 493555.2 552303 227084.2 409716.9 475323.1 278136.3 369410.7 290888.4 199354.8 553344.2 120327.3 531054.8 0 297353.5 504542.8 411037.4 596365.2 291527.1 549230.7 502176.5 481474.5 359130.3 577537 551087 292851.3 188687.6 465871.8 405492 361068 667991.8 663110 570618.4 327183.2 114851.8 432171.1 524286.1 376234.3 499295.3 539823.7 621201.9 527721.8 504389.2 696631 0 417289.2 320006.3 389137.8 415529.3 483827.6 468154.4 542567.4 534161.1 600318.8 606662.5 284720.4 311899.6 1105082.2 248106.7 0 208479.5 251911.4 535463.7 389906.7 366122.3 294877.5 298720.9 271622.9 569580.3 534143.8 527567.7 539554.6 282817.5 512236.9 602794.1 364678.5 574642.4 526290 602128.7 543681.2 545344.9 480574.9 250677.1 312490.2 554775.3 405218.5 500802.7 553796.9 616227.4 654366.3 704976.5 487583.7 241599.8 638911 317491.4 618770.4 719495.1 655739.6 604797.4 791451.5 366714.4 628442.2 676775.4 181121.3 306869.4 364362.6 575009.1 172.9991_142.9 - - - - - 172.9991 142.9 4 173.0084_43 9924186.7 28831993.4 137369168.4 137887539.6 12081778.5 8670004.9 7586029.9 4786152.6 6576154.3 9025456.8 5297140.2 4346195.9 3750806.5 3840864.7 7211478.6 3305181.2 3256081 3976633.4 6804872.4 7517542.2 9535261.1 6633982.4 4972461.4 3845775.7 6192667.5 151506259.2 140546904.1 9458190.1 12354850.5 6130024.1 4083957.9 4920467.6 2053417.9 4709321.5 2529251.9 2608952.8 2493231.2 4161756.4 2114932.5 2929709 2908101.2 2652261.9 3850096.2 4601555.1 10000912.2 9196789.1 4332381.3 2401250.1 87953930 83832558.4 38331236.3 36795315.2 166788826.3 158619183.4 6504972.2 6047897.7 4544481.5 5277113.4 7062450.6 6357232.7 6069664.3 5896472.7 8005085.2 5652602.6 8233648.3 4558116 5236646.6 5204742.8 9236604.9 9545393.7 3357177.7 4751252.9 5880830.9 7197161.1 130002196.1 132967648.2 5973968.1 10974748.3 6800809.7 6100509.8 8167879.8 10712878.7 6306656.9 4755611.2 3245595.9 5187506.3 3991787.5 3362480.8 5061084.6 3203628.1 3567561.3 4012164.5 1890815.6 4109403.9 3756676.7 6225186.5 4695801.6 92609487.6 89984515.6 30587779.8 42858824.1 139314985 130738330.6 7475909 9581480.7 7505632.9 7398795.2 8256428.7 5342850.6 7767529.6 7725872.6 11934992.8 8321917.7 6357967.2 5938988.6 7597576.1 2653274 2966456.2 5979789.6 3847605.4 4006687.3 4543077.4 3389287.4 129650645.4 5248671.2 5913301 4852007.2 4577925.2 3245817.2 3504388.5 5529042.2 5232520.9 4167789.6 6999898.3 4933049.2 4970973.2 5148421.6 4703377.2 4463382 6728436 6589170.3 7243309.4 6593477 3098725.1 5636572.7 6961544.2 138447944.5 155748839.5 51294342.6 28619772.3 120740908.4 27098066.4 6204363.9 3281201 7892364.4 5195775.7 4552990 4507158.7 3911355.6 9298600 8253517 8602410.5 4973031.4 5346430 2818358.5 11195389.2 6356659 7586146.1 6737975.8 6763691.4 7471966.2 8757514 7010690.9 179312717.4 55445526.9 6353871.5 10064666 15955404.9 12259595.9 14113508 8734794.5 10354269.2 7904720.7 5709734.4 7417452.4 6883015.2 10758661.1 6511393.8 19254214.7 7512145.8 8457575.1 8258928.6 7520156.5 8633342.1 11520068.7 9975382.3 138658721.2 87012707.4 44035559.2 30481329.4 124978863.6 120182898.9 5758028.8 5219456.6 5382323.5 5829639.6 9023636.2 6897802 9553834.2 3716540 8475281.6 8881758.8 10300239.5 9307633 6596367.2 8503275.5 7504866.5 9404074.5 3005423.2 4428748 5029943.2 8193571.5 163768917 166887013.7 8543952.3 7533835.7 10161279.7 7234647.8 5073110.4 5490304.7 7746622.9 4332737 2083473.9 1890741.8 1014794 2535484 2884421 4571969.2 1580320.2 2106087.7 1403795.3 2880960.1 1447481.3 74140223 74764009.6 12984807.4 1940071.4 173.0084_43 C00417;C02341;C05422;C06747 cis-Aconitate;cis-Aconitic acid;trans-Aconitate;trans-Aconitic acid;Dehydroascorbate;Dehydroascorbic acid;L-Dehydroascorbate;L-Dehydroascorbic acid;Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF M-H;M-H;M-H;M-H Multiple InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N;InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N;NA;NA 173.0084 43 2;2;2;2 173.033_33.4 0 0 0 0 0 8688871.9 3025749 0 0 1616661.1 0 1199750.7 0 8692596 0 3531763.7 4660578 0 1829214.8 0 0 0 955226.1 0 3335287.9 0 0 2254585.3 0 0 3982743.2 0 0 0 12838364.1 0 0 0 3968901.3 1177501.6 0 1466915.2 0 0 451105.7 2469460.9 3887930 4225883.3 0 0 10741079.2 0 0 0 0 2080725.4 0 0 0 0 0 0 4863087.8 0 0 0 0 0 0 0 0 0 6238311.9 3986145.4 0 4045413.2 0 0 1259397.9 6878959.5 2827627.8 0 0 0 3576992.2 3185522.6 5219433.4 2269842 0 0 0 66306.4 0 5418416.6 0 6191278.7 0 0 0 0 7249529.4 0 0 0 2238083.2 3645704 1769140.2 0 0 7489042.4 0 8825052.8 0 0 0 0 3482211.7 0 0 1867439.1 515469.4 0 0 0 0 2547560.8 710246.2 0 0 6356668.2 4272460.8 9011351.6 1626340.3 11633654 2741480.8 9956821.4 0 0 1848360.6 0 0 0 0 0 2053725.6 3757687.4 0 0 0 2094347.4 0 1849139.6 2946561.9 0 0 0 0 0 1793033 0 0 0 1019228.1 0 4852495.6 6490056 0 0 1362406.2 0 0 3399978.6 0 0 3040001.7 0 1145398.3 0 4530777.7 1104960.9 1926223.9 1272406.6 0 0 13242477.6 0 8610478.7 1130352.2 3506934.5 0 0 0 1739801 13614903.2 4092802.9 1360138 9263092.6 0 5173328.4 0 0 0 0 0 12982323.9 0 3791277.5 3336217.8 1320331.7 6412170.9 0 0 0 0 0 0 0 0 0 14279180.9 0 1194101.2 0 0 0 6482364 0 2383122.1 2478044.7 1404244.4 2191324.1 965589.4 0 4221144.2 0 0 0 8806520.5 7769127.6 940560.1 0 1339225.8 0 0 0 0 1916165.3 173.033_33.4 C05842;C05843;C16398;C18320 N1-Methyl-2-pyridone-5-carboxamide;N-Methyl-2-pyridone-5-carboxamide;1-Methyl-5-carboxylamide-2-pyridone;N1-Methyl-4-pyridone-5-carboxamide;N-Methyl-4-pyridone-5-carboxamide;1-Methyl-4-pyridone-3-carboximide;2-Amino-4-nitrotoluene;5-Nitro-o-toluidine;4-Amino-2-nitrotoluene M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N;InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N;NA;NA 173.033 33.4 4;4;4;4 173.0455_129 2893867.6 2600383.6 960871.4 1630451 1098749.4 1568460.5 758162.1 3327228.6 2186323.6 1647078.8 1913227.3 1849857.8 1595593.7 922705.2 1240303.3 1382767.1 2118407.7 979813.9 2967266.9 1509578 3109247.5 1880711.3 2616504.4 2109078.9 1448363.5 1570964.6 1593948.7 1843742.2 2577311.4 1466825.8 1694801.9 1909350 2004652.5 1428777.3 1751485.2 2273616.9 1265873.1 1714778.3 2133502.8 1580868.6 1797810.2 1857362.1 2069576.2 919386.1 1213580 646439.1 1751049.5 1355912.6 953454.3 1325906.1 1168304.5 2574393.6 759081.8 1650089.1 1078180 938681.9 1129221.1 2650254.7 2530496.9 1023360.7 1723724.6 2681393.2 1585601.2 1379939.6 1166994.4 2013157.7 1934040.5 3452762.2 1016799.2 1336616 1976411.1 1915519.8 1562266.7 2316884 879972.2 1680364.2 1636337.9 1500474 1347958.7 896155.5 1892883 1569929.8 1170983.9 3594375.2 1215119.1 1575280.7 2269098.3 1542391.9 1511770.6 1624043.5 1926189.5 1406704.1 2315140.6 1712965.8 1987436.8 1685488.9 2273214.4 1575053.1 1677573.6 1727924.8 2160081.4 1493237 651809.8 891934.4 1371540.4 1502255.6 2562977.5 2400871.4 1483078.7 1621370.7 1113736.7 1698745.7 1416600.2 2120591.2 1152591.2 1696076 2284040.3 1351770.8 2001839.8 1744800.6 2498588.4 2238217.9 2063280.3 1787833.4 2808240.6 2374224 3011456.9 2228778.4 1150667.5 3123678.7 1748734.4 1629057.8 1657556.2 1020121 1423349.1 2038397.2 2648527.2 980411.1 1113098.3 1660906.5 1436585 1881164.7 1538832.3 1777586.4 2406802.8 1493114.4 1506755.3 1077073.3 1051053.1 935613.7 1174000.8 1255131.2 2143363 1646269 1192317.1 2132449 1527747.5 1929411.4 1096263.1 2519339.2 2433873.5 2659850.3 1307353.8 2436800.5 1234265.5 1349192.8 2788149.3 2036070.6 1998093.2 1687774.8 2254117.6 1526871.4 1440866.4 996853.2 1198843.5 1347804.1 1916018.9 1558592.6 1092923.3 2407010.8 1575941.2 3264930.9 766346.7 1522381.2 1975804.7 1762354.5 2146813.4 2041692.6 2289126.9 804870.5 965590.4 1975675 1105801.4 2817250.4 1129879.3 2249296.2 942378.4 2668842.2 1271897.9 2244820.7 1031263.8 1203235 1386109 1585763.4 807158.3 1823547.1 2299190 1540801.3 1183072.6 1925931.2 2299188.6 1211783.8 2096945.1 2450868.7 3430550.8 816072.3 2027375.8 2104975.5 1807403.6 1367449.2 1341267.9 1730568.8 1508649.8 1131439.3 1543865.2 2246535.6 1983703.9 1556619.4 1582182.5 1239170 2037017.9 3075666.8 1679650.2 1170378.7 2695509.6 1794629.9 2794722.3 1332488.6 852814.4 2333474.3 2650217 1557299.4 1709568.9 1686078.6 649154.3 1216734.4 967922 173.0455_129 C00493;C04236;C16588;C18307;C18312 Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;NA;NA;NA 173.0455 129 3;3;3;3;3 173.0455_179.5 3065489.6 2502306 2216893 1300027.1 2257554.5 1855931.2 1569443.4 1368882 1618303.8 2439170.2 2354138 1760715.7 1906566.7 2869713.8 248391.1 743699.9 2125496.2 1729954.6 1444643.9 2129279.6 1711083.8 2271830.4 1842875.1 334038.6 1380754 1721574.1 1727917 1405233.8 2092557.3 2132596.3 1835388.7 2533124.6 1587098.4 934432.5 1973453.4 1622723.9 1528017.1 2136777.8 1040236.9 2201302.3 2028830.9 1808603.2 1493178.4 363131.5 1622723.4 821446.1 787976.4 2405430.8 2012203.1 1673314.6 1609371.8 1540809.3 903850 1480365.4 1414390 1200456.4 1851077.7 1195016.6 1126287 2625699.9 2040687.3 2077344.7 1686498.4 1655174 1456075.7 713668.6 2181492.6 2220062.3 2720936.6 2526952.2 1220088.5 1454723.4 1338156 1409449 808057.2 1565329.2 1852287.3 1350923 633795.5 1925584.6 2039452.1 2070103.6 2715626.6 3507160.2 3371603.5 2014141.7 1271401.9 1209350.5 1903736.2 1589675.4 1908001.2 1451291.8 2644448.9 2436582.8 1518283.8 1655491.9 1208846.8 1898602.6 1580964.5 771271.8 1693195.1 805552.4 1557694.2 1623285.2 1065800.5 2151073.4 2723378.9 1778567.1 1462546.7 2594819.4 1650090.5 1676121 1598647.7 1128154.1 1298045.2 1868390.8 2639727.2 1756130.7 1219154.4 1642323.9 1714629.7 747998.3 1507793.3 354704.5 975326.4 1367622.8 3523713.9 1694194.7 2395604.1 2659359.6 1564592 2059638.3 2080304.8 1160036.9 1820222.7 1663294.9 2532393 2178553.2 1609058.5 920534.5 2314423.8 1972848.2 1767016 1451298.1 1989552 2525414.3 1082135 1343118 904951.6 1058275.1 1743290.5 1011639.8 1824784.1 1783760 3259242.9 2447529.3 1447730.3 1120527.4 1716608.6 639064.2 1939720.1 2856813.6 1441631.3 1884110.1 1606869.5 2263597.9 317609.5 1590734.4 683017.2 2092675.1 1776638.3 1667684.2 1325671.7 928052.8 785103.4 1346923.2 1851820.4 1714830.5 1121686.5 2950122.5 1501454.5 2421642.8 2545683.5 1964656.6 1647721.5 1907189.3 2806296.5 1150658.1 2733698.1 1748589.6 2049485 1760338.2 2041695.6 2473393.5 2520088.4 1396533.4 1760439.5 2254081.3 921821.4 609858.6 563753.8 1189732.7 1601217 2319434.2 2474185.4 1081105.7 1490644 2755159.4 1949333.9 2033986.3 1614721.5 1422471.3 1903141.9 1944624.5 3302373.2 2310138.2 538495.9 1647656.2 1891531.4 1622120.7 1601883.2 1442682.6 1164871.5 2099173.9 1229456.5 1565374.2 1608050.9 2284510.7 2201805.2 1041934.8 2887036.9 1042108.8 2464874 1944072.3 2441937.2 1435505.5 2567855.4 2477139.2 2072935.5 1388806.1 1176740.3 1401876.7 690216.1 1708048.8 3032715.4 2329298.7 1534004.8 173.0455_179.5 C00493;C04236;C16588;C18307;C18312 Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;NA;NA;NA 173.0455 179.5 3;3;3;3;3 173.0568_23.6 650326.2 554581.6 611286.6 392266.4 1338786.4 815650.7 74010 1514807.5 46798.9 110636.7 111380.8 28522.2 920137 111133 182301.2 89968.8 786319.3 294094.3 182647.2 207324.1 37348.8 31585.4 57365.2 131124.5 91703.7 1104901.7 1089318.6 534774.3 137638.1 109864.7 132506.8 1573350.3 111810.4 147621.5 756206.2 83037.4 33321.5 241145.8 127938.3 179118.6 98554.2 118458.5 214007.4 126056.2 90597.2 112866 94170.6 178932.6 381135.3 863303.7 1114017.9 544515 352032.7 529507.8 173248.6 1530361 140612.5 159500.2 384048.1 327505.1 629518.3 2592731.7 470119 99968.1 164155.1 167927.6 491111.6 113586.8 159817.3 207368.7 2267369.8 701236.3 145053.1 224146.5 682361.6 565586.6 219475.9 219017.2 133507.5 186600.3 162524.3 228977.4 509279.6 123043.7 121563.7 419118 156059.9 177412.6 876492.4 138490.1 185699.1 117637.3 251221 194778 142668.9 120336.7 242207 313359.9 429147.2 424459.6 774507.8 845514.3 820029.8 402440.5 254410.1 89330.3 541785.7 300828.4 251674.2 461417.1 305110.5 156766.2 429286.4 197705.8 329375.1 201440.1 339226.1 160826.8 213186.9 68239.5 102747.6 329765.1 213286.3 829424.4 168805.3 155094.7 213494.8 135049.5 143398.7 123771.1 125788.4 232395.7 383722.7 162872.8 89599.3 282870.3 150321 102606.6 85519.3 102212.2 174776.2 333665.2 221657.6 489710.3 237566 416177 806969.1 2109678.6 2266372.5 1039079.1 637217.9 264583.2 2302128.8 82597 162807.4 112961.1 115929.8 121153.5 187011.8 110580.8 326821.7 111310.3 204895 97501.8 166662 334554.3 0 126310.5 321552.4 156022.9 109102.1 41138.7 386211.1 1127752.5 443228.9 89433.2 351356.1 242067.4 179290.1 816021.9 284819.9 101721.4 160550.9 169055.4 419562.7 88042 250829.2 57877.1 216441.7 354381.2 0 198773 226959 462024.6 213753.8 216358.1 1530541.6 1047911.7 1282663.7 369713.6 496842.4 682274 15813.2 118795.3 192460.2 187128.4 246457.2 208385.4 146338.6 333033.3 303176.7 284092.5 330263.3 368090 514369.9 85158.7 124401.3 0 175105.1 193619.5 53850.3 477742.3 581042 420727.1 246438.2 2887058.9 181461.3 366511 896794.1 155716.3 80353.3 183871.2 68196.5 125311.2 1302336.5 58503.6 79136.4 1477561.4 115099.9 101166.5 273643.2 173309.2 0 523664.9 552764.9 710699.4 128754.9 173.0568_23.6 C00439;C16674 N-Formimino-L-glutamate;N-Formimidoyl-L-glutamate;Formylisoglutamine;DL-Formylisoglutamine M-H;M-H Multiple InChIKey=NRXIKWMTVXPVEF-BYPYZUCNSA-N;NA 173.0568 23.6 3;3 173.0608_54.8 9617494.4 2382551.1 13567210.2 13810312.9 398679.6 1149116.7 1244862.7 172736.7 4956904.2 3665125.3 1210725.3 1574030.5 348369.5 2703827 4104130.6 4024988.7 0 529395.8 5538048.9 132951 1283716.5 0 910612.8 0 171058.4 15185810.8 15141055.8 5797769.2 2437544.8 4431.4 1458238.6 1793469.8 33185.2 412530.1 77345.6 2299098.3 0 246907.2 1854004.5 608663.6 627499.5 4345506.7 1496443.6 192603.3 170750.7 326870.4 0 3726449 14459840.7 14640511.5 2810374.5 3106276.8 16858968.8 16457737.8 3231855.6 487699.8 1154486.1 2072660.9 1006375.9 1181784.2 1726054 828954.1 1928115.1 1621813.7 632869 0 0 1520243.3 540761.5 952192.3 634773.6 989755.6 693805.3 228585.6 16638647.1 16942368 1027002.2 3461401.1 458002.2 1558758.1 1135602.1 376425.6 646998.8 2211714.8 0 523044.3 613148.8 573073.1 1647045.4 442775.9 3459094.9 800594.1 0 1749163.8 514778.6 2153716.5 989459.9 16324906.2 16013497 3292387.8 2636661.1 14026368.1 13548322.5 1288149.1 0 0 0 973678.8 277503.5 2033226.4 323080.9 8156938.5 269914.4 1414241.7 1384043.9 0 1615305 310095.5 0 1152592 0 360071.2 391896 13070103.2 930403.3 198323.8 696356.8 255661.6 0 859465.1 3324660.9 917682.3 0 367878.7 2251417.7 0 0 0 0 734487.2 1814960.7 0 0 276710.2 0 699995.9 15793024.8 15730450.4 2687955.7 0 1465379.4 988824.5 0 0 0 0 0 0 0 2957485.4 0 0 0 0 0 83361555 0 0 0 0 0 0 0 1338179.1 1050943.5 0 0 2334269 0 0 0 40857869.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2242493 1245215.8 0 823688.4 11157170.2 11102576 0 0 0 0 0 452827.6 0 0 0 0 0 0 0 0 0 0 15134204.2 0 0 0 11858612.8 11272994.1 205617 0 0 0 0 0 0 0 16452224 0 0 0 0 0 0 0 0 284257.5 0 12105614.6 11507190.1 918405.4 7894736.2 173.0608_54.8 C07126;C12344;C14084 Menadiol;18-Dihydroxy-3-methylnaphthalene;12-Dihydroxy-8-methylnaphthalene M-H;M-H;M-H Multiple NA;NA;NA 173.0608 54.8 2;2;2 173.0819_138.3 1478796.4 609359.8 827405.7 791531.6 770973.3 286164.8 816509.9 1494625.1 796497.1 302361.3 665585.2 1073257 740976.1 1024799.8 1069772 1192227.9 1149673.8 809299.4 665007.7 529789.6 1283129.5 296236.3 1370878.1 421382.4 1503272.2 631787.6 804545 375196.3 857964.5 675428.5 715511.6 485480.3 640183 1293883.8 287264.7 372210.6 1226221.2 480218.4 574124.6 919214.6 679678.1 330494.4 462603.3 423199.9 1305394.1 365401.9 538839.4 719093.3 982311.2 686122.2 1486958.2 1048519.5 782846.4 853107.8 608287.8 705800 769423.8 689701.8 2050538.9 1487368.5 931170.3 981088.5 416828.7 1059531.7 1132468.7 888695.2 498649.1 838340.2 1178896.4 906866.3 389922.2 593134.7 928956.3 769191.9 1323082.6 790306.9 1888900.2 607751.7 414807.9 494607.5 289250.4 366637.5 526971.2 1178181.3 903504.7 429842.9 845201.3 412717.7 437535.7 450037.6 731382 403084.9 521756.3 764521.8 827271.3 519340.8 416934 792103 1266657.8 485128.6 657785.8 973324.9 679252 743984.2 643604 822396.6 619392.8 630345.5 805984.5 1032207.5 3191709.3 601205.1 563549.9 547205.6 564017.7 575587.3 954330.1 863619.6 989663.9 569029.9 583815.4 885247.9 549152.5 793142.1 955144.1 674148.3 795495.1 888717.1 691995.6 1222661.2 699061.1 704488 536354.6 628334.8 739380 590282.1 624865.5 696697.1 838477.3 847776.3 791309.8 923772.4 727146.3 844249.7 669924.3 463027.7 658350 704044.5 1047106.5 492616.7 600605.2 1052582.6 548745.4 701626.1 265958.1 356064.3 628667.5 706974.6 239993 484670.1 390818.2 219114 1013230.4 467215.7 437745.2 340996.4 495707.8 1298259.1 657010.6 434423.9 1159412.1 1014793.3 458960.6 1204923.1 760897.4 919112.3 645712.2 1382666.1 1041917.7 479916 215775.6 602712.1 471756.7 993856.8 697798.6 1255108.1 1014316.4 1748971.4 893409.2 1220357 1391513.2 1066810.4 1257872.5 1207989.2 1000990.2 807456.9 708844.9 636216.7 1415560.8 1320716.9 1217703.8 1788700.4 1401822.3 1570378.1 616594.7 603660.4 783057.7 807711.4 466483.9 481968.4 1549305.6 347451.4 580556.5 503339.7 1222112.6 776309.3 654928.1 1413769 608113.7 509580 888238 672077.5 277734.7 792436.2 749003.9 413378.9 970256.3 634368.7 1502107.3 602583.1 482658.2 341248.1 472053.1 849178 627838.4 674436.3 709128.7 737089.3 676731.5 666563.9 454390.9 627045.2 574261.8 570679.9 872054.2 1165816.2 478274.3 173.0819_138.3 C08278;C14570;C16658;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Dimethoxane M-H;M-H;M-H;M-H Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA 173.0819 138.3 3;3;3;3 173.0819_183.4 467714.5 541544.4 772771.1 576476.7 319927.2 604335.9 528107.7 1345990.4 1204642.6 1002406.8 1191842.1 736607.7 1075273.2 249489.5 794703.7 1128116.5 1349940.4 372749.4 781901.6 738355.9 641883.4 837613.3 606501.6 1025872.6 461748.2 1177454.7 599576 421354.5 722536.4 943206.5 1120996.5 1160451 857781.3 468373.8 788039.5 833226.1 1160405.6 1052023.9 1126612.2 845271.5 433879.3 482188.5 944414.4 945527.9 887547.4 400675.6 583938.9 945185.6 637759.7 365424.7 1561705 1031652.9 608194.3 782181.9 1055057.8 1081551.9 723675.2 225287 683658.1 861104.5 635082.3 1286409.4 581764.5 438584.8 954102.2 609734.3 25692.2 1392633.6 1208451.6 1086533 772451.2 1042060 937841.8 325275.9 593546.4 376389.9 572461.5 665837.6 1107565.9 597589.5 694839.8 863430.5 808249.2 607473.1 840211.8 1019600.3 682126.3 946827.6 992206.2 1404796.6 487841.2 954951.2 1094286 812700.3 69278.7 720990.7 459456.1 1249704.9 676205.5 1274256.4 653898.4 761770.4 813835.1 866193.3 656923.7 851167.3 881057 663367.6 967662.8 747253.9 2899586.9 758912.8 800745.3 819880.4 875737.6 560002.8 794128 960668.1 624802.5 900751.5 668179.3 827444 969724.4 573951.4 584665.3 879395.6 622127 767925.5 737690.4 1067319.2 635053.7 926159.5 453750.1 677711.4 636875.6 411892.6 864356.2 418210.2 1196278.3 945031.8 912453.1 593662.7 729319.2 690151.5 724930.5 948689.7 747582.9 941529.7 815362.2 647783.4 759017.3 822916 778330.8 661754 321115 834486.3 545280.5 1045754.7 1188322.9 1025088.3 815287.3 1215200.5 257128.3 1328029.8 1005944.5 1412965.3 1189356.6 971258.7 565818.6 593020.2 78631.4 948258.1 853505.8 1196582 777692.2 675400 1442967.3 827190.9 486939.9 827086.1 888954.5 378482.2 440249.3 647724.9 800314.5 750808.5 923288.1 455297.7 612222.3 669708.9 740802.1 710555.3 474514.5 1236358.5 448650.7 1244386 738538.9 1784924 538829.5 546162 516778.6 623970.6 1365235.4 460115.7 565563.3 352021.4 1625693.3 514536.8 483672.4 753801.1 281441 720121 490454.2 1315189.2 337256.4 420302.2 784553.9 847464.7 565983 888072.6 727059.8 740140.9 897352 848158 1163073.6 1016221.5 1264828.3 707749.8 838738.6 980502.1 1072996.3 615759.6 215290 789446.4 1320928.2 1231690.1 766582.3 751094 681358.6 1146874.2 583213.9 1392627.1 1292207.8 958671 1170617.6 772690.9 716453.2 173.0819_183.4 C08278;C14570;C16658;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Dimethoxane M-H;M-H;M-H;M-H Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA 173.0819 183.4 3;3;3;3 173.1044_136 0 3289305.8 3794824.8 3429075.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2736082.9 1385719.3 891914.1 0 0 0 0 0 0 3820038.7 0 0 0 3228340.6 0 4540408.8 0 0 0 0 0 0 0 2500173.2 2443031.5 2263128.6 2824427 3226090.4 3166837.6 4893814.9 0 0 0 2113363.3 0 0 0 0 4948873.1 2833345.2 0 0 0 4600448 0 0 2231041.2 0 0 2666049.9 2762117.5 0 0 0 0 4780574.8 0 2496814.2 0 1316051.3 0 0 0 0 2406275.7 3997352.2 2510124.1 507653.3 0 0 0 0 1891264 2101049.2 1993745.4 2012410.3 2638981 2454964.2 0 0 0 0 0 0 0 0 2627359.4 0 4616242.7 0 0 0 0 4142668.4 2419858.9 2286191 0 0 1731729.5 0 2524637.1 1190527.3 0 2897565.5 0 4450406.7 4227369.4 2908785.5 4731040.6 2579716.4 0 0 1476962 0 3227651.5 3086216.9 292693.2 703457.6 4218186.2 4345084 3869096.2 2353752.5 1134993.8 2581167.8 2375450.4 1901092.2 2239719.3 2637816 3795930.7 2753205.8 2734868.2 1579261.4 3964578 2752140 0 3710027.5 4906683.6 1925247.1 0 1538348.3 2801206.1 3539085.6 1394962.1 0 0 0 0 1728858 2374581.5 2814912.3 1473168.9 0 4333413.8 1366999.8 5585552.8 0 2856015.7 1064590.9 2391948.7 0 3018487.9 4067284.2 3851783.3 2836329.9 1449137.2 4969515.1 1235877.9 2202925.1 1033020.5 2737770.2 5187970.1 1683413 2487419.6 2165186.3 2085640.9 1865462.2 2131172.2 0 4506886.5 5058378.4 4726249.7 2312695.3 2322519.7 896877.9 2236124.9 4726475.2 2421109.7 0 0 0 0 2754505.6 2261226.4 2656781.3 2050043.5 3804850.5 3687997.5 1364282 1947477.9 3346005.5 2901566.3 3340404.1 5200589.2 1133582.4 907108.5 3119456.6 2576634.2 4560030.2 620006.1 2932367.6 0 4297847.9 3375051.2 1350764.1 2597112.8 3192811.2 2126543.3 3183760 2310509.8 2110310.3 1187114.1 0 173.1044_136 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M-H;M-H;M-H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 173.1044 136 3;3;3 173.1044_27.1 9174658 5026493.6 8961188.7 6844649.4 5571316.3 12747073.4 8537886.7 9321702.5 9121729.2 7789293.4 7995053 7701656 4941678.1 6955093 5351222.6 7282331.7 12128370.5 5197346.3 11226050.4 8585161.7 6326112.9 9729251.9 7993661.8 10466453.5 6740163.7 6725199.1 6828281.9 1441465.4 11254699.9 10479311.9 10318467 7643283.9 7964620.5 6178727.6 3572017.1 8846373.9 10521264.7 7663116.3 10512334.2 4681194.9 4895766.3 6608166.8 6517199.8 7846250.1 5086253.1 8151352.3 8703156.2 10304711.6 6565730.3 7118757.6 4851953.5 6507106.4 7816343.4 7280345.5 6665083.5 5691772.4 10760889 11564855.4 5376150.6 7306309.8 9138348 10997694.6 7009431.9 5841991.5 8886777.9 11267067 12529890.7 9043985.6 5522937.9 10260644.1 9721280 5776971 6579181.2 10785645.1 7224240.8 7369774.3 7208969.2 8394908 9961711.9 8243713.4 7037955.1 8720347.1 7859034.4 5901957.5 5605939.7 12757889.4 5816551.7 6176999.9 6334353.7 4382679.7 4132311.1 5025383.7 1190031.5 7866266.5 7990557.7 8603246.1 7338293.7 6030483.2 6529391.3 5101241.9 10039705.8 6352841.7 6688628.7 10729252.8 11714169.5 8287615.5 7794789.1 6802777.6 9828263.1 11286548.9 7832974.9 7882887.1 9300294.6 6956396.1 9193485 7740684.9 9786871.8 9078189 4827455.4 8058636.4 4999742.6 11978328 7491317.6 9551014.1 8293384.9 4324272.3 4253175.9 8592171.4 5442472.7 9788637.5 5774278.2 7084036.2 6757257.9 7145627.9 6362438.9 5221833.8 7141740.3 2115416.2 9857019.6 6051489.6 6617316 6873855.2 4558960.7 6014145.2 6512987.7 5780333.6 7209941.3 8392822 8571786.6 8367953.4 8354488.9 3889760 5540852 3425669.7 2599677 4680939.3 8409508.3 7017870.6 4361920.1 8670790.8 6367201.3 7588625.5 5820555 8015034.7 5740522.8 4889381.6 7191062.9 7566319.2 9361474.8 10810338.7 8854466.6 9810612.8 5603572.3 9754015.9 5098958.4 7291193.5 8901119.1 9741898.2 9500681.2 10348837.1 10161998.8 5115236.9 4867220.6 7863721.4 8864227.9 6928179.3 7205807.2 8312297.6 8522336.8 7188989 7479433.2 9252114.5 6829583.4 12944892.7 6286378.8 8199006.1 7213383.8 4510295.7 9006078.7 7817682.6 5972677.8 4921772.7 9932868.1 6494826.2 7835735.9 8727370.4 7087336.6 9283183.4 9404272.5 7545588.7 7904203.8 8085273.2 9101462.6 11354286.7 12752487.7 9783780.7 8707127.7 3480052.8 6346917.1 9029064.7 7648554 7883863.1 8963577.9 7936053 8508148.5 10096789.5 9632402.2 8350750.4 7848874 6782314 5680891.8 197408.1 6780562.4 7049993.3 3790663.7 8262194.4 3835353.5 6798791.6 4987510.8 7175165.6 6100217.4 8095542.2 7369366.6 7824470.1 4849302.4 4807702.3 6970908.7 173.1044_27.1 C00062;C00792;C02385 L-Arginine;(S)-2-Amino-5-guanidinovaleric acid;L-Arg;D-Arginine;D-2-Amino-5-guanidinovaleric acid;Amino acid(Arg-);Arginine;2-Amino-5-guanidinovaleric acid M-H;M-H;M-H Multiple InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N;InChIKey=ODKSFYDXXFIFQN-SCSAIBSYSA-N;NA 173.1044 27.1 3;3;3 173.1183_153.5 514944.1 650215.8 313038.1 426979.5 464229.7 513884.7 336073.9 291817 486505.1 243858.6 380285 273789.3 277350.2 346450.9 344347.8 382947 255244.2 219217.7 552757 435816.5 378861.5 385345.7 287742.5 573176.5 185815 445044.8 387250.2 390274.6 339964.2 201426.3 305090.2 461211.2 229883 335003.9 202086.8 465680.7 505833.9 375535.6 237495.2 411295.4 725583 523712.5 502644.7 210962 398471.9 249852.9 482712.6 188941.9 364482.8 516922.7 456772.1 335120.5 628726.3 392708.2 378074.5 484323.6 546084.5 161498.7 450982.2 503405.7 327248.1 560830.3 281509.1 126541.9 358550.7 432374.2 535593 504377.3 399739.7 293633 694090.5 246878.1 176882.7 294510 361017.8 410712.9 203403.1 162365.1 183972 368354.4 492521.3 521113.1 244084.6 425350.5 409661.7 426885 267371.2 258973.3 372556.7 310675.8 400879.8 352888.8 380485.7 375241.8 421643.5 344278.5 382604.1 624404.5 398918.6 371701.4 249496.9 482740.6 536466.9 233202.7 474586.3 492165.1 201991.9 289140.1 310556.6 427772.9 506570.7 500693.1 348380 479054.4 536677.4 322622.9 334990.3 467286.6 346746.1 454569.2 255342.9 251354.3 376260.3 421870.7 225468 217185.1 390437.5 413192.5 255626.3 176556.1 566317.9 463670.3 522491.3 200008.3 366958 357131.2 224362.3 402998 356804.5 136214.9 190891.1 772492.8 576932 415629.7 405343.3 323373.6 308140.1 446318.6 322001.1 441486.6 230813.8 237764 428592.9 444548.2 224988.8 327286.1 516339.8 283596.3 269354.1 708319.1 367637.7 261312.3 602023.3 396211.6 310409.1 536525.5 471737.2 411481.6 521269.2 633293.1 338460.7 283672.9 306835 306232 279660 378768.7 673461.7 415030.2 271147.6 434885.9 393848.7 396679 523982.2 615203.1 236015.2 431158.3 168456 443916.6 322870.9 252971.5 280205 411552.2 306062.2 267239.2 357417 156799.6 484692 270269.5 401495.1 457071.6 433629.7 383067.9 309582.3 485877.9 244252.8 257173.4 223046.6 377403.2 396604.2 390921.5 239142.9 239272.5 313497.8 431553.9 496625.5 349330.4 337604.8 328250.2 444707.4 692615.3 310245.9 295775.7 441171.5 380901.1 307082.6 475068.5 591656.6 522620.8 682490 193105.7 472966 528365.8 432545.7 233597.9 433004.1 175674.8 382995.2 669576.7 516742.5 245160.3 305569.5 357818.5 247666.4 303090.6 214291.3 271647.9 534051.1 173.1183_153.5 - - - - - 173.1183 153.5 4 173.8313_22 1333541.4 553355.3 459945.3 497799.6 0 0 0 0 0 0 0 0 0 0 0 0 0 270063.2 0 0 0 0 0 0 0 524194.7 561250.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336748.8 385516.6 751259.3 695061.9 0 0 0 0 0 0 0 0 0 0 0 932292.9 0 0 0 0 935464.7 0 0 0 0 0 1738829.4 1327037 0 0 0 0 0 0 0 519452.2 0 0 0 0 0 0 0 0 0 0 0 0 0 183270.4 214104 142351.3 1613667.9 230002.3 261241.8 1264066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029754.3 0 0 307977.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051335.6 221559.8 0 499860.3 824406.3 654147 0 0 82321.1 0 0 0 0 0 1684475.7 0 0 0 412031.9 0 0 0 0 0 0 0 0 1341446.6 1083728.1 0 0 0 0 0 0 0 0 266169.9 0 0 0 0 0 0 0 0 0 0 0 807035.4 343486.3 207366.2 200351.9 268458.5 353548.8 333771.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1276588.4 0 0 0 941005.5 1796091.5 0 0 0 0 0 0 0 0 0 0 689862.1 0 0 306746.6 0 0 0 0 0 233051.6 208845.3 282093.1 872428.6 173.8313_22 - - - - - 173.8313 22 4 173.9575_184.1 5777303.6 0 0 0 4369162 3691342.1 0 2271224.3 4612328.1 4517205.5 0 4016735.2 3083514 6655004.2 3238074.9 0 0 3853409.3 3836035.2 0 5420441.1 0 0 0 655684.5 2332558.5 2977379.6 0 5971917.6 0 692068.5 3792512.7 2125566.5 678209 766116.3 0 0 3505779.9 0 2369439.7 3719693.8 3945818.4 2639589.8 2241866.1 2427528.9 0 0 0 4962862.5 4904444.2 0 0 4876988.5 4904845.4 1594994.2 1681388.7 3766923.3 4473012 2668122.1 0 0 0 0 0 2636219.6 1243551.4 1909397.5 0 2742485.6 0 1251481.5 0 0 1776067.7 4379517.4 4389232.6 0 1861526.9 2973702.7 2529858.8 1563677.2 3198229.3 2371339.4 4283966.6 6972665.3 2949295.1 3190446.8 2835088.8 0 0 0 0 3680236.1 2655294.2 5228091.8 7307255.5 3283239.9 4178715.7 5935909.6 0 0 2794588.3 2580505.3 5398941 1974987 1301467.5 1285969 3392880.1 0 812361.5 0 0 170223.2 3429063.4 2380983.5 5908847.7 0 0 0 1090931.2 1665862.7 0 3823936 3589791.8 0 1473926.5 5326402.6 4416780.9 6645927.6 1926146.4 4473151.2 3781342.9 3111061.4 4034341.7 7165981.6 558979.5 5419089.9 8147800.5 5489543.8 4815262.4 1599957.2 0 0 4190336.6 3629712 0 3019614.6 2993304.5 2337088.1 3674413.4 1620970.9 4002642.5 5255054.7 3223960.1 2363004.3 284483.1 474763.7 2613497.3 3563596.9 373868.8 4072071.7 814347.6 2507153.5 2846292.3 2306264.5 0 3983918.8 4715599.6 0 5978356.6 440835.5 4206760.9 6009732.7 3364171.9 4621501.6 0 0 0 3951342.4 5444022.7 3198378.4 6572052.1 3960889.4 2531331.3 6266610.3 5600059.2 6299013.2 5807204.4 4244987.4 305807 4819610.2 2660800.3 6583080 7603905.3 282513.9 0 3111013 1524689.7 0 515203.8 3357618.5 2532964.8 3828796.4 0 0 3418597.5 1044463.2 0 0 0 3401154 3590984.7 0 0 0 2453725.6 0 4097229.4 1646886.8 3560592 0 2580291.6 3666776.2 5028073.6 3855197.9 1373109.3 0 1412367 1801526.5 4165625.2 0 3496928.3 4842775.4 1144477.8 11122947.8 1683878.7 5563813.9 0 0 4335669.7 5344726.9 0 5243813.5 3862250.6 5669411.3 6964871.5 5373093.4 173.9575_184.1 - - - - - 173.9575 184.1 4 173.9785_176.2 1149775.9 1374375.9 1421803.4 1443796.9 1864509 1796059.2 1853042.2 1753285.4 1856945.5 1859162.2 1709186.8 1954465.9 2086298.1 1984267.7 1937930.9 1818824 2007911.6 1834982.2 1806781.7 1881685.7 2067422.5 1893238.4 2040231.9 1951668.1 1957467.9 1443656.9 1434710.2 1727734.3 1859238.8 1583257.8 1884987.9 1693186.9 1695275.9 1937697.3 2099072.8 1815564.7 1795806 1805676.7 1355136.8 347886.4 492709.5 519645.7 537246.7 383514.2 486841.7 502031.6 530156.7 498502.9 301286 377918.5 249044.5 616460.3 707801.3 721001.7 1634021.5 1165816 1484185.6 1211754.6 1370251.7 1248748.1 724904.4 1089053.3 1613923.7 1220172.5 302033.2 1586160.7 1671347.1 1366745.7 1494569.8 1478705.8 1449290.3 1454046.2 1254503.4 2126641.1 729359.1 914838.2 1359667.4 1540892.7 1483750.6 1746576.8 851293.5 1281335.2 1348127.8 967330.6 1450586.7 1979349.1 1632818.9 1579499.8 1138655.5 1312699.6 1491678.1 1016147.7 2031199.8 1568400.1 944574.2 631679.3 1818766.9 632296 1117148.3 307116.2 769824.7 446069.4 825252.3 1307470.1 936714.1 1401563.5 966880.1 1407900.8 1465119.1 533762.1 1313575.1 1818905.9 1036462.6 1424184.1 1253021.6 1193160.5 846803.6 922946.8 1649557 1314476.2 1079827.4 1449486.9 1527622.6 559342.2 1192184.5 1431370.4 2171555.6 1144409.6 1701052.3 1154018.7 1411470.2 1297903 1300391.7 1414842.2 1638758.2 527866.5 1609610.7 2574887.1 1554942 1398184.5 1078103.9 1234873.4 1414946.3 1355867.5 1443407.2 1010196 468901.2 89361.7 516495.3 121316.1 584178.8 515635.3 1286067.3 1668917.6 2352449 1493457.4 998822.6 1524670.3 1754719.3 552005 1631408 1486815.5 1671267.1 1548671.1 1581695.6 1463634 1611752.5 1650126.6 1257723.9 1344441.2 1513984.1 1532664.3 994460.3 802405.1 708438.1 1043226.4 1075283.3 1363940.7 1267838.9 1176113.1 972724.7 1445062.1 974697.4 1570159.4 1349731 1420274.5 1372230.5 1421712.7 1738814 1297909.5 2191397.1 1383446.1 1417375.1 1524354.1 1537779.4 1260356.4 517450.3 814989.9 0 238365.4 735322.8 781278.2 1403961.8 1074628.9 1127530.8 1553581.9 1027248.9 1231478.3 1864823.8 1713367 1294502.4 1598230.4 1422623.7 1829210.9 1193246.3 1753177.9 1436194.7 1302685.2 1491241.1 1560066.3 1398744.2 1682557.9 773634.2 1070071.4 1319648.7 1338892.2 1197858.3 1759882.6 919911.7 1332669.2 918718.1 1342715.6 1387679 1603773.7 2067134.3 1420489 1126904.6 1611231.3 1507919.1 1715263.5 1337774.5 990522.7 1254515.7 843727 0 253566.1 1379440 173.9785_176.2 - - - - - 173.9785 176.2 4 173.9867_23.5 9097803 6116057.9 6992332.9 7634697.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6529870.3 6976544.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6210615.3 6388083.6 7903627 7959309 8126823.4 6955213.8 0 0 0 0 9389363.7 0 0 0 5863884.4 0 0 0 4214045.4 0 0 0 0 0 0 0 8291632.1 8226522.2 0 0 0 0 1704566.3 0 0 0 0 4877548 0 0 0 0 0 3207614.4 0 0 6574167.5 0 0 8013169.3 8392876.5 8925031 9085571.4 8238906.8 7899098.5 2195204.1 0 0 0 0 0 0 0 0 0 0 2445062.5 7863819 2123679.4 0 0 0 0 0 0 9237318.8 0 0 0 0 8173288 0 0 0 0 3233277.1 0 0 0 0 0 0 0 2850423.8 0 0 0 0 9619934.3 9826405.4 8061268.3 9558235.6 9440548 8421573.7 0 4591186.7 0 0 0 0 0 0 0 0 0 0 4506539.8 0 0 0 0 0 0 0 0 9828900.9 9032838.5 0 0 0 0 4843203.5 0 3140720.6 0 0 4573091.6 0 3374283 0 0 0 0 0 0 4223283 2600133.3 4479161.6 10961965.6 11457737.7 9211474.6 8518284.9 9305196.4 8573065.8 0 6765446.4 0 0 0 0 0 0 2567470.1 2851785.7 0 0 0 0 0 0 0 0 0 0 8120044.2 8585008.2 5370929 0 0 0 2175016.9 0 0 0 0 2423750.1 0 0 0 0 0 0 0 0 0 8804514.4 9064060.8 10023043.6 8981461.8 173.9867_23.5 - - - - - 173.9867 23.5 4 173.9908_33 0 0 0 0 2766453.1 2404182.8 3050944.1 0 0 2310781.4 0 2989917.8 0 6729870.9 0 0 5297157 1228156.4 2442944.2 0 0 0 864123.4 0 1684082.4 0 0 4079233.9 0 0 5677322.7 0 0 0 10202121.9 0 0 0 4094472.1 374193.3 0 662588.1 1328963.5 0 1014317 1682422.5 1805821.9 2546157.9 0 0 0 0 0 0 0 1925032.1 0 0 0 0 0 0 3675528.4 0 0 0 0 0 0 0 0 0 0 6191515.3 6615299.9 0 0 0 2542638.9 584380.1 3031569.4 0 4111385.8 0 1828389.6 0 4471102.1 2879564.9 0 0 0 982222.6 0 2679253.6 0 4019326.2 0 0 0 0 0 0 0 856702.1 4851253.8 1502268.6 2145455.2 0 0 5784509.4 0 3737300.9 0 0 0 0 2491707.5 0 0 2691690.5 830474.5 0 0 0 0 3043500.1 962804.5 0 1430336.2 2386667.3 0 7399854.1 1317414 7125987 1081410.3 7831396.8 0 0 701705.3 0 0 0 3943272.6 0 0 1859609.6 0 0 0 0 0 350223.5 3144343.3 1842814.3 0 0 0 0 2039146.7 0 0 2366958.8 2808156.4 0 2550477.1 4289921 0 0 1930636.2 0 0 1755602.6 0 0 0 0 887151.7 0 1327129 5450114 1308437.6 924957.2 0 0 9799074.9 0 3562576.5 2812794.7 2198133.4 0 482211.7 0 5201083.3 9644857.9 1959256.9 3231769.7 0 0 0 0 0 2007362.1 0 0 9485780.6 0 1031914.9 1274704.4 0 5645339.5 0 0 1177525 990210.1 3756856.3 0 0 2880546.2 0 9839731.6 0 1371424.9 0 0 3471304.3 5213703 0 0 1884440.1 1327267.3 677392.6 947981.7 0 3140405.4 0 0 0 6926371.8 5986954.8 2274123.5 0 1601999.8 0 0 0 966624.8 2105587.6 173.9908_33 - - - - - 173.9908 33 4 173.9947_30.9 9418189.9 12211287.9 7179586.9 7503546 8324455.7 14289183 17552105.2 4259578.7 3244596.1 28077530 6125660.3 15064883.6 3170320 65679067.6 8152817.9 13895034.5 22491899.7 10944994.5 31576406.8 3185842 1212769.3 5212531.1 16145490.1 5225038.1 10588919 6975896.2 6432479.6 28439583.6 638385.7 4839838.6 30318597.9 7567425.5 0 2864688.5 89422290.6 0 4368618 8215307.6 29580359.9 10368685.2 1318916.1 15756816.2 6143953.6 0 39097744.4 30421490.6 13209523.9 30191355.3 6977107.9 6331228.7 16113890.8 11844605 5522965.8 4618196.9 0 46994836 10133276.8 8757582.9 2393824.3 13587688.9 606494.9 2274810.2 36938814.2 413593.5 1161172.8 6402478.4 11541655.7 0 0 8555722.3 0 12042738.6 14108948.6 26012290.3 5423613 4147960.8 12706438.9 9366234.7 27176750.5 14413704.2 30712178.4 12978806.4 19602666.4 0 58052439.3 12615481.7 61058142.5 23482460.4 13430761.3 9278356.9 2996565.7 37019350.4 657367.3 29531797 4249437.5 28274050.3 8398617.5 9898912.9 9041605.6 17899994.1 9326893.4 4346547.1 6165666.7 8209424.9 12229278.4 13037738.8 8620134.7 4405781 2413479.9 44221256.1 5115558.3 64661730.7 5595276.2 7651274.2 5686495.3 6740887.7 12203992.9 2214214.6 3817439.8 11873514.9 8517363.1 3465942.4 2465471.8 6270143.7 0 19613480.2 12490380 0 5995303.3 36278397.8 10268501.7 67923066.2 11417552.7 80106844.2 7055540.9 72303358.1 11250880 2000678.4 9065489.8 4325276 9655638.2 9294384.9 7850853.1 6700831.4 9165493.8 15240029 5247211.8 7084194.7 8601964.3 11973980 6829719.3 9848058.4 8588243.6 7388995.9 3539529 827109.6 2646773.4 8579162.2 6631903.9 5209060.4 5119668.8 12283000.3 17163784.7 342333.2 15547752.3 22892007.4 1607389.3 280195.4 22449418.7 3131435.4 0 14217707.3 3209807.2 6502114.8 9325507.5 773758.3 16267958.4 6428433.5 10768873.1 21994123.9 30413828.9 17710884.5 0 992669.1 87967322.1 2538617.5 57075657.3 17726776.6 11084572.8 639346.4 9682831.6 903163.9 15535466 94521096.7 36472121.9 24260538.5 11026265.1 8355297.3 14620845.6 7281490.2 5215068.1 5380345.3 3124923.6 7192648.1 81800866.6 2413796.6 20964193.3 8427391.3 4958625 41355607 4577727.7 5220911.7 3807598.8 6830830.5 6709663.6 4832790.2 4112554.5 9160349.4 3270868.1 88650333.4 2137465 19579761.5 4445529.3 4065944.3 6146176.8 45118910.1 5650243.1 7877396.7 26911922.8 14474069.9 9558669.2 15069627.4 5062425.2 27422678.6 5759861.5 4539628.4 3274736.3 63343120.9 53479997.7 9877527 4951442.6 9031324.8 2013511.9 6182968.6 5753041.1 8346238.1 7566399.4 173.9947_30.9 C20670 2-Amino-5-chloromuconate 6-semialdehyde M-H Unique NA 173.9947 30.9 3 174.0126_34.5 913214.2 7100226.6 6463269 5808225.1 2477030.2 3082027.6 1741658.2 0 0 826309.5 0 4073449.1 0 2369439.8 1110220.5 0 818722.2 0 4320794.9 0 0 5812246.2 0 0 3299252.2 7259764.7 7265939 4091082.4 731150.4 0 0 0 0 0 9277063.7 0 2247271.1 0 11548105.2 0 0 13092179.6 0 0 230791.7 2001092.8 0 0 3382929.6 3413818.1 2638394 872332.8 13041191 11026779 0 2310416.5 0 0 2243764 0 2826260 0 1243596.1 0 0 0 0 0 0 0 1820500 0 0 1527617.8 11990532.6 10670853.2 0 1945661 2248481.2 0 3330361.4 1901613.8 2980276.7 0 1906230.2 2765059.6 1944317.4 4642684.9 0 0 0 4361648.9 0 2748308.4 0 4130014.8 0 7196732.6 7399914.8 1958023.1 1338819.5 8645485.5 8834466.6 0 1374824.7 1155615.6 0 0 0 0 1753331.9 2736831.8 0 0 0 0 0 0 0 0 9733510.3 0 0 7312644.5 0 1518454.3 0 0 0 0 0 0 0 0 0 4837371.9 0 0 0 0 377533.3 0 0 2274034 2315830.4 670404.5 8408438.7 8939745.7 6748125.7 4441102.9 6751819.5 3515467.9 0 0 0 0 0 0 0 0 0 0 1271734.7 0 0 6209415.4 0 0 0 0 0 0 0 7423433.1 1862846.6 0 148352 0 0 3065861.7 0 0 0 0 3307927 0 0 0 0 0 0 0 0 8033329.5 3224144.9 0 6392406.5 5898227 0 4673938.8 8131608.8 9618840.9 0 0 1202529.1 0 1372725.5 0 853511 0 0 2663469.8 4212314.4 0 0 0 0 1446417.9 0 2574541.1 0 2524067.6 11992164.5 11614655.3 0 3005981.6 0 2151330.9 1396941.1 0 903872 1090342.2 0 0 0 0 0 6535952.3 0 0 0 0 0 4914891.7 4453803.1 3424570.5 0 174.0126_34.5 C00417;C02341;C05422;C06747 cis-Aconitate;cis-Aconitic acid;trans-Aconitate;trans-Aconitic acid;Dehydroascorbate;Dehydroascorbic acid;L-Dehydroascorbate;L-Dehydroascorbic acid;Phenylmethanesulfonyl fluoride;Benzenemethanesulfonyl fluoride;PMSF M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-N;InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N;NA;NA 174.0126 34.5 2;2;2;2 174.0303_23.5 3791968.7 4351116.8 4275864.6 4254399 8233316.5 6503316.2 3726533.4 6269234.8 5105112.2 5827066.7 6060548 7184087.3 6988969.9 7338269 4481289.8 4681678.4 5880042.7 8510829.9 5246999.5 7940662.7 6852367.6 6100427.9 3131480.1 5513809.3 5134825.8 3330979 3864085.4 5111868.7 8363228.9 6083029.6 5562197.4 8350208.4 6387503.6 4402802.3 8485053.7 4435339.9 5125272.9 4124480.9 4527022 7586255.6 2755915 6002474.2 4609239.7 5295669.4 5336811 6066343 5480543.3 3098040.7 4037595 4310986.3 4099795 5382976 5147934.4 4299407.2 5784653 5080143.2 5853098.8 6212160.1 4998688.8 5601416.7 9116424.2 11156895.9 4878236.8 6395953.2 8488219.7 6522320.9 5908741.9 5612874.2 5958762 4926443.7 10422581.7 5667547 5384078.6 3854705.4 4733679.1 4341285.1 4680770.4 6952238.6 4133825.5 6354344.6 3976652.9 6988882.7 7024961 4662518.7 4823814.6 5664096.1 5826839.2 4979911 5491587.9 3630717.8 6301324.5 3167042.2 5525452.8 3779257.1 4828038.2 3532932.1 5519334.8 4107202 4030908.9 4577889.9 5851734.7 4402456.7 4444737.7 4010465.6 3743760.9 3310516.4 5994535.4 6690000.4 3840830.9 8028461 5862989.6 7484850.7 6649409.4 5205734.9 6885596 4725698 4730876.8 6754088.4 5864549.8 3653350.3 5259460.5 8402308.5 5316925.2 4521230.2 7662415.6 7108912.9 4844509.1 5567032.6 5599226 6424371.8 5923204.3 4919907.3 6506039.1 8250246.3 5035094 4221017.8 5359148.4 3588342.8 3723122.8 4001788.1 5814709.6 5386994.8 5324360.7 4425994.6 5136180.7 8939993.1 5956353.8 6656509.1 7196506.5 3953591 3898161.1 1966453.7 8041430.3 6311187.1 3918225 5031383.2 3037359.8 5240039.1 5317601.2 5824017.4 6237070.7 5402251.3 4615608.3 5503870.9 8375004.9 5113428.7 4797274.5 5167324.1 7337709.7 3773766.5 3725879.7 4896479.7 5979731.1 4736752.8 2371900.8 4361831.1 6068177.1 6373133.6 8099931.2 6166584 6835225.8 6147667 4732276.3 4717579 6421618.6 6313607.2 5501432.7 4559748.2 9523704.9 7771650.3 5246802.2 7220390.8 7065565 7454224.3 6795001.9 4765774.2 5230098.9 2951013.4 4661306.4 5352294.9 4243121.9 3670834.6 7209369.3 5208644.4 7361850.4 5875122.7 8268053.8 7428770.5 5638088.2 4402577.5 5494697.7 4581491.7 5738980.3 6283187.2 8818834.7 4807257.6 6630588.8 5674537 6336977.4 7252400.2 4031661.2 8868424 4500213 4121747.4 4687028.9 9220579.3 5791542.9 7650390.6 4624964.4 5719229.1 5732787.9 5095876.5 5322054.6 4337989.2 3919273.7 4021983.3 2859440.5 6316012.4 3746760.9 6289999 6943501.5 5220385 3808299 3585125.5 3328495.3 4574566.3 3556962.1 174.0303_23.5 C05680;C18628 N-Dimethyl-2-aminoethylphosphonate;2-Dimethylaminoethylphosphonate;Thiadiazin;Milneb M+Na-2H;M-2H Multiple NA;NA 174.0303 23.5 4;4 174.0408_30.9 1566519.4 12760776.4 10257398.6 9301999.5 2611773.9 1124962.6 2473302 3270177.2 2632821.6 1069481.3 5079941.7 1265164.6 5281471.5 1178235.3 2837893.5 1201571.6 942550.8 4206878 2356477.6 4800158.8 2995291.8 606625.2 2178160.9 3782112.4 3507038.1 10079267 10650757.9 1684815.7 2598931.2 3293303.3 1395594.2 5811647.1 3767336.5 1064355.6 1094983.5 2797470.3 2318518.2 2231099.2 585786.6 2373880.4 570603.3 544011 2525552 1178777.8 1168539.4 708662 2617404.8 2237541 5443711.5 7144373.1 15420229.9 12509961.1 6507470.7 9665507.7 333876.1 2481767.8 512299.1 1910785.3 1580194.1 3273886.5 1790936.4 6877515.2 3431485.5 2684997.6 1130794.7 1254692 5126330.2 1338861.5 4443317 4363991.7 1279703.8 2317822.4 0 3889891.4 8528396.5 6001470.7 1490248.2 2264998.7 1571271 3236392.5 4179144.5 5444612.6 8516290.6 421430.4 373890 1478020.6 520588.3 1637495.8 1435265.4 0 4175560.9 1698554.3 2283533.7 2347318.2 2557966.3 1430296.9 3360228.6 10150972.1 11353903.7 12284902 16083617.5 7440297.9 8188386.3 3219355.9 3010002.5 2408074.4 4177397.3 2990049.2 2983870.3 2882142.1 5352456.4 1048140.2 3161162.9 3021712.3 5151056.5 1221762 1547995.1 3010251.5 1433723.5 1134636.6 1413866.7 2901733.2 727286 10202133.3 1958425.4 2110732.6 2007240.8 1443128.4 1769328.1 1359281.2 1465779.2 2209741.5 1887276.8 970830.8 3411434 2585353.2 3999315.5 1115245.8 1722713.9 2323174.3 2537322.7 2571029.5 2371736.5 1113567.3 1012605.9 4424333.8 9975484.6 10666311.4 13986534.9 12218379.2 8989643.7 4046487.7 1100863.2 4650903.4 1947795.7 3720821.4 526441.9 3979825.1 475268.8 2468510.8 6323942.8 1049714.4 1308753.6 6082254.9 3126539.5 976017.4 4257065.8 2192573.1 1011271.2 2254922.3 3510526.8 580510.3 698190.7 8836430.8 6191797.8 4206546.1 2428453 3487354.4 2424157.7 1236318.2 3074715.5 688408.3 623435.2 3084669.3 614604.3 4786706.2 744002.9 780452.4 1412739 6378778.4 0 7474573.9 634904.8 682984.5 3451047.7 619611.5 9873112.2 6367305.3 15825663.6 17668276 9942986.5 11138322.6 1297736.9 350856.5 2767083 2891784.5 2431305.2 3474056.2 2719624.9 3348439.7 3872246.8 4963329.7 5679708.4 5850433.7 2557951 1086333.4 4712154.2 7069890.7 1110477.6 2579959 1888192.1 3052967.6 5965627.3 4416205.8 631330.6 4096778 1445064.4 2003722.5 1044512.2 3126054.3 2056411 1891112.6 2023121.2 0 1756720.7 2140826.4 2115910.1 310136.8 2590106 1112651.7 3916520 3345297.4 0 6626750.2 5488582.8 11213288.2 16656.2 174.0408_30.9 C01042;C01045;C05520;C15996 N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;N-Formyl-L-glutamate;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine M-H;M-H;M-H;M-H Multiple InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N;InChIKey=ADZLWSMFHHHOBV-BYPYZUCNSA-N;NA;NA 174.0408 30.9 3;3;3;3 174.056_40.2 19993460.8 10696212.3 12608366.4 12956321.6 15028136.2 16601643.6 30590994 14673480.6 11258874.2 11885800.2 6902991.4 6157613.6 19696262.3 25613559.6 3743222.4 11674408.3 8024107.2 23544272.7 31253255.4 12819196.9 11656108.8 3445616.5 27000203.8 14648255.8 18742040.5 13438713.6 14256668.2 27111098.3 4678108.7 7246659.9 10557313.5 18446147.4 15689430.9 11984622 35701139.2 14506839 15009966.6 18335729.1 31488009 24044852.9 6468202.3 6561094.9 3981932 10951710.5 14393704 20238885.2 16292666.5 26272263.8 14337413.7 13861228.9 13169222.3 11855028.9 13682222.3 13088732.9 33832516.4 24755893 13131051.5 14149486.9 7032364.6 16871708.6 18337268.1 22405202 26575983.2 35988062.8 18533083.1 11465633.7 13869921.5 7150518.3 7961050.1 11821210.5 18311913 8025925.7 14742235.2 13394901.8 13568230.8 13695898.8 7669503.5 18038867.2 1982580.1 22700021.6 16191278 23421790 12717320.7 9828356.5 19521400.8 11589991.9 16065614.2 8386248.7 16552153.5 7395525.7 41393385.9 15431088.3 33433211.1 13010297.7 10115686.8 1442675.2 14450739.5 11658011.2 12297444.4 11390025.8 9906773.6 13183254.4 11568049.5 7811997.5 26818527.9 28056420.8 22050971.3 22641792.2 6465442.7 23536714.5 11062132 8912802.1 13250933.5 18260602.8 15372937.4 15327633.8 14927101.7 26202593.6 23663881.1 15943272.8 14321953.1 30384425.9 9842289.5 12789666 28990107.4 2556758.2 20915365.5 7091102.1 10529379.1 18938745.2 10558942.7 16034589 26635371.8 14978171.1 11353518 14217087.7 16619669.5 9683193.8 16037480 5399889.7 20007157.2 18597503 13559515.4 15119045 24547757.6 5109956.4 19400832.9 20635866.7 14279865.7 12449928.3 17618766.8 10730983.6 6721753.3 15338071.3 11994818.3 41090937.5 4401511.5 15770096.6 12852557.7 14317435.2 11769750.2 15783105.1 11738475.2 37679768.6 22189618.5 22167284.4 7869684.2 7339373.9 11371415.4 4532256.8 32526850.3 14742624.3 12354108.1 15389251.3 11819985.9 17882785.1 14359703.8 14066443.6 17459543.2 11894704.8 11713506 17508560.8 8203838.6 15081077.2 13788815.4 14366895.4 12933449.4 16112436.9 18982344.1 45956624.7 13655969.4 10936629.4 12830455.3 15154667.7 10311557 10225447.2 23083672.4 14785554.1 11809324.9 10950246.6 11771468.4 11818812.1 12890406.2 10508770.4 10234476.9 13944401.3 14343735.2 12961915 14628082 15290934 9753454.2 9309138.5 26367501.7 13352966.2 18434323.9 26476591.7 14903971.3 52684721.3 11395462.5 10260125.7 11485589.5 14595322.7 11384142.5 11217222.4 10093751.5 11433932.2 16565848.9 18102431.9 15125559.3 19172129 51312372.7 18086329.1 11409236.9 14785949 11639158.5 24833271.4 22663060.4 11344124.3 16615154.4 12632661.4 14838081.9 14532520.9 10842317.5 11619589.9 11055943.2 12183042.4 13998029.9 174.056_40.2 C06414;C06414;C06414;C06414;C06414;C06414;C06414;C06414;C06414 3-Hydroxy-2-methyl-1H-quinolin-4-one;NH2Mec;7-Amino-4-methylcoumarin;N-Acetylindoxyl;Acetylindoxyl;2-Methylquinoline-34-diol;5-Hydroxyindoleacetaldehyde;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;3-Methyl-quinolin-28-diol;Gentianine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 174.056 40.2 1;1;1;1;1;1;1;1;1 174.0641_58.1 898030.4 1081750.2 1082666.4 1083542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234025.2 1229996.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187868.7 1209486 467687.1 344010.3 1113473.7 1218298.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213738 1164352.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088006.4 1169418.1 392542.6 511040.4 1001362 978684.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 948154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127720.2 1106304 219585.1 0 0 0 0 0 0 0 0 0 0 236346.1 0 0 0 0 0 11822380.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5777051.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397637.1 613934.1 0 620384.9 1051031.3 1001034.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1877181 0 0 0 1073743.7 1055393.5 0 0 0 0 0 0 0 0 2025430.1 0 0 0 0 0 0 0 0 0 0 1080710.7 1061797.3 521090 698418.2 174.0641_58.1 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M_[+4];M_[+4];M_[+4] Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 174.0641 58.1 2;2;2 174.0884_21.1 4732060.3 2337631.9 1735239.2 1504074.6 4037465.1 2675947.7 5426770 5698060.3 3028125.6 4853343.9 4506079.3 725188.5 856964.7 2503239.7 4848451.4 1567937.2 4480891.9 2609513.2 5198726.8 4356503.1 4449233.3 4163768.5 4424047 2791269.2 4037071.1 3038277 2058899 2112575.8 4078990.3 5012708.3 3896565.2 2885015.2 5002040.6 4068474.7 1447842.9 4420161.2 3608942.6 4223144.9 4084734.1 1954021.9 3254595.1 1743935.9 3023522.6 3531932.5 2125106 4205224 2776649.6 203171.8 1297710 1069784.2 1477970.9 2129644.5 1921294.6 2470331.8 5539979.8 3285604.8 4379868.8 4420409.3 3896833.3 4390585 3339291.1 4726862.7 2354375.6 1643421.2 3667236.6 4888518.5 4365555.5 3606903.3 3378148.8 3763558 3441868.5 3171408.9 5661070.1 4655354.8 2259093 2771309.7 2027068.7 3463743.5 5581709.9 5907792.4 1750950.1 3075778.7 2860972.2 1647978.7 2264869.5 3405597.1 5309425.6 824730.5 2722823.9 334741.2 0 986087.3 2148469.5 3277557.4 2347814.5 1828968 6198869.3 2586015.3 2181867.8 2234786 3052431.7 2143153.5 2462066.7 2631678.7 4950678.1 2962371.8 4666298.3 3868815.4 4776389.5 3607635.9 6716310.7 1457816.7 3247812.4 3954717.2 5690490.2 4739853.9 3478532.2 3259133.7 1064010.2 1490799.2 3026005.3 6452566.5 1991197.9 2945068.2 1523331.5 3196373.2 1701738.6 4537142.3 4131417.6 3962927.3 2742423.3 3219781.9 3650237.2 2123907.9 2946152.4 1391917.7 3353475.6 713801.8 4241174.7 1637301.3 2988367.4 3667292.4 5401440.4 2964288.1 2227674.5 1565299.1 3835797.3 2864456.6 3444986.7 3304651.7 4832812.5 1614628.6 1595571 2586748.4 999264.8 0 2465689.7 0 2519880 3620503.4 2723690.6 1946622.9 3430559.2 0 2528221.3 2243763.1 4811046.8 2111492.4 4504250.2 1832853 2995338.9 2829727.2 2164907.2 2145322.8 1998033.8 3074698 5279420.5 4535288.6 5673427.8 2250005.6 5111082.7 2652981.9 2511495.4 2611953.8 1807329.3 0 5106498.2 3250982.4 3026263.3 7456680 1643056.1 3304851.3 1805988.8 4457481.6 4757293.5 4220248.5 3968869 1770204.8 3350544 3557214.2 4025313.5 2371166.7 3841227.7 4682929.9 2824668.4 4861329.9 2667567.5 4710235.4 6308821.6 1106496.3 2768517.8 2576330.9 5573133.2 4160075.8 5736904.5 1528286 5542903.2 0 5562842.3 3150618.7 1515035 2330620.4 2963927.9 3262765.4 1690664.2 2263454.5 3678373.4 2930994.8 1433397.3 2179338.8 5061571.3 2703440.4 3444154.9 1614708.1 1021821.1 4185186.1 2540029.8 1572578.3 2928489.5 2344606.5 1333326 3931393.1 2212017.7 4547211.4 2139194.9 4095821.7 1706315.5 174.0884_21.1 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M-H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 174.0884 21.1 3 174.1216_44.7 0 870119.9 0 520615.3 530879.6 220891.2 118564.6 118099.6 0 476089.8 300117.6 557673.6 0 0 241670.9 2146061.4 971086.3 651523 412070.3 0 0 515915.4 238249.4 0 227102 0 0 359454.7 105005.9 0 113256.2 0 0 1543738.8 1164362.8 397822.4 0 1747608.1 988462.3 436680.7 0 1883862.5 0 211697.7 411889 351608.5 1298877 0 0 2725956.2 0 0 0 0 1690398.7 520771.7 0 0 0 1796872.7 134991.4 846756.6 117483.2 197573.8 0 0 0 0 0 268613.8 162001.4 0 106046.7 1248595.8 0 0 82916.3 2176678.7 947247.9 0 732159.7 377691.4 141203.8 0 177418.4 0 175807 76307.2 0 1338784.6 0 1718709.4 0 1320546.8 0 376159.1 113487.4 1819354.1 0 1316180.1 0 0 0 194167.7 1742814.3 736141.5 240326.3 0 1562051.4 181941.1 1650335.4 1430784.1 150310.5 187610.3 0 1495967.8 409562.5 0 270360.2 222123.5 289946.5 0 0 0 0 239243.2 294240 0 1761346 239846.6 0 777096 2380853.5 347877.1 0 260583 0 111480.4 267697.3 1481038.9 0 237818.6 709748 0 1365075.6 195510.8 1850524.8 0 0 0 0 920975.3 0 0 413237.6 0 213647.3 0 0 232753.1 0 0 127202.2 0 0 995625.7 140201.7 0 311551 305657.9 267041.3 1542337.6 0 0 1465619.7 374996.9 1478106.5 0 343127.6 1714943.6 430424.3 0 0 220663.1 970102.2 0 517556.4 0 0 0 0 0 0 1036679.4 469493.1 1670731.5 0 0 0 163624.1 0 0 0 0 550650.1 0 334609.5 1952666.7 0 2492978.6 0 0 0 0 0 0 0 0 304084.1 739338.7 0 284802.9 0 0 0 260401.3 0 0 496440.5 810713.2 0 586113.5 0 218831.8 484409.7 0 0 0 0 341003.9 0 0 0 0 0 1378153 486402.8 174.1216_44.7 - - - - - 174.1216 44.7 4 174.5555_128.3 0 0 0 0 0 185273.1 300781 0 126646.3 376484.4 172057.7 0 0 0 0 148813.6 228987.6 325309.7 198816.6 148454.9 498706.4 272035.7 162365.1 0 0 0 0 90500.1 175712.4 0 201198.4 205861.3 159881.1 285816.7 251919 323980.4 207882.7 229984.7 112730.5 204173.2 111065.2 321607.4 269674.4 287623.6 261285.5 298852.1 308134.2 221679.8 0 0 0 0 0 254764.6 178499.7 235981 247883.6 184786.2 134800.1 169451 175629.8 665738.6 175580.7 302411 102582.2 191978.6 207084.1 180327.5 204326.3 171740 173592.1 233574.4 247663.5 202058.4 0 0 234914.7 170008.4 242380.1 262752.9 197167.9 218529 235907 253465.1 304652.7 187161.7 288786.5 248519.4 209353.6 303661.4 151632.8 228239.4 298967.1 200893 285870.3 359688.6 288486.4 0 0 0 0 0 0 321702.8 320460.8 152687.5 232314.3 189002.1 336185.6 121917.2 256938.7 196545.6 251593.4 282359.9 182527 279138.5 179211.4 201847.3 246945.9 153050.6 195119.3 210915.1 342326.9 0 306525 221343.1 54273.6 288152.9 335089.7 392367.1 406813.3 283855.9 172511.7 185559.5 422161.2 233193.2 198519.9 180778.4 252852.6 134563 347783.1 306526.5 228857.2 106284 282025.7 151952.8 0 0 0 141411.4 0 179124.6 79906.1 167095.5 206368.5 336403.3 246317.3 320094.2 252342.9 208720.2 246626.4 195972.3 257441.6 408442.3 174207.9 177125 324879.2 166059.8 153127.5 215396.8 356274.6 182011 236599.1 167065 186499.6 253081.9 195902.5 337220.2 156972.7 109373.9 107234.9 296343.5 167872.7 387847.5 272855.4 422132.8 288124.9 370639 379502.3 217450.7 323274.4 243990.3 150002.9 336574.8 231817 294101.2 155003.9 114156.5 203182.3 0 99772.6 0 226218.7 423578.4 195969.9 268125.9 264782.5 324868.8 282878.9 176107.1 212120.9 244267.8 248907.7 273569.8 227417.3 94359.9 197526.5 214893.2 187029.6 240659.7 217997.6 200250.3 274076.1 0 157346.3 227839.3 164851.2 205707.9 338114.8 255801.8 78340.3 271016.5 393636.4 188799 241510.2 135089.2 414190.8 197514.4 192984.4 219043.8 202359.9 299225.5 518827.7 156270.8 184068.1 207086.8 317442.1 174.5555_128.3 C08026 Oxycodone hydrochloride M-2H Unique NA 174.5555 128.3 4 174.829_28.8 3407568 6316670.2 5025081.4 3727429.4 599009.6 0 1219340 0 0 0 0 0 0 0 1266131.5 0 0 0 0 785726.4 0 2130929.7 563246.3 0 0 4010677.7 2549267.4 2103129.5 0 1438431.1 0 0 418485.4 0 838851.7 0 0 0 0 0 2699899.2 0 0 0 0 1789512.1 0 0 3168811.6 2647099.8 4551884.8 4183971.6 479209.5 1732718 1409936.8 4654348 0 0 1347664 1848375.6 0 0 1373449.9 1573539.5 2546396.1 0 5387853.6 1816403.5 1098053.2 1027190.1 3523710.9 2250059.4 1494621.4 0 4519236.3 2754393.2 2079917.6 2233916 1485300.1 2093177.8 0 4172684 289505 2387166.9 1158555.7 0 416362.9 2064884.1 1387777.9 0 2522090.4 0 2067872.3 0 1278252.3 1822678.7 2218905.9 2497611.3 2753766.2 2105835.2 2076697.4 2096770.4 1927870.1 1340804.4 0 0 1691897.5 2072900.6 1676431.4 0 0 0 0 4101944.4 2235291.7 1726012.4 1925118.5 1479823.3 0 1921653.8 0 0 0 2160912.6 1473813.8 0 806598.2 0 0 0 4379330.8 0 401521.4 0 4238755.8 0 0 1567488.2 0 0 2144622.8 1343491.8 2329767.1 0 410840.6 955516.8 7356736 2731038.3 1514137.2 3997801.3 2876922.4 3867994.3 991238.6 1201251.2 829572.4 0 816283.3 4939979.5 0 1080472.2 1050071.5 229975.5 0 0 0 1040463.3 0 0 300452.2 3066083.6 2518559.5 0 3436305.7 4023941.7 3697480.1 1796336 590369.3 1118731.1 0 965858.7 2628332.7 1088108.7 0 0 0 0 0 0 1831792.3 0 0 1510334.5 1718975.2 0 0 1051368.5 5668890.6 3947151.8 5179056.8 4011764.7 1644124.1 1399446.7 1728001 0 0 1491362.1 1793046.1 2226376.1 1276700.5 0 0 3565280.8 1395188.5 1840866.1 1581713.1 1763045.6 824412.8 1024716.5 1405552.1 4733748.9 3320861.7 1289209 1294720.3 1220888.6 1750363.3 1241227.4 941042.1 1344763.4 923236.7 0 3063654 0 3962622.7 1145453.4 335680.4 732001 0 0 0 0 0 0 0 5359206.1 6498845.1 4016483.3 4773106.4 174.829_28.8 - - - - - 174.829 28.8 4 174.8396_18.1 585933.4 422200.8 755847.8 816362.7 265369.8 195797.2 358845.7 290135.3 329369.7 387454.4 298235.5 386256.8 170611.3 145585.6 223596.3 287275 307805 81526.6 160615.5 156013.4 232974.4 98020.8 221458.7 140802.4 182340.5 698710.2 750117.5 266484.3 130371.4 160744.6 129880.3 72427.5 216215.6 143893.7 226066 109569.6 317778.7 180596 2278737.7 75420.1 124292.7 1028911.1 55879.5 557521.6 5748.3 23000.1 1010765.3 165941 387956.5 427055.3 638334.2 1567585.3 3769.1 18611.8 227562.4 195267.3 191705.3 199445.2 94937.5 634643.3 110881 1345993.1 122109 102779.7 69339.1 281502.9 114730.1 138512.3 129728.4 618190.3 469567.2 95724.6 344749.3 99881.4 702958.9 1423499.2 175746.3 162955.6 681673.7 147677.2 182164.4 110830.8 126981.1 166573.3 87093.2 94663.9 132589.6 63395.3 132269.3 744812.2 86620.9 469730.3 112833.6 71670.3 442200.9 171833.4 501351.3 1612566.6 761870.6 0 807764.6 477685.3 600980.3 511432.6 177570.6 174620.9 156928.7 283176.1 366753.9 158735.4 169316 164398.3 161384.7 213255.2 170440.5 275509 163072.9 327683 487720.8 170331.8 324307.9 825557.4 466686 538530.3 193284.6 150687.5 156610.1 153995.7 169965.8 374581.3 164037.8 337032.2 157087.9 175855.8 177484.1 176178.5 177066.9 223058 253231.2 410681.4 152055.8 446354.1 156890.4 379563.1 3095077.5 352970.6 0 0 0 177952.7 1420780 278309.9 78914.9 83583.5 55280.5 78880.6 83014.6 1059957.6 632024.5 0 1260348.8 566750.2 50457.1 11132.3 32936.1 779734.4 44273 39521.4 32500.3 73665.4 550543.5 678563.6 432063.8 279758.2 152698.1 42340.2 41550.5 539257.2 374465 24966.5 600018.7 0 475993 66641.5 5725.9 1206652.7 14044.6 500599.9 657292.4 50283.1 548466.7 478635.4 0 443398.3 462257.9 54288.4 91151.1 157382.2 1754462.7 0 328064.9 1311276.6 176895 137918.4 204465.9 853394.9 633971.9 120495.1 105057.7 300798.4 456956.7 124315.7 166606 113780.3 110081.3 144172.5 106721.9 98814.3 140780.9 140440 704607.1 289842.3 0 2111938.3 198204.6 174567.1 174371.9 153772.1 147197.4 1618503.1 351207.9 116666.1 366885.4 145255.1 106607.2 133074.7 309914.2 1456466.4 131537.8 130323.4 139804.6 132964.6 111603.3 195776.8 251515.5 639110.5 197959 174.8396_18.1 - - - - - 174.8396 18.1 4 174.861_18.3 0 635403.9 125021.4 115512.5 135826.1 98642.8 866695.3 106646.8 107203.2 131929.5 121049.6 122405.9 105369.6 112463.8 104681.9 111730.8 112381.8 89836.1 97455.8 104292.3 118272.4 99241.3 102252.3 110336.6 107268.2 680051.2 221456 98714.6 93590.8 345051.4 110280.8 440244.3 112502.7 98606.4 0 95354 85796.9 90457.1 91116.9 89948.3 96366.8 87962.9 362371.6 77031.1 106124.4 74925.1 87323.6 99133.6 74672.6 120166.2 0 0 0 0 176592.6 137791.1 145512.8 144411.6 490625.7 76457.7 86279.8 127261.6 104118.2 104974.3 728858.6 114571.3 95488.6 126433.3 81156.5 93093.2 212177.7 93554.3 120093.1 105282 0 0 92518.3 107982.1 243416.5 80399 108314.5 98506.4 78733.7 106642.3 118579.4 89222.4 134650 99560.7 444857.4 113023.7 92404 78773.2 86013.4 88738.2 100009.6 105218.1 91423.5 759146.1 0 0 0 0 63460.8 132060.6 85294.4 109547.1 102287.9 82661.6 94930.1 119533.5 103708.3 251981.7 90948 93989.2 500512 98243.2 130526.1 133701.8 85812.2 115728.5 790204.1 118655.5 89735.1 46668.1 112489.8 461423.8 598459.8 100799.3 144049.1 163875.4 102354.7 114379.7 110948.1 288319.6 112544.3 107943.9 113734.9 0 108098.8 88172.1 121214.4 80870.7 81904.5 97070.6 120054.6 79030.6 0 0 0 0 74882 108943.6 91391.6 128212.9 272938.4 203306 575228 95162 102234.8 94965.7 95387.2 99827.7 107021.8 102515.5 109739.8 94396.7 106807.2 108694.6 114434.4 118227.6 95655.1 95772.9 109386.5 74283.7 663152.6 105951.1 103221.4 82381.5 85044.7 102079.8 97651 86889.5 94102.8 382492.4 66378 71764.9 344550.2 61134.1 75201.9 188067.8 86879.5 285018 54050 591219 89380.9 712878.7 41133.4 0 16821.3 0 47391.6 0 100724.4 100268.8 0 110222.3 374613.2 388834.1 87936.3 98408.1 62952.6 75977 120323.2 75955.1 94716.4 94342.2 77608.3 70312.2 121359.6 527165.2 77371 401958.5 0 0 78898.3 82751.2 88598.8 76985.2 84072.5 419663.6 78194.8 64591.7 745153.8 88182.7 0 85958.1 75302.6 69515.4 82315 237493.6 76776.1 73131.8 149245.2 62594.7 0 0 538966.6 174.861_18.3 - - - - - 174.861 18.3 4 174.9212_161.5 546993.1 276877.3 287771.2 277002.3 401893.9 396286.4 279294.7 362012.3 507887.2 617966.2 534911.1 315930.2 456361.2 400051 284350.1 251743.4 485228.6 263015.9 439843 538022.4 333849.2 452856.3 414905.3 401058.7 339334.8 267843.3 449952.7 285618 469039 602575.1 360953.5 407874.7 498444.1 387731.1 429765 592045.6 368490.7 362207.6 539495.1 566771.3 511164 264874.2 558874.8 474432.4 366156.6 548254.1 450530.6 504774.3 379216.5 242642.9 279519.8 282385.6 287897.8 246935.5 513351.2 349788.4 258639.2 500089.8 420340.3 374449.9 322576.3 499520.2 485373.7 446238.7 502545 521103 313847 488836.4 553339.1 497036.7 385977.3 383559.2 430211 565036.2 188694.6 259673.7 483769.2 409525.2 457360.8 593029.6 478435.9 380430.6 181398.8 432973.7 209017 478553 436889 534946.4 511596.4 402115.5 503591 509654.3 489926.6 557413.4 545441.9 329482.3 465516.9 254026.2 307425.3 299442 294578.6 123681.6 98133.2 344113.2 500900.9 372367.2 437617.3 424014.8 408068.5 444470.5 487149.3 492990.8 581696.3 368564 422074.2 376490.8 423516.2 423758.1 344122.1 546666.3 363446.9 350428.5 398429.4 254445.9 545840.7 571349.9 324840.2 524360 326723.1 530073.4 520442.1 448560.4 576134.5 538663.8 530311.3 358551.7 453338.3 343515.4 567883.3 417775.7 354325.3 517036.6 453401.2 457960.1 593004.8 538303.9 308274.6 312165.1 301718.1 265635.6 228622.2 233524.1 407098.9 477779.8 267918.9 449234.6 344934.1 394157.9 429245.3 465863.4 274733.7 394516.7 473338.6 569031.2 405400.2 538294 508789 505566.6 124296.7 449313.7 312244.7 385759 528194.7 258101.6 230484.3 422864 472103.4 352480.5 393969.2 486062.4 411405.3 486426.6 492469.1 525395 514616.1 520169 499255.1 521133.6 517221.3 535472.4 488223 592398.8 431243.1 178567.9 608526.6 569714.4 394576 335793.9 312765.7 289905.1 226681.4 363491 239594.9 523685.1 315514.7 444576.6 400057.7 603549 539777.5 420517 593497.9 416936.7 512619.2 425029.9 543789.7 487688.5 593426.5 283143.6 303326.6 528848 337655.8 467661.6 421681.7 399908.4 424213.8 306768.1 256642.8 432482.6 557287.2 164643 411771.2 658470.8 401291.2 525751.7 225178.7 596552.7 468560 423145 600936.4 305948.7 414835.8 430100.9 411622.2 365055.7 306381.4 415344.5 498646.2 174.9212_161.5 C14699 1-Hydroxychlordene;Chlordene hydroxide M-2H Unique NA 174.9212 161.5 4 174.947_18 1068521.2 667056.5 892619.1 639390.2 411698.9 250355.2 216669.3 153004.1 164667.5 194007.3 125955 159804.5 166676.7 135555.1 116620.9 133552.4 113618.3 119899.2 106365.5 142721.4 89318.6 115965.9 144859.5 95969.4 117667.4 317699.7 491747.4 460764.3 217930.1 105654.3 167615.6 149731.7 118504.3 108939.8 92609.2 136396.2 137048.1 104417.3 86031 139974.5 145279.5 168285.4 136074 142076.1 142241.8 149337.5 126637.6 151536.2 274608.1 476801.6 771845.8 684457.3 976800.1 901179.2 736371.1 261277.8 186753.3 167693.6 112862.8 179277.3 159210.5 149159.9 131480.1 132000.3 116938.2 132868.7 129761.7 108805.9 112443.1 159833 142508.2 130196.6 119565.6 142714.3 616928.6 646503.3 529614.5 203147.2 162153.3 156910.8 124032.5 121248.8 215445.1 128262.1 147985.8 120541.2 110524.5 131274.2 136454.5 133148.9 93742.8 116163.3 99767.6 118558.7 118507.5 117010.9 131024.2 311671.1 467791.2 608055.8 704506.9 776627.9 986579.8 535294.2 320910.2 208286.1 173357.3 138951.2 150833 158745.9 148532.8 145984.2 134081 144589.7 115826.8 118349.2 113611 119597.4 84795.5 137397.8 89602.4 105772.2 94894.9 341756.9 369201.2 163810.1 322966.3 160622.4 121170.8 95148.9 137134.8 145624.2 142137.8 146355.1 179900.4 151004.7 110042.3 138004.7 136254.5 91641 155579.7 172555 116831.6 98508.4 118227.5 106271.7 773509 561324.6 767756.4 1210105.5 612681.9 323820.6 259486.6 194237.6 192102.8 161447 161212.4 172244.1 147155.8 229745.9 171458.3 57638.7 144875.3 85416.4 140766.5 182932.8 201257.4 183152.9 212302.5 124807.9 199855.5 115966.3 56142 414492.4 504529.2 262004.3 202095.1 201189 246406.1 209179.3 214641.5 202442.6 155068.2 186399.5 133634.4 163742.5 126831.8 106345 176343.8 168018.5 52878.5 138742.1 92652.9 127188.2 74724.2 131784.2 439348.5 723828.5 780108.3 655589.1 684423.6 696031.4 554653 191966.7 163434.4 174945.3 115100.9 95827.5 168393.6 140459.7 125387.5 143875.5 108187.4 102575.9 139384.3 128514.9 144726.2 129726.4 95222.4 116460.8 125479.8 141258.8 442799.8 1027786.6 696081.3 116447.9 116461.4 153966.7 115103.8 114894.6 73915.5 166649.5 145297.2 117462.1 89214 138930.2 129629.5 117388 92827.5 101500.9 136024.8 147876.5 163088.4 326322.8 540004.7 595993.2 412059.6 174.947_18 C13964 Fosfomycin calcium;Calcium phosphomycin M-H Unique NA 174.947 18 3 174.9559_25.7 11272153.2 72437487.7 63931714.2 67321662.2 11639951.6 11121266.3 6430039.4 9561022.8 8211652.8 6207239.9 5836093.3 9340351 6472184 5971685.5 5717506.7 6979380.5 11313500.1 9506700.9 5671312.1 5957147.1 6195062.9 6911317.5 6053017.2 6929268.2 6821808.2 77523879.4 69696303.6 5948891.6 9081055.7 5651294.4 7492248.1 6281242.6 6506251.8 7272360.2 42474990.3 8432086.1 6113510.2 9062268.6 7332190.8 4747378.8 5181258.2 6119568.1 5749617.9 7792764.3 7465030.6 8107204.3 10921931.8 9483880.5 52578875.9 52468435.1 92026438.5 79097659.5 86899564.8 84912613.7 7449526.3 6293515.2 9669516.9 8602535.8 7840284.3 7077073.1 9441636.8 6123380.6 7718214.9 7919737.1 8876319.1 9197495.6 8546822.7 7710178 8510303.2 7416998 7528266.1 7130382.8 7336000.6 6853720.4 72103997.1 72715926.5 7879613.7 8916101.4 8118279.9 7059984.8 8372849 7320544.9 9360192.7 8947530.2 8962489.5 8127672.9 7229800.8 7132978.6 7087555.4 7451846.6 7523219 7151343.6 7262625.3 7659802.8 9424446.2 7883135.1 7591709.4 51497604.8 61796586.1 58926635.1 76287002.6 71213497.4 70850885.5 7450735.7 10412406.9 8778364.2 7057214.8 5923172.4 10551238.4 6090186.3 6707386.8 5790723.6 6904838.3 6165924.7 8960421.4 8338514.2 7612752.7 8143793.1 5789317.9 5467925 7570923.7 7815622.2 6762016.5 63406209.7 6599806.3 6125331.8 40088962.9 7119948.1 6532787.1 7948927.8 5768895.7 6420227.4 5180919.7 5670205.3 5533806.8 4917330.9 5949234 60633506.4 8337566.6 6008893.7 5795900 5800453.4 6518913.5 5201292.3 7153801.2 5003455 42289783.2 45484024.7 55663748.1 81583141.5 59409155.1 30066733.3 6840094.5 11509177.1 55579046.8 7846519.2 11676710.5 8479551.2 9531006.3 14489623.8 6916120.4 7911527.8 8680415.7 6512098.6 4669367.9 56856232.4 6724623.1 8930720.3 8493415.1 10868281.8 7982785.8 9576502.8 9120232.4 60637659.8 35612949.1 7720911.9 7964995.7 6018455.4 7395740.1 7781728 5690683 7733814.2 7321623.2 7866997.3 7450666 8468762.5 4866836.2 2638750.7 5026461.5 6006770.7 6812318.6 9643561.1 6584453.2 8838934.4 6330163.4 8691656 26058620.6 72394333.5 85375456.8 73573664.2 66946000.4 64944551.3 7702311.9 4965909 7137239.5 8182251.8 4919799.4 7033282.1 7053268.8 6890087.6 7082179.5 5863012.6 7616546.2 6695514.9 8423640 6066846.1 7984276.8 6702759.3 10252295.9 8379854.9 7222640.6 7045820.3 74830304.1 64104806.3 7327485.3 7287557 6448428 7285086.2 7653594.2 7030191.4 6222905.7 5562634.6 8402578.5 8725681.4 87065749.9 8691680.3 8497181.3 8483923.4 7277548.7 8126915.7 7757408 6577168.8 7340647.6 37624431.1 38499716.1 49011282.2 7426939.9 174.9559_25.7 C00227;C05682 Acetyl phosphate;Phosphonoacetate;Phosphonoacetic acid;Fosfonet M+Cl;M+Cl Multiple InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N;InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N 174.9559 25.7 4;4 174.9622_128 1415623.5 808026.7 415584.3 452623.9 736562.2 708303.2 660791.3 683286.6 647037.5 784698.9 620809.2 626914.1 702799.4 364470.6 605583.2 567224.2 534570.1 356528.6 448964.7 705443.4 660590.3 654685.1 709858.7 462073.4 736732.8 303850 460158.5 605495.2 467563 485596.2 691975.2 422626 569139.2 704778.7 1043186 776621.5 484225.4 205047.1 540130.2 732502.2 151149.4 999568.2 885569.7 630922.7 361412.4 778068.7 475777.8 455158.2 425347.1 508073.8 628911.6 235025.6 259902.2 191575 502086.5 640872.3 833065.5 747816.2 714172 412383.5 629504.7 573332.7 85878.4 639161.2 733562.9 380571.5 227816.4 547870.6 432474.1 780027.1 403776 682884.5 607758.2 801253.5 225300.8 215472.5 636565.1 589818.7 738159.6 631318.2 786769.8 361321.5 580987.5 775772.3 813727.6 707139.2 836405.3 529903.5 508898.5 919608.4 908928.7 926530.2 851765.1 626676.4 1019186.5 786560.2 1049993.4 535351.5 322677.8 598896.1 542649 313867.7 296473.3 478228.3 615730.2 723874.5 687938.1 636181.3 733492.4 625204.2 388958.7 417489.1 720807.9 736944 438464.2 645930.4 542803.3 757660.7 514979.2 667014.8 484975.8 628462.4 577048.7 391753.6 677567.2 490298.9 314379.6 575690 393287.6 567826.7 816483.4 792455.6 364874.2 400817.1 647633.7 596051.2 624788 1267454.7 757312 826948.9 611305.5 757839 768677.2 569472.1 528355.1 504071 324545.7 488883.6 406132.2 523417.9 308059.7 503371.9 774752 366438.2 1207705.3 317944.3 1067617.6 753272.6 492241.9 483684.2 871788.1 553266.4 726666.6 711014 848206.3 1421262.8 395535.2 534716.6 854803.2 364389.9 350733.1 680061.1 414437.4 558795.3 738023 366831.6 487398.7 849104 547310.7 419940.6 780381.1 641018.4 772413.5 264382.5 835528.3 298687.8 1019469.7 448681.2 550520.2 854250.2 786531.5 300858.3 268902.5 634667.9 843831.2 320658.5 333649.1 651972.7 512889.5 411553 328631.1 362070.6 704685.3 574165.4 673923.4 480469.4 369829.3 492255.3 500894.4 415190.3 762184.6 676744.7 381305.9 619617.6 282052.9 744577.3 891851.3 646475.9 320205.4 432579.1 721223.4 671877.7 383186.5 341500.4 507042.9 537081.6 853651.7 372507.9 507874.9 714600.6 746657.7 704624.5 598306.2 481386.9 1858911.8 1078704.7 707169.7 693165.4 896063.8 797730.5 740147.7 678826.2 1012039.4 547256.4 565826.9 379774.1 764513.9 174.9622_128 - - - - - 174.9622 128 4 174.9871_30.8 5947917 8743487.5 2798039 4673133.6 5493461.5 9175431 9216254.4 3475523.6 0 18796491.2 2567171.1 9794174.2 134112.2 40240718.8 6898577.9 9777040.1 20364830.9 5718708.9 19876743.1 0 0 2641486.8 11532636.9 2019894.3 6349440.7 2922823.1 4961110.8 18932684.5 3394012.2 2426015.3 19679724.9 4130678 0 2807231.8 60014383 0 2322471.8 6515296.6 22671398.2 7675722 0 12345624.6 2099110.6 0 26142126.5 18228299.5 7443039 23538494.4 4645176 5970546.5 9979830.3 9578540.9 4557305.5 861143.1 0 30481643 6585569.6 4143372.4 4507974.2 9178732.4 3439055.5 138605.6 24456748.3 0 10022395.6 7801216.4 7433353.6 347754 1986530.5 0 4105658.2 6892892.3 11022140.1 18295079.6 1628069.7 2920421.2 5471762.5 6519880.3 19076192.3 9930756.9 21773275.7 2298668.6 11156314.7 0 33193245.7 8864695.7 37904704.4 14840550.8 11166363.2 4229088.3 7741891 24772838.6 3696347.8 23193187.7 590153.8 17813467.5 1395784.7 2553980.7 4250379 9230285.1 7527052.8 3206042.4 3023476.5 6674568.3 8358305.1 9623974.6 6282498 265938.5 3939576.8 26726349 585493.6 43570479.7 465045.8 4847129.7 4672082.3 5337979.7 8928310.9 0 261894.5 7746379 6340816.6 1437356.9 379003.8 3320517.2 863273.5 14054334.1 5418672.9 1080547.5 2764848.7 25829812.5 6700062.4 43589056.1 7208246 56369154.6 6121054.8 48625158.4 7924282 789313.7 7375014.7 685996.8 7201404.3 5781259.6 6111259.1 5449600 7021533.4 9552386.7 4976931.9 5328648.9 6244098 7796357.5 4703095.2 6583110.3 6607544.2 5677584.4 4965889.1 963853.9 0 6053956.2 4827602.8 1705256.4 1889549.1 6640309.1 11065806.4 0 9925333.3 11994889.5 0 311406.2 16829439.1 373561.4 0 9778272.5 1606910.5 5133065.3 5836353.5 1240091.7 9749751.6 3214465.3 6768221 13176641 17808452.4 11039660.5 687855.5 2209367.3 59323899.1 1885.3 39151187.8 12895097.7 7191779.4 1441738.2 7145921.1 1966397.1 10293681.8 62921961.1 26089491.7 15932963.4 7692999.4 4088272 7664918.1 4813756.5 3134665.8 3169015.2 1652768.8 4741500.8 55292778.6 1480885.8 13602526.8 5920735.9 3268262.5 28517855.3 3048638 3157976.1 1604396.8 4450811.5 4514441.8 1562340.9 3131651.8 5768661.1 1326298.8 58718699.4 2379177.9 12984415.3 3003611.1 2654255.2 3533097.8 30147928.4 3727177.9 5247802.8 18386602.8 8792576.3 6371805.9 8950656.4 1756746.5 18968676.4 3922249.9 2436644.2 1755518.4 41361264.3 36672487.5 5869808.3 2484842.4 5838916.6 1381767 3663213.5 3380955.6 5844066.6 5122274.7 174.9871_30.8 C00265;C00950 Dithiothreitol;14-Dithiothreitol;threo-14-Dimercapto-23-butanediol;DL-threo-14-Dimercapto-23-butanediol;Dithioerythritol;erythro-14-Dimercapto-23-butanediol;DTE M+Na-2H;M+Na-2H Multiple InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N;NA 174.9871 30.8 4;4 174.9956_29.8 3897958.8 1703715.3 1104452.5 5312777.2 19605486.2 3483557 4987963.6 4741162.8 8785668.9 4771988.4 0 3362344.9 3569903.6 6279877.8 6645663.6 4832394.3 5184925.5 3474605.6 3765576.5 5905270.7 2966845 0 4070797.9 3352178.9 2373854.5 1194395.8 2441056.8 4611113.5 4045953.1 0 6095191.7 6791088.5 1276246.8 2256935.1 9110633.1 0 7409722.2 5656821 4432465.8 5748887.4 0 6410118.3 2426941.1 4558965.1 6755819.4 4719086.9 4057287.5 3583515.5 5879201.6 3544584.7 2346198.8 1486445.3 3550815.9 1268203.6 3366439.9 5602439 4783058.5 5704389.4 9019607.9 2374871.1 4436151.4 0 5556629.8 0 6014925.3 7320923.8 4567310.4 12163486 3075110.4 11285164.5 2091185.9 6245276.5 3318737.7 3784855.6 4573403.2 807368.8 4854508.8 3086910.3 2756039.7 3068405.9 3387768.6 6347657.5 3375344.1 10409987.7 6170663.5 2177529.1 5336627.1 2372310.7 4075150.4 4654760.3 10277012.8 2696514.2 4327938.8 5474470.2 12951317 2950278 483016 6112209.9 2535104.3 2166082.8 5346304 522871.1 1647613.1 2823608 3639174.3 3982186.9 4189106.9 3224900 4476167.1 4075625.1 5808207 7437623.3 1145571.4 5348037.9 1159988.1 3178981.1 4017485.7 0 12908930.8 5567014.9 5968970 2654164.4 3526663.6 1541508.2 4520252.6 1797774.6 2667148 9167383 2959515 2063735 8365425.1 8100142.1 4528983.8 10484112.9 4464275.4 8369584.2 5179725 0 7355716 2707962.2 5084119 6932954.1 5468511 5496764.2 6069515.5 5531042.8 2721204.7 0 8666184.2 4514060.8 5803901.5 2989441.2 4325427.2 12118072.2 3506799.5 5602870.6 2119749.2 4224100.7 2792845.1 2463858.6 4793600 3291355 4018677.4 10317173.1 3535693.3 2989740.2 2270302.3 0 2595144.3 0 0 2987314.1 4553009.6 5313572.1 2429138.2 0 499859.6 4221522.6 3928621.5 4874724.2 4754494 5963654.4 13064993.6 0 8990556.4 6883194.3 3521058.6 6497529.2 4648728.3 571631.4 3430587.9 1941344.8 4997634.2 10621103.6 3140183.4 2903603.5 10803180.1 4396240.3 3965567.4 4144608.8 1708357.9 2350844.9 3523058.8 5116665 12761792.9 0 2904636.5 3649424.3 3236083.3 6406167.3 3260038.7 0 1772540.9 6244706 2745092.3 10819872.2 2859639.3 3305891.4 5558876.3 14011478.4 0 4893511.5 1669525.7 4602857 8245670.4 6076744.2 0 3756302.8 3070330.4 2200957 3560253 4928117.3 4351448.1 2223237.8 0 2692906.9 0 9932099 8078756.6 4531566.5 3066455.9 4916319.1 0 8712502.2 1773922.9 5015923.7 2919320.1 174.9956_29.8 C02359;C02364;C02371 2-Fluorobenzoate;2-Fluorobenzoic acid;3-Fluorobenzoate;3-Fluorobenzoic acid;4-Fluorobenzoate;4-Fluorobenzoic acid M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 174.9956 29.8 4;4;4 175.0143_27.4 5620264 4168937.6 4837778.1 6863455.5 3139525.4 2116490.1 0 4657846.3 3016969.5 5069107.2 1611899.9 5283088.8 2411579 1508236.4 0 2765290.5 1819165.4 5208390.3 3396900.5 2016706.4 2623627.3 4724906.9 3487893.2 2163280.3 3912718.6 619920.6 4141298.2 2027157.3 3412723.7 2896495.6 2320847.2 6717712.6 1316704.6 2541036 3823086.5 1238813.4 2143472 0 5304273.2 4033082.7 1737738.5 2587544.1 1325880.9 5781336.7 4179094 4534477.1 2913756.5 1107340.6 2790544.2 2912981.8 4716847.5 3376345 1737698.7 1794238.5 2413553.8 5960368.1 2827775.7 2022061.1 3377867.7 3384057.1 2901796.1 5284235.3 7130697.6 2060295.6 2103739.9 2492986.7 6772830.4 3446627.6 2900539 3061861 3498161.8 4379398.7 3913346.7 4020376.2 1889198.5 2290088.3 5997357.1 3425753.3 2165916.8 3147588.1 2510416.9 4602468.5 6163178.3 2170069.4 2322051.9 1737241.6 3736087.5 2763007.5 2167972.5 6478133.5 0 2780640.7 0 1263115.9 1612776.1 2509094.4 6698393.3 1603000.7 2477706.9 2160846.5 1758508.2 2385466.2 3584295.5 4671321.3 2579421.2 4635266.8 2421530.7 2076161.2 4764308.3 4644356.5 3416710.2 4194243.3 3328888.3 2078024.2 3403274.8 4191475.4 3257522.9 2118292.3 2726970.3 2383942.1 2444023.3 2962152 3297399.3 2381505.3 3883379.6 2006073.3 4365246.8 1576488 2648935.7 2573030.2 2005118.9 1091263 3104848.3 4532419.1 1834879.9 2774792.7 3951735.7 0 0 7669006.5 4544928.8 4402509 9432700.7 1757693.9 2744854.9 1894593.3 3683184.5 3316096.2 2564696.5 2546594.9 3058996.7 0 2532359 2744412.6 3120335.5 1615495.2 0 3096972.8 2236999.9 2311536.9 1929381.6 2600457 2918420.4 3771051.6 3039116.1 4820397.8 2317378.4 3601406.4 3322367.6 6510305.7 1302550.2 2641681.3 2622568.7 3782239.7 3642510.7 8475293.5 2450576.8 2266098.9 5048092.2 2543682.4 0 2292969.3 0 8727861.2 1993517.5 1963188.5 2459049.4 5329137.3 5268735.4 2054595.6 3628210.6 3465161.5 2822265.8 2966585.9 3296508.6 3569952 5252261.1 3412420.8 1417139.9 1805798.5 2647579.9 1670764.1 2815507.3 2217153.2 5731723.6 3262930.8 5634296.4 2262539.8 3242829.3 2644745.2 9179735.2 1985923.3 5423011 3979183.2 1317010 0 3077040.1 3026483.7 4976208 4315812.1 2515747.9 3674579.6 2401731.6 2162085.3 4139199.8 3972802.1 2305432.2 1455534.4 6046750.7 2386128.8 3306351.1 1878397.7 4693352.3 2050957.5 0 0 3144469.3 2395106.2 3058888.2 5906149.8 1519171.3 2461347.7 4297046.7 2903434.9 1850361.2 4382368.4 2527730.9 175.0143_27.4 C06608 Diethylphosphoric acid;OO-Diethylphosphoric acid M+Na-2H Unique InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N 175.0143 27.4 4 175.0248_133.1 1093379.4 707978.6 514609.8 237763.2 0 1043854.5 0 0 0 618799 326181.8 0 404023.2 0 516543.8 0 410508.2 395464.1 265454.2 497915.6 472811.6 213158.4 627866.8 395786.2 336392.9 525865 511600.7 525112 556818.2 545205.4 335228.4 375045.6 525189.5 441278.1 509795.4 488692.6 614181.7 497119.1 434488.7 510849.5 623382.4 440845.1 486240.4 432312.5 313399.9 510900.2 788665.9 446402.2 368734.9 464375.6 609738.7 657869 494466.7 543141 308740.9 573713.1 351041.5 739055.4 537687.2 266480.5 397039.5 388208.7 793712 739366.7 496472.3 199876.4 565159 723992.2 272265.6 412579.8 930371.2 724058.1 627681.2 490846.9 353286.8 307045 734088.6 440081 812801.8 414984.3 526727.1 396630.3 362983.2 406739.1 330851.7 264564 502391.6 542725.2 555028.5 138470.9 561069.2 0 567950.4 584679.1 566784.5 315592 551522.7 585169.2 368596.8 366058.2 397130 391413 308328.9 481049.8 456855.7 523590.5 258410.2 845118.7 599443 350698.7 292681.3 386723 812531.7 664391 565602.5 677713.9 667211.4 808703.8 641200.8 341255.1 347139 636427.1 169966.4 450351.1 300051.1 511993.6 364738.1 389677 470718.2 420580.8 713560.4 363914.2 631790.4 589358.3 344645.6 275019.9 593998.3 294993.7 463277.5 422969.7 663568.5 375118.3 714867.6 490354.7 497881.4 389053.7 563008.1 318618.2 564593.1 422775.4 260442 603936.2 297035.5 348116 343945.5 445973.8 204548.9 604120 348844.9 591633.4 372871.6 335936 705066.8 413562 383596.2 547164.7 510720.3 685944.4 478795.5 409048.2 512415.4 705522 416443.1 476108.7 431934.2 338391.2 423270.1 556140.1 780421.7 590451.7 604832.7 477681.4 507308.2 918408.6 561908.8 368469.7 539824.5 701464.5 230426.7 581747.3 227476.3 320770.4 816000.7 660791.6 561420.3 109093.3 524019.4 388931.4 613906.7 732815.3 521901.3 323351.3 462669.7 316146.5 506965.4 413570.6 501401.9 700718.4 292824.8 690233 36591.4 487974.1 434933.9 705179 552297.9 334806.4 340829 464467.9 611198.9 338379.9 931359 494541.9 456088.8 315434.8 455916 273697.8 359189.6 513456.9 494800.4 492382 674150.8 460674.7 520953.9 400355.7 370592 655075.6 625934.5 553430.8 795103.6 262630.2 492846.2 689208.9 407861.6 350061 317590 679263.2 517160.3 175.0248_133.1 C00072;C02670;C03217;C03289;C03387;C04053;C04349;C04471;C06033;C06430;C06440;C19806;C20364 Ascorbate;Ascorbic acid;L-Ascorbate;L-Ascorbic acid;Vitamin C;D-Glucuronolactone;Glucurone;D-Glucurono-36-lactone;D-Glucurone;2-Hydroxy-3-oxoadipate;L-xylo-Hexulonolactone;L-xylo-Hex-2-ulono-14-lactone;D-Glucurono-62-lactone;5-Dehydro-4-deoxy-D-glucuronate;4-Deoxy-L-threo-5-hexosulose uronate;(4S)-46-Dihydroxy-25-dioxohexanoate;3-Deoxy-D-glycero-25-hexodiulosonate;25-Diketo-3-deoxy-D-gluconate;(4S5S)-45-Dihydroxy-26-dioxohexanoate;Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate;D-Galacturonolactone;D-gamma-Galacturonolactone;2-Dehydro-D-glucono-15-lactone;Propane-123-tricarboxylate;Tricarballylate;Erythorbic acid;Isoascorbic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N;InChIKey=OGLCQHRZUSEXNB-WHDMSYDLSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N;NA 175.0248 133.1 3;3;3;3;3;3;3;3;3;3;3;3;3 175.0612_145.1 1463642.4 473367.5 534126.1 913012 582086.1 795840.9 420045.9 805821.1 637449.1 706202.3 578437.6 905451.1 572961.4 441735.3 672016.1 960376.8 976781.5 509221.3 395096.6 923299.7 848687.5 607902.7 655670.1 357731.7 945376.6 686054.9 224018.5 772432.8 611582.7 603001.8 781855.8 853506.5 800379.6 1053019.5 489667.6 987868.4 714925.8 1010767.1 541401.1 717281.5 498070.3 669957.4 886779.8 901233.5 644826.1 301204.4 938576.8 906679.3 783569.8 453290 751110.7 897558.4 555038.6 216283.2 667142 699817 1011289.4 765649.8 922035.5 488639.8 422738.8 699052.4 603270.6 673277.4 830651.7 903975.2 1057447.4 697008.2 524829.2 917905.3 774411.5 989169.4 648379.4 756582.2 365029.7 913143 1001908.7 360951.8 819098 884872.7 1066363 431892.7 839307.4 1345493.3 385311.5 683797.4 802639.3 661611.7 946325 862319.9 640871.8 699601.3 419094.3 494161.9 768628.3 393156 482074.9 407469.9 805425.6 680827.1 1315662.4 885294.1 561913.4 558716.8 939288.1 461526.6 809916.1 850078.8 624698.6 520523.2 963264.8 714956.8 525218.7 919122 1226458.6 1059176 653780.8 1035875.2 683238.5 1015317.2 518708.6 687613.1 558268.5 721943.4 606052.1 655062.5 576478.6 861790.2 429530.1 492738.7 435737.9 577309.8 518022.3 801669 551965.6 938289.5 883735.4 660838.4 497393.7 577082.5 961415.3 811152.1 485813.7 508332.7 738816.1 354604.4 900832.4 489180.4 586896.5 846622.9 675403.8 1146049.2 395377.6 601934.2 335855.6 822366.7 455259.2 1175659.6 895533.3 598938.3 844009.6 809611.6 992187.6 447934.3 849189 682201.7 1254706.2 575616.9 789768.2 492043 691376.1 371608 627244.3 816379.2 630273.2 712867.7 614753.6 651713.1 1106448.3 429430.5 405334.6 570320.2 973938.4 995196.4 474397.3 1046265.2 706140.9 748022.7 721333.2 871991.5 666825.9 842410.2 652036.5 485926.8 637042.3 422660.7 276730.5 693170.7 698670 1147170.9 483247.3 407637.4 357801.1 368028.5 878681 485434.6 482689.8 1085232.5 683062.9 766856 728431.9 847932.2 878623 860872.4 464332.6 292711 859153.7 657354.3 781414.9 537534.5 1100045.4 704657.8 706548.6 583073.2 776304.3 404151.2 963299.1 321375.6 658016.2 620084 397562.4 792479.6 840823.5 678566 388616 1092145.1 697304.6 650653.7 924581.3 532123.8 960300.5 1020303.8 881480.9 745417.8 561340.3 973836.9 758638.5 175.0612_145.1 C02123;C02504;C03328;C04411;C05994 3-Propylmalate;alpha-Isopropylmalate;(2S)-2-Isopropylmalate;(2S)-2-Hydroxy-2-isopropylsuccinic acid;2-Isopropylmalic acid;3-Carboxy-3-hydroxy-4-methylpentanoate;3-Carboxy-3-hydroxyisocaproate;(R)-2-(n-Propyl)-malate;(2R3S)-3-Isopropylmalate;3-Isopropylmalate;3-Carboxy-2-hydroxy-4-methylpentanoate;2-D-threo-Hydroxy-3-carboxy-isocaproate;2-Propylmalate;2-Propylmalic acid;Malic acid 2-propyl- M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA 175.0612 145.1 3;3;3;3;3 175.0724_36.1 185842.2 23325914.2 18928022.7 16272257.9 0 0 0 0 0 0 0 0 0 299063.5 0 0 0 0 849795.4 0 0 0 655.6 0 0 24026720.8 24944328.7 0 0 47714.5 0 0 0 0 0 0 0 50961 0 0 0 0 228060.8 0 0 0 2306639.2 0 10993227.2 11080822.8 24706399.5 17844594.9 26233360.3 21891477.5 574863.4 364465 322223.9 306823.3 0 350910.8 558155.6 818918.1 448153.9 0 419409.3 1050110.5 3970852.2 0 0 0 478141.7 1530566.4 0 0 20911619.8 22765327.5 1128918.9 249663.4 501076.6 275831.8 470109 0 0 0 903494 2314734.8 0 0 602272.8 0 0 0 315382.9 0 0 2364816.2 0 18828403.3 26034555.7 4366023 20799758.4 23112451.6 23685542.1 1156868.8 1148006.5 1025988.3 1127105.1 1173434.2 0 1227355.5 1127438.4 1028603.1 1109019 0 4951121.8 2742639.7 1050336.8 1170075.7 0 2876929.5 0 1276521.5 2431914.3 28570313.4 0 3013351.9 1120033.9 0 2363043.7 0 0 1097837.9 0 3735683.4 1683723.4 1144105.2 0 1011791.4 0 0 0 1095046.7 0 0 1562112.4 2642448.7 13932719.3 26004553.8 5510215.4 26127453 18908635.3 14452254.5 81524.2 0 0 0 0 0 0 0 75839.2 0 390730.3 0 1715375 89070.1 0 0 0 0 0 0 766010.6 21597241.9 16475627.7 394262.6 607326.5 0 104131.4 2194383.7 0 0 0 0 0 0 65319.2 1084191.4 1893595.1 0 1081518.7 0 981584.8 750950.2 1422244.3 0 7563190.6 2456726.8 32262162.6 5556639.1 27025130.5 19439712.1 698177.7 471175.2 0 0 402665.5 394174 1794413 0 0 0 534149.5 854170.8 534128.8 0 1221400.7 1192826.6 1389153 1011525.3 0 4636152.2 24991474.4 27712379.5 543819.1 587310.3 0 436322.2 1144118.1 789175 0 2198861.8 2248915 1178057.5 0 0 0 515882.3 0 2260716.9 411305.5 1479847 0 20170420.8 21515104.7 23488925 461010 175.0724_36.1 NA D-Alanyl-D-serine M-H Unique NA 175.0724 36.1 2 175.0764_58 4294518.5 1539106 5781159.1 5874693.6 612120.3 599783.6 0 0 0 0 932975.3 0 655567.7 0 595787.9 0 0 1606732 0 1631902.9 0 0 0 0 2055953.9 6350472.4 6250670.4 1444469.9 0 0 0 0 0 1395394.6 0 0 0 1671026.5 0 1510476.4 0 612652.6 1192752.7 0 1200488.9 1451720.5 0 0 6047069.3 6171959.3 1629469.3 1447905.4 6501072.3 6470985.5 0 0 0 1122954.7 0 535627.8 1376163.4 0 616598.7 0 616621.4 552427.6 0 0 650260.6 707776.3 888646.6 805861.4 0 0 6535362.1 6588638 822053.8 0 0 1180102.2 0 0 0 0 0 0 0 0 625267.1 0 0 1486001.7 0 0 0 0 0 6424623.2 6327176.1 1548584.4 872908.8 4828721.3 4719329.7 0 0 0 0 0 0 0 0 0 594269.1 0 0 216264.6 594100.9 697679.9 0 563267.9 0 306031.8 0 4654287.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987484.2 0 0 0 0 5692713.8 5729085.1 939186 0 410284.5 131880.4 0 0 0 0 0 0 0 1290058.1 0 0 0 0 0 45371601.1 0 0 0 0 0 0 0 347126.2 187668.1 0 0 956327 0 0 0 22403820.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840738.7 864177.9 0 342101.4 4705119.1 4725351.2 0 487274.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6166595.3 0 0 0 4720497.6 4496354.3 0 721786.9 0 0 0 0 0 0 6711089.2 0 0 0 0 0 0 0 0 0 0 4855132.8 4759703.7 454646.2 3295484.1 175.0764_58 C06359;C08453;C10389;C12299;C14083;C14102;C14111 Ethyl cinnamate;3-Phenylpropenoic acid ethyl;Lachnophyllum ester;2-Decene-46-diynoic acid methyl ester (E)-;Prenylbenzoquinone;Cinnamyl acetate;3-Phenyl-2-propenyl acetate;cis-12-Dihydroxy-12-dihydro-8-methylnaphthalene;cis-12-Dihydroxy-12-dihydro-7-methylnaphthalene;5678-Tetrahydro-2-naphthoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=WJSDHUCWMSHDCR-YVMONPNESA-N;NA;NA;NA 175.0764 58 2;2;2;2;2;2;2 175.0976_147.4 410052.4 289489 250019.4 432117.6 92355.4 235207 392791.7 273961.7 232714.7 198364.8 187130 193005.9 266482.5 286195.9 324551.8 207931.3 200580.3 225846.7 198327.5 339707.4 206576.8 212366.1 196021.5 251822.8 240462.5 167201.3 189919.7 237032.3 244325.8 288701.7 312219.9 101574.6 283267.8 220376.8 187117.8 199970.4 251152.8 300215.6 294191.4 209658.8 90896.8 147640 147124.6 387786 239097.4 384414.3 308235.6 291491.6 265642.7 354621.5 265823.4 327193 280783.7 251781.4 296908.4 287416 171991.9 416622.9 212301.5 241110.5 210191.4 204518.6 180445.6 217642.1 206097.9 318519 259330.2 280016.3 97464.9 290555.4 305858.9 225489.8 298272.5 244449.7 183873.4 274124.6 252730.8 435750.3 346770.8 246092.7 140842.3 233756 278424.7 142375.6 294758.9 237497.1 173350.9 259216.6 198463.7 195132.2 133782.7 213100 406027.3 163081.3 287716.7 362202.7 124950.9 164701.8 389830.5 249854.4 334783.1 269461.8 184477.5 227814.1 259788.8 179468.7 365296.1 298155.3 300719.6 258899.1 200463.8 311035.3 326131.2 159830.2 103473.6 113066.1 229906.3 304057.6 190936.8 290190.4 270020.9 223141.1 248800.1 253929 277458.1 120605 133998.5 311672.4 307079.6 243864.8 241023.2 341907.5 411328.3 349249.5 195993.6 346011.9 199594.3 65450.9 182502.6 230711.7 332786.7 392681.9 268764.4 220406.1 140370.7 250966.5 278871.4 288813.3 199002.4 113317.5 282940 189268.3 90447.7 239819.9 312612 144696.1 261794.9 217050.8 237881.1 126582.9 234986.9 288864.4 263656.9 232842.1 369149.9 153064.6 322942.2 269319.7 241395.1 420130.3 180164 198752.8 234790.9 253461.5 313553.1 358375.3 313197.8 161246.1 217875.7 230916.6 357392.5 288184.4 276371.6 323431.3 266941.1 376540.9 340631.9 211972.5 162470.6 259885.2 154655.4 291380.8 192111.8 406849.7 340388.6 176860.2 182647.5 209480.7 192685 408701.9 298532.4 269606.2 206436.2 201566.7 140278.4 248513.6 166123.3 285496.7 202462 292956.3 142464.8 145022.6 306306.8 186792.7 286689 231826.6 136566.1 228959.2 256355.4 164749.2 388315.9 171614.9 329901.6 169156.8 275915.8 183005.5 229271.3 343742.7 295548.2 329070.3 223071.6 204950 198229 274804.5 238378.4 319839.8 313709.7 280261.3 252489 185535.8 293369.2 494325.1 247962.6 167774.5 309757.8 136976.3 349091.4 175.0976_147.4 C11917;C18744 L-Cladinose;Metaldehyde M-H;M-H Multiple NA;NA 175.0976 147.4 3;3 175.0976_19.8 758989.7 0 793037.6 599038.5 2456647.3 0 736859.4 731548.5 718917 1226063.6 2832344 0 484328.4 0 0 1153350.6 1599467.7 331241.2 308036.3 1946634.1 685603.2 0 1250745.1 0 532558.3 0 977658.5 2336324.5 186758.6 1093059.2 732418.1 0 681187.5 0 0 390893.9 403802.5 585652.6 0 0 200156.7 0 0 506072.5 1224131.3 0 0 0 0 0 953855.4 0 11801.5 2190.2 0 1390365 1283981.6 1867036.8 881210.1 0 367288.5 1593647.8 2601191.9 519870.1 1201.8 169800.4 0 0 227633.3 1201107.7 1479516.5 242224.6 470873.2 503047.9 2403.7 0 885171.1 0 0 0 255107.8 843056.1 2835848.2 0 0 0 279662.8 2647121.4 436290.8 0 0 105126.3 453320 0 11626.9 0 1048091.5 0 26309.6 474219.7 0 17336.4 4918 395556.6 0 24333.7 206297.4 561392.2 0 1260046.2 0 488180.3 0 1768866.1 1028690.6 1468917 124612.3 688137.9 282101.7 1378002.9 750836.3 509372.1 0 0 464416.3 2039026.5 6134.1 31437.8 374493.1 429035.9 683130.2 1874617.9 1029147.6 0 31242.5 609583.6 0 2217369.2 0 1427442.4 0 0 384563.9 0 165218.6 911785.9 1488063.3 0 0 601747.4 0 1172506.8 1942288.7 0 1542608.4 303805.5 212373.5 2903131.9 597036.6 461873.8 1344964.3 837131.6 493863.8 627736.9 0 0 0 119223.6 564426.5 0 232394.2 0 0 35073.9 0 386376.6 0 1647692.2 0 161521.8 1638718.3 942124.6 0 949649.7 1104120.9 423340.8 968246.4 864124.2 0 1490878.2 1013042.6 0 0 238413.1 1529759.4 286026.3 7875.4 77043.3 0 177444.8 178910.7 178200.5 483691.6 390388.1 1002643.4 434440.7 440254.3 247100 177916.1 438952 177229.4 185400.9 230905.9 166074.3 4496739.8 358911.5 190990.3 654783.1 522618.7 184276.7 190346.3 577494.1 182598.8 187412.4 209604.7 333279.1 612064 3927329.8 639456.1 658990.2 633913.1 178472.7 616628.6 256214.2 527439.8 518841.7 177854.1 171191.7 613110.2 247893.8 166395.7 261251.5 207164.9 445324.8 183607.6 158811.4 582730 175.0976_19.8 C11917;C18744 L-Cladinose;Metaldehyde M-H;M-H Multiple NA;NA 175.0976 19.8 3;3 175.1129_90.7 332269.3 0 274368.8 307318.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1593624.6 0 0 0 0 0 0 388296.8 354111.1 474223.7 0 0 0 0 0 0 0 97775.8 0 0 0 0 0 2522607.5 0 0 337065 0 0 0 338551.9 321746 0 0 211603.8 181327.1 0 0 0 0 0 750359 0 0 0 0 0 0 0 0 0 0 0 0 2597309.5 0 167528 208076 0 0 0 0 0 0 0 0 2757935.9 0 0 0 0 0 0 0 0 0 0 0 0 100815.4 98957 0 0 429899.6 430312.9 0 0 0 0 0 0 0 0 0 0 0 284953.7 0 0 0 0 581298.3 0 832619.5 409523.9 409519.6 0 0 0 0 1051961.4 0 0 153335.8 0 0 0 675250.3 0 0 0 0 0 0 0 0 0 0 572065.6 567010.8 0 0 369425.9 284810.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331624.3 306579.8 0 0 0 0 0 0 0 0 0 0 0 368424.9 0 0 0 0 0 2390838.3 0 377418.4 0 487323.7 531373.4 0 0 0 0 0 0 0 0 0 0 0 4771817 0 0 0 108282.9 707935 0 102711.3 0 0 0 0 0 0 0 0 0 0 464903.5 0 0 0 0 0 0 0 0 0 0 6502996.3 0 0 0 0 0 0 0 0 175.1129_90.7 - - - - - 175.1129 90.7 4 175.1492_110.3 0 229536.6 116444.2 96601.4 0 281641.6 89412.9 2595.7 105841.9 683965.3 45316.5 0 0 0 123877.6 0 0 953973.5 185852.3 101818.7 187965 322873.2 0 0 243662.5 0 0 158167.3 413592.1 514550.2 0 155009.1 138779.2 0 0 90446.6 354844.4 345819.7 184251.1 190863.8 0 403318 479961.8 149482.6 336765.2 45618 297246.4 186493.8 213117.6 0 948170.9 1074103.3 164416.6 128610.3 1094109.8 0 137252.6 207574 0 92297.3 101810.7 226927.5 388507.9 503352.1 115894.1 226372.5 115652.7 0 149769.7 289547 500034.7 203394.4 378623.2 0 34623.8 0 0 0 495663.3 316182.3 0 0 0 145106.4 0 79220 0 0 76951.6 0 0 690105.6 0 0 192624.6 91714.3 449051.1 0 0 0 3199214.5 22983.2 0 173389.6 0 201461 232147.7 0 108905.9 247992.7 299031.5 110157.4 99232.3 0 76788.3 0 225886.5 0 0 194763.9 0 166646.6 186396.1 57298.8 168326.2 127574.6 0 135342 128143.9 0 100001.6 136710.3 0 295110.2 84614.6 327728.9 0 0 0 91658.5 30676.9 170734 0 0 326196.5 91490.9 60839.3 36298.6 55785.4 0 309136.4 0 82818.3 0 0 0 0 0 0 410297.8 0 174997.4 196942.8 72586 333133.4 0 295843.8 0 254161.3 0 0 0 0 0 0 0 317300.5 0 162763.8 22876.2 755224.5 0 289667.4 0 252328.8 0 276020.2 49888.4 632292.8 0 0 0 139341.7 437032.9 642241.6 0 100725 0 0 0 84812.9 87285 0 166711.9 106793.1 0 131633.1 409316.8 95111.3 0 0 72172 0 102426.8 0 0 272049.3 0 0 163840.1 0 114021.1 59313.3 103887.7 168517.1 170011.5 0 0 0 0 0 0 147439.3 3052273.5 0 77280.7 0 87166.2 0 149975.3 0 136464.2 0 88542.6 0 0 0 175.1492_110.3 - - - - - 175.1492 110.3 4 175.9595_27.6 0 2898386.8 5286064.1 2699192.2 2087881.3 2465473.4 0 0 0 0 0 0 0 0 0 0 3412411.9 0 0 0 0 0 0 0 0 2624196.8 1620443.8 0 0 0 0 0 0 0 0 0 2810600.3 0 0 0 0 0 0 0 0 0 0 0 5296276.3 2286839 2350927.5 2830825.7 2845483.9 2735468.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2471566.7 2128474.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5521556.3 2466359.3 2129008.9 2229924.1 4285226.4 2290407.3 2227349.3 4499145.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1900313.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2794953.5 0 0 0 0 0 0 0 0 5402101 3175909.9 1474362.4 2396227.3 2088526.7 2231210.8 0 0 0 0 0 0 3322357.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3927349.1 2335336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3789206.7 0 2852389.2 1648496.6 1604769.8 2905214.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137159 2534984 0 0 0 0 0 0 0 0 0 0 3813099.8 0 0 0 0 0 0 0 0 3086615.5 4208432.4 3355749.1 0 175.9595_27.6 - - - - - 175.9595 27.6 4 176.0096_23.3 3858584.6 2765205.4 2836387.7 2489193.8 3115164.7 3005480.6 3434473.8 2416658.7 2396956.2 2677259.5 3447838.2 2239445.5 3626056.4 2826081.2 4721822.4 1857237.4 3028924.2 2487035.7 2909233 3585805.5 2845453.6 3084283.6 3281590.3 5370146.2 2949611.9 2506878 2472233.3 3181407.8 4080327.6 4114719.5 4517116.9 3623193.4 3180141.4 3311834.8 2437862.6 3887689.6 2778736.9 2745877.3 3379905.8 3153973.7 5986564.4 2215943.7 3973180.1 3017679.2 4337694.7 3932851.1 3662738.2 3564943.2 2191978.4 2485768.2 3052895.9 3242269.7 3268389.9 2561531 5249266.9 3651177.3 3509397.3 3822762.9 3248076.6 3489746.8 4086792.1 4559495.5 3837809.2 4686977.7 3422713.6 2984733.3 2710015.9 3253054.8 3733983.8 2770535 4113918.4 3246759.1 3879669 4816139.7 2554566.7 2364269.4 4919189.1 4506141.1 2810829.4 3353485 2255667 4033757.2 3179724.8 3014320.2 3003640.1 2642975 2996853.3 2315656.6 3234569.4 2592074.4 3849367.7 1853455.8 2710935.8 3625757.9 2960014.8 2477579.7 2331001.2 2132676.9 2030290.3 2139058.1 2933076 2374716.4 2122596.1 2315439.4 3544587.3 2912237.6 3582344.9 2925312.1 3311518.2 4047620.9 3796973.8 3207291 3970192.2 3200189.1 4268230.6 2363663.2 2598650.4 5547995.9 3294135.9 3156005.4 2486528.4 3440554.1 3661931.1 2817385.7 3321713.7 3084034.9 3410479.7 3053279.3 2357100.4 3947947.6 3295097.6 3711453.8 3136338 3625233.5 1601663 3959420.5 4947876.2 1331064.6 3536135.8 2731042.8 2884875.7 2719846.4 2498503.6 2719350.2 2521193.6 3735297.5 3387514.3 4521581.2 4517589.1 3028521.5 2716165.1 1917911.6 2493746 2398886.7 3378111.1 3583539.2 3193184.5 2554705.8 3169634.1 2861824.2 2766841.1 2929074.7 7971749.4 2781281.9 2899519.8 3284937.4 2583726.9 3134740.3 3692592 3668044.3 3349354.1 3439133.7 3619852 2958853.8 2372119.4 2849118.9 2972979.8 2821344.5 2987879.3 3721210.8 4225385.2 4020976.3 3165248.1 4424876.4 3550492 3019076.7 3537788.2 2525698.7 3857861 3048923 2556076.7 3204082.7 3271759.1 3545757 3517956.7 3027393.5 2863288.8 3040985.9 3064135.5 2627325.7 2277709.4 2274735.4 3445010.1 4440790.7 4004859.5 3677929.7 3297883.6 5426123.9 3232638.6 1882754.8 4442106.1 2942312.6 3409797 3882318.2 2914083.5 4039416.5 3721651.4 2980692 3123226.3 4061337.2 2766259.3 3517457.2 2794577.8 2185326.8 3856627.2 3948186.4 3713804.4 4609365.4 3765145.5 4114540.8 3615578.8 2594996.4 2535991 3534506.4 1793522.9 2513987.7 3430605.8 3654461.6 2490741.3 4459055.5 2531648 2867615.9 2384868.1 1976538.5 2326328.5 2926397.2 2610690.5 176.0096_23.3 C01210;C04122;C04126 N-Methylethanolamine phosphate;D-1-Aminopropan-2-ol O-phosphate;(R)-1-Aminopropan-2-yl phosphate;L-1-Aminopropan-2-ol O-phosphate;(S)-1-Aminopropan-2-yl phosphate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 176.0096 23.3 4;4;4 176.0276_23.5 0 3034524 3227738.5 2462665.6 9519258.5 8687483.9 8835588.3 5775061.7 4767593.9 1204265.2 4954993.4 2490726.5 2348972.2 5785207.7 0 4762846.3 3698554.8 2169880.4 1919768.2 2663375.7 3797225.3 4006939.4 2682067.5 9527805.2 3466558.5 2013341.8 2314840.6 6362248 2621894.2 2566951.6 3704216.1 2917653.7 2377152 2489326 4734636.1 2313297.3 7688457.7 3925351.4 3634366.6 5755620.7 3663373.4 3499826.2 2198596.1 2179147.6 2497184.8 2219425.8 5945371.9 5986267.8 1097251.1 1474752 2471755.7 3477133 2565906.7 2081424.8 9626597.5 5861698.6 2762330.5 2739787.3 2351294.3 7935061.9 2805960 4408834.2 5552689.4 5084521.5 3442750.4 2028861.8 3226697.9 3986671.4 5781288.8 5977783.5 3882252 2205255.6 5802031.4 2949426.2 2464537.8 1494157.8 3963042.8 3180726.1 2234219 4688605.9 7962702.2 2311942.4 1944225.2 3338575.3 2454338.9 3703651.7 7114588.3 6665607.5 3291646.6 10647234 3186560 840112.3 2848393.6 0 2680415.1 0 4162419.7 1814928.9 2170432.7 1461720.6 2309381.8 2121923.1 5318720.5 3685092.3 2012029.9 1353066 5183560.2 2184387.1 10997813.6 3909250.9 3838495.5 8671773.5 2202486.3 4845968.9 2549553.2 8246041.4 6120804.1 2809016.4 3859635.6 2043714.5 4116211.2 2851026.2 3817869.6 2262716.9 3268443.7 2727530 2463170.9 3040037.4 3214261 4125759.6 4915722.3 1774886.4 2039137.4 2592384 3292440.3 5575915.1 4127475.6 0 3682639.1 9165711.8 3089118.6 6139815.1 2264939.4 3353692.9 2987201 4565039.2 1388948.6 3762625 2203606 1833976.1 1520810.6 5766244.4 3476221.5 2920055.8 3948522.1 9600528.2 1513656.1 8794466.2 5529136 5027421.3 1829619.4 6449194.4 3397185.5 2368553.8 3274601.8 2585599.5 9662699 3061011.2 2661841.9 2158490.8 4884942.6 3222537.2 7987407.5 3076315.9 2841926.7 9503357.4 3076466.1 2925111.7 2545481.8 2404705.4 2994102 5349460.3 2516325.3 1932795.1 2325259.7 3340186.3 5490056.5 2957097.6 3496216.1 2756910.2 5483781 3589005.8 4202280.3 2434672.4 4242829.9 4694106.4 1421110.1 2540222.7 2195463.5 3176811.8 1914210.3 5414530.7 5927203.2 2842643.3 3750837 3111138.8 2189581.2 3197818.1 5054673.5 1984605 4034374 11871287.6 4064166.1 8741900.1 3502407.5 2447959 2451590 7333002.8 2585684.7 2914817 3032420.6 2244208 2277649.9 1807507.5 4400366.1 2440610.7 2076078.6 1599220.5 2009636.5 3659233.8 2921643 7634233.9 4069957.2 6045119.7 0 1541186.9 7619300.8 5647999.9 4404212 4064086 1424905.1 5052993.5 3903552.6 0 3790386.1 2048803.1 4195660.6 176.0276_23.5 C07952 Chlorpromazine hydrochloride;Chloropromazine monohydrochloride M-2H Unique NA 176.0276 23.5 4 176.0441_61.6 567290.3 0 0 0 816952.5 859749.2 768514.3 765476.1 483365.6 966892.9 836038.5 1401784.1 689786.3 621043.7 861061.9 692419.6 790139 688694.1 464450.9 461275 767431.3 636086.9 450147.7 588557.5 986071.9 0 0 464851.6 837104.1 656412.5 407089.7 296826.7 1343379.7 685778.8 4830849 451547.7 370877.3 471465.3 552197.2 270744.7 0 573215.4 671283.8 728507.3 364418.5 0 467660.8 524231.9 0 0 0 0 0 0 0 0 0 0 0 517711.5 1939581.4 0 578107.8 321860 1534173.9 0 176945.3 0 680903 633562.8 0 412014.9 0 688753.3 0 0 0 0 0 320867.9 0 339925.7 0 687623.8 0 0 0 0 0 0 0 0 0 0 657518.6 0 1090412.9 0 0 0 0 0 0 362059.3 0 0 0 0 765447.1 0 488813.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361801.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2235705.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407903.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.0441_61.6 C11035 Flumioxazin;S-53482 M-2H Unique InChIKey=FOUWCSDKDDHKQP-UHFFFAOYSA-N 176.0441 61.6 4 176.0717_39.5 830302.2 0 0 0 597700.6 366127 1062240.9 827458 302296.2 0 432157.5 0 804015.6 580694.5 792394.8 658486.2 0 847302.7 0 1398936.9 0 1641756.8 745609 1340960 222581.3 0 0 0 0 428259.2 0 576056.8 957938.4 0 1390922.7 846531.4 1553206.2 320044 0 1174724.6 351980.6 0 693559.8 1332872.1 0 678594.6 1349477.5 0 0 0 0 0 0 0 852617.7 727572.9 0 0 540794.3 668312.8 1521184.9 0 673841.8 1813199.5 1711887.1 0 406960.4 0 535543.5 901335 0 0 2001398.8 0 0 0 954927 0 559635.1 402778.3 0 620618.6 0 0 871191.1 412917.1 346469.6 1221484.1 600726.5 687341.6 773428.7 0 432794.6 0 0 541850.3 881212.7 0 0 0 0 0 0 1066989.4 0 0 0 0 1408936.6 0 0 622036.8 0 378112.2 763943.3 786001.8 1498022.5 463701.5 474090.3 0 937499.8 567000.2 521077.2 0 1547129.9 498819 776847.7 407020.3 580050 0 1431142.6 0 608906.6 921352.5 1437002.3 0 0 0 0 1446374.2 1297628.7 1087187.9 693846.6 249590.9 290669.7 414953.6 0 0 0 0 0 616591.1 653254.2 921658.8 538834.5 0 0 0 0 0 1284167.9 614096.1 662395 421607.9 1545181.3 2243064.4 616670.3 954090.7 1161802.4 0 302895.3 775226 1311943.9 0 0 561805.4 718720.2 0 878431.6 232580.1 1268161.5 1194728.7 1110651.4 910671.6 692434.4 0 0 777265.5 979368.3 0 0 0 384996.7 741431.9 0 95174.6 0 0 0 2198701.1 0 0 695928.7 809266.7 634145.1 583317.5 0 0 1563574.6 414336.8 998353.1 1107096.7 1355591.5 368618.7 682903.2 720149.4 0 0 606690.2 667753.9 0 0 0 0 0 655387.3 0 716456.7 0 0 0 0 655688 0 0 745442.7 1125821.6 632951.6 2058152.7 0 478342.9 652933.7 598150.4 0 0 0 592446.2 176.0717_39.5 C17874 Uncaric acid A M-2H Unique NA 176.0717 39.5 4 176.0758_53.9 0 1099110.4 737983.7 828832.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613747 1508314.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650494.1 510048.3 870277.6 1197206.7 1360556.1 605380.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624572.6 361557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135004.5 681207.6 901731.1 1283371.1 954521.8 612771.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825715.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524797.5 426975.6 1095580.8 961344.3 843436.8 591528.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107428.4 708138.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439546.1 480498.5 1320230.2 1361411.2 716363 785145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678458.1 907345.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651672.4 540392.7 1019881.9 0 176.0758_53.9 C17217 Dihomomethionine M-H Unique NA 176.0758 53.9 3 176.0928_98.7 240515.1 376361.7 214695.6 225279.7 217307.9 340849.1 324409.9 356228.1 528912.6 204015.2 215138.1 43172.2 334596.7 433624.5 274957 237102.7 323807.3 82474.9 278547.6 359304.9 449981 597450.7 316432.6 179726.8 337880.5 0 321524.6 169456.2 135756.3 450468.6 183987.4 215252.8 440402.6 83135.4 446961.8 500999.1 179259.2 315512.3 525486.9 453998.8 150084.9 253131.4 253762 417805.4 187725.6 264030.2 227892.7 249317.4 243734.5 119164 174647.2 266830.6 298487 179612.3 215062.3 301085.3 271821.3 186140.1 348630.7 306694.2 451027.9 539382.8 129113.5 290269.6 357288.1 355790.2 177127 332806.8 255390.3 367444.2 776473.5 260483.3 104103.5 345480.3 114427.3 117612.2 154004.8 168649 378849.1 153222.8 268393 356526.1 273674.4 369784.9 286354.9 221931 355781.9 170989.7 204160.9 224100 180180.6 321455.2 206419.6 0 237081.3 425835.8 378872.7 667006.4 0 219962.1 135904.4 0 412235 249981.4 348551.7 174497.1 342404 275492.1 322067.3 316844.5 232404.1 332019.8 320152.8 385378 173330.1 383353.1 331192.1 453526.5 429002.6 163334.2 248983.5 172724 116964 0 522066.6 242826.6 341112 345941.8 249592.6 303075.7 229130.5 264023.4 262184.3 252417 234094.8 89356.8 352091 185910 0 101158.5 357598.1 299136.2 458312.9 282786.1 286101.1 663595.1 589050.2 166624.4 49629 135265.3 205526.5 376571.7 411353.2 224681.9 117806.9 252163.1 281216.1 160268.4 204808.8 369751.7 327014.9 319727.5 198109.4 239299.2 487147.7 175037.6 229195.4 377439.5 101282.7 0 190184.2 362375.3 261352.8 298874.5 367011.7 361468.2 321503.7 234084.9 132716 320903.8 192640.6 177150 411096.6 255041 303303.3 291348.1 281690.6 343344 162232.6 96201.7 403920.5 289779.5 477899.4 583773.5 480123.6 345479.9 744748.1 175609.2 145062.1 317769.9 339263.3 187252.7 443255.5 268071.4 121575 252203.4 475730.3 156849.8 332032 207829.7 280397.7 364403.8 437552.9 141521 192091.9 233444.7 367464.1 302619.9 329652.7 329408.3 524534.5 129813.7 217392.7 151316.3 231288.5 157809.9 228071 166522.6 231160.2 348908.6 459177.6 448329.2 437131.6 175333.4 232168.2 215558.4 248160.3 343882.4 0 156307.6 323660.1 203803.2 244393.3 821345.2 0 359254.5 248476.6 176.0928_98.7 C16994 Anthopleurine M-H Unique NA 176.0928 98.7 3 176.8261_21.6 1747656.4 643735.3 439060.3 574298.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578809.5 629146.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351774 309174.1 1068894.6 119737.9 0 0 1286101.3 0 0 0 0 0 0 0 0 1312985 0 0 0 0 1804398 1502171.4 0 0 0 0 1814734.8 0 809475.7 0 0 1122309.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209059.7 224167.7 170367.4 1512227.5 492777.3 460333.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1754896.1 0 0 0 0 0 0 568198.1 0 0 0 0 0 0 0 0 0 0 0 0 0 44709.2 0 0 0 0 0 0 0 0 865386 610315.3 0 788983.1 1080700 1514466.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210808.8 1438680.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569200.1 261862.1 368430.7 458189.5 488953.7 475659.8 2220957.3 0 0 0 1340102.1 0 0 0 0 0 0 0 0 0 0 0 266914 0 0 0 467058.4 439863.9 0 2189771.4 0 0 0 0 0 0 0 0 395184.6 0 0 0 0 0 0 0 0 378137.8 333271.6 438819.9 970350 176.8261_21.6 - - - - - 176.8261 21.6 4 176.8367_18.4 0 66203.6 98398.1 107256.9 0 0 0 0 0 0 0 0 0 40198.7 0 101801 0 0 0 35379.8 153649.2 0 128929.6 588586.6 92486.1 100836.2 87313.6 42719.2 0 0 35710.5 0 0 312713.1 32462.4 0 0 30565.2 287044.9 841023.5 1059952.4 0 0 0 599482.1 64072.3 16298.5 0 81301.6 356138.4 1100279.6 0 0 0 0 75847.7 0 212713.2 53224.3 992196.5 53469.7 0 366617 32813.8 0 104037.9 0 65800.6 0 0 633828.1 0 137795.8 0 0 0 41110.8 997873.2 0 0 429479.4 0 0 159487.5 61431.4 0 0 0 0 105189 0 0 0 0 0 0 66855.3 49091.4 33470.3 0 0 335279.1 13548.1 259560.5 0 0 0 0 0 893140.8 733216.7 0 0 313818.4 0 0 0 0 9667.7 0 0 0 877766.3 5965.8 392500.3 25848.5 0 28317.6 33040.5 0 0 0 18138.6 0 0 267.6 7218.1 0 739404.4 0 0 142286 380971.7 419260.5 237394.4 573608.8 0 0 0 39681.1 65849 110956.7 52786.7 49997.4 493244.4 708619 44687.8 21049.4 32339.7 1497613.3 29772.9 11261.5 385287.7 28749.6 36978.1 73904.9 236738.6 24975.6 376266.5 48295.8 666669.2 51451.6 74257.4 59783.9 506513.4 618175.9 0 0 0 47868.9 0 234626.9 58619.4 94759.1 554951.1 187972.4 0 465568.3 0 45260.8 0 564137.1 406011.8 0 325300.5 177474.1 0 76604.9 0 13811.2 0 47287.7 36701.3 83113.8 70493.1 0 23319.7 0 0 492753.4 0 44163.9 342653 0 42317 380708.4 301169 0 0 0 0 0 0 17887.4 140295.5 304721.5 0 411494 268451.4 27661.7 788442.7 49581.9 472428.2 128166.8 0 30785.3 530165.4 132610 302019.8 0 51622.3 335701.8 214665.9 1678640.1 252943.6 33843.9 53567.4 176.8367_18.4 - - - - - 176.8367 18.4 4 176.8894_23.6 5612455.1 5017487.4 3607221.5 3540849.7 5444691.6 5327396 0 4551673.2 8459161 5612218.2 4736370.3 1561378.2 0 4629516.3 6490636.3 5807552.9 4316562.8 1764548.9 6708812.5 2811161.7 7058845.4 0 6305937.4 3547536.2 6230626.4 3307114.7 3415233.3 4459643.7 5798229.1 4317715.6 4635491.2 4478796.2 6069899.1 6099488.3 5451107.7 4598772.2 5411336.7 3905381.8 2353446.7 2518313.5 0 5336223.5 4631120 3599423.1 4649450.4 3991722.6 1015749.8 5228774.2 3246682.3 3649688.8 4702418.6 5060125.8 3548652.9 3397988.7 3279242.2 4692616.5 4021118.6 3912483.2 5347939.5 6071258.9 4552055.5 6287420.3 6098737.6 4669818.5 0 3483109.3 7785234.6 6353976.3 2491563.9 4434535.1 4897681.8 3814660.1 7250606.2 4885870.8 3528291.6 3718029.1 4701055.8 3253235.1 5600748.5 3026224.5 2079319.7 4513987.2 4185188.7 4117861 8006638 3731957.4 4655291.5 407545.5 5837127.8 4908481.6 0 8441139.1 4740564.3 0 3697078.9 4636543.1 4227349.1 3609583.6 3336869 6127583.5 5285199.8 3900813.3 4040335.9 4321079.3 6309562.6 5059265.1 3479976.7 3754660.1 4012746.2 1099556.4 7021567.6 4239383.6 3748201.1 2311275.3 6019838.8 2167171.4 4856236.9 5692870.5 2232655.1 8231880.3 6654333.1 3241343.5 5647896.9 3983032.5 7721063.3 5017355.4 3837922.7 2137248 2827691.4 0 5478063.4 3882915 3984594.8 3452136.8 4462074.8 7304704.6 6159693.8 0 3882072.8 5580776.3 5451268.5 3733144.9 4511531.8 4196130.4 3331819.3 4192214.9 4722393.7 5169946.4 6356744.1 4581205.4 4184147 3445744.9 4592110.4 4555206 8054931.6 3696824.4 2841506.9 3399731.3 6611744.5 3832262.9 6753058.8 4587053.4 4038208.3 3662821.4 2563761 0 2733167 4363627.5 5083113.9 5029840.7 3155350.8 3952235.7 4274481.9 4109682.5 3271057.3 4729382.8 3284929.9 3923846.1 2800933.3 2123083.8 5240518.6 4604355.5 4462702.2 5746447.9 5624665.2 5853098.4 0 4141970.6 5859724.4 2334897.6 9643137.2 2396159 7137929.4 5329274.7 6801033.7 4526607.6 5773915.9 5328612.9 5064341.1 5792954.9 4841762.3 4390530.4 6222977.5 6006616.2 3550069.1 3252131.8 5162193 6082831.3 0 3685293 2807391.2 4268468.7 5420468.4 8045182.1 2785662.8 4046403.9 7606274.5 5676433.9 5459883 3673598.2 0 3285192.3 4430423.6 4593435.4 5790452.9 4611423.1 3763350.5 3919651 2429506.1 4602177 6045512.5 2938389.1 2768043.5 5942852.4 0 2520875.1 4086163.6 6671383.1 5970569.9 3362720.5 3081332.2 4351941.7 6656015.4 4141072.9 4598252.5 5840208 624887.1 176.8894_23.6 - - - - - 176.8894 23.6 4 176.9007_34.4 13555158.7 1827994.2 0 323270.1 14648958.1 14084057.1 14609026.9 11756387.1 14981078.5 12948914.8 14478345.3 11327016.2 12546612.7 12990418.7 14567729 11269350.9 13873147.8 15144088.6 15285420.8 18885902 13525876.2 14561448.5 11802112.5 13302870.2 17215929.2 0 0 11850561.1 22754693.9 15639940.6 14821545.3 13801459 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2935026.4 5055243.4 4906247.6 4970551.5 3167812.1 5676085.8 6284196.7 5648465.8 5264759.8 4987815.5 4915197.2 5728780.3 5893212.6 5587334.5 7959526.6 5804157.5 5657651.1 6012395.2 3861607.2 4025974.5 6029356.4 6603573.9 3838829.4 6997038 3438414.9 354907.9 5645589 5452133.1 7892853.9 5046974.8 5642064.3 5654643.6 6170608.3 5983352.4 2524751.4 6353276.4 7903679.1 2234465 4544824.9 2225656.9 6271409.2 6237699.1 6415404.9 6745044.7 6165667.9 4722175.4 5357358.4 2610017.5 4863074.2 5308778.4 3382391.7 2836050.7 5889952 4977372 6168411 5984446.6 5910494.6 4750208.4 9386282.2 5628386.1 4027813.7 2347876.3 4432665.9 4095854.2 6433657.1 6080323.6 4575461 5902901.8 5672439.4 6087938.4 4649452.1 6243415.6 1541805.3 5967719.3 6391786.9 4586178.2 4062325.9 6248548.7 4602191.3 4419757.2 6505261.4 2036142.3 5954688.9 5751802.9 5621846 4084472.4 6751848.6 6586251.8 6684976.1 6446691.3 6491750.9 6140510.8 6139664.3 6511469 4002275.8 804177.2 2927792.1 4653093.9 4459569.3 3453759.1 1627516.6 3884092.3 4399429.7 5657011.2 5773724.9 4409877.4 6033972.9 3883965.5 6208996 5716405.3 5818345.3 6001917.4 5769098.9 5917040.9 4191067.1 4376384.7 6686411 6124454.1 6232395.4 5573788.8 6155431.8 6567784.3 3563561.1 1333803.5 4662645.9 6057623.5 6177504 6585588.6 6441321.6 5895487.5 6074092.8 6444172.1 6122642.6 6492737.3 5975391 6422653.6 5794420.5 5870025.1 6297960.9 6610089.8 6559124.6 457381.2 6804232.4 6595653 6375444.7 15384.9 4647582.9 3956518.6 3779847.2 3219116.7 1705145.7 5653014.2 5755175.2 5548593.5 5383141.3 5138301.6 7508852.7 3579758.7 9285751.2 4666996.2 9599402.4 6026457.5 5855118.7 4901932.8 6710594.3 4698549 6489977.6 4832177.5 4823235.4 7176159.1 6516806.3 4588061.4 3595202.3 5056693.8 5659825 5480395.6 4223724.6 5702549.1 4367454.5 5710179.6 3886995.1 4091295.5 5508605.8 8258909.5 6145815.9 5733497.1 4151424.5 4189656.5 6228692.1 6328956.2 6526673.3 6628184.6 1220887.5 2790076.1 3993256.8 6628733.4 176.9837_111.8 - - - - - 176.9837 111.8 4 177.0041_36.2 2574235.4 5437960.2 7836203.9 5123444.6 6221138.2 921971.2 2028413.2 2171660.2 1618479.5 1446837.6 0 3050056.1 3829448.1 1746993.7 6995550.6 1840738.1 2611353.5 3054008.2 1537663.1 6736544.2 7887857.2 7842222.1 5798332.9 0 10116838.8 6768015.7 6368725.4 0 9625602.3 1118296.5 5280036 6651725.3 974545.7 8099205.2 5919442.6 0 1139057.4 11266099 4133245.5 2213421.5 3932285.2 6700288 6444636 6114967.3 3089524 5057155.9 6870155.9 3899179.9 3415714.2 3774026.5 6518223.7 3147013.8 189188.2 0 6802279.2 5697345.4 1867447.2 2331896 10444669.8 4223872.5 6768102.6 0 5605582.6 5948872.5 7491056.3 3821690.9 8561453 3928333.5 11855666.4 8130705.6 36383.4 3954741.7 7665338.4 11933282.1 1538990.6 0 8632175.9 9941605.9 5130700.3 7419961.2 0 7658100.2 2856777.3 4890080.7 3474617.4 7395969.1 4165729.2 1263103.8 4003002.2 2416446.5 6557671.5 0 3280126.3 9251073.8 4685885.7 3102918.9 4096822.9 3117943 2814245.3 5623277.8 2281982.8 6060576.2 5958572.6 7908645.5 8197500.2 7371909.4 4587476.4 11714544.4 6553078.2 4835917.7 6734803.4 4234798.5 6214890.5 2822867.8 97981.1 8012485.8 468178.8 0 5677023.7 7574239.4 753214.7 0 2859729.9 1966072.3 4962070.7 9110973.3 1554869.9 2142087.2 0 1879452.2 7175664.3 0 2025120.7 2785235.2 7735799.4 0 1277055 4163126.3 4272415.7 3441784.9 1416638.8 6591912.3 0 920469.5 1901476.5 7689341.4 5512917.1 9818948.7 4485696.2 3657842.7 3087157.7 1382382.4 6545296.9 0 5978668.5 7879962.6 2952271.2 487134.1 664017.8 7936164.3 6227792.7 4661504 0 4188171.5 0 3477178.5 5227722.4 9519147.2 0 3685103.5 4905314.3 3225349.4 4326739.7 5477061.8 5407862.9 0 0 14766265.9 6426212.7 6207205.6 0 1760006.2 8244654 1400045.9 1918288.7 3359189.3 4807632.9 2803526.9 5768865 10690678.7 2124285.7 3501849.2 2876881.8 3644282 6190364.9 4064179.9 3229689.8 2609426.7 9277848.7 1639102.6 1804549.2 3436090.1 3890894.1 5215155.9 6446723.4 3278263.9 9149004.2 3929529.3 7986900.4 0 10075371.1 9543696.5 10390295.1 13505151.7 8450428.5 7004010.1 6709716.6 8361631.6 6075482.1 5474014.9 1981555.3 8225456.3 2230539.3 3245976.3 4361723.2 4690248.8 0 6964545.8 3850658 4358730.3 7407447.9 2655952.8 4049020.1 2015300.5 0 2905993.6 2223365.4 2213728.2 180610.5 1488293.3 6645871.9 7180527.8 907663.6 2190692.1 1923114.2 5593367.7 456055.2 177.0041_36.2 C03178;C03314 Tetrahydroxypteridine;Xanthine-8-carboxylate M-H2O-H;M-H2O-H Multiple NA;NA 177.0041 36.2 4;4 177.0227_35 4000346.9 5810472.1 4556311.5 6426886.8 1072041.1 847720.7 804305.2 1120191.7 1375189.6 1331464.9 1388960.2 1051071.5 1166938.3 1401135.4 1577036.7 908638 1274966.6 1253030.5 1734419.4 1396538.3 1192170.7 1247293.8 1278307.9 1124582.7 1853155.5 6294245.1 8263050.6 1721218.5 1676776.2 1012215.7 1665600.6 1203674 1670604.5 806012.9 1820801.6 1506343.9 1167262.8 1460609.5 1225237.5 1272715.6 989430.1 1158084.4 1500248.7 1027267 1428288.8 1311145 1204605.9 743006.7 5459501.6 4950792.7 2770454.5 1990802.8 1875136.3 2640057 2093227.5 1606663.9 1301922 1490338.7 3282798.6 1456188.6 1884658.9 2604026.4 1262391.4 1061479.6 1578973.3 1386986 1339382.2 1189702.3 1369539.2 1096007.5 2022610.3 1508192.1 1469982.5 1142939.4 5147623.5 12010136.7 1444038.2 1655503.6 1347172 2371406.2 1005638.7 1077861.2 1395445.4 1390238.1 1586222.7 1085767.9 1165136.8 1494992.2 1425678.7 2313053.1 1357846.3 1688906.9 1575992.1 1419143.8 1095744.6 1478238.4 1251528.8 3040658.9 6613498.6 2364337.7 5685435.8 2610101.5 6477682.6 1221672.7 2171115.6 2548941.8 1006725.7 1383627 2767167.9 1506383.4 1325211.8 3265501.9 1540689 847972.7 816879.3 1101142.2 1234253.1 1374399.3 1148026 1112381.3 1213018.1 1434805.9 998016.9 9452867.1 1332271.4 1850742 2340057.4 1105347.9 949790.3 1332073.8 1118228.1 1700167.9 1723191.1 1708342.7 1265315.7 1402055.4 822123.3 0 1219075 1023584.7 1289686.7 1180867 1101949.8 1315096.7 1414404.9 3101158.9 7454526.4 2524919.1 1658029.5 2993721.4 3862692.8 1193979 3394360.9 2206144.2 2831226.3 2217976.6 1562665.4 1326966.7 1374084.9 975505.8 1697876 875812.8 956503.2 1078021.3 2069202.4 1887088.2 947868.6 928392 963318.9 1614888.1 707260.4 886753.3 1093694.7 9515316.6 7561118.8 2693431.7 1358150.1 864686.6 1363937 1574153.4 1347895 1573877.9 1601468.6 5374282 1306117.5 984542 2020066.5 3762312.4 1335126.4 1034688.3 1107487.6 618098 1783866.8 1743405.2 966330 1512863.5 2586427.2 2603528.8 1984723 2405592.3 805235.6 10235270.3 1231892.7 1861178.7 3633837.1 2099695.3 2073757.5 1428211.3 412777.9 890171.7 2256323.2 1517609.7 1945296.6 2509519.7 1627870.9 1725738.7 798605.6 1367874.4 1293904.7 2352774.6 1291244.6 1670935.3 2986071.9 5250735.1 1257858.2 631516.8 914999.6 1530670 779318.4 1977239.3 1507299.8 1180084.7 2876856.8 982217 0 1600743.3 909599.6 2308986.2 1398575.2 1343247.2 1364797.7 935106.1 486502.1 2539956 7210101.4 2375810.6 2470228.9 177.0227_35 C15415 1-Phenyl-5-mercaptotetrazole;1-Phenyltetrazole-5-thiol M-H Unique NA 177.0227 35 3 177.0405_290.9 2689420.7 1465387.9 1196485.3 1188949.6 1228031.1 1400130.3 1802912.8 1436932.6 1977078.7 2610439.3 2021883.7 1523206.1 1714737.8 1224474.2 1741148.4 1876750.8 2586675.3 2505264.9 1913363.7 2909005.9 3093864.1 1660017.1 1708538.3 2702839.2 4130447.2 2851389.1 2533878.6 2147867.6 3141791.1 2483600.2 3523539.7 2307329.3 3123783.6 4042751.2 2490464 1797613.2 3344074.7 4611377.7 2356646.8 5101058.1 2517195.3 3414745.2 2167649.4 1442170 4684618.6 1953054.6 2909806 3115054.3 4255005.1 4072345.4 4955046.4 3091865 1607762.6 2793564.3 1601916.1 1889113.7 1326742.5 3237132.6 1702337.2 1999837.5 1800636 2471920.3 195139.4 742050.6 2273815.5 3174327.7 2581038.5 2273168.3 1640521.9 2593443.4 5050546.1 2378844.6 1399909.9 3534501.5 2089310.7 3699564.8 2354452.8 2405888.8 4691774.4 4868363.7 964827.7 4837171.5 1552139.5 2820045.4 2347170.6 2795334 3065160.6 2415345.3 2699725.8 3319801.9 1806046.7 3106479.7 1902664.7 2884859.1 2586137.5 4278858.9 3695592.7 3077110.4 3449869.4 3137341.9 2725894.5 4250219.5 3217554.4 2156326.1 2229507.5 4729792.5 1484749 4614662.6 2323732.5 2444568.2 2161259.1 1007459.2 4151654.6 1789455.7 2643657.3 1889584 2410934.4 1600721.5 3181872.4 3662436.8 2096653.4 2420884.4 4547910.2 1720250 1730975.5 2771696.1 4976062 2309069.7 2753664.8 1483087.1 2146759.3 1886005.8 2866229.8 2718451.1 1622349.2 2032375.1 2497072.8 6624394 1495108.6 2172518 1970505.3 2148980.6 2059612.4 2181759.8 1894080.7 1387295.4 3274998.2 3324367 3503704.6 1823230.2 4965358.9 3560739.5 2412567.8 1814091.5 2123299.7 1387083.9 2193268.3 3076569.8 2635175.1 2006289.8 2184785.9 2360410 3271891.9 4144868.6 2857719.5 2722135.2 1402959 1758153.2 1530013 2389934 2134704.7 2437219.5 1707043.7 1942866.5 4825496.9 1721274 2480835.4 1500445.8 3780529.9 1573474.4 2014784.9 2016478.6 1766936.5 2009940.3 3456906.6 1807863.9 2009972.4 3829702.8 2274693.4 4181094.4 2177976.7 2093599.9 2705441.2 5052303.4 2434116.6 2187305.7 3397918.9 7067497.3 2485087.6 1910678.1 4024013.9 2769067.3 3218718.3 3574264.1 1891107.4 749463.4 1680546 3074538.5 1886734.2 2734974.8 1880211.2 1018500.8 3130172.4 1945370.9 4416154.7 1684841.3 1418130.6 4736095.8 3068911.5 2957778.7 3749626 2831340.9 2923623.3 2097985.7 3888362.7 1997318.6 1830632.3 1673269.7 3955844.1 4871683.7 4755954.8 2895907.4 1855607.1 2257137 1462677.8 4039224.6 1237728.3 3144741 1797579.7 1693006 1285563.1 4424257 1306145.7 2586069.4 3843355.7 1414060.4 4109833.6 177.0405_290.9 C00198;C00204;C00273;C00691;C01040;C01115;C01216;C02669;C02692;C02779;C03107;C03269;C03383;C03926;C05394;C05410;C06892;C16737;C17577;C19679;C20251;C20680 D-Glucono-15-lactone;Gluconic lactone;Gluconic acid lactone;15-Gluconolactone;delta-Gluconolactone;D-Gluconolactone;Gluconolactone;2-Dehydro-3-deoxy-D-gluconate;2-Keto-3-deoxy-D-gluconate;5-Dehydro-D-fructose;24635-Pentahydroxycyclohexanone;scyllo-Inosose;2-Inosose;L-Gulono-14-lactone;L-Gulono-gamma-lactone;gamma-Gulonolactone;L-Gulonic acid gamma-lactone;L-Gulonolactone;L-Galactono-14-lactone;2-Dehydro-3-deoxy-D-galactonate;D-Galactono-15-lactone;Hexose-15-lactone;2-Dehydro-D-glucose;D-Glucono-14-lactone;D-galacto-Hexodialdose;D-Galactono-14-lactone;gamma-D-Galactonolactone;3-Dehydro-2-deoxy-D-gluconate;3-Keto-beta-D-galactose;Gulono-14-lactone;Gulonolactone;2-Deoxy-5-keto-D-gluconic acid;DKH;5-Dehydro-2-deoxy-D-gluconate;2-Deoxy-D-threo-hex-5-ulosonic acid;5-Deoxy-D-glucuronate;5-Deoxy-D-glucuronic acid;5-Deoxy-D-xylo-hexuronic acid;myo-Inosose-5;L-Sorbosone;1-Dehydro-L-sorbose;1-Keto-D-chiro-inositol;2D-23546-Pentahydroxycyclohexanone;2-Dehydro-3-deoxy-L-galactonate;2-Keto-3-deoxy-L-galactonate;L-threo-3-Deoxy-hexulosonate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N;NA;NA;NA;InChIKey=SXZYCXMUPBBULW-SKNVOMKLSA-N;NA;InChIKey=WPAMZTWLKIDIOP-NQXXGFSBSA-N;NA;NA;NA;InChIKey=QFXOXDSHNXAFEY-SREVYHEPNA-N;NA;InChIKey=WTXGYGWMPUGBAL-MGCNEYSASA-N;NA;InChIKey=APIQNBNBIICCON-FKMSRSAHSA-N;NA;NA;NA;NA;NA;NA;NA 177.0405 290.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 177.0557_39.8 583340.7 854870.2 1178841.1 1631904.9 174440.1 824355 2497496.9 715638.2 480967.1 682089.2 560885.7 466331.4 201846.1 593384.7 436125.3 714848.4 1631817.6 826198.9 565691.1 653337.7 3432149.7 764479.6 2302791.5 1013433.4 1380065.6 2267199.9 977465.7 1533642.6 814271.7 854729.7 1786328.6 283498.9 423834.6 3116697.6 533936.8 805857.6 686785.1 1482879.6 366070.6 130981.2 439892 672628.9 594069.1 493076.2 711812.7 1022059.8 785862.3 1127690.5 1189064.8 943386.4 3070533.5 5727086.4 2562511 1319082.7 794616.1 622002.1 815395.1 819050.9 842789 781429.4 702130.6 600814.4 659368.7 711908.3 702686.8 1385042.7 660776 950724.7 697535.5 803284 1220966.8 671623.7 1365998.1 998276.6 1372783.3 1379008.6 578049 1416401.9 932862.7 892091.9 848721.5 704832.2 773833.2 671978.4 752981 744212.4 678164.3 1041125.8 571141.7 493747.4 771176.3 755541.7 594194.7 850719.3 717441.4 936525 625899.2 2418360.7 1253567.4 989763.9 2870985.8 1424792.4 1404668.3 622595.3 618869.4 527543.9 405158.9 2237727.5 474464.1 998658.6 2638579.8 407216.9 3054146.7 412938.1 814837.6 1139294.8 494746.2 770072.9 2486665.3 2630988.1 448694.6 842722.3 943788.9 1038408 735439.9 300923.2 205578.4 511164.3 582724.6 753112.6 358853.8 1240918.7 622118.7 767834.3 863013.8 1325156.2 236088.1 325851.3 2532646.9 586166.9 1161775.2 1384184 352643.2 673641.6 1547500.9 323321.4 1425513.7 1381746.5 1162433.8 903207.9 1521816.6 1088118.9 0 198221.9 132461.5 188106.7 2424729.7 1187065.8 748910.9 838038.3 559864.5 1256209.3 178036.3 2976566.1 875767.8 680122.3 272479.6 1328882.1 315181.3 2299765.7 2389363 1720998.1 1086639.7 1009357.1 1061039.4 1097926.5 347631.2 849129.5 2303620.6 533975.4 409161 428766.9 507849 263888 758026.1 2175281.4 742608.2 2148390.4 2143232.9 483298.8 1158716.9 1509336.4 0 1043345 536611.7 493052.9 1944610.7 1188691.5 1165307.2 1120128.3 1172538.7 988553.4 2224820.6 733894.8 478151.1 2505345.9 777622.3 353225.7 760458.2 1069225.8 729370.4 903685.4 343979.4 2615608.9 947770.1 430527.9 164068 0 698891.6 629430.5 1610945.8 1015852.9 1068500.4 1245197.6 539838.2 1475287.6 1318229.2 903310.8 422026.1 1220607.2 0 991771.9 768570.8 290041.4 83807.4 600994.2 661655.5 2091032.9 1323767.1 468972.8 537468.6 3643171.2 1522244.9 2806394.9 939491.5 1351107.7 716318.5 177.0557_39.8 C01624;C02666;C10667;C14784;C20327;C20646 Vermelone;34-Dihydro-38-dihydroxy-1(2H)-naphthalenone;Coniferyl aldehyde;Coniferaldehyde;4-Hydroxy-3-methoxycinnamaldehyde;Ferulaldehyde;3-Acetyl-6-methoxybenzaldehyde;12-Dihydroxy-34-epoxy-1234-tetrahydronaphthalene;2-Oxo-4-phenylbutyric acid;2-Oxo-4-phenylbutanoic acid;2-Oxo-4-phenylbutanoate;(3S)-2-Oxo-3-phenylbutanoate;(3S)-beta-Methylphenylpyruvate M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 177.0557 39.8 3;3;3;3;3;3 177.0922_160.4 383678.8 425125.1 490268.9 388928.3 212560.6 120814.6 194304.8 240119.1 346642.6 449525.3 651030.6 326421.6 344375.4 207112.3 548480.8 284263.4 341299.7 383208.1 390193.5 487342.9 285628.3 328228.1 550866.4 436838.3 501452.6 267360 282143.2 444286.7 464326.8 413675.6 642659.8 401411.1 214086.5 398761.8 55273.6 551088.3 554263.6 470005.2 253570.1 457142.5 416073.4 410145.2 460069 649346.8 369556.5 630818.7 535219.1 517143.5 434442.3 317915 406313.4 317843.3 440572.2 330360.7 333963.6 260761.2 490033.4 480077.3 351121.9 305723 392622.4 276247 280128.7 253739.2 272685.4 420784.3 604671.5 355317.4 208220.4 198205.5 595266.6 593897.9 633826.5 231788 231140.9 646686 550066.2 256042.8 301636.3 495401.1 549557.8 344348.7 550083.3 306074.9 239363 318060.1 418438.6 289670.9 206266.2 453299 409196.6 315704.8 486154.8 625893.4 760851.9 485594.7 457246.4 435639.1 315897.5 559331.8 345893.9 362878.5 498194.2 802533.4 446166.4 628277.7 584515.4 408118.8 657754 377036.7 289034.1 462377 332884 443176 400276.1 378634.3 289590.3 403718.2 553030 556888.2 487480.8 325225.9 237388.1 312977.5 197697.1 290010.3 161429.4 346141.5 330792.8 357730.9 440592.8 563858.4 630663.8 399159.9 509906.8 359275.7 501405.1 210200.5 473156.5 296333.2 398107.5 365524.7 349381.7 235125.2 516954.4 265479.1 139334.3 245229.2 352640.8 328363.6 318969 406340 346453.2 331707.3 542627.6 407224.4 372920.2 382432.3 573073.2 325449.9 282964.9 647662.1 274558.7 171289.4 480904.5 278379.7 294946.2 217225.6 425421.8 285877.2 461214.1 599752.1 308984 432141.8 395152.7 448881.1 493126.9 542695.6 360648.3 638647.6 430850.5 182792.7 257924.1 570459.7 633940.9 421207.2 688506.9 473293 191565 560816.8 178934.6 612914.9 558323.2 261834.1 252761.3 335013.8 344304.4 481618.8 305870.8 306819.9 425949.8 133668.3 310609.5 258758.2 155053.2 339935 301154.2 368670.2 374776.4 478433.7 364228.2 513845.1 480600.5 367461.6 347925.2 396160.5 236749 242669.4 230413.7 586338 523147.7 653963.5 465106.7 444786.6 362110.2 718751 481792.7 415137.3 230755.7 250704.1 505382.9 283409.5 433035 373772.1 538213.4 243189.4 367132.9 384531.4 677757 422351.3 442520 711304.5 309048.4 367732.1 684668.9 507337.3 476512.2 177.0922_160.4 C10454;C10478;C14535;C14709;C17663;C17665;C17666;C17782 Methyleugenol;O-Methyleugenol;Eugenol methyl ether;Methylisoeugenol;trans-Methylisoeugenol;Isomethyleugenol;4-t-Butylbenzoic acid;p-tert-Butylbenzoic acid;11-Dimethylethyl benzoate;tert-Butyl benzoate;3-Phenylpropyl acetate;Hydrocinnamyl acetate;2-Phenylpropyl acetate;1-Phenylpropyl acetate;35-Dimethoxyallylbenzene M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N;InChIKey=NNWHUJCUHAELCL-PLNGDYQASA-N;NA;NA;InChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N;NA;NA;NA 177.0922 160.4 3;3;3;3;3;3;3;3 177.165_147.2 675922.8 388364.8 614490.2 669578.1 254490.3 1170472 405252.7 438898 788661.9 2153589.3 1158180 287909.8 490357.9 321329.4 788065.9 474679.7 223023.7 583127.2 1072195.4 1126203.1 1405913.5 1753250.6 380037.2 400138.9 1040149.8 709967.7 739473.8 947628.6 1784862.6 1086578.1 442997.8 552323.8 646155.1 223935.1 816291.8 378975.3 1268256.1 950805.8 492324.6 847831.9 113645.8 436705.3 1798237.5 1029885.3 1388187.4 578757.4 712638.9 601222.7 542351.5 415080.3 534962.4 573758.7 802214.7 800381 1970780.6 668489 493053.6 1048189 375096.8 781656.5 1453229.4 1477067.5 469773.4 1443120.9 1189912.4 1046858.4 465172.5 203327.3 702740.4 1287381.9 1393480.5 1732765.6 1114600.6 1132659.2 697024.4 649788.5 418419.7 402601.6 642036.8 808717.4 421791.6 368478.1 777052 568977.8 246544.2 217391.3 812569.2 318138.3 1012655.8 713610.8 108583.5 432422.1 328835.1 339085.6 703977.8 430436.3 1631975 406000.7 446097.3 519481.8 507419.3 497480 655316.1 529140.4 1102418 331418.1 897112.7 1036173.6 1716716.4 1024712.3 659852.4 713885.9 1354555.2 181685.5 1586208.8 513275.3 2054742.5 278816.5 988088 412641.1 62492.4 1397513.3 822276.8 575979.7 857866.5 1327616.7 490524.8 556179.3 294962.9 580542 494356.8 1329275.5 1122056.2 963797.3 474639.6 398976.9 221828.3 0 262543.4 1016726.7 557807.6 1496595.3 218017 252385.7 573986 856320 751894.2 734778.9 486180.5 465091.1 564435 451167.5 512211.5 300167.9 1102993.3 601676.7 443092.6 577354.5 510283.4 943266.9 460831.5 825234.5 232489.6 723566.3 1151991.1 1955134 674195.9 1170583.3 644633.9 523271.7 409857.9 856414.3 381537.5 475921.8 369684.3 386683.3 459791.6 620679.5 1194943.5 639916.1 1152180.7 682221.1 700791.7 810626.6 686033.9 907712.6 2179558.2 725371.4 585296.9 804170.4 424362.8 645116.3 862274.8 1107430.1 2591029.7 420540.4 849841.4 584067.1 500048.9 561095.1 529593.6 555488.5 1354090.9 1123414.3 503132.5 662437.3 606369.1 474096.9 559881 685713 761563.5 1241648.5 389951 896322 550063.9 476718.6 2745226.9 606453.4 694630.1 1153599.3 991108.7 697664 629469.4 624730.2 1094009.5 1254107.5 405610.4 394529.4 797401 167684.3 1168916.6 486460.7 1229471 763906.7 0 573147 217369.2 680601.5 731462 839990.2 137615 1730281 515155.8 498179.1 560721.6 514303.7 504998.6 177.165_147.2 - - - - - 177.165 147.2 4 177.86_18.4 205800.4 163484.4 219824.2 189197.7 223954 221169.2 180317.5 240955.4 231473.3 656593.3 229725.8 281294.5 211993.6 167990.4 204111.3 181976.6 439167.1 123012.7 138935.4 187318.6 202769.2 166881.5 145233 153646.8 230853.5 113745 94924.7 147069.8 172529.2 146620.3 144695.1 98444 220885.1 156474.9 214119.6 118522.8 145575.4 125802.3 130275.3 129259.6 92352.4 137484.2 78691.6 99554.7 126767.2 81791.5 115153.9 320700.6 89228 93236.5 1234420.6 0 0 0 142533.7 135128.5 138495.6 140817 130904.6 111451.4 125269.6 139412.7 123477.1 118923.8 120471.9 128265.1 116750 134996.4 121412.8 112891.6 129060.6 127051.6 122662.7 109250.2 0 0 116378.2 461470.1 113122.4 125765.2 117524.7 116556.4 116209.9 135472.4 127399.7 115686.1 219307.5 553548.5 110201.7 134571.8 111528.5 112682.4 119302.7 120661 113683.3 127568.7 108380.1 897924.7 2075548.6 0 0 817439.8 1193283.9 252745.6 82435.2 75961.7 82107.2 68735.2 79765.4 409083 90833.9 81826.7 425964 88610.9 87242.8 97625.5 120487.3 95862 182267.1 91678.8 84578.5 102505.8 89033.6 1690934 94667.5 61904.2 425671.1 111926.5 120422.4 79853.7 95145.4 88264.3 97192.1 80600.2 95964.2 121623.7 81689.5 0 90082 78555.6 96100.5 71798 86451.6 75855.3 86906.6 67448.3 697200.9 0 0 40782.2 128354.7 173779.2 141795.4 186894.4 169834.1 149990.4 163030.3 140441.2 123729.2 129015.7 152731.9 157015.3 170435.9 146178.7 151619.9 125307.6 152740.8 119391.7 165063.4 185184 132317.1 132333.9 146532.1 114699.9 195768.7 181913.8 161822.8 165556.9 241930.6 135106.1 138229.4 143753.2 130806.5 139646.8 84506.2 113531.8 161456.3 85595.9 109652.6 127082.5 95576.7 156454.2 197669 767771.7 92791 111298.9 451342 2050289.9 0 0 40798.2 827629.6 150145.8 83869 75501.3 78694.4 78749.3 175246.6 56911.6 69958.6 83697.4 495652.7 98298.9 294929.6 124877.5 85612.4 258722.9 599284 80213 69616.8 76606.7 0 0 0 114717.9 235649 67464.3 211846.4 73012.1 312612.7 60326.2 81136.8 68827.9 68702.4 0 72880.2 70092.1 55416 72825.9 80168.7 79016.5 543651.9 66775.2 1899683.4 498046.6 42690 59457.7 177.86_18.4 - - - - - 177.86 18.4 4 178.0074_31.9 0 0 0 0 0 0 6742599.5 7723857.3 0 0 10418517.1 4478080.5 3183364.1 0 7939498.8 5522854 2975567.9 0 0 0 0 3703581 6388714.2 3859755.7 0 0 0 9647916.1 0 0 0 0 2896331.6 10006449.3 471108.6 5524572.5 0 6696967.4 4196306.1 0 0 0 0 5393404.7 5282904.3 9806985.5 0 0 0 0 0 0 0 0 0 0 1311795.1 0 6956547.8 5422037.9 0 9547999.8 6347384.1 4597794.2 5755503.6 0 0 5683642.3 0 0 0 0 0 0 0 0 8640474.8 7158276.7 0 0 2113603.4 6407321.4 834504 8012840.1 4654406.5 4302805.6 0 5388354 0 7282356.8 8454244.4 0 0 10514704.3 0 7075634.2 0 0 0 0 0 0 0 4861761.4 0 8276694.5 0 0 649148.3 0 7198372.3 6304216.7 0 6836678.8 0 3704230.6 0 6961885.6 6899524.7 0 2875575.6 0 0 0 0 0 0 4861418.6 6495298.5 5967808.3 6143879.7 0 0 0 0 12357937.5 5767657.3 0 5174384.9 9897131.2 7254142 179642.3 4331521.8 3805907 0 6307313.8 0 0 0 0 0 0 5760506.8 3245896.2 12125035.3 4490210.4 0 4804646.1 0 0 0 0 5803064.4 0 0 0 0 0 10947780 5708245.1 8745276.2 2900949 4884471.6 0 0 3709231.2 0 7120416.9 0 0 2372684.1 4326897.9 7534058.3 0 6663302.8 3738001 9642712.8 0 9914350 0 2199274.3 3748194 0 0 0 6613777.2 0 0 0 0 0 0 0 8217058.5 4036206.1 7220044 9618682.5 9260793.5 4829366.3 7782720.1 0 7456428.9 0 7515198.5 0 10630369.9 1142521.5 5409469.8 0 0 0 2420441.9 0 0 0 0 6383174.1 10226606.3 4570486.4 4115630.5 0 0 7654103.1 0 1300036.5 0 7517712.3 4468607 0 1886086.3 4715206.4 0 3765467.3 0 0 0 0 178.0074_31.9 - - - - - 178.0074 31.9 4 178.051_32.8 48642816.9 77022040.5 60340556.6 63229439.9 463094375.4 55411816.3 771210666.6 864460716.8 30682320 29841223.8 1073549830 552964096.2 358167959.9 359590334.4 875019774.4 677962620.9 383151229.3 25832805.2 55847562.1 25728702 70103879.1 515150868.9 754589890.5 512419527.6 57185229.8 61465788.1 65706602.8 1027980118 25297440.7 34248623.5 32557271.8 40620363.8 20794369.2 1132281365 23942061.9 681958769.1 46273424.3 756987095.5 475294024.4 40552649 391472586.8 60368016.5 112028925.8 620692342.1 665959605 994269314 50700525.6 48485644.2 57565497.7 57929255.8 87036503.9 65333023.4 35301434.6 33344523.5 7998397.7 55188503.9 437526836.8 4965988 788672735.7 690024651.7 26952361.7 989108472.5 746669249.1 668839784.3 695370087.7 9273477.7 42351775.5 725211620.8 52184514.6 18624347.4 21531268.8 40057898.1 33492732.3 71199143.1 34370260.7 34753979.5 853810466.7 689775154.4 96947448.8 45659472.6 457863296.8 722666903.4 7875778.5 831159855.7 572224349.7 565167778.9 13320937.7 693762365.5 71602754.8 840577320 920960952.7 8360137.7 53866121.9 957473081 83084047.5 794487044 83331383.8 46798688.6 41807037.4 79962197.4 90348643.3 38338620.4 47802423.7 564426981.8 9074658.8 874047319.2 41822057.7 31736396.8 120796300.2 0 747172042.9 693484791.2 13801376.5 707528091.8 5239021 478129880.2 8225805.6 767585231.4 740993069 22844334.1 360936316.3 14513897.6 28802458 48827300.6 0 0 709856.3 591341675.9 768728421.5 668270263.5 719098950 60911527.6 42949846.3 92930854.2 21753704 1245110531 704672069.7 527865280 623607696.4 927006312 755884744.4 0 460859138.5 425959212.9 8794715.2 656833127.2 74216128.4 82221465.2 111860227.7 107984421.3 86376891.9 48468691.6 623468881.3 389763195.5 866548771.8 484979058.8 29512072.2 563572421.7 38301268.4 32397649 44702619.2 48718227.4 653870463.9 62473233.7 25168732.2 35925509 38506857.6 59648011 1114301258 623034750.6 977969950.5 456187475.9 578675292.7 71446351.6 63609782.3 473137969.3 18914407.9 781165503.7 62230669.1 114501797.7 30796114.7 510349007.1 869911923.4 34484079.7 796756633.2 25486413.3 1067618894 80286887.1 1116060871 19679635.2 312503466.6 475593081.7 19681243.9 49718792.3 45768771.5 748704100.7 108562662.7 77361157.6 105196531.5 96546781.9 60094383.8 61408979.3 4265915.1 857453172.6 439846034.3 737985672.7 989339691 904013546.4 501204184.3 802985538.1 52535363.3 746908093 74857132.4 774857893 62426430.8 987756872.3 31599558.3 595006006.8 25455422.4 12310969.7 22912056.3 76290319.7 49482075.1 53595605.6 111591143.9 18202201 741028264.6 1083495234 547088255.8 429644382.2 10904492 30877219.5 804072898.3 58184069.2 49456523.4 28749114.4 810945442.2 500091599.1 17912566.6 37870356.5 505001815.7 21739298.5 363220980.7 60029911 63880426.1 102890422.4 46902400.7 178.051_32.8 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M-H Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 178.051 32.8 1 178.0945_32.1 0 0 0 0 0 0 6048351.3 7434175.3 0 0 9384749.8 4188751.8 0 0 7279695.5 5433538.3 2717017.6 0 0 0 0 3760172.5 6077871.2 3475875.4 0 0 0 9080879.3 0 0 0 0 0 9762269 0 4922352.3 0 6182551.6 3403140.9 0 0 0 0 4749849.9 5327965.1 8469115.1 0 0 0 0 0 0 0 0 0 0 1898016.3 0 6505855.6 5205116 0 9878335.2 5724093.9 4614831.6 5917371.8 0 0 5879837.9 0 0 0 0 0 0 0 0 7885959.4 5666234.1 0 0 2925688.4 6020633.7 0 7745035.9 3307400.3 4307071.5 0 5701040.9 0 7489931.3 8511229.4 0 0 9226200.5 0 7286856.7 0 0 0 0 0 0 0 4565858.2 0 7987334.5 0 0 0 0 6592747.2 6071818.7 0 4907953.5 0 3556258.4 0 7119972.5 6470261.8 0 2395179.5 0 0 0 0 0 0 4653405.1 6733620.3 5320034.8 6119139.8 0 0 0 0 11313713.9 5962577.9 0 5176085.8 9270483.1 7025900.8 0 3865728.5 2950625.2 0 6052291.8 0 0 0 0 0 0 5217283.4 2997546.4 11179278.5 4376612.3 0 4869276.8 0 0 0 0 5946126.4 0 0 0 0 0 9478592.4 5156685.2 7650316.3 0 4733287.5 0 0 3790420 0 6350186.4 0 0 0 3522070.4 7058095.9 0 6362203.9 0 9266198.8 0 8938405.2 0 0 3568904.3 0 0 0 5858058.6 0 0 0 0 0 0 0 7581054.9 3247276.2 6394472.6 9179603.5 8345297.3 3932691.9 7606376.2 0 6094994.6 0 6797608.7 0 9079295.7 0 4596769.7 0 0 0 0 0 0 0 0 5403998.5 10115873.3 3866879.9 3579706.2 0 0 6918859.6 0 0 0 6513665.5 3247565.7 0 0 3392351.1 0 0 0 0 0 0 178.0945_32.1 - - - - - 178.0945 32.1 4 178.1683_143.3 397409.1 0 0 124699.3 0 267519.5 0 0 5409.3 529075.1 452220.4 0 0 0 237458.9 131486.4 0 194583.7 126020.3 259988.1 320538.7 241823.4 0 0 198130 12872.9 0 201525.7 224852.4 212869.6 222038.7 331099.5 64479.9 0 172575.6 0 183434.9 205940 0 134467.2 0 0 290490.7 285997.8 0 191214.7 108799.1 0 0 0 0 0 0 75782.5 339057.9 169708.4 0 193132.1 0 141886.9 188516.4 226684 117751.1 114262.1 197071.8 134541.4 272765.9 0 0 192439.4 125320.4 227243.3 181418.5 173052.2 48421.5 0 0 143429.8 0 710816.4 0 0 174262.3 0 0 0 197485.2 0 274599.3 0 0 0 0 0 196461.9 390621.6 303899.1 0 0 0 0 75292.1 0 0 4585.9 0 198584.7 231841.9 183190.3 222909 0 0 315189 0 107008.7 524794.3 289477.3 0 19194.5 304142.9 0 165008.7 0 0 96093.2 236143.3 0 0 0 0 0 195658.4 277326 246237.5 0 0 0 0 0 208116.3 0 333646.1 0 0 154072.5 243039.5 0 0 0 0 100469.1 0 0 0 0 0 0 0 0 0 0 183303.2 0 257309.4 212850.8 281826.3 0 269462.2 149000.4 0 0 126190.3 0 213881.1 0 0 0 0 147620.4 0 247191.7 0 648411.4 0 216244.2 69075.6 0 76410.2 0 172254.6 0 0 110422 0 319122.4 0 339754.2 0 0 0 428624.8 0 131463.9 0 0 0 0 0 0 0 0 0 435239.9 0 0 0 207647.1 0 153459.1 198582.1 169203.3 0 0 0 0 0 0 0 569892.3 0 129114.8 0 178117.9 231823 0 0 0 0 0 223444.8 0 133902.2 0 0 0 0 0 178.1683_143.3 - - - - - 178.1683 143.3 4 178.8588_18.4 533409 45155.9 233353.2 198852.2 218445.2 0 231752.2 211643.6 213353.4 0 225638.5 280084.1 236495 203169.8 199720.1 182527.3 171013 149711.8 153084.6 157746.2 231104.4 116844.5 172645 186222.3 182945.8 117734.1 117411.9 141495 139080.5 102527.3 154146.7 1271068.8 193564.6 549519.2 165952.2 163713.4 169377.7 126861.5 139617 149339.8 124448.7 158862.7 106284.3 83759.5 103065.5 135415.6 69793.9 100434.2 124218.5 87289.6 0 0 0 0 145000.2 156795.3 155430.3 151764 130453.9 118904.1 134523.7 134026.3 127473.1 141369 147095 125324.6 133390.1 150193.7 137149.1 243784.1 142427.8 134197 129085.3 125622.2 0 0 129685.2 124230.2 126141.7 129049.4 126542 105845.8 1248430.4 135659.5 118014.4 123765.4 142538 130603.3 179185.2 129513.6 126818.5 109808.1 126032.4 123248.3 122396.8 133268.2 124551.1 307227.5 1632473.8 0 1837926.3 781912 77807.7 153627.2 132406.3 125145.4 137555.6 128301.6 126721.3 130043.3 134046.3 0 116754.8 135787.1 122562.8 130380.9 162590 148057.6 125273.2 131443.3 190990.2 160860.9 133420.2 431901.5 139231.7 124083.9 0 138689.5 153444 124596.5 133786.9 131804.2 148789.4 132911 141326.4 137329.2 143125 0 133915 122636 133108.8 133584.7 113682.6 140100.9 127463 118495 70816.1 0 0 621227.7 88080.5 372169.8 126848.6 179728.8 95438.9 169926.3 174013 138882.8 101927.1 178212.2 106443.4 132868.4 170749.8 140069.3 142922.1 126279.3 155089.4 156317.2 164969.5 168080.3 112100.9 165449.9 169424 99850.9 137077.2 170565.9 165758.7 107485.1 111493.6 126868.5 132184.9 154018.2 110912.3 93181.5 92331.2 117393.3 103699 349421.8 216503.3 120791.7 71753.1 111136.7 64685.3 57961.4 375000 96618.2 1094486 1340576.2 0 203957.4 369487.4 4456.2 54790.6 49893.4 53683.2 53242.7 51906.4 39850 36485.5 41940.9 24876.7 45969.1 723094.9 22730.8 22500.6 33305.7 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397845.2 283347.6 817825.6 1226458.7 458173.3 1307158.8 1514938.5 394835.6 178.9423_149.8 C18399 Ethephon M+Cl Unique NA 178.9423 149.8 4 178.9496_19.9 1077511.4 1996519.4 3387517.1 2267842.5 798962.1 2801426.2 4479783.7 0 536663.4 1086750.5 21364.3 0 240293.1 0 335306.5 0 24285.8 264331.3 442674.3 0 0 1340512.8 0 0 0 1860682.3 2680564.5 332293 1289312.2 0 0 0 12381.2 0 961171.5 339440.3 0 0 1102654.4 0 676894.9 0 0 0 0 0 351866.2 391489.3 1352420.4 0 1877962.6 1539870.8 1642264.5 1890440.6 654403.2 826998.3 122146.1 136616.2 138035.5 115058.3 132694 103051.4 111403.5 120094.7 125751 134491.7 104138.6 1019726.3 132194 128135.2 1910013.5 120147.1 425668 123448.7 1683830.1 1782910.2 575723.2 131755.5 743890.9 135831.9 385932.9 548890.9 674178.2 127608.4 119297.4 129812.7 105035 125393.6 108840.2 486856.8 119937.3 279594.8 125041.9 177153.8 121814.1 407158.4 126360 5690580.4 3767526.4 1446786.7 4993272 2121954.4 2604422.1 1219558.4 86671.8 788501 98774.8 74502.8 87449.4 106824.5 82004.6 89498.9 516576 346275.9 74659.8 524889.9 89991.5 79041.6 87923 98436 131211 116427.5 74188.1 1538132.5 93857.9 657769.7 787372.6 99759.6 57186.6 81978.5 104802.3 94016.8 96199.9 74342.3 78971.5 85062.4 98375.8 1919519.5 115124.1 89826.1 83484.3 81553.8 448859.8 953039.7 623717.4 114848.1 2442127.9 1972355.2 3540396.9 2069069.7 777330.1 694648.1 242220.3 232563.1 1010030.9 247893.1 263201.6 239280.4 241971.2 290763.8 231988.3 259077.6 809561.5 259841.1 263486.2 1029682.3 267170.9 260000.1 269381.4 267625.5 250364.9 289135.4 268365 2102241.8 252626.3 347311.6 283339.9 2324982.8 236929.9 227268.3 261063.2 247026.4 243886.1 258730.7 241882.5 282244.9 1029991.1 256012 262582.4 291652.6 243025.5 252694.4 256653.5 247910 270458.1 250338.5 1643787.3 6423269.6 2627013.8 949117.5 3051390.1 1422090.7 91132.1 94772.2 95371.4 380661.5 104097.1 730648.2 105596.1 84695.9 104468.7 98997 626547.9 1007923.2 100302.6 1054258.8 115889.7 98432.2 86598.5 104384.3 153609.3 263775.7 3903802.3 713745 124848.7 116130.8 76420.4 93017.4 102980.6 103450.7 86663.6 304814.3 2030041.7 90750.2 1207648.6 93256.2 1915038.9 70450.5 98308.1 103249.3 104524.3 774962 1039657.7 1429813.4 718890.5 5172780.5 97033.5 178.9496_19.9 - - - - - 178.9496 19.9 4 178.9575_130.8 759709.3 274824.2 131819.7 123604 0 0 0 123771.2 0 0 624415.8 0 0 111577.2 0 0 0 0 0 0 91593.6 118230.3 0 0 0 222131.2 198393.6 200383.8 0 132388.9 0 0 308372.2 0 0 423255.4 114795.3 0 0 825690.2 0 0 0 0 872518.8 0 0 107098.7 253238.7 192556.2 172365.4 215362.3 346118.8 358787 0 0 0 0 264220.8 0 0 765790.6 0 0 0 0 0 143875.4 0 0 640269.4 0 0 0 311191.5 271927.8 0 0 0 0 57575 0 0 0 0 0 0 0 33441.2 0 0 422444.4 0 47926.1 0 87118.4 0 442495.3 249833.4 85452.9 149653.3 229921 206851.8 0 0 0 0 0 0 0 0 0 0 0 0 0 109260.1 364055.9 0 0 712521.8 160670.5 0 300186.7 0 362854.6 18518.5 173002.4 86603.5 0 0 495598.3 0 0 0 0 1736.9 0 0 157114.1 65160.7 289552.5 995021.5 0 0 0 274582.6 185451.3 285595.2 233606.1 302509.7 241269.6 203208.1 176790.2 0 0 192199 426556.8 95059 0 151014 0 160807.7 0 374122.1 1247204 103288 0 532096.9 0 0 0 0 332669.8 231286.6 388480.6 91305.3 0 0 0 87971.9 45641.2 0 0 0 0 144666.6 0 243664.3 0 0 0 240294.3 0 0 273399.8 259206.1 129607.3 128877.1 516247.2 281593 352634.1 0 54719.9 355202 0 0 0 0 530005.4 160521.7 0 0 483337.2 0 0 0 0 0 0 224912.4 274721.2 244110.3 225059.8 84845.3 256571.4 196924.5 0 0 0 0 0 0 0 151473.1 0 0 0 207169.8 0 164217.9 370312.7 0 520373.2 613244.9 319300.9 257827.2 178.9575_130.8 - - - - - 178.9575 130.8 4 178.963_130 13184076 5866853.7 5901041.8 1242683.4 6950318.1 7037221.5 6949120.6 6924798.1 6996805.3 6965148.9 6488653.7 6704891 6857021.7 6556457.7 7072412.7 7034778.6 6979021.7 6986229.6 6643873.7 7347061.8 6795270 6895622.3 6646874.8 6527917.8 7245564.5 3476491.7 3553650.6 6596560.8 5649626.9 6875758.6 7383263.9 6958726.7 7176738.8 7368005.6 7112434.1 6921637.9 7008239.5 7047607.9 5242696 6567937.3 6607029.2 4330136.9 5038159.2 6985641.5 6709575.8 6958942.6 6847340.9 3801846.6 4826966.1 3831491.8 4936149.7 4897368.7 2500860.9 2392006.4 4987848.1 3866141.6 5553138.9 7067375.4 6789938.6 6781118.3 4718513.8 7007132.1 3695623.2 7029430.2 5128385.4 7153749.9 7409567.3 7604799.2 8032211.7 7616933.8 5488278.2 7967869.8 5955739.9 5710619.7 7939194.9 4454539.7 6900233.1 6809384.2 7369334.2 7580755.1 4944299.6 5743049.4 7589450.1 7424588.9 7767879.5 7301527.5 5063546.1 7916480.6 5456847 7010491.3 5849554.5 8046667 7997352.7 8341997 8630783.5 7655195.8 7791308.4 2971367.9 5085733.6 6783542.1 3695446.7 4186256.7 3452337.8 4187846.9 7087761.1 5258426.2 6303359.6 6353251.3 4242274.5 6494480.1 6730090.1 7572561.9 6929008.8 6760000.8 6442504.3 7736119.9 7585229 7700962.6 7251324.3 7320659.2 7701315.6 6633326.9 6625862.8 3050764.3 7285509 8394760.1 7529211.5 5345247.7 5574352.5 7995854.1 7412646.5 7643880 4719875.4 7110429.6 6094990 6425271.3 7909053.3 8533674.3 5968889 7253395.4 7599030.1 8385662.5 8221186.3 7761513.6 7365206 7222467.8 3982109.7 1580171.8 4752019.4 3146113.1 2161914.1 2214252.1 6295180.3 7046225.5 6123602.8 6583751.8 7558262.5 7020445.1 6999518 6295798.1 6918954.7 7019616.1 7239832.5 5054861.5 7076802.8 6317613.5 7716940.3 8552826.6 7048479.9 8021155.2 7893072.8 7871894.9 8500731.8 4568592.3 2697763 8158425.8 7251893.9 7420100.9 7503852.2 5154018.5 7563105.5 7677033.6 7662720.5 5544077 6901100.3 5338760.9 7082163.9 7410529.3 7264516.1 8094045.4 8106015.4 8482824.3 4861784.2 5896160 7650431.2 7233290.6 3182622.9 5385942.4 5904078 5535361.3 3337088.2 3678714.4 6056046.5 8069492.7 8146250.7 7022666.5 7514319.4 6312175.6 6260212.8 5999326.3 4812987 8664224.7 6617698.1 5781054 6537605.4 4989212.4 6827298.3 4934617.4 7288497.1 6946721.7 7415662.5 6979421.3 3395571.9 3349435.1 7061449.9 7663331.7 5528474.5 5791571.7 7822033.7 5603081 7449936.3 5906615.6 8008654 8415078.2 8504502.7 4458832.3 8393307.4 7848743.7 7964385.3 8801174.7 8798768.7 6105320.3 8801118.2 5057410.3 2408944.7 6909483.4 8821089.2 178.963_130 C19348 12-Bis(chloromethoxy)ethane M+Na-2H Unique NA 178.963 130 4 179.0121_24.1 2719396.1 0 0 0 2438286.2 0 1378840.7 3446506.1 5363489.2 0 2649135.2 1462176.4 1543372.1 2510460.6 2030012.2 2334210 1427957.7 0 0 3269055.7 1847867.2 5382020.7 1503551.1 3295558.5 0 0 0 3120965.4 3778760.4 0 2615565.5 0 0 3055764.1 0 2101487.5 0 0 2884642.4 0 6430166.1 0 0 0 0 10127948.5 0 6419178.7 0 0 0 0 6236680.1 1101910.2 0 0 2129160.7 0 4993454.1 2041682.1 0 3373594.1 4457914.9 3438388.5 3122385.9 0 0 2316685.7 0 3595617.2 6489873.1 5081569.3 0 12115475.5 1081969.7 2659913.1 1824348.9 1863847.9 2121260.7 0 0 2239894.6 2259943.1 2507558.7 3903122.4 2318973.4 2690712.1 2844074.6 3447842.9 4855709.7 1577350.2 1190736.7 6594030.8 2979009 2689328.1 2084818.8 2994653.3 1587211.7 3386008 0 0 7105427 0 2513081.5 0 2131136 0 2570762.1 1043303.3 4624337.3 2193598.5 4131668.5 11485639.7 4410393.9 7959311.4 0 0 2053990.8 2218712.4 5616080.3 3023817.1 0 2093392.1 1449755.5 2028946.1 0 0 3199763.4 3204830.5 2312429 1940869.4 1611539.7 3290941.9 0 0 2225491 2630311.8 0 2786860.2 2071406.4 2677097.5 5145019.8 2545793.7 3157273.4 2581107.7 2617370.5 3357211.8 2691879.1 0 0 5422001.8 6426026.6 1716335.7 2415307.8 3367483.8 3132587.7 0 1534227.8 948569.6 1058329 1312527.3 0 3855362.8 0 0 0 0 6446797 2173513.5 2261394.8 4050315.9 3067006.1 3638156.2 5715656.4 0 3873277.5 0 1508296.9 2490307.6 6905331.1 0 3136569.1 3585084.8 0 2378202.3 9225421.8 1215667.1 2746442.5 3120101 2890453.6 3163965.1 3232683.6 2768847.6 0 0 1661107 4381484.7 0 0 0 2007691.6 0 0 3090212.7 3397421.7 1928077.9 2600722.5 2901676.5 5962528.7 3902456.2 1322479.2 4210607.7 2071969.9 3338785.5 8427781 2345413.9 1007916.6 3571120.6 6113191.7 1209492.8 5080937 2816412 4316319.8 7404229.9 0 3799588.8 7632478.1 2281593.1 3150246.8 1022962.1 3855546.2 0 2276048.4 0 0 0 2024195.6 3598336.2 0 2329495.3 1003839.7 1887419.7 2670013.3 0 0 0 0 179.0121_24.1 C02617;C14783;C19125 14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione;Naphthalic anhydride;18-Naphthalic anhydride M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA 179.0121 24.1 4;4;4 179.0351_135.7 437626.2 423803.6 393400 220704.8 281953 240382.7 215204.5 279174.8 178813.2 465587.1 168159.7 260852 383450.8 339273.8 315098 143745.8 283398.7 517018 222232.2 222163.5 169763.7 251881.9 354392.8 263978.9 407063.5 429760.2 388985.7 392019.8 311119.1 238849.9 228710.3 311228.1 421542.4 287825.8 180546.8 162090.2 329329.7 310883.6 444298.3 143534.5 168901.8 195842.8 193792.3 277921 283851.9 372569.7 336661.5 419114.7 370970.2 320222.9 241376.8 512369.5 453571.8 316447 253730.2 375376.1 223431.6 296137.5 190669.1 358343.6 197815.9 467698.4 196057.2 429402.9 173763.1 327133.9 399045.5 331804.8 76990 357256.4 240040.9 249887.4 353447.9 279572.9 303910.1 321431.3 241127.4 268558.4 310837.7 304079.1 203433.4 434625 343195.7 214154.6 336698.3 152009.5 254747.4 308709.4 201940.4 310613.3 381310.3 283502.4 352259.8 194212.9 228322.5 87129 399145.6 340379.9 370220.2 400933.4 383462.3 299769.8 378481.7 331184.3 402087.5 469674.8 410401.1 261350.4 306527.2 166621 211763.2 304816.5 525756.9 429571.4 307311 268232.6 239916.4 147796.4 243745 327332.7 276022 375268.8 181687.9 238532.1 411840.6 354955.3 359527 352553.6 167204.5 204374.9 467562.3 118302.1 149411.2 447876.3 224948.5 173850 258553.8 333573.1 337508.5 317169.1 272476.5 155382.1 262271.9 350257.4 287823 308826.1 375257 216888.3 219474.7 305253.1 266032.6 483894.6 243860.4 387302.9 245573.2 339268.7 376704.1 398005.6 261757.2 252687.2 505889.3 270053.8 57370.9 307659.5 353238.9 247104.3 310235.1 451688.1 87516.5 376187 361865.5 356748.3 292856 173781.1 230430.5 373952.9 377499.7 178045.3 354194 331473.7 272779.8 232337.5 187185.1 89319.7 264606.9 401683 310035 306581.9 244832.9 375167.4 293099.6 337589.6 346746.1 343524.4 143499.3 219515.7 250921.9 411129.3 332693.7 237654.3 372534.3 254049.1 337409.9 378757.6 131368.7 200085.4 258415.2 395057.2 203835.2 231025.7 423009.1 230096.9 192822.7 275992.2 272954.8 264521.2 482335.4 335257.5 212513.6 384633.1 274562.3 369332.8 283911.4 428759 253576 490407.5 231449.2 258891.8 275636.5 240347.8 207727.8 589326.8 372850.6 212852.8 329180.2 152502.5 404082 342015.8 289897.9 278062.9 253372.9 283146.2 260725 435222.3 296672.7 131847.1 287988 179.0351_135.7 C01481 Caffeate;Caffeic acid;34-Dihydroxycinnamic acid M-H Unique InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N 179.0351 135.7 1 179.048_32.7 0 0 0 0 911909.6 0 1446534.1 1736836.7 0 0 2330499.6 1113408.1 1460084.4 1118768 1612824.7 1165711.1 2672499.9 0 0 0 0 3065562.1 1416672.9 1670823.1 0 0 0 2312233.3 0 0 0 0 0 2485451.4 0 1192890.7 0 1608076 783819.9 0 720634.4 0 0 1341215.3 1104116.2 2213044.3 0 0 0 0 0 0 0 0 0 0 1068815.3 0 1592428.2 1096242.7 0 2722491 1582644.1 1018654.2 994611.4 0 0 1595994 0 0 0 0 0 0 0 0 2332194.5 1814741.2 0 0 743447.6 1566791.8 0 2062370.5 1115152 1175521.3 0 1128498.8 0 2183772.3 2268207.6 0 0 2549894 0 1904190.4 0 0 0 0 0 0 0 1298425.1 0 1836953.7 0 0 0 0 1774144.1 1603905.4 0 1359912.8 0 923490.6 0 1960599.3 1570354.4 0 648428 0 0 0 0 0 0 1181702 1504224.2 1668816.4 1659833.4 0 0 0 0 3478053.5 1644952 0 1257322 2478206.2 1618421.9 0 732035.1 932991.7 0 1566933.3 0 0 0 0 0 0 1231249.2 1261113.9 3328393.9 974639.7 0 1278320.8 0 0 0 0 1324205.6 0 0 0 0 0 2553540.1 1351551.5 2318608.5 975968.6 1176102.8 0 0 1130153.3 0 1638202.6 0 0 0 1007436 1864939.4 0 1584781.8 0 2372656.8 0 2520912.4 0 1186402 1012926.9 0 0 0 1682742.1 0 0 0 0 0 0 0 2194521.3 1065263.5 1794922.1 2354587.2 2146489.6 997719.6 1772234 0 1559868.6 0 1888969.4 0 2533383.2 0 1375816.9 0 0 0 0 0 0 0 0 1330449.7 2898221.8 799322.5 1018850.4 0 0 2000297.7 0 0 0 1908957.8 741487.5 0 0 1018015.3 0 743796.3 0 0 0 0 179.048_32.7 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M_[-0] Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 179.048 32.7 1 179.0558_25.3 102231478.1 59240206.7 160605082.3 165594673.5 272507820.9 147104708.7 332779669.4 297469289.3 174327640.2 49510401.3 372597171.3 303171183.7 195626543 232693653.2 345155279.4 266511158.1 224325280.9 151832150.3 92890267.4 155743945.1 176481057.2 267440118.1 303184645.2 311991710.4 145908885.8 164351839.2 165760277.5 270779249.9 190138749.6 158237558.4 198901576.6 172097444.3 122578943.6 319039063.1 118029060.7 241193278.5 137926979.2 206457454.3 299019839.5 126470065.5 148808026.8 128129465.1 143875933.5 229292086.2 272618353 297696577.4 150081840.5 149439899.9 170490421.4 160827433.8 81474597.6 80563555.1 164581356.3 145300946.9 136611999.4 146826697.7 224334441.9 148301198.7 309669596.8 308451417.3 143683778.9 308843997.2 255607083.1 281001558.1 290609284.3 189547974.7 151062351.3 378112031.1 142737155 148681024 138064579.1 126949906.5 148973000.6 178560040.1 134729734.1 148057600.8 233064276.2 301223708.9 158451911.3 175485538 178332127.7 415596870.9 146743739.7 319194152.2 293687849.3 227215208.3 146247917.9 279117487.5 150462185.7 237531469.8 330561569.8 132089346.2 145511740.3 289041827 142754768.8 273174873.8 134910208.5 127262748 126256374.3 72045707.7 91665253.4 132286156 136214272.9 282195404.7 135277406.9 270929903.4 169376627.1 130017642.5 161032478.6 182695284.4 300090612.2 235760683.2 175284731.2 225994576.7 165834000.6 219061616.1 140043221.7 314385626.6 260740126.9 159947918.8 233200282 167238001.7 135873293.4 149031604.1 141641424 147023644 97166507.2 255605765.1 363272345.9 314361114.2 285758225 134670777 135046163.4 113789206.6 142099096.5 343880684.6 325005720.3 106168617.9 278651745.1 285819993.9 318363478.8 126360873.1 257766046.5 217356789.5 187434115 337507484.2 185118773.9 212245291.7 116772095 74552331.8 138665149.8 96696261.6 324748798.8 248189291.5 233367372.9 260931694.5 152015306.8 312033613.5 141692171.8 138014504.4 154030049.5 163685095 261291203.5 161911563.1 126087855.7 113361174.1 146745964 170235870.9 328104084.1 359486396.8 355009094.2 191753286.5 285050928.4 164158508.2 111918390.2 284495041.4 151403303.2 295566300 153151331.4 203179711.6 162211069.3 195187236.9 211093028.3 188936589.6 238886851.3 136353814.7 357059165.6 127720566.7 364504836.8 161034622.4 174038851 257424704.6 141901396.5 149851752.1 154353935.4 304951242.3 160724437.1 102084127.3 84179235.7 80052784.8 136677616.8 132658324.2 152850193.5 313974453 283698375.4 259799205.9 324858205.4 311617235.1 296994560.9 214646858 189164842.1 314436137.3 128450325.9 301819177.4 177511428.9 369267635.7 170537987.1 307374089.1 149364699.7 187858028.3 172453020 185481516 149970318.6 143777824.1 190351390.2 192843890.6 308130684.7 345880561.4 295045389.4 190688806 185986535 95031299.9 221498718.3 164713501.1 53688435.1 144034619.8 185382966.3 313509046.7 137326824.7 144829794.5 194679103.5 148976531.9 227088282.2 122421802.3 115453034.5 75702913.5 98474892.5 179.0558_25.3 C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C07130;C07480;C08351;C08356;C10906;C13747;C15923;C19891 D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;D-Galactose;D-Galactopyranose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;D-Mannose;Mannose;Seminose;Carubinose;beta-D-Glucose;L-Sorbose;L-xylo-Hexulose;alpha-D-Glucose;D-Aldose;D-Aldose1;D-Aldose2;D-Hexose;Hexose;D-Sorbose;D-xylo-Hexulose;D-Tagatose;lyxo-Hexulose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;xylo-Hexulose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-arabino-Hexulose;L-Fuconate;L-Galactose;D-Hamamelose;Hamamelose;L-Rhamnonate;6-Deoxy-L-mannonic acid;beta-D-Mannose;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;2-Deoxy-D-gluconate;D-Fructose;D-arabino-Hex-2-ulopyranose;1L-chiro-Inositol;(-)-Inositol;muco-Inositol;scyllo-Inositol;Scyllitol;D-Altrose;D-altro-Hexose;D-Gulose;D-gulo-Hexose;D-Idose;D-ido-Hexose;D-Talose;D-talo-Hexose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;Theophylline;13-Dimethylxanthine;Theobromine;37-Dimethylxanthine;beta-D-Hamamelopyranose;beta-D-Hamamelose;alpha-L-Sorbopyranose;D-Fructose;17-Dimethylxanthine;Paraxanthine;L-Gulose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N;NA;NA;InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N;InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N;InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N;NA;InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N;NA;NA;NA;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N;InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N;NA;NA;NA;NA;InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N;NA;NA;NA;InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N;NA;NA;NA;NA;InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N;NA;NA;NA;NA;NA;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;NA;InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N;NA;InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N;InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N;NA 179.0558 25.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 179.0714_124.8 211477.9 182568.5 120177.1 268728.7 0 227999.7 64145.7 294466.9 10951297.5 234162.3 487575.1 195152.5 0 76808.3 194511.1 301539.2 84156.1 174419 79496.8 82965.7 163823 233853.7 83594.8 1541556.5 654160.5 79356.2 306484.9 49787.2 14547.7 507758.7 114386.3 207990.9 273232.5 100279.4 118618.1 79307.6 2682154.9 503870 164896.6 173561.5 11395181.3 112708.4 238667.1 218878.5 181189.9 219061.4 555910.4 286968.2 121962 96581.5 223414.3 334658.1 113701 392046 238312.3 440792.6 209164.5 269427.7 7409329.4 327704.8 413165 793857.8 332159.4 428124.7 660493.6 282658.6 204589.5 212891.1 3356376.8 250847.2 795894.3 1633292 2155482.6 423736.1 527300.2 439024.9 1974444.5 884166.7 0 370381.5 753927.2 536941.4 224611.5 663396 518401.6 125735 481640.5 62650.9 630370.2 237232.8 450353.2 487472.6 442472.9 105081 546563.2 237592 359905.5 526792.5 369278.8 451748.2 495389.3 601559.7 468123.8 679916.4 1184237.6 422423.9 597594 164330.7 1763139.9 245500.3 356661.7 620221.6 624641.1 424308.2 2030163.6 563573 1241715.2 1191913.6 586584 565878.8 337950.5 1210772.7 510040.1 505806.7 270707.4 348154.7 540501.7 533634.5 1747871.4 727884 306557.3 415933 808701.4 384133.4 157298.6 735258.2 441612.9 213467.3 572551.8 3062953.7 525017.9 588377.7 592507.5 581466.3 769968.3 301437.6 577467.3 517129.6 767201.7 195631.6 203456.7 170174.4 182533.9 266020.7 156765.4 433230.2 239566 133204.5 137557 910184.5 130849.7 149561.3 258593.8 145104.5 342275.3 188957.4 183138.7 5746712.4 1276765.6 226940.3 126262.6 229821.3 158026.2 177029.3 139067 333726.3 327265.8 1004749.5 221706.5 162058.8 833966.2 194324.7 16437601.6 192836.3 145751.2 545888.1 242781.6 136832.8 212331 570217.3 205570.4 422600.3 287604.3 173518.1 155595.8 146506.3 324883.3 177917 224086.3 25915.6 8491.3 44295.4 209209.6 247842 35031.5 122175.7 122662.2 40503.2 0 99725 1713174.1 1578183 98244.7 132754.9 39036.4 0 0 41501.6 9817.8 0 6723898.5 37746.5 0 12138.4 345718.4 7982.8 12280583.9 96711.1 0 66437.1 47055.2 43201.8 0 17758.6 197854.8 0 267.7 60899.1 90768.3 11671.8 88911.1 191188.5 9463356.3 77887.3 90879.7 142359.9 0 179.0714_124.8 C00590;C15475;C20343 Coniferyl alcohol;Coniferol;4-(3-Hydroxy-1-propenyl)-2-methoxyphenol;trans-Coniferyl alcohol;U 0521;Isopropylparaben;Isopropyl 4-hydroxybenzoate M-H;M-H;M-H Multiple InChIKey=JMFRWRFFLBVWSI-NSCUHMNNSA-N;NA;NA 179.0714 124.8 3;3;3 179.1002_24.2 0 0 0 0 3931455.1 0 4822285.3 2408019.4 971611.5 0 1968400.3 2433953.9 3798988.1 4049013.3 3956999 5038680.4 4253124.1 0 0 3790445.4 4366459 1067710.7 2902171.1 3035994.9 2220398.4 0 9021151.6 0 0 0 0 0 0 2250934.8 0 2323532.9 0 0 8537338.1 0 0 0 0 2553250.8 0 4635628.1 0 0 5302642.9 3714177.9 0 0 881989.7 1897579.7 4529642.1 0 2157333 3559563.6 3101144.9 4295211 6965360.6 5318424.7 2884037 2896843 2884871.8 4614132.6 0 2217294.9 0 0 0 5240819.1 0 10636753.5 3087663.5 2771824.5 3862110.1 1948291.2 2654193.5 8022968.1 2689539.7 2439285.1 3911003.5 1873368.6 4755255.8 3772548.7 3473213.1 3010660.6 9654117.8 2570237.7 5277568.7 0 3744335 3040037 1636312.9 3045404.8 4538300.4 1589572.6 0 0 0 7195067.6 8673259.5 2632934.2 2843442.4 2270373.9 9473801.8 0 0 2641522.3 2022093.3 4973509.9 6224705.4 0 3317258.8 0 0 2533343.1 2558498.9 4729463.6 5793547.8 4835335.9 3719505.6 1995222.5 5421652.7 0 0 2929364.9 2006666.3 3612972.5 1826783.7 7729727.4 0 0 0 2012722.3 4048922.4 0 3091517.2 1694842.9 2444870.1 0 2886110.7 3205784.9 5881044 2547748.4 3469812.1 2262506.8 0 0 2642032.2 458626.4 1612983.7 1989199.4 3088507.1 3366571.2 4072162.6 1900578.6 0 0 6133885.3 6304206.5 0 3654238.4 0 2831985.2 0 0 2799209.1 2130583.2 4471104.5 0 5284904.1 0 4473968.5 3710218.2 0 2671573.3 0 4219924 0 5395623.9 0 8821287.8 6645390.7 0 2382805.7 0 3768133.5 5857475.8 972606.8 3987457.8 0 0 0 6002052.3 2642681.6 1183537.6 0 0 0 2579987.4 0 7532249.8 4527978.4 3029566.4 2778299.3 2402234.9 1828416.3 3294497.4 6410929.2 3686666.2 0 1479133.4 4909990 3215932.2 3428230.4 5233350.4 2821220.9 1577690.6 7506962.4 4859211.4 796615.4 2963841.3 3818850.7 3431621.8 1468637 2512888.2 4725704.6 0 5100878 0 0 0 0 0 10104474.6 3712912.9 0 0 3351313.2 0 913778.6 0 3583258.7 0 0 179.1002_24.2 - - - - - 179.1002 24.2 4 179.8406_38.1 2512961.6 0 0 0 382147.1 337657.8 440679.3 257223.2 2742090 475079.8 719061.4 779724 331660.2 1122599.8 620369.5 1203435.8 208327.8 315852.9 1411588.8 310544.3 216784.1 882929.5 880072.2 1506250.9 1020140.8 0 0 2222526.7 795728.5 878166.4 671630.8 1151052.8 267840.3 251253.8 1759243.7 379295.4 487177 623480.4 698824 381483.6 471887.3 1135732.2 1455965.1 536166.8 2065532.5 1325098 1015190.9 721401.2 0 0 0 0 0 0 990630.4 101819.3 343714.7 752555.1 1666753.7 239221.7 740583.6 1420236 615964.8 1388229 3035545.3 960224.3 866356.9 468453.4 1076765.8 2581527 356990.6 1119590.8 262761.3 0 0 0 495371.8 0 844123 634104.8 1221833.6 1484400.4 1578396.1 1162049.7 166033.6 776809.4 874033.2 686979.6 207469.8 274933.8 531817.6 904354.3 872984.3 939637.2 640162.3 832650.8 261760 0 0 0 0 0 4735522.9 865535.9 566027.1 1015657.6 836953.3 658109.2 843643.6 2084129.7 1067806.4 1042894.4 1110205 499688.1 1033277.7 460716.6 694267.8 679547.5 535611.8 582451.9 768401.6 658997.9 602740.5 0 2207698.4 725508 752500.2 504329.9 850011.2 651790.8 616114.4 576458.8 804704.3 1167348.7 840228 1123859 562877.9 687364.4 815415.4 705291.4 708082.1 810530.9 703859.7 561888.1 883512.1 885695.3 0 0 0 0 0 0 316992.7 957514.9 443563.6 1064814.3 2553411.3 756963.8 1322952.3 926555.1 909540.4 1098641.1 1326541.5 756156.2 1967031 44128.6 1024542 626528.3 828288.9 880387.2 470196.4 1792301.9 896760.9 0 0 604860.2 1303168.1 1023162.3 322624.8 283049.5 1417440.7 229649.2 737289.1 597001.4 467220.6 215160 689048.5 793765.8 2539020.6 983695.5 760673.7 36663.8 445548.7 305867.4 932189.8 1416557.6 0 0 0 0 0 0 1121907.5 848203.7 709225.3 267669.1 208947.2 367243 1089426.5 1207062.2 1394413.3 861541.5 2672859.6 1275534.6 748538.5 1122052.2 705349.8 3453845.6 332155 474981.4 1822478.2 939256.5 0 0 1235424.8 624462.3 946131.3 774804.2 417618 547561.6 848674.2 299393.7 471616 395993.5 73896.5 315998.8 832303.4 1145915.5 1241908 974952 1621984.2 908498 859236.6 0 0 0 301523.7 179.8406_38.1 - - - - - 179.8406 38.1 4 179.8603_18.3 0 937906.5 123866.3 70893.5 86361.6 1517851.6 62517.4 598087.5 103106.9 954964.9 574769.9 100851.8 127981.8 75195.5 73222 76887.1 839902.6 54604.1 182124.3 95380.7 68690.4 69758.6 356485.9 63219.3 675904.5 44856.8 73563.2 558110.9 59553.1 54115.7 44403.1 346358.8 73003.6 62884.9 59548.3 55862.2 453151 49534.7 32547.4 24729.8 414602.7 920746.6 330710.3 31571.6 500182.3 28606.7 43376.9 27320 12124.1 121719.8 0 0 0 0 442504.3 632505.4 11385.6 29592.9 0 385887.8 578546.5 857201.7 1011470.7 331582.4 974294.1 100067.8 175982.6 0 0 503677.1 0 0 220673.9 0 0 0 726497.3 0 0 478425.2 952686.2 390084.5 199308.8 0 39075.3 0 48975.8 0 0 338068.2 248702.1 976189.7 0 0 0 14743.2 0 0 0 0 0 81801.5 0 120845.9 108026.4 411386.9 253226.5 109958.8 2469732.5 472583.6 671125.2 111487.7 111044.9 275773 106337.5 165847.3 124696.3 118373 158875.5 113218.6 283636.9 246788.4 105493.8 89513.6 112431.9 110192.4 442637.2 104162.5 122549.4 281760.2 115473.9 114987.9 113347.2 110670.7 113482 117865.3 231177.7 0 113817.6 108878.3 389986.3 662903.4 118025.2 110538.5 107676.3 411349.4 0 0 0 28453.6 57586.5 79959.6 65541.4 84166.5 187368 78645.2 572292.1 350025.6 65850.5 57346.1 57712.3 416980.3 71387.9 80534.7 62234.8 54485.4 378525.3 78687.4 66560.4 71126.4 70074.3 72274.1 62802.9 676072.6 64145 64570.8 528369.2 600436 63769.8 438513.1 59685.8 440981 271667.6 279023.4 55682.1 49877.4 56266.7 359879.6 730284.9 63181 433147 75175.2 585131.1 31630.5 2229462.1 365372.3 417983.2 0 2256.1 0 0 1918895.2 406207.4 88773.6 203691.7 0 320792.1 546376.8 843697.7 0 60142.4 439323.2 0 206312 0 367233.2 325206.5 0 163268.8 166175.7 59337.2 0 0 0 0 621308.4 0 341726.5 139735.1 654499.2 0 0 32917.4 437492.8 0 185932.2 106347.8 591591.2 0 0 210839.4 0 796751 137684.3 0 0 70151 179.8603_18.3 - - - - - 179.8603 18.3 4 179.9626_134.4 296938 295408.5 318834 0 96169.5 341564.2 0 0 0 131256.6 0 0 0 153928.5 0 0 283028.2 294419.8 0 0 129722.5 0 0 0 111226.7 0 140793.6 0 0 0 210916.6 378720.8 0 202695.2 224221.6 234142.1 86351.4 0 0 0 188609.5 0 0 204632.6 0 0 0 0 0 0 0 0 0 0 311290 0 0 0 0 322330.7 0 238851.8 0 0 0 0 353824.6 262441.9 0 270239.8 184554.5 0 0 256772.6 0 0 0 0 0 286000.4 168097.1 0 0 0 0 0 0 0 0 0 234953.8 0 0 0 0 51235.5 177736.1 127022.4 159432.5 20818.3 0 99394.3 0 0 0 0 408023.6 82394.1 0 247619.7 0 255702.4 0 328883.2 312270.8 177041.8 316249.1 279619.5 214764.7 333503.7 0 233176.3 311979 75787.5 0 163619.5 216539.9 158302.1 221434.6 0 148229 0 0 91267.7 0 146679.5 0 199193.9 86078.8 349599.8 357556.1 0 216609.3 71071.2 80661.3 45160.2 0 0 348232 0 132473.2 0 241635.9 195836.3 0 0 300375.1 53042.9 395488.9 311245 0 0 192520.3 273956.7 0 190047.3 335655.8 228000.8 0 0 234404 252896.9 0 0 334800.8 39612.8 206689.6 0 388926.5 48754.2 80365.3 24723.8 316885.2 326420.6 0 329750.8 0 0 73486.2 237537.1 189651.8 0 0 234487.6 0 195887.7 128444 302053.1 0 0 0 176580.3 290133.3 0 192555.7 0 163675 241596.1 68731.8 164710.4 377807.9 239419.8 230057 78885.4 296529.3 252587.5 316712.6 155454 105633.5 499220.2 91470.3 382773.3 179776.2 0 321000.5 157905.9 104983 251242.7 234405.6 141062.6 81201.5 180859.1 329585.7 157135.6 385003.2 348448.7 272396.4 0 100695.2 139768.3 0 326841.4 216529.7 0 53416.2 0 0 179.9626_134.4 C19324 2-Amino-5-nitrothiazole;Aminonitrothiazole M+Cl Unique NA 179.9626 134.4 4 179.997_293 4949309.3 2021118.6 1508376.7 2152173.6 1937889.5 1122241.3 1065509.4 1720629.7 987610.3 1726450.6 1031784.7 1113808.1 1225432.1 1151069.5 1039232.9 1563252.6 1248498.4 1762698.1 1904643.5 1338138.9 1136605.7 1260273.8 906329.6 920487 1047459.1 903142.9 984905.2 903422.8 1352959.6 835591.5 926595.4 859991.5 1079118.9 1067421.4 1493073.5 1130196.2 1431965.6 1254688.1 850281.9 1039459.1 628651.8 984934.5 904912.8 729107.2 629802.9 667539.8 758867.7 685501.7 776840.1 939113.2 759427.7 998872.6 1262767.2 1589680.9 1010781.9 999871.1 1472848.3 1435789.9 705357.2 628422.3 1334914.3 1237019.5 1544620.6 544024.6 1080452.9 1118061.4 781125.2 867475.4 520664.6 939160.7 971053.3 1279945.7 1244052.5 1630856.4 1556336.6 307010.1 631611.3 1629360.2 1128516 1579820.3 1091743.2 2629531.9 867754.8 924450.5 646562.5 1114580.5 720546.3 753674.6 1056684.3 2375800.7 715315.5 875573.5 1780332.8 1785320.2 1079275.9 1190373.6 641151.7 1216365.5 1929317 1405588.5 1167535.7 1038699.4 1322777.1 635109 1527102.5 1163954 1555090.4 1112462.6 1008315.8 841468.2 1637866.3 840656 638686.8 1083545.5 1164518.5 876742.5 1024065.8 513365.4 1307054.9 1341364.4 1511926.8 687484.2 1028698.6 1030323 897238 1676479.6 1908180.1 883097.7 1264130.6 840687.7 717910.2 1005366.8 961883.8 660346.4 730089.2 863464.2 1583609.3 3819593.1 1501419.9 2349803.7 1576896.8 978889.2 846733.8 1540501.7 896689 639687.2 795809 339831.2 360809.2 773852.5 830912.9 1675740.3 1039220.5 866216.4 4277511 1898230.8 1592527.1 1020720.2 927923.6 1872101.9 1397718.9 1317290.8 1130898.8 1759597 1120532.5 325741.6 854171.9 1084498.3 661632.2 598074.9 635562.9 1843540.4 1054890.1 1295991.7 1607497.3 1418953.7 870384.5 1519839.9 770903.8 1006786.6 585300.1 1177930.1 1500197.7 762715.4 961653.7 1592486.5 1023302.7 973088.9 1078671.7 840942.1 1151511.6 1170039.3 1076501 1012356.8 653817.7 965268.9 731596.4 1560235.9 569934.7 893106.5 1208158.3 1355716.6 756712.6 690662.6 855303.6 1131955.9 995446.7 1199430.8 1049696.7 1093877.1 953147.7 1250257.4 1185203.1 1171570.4 1087980.8 961234.6 2045662.5 1510224.5 842986.3 1070489.4 1158338 1006951.1 966534.5 1164171.1 1304704.7 1256765.5 946794.4 588437.8 1171979 729478.3 1521748.2 1214198.5 1099034.4 1219771.9 4701973.7 961149.7 2578396.8 1111811.8 703516.5 722770.3 866665 1083262.6 856491.3 974900.7 1137933.8 889447.6 1050885.6 179.997_293 C11473 Thiocyclam;Evisect M-H Unique NA 179.997 293 3 180.0552_32.3 0 0 0 0 2142596.3 0 3322845.9 4130028.7 0 1339755.8 5175798.9 2203502.3 1232489.2 1252794.8 3440331 2390700 1684163.9 0 0 0 0 2061335 3594285.1 1705641.8 0 0 0 5072767.3 0 0 0 0 0 5289362.1 0 2987951.5 0 4263307.7 1969018.6 0 1508684.3 0 0 2631970.2 4590768.4 4524975.7 0 0 0 0 0 0 0 0 0 609956.3 1331971.9 0 3855142.6 2693690.7 0 4726690.9 3918105 2412422.3 3102225.4 0 0 3340125.5 0 0 0 0 0 0 0 0 3954265.5 3205153.1 0 0 1503204 2741038.8 0 3936384.1 2120318.9 3641871.6 0 2943332.2 0 3762889.3 4729441.1 0 0 4603445.3 0 3970325.6 0 0 0 0 0 0 0 2243971.3 0 4335789.6 0 0 0 0 3339849.6 2930951.5 0 3365483 603126.2 3076858.3 0 3326213.8 3120308.4 0 1205068 0 0 0 0 0 0 2423898.8 4212030.2 3242320.9 2894815.5 0 0 0 0 6497350.1 3138320.3 0 2741100.3 4669898.2 3534156.3 1378827.4 2257785.7 1796943.7 0 2721690 0 0 368434.1 1097594.5 0 0 2353982.2 1662725 5515788.2 1745851.5 0 2647491.9 0 0 0 0 2727426.3 0 0 0 0 3786800.8 5169951.8 2585091.7 4105397.5 1576991.5 2243690.3 0 0 2074049.9 0 3440720.9 0 2153974.6 0 1755321 4947516.2 0 4447906.5 0 4844121.2 0 4759061.2 0 1104944.6 1919799.2 0 0 0 3695960.4 0 0 0 0 0 0 1842293.2 4826405.7 1663507.9 3931301.4 4419121.7 3914701.7 1890015 3601545.9 0 2878774 0 3232199.4 0 4365918.9 0 2174365 0 0 0 0 0 0 3121264.4 0 2763097.5 4625651.9 2551642.7 2316094.8 0 6697632.4 3263731.9 310259.5 0 0 3594283.6 1741316.8 0 0 1759210.9 0 1379586.7 0 0 0 0 180.0552_32.3 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M_[+1] Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 180.0552 32.3 1 180.0593_25.6 7209816.5 3857282.5 8247838.1 8557898.8 14672522.9 6958544.9 18781830.5 15841851.3 10187143.1 10295904.9 22049237.9 16476084.6 10744948.4 11769930.2 17903299.6 16615505.9 11992716.5 8321542.3 6958445.8 7973860.8 11119553.6 15511987.9 17209615.7 16222366.2 7619434.3 9059088.9 7489351.5 12103889.5 10183611.5 7995741.3 10756724.2 7516934.9 5533973.2 17641195.6 5530246.5 13984821.2 8565035.5 8750578.3 17429013.3 7146623.7 7005491.6 6694889.2 8855510.5 12761449.2 13137826.5 15685322.9 7706304.2 8593424.4 7475277.1 7711754.2 5509621.7 4582688.8 9595801.4 8502909.6 6624794.1 6824831.8 13177886.9 7710915.4 14972071.4 16394428.3 7267383.6 16830827.3 15119898.9 15269912 13339753.8 11323479.8 13351835.8 20515451.8 6613457.4 10624590.4 7827332.3 6444693.7 8553575 9355903.6 6985263.4 7974667.3 12339321.7 15991046.5 8962351.3 9586364.2 9090230.5 22257011.1 8286391.7 18638102.2 15450939.2 11327273.8 7673572.1 13919302.6 8702628.8 14262133.7 17569790.3 7273519.8 8019761.8 16330842.6 7601651 15573353.7 6698684.8 7134889.5 6339199.5 5232593.4 6090644.1 6923813.2 6839140.3 14850841 6917786.1 14442508.7 9802723.5 6913238.2 9385883.1 10839109.4 16957055.5 14453258.3 10067859.1 12760010.8 10514674.6 11208098.2 6848560.7 16564501.1 13995722.8 8996522.4 12883503.7 9268544.3 8395808.1 7318221.2 6136415.8 7706895.1 5005758.5 15078394.3 17748656 17376406.6 15118958.9 6625307.9 8967291.6 5124966.6 8495147.7 18462149.4 16908426.2 4675029.1 14183277.1 13702158.8 18149329.6 8336855.4 14587924.6 13201445 10754495.9 18738612.8 9924939.2 12363198.7 7391734.8 4572452.9 6649697.4 5188215.4 17781185.4 14032823.6 12469997.8 13904993.7 8213353.4 16502513.8 7592377.4 6975405.8 9493428 9022051.1 13786065.1 7835436.4 7411420.6 6180811.5 8453582.2 10308233.4 16935443.9 19820314.6 19964554.4 11309771.5 14792478.9 9829066.8 7015190.6 14294137.4 7909201.5 15731331.3 7967317.4 11171831.6 8242698.6 11495553.5 13219204.1 11204009.4 11389420.8 7266135.9 19754131.2 6612085.2 20294073.1 9524273.8 10375388 13838861.6 7844791 9068988.5 8326180.7 16579714.8 7044360.8 5172118.7 5423362.5 4740099.4 7515634.7 7261228.7 8429187.6 15033455.1 17919403.9 12190789.4 19599915.7 17058955.9 16787240.1 11530775.7 10064459.2 15626210.9 6327224 16619222.8 11382746.4 20629949.7 9818253.4 15880649.7 8353006.3 9641323.4 10166356.4 8666141.7 7915451.5 8294501.1 10097215.4 10850395.4 16158338.5 19800633.1 14478948.7 9333383.7 11376853.7 7693143.9 12199701.8 9855657.9 2971315.8 6887804.2 9249490.5 16342203.7 9275142.7 8284241.7 10848459.8 7890174.8 12260959.7 6695111.6 6730252.3 4629274.5 4403121.7 180.0593_25.6 C01586 Hippurate;Hippuric acid;N-Benzoylglycine;Benzoylaminoacetic acid M_[+1] Unique InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 180.0593 25.6 1 180.0667_25 20592027.1 27992177.2 22970604.4 24728919.4 35918871.4 25154425.8 23426131.8 30351838.3 25172251.5 22892458.8 12174739.9 23815442.4 19083882.1 27755834.2 19016335.2 24535419 35211186.1 38769622 13697873.9 36806420.7 22943139.5 24649697.7 22898278.7 21876540 25320747.1 23377308 24656771.6 12514224.8 27682259.6 14023089.2 37335788.9 32261692.5 25551209.4 16195825.1 22700724.2 22041830.2 24268732.7 24224947.6 27634109.1 24009069.8 13285308.4 23034488.5 24774290.8 32930767.3 21060762.7 19988278 29452144.8 27936190.9 24921796.2 23948605.2 29688053.7 29531938.4 25000991.2 23546571.5 20963744 14644694 23175118 24877068.6 16260769.4 32812535.6 25774423.6 40536942.3 14411443.3 20331343.1 23300828.2 31299149.8 32713962.1 26129318.4 19955162.5 30067391.5 41876814.9 26450184 23018644.2 23409735.2 22857306.2 24931653.4 20905808.4 23370466.4 21552324 27359539.8 15751337.8 25607901.8 18610645 17883705.4 22037645.9 33598842.4 24705689.6 14729768.7 35978684.4 25710705.2 30373196.6 15803017 33449825.7 19446724.4 19604122.6 19673114.8 26767775.1 23060134.2 24145407.7 27316833.9 29807622.3 23018866.4 22875404.8 20287675 19294034.3 16239215.5 32493258.9 20853762 27173684.3 27607565.5 24952689.9 17829781.4 28545765.4 29389763.7 26348179.6 18900446.5 24969666.3 37487504.6 19689661.1 23536611.9 25128103.2 45002422.1 29041709.8 25186420.2 24745353.8 27715522.7 25270251.3 25921466.3 22966439 26743270 24696585.6 21221471.3 34656838.9 22600974.3 26161184.3 16254982.1 27568519.8 9392547.8 24344280.4 24607892 27123568.2 19376106.1 24826033.1 26773014.1 28565738.7 26909262.3 24384366.9 25732918.8 29216865.1 28610923.3 26534027.6 21500764.8 22723015.7 15504272.9 17016612.1 26583341.4 27748373.6 29381883.2 29828674.8 29496387.7 20452638.9 32196619.4 21652607.8 29451585.7 19835349.4 13095954.3 26104584.4 21794803.4 26186303.5 26716961.4 27104597.5 18758977.4 18192001.6 27967444.3 22142927.2 23625988.8 25897181.8 25970941.1 20167346.7 30180657.2 27550864.3 16879611.6 18296875.4 26130530.5 37792714.7 29902114.3 14791379.4 18357921.7 16384012.9 33511550.5 27430860.7 28271600.7 25911430.1 45264904.8 18675164.7 24423630.4 25222006.1 15944812.8 29418597.5 28842513.5 22589308.4 22602407.7 30469976.5 18975796.4 24193730.6 27606740.2 27697217.1 23450088.9 23857238.1 21038083.4 21113850.9 20507973.9 35823676.4 32668594.3 37891095.8 22054189.1 30686619.5 16892806.9 17884905 30139672.4 28457907.7 33532903.1 23306799.7 22041165.8 21676220.5 33070638.8 19125054.7 31617078.3 16645909.2 25597999.7 21705977.9 26956681.5 13965319 16947483.3 7441995.4 24038405.4 22192704.8 24934466.6 21258644.5 25711229.3 24401574.1 36866581.8 26045003.9 23505472 22973808.1 33054514.7 20736426.7 180.0667_25 C01586;C01586;C01586;C01586;C01586;C01586;C01586 L-threo-3-Phenylserine;3-Amino-3-(4-hydroxyphenyl)propanoate;beta-Tyrosine;gamma-Hydroxy-3-pyridinebutanoate;Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid;L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine;N-Hydroxy-L-phenylalanine;2-(Hydroxyamino)-3-phenylpropanoate;D-Tyrosine;(R)-3-(p-Hydroxyphenyl)alanine;(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 180.0667 25 1;1;1;1;1;1;1 180.0748_41.3 0 0 0 0 0 1066083.4 679168.9 430908.1 355799.7 0 0 0 0 509787.7 0 0 425535.9 0 0 0 0 0 571210 0 834928.6 0 0 0 0 0 476518.9 481175.3 0 559379.9 2063553.7 0 0 827770.6 0 0 141706.9 0 536408.6 0 0 0 0 0 0 0 0 0 0 0 0 661671 0 0 202514.5 757108.7 0 0 0 0 0 0 0 0 0 0 0 0 0 873718.9 0 0 0 0 0 0 0 0 0 0 391378 0 942997.9 0 0 0 0 0 0 560782.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467850.4 0 0 0 448558.2 0 0 847917.3 0 0 0 0 0 0 0 0 0 0 0 622955.5 474709.1 0 0 0 0 0 801832 0 751517.2 0 240501.7 403676.5 663872.2 0 0 0 2084837 0 0 0 0 0 0 0 1405520.8 211425.1 912602.2 24386.7 0 0 0 505358 0 0 0 715452.4 0 1274479.1 327895.4 530143.9 0 0 0 0 0 0 922422.5 0 0 0 554545.7 1019861.2 0 709859.2 0 934864.5 752162 0 1642718.5 481383.1 0 0 0 0 0 0 0 0 0 0 1144576.7 0 353323.3 0 0 0 0 0 0 0 0 0 1425143.4 594647.5 0 0 0 970319.3 600208.5 0 0 0 0 0 316393.4 455151 0 0 0 0 0 0 0 796180.4 0 0 0 0 0 684870.3 774523.3 0 0 0 0 180.0748_41.3 C11709;C13688 DU 122290;delta-Guanidinovaleric acid M-2H;M+Na-2H Multiple NA;NA 180.0748 41.3 4;4 180.103_43.9 4406341.9 3493640.7 3945450 4102144 1863188.6 3377473.3 3781076.9 2272560.4 7217858.3 6549257.2 3201794.3 6562418.7 7687708.4 8715681.5 2733116.3 1366685.8 307830.2 3143334.9 1920873 3015786.3 3627714.7 5103382.4 3210493.3 2437567.2 4521857.1 4346980.9 4605005.2 1565231.8 4872224.4 3336466.1 432972.1 2599984.9 4638720.7 3339555.2 12146917.5 3963692.1 2498066 4904476.8 5110034.9 11448842.1 4965313.2 7388715.2 2780757 2639762.1 7033957.7 3964701.3 1432250 4305721.1 4026248.2 3679455.1 4526617.2 3388210.1 3245095.9 3199792.5 3861083.5 4227269.9 3090873.6 3006151.2 8544146 3243453.9 5521109.6 2671593.8 3766942.6 3947062.2 5986513.8 3796561.4 5981980.4 2834492 8393992.3 3041069.8 2329609.4 13883603.1 2361872.1 1836756.5 3389618.3 3579847.8 11917662.1 2584597.4 3942384.6 3133646.2 9401486.7 2987037 7056260.4 1913839.8 3293781.8 5710514.4 2871381 6650453.8 3413832.4 2650133.8 3093168.1 9187368 2711529.9 1804521.4 1936260.9 4126070.7 2128521.1 3207359.6 3230423.6 3418024.2 4631127.5 4139396 4218934.5 3870965.5 3437933.9 3259184.6 2151417.6 3659965.5 1754763.6 4161776.8 4428345.8 6015785.2 5245655.4 2304275.8 3646617.9 6630236.8 5347950.4 5509298.8 4065004.6 1976554.5 916942.1 6838366 3425065.3 3878612 8779698.7 2221597.9 2433967.6 2687670.4 2776432 3211205.8 8160054.6 3239943.3 12857418.4 7964029.4 7840961.1 2964359 1911611.1 3172454.5 1900259 1814151 2774944.7 7994969.4 773013.7 8866624.8 3188276.8 2501733.1 4859406.7 4954523.9 4505666.9 3844823.5 3795115.8 3146768.7 2840539.9 7558841.9 3670030.6 1904380.1 1604480.8 3097866.4 2722907.1 3219756.7 2810831.4 4644008 2733481.9 2143013.4 13794956.5 7109454.6 2734732.6 4696096.2 3810638 1528284.1 1787648 4142255.3 2406075.7 3436185.8 3279138.7 3601651.7 2905136.6 3281528.6 3951509.8 12978397.2 3949995.3 5582921.7 5071798.9 3223047.3 5784472 3597079.9 4651100.8 4641065.3 3462069.8 2036150.7 4059978.5 3042526.2 3721756.5 6232852.7 3861392.6 12265088 4767709 3239092.1 3803634.3 3800073.3 3653695.8 3498019.1 2819357.5 3490258 2622645 3052636.6 5060284.4 3883363.2 3218293.9 2695150.8 11058813.5 11540244.3 5797203.5 940168.4 4867947.7 3817913.6 4032955.8 927378 2873487.5 2638551.8 1589352.8 5043088.2 3661251.7 3484657.8 3200787 7503440.5 3551233.5 4675230.6 4447087.5 10588722.8 862777 10811907.2 3414549 4065209.1 2499468.1 3590808 4750263.5 8154218.7 3531745.5 3708267.3 4636550.9 1309290.3 1389439 3593814.4 3429864.2 4352627.3 4500325.8 180.103_43.9 C11256 Calpeptin;N-Cbz-leu-nleu-al M-2H Unique NA 180.103 43.9 4 180.8596_18.4 424760.4 135289.9 338938 305164.7 409449 303855 354161.6 337554.2 422111.3 395291.8 382215.8 409068.1 305008.1 405327.3 356150.5 317089.7 308464.4 183689.1 286865.7 305668.3 453615.4 198374.2 204734.5 286757.8 313139.4 178926.3 142938.7 299338.7 202500.1 245057.4 242635.8 160225.3 307367.3 273351.7 208225.6 286650.9 314645.9 234832.5 114958.7 175551.5 201806.1 183830.9 154292.4 139459.2 151222.3 73790.4 83429.2 64956.7 159928 147857.1 962745.6 995495.2 0 0 176510.1 198790.7 194532.1 202464.9 167118.8 114360.8 152746.2 170611.2 125136.8 157219.2 135720.9 168688.9 126392.5 196954.8 140538.3 126005.9 168187.1 178134.4 144645.8 139511.3 1353578.2 0 354108.5 196640.8 134087.9 141842.6 130261.8 285710.8 135147.5 178567.4 182566.6 116633.8 167449.8 159393.1 134064 177924.6 118650.7 91365.4 129028.2 112678.2 123744.9 112452.8 110431.4 41930.9 1495276.3 2246115 1985052.1 674117.6 103437.5 187877.8 162612.7 155291.6 173790.6 160910.7 157808.1 171107 168407.4 156424 152820.5 156043.4 166439.8 177588.9 211362.2 191139.1 173732.5 184610 164886.1 206102.4 176056.2 131703.5 169491 139681 159918.6 173183.9 191801.8 168500 208305.3 172643.2 175791.5 160651.7 176849.4 174762.3 184486.2 0 146407.8 177097.5 172559.3 161246.7 160089 162815.3 158034.3 141196.3 2580750.9 487285.2 0 918320.2 149790 193857.2 187180.5 203604.1 163267.3 209940.3 210535.6 187397.4 174302 186031.2 191035.2 188299.2 198895.6 189833.8 205181.8 248236.6 191670.6 203364.3 213833.9 209591.2 173327.5 192610.7 197852.6 181998.2 178315.9 191622.7 205301.3 168456.5 164597.5 164639 197787.7 184783.8 168023.2 167850 149370 169682.4 162514.7 149008.8 149248.1 192632.9 154948.5 162254.3 139940.6 306733.5 164642.6 164755.2 892096.2 3177575.5 238435.6 42425 965179.2 412573.4 255686.3 167708 181260.1 197977.8 168792.3 179633 193663.9 185984.4 134102.1 145513.3 177965.4 121252 154791.8 331676.4 145316.5 125897.8 189238.6 154759.3 146637 163989.5 0 2865297 128081.2 144111.2 186252.7 161197.5 178766.9 226588.3 145788.5 127454.4 156518.2 166875.5 0 149845.5 211649.8 187218.4 150617.2 179671 415855.3 153941.6 178958.8 112331.6 115604.5 1066889.4 144523.4 180.8596_18.4 - - - - - 180.8596 18.4 4 180.8787_28.1 16550749.2 2328325.9 2832145.5 3053009.6 1697496.6 5543226 3125965.8 3770653.1 6073798 5857337.6 2667230 4106552.6 3994388.8 1697452.3 2863324.2 2025285.9 0 2386075.9 8995291 2759310.4 0 2206423.4 2196188.7 2012357.1 2875342.6 2893945 2842994 6838385.5 0 1977439.3 0 3462421.5 4178515.5 3166775.1 2555644.2 3735983.9 2386997.6 2785034 1703211.3 4297742.4 0 4214218.8 3649915.2 2025672.5 5103835.9 4224310.3 3263897.2 0 4088433.8 3107714.6 0 0 3803027.5 1396948.6 5063231.4 3760458.1 2642302.4 2514100.7 2118920.2 0 3967500.5 10645042 4519520.2 6114162.5 4363984.3 0 3028881.7 0 1569174 2557330 3650513.5 11123394.6 2035218.2 0 574467.9 4688337.2 2682869.8 1051453.7 1687583.2 5635030.8 5333024.1 0 5653545.6 2308922.9 3057940.6 2709550.4 3739647 2957772.3 4988892.7 6182726.5 0 5900653.2 0 0 3001953 3480359.1 2006688 1409297 3072563.5 0 0 1157293.1 1374085 3588023.7 4989317.5 4599835.5 3703467.9 1993297.3 1679187.1 1837096.3 2503125.8 10634677.4 3207052.8 7046407.5 0 0 3822882.9 2440630.3 2751779.9 0 2972136.8 2977152.8 2983462 3055724.8 2978953.9 8981714.6 5220982.6 2602160.1 0 0 2349977 3601563.6 4773534 13050699.9 2813682.1 5290332.5 2515240.9 2379820.1 0 2342865.5 0 4345726.9 2481591.8 4343637.5 0 2676626.3 4081483.7 3178359.2 0 9287916.8 3615421.2 6221303.2 0 1354698.7 0 8620368.7 3536777.1 2239986.5 2660842 3464269.9 3350251.5 976327.1 1367372.8 5471499 3180546.7 6226379.4 9377643.2 1947417.4 1948860.8 789562.5 0 6993487.5 7202420.3 2842473.5 3238535.5 0 1226607.9 3641785.6 2634795.8 4039539.3 1326532.5 2849400 2948433.1 0 1268136.5 4369156.7 6498106.1 7763572.2 2693026.2 2036028.5 3290916.1 2795872.2 2503327.3 2211672.3 5334994.5 4954273.1 0 4741133.2 0 0 4131127.7 1087885.6 2112561.6 0 2354690 3857205.3 4164472.4 4526101.7 2168350.7 5336851.9 0 0 5243655.6 0 685902 0 2693266.8 0 1963414.6 4878192.6 0 0 1392643.5 0 0 0 0 3607479.7 1957941 7539888.3 0 1343305.8 2391379.5 1805042.9 2614000.3 0 5666488.3 0 2264705.3 2462599.7 6874965.2 12201987.7 0 3075853.9 5051328.4 3319018.2 8033632.2 180.8787_28.1 C11148;C14866;C14867 TCE epoxide;Trichloroethylene epoxide;Trichloroepoxyethane;Chloral;Trichloroacetaldehyde;Dichloroacetyl chloride M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 180.8787 28.1 4;4;4 180.8997_28.2 8914134.6 4474171.3 4562309.7 3966784.1 5609007.3 5825756.7 4504778 4420311 4609654.3 5054802.3 4038407.2 4546621.1 4818701.7 4821407.9 3565074.1 3964588.2 4629764.3 4814401.6 4339301.4 4242536.3 4881788.6 4139373.7 3570148.1 3489239.7 4855688.6 3358350.4 2382836.4 2932234.8 3686876.8 4000787 3984912.9 3679227.6 4012143.6 3575370.8 4214427.4 3819639.8 3412824.1 3675422.3 3647370.9 3673309.5 3455095.7 3978440.7 3985265.1 3389158.6 3209571.4 2925897.7 3434869.7 3215949.8 3342709.4 3274266.8 1428473.8 2325026.4 1160635.9 1445329.5 4654841.5 4429582.4 4703603.1 5409647.5 4317235.9 5138065.1 5195863.4 4205835.2 4711287.2 4123049.3 4356066 5090723.6 4739845.2 4943108.9 4860696.6 4533652.5 3993782.8 4543700.3 4627426.6 4471330.4 1274697.5 2219815.7 3661852 3926586.1 4288111.8 4014987.1 4466301 4542562.2 3885853.4 4348198.3 4192087.5 4424738.2 4478168.6 3959582 4256387.4 3780530 3848794.1 4173454.9 4165106.4 4166988.8 3893669.2 4258393.5 4392612.4 2443194.7 2742511.5 1057288.3 1811445.6 2219507.9 1916995.9 4200922 4045648.5 4062382.7 4198141.8 4421733.3 4049658.5 4584037.8 4476768.3 4180949.4 4677712.3 4026070 3987546.9 3757062 4371196.4 3874010.1 3643000.9 3975690.4 4408592.1 4146705.7 4070373.9 2324637.3 3745438 3954009.6 3706807 3923196.2 3629935.8 3842893.9 3966065.4 3925311.1 3922610.4 4062124.6 3811667.1 3881891.9 3818778.3 7699956.5 4009023.1 3654360.4 3649359 3734139 3922803 3788266.4 4096956.4 4007146.4 2158152.6 2042282.6 3465882.8 1734310.1 1658815.9 3844248.4 4194100.6 4632181.7 6018924.3 4205035.5 4179050.7 4003416.8 4792670.6 3446901.8 4480550.8 4567918.2 4394094.7 4305064.4 3978658.5 6023301 4157217.3 4034012 4533650.2 4110622.3 4191644.7 4567780.2 4178612.6 1552616.2 2558330.9 3306451.5 4398261.9 3888490.1 3643573.4 4450791.3 4456232.9 3745202.2 3354543.9 4893535.8 4004277.8 3529328.7 4524959.3 4181090.4 4714529.2 4378206.9 3763298 3808119.2 3598512.9 3639027.8 4429465.9 4403654.5 2041435.9 3640579.8 1401259.1 3321059 2516015.3 2477001 3897138.1 4490801.3 4174963.3 3774226.9 4198988.3 4348588.1 4146170.8 4499797.8 3804088.9 4384973.8 4610434.1 4518463.1 3941274.1 4718390.5 3786177.1 4327223.3 3988178 4612650.5 3886987.9 3774996.7 1591312.6 2774012.9 3771711.3 3852011.3 4164586.4 4098355.4 4375340.4 3520770.5 3927600.6 4373421.2 3787278.6 4219400.7 8768790.9 3856763.4 3972709.4 4016709.2 3500872 4150290.6 4229471.2 4186270.8 3945330.6 2342461.8 2151092.8 2222154.7 3826679.3 180.8997_28.2 - - - - - 180.8997 28.2 4 180.9215_41.8 475351.9 1194531.8 1217254.5 1107394.7 563347.9 617098.8 521053.4 473644.4 583348 954498.3 853208.5 983823 636602.9 701580.6 571793.9 866256.5 464884.9 785004.6 472821.4 721741.3 519471 708286.2 480313.8 989162.1 518689.6 375366.8 2390786.5 767673.6 816481.7 588914.9 619023.6 587904.6 353742 353265 0 413110.3 503027.2 514776.8 551408.6 1138080 745195.2 654309.2 455513.1 680095.8 600903.2 660218.9 599780.2 521907.8 1249684.4 1219977 1297405.7 1450455.3 976118.4 1128064.8 364629 374732.2 173739.6 458842 841955.7 997118.5 894207.1 913121 1252372.4 470184.9 921733.9 570787.9 987068.6 514018.8 844214.8 1142466.8 788057.7 1046049.4 456107.2 451320.8 1093561.8 1209648.3 415367.2 566269.7 457866.6 1099222.5 495544 950191.2 579481.4 258022.9 152815 637643.6 162161.8 419436 872831.3 856636.2 624327.8 554244.4 1273801.9 334662.3 645731.4 639695.6 777409.9 1057671.2 719010.8 1382916.2 1251750.1 1038187.1 1023506.4 567661 670530.4 766701.5 439659.3 781897.7 829279.5 854342 635541.2 704949.1 800140.9 617588.8 779936.2 562935.3 701777.9 61710.5 628977.1 353023.1 382683.5 626409 596486.7 957606.6 388572.7 284496.8 800645 485132.4 345554.6 683474.4 804344.8 956254.8 846544.9 1427860.9 931787.9 668901 455205.4 0 448898.8 336254.3 835980.8 479251 608453 783465.2 1444783.5 219989.7 1039433.5 1384739.4 1873783.6 1426146.4 1029408.2 2201075.1 1246934.5 363824.7 861068 480955.6 499780.8 432471.1 500444.6 556526 660940.9 487688.6 379957.4 435217.7 695668.9 832018.6 444335.2 389220.3 933342.9 502676.9 529117 903595.9 636553 893432.9 833982.6 853008.1 580448.9 622253.7 643477.4 600498 554229.9 457954.7 675772.6 516399.3 692420.9 618996.8 461881.2 1031135.3 678414.4 589423.1 671774.3 630854.7 667751.2 842947.6 541887.3 567189.8 1373875.2 1831323.9 1064245 1256083.7 2227348.6 566625.9 431038 649451.2 607556.6 380668.9 556398.2 706809.6 735729.6 0 896102.6 641014.3 1405594.2 736633.3 717897.2 659259.6 634218.1 392655.6 717895.7 522723.3 823691.5 728041 655366.3 798984 671970.2 717309.4 797484.4 597187 557009.7 679547.4 1043380.7 1040723.8 480776.8 528347.6 180842.9 441594.4 426673.7 946664.1 0 434657 522098.1 590871.4 1579605.1 557933.5 521477.8 1054845.8 1110469 180.9215_41.8 - - - - - 180.9215 41.8 4 180.9263_146.8 9986669.7 7922183.6 3719857.7 7539210.3 4310085 11110586.9 17480298.3 10928555.8 4942149.4 16454762.3 5261590.5 15826719.1 17853747 16916808.6 18036814 11970898.5 18185403.5 4682291.6 5489199.3 5820818.5 11132879.8 5295558.9 6106556.5 16629946.6 12822017.9 12586944.3 8837421.3 16259437.5 17604566.4 6172625.8 18298526.6 12078738.1 0 12228472.2 15903713.6 6000568 11456216.6 11789992.7 4384348.5 15183935.2 19521544.4 19357295.9 14117889.3 22683297.9 18503644.5 5734495.1 14421220 12381436.9 3893397.3 15449403.8 20313466.6 13365751.3 5983060 11089048.1 8156338.4 17762101.1 8289370.8 11160361.3 9117989.2 8289689.3 7778857.6 18639541.9 18281814.6 8505811.2 12001636.1 13079277.9 8504107.6 8956294.9 5776802 23294759.2 9110186.8 5860635.7 11748184.1 11616928.4 11153033.5 13586837.7 8706013.1 17590352.1 14795359.7 21631862.4 23608011.3 22701819.5 31681056.5 22673349.8 8174496.3 9941997.8 9768875.4 9721789.2 9103036.9 7992602.5 17617533.9 18545217.1 7656385.1 5371520.6 5957121.7 12105845 5271957.6 8021571.3 7725558.8 3538033.9 3952101.1 6310412.1 9396969 17087843.6 8493159 12590716.9 5535488 8574273.2 27087403.7 12212108.2 12117136.3 5855282.4 17859422.6 12005230.2 18354534.3 8735966.7 17776310.5 11825635 8989163.6 1804500.7 9716863.3 18299544.7 21477615.8 9725232.3 9057517.9 9090974.5 19320765.4 5143985.9 14445579.3 5631557.7 8896123.1 8731119.1 27787159.2 2094068.5 13083823.9 8778490.4 9133153.8 18293730.7 9451334.6 13814551.8 21502761 12557014.9 12373208.2 21964697.7 13354029.3 9164468.9 9789893.7 12536653.3 7850475.6 13773012.3 11517248.8 9016793 13869191.7 5062960.5 28339001.5 5372645.9 11556408.1 11174021.1 10846504.5 16761256.9 11198313.7 5628783.9 14924741.9 6758468.5 17331380.2 27312452.2 16327386.2 16298988.3 11119720.6 11005936.9 17205767.5 5268685.1 5540212.9 12736167.2 12459380.5 5148348 10018803.3 10656188.1 16026300.1 10997067.8 20956018.6 5965703.8 10572705.8 10510668.3 10936358.2 5650149.8 23773395.8 192605.2 5250956.2 5363055.6 10984459.4 16407151.3 10400538.7 6262356.4 12765855.1 17309955.5 13768582.5 9889127.3 12012524.1 9592759 10601339.3 3276668 4520298.6 12746349.4 8282347.7 8908996.3 4862913.1 24496876.9 19044786.3 10491396.3 21740014.9 31385303.9 16107221.8 9122005.6 12736262 15319853.2 25100093.6 17829811.4 10495890.7 13671213.5 10186808.7 19663026.7 10770651.9 13240859.1 4452035.6 12158347.3 18395265.1 11724932.9 7899060.2 20723233.4 7159573.9 11959639.5 11031936.6 11954431.4 9871809.2 11702786.7 8678263.1 9306784.3 8653832.2 4803371.9 12448387.6 7379002.4 8205961.5 6399915.1 7176434.3 7275517.8 7818589.8 180.9263_146.8 C02677 Dimethyl telluride M+Na-2H Unique NA 180.9263 146.8 4 180.9409_109.8 953230.7 522679.4 373239.2 407530.2 303865.8 500802 268888.7 285402.8 141292.6 336332.2 318331.9 509815.5 387120.7 405439.2 278448.7 367632 218175.1 351110.4 522179.6 254864 201902.9 463740.8 302183.6 172323.7 480026 326247.6 427719.3 442446.3 0 259036.9 424214.6 340453.9 462258.5 194754.2 556954.8 566827.5 492243.3 528161.1 295740.1 437407.5 369753.3 385114.5 274085 549708.9 408479.1 417224.2 319780.3 496062.8 395357.2 473751 417297.3 470915.6 322296.5 351318.8 181035.8 481933.5 411016.6 498537 248598.7 260277 533948 250617.3 629875.6 306049.8 265661.9 402582.8 752789.9 408465.8 378839.1 239414.1 501589.3 507398.3 379555 270980.3 217400.8 286667.8 493439.1 490829.9 271300.1 466693.9 455496.7 526016.5 333489 466943.9 416764 416108.3 316381.7 528445.4 107016.4 381769.5 428537.6 355843.6 305111.4 513425 473902.4 431971.3 273249.4 127596.2 524119.9 382198.3 330326.3 309564.2 339343 426195 295804.6 334942.9 455624.1 451115.3 251775.4 335392.4 271273.4 332916.2 401414.5 511852.8 189744.7 446022.2 375934.3 551528.1 408183 232819 402203.3 566575.2 347811.4 226794.3 486408.4 459827.7 739121.3 469413.7 396549.5 542114 384869.7 343444.2 369706.1 213123.3 274786.9 625636.1 247934.3 651181.2 466763.1 455428.8 87766.9 474621.7 298849.4 468851 391255.7 281366.8 409808.8 348725.9 543214.9 503599 426786.6 325886.5 438435.2 412370.3 436752.7 438321.4 336953.4 184896.4 578775.2 461721.9 206367.4 131836.3 408549.2 705349.7 363960.8 300604.4 320107.5 648192.4 256228.4 261098.1 275778.6 420332.3 357074.1 305220.3 525757.9 504835.5 211878.6 483535.7 633181 115034.5 357261.6 292509 321075.9 525562.1 394162.4 471601.3 532379.2 482981.1 524784.9 249395.4 166087.9 257917.6 459736.3 363991.7 389580.8 571952.2 391689.7 325572.9 491934.7 411838.8 379488.8 259599.8 401181.1 362894.9 453082.6 398781.1 345416.8 322241.5 388295 364214.6 487961.2 503873.6 1089181.8 346372.8 366619.1 271141.5 540242.9 203578.3 352723 336719.2 398779.6 276078.5 233216.3 408919 389073.7 281529.3 480904.3 288462.4 272763.4 302532.4 429492.8 463101.3 410902.6 644194.5 310260.2 345061.4 419687.8 297054.1 544388.7 327153.8 489618.7 331327 398012.1 336423.2 347119.2 327547.6 566434.5 180.9409_109.8 C18904 Methylselenopyruvate;beta-Methylselenopyruvate M-H Unique NA 180.9409 109.8 3 180.9731_186 42012153.9 30509188.6 29684818.4 29518715.4 34797013.6 34769100.5 34852654.3 20910214.7 28985721.6 14872134.3 27996164.9 28339186.6 29451657.1 29115221.6 22872088 34829322.9 36762637.3 22750922.8 21772343.7 15946012.5 15081788.1 34291410.8 35120439.8 23123388.2 22428119.2 29416852.4 29209593.4 32888617.9 22165236.1 20935677.9 22875550.4 14057560.1 26976928 15207598.9 24033134.8 28299100.9 34781787.5 21896435 29254499 32759066.3 42161263.3 42017806.7 50549131.6 41352106.7 39834384.3 41175678.7 31897088.6 39366805.6 34727353.4 34501957.1 32083576.6 24509442.6 25036766 24171997.9 32589383.5 33110032.8 34309190.2 32773193.6 13547568.1 37585074.1 32231091 35232389.4 21148517.9 30642785.2 31445676.5 23392176.3 31230403.8 23760563.7 49730782.9 32223058.6 31324978.8 31744397.4 21733316.3 26283785.6 24388260.4 24091607.5 37777802.3 37981580.5 23382038.1 49387233.8 31929449.7 26577656.7 35944186.9 37628591.9 33020137.6 31983011 31256192.6 33967201.7 36132444.1 42075469.9 19621677.6 29740689.4 30545901.4 35819948.3 38695079.6 30592838.5 11721211 21788833.6 21380576.5 19888594.6 23510718.2 23139308.2 23601083.2 35731208.4 40332884 34008304.2 13419520 22428180.2 28458326.8 653339.9 25334814.9 30751257.9 29225657.7 31522004.7 38032051.9 32268825.6 37239174.6 36367478.1 36982818.3 37437639.7 32310385 39697434.3 31900591.4 22927052.6 25796649.2 23720309.3 24704858.7 22058766 36496171.9 32011396.5 32669751.6 36464345.1 36143882.6 27937369.8 35264269.5 33255932.3 35711780.9 40213203 26856545.3 37842193.2 32850620.9 30855317.2 31359690.5 31413819 21585031.2 24825248.3 23836820 23717214.9 23235277.5 33122635.3 34393603.3 33468556.1 34556948.9 41383068.4 28377125.7 44144712.3 19066199.7 28902297.3 20000855.7 18409411.9 39110539.8 41246899.3 19593915.8 27067150.7 26025281.2 26966592.2 27422088.4 18931448.3 41345958.4 42579840.9 27338704.4 43777281.7 27322225.9 34761273.1 34527631.8 37039520.4 17635705.4 40007430.1 25295101.9 27062836.4 26652139.6 43013485.6 19837285.2 26173387.2 17534265.4 19079896.1 24931374 41907339 27095275 18979905.4 40030642.3 19813784.8 33585147.9 17998116 26011060.5 26216061.8 28425977.4 30814895.4 33912436.2 25207136.1 25270963.2 25376118.8 18844560 27754253.7 34284713 33454410 33979952.3 44220528.9 42037533.7 43182939.1 41038038.6 39697563.5 38920736.2 40032181.3 40533428.7 40728459.9 29030992.1 39641382.6 39412090.7 38966882.4 20332361.5 21755805.2 28494517.2 28253553.3 12656680.4 34647010.8 36419278.6 37517496.6 21372419.5 29041362.6 27961125.1 27227708.1 26510664.6 21138597.5 34861447.3 12522297.4 26444784.8 25135352.1 35226978 12139482.2 31386009.2 26052063.4 19885722.3 27211224 26767945.9 26331917.5 25709163.1 180.9731_186 - - - - - 180.9731 186 4 180.9731_23.1 149925173.3 80213677.7 96931051.3 106678259.2 139691840.9 127332612.3 108389924.9 122051965.7 115901376.4 106653914.4 109684239.6 146835284.9 122712072.1 122638674.7 113261495.1 118752893.6 140623871.8 115249149.9 101357241.8 115687755.9 128714957.5 126733582.9 115114477.3 123787650.8 123877819.5 93854964.7 97605245 107325620.5 140268608.9 109644795.8 123820096.2 116667709.8 120997120.3 127301401.9 57649073.1 127169527.4 111515905.2 132155772.4 129961551.6 123182841 116847574.5 123138618 118821414.3 144865789.2 124313957.6 126535344.7 144466022.9 148104506.8 119924651.1 104354981.1 87644542.5 75078297.1 90807461 85394867.5 114245896.7 107892960.1 143227792.8 136485227 131501218.7 115998297.6 134184825.2 85319501.9 120492766.4 119057528.7 130607172.6 112600904.3 131058638 135145368.2 132688528.3 110309987.1 98044058.7 115862384.7 120504695 115396475 88520674.9 104938761 130872551.9 131402357.3 124065953 115690776.3 131243580.6 132024925.1 119203466.2 136224149.9 141725790.4 133995825.2 127461601.9 123801881.6 117112408.2 125278681.2 118416875.8 119244635.6 113544559.1 128177447.1 137691557.4 125426765 124886597.4 99448001.3 130420341.6 68511626.2 95672421.4 105963717.9 119049444 125924432.1 138478179.8 135471457.9 130142419 123216302.9 135887278.2 111053703.1 118404450.1 117221688.8 120154234.2 116966748.2 123572500.1 139472788.1 127283984 133402208.3 122441728.8 119195451.6 128284306.1 126748061 123168485.7 110255152.1 125901092.2 124795785.3 84480307.7 131449548.6 128100186.7 130793565.6 125802011.2 122994437.8 116196921.6 117718136.8 128559582.4 116011469.4 128478328.2 60296643.6 135569020.9 128352949 127986204.2 125170524.2 126523845.4 129790208.7 119395780.9 111877438.3 100396348.5 98837986.1 82560948.8 98601936.6 116181587.5 132302451.9 120630423.1 146275904.6 57674502.7 119259220.7 136279185.7 132088271.3 129352486.1 135095457.9 122706814.1 124532341.7 127232153.7 122644008.4 104847684.7 83754393.4 122729339 135097687.7 122159821.1 139869823.7 133717587.5 121944250.8 132382915.3 123109978.7 117898250 119921982.8 118338435.3 111565855.8 114442186.3 119274874.6 109313815.3 116779702.5 127209233.9 125056324.5 127267577.8 121725476.7 119504594.3 112283992.7 124374056.2 128078278 133263514.1 140377174.4 125365770.6 132425668 120214516.5 124660508.4 95889487.1 49506618.5 91922390 83707398.2 107904478.6 99548887.6 129293175.9 116880666.7 126967630.3 111296687.1 107000418.7 127326520.5 129152922.5 128537993.8 126652590.2 119422463 128154313.4 118737731.2 131694353.5 121644145.7 121954141.9 118790476.3 135154363.7 127447482.1 122546269.8 120111573.4 116715164.1 88882854.3 119008519.8 123156086 118203998.9 127095351.2 135013994.8 128285928.1 126730636.6 114511101.1 128505824.1 134970669.3 23326600.3 138042241.6 127588605.2 124259542.4 127954562 134087463.8 128146567.6 125031253.7 130143469.6 114392070.7 113620824.7 99780156.9 126542668.7 180.9731_23.1 - - - - - 180.9731 23.1 4 181.0004_18.7 137133.5 155123.4 326939.5 220710.5 250231.7 286589.6 228612.1 358130.4 463571.8 352696.5 260448.9 294027.3 338057.8 266306.1 297021.1 316991.5 410396.2 512208 358283.6 395788.1 415108.4 415020.1 323688.9 381332.3 385437.3 521159.3 312274.1 353995.8 486980.9 303056.9 394401.9 377995.8 297632.1 472175.1 348909.9 306264.6 371143.3 339970 316916.1 365707 283299 535411.4 354598.6 313438.3 505023.3 277946.2 289627.3 353485 273009.2 314487.5 508643.8 471314.7 20696.3 493068 319926.6 309657.5 299826.2 282595.1 222123.2 326698 456508.6 426007.3 474919.3 311886.9 405638.5 357364.6 285629.6 282084.6 467914.6 387911.6 414543.8 315153 411498.7 370248.6 209836 308074.8 328174.7 420834.7 390111.9 304121.5 519436.4 353226.2 424332.4 312706.8 325262.8 294154.5 512977.8 333317.7 354406.6 286606.7 244652.5 374568.3 231525.5 320711.5 279461.7 471706.5 314721.1 387649.2 425744.8 369927.4 501448.9 268262.4 311142.8 328403.9 323795.2 281193.4 346549.3 343459.7 335338.5 357448.7 389590.5 311591.2 319901.2 383107 368320.1 497957.6 397737.8 409411.2 351785 296265.1 373979.5 490913.2 359967.4 414828.3 326241.1 326800.8 256228.8 397210.7 388991.8 433545.2 285831.5 379917 340816.5 312800.5 290861.7 328612.8 320057.6 159213.3 363579.2 281830.9 371659.3 361870.6 391300.2 321663.9 448610.5 425665.2 422447.7 766623.7 226489.2 368736.1 342167.2 175315.9 366615.7 234934.2 176075.2 202107.8 192738.1 374149.9 291098.7 333838.7 281613 328802 306590.5 286147.3 280262.1 458229 301394.1 326991.2 304065.9 288509.2 306264.1 310795.4 324884 399512.2 246411.8 347272.7 393469.8 316238.3 463135.2 419871.1 272065.7 441824 326174.6 332278.9 452256.1 361504.5 361096.4 313922.2 518813.8 300136.4 422812.7 396000.7 492735.3 451198 428368.2 361579.3 559320 470790.7 608834 410573.9 470493.5 497178.1 381051.2 247936.8 254801.6 337172.5 315795.5 303212.1 387923.5 288040.9 389955.2 237719.8 576410.2 266242.8 374545.4 340205.5 331705.9 460719.1 329754.8 306278.8 459230.2 385564.5 580823.9 451630.3 408031.6 477335.1 308608.1 333185.1 314164.8 440802.9 523525.7 406203.2 314099 222937 105420 315817.8 386233.5 408018.4 284582.9 351416.4 250560.1 326908.7 300807.3 312582.4 292861.6 388268.2 228436.3 181.0004_18.7 C11117;C15607;C20231 5-N-Methyloxaluric acid;3-Oxo-3-ureidopropanoate;Malonuric acid;(Z)-3-Ureidoacrylate peracid;Ureidoperacrylic acid M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 181.0004 18.7 4;4;4 181.0005_155.9 895640 1543232.3 2211369.3 1296272 1569325.6 1292964.7 1182455.8 1262735.4 1170034.9 1452785.9 1119561.5 1534622.9 1455795.9 1502553.4 1055403.3 1480232.6 1397329.1 1762578.9 1541028.1 1448551.2 1789403 2058064.9 1525844.5 1897572.8 1003278.8 4236647.1 2514022.5 2149840.9 2415570.2 1644528.8 2172886.7 1883506.5 1704958.7 2364916.6 1738184.2 1769567.4 1969828.9 1643932.9 2156189.4 2085055.6 1598009.5 2535926.5 2316367.9 2281928.5 3029555.1 2095503 2143487.8 2622487.1 886389.7 1908773.6 1304424.5 1585932.6 686188.2 35439.6 1953320.1 2245569.9 2090296.9 1933670.9 1742345.5 1965663 1735605.6 1981486 1878073.5 1781966.8 1851270.2 2052648.2 1460622.4 1764529.3 2209885.6 2321645.4 1771273.1 2032655.9 2125987.9 1867975.8 1000598.8 299653.6 2160751.7 2331277 2145672.6 2633500.2 2212662.6 1916327 2031248.6 1799547.4 2142144.5 2072647.7 2239638.2 2364028.8 2124944.5 1885993.6 1672657.7 2278006.9 1675835 2248509.1 1784851.3 2481350.7 1800749.2 528903.8 666267.9 544271.3 353781.6 1443607.6 584368.3 2304397.3 1775929.6 2019435.3 1644868.4 1875465.9 2202611.8 2229440.1 2317136.8 1627156.9 2208356 1907469.5 2013620.8 2357598.7 1467016 2346210.4 970844.5 2146767.9 2027650.6 2002730 2236151.7 1059179.7 2029937.7 2232534.5 1074391.3 2246958.5 2346431.6 2584111.2 1921008.3 2087055.7 2139219.9 1845973.1 2007365.4 2631740.5 2089010.7 877124.4 2194229 1875518.7 2392673.5 2471890.5 2199397.6 2110698 2326106.6 1854334.5 1211414.7 705854 355586 1163871.8 973137.6 525917.2 2892092.5 2303150 972655.9 1200644.2 995172 2290432.7 2492176.4 1937885 2124946.5 1510050.3 1946485 1897623.4 1793094.8 1146137.8 1668991.4 1716518.7 1566371.9 1217389.5 2046626.8 1558862.7 2098328.9 1833943 1059805.8 2058424.4 2734794.2 2266244.3 2584403.5 2452498.7 1933628.1 2259102.9 1686881.5 2044853.5 2192661.2 2270368.6 2171718.2 2137402.7 1801494.7 1668890.3 2180612.2 1997068.9 2798684.1 2420639.4 2363623.9 2766219.9 454786.7 753602.8 793257 258101.4 1024763.7 1035703.5 2614233.4 2289118.7 2134085.7 2347209.1 2040302.9 1482289.2 2143036.6 1852569.8 1930963 1695685.7 1672294.7 1300338.8 2110050.2 1913813.3 2171668.9 2557311.2 2205019.9 1920933.8 2135352.8 2037966.8 522868.1 295950.1 2444425.5 2390790.6 2174560.8 2322148.3 2389302.9 2370637.1 2945991.6 2564605.9 2425478.1 2284474.5 476667.5 1990838.2 2021278.9 1825063.2 781382.4 2095402.5 1844332.4 2082509.2 1639854.6 1454835.5 1375288.5 1660350.5 2222639.4 181.0005_155.9 C11117;C15607;C20231 5-N-Methyloxaluric acid;3-Oxo-3-ureidopropanoate;Malonuric acid;(Z)-3-Ureidoacrylate peracid;Ureidoperacrylic acid M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 181.0005 155.9 4;4;4 181.0177_51.2 589490.2 415154.8 0 1726173.1 313514.1 406897.4 461908.3 38550.2 333974.1 0 404473.4 294909.2 43694.4 372497.8 280887.7 0 305810.9 274630.4 431971.8 139700.8 283261.4 288390.7 311140.2 0 276979.6 1199093.3 2002377.6 389405.8 420108.3 497147.1 298896.9 324755 331418.8 342454.5 208061.7 400005.1 243981.9 375973.1 430624.7 350531 218468.5 380732.1 381055.2 258901.2 251919 268099.7 76298.6 92565.1 94551 47647.3 0 0 1203701.3 0 379564.6 181741.1 384476.5 270588.1 294205.4 276649.1 311292.1 482637.6 270028.4 378384.3 413332.5 0 419640.2 274740.5 437785.9 149914.9 404234.6 272003.1 365886.3 502293.9 1540057 1949188.4 327835 68635 89501.8 452026.5 236934.3 465365.8 522910.3 314966.3 451780.6 558262.1 87612.6 253231.6 119097.4 442577.1 0 36260.7 229215.3 204369.4 0 329025.1 169508.7 72098.8 89490.1 0 0 0 0 649203 247021.8 389050.4 262252.3 479331.7 650187.2 292761.3 807781.4 375655 546282.6 305461.2 179970.9 148098 430815.7 2067746.8 240570.7 378885.6 412623.4 448551.8 380972.8 0 0 243065.4 211433 436190.6 349399.9 575080.3 437087.7 471778.7 409135 0 283304.7 412705.6 214773.4 171024.2 0 216994.2 399157.3 0 156995.9 165814 0 406358.1 0 0 0 1392234.6 911627.8 165913.8 100364.1 130829.8 149487.3 490934.9 172104.3 467370 0 565511.1 310526.6 204164.4 204895.9 0 390704.3 0 437512 0 299555.6 446442.2 150183.9 330387.5 286351.6 86491.1 932349.1 0 280516.9 259969.8 310996.8 312962.1 0 232668.8 433228.8 190373.8 464310 449923.7 354913.1 251241 370327.7 272289.5 480505.2 338338.4 127852.9 314815.4 258771.3 0 220841.7 0 2065011.5 1178355.7 122508.4 860571.3 350862.5 329449.5 337597.3 0 0 209758.6 278784.3 238721.5 372959.8 297357.5 257571.1 313421.8 229980.6 356876 424555.4 323916 0 0 326274.3 0 165818.9 0 342235 272058.4 283683.3 329433.9 274112.3 289447.6 274986.9 170328.6 0 264440.9 231689.9 299289.1 289905.4 263521.2 231979.9 313942.1 277875.1 249266.5 339610.2 1209950.3 180252.8 2313583.1 0 181.0177_51.2 C14473 1(2H)-Phthalazinone;Phthalazin-1-one;Phthalazone M+Cl Unique NA 181.0177 51.2 4 181.0383_21.2 8516041 2523373.9 1759287.5 1571398.2 7924567.1 7588306.7 9047463.3 6490482.4 8548436 7894278.6 3169516.1 9089126.5 5547960.5 7062192.4 8063941.3 8589076.2 8546944.4 9599885.6 8206331.9 10014599.2 11587789.9 9042147.5 8826844 8500390.7 9007405.9 1537027 1387205.9 6544613.9 9056867.6 5450527.9 9616850.9 7791254.1 6381664.2 5917186.7 8451617.6 7200759.6 7036650.1 8098525.4 8671216.8 5716176.9 7394189.7 9431018.5 7772875.2 8454320.4 7436953.9 8884937 9020302.2 8329196.1 1762855.5 1392246.9 1693781.1 2234164.4 2717902.3 1577970.3 8463911.2 7984645.5 7531506.2 8152675.5 5604297 9034876.5 9537190.9 1994072.7 8960141.4 6854760.2 9874684.8 8482555.9 10066993.7 5450304 6662655.7 9675973.7 5750635 7796871.6 9796835.6 10534211.9 1763426.6 2112065.4 6820903.7 9204442.3 8779403.9 8852140.3 8052184.7 9105372.6 9068536.5 7079185.8 6094717.2 9482353 8719803 8479728 9912291.6 7586753.5 9115897.8 5519522.5 7080375.4 10068985.4 6208741.9 7951260.9 8898779.4 1889007.6 1673845.6 2012730.5 2099279.4 1981386.1 1479914.3 9015286.6 6392144.2 7996401.4 7771093.3 8667223.8 8574490.8 8480861.1 9997731.9 7017142.7 10769197.2 10389430.1 7180073.5 7088352.1 6730379.1 1466530.7 7256383.6 8494372.3 8318168.2 7100815.7 9277272.1 1698475.2 8208607.9 8584098.6 9982339.6 7732523.3 5128648.3 8426021.8 9855249.4 8079703.5 9686723.6 7425837 7684643.8 3654454.2 4254350.7 3524879.2 8414059 7715200.3 9506240.5 8925486.2 7844352.9 8557057.4 10104331.1 8777897.8 2282003.7 2889137.2 2092954.5 3293966.1 2647999.6 2218081.7 8684006.9 2227751.8 9640359.8 3566166.2 7805553.1 3826874.2 6847933.8 6032011.1 7629200 9549412 4767370.9 6964650.7 3033070.8 9483784 8951228.1 6948501.6 6383446.9 8368415.2 6242839.5 8277123.4 7563796.2 3336076.8 2247866.6 6875288.6 8249827.2 9224829.2 8574255.9 10701648.7 10444125.6 9694897.6 5960852 8194435.9 8519443.1 6829982.9 7876132.8 8698238.7 9488625.8 8673400 10662135.3 4733779.8 11084255.7 8642870.1 10023245.7 11402170.6 2750048.9 2232583.8 3780641.9 2335173.7 1464278.6 1698534 8542931.2 5763827.4 10137402.9 8869687.6 10255704.9 8184747.4 8563139.1 5208716.2 8149628.9 8776965 9264255.5 9579272.8 7426918.9 9399027.4 10094167.2 7658083.1 6874761.6 9121162.7 9076959.1 10520274.6 2163358.6 2301186.3 7933536.5 7671891 9286281.9 8110951 6746377.6 8477792.7 8129061.6 8364253.4 8007714.4 6088197.8 5632509.7 6755915.5 9632923.6 8047027.7 4646753.1 8422825.4 6602220.1 9747741.9 8068664.4 690234.8 1195549.5 1958661.9 7317353.4 181.0383_21.2 C00064;C00303;C00819;C05100;C16673 L-Glutamine;L-2-Aminoglutaramic acid;Glutamine;2-Aminoglutaramic acid;D-Glutamine;D-2-Aminoglutaramic acid;3-Ureidoisobutyrate;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N;NA;InChIKey=ZDXPYRJPNDTMRX-GSVOUGTGSA-N;InChIKey=PHENTZNALBMCQD-UHFFFAOYSA-N;NA 181.0383 21.2 2;2;2;2;2 181.0507_32.4 6521659.9 5620291.1 7300351.6 7808417.4 7432521.5 9480083.5 7488410.3 9538310.9 12161987.8 20262996.5 4851168.1 6411356.8 7814825.5 12012795.2 12184891.1 7730896.7 8594953.7 8941323.9 12155410.5 10567883.8 9033211.6 16281310.3 6970892.2 6810899.5 8037098.8 7350487.5 7604280.5 12054864.2 14567996.4 6236389.2 11284940.7 9885947.3 11265067.5 5787976.9 11179037 10658990.1 7937801.5 7936031.9 10769843.7 9026602.8 8372507.7 7544125.2 10795556.1 8878066.4 17976442.1 12400913.9 7963447.9 9034104.7 6868309.1 7891505.9 6219786.4 6727702.1 6736314.6 4514016.2 8210919.7 7741400.4 9204631.4 10858700 9090694 12135063.9 9362561.9 17460790.5 7703894 7088463.6 9561253.3 10844165.6 14288575.5 7928276.8 9136940.5 10782363.5 16992853.9 6903475.1 12091302.6 8134860.7 5425258.8 4930898.4 6255396 8928584.5 10735214.8 7706654.9 13290857.1 5769167 10513780.2 4901176.5 8148431.1 14837616.1 8532079.7 7208916 14265869.9 8847019.6 10415660.9 14217966.9 9389789.4 7325798.8 6055273 9669793.3 10900006.3 7987472.2 8799663.4 5454061.1 7567165.6 7577175.2 6656403.9 9287865.6 4928222.1 3760349.2 12486391.5 9970525.4 7902809.6 11582061.1 13241091 8582652.8 14657291.6 13873169.2 8815966.4 9053033.3 10039970.2 14924362.7 9068102.4 6238023.5 7941126.3 15221388.7 13696433.9 8463928.9 9776857.6 8889038.5 9544869.1 11278341.8 8673817.6 9806097.8 9391694.4 9711097.7 12908119.6 11199215.6 10942032.2 7821770.6 12299427.6 4794341.4 5487234.9 8834614.9 12986045.4 11780317.2 7581890.8 9322843.8 11876762.5 10020223.1 7920143.5 6915013.5 5138727.8 7763959.5 7314560.9 6558978.5 14066976.6 6079935.6 7712438.7 4662033.6 4236612.5 11127269.6 11282377.8 4080479 13774978.4 11399577.6 9495103 8033921.7 11687721.7 10186438.7 7330016.7 10088757.8 7049100.5 4825871 5979999.7 9467928.7 12178098.5 9145283.8 7432244.1 8810837.5 12319420 6123117.8 10619426.3 17339783.1 8460797.1 11521923.5 11346619.2 8578272.7 12255376 12947057.3 8218796.5 5538019.7 7847063.6 6757004.5 12050856.7 9236489.4 13299484.6 13526137 8105842.4 16182275.6 10581063.4 7619378.9 7724935.8 6538864.1 7758140 8031724 10121346.3 13423019 11859874.6 10311370.3 12434345.3 9552392.5 8811815.6 7572436.3 9255879.8 8667716 12985888 13551337.9 7902952.2 5231165.1 8041456.7 8655703.2 10520519.3 12291292.3 7085055.9 12439500 7297509.1 6410393.5 14799724.3 9524478.6 7999501.4 7876245.9 7687927 9654846.5 7689441.9 10082649.3 10776173.6 7226622.2 5031512.7 5315428.1 21634116.5 7663158.7 9330970.1 8143279 7848799.6 16290653.4 6998148.1 7679246.3 7579138.5 8730077.6 8390514.7 181.0507_32.4 C01481;C01481;C01481;C01481;C01481;C01481;C01481;C01481 3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone;(R)-3-(4-Hydroxyphenyl)lactate;3-Methoxy-4-hydroxyphenylglycolaldehyde;3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N 181.0507 32.4 1;1;1;1;1;1;1;1 181.0539_293.5 0 0 0 0 254346.7 1183897.3 222.9 261165.2 498923 13481.8 1098510.8 1327740.6 806870.8 676473.5 816175 877770.2 630352.2 807340.3 1521150 1468967 896245.2 1475004 705937.7 1427795.3 1301850.9 1100766.3 1458239.8 879912 1588732.3 1145395.6 717746.1 650187.9 995078.5 967123.5 724667.6 664547.3 1230311.5 1684613.2 798109.8 905662.6 741881.2 786982.1 1582784.9 1284875.1 1125227.3 1398667.8 1086915.6 1208175 1468865 1160444.3 1189187.3 646431.1 933970.5 1628735.7 884487.7 750092.8 889539.6 885428.1 502415.6 1244191.6 817024.3 721287.4 741500.1 1145259.6 796860.2 1190378.8 789757.4 974538.4 439342.7 1120221.8 873302.5 1003780.6 737689.5 1119334.5 708817 904744.5 816107.4 1569651.6 901948.6 1202860.9 919275.9 581406.5 2267523.9 869967.3 910228.7 759905.8 929498.1 1003283.4 1295957 767160.1 914172.6 1005859.8 721517.2 744704.8 674600 2885140.3 1081317.3 1793151.2 853265.2 930644.8 1528549.9 955454.9 1383485.7 804689.2 1564097.5 1143184.5 1460321.7 1646553 690626 668711.4 535182 997942.6 806180.7 586041.6 807718.5 1298783.5 1173248.6 905493.3 980383.8 1693221 586424.5 891545.4 653962.4 821375.7 1345499.6 1628477.2 1155894.4 1267843.1 637208.7 819373 712158.7 1138550.6 813323.9 1366454.3 587249.6 631409.2 765003.3 2147363.8 808022 827260.7 578181.8 1089939.6 590426.8 770592.4 518772 847380.3 691577 604841.4 761469.8 1629897.3 786167.8 759552.4 685856.8 606938 1007495.2 714884 1443062.7 459780.7 529124 998126.8 705024.3 604184.6 627318.1 1465741.6 347605.5 643914.3 420804.7 772562.6 988628 888928 1220101.2 642964 534559.1 983755.6 1374429.2 973830.2 819582.1 749107.5 1890539.1 1218148.7 1874568.1 844343.6 781215.4 2008899.2 1468646.6 1226286.7 1383246.1 1100734.7 2211137.2 804486.8 671966.5 1317631.2 678651.6 1004862 1095485.5 613478.5 1659053.6 1457838.9 799295 813853.2 840280.5 885221.8 338377.8 1727903.6 836845 1452065.7 1412546.6 940568.5 744460.1 904681.5 1775514 786208.7 1037093.9 819346.4 362720.3 1248294.5 1123619.2 1095993.6 641354.5 872875.2 2418242.9 1408523.2 805231.6 1488287.7 475427.5 1166704.5 719341 869187.4 1369850.2 930392.5 468619.9 856050.8 1343086 548092.9 490134.2 1215087 602894 1919583.2 1567815.3 1555476.8 675703 766189.3 708368 618237.7 1688610.9 827759.6 722746.5 181.0539_293.5 C19230 Diisopropyl sulfate M-H Unique NA 181.0539 293.5 3 181.0604_24.2 0 0 0 0 2409312.3 4579561.3 1875869.1 2920072.4 3695381.2 0 3638447 1747891.9 3824664 0 4788613.8 1267112.9 1420310.2 0 0 0 5928462.9 2614543.8 3215340.5 0 4933464.3 0 0 3028721.8 0 6622313.3 629175.4 0 8394922.5 1388653.1 0 5287246.7 0 2721758.7 2003108.6 0 0 6474513.7 3086443.1 3999730.9 2730797.3 3483989.2 0 0 4541781 7181960.3 0 0 1414429.2 1748967.2 0 0 1843581.1 4590693.3 7952980.2 2242928.7 0 4681799.6 4578750.4 4092829.1 2222174.3 5260169.4 0 4062688 0 4485674.9 0 8715029 0 5692671.6 0 2076704.8 3925133.1 2917754.6 2267639 2585685.7 3213599.3 4176707.4 2903549.7 2866491.4 3728921.2 3098813.7 1064225.1 4023140.2 5419403.1 3945768.7 4960603.6 0 1135134.3 2878577.1 0 3295691.8 0 2262641.8 920377.5 0 0 5847373.3 1077034.1 3811568 0 2037294.4 3417988.1 3742976.5 2612588.8 5488452.5 2323166.7 3529305.2 4551034.7 0 1720352.4 3416158.4 0 2861999.8 4999112.3 2012274.3 2263276.1 3830989.7 3066904.3 3477304.9 8282667.2 7795926.5 0 3833811.7 3146342.3 2652635.7 2471754.8 6901842.5 3772346.9 0 0 3195289.7 7560134.7 3947727.3 2423949.7 1944134.1 2777460.8 0 2306482.9 6221540.1 2172733.5 3240303.1 1514866.8 3548099.1 0 0 2454345.7 0 2450275.6 2869633.7 2035200 2830215.7 2608950.3 2808925.8 3412321.6 0 0 6822422.1 2353095.8 0 0 0 0 0 2387021.7 3146440.1 2558910.7 3235279.2 0 9671669 4614533.6 2599956.6 6717819.2 3421269.3 0 1671967 0 0 8462526.3 0 2000883.9 4340246.7 2939558.5 3670029.1 3009942.8 2362840.9 5089308.7 4028171.9 0 2069242.7 0 2624251.4 0 0 0 0 0 8739857 4018012.1 4067935.9 2868199.3 1717595.3 3434841.7 2998806.3 3135456.6 5004316 3316773.7 1662065.7 0 3351001 2506546.4 2879481.2 2070622.2 5201815.8 5225527.2 0 3257794.3 0 2442671.4 1931976.6 0 5539639.8 2748508.6 3255226.7 2904383.4 3363832.6 2312003.4 0 1904379.8 0 268675.7 3183728.7 5063185.3 3374366.2 10442795.5 4613324.6 2502760.8 3637075.4 4024309.9 0 0 0 0 181.0604_24.2 C00993;C03153;C06442;C10996;C18614;C19929 D-Alanyl-D-alanine;D-Ala-D-Ala;N5-Methyl-L-glutamine;N(gamma)-Acetyldiaminobutyrate;N4-Acetyl-L-24-diaminobutyrate;N4-Acetyl-L-24-diaminobutanoate;Daminozide;Pyridaben;N-alpha-Acetyl-L-24-diaminobutyrate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-2H;M+Na-2H Multiple InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N;NA;NA;NA;NA;NA 181.0604 24.2 4;4;4;4;4;4 181.0637_24.9 36154942.8 20316978.4 24381419.1 25065893.2 38905493.7 22691270 20492534.2 21460990.7 19839111 21714691.4 20174795.1 22654184.5 26701879 23141441.7 20613985.9 21802457.1 24038893.7 21633911.1 18184857 21886734.5 23507393.8 21667372.4 22620710.1 21516922.6 23004770 19114420 19286691.8 22280268.3 22876037.6 20321108 23595660.1 23375483.2 21773206 23264730.5 22581860.4 21229996.7 20894559.3 23563842.9 21524546.2 25515503.1 26665635.5 20872737.8 24015571.2 38830214 34020995.2 29820479.5 40459281.8 42342325.2 21124313.2 20949272.9 37902521.6 30959459.9 20511211.3 14862303.6 18223349.6 21175181.6 26698932.9 29367752.5 29077039.2 18833848.9 24132915.4 15514599.6 24823437.2 20192110.3 17662508.5 25902066.2 26857852.3 32828739.5 31219504.8 19676295.3 16576957.1 21448933.2 26929540.8 27581243 15881028.6 19989607.2 28602659.9 28841257.4 27818171 23151827.9 26655650.7 28731199.5 32934224.4 32303705.4 30508691.3 23030164.4 27876557.5 23203122.1 21785042 26891252.3 25516603.3 26422884.6 29206587.1 27898820.7 29972109.4 24588618 31290351.8 19674552 20270836.6 19665102.1 25470481.9 19728726.8 19648556.9 14895582.9 25886953.2 24612669 26868897.2 27568112.6 26857119.4 24003350.7 24977394.2 23684962.4 22319400.8 26615599.3 25363755.9 30084759.8 25280933.9 25227065.3 22135807.2 24255930 26708274.7 24307354.3 24873258.6 23953326.6 27797762 28077422.3 17473366.9 26146043.3 24931550.3 25750295.8 23207781.1 24712444.8 26964818.2 22790271.1 27948632.2 19054906.8 22170645.5 24018048.4 21983327.1 49233578.3 34156709.4 23415407.2 33201378.3 32014388.9 26679594.9 22899775.7 22422078.6 23981228.9 27142584.3 29322085 27649513.8 22363991.5 15902878.8 16920213.9 20769440.9 6640281.3 29006383.4 26775669.3 35744822.2 28960019.5 23299304.4 30615557 28302709.7 25208940 18814371.7 13492671.9 28759353.1 31309245.5 12930855.6 29615769.3 29306301.6 24399238.9 23008741.6 23511006 19996578.2 25884294.7 28370899.8 18639881.5 19005104.4 27957379.3 24074051.7 26000880.2 23247532.5 32333232.3 29555231.8 25900848.5 24792012 23519169.4 28515456.3 30391150.9 29343655.3 29455031.5 32419395.7 24784961.2 19613182.5 22516255.4 25720480.9 15416506.1 24335894.4 29904043.7 26638933.1 24740259.4 23171723.3 14906131.7 21869567.2 20059477.8 21013481.8 22515114.3 22315214.3 31902551.3 23378886.5 24365872.5 20687722.2 26141845.1 28115153.7 23282031.2 24440091.5 23501314.7 32364090.1 23732744 26173141.1 24864352.7 27586920.9 24503097.3 27915919.3 25892192.4 23370517 25624225.4 31950455.8 31892509.1 26536772.9 25493640.1 25806069.7 30938308.8 0 29560436.3 24436462.7 19259969.9 19801498.6 31811869.6 21944314.9 20854483.9 27377531 22358330.9 22474493.3 30084582.6 28120707.2 181.0637_24.9 C03113 Diisopropyl phosphate M-H Unique NA 181.0637 24.9 3 181.0718_135.5 462228.8 0 0 0 248833.8 327661.1 122789.5 0 326602.6 344645.7 262919.5 218970.2 256084.5 311382.5 0 0 0 0 341558.8 535180.2 466189.8 192877 304854.4 0 218216.2 0 0 301946.4 159618.8 427769.7 231903.7 0 315887.6 341366.5 539771.3 451750.4 0 538543.7 0 44963.6 113714.9 391937.1 0 446062.3 369100.4 0 0 215509.5 229070 323627.5 375264.6 0 93199.6 167088 426294 375017.8 430227.2 513023.8 355195.4 0 577975.1 0 249453.6 268196.5 460366.1 0 0 0 538104 0 311072.4 231650.3 125986 480254.3 236751.8 259653.4 0 0 454590.1 0 179688.6 177526.2 254035 376075.4 184888.3 286187.5 243178.8 296986.1 133306.3 454419.2 0 266667 231953.7 256956.3 0 433237.3 397868.8 281085.1 330039.1 318978.9 275056.3 263665.1 165604.7 550962.5 0 0 250638.5 280807.4 329964.2 324030.1 498770.9 396463.1 204869 0 470256.8 384330.5 0 179007.3 348757 367128.9 64704.3 90826.8 295004.1 234674.4 0 336993.1 224370.2 0 201803.2 399991.8 350053 439659.6 264404.8 528659 195192.7 246744.1 274065.4 306494.9 264799.7 511952.6 195397.7 607798.3 501686.4 230055.7 384590.7 0 245769.6 283426.7 283992.2 564939.1 281940.2 245523.9 596580.1 263473.9 290953.1 344756.4 373107.7 141023.2 279123 304030.3 446845.7 295619.4 0 0 388646.1 366620.8 170152.6 0 324359.2 92412.3 538966.3 264978.9 238928.2 303648.6 309471.5 0 217208 0 454165.9 278056.1 0 0 475357.5 0 181568.6 346160 545240.2 166675.7 221570.4 305805.6 145018.2 245101.7 0 286200.7 0 267971.2 0 0 406570 324452.4 0 335281.5 425968.9 217407.4 271550.7 24260.8 244704.7 316920.6 230649.4 238123 377164.8 0 264762.5 311068.8 522939.3 211474.4 0 201272.2 283907.8 0 445038.7 117562.2 498608.2 169818.1 0 0 284291.9 381922.3 594167.7 264049.4 328922.5 424644.6 268162.8 359683.5 147305.5 225470.2 493283.6 0 497343.8 239245.6 289130.5 0 284652.4 365198.6 344871.4 492605.9 0 181.0718_135.5 C00392;C00794;C01489;C01507;C01697;C01722;C08290 Mannitol;D-Mannitol;D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol;D-Iditol;L-Iditol;Galactitol;Dulcitol;Dulcose;L-Glucitol;L-Sorbitol;D-Gulitol;Lathyrine;L-Lathyrine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N;NA;InChIKey=FBPFZTCFMRRESA-UNTFVMJOSA-N;InChIKey=FBPFZTCFMRRESA-GUCUJZIJSA-N;NA;NA 181.0718 135.5 3;3;3;3;3;3;3 181.0871_52.6 2089397.1 1730473.1 2469243.3 1742063 1082526.5 1579279.5 1364562 595303 1413973.3 2049610.7 4105063.9 408471.8 998442.7 822266.6 0 1044381.1 981400.1 3115276.4 2505638.7 1216542.1 1111857.9 1213866.4 1329989.2 2490979.2 1105403.5 1462610.7 1790835.5 2152277.6 1274383.2 3717296.2 833557.6 1376699.9 2536379.1 1086809.8 1497638.3 2237283.6 2302821.1 1189272.2 1462745.5 1177166.7 1296374.9 899002.4 899121.6 1101246.6 2219488 1804763.3 1121751.7 1216275.5 1553102.7 2279632.3 3381094.4 1610542.2 259112 338740 2642670.2 1789665.7 654901.2 624104.1 1877214.8 2471072.5 2260702.2 3079802.9 2412169.6 3142155.1 1825977.6 1856190.9 1915804.7 956838.2 1815136.7 1074768.7 2527165.2 696774.2 1419705.7 1047486.1 3796120.4 2025392.6 656629.3 634533 1594077.1 1814428.7 2177500.9 2461164.5 1255909.4 1220397 1791444.9 1471612.6 1377361.8 871135.3 1771621.4 1049665.6 791284.9 2009316.9 1464751.3 0 1274871.6 1032486.9 936154.3 2875949.5 1781903.5 2406729.2 2488943.8 1967942.3 677948.7 1684183.3 1635560.1 1967018.6 1976609.8 1524945.4 712568.5 1841301 1735252 1168525.5 1736083.6 1150336 2311650.1 1307011.5 2267833.8 2898013.4 1900305.6 1425865.6 1077835.1 2836823.3 1144107.3 258102.8 0 1034516.9 1829169.5 1169648.6 1506824.7 1654529 489738 1369248.2 2341655.8 2052466.7 614662.9 1753557.1 1630264.8 328855.7 1677176 950786 1892386.9 3048723.9 1258424.8 1321049.3 2221631.7 1060121.1 3596330.2 2968819.3 3156657.7 1970347.2 2119305.4 993911 1400249.2 721310.5 1897466.2 620664.4 3582972.7 2349093 1861677.5 982565 760596.2 2056888.1 1306427.7 1248920.4 1664227.4 2254804.9 1783812.3 946709 1944791.3 3596365 1603015.5 434185.6 44701.1 1491970.2 1685120.8 1429807.9 1081246.4 1076097.6 1753636.7 2788732.2 1795569.4 2286745.6 810812.5 754025.2 1156181.4 2301429.2 2038227.8 722365.7 891204.1 733723 1886195.9 1947411.1 1390606.9 1597074.8 2111580.1 2500778.2 3335218.9 2424833.6 2291463.1 2767542.2 2771686.2 2115331.9 680165.2 2673048.7 862099.1 1397570.2 628273 554697.3 1252382.5 2363496.3 2543792.1 2988773.5 2406510.2 987267.3 1857386 749825.6 1549768.9 908126 1440509.6 1078211.5 1438013.4 787232.9 2572528.1 3372641.2 1707213.7 1598450.8 2036553.2 1635721.6 2406123.8 1057688.1 1482903 929012.6 1502746.3 2293749.3 811928.2 921148.8 1620225.4 1712615.8 2670090.1 944762.4 723787.1 794432.2 1149152.1 1958673.8 1168397.4 2847908.8 2050998.7 181.0871_52.6 C02952;C06070;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;2-Oxo-delta3-455-trimethylcyclopentenylacetate;2-Oxo-delta3-455-trimethylcyclopentenylacetic acid;Dihydroconiferyl alcohol;4-Hydroxy-3-methoxy-benzenepropanol;345-Trimethoxytoluene;245-Trimethoxytoluene;(-)-Asarinol B;Bis(23-epoxycyclopentyl)ether;(1R)-223-Trimethyl-5-oxocyclopent-3-enylacetate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 181.0871 52.6 3;3;3;3;3;3;3;3;3 181.1064_43.4 0 0 0 0 0 216091.6 718781.3 203335.8 431355.7 413882.5 252214.8 2423817.7 562260.1 740210 0 0 720391.2 593893.7 2367655.8 0 1604024 548417.5 579032.3 0 798356.1 0 0 1247731.1 1993931.4 220953.5 0 217691.1 347549.3 272561.4 1021365.7 321508.2 0 526311.3 710244.8 679489.7 1394195.8 386799.8 940237.1 679465.4 457124.9 306131.2 0 346828.5 0 1967476.6 0 0 0 0 0 336570.1 231016.6 309207.1 1003017.2 0 490777.1 0 0 0 559470.5 0 679988 0 1278314.2 150913 0 1945001.3 0 0 0 0 1524713.7 0 235927.7 0 1139877.7 0 1153584.8 0 133049.6 588691.3 104620 736342.1 0 481557.4 0 1131292.9 0 0 0 582090.4 0 0 2325591.4 0 3284068.3 0 0 386766.1 0 0 0 462330.9 264267.6 0 1006129.8 366223.2 468183.4 0 0 602186.7 395248.9 0 474729.8 0 0 540044.5 0 0 1534064.4 669649.5 0 0 962825 0 728065.4 421378.1 1014127.1 1144131.7 822141.9 0 236577.2 0 0 484314.4 0 0 0 775589.2 0 0 0 411437.7 0 0 2299465.8 0 93426.9 845550.9 297703.8 0 0 218719.4 1087230.7 649215.9 0 294586.1 0 0 1586205.7 0 0 764243.7 211256.7 0 0 876328 0 0 470106.7 0 0 568953.7 1449022 1554736 0 0 416278.5 0 497614.2 160952.7 1052885.2 346354.8 0 0 1518077.2 0 0 598641.6 0 1428894.2 0 0 0 2295130.6 0 0 0 1308875.6 0 0 1038058.7 190135.6 0 0 933379.2 998041.1 0 0 357210.4 896129.8 0 1189795.2 0 0 0 977077.2 0 0 0 1512385.1 107989.9 989262.1 0 937598.7 0 814216.4 0 0 0 250653.2 277649.4 1240371.1 0 212227.7 258322.5 0 19580.2 36702.4 0 0 0 181.1064_43.4 - - - - - 181.1064 43.4 4 181.1234_84.5 0 0 0 0 0 120241.8 241595.7 105408.9 391538.3 398366.1 423485.1 114734.2 137890.1 51493.8 0 0 208378.7 0 307690.7 109369.7 242952.4 259151.3 197811.3 0 187100.3 0 0 487089.3 244899.8 479778.2 226762.8 163305.1 297309.5 249464.4 178882.8 231900.1 288478.6 251005.2 38845.9 277404.3 218160.5 215662.1 305502.8 137020.5 334477.1 227314.6 0 0 0 243783.1 0 0 0 0 0 250431 152496.7 241441.4 275577.6 165871.5 323924.8 0 0 0 154832.9 380589.3 73654.6 0 263701.4 449472.3 0 279137.4 0 224051.2 0 0 126469.5 0 100508 256665.9 320095.1 285151 352179.1 0 285213.8 0 356494.7 168608.2 158842.1 331946.9 0 250465.1 0 0 0 44829.6 0 0 66353 0 211944 0 0 230436.2 345353.2 352359.2 289329.3 66307.6 370256.8 0 0 256709.5 332803.2 141320.7 330087.1 205068 344645.9 139929.1 175423.6 282596.3 0 197183.9 222403.9 128602.1 0 287712.6 318485.1 0 146970.1 265835.7 117500.4 479211.8 276792.1 325661.1 96335.1 427624.8 262721.9 0 344472.6 254993.3 168463 0 99742.3 87206.7 307396.5 294420.8 182747.3 219734.8 0 172772.6 0 0 222766.5 107966.5 533222.5 220077.3 107098.8 204853.9 130265.4 221014.2 0 136661.5 460245.3 0 285958.4 470140.8 350086.9 0 151651.3 0 295947.8 105803.2 126983.4 0 0 195612.3 294596.2 179458 333508.7 185039.8 0 274756 283758.5 201153.5 169095.6 163482.6 384983.1 125553.1 238074 0 102228.2 0 264675.3 270491.5 358486.4 120364.5 0 0 249115.5 0 0 0 279521.2 229777.7 0 0 0 212329.2 411506.9 0 110074.1 110180.8 0 289205.4 137673.4 291076.8 455483.1 202726.4 0 224111.2 0 301616.3 0 0 0 268221.9 450379.3 0 279331.8 0 223419.4 84075.8 208134.2 120625.6 0 335944.1 151860.5 0 0 303335 107287.1 203569.8 92878.7 0 0 0 0 181.1234_84.5 C12294;C14113 Geranyl formate;Decahydro-2-naphthoic acid;Decahydro-2-naphthalenecarboxylic acid M-H;M-H Multiple InChIKey=FQMZVFJYMPNUCT-XFFZJAGNSA-N;NA 181.1234 84.5 3;3 181.8375_39.2 1708194.1 0 0 0 552774.5 541429.4 591701.9 615053.9 545998.5 367578.4 938464.9 624495.1 434745.8 2323357.5 1794956.4 566846.5 3440966.3 947550.7 1749365.3 1627094 805279.3 1246707 430000.8 1043541.9 1152603 0 0 758092.1 1840576.6 422993.2 1753276.2 700205.1 356109.3 944618.7 1809010.7 509991.2 1123168.1 417788.3 528092.9 436411.3 1337761.2 0 1666348.2 1921842.3 1023222.6 1863938 400586.1 375539 0 0 0 0 0 0 385931.9 544715.3 715691 192144.5 1290895.5 825827.8 1155381.6 1087528.1 1351814.4 288923.5 1713272.4 815498.6 1848419.9 243603.3 2562805.8 1475639.6 405755.6 977201.9 1222431 2674049.8 0 0 888230.2 1576515.8 498272.9 1396227.5 667524.6 1459640.5 527931.3 175386.6 1551452.2 1675391.5 892934.9 280907.5 729783.4 168337.1 2415080 877131.2 291413.8 2386387.6 508820.9 1448364.8 1562176.9 0 0 0 0 0 0 1737854.2 1042261.2 939963.6 659719.9 1004238.4 1711715.3 2711640.4 1737989.8 2609053.3 2725913.3 867721.8 630039.6 1894119.8 662368.2 648085.9 846177.8 1126306.2 548109.9 611987 735045.3 0 990659.4 1303024.3 708792.2 770668.5 686890 580235.9 1167789.1 1129620.8 932105.2 0 436770.2 697488.8 661452.4 0 443824.4 1121001.4 593908.2 1187719.2 634166.3 523306.6 646180.8 983070.8 0 0 0 0 0 0 740639.3 1074580.4 343403.6 679535.6 1100836 728489.1 1119492.4 278183.1 816033.6 554583.2 1036204.6 504964.4 1015679.5 1541401.2 1022928.6 793760.7 1200864.7 948145.7 589381.6 530935.7 503760.3 0 0 1033558.1 571185.7 2146372.5 2181742.2 721371.4 626949.5 389340.2 1295817 460042.5 1048383.4 397256.1 1972904.8 1282376.1 1461845.5 1274220.6 1587946.8 2866066.8 2249935.6 1277981.1 1323985.8 1128061 0 0 0 0 0 0 1747194 481561.2 1064331.4 711826.9 1711391.7 400775.3 2141490.9 581277.8 2146899.7 2212926.9 1212510.2 1312285.8 1132567.9 915032.7 3763321.8 286175.4 415819.2 1997669 591615.8 1521286.1 0 0 933916.4 988946.9 690205.5 740912.1 490932.6 450045.9 1059405.1 754921.2 563206.1 510398.2 445008.2 508927.2 1663366.2 1490918.5 519081.4 549313.1 1537116.4 1357269.5 586230.2 0 0 0 458591.8 181.8375_39.2 - - - - - 181.8375 39.2 4 181.9377_36.2 895810.6 0 0 0 2412037.5 2254269.8 0 3280606.9 1096013.9 1555532.4 0 0 2092618.6 1158026.6 0 867447.9 4094329.1 2511211.6 1558352 961769.1 786426.5 1877619.1 1445673.9 2883220.1 457411.6 0 0 0 1607273.4 2893092.2 0 4328942.4 2822161.1 1470092.8 1689723.7 2018659.8 0 807617.1 0 0 0 0 0 0 1286697.4 2540000.1 0 3350910.5 0 0 0 0 0 0 0 1874780 0 954935.8 4574584.2 4081049.3 1880752.1 1119392.5 3355727 2179616.1 1548275.2 1442329.4 3226348.5 1120983.5 2312346.6 1635812.4 2596717.6 1025077.9 3523719 1851714.6 0 0 797378.1 1753469.9 5264158.1 2034601.3 1290792.3 892379.1 1254908.2 907692.3 0 3189514.6 713531.1 1079355.6 3512133.5 746327.8 0 0 1289200.4 0 0 2547284.3 1099074.9 0 0 0 0 0 0 1292492.2 4040955.8 0 0 2612500.7 2738730.1 1109390 1950388.7 4020282.3 3464173.5 2068851.6 4737661.3 1175961.7 3554219.4 1461782 858850.4 2282498.9 1153586.1 1492903.8 2153765.8 0 1247216.8 1149257.2 362067.6 0 2132309.9 2134888.7 1180025.8 1210366 1207549.5 2317817.3 911029.8 3808234.4 1230297.1 440662.8 1428786.6 972523.8 0 2601871.1 4173914.9 2503322.4 1725966.1 2125682.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1414931.4 1930460.5 0 535542.1 0 0 689756.1 1034438.7 2637752.9 975345.9 0 835189.1 0 0 0 1921524.6 0 1678291.6 1892969.9 2101898.1 992629.9 3004136.2 1253914.8 3005407.2 3891761.8 3377887.8 1777745.6 5138437.8 2384262.9 1999110.7 657754.5 4442409.3 2923833.3 1546817.2 2977587.6 1354769.9 885742.5 0 0 0 0 0 0 1324019 3101504.1 2634531.3 1832706 1212960.3 2342203.6 2353700.5 0 1901470.1 2078325.4 1286636.5 800589.4 2682594.3 2804323.7 2449711.5 1548618.7 1075217.9 3276962.1 0 1979275.9 0 0 5983470.9 2926461.2 2423087.2 2002640.4 730786 3910462 1110232.9 0 786463 494061.8 2862127.1 437865.2 944712.5 2174213.5 3166171.9 2186342.9 2077493.6 218260.4 2486944.1 0 0 0 568846.2 181.9377_36.2 - - - - - 181.9377 36.2 4 181.9661_21.7 4401572.3 6168821.5 1430691.1 2303470.7 2324434.7 3289056 12300405 4911450.3 2586859.7 3704973.2 3309108.1 2768250.5 2362533.5 3223811.9 10095520.3 2409099.7 1854168.9 2891745.1 3252261.8 2759528.9 2734996.9 1920706.8 5542507.7 2994410.9 2524514.6 1169510.6 2027453.1 6719027.4 1902856.7 2693513.7 1131055.9 4159904.1 2448355.2 3656867.3 3032442.4 3304508.2 1747658.1 2397761.2 2507010.3 2690142.1 1021414.7 4640031.2 5498730.1 4045189.2 3027419.8 4051171.4 4968691.1 2798888.9 1574955.8 1689394.9 5917358.8 7570817.9 2414089.7 2457750.7 11284585 5084088.3 1733830.4 2970560.5 5535164.5 3128438.5 2049071.6 7139561.3 3802547.3 1874279.3 1301274.2 2721351.8 2420619.4 2061544.4 4100350.2 2963004.8 3564798.2 5216989.8 1832833.9 3192521.5 3565877 2340702.9 5960887.9 4009000.2 2739776.4 2052052.4 2664562.3 2581990.7 4597757.7 1824791.8 4888608.1 3433157.8 1810971.9 4239061.4 7759950.3 1993318.7 604286.9 2713183.1 1916908.8 2103949.3 1079213.9 1413100.6 3362016.9 939232.1 4844096.9 6538877.8 7202084.3 2604113.6 4845627.9 1956285.5 2729471.1 2345458.1 4694371.7 2672990.3 9552569 2362405.5 5791305.9 2841125.9 6092314.4 5761705.1 3663407.1 4643605.5 2788975.8 3964671.4 3795298.7 1855187.1 2957964.3 2974405.3 2532543.2 1002694.5 2388598.9 3249805.5 1469983.9 1955066.8 4351812.1 6550204.2 7502668.2 1966796.9 1833312.5 2617934.3 2583796.5 2541438.7 7097839.2 740969.8 2240952.9 1335413.4 2564716.5 3949584.8 1837286 1676390.4 2852599.5 2562788.6 1742994.1 2369160.2 9265163.4 5818232.5 2651056.1 2991054.5 1320310 4868434.3 1899329.7 3020197.7 5747165.5 391079.8 1422719 2300368.4 4588419.4 1891949.4 3386821.8 1328346.9 7094070.5 2559563.7 1468807.7 2929330.1 6601090 822690.3 173389.1 2397071.9 4209897.5 1676726.9 7073683.6 1382411 4088514.1 4236979.9 1265981.4 2908639.2 3051826.1 2797375.8 3218784.8 3522938.4 2759097 1713851.8 5996106.4 2610025 2070346.5 1804933.6 3354185.4 6265270.4 8792723.9 3845139.9 3229016.7 2617020.4 5029312.8 6735187.5 7543024.5 8856745.3 4077419.7 4597454.9 2610444.4 4154489.2 6561683.1 2998814.6 3448745.9 2908036.2 2346095.5 8146818 2499184.8 3856849 2503617.4 3403504.9 2077869.9 2977840.1 2192424.4 5803641.8 2507494.6 2580900.3 4195709 3463874.9 4059464.1 780598.7 5902691.4 2189457.9 4407955.7 3648890.6 1767523.5 2822732.7 925643.8 3965674.6 1817162.8 3337004.2 5800752.6 1600327.4 3467523.1 3587747.9 5532430 1848192.7 1341504.8 2503354.6 2220082.6 1429784.6 0 8819288.6 2253877.9 181.9661_21.7 - - - - - 181.9661 21.7 4 181.9741_59.5 0 0 0 0 0 0 0 0 0 0 3435846.9 818511 0 0 2062268.6 0 0 0 0 0 0 9683280.8 414037 7529965.8 0 0 0 2258258.1 0 0 0 0 0 3854134.6 0 880086.5 0 1815577.7 1019283.4 0 0 0 0 0 0 1261800.9 0 0 0 0 0 0 0 0 0 0 0 0 3082399.5 0 0 6523960.5 223408 0 9410608.1 0 0 5438615.2 1081642.7 4435854.5 0 2132060.7 0 0 0 0 1999865.3 0 0 0 5367773.2 0 0 0 0 0 0 0 0 0 11832798.8 0 8098860.1 249203.7 0 0 0 0 0 0 0 0 0 0 0 0 0 725364.5 0 0 1266893.6 0 0 0 0 352195.7 0 2093018.8 0 0 0 0 0 0 0 0 0 2485277.9 0 0 11013899.5 0 0 0 0 6617163 2936773.4 0 0 0 0 0 0 903005 0 0 0 0 0 0 0 0 0 4446262.5 1202520.9 0 0 0 0 0 0 0 1371230.5 0 1726001.8 0 0 0 646552.7 0 957166.4 8010281.8 0 0 0 0 0 6662723.8 0 0 0 0 0 0 0 0 1248635.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2432552.4 1663218.6 0 0 10148626 0 2585139.5 0 0 0 0 0 4299526.4 165159 10887077.9 0 0 0 0 0 0 0 0 2810333.8 0 0 0 0 0 280093.3 2372717 0 0 0 45670 0 0 0 0 0 0 0 0 0 181.9741_59.5 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M-H;M-H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 181.9741 59.5 3;3 181.9765_174.5 830362.7 265060.3 462579.5 399492 592481.1 666100.4 624490.2 586818.4 635861.6 383676.9 688257.7 598349.5 537770.1 511612.3 624035.1 634783.8 604183.5 576311.1 468011.7 602332.9 610546.2 598930.6 605756 561889.6 604576.9 507656.5 391104.6 370161.2 648382.8 502173.5 557514.5 610201.6 584845 546133.9 609999.1 639976.2 606692.1 522255.3 598375.1 539439.8 794792.6 720998.7 742837.8 749362.6 464683.5 801845.6 669156.9 678368.3 602985.2 548461.5 473570.7 310667.5 399354.8 455721.9 722553.8 582201.7 597215.4 653179.6 662294.9 703556.1 633398.5 636823.8 634741.1 568083.5 584296.3 540603.6 664537.4 621411.1 655944.7 683557.8 457578.7 751871.4 659071.1 684179.1 431596.6 337452 444803.3 712292.8 446647.9 690363.3 642311.6 741389.2 678190.2 584338.3 686970.1 482990.2 627989 659608.8 639395 590478.4 636591.4 667753.6 498963.5 666012.8 662317.8 589576.6 485371.4 485887.1 463989.3 305534.8 752945.6 420018.9 315060.6 555918.3 742181 650111.6 708288.2 674024.8 622872.9 560612.8 748966.6 563134.5 605564.3 534092.3 702658.5 735172.5 527761.1 689071.2 575078.6 707818.5 365529.4 506200.9 571797.6 297366 535176 679645 484996.7 538400.9 671687.1 728049.4 544344.6 341861.9 608431.6 606903 572504.4 636226 531950.7 557147.9 652499.4 528362.3 545727.6 562193.2 635258.3 672511 449122.6 521015.8 394979.7 494551.6 601514.4 287515.7 445250.2 538006.7 677247.6 680146.5 627203 702180.2 511934 670420.5 614401.7 573039.6 645034.8 664797 396294 685870.7 388418 315430.8 668680.1 464843.5 330107.6 611175.1 509251.1 682843.7 654732.4 423910.5 520953.2 611642.4 678699.5 609272.9 592350.7 443816 508751.5 660888.8 616806.6 681957.7 657243.5 595623.5 749907 570782.2 633021.3 446088.2 669230.7 612555.1 621541.3 644641.1 702403 759099.8 561726.6 608426.9 675620.1 377509.8 395327.8 476430.5 580996.6 385616.6 479658.9 492844.2 614277.6 745696 739676.1 692398.7 740951.5 707258.3 616887.2 688634.1 609265.3 407067.2 689040.8 544167.5 710894 619924.2 724111.8 720810.1 524197.6 437151.3 694694.7 750504.8 592718.4 663475.8 577789.5 480437 463294.1 704494.9 509448.8 651963.7 514155.4 449830.8 608787.3 625871.4 604916.1 645362.1 606047.9 623141.3 697106.5 409215.1 378524 470556.5 703581.7 181.9765_174.5 - - - - - 181.9765 174.5 4 181.9927_193.7 4234092.1 1146038.2 910541.8 862999.5 1012589.3 1056225.7 1091109.2 962391.8 995410.1 941022.2 905690.6 1084903.1 1077082.7 1095501 1103516.7 970136.9 1205360.8 993337.8 901138.5 974635.3 1014196.7 978440.9 1115505.6 986931.5 967310.4 844692.1 846444.8 897139 1010074.1 904037.9 1027410.1 877684.1 894973 1020901 928701.4 893400.9 920435.7 930485.9 1055841.8 1077848.8 1216510.4 1184434.8 1171005.8 1097614.4 1089563 1070796.6 1036743.7 1122091.8 807350.3 829748.6 728208.8 332956.1 342580.9 300638.6 1110152.4 1159995.4 1214105.6 1142795.8 1460303.5 1264271.4 941192.4 636097.3 861825.6 750534.1 735278.3 855094.2 904658.4 1149055.2 1045196.9 822339.2 521938 952593.4 1075108.7 1601334.4 558478.5 564162 1432643.5 1755126.3 1499422.3 1681971.2 923276.1 1367363.4 1147381.7 1751897.5 1337411.6 1564427.9 1240039 1524448.5 1215817.8 1446743.3 967738.7 873868.2 1098906 1421805.4 1507361.1 1046226.4 998113.6 495486.6 443620.4 329229 541851.7 556534 496251.2 1202298.2 1236396.7 1460720.2 1471659.9 1352946.4 1225786.6 974869 1290529.2 851267.4 1053158.2 1018283.8 727395.9 1375495.4 888026.3 943589.5 1140980.8 1328980.5 1362693 854022.3 982460.5 625909.2 1074040.9 1073662.2 1705774.7 1111422.2 1161719.8 1191532 1397910 905766.7 1072258.3 764638 1137748.3 833760.2 1224055 1868182.1 1071946.8 1236145.5 1125344.4 878111.3 1097245.8 967195.4 914318.2 609702.8 130603.7 125856.7 286317.4 235770 397424.1 511207.2 1270459.7 1287948.1 1885371.3 1409348.9 1600196.5 1622258.1 1632164.3 1032070.1 1394230 1210137.8 1147284.5 1181981.1 752914 1400080 1152723 1184622.4 600075 925039.5 1281307.8 1085819.4 1231835.3 620010 757802.8 578465.8 790374.4 1013987.6 1080783.4 674934.3 690133.4 1279733.9 1362054.2 1065746.2 1239037.9 1437946.7 1031484.8 1227406.3 1148161.7 1162397.4 1149237.2 1402438.2 1126605.2 1066128 972779.8 1089447.8 334177.9 470732.5 267591.5 242827.7 322322 325210.8 551270.9 564484.8 522974.8 477359.1 519923.4 1794245.7 1682448.7 1790603.6 1606816.6 1732756.3 2239479.1 1436319 1612415.6 1596515.1 1384534.5 1540280.9 1342036.6 1427197.5 1238908 1448681.7 862170 858601.5 1125363.7 1249126.3 868815.4 1102007.8 1210611.2 1110625.4 1147560.9 1195050.8 921699.8 1063928.9 1182952.2 1025142.4 1230513.5 988062.5 810391.9 791477.6 893103 692422.9 838667.8 666201.9 601357.6 502026.8 725643.8 181.9927_193.7 C12283 Saccharin M-H Unique InChIKey=CVHZOJJKTDOEJC-UHFFFAOYSA-N 181.9927 193.7 3 182.0096_137.8 169217.7 278427.4 294381.6 338128.7 168718.7 191388.7 213375.6 264719.7 188211.7 200953.3 284021.4 237960.9 247493.2 421592.2 413952.1 283147.4 374643.4 274115.3 333100.7 402303.7 249715 321949.4 279862.9 199528.4 355559.6 268745.1 362028.8 266705.9 670874.6 318853.3 165060.8 289876.9 384057.8 230691.7 219136.5 318455.1 377999 155530.3 195947.2 467913 329985.9 340782 381000 272478.3 293436.4 378117.3 180999 235956.8 365506.8 329449.3 356483.1 299677.6 450001.5 321527.7 206384.1 287875.9 161737.7 205559.2 251082 282655.6 355917.1 427558.3 341450.8 254982.7 436420.5 382155.6 262572.9 239993 260773.1 435105.3 242814.4 254523 271412.7 303037.7 247156.6 355844.8 173840.7 313213.9 194249 492054.2 171877 185095.5 348356.7 110120.9 247578 215652.7 264059.8 363644 398853.1 247812.7 354566.5 207500.7 198007 343314.4 336418.2 236709.2 519672.6 271165.3 406264.9 415475.7 398422.8 285707.4 180150.1 119512.2 359907.2 283295 295758.4 487333 251258.3 440334.7 305850.7 161532.8 242375.5 220933.4 200217.9 420951.9 387167.2 209557.5 397683.3 392861.4 267406.6 355571.3 270080.7 270661.4 269501.4 397435.7 167867 345193.6 355159.4 485823.3 222828 285488.3 379278.1 262532.5 171512.3 310198.9 138645 218765.3 273622.3 433320.5 227802.1 302646.6 393332.2 224718.6 263297.9 353827.7 298098.6 218492.5 363161.3 436966.2 248154.8 246697 200062.3 254520.2 370864.5 143578.2 273540.6 254381.9 177578.4 343239.3 475895.5 400513.9 258425 227854.6 466275.2 346969 293326.6 382262.3 185179.2 181081.6 395319.7 428521.8 280371.6 303548.9 243917.3 376889.1 351070.2 263593 250626.1 270861.3 338845.8 278198.5 276935.8 167887.2 258253.2 198882.5 302081.5 212903.8 306550.8 206423.8 432849.5 341975.2 501133.9 280916.4 474251.7 328744.1 233946.3 95736 293186.6 275450.8 291051.6 192599.9 356455.9 443324.6 308357.4 260480.6 291768.7 225662.1 150646.3 247000.4 224599.2 223475.3 245864.8 150417.5 137102.6 358859.4 230703.9 282810.9 365791 323988.8 348349.5 240410.9 258382.4 408761.1 370712.2 483204.4 289783.6 386459.7 339215.5 365699.3 315438.1 388750.1 384266 407130.7 219744.6 394471.8 238381.5 254235.8 263885.4 162486 140187 182057.3 439173.8 251886.2 490829.4 469560.2 245817.5 182.0096_137.8 C19789 5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M-H Unique NA 182.0096 137.8 3 182.0226_19.1 0 236772.4 2300923.1 0 888092.2 0 0 0 0 0 0 0 0 0 0 0 0 0 116652.5 0 0 0 0 676295.6 0 142761.9 155232.4 124583.5 0 122543.2 0 0 284247 0 0 115385.5 352767.9 0 0 0 0 0 0 0 0 0 255426 0 128185.6 133546.8 277253.7 1682395.9 0 0 0 0 0 0 784726.4 34573.9 1269770.3 540337 437147.9 103875.9 52891.5 1096481.6 0 7980.4 145782.1 1690464.1 397303.2 0 570345.6 0 0 0 318162.5 692845.3 70489.8 0 218438.6 58057.8 122301.3 11725.8 90716.2 481283.6 745483.2 77638.9 26931.4 13223.3 0 102207.3 34015 0 0 792686.1 9115.1 197365.1 243150.4 380588.9 283687 2354349.2 213508.1 0 84590.5 90718.1 89656.3 68041.8 483894 99817.2 599.4 69321.2 1028648.6 0 294718.6 0 84255.4 185187.1 682064 19140.4 43836.6 251187.9 902850.3 205974.4 64721.8 56006.2 0 0 168342.8 878018.1 0 174900 0 50281.9 0 126731.7 0 0 0 0 925536.3 0 823808.5 0 516715.1 121014.4 397824.3 0 0 2541075.2 771612.3 0 0 0 0 0 590555.2 0 0 0 0 0 308439.9 0 1339529.7 0 0 0 95825.1 70239.2 70372.9 222653.4 0 110642.7 90231.8 80094.5 132890.9 329899.8 757398.5 0 100485.5 0 0 106185.1 93991.6 71110.8 115635.3 314438.9 772676.3 458886.4 0 93273.2 69688 0 0 0 208969.3 241704 308233 439489 846865.7 1218150.2 465272.3 90652.9 105363.3 24546.3 78069.3 301025.8 1891267.7 223968.5 104924.3 50568.3 655180.6 1320722.6 191979 85586.6 0 81029.2 0 87499.8 0 60211.8 1023473.6 72086 95863.8 143125.8 136041.3 170254.8 0 0 0 177429.1 0 0 0 1746636.2 0 90131.7 169847.2 0 36425 0 0 137981 125441.1 337906 453603.1 182.0226_19.1 C04734;C05637;C05639;C06330;C06342;C11503;C16716;C19837 1-(5-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide;5-Phosphoribosyl-5-formamido-4-imidazolecarboxamide;5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide;5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;FAICAR;48-Dihydroxyquinoline;Quinoline-48-diol;46-Dihydroxyquinoline;Quinoline-46-diol;Quinoline-34-diol;34-Dihydroxyquinoline;Quinolin-28-diol;3-Hydroxy-1H-quinolin-4-one;4-Hydroxy-2-quinolone;4-Hydroxy-2(1H)-quinolone;24-Dihydroxyquinoline;Indole-3-carboxylate;Indole-3-carboxylic acid M-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=ABCOOORLYAOBOZ-KQYNXXCUSA-N;NA;InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N 182.0226 19.1 4;4;4;4;4;4;4;4 182.0321_30.4 4252019.2 4685173.8 3620295.7 3420218.8 7371442.6 5272559.7 3691839.1 5616712.3 4222672.9 7753664.8 3354073.5 6960417.5 5931774.3 4848124.4 4454081.5 3319835.5 5881172.8 7404214.2 5149235.2 5921555.6 7132813.1 6741086.9 3931934.9 5928966.2 4151379.2 4126149.7 3837191.5 5249088.9 10977784.1 4385292.2 6015514.3 7655707.4 3896690.5 6046132.8 5875190.6 3809380.6 4111503.3 3731240.5 5410702.3 5734732.8 2898878 5243037.2 4051803.2 4645212.3 7515230.5 5520750.2 5939011.2 5931813.9 3849081.8 3439970.6 6009472.6 3875240.4 1851841.4 1227911 5926923.7 5172419.7 5082979 5114769.1 5745055.9 6130350.1 7670388.1 8028656.4 6034140.3 5612607.2 7133185.1 5983338.6 4776900.6 5184746.6 7780751.2 7136914.6 6655230.5 4656416.8 5203251.1 4509824.7 3028564.9 2607699.6 5504219.8 8098821.7 7837420.3 5352718.5 7326720.3 6676856.4 8818888.2 3604766.1 4921761.6 4060920.4 4830859.9 5829609.7 6096107.3 4173094.8 4399257.7 5033407.3 3360924.9 3780510.9 3215627.8 6104329.4 4930888.7 4155034.2 4229455 3893949.5 4385489.1 3884511.6 3555252.4 5594388.8 6509638.5 5654177 6437495.1 5397193.2 5178212.1 8494013.8 7368915.3 4577747.7 6819590.2 6858467.8 7642651.6 6460170.4 5783835.1 6891835.6 4501357.4 4381224.2 5088851.6 8452194.1 5782880.8 4372902.4 4937872.3 4478197.9 5472820.1 5801211.3 5656396.8 6632625.3 3444433.7 4783874.3 5913902.5 4596560 3497161.9 4689686.5 4655716.2 691800.3 5090717.7 4182768.7 6545855.9 6280502.9 5349620 3946456.4 7652155.8 7743013.9 4660509.1 5034555.5 3707244.1 4669340.4 3940063.1 1844203.4 5641240.5 3867727.9 3348342.1 2385837.1 2390266.2 6201876.9 5466739.6 4918450.1 4382366.2 5655487 4522771.5 3713717.5 4809244.4 8148899.1 3138210.4 4416651.4 4070279.1 3549512.8 4208491.2 4814333.3 5289832.3 4662015.1 2518335 5366682.3 6853820.6 5869090.3 6838310.4 7315373.4 4248825.3 7098306.5 3988435.2 5380312.9 6817492.1 5437389 6274898.4 4976645.8 8778972.5 4279803.7 5631769.1 7316893.9 8299319.6 8298231 6586234.8 6725554.7 7124381.9 4898475.9 6465900.9 4222765.9 3817376.2 3711002.1 7699161.9 5119909.5 4299904.7 6406479.7 5411209.4 5749717.2 6802173 4248332.9 5038461.3 4466491.1 7997972.2 4942435.6 6352776.3 5171654 6245348.7 9046252.2 6246409.3 4082955.9 6467667.1 6309838.1 3805444.1 3634393 7085219.8 7490101.3 6259420.1 5994698.2 4852126 7943969.6 10262978.6 5746642 4903156.2 4216345.5 1034486.7 3970155.5 5232331.7 7063137.1 4011874.4 4589698 3816648.3 4051828.3 5285011.8 3424712.6 3454222.9 5604098.8 3683430.4 182.0321_30.4 - - - - - 182.0321 30.4 4 182.045_25.2 2172647.6 3602006.6 2038059.9 2991424.9 4316278.1 4550854.4 3925401.3 3554100 10220324.4 3838639.6 626830.4 3377233.3 1857931 4445991.8 2985455.6 755032 1455420.7 5503789.3 3728619.8 3931100.9 4049870.6 5788699.4 4535107.3 3754914.5 5132280.8 2603841.2 2393970.3 4007933.5 6526789.7 1291552 2348119.4 4066271.1 6493040.3 2350463.6 8750959.8 4646853.9 5388135.9 5985146.1 4417000.1 1957859.7 5091721 3012847.5 2915746.3 2150044 2254216.6 3975736.2 664119.7 4063839.1 2117306 2815341.8 3369288.8 4115737.5 3385245.9 3252690.6 4616587.2 1909973.3 2635931.1 4014762.8 3334782.4 2322638.4 5707454.1 3309795.7 1193903.3 4170903.9 5076255.9 3656513.2 3051726.5 2242446.8 3256965.8 3293906 2241055.2 3841161.8 7834965.1 3118934.1 3305024 3056588.4 2486428.7 8349836 2716952.3 3177498.9 4337420.4 2279461.3 3016284.4 1448418.6 9613293.8 3612453.2 10177678 1712139.8 3656950.5 1524908.7 2093859.9 5174195 2566821 3417433.4 2501813.6 2711637 4547681.4 3291400 3283041.2 3708210.7 3987198 3126594 3733336.1 4154812.3 1741957 1803258.7 3223437.4 9348082.3 2431647.6 5703230.5 3495911.7 782687.7 4391043.9 2773450.9 3387114.6 4375745.1 5557592.9 2413286.6 8445100.3 1927369.1 5067851.8 2925964.7 5259350.1 3983290.2 3116541.2 774495.4 2624346.5 1573264.9 3745669.4 3612983.9 4162465.6 4739951.2 4995470.4 1864803.5 3340665.6 5462959.6 2652714.8 1660354.2 2874691.1 2533288.7 6425597.1 5162340.2 1926244.7 2989272.8 7827682.7 2547945.7 3041004.4 4073165.1 4466018 3145568.6 2968979 1697528.2 3808498 1989332.1 2440991.4 1133926.3 1955533.3 3994102.3 5135601.2 7514345.6 7739481.5 3467693.8 1224589.3 4033631.9 4635972.6 6743156.2 2453617.5 5045765.3 1239531.9 2119414.7 2131419.5 2004316.6 5959255.5 3981201.1 2632665.2 6239739.7 2092758.6 7086366.7 7639738 2906259.5 1972580.5 6609444.8 5280313.7 4824053.6 3464760 4324548.1 3755210.4 2739806.8 4840614.5 3158751.2 2639593.9 2771125 3713979.8 4053589.6 4470322.1 1270106.4 2505432.5 1289460.2 3566305 4109034.7 3118076.1 3039420.5 4148266.2 3599016 2902197.3 4451718.9 4135739 5415265.1 2933118.6 3556806.3 6106800.3 6160942.6 7017117.6 772350.8 6181901.3 4067461.3 2828605.4 667023.8 5263277.3 1556255.9 636578.3 5753887.2 3235300 3852102.3 1964116.6 3864351.3 6164353.5 4551672.3 1981631.6 6797354.7 1499812.1 7810266.2 4972251.8 2264539.1 1568342.6 3875852.9 4430698 1993303.8 4092212.6 5903807.8 1343150.5 3793399.8 567469.6 931950.8 3242772.7 4365552.6 2883887.2 182.045_25.2 C00847;C04447;C04773;C11466;C12026 4-Pyridoxate;4-Pyridoxic acid;3-Carboxy-4-methoxy-N-methyl-2-pyridone;3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate;5-Pyridoxate;5-Pyridoxic acid;5-Methoxy-3-hydroxyanthranilate;5-Methoxy-3-hydroxyanthranilic acid;35-Dihydroxy-phenylglycine;L-35-Dihydroxyphenylglycine;(S)-35-Dihydroxyphenylglycine M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N;NA;NA;NA;NA 182.045 25.2 3;3;3;3;3 182.0459_141.4 1472014.6 1230545.3 1011636 1009829.1 1366454.6 830797.7 323337 1257951.6 1841239.7 1036217.9 1221706.3 508168.4 210115.3 486123.2 663473 1417768.9 1040742.3 564535.4 1516659.4 2380588.8 821316.6 1131922.9 1230961.3 1619253.1 996677.2 1556972.8 690962 1179836 964357.9 898857.3 343994.2 775171.6 1374141.8 1101529.2 1213345.8 659133.6 1212291.6 916981.4 1618212.6 1929178.7 721264.5 1259147.9 1751867.8 1003668 2280503.7 604920.7 714405.8 1568406.4 1016152.3 728464.7 685389.6 1391040.6 417535.7 892061.2 1598815.2 1213444.6 870865.1 870844.4 2286073.5 0 449996.3 735148.1 1094692.9 979519.6 1193901.6 759998.1 607273.7 695165.9 1008462.4 1458097.4 1281045.2 937574.5 771853 976735.3 1806633.9 1330829.1 362871.1 552972.1 1921149 1310414.9 1089353.2 1361823 1479977.6 1376545.3 620779.7 2422655.9 691996.4 1969446.9 1261207.2 1769779.5 1276965.1 1184664.7 378960 1200315.8 1138220.1 1334961 566521.7 1250857.1 763693.6 523151 625775.8 1466766.2 1427253.6 619744 719883.1 1366397.9 875489.6 1594104.6 1785830.4 1059942.3 681070.6 1290724 1793651.5 958866.3 1187219 1151168.1 500450.9 289192.8 692131.2 1632959.8 1553178.3 2522656.1 0 1413360.9 0 953833.5 952693.4 2010842.6 929333.2 882341 1016351.8 1169402.1 651727.9 1184503.9 330107 515760.5 737010.3 1587104.4 1466406.6 792001.7 0 759970.3 1771250.8 804536.1 691378.9 1059467.2 605529.2 874961.5 1462398.1 1080776 1173281.5 851671.7 1416275.8 1535482.5 1057550.7 1275953.5 1728944.1 847077.3 0 723546.5 542460.9 789533.8 1436300.5 0 738827.7 1201522.1 1799037.2 636722 1766192.1 0 1603530.2 1283680.5 509696.4 1867951.6 581248.3 568781 0 1024271.8 976386.3 583631.5 410428.1 1138337.8 2138206.2 1187676.4 771186.5 1237994.6 889296.8 1288023.9 665838.5 405589.3 835779.7 1585604.7 1475117.7 2159395.6 906715.2 386040 1495032.3 509592.9 1488248.8 1465415.7 745037.3 1586087.5 1462515.8 535677.3 1050612.7 1510126.2 2032035.3 700791.8 542956 622881.9 741535.2 1053050.5 1429361.9 1992935.9 900828.7 1501741 967873.8 2668069.1 794256.7 616907.9 905249.8 1910196 1847982.2 1004038.2 1191646.6 818671.2 1217309.8 1512188.6 484319.2 1207924.7 776932.9 670503.3 1162907 701916.1 1132895.7 1315260.3 702134.6 462382.8 1402806.2 1175030 1245851.2 1117892.1 415714.7 689011.2 885844.1 1201389.8 738785.4 182.0459_141.4 C00847;C04447;C04773;C11466;C12026 4-Pyridoxate;4-Pyridoxic acid;3-Carboxy-4-methoxy-N-methyl-2-pyridone;3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate;5-Pyridoxate;5-Pyridoxic acid;5-Methoxy-3-hydroxyanthranilate;5-Methoxy-3-hydroxyanthranilic acid;35-Dihydroxy-phenylglycine;L-35-Dihydroxyphenylglycine;(S)-35-Dihydroxyphenylglycine M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N;NA;NA;NA;NA 182.0459 141.4 3;3;3;3;3 182.0572_294.7 294947.9 261219 0 325251.8 0 0 257904.4 430649 415725.6 513799.2 197871.5 0 447567.4 591541.4 266850.1 680815.8 516084.3 315285.6 829794.4 265479.5 633957.7 1031267.5 753188.4 1165847.2 1510646.4 924306.6 806174 864095.9 1414177.3 1947232 980581.6 1093752.3 1688830.5 1770700 734749.1 1669631.3 1590332.7 866901.2 948784.5 1648089.1 854261.8 1841394.4 1648857.1 1645036.9 1388004.1 881919.8 1412818.7 1051636.5 684969.3 1331023.8 705961.3 1094586.7 436292.5 609748.8 329940.5 1651182.7 245852.6 25052.8 681490.9 889267.9 317779.2 379918 621072.3 519799.3 721846.8 999434.8 831630.4 1954185.5 440254.5 1012575.4 201628.9 1349475.4 1924881.5 610596.5 1560159.6 1998054.5 851470.4 758304.7 290797.4 769848.6 792555.6 655935.1 1533749.6 858699.2 1089414.1 1374168.1 909640.1 1293427.5 1024568.1 1064805.1 900919.1 1070663 1156024.3 840015.9 1656544.8 1691104.6 574987.4 1857638.4 1082415 1055767.5 922737 816378.9 1345120 874882.1 548874.6 748663.9 1478201.3 1193390.2 800121.4 785602.6 1354584 1248928.1 798924.9 672809.7 655385.2 835044.7 1124648.8 692149.5 645408.1 1060546.4 582970.4 572018.1 816122.5 893283.7 622172.7 713401.1 378275.3 762783.3 1747625 686698.1 687815.8 650873.3 712569 539418.7 789112 628542.2 778775.9 2594363 1065095.4 1462703.2 840511.1 1252827.5 921513.3 1000774.9 708574.2 750840.9 739446.5 868222.3 826792.4 557722.8 1779364.8 1011630.1 561098 305596.2 1818680.2 568145.4 564675.2 1424433.9 620240.5 763148.9 679885 1794493.5 573434 1486941.7 389987.6 1190709.4 817459.9 1399565.4 261105.8 488206.8 521112.2 738545.9 1014574.9 888507.4 539678.2 595035 1527243.5 1219653.3 387669.9 1088535.3 414192.4 816587.2 480044.7 802660 723781.1 1911252.4 496936.2 1255239.2 685513.7 2618335.6 1133538.4 535903 1469357.1 369547.9 1099332.9 850857.7 1011746.6 2455858.1 1311718.9 1687975.3 1169094.6 2249910.8 436740.9 1384422.6 375591.6 809903.8 1217475 906046.4 958647.9 1462015.9 488401.1 1415981.5 481437.6 810867.6 458108.8 548150.9 935509.8 432865.7 2215255.4 638391.8 1483088.8 767821.8 783885.4 756340.6 533854.8 984953.7 641492.4 834628 696883.3 926128.6 1240113.9 999595 2186961 703524.7 2908547.2 615088.9 674340.8 410176.5 607253.9 1356673.3 427448.1 1297936.5 616363.8 784234 1190873.3 708792.2 439596.4 182.0572_294.7 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene M-H Unique NA 182.0572 294.7 3 182.067_25.4 2737721.3 1896384.1 4013072.7 2287879.8 3238940.4 5375007.1 5330419.9 3281204.1 4744909.5 3127382.3 2858567.8 2046623.9 1225719.7 5415648.5 5463635.9 4623630.8 3657141.1 4055326.2 680454.7 1932084.9 2652143.5 2559624.4 1318444.9 7470792.4 3086859.2 2209840.2 2812851.9 4705868.9 4872832.1 1351173.6 3621660.4 4926806.9 2654306.1 1814057.9 2364829.6 3516561.4 4504261.1 1948409 6342316.7 4716603.5 1484245.1 2719343.3 1743056.1 3061334.4 3266981.4 3268429.1 2625079.1 3131998.1 2542348.6 4644669.3 2473092 2750428.9 1383031.2 1722069.1 5419914.2 6419844.7 3601495.5 1660861.6 2868621.8 3186970.7 2216499.3 2819864.7 3165983.2 3803497.7 3369365.7 2179633.1 6377877.4 4983927.6 2789794.6 3039093.5 5077645 2127938.6 4232553 5278503.4 1685104.7 1778515.7 3055149.5 3794584.5 1721294.8 3093725.8 2526832.6 4547341.3 2506341.5 2505170.9 4208553.2 1604935.9 2823964.9 4251865.8 5290936.5 2288325.8 8137700.6 4323735 2022323.6 3616716.3 3596483.7 2075704 2204000.8 1922832.6 2466576.1 1743777.2 6447279.7 2991497.1 1411133.3 2524695.3 1625761.5 2127812.2 7787130.7 2358529.3 2174149.9 3163112.3 3300605.3 2585779.6 4250744.3 2937659.5 3738116.3 3634071 1833553.3 3468137.6 5404039 2954763.7 3081929.7 4574572.1 5130609.2 1328832.7 3142640.5 3299253.8 2236490.5 2828967.1 2505933.6 2106660.2 3935359.8 1979973.4 3033103 4613018.4 2906449 4662867.7 6605843.1 1766915.3 3515855.9 3846252.7 3637773.9 3497358.1 2604970.7 2787747.2 4809457.6 4227152.5 1903188.9 3119706.6 2092661.2 2199366.4 1394964.4 1548834 3989519.6 2315102.1 2013008 3952481.1 2438927.8 3278286 2377618.7 1385423.2 3071933 5533850.6 3534095.1 3507006.6 3312997.3 4890271.8 2866329.8 3830058.3 2697972.8 2890522.9 4203684.9 7682542.4 1577355.6 3124032.8 1092981.6 2485151.1 2962924.9 3456073.7 5356008 5434338.6 2265373 2285703.7 4807119.2 2943480.2 2787960.3 3495168 6357947.5 3339480.5 6702473.9 2097916 3118934.7 2038101.2 3224785.9 4937211.9 2061259.9 3280114.7 3428163.3 2167063.9 2309980.4 1662217.6 2613996.9 1365092.6 3110329.2 4163019.1 5105259.3 4090427.6 5743809.3 2870851.1 4386922.9 5510651.5 3670365.2 3065489.6 1839608.2 5319735.8 4991688.1 3098797.5 1662042.8 4071230.1 2668039.2 3587558.2 4416845.5 2094594.7 1593026.6 1378862.8 3404923.8 3356095.4 6605601.4 3195766.6 2997936.2 3982397.2 2565621.8 1924964.7 3351503.4 2683770 2758345.6 1602943.7 2864673.9 6552903.3 3360151.8 1507241.6 7048924.8 1281814.7 3241432.8 1467557.4 2528052.7 2335997.6 3877457 182.067_25.4 C04744 26-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine M-H Unique InChIKey=CGWDNAFNQOBSCK-UHFFFAOYSA-N 182.067 25.4 3 182.077_18.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337977.9 0 0 0 218031.4 320691.9 0 0 0 0 0 0 0 493722.1 0 0 0 0 0 0 0 0 395355.5 353573.6 75862.2 0 0 633063.7 0 0 510803.5 0 584494.9 436038.5 261158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500503.4 0 202565.6 0 0 27785.6 881860.8 379691.1 0 53571.7 436957.8 122836.2 0 110564.4 326698.3 3452.2 1046841.7 0 110668.2 0 0 0 0 0 0 0 0 28240.4 0 0 1127225.7 0 0 0 0 0 34213.2 268315.4 0 0 28473.8 28779.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866370.3 0 0 0 10577.7 0 0 0 0 204609.9 0 0 0 0 0 0 477015.1 0 0 321133.9 1069661.7 0 777747.5 1480.3 0 296334.3 406646.8 451621.6 311134.7 0 4668.5 0 0 0 113741 0 0 0 0 0 0 749917.1 26906.6 45409.6 65361.8 1165644.6 25110 36608.6 0 33550.1 370520.8 52932.2 1005691.6 29702.8 97085.5 197395.9 69605.7 42490.1 522414.4 60297.3 204302.5 0 0 42231.9 47423.5 27704.5 24756.9 11163.9 605668.6 76326 832247.5 72257.6 44985.6 0 479638.1 277053.6 58298.6 0 870296.4 0 159970.6 34264.9 0 0 0 586491.4 182.077_18.6 - - - - - 182.077 18.6 4 182.8345_30.2 0 3653189.4 2401184.2 1665991 0 2022973.3 0 0 0 0 0 2016598.9 0 0 0 0 0 0 0 0 707914.7 0 0 0 0 1604662.4 1420829.6 1133777.2 0 0 0 2598682.4 644441.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040457.1 2382666.2 3081281.1 2677176.9 2302225.8 1096290.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3568363.7 1134182.6 0 0 0 0 0 0 0 0 0 0 0 0 0 686050 0 0 1321036.2 0 0 3002208.7 0 1407463.1 1430854.8 2141765 1856702.9 1527726.1 1341218.1 0 0 0 0 0 0 0 0 0 2269115.4 0 0 0 0 0 0 0 0 0 0 1551897.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543672.7 1017329.4 3194939.1 3080838.6 1812333 3751652.1 489276.1 0 0 0 718588.7 0 1196187.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2515756.7 2889600.9 0 0 0 0 0 0 0 0 0 0 0 2270654.9 0 0 0 0 0 0 0 0 0 1608559.9 1722309.6 2239397.6 2594907.2 1204650.3 1460819.4 0 0 0 0 0 0 0 0 0 0 1736020.8 0 0 0 0 0 1439384.3 0 0 0 1984563.1 977067.6 0 0 0 0 0 0 0 1475869 0 0 0 0 0 0 0 0 0 0 0 2162924.5 2040013.1 3809732.8 0 182.8345_30.2 - - - - - 182.8345 30.2 4 182.8566_18.1 509642 0 0 90211.8 42404.7 35502.8 39017.8 206132.5 72144.6 561987.8 49816.4 46485.4 49601.8 57350.2 41747.3 39246.6 335636.9 40164.8 40444.6 31805.9 42778.2 37517.5 247892.6 30546.1 276586.2 449610.3 0 361578.1 30303.7 36757.9 232500.7 22575.8 44449.2 231934.7 464332.7 154696.7 32808.8 32548.8 359847.6 673424.7 30307.2 386830.5 21653.5 33141.9 318301 38823.4 24909.7 28159.3 0 25230.6 0 0 0 0 599794.8 58031.8 110958.6 65983.8 446494.1 356366.5 60240.7 56757.5 305438.8 57598.5 48305.3 50876.5 46921.7 49541.7 98897 37802.8 465383.2 36926.1 43573.2 501269.3 0 0 37780.9 69040.8 44589.5 55323.5 40764.3 39333.2 35066.3 50359.5 107351.7 260967.1 69442.6 43211.4 541518.7 249969.4 44998.4 46529.7 49285.1 339724.6 401041 40513.2 47788.7 0 37930.4 0 0 0 0 52451 56930.5 37284.8 40837.1 34639.6 508964.2 57108.6 51651.2 327919.1 69429.3 538101.3 133236.8 118638.4 45727.6 50638 316590.6 43474 28886.8 42386 345987.1 0 38700.3 286932.5 56337.4 352166.9 56390.4 244041.9 41143.1 40229.7 253016.8 36358.7 472144.6 39765.6 41370.2 0 32040.5 43778.4 47585.5 38672.9 271849.5 35597.3 594843.5 22965.3 0 0 0 0 0 0 344359.9 369094.5 39562.2 296382.9 45926.1 42905.6 325471.7 41760.3 68879.4 339811.8 54974.4 38356.8 48967.8 641894.4 45888.4 250286.4 48377.9 286502.1 36382.7 412416.8 304732.7 0 0 40447.8 53643.9 31449.1 30021.7 436470.4 525465.6 44597.2 30841.8 51095.2 25865.3 45186.9 21614.9 30057 487125.1 36904.4 95757.3 30397.1 21931.4 36213.5 32660.3 38481.7 0 0 0 0 0 0 53834.9 38947.8 39789.7 56239.3 477605.1 47041.6 33024.4 339526.7 227427.4 45235.3 34202 306532.6 30218.5 46535 40809.3 0 38382.9 36022.8 45007.8 38287.6 0 0 769728.2 385534.8 232062.1 0 55531.8 450806.8 67771.8 295724.1 40999.5 40893.8 0 39992.4 41428.9 35766.1 281620.6 194010.7 45915.1 33798.7 348906 0 0 0 0 182.8566_18.1 - - - - - 182.8566 18.1 4 182.8616_18.2 425276.6 918434.2 23495.9 476486.9 34018.5 201023.5 46952.9 376993.5 374949.7 13313.4 39836 688611.3 350176.5 309785.9 49128.3 527574 631017.5 370861.5 405429.1 11448.9 41806.3 20869.5 31145.3 29021.5 33005.5 641230.9 0 29819.5 767998.5 322396.7 378533.9 1115967.5 37409 337528.9 6231.2 407087.8 331039.3 11437.6 326328.9 301235.7 15540.4 299042.6 7249.5 24093.2 40324.5 22542.8 12634.2 0 0 322506.7 0 0 0 0 642794.9 83901.6 355664.2 60409.6 73485.4 45715.6 46033.2 1243026.6 116533.8 359157.9 654457.8 47021.8 65064.7 73567.3 70372 469538.7 116855.3 83725.1 54838.8 41735.8 0 0 55391.2 808802.3 48052.5 66043.8 81406 408681.1 389325.9 51469.3 621494.3 297457.3 56472.3 62318.9 473333.3 62638.9 510746.7 63103 46047 255844.3 277764.7 250180.5 34327.8 731939 0 0 0 0 0 90054.1 1275597 61536.1 51859 525444.4 566614 1067905.5 516694.7 291896.1 59861.2 323541.4 371326 72550 80962.7 519739.5 62564.6 63530.6 87208.4 344634 68644.2 43788.4 66797.5 53811.9 53289.5 60011.4 81308 358962.8 63050.5 67808.4 62538.7 114226.7 77395.9 73841.6 332167.9 0 71603.4 71351.3 58031.1 417202.5 481963.3 164458.9 400083.7 668149 0 0 0 0 0 0 497132.6 476551.2 69490 105360.7 96187.8 316199.4 457578.2 75029.1 90369.5 82515.1 482401.9 220025.1 102187.6 99083.2 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3184150.3 1222897.6 2425852.4 3293808.2 1729215.1 2434032.5 3191952.7 2554815 1629851.5 2940163.1 4452255.1 1598101.3 2414905.4 2911708.7 5896412.3 889169 972653.3 6905472.7 135931.3 1840006.3 2818805.6 1991746.5 2082754.6 2238803.3 2093462.8 1432956.3 2556906.4 2935336.7 2855143.9 2587260.6 2478679.9 3677979 989036 2254747.7 2409807.1 2463811 2180244.1 2022726.4 2510927.3 1008861.9 3866166.4 2270626.8 2051336.1 1744441.8 2020105.5 1718904.5 2273227.1 4599611.6 2368481.8 4410914.3 2249589.3 1957709.2 3281437.4 1843522.9 3447784.7 2878297.1 3007583.2 2231299.8 2875711.8 1817137.1 2431919 1698899.2 3951475.4 1597952.2 1848941.7 0 365147.9 4194967.2 2484523.7 1734221 1523045 2185030.4 1686296.1 1438479.8 2023775.8 2172800.1 1673372.1 3004601.1 3377699.7 1732816.9 2444418.3 1989134.3 2495778.6 2241926.9 1629926.4 1791542.5 1564317.6 4074266.3 7899441 2422628.3 2838435 2427009.1 2190158.2 2275593.5 3314527 2070289.3 2030721.9 2673542 2660416.8 2704342.7 4016507.6 3180957.1 2146380.3 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675216 0 0 2131709.5 182.8967_27.6 - - - - - 182.8967 27.6 4 182.9233_132 3237996.3 2204552.9 1604690.8 3183901.2 2563245.7 3509603.5 3958350.3 1151290.9 3341590.1 2176879.5 4989664.7 4878493.4 2173764.9 3783644.5 5198004.7 3859165.4 2439856 5096356 4923183 2512818 3650638.6 3506466.1 2223651.9 3233609 3596719.3 2850097.7 3069916.7 4595801.7 4730968 3697799.6 3098013.3 3751991.4 3725949.7 4880103.8 4713201 3756949.6 3176524.9 951069 4950622.9 8265711 7741147 3479880.7 6561020.3 6737106.1 8473865.4 4366534.7 4240395.3 3442238.5 3823323.5 4409515.7 5447683.2 2937981.6 3356205.8 1806724.8 3943338.7 3180993.3 4110705.1 3758929.1 4676472.4 3465775.7 3944927.5 6542544.9 6036328.1 3697939.1 6877546.3 3191226.5 3816208.1 4421342.5 4081466.6 4120362.8 3886687.7 2954856.3 4110256.2 2364912.8 951389.2 3293581.2 2688078 5017766.4 8747696 5688779.7 5592188.3 6400264.1 3737566.1 3357675.7 6274796.5 6027802.3 3586743 5777728.7 4010345.9 3979658.8 4066776.7 2205372.4 3289552.8 2758550.6 2486254.5 3385921.4 6297760.4 1803317.1 2163524.2 845339 3548284.7 2268815.7 2214242.8 5538349 3744173.3 3576654.7 6450127.3 3321644.5 2882762.3 10202264.3 3488794.2 3404189.9 3006514.9 3559151 5077830.2 6103041.4 3929344.5 3566117.6 2183031.6 2403296.1 3706166.8 3635763.7 5937872.7 1898037 5835902.6 3375506.7 6623444.4 3549188.8 2696291.2 3738491.4 3699155.1 3373597.4 2709750.2 3704105.8 4159828 7904111 3442468.9 4611067 6159899.2 2518726 3803818.9 3786242.3 5919581.5 5115504.6 5508991.1 4640296.2 2199815.5 3087591.6 3448129.5 1693815 998839.2 862371.5 2507745.1 2152539 8971383.5 3303169.9 4505039.5 4482053.1 4208149.9 4183210 4159124.6 3951315.6 4335557.4 4104479.8 4713408.5 3370328.7 4140122.3 4398169.7 4381713.4 4387317.2 3098982.5 4671591.2 4361321.3 3124134.4 2422481.1 3891295.5 3920747 3830848.7 4238197.2 3221583.4 3202279.3 8156843.2 4211432.6 4106673 3820583.9 4345299.4 8961995.2 3994174.6 3966074.2 4163180.7 4291160.6 4390812.4 4367224.9 4307819.3 4201779.8 4886500.8 3519727.1 1605316.9 2302935.2 2519065.4 1885581.3 2247990.9 3363616.7 3824806.7 3604403.8 3795521.1 3478739.2 6713051.9 6891591.1 4713485.4 3280009.9 5692502.2 4194800.5 5951363.8 2977581.1 7573043.2 7251484.5 3699524.4 3061357.2 5534988.8 2725446.5 3782316.4 2182451.9 2716880.7 4782162.3 5099013.7 4472862.4 1551744.8 3253777.7 5903903 7029253.1 4682100.3 3876918.5 2448814.9 6069804.9 3480889.5 3859844.3 2898277.9 3618673 3455134.7 3194900.8 6210844.2 3807290.8 1000259 1072639.5 3894460.7 3316315.5 182.9233_132 - - - - - 182.9233 132 4 182.9471_28.3 1534128.2 5205980.3 2847422.7 2588553.4 1472116.1 1039280.9 6298407.6 4128134.2 5780612.6 1997213.3 2692148.3 448722 1118396.1 0 1247261.1 5065446.8 2142530.7 1119996.5 2331273.6 1133818.3 2853399 4440660.4 4724757.7 2958233.2 3861115.5 2683952 2666553.6 903378.8 5325745.5 1858294.1 3665280.5 3258891.2 2370823.3 5291887.4 499248.8 2745940.4 2183204.9 4754079.2 1301924.1 9653298.4 6639233.6 1208947.1 713087.4 11524938.8 2452826.5 3260340 10827878.6 2178166 2224322.7 2059090.2 3885260.4 4539432.5 1712251.2 1698266.7 3419210.4 3540329.3 3998101 996830.8 5982894 2341322.2 2749175 5490133.5 1053247.9 3885278.2 620389.3 3166345.8 3910787.7 6296095.6 5776154.7 7259012.3 0 1087897.2 8221446.5 1658408.7 1917045.8 1596639.2 4262300.1 9398801 5678490 107011.9 4767564.7 628520.8 2245693.4 1037079.2 4517966.6 638316 262010.5 1009914.1 996198.6 0 3941962.1 2496714.6 3645987.8 4471515.3 863661.6 991596.2 10086501.7 2370717.7 2196026 4251668.1 4262762.9 2517376.5 2707368.6 6297541.6 2568628.9 1191533.4 11713404 7575219.4 1553892.2 1637539.3 3417614.4 2216521.5 8016050.5 2120284.1 1588563 2188181.9 3174223.8 520041.3 680997.9 0 816131.8 2825531.7 3781319.6 5875802.2 2730488.6 3564015.5 1846265.4 3619775 1798871.9 5720754.7 0 2176824.4 1674942.6 1329166.6 7630381.6 0 6828039.4 635101.5 2057758.9 2488515.7 4378515.7 3540568.6 1420000.5 2574493.4 8437872.5 1807799.7 2292602.9 1422105 2505174.9 2509731.1 6369785.4 8856016.9 0 0 5772864.3 5791907.2 0 5136250 1384740.3 0 0 685657.7 0 0 0 4112430.5 0 0 3775892.6 0 0 3251901.5 2739182.2 2847866 3211852.2 0 923640.7 4619633.7 2775037.9 0 3636749.9 0 2759013.1 0 5951404.9 2050483.1 0 6906703.5 6962984.4 0 784846.1 0 3636475.4 2020526.4 0 0 1668577.6 0 1307559.4 3880318.9 3118638.3 1968187.8 2132453.4 3364564.9 0 1820003.8 0 0 0 2396418.3 1313396.5 2852670.1 1814062.3 6670925.9 577267.2 0 0 3852387.9 4341206.8 2466319.7 9292021.5 3506212.8 899085.1 6223849.5 4660834.1 2098471.8 5797397 1497220.1 0 1897588.4 0 0 0 0 378878 0 1568301.7 0 1388480.1 1361765.5 0 5518188.5 10255228.6 432167.3 2556426.6 1923477.5 6892624.2 182.9471_28.3 - - - - - 182.9471 28.3 4 182.9705_19.2 0 0 0 0 0 0 0 0 0 37179.8 0 0 36324.3 803403.5 278186.2 0 35182.8 0 511629.8 144543.7 42403.6 578083.7 169346.6 0 29994.5 0 0 213898.8 48750.8 36210.7 368636.2 344939.4 0 0 44759.9 0 0 0 37484.4 49089.8 0 41547.2 31945.5 179329.3 47999.7 0 32534.4 364609.5 0 0 0 0 0 0 61471.4 34457.9 58531.4 35768.9 509763.2 55660.4 57845.2 62278.6 45118.7 56704.2 50844.9 351713.7 289521.4 631254.2 61792.8 313886 52916 35097.5 55286.8 41451.3 0 0 674618.5 222124.7 66831.8 52168.8 57748.8 354068 75968.4 0 44142.6 200581 49824.3 61889 56792.6 47599.5 764714.4 53887 491903.8 0 0 67790.6 53745.5 0 0 0 0 0 0 58502.1 82346.1 72032 700262.2 506068.2 62059.8 149181.1 131860.7 60832.7 119597.6 128149.8 109300.9 142608.2 74173 124055.7 54423.7 70595.8 78108.8 128162.7 116727.8 0 41105.1 376992.8 113450 118358.7 96635 103425.5 818521.7 89960.4 100176.5 67128.1 58716.3 411450.6 45051.5 0 71480 62030.7 144534.4 142839.8 137448.1 72738.4 163075.7 145342.1 0 0 0 0 0 0 94944.3 68570.3 59964.2 0 0 118977.1 105546 66616.9 83491.9 135136.6 79288.5 65983.1 82413.4 172199.9 0 88793.6 59093.1 43709.5 67791.8 91017 81703.6 0 42782.3 94789.5 138118 104970.1 133843 144613.4 992196.5 130685 740455.3 101892.1 128241.7 111905.7 113935.7 581217 147133.6 71824.3 117795.6 114651.2 168990.4 152489.3 128220.4 326733.4 0 0 0 0 0 0 192450.5 123533 78163.5 170071.5 117501.3 145167.2 148692.9 69893 83901.6 94001.6 198795.7 124634.4 138041.9 133032.4 202323.9 1163183 161465 85731.1 223672.3 188720.8 0 0 161573.8 178442.5 166890.2 109201.8 85093.2 188740.1 284403 146490.1 147339.1 95070.8 0 73895.6 179909.5 230307.8 92400.7 90806.2 67264.6 76755.7 126772.2 63674.9 62389.7 124557.8 76818.4 182.9705_19.2 C03232 3-Phosphonooxypyruvate;3-Phosphonooxypyruvic acid;3-Phosphohydroxypyruvate;3-Phosphohydroxypyruvic acid M-H Unique InChIKey=LFLUCDOSQPJJBE-UHFFFAOYSA-N 182.9705 19.2 3 182.9773_49.3 787691.4 621580.7 332199.2 392841 1071702.4 2325029.7 695262.4 692308.4 372526.7 232670.9 669632.6 452477.3 785830.5 522075.4 641994.2 658936.1 1684181.4 466245 425531.1 569295.9 563109.1 1114690.1 729687.8 1033244.8 683394.7 268285.5 251350.6 536986.2 755086.4 217223.5 855876.5 725473 565485 860798.1 368703.7 699623.4 504449.8 786009.7 812626.6 751110.8 857543.7 721643.5 653118.6 2835663.6 586421.5 986354.1 941625.2 739704.1 0 164055.9 86308 309888.2 630490.9 89913.1 340449.5 477246 509248.2 796371.7 796996.5 534909.6 954362.8 1120152 522985 556816.4 1353479 711424.8 504604.6 1064741.1 1982643.5 871077 550871.8 586960 204852.3 608308.4 27670.6 584794.7 815874.1 1856010.5 479519.7 506157.2 1011522.1 695916.8 464425.6 513531.3 646157.3 2104448.8 678249 471569.9 546443.7 401838.6 1607895.6 256280.9 1171170 364443.9 2142213.3 523861.2 506390 190709.1 177667.7 158143.4 428569.1 719173.3 341053.8 659628.2 2621818.3 246997.6 1852539.6 412045.6 1683499.5 575073.1 669319.3 426209.5 470147.7 513212.2 422240 509864.4 479012.3 597030 800507.1 1407592.4 588629.9 1681826 538566.4 264594 450711.1 364647.9 496617.5 630315.9 367419.2 488516.7 1196335.8 389673.7 603715.9 482983.9 485465.7 840968.7 595600.6 528585.1 1309892.6 2058887.7 369157.2 606071.8 1302566.6 588006.5 375043.9 486873.7 259946.6 394888.6 342577.9 1499878.9 275671.5 1556056.8 1569474.4 2085143.2 337573 394690.5 1942616.8 793909.4 282589.5 1737985.9 755017.2 336623.1 1047317.4 386401.4 400254.1 319066.2 399006.9 347767.6 379059.2 1596849.9 470902.5 681319.2 940686.7 467713.2 652896.8 306173.1 465013.1 666470 365575 359923.6 438688.4 591209.3 1318395.3 338470.4 370432.7 206830.9 468956.1 311643 509354.7 903248.3 158305.9 383389.3 522106.2 1690074.7 1531039.9 374344.2 378792.1 305251.5 1229161.7 207485.4 203309.1 376929.7 495707.7 612843.2 512016.7 517923.6 494226.5 1228773.6 629269.8 1697661.6 605046.6 621169.8 1159381.8 641227.3 2071361.2 763571.3 525555.9 1171638.8 1519471.6 1218653.7 573258.5 522009 554278.8 338799 516789.7 421277.4 673620.9 1462348.3 1286064.8 451221.6 443394.2 187005.1 1789183.9 540839.3 465185.5 2563601.7 443933.2 402867.6 313424.8 444362.7 643184 356555.5 313511.5 223102.9 408191.1 325410.3 443407.1 182.9773_49.3 C02086 Thioglycolate;Mercaptoacetic acid;Mercaptoethanoic acid;Thioglycolic acid 2M-H Unique NA 182.9773 49.3 4 182.9886_292.4 19556665.5 2819863.2 2757770.3 3688143.4 3337269.5 2880031.8 1362342.6 2475234.4 3172765 3347619.2 3989442.3 2294215.1 1888498.8 2420980.5 2164283.9 2375689.2 2223722.5 4515581 3126903.6 1573470.4 3077722.3 2138217.8 2071957.5 3694247.3 3251428.8 3219013.8 3250950 2229824.3 2363045.1 4499975.1 2079579.9 1985042.2 2443345.7 3351823.3 1504910 2747486.3 3809514.2 3123897.2 2012040 1401579.5 2296901 3358889.1 4715048.8 4688166.1 2167527.7 2128197.2 3158871.7 2285230.2 2850443.4 2090299.4 2723299.4 2950293.5 4884878.5 3870735.7 4142039.2 3195979.2 4374474.1 6925537.5 2957653.1 6283213.4 4527430.3 2583644.1 2563738.1 2483320.3 3678338.8 4583718.2 4723431.7 1351575.3 44251 5807966 6837920.6 1254964.9 4493551.6 1835753.9 437871.5 3189797.9 4898284.7 4539493.4 1531235 0 4548157.7 0 984373.9 0 0 3832142.8 3815959 4050208.5 1050204.7 2760041 1052647.4 2638769.5 0 2438953.9 2306956.1 780907.7 8093257.7 975648.5 1010590.3 3760370.4 1328089 2961369.2 1265709.8 2073954.9 3892542.7 3798485 6030288.3 3748241.1 3202296.5 6095518.2 1309621 0 3537825.3 0 2561935.8 1571779.3 4955212 158096.1 2979613.1 568412 1229890.2 3661014.9 4178252.3 3531524.7 2920365.8 5619830.3 8789118.9 1480975.3 2336790.1 265991.7 1949664.9 2613112.7 3869366.3 4234492.1 1118966.7 1452406.2 2747984.4 10307521.3 3616501.3 4048914.5 0 2951792 1245996.8 2177466.2 2399344.4 2934296.5 1747763.7 3496971.8 1489836.2 1908888.9 3786460.6 3568674.5 4819711.5 1348905.8 2933167.8 1865018.3 6028872.9 2787397.4 2388736.4 3353519.9 0 333260.3 2798826.3 5521616.4 765289 4873138.7 1730110.9 7193594.4 2333519.3 2128226.2 2214116.7 2427119.9 678641.4 4162135.5 2945736.9 1768651.5 6133382.6 790074.8 1760655.8 0 3784273.7 0 744574.9 6669917.5 7207388.2 3515997.5 3085937.3 3838611.5 1937703.2 2915318.3 3022063.8 3141423.8 1626209.7 2320551 3012029.8 1122177.8 3660951.4 9193869.5 2831288.2 430344.2 4376520.8 3213440.3 4398073.5 3373729.1 1657304.4 1237192.1 2877458.2 255703.7 1206755.7 2339026.3 869466.1 3825865.5 2822190.6 426818.8 2950532.1 1795962.4 4713944.7 1981996.4 0 1408513.7 6061405.6 4372978.4 4419458.5 2514413.8 4735565.8 3800979.9 3032974 1343471.9 7328437.8 2085837.3 4747337 2397661.9 2126010.4 1411683.8 12581573.4 4209342.2 2331322.3 4272118.8 2089258.6 3719323.7 1853930.4 2213741.1 2435201.3 1239948.2 5785030.7 699159.7 1784397.1 182.9886_292.4 C01180 4-Methylthio-2-oxobutanoic acid;4-Methylthio-2-oxobutanoate;2-Keto-4-methylthiobutyric acid;2-Oxo-4-methylthiobutanoate;2-Oxo-4-methylthiobutanoic acid M+Cl Unique InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N 182.9886 292.4 4 183.0047_38.4 25647.7 210720.3 371816 0 0 292792.2 2386182.1 868219.8 781022.4 1746935.8 1339400.9 2134119.3 1238186.2 86278.7 1753817.6 1217532.8 252596.3 982306.6 1422595.2 421411.7 759222.3 1611730.2 1450623.8 0 175437.4 0 0 770089.9 1811853.7 1807195.7 940718.8 1277477 397901.3 417986.8 966268.9 337714.3 314277.3 264644.8 1109755.6 2039123.5 243321.3 1236149.3 1505765.2 820458.7 1952212.1 424589.3 991537.4 0 0 146549.8 0 307807.5 379790.2 180249 1483681.5 532450.6 1238664.3 371565.7 1746364.2 153892 1418262 1288144 1640645.6 1407397.7 159351.1 1573594.9 147576.9 1549374.4 3229979.1 1392315.5 698366.6 194541.2 200933 2314826.6 191709.5 163266.6 172650.9 421754.4 757929.4 1168133.1 718068.1 543551.4 1408169.1 163161.9 598904.8 670032.2 175486.1 1739337.3 142895 150146.2 686655.9 374711.6 776984.8 900678.9 840472.8 691989.3 1601016.7 199573.7 143102.6 176947.9 39104.3 0 6166.9 644126.3 2060948.8 1653481.3 742541.4 329957.5 0 1559937.2 487876.6 783020.1 610657.8 1299890.3 1365912.3 1685057.1 1745455.6 272643.4 90932 575685.1 2007717.9 8159.1 1041477.2 0 780664.2 307817.5 426068.7 830680.3 0 1041473.5 257985.9 1351263.3 436084.1 1155560.3 95828.6 1851902.1 790445 108952.9 294468.2 482188.7 2478795.3 1402978.5 1034928.8 655890 2067473.5 1681659.5 319422.1 144807.5 284671.5 90851.5 367452.2 965855.2 888783.4 346754 873122.2 962724.7 1329734.9 327797.8 0 0 1262117.4 0 38032.3 850396.9 0 960972.3 1465649.1 1910014 1661477.8 1380615.6 1506540.1 629151.6 148704.5 210116.4 136884.8 1086621.5 718658.1 946597 1440387.9 0 1671781.5 0 895325.8 1161176.2 1819200.4 0 1164120.1 450618.9 192449.2 807522.4 691366.1 0 1693290.6 2540159.2 2052962.5 0 387582.7 0 0 2594656.4 255088.5 223383.1 2183016.9 301981 639622.7 2124201.6 418954.2 1834977.8 450439.7 0 1428910.6 1237597.6 1247709 2489415 957858.9 493726.8 892527 159691.6 400239 999903.3 1829447.5 453132.7 201719.2 185010.7 222045.9 854971 163962.3 647887.8 157070.4 629410.6 157256.4 552289.7 508790.5 787487.1 225656.7 396527.6 1176898.1 1203747.6 1340040.4 2011856.4 423938.6 800965.2 808070.3 207670.3 185444 209097.6 244214.2 183.0047_38.4 C02496;C15556 24-Dinitrophenol;L-34-Dihydroxybutan-2-one 4-phosphate;1-Deoxy-L-glycero-tetrulose 4-phosphate;2-Hydroxy-3-oxobutyl phosphate M-H;M-H Multiple NA;NA 183.0047 38.4 3;3 183.016_22 14353508.1 14265274.9 13287349.9 14082255.2 26902712.5 23225172.2 20883357.4 29469148.1 23669068.3 38301544.8 21499116.1 30396733.4 31676045 27146107.3 25555139.6 23018891.3 30838960.4 36266625.7 29202366.2 31334647.7 32891081.8 33459976 20549868.1 26879038 22988318.4 11110562.6 11406891.7 26486363.2 35141513.2 24494085.5 32009373.5 33829762.9 23295966.1 30778233.1 16246200.8 21433640.7 25141681.3 20160160.7 28067684.6 30995192.3 16488171.2 29498136.1 23871415.3 22943169.8 29513618.4 22110828.8 21969118.5 23602472.8 13394292.8 12464420.5 10730098.7 9235100.8 4794183.6 4247507.6 28584483.1 28662098.9 26272166.8 26768729.8 25736154.7 28041558.4 26459631.4 30027595.9 30356661.5 26711274.9 25406489.4 25692226.7 23654581.7 24582097.4 30057793.8 24730183.4 30311337 25815790.2 26996754.4 25187318.7 7707515.6 6664579.1 23655708 27914334.1 29085755.2 23375494.9 27666544.7 23639028.9 33626096.7 20487646.9 27093108.2 23305021 29231753.4 29275343.4 27529917.9 26388366.9 22773242 27667667 21936408.4 23644889.2 22168799.1 26783304.2 26169138.1 15761610.9 13800633.8 10930898.4 11256146.9 11375006.9 11762626.5 24155897.1 26999746.4 25697965.7 25899260 26134194.2 25829628.9 27520674.3 27577356.8 22818206.3 28812682.3 28375771.7 29987352.3 30358597.4 27528735.8 32448340.9 22584224.2 27292209.8 26590827.8 30092832.5 32222738 18045730.2 23783101.8 25174552.5 21646393.1 28023302.3 29468682.5 28970442.5 24251618.1 26676839.8 24463911.7 22979719.2 24835599.8 23192836.5 27233223 6962220.6 25305648.9 21689177.9 27244111.1 29376879.9 24723570.6 22317432.4 31917994.7 27730033.4 10935657.9 10604627.1 7506559.5 13714165 10399523.1 10909078.8 34386122.1 24345223.7 9739666.7 17613942.2 16191661.9 31383431.8 33497460.9 21000576.9 28781773.2 27438810.7 26691915.7 23849737.8 27304221.3 26585961.2 20305625.6 21562827.2 21000171.3 17692666.3 22430347 25917511.4 24704931.6 12490536.1 13132614.7 23523793.4 31181953 24484502.5 32921700.8 29138618.8 24385787.9 31614563 20672455.7 25245631.7 28054183.2 25615234 23789696.3 24037332.5 29983440.9 18772011.5 30250646.2 31754623 35147132.7 37751263.5 25053460.9 25858741.8 21250252.9 11011351.4 19820955.1 14256722.4 13591326.7 14457617 34621467.6 22435110.9 21473692.5 24173346.2 25546583.5 26495539.6 25783819.6 22901339.5 24307209.6 21445914.6 36549340.5 20758475.1 28549330.9 23818212.6 33227008.1 36128232.3 25845444.1 20837592.2 35230306.2 28755466.1 10938410.4 10576014.9 28167214.2 29937653.6 26947259 25805871.1 22566679.4 33580802.6 43663602.5 24229788.1 23108904.7 22659326.7 7425405.7 21050202.9 21722645.3 32811836.6 22321657.9 23654888.4 20546360 20501047.1 23553812.1 19770091.7 14990473.2 21202010.8 18866999 183.016_22 C11821 5-Hydroxyisourate M-H Unique InChIKey=LTQYPAVLAYVKTK-UHFFFAOYNA-N 183.016 22 3 183.028_23.7 2323838.5 2793105 2732598.8 1469535.3 3455585.5 3695220.3 2036973.6 4779852.1 3171443 2907256.9 0 3862716.4 3512021.1 3352532.1 2969278.3 2652102.1 3577994.5 3325768.6 498562.7 2951930.3 3316044 2853836.9 3068254.6 3523924.2 1872032.8 1017769 2224490.9 2381459 2074705.5 131570.7 3425067 4949084.3 0 2305718.1 3127620.3 327354.9 2418524.4 3235733.3 3532573.1 3792455.6 2149530.7 3329411.4 2539546.2 1602664.7 1457440.5 2775346.9 2861635.7 1678196.6 1448872.6 1951942 2410819.6 2605426.9 1514374.7 1307905.9 3195847.5 2717149.9 3783145.5 4105217.2 3700684 2723438 4108822.4 698274.2 737938.7 3338935.4 4153966.9 3473343.7 2724224.4 2842251.8 4019388 3529310.2 1003251.6 2529737 3084560.2 1010989.5 1189422.5 1385940.2 3210601.7 2556618.4 2256638.8 3020140.4 1234650.9 3501408.7 3767677 2250106.2 4093360.7 2759408.4 3351660.3 2634914.6 3507587.2 856733.3 3014800.3 2136532.6 2294563.5 2170719.8 3557652.9 20310.8 2863359.4 840096 1245598.9 1369687.2 3037592.1 1764921.9 1761151.3 1586370.8 1230619.8 2091281.4 3630873.7 2545952.3 1366792.8 2896503 3184404.6 2585500 3202203.5 5933040.2 690510.6 1726335.8 907208.1 873765.1 2849725.7 1695841.4 3405594.7 911235.2 2886230.2 1248690 3119169 2979703.4 6996139.1 2502794.5 1170982.8 2097144.5 3051007.5 2685139.1 3409199.3 3566940.4 2976434.1 2643248.7 3256266.7 1311960 1878821.7 1672391.1 3350012.4 2643579.7 3139370.2 2604018.9 3555699.1 3174738.9 1839373.4 3136184.2 2443710.7 1986254.4 1915663.2 1831786.2 3814660.5 1803817.6 1255699.2 2941557.8 2388628.2 2618026.4 2501753.5 4424631.1 2528347.7 4844831.5 514030 4539557.9 3508987.2 2577109.9 1249612.8 2410374 0 2503314.7 4111216.2 2822812 2912896.2 1845745.5 1019542.1 516595.9 0 4951339.6 4063366.1 2812263.2 1638951.3 3165116.2 1907898.2 2733824 2590715.1 3469083.8 3051404.7 2611864.5 3243063.7 2938226.3 2956970.3 2276255.4 4302024 3245866.9 3270542.8 2278733.6 1866712 1162507 1713079.2 2606952.6 2090846.9 1945384.1 2488566.6 5490763.9 2973948.5 2174992.8 1972735.8 3327828.1 3357178.6 533836.1 1347678.4 1856737.5 2303709 2679702.6 3336080.4 1526898.7 3466075.6 2245312 5349689.3 3323084.4 2765491.6 3013395.8 1973921.1 1710459.7 5473013.3 3475697 404788.1 3434193.1 1685661.1 3011729.6 3381147.8 2588079.2 4861593.3 1160807.1 1313609 2193045.1 1356017.1 3653361.5 389957.3 2889515.5 3310182.5 2681692 2155118.3 2458555.9 1787302.7 999138.6 1681587 183.028_23.7 C20125 Dibenzothiophene M-H Unique NA 183.028 23.7 3 183.0354_20.3 1315107.7 612071.2 327508.2 441559.2 1132362.1 1289029.6 902310.3 1378362.9 2488945.9 1299952.2 4548003.2 1654605.8 705642 457173.7 861980.9 710770.1 1103519.5 1308763.4 942334.6 1399037.2 1857469.6 1464211.2 806363.3 680983 1764235.4 443627.4 561793.6 772869.9 2645959.2 2531524.5 1081504.9 1563736.9 949794 970057 1701874.1 575732.9 746166.8 1837241.7 1024243 1284789.2 419970.3 1284684.6 845852.7 1470146.5 1398168.5 1123086.7 1047074.5 1102211.9 548165.6 288238.8 628028.7 5105227.8 3935787.7 1596376.4 896441.1 908826.5 1171874.9 993427.4 712557.3 977046 1523868.6 775897.2 901232.2 734197.5 1199890 1111130.4 1129193.8 858893.7 1172030.2 1151596.1 619916.7 967514.2 1022961.2 1436815.1 2214189.9 3655905.5 881738.5 1310183.9 1075808.5 991013.8 979486.7 1172064.3 1340177.3 729534.8 747581 1239882.1 1024661.7 1118843.1 1187293.4 870713.1 871267.9 942931.5 991540.7 1134709.4 759537.3 1064737.6 1181852.8 592463.1 664519.9 802770.2 781889.7 725094.4 780175.7 1153156.6 1393681 1026791.4 1174977.6 1174611.7 1247176.7 1472884.6 1246837.4 903562.2 1296342.8 1238429.7 1129935.1 1262648.2 1037527.3 844992.4 913137 1024476.1 1119421.3 1191704.1 1193536.4 715935.8 1238828.3 1106122.2 1603983.5 1185148.9 744554.9 1314242.2 886143 936889.5 1400756.6 1106479.4 923392.2 752431.1 939694.3 1060871.9 1327533 1041024 1184436.3 1090021.1 958785.3 781271.6 1116874.3 1535442.9 1052586.9 1148231.9 6726385.3 370079.7 458795.5 0 1251999.2 325518.7 1385891.9 314905.9 878373.3 664956 488468 1550954.5 1174417.1 2151064.5 257447.4 707612.7 880895.5 4008938.6 1114329.2 1036671.4 1107386.5 1568740.1 742925.1 1006936 1447583.7 1271401.7 0 746925 1615546.9 1862591.5 1513281.6 2518749.3 895789.5 1558725.5 774320.4 1888131 1234733.8 780641.8 1039772.7 1230152.9 2084114.4 1281604.1 1458852 1019703.1 1850956.6 1735458.5 1762591 1736598.8 587998.7 1027720.9 1120516.1 0 639603.5 0 2516277.1 541536.4 1174492.7 1712424.8 1972225.2 1923057 3157224.8 938609.3 1677147.5 1342473.3 2679946.9 1324833.6 1606434.1 1382180.1 1705224.9 1189227.2 1351107.2 1263321.4 1862095.1 2309327.5 17602.7 779930.6 1263048.5 2010493.6 1322553.8 1531548.9 448514 1707142.5 1756463.3 1500680.8 717472.2 307676.4 165528.9 1249779.2 1040801.3 1301870.8 193585.3 1514962.4 1416627.7 1142451.2 594674.1 110763.2 10012.2 261004.1 874669.1 183.0354_20.3 - - - - - 183.0354 20.3 4 183.0612_19.4 634952.7 0 0 0 2829202.1 0 0 342497.8 111762.4 382194.6 361924.8 655858.4 49599.3 204822.1 166373.3 62004.4 85386.1 211468.5 351682.8 242048.9 72686.5 44319.7 252113.6 148006.8 70833.2 90604.2 152810.1 151417.3 98368.2 183832.6 303595 103241.2 66532.5 262226.1 86631.5 57488.5 75971.8 57163.3 77399.9 170575.8 159000.5 75589.6 103129.6 145327.9 119473 164655.3 451614.4 103369 61646.7 70705.4 66105.2 625392 0 754251.5 309686 49586.9 596631.4 39504.6 374318.1 81103.9 0 251197 132413.4 216743.8 152199.1 31887.3 221197.8 294981.5 382288.1 110778.3 0 505439 96636 247028.3 2174460.7 0 68449.1 670072 7625 150608.4 28027 18445.6 35624.3 80113.6 42265.9 19617.4 294000.9 201673.8 146604.8 47882.6 518037.9 162399.2 0 89140.1 36589 8492 0 22932.8 58445.8 0 84785.1 115761.4 93527.5 114688.6 124005.3 234424.7 118918.5 119509 96702.1 194146.6 148803.9 211074.7 157987.8 178433.2 160202.6 137653 119110.3 172789.5 122944.5 106239.5 120165.7 176328.5 161487.7 96331 108275.1 257765 171065.4 143837.4 128665.8 146512.8 209172 126587.5 115562.3 123544.1 86332.9 208807 109868.7 480336.7 110768.9 269289.9 144235.5 165082.6 259928.7 110193.4 176659.2 141101.8 70206.4 2536186.2 63884.4 165651.5 44724 0 129685.9 106676.8 91907.4 190552.7 235337.1 200123.5 176755.3 27016.2 98856.3 112576.2 152974.3 102634.9 95891.8 262493.1 846.6 161800.5 397454 692178.6 67170.4 229338.6 76410.5 253922.2 189890.3 69733.5 145639.4 229237.1 252336.2 264049.4 348437.2 202716.3 362628.1 100685.1 208742.2 609089.5 131106.6 97993.1 179327.5 589745 140146 155467.9 288799.5 234047.6 145785.4 209344.2 210946.2 185050.1 402176.7 30029.1 122259 27386.6 169581.9 82789.7 83484.9 143967 102395.3 107244.7 126090.6 173925 73438.2 51925.3 237383 94232.9 124848.4 126685.1 159892.4 319901.2 194343.3 40022.7 229692.2 155221.3 138500.1 2218236.1 204113.5 467463.5 138196.7 92947.8 83536.4 231702.5 331665.4 126580.6 104838.8 94733 556285.2 65971 132809.6 207156.1 74174.1 118816.1 27655.5 68540.5 145533.3 189804.3 296627.6 454443.3 257709.1 183.0612_19.4 - - - - - 183.0612 19.4 4 183.0663_148.2 369085.4 208824.8 197225.3 131670.5 128702 291626 295672.5 139900.1 376287.8 345656.4 787378.5 313035.9 248875.9 300946.6 286533.9 353475.6 316459.4 284135.6 261285.5 388896.3 244530.5 292129.6 294873.5 402347.7 311967.4 312457.5 300156.3 191854.8 292828.2 773866.6 226432.6 352368.3 505616 297060.7 214694.7 417905.7 415069 361720.3 269258.3 314008 357603.8 220274.2 262199.9 327848.5 289922.6 241898.9 359095.3 314846.8 253482.5 316585.4 369760.2 236736.4 258292 87080.5 373455 263634.5 275286.5 114864.1 331048 292312.7 366225.1 149942.7 348689.3 333809.7 284944.8 179476.5 333465.6 598458.7 384866.9 581248.3 316329.8 380096.6 270310.8 197296.8 281474.1 143372.1 348709.1 357067.9 415048.2 418009.4 280795.8 241938.2 512867.9 431638.2 472778.2 345475.6 169979.9 323320.3 639054.8 417509.7 318816.2 324592.8 318629.1 304956.8 160509.7 198474.4 312496.7 208692.9 282479 306764.4 204654.2 185219.5 236687.5 339615.9 66092.2 354854.9 225959 511100.2 243632.8 321520.4 198477 354477.2 337778.6 265158.2 564859.3 337719.6 309045.7 357859.6 533049.7 337011.2 278961.4 373252.6 254638.1 124018.5 319646.3 476048.4 592821.2 273938.9 275475.7 254258.3 408561.3 86628.1 297965.7 417815.2 419802.6 181903.2 447534.9 213950.4 309489.6 276515.9 250143.8 315652.9 439007.2 398252.2 225789.1 512007.8 300950.5 238388.2 289795.6 111053.2 456797.9 331528.9 340214 188176.2 231178.2 303182.8 365352.3 331339.6 335707.3 246060.6 356429.4 312556.5 589236.2 215182.4 521606.1 538930.2 101776.2 197807.3 597872.8 190586.4 331740.6 307656.3 281931.9 269067.4 263720.1 531957.9 205392 274580.9 263778.9 362164 258189.2 394643.7 360220.2 188203.5 304868.6 463764 212547.7 308077.1 253864.9 229621.8 289685.3 241331.3 303722.4 607881.4 351383.8 251003.5 266204.9 244587.2 379028 193993.8 157208 337147 358524.3 443564.7 326958.9 222500.5 256914.9 378177.6 277678.1 266064.9 304633.1 297206.4 321040.8 291082.1 160197.4 91855 449706.1 317549.4 373592.1 212046.3 474552.4 332090.3 236007.5 80793.3 370587.7 331897.7 565301.1 260160.2 205040.1 286243.1 273379.3 336886.2 407077.6 358026.8 120052.9 217576.5 574666.1 470063.2 385530.1 366147.8 185398 598094.7 497501.7 271262.1 300785 302750.9 369151.9 183.0663_148.2 C00588 Choline phosphate;Phosphorylcholine;Phosphocholine;O-Phosphocholine M-H Unique InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O 183.0663 148.2 1 183.0695_157.1 0 0 1817350.7 0 402116 0 0 582759.7 1421283.6 404284.8 476170.5 359251.6 382321.4 427524.8 403199.2 331942.3 404615.7 410431.5 379006.3 449656.3 369426.2 433960.1 362207.3 449887.5 356571.1 348176.3 372384.7 504355.5 426950.5 316003 445229.6 381651.6 374144.9 323113.7 273035 398880.1 499434 366011.1 422597.6 292239.7 271122.1 343791.9 388540.5 437092.5 335466.4 442840.6 386994.9 409787.1 376796.2 472438.2 635467.5 75023.3 245619.6 337960.9 134825.7 555664.4 271290.1 422633.4 402749 95358.1 122328.2 647948 187392.5 304730.4 732803 764019.3 580509.9 474476.7 211225 564494.6 827862.6 187710.1 325290.7 256485.4 360104.1 503317.4 390256.9 737679.6 411449 928093.6 534641.1 348061.6 537103.5 621691.4 231253 304866.8 585921.6 567274.3 347160.4 853447.2 514095.5 583468.5 714959.7 219938.9 1322564.9 366338.9 508796.6 200428.6 379461.8 743647.8 425486.5 156575.4 189360.8 365087.1 220489.8 565610.3 629474.3 730110.5 437916.8 203578 334246.7 291908.4 776024.1 887625.1 293017 0 500889.1 232384.2 787159.4 644193.3 129056.7 682185 475537.5 273176.5 117262.7 852069.1 731499.6 497912.8 434770 439365.1 390816.9 402889.8 472350.6 143636.1 566450.3 501609.1 856267.2 922207 401053.3 469652.9 639323.6 647547 858050.1 442498.7 575399.7 946555.7 102183.1 341014.1 173494 348727.8 194433.1 138116.6 190531 779786.7 655583.6 631897.2 348604.8 650620.3 1034494.4 165214.2 5483.5 524062.4 343947.3 581993.3 319904.1 382375.5 133853.5 548664.4 347345.9 822896.9 187636.8 734152.9 290517.2 509131.1 398100.9 739368 147261 552128.5 676374.7 465539.7 298392.9 934773.4 781228.9 270996.9 355042.1 1117918.6 351870.8 377734.7 549433.6 582375.1 425105.7 733908.5 570807.7 399467.5 264511.7 811112.3 183942.5 214581.9 169788.2 207264.1 157463.3 660655.7 770979.5 369532.1 947488.1 427964.2 471192.3 215611.9 542310.5 148768.6 526409.3 596129.8 479134.9 943976.1 259819.1 778301.7 1018453.9 384967 71098.4 560432.4 294233.1 629711.9 228545.7 564386.8 181085.9 124908.4 397908.5 440246.2 335610.6 142415.9 464628.2 96699.5 479102.9 1112078.2 716382 144938.2 785239.9 644021 305122.7 570599.2 483885.2 664085.8 527506.3 363298.9 680969.4 317708 146788.9 183.0695_157.1 C20319 Hydronitroxide radical M-H Unique NA 183.0695 157.1 3 183.0938_112.5 0 0 0 0 49499.6 2038016.8 0 268842.8 92120.1 65348.7 83814.4 52276.3 61477.9 0 59940.4 0 0 179422.9 56428.5 51701.6 50264.2 67907.5 0 0 51324.3 0 0 63152.4 63414 66970.3 0 0 48576.5 0 61559.8 0 0 51100.4 0 76230.2 50326.9 47848.5 52443.3 79933.2 0 311232.7 0 0 0 0 187530.2 0 0 0 127312.1 0 112748.5 92482.9 110323.4 0 124372.9 113166.4 605171.5 104490.8 114465.8 121128.8 0 81232.9 155370.7 220156.7 0 94804.2 0 104667.1 0 0 0 0 0 139162.8 0 100832.6 162284.8 0 103549.7 0 117367.2 0 0 156730 0 268820.7 0 0 0 0 102224.7 0 0 0 23602.1 0 0 66843.1 0 78043.6 82242.6 58663.9 117811.3 120987.7 121160.6 0 96402.7 0 753877.7 63421.5 108207.3 0 72995.9 177612.8 0 0 0 0 0 81585.2 42867.7 0 0 60621.1 701981.2 108189.3 0 85518.2 0 108620.8 0 0 107228 203723.9 0 83382.9 0 0 0 135262.8 0 0 0 0 0 0 0 0 98921.9 205867.6 23481.5 0 0 19794.9 80739.1 0 0 45468.6 87600.5 130798.3 778370.9 64265.2 0 0 0 0 771242.6 0 0 0 0 0 39596.4 0 0 30553.8 50011 0 471369.9 0 64718.4 0 28783.2 24553.5 0 0 0 0 64064.7 24073.8 0 0 0 0 0 0 18280.4 0 0 19096.1 79897.2 0 214288.5 0 0 0 17866.1 52823.4 0 19501.5 15307.4 0 0 0 0 1379749 0 0 0 0 14667.5 0 10201.8 0 0 0 0 0 0 19026.1 0 0 883369.4 0 0 0 0 0 0 0 0 183.0938_112.5 C10625;C16444;C18577;C19411 Withasomnine;Benzidine;Diquat;24-Diphenyldiamine;24-Diaminobiphenyl M-H;M-H;M-H;M-H Multiple NA;InChIKey=HFACYLZERDEVSX-UHFFFAOYSA-N;NA;NA 183.0938 112.5 3;3;3;3 183.1026_43.2 4553647.1 6400563.2 7350513.7 6985672.6 2213547.1 10179078.7 9784675.2 7760171.5 8198716.6 10827531.1 5647066.9 2539171.8 2961909.3 1590758.5 5165171.7 3984698 4476742.8 3419029.7 7431036.5 4045210.9 4077444 3691966.9 8389109 2569620.1 8993002.6 7536177.4 7577487.4 7468596 3901291.5 5248256.9 6762185.4 9232596.6 7119264.5 4396803.2 3208296.7 5651936.4 2970264.8 7721926.6 4031691.3 4817279.9 4997366.5 3223195.2 5325508.8 3924070.6 10976771.3 11465517.2 4187891.1 3543368.2 7146571.3 7035751.8 6568093.5 4912979.7 5225375.2 6126527.2 12881511.4 4409429.4 6853285 7484857.6 3208450.5 7385471.7 5751192.5 5307090 3776693.8 11497907.7 5924550.9 5377749 6709783.4 3408630.8 3515698.3 4060665.7 4493188 2635903.6 6024574.6 13361608.1 5280683.6 5701053.2 2151074.4 5862854.6 2928044.9 4369479.3 9943211.4 3837201.1 7275841.4 2544226.6 7549218.4 5717878.8 7366439.3 5444321.7 8788864.7 3112732.9 6743542.1 10538856.3 5973859.6 11653439.2 2885727.4 3242546.2 4054829.8 5742098 5324485.4 5046266.7 4916311.2 6281860.4 6211094.6 4460273.4 8376731.4 7907296.8 4662578.8 4064828.2 3859852.5 4560951.8 5415429.6 9751307.3 6008525.7 5869596 5238017.8 5412171.2 5125422.1 5831437 4836820.9 10254042.2 4992787 7126599.6 4328778.6 5676643.4 3537661.2 4678726.6 6468672 3739695.7 3924407.5 3592881.6 1910395.2 7431372.8 8256917.8 11981083.1 1680841.2 6489732.5 3791980.6 1612435.9 9155350.5 3726963.7 11255803 6706951.9 5757772 4793175.4 14561280.4 4927168.8 8148492.6 8277754.1 6260523.7 5402798.1 6334632.6 5195433 3830048.6 2871702.2 7438354.3 5078789.3 12136615 5155200.8 4892016.6 4001264.8 3660802 5542777.8 3984598.9 4102615.9 4291237 6436502.2 5381457.8 5271857.7 4519279 11461580 3912160.7 3428495.9 3386364 5989382.1 5223151 5271566.2 4331507.1 4105297.5 6963521.1 16589489.8 5376289.2 4820760.7 5249325.1 5236827.3 5681624.4 5526893 9518224.8 3927159.3 6115851.4 5524424.2 4643439 4469929.1 4682365.7 5828728.8 8440861.2 14977799.9 8062249.5 6173963.7 5453856.6 5615507.9 6078253.1 5997376.1 5248885.6 13156734.7 6157417 5797266.4 3073016.8 3908443.9 4802502.9 3252506.2 11102089.3 11140758.5 11153942.5 6175661.8 4580914.4 4715606.9 6677246.4 3836987.9 3694001.1 6333823.7 3563593.6 2969564.9 5666215 5803785.7 12755686.9 8487528.6 4559614.5 4039307.8 2182581.1 5193235.1 3916468.9 5597855.2 4116483.6 1705895.2 7891654.6 4715659.5 7261044.4 8477388.5 3748270 4072811.5 9797516.9 7905174.3 3145488.1 6043416.7 5888773.7 5735921.8 5019386.5 183.1026_43.2 C03843;C04718;C06066;C11405;C11419;C19079;C19084;C20324 5-exo-Hydroxy-12-campholide;166-Trimethyl-27-dioxabicyclo322nonan-3-one;45-Dihydro-55-dimethyl-4-(3-oxobutyl)furan-2(3H)-one;(3R)-3-Isopropenyl-6-oxoheptanoate;(3R)-3-Isopropenyl-6-oxoheptanoic acid;(3S)-3-Isopropenyl-6-oxoheptanoate;(3S)-3-Isopropenyl-6-oxoheptanoic acid;(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4R)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(1S)-4-Hydroxy-223-trimethylcyclopent-3-enylacetate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 183.1026 43.2 3;3;3;3;3;3;3;3 183.1027_150.5 1076702.5 671073.6 1363195.8 1115794.8 609817.6 589958.9 976208.9 685930.1 930455.8 1045634.8 1396235.3 925025.9 748652.3 326766.6 413880.3 1342932.5 697412.2 800173.6 1034777.7 625992.2 276424.1 432948.9 758394.7 1298299 1134794.3 1151728.2 1428747.9 732565.4 518361.2 1010601.1 869405.9 1095375.7 909467.6 577466.8 836068.7 405056.9 974530.5 1013275.7 793859.9 1018686.4 1345681.2 934482 490935.9 485178.1 446333.7 633900.5 1314982.4 515550.6 1627861.5 916232.6 923663.3 751064.1 703856.6 560397.3 224251.9 858229.9 1045948 760692.1 655823.7 603402.1 958375.2 363437.1 632353.6 532915.4 1106827.7 1069587.1 767704.5 304466.9 1088241 1007457.3 1459423.2 1269577 874225.3 1155117.3 717523.6 1175674.1 525522.2 665612.1 644141.6 1072071 1043660.2 597260.5 689963 833638 1318490.3 752492.1 215996.1 895162.8 836645.9 839097.8 767097.1 677442.1 1704089.4 1382374 985358 563484.3 1317587.5 865457 1522752.5 1421307 1368529 966746.2 1148592 1221155.8 1174446.7 1149702.6 926769.1 978026.4 708847.3 922998.8 694315.6 854379.9 1009031 1048561.8 663477.5 730116.7 1126198.8 625999.7 461472.3 1035991.3 416996 1355771.3 576286.8 438624.4 311779.5 718491.6 453959.4 793444.9 732963.5 832028.9 968296.6 543310.6 772606.2 562382.7 504321.5 525649.3 1219025.4 2045339.6 1319533.9 712363.9 495791.2 500319.8 762796.7 364622.7 1224422.1 1063159.7 925802.7 974860 664961.4 979013.1 636131.5 820780.3 756104.7 439202.8 1576642.4 424869.5 473412.9 378344.7 795617.3 885002.6 1093387.4 1224479.5 511118.9 880686.6 591129.2 338249 415063.1 988695.3 486462.3 1305897 913958.8 855140.8 995924.5 1057227.1 869609.9 922538.1 713241.2 858224.9 450695.3 1126773.7 1076468.9 1025255.1 990003.4 465623.1 603287.4 929825.5 1391778.2 1045989.1 382143.1 1198099 1385231.6 300330.2 1044554.4 1483038.1 800285.9 1347534.4 1681341.3 1366258.3 561033.7 1070068.4 953800.2 792868.4 461493 278371.6 1016545.7 255167.8 1288405.1 1132415.5 614787.5 1536674.6 1484781 518252.2 1089424.2 972892.7 706912.5 1598394.4 1118206.9 487687.7 349407 985172.7 859259.2 789009.8 658726.9 1583817 1275657.8 1289871.4 932891.2 1268728.7 732363.6 794981 806602.1 707611.2 824472.1 1065152.6 898015 495143.6 619989.5 1063396.3 1153682.8 479106 498839.8 1660374.3 755476.5 336883.9 729490 875818.8 1230703.5 183.1027_150.5 C03843;C04718;C06066;C11405;C11419;C19079;C19084;C20324 5-exo-Hydroxy-12-campholide;166-Trimethyl-27-dioxabicyclo322nonan-3-one;45-Dihydro-55-dimethyl-4-(3-oxobutyl)furan-2(3H)-one;(3R)-3-Isopropenyl-6-oxoheptanoate;(3R)-3-Isopropenyl-6-oxoheptanoic acid;(3S)-3-Isopropenyl-6-oxoheptanoate;(3S)-3-Isopropenyl-6-oxoheptanoic acid;(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4R)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone;(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one;(1S)-4-Hydroxy-223-trimethylcyclopent-3-enylacetate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 183.1027 150.5 3;3;3;3;3;3;3;3 183.139_46.9 584015.1 727398.5 857266.1 426886.1 480918.4 270550.5 453718 345178.4 671603.2 3264664.5 433297.5 386401.8 412311.6 372516.7 367048.7 395064.9 423594.7 539428.8 1907570.3 481286.1 1350339.3 350809.4 421930.7 326384.5 479034.1 842110 744454.1 1765441.7 420409.4 371181.1 460982 385312.1 280188.6 1091997.5 345470.9 314665.4 306855.7 371950.8 338910 437187.3 503587 364570.2 405468.9 392224.6 3100057.5 304351.9 358756.2 343405.6 597372.8 495642.7 500424.1 548484.5 2896646.7 597987.2 580272.2 1704208.6 674521.1 644623.7 371717.2 486674.6 249906.1 192267.8 2005478.7 651258.3 414384.7 574840.9 184936.1 419047 420188.9 1585433.1 103722.3 105615.1 320946.9 1266041.4 538588.1 927832.4 114194.3 98120.7 217898.1 405108.4 499045.8 463949.6 2174755.4 47574.1 755647.9 201470.5 875001 1268485.1 390499.7 657996.4 459243.1 372013.2 283995.7 1062844.1 9216.1 118335.7 432065.2 657964.4 419390.5 474582.6 1349644.6 241136.6 305808.8 95566.5 1828343.8 1136040.7 230008.5 447070.7 168146.8 1303042.2 323770.1 208716.7 199374.3 253367.2 1315593.8 1850079 373817.5 279271 459329.8 127935.8 871109.5 574906.1 277373.2 479845.5 1200760.6 227819.7 308191.2 268468.7 539408.8 642903 112825.4 1115781.1 716287.5 72496.8 286735.2 896032.2 0 512613.9 126927.7 16791.5 201653.5 2243415.3 1688665.1 817672.1 617383.1 622577.5 1254132.2 1342660.5 1094748.8 966099 702079.1 425770.1 107766.7 110495.1 764027.4 130747.3 715944.2 1310063.7 496317 410153 571140.7 386159.4 73064.9 678989.1 451695.4 1936417.2 374399.7 538356.4 347253.5 225074 883357.4 473297.2 0 769050.8 248300.1 355836.2 355193.2 382102.3 1796748.1 516984.3 367534.9 1284684.6 368687.4 886988.6 394300.3 255271.8 1105869.1 601411.2 1548931.6 444809.7 270722.8 41645.2 1112784.9 687168.5 1690605 683001.2 1027709.9 450126.2 611502.2 378798 387705.6 524841.4 977522.9 280828.3 239821 709545.2 578128.9 442552.8 465830.9 1660276.6 259054.2 185486.5 490773.5 321983.5 382843.8 876295.3 495202.9 3280985.4 224614.9 177124.7 410011.5 588322.1 638867.8 554988.3 317308.4 426838.3 728595.3 622535 677165.8 521852.3 3077443.7 675949.3 215976.2 604614.7 328151.4 616126.4 451117.6 723182.7 1380459.4 323373.6 323479.1 439329.5 484910.1 381353.7 367005.6 459372.6 568753.7 183.139_46.9 - - - - - 183.139 46.9 4 183.1391_113.7 2639595.8 3219495.3 2408607.2 2679520 3953641.5 5004895.3 3041554.2 3039558.8 9378473.6 6234436.3 9785795.3 4936525.9 6537858.1 2970857.8 6628696.2 2773974.1 3181758.6 4159844.4 6890855.5 3391284.7 5182961.7 7291062.9 3565666.4 5561273 4948516.2 3145060 3111083 6486825.9 8047392.8 10629593.7 3444284.6 3295078.5 5597970.2 4549002.9 3629613.8 5000599.8 5624671.5 5901333.3 3343745.1 9126386.1 5294979.9 6016197 8166654.4 5516927.9 5742660.9 5354246.5 3507323 3100387.5 2881393.4 3019340.7 3514440.7 3092114.1 2719866.3 2904196 4523698.9 5048735.8 6128765.7 6092085.7 6902938.8 3331743 6499285.2 6903591 5787431.2 5133599.5 6487200.6 8584017.7 2063682.4 4186294.4 8108527.8 12104777.9 6057156.8 5860107.1 4242249 5712272.5 2675420 2814525.6 4482884.5 4329607.5 5182262.3 6085007.2 5359229.8 6206314.6 7195185 3460058.8 6163469.3 1768969.3 6542570.2 4064435.3 3887853.5 9068795.1 2267187.3 4831704.1 1758031.2 5552859.8 3921823.4 4786834.4 5845758 2553201.2 2484865.3 2881424.5 2958977.7 2717945.7 2817691.2 6197392.5 6053455 5434458.2 5017828.5 4465459.1 8147809.7 7510792.7 6756803.4 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695915.1 991469.1 34597.1 1386475.4 1308305.8 453998.6 24851.1 503098.7 311960.4 0 288557.6 382874.9 932071.8 854249.2 1276912.1 357441.8 1162934.2 1014385.1 248218.8 2060272.5 6187470.5 0 0 0 1253718 53271.6 123505.9 0 0 1483860.5 727109.3 504754.9 1212956.9 900486.4 276678.8 99615.8 444933.7 2387488.4 643801.5 560813.7 619654.1 0 286035.2 501236 632916.1 418431.7 487618.1 708874.8 1550064.2 818175.7 1601069.6 1687139.4 482512.3 2383279.8 216310.5 983271 1405684.7 855732.4 2014046 591711.6 1904305 620023.3 901937.8 1196691.6 2447005.4 1893731.9 2197090.7 1481635.8 712066.1 706461.2 927677.5 0 0 0 1117331.6 344076.9 680181.1 722919.7 371331.4 653796.5 996497.8 0 389058.6 498751.4 1030576.4 161768 885839.1 487065.9 817604.3 2037740.5 1368759.5 634195.9 1982809.8 732037.9 0 4394988.6 1056521.1 2022726.5 736229.7 931246.7 54003.8 1798089.9 2464922 952628 299738.8 121184.2 0 103813.5 987633.3 865685.8 321766.3 299202.8 65538.1 0 569132.6 0 161359.7 4239875.8 4965986.5 184.0193_20.4 - - - - - 184.0193 20.4 4 184.053_59 2002699.5 986045.7 2692820.9 2545209.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2915830.6 2765199.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2847162 2728129.8 1017238.4 629053 2582049.6 2679564.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2636098.3 2721548.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2484585.7 2527112.1 681624.2 506835.7 2262445.2 2214823.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131712.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2602404.9 2700498.4 482046.1 0 0 0 0 0 0 0 0 0 0 233943 0 0 0 0 0 29595902.3 0 0 0 0 0 0 0 0 0 0 0 37386.4 0 0 0 13955816.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632137.2 2626087.4 2600713.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3373977.2 0 0 0 2662603.6 2590934 0 0 0 0 0 0 0 0 3518357.3 0 0 0 0 0 0 0 0 0 0 2685802.6 2569389 654495 1958448.8 184.053_59 C19117 Cyometrinil M-H Unique NA 184.053 59 3 184.0592_25.2 5087446.2 8527641.3 6782031.8 7162075 15819211 10350055 7329949.5 13392560.8 11564442.2 10950849.8 10622459.1 13647658.6 11554715 15836439.7 9126405.2 9191541.1 12655457.1 13731177.2 8376949.1 13459934.5 13701700.7 13533933.9 6790873.4 8636183.1 8664046.5 7039563.6 7047898.8 9493438.6 15056817 10121169.8 13657058.1 15669349 8702495.7 11632022.3 10851421.5 9511628.6 9033131.2 7891468.8 11090797 12872536.5 5725279.2 12887407.6 9547083.1 12935872.3 11167671.6 11546345.9 10412672.2 11548697.6 7271883.9 7605445 9335757.1 9963632 8158283.7 7142308.3 10652773.5 9104744.7 12109516.7 12570289.4 10034150.7 11765824.8 15888484.5 18529549.2 10153115.9 11165418.9 16019126 11955134.5 11485550.9 11353671.1 11503254.8 10177018.4 18469088.2 10239620.1 11443253.6 7737012 6910811.5 7589840.3 9724734 12139636.5 8315336.2 13256490.3 6719950 14093730.6 14077786.1 10289599.3 9419004.5 11992775.4 10230062.3 11048761.1 12395389.8 7746524.9 9660941.8 5877532.6 11019599.2 7153666.9 10814201 7660109.9 11221063.7 7139974.2 6849159.5 8913820.1 10513843.1 7919398 7672699.4 7743967.1 7206614.2 6318715 12467855.5 13585126.5 8484853.9 13882140.5 11170372.6 11889642.3 12201852.6 10195375.7 12844123.1 12194609 8152923.1 13458440 11724808.6 8525649.7 12213385.3 14539855.8 11115751.4 8433776.8 13805591.3 12488086.9 7185441.7 11220365.6 11889751.4 13333088.1 11038693.1 9912278.6 11524792.9 13272008.2 11980079.4 8863271.7 11141317.3 4122113.1 7905553.6 7772600.6 11545114.7 11801495.1 12138538.3 9974588.9 11601956.1 15425793.7 8443727.9 9033032.1 10753738.2 8759034.2 7089865.7 5326676.2 14142243.2 13070862.5 5852167.6 10095858.5 6908043.6 11259475.1 10766021.3 10117670.7 12681240.5 12029117.1 9670038.4 9233142 12857822.1 8891986.3 8632502.4 9737403.1 11902992.4 7206829.7 10155754.6 9104899.8 12063917.5 7862025.7 6309317.3 9380063.8 11835501.8 10895720.7 16026747.6 12285383.4 12229826.8 12160549.8 8841022 10314127.2 13409565 11083740.4 10685176.9 8560585.3 17011232.3 14255599.1 10747675 12443631.2 14920823.2 15124353.4 11781637.2 11784238.9 5755173.9 4534264.6 8898329.6 9893430.7 7470839.4 7524267.4 10400665.8 9470646.7 14777359.3 9750643.3 13562082.4 13387064.3 10538949.2 8693943.1 10170923.5 9940314 9341108.1 12746588.4 15680793.9 9314120.6 11139353.1 10914668.9 11803907.9 15426849.3 9881919.2 15330559.3 7846904.4 7490886.9 10278177.5 17572668.7 11382203.2 14828866.2 9005648.3 11353604.8 11781753.5 10131779.9 11370194.6 8914508 4437959.8 8096803.3 6050230.5 14744650.8 7438258.6 12712246.7 12276617.6 11294217.1 8165910.6 7542472.6 7486161.3 9496565.7 6754091.1 184.0592_25.2 - - - - - 184.0592 25.2 4 184.0729_144 1785197 705703.6 548850.8 419832.7 0 1317053.7 545720.7 998336.4 740321.7 1558426.7 823211.7 853700.5 1510127.1 1531479.7 1395278.4 987490.8 1384674.2 688397.7 874643.2 1126107.9 1835117.8 1050423.2 1234776 1461979.5 1672127 600954.7 626418.4 934909.4 757688.4 1213837 1844805.8 1603294.1 1093347.2 1471689.7 1086681.5 1999834.8 1383091.6 1123060.2 1425361.4 995732.6 1900695.1 713780.9 1708695.8 1574440.9 2130394.6 397745.3 0 0 347244.2 1061816 1434087.1 1052355.6 701632.4 755550 1264114.3 1449807.9 652462.2 866524.5 753691.7 989108.7 1795345.8 993482.9 968144.8 707496.1 1378237.2 2022775.6 1239782.1 998526.9 1560345.4 876942.5 1115299.1 932494.5 653179.3 691412 906484.4 891735.7 1136603.8 640483.9 1799543.2 1952198.7 3167442.7 831668.5 2423812.3 1346591.2 1353737.2 986620.3 563700.7 1092368.5 2141843.8 732311.2 994248.3 1506224.5 976523.9 1300390.3 1843789.6 1974981.2 687575.9 927284.9 766574.8 938187.9 1260916.1 874026 839555 829965.1 857457.9 1581685.3 1103739 848517.4 2499492.5 1377849.2 1437193 1246568.5 653705.4 960118.4 937368.7 1570919.5 1998693.4 758015.7 1546656.5 874306.9 703577.8 726459.2 792819.7 885972.3 861462.7 1854480.6 811988.9 899802.2 739654.2 1522822.3 543059.1 2115614 1031833.6 1287583.7 2375778.5 0 1785436.9 1279761.2 744069.8 0 2375280.9 914787.6 2629755.1 809185.4 1335493.8 1501993.1 993295.9 1263445.6 1253581.4 844940.5 355843.6 288144.8 943770.2 1671912.1 2279130.8 859753.2 1060812.4 1624515.4 1464221 656602.9 1229404.2 0 2050444.7 1090439.4 888299.6 923710.8 2204338.7 711523.9 826339.6 1893574.7 2455662.9 603504.3 1145741.8 1055728.5 1028925.4 1101550 1345955.3 613626.3 1666437.4 1660179.9 2086480.8 1779356.3 942572.3 551147.7 1046208 1100347.2 1718457.9 1466022.8 650570.5 957620.4 962932.9 1023240.9 480880.9 1646822.9 1057459.1 1940811.3 1510134.3 730545.1 607132.8 2285104 563680.3 1005997.5 789424.8 953747.4 944177.1 1805264.5 1934164.3 1496599.3 0 967031.7 661105.2 1149037.6 526580.3 538573.9 1649933.3 1101584.9 461235.5 1740713.9 1936831.2 1100409.8 2036672.3 742010.3 841707.9 513486.6 731513.8 1178399.6 1698893.7 2232660.6 1234696.8 938827.6 1288345.2 852437.5 937609.3 1060304.4 1000780.7 2158150.8 1233573.9 939831.3 1239492.7 2459633.3 1228401.3 835832.2 563849 822153.2 1314178.8 931735.4 1891997.6 184.0729_144 C00588;C00588;C00588;C00588 N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;Triethanolamine;Trolamine;(R)-2-Methylimino-1-phenylpropan-1-ol;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide M+Na-2H;M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O;InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O;InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O;InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O 184.0729 144 1;1;1;1 184.0729_24.9 15994828.1 8761841.9 10723279.8 10213880.5 20755960.8 9116951.1 9991479.8 10140956.5 10802005.1 8996736.1 9656475.2 10963777 12474730.4 11479064.8 9634439.1 10930780.7 11673224.1 11039464.1 6805513.7 9846982.8 12623269.9 9920306.5 10840910.9 10107431.2 12151277.5 10113251.1 7604842.4 11287580.3 12544027.7 10005344.2 11786346 12883204.9 8933378.8 12209206.3 7502006.8 9741585 10010963.1 10187973.8 9186483.8 10697863.4 14728587.2 9144323.4 11946856.1 18427555.2 14927095.9 13415524.3 20537657.3 20951619.8 8041329.2 7848136.8 16331571.3 9943560.7 7756387.6 6902267.2 9523926.5 11732712 13782253.5 12629669 12596654.4 11141945.3 11594188.1 8626319.8 11883533.3 9990185.1 9656743.2 15867003.7 11859155.1 14962510.3 13912813.8 13186911 9415540.1 10048926.2 14942823.2 17458806.6 5552910.4 6492295.2 11965934.6 15453658.5 13662317 15930355.5 12279981.8 17077094 16512479.4 14513260.6 12664218.7 12213110.9 14013679.2 10782651.9 10955429.1 11189473.4 12036608.1 9166098 12867831 14397991 14332528 10475467.6 13391947.4 4933494.5 5135244 6633630.7 9498800.3 6642802.6 6725554.2 5365669.1 11269166.3 10035089.1 13620524.6 13185396.9 14135529.5 14054705.3 11838865.6 9654360.9 11569331.2 10210320.5 14490646.9 15175113.7 11234339.9 10459300.9 9916323.4 13960433 10783591 11587390.5 10017822.8 8973070.9 12989316.4 14019780.8 6800373.7 12476763.2 13591675.3 13081952.5 10329012.4 12538499.4 12358402.1 7789815 14093273.8 10725309.5 10253746 11073641.3 11542755.1 20979432.7 17940452.8 12719036 14903527.2 13718106.1 15104343.6 13354359.4 10742453.6 11163750.9 12900875.4 9278226.8 8355217.3 5693843.6 10515542.2 8935661.8 11745217.1 4824779.6 13671731 11196826.7 16372042.4 12209778.8 12528501.8 15042769 14644219.8 15183446.3 9624872.2 10431379.8 15359605.6 12948299.3 7930367.2 14852809.5 15392891.7 9604387.4 12230020.4 8350913.6 5597125 14769179.8 15354856.9 9861961.1 9085959.2 14895612.5 13408046.1 13182889.8 10313158.3 18057876.2 11547569.1 10838400.5 9368414.3 8196451.7 13731131.6 16843196.5 13629069.9 12227028.2 15396656.7 10660282.1 8951074.6 13148882.5 9230567.8 5979179 8068821.7 9843771 7440163.7 7145078.8 10537138.6 8746678 13276491.4 9109150.2 12750288.3 12310986.9 10625493.8 15531893.4 15857054.8 14596131.7 9580452.5 14175076.8 14998564.1 15388925 11150772.5 13005681.7 15928741.2 11917273.7 15070877.3 13970840.7 9282390.6 8610304.5 15905822.2 15603364.7 14033462.7 12001615.2 13817109.1 13317467.4 14849848.2 10668207.3 12055771.8 12976012.5 3657042.1 14380898 7714894.9 10100949.1 10285698.7 15980983.4 6585429.1 10390412.9 13259067.2 6734536.2 5990635.6 8169999.1 8244553.2 184.0729_24.9 C04351;C06746;C06771;C11487 (R)-2-Methylimino-1-phenylpropan-1-ol;N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;Triethanolamine;Trolamine;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide M+Na-2H;M+Na-2H;M+Cl;M+Na-2H Multiple NA;InChIKey=AAWZDTNXLSGCEK-RKGSPJAZSA-N;InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N;NA 184.0729 24.9 4;4;4;4 184.106_42.3 0 0 1737108.7 1578757.8 0 486671.7 453925 327037.5 581220.3 0 399859.3 0 0 0 338377.2 0 841282 0 845655.3 0 0 0 500616.6 0 499505.2 3469465.9 0 668096.2 0 0 0 520897.3 490760 0 0 304807.3 527846.6 384454.2 0 0 714667 0 778256.1 516607.3 511396.3 678669.7 638302 867917.1 1464961.2 0 0 4052545.1 0 2896161.1 851187.9 0 581666.7 691208.7 517617.2 593619 463640.7 628111.7 470528.1 904640.3 637673.9 518013.2 525952.7 0 421393.4 442767.7 554810.1 571080.8 709139.5 866020.8 355199.7 0 443440.3 563052.4 0 470857.4 824606.6 402002.3 614588.1 377800.3 638404.1 709426.9 758101.5 481655.7 752912.5 459226.4 666262.6 837194.8 578524.5 901789.4 523241.7 0 455281.8 908247.5 642423.5 1894108.1 1036253.1 670308.6 3702702.7 688844.7 1538663.6 1234445.7 667388 350650.3 0 563716.6 814699.8 816766.1 525769.1 606115.2 1176185.3 504912.9 848463.6 310021.7 321019.8 817395.7 322451.7 668083.8 500109.9 0 1016420.2 388952.3 789624.9 0 485960.9 284563.4 9127 0 550909.2 912132.6 217054.2 747913.9 0 129127.5 705599.5 567800.9 902016.2 453838.1 355007.3 422026 983935.3 0 2385902 1444141.6 1234344.7 0 1270110.1 235731.5 0 0 542371 193258.2 1256151.6 636959.3 183351.4 0 2472234.1 515452 234328.8 92720.8 1130442.4 604160.6 265592.7 590765.4 247134.6 1108099.7 99157.7 205921.9 0 2752791.3 332386.7 1449551.2 156898.8 775298.4 578867.9 2071202.9 1205602.2 0 708394.2 737851.6 787388 0 778991.8 0 519600.4 349127.5 597025.1 557451.7 0 725091 870600.2 1878717.8 735571.4 480306.4 0 1304920.4 70032.6 0 2387720.9 1332410.7 642665.7 434738.3 0 794124.1 540888.5 0 967581.5 1020652.5 1123054 1141208.3 444804.5 89778.4 870203.2 0 0 346005 906954.5 1039527.6 0 731312.3 1459794.8 810607 555541.9 272858 315847.2 944977 168245.6 710460.4 466451.6 0 641684.4 288620.5 898197.6 1470288.1 0 1600969.1 998667.9 794785.7 0 0 0 1351834.5 466264.9 184.106_42.3 C06495 Compound III(S);5-(7-(4-(4-Ethyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M-2H Unique NA 184.106 42.3 4 184.1423_113.1 273881 324886 273154.6 274780.8 511216.6 542845.6 396710.4 298328.1 1047338.1 788462.7 1186582.6 508406.8 715298.4 304806.2 709087.5 305749 312974 709060.7 974811.3 578825 528283.7 861704.7 353889.1 565489.2 642641.6 327850.1 316538.2 830993.4 884071.2 1084257.3 386960.1 346694.1 593422.4 434485 596725.3 511554.4 593903.2 617135.3 350078.6 979647.9 588044.3 644887.4 924534.8 564978.8 706230.4 618102.4 359100.7 317976.2 310444.8 320281.6 410062.1 373629 288636.5 296163.3 838862 606064.1 699759.3 682427.4 822417.9 376334.8 698293.7 839503.3 596177.4 707734.5 719788.3 923533.5 192239.3 539958 908350.6 1357550.6 689340.3 643574.6 468688 599913.6 289885.5 308011.6 473074.8 464543.5 556014.3 814624 558757.8 707312.8 790010 375900.4 712569.3 178342.5 750223.6 514732 439466 949299.9 216820.8 548466.3 167847.7 591248.5 402804.8 553188.7 622110.7 238829.7 244390.3 328591.6 300339.2 256477 251590.8 629021.8 732017.2 610527.5 581950 560524.7 922517.2 874877.7 743937.9 625573.9 838017.8 238177.6 690042.9 584987.7 868524.9 464827.3 617552.2 1120206.3 204957.3 588216.2 433375.1 266950.8 407205.7 848603.2 405588.1 345746.8 436805.1 622542.8 468526.4 1079763.3 501953.3 718236.3 496209.6 919931.3 440372.7 0 1022268.3 780856.6 410598.7 720480.8 233817.2 232927.1 484880.6 975638.2 361581.5 352201.3 362321.2 379475.4 340475.8 284131.7 366946.7 505377.1 1332242.6 568833.9 573418.8 516226.4 435769.8 528366.3 582660 476784.3 386025.1 780952.1 799389.7 1393968.6 713367.5 939323.9 556344.9 553028.2 656593.9 227153.4 509088.3 328225.6 260797 463565.9 489987.1 441193.4 765304.8 576720.8 636544.8 634309.6 894799.5 499003.2 525544.5 376610 923398.6 248977.5 574449.1 660727 360169.6 392919.3 452103.7 581227.5 1010470.4 513957.7 438047.9 331351.1 335703.4 357201.3 300023.5 295275.7 966016.2 667372.8 648729.8 969976.6 644293.4 639358.2 632531.4 568248.3 271310.6 318353.2 1059287.1 539619.9 400825.3 1071637 945795 512398 475829.4 690476.5 546773.1 683709.1 318848.5 280586 535953 542561.1 942371.7 313240.8 774526.2 393346.1 540014.2 429802.4 446962.4 754554.7 0 1100355.5 486078.1 604425.3 678569.1 625372.5 158285.7 665524.9 401173.7 282025.6 258468.1 346378.6 275986.1 184.1423_113.1 C08571;C12295;C13823;C13910;C19420 gamma-Undecalactone;2(3H)-Furanone 5-heptyldihydro-;Citronellyl formate;11-Undecanolactone;Undecylenic acid;Undecenoic acid;2-Ethylhexyl acrylate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=DZNVIZQPWLDQHI-UHFFFAOYNA-N;NA;InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N;NA 184.1423 113.1 2;2;2;2;2 184.7727_255 0 0 0 0 0 0 0 0 0 2431236.6 0 0 0 0 0 2735850.4 0 0 0 0 0 5553822.2 0 662678.8 1879030.2 0 0 0 1450664 1418262.7 706005.7 517599.6 1228742.2 851242 1018626.7 1423405 460956.1 1045853.9 0 467916.7 0 0 1689644.9 1027031.6 1865017.7 471413.4 2117165 1249136.6 0 0 0 0 504437.6 0 514389.4 370350.8 1070666.1 2905071.7 1466940.4 968585.2 1829213.3 1689995.8 2328934.7 1287682.1 2113416.4 5054889.2 1524705.4 1056243.8 1872782.5 12285.5 2289120.6 14810.2 3283732.8 1903664.1 0 1502324.6 72540.8 1999806.1 2062316.3 2671929.1 2070509.3 2452802.5 1719646.8 1487536.7 1197746.2 891542 1739862.7 1218816 2482573.9 1228509.4 594370 3615813.1 725475.6 465465.1 3642376.2 727390.7 354766.3 0 182904.6 0 1804474.5 1210669.9 3219343.6 478531.6 1072376.4 4324258.4 2212309.1 1752363.4 2843830.7 443000.5 464474.5 3568761.1 14196.4 702170.1 1011855.8 475973.2 1453971.1 94244 1843016.2 1704734 280180.6 3124215.4 1033643.1 0 1956735.2 2160396.6 2409347.5 806393.5 578851.1 1123693 807969.7 2644503.5 2959123.9 2747354.5 1179087.7 1228447.1 967429.4 0 526166.2 806507 662833.5 1247896.7 675815.4 555800.9 1283508.7 1079081 0 3461207.4 1142174.9 427618.9 2528367.1 1014401.3 1195816.6 798685.4 1839807.4 887883.2 1227324.5 846622.4 1043830 1868094.9 928685.3 1126846 1110274.9 2665916 1968431.4 1644849.5 1976412.8 2439252.6 993727.9 927803.1 1078434.4 476215 910967.9 1058051.7 1212493.5 674709.9 2272561 691892.3 3011781.5 1378469.5 1303235.5 626797 797488.4 2658341.2 3255395.1 1174018.3 1288019.7 724438.3 790508.9 1314537.8 179036.9 905086.9 1975737.8 1820439.9 6157572.4 913649.6 1627650.7 3794181.8 1097444.3 1063530.4 0 1069154.8 3255860.1 1704317.6 736960.4 803071.4 1061985.4 713388.7 655445.5 868502.9 1527261.2 1449976.6 812214.9 669655.2 2052419 863694.8 3982253.8 1236306.2 800491.8 873783.7 4787574 3953816.1 1410279 2179052.6 3701643.4 2505250.4 866714 1207908.4 2074911.2 773910.1 142177.4 2813697.1 1042169.4 1171432.1 0 1517152.8 420892.8 2993413 1135957.4 1390048.8 403892.9 635683.5 764691.9 0 934128.5 0 1042207.3 184.7727_255 - - - - - 184.7727 255 4 184.8316_30.2 0 3338871 1653586.3 1582850.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1543234.5 1535084.9 857010.1 0 2330003.5 0 0 1628503.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2125258.4 2039311.2 3389389.3 1493239.5 1425937.3 1134507.3 0 0 0 0 0 0 0 0 0 0 0 2618404.1 1853839.6 0 0 0 4190380.4 0 0 0 1251409.4 3001084.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2221697.8 0 0 1299758.4 0 0 0 0 1727782.8 1250963.3 1993639.8 1920527.3 959650.3 1733675.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700556.7 0 0 0 2028699.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2775141.4 2052816.9 1419417.2 3758345.8 1499727.7 3142783.4 1286531.3 0 0 0 0 0 1340827.4 0 0 0 0 0 0 0 0 0 0 0 1390197.7 0 0 1271925.2 2712448.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703513.4 2138173.9 2363971.3 2100960 1304182.6 1454003.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2959902.6 1115139.3 0 0 0 0 0 0 0 1379683.1 0 0 0 0 0 0 0 0 0 0 0 2078733.1 1664364.9 3441753.7 0 184.8316_30.2 - - - - - 184.8316 30.2 4 184.95_104.5 11628935.4 2622314.8 2773408.7 4375164 7789362.8 6564375.8 7680078.8 8364746.9 7906735 7825890.9 5785362.1 7979186.1 8016364.1 5842879.4 7443137.1 5204645.7 8103224.4 6350874.7 8477826 7830362.4 5401085.5 6065239.2 7750517.7 3032300.3 5371076.1 4452203 3517175.4 7642318.6 6581640 8322201.2 8560885.3 8422854.2 8303087.6 8221616.7 5426691.4 8910598.3 8491720.3 8714595.4 8294241.5 7672274.5 5490840.9 5265543.7 5357519.7 3842545.5 8120840.5 5660149 5816745.2 5484676.7 5238150.5 5309087.9 4515207.4 2267761.1 3907165.1 3166132 7578723.1 5442587.5 8334775.4 8159239 5618935.3 7885932.6 6498393 6332968.2 7767142.5 8059636.7 6946139.8 8106260.9 3726083.4 8070051.6 8042338.7 8090826.1 8211815.2 7624212.2 7877059.4 7911249.4 2522839.3 4661242.8 6281391.1 3840827.3 8045347.9 7979144.6 6076515.6 7894040.6 5758675.7 8294167.7 8597842.4 8238993.6 6421675 8453428.9 6101034.3 3531144.3 5860836 8756379.5 7844869.7 4207908.4 8761376.2 8585337.4 8632649.4 4166812.3 4072802.3 3613901.9 2873363.3 1941766.8 1310432.9 3309377.5 7316481.7 3102618.9 7258448.4 7311644.6 8081388.8 7121192.3 7452930 7253536.2 7709444.8 7100787.3 7728364.2 7927442 7797842 7569150.1 7249578.7 7293937.4 6191073 7647714.2 7785792.2 3677594.6 7963351.1 8076237.4 7912588.2 8034911.5 7807666.4 8039756.6 7819690.2 7875356.7 3656945.3 7878187.3 8151338.1 7744076.2 7990951.1 8427152.4 8349954.1 7968318.7 5472710.3 8378634.2 6434220.6 5949684.9 8282234.8 7867189.7 3537499.4 3668372.8 3865582.3 4753576.2 2540350.3 2212356.2 6850079.1 7761710 7309694.1 7699293.5 7706856.4 7709162.1 7321009.2 5528612.2 7341249 7325501.6 7490910.7 7669188.7 7661851.2 7069698 5104033.3 5530763.9 7826284 4944713.3 7885108.2 8028059.2 8185805.8 2331561.9 2367684.1 8162613.4 7947006.4 7920482.3 5442825.3 8201667.5 8041240.9 7749753 8659625.6 8341986.2 8219147.3 8294701.9 8321375.8 5244863.2 8255481.4 8212636.3 5368501.5 8716368.1 5211909.8 8830399.3 8528324.6 8393410.2 3353712.4 5401510.7 1873736.7 5347726.5 2043816.9 4419936.4 8687575.3 5934646.3 5928433.3 8394297.6 7835072.4 5347667.6 5400868.9 6923404.5 5767399.3 4498528.6 5966001 7473920.5 7989607.3 3340752.2 5715801.1 7632657.1 8210697.3 7917494 6487872.9 7524498.3 3879618.5 2548899.8 7989467.4 8218853.7 7911868.9 7982748.4 8472578.6 5777949.7 8331112.3 8011422.2 8797684.6 8812255.1 9215225 7209720.1 9099757.7 8409604.6 1991480.9 8931186.5 8797803.9 8828740 6045333.3 3665816.2 4845754.6 6415122.5 9107262.4 184.95_104.5 C01892 Asparagusate;Asparagusic acid M+Cl Unique InChIKey=AYGMEFRECNWRJC-UHFFFAOYSA-N 184.95 104.5 4 184.9599_66.8 1155181.5 232442.7 341025.5 354120.5 1088300.4 1009158.4 347878.6 1107465 501596.9 650744.8 695963.1 900897.3 776508.9 690422.5 704156.7 927239.2 810187.6 531582.1 908619.1 606127.8 943291.7 1175683.1 1168871.4 764339.5 1339907.1 250386 261761.5 588096.8 936629 381778.9 870417.6 871754.1 633472.4 1208329.2 408669.6 468875.5 826924.5 1205225.7 998779.7 569735.8 323882.3 444475.8 662259.6 1042972.7 534555.8 922534.6 914762.1 914791.6 279762.7 385836.4 289921.2 140079.8 421510.2 126006.2 863122 1008278.5 628251.8 684792.8 756696.5 1065733 744926.1 995414.2 1044517 1231517.4 995540.5 1220109.4 769787.1 1065966.8 1247995.3 774334 907537.1 849672.1 989379.8 899485.1 119753 169085.1 683847 895629 912876.8 952949.9 699208.5 936555.1 989791.7 1002416 488476.6 911273.7 626648.7 999388.5 746998.8 425588 1014441.8 455800.3 410772.8 896513.1 946571.5 731378.4 491704.6 113967.4 409922.1 149131.8 189430 245421.5 326715.5 920266.4 384282.2 767338.1 623889.9 256519.3 1446038 728462 1171102.5 656092.1 725610.8 1096345.1 873041.7 1015931.7 936028.6 958973.4 1035964.9 683711.3 818217.7 920602.6 723678.8 242684.9 978542.3 708331.3 569310.8 982978.6 797435 798562.3 887976.7 252013.8 688383.5 512342.8 342648.8 876805.9 916148.6 462426.8 787964.5 971972.5 732130.3 643127.1 1179741.6 962167.8 806348.8 1360906.5 321153.1 575648.8 224032.6 357938 451490.6 394742.6 435042 1068117 695792.1 581695.2 764568 967116.6 529731.2 1093477.8 285669.1 900440.3 750251.7 1030259 517551.9 749622 418046.2 614340.8 1056826.2 1308120.2 877961.5 941347.7 959298.8 331872.1 425540 1056756.8 872796.8 1515729 800306.3 1082366.1 875121.6 407070.3 958257.2 685895.9 397882.7 728472.8 1323507.2 956033.5 892611.3 621649.4 453645.4 870780.4 450028.8 566496.4 408340.4 591040.6 354325.3 368753.9 358551.6 247965.2 286001.7 275061.3 914921.5 1040618.6 1263655.7 982451.6 716106 550416.6 996213.9 484665.6 649411.5 1075961.5 1000137.8 1062510.2 1273768.1 615709.9 447960 896578.5 820600.2 733206.2 430524 980773.7 933088.6 216846.2 1016775.1 746599.2 953690 1101607.3 1036558.8 553014.8 831211.1 552770 906677.6 886066 286808.9 502408.8 595411.9 982928.7 335881.3 725630.5 1026357.2 1177518.5 414816.5 306933.5 254233.6 272797.4 504857.9 184.9599_66.8 C18404 Profenofos M-2H Unique NA 184.9599 66.8 4 185.0011_37 0 0 0 0 0 0 0 0 3101648.1 0 0 2536517.5 0 0 0 0 0 0 0 2762685.2 0 0 0 0 6412359 0 0 0 0 0 0 0 0 0 0 0 0 5815682.8 0 0 3345205.8 4294040.3 0 2262375.1 0 0 0 0 0 0 0 0 0 0 0 2745740.4 0 0 0 2585693.2 0 0 2868838.1 0 0 3212118.5 0 2388263.2 1331581.5 0 0 0 7442610.8 7351942.8 0 0 0 0 0 0 0 0 0 2262311.2 0 0 0 0 2501893.9 0 0 0 0 6543188.8 0 0 0 0 0 0 0 0 0 8564085 0 0 0 0 0 0 0 0 0 0 0 0 10113563.3 0 0 0 0 0 0 0 3211041.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5412955.4 0 0 0 3551886.7 0 0 0 2253925 0 0 3036867.4 5807055.9 0 0 0 0 0 5489966.9 0 0 0 0 2080931.2 0 0 0 3962927.7 6765336.4 0 0 0 0 0 0 2701399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5111903.5 0 0 4085255.1 1338490.7 0 0 0 0 7440837.4 0 0 0 0 0 0 0 0 0 0 0 0 0 8045794 0 0 0 2806484.7 0 0 0 0 1450832.1 0 0 0 3245068.6 0 185.0011_37 C07088 4-Chlorophenoxyacetate;4-CPA M-H Unique NA 185.0011 37 3 185.0123_195.1 1415313.3 1614684.6 1130696.8 811462.1 852812.9 844315.7 803930.3 871497.9 787592.9 744000.2 898001.6 742111.9 820007.2 669916.5 725757.2 764576.4 741033.7 794914.1 853742.1 906953.8 713345 765930 717676.5 567926.4 961539.5 625663.3 635121.1 843646.6 777659.3 1148597.6 774925.7 794210.4 1506282.5 846322.3 697748.6 863562.2 848680.6 746978.5 916540.5 1740935.2 1590255.9 1467724.6 1456486.1 1477096.8 1214442.7 1308573.3 1365290.1 1493094 1356695.5 1394997.3 1591832.3 2118186.9 1047501.1 851500.1 999153.3 791185.4 1055674.8 825914.8 1649094.7 1601363.8 848595.4 664823.4 667444.4 688728.6 714217.7 619969.6 770152.7 962670.4 1071839.5 955231.9 637664 708245.7 909219.5 1107247.5 886787 943641.7 1410175.2 1292831 1301228.6 1346665.6 873435.3 1340384.3 1130768.9 1570094.4 729604.2 976448.3 853295.2 823506 1371950.5 1048290.5 937081.4 677278.2 1152065.3 852657.8 1303897.7 754256.2 944797.5 859849.5 805992 1587948.6 1738989.5 1175669.6 1134615.4 1300028.3 1281362.8 1267669.7 1321365.5 1631675.3 1073579.4 899745.3 1117285.6 868979.8 1081411 801381.2 672334.4 833005.6 645432.3 795774.2 1013813.9 862269 948818.7 756003.8 808917 1022062.1 911581.5 979252.5 1277709.7 817470.9 764421.3 905331.6 925390.9 830119.4 891971.1 702137.9 944889.4 819451.3 958369.2 1033714.8 894171.1 756570 1140225.3 639428.8 943383.7 875683.7 934359.1 1038636.6 872411.5 822099.5 2672587.8 1878584.2 934917 971878.5 1463144.8 1184581.9 1166764.3 1081477.2 1187666.1 1492027.7 1523178.5 912539.2 831218.3 1407204.6 1077610 974661.4 588215 1117100.3 979193.7 843023 499180.3 675094.7 905692.5 785428.7 903530.6 870767.1 633691.9 498523.8 733426.9 986674.9 833220 833552.1 762866.3 740571.3 1161944.6 754787.6 1285207.4 1266940.7 627142.8 1284860 1100189.6 798842 1384286.4 1161863.4 1268698.9 1463414 871362.1 825333.7 446232.4 1327050.1 1952918 1599281.9 678403.5 661788.3 491404.7 796657 597716 603088.3 934708.2 1454547.9 1609579.2 1329206.3 1609108.7 1429552.5 1015767.2 1496679.6 1399892 1275521.4 1174128.3 1093141.5 1047793.3 901128.9 1316650.4 1433589.4 1177930.8 1064218.5 1281920.2 1207887 1091829.5 1372831.6 843821.1 1294916.4 905054.2 1345546.8 672432.9 678625.1 780040.6 981069.4 1161370.1 914786.1 438100.2 897054 1014917.8 595723.6 1159797.3 794289.2 444792.2 1789092.1 838232.7 185.0123_195.1 C18379 Calcium propionate M-H Unique NA 185.0123 195.1 3 185.0223_169.6 439125.4 263909.1 248985.7 327507.4 354240.4 298157.1 394321.7 379341 332387.5 310908.4 414345.4 276639.7 284122.2 446443.6 388746.8 230951.8 351597.8 208080.2 372858.6 281473.3 432547.4 350244.4 330579.2 399249.8 331264.6 274909.4 276436.9 215124.2 276895.2 331041.5 432000.7 383051.4 312100.6 305114.8 278236 386646.5 282400.5 260921 367368.1 559928.4 618645.4 618327.4 602650.8 525647 550008.2 509622.3 394391.6 508125.2 299770.9 350357.4 297324.7 230773 123513.1 152719.9 496893.5 315009.8 355399.2 333331.1 477032.3 446510.6 375806.2 261791.4 389606.7 312568.7 363011.1 239264.4 429628.8 375645 434939.4 476836.3 403092.7 473849.6 210335.4 353757.3 165248.8 207184.8 456150.9 422597 470971 341030.3 462403.9 516013.1 487930.8 447869.2 444950.6 450542.6 433895.3 453661.2 523973.6 469123.4 303155 423581.3 449378.9 438415.2 455892.9 356693.6 426757.5 252099.8 173981.1 234726.8 189469.8 178367.6 219323 213671.4 436263.7 551813.5 509063.2 351474.9 443182.9 301131.4 459508.2 427239.4 171097.3 359750.1 311772.6 505231.7 399192.5 342834.6 493685.3 440808.4 498773.8 430672.4 499986.2 237988.6 447505.9 583164.5 388972.4 334257 304189.4 378435.4 512789 368041.8 427107.3 264301.9 335064.1 350109.6 339652.8 267798.5 518171.3 347926.4 359891.9 417802.5 369643.1 406298.2 394584.7 444098.2 228268.7 320622.7 239050.4 179977.2 388137.7 261865.6 236737 338337.1 349039.7 438623.1 447371.1 527962.2 383049.3 453647.5 515093.5 364192.3 336461 259570.1 442819.1 278006.6 346153.1 418703.9 330933.7 279254.2 451945.2 474486.3 290575.7 218021.3 239544.7 271413 409349.8 561160.7 237871.7 412249.7 384018.2 549559.3 516251.8 461528.3 370497.4 471835.2 464927.2 362490 323603.2 314000.4 396531.2 454999.7 250706.7 526955.6 384123.5 497556.6 393716.3 154484.9 204486.5 182066.5 211593.9 199342.7 392513.3 242893.3 341156.7 381626.9 411443.3 502591.2 346001.7 507918.5 326287.3 533837.4 501336.6 496813.9 549760.2 271307.6 184437.8 525839.3 507554.4 492404.5 531445.8 362197.3 279303 204605.3 425308.1 406125.3 402439 419540.1 399619.2 512971.6 401861.8 451528.9 455817 390813.7 236311 335680.2 429513.5 389188.4 347941.5 317214.5 469444.3 348188.1 278428.2 294175.4 249913.8 219090.2 414174.7 185.0223_169.6 C03657;C06986;C10335;C14093;C17018 14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Droserone;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 185.0223 169.6 4;4;4;4;4 185.0223_25.4 587889.9 765623.4 282923.4 578149.9 388263.5 1217590.8 1553083.5 1676229.6 1741314.4 3138556.3 1130144.4 1281691.3 982170 388258.1 1712378.5 690354 855942.2 1648003 146893.9 1230075.4 1549612.4 736829.5 1198641.1 211303 196258.7 436832.4 266327.4 5031894.4 819045.3 641274 1145648.7 775869.6 2088296.8 740681.1 476250.3 370005.5 770322.1 354885.1 963214.3 365661.7 126296.4 806425.2 578663.9 349669.5 39047.6 79776.6 962599.8 241555.2 348248.7 215741.6 1162958.6 2378886.2 2325956 2125591.6 288573 349056 615481.7 1094160.7 311187.8 586461.5 407399.3 228888.2 641021 394297.8 464666 379214.3 579659.1 1110265.8 487282.5 270368.7 324715.2 1138237.3 297630.6 243996 1177174.2 1849036.5 349038.2 523076.4 789879.5 658236.9 1456830 330308.8 992362.1 861262.2 321203.8 609029.3 1043168.8 555486.7 701045.1 5268007.5 352025.8 587190.1 3181794.1 268452.7 451768.1 542348.5 1325445.8 823658.1 695828.6 1773857.5 2721253.2 784714.8 758282.9 791533.8 285107.2 700704.4 118516.3 2379172.5 278753.1 2591034.7 1403299.4 902928.2 665748.8 183034.5 532465.9 916473.6 732570.6 302101.8 625234.6 851584.9 2613850.9 440394.2 267528 727045.3 691140.7 805911.7 1220288.6 143495.5 573645 2094774.1 187249.4 290582.9 1412571.5 1336022.4 34151.7 826385 385.5 176366.5 171878.7 26859 1541617.3 497995.7 399662.5 283008.5 2134048.1 805205.2 561052.8 2652907 3690850.2 1064351.5 133742 331289.9 2528810.4 172604.5 1615116.2 48235.5 134.5 728301.3 1785437.4 729279.9 2094257.7 675597.4 289330.1 667870.6 120534.3 1269973.1 294161 470724 980941.8 810427.8 186500.6 10890.1 371049.8 167548 124022.6 130333.8 54440.8 2148908.9 954112 1288739 1719124.9 1952292.5 496680.2 398312.5 3383781.7 1727490.2 619021.8 40489.6 369796.3 488493 739108 35928.3 848809 3364913.5 2931026.6 827617.9 1106880.3 1003869.2 1196402.6 1218799.9 508620.2 389754 277532.2 231140.1 350951.9 382077.2 911944.9 436500.6 3734950.2 447157.6 934638.9 754972.8 3979069.1 407321.4 981596.4 398635.8 357666.6 504621 443826.6 326384.7 262565.4 619616.1 690863.9 282299 1854008.1 1245827 554482.3 2467492.8 687197.2 2060770.3 409926 3737022.9 511010.7 828386.8 347493.1 1055856.2 1745294 1442473.9 385041 646114.8 882261.9 490195.8 332647.3 322430.2 507835.7 1172020.6 654297.2 185.0223_25.4 C03657;C06986;C10335;C14093;C17018 14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Droserone;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;14-Dihydroxy-6-naphthoate M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 185.0223 25.4 4;4;4;4;4 185.0456_127.8 432226.4 276175.2 616904.7 386668.1 589925 401492 516733.9 509828.9 409163.4 424302.8 514460.3 424103.1 366581.5 343009.2 490324.4 255706.6 587382.3 452447.5 484820.2 360647.1 386010.6 325890.9 348767.4 587375.4 294920 252592.8 373415.3 531235.3 279462.1 371945.2 628485 302310.4 654826.7 287374.1 421131.1 291219.5 589584.2 137181.3 617299.9 463905.1 460638 527239.4 328218.7 655893.4 279922.7 278013.9 387233.5 456524.1 313982.4 453729.2 371532.1 433697.9 467003.2 287794.2 446936.2 518834.9 250832.9 320717.1 352590.8 624211.1 402153.8 661872 516085.7 227087.1 414302.5 248082.9 573387.4 442965.3 481456.8 376865.1 447262.4 627924.9 431877.5 416718.7 201208.7 430846.8 192096.1 460810.9 601524.7 441526.1 415871.5 288741.1 468809 221880.6 486393.8 389118.7 249396.4 426114.4 294194.9 379435.3 623807.1 320791.8 499034.7 532397.8 594930.7 429138.1 542768.7 475868.5 331425.8 465915.9 545235.7 383808.3 370351.5 506472.6 517240.1 389206.2 278466.1 431864.6 366540.2 435324.7 246447.6 360102.8 454378.4 424054.7 580821.5 402173.1 419967.9 342036.8 284791.3 359241.3 422921.6 357774.4 430601.8 454884.7 453214.2 636324.6 534169.5 384913.5 238095.7 556400.2 398516.5 349010.1 351170.6 440279.5 578555.6 203167.4 680229.4 74754.7 504676.6 543004.2 587293.5 498775.6 487026.9 340663.9 623241.6 470608.5 360393 354987.9 261708.6 246820.8 323224 298999.3 261481.5 446978.6 358282.7 324511.7 530290.2 430183.2 292747.4 375017.9 500437.2 206771 511603.8 404341.4 547930.1 371793.8 332317.1 491452.4 290904.2 588950.5 687096.4 540286.8 402582.8 326954.3 216666.3 382482.5 443012.3 467712.1 264169.6 288905.8 475787.4 558278.3 567948.5 569061.9 734165.1 292223.6 371982.4 512725.2 397526.8 415646.3 507739.8 590689.9 452986.2 537340.6 426088.7 550549.5 351451.9 255163.8 387203.4 386544.1 329696.8 207826.1 482318.1 450776.8 418495.4 537774.3 387639.6 187314.7 452810.8 386463.8 567903.9 612836.7 461558 395514.7 411096.8 656219.9 310880.3 334021.3 522619.7 291553.4 459285.7 490356.9 502827.8 260137.7 444924.2 475536.8 183689.2 352755.9 458938.4 630620.3 375982.3 347355.2 230311.5 484820.2 248751.7 516033.4 416140.1 411392.5 592354.7 543040.7 614611.5 542614.1 576711.8 328748.5 365427.3 286604.6 304864.3 185.0456_127.8 - - - - - 185.0456 127.8 4 185.0568_23.8 85332.9 2576738.5 1723288.7 2744539.4 391590.1 18824.6 157470.6 48828.3 403593.7 557496 957747.9 0 114722.6 22567.8 118330.3 0 280110.9 412764.9 1373066.6 31611.6 218196.3 0 452705 62041 0 2004706.1 1584969.4 136359.1 78324.2 1305112.9 6648.9 27336.7 94676.7 18242.3 650419.8 708514.7 722234.2 0 0 52452.8 0 0 249854.8 0 22685.7 46361.2 0 45109 1093246.1 905580.5 4279758.5 4201513.8 2265858.6 1443191.9 176684.1 128970.6 0 0 0 482858.5 169473.6 397105.4 156331.4 121598.3 128537.6 368627.7 0 139196.3 154746 146400.5 295532.5 113273.5 0 162752 1724992.5 2046231.5 220788.4 147060.3 120918.1 119941.1 551069.8 215057.9 153959.2 151048.7 128445.3 161406.4 536160.4 0 188969 0 219671.6 300667.3 218741.3 163591.9 360891.3 188865.9 162578.1 1882345 2083182.1 3519457.9 3555557.2 2169074.9 1661532 245727.4 185965 629109 0 298264.1 220750 210880.3 246538.4 166367.9 215109.6 202311.8 505162.8 0 369325.5 214997.6 240579.6 178532 253951.1 425528.8 0 1326638.4 0 173730.4 226744.3 152228.8 263850.3 334627.5 227105.5 412209.9 171978.3 183487.6 171284.3 494087.9 182219.7 172546.5 191821.4 0 181541.4 159806.1 0 0 180767.1 222858.2 2171761 2424458.9 4628051.5 1610821.6 769584.5 637592.3 0 8719.9 0 0 34922.2 0 0 133707.3 9172.6 0 69065.5 0 24999.7 3128003.8 275308 230705.7 35761.3 0 0 0 180932.2 1348772.1 887674.7 6674.4 83927.3 73680.2 0 0 66106.6 2285707.9 0 0 752624.2 0 0 21445.9 316443.7 0 0 0 435669.2 43728.6 0 0 3812977.2 943367.9 2330155.6 4239422.1 1974238.3 1924380.1 185290.4 0 67989.4 89005 0 92073.9 112460.4 391916.9 97096.9 88953.8 148846.5 191640.8 518235.3 329638.2 0 1449850.3 163509.8 125438.8 159364.4 82433.4 2132888.2 1445850.3 127521.3 168406.3 347777.7 98690.9 0 510140.8 0 569736.2 188731.4 177105.2 73832.6 132519.5 103866.6 114638.4 353931.6 0 123091.4 0 0 1789324.6 1159872.1 3254621.2 168436.8 185.0568_23.8 C13672 AMPA;alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid M-H Unique NA 185.0568 23.8 3 185.0608_58.5 580087.3 1246209.3 788122 809589.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798449 848912.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877235 875406.5 0 0 931570.2 918843.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932056.9 942040.5 0 0 0 0 688073.2 0 0 0 0 0 0 0 0 0 0 608757.3 0 0 0 0 0 904610.5 927188.8 332342.4 0 571417.9 517359.8 0 3029439.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517634.9 0 0 0 0 0 0 0 0 0 364189.8 0 0 0 69773 0 0 0 0 0 0 0 0 625820.2 596649.2 0 0 0 0 0 0 0 0 0 0 0 77018.3 0 0 0 0 0 9012698.2 0 0 0 0 0 0 0 0 0 0 0 28152.1 0 0 0 4282550.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178243.5 0 0 87642.3 604395.1 615858.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805240.2 0 0 0 668079.9 678613.1 0 0 0 0 0 0 0 0 906112.5 0 0 0 0 0 0 0 3814108.5 0 0 706313.7 649392.1 0 440659.6 185.0608_58.5 C02526;C03209;C04167;C08448;C10310;C13014;C14297;C19750 Biphenyl-23-diol;23-Dihydroxybiphenyl;3-Phenylcatechol;22-Dihydroxybiphenyl;(-)-trans-Acenaphthene-12-diol;Eutypine;4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde;Chimaphylin;Chimaphilin;1-Naphthylacetic acid;NAA;44-Dihydroxybiphenyl;44-Biphenyldiol;35-Dihydroxybiphenyl;35-Biphenyldiol;5-Phenylresorcinol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N;NA;NA 185.0608 58.5 3;3;3;3;3;3;3;3 185.0763_23.2 236861630.7 131490187.7 151500614.7 154595782.4 295760641.8 143191973.6 153832306.4 145117182 152686703.8 140559462.3 147813447.1 156671919.4 186436114 159034854.9 153038892.2 161978447.4 180469194.3 149647447.9 113133321.3 154750266.8 184609409.2 153756996.1 163121133.3 161357546.4 160824064.7 115435598.9 115723188.3 143365554 175225937.9 153098968.4 178507927.1 163815561.3 137016443.2 168859796.7 120119965.7 142983113.7 149084671.7 159257569.1 147237072.3 164286903 210264111 136837445.9 175978098.3 263320124.5 221603472.4 199205063.3 288632138.1 300526967.3 125802062.2 123394041.3 227868172.2 153426052.2 113760806.1 95689122.1 137149136.3 173502973.5 182832788 185720649.5 179768756.2 170355011.8 161552070.3 137087645.2 193258653.9 131633252.2 136491152.5 219301434 192590117.5 217417811.6 208469762.6 190130319.4 146967951.8 153720065.3 210092849.1 248081504.9 90258880.1 102170895.8 180745912.4 222862034.7 202692739.3 220119976 174374043.4 240903769.1 233030656.6 209608758.1 190331757.9 176407450.9 203823974.5 166835800.7 175450083.6 161689860.3 164967778.2 138296576.4 181452378.7 211104116.5 206430493.1 157950452.3 198040535.4 79706607.9 75930855.2 108570354.4 150902151.6 104293409.4 103049345.5 100651024.1 164841883 146314105.6 197645142 191416483.7 196331303.7 205846500.4 184557447.3 140419305.5 174729961.4 171311879.8 207073068.2 223363125.4 167923079 163082632.3 151431885.2 194260993.6 167647524.7 160326788.1 158596225.5 130033535.6 188609335 204251078.9 101922864 179246258.4 187447613 185103803.9 150994604.8 174442196.5 174793443.6 123283722.2 198752819.6 154212729.9 158059609.1 157033479.1 165310806.6 304556340.9 249948251.1 178768757.8 219398427 198408655.4 207396686.7 198954865.8 152550197.8 166509891.1 193413747.6 139051000.9 123456361.5 89149820.8 159026013 134357340.3 170104822.1 85364647.9 196169908.6 166317045.8 231324043.4 184099974.8 186124777.1 218615267 206699696.8 212683033.4 145827666 124333980.3 227309808.4 194042644.4 114402917.4 206124621.5 223281515.4 149362646.9 174552089.9 124862668.7 89810314.3 220745158.1 221076194.7 144783761.7 151306746.7 227628573.8 181208527.9 185594908.1 148043774 252219358.7 173856333.8 163908103.7 142504909.6 134648659.3 206517573 235345958.3 200057637.3 184774053.8 225123997.6 157726287.8 136235825.7 175381760.8 138447670.2 89926810.4 120073764.8 149834937.6 119249391.5 117643751.7 155108363.1 138087799.8 177317403.5 139876881.9 188452519.2 181461580.4 166590841.9 232281518.9 233094550.4 215895585.9 136589870.4 213182636.2 212428631.5 221626098.4 167849456.5 193182327.2 229813580.1 184572656.3 217033279.3 201592770 137194549.8 127867085.5 223435865 207632322.1 193168586.4 186591496.2 198339607.4 205520082.3 215952361.5 162896997.5 173555085.4 179671273.1 34504053.7 208130098.6 126989326.8 148661745.8 147988668.8 200266834.6 113219500.9 151829356.2 183392264.1 100112440.9 95989672.9 126113456.2 131515258.4 185.0763_23.2 - - - - - 185.0763 23.2 4 185.0819_131.5 706307.2 703741.2 403449.9 515121.5 911045.6 757365.1 616782.6 406781.6 651788.4 312293.7 649255.2 408919.5 1090997.7 677695 522568.3 593058.2 745318.1 912705.9 891886.8 307510.8 1120591.1 526548.6 412880.2 248925.8 1334158.7 514280.6 527328.8 578960.5 628320.8 598716.7 1104649.2 639446.9 689826.7 992487.7 327618.8 714675.2 842920.7 337994.4 605891.1 497729.5 865132.5 668825.5 902180.3 834912.7 396363.2 780073.8 409266.5 1188818.5 337425.3 892501.4 981056.1 737778 671717.9 443479.8 173000.3 433542.5 1433408.9 784995 764342.9 822764.2 659300.3 493755 393992 647529.6 775987.2 935392.5 1239896.6 812285.4 751313.8 321521.6 637095.8 474713 708485.1 690459.4 765889 690369.3 446329.1 418720.7 449179 654603.1 635375 696867.6 580103 381154.7 489230.3 1170516.5 404731 327823.5 598130.8 526448.1 657178.6 514113.6 1035017.3 956483.2 725261.4 533660.1 935315.6 938648.4 1101091.7 418953.4 1216011.2 380110 350200.7 635820.3 866273.1 587491.3 592398.5 476866 743083.7 413403.1 316541.7 836097.5 700862.4 369903.6 998683.9 874828 1000131.2 554371.3 584186.4 802595.7 535859.9 786031.1 437400.9 513508.9 859761.8 593319.5 513584.7 840582.9 442606.6 399650.4 746171.2 1036272 771054.5 687583.4 384795.4 704021.3 1368869.8 447085.5 1049986.6 917138.4 292600.7 464865.8 587809.8 658673.8 676116.9 802845.8 186791.7 720702.2 1161603.5 567955.9 588118 439506.1 506486.9 258934.2 940524.6 1001266.5 1032488 437072.6 404017.8 261765.7 429728.3 657221.8 982243.9 605837.1 488908.4 385867 767068.6 605282.4 1131328.1 904262.3 968514.8 792549.5 871836.1 748927.3 396543.8 500213.2 687899.2 760247.5 569255.1 829241.7 592764.6 1225378.2 854605.1 808552 376680.8 598678 873719.6 722130.5 416090.7 513588.5 1032977.9 751499.6 667973.6 747799.6 995068.2 60787.1 506578.4 384640.4 987703.6 973112.9 390245.1 628280.3 794958 405254 478209.2 678975.8 754936.5 365029.6 364245.3 426531.3 600670.7 642651.3 476024.3 358080.3 626644 1012959.7 667667.7 1018271.5 306973.4 719934.7 332297.5 1312138.8 590506.5 640524.3 879904.9 464140.1 322157.2 503490.4 1236932.3 1022894.5 1388303.4 602483.2 697570.1 999727 609577.2 585746.6 819376.9 649543.5 860776.4 723410.8 652010.6 809442.1 554032.2 477839.3 577121.6 459286.6 813846.2 185.0819_131.5 C14112 cis-2-Carboxycyclohexyl-acetic acid M-H Multiple NA 185.0819 131.5 3 185.0819_190.3 1045233.2 1038136.3 1300705 1000816.8 1071684.2 1083756.3 970638.4 1447457.7 851527.6 628067.7 1443761.5 977517.5 937859.4 901932.1 789856.2 619855.2 1036743.1 966634 1109305 863974.6 1306469.7 1030153 695254.3 888769 912524 1140847.1 1179497.6 1224169.5 750008.9 1264248.7 654310.6 1056659.8 1079128.4 555454 667569 450448.2 1148271.1 653790.3 320996.6 739193.9 816843.8 647024.1 975390.1 720862.3 1098994.1 1268948.6 348678.8 1256641.6 1231446.8 818694.9 786021.7 963833.6 463052.9 620342.8 901004.7 1073353.4 1068607.8 1031526 892541.6 711979.5 1190863.5 635758.6 1033501.9 859129.4 812083.8 1229888.7 1239314.3 950490 1266315.4 859525.1 812906.9 1452829 1222025.4 983707.5 950818.5 735390.2 1195178.1 843682.3 1234482.6 766666 898220.1 204582.8 615555.9 1252632.8 769251.8 923707.4 802408.5 1043070.4 1441454.4 1176662.5 356532.7 1102583.3 1285363.9 1019530.5 677644.9 1036622 784535.7 996938.9 964898.6 519212.3 769850.4 1104561 764545.9 1158644.8 869228.3 968817.1 915308.6 1074781 578207.2 1113060.2 1269070.2 797592.2 506556 359494.3 1457190.3 887680.5 698207.3 906036 880147.5 812465 1052549.7 895900.1 1086035.5 855153 508231.6 732388 966051.5 652539.4 1371440 950830.3 432408.6 1219707.2 755065.4 572656.8 1132898.4 1045736.4 985747.6 1174255 1163610.6 1100773 909913.4 1163711.8 965090.4 993839.9 969036.3 1123434.6 873712.9 1117909.3 731206.1 434772.6 926220.9 1031899.6 1179929.8 1165280.6 1105234.4 883112.1 964853.8 983274.1 1274931 664053.1 859894.5 622302.6 1122249.2 1262417.4 697968.9 912358.5 1264992.7 1060905.1 584569.9 840088.1 1450475.8 914886.5 467904.7 933355.9 1020373.1 529247.9 886339.1 1132548.7 585668.3 906533.6 988853.3 875903 1247371.6 689808.4 881854.4 1028165 1010074.5 1024499.7 1370162.3 1395099.4 691557.3 1349486.1 206377.3 860633.1 1133352 1218108.2 579684.3 1329373 809418.7 813652 1095379.2 629476.8 624669.9 765928.9 850378.1 1004393.7 419899 594156.2 1012296.9 1429077.2 693125.7 1017796.4 648939.6 811866.3 735455.5 1075320.5 1009752.1 842305.1 1297124.3 1094518.6 685339.3 1194332 1044859.4 837881.4 1359066.2 952936.2 1172578.6 1283915.1 984282.2 1207409.3 805494.7 562096.5 1213084.9 1382555 1150070.4 1134731.5 1166579 176987.3 582014.3 912490.2 653871.3 987804 1345251 1383866.3 896659.2 1016662.3 1171375.2 185.0819_190.3 C14112 cis-2-Carboxycyclohexyl-acetic acid M-H Multiple NA 185.0819 190.3 3 185.0819_295.3 169643.2 606562.5 462219.3 335695.3 402297.4 462014 176878.9 606500.2 1554688.6 865822.1 1387331.4 365895.3 565581.1 501654.2 342265.2 1061453.7 842799 936973.9 577562.2 1066933.7 1232777.1 731048 637317.7 758181.1 1054066.8 787734.9 465986.4 1197281.9 837913.8 403480.4 649665.6 698881.1 872870.4 927104.9 1024563.1 969524.7 375447.9 1633742.3 295814.2 895359.7 299005.2 756454.7 625988.5 178137.4 510330.9 837628.8 175087.1 144516.3 194514.8 554075.9 659098 439454.8 1476306.4 956111.9 846326.1 485325.9 575862.5 954984.4 596188.3 781098 312267.5 1492772.1 408274.1 488411.6 1114446 432777 395535.6 402414.7 1619872.1 525585.1 500152.2 1135218.3 744472.5 925558.8 483340.2 1400028 313591.6 807426.3 597806.4 377556.2 514795.4 479848.1 1289055.8 379681.2 291869.2 494258.6 489512.3 488248.7 685907.3 470591.2 374812.2 351013.7 1518281.8 833227.7 454552.5 650062.2 410925.8 294449.1 387341.7 412714.5 1092319.3 169917.5 243857.8 167943.7 844413.6 582551 997299 267398.4 637368.2 842185.7 408747.9 478527.9 1716533.6 249444.6 300064.9 404481.4 598204.8 743320.6 397151.8 284233.5 764750.5 555738.2 1276132.4 1145152.7 644715.5 1345585.9 470783.3 449119.7 1318070 790049.8 466748.8 1070052.8 1427847.4 443144.6 331507.4 352695.8 689235.5 254112.7 888742.6 544263.5 612757.7 947977 359250.1 638994.4 881681.7 889987.8 636982.1 836203.7 561658 354061.6 707580.8 603292.6 681429.5 719239.9 385309.4 425757.1 246009.1 390300.1 488703.7 548663.9 621964.5 396167.1 381604.4 1157569.9 971589.2 522175 1300220.7 1526231.5 265679.7 399886.4 792297.8 388603.2 243726.7 1001981.9 888474.1 488102 909681.8 363170.3 1945149.6 991557.7 321385.9 1050192.3 633638.8 754112.1 439849 541630.2 519910.1 1523002.8 623019 575516.1 378470.6 473472 1275298.7 1110305.8 598018.5 889344.9 317573.8 241182.7 858380.2 1486857.9 258987.4 394786.3 430177.1 324921.6 427238.6 1300293.9 378269.4 1105375.8 1113605.9 334256.9 1205184.6 872961 1331968.6 1145577.6 825070.9 899594.8 1480568.2 864595.3 235744.2 564529.5 420195.4 257618.3 529260.2 806872.7 646123.3 1152049.6 881007.7 196989.7 577982.6 1113544.8 1121461.4 541430.3 333765.3 270178.6 252208.6 850246.2 495810.6 939390.5 674963 529601.4 513728.9 110075.6 702520.7 425526.4 249309 532436.2 1126749.5 185.0819_295.3 C14112 cis-2-Carboxycyclohexyl-acetic acid M-H Multiple NA 185.0819 295.3 3 185.0972_59 16124337.8 7663438.2 20626013.8 20929243.1 0 0 4964012.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22610622.3 22148031.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21966321.2 21371184.8 7862102.7 5880033.7 21820616.4 21066230.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18033389.3 18156791.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16111653.2 15434102.1 5020830.5 3468712.2 13510589.3 13375524.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15790585.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20056104 20581918 4352405.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272854270.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122471523.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8614998.8 23832481.6 23705095.1 0 5437128.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24727212.2 0 0 0 20513024 19975372.5 5385133.2 0 0 0 0 0 0 0 24340554.4 0 0 0 0 0 0 0 0 0 0 20234680.7 19442374.4 7954187.2 15590984 185.0972_59 - - - - - 185.0972 59 4 185.1183_178.9 725406.5 987386.1 779693 1086837.1 1343943.1 782448.7 882854.3 703190.1 1135718.9 1011573.7 1287688.8 829502.5 1163932 703752.8 1069831.4 604789.6 636521.7 633974.3 744457.8 968699.8 1065691.2 778464.1 1114960.8 837385.7 834589.1 730273.1 1061713.7 1010921.5 663754.5 878487.2 928414.8 770713.7 1060126.7 938055.1 523633.6 1058424.6 1090856.8 1024686.2 775960.6 832331.2 1089391.6 1058263.7 1199597.2 918209.5 1159283.5 1185795.1 636192.4 1028443.2 1105908.3 1052091.5 804553.3 880589.1 689559.7 754915.9 704911.1 792959.7 818598 704870.9 444779.1 697616.3 970268.9 561796.6 922518.5 620355.8 797936.9 819080.9 873275.4 915828.1 1055642.3 989085.2 894646.5 1605932.6 964900.9 1103395.7 1126643.8 1003073.2 893011.5 1088460.8 845460.9 924868.1 732044.9 987357.7 1088489.1 687796.2 965076.9 992128.2 1038343.6 1023570.9 1031148.1 1221374.3 1021256.3 985552.4 1322773.8 1129947.6 934413.5 1087932.2 699081.8 644654.4 1302144.5 1264164.4 1264388.4 1284865.6 644189.1 1106458.1 925379.4 1154095.2 1248975.9 797864.1 781879.4 832389.4 634851.3 785005.3 673519.8 810524.1 1143293.4 1045181.3 1019605 761982.7 841996.4 1033835.7 680241.3 716261.8 1219848.1 630909 889965.2 827515.3 924046.2 768127.5 919705.1 666681.5 1033635.6 1172242.7 1060436.7 608423.1 993958.2 418082.5 898719.5 947164.6 1177340.3 1227890.7 1305734 1204916.5 926388.7 994628.3 847299.8 918236.1 1023606.5 928053.6 780322 873422.1 675251.9 484437 1101870.7 999135.1 910605.2 1049159.9 1222534.3 718262.7 901486.4 718308.2 823984 943519.1 1270133.9 1081951.1 724338.6 962274.4 791987.3 1217293.4 1097612.6 1219828.6 1203551.4 904070 643385.4 1060976.5 832609.8 654550.5 750688.2 686744.9 971967 865466 939433 841324.7 837464.1 708743.3 1389261.4 1117542.2 1304072.5 980525.5 930432.9 533554.7 1261537 895695.7 1344897.2 1158468.3 1022920.6 591393.1 996679.4 1034475.3 761558.4 662969.9 815742.4 774294.3 548103 968382.9 648050 696254.2 717723.3 764512.1 573095.4 1117018.3 956059.6 869264.3 960049.5 834572.7 1394148.8 666766.4 1204948.4 923661.4 1069349.2 1224670.3 1336301.1 831924.5 972268.4 968202 961694.9 1299852.3 1055269.2 1026999.1 737500 891242.2 1008334.7 1187104.3 912612.8 563029.1 1111532 991674.1 777161.9 1147861.8 1443970.4 1154309.7 861703.8 1234610.5 995250.8 914867.7 1223677.2 779835.9 812343.9 185.1183_178.9 - - - - - 185.1183 178.9 4 185.1183_48.8 10156874.7 12109961.8 12743239.4 13225342.6 8024578.2 21720503.5 15266413 10270124.6 15715762.5 25582395.5 18030162.8 10736563.2 7444418.8 6531988.5 10137699.2 9728400.9 7343920.3 9480206.9 22560750.8 11083203.9 18386180.3 13000864.6 13786396 10865116.1 10914388.8 14380579.1 14232745.9 20123449.7 12077818.5 16323014.9 8256560.9 10619961.2 15707838.2 19445893.3 8429635.7 13639340.7 10947148.9 10581162.4 11130867.9 10620147.1 8026308.1 10620780.3 11569603.6 10440818.7 23298287.5 19372905.8 10315052.2 9441660.7 13020542.5 12815517.4 13069642.1 14212403.9 13896174.6 14065557.8 25488828.1 9201274.6 9048736.9 9933628.6 8484074 12813975.7 12424782.7 16668730.4 8633481.6 22075402.1 13091229.7 15559033.1 14250743.8 9595187.6 9048888.7 13177747.1 13878800.9 8875693 20413573.1 12984633.7 14574143.2 15620514.9 6451644.6 20315053.9 9046956.1 15402913.1 13067539.9 14291254.6 13186421.9 6514965.5 21311038.5 11013574 21887617.7 9452121.2 15684098.1 9124652.9 9406549.2 11878737.7 8127252.7 11981614.8 7440304.2 9390855.7 11727046.5 14311706.9 14095161.2 13390549.7 13505992.9 13723530.9 13854863.6 11480874.9 14512685.6 14033417.6 12343132.8 8073167.6 12170494.4 11807909.2 10377029.9 16615093.1 11232851 16064226.9 16460747.6 14386791.5 15644286.5 11427263.9 10037858.1 19894226.9 11553845.4 14235491.1 10705752.8 13776130.3 13071321.4 10368869.5 19042573.8 8582751.8 10720609.3 9249773.4 5935627.6 21512902.4 14965071.9 20653132.6 6131663.6 15965924 9114234.9 5191252.8 18494071.1 11134813.5 16677911 18311586 12326065.1 7805739.7 21475865 10831692.3 17075032.7 17336462.7 14351693.2 12657919.9 15758361.7 12092561.5 8926422.9 5456651.4 22037748.9 8038062.9 11757938.8 9920911.4 8412944.9 8339824.7 9013363.2 21614050 9181329.7 13609391.8 12953560.1 21787965.8 16512782.7 10572842.8 17761676.1 12062242 10681699.5 8628360.6 7455930.8 15185684.8 11786004.6 10443199 11321879.7 7750725 19359021.1 13038224.2 20682119.6 13073848.8 10691971.2 10837348.1 13113387.7 11931819.1 21766364.7 9833524.1 13382376.4 10330266.1 16047553.5 9655934.4 12689593.7 12996197.4 21062403.9 10243423.7 20979666.2 12988427 12810736.5 13499901 13926490.5 13916824.6 9440699.6 24529256.8 11510877.8 10925360.2 11230545.8 10857092.1 14278424.3 10653394.2 20392431.4 24615855.6 21679289.5 8684195.8 8607260.7 9953481.8 21386567.2 12690105.6 9284125.4 12672289.7 12226151.4 12136867.2 14204318.1 13718169 22841896.9 18586420.4 13815309.9 7565086.6 8469413.7 11568421 13774491.6 10904270.4 8896837.9 7433825.1 7580744.8 10172209.9 13291365.7 16784828.7 12140347.9 10264039.8 8526691 11090012.1 10431027.4 13759124.9 13162078.6 13949025.8 10679091.9 185.1183_48.8 C02217;C11404;C11406;C11417;C11420;C13945;C17620;C20714 10-Oxodecanoate;(3R)-6-Hydroxy-3-isopropenyl-heptanoate;(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;(3S)-6-Hydroxy-3-isopropenyl-heptanoate;6-Hydroxy-3-isopropenylheptanoate;(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;2-Oxodecanoic acid;2-Oxodecanoate;Epomediol;26-Dihydroxycineol;3-Oxodecanoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=JSNQSLSBBZFGBM-UHFFFAOYNA-N;NA 185.1183 48.8 2;2;2;2;2;2;2;2 185.1547_294.3 930359.7 1103365 479960.8 1104217.4 874929.6 1599896.5 596118.3 1002848.5 661862.5 1241808 622014.9 1087874.3 805864.9 597120.7 533129.8 729189.8 409621.5 647513.2 752509.4 602305 750036.2 328907.1 522508.5 631654.9 996441.6 1096539.5 254759.4 439646.3 447042.6 97181 1470080.5 583634.9 1264838 751847.9 382829 702689.8 1347746.9 975085.2 559903.6 164340 393436.9 294264.5 611361.5 695334.6 676052.5 511418.7 744068.5 777438.1 581970.2 444548.6 491723.5 606910.5 988539.8 667454.8 817553 359700.8 914556.1 1135618.6 534813.7 950232.3 1425951.8 573542.7 551544.1 278318.9 303677.8 834716.3 404573.2 504283.4 462034 538237.6 1416653 1482442.8 1483224.4 799488.4 811951.8 802389.4 1327317.1 553837.2 303931.8 1269137.3 464895.1 753548 461523.5 574581.8 497601 404045.1 518255.3 368452.2 534006.6 1023125.1 572183.9 658901.7 534616.8 505969.9 631760.2 704037.2 562898.2 438209.8 691473.7 661669.8 640321.2 1410991 1200985.8 1183653.2 516739.2 573748.1 906166.7 911109.9 577523.9 365933.9 465876 337941.3 998112.7 447076.6 841278.6 423073.2 1219115.7 222074.4 782083.9 381606.8 361529.3 654099.8 625824.6 433272.7 402719.2 1495543.5 616178.9 725954.7 1057339.6 906480.7 345834.3 671816.7 1037745.6 594183.4 731545.5 371379 371822.6 1023245.7 495883.3 696841.8 357391.2 663367.8 518445.2 322466.1 1079712.3 1187005.6 294261.4 1183302.2 426010.1 477951.6 732321.4 668850 355502.2 352059.1 1083317.7 405899.4 688814 784672.6 802851.3 382340.4 446363.4 400048.2 462035.9 584200.2 388677.3 780837.9 534847.9 514580.9 461168.1 1589125.3 453372.5 1079069.4 580003.3 1052624.2 969360.3 913383.9 445944.3 874809.5 1090059.7 1055404.2 1012101.3 1094431.4 552548.5 2020475.8 496288.5 820565.1 1018306.1 520445.2 319698.8 980974.4 509663.9 621444.8 551810.9 551320 344850.4 539605.7 445261 1058023.7 566443.6 444937.8 362322.8 802894.7 1405639.2 422949 407929.9 282587.3 569175.5 679213.6 511398.2 1094366.9 617545.4 1458221.8 453588.6 825240 584231.8 907908.3 683628.3 352636.9 1183315.1 354451.5 1111813.5 1122290.5 447601.8 531057 1298174 368993.1 527910.7 563330.8 1080811.3 482640.2 672456.8 851986.5 606168.6 1138129.2 508710.4 989899.9 377473.7 1084230.2 851779 1740829.4 546232.2 588585.8 490022.8 417457.3 459697.9 590507.9 767390.9 185.1547_294.3 C17715 Undecanoic acid;Hendecanoic acid M-H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 185.1547 294.3 3 185.8454_27.7 26096366.5 12544169.1 34439936.9 35210362.6 7858707.5 14704665.5 5068093.5 4762990.1 4528159 9162046.6 5459095.8 11599003.9 8328233.7 5893425.6 5159720.3 6154357.5 4072709.5 7528343 12072718.2 6843535.6 4101374.7 5803382.2 4896656 6478423.8 8582110.7 31289440.7 28623838.7 8820649.2 6367758 4566531.7 3700236.5 4220263.7 10546148.2 3476974.6 7078534.1 9371375.9 5757046.9 8039389.9 5180978.6 9233872.4 3862095.8 9204156.2 5635469.9 7194161.7 7779270.9 11140600.8 7409147.8 5469817.3 22533480.6 23593616.8 7873094.4 5693295.4 14373585.8 10339912.4 13759789.4 10566076.5 10295940.1 9306448.7 9706453.3 3806792.2 18430878.8 4974130.1 7067189.5 12074910.3 18306642.8 3681912.1 7293293.8 3792161.1 9914587.6 7273293.2 13261088.9 11453587.2 3280328.6 892498.3 20082367.2 16350978.2 23190604.7 5632549.2 9840220 3037159.3 13999265.6 3181568.8 8417440.8 3114067 5885840.1 7061623.6 4779326 7108205.9 2156407 6770571.3 2777502.9 10508149.8 5956272.5 2815872.1 4089840.3 10882230.9 4932066.9 41144965.3 31751570.3 6628795.3 6931391.3 24788929.5 31687798.1 9900698.9 17780022.3 13814126.4 5583178.3 4774289.6 10301254.8 2377777.3 9128731.2 20808792.8 8819690.1 15831640.7 3747854.1 3934212 14405488.5 11317282.1 5904019 2348360.7 11043920.3 14826103.2 8114739.7 33824402.3 7881028.3 3419621.6 24906845.9 8968445.4 2711106.9 2801703.4 7403925.6 6265230.2 12580671.3 24219615.2 6325051.6 3947776.8 4155166.8 5109954 1591053.1 7722641.9 1369117.5 3321299.8 7254624.5 9149057.3 1893210.7 5154213.7 15409952.3 13855317.1 4971228.7 35519822.9 27690576 28983466.7 2473862.4 5967030.6 2676406 4246646 8955448.8 9965765.9 8369335.5 17267598 4020441.7 3563295 6642087.1 4024145.9 7686411.4 6244714.9 3541936.6 12474241.2 7773066.6 8606343.6 2625470.8 16640758.9 5106932.1 19712471.9 24829974.4 6249479 7363731.5 9553392.8 14536541.2 4367055.8 6050919.3 4991230.1 8862068.4 2119842 8558392.9 9605492.9 16344979.3 10436183.9 5982934.5 1677263 2737856.2 9259028 2154762.9 7882841.6 11905897.1 4337362.5 21264095 13366572.6 5680154.9 5177825.6 23521891.9 22384967.3 18098954.9 5061152.1 5877177.2 18772252.2 2887599.7 6638869.5 10181551 9363022 2120730.6 9627714 22193161 2891671.8 6007208 2802325.2 9069305.9 2940321.4 7126668.7 5380633.6 4208354.9 4463030 14535797.4 11844228 4501387.2 3225102.4 3297829.4 4119546.8 11843527.2 5667934.3 5083132.6 5530649.8 5887383.7 13342800.4 17744983.6 3095774.2 18127157.7 3482600.6 10191649.1 7435242.4 25085995.8 5035228.5 1877425.5 22866404.9 20979709.8 6356185.4 22576214.5 185.8454_27.7 - - - - - 185.8454 27.7 4 185.9496_147.5 0 155592.3 0 121247.5 0 0 0 0 0 0 0 109096.4 0 0 0 81308.7 0 0 313569.9 0 0 0 0 353622 0 165854.6 189181.1 189288.3 0 0 0 0 0 145036.5 0 0 92311.7 310154.4 0 0 327487.4 365181.8 0 0 203801.8 0 0 0 213238.8 0 291792.7 0 0 0 0 0 0 0 0 0 0 0 203277.1 294785.4 0 0 0 0 99181.4 0 0 138029.1 0 0 0 183432.5 0 91870.3 205365.1 0 373782 341792.1 0 0 267013.5 151140.7 0 255886.8 74226.1 0 278422.9 383601.7 179215.8 0 198905.9 0 265225.6 78041.4 0 0 0 39385 0 0 0 179961.9 301777.2 339110 92695 347848.6 36789 200825.8 270070.1 374075.7 88185.7 257145.7 181437.3 277707.9 357318.6 0 148834.9 164329.9 239174.2 0 247447.7 328329.1 248240.4 161099.5 156535.6 129869.2 249215.6 216497.7 146431.7 0 243273.5 271215.9 77074.3 284592.7 323748.7 340887 180466.6 326302.1 285470.9 344442.5 185494.1 229304.2 0 0 21504.4 296584.2 39329.8 178392.8 206476.2 329245.1 178784.1 176837 310092.2 342960.2 312584 231724.4 60299.4 155466.6 268539.6 198567.5 258498 289416.6 308728.6 90997.7 71655.5 60589.8 348333.2 322995.4 198245.6 190069.8 312080.5 282794.5 62059.9 248716.9 121842.1 405055.2 166409.1 0 320963 374950.9 312076.3 37866.7 220857.3 208128.4 189348.7 328115.5 166881.4 136907 277260.4 247825.4 190978.6 301587.7 86915.4 202307.7 225559.3 0 0 4855.9 241191.4 288435.2 240749.8 250653.2 321448.2 154843.8 251572.4 273948.8 128602.7 207750.4 326468.9 259128.1 141982.1 172766.1 321926.1 250798.7 201846 281226.6 107732.7 223591.7 118284.7 121390.5 102883.6 226635.7 290956.4 221505.6 60574.8 201563.6 204587.4 0 184020 146492 169773.9 338324.6 347835.5 350403.3 138666.5 361627.9 265122.9 349555.6 325502.5 231417.3 107458.3 36681.9 444505.3 185.9496_147.5 C19056 Chloramben M-H2O-H Unique NA 185.9496 147.5 4 185.994_22.3 0 2934963.4 1136962.6 1890232.6 0 0 1648518.3 0 0 1384301.6 1734926.2 0 792407.3 0 0 0 0 1483733.2 1736396.3 2072139.4 1242566.2 0 2148407.2 1329031.8 1181999.8 863076.3 1845635.6 5816072.5 1527557.9 1038090.3 0 0 2845587.7 0 0 1951903.5 1730260.2 0 1588595.3 965434 0 784377 0 0 3869160.3 2299924.1 0 0 1256119.7 1958785.1 2469928.9 5376364.9 1784492.6 1976453.3 2462651 2478204.7 0 0 0 1475004.4 1380090.9 2360663.1 1672938.2 0 0 0 518225.7 2367962.7 0 1791835.5 985919.1 676634.7 733189.6 2016017.8 1698769.5 3438379.4 589191.8 703844.9 1742167.2 2330247 3191885.8 1217992 1947305.8 0 280528.3 1535700.5 898303.2 0 1984929.6 1539805.7 0 2342043.9 1832208.9 2333409 0 1197561.6 1949660.9 2407230.9 1287746.2 3988945.1 3441585.4 1652772.1 2674293.1 0 1138237.8 714806.2 1623030.1 1875560.4 1333630.4 1670843.2 891565.4 0 1656946.6 1527574.3 2247972.9 1492782.2 1407701.1 1744965.6 1823987.1 1729403.7 1673542.7 1960232.6 0 2948879.3 1349414.1 885150.5 1463202.3 941628.3 2993362.5 1150857.5 1669187.6 1917844.6 1420097.9 1579770.8 1529878.7 1647357.3 722610.3 0 0 0 2281516.2 1553489.6 1700957.5 1301454.2 1896335.2 2538839.4 2488007.8 2516531.5 7063465.3 2071381.7 2873445.9 610218.8 1762926.1 0 0 0 0 0 825853 0 0 843965.3 1988496.8 2530192.8 2090572.3 0 0 0 1198406.8 2204611.7 2703225.7 1865662.5 3708819.4 1479197.5 1401645.6 1491935.3 1948758.9 1742499.4 3245307.8 958879.1 1434800.4 1809770.2 0 0 1126251.4 758962.1 0 1930395.3 1377467.4 0 1728592 375995 1484492.4 1434677.8 1426701.5 863386.7 2791294.6 3400850.1 5161195.6 3440305.7 2795234.6 2896985.6 0 0 0 0 2108489.3 766026.3 1416625.1 983380.5 1815950.5 0 2471746.7 3640620.2 0 1728395.9 1650700.7 277962.1 0 0 1852298.2 2350836.9 2045194.1 1611752.9 1940006.6 1502083.8 1380375.5 2928057.3 0 1450632.3 1533707.9 5066825.9 0 0 0 536246.6 972212.5 1321052.8 1711851.8 1254350.7 2125592.8 480025.2 998005.3 2154655.5 1550297.2 3633795.4 998494.8 185.994_22.3 - - - - - 185.994 22.3 4 186.0116_39.2 1430149.8 0 0 0 1281029.2 807717.5 599994 637115.6 1438022.6 641813.7 549169.5 1181066 713417.5 538838.6 458508.3 776950.4 677923.2 977152.1 449405.8 508922 501443.6 574964.9 492497.3 623161.8 561337.3 0 0 679116.8 619860.7 545031.8 587023.2 574898.7 326552.3 554569.5 1039225.2 608011.5 632736.3 776584.5 1233069 714940.3 1019151 450844.3 688679.5 1488918.7 1332794.3 1263949.2 1576684.9 1718505.5 0 0 0 0 0 0 706753 817397.3 1089962.4 1057664.8 959293.7 732622.5 998276 844025.8 1060716.1 991201.1 632186.9 1569338.2 744561 753975.6 821175.1 1102840.1 622857 169350.1 537929.9 795255.2 0 0 965578.1 757225.2 994399.7 785766.6 628640.5 550794.6 1600736.9 498892.3 1019425.6 385810.4 601779.2 677050.3 501127.3 697355.6 983598.9 725344.4 613271.4 762193.7 865408.3 811383.9 998158.8 0 0 0 0 0 0 177606.8 836669.8 522576 1138500.2 782937.8 1307091.2 906584.6 1093418.5 551798.9 856453.8 1002197.5 1034304.8 830670.2 839836.1 809223.1 686709.4 617495.3 917344.9 905428.2 621585.5 0 891152.4 603371.4 1653962.2 982233.3 399615.2 668380.9 451542.4 560586.9 834707.2 492195.9 584231.1 522071 606634.2 0 492186.2 2098837.9 1149489.5 521684.2 1177972.4 892875.4 908927.8 791494.1 0 0 0 0 1138746.9 876542 559360.4 494916.8 1619311.7 583788.2 786798.3 615492.8 775934.9 854641.1 661062.3 609337 732426.1 676543.4 679083.7 1182959 749104.5 678050.3 1010783.2 595657.5 725095.4 688155.8 668945.4 0 2294420.6 794720.1 731668.7 610678.3 608480.8 665486.8 668461.9 798633.2 684597.4 869888.6 790525.2 701613.3 811457.5 669317.3 736176.7 608874.6 615386.1 691610.8 739787.1 717414.9 566311.3 668302.3 2279609.7 1188708.2 0 0 0 0 966247.9 722994.6 741183.6 884053 1078981.9 871865.1 720853.7 658724.3 547806.7 803520 331267.1 780325.2 989648.8 1099836.5 1425993.4 500059.4 1193203.8 876238.9 959336.9 415524.3 0 0 825738.2 667314.9 741110.1 628877.9 905194 1047998.3 621595.2 585517.1 855174.8 1188041.7 0 889433.9 492925.4 666192.1 0 805989.5 615076.3 750008.2 851253.8 0 0 0 1075305.1 186.0116_39.2 C02419 Hypotaurocyamine M+Cl Unique NA 186.0116 39.2 4 186.0384_25.9 1489265.6 2500590 1928072.4 1964336.5 4233768.7 2967980.4 2312237.3 2723870.1 2017602 1739331.6 2029931.5 2868035.5 6650081.5 2379232.5 4313613.9 4561142.6 3123447.1 4185939.2 1903656.7 4682044.8 2566460 2791256.1 2571303.4 707385.4 2772206.3 1341866.4 2072076.7 2699119.9 3129280.3 2974193.5 2184925.5 4457753 3989237.8 3182618.9 3196182.6 3041746.9 2496621.8 3722401.2 2405049.4 3161971.8 4697704.2 1678992.6 3273086.7 3758885.6 4181773.4 3029680.7 3010890.4 3738707.4 2220764.8 2017668.1 2282932.6 3063741.2 2201971 2013035.3 5724023.5 2320926.8 3390324.1 3400355.4 3089195.3 4747600.4 3144210.8 5253418.6 4070756.9 3276029.3 3871988.3 3229057.9 1890327.5 2633789.4 3247946.1 2986027.1 3976487.8 1601869.1 3829128.1 4529286 1818543.2 2216340.3 4512648 3829436.2 2133670.5 2768295.6 2224556 4166556 1894126.5 1605220.7 2507703.2 2101690.1 2038081.1 4945789 2787534.9 2734341.4 3961010.1 2647653.8 2836502.8 3492415.7 2844073 1517979.2 1302207.9 1465984.1 1159306.8 2911455.9 2910292 2125497.5 2200950.2 2521182.2 2826440.6 3045328 2140081 2551086.3 2218351.2 4789093.4 2844993.4 4659444.4 2717639.6 3003220.7 3164055.4 2764842.7 2628185.8 5491225.1 2257644.6 3359194.6 2749718.3 2221311.8 2978324.8 2887120.9 2171698.2 6223186.6 1690668.8 3363656.9 3052245.9 4139516.2 2068667.6 2860279.1 2571800.8 3266726.4 2251795.5 2392425.6 3463033.7 1013593.6 4585735.4 1642689.4 1862929.8 4565500.4 2424147.1 1674939.8 3797367.8 2566783 2590536.1 2503936.6 4347127.6 2077459.1 1618646.3 3135268.8 3371930.1 5028126.5 2734649.9 2928916.2 2259641.8 2700286.4 5960599.6 2270937.9 3108791.8 1939410.5 3693156.3 3849687.4 2284807.5 0 4239320.9 2240804.4 2902216.7 3251842.1 4161439.2 5541244.4 4833477.9 2107951.9 2180480.9 1683207.2 2813735.5 1717299.4 4420881.1 3599237 2913721.8 3963497.5 3273756.6 1745838.3 2159607.9 3109467.3 2328360 3830023.8 3324286 2022008.7 3669990.9 2229874.8 1999827.9 2366236.9 4077555.8 2222863.9 1586532.4 892216.3 2279836.9 2986886.1 1720421.1 1262369.2 2315760.1 4219474.4 2430021.1 1999504.6 2143075.8 5242498.2 4142049 2426299.9 2745297 2507630 2298643.9 3584730.4 3811793.6 3976176.3 2384452.5 3666341.9 2430898.4 3248525.6 1948019.4 3344508.2 1584939.8 1932287.5 3479231.5 3433680.2 2221188.2 2508862.9 4428553.7 4447250.1 2640911.4 2131615.5 1511191.4 3292526.6 2274999 4080029.9 4036798.2 3247592.8 0 4088548.7 2843935.4 2105214.2 5051053.3 1720342.2 1415158.9 2093827.1 4967156 186.0384_25.9 C02230;C02242 3-Methylguanine;2-Amino-37-dihydro-3-methyl-6H-purin-6-one;7-Methylguanine M+Na-2H;M+Na-2H Multiple InChIKey=XHBSBNYEHDQRCP-UHFFFAOYSA-N;InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N 186.0384 25.9 4;4 186.1005_59 2092603.8 988010.2 2748368.5 2820376.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2973784 2926259.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825028.7 2797375 967194.1 806257 3091958.7 2928069.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2496634.3 2617242.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2248138.5 2221422.5 697575.7 617023.7 2165274.7 2096371.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458947.5 420330.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3063624 3167165.5 740951.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38625393.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17159035.7 0 0 0 1524121.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1007684.8 3022996.3 2991953.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3138808.1 0 0 0 2597555.1 2483126.7 0 0 0 0 0 0 0 0 3063781.3 0 0 0 0 0 0 0 0 0 0 2550270.4 2456360.2 926159 1926239.8 186.1005_59 C17932 Immepip M+Na-2H Unique NA 186.1005 59 4 186.1217_47.4 875180 861272.7 1178275.7 1063300.6 644871.3 2040731.5 1446791.7 932444.1 1352068.1 2712808 1666523.1 865461 648214.8 465379.2 932001.7 829968.3 555415.9 758393.4 2339966 987983.6 1714453.7 1047973.3 1267714.2 956788.3 972439.2 1134167.4 987982.4 2026434.8 1048200.4 1484383.3 611594.2 956281.7 1521877.6 1748161.5 601668.8 1324969.8 956620.2 904612.1 870773.2 878825.9 619186.1 874149.1 1022130.9 895141.7 2291429.2 1757413.7 823463.7 751711.2 949403.1 997956.8 992093.7 871008.3 1899811.7 889222.4 2667201 869674.2 759468.5 875307.1 709988 1123754.5 1148713.8 1503631.8 764699.4 2141602.2 1025639.3 1422748.9 1244085.4 677545.2 765129.9 1224334.5 1392061.1 849383.2 1919098.8 1169011.2 971488.8 992612.3 543530.1 2053048.1 750462.7 1385863.2 947364.8 1313846.8 1270797.3 526737.5 2114792 998130.1 2050973.7 861533.9 1477834.7 821806.2 772538.8 1016385.6 595629.5 908033.2 613014.7 752448.4 1101454.6 988914.1 891176 1096074 903077.7 1011663.9 1038575.8 908298.7 1081624.5 964767.3 1047251 632919 1052171.9 981536.5 972974.5 1558944.4 975885.7 1609824.6 1555797.4 1288491.8 1409729.1 1023301.1 854703.5 2018826.1 933963 1362041.6 862898.8 947795.6 1166541.3 788136.3 1998938.5 574264 1000579.6 634189 453217.1 2219083.4 1365547 1999321.9 376152.8 1562362.8 645363 644331.6 1807931.4 1033276.1 1465705.4 1805051.4 1091512.1 546264.6 2081853.9 1023863.4 1472661.8 1563646.2 1113997.5 1043893.8 1369898.2 1056629.5 671417.1 448802.9 2284951.5 686751.5 793527.8 768743.2 714445.3 787343.8 550437.3 2035365.4 784163.9 1239728.7 866217.7 2123926.8 1585560.2 970727 1800340 860071.2 981180.8 629710.5 524209.2 1189838.4 1117378.2 870687.3 936740.5 675874.9 1911701 1213662.9 2132670.4 1274667.5 909009.9 912377.8 1114463.3 1012472.2 2062765.7 756045.4 1338519.4 928452.7 1396877.4 841786.5 722672.5 1052714.6 2134649.8 826855.1 1771407.7 1197482.1 1004629 2926324.7 1104892.4 1158529.2 850833.5 2087173.1 956405.6 898985.2 904385.6 909832.9 1235554.8 606741.7 1867849.4 2127474.6 2074960.8 722868.7 734313.8 790024.2 2012441.2 941478.1 738610.9 964028.3 1035928.1 875393.5 980378.5 1092201.4 2132308.5 1577766.5 1265073.4 688881 783306.8 993158.2 1184210.2 906748 713529.4 669261.9 665611.5 902912.9 1228235.8 1325854.6 906219.7 867385.4 787382.3 893060.1 868181 1181479 1169293.7 1220403.3 1018689 186.1217_47.4 C02217;C11404;C11406;C11417;C11420;C13945;C17620;C20714 10-Oxodecanoate;(3R)-6-Hydroxy-3-isopropenyl-heptanoate;(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;(3S)-6-Hydroxy-3-isopropenyl-heptanoate;6-Hydroxy-3-isopropenylheptanoate;(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate;2-Oxodecanoic acid;2-Oxodecanoate;Epomediol;26-Dihydroxycineol;3-Oxodecanoate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA;NA;InChIKey=JSNQSLSBBZFGBM-UHFFFAOYNA-N;NA 186.1217 47.4 2;2;2;2;2;2;2;2 186.9182_30 5072731.3 12345947.9 10070178.9 10593215.4 4682666.6 3972154 3691454 4199537.2 4609954.4 5202403.8 4675458.4 2825972.8 3084777.9 2911091.4 1838128.7 2360847.5 4570048.6 2624023 1942922.9 2772811.6 4273271.4 3230315.6 5509592.8 2127807 4911014.4 9998709.5 9811695.4 6898541 4701860.6 3846913.4 2618312.9 5617752.8 5715997.4 4290192.7 783701 3705139.3 5395659.8 5393502.7 4774599 5150031 1593632.5 5267165.3 5968862.5 5050334 3190759.2 4109013.5 3557706.7 4978096.4 9616873.3 10611015.9 12218831.9 11627440.4 9479175.5 9285829.5 5257365.9 3505616.5 5213592.4 4680419.2 2440134.1 4563641.3 3629704.2 3741979.4 7322078.3 5325120.4 3750583.1 6232637.1 5643285.5 3543214.7 3191619.5 1014810.2 2527541.3 7066340.1 2099854.7 1232346.2 9968436.3 8484588.9 3761517.6 2812875.9 3446903.8 3991514.5 4366757.8 3194542.8 3802484.1 4779521 3217171 5581437.8 2087617.3 4859273.5 5876685.3 6081550.6 3564481.9 3653839.6 4544017.2 1033969.2 4190023.7 5051092.7 5759774 10871425.4 10520408.9 10964727.1 13050504.5 10341513.1 11143674.1 2572834 3610820.7 4515038.2 5019220.6 5803730.3 5937325.6 4161871.3 3813202.1 2982541.6 1020756.4 6187587.1 4267730 3933856.6 4082033.2 5091291.8 5359882.8 3635430.5 5005697.8 5080245.7 4879252 11077795.5 4656128.8 4117555.5 5476405.7 2197624.5 3598472.3 3048685.6 3493278.5 5703988.5 4134679 5196393.7 4974101.6 3819191.6 2629132.8 1465533.9 5327560.8 3894000.2 5074268.9 3713754.8 3997353.3 1879652.8 5285017.3 3029088.6 10823911.9 8856258.9 10753593.2 11809009.2 10358332.5 10513185.2 4473781.9 3871961.2 7083064.6 4304466.7 4024062 3690885.9 5563702.1 3210662.5 3432861.3 3988643.6 4652932.8 3096045.8 2364247.9 3037916.7 3053738 4188187.8 4319155 3392453.6 587800 2824134.7 4408858.9 10770696.2 10445611.2 4282978.7 4202828.5 3255339.1 3096886.6 4975921.3 4835885.6 4122398 2277323 4136888.4 4514857.8 4361117.2 5214496.8 4986321.1 4487220.7 3775425.2 4684687 4499927.4 2604755.2 4009801.9 4623372 4609222.4 10600634.7 10193680.9 12876620.4 11735743 9752735 9932456.2 4370908 2288019.4 2236184.5 3283904.8 4166637.5 4872186.7 4065194 3505450.3 4946438.3 4809264.4 5811630.6 4990999 4652074.4 4493260.6 3583858.4 1007084 4899488.9 5302436.9 3072278.7 3938785.7 9534589.2 8713119.1 5050645.1 1985214.6 2309650.4 4344264.3 5137390.5 4674282.8 2982789.5 8174697.9 4685429.9 4925739.8 2686277 4298261.7 4222059.6 1983033.6 4248414.2 4769380.6 3462145.2 4221001.7 1697482.1 9831216.8 10416898.6 13868434.2 4363348.4 186.9182_30 - - - - - 186.9182 30 4 186.9295_25.3 9436223.4 1834007 2055978.7 1740160 7872260.1 9972664.9 7689289.1 7576818.2 9475692.3 8272955.6 8623488.1 7095242.1 8420588.4 8980621.5 9369118.6 6876825.7 9203332.5 11116926.6 11425029.2 11895130.2 7637153.7 10390359.3 7058766.8 8651948.8 11067833.9 2127716.2 2197001 6669203.9 17353153.9 9834588.1 9748237.5 8459671.8 6152807.6 6808471.8 7135370.9 6582755.6 6438184 9835841.8 6467483.3 7250099.5 5925626 7094228.6 7827010.5 11689209 9790780.9 12229402 11973840.7 8527284.5 1893019.5 1785629.3 1885430.4 1574870.2 2424717.4 2444700 6347381.3 7724321.6 7239331.6 7897653.5 11067336.2 11539082.6 11130278.1 12663285 10951827.6 8644673.6 13299686.4 11433547.3 10946651.4 8993135.4 12255843.4 14838049 9721928.8 8781423.1 7090922.9 9278133.9 2002328.1 2219214.6 7949831.3 8908148.4 7647815.8 12797351.6 8423855.9 13913521.2 11114527.2 5729300.4 7005546.4 8135623.3 6021388 9507306.8 11075033.5 6983100.2 7691227.2 5931283.4 6244554 7243887.7 7631676 8238036.7 8769983.1 2143481.2 1953815.3 2114424.6 338060.9 1567522.2 1844663 10271351.2 12940599.7 9175631.7 11342280.6 10249952 11294728.2 13884697.9 11704005.8 10914789.7 13259861.9 9056064.2 14423612.9 9271736.9 7678970.3 6963533.4 8765055.1 6829864.4 7833601.4 9952299.2 7290267.4 1639977.3 8305123.7 7375315 5228943.7 6439520.5 6409554.8 10738503.2 10007649.5 6606919.7 7624841.4 8944385 10050258.3 7253624.4 9031972.3 3231453.6 9619685.9 8136493.8 7360946.1 9861238.6 9036674.2 7528141.1 7629627.5 7599892 2096471.1 2567875.3 3551424.8 2550192.8 2661307.9 1470981.7 3571145.2 5688487.2 6434614 5335060.3 6467838.3 5654735.4 4051895.8 10527655.8 7970535.2 8330367.2 7042618.9 7457801.5 5877920.6 13206915.7 7874612.9 8125689.7 8412005.8 8745405.3 9685736.9 7589716.5 9477891.9 3354460.1 2005359.2 6893635.3 11221077.7 14301377.4 12083816 12986899.1 10358665.4 9065464.9 7848339.8 8130666.8 9528859.4 8584076.9 11547863 8147736.7 13201845.2 9112417.7 9436321.5 10110212.4 6621457 12220067.8 11719566.9 9088029.5 3236227.3 2793308.9 2323891.7 2061121.9 1894342.5 1525958.2 9070809.9 9457791 9990216.8 8232610.8 9547125.7 13709406.1 9991348.2 4053504.1 11224410.8 10217581.7 12335078.9 12523033.3 11475459 12167939.7 10986269.9 9343844.5 10409866.2 9182045.2 8546702.1 12117676.3 2295768.7 2356801.3 10641598.1 9356839.5 8231142.6 8854610.9 9101658 9729291.5 8439348.8 6441662.9 7591993.2 8643943.6 4760902.5 7336116 8107506 9645697.2 4047044.1 8752446.3 8956507.7 7472011.2 5800855.5 1847245.9 1534848.5 1939095 5933918 186.9295_25.3 - - - - - 186.9295 25.3 4 186.9603_31.8 9502661.4 6870495.2 6694059.3 6926947.3 9727173.1 6977677.6 12743012.2 7521908.9 0 6252768.1 6068830.2 4019069.5 11967072.7 21723001.1 609874.4 1409016.6 5934836.4 11384723.2 2228581.1 4833030.4 4965364 10858723.4 11555911.8 19747814.8 21532033.5 5368815.5 6634803.3 830417.5 9704228.4 4720694.6 8142768.6 8657725.6 8408547.3 4923772.6 44716545.4 7444217.4 20652408.2 19864009.5 26636314.9 17107488.6 0 3933886.1 339025.4 3587857.9 7094864 11273848.6 4640002.6 22992015.2 6243466.2 6717164.3 7327909.2 4643546.7 4311481 4507465.3 15946114.2 2358669.3 0 0 6919977.2 14863079.2 9287214.6 11987908.4 2901540 19802411.2 10012466.7 0 0 0 6344911.2 15387242.3 9565053.9 28745638.6 10085677.2 925953 5588294.8 5240411.7 24102288.3 9148692.6 0 5481097.4 0 6006664.5 10072133.4 12465555.6 0 0 0 9619219.9 18265752.8 16355117 22640050.5 0 15717039.7 1213799.4 10762814.7 0 0 7495592.2 7150147.2 10711294.2 8277864.1 7753872.7 7525659.2 28131748.4 6994759.6 7398245.9 18033870.3 14980880.8 6859899 10675530.5 4456090.9 0 3459699.4 3144221.3 2494477.9 20223575.6 40096875.5 8333110.6 15085690.6 9774392.5 2587077.3 9064206 2263610 7211038.2 16896862 3880240.6 8198732 2579183 2233882.7 8782875.3 5905431 1328964.9 6305405.8 0 3018296.6 2108171.3 17505658.5 19078655.6 9787899.4 7733186.9 17298827.5 26088715.9 2231961.8 3035974.3 20180191.8 5585115.2 8807089.3 10100325.7 6789453.4 6651601 5360991 6298517.3 0 22031153.8 8792670.6 5869581 0 0 0 11842713.2 4549408.1 9240430.4 724908.7 11515301.7 45477907.3 24129560.9 4609963.2 17064633.8 19250783.7 0 9383582.8 14243288.8 4417906.8 5014544.4 6047301.8 15231495.3 1131333.8 11975405.1 7946170 6277696.9 22597564.7 11976455.8 17904450.8 13646605 2862617.7 482898.9 0 18551165.1 7589120.2 5697110.8 7723881.7 650206.2 0 2735760.9 0 6643742.1 8337345.6 8239702.1 6126527.7 5226944 4846479.2 4944330.5 0 920485.9 22232698.2 0 20536745.7 9885555.8 4260297.2 4031333.4 33573928.4 32669651.7 12485712.1 1238618.5 20290071.6 5879095.8 5016537 19058387.2 14594752.1 22725301.4 1012736.4 19381246.2 4626076.5 4490740.3 1115907.8 7388092.4 5102039.6 22007802.6 8811346 1214280.9 18040393 1274583.5 18553825.6 9165307.7 0 5828020.5 13923545.6 8689222.4 6326119.5 9189052.4 9094637.1 1400328.9 1537904 5184167.2 5138753.3 6433233.7 8374614.1 186.9603_31.8 C19010 Phenkapton M-2H Unique NA 186.9603 31.8 4 186.9756_65.2 0 0 0 213315.7 294137.6 516336.8 389105.5 520086 248175 344125.2 0 361739.4 434708.8 0 0 0 350355.4 353271.3 0 385242.2 160601.1 0 190598.7 0 0 1404084.7 0 0 195503.7 270016.2 0 362295.8 0 0 166602.2 314982.2 0 0 0 0 220515.9 277207.4 298828 307089.1 0 233704.7 203510.7 0 0 0 0 0 0 0 166027 0 154312 508458.8 427938.3 703394.4 446560.3 452399.9 265061.2 122707 397512.9 376113.8 425067.2 0 0 495188.1 0 0 169867.6 0 0 0 0 214926.1 0 312637.9 473843.9 0 0 302458.3 0 177274.2 206140.8 0 595347.3 0 0 320983.8 15560.8 0 0 203854.4 592587 0 601857.7 0 283654 0 0 0 0 329574.9 44565.5 531656 464422.3 14989.3 0 143746.5 263633.2 0 213147.6 0 0 164685 0 0 418268.4 0 0 0 285302.5 617092.6 0 272552.3 0 0 367765.4 0 460313.2 0 0 0 419086.3 0 0 0 0 228066 340190.3 326058.1 295782.6 689340 0 578501 275996.9 97460.5 0 0 231424.3 0 0 0 0 219502 0 404999.7 0 255370.1 0 0 0 0 0 0 0 251121.5 0 0 0 0 0 0 899922.4 0 0 0 0 0 0 253126.1 0 0 0 0 390955.6 0 0 765010.8 191018.1 0 224151.7 0 0 0 0 316617.4 0 0 0 0 0 268901.8 182950.1 0 383099.3 0 153755.9 0 0 0 0 270287.9 0 0 0 391820.1 427833.3 0 0 0 0 0 0 0 0 438474.9 0 534531 0 0 0 315160.9 0 0 0 0 0 0 650541.4 0 0 454921.6 0 186.9756_65.2 C08371;C13793 Dimethyl disulfide;Methyl disulfide;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid 2M-H;M-H2O-H Multiple InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N;NA 186.9756 65.2 4;4 186.9804_37 0 0 0 0 1446424.5 0 1011953 3357419.1 1275672 0 1406075.2 1275214.5 0 0 0 862238.5 708267.7 1439721.9 0 825229.3 2614434.3 0 684639 0 1249696.6 0 0 0 2490407.2 1109743.5 1143442.4 0 0 867663.8 3115337.5 0 1078963.6 1021342.3 1178033.7 792336.4 1290770.6 820624.6 3162683 778368.1 0 0 1420345.5 0 0 0 0 0 0 0 1472635.7 843656.7 0 0 0 0 0 3239481.3 1482342.2 1057097.4 1936522 1102388.6 2362760.3 0 0 0 0 0 0 0 0 0 0 729976.1 0 659447.2 2341402.3 0 1426790 758699.2 966131.5 678106.6 1247543.1 1457696 0 0 985403 2674381.5 464219.5 0 0 1490737.8 1299933.7 0 0 0 0 0 0 0 0 1828612.4 1053146.8 3731041.8 1494700.8 849390.9 973891.6 3033123 1190668.5 0 2479733.9 0 0 1311999.1 2389141.2 862116 0 1068009.9 994454.2 0 0 0 932179.4 613435.3 0 0 1127000.9 1211471.8 1868438.3 1112559 0 1212666.5 974254.4 0 566151.7 724829.7 0 1389080.1 0 1214818 1044642.6 0 0 0 0 0 0 0 2543133.1 0 1551478.5 0 833091.7 1345740.5 581304.1 764522.7 921027.5 884651.4 0 1967813.8 0 0 1085164.7 911399.4 0 0 1964591.6 0 0 0 0 0 1284593.4 1340448.2 0 1042546.3 0 880957.7 0 3029557.6 0 1005315.1 0 1151538.5 2806651.3 0 0 0 1784789.7 0 1586977.4 489380.6 0 0 0 0 0 0 3167300.3 0 1356457.2 1013952.9 1225380.3 0 964267.8 2739824 595633.6 0 0 1148768.5 763000.5 1597388.8 0 0 0 1818607.5 1169491.8 1147608.1 0 0 0 0 1645489.1 859788.3 862423.4 3262125.8 0 2785367.4 1433266.9 0 0 526252.4 0 1028466.8 0 1167577.9 1011290.3 996066 689000.2 0 0 0 0 186.9804_37 C18304;C18309 2-Chloro-5-methyl-cis-dienelactone;3-Chloro-2-methyldienelactone M-H;M-H Multiple NA;NA 186.9804 37 3;3 187.0014_80.6 0 828396.4 1092015.8 1205704.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840363.3 1264169.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1327621.6 635472 902073.5 1154346 808964.5 1030348.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1205353.5 734007.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693219.9 1633085.5 903113.6 925505.8 1038124.1 1339604.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958017.8 0 0 0 0 0 0 0 0 0 0 0 0 0 366003.9 0 0 0 0 0 0 0 0 1608775.6 1102057.2 1141467.1 757924.6 1235996.1 1003869.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371830.6 1680316.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1239562.3 848605.8 684120.2 911182.8 1639472.8 798904.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385992.9 1068838.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373789 938919.2 737045.9 0 187.0014_80.6 C18012 Flaviolin;257-Trihydroxy-14-naphthalenedione M-H2O-H Unique NA 187.0014 80.6 4 187.0071_31.8 985983038.2 649886239.9 834261494.8 828012231.1 1040590695 705876086.5 1431183173 790752872.1 0 689240521.6 582670887.4 382352295.4 1288951710 2298135406 231172785 449414144.4 630137342.1 1359270329 354386531.7 545154953 507516055.9 1235297936 1325052512 2449299965 2285001374 904272224.4 925030102.1 259894503.7 1124805883 598771270.7 949283980.8 1025983063 1007724421 512035344.2 2915072211 892664298 2410240077 2251764616 2778517154 1982904874 0 445808268 166921810.7 470222728.6 864050741.4 1244888149 476630540.1 2506550164 791749987.8 776949362.1 935549042.7 1014522752 985213689.5 924901607.3 1808731354 822394405.1 51991809.4 46514020.6 974108469 1758855658 1159789999 1500961347 797587854.9 2167992571 1323506253 24327787.6 0 2380895.1 848755522.5 1790821075 1212401355 2836709193 1239019097 595328466.6 1021136840 1015281445 2428394625 1188369012 282112604.3 788889260.1 230226676.4 777512756.5 1179125742 1454791722 182139248.7 0 149572978.5 1216965174 1961538166 1842068080 2412452509 212345675.5 1706371865 669520782 1329806542 376013705.8 151112880.8 1207778852 1102646292 1199595799 1004044721 905607926.4 946108810 2704268513 705801934.3 809412565.9 1848562887 1655516980 692608655 1183994088 567095775.9 97892428.2 594366546.6 532106495.7 450689382.3 2057847797 3806765086 950303827.1 1808339771 1055571313 466746918.1 1014236671 490926670.7 996222292.4 1903404252 606153672.8 600350139.4 391006304 455618705.3 1100829780 685058188.5 294102906 803747283.2 165674266.8 569947857.6 271877713 1983845621 1195177096 1126915316 850224928.2 1791405552 2463821351 393799209.4 458614663 2104481771 583168505.8 1037821951 1083151095 880355251 879891596.1 789835581.5 862314734.4 142089593.2 2236571903 827730271 763612278 189377602.4 175745619 160868746.5 1336378099 690528205.5 1132910501 350146177.5 1325593987 4355373159 1621103677 658694439 1923835304 2203412028 192138260.4 1261317823 1695500401 675546143.1 788323061.9 910305147 1791056734 359604165 1416014370 1019348406 884480158.6 2334832621 1423770500 1927533035 1654390247 538535606.8 345588705.5 239753785.9 1939198232 1111519388 791601817.9 971562178 299154264.4 175012989.9 577220964.7 183999137.8 867511593 1162095452 810773709.5 941081394.5 684060114.8 683893200.3 673674371.4 65626453 286117054.6 2277706845 66579904.9 2003312011 1139004397 551458881.3 556361851.2 3348814442 3246826410 1387400779 256256264.3 1883798682 756002961 574966203.7 1938981597 1514102527 2206117605 237206869 1890773830 637901867.3 634567563.4 217853610.8 885183526.6 622254433.3 2107552713 1046875751 213600928.2 1847607669 204115449.4 1857946536 1053920375 921085069.9 674393319.5 1512565318 1019514619 741954412.9 1071654914 1096826732 298800788.8 255602741.6 694156189.2 706149565.8 763675781.6 1017339640 187.0071_31.8 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M-H Unique NA 187.0071 31.8 2 187.0143_23.1 11004359.3 8608356.3 11984831.5 11987745.9 16148926.8 27663691.1 17705941.4 29711620.3 23685167.5 22201569.6 9669198 25406667.7 19298165.5 23934365.8 21275276.8 17866998.3 20641745.6 21934296 20219022.4 14761287 20486859.1 16686544.5 15283591.2 21211987.1 12366935.6 12584871.6 12677252.8 17455233.5 20517293.6 9134784.4 18290046 33494980 12231101.8 15975795.7 29679458.4 6662013.4 17083807.1 12843916.7 39634411.6 25385484.7 12916521 21370253.2 15387279 11283954.3 20144276.8 20337444.3 18815134.6 18322015.9 12501215.8 11709707.8 10071976.8 8860696.5 12882769.1 10972191.1 31943731.9 19433169.3 16631045.6 18668233.9 22100562.6 19678607.3 34374436.6 30972776.5 18032034.4 25035243.6 34387652.2 23730631.9 14200153.3 14955131 21508037.3 22380331.3 23495547.8 15484069.9 18666398.9 13805275.7 11202231.1 11156634.4 12836114.8 22414418 16831590.3 17068079 15228726.6 19272815.6 25426673.6 15267074 22145934.2 11266875.4 21178768.6 15557800.7 27775190.8 13413018.1 15137342.7 18006956.1 16925558.8 8186922.5 19991644.7 12920114.8 13778052.2 9565405.7 10830051.4 7451082.5 12018054.3 12126570.1 11770870.4 13617821.1 14510576.8 18109245.6 35526511.9 15493945.5 11389270.6 23236572.3 23780897.8 24456014.9 25410212.3 17168986.5 10933625.7 14951075.1 16523999.1 16488533.9 17383511.1 11476695.8 18495745.3 23288661.9 19943249.3 12943440.1 21550996.2 18618096.1 21683115.8 16533595.1 13269678.6 20047027.2 16326347.2 21269007 27979324.1 30357520.6 18869449.6 22949504.5 30769719.1 5380496.6 12564721.6 8832253.9 26241687.5 13957963.8 18744953.2 14283740.2 27682111.8 23120106.4 16675512.9 17796871.8 11236247.1 9171622.3 13119464 9178856.5 27096143.7 9901136.6 17485222.9 23193777.7 17492043.2 16401901.8 15364151.9 21561806.2 19976798.6 38570006.3 10295543 14997514.6 20605841.8 23259052.7 10680607.5 9470192 7419833.4 15024898.7 11641236.5 21494091.4 24036936.1 14996594.4 8904431.4 10997419.4 9356100.8 19560222.8 28056473.1 24453110.9 16598546.4 20653548.1 15185050.1 12757659.8 18419282.1 23689121.7 26616441.1 16146368.8 26569104.7 21693110.2 23698422 21135581.3 27658939.1 24490024.8 22941138.9 17735688.3 17063595.4 10899350.4 10760461.7 11905094.7 13659156.3 13198160.6 20969075 18991489.9 18126023.6 18782525.6 13061099.8 24157092.8 26629221.3 7782299.4 13414059.7 11795038.4 20132461.3 20073612.3 15083826.1 16504995.4 29618570.9 13787159.5 11842233.9 22158924.4 16352544.8 19666675.3 15690174.2 13604338.7 21654658.7 37586081.2 14949234.9 15837513.2 12549101.6 23663636.6 19465200.1 17286789.9 14629514.8 12642222.5 15407925.6 22669167.2 11901751.4 36957039.4 9601479.4 24102663.1 30682676 21347610.8 16895029.1 12570250.7 13248563.6 11363588.8 13559136.7 187.0143_23.1 C12114;C20345 4-Hydroxy-3-nitrosobenzamide;Isopentenyl phosphate M+Na-2H;M+Na-2H Multiple NA;NA 187.0143 23.1 4;4 187.0243_25.2 3250570.5 180073.2 153230.9 165535.1 1117076.7 141538.7 171231 246366.6 138828.9 156051.1 2491217 269512.7 6936640.3 6983201 211334 173253.4 165615.3 148023.7 160650.7 159067.5 112980 248628.6 297792 0 629657 221151.6 153241.3 151871.9 138585.3 1809206 159945.1 152716.4 3506139.5 275760.9 212202.2 144691.3 141528.4 134247.9 15674583.6 163870.4 145798.8 129044.1 164347.9 155232.3 200842.4 182855 280130.9 4801375 187402.1 164201.4 427378.5 224095.6 137716.6 196789.6 96936.7 95343.5 129026.7 84923.3 9354335.6 362660.1 62225.7 263613 306064.4 345636.6 221779.1 104309.7 215635.6 363688.3 132202.2 137939.8 459024.4 132612.2 89834.4 8368967.3 153766.3 44855.1 172658 119956.3 0 62062 64601 216598.9 467907 0 238794.1 457338.7 585602.3 242436.2 80534.9 4717249 87430.4 100882.5 9294128.2 55526.2 8906679.7 325302.4 68327 123126.2 125469.6 91176.4 4926436.1 133775.6 281398.5 2749265.2 57584.3 69227 122295.7 75093.2 4663974.1 676465.8 150641.7 194569.7 60871 77028.2 75245.4 167759.1 53196.7 126908.5 75899.7 67887.1 176918.4 599862.9 0 88153 8835945.3 45419.3 113508.2 33769.7 56862 12488543.7 90918.5 0 354845.9 77624.5 0 190712.7 0 91389.5 54025.7 232631.4 0 416662.3 583966.5 5721230.1 107159.3 123534.4 98584.6 124014.5 138107.5 3886073.3 65914.9 4683231.9 61041.7 69206.7 14903051.8 28013.1 68302.7 45471.4 33675.3 65521.2 92261.7 56549 4820152.9 61881.3 2560824.9 67632.2 50147.8 48437.6 94132.8 80729.8 86728 1102859 53308 0 61023.1 170066.2 15085.4 204798.5 0 8458.9 2993899.4 37206.4 60406.1 1760880.1 0 58856.2 135643.1 0 646121.3 372928.2 886964.6 0 10742.6 78343.6 9644 95559.3 2670401.4 63530.4 4308875 0 0 0 0 314387.2 0 0 0 0 0 209879.5 1999189.8 4655657.2 7791227.6 0 0 0 0 0 0 0 0 0 6072729.1 5286949.5 0 0 0 6902499.4 0 0 6742730.7 0 0 777329.9 2462805.7 0 2203818.9 0 2790810.9 0 0 0 0 0 5645070.6 0 0 187.0243_25.2 C04002;C04225;C11514;C11515;C16579 (Z)-But-1-ene-124-tricarboxylate;Homo-cis-aconitate;cis-Homoaconitate;(Z)-124-But-1-enetricarboxylic acid;(Z)-But-2-ene-123-tricarboxylate;cis-2-Methylaconitate;(E)-3-(Methoxycarbonyl)pent-2-enedioate;(E)-2-(Methoxycarbonylmethyl)butenedioate;trans-Homoaconitate;(E)-124-But-1-enetricarboxylic acid M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 187.0243 25.2 3;3;3;3;3 187.028_24.8 0 2307773.8 1687644.5 1001510.1 3104862 6690335.1 2962226.4 2473728.2 2152345.2 3227264.6 3970212.9 3954429.1 0 3255766.2 3612453.4 0 1909781.5 2653186.4 0 1279168.4 0 3934317.4 4097754 4329686.9 3754672.9 2726312.1 6009833.1 4624118.5 1923090.1 2066908.8 4091204.8 2708370.8 3600770.2 1411289.4 6061387.8 3051453.6 2316045.7 2498343.2 2528398.7 0 2522340.8 2239622.8 5180125.7 8034266.4 1747560.5 6899529.4 2900946 2224391.5 0 3188778.1 1256779.9 3826253.2 2200622.7 1715475.8 2760095.7 3069705.8 0 0 2162089.5 0 2702610.7 2879784.3 4317779.2 2183447.7 4417600 2660999.8 2715442.8 2527738.2 2877071.3 2067595.7 2723772.3 2458948.5 9590463.7 0 1895884.6 1535737.1 3209841.8 4283097.7 0 7229470.4 0 0 0 0 5346404.6 5010665.6 2825516.2 3289924.6 0 0 0 0 4414203.7 0 0 0 2834171.5 0 1774296.1 1730544.7 3672026.1 3144048.3 2267385.1 0 0 0 4285613.6 2303888.8 2170025.9 1730628.9 2752003.4 0 4890003.3 0 4435977 3068555.3 2501980.4 6706848 2579862.8 2170808.2 0 2214111.3 0 1049068.5 3064861.9 6857329.9 0 0 2715032.7 2161152.1 1978815.5 0 3190036.4 5908993.4 0 0 3217263 2258920.8 2327434.2 0 2946180.6 5822868.6 0 2736994.7 2379890.5 3855790.8 2741650.5 8505852.3 2057360.2 1120133.9 0 0 1803451.4 4290365.9 3176020.4 2974942.2 0 1492553.6 1355621.2 3520087.8 2317051.5 4861351.5 0 3353259.3 3844980.2 6294823 4287463.1 2087419 5481120.4 3128952 4005422.9 0 3567515.5 0 3596632.7 0 1985873.6 4835991.5 1960428.8 5845983.4 4990178 2990876 2857898.8 4543911.9 4803692.4 3734629.8 4172360.2 0 2343310.6 2338519.1 2829764.9 0 233323.9 2113582.7 5490211.2 2354440 0 0 468843.3 4791423.6 3047702.1 2557180.7 5702170.9 3485733.1 3119419.1 5065270.2 2191882.9 2643968.4 8221251.6 7199768.3 2921996.2 5106337.7 1360230.3 2488751.1 2981537 4837680.5 1316241.5 5304268.3 3614741.8 3257372 1743932 3650602.9 0 3388606.9 0 1794781.3 2486275.2 3646693.3 0 1914073.2 3765056.7 2218624.8 2642350.2 0 0 951870.5 3337389 967311.4 3857464.8 2405359 4169180.8 2988261.8 0 1214495.4 3759799.3 2023287.6 0 187.028_24.8 C05842;C05843;C16398;C18320 N1-Methyl-2-pyridone-5-carboxamide;N-Methyl-2-pyridone-5-carboxamide;1-Methyl-5-carboxylamide-2-pyridone;N1-Methyl-4-pyridone-5-carboxamide;N-Methyl-4-pyridone-5-carboxamide;1-Methyl-4-pyridone-3-carboximide;2-Amino-4-nitrotoluene;5-Nitro-o-toluidine;4-Amino-2-nitrotoluene M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N;InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N;NA;NA 187.028 24.8 4;4;4;4 187.0403_43.1 9132492.6 0 493458.7 533108.1 0 0 0 0 0 3424290.5 0 0 0 0 0 0 0 0 0 0 319684.9 0 0 0 0 483589.5 470162.4 0 0 0 0 0 0 1744150.6 2719280.4 0 0 0 0 0 0 0 0 3986981.1 885004.7 0 0 0 478157 448901.8 0 0 235986.4 184952.7 6221049.3 0 0 3409612 0 0 0 4005957.7 0 0 0 0 5880098.8 0 0 0 0 0 0 0 270612.3 203299.8 0 403760.1 0 6184526.6 1354870.5 0 1008913.5 0 0 2765674.6 2205179.6 0 0 0 0 1149338.7 0 0 0 0 0 194395.3 172930.8 915102.2 0 200092 200927.8 0 0 0 2322949.2 0 0 0 1282787.3 0 2787550.8 0 0 0 0 0 0 0 0 0 0 171308.1 0 0 0 2380131.4 0 0 5536802.9 0 0 2354941.2 0 3438312.6 0 0 0 265745.5 0 0 0 0 0 0 354265.1 289369.8 3967624.8 0 261537.2 228185.2 0 0 0 0 0 0 0 552414.6 0 0 0 0 0 12278682.5 0 0 0 0 0 0 0 0 244560.4 0 0 430234.6 0 2143598.8 0 5900824.1 0 0 0 0 0 0 0 0 0 0 0 0 1031878.3 495362.1 689597.9 423342.5 1249282.3 12284072 2831386.1 2881040.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95396.4 0 3373437.1 3341197.4 0 328171 0 528234.9 0 346909.6 0 575597.5 0 0 491697.5 53455 531870.5 0 0 0 0 331942.2 1067956.4 1881716.4 2379460.8 10550237.4 10779035.5 187.0403_43.1 C03203;C10387;C10398;C16212 1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;Plumbagin;Ramentaceone;7-Methyljuglone;3-Hydroxy-2-naphthoate M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 187.0403 43.1 3;3;3;3 187.0539_31.9 9214047.7 7122165.5 6047114.2 6022317 9726759.4 7373002.3 12524880 7533502.4 0 5675994.6 5568870.8 4256776.3 11958003.8 22281815.3 451100.8 2266922.1 5613100 11795700.8 2065313.6 5269574.3 4975483.7 10666593.7 11900208.9 20594261.2 22422022.8 6373603.1 7712315.2 926320 9781862.7 5311863 8425408.4 9028574.9 8154627.7 4918457.5 45123017.7 7614773.4 21257992.7 20211018.6 24648424 17737270 0 4049645.5 126789 2205851.1 7549726.4 10359007.8 4737259.3 24282479.5 6386611.6 5866825.1 7948513.1 5386266.2 3810653.1 4296510.4 15748928.9 4553497.2 0 0 7551501.5 15135744.7 8882489.9 12323629.2 856325.9 18918376.4 10668569.6 0 0 0 5072571.7 16191163.8 9659739.8 28999455.2 9597970.9 0 6759457 5689077.3 24975450.5 8993281.9 0 5095340.7 4268501.7 6128062.3 9597704.1 12716984.6 0 0 552879.8 8951753.1 18620831.1 15540533 22838023.6 0 15818740.7 208330.9 11114257.8 0 0 7715452.2 7045210.7 9204362.3 6818274.1 6823435.2 7506696 27876257 6225249.9 7416388 18192254.7 14806787.4 6381626.6 10389770.7 5400417.8 0 3329119.9 2890452.8 3140594.6 20064310.8 40680693 8558662.7 16686336.9 10104388.7 2136787.6 9067473 2152099.1 8319996.7 17443911.1 4180368.5 8519646 1579572.5 1864806.2 8929193.5 5564370.1 818303.4 6564794 0 3531208.7 6624591.2 17033490.6 19115679.9 9969693.3 7469893.1 17634371.7 26879454.7 2071928.9 2333118.4 20163231.8 5208837.9 9249516.1 9912748 7076288.2 6188503.1 5609688.1 6529469.8 0 22993602.7 9518851.9 5918592.5 0 0 0 12371394 4846449.9 8936559.8 589339.2 11606977.6 46502367.8 22062185.7 4536817.5 17448141.1 21041017.4 0 8772567.4 14119361.2 4502106.2 5120766.1 6084751 16010041.6 751637.3 12243393.3 7675733.2 6447371.7 22466759.1 12190796.7 17903991.9 14017110.8 2687829.8 800128.5 0 18477958.3 7476990.9 5773848.2 7784916 533661.7 0 3244036.2 0 6431219.1 7912733.1 8362693.7 6315950.6 5047788.5 5114216.6 4639648.7 0 1063325.1 22327070.5 0 21241771.1 9595353.4 4536346.6 4533688.1 33891545 35140741.4 13407573.4 843311.9 19877505.6 5958037.4 5107217.2 19385319.4 14407236.4 22969354.9 971471.7 19478401.8 4775962.2 4050848.7 874491.2 7401716.8 5349920.9 21368577.1 9112527.5 915392.6 18417710.8 796142.7 18464460.2 9187412.5 9203927.2 5958171.8 13404420.6 8858239.7 6302859.2 9306665.9 9683868.5 1368983 1031705.6 5737988.9 5344666.6 6258904.1 8476377.5 187.0539_31.9 C01014;C07715;C08457 3-Isopropylcatechol;Fluorene;Diphenylenemethane;22-Methylenebiphenyl;1-Phenyl-5-heptene-13-diyne;Benzene 5-heptene-13-diynyl- M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 187.0539 31.9 4;4;4 187.0612_135.2 2575549.1 1619052.3 1467309.8 1295663 850364 1926861.8 2120095.6 1508539.3 1929895.6 0 1475565.6 1113864.5 2554223.1 2365383.3 1528034.2 2077729.6 1834895.3 962288.6 2845152.9 3227375 2472828.2 2144903 429124.9 3354295.8 2172101.4 1273182.8 2089140.6 2891444.4 2668185.5 2846171.8 1805022.1 3596897.5 1804224.1 1857015.5 2359523.8 2793058.5 2522423.9 1546532.7 1790787.2 1665925.2 3068889.8 2703849.7 3979511.7 1456973.4 589615.9 1231675.3 965633.8 2440719.1 805250.4 943711.7 1279454.2 1544782.6 1023901.4 923744.3 4191501.9 1986786.7 2810203.8 2627386.3 2127892.7 2507285.8 1057295.8 403049.5 2995098.5 3544179.9 2056279.3 1653115 1946134.7 2145538.7 3248402.6 1334421.8 3300844.6 1729829.6 595895.9 3102582.3 1154365.6 1373984.6 2303828.2 2776543.5 1551281.4 2314158.1 2190529.8 1820988.7 1663530.5 867652.8 1885085.5 1185779.8 791019.3 1957407.5 2794511.6 1550337.3 3462813.5 1468847.6 2009961.8 1155884.9 2240727.9 1468140 3060652.7 1170785 1968846.2 1879565.1 1540244.4 666092.3 1901735.7 2132669.5 2019258.3 1577529.5 2629402.6 1871844 2898285.2 2727681.5 2257122.9 856339.4 2614237.6 1100535.8 1601212.9 2187194.7 1664550.6 1329487.7 1361883.1 4215184.5 891981.5 2548536.7 1591378.9 985702.1 2110389.5 3397079.4 2814162.7 3230124 1627692.1 1520817.1 2062879.3 3549343 2896702.4 3174726.1 2410889.3 1664562.4 1696495.9 697997.4 1912991.4 1107684.1 1299318.8 2271314.9 4401646 2355191 1726041.5 1492567.3 1187784 1663701.2 1678412.1 810498 1543907 1412176.2 747771.4 3574208.4 2650797.7 4706245.5 1857512.1 1797379.3 3751776.8 1623373.7 1883231.2 2415311 3764089.8 1898477.1 3367089.9 703146 2552508.2 1606072.5 1467448.2 3072048.4 1933117.9 2152273.7 1213464.7 1799821.4 1759388.7 2288171.4 1633319.5 2629267.1 1899593.2 2504851 2306807 962549.2 1447230.4 1047610.8 2226553.1 2822628.6 1635125.2 842016.8 2182366.4 1730732.9 1548807.3 1390138.1 1790331.3 2055927.6 838715.7 2819361.1 2163676.7 1342255.8 1185289 1342961 911156.5 1944698.9 1188419.5 580057.2 2106513.4 2075900.3 1116427.6 2439201.7 1187946.4 3598832 3696774.8 4444367.6 2446886.5 1661324.8 3061514.8 1001345.2 2539845.8 1819744.1 1621021.4 1344131.4 1564927 2603507.5 1278209.4 748713 3956878.1 2276587.1 1596119.3 2439330.5 2919428.9 2015447.3 1800084.6 2227406.6 2166291.6 1843183.4 1149201.5 1278902.5 1794253.1 2853272.9 2224291.4 1244982.5 1791184.1 2628782.6 1025867.6 1356017.6 1615988.2 1465244.2 3063218.3 187.0612_135.2 C16589 2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M-H Multiple NA 187.0612 135.2 3 187.0612_295.6 1144890.8 729452.2 820859.3 1784766.4 813673.5 1056212.7 420968.9 691645.2 899257.9 2321807 1510381.6 749231.7 873549.9 883684.9 1212484.8 1385941.5 642395.1 1144755.7 1236713.7 892802.1 806800.3 1428680.6 570641.1 874038.5 836482.5 629568.7 762280.7 644138.4 662235.4 1795273 209344.4 1377180.6 373404.7 628776.4 577588.5 1304799.8 775540.3 1060835.8 768362 1133979.3 611933.3 973375.2 1223852.8 676319.1 821987.8 421682.4 1228729.6 897740.5 779106.1 960267 572314.6 683194.4 1211263.6 835782.5 910806.2 972933.9 1516749.3 907395.7 920900.7 651932.1 768797.3 612262 565995.9 657381.4 495446.9 1827289.5 661562.4 1036220.3 1278346.7 1180926.9 548251.1 2053257.6 730147.5 1121866 903109.1 825937.6 531441 690837.2 546949.8 1059964.6 1227186.9 812587.2 1062173.6 964407.9 683245.4 604171.6 2212682.8 1140956.5 762688.8 829213.3 476700.3 659860 592190.3 690702.6 1341897.8 460195.7 948355.3 1456811 672877.5 740574.1 478146 998838.3 744739.2 831223 1320199.7 936800.3 663495 930576.5 588185.4 1036946.4 822209.4 1221874.7 1587976.1 602854.5 1745903.2 406488.8 742611.7 1166409.8 1251686.9 816663.4 894936.8 411805.1 1286361.5 804221.2 1940841.7 1198343.2 703554.5 495946.9 834610 476378.8 481341.2 1077591.6 694049.1 1198152.4 893993 505467 1291829.7 1127346.3 2336282.5 603464.7 911892 1024122.6 738597.3 584945.8 1000845.3 569991.7 556946.2 1100434.5 827801.3 546931.4 525479.6 1229372.1 734796.5 469376.5 544229.9 362666.3 465285.8 788835.3 500858.6 770570.4 446634.6 559236.7 633685.4 640258.9 832826.6 650788.7 703707 1561322.5 1972127.9 1156470 1538554.8 724115.6 957437 927166.1 935403.9 1159058.5 1642979.8 766580.5 727899.4 1444395.4 877230.5 500919.1 1288246.5 1362223.8 1230010 535848.1 690915.4 1393872.4 1641676.9 1196059.3 970976.3 926360.8 1936775 993046.3 1356277.8 845992.6 1046418.9 643078.3 796475.2 964972.9 866464.7 1441715.8 1711318.7 1062643.5 673248.7 1345571 1694415.6 672153.5 601082.8 547799.2 859527.3 989643.7 619580.1 1209303.4 886134 1478616.9 1922196.7 1026446.1 551585.9 685189 669702.7 1483061.9 679594 427634.7 1004522.7 1113153.8 965747.6 775685.8 1383470.7 892298.8 1520168.8 1416358.7 554797.6 763616.7 553058.2 553990 654499.7 1581226.9 439076.7 532942.3 1157259.5 935646.3 1205050.6 777118.7 610074.4 285813.2 600646.5 187.0612_295.6 C16589 2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M-H Multiple NA 187.0612 295.6 3 187.0725_25.1 0 8354344.4 7467524.8 7729847.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10860821.8 11110515.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6019040.9 5740439.6 13736999.5 14278031.8 18367304.2 18078793.1 0 0 170708.4 124027.9 0 160288.9 222410.5 178266 0 111917.3 172353.9 184337.7 189050.6 113365.5 164148.5 0 141276.7 0 132887.6 285481.6 13277909.2 14243774.4 0 244902.4 170177.2 241683.1 221234.3 320424.7 287180.9 107993.9 0 205082 140436.9 157095.8 160565.7 0 0 193865.6 116672.8 229992.5 0 161997.1 262594 7443384.3 7875868.3 10884914.9 16298396.3 11430074.2 11681177.7 0 0 135531 128934.2 135494.7 0 225474 169351.9 151595.3 161336.9 0 218451.1 0 0 124427.3 0 0 124282.8 0 181763.3 9879308.1 111219.6 157009.1 0 101646.2 0 0 82707.6 176892 187011.9 204975.5 0 163840.5 116882.8 134250.8 0 136801 142984.2 174098.4 0 105878.4 137892 257711.5 10462745.7 10943658.5 19605545.8 10241111.3 8414923.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14394260.7 2199437.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5318026.8 4095996.6 11829604.7 13340689.3 10529514.9 9401501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15378625.3 15546395.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5441517 4837415.9 5366086.3 0 187.0725_25.1 C13779;C14147 XE991;Cyromazine;Cyclopropylmelamine;2-Cyclopropylamino-46-diamino-s-triazine M-2H;M+Na-2H Multiple NA;InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N 187.0725 25.1 4;4 187.0805_27.5 2589423.5 0 2195826.4 4270228.2 2734220.1 1589924.4 4339550.9 3309336.2 5742191.5 2276358.9 0 3533563.6 2140904.8 0 1172385.5 3681900.2 2916149.1 0 4139177.3 1998142.9 1424115.8 774627.8 1659829 0 0 3511215.9 0 1346662.3 3626344.8 0 3468596.9 4542092 0 2274906.9 0 3137743.8 0 1248561.4 0 2216988.5 2431814.1 803690.6 1752931.3 3551689 1346655.3 2319951.1 2576163.9 3099652.4 0 2650536.2 2205948.9 1635408.3 3329273.6 991070.3 4257099.3 4517418.5 2397432.4 1586023.7 3309752.5 2512916.6 3110403.8 2300878.9 6455450.5 2794606.8 2548023.3 2310142.7 2090647.1 4081053.7 2556678.2 1777494 2669378.5 0 3238200.2 2800993.8 1751218.5 1527574.5 2874729.5 2488863.6 3272396.1 1852427.4 1826025.6 2775447.9 1922232.2 1836133.1 3938609.6 4695979.6 2039892.6 587036 3581463.2 590360.3 0 2823989.3 3587763.1 1789136.7 2489950 2493545.7 1995397.6 3856035.4 1269626.4 2369866 4542047.7 1780974.3 1885589.5 0 3034860.2 2329688.9 1383902.8 1980244.1 1877407.9 3257587.4 1648948.4 1759867.4 4842290.5 2494672.7 3622888.4 4457619.4 3142786.6 4483886.8 1936869.8 3587234 4265205.9 2603420 2621151.2 1624886.9 2587594.4 2908400 1492451 5043519.1 2563107.7 3496881.4 2157626.5 1699037.8 1477215.8 1996143.4 2958587.4 1420942.7 2103062.7 1772563.4 3943444.4 3186570.6 3824821.5 1583565.5 2623406.1 2270732.7 2580977.2 3677417.2 3127909.2 2257343.4 1492152.4 2837247.1 0 0 4843492.6 0 2452529.6 0 2650893.9 1139845.6 2116793.6 2923548.7 2387677.8 2219756.4 2991927 1676366.6 0 1775847.7 2009036.6 1916519.2 0 1761461.4 2505199.7 4055672.8 2970067.9 0 6618830.1 2670355.9 3630530.8 0 3027823.3 2984323.7 2746578.8 2014874.9 967209.7 2919373.8 2764401.4 1697992.5 3801733.7 0 2181411.6 1896146 4217364.3 2175301.4 1892856.2 3141030.9 4847137.2 1494379.7 0 1936794.6 1020552.6 2320859.6 2475912.9 2575106.1 2486087.4 3552452.1 1322750.3 2291301 1623372 3245782 2906113.9 2391124.7 1598310.7 1750775.3 2802125.3 1930626.9 2082883.8 1852027.2 3824701.6 1705009.3 2505268.3 3000358.4 6257973 3475754.1 1192199.7 3654187.2 3973087.7 2426807.8 1933348.2 1871571.1 3685088.9 2400777.9 3915453.7 1327033.8 2905475.9 3275614.2 135297.6 2782225.1 0 4327590.5 0 3343512.6 1305432.3 3554997.8 4634011.8 4256752.3 1064755.5 1834795 2119442.5 187.0805_27.5 - - - - - 187.0805 27.5 4 187.087_55.1 0 0 0 923710.8 2948 140987.8 67587.8 18070.9 71871.4 327584 79952.4 41627.2 0 0 28960.1 57818.6 0 20806.2 106195.6 54314.3 158526 123041.6 64881.6 0 0 996861.9 1972390.4 84019.9 105165.8 103346.3 0 27998.8 0 80532.9 0 40084.3 0 65104 0 54225.7 0 60155.7 172907.9 40429.3 185920.8 1556981.2 38933.6 0 0 0 48935.1 0 0 0 208074.8 2662147.6 130589.1 123905 82978.1 106466.6 103777.1 118794.3 0 131405.8 142374.7 157076.6 0 90551.3 128079.1 171061.6 128607.5 152129.4 159718.4 175153.3 80931.9 0 0 143370.5 95794.3 112610.1 117226.2 118124.6 0 0 87804.6 0 1152425.7 0 149682.7 151234.2 0 93362.6 0 114888.9 93714.6 111725.3 186633.3 0 87641.2 121842.1 1849046 29438.4 290629.9 0 102449.1 23695.3 133241.1 1427549.1 192473.6 110827.4 798968.6 93002.5 115286.5 23631 154339.1 64078.6 224730 32278.7 58059.2 90520.6 0 1496201.7 14403.2 0 56629.5 125788.2 149100.4 0 6811.1 30706.4 490536.3 190987.6 59879.2 138103.4 551.3 32200.5 42888.5 0 9343.9 89925.8 0 214810.2 0 0 161505.3 52568.1 20029.4 28146.6 41503 93509.2 0 0 0 0 277715.3 0 0 0 0 171410.8 134585.4 25196.9 27919.2 157698.6 0 425001.3 139860 1575230.2 0 0 43303.8 157266.5 0 0 1682942.7 4526.4 153860.4 8064.3 403766.7 111178.6 406336 16991.9 0 129630.8 85721.1 128542.6 138809.5 0 123209.6 0 0 63814.3 104704 126450 200980.6 77153.9 104385.2 96211.8 73197.3 85985.6 0 0 195060.9 181742.2 0 115511.7 244419.4 0 53660 0 0 0 260830.8 0 0 0 409493.8 132465.5 67216.6 172403.8 175807.8 259225.9 0 0 221720.7 241198.8 52200.4 0 95754 0 235507.1 0 75275.5 76843.9 0 1534113.1 0 151609.6 0 0 0 133354.7 0 0 0 53276.4 0 187.087_55.1 C10733;C13244 Peganine;Vasicine;Antipyrine;Phenazone M-H;M-H Multiple NA;InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N 187.087 55.1 3;3 187.0976_220.6 776254.1 682623.3 940630.7 450860.5 3604050.3 698018.2 595746.1 747395.7 3217956.5 3682827.3 945268.5 1667856 2002754.4 826005.5 794307.4 2931027.5 1963891.7 4215345.5 956364.7 5259881.5 788469.2 816498.4 706298.9 737731.7 2301194.6 559490.4 689459.8 1205143.6 3491288.7 850703.8 3086987.6 749019.9 1211870.9 1248087.2 1125223.2 3273200.9 2028023.8 1456696.3 568145.8 2701509 4266539.8 1040210.4 1289328.4 2554483.4 2507822.4 1201542.3 2759606.9 1931973.5 540931 479716 613706 371925.1 840261.4 387039.8 2703300.7 1850274.1 2407336.2 5526258.1 3211077.7 947039.6 1962147.7 1863004.4 1753784.9 3548659 1149571.2 2301938.3 834262.9 1900845.8 4049473.9 2320325.6 1253916.3 1215748.2 1697292.1 923990.3 366363.6 483782.9 1862633.6 665518.9 715190.4 1567091.7 807154.2 1397600.4 2855931.8 2047821.1 3803445.8 1113089.6 2882323 2018899 883097.6 869007.4 823699.2 821195.8 521024.4 1861289.2 826832.3 4801455 821455.7 903665.6 511580 355324.1 128746.8 656491.9 1017756.4 2475514.6 2193709.3 685262.4 1792465.3 1158061.6 5422656.4 3053232.2 3411741.7 4322648.7 2029152.2 3259455.3 1611825.2 560382.9 1087520.5 321863.6 1972193.8 2065267.5 705371.3 649917.7 3874994 476189.2 886271.2 1185132.2 1734114.1 2692248.1 2562597.9 960738.7 604491.6 1997166 2353003.6 2036623.3 748310 2764829.4 1650347.5 615580.2 3179417.9 3119688.4 1771253.4 512451.3 442346.1 1327945.3 1246313.7 97672.2 933997.8 881033.6 628241.8 657324.6 873253.7 623278.6 768476.5 442464.4 1178862.2 3189121.6 2029688.3 3902177.2 1090332 1587677.2 4847637.7 671240.8 619729.2 3918364.6 869311.3 2068936.9 773795.7 870749.5 3433975.7 2145447.9 2650419.9 704548.8 3966523.9 694841.7 692186.1 926498.4 1409011.4 664985.2 1320207.5 2567481.9 935030.9 340431.3 1227423.3 1912832.9 2073609.1 2909743 1409465.9 948234.4 582331.2 3372437.6 2042213.3 3822255.4 848437.4 1170217.9 3159367.2 811067.2 1175933.3 391193.5 1678509.2 621601 1382254.8 1146713.9 1204977.7 894830.5 1320442.1 1116045.4 2041898.5 2654871.4 872840.5 2520891.9 1869196 3322054.6 917463.5 2903189.8 844007.1 2404084.3 781592.9 950104.5 4323929.6 972848.9 1598293.3 1523201 991472.6 990632.6 797642.3 1196712.2 733909.3 2316961.2 901530.8 2031047.1 658140.8 864396.7 3050274.4 946437 432137.4 2825868.6 1014007.6 1307226.8 2399917 2764627.2 1091127.4 1452214.7 7408066.9 1545737.6 811837.5 1519764.8 1212467.5 187.0976_220.6 C08261;C17878 Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Eucommiol M-H;M-H Multiple InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA 187.0976 220.6 3;3 187.134_54.4 11272903.1 15121842.6 13952063.3 13921902.1 11231411.2 25058467.5 17487013.9 12030979.1 19918713.3 46102421.1 20031627.5 14254811.2 10651137.3 9543716.4 14042215.6 11729618.2 8420613.2 14136106.2 27444960 15851066.4 24387279.2 24503529.5 15197308.5 13723308.7 17699643.6 15428522.1 14185736 20468542 20515695.4 24081553.3 10970930.2 13738668.6 15460790.9 18778563.3 12117341.5 13099518.4 19093756.1 14715358.3 11831823.5 16039537.1 7794609.1 15803369.9 28298836.4 15543392.5 32627069.1 20953351.9 11142068.5 13921845.4 14859563 14498413.2 17482873.8 16660427.4 16599841.5 17116258.4 32412084.9 8404662.7 13910207.2 18139227.3 10632273.2 14277034.5 16943444.6 21854910.4 8793779.4 22885777.2 16713128.6 27925065.9 7645385.2 8966568.6 12596050.1 30145538.8 18968225 22206218.2 28028788.1 27233518.2 16618676.2 16009095.6 8720380.1 26972795.9 14020727.2 19569843.3 14741137.8 16303636.4 17698585.5 8070116.9 12549153.7 8933162.7 16258006.7 11663277.9 21593780.2 22138176.9 10588908.7 11949274.3 9260419.8 18651196.6 10772114.7 14830175.3 30390219.6 13294074.3 12602946.1 17252110.1 16743271.6 14226516.3 14511008.9 13757535.4 20961888 14275951.1 20619724.3 15060295.6 24780909.9 20960599.8 13438528.1 19080653.3 22179699.5 12852135.9 27301092.2 16756497.8 30955360.7 11343011 17669999.4 17907183.8 7565792.7 23147439.6 11888724.2 15064693.3 15240377.7 21774680.8 18921801.7 10709146.4 10990350.5 12808969.5 11718386.4 34228675 16414551.6 25008132.4 14173342.2 16673086.1 12908915.4 6264772.3 15803379.8 16320557.1 13867594.2 29711829.9 10714331.2 4927490.4 26026151.6 18621099.2 17748085.3 17342787.7 17836966 16344704.3 14784119.3 12098852.2 12259273.7 7359179.3 19154657.4 8510673.3 10516631.3 12138632.3 11288597.8 18773402.4 18463221.6 14702223.4 11840699.4 16475278.8 21384064.7 31207521.6 16509336.3 13451844.6 28046659.9 10875800.8 12626002.4 20961913.5 11638885.8 16721976 14677141.9 12567849.8 16424730.2 11600673 39085693.6 15517063.1 36853949.9 18621619.6 12288110.6 18118581.5 16456410 16938738.2 20976886.1 18865681.2 14278757.4 12155065.3 8486748.8 13879865.1 23809528.4 21506341.1 26104055 13155177.4 20630407.7 11844270.3 16405432.7 17561027.9 14118657.7 15663455.5 22411191.6 27196570.6 14160402.6 16078093.8 22786446.7 12914888.9 13420417.5 9092361.9 16921276.8 19301570.5 19684384 12888174.5 12676938.7 8630317 39498693.4 18747785.3 14003553.6 21444137.9 23456238.6 23160349.2 15692134.1 13280685.1 25857095.3 27597254.6 15198927.4 8304226.9 15685108.3 14963992.6 28989939.2 16472670.3 16715003.4 16555762.8 6059351.8 10320690.7 4983398.7 22658404.6 13994118.9 14443799.5 7501546.4 19614321.5 14714306.1 13430681.4 15573323.1 18505391.3 11788223 187.134_54.4 C02774;C18067 10-Hydroxydecanoic acid;10-Hydroxydecanoate;6-Hydroxy-37-dimethyloctanoate M-H;M-H Multiple NA;NA 187.134 54.4 2;2 187.1808_55.9 0 0 0 0 60968.4 153677.8 78333 64967.5 101711.7 300235.2 105400.4 74586.6 0 0 68687 134540.7 0 0 124236.3 88606.5 172237.6 0 83778.1 0 98165.6 677528.2 0 83043.2 111802.4 0 0 58503.6 0 105509.7 64829.7 75340 0 0 259303 0 0 0 164649.5 86053.6 186570.7 95354 60908.8 164803.5 0 0 262567.4 0 0 0 0 75443.6 72366.5 106156.8 31758.9 0 106699.4 0 0 56171.7 54112.3 158657.9 0 556254.5 0 172888.2 0 0 166051.2 166834.8 411222.9 0 0 146846.9 0 90472.5 0 59264.7 0 0 0 0 80501.3 67543.8 108474.1 135553.7 0 43942.2 92193.7 104808.3 0 0 187718.5 0 57291.4 0 76651.6 0 0 0 135570.6 0 0 68805.9 249029.2 138994.2 24547.5 106580.3 159813.3 0 251348 0 305620.8 24042.7 98698.5 156848.2 0 219595.8 0 0 52694.6 0 0 4493 83474.5 227486.8 0 305679 70196.7 155296.8 100982.1 86251.2 0 0 91619.2 112848.8 0 0 0 0 194965.1 110501 0 84486.3 45339.8 0 0 0 0 0 316535.2 0 23014.1 0 0 128689.8 117772.6 64367.1 62592.6 0 0 0 162252.4 55492.9 0 0 0 0 0 0 14743.7 0 111918 123155.3 345840.1 206848.6 355952.7 36949.5 0 117339.8 117478.3 84783.5 112291.5 102488.6 57429.6 0 0 0 81324.3 128811.7 205174.8 0 0 0 0 0 0 284677.6 131621.2 181096.4 0 0 171488.3 0 0 0 0 69144 0 0 6767.8 0 293397.5 0 0 0 91266.4 0 0 0 119266.1 190274 40212.9 0 0 0 0 262734 0 58190.1 0 0 0 112418.5 0 0 0 89085.3 0 0 0 0 0 187.1808_55.9 - - - - - 187.1808 55.9 4 187.8425_28.5 5410349.5 2138402 7003616.4 7518214.4 1541894.7 2941716.5 6392775.4 2460555.6 2195601.2 2253508.9 1955458.3 2503559.6 8728905 819375.2 3207107.4 7269721.8 2360892 1855014.8 2402759.5 2956270.3 0 2054547.1 14916897.8 2150288.5 2780254 6534855.6 6101945.7 2714175.3 2974902.9 8171222.5 1005427.5 3249858.8 2164215.1 10210243 9361093.2 2085606.9 1096075.1 8153334 1937899.7 2914602.1 3995604.6 2620769.4 5142557.8 3198245.9 5739551.7 2013977.2 1799651.1 4042617.5 4339122 4595948.2 9011261.8 1314651.8 3476874.9 6909403.5 1708094.7 2204043.3 2654513.8 1536957.1 3469915.3 3564273.7 1591879.8 1948217 2442628.7 1479600 8539542.3 2667002.4 4870149 12671290.1 2794997.8 2418123.3 4764340.9 4614214.1 5505416.9 0 2930314.1 1599751.8 4507308.1 7530323.4 3083016.8 2509108.9 1657207.2 8557727 600658.9 6651181.4 4179690.7 2466322.4 7269123 5163072.2 5404759.3 1346837.8 11340131.6 2590448.4 0 5168860.8 3085796.1 7423598.4 968088.5 4045594.2 3151617.3 11995789.2 4479394.3 4233534.8 5476560.8 1680275.3 2905767.6 3401537.2 3696945.9 9966142.7 1635992.1 6680078.9 10128851.7 3642528.7 11451848.9 3331853.4 3946650.3 0 2926346.6 2558258.3 1670673.4 149239.4 5676086.4 4437413.6 2613427.9 5401463.2 6441218.3 2988530.5 3862158.9 2982961.9 2199002.4 4741782.5 12678106.2 2128223.9 2017952.2 6868485.8 4230794.8 0 502271.7 1299754.8 2930472.9 3402944.2 3826213.6 943746 2239905.4 2772435.5 0 0 3061428.1 8181038.6 6141042.5 2039126.2 9582003.7 2383624 0 5020143.9 625784.2 0 2393810.8 5173225 3640913.5 1309420.7 2866523.6 2681300.7 2877693.1 6121871.9 9070021.2 10997878.3 0 12753034.1 3480074.6 8549036.3 2280080.6 1813427.8 1206851.9 2274382.5 2344971.3 0 6669647.7 1354831.4 5317004.5 7472383.6 1134011.9 1409475.3 2275991 0 4610985.7 3626659 3857344.7 2947321.9 1896149.8 5113668.3 10323242.4 5850810.4 0 3950940.7 1563162.4 0 4765852.7 3922070.6 2212403.7 0 4234029 3087734.9 2057936.8 8880860.7 7255433.1 3452013.6 2267351.6 9140904.1 11627506.6 5262867.4 0 0 3235261.8 4603495.4 3000262.2 6886940.1 3269824.1 0 3807852.8 4693789.7 5374266.4 239307 3042231 2384412.6 0 5262035.9 3241815.7 0 557073.2 3847844.2 0 2726754.9 9199206.8 5423498.3 1717501.2 10752713.2 2918606.3 2929739.3 2587428.8 3515984.1 2653887.3 121256.6 0 6845476.4 1843500.3 0 2605449 187.8425_28.5 - - - - - 187.8425 28.5 4 187.8611_29 3916279.6 0 2315045.8 1640761.8 4979411.3 3700603 1576814.2 2655883.8 7873686.1 7150206.1 1685827.4 2155579.9 1356131.3 10605576.2 1342688.6 1259345.5 6533270 8442287.4 5418287.4 6324077.6 6564019.6 11647784.6 3805563 1869473.3 4517228.2 0 0 1128300 6732610.2 2726623.5 2429050.9 4199544.3 3558541.7 6217388.4 3862534.7 14847328.2 2343042.7 12704772.5 2163503.4 3127275.8 1796478.6 855548.4 3609401.9 4903795.5 9265658.8 11432851.8 7266026 10881451.6 2692810.7 2796071.7 4483954.6 1314601.2 0 0 2595808.7 4141932 2651496 2126396.3 4029098.5 2895604.4 5213996.9 5371836.1 3202277.9 10135462.1 8340383.2 1419951.6 3034125.5 4232584.7 2298064.6 3815184.2 2700287 10748108.5 5182785.3 4785468.1 507486.1 0 4533312.9 3496644.2 3115395 2468939.2 5305601.2 8491257.6 15093556.5 12164344.2 4333892.4 2343234.2 7543079 12052870.6 2276716.9 6926630.4 2805075.2 2439073.5 4364530.3 3094213.3 1725920 5020387.7 9800888 0 3912599.8 0 0 0 3120386.7 5048830.8 2942752.9 3257189.1 2389957.9 2966698.1 3002165.6 2995667.8 3186431 4207994.6 3171482.1 4271497.7 2459760.6 8706697.7 3609686.3 4833163.1 7783080.4 4378643.5 4238543.3 3648205.1 3500910.2 3018246.3 2761577.6 4781111.2 2920370 2980970.8 3617274.8 3530230.3 4134931 4545931.4 3636462.2 3936725.7 4424309.1 25464338.7 7586781 4980370.2 4864963.9 3987203.7 2679669 3685095.4 4018830.3 4822868 15953176 6337093.4 3714837.5 1848218 0 4573459.5 3655804.6 11955486.1 3481967.2 3314798.9 651216.1 3315482.1 1773708.5 2717185.6 2147449.8 4054308.4 7206842.4 2748044 2904045.5 4287943.1 2931300 3343792.9 8344837.2 5315012.2 5139803 1531905.7 7791594.5 2820104.5 2638962.1 258833.8 0 2670557.2 2111631.2 6423679 5651476.6 4394989.2 2985650.3 6637666.3 5177362.5 4201712.2 4165072.7 17136591.4 6460349.1 3183116.7 6639177.4 2443834.9 3098385.4 6413872.7 11241153.9 5445314.8 3054721.4 7333280.4 1600830.5 4925333.1 0 0 5485427.7 4184125 1835308.1 2811884.6 3179538.9 4037637.3 2407256.4 3948761.5 3749532.8 1428834.8 6891091.7 2549234.9 3919008.9 6939237.5 2409647.9 2609184.2 4168905 17959900.2 2339962.4 2112969.6 1940211.1 3568742.6 2004246.5 5276279.1 3325134.3 2691625.2 3587852.4 3751437.7 8100396.3 3457560.3 15153467.1 3271663.8 14926480.8 5944778.1 5206109.7 4770225.6 5100059.6 5885061 2631846.1 1992406.8 3458610.3 3681044.9 4591329.7 1125599.1 1355228.5 1933144.2 9052592.4 187.8611_29 - - - - - 187.8611 29 4 187.8889_26.2 0 0 869333.4 257615.1 2214173.9 4544030.9 1476911.9 1110249 0 0 0 0 0 6673372.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4790047 0 0 0 0 0 0 0 0 0 0 1164960.8 3336373.6 1494829.7 2298345.5 0 832514.2 0 0 2860540.9 0 0 0 3150154.6 0 2741016.9 0 0 7985979.4 0 0 0 0 0 3139581.3 2949199.8 0 0 0 0 0 0 0 5849000.6 0 1008105.9 6007271.2 0 0 0 2881495 0 0 3407744.5 0 0 0 0 203692.5 0 0 0 0 0 0 2386702.5 0 2345316 0 0 0 1026659.1 9466359.3 0 4197196.5 0 3699371.4 0 0 2977386 0 0 4611121.7 0 1386517.8 0 3144660.4 0 4223325.2 0 0 4184900.5 0 0 176387.6 0 0 0 2880200.8 0 4873809.7 0 0 228198.7 202576.1 247741 0 1323813.3 0 0 0 511928.7 2975037.6 2210177.4 0 0 0 6404885.6 0 0 0 0 0 0 0 0 0 0 0 0 0 495558.8 2841971.2 0 0 0 0 2491747 0 0 0 0 0 0 0 0 3898133.1 0 0 0 0 0 0 0 1715465.6 0 0 0 0 171968.5 0 0 0 0 0 2274925.5 0 0 0 0 4703447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2999660.1 0 0 0 4560122.4 0 3662098.8 0 0 0 0 0 0 0 0 0 0 0 187.8889_26.2 - - - - - 187.8889 26.2 4 188.0023_26.2 0 1911003 1058012.3 2028040 0 0 0 0 0 0 0 1677242.1 0 0 3000468.9 0 0 0 3653932.6 0 0 0 0 0 0 2410385.8 2448641.7 2486961.2 0 0 0 0 3456179.1 0 0 0 2680075.5 0 0 0 0 0 5551541.1 0 0 0 0 0 4111825.9 2605060.5 2493993.5 3548442.3 2090464.8 2314155.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4687494.1 1609477.1 2516580.5 0 0 0 0 2395397.8 0 1328417.7 0 0 0 0 0 0 0 0 1776608.6 0 4996266.6 0 0 0 1804619.1 1912990.1 3572158.9 3383554.7 1527699.9 1793166.6 0 0 0 0 0 0 0 0 2591245.8 0 2367904.7 0 3777393.2 0 0 0 0 1085728.2 0 0 2832618.2 0 0 4515075.2 0 0 0 1842407.6 0 0 2642498.5 0 0 0 0 0 0 0 4709399.4 3648928.4 0 1579431.2 0 2176977.1 1778066.1 4360969.6 4604513.8 1856089.9 2769844.2 0 0 0 0 0 0 0 0 0 0 0 0 0 5203947.2 0 0 0 0 0 0 0 2169913 1952287.5 0 0 0 3193272 0 0 4494735.9 0 0 0 1838585.4 0 0 2543254.4 0 0 1195588.8 0 0 0 0 1893364.7 1977054.3 4041517 3700958.4 1893752.9 1927447.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210514.3 1969885.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1901395.9 2190106.3 5094322.7 4441737.5 188.0023_26.2 C11327 2-Pyridyl hydroxymethane sulfonic acid M-H Unique NA 188.0023 26.2 3 188.0065_32.5 7146917.6 3554973.7 2793941.6 4103825.5 6761121.6 5311488.3 9196843.5 5897774.9 0 3551420.7 1940670.2 2473784 8457450.1 15331289.7 0 1341973.1 3914737 8166724.9 1469635.9 2619551.8 2664914.6 8137634.4 9155439.1 14299348.8 14681405 3796203.3 4030937.3 914813.4 6181616.7 2833899.6 6548374.1 6816477.2 6687319.9 2632138.3 26816886.9 6343367.8 14920617.7 14028727.1 17870791.5 11946094.5 0 2032085.9 934384.1 1784396.4 5788876.9 7611969.1 1830654.7 15566012.6 5820030.3 4954510.9 6427988.9 4396154.3 4055028 3870283 11294743.1 2002184.1 0 0 4964535.2 10750197.2 7479960.9 9017473.2 748734.5 14168362.1 9028275.1 0 0 0 5081098.2 10951854.9 7965557.7 19042189.9 8256607.9 654067.8 4516232.6 4275372.3 15653354.5 5615083.9 0 1412438.9 0 1234676.9 7047030.4 8416834.8 0 0 0 5630026.5 13165635 11255646.1 14915700 0 9533345.5 1210991.7 7863053.1 990968 0 5324044.4 4611009.1 5630671.1 4826699.6 3848394.9 4618473.2 17962854 5800757.9 5491061.9 12552651.7 11027590.8 4452820.3 7059531.7 1955941.5 0 2319065.8 2061750.9 2495288.8 12987609.2 26229096.8 5800113.4 10845964 7640261 1440739.4 6659587 1784648.4 6572840.6 12000468 2074920 6182536.9 1616904.9 1470250.9 7210802.3 3579803.3 1456077.2 4724383.3 0 2341257.8 4054215.5 13104168 12253084.9 6833690.9 5546000.4 11370143.5 17206387.4 1485312.8 1528408.6 12732591.5 1885763.5 6589560.4 5755735.3 4796514.2 4734075 4011184.6 4860712.1 0 14499405.5 5865216.6 4229513.8 0 0 0 7738881.1 2707681.9 6378256.2 589803.1 7540775.8 30397963.8 14217901.4 2574146.8 11813296.3 13794904.6 0 7099876.1 9511952.5 3405059.9 3484820.8 4452013 10165689.2 692103.8 8324893.9 5976856.4 4244033.4 15577100.4 7614010.2 12102297.2 9603553.4 1385557.5 664881.2 751252.4 12414304.8 5424078.3 4148382.8 5694705.9 0 0 1690747.8 0 4315155.8 6173608.6 5414505.7 4074795.1 3812027.8 3264255.3 3292387.2 0 1323213.4 14719614.1 0 13527843.4 6511797.2 2151632.7 1848327.3 22720480.9 22662711.7 8084488.7 1259927.4 12720435.4 3720251.3 2235572.2 12541906.8 9575368.4 15414055.1 0 12635441.5 2957859 3063967.9 2267483.5 5577606.6 2298057 13902974.2 7091754.6 344491.5 12342691.5 0 12728841.7 6866903 5500548.8 4254613.7 9419593 6387919.8 3378678.5 6818138.6 6591178.7 905484.3 1426581.3 3856265.2 3671563.7 4572792 6251467.2 188.0065_32.5 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[-0] Unique NA 188.0065 32.5 2 188.0104_31.9 77455401.4 46742907.6 60003755.9 61669958.5 77236724.9 50489937.5 103220502 59906251.7 0 48331387.3 42420398.8 27687727.4 94118111.4 178890939 18148785.7 32153035 49547682.7 99071128.7 26400289.1 39377805.9 38933012.6 89115623.5 105087327.6 177548670.2 177072119.2 66184183.5 66816055.8 19755469 82798707.1 46048366.5 72389871.3 83332088.3 78423582.1 36945064.7 212224306.6 60516571.7 184801948.8 176383560.5 199619623.7 150163833.6 0 31903532.8 8233961.4 35443384.4 66071776.1 94683583.3 34243615.9 175248265 54746767.8 56062196.1 68948208.3 66549592.3 64895877.1 62290611.9 134481509.3 58310007.4 0 0 68329066.1 127794091.1 83203350.8 109883848.6 55400697 159649764.3 97975135 0 0 0 60691476.9 132230304.5 84914316 211276767.6 90990837.8 41253076.6 70511115 71984426.6 189598135.8 84521921.1 16909731.5 56598542 10884072.5 58057337.9 85665319.9 106847474.9 7067552.5 0 4994111 87960190.6 153989723.4 123773832.4 171698229 11811259.9 121171721.8 43915348.6 94214660.1 22106743.8 5779289.1 86792310 79327507.9 83928962 74654835.4 64896959.3 68872784.8 195762366.2 54609159.4 60598877.7 138671294 121158239.5 55467546.1 89127224 41146758.6 3804158.1 42799677.2 38925034.9 32701409.3 151972953.2 282354407.6 74707605.8 131669683.6 77790359.8 33640342.6 77573470.4 34320234.2 73013112.3 140102387.3 43753408.6 67835382.8 27914710.1 32614265.1 82123621.9 48575662.6 18832263.4 61386332.7 9505269.3 40237782.4 16160482.4 150673919.8 87063147.5 80213908.7 63498915.9 133215084.7 185936619.9 28217557.7 34776086 157440760 42292401.6 76623743.7 78848612.7 65536332.6 63724475.9 57198111.8 63314673.6 11882540.8 163315312 61701588.7 57448841 13608382.2 12927816 12304869.8 101703119.2 49270278.7 83955454.7 24736791.2 98995257.2 330048811.3 124523903 48744723.6 139976675 159274422.9 14686727 89395618 120476869.9 50348493 59280875.6 63868372.9 134841839.1 26838153.7 105387977.1 75662012.8 68095468.8 174291608.1 103505037.1 144034567.2 121092441.7 42128062.9 25063121.9 17434437.9 144435126 78946192.5 58242365.1 76564586 21713100.1 12773520.9 45007190 13689894.3 66824399.9 86827957 61039495.5 69275394.2 49775284.1 50073770.9 48486235 0 19891657.7 171629250.4 3841269.3 141699081.1 82033537.1 40660451.4 39844711.4 254153309.5 248328887.6 98555023.5 16375899.9 139298016.2 52687256.3 41365264.1 135035226.8 114742159.9 158566906.4 15835185.9 137484591.9 46930842.6 45709847.9 14292369.2 62759078 44309405.6 157346375.3 74839865.5 14062774.8 136570685.5 13923831.5 134791272.3 77456208.9 69014074.2 47404214.3 110334373.9 72816614.2 54097081.9 80819317 77490127.3 21529344.9 17354292.1 49677240.9 50308684.9 56097971.2 71613765.2 188.0104_31.9 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[-0] Unique NA 188.0104 31.9 2 188.0353_78.7 0 394422.5 2505678.6 2788817.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80106.5 0 0 0 0 0 0 3172132.8 3045840.9 3723879.1 0 618516.6 0 0 0 3084037.5 0 105188.5 0 0 0 0 0 0 0 0 0 0 0 0 2956059.4 2892864.8 514605.8 843776.3 3077863.4 2997841 0 0 0 2560207.4 0 0 0 0 0 0 0 0 0 0 0 0 513932.6 0 0 0 3040537.1 2942990.6 0 0 0 983963.1 0 0 0 0 0 0 0 0 5301121.9 0 0 0 0 0 0 0 0 2670111.3 2532424.7 708750.2 0 3100686.4 3592810.9 0 0 0 0 0 0 0 374967.7 0 1061775.8 0 0 0 4655426.9 1365003.9 0 896565.1 868748.9 391612.3 416343.1 3205521.3 0 0 0 0 3405018.5 0 371958.8 3192450.1 413810.3 437756.7 0 656680.6 0 0 0 0 0 377301.6 1872441.8 828515.7 350615.9 0 4266181.8 4328672.9 0 752598.1 3046872.5 3333692.4 0 0 0 0 0 3420704 0 0 0 1567089.5 278159.1 0 0 0 0 0 0 0 0 0 0 3237766.4 3153554 0 745377.9 0 0 543877 0 0 0 0 0 414533.9 3709788.5 0 0 0 0 0 1035878 0 246154 0 4280874 2660923.5 0 1158898 3389323.6 3793556.1 0 0 0 0 0 0 0 0 0 0 0 367605.8 0 0 342192.8 0 0 0 0 0 3917112.8 3633426.4 361996.4 1497911.7 420266.7 448347.8 0 0 0 0 1165256.5 0 738462.4 0 0 0 0 0 345743.2 430778.6 1863262.5 4067968.9 3979014.2 1193377.9 0 188.0353_78.7 C01717;C02172;C14800;C14802;C16715;C18621 4-Hydroxy-2-quinolinecarboxylic acid;Kynurenic acid;Kynurenate;N-Acetylisatin;1-Acetylisatin;1-Nitronaphthalene-56-oxide;1-Nitronaphthalene-78-oxide;2-Oxo-12-dihydroquinoline-4-carboxylate;3-Hydroxyquinaldic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA 188.0353 78.7 3;3;3;3;3;3 188.046_23.6 9033238.6 11386552.1 10514941.6 11597930 16681889.6 15319711.9 11579047 16348916.3 14683922.8 19462028.5 15442123 15783674.9 15317231.5 15667255.4 13911847.2 10341423.4 14644347.9 18506652.9 15828067.5 14813360.2 18120438.4 16565361.4 10204737.3 11718889.4 13185104 11550469.3 11106266 12985000.3 18032933.7 13069278.4 18054611.8 17460038.1 13510374.4 14338072.8 25927530.4 12256397.7 13011327.8 10508908.9 14620444.1 18592356.4 7445386.2 15379848.3 13002253.7 10912768.8 17705811.5 15848803.3 12063372.2 14834553.4 11090812.7 10371978 12626514.5 15313515.3 13111724 11367572.6 16040292.2 14538191.8 13447626.5 15431998 10687117.2 17227564.1 22537095.6 24354100.4 12336476.9 14898675.5 20633553.9 16265615.9 14123239.4 14118955.3 13223989.8 12667064.2 24272745.7 14417648.7 14174780.1 11326936.1 11114016.5 12736307.1 12051154.8 15901775.6 13092121.1 14051326.1 11066793 13054567.1 17611020.2 12695413.4 15585671.9 13686837.3 15846926.2 12315486.7 14984849.9 9874222.7 12643008 9543811.2 12509886.8 8456014.7 13193504.4 11429119.5 15551819.1 10967735.7 12706656 14212092.8 15256516.8 11413818.5 11205779.8 10596344 12428551 10608315.5 17230063.1 15964208.1 10911949.7 17846001.8 14251842.5 15928517.1 15640681.4 13276043.1 14587323.3 14039844.3 13169402.1 15601414.6 14796571.4 10559472.4 13041704.2 19953663.8 15227797.2 12598037.8 17921946.7 15574621.3 19280302.6 13957551.4 12055772.8 15807829 12387633.9 16070693.6 17549890.8 20329448.9 12524499.8 13422928.1 15269484.8 9084691.2 10680876.5 7588050.7 15516649.6 14802942.7 13284974.8 10654706.6 17101100.1 18319039.6 15153784.8 15946183.9 18356999.8 12468948.5 11265029 7133599.4 16523172.7 14041888.3 17018577.6 12386085.1 10136184.5 12429581.9 13075304.5 14537104.2 14660467.5 16641871.7 11118220.9 13017232.6 22439985.7 23698846.1 10535139 12998783.1 17188546.2 9544065.6 10875824.7 13364337.4 16122780.9 11941622.6 8073825.8 10867055.7 14592770.7 14222876.2 18689480.2 14922079.4 15930524 15184731.3 11776513.1 12354946.5 16581668.1 16520159.1 15784409.4 11780133.7 17068243.9 16945234.3 13503039.6 17015870.8 16847090.3 20084000.4 15764787.2 13089776.9 13643576.7 9786975.2 13852108.5 15409224.4 11424900.1 10739110.8 17227668 12800542.4 17505743.3 15658219.1 17733287.5 16707860.5 13477931.3 11817592.5 10862218.9 11988586.6 16787542.3 14693120 19265257.9 13155083.8 15186335.9 12516269.9 12714512.4 18928356.1 11529174.9 20347422.6 12276967.4 11373675.8 12712366.3 23944009.7 16120934.8 15910452.9 10255758.9 14319378.9 16358507.8 14161748.8 10938806 11574391.4 12151587.6 11719842.8 7111875.8 18784707.1 11763924.1 16842803 15735712 18047046.9 9078121.3 11673727.2 11417978.8 15073248.6 11623605 188.046_23.6 C10902;C16624 Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M-H2O-H;M-H2O-H Multiple NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 188.046 23.6 4;4 188.0565_121.1 0 171650.8 0 0 0 369835.3 177981.8 523119.6 329655.6 105205.5 0 291384.4 510639.5 235002.7 0 526060.2 429488.2 312925.1 359131.8 305307.3 234318.5 409290 311518.4 455213.8 529729.8 169208.8 0 402675 314648.9 303132.2 0 830923.4 261404.6 363536.5 198255.6 231970.5 227288.2 271885.6 679061 523653.6 0 320481.9 341580.3 506058.5 457584.6 322809.1 848232.3 0 0 195102.2 184875.5 279663 130729.4 120582.7 0 0 276050.2 377918.8 308634 410916.9 197766.7 170126.4 474668.1 289269.6 267282.7 556615.7 686108.6 364406.6 386050.2 324462 371406.6 110502.1 443068.7 183908 258551.3 134954.7 411065.5 645363.1 456558.7 297307 510497.2 559734.3 397593.2 741957.8 396098.9 245772.8 279106.4 545403.9 723341 304045.6 526569.5 335130.2 285979.5 153481.3 674596.5 301918.7 383948 222887.9 0 109279.1 253139.5 230383.1 255496.5 501289.1 447387.9 464710.3 316387.8 227637.1 210869.5 290017.2 490182 644837.3 236737.7 295899.8 375995.6 238779 177168.5 348150.8 0 379312.4 762282 330709.1 272062 262646.9 0 308482.1 294229 536861.1 105363 470272.8 269748.3 288307.1 266950.5 409336.6 339946.2 431970.7 0 189786.1 540156.3 329963.9 514092 169182.8 899265.3 798529.3 589626.4 419731.3 245913.3 159514.5 0 0 0 239872.2 783007.9 0 0 0 0 361582.4 304048.4 299424.9 0 288062.3 0 325526.7 0 447515.7 0 0 0 644381.9 0 152078.4 145527.3 295202.3 0 0 310433 231966.8 208508.5 331382.1 0 0 604370.1 0 348760.1 503514.4 335210.4 746218.5 217330.6 249947.5 0 0 256812.9 454446.2 309525 0 0 0 0 246566.6 269401 130377.2 0 1031932.1 0 248452.4 177673.1 796816.5 363422.3 0 470028.1 359715.9 284154.9 490520.7 0 528064.4 330321.5 304383.9 348959.3 230162.2 251305.3 0 272592.9 0 477244.1 287759.2 318876 479727 244055.4 378649.3 213429.4 185998.7 278754.4 357716.5 296777.6 385064.3 613636.4 244230.9 0 0 456504.5 357746.7 483827.4 0 0 192910.3 427881.6 188.0565_121.1 C00624;C03871;C12109 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid M-H;M-H;M-H Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 188.0565 121.1 3;3;3 188.0565_20.1 4041296.1 427435.9 0 5402041.3 0 287312.9 4466368.5 5194748.8 197048.7 178780.5 0 149999 4687213.6 614150.8 8242948.7 886599.1 4550560.8 976201.3 751358.6 4810507.4 416668.7 215100.7 244203.8 3648153.3 4003814.5 3956547.5 0 299762.5 289228.3 198280.5 15135424.9 5268423.6 233745.2 3994013.1 207714.9 3863692.9 8154860.4 240758.5 739916.4 5193220.2 4472816.6 187884.3 252049.4 254883.4 6074801.5 9546981.3 230688.8 6589821.9 6385120.8 242776.2 4539523.2 1502031.8 888831.9 1358274.3 9505842 9832883.2 576407.1 482196.7 462918.2 7522542.5 9213849.5 1395233.4 789798.1 421775.8 637095.5 654666.7 955547.5 755709.1 1546329.9 795119.3 10331034.6 520859.4 6035727.1 559846.3 945628.6 5265702.5 4353312.3 560011.1 518345.6 630019.6 1182823.2 782367.9 952018.1 418700.2 6675698.3 615697.1 429043.6 4635079.5 7923005.2 4104965.5 521855.1 476387.2 4950686.1 3261408.2 522182.1 4836116.6 6273873.5 702923.5 9429014.6 6202748.3 1301154.4 5008394.5 946169.6 4337619.5 1573216.5 1011748.4 7420154.1 600347.7 5194272.5 1644907.4 1498506.7 592615.1 682746.7 1218544.9 5880470.4 515338 4801397.4 463513.5 8417304.3 463399.8 669283.8 644113 476779.4 747789.2 0 477803.6 6270632.4 5781127.1 1156500.8 969183.1 5397886.7 632413.8 6852505.8 8668102.2 10077425.1 636570.3 11588586.3 377043.4 503275.2 639605.9 569904.3 521859.9 1021603.9 4414466.8 678499.8 1213535.7 6458041.4 1294000.7 9467642.1 4352514.4 0 0 3660575.5 5829066.6 5532861.1 0 4883765.7 0 0 0 0 0 0 0 14893580.2 0 4075086.9 5962669.3 8209178.4 0 5005800.4 3747646.1 3761088.3 0 0 3787156.1 3043709.4 4888361.3 0 0 6003859.9 5284209.2 2491118.5 5395545.7 0 0 3963728 2545979 4412320.9 0 4220714.8 6432099.6 0 0 0 6484460.5 0 5242034.7 6631930.9 6332692.6 425306.7 412161.1 0 263602.5 9608181.2 5944877.6 329442.6 495010.9 526761.6 8190111.8 5240501.3 4834586.1 6074713 523641.3 0 5223044.8 423862.4 351367.1 369134.5 7609358.9 276436 10510923.2 754879.3 6177642.9 976812.6 830083.2 421285.8 456906.6 291549.6 509927.3 5361428.6 326019.5 236664.9 239985.8 216103.6 4287064.7 3711805.6 6966642.7 2057796.4 9298501.9 5760638.5 302029.5 3299591.2 0 6193356 520090.9 355169.3 188.0565_20.1 C00624;C03871;C12109 N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid M-H;M-H;M-H Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 188.0565 20.1 3;3;3 188.0718_45.2 7984667.8 8471507.2 8654392.8 9004964.7 30334109.1 4261146.8 13436808.7 922259.4 25525952.6 6564235 0 43865183.8 16411714.3 5844091.6 49578892.5 38021024.1 0 47690026.2 11066334 8072468 0 31220229.9 10933670 58618605.5 70849744.6 10915031.2 10890650.2 7485895.6 35969929.2 0 0 2990900.5 225249139.6 0 23557322.8 197928815.4 61861420 66964934 21977140.3 25264700.1 16354046.7 44586128.1 55262045.1 7303020.4 8309276.6 6583287.2 51110568.6 19084064.8 11202135.6 11062172.9 14564199.1 0 0 0 0 0 0 0 49691960.8 58220203.8 35193479.9 30594889.8 0 0 36487764.9 41806601.9 3713007.3 18696404.5 53632677.9 71691185.7 21379554.2 567200.9 46274552 174292935.2 0 0 0 56337099.6 23036643.2 0 19619141.3 546325.7 31397206.3 25193918.6 0 5109981.3 0 15396275 56325186.9 53948928.8 45891172.6 13392282.2 32565868.5 163124916.4 35491203 22837812.6 225011150.2 0 0 0 12936092.5 10986791.8 10249437.1 839751.5 0 0 11616503.3 12315849.7 68206169.6 0 37452667.4 31137895.5 45246122.2 22456793.9 9002119.5 3308896.1 7270864.3 74934111.5 14187699.7 66765737.9 30314116.2 96147290.2 0 11058726.9 0 11870957.8 45204566.6 0 1143486.6 0 10205302.6 59055233.9 83013987.6 47432425.4 10253634.3 47498902.4 5116913.7 0 73704664 64565550.9 43273564.2 6549314.5 27222731.7 65425487.4 53023899.4 19284634.6 17541918.5 19015607 12637171.9 0 0 0 0 223707473.1 53759032.6 0 67617096.7 22597802.1 15089440.6 0 63419892.3 19322812.6 0 0 368568047.5 47145167.5 38138509.4 4365510.2 0 72113619.5 0 134651179 67198872.7 0 0 13999919.8 0 0 56372423.4 0 0 7541070.2 1873002.9 15720773.7 0 37584096.9 85740044.6 134319202.7 50966740.6 0 12457728.5 30993845.5 0 0 74925962.6 0 1490033 2842264.8 0 3366332.7 2970639.5 2856050.9 0 8448349.8 1701454.5 0 2729599.9 5708453.2 11940887.7 525290584.5 19104921.1 21931610.7 4380110.8 14214834.1 11221570.3 11557758.7 15462606.5 1343485.3 9475793.2 1758806.2 2121687.2 3096381.3 2942514.9 3123210.6 7521272.3 5355778.6 6864426.7 9927181.7 2434734.8 9540158.6 1356399.3 8578803.9 10180456.6 2051570.8 4143823.6 10429451.6 3592098.3 5454952.3 575804162 5041266.2 4087891.7 16932489.6 1533099 3137100.8 2742288.9 3414709 3041671.5 188.0718_45.2 C07437;C09348;C12345;C20635 Phensuximide;67-Dimethoxyisoquinoline;Backebergine;13-Dimethyl-68-isoquinolinediol;Methyl (indol-3-yl)acetate M-H;M-H;M-H;M-H Multiple InChIKey=WLWFNJKHKGIJNW-UHFFFAOYSA-N;NA;NA;NA 188.0718 45.2 3;3;3;3 188.0928_82.7 0 0 0 0 440282.9 4471046.3 8770.3 3498689.5 1557226.4 2364994.7 0 283033 0 0 0 0 111223.6 15662136.2 3055348.8 306733.3 773023.1 2551707.5 51046.1 92469.2 18878469.5 0 0 2474423.4 2455856.2 302306.1 3346232.4 0 4410043 1457229 215743 1405611.1 19067350.2 1935934 68868.3 303893.1 13562465.1 1623630.1 2510311.4 0 6187551 7602042.7 0 0 8436212.5 0 0 0 0 0 641814.5 0 0 45411.9 0 0 0 6397254.6 0 0 0 249844.2 0 0 8774089.5 0 0 5057680.7 8446764.1 23307346.4 3973618.9 0 0 0 11367984.2 0 0 3129029.1 0 0 0 0 27818.1 4658586 9976390.6 0 12155760.3 0 0 0 6460966.1 5603890.2 27320894.6 0 0 0 16696802.6 0 5563152.8 310977.8 80001.7 352831.3 5805584.3 1694471.8 17007259 866639.7 1215163.5 207653.4 1855305.8 300797.4 5520487.8 1665582.1 6968667.8 197533.8 1483583.7 695048.6 266578.5 23082097.9 489771 308182.3 0 463106 7960940.4 484755.2 3520045.9 620577.1 85215.9 3280007.6 1589440.7 0 345374.3 1041899.5 0 404212.5 227548.1 194096.1 368458.7 2024220.9 342161.1 15742902.2 595629.1 352341.8 232477 42026.1 0 0 0 48827.2 1114002.2 27885669.3 8628908.8 0 6553129 92512.2 91375.1 346454.1 5866766.1 141083.3 68553.3 143088.4 26292910.9 765634.3 202475.7 2940094.4 0 146346.8 3594784.2 12500745.3 6221178 1876994.3 118099.3 0 110516.3 98682.8 669161.6 361042.3 981581.7 330921.8 241877.5 0 291037.2 174948.2 816543.8 120072.8 6094308.9 222023.7 0 7239823.7 293860.5 425798.5 513211.1 160626.8 0 0 0 0 453078.7 295767.8 8198664 566150.9 0 850581.3 780840.6 9778427.2 888942.7 487711.8 588479.6 33970232.5 931842.4 712427.9 0 12802182.2 940691.3 3028229.6 457038.9 8311313.8 590731 5096867.5 300502.7 0 382334.2 6870261 527238.1 686909.2 383491.1 462750.5 1549577.3 1024109.1 571684.8 452029.3 251949.8 567573.9 629701.2 6609871.6 1342656.9 363755.9 0 645429 543086.7 6395046.6 0 0 610016.2 188.0928_82.7 C02256;C06326;C10124;C10132;C11843 Castanospermine;(2S)-2-1-(R)-Carboxyethylaminopentanoate;Alexine;Australine;2 -(Butylamido)-4-hydroxybutanoic acid M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 188.0928 82.7 3;3;3;3;3 188.0929_175.6 0 0 0 299847.8 286265.3 762471.7 808092 185144.3 739047.3 1330225.8 649760.7 655642.8 442870.7 0 0 199495.8 499658.2 403750.2 701935.8 401418.2 981858.7 1228728.5 704067.3 523633.4 581055 189632.2 71347.7 492252.4 806260.6 301700.3 303712.4 78147.1 816248.5 868563.6 239521.1 739183.2 757451.7 556550 447532.1 749013.4 442944.1 814136.5 846823.6 625789.8 1394707.3 888559.9 101264.9 0 260355.8 58480.5 19409.2 0 208998.7 113810.8 1004360.5 366674.6 708211.6 956668.1 109672.3 451143.3 363891.9 975879.6 484739.3 776767 330847.1 1166400.4 437376.5 704977.1 126652 1099117 406961.1 1535191 187703.2 674745 229147.5 0 313131.9 407691.6 615190.1 387838.8 200448.7 528290.1 726128.5 294233 825027.9 351844.5 836723.4 520731.8 825358.7 558070.4 0 129565.8 0 784533.3 360344.8 467931.9 1046925 193743.4 196058.5 119282.9 0 0 166410.7 657197 1029864.5 581855.3 411521.9 501222.3 470160 865737.5 781640 271712.7 879670.5 180528.5 748036 823316.2 906241 144069.6 885829.4 599566.2 395764.6 472954.5 406246.3 169418.8 0 716422.7 614652.1 243729.4 300793.1 473958.2 151673.9 1834306.8 879063.7 656141.8 182439.7 1201427.5 155310.2 381110.1 589073.5 385741.8 864641.2 1088459.8 388872.8 193748.4 896503.8 433108.4 179405 165672.7 0 0 0 267575.1 460210.5 0 609442.2 134827.9 633536.1 150203.7 380888.4 856329.4 686355.6 564635.3 196582 132674.8 979554.6 1012767.2 660594.1 234584.4 298131.5 419735.8 0 677910.7 377859.2 139595.9 114793.5 379419.2 128936.7 552021 1287110 526529.1 1122686.5 846609.5 191084.6 0 620670.5 177916.3 1348436.1 799714.9 765016.6 188375.3 0 0 809540.8 712634.7 1371285.7 584196.8 282325.7 314578.7 0 0 299058.5 150938.9 639093 196257 0 730408 587661.6 0 894383 499489.8 185141.8 0 1153157.8 163928.5 845332.8 365099.9 1996516.1 812776.7 278477.3 507391.2 728538.9 586552.3 177779.3 275851.9 331687.3 890586.9 570962.2 417152.5 446190.6 260371.4 708691.1 584715.1 493109.8 212886 270637.2 535205.9 999926 589186.7 798533.1 181108.2 0 235485.6 555618.6 0 0 0 615775.9 188.0929_175.6 C02256;C06326;C10124;C10132;C11843 Castanospermine;(2S)-2-1-(R)-Carboxyethylaminopentanoate;Alexine;Australine;2 -(Butylamido)-4-hydroxybutanoic acid M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 188.0929 175.6 3;3;3;3;3 188.1373_55.7 1102945.8 1565457 1250144.5 1432988.2 965526 2724527.8 1635772.4 1189657.2 1994940.7 4598190.3 1971104.4 1329485.8 961472.1 783077.8 1243189.8 1123289.3 813299.9 1400936.9 2532100.4 1506926.3 2575789.6 2443005.6 1527475.2 1293700.4 1716508.4 1821763.7 1465433.9 2115653.3 2211764.2 2316935 941090.9 1358489 1480016.7 2099341.9 1540081.3 1238626.3 1794187.3 1455480.1 1277540.5 1520999.3 644598.4 1699692.2 2953564.6 1638906.6 3090256.5 2132983.9 1110595.1 1251305.1 1332607.3 1292157.7 1697527.5 1853357.7 1601070.8 1600977.1 3412569.6 848898.7 1392793.8 1797578.8 1069107.5 1320339.2 1555827.5 2120030.6 750112.1 2179149.8 1546647.1 2647958.2 836315.4 1006696.9 1217995.2 2747365.7 1623885.6 2456737 2909645.1 3004373 1514079.1 1516762.4 872757.2 2660201.4 1402862.5 1802540.4 1580881.1 1449740.9 1916379.5 830871.4 1374693.9 696637.8 1565125.7 976011.2 2117668.7 2305821 833550.6 1276034.1 738914.7 2093431.3 1051200.6 1338549 2974946.8 1499829.9 1454927.4 1773809.6 1527044.7 1340795.3 1455391.8 1235049.4 1855868.4 1257092 2037071.6 1280751.5 2473411 1911900.8 1299765.7 1802272.1 2022293.5 1322144.2 2602664.3 1547938.4 3094138.5 1263891.7 1757532.2 1935125.7 674021.8 2456424.4 1326261.2 1427832.7 1422330.4 2172832.3 2698312.6 893008.7 1099282.5 1061621.5 1066274 3401994.7 1753754.7 2616136.2 1294163.9 1897348.9 1104157.7 0 1438937.9 1515269.2 1434751.2 2922386.4 953150.8 300073 2417055.7 1732827.6 1758282.8 1778176.8 2041283.4 1648595.4 1485009.3 1157535.5 1152340.6 0 1884848.2 722406.3 1063529.6 1063072.1 935719.4 1647837 1768776.7 1411961.9 1156371.2 1688378.8 1813999 4247885.1 1730761.2 1342271.3 2659358 1042483.9 1098714.8 2002000 1020563.7 1491633.2 1222489.9 1115362.4 1570729.7 1118044 3384395.2 1666682.9 3696595.3 1612966.7 1154363.8 1624736.3 1543427.6 1687097.4 2039153.4 1932895 1507565.7 1223215.8 0 1230386.3 2061287 1859674.9 2520148.9 1309246.8 1808118.5 2098274.2 1658919.1 1810638.5 1469914.4 1415784.3 2217278.9 2668161 1575193.7 1816632.1 2411862 1182556.8 1290473.5 0 1691785.9 2033806.3 2034541 1170211.1 0 702440.8 3748845 2153206.2 1299891.3 1999757.2 2141446.8 2631275.8 1493122.4 1380839.5 2481424.8 2825584.3 1635667.6 756205.9 1386883 1482374.2 2569843.9 1672977.1 1510860.7 1673739.7 29336.5 1050491.3 479253.9 2236573.9 1242601.7 1426400.3 654775.3 1935511.5 1318237.4 1399868.9 1171124.1 1844627.2 1199051.6 188.1373_55.7 C02774;C18067 10-Hydroxydecanoic acid;10-Hydroxydecanoate;6-Hydroxy-37-dimethyloctanoate M_[-0];M_[-0] Multiple NA;NA 188.1373 55.7 2;2 188.9153_28.3 1924325.7 2410864.9 1612588.9 1459261.4 2697085.3 1387638.3 0 2296060.2 5030144 1936732 0 0 5352398.4 1122057.3 858323.7 139751.6 3476933.1 4426018.2 2579669.6 1725132.1 4683775.1 1139438.8 3265878.4 1906737.9 1745744.2 2213136.6 1464228 3110774.1 2945812.5 0 1685315.4 641272.9 2568506.2 2402257.4 0 0 2187626.9 0 994532.8 2577065.3 1360461.3 3201747.1 1760880.9 4187572.2 1884357.7 1931461.4 35139.7 3222792.6 1830926.2 2229199.5 3337455.2 3117461.2 2231279.3 2243631.8 1843570.7 1964505.9 732203.1 3853962.2 3738874.3 574141.3 1003696.6 1111426.3 638226.5 4192467.4 3404808.1 1344622.7 799349.7 944386.9 1304401.2 794269.9 1410641.5 4049380.8 2111729.3 0 2017131.3 2490007.5 0 1719030.1 4936423.6 1695725.2 550637.4 754574.6 423017.9 1402234.2 4400370.5 711922.6 0 667058.2 1627927.4 1524664.3 0 0 1050106.9 4884719.6 1413833.3 3388189.5 3990333.1 2290443.6 2835639.3 3327280.6 2602252 2622948.3 3338491.6 156519.5 3526289.8 2519072.5 3094264.7 2402639.7 1981871.4 1247027.5 954311.1 0 1752717.1 4410987.3 3566668.4 388773.6 5599470.8 644122.4 105229.7 785373.6 3256317.2 1059752.1 597618.5 2329329.9 0 2160847.9 2190763.5 1971087.4 3654258.3 1422600.3 3507738.4 1357579.9 360794 4278977.7 2280097.4 0 4054313 0 0 0 376258.5 0 2129152.2 1101001.9 1477949.2 279360 2834920.3 2304068.1 2551524.5 2586416.7 2103568.3 1930274.6 2618331.7 480058.1 2558944.7 1032262.1 1164740.5 2487211.9 3440628.1 837473.1 0 3237647.4 0 211629 0 0 94919.5 442932.1 2312326.5 1663496.9 0 0 2063862.5 1740749.7 1309550.6 1357050.7 1758102.1 5456336.8 323053 3677944.2 4068937.8 2919816.8 1186387 1198070.6 1160837 3843678.2 3044159.4 1123543.6 26716.9 1836384.5 4199237.8 1899567.4 5826634.4 2255958.9 2891101.3 1752235.1 2998994.2 3637831.5 2504095.4 3708570.7 2035931.9 2516008.4 2238879.7 484463 2631573.2 1702583.2 400000.6 662904.7 1183756.8 1963568.1 0 497795.8 1043445.7 414950 611778.6 1158034.5 2233166 0 518647.3 0 2757770.8 1710915.3 3151508.9 2436688.5 1035216.1 1231926.7 965823.8 867774.1 4386220.2 4683575.3 0 1785909.4 0 0 0 2469068.9 3709840.7 4248103.5 3512332.3 549952.7 3205832.9 3101730.5 3591259.7 2982954.9 3166503.2 4699414.5 614837.3 188.9153_28.3 C12834 25-Dichloro-carboxymethylenebut-2-en-4-olide M-H2O-H Unique NA 188.9153 28.3 4 188.9718_27.2 751493.6 4629576.8 5876470.2 1896968.8 3136299.5 1812439.1 1407749.5 1107009.2 1357389.4 0 0 1225543.3 2022243.4 0 1624269.9 570153 1616259 2012663 0 1378534.3 2661073.7 1936961.5 0 0 1933465.3 2256409.9 3585414.3 1056875.3 1682856.1 0 211756.1 0 1282689.1 0 785192.1 2798129.5 0 2882119.2 1392346.9 0 2276427.4 0 1394718 0 549783.9 1920381.5 2780320.4 2311343.3 2954592.7 4693487.4 5333200.4 3939827.8 4403114.5 4286415.6 2623220.1 0 3111530.5 2964904.2 3380941.9 2117485 1455160.6 0 1528521.2 295430 1330601.9 1699548.5 1457024.7 2906501.5 2520109.1 0 978362.9 0 291088.5 0 3360777.7 5029964 2634029.9 3845974.3 378123.7 0 2184941.1 1462441.5 1585158.9 0 1112326.2 1515384.7 1397074 0 551390.2 69265.9 0 1179668.8 941073.9 0 2553182.2 378645.4 1978264.2 3456039.4 3130899.5 3447297.2 3648449.9 3325947.9 2499717.2 2425077.4 2005272.4 803566.5 2389116.1 1972950 3542023.2 0 343026.2 1263637.9 168885.7 0 3018702.3 1195109.1 970292.6 2234141.4 4087183.5 0 0 1280583.7 0 2992859.1 6107517.4 314924.8 2394922.4 3024944 2509084 2036041.8 1156187.2 3682138.1 1258274.6 0 223136.8 2945027.7 0 2283116.3 2797481.1 1680936.8 874837.5 0 309253.4 234224.3 0 157189 492270.5 901114.8 3515493.1 3608222.3 2043757.5 3922112 0 4009721.7 1095536.1 0 1189024.1 1954474.1 1200989.4 3589766.2 0 263492.4 0 581421.5 0 0 0 2860787.2 2069726.1 2145340.9 880746.6 0 4962580.4 3258293.3 4700053.5 1436257.9 2311457.3 297942.1 972748.4 1267601.5 273481.6 0 871543.9 258149.9 0 673688.7 0 0 0 247312.7 1252473.7 597698.6 2165162.4 1341165.5 431549.1 0 3303104 3261633 3020637 4554839.1 1841291.2 3361424.7 411521.6 0 0 946854.8 409065.8 409437 1775553.7 1048554.9 0 0 4386420.4 0 1092115.7 393732 850656.4 0 966127.8 0 0 0 2230304.2 1779141.6 0 0 1862642.1 0 0 1698663.5 4062001.3 0 0 0 2686807.2 1266779.8 0 419074.7 0 618077.3 0 0 789566.1 2716411 4510066.2 3943907.3 0 188.9718_27.2 - - - - - 188.9718 27.2 4 188.9864_31 75602141.6 97297808.1 98634132.8 97191448.4 2270861.8 40465874.6 201552402.2 28537296.6 105061277.1 0 185325349.1 47178517.8 5031663.8 42535978.9 128786213.9 25356680.3 0 15899433.8 0 28556858.5 49438406.7 98825471.2 199929441.6 76117281.2 58913212 100848504 100373077.1 0 94285107.2 170016979 0 34700282.5 116969785.5 42292177 66994221.4 111615914.4 85319411.2 52983550 75254548.6 37984639.7 75605680.6 62110809.7 114627431.7 35186791.9 0 101775801.7 44311133.8 80894025.2 77848317.7 76631836.5 158657038.9 82639002.6 58357944.6 53449993.9 38627257.6 82506014.1 0 0 26788499.8 165455819.2 25804410.2 26302383.4 72881246.4 43308886.8 30967502.9 18236535.7 310111817.4 9487616.3 24127156 0 19639609.9 53115408.9 53207957.5 212866933.2 58699514.8 64453767.5 51390533 51196090.5 48181750 66783042.2 33266852 64999847.5 43902001.1 14368797.4 77823411.9 315123699.1 74103451.9 37365643.1 189952143.5 0 73109415.1 41748886.4 55725294.7 216444082.1 18149368.7 48653791.9 84710886 67899411.2 68287337.1 109420609.1 143003046.9 88284305.2 97075212.7 70278074.6 0 0 8989562.4 50364490 234851216.2 0 15942050.5 162001219.2 21694083.1 16253580.2 67798327.8 32894696.1 103309429.1 48214747.8 57571246 88273414.8 13112693.2 46732694.3 3560012.1 103945914.2 124240476.3 3174927.1 13147248.2 227183.7 61919445.6 0 124131800.9 80481177.7 131266350.2 214172339.1 115758606.7 71806102.8 13775542.4 96491283.9 80718726.9 274094724.1 18642805.3 49489509.7 12994709.8 91281411.6 17898667.3 414696.9 109593786.6 125430373.7 132712931.8 74752843.2 59971864.9 62389213.7 37440865.3 31679017.9 36040033.6 25723109.1 37561625.8 42693467.6 37501407.4 58857669.3 62569178 50385702.9 45399016.3 50118555.4 42596803.2 131696874.6 29465181.8 44840858.2 52508910 40758586.4 47341611.5 373699779.7 56724912.1 61614802.3 66987537.8 34621146.7 47512849.2 64918557.3 61606958.6 82780425.6 50618479 87969574.8 50893495.1 32196718.4 68809219.9 53875349.1 66841866.9 467206655.2 59188333.8 27629170.4 47064456.8 50473883.8 47579201.8 71125557.2 56915854.2 79660866.9 81419951.7 61451239 81825209.4 121959184 83908134.9 85855917.3 15499235.8 210751244.9 986795.6 19566977.2 30147758.6 40046715.6 4037088.4 0 270544070.4 253949700 69284578.8 18947699.7 61090695.1 18506342.8 12309886.8 0 103398963.1 3693369.8 0 35827951.4 74466689.8 76746530.1 171146837.5 18941004.8 75614494.7 80303702.2 42088963.3 133799159.9 0 162124255.1 139771526.2 47075267.5 134764555 27580947.8 83620185.7 28346485.2 3781293.1 38987383.6 161887447.8 37398847.1 0 89728830.7 90456724.5 133443573.6 87437666.5 188.9864_31 C06336;C06674 3-Sulfocatechol;23-Dihydroxybenzenesulfonate;4-Sulfocatechol M-H;M-H Multiple NA;NA 188.9864 31 3;3 189.0029_31 46263138.9 26504044.2 36488959 34819391.3 40536144.9 28443302.2 51765414.7 28907035.2 0 24694915.1 23527580.7 14157977.5 46958467.2 79212393.2 7348014.9 13550622.9 23543038.9 47738389.1 12190604.3 17583994.5 17123069.4 44085761 46472655.9 99428867.3 82779101.1 37592084.9 38589142.2 10516285.9 47251216.3 26193955.8 40380615.9 43614475 46590182.4 18328532.4 128949573.4 38241901.6 102277533.2 84018835.2 118937191 83452046 0 17718111.6 4487753.1 17864918.2 35211347.9 50528466.3 16808014.7 105340050 30474206.2 31278981.8 40588449.3 40101845.4 38984226.3 36452634.4 67231041.8 29793030 1872836 116771.7 38490621 68776861.3 48374549.8 61161159.9 27102378.1 83113091.3 53181232.8 0 0 0 35585162.2 77536743.7 51886708.3 114071665.3 48910543.6 20767218.8 40526623.9 40586593.7 108612435.4 49408640.4 9910639.2 32350739.1 8089370.1 30427386.5 51893984.6 57161732.9 6306823.7 0 5537153.3 50031234.7 83120713.4 69490278 97824780.8 7463125.5 65572947.6 24685567.9 53801280 12040978.5 5595642.2 44733525.4 42414981.7 49485618.3 37925743.4 35738933.5 36181242.9 110428574 28672231.9 31833734.7 76192256.8 66373539.6 30579262.1 48197372.9 20827910.3 1674295.8 22635648.4 19502262.7 16367092.4 78815870.2 155161330.7 38353512.8 72537124.5 41461544.5 17018073.8 41954642.5 16174089.2 39749889.1 79319973.5 23911636.1 25605535.6 13452182.8 14323411.6 43474827.4 24106732.5 9757385.9 33314285 5373565.2 20890678.9 8477145 84917433.9 49278651.1 45339628.6 33634299.2 73312786 102800894 14055447.9 17201368.8 85173113.1 22786376.3 42202635.3 42767618.9 35270393.8 34372094.3 30529579.8 34592127.2 4802088.2 91693655.9 33487389.4 30317510.5 5362754 4764823.8 4517875.7 54556308.6 25897267.1 43317606.9 11990172.1 54130837.3 174917513.2 67173142.6 26406641.4 77810007.1 89005012 6320056.9 48171046.7 66602723.9 25548122.7 31777479.4 35834834.3 75722314.6 13200200 58269291.1 41188005.2 34352079.7 99516325.3 56562162.3 79280680.8 65800726.4 20081094.3 12150712.9 8277761.7 84753264.3 41071024.6 30287809.8 38912569.2 10058388.7 5267581.8 21967489.6 5363832.5 35022883.2 46756882.6 33269326.1 37250868.1 27351418.5 26817483.2 26600253.6 831028.5 8308027 93051390.9 811802.3 82031982.1 44791434.9 20547788.6 20465601.8 131370380 134171685.6 57239843.9 7822449.7 78159959.2 28007823.5 22105706.7 76409494.4 61216449.6 88149343.1 7393192.7 79633121.6 24031983.1 24354008.5 6706332.4 34824976.9 24198200 87270769.3 43418532.8 6881141.9 76775545.4 7086155.9 77726994.5 42114735 38764554.2 26005572.3 62819423.1 40572635.6 28679185.9 43341347 44297351.2 9910733.2 8115114.4 26791564.3 27129130.5 30532008 40692173.3 189.0029_31 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[+1] Unique NA 189.0029 31 2 189.0114_25.6 11367133.6 5598097.9 7857676.9 7881889.3 11408654.6 13431229.7 13047753.2 14721281.4 9356030.9 10275344.6 6621555.4 9708119.9 14082458.4 23538323.5 8591027.5 7446176.9 9954409.2 14651211.4 7999437.7 7344521.2 9171695.5 13940130.9 12060249.6 20765615.7 20725157.9 8620122.8 7252583.8 7670154.4 14172667.6 6518374.6 11469012.5 15273623.9 10273143 6985048.5 44798045.1 7903904.3 24174606.4 19088295.3 25830186.3 21899685.2 3645935.2 8497498.8 5836185.1 6322802.3 10319098.6 12528002.6 7836957.2 26269060.3 8538098.1 6931259.4 7071935.4 7562126.3 9253672.8 8104484.5 19611638.3 11572861.2 4515894.5 5892052 9951007.1 16480203 20413895.8 16150175.9 10122344.2 23112856.5 20954860.4 10689436.3 2367458 5108546.1 10803316.9 19523859.8 13583008.2 32438255.5 12640483.7 6913720.8 8121625.1 9293974 28672365.6 13127430.3 6857702.8 9079811.4 8017846.7 10211489.1 19157274.3 11597180.8 8998055.3 2640111.4 10445175.2 12147148.9 23276940.7 16988560.2 20107964.8 8938432.1 15876779.6 6220683.8 14652267.8 6775206.2 5377819.5 7731549.1 7741094 6539094.6 7397258.3 7149135 6709912.9 25421261.1 7756997.8 8153399.2 23955090.7 17572410.4 6626320.5 11955149.6 9000106.5 8566195.5 10937910.7 7965832.9 5150777.1 18323612.4 39755727.8 9764560.7 19640306.9 12960953.8 8268787.9 12437725.7 8268307.2 7449153 21373295.9 8422961.2 19659356.7 7363389.5 6560252.6 11390258.3 8644292.8 8484930.9 11918956.3 10763818.8 8403097.7 9591862.9 20568383.6 17529361 10430132.1 7446362.3 18637692 27361010.6 8085425.5 7818264.2 22704585.8 9107102.8 9441629.4 9872059.7 7490236 7779886.3 8700874.7 7406953.9 7505930 22061220.5 11566039.8 9334984.1 5275808.9 5400527.5 5015132.2 14876940.6 7729405.4 15681668.1 5643625.8 12871203 43017964.2 29700359 6393597.7 20158466.7 21725249.2 4946390.9 10575150.2 17447749.1 8508836.9 7827879.8 8387187.1 16921036.2 4984424.3 17757002.4 13545934.1 10458488.7 27882295.5 17367379.8 20137004.8 17548136.1 7035336.3 7319481.4 8019853.5 23018380.9 12669959.6 8924815.7 10680395.7 7153275 7704007.6 9000529.5 6906219.4 9296128.7 11068962.2 12273352.8 7613701.7 5976008.5 7094354 6318913 4347338.1 6183725.2 24486974.7 4926585.1 23198263.4 12002375.6 7888658.7 5894551.1 30331246.6 34130314.3 16553496.2 6127801.6 22591113.4 8739618.4 8378397.5 22162703 17185500 23341642 6393044.1 24613653.2 6461312.5 5669872.2 5790280 12463559 8166793.3 19679565.9 12363344.1 5948332.4 23596608.8 5962810.6 21663567.1 13048226.3 10209159 7365256.4 15143711 13028246 7186858.4 12889590.6 13820713.7 6920615.7 6232222.4 7774032.4 7727041.4 8560694.3 12248854.2 189.0114_25.6 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[+1] Unique NA 189.0114 25.6 2 189.0169_39.5 1091476.4 6617756.6 3407222.1 2926439.4 532747.3 195160.5 1269815.3 1275460.6 351275.1 0 2135165.9 432444.9 671058.8 0 914279.8 498089.3 675486.8 294769.7 2472965.6 905214.3 548969 628824.8 402331 1441685 366075.1 3226642 2883070.9 3322213 418508.2 0 1023034.6 0 0 2177861.3 0 462577.6 1183460.6 1851300 954174.2 1031248.6 1056455.4 1020786.8 437244.5 326049.5 344921.8 696828 1003738.5 0 4038764 4443372.7 1965256.7 1119088.9 3732864.2 3630965.4 0 0 1086121.5 746634.3 1129646.5 0 1229133.8 339279.6 1711751.7 2601500.7 1122683.9 1448547 0 79035.3 2702361.4 1962747.9 3581792.3 414548.9 170832.9 0 3390234.9 3624891.7 137159.8 565463.4 0 0 1752326.8 1033360.6 882096.6 30648.8 1549832.1 936660.8 0 1456168.5 0 76762 973241.3 377931.5 517840.9 34951.1 1660597.5 1441611.4 1523163.7 2921273.7 4122176.3 3880948.8 7417010.2 2254367.9 2113560.1 692279.5 2766712 674104.4 731456.6 669297.5 1246324 0 668945.7 1862230.8 682191.4 686869.9 2874227.3 541334.2 723406.9 754936.2 1183133.5 603064.2 0 645585.7 1256133.9 2299603.1 1194661.3 0 953270.8 615333.2 616163.1 801894.7 568536 3267446.3 592565.1 0 1284624.9 1059546.7 844503.3 422121.9 6145243.6 792828.3 890130.5 0 603550.6 672383.9 0 514904.6 3609258.4 3633005.2 2327434.4 1341647.1 3991273.4 2186214.6 0 342242.7 984810.2 0 782455.9 541377.3 422224.8 571219.6 0 0 549839.1 1711598.2 1209955.2 0 151822.3 0 443185.7 984491.1 493660 307783.5 2425060.7 2970025.3 3070615.9 567226.4 1926559.4 1363743.1 0 0 233839.7 1064194.3 413270.6 908008.9 696990.7 916980.1 442519 0 365304.5 1352239.7 998481.6 526932.2 0 0 1576163.5 1238459.6 6403465.3 3909191.7 5418241 1601932.3 3432157.8 3171989.1 0 699140.9 0 361611 543746.3 540478.2 1502668.5 557984.4 1105330.3 332033.7 896970.5 1005389.6 116934 975880.7 0 572949.7 0 0 766540.1 1798579.7 2831795.5 2981125.9 0 0 2731099.7 389424.8 1714922.2 670673.2 2323883.4 1481287.9 493431.1 0 0 556202 861811.2 3589042.6 0 249339.9 0 41952.7 430716.1 4097369.2 3628972.1 4891353.9 639248.4 189.0169_39.5 - - - - - 189.0169 39.5 4 189.0405_162.3 1905623.9 1480422.6 1035783.6 757361.7 951139.8 1492800.8 1320900.3 1680956.1 1328761.1 973481.9 1041952.1 1489661.2 1238490.5 1548925.4 1205655.1 864764.7 1612041.1 1264509.4 960776.4 1006139.9 1421110.2 1602985.8 1574192.4 1577007.3 1828706.3 1907799.2 1894716.2 1410778.5 1817270.8 1748592.2 1669733.1 1678790.6 2083420.7 2007219.4 1173331.9 2446010.9 1654870.6 1600574.2 2532454.7 1918014.5 1380860.6 1902587.5 2295568.5 2207477.9 1482759.5 2618489.4 1408484.7 1667012 2064176.7 837935.2 1983023 2025936.3 1112876.4 1002626.5 1182932 1647940.9 1113077.9 1288833.1 1224051.1 1091008.1 1062898.4 2362485.4 1159822.8 1511922.6 1972713.2 1553744.6 1195377.2 1303235.4 1810746.3 1214675.3 1594336.8 1086674.5 1477470.6 1076732.3 1084997.3 2067935.8 1552330.4 1947956.2 2333775.7 1519779.1 1091710.3 2013761.1 2162412.9 2182196.5 2116772 1350749.5 1531709.1 1144272.6 2333871.1 1669993.9 1393363.4 1440803.8 2758999.5 1322068.9 2086853.1 1924027.7 1754191.4 1189711.6 1780472.5 2387540.3 1670060.1 1277464.7 1549198.3 1430850.7 2103376.4 1725816.5 1597279.7 977004.8 1035157 1659005.1 1268837.6 1629232.2 1616990.2 742723.1 1332315.2 1517045.6 1725141.7 2404293.3 2159171.4 2027964.5 1576271.2 1833690 1321080 1448367.5 1690128.8 1324755.3 1454795.7 1638103.3 1644077 1529861.4 1019542.6 1093031.8 1463451.1 1516975.5 2156375.1 2089684.6 1354129 2163698.3 1554551.5 3199743.8 2057133.9 1086457.7 2844841.5 1590537.5 997394 1452621.4 1617172.9 1638320.6 1382075.4 1904179.1 2038056.1 1744441.6 2035946 1477509.2 1529102.3 1305086.7 1798764.1 2408543.6 1612004.7 870928.4 2574235.3 1244521.4 1730651.8 963722.2 2298829.5 1772363.1 1357144.3 712229.4 1521820.2 1367464.8 2106593.3 1553056.3 2127942.7 1641520.7 950217 1693247 1677100 1606627.9 1666790.3 1473653.5 1887247.6 2095918.8 1555795.5 1354684.1 1894414.8 1930953.9 1522236.9 742299 1116354.4 1742229.3 1078367.8 2002414.1 1616133.2 1613519.3 775216.6 819061.5 2106533.3 2247966.1 2077563.7 1866655.6 1796241.8 506964.9 2092169.8 1507367.3 687211.3 1723665.2 1279932.5 879853.5 1420863.3 2103762.5 1470422.8 1260461.6 1348517.9 1728608.9 1959325.8 1939935.5 1719669.3 2170576.7 2163099.4 1481675.6 1753495.7 1737466.6 2455226.7 1723920.2 873131.1 1107372.6 1567595.9 1958364.5 1369431.7 1009191.2 1900467.1 684196.4 1954732.6 1423004.7 1225971.3 2420705.4 2071098.1 1966841.5 1363764.3 2015033.2 1795543.6 1513151.9 1847876.1 1566030.8 1705466.4 2195164.8 1720701.3 189.0405_162.3 C00944;C04049;C05601;C06201 3-Dehydroquinate;3-Dehydroquinic acid;5-Dehydroquinate;5-Dehydroquinic acid;4-Hydroxy-4-methyl-2-oxoadipate;4-Hydroxy-2-oxo-heptanedioate;4-Hydroxy-2-ketopimelate;4-Hydroxy-2-oxoheptanedioic acid;4-Hydroxy-2-oxoheptanedioate;24-Dihydroxyhept-2-enedioate;24-Dihydroxyhept-2-17-dioate;24-Dihydroxyhept-2-enedioic acid M-H;M-H;M-H;M-H Multiple InChIKey=WVMWZWGZRAXUBK-SYTVJDICSA-N;NA;NA;NA 189.0405 162.3 3;3;3;3 189.0518_135.5 651611.4 520510.7 402387.3 253458.9 597442.8 304769.9 470982.6 515362.8 405953.1 252184.5 268429.1 432978 707371 436398.6 567818.1 323633.5 541792.3 332979 578638 503389.4 550376.8 416849 502270.4 411001.8 529252.5 323750.5 549408.4 378243.9 399226.6 402626.9 572201.5 634202.6 534401.9 280697.4 430573.6 496489.6 400413.3 359401.3 510812.6 366883.7 472071.2 381659.5 345193.2 148628.3 565609.4 346018.7 609443 416954.9 345998.7 482991.8 262805.9 405364.3 605937.3 517359.4 441795.7 523683.6 750138 299935.9 398857.4 238103 561276.5 359838.8 475178 677537.9 328119.6 292944.1 296383.3 287811.1 297700.9 331285.4 324876.2 390201.5 385792.5 614751.5 510754.7 396532.1 352307.9 480092.1 497933.9 365427.7 413476.8 419562.9 360352.8 628441.5 301238.3 435560.1 415435.5 357235.2 533694.9 408320 521637 619861.1 255960.4 442947.9 431186.2 513851.1 298739.8 412646.5 664321.5 399709.5 393739 385255.3 336145.6 365070.2 407687.8 433879.6 439553.6 376959.6 372319.7 397968.8 413254.4 641952.1 206890.6 406891.4 540250 363519.4 605544.3 337856.3 459129.9 331685.7 492172.8 387281.8 574741.9 479355.1 499892.6 461510.3 470064.2 515708.8 395086.1 414750.2 361214.7 683471.9 477381.1 241753.2 358686.8 199795.7 442889.2 603250 492100.3 502788.9 554775.2 518523.7 300325.8 486273.6 341743 199316.3 456338.2 502501.9 504698.8 572794.6 508688.7 483386.5 237830.4 307038.1 291939.1 444031.2 496518.2 648271.6 303634.9 558442.1 283295.5 472218.6 437131.3 372534.4 370489.5 441277 352208.8 398352.2 558809 430294.2 484378 468532.5 485468.2 332634 582980.2 310018.1 435863.9 452901.7 377601.9 265552.8 476036 548878.5 309450.3 290575 515379.4 329271.2 657829 188426.3 523779.4 297357.7 613252.5 315683.5 468465.8 538168.4 569956.4 483985.8 536167.2 621071.6 649382 501295.9 389368.6 354603.3 420017.8 355113.1 592022.4 537808.2 449847.1 440353.7 423113.3 556035 291923.9 609923.7 315782.1 692702.8 384494.9 344870.2 245024 309905.8 668038.4 454188.5 495739.8 397516.4 525010.4 449456.7 501084.9 298108.6 408807.8 454048 464999.5 291117.1 305674.7 447392.4 454448.2 444045.5 390420.9 417687.2 417487.4 827902.3 295204.1 707146.3 366267 307507.1 616196.7 375654.2 397039.9 499160.9 439642.8 189.0518_135.5 C05829;C08266 N-Carbamyl-L-glutamate;Carglumic acid;L-alpha-Amino-gamma-oxalylaminobutyric acid M-H;M-H Multiple InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N;NA 189.0518 135.5 3;3 189.0558_50.2 969679 860944.8 1063078.1 1038891.2 238907.3 304073.9 614234 208823.8 524906.1 922331.1 596899.8 735790.1 309864.1 251766.1 174202.8 177547.5 503084.6 357256.2 531426.2 171845.5 531421.9 221907.1 572754.2 174107.4 330108.9 1061999.1 982033 387249.5 258902 595361 526638 278589.2 419324.4 407547.9 601054 312986.3 157427 311692.4 126414 449175.8 364807.3 787073 187811.8 147102.9 906870.2 353889.2 159991.7 315132.5 1043743.4 1016964.8 975815.7 579445.1 699494.7 622624.3 608480.9 302289.8 437024.4 424848.2 1112233.7 409881.4 220141.9 576190.8 278253.4 599723.9 242483.2 565936.5 382420 397051.7 1195390.9 400672.7 510386 225930.4 462044.7 346050.1 657098.1 709940.2 192064.5 542546.8 398290.3 356202.7 1833758.3 362378.5 565586.2 197680.3 380518.2 389409.2 375341.6 475253.7 438011.2 320905.5 467074 1692311.9 396699.3 310507.2 180742.9 381492.5 232688.4 589069.5 630485.3 588578 719315.9 882512.8 784511.3 515201.4 767542.9 613304.3 150222.1 83165.7 232014.8 417158.1 437599.1 1272258.2 488559.1 0 730442.8 673312.2 684930.7 258071.2 123647 414530.3 313893.8 339925.9 577183 886452.1 423019.4 221688.9 229165.6 480840.1 540265.2 359384 612081.1 525486.8 464185.2 1549078.4 560688.1 447472.1 149131.2 409415.8 377862.2 196235.1 129616.6 858474 316596.9 278774.3 180607.4 226203.1 1002424.8 1051661 792232 719977.4 961938.9 660086 139211.4 558105.7 440973 263078 232388.2 167334.7 161514.6 580529 367679.3 172050.8 286462 349532.4 1027691.9 586140.8 293255.9 355968.8 515051.6 249896.6 268342.5 103449.4 391696.2 802205.3 716434.6 127616.4 390161.1 527582 904799.5 605940.8 499759.1 274305.1 322555.3 137110.7 581170.9 217945.1 1068604.7 135015.3 674006.5 316487.3 128641.6 193460.3 1165381.3 715431.9 1038389 1225298.5 1139392 743821.3 664262.8 917201.8 1005808.7 919551.9 203972.8 734351.6 673065.4 202604.7 659135.9 387448.9 342190.3 119226.9 324236 318960.3 239466.9 284573.9 511876.7 362371.5 501401 132767.5 143285.6 747120.4 131992.5 642700.8 957910.8 958677.4 751127.4 438423.1 551282.9 446847.4 0 239310.8 160588 71919.2 243390.5 0 782850.5 377912.9 143800.3 423436.3 238852.2 446439.9 679934.6 352370.2 306153.5 980572.7 1009422.1 869746.7 1095181.7 189.0558_50.2 C11052;C14105;C15102;C17916 7-Ethoxycoumarin;12-Dihydroxy-7-hydroxymethylnaphthalene;1234-Tetrahydro-4-oxo-1-naphthoic acid;Coixinden A M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=XYQHDIQOTJVFDF-UHFFFAOYSA-N 189.0558 50.2 3;3;3;3 189.0769_141.8 1230668.9 1029093.5 971429.5 1224660.4 904743.3 565145 732309.8 612060.7 511006.6 599949.8 530684.5 718734 474073.5 683475.7 708545.9 628536.7 368675.2 623873.4 723439.7 662615 796613 777649.4 627122.4 590441.2 0 600935.2 573668.2 562928.6 512436.1 469896.3 472464.8 446545.7 0 797274.3 558450.6 0 0 0 892554.1 487440.6 467898 558549.8 743586.9 434051.8 315277.3 906743.4 516927.7 591907.3 173379.8 625632.5 472861.7 1078839.5 575393.8 850042.3 446103.5 295855 799009.8 600373.4 0 0 0 532528.7 1019882 378709.6 551949.2 421042.1 1014143.3 528698.6 0 293046.3 740668 1004753.8 522821.8 0 505244.6 539568.4 825277.6 0 850426.1 761903.5 646716.1 647783.5 336591.3 360186.1 570027.5 525765.3 648573.6 610710.8 0 0 0 363126.8 675189.4 0 0 770894.5 0 687093 670403.8 794905.9 545755.3 762848.5 932888.5 558116.8 536236.5 736594.6 308445.4 943037.1 0 949228 381571 612825.5 289221.1 461230.9 506241.3 173581.1 684541.7 0 763724.5 0 1136154.5 0 559297.9 429771.8 502145.2 485018.8 539744.5 627434.2 622325.5 791747.8 783298.1 0 0 804013.4 688575.5 236543.2 496775.2 442428.2 0 0 530664.4 503419.5 621199.5 0 745602.2 844430.1 620131.4 461224.4 871103.1 611818.8 809404.1 640912 604987.2 0 0 692281.9 0 569767.2 498275.2 433492.4 0 557080.9 491412.4 529777.5 0 271822.7 1056039.2 649345.5 822177.1 0 480385.7 0 0 523819.4 667397.4 334154.2 403044 504591.1 0 549566.5 375609.2 575479.7 627634.6 1119419.6 760737.4 551616.4 0 0 0 1148164.9 796305.1 470066.5 553436.9 442762.6 0 618556.4 1004993.4 873653.2 509473.8 529879.8 583986.1 834068.2 415716.5 604365 571439.4 1143849.7 528302.3 405285.7 0 0 0 234826.2 903423.8 0 0 666623.4 0 581802.6 429327.5 1021625.7 683814.2 529679.1 970603 677072.7 475331.6 569914.5 574133.3 439814.8 476785.7 332145.8 723909.7 726938.7 0 421030.2 288720.4 0 850065.7 866634 0 432439.3 543096 0 955208.6 760391.3 649781.4 616453.5 767590.4 189.0769_141.8 C04546 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate M-H Unique NA 189.0769 141.8 3 189.0921_59.1 335775.1 0 448184.3 388239.3 0 425441.2 683374.6 0 0 0 0 0 0 1576831.5 0 0 0 0 640174.6 0 0 0 0 0 700307.9 462489.1 409975.8 956570.2 0 0 0 0 0 0 3096421.2 0 0 0 0 0 0 0 0 0 0 830698 0 0 616137.1 571980.7 0 0 724390.9 1064837.7 0 0 0 0 0 805331.4 0 0 0 0 0 1069806.9 0 830548.8 0 0 0 0 685011.1 0 673299.7 737520.9 0 611676 0 0 589491.3 0 0 0 852968.2 0 0 0 533020.6 0 0 720586 0 0 0 0 896468.2 687009.3 768627.4 0 0 594705.7 607150.5 0 490857.7 629068.2 0 1233860.3 0 0 0 0 921274.1 0 0 0 0 0 0 472801.1 0 786730 0 563458 0 0 0 0 0 0 0 746798.9 683363 0 0 0 0 0 561085.2 0 0 0 0 0 0 0 761086.5 734347.7 0 0 0 0 0 0 0 0 7045711 0 0 0 0 0 0 0 0 7774347.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3403853.5 0 0 0 0 0 0 0 0 0 0 0 0 429326.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10001244 0 0 0 0 1601699.2 0 307894.1 0 0 0 0 0 0 0 0 0 0 1127401.7 0 0 0 0 0 0 0 0 0 0 9375987.9 0 0 0 0 0 0 0 0 189.0921_59.1 C06360;C09017;C12459;C16987;C17854 Propyl cinnamate;3-Phenylpropenoic acid propyl ester;Precocene I;Precocene 1;3-Dimethylallyl-4-hydroxybenzaldehyde;Ligustilide;Butylphthalide M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OLLPXZHNCXACMM-HJWRWDBZSA-N;NA;NA;NA;InChIKey=HJXMNVQARNZTEE-UHFFFAOYNA-N 189.0921 59.1 3;3;3;3;3 189.0955_65.9 433434.4 435069.3 373335.2 355182.1 387866 651969.4 1129950.8 499271.3 546149.5 2158477 428270.1 986429.1 625851.5 335356.6 540159.7 418403.3 336648.4 457482 909501.9 898001.2 864167.7 881131.3 1051420.2 810743.8 240333.1 422915.4 409705.6 931171.9 1014523.6 403094.8 410927.7 554494.8 870314.3 770902.7 636808.1 756489.1 851185.1 225569.9 563405.6 994628.3 414149 1136414.1 596209.9 720642.2 1963551.8 655593.1 427281.1 478966 381808.1 379318.5 485932.4 449400.2 405106.3 361564.9 463054 285550 803741.9 719161.5 708982.7 818657.7 392631.8 943764.6 265077 464903.2 437557.6 1033990.3 301416.1 756722.6 717789.9 1380531 738121.9 981264.8 1038134.2 998638.1 370159.3 359222.9 1195668.5 1083284.1 284085.8 973296.6 239074.9 962133.9 1804482.6 513849.2 736881.7 256105.3 514379.8 1307062 972951.1 1599365.6 389042.9 204427.4 324340.8 885938.6 597173.2 290745.8 670766.3 323082.7 323482.8 434741.3 421665.9 342070.1 340366.3 930045.8 1387006.5 1257337.2 862182.3 260511.4 1055267.1 1425449.3 533913.3 440238.6 726996.8 469877.4 766215.6 344104.6 1330545.6 722572 299231.6 778589.1 341406.6 915679.1 592598 331631.4 618780.5 222204.1 549346 467626.1 514723.2 1072685.1 538855.3 1654678 1367382.4 598937.4 551341 1626016.6 661509.5 420927.5 731130.7 983878.2 438135.3 431083.5 256149.3 752062.8 521759.1 199293.8 431444.8 438182.1 441280.5 479840.5 465117.7 341022.5 614815.2 423454.1 1482150.3 445891.3 443847.2 1177166.1 1057645.8 512799.8 603008.8 1102825.8 242836.6 651367.5 660527.4 2392198.1 1119521.5 364514.1 638118.6 460727.7 532934.5 1101630.8 596173.4 426835.5 373189.1 501987.3 274779.1 486373.4 1082967 672594 644909.4 1176150.6 371703.5 459109.4 507127.4 501630.6 464849.6 1263865.6 874485.7 491337.8 813568.9 489898.9 753774 527059.5 397191.2 598592.9 549224.6 427289 457444.7 480868.9 375776.9 380589.8 437326.9 383687.6 879522.2 487205.5 1469779.7 605584.2 306266.2 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1880839.2 1840116.5 7524645.7 0 1856179 2038934.9 1800494.3 1629847.3 24133505.2 1895180.7 2633475.9 2958290 2551437.7 1956905.9 2698462.3 2397507.4 3613762.6 1890375.3 5221811.8 1743049.8 2027535.8 2700141 2152043.9 2613975.5 29717246.2 2100495.4 1604583.9 1700473.1 1726592.6 1713496.3 3111488.8 2078202.6 4041901.9 3764776.6 3501081.9 4227356 5328641.4 4600547.6 5739400.7 0 12596859.3 0 0 0 0 0 0 14791334.7 13658604.9 977262.9 0 63682.4 0 921220.1 0 5005648.7 1322075 0 0 3702154.2 2515808.4 9762693.4 184540.7 483047.1 1046296.9 0 7815086.2 0 10091513.1 8475493.4 0 13242674.3 0 1781892.3 533714.6 0 0 7265718.2 0 0 4819822.4 5219670 7014248.7 2209813.9 189.9896_34.5 C01705;C02235;C05672;C11638;C12021;C15523 Glyphosate;Roundup (TN);4-Nitrocatechol;2-Amino-3-phosphonopropanoate;Phosphonoalanine;3-Amino-2-oxopropyl phosphate;1-Amino-3-(phosphohydroxy)propan-2-one;Alanylphosphate;D-Alanyl-phosphate;26-Dihydroxynicotinate M+Na-2H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;InChIKey=XJNPNXSISMKQEX-UHFFFAOYSA-N;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA;NA 189.9896 34.5 4;4;4;4;4;4 190.0063_33.8 993192.5 0 0 0 3620772.2 3040202.7 1491558.8 2238883.8 0 2987720.9 3933670.1 0 2698176 5947171.4 0 0 1814683.4 2638573.2 4377219.1 2826538.8 493766.6 2613696.3 1367688.7 4738076.9 5700706.4 0 0 0 3594722.7 431818.5 1421783.9 2872898.7 1382981.9 1495762.4 11241330.7 1040226.5 6220797.9 5703920.4 6429217.3 3671807.5 0 2470949 0 2132826.3 1499069.6 2894898.9 0 5931438.1 5498063 3981262.5 0 0 3612595.3 813042.8 5260660 0 0 0 3416329.3 2181202.6 5296367.7 5047204.1 0 1334325.9 3889941 0 0 0 5848725.4 3396053.6 2159668.5 7285817.5 2285725.4 1996268.1 4021305.5 0 2277216.6 4786344.4 0 7613649.2 0 1798098.7 4895204.4 2039314.8 0 0 0 3025989.3 1550251 1164392.5 4007032.2 0 1569409.9 0 359752.5 0 0 2398445 4204640.4 2413422.1 0 5380143.1 4619797.1 7201596.7 4158429.5 2880816.6 4443693.6 1739424.3 3793004.4 2508585.1 4978308.3 0 0 2182677.5 0 3981522.6 10489271.9 1432730.7 2833064.2 1448157.6 0 1282078.1 0 0 2544297.8 1020899.4 1111154.2 1092566.5 0 1888703.7 1305842 0 1414221.1 0 1800584.3 0 2992278.6 4868025.1 5963101.6 2259457.2 1875554.2 4655476.1 2578113.4 1300646.1 3769659.8 4302424.3 6351818.4 0 0 0 2890290.4 1525175 0 6113676 1940940.7 1257792.1 0 0 0 2937755.4 1336233 2674755 0 2319261.4 12373469.6 6245785.9 1059073.4 5515458.2 6168298.3 0 2061320.4 3902072.3 1973568.5 0 1696268.6 3556323.8 0 2667069.1 1987124.8 1377745.2 7028765.7 2682779.5 5141563.3 2759334.7 0 0 0 4874223.6 1898192.3 1290000.8 1762645.6 0 0 3235027.4 0 2824962.7 3013921.2 3518112.9 3518446.8 3639287.2 0 0 0 0 5754968.5 0 5105155.4 1731217.8 1258048.9 1216811.2 8789965.5 8915055.8 3497304.3 0 4862041 1233584.2 1334154.8 5411552.4 3692443.9 6267163.1 0 5226809.6 0 0 0 1265658.4 2180594.8 6182018.6 1830868.3 0 4600623.6 0 5319620.5 1803722.1 0 1104404.5 3458110.8 1731550.3 1084504.4 1668415.8 1910601 1472766.2 0 0 0 0 1826457.7 190.0063_33.8 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[+2] Unique NA 190.0063 33.8 2 190.0179_52.2 2215521.6 2133965.6 0 0 0 0 0 0 0 0 1181055.1 0 0 0 0 0 238209.5 0 0 492559.4 0 0 273464.7 1926341.8 0 0 0 446541.2 0 0 0 1460594 0 0 0 0 0 0 525012.8 0 0 0 0 0 0 0 0 0 0 0 5186194.6 1551316.1 711598.2 967554.8 0 0 0 0 0 945538.3 0 1980320.1 1070963.2 0 0 643896.8 65049.9 616840.3 788290.8 2030699.8 0 51333.7 34297.1 0 0 641959.9 0 0 3639710.3 157965.7 3677823.2 403942 0 569423.9 3231524.4 0 0 192198.7 0 0 1481513 2880520.5 1244608.5 0 883025.8 369705.8 0 1027830.6 708067 3827242.7 7174415.2 634548.6 625369.1 353541.7 335301.1 498784.2 0 0 0 1417570.5 997538 966771.1 401524.5 450942.9 0 0 0 862526.1 0 0 0 644165.7 0 541999 0 0 641696.4 0 734648.8 405100.9 0 0 0 887924.5 0 1095615 0 351440.9 0 532046.8 785117.4 0 466012.8 526609.1 370387.6 585800.5 1274453.9 1012020.2 8615731.4 4503894.1 0 0 607996.9 0 889724.9 578816.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 897390.6 0 0 0 0 268813.3 0 0 0 0 0 0 0 0 0 0 0 0 0 117228.6 270218.1 4769660.3 6944701 0 0 0 99095.8 0 0 154917.7 0 0 0 0 0 2946288.9 0 239160.9 0 0 687639.6 0 223638.9 0 346703.4 32147.5 1374732.4 0 0 0 2493729.5 0 351095 1272218.2 150679.2 0 1418307.1 0 0 0 0 0 0 0 0 0 0 0 4539617.9 877106.1 190.0179_52.2 C19073 Isoxapyrifop M-2H Unique NA 190.0179 52.2 4 190.0358_33.2 3093063.7 32487724.5 21340160.7 21568890.8 453614.4 0 821958.5 0 0 0 2111982 0 0 0 0 0 0 0 2828364.5 0 0 0 0 2917502.9 0 20739587.6 22098683.4 1883530.4 0 2555901.4 0 0 0 0 515554.9 0 0 0 3124160.1 0 0 0 0 2388369.8 3133212.1 1806907 0 0 16574413.1 17595944.6 37837524.5 46456652 24145235.8 20795062.2 0 0 1055248.8 0 0 928798.2 0 2832798.2 1085060.9 0 0 0 787684.5 0 2824490.6 0 1984727.3 0 1116610.5 1999399.1 21848380.6 21105397.9 0 2948047.2 0 1062104.6 2466394.3 1897045 0 843367.8 0 0 0 0 0 0 0 2197391 0 0 0 0 0 23512170.5 21193813.2 40308082.5 36876223 17871764.5 19745060.1 1212395.6 0 0 0 0 0 0 1898907 0 0 0 3445768 0 2135089.5 3896570.7 0 0 0 1826797.6 0 19159764.7 0 0 0 0 2144408.6 0 0 2211911.1 0 0 0 2158673 0 1129405.1 0 0 0 0 2834531.8 7750103.6 0 2284222.5 28714405.1 32672313.7 48532129.5 32001295.4 16299927.1 3467663.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450946.7 0 0 0 0 20696663.1 7745524.5 351078.7 0 0 0 0 1492214.1 0 0 0 0 0 3848538.2 0 0 0 0 0 0 0 591006.6 0 23859495.7 12012942 37691674.4 45910981.7 21054389.8 19737633.8 0 0 0 0 5100546.8 0 0 0 0 0 1410080 0 0 0 0 2007288.5 223092.4 810524.3 0 0 25532923.3 26096019.3 0 0 557455 0 0 0 0 0 0 0 190370.6 0 0 0 0 0 0 958162.1 0 14583467.3 14305236.3 27058292.1 0 190.0358_33.2 C07714;C08294;C14695 Isosorbide mononitrate;O-Oxalylhomoserine;O-Oxalyl-L-homoserine;Nitrilotriacetic acid;Triglycollamic acid;Nitrilotriacetate M-H;M-H;M-H Multiple InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N;NA;NA 190.0358 33.2 3;3;3 190.0389_29.1 2635160.6 1839690 2545826.5 2468255.6 2107943.4 2197899.2 2842492.3 3202362.7 3452888.6 2617049.8 2624972.1 2542057.1 2778677.2 2230833 3368925.5 2648860.9 2285953.3 2782205.2 2538510.6 2956840.2 2687034.7 2293179.9 3129728.4 2363208.8 2854268.3 1496372.6 2268749.3 2052240.3 2094055.3 3381009.3 2672324.8 3066713.1 2233671.5 2223437.4 1669451.4 2037503.9 2918896.3 2650612.6 2872813.8 2292739.2 2098732.4 2864350.2 3248319.4 1942840.6 2065687.2 2163123.8 2443196.9 2216817 2513859.9 1549446.5 5436683.9 4443003.4 1195429.7 1353690 2034200.8 2386127.6 2220251.3 2234837.5 2973729.8 2499389.9 2413109.7 3267032.7 2729757 2243972.8 2185726 2353030.7 3166424.5 2146558.2 2750682.2 2333073.8 2957547.2 2549424.5 2483902 2636159.6 0 0 2171413.8 1781658 2001784.9 2212795.7 2847014.9 2007553 2758336.5 2155138.7 2969654.7 2248071 1783664.7 2954494.4 2337886.6 2145656.2 3111049.7 2152146.2 2233177.7 3284925.1 2077541.3 2651499 2561171.7 4144161 3390703.5 3103011.9 0 4154606.5 1983310.4 3122092.9 1570075.1 2613735.5 2375421.1 2574036.6 1165720.5 2447384.6 2406687.7 2230734.9 2034681.5 3622652.6 2225558.8 2413392.2 2344010.7 2884484.7 2808680.8 1863825.7 1907327.9 1817401.5 2424314.3 0 2458428.2 2842699.7 2069040.5 1496435 2617818.8 2815182.4 1932236.2 2909529.9 2742204.3 2647959.6 2658497.5 2470264.5 2544521.1 1846262.4 0 2891931.2 3150777.1 2408845.5 3343080.8 2382645.7 3370658.2 2637062.6 2777773.8 0 0 0 3074576.8 0 2214645 1719726.9 2872923.6 1907435.7 1931687 2534503.2 2193557.8 1713784.9 1774230.3 2377066.4 2208945.3 2382969.8 2757439.8 2736657.7 2265133.2 2461396.8 2539644.4 1944286.8 2339346.3 2599681.5 2581690.6 0 0 2756614.1 2018003.9 2938244.5 3042090.9 2476831 2419677.2 3617087.7 2975413.5 2898115.5 3282312.3 2162628.4 4079379.8 2406792.3 2728616.5 1183050.6 1609897.9 2951516.1 1765944 3219623.2 2199469.8 2805496.5 3849673 0 3236336.3 4897274.7 0 0 1576822.3 2540955.1 2633118.9 2357756.6 2812973.9 3038043 2500524.5 1959496.7 2806567.2 2329350 2766242.9 2917053.6 2670938.6 2263024.2 2468681 3836603.3 2728575 2795631 3335906 2136916.5 1550823.9 0 2480206.6 3431592.9 2392187.1 2952839.7 1936413.2 2491354.1 2577499.1 2913852.9 0 1376505.1 1937565.8 1976578 2493275.8 2820522.2 2503628 2317630.6 2023011.2 2402344.2 1966964.4 0 0 2422791.9 2538152.4 190.0389_29.1 - - - - - 190.0389 29.1 4 190.0432_23.8 4539027.2 3794753.7 2482763.5 2711566.1 4697084.8 3288856.5 2696642.6 3929269.9 3326260.2 5610372.8 3084189.9 4278192.3 3265573.3 4477879.9 3398774.9 3285231.8 3682156.8 4750556.7 4208492.5 4371573.6 4906154.3 4325098.9 3394181.9 2529973.3 2907292.4 3169289.9 2422139.4 3503902.2 4876139.6 3790777.2 3456453.6 4512831.4 4742953.1 3689973.4 4922165.2 3595246.8 3784727.6 2889205.8 4046838.4 4688090.3 1924176.6 3567641.7 3357265.1 2631089.6 3904482.6 3882554.5 3471356.1 3323923.5 2498273.8 3028590.8 3526417.5 3928621.6 3643388.4 3590904.3 3670567.5 3497152.6 3255772.8 3717838 3508364.3 4136813.7 5739291.2 6386531.4 3629469.1 3715852.9 4969597.3 4448005.9 3582502.3 3864577.8 3682641.1 4314009.6 6088591.7 4396677.1 3532812 2937938.3 2958472.9 2982586.5 3216145.7 3961572.2 3086066.3 2932749.5 2983605.1 3335621.8 4411256.3 3269718.7 3250665.2 3749362.4 3780260 3158957.2 4425175.2 2413842.3 3266957.5 2684434.8 3093414.9 2576936.9 3170338.8 3299428.8 4282328.6 2949505.3 3007366.5 3832833.8 4655600.9 3467775.2 3146757.1 2728203 3509153.4 3333837.3 3927976.6 3642988.4 2776516.8 4247377.7 3674239.9 4343241.2 4147421.3 3540910 3847402.3 3610007.7 3389970.7 3637252.5 3545355 4008244.3 3085451.3 4969854.7 3878262.1 3492064.6 4547080.4 3959319.9 3550629.2 3399361.5 3477911.3 3938170.6 3236024.7 3483955.5 4193566.6 5213252.7 3336063.4 3134420.1 3416087.9 2014865.2 3901795.5 2414341.9 3929529.8 3603441.3 3012428 3083683.6 4075871 4758367 3872460.6 4151382.8 6121857.7 4748105.1 3160192.7 1969328.7 4070030.9 3612938.3 3282912.2 3057672.4 2950210.1 4017471.8 3031359 3724612.8 3652958.9 4046032.7 2734720.2 3340469.2 5094824 4517139.9 3115859.5 3414628.1 4222413.3 2416798.6 2968550.5 3813737.8 3830991.3 3558463.3 2209281.3 2414028.5 3073501.5 3466470.9 4734447 3699322.8 4353005.4 3593423.7 2819619 3173561.8 4279178.4 4050252.1 3965680.4 5783969.1 4998799.1 4270782.7 3272253 3834100.8 5181335.4 4753065.9 3945844.1 2988487.3 3703728.6 2558288.2 4059689.2 3838243.4 2762366.4 2747128.7 3698691.8 3425484.5 4244353.9 3992133.4 4674809.2 4327112.8 3411456.4 3185234.7 3980164.1 3094518 3959756.1 3951837.5 5069248.3 3045959.4 3661727.8 3748759.2 3338907.4 4428567 3290158.4 5243193.5 3230281.1 2983197.1 3726204.5 6152172.8 3743584.4 5632208 2921660.1 3472880.4 4322087.5 3172428.3 3453311.8 2726853.6 2235204.9 2590459.4 2801606.9 4051079.3 3342335.9 4077259.2 4035485.3 4225396.4 3784473.4 2910379.8 2475265.7 3884436.5 2980891 190.0432_23.8 - - - - - 190.0432 23.8 4 190.051_35.2 1582311.5 0 0 0 0 0 1860554.8 0 0 2071424.9 2926631.4 0 0 0 0 0 0 1789611.1 1964973.4 0 247215.3 0 2079685 0 1442809.8 0 0 1712671.1 0 0 3672845.8 0 1442387.3 0 938222.3 2570896.2 0 0 2085733.2 2489102.2 2388630.2 1930805 0 2411443 1831184.3 1322590.7 0 1407879.8 0 0 0 0 0 0 0 0 1658585 0 0 1843817.9 1866931.5 1504863.1 1705109.2 1550024.5 4441465.6 1661350.8 1014658.2 0 1393313.7 3404941.8 1925073.4 0 3586737.7 1833186.3 0 0 0 0 2255257 1776991 1808884.2 2147691.4 2315694.8 1059536.9 1896330.6 481393.3 2302474.4 1888018.3 2273540.3 1661120.7 1297936.3 1535995.1 1516811.9 2034364 1588337.9 2346674 0 0 0 0 0 0 0 1700455.3 2647846 0 1814917.3 1374813.1 1988341.4 1488188.6 1326119.5 0 2056274.3 1888564.5 2690895.7 1657223 2247342 2405452.7 1547267.9 0 1425596.1 2723213.4 1478846.6 0 1471574 0 1616594 1637263.5 1325730.5 1954572.7 1464892.5 2749783 2419540.5 1555510.9 1294902.8 1855242.8 1599976.7 952425 0 2212399.8 1626237.1 2143446.1 1191901.2 1517221.2 1738541.4 1790491.2 0 0 5204605.1 0 0 0 1789300 1585620.1 1181794.4 2003926.6 1313825.6 1466095.6 1959005.1 944904.6 1172299.1 3086527.7 1000093 1575077.4 3172065.4 2396320.9 1658310.1 2159905.6 0 2410650.3 2302046.5 2195146.6 1796075.2 0 0 1278628.6 1846656.6 2462269.8 1780428.4 1896322.6 0 1980952.5 2403412.2 1655576.6 1323321.3 832326 1957822.8 0 2906682.4 1070677.3 1316875.5 2460349.8 1637292.4 1429964.2 1449542 1767503.4 4574289.2 1795414.8 0 4374157.2 0 0 0 0 0 0 1592870.4 1829981.1 0 0 0 0 2523315.1 2145955.1 1393520.4 958183.2 2073105.1 2326566.3 2070949.5 1573667.4 0 2489331.1 0 0 0 1521883.8 1311931.2 0 1489184.4 2575251.8 1329761.4 1341696.2 0 1734504.8 773005.2 1437107.6 2691778.2 2195008.6 2698902.9 971061.2 1359447.5 2281995.3 0 0 0 0 1958635.7 190.051_35.2 C05635 5-Hydroxyindoleacetate M-H Unique InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N 190.051 35.2 1 190.0989_64.3 46613.6 0 0 0 0 0 129007.8 0 0 279325.4 0 0 0 0 0 0 0 0 0 0 234614.2 294649.7 127564.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117085.4 0 70414.3 261780.4 0 0 0 0 0 0 0 0 0 0 0 226196.7 0 0 82625.7 0 0 0 0 88107.7 83047.8 0 0 0 0 490520.7 100434.4 90047.9 163403.7 0 0 0 132128.5 0 90484.7 0 113383.2 450233 0 211746.8 0 0 164495.9 112000.5 196300.3 0 0 0 0 0 0 0 0 0 0 0 0 0 141841.8 102173.3 96380.2 0 0 80358.3 1242924.2 0 0 0 0 57100.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86063.9 0 118310.5 123587 0 0 121625.2 0 0 0 98426.1 0 0 0 52215.8 0 0 0 0 0 0 0 0 0 0 0 0 0 89130.2 84430.1 0 0 80432.9 753090.3 0 0 272076.7 80058.4 0 0 0 0 80366.1 0 0 0 0 0 0 98247.5 0 0 59732.8 0 0 0 0 0 0 0 0 197527.8 0 0 0 0 0 0 0 0 0 0 0 0 163366.3 0 0 39731.9 0 0 1030594.8 0 0 30872.3 0 0 50318.8 0 0 0 59080 0 51237.5 0 0 0 58905.6 0 0 0 0 66682.4 0 0 0 0 0 0 43525.6 754373.6 0 0 0 0 0 0 0 0 190.0989_64.3 C19477 N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine M-H Unique InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N 190.0989 64.3 3 190.8793_43.4 1635074.4 324066.9 332654 0 1372159.1 1941480 2737881 1991309.6 1794781.1 2164358.9 2389857.3 2300403.2 1809564.3 2186394.2 2466583 2424907.9 1883006 2306215.6 2466607.5 2406036.3 2065344.5 1657760.2 2392363 2156606.2 2766255.7 0 0 1271875.8 2642966 2586198.5 2456421.7 2621306.5 1935640.3 2065309 2318625.8 2489422.3 2601564.6 2780036 1681513.3 1936430.9 1771737.3 1564890.3 913045.1 1363472.4 1231069.7 2145415.9 1867278.3 1574978.1 199248.9 156024.3 367449 0 0 0 2087390.2 2354671.3 2184947.8 2270810.6 2440005.5 2056854.4 2704015.1 3136085 2413067.5 2062247.9 2626091.2 3612394.4 1951762 2207197.9 1366133.5 3040830.1 2571933.4 1791146.5 1866784.2 1837332.2 0 11607.1 1133929.3 1829336.5 1947240 2382367.2 1531911.5 1673734.3 3425084.5 1810058 1472020.1 1542544.4 1259485.2 2255970.4 2099699.7 720918.3 1554142.1 1163876.7 1090971.9 926316.2 1680945.5 1142417.2 1752897.2 0 0 0 0 254144.8 0 2420150.4 1776534.9 1519601.5 2160425.7 1938904.4 2044188.4 2921950.7 2539367.4 2172439.5 1924898.7 2586762.6 2135974.4 1620382.7 2128940 2247843.4 2183962 1657422.9 1576151.1 2960349.7 2373810.9 196520.2 1759318.9 1507699.9 3322850.8 1548695.6 2140928.3 2237730.8 1983510.8 1365509.5 2615957.4 1610947.9 1930214.1 2101782.2 1374526.2 1875388.4 1539637.9 2574024.9 2338479.9 1129155.2 1998847.5 2046197.9 1974114 2728748.9 511801.6 0 132674.4 631697.7 0 413438.2 370101.7 2359668.8 2311217.3 2239563.8 2154615.5 1800631.4 1592739.8 2703486.8 1832686.6 1867141.6 2547488.2 1751769.9 2894755.7 1886344.8 1917943.1 2346034.6 2464535.1 2155180.8 2092906.4 2671259.5 1841306.8 514607.6 643500.7 1731659.9 2713072.1 2838972.5 2238982 2393049.2 2781767 1511922.1 1494483.3 2268114.2 1619242.4 2132619.7 2368836 1873477.8 2413947.6 2204657.9 1679919.8 1848958.4 491469.2 1725492.6 2177571.2 1650058.5 0 927391.8 443363.2 218122 0 0 2986839 2820712.3 3108721 3240345.1 2772121.6 2483455.2 1711767.2 1724234.9 1724568.5 1597866.7 1465109.9 2393868.2 1314187.1 1779111.9 2099505.9 1265117.7 2087066.3 1564416.8 1957894.7 2117957.7 0 181554.7 2263304.2 2127108.1 2185691.6 2315713.4 1689583.5 2263665.4 1866060.9 1216633.8 1436588.2 2039591.8 2660839.8 1321990.4 1263431.7 2017583.3 1663461.1 1583887.9 2292134.3 1297782.5 1591689.2 0 0 340097.2 2013577.1 190.8793_43.4 - - - - - 190.8793 43.4 4 190.9285_24.4 19560838.5 12778665.1 10223195 10260967.8 13029368 14344542.7 10162879.2 9956740 9316244 9939158.6 7613454.9 9331675.9 7220224.8 7857243 8435647.6 6829581.8 10868939.9 9927625 7716717.3 7390908.4 9447752.9 10507222.1 4733304.7 6190547.3 9416192.8 6637911.5 4187261.2 6538892.8 10033613.6 6719723.8 8350496.1 9037437.6 6346499.3 9407154 40274819.4 4649672.6 8451564 8917117.3 5861132.5 7138183.5 4877409.8 8772517.2 6982552.4 6422633.6 5214007.5 4576802 7412429.4 8380163.5 6309906.5 5137671 2145934.8 0 0 0 11301798.9 10724797.1 12805174.3 11928570.4 9415878.7 13758984 13189695.2 10420199.3 11735969.5 6075406.8 11160362.5 11028956.6 12886410.8 11159941.1 12233112.1 12813691.6 9697578.2 9383067 12130344.8 13155591.1 2560148.2 0 6921067.9 9775272.7 12481716.7 10857283.6 13215972.7 10760807.8 6614627.9 7088332.3 6251313.2 13858501 10290293.4 9016999.3 9675254.3 5362838.7 7475601.9 8755127.2 12886555.2 9198210.6 8785333.1 7880073 10295425 4625814.9 3812212.3 0 4266643.8 5726471.2 7400069.4 8426883.6 7590520.4 7549048.4 8496973.4 7942809.1 7716517.4 7334344.2 7665193.8 8523047.4 8885045.8 7546513.3 8501693.4 8043891.8 7652745.7 7507290 7882880.1 7880361.9 7818181.7 8654195.6 7639203.4 7169661.7 8355843.5 8125334 18502672.8 7719646.8 8005906.9 8239015.7 7432747.3 8518398.7 8073196.3 8628582.7 7648744.7 7256632.9 8131315.9 35017929.3 8248252.1 7857098.3 7753563.4 7967797 7548295 6540281.9 8174451.5 7750982.5 5681868.7 5112909.5 3045405.7 4353489.7 6553184.1 6884001.6 7934153.4 7445404.7 33795308.7 7413413.6 12973536.9 8702172.7 6625871.9 4863732.3 8133955.4 8156206 7625311.1 7644728.6 6309351.7 25454560.6 7558792.8 6647590.9 6084203.9 8226509.3 5720326.8 7717869 8885691.1 16907632.9 6923353 7697577.3 8119489.2 8766083 8032576.4 7147464.1 7180669.4 8766053.1 7706281 7844115.1 8873275.4 6799145.3 8911713.9 4983528.1 6779814.5 7584588.1 5112787.9 6024303 4461006.1 7901819.5 8649729.8 6614546.1 7070430.5 23908133 4842184.4 5080058.6 5161973.3 6001066.7 9569065.9 9759360.9 9046803.3 6851322.8 7741834.2 8245348.7 8086697.6 5381985.1 9708091 7767106.3 9673710.8 9858632.8 9219365.8 8751582.7 7514197.3 6794339.8 8980573.5 10330845.5 8736053.8 10678553.4 8220332.7 4806905.1 9506206.6 8980454.5 9330514 7337773.1 8522076.6 9584490.1 8415771.4 7126917.1 6513614.7 8971420.7 44376481.9 6072728 5945356.2 6676518.2 7607741.7 8474248.7 6582270.4 8328379.1 9037916.3 6083266.2 7047914.9 5324432.7 6634301.5 190.9285_24.4 C11036 Bromobenzene M+Cl Unique NA 190.9285 24.4 4 190.9551_101.4 49143752.6 75456510.4 7176060.7 7509358.1 45409107.5 52248890.4 3764476.2 42815903.7 34861016.3 80053327.5 40986387.1 73529983.5 101089759.3 59102845.5 76741545.6 58380230.6 71808159.6 48129578.6 43470385.4 42624043.9 39424618.2 77220807 112149738.8 95633188 77067908.7 6249569.2 6477031.1 60592753.2 61866631.4 39481348.7 45201419.4 56858117.3 52076412.2 88413958.2 79950843.2 43022053.2 24588797.1 64375496.2 28732665.1 86403366.9 86319107.9 87871518.6 59326464 89954163 59812540.7 86277890.7 62381015.3 64535928.4 23934669.6 24276005.4 57760546.1 47332580.1 16377078.8 16622384.6 55439908.1 55469922.9 61664358.8 86669336.4 57710850.5 30820985 84835844.8 58032933.5 30559666.4 87248067.2 46232758.8 35209300.3 61205665.2 54850034.8 32265974.4 36167922.9 62223448.9 58928789.8 89566493 82697144 2450322.1 2562370.9 54061438.8 52200572.3 80717685.9 78971790 54234568.3 27526993.6 79337141.5 83939928.8 85438405.7 56895627.9 56464357.6 87706913.1 85073791.8 86801095.5 29168614.9 89828233.3 55251949.5 87919488.3 90554353.5 88306971.5 30953312.5 3467488 3557252 52437773.1 49714387 2903911.3 2986346.6 77530142.3 54232238.4 2724794.4 29242239 29107124.6 85032758.3 78838839.4 55868738.3 55364599.8 83534770.6 29595763.5 56252348.2 88234859.3 86024350 87164105.9 85546164.1 58304285.7 60892438.7 85413848.3 60762313.4 3336090.2 86649477.8 60788457.5 52227852.6 89226877.9 59026918.1 65898131.2 86581218.5 40999180.4 84477855.2 29921941.7 61096712.5 55945975.9 66800844.7 60004627.4 60609812.6 35437439.2 87141310.9 59391407.9 30649783.7 89377858.2 57514485.7 79069509.7 2793636.1 2711861.9 48740993.1 55644926.5 331575.4 7936510.9 80290004.2 30875978.5 71624238 26772566.6 88468106.2 86429253.3 84372366.6 56944889.6 53886172.3 83936936.4 56040415.1 28064606.5 53356703.1 81003941.1 86816253.8 58883415.3 60714084.5 85557938.4 28728058.3 85488976.6 86477180 503374.2 1659506 56006613.3 27388913.3 53681987.9 83889739.1 53837040.1 53144664.8 53868245.6 54967940.6 56408975.7 82559864 84493959.2 81926230.7 81710508.8 55885513.8 82066029.9 84211701.4 31381831.2 54177778.8 32496689.7 81477008.4 81203109 0 21283463.4 54039658.6 56508058.1 1439757.7 1331338.6 79199019.6 30652696.7 67979877.2 62950663.6 59767014.2 70150863.9 68326427.5 45100078.6 46224651.8 70662206.1 70542096.8 70396012.3 60678427.5 47373283.8 76403765.8 74412267.1 50769720.1 77612894.5 79158446.5 76884911.6 0 0 79728387.5 34753952.3 79885955.5 81377231.3 84996162.6 84790128.1 59919335 82770592.7 30848404.1 65202309.4 83819488.9 61795001.4 17058863.2 30763318.1 87071048.5 66226744.2 90563522 59847952 64106598.1 1127397.8 1273217.3 63259140.7 60830285.1 190.9551_101.4 - - - - - 190.9551 101.4 4 190.9716_39 0 3640338.1 71458937.7 77229556.6 85183.1 0 448799.9 0 0 0 0 1197647.6 0 780273.5 1498352.8 2561164.5 0 0 482035.7 1095967.9 743435.5 1262501.5 2658081.3 0 388411.4 81563983.2 93721069.6 0 0 0 749320.2 13754.4 0 1930621.4 1342256 0 0 955289.6 0 0 782898.7 2230918.1 1674546.4 2335645.1 353920.2 324369.7 2283678.2 0 37843428.4 39848466.8 10486408.8 9646878.2 107461769.8 100017439.6 509765.9 546958 221394 374298.8 614366 198646.3 437858.1 195474.4 418931.8 203394.9 418869.5 254456.4 893568.7 296421.3 714286.3 853886.2 0 505790.4 1566295.3 583909.9 84926142.8 86451554.6 648408.4 892702.4 438069 696769.2 228172.5 955954.5 428771 617993.7 238538.7 331997.8 479478 266100.1 425876.1 521666.9 188265.6 401973.5 504149 693154.8 649266 456424.2 206023.9 58158655.3 58971654.4 9711836.2 11610761.2 77898632.6 80244882.1 186858.8 0 0 0 0 0 203 215075.1 0 0 0 0 244798.3 0 0 0 229555 0 0 147349.4 66800467.7 36309.5 901900.2 36250.3 130137.4 0 0 0 0 0 0 0 0 0 0 0 162549.7 0 13993.1 0 0 0 101164.1 86946795 99881989.2 18755521.5 1868387.9 59669858.4 5375182.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 750647.6 0 0 0 0 74653239.2 17516248.2 0 0 0 480882.4 0 0 0 0 1198536.7 0 0 0 0 0 0 1522847 0 0 0 0 0 50910914.1 49043359.7 3974224.1 7091230.1 78318273.5 78514537.1 0 660407.1 87755.5 0 175354.3 0 475256.6 0 0 89019.2 0 563339.1 0 237001.7 0 0 0 1256056.3 989320.3 164178.8 102419708.3 99732804.4 238294.2 58761.9 193382.4 0 0 820908.8 174174.4 599206 0 1036327.4 0 0 1161376.3 991268.4 0 0 0 119376.9 0 41701094.8 41217600.8 2087919.1 0 190.9716_39 C00111;C00118;C00661;C19156 Glycerone phosphate;Dihydroxyacetone phosphate;3-Hydroxy-2-oxopropyl phosphate;D-Glyceraldehyde 3-phosphate;(2R)-2-Hydroxy-3-(phosphonooxy)-propanal;Glyceraldehyde 3-phosphate;Glyceraldehyde 3-phosphate;(2S)-2-Phospholactate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N;NA;InChIKey=LXJXRIRHZLFYRP-UHFFFAOYSA-N;NA 190.9716 39 4;4;4;4 190.9822_35.1 465310.9 3565686.1 2095283 0 304213.7 2410339.3 1493257.3 3689162.3 1942799.6 0 1525188.5 3214865.3 1700453.3 58208.5 424228.7 3828913.5 0 3267424.2 5439739.7 434518.6 784487.2 1113744.8 3958722.2 5880179 2260275.8 10671812.3 8119143.3 4511983.8 5520479.7 3080134.2 0 3953249.7 390982.7 2124024.6 0 131228.9 396223.6 3058347.1 5929295.6 1219620.3 641069.1 0 311232.4 1421587 0 1498443.8 5408319.1 6248100.1 13646220.6 1798680.9 2108676.7 3452555.1 0 0 709051.2 720689.5 0 0 0 5915261.9 4702954.1 6230512.8 0 3850194.7 3115467.9 0 10587004.1 0 2866828.9 0 3067971.4 0 318831.7 7996533.9 237985.6 0 1787973 3483014.7 105682.1 0 3924897.5 2453519.3 2302131.5 0 1137269.8 12577289.2 0 1233327.9 8145095.1 0 2593522.1 479794.5 2456930.4 7999367.8 481277.4 733673.9 265088.9 0 0 2676542.4 4658068 0 0 1006754.3 0 0 0 2840415 7900232.8 0 0 2653773.4 3917702.2 8052.8 3742633.2 5132786.5 1518266.8 1537668.1 2563209.9 0 684330.7 40823.1 0 1892985.3 1283556.5 0 0 0 3397683.3 0 780877.9 666885.8 2763541.4 7297483.4 742781.8 2692240.7 0 3266652.9 3076752 10633577.1 4734882.4 6357807.8 982593 382403.8 0 0 0 0 5383872.4 2644862.1 3226387.8 2128473.3 1929819.3 1712700.9 0 0 2275576.7 2063117.6 1635977.9 1615338.7 2358681.3 1476985.8 1449507.9 1542462.3 2474677.2 3701365.7 2756758.9 1941210.1 1624206.4 2470383.6 1733623.8 17717169.8 1741526.5 2100542.8 2339381.2 2831771.5 1493633.1 1754868.2 1722694.9 2781612.3 1565185.5 2595276.7 1643005.2 2809244.3 1979182 1741564.5 1892265.3 20427932.6 1695715.9 0 2069898.5 2043523.1 2851680.3 2110573.6 1786735.8 2052083.7 2979840.6 3439510.6 2720760.2 2944361.3 4480022.6 0 2476305.8 7234748.9 0 3416437.8 2111375.7 208743.3 100294 0 12573210.1 11290467.4 173659.2 2588655.3 835184.9 3658567 835554.7 0 2750027.4 0 0 3346852 0 1775488.4 5769905.2 5280351.3 0 76603.5 0 4258296.6 0 4988247.5 2768251.7 0 0 1905016.8 390015.1 2783210.6 0 2196922.8 3510370.7 0 0 0 2274684.2 3900855.4 976934.3 190.9822_35.1 C18719 Dimethipin;23-dihydro-56-dimethyl-14-dithiine 1144-tetraoxide M-H2O-H Unique NA 190.9822 35.1 4 190.9939_54.9 0 112215.5 1214273.1 1349454.9 172420.7 309765.4 369985.8 359376.7 0 531847.9 0 268388.6 219931.3 220384.3 382790.1 195987.9 177911.1 283142 196154.8 394409.8 495816.8 270912.1 479027.9 336987.4 303143.1 1165618.7 599206.4 673693.7 445526.6 528992.9 273341 509098.9 0 309933.3 173759.3 0 184215.1 341071.2 0 292486.9 160979.2 0 365392.9 425409 407166.2 340421.6 205526.8 118659 921333.7 773439 301808.1 0 747724.2 435205.8 30141.2 409763.5 452411.4 536798.9 515365.5 97060.9 182234.3 417456.8 529075 295598.3 323190.8 1039182.6 499044.9 371047.1 553454.7 800896.3 148555.9 554185.6 9972.4 438326.5 261134.5 0 509286.8 766466.6 438725.3 659223.6 137682.3 1044239.4 320102 32065 364482.6 350129.6 259922.8 229463.9 203110.6 307189.1 0 212943.4 0 597176 416290.4 338186.7 555577.4 1154358.8 285850.4 0 0 0 0 678469.8 378090.5 470625 393562.1 269823.7 474337 455236.6 713227.1 1096014.5 388265.2 424294.4 330933.6 607828 0 124386.1 588482.7 414363.9 651304.8 555328.4 119515.5 627171.6 0 593122.3 484201.5 355709.8 185530.4 432989.2 316423.9 356179 360719.6 699579.8 428888.1 151572.2 527778.7 0 359744.5 482357.5 0 451636.7 152768.7 287549.7 604722.7 642226.5 497992.6 818840.6 0 0 0 288123.8 0 0 441375.9 203654.2 208570.2 0 0 270794.8 344646.1 294237.4 199425 281436.1 0 483133.6 306833.6 0 716542.5 273238 373210.7 257073.7 376415.2 557140.6 484877.7 336540.3 425306 547235.9 318344.9 325524 361472.8 359490.4 343806 341435 436391.5 280545.2 393447.4 0 385684.9 314701.5 398126 327167 411586 280680.9 258092.4 432117.7 1903724.3 1270127.3 0 133853.5 1875559.9 0 303551.9 396162.5 156630.1 536483.3 502530.6 708123.1 842895.9 311586 258414 518274.3 577684.9 710861.8 302316.2 506336 491386.1 223870.6 339455.8 477456.3 391292.7 242344.7 0 572001 586147.5 524493.8 595633 86521.4 143271.9 414616 286002 546143.2 396074.5 274662.8 0 223377.3 580009.4 253917.5 162674.6 256630.1 248173.3 355703.6 147714.2 0 606998.8 71066.7 319863.8 190.9939_54.9 - - - - - 190.9939 54.9 4 191.0034_136.5 29408.5 219799.2 399465.4 426792.7 301923.7 427022.1 178878.1 320111.2 455151.1 430620.9 337422.1 382527.5 404536.7 319669.3 297112.1 371871.8 292857.2 423984.8 380197.8 296493.9 349557.2 296993.7 369623 290542.2 239168.2 297689.8 231241.5 369397 510977.6 190911.2 401764.5 165534.8 372039.9 189152.8 413136.6 420925.6 376064.7 505079.3 245753.2 256277.2 323361.7 259724.6 387222 195059.8 385119.5 252042.9 357619.6 323206.4 232582.9 387170.5 146780.2 257024.3 676382.3 360729.8 223947.8 348085.5 402100.7 319848.7 358342.6 329980.1 404804.3 222448.6 391777.9 341161 313845.2 248956.9 144718.3 346576.5 370958.2 390587.2 262659.3 115653.8 365421.3 334643.8 523592.1 639117.8 336930.5 301599 207305.3 367998.6 269488.5 262051.6 285784.2 263335.7 246509 238130.7 365403.3 309331.3 182804.9 317677.1 268234.7 335415.4 360511.9 288700.2 277262.4 313830.7 377173.7 353954.2 328876.9 212959 237587.9 303678.8 327069.1 226651 312822 279035.6 305966.7 453479.6 287700.1 341017.5 390162.2 315736.4 347176.1 273116.7 402349.3 408791.8 431489.9 374583.1 392137.4 377671.4 440922 357592.8 268894 254158.8 471046.2 411885.4 559338.2 417193.8 405734.6 405289.6 380938.4 323020.6 94555 301432.9 384954 329001.3 231444.6 334289 156398.7 320715.9 443712.1 119067.6 118441.5 380254.9 254722.9 293406.3 235847.1 189901.5 165252.9 152636.6 0 179815.7 293115.5 210186.8 161632.7 53588.4 258672.5 144666.7 299819.5 400109.6 261571.9 339164.6 305721.8 456261 311475.2 470689.7 414921.4 342434.7 356581.8 334558.3 272457.1 276499.6 483626.3 250174 213428.8 467442.4 405483.9 369167.1 315636.9 295425.7 329401.2 378645.1 396784.7 415257.4 353124.1 302274.9 411098 222453.1 414910.5 435789.1 493505.2 325292.4 290305.9 370540.9 335281 448423.3 208108 269159.8 289835.2 219371.4 369761 284853.9 410337.1 213364.2 265811.3 484838.2 401535.4 265343.7 292722.4 294152.7 203155.1 270999.2 195543.8 413531.9 212575.5 344293.9 510885.2 319586.1 340107.7 277747.4 0 404893.5 263747 156691.7 340718.9 411715.1 351248.9 249217.1 447436.4 387372.7 239510.4 355042.3 226297.4 354326.5 594278.3 288123.5 322646 300060 358065.5 539547.5 379459.1 375503.2 191569.2 234416 261448.2 185440.3 243097.3 191.0034_136.5 C13711;C14715 Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol;4-Chloro-35-dimethylphenol;Chloroxylenol M+Cl;M+Cl Multiple NA;NA 191.0034 136.5 4;4 191.0198_32.1 7518223.2 625777995.1 6770551000 7163873098 37907921.2 28316646.3 53616199.7 30470737.7 63256104 20510784.6 7842644.4 77990035.5 29074157.7 78714161.1 110802377.1 88603060.1 48464792.5 62058977.5 5319678.3 68831257.4 100498198.6 71545257.9 97336168.1 5665637.4 143226192.5 8006783787 8785988274 12385954.8 58912568.6 5929751.3 53532236.5 62555697 6606584.4 110370538.6 57170626 5439438 3646576.6 121724636.4 53199873.5 41853900 73385630.4 74837286.8 97120825.8 67584345 38352719.1 78971694.2 112307262.2 57738697 3755640028 3924590690 1343291267 1077433164 9537520527 8929717450 16945725.5 9057364.7 12414091.9 47864863.8 20594749 0 49914492 0 0 14743273.3 60068278.6 0 7298021.1 36380822.2 35025839.5 111546939.3 0 12943366 43884753.3 44515042.1 7216751487 7376898684 34204095.1 72999556.8 34592318.1 9747833 0 47957582.9 34580597.6 34093723.8 0 24636747.2 9981225.1 3733132.1 0 8380646.5 27239695.2 0 0 26676923.3 2015581.3 6342979.3 24927159.2 4725360181 4686979387 942055824.1 1358241646 7108962635 7628013694 45566865.1 16488590.7 15613419.8 0 37256280.1 0 0 42239179.8 0 20813727.2 0 25070920.3 26245258 0 0 0 24416923.2 10979258.5 0 0 6387155433 36760087 27929289.5 0 0 0 0 7870532.5 0 0 0 0 0 5521462.2 4213188.3 4277858.9 28332017.7 123618 46694918.6 0 0 23370247.8 28242286.6 7839434850 8761984410 1661598075 909155542.8 7206193698 1206865811 146526021.5 69228219.6 168670093.9 161695495.3 109401745 108816904.8 87213000.9 167650560.1 167215634.8 167152140.3 0 130479796.5 68279304.8 227118163.1 144539332.9 176869661.4 130203754.4 149752878.5 178440569.2 164045851.3 147803415.6 9433754680 2854137540 104214895.3 136892493.5 297065906.5 220522861.9 228596167 157709209.3 210676677.3 165138354.1 128794809.9 154238124.7 128837665.6 197391316.8 135134073.9 300503745.1 211190450.8 155520807.4 151378441.7 179158689.4 167174776.4 204433055.3 193592954.8 6869864034 4513171068 1433907389 861919155.1 6910897098 7004657770 10547890.9 0 6567936.7 0 85960103.8 0 109528578.5 0 35530029.6 49265464.1 37964980.4 67089821.5 0 13815088.8 34246551.8 42122213.4 0 0 0 53465182.7 9060569655 9195296068 44864965 39340168.8 55923565.2 0 0 0 30492163.5 0 0 0 0 0 0 0 0 0 0 0 0 3817321793 3720593840 340777800 0 191.0198_32.1 C00158;C00311;C00451;C00679;C02780;C03600;C03921;C04575;C04617 Citrate;Citric acid;2-Hydroxy-123-propanetricarboxylic acid;2-Hydroxytricarballylic acid;Isocitrate;Isocitric acid;1-Hydroxytricarballylic acid;1-Hydroxypropane-123-tricarboxylic acid;(1R2S)-1-Hydroxypropane-123-tricarboxylate;D-threo-Isocitric acid;5-Dehydro-4-deoxy-D-glucarate;(2R3S)-23-Dihydroxy-5-oxohexanedioate;25-Didehydro-D-gluconate;25-Diketogluconic acid;Carboxymethyloxysuccinate;(Carboxymethoxy) succinic acid;2-Dehydro-3-deoxy-D-glucarate;(4R5S)-456-Trihydroxy-23-dioxohexanoate;23-Diketo-L-gulonate;(1S2S)-1-Hydroxypropane-123-tricarboxylate;D-erythro-Isocitric acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-ZAFYKAAXSA-N;NA;NA;NA;NA;InChIKey=GJQWCDSAOUMKSE-STHAYSLISA-N;InChIKey=ODBLHEXUDAPZAU-VVJJHMBFSA-N 191.0198 32.1 2;2;2;2;2;2;2;2;2 191.0359_47.2 1244603.7 1502829 20688823.7 20245066.9 723322.3 258847.2 1503973 553697.9 1728976.6 549309.6 526229.4 774870 752272.3 567177.7 518811.2 670381.1 1712660.4 977850.8 1197143.5 440153.6 678462.7 0 50343.9 657128.8 952612.8 10266669.8 16464954.5 0 677967.3 1282725 2327416.4 829962.9 466651.8 1148637.9 1350616.7 811233.2 294188.8 396042.1 274818.5 549992 621888.6 0 460422.3 940809.5 794109.6 0 603508.8 898991 6540954.9 7806421.9 3030711.9 2827243 22413047.1 18897758.3 237441.1 90978.3 82485.4 147528.1 105809.1 167987.7 246515 138252.6 143661.5 0 8061.1 0 607271.3 190117.1 71725.6 313695.5 36266.8 116383.5 133553.1 236592.5 20381917.9 22280063.5 33739.2 87953.3 199046.6 832326.8 55357.7 535995.5 229509 202084.1 103056.4 87011.8 0 0 0 0 0 84430 691612 225497.5 21870 173796.7 299491.2 11346143.6 12595041.1 3087778.3 3063481.5 17475167.5 18031065.3 0 0 404750 322375.6 478019 0 193559.2 153291.9 192888.7 0 667746 221462.5 89477.4 290962 321287.8 51373.5 194764.5 32717.1 304070.7 261154.8 15135959.2 4878.6 234971.6 54665.5 214182.8 53276.7 162130.3 0 0 45110.4 0 195599.6 412508 253165.8 116829.2 0 244933.1 41139.2 507533.8 184805.9 364917.3 284019.7 124247.4 23876326.4 21750542.7 5500247.9 0 21369790.9 5454863 15364576.7 597956.7 461112.3 0 321882.9 195244.2 0 293448.6 379477.7 537943.3 292877.6 143500.2 1510350.2 148546 576016.4 49707.6 0 0 110867.1 283286.9 1264572.5 21616829.5 5181307.8 25960.1 392514.2 1359228 1198861.6 51509.9 392123.4 353187.9 310218.7 164675.5 0 582358.2 273393.1 933092.4 960921.3 0 602924.9 290446.2 228949.7 0 362351.2 670974.2 10217355 11603298 4230437.1 2325356 17935978.5 12623346.9 0 449105.5 8997.9 0 235829.6 0 1207697.2 0 0 92251.8 0 987206.8 0 0 0 147167.2 0 0 177121.7 1025534.5 21130973.8 28078220.1 149197.9 0 0 691335 124018 166787.8 0 93010.2 254513.4 48377.5 0 0 0 473238.4 536389.4 0 139133.7 99991.9 128442.9 7618320.3 9503906.4 2389570.2 118338.9 191.0359_47.2 C01752;C01938;C03830;C04033;C06203;C06204;C10290;C16913;C18077;C18079;C20462 Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;34-Dehydro-6-hydroxymellein;1368-Naphthalenetetrol;1368-Tetrahydroxynaphthalene;trans-o-Hydroxybenzylidenepyruvate;(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate;2-Hydroxychromene-2-carboxylate;2-Hydroxy-2H-chromene-2-carboxylate;Acamelin;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;57-Dihydroxy-2-methyl-4H-chromen-4-one M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 191.0359 47.2 3;3;3;3;3;3;3;3;3;3;3 191.0562_293.3 558328.7 992449.4 689701.7 493388.9 559793.2 1048212.5 1148352.7 901717.7 421624.9 222506.7 399862.8 405785.2 542388.2 756808.5 1258069.9 582554 919778.7 936145 270746.9 524724.7 601259.5 1640851.6 642904.5 1702265.4 713230.5 1031502.2 1030261.1 1037939.1 1156113.3 2444306.9 1287444.5 2023826.4 1170996.1 905154.6 933620 1995406 870272.7 1384263.5 1124961.4 614838 950770.9 750636.8 896916.7 908679.7 887053.2 1020728.7 1763749.8 1091798 2088619.1 1598903.8 2240673.7 720670.4 854313 1365162.7 1577605 970118.7 664593.7 481017 636461.8 499282.2 160404.5 558003.4 654435.6 1540576.1 516292.8 804889.9 918223 773628.9 1184202.8 1262290.5 1155337.2 684436.3 1336236.1 697656.8 1209743.9 1239568.8 2359868.9 1389897.5 543979.5 838184.7 653960.9 1467842.2 1743818.2 806866.9 1491778.4 798479.3 1038882.3 704899.4 1787421.4 593020.6 1470704.1 441554.6 1193840.8 1014128.6 519918.6 1241936.5 605254.1 3052655.7 1553891.1 960274.5 604263.7 605088.6 1141713.7 1397426.8 642023.9 647515.4 958798.4 901592.6 954140.7 892428.3 561198.2 1635278.2 494726.6 592031.4 1183501.2 857990.6 783210.7 522565.6 1035388.9 1218522 861629.7 794553.7 641797.9 1923813.6 811398.5 1161203.7 1974829.7 1062362 1289013.5 632148.9 907217.7 369609.7 640003.8 460055.7 716509.8 604832.9 552844.3 3039374.5 590712.6 1445366.9 1472544.2 1028305.8 932663.9 811721.9 1534002.9 1293616 1234725.9 1837391 724231.3 823968.9 1363884.4 716318.7 528501.4 606903.8 2303936.4 653379.9 544932.4 425147.1 1635121.2 1256281.7 324753.3 630454 1646550.7 823661.8 629615.2 2213784.5 640745.5 2018026.1 431463.2 1592121.9 1409528.6 703385.8 906110.8 590921.1 1263872.6 863961.8 1358233.2 785533.9 1782259 836287.2 414632.3 1249801.4 1800096.7 795403.6 2312098.6 1597366.7 253174.3 221765.1 1323990.8 1320997 1150867.1 1050490.6 784177.5 1269985.7 766323.5 994379.9 563457 1115879.9 674350.7 671686.1 1430416.4 847255.7 888098.9 1656966.7 1261837.3 565088.1 735782.7 1439643.5 802245.6 750070.4 880456.3 1905687.4 1057068.8 865152.9 583756.3 796685.6 1239499.7 514278.4 711151.6 1354463.8 1057483.6 2199788.7 766463 1285026.7 1780011.9 1221086.4 1479234.4 875918.8 756340.6 1371180.6 440649.1 1082704.3 579731 379120.2 3146921.8 794580.4 632463.9 815186.4 590645.1 514066.5 599633.3 2200362.6 539065.9 743186.4 1768515.4 684756.5 1465423.6 191.0562_293.3 C00296;C01295;C12113 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Valiolone M-H;M-H;M-H Multiple NA;NA;NA 191.0562 293.3 3;3;3 191.0684_40.5 0 3734810.9 73671818.5 79318614.2 12349.9 0 43919.2 0 761090.4 0 0 944164.9 0 1921182.3 1958392.1 2059217.9 310443.5 0 0 671862.7 1682312.9 1541493.2 3017811.8 0 865332 83086716.5 94402628.6 0 0 0 0 486556.2 0 408185.6 62500.8 0 313267.8 2259138.7 2021191.3 0 871844.9 0 2156493.9 1972303.7 0 2792682.2 1494484.6 0 38243122.3 40425457 11080386.9 10600042 112736240.1 105912706.9 961357.5 399957.6 408486.6 560944.6 591247 469759.3 439059.3 541982.9 728120.1 1573623.6 406580 373264.2 1565218.9 392759.8 686940.7 738534.4 363552.4 644989 984512 1563429.3 88640257.5 90743276.9 737494.5 1417392.1 800735.7 706194.9 1006323.1 970534.3 533808.8 629651.5 510182.9 1001940 364787.7 0 538944.3 0 378013.9 700667.2 0 792238.6 386254.1 566004.8 634907.8 59312989.7 59785434.5 10665400.2 9989958.5 75491865.2 75675192.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64776501.4 0 0 0 0 0 0 0 0 0 0 16078.5 0 0 0 0 0 0 0 0 0 0 0 83737455.4 99308703.8 16673819.6 2198296.2 59492330.9 5807851.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78084050.3 18494224.4 0 0 199571.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51394013.1 32321008.1 4709691.8 7816923.8 79814270.4 80015581.9 0 1287962 0 658942.2 682324.9 0 750683.3 0 151411.1 706142.5 93499.4 790264.4 0 0 72296.2 214037.2 781999.2 419951 1733968.9 93792.6 108526739.7 106067716.4 380328.6 98446.5 477699.3 644451.4 177411.5 587.2 606058.2 1223900.9 687206 0 0 0 745671.1 1438640.4 0 0 0 660105.7 649834.8 41584711.4 41656646.3 2449355.1 0 191.0684_40.5 C11272 Fluorobenzene 2M-H Unique NA 191.0684 40.5 4 191.1078_181.9 887362.1 655643.4 828286.8 776629.3 682252.2 714384.7 713721.5 726717.5 614386.3 836730.6 787916.5 711720.3 563352.3 621713.3 690176.3 718638.5 637242.7 718031.9 633835.7 504472.6 491570.4 728561 709740.3 653216.8 683209.8 648901.9 764435.5 1081243.9 795229.5 826714.9 726239.9 516743 784147.9 666286.4 504066.8 869445.2 792208.3 764833.7 566405.9 816449.8 853238.5 769217.6 844061.8 541701.3 822688.9 751009.8 687127.5 650972.7 451536.9 670389.7 755727.8 795638.2 692481.8 651854.8 584180.9 667460.8 682942.8 750889.2 625679.7 658498.5 502660.3 778536.1 702945.1 829609.2 694810.8 629967.9 651349.9 548195.8 933361.4 934646.8 639022.2 747699.7 643873.7 787333.3 756133 788423.7 717171.7 510309.5 811231.8 673652.7 657688.5 586451.5 843138.8 845005.1 565580.1 734124.4 757305 762082.7 573024.1 730624.2 776555.6 880233.8 620213.2 724770.6 511091.8 439156.7 959518.2 785343.4 874565.1 753793.2 804482 808139.1 800742.5 851748 483708.5 829318.9 791616.3 898787 778418 778004.8 653568.8 674771.7 518369.3 605373.5 829745.6 689683.4 713133 768357.9 715135.5 726572.5 801454.8 834963.9 700036 518597.9 765101.7 676296.2 737179.9 754443.1 669773.1 712406.9 670391.9 787990.7 614204.3 504138.3 659153.8 932314.2 905404.8 584035.3 685100 422986.9 846937.3 741107.2 714226.6 657898.6 679293.4 647824.2 619578.4 826211.6 751836.1 638352.3 516993.9 726106.7 718810.5 714220 727830.6 550876.8 701501.7 650464.6 682496.8 539613.8 574546.8 582245.8 820536 700988 673365.3 787157.7 774430.6 660684.7 679549 622615.5 697797.4 600170.2 818765.3 642648.8 618106.1 752091.3 899834.2 525914 755633.9 883584 828844 700058.4 987526.4 762108.1 606648.2 1010273.4 428869 764619.3 787160.8 837469 788246.7 832818.1 824298.4 800160.7 791809.7 625332.3 741359.3 774733.4 654670.8 646708.9 669874.6 659075.6 584784.6 708525 709585.2 600494.1 794379.8 657879.2 719825 1029348.3 781761.9 606168.8 737724.6 761313.4 831815.5 611838.3 771270.9 722724.3 382627.9 762716.6 557032.1 835387.5 683350.2 705751.4 682564.6 665117.6 882157.9 793257 611197 634950.1 628208 573350.5 592989.6 785410.2 525700.4 816963.7 730291.5 713148.8 1080850.5 687251.5 801087.3 790811.5 778369.9 844781.5 720392.7 811575.6 833576.6 191.1078_181.9 C09909;C17853;C17875 Thymyl acetate;Senkyunolide;Sedanonic acid lactone M-H;M-H;M-H Multiple NA;NA;NA 191.1078 181.9 3;3;3 191.1191_106.8 0 0 0 0 0 0 0 0 0 0 493476.1 0 0 0 111186.1 0 0 0 0 0 0 152512.3 0 248895.8 0 0 0 294364.4 0 0 0 0 0 143923.7 2853584.3 0 0 143799.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200931.8 0 0 1189898 0 0 634838.1 0 0 384222.2 0 295757.5 0 150270.3 0 0 0 0 190622.6 0 0 0 601640 0 0 0 0 0 0 0 0 0 664130.4 0 326058.7 14605.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105501.2 0 0 0 0 0 0 617597.8 0 0 0 0 0 0 0 0 0 0 0 0 461243.3 0 0 0 0 743975.2 251995.4 367045 0 0 0 0 0 98993.2 0 0 0 0 0 0 0 0 0 191428.3 0 0 0 0 0 0 0 0 168294.4 0 95870.6 0 0 0 99905.6 0 0 142048.3 0 0 0 0 0 127074.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2530928 0 0 0 0 0 0 0 0 0 0 448566.9 151471.4 0 0 729305.7 0 0 0 0 0 0 0 202231.7 0 822743.4 0 0 0 0 0 0 0 0 377136.5 0 0 0 0 0 0 214767.6 0 0 0 0 0 0 0 0 0 0 0 0 0 191.1191_106.8 C07142 Tocainide M-H Unique InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N 191.1191 106.8 3 191.9584_115.5 862457.4 505431.6 413561.8 590112.1 618693.1 999480.5 1006709.5 692453.4 340212.1 846161 804221.3 883938 1207969.1 824974.4 1194119.1 891257.5 850451.9 661504.4 312633.6 605248.3 1103246 802200.1 1068489.8 702475.5 990895.5 468467.8 292115.2 861821.2 1065326.8 612057.3 1273423.1 577487.9 1184637.8 1133596.9 935986.6 1048444.3 778293.1 1081825.8 618290.2 633009 876776.2 848885.2 690613.1 787940.8 881129.1 587099.3 793531.1 620222.3 355313.8 358719.7 523362.8 540528 252202.8 399459.3 999605.4 922056.4 994677.3 947796.7 839919 371903.5 1113734.3 861347.7 939297.7 788758.5 758211.3 940728.1 756187.1 604495.2 833022.1 468122.6 966379.3 895399 963281.9 905046.8 351971.2 436168.4 878696.1 813548.3 1009444.9 669623 989961.3 981251 944987.2 1097553.7 902869 551515.7 564430.3 1155228.1 572818 657019.7 954161.5 1131266.1 544485.6 172165.8 1167482.4 558633.7 952457.2 541618.8 531518.1 588154.9 531020.8 511543.5 443659.8 459632 1033159.1 429024.1 825121.9 901437.3 916775 1009192.6 945877.4 467441.1 888737 609545 741713.1 919028.4 647772.4 635793.1 481041.2 507630.5 404814.2 627058.4 792175.4 424284.6 775159.2 995804.3 901250.8 979862.8 876396.4 1140360.9 1010270.1 1111101.5 954493.3 579294 1161844.4 995848.2 876541.5 1080818.6 979836.5 1199005.8 1191346.8 684302.6 890800.5 630566.3 707277.4 800359.6 232694.9 281577.5 575199.3 431487.8 387280.8 687232.3 1124779.4 991887.9 974070.7 1201587.7 1223389.6 1058183.6 728499.6 736149.3 720213.9 1016665.9 441450.4 652653.1 809008.4 492980.1 1059393 1222693.5 448299.6 1059673.9 658058.3 678915.5 1172155.4 338691.6 650886.2 1014030.3 875038.6 871898.4 829125.5 324358.6 728142.4 926547.9 995597 805230.1 494356.4 783477.4 686201.4 630465.3 877256.7 953152.8 937402.7 910046 865014.5 1003749.9 536784.8 500447.5 408677.8 518280.6 318576.2 798542.9 455802.5 544291.6 1022560.3 814971.9 963769.8 1200941.5 585400 1012886.2 1017103.4 491557.8 895856.9 601063.6 752026.7 937822.4 925458.3 837012.9 449379.2 807043.4 1160890.7 813525.7 1196107.9 941734.3 493517.4 574348.9 793801.4 694822 299121 534900.7 314593.8 1063781.2 1242792.1 864525.3 674335.9 363069.5 1047227.9 669155.9 1053169.8 707831.6 518352.1 1028549 843975.1 562901.6 1011040.3 579208.7 447586.1 564985 830667.4 191.9584_115.5 C13058 Calcium L-aspartate M+Na-2H Unique NA 191.9584 115.5 4 192.0231_45.5 2717137.7 38740190.1 432482933.8 455099913.5 4266779.7 3952855.1 3476642.8 3112676.5 3813981.5 3236366.9 1277578.7 4609354.4 2361093.6 4800057.9 7536615.1 5996035 2898238.4 4299183.3 1049338.3 4416425.6 7183802.6 4635252.7 6250546.4 1110891.6 9308012.2 499514226.1 545457347.3 7330294.8 8276391.8 1513824 3561449.8 4298308.5 1137423 6558575.1 3731032.1 1234588.5 1203510.2 8065091.9 4335389.4 3616058.7 4760589 4769580 6191099.8 4320849.3 2852020.1 5826150.1 7070630.8 4641323.3 243652788 252771730.2 84021865.8 71290907.7 548456122.7 532879032.2 2595437 0 7651.4 0 1150733.9 129506.6 2546466.6 129290.9 4342269.5 898950 2725280.9 0 0 0 1676087.8 5449919.3 0 0 3018055.4 2668348.1 474270873.7 444650742.9 921116.2 5346644.4 2211674.5 2577699.3 0 6193579.5 775591.3 1477640.5 0 1858033 323783.4 0 1609950.4 0 703246.1 0 0 1580859 956905.8 2630787.5 0 324098879.5 324160210.8 63281372.5 88840760.3 467981342.7 498265061 3450269.4 4881588.7 4057156.6 5954815.7 4197370.1 3560100.8 4450451 4818614.2 3609118.2 5478922.7 3742051 1521651.1 5764033.1 0 0 3103781.2 3382708.2 0 584428.5 1293039.1 432595647 3708980.7 4296792.9 1925585.5 1824435.4 0 635808.6 1642683.5 650781 0 2992618.8 1108772.7 0 2084597.6 1758179.1 2984458.8 4020780 1331116.1 5231886.4 2077416.9 0 1826350.6 3458921.7 469484901.4 539777656.6 121484099.6 61553024.3 464879672.1 79070868.4 10974889 5569054.1 11192331.2 12783205.4 9841766.3 7383632.9 6855451.8 12285535.6 11551146.7 12819927.8 6088964.3 10432878.6 6021001.4 13364497.4 10870347.5 10758094.5 7825592.2 10343104.7 11268188 11015616.3 12786550.6 578584460.8 193565604.8 9307190.9 10048726.4 18601679.9 15994505.1 16575019.6 12293607.8 10439283.5 11066474.1 10439725.6 12089785.2 11318279.4 13895402.6 10641172.1 17806236.8 13768706.3 11842969.3 11617042.3 14414126.2 11749994 14692801.5 13705911.1 445770595.9 286823518.7 90169074.4 56497023.2 441480072.9 444641471.2 1210098.3 578048 263170.6 1196417.3 6719803 0 5543856.2 0 5172430.5 5836421.1 1305095.2 6517538.5 543439.6 1025621.1 1987196.8 4523045.9 0 898457.1 0 4676118.6 592199311.8 521786134.7 3462087.3 1936289.5 4515455.6 1831488.6 163969.9 0 3715080.3 0 781303.4 0 0 0 0 0 0 0 0 0 0 239441258.3 247723812.7 22861857.2 0 192.0231_45.5 C14788;C18889 1-Nitrosonaphthalene;Pyrazosulfuron M+Cl;M-2H Multiple NA;NA 192.0231 45.5 4;4 192.0303_18.7 0 0 0 114287 491935.7 0 0 395213.2 0 388785.7 0 68224.3 0 0 0 49375.1 0 0 0 45910.4 330416.3 321063.3 0 0 512380.9 0 0 222851.1 294667.1 0 40576.3 45413.4 44634.4 0 0 0 0 0 0 0 0 0 0 453056 54336.1 25715.4 34390.2 35647.8 45994.9 44176.2 789702.7 0 0 0 455707.5 59886.2 83579.8 96871.8 65918.2 99503.7 77923.2 243456.6 0 345635.8 64150.7 214565.7 81996.2 288125.4 858896.4 518932.6 98800.2 70499.4 63230.8 63009.5 0 0 201636.7 331357 74265.3 259948.8 213867.1 72898.5 395617.1 285562.1 61069.4 98867.7 79751.9 364868.4 81832.2 63437.7 0 0 97051.6 83454.6 64922.5 74167.2 97003.6 966205.7 0 0 0 0 0 104594.9 119279.5 143562.2 195144.2 98683.8 130049.4 141532.8 118369.1 76519.5 120137 98649.8 144832.1 311446.1 134532.3 149506.3 122243.9 0 0 252038.2 0 175811.4 257183.4 147920.6 1210889.3 0 0 140997.2 151503.5 0 217004.8 0 120698.1 85922.3 0 0 0 0 138556.2 104478.2 120476.4 162394.2 200628.2 184331.7 0 0 0 0 0 74105.1 0 308029.2 187665.7 219010.7 182595.5 0 67863.7 184825.9 0 0 224603.7 183391 118450.6 0 156797.1 89995.8 429478.9 142306.3 116328.6 75140.6 55230.5 0 159496.3 127171 138618.1 104417.6 0 0 161126.1 868018.8 0 0 0 168880.5 97446.5 0 74172.7 340212.2 193151 0 0 204939.7 0 74095.5 261332.8 167106.9 393208.2 0 0 0 144667.5 0 213849.6 104333.1 232956.4 158395 124397.7 0 145635.5 0 274119.9 241737.6 252041.4 0 176012.5 0 0 232379.5 0 342352.8 0 0 54372.9 294985.3 90680.3 344845.7 0 0 29935.3 103451.2 33341.8 0 0 275076.9 0 0 0 0 190289.2 363220.6 0 328283.9 279638.1 0 0 192.0303_18.7 C01693;C04185;C12468;C15566 L-Dopachrome;2-L-Carboxy-23-dihydroindole-56-quinone;56-Dihydroxyindole-2-carboxylate;DHICA;3-Amino-47-dihydroxycoumarin;D-Dopachrome M-H;M-H;M-H;M-H Multiple InChIKey=CKZOQLKEDKSKJR-LURJTMIESA-N;InChIKey=YFTGOBNOJKXZJC-UHFFFAOYSA-N;NA;InChIKey=VJNCICVKUHKIIV-UHFFFAOYSA-N 192.0303 18.7 3;3;3;3 192.0666_35.2 0 0 0 0 1445082.5 0 1152930.8 2614245.2 0 0 1508001.2 1284739.5 512546.1 3387949.3 929158.8 860403.2 852106.1 0 0 867658.2 2640716.7 1143121.2 1643841 2255495.5 0 0 0 1089145.6 0 4929135.9 2856814.7 0 728183.7 441026 0 345850.2 0 1212490.3 1055016 0 622900.7 0 0 1215629.5 2501533.1 1120667.6 0 0 3220850.9 0 0 0 0 0 1187197.6 5438253.7 988646.1 0 846801.2 2384506.7 154405.2 1250230.2 1115131.3 1771053.5 2069724.5 261363.5 801639.2 487343.1 1703332 0 0 3892988.2 1999300 258909.6 0 0 718971.2 887617.8 3060545.6 374992 1541238.3 1499598.7 572596.4 2445421 1342531.5 1080824.8 0 2083194.5 3044909.3 434315.1 1791909.1 2690195.4 0 588949.8 2884932.6 1202869.1 2056346.1 0 0 2766869.4 0 0 0 1583270.4 1531477.6 1018835.2 601658.5 0 2188652.1 1420379.8 1054119 974881 0 1088028.8 0 1409253.4 0 1274705.7 1142170.2 0 1109298 919287.6 0 0 0 0 0 1011052.5 1115828.7 1048876.7 843744.3 0 1919553 0 0 1231072.7 1088391.3 1017170.9 1278705.5 1322701.4 1552304.9 2331998.1 1596724.3 1240230.1 0 1136509.5 3337550.4 5800292.1 5845539.8 0 5903276.8 2423388.9 1639370.3 417525.3 1405168.7 907452.7 0 1206860.7 1087397.1 2020176.5 0 0 365403 0 858798.1 0 0 0 1378788 1324445.3 717230 1031062.5 1947106.1 0 0 919960.7 1385954.7 909552.1 0 0 0 1971804.8 2398736.7 0 1458655.3 0 1387906.9 0 1196228.9 0 1619421.1 1063193.7 0 0 0 1089124.4 3600651.1 2581572.5 0 0 0 0 1571575.2 4397455.1 0 942553.9 1179898.6 784690.1 1414744.4 2761264.6 0 1158225.9 0 1765455.5 0 721085.2 0 590141.1 0 0 0 0 0 0 0 0 969572.7 4628263.2 0 2189329.3 775741.1 0 2016408.9 0 0 0 1471901.5 503938.9 1996360.7 0 1036553.8 0 666304.1 0 0 0 1510409.7 192.0666_35.2 C05635;C05635;C05635;C05635;C05635;C05635;C05635 Phenylacetylglycine;Gentioflavine;(3-Arylcarbonyl)-alanine;3-Carbamoyl-2-phenylpropionaldehyde;Cichorine;56-Dihydroxy-3-methyl-2-oxo-1256-tetrahydroquinoline;4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N 192.0666 35.2 1;1;1;1;1;1;1 192.1031_176.5 699229.8 642891.4 261363.6 180335.7 532013.9 540346.4 564215.2 747701.3 483396.4 739421.4 603549.3 573657.3 774247.4 287867.8 313981.9 655301.3 124646.1 709721.5 562514.8 687638.5 671275.9 410335 696830 599697.1 561361.6 381303.7 425131.7 731256.8 498307.3 525500.2 797892.9 630955.4 661157.6 534786.7 734118 741875.3 879728.4 759401.7 765504.6 589478.8 937656.6 492632.9 629938.7 804553.7 972435.6 784758.8 1039994.9 770292.2 858650 735225.1 689142.4 392911.3 279185.2 424165.7 724384.5 396904.7 366343.1 560608.7 732650.5 530584.3 484119.1 783087 510915.6 576752.2 559595.1 524303.4 473532.6 629300.3 779829.7 580518.7 322846.8 934082.3 1026545.9 939222.6 504743.6 834979 735264.8 468076.8 1076848.6 1002107.4 706000 852221.5 1046037.5 522617 653950.8 618096.5 957241.5 627097.8 697729 599069 705059.2 498080.4 481795.9 630258.8 702705.7 765765.9 442871.9 586791.9 578990 454436.4 551203.8 507955.2 711796.6 1310478.9 937408.9 1394672.8 909073.7 808215 766303.5 335237.3 717708.3 641489.7 560841.2 655401.9 584790.9 500567 731929.1 602515.8 588848.1 672253.9 714068.8 580997.1 522178.5 537959.8 476958.8 370338.2 333731.3 481209.8 560593.4 711852.1 719358.8 462946 571613 718740.6 525209.7 869017.8 339324.2 494606.2 557972 548600.7 751263.2 426856 492003.1 605855.5 720283.6 559250 550551.3 672331 604046.4 464402.7 557932.7 559191.2 257083.4 533309.8 423815.4 815058.5 733657.2 570709.2 365250.6 829065.6 591379 791098.7 559108 680319.8 336106 570336.7 543492.8 545093.6 96202.3 450375.8 708975.3 360488.4 662443.5 500411.5 350273.2 513353.2 726673.6 828456.5 900676.2 891419.2 868379.6 653496.1 514328.5 735394.6 814499.1 485605.8 649802.9 878180.8 876526.8 1118550.6 783138.2 676145.7 588002 610316.1 1101569.7 787081.2 712040.4 604452.4 669103.1 387318.3 515587.5 378311.2 519603.8 697775.4 543497.9 556923.6 328287.2 538364.8 523408.1 793886.9 756128.7 507518.3 190868 698335.4 672906.1 549034.8 623304.6 642466.3 673317.1 673618.9 638680.1 1036500.2 751970.9 518611.2 1132981.4 574412.6 639837.6 467622.6 720206.1 924359.4 976036 791636.1 893450.5 679661.1 720116 600010.9 455060 556453.9 235148.3 607275.3 685940.9 866022.1 1127836 472933.6 858416.7 518261.3 1032212.8 192.1031_176.5 C07577;C07875;C09460;C09640;C18418;C18957 34-Methylenedioxymethamphetamine;N-Methyl-34-methylenedioxyamphetamine;MDMA;Butamben;Heliamine;(-)-Salsoline;Isoprocarb;235-Trimethacarb M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=NGBBVGZWCFBOGO-UHFFFAOYSA-N;NA;NA;InChIKey=YTPRLBGPGZHUPD-ZETCQYMHSA-N;InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N;NA 192.1031 176.5 3;3;3;3;3;3 192.1112_81.5 0 411457.6 0 4294709.5 320385.1 1094080.4 1043369.2 266456.6 1095434.1 1723471.7 383052.3 880221.8 359430.4 149779.8 710278.9 537716.4 466365.4 480258.4 1605371.4 573421.9 732826.7 1236115.3 771450.1 877108.9 737559 0 0 842631 740975.9 537313.1 669279 88333.5 2769742.2 600718.7 996391.3 1352920.9 626121.8 585200 0 255619.6 1179818.6 754081.9 556997.4 224008.4 1379530.9 1312910.2 82563.9 192732.2 0 573955 1550840 493761.7 0 0 269845.6 0 741396.8 981061.6 1087289.8 722863.4 375225.7 965710.1 471828.1 281863 955353.1 1435174.3 732769.4 1153946.7 1201643.6 1586215.1 0 550627.4 768453 1101806.5 0 638189 326605.6 903255.7 566596.4 487982 1513343.8 339798.1 1559102 182447.4 1377887.2 151455.8 1272427.8 1026330.3 995694.2 1098778.1 986745.9 1266000.2 624405 892922.1 545539.3 928881.9 352982.4 0 1693023.6 0 0 0 0 742963.2 518445.9 520126.6 801791.8 19919.7 818056.7 878841 1170808.5 252562 900714 16002.2 1028270.4 1478012.2 873246 857214 0 1091165.7 28102.7 927065.2 944809.7 0 696388.9 869750.8 409416.8 306622.4 755286.7 946859 650603.1 1101065.9 1142529.7 0 404646.8 920896.9 825453 0 1035387.1 627624.6 463546.4 1724314.5 270284.6 986944.1 629468 1040957.8 2565513.7 1989443.6 0 0 0 0 366491 755688 2595649.8 0 492662 320435.1 575894.1 519594.1 0 0 0 964781.7 1187180.8 1745734.4 1513091.2 1156773.8 0 496523.5 525427.4 0 543580.7 0 0 0 767401.7 0 405315 939246.3 0 1126206.2 1052376.6 0 0 0 643770.1 0 667195 493343.1 823164.8 0 668776.1 758173.8 528953.7 1238232 0 0 0 0 0 0 0 0 0 0 0 0 0 16180868.8 0 0 0 0 2504131.4 0 0 0 0 0 0 0 115039.8 0 0 0 0 1799959.9 0 0 0 0 0 0 0 0 0 0 15712692.2 0 0 0 0 0 0 0 0 192.1112_81.5 - - - - - 192.1112 81.5 4 192.8765_47 1622277.2 255060.8 268603.9 291928.3 1658606.8 1691979.8 2314054.8 2276767.3 2256065.9 2018214.8 2336106.6 1416628.7 2387430.3 1942107.8 2206299.4 1669284.2 2133533.2 1954935.7 1683716.1 1792771.9 1863413.9 2066875.5 2023532.9 2727050.9 2244043.5 185213.1 225024.1 1063856.9 1378121.3 2371009.4 2054617.8 2366204.2 2320629.8 1962745.2 1485609.7 2201125.1 2444681 2524671.8 1354687.7 1875400.1 2133332.8 1562291.1 1215235.6 1042495.3 1451243.2 1472416.9 1543451.1 1354747.6 193678.9 136477.8 91484.8 0 217173.4 182113.4 1932628.2 1266293.7 1137575.2 1622092.6 2204278.8 2132493.5 2329487.4 2856579.3 2267039.2 1948400 2383448.7 3159338.9 1879880.5 1569469.8 1671498.2 2623114.3 2422161.9 1679368 1693909.2 2104364.3 205050.6 244452.9 1500920.2 1611096.9 1430404.7 2101353.8 1813271.1 2160601.8 2830562.6 1334715.5 1764826.6 1537201.6 1710106.9 2102004 1825261.7 1533668.2 2068308.5 1604507.4 837983.9 1994813.5 1898711.2 1759928.2 1316953.5 230371 235258.5 158015 387409.2 188786.7 170559.5 2148488.1 1664182.4 1664898.5 1607679.8 1237337.2 2172303.5 2470346.2 2432975.9 1348526.3 2277384 2180973.9 2395601.7 1334289.3 2228956 1985592 1961537.4 1885505.8 1298596.7 2734434.9 2120187 202140.2 1630854.6 2630502.2 1786100 1685859.5 1817776.9 1744346.7 1720279.6 1633509.6 2237906.2 1345138.1 1666534.7 1892826.6 1564979.6 2269061.2 1303954.1 2167649.4 2044368.8 1983109.3 1181323.3 1627660.9 2182135.2 2545467.5 210181.1 190581.7 245612.8 165546.3 342208 271320 1035261.7 1934512.7 2633817 1903297.7 1843006.5 1603713.3 1159572.3 1884285.3 1698465.9 1365319.8 2319040.6 2387416.3 2712807 2001694.9 2051710.8 1864202.5 2201289.9 2204010.5 1515010.4 2469014.3 2008092.5 197910.9 371937.1 2428490.8 2571725.9 2253571.7 1891934.8 2164161.1 2395515.7 1551367.1 1815682.8 1953563.9 1225334.7 1785150.7 1985755.3 1544442.5 1943077.1 1684785.9 1243372.2 1757928.6 695157 1081894.5 1804344.7 1795224.5 250643.4 536589.5 260695.2 135881.4 425808.5 482930.3 2495752 2363711.8 2509907.9 2679635.8 2263902.8 2077529.3 1383366.8 1609162.7 1330006.9 1539042 1165668.1 2022729.7 1850539.1 2030073.4 1673505.3 1739887.9 1712104 1953328.7 1760434.4 1835966.9 251945.4 234253.8 1963594.9 1325692.4 1875403.9 1424522.2 1724720.1 1726964.5 1563223.4 3772414.8 1537256.5 1775163.3 2938978.4 1594341.4 1627286.9 1613984.2 1455444.3 1861823.7 1829524.7 1284741.8 1466094.3 371170.6 398627.6 850715.2 1861600 192.8765_47 - - - - - 192.8765 47 4 192.9114_123.4 1673548.4 1688377.5 1840020.6 1773954 2411207.3 2741182.6 3430862.5 3487698.7 5153704.8 2661356.2 2948385.7 3315098.8 2487877.9 2402188.6 3013312.1 2895034.5 3364659.1 3376718.6 2664461.8 2589343.3 2720738.8 2393368.4 2790567.7 2380149.4 2415798.5 1578412.5 1899284.1 2342384.2 2335435.2 2078535.7 2555681.9 2764340.5 3050422.9 3127714.6 2352757.2 2242248.3 2216357.2 2916374.5 2449962.1 2015178.4 1677783.5 1895752.1 1755943.6 1909182 2349068.3 2630333.1 2684752 3100789 1796214.9 1656020.9 1818161.4 1180291.8 1387506.3 1327385.5 1802947.5 1808072.1 1954211.8 2124603.8 1566916.7 1505445.3 2144385.9 1518069.5 1453523.8 1601959.4 1804529.3 1746232.6 2221802.9 1780947.3 1911972.6 2079495.6 1892007.5 1877499.7 1899112 1892027.8 1415801.6 1922341.1 2773558.8 2858192.5 2942776.1 2654665.8 2835547 2695578.5 3653581.6 3111791.6 2968236.5 3026595 2894135.8 3263985.1 3341262 3439772.5 3332232.1 3388627.7 3115043.7 3953821.8 4028941.1 3918312.1 3997458.2 2371157.4 2983968.3 3454783.4 1532172.6 1654950.3 1788379.8 2472029.8 2341806.5 2110586.8 1867983.7 2068986.8 1971151.9 1911143.2 2175054.2 2253263 2461112 2243201.1 2228874.5 2240132.7 2044675.2 1818374.8 2127908.6 2246525.2 2387740 2325462.7 2488531.5 1027595.6 3173489.6 2451040.7 3711110.1 2542257.4 2674853 2597536.7 2607362 2608927.1 2400691 2710417.9 3135719.6 2000967.6 3598445.2 3870346.8 2716046.8 2959619.3 2977738.9 3105026.4 2934783.2 2616056.8 3340913.3 3383471.8 2973535.2 4600610.2 5917502.8 4096911.1 3602470.9 3172877.1 2998255.1 3220848.9 3920936.4 3082249.5 1645531.4 2374761.5 2132808.6 2312221.6 2576803.4 2564405.9 2620070.8 2665529.2 3037887.3 3951902.5 3958510.2 3988312.6 2719308.1 3088135.4 2944755.4 2189310 2652841 1438021.9 2271290.8 3270551 3348333.4 3467113.5 3282570.8 1744749.4 3186064.8 3201166.2 3309495.4 1739673.3 1950077.9 2035109.8 0 3527410.6 1776116.1 1604746.1 1733122.3 1711900.8 3110092.8 1514790.8 1321216.7 2985695.7 2315359.8 1710633.3 1699686.4 2771764.4 1730779 4039587.8 3451737.1 3253542.7 3457412.5 4535240.4 1750176.9 1764281.8 2572367.6 2255968.4 3809590.3 2332373.9 3099645.7 1788267.7 2683717.6 2601770.8 2336400.7 1254124.7 1473287.5 2671747.2 2448605.4 995810.6 2845322.8 689805.4 1972008.8 3989861 2149293.1 3428622.2 3045209.6 3684292.7 3195163.7 2170713 3019694.9 3048147.4 4165902.9 2580073.2 1765166.7 2780900.6 3600195.8 1708123.4 1844209.6 2264241.8 2009710.7 3358042.4 1229237.7 1779849.8 3217648.7 192.9114_123.4 - - - - - 192.9114 123.4 4 192.9885_37 907334.2 0 0 0 808743.8 1160405.8 1239767.2 865944.3 1631084.4 1075977.5 1569555.1 1862406.7 1187044.1 1716909.6 3123034.3 2095230 1711792.4 2130563.6 1972297.2 3404267 3183564.9 3092929 2736052.9 2290861.5 5788383.9 0 3088182 6170481.9 4333008.7 1473256.8 1966548 2398753.9 551955.2 3110050.6 3241187.7 753187.7 1854589.5 6742051.3 2002869.6 1651730.9 1978326.2 2986540.3 3770373.7 2936719.6 1366183.9 3698436.2 4058821.7 1881967 2211772.8 1876106.5 0 0 0 0 1858481.1 2169399.3 1263998.9 1287224.3 3968272.9 1503604 3234311.3 884259.7 2908867 2687283.3 3438294.7 1760359.7 4583310.4 1187173.2 4891768.6 3001608.9 231447.6 5078428.1 3328527.5 7182048.1 0 0 2752077.2 3513040.4 2407448.7 2825098.9 1082993.9 2186865.4 1012465.9 1621743.9 2015821.6 3446403.7 1920846.6 1011690.7 1263739.8 1381374.9 3078601.7 770072.6 2718480.7 4777466.3 2467531.7 1759110.9 3617739.1 0 0 0 2584630.7 2418165.7 0 2216010.6 2622177.1 2162791.4 1848428.6 2783555.5 3467500.3 2258062.9 3648202.2 2136618.3 4720724.7 1892632.8 2198016.6 3727347.8 907440.1 793831.5 2990671.9 3294579.9 1615314.9 1106271.8 1941331 0 2582810.8 4528515.4 1563693.2 1961810.4 1592307.1 1647424.2 2106436.9 1735240.7 1782781.5 2546511 1882517 1132514.4 1569715.9 1134357.1 3216142.1 2694019 1332160.8 3789130 1445152 1109407 1431102.6 7891937.6 0 6563471.6 0 0 0 0 2251204.7 1150578.5 1491538.9 2064692.3 1750066.2 3050321 1569413.9 4105487.6 2622679.8 786998 1061909.9 2561908.5 1552476 566198.7 1424812.9 2564846.1 1161921.8 1553174.1 2151157.4 2336491.5 3325833.1 0 4286442.7 1548994.1 757808.2 5213512.9 3691973.4 3634313.7 1088192.4 1658669.3 2233504.4 1963660.9 2098947.2 2274521.3 5022615.7 1634251.6 3996278.4 4248939.7 1164888.2 2947653.6 1304229.5 2151679.3 5990485.9 3009505.2 0 2649768.4 0 0 0 0 1404867.1 1822184.4 2514372.3 1787002.7 1903117.4 918451.5 2629659.8 2977582.4 2746205.1 2930779 0 3819376.1 2877076.3 1881208 2981108.3 3134026.8 2984426.9 2315377.2 2112062.1 2722462.8 5033444.7 0 716770.6 2617316.7 3029270.5 1817098.6 1099252.1 2521683.2 3864706.5 7651261.8 2366149.4 1153838.9 968986.8 1737599 691945.2 1631972 0 1325931.4 2437617.3 3817933 1396234.4 0 0 4015438.3 0 192.9885_37 C17947 2-Phosphinomethylmalate;2-Phosphinomethylmalic acid M-H2O-H Unique NA 192.9885 37 4 193.024_41.6 0 5188276.2 91401743.4 96127141.5 0 0 969199.3 554988.9 2209670 0 0 2754452.8 1000609.5 1975090 1075400 1475263.1 1999130.5 1485223 0 1018704.9 753637.1 1021185 1158721.6 0 2024200.9 106698303.4 122849104.6 210716.4 241885.7 0 1281247 1957674.5 0 834050.7 1583486.2 0 0 1902653.8 924833.7 306244.3 2221662.1 1992093 991216.3 21134.4 0 1389206.5 1913784.9 2080226.5 49270646.2 53902982.4 14714414.2 13151599.3 126490518.1 122256625.5 554560.2 28947.1 106296 182717.4 231181.6 0 0 0 442521.7 183534.8 393268.9 101801.3 938727.2 398802.4 147862.3 359350 0 1273208 737800.1 808539.9 100912418.2 95765108.4 376619.4 669105.9 158384.4 438415.7 0 638021.7 231241.3 23019.6 0 93335.3 193819.2 0 0 86847.3 182682.6 0 351275 0 136309.2 0 0 70720902.9 64775514.1 12938655.5 15729601.5 102266587.2 103999321 1305842.8 1396417.4 1071952.3 330322.4 633110.3 524864.5 309367.9 822123.8 401591.9 595946.1 132865.7 109076.3 1104611 0 0 0 739919.8 0 43101.4 0 87138667.4 664395.2 0 365133.9 1057065.7 0 521089.3 0 223175.4 0 428401.5 396176.4 0 623199.6 332219.6 817978 243176.7 0 1101052.1 51584.9 62964.2 235781.8 772308.4 111212708.4 121987102 26356061.9 8872089.8 93513687.9 15160691.1 1625861.5 0 1034597.9 2052984.5 0 0 0 3565167.2 3498161.4 2790577.8 269300.9 0 463420.1 1646997.1 811702.9 1939208.4 1316029.5 1380591.1 2447836 2053317.1 1244301.3 125321144.5 36994149.1 1015949.9 3735735.8 2210362.3 783830.1 3418302.1 2415680.3 1981993.9 2484778.5 928707.2 2320709.7 1059314.6 5243173.4 1802828.8 2487189.9 2415238.8 3893048.3 1677485.7 2069036.2 796165.8 2887983.8 3156896.4 91247680.5 58126926.3 13851864.6 9522382.1 93763348.4 93562121.7 0 0 0 66158.7 1031739.4 0 208513.5 603658.3 1008829.1 796466.2 0 1405130.7 5158 68615.1 272684.6 0 0 0 0 409485.1 119712701.2 127016142 275913.4 11489.7 217936.3 274562.8 0 117399.3 854460.3 0 0 0 0 0 128691 0 0 0 0 0 68200.6 52299422.6 51281116.3 3327820.9 0 193.024_41.6 - - - - - 193.024 41.6 4 193.0354_151.5 617957.7 580640.4 404097.3 620596.5 485073.9 755546.5 566704.9 721462.2 692950.2 771656.9 899003 302297.8 1234170.9 987518 1253144.8 1072335 1317118.9 920649 1300097.3 973020.7 1024856.6 761434.1 1636534.5 1029394.2 547290.6 693617.1 539709.8 616791.3 446724.8 1165614.8 2223650.6 1559629.4 1482646.4 442949.9 751377.1 1663970 1020219.2 1966039.2 1921148.2 938350.7 708304.2 1176447 454530.7 496446.7 682863.6 602723.1 420005.3 744287 1210165.8 1120485.6 940098.4 775989.5 570024.1 835419.9 838432.9 383695.8 1164493.4 1730031.5 780864.7 887633.9 1663450 1229694.8 687531.4 1643375 1833779.2 1738809.3 1164496.5 604805.3 443571.1 1508732 538195.8 1260175.7 1586990.3 1627060.4 830185.2 879927.8 1633504.5 1469220.6 1298649.8 557461.7 1254221.9 270845.9 1043300.4 721915.7 729806.6 601304.8 252645.1 0 659829.8 524824.5 616171.4 1132972 692871.2 605686.7 533596.2 497415.1 908386.6 750526.3 695867.4 748946.1 1332192.1 1023627.8 675472.2 919135.1 1373813 1193630.3 1165350.2 1450339 802117.3 677934.1 328689.4 699602.5 710372.1 585709.3 1636427.4 684940.3 455446.1 1279155 807983 569299.6 2736058.5 811814 1082887 1282465.6 631003.4 1049176 1002435.7 1864224.5 941849.7 1250756 1160662.7 431925.3 778064.5 388947.4 503784 474025.5 612854.4 913807.4 1038632.8 940118.8 824557.4 302591.9 787802.6 969566.5 811156.8 752282.9 831302.3 1301821.5 854233 866727.5 55160.6 1043836.8 894626.9 810576 441432.9 656259.6 594930.1 907724.6 1425400.7 1322059.6 986597.1 272733.5 1116560.7 474566.6 1024225.6 670560.2 1080245.8 230992.1 1498403 1350704.6 1244475.3 1175798.3 500377.7 1504006.1 1544378.3 828886.3 1721962.7 791582.7 1323425.4 644624.7 937293.5 933389.9 279377 535371 2204658.1 743027 633277.6 1291117.5 1186152.4 404200.7 1069460 1041359.3 672865.1 1098271 528328.2 694167.4 1259101.3 1073941.7 1033151.3 1239959.1 1187374.8 995188 959442.9 752588 896878.3 1854578 650732.3 1042339.8 873753.4 2575346.4 831307 853007 803596.5 773809 1189352 921667.8 588641.7 1040232.6 1789156.2 659132.7 891595.9 834151.9 895681.1 641871.7 528738.4 1341862.6 981103.5 1005424.6 682998.9 212137.7 1375951.3 694075.3 620941.7 1234259.1 1116435.5 802478.5 123441.5 226429.5 1706441.2 352470.5 799948 698844.9 1021925.8 994680.2 823427.5 659121.8 966922 193.0354_151.5 C00191;C00333;C00558;C00618;C00905;C01062;C02024;C03342;C06472;C06473;C06477;C08348;C08350;C15673;C16245;C19137;C20248 D-Glucuronate;Glucuronic acid;Glucuronate;D-Galacturonate;D-Galacturonic acid;D-Tagaturonate;D-Tagaturonic acid;3-Dehydro-L-gulonate;D-Fructuronate;D-Fructuronic acid;5-Dehydro-D-gluconate;5-Dehydrogluconate;D-Mannuronate;D-Mannuronic acid;2-Dehydro-D-galactonate;L-Iduronic acid;2-Keto-D-gluconic acid;2-Dehydro-D-gluconate;2-Dehydro-D-gluconic acid;alpha-D-arabino-2-Hexulosonic acid;L-Guluronic acid;Galacturonic acid;beta-D-Glucopyranuronic acid;beta-D-Glucuronic acid;2-Dehydro-L-idonate;2-Dehydro-L-idonic acid;L-Sorbosonate;L-Sorbosonic acid;2-Keto-L-gulonate;2-Keto-L-gulonic acid;L-xylo-Hex-2-ulosonic acid;L-Ketoidonate;L-Ketoidonic acid;D-Glucuronic acid;Bisthiosemi;7-Carboxy-7-carbaguanine;7-Carboxy-7-deazaguanine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;NA;NA;InChIKey=WTAHRPBPWHCMHW-LWKDLAHASA-N;NA;InChIKey=IZSRJDGCGRAUAR-UHFFFAOYSA-N;NA;NA;InChIKey=IAJILQKETJEXLJ-LECHCGJUSA-N;NA;NA;InChIKey=IAJILQKETJEXLJ-RSJOWCBRSA-N;NA;InChIKey=VBUYCZFBVCCYFD-UHFFFAOYSA-N;NA;NA;NA 193.0354 151.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 193.0739_97.4 0 0 0 0 0 66132.1 0 47897 125243.1 106666.8 59243.9 71254.3 56180 58526.2 58370.5 0 0 51147.7 61823.6 82433 95606.6 60794.4 98320.3 0 51392.9 0 0 67242.8 58933.8 58691.3 0 0 87774.2 84476.4 57147.4 85176.1 46973.7 46506.3 171707.3 57283.9 87767.6 78793.4 55319.5 69629.6 122311.9 90070.9 845081.9 55606.4 0 0 0 0 0 0 101242.8 0 284854.6 39307.6 155754.9 5955.5 0 29997.6 0 79375.6 0 96173 0 64632.8 138670.4 289130.6 0 34818.8 0 2170.8 0 0 47544 20745.8 305721.6 37560.1 105627.5 21321 46771.3 511246.8 118708.9 0 121887.7 32585.8 61677.8 230553 56565.7 95374.5 0 38063.9 0 0 0 3966.3 3032.9 0 0 0 174971.4 83600.4 102969 104575.2 249386.6 0 215840.7 43114.8 36150.8 9628.2 62661.3 0 153284.3 0 87384.9 103509.2 0 216478.7 0 110170.9 0 0 154651.8 46397.4 135265.7 46238.8 101620.1 0 0 280451.9 51473.4 22120 0 267208.4 144777.8 87426.4 101679.4 172942.3 35419.2 14201.2 0 9743.2 103204.8 147108.4 0 0 0 0 0 0 66105.9 129241.3 635276.8 29301.6 15577.9 23677.2 49099.2 0 44032.1 0 36595 91010.7 50664.3 127740.1 255599 54138.1 0 8538.8 62060.4 0 47961.9 0 0 0 96612.2 0 50156.1 0 0 0 9069 0 66486.4 0 194586.7 0 61563.3 37486.4 0 0 79991 48043.5 156218.2 0 0 0 0 26109.2 0 0 0 0 145621.1 79619.2 58725.7 110505.2 262658.9 0 37185.1 116401.3 124861.2 0 0 103785.8 327591.2 87220.1 0 28898.8 54792.4 74759.1 0 0 0 0 48527.6 0 0 0 70761.4 0 0 0 67477.2 116372.7 0 0 0 68091.4 0 0 38780 0 0 0 0 193.0739_97.4 C07481 Caffeine;137-Trimethylxanthine M-H Unique InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 193.0739 97.4 3 193.087_136.8 338643.1 192524.3 214464.7 194565.5 68955.5 228120 167492 345192.6 153377.5 296656.4 199546.9 154620.9 347900.5 280012.7 222264.8 245136.2 138039 176239.1 275072 119923.6 188476 114102.6 288610.2 104881.9 122733.5 208487.2 206176.7 436023.2 230443.3 310827.6 212214.1 463870.9 359416.6 203088.2 302953.9 117065.5 153568.2 182665.6 172002.8 187151.4 235223.8 134912 129481.7 199151.5 165179.3 128507.5 261648.3 110149.5 228669.2 301272.9 269138.1 291940.5 182120.3 232636.3 252238.9 134758.4 152806.2 103787.8 161902.3 205825.1 231239.1 78703.1 107974 152024 234635.4 75017.9 210928.1 73825.7 105730.4 231638.4 276022.3 182264.8 253515.1 210149.6 306577.6 279642.9 270101.8 221740.8 300947.3 224238.4 237689.9 369608.6 207719.2 178551.6 213382.8 216061.9 183273.8 183234.3 238761.5 160359.4 323995.9 218056.9 133441.9 229936.2 309289.7 205203.1 578923.4 227348.1 317484.7 142020.2 185537.5 250800.3 196273.3 290028.1 186752.9 105431.1 264241.3 173862.7 139625.5 231768.1 294805.7 244094.1 228276 311070.6 223829.8 142703.6 133935.1 235295.5 176307.4 186037.4 580618.1 237852.1 196961.9 289076.6 184513.6 181264.6 265114.7 157644.6 353838 215508.8 139336 243642.9 162349.1 173098.2 172181.6 212143.4 210868.3 70141.1 237081.7 204906.5 292579.1 222688.5 294921.7 469047.9 211616.4 148209.7 221715.5 201913.9 195193.2 161891.1 243402 226379.5 92200.9 142167.8 284938.4 157674.9 182451.9 179310.4 235659 250593 166501.8 136197.2 151194 141905.7 259777.5 219914.3 159265.5 520958.4 338148.8 213421.3 156143.4 119937.5 273786.8 177099.6 223741.4 191092.3 206517.8 185145.7 168662.7 177652.4 245012.4 157073.2 236440.2 278687.3 503699.2 149526.3 270381.4 124936.7 285376.8 121218.4 264134.4 219598.2 173113.3 397964.2 248255.8 266252 206941.8 221106.6 234890.7 183123.7 220325.8 219720.3 163782.5 241645.9 196339.7 164923.4 213577.3 164095.7 168984.5 149914.2 467362.4 672668.5 260082 231711.1 224389.1 218458.3 184711 178332.5 226258.7 192713.3 141247.7 171456.5 155361.9 193198.7 166999.1 189265.5 330316.6 199483.9 203353.6 274957.8 167678.5 222075.8 265668.5 182204.8 229796.2 183818.6 416988.6 190508.4 199750.1 191511.9 188585.2 241916 191169.2 163255.3 174791 228960.9 158728.2 193.087_136.8 C17497;C20342 Zingerone;Zingiberone;Vanillylacetone;0-Paradol;Isobutylparaben;Isobutyl parahydroxybenzoate M-H;M-H Multiple InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N;NA 193.087 136.8 3;3 193.087_48.4 687902.6 1716726.8 1777617.9 1717259 308731.6 411522 834775.8 492366.7 423601.7 1154763.8 766175.6 249144.3 1267519 825974.3 317253.7 508096.5 182383.3 531206.8 866064 381990.4 1080237 343041.7 532963.4 678359.4 655346.7 1608764.8 1743138.5 816823.2 420679.2 929465.5 343800.6 790795.7 545830.8 2615634.8 950967.5 900447.8 501952.3 617031.1 884037.9 1553437.5 306508.2 490093.6 491291.1 836498.7 1066196.1 484906.6 512925.1 578169.4 1900453.8 1233213.3 2126137.1 2104353.8 1626350.4 1707095.3 1028534.3 562172.2 317734.5 511988.8 427086.8 609165.3 649234 558577 518745.9 1140883.5 894093.7 535655.1 835321.2 551779.8 414606.6 539317.8 259028.2 614305.8 1106958.6 489101.8 1883425.2 1901473 578451.3 832956.8 160196.5 495392.7 2301752 428854.4 727683.6 551703.4 818061 867448.2 494331.3 806422.3 351170.4 532376.6 805325.8 2267923.1 859443.2 447681.1 744184.8 710267.3 484130.2 1800268.1 1407509.7 1501850.2 2029796.4 1750423.9 1980128.4 597418.9 1679579.6 1287773.5 487563 748087.6 546916.6 600378 399417.8 1279825.8 508294.7 556672.6 732832.5 505217.5 598637 996697.9 1706877.8 700520.9 1169191.9 972885.2 411717 1852388.4 1226629.2 651524.9 201072.8 351634.7 660376.2 482348.2 998585.6 495097.3 952146.1 1326772.1 1215710.3 212428.2 548122.9 146125.9 895247.7 381405.4 316603.5 688662.8 625114.6 567441.3 482300.5 484987.3 714277.2 1459060.4 2193989.8 811292.9 1757101.8 769965.2 650600.9 1785888.2 1065047.7 309622.6 411736.2 650508.7 544359 173012.8 559607.8 756168.2 469536.6 485706 3379152.1 1149062.7 651786.9 1276593.9 708217.3 580757.8 1034038.2 626010.1 578565.3 1107208.6 980441.8 918520.7 795111.8 572226.4 311352.7 1229499.5 471794.7 1076742.4 1328802.5 484413.7 694587.8 352916.9 1374536.4 731623.7 548267.9 222902.9 871704.6 521185.8 838876 337937.5 867505.4 925116.1 1701702.8 1223583.9 1332743.1 1305889.1 1327287.6 2150263.6 377337.7 304370.4 371619.1 569256.5 2157179.9 548580.2 602710.3 1617132.5 1113062.8 832957.2 845615.8 554780.8 356554.4 1233014.5 675678 300297.3 1386868 419607.5 335649.4 1804059.6 1273670.7 1472711.6 186294.5 448620.4 907646.5 730582 442924.8 1113800.1 487118.4 481324.7 2066564 404523.4 431792.1 764382.6 533474.6 561508.9 1926046 407008.9 1073308.3 501393.8 302596.4 1134647.7 665979.6 919600.9 813998.6 193.087_48.4 C17497;C20342 Zingerone;Zingiberone;Vanillylacetone;0-Paradol;Isobutylparaben;Isobutyl parahydroxybenzoate M-H;M-H Multiple InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N;NA 193.087 48.4 3;3 193.1234_95.6 3847354 4290431.6 5185763.3 5045016.9 5252181.1 16358578.7 7385007.5 5406605.9 25399555.7 21761558 10173783.3 12158458.6 6731218.7 4521695.1 9151595.3 5632808.1 3723751 7558921.8 12117082.5 11175139.4 17346869.4 11086872.8 7261812.1 7243397.4 7738320.2 6565442.1 6500907.7 10337531.3 11507356.5 9618941.6 4700355.3 6463487.6 18588830.6 16400149.5 6766248.5 15965850.6 7525628.2 7494189.7 5855806.2 9705693 16786287 14390203.4 9491157.4 11722388.8 23383364.7 19886582.2 7217466.8 5035767.5 6345114.1 6109975.7 6142263 5208066.5 5850371.9 5878269.1 15569659.9 3567419.1 6399307.6 6278944.3 18945673.8 8684094.8 4719227.1 8613218.7 3060519.7 15136095.3 5207730.1 19133480.1 6356434.7 12425182.2 19755691.4 28140340.9 6828665.2 12137769.6 10553010.6 7658659.5 6186500.6 5869600.6 10382607.2 11510222.3 4921812 10915321.5 16781702.9 10483277.6 12987965.3 5447468.3 15991129.6 5802444.8 14815891.5 9765100.8 9803964.6 22777247.9 10777195.3 15612114.5 8485941.7 7260881.4 5735113.5 5150338.8 8154786.6 5376230.7 5312952.5 5328725.4 5109973.3 5472500.8 5427371.5 11365075.2 14987851.3 13467801.5 19873423.9 2708206.8 15240533 9147091.3 11002676.3 8250962.1 12293161.3 5582808.8 16842433.2 7786029.4 15292123.7 11949007.9 2916590.5 17709926.6 3069437 14716450.7 8326007.2 5526546 11843419.2 12936167.9 6312705 6873001.1 12634689.5 7658263.9 3192589.6 25139840.6 11553478.6 9505338.9 3008946.3 23027231.6 16561919.8 4364910.4 16894053.1 13958627.9 9944782.4 9394652 3154897.4 6621663 12090200.2 13474593.4 7211399 6973690.4 5453414.1 6608887.2 7462119.2 6312876 10234048 7485183.7 33624348.9 8659965.7 8554096 7421344 6853634.2 7066940.4 9852987.6 7214397.8 8739661.6 16160183.2 12372291.9 10342459.8 26786078.6 11803093.5 6097587.5 8232395.5 14184392.9 5523434.2 9605421.7 6919104.5 6191785.1 6963464 9555746.2 6758456.7 12456684.2 7111166.3 6628335.9 7696763.5 11537674.8 6706588.7 10480281.5 5946604 23199102.9 5615865.2 10556102.8 9000692.2 6183478.3 5760369.1 12579036.6 10594997.9 20328191 6402615.5 9277404.9 6556799.1 6599921.1 5470507.5 5722401.3 5784609.6 9406681.5 10114774.4 13282400.1 9941516.6 12420851.1 11712673.9 24104406.6 12362202.1 12703537.4 13328900.5 15414337.9 6156881.7 10511234.2 14586613.6 29529398.1 16108517.1 4205469.8 13899497.6 14469284.7 13658753.4 5838072.8 5475444.8 8036475.7 4591363.7 12047326.2 9143368.1 6929880 2382436.3 16472903.7 2268074.4 5513257.1 6383790.2 3040525.1 13962578.9 9808738.6 4927506.4 16429692.4 11130614 5224991.4 6727077.4 12084607.7 5746765.3 5573058.7 5759813.3 4871028.3 193.1234_95.6 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M-H;M-H;M-H Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 193.1234 95.6 2;2;2 193.1598_167.4 0 0 0 0 0 54801.9 0 0 81684.2 181055.2 122791.3 0 0 0 0 0 0 144788.8 274303.7 78247.4 116146.7 132856.7 0 109080.7 65467.8 0 369810.8 0 131607 0 0 451171.4 48602.2 0 60254.1 0 109598.8 51750.7 355711.8 74821.3 0 0 122698.3 0 106106.8 0 2408210.8 183512.4 0 0 0 0 0 0 0 50414.9 0 53296.6 1878062.2 0 0 0 33312.1 0 0 0 0 0 0 0 0 56170.5 71120.7 62209.8 0 0 0 24200.1 535266 45501.5 0 324272.4 0 0 0 0 23729.1 0 0 0 0 0 0 0 0 354566.5 38159.6 0 0 0 0 290766.4 0 0 70427 0 42225.2 77476.3 60003.4 70968.3 143582.2 0 69082.5 0 107723.3 0 75059.1 0 274431.6 0 0 77836.1 2254559.7 0 107220.1 79759.6 0 0 0 0 311531.3 52402.2 0 0 48469 0 0 0 386238 0 221031.3 74050.3 0 0 388596.2 53396.8 0 0 0 0 0 0 0 0 0 0 0 0 0 36819.9 916912.8 0 0 0 25963.3 115491.7 0 6450.2 46430.9 0 0 51730.5 0 0 0 0 0 235278.9 50696.4 208705 77682.4 3566.2 0 260386.3 20135.3 0 148945.8 415928.6 0 0 0 1928688.2 30611.8 0 207487.6 0 0 0 0 0 0 0 32348.9 20632 0 240582.2 0 0 0 0 0 0 0 0 0 0 0 0 53232.4 0 0 0 0 1482783.3 0 71948.1 0 0 0 0 30689.4 522295.8 163005.8 196273.9 0 0 0 0 0 0 0 11621.9 0 0 0 0 0 193.1598_167.4 C03527 Oxidized Latia luciferin M-H Unique InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 193.1598 167.4 3 193.1724_93.4 0 0 0 0 145268.1 80233 0 467902.7 349220.4 240032.4 0 76477.6 0 0 0 0 0 0 48499.3 112890.4 162239.7 0 0 643347.6 0 0 0 3228.9 0 0 0 266503.4 142805.2 152757.9 0 71613.9 0 981416.1 602505.2 1252.1 118369 95813.3 181.7 39306.5 286774.1 183123.5 0 0 0 0 0 0 360175.1 0 71924.7 0 0 33364.1 81467.8 39402.6 0 0 0 72476.6 0 70044.8 59547.5 60806.1 88345.2 108015.6 0 57178.1 62068.4 0 0 0 49148.5 50629.4 0 49023.7 80655.3 52082.2 58698.3 0 72365.4 2428344.6 73326.8 0 51741.9 105354.4 45408.1 73896.9 45304.3 43359.6 0 0 43296.3 0 33194.4 0 0 1050968 0 0 84010 92215.3 275482.9 0 157882.5 25707.7 54397.1 0 92686.3 0 163298.3 0 158218.6 51645.5 0 148345.7 0 121171.5 0 0 53435.7 72732.1 0 0 63796.2 149887.6 0 312022.1 29187.5 0 0 260179.1 174681.8 0 156485.2 135526.6 68102.9 31429 0 0 67760.3 138299.5 0 0 0 0 0 0 29380 0 1019412.3 4093.1 0 0 0 0 1174.4 0 0 156524.6 63294 106508 365082.2 46884.2 0 575058.4 0 0 0 0 0 0 0 0 8600.5 0 0 0 73835.1 0 0 0 286902.3 0 0 0 0 0 40099.5 0 230866.7 0 0 0 0 0 12043.7 0 62924 43978.7 0 136313.5 0 0 329656.2 0 99301.4 0 160770.5 0 0 153230.3 0 211243.6 0 125504.2 0 92844.2 0 0 0 0 0 42163.4 0 0 177612.3 0 0 386216.4 0 115227.3 66136.6 0 0 117877.7 0 0 105384.6 0 0 0 0 193.1724_93.4 - - - - - 193.1724 93.4 4 193.8155_28.9 9487508.8 23880494.7 22821619.9 20492048.4 6018539.8 5301429 6602659.3 5884041.7 6084528.1 6393878.1 6901299.7 5869470.1 6049001.2 5714909.6 6272293.6 5764920.5 5147313.3 5345075 5996160.1 5660967 5866858.9 5396830.7 5829866.3 5294102.7 5288822.4 17719334 14728795.5 5246681.4 4724769.9 5986508 5027533.3 5464730.5 5727843.8 5220273.7 5817259.3 5459114.8 5384135.9 4918289.6 5549173.8 5517278.4 4771871 4968965 4850745.6 4829527.6 5303570.7 5062158.1 4902134.6 5122414.3 15112968.5 14213755.7 16034030.7 14771397.5 3256033.8 2568153.6 6176425 7817676.6 5957085.5 7560836 6904873.2 7809675.8 5114104.8 6103022.4 7044304.4 7852075.9 5290042.2 4205265.9 6791000.3 7432499.7 6693721.7 6279498.9 6625595.3 6856127.4 6121536.9 7420920.8 13364522.4 7322418.5 4754425.4 5490987.4 5529860 6630232.9 8434465.6 6128080.9 7991368.2 6754867 6083979.3 7045445.3 7402949.7 6709939.2 7602462.4 4968698.8 7130760 7554694.7 7073288.1 5010470.8 4863499.8 5915979.5 5777710.7 34093615 13608875.8 8591206.7 7685648.8 9707408.7 13285352.4 6340977.9 3592915.4 5439400 5749551.4 7266796.8 3957807.1 7426295.9 7550300.1 6798569.2 7246157.3 6320287.4 5035513 6933453.7 5670569.2 7019579.9 6961611.2 5603011.8 5874046.4 5348702.4 6598601.7 19717661.5 5430397 5839339.9 6049053.2 5704139.8 5777100.2 5783321.3 6354043.5 6083530.3 6219064 6525875.6 5345373.8 8275012.5 8228332.4 11856118.7 5094170.8 7029194.8 6326089.2 6461707.6 6574875 7336424 7437121.2 9811364.4 30990049.4 14045597 4071081.8 4726040.2 14248707.4 9325804.4 10760864.5 5674888 13481439.2 6032272.1 4657615.8 4384645.2 8199716.2 657344.1 7638896 8541479.3 6105304.8 6079257 9158065 6381198.1 6641269.4 4984243 7626767.9 5642450.6 6063009.6 7188133.3 3990554.3 6366497.4 8034424.7 5374048.8 8554385.2 7495285.1 7391270 8233003.8 5392221.5 4179096.4 5482861 9380768.2 7623795.3 7619262.3 8115469.1 10813912.7 7784371.7 6100635.3 7176680.8 4284400 7356793.1 4581673.1 5237643.4 6154530.8 24005498.8 19886992.6 1921467.4 3139291.9 5674750.5 7694746.9 4459603.5 7672344 5934885.1 9275923.2 10639109.5 6132781.9 7228247.5 7640168.7 6569832.7 7618061.6 12390729.8 8485038.4 5685421.1 10723064.3 8120858.3 12343221.6 5034377.3 6816050.4 9504799.6 7506349.3 3408872.6 1454298.5 11316073.1 11923099.5 14695184.1 12132934.5 6524302.3 7867395.3 8961986.2 9573151.8 6711565.3 6033333.2 9643777.1 3595521.6 3094129.2 6766498.7 6546009.3 2642079 4633019.7 7237427.5 9576460.2 14451397.4 6993624.6 380537.2 4835800.9 193.8155_28.9 - - - - - 193.8155 28.9 4 193.9771_19.2 0 0 0 112892.7 0 115163.3 0 0 0 0 0 0 0 129533.9 0 0 0 0 0 0 0 0 0 215614.7 0 0 0 0 142633.1 0 0 0 0 0 0 0 124001.9 0 0 123693.4 0 159563.8 0 134562.5 0 0 0 0 0 0 0 0 0 0 0 0 0 62520.3 0 80180.7 0 0 72987.8 0 119207.7 801661.9 0 88161.2 0 0 229034.7 0 0 90961.8 0 0 0 87078 88620.6 85548.1 0 128907.3 0 0 103295.3 84596.5 0 0 77472.7 0 111237.2 0 0 0 0 0 0 0 0 0 0 0 0 0 58813.6 59579.1 0 0 0 0 57557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82746.8 0 147716.9 65911.3 0 1752088.9 0 0 0 0 0 0 59560.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124696.2 108119.5 0 0 0 0 0 0 130277.4 0 70216.8 0 395669.5 0 0 0 0 0 0 0 111073.1 0 77827.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128010.3 0 0 131412.6 193930.5 0 0 0 152591.8 0 0 150007.7 0 0 0 151863.5 0 0 198502.9 0 0 0 0 99241.4 0 0 0 0 0 110533.3 0 0 0 0 0 0 0 156478.4 137122 0 0 0 0 0 193.9771_19.2 - - - - - 193.9771 19.2 4 193.9791_25.4 14598876.1 8711271.4 13173667.5 13699017.3 15126195.8 13818221.3 31870110 16329439.5 27778035.7 20048095.6 23483232.3 17709431.3 28433087.9 20199815.3 19209827.7 29595087.2 22474875.4 22551557.9 22968097.9 24982238.8 24374536.4 18233547.7 29894240.1 23323157.2 18547585 14383055.7 15710073.7 19094254.6 10684778.7 16597193.2 20261072.1 28960997 29267205.2 28703648.7 20889277.8 24929192.2 25486047.7 28794757.6 20238129.7 26016074.3 24936733.6 23957627.8 27222568.1 22030006.7 20276772.5 19862985.9 18223252.2 17649425.4 10065179.4 17988735.2 10577904.8 6270735.8 12694048.3 6834895.4 17597052.3 25732681.8 21799311.2 23441309.2 18369494.2 28622459 20140845.7 20753254.9 18075901.1 25129295.5 20155126.2 20500621 25271860.8 23962716.2 20457157.3 22187129.9 28033835.4 28412389.8 28001849.8 23947925.6 6320802.7 6221791.1 22586804.9 22453455.8 24585898.1 16327023.3 23215552.2 21084512.5 23031098.2 25362831.9 25175625.3 21879110.9 25725299.4 23769724 17388968 21274516.6 25495650.7 26557850.9 21496095.1 22732671.6 21775115.9 26851765.8 20205857.9 15769469.1 11663331.1 6849407.6 5892097.3 10339610.2 11298089.3 19295392.6 17684269.5 17600072.2 20440000.6 16875187.3 20431630.4 20078881.2 22480464.5 28556797.8 23761199.7 28305472.9 18670156.5 21354126.4 22948106.1 24943625 26393577.9 26324146.5 25540673.6 21399222.1 22192823.9 10901821.9 27183750.6 26125536.4 18620264.8 21481301.8 26874806.4 18068541.5 29908843.8 25360861.6 18301899.3 21275761.7 28141856.1 18643977.3 20205625.8 0 17035130.3 23011938 23935389.5 26948947.3 17911481.1 25499428.2 26925090.6 16553783.8 11181486.6 10014161.3 4984713.2 7958875.7 10509857.7 22814334.8 21422916.5 26330342 16981350.4 27658003.7 23586602.6 29619149.1 23541037.7 18018582.2 22249775.7 19345456.1 28431518.7 28962526.4 26772810.5 23521397.7 23907562 23954405.5 20484792.8 26964287.8 15685504.9 22282079.5 14452348.5 10620887.9 20068052.3 28402211.4 23620871.9 16043672.2 30295495.2 17578192.4 22247972.1 14832959.7 23507041.1 15831529.3 23436256.2 17167202.2 20199960 29178469.7 24120157.9 29295892.8 19446680.3 24629106.4 16701266.4 18139517 17890479.1 15625631.2 19149830.8 15656822.8 5167041.7 4796656 10323225.6 13773792.1 19962841.3 28895652.7 17338047.3 29555735.9 21765971 22736394 19478167.1 25227542.7 24160834.5 24983513.8 23827577.2 25655173.2 17184513.8 22228070.9 21068134.6 17861367.9 21684137.3 19080269.9 23841664.2 25506916.3 3967270.4 6088777.8 26582948.6 19610025.4 27711288 23956163.2 26901027.7 24693063.1 21549733.2 24484138.1 22107451.6 18082920.5 0 18887537.4 17559073.8 20989329.5 16700746.9 25866001.9 22905615.2 22845649 30119790.5 19591235.3 19969405.8 13890081.3 18954025.2 193.9791_25.4 - - - - - 193.9791 25.4 4 194.028_30.4 0 0 2264828.1 5301912.2 0 0 0 0 0 0 0 0 625725.3 0 0 0 0 0 0 0 0 0 0 0 0 4444054.9 6698876.6 0 0 264868.1 0 0 0 0 0 0 0 0 0 0 142881.1 0 0 0 591251.2 0 0 0 2178519 3111621.8 59127.7 0 8024405.3 7788179 0 0 244381.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5326097.1 6918579.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3847991.1 3498712.5 2156606.7 12117725.5 5128856.3 4918337.8 400640.4 0 0 763218.2 1259583 1208272.1 785895.5 0 1033395.5 0 0 417935.5 0 298925.5 0 689846.3 0 0 0 0 4759698.3 262436.7 0 0 0 0 804319.9 337772 0 275619.8 0 0 0 248021 0 253818.7 0 0 0 0 0 0 0 5724510.8 6883382 5511450.4 0 6033314.2 2426830 0 0 0 535977.2 534292.7 0 0 559827.2 0 0 529778.7 703726.8 0 0 521920.8 0 0 0 0 0 0 4719051.3 5284300.2 0 0 0 0 0 0 0 512659.7 0 0 0 0 0 0 539362.9 0 0 0 0 0 0 4441717.7 5750312.3 0 0 4928426.6 4778273.6 0 0 308397.9 0 0 0 0 0 227624.8 0 0 0 0 0 0 0 0 0 0 0 8124107.6 7886336.5 0 0 0 0 307935 288296.8 0 0 0 0 0 0 0 0 6547846.4 0 0 0 0 3145746.6 2932193.7 0 0 194.028_30.4 C20684 O-Carbamoyladenylate M-2H Unique NA 194.028 30.4 2 194.0458_33.4 29343755.4 3072718.7 15282881.8 16881539.3 1115401.7 1128059 4224360.8 936912.4 1645678.7 3949631.1 5885364.9 1394300.7 958034.3 4719742.2 9535341.2 2346027.6 483141.6 2916227.4 1609482.6 1886655.1 929248.8 2947000 3279819.4 1060026.1 2331094.4 14467675.4 16824648.7 1811461 4623696.2 6584733 1010928.4 1683658.9 4196434.3 1041105.2 5841873.3 2866174.8 1197724.2 1681142.5 0 0 626777.5 496906.9 10111845.1 1753192.5 3626419.2 1617438.7 847735.8 1675895 14558169.2 14705513.9 2724358.8 4013465.7 12511313.1 12825226.8 535263 8823323.9 5803981.7 7851632.2 2247613.7 3775743.4 885147.7 1569299.1 7079722.2 834014.6 471114.2 5290926.5 4600033.4 1618739.9 1169065.8 1207431.3 1566554.7 539020.8 18694643.1 3787799.2 14144351.5 13256577.8 2924269.3 16980746.7 3624785 645975.6 1389003.2 703870.5 1781747.5 0 0 5433059.3 465551.1 430704.6 4330533.1 321343.8 1999962.4 1529248 2420266.7 4258263.9 0 2266400.5 2718237.3 20062214.4 19635951.9 1519392.3 4068745.1 14703869.1 16209301.2 6998655.3 0 0 5290701.5 1844988.5 2093495.3 6313358.7 1135888.8 6648924.9 1409183.2 2568058.1 1179956.3 2617443.3 10180891.5 1516532 1923766.4 3697274.1 3193244.5 1242598 2176281.7 17003660.4 3068126 1028263.6 2193027.7 1808367.7 1214320.3 4658907.1 1468579.7 2476417.3 3093862.2 7021125.5 1883748.6 3248707.4 2455863.7 2450338.1 3317544.5 2107861.1 1518245.7 2314984.1 3815926.3 1402359.7 1565472.4 2055421.3 26010843.8 28501605.7 3467466.9 2425513.9 20032365.8 9914480.8 1737963.4 562857.1 2853354.8 3510651.8 299489.4 0 696324 2719918.5 1166829.7 860677.3 1074144.6 1707979.9 1126972.3 10643131.7 2430786.1 12698089 1103089.4 716800.1 1354143.3 812923.5 587935.6 16821514.2 13298933.4 0 578150.2 3832913.8 1984377.7 7457905.3 1481626.9 11910436.8 12434175 0 2465622.6 3941886.6 1045802.7 736426.5 1620198 5508291.8 1591344.2 3412614.2 935807 3517166.4 1388111.7 4622279.5 26953649.5 17530521.1 2600149 2064252.9 14483532.1 14705452.9 1124104.1 7136645 1976343.4 929882.7 1467224.7 1267591.7 1366822.5 1623736.5 1754506.7 1699046.7 9974497.3 1703475.9 3984404.1 1086230.8 1071810.3 4068304 6756626.7 1314716.3 1426540.7 2333880.1 12216523 12757845 7024228.9 1173060.9 1021337.7 3353073.5 2490590.1 2726557.4 3761913.1 2708830.9 5796141.5 3079040.2 1358177.7 1254925.6 7984334.1 1302024.6 1546573.4 1734405.2 1235075.9 1648854.9 0 14834743.4 16184713.6 3104923.7 33489418.6 194.0458_33.4 C00822;C04274;C05604;C07588;C19631 Dopaquinone;12-Epoxy-3-(p-Nitrophenoxy)propane;EPNP;2-Carboxy-23-dihydro-56-dihydroxyindole;Leucodopachrome;cyclo-Dopa;Salicyluric acid;Salicylurate;N-(2-Hydroxybenzoyl)-glycine;6-Hydroxy-3-succinoylpyridine;4-(6-Hydroxypyridin-3-yl)-4-oxobutanoate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N;NA;InChIKey=JDWYRSDDJVCWPB-LURJTMIESA-N;InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N;NA 194.0458 33.4 3;3;3;3;3 194.0823_172.7 2076985.9 2099908.6 2051402.2 2165365.6 2240654.3 2307799.6 2156000.4 2278668.5 2325788.3 2321237.8 2267500.3 2284861.2 2169389.4 2142610.1 2190748.2 2320274.7 2248041.6 2421642.6 2363679.7 2305351.4 2193158.3 2254379.1 2195848.8 2262854.9 2306972.9 2151687.7 2138404.8 2232851.5 2417373 2471944.4 2262524.7 2330803.3 2280969 2246330.2 2256300.9 2334621.7 2228121.6 2513008.7 2360942.2 2382203.1 2329046 2414633.4 2427797.7 2404546.7 2449821.6 2367903.6 2490798.3 2478774.7 2318043.5 2447034.4 2362646 2187086.4 2078951.2 2033893.4 2218440 2246083.3 2265982.4 2191967.5 2129447 2200519 2193811 2255414.9 2293929.1 2331405.5 2278409.8 2384176.9 2345278.4 2337994.5 2320048.2 2332656 2773724.3 2349255.1 2304181.2 2310921.7 2157140 2199275 2316929.7 2265540.1 2319170.3 2323877.8 2332107.5 2306347.4 2380553 2328736.1 2363163.3 2331033 2406085.2 2370881.3 2422111.8 2401747 2433250.6 2467051.3 2395406.3 2391439.8 2343669.5 2334572.3 2425490.3 2237047.1 2229301.5 2215201.9 2186741.8 2067064.9 2076318.3 2223973 2261262.3 2234606.7 2285321.3 2333454 2358443.4 2359393.3 2357515.2 2472361.3 2454635.8 2786435.2 2387478.6 2374733.5 2271538.3 2335045.1 2331390.7 2241290 2288814.3 2264920.9 2328913.8 2174274.9 2333004.2 2333726.5 2299976.6 2230868.6 2174442.3 2289563.7 2190684.7 2407961.3 2295952.1 2315421.8 2408806.2 2523140.8 2377551.3 2319859.1 2266284 2191723.3 2329293.2 2376482 2322902.3 2321724.4 2360809.1 2394142.3 2325187.5 2291111.7 2309840.2 2254531.9 2287939.6 2300669.6 2229828.4 2216395.7 2162832 2266148.6 2198224.1 2114829.4 2101310.7 2223490.4 2319643.6 2345350.4 2203016.9 2274796.2 2358727.4 2281745 2295971.9 2272651.5 2246259.7 2307441.9 2172659.4 2270444.4 2226332.7 2107450.5 2217565.2 2256614.1 2261645.6 2248418.4 2208346.7 2302014.8 2348209.5 2433928.6 2407613.7 2486509.4 2486452.8 2477191.3 2537977.3 2399562.4 2368597.8 2386127.9 2394351.7 2506179.6 2402281.7 2429942.5 2492839.3 2395220.5 2314039.4 2426918.6 2385048.6 2160833.7 2129093.5 2118767 2270833.9 2246690.2 2268525.6 2223751.7 2225140.3 2223919.7 2200067.3 2224296.6 2291075.6 2259244.1 2303061.5 2242987 2295591 2198466 2815961.8 2261710.9 2401554 2338982.3 2385074.8 2332119.9 2184044.3 2243216.6 2329105.3 2421644.8 2501281.9 2334857.1 2321033.9 2386922.5 2321611.7 2419331.5 2366025.6 2382351.8 2329335 2328060 2283241.8 2379137.6 2315770.2 2405725.4 2373700.5 2437425.2 2414114.8 2296702.9 2300830.4 2309077.7 2456497.8 194.0823_172.7 C03404;C07921;C10588;C11820;C16586;C18622 L-Tyrosine methyl ester;Metyrosine;Metirosine;Damascenine;alpha-Methyl-m-tyrosine;2-Phenyl-13-propanediol monocarbamate;L-Homotyrosine M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MWZPENIJLUWBSY-VIFPVBQESA-N;InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N;NA;NA;InChIKey=JQVQIZWJBLGVRW-UHFFFAOYNA-N;NA 194.0823 172.7 3;3;3;3;3;3 194.1268_93.5 381281 507724.1 594655.7 538482.4 599876.5 2062578 853762.6 626074.4 3290913.1 2878726.2 1350010.9 1439480.8 728051.5 463234.5 1017441.2 635332.6 340279.1 926334.9 1449755 1526450 2212518.8 1301703.9 786108.4 824307.1 886311.8 721166.9 699170.6 1192893.3 1364312.6 1420653.8 484502.5 725288.1 2350815.1 2056789.1 1211473.7 1988600.3 908320.8 900693.6 603472.9 1229907.3 2158431 1830934.2 1254464.4 1516955.2 3065340.2 2535632.2 836095.9 535385.4 691816.5 658108.3 704331 583356.4 647762.5 615924.3 1944365.8 362960.8 759422.1 721807.6 2406839.2 1037598.4 519699.3 1061299.5 302320.6 1844652 543055.6 2408497.8 732903.9 1588856.9 2567160.5 3760152.9 800358.8 1541655 1219237.7 933785.1 694409.2 690360.8 1210533.1 1398625.3 545599.6 1365999.5 2178578.5 1276644.8 1620718 646482.7 2030344.8 695878.8 1900715.3 1148050.9 1237859.6 3022529.3 1305729.6 2044355 981687.9 884247.5 683195.1 537357.2 978103.5 593143.2 590747.8 594171 495360.5 532483.9 544582.2 1327808.3 1907500.1 1655641.5 2682238 161987.2 1893959.2 1111370.4 1264129.2 888407.8 1487347.5 601276.6 2129145.7 871556.3 1962657.4 1422191.2 218211.9 2190465.7 240748.8 1824831.4 912029.3 562137.5 1434342.7 1587008.9 1087898 715919.5 1491251.9 822934.2 234312.2 3355244.3 1366371 1146416.8 215513.7 3038510.5 2115873.4 788262.4 2155620.9 1770538.1 1136901.6 1110326.9 241248.8 718936.1 1456532.7 1800102.3 736732 712802.3 531709.6 838043.7 903774.3 755071.3 1238471.3 951597.5 5452712.6 1053040.8 1021873.3 906407.8 828996 878122.5 1190112.6 880347 1018589.8 1872872.2 1476515.2 1667813.1 2935436.5 1348153.2 766688.4 999835.9 1629591.6 674153.9 1137224.5 861446.3 786618.1 852083 1121236.7 829590.3 1455342.4 862191 805737.3 933566.9 1319506.3 806634.1 1253099.3 739640.7 2494818.6 714969.5 1208505.3 1076185 733738.7 727889.5 1544025.7 1338072.3 2194600.5 775911.9 1045183.7 1042124 806067.2 583609.9 638637.5 648253.3 1173884.7 1275467.3 1647615.2 1297237.4 1547701 1390116.1 3115685.7 1329429.3 1584321.9 1693925.6 1910301.7 654931.3 1198731.9 1811722.4 4085763.2 1999777.4 566232.6 1803555.8 1824792.6 1713892.2 608509.3 589926 1090177.4 500315 1444128.4 1146537.6 766107.4 176744.4 2103970.2 160648.7 588353.6 710711.7 0 1767659.3 1204014.9 533883.6 1697423.3 1278267.8 577670.7 864184.4 1433941.8 608636.4 576525.6 641093 473048.2 194.1268_93.5 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 194.1268 93.5 2;2;2 194.8733_67 502418.1 0 0 0 291971.1 394533.7 534903 328659.8 373178.3 203078.5 582879.4 389156.1 364520.8 388232.4 485270.7 461552.1 424091.9 305031.2 456529 414281.5 387136 316294.7 424738.1 567595.1 674773.2 0 0 196993.4 603371.3 407600.2 447973.3 466358.5 490842.2 456222.8 734172 402683.7 465180.4 658632.2 236110.6 369515.9 356561.3 213646.7 364433.9 262710.2 141822.2 398752.4 180052.2 202445.4 1101838.1 986793.9 0 0 0 0 426875.2 343129.1 534446.5 202331.5 577963.2 675621.7 541938.8 817488.7 479909.6 272857 598087.4 995429.5 393359.4 435740.8 289085.4 726959.3 587182.3 271653.2 466215.2 486341.6 405408.9 0 534060.2 484580.7 365867.1 525925.3 319063.6 543045.3 512144.9 317666.3 283660.5 215322.3 227197.5 478344 439951.9 199056.4 495506.3 224200.6 62359.2 496625.9 354202.9 309125.9 231779.6 0 0 0 0 836786.3 0 388783.7 227111.9 162753 255804.2 272884.2 550375.7 474050.2 603384.8 424916.4 489033.2 540035 572380.7 373603.3 594824.3 398710.3 272239.8 440376.6 268450.8 644890.3 391285.2 0 511426.5 1152625.3 438534.4 533193.8 366675.3 387786.6 323473.4 183588.9 432978.3 273115.7 248431.8 395698.2 516826.5 453503.8 455706.5 503872.9 378183.2 545478.6 275440.9 241382.2 625063.2 532595.8 351575.1 0 58405.9 0 613631.6 381365.7 260925.6 352343.1 843908.5 374796.7 435114.1 236550.1 260950 425921.3 328292 399928.6 451038.8 517726.9 620265.4 571664 370372.6 329634.6 411507.5 422705.7 500009.6 565872.4 377250 415883.8 1417072.4 464986.5 467070.6 516268.1 455303.5 454008.5 439331.3 244396.1 360835 324968.7 405733.1 288645.7 324171.8 298398.2 380094.6 345478.2 313350.8 304229.3 295182.6 374294.3 286015.7 333186.5 0 0 0 0 0 587854.2 492058.1 521759.3 620452 443313.6 574539.5 329392.1 399510.7 511355 305950.4 289085.5 354784.8 409143.3 236753.2 330518.6 631703.6 373790.1 447336.9 406289.6 337618.2 378255.6 0 0 603404.7 317946.7 401908.7 302648.5 396263.3 359449.9 313386.5 0 332989.1 462412.1 0 528630.3 305668.8 231425 244485.1 365595.1 292350.7 515529.9 324993.8 189795.3 1363707.3 0 532928 194.8733_67 - - - - - 194.8733 67 4 194.9267_32.3 34885756.1 12899381 6159497.5 6184255.1 32969629.8 16358894.6 23629323.2 14317765.8 26343282.2 19857937.2 23592374.2 12896650.9 16009232.6 21573969.8 28660908.7 15338190 19077385.2 24601468.5 27190737 43392094.4 23779927.1 26473642.3 17863370.6 16238761 31553433.9 5861614.8 5188903.7 24181055.1 61699824.3 30920018.9 26298030.9 22492743.1 11485017.1 13302599.2 15511460.7 14173482.3 8475043.4 17252405.2 10742062.2 13451294.6 8256623.9 11698534 16523317.3 29500913.8 20497535.3 30203263.5 30423176.2 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6213864.1 4008894.1 5873288.4 6132522.9 5045103.5 3512705.9 3567752.4 3151297.1 194.9887_182.7 - - - - - 194.9887 182.7 4 195.03_156.3 698428.4 449980.9 368802.4 424006.3 620051.3 443441.7 382147.4 176673.4 397370.4 469452.7 398548.5 428374 506610.6 227844.1 316945 324990.8 353453.8 344194.7 296766.4 375344 517873 203409.9 400062.8 431879.4 469920.1 399587.6 416285.3 345898.5 398358.1 378951.6 396859.5 554235.4 174887.9 455599.9 505004.6 435445 456135.2 441810.8 389965.2 286738.1 309602.3 327165 149206.3 351663.2 99334.7 313285.2 206333.7 402475 263351.5 143918.9 308772.1 248950.3 253106 91575.3 503782.3 352122.6 564270.3 588028 544592.8 547737.4 375136.2 459114.7 374711.8 328743.9 307674.2 213049.2 323670.8 536953.9 495722.2 263744.3 137442.6 381735.1 377850.7 298143.7 212095.6 355988.6 520380.6 512568 375264 373471.5 381029.8 206235.7 388321.6 203989.7 478790.8 349347.4 232257.2 229450 302265.7 402396.1 441065.3 216553.6 254792.7 336381 374510.4 429436.2 391820.4 335425.6 324813 340219.3 350469.7 186370.1 166551.3 388144.7 467666.4 454441.8 518567.5 401139.5 330340.5 412074.8 296557.8 531724.6 290860.4 501067.5 430783.4 279332.4 151251.5 344739.5 382710.3 387175.6 617590.2 302244.8 497507.6 288049.9 325745.5 458108.8 321263 387660.9 244026.5 372701.7 379494.3 468944.1 177547 230301.3 539237.6 238500 322912.6 69916.1 336062.2 228948.7 336806.4 355439.7 492695.1 356694.6 422588.5 189788.6 475075 460944.7 356730 312649.9 277302.1 362360.8 464111.9 455718.9 361462.7 322247.9 372459.2 341576.4 432619.1 586633.5 283757.9 258399.1 520128.2 251030.5 318099 266570.3 538232 335244.4 430136 225558.5 549715 542410.9 349703.5 178665.2 441510 372910.3 407940.9 343515 428460.2 220438.2 216994.1 368474.4 101805.7 429006.9 297953.8 358838 363171.5 655481.8 125125.4 513863.8 233748.5 410487.6 305285.1 386042.3 303517.2 395665.6 393579.7 293248.6 259016 367350.6 188958.7 448419.7 632131.5 601547.5 505483.1 537110.6 458612.8 222541 316180.7 312475.6 332143.1 164866 410693.5 281552.2 448795.4 441534.1 542832.3 291679.8 278502.2 358128.7 351701.6 418165.6 265305.7 333784.5 396100.8 526350.6 370248.1 504145.5 391930.8 189653.7 361627.2 256454.8 299107.8 349180.7 379452.7 330925.9 281708.8 193538.3 395912.1 309726.1 306087.4 242733 440719.6 224673.9 431205.3 254043.9 211041.3 195.03_156.3 C04045 3-(34-Dihydroxyphenyl)pyruvate;34-Dihydroxyphenylpyruvate M-H Unique NA 195.03 156.3 3 195.051_172.7 0 0 0 0 0 840251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2821386.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2786751.7 892569.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698462.9 0 0 0 0 0 0 1836839 0 0 1660036.4 1383032.7 2187738.2 0 0 571382.4 0 0 1764209.9 0 0 1126007.2 0 0 0 876512.2 0 0 0 0 0 561809.3 0 566981 1295615.4 0 0 0 0 0 0 0 0 963139.6 2263769.9 0 2012217.2 0 0 0 1336645.5 0 0 676942 0 1673890 1972565.2 0 2332100.8 1802267.9 2945253.5 1018543.7 582040.2 1495657.1 1263018 2667836 0 1529423.7 1019238.4 1555254 0 916572.8 2030204.4 798190 0 0 1637270.5 0 1189638.9 0 1273163.2 1072973.4 1705148 2596175.1 703192.3 1758116.3 0 1242258.9 1990007.7 0 628918.7 1102686.4 1432014 1592696.6 1272861.8 682228.5 2043857.3 1700402.1 1976561.7 1448531.6 2085500 270320 0 1256446.6 1016184.4 1246194.9 1640283.1 737780 2004546.8 977176.2 1523450.8 1481935.5 982342 797305.2 0 1095207.3 2119298.9 727514.9 2575352.6 1126185.9 0 0 1619629 1775452.8 0 0 617703.9 1038151.9 0 1169975.5 1353637 2091628.8 1063944.3 1179452 0 1839011.7 1257682.7 1434960.4 2011184.2 411831.5 1940933 1763085.5 1663431.8 1255281.4 0 0 1108347.4 3235160.6 0 0 564031.3 1548194.6 1346373.7 1144232.7 2720282.7 963819.8 195.051_172.7 C00257;C00514;C00770;C00800;C00817;C00880;C03215;C15930;C16356;C16360 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;D-Altronate;D-Galactonate;D-Galactonic acid;2-Carboxy-D-arabinitol;L-Galactonate;L-Galactonic acid;17-Dimethyluric acid;37-Dimethyluric acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;NA;NA;InChIKey=RGHNJXZEOKUKBD-KKQCNMDGSA-N;NA;InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N;NA;NA;NA;NA 195.051 172.7 3;3;3;3;3;3;3;3;3;3 195.051_34.4 6759698.8 25387348 12274920 13670465 7499802.7 1927390.3 16502011.4 2040168.1 6536696.6 13811267 15142267.2 2110494.4 7386514.9 0 358831.4 0 2163488.3 0 0 14829918.3 13702178.3 0 12508264.1 4900558.2 0 12904044.7 13697434.3 31591975.1 10003273.4 127960430.6 5931004.5 2015103.7 2244872.3 929669.1 1514724 4258751.4 647491.2 0 2436920.7 3059171.5 711417.5 2531075.1 1633528.6 4969756.6 21198133.6 12256667.2 0 0 15080098.1 13713911.8 24746637.5 31931632.7 6455917.6 2774167.8 7377433.2 10077936.3 0 4625462.6 8868497.8 9090347.9 6583934.4 9451070.2 12561093.2 1161748.5 124742.5 24648633.6 23290386.5 15332029.5 10889894 21251075.4 4632849.2 31991615.7 0 5384370.8 5168458.1 3018305.9 22992138.4 13350250.2 19747981.5 14627190.2 7250790.4 22970444.2 23096527.4 782078.1 0 7694072.7 0 12575953.4 11797875.4 36717866.5 14580363.4 381502.6 42758029.8 5100449.8 0 11841975.7 16755178.5 14299260.7 10250706.7 31512231.1 13378786.9 9513455.7 10122416.2 11156084.9 9939053.7 9725669.7 8314279.3 10907561.3 8585238 10580513.1 11496028.5 9991667 11301410.3 9944422.5 9229188 7559014.1 7758792.5 7793244.7 8722744.1 7874416.4 180733823.3 7185636.3 7442606.5 10428577 8484964.7 8679139.7 9236932.4 9183079.8 9347610.7 10241487.8 8843506.6 8925629.8 9397665.5 9173362.4 8843210.2 10387564.4 8605664.9 7560723.7 8075844.9 8891826.7 10322225.2 8249156.8 11402568.1 9040962.5 9732458.6 11644942.3 10787578.8 11416983 13479646 28700872.3 12567478 0 19189308.7 0 20074639.3 1699008.2 315088.6 8246025.7 12699076.3 6776071.7 8515300 9958189.6 5524127.8 2225876.3 0 5819467 1197473.4 5949444.9 16567617.1 15573550.4 6447782.1 2619422.8 9782832.5 21788132 3450353 6762928 16270368.7 31444484 11493786.7 21163662 26303572.7 8115487.7 4437307.2 99729.4 12972294.3 3083696 20418540.3 986450.7 28773257.1 18474921.6 10315583.5 5377448.9 4712905.9 15567027.8 25698244.4 13268003.1 29783440.4 24174504.8 40377751.5 15615195.9 5797031.7 4848417.8 4571049 5371259.8 11737072.7 4273571.9 31471771.8 27192676.6 18169768.3 14547859.7 28709874.8 28417156.5 11874006.8 18139332.4 18371206.3 31391554.1 10704845.9 16242647 3843333.9 4543370.1 0 21378500.9 14161507.5 4557466.5 12552502.4 14031532 10207104.9 25447550.3 14215386.9 1463782.1 9834370 52319462.1 2394374.8 6042756.6 0 4731704.7 5430480.4 10163514.1 11774332.5 14666852.7 9892369 5151015 0 3672565.6 6087044.6 16693590.5 0 195.051_34.4 C00257;C00514;C00770;C00800;C00817;C00880;C03215;C15930;C16356;C16360 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid;D-Altronate;D-Galactonate;D-Galactonic acid;2-Carboxy-D-arabinitol;L-Galactonate;L-Galactonic acid;17-Dimethyluric acid;37-Dimethyluric acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;NA;NA;InChIKey=RGHNJXZEOKUKBD-KKQCNMDGSA-N;NA;InChIKey=RGHNJXZEOKUKBD-MGCNEYSASA-N;NA;NA;NA;NA 195.051 34.4 3;3;3;3;3;3;3;3;3;3 195.0606_133.6 487394 520484.2 795104.4 901189.1 537247.6 872167.8 1257823.2 1212826.5 742507 579894.5 380136.3 566726.9 402205.1 675376.4 534147.3 570539.3 446035.8 431015.3 456985.6 537853.2 689490.1 512643.5 600101.3 482488.8 474385.6 455278.9 505653.3 589837.2 622202.9 677055.2 640605.4 663406.1 378862.9 365124.9 579817.5 714507 1022166.7 320410.6 527898.1 633618.3 491202.8 565953.9 1039617.4 590030.5 680404.6 974594.5 766383.6 745127.8 462213.8 686692.1 763991.2 334755.6 464194.8 505703.1 768445.8 553388.6 546934.4 409810.2 677626.5 397810.5 532470.2 712188.1 849467.5 668489.3 433080.9 392921.1 535470.2 328966.1 372260.5 471741.2 682180.8 297301.9 850316.4 393314.3 647944.9 570019.2 616624.8 635329.6 465465.3 1031366.2 740694 877897.4 518257.7 719045.2 779332.3 1356207.8 304843.7 792716.2 747101.3 635059.6 985646.9 984279.9 1083485.9 746509.2 521677.9 788337.7 686766.9 585286 780354.1 638452.8 277605.2 700361.5 1055379.8 1157087.4 558336.5 945553.3 1143726.6 349618.2 388719 743180.8 424654.4 680361.2 354355.1 583613.9 901834 537319.7 628508.2 580699.9 628352.9 464293.3 464442.9 280551.6 795182.7 873512 613052.4 774434.5 334630.4 500588.1 413882.2 686602.6 407936.4 709954.9 1106298.5 691977.2 547823 830556.5 918145.3 656939 590990.9 636369.5 909407.1 569683.6 548269.7 579497.1 509688.2 786652.5 819292.9 638305.4 926705.4 444493.7 743338.9 346093.1 701286.7 907792.5 649442.2 534931.2 401330.6 884086.3 464980.4 332342.5 598615.5 752515.4 788312.4 996072.8 558192.1 523509.5 497751.8 586115.5 395104.4 862910 661425.7 660849.1 677530.2 428677.4 710211.3 262931.9 554864.2 520165.6 732787.2 621249.2 577956.9 658423.7 403873.9 428029.5 1019949.8 359091.3 862036.5 345136.2 653059.1 819210.4 1260338.2 563505 1119978.7 560716.8 967231.5 667787.3 1004696.8 893671.2 476767.2 557465.5 535580.4 492851.9 614272.3 701811.8 935719.4 1088501.4 462418.8 765190 634595.9 586148.2 407541.3 670320.9 552615.8 700619.2 628471.8 599943.4 460938 585335.5 1143734.8 592449.2 484518.3 396598.5 532092.3 989129.2 771200.5 525464.1 911523.9 572259.2 619339.6 548344.2 850786.2 226070.6 631787.6 768205.3 240660.7 1423170.2 679921.6 430338.5 1023669 637041.4 392601.6 611005.2 534739.9 580469.2 717350.5 657043 730982.9 195.0606_133.6 C11173 SN-38 M-2H Unique InChIKey=FJHBVJOVLFPMQE-ANBDAQEENA-N 195.0606 133.6 4 195.0663_39.6 2228510.7 5158218.4 5158227.3 5187263.6 1308025.4 0 2512196.9 1932584.5 1683501.6 1698513.1 922890.5 577861 548204.2 2194520.7 864729.7 1235133.9 3453539.2 1231180.4 2815235.3 1274297.2 0 2139981.8 1193861.8 1414070 2330488.7 8566358.9 5019428.7 2876445.3 2009871.8 769548.2 4661309.5 2422200.6 1432802.2 103426.8 963626 692733.4 961963.1 2489750.5 0 479943 1223107.7 1987860.6 816897.3 1096322.2 2726530.6 0 425761.2 0 2716500.7 4694090.1 5439842.7 4103613.8 5446904.1 4371767.4 1280967.9 1031309.7 1368033.4 1054325.5 1631736.5 114223.7 1669226.4 1150975.4 1689369.3 1311704.9 2060263.1 1305950.7 1377039.3 995601.4 1681012.5 680926.6 479014.1 189555.8 1172984.2 2990772.1 4730344.2 4381848.8 204220.9 1203015.2 824276 10293904.3 1497034.8 8507825.4 1316312.3 180567.1 577941.1 515827.6 1435208.3 734420.7 634527.4 253599 2690289.9 2777665.1 2371710.9 2881637.2 134771.1 636003.5 228079.1 3529263 3624274 4498641.7 3250895.7 2824604.2 3703989.2 1536934.7 1551450.8 1147011.8 667233 677914 9367099.3 755695.6 1488993.8 6693079.6 1726516.2 1888555.1 1690778.6 1296099.3 1859996 1179127.6 953187.7 1323069.1 1348835.4 1284925.6 1491349.9 2921791.6 1203554.8 1193313.5 1155610.1 1160851.1 1325424.7 810797.6 1064234.2 1510302.3 1236700.4 9009919.6 1915628.7 709197.7 693935.5 872348.7 1355092.2 9708343.5 1578655.5 1548617.6 1116010.2 756826.5 1451467.7 1225278.7 2870759.8 3386095.2 3062187.4 3500979.6 4101447.3 1197315.6 667765.4 162842.2 129953 432799.1 1162590.1 1525517.3 1322031.4 0 1084502.7 1006506.7 3092105.1 2497895.8 445985.7 1013476.1 87520.7 2740857.9 527905 1484603.9 2916880.6 451342.3 284660.7 3221083.2 2187760.5 0 4568164.3 1703302.3 4075093.7 1696231.8 2295450.5 617595.5 2543452.8 0 5833464 8539651.8 974497.7 385960.4 3871492.9 618434.2 1339301.7 5568981.1 1250875.2 7128510.6 1003334.5 1295688.5 2763365 1292168.6 4968296.7 5715342.1 4943019.7 7109511.4 822620.9 3114115.6 1787177.4 2039519.7 432030.2 3051715.2 481406.1 2263690.7 147630.1 1558842.2 1790952.4 2100985.8 708546 879564.3 916710.9 0 985244.5 2523310.6 1713301.9 123394.4 7651496.8 6792252.8 1325071.5 1135058.6 302633.3 15392.5 830488.5 149236.7 784261.8 429569.1 1273004.8 1819458.6 352579.2 722759 757071.3 3226913.4 2487487.6 3236224.1 138117.1 1505963.1 833508.4 5296705.6 3042639.5 4468940.6 2479907.3 195.0663_39.6 C01494;C01494;C01494;C01494;C01494;C01494;C01494;C01494 Acetosyringone;Cantharidin;5-Hydroxyconiferyl alcohol;Phlorisobutyrophenone;2-Methyl-1-(246-trihydroxyphenyl)-1-propanone;Paeonilactone B;26-Dimethoxy-4-hydroxyacetophenone;23-Dihydroxy-p-cumate;Xanthoxylin M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N 195.0663 39.6 1;1;1;1;1;1;1;1 195.0855_173.1 129918.2 171427.5 156207.9 157864.8 166815.4 171473.9 157755.9 203388.6 174333.9 182225.2 190152.4 180686 168507.1 158648.5 162218.3 179002.9 189363.4 199622.7 173227.3 171000.2 167383.6 170001 176107 177220 182275.2 175289 180431.4 153188.6 182602.5 198794.7 187740.8 178518.2 176965 175714.8 170821.4 162558.4 171291.5 205462.8 168320.6 207514.8 205978.5 186692 196845.9 190000.2 181168.7 188965.1 227649.2 187717.4 177531.5 195959.4 173907.3 178139.5 166452.1 175688 163693.7 173553.5 168875.8 174520.8 175682.2 176767.6 182380.3 175398.9 188303.9 164035.6 175370.9 196743.5 191014.7 195000 189795.2 197718.9 282304.5 187564.4 164827.3 179912 170806.8 167003.4 170530.4 180592.4 182833.2 179666.4 166441.4 172037.7 179432.6 176467.6 170724 180745 185551.6 172043.3 184233.3 173775.6 171857.6 170607.1 183525.1 177429.2 174729.7 182143.1 191692.3 165361.5 168569.8 162499.2 156791.2 168424.5 173599.1 164170.9 168610.9 167609.1 170923.1 162964 188871.6 185406.8 206513.5 186568.9 182503.2 191473.3 195930.5 167209.9 179239.5 192236.2 184190.8 155070.1 187355.5 181121.5 150407.9 173800.5 194791.7 181644.5 182219.5 174836.6 177753.6 152031.4 175365.3 169965.3 166929.9 181496.3 189258 201534.1 181140.5 198813.7 177753.6 164959 197470.2 221326.8 179913.6 167867.6 199786.4 191455.8 170884.1 117662.8 180383.7 189991.4 158710.2 178015.7 172660.1 155871.8 184764.4 163037.3 158775.8 167244 157380.2 163845.2 171041.5 195751.4 171495.7 180581 163308.5 161321.4 163655.8 194733.8 183439.3 168593.6 149650.5 206453 178260.9 202857.6 180169.1 172897.3 178542.3 169711.6 169642.6 152625.8 207845.6 191097.3 186155.1 183422.3 196106 171141.9 178987.7 171014.8 165316.2 191486.2 176431.2 182780.7 216975.8 178785.9 234691.1 180556.5 184023.2 183436.7 191613.3 163708.5 168771.6 169418 204978 175356.8 171212.1 179807.4 180006 165789.7 180185.5 172778 166891.7 171389.7 167032.5 180353.7 152171.1 172964.2 148457.7 169121.7 169793.8 151078.5 172810.7 189077.8 159580.3 199350 187618 190152 172228.7 178541.5 168550.3 180438.5 187168.8 175495.6 173568 186026.5 197239.5 180080 174848.8 187783.9 200891.8 191376.5 167562.8 173637.4 183390.6 190948.3 180189.5 204463.1 254726.9 195.0855_173.1 C09586;C17054 Viguiestenin;Picrasin G M-2H;M-2H Multiple NA;NA 195.0855 173.1 4;4 195.0891_102 0 79619.9 27870.4 186474.3 55992.9 64007.9 38863.5 31778 34579.2 81119.6 47316.5 33406.5 172403 114958.9 126573.1 33763.5 37628.2 36276.7 125646.1 57653.6 68204.8 53846.4 30773.5 44108.8 47396.3 2854850.4 96291.6 127369.1 52408.2 59309.2 123909.8 37472.5 48373.6 30563 32418.8 42294.3 80377 41051 36439.7 49634.1 0 58601.8 46243.5 56439.9 52169.7 47852.9 45033.3 93685.4 126378.8 1503704.6 0 0 0 0 29715.2 0 23712.4 21608.9 36116.5 0 5483.5 29408.3 0 2256489.8 0 23731.5 25514.9 299583.4 0 4752.5 21100.5 37791.5 31214.2 2089.1 0 0 0 277.5 0 28903.9 0 0 178585.2 561139.9 265180.6 0 8648.1 0 258259.5 0 0 0 0 0 111321.1 0 54368.5 0 0 0 0 254552.7 0 0 110313.7 0 16109.4 3135.3 134858.3 66316.6 120137 0 172203.9 1109700.3 112353.6 14484.2 153064.8 0 0 18517.7 0 128005.4 2486.9 0 0 23151.8 43686 0 111186.9 902516.8 0 4798.3 8334.4 672091.7 0 0 0 194186.9 0 5777.6 28729.2 82994.4 0 0 34886.4 9363.2 52240.2 0 0 0 0 0 176489.4 0 233635 0 0 0 0 0 0 0 482758.2 105065.5 81562.1 167395.4 94883.7 0 394189.3 0 34184.6 67012.9 0 0 0 0 87691.8 0 112618.4 14948.4 0 0 647932 12856.4 157599.4 263852.6 182885.7 219800.9 0 212344.2 0 0 84419.7 25437.2 92501.2 0 0 0 0 0 0 0 0 0 0 0 67570.8 0 483946.5 684792.8 0 0 383425.6 0 0 0 197657.3 308156.6 0 0 22244.4 587217 0 0 0 0 0 0 0 0 0 0 0 0 223827 95170 0 0 0 0 0 0 0 0 0 0 0 195.0891_102 C08202 Bethanechol chloride M-H Unique NA 195.0891 102 3 195.1027_52.9 730261.9 493860.1 622191.7 710324.2 432512.6 1136859.4 430848.1 561932.6 754815.2 1302493.2 3335921.9 415059.6 662764.4 1057597.1 747500.4 470677.8 755239.9 529466 604807.3 617232 712866.9 1265093.3 445247.2 659440.8 472585.9 1036793 680107.4 1108306.5 1757971.2 2715989.2 871285.8 610445.9 847756.3 774995 1127543.7 821853.8 543423.9 469562.1 598748.9 935195.6 179213.6 578932.1 676131.6 606871.3 1180166.9 864972.1 498934.1 568844 607508.6 797451 549633.1 444254.3 1939468.5 1275224.3 1581650.6 1777920.8 569702.7 441250 1101718.2 154667.8 284423.2 835849.9 1938865.1 1188300.7 123660.2 566812.9 1535262.5 410090.2 1291591.8 994982.9 624606.3 236850.9 780173.3 1117369.6 1088145.4 731266 136454.3 866955.3 272586.9 1447911.7 727989.6 1678753.8 2183615.6 545580 501934.5 1240334 545436.5 1370356.6 300606.1 631392.7 555557.3 491387.7 332894.4 821016.5 590615.5 57854.1 466645 659912.8 684173.2 505400.3 607579.6 760963.1 680587.1 990274 1156321.5 1040351.4 773111.3 323295.6 260701.7 785300.9 1115516.2 535628.4 1628943.3 469736.7 985496.5 805315.9 1077371.4 728366.9 413065.4 744386.2 3539989.5 1092264.7 642195.4 740115.7 1359588 1087231.9 527650.1 502903 590980.4 548974.4 300450.9 594665.9 1171966.2 601671.9 276848.1 403419.5 694401.9 580284.6 805995.3 231383.9 637910.8 1107987.6 247302.9 851920.9 703156.3 1366423.7 1182197.1 1441566.2 1008668.4 733152.4 838812.7 800103.8 2224080.2 1058949.3 900963.6 387386.6 219602.6 174471.1 313935.8 542945.9 403057.2 240543.8 367923.6 226461.3 2396554.3 832173.5 690578.6 281382.5 902672 440182.6 297250.8 863446.8 252067.3 934720.4 543173.4 837729.5 446848.6 357626.2 1274543.3 1377712.4 1179627.3 365341.4 393616.9 1205489.4 1137664.4 782160 1094511.9 974483.6 1476924.4 379916.2 301224.7 650216 2010956.6 1141967.6 1299153.9 1101152.1 1054275.9 1116998.7 980230.6 674930.3 827613.3 767029.6 1062926.7 745194.3 1084199.8 986832.8 400958 672100.3 719482.8 473560.1 373029.4 393377.6 2846841.1 438359.9 525476.5 1258218.3 959792.7 219792.1 2161141.4 1120251.9 843250 436199.5 790324.4 766529.1 636704.1 484018.8 1073458.7 555762 402925.2 1467591.7 243950.5 1400686.2 2231705 385688 392007 934469.7 1602581.7 518140.9 589912.1 568530.1 321107.5 444596.1 727375.2 655415.2 491585.2 666891.5 869729.7 195.1027_52.9 C07471 Methacholine;Acetyl-beta-methylcholine M+Cl Unique InChIKey=NZWOPGCLSHLLPA-UHFFFAOYSA-N 195.1027 52.9 4 195.1298_93.5 0 0 578573.3 38649.9 312699.7 80952 112875.5 0 118656.9 94261 81278.7 53791.5 41455.2 31692.8 45049.3 45197.7 0 0 54994.7 140389.9 74757.3 40693.8 178178.7 33809 170470.2 0 3295628.2 156562.5 71540.4 98479.8 0 149353.5 70129.8 65438 50481.4 65799.8 36944.7 42091.6 311443.6 159420.6 70322.1 65491.9 48748.3 46662.4 89426.6 80876 0 0 120814.3 0 0 0 0 0 83980 0 638690.4 0 177303.4 0 0 0 0 68728.3 242735.4 129933.8 0 67897.4 129515.4 328689.4 533879.8 58463.6 0 2047746.1 0 0 20001.5 13642.6 0 9381.7 94031.5 43693.6 73122.4 0 120460.7 0 87145.5 52188 218504.6 194500 41938 54652.5 3163.7 0 0 0 53160.4 0 0 0 0 0 2556054.1 0 22359.5 1729.6 101124.8 0 14340.1 3161.4 7016 0 43263 0 54339.2 152517.3 55325.9 52465.9 0 54393.2 0 2316.9 59841.8 0 6042.6 20321.9 26149.4 9815.7 0 85774 0 185846.8 25249.3 14259.1 0 167672.5 49777.8 0 68913.6 33439.3 98798.6 795074.4 0 1112378.1 21556.6 75101.8 230469.7 85681.2 0 85417.4 0 0 0 0 999786.6 341383.7 153849.7 0 0 0 543835.2 0 0 34504.3 0 261110.2 216148 0 0 215869.4 29466.8 0 80222 0 0 55955.5 189542.7 0 0 0 0 506950.8 103990.3 0 213552.3 0 209672.3 0 171907.3 0 909325.9 0 0 0 87561.1 0 0 0 0 0 0 0 0 0 10508.6 0 93364.2 5846.5 112524.4 0 0 29791.7 218227.1 0 0 5820.1 143465.2 4655.2 0 0 11403.5 3587.4 0 1132358.3 0 0 0 1660132.1 110883.6 0 24989.5 0 0 0 0 0 478766.6 0 236649.4 0 0 1059477.7 0 0 0 161707.4 0 195.1298_93.5 - - - - - 195.1298 93.5 4 195.1391_108.8 4515948.9 2868030.6 4506323.4 4078505.9 4865032.4 14827163.9 7435777.5 5967869.3 8583015.3 17091685.5 11289977.8 7252146.2 4903057.2 2037409.7 3849447.8 6147720.6 5159422.7 9490580.3 7662809.3 12491567.9 14765369.1 12313282.1 6898339.9 7861416.6 8898386 5368717.8 4934982.7 5812731.4 14955232.6 14169063.8 6436988 9916876.3 14449070.1 7620972.3 4389164.8 9215550.3 17598729.4 8664238.1 4359649.9 10696199.1 1259547.5 12721515.2 12039679.1 10200322 9994905.4 10340277.7 8255872.8 5055057.4 5048428.2 5048477.7 3828309.8 4512884.1 6799604.7 6947039.1 13112168.6 3952736.3 12073004.7 16671318.9 7371769.7 4155785.4 11766259.4 14800247.1 2358874.8 8127276.5 8802489 16239365.2 6158948.1 6685141.5 12643849.5 13874777.6 12021829.7 15738411.8 11801039.2 8536611.4 5607868.9 5670607.2 4360732.5 8893500.2 8417632.3 13826158.2 6526967.6 8038503.1 8627335.6 4333915.5 7090740.8 4193040.1 11283024.8 3619762.7 7304075.2 9254574 3368981 4475998.9 4608732.3 3282979 6525017.2 7743302.1 14442132.8 4382812.6 4747925.4 2904950.2 3625015.5 5732973.9 5099826.6 6547294.6 17124969.5 8611314 10312597.2 6884236.5 15880924.2 11935772.9 8414448.1 5831532.7 12453891.7 6143049.7 18526336.4 8294430.8 17408590.9 7883896.7 5978025.6 7751283.6 2224269.9 15076055.5 9364353.2 5747950.5 9803316.6 10272668 9068016.7 6745986.5 7841816.2 6841053.4 3722447.3 12666379 10159488.2 7277331.8 5131614.5 5763503.7 5760833.5 3715387.7 5342298.1 10756913.5 8513006.3 13338800.8 2419089 2790959.8 12283529.9 12405348.2 6022216.2 5750067.2 4526388.4 4149160.8 5679846.1 5150854.9 6841187.5 3226009 15809719.1 4194816.7 6911318.5 4867111.9 4165858.2 8095058.4 6144578 9356355.8 6894936.7 16087930.7 10968462.6 11180009.5 15506992.4 10696812.5 5509034.5 5339291.1 8357530.3 7661143.4 4780244.3 6246486.1 5364506.5 5605542 12850970.1 4141987.4 16295499.8 9638751.7 11317405.1 3560969.3 8610612.9 11954868.1 9692105.4 7823770.7 11857737.4 8333405.2 4608074.4 8105580.1 2896943.9 5009578.5 15367018.1 11402598.5 18741793.4 3372492.1 7660564.1 5413005.3 3614746.5 4115783 5114306.9 6241614.1 12895425.9 12128958.6 6855137.9 9984768 8420368.9 7360293.5 10065545.3 5498135.5 7992431.3 9202347.3 9137967.8 7175821 8601959.5 6363611.9 28654709.4 8640402.7 6873130.8 10637124 14794409.5 9276103.3 5782115.5 5309417.4 15493409.2 9427851.2 8467290.5 6198362.1 4876084.1 4142414.2 13259762.5 5805350.6 7137620.8 5462369.1 4386380.2 8032351.3 3693688.9 6703639.9 7771056.2 9244212.4 4240960.7 10121892.8 7243037.3 5088981.2 5629179.7 4984767.4 5855695.8 195.1391_108.8 C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306 Ethyl(EZ)-decadienoate;(2E4Z)-24-Decadienoic acid ethyl ester;Ethyl trans-2cis-4-decadienoate;(1S2R4S)-(-)-Bornyl acetate;Geranyl acetate;Linalyl acetate;Bornyl acetate;(1R2S4R)-()-Bornyl acetate;alpha-Terpinyl acetate;p-Menth-1-en-8-yl acetate;beta-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethenyl)- 1-acetate;gamma-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethylidene)- 1-acetate;p-Menth-4-en-1-yl acetate;Allyl cyclohexylpropionate;2-Propenyl 3-cyclohexylpropanoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N;NA;InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N;InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N;InChIKey=JUWUWIGZUVEFQB-BEYHTBJANA-N;InChIKey=IGODOXYLBBXFDW-UHFFFAOYNA-N;NA;NA;InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N 195.1391 108.8 2;2;2;2;2;2;2;2;2 195.1889_101.9 0 0 0 78560.5 104896.5 103289.2 62915 0 60098.1 112629.8 75049.7 56037 3968001.2 80348.2 274477.3 516167.8 45023.8 65257.8 51794.7 119326.4 87459.6 78560.1 89943.5 59788.9 68119.7 44237.5 816233.9 973939.4 100482.1 0 44479.3 65458.2 90866.4 55003.1 51651.6 56995 97346.8 62476 0 71660.8 0 72543.1 82178.4 58722.7 93912.1 59799 56518.2 49507 38967.7 189402.6 0 115051.3 0 104100.6 78959.5 0 62216 116787.6 43830.3 0 71691.9 78284.7 0 85862.4 55623.8 114761.6 0 308344.9 54020.8 68902.1 59403.2 88824.1 80012.1 64317.8 0 3282221.3 0 61393.3 73478.4 79619.3 288550.9 42686.9 76299.4 0 350997 0 74369.8 0 66141.7 0 0 0 0 0 0 200473.9 72921.1 0 0 0 0 81916.6 712791.7 104123.1 123671.7 46680.3 53882.6 54631.2 112803.9 85636.9 0 0 85675.6 118271 126800 0 128846.7 38413.2 3477625.3 118779.8 0 125262.5 65281.4 0 67965.7 64036.5 98882.5 281224.4 0 22796.6 0 108793.1 59993.7 36957.7 0 0 0 0 25694.8 63841.1 212749.3 96636.8 0 0 93196.6 81354.2 39635.5 44291.7 0 0 154657.4 0 0 0 58622.7 0 0 0 900411.7 0 403467.6 245466.3 221726.1 36124.2 24885.1 0 20031.6 47496.4 0 0 2741.5 0 0 0 0 0 17398.5 0 23100.6 25193.1 21007.6 0 3305667.9 5246.9 20641.5 0 0 4408.6 0 0 0 0 10440.6 0 37738.4 0 319272.6 594176.9 0 0 0 156007.3 0 0 510661.3 179995.3 274367.6 606164.7 0 0 0 0 0 0 0 54368 243196.6 343363.5 0 0 0 0 0 75058.3 0 0 887634.3 0 0 0 0 0 0 0 748560.3 512805.8 0 0 1210160 0 0 145948.3 0 0 0 0 0 195.1889_101.9 - - - - - 195.1889 101.9 4 195.8108_28.9 161335883.7 381332895.1 367781184.2 348068502.4 114916101 94728894.4 122563385.4 110318950.6 108602738.2 116913021.4 128873768.9 108270344.8 105916773.9 102689614.1 113613973.5 104852932.6 92637172.1 97949857.8 109573826.3 106622887.8 108176063.6 99755686.1 102329906.6 98472821.2 98095607.1 287441356 240832750.5 98114147.6 92903481.2 104593344.1 95152761.2 98432729.4 102447945.4 99217107.4 89771162.2 98975961.1 94130294.9 92757510.7 101359665.3 100619077.6 93666183.9 95775725.4 96409360.1 94024754 100357802.4 96261009.7 89723630.5 92053029.4 250280997.4 232721820.5 262006388.8 207669530.7 43452303 39352659.1 121501150.4 129809614.8 107773863.4 136272049.6 119831758.3 144473949.5 98542701 141411343.2 129089001.4 139387986.4 98727795.5 115780641.2 125674225.6 125071549.9 120460068.4 115977786.9 119749983.7 123663935.9 127991945.4 122553781.9 215991393.3 83648632.2 92258830.4 110723506.6 110217895.9 127081707.8 143445607.8 114877213.8 139419529.4 118287715.4 113377720.5 116942125.9 108704186.1 122883400.2 129504210.2 99906955.9 145509983.6 140756247.1 128732124.8 112950880.7 92413741.3 109767574.2 99346958.8 558865240.2 190952351.2 126197772.7 114922556.9 142587700.6 210805638.1 100259122 84346426.6 95620680.8 104250940.4 117689675.3 74941542.9 127683497.9 129323516.9 138848336.7 144843885.2 116584431.4 106274309.5 104184606.9 111525667.1 121031534.9 131299184.7 110924734.1 112766336.2 111870605.5 109710011.7 317491854.9 93255755 112675048.6 107568896.7 115557259 122948781 108658029.3 100192848.9 120931326.9 118442587 111682209.2 104384191.3 149572999.8 141318069.1 207422974.7 82737159.7 112999865 126567081.9 114642830.8 137228984.5 126703929 138981145.6 166848647.1 494093858.4 225247312.7 62395945.4 54875995.7 225320546.1 152956442.7 160952448.3 139603658.9 88416040.5 118862546.1 82987474.4 92471110.2 153904455.4 21732588.7 134063311.6 145073547 113260479.3 105418482.9 169103063.3 47432198.6 128501357.7 94586543.2 143288400.2 103746372.1 134859646.9 135460837 97440728.3 112696359.4 147100271.5 124455382.2 147780187.7 143642060.6 115526512.2 141516885.8 128213319.6 105637679.5 99872565.4 181476367.2 128118591.5 142430445.7 152557251.6 207552831.3 158826808.9 140699244.8 140334739.3 80622778.6 113901193.4 95239168.8 104121187.5 147436293.9 424527307.2 172765016.8 47154452.6 32130308.5 89225679.6 106220842.9 103081638.4 146108105.6 102747905.9 147002612.5 174376339.1 138828396.8 129171662.9 127630191.7 142356509.9 180233005.1 168661960 143679227.7 100519832.7 164299658.4 150648582.6 211029380.8 75447811.7 137665768.6 176289398.3 142085290.6 53296263.7 5815222.7 165003190.5 208879138.1 224565834 189310678.5 155612781.6 107649427.4 165215114.4 183524247.3 143025850.7 115197218.1 57534408.1 69991290.7 95602944.9 155920761.7 114157397.1 82407137.7 99250135.5 145625509.3 147935316.6 248662915.7 100987012.9 19284847.6 137375006.9 195.8108_28.9 - - - - - 195.8108 28.9 4 195.9259_21.6 0 0 0 577095 1476152 1105150.6 141757.6 105983.4 590698.7 557952 123375.9 563465.2 387377.4 172477.5 302043.7 202224.3 1650171.5 2156506.7 498707.7 155964 131382 880130.6 400608.6 466532.6 125460.7 585071.1 697450.6 193212.1 1792138.5 840460.7 1553894.8 419846.7 153276.1 456871.3 571822.4 130584.2 252267.8 0 176650.4 133083.6 0 0 0 133161.8 123030.6 148827.7 126916.7 493491.9 170250.3 0 0 0 0 0 284545.2 387265.9 449923.9 316649.8 0 1302642.5 0 1442602.9 1637449.6 573141.9 0 1089491.6 0 668499.7 506477.6 759931.6 1191536.9 0 699681.7 1086589.8 0 0 1579575.8 1175255.8 0 425690.5 0 803192.6 1043175 0 407150.8 494585.2 0 0 196320 451590.4 348714.2 1357635.9 1472259.6 189597 323091.7 577208.3 59527 0 0 0 0 0 0 2069.4 1517512 1564.5 712942.1 1440184.9 953957.7 2037729.3 780224.2 1013069.2 431958.5 622636 1331504.3 404981.2 17406.3 325482.1 528794.2 385907.6 296942.6 961164.1 0 0 4589.6 891156.2 831529.5 519856.5 39843 867019.4 335624.1 884697.6 0 25325.6 924998.5 0 1077477 0 489571.2 15084.9 2762.8 217107.3 314766 342834.4 0 0 0 0 0 1244762.3 210126.2 204722.9 528932.4 216455.3 286350.4 223616 220935.5 792223.1 210969.4 297078.7 203986.8 734025 218359 237620.6 230031.8 1276930 267189.6 224058.9 222759.4 706867.1 1434961.6 289060 306272.7 251473.6 255646.8 205722 436308.1 189938.3 2041213.3 680709.6 967314.5 639569.6 473057.6 206599.7 286894.1 1700270.2 267933.2 681220.6 192861.1 233902.4 333353 601041.4 206219.1 323803.6 213752.8 2174400.4 0 0 0 0 0 0 547711.3 894.6 840400.5 597547.7 504877.9 483760.2 84339.2 1617598.1 1212092.1 5567.7 1410504.7 242573.1 16896.7 476502.9 495909.9 0 16809.5 68130.8 475108.9 11554.3 0 0 24694 1721266 19144.9 775336.7 1422693.3 1294816.4 1223182.1 431466.8 1327364.9 54900.2 0 23356.6 407170.8 626155.4 483951.4 443681 15083.2 189353.8 159588 488254.7 442640.5 0 787176.4 195.9259_21.6 - - - - - 195.9259 21.6 4 195.9741_19.3 0 0 0 0 0 0 0 41784.1 26575.4 0 0 0 0 0 0 0 31315.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40100.1 0 0 0 0 0 0 0 0 0 37984 0 0 0 0 57393.7 0 0 0 30952.2 0 0 31653.3 0 0 0 0 19430.8 0 30032.5 0 0 0 0 0 0 0 0 0 0 0 0 17914.3 0 30818.5 196843.4 0 0 29341.3 0 0 30225.1 16226.5 24554.3 27588.7 39269.1 28447.9 0 34985 39720.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30860.4 0 15953.7 0 51508.3 22592.3 0 74485.1 0 25570.8 0 0 0 0 0 0 0 0 0 0 32016.3 29908 0 24729.1 0 18436.8 52063.1 0 41162.8 48515.4 0 0 33486.7 10033.4 33568.9 0 57881.1 0 0 0 0 0 0 0 0 45466.2 34827.3 0 0 0 0 0 0 29261.2 49005.5 60106 60047 79203.1 0 2023.2 0 0 0 0 0 0 0 0 0 0 12143.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65642.1 0 0 0 0 0 47306.4 28630.4 0 0 45180.5 21556.7 16459.5 0 122998.2 0 12831.2 0 0 33043.2 0 0 0 0 0 7549.9 195.9741_19.3 - - - - - 195.9741 19.3 4 195.9761_25.3 18438910.7 8248459 15089920.5 17305550.7 22846668 20188161.8 21586400.3 17917633.3 22763121.2 21507190.7 30285182.2 25059379.3 25051080.4 28827396.7 33098287.9 30748461.3 16485384.8 28667239.6 24475601.2 38684680.2 24060588.7 18964271.5 26145098.8 26078411.3 33573945.9 19458679 20632457 26337843.2 15358625.9 29956973.1 31450504.3 19735120.3 39677204.4 25750407.6 23056792.1 35729208.4 25806847.3 33605844.5 28196566.5 35987806.1 30672335.9 20226048.3 30534928.9 22612318.9 29211318.9 26281712.6 25978136.7 22144596.8 22835700.2 17118143 7670776.4 8434364.5 7485464.9 8318096.4 31370130.3 31076895.9 23425087.5 24115424.8 27407932.7 26277013.5 22142612.6 34310453.7 25742903 25975949.2 21779690.5 23679459.8 29799380.1 27688265.2 26032928.5 28338448.6 25774301.1 25432953.2 34232049 27029446.9 8435501.2 8364666.7 34811676 21564305.9 28407283.8 19885851.5 20367284.9 31072059.4 25108051.9 25641380.6 23856868.9 29334263.8 27239665.6 26028260.1 28173293.9 28359765.6 27371671.4 26781841.3 33280698.5 28439275.2 26893695.3 31078867.1 27232583.5 18704864.4 13212248.7 11021432.8 7371158.6 12117457.3 13502328.3 23487488.7 18774757.1 20803540.2 20008817.6 21543863.6 22937774 21816539.2 21779130.4 27176597.3 21728929.1 28170973.9 24524100.8 30832416.4 30509082.9 21141608.6 30484624.6 27216958.4 37275403.5 21788588.4 29015702.8 13321938.9 32952329.2 35540289.1 30619904.3 21591957.7 23525926.4 23911517.2 33737769 27806184.7 22833557.1 18938728.4 24871632.7 28226618.2 34219136.6 0 27305257.3 26380103.6 32322840.1 28133605.8 30232366 29241604.4 32541863.5 26100760.9 18276973.9 10799469 6217454 10434156.2 14965657.1 17847817.4 35086232.4 26683751.8 15825873.5 31908468.5 26638480.4 31715897.3 29084723.3 26649840.1 30912605.4 25279209.7 32103446 28604679.6 22728821.2 30154769.3 30772704.9 29875057 22225587.6 36663995.7 35262395.6 31019099 27757684.4 12746998.6 18144867.3 29441156.8 38268569.4 27031876.6 22347519.3 34308116.9 25089996.8 21978524.4 21856578.3 22246621.7 19474485.8 30433982.6 21801982.3 26692693.5 14866271.5 27747501.8 23331150.6 25511120.2 19892330.4 16317066.2 18814000.7 19562115.1 18212313.2 23381786.4 8279925 6020637.8 8579153.7 13478811.1 27351549.3 27213859.5 22715445.4 30982342.3 30332998 26507005.8 25777157.5 26837514.9 23659773.6 24108595.8 22271228 27682794.6 24773002.7 22885119.1 23577052.1 24545479.3 25335054 25648122.5 27355267.1 23734488.5 3779096.9 9925481.3 23286290.5 21960901.8 29968071.5 32619891.4 23408342.5 24050180.1 21951157.8 26614202 22113626.9 31997144.5 0 30134663.1 28585739.9 30755265.7 23244475.1 24761734.5 30874774.2 33126283.6 34990285.1 29455109.4 26806895.6 16801676.5 33057760 195.9761_25.3 - - - - - 195.9761 25.3 4 196.0251_132.8 154391.7 192804 298170.5 341391.8 127580.3 322344.1 185429 406309.6 190495.6 238539.7 265265.4 87316.2 138582.8 291010.2 195246.6 171340 377235.2 244071.4 356854.7 180529.6 150688.2 200289.7 313082.3 294970.7 212779.7 249311.9 335741.8 262700.7 327078.4 180652.5 249019.4 315240 85021.6 281617.4 160577.1 318776.2 268776.2 268864.1 121747.3 186395.9 294495.7 288273.5 246863.4 245120.2 208957.8 352824.5 434487.7 349665.6 255605 366095.4 461394.6 379362 161551.6 246202.3 306916.2 332559 300902.4 116158.3 282798.5 259851.5 523692.4 304134.8 179059.9 203333.8 298014.4 207344.6 271927 236644.3 401267.4 212274.5 128498.6 349494.6 391647.4 246708.4 110898.1 348858.1 229102.4 477265.1 266824 223406.9 132792.4 213550.5 252076.6 143129.4 320779.7 255061.5 176953.3 207986.4 256126.5 256529.9 165351.7 181067.6 184269.2 97062.6 285740.5 296887.2 316532.5 349348.3 273879 258279.8 570362.9 307259.8 350415.5 266373.4 393590.2 179073.7 285307.1 175779.1 251314.3 277543.8 129648.9 203300 233617.8 351672.9 292653.7 228548.6 250403.3 0 278540 446608.4 216801.8 287970.7 245479.4 102739.3 240027.9 201409.1 242322.7 116260 160659.5 337817.3 365139.2 243296.8 98006.4 173933.6 250044.2 235020.8 211114.9 213158.7 372623.5 310496.7 398753.6 272509.2 231248.8 210216 182967.3 196300.6 206411.5 248696.2 163786.4 313746.9 249357.4 222617 340556.4 204673 144770.8 0 181100.3 427189.1 184621.9 251256.6 204558.6 295611.8 346056 219306.7 145678 134254.1 198445.6 291173.2 243092.3 204145.1 265869.4 138484 0 170735.1 322107.2 331026.6 297321.3 209058.5 215971.3 281212.8 224018 135809 144354.7 0 395315.3 174129.9 559077.9 312614.9 198588.7 369598.5 175984.2 270669 358187.2 360121 250807.9 272110.5 387985.2 150379.8 314812.9 268986.2 426954.9 371968.3 214880.3 358128.6 284086.7 213764.8 206450.2 158090.6 0 379570 253887.3 303522.6 218670.1 174283.7 212349.3 335538 85888.8 372055.6 189389.5 349998.6 123958.8 119170.8 160864.9 237347.3 283372.7 296259.2 300412.5 180236 197692.1 309468.6 245940.4 156853.8 272088.5 164545.2 237312 247044.4 234435.4 238231.5 205415.2 346373.7 237006.7 427861.4 194927.5 553927.7 205076.1 250182.3 268050.2 196.0251_132.8 C04604;C06661;C15771 3-Hydroxy-2-methylpyridine-45-dicarboxylate;Clavulanate-9-aldehyde;TRIBOA;247-Trihydroxy-2H-14-benzoxazin-3(4H)-one M-H;M-H;M-H Multiple InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N;NA;NA 196.0251 132.8 3;3;3 196.0404_39.5 5841953.1 3781582.3 2731162.7 1666097.7 4974614.4 3547887.4 2665352.4 2954562.3 2593613.5 3141705.7 2627468.9 2736594.1 3249736.9 2969416.4 2451947.7 2379528.9 2940479.3 3073581.3 2622001.7 2462742.7 2363516.9 2913956.2 2404231.4 3011470 2702937.4 4515690.8 4538338.2 2959919.6 3476851.1 2595303.9 2910357.9 2913026.5 2414863.5 2744206.5 4090255.7 2815197.8 2937373.4 3422365.1 2978871 2938033.4 3573409.3 2750886.2 3148467.8 5522489 5106495.9 4873461.3 6548561.5 6704801.7 1609167.1 2798707.3 2838753.6 1264756.1 5014589.6 3550504.6 3212040.1 3080227.1 3841315.8 3516628 4169036.6 3398815.9 4190170 3240627.6 3656585.8 3192649.7 4415066.5 5821876.3 3844907.2 3319661.5 3821502.6 4519823.2 3103623.6 2613711 2660910.9 3755915.5 1556558.9 2549486.7 3801679.8 3950417.4 3655876.2 3927742.2 3366802.7 3533028.1 5699920.7 2768251.9 4347198.7 2768664.8 2163423.3 3115719.6 3501718.5 2753201.6 3624625.6 2781716.3 2513830.6 3370735.6 3542291 3873592.4 3852101.2 2955563.7 146282.2 264350.1 1958241.6 1083734.1 2061446.1 2279004.9 4643396.7 3357205.9 4699428 3246413 4905317 4117671.7 4214841.4 3086754.3 4114904.1 3501530.6 5214486.6 3376240.1 2896104.4 3015251.3 3327046.4 2681875.6 3458941.2 3927893.2 3273947.9 2094199.1 3339574 2951860.3 5739799.3 3590037.9 2455858.6 3576034 2794824.7 3055710.1 3881466.9 3361747.9 3386220.6 2463326.6 3052248.8 3960196.1 2878319.1 6992278.6 4181895.7 3137646 4101885.6 3668456 3933210.5 3451182.7 1574307.1 1543872.6 1232202.2 2197529.5 2478408.7 1697047.9 1546294.2 2353498.6 7561980.1 1668105.8 3481001.2 2654370.1 3195181.6 4127446.2 2670992.2 2770271.1 2977313.8 3183605.3 2769972.1 6896726.1 3310528 3531174.4 1810066.2 3147303.4 3690641.2 3320947 3238889.1 1560158.1 1511032.6 3620507.5 3605360.9 3012619.6 3273432.9 4057086.1 3460885.4 3657600.2 3262104.5 4450578.4 4030745.2 3775048.4 4349037.2 3137024.3 4061975.9 2839683.6 3218082.9 3875290.4 3734099.2 3912692.8 3056776.5 3075571.9 4241419.6 3509667.1 3081216.6 914865.5 795661.1 5271507.2 3345673.6 3196669.9 4224812.7 3736106.2 2881628.6 3810336 4097391.4 3025465.8 4213485.3 3452420 3505543.5 4869186.8 4361900.3 3230990.3 4680482.1 3403956.2 4274525 3411028.4 3490523.5 3982783.9 5474541.7 2742388.6 4053033.7 3736329 2951678.1 3165324.3 3639889.6 4186247.5 3319426 2756418.1 3631288.9 3539638.4 0 2973064.5 2910269.2 3157156.7 1632046.5 3603390 3100200.2 3648632.5 2463658.7 881620.6 664125.4 1796142.2 3528921.8 196.0404_39.5 C10736 Robustine;Furo(23-b)quinolin-8-ol 4-methoxy- M-H2O-H Unique NA 196.0404 39.5 4 196.0544_31.7 0 0 0 5046880.8 2761941.2 460375.3 1280733.7 0 0 0 2079449.7 247252.7 1344681.4 425668.9 37866.7 254444.7 0 982230 52420.3 344655.5 598859.8 412206.3 589357.3 673574.1 1104295.3 181057.2 1813500.4 3747965 3049891.4 5508098.4 128272.7 702182.5 1242227.2 733807.8 0 1190873.5 70277.9 1156339.9 228983.6 561572.9 0 0 0 0 0 1551874.3 0 5366.6 486832.8 0 0 0 1489068.3 2480174.1 1410883.2 1470848.3 0 0 0 168246 95901.8 1266785.6 0 336744.1 0 399656.8 0 0 1887838.1 0 796085 0 0 0 653218.7 5411790.6 2968903.5 1391495.7 1005313.8 0 0 1997431.1 0 0 0 0 0 3124790.1 2710611.7 1022919.1 2353789.7 0 1640242.7 3322345 0 1003040.3 1606703.3 0 0 2492233.9 1695094 0 0 1424459 819127.4 0 0 1080982.8 0 1005167.9 0 0 1040487.3 0 0 0 0 0 545806.6 0 11605513.3 1839272.7 1007953.9 0 0 0 409146.2 1058018.4 0 605818.4 0 1408232.8 0 0 1505265.8 0 0 0 775325.6 0 1094642.5 0 412956.9 0 0 451200.9 1011721.2 1120420.8 1196493.4 0 0 0 1390505.2 0 0 0 0 0 1422445.6 0 0 0 0 0 0 0 0 0 0 0 0 217919.7 0 5663615.3 0 0 903013.9 0 0 0 771776.3 4227099.1 0 0 0 0 0 0 0 2139146 0 0 0 0 1012881 0 0 0 0 1151674.4 813951.4 0 0 0 501943.3 2368708.5 585723.9 692356 619056.9 2232580.8 716277.8 587550.4 0 0 0 1907853.1 459954.9 0 2148114 3602072.3 1801138.6 0 2316443.5 1798288 550261.5 0 519102.7 1124558.1 0 438964.5 0 1358355.5 0 0 0 424938.4 0 472720.8 0 443038.7 0 0 0 0 0 779284.1 0 196.0544_31.7 C00955;C08994;C09172;C09915 Indole-3-ethanol;Tryptophol;Aloesin;Podolactone B;Boschniakine;(R)-67-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde M+Cl;M-2H;M-2H;M+Cl Multiple InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N;NA;NA;InChIKey=OPRAONAUWNNOOV-UHFFFAOYNA-N 196.0544 31.7 4;4;4;4 196.0728_293.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526708.1 370258.4 0 0 546524.5 0 0 0 1286737 0 0 1338317.2 1572270 334252.2 1187017.2 435845.4 1162701.7 1308797.4 835175.5 1399651.2 862199.8 1226360.3 1143333.1 912191.4 1312970.9 909647.1 203070.7 1375791.8 1034875.3 383691.1 366889.5 728640.6 902159.3 492615 1505067.3 959933.4 819034.3 2132417.4 521462.8 592754.3 1039456.3 1779418.7 830776 1010079.8 1070340 402526.2 1444313.9 603843.7 1965755.4 1230945.2 1440938.9 567544 1326607.3 903966.8 1010208.5 1367946.9 812447.4 1402937.4 749461.3 960750.4 582950.6 2028718 533499.8 649731.6 608974.6 1765131.8 602319 738744.6 1073626 1736667.3 965092.4 1043228.1 1645507.3 666163.2 748493.4 1615873.9 2447051 898572.9 532177.1 893478.2 1411397.1 694689.9 979831.4 716512.8 837151.3 604199.1 2268414.4 673779.4 1890768.2 1636774.2 1189253.8 1117440.2 1311714.1 1370401.8 947773 583467.5 503208.8 729676.2 1960087.1 878387.5 589143.6 842495.8 594739.9 722401.1 668078.7 547456.1 1474362 613456.4 616048.7 668649.2 904068.9 633349.3 1848483.6 460355.1 954900.5 1304080.8 1211121.8 812407.7 611562 578861.2 805292.3 581951.4 1147542.9 1444704.9 1237991.9 765380 687539 841807.5 604132.4 1005398.5 684096.7 772367.1 804073.8 967038.5 1056280.9 739846.1 669516.9 586561.2 1048485.7 1425010.1 674117.5 1602399 1628613.8 1334192.5 767863 640181.5 731731.7 698245.3 896484.3 809398.8 424603.9 2716351.9 810689.7 1299670.7 778059.8 591155 616740.3 945350 761016.2 1375964.4 901411.7 1323651.4 526031.6 723377.8 1144516.3 1081785.4 751149.7 700355.2 1412484.9 2380622.7 893767.1 1691882.8 2605368.5 665191.8 1347315.9 359489.9 1376796.3 882479.4 2089965.4 490947 1005277 411888.1 1887654.9 1087991.4 594690.2 1363240 1671944.2 1610116.2 572598.2 422030.7 572468.7 1373890.9 883361.1 1031712.7 1006337 1485481.3 342076.3 1213329.2 626128.3 841356.9 1290366.8 1742857 743290.3 1103144.2 636322.5 1534641.4 1397361.7 363026.3 291544.3 0 1288530.2 438793.6 1751941.1 499360.2 693590.6 353150.3 1471316.6 1991379.7 1552713.3 810217.2 987264.3 1239563.9 196.0728_293.7 C02997;C12245;C19430 N-Acetyl-L-histidine;Methyl5-(but-3-en-1-yl)amino-134-oxadiazole-2-carboxylate;HC Red No 3;2-(4-Amino-2-nitrophenyl)amino-ethanol M-H;M-H;M-H Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 196.0728 293.7 3;3;3 196.0729_176.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412121.1 581241.3 0 0 898514.8 0 0 0 969079.9 0 0 512189.2 624732.5 703799.9 509821 883474.5 784344.6 718089.5 595190.1 728332 777055 674821.4 882633.5 358664.8 483951.1 640026.3 382964.4 386432.9 279158.7 701283.8 763430 725119.2 895020.3 996643.1 642798.4 520385.2 396574.3 770033.1 846628.6 297698 968610.6 772249.7 660011.2 629059.7 1000855.8 792679.8 1281244.1 342738.5 975088.7 609004.1 146950.8 798746.6 905944 687017 327992.3 623041.4 963310.6 397105.3 943494.8 406732.8 602434.3 866000.1 460779.4 1089018.7 277412.1 1153080.1 853651.4 525143.5 994246 904748.5 599130.1 631687.5 953495.5 367736.2 501363.1 624306.1 761306.3 351678 784419.8 381664.5 936979.4 772325.6 874350.1 1143086.3 469098.1 421762.5 309950.6 1030797.8 833314.7 666726.2 683617.8 305590.9 295210.2 618836.2 773483.7 843293.6 1163943.1 1108684.8 462329.2 761849.8 567157.4 390284.5 720941.3 721129.6 380528.4 845652.2 638470.9 809928.8 377234.3 1135545.5 867244.3 932342.5 0 945466.6 796117.3 1044543.1 887871.7 875520.1 548166.7 6278.7 502156.5 377006.2 669105.3 1117745.8 691188 719939.8 848549.6 774919.7 893166.4 304843.4 340068.3 811122.6 766285 813262.4 276780.5 906509.7 965734 1087513.3 749723.7 202794.1 441438 1308176.4 757794.8 556811 626148.4 717439.4 777127.9 533525.5 1087485.3 414869.2 536422.6 542893.9 888126.2 388080.9 593856.8 802637.4 991897.7 347101.6 583602.3 1019038.4 565542.8 540869.2 1044394.5 943910.5 925732.9 350969.9 763658.7 671868.1 996016.4 540790.9 875710.8 145917.1 1241653.9 194388.7 1116200.4 848578.7 1094084.9 747678.7 619043.4 605409.6 499311 563048 1094121.9 849464.9 894707.1 906365.5 644404.9 407800.6 429865.8 960204.1 265152.6 770374.5 1035686.2 742256.5 1085140.7 396744.6 621812.8 910059 1047768.3 762386.2 370538 457349.5 924197.6 1105383.1 1046472.6 1059031.4 350967.6 385871.2 525822.6 329558.7 594315.6 705554.8 313985.9 826852.9 616974.1 562623.2 460516.7 355906 450607.2 1151830 255134.4 1045401 196.0729_176.3 C02997;C12245;C19430 N-Acetyl-L-histidine;Methyl5-(but-3-en-1-yl)amino-134-oxadiazole-2-carboxylate;HC Red No 3;2-(4-Amino-2-nitrophenyl)amino-ethanol M-H;M-H;M-H Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 196.0729 176.3 3;3;3 196.1425_105.2 488979.3 383368.9 518784.6 522739.1 567278.1 1729734.3 851221.3 692158.9 1008618.1 2189245.6 1301538.8 826776.6 546471.3 303148.5 466602.2 721796.2 575007.3 1096241.3 855370.7 1471004.8 1612236.8 1494648.8 788299.3 899654.2 1040589.7 603019.8 587868.5 640878.5 1720023.9 1672425.6 728721.7 1123611.3 1584195 857338.3 838377.4 1037188.1 2013358.2 948771.5 522048 1315772.8 202863.4 1569147.5 1399674.7 1173491.8 1282279.2 1081887.3 930042.5 586585.3 559068.3 543390.1 475989.5 501392.8 719589.4 740312.7 1553796.2 422872.1 1422340.2 2050798.4 803133.6 485785.8 1426892.9 1747533.9 244126.4 837787.8 1023805.5 2110834.6 666227.5 697007.4 1412154 1353107.1 1355317.8 1699265.6 1438625.2 1004699.9 745519.7 770063.5 670209.9 1110358.5 1018319.4 1615106.4 661548.5 905912.7 1184259.8 551644.5 815137.1 531023.1 1006283.1 385169 845682.2 1062891.1 507584.7 510583.1 534540 384710.1 820814.2 901973 1616199.3 663579 654711 441841.5 472230.1 635307.2 622440.5 730475.2 2029239 949565.9 1013837.8 838752.4 1712850.8 1318904.2 894542.1 584266.7 1482073.3 702439.7 2195359.9 932134.8 1995790.5 859814.5 695020 785339.9 145398.7 1798055.7 1128122.3 624622.8 1170843.7 1172122.6 1517821.2 744073.2 827045.1 748566.8 383905.1 1459924.9 1098292 809776 593132.6 734040.5 735377.9 0 640814.6 1091746.5 880428.8 1459584 173344.7 207077.5 1381608.9 1389905.5 821442.9 824840.1 542339.2 558754.6 746302.1 625584.1 773153 320822.1 2802026.6 427427.9 811570.9 530756.4 616421.4 1013939.8 695072.8 937994.1 797813.9 1772482.8 1273937.6 1763327.7 1609654.1 1216194.8 704835.5 633074.4 996358.9 883491.4 504655.2 683927.6 648649.7 713838.4 1371109.4 499471.9 1788487.6 1073606.3 1136148.9 490553.1 888262.9 1149862.1 1116270.3 897077.8 1115063.4 914784.9 605821.8 850184.8 451850.4 609225.8 1516866.4 1302167.9 1753456.2 551877.8 969219.7 1002765.4 527601.4 565572.5 714294.6 693065.2 1503595.7 1449092.8 781343.4 1190465.8 813227.8 803549 966189.3 649337.4 877601.5 1043884.2 921757.7 757563.6 1016733.7 682189.9 3272276.9 1007261.5 880904.2 1137592.7 1720892.4 947994 677742 656708.9 1803221.3 1114320.7 910385.5 626772.6 525697.7 437467.6 1507058.1 653427.4 809098.1 606833 0 932453.3 0 766302.5 936784.9 1095281.9 410112.1 1274266 939205.1 684733.5 714674.2 571075.8 702471.3 196.1425_105.2 C08486;C09837;C09861;C09863;C11338;C12300;C12301;C12302;C12306 Ethyl(EZ)-decadienoate;(2E4Z)-24-Decadienoic acid ethyl ester;Ethyl trans-2cis-4-decadienoate;(1S2R4S)-(-)-Bornyl acetate;Geranyl acetate;Linalyl acetate;Bornyl acetate;(1R2S4R)-()-Bornyl acetate;alpha-Terpinyl acetate;p-Menth-1-en-8-yl acetate;beta-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethenyl)- 1-acetate;gamma-Terpinyl acetate;Cyclohexanol 1-methyl-4-(1-methylethylidene)- 1-acetate;p-Menth-4-en-1-yl acetate;Allyl cyclohexylpropionate;2-Propenyl 3-cyclohexylpropanoate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N;NA;InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N;InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N;InChIKey=JUWUWIGZUVEFQB-BEYHTBJANA-N;InChIKey=IGODOXYLBBXFDW-UHFFFAOYNA-N;NA;NA;InChIKey=TWXUTZNBHUWMKJ-UHFFFAOYSA-N 196.1425 105.2 2;2;2;2;2;2;2;2;2 196.8113_29.1 2870409.5 8196256.1 8456288.8 7427494.1 1729700.2 1921005.3 1961998 1483995.6 1777751.2 1649993.6 2141125.5 1271098 1655837.2 2119583.4 2109271.7 1544861.9 1557375.8 1519737.8 1572402.3 1526475.1 1362522.6 1899758.6 2355853 2538921 1736025.9 6001645.9 5147508.2 1839842.9 1415890.7 2373290 1585228.8 2181685.7 1463539.2 1487476.9 1163650.8 2048194.6 1416911.3 2112971.2 1645421.4 1668737.8 1930795.1 1589801.2 1521338.7 2337531.7 1224296.2 1970169.7 1650858.3 1572708.2 4868589.8 4743691.9 5680344 6269538.3 6340177.5 5345321 1360281.1 1527134.4 2778902.9 1759652.4 2102897.2 2398809.6 1657235.1 1877185 1934333.6 1744596.2 1487535.4 1814377.4 1689986.9 2136106.9 1524313.1 1944007.4 2202551.5 2166383 1868780.5 1772637.5 4267161.2 3247165.4 771552.1 1337206 1330153.8 1873677.7 1991222.7 1284205.6 2339655.7 2018500.7 1743068.6 1868003 1183490.3 1764407.8 2091650.4 1697162.2 2739019.1 1823135.7 1989372.8 2116386.1 1983392.7 1734076.4 1860078.8 11010069.5 3677675.9 2760980.8 2143491.3 4877224.8 4166408.5 1470266.3 1764972.2 1915217.1 2006492.3 1641651.2 1426149.3 1677086.3 2085062.7 2002368.8 1952655.8 1767608 1393480.9 1782833.2 1411659.5 1829148.1 2298015.7 1559534.5 1900063.2 2171552.5 2086632.2 6332626.3 1588468.4 1702047.3 1225644.3 1402452.8 2112186.7 1621291.1 2134983.4 1809191.6 1774155.5 1666194.3 2004016.3 2370322.3 2888375.1 3949410.8 1505552.9 1533239.5 1858560.2 2050400.8 1967860.9 2104320.3 1976516.8 2324973.5 10431391.9 4953260.6 6791620.5 3285446.3 4566572.3 2615264.1 2750619.8 1569620 3708990.1 2048576.7 1953259.3 2030892.7 2423651.5 393012.4 1178197.5 2615360.7 1476961 2006913.1 2114777.3 1420707.7 1988955.9 1540089.8 2319992 2750165.4 1707853.5 3245090.6 1390172.5 2772360.5 2669602.7 3262627.4 1969572.1 2448368.9 1551855.2 1691224 1884545.9 1271434.4 1942476.4 2205312.9 1964620.1 2132341 2690892.9 3019559.5 2127932 2339619.6 1631481.3 1251852.7 1669275.1 1119082.6 1480397 2637451.3 8638252.5 7017899.5 4170232.7 1538467.6 2371420.5 2870015.8 2190700.3 2352460.4 2764019.7 2713685.4 2707567.6 1308100.3 2083307.1 2378620.3 2716843 2035045.8 1828784 2133706.4 1307940.3 2043049.8 2007957.5 2979632.4 1567562.4 3558731.6 2561532.1 2139281.5 5595095.5 3867783.9 2071785.6 4182642.1 3911491.2 3843912.5 983455.9 1018753.8 3082445.7 3267204.8 1440110.8 3197666.7 0 993996.1 1442188.8 2252786 695592.7 0 3249911.6 3252713.4 2274346.4 4005830.1 1920543 6704089.5 1451346.3 196.8113_29.1 - - - - - 196.8113 29.1 4 196.901_124.1 604291.8 4192890.2 857449.5 1554840.5 788848.2 899111.3 729926.7 843739.6 1795362 1709868.8 2605578.2 509945.6 1587392.6 530511.9 1764564.2 518342.8 1631236.9 894225.7 1852124.8 588959.5 705148.8 1801610.2 1525000.2 561745.3 2696710.4 1375132.7 2292929.4 1230918.4 2086664.6 1558558.8 881018.9 575301.6 1663116.4 501235.1 1607332.3 1665702.3 407084.6 681250.9 1555819.9 715748.3 974648.1 1063069.6 1137377.4 1247070.6 980674.1 2529611.7 1094032.2 1918677.5 3330123.5 2178530.2 3133477.5 3944780.4 1670139.3 1362480.9 1919870.6 1437431.3 1306245.1 1387689.9 533446.5 2128865.1 1845061 1494608.8 2792048.6 715147.1 981527.1 49475.4 778183.7 1568705.1 722819.8 1607802.5 0 1974639.5 662492.5 1765455.1 1476625.4 2215585.2 534634.1 1259401 700615.1 1076962.7 1705272.3 1618900 1022434.4 1144698.4 0 1190538.2 1739903.5 1134733.4 678146 1316460 1852484.4 1219686.3 3856701.5 1622089.6 1996189.1 1862270.7 1571989.1 2722199.9 2722404.5 1469076.3 3922039.8 2357760.5 2320555.7 1691673.9 684197.1 586908.2 1181252.3 1955718.1 82753.2 1366525.3 1718119.6 1240000.3 1271967.4 1336866.8 1472498.2 778593.7 139223.5 1276630.3 1390523.3 115054 1223869.3 2063201.2 1984007 1973315 1737264.4 770658.2 1935804.9 731878.8 660396.5 1351807.1 1922516 2092665.3 1436167.9 1364837.2 1902152.9 1896150 1640108.6 1267396.1 885499.9 1771687.6 1836393.5 606893.2 1352423.3 1147332.6 1574377.7 1831080.9 3021014.8 444098.5 4504459.6 500848.6 2894714.3 1179005.2 941395.3 2169325.3 1483505.3 253817.5 1346079.4 1000582.6 1362952.8 755682.3 2264357 1034299 791255.8 1035393.7 1143781.3 2839993.3 0 1841864 1618523.1 1332722 1396921.8 1105275.3 2704792.7 2674165.8 1925350.6 2162717 1416736 1433281.1 724851.5 2590732.4 2662884.8 1427723.3 217403.8 1457245.6 1928414.7 763209.8 2193956.8 886383.9 1300568.6 239977.3 541127.2 1765738.9 0 871031.6 760165.9 968658.7 2806408.8 2708655.4 2246600.9 2899343.2 2249005 2347939.5 1729107 941624.7 2403420.1 1480254 972680.1 1105174.2 963000 1588965.9 404184.6 646696.1 727222.8 439842.4 723086.4 830884.7 1232732.8 684934.9 500961.4 829508.1 1244833.1 572015.6 3150130.1 1714742.3 1507870.9 1530748.2 1149764.9 1574674.3 666449.4 1531770.1 1171022.7 3355026.3 1861543.7 741784.5 1880863.6 1571601.6 1065178.5 554561.5 1383679.7 1482401.1 396587.5 1152945.9 2292835.8 2113236.6 1881271.3 3412692.2 1613359.9 196.901_124.1 - - - - - 196.901 124.1 4 196.9104_149.7 1382918.4 1208551.2 987567.2 1310371.9 1821188.7 2578243.4 2083919.7 2138559.1 2372074.2 1514208.6 1528429 1788004.1 1491656.3 1513103.8 1693465.6 2080102.2 1726384.5 2174092.5 1652086.2 1396542.8 1139621.6 1351546.5 1508095.8 1632046 1499049.3 940271.9 1385206.8 1376552.6 1041993.4 1667220.3 1479033.8 1794688.7 904121 1116895.5 1463975.4 1830445.3 1327221 942542.5 1033696.7 882863.7 1164999.5 705325.9 1313104.5 1011289.4 1881025.6 680350.3 1650251.5 1579935 1039755.9 570857.3 1871793.7 820801 1077504.9 865154.3 833631.6 1491889.8 1591837.2 1301440.6 1202757.3 1003433.3 1562017.2 1267530.6 981535.9 1593733.1 1503006 1065417.9 2172681.8 1253808.7 1599456 1374607.3 1541738.5 1354226.5 1321191.7 1435071.7 957218.9 1315829 1395074.7 2149793.4 1742625.9 1669304.2 587364.3 685824.8 2091460.3 1016935.4 1832712.1 1777127.5 1224679.3 1951501.1 1434759.9 2146438.8 1941426.7 1441063.7 1730731 2161746.2 1012770.9 2481220.3 2327775.8 1275605.5 1546656 1176084.2 1570281.5 1454654 1530512.2 1774415.1 1488526.5 1531445.6 1693233.7 1083882.9 1176543.2 956645.6 1224232.1 1130744.5 1782722.3 1401058.2 1281893.6 1221313.3 1844103.3 826258.2 1811273.4 1350943.2 1309509.5 1653078.4 696968.1 1295031.6 1287380 1645583.9 2269222.5 1969348.2 1914662.1 1148185.8 1284533.5 620263.1 1217836.6 1995300.9 2082864.8 2229134.2 1288525.6 2339602.2 593050.8 1390046.1 1807149.1 1880559.9 621300.4 1511912.8 2171175.4 1417646 686462.4 2166140.1 1680457.5 1951984 1241994 1439458.2 1931568.7 1960969 2231137.7 1371374.5 1201314.5 1368137.5 599257.4 1333927.2 1399611.2 1205434.6 1109925.5 762139.7 653072.9 2137541.4 2107849.6 2194142.4 1069959.4 1925622.4 1205628.1 733895.9 1720657 1322399.2 1106609.7 1846015.7 1333403.4 1777101.5 1803561.6 1873761.1 1941444.1 1656777 1502690.3 1832947.3 2098318.6 924099.5 1596386 1900965.5 554910.9 2024506.8 1878734.1 2129329 1316840.3 1401363.6 1248824.7 1912372.9 969071.4 446517.9 1828392.9 1717733.3 877883.2 2034941.8 2231485.5 1088142 1630127.8 2101770 1738424.6 1909895.7 1779352.1 1484431 1954606.9 1731015.8 1315901.6 1325007.8 1068765.8 1801438.8 1305500.1 1691318.7 1118833.1 1369722 1475041.3 651603.7 1473748.1 1447002.2 2363161.1 1468019.2 1367710.3 1633401.1 1704532.6 2017467.2 1699570.3 1528301.8 2207194 1233183.3 381474.4 1569706.3 768637.2 885434.4 1118305.6 857878.7 1650613.6 2539188 2093352.2 1062843.1 902957.1 660955 1699415.6 196.9104_149.7 - - - - - 196.9104 149.7 4 196.9232_36.9 2324937.9 4042328.8 0 0 2121251.9 1116009.8 1700163.7 1351168.4 1615125.8 1206497.7 2026976.1 798878.8 1019632.2 1605962.9 1763265.6 1850979.2 2463918.5 1464688.5 1756927.8 3151932.7 1683217.8 1982848.4 1186324.4 3881041.6 1938110.6 0 0 1596669.4 5078928.6 2118763.6 1769161.3 1434996.6 648496.2 1684386.1 607979.3 964926.4 2148679.1 978962.3 0 2995265.6 2681618.6 3768079.8 1026056.3 1836703.2 1433351 1948735.3 2211922.1 1266392.4 0 0 0 0 0 0 1204060.9 1406337.3 682296.1 1073030.2 2272916.2 3581842.4 1804293.3 3489444.9 2734308.4 1464738.5 2672653.6 1650664.3 2339459.2 1769262.6 4060696.3 4619197.9 1861027.4 2319480.4 1373782.2 2117351.5 0 0 1270447.7 2164915.7 1089084.6 4682390.9 1704420.4 5947107.3 1856127.1 549523.6 457929.8 1941248.3 767132.7 1862562.8 3173192.6 1007394.6 1377509.1 702604.7 1097800.8 730923.4 875396 960846.4 1460964.1 0 0 5397371.1 0 0 0 2451057.1 2387304.4 1943497.8 2147063.3 2704237.9 1366054.4 3672536.2 2052362.1 2353849.3 2682720.6 1654835.8 2174689 1548894.2 1299785.5 1035960.4 1367232.1 1207191.1 1241590.7 1210860.9 1298920.3 0 1367483.5 1149838.3 946706.4 957636.8 1208258.5 1668895.4 2035917.3 1265259.6 1352023.1 1547486.5 1918180.6 1101725.6 1388801.2 1334134.2 1221975.1 1292649.3 1332165.5 1861385.5 1640359.6 1316644.4 1302944.1 1366457.3 7070817.2 0 7761164 0 0 0 707753.9 489726 728224.7 2178935.6 2673231.4 0 0 1698057.4 1944227 1863105.1 1150281.4 775859.5 0 4251715.5 768069 3134791.3 1884368 842966.7 1078630.2 1133864.9 2030953.1 0 0 1377800 2336351.7 3679062.9 2121176.8 2718567.1 2007793.8 1621466.9 1213006.1 1981446.7 852532.7 1402896.8 995747.4 4070974.6 2803509.8 1536874.6 1411618.8 1532534.3 2706318.6 1089019.5 1618019.5 1336444 0 0 7457485.4 4966878.3 0 0 1157452.2 1865556.1 1178531.8 818205.1 3591451.8 3651849.1 1701289.5 1381164 2191954 2058894.2 3894396.4 3420542 2348703.4 3849751.6 1825629.4 3185393.8 1523900.4 1145025.5 1383471.7 3760283.5 5808383 0 2880161.3 2754171.6 1537518.2 2205041.1 1881627.5 1404532.5 1783773.6 868535.8 617072.4 827700.7 1110370.4 594061.4 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406904.7 790404.5 422768.7 596779.5 460411.9 447377.4 282849.6 517539.3 524565.4 484782.2 528450.1 450844.5 458609.2 987640.3 548762.7 420624.5 400013 283431.2 514314.1 501075.3 582824 476181.5 637784 1106677.2 350300.8 426634.8 366359.7 514085.7 558003.2 463688.8 498753.4 514291.5 577843.2 587130.1 475099.7 421773 367642 350730.2 406715.2 555991.9 463955.2 525355.2 488924.9 455501.6 437949.5 300821.3 264051.7 400202.6 635042.3 581884.4 197.0044_145.3 C06722;C13085;C15606;C17211 12-Dihydroxydibenzothiophene;Sodium glucuronate;12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M-H2O-H;M-H2O-H;M+Cl;M+Cl Multiple NA;NA;InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 197.0044 145.3 4;4;4;4 197.0223_167 979510.2 605810 613230.4 496837.7 591871.9 859805.2 768877 759041.8 834354.2 758344.7 945065.8 636723.2 787123.5 851029.3 906369.7 933888.9 892844.6 908877.5 941001.5 677061.1 725635.7 808073 736907.7 730481.9 759391.6 804378 649390.4 894691.3 701143.7 857653.9 848245 730462.9 776846 1000468.4 784150.7 971577.7 872589.1 1097465.4 943244.8 1096358.9 1074678.4 1695507.2 1652343.4 1315761.4 1385572.6 1670755.8 1376577.8 1280198.7 1081864.5 1306947.9 928678.4 527489.7 661549.2 565669.4 566078.7 881697.9 864212.2 895004.5 1056103 1037053.5 372407.2 920517.2 862292.6 716247 966933.4 770722.2 769439.3 1115122.5 823283.9 783792.9 392375.7 1108378.2 1077833.4 1237418.6 844929 859550 1318970 1488256 1281471.5 1424871.5 1134059 1421400.5 1452051.3 1060052.6 1204607.1 751003.9 243872 1277911.4 1281777.5 978136.2 972992 1172088.5 1140679 1055852.1 419677.2 1186939 1064453.1 839785.6 831030.7 846175.6 587549.8 682222.7 513422 1190447.1 1192076.5 925179.1 1295697.8 785992.2 907096.3 834867.9 1137471.3 743347.5 811210 610190.2 804317.1 1067512.1 785346.3 1046372 599998.7 1223320.9 1203907.1 685324 842509.5 579399 834898.3 396388.8 1033821.5 1156753.9 1150549.9 1201042.7 1215314.9 889657.6 947983.3 670323.9 1281870.5 1288917.5 799946.1 754884.4 1245245.7 1418267.1 1291593.5 747822.6 1258812.8 1138560.2 1246069.3 1345468.2 1122674.3 1029147.5 635376.3 353813 497880.6 691100 537907.3 745993.7 699000.9 864103 942932.5 1195758.4 568854.8 1260500.7 969311 801745 1194376.2 1235087.3 521112.4 1236460.8 841899.7 761324.5 1068565 1046683.8 1233730.5 1304559.8 1273247.8 876080.3 695267.2 756313 1185028.2 896073.5 1232127.2 851308.6 807360.2 1010987.3 1286804.7 511993.9 578913.7 1377341.6 1318006 955370.4 1113708 207132.5 850740.4 1306615.7 1242253.3 1354807.6 1048435.4 1130707.2 1301173.9 969146.4 645409.4 641881.9 630742.5 563726.4 815508.6 649859.4 378316.7 890155.4 878953.4 1549757.8 1148377.8 1139671.4 1396470.9 1528986.8 947144.4 1428202.3 1506903 1421587.8 1070090.9 1106206.2 668461.5 1334018.6 956441.5 1377168.8 795196.4 786719.9 618487.4 607949 1109224.3 936770.7 1203932.5 1280477.1 1280925.8 529060.5 647263.8 1063053.9 705645.5 783877.9 946674.9 1141593.8 1182278.1 826010.6 1215534.9 1086788 541389.1 835621.8 830106.9 837722.8 1046259.1 197.0223_167 C18653 DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol M-H Unique NA 197.0223 167 3 197.0432_24.2 15238872.6 11886370.7 15166661.4 15217644.8 21986728.1 32406817.3 23251206.7 37902204.2 29130593.7 25019682.1 9759520.8 29939960.6 27298914.1 25755772.8 23295898.6 18972511.2 25791151 27333069.4 20729042.5 17234768.1 24135407.7 21963337.1 21317087.3 24216139.2 16936179.6 15596134.7 16122280.5 20735085.4 23490615.6 9376865.2 25643637.1 39846947.5 8868681.9 19917298.3 27127450.5 8897677.1 22726937.3 16391088.9 31708798.2 32681853.4 15973545.3 26717045.6 21107938.7 15893360.9 25473626.5 24393394 21914986.3 30956825.7 15549038 14718613.5 13436022.7 11793649.4 15955404.8 14814543.7 32417184 20830804.3 25842057.8 25451155.9 21606194.4 26614378 41482574 31724211.3 18705265 30085482.3 40833614.6 28417374.8 18318638.8 23363998.9 22460795.2 22621926.9 24753873.5 19806050.4 19752488.7 14879525.1 13327856.2 15097526.5 17602478.6 24246019 19970682.2 20189710.4 19084173.8 18286098.3 29467362.4 20508271.4 28934163.7 16165465.1 27463176.2 18510172.7 31624944.2 15937706.3 18710959.9 23737391.9 19933872.3 12387375.9 26488709 15612651.4 18601658.1 12495374.5 13493897.3 10650125.1 14659064.8 15614349.7 14544043.1 20336892.8 17864800.4 20236102.4 39521828.2 20121771.8 14065527.4 22423511.9 24537148.4 27097343.4 28140387.3 20772262 13353618.7 21616482.8 21108228.8 20792387.8 22951333.5 14710826.1 23352070.2 23623588.2 26889974.3 16196480.6 29131136.1 22172635.3 22378850.5 22350675.3 16394817.4 25425799.1 21250873.1 25779469.5 29089472 34020858.4 20581841.9 27898598 40316458.4 9120358.5 17548020.9 11652407.8 29860885.1 21579511.2 23435137.6 21182051.1 35396389.4 23140443.1 15968955.5 17784749.5 13270673.7 12557013.2 15652958 13060721.5 29604475.9 15311366.8 15797030 25723652.6 22264911.3 20570231.1 20040055.1 24388767.7 22259777.2 46764073.3 14006251.8 18475578 26484971.9 24506640 15708963.8 17157368.2 9431800 19630507.6 17063083.1 25922590.9 25946007.2 15514883 13560012.2 16798425.1 10659291.5 22894144.4 31269267 23734995.8 19613577.9 24312021.6 18225406.4 19051891.8 23212561.3 28921041.1 30324864.4 23157604.9 30295324.2 25670850.4 29325224.9 26772095.7 35693202.1 29290989.6 28549603.5 21573723.8 16265650 11171017.7 13435508.8 14207700.5 17023348 16112747.7 23087725.5 20609658.9 29294842.2 21909305.4 19146296.8 29307905.6 29507386.6 9112884.3 18315632.1 14454499.3 25326898.6 24842002.9 25665778.9 18713366.6 35055521.7 20741149.9 16988944.1 28923454.2 20695800.9 27335180.6 15443710.6 15481478.8 23578862.7 42526144.1 16392773.1 24199218.9 17004366.6 26654323.8 24046727.5 19885772.7 17600442.7 17049717.1 14887539.7 21485080.5 14409976.8 39928108.3 9186133.7 24459751.7 28470958.7 30621587.2 23608543.9 15644286.4 15277825 16382078.1 16853586.5 197.0432_24.2 - - - - - 197.0432 24.2 4 197.0544_42.5 0 6263156.8 4537268.5 4854155.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4058808.1 5527967.4 1263061.7 0 1964183.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3982885.5 3996820.7 6283257.9 5943029.5 2504514.4 3164811.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3426273.8 4137300.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4108373.8 4643233.9 6471498.2 5630465.8 4334546.8 4383780.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4936949.1 0 0 4332294.9 0 0 637548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3636696.4 4459921.9 5867269.3 5606114.2 4388966.5 3401439.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4844477.9 4243217.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3014035.7 2080681.8 6750313 4322215.7 5566511.2 5114142.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2802954.4 5408905.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3059308.6 3712390.1 4743456.8 0 197.0544_42.5 C19719 D-Alanyl-D-serine M+Na-2H Unique NA 197.0544 42.5 2 197.0608_62.9 186463.1 83480.4 259426.5 262445.8 853915.5 0 151736.6 0 59421 0 0 0 0 0 16879.9 0 0 130953.9 104890.7 0 0 0 315049.4 0 0 452277.1 390995.9 72464.4 0 0 0 0 18919.7 0 113164.3 2100629.7 0 0 0 0 1282673.4 0 0 0 45219.9 0 498540.9 0 350604.2 415952 81857.6 130336.7 199042.3 255086.5 0 0 574184.7 339020 0 0 2228467.3 87795.8 0 0 227827.6 337205.3 0 200638.7 89437.2 104707.1 1703799.4 0 51186.2 161991.4 229636.8 320057.1 0 0 0 0 163083.3 0 0 0 127948.2 0 93705 0 0 233354.1 0 140064.9 0 111673.9 0 312863.3 0 279877 577142.3 231972.8 266697.8 581538.7 488309.5 0 0 270788 703264.4 257335.2 0 0 0 427747 0 0 0 746753.4 58517.9 72680.8 403574.4 87168.4 0 0 0 668950.3 0 66236.7 72859.1 656136.9 48729.7 71467.2 0 483019.2 566273.9 0 0 0 0 47653.9 109906.3 0 0 0 427829.6 669859 0 215092 381321.6 538123.3 252276.2 118826.7 339160.7 263582.4 0 88525.6 174943.1 0 178612 1429338.3 162512.1 110207.9 82830.8 0 0 74935.7 0 1128589.5 68237 0 0 181488.6 71744.3 0 0 216589.7 347565.1 0 0 111221.3 0 2164871.7 0 832572.1 0 0 0 0 89215.5 0 0 0 0 456975.6 0 0 96359.7 0 308306.1 105892.2 128623.3 101918.4 133806.6 174929.4 0 0 939875.3 0 268915.8 0 0 0 0 237316.5 402023.5 142577.7 0 0 0 1999389.3 0 0 0 0 172480.3 172230.4 0 0 0 0 0 417756.5 0 237106.9 52212.2 0 5008.8 0 0 0 0 0 0 1330959.4 60726.1 127569.7 185285.6 71137 0 197.0608_62.9 C07717;C07724;C08447;C14230;C16926;C17856 34-Dihydroxyfluorene;12-Dihydroxyfluorene;Dehydrosafynol;(2R11E)-11-Tridecene-3579-tetrayne-12-diol;4-Hydroxybenzophenone;(4-Hydroxyphenyl)phenylmethanone;Capillarin;Atractylodinol M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 197.0608 62.9 3;3;3;3;3;3 197.0641_56.6 77388.5 384442.9 1100321.1 0 83585.8 0 106132.3 0 153306 294361.7 0 0 140162.2 0 78638.3 0 0 189576.8 142621.7 0 65739.4 132820.4 236380.9 133242.5 0 0 60917.8 111495 746874.9 79357.8 0 59067.2 126643.2 0 0 121965.4 152374.4 148007.7 0 217072.3 86934.5 495820.2 55910.5 0 101333.3 97495.3 119303.9 0 0 73700.1 286717.7 650024.6 745725.1 0 114406.5 46784.8 183549.1 156735.6 77490 41109.3 130590.9 102965.3 0 99351.7 102572.8 0 78942.2 108752.8 170623.7 64402.5 94648.3 649816.7 60176.9 0 604161.3 677290.2 0 102085.6 0 90453.1 0 129787.2 88472.5 42462.7 146450.2 62465.3 95409.5 50954.9 63399.1 56507 128232.6 439263.2 161434.9 0 35762.8 94363.7 121829.9 708936.8 0 263500.7 615524.9 0 1017427.5 134925.8 0 724341.5 123644.1 75584.1 177651.1 141959.5 0 112033 80402.2 0 96083.8 435658.8 180830.4 67825.7 0 137515.4 0 0 0 71000.1 0 187032.9 0 122618.6 66218.3 110526.4 0 109765.9 136857 143303.3 0 105224.3 105833.7 0 228164.3 105060.6 85238 64869.8 97216.9 67133.8 148258.3 173273.4 0 0 0 0 387501.9 0 666361 142415 243880.7 68253 0 180478.6 130614 0 127329.8 105933.9 180053.7 157477.4 103530.1 128550.8 138680.2 133325.8 77666.4 97271.7 137153.6 113944.3 1208300 0 0 0 69173 0 202084.1 0 76267.8 0 88100.1 181175.2 0 0 103913.1 0 159949.2 137720.3 146863.1 114401.8 0 0 136964.7 116620.9 131968.7 85312.7 394475.9 118929.6 675072.3 30041.2 0 0 146573 0 83657.4 51270.4 0 0 187994.6 175800.1 120186.7 208810.9 70729.1 110396.4 102088.8 0 75765.1 965794.4 325881.7 108384 0 258374.4 0 80851 0 0 0 282494.2 0 298685.1 113725.1 130283.4 0 56671.6 108463.9 0 0 0 82146.9 0 165793.8 0 0 0 0 197.0641_56.6 C00308 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid M+Na-2H Unique InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N 197.0641 56.6 4 197.068_24 4978366.7 2393796 5655738 6138904.3 0 0 2894405.5 3095577 0 6073322.2 0 4088136.3 3569107.2 0 6023561.5 0 0 0 3792929.4 0 2137202.8 3046082.5 0 0 3193519.8 4090553 3346922.3 3364694.6 2641973.8 13884945.4 0 3782584.5 2246566.3 2240127.5 1241500.3 3869588.8 0 2225723.1 0 3938607.5 0 0 2335897.5 3723383 5240930.1 0 0 0 3851551.3 3483724 2287633.1 2899705.8 2357356.2 1812260.4 0 8663887.2 0 3632583.5 3828610.5 9048145.2 3585464.4 0 5408672.4 5143037.5 3878186.9 0 5525221.9 0 3158468.9 0 0 2455787.4 0 2940166.5 1411186.9 1624703.1 3097515.6 0 2355572.2 0 0 0 5625552 0 3964067.9 4274755.7 5811674.1 2422834.1 7535016.4 0 0 0 0 0 0 3801384.2 0 2511730.9 1842229.3 3068613.1 2790341.3 2443155.9 2706813.4 4884432.2 4058601.1 6656881.2 2034170.6 3984570.3 0 0 0 2476998 0 0 3697972.7 9676339.3 4393889.8 3608373.5 3676478.1 0 2969140.6 4156734.4 0 1947566.7 2946620.3 1986352.6 0 0 3525668.2 0 4643475.4 2434508.9 6590861.1 8601016 2610977.8 4691592.2 0 1182228.3 0 0 1617094 10380366.9 2929254.2 3152593.8 0 1944599.9 2362810.2 2320019.5 3423834.5 1878663.1 1527598.2 5522911.8 0 6829441.4 1860720.8 0 0 3046092.4 2235064.4 2826416.6 0 3425032.4 2318336.3 0 6582095.1 2880274.4 2272663.2 9310047.8 0 0 0 0 0 1829265.8 1622547.9 3102741.2 3096950.9 2847357.4 2432245.8 7603097.3 0 0 4810169.8 3578334.5 4145803.5 0 0 0 0 0 6249093.8 0 0 4798701.3 0 7067101.7 4060779.8 1614444.1 3319359.1 3209461.5 1794500.4 3033186.3 7670378 3383915.2 0 7158262.3 3233301.7 0 0 0 5454530.3 4833163.5 7763106.6 4161535.9 3601654.8 3865147.7 0 0 3138208 0 0 4254339.7 3371346.9 1254390.3 3941774.9 2518837.4 5171995.5 2766323.4 2896579.7 8199222.5 0 7715591.4 3414055.9 6528382.9 1916553.8 2871945.6 0 0 543098.2 0 2737503.9 0 0 2657154.3 3083465.9 2800853.1 2837423.3 197.068_24 C16366;C18498 5-Acetylamino-6-amino-3-methyluracil;AAMU;Cymoxanil M-H;M-H Multiple InChIKey=POQOTWQIYYNXAT-UHFFFAOYSA-N;NA 197.068 24 3;3 197.082_161.1 241580.9 233513.3 287827.8 302890.4 359638.5 337344.1 254140.3 293839.7 232649.1 358999.7 779184.6 253967.9 234369.8 246234.2 267089.2 295153.3 293085.9 417507.4 175782.2 290754.3 351038.8 248567.9 250967.5 426597.1 282304.4 232729 185095.1 241604.4 252140.7 701755.8 238407.7 238486.4 646168.1 330517.4 226085.4 362645.4 511873.8 245524.7 253421.4 358934.5 211195 233748.2 383758.3 318310.6 261593.1 353578.9 319221.1 253061.1 300309 214896.1 295695.5 307957.2 342792.6 351322.1 382786.2 202600.3 413090.1 321664.5 206043.4 300903.9 186923.8 281541.1 82364 255604.5 551559.6 316182.5 131705.1 454651.1 340638.1 351263.8 217126.1 334647.5 394428 207857 323723.9 209209.2 376172 125655.3 409600.1 376540.1 366864.9 251738.5 639780.9 257598.2 225900 537364.6 333162.5 446863.5 259629.1 240710.2 348877.5 316221.9 116531.7 230855.3 173071.9 398059.6 361319.4 369063.6 165118.7 345216.1 357604.2 102313.3 226877.8 622575.1 181010.9 221522.9 306753.5 247099.8 386470 443224.5 492121.1 271858.3 439810.8 404105.7 285484.6 364779.1 242426.4 450095.8 78505.1 116669.2 415110.9 436846.2 389675.5 228309.4 443241.5 167036.6 186404.6 252363.4 260290.4 355448.8 155682.1 398108.6 384719.1 468457.5 259269.5 233064.5 155336.1 268386 267809.7 236361.7 411705.8 399540.5 306864.6 357220.3 315894.7 385312.4 265937.6 398058.8 187100.6 230817.4 232920.2 166439.9 271822.4 338429 270542.3 269317.9 311692.8 365642.9 180497.6 469374.6 221364.2 416151.1 448180.6 223810.8 699381.2 427747.8 247033.7 264687.4 457266.6 307853.6 428772.3 256225.7 220358.9 449557.2 236504.7 529113.6 483154.9 277684.4 303396.4 238671.3 323202.6 164280 302517.3 203736.1 422563.1 311952.3 587885.8 243401.4 187827.4 410478.1 170006.8 297498.9 190130.6 338681.8 189765.9 204179.8 245053.8 238243 286021.4 250162.9 166456.9 186377.8 194065.2 508475.5 250756.7 390863.1 247994.1 412737.9 302224.9 207519.3 387439.2 115913.7 223136.8 341667.7 364549 366552.2 514570 415589.7 129941.5 463554.5 157459.4 538293.4 444164.5 404006.9 303411.6 385068 227229.6 397367.1 147177.4 332485.6 229941.8 513638.5 319567.1 474854.2 290360.5 333012.7 270270.8 398877.4 351709.2 346499.7 290245.7 269132.1 248198.1 93690.2 379419.1 126337.7 253416.9 197.082_161.1 C06579;C09853;C16644;C17454;C19180;C19244;C20789 cis-23-Dihydroxy-23-dihydro-p-cumate;cis-56-Dihydroxy-4-isopropylcyclohexa-13-dienecarboxylate;12-Dihydroxymint lactone;1-(34-Dimethoxyphenyl)ethane-12-diol;Paeonilactone A;2-Amino-3-methylimidazo45-fquinoline;IQ;Glu-P-1;2-Amino-6-methyldipyrid12-a:32-dimidazole;7-Deoxyloganetate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=ARZWATDYIYAUTA-UHFFFAOYSA-N;InChIKey=AYLURHVFAYRSHT-UHFFFAOYSA-N;NA 197.082 161.1 3;3;3;3;3;3;3 197.0972_185.2 896266.2 1089759.4 797181.4 762913.8 854865.2 557742.2 3097203.9 684671.7 620046 869015.1 45752137.2 3416707.9 621448.7 587311 15032006.9 637060.1 600775.2 867900.9 627531.4 649313.2 714737.9 21466547.2 2911945.8 38334059.4 995421.7 820813.8 838925.9 33108158.4 861459.6 2805513.4 595904.7 718248.5 695795.1 720044.1 900450 4778591.9 825759.9 4566106.8 3223064.7 905431.5 691599.8 612560.2 873572.9 937690.1 858601.3 3133167.3 649037 932960.9 851883.4 857813.8 1111989 0 0 0 0 0 763679.1 0 14267662.3 1054853.1 0 38014034.3 1201321 202877.4 31457112.1 0 0 7902582.8 8667532.1 18621323.6 0 16307038.7 0 0 0 0 13523187.8 0 0 0 23031514.2 0 0 464487.4 0 0 0 431501.4 0 0 31065356.5 0 25938192.7 2039175.5 0 0 0 0 0 0 1005299.2 701002.3 698083.1 806174.2 848526.4 819789.1 806941.5 681490.9 651512.4 591131 4783538.3 544938 652805.6 599346 723881.8 6941023.3 504415.4 36570043.6 677482.8 807047.2 547926.5 1493173.6 727290.1 700650 583336.5 530209.6 636665.8 5475376.5 1307953.7 800600.5 36593564.9 641353.4 736628.2 583980.6 693596.7 43890375.6 24065781.2 10833781.9 860856.4 695405.9 1140208.9 470984.8 564101.7 6178958.6 667236.7 718673.1 687381.9 674523.1 1084639.9 1820577.6 977061.5 1116826.1 716906.5 49653698.7 2652620.8 1072783.7 1182663.9 871363.1 759834.2 689097.1 1490768.4 710222.3 7685563.6 1131014.7 19431224.2 1253485.7 1308622.3 795940.9 8315586.5 1239192 4857068.8 32669298.7 2094616.5 1082693.7 1059253.3 1151296.6 1596005.5 25456400 1135595.5 1267441.3 1548758.7 829895.4 1222516.8 1217785.1 979027.7 1399309 3001063.1 933864.6 3352833.5 1135724.1 1809856.1 1412491.9 838018.2 1473235.8 1213763.1 1893148.9 1159912.5 1220082.3 1884679.1 557191.9 0 25120.7 0 16389992.6 9074451 967102.4 41745.1 22991361.5 256244.3 21736302.8 40729.6 0 822827.3 185812.9 0 29062602.2 349008 45620309.2 321226.5 0 161173.3 143859.5 70803.7 225003.6 38972.6 111287.9 21470151.3 0 1419486.7 0 529960.3 120719.5 5342816.5 17023009.1 152060.6 0 0 2507289.7 107941 201974 0 81076.1 83381.9 36071.4 0 434764.1 854825.3 197.0972_185.2 C14340 4-Phenethylphenol;4-(2-Phenylethyl)phenol M-H Unique NA 197.0972 185.2 2 197.1184_148.4 297630.6 303415.5 775955.6 726565.9 294225.6 345468.5 246169.1 352231.9 192021.6 285740.2 265475.9 233295.6 217958.1 337364.9 171330.6 121842.5 209384.4 148236.9 310282.1 184837.7 371659.6 320523 251187.7 166328.9 230660.9 777058.5 796810.8 272773.8 344859.5 308307 349952.6 199567.9 167444.3 196128.2 226799.9 221697.8 329856.4 300850.1 217959.9 302355.9 299492.5 266472.9 238232.8 318738 284555.9 149037.1 509488.2 184336.8 689183.7 940269.4 605853.6 296501.3 631403.2 669995.7 244985.6 220473.6 297725.9 331359.9 228372.3 312243.8 194181.6 148660.9 167131.4 241087 133367.2 167803.1 313935.9 274980.7 289826.8 178263.7 300304.3 249904.9 414019.8 273736.4 818622.2 1000363.3 302624.7 249383.8 171384.9 199472.7 273202.9 243262.8 384050.5 229581.8 461473.6 347714.2 281079.5 316334.7 360599.7 197153.7 97373.9 198534.9 178469.4 548546.5 230990.6 343794.8 416043.2 498839.7 883196.5 436605.9 693366.8 718480.6 774205.2 327251.5 280290.2 273276.1 165060.4 190587.9 411170 299797.1 157154.4 260024 141756.8 318026.4 133266.5 301969.1 205441.6 335650.8 291567.2 430153.6 375483.9 149987.8 96188 1022417.4 231001.9 190342.1 301998.8 330969.6 262585.6 266645.7 251262.5 257102.6 141470.6 181823.2 432033.1 421229.4 277471 249149.8 308267.2 179366.7 347936.3 295456.3 443143.6 272509.2 255096.4 236154.3 590451.8 744085.6 601697.4 304982 662927.1 941479.1 223521.2 172400.3 205300.8 152833.6 310401.9 267338.4 547275.6 319633.6 210418.8 229798.4 457462 112657.6 287756.4 229320.5 231716.5 563808.3 197954.7 260863.2 183631.4 190991.5 243394.9 812252.1 526178.1 308822.8 370890.4 272185.3 334695.1 236177 185062 266264.1 198476.7 266693.9 414841.6 175430.5 223276.5 257666.3 268299.7 231176.1 377381.4 176033.2 205863.5 416117.9 237526.8 485761.5 831041.1 806666.3 336138.1 237469.5 579756.4 554866.3 465359.2 127864.7 169576.6 149616.8 340112.5 313328.9 98644.5 293887.3 61559.4 281126.7 370207.1 268607.9 335887 294358.3 518804.8 358943.5 434764.8 266977.4 327352.2 162069.1 732268.4 462754 175394.3 62464.9 295785.8 139116.1 208766.2 387848.1 273327.9 763803.4 136219.2 230343.3 169686.7 326026.6 285714.1 200564.9 202629.4 343985.1 247336.1 394411 265762.2 807804 836000.5 545931.7 603584.2 197.1184_148.4 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M-H Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 197.1184 148.4 3 197.1456_101.9 0 0 59334.9 0 271980.6 108239.8 0 297234.1 160736.3 107043.9 0 418241.7 70386.2 51811 0 61265.9 106523.5 101151.1 0 103226.6 99338.8 83770.9 171523.9 0 98523.1 2563880.5 0 0 92098.2 79864.2 377155 75840.9 83649.6 165140 160253.4 88328.1 111970.9 232566.3 0 73825.8 0 82709.3 140025.5 276023.6 151108.2 169360 109323.7 177026.6 0 169292.9 0 228943.9 36460 0 214709.5 0 100941.8 140982.8 0 629657.1 89359.7 105977.1 0 0 0 200339.6 0 0 76648.4 0 0 87150.1 206032.9 80614.5 43125.2 26142.9 0 339339.6 348435.6 79289.2 0 0 244498.6 0 0 0 49330 0 369778.4 585532.3 0 0 0 0 60516.7 0 89827.9 99181.6 595261.8 0 0 547070 11528.4 0 112494.4 482326.7 513320.5 0 110276.6 82572.4 0 455219.4 100954.4 0 170128.4 0 175634 0 259278 153189 0 107038.8 139528.2 23216.5 56109.8 0 66227 1043742.9 271613 132697.8 0 21237.4 45208.3 173447.8 0 0 0 0 0 60123.4 156467.2 85097.1 0 0 60939.4 64818.8 177697.3 0 0 0 0 0 1131168.7 0 25308.5 0 0 0 0 0 0 273628.6 365687.1 0 0 0 51259.1 257263.9 0 0 0 0 0 0 0 0 0 0 0 14987.4 0 0 0 0 1417318.2 174913.8 0 0 0 0 0 0 36857.9 300829.5 0 0 0 0 274608.9 0 0 0 73240.9 29816.4 0 172053.4 1633118 0 60267 0 0 0 166794 320272.4 283128.1 0 82708.5 0 0 120557.4 12682.8 0 0 0 10953.9 0 0 0 0 0 49123.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.1456_101.9 C14156;C20737 delta-Tocotrienol;6-Geranylgeranyl-2-methylbenzene-14-diol M-2H;M-2H Multiple NA;NA 197.1456 101.9 4;4 197.1548_153 6560242.2 5186647.2 5809126.9 7068952.8 8089221.6 13900011.2 6220370.4 4625397.8 11588487.3 33412429.9 16400330 6472162.4 7570192 3763075.6 6719216.2 6186929.5 5075793 15194360.7 13706442 21338574.3 27293146.1 15485758.5 6518490.9 6009493.6 14555059.5 8144789 8098462 10848319.4 17957058.8 20744219 9137191.9 10163024.8 19004604.5 9382724.2 4765489.9 9459941.4 19556853.4 13421196.9 5809359.7 14991474.1 2487962.8 11438987.7 26579985.6 13554293.1 15790047 8244010.9 11393022.3 8017097.1 7477115.6 7313062.9 6660549.4 7880293.8 10400411.8 10076170.2 11492688.4 2840261.5 17466521.8 23976305.6 6396154.3 9064915.6 14893644.1 17835851.3 5419879.7 7817354.4 11424293.6 23139129.5 4898021.2 7056679.7 10517626.1 16584021.6 16022718.6 33204757.2 11710546.1 19887533.9 9676278.9 9646308 5117096.6 8367035 13428874.4 16340577 9081361.5 8565863.8 11903020.2 6497471.6 4814185.9 4000405.5 6543334.7 3814187.4 13417470.6 10451957.5 6441733.4 6319736.2 10206720.7 6959381 9540698.2 11789965.1 31102299.8 8480186.9 8435363.5 6816446.9 6311599.8 7753447.6 7869975.7 6821761.7 26383264.7 8206978.5 13279591 15546187.4 22801481.9 18553208.8 8196582.3 7919343.7 17195699 5981642.2 26828097.6 8561005.3 30782589.9 6750243.7 11657431.3 9514817.5 2224618 17388096.3 12697216.2 7816527.2 15999622 17238849.3 8318730.9 8261701.7 8065787.3 7466608.1 4559248.3 16808131.6 14531726.3 11236145.4 9419940.7 6225115.5 6394502.3 4351667.6 6379645.4 11853595.2 9672002.4 19519293.5 3167255.9 2851969.8 17821725.6 17339341.6 11376303.7 11415369.7 8174846.5 6573414.7 8531033.5 7196001.9 6970032 3385372.9 12732645.6 5374645.3 12430058.5 5085640.6 7148175.9 23177431.7 8782857.2 7040794.7 8509255.8 19412259.1 15062505 13297896.3 17983666.3 14696027.8 16795818.3 9055641.4 9313720.4 7770826.6 4829072.1 8472378.7 7422031.5 5275620.3 19852889.1 8829458.8 22543262.7 12443122 38005098 5904113.6 7925009.9 14554301.5 14485714.4 9876243.6 11282033.8 8571726.6 4631494.1 15199320.4 2994790.1 5918122.2 15706776.9 17135331.5 20997699.6 5500889.6 12014643.3 8413155.1 5731597.1 6328087.7 8092007.4 7991212.5 18263098.1 18252503.5 6558969 11313980.4 9871086.7 6905698.5 7819807.8 11947751.5 10044066.1 12336143 10214452.5 9793921.5 11840275.2 5762091.7 41089248.1 8469771.5 9487880.3 13710395.9 23417011.9 12441700.7 8200920.6 7911067.7 22902302.3 16723994.5 8173906.7 6290651.7 11259547.4 4300727.1 17444774.1 7566364.6 10293147.2 12811379.6 8042898.3 10264547.2 1733498.1 9932830.4 14831173.2 14340294.7 3477876.5 20707936.1 6739604.1 8060129.5 7838543.9 6052023.3 10117158 197.1548_153 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M-H;M-H;M-H;M-H Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 197.1548 153 2;2;2;2 197.757_28.5 796602.6 5415732 5413858.4 4140045.5 0 0 0 0 0 0 0 658209.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3392330.8 3476295.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3024666.7 2372254.6 5329503.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5369566.9 2439694.9 1547588.1 0 2164142.3 2642512.9 0 0 0 0 976518.8 0 0 0 0 0 0 2750795.5 1654855.9 0 0 0 0 0 0 0 3310933.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2281221.4 0 0 0 0 0 0 0 1275241.5 6716527.9 3742511.6 0 2106710.4 3820659.2 2285931.8 3203848.7 0 0 2341627 856122.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2894805.6 0 0 0 0 0 0 0 3296259.1 3893680.7 0 0 0 0 0 2113143 1609302 0 0 0 0 0 1794726.9 4627504.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3336726.2 0 0 0 0 0 0 2799803.1 0 0 0 0 1665074.9 0 2575486.9 0 0 0 0 1590571.7 0 0 0 0 0 0 0 0 3297712.8 2343408.7 0 0 197.757_28.5 - - - - - 197.757 28.5 4 197.8079_28.7 212588174.1 500579822.3 484425196.5 452480931.9 144600114.4 125910396.6 158229416.7 144840553.4 146050359.7 157320088.9 166839995.4 138890622.3 135012814.3 132537892.5 149210513 138026009.9 120118922.2 127871258.7 142576601.2 139261843.1 139524615 128822117.5 138764030.9 124921386.4 126973879.8 380613071.6 317975035.2 129218841.4 119128872 139233697.1 124525908.9 124637006 130402361.6 127630900.1 115463574.6 125875382.6 123491453.2 120038335.4 134869001.2 131068767.6 119741346.4 125842497.7 122602823.2 120263585.7 133825003.4 126506984 114532447.3 120096628.8 329255919.3 306138928.1 343822186.6 278293790.2 57054719.1 52190762 160699465.1 174700285.7 138386396.8 176578617.1 152847133.7 185469144.4 128996522.2 174384678.8 163551199.4 190016830.6 134765146.7 141707527.2 158158127.2 167644743.3 147511303.4 166034374.7 157455079.3 152581001.1 174490641.9 160613816.6 281470364.5 114409452 116592781.9 141861547.5 152178029.2 165108903.8 192013435.3 152721564.1 189235924 166954770 148170788 142751763.9 134100804.6 159617815.1 180101928.8 140381624.6 162520138.7 183316799.6 172104147.5 131613674.5 107933222.3 139313457.1 130631486.6 734094098.7 255601421.3 170253230 149766562.1 185653500.3 271613282.9 139841797.8 85871152.6 132075959.8 131890228.7 156137620 94268021.8 173191009.9 165544378.7 184067870.9 193854996.8 154719369.3 137747768.2 141442858.9 147119432.9 154801705.3 184648977.9 147343853.8 142030231.1 143122664 149641385.8 417473454.9 124525686.3 134250266 143030847.9 149868292.1 147842893.5 146827554.5 132072749.4 147519358.5 144717544.1 151978743.6 134708501.3 201138742.5 188540406.6 261104883.2 111898166.2 146861753.8 169896977.2 149616935.7 172682364 164498072 172838061.1 221715993.5 652225549.5 295564023.6 84162966.9 52906052.1 282656552.3 194315650.7 217294686.1 133873908.4 114773933.2 155062077 118986561.9 129991729.1 190719654.4 36038200.6 179252242.4 192343684.2 132742336.2 133481148.1 225193056.5 65555240.1 187445264.9 134024165.6 174205637.9 151542983.9 175836533.3 175142099.7 115126626.8 145700044 187212130.3 164864550.5 167162964.6 186502271.1 159650073.8 185485387 170434518.3 156208815.4 131666481.5 256108588 141569117.7 184756981.3 203042286.2 270388427.9 238118439.6 162432596.2 195480234.7 117640869.4 145731734.9 132168315 139736431.5 192561681.2 562724743.3 220045354.7 59787215.2 51066953.7 127021423.1 145107144.8 106010061 182372849.4 122150438.3 193708328.8 234027721.3 178956233.4 168742485 176896437 154381058.3 225731947.2 216988357.8 214605366.8 131292641.3 228443290.9 199943937.7 257138221.5 130751798.5 170750365.7 233694991.9 205211646.7 69680112.1 10279082.9 230597142.2 284496299.7 292811099.8 252693471.8 205588462.5 137500849.1 178072978.9 219882562.6 185269615.4 163898289.8 69665129.7 98952960 134784254.1 188352200.1 154211748 110864684.9 118794536.1 180737657.3 190416478.2 333562903.9 131805690.1 31316253.6 166157770.3 197.8079_28.7 - - - - - 197.8079 28.7 4 197.9099_49 0 0 342720.8 0 0 0 176327.3 224254.9 0 0 0 0 0 178404.6 151249.1 0 803354.5 0 0 0 292335.2 182371 110832.6 344920.5 137998.5 0 0 0 172556.4 0 0 439828.8 377426 269273.1 367510.9 452901.8 163778.2 154273.6 0 126781.6 601469 0 247734.3 0 0 0 623809.2 0 0 0 0 0 0 0 0 0 188257.4 135177 0 0 442371.5 233530 0 87152.9 344844.4 170580.3 0 190928.9 0 518448.1 0 0 0 350262 0 0 0 73198.8 267879.4 424708 698267.3 0 220721.4 653178.4 0 0 0 136137.5 0 482635.2 0 0 0 318013 345587.3 0 75328.1 0 0 0 0 0 0 0 0 0 0 0 140194.1 0 528624.6 262772.1 140660.2 0 0 0 0 0 0 562556 0 0 143259 0 0 0 451571.8 198954.4 0 0 0 614792.1 277563.3 395552.7 0 558271.5 191850.9 0 165534 0 0 0 0 136525.5 0 0 0 0 0 0 419006.7 150894.4 0 0 167345.1 0 316142 0 0 301980.6 0 0 0 211382.9 306081.1 194622.6 0 0 0 0 174249.6 230410.2 0 0 0 0 0 272630.1 0 0 271173 0 0 824394.4 0 0 0 223691.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461346.7 0 0 0 0 0 702918 270182.9 0 0 0 0 0 0 0 0 0 78577.3 0 0 0 0 246715 0 0 244265.3 0 261402 0 0 0 84485.1 0 0 237180.1 0 0 0 0 439278.9 0 0 0 197.9099_49 - - - - - 197.9099 49 4 197.9732_25.3 10877953.4 5805630 8078299.1 6886734.8 14589542.5 10579424.4 17822714.3 14323568.9 18435180.3 15073240.3 15355968.8 11636362.4 18168706.9 20273992.2 19354292.1 24247705.6 13174010.2 16305945.7 16261800.4 19418568.4 13304109 11770393.2 17364248.7 17920623.4 18382085.7 8428266.8 8911424.3 18497597.4 8328796.3 20458431.5 15107962.4 16563543.2 18691392.4 18973434 12948957.5 16998944.4 22427818.6 17621993.9 17741138.5 20127889.7 17820193.3 12403914.5 22171555.1 16493172.4 16574935.7 15468021.4 11874649.6 10817897.9 10499474.2 8999989 4803694 3513739.5 0 0 18910118.5 23338014.4 13922191 15548921.4 12773588.8 15688863.5 13684190.1 19801727.8 12460545.2 15237039.8 12575559.2 16362066.5 15495557.5 17815732.7 15139420.1 14527457.8 19569997.7 13756432.8 19659147.1 16584396.3 3470762.5 3541550.7 17555316.8 13037421.8 13700700.1 15635367 13007257.9 17402145.3 12572333.7 18923307.5 16591728.8 18423721.1 20182699.5 19938720.7 13811494.5 16737720.5 18968657.7 20017525.7 15559921.1 19060437.6 15930577 16365144.2 17570331.4 8871311.3 5306015.5 3794132.4 3989188.9 6291270.5 4853288.5 18408301.5 9241793.2 13291604.2 12962733.4 15566764.1 14438314.6 15953349 15006753.5 17765893.9 16326114.8 17843325.8 14156362.3 17543621.9 20722212.5 17054921.9 11298819.8 17969871 17565774.1 14430236.4 16216860.3 5552362.8 18539599.3 17643346.4 16656999.7 14307513.1 19644457.5 17540685.9 14176133.8 14085630.4 17809436.7 14264325.6 21020903.9 20051364.7 15943694.1 0 15872815.1 17574561.1 16489049.5 19600542.5 20182640.7 14570171.7 17273129.5 18017070.2 4977361.5 6078612.9 4374787.6 2448732.9 7115085 8843173.1 14135409.7 14508548.3 18425995.4 17595565.4 18494448.1 13661771.6 15837217.4 9543912.5 19908396.2 13075292.3 18930500.3 21644847.8 20827185.2 13287591.6 17680347.9 17079170.4 14686555.2 17672894.5 16422761.2 19590439.9 17796715.6 8149278.7 11894994.5 18851609.8 14305394.8 10726869.7 14091323.9 17675045.5 18778734.3 15964405.3 15878530.4 20831341.9 14659125.1 15618363.6 16109307.1 15934618 16759827.9 19849345.1 16096567.2 17960825 18403052.2 10452042.2 18106651.6 17476677.2 8962296.5 10519778.1 88708.6 2489376.7 6754208.7 7767690.3 16620284.3 19176852.4 13038468.7 17297788.9 19667679.8 15213754.7 14695561.7 16849250.8 16038331 13153515.5 15411282.1 19157413.5 12950247.8 20069308 14032546.6 16470900.5 16317006.1 15160941.3 19334274.2 15188648.2 2907650.4 2377511.6 20031476.3 15964735.7 19847972.3 18793997.7 18254917 12776988.9 19074395.7 13938364.4 16409088.3 19041044.7 0 10641421.4 14775749.8 14679880.7 16840957.5 16968669 15563419.1 18176203 20951228.3 13414133.6 13037536.1 7776480 19870722.5 197.9732_25.3 - - - - - 197.9732 25.3 4 198.0521_139.3 504599.2 0 0 0 310445 543718.3 603749 0 731285.3 0 402788.4 382931.2 0 0 643277.3 316823.2 716705.7 584375.4 532801 414562.4 500418.3 578535.8 560844 561319.1 770442 708860.5 410609 814106 465509.5 750038.1 782812.1 782712 702131.7 642902 754992.4 680517.9 537355.2 1015811 536927.9 1257958.4 628368.9 569087.7 874559.8 1246013.1 799102.1 959159.4 415908.4 1383537.1 460503.7 774239.6 617554.3 393921.1 517736.6 342472.4 873862.4 589280.9 593139.9 628698.4 503618.1 743494.7 522863.2 706719.3 536552.8 642490.9 738391.1 721154.9 497138.8 585210.5 818616.9 503846 776830.4 637767.9 887832.1 594670.7 631314 929411.7 823155.1 108012.5 844981.8 636621.6 745686.6 779002.3 926191.2 915417.3 679787.7 326634.9 1190759.9 611070.3 481455.7 879687.1 655115.6 648650.6 568396.6 461684.8 703595.3 982801.7 1740432.9 419959.9 547357.6 721720.6 744750.6 682898.4 559547.7 224204.1 744857.5 910872.6 530922.6 956095.9 617775 737644.2 999765.4 419173.1 1101001.4 860671.4 991198.5 748318.9 974430.3 526747.9 737748.6 930581.1 424425.2 969549 297710.8 482501.5 842363.9 406271.4 428873.7 478263.9 559971.1 581214 509897.8 656752.5 647668.6 590317.6 996451.8 1218200 1052057.3 459532.9 1067309.4 660969.3 399977.5 727054 278033 783190.7 749228.7 415566 758564.5 454674.2 952146.9 712024.5 589922.5 738143.4 911956.5 296982.4 598101.9 617564.6 367944 674283.9 797356.2 804897.3 1009487.5 795809.9 1055085.9 566219.3 1026393.9 177308.3 565679.4 761459.5 603463.4 718918.9 1111716.3 779727.7 547642.1 420791.2 548482 665841.5 769269.9 502209.6 581375.6 560190.4 752152.9 190961.5 969913.6 649146.6 267562.1 1152397.8 361253.8 946424.4 328043.2 677699.7 1062371.7 764759.2 1088511.4 862265.2 505671.8 925635.3 465645.2 458164.1 616217.9 1057432.4 432467.6 522294.7 621010.6 1131624.9 565458.2 395022.2 422972.5 816679.6 556288 289754.9 567318.5 669828.1 439553.6 465591.9 837580.1 570549.4 695969.9 832489.9 1132805.5 882897.1 823261.7 481232.2 416703.9 709842.5 757424.9 787145.7 1044615.4 419713.1 1241425.1 754910.1 839081.5 547986.6 812227.4 729258.2 306522.7 641774.6 1308273.1 727241.5 716160.3 567369.5 769621.1 525915.2 527045.1 289833.1 335266.2 791075.6 828411.2 198.0521_139.3 C03584;C08289;C15178;C16402;C16414 3-(Uracil-1-yl)-L-alanine;Willardiine;Isowillardiine;5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone;24-Dihydroxylamino-6-nitrotoluene;2-Amino-5-hydroxyl-4-hydroxylamino-6-nitrotoluene;4-Amino-6-hydroxylamino-3-methyl-2-nitrophenol M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=AZSWUZQIIMMKOZ-UHFFFAOYNA-N;NA;NA;NA 198.0521 139.3 3;3;3;3;3 198.0707_47.3 0 0 0 0 82169.5 687111.5 91258.7 0 1540500.6 0 0 0 0 0 0 0 0 172599.3 196032.8 2718498.6 0 555150.8 58547.2 239002.4 405098.2 0 0 761223.1 576871.9 923681.7 0 0 83891.1 0 0 88301.1 0 372290.7 571197.3 0 0 0 0 3019042.4 0 1069446.3 0 0 0 0 0 0 0 0 0 230279.6 0 0 357512.9 628418.4 0 795454.6 202539.2 0 0 193913.3 276035 0 316904.7 0 661137.6 2011124.3 0 0 0 0 441176.4 0 0 248675.5 139584.3 210155.7 1208139 0 0 239382.5 233980.2 0 3699778.7 1789672.4 152964.8 0 124185.4 0 0 1055726 140088.9 0 0 2207879.4 0 0 0 492837.7 0 0 1352366.5 153023.1 0 311635.5 0 27561.2 1901966.3 0 0 58801.4 750399.3 0 73900.6 271646 0 2386022.8 0 0 224626.1 0 997561.6 0 1140837.8 500845.6 460344.7 12207.5 0 0 475395.6 0 0 0 269645.8 69592.2 75896.4 0 3041976.4 0 0 1021627.5 0 0 0 0 0 0 0 0 43707.9 0 0 196596.9 0 0 0 826981.8 0 0 2161698.6 1626057.7 0 118844.2 0 0 0 0 0 0 0 608401.8 560480.8 0 1976835.2 628756.7 0 764996.7 0 516281.8 0 0 0 0 0 0 839418.1 0 0 0 227661.8 851035.5 0 0 0 0 0 0 30550.9 232001.1 121524.3 0 934872.4 81614.1 380567.2 1969511.4 144330.3 117753.3 0 123403.5 0 0 489326.6 3237411.6 0 0 193484.1 1170495.7 0 0 160255.4 0 608321.5 0 1194391.2 0 0 0 0 1164654 0 587584.7 0 0 1793405.1 0 0 0 0 0 0 0 0 198.0707_47.3 C04351;C06746;C11487 (R)-2-Methylimino-1-phenylpropan-1-ol;N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=AAWZDTNXLSGCEK-RKGSPJAZSA-N;NA 198.0707 47.3 4;4;4 198.0748_24.8 14245145.2 22423197.2 20748451.6 17600296.7 29485520.1 24763520.7 18985311 27901339.6 27345104.5 31503549.5 23780160.7 25580825.7 22391885.3 26012190.3 19309692.5 22253092.6 25019434.1 29804531.5 23156662.6 22722720.9 28303491.6 31041855.4 19161332.6 16954229.4 19091116.8 17444834 17947510.7 22718090.8 31235154.6 21441307.3 28722604 31142086.2 18558525.4 22844734.7 21548809.7 17916244 19818025.5 16930574.4 26050723.8 28660907.6 10827669.5 25930564.2 22791142.8 23162557.1 30485224.1 23999628.3 21588702.2 27302797.4 18910660.7 18422177.9 25352182 26635108.9 20385806.3 17925583.7 25900502.9 19478162.5 22985361.6 25558464.1 18616508.2 29160003.9 34815919 34333196.6 20510002.1 25388689.4 33847755.3 26547695.5 24185563.9 23994804.6 20999096.1 19884540.7 36565942.3 22673893.1 23043521.3 20685946.6 17090203.6 19416373.7 17847837.7 25055474.9 21156815.6 23050146.5 17573820 22180720.1 27884912.1 20875633.6 25630617.2 24936735.1 24646125.5 21195009.8 30173162.4 17477336.3 19820304.5 15949876.7 21994453 15678960.3 24163441.4 18461513.5 27185918.9 18749756.1 18455269.3 24022961.2 26835885.3 18910733.2 20754849.3 18167483.4 22297189.7 18102378.6 27332547.6 26009503.1 19501529.4 29423570.6 24379094.6 25685124.3 25192374.7 22266213.6 23529574.5 26849779.6 19918255.3 27102798.1 24725404 19744300.2 21978990.3 30638330.4 25705689.7 22295353.9 28381633.6 27273223.4 17659638.3 23918042.1 20252402.2 27893565.1 21392028 27208740.4 26044662.1 30371154.2 21759889.5 21478354.9 25214360.3 10391651.2 18492531.8 15945121.8 27665174.2 25572297.3 23473216 19746133.9 27650908.8 26582111.6 19147007.7 21404511.4 25277273.7 24313421.6 17926480.4 17204892.7 28074465.4 25317439.5 12804697 21984189.1 17252637.9 23821029.6 23118846.7 24336790.8 25325034.2 29904524.3 17274989.2 20914446.1 28771063.1 18917565.1 19937320.2 22039271.2 25381267 16830320.4 20560884.4 18739392.5 25697171.1 20302551.8 17088504.8 17572320.3 21417813.1 22290726.3 31320122.1 24912399.6 25424699.6 25373960.8 21573079.3 21966059.1 29341308.3 28185117.2 24963388.7 19907164.5 30089295.3 29909484.3 24061935.4 28277729.6 30283879.4 34164600.4 25616263.3 24022002.1 18845658.4 10747227 24429545.9 25139729.2 19292171.9 19603177.1 25457503.3 19421971.1 26779075.8 22310158 27101420.9 27703839.7 21201363.7 20241837.9 19052579.2 19656537.7 25127523.2 25666723.4 31880605.2 20925262.6 25135254.3 22526040 21537489.4 28068068.7 21435357.6 31433493.5 19044315.1 18932618.3 21904911.8 37404112.2 23602483.7 27568949.8 19364451.3 22977803.2 26523884.3 23530829.8 21215901 19289340.7 9054312.1 20452581.7 14158762.6 31129355 19175083.9 27105447.5 24867353.2 28221235.3 18718375.1 19973901.7 19400224.3 28911663.2 19708612.5 198.0748_24.8 - - - - - 198.0748 24.8 4 198.1006_185.2 0 0 0 0 0 0 719539.3 0 0 0 6651296.3 763375.6 0 0 2339849.1 0 0 0 0 0 0 3208691.1 720346.6 5620371.7 621447.7 0 453806.3 4853680.7 0 611953.1 0 0 0 0 0 915349.3 0 896589.3 750495.8 0 0 0 0 0 0 697017 0 0 0 0 0 0 0 0 0 0 0 0 2275524.9 0 0 6460875.6 0 0 5228854.7 0 0 1120389.2 1313148.8 2960551.4 0 2682866.6 0 0 0 0 2111754.8 0 0 0 3799431.5 0 0 0 0 0 0 0 0 0 5360374.5 0 4220910.1 81368.7 0 0 0 0 0 0 0 0 0 265266.1 0 3746096.9 0 0 0 0 806395.4 0 0 0 0 1110882.7 0 5417757.8 0 0 0 289546.7 0 0 0 0 340233.3 920397.3 277196.4 0 5268476.8 636270.5 0 0 0 6426911.2 3589278.3 1877242.6 0 0 226337.3 0 0 954184.1 0 0 0 0 0 0 0 0 0 6124879 715192.3 0 0 0 0 0 0 0 1070537.7 0 2434092.6 0 0 0 1233756.9 0 752695.3 4009916.2 0 0 0 332084.5 0 3170129.5 0 0 0 0 0 0 0 0 930322.8 0 0 0 881288.2 0 0 0 0 0 0 0 0 0 0 0 0 1779831 613860.8 0 0 2756408.6 0 2503703.6 0 0 0 0 0 3601611.9 0 6071966.7 0 0 0 0 0 0 0 0 2422634.5 0 0 0 0 0 18775.6 1720996.5 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1006_185.2 C14340 4-Phenethylphenol;4-(2-Phenylethyl)phenol M_[-0] Unique NA 198.1006 185.2 2 198.1136_142.3 178575.8 0 0 0 170147.8 396217.2 183392.3 0 312669.1 234195.2 342007.2 236510.3 0 0 139574.2 0 186808 329014.1 208405.8 239540.5 0 212537.9 140337.1 176694.9 336784.6 203160.6 237711.6 261341.1 0 267036.3 191739.5 84006.9 154356.8 121820.5 174884.8 364846.4 333955.3 352358.7 406428.7 297880.8 515443.4 204025.9 234636.6 407109.4 423661.2 322631.4 177042.7 183122.6 0 0 198202.9 0 0 0 162841.2 69019.4 259453.6 202832.1 248969.8 325511.7 161112 284995 273631 303757.4 319856.3 276121.1 362649.6 105833.1 222407 276920.9 394008 334421.3 89054.5 278339.1 212004.1 215618.3 91056.1 0 336361.9 447167.3 188340.7 165521.5 212229.8 420983.5 130652.4 398286.6 112154.5 316200.2 409381.5 301889.8 343992.3 166814.8 301005.1 143260 424891.3 273846.9 166573.6 149372.2 211508.6 305603 319147.3 211660.5 229095.1 107256.6 223624.3 199179.4 440737.3 225555.4 403545.7 200485.3 218123.5 0 305213.3 250337.2 208430.9 163796.8 126250.6 235460.3 201788.4 218593.9 0 189455.2 225612 220379.1 429419.4 174389.7 406801.8 387751.6 250795.3 200114.3 114126.3 400355.1 366896.2 259247.6 417084 33411.2 243673.1 227878.6 152031.5 286063.6 233030.7 234403.2 0 190257.5 409632 323178.8 207089.9 298875.8 125613.7 268922 260861.7 241722.3 343120.1 228373.3 164892.1 355304.3 311125.6 286370.7 189668.8 345700.3 168200.1 108720.7 190125.1 306437.8 240497.7 369956 241714.9 376633.1 248218.2 255276.9 77357.1 214968.6 56354.4 263091.1 306500.9 251725.1 170725.4 196602.5 258969.6 59360.8 204665.9 62553.5 189674 245793.5 340214.6 337152.9 365559.3 171783.1 358573.4 274457 372468.5 0 229446.2 299000.8 133484.4 551168.4 245860.3 362925 355610.7 339867.9 238748.3 138843.2 195917.8 322600.2 207704.2 142101.3 177220.4 142677.4 170682.5 377020.7 212845 183814.5 266863.7 277910 298528.1 208965.6 329755.2 213664 236014.4 406207.7 252470.2 270880.9 295842 188044.4 281528.9 215966.6 301469.2 292689.7 187535.3 0 157398.1 160447.2 259807.8 171391.8 229538.3 201934.4 450003.2 0 397450.9 143633.7 492148.6 347404.2 91378.5 51131.9 294526.8 471663.9 429321.4 198.1136_142.3 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M-H;M-H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 198.1136 142.3 3;3 198.1136_26.9 758267.7 0 4958350.5 0 810864.4 777172.5 977979.5 0 1239450.1 615980.6 703292.4 867790.5 0 0 539048.2 5463177.8 316470.3 557056.7 889051.7 629393.4 0 628086.4 432127.6 510043.8 921675.3 324484.6 330849.4 769728 0 777561.7 908083.5 442544.6 1054751.2 631001.7 530507.5 805235.3 457119.3 597993.8 524100.9 703669.9 825030.1 1199698.8 647709.7 342620.7 816810.7 659313.8 700158.7 329055.4 5787370.8 0 322073.5 0 0 0 0 1962135.1 780654 1001054.7 470307.3 1021847.4 367401.7 86266.5 1747521.4 0 1325598.2 2559818.5 1708565.9 788435.4 1013059.7 2024200.1 1218653.1 796781.2 646832.4 1426300.1 798173.4 0 0 0 1143486.7 1031793.9 2033688.7 3887864.2 1952422.5 0 0 0 975289.1 296504.4 679400 1074701.6 260775.8 2995449.8 2124169.4 1933531.4 0 477599.4 1998599.3 0 1720973.7 0 0 0 0 1306421.5 1343561.4 656506.5 1591030.1 127059.7 2059269.1 1798271.4 61553.2 0 1880109.8 0 2859953.1 124829.8 2856064.9 0 1165068.3 1053539.4 0 1437298.9 439893.9 0 994840.4 2325288.3 1277303.2 812425.9 1282837.2 390757.2 282476.8 3319618.3 1434723.3 383839.4 1401529.9 2237996.7 135523 736410.9 202971.3 557897.9 818140.7 1379386.7 0 1349416.6 1990161.8 1541881.8 0 0 0 357080.2 1056396.6 2959243.1 681634.4 0 1994907.6 1464508.5 4321.1 1166201.2 2025875.3 615836.5 882039.4 1408991.7 991973.2 1578818.7 1154722.6 1169765.3 2145722.5 1416849.2 0 0 0 0 0 359584.6 107749.3 118215.3 923973.8 0 3537708.9 1499860.8 1821671.4 1941664.5 1091185 0 0 0 1681839.6 858565.5 1042890.1 2486521.2 15011.6 0 1878129.3 1361631.8 3011156.5 1373125.7 1379830.5 571106 0 4552.2 0 0 1064042.6 123460.9 122839.6 431812.2 833670.4 0 1271981.3 1423080.1 2650351 1697611 3128640.7 187055.8 45608.7 0 5008019.6 0 1197063.6 360073.5 406409.2 734218.3 0 1479379 1360384.2 0 1233625.2 465252.5 1343990.1 0 1849210 1777584.8 1598395.9 62055.2 446758.8 1482866 1641826.8 0 2541045.2 1266890.2 0 1664928.8 722530.8 833271.5 0 1788392.9 1436333.6 198.1136_26.9 C10411;C12448 Tussilagine;Ecgonine methyl ester;Methyl ecgonine M-H;M-H Multiple NA;InChIKey=QIQNNBXHAYSQRY-ABIFROTESA-N 198.1136 26.9 3;3 198.1581_151.4 689208 626764.9 807861 813396.9 968781.5 1216045.2 723402.8 728534.2 1216323.3 3054598.3 1738055 678953.3 794972.8 0 773022.9 995295.6 773652 1674828.7 1485188.2 2557575.4 3589549.9 1763011.1 696133.8 747832.9 1647517.3 858368.2 834060.5 1068182.1 2123840.9 2401720.5 950611.5 1058029.8 2113081.1 1063891 879032.4 1047624.6 2303578.4 1492673.5 669620.4 1663607.5 136412.8 1178001.9 3167072.3 1524083.4 1684723.5 891870.3 1305047 881602.5 795919.1 746622.4 694421.1 949170 1190065.7 1207697.3 1455022.8 857818.8 1985151.4 2555119.4 766684.8 1111171.9 1504887.5 2150301.7 673617 901229.8 1233020 2278502.9 548081.1 875822.9 680464.1 1908694 1932874.1 4027920.9 1313531.4 2268586.2 1119716.3 1103458.2 599500.1 731072.2 1470203.1 1373908.5 1005818.9 809521 1343749.3 808453.7 742606.1 452509 1233398.9 359770.7 1522312.2 1113432.8 782994.9 733520.2 1204979.7 797117.9 872680.2 1356329.2 3587576.3 957542.3 979061.7 782189.6 649172.2 850767.5 840400.6 723268.5 2305694.4 677087.9 1529345.3 1674738.6 2748730.7 2046317 733588.2 867114 1621271.3 607645 2347886.7 814563.6 3785815.8 660365.9 1202336.8 1048585.8 0 1283438.2 1600803.1 838796.4 1625609.3 1967946.9 837672.6 970420.7 889423.9 796174.4 417184.9 2888911 2033590.6 1371023.3 947531.7 738032.2 646386.3 815092.7 648620.2 1460003.3 1043240 1900994.6 0 57789.9 1952182.8 1453063.6 1328849 1252109.3 889459.7 783229.2 989949 819701.9 912471.1 362902.2 1439250.8 537659.3 1439274.7 710825.7 924580.7 2603299.6 1034235.4 898298.5 1000895 1737620.1 1432130.1 1876521 1941793.7 1873030.2 1973396.2 1132539.9 1215913 675510.2 566527.3 964008.9 900373.2 576647.2 2050913.6 975189.5 2203410 990304.3 4552737.7 556372.8 926716.2 1572313.7 1584757 1049200.6 1419126.9 862532.4 547375.8 1741740.9 249004.5 678630.9 1566439 1825038.1 2202907.8 0 1371300 1334932.7 742993.9 738468.8 936808.3 893484.7 1628820.1 2333851.6 716470.6 1127813.3 1237823.4 813741.5 852226.6 1431451.1 1224049.2 1553445.1 1398520.1 1068764.6 1364412 541981.1 4444766.8 1103860.4 1108268.7 1599173.4 2264463.4 1457495.9 900605 928994.2 2155522.4 1994550.9 895968.8 595815.8 1321993.3 0 2018555.4 542717.6 1032551.1 1442388.2 0 1212793.8 47814.9 921799.5 1743080.5 1682865.5 272495.4 2404696.9 875267.8 911137.2 844963.2 709901.8 1119224.9 198.1581_151.4 C09870;C12298;C16825;C16947 (-)-Menthyl acetate;l-Menthyl acetate;Menthyl acetate;Citronellyl acetate;37-Dimethyl-6-octen-1-yl acetate;Neomenthyl acetate;Decanoyl acetaldehyde M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=XHXUANMFYXWVNG-ADEWGFFLSA-N;InChIKey=JOZKFWLRHCDGJA-UHFFFAOYNA-N;NA;InChIKey=XLYLQUQHYUOPIW-UHFFFAOYSA-N 198.1581 151.4 2;2;2;2 198.8084_29.3 3765627.2 10640324.7 10233804 9595794.4 2548703.6 2314880.5 2706755.6 2145970.9 2427527.8 2578118.2 2728491.4 2250060.3 2144091.6 1778009.9 2345858.2 1841716.1 1568423.7 1921026.4 2175924.9 2146336.8 2346069.4 1911029.8 2133217.7 2712113.1 1934032.8 8151722 6566840.1 1730706.2 1380199.3 2207611.9 2493410 2000326.2 2041496.7 1743066.3 2407932.4 1894711.6 2101375.8 2329704.4 1988047.5 2059299.7 1827530.1 2333916.4 2190772.1 2089304.3 2146903.1 2430722 2163887.7 1656988.8 6797714.5 6457414.3 7611657 6077907.2 3135295.6 7650812.6 3202625.1 2990642.6 1990107.7 2564479.7 2110976.1 2647776.7 2103517.4 3073359.6 1974496.7 2593225.6 2053645.3 1984849.6 2049975.7 2654034.2 2575788.6 2247122.6 2421328.7 1930810.7 2268655.5 2229623.6 6041338.8 4410973.1 1387480.2 2747630.3 1918455.3 2590066.8 3587259.6 2306072.7 2353013.9 3162250.8 2240311.8 2110708.3 1898991.8 2324268 2590030.1 2053930.8 2906450.2 2348754.3 2474340.2 2166676.8 1758049.6 2378469.8 1986139 15472241.4 5648872.8 3852453.5 3443698.8 4213088.7 5835324.2 2000178 1944726 1849041.8 2027285.9 2428442.5 1615076.4 2429660.6 2521357 2690274.7 2778525.1 2488519.6 2234115.9 2233266.6 1997750.8 2589946.5 2807105.3 1634438.7 1947979.9 2153958.6 1997845.3 8672931.2 1914462.4 2104345.4 1985825.1 2315768.9 2462500.9 1912241.4 2078062.6 2157986.2 2233639.1 2701689.8 2333301.2 2726479 3073929.4 6153087.7 2076168.5 2174203 2465275.1 2442312.2 2558944 2803003.3 2863510.4 3671857.5 13882412.4 6377158.8 7765312.6 1793558.1 6147872.4 4230478.7 3550957.3 1443080.5 3578143.4 2682379.2 2558039.6 1773133.5 2448534.9 625918.3 2976776.7 3263902.2 2499978.6 1752330 2949675.6 89479.5 3178655.1 2290596.5 2618743.6 1614105.6 2724984.3 2544391.7 1824354.1 8936433.8 3957858.4 2525525.1 3570208.2 2789700.9 2223292.3 2374073.8 2927240.4 1730514.6 1710395.9 4331362 3185090.9 3403651.7 2132856.2 4489570.8 3643679.8 2413572.9 2147706.8 1563935 2380210.9 2149745.7 2205369.2 1932558.8 11524970.8 8589855.4 2484634.5 1453094.9 2819432.7 3650129.1 2926497.5 1536721.3 2251565 3348677 3748373.2 2589645.3 2867700.1 1963636.3 2432319.7 4604616.4 3396446.2 2254068.8 2564383.5 3082131.5 2992006 4686809.1 1675018.8 1040371.5 3490039 3687943.2 2061492.6 642211.7 4138484.4 5776067.7 7366586.4 4837339.3 3797813.5 2213658.4 2901360 3455524.9 3720006.8 2760372.8 5877661.9 1849077.2 861015 2305779.2 2974655.5 1798450.9 2397535.5 2170519.1 4061874.9 7036314.6 2282852 1000461.2 2905073.1 198.8084_29.3 - - - - - 198.8084 29.3 4 198.8924_161.3 1852356.1 1178334.2 1886548.4 1407660 1849193.2 2798994.7 429323.6 2696341.4 2072944.4 1993483.6 2154809.4 2009186.4 2233598.3 426149.2 423450.9 2199510.4 3260373 2163460.8 3228624.1 3169393.7 2141996.1 2250772.5 1323956.7 1486192.8 3184495.1 1035545.6 467031.1 1192924.5 3279098.7 2198339.4 549376.1 3196779.5 379970.4 1291473.2 2983171.7 2026381.1 1298839.3 2238695.2 2169977.4 492226.8 527677.7 522777.8 1313832.1 1081989.8 981916.8 425346.7 1197950.5 1714488.9 1484291.8 1002572.4 1613476.1 1496505.5 1329986.3 1852162.4 1145496.8 3092042.8 1973956.3 2181440.5 2573092.4 2194218.7 3386019 3875132 1097200.9 2262161.7 1196648.7 2918449 2034201.2 2131869 3608098.6 2533595.1 1194948 1240574.8 1122997.9 1449504 943386.1 1230889.7 2914083.5 2238455.3 2718015.4 2022672.2 191756.4 1084496.5 0 841923.7 1043705.8 1822243.5 966776.6 1142070.8 315928.2 1825440 2111125.5 1719530.8 877555.3 1065324.9 2646097.8 821885.4 1833483.3 481218.2 166797.3 1234397.7 662487 613843.7 705843.4 1870937.8 2799393.1 278227.9 2912999.9 1015355.6 1065180.1 1234854.8 2887078.5 1825314.6 3168870.7 2037114.4 2985005 2537470.2 2014761.8 2448849.4 1724578.8 2818075.5 2819182 2785150 2893841.1 825662.9 2728245.6 1643165.4 346177.8 1751909.9 1705472.1 1940924.2 1891995.3 1830041.8 2006521.5 2090902.3 1208726.2 357975.4 2017580.7 206163.3 1943730.1 334899.7 1819487.6 1801996.6 1084005 1675453.8 2058841.7 2412107.5 1705758.6 1015243.9 146515.9 0 910594.8 464371.5 2306674.6 2294579.5 3237972 1724056.7 1073873.2 1705536.7 967873.4 2163670.1 1170800.6 825157 977871 1059851.6 1222265.7 569194.8 2762226.4 113456.8 1913361.9 1667329.4 2089733.2 1833878.8 1973637.2 1315816.1 905989.3 927544.5 1851899.9 1126704.2 2821439.1 2858670.8 3144715.2 2609700.9 737387.8 2758535.3 128421.5 2734831.4 1767332.7 1659686.1 2944443.7 2636129.6 1688797.3 2625726.2 2375864.1 2607416.1 1864456 1986779 1915418.3 1131082.3 355599.2 291542 867696.7 1448592.6 1338307.3 2460809.4 452668.3 1438036 3517870.8 0 1525596.8 2445077 477654.9 391610.3 1012979.1 2537486.8 2059384.2 1223528.9 3129738.8 1992126.8 1248528.7 1729206.8 449375.3 2176351.9 1456328.3 797368.3 2320504.3 1124552.1 1224909.8 1956616.2 2784537.6 3217333.2 1274839.5 1065097.4 2002851.2 1197846.9 536779.6 2743986.4 3130847.6 2352538.5 2150195.9 1174559.5 3171761.5 2106769.8 2010000.4 971677.7 919603.4 707314.2 2550387.7 198.8924_161.3 - - - - - 198.8924 161.3 4 198.8972_115.2 744226.7 507911.9 618243.9 512585.2 800914.5 864367.4 996382.1 1012434.1 480602.8 666715.5 339213.2 608037.2 702138.6 318143.7 405359.2 628412.4 953553.7 653466.1 966508 423082.5 656979.1 906023.3 666755.9 618340.8 637608 668669.4 71914.6 1413921.2 395194.9 900683.1 934441.2 703499.9 632677.5 466067.1 630972 623611.2 726857.4 663399.5 895338.6 312086.4 377206.2 406269.8 588487.5 399765 650297.7 629502.9 276780.6 387875.6 336366.7 603979 685258.8 805653.3 648426 727680.5 783345.2 834126.7 497486.1 472602.3 281905.8 595446.3 594501 620489.1 381632.6 831793.2 644182.2 763261.7 796713.3 738408.3 1018143 912811.9 573103.4 765865.1 751588.6 358999.3 473720.2 775864.2 575569.8 472137 488659.8 278403.5 669782.8 642935.4 856870.1 823242.4 375318.3 547408.4 103613.2 316224.2 468773.3 216009.3 551337.8 411111.8 1133993.3 465796.3 370296.5 430294.4 750997.2 856956.5 757283 1314404 1019493.6 1070029.2 921610.2 362626.1 544314.7 518640.2 418918.6 677294.9 718629.5 497850.7 557716.4 647372.1 366259.5 566659.9 917191.7 699568 484148.1 419129.3 400026.8 298376.4 399842.3 497000.5 675906.8 1033503.7 494759.3 502800.5 709038.3 621634.5 574109.6 451777.1 508079.5 891828.8 1083694.9 615861.9 385771.1 857057.1 385559.6 514245.1 376413.2 560701.7 703829.8 465811 654569.2 185016.5 623400.1 585730.9 992618.4 812138.3 1216635.8 1096300.4 785113.2 709083.7 844774 512839.3 538089.7 605490.9 476816 492641.3 817007.1 249516.4 476102.5 430450.8 420809.8 672863.7 505851.1 727279.5 591198.4 605537.8 561643.9 559862.7 505461.9 550719.1 521882 981836.5 949244.3 615814.5 319215.8 490924.6 602131.6 381167.9 509474.5 430157.2 412387.6 620000.2 511863.1 569666.7 648556.8 542920.6 476217 379058.8 705133.2 637039.3 596798.9 659523.7 558739.6 556063.9 1407112.2 1123676.2 1499563.7 1102428 848977.3 717684.4 323986.1 158133.6 523921.5 444756 427480.4 532045.4 437959.4 553572.1 536137.4 408277.5 1063894.7 844174.1 758218.9 534450.1 805347.6 435960 736028.4 373030 488243.4 855016 644982.5 855591.9 696627.1 578172.6 748678.7 588674 815654 518151 401338.4 1160263.9 595730.4 515950 618174.5 590638.4 578546.4 409051.8 240262 826389.7 705653.6 656261.4 824065.3 549662.3 799137.2 1441816.7 326565.1 198.8972_115.2 - - - - - 198.8972 115.2 4 198.9248_28.3 1222153.5 13799193.8 4718543.9 4487449.9 160873.6 2602213.4 0 0 2930932.9 0 0 0 3361645 0 0 0 1005403.3 4352564.2 0 806397.5 0 0 4959432.1 0 0 4869646.2 4896705.6 3400824.7 873705 0 2497864.4 4614180.9 0 0 0 0 0 3886912.6 0 4461176 0 4443091.1 626258.3 3486238.5 0 0 2278270.4 440444.3 3390193.7 3067683.5 12594412.6 13699141.2 4991050.8 5167554 0 5997751.1 0 360729.2 0 3264611.8 1040264.7 0 2906375.7 0 0 0 387588.9 0 0 2657167.8 0 4966562.4 77013.5 0 5551445.4 4403480.5 4061922 1048989.9 1566657.5 0 1238302.2 4423487.8 1776913.6 1128563.7 0 5180.1 0 3006309.5 4274685.7 0 3885139.4 4161286.9 339944.8 0 2456208.7 63802.4 0 4057307.6 4267467.9 13367237.6 13618536.8 3818078.2 4283622.2 0 1296991.8 355679.4 5141593.6 4603935 477287.3 1781021 0 0 909179.7 0 350613.5 8456431.9 0 0 6714418.9 0 2242823.3 0 6150189.3 4057802.5 2247310.2 462092.2 903313 330879.3 0 0 1821561.6 302207.1 0 392074.3 0 0 362114.5 0 3606239.1 0 3405353.1 0 0 0 504874 3363215.4 3453061.1 3640376.9 10609346.9 8370808.6 2604271.5 1243116.8 3168557.9 0 0 0 0 6393143.3 0 327283.7 0 9007230 0 0 0 0 0 0 0 0 0 0 0 1809340.9 2004990.1 0 0 0 0 0 0 0 0 0 276716.7 0 0 0 0 0 374222.9 0 384159 0 0 0 2331439.5 1672311.4 6979298.5 9932232.7 2512697.4 2678584.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2188064 1987836.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829015.9 667193.4 3967279.9 0 198.9248_28.3 - - - - - 198.9248 28.3 4 198.9345_30.3 15690774.6 6315859.3 13323939.8 11030385.6 14248449.4 12803505.7 19441759.9 19178730.9 15961504.9 17307402.1 17615566.4 10239674.8 18024258.5 17386287.2 21839348.9 20584781.4 12726608.4 11528021.7 18433359.5 17394374.6 22687974.3 16136811 22795652.3 15184705.4 17400725.4 12112214.2 13020031.1 14516120.9 11972086.2 20340966.1 18206900.2 18025300.7 21907658 19284413.1 10198854.3 19245131.3 19257998.5 13516301.6 15454094.4 20383547 22270827 19493866.1 21468032 14889050.2 14644055.6 15120072 15451540.4 10614402.5 10626998.1 15558299.8 5406557.6 4221838.9 8808511.7 0 17643405.7 20617225.6 16673437.5 16854231.5 15698035 16991033 16549729 17075306.5 19006158.6 17279355.9 15056541.5 16893838.9 16344797.9 14974153.3 15194265.5 18968949.7 18771254.3 20316251 18604219.1 16559731.2 3672627.3 5349265.5 16835932.2 12833370.1 19200518.5 17688690.6 17779003.6 16909216.9 16970200.5 19162559.3 16974006.2 18091672.8 19212568.7 17656164.5 16951980 18651053 18016930.7 20047943.6 17896308 18499339.3 17470356 17326729.4 17036860.5 12969654.6 7924473.1 2990860 4535276 8303772.7 9339657.1 17810943.1 13427522.5 13798433.7 16211828.5 18136183.3 15894259.3 17215211.1 13485658.4 18226713.4 16224730.1 19229398.9 16985672.2 17239255.8 18711829.3 18726543.8 17560959.8 20314694.9 17965820.6 15335396.3 18134079.8 11551687.8 17989246.1 19682727.9 12701675.2 18429373.4 18707912 14251093 18327311.1 18652340 18655924.8 18484867.8 19182258.9 19251696.5 17947696.8 11243356.8 17960754.2 17511433.2 19663741.8 19059148.6 17528695.2 20130405.4 17856890.7 16989910.3 8027445.6 6362840.1 5537895.4 6135738.3 10710398.4 13983254.5 18170404.5 16767403.3 8441667.1 22799267.6 19497168.6 16811016.8 18568985.5 13724075.9 20025991.1 16045733.8 19785809.5 19745339.3 22418582.5 8733277.1 18766275.6 19226260.9 19659594.3 13356622.5 16983984.6 18236113.3 20027394.7 9952265.4 18695043.3 19011314.4 19205968.8 14236043.4 15681401.1 15975804.5 19975566.1 18666235.2 19935412.4 16601508.8 12830825.4 17001495.7 14014330 19531068.5 14796487.2 14559588.3 17808760.3 14954392.9 16593283.1 13700532.4 17236244.7 19471479.9 14620101.5 5657906.1 4285071.2 3461688.9 9921879.4 9914946.1 17897276.8 18069738.7 15535387.9 17953680.4 18842362.1 14747914.1 16672678.5 16999066.1 15638492.3 16319715.6 14041121.6 17669263 15963289.7 17713935 16741342.6 16770268.6 10749094.1 14238320.4 18617628.5 19701838.7 4328941.9 4754138.3 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199.011_147.4 C11496;C11498 (R)-2-Hydroxypropyl-CoM;2-(R)-Hydroxypropyl-CoM;(S)-2-Hydroxypropyl-CoM;2-(S)-Hydroxypropyl-CoM M-H;M-H Multiple NA;NA 199.011 147.4 3;3 199.0193_170.3 0 0 0 191102.1 0 0 0 123136.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246597.7 0 0 0 0 0 0 305810.4 0 0 0 367893.4 446351.6 467013.1 0 606971.9 0 511567.2 316364.4 514888.2 431985.5 276453.6 0 331565 0 0 137611.2 0 0 0 257355 0 0 253485.6 0 357572.6 249863.7 0 0 0 266512.2 0 349508.5 0 0 498644.3 555701.1 161615.7 197464.2 452919.8 484206 0 519850.5 482775.8 475372 0 340212.7 631768.5 500559.4 0 493705.8 535315.3 0 360794.7 465419 400619 379420.4 356486.1 409868.4 487973.9 0 0 151722.9 0 167469.6 430095.6 502483.8 544582.5 0 0 512257.9 0 523489.8 406960.4 0 301292.7 446069.1 175819.9 0 317101.2 420754.7 551070.7 536879.4 484083.7 485631.6 357400.7 213601.9 514952.4 326601 340054.4 267204.8 410536.2 528687.7 0 0 510746.4 429228.6 582314.3 245311.8 484837.8 202908.4 139723.7 481066.1 427568.6 386587.2 350459.4 379472.3 531943.5 353338 276171.2 177856.8 0 237203.8 305601.9 269479.9 0 409149.6 380076.4 482414.3 0 417815.4 474865.1 369538.4 320876.4 0 0 542214 0 209928.7 0 0 374699.6 346681.1 310105 278063.7 439367.6 198617.6 0 278258.2 391631.8 523125.7 413104.8 0 205391.1 0 626732.5 0 150697.9 626935.4 0 360994.9 544044.8 405917.7 413613.7 456852.6 342896.3 740418.6 572096.7 334864.9 398257.9 279393.2 0 0 275122.4 296553.6 294229.2 425164.5 148817.6 299859 0 232281.4 557263.7 606271.6 357777.5 511099 481029.9 458907.5 453205 409140.1 638616.7 610730 375373.8 550651.1 607441.9 363374.5 229820.1 69356.7 520021 482386.5 349642.5 361654.6 451527.5 364608.1 364763 389787 466942.8 581897.2 235126.8 418891.6 301305.5 398896.7 241810.3 0 384983.8 402010.6 430903.5 204595.6 303402.6 230167.4 598828.5 199.0193_170.3 C03853 Bis(glycerophospho)-glycerol M-2H Multiple NA 199.0193 170.3 4 199.0193_28.2 0 0 0 1664785.7 0 0 0 1636625.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412183 0 0 0 1326955 0 0 0 0 0 0 273630.9 0 0 0 1665886.9 359308.1 295742.3 0 285582.4 0 278784.7 0 306670.3 411885.8 647452.4 0 394729.1 0 0 1095499.5 0 0 0 207866.8 144210 0 299721.9 818354.9 1506991.9 674553.3 1682650.6 0 0 228047.8 0 225038 1032742.1 0 489641.2 0 1885677 2700204 175468.9 459136.6 0 254308 319546.2 2086132.5 0 473315.7 572792.8 233658 0 615012.7 369024.2 0 1304893.2 752603.7 390160.5 182493.9 573071.6 1599846.8 290741.2 0 0 1117311.6 0 548738.6 153401.9 720818.6 579194.3 0 206898.5 375195.1 0 1329240.5 172405.7 0 265166.2 853803.5 230854.5 0 126819.2 435518.6 454531.4 169780.8 987369.3 966344.6 330729.5 671463.8 318883.5 236552.7 633995.4 789123.3 832513.6 1144266.1 0 0 576608.1 802672 607188.4 1814857 467561.6 1155612.7 364093.1 779033 1340908.7 233453.2 1327749 1026413.9 556983.7 1094272.4 3063684.3 2784102.2 0 81235.3 1053597.9 125803.5 0 281817.3 2651247.5 321841.7 0 498744.8 111579.7 307350.6 1255752 0 0 714028.2 78108.1 211226.6 0 0 541762 748086.3 196788.3 281807.5 762642.2 1947811.8 0 1216260.1 1051905.7 1460352.4 1443349.4 103057.3 1397646.1 0 510314.8 0 713908.2 1671611.2 1736110.7 500210.5 1427424.2 383438 640626.8 1033817.3 1134329.6 173553.9 190261 1134928.6 121478 226362.9 0 0 568511.8 401389.3 587679.2 574884.1 729302.7 672614.3 0 1411531.9 2352057.5 398843.3 190816.8 1886269.3 662603.1 2295340.2 138728.4 655576.6 727622.6 1447845.7 190952.3 542349.7 859373 829276.4 877218.4 1612377.3 698383.3 286986.8 724747.4 878095.3 1562366.6 812789.4 91659.6 412305.4 614820.8 492026.9 303246.1 354593.6 547910 1209218.6 127104.3 0 568174.8 2865072.7 208683.8 224226.3 316824.2 123747.9 489838.9 199.0193_28.2 C03853 Bis(glycerophospho)-glycerol M-2H Multiple NA 199.0193 28.2 4 199.0379_24.2 54127461.4 45478248 42373879.3 41495449.7 68655743.4 71084343.6 64285734.7 54725000.3 124717493.1 58276447.8 78333694.1 82302724.8 81041755.4 96795248.9 53501675.6 26135849.5 85803058.4 68174105 91629609.2 87553351.9 66468038.4 62545397 60063536.7 51585591.6 86575660.8 38783205.2 39481646.7 93346391.9 67105648.6 76820738.4 90515314.5 57641305 62892200.2 56207753.8 91391826.2 58752976 42921891.3 86502920.4 75522085.4 78570384.2 95932966.9 67404182.3 48240112 81266997.8 55782965.8 72481011.6 26559359.4 62507770.8 40200905.1 38945366.9 45878513.9 53586036.2 51709690.7 46014297.1 35911995 70635763.7 50599792.3 47883551.6 53678876.3 83696755.4 98909941.7 88272675.8 72849897.4 34868135.9 98387645.8 90441326.5 62042425.1 80984321.9 61820795.2 77037738.6 78501569.2 91299237.3 68637194.8 70251920.1 42379602.1 43636072.3 88895999.1 82569598.7 91278845.6 49442150.5 112992449 55177806.8 63443115.3 27802756.8 85554283.9 57241177.2 84166913.4 55369367 81125706.7 62034302.5 85241415 95946851.5 74412835.4 59463445.8 28851427.7 79537134 56774114.9 36720713.2 37155159.1 43395686.4 48767507.6 40029945.5 36648330.4 85681355 57183399.6 54150052.7 45420058.3 73657125.3 53321346.6 93942895.9 58633817.1 76348946 59010552.9 79778354.9 87696703.4 53277366.4 93181774.5 109469069.3 69997046.2 71449816.1 68272782.8 112626379.1 87775187.4 41601794.6 62473204.7 52048743.5 60014311.6 88713612.1 80498594.7 83592261.5 61049788.3 90517217.4 79113786.9 76334391.6 59367031.1 89421190.4 40357372.5 23922272.2 76330065.5 49274260.6 80618954 53072754 66543205.1 65280992.3 85229820.2 69281774 53738353.9 60321817.6 61688871.4 40898579.9 41526438.5 21530132.2 129408955.8 54709025.9 75375563 57160386.7 67921588.1 65092757 64661007.2 41161983.8 62166396.1 85317592.6 83258675 73109164.7 70297744.7 64281820 76731079.1 70350784 72245216.8 82588127.3 69879889 57585564.2 68302701.4 46588380.4 29771004.6 75517029.2 95946719 48548218.4 58811598.4 74997717 73210916.6 67954340.3 67846008.2 73075885.2 58159911 45172893.6 102965131 46827614.5 66117299.7 72027602.1 77260209.1 46816272.5 115266830.5 62970804.8 100953982.3 64489364.3 55450177.1 35171540.8 43052934.5 48437903.6 40729200.8 40265136.6 95068484.3 50292947.2 72336011 95871971.6 42743542.7 84049174.7 87598927.2 92358895.5 63122121.9 65029798.6 96519894.3 80215328.9 46101040.6 56881942.8 81958476 113293434.6 53976136.2 74661069.5 84128688.4 43530230.7 46048946.2 43383475.8 54172894.9 56443249.4 78687943.9 46778819.1 63817948.2 77840533.6 116238489.8 65483219.3 50711590.6 59398756 46745859.1 52286442 87262879.5 50753043.7 89790731.4 72841982.9 84565723.1 75018861.1 77913910.4 38863634.3 36510793.1 45860225.9 43945396 199.0379_24.2 C19601 Theobromine calcium salt;37-Dihydro-37-dimethyl-1H-purine-26-dione calcium salt M-2H Unique NA 199.0379 24.2 4 199.0612_140.1 0 70802.8 0 274627.1 0 0 0 347583.2 0 0 0 0 328268.1 305892.8 0 555394 0 0 412207.6 0 481596.4 0 0 0 382276.1 593126.7 0 429940.5 618940.4 0 0 398662.1 0 0 112091 365381.2 0 446100.3 233802.1 354353.8 204158.5 0 538289 0 274829.3 0 186300.8 302323.4 251191.2 376251 322311.8 444842.4 0 363237.6 0 0 0 162160.8 0 0 489878.8 0 499008 0 0 0 0 0 0 297393.3 0 0 378941 0 414705.5 240869.3 352081.8 442299.7 0 203507.4 334845.8 0 0 0 127961.1 382361.5 0 0 209650.2 0 273828.7 252993.6 552952.5 483752.8 241659.1 0 707438.5 252849.9 0 562144.7 0 418512.8 325921 371504.4 493307.8 0 0 340133.6 0 473574 162732.5 0 270122 277022.7 251636.2 218635.3 285324.9 0 526256.2 574647.8 173173 482691.4 173975.5 289902.3 366382 398665 287761 599076.2 277346 328422.2 0 0 665605.4 267225.8 369307.7 0 246851.2 328551.6 292507 309692.1 354106.1 0 473354.1 279914.9 442265 0 658700 0 255303.8 513692.1 363883.6 172241.3 0 395430.5 0 459110.8 0 292124.2 89609.7 501685.3 466725.8 0 81144.5 455729.7 0 340891.6 0 397549.1 498654.1 0 567393.6 307265.5 236893.3 183879.5 0 381199.3 277706.9 467598.9 486849.7 0 258314.2 447087.6 352121.9 0 0 362887.7 0 304463.8 413324.9 410119.3 613907 502529.2 329159 193718.3 191736.8 367693.6 0 112566.6 0 214535.4 285841.9 129534.4 279779.8 296485.5 0 416996.7 0 405059.8 314318.3 346046.9 542983.3 345073.6 333960.6 860528.2 0 460809.9 523469.4 159054.3 399897.3 0 527876.9 222514 148005.9 419753.1 396862.6 366504.8 0 0 175189.2 381339.6 571686.3 0 274392.3 304173.7 250014.2 0 0 393473.1 492046.7 0 0 266000.5 221396.9 409526.4 352048.1 319549.4 348670.4 199.0612_140.1 - - - - - 199.0612 140.1 4 199.0708_53.5 3681041.6 1530230.2 0 1018283.5 0 0 0 671168.1 0 0 0 0 0 0 0 0 0 0 1059559.1 0 359237.9 0 0 0 0 0 0 1172780.5 1564856.4 0 0 0 0 0 331842 0 0 0 0 946534 0 0 0 0 0 0 1466266.2 352950.6 941518.2 886473.7 2668742.7 30198253.6 0 521765.7 0 0 0 0 0 380804.8 139100.7 0 0 0 0 0 0 0 0 0 0 0 714443.8 0 577460.7 686401.3 0 1102686.6 458807.6 535980.9 278052.1 1464899 0 0 334578.8 130597 0 0 201407.4 0 0 0 137786.5 125302.2 0 0 224062.3 109808.3 0 893176 31264112.9 0 0 147855.1 678838.4 0 0 368113 0 347916.8 153359.3 0 0 191285.7 368151.2 649834.6 0 0 90548.1 0 17658.5 0 138427.5 356097.2 0 1699132.6 186202.7 93405.7 0 349094 0 0 154282.1 239667 37728.2 0 0 189854.6 0 0 0 0 0 0 0 0 610593.6 0 2388645 3868842.3 729700.4 437532.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101375.8 0 1590744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356794.6 0 0 0 0 0 0 697692.8 0 829295.8 0 2407122.8 0 719186.6 0 0 0 215555 0 944367.6 0 0 1770202.1 1803689 1592258.6 0 0 1196730.9 976740.5 806526.4 819734 0 1669129.3 1790896.1 954107.7 1753827.1 0 1574047.1 0 0 0 1128514.3 0 0 0 0 1393257.5 0 0 778818.8 0 0 0 0 0 1189903.3 924390.7 0 0 199.0708_53.5 C06659;C17360 Dihydroclavaminic acid;Dihydroclavaminate;Alanylclavam M-H;M-H Multiple NA;NA 199.0708 53.5 3;3 199.077_42 705749.6 5362369.3 1478827.4 3257178.8 0 0 0 1039468.6 0 0 0 0 0 5710099.4 0 0 0 5939730.3 0 0 0 0 0 0 0 2750470.8 2638987.1 5389016.3 7577413.8 0 0 381631.3 0 0 0 0 0 0 8707182.8 0 0 0 0 0 8174381.6 0 0 1188613.5 1913644.4 1850057.3 2661414.8 2311673.5 3116624.7 1736048.3 0 0 0 217280.1 0 0 4014561.9 0 0 0 0 0 0 0 0 0 2573168.1 0 0 0 2532294.6 5693477.9 0 5500331.4 0 2018802.1 0 0 0 0 0 0 0 0 5220880.8 0 0 0 8678269.8 0 6924176.2 0 0 3352015.1 1559337.3 3828814.7 0 2341086.8 3903752.3 0 0 0 0 0 0 2453186.9 0 0 0 0 0 3666448.4 0 0 154625 0 9213848.7 1019576.2 1234131.8 2252387 11129201.8 0 1199070 3213649 0 6830550.7 0 0 0 833299 0 0 5853611.2 6470264.4 0 0 0 0 0 0 6840518.9 0 2846341.5 1332032.5 0 836883.9 1309544.9 612283.9 0 1647612.6 0 938608.8 0 0 0 1834986.8 1066449.1 0 0 4697899.6 0 37901273.4 0 0 0 0 0 4190770.7 0 1383015.3 1066949 0 0 1642583.5 709453.2 0 1966015.9 18425660.9 0 0 0 1416896.1 0 3380830.5 0 770859.8 3749162.4 2229716.5 682184 2089407.2 654456.8 539867.5 1244623.9 1336529.9 1366524 0 237800.4 3156427.3 0 11134486.4 0 0 0 3535715.4 0 0 0 0 0 0 0 0 3184024.4 0 1359983.4 0 0 768329.9 2485592 988578.6 8738224.9 1962434 0 0 0 0 3221667.5 0 1545236.6 0 0 0 0 723833.1 0 0 0 8584391.8 0 670085.5 2613029.4 8292010.5 0 199.077_42 C07721;C08458;C08741;C14244;C14298;C14747;C19800 ()-(3S4R)-cis-34-Dihydroxy-34-dihydrofluorene;Safynol;(2R3E11E)-311-Tridecadiene-579-triyne-12-diol;Dehydrotremetone;4-(Benzyloxyl)phenol;Monobenzone;4-(Phenylmethoxy)phenol;Bis(4-hydroxyphenyl)methane;44-Dihydroxydiphenylmethane;Bisphenol F;22-Bisphenol F;Bis(2-hydroxyphenyl)methane;(3-Phenoxyphenyl)methanol;3-Phenoxybenzenemethanol M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=GVCJUCQUVWZELI-JSQGHLFONA-N;NA;InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N;NA;NA;NA 199.077 42 3;3;3;3;3;3;3 199.0976_185 473350.7 871228.5 646946.7 655070.2 506811.8 731503.3 475390.6 515379.9 696940.4 570748.2 810493.4 627568.2 654275.5 514245 458555.1 425611.8 480843.4 458661.1 561456.1 519525.4 504927.5 304240.1 497335.9 349208.5 664731.8 630306.7 943070.1 841529.4 562167.4 891152.8 662000.7 481311.6 639977.1 364494.9 871034.8 712251.8 441041.9 595644.6 476092.6 615338.3 364444.9 561961 556286.3 665814.3 465253.2 441363.4 754455.8 388154 552338.3 797062 505938.9 787635.1 588843.4 335623.8 238135.7 614046.2 0 627913.5 606381.3 507309.7 694197.5 816712.3 545652.5 478880.8 498520.6 751591.5 776338.9 694664 728673.1 566175.7 901009.9 529099.8 454466.1 635268.4 434059.2 614224.3 714676.1 513249.3 777162.6 645339.6 475768.7 458044 633454.5 598232.7 386004.4 617258.5 566123.8 583899 408114.5 754114 181024.6 544585.4 586681 740632.1 809454.6 585248 725899.5 488531.2 538717.3 277058.9 0 616202.4 699011 590352.9 765021.9 452343.5 580992.6 419204.9 726571.5 512075.2 385919.6 529647.6 762686.8 632921.4 628521.9 668065.5 606643.4 682191.1 543700.3 404016.2 626987.8 551364.9 534391.7 417758.5 643735.6 656361.3 737105.2 351816.4 720782.8 467391 392517.3 472803.7 879007.3 515620.5 302650.6 901582.7 419379.9 1022795.7 580615.4 511630.1 706158.2 528339.5 654636.3 585212.1 718759.4 492806 206420 567948.4 712083.9 443869.4 757004.8 389351.5 296227.6 729465.6 678455.3 565958.6 493491.1 592358.9 500220.7 645319.5 511884 333067.1 722483.4 721406 508454.9 529550.4 834173.3 638888.4 290594.1 397017.1 886333.3 489019.1 394719.6 372566.5 601504.4 524994.6 573808.7 473255.9 826818.6 683218.8 625640.3 737203.8 764907.7 500864 569285.8 305048.2 713676.6 604682.8 727075.8 603200.2 727288.2 543082.9 571397.3 510742.7 652660.2 690242.5 522121.5 992413.9 729570.7 526634.3 520593.9 653053.8 541977.9 563676.2 513905.6 712905.9 370982.2 412404.7 512921.9 694167.1 573909.8 943130.7 508324.1 647441.2 468164.4 598833.2 708631.7 819843.2 643132.3 447301 571498 401925.5 670457 265449.2 864226.1 489351.6 700538.5 753817.7 453306.6 811189.4 524183.7 559386.6 445041.4 968106.1 386920.4 501212.5 602250.3 631867.9 828219.9 488884.7 332556.4 634360.9 484640.4 738513.5 753283.1 640065.4 520677.3 199.0976_185 - - - - - 199.0976 185 4 199.1039_185.3 0 0 0 0 0 0 0 0 0 0 497587.8 0 0 0 139285.3 0 0 0 0 0 0 240179.7 0 413180.9 0 0 0 320413.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155837.4 0 0 657229.8 0 0 577444.8 0 0 209076.9 39818 199433.6 0 228573.3 0 0 0 0 129809.7 0 0 0 381612.4 0 0 0 0 0 0 0 0 0 655587.7 0 429365.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271875 0 0 0 0 262718.5 0 440930.8 0 0 0 0 0 0 0 0 0 0 0 0 403000.7 0 0 0 0 564875.4 198557.7 0 0 0 0 0 0 326502.2 0 0 0 0 0 0 0 0 0 215131 0 1386408.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352965.9 144176.9 0 0 0 0 0 134740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1223532 0 0 0 96189.2 0 275649.2 0 0 0 0 0 198395.9 0 349721.8 0 0 0 0 0 489385.7 0 0 83139.8 0 0 0 0 0 0 74636.8 0 0 0 0 0 0 0 0 0 0 0 0 0 199.1039_185.3 - - - - - 199.1039 185.3 4 199.1188_189.4 362394 272786.7 483753.2 474007 711949.9 786057.6 308081.2 561410.4 988166.5 3339123.3 1697529.8 717648.4 711540 514331 538085 597228.9 391591 971535 1434263.7 1758269.7 1703403.8 1771615.1 270494.7 597226.4 1294812.4 450666.5 502050.2 1139947.9 2290664.6 1156378.4 517741.5 570097.4 1538304.1 624148.3 1132936.2 797609.6 1222016.5 1154518.5 220877.9 1233200.4 242398.2 1019045.9 1833689.9 830562.8 1088173.9 524641.4 817585.5 486952.4 438868.2 441677.9 253040.3 253201.6 583737.8 576345.2 898396.9 2354416.1 874382.2 959279.2 392630.7 1126419.8 1105356.7 1451679 2951122.3 829374.7 996684.7 1049051.6 294325.8 356144.6 978927.8 899095.6 1547597.1 1138884 505218.7 884788.1 511234.1 540558.1 163430.7 321225.2 919270.2 1289139.3 924700 672261 1349129.9 366445.5 574851.9 242612.2 830045.7 439675 984961.8 469388.8 2233766.4 780278.1 2358650 535456.5 545845.7 842689 1752315.1 455451.5 429666.7 211029 133153.7 479826.2 471446.6 380464.7 1709101.3 469936.1 1332152.8 1058353.3 2164876 1824538.2 324807.9 561564.7 1068572.2 396087.6 1566169 338433.7 2074746.9 361227.3 1124357.5 743287.3 263205.3 930154.4 833675.9 439319.4 1166429.7 1518218.2 824008.4 472283 448211.5 616239 222875.6 2652692.9 1250706.4 688113.6 891737.5 593980.7 520692.8 0 514852.2 1056868.5 837962 1077365.9 591903.5 48528.5 1619607.9 1526096.8 858419 874267.9 266576.2 225371.6 604989.7 508823.2 655970.8 189213.1 1408715.9 396145.6 824047.8 459081.4 368780.1 2244180.7 950642.3 713080.1 754736.6 1548709.2 874325.7 2051348.1 1045938.3 1549172.5 1770348.6 682010.9 737024.1 250861.3 400355.3 555457.3 459935.9 168005 1557658.1 659248 1257314.5 961191.7 2594563.5 339896.5 505590 1169790.9 1590171 994308.6 554230.9 566521.5 165709.5 1269472.9 308565.6 602721.7 1482266.7 1536746.9 1533435.3 356483.8 689247.3 854834.8 150576.9 295331.6 459332.1 428140 1083120.7 1248734.4 514454.5 674787.9 971741 594382.2 253566.6 743003.7 1655407.8 2628577.6 836936 504336.6 652594.8 554415 1865793.5 519568.1 1300054.8 641038 839555.5 967667.8 490924.3 490350.9 1593336.5 603380.9 476441.4 537210.5 2206886.3 1069849.3 809732.7 1725016.6 796892 2934914.9 0 802559.8 387927.7 420397.1 836390.3 1215650.3 543515.8 1106033.4 658892.2 443173.3 475669.8 247493 395742.1 199.1188_189.4 C08305;C19285 Gyromitrin;Acetaldehyde methylformylhydrazone;N-Nitrosopyrrolidine 2M-H;2M-H Multiple InChIKey=IMAGWKUTFZRWSB-HYXAFXHYSA-N;InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N 199.1188 189.4 4;4 199.134_175.3 578683.7 648794.6 600205.5 408563.4 1021040.5 899285.2 341605.5 672552.3 631009 833666.6 867682.2 733158.6 828135.8 487529.6 762304.8 1010482.2 800500.2 618582.6 663911.3 647196.7 539063.4 541584 766541.3 400366.6 485580.7 932921.3 731982.5 452718.8 1412271.8 598314.6 520399.4 618503.6 878923.7 706871.1 973142.9 797654.1 613423.4 564340.4 528723.2 724333 788245.8 593682.3 761587.2 827708 886563.9 545451.7 462974.4 455486.8 317898.1 594267.8 717648 392545.4 527145.6 530490.8 771550.3 682573.6 354775.9 747425.6 669154.2 621679 691670.9 992678.2 1058110 488352 587300.6 770239.6 605394.6 421154.9 704814 643348.2 267342.4 287314.5 526486.3 977941.9 986386.4 657492.6 658625.5 913449.8 397926 403193.3 707638.1 533600.3 469329.5 947336.8 685542.5 527892.1 652876 893888.7 1039967.3 959907.1 843223 555509.8 742527.3 937376 926770.7 920426.9 789147.1 768665.8 614263.1 781123.2 461947.2 509724.6 853608.1 882539.5 511560.8 993254.8 743689.4 1157991.5 627957.6 759287.1 839631.1 624008.4 343046.8 822753.1 657895.2 597960.8 870780.8 502798.8 923108.6 864332.1 710464.9 909301.9 569047.8 485404.7 720928.2 422225.4 737637.3 885981.5 697715.1 812461.3 701328.9 662656.5 558467.9 581801.3 690383.5 668717.4 601084.1 1105351 567090.3 711927.2 880780 172234.9 874679.3 696676.7 557658 755663.2 425744.9 533663.8 259843.5 430004.5 582032.6 472863.4 707338.4 736516.3 778389.9 702359 508321.5 701736.1 540433.3 654415.5 1043789.2 923033.1 974676.5 557948.6 794614.8 508282.7 513763 501882.9 518396.6 478527.6 605235.5 832390 610678 487563.3 163294.3 425248.6 874508.8 916936.8 877472.2 529907.2 535707.8 722360.2 1041142.5 1348868.3 986121.6 614646 774472.4 876309.3 1045862 777931.9 726697.2 567976.8 586054.6 840181.4 826565.9 565431.7 479680.6 740645.9 623050.4 476878.8 474106.1 525375.6 641613 703553.2 811071.2 675253.9 392831.8 616465.8 455219.2 498221.8 483008.5 452793.1 845709.8 862440.8 796157.3 767752.4 893164 987810.4 894060.6 964112.1 627892.6 589504 513358.9 306610.2 580443.3 650779.9 876071.4 1112342.2 813161.1 745587.2 761159.2 1360958.9 490872.7 950452.2 962752.6 804500.5 712087 702117.2 809264.8 685079.1 683972.7 778118.6 839067.2 332877.4 713868.7 323851.8 474939.4 199.134_175.3 - - - - - 199.134 175.3 4 199.1529_189.5 0 0 0 0 0 807646.9 0 0 346277.9 544571.2 390308.6 607566.8 287804.8 0 0 241123.8 0 0 0 0 1903940 0 0 0 523774.2 1191285.3 2834502.9 0 599761 0 0 1173046.1 0 280020.5 0 0 0 362065.1 0 0 0 325140.2 348418.3 279588.7 358603.2 418187.5 294454 615686.6 0 0 0 0 0 197863.8 0 414956.1 438051.6 0 0 0 930441.1 262901.7 780869.8 0 76714.1 2491295.9 0 0 738886.4 124456.4 247788.8 0 23334 184193.2 0 1431383.7 623206 350258.7 579181.3 352217.8 275587.3 420410.3 1301403 1781843.3 1803255 1210339.4 159451.7 74730.1 186230.1 847798.1 607420.6 837256.1 458054.6 1081574.8 731460.4 228429.2 202196 452503.7 0 131422.9 0 1082364.7 939134.3 1489871.2 978694.4 0 214233.7 267450.5 1235046.7 0 0 0 0 0 600731.5 0 492526.2 0 0 294802.6 0 0 1074452.4 0 340084 384131.4 0 1946517.1 518427.5 88113.2 0 962375.2 620910.1 119118.2 284499.8 0 0 160163.4 413819.3 0 477000 0 56326.4 0 385980 442668.8 180738.4 789636.7 0 0 0 400692.7 0 0 153085.2 0 0 138000.4 635551.2 357505.7 0 0 573998.6 350639.2 0 0 557116.5 0 300456.3 2301434.4 1224041.4 1918019.4 1056122.2 0 0 0 1764959.9 464505.2 158966.3 415527.5 382822.5 703004.1 0 154274.4 256715.7 177174.5 1052219 152355 0 0 0 1209598.9 150311.2 218515.3 393300.4 0 0 0 0 470661.4 0 1178927.8 493916.3 230614 0 340395.3 349825.8 427062 0 0 517919 656996.1 323372 0 232592.7 99639.3 526193.3 0 437690 330370.6 291377.8 1811376.3 1876053 0 604527.3 119857.5 0 944077.3 909861.4 0 211675.6 458342 886797.7 926648.9 0 0 0 0 711186.3 301238.1 542177.4 229957.6 0 0 0 0 2434575.7 199.1529_189.5 C03199 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol M-2H Unique NA 199.1529 189.5 4 199.1704_287.7 4880948.5 2212119.4 4250067.1 4336515.8 4067516.7 2842170.1 1582590.6 2103214.2 4896070.9 8318042.8 6334935.8 2615475.5 2444361 3242088.5 2793183.7 2966675.9 4694712.4 5438254.4 7418692.6 8238371.7 7910637.2 3285124.9 2734139.3 3480746.6 6364491.2 2751749.1 3153572.1 2863104 5457663.1 5453753.7 5315337.6 4024344.4 7466136.7 7148162.6 4791531.1 5502951.2 5883040 4984301.3 3213178.8 8148320.5 2529093.8 5075381.2 4197914.9 6152629.2 6589813.1 3519672.4 6854113.7 3799513.4 5173472.1 4971499.3 3870684.8 2653152.2 2730908.6 3702862.9 2962751.2 6687329.6 6502583.1 3374943.3 2406481.7 3640374.5 3042882.7 4153036.7 3595439.4 2696069.8 2465481.3 6012996.5 2573932.9 1931938.3 3875885.2 5927425.3 5790691.9 9013096 6393266.7 8148610.9 7394635.9 5024552.1 4382624.1 3853329.1 7844822.8 7482201.5 5144288.7 3158835.9 7485988 3178461.7 3118980.5 3543684.4 7101898.7 3034414.8 2878936.4 5727406.9 3601214.9 3080044.8 4502643.3 5888585.7 6151147.3 6901640.2 7423028.3 6963406.5 5946063.8 5942539.4 5590152.8 7757826.4 8418530.2 6279069.7 11486881 7955882 7360896.4 4261456 6691626.3 6040289.1 3136645.2 3671985.3 3910754.6 3437871 5018176.8 2524652.8 6177914.5 2450181.1 4261808 6048381.1 2898133.7 4584126 4739527.8 4569006.2 4433683.3 5771794.4 4976342.5 3746585.5 4695701.9 3187377.8 2481331.5 5550210.9 4565416.8 4780826.8 2868939.2 2599365.3 2245044.2 2191675.8 4324747.5 5029880.6 3296903.3 4385140.6 2580706.3 2562729.7 4321798 4488391.9 3492447.4 4736477.3 2995112.5 2075456.6 4644906 7130194 2494841.9 2917998.7 7039326.6 3295088.2 5874642.8 5112195.7 3218256 4607454 3216476.6 2968745.5 3893713.5 5912048.3 5569658.8 7908840.7 6473231.8 4139187.2 3740378.4 3429152.8 3862445.9 3544898.9 3659503.2 3532137.4 3717307.7 2531580.1 8648395.5 3694799 6263473.7 3628662 4113371.8 3154867.9 3802817 7390560.3 6652447.3 4631868.9 4949014.6 4114809.6 2475766.7 4515582.4 3983716.3 3760190.4 5095020 8755425.7 6503790.8 3163343.5 4388346.5 9196778.7 3369072.4 2764603.4 3795345.1 3372815.2 3239166.9 4851691.3 2780482.8 4546005.7 4945656.6 2810066.8 2948699.6 3481656.5 3798665.4 3901410.3 4953748.8 2878352.9 4001505.5 3008103 7160589.7 3126820.9 3406837.4 3222513.6 6526765.4 10005184.2 3700375.2 6656767.9 4569841.5 5076414.1 6687304.6 3483207.1 5724044.3 6434211.8 5502429.5 6065755.5 4211282.2 4997958.4 3482298.8 3023576 2694217 4707545.9 4885607.8 6383105.4 4133848.4 7508387 6238378.2 11877177.8 3808919.8 3245724.4 4303768.7 199.1704_287.7 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid M-H Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 199.1704 287.7 3 199.1881_189.2 0 0 0 0 1245009.6 556034.3 0 378987 0 748793.3 3186910.2 1301422.6 226852.4 387651.5 362387 0 0 744495.1 0 280454.5 0 0 407442.7 0 0 0 0 1232272.7 0 561510.7 0 0 630182.8 0 2254103.1 231048 0 332106.8 0 214310.1 0 1377260.9 321412.4 0 2874383.4 1113657.2 0 189685.7 0 0 0 0 3384967.3 2121014.3 219326.4 302806.7 0 0 2589462.1 2450629.7 0 0 0 0 1605538.6 243975.5 1314511.6 0 456735.1 0 1482123 228276.3 873734.6 320809.5 570933.8 119240.9 0 256767.5 906597.7 275414.1 738863.7 167220 262901.1 176826.5 312319.5 0 298010.7 0 0 984022.3 0 1235504.1 576179.5 1631834.1 122979.1 1557920.1 379547 0 0 0 0 166101.1 0 0 438224.5 0 1574537 281214.4 499718.2 496466.8 261180.8 0 1379075.2 0 248314.9 0 606418.2 0 0 456926.3 0 0 991635.6 0 372167.1 333345.1 3048191.1 1652261.5 849778.2 0 0 577151.5 0 227635 308834.4 3230997.8 1534644.4 0 214258.2 714928 0 0 128964.1 0 650000.1 0 0 1860158.5 0 0 1594920.8 0 0 0 0 0 1974197.8 221483.2 175988.7 0 0 52607.6 2829964.5 2251248.8 0 0 156586.6 159911.4 999026.5 0 0 0 0 0 0 0 990180.3 0 0 0 0 0 0 115499 747237.4 860131.4 0 1761540.8 0 210482.5 0 0 1852616.7 0 131304.5 206143.3 0 0 0 36755.2 0 803329.4 232710.5 2423864.4 0 2436059.1 209068.8 291786.5 0 196367.4 264827.9 767971.3 1004639.1 0 0 0 1355380.4 999564.3 1475533.6 0 1967849.1 249016 0 0 262725.2 133000.7 506392 388067.7 433300 257133.5 176329.8 3388595.5 833843.7 0 0 1396123.3 0 0 2015142.2 313832.4 0 808386.3 0 0 516912.9 0 1089401.9 199.1881_189.2 - - - - - 199.1881 189.2 4 199.2218_189.4 353875.8 309919.8 516610.6 497309.8 702087.3 793156.8 294300.8 550950.7 961127.1 3243177.6 1706912.5 723581.2 725828.8 534558.4 532501.5 570978.7 405825.2 990128.2 1413664.8 1709212.8 2488985.3 1753310.3 266123 592813.5 1252137 473160.6 507467.5 1110518.3 2247852.6 1126643.9 514418.8 575657.1 1506612 614411.5 1126435.3 770053.5 1210443.2 1168099.8 231814.3 1217320.3 256434.3 1010345.5 1862540.4 831090.8 1095745.9 531342.6 807432 494936.6 453870.4 439619.3 232406.8 224633.2 578753 568865 912010.4 2375713.6 895848.6 990043.7 382918.5 1113599.7 1125978.6 1502343.7 3004655.4 838975.3 1028407.8 1068147 272666.1 344040.5 998309.1 914309.2 1560245.9 1164913.6 516031.1 893499.5 528334.6 512936.8 157890.6 305030.5 924286.4 1296333.4 960965.4 665654.2 1381099.8 341842.6 585324.9 231582.8 827973.4 446130.3 998589.8 459317 2262448.8 804897.1 2372661.5 563422.9 538933.9 853987 1795124.7 446107.1 425529.9 189210.6 146595.2 451803.8 476647.4 372368.1 1746488.3 446643.6 1402291.7 1085133.8 2220268.3 1837555.6 312168.7 557315.5 1069076 367752.6 1562147.8 338233.5 2106582.3 355826.1 1154571.3 737951.8 244860.1 941134.2 848958.8 452330.8 1167207.8 1574230.9 851074.3 465902.3 463233.3 637931.8 249554.3 2693453 1219759.8 706808.8 919010.6 583392.2 532339.4 0 494434.7 1021107.6 808103.4 1090544.2 570320.7 48923.2 1642485.3 1557746.4 829313.6 917084.3 289396 237604.1 618751.8 481018.6 674003.2 171903 1460252.8 374722 828154.3 421306.3 368206 2242804.5 976026 736919.4 789033.6 1567625.4 901084.9 1973484.6 1064305.5 1568701.4 1825139.2 676231.1 759393.5 215734.4 364703.2 543715.2 463661.5 170991.4 1608605.3 661485.7 1306300.3 953718.9 2690272.6 328209.1 462390.9 1188596.8 1608868.7 1021284.4 517909.7 542212.8 155559.3 1297986.4 303820.6 604098.5 1474038.7 1545620.7 1556089.2 394373.9 858995.3 814499.2 145824 283116.8 512080.6 438205.7 971477.2 1251802.1 341599.6 682025.7 1097209.2 625053.6 235634.1 661078.5 1681389.4 2651041.5 919260.4 580027.1 586976.2 562942.4 1882519.4 512012.4 1327936.3 652861.2 839212.4 959277.9 508900.6 496576.4 1625498.8 598368.2 473920.4 540815 2285846.4 1109915.3 834670.2 1706957.8 825362 3016017.5 0 815716.7 415459.6 417899.9 847368.3 1247242.9 552513.5 1053731.6 650287.1 462586.7 500200.5 239321 405249.8 199.2218_189.4 - - - - - 199.2218 189.4 4 199.805_28.9 103024169.2 238289289.5 230742715.1 218598863.1 72070813.2 60577610 76210373.2 70720656 70131765.7 75795842.6 80684383.4 72211311.3 66973971.1 64660945.7 71300530.8 66445785.7 58659185.8 62783388.3 70284486.2 66119918.7 69605306.3 62739136.3 68001128.6 62455639.9 61425341.7 183845074.9 153142936.5 62369664.5 58639790.2 68750698.1 59820310.5 63001420 65008279.8 60647771 57009018.8 64244210.7 59576569.4 58403829.2 65053779.6 63703655.2 58511710.3 61161927.5 60737118.7 58512893.2 62859508.5 61238185.5 57092811.7 58302208.5 157774937.7 148640903.5 163173984.9 130686500.6 27718045.1 24443793 72801572.1 82308225.8 71040862.2 84642464.9 77983844.9 89766695.7 63004243.3 93635851.5 83176676.1 88677637.4 64201783 67492347.4 74099720.6 80600196.6 73838343.3 78515344.8 73667667.5 77503677.3 84562142.9 80331807.5 132678985 53722799 57173721.4 67026495 67495101.1 78165312.1 90287054.4 72592144.7 88794694.6 77351822.3 73604665.7 71746708.5 70437468.6 80818420.5 81893275.4 74124264 90446905.7 87846455.9 82832973.6 67154572.2 58289778.6 68917392.8 67556607.9 352358080.6 123058425.2 81309944.9 71121314.7 90371548.1 132268541.5 67915746.3 53154920.3 65795735.6 67060920.2 76268699.6 45484901.5 81201086.9 79486389.8 88397193.5 87698627.9 74201802.5 66136984.5 66178948.6 74206237.2 75676695.4 82153444.2 68094314 71399665.7 66926188 74565491.9 199062875.5 66404470.8 70398385.6 67040840.1 70911729.2 74564161.5 71448884.7 63690720.4 76840277.1 77152448.3 73097011 65352942 93352925 91660183.1 124313311.9 52891360.7 70476517.6 81391465.1 70908989.6 81348826.4 78642692.3 94037522.9 108876561.2 313349577 144430713.6 39495351 36841480.9 141685734.3 96700795 113262425 75775748.9 60064563.1 75301132.6 64423308.4 63361630.4 89476311.2 20884540.1 95182835.8 103091482.4 76256851.5 67143503.4 107535798.4 29677595.4 85274100.6 68547964.9 89645880.9 73028828.2 81003201.8 82664799.6 56268513.5 70645832.6 89136578.3 81990592.4 86222773.9 88408232.1 73710913.8 79806830.2 77766992.9 80863447.5 69277238 120693260.5 72945810.4 86838802.3 101065471.5 125009981.9 93879298.9 79277705.5 83566473.6 43512839.3 62204834.4 55484243.8 69831406 105717700.2 270561029.3 102298367.3 28443741.5 20216691.8 61644444.6 69259111.1 57122704.4 91865762.3 80584720.4 85446007.1 103096283.4 80321893.7 87945885 80077924.3 82499231.8 112141241.7 102486261.6 96650615.5 70988508.9 104763779 89988905.6 122876003.6 58723990.5 72840818.9 106752572.4 101687323.4 33778208.6 6013980.3 102659898.9 135803438.3 178551473.7 117580241.2 92656868.1 65892642.6 106281612.1 104748269.8 82323042.1 78512513.3 36880938.4 48243016.8 61261751.4 94832682.2 65444381 53062215 56679256.1 91426622 115352018.9 156613370.1 62370837.7 21831751 73599675.7 199.805_28.9 - - - - - 199.805 28.9 4 199.9696_25.9 1439061.5 1327351.6 1424935.4 1456519.5 18785903.2 9455695.9 7956751 19782155.2 17104295.5 15583053.7 5509512.3 10302919.5 17824246.1 6630665.9 6443052.6 15349020.3 11194322.4 21223509.7 4599409.1 32435493.4 9524777.4 5674788.7 7788000.3 5026321.7 17856652.7 1481564.3 1410477.2 1416076.9 13805659.3 6833903.8 10562583.5 16695423.1 5058894 7365275.2 11767480.2 4673322.9 2515566 14931679 10640052 19723501.7 9744045.8 13552201.1 9580800.5 19644184.1 9625836.6 10563585.8 15536156.2 16601271.3 1528510.3 1443363.3 1350694.4 0 0 0 9337997.7 16906511 5617519.9 10766793.8 13358633.2 12070527.3 14234263.4 0 11487196.1 9728385.2 9103959.6 12455763 11324739.3 8262776.9 16217119.2 19273990.4 989788.4 27622856.4 11338751.6 9364348.7 0 0 15161330.2 6967380 8783282.4 23118180.4 0 16000089.7 13180360.7 7366903.6 15378338.4 8192586.9 19493144.8 20152401.2 9581413.9 10745396.6 8449532.3 3042996.3 7467148.6 8198094.7 6507930.7 20462299.3 13681939.8 0 0 0 4817141.6 1790181.4 1621886.1 7201507.8 11909663.1 17185306.3 11488998.7 23909467.6 10178946.2 21090138.9 9486244.7 12970723.3 11362999.4 10486537.8 3074629.5 8991950.4 3110406.1 4581094.9 22665776.5 12208101 11764838.8 2988705.8 15143047.2 1795273 13581345.3 26190973.9 10404162.6 8024339.8 5576951.4 11946596.8 6581660.9 3149443 11404430.1 8102219.9 7566328.7 4156847.7 8491138.6 0 9722769.7 9419377.2 10324027.7 7747212.8 30705666.3 4376612.5 11405081.1 29528365.2 2432515.6 2660230 0 1684233.3 0 6315086.7 8868664.7 4364002.9 15820668.7 10184909.4 7308373.2 13937912.2 6110431.2 8551502.9 20468993.6 9455885.3 7387743 8657515.2 8976981.1 623359.9 9624234.1 12710786.5 5652549.4 7198275 8726398.8 7189775.5 10757984.5 1424830 5825485.1 8960956.5 7952647.3 15644075.9 12758223.3 16238014.1 7973656.3 8003650.2 10285626.9 11006469 19894487.2 15068584.2 12570970 8623825.6 15270991 21979145 29794837.3 12462438.4 12880519 26587133.7 10756466.6 8476254.9 0 0 0 636212.6 918120.5 917436.1 8728558.8 10247278 8311899.7 7956199.5 7780154.8 14013946.2 10290613.7 1586306.3 24232911.1 30150570.3 11862472.3 16938655 5177018.8 11221777.8 10955248.5 12736911.5 18580845.5 6665625.6 8713352.5 14018781.7 1411578.7 2539005.9 11437580.8 18997406.4 6245154.9 12779853.4 7441274.9 26533651.2 8449689 17068150 8035692.8 7120375.8 0 11284584 13478571.6 13180154.9 1208793.6 11465530.6 6131210.8 14005109.5 22445095.8 1081486.4 1114614.7 1086354.5 5839051.8 199.9696_25.9 C05824 S-Sulfo-L-cysteine M-H Unique InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N 199.9696 25.9 3 200.0104_35.1 2219708.4 1306444.3 3074975.3 4146205.1 0 0 887319.8 2135628.8 0 0 444804.6 0 0 4550057.9 0 0 0 0 1797575.8 0 1430514.6 791801.6 0 12909339.2 1340318 3335419.1 1544885.2 3061889.6 1063690 561770 0 725636.7 1455385.2 2196457.3 14623083.9 2164596.7 13757158.1 1947672.4 0 0 0 1117823.2 0 0 0 0 0 0 2929954 2168849.5 3144952.9 0 0 2264321.1 0 0 0 0 0 4125471 0 0 6016380.7 0 0 0 2015444.2 0 0 0 0 3916259.7 594352.5 0 500478.9 5758576.3 1964645.7 526163.7 0 6156345.6 6191187.9 4699967.3 0 0 1428840.9 0 3135481.2 0 6691713.7 0 0 6142632.1 0 0 0 0 1381949.7 4912897.3 0 2551124.5 3341381 2858155.5 1698602.9 0 0 0 0 0 0 0 0 5222987.3 0 0 0 0 1881122.6 0 0 0 0 0 0 4448378.5 0 0 0 0 0 0 3830432 0 94335.2 10597733.2 4185163 92273.5 0 0 0 0 799141.4 1645109.6 0 435468.1 1603230.2 0 6957621.5 6683617.1 0 2569186.4 4339948 1655237.6 0 0 0 0 0 0 2118244 0 1601655.7 0 1784703.1 1700997.2 0 2309056.2 0 0 0 0 1498649.7 14726403.8 1286285.2 2349369.7 2354077.1 0 2177306 0 0 1671563.7 1843636.6 1627495.6 0 0 0 0 1676086.1 18701713.8 2103900.7 0 0 0 1987817 0 1558371 1707462.8 3136379.3 1939603.7 2502914.4 5423788.6 0 2563277.4 0 554778.4 0 0 1402208.2 0 0 0 13742660.5 14646113 0 0 1320300.8 0 0 0 0 0 1375263.2 1075232 3503676.8 2182122.5 2538239.7 0 2156359.2 1020410.3 1053619.6 0 0 0 2888758.6 990595.7 0 0 0 0 0 0 902811.9 0 0 4600773.3 2312240.1 4240508.9 1654991.4 200.0104_35.1 C00971;C02803;C03757;C05653;C06052;C15769 4-Pyridoxolactone;4-Pyridoxic acid lactone;4-Nitroacetophenone;p-Nitroacetophenone;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;5-Pyridoxolactone;HBOA;2-Hydroxy-14-benzoxazin-3-one M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N 200.0104 35.1 4;4;4;4;4;4 200.0413_22.4 3691450.1 2494925.3 1216151.1 1605133.8 2831041.8 3786400.8 4117652.6 4361951 6819135.2 2717421 3387647.7 4181984.4 4967420.7 5695082 2864627.2 0 4652206.7 3340206.1 4174497.7 4373484.2 3668672.3 3389626.1 3597728.4 1961271.4 4143044.7 1890952.1 1960474.7 5034591.2 3684638.4 3520231.2 4538091.9 2571051.1 2929055.9 2787368.8 7423380 2723988.1 2278103.2 4147394.7 4007972 4153191.7 5127763.5 3901170 3085495.8 3923927.1 5242895.6 3865204 1505041.3 3594144.9 1274773.3 1504734.6 2511034.1 2096987.6 2191303.4 2346733.4 4263193.7 2726335.3 2821329.4 2598297.7 2567841.7 4437948.5 4874393.4 3846564.1 4329091.7 4731689.5 5607500 4433119.9 3509124.8 3953914.4 2979065.2 4204892.4 3491614.2 4136573.8 3431436.4 3336195.5 1734540.6 1455566 4752572.1 4109084.2 4523537.5 2939897.2 5247856.1 2887219.3 2988631.8 8126601.5 4043170 2673591.2 4007585.7 2205069.3 3852017 2700169.1 4432366.3 4368795.3 3417533.1 2392370.6 7748256.9 3716262.6 2765529 1595938.8 1442135.3 1904103.1 2235092.6 1193185.2 1395618 4237514.8 2125997.4 2517353.2 2612217.5 4331200.8 2338730.4 4623859.7 2889559.9 3091647.7 3086059.8 4611388.5 4939087.8 2558441.7 4686095.3 5595132.7 3258360.2 3535806.1 2920052.8 6474777.7 4613194.6 2409244.1 2888953.2 2581080.4 4093354.7 5251131.5 3890356.1 4043188.2 2634119.8 4752539.3 3663089.8 3973681.7 3010623.9 4456166.2 8594316.9 0 3650081 1528688 4730590.5 2768650.6 3850976.4 3050455.6 3723248.5 3826165.9 2026627 3319980.5 2615384 1568908.1 1894813.6 355030.3 6631666.3 3614228.7 3797018.9 3057005.8 3472660.7 3585692.9 3523222.1 2547294.8 3643800.9 3994142.6 4430149.7 3609563.5 3689945 4285573.1 4226774.8 3593200.2 3669383 4433232.9 3875637.3 3310693.2 3823864.3 2067265.2 8547285.1 4377747.2 5120664.8 1920379.4 2317809.7 3479690 3751671.6 2823727 4324808.3 3434203.9 2442102.5 2390647 4862322 2842548.1 2601854.6 3735019.8 4188774.2 2048164.7 5735297.1 2998680.1 5671518.5 3884014 2742763.7 2920104.4 1455745.1 2500769.8 2485652 2249002.6 4033352 8162588.3 3090784.3 4189687.7 3575189.6 3784973 4022418.8 3915311 3259050 3003089.1 4212019.1 3784133.3 2591526.3 3187360.2 3822742.7 4970274.6 2545335.7 3442146.8 3868956.4 2152508.4 2193305.6 2666257 2914007.8 3078250.9 3039852 3267455.7 3546683.4 3360415.9 4755269.6 3655919.7 2678798.5 2695224.1 3630206.1 3705963.2 4127765.3 10512662.3 3905071.3 3323766.7 3860280.2 3332958.1 3282517.5 2209646.2 2958132.9 2495087.5 2713974.6 200.0413_22.4 C04719;C10349;C20506 1-Hydroxy-2-(beta-D-glucosyloxy)-910-anthraquinone;Frangulin B;Versiconol acetate M-2H;M-2H;M-2H Multiple NA;NA;NA 200.0413 22.4 4;4;4 200.0484_29.2 4005875 2768632.9 2471018.8 2999901.5 2955087.6 0 1687438.6 2715109.1 5038567.8 2540049.7 1436629.9 350660 3641645.6 367235.4 3185983.1 0 3457682 3043830.6 1186238.9 2542181 2685447.3 3560236.2 2844884.4 0 3992892.5 3282918.7 2249704.5 1475689.5 3613953.9 2432138.6 2328697.3 3654347.6 4003500.1 2803787.3 4167528 3791676.6 2377425.1 3789692.5 2666665.2 1921100.9 2699717.6 1663573 581911.8 1050640.7 0 3979611.7 3157393.2 0 4835684.4 2436913.6 1471252.9 2579173.6 2407152.2 1911965.9 2081749.8 2919478.8 0 2488420.5 2644418.7 0 1938368.6 2741995.1 2725391.1 2743752.6 8275046.2 1949949.2 2286035.3 2970660.3 4120875.2 2659752.9 2663249 2434331.8 2380516.7 1067330 2083316.2 3400144.1 3070078.6 5532785.5 1691921.2 3872966.8 2317641.2 0 1687012.3 3424941.8 0 3096842.7 3115302.8 2209398.8 1720054.2 2321643.6 4412812.5 2479946.1 2207711.2 2910296.5 2734612 5342122.5 2518864.5 1999445.9 1491857.2 1300726.7 3099070.3 1548575.9 0 2847693.5 2528785.4 1842568.8 2022571.2 3766205.2 3072105 5353620.6 3095072.6 2046418.6 4652384.1 2312268.8 1453515.5 2111101.8 2060002.4 2604246 3818073.7 1112695 2379494.9 3851020.3 4422571.8 0 3250876.7 2298032.5 2935270 1948440.4 2690162.1 2515387.7 2605003.4 2417423.2 2042382.5 1533807.8 2825388.2 5378499.5 6459248.2 0 2525009.2 1738387.2 2813097.6 1606518.1 3107157.1 1934868.9 1417679.7 4952764.5 2481238.7 1710547 1011062.5 2650400.7 893424.2 1338802.4 3099582.4 1717128.7 1293333.8 2074391.5 1321738.5 2431272.9 1693994.3 4235230.5 1250031.8 3453629.1 3040491.9 1168629.1 3974760.4 4156969.9 2411302.4 4323186.3 2283189.5 2717265.4 2863903.7 3149029.7 2717008.7 3495180.6 3524567.9 2082785.3 6956100.9 1652407.1 2879996.2 2872977 1789883.1 1716632.1 3683366.8 5036831.5 3846042.4 1483136.9 4040994.7 2724830.7 1730886.8 2072841.4 1492437.9 3003781.9 3006413.5 3748986.1 3020047.9 2514513.9 3487614.6 3240062.7 1302214.1 918157.8 3092038 3002633.2 3317313.5 2564648 2261395.9 2279819.3 2975282.6 1875594.5 1605580 5650622.9 0 3204951.8 4137065.3 4454939.3 2583365.5 2507379.9 1766241.8 2935168.8 2991843.6 3394591.2 2191039.1 2286348.7 6691987.8 888264.4 1569194.1 2924564.3 2548812.7 2356867.1 2497654.2 3516284.6 3745885.7 2619949 5418691.2 3168250.7 0 3405593.5 2392221.7 3474526.1 2125098.9 1607108.3 2265698.9 952471.7 1276019.1 2142817.7 1494520 2185481.2 2630505.2 200.0484_29.2 C18419;C20141 Oxamyl;Acridine M-H2O-H;M+Na-2H Multiple NA;NA 200.0484 29.2 4;4 200.0678_144.5 248207.4 0 0 0 0 0 262101.6 0 0 300245.7 308052.4 335142.7 287207.9 0 426182.8 463765.1 387066.9 338851.6 518329.3 527492.6 584427.2 589874.1 643843.2 278113.4 290354.4 368213.6 336038.1 565393.8 499743 532839.9 655202.1 596425.1 731648.8 507529.4 449862.4 913535.8 567632.5 559596.4 533576.8 640410.5 622120.5 697251.3 290829.6 611291.5 421602.3 1072377.4 622049.6 624686.9 709828.8 703013.5 745444.6 384001 233104.3 368957.2 561878.2 412630.1 416649.6 619639.7 455108.5 351253.1 262267.6 508560.1 528972 403337.8 859760.6 1017092.4 638411.6 889544.1 695709 446972.4 817566 308881.9 509672.3 362336.7 400566.9 373532.8 405722 448357.7 400231.1 481698.4 887931.7 555557.6 289528.7 724030.6 615434.3 626871.7 639265.2 445197.6 612915.9 275293.5 481494.5 994353.1 295245.2 376368.6 533082.2 522874.4 501494.1 683677.3 670257.7 726930.1 674671.2 522088.6 700226.3 311030 741423.2 446415.7 439715.7 687746.5 726753.4 221455.6 868922.9 319484.8 759873.8 546056 761839.4 364636.7 339098.7 373811.7 633698.8 366649.3 646414.6 529033.8 590004 359424 378270.9 731524.3 242579.8 733408.9 467840.4 356449.8 335069.2 456335.4 452679.1 512810.2 750416.6 379153.6 461885.8 367068.8 1219832.5 384697.7 687416.7 517938.9 616355.3 486668.2 805059.5 416568.7 614412.4 486818 420982.8 489051.9 452253 278393 237154.5 778371.3 640926.2 651875.1 309361.4 464076.4 664174.7 590829.5 599848.4 522511.3 853882.7 1027161.4 231253.3 552961.5 342280.2 878258.3 488805.2 479456.8 550901 400109.9 597233.5 451198.3 281727.3 564108.7 701390.6 359298.2 514530.2 446390.5 847503.3 518386.9 751583.9 518292.5 894657.3 324501.2 612052.8 262466.5 416367.7 748303.1 469644.3 320029.7 204655.7 619907 746289.9 426653.4 412741.4 582236.7 490197.7 548960.2 326322.3 775915.1 714416.7 392763.8 417397.6 378610.1 470598.7 577099.8 251861.9 453287.7 630226 432590.4 233689.5 439343.1 324942 353967.3 826487.8 387706.8 0 753300.4 951627.6 626501.4 409778.7 428472.1 968635.5 947255.4 415424.6 359334.6 852718.5 502024.4 554907.8 306490 647670 355475 311251.9 426700.7 636615.5 612098.6 697003.1 453449.6 484339.4 625878.4 787650.9 486065.3 659383.1 391805.4 398626.4 200.0678_144.5 C04673;C07591;C09642;C10146;C14579;C17235;C18771;C18887 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine;Phenacetin;Acetophenetidin;(-)-Salsolinol;67-Isoquinolinediol 1234-tetrahydro-1-methyl- (S)-;Salsolinol;Fusaric acid;Xylylcarb;34-Dimethylphenyl methylcarbamate;Meobal;MPMC;L-Homophenylalanine;XMC;35-Xylyl methylcarbamate;Cosban;Propham M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N;NA 200.0678 144.5 4;4;4;4;4;4;4;4 200.0678_296.1 0 0 0 0 0 0 0 0 0 0 0 178590.9 0 0 0 260521.1 224663.4 357485.9 193694.6 644384.4 368711.1 420771.3 194527 376375.7 1243141.9 498646.4 310384.3 181382.5 518192.2 280029.6 227345.8 203512.2 497499 391487.1 548266.1 709137.9 1397869 738423.2 350148.4 546157.9 688821.4 369103.7 524196.2 602720.4 747794.9 1094693.7 697527.7 440805.1 539023 471264.4 931014.3 309185.4 628508.7 391342.8 625628 1066260.1 895807 810611.5 470076.5 914089.4 1012968.4 177162.2 176900.3 424477.3 351422 947652 320620.4 571860.2 1092538.9 447143.6 346095.2 261003.7 679385.3 170238.3 191063.4 559036.7 494934.4 0 546704.6 629719.3 957406.3 209125.5 205181.9 309487.9 234745.9 752693.8 866764.6 390138.3 445499.7 1094592 447319.3 512773.9 203795.1 681128 736227.9 457786.8 888238.6 289982.2 345608.1 286665.2 259893.4 317662.4 347499.3 383911.8 321959.8 601832.6 915111.7 875387.2 387831.2 568410.9 925210.8 281010.9 524707.1 318322.8 844791.7 385686.8 236546.2 261857.5 465908.2 581861.1 373817.7 510638 821344.5 403654.2 521381.3 726360.2 660522.1 293709.5 355557.5 276847.1 475806.3 282818.8 580748.4 1069400.2 312714.8 244159.8 835694.9 1145228.8 456867.7 410091.7 311031.1 150659.8 401242.3 265861.7 261418.9 389299.6 1230392.3 576029.4 620377.8 431323 293812.2 340931.2 336250.1 294906.9 672561.1 273946.8 328250.9 227359.9 616444.6 279553.2 277479 1116791.5 442855 619494.3 839837.4 298152.2 775799.2 551814.4 256540.8 1189682.8 246812.2 294580.8 439657 737006.1 599896.5 226605.7 304989.6 578135.8 933005.2 639642.6 1118311.7 814258.7 611848.6 634272.4 378057.5 532159.6 209268.2 173927.5 621886.8 436118.8 897016 707118.8 295652.5 151870.9 238431.8 1275882.7 103260.8 627385.2 1138426.6 448951 383317.7 804189.2 841239.3 394062.6 1331291.5 741807.9 204662.6 743415.7 258351.6 333689.2 773892.4 562550.3 491190.7 414777 764723 561270.5 946540.7 369540 899910.6 221126.5 275858.2 1454916.9 621472.4 457259.9 431753.8 956639.6 369658.4 527566.2 31454.7 406141.8 440134.6 742776.3 650244.2 163594.8 470934.7 277024.2 286400.2 58913.4 824603.6 870004.6 183421.3 232770.4 541139.9 421591.1 684618.4 206778.2 688041.7 200.0678_296.1 C04673;C07591;C09642;C10146;C14579;C17235;C18771;C18887 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine;Phenacetin;Acetophenetidin;(-)-Salsolinol;67-Isoquinolinediol 1234-tetrahydro-1-methyl- (S)-;Salsolinol;Fusaric acid;Xylylcarb;34-Dimethylphenyl methylcarbamate;Meobal;MPMC;L-Homophenylalanine;XMC;35-Xylyl methylcarbamate;Cosban;Propham M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N;NA;NA;NA;InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N;NA 200.0678 296.1 4;4;4;4;4;4;4;4 200.0717_42.6 0 0 0 0 0 0 804055.6 848771.1 0 811311.6 0 935498.5 961461.2 1339341.2 0 0 0 0 1057942.8 0 640990.1 320840.5 631080.3 2602162.1 856251.5 0 1066416.5 1129332.5 319440.3 0 0 971758.3 0 978035.7 2376965.3 0 2668652.1 760244.3 0 1044248.7 0 839507.6 0 0 993207.8 0 0 0 0 0 0 0 0 0 0 0 1543325.8 177827.9 0 1272293.8 915945.8 0 2244609.5 1188207.4 1289112.4 0 0 0 0 483267.8 0 1262808.3 371163.8 0 0 0 759939.7 710348.8 461167 0 1589222.6 0 885635.5 1904615 553607.5 0 474411.5 558301.3 450732.2 1131663.2 2229728.8 0 1487163.1 0 0 1585621 1715858.4 0 0 0 0 0 0 0 0 0 0 1154919.5 0 0 0 666245.9 919490.2 0 0 846108.4 1040646.5 1251343.6 410879.8 617801.2 0 1414010.2 1440414.9 0 1201435 0 0 0 0 1818907.3 709850.7 0 1746599.7 1312293.7 732148.8 0 2203529 0 0 0 1785968.1 1052846.6 881043.1 850410.3 606958.5 0 0 0 0 0 1008176 979049 1747249.2 0 728820.4 0 0 609451.7 0 0 776261 0 0 928098.2 0 461428.1 0 0 0 0 662554.3 2234786.2 1882750.5 0 0 0 0 0 0 747809.3 0 432186.3 0 0 0 1008324.4 1194013 2586648.6 0 571262.4 0 711124 0 0 0 1023854.5 0 0 0 0 0 0 0 725153.7 0 1869976.8 792526.4 0 0 0 1527415 1614126.1 0 0 733653.9 575751.9 0 0 991293.4 0 0 1225815.4 0 0 2395272.1 1040918.7 0 652031.3 247301.9 812312.8 0 1292940.1 0 0 0 387989.5 0 987718.5 0 0 0 0 0 0 0 0 0 200.0717_42.6 C07491;C08061;C11172;C18833 Carbaryl;Carbaril;2-Aminobiphenyl-23-diol;Simazine;Fenfuram M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 200.0717 42.6 3;3;3;3 200.0798_59.1 365325.6 0 424081.2 411965.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388047.5 395983.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377826.6 412177.5 0 0 252553.1 806558.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348829.3 273229.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256717 313405.4 0 0 264999.3 302230.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275589.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342142.2 310309 0 0 0 0 0 0 0 0 0 0 0 44184 0 0 0 0 0 4789577.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404817.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411591.2 415930.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533287.7 0 0 0 390483.8 362698.2 0 0 0 0 0 0 0 0 517226.4 0 0 0 0 0 0 0 0 0 0 420916.8 394696.9 0 323112.5 200.0798_59.1 C03417;C11777 N(omega)-Nitro-L-arginine;N(G)-Nitro-L-arginine;Iproniazid M-H2O-H;M+Na-2H Multiple NA;NA 200.0798 59.1 4;4 200.1219_189.8 0 0 0 0 0 0 0 0 0 548741.3 0 1874.7 30119.7 0 0 0 0 0 134585 0 381400.1 207271.3 0 0 144878 0 0 82324.5 316523.8 0 0 0 167991.1 0 64737.6 0 0 0 0 109762.9 0 87198.7 269023 67741.5 124511 0 0 0 0 0 0 0 0 0 372940.2 305879.8 0 63445.2 0 88213 110299.7 0 0 0 0 52215.8 0 0 75679.1 0 0 436956.9 0 65913.6 0 0 0 0 93101.7 116831.2 0 0 138393.9 0 0 0 0 0 36838.2 0 0 0 307720.8 0 0 23538.5 239170.1 0 0 0 0 0 0 0 0 0 167038.9 62194.2 0 153811.1 0 0 0 254756.1 156396.3 0 0 0 0 0 0 0 0 0 0 164104.7 0 0 0 0 0 296652.7 87940.6 0 0 0 0 0 0 77882.5 0 82338.9 0 0 219835.2 180332.9 61314.2 297328.1 0 0 0 0 0 0 83852.3 0 0 0 0 97757.2 0 0 0 74570.6 0 103857.9 0 79324 190034.4 0 177457 0 0 0 0 0 0 102623.7 312167 0 135928.5 0 0 973652 86415.6 0 0 0 0 87895.4 0 0 77996.9 87176.2 117917 0 0 0 0 0 385566.9 0 63039.3 14496.2 0 0 62560.9 0 0 0 128821.8 0 0 0 0 0 140099.1 0 77460.7 0 0 712285 0 0 137315.2 0 0 0 182173.2 32132 2708.3 0 0 278197.8 0 0 0 0 0 0 0 43986.1 0 0 0 0 0 200.1219_189.8 - - - - - 200.1219 189.8 4 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22422185.1 22614064.6 20188392.6 23433516.6 23188782.2 24261717.9 26136544.6 24071264.5 25045319.1 9429341.4 9987274.1 22887340.7 21825387.6 25665570.6 22703444.1 21940235.7 22382566.6 19587493.7 24917483.8 23087181.9 22696641.5 25287385.8 23109215.3 21742014.7 24347385.8 23491686.4 25459447.5 24209013.7 24585831 25161492.9 22533752.2 22411904.1 17811445.8 12411095.3 8445357.8 7260370.3 9063631.3 13108235.3 22306388 16605688.3 21239463.1 22877195.4 23558244.1 19708452.9 23553706 18187485.6 22351664.2 21273181.7 23730624.3 20885596.4 21642362.9 22701488.4 24848400.6 22368787.4 28031589.9 22703786.9 18889559.1 24299272.6 13181413.1 24465840 25046911.5 22431604.8 23097826 25197728.9 16956702.7 24841483.8 24520787.4 24300551.5 23197937.1 24735935.2 24679955 23629642 0 23866815.2 22596968.4 26603165.5 24836910.5 22404891.1 24665071.1 23598763.7 25628842.8 13889450.8 11572778.8 6120211.4 8171667 9135103.3 18497024.8 24585315.6 21514164.9 19550786 30055417.3 25587109 22568860.7 24658530.4 19142508.5 26040113.6 22797323.2 27413320.6 27042487.2 26140612.7 22801359.5 25904674.3 17713309.6 26768821.4 21733777.4 23996274.9 23133971.2 26157017.5 11831846.5 19599354.6 25426141.4 25225267.2 19106724.9 20914341.5 23750493.1 24439978.4 25541410 24806986.5 21801417.4 18760855.5 21304548.3 18450991.2 24565016.1 19564743 19434856.3 20616803.6 15974845.7 22081042.6 19287567.4 21098343.2 24731707.5 16891847.1 20962052.5 4959431.7 8186220.2 12404597.6 14148472.3 22009464.6 22983953.4 22438267.2 24209697.4 25083737 24448064.8 21784439.2 21542881.9 18140300.5 23889279.2 22891408 21853908 19316570.9 25494375.6 22416159.9 23038678.7 21475182.3 19790120.8 24711606 26421780.8 7747353.1 6054020.9 21190254.3 22910496.9 24209221.2 22449969.2 22845410.5 24766694.9 18700834.9 24193281.6 23644214.1 24072192.8 0 28443698.7 24952929.4 24146408.4 22511866 22897465.1 24772602.7 26519099.2 26018436 18327893.8 19054461.1 10911929.7 24106837.7 200.9315_30.3 - - - - - 200.9315 30.3 4 200.945_117.5 1312571.2 428430.8 580290.9 521952.7 810512.6 742429.9 679357.8 1016359.7 274487.7 756797 798904 1050341.1 716844.8 1002160.7 674427 909721.3 794017.1 971552.9 1075010.5 783972.9 987062.7 716477 741362.6 758681.3 994472.6 708947.7 560366.6 646776.5 1211504.8 718560.4 785071.6 818227.6 537231.5 1062104.5 721025.6 1037663 1031342.3 1091246.7 607734.1 811305.8 965154.2 732736 536169.6 631961.6 811584.3 806580.8 880270.9 909691.2 771900 593129.2 1063282.1 937935.4 739959.6 702631 782817.9 406538.4 888207.9 916520.7 595823.4 829720.7 824118 558849.1 498096.9 1102583.4 705998 728537.7 1045798.1 940787.9 703187.1 394245.4 976918.1 594957.3 93468.6 780517.8 624237.9 425818.8 808868.9 757905.1 857136.8 1033890 1000680.4 858377.7 896460.5 882324.9 889082.7 1039874.9 888426.6 938686 1023740.1 865139.6 888783.7 1021068.9 1086815.2 940293 668389.1 1008326.2 916115.3 758272.6 801129.5 934006.8 610782.4 503105.2 458318.3 557605.3 901479.8 853187.2 631181.9 605784.4 574607.1 886067.8 622867.3 658141.4 896575.6 776995.2 571996.1 669517.9 848989.7 805388 756847 662781.1 879762.4 555246 884785.1 674318.7 939795.9 781122.2 1106419.9 995994.2 715184.6 799373 700721 890065.3 791409.3 921490.9 927105.4 718091.9 973949.5 1434343.9 1028243.3 981382.7 919503.2 761173.3 907839.2 1001181 912649.1 964641.8 790109.1 678924.8 762651 744356 378937 597611.7 823402.8 439743.8 1003250.1 946216.3 700136.4 458279.5 557999.9 960568.4 501904.4 917705.7 813125.6 942465.4 795048.1 865569.2 631223.3 975706.4 1036233.3 879090.7 745825.2 462362.3 770881.8 624388.9 512732.7 874662.3 957900.9 985505.2 1008976.7 1064632.2 936058.6 990235.8 1056299.5 867712.3 691164.4 1068627.5 920856.1 920118.1 1083700.5 1100447.4 973770.6 1078258.3 905029.1 1088007.5 631118 1064687.5 570485.5 881294.9 302825.4 686352.7 540420.6 747624.4 991900 704936.6 694545.8 926592.3 933176.6 896191.6 1127854.2 1166884.8 537759.4 610139.8 758470.2 963690.5 619954.4 765549.7 557722.6 1010941.7 867048.7 718935 953306.9 1218647.3 1129625.9 919602.8 729610 602568.3 818430.7 612894.2 538761.6 949685.4 656844.2 701583.6 753578.1 713669.7 1517797.2 1153709.5 783071.6 653299.5 1007779.3 1092157 703140.9 677162.7 1014268 577485.2 804839.9 606411.8 1054175.8 200.945_117.5 - - - - - 200.945 117.5 4 200.9727_21.3 0 0 0 0 777114.3 383854.3 869330.3 676225.7 454434.9 308364.2 0 217071.3 2271267.5 0 3524954.6 466029.7 350632.5 651352 832772.8 2920754.3 508409 3375492.4 177484.7 0 608652.2 0 0 1913202.9 4675431.8 2351832.1 499281.5 3156980.9 0 263808.6 525940.3 0 2502597.9 542472.3 443325 939391.5 5776550 436197.1 326113.2 8284894.4 399384.9 675953.5 937083.1 1081095.9 0 0 214533 0 0 0 468115.4 1122586.2 362727.8 633657.6 715079.9 557481.9 985673.9 309292 531884.9 572412.7 680554 599379.1 632590.8 383127.9 4240715.7 981672.7 284412.9 4353466 581627.3 902163.5 0 0 607596.1 573800.8 522047.2 7758518.6 200988.3 1267155.5 982216.7 655194.2 2818644.9 529700.7 5722470.7 6518273.8 592465.1 480555.1 440023.1 193785.3 468292.6 776237.7 415656.2 6842595.2 696548.7 0 1950704.7 0 0 0 0 297946.4 836281.7 773305.6 611081.4 5955778.8 617095.7 2808799 517972.9 2140314.1 666226.7 541679.4 221978 2108448.8 194876 196351.2 6833133 2817295.9 506999.5 481541 4589695.5 0 568885.7 6899499.6 653419.1 607901.9 478710.5 569280.1 393858.6 415297.7 520064.2 466665 383386.4 0 246402.3 0 426787.1 550493.8 509468.8 376621.5 3630651.9 254561.8 458878.7 7685735.6 0 0 0 0 0 0 0 0 2942503.9 0 1493207.2 96948.7 0 0 4142335.6 2459817.6 352827.9 1104004.1 0 0 2844435.4 303767.3 0 1347393 2969631.9 0 0 0 0 0 0 1355055.2 0 1525126.2 0 0 0 68484.3 7288618.3 4372226.1 1819.4 1289365.7 415559.2 3742075.5 5313379.6 304636.6 2819781.2 6216793.9 3630453.9 31947.9 0 0 0 0 0 0 235549.9 176653.3 175801.2 142745.9 1373668.1 466030.1 205396.6 161679.7 4507134.3 7507661 235154.3 3155828.6 0 1613672.4 250890 674746.7 5195680.6 80423.1 242017.5 5251827.5 0 0 397828.5 3729545.2 233934.9 474208.7 27789.8 7478442.1 109022.5 2920316.3 316171 41838.8 0 2572101.7 1437393.7 306838.4 0 3007487.4 50543.1 1754571.2 2117554.1 0 0 385738.6 0 200.9727_21.3 C14397 Dinitrochlorobenzene;1-Chloro-24-dinitrobenzene M-H Unique NA 200.9727 21.3 3 201.0025_40.2 1036406.7 2268746.8 2555765.3 0 949112.1 608383 486199 600992.5 310078.1 366895.5 0 267290.6 0 1809621.3 767597.3 0 582846.7 1493264.7 1755236.9 704451.4 1138144.3 1415954.1 1160186.7 6630294.5 908523.7 0 0 1113208 696169.9 1421986.9 876393.7 1635006.9 0 237974 4982361.3 0 7247292 574218.7 0 643668.2 604388.5 564587.5 576660.8 690440.8 497987.9 569361.9 606679.5 432165.2 5205620.4 0 2652933 0 0 0 904863.4 2274266.5 1000558.6 499170.6 813773.5 4775635.3 680666.9 633768.7 741313.1 660963.1 870174.5 1173443.9 962708.7 472296.5 469165.4 799604.8 0 2628508.4 1296244.2 651002.2 0 6963097.6 1472833.8 673258.9 706885.1 733333 2836077.1 540573.6 708633.7 754072.4 1474181.9 873717.8 2430347.5 0 2543757.7 613783.2 1001818.5 3176849.8 464188.7 928809.3 525403.5 613771.2 992633.6 0 0 5292850.6 6200747.3 0 0 830105.3 358271.5 291970.7 413580 404046.6 923747.6 796042.6 855133.6 2293691.7 1135761.4 248796.8 0 2304175.9 0 0 786483.4 608975 333912.1 0 865037.2 48123.3 1048313.7 811674.7 0 0 0 0 2651266.3 0 3528022.6 4661656.4 2717438.9 679443.8 0 426586.8 639415.9 673488.8 2196157.7 1088746.9 0 0 2632047.3 988566.4 0 0 0 2217214.3 0 1450095.1 613812.7 0 0 829475.8 0 760762.9 0 0 573181.7 0 0 996455.4 0 1090906.1 0 0 0 0 845166.7 5899896.5 763896 0 2723074.3 0 0 289254.6 199997.3 1616801.1 0 909983 1018587.4 1630799.8 0 687975.9 1853351.1 7888830.9 167179.7 261209.2 0 709872.4 582054.9 470726.2 733040.6 1032169.6 3926274.6 3955481.3 0 1747341.6 0 0 0 0 0 0 1128834.1 2146346.1 174670.7 0 5021818.6 5824014.2 61075.9 41925.1 1195337.7 0 72975.3 266332 0 0 0 1701814.8 5381827.1 0 2136239.4 0 2061268.4 861664.8 1063613.2 206422.1 0 222109.1 927984.7 1524251.5 641185.1 0 0 0 0 0 0 0 0 0 2772269.6 0 1493948.6 201.0025_40.2 C04324;C04434;C05364 (1E3E)-4-Hydroxybuta-13-diene-124-tricarboxylate;2-Hydroxy-4-carboxyhexa-24-dienedioate;4-Carboxy-2-hydroxy-ciscis-muconate;4-Carboxy-2-hydroxyhexa-24-ciscis-dienedioate;(1E)-4-Oxobut-1-ene-124-tricarboxylate;4-Oxalomesaconate;4-Oxalmesaconic acid;4-Carboxy-2-oxo-3-hexenedioate M-H;M-H;M-H Multiple NA;NA;NA 201.0025 40.2 3;3;3 201.0228_34.9 1971997.7 1715462.2 2977724.3 2898390.6 0 11202183.6 17570748.2 0 0 173238.1 0 5646353.5 2296382.2 0 0 4232949.9 0 118448.5 57441.1 25769316.9 121560.4 237438120.7 15778383.5 2590768.2 0 3042190.3 3368807.9 0 232129494.9 427414.7 0 84680.1 0 0 49289 0 3169899.2 22036.6 10739039.9 4330195.2 29256.5 6642636.5 166736.5 21832113.4 0 15039057.5 4494542.3 8786616.6 2762906.2 2675348.9 2413185 5228361.3 9563351.6 11756346.8 351386.7 118228.4 2495091.1 0 0 1798634.1 50510944 573436.8 0 0 49816224.4 0 0 0 1163581.6 0 0 6204393.6 54864379.7 0 12667030.3 14631134.8 4312377.6 55343294.2 0 0 59553919.6 0 0 0 0 0 0 0 3682134.9 3801832.6 249666.4 67256937.5 2538383.4 0 0 0 0 13794330.3 11426497.3 10392269.9 20206298.6 24162232.5 24784455.8 7384924.8 8461144.4 10216764.3 10923330.2 6972782.2 5159049.5 11430422.3 12609869.9 16757900.5 6423835.4 0 0 10102113.1 7541432.6 8504711.9 9012937 6323179.3 9782533.3 8628772.6 8301008.7 27456655.3 7777339.3 10507015.3 6515043.5 7418337.3 0 0 10338725.8 7191104.3 6200389.1 26223313.9 9709011.8 7973724.1 11193058.4 5361498 0 12583095.3 0 6171795.3 7260076.7 8705339.6 5614131.5 10301240.7 26471615.4 28971911 17708640.4 8345987.6 12205974.8 19552716.4 0 0 161282854.3 0 0 0 0 27900998 978576.3 0 0 0 0 648703.2 133134385.2 26278381.7 1666186.8 0 0 18203736.2 0 13056694.8 16119801.3 0 0 32502522.2 16417828.3 0 0 0 25236045.7 0 0 0 12092362.2 25789086.9 12575145.6 0 0 0 0 1651546.2 8335171.5 0 29245554.8 16419291.8 8425310.1 1015954.2 2567900.7 2783750.8 0 0 0 0 0 0 0 0 190376749.6 194473424.3 36373037.5 0 0 0 0 0 26879033.6 0 0 0 2153178.2 2093665.8 0 0 0 0 0 0 0 0 38278097 0 1130389.3 0 37135628.8 0 0 0 0 0 0 3077845.7 3582975.1 127544.7 2532189.7 201.0228_34.9 C04839;C14623 3-O-(36-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate;6-(Ethylthio)purine;6-Ethylmercaptopurine M-2H;M+Na-2H Multiple NA;NA 201.0228 34.9 4;4 201.0266_155.3 224463.2 309330.9 224197.2 484402.8 0 0 164970.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400648.9 0 0 0 463217.8 654847.1 0 517995.8 0 0 0 259085.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546811.4 787916.5 545744.1 548427.1 238294 152116.3 486439.7 0 391425.9 0 275557.5 673229.4 0 0 452461.3 609074.9 0 0 0 0 0 0 0 490030.8 542028.4 477426.5 256275.1 407222.8 0 472961.2 0 504500.8 0 408690.3 0 376066.6 0 306940.6 503593 582169.5 461017.5 0 302768.3 548022.6 0 0 445060.8 534389.6 166106.5 271467.5 279383.5 16704.8 543068.1 587612.8 454923 494275.7 0 0 0 0 0 0 0 0 0 510678.8 0 430628.8 0 0 310059 0 476040.3 0 396082.7 845161.9 340007.7 479948.8 0 544420.1 519026.4 334392 328496.9 0 369548.7 0 476864.1 319350.2 0 241397.3 0 0 471089.9 0 0 493505.3 0 272177.3 247432.4 225001.3 233652 63634.8 297916.1 392121.7 0 0 388743.3 301230.6 406622.1 531226.8 365359.5 342661.5 0 0 512332.5 0 490411.1 0 391227.4 292083.5 0 284414.6 0 365055.4 0 661785.2 353290.6 0 544375.3 0 465072.7 0 0 0 0 261110.4 0 361477.1 0 481797.1 591047 0 407226.7 603754.7 551839.9 0 0 0 709889.3 44831.2 540819.9 168160.3 665013.4 768378.5 189654.5 0 471722.8 352454.6 0 329435.3 430618.1 379709.4 348278.5 293568.2 351789.9 369010.4 443870 425118.3 0 0 0 540728.9 440124.5 0 536728.4 178398 0 0 452402.9 0 0 501878.3 0 460834.4 394933.1 390717.8 78433.8 0 502382.6 493927.5 527436.1 0 273109.8 0 0 514561.7 879769.8 250053.6 0 201.0266_155.3 C12248 5-Hydroxy-2-oxo-4-ureido-25-dihydro-1H-imidazole-5-carboxylate;2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline M-H Unique InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N 201.0266 155.3 3 201.0266_36.2 1469318.6 1635090.7 1342584.8 458140.1 3636857.2 2666709 2914289.8 4708869.1 3866237 5184581.6 4098484.5 5121015.4 5924492.9 4662862.1 5116837.8 4491784.1 5943536.7 6150591.8 5684792 4837290.3 6654542.1 4081456.3 4319142.9 5590467.3 4389247.7 3006973.2 2450428.9 4323913.2 5702274.6 4694947.2 6208193.2 6171610 5289176 6331782.6 4009470.1 5407914.5 6270863.1 4632221.6 6020072.8 7006643.1 3864874.1 6195641.4 5582013.4 6114542.3 7031156.2 5198529.6 4528200.6 5127474 2470401.1 2183721.2 1386624.7 1799142.4 610299.6 882665.9 5815309.9 5584356.3 4933215.6 4721487.2 3580803 3574910.5 5237631 5355543.2 5726407.8 4755524.3 4667141.4 5062376.7 3587914.2 5233044.4 6247682.5 5957994.2 6584073.1 4962557 5403881.3 3704222.9 687293.2 870015.5 5715916.7 5713040.8 5555292.2 4519085.1 5663470.7 5292457.6 5476742.1 4012163.6 4234366.5 3999205.1 6415430.7 5699075.5 5172058.7 5221943.3 3883470.8 5648391.7 4706418.2 4763529.1 3532269.4 6252120.2 4542581 2347663 2097968.2 1255281.6 1303876.7 1546752.2 2586170.5 7408350.4 6161810.5 4828745 5117882.7 6170129.4 5693892.3 6278380.4 5017749.4 4172367.4 5037464.5 5070771.1 4353402.3 6194160 4658779.3 6345671.1 5523931.1 5693236 4938311.5 5136375.8 5612994.2 1586055.2 4432946.7 4263156.6 4445633.9 5762228.2 5954601.1 5656282.3 3956178.9 5349782.2 4657375 4894187.4 4340456.9 3751123.3 4258039.5 1605366.8 4981879.7 3712387.2 5185620.8 5003743.8 5531037.2 4986390.1 4694327.4 3374692.6 985760.4 1427448.8 1366504.6 2016054.2 3501243.1 2728867.2 7832793.4 4078051.2 2337202.7 3843912 2370135.8 7078423.8 7710232.5 3659928.5 5285881.7 5008677.3 6836584.6 5130602.8 4832889.3 2417474.4 2534471.1 3408586.6 3840351.1 3365293.7 4715978.2 4529903.3 5023364 883261.5 2128326.4 4611206.5 6310816.2 4278541.5 6014016.8 4526020.6 3742844.4 5861516.3 4817910.1 4698054.1 6404007 5759802.6 5704421.7 3898192.2 5802293.6 3979879.1 5633720.4 4666607.2 6874592.8 4094485.3 4264187.3 4282097.7 2895191 5531438 2162796.9 3317804.7 1891843.7 1790646.5 6458298.1 5133633.8 4014677.5 4594025.1 5073474.3 4747942.7 5231727.7 5309285.1 2995998.5 4613117.8 5984511.7 4024051.1 3840702 4427472.2 4906762.5 5611703 4338422.3 3379295.2 5993083.7 4046266.3 1430276.7 1555500 4028667.6 5804952.7 5673626.1 5596572.2 5859112.1 5406055.8 6946962.3 7663404.7 5854687.7 4656122 1868698.1 4445493.5 7298646.1 7197305.1 3791217.8 4408150.6 4424857.3 5109924.3 5289388.4 1281289.4 1884970.4 2408966.5 3027886.6 201.0266_36.2 - - - - - 201.0266 36.2 4 201.035_22.4 15761899 11809208.1 11322119 12272057.5 20222422.9 21568288.7 19621739.2 16913369.7 40095330.7 16975292.6 23263654.2 26136139.2 25885656.1 30939771.7 16758611.8 6506488.1 26034114 21123663.1 28738192.6 26526421 20483413 19221197.9 18095413.5 15508628.9 26964564.3 12113369.3 11921215.7 29541543.1 21355663.3 23942428 27032686.7 18068935.3 19673829.1 17625745.9 29470228 17515855.4 11976230 26721810.9 22635413.6 24071879.6 30135191.8 21142711.8 15090812 24870171.4 17336396.1 24281834 7156885.5 19127519 11795755.6 10758007.3 11414517.9 13738526.9 15011843.7 13860345.5 10484528.6 22250536.1 14284382.7 14870750.6 15498207.5 26643336.4 31861778.1 27170663.4 22794667.5 10179363.5 31583162.5 27321949.5 18743079.4 25617333.2 18809571.4 23429564.6 23624437.5 28789605.2 20798077.1 21803644.8 11847316 13113624.8 28950953.2 26135584.2 29049097.9 15406113.2 36069880.5 16876865.9 19727413.9 7930655.7 25978969.2 17344245 26307057.3 16913318.5 25710816.6 19110287.8 26883030.5 29412223.7 22679079.3 18016526.6 7133600.4 24537853.6 17266159 10564651.7 10897150.4 11460436.2 12948807.9 11034531.1 10639496.3 27852452 16841319.8 16285465.5 13792088.8 22844713.2 16643531.9 30018839.8 16900783.4 23029834.4 17553899.3 24033288.3 26950963 16304062.6 29660968.3 34547102.1 20913689.6 22690990.3 21063753.7 36803171.7 28104248.8 11308103.8 17937296.6 14853765.2 20794778.1 27083704.8 25076782.9 26370531.2 17685934.1 29235624.2 23351150.9 23542601.5 17222270 29185295.4 11506174.1 7312606.3 23702687.6 14903556.6 26009606.6 16171917.3 19857163.5 19109645.6 26136019.6 21563356.4 16200324.9 18012313.8 16099688.2 9745689.4 11421115.5 5445061.6 39714060 17398619.1 24221188.9 16672261.7 20776811.8 20693874.5 20441172 13112483.1 18933980.2 26772708.5 26272071.3 21736188.8 21896492 20275363.2 23271123.7 22813391.6 22257682.8 26800823.1 20516798.2 17809749.5 21951894.6 14103109.3 7301639.5 23307042.9 30304437.2 14507676.8 19736816.4 23789198.9 22378173.6 20316783 22304970.6 21284356.7 17548692.5 12682402.9 33895322.7 13689207.7 20008868.5 22601322.1 22481676.1 12882111.3 35232832.7 18634682.2 32447317.9 19976059.3 15846116.9 10126549.6 10552124 13534804.3 12516636.3 12270459.9 29251402.5 14044151.3 23092477.3 29378223.7 12344974.5 27330211 27913050.7 30215109.4 20228561.9 19853021.3 30660878.3 26973054.2 14882334 17993929.6 26634536.8 34243855.7 16926087.9 22275103.6 25959920.3 12914250 14328432.5 12616817.2 15693843.2 16015799.2 25626003.3 13709311.7 19791672.3 23088605.1 36203600.1 20066267.5 14277051.9 17331811.3 14420930.6 14475192 27912705.9 13920392.3 26066156.1 22720479.6 28598743.4 23090504 23400200.7 10975549.2 10331235 11170945.3 11791932.2 201.035_22.4 - - - - - 201.035 22.4 4 201.0387_26 14324019.7 195313479 13992622.8 16100441.6 11699101.4 10754737.8 14222884 19723533.3 8216706.4 6580576.7 9102148.7 1114298.3 13942820.8 1815134.3 8150886.2 5324966.3 6723205.7 16866462.3 1810661.6 12144534 5598492 5829911.2 9524790.3 2222835.8 1687453.4 13232972.9 14615984.1 3370049.3 9701470.3 5953152.5 6592683 21798754.9 818246.1 0 2270044 3880056.5 3946644.4 146392.4 8407124.5 12977615.8 1627780.1 489854.7 3039954.4 6116060.3 0 6787820.8 9800586.9 8432757.7 14166920.6 12533955.6 168551741.3 219207541.9 20769372.4 18994102.7 4702769.6 5091788.4 2982340.8 5466113.5 6966542.1 15373798.8 8461717.8 6672412.1 7853326.1 7279208.6 6049441.1 2583949.8 8852110.6 4142724 6978201.4 9193001.8 5033621.1 3177712.4 7272868.3 6888620.1 15137675.7 16238778.5 4061214.6 6194264.3 10729958.7 4739764 10802112.4 9802116.3 8520885.1 8490553.1 4644553.2 3017228.3 2261602.9 4127401.5 19395947.2 0 8674290 15994391.5 8885012.2 3467486.1 3120148.8 4658053.5 3009535.6 9748691.4 9787159.3 151201981.1 127169760.7 10353957.3 10315285.7 6289312.4 4766078.6 7441723.3 8782671 15043386.2 8333608.2 8493169.3 7018816.2 7886898.6 8826686.2 4781994.1 7447785.2 4766975.3 5319043.5 3940401.2 9111313.8 4443740.3 6186099 4093096.7 6439236.2 10887380.4 6526011.5 15905912.1 6318254.7 8755007.7 6075420.8 6705769.2 4820899.9 5389978.7 6311704.8 6119393.1 5633109.9 7566378.9 7445583.5 3375498.6 7069439.5 4910442.3 11178634.7 5994883.5 11013996.4 6174531.1 15536623.5 25328227.6 22424006 23816768.8 244340788.5 154988709.9 12468489.8 0 27372901.3 0 5748325.8 4431032.9 0 6349606.4 8630439.8 865945.7 2099037.5 26987110.8 0 3367520.9 3636553.9 785363.7 3346158.3 625282.1 4293816.7 1917348.3 2521024.3 3408916.8 0 18219133.5 3626387.8 5552539.4 3593219.4 5101490.7 3288752 3471344 3809465.8 853528.2 2589182.9 9227383.2 10552615.4 7056942.3 2163821.3 21099785.8 5959582.9 4830913.4 13440268 5092624.8 27986763.5 18729248.8 2396385 0 17914834.6 21558601.5 181172367.8 191313005.9 9039457.7 9530870.9 387646.2 10177771.4 0 3495977.4 7513933 3337029.9 3753835.5 2034980.6 14142182.2 9110599.3 0 11522482 2360816 1055152.9 5172640.4 2686999.1 0 2898328.9 15612631.6 11459836.5 11659841.8 12691961.8 17277126.7 13190585.4 8914877.2 8468671.7 2088747.8 25634863.7 7421652.3 22179878.7 0 0 0 672911.8 2437828 8829750 3392592.8 0 0 2806343.4 16457103.5 7553064.4 8432061.7 147103916.5 5237582.9 201.0387_26 C00031;C00095;C00124;C00137;C00159;C00221;C00247;C00267;C00737;C00738;C00764;C00795;C00936;C00962;C00984;C01452;C01487;C01582;C01680;C01719;C01720;C01825;C01906;C01934;C02209;C02336;C02782;C05003;C06151;C06152;C06153;C06464;C06465;C06466;C06467;C06468;C07130;C07480;C08351;C08356;C10906;C13747;C15923;C19891 D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;D-Galactose;D-Galactopyranose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;D-Mannose;Mannose;Seminose;Carubinose;beta-D-Glucose;L-Sorbose;L-xylo-Hexulose;alpha-D-Glucose;D-Aldose;D-Aldose1;D-Aldose2;D-Hexose;Hexose;D-Sorbose;D-xylo-Hexulose;D-Tagatose;lyxo-Hexulose;alpha-D-Mannose;beta-D-Galactose;alpha-D-Galactose;Sorbose;xylo-Hexulose;D-Allose;Galactose;D-Fuconate;L-Fructose;L-arabino-Hexulose;L-Fuconate;L-Galactose;D-Hamamelose;Hamamelose;L-Rhamnonate;6-Deoxy-L-mannonic acid;beta-D-Mannose;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;2-Deoxy-D-gluconate;D-Fructose;D-arabino-Hex-2-ulopyranose;1L-chiro-Inositol;(-)-Inositol;muco-Inositol;scyllo-Inositol;Scyllitol;D-Altrose;D-altro-Hexose;D-Gulose;D-gulo-Hexose;D-Idose;D-ido-Hexose;D-Talose;D-talo-Hexose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;Theophylline;13-Dimethylxanthine;Theobromine;37-Dimethylxanthine;beta-D-Hamamelopyranose;beta-D-Hamamelose;alpha-L-Sorbopyranose;D-Fructose;17-Dimethylxanthine;Paraxanthine;L-Gulose;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N;NA;NA;InChIKey=CDAISMWEOUEBRE-GPIVLXJGSA-N;InChIKey=WQZGKKKJIJFFOK-QTVWNMPRSA-N;InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N;NA;InChIKey=WQZGKKKJIJFFOK-DVKNGEFBSA-N;NA;NA;NA;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-FPRJBGLDSA-N;InChIKey=WQZGKKKJIJFFOK-PHYPRBDBSA-N;NA;InChIKey=WQZGKKKJIJFFOK-HOWGCPQDSA-N;NA;NA;NA;NA;InChIKey=WQZGKKKJIJFFOK-DHVFOXMCSA-N;NA;NA;NA;InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N;NA;NA;NA;NA;InChIKey=CDAISMWEOUEBRE-NIPYSYMMSA-N;NA;NA;NA;NA;NA;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;NA;InChIKey=LKDRXBCSQODPBY-BGPJRJDNSA-N;NA;InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N;InChIKey=WQZGKKKJIJFFOK-QRXFDPRISA-N;NA 201.0387 26 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 201.0404_291.8 5378692.6 4364289.1 5851053.5 2846481.9 4044687.5 4010852 4268347.1 4064802.6 3343746.5 7022202.1 3673566 3668173 3865648.6 3899206.3 4379835.6 3977254 4174396.2 2922888 3618324.9 5770946.5 5786793.2 4362048.8 4304885.7 4447966.6 3406859 4601624.2 3328092.9 4244009.2 3901250.1 4127377.8 4451601 4184560.6 4311641.5 6533087.8 7697836.5 4230751.2 5558680 4422684 4295119.7 2565173.7 3471897.9 3327811.5 4345743.1 4398238.9 3392319.2 4003869.8 4588225.5 4181760 4253732.7 4036494.4 2543688.4 3493301.1 4919665.2 3337203.3 4227511 4934383.3 2803186.9 3050243.7 4882997.1 4958790.5 4684369.2 2499362.3 4681301.8 4281590.5 5459880.6 4926519.3 4821189.7 3012038 5718723.3 5113121.1 4684380.2 4758340.3 4557769 4923979.1 4832237.1 4526842.9 4985446.8 3270344.3 2306612 3353988.9 2169153.3 3464243 4760616.9 4750404.7 2701943.3 4957917.2 5024968.2 5332201.7 4458898.8 4000071.2 4675876.6 4813773.6 5005557.5 4940068.9 4934127.5 4390191.9 2630236 5011675.8 3472317.5 2387534.4 3639229.1 3551567.1 3421872.4 4120842.7 6054502.2 4220123.2 3082051.5 3952201 6010113.7 2913298.8 3644639.7 3702461.8 3104561.8 3028849.2 2948380.7 4653555.6 2177273.2 4453201.1 4802591.2 5094942.2 4607534.7 4955348.2 4816515 3993396.3 4942371.2 5539174.7 5398115.9 5001056.4 4645694 3843112.9 4628063 2942276 3883668.6 5064509.5 4692784.4 4408051.3 4807500.8 6296234.9 5651678.1 4127746.3 5144859 3650827.8 5055029.1 5276196.6 3826912.8 4152685.9 4474846.5 3711506.5 0 5400557.6 5731567.1 5333077.6 5285312.1 5283240.8 2759210.5 5527622.4 4168952.6 5840279 5138798.5 5541654.4 5712477 5339775.4 4955105.1 5042522.4 4395466.2 2216452.7 4402887.4 3064280.9 4034811.5 3944785.9 4131285.8 4201191.9 3859867.4 4092586 2938256.8 1668431.2 5556880.8 3916472.7 4124819 4332320.4 4308784.9 4035651.6 4433270.6 2219360.4 4382086.7 4229210 2615168.4 4593234.3 4209362.5 4245274.5 4707985.1 4267901.1 3461391.3 4394463.6 2828720.6 4464720.8 3713885.8 3435177.1 4274424.5 4012245 2165540.5 4548736.1 3888465.7 4116299.2 2751198.4 4377971.5 4416730.9 3942986.9 3781703.7 3813439.6 3690951.7 3708510.8 3033289.4 4500906.2 4420106.4 4372381.6 7677897.6 4336307.3 4472923.2 4475604.8 6458016.3 4434192.6 4483138.2 3416162.1 2817221.9 4491047 4408657.1 4343096.8 4176393 4306826 4449207.9 6493141.4 5090098.6 5228569.8 5879588 4689564.5 4446884.6 2954889.7 4326857.1 3938384.5 4324017 3969680 3856727 4325266.5 4653622.9 2282171.7 4181166.3 201.0404_291.8 C20581 cis-(Homo)2-aconitate M-H Unique NA 201.0404 291.8 3 201.0558_56.1 285079.8 0 372290.3 429106.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2839646.7 0 0 0 0 0 0 0 463149.3 493316.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424718.3 0 0 784639.8 0 0 0 446979.2 432189.5 0 0 294949.9 340898.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416348.9 290840.1 0 0 0 0 929347.9 0 0 0 0 0 0 0 0 0 0 1167545.6 0 0 0 0 0 340973.6 357874 2035963.8 0 577491.3 477541.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462219.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534993.3 0 0 0 0 534373.7 520716.6 0 226218.9 41145.3 7739.7 0 0 0 0 0 0 0 149048.5 0 0 0 0 0 6840776.8 0 0 0 0 0 0 0 38238.1 0 0 0 116453.4 0 334348.5 0 3439132.1 0 0 0 0 46852.1 0 0 0 0 0 0 0 0 0 123934.1 119512.9 0 0 55652.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189951 0 0 0 2139782.4 79173.3 0 0 0 0 0 0 0 0 166667.8 0 0 0 0 0 0 0 77154 0 0 0 46403.4 1139294.8 4179671.2 201.0558_56.1 C03569;C18750 223-Trihydroxybiphenyl;2-Napthyloxyacetic acid M-H;M-H Multiple NA;InChIKey=RZCJYMOBWVJQGV-UHFFFAOYSA-N 201.0558 56.1 3;3 201.0769_128.7 485809 744395.4 598336.2 889635 812673.8 847578.5 870744.7 1105157.9 684920.5 491038.3 452846.1 507337.7 1282740.4 615540.7 461863.9 938622.4 244913.4 550190 572802.8 539940.4 1132241.3 889949.1 1190725.1 1198747.8 791153.9 539246.6 913689.4 623396.9 1108794.5 629027.7 653708.5 972427.8 448900.6 517302.2 862276.2 962311.2 929376.1 816505 698550.7 319151.3 549614.2 535179.2 400227.3 375800.3 658747 462455.9 259302.1 709160 335972.2 560178.9 904859.1 664849.1 561393.6 265152.5 713613.7 700426.5 406122.6 1128648.3 657389.5 469259.3 965545.8 570948.8 670504.1 858644.8 318007.5 594942.4 994942.9 824410.1 1077908.8 639422.7 558205.3 649387.2 1038842 961777.5 843784.2 783592.5 730477.4 957401.3 267395.2 1262222.8 391421.9 335288.1 518106.6 891188.2 574839.5 655074.1 289309.5 1216445.2 889229.5 592409.8 929408 496698.1 907077.4 488166.7 1033139.8 880889.2 311658 509803.5 413800.2 497422.4 635938.1 915403.5 647877.1 1000927.7 403587.5 347521.7 186681.5 554399.1 1143740.1 784139 495688.5 665012.1 637407 930007.3 601922.3 1063082 1118212.9 485287.2 635970.5 739621.4 673774.9 705248.4 798069.4 430812.4 466871.9 964113.6 302861.9 446481.6 1054039.2 667394.7 946578.8 646843.7 492724.6 649708.8 737912.1 387986 565748 496182.6 715770.4 1335671.2 1063887.6 1114171.9 567794.4 207165.1 759223.2 734618.9 362532.4 556007.9 805737 283749.9 455030.3 704609.6 317586.1 823374.9 836744.8 923468.7 422432.9 886553.2 1072192.8 964171.3 698492.6 742702.3 601633.7 847180 615121.2 441612.4 728590.4 820226.9 971274 945468 647146.2 957390.9 660381.2 484140.9 745335.9 1258758.1 1024683.8 543356.2 587864.5 693530.7 154540.5 738798.4 1129487.3 369858.7 1130237 752062 611250.9 646834.7 1239711.5 421599.6 683716.6 496869.1 611812.1 457145.8 569028.6 388752.3 481431.4 209228.8 778395.1 546425.4 517417.9 992587.1 365506.1 880888.5 649985.1 1105231.1 578785.5 223479.9 1266860 505306.4 310251.1 635922.3 778106.9 873010.2 568029.1 785131.6 333728.8 474943.8 587982.3 1097302.6 799143.3 686053 460247.4 457889.4 1103721.3 998684.5 659577.9 763900.6 695802.4 680681.2 653314.8 931213.8 1123117.6 951057.4 727116.5 1065686.7 558377.9 436614.7 494769.9 789767.6 734648 258435.6 476033.1 390693.3 1069637.8 404488.6 707178.1 201.0769_128.7 C04067;C10930 Diethyl 2-methyl-3-oxosuccinate;Diethyl oxalpropionate;Butanedioic acid 2-methyl-3-oxo- 14-diethyl ester;Metamitron;Goltix M-H;M-H Multiple InChIKey=OQOCQBJWOCRPQY-UHFFFAOYNA-N;NA 201.0769 128.7 3;3 201.0955_67.4 0 0 0 0 0 229352.9 218679.1 748998.9 114946.3 272909.6 143593.5 157275.4 301323.9 0 174676.6 0 961373.8 259281.9 330626 0 242262.8 106352.7 88938.9 0 0 592391.6 0 0 181571.9 1212179.6 0 483939.4 145721.6 45820.9 139177.7 28387 134886.6 0 0 579633.7 909111 132962.9 184690.8 130792 312894.4 156292.1 0 0 0 0 0 0 0 0 0 398852.8 174296.9 254896.7 195057.5 0 1170446.4 79946.7 0 0 292068.4 15523.3 155470.6 0 12690.5 24371.4 0 0 24502.6 467583.5 0 0 0 0 0 11881.3 32644.9 126589.7 0 0 586113.7 118815.4 0 3166.1 0 297971.3 0 638892.5 529507.9 245695.1 75199.1 0 0 0 3411993.7 0 0 0 0 76578.6 0 1508571.5 360882.4 691355.5 151021.2 84446.8 0 0 99846.1 554838.5 0 0 34253.2 0 952860.8 54808.8 0 0 70571.6 0 0 92110.7 0 0 0 0 0 0 17509.8 96865.5 0 48159.5 0 0 585862.4 164251.7 0 276248.4 0 0 12756 13951.7 56817.6 442877.2 0 0 0 0 3306455.8 0 105935.2 0 0 86776.2 0 0 0 68874.9 0 90268.6 0 98407.3 65185.4 0 237701.6 259509.5 0 0 63017.9 0 188673 104802.9 0 0 90042.3 176372.9 0 96522.8 0 75510.9 99356.1 0 60448.4 85536.8 0 72751.3 0 295022.4 72513.5 98544.1 0 71675.2 2181933.1 190090.7 0 460185 0 472527.1 0 0 0 37808.4 0 38559.1 0 0 0 88093.6 260535.2 0 654747.6 0 0 0 0 0 0 92959.4 0 0 127956.7 225253.3 0 0 0 0 0 0 356502.5 1047500.2 0 146516.9 101656.9 202806.7 0 0 0 0 0 0 0 0 0 201.0955_67.4 C14922 15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-320-dione 7-acetate M-2H Unique NA 201.0955 67.4 4 201.1133_148.9 855941.2 816346.2 359992.7 478641.5 440830.8 967470.5 289574.5 734212 371141.3 633092.6 976698.5 799243.1 507434.6 144208.4 606185.5 493329.1 129962.1 560380.5 459646 571180.1 469417.2 447234.7 401039.1 589978.5 243781.2 413378.4 521882.8 508920.2 224430.1 290561.8 265964.8 345502.6 551941.2 562164.7 432233 521156.5 295223.8 599725.7 506229.9 479627.7 525119.1 412585.6 407170.9 436639.4 403856.2 699990.9 739164.1 583395.2 844902.2 564424.7 387416.4 825707.6 725042 462646.2 421030.4 527680.8 563538.5 554991 440836 257031.5 388002 724087.4 551460.3 366723.3 473862 776101.1 604711.8 394616.1 272633 522524.6 481842.8 375569.3 285955.1 337311 279952.5 481940 151732.6 235733.6 625437.1 684674.9 588217 430050.2 540087.5 412834.6 221777.2 626212.7 318455 528972.5 142819.2 215360.3 421859.4 808854.7 622467.3 685491 1104530.3 581162.6 644727 674924.8 588382.1 578689.7 929149.5 265551.1 598121.6 329121 636550.8 484933.8 400729.9 584801.6 660318.2 560188.3 552511.6 467505.3 320177.1 423425 785923.1 672259.6 888782.1 547656.9 218444.5 281606.2 649344.2 213792.2 764123.8 410473.2 312182.3 724180.3 349601.3 485374.9 474343.8 463657.9 460675.6 920699.2 567331.9 500869.5 372715.2 242267.5 510212.5 966879.5 372023.6 445526.6 428971.5 305578.8 372960.6 335773.2 422159.4 452547.9 812429.7 221147.5 471418.6 808297.8 273563.1 314960.9 657261.6 473095.7 723558 280896.4 421957.3 678110.4 387413 572369.6 601724.6 701628.8 309017.3 320722.7 745172.2 547631.3 810855.4 370304.1 289498.3 270703.9 262142.8 523440.9 542222.3 288102.2 242625.3 570550 785586.5 734546.9 325146.2 341903.6 498155 640161.8 712971.8 254558.5 805075.6 692244.5 729206.1 315170.8 551581 874754.9 225268.9 332226.7 458566.7 300098.3 631354.2 284991.7 567076.5 682997.2 524895.9 579097.6 463662.3 362202.9 446066.6 856343.8 497363.7 880115.6 363028.4 739970.2 201396.1 620126.5 317458.9 450636.6 417672.7 267313 334089.5 612726.4 315667.7 847369.9 568487.7 162464.4 823256.1 644226.4 657736.8 637371 518719.7 423755.6 1009003.2 351363.4 471483.8 666228 269358.3 486223.9 406486.5 374426.7 781677.5 589365.8 246596.7 398453.5 402193.8 624247.3 561873.1 344783.3 663460.5 480964.6 419886.6 283280.3 358708.9 201.1133_148.9 C08277;C14566;C17803 Sebacic acid;Decanedioic acid;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M-H;M-H;M-H Multiple InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA 201.1133 148.9 3;3;3 201.1497_64.9 1706581.5 1698815.7 1807601.6 1855982.1 1654288.5 2498313.3 2109735.6 1668327.6 3843282 4514572.3 3740920.5 1694997.3 1575510.3 1376971.3 2826334.9 1590047.1 1296890.1 1953742.4 7251761.6 2393101.2 2940073 2537507 1997772.1 1764375.1 3079899.9 1963245.5 1926290.1 5813053.9 2391099.8 3831281.6 1334069 1784477 2160151 2628495.9 1784658.4 1971415.2 1955969.7 2836447.6 1747723 2286702 1921493 2034730.1 3299677.2 2319500 4142243.9 2291671.8 1668119.3 1671717.3 1783855.6 1778447.2 1884661.2 1725605.2 1922023 1859594.2 6789374.9 1333643.3 1654060.6 1717961.4 2490737.8 1374817.8 2851488.1 3413110.9 1134820.2 5503047.4 2955537.8 2598046 1733662.4 1407265.2 2501028.7 3700436.9 3209191.7 2757662.1 2301025.3 2687624.2 1925145.2 1986912.6 2118178.1 2154717.2 1194158.6 2891788.9 2402642.8 2526012.2 4873953.5 1247544.2 3331357.8 1678605.5 3585440.7 3505943.8 1805548.6 2874815 1228858.6 2407229.1 1158699.5 2343714 1390350.3 1358470.9 2981981.8 1652967.4 1735417.1 2040673.5 1505977.6 1959414.1 1879717.5 2213981.2 1912137.6 1501249.2 3744908.7 1486279.4 2261046.4 2107479.2 3104438.2 3798996.3 3735780.4 1551476.1 3341367.4 3556999.7 3688613.9 1695332.9 1781670.8 4094629 1817462.9 2237615.9 1719051.4 2260430.6 1772666.9 2842069.7 1814583 1354183.1 1986164.2 1550346.6 1636341.2 5742751.7 3251938.5 4602529.7 1727658.1 3946324.1 2687094.7 770270.9 3433616.8 2343947.9 1365724.4 4613504.8 2313146.6 1474331.2 1856714.1 2582385.1 2116666.8 2194987.3 1652121.2 1665479.1 2096317.8 1240191.1 1468423.9 969007.3 5115939.6 1645288.6 1690311.9 1581576.2 1477091.9 2138602.7 2511953.2 1942165.7 1457498 3014705.9 2375184.4 4424096.2 3461543.4 2209912.5 2909743 1707154.5 2631513.1 1273915 1939777.8 2458971.2 2146507.8 2930022.7 1891557.2 1811928.4 3600718.7 1951903.6 3919235.8 2952011.2 2028068.2 2976566.1 2475509.1 2696811.5 5739160.9 1337737.4 2163311.9 2382023.3 1565744.1 2193120.5 1938452.7 2461318.3 6146291.7 1569460.9 2594591.1 1468491.2 1636783.1 1748261.5 1822250.4 1791892.9 4055775.3 2393872.9 2256044.5 3892763.9 2321089.8 2244177.7 3518649.1 1442156.7 1830932.2 2198949.3 5217680.9 2004942.9 1407082.3 1469108.1 6464055.6 1907737.2 2100567.2 2714739 3092492.7 2758219 1827891.4 1743409.2 2164339.3 2164568.3 5455060.6 1066499.8 2878214.9 1568630.3 2201430.4 2095704.3 2084870.5 2597528.4 1035136 1658340.6 2373063.6 2125179.9 2336408.7 2474613.6 1301728.8 3160190.5 2137817.1 2015830.7 2362123.1 1741517.1 1883873.2 201.1497_64.9 - - - - - 201.1497 64.9 4 201.1759_189.7 348702.1 189452.1 437292.8 471572.2 684264.9 798567.1 231946 539760.5 952312.9 3109127.8 1686879.1 696250.5 712763.8 510881.3 535904.4 586198.7 408632 1010223.4 1354583 1637249 2423565.1 1703543.3 230993.7 558857.1 1241470.7 524917.6 537682.8 1158649.3 2184583.2 1222087.6 515296.2 587083.4 1531334.9 636824.5 1070869.4 785863.4 1229471.4 1114375.1 181442.2 1252690.1 219233.7 1029369.9 1833713.6 792859.2 1064801.8 519351.9 793522.6 473185.8 437195.3 437350.6 209252.2 184854.4 589244.5 580370.3 915719.6 2387394.2 887450.6 968216.5 428079.4 1124404.2 1100097.7 1484546.4 2953858 904946.2 1054024.4 1108944.4 250672.9 376570.7 953280 868012.8 1545949 1166979.5 535848.3 908995.1 466811.6 500296.9 86307 237938.7 932161.6 1240789.1 929063.1 667520.9 1389265.3 344953.1 591443.4 205586.6 803295 434039.1 966368.7 426492 2132269.1 766674.4 2286178.6 527490.5 583640.3 829316.2 1722273.5 425524.7 443715 116374.6 78027.1 496133 492058.5 355140.2 1652031 524707.7 1339350.4 1056746.1 2141818.1 1804145.4 308510.2 547784.9 1095047.1 422112.3 1562455.2 329699 2062107.4 311601.8 1127236.7 706925.3 235430.5 947534.4 875311 467727.8 1205773.1 1581843.7 837618.8 437694.6 481701.9 658273.6 212190.6 2703003.2 1234783.1 776630 933196.7 635593.9 543355.1 0 525330 927331.1 783308.8 1026864.7 467810.8 0 1466431.6 1413847.5 796664.7 829550.4 197389.5 157182.4 577677.8 456743.8 657221.8 114630.2 907903 359495.8 783428.1 397425.9 403444.1 2135928.2 927019.7 694877.2 712203.8 1548979.1 992060.3 1948268.3 1050934.2 1503544.5 1811945.9 706606 728268.9 186073.2 348498.1 635571.3 507957.4 110978.3 1636459.4 705590 1305658.5 1007747.1 2534556.8 257907.4 542904.3 1205303.9 1572458.5 1017330.2 553752.2 615368.8 159713.8 1210440.6 242881.4 667896.2 1435937 1636091.3 1634662.4 375341.2 838471.6 819843.4 168496.4 241873.2 475057.1 531802.8 1067551 1244331.5 353797.7 674187.8 1002649.4 572571 204204.2 739532.5 1599743.8 2509280.9 930037.9 691694 706091.1 485938.8 1806760.2 510568.5 1278285 624298.6 811758 901199.5 513178.1 469511.8 1566218.7 596934.4 401791 506793.6 2242159.6 1094587.9 808152.5 1757231.7 784714.4 2965424.1 0 811469.6 341378.9 364816 874418.6 1249010.9 558663.2 1110302.7 660769.3 389397 436378.8 188535 347650.5 201.1759_189.7 - - - - - 201.1759 189.7 4 201.7438_231.6 1750186.2 0 0 0 1635094.7 730545.3 0 0 709355.2 0 0 573304.5 297303.7 0 791620.3 526800.2 757220.5 2665687.4 0 283740.7 0 372462.3 0 669447.1 1297143.9 0 375360.5 261402.4 414389.2 459462.7 467877 451964 319473.5 232530.4 336652.4 341453.8 657022.1 510555.5 0 1425491.2 0 290857.4 421867.7 419628.6 307061.4 301898.4 296941.8 236351.3 355296.6 394087.2 366271.1 369191.2 356329.8 288611 566753.8 434902.4 2671449.8 995826.4 659777.4 218560.9 209895.2 114783.5 777315.7 378053.4 466317.9 649588.1 469746.6 332852.5 462512.9 334358.7 187561.1 1193749.2 399766 1199067.4 593677.8 517949.6 71788.8 447647.3 507025.1 1230708.9 153061.6 1018551.5 903917.9 643409.6 407616.6 0 443684 23298.8 731079.8 553649.4 38383 0 356223.2 863915.6 1032948.7 681836.7 1097637.2 633143.8 497172.7 487007.2 415019.1 572226.4 590350.7 358910 0 633490.6 812874.7 516470.9 298647.2 0 245816.6 430842.1 976938 332076.6 2045930.6 349310.5 810408.8 502502 696674.9 404148.5 0 739869.4 420681.4 458696.1 489446.5 911582.7 482199.3 256733.7 636250.9 295540.9 0 3032936 583796.7 451737.2 250977.9 218243.5 536799.9 0 288843.4 0 247047.6 458586 0 0 640511.6 632761.2 417607.9 462121.3 389859.3 294935.5 530971.7 333221.9 1271487.5 408893.4 521129.5 0 0 284648.6 258763.9 274358.7 0 0 186200.4 0 561350.5 843144.9 364586.4 625813.7 210384.8 922096.4 200925.9 0 0 273599.3 316142.4 0 1341181.9 540780.1 919087.4 432318.1 651215.9 0 404388.8 540236.3 654168.2 292099.1 35998.8 2563472.3 0 468739.1 0 312307.5 712611.5 751415.8 1810229.5 0 383845.7 441381.7 0 0 410548.7 153264.4 715726.4 415964.8 216372.2 303481.5 0 709599.5 0 0 0 0 1023281.4 0 79212.9 254879.8 784969 0 589636.5 586103.2 2075066.9 0 0 0 441206.4 224436.6 164958.5 0 577989.3 0 0 1254350.5 242011.9 539052.8 0 315009 0 0 0 339990.7 0 1447346.5 0 871121.3 0 0 0 201.7438_231.6 - - - - - 201.7438 231.6 4 201.8021_28.9 22025501.3 50591047.2 49144485.2 46698934.6 14500341.3 12638871.5 15982199 14541959.4 14221417.8 16045112.1 16200151.2 14464635.7 13530436.5 13777969.3 14502061.4 14330659.5 12228785.8 12831021.1 14622976.7 14367542.2 14199640.4 12607310.7 14170954.8 12404193.9 12608385.5 38694763.7 32091668.9 12582189.2 11676196.9 14168141 12330840.6 12701866.8 13145818.9 13528375.6 12192394.7 12666317.1 12834036.6 11921339.8 13542368.4 13399420.3 11727375.4 12662900.9 12736458.1 12089905.5 13293538.4 12362976.2 11413280 11654803.6 33823368.8 30960219.7 35274407.1 34107301.9 5293977.7 4986480.8 17152608.2 19210990.5 13386723.7 16735328.1 14798860.6 16987315.3 12674114.9 18991627.9 17009309.2 18137928.1 15986710.2 13358236 15256987.6 16713358.6 14347266.2 16116989.7 17227620.5 15807739 17443768.7 15293945.8 28099571.5 13107854.1 12669939.1 13682098.9 14325145.4 16606810.4 18723760.4 16970933.5 18551980.7 16282431.9 15105716.4 15251062.3 14046542.2 16057356.2 16470759.2 12892927.7 17320306.2 16928300 16834865.9 14058792.8 11262378.4 13504266.5 15501753.7 74113714 25454251.3 16535971.5 14757074.4 18438735.3 28033455 13023577.4 11163649.3 13623971.7 14115434.6 15371070.3 9921813.2 17958927.6 16822913 17691916.7 17654541.8 15939444.3 14558334.9 14249366.9 15674913.5 16780620 17582807.5 13892416 14512666.4 13079627 14472755.9 41834838.8 13242818.1 16307045.5 14226981.4 14865608.6 15723743.7 13719835.9 14906026.3 14772841.6 14185015.3 15854872.4 12753747.4 20895739.8 18813842.9 27012045.7 12096958 13739548.3 15409535.8 15229035.7 16954475.2 16366720.3 19486194.2 22285891.2 67382585.1 29724513.9 8012415.2 7475303.9 27769410 19252145.7 22096456.2 13766765 11396967.9 15891118 15686035.2 13992415.3 16447046.3 4921676.8 19007349.8 20054123.1 15392459.5 13419036.4 22630369.5 7053683.2 18406583.7 13714344.4 19007906.2 14670789.3 16128063.9 14916540.9 11872093.9 15605746.8 18261650 18138277.3 18094115.2 17541298.4 14137674.6 19843890.5 13444651.2 13747198.9 12501132.5 20540733.8 16766523.8 17530913 24712624.4 23294484.4 23071331.7 15732177.1 15683426.9 8955735.1 15561317.4 12797767.4 14522701.5 17692866 54205517.8 43349069.8 5550048.8 3361913.4 10758223.3 14548583.5 13455005.7 18127787.9 17433753.2 20228994.3 21270736.7 17475148.7 18279730.2 17169155.1 16535989.8 21905291.2 22482985.4 21211861.8 13158454.7 22067916.5 18544749.9 22304873.5 11696263.3 15704908 18107635.2 19299026.9 5710472.9 1023996.6 22909836.2 32139452 34553083.6 30623521.7 17735189.1 17784396.6 17870406 22363940 17463206.8 17259053 8171019.1 9846925 13249590.4 20325204 14772333.6 11990675.5 12837051.4 17649544.4 22687353.5 32075910 14198275.9 4503681.2 15906336.8 201.8021_28.9 - - - - - 201.8021 28.9 4 201.965_19.5 0 0 0 0 528211 111799.4 0 541767.1 280306.7 196572.6 0 113109.2 364576.9 0 0 170914.2 245347 424846.8 0 4248546.3 69401.2 0 0 0 286167.2 0 0 0 240388.1 0 259425.4 405111.7 0 0 163510.3 0 0 176108.5 135846.6 372758.4 106047.7 95207.6 147373.2 400267.7 38367.2 85129.5 223683.1 303560 0 0 0 0 0 0 181672.4 301151.3 89302.1 129419.2 347712.7 134066.6 379940.1 4967503.1 345649 190145.1 206276.3 303778 210149.6 121128.2 576072.3 425302.7 0 723735.5 149886.7 137856.1 0 0 262734 93699.7 91645.8 547613.8 0 625328.1 324181.3 165320.8 270773.4 88861.1 436908.5 425046 151169 93762.7 54391.2 0 160434.1 58149.6 98515.3 512489.8 208615.3 0 0 0 0 0 0 101429.5 246680 402917.3 245852.3 1244339.1 121394.8 325924.4 111603.5 178110.3 128775.4 131830.7 0 183584 0 0 380258.2 167780.6 235009.1 0 283687.7 0 197705.5 3033484.8 166789.2 133584.8 0 181098.1 82671.2 0 138746.9 91278.3 92017.1 0 92077.2 0 134446.4 142292 133835.8 98513.9 1876695.8 90431.9 179420.6 3938446 0 0 0 0 0 0 0 0 599774.1 0 0 142692.3 0 0 394165.6 394808.1 0 0 0 0 0 259351.9 0 108300.5 117647.4 0 0 0 0 0 0 271512 1367724.4 386450.5 0 0 0 161491.7 811614.2 221018.1 171275 149856.9 190126.7 594009.7 671251.3 268783.3 0 549586.3 359156 127905.1 0 0 0 0 0 0 73883.4 43626.1 0 657822.5 41684.4 220906.8 71647.4 0 1158527.4 1015734.3 144363.1 370985.2 0 190093.7 69876.8 159592 448312.5 0 127379.4 289134.9 0 0 22993.1 395559.2 0 225380.5 0 912766.8 0 340266.5 30618.2 0 0 186434.4 297510.6 177846.1 0 353309.8 0 282878 4092953.5 0 0 0 0 201.965_19.5 - - - - - 201.965 19.5 4 202.0439_189.4 642581.1 0 1138286.4 716169.1 847413.3 595696.8 859022.4 907990.5 764582.4 609812.4 541580.9 858956 806511.5 661558.8 991967.9 900866.4 712207.9 1015111.7 824549.8 816645 1051025.7 656587.5 958204.1 632581.2 820990.9 501997.8 870695.2 880510.4 0 928744.5 896089.3 780080.5 709894 1247273.2 977247.7 754789.7 905212.2 926898.2 871738.4 921245.8 895627 939331.7 956976.3 946321.1 902672 1174830.6 857935.8 851422.1 893129.1 717963.5 651086.6 867954.6 880802.1 378128.1 814519 637954.7 1029010.8 740715.8 921156.2 918645.4 641937.3 765972 880653 573638.9 764010.2 902847.9 906134.9 946057.3 1166690.9 932955.7 738776.4 932003.3 904530.1 822335.9 704131.2 467175.1 790639.1 696870.6 575603.8 934089 921331.5 1040678.2 929143.4 943656.6 896568.1 975296.8 908741.6 824563.6 1061562.9 1206113.8 873751.5 882728.1 903074.8 1019314.6 614007.2 890552.9 1012395.8 882021.1 564061.9 690165.5 592616.7 594989.8 808914 731466.5 759372.4 694996 901308.9 922509.4 951945.6 762743 833290.6 886777.5 679730.5 691638.8 802535.9 883044.5 826214.3 968480.8 979773.7 913681.9 896134.8 723031 792137.5 813859.2 855057.7 878072.8 1306350.3 905007.5 853057 701094.9 701104.2 822678.1 907922 761585.9 1023017.1 797156.7 945842.2 860260.4 1039705.1 900992.6 947430.3 900910.3 923821.1 762102.8 865744.6 829141.9 655014.4 598301.5 0 609718 505742.4 509339.1 844586.7 1018891.9 982112.8 863401.9 872182.1 713831 1115396.1 737567.6 880788.1 953528.4 892586.7 899391 843996.2 734493.6 1025560.1 933080.1 682747.7 912265 1030569.5 896579.9 854017.5 727582.3 636073 662262.3 638233.7 969551 894667.4 970424.1 839862.4 918222.4 861194.3 894952.8 1118820 856021.1 970577.2 912660.1 1001503.5 981984.8 1071165.8 1050300.3 945758.5 1051317 633205 941800.2 367936.6 1079256.2 534905.1 658828.9 585404.6 794206.7 922940.8 794065.3 951566.8 1060293.2 929427.2 972656.9 850974.1 1058573.9 949998.7 751382.3 711139.1 991001.6 856529.1 975770.2 623420.1 994726.8 965835.7 743666.8 1057428.3 1007954.4 880233.1 592699.8 730211 662248.5 922493.1 918496.7 1167972.9 964349.1 1063906.1 1111379.8 959640.9 552995.6 870806 1112795.6 427247.5 881098.2 817164.6 847725.1 959918.2 908045.1 711898 827081.4 610744.2 590434.6 1114954.1 202.0439_189.4 C08060;C10525;C10909 Carbazole;9H-Carbazole;Rotenonone;Methabenzthiazuron M+Cl;M-2H;M-H2O-H Multiple NA;NA;NA 202.0439 189.4 4;4;4 202.051_34.5 1762373.1 0 1354464 0 3204151.1 3330852.6 2880117 3327239 2477397.9 2262224.6 0 1908739 3456261.2 4581244.8 2456085.6 3278550.7 2469371.8 3058114.4 0 2554940.6 1888812.4 2013781.9 2529295.8 0 1531016.7 0 0 0 1493782.7 0 1972892.3 3074142.4 0 1337666.6 7238614.1 0 0 1129624.4 2020481.2 3097541.9 1604334.2 1387456.8 1704726.7 1307709.4 1806369.9 2366536.9 1862064.8 1863051.5 0 0 0 0 0 4554943.4 3352887.7 6455683.8 1782109.4 2032802.3 2348982.5 2341864.8 2820216.2 0 4156760.4 2639592 2511162.2 1668532 2340438.8 1658387.6 2015647.5 1960913.2 0 1999995.3 2257470.3 2100870.4 0 0 1876881.2 1438558 1873909 1645661.3 0 1686669.1 1652753.1 1974381.5 1532477.8 1776840.8 1844179.6 1573865 2003081.9 1547697.4 5202183 0 4429545.8 2119148.9 1620689.5 1516381 1564486.1 0 0 0 0 0 0 3166604 5031120.3 1954904.8 2560863.8 3344230.1 1808866.2 1054231.9 2513431.1 1502509.8 2410029.9 1445090.9 0 2983844.4 0 0 2213028.3 2458820 2296904.9 0 2394652.8 0 2963164.2 1155060.3 2206999.3 1373368 0 1756772.4 1720232.2 0 2867552 1234314.8 1842950.7 0 2300428.1 4942433.7 1321433.1 1767464.2 2649426.9 3152489.6 1566345.9 2344237 2532541.6 1018999.1 0 0 0 0 0 2534306.8 3009282.8 0 2844845.5 2611512.1 2084604.3 1613530 1229295.6 2476638.5 2837215.5 6231587.2 0 1103434 0 3696939.3 1299188.6 2541525.1 0 1546525.3 1353652.7 3242658.1 1798729.8 0 1626133.3 0 0 2062280.2 1574756.5 2582486.8 0 2893078 1861287 763781.3 1651425.2 2852949.7 2150007.8 3971688.9 1114173.3 1470337.4 3571589.7 2071648.3 2604408.4 1958082.7 1292252.9 2780159.5 0 4126276.4 0 0 0 1771172.8 1815028.3 3136929.2 2264485.1 2077346.9 1964043.6 1865496.4 3115017.6 0 2452890.1 1873873.2 2734701.5 5433341.6 1990017.1 1235074.5 2905778.5 1131439.4 1592953.3 2047879.5 1816286.5 2024198.5 0 4252788.7 2225015.7 3399738.2 0 1869339.9 2277432.1 1108803 1285058.9 1330698.4 2059352.2 2143665.6 0 1151681.4 2328059.3 2968214.6 0 1733323.4 3393486.8 6359407.4 1702345.6 0 2385053.1 0 1996624.4 202.051_34.5 C00331;C10127 Indolepyruvate;Indolepyruvic acid;(Indol-3-yl)pyruvate;Indole-3-pyruvate;3-(Indol-3-yl)pyruvate;Anibine M-H;M-H Multiple InChIKey=RSTKLPZEZYGQPY-UHFFFAOYSA-N;NA 202.051 34.5 3;3 202.0636_59 2285597.6 1248360.3 3100636.4 3267502.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3523258.4 3412144.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3303012.7 3326756.8 1346076.3 0 2500644.3 2512992.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2588705.8 2632575.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2506519.9 2468801.3 0 595737.5 2657778.8 2660527.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2620880.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3123707.3 3194908.3 577463.6 0 0 0 0 0 0 0 0 0 0 188560.3 0 0 0 0 0 36984952.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16931765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878457.2 3238178.8 3172778.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3964305.5 0 0 0 3117828.9 3036415.3 0 0 0 0 0 0 0 0 4128689.2 0 0 0 0 0 0 0 0 0 0 3335251 3236506 876425.2 2391434.8 202.0636_59 C01869;C04548;C05587;C07146;C07441;C07453;C07832;C08201;C08273;C19582 (-)-Sympatol;(-)-Synephrine;(R)-Synephrine;Synephrine;(-)-Synephrine;1-(4-Hydroxyphenyl)-2-(methylamino)ethanol;3-Methoxytyramine;Metaraminol;Phenylephrine;Epinine;Deoxyepinephrine;Ethinamate;Acetylcholine chloride;25-Dihydrophenylalanine;L-25-Dihydrophenylalanine;1-(3-Pyridinyl)-14-butanediol M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Cl;M+Cl Multiple NA;InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N;InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N;InChIKey=NGKZFDYBISXGGS-UHFFFAOYSA-N;InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N;NA;NA;NA 202.0636 59 4;4;4;4;4;4;4;4;4;4 202.0722_133.9 713015 351103.7 367037.7 291112 394908.8 372113.3 283872.9 187167.3 224133.3 234160.4 327583 227138.1 289947.6 430957.3 253280.3 384377.4 256513.8 268093.1 432888 525475.7 607425.5 0 256244.7 353405.1 457143.9 216096.7 247704.4 404832.9 0 328302.9 457077.1 437662.7 537333.8 297513.6 498305 316178.1 280556 318481.3 395908.1 329280.4 233132.5 311565.1 503167 499964.3 355089.2 423422.4 349076.1 390573.8 322635.8 346927 283416.7 0 214233.9 261272.2 469362.8 341094.6 316025.3 384572.2 261627.7 290819.2 408074.1 552055.4 302606.1 406693.2 500360.1 357296.1 386245 208525.4 332283.8 546126.5 135862.2 553836 383001.8 419969.7 282723.7 350951.7 225943.1 373786.8 321388.9 399231 348716.6 71189.3 268013.2 335584.5 427680.1 379963.4 306473.4 491356.7 311921.3 349170.2 437432.9 361000.4 575240.7 462390 414975.4 471517.1 427160.7 272287.2 291226.8 282842.1 338562.2 233795.3 297397.7 394389.1 621011.2 306977 242296.1 381352.1 278437.9 374856.1 455297.2 376887.1 369403.9 435697.7 246140.4 323234.3 509594.2 408544.3 347460.4 277317.5 530707.1 409696.8 207209.3 326522.7 265260.2 481505.1 516560.3 559996 268605.3 377780.3 494996.6 195130.6 207255.4 273664.6 424298.1 412556.4 443967.2 496378.9 418844.8 465186 399314.4 518380.5 354987.9 279336.6 256617.8 115398 359696.9 237136.3 250302.5 453340.9 230196.7 326817.4 327948.5 390335.9 291625.3 600043.8 117307 374686.9 368784.9 488803.2 161935.4 298275.3 450733.3 290299.3 349682.8 382208 421645.8 320158.7 447360.9 207605.7 383532.3 375988.2 205625.4 284846.6 424748.7 336051.8 184292.8 389918.2 417558.4 325160 446448.4 399022.3 298521.3 451702.7 408449 528909.3 477585.2 403101.7 301637.8 307472.3 406357.3 419752.8 654709.1 203866.1 471829.5 530160.8 264667.7 216829.8 313970.3 275238.5 275988.7 365127.7 396951.2 560462.5 225194.1 513404.5 257183.7 262343.1 393390 279448.2 142785.4 422979 243313.9 263580.2 307420.1 492547.7 611904.3 407180.3 377365.9 301813.5 313262.4 251750.5 254807.8 399325 420334.8 568372.2 482102.8 372658.9 255378.7 288449.6 483424.6 283667.7 354036.9 620746.6 318398.8 316367.8 448104.3 250374.7 434185.9 450424.4 333305.9 418509.2 226711.6 329820.4 302096.9 464643.5 430770.4 202.0722_133.9 C12986;C15383 N2-Acetyl-L-aminoadipate;(5-Phenyl-124-triazol-3-yl)urea;3-Phenyl-5-ureido-124-triazole M-H;M-H Multiple NA;NA 202.0722 133.9 3;3 202.0874_51.1 317515.4 174574.5 188916.5 260335.6 303501 0 644872.6 687346.5 0 569608.1 151849.5 0 368383.5 228683.3 106780.2 534246 0 0 545864.9 186432.7 0 0 344425 205360.3 231278.3 671413.1 184606.7 470725.6 0 149393.1 0 342788.7 351508.8 0 0 310420.1 173794.8 280707.2 488605.5 220237.5 176563.1 0 135536.8 166733 216703.1 154471.2 391550.9 165426.9 1027441.5 414426.2 0 0 0 0 183783.2 0 0 113173 509244.1 0 63055.7 288176 308963.7 225915.5 0 254098.4 883464.9 324573.8 531712.5 439472 253281.3 707603.9 141302.4 140847.3 420298.9 421262 375092.2 144001.9 61634.1 190922.7 362174.3 184324.3 107310.9 0 372348.5 320088.3 438279 0 329184.6 279361.5 736371.8 327667.8 640293.1 0 253724 0 180040.8 472103.2 168207.7 0 0 225727.2 242875.9 300631.1 283255 306844.6 399283 445454.9 536870.4 158629.4 294361.2 203071.3 389130.4 608397.5 681955.9 129474.2 445406.7 128698.7 232167 137218.6 228840.6 219470.6 280730 772127.2 0 253934.6 616552.9 262686.8 472362.1 0 189010.5 261114.9 377950.5 271583 170802.5 237213.2 278555.9 0 178438.9 510403.2 188124.1 266426.8 216055 188757.6 241976.5 294587.6 567984.1 360140.9 726838.2 373265.6 222034 211862 273565.1 346143.1 397847.2 876837.1 261658.2 228845 170397.2 223130.3 0 183276.1 463465.8 619018.4 336591.2 0 194737 0 158694.9 142366.2 480621.7 308909.9 0 215304.2 318475.6 222971.3 551213.2 202537.3 156837.6 207931.6 167226 0 164344.6 387071.6 0 180571.7 584257.8 0 126565.6 1044070.7 469900.2 164782.6 535814.9 379335.7 561038.9 186282.5 297180.1 305496.6 166902.7 218579.7 293638.4 252935.9 196524 222329.2 223405.1 206240.2 212362.3 173283.4 477041 786639.8 0 198862.8 305089.7 333307.6 413746.9 650167.2 602273.3 301252 130671.3 146841 284506.5 208467.8 267877.3 150927.6 215338 160593.1 214295.6 415142.5 223393.8 0 277559.9 176309.7 206214.1 177778.3 0 670182.4 210046.7 1049319.1 591011.8 220724.8 495417.2 415299.8 527100.6 351831 235362.7 240082 261408.4 202.0874_51.1 C10615;C11284 Shihunine;Indolebutyric acid;Indole-3-butyric acid;IBA M-H;M-H Multiple NA;InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N 202.0874 51.1 3;3 202.153_64.4 120904.3 149879.5 151682.7 149645.8 181062.8 233809.5 208597.8 377803.7 440171.1 483850 409344.5 162031.7 128106 163884.4 281768.7 116878.2 0 176464.8 797666.2 255841.3 289921.6 243610.1 199185.9 156940.5 334966.3 147186.4 151622.3 644565.2 215594.9 407751.5 82043.6 141131.9 211200.5 267240.3 313830.3 167186.3 175369.3 361339.2 369717.1 229253.4 177816.4 180719.1 354729.7 224864.9 416985 247870.1 124660.7 0 379497.7 131994.8 0 0 149688.4 155411.9 722431.9 0 135794.5 137658.1 238035.4 0 295048 380527.3 76945 582659.9 293327.7 242840.3 448699.2 105670.8 251708.9 392633.1 321716.5 427867.1 232150.5 288260.2 125231.6 357586.3 184519.2 192987.6 86177.1 308925.4 217080.8 264656 514354.8 101283.8 347556.3 188814.4 370085.3 353538.9 168355.6 283688.5 71949.9 219282.2 0 242974 95516.9 0 286811.6 132049.9 113348.3 0 0 130537.7 120387.2 247342.8 161891.3 108561 447717.5 199947.2 236319.7 162352.4 294774.5 406422.5 443084 383187 323000.5 359161.7 394143.7 123238.1 198006.9 451012.2 154421.9 220853.1 129588.1 83581.9 130577.1 312830.2 231934.3 96665.3 180551.5 101645.3 133914.7 639295.4 329508.3 513914 162946.9 426718.8 256695.7 0 373923.5 185270.9 97619.5 513947.8 211341.3 111556.1 157865.4 275259.6 344106.5 156904.2 317781.9 0 151639.7 137356.5 93829.1 0 615669.7 175047.3 164857.4 140165.3 118909.3 224364.7 262293.2 180060.7 136000.6 322702 206058.1 552031 409089.5 202872.1 296685.4 393405 244652.1 271639.8 122904.1 151912.5 131718.3 233574.9 173634.3 147243.5 370721.5 211199.7 389567.2 261579.1 168263.9 380856.5 181859.9 276973.6 599064.4 110953.4 210897.6 206437.3 104307.4 213668.5 470704.3 333601.6 641163.1 170314.9 185036 176641 297712.6 219217.5 152647.6 181393.7 459800.5 249858.6 268288.1 436592.6 260755.3 253093.1 415535.3 122208.2 200577.5 215178.5 571040 208276.8 117433.2 137538.3 793017.3 183880.7 236518.4 283486.2 283978.9 271083.6 150998.5 181740.2 221140.8 180966.5 610406.8 132792 323639.3 163376.5 224917.8 164338.2 211663 291002.6 0 158895 207361.2 234475.5 236362.9 284291.5 134256.5 317691.4 346934.8 171322.2 137734.8 160858.5 150501 202.153_64.4 - - - - - 202.153 64.4 4 202.3118_40.8 0 0 0 0 847402.1 0 1495049.8 0 0 0 0 0 534157.9 325264.5 0 0 0 480046.8 0 0 0 657946.4 311423.8 403367.8 858968.8 0 0 0 797479.6 0 0 0 0 0 1323495.1 0 516642.2 0 650372.1 549470.5 0 0 0 0 0 0 0 1807691.2 0 0 0 0 0 0 770859.3 0 0 0 0 260657.6 0 0 0 678749.2 0 0 0 0 0 0 0 297189 0 0 0 0 211182.5 0 0 0 0 0 1701353.1 655682.8 0 0 0 0 1027772.1 0 1151173.9 0 1245091.5 0 0 0 0 0 0 0 0 0 0 454646 0 0 895921.9 644666 0 0 0 0 0 0 0 865392.5 507378.1 0 681820.8 0 0 0 0 0 1895855.1 0 0 0 0 0 0 0 0 0 0 0 710932.5 0 0 0 659270.7 197371.4 0 0 1224393 0 0 0 0 0 0 0 0 594785.5 0 0 0 0 0 211275.5 0 0 0 444396.9 652546.1 935490.4 0 390547.8 693834.2 0 1398986.7 1495645 0 0 0 461442.6 0 787923.2 0 0 513068.3 334390 430383.3 1009531.4 0 0 0 285660.6 1144134.4 0 1713130.1 0 0 0 0 0 0 0 0 0 0 0 0 0 567705.5 0 613596.1 536634.7 0 0 910446.2 1123693.6 681752.5 0 0 0 0 846848 144258.4 635169.1 0 611736.9 0 0 0 1611040.8 0 885938.6 1296029.8 0 588179.3 0 425881.4 349221.5 0 933439.5 278074.1 1628227.4 0 817649.7 278062.4 0 0 0 0 0 0 202.3118_40.8 - - - - - 202.3118 40.8 4 202.8283_28.8 2306790.1 6663436.5 7804177.6 8251145 2188691.7 1790471 1981677.4 2129330.6 2260791.5 2007406 2000660.5 1823957.1 2148518.2 2046027.1 1777876.5 1999558 2038812 1862478 1670136.6 1943509.2 1805031.1 2020846.6 2032272.1 1997434.3 1856468.3 8553578 8014524.5 2151497.6 2728392.5 1965853.7 2133886.6 1703395.7 1895581.4 1863716.1 2123135 2004069 1875501 2028036.5 1889298.1 1306693.2 2005703.9 1945327.8 2410513.8 2802111.5 1951551.6 1626762.7 1969582.9 2117259.4 5912553.6 6645346.6 4836557 6426919.3 3943184.8 4153419.4 2188745.8 2141010.9 2108232.3 1460947.4 1799373.5 2314097.6 1484072.3 3189223.6 1596290.3 1785835.2 1835155.7 1673807.2 1745671.7 1916660.8 2452833.4 3301973.1 2024082.5 2276218.1 2275787.5 2278501.1 7167618.8 5496286.4 2012459.1 1487637.9 1567262 2210510.4 1790074.4 986073.4 1749018.3 2030767.9 1818946.9 1603266.4 2318960.7 2619447.3 1942299.4 1781049.5 3246424.7 1857347.4 2203011.8 1959088.6 2343682.2 1908546.9 2189181.7 10342614.6 8258426.1 6384320.9 6413758.7 8457407.4 9859143.2 2543881.5 2105199.4 2333705.5 2118367.6 1627762.8 2287793.4 1565752.6 1887405.9 1715856.6 3226145.2 2300318.7 1904234.7 1985466.4 2242563.9 2130700.2 1699902.1 1875459.2 1859912.1 1822126.3 2188752.8 6819953.2 2278407.6 2148206.4 2648960.9 2025373.7 1971428.5 1988725.7 1808405 1841818 1711477.5 2111307.4 1895164.8 2704953.9 1637539.7 7014425.2 1975221.8 1670022.1 2116461.4 1898535.6 2005697 2020632.4 2469357.5 2261856.1 5689112.7 5278049.1 3018547 5196035.6 7514167.9 5359370.8 1548273.9 2191407.2 7725536.4 2155136 2583788 2113360.6 1902380 2362177.7 1952238 2595727.2 2316256.7 2083607.4 4085722.7 0 1489664.9 1887865.4 2712953 2667066.4 1346665 1373048.4 2034538 5001745.4 5395653.7 1943569.9 2103114.9 1455751 1624406.9 1132312 1764407.1 1467461.5 4482073.8 1448925.6 1520068.7 1268716.4 0 1041286.4 0 847601.7 1570770.9 1380162.7 2003746.3 1630676.4 1796918.2 3870107.1 6769473.6 5637260.4 5967514.8 4457272.6 5634141.8 5489569.7 1422564.2 3130746.3 1052793.7 1323775.2 3566023.5 2459962.1 9706851.5 6991569.3 903416.3 3539805.4 2077013.7 2935927.3 356639.3 2874062.6 0 2603634.8 1042128.6 3962558.5 0 4163612.1 4475941.1 4253065.7 5167101.9 1663986.4 1031814.5 0 913787.1 653296.9 0 0 2394745 2153065.9 0 434911 2911089.4 2364332.7 0 0 1216007.5 1703759.3 2023810.1 2599412.9 2793520.4 2353170.3 1529153.3 202.8283_28.8 - - - - - 202.8283 28.8 4 202.9051_56.4 1370893.5 0 0 0 831332.7 1290023.2 1017843.4 1008890.3 962146.4 705619 1178974.6 938773.4 1090119.4 974700.6 1187709.2 1059946.5 1063994.6 1172217.5 1125900 946635.6 942777.6 1093120.7 1057241.2 1440542.2 1195303.7 0 112890.4 663699.6 1049494.2 1243154.3 952818.6 961847 1158080.6 986461 1018299.4 1306588.3 1272157.3 1396727.5 1096113.7 920878.5 1141452.5 884772.7 1067619.3 655226.2 891194.3 0 909686.9 731709.5 0 116546.7 0 0 0 0 1151650.4 1165009.1 1138588.3 947810.2 1050174.9 1150939.3 1226613.8 1627678 1071039.1 896910.5 1231503.1 1829085 851104.4 993293.8 1201901.9 1392027.7 1281695.9 676487.7 692127.7 983009.8 0 0 1113453.1 984712.5 959543 1233274.3 929016.4 1158990.4 1314173.4 857233.5 1082504.3 750922.8 780638.9 927703.1 917566.4 565738.5 888790.9 773085 389756.4 1011295.4 983581.2 883688.1 668357.1 0 0 0 0 365734.3 0 1068883 895699 879326 1138247.7 1034237.7 1242119.1 1297440.6 1218356.7 1020859.8 1205132.3 1025433.4 1228374.3 1014140.2 1113721.1 1098268.8 1050179.5 989220 908629.8 1314943.9 1011958 350399.9 1097091.6 1166582.1 1610357.9 1008748.2 984503.9 1005633.9 913899 802561.1 1107101 932117.1 875989.3 1003061.9 1151793.1 631599.6 989597.4 1074680.9 1012496.3 1067800.7 1154023.2 901262 1037204.3 1629475.6 0 246710.5 0 0 477798.7 460210.2 449161.9 1056235.5 1348826.7 986105.1 993396 930621.5 843103.8 1346112.8 878327.9 869861.1 1212944.1 1213016.6 1372569.9 1059867.7 1131735.3 897752 1245030.5 1169961.8 1171664.2 1271395.4 1038501 432048.5 0 1228471.5 1360590 1243216.8 1120012.6 1143513.4 1265229.8 1214479.2 1052531.1 1005151.5 546883.4 954981.3 977037.2 995925.6 1189463.9 901420.3 691994.9 1072367.3 597133 548499.2 1075650.4 1169502.8 518000.7 0 0 0 388128.3 0 1231594.8 1249459.5 1255838.9 1255391.6 1033451.9 1382351.7 1052837.3 973573.6 1181733.2 1139944.9 647221.5 1163093.1 1250236.3 1105730.1 1188480.1 851286.9 1000431.6 1268640.5 821273.6 1110138.9 286113.2 278360.7 1108042.9 975850.9 1153256.9 1164338.5 983988.6 1379773.9 908959.3 1190021 969137.4 1179488.5 782380.1 1020315 763384.2 931171.8 690238.9 876995.3 1160973.9 1071372.8 480301.2 0 0 0 963793.4 202.9051_56.4 - - - - - 202.9051 56.4 4 202.9286_30.7 10640920.3 2511453.1 6414427.5 5815358.6 7984265.7 5601887.8 12665513.2 9519601.6 11149607.9 11944608.7 11780167.4 10354706.8 12649678.5 11071225.2 14254560.6 12968009.2 10019860.3 12300201.8 12567732.4 11724319.9 14985582 10947690.8 13545157.9 10617841.1 12784401.7 7827299.2 8196733.5 9939502.7 7699475.7 13122562.8 11608994.5 11510094.7 13697199.9 12296052.1 13080336.4 11681018.7 12940370 10949934.2 8963418.9 12644556 13764683.4 12440279.2 13697203.6 11049011.7 10842472.1 10439667.8 9917930.7 8630397 10259875.7 7829579.9 4554682.1 4757012.4 0 0 11979118.5 14642089.6 13087714.1 12868571.6 9247438.4 10276463.3 7569812.7 12301832.1 11502135.1 10855685.8 8588491.3 11213844.9 11778450.2 12508058.3 7820924.6 11331235.9 12321182.1 13429380.2 12771004.3 11391808.1 0 0 10932084.7 8397745.2 12412657.2 10146287.1 10802433.2 10418618.3 9270209.8 12638530.6 10443090.9 10649414 12880816.6 12026383.1 10403167.6 12066450.7 11860079.1 13099809.7 11044280.7 12245638.6 11819040.5 11595818.7 11982347.9 4123933.6 3712216.2 3221966.7 2792804.2 4976145.1 5985622 10749842.6 7493689.1 10982865.2 10561872.9 10829069.2 9976660.2 10806260.7 10758356.4 10930434.9 11490809.3 12537351.3 10938375.9 11090841.3 11658375.9 13060477.1 12722768.7 13369796.4 11792749.4 12000575.1 11943079.4 5842156 11996627 12526830.7 10045423.6 12164566.8 12760366.1 10814861.3 11524107.4 12050344.9 11812997.7 11645371.4 13259157.1 12475660.2 12040517.6 0 8517023.6 10936823.6 12001873.4 12452276.5 11683579.4 12948512.7 11660438.3 12521051.7 5390256.7 6764245.7 0 3940636.5 6993805.8 9114807.3 11857337.1 9847446.2 5868891.3 14618384.3 11730910.2 11270653.1 12057540.3 10141048.4 12969502.6 13478990.6 13106874.5 14020509.6 14301306.4 10072226.6 12489076.3 11532423.1 12146465.5 11399968.5 12196001.4 12044064.9 9386978.2 5100522.6 8621795.9 12438023.4 12414917.2 11372608.1 11234162.3 12487203.8 12826039.6 12272313.8 11520194.6 11579243.8 9330898.6 10677192.1 10232065.6 12081650.7 10145287.8 12461124.8 12537641.6 10505032 9950657.8 9343114.3 12370632.9 12030250.8 5340423 9181810.9 2724375.8 3402550.9 6353780.1 7634436.7 11827590.3 11451904.4 10761351.1 11645250.8 12328683.7 10812191.8 10778310.7 11040350.9 10790940.8 11724659 10025614.8 11225790.3 11603904.7 12442076.5 12186271 11772247.7 8359096.5 11458290.1 11965923.7 13453249.2 2330162 3347629.8 11908993.4 12510457.8 12230066.7 10492403.6 10908026.2 11512449.4 12470280.8 12653323.8 11415574.7 11056046.5 0 14065904.5 12037339.8 13330274.7 11445224.4 12508152.2 11273546.1 12228551.7 12608820.1 9272797.5 9989184 4281548.3 12207541.5 202.9286_30.7 - - - - - 202.9286 30.7 4 202.945_19.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41057.8 109076.4 68371.5 0 0 0 0 0 0 0 0 108144 0 0 0 0 0 0 0 0 0 0 0 0 0 156268.4 0 0 0 0 0 93540.4 0 0 0 0 0 0 0 0 0 0 0 82824.2 0 0 0 71839.1 0 0 156399.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89231.7 0 252707.3 0 0 0 0 0 0 0 0 0 0 0 66932.4 0 0 0 0 0 0 0 0 0 0 0 82045.7 137775.2 0 91807.9 88886.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61854.9 103192 0 0 69662.3 0 0 0 0 0 69412.3 0 96701.7 0 65211.3 0 102341.2 103931.3 0 0 0 0 0 0 101434.2 0 0 0 16465.8 0 0 108782.2 0 88185.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72243.1 132252.5 0 148595.9 69797 0 0 0 0 0 0 136795 0 0 0 0 0 99773.6 0 0 0 0 74578.4 0 92652.8 0 0 0 0 0 0 0 0 91859.2 0 81303.5 0 0 112120.1 0 0 0 0 6514.5 0 0 0 0 0 0 0 141012 0 0 0 0 202.945_19.1 C07598 Succimer;meso-23-Dimercaptosuccinic acid M+Na-2H Unique InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N 202.945 19.1 4 202.9523_25.8 0 0 0 0 0 4352930.5 0 2319827.7 2987568.7 0 0 0 0 3066965 0 0 0 0 0 0 258686.8 9166782 0 0 3420694.6 1722058.8 0 0 4305977.6 0 0 0 0 0 0 0 0 3461679.7 0 0 0 0 5805696.7 0 2825659.4 0 0 4844474.2 0 0 0 0 0 0 0 0 0 0 0 0 432001.2 0 3806068.7 0 0 0 0 0 0 4679503.1 0 0 0 5025149.9 0 0 0 0 0 3175814.6 4557949.8 0 0 3701324.7 0 0 0 0 0 5434695.7 6500660.5 0 5318276.3 0 0 0 3117268.3 0 0 0 0 83350.7 1937067.9 0 58380.2 76092.2 0 5445317.5 2303503.6 80136.1 79772.7 79531 4703162.5 69657.7 69838.9 75866.9 7275943.6 75716.9 76308.2 59882.4 74127.2 71921.7 0 3525238.2 0 66439 7885724.1 53680.3 73393.2 75541.3 86497.4 4627839.9 53156.2 82112.7 88949.6 4535696.5 4214626.5 92559.2 81973.9 84133.2 70619.1 78627.5 69537.8 78059.9 85671.9 3933855.9 0 0 0 0 220325.1 3935932.9 213549.3 224269.8 214937.4 220753.5 214817.1 224426.2 620253.9 208285.6 228433.5 219636.3 229963.2 7181369.6 5975343.8 219009.6 230108.7 6668044.3 215779.4 283702.5 216068.4 207669.5 245524.1 212542.1 0 249717.8 6840047.3 3802822.3 1121202.7 235355.3 0 247989.4 195816.9 223077.5 2675626.7 229954.1 7290751.6 0 0 207145.2 335648.3 228673.4 226089.9 0 209885.2 229599.9 0 239330.1 0 0 370942.6 5652773 429954.1 5668065 0 390316.5 376569.7 0 365705.2 361773.6 0 0 0 364254.1 347946.8 355726.9 0 0 358114 355509.5 0 372719.9 364959.4 337544.6 384366.4 364829.4 358597.7 0 4486942 3988856.5 9866517.9 0 0 372759.9 390384.2 803461.5 386611.9 384656 0 0 401688.5 399940 367103.1 0 402085 0 371544.6 202.9523_25.8 C00074;C02798;C16849 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate M+Cl;M+Cl;M+Cl Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;NA 202.9523 25.8 4;4;4 202.9526_141.1 0 0 197444.3 0 372929.4 0 0 396589.1 270033.2 522785.2 256839.1 287285.6 0 344621.4 393742.7 450878.5 540264.8 437628.6 287318.3 503021.5 489446.2 0 253686.1 205301.3 335332.5 0 202763.3 431469.2 0 446438.6 0 0 494303.5 408454.2 658641.7 0 458976.2 511653.6 0 0 361303.6 0 304232.6 197074.7 349936.9 0 409691.4 0 0 322502.8 0 0 0 0 0 0 188015.6 348141.7 329572.1 0 268349.5 0 431262.8 401476.1 111899.3 476939 0 473264.7 497190.4 0 538949 490696.3 273737.3 453447.5 0 0 0 274404.2 460052.6 328533.1 394679.5 288517.6 397463.5 476738.3 377910.6 506514.9 319172.5 0 0 257483.8 271233.5 520024.7 0 446996.5 366538.9 319707.3 499708.7 0 158997.1 0 124448 216604.4 251993.3 0 501760.1 410202.5 0 240436 345107.1 405971.5 378826.7 428895.2 400131.8 317531.6 402265.6 272441.1 381721.3 258151.7 337337.3 419675 393823.6 413629.7 0 158340.3 0 394690.5 586399.3 464794 413714.9 457058 409882.4 391417.1 329216.6 375753.6 483676 358872.2 367874.1 852783.6 403320.5 375565.8 374908.5 397912 374207.4 372303.3 383930.8 362832.2 0 188688.4 0 0 297439.8 335560.6 297256.2 533940.4 319368.2 379219.9 487646.8 303685.9 330650.6 227217.1 464740 484026.1 248968.9 365013.2 305398 538088.3 314571.2 477764.7 70397.6 233632.3 535876.4 472440.8 511386 213147 0 442001.1 298850.1 453034.5 250783.5 486959.6 0 386099.3 525889.6 571788.9 233650 308488.9 0 0 0 419366.6 408954.8 237583.7 437098.4 0 506127.5 435256.4 0 456179.9 0 0 285406.6 0 414769.1 498709.6 256798.4 350357 327161.8 0 341713.3 318705.2 0 0 0 334397.2 291499.7 359718.2 0 0 245664.2 395530 0 317260.9 198278.5 178770.4 449684.8 409046.5 386254.9 0 424119.2 411196 0 0 0 360258.2 837612.1 254747.5 449874.5 454761.4 0 0 408325.1 520440.1 372692.2 0 394534.5 0 520218.2 202.9526_141.1 C00074;C02798;C16849 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate M+Cl;M+Cl;M+Cl Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;NA 202.9526 141.1 4;4;4 202.9606_127.9 1837812.9 711539.4 547876.8 422727.2 1337392.9 1395433.8 1359820.4 1519954.7 954632.5 1310385.6 1082810.1 1093202.3 1395256.8 1408866.3 1290330.7 1366348.7 1501438.8 1311580.2 1368465 1249202.1 1376816.1 803032.8 1254655 1346102.6 1315259.3 219231.5 302635.7 1076091.1 1368349.9 1222141.6 901763 1152455.7 1071648.4 827589.9 1333706.4 1273386.9 1251104.7 1431513 1257057 1348233.1 1001002.7 945001.6 1166096.9 1310836.8 858627.6 1227538.6 1478251 1173655.1 795499.8 387032.7 930329.9 993540.2 389214.2 466830.7 1295061.5 823012.9 1416048.7 1433126.4 1322159.9 1449313.2 1005746.7 1154520.9 931230.8 698835.1 1285514.4 889958.8 1309996.9 1385377 1031842 1255366.9 903596.7 1222120.1 1305533.1 959574.8 389855.1 838941.9 943652.7 1158716.6 1384634.2 1136750.1 601127.9 588678.4 1297836.5 1129081 1536305.8 1270180.6 1224078.6 1730859.8 1112650.8 1616571.5 1141317.9 1608861.6 1495835.5 1447677 1603282.9 1359468.4 1567381.6 546710.8 658977.7 1007519 632519.1 671581.8 393985.3 1167767.1 1246009.1 1244032.2 1179900.8 932180.5 1440188.3 733994.6 1059572.6 958883 1327887.9 1358696.6 1365427.4 855620.8 1461781.5 783470.4 1431840.3 1373092 1103014 1264569.4 1499356.3 524871.4 1572090.7 1536776 1622384.3 1064033.3 1174719.4 1416878 1433462.6 1023617.6 1429016.8 1408557.3 1088811.4 1037292.5 1475123.4 1631314.1 1459333.9 1073741.4 1448722.5 1427210.7 1364811.5 1061421.2 611546.6 1220253.8 415750 609408.4 646315.9 801181.2 471736.1 649159.1 1198433.4 1041551.3 1138351.9 1457055.3 766520.1 1600527.9 1350712.2 1075535.5 1395103.9 1549934.1 1565853.9 1489259.4 977907.9 674771.2 1108092.6 1595625.9 552243.8 1025555.7 1097386.5 1087295 980391.3 436099.4 776000.6 1509362.2 1495336.7 980900.4 1407287 723798 1434488.2 1462652 1568489.1 1313534.3 1441809.2 1165399.4 1317050 1411114.7 1018407.2 702184.5 1537584.5 1103582.5 1452434.8 1240382.6 1497708.7 1577253.7 383218.8 975267.1 708625.8 437056.8 633502.4 579258.7 1384988.8 1412001.3 1437997.6 1434087.7 864629.4 898990.8 782315.4 1132452.3 1200062 1342144 1193732.4 1220861.9 1479738.1 994048.9 879828.7 1432426.2 1586844 1000360.4 1468486.1 1220797.9 553742.9 734905.5 1046334.6 247571.4 965602.4 1032752.4 1503435.8 1100814.7 1537848.8 1304864.9 1322856.8 1258559.8 2006195.5 1281285.4 1160784.1 1593889.3 877215.2 1696674.8 1131474.8 1189485.3 1301782.3 782640.9 997009.4 929658.3 1655182.2 202.9606_127.9 - - - - - 202.9606 127.9 4 202.9667_34.5 798702.7 0 0 0 1044464.4 0 1208372.1 700050.7 1423884.9 3221607.4 1878348.5 0 0 1801931.1 1037314.4 526250.8 332569.1 1506586.8 2228341.1 1030557.3 840487.4 666385.5 732281.6 0 1012725 0 498680.6 1055170.9 0 713335.9 731426.6 1614352.4 620798.2 1051599.8 0 1363718.2 1838141.2 915495.8 0 664465.9 1750298.8 2243670.1 666651.5 0 933405.2 0 1466970 0 0 0 0 0 0 0 1278833.3 1873949.9 555654.6 558967.6 2047983 1357050.9 1074832.3 1234989.2 405648.2 969710 0 869815.7 1330956.6 1211469.2 1155652 1768364.4 902393.5 1284576.6 1173574.7 757527.3 0 0 1690645.3 2945165.3 720989.7 1721537.4 603762.4 2680768.8 1179117.2 1027200.6 731898.5 821440.1 1065317.8 698243.4 1091574.9 1081097.6 1035227.5 565908.9 1556974.8 1028311 1891916.5 786738 391675.5 0 0 0 0 0 0 1799406.3 265596.5 0 2426139.9 1857633.1 0 922494.8 1394066.4 978357.7 2105863 1235570.9 1932444.8 750740.2 711249.6 657619 1055585.7 1268149.2 942781.2 821004.1 2473881.2 0 911206.5 1606897.3 1441274.2 907363 638890.9 1119767.8 911943.9 2136926.6 650025.6 740752.4 989252.3 470453.9 610941.9 0 1636478.4 453018.6 681520.5 980376.8 1159530.5 1007138.2 1411910 1077068.9 0 0 0 0 0 0 1084153.2 1452195.1 2443499.8 744945.1 866514.2 936853.8 593590.9 946934.2 1005934.2 998886.3 827420.2 1277254.9 0 695913.1 798065.7 607994.1 927149.1 1026157.6 835677.3 0 1017407.2 0 0 729654.3 1379125.5 1290439.4 1091666.6 1340255 1283165.4 1012736.1 1068641.8 1254968.7 224236.2 995154.6 0 0 1115660.2 1585184.3 1826878.1 3386146 2918366.9 0 733994.3 808870.8 0 0 0 0 0 0 714422 1106806.1 930695 706054.4 1386470.8 1464776 632151.2 881013.6 1171844.5 636779.4 1822438.8 422391.7 986152.5 914712.7 1199977 1572765.2 2181969.1 822098.4 779276.5 1334072.9 0 0 809896.2 1469021.6 1764503.1 983241.9 960041.1 1775316.5 2043015.8 1186088 1029056.1 718379.6 0 591748.2 1391977.2 1274570.8 4075374.6 841284.6 929984.7 1087225.8 919105.4 0 0 0 665708.3 202.9667_34.5 C06675;C06676 3-Sulfomuconate;4-Sulfolactone;4-Carboxymethyl-4-sulfobut-2-en-4-olide;4-Sulfomuconolactone M-H2O-H;M-H2O-H Multiple NA;NA 202.9667 34.5 4;4 202.9977_24.5 30168013.4 22788401.9 19710661.5 18562588.9 43683085.2 24521948 25456683 33321497.1 32062592.1 45493103.4 26329084.5 31575243.7 37025718.8 33879049.5 33749803.4 28615878.1 29826693.5 33567326 36501711.5 39196521.2 36387689.7 41483479.3 28449458.7 32122463.4 25923238.6 20185849.7 20159907.2 36901766.1 38942107.9 32226777.1 40322913.4 39627504.8 24974849 35066992 24220662.4 22928925.3 31394085.6 21552419.5 33113059.7 39511452.1 19591526.8 31968877.1 26130717.2 28026103.5 38687695.5 29700678.7 28267264.7 26150173.2 19067983.9 17798677.3 24798004 23108012.5 14310851 12400766.9 37492285.3 36288089.3 31546532.1 29563720.1 31958488.6 38385443.5 27911420 42298226.7 39100318.3 35788281.6 37186089.5 33400867.9 31350250.3 31221551.5 33195586.8 44647411 39652939.1 29571643.9 35180136.1 31043147.6 14712852.6 13268048.3 28080071.2 34652637.4 32769744.1 29533466.5 31844665.6 35269363.9 33733584.5 25000916.7 29497839.4 28606744.4 32623176.9 37594768.7 40600562.7 30414440.4 27729382.4 35013418.5 23564975.4 27208552.4 20015131.4 34985770.2 32787942.8 21347962.6 20550034.4 18678262.7 23370996.8 20031426.9 20488806.5 33074975.3 27711359.2 29954891.9 32630129.8 29449892.1 24572398.8 40734082.6 36651153 31099662 40186649.2 38728042.3 29990273 36290625.3 29782436.4 35023976.9 31462351.1 29927331.4 31237513 33174577.9 38155245.9 23617452.4 28863727.3 27940080.3 19450754 35655085.8 36442417.6 36634089.6 26852662.1 32420968.5 33933280.1 28297422.8 25765012.4 31239810.4 28019856.7 7447086.6 31359973.8 28089913 40396082.1 37579491.7 38122437.1 32950957.8 41488726.6 35868103 25906546.8 30186558.2 24347945.9 21359788.3 17893700.8 15785152 35736232.7 26473442.8 18703091.1 18771824.2 18086966 38818109.1 34219081.1 24213876 29857017.7 33981073.4 30506465.3 28085882.3 33890819.5 26185380.2 25563939.3 25158717.4 24557046.8 23199892.7 30336744 28313598 33266214.3 23018081 18186782.2 34871857.6 38111851.9 32439798.5 39647887.4 40543361.5 27149660.7 38580835.8 24243107.7 31665761.9 35547918.2 33194858.9 33992666.9 31100486.9 47535010.6 27008276.3 34451021.4 35973912.5 45722311.3 38651384.5 35327461.9 41257266.4 31620960 22345873.1 25987040.1 24436697.7 24019263.1 23243674.3 36008628.1 36374929 27167473.9 38449651.8 36545641.2 31229532.2 36040278 23776410.1 27573313.2 26353971.2 30581120.5 31153547.4 28815957.1 28331646.8 37758363.5 48753575.1 28416349.8 26816751.8 39994903.7 35131599.7 18019436.8 19263938.2 35448864.5 43252810.9 34118691.7 28960491.4 32959969.4 37993981 42056021.7 35549928.7 31575199.8 27236730.2 6914721.6 26809524.7 31411663.8 39815240.5 25716407.7 29269286.8 25079256.3 25322478.8 40137648.9 22809253 20549869.8 26578108.7 24971017.2 202.9977_24.5 C00366 Urate;Uric acid M+Cl Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 202.9977 24.5 2 203.002_31.4 37172416.2 44776484.9 28546174.1 30609587.5 58803711.9 35130324.1 41623397.8 6164859.1 0 0 15933009.2 918016.8 20118797.7 70884675.1 26280249.5 0 31201755.1 68285368.2 3256445.5 2507979.8 46876275.7 91128750.6 42015908.5 31779194 23199705.8 34421857.1 34786040.1 1778536.7 81888190.4 14840934.3 56280153.4 9454116.6 114743293.9 43863370.7 115574037.8 94723206.7 35243346.4 20669732 109516997.4 42049319.3 0 3576612 15891524.2 153929.5 0 73674552.9 0 107188331.5 29788235.1 29291442.3 71402004.5 76553814.7 43405555.1 40315626.4 25168798.1 35331544.9 3006264.7 496056.8 20361599.3 39064253.2 11739014 30659217 31471627.4 28712141.9 12582971 10536819.4 18821464.4 5756022.9 19196292.3 16384826.6 25359824.1 26280990.9 66674529.5 33029214.5 43523300.5 44468714.1 24379495.9 65876763.4 13063530.5 16994162.3 34463439.7 16102955.9 168971494.9 33846497.2 5883010.9 20221368.3 3766234.6 154661460.5 47232851.4 16771394.1 75072691.6 41328992.5 49452719.4 34791747.1 32676399.5 17573297.9 5447670.9 44647479.9 45750658.5 93419126.5 67192009.9 33075788.7 35199949.1 65581981.3 20385295.3 20191582 161011804.1 99009108.2 29430066.5 9136979.6 9455271.7 18324016.6 11810060.2 27987345.4 13341766.7 11363455.2 85724585.1 27743411.3 98322058.2 16832794.5 6244425 34258078.6 43260968.1 37852141.2 89042225.5 17026705.8 45721904.8 32853898.5 12010020.7 8085694.5 14678980.2 32286114.3 15094312.3 23732588.1 14576115.3 28867042.3 163562488.6 68994983.8 16702989.3 43383053.5 12770516.3 15099787.6 6305310.9 9429337 14150964.4 16287288.6 41063265.7 45389098.7 62836209.3 47641975.5 29786141.3 31395649 12342061.7 26803328 24401184.5 13301347.5 9413732.7 30071258.7 26052851.7 22695342.9 16361797.7 20849172.7 13692929 29566265.6 46449858.5 79600878.1 16144004.3 81656065.3 41373764.5 9365893.7 26494598.4 176062806.9 15360823.5 30313421.8 32733073 33277016 13631147.4 28583705.8 44812264.5 30344200.3 46195286 76969837.3 82899529.4 30246575.8 21721785.9 14702880.7 21541007.5 206977087.1 41428952.6 13983705.7 19058131.4 13178073.6 15661670.6 23576804 17978864.8 30443217.5 42441312.4 31577347.3 51488050 89448118.9 39634729.9 41650725.3 0 13889824.8 80687151 0 53151792.9 38810794.6 43796532.7 41826850.5 90857195.7 93552603.7 28437407.6 0 68158303.2 11444411 52336410.5 0 38257291.4 90543192.3 0 51030327.9 36959383.6 36422172.2 4203966.1 18269813.8 2891478.1 84543618.4 56099545.6 24945725.4 0 34885501.9 60822465.7 55531632.3 29172023.5 10052369.4 30063161.8 29557203.2 73629793.6 41545939.4 16171765.5 0 0 42703298.2 43401393.6 99692567.1 63990676.2 203.002_31.4 - - - - - 203.002 31.4 4 203.0194_30.1 9138256.5 4474636.4 5325739.3 5731140.6 10349541.8 12094176.6 12698541.5 11015402.5 14005556.2 13031075.8 7319629.4 15063347 8698246.7 10400838 12748025.4 10717425.4 11122397.8 11404381.1 10550458.5 14909076.4 17194862 24612851.8 12300119.3 8983280 18042891.6 5123910.3 5389600 8142891.3 27893709.8 7639367 11778359 12627322 9439669.8 12456217.3 8646199.8 8286627.5 8312002.8 16548873.8 12194572.7 9506816.6 8723046.7 18640161 12264128.5 12617816.9 12823637.2 13379992.2 13157325.9 11223122.4 5152351.1 5193551.4 4062975.5 3821496.3 4986969.3 4693395 10263007.1 9648849.2 12746801.2 13007318.8 10527117.9 12600866.5 17910439.9 6178993.7 12800754.3 10958117.1 18265669.5 12866814.3 18741098.8 11488528.9 13676491.5 15562840.8 5135068.5 14216529.6 14708301.6 22609375.8 4656441.2 5054125.9 10304347.9 16166799.6 15448330.7 15370584 9092032.5 16399297.3 15828812.2 8588761.7 9843297.6 18189629.2 13000021.8 10820230.2 14141297.1 8804007.9 12392121.4 5845588.2 10985891.5 17577251.2 8579811.5 13154824.8 15257938.5 3971785.9 4161852.6 3606343 5606054.5 3720462.1 4024922.1 15334395.8 15855535.3 11102058.5 12967126 12267470.4 13962016.1 17439723.9 18211073.9 11947631.6 19087231.5 18385398.3 10470991.8 14548914.7 9157782.7 5482493.6 11383833.2 14875093.5 12429852.2 10953174.1 12589488.9 4350838.4 10280392.8 13517435.5 12021199.5 11202234.1 7358685.8 12657336.4 10665208.1 9490105.1 14239361.5 12350965.4 9998713.9 7102596.3 9366840 3696614 15433826.6 11886020.8 13093968.7 15080567 14528628.9 10275403.1 13598255.5 20928256.7 6562721.4 7187728.7 5227421.2 5084150.9 5365651.4 2550697.2 13153931 5831427.1 11602218.7 7287065.6 10941216.7 7386953.4 6111430 15920561.8 12142036.3 15286802.2 6178667.9 9258504.9 8003573.4 14079240.2 11503918.6 10477641.6 10875703.3 16948805.8 10245252.7 13044981.1 12156426.1 5973578.8 3200985.8 7468308.7 9923901.6 20088159.2 16096161.1 22460445.3 11825140.4 15012755.6 9977267.3 11986645 12603693.4 9807404.6 14784389 11590392.1 18181045.2 12711276.7 14024391.3 10540387.3 14567727.3 13500432.6 16179987.6 18376987.9 6491468.8 4522320.2 5787020.5 3759501.5 4306385.7 4459551.6 16189380.2 7677684.8 13479171.4 12637487.6 17787233.1 16322719.8 17518026.5 6434178.9 15834805.2 17076409.9 15364945 17332274.8 13605569.1 15998818.4 18135643.2 11308229 12335323.6 15475961 14572504.5 19748690.3 5531677.5 4990518.6 10422499.6 15906862.9 9691942.1 11941822.8 8427372.8 12863269.2 13340893.9 11553616.9 10411339.7 6787173 5620312.3 12198821.5 11135736.8 11216958.3 5902265.4 13653903.5 11681129.4 12527318.9 9716315.6 3191591.8 3564118 3859819.3 7560019.7 203.0194_30.1 C16355;C16359 7-Methyluric acid;1-Methyluric acid M+Na-2H;M+Na-2H Multiple InChIKey=YHNNPKUFPWLTOP-UHFFFAOYSA-N;InChIKey=QFDRTQONISXGJA-UHFFFAOYSA-N 203.0194 30.1 2;2 203.032_27.6 276296.8 0 1683906.7 0 0 0 0 0 0 0 380240.2 0 0 0 183088.6 179522 155692.7 308072.5 0 0 0 0 0 0 0 0 174595.1 0 0 0 0 0 156539.7 496832 287498.9 0 196631.4 1913582.3 569873.3 0 187153.8 0 0 158934.4 0 0 176371 824545.8 0 0 0 0 0 0 0 0 1091888.7 0 0 0 0 0 440484.7 0 0 0 0 0 0 0 762943.9 368183.3 0 0 0 0 226842.8 0 0 705706.4 0 807412.8 747271.9 457247.4 0 0 0 0 0 0 0 0 0 0 684583.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431942.1 0 0 479478.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437236.3 0 0 0 0 0 0 767990.7 159437.2 1299680.2 0 0 0 200299.5 0 0 0 0 0 0 0 0 0 33678.2 906673.2 177325.6 1226622.4 33800.7 0 0 0 0 0 200300 604801.6 0 958181.7 0 0 0 20768.9 762368.9 0 0 0 0 546036.9 0 0 0 0 0 0 576105.6 0 683905.7 116148.2 0 0 0 192678.6 0 72134.6 0 0 0 0 0 0 0 0 1077730.2 0 0 0 622106 0 849478.4 0 338054.2 0 0 0 0 0 0 0 0 408533.8 0 663972.8 0 929726.5 0 0 0 0 0 0 88700.8 0 0 0 0 0 0 0 0 1550058.3 0 0 0 0 507433.7 0 0 0 251780.5 203.032_27.6 - - - - - 203.032 27.6 4 203.0424_176.9 1187178 760475 720833 550420.8 613753 693202.3 706646.2 664561.4 751533.6 781944.3 812178.5 570739.3 732176.5 528298.9 773210.3 653039.5 839407.6 748742.3 810693.4 776273.8 617884.2 799315.1 749427.3 844386.1 778372.4 530049.8 664642.3 874299 913741.4 782850.2 799382.4 663632.5 565904.9 817056.6 542804.6 855541.8 681041 894537.8 976862.2 1356064.3 1463990.4 1393581.6 1030946 1341563.4 997428.7 1079646.3 814705.8 1036117.6 836700.7 1175135.9 971534.7 410979.9 536471.2 400543.1 367100 804327.2 831540.4 801183.9 907618 649736.4 898758.1 893492.6 660980.5 803258.6 887617.4 551815.7 688833.9 927915.1 792272.5 739046.7 698684.6 786830.2 1006723.1 906147.1 377011.9 810263.3 1172762.2 1332935 1214515.2 1329849.2 831068.2 1059771.6 1111290.4 946331.4 932649 1246165.7 851411.6 949826.5 1126791.3 1152927.3 682686.9 307863 1113297.2 928552.7 1157391.4 1047756.5 755396.9 536935.2 757973.5 711628.2 679133.3 739815.7 290973.9 781334.7 1042093.7 1154233.3 863790.1 743420.4 1087161.8 1085539.9 447624.2 941564.7 1056559.2 451200.5 420093.9 710619.7 1020836.4 704979.2 1102957.1 804525.9 767887.2 975186.2 796403.2 727964.3 725942.3 734726.8 875686.1 816282.2 586461.7 850059.3 749200.3 943865 465901.8 945708.9 1035708.8 1217677.1 909888 729679.7 1129307.1 1378856.4 1169381 1136976.7 788524.9 838916.8 852638.8 1258093.7 645118.4 937291.1 855953.5 44380 477898.6 345034.1 884730 834403.5 793134.9 1010633.3 982877.2 415069 964374.8 1017099.3 975981.9 944164 996231 754534.1 1047492.9 583206.7 953810.7 651080.4 906322.1 669785.8 1006120.8 1086428.2 1072842.9 864931.9 725543.6 943578.4 676450.1 1053549.8 1050475.8 462255.7 1039192.3 1165360.4 727507.2 1065155.1 1085969.6 1104110 827235.4 825301.8 872453.7 1106367.3 1035699.8 454699.9 1032543.7 861897.3 1128909.2 1141887.2 1010902.8 401238.6 483162 389380.7 549836 559539.1 762933.9 543112.5 743380.3 582475.8 574127.4 1272235.1 1273271.6 962863.5 1179970.7 1277818.4 1084240.1 1282430.5 1224309 1227632.6 1087879.2 1215009.8 838402.5 1118020.3 1078031.3 939117.8 845109.6 634241.6 1058117.2 733882.3 547505.4 1025566.7 588439.7 1061907.7 1022974.8 983435 680572.9 732163 320090.1 970437.7 1083101.5 1073370.4 1030621.6 708190.4 798543 943002.4 630562.5 764742.1 720149.5 647621.4 683278.9 203.0424_176.9 C14398 Ethylenethiourea;2-Mercaptoimidazoline 2M-H Unique NA 203.0424 176.9 4 203.0508_19.2 0 224287 0 0 92035.6 73416.9 0 0 0 95859.7 0 0 0 52557.7 0 58970.9 82846.5 75409.9 0 0 0 0 117538 0 65194.6 0 43978.1 796347.5 116532.3 0 0 58603.4 0 0 0 0 54360.8 275539 0 0 0 0 0 0 0 0 67878.2 0 0 0 0 0 0 0 0 0 0 0 112370.3 0 0 136380.5 99162.4 0 0 82588.3 0 0 140765.4 0 112004 0 0 0 0 0 0 0 135505.6 0 0 0 168006.4 0 0 0 108693.3 0 112083.4 0 0 0 0 0 0 98125.2 0 0 0 0 0 0 0 0 0 0 0 0 0 146080.3 0 61723.3 83849 0 139385.1 0 0 98924 53273 0 79510.5 121951.1 0 0 0 0 0 0 0 164184.4 0 387448.4 97654.4 0 0 56400.8 0 0 0 0 108275.8 0 76445.7 0 130831.4 123003.7 0 0 0 0 0 0 102720.5 0 0 0 0 0 0 36040.5 350191 76280.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112979.4 0 0 56813.5 0 0 0 113599.7 0 231118 86980.6 121471.3 131538 98846 0 0 0 0 0 0 0 9345.7 0 0 0 0 0 26366.4 0 0 0 0 251225.6 0 414499.1 0 0 0 0 0 0 0 0 0 0 384823.2 0 0 10616.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0508_19.2 C00542;C00799;C02291;C07584;C10043;C10405;C13699;C15608;C18253;C18646;C18906 Cystathionine;Isoflavone;L-Cystathionine;Phenindione;2-Phenyl-13-indandione;Flavone;2-Phenyl-4-benzopyron;2-Phenyl-4-chromone;Tectoquinone;2-Methylanthraquinone;9-Anthroic acid;Anthracene-9-carboxylic acid;A9C;Flavone;Phenanthrene-4-carboxylate;4-Phenanthroic acid;Butoxycarboxim;Aldoxycarb M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=ILRYLPWNYFXEMH-ROLXFIACSA-N;NA;InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N;InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N;InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 203.0508 19.2 4;4;4;4;4;4;4;4;4;4;4 203.0562_180.4 1199591.4 1123696.9 0 583946.8 868535.4 0 0 828541.2 759243.6 0 1308913.2 957398.5 0 1010680.9 549301.2 0 0 1225366.2 1211509.3 854853.9 1221365.8 1382876.2 1100147.6 814391.8 1006506.4 1020513.9 662018.4 1123003.6 972117.8 1456578.4 1233784.6 1672366 1794964.5 717776.4 709793.3 1468938.1 1334422.6 1567240.2 1264690.4 1042506.9 1395201 1302195.5 1713789.3 1016452 1278074.3 1177486.8 1236744.3 1427255.2 2067550 1325181 1677051.7 0 904399.1 1044789.5 1282190.5 1117327.1 746234.4 743031.4 741201.9 1601936.6 348648 1061829.8 1331122.3 636733.6 1018947.1 1062725.3 1119724 717938 1614014.8 1332821.8 870854.9 545796.5 1534649.7 1540713.7 1432914.9 1268260.7 1274212.9 1130317.7 1470200.8 1775291.8 1304019.6 920765.5 1022675.3 1367040.7 1031409.8 1312075.4 977127.5 1235926.6 1267395 999303.9 1386386.3 1368105.6 1519062.1 1648789.9 1405070.7 1591617.4 600207.2 1052990 2050104.7 1241374.7 1358525 1054629.3 1166618.9 915950.2 1338065.9 1364101.9 1038005 1029988.4 1090128 1182167.5 1145806.9 638464.6 1385445.7 1104526.1 1013903.4 945284.2 605341.7 1074269.2 1493764.1 955336.9 923426.2 1373516.1 1151782.3 1253536.6 1464637.1 950774.5 1391813.7 1268210.8 1528538.7 1052649.2 975150.1 1378837.1 1555084.3 661054 1127973.5 649302.8 955804.9 2040427.4 1377559 1292753.8 971190.8 1432543.4 1604098.3 1796849.3 1407449.5 157888.5 1716356 1333492.5 1137856.7 1014278.1 1425402.5 1468865.6 1469334 1517364.3 1448744.6 1429608.2 1474423.7 372799.2 1498857.4 1393234.6 383254.5 1737971.9 1600293 1635107.5 946278.4 1432447.2 371385.3 1313789.5 931593 1350282.9 956277.9 995441.5 1202860.3 1274503.6 1116427 1121694.4 1307587.7 1023510.3 515186 1403652.1 1239160 1114298.8 1399538.1 1487646.5 1543930 1041577.5 834356.2 500322.7 1313067.6 1323786.1 1458860.5 1625092.2 1170828.2 1559938.2 1510998.4 1470222.1 1178516.9 1110956.2 399261.5 990950.1 1285647.9 1317137 1108727.4 1200601.4 1229626.5 1298056 1347743.4 726262.6 1021879.3 1445890.4 1360160.3 1208932.1 582832.9 1084267.9 1602764.9 965830.5 861244.5 1357038.8 1015304.9 1168142 1227143.6 1555020.9 912844 1297465.9 2139442.9 609482.1 1561127.6 1540262.6 1284695.5 1685245.9 1930634.7 1384737.4 841250.1 1558399.8 1501158.5 1369481.8 1056239.6 1029705.2 1769903.8 1340962.6 463354.2 1406187.1 296066.8 1258890.4 1329651.4 1440487.4 832556.4 203.0562_180.4 C18342 3-O-Ethyl-L-ascorbic acid;L-Ascorbic acid ethyl ester M-H Unique NA 203.0562 180.4 3 203.0674_23.9 0 0 782058.8 0 0 611473.6 234442.8 878176.9 0 124477.3 3365864.5 0 0 0 0 290842.7 196368.7 719123 6348738.9 437354.1 1338786.7 294052.2 0 4027670.4 484922.7 76936.7 159078.4 716777.1 0 5074873.1 0 0 5734425.7 0 139157.7 5637297.8 3537602.1 0 458448.3 1290986.9 2338065 0 0 0 833300.1 0 0 0 0 0 145129.3 725632.8 1635664.2 758163.5 362059.6 254977.4 272553.9 283077.5 1443283.8 277711.8 316701 8141925.9 294381.3 255008 326756 309306 307936.5 272174.7 287927.2 330959.3 5709815.9 254806.4 251243.4 308564 817398.8 976623.3 347558.4 341019.6 344826.8 345051 8028144.3 432329.9 471695.9 323584.6 249595.5 309535.7 262820.4 293632.2 306623.5 260036.3 307737.3 6380459 281311.9 285258.9 263878.8 321246 267191.7 497402.6 545037.4 754395.3 601663.2 2057953.4 421138.8 189401.8 152287.4 118033.7 225878.8 238274.6 124345 197538.6 137396.7 143708.6 161285.4 131039.3 6611727.9 99856.5 5210455.6 2990129.1 88993.9 52693.3 104066.2 4292958.2 485897.5 318067.8 127614.8 91629.5 210080.4 73101.3 3933389.1 102460.7 0 7075447.8 106893.7 271134.9 68948.6 6320031 953925.6 90415.5 85166.7 76568.3 83616.4 123619.6 170692.9 416854.1 109840.8 222668.8 554766.3 755430.9 461646.4 190729 1162682.6 547653.6 0 979397.8 0 227607.4 1709799.7 0 0 619029.8 0 0 2184790.2 0 22158.4 6807104 0 0 3307957.3 0 0 423468 0 195982.7 932027.1 45933.2 6535315.8 171370.4 0 455359.4 3579821.9 4961565.9 0 0 117240.4 0 128387.9 464771.7 0 0 0 0 880468.4 0 0 0 306556 998727.1 305211 1070761.5 695785.4 605638.5 313335 251641.7 353498.3 273292.1 317749.6 314929 304294.4 7801145.6 457100.8 374580.1 434161.4 298167.4 346868.9 419748.8 302972 330174 350330.1 298806.2 502547.3 377095.6 2095725.1 2240191.9 262895.7 478083.7 5478022.8 266019.8 232203.2 282248.2 283614.3 216513.6 349810 2046555.7 325504.8 0 250208.3 334501.3 8953864.3 231985.8 281410.7 756787.3 0 351653.6 353376.7 593048.9 622098.4 203.0674_23.9 C06936 Dacarbazine M+Na-2H Unique NA 203.0674 23.9 4 203.0787_138.2 10011440.2 3894380.7 3359767.2 2756199.9 3101896.9 2459007.7 2703209.4 1645956.3 3349181.4 2887279.5 2138136.3 4162782 2597927.2 3456072.2 1470679.6 2865163.6 3067571.4 3883589.2 3199728.6 2957152.1 3462987.7 2302065.1 964348.7 2715165.3 1640609.5 2743116.7 3730877.2 2342597.7 3459698.5 4599149.4 1608624.2 1403506.9 1409284.5 1355491.8 2548861.7 1634557 1874739.7 3657397.7 1705495.4 2675745.7 2071339.3 2301180.5 2715043.8 3459260.7 2726093 2674334.9 2143495.9 2260237.3 3820598.8 2989318.6 2959961 3247490.6 2808599 2964147.9 3871273.3 5501854.8 3730256 3552934.4 2727136.5 1238135 2153026.6 2177325.9 4717109.2 3473739.6 4679315.1 4800938.6 2069036.2 3435651.1 3283264.9 3486795.3 3170208.4 1527026.2 3062132 732948.5 1244495.3 2829011.5 4882545 2139104.2 2154523.2 4619369.4 3478350.6 1817358.3 4203827.7 2186582.9 1037085.2 3245962.6 2452627.6 1268975.6 5327830.9 495871.6 1180818.6 1201651.6 2086179.3 2871331.1 3402580.4 1272042.7 3734764.3 2995854.8 2172521.5 3252673.9 3781215.5 2391927.1 2648757.5 3487828.5 5248983.1 3559168.1 2269090 2799962.3 5145625.6 2179368.6 4218097.6 4155608.7 0 1478908.8 4043582.6 3959845.6 535234.3 3627943.1 2594132.2 3135256 2055161.4 4784970.8 2102956.8 3263382 3352357.7 3376115.8 4156201.7 983083.1 3481135 2029031.5 3241665.7 4867790.4 2801725.9 1282941.1 4162696.8 2261344 0 3986710.1 2259329.5 1403076.1 2248175.4 2436295.1 3270158.7 3953273.1 1328404.5 1395947.9 2984211.6 2550158.1 3407605.7 3483668.7 828747.6 3446611.2 2620492.1 5326216.1 1950003.6 279364.7 4661566.4 3666257.7 2727583.8 1635446.5 3268479.6 4971384.6 1826815.7 4167548.4 5204488.9 3626596.8 3539700.8 2062189.7 1904774.6 1883042.8 1661789.9 3765738.2 2107335.8 1599922.5 1652398.8 4429417.1 2594420.9 4184148.4 2702218.1 4109738.4 2567236.8 4788948.8 2744283 2342953.2 489662.6 1530886.6 421553.5 4444840.3 3697103.3 4903143.2 2718013.6 3143305.3 3271583.7 2597619 2864617.1 2130619.5 1914387.8 939993 2822304.2 3569770.7 2611206.7 3982720.4 1608372 2886358.5 3990797.5 2757352.2 2210019.7 1996032 3441668.7 2641049.8 4361188.8 3392312.3 2259394.2 0 3111094.7 3557549.9 447276.4 2825670 1719665 2921232.2 1362690.5 3443462.4 2528902.9 3143357.7 2313908.8 5343787 4501151.5 5731679 2368211.7 692907.9 2421782.1 2098675.9 2294406.2 2372744.4 2742500.5 4449305.2 2050571.7 2607344.7 1850120.7 788628.1 4368196.2 5371663.5 3046844.7 3848279.4 4026319.6 3828601 955512 203.0787_138.2 C02718;C06682;C06842;C07124;C08057;C09046 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Beclomethasone;Tamsulosin;Cycloserine;D-Cycloserine;Bleekerine 2M-H;2M-H;M-2H;M-2H;2M-H;M-2H Multiple NA;NA;NA;InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N;NA 203.0787 138.2 4;4;4;4;4;4 203.0787_58.2 5510183.9 1312476 3046244.2 1970921.9 3018688.9 2493957.6 2016400.7 2298874.2 1175009.8 1668535.2 2147723.4 1408702.1 1682594.7 1114248.9 1864788.9 3014238.4 2364921.3 1026704.4 1808465 1417431.4 3299862.3 1146162.8 1879007.9 2867508.4 1901634.4 2038151.8 1088700.3 1389382.4 2208239 1876802.1 1983149.5 3250959.7 2728308.8 1400436.4 2934655.2 1988776.4 1321863.5 2445529.3 2223174.6 2685525 1848723.1 2398780.2 820763 1659620.2 1300320.8 2573212.9 1728189 1921531 2678881.1 1275179.7 1429057.9 1051344.6 1364684.6 1439650.5 3076059.9 3033977.9 1947594.5 2189727.5 3109384 2152484.4 1548095.7 3098578.4 2077858.4 1445290.7 0 1147679.7 1539804.9 1580172.1 954518.7 2468212.8 2224326.4 1838023.7 1707080.7 2807015 3124916.3 1075210.8 4428805.1 1706902.4 1287742.4 1508447.3 1338936.1 1462735.7 1788924.4 2446443.7 2326353.5 3352988.5 847343.3 2514324.7 1136347 2536940.3 2037794.9 4065750.2 1588416.2 2424481.1 2787048.4 2788996.6 1700690.8 2292663.9 1220930.3 1443169 1366782.8 1409363 822941.8 2211214.3 1846134.2 1494585.3 1990372.3 1253153.8 1770017.1 1928144.5 2445637.9 1342245 1710332 2360109.7 2516766.6 2021455.1 1646646.1 2290063 1162198.2 1476629.1 2435077.5 1056666.3 2241501.5 1417979.9 1745464.3 1697832.4 3721691.1 2689494.6 1456187.3 1899058.9 1543897.1 1269332.4 1236938.4 2529155.1 2658590.7 2970404 1624646.7 1617743.5 2621044.5 1715327.3 2442896.3 2047457.3 2625027.7 2743423.9 2806409.3 3936644.6 1945719.9 2865093.9 1098953.4 2721872.4 1238343.3 2913400.5 2362952.9 2192237.8 2340043.6 1915133 1417346.5 2974844.1 1680119.9 1411360.7 3033917 750208 4161637.1 979508.6 1689604.8 2638746.2 1732559.5 885225.3 1716556.7 1686496.3 1303802.2 2033124.4 3688228.5 1046290 2933718.3 846518 1788634.3 1912751 2106778.9 1995964.6 1564649.3 2440404.7 2464012.2 1594064 2488953.7 2663257 1873434.6 3443612.4 1946351.7 2463511.5 2431207.9 698624 2950547.9 2867537.2 3206261.6 2300106.4 888553 1267184.3 1576496 1345469.8 3004768.6 2202521.3 1618198.4 713089.7 773472.3 2397718.5 2724694.4 1335159.4 1732494 3668737.7 2495369.5 2480750.3 2303783.1 2399428.8 3712541.4 2288548.7 1019196.6 2429846.2 935724.6 1631886.1 2037321.3 1806954.9 1102180.4 1568062.2 1300778.8 1119993.6 2544457.9 3079531.1 1943787 2839066 1811448.5 2081495.2 1729685.4 2314928.7 3474483.9 3040774 2057178.3 988592.8 3783280.7 1679671 1943847.2 1246219.4 2844219 1648695.7 1657377.1 3260659.3 1103538.9 203.0787_58.2 C02718;C06682;C06842;C07124;C08057;C09046 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Beclomethasone;Tamsulosin;Cycloserine;D-Cycloserine;Bleekerine 2M-H;2M-H;M-2H;M-2H;2M-H;M-2H Multiple NA;NA;NA;InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N;NA 203.0787 58.2 4;4;4;4;4;4 203.0827_25 43723578.3 52834696.5 48523543.6 50513337.6 88131822.1 75897389.7 66303205.5 85911189.3 74635132.1 56972723.1 69089827.1 67085532.4 73431676.3 80718268.9 66786555.3 68141949.1 82565051.9 108074182.1 82304499.1 78087582.2 50384219.7 78274468.2 63028412.5 72652163.3 74289475.9 50663015.9 51548065.8 68657213.2 82860608.2 70004271.2 88990887.1 93810705.3 58923074.1 46604607.9 82392941 51687444 79688581.3 70973100.5 98187252.9 91027804.5 51349631.9 65109940.8 72574479.9 73582067.9 61782225.2 74736690.9 83678745.4 92383973.8 50825721 48736511.3 61622745.3 59094038.3 48080232.8 44802495.9 75899858.7 64082751.4 78323319.9 81447380.5 68338296.5 68987841.9 98760574.5 96552170.9 59404044.6 77871401.9 95708776 77168982 89628735.2 65797963.1 70852763.5 72085720.4 99405346 72871995.9 52448894.8 73223266.7 43728773.6 50640126.5 58835191.7 57575225.9 66003429.2 80533674.9 56266775 79726317.3 70206582.5 56538284.5 81916509.2 91355879.5 79320328.6 57023988.5 81459035.2 65026956.8 93400026.1 55016855.1 91827525.4 71307462.8 66505430.9 61091899 61815260.9 48318065.2 51592051.5 57117984.6 61132009.2 52827767.2 53470337.6 59435153.5 59563981.9 58056984.1 100865103.2 75461266.1 66114649.8 72089832.6 74417657.9 64924573.1 80687682.9 74607272.4 67170938.3 72032676.3 74922357.5 80805291.3 75284435.6 68211108.9 84050832.3 86178935 92710161.8 57844185.7 72860125.2 69704090.3 71607634 81985089.7 67421584.8 81109628.2 71575278.2 69758722.9 91317870.4 88216140 74579330.7 62977641.3 95963999.4 34357192.7 72087513.2 64091847 82343573.7 72119055.1 82246709.7 72571862 88503887.3 65078120.2 52020969.4 54887076.9 55310289.2 61604175.3 57836457 54056888.8 68012123.2 68946405.6 43590078.9 84312147 70186975.1 74992812.6 73620474.8 92515409.3 69814718.6 97513874.1 62204812.8 63605917.2 91422909.2 56382183 50185279 67328483.8 59511653.4 68490942.9 59623929.7 65531922.2 69121729.3 55013920.1 50354389.4 80375221.1 60532389.4 80085114.4 61312912.2 73648062.4 58472386 65710051.4 67984538 69861050.8 104802817.9 83188711 82638058.7 67973801.9 66025726.1 95548887.4 82644977.5 72148955.5 84411390.6 118235866.9 74032995.9 67883189.3 55038517.9 36993226.5 61708188.3 66193362.8 59265104.5 58129456.4 91798116.6 61256216.4 69740660.3 88200393.2 53874709.6 76970745.6 74262556.4 46252707.3 57218610.6 51782500.6 75102763.1 97834986.1 82004812.7 65024768.7 69981597.8 57974899.9 55042846.8 72104666.6 70848059.8 65144542.8 54947384.9 52963899.3 63480639.6 97241482.3 82286552.8 77878908.4 69488807.6 81607109.3 67685902.2 81145795.8 55975168.4 70059877 37517057.3 72133472.2 64749702.4 89445507.3 52529323.3 85412998.6 77039177.5 116042038.6 80708013.1 58364447 57250988.9 76926337.9 58695561.5 203.0827_25 C00078;C00525;C00806;C07839;C10743;C10968;C14916 L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;D-Tryptophan;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Ethotoin;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;Idazoxan;Nirvanol M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N;InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N;NA;NA;NA 203.0827 25 2;2;2;2;2;2;2 203.0926_130.4 498833.5 663152.2 459260.4 416916.6 404629.7 369015 462100.2 313518.8 348743.9 502063.7 387937.5 412112.6 264866.6 367923 355479.6 562369.1 297853.1 623335.8 508343.1 458798.5 442239.7 813057.2 271010.6 778389.7 327335.6 576269.3 435548.6 388743.6 435742 348885.3 246963.3 736151.3 167414.2 395577.1 405203.9 326065.5 405634.2 388216.4 402605.5 151911.1 203051.2 759510.5 642208.7 353230.6 251731 389932.8 617932.7 455547.4 503665.5 465207.1 391493 454863.6 430341.1 325603.8 348490 802355.9 367773.7 367802.9 417300.3 323734.7 304285.6 550491 335706.5 330604.6 446438.2 431435.7 214535.1 423701.8 241407.1 219490.4 303652.9 592943.2 504273 636208 381097.4 425140.6 292844.3 475020.4 608310.1 499473.9 764696 311084.7 355254.5 297149.7 474374.2 700787.2 473114.1 607422.2 788267.4 567111.8 213534.1 235138 501559.3 140960 548188.5 447812.9 404476.9 445861.3 403824.1 600053.6 900583.6 490044.2 393921.2 326989.9 322392.2 244929.7 529401.3 593455.9 589221 485925.4 476654.6 192359.1 468054.5 466392.7 643583.8 309400.4 407378.3 643764.5 694689.5 570137.6 414416 312761 371991.1 349872.5 537261.8 483721.2 129131.6 458313.7 520367.6 160938.2 333449 206452.3 457006.2 400318.5 531204.8 435594.3 456170.2 636065.1 468000.2 385626.5 378683.1 420150.5 301959.5 604291.7 286157.5 379119.9 278403.1 443679.4 489337.8 505153.5 591377 349398.9 585571.8 313715.8 397370.9 574081.3 610775.2 448365.3 317036 289369.2 298618 243237 782003.7 263444.6 259956.7 457307.7 586432.9 583014.4 313709.6 610040.2 513729.6 213030.4 290341.6 629268 518280.4 453041.4 401256.4 305100.9 223898 302598 769415.9 351827.5 625071.8 485472.8 350594.2 741508.5 282611.7 321112.7 351264.9 324505.4 428786.1 451589.5 447905 256015.6 381636.1 429878.7 607937.2 465505.4 354548.7 491298.5 454265.7 381821.8 399428 326158.1 469591.9 548067.9 522934.4 242879.5 730867.7 225993.4 216233.4 548389.3 480294.9 529527 570668.4 221241.8 481775.9 377514.9 481183.9 439745.2 300872.1 322644.5 498976.5 203331 311147.3 750323.7 443942.8 326460.2 597771.2 373287.5 410354.9 708946.5 216270.3 365224.3 645006.8 298568.7 309878.4 303872.9 558940.2 400977.2 270696.6 627472.3 388885.8 818331.4 460672.9 278132.7 494748.2 203.0926_130.4 C04586;C04587 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate M-H;M-H Multiple NA;NA 203.0926 130.4 3;3 203.1038_37.1 0 4418410.2 4086827.2 4647210.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4786327.1 5507730.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3105034 3177622.5 6392446.8 6518641 7578597 7608595.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6509074.5 6875881.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3752060.3 4003187.1 5976056 6737657 6116299.4 4810662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3424702.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4034434.6 4922833.5 8501266 4901573.3 6208969.2 3196092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6397060.1 2980786.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4393121.5 3216529.5 6071880 6174297.3 5247576.9 4773312.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6855387.2 7034109.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3151503.1 2854063.1 3120110.7 0 203.1038_37.1 C03955;C04210;C07642 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine;Triethylenemelamine;Trisaziridinyltriazine;246-Tris(1-aziridinyl)-s-triazine M-H;M-H;M-H Multiple NA;NA;NA 203.1038 37.1 3;3;3 203.1078_67.2 2477177 535425.3 1752792.7 2248055.5 882157.2 0 0 0 0 603419 5133091.2 0 0 0 0 0 0 888330.1 935531.1 0 592332.5 0 0 1470139.4 357160.8 1583615.1 1600784.7 853019.6 0 4390780.7 841503.2 0 3110812.6 0 0 2528335.6 1261379.4 0 0 0 0 0 0 0 0 0 0 0 1537778.5 1323120.8 801095.2 0 1786875 1884202.5 0 0 0 0 0 0 0 2154865.6 0 0 0 1732940.1 0 0 0 0 1453413.3 0 0 0 1662796.2 1657058.7 0 2048339.7 0 0 803311.1 0 831165 0 0 1656276.3 0 771653.7 0 0 0 872444.5 0 0 0 0 0 1442036.6 1291180.4 2450961.2 1054384 1071170.8 1159437.8 0 1084928.3 907345 0 0 0 0 0 0 0 0 2553292.5 0 945988.3 1392653.2 0 0 0 1424964.6 0 1252445.7 0 1086303.6 1110044.9 0 1523967.9 0 0 0 0 0 0 0 0 0 0 0 0 535041.5 0 0 0 1177126.8 2314447.3 1460304.5 4699183.7 0 1305482.6 1018167.4 0 1588333.9 0 0 1085340.2 0 0 0 0 828096.2 1045113.7 0 3046621.1 0 0 605746 645318.5 0 0 0 0 1061115.4 1836417.5 1065009.6 1233809.9 0 0 0 0 0 0 0 0 0 3922579 0 0 0 0 0 0 0 4123183.3 0 1645492.7 1787016.1 0 0 0 0 0 0 0 0 0 0 0 14381763.4 122732 159766.2 0 0 4356966.6 0 0 0 0 0 0 0 0 0 0 0 0 3517884.5 0 0 0 0 0 0 0 0 0 0 18451598.1 0 0 0 0 477737 23617.7 0 0 203.1078_67.2 C10702;C16694 4-Hydroxy-3-prenylacetophenone;Plastoquinone-1 M-H;M-H Multiple InChIKey=QJAPFSSVKIZTMR-UHFFFAOYSA-N;NA 203.1078 67.2 3;3 203.1112_81.4 91740.5 704578.5 0 0 119134.5 157727.3 143222.9 153845.6 138286 173168.9 90360.4 146599.1 177422.4 0 197281.3 105035.3 122667.6 147661.8 0 127981.4 83156.4 164414.9 204335.2 205709.5 169345 0 0 0 141163.7 95923.8 81793.2 89641.7 106480.6 70751.5 104161.4 99982.2 166588.1 0 135657.9 200781.9 96191.6 179622 95783.8 90630.4 132497.6 152131.9 109588.7 98599.2 0 289669.3 1486979.7 0 0 0 105485.2 131678.3 0 0 22104.5 166777.4 70328.7 88352.5 14448.9 18471.5 72218.9 22827.1 8127.3 57447.2 39030.9 141986.2 202017.5 187796 281620.4 0 0 570454.2 218697.9 295626.3 712315.7 141028.6 672003.5 98763.4 222056.3 78482.3 28736.6 36035.3 40238 40955.8 165957.9 313791.9 0 295014.7 0 0 83149.1 36692.3 94084.7 0 0 961923.2 938057.1 0 939227.9 87275.8 191675.1 0 101067.6 0 162489 0 81018.1 76343.6 139027.2 140259.4 0 0 149854 45660.9 0 83966.5 0 157799.5 250956.3 0 0 0 132610.5 172107 0 0 95594.6 536421.2 115891.9 100137.4 94374.7 146736.1 99455.9 0 74387.1 152310.8 0 0 0 36691.6 0 0 0 0 0 383679.9 0 0 130860 0 201381.4 92526.9 128370.6 208122.8 129660.4 156444.4 91665.8 195093.5 0 106017 0 147551.7 142135.7 158581.6 117904.8 135121.8 83658.7 133472.9 145817.1 0 1429239.1 0 0 0 0 98514.3 113379.3 123460 0 0 140544.5 131191.6 0 190209.1 128052.3 134117.7 147100.1 120932.8 172482.5 75717.1 0 98534.6 0 0 0 952507.3 0 0 0 0 87678.3 0 90382.6 34371.8 0 0 106615.6 58496.1 279881.6 127689.5 96076.2 156766 0 0 115477.8 158168.4 101192.7 137810.1 0 0 0 404445.8 0 113373.4 62070 0 0 0 196535 59678.1 148016.8 0 0 336581.6 0 131803.8 42608.4 0 28508.7 0 0 0 482492.8 203.1112_81.4 - - - - - 203.1112 81.4 4 203.1289_121.6 1934681.2 582427.6 1127652.7 543113 338468.8 543984.7 412107.5 417978.9 414451.8 553203.9 516605.7 630655.1 421148.3 346274.1 343625.5 373445.7 533403 387916.4 693288.5 853291.7 861498 448147.7 364318.8 474538.8 449347.1 466788.9 577557.8 887485.3 531552.6 720274.7 385975.2 635098.5 981205.1 453667 522303.1 819681.2 454368 349947.7 359021.4 665951.2 486485.8 612373.7 625968 471150.8 632871.2 444047.2 495781.2 584276.3 587874.3 521121.2 603736.2 1162032.3 352479.1 419578.3 477179.3 308363.4 503269.2 720208.5 372269.2 324594.5 840602.9 378326 458675.9 371900.1 282598.5 678251.6 677250.1 602278.4 570256.1 425597.6 705413.8 846759.9 816593.7 350984.8 907569.1 573562.3 389853.9 272351.1 1184156.8 475746.2 645273 910077.1 636186.1 410031.6 419167.6 722692.3 372810.8 359069.5 480723.5 918789.4 591504.6 401451.3 329853.4 1104169.9 591334.7 507070.4 369581.5 470973.6 275717.4 1214695.8 1375214.7 351028.8 250095 676832.6 574304 390508 627842.3 436578.3 371407.5 1275596.6 477129.7 855386.3 675308.4 755308.7 507085.7 448532.8 637878.8 475448 730686.1 414026 427370.8 708994.1 603677.3 427388.8 885896 1071549.1 713088.8 614739.4 433394.3 315205.5 412859 846559.6 802232.7 387648.1 491508 416322.3 627896.9 818502 733913.5 174575.7 232634.3 408357.7 330046.6 451454.1 188293.5 738235 497140.5 528465.7 534611.6 493518.6 365011.6 609011.4 753210.6 439578.6 638598.1 352099.4 447481.9 592107 185444.9 742518 465278.8 432221.5 659344.3 382609 227399 501042.2 375209.7 632812.6 619128.4 700187.1 635250.8 621372.7 446575.9 331974.5 182632.3 852104.5 390402.2 331523.9 1034265 599750.9 448605.7 905967.6 370785.3 726457.3 442840.4 248873.5 725714.4 565387 897747.1 746956.6 617489.6 956949.8 1605710.1 837074.1 365513.8 743576.4 730737.6 451759.4 363197.9 78896.5 295612.5 514751.9 390048.4 144115.5 507190.2 191388.5 1086062.4 527399.1 897502 305106.4 546893 304206.9 525305.9 399604.1 762512.6 628544.3 767822.3 697701.6 838724.3 628110.5 870699.2 428522.2 303133.4 605628.4 946103.9 542505.2 408374 637864.5 433318.8 687964 499124.4 913663.3 660327.9 290080.4 681303 215914 431462.5 576090 1010767.4 679182.8 1071539.9 469212.8 413833.5 698129.4 638298 551600 1112174.3 203.1289_121.6 - - - - - 203.1289 121.6 4 203.1289_292.6 940492.5 993758.2 595044 365167.3 295397.3 397013.8 121002.2 519527.4 694693 524028.3 514282.7 455580.1 514045.6 436161.1 991187.2 998217.7 179439.4 547198.7 577009.1 293485.3 579476.8 1014924.1 218839 564017.1 772597.9 477500.4 261855 721465.3 425255 202062.4 650261.1 3524.3 1150819.2 1102661.3 47400.9 863776.8 268312.8 136600.6 485843.8 552719 384978.3 1254847.8 451431.3 217177.3 714325.8 468910.5 472930.8 524025.4 133235.8 331265.1 245193 176607.3 1025778.6 305960.4 961936.5 347808.7 577229 622494.9 243947.2 388694.8 441521.3 139335.1 486039.4 365124.3 590498.1 703865.2 884887.8 657083.3 391070.5 702414.5 344441.9 403431 560798.3 637590.1 1355021 466933.7 626275.3 1223672.5 173560.8 729563.4 147736.3 987251.9 705788.7 117663.4 528982.3 191085.7 209789.6 365506.6 269789.8 258667.1 551654 409711 310207.9 1377778.8 520785.4 421215.1 356279.8 358421.5 394623.3 313432.5 229487.1 317390.3 565321 1301240 304494.3 301164.1 995523.1 393814.7 871159.5 296681.5 596412.7 957125.4 198536.5 230192 316621.7 358906 1040386.7 471760.8 292131.7 339364.2 324640.6 409987.4 730702 309745.5 381986.3 1630339.1 939576.6 515099.7 575193.2 367197.7 242460 639821 259598.4 336841 375315.6 348976.3 327461.9 642220 627704.7 915776.8 561787 326623.9 624300.6 394678.8 531575.3 134597.2 410847 154270.8 352622.3 403012.2 323375.5 558340.8 502772.7 528118.7 281913.8 355101.2 211654.3 457577.4 392733.4 294272.1 208146 595776.5 461495.5 545513 409625.6 1346016.1 580792.2 286187 168625.1 332907.6 780500.9 324810.1 423031.9 224112.5 503365.2 849424.3 114208.9 409554.8 765527 1596695.5 787101.3 1062351.7 618154.6 369176 919082.3 464721.4 1296919.6 165824.5 351017.7 382666.4 687361.1 565835.6 593261.8 279972.3 1016863.9 339279.3 143804 252882.4 296205.9 313860.2 1038855.3 210454.7 147379.4 129042.3 222390.2 274573.6 192994.8 267895 319273.9 819021.3 736559.5 318304.2 799946 299205.3 243125.9 392306.8 875133.6 276168.7 323699.9 420691.2 863681.7 914499.4 369460.5 441444.2 964226.6 215086.8 580101.7 566972.4 504012.4 1216611.8 412728.1 315971.3 899651.6 1433437.9 406475.6 399165.5 166394.3 256921 384695 584234.9 309694.9 545594.6 1148158.7 354710.3 870054.1 450817.4 1096548.4 203.1289_292.6 - - - - - 203.1289 292.6 4 203.1805_176 53574.6 560505.9 202130.6 299949.6 276965.8 438840.1 359498.9 312014.4 92059.3 410130.4 679048 140135.1 38557 0 278597.7 31304.5 96543.4 181184.4 537377.7 345494.7 288806.7 83737.2 188115 543402.6 305052.3 545333.1 462382 180896.4 118256.6 687246.6 79759 310203 711235.4 142550.6 121534 327674.4 392874.9 85874.4 0 139018 0 83748 331983.2 271156.3 359273.5 194655.8 172190.7 187026.1 129435 190985.7 491899.7 566312 563773.7 420665.6 353106.2 226648.9 79160.7 221573.6 190061.6 118974 290971.5 371396.1 152351.8 206570.3 286592.6 258319.6 176983.4 172831.5 223353.1 315529 239531 172894.3 145383.9 115686.5 472454.1 490833.5 0 292339.2 260888.2 284817.8 299202.5 245243.7 202019.9 206304.2 0 113101.8 98876.7 1174935.8 193322.4 118577.6 0 156943.2 211987.1 0 181929.6 181087 366823.3 208967.1 326999.8 535667.4 379899.4 153272.4 461614.1 84051.9 424567.2 0 196836.3 36534.9 518786.4 268622.8 0 200970.4 326072.9 227273.8 699335.8 0 325507.7 183277.7 213452.9 0 0 194892.1 309187.7 500587.5 171802.3 359988.9 171073 65659.3 276207.3 30534 0 321382.8 110605.1 307219.7 54334.9 240422.8 260138.8 0 131142.8 241244.5 51028.8 291743.2 0 0 121691.9 362142.7 697540.9 560219.9 539338.7 622104.4 270488.7 155572.7 216350.8 171356.2 303232.9 231974.7 185247.7 0 456688.3 185907.1 279115.5 220599.4 428622.4 279764.4 568308 0 280773.7 422890.2 255221.7 865700.4 170122.8 121179.6 0 288150.7 192961 111822.2 305059.5 140047.8 454244.6 34346 70238.3 321099.5 79837.4 36013.5 76049.6 165706.3 327717.8 111874.1 87672.7 284290 0 380701.9 221479.6 141808.1 456769.2 232650.7 736719 426545.2 307660.3 826555.6 179193.3 382812.7 42440.3 112796.2 412677.9 249637.4 214898.2 303899.7 365072.4 283151.6 0 350332 64764.7 337189.5 454791.1 230177.3 747828 0 66306.3 185662.2 305338.9 223338.8 187317.9 196325.7 0 169448.6 227982.2 0 291081.5 0 141451.8 0 88779.9 390373 0 0 0 415813.3 179463 200178 0 124804.7 0 197557.6 214904.1 493271.7 292807.3 203.1805_176 C01841;C01860;C02004;C06394;C09625;C09629;C09630;C09635;C09637;C09639;C09647;C09648;C09665;C09666;C09672;C09684;C09691;C09699;C09718;C09723;C09740;C09749;C09750;C12142;C16028;C16141;C16142;C16269;C16775;C16776;C16814;C16815;C16829;C17065;C17088;C17094;C17120;C17277;C17505;C19619;C19708;C19734;C19735;C19736;C19737;C19738;C19740;C19741;C19742;C19747;C19748;C19749;C19751;C19752;C19753;C19754;C19908;C19973;C20159;C20161;C20162;C20163;C20173;C20174;C20175;C20177;C20178;C20179;C20180;C20182;C20272;C20273;C20274;C20275;C20476;C20477;C20478;C20480;C20486;C20724 Pentalenene;Trichodiene;Aristolochene;()-Aristolochene;delta-Cadinene;()-delta-Cadinene;beta-Cadinene;beta-Caryophyllene;Caryophyllene;(-)-beta-Caryophyllene;alpha-Cedrene;alpha-Chamigrene;beta-Chamigrene;(-)-beta-Chamigrene;alpha-Copaene;Copaene;(-)-alpha-Copaene;alpha-Cubebene;beta-Cubebene;alpha-Farnesene;(3E6E)-alpha-Farnesene;beta-Farnesene;(E)-beta-Farnesene;Germacrene B;(EE)-Germacrene B;(EE)-15-Dimethyl-8-(1-methylethylidene)-15-cyclodecadiene;Humulene;alpha-Humulene;Isocaryophyllene;Longifolene;beta-Santalene;(-)-beta-Santalene;beta-Selinene;Thujopsene;(-)-Thujopsene;alpha-Ylangene;Zingiberene;alpha-Zingiberene;Vetispiradiene;(-)-Vetispiradiene;(-)-Premnaspirodiene;Amorpha-411-diene;()-Germacrene A;()-(R)-Germacrene A;(-)-Germacrene D;()-epi-Isozizaene;beta-Bisabolene;beta-Sesquiphellandrene;(-)-beta-Sesquiphellandrene;gamma-Bisabolene;(Z)-gamma-Bisabolene;alpha-Cadinene;gamma-Humulene;Sesquicarene;alpha-Bergamotene;beta-Elemene;beta-Gurjunene;()-Valencene;Cyperene;(-)-Cyperene;()-Germacrene D;5-Epiaristolochene;()-5-Epiaristolochene;5-epi-Aristolochene;()-5-epi-Aristolochene;(-)-alpha-Gurjunene;(-)-endo-alpha-Bergamotene;()-alpha-Santalene;()-endo-beta-Bergamotene;(-)-gamma-Cadinene;()-alpha-Barbatene;()-Cubenene;()-delta-Selinene;Germacrene C;(E)-gamma-Bisabolene;(E)-alpha-Bisabolene;(S)-beta-Bisabolene;(S)-beta-Macrocarpene;cis-Muurola-35-diene;cis-Muurola-4(14)5-diene;()-beta-Chamigrene;()-beta-Caryophyllene;7-epi-alpha-Selinene;(-)-7-epi-alpha-Selinene;(2S4aR8aR)-4a8-Dimethyl-2-(prop-1-en-2-yl)-12344a568a-octahydronaphthalene;alpha-Guaiene;Viridiflorene;5-epi-alpha-Selinene;5beta-Eudesma-311-diene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(prop-1-en-2-yl)naphthalene;8a-epi-alpha-Selinene;(2R4aR8aS)-12344a568a-Octahydro-4a8-dimethyl-2-(1-methylethenyl)naphthalene;()-gamma-Cadinene;delta-Guaiene;alpha-Bulnesene;Bicyclogermacrene;7-epi-Sesquithujene;()-7-epi-Sesquithujene;Sesquithujene;()-Sesquithujene;gamma-Curcumene;(-)-alpha-Cuprenene;(-)-delta-Cadinene;(1R8aS)-47-Dimethyl-1-(propan-2-yl)-123568a-hexahydronaphthalene;alpha-Muurolene;()-alpha-Muurolene;gamma-Muurolene;()-gamma-Muurolene;beta-Copaene;()-Sativene;Delta6-Protoilludene;(4aS7aS7bR)-3667b-Tetramethyl-244a5677a7b-octahydro-1H-cyclobuta12-eindene;(-)-alpha-Isocomene;(1R3aS5aS8aR)-13a45a-Tetramethyl-1233a5a678-octahydrocyclopentacpentalene;(E)-2-epi-beta-Caryophyllene;2-epi-(E)-beta-Caryophyllene;Valerena-47(11)-diene;(4S7R7aR)-37-Dimethyl-4-(2-methylprop-1-en-1-yl)-245677a-hexahydro-1H-indene;7-Epizingiberene;(5R)-2-Methyl-5-(2R)-6-methylhept-5-en-2-ylcyclohexa-13-diene;()-Thujopsene M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUSA-N;InChIKey=USDOQCCMRDNVAH-UHFFFAOYNA-N;InChIKey=NPNUFJAVOOONJE-WDZFZDKYNA-N;InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N;NA;NA;NA;InChIKey=XUEHVOLRMXNRKQ-UHFFFAOYNA-N;NA;InChIKey=CXENHBSYCFFKJS-VDQVFBMKSA-N;NA;NA;InChIKey=FAMPSKZZVDUYOS-KXWHQPPKSA-N;NA;NA;InChIKey=PGBNIHXXFQBCPU-UHFFFAOYNA-N;InChIKey=YOVSPTNQHMDJAG-UHFFFAOYNA-N;NA;NA;InChIKey=KKOXKGNSUHTUBV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;InChIKey=PHWISBHSBNDZDX-UHFFFAOYNA-N;NA;InChIKey=QMAYBMKBYCGXDH-KKUMJFAQSA-N;NA;NA;NA;NA;NA;InChIKey=QEBNYNLSCGVZOH-UHFFFAOYNA-N;InChIKey=RTBLDXVIGWSICW-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=XBGUIVFBMBVUEG-PFONDFGASA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=WRHGORWNJGOVQY-KKUMJFAQSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 203.1805 176 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 203.7991_29.6 2133542.2 4475852.5 4661269.5 4086544.4 1751845.3 3895587 2405490.1 1342980.9 1930518.6 2211450.5 0 4322663.6 1909627.1 0 0 3569124.5 0 1782394.7 0 1160501.7 1605183.3 0 0 2397366 981544.1 3413404 2909069.7 0 0 0 936108.6 0 0 0 1755600.2 2908208.2 1948829.5 0 2510566.9 0 0 0 0 4728776 0 2147198 0 0 2713378.5 2590028 3851086.9 2861679.6 4937132.8 2025932.9 2073970.4 0 2124240.7 1387797.1 3234211.1 0 2504533.9 0 2256644.2 2873744.6 0 3236309.2 1461059.2 2943471.9 1825916.2 3850369.4 1935182.1 2049679.1 0 4647033.6 6206666.9 1771030.2 0 732374.2 1898501.2 1647750.8 3955683 1632024.4 3324966.8 2681833.4 2106077.6 1823220.8 2439050 2589622.9 2300481 2022836.6 0 2244786.4 2701316.4 0 3098899 1528233.7 3446859.3 3868382.6 2017835.6 1863793.5 2216120.2 1504216.6 1238425.2 2101807.2 2661438 2863518 2793343.6 3885334.7 0 2179985.2 4054541.7 2021946.5 3138679.2 1837461.8 2678091.9 0 1681108.4 3212819.3 2296778.5 3125096.2 2291861.6 4866071.3 1550572.3 2887042.3 2491499.8 1630648.6 0 0 2024772.2 1924333.3 2389854.1 2826000.8 1694095 2162572.2 2612557.6 2268986.5 4066230.4 3406008 1598389.3 871864.7 0 0 0 3088673.1 2833823.6 2393576.4 4649901 5130993 2653320 1730665.4 1116474.4 781925.1 2590955.3 1588806.7 3843447.2 1820466.5 1726380.9 2206694.2 2609655.1 1543387.7 1841124 2809727.7 2690017 2849066.1 4082987.5 3771744 2032055.6 3058250 2889749.2 1357623.8 3379401.5 3519149.7 0 1962114.4 2240458.3 0 2900918.2 3283739.7 3159160.7 2153933.3 4536043.3 3387392.3 0 3150811.8 2439904.8 2245782.8 4096310.9 1823905 4090486.3 2180332.1 3632578.2 0 921562.5 0 4293430.4 2978986.8 2200817.5 1405606.9 540742.4 6577219.2 2767509.6 2691336.9 2489817.1 2323328.9 2196187.8 2630906.4 2336843.9 2802518.1 2879585.9 2176235.7 1878517.7 4953133.4 1648019.7 0 3010086 0 2775934.9 0 0 0 2981332.1 1756341.5 2150672.5 5317540.5 4202443.6 2777361.1 1690595.3 2927511.7 0 2515562.3 0 1392903.7 638363 2038064.7 2339296.5 1441144.3 2117025.6 2469698.5 2314038.7 2214897.2 2294522.4 0 0 2223901.4 1982874.1 1714013 0 203.7991_29.6 - - - - - 203.7991 29.6 4 203.8898_30.6 12910267.7 4339366 6841348.4 8564815.1 12017160.2 8673096.6 16014520.5 12271006 13667369.8 12607543.9 15719005.6 11588947.4 15377637.4 15077138 16412566 16931869.8 11728459.4 13640344.5 13885610.9 15205670.3 15843041.7 12613420.1 16687419.7 14841224.7 15022685.2 8934312.2 7620502.7 12659657.2 9729817.9 15528568.1 12918022.4 14119361.7 16922210.2 14749214.9 14570626.4 14829294.1 15781103.5 13943283.7 13105787.5 16462661 17396845.8 15733637 17228280.2 12639949.8 12343399 12545134.2 12415440.2 13280636.1 8925838.8 8488276.9 3858293.6 5664392.4 4925292.8 4099831.9 14498899.7 16861749.3 13385336.8 13928090.5 13387003.7 13485636.1 12252435.5 15730785.8 13827128.9 13959142.7 11374780.2 13922035.5 13214148.3 13976114.5 11851420.3 13040639.4 14694272.7 14802102 15193699.5 15080792.6 5573968.1 7510121.4 15106946.6 12095324.1 14452727.5 13797341 14400584.1 13112097.1 11936342.3 15205291.2 14728800 14385040 16415318.1 15422955.2 14972724.9 14778405.1 14598448.8 15920959.5 14292728.7 15719251.3 15656491.9 14037135.9 13860309.6 10903232.6 7569206.2 3580841.2 4842250.3 7387066.5 7923739.7 13776760.6 10982125.3 13171108.2 12578728.4 14017422.9 14737752.4 12982760.4 13988419.7 13935820.4 13106937.7 14590006.9 12845033.5 12981190.3 14348220.3 14198064.9 13713621.7 16072422.9 14650119.6 12988699.2 15646229.6 8896727.8 14799064.8 14788897.7 11997645 14273210.9 16209565.6 12727837.6 14612998.8 14700021.1 14814002.6 15518551.7 15139432.7 15513659.8 14178546.5 7844838.2 14972000.8 13867222.3 15628334.5 15467353.6 14033215.5 14545054.3 15327849.4 15245133.5 4040343.2 3709652.3 4112834.1 3502521 3667319.8 8419338.7 14334884.2 13345276 13728890 17161989.3 14656873 13888514.4 13406265.5 10762836.7 14216493.4 14521777.9 15284172.4 16468480.3 17999637.6 12760121.4 14773173.1 13936944.5 15749325 13471085.8 14415475.9 14565064 13766799.5 7257919.3 8548533.8 15605291.5 15356182 13119569.5 13616127.7 13454136.3 15856682.9 14664453.2 15420394.2 14910463.3 12057152.7 13478065.7 13764400.4 14534388 12340662.1 14469477.3 13912656.4 15219370 13256149 10484122.6 15274612 15184076 10927572.3 8193763.8 3486785.7 3116862.4 7539790.6 9949399.5 17152104.9 15282837.6 13488999.5 14875131.5 15531432.6 11590221.1 12107668.5 13694497.8 12455108.1 14494023.1 13131450 13783062.9 11521360 13079456.3 12887091.4 14019783.6 13058592.6 16038071.8 15604790.4 14183544.6 4247014.4 3493815.3 14226539.2 13464208.4 14937791.8 12576078.7 14303911.6 13109018.9 14484495.9 14063741.4 14746804.2 15929880.5 0 15077903.1 14876523.9 13697529.7 15264403.4 15182684.6 15283782.4 15545969.6 16641723.3 11408251.5 9083786.6 6518922.9 16177365.7 203.8898_30.6 - - - - - 203.8898 30.6 4 203.9947_19.4 0 0 37730.4 0 354091.5 0 0 0 0 0 56092.4 98193.5 145235.7 0 0 475717.2 75259.6 152015.5 0 0 132732 112800.2 0 94886.9 42172.9 0 0 0 0 0 94018.3 112359.9 56987 0 0 61087 105299.7 0 75030.4 119279.2 0 0 51936.7 64544 128108.5 83016.8 75320.5 157167 43864.8 0 0 0 0 0 132149.2 113994.4 0 33120.7 0 0 215244.7 0 0 0 0 151191.6 0 40775.3 0 163836.8 155035.6 0 83528.9 0 0 0 0 134855.2 215455 0 155600.1 0 176025.5 0 0 0 89272 181082.4 90122.6 64372.4 0 149274 0 11117.4 0 46194.4 0 0 0 0 0 0 0 57047.4 79802.3 580139.6 82554.2 82059.4 268461.1 177689.9 148465.8 0 123134.2 143555.5 105435 187799.8 0 0 0 49037.7 72562.8 157692 75161.9 0 70544.5 0 0 91850.6 40975.8 111299.6 31198.7 0 127364.7 60830.4 51223.8 73795.2 73716.6 0 69055 54550.8 0 0 55462.2 0 193649.3 0 0 0 0 0 0 0 113997.1 58468.2 0 0 0 160546.3 0 0 60943.7 143250.7 0 58334.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99561.9 0 0 187793.2 0 0 0 116561.7 0 45379.2 0 228550.1 0 117466.8 86732 0 0 0 0 0 0 0 197159.6 53802.9 0 70320 0 89402.6 48836.4 48402 52389.8 84129.8 0 65242.2 64073 0 118410.6 71805.3 0 80353.9 69850.5 0 0 57062.4 0 89683.8 0 0 112305.5 169230.6 463752.3 0 0 0 0 210824.7 0 0 56815.4 0 0 395995.3 0 0 0 0 203.9947_19.4 C16511 L-Homocysteic acid;(2S)-2-Amino-4-sulfobutanoic acid M+Na-2H Unique InChIKey=VBOQYPQEPHKASR-VKHMYHEASA-N 203.9947 19.4 4 204.0027_24.6 6739429.9 11131073.9 7260514 7047932.2 9934601.9 2968574.8 3682171.1 5365850.9 1134127.1 4129967.7 15073092.8 3871190.6 5180836.5 4611766.4 3439865.6 1734476.6 5348352.3 10946737.6 10564790 3103832 4451015.1 5507670.7 3302188.1 18817735.1 3236293.2 7094240.7 7268552.5 9686148 5653244.7 15398914 6259423.2 5699928.9 14495042.2 4830228.3 9012908.6 13851554.3 9054040.9 1763712.1 6327477.6 5480455.7 0 1027330.7 1827038.4 1028988 2076366 5174970.4 3494999.9 5953624.1 6047690.8 5640272.2 9949654.3 9306377.8 6312829.8 6057588.1 5508320.2 5020648.2 2849079.8 1888144.1 4288505.1 7548239.3 5839301.2 26659344.3 5350852.7 7352630.5 6774870.7 5357807.4 4377654.4 5411143.7 6456863.4 5743544.9 21757324.8 2905524.2 4918131.1 1868389.1 6025982.9 6040290.8 3336742.1 5517840.6 6680501.9 4250612.4 10640672.2 4078299.1 9247378.5 4775936.4 4434241.8 1575965.6 4974250.6 10239550.8 3590162.3 5197500.6 5141264.6 7833304.2 5971027.3 4497087.6 4066045.9 4772590 4511068.5 7398891.7 6559278.6 9425533.8 11962777 5352680.1 6806595.5 6056357 4039456.6 5034616.2 14800995.9 7306291.9 4386805.1 5924323.5 2802863.4 6116671 1984820.5 2781868.1 14909172.2 0 9905529.9 15706427 8475647 2716142.5 2869458.3 16379643.8 5347386.4 7001708.1 6697525.9 5200119.7 4678376.1 4401789.3 10832067 3700269.6 2470034 11183989.3 3259029.2 3541196.8 0 9416151.2 12534045.9 8682757.7 1235706.2 4567650.5 2992285 2463807.1 2712808.1 0 4602381.4 6089741.2 7467156.2 7547361.8 9986477.7 9800168.1 6245955.3 4757553.1 2964520.5 5435424.1 1904735.6 1929248.2 1593756.1 4478652.6 4470326.6 3676783.5 3005431.2 2946898.4 6308158.2 3836610.6 6527610.6 13167878.3 2747822.2 8859084.4 6090189.1 1852574.7 4174288 18832383.1 4681770.7 7530033.3 5390556.3 5589438.1 8430472 4002905.3 6400365.8 5652624.9 7524913.8 9335123.2 8791134.5 4253368.7 6702867.9 5254873 4093102.7 25095768.9 8084307.3 2776561.8 2759529.1 5877803.4 4663936.9 7663937.4 4123358.1 4137398.8 6208511.1 9689473.3 11692739.6 15045229.9 8093839.6 8287751.8 5029950.2 5101574.7 7715263.4 5847099.6 4341823.4 4119087 4163475.9 14492317.7 4435011.5 6629465.5 7519381.4 996070.4 10718032.4 6687969 5331009.3 7074236 3151729 7676214.9 0 4306622.7 8188694.5 6858405.7 6432161.7 6053430.3 10303824.2 12771452 4806984.6 6423496.3 5527132.2 6469300.5 2711326.8 3914880.4 0 2000129.1 2929115.4 8469767.5 12737421.5 3938243.2 0 0 0 8245937.9 8477932 15343265.8 6990458.9 204.0027_24.6 C08065;C14713 Butoconazole;24-Dinitroaniline;1-Amino-24-dinitrobenzene M-2H;M+Na-2H Multiple InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N;NA 204.0027 24.6 4;4 204.0536_37.3 4290571.5 0 1191546.4 971705 5218434.4 2661372.9 2363612.1 1187917 1272459.5 0 1001461.8 754739.6 1876440 1388179.9 2872317.4 2635903.2 4225360.4 1231814.9 0 2705143.6 25764.1 2160009 3237749.6 84768.9 0 0 0 800924.7 2076085.1 759349.2 1742853.8 3821127.5 1477095 1802474.2 5760409.5 3992868.3 2305003.9 1305536.6 1903210 904919.5 3755488.2 2143581.2 1840723.8 3246199.9 1637564.3 5007433.8 2822284.6 4453536 1553523.9 0 1572576.9 0 0 0 1615629.8 3996957.3 2214529.5 3719150 2555295.6 2085615.5 4569911.6 0 3605676.8 1534586.2 4466636.8 1660911.7 2352353.3 3161268.4 3777767.3 5506632.9 754981.4 0 611186.4 875241.1 0 0 3127985.1 4882052.7 1993257.3 3341802.8 3107433.1 3543329.4 1582225.9 2847591.6 2055447.3 1659506.8 130843.4 2368940.6 2491606 703983.6 3029240.9 1907736.7 143816.2 643283.6 860199.9 1129070.6 2586066.8 0 0 0 0 0 0 0 4830408.4 1420611.6 1315739.8 2717241.6 3504417.8 1239749 2924543.9 0 0 1799196.6 46334.8 1748068 1464531.3 0 0 4214214.1 3588893.5 0 0 0 3258928.4 0 0 2606296.1 681815 1698410.7 0 0 0 2604353 1787811.2 0 0 79717.6 0 2231056.7 0 0 2317061.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2059123.8 0 0 0 0 0 1941756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1938383 0 0 0 0 0 0 0 0 1084176.4 0 0 0 4307019.1 962375.2 1948506.9 1508937.9 0 0 931270.6 1418091.4 0 0 2048376.4 0 5891141.3 0 0 0 0 0 0 2488605.7 0 2775777.6 0 849556.3 0 1040951.5 0 0 0 0 0 2608922.1 0 0 1128342.3 0 0 0 0 204.0536_37.3 C00248 Lipoamide;Thioctic acid amide M-H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 204.0536 37.3 3 204.0666_36.9 17724305 12970255.5 16804942.6 16977955.6 17829550.1 25666076.6 22748817.6 23827607.8 25354602.5 49918327.4 24655101 14010223.3 19827495.9 30821364.6 20593360.4 23605327.3 20657090.6 21984107.1 33030454.5 22527825.1 19036868.8 29151299.2 21620556.2 19146740.8 19530437.6 17344638.7 16664561.9 29862215.7 24993695.4 25089850.5 26286263.6 30715282 30972641.9 20700947.1 36967872.3 25031751.1 21179661.9 17743947.9 26569030.7 26032771.3 20651232.5 16971640.7 20029818 16724264.5 51201277.9 33400668.4 20798717.7 21934930.7 18093402.4 17621259.2 14708920.7 10811048.4 11963320.6 12306452.2 29946109.3 34887494.1 17663152.2 19689819.1 24910156.5 21099005.1 33447186.9 40030724.6 27381324 27541252.8 34857161.9 20939266.3 29578530.8 15622571.4 23985581.2 21773747.7 38802199.2 23066544.3 24874369.6 20903802.6 13171330.7 12864602.1 16050112.8 20503938.5 27162935.2 16543382.9 28883918.1 12161773.2 29724001 18538110.4 25182470.3 29375282.7 28506260.2 25363939.1 25396534.2 19324222.8 35543556.4 30883970.6 31776364.6 20110920.5 21043076 25577470.1 19168312.6 16900716.6 14162037.5 13131085.7 13481012.7 15332751.8 15687720.1 21267600 12393195.2 13502542.1 31969895.1 22689558.1 17078423 23719397.9 32684532.1 30238300 36194207.5 27939317 18955622.1 28123914.1 26430730.5 29217794.4 21670527 20325186.5 21173676.9 31582643.6 24869462.2 16734425.5 25252236.7 18886267.1 26891620.8 20435586.9 18345916.7 19027981.7 23718233.3 27905263.4 39799739 39582373.8 25402008.1 24226262.6 30175789.9 13772262.6 16495102.2 19491038.8 31895164.6 36510320.2 19188975.5 27094146.1 36118472.5 19478530.9 22181709.2 22440221.4 14964393.7 15416623.3 19948709.7 18093279.3 25340902.7 23086928.9 20502551.6 15014586.1 10584561.1 24396627.2 22283211.4 14291456.1 32212057.5 33792880.6 27307623.6 17761349.5 41016472.5 33711532.5 17539095.7 19666280.9 13028239 10904535.2 15029818.7 22880025.5 26865278.9 17377374.1 19248950.2 20059094.5 33381947.7 16614541.4 35444279.7 38110540.1 15115747.4 32220456.6 19343277.3 17528976.9 29256789.9 30048522.2 22729694.4 26737547 29705555.3 15967837 27813573.6 22568733.7 33179596.3 32588926.9 22819822.9 35031553.8 29656887.4 20080464.5 13143066 15664737.2 18054043.5 17872642.7 20426842.3 33443864.7 28328197.1 22868689.4 21424716.8 23312938.1 23945663.8 15684878.2 21821907 22429904.7 28688075.6 42538585.1 22497739.3 12740049.7 29831102 17800072.7 25164020.1 31626663.9 15815600.5 21372754.2 15823143.5 16098572.6 33132093.9 27813911.7 24420758.2 23441707.2 22077030.4 17667618.1 18799082.2 21105798.6 28914935.7 21280335.3 22836940.6 12246797.8 27350513.9 27281743.1 18566148.3 26338545.9 26404395.7 55991655.3 14053911 20465172.3 20393739.8 18693970.3 27265960.6 204.0666_36.9 C02043;C05660;C09961;C10741 Indolelactate;5-Methoxyindoleacetate;5-Methoxyindoleacetic acid;Gentianamine;Swietenidin B M-H;M-H;M-H;M-H Multiple InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N;InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N;NA;NA 204.0666 36.9 2;2;2;2 204.0818_38.2 0 0 3172032 2990331.8 0 0 1660715.3 0 9357723.3 0 0 12740478.1 0 0 6188323.6 0 0 0 8718637.2 1792887.1 499427.9 0 1538787.1 0 0 3688601.3 3519096.9 6850071 0 0 0 0 0 0 0 0 0 0 0 0 7749811 15385241.2 5832355.8 1324030.9 2023337.8 0 0 0 3064139 3384426.7 0 0 0 0 0 0 0 0 0 1071594.5 0 0 0 0 0 0 0 0 0 0 0 0 4904945.6 18490675.3 1420575.3 0 0 5012517.9 0 0 0 0 0 515055.3 0 0 0 0 659766.2 0 0 0 0 18876581.8 627355.4 0 3160973.5 2688548.2 1553755.2 0 0 4542713.9 2956122.8 10628854.7 0 0 0 0 0 2598570 2700475.3 0 0 0 0 1520895.3 14883176.5 0 0 2185717.6 10408334 0 0 3830371 8468889.2 0 0 956338.5 0 0 3951331.8 0 4054030.9 2105959.6 3565267.7 0 0 3796027.6 0 0 0 0 9994875.8 3161714.9 0 0 4292555.7 4225374.1 0 0 408150.1 1036017 0 0 34790075.7 0 0 0 0 16886510.8 0 0 549423.6 0 0 0 30046455 0 0 0 0 4057105.7 0 74990.3 976385.7 0 811841.7 19580627.9 0 0 0 0 0 0 0 0 0 5196078.8 0 0 0 0 0 0 0 0 1569665.5 638595.5 0 0 878616.5 720662.3 232993.9 0 0 192371.9 0 0 0 0 0 0 32300435.6 0 8120272.3 0 0 0 563145.1 0 0 0 0 1038143.2 0 0 0 9200255 0 0 0 163280.3 0 0 0 0 32716353 1372479.8 0 0 0 0 0 933154.7 951434.7 0 0 204.0818_38.2 C02778;C08093 2-Acetamidofluorene;N-2-Fluorenylacetamide;Oseltamivir phosphate M-H2O-H;M-2H Multiple NA;NA 204.0818 38.2 4;4 204.0859_25.3 4216634 4753247.4 5351363.8 5737892.9 8008869.5 7357632.6 5924794.6 8223393.1 7398480.1 4728748.4 6372870.1 6259462 6382726.1 7837313.3 6780081.3 7356906.3 7605599.6 10963052.4 8401664.7 7587533.8 5077365.8 7362639.7 6066239.9 7026674.5 6439034.4 5176533.8 5147493.7 7174716.4 7911222.3 8722693.2 8406508.8 8559275.1 5418097.1 4553815.6 13444580 4594475.5 7773283.8 7645632.9 9382700.6 8928728.7 4645759.6 5918993.3 6733768.2 6916205.4 6200606.3 7150843.4 8416915.3 9623296.1 5293639.2 4960008 6203225.1 6367730.3 5310187.7 4813809.5 7123687.6 5302529.1 7357931.4 8942367.3 7396336.6 6568448.5 10970052.4 9475807 4479321.9 7679439.4 9025987.2 8051398 9186259.4 6408008.3 6838335.5 6530841.6 11297658.7 7216907.1 4954390.5 8874922.3 4701133.3 4863983.1 5477228.2 6129611 6341878.7 7509583.2 5428975.6 7255756.8 7240484.2 5032884.2 7885092.2 9455273.5 8315231.4 4818238.8 7856715.3 5896560.9 9011298 5559523.1 9318564.1 6288582.9 6638729.3 5954638.1 5297534.5 4353120.7 4830046.3 6094403.4 6351422.1 4880399.4 4964905.2 5771671.4 5537439.2 5714273.2 10001187.3 7473400.8 5709185.4 7014255.8 6991188.8 6175428.5 11084269.6 8192150.3 6444165.7 6645554.4 8382599 7409208.6 6973917.1 6621613.6 8102746.5 8653177.5 8931299.2 5503340 7135598.3 6559006.6 10779779.5 7935221.5 6407171 7683492.8 6709788.9 6291895.6 9480856 8721596.6 6411907.7 5947011.8 9832514.7 4517355.9 7120675 8146657.3 7249401.6 6898986.3 7961726.3 7539979.8 8510962 6197736.6 4484323.2 4463489.6 5224515.1 5952282.6 4972096.7 4849000.3 6653143.1 6159372.5 6153482.7 8636265.6 6525564 8345877.2 6816583.9 9633430.7 7081506.8 9918834.6 5658526.7 5299348.9 8751269.9 7659560.9 6702590.9 6277239.1 5046105.5 7660230.4 5512630.1 5630865.6 6442594.1 5418311.7 4478455.9 8331225 7368789 7723510.3 6139059.2 6356479.1 5917405.6 6023242.6 7503498.9 6146107.1 11171430.5 7637216.7 8350296 5543634.7 5978921.7 10418358.5 7944048.7 6880483.4 7898516.6 13122605.9 6490117.6 6059633.4 4725896.1 4785593.3 5672358.4 7236192.8 5903255.1 5694555.9 8701745.7 5555690.6 6549545 8514133.9 5188510.3 8228314.7 6947408.8 4066210.6 5480188 4959654.6 9551237.3 10276405 7705969.7 6318874.4 6804736.7 6161747.8 4686894.7 6496951.8 7022967 6352329.3 5996571.7 4605920.6 6254041.2 10337821.1 7862023.8 7364087.4 6531098.5 7746953.9 6197371.6 8275068 5495614.9 6208037.3 3910447.1 6994158.9 6856341 8309427.5 4020890.3 8323787.3 7853385.4 12515825.5 7683409.3 5791858.7 6205077.4 8375916 5830248.5 204.0859_25.3 C00078;C00525;C00806;C07839;C10743;C10968;C14916 L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;D-Tryptophan;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Ethotoin;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;Idazoxan;Nirvanol M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N;InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N;NA;NA;NA 204.0859 25.3 2;2;2;2;2;2;2 204.1394_183.5 0 0 0 0 0 0 0 0 366609.7 0 0 0 0 0 0 0 0 267519.8 503742.5 0 436226.2 0 0 0 168656 0 0 0 0 299250.2 290224.9 0 644125.5 0 0 0 174995.1 0 0 0 220413.7 0 0 228311.3 0 0 1272118 0 0 0 0 0 0 0 863860.2 341254.6 0 0 0 0 156271.8 0 0 0 0 614176 0 0 0 0 0 0 0 157566.9 0 0 0 0 0 0 0 138027.9 390644.5 0 0 0 705027.1 0 0 205629 0 281148.6 0 0 0 0 0 0 0 0 0 0 0 0 628200.8 0 0 0 490351.9 0 0 266206.8 0 0 0 0 581354.5 0 44067.2 787254.5 0 0 0 0 581123.8 120338.3 291049.4 0 0 0 0 0 275377.1 531749.2 0 0 0 0 362554.6 260851.9 0 0 0 0 0 107226.6 0 0 0 0 0 0 167524.1 0 0 168528.7 1079864.9 163834.5 0 0 0 493293.9 0 888105.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533485.6 0 0 0 0 294438.9 0 0 0 399921 0 168868.3 0 0 173072.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292628.5 0 0 0 764433.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379170.7 0 0 0 0 0 0 134873.4 0 0 0 0 0 0 0 0 204.1394_183.5 C06954;C19134 Diethylpropion;Amfepramone;Heptopargil M-H;M-H Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA 204.1394 183.5 3;3 204.7915_29.5 5373354.8 1854184.1 1709401.4 1903817.7 6916488.2 2090463.8 3441406 4167533.5 3605648.4 5222072 3025026.2 3289471.8 4067649.3 2761184.6 3885628.5 2560423.3 4283330.6 4036879.5 2933045.9 4024972.7 3743905.5 4560009.9 2408180.2 3138608.5 3512392 1090106.9 1121819.8 2493986.3 5441187.8 3053497.5 3626317.2 3698160.1 3117147 4017566.6 2324916.8 2974538.1 2955491.5 3266085 3362933 4522796.8 2216932 3142451.6 3678731.3 3907168 4891870.9 2995186 2322533.3 4609472.6 2382970.8 927204.2 1142392.9 0 0 0 2426871.4 3292981.5 2607520.6 3156943 3625085.6 3225205.9 3027565.6 3228616.8 3435774.7 2745225 3179254 2546978.8 3598943.6 2929335.1 3856985.4 4306039 2832342.2 9658485.5 2777217.8 3107296.1 0 0 6679515.2 2505966.7 2602220.4 3224730.9 2572906.3 3920205.8 4017625.2 3089587.3 2555775.5 3280472.7 2712887.8 3702990.3 2810292.1 3548470.3 4158913.5 2309693.7 3381748.7 3190457.6 2387776 3152582.5 4260153.1 0 0 0 0 0 0 3151332.1 2601276.1 2588614.3 3624881.2 4773647.2 2475342.9 5104648.9 4458188.2 4022176.2 4391437 3361029.8 3326156.8 3246060.2 3056166.2 3533825.3 3857882.5 2746987.4 4806507 3367186.6 2785990.6 0 2680694.1 4539567.5 1710404.9 3324118.6 2939780.2 3717168.6 2895699.7 2981857.3 2993512.1 3117560 2783729.7 3078373.6 3208667.9 2231303.6 2130065.9 2955540.2 2823671.2 2846648.1 4390691.4 2923591.4 2683727.9 3715107.5 933898.1 9061562.7 0 0 974810.1 1369244.9 2687667.7 2711276.7 2270192.4 2285480.7 2699392.8 3874743.4 3458542.4 3235940.3 3839745.6 3460685 2814108.9 3099627.8 2979034 2519209.1 2102303.9 4194089.4 3500692.8 3224002.2 3589757 3008310 2768953.8 2317031 1410689.5 2646246.2 3607688.3 3857154.6 5471991.6 3731900 5297465.8 2657177.9 3810365 2203125.5 5486149.7 2897051.3 5450069.9 2551914.6 6250242.2 2604554.9 2767850.2 3142415.8 2427996.7 4584573.2 4662623 3191944.7 5758700.1 1431829.6 0 0 0 0 2843807.1 2949611 2214798.5 4304673 3388303.3 3548611.1 1794083.2 2280979.3 3221154.8 3209200.3 3548537.2 3790112.1 2563180.3 3439868.4 2266027.6 1996751.4 3290491 2056375.9 3625223.9 3993600.6 0 0 3450224.7 3240258.5 2161561.4 3748041.4 2747081.2 6708367.7 1668066.9 6903318.1 3249562.5 3299751.1 1567840.9 2688405.9 4752441.9 2529752.1 3283568.6 3413013.7 2329773.6 3498530.3 2712364.7 0 5522021.5 5118311.2 2399608.3 204.7915_29.5 - - - - - 204.7915 29.5 4 204.8254_28.7 3698238 7872186.3 9935231.3 10619033.3 2322412.9 2641521.8 2378581.5 2251514.7 2025748 2103522.1 2268273.9 2140131.2 2101370.6 2179099.5 2209487.2 2293937.3 2495373.5 1968110.8 1841254.5 2029321.9 1714930.4 1864932 2463473.2 2050571.8 2005095.2 10644799.3 10612663.8 1744802.4 1630664.3 2196847 1956455.7 2077549.2 2253374.3 2311896.3 1692331.3 2505258.4 2507017.7 2597934.4 2587520.6 1942381.7 2387376.5 2009257.9 2268385.4 2049654 1922381.3 1948969 2478224.1 2131394.7 7926571 7975196.7 5932865.1 6783865.9 5659017.5 5154758.9 2628622.5 2423074.4 2394704.5 1952502.9 1699588.7 2051960.1 1768844.4 2071592.5 1699157.9 3301686.6 1440355.3 2100635.6 1884735.6 2373212.1 1570486.7 1643171 2145920.6 2562548.9 2512347.6 2056964.8 8047267.2 6706469.8 2550331.8 1719408.7 2094601.8 1926342.4 2584834.2 1426947.2 2397776.6 2709753.2 2393073.1 2015339.8 2093925.2 2531925.2 1996645.1 2112386.1 3236672.3 2235861.4 2122335.3 2429699.2 2919826.7 2349883.3 2239309.3 13446210.8 11219405.2 9129287.8 9021267.9 10173789.1 12133033.1 2576124.2 2312536.8 2569776.7 2119742.6 1938679.5 3346835.7 2678300.7 1923493.5 2225569.1 1742289 3117679.6 2218052.1 2374596.9 2448445.5 2668916.9 2450774.8 2311078.3 2996703.1 2178348.8 3143760.1 11876836.7 2438296.3 2221309.2 3294623.9 2468744.6 2224022.1 2665471.8 2476729.4 2318062.5 1833175.1 1878149 2197697.3 1962369 2021835 2467496.1 2573738 1949396.1 1764309.9 2548313.2 2137097.8 1939836.4 2174959.7 1729193.7 7236664.7 7500672.1 3470291.9 8155697.6 11536288.9 7329189.1 2409969.5 3553092.8 2874883.6 3265587.7 3725190 2756540 2389455 3121887.9 2534122.2 2561746.9 2593705.2 2468919.2 1694457.4 1438637 2278291.9 2774930.3 2110970.8 2250826.7 1992817.4 2481619.1 2777158.5 6975532.4 7826062.7 2237582.2 2164043.6 1863604.3 1776210.9 1720912.8 2024872.6 1765435.1 2181924 1902667.1 2143958.2 1626307.5 1651248 1843411.3 1058343.1 1796544.1 1976603.3 2177637.2 1597600.2 1359275.8 1435964.1 1720110.3 8767823 8971002.2 7703581.5 8453415.1 10002214.2 9798728.5 1938580.5 3396713 1637881.9 1700326.4 2333201.9 1581528.2 2648184 1632631.4 957166.5 1160792.7 2417658.8 3782715 2066445.1 1047245.4 1457666.8 1844536 1679734 1334388.7 3142657.8 1440091.6 7290229.9 8085512.4 1278611.1 1518655.5 3919517.2 665572.4 2321694.3 1002375.9 2641092.4 0 1343188.8 1633497.9 0 1491331.8 1502745.8 2922961 8679093.4 5717879.7 3609564.1 3285404.5 2688414 5228514.8 5352867 5122629.6 1763134.4 204.8254_28.7 - - - - - 204.8254 28.7 4 204.9052_46.5 0 0 0 0 1034157.7 576235.4 0 737600 2100222.3 0 0 396350.9 227643.3 376470.9 256654.7 421662.6 917225.4 711723.3 0 556562.5 228175.1 865129.5 240076.8 1896517.6 665792 0 0 0 827866.4 0 565453.6 338494.3 0 744651.4 753131.7 0 0 1129598 844162.8 439156.9 536256.5 313871.2 807869.3 540128.9 957736.2 673022.7 548643.2 407661 0 0 0 0 0 0 140636.2 640617.6 471250.1 444486.6 1099149 181935 924442 213213.2 731589.2 674485 1104701.4 249968.2 957815.5 975113.3 1409670.7 1003058.2 0 639985.1 567327.9 2077117.6 0 0 1134412.7 1499130.4 752939 769094 799706.9 1210946.1 322064 557946.9 261606.9 1065197 205097.7 332466.7 121317.6 145646.2 1062609.8 0 342111.7 1392278.3 812560.8 394762.3 933662.8 202989 0 0 0 0 0 768007.9 763380.9 265062.3 574376.3 700932 919683.1 573790.7 1072993.4 631584.3 1175637.9 609593.9 389551.8 690863.6 0 744232.8 696182.9 722210.7 0 529783.6 341156.6 0 772631.8 986570.7 475241.1 253376.7 0 462604.9 489961.7 0 376868.5 318856 471544.9 951940.2 635543.1 491811.7 810679 805417.4 292845.6 902466.6 798578.9 373684 797873.7 3559368.2 706847.3 472827.7 0 0 391454.4 0 0 0 500726.3 458489.3 532924.4 0 475495.3 565716.9 891125.6 645310.4 0 459900.1 0 693979.1 430272.4 484512.5 455254.2 769571.6 515923.1 456846.5 518788.2 0 0 0 1171179.2 942886.9 711571.7 610282 398899.5 881089.2 617852.4 730924.3 578524.3 595268.9 571524.7 476837.1 841068.1 593562 659940.4 572677.4 0 718094 794270.4 650974.1 3649709 0 0 0 0 0 1025603.3 0 441043.4 0 821231.3 6750.4 743798.1 0 438491.3 1102165.3 1228590.1 1641699.4 659802.9 617654.5 360891.7 431873.1 595914.6 568857.1 1722956.6 811711.9 0 0 0 536448.8 1248450.3 806392 13533.2 155810.7 427976.6 632829.9 783712.1 311871 0 369540.1 119172.2 637391.3 625785.9 543861.4 1120028.4 1494744.7 1025860.2 0 0 0 261536.6 204.9052_46.5 - - - - - 204.9052 46.5 4 204.9133_131.6 3761761.1 15665634 4866926.4 4927957.1 1918391.6 3449043.8 3064667.4 4602093.3 5624984.7 5291994 4619726.5 6617679.3 4831888.4 4375632.3 3135521.4 2929592.9 1225515.7 4146872.1 5095842.3 4556240.5 4959899.7 4384067.5 2926151.2 4446316.6 4630288.9 10261927.2 7089045.5 7215941.9 7193088.2 3044825.6 7103099 7258776.6 7567865.8 5192221.4 4791421.9 5302319.6 4634519.1 1994998.6 6617885.3 3180269.1 2524009.5 2146867.6 3345622.2 2119281.1 3869669.3 4018905.9 4463179.1 4031116.7 7962337.6 6850513.7 8643390.9 11755937.6 5284090.7 7488301.2 3038113.7 4053997.7 4394876.4 2863465.4 2593043.5 4633876.3 6242704.2 2423759 4511879.3 5607032.7 2739176.3 5708347.9 4662162.6 4021709 4803086.4 2257944.3 2641240.4 4914736.3 4876771.2 3920728.9 7340914.2 7705084.7 3411022.9 3621028.3 5030513.7 2945098.7 4042580.2 4425178 1646667.2 5365006.9 3260943.4 5649660.7 3425486.4 2342585.5 3433666.1 6825083.8 1965623.1 4701076.9 10577821.1 3644151 4429243.5 5835285.5 4900778.8 10028700.9 10626817.5 9018399.4 12764007.7 9544642.2 9383590.2 4065894.5 5514008.3 2605200.4 2569231.3 6370699 5303504.5 3903537.8 4446275.5 4743298.2 3188964.4 5035361.5 6205381.3 3779969.5 4964431.4 3461828.6 4397211.5 3134443.3 4918991.8 4280569.1 1786716.4 11514664.2 2783556.3 3549457.6 3780872.9 4441345.6 3991825.6 4452898 5788237.3 2431193.3 4240334.2 6434981.7 4037809.4 3871952.5 5157686.7 2324300.6 5030615.5 5081244.6 3353519.7 3352443.6 5405920.4 1928054.4 5498037.8 3387079.1 10141046.2 7904565 8197122.4 14430327.1 6953592.9 7567753.1 5643494.2 4672005 2213775.6 5017220.8 5299471.9 6399748.1 5718628.6 3041147.3 5320894.2 1774422.9 6358375.5 3078434.1 6046135.1 4201818.4 4799590.6 4956689.3 4845968.9 2220706 3554925 3980530.5 2435145.2 7343992.5 8460249.8 4188692.3 3791287 2931522.1 3998189.4 5196392.2 5337868.9 6011714.4 4872892.7 2696938.3 5268563 3585812.2 4132355.4 3213664.2 1901549 4546639.7 2348868.3 4740714.8 3745224.7 5195805.5 3825163 4618368.6 6348279 6518714.7 14049292.9 13607708.7 9891555.5 7465514 5261478.4 4379574.9 5116734.7 3190015.6 4901048.4 3743549.9 3301502.2 2878347.4 3532301.5 2864507.2 3991131.7 3491022.7 3483682.1 3473090.7 2773123.5 3865861.4 5111864.9 4514968.6 3688056.7 3262112.7 5774644.2 7556485.5 2917754.3 5026221.1 4728797.9 4836655.3 5068786 5266019.1 3294887.1 8942305 3637088.9 5669411.6 3724161.3 3164187.2 3250527.8 4544887 4859919.5 4304643.8 5754634 4559836 1949529.8 6612322.5 6532199 14084972.9 4705394.4 204.9133_131.6 - - - - - 204.9133 131.6 4 204.9256_23.4 1229919 258420.2 294672.1 310113.4 1142100.8 291281.3 1243801.6 324851.3 346869.2 332595.2 1249614.2 356596.5 1649744.3 287562.7 1183764.9 3456198.1 348313.7 335045.1 1558893.2 1365742.3 1609528.7 1388565.4 4118902.3 317339.4 1955983 300731.4 273144.3 1285438.4 362503.3 2530164 344652.5 1333449.6 2980450.2 1187102.7 345570.4 1339701.3 2684050.9 1310053.3 1929420.1 2659229.7 3751907.6 2327961.8 2125148.5 352296.9 306979.8 294544.9 314629.1 288189.7 324159.5 301538.2 221683.6 0 0 0 2068360.9 3414563.2 550270.7 468427.6 492575.3 442045 481580.5 459835.8 517036.2 490214.6 462661.8 466244.4 483967.5 583380.6 535790 497771.4 512526.8 490879.9 3402073.5 502230.2 0 0 527187.2 533042 509991.4 497765.9 505788.1 514353 1793932.3 2459695 1998125.3 537912.3 3274502.8 468099.6 1704990.6 1755444.5 456284.5 1719342.8 1821776.3 563795.5 1870631.5 516808.7 3202439.3 1270742.4 2398224.2 0 0 1970161 2830054.2 1136626.6 72205 34170.5 1083049.5 61181 91820.8 27193 87721.8 1250218 59940.2 1273668.4 31336.6 1323262.1 1847029.9 43677.8 1001061.7 3195560.2 939014.5 300951 2219180.9 1842951.2 1262815.3 987841.3 1901708 83930.4 1188121.9 1282520.4 2484873.7 1182843.4 904180.8 1309117.8 2446158.4 103751.1 113080.3 0 1151993.2 3780008.4 103603.3 2136897.5 1905956 2532008.4 81364.2 397047.6 0 0 0 307263.1 321270.5 1582677.1 1212556 1076643.5 5743819.3 2231308.5 1421122 1107857.4 2339780.9 606010.3 2161610.6 599512.2 1479655.7 2252479 1326243 0 3661139.4 481778.3 0 1513852.2 1176713.5 1312518.8 1328225.8 0 414495.4 2303090.1 1998325.6 730670.8 1274599.5 1153640.5 1966099.8 421583.1 1190258.7 1513161.3 449460.6 623204 0 423990.3 0 2532726 1218821.7 555711 1321933.6 561463.5 1350816.4 1858133.1 459339.8 452221.1 0 290741.6 748092.7 1243767 2897803.1 5245747.5 987757.8 3020091.7 1704970.2 436166.6 959529 1208120.7 379293.5 385340.3 1554130.1 398851.9 410577.6 898585.2 373867.8 950621.4 405860 427146.5 1009546.7 1582399 0 2788731.2 4466912.4 408283.3 1879280.8 397690.2 1044909.1 400607.5 434931.4 1091863.5 397770.7 2323708.1 0 1062438.7 403991.6 402277.2 962332.1 1373941 457440.6 1588446.5 1970568 359032.7 385286.4 349225.8 994629.6 204.9256_23.4 - - - - - 204.9256 23.4 4 204.9444_31.2 17608374.4 30132331 12788474 14103885.9 7324418.5 8253990.2 12351510.2 8910177.4 10840448.4 13177479.8 4806049.9 25795998.3 8302569.9 21131771.1 6408506.1 6899266.8 55374486.3 9941745.7 17506108.3 9776779.8 15799437.9 6886337.5 9463795.5 13874991.5 16779571.9 14825781.6 13623288.2 10859541.7 8258089.1 5346800.7 61086498 10262958.6 3452374.2 9205693.4 31751928.2 2055998.7 14023911.1 13720777.8 7507271.7 8889353.4 8709371.7 28069021.6 6208638.7 7392537.7 6759833.5 4576952.7 7969565.8 7323496.6 12935972.2 12528593 26858474.4 43670749.7 20230188.5 17471035.9 8280687.3 10682811.7 6766062 6378986 6756349.2 9472490.1 11080443.8 15762848.3 11054287.7 7094919.8 8804370.5 6163100 9204069.4 6143291.9 9957008.3 9461526.4 14117154.5 5979433.4 7145016.6 9931414.4 16795617.9 17872019.5 5929991.7 7911780.4 12201634.5 53699616.9 13603931 54852672 13483899.2 9641815.5 22489860.4 5675127.5 22876289.6 8118215.8 12912817 0 15133322.2 15896170.9 11811013.5 1883594.8 8034330.5 8661851.9 13970916.5 14135193.6 14753515.1 32289554.2 32584082.4 12658066.5 12951845.2 2133582.9 8022849.1 8291584.3 15879321.4 11421512 6328598.2 18292303.2 14248819.2 8807614.4 16305374.8 10464973.1 5302343.4 9207719.1 5397568.9 4009955.4 8186182.8 43565387.1 17422786.9 4857313.1 12201472.4 13128992.7 8065311.4 9435747.8 12323063.8 10449432.3 4419001.7 15137722.3 36937814.7 6229953.6 8096251.2 9440581.6 35492504.8 5245158.2 12686924.6 4275593.3 43571232.5 4295591.8 7248766.7 10776571.2 18087220.1 6770079.8 9783290.7 17217788.6 21919561.1 26001747.1 49646735.3 35006244.9 19123407 11914756.9 17851757.5 1819487.2 10748557.8 16629451.5 394727 38189468.2 33370797.4 3256419.5 12306093.5 14858360.7 662631.3 12924139.7 16131119.6 6783338.6 5547559.5 7888907.1 4030970 2510231.8 11863558.4 7380598.7 10590098.7 24194798.7 12782619.9 26032601.1 8011575.7 7201404.7 9083459.1 6568500.7 9185409 2466081.6 8174697.3 24749635.9 7110928.2 21941110.3 9352763.6 17744834.9 9018552 18001879.7 10210247.2 21121613 20227773.2 12636984.4 8357790.2 0 33748899 21070724 42220761.8 19767837.3 10738605.3 10778520 7112448.1 64869153.5 4224958.6 7059581.9 9237755.8 12818193.6 10464355 12189610.7 9813785 8516707.1 7406683 10243439.8 27839472.6 7425266.4 11807115.6 8956765.3 6138882.2 7163139.7 22753212.7 10139718.8 11197578 10741990.7 61401368 15061457.8 12691288.3 30705449.6 4996518.2 21632945.6 9894572.9 21063892.3 5257608.2 5813420.9 8124233.4 7687806.4 8160135.6 16269744.9 14400801.2 11906750.8 9706121.7 10440529 21635379.9 10334413.8 10497778.4 17898819 12259136.2 204.9444_31.2 C07516;C07518;C18303;C18308 Enflurane;Isoflurane;35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N;NA;NA 204.9444 31.2 4;4;4;4 204.9635_35.3 0 0 0 0 3098098.5 0 3261310.7 837158.1 1838965.9 1818854.4 2069267.5 2232311.7 4051577.7 1979006.1 1966209.6 1733198.7 1256602.4 2357255.4 0 641246.8 905088.6 626237.4 1743343.2 295614 479434.4 1357196.9 0 5533891.8 2243413.4 542453.2 3699644.7 2221024.6 579976.4 2412560.4 0 420201.4 990597.3 1298030.4 2908394.6 1967253.2 5382015.3 773698.7 1976576.7 383428.6 271711.3 1173694 599953.8 0 0 0 0 0 0 0 4620223.1 1063511.1 1943694.3 2287747.8 1214501.3 2650768.7 1409984.1 3038693.5 1164087.2 662964.3 3904441.4 1486646.9 1155258 2299813.9 1295608.1 1532280.8 1630512 735368.7 1311791.5 1762479.8 0 0 5716806.9 4117010.5 1790762.7 1006803.6 3125211.1 1024387.6 3270651.9 458290.7 4045284.4 690877.6 732479 365845.2 510489.1 3104722.9 1691132 339688.4 1365612.7 245262.4 805948.8 1759557.2 516768.4 0 0 0 0 0 0 770636.7 2158085.3 2097785.8 626091.2 839660.5 0 1847202.4 1532349.4 4127210.7 4042049.4 2086145.3 2048124.2 536483.8 474277.2 472530.4 3582788.8 541082.8 1214628.1 2904423.1 2077542.8 0 928457.3 2386437 730393.8 945877.1 1452029.5 5346768.3 426857.4 323031.4 1724703.9 2504444.2 2000951.5 299853.5 3743709.3 0 2279044.9 2730692.9 4890824.2 903512.6 1992096.1 425101.4 466485.4 1236919.1 0 0 0 0 0 0 472702.8 4311213 0 2857090.5 2036225.1 2330994 1158506.2 3115087.1 577746 742793.8 1453921.1 4076283.7 2853874.4 1939243.3 722021.7 1729631.7 855201.3 4183027.9 556972.9 1012629.5 979089.5 0 0 4243730.4 754484.9 926540.5 1822678 1785292.2 638907.1 1210138 958817.8 2225348.5 0 411753 4706682.1 1110791.7 1369800.2 1568206.1 1078926.9 325569.3 1095846.4 4885273.1 2282026.2 508211.9 0 0 0 0 0 0 762797.7 1014831.1 283404.6 591101.4 825646.1 952011.7 1481380.4 419001.9 1795285.9 4935615.4 624766.9 3719615.4 2645370.7 725382.8 5875359.2 2184617.3 827606.4 3413586.1 1633131.4 2367393.2 0 0 954986.7 2321949.9 407026.8 1088213 1773417.4 2953009.2 2668637.5 2058488.7 1771372.6 1574464.5 0 1884200.6 537948.5 3518670 4334581.3 1476185.8 643855.1 1374640.8 2056974.2 0 0 0 272428.2 204.9635_35.3 - - - - - 204.9635 35.3 4 204.9812_33.1 18592657.8 17389504.1 18186565.5 18561220.7 0 21105013.1 149247582.3 0 133886448.6 27424151 0 97183233.6 121358536.9 72142987 64681243 0 0 2677122 0 43923277.4 0 0 139341822 0 18645104 18744441.5 17225615.6 0 0 0 0 0 157200821.8 0 103286077.5 127918007.3 0 14280297.8 0 224210288.7 105697142.4 114010471.7 70543319.3 49864118 40039249.6 40675603.5 0 0 13719007.6 11242661.8 28126595.3 8986193.5 740057.8 827850.6 0 203207052.3 122463707.5 120128755.8 183043535.5 0 0 0 178865342 0 0 6705580.4 95123570.3 0 172072091.9 0 0 0 0 265168640.7 4061190.9 5185622.1 0 0 0 0 0 0 46464415.7 0 26631081.1 96939025.3 19254993.3 34727500.6 2668924 0 140223069.5 0 124569631.2 253890089.3 0 0 0 9316245.8 8523456.6 18592306.9 15962660.5 10597759.2 11415248.3 0 0 0 50382849.2 3231787 348801624.7 0 0 295801431.8 0 0 674763.7 7287660 0 0 3154389.7 51165160.4 0 0 0 11464151.6 0 0 0 0 0 0 0 0 863898.7 366552845.8 0 0 47954837.2 0 46235013 427028044.4 0 9924192.1 0 0 0 0 14378369.1 16390045.6 14748166.7 21119341.9 15869055.5 17049039.6 2654815.3 0 535559315.9 3435383.1 4009199.2 3762925.7 3341405.7 13427289.5 2190193 3106989.8 11212139.6 10607973.6 3718732.7 37862236 566932449.2 3836785.5 4263263.3 9502775.4 9203626.7 2692752.2 4548769.9 16512607.5 18304797.9 0 10680605.9 17322354.1 28505027.4 126377283 2446054.4 23692915.5 3594158.6 0 6404618.6 59970865 11380923.2 2635311.1 27354282.6 3163502.2 2821377.3 50755533.6 3130564.5 9711112.8 7160091.2 126040472 23706614.9 25678121.5 23797934.8 6374382.1 4683463 4633014.7 262344816.4 527025233.2 31942327.3 301537259.4 99912.5 3331851.8 0 0 0 0 0 0 0 57233927.6 0 0 24029714.9 43799040.6 0 1537795.7 3936050.3 4517477.3 436341130.4 0 0 0 0 0 0 0 26016558 434768.7 22584427.3 66237216.4 0 0 0 4513771 21488125.5 0 0 5149186.9 4822204.8 7364165 7001861.8 204.9812_33.1 C11252 Chloroneb M-H Unique NA 204.9812 33.1 3 204.9947_23.4 12587264.1 10830375.7 6845601.1 3749520.6 17118854.6 8895707.7 11753018.5 15221264 11679664.6 17168442.1 9400777.4 14952175.8 16445374.4 13299669.4 13167092.9 11116912.2 14411321.8 11661845.8 13590914.9 12549215.5 14449654.5 15292140.5 11069518.4 13552093.3 10228737.3 6638430.2 8981698.7 12697511.6 14881791.5 11854366 13890587.1 17566068.3 8655902.5 11736232.4 9540463.7 7694527.1 11008371.2 7450093.2 15247575.6 14443227.5 7947733.8 14923805.9 11637941.2 9542740.2 16636938.6 11137696.4 9408279 8088685.2 6803160.2 7926128.9 8868731.2 7763076.2 5866854.2 4894913.1 14273327.8 15753005.8 10965622.4 10876674 14553002.4 12821343 15020002.7 18549320.9 13012469.9 14900193.3 14511544.1 11964341.3 11378648.8 12084238.5 14178676.2 17016325.9 15901685.9 10730540.8 12081078.7 11391720.6 6911895.3 5666703.4 11095980 12996243 15779332.7 11407418.2 14572218.8 12848413.8 15179188 7160364.9 12257393.8 10764363.4 12490849.9 13959915.8 15957061.8 10731318.2 9779720 12429828 8274059.3 11086014.6 6485824.1 15010897.4 11425074 7918852 5328431.6 9452716.5 9739474.1 6777576.2 8254124.9 12177484.9 9858362.1 11615108.2 10350336.8 11931964.3 9701344.1 18610791 14125246.9 13118000.3 16288876.9 15617978.8 12973866.1 13047357.4 11246047.8 14994101.1 11321109.4 11970653.7 12675610.9 15158199.7 15399921.2 8262960.4 10250172 10738896.2 8303881 13163280 12615194.6 14369668 9501568.2 11154378.4 12440221.2 11184990.4 9739902.8 11737711.7 11710582.4 2758819.7 10006171.8 9893718.3 15717184.1 15112015.8 14197565 10024197.6 15333422 16083340.1 12000198.8 13238815.1 13274854.3 8817728.1 7313885 2805469.2 16725930.8 9284253.3 9795186.9 7701019.1 5532202.4 15503184.5 13573256.7 7711412.3 12368150.5 13739173.7 12689114.9 10194889.9 11788153.4 13464280.9 8493253.1 9935216.6 10190873.3 7425076.6 10138510.1 10939497 11689095.6 9431617.4 7595086.4 11611384.3 15557330.4 12766532.4 15751655.1 17772308.5 11752829.7 14771045.8 9892412.3 12156156 13689965.3 12746799.4 13289335.5 11790940.5 17565131.1 9809718.7 13071220.2 13670548.4 19516816.8 15398765.8 13786610.7 14895192 11064682 7884775 10463081.9 9684800.8 8384790.7 9250242.8 16277180.1 14058327 9892803.7 15106902.4 12488209.1 11641263.5 13120332.2 9504675.9 8481648.9 10135247.7 13386784.8 10679503.3 10785163.6 11352347.5 14430462.8 21351432.2 11879510.8 9861908.8 17003689.4 12887584.4 8739257 8819201.6 14874002.4 15208663.9 13706292.6 12924507.9 10533816 14955367.9 22173072 14074371.4 10021527.5 9883863.9 4421739.4 10112417.4 12005694.2 13725613.5 9017198.3 10223057 9247148.9 10098834.9 14727199 7772048.2 7550253.9 10734532.9 8696007.7 204.9947_23.4 C19350 Bis(2-chloro-1-methylethyl)ether;DCIP M+Cl Unique NA 204.9947 23.4 4 204.9976_33.5 2049225 4231617.3 4803664.2 1102643.5 1559331.6 1418755.8 1383709 0 1940755.7 0 4972524.5 0 2003258.7 1955179.9 2189411.7 0 1987495 0 0 0 2152859.9 404819.3 823393.3 901430.1 472212.9 0 0 0 1836729.8 0 1161023.4 0 1663180.6 1174347.4 3542416.1 1043454.5 1055256.2 4945440.5 2075922.9 1641399.4 0 0 0 0 0 1460333.7 0 3387397.8 4995655.4 2368615.2 3282933.5 1439756.5 94519.3 832548.3 0 0 0 0 0 1654237.3 0 0 0 0 0 0 1580660.7 0 0 0 0 4373960.1 2721221.3 5923881.9 487259.2 738383.9 0 2925992.7 0 0 1943457 0 1984111.5 2501438.5 0 0 0 1629217.3 3088098 0 2189238.3 2256728.8 1182770.5 471264 311814.9 0 0 4274505.5 1995321.5 4199956.8 2370758.6 4395270.9 2183608.2 1182761.4 0 0 4307847.7 1459971.6 2617270.5 0 0 1049748.6 0 2547463.4 0 0 1125279.2 2129469.2 1420019.3 0 0 1132355.4 536292.5 0 1361862.6 2181871.8 1052126.5 37100.3 0 0 2008860 2063597.5 0 0 0 1981931.1 4286117.2 3513618.5 1215669.4 1028532.4 0 0 0 0 0 0 2382375 7306819.8 1227433.9 1989065 3046025.2 1079017 1359078.7 1228625.4 0 0 0 1180170.7 1036042.3 1024596.8 0 2260517.5 0 1839343.4 1252100.2 4516225 0 2003970.2 1084744.2 0 1834019.7 6726483 0 2764860.7 3016289.9 1534215.3 0 1732637 1316266 1694625.3 1216514.7 2223672.9 2332423.6 1622495.2 0 0 0 8182274.8 1197452.6 0 1046778.6 0 0 0 0 1580720.3 1966383.6 2117847.6 1702014.4 2062792 725446.6 0 0 0 1726738.5 0 2761113.2 2210271.2 648033.3 3309593.7 1773449 1578541.9 809147.3 0 2643462.6 0 1697087.1 0 2056918.9 3822882 0 3343457.3 2120244.6 0 0 0 0 939863.8 1937702.7 0 0 1743049.4 1645600 601274.8 0 0 4184178.7 0 206577.8 1343948.8 1491634.5 0 0 1139612.2 6816727.6 4506375.2 1329581.4 204.9976_33.5 C01990 3-Oxalomalate;3-Oxalomalic acid M-H Unique NA 204.9976 33.5 3 205.0176_22.1 3920061 3694020.1 6764874.6 1559659.4 3647196.4 3865437.1 3967068.4 4352240.8 3850121.9 4130120.2 3382467.7 4097617.5 4242296.4 3116853.1 4579903.5 2713966.5 4061257.7 3824478.2 2249148.8 4795627 4776299.8 5210603 3328354.9 4957832.1 4137240.7 988579 2132711.4 2978725.7 5465316.2 1828623.9 2704460.1 3279730.9 3167931.5 3687452.1 4444659.1 2419023.2 4208862.9 4380223.6 3271076.5 2945022.4 3180478.7 3403024.8 3442359.2 4574478.3 2884817.3 3537201.4 3754971 3242604 1379132.5 1568530.7 1556799.7 2396594.2 2128860.5 1756689.1 3078330.8 3039712.3 4843896.6 3839559.2 3386677.8 3749866.1 5053904.7 3747384.5 3973427.9 2627440.2 5256046.8 3748332.2 5057401.6 3444831.8 3728162.2 4529377 5888262.6 3724993.5 3833115.5 5606522.9 1759789.9 1735023.7 3011699.5 4240552.8 3938571.3 4446028 2868738 5328701.9 4840254.2 3044468.7 3213216.6 4638741.7 3270882.9 3405605.4 4321219.7 2801420 3938261.1 2535994.9 3244509.1 4836886.6 3025436.2 4318051.7 3854975.9 1750656.7 1112871.4 929826.9 2035934.6 2213916.3 1297719.6 3742607.6 4290850.7 4048835.9 4114464 3834433.6 3568655.9 5198808 5037448.2 3659264.6 4629173.1 5247898.9 3959590.3 3510613 3330097.4 2689920.8 2986406.9 4042918 4303435.6 3314456.1 3935010.1 3234699.5 2979905.6 3276739.7 5120285.8 3523048.2 1809348 3584640.8 2995681.4 2448276.8 4096580.8 3427662.6 2577904.2 5156018.8 3532261.6 1550230 4412081.3 3265982.5 4227522.6 4167190.5 4357008.6 3390272.1 4534727.8 5970223.5 2094567.6 2926885.7 2332161.1 3058003.4 5075749.4 3382121.4 3121430.7 2755018.3 3553958.9 2244453.5 2887796.1 3135418.7 2337438.7 3386818.3 3127435.7 3859323.7 6512972.8 3662214.1 1682629.3 5629744.8 2799769.3 2351413.9 2629836.5 3713859.6 4600652.5 3126790.1 3065822.7 1794652.6 1068437.6 3956217.5 3318341.9 3842014.6 3400422.1 4657332.3 3772001.9 3107120 3202638.3 4222760.4 3191601.9 3967877 3003116.7 3461424.8 4722025.9 2567198.8 3690139.8 3035460.3 2993618.5 4050575.7 3363175.4 4093546.4 5941922 2985377.7 7311905.8 1367671 1902180.4 4593907.7 5260590.2 3299205.4 4790761.7 3360999.1 5108577.7 4893421.7 5323253.3 1946862.6 4750467.3 3836207.3 4915750.8 4361799.5 4254127.6 4075094.2 4850601.8 3983039.6 3578860.2 3623957.6 4000048.2 5120404.2 2252132.9 2293737.2 3955758.5 4822236.4 2690595.5 3713677.4 3283039.7 4267021.1 3945944.1 3807640.9 3285329.9 3558582.8 1404268.8 2936320.7 3941804.5 2819482.8 2682048.3 4195285.6 2544054.7 4141479.3 3105422.8 1516018.3 1884000 898586.6 2820738.4 205.0176_22.1 - - - - - 205.0176 22.1 4 205.0354_156.1 957775.3 784889.6 414612.8 778453 695511.1 692160.3 561273.1 713805.6 898475.2 867434.2 753917.2 849207.3 924700.1 1193945.1 974698.8 1035396.5 1162473.9 1319097.9 975452.4 1806918.6 942298.5 1572358.3 1051785.2 1498879.1 1132035.8 1689060 1094871.7 1433173.3 972063.9 983334.9 968481.1 1754314.6 1342020.5 1538944.9 1265690.6 718959.8 1388564.3 1111624.8 2151249.6 1749008.8 1907924.8 1718555.7 1210190.5 1686505.6 1398239.5 2534145.3 1272052.9 1095951.1 943645.9 1216258.4 1798449.2 839551.5 736665.6 1371009.3 1916776.8 1565176.9 1897609.8 1375915.5 766775.1 491446 808834.1 1615745.5 1476641.2 1622734.9 1433596.5 1724583.1 1676845.3 1484162.6 761469 2442267.8 1136100.6 1139895 968981.4 909235.5 760002.8 533429 815459.7 855768.5 1583765.5 1799825.6 2242986.2 1352964.4 978980.2 1158044 1110810 819913.9 921314.5 587659.5 1777556.1 1064188.4 1555900.4 1013734.9 1093152.8 1023684.6 746490.4 1261527 1326537.6 1890531.4 877430.1 1260527.1 2361564.8 1232925.1 693339.6 1463705.5 1163852.6 1299288.2 1437729.6 727077.1 1370180.6 738028 1374299.1 1455312.7 1402473.4 1521288.9 1276940.1 577062.1 1642222.4 2638178.8 1929802.3 685454.1 908201.5 1048469.2 1503834.2 1617904.9 872617 731241 1247499.6 717508.7 1960311.3 1046874 1050219.2 917556.5 1256770.4 1158485.1 957142.1 939504.7 772538.8 2006060.8 777003.7 1199371.7 890915.2 1059254.2 1640377.8 975140.2 1308541.3 1155803.2 1229839.5 1575986.4 1625331.2 1195422.2 1712981.3 2166955.1 892826.6 944233 2066680 1079180.5 1957581.8 650862.5 658229.3 1774193.9 788200.2 1005471.5 1192849.9 1711965 1049135.8 1364114.2 674364.3 268013.4 1039333 688198.5 1258543 1192483.2 915687.6 1302702.9 2074299.2 1826609.2 1142233.2 1913972 1033018.6 1629152.9 897803.4 620389.9 612919.5 1201089.7 1495230.3 1536514.6 1040394.7 1021012.3 937113.8 1098656.9 1344051.4 1143373.6 1795451.9 895499.6 1130166.7 1071122.1 1734620.4 1240303.4 1807403.2 1251735.6 1155470.7 1591436 986504.2 1380400.3 724284.3 1025731 760500.7 1646422.2 1282733.1 459988.5 1741788.1 553343.7 1372340.4 1469449 919422.1 646724.6 1106564.9 1216761.4 1205686.9 744330.7 994317.3 505141.8 1813542.6 1293993.4 886583.9 1238751.2 1480571.3 962663 1211407.7 962719.1 2409663.3 1437761.4 759056.3 1410692.6 1533488 411636.5 693002.7 1488907.4 1627625.6 1693710.4 1587085.3 979734.3 1315740.5 1366446 1612429.9 2280160.5 2034638.2 205.0354_156.1 C00725;C01251;C02225;C04593;C05662;C16241 Lipoate;Lipoic acid;Thioctic acid;dl-alpha-Lipoic acid;DL-Thioctic acid;(R)-2-Hydroxybutane-124-tricarboxylate;Homocitrate;Homocitric acid;3-Hydroxy-3-carboxyadipic acid;(R)-2-Hydroxy-124-butanetricarboxylic acid;2-Methylcitrate;(2S3S)-2-Methylcitrate;2-Hydroxybutane-123-tricarboxylate;(2S3S)-2-Hydroxybutane-123-tricarboxylate;(2S3R)-3-Hydroxybutane-123-tricarboxylate;Methylisocitrate;Methylisocitric acid;Homoisocitrate;3-Carboxy-2-hydroxyadipate;(-)-1-Hydroxy-124-butanetricarboxylate;(1R2S)-1-Hydroxybutane-124-tricarboxylate;(-)-threo-Homoisocitrate;(R)-Lipoate;(R)-Lipoic acid;(R)-()-Lipoate;R-()-Lipoic acid;12-Dithiolane-3R-pentanoic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AGBQKNBQESQNJD-JLDDOWRYNA-N;InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-N;NA;InChIKey=HHKPKXCSHMJWCF-UHFFFAOYSA-N;NA;NA 205.0354 156.1 3;3;3;3;3;3 205.0394_27.2 3567098.9 1253960.4 1543564.9 1538726 6579529.8 1585007.8 3098527.2 1099056.2 1057101.1 994230.7 1547379.4 866880.8 1153375.6 1012333.5 1063573.6 1522858.6 1023827.6 1111917.3 1209289.9 2251235.5 1718665 4381540.5 2517612.5 1449261.4 1098659.6 1135990.7 865996.7 2485080.2 1527312.8 648890.6 837920.8 1045207.1 1155791.5 2430037.2 1518097.3 988824.3 671170.4 648611.2 1070713.1 625507.9 1494441.3 609776.6 671437.6 1408878.5 1228660 1247286.2 1611792.6 2179455.3 827322.6 624106.2 3729270.1 2068995.8 1952021.6 1392252.5 121329.1 218895 127704.3 178377.9 1708390 1077340.9 259999.5 152365.4 1704185.3 1547915.3 472470.2 1246798.3 69476.2 1995011.4 710198.2 1132896.3 2239088.1 805100.8 482959.9 904369.3 642487.2 2730298.1 2762634 2072030 804858.8 3369348.3 2598874.9 2703303.2 2300743.9 2771310.4 885193.7 2118552.2 542678 1264758.9 423000.7 2493425.2 3610972.6 3113622.1 2732460.1 2842388.1 1442201.9 4347416.6 3620297.5 1778342.9 401070.5 2098046.5 371287.9 802526.3 599133.6 758344.9 1334723.7 976070.8 706860.3 761963.5 2227808.1 1809325.7 3592751.8 1607252.2 1059168.5 3904104.9 2409306.5 724964.1 2671965.9 946309.7 1515544 1162872.4 1420245.5 476425.3 620436.2 916944.7 1301539.9 1727659.2 655667.2 3422809.2 2158677.2 2152879.7 590681.3 890204.4 2001818.2 2781349 4512631.6 660774.7 716522.6 2949545 1747277.7 3128870.2 939542.2 1842978.5 1571129.4 1108757.3 5088309.4 900453.5 2302311.6 2835534.6 1454250.2 0 423155.4 589252.4 899137.6 664815.4 1200472 309709.8 849314.9 2468537.6 3127178.6 1422167 1230991.8 907674.1 837226.2 2004922.1 814483.3 2593794.4 2828736.1 955708.9 762375.9 1259221.8 4113952.4 1167435.2 974737.7 886497.1 154247.9 2165013.2 3176174 971065 1297210.9 1178652.3 396531.1 2650736.1 1245012.7 4702518.2 847069.3 1118131.9 3005913.8 1104290.6 3396196.6 2976066.6 718004.9 1319226.2 3695231.7 1307948.4 1665692.5 570354.3 2151086.1 2727572.7 1929530.3 1136265.2 1944234.6 766849.3 1208314.8 2201595.9 1374180.9 6661618.3 2251676.7 2600632.2 1322701.2 1111507.1 917065.7 1172493.3 725994.5 987446.3 1393476.5 1001845.8 1197834 1966664.2 767634.4 1200462.1 951432.5 2075905.6 86162.9 1828940.7 1952898 2026681.1 1425861.8 2257056.5 1905840.4 1316627.1 1454294.3 1958965.3 412482.9 1277031 1753689.7 943216.7 531074.5 4311764.6 559627.6 3579488.6 1420311.9 1969554 1536964.1 908650 528460.9 1678342 1349105.3 205.0394_27.2 C00202;C18737;C19482 Isoflurophate;Diisopropyl fluorophosphate;DFP;Fuberidazole;N-Nitrosoguvacoline M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N;NA;NA 205.0394 27.2 4;4;4 205.0506_46.1 0 6561507.7 1491210.4 2476966.6 0 0 0 0 531467.4 169696.8 0 761598.7 0 0 1421354.1 0 329106.4 0 0 678941.9 455616.8 704221.1 630573.8 0 181910 0 0 1451815.7 0 0 393891.5 0 563764.3 1144346.4 605545.4 857001.1 379376 153006.8 0 1875255 431420.5 1153090.8 1887283.1 0 762688.6 990854.5 0 0 881599 2905134.6 1508409 7369478 1788594.9 3539292.7 1306928.3 453005.9 0 1048017.5 862956.6 527042.3 273825.4 1068007.6 782013 1267154.4 244256.3 466539.1 493698.2 1038085.3 874829.3 496260.3 638725.3 0 193280.6 0 960397.8 926074.5 0 180982.1 1985277.5 2519626.9 667974.7 698902.8 616401.7 249672.1 0 387611.7 1291407.4 1309440.5 1028844.9 291912.1 924856.6 1180672 1937544.2 0 158081.8 0 0 1159855.9 1644775.6 1234407.3 408224.4 2194536 957629.9 194883 0 0 354621.2 3860668.4 976987.8 1239034.7 805979 1132546.8 0 0 559413.1 691453.3 450280.6 1604224.2 0 302555.2 499183.4 1030745.2 655551.2 651992.6 391832.1 1612693.6 581757.9 408028.8 1075452.9 0 949356.2 0 919380.3 1078085.8 742164.2 5143260.5 1055741.4 207678.4 369494.8 1086884.2 0 823890.7 1415672.5 0 0 1110162.1 320473.4 310263.3 5758214 4737138.5 0 0 929415.6 1241462.6 0 0 0 0 0 321808.3 548273.6 3730412.1 518848.7 1587587.8 985880.6 187222.7 0 1551702.7 425009.2 759734.2 328819.6 1281309.6 2934329.3 863641.4 0 0 787979.7 486526 204451.4 1483640.5 1534909.8 721854.4 594991.3 0 991175.6 1954699.8 1384092.8 0 1216573.1 793979.5 669899.3 1399669.5 0 1204062.4 0 1279652.6 847319.4 0 3989067.2 889863.1 936524.2 1033901.5 217605.8 494869.6 0 0 1699278.4 1320277.7 316671.1 0 459673 1223229.7 0 0 876262.6 0 0 0 604348.6 0 743979.6 0 945411.5 1519908.1 184119 0 0 0 438533.9 0 0 0 668859.5 401425.8 1124178.4 0 0 0 0 740261.4 1035216.2 2896875.8 2055903.3 1032896.3 458478 5981271.6 723987.5 205.0506_46.1 C09012;C09311;C14085;C14086;C14092;C20210 Lathodoratin;Scoparone;67-Dimethoxycoumarin;2-Hydroxy-8-methylchromene-2-carboxylate;2-Hydroxy-3-methylbenzalpyruvate;cis-12-Dihydroxy-12-dihydro-8-carboxynaphthalene;Eugenin;2-Methyl-5-hydroxy-7-methoxychromone M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=GUAFOGOEJLSQBT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=SUTUBQHKZRNZRA-UHFFFAOYSA-N 205.0506 46.1 3;3;3;3;3;3 205.0707_49 1119982.4 2460942.4 39556.3 0 1551479.4 2687229.4 2806829.8 2052892.1 2420068.1 6297300.4 2943603.7 1005405.7 1589456.2 2740253.6 1959598.9 2241917.5 1904132.7 1869594.5 3833557.3 2839889.5 1472593 3136730.7 1938321.6 2469217.9 1654238.4 0 0 2931135.4 3195531 2414766.8 2397597.5 2895632.9 3770165.1 1843724.4 4330534.5 2354991.8 3063073.2 1461626.8 2158572.1 2531051.5 1545930.2 1195868.1 2079087.3 1161348.7 6069867.4 3294275.6 4675744.5 1849390.6 0 520034 0 0 0 0 2900361.6 3450418.3 2200139.1 1550980.5 2069125.4 1978814.3 3818522.3 4211590 3792059.4 3659825.3 3556113 2354117.5 3705286.4 936019.7 2387914.7 1555958.2 4415766.1 1962289.3 2761054.9 2970290.4 133945 0 1464040.8 2349964.1 2844937.3 1437270.8 3286279.8 0 2933835.3 1674246.7 2596742.8 3293113.8 3175243.8 2079443.3 2347366.8 1594827.5 3812071.3 3703731.3 3217222.7 1788878.3 1925894.3 2628698.4 2229835.6 1240250.1 0 0 4798.5 24211.8 233197.1 1491277.1 419577.7 463535.2 5034057 4355982 2673365.5 1705527.8 3519228.9 3118220.4 4239479.8 2589256.3 1406748.2 2495915.3 2745699.7 3598119.5 1824502.7 1788218.7 1966139.7 3282412 2544622.7 45862.5 2334529.1 1886434.5 3283352.1 1621161.7 1407018.1 1534448.6 2249935.1 2805462.9 5311978.7 4245261.8 2411118.8 2680588.9 3464576 1568617.5 1100434.4 1807621.3 3392747.1 3904368.6 1467394.2 2720820.8 4206632.1 1567606.8 82256.9 53940.2 0 281586.9 0 1179479.3 2259620.9 2617621.8 1704702.4 514211.5 207926 2282802.9 1941055 1704235.9 3517216.9 3434822.3 3490376.8 1339035 4408800.4 3494058.3 1018753.6 2115488.6 0 0 595498.3 2310290.4 2874346.3 953483.4 3899839.8 1539156.1 3785704.7 0 3941145.2 4722542.8 837253 3012117.5 1513897.1 956756.1 2847234 3100344 3728367.7 2147214.6 2316195.7 1764324.2 2713567.7 1928724.6 3389091.5 3708195.9 2150984 3643188.2 5705896.8 601038.7 2203500.9 1606497.7 928537.9 896255.6 1790403.6 2396956.1 2319401 1733901.4 1705450.8 1814599.8 1982115.9 7387095.9 2324032.5 2185879.2 2299956.9 3125715.1 2888302.2 1089890.8 2430592 1068893 2173102.2 2496848.8 1284696.5 1713795.9 919060.1 1378708.9 2489716.2 2497041.6 2025145.6 2221396.4 1778599.3 1654978.4 1271377.7 1882698.8 2114656.6 1864693.7 2537037.9 1148806.6 2144687.2 2353795.9 9474411.2 2066886.9 2069823.2 4277011.8 1330938.9 874752.7 914513.2 1421875.9 2965885.2 205.0707_49 C06555;C14595 Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH 2M-H;2M-H Multiple NA;NA 205.0707 49 4;4 205.0708_112.6 586711.2 797597.6 167952 0 134969.8 797293 599843.4 1028822 0 819009.2 245371.3 0 278503.3 727696.9 460382.5 822812 996610.7 1316393.5 0 517857.4 137690.9 1311151 477518.5 554001.7 1137496.9 172604.9 0 144437.5 439855.7 428414.2 481635.1 1202573.5 342067.5 501688.2 565278.1 710503.4 991177.6 0 526561.3 281880.7 0 0 409394.7 320097.1 458945 797159.7 61589.2 444972 515416.1 0 0 827516 126247.9 81006.6 778143.7 1109235.4 0 232637.8 388757.6 1057524.8 896420.6 345383.6 1224695.9 1065858.4 343674.6 448898.4 233315.1 157888.3 1169519.6 0 691369.8 843027 533102.9 0 249914.5 135283.6 0 584108.4 582215.2 0 113434.8 0 993173.3 36826.9 186311 616440 398954.5 10194.8 0 120023.6 1311113.3 802267.2 373572.3 260071.6 613278.1 865579.9 309794.4 287552.2 104795.4 1218530.4 369346.6 0 43306.8 933711.9 1164277.1 446485.8 675246.7 876125.6 409987.3 1235588.2 868587.2 519061.7 633983.1 478897.9 0 543641.5 409831.9 1121517.3 0 839222.3 1073775.2 1072580.6 672553.1 301264.7 531191.8 241393.5 259490.1 280218.6 0 0 488090.7 589458.9 616225.9 227141.5 925900.4 312106.4 520195.6 784798 0 277511.7 137164 519971.9 0 172521.8 997065.5 0 195951.5 462303.1 134808.9 412765.9 0 0 320844.3 1365324.8 886668.4 0 0 918639.4 693733.7 17103.9 898618.7 392194.5 606840.3 687438.7 382978.1 1419595.8 0 1022553.7 211473.9 0 0 690624.9 907209.1 0 0 0 425240.5 0 669455 309895 0 2018948 477148.4 321746.8 673326.5 988353 0 913232 1185845.6 576199.8 586796.4 1057272.3 742704.4 398937.6 176377.1 519537 0 265351.9 580974.8 204324.8 171168.9 166910.1 151927.1 234271.8 222124.9 152923.5 168730.9 176956.8 222428.9 4721445.5 199061.5 195016.7 261610 239744.9 925261.3 110158.2 239906.3 257466.1 248302.1 229481.9 86601.7 344184.9 166149.9 176109.9 253653.9 188595.2 303638.1 703549.7 227378.1 210431.8 180527.7 244188.6 213956 247205.2 276655 184040 107313.3 249055.3 6250205.1 303899.1 193620.2 209213.1 211581.1 158364.7 113935.2 254953.8 305339.9 205.0708_112.6 C06555;C14595 Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH 2M-H;2M-H Multiple NA;NA 205.0708 112.6 4;4 205.0863_62.8 0 0 0 0 363867.8 480916.8 212402.1 138859.3 858421.2 365301 779300.8 2169436.4 0 443389.5 176023.7 716113 308599.3 572789 3187724.9 0 198582.9 1193190.6 310739.6 143628.5 227044.6 0 0 165608.3 727211.2 807851.7 0 318078.2 604987.1 118121 0 430654.4 402663.4 235391.2 196436.4 0 509520.2 2319741.5 195778.4 37168.1 260998.7 0 1358.7 0 0 0 921565.2 0 0 0 213585.1 141165 0 54708 258413.3 596811.4 89343.6 362371 32758.2 171164.9 0 87398.5 1267303.4 218310.5 378949.1 151174 952709.5 280293.2 0 2811431.9 0 2914429.4 87718.4 1368481.9 121262.7 84313.6 1680986.8 285121.3 173957.5 205792 0 496509.2 25092.2 0 0 0 159391.6 1790491.9 857291.5 3182352.8 80688 62296 112534.9 0 0 382337.1 381244.8 0 406252.9 2211233.8 380576.1 194578.8 285339.8 234051.7 116856.5 422466.3 304469.4 120014 1226.2 579975.4 132347 99464 3323678.9 290737.4 125353.8 294311.8 1315446.1 528241 219060.1 0 424968.2 98639.8 882549.1 357645.6 173817.1 122726.8 1327613.7 0 86211.2 212846.9 524516.1 330483.5 351995.2 136405.5 236266.4 0 184602.5 310194.5 1028196.3 432816.8 183649.8 146902.9 0 0 1371828.2 363022.5 0 753242.6 44336.4 95376 5391220.8 169282 187753.5 106283 108031.1 2470603.3 140955.6 99604.7 159168 59566.5 187272.8 100071.3 4520593.5 102821.8 194802.4 127638.2 97997.9 664271.4 187547.4 0 436514.5 43241.8 398946.2 2919633.8 109396.4 326095.1 111603.4 61796.3 97723.3 157426.7 208633.4 86731.3 110715 668731 166694.5 101407.4 93278.7 167228.8 105904.6 152722.6 308685.5 126970.2 0 220069.7 0 145678.6 0 432389.2 157530.2 0 180012.9 0 216207.3 93449.6 156618.5 0 0 157930.7 5000942.1 211016.3 1093872.2 101242.1 147271.4 134143.4 183782.3 110956.7 218893.7 292611.3 0 0 0 317041.9 117143 1237418.5 230226.8 361915.6 40277.2 179387.6 191446 123588.2 240545.4 61180.9 5054049.2 282850.4 0 186626.6 241859.1 129459.3 245501.6 346524.6 0 222049.8 382561.6 205.0863_62.8 C04000;C10476;C12458;C14567 Benzyl 2-methyl-3-oxobutanoate;p-Methoxycinnamic acid ethyl ester;Ethyl p-methoxycinnamate;3-Dimethylallyl-4-hydroxybenzoate;Acetyleugenol M-H;M-H;M-H;M-H Multiple NA;InChIKey=DHNGCHLFKUPGPX-RMKNXTFCSA-N;NA;InChIKey=SCCDQYPEOIRVGX-UHFFFAOYSA-N 205.0863 62.8 3;3;3;3 205.1056_212.3 0 0 0 0 78302.5 0 0 0 0 0 0 0 296125.3 275138.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686938.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132123.9 0 2872.8 0 0 0 0 139000.8 0 0 0 0 0 0 0 0 0 0 146435.2 111078.2 0 0 0 0 200290.7 0 174332.9 95628.9 112612.7 158287.9 1701279.2 0 138064.4 199544.8 0 118652.4 0 0 0 51307.1 0 152697.6 272553.6 0 0 0 0 165469.1 112201.7 156395.9 0 0 121403.3 187347.9 141560.7 205369.7 151864.9 0 0 0 0 0 0 199334 0 0 0 0 0 0 0 0 0 0 588301.7 0 0 0 396441.2 0 0 0 0 0 0 0 0 0 0 0 0 301926.3 0 227465.2 0 0 0 0 0 0 0 0 0 32940.4 25094.1 0 0 0 0 0 0 0 205.1056_212.3 - - - - - 205.1056 212.3 4 205.1232_84 122054178 2215069.3 72889431.2 72344904.3 2251886.6 0 879684.7 0 0 412956.1 50396154 0 0 0 0 138742.4 488578.4 3391848.6 14400527.6 242496.3 1400645.3 0 713959.4 15211783.8 867946.6 82747082.1 83731320.1 4315640.5 0 44171173 945736.8 0 22817815.3 1131556.8 0 21193057.1 10857516.5 807047 0 0 0 0 0 0 350124.4 0 308068.7 0 79427451.1 76348918.8 2475013.8 5667573.8 89739515.2 86957033.6 0 3319812.6 3641995.6 3531660.9 3434526.1 0 0 13422790.5 3257384.3 0 2700549.2 3631592 0 3345483.4 3561041.9 2889722 13358500.9 0 5090531.6 2764140.9 84745210.7 85742923.8 0 5406330 4605550.2 3221952 7243509.1 3085527.5 6308200.1 3678167.4 0 0 3311380.7 5230718.9 0 2737140.6 4479940.7 9791219.8 3895481.7 2781063.5 3622163.9 4548323.1 0 75966243.5 74520853.4 5746979.1 5030879.5 79033854 77916028.9 3594987.2 13381915.7 12025993.4 0 4081855.7 0 6780353.1 3729563.8 3636859 3927183.3 3601586.2 24334871.8 10366007.8 10598817.1 13095552.9 4262911.1 5629079.5 0 13217230.6 4509631.7 75987643.2 4004695 9392534.9 3677384.9 4330115.6 18372178.8 5696355.3 0 5595262.4 3927037 3567478.7 0 6831976.3 0 3872440 5527425.3 3378873.9 3439268.2 11468887.9 3444476.5 3697653.8 0 10795642.8 103465803.8 105271741.2 6985326 2827901 88230648.5 71942574.5 0 5837209.2 35391.4 0 0 0 0 1953475.8 0 1928326.7 6510046.5 0 20442527.1 0 127384.4 5581695.6 4372322.3 0 0 0 0 86887324.2 77361620.6 10545078.6 8543720.1 1614341.5 328951.2 0 0 0 5778622.1 0 0 0 84226575.4 0 0 0 1408319.8 0 0 0 87198233.9 0 131333507.2 90679305.7 2640454.2 0 1258806.8 917471.3 0 0 0 0 0 0 0 434345993.6 0 0 0 0 72393056.5 0 0 0 0 0 0 0 2069464.8 1213172.6 0 0 0 54132952.7 0 0 0 0 0 0 0 0 0 0 598387247.3 0 0 0 0 1329320.4 1770934.6 0 6750468.7 205.1232_84 C01588;C02185 Ibuprofen;Plastoquinol-1 M-H;M-H Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA 205.1232 84 2;2 205.1597_213.8 18834966.4 19989176.3 10626369.2 11672255.2 24452457.1 17752730.2 16717511.3 22031670.2 18250654.8 21147159.1 20724783.1 19632489.8 38808537.9 19392530.4 22934601.9 23065909.1 22788347.8 31210954.9 21272670.1 21487583.7 20484414.8 17691227.2 18148834 20736152 20565549.1 12925468.9 13266668.8 16306665.8 19103109.1 24957129 24812372.2 24092834.8 21573058.3 26976514.7 20002548.7 24366670.9 29962176 22654164.9 23541880.4 35893650.8 24574606.4 24279528.4 24145253.2 23682074.7 26245173.3 26634691 35374277.6 22642928.7 14889153.5 15972168.2 26761993.5 20540492.5 12732079.1 12795475.6 19997672.8 20249957 22977869.8 19621763.6 20046032.5 20193788.6 23047174.6 26394894.1 21571278.1 19209262 21706288 22229340.7 19125318.9 20444256.7 21451868 23251339.1 44432993.1 18199240 20022221.7 20508393.6 13474297.6 13872440.5 21686155.8 21799285.4 24790970.9 26189494 35102140 27392704.1 21208028.4 20898960.3 32543943.8 22102352.7 27666053.6 21229478 25963808.1 22245584.4 23708456.3 32960037.2 19836952.1 23011473.5 21249545.1 23171602 24554844.9 13557431.2 12495277.8 16773346.1 17257161.1 11825720.7 11615588.5 16069982.3 17162731.9 18149729.7 18357964.9 22388694.7 23249847.3 28006426.5 21958242.6 19800512.5 20439768.1 22632568.9 29032675.8 19588178.5 21393550.6 21859792.3 28797726.6 19173656.6 19661067.9 26524970.2 18226403.6 12717938.7 19442899.4 28634770 19166028.4 21579751.8 19674475.1 23481791.4 24370270.5 31120526.3 25032439 26772278.5 28037339.4 31518668 21347053 12691430.8 24505745.3 31688132.8 24314065.8 21945412.8 32401248.5 30935517.3 32171031.9 34892986 18163613.6 19635911.1 20872419.6 16662360.1 8340323.9 9612050.1 16124824.9 22836090.1 23075817.2 20915705.6 16303767.2 17448648.6 16327589.3 32542349.1 19703660.5 29364469.3 17261944.2 20901145.7 26285252.9 19922829.4 21930423.1 25359650.3 34265295.8 24097080.4 20848341.9 18956737.4 19927177 10681012.3 11828425 23382692.7 27108101.3 24203237.5 25359750.2 23434558.7 25328622.7 32819263.7 27135420.4 24399274.1 28772036.2 20990875.8 26658576.5 24261298 21402971.2 24272233.3 35214893.6 25002361 19736545.7 25828004.1 20502550.3 23775620.1 19276832.9 15205237.1 31803626 20871999.3 14008435.9 13959713.7 19434888.8 21950961.5 18955382.1 18780536.4 21080316.8 19021995.7 20780179.2 17084423.3 24879593.3 22294676.7 21693729.6 22816669.9 20303425.2 23020152 19835208.9 20294292.7 21054857.7 21928828.4 25752595.9 20489826.2 14226081.8 14369945.5 20807939.7 31624190.3 51065909.1 21167620.7 20266462.9 24778257.2 19461252.7 22475547.5 21367781.9 20643381.4 15181653.6 21994160.9 28063834.9 22314018.7 23523551.2 29225293.1 26199384.3 20996934 26677358.1 16071023.3 17411946 30139806.6 30842978.2 205.1597_213.8 C09690;C11350;C14132;C14205 alpha-Irone;()-cis-alpha-Irone;()-trans-alpha-Irone;4-Octylphenol;4-n-Octylphenol;p-Octylphenol;4-tert-Octylphenol;4-t-Octylphenol;4-(1133-Tetramethylbutyl)phenol M-H;M-H;M-H;M-H Multiple InChIKey=JZQOJFLIJNRDHK-CMDGGOBGNA-N;NA;NA;InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N 205.1597 213.8 2;2;2;2 205.1598_78.2 287396.8 978940.4 3093369.8 3132842.8 255424.2 241712.6 276641.5 403535.7 322027.6 216285.2 432313 275927.6 210832.9 236057.1 196687.1 332278.8 199187.1 332375.1 400083.8 280420.9 226187.9 347212.3 261316 149939.5 293448.9 3403899.1 3074226.5 246503.3 309998 408003.4 327741 386364.4 304957.2 369107.8 366133.1 267528.7 332873.2 236187.1 326632.5 364336 315203.8 179147.7 322503.3 382048 310833.7 398304.4 333446.3 348595.9 3097960.8 2953098.7 1212697.3 1163802.7 3090615.2 2688016.7 203237.8 353657.9 203031.9 208817.5 270205.7 313815.8 292622.1 420144.3 338340.5 232390.4 316029.9 269929.4 266358.8 366009.2 304082.2 230606.6 333471.7 364397.2 248728.3 294599 3466273 3224650.4 310205.8 318878 364596 298417.5 184337.7 353119.8 285689.2 226019.5 399154.5 358642.6 282919.9 199823.2 184010.2 354814.6 389324.9 298645.3 268640.3 299613.7 373585.3 198249.3 349529.3 3304385.5 2817380.3 876106.3 948592.5 3002191.3 3035491.2 399389.6 342303.8 308333.5 301604 312504.6 304880.9 380612.6 376543 294360.2 280433.6 296767.8 400965.9 279926.4 393523 291221.8 323316.2 355951.3 338638.2 306777.5 417676.9 2993147.4 261684.1 256976.2 354643.9 469337.3 367363.3 485603.1 283899.8 323551.5 321839.1 246230.6 353596.9 324404.9 292331.2 327695.3 249866.8 171850 287492.6 369421.1 218106.6 350934 335790.1 358328.8 3891067.1 3802177.9 1286485.6 833493.7 2842631.2 3064120 295818.2 269490.6 318433.3 227694.4 245147.8 303132.6 319938.8 284168.7 233898.5 241223.2 282376.1 322874.3 249563.1 263053.7 284690.8 323973.4 327525.6 329001.6 217098.5 259096.3 313955 2839377.7 2964697.8 389342.2 330674.5 372452.2 307907.6 341545.5 426858.2 295965.5 360317.3 347876.2 226264.1 314881.1 363636.4 315622.9 237135.1 377812.1 263248.6 324443.7 265474.9 380708.4 404560.8 392359.8 4246219 2656632.1 930612.2 852567.2 2952835.4 2809377 341788 315507 155446.5 274908.7 201841.7 342468.4 234955 427534.6 452012.1 329059.6 300737.5 351946.9 327987.5 304065.7 402585 263727.4 332436 115196.4 200904.6 318495.2 3108072.5 2926187.1 235708.3 316933.8 359026.8 119199.2 204350 181475.4 286927.5 356263.4 212863.9 257521.9 307144.8 346282.4 507226.9 140939.3 384655.8 202340.2 256125.3 330877.5 348168 3337628.6 3240013.2 1097974.7 232964.3 205.1598_78.2 C08211 Doxercalciferol;1alpha-Hydroxyergocalciferol M-2H Unique NA 205.1598 78.2 4 205.1961_192.8 272607 0 0 463359.6 175889.9 0 0 0 0 413698.2 271039.3 0 0 0 150970 0 0 226627.9 0 0 317135.6 0 126016 255092 297734 0 0 0 0 175636.8 188322.9 0 206141.8 0 0 0 0 327302.9 0 0 0 0 0 235566.1 0 0 0 0 187118.1 0 206165.8 225386.1 203439.5 0 365800.9 0 231808.5 244722.6 0 0 0 275682.7 0 0 0 385455.3 0 0 0 0 0 0 0 0 179906.7 203746.1 0 0 0 0 0 0 0 108813.9 0 0 0 0 0 0 0 0 0 0 183320 0 401898.4 0 0 0 208104.9 0 214294.9 0 0 0 0 0 0 375702.8 0 0 0 0 184507.7 0 0 0 342423.6 0 0 317158.9 268307.2 168995.7 0 0 0 135324.4 0 119168.4 0 0 0 0 0 0 0 0 0 0 0 232313.7 0 0 0 0 335276.8 237347.4 0 205261.2 0 0 0 0 0 0 0 0 0 308452.7 0 0 0 230165 0 0 0 0 0 0 0 0 0 0 191395.8 0 248535.4 0 0 0 0 0 197435.3 0 0 0 0 167714.7 0 0 0 0 0 0 392112 0 0 0 0 0 190673.3 187440.2 0 0 0 0 0 0 0 0 0 0 0 472269.4 0 0 341587.3 0 0 0 0 0 0 0 192637.2 0 0 0 179607.8 0 0 0 0 0 0 0 0 0 0 0 0 186623.5 0 323695.1 0 0 187149.8 205.1961_192.8 - - - - - 205.1961 192.8 4 205.8396_29 0 4128336.8 3102913.7 2631351.6 0 1261842.6 0 0 3366750 1544978.6 2365813.2 1378830 0 1632869.8 1934773.9 0 0 0 0 1718690 4244185.5 3226460.7 0 3493271.3 0 2249661.3 1582744.3 0 0 0 0 0 0 3081142.2 1402869.1 5780437.8 2396950.7 1421275.9 0 0 0 0 0 1980098.1 0 3159910.3 2500422.8 1914584.2 1944836.7 1603515.6 4851781.1 2758542.6 2841539.4 3188837.6 1594217.5 0 1792051.5 1459423.8 2216418 0 2878421.7 1611286.6 0 6003466.7 2279889.2 2264505 3777029.4 1652158.6 2474589.2 2088848.5 0 2170486.9 0 2340888.3 2579840 1549835.5 3207146 0 0 1738131.2 0 4053976.7 4984119.1 2570494.9 4125485.6 4390805.6 2448116.3 1437169.2 5498116.3 1612576.3 1599114.9 0 2584624.9 1814637.6 1830414.6 2813773.6 1115532.2 1927038.4 2236612.1 1960368.1 1286858.1 3092031.8 1821939.4 0 3562809 1535920.3 1127431.5 0 1863600.3 2483471.9 0 2604159.7 1995142.5 3128922.8 3708528.2 1145290.2 2854987.8 1188385.1 0 3563020.7 2646629.3 1984784.1 1534745.1 4431781.3 0 4064035.2 0 2065931.9 2989616.3 2998629.5 2407572.3 2280700.5 0 2274489.8 0 1851188.8 1249255.9 3622778.5 2011728.5 1302227.8 2436361.3 2599983.9 5331718.6 1823224 0 976584.3 3315888.9 4674408.9 0 6682912.7 1484823.4 1604800.2 0 1481651.3 1602086.7 1971686.8 2148252.6 1561252.6 2542262 2173203.2 2249708.6 2529796.9 2452300.2 1792685.6 4609082.8 1331683.1 2203519.9 1968541 1406099.6 2553310 2738413.5 2351117.8 1983578.1 0 3859332.8 4187437.6 1627199.3 1752521.6 0 2793970.6 1282876 1718507.5 2364529.3 3462573.2 0 2243886.5 3165182.6 0 2269889.8 2715924.1 2472448.6 3068949.8 0 1952733.2 4949255.1 2132934.9 3906357.2 0 0 0 1492417.3 5483169.6 0 0 2009953.6 5875519.4 3385007.4 2164561.2 2133481.3 1926977.9 2936545.4 4215667.8 1904753.6 0 1786959.6 2155925.7 2190721.2 2275250.6 1261428.8 1750515 4352835.1 4144356.4 2043515.9 0 2141406.7 2363394.6 2291948.5 1595905.4 2007135.4 0 3060455.4 0 1686952 1898488.1 2642500.5 2137935.4 0 0 1655324.7 1551808.4 0 1967284 2836396.9 0 2154373.9 0 0 205.8396_29 - - - - - 205.8396 29 4 205.8869_30.7 18364371.5 5225490.4 7729521 10420349.6 15332228.1 11607950.4 20799737.7 15432127.9 20145084.8 15994542.7 20819608.6 16103608.5 19391338.7 19825648.8 20562718.7 22459700.8 16813288.2 17366641.2 18673030.9 19092506.2 21931890.3 17895486.6 23569388.1 18482354.2 19684041.3 11027152.5 8682219.4 15637846.8 11013487.1 20494748.3 19573476.2 19514839.9 21510604.3 19299444.3 21228788.1 19315999.7 21672676.2 17400722.5 19570584.1 22565168.4 23001346.9 21266018.6 23353420.5 16259403.1 16229646.4 16183363 15993502.8 14779701.6 9607863.5 10759101.9 3639704 10016931.4 8244838.4 7792524.2 20744781.9 22414034.7 17476751.8 19393889.9 17737689 18352729.1 15741279.9 19933178.8 20661751.1 18654086.1 14993133.3 17965760.3 16931728.8 18795299.2 15747281.9 18126561.8 20751035.6 20212127.4 20961149.7 19357885 3437656.7 4432310 19091536 16638972 18483954 18174179.4 18864071.9 16599524.1 16669168.6 20580054 17418626.9 18932752.7 21669571.5 19456717.7 20083452.4 19173079.4 21015163.4 21534531.9 18911328.5 21180340.3 20258867.7 18776173.2 19157996.9 7510305.3 4545295.9 7153688.8 5529854.9 5618282.8 5208955 18593394.6 14653555.5 17404162.3 15932690.2 19264285.6 16404754.4 17470752 18191338.8 18489298.5 17590868.5 19739533.5 17312379.9 17128575.7 20320038.4 19658315.8 19340006.2 21788905.8 18676816.3 18227362.8 20910365.1 5312183.1 20759315.7 20303321.6 16421492.6 19397612.4 19999701.1 17864864.5 19241022.4 19399374.3 19865522.5 19227740.2 20561582.1 20462483 20634057.8 0 18382544.8 18776643.2 18489918.1 21108166.7 18809454.1 19180008.5 19101752.7 19691040.6 6214828.3 5218342.5 5639670.6 5348594.8 5418305.1 11298068.6 17985894.8 17445481 17032675.7 22944802 18887767.8 18893011.6 18369789.2 14794744 18602261.9 18984314.1 19803644.5 21653290.1 21892513.2 16979606.1 20235532.6 19050818.6 22251198.8 19078048.8 18202178.8 19224979.3 20596802.5 11033509.3 11985307.6 20958156.4 22199572.6 17246353.3 18161835.1 18014167.5 21101463.8 19575394.2 18354535.6 19981042.5 15759869.7 18154964.5 17359794.9 19427750.1 16598356.1 20287258.5 18748753.7 17469246.9 17792325.1 18014846.6 18792765.8 20605529.1 12146429.7 1895911.6 1141327.5 2593083.6 7375409.2 9196217.6 18204109 20695440.6 17870749.6 19446656.7 19369514.1 21143229.2 16556616.5 18145062.8 16946487 18343614.1 14226663.3 17889586.5 15541352.3 16944642 18307875.6 18611998.5 17099230.3 20874588.3 21106970.7 18313183.7 2696283.5 3548102.5 19646284.5 17126193.7 19201279.3 17187084.3 18889997.2 17814597.3 18924286.5 19813285.5 20294842.2 20044073.8 0 20866269.9 19941362.6 19068138.3 21621954 19985925.4 20798850.6 21642400.3 21986541.5 14886951.2 14941194.9 7634623.5 20824155.1 205.8869_30.7 - - - - - 205.8869 30.7 4 205.9416_39.8 0 0 0 2042883.4 0 761236.9 0 421525.2 2321162.8 2618445 1434845.1 0 0 0 1900976.4 0 504590.9 574721.2 0 147996.6 0 822948.1 10000.7 1345030.5 0 0 0 0 658098.9 1832756.7 746011.3 334921 1239961.7 168217.5 0 1043546 46352.1 2043847.9 0 0 3181003.2 0 346043.8 288144.5 4281981.9 0 824959.1 0 0 1033457.7 461938.3 0 0 0 2689033.3 1154315.8 485336.4 557521.1 0 0 0 2259003 1157585.2 1231223.4 0 1203541.7 394557 612316 0 0 0 0 0 89303.1 0 0 0 0 1324649.1 769.8 422557.5 1483425 604797.1 0 891981.4 603305.5 480746.8 1383728.8 0 0 875221.2 1190486.4 530949.8 0 0 4471970.8 0 0 0 0 0 2685899.5 1862080.9 0 880752.4 1147395.3 1282230.8 0 0 1257930.7 0 1477825.3 689243.6 1492041.2 1075296.8 1165681.3 513620.7 0 0 440429.2 524416.2 0 659913 6581984.8 405794.5 981740.9 776164.2 701773.4 0 624034.3 0 657500.6 949930.5 1197208.8 0 1440212.9 1816422.3 0 442092.7 0 462997.5 446457.4 526964.5 557901.1 1361192 779172.8 0 0 0 2832059.3 2635963.7 1301838.9 1664330.2 0 0 1267012.5 212911.6 1255951 869373.8 385080.6 257660.9 1036106.5 136079.6 129272.3 0 630597.8 319037.2 563404.9 0 133033.1 1985919.8 1830453 481093.1 0 0 0 158783.1 84661.5 3508365.2 537705.5 0 164620.9 2403892.8 390832.7 0 159533.9 2731455.5 2208861.5 1094020.1 212801.5 1401168.2 0 3266406.3 1021977.4 2024562.1 460934.4 1246189.1 0 0 0 0 3013421.6 454986.6 0 1591068.6 1382712.8 375952.8 415843.2 711504.7 0 1046618.6 458543.2 534847 0 0 414483.6 1430627.6 901300 663150.5 348959.8 2848428.5 0 0 0 0 409370.2 0 1512748.6 0 727905.5 795055.6 762518.5 486707.9 0 0 633282.2 944613.6 506970.7 869072.5 1561502.7 602036.5 889415 0 0 5587426.4 0 1343152.3 205.9416_39.8 - - - - - 205.9416 39.8 4 205.9498_39.6 0 1666659.4 0 0 0 0 0 0 0 592000.8 0 943085 0 1087538.9 0 0 3214985.5 0 0 0 0 0 0 992706.9 0 0 0 0 0 0 3715248.1 0 0 174029.1 2028740.2 0 758555.4 506330.7 0 0 0 896121.6 0 0 2811320.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426411.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3101431.5 0 2105831.5 0 0 778379 0 745852.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2111984.4 0 0 766735.5 0 0 0 2310815.8 0 0 0 0 0 2167629.6 400079.8 0 2210144.1 0 0 0 8646.7 0 0 193672.2 3119081 0 0 0 2003023.6 0 0 0 1840117.7 0 0 733490.4 793796.4 0 0 0 0 0 0 0 0 0 0 0 0 2233324.9 0 1933849.1 1828919.7 0 1388586 0 0 1098949 0 0 0 0 0 0 1256949.9 0 826188 0 0 741661.3 0 0 0 0 0 0 0 1059118.6 0 845255.7 0 0 0 481389.5 0 720560.3 0 0 0 0 4032145.1 0 0 0 0 0 0 4483879.8 0 0 0 674402.1 0 0 0 0 0 0 2076614.6 0 0 0 0 0 1030003.6 0 0 0 4112190.8 1192038.6 0 1754636 0 753143 0 1042833.2 0 0 0 0 0 1004936.6 928200.6 0 0 811644.5 1269868.5 0 0 0 354757.8 205.9498_39.6 C18926 Phosdiphen M-2H Unique NA 205.9498 39.6 4 205.9846_34.6 0 0 0 0 0 4553070.4 7636406.5 0 6702514.8 0 0 6345004.2 5304936 7517336.5 0 0 0 0 0 5483827.9 0 0 6086167.6 0 0 0 0 0 0 0 0 0 6776599.7 0 6547133.1 5576308.2 0 0 0 8288358.9 7324429.9 7644110.9 5931234.1 7026791.3 0 6992149.6 0 0 0 0 0 0 0 0 0 6909984 4796315 6408744.1 5797051.7 0 0 0 5406531.4 0 0 0 5338374.5 3470830.3 6104575.7 8368883.4 0 0 0 10240759.9 0 0 0 0 0 0 0 0 6331234.3 0 0 5746417.3 0 7488069.4 0 0 6693400.4 0 4667117.3 7870579.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14289870.4 0 0 13265266.3 0 0 0 0 0 0 0 67570.3 0 0 0 0 0 0 0 0 0 0 0 0 0 16642835.7 0 0 0 0 162539.4 20335682.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40854005.7 0 0 0 0 1005589.1 0 0 0 0 0 1937043.2 24823166.7 0 0 0 0 0 0 0 1791122.9 0 0 0 2353916 4847294.4 0 1260040.9 0 0 0 1848857.1 0 0 2520847.7 0 0 1815702.4 0 0 0 4385653.7 0 0 2669833.1 0 0 0 17526594.9 33627520.9 156262.9 19658115.4 0 0 0 0 0 0 0 0 0 902410.5 0 0 24511.6 0 0 0 0 0 29535731.8 0 0 0 0 0 0 0 0 0 0 1973081.1 0 0 0 0 368602.6 0 0 4928550.9 0 0 0 205.9846_34.6 C01005;C02532;C19599 O-Phospho-L-serine;L-O-Phosphoserine;3-Phosphoserine;Dexfosfoserine;O-Phospho-D-serine;D-O-Phosphoserine;Sodium diethyldithiocarbamate;Ditiocarb sodium M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N;NA;NA 205.9846 34.6 4;4;4 205.998_19.7 195763.9 189160.2 57511.8 133667.2 294543.8 129145 0 192406 0 248984.3 882090.3 191312.2 277612.5 109846.4 0 96384.7 0 238700.7 169082.4 184508.4 239932 210508.8 13131.7 99439.9 84363 0 56124.3 112863.3 522454.2 1232274.5 0 205390.7 0 97395.6 199775.3 69778.5 99999.8 76844.2 112367.1 172709.9 0 108172.5 48673.8 87219.7 0 147225.9 100358.9 94696.7 39627.1 57278.9 176646.3 0 0 0 1463424.8 133011.4 131526.6 0 144393.3 161452.5 180938.8 207887.1 142746.2 153092.4 188068.3 138231.4 117879.7 137269 179388.4 153290.1 177499.9 110676.7 125222.6 0 0 0 112338.8 142806.8 194012.2 0 170937.9 135975.1 184151 96361.2 122442.7 114135.9 132768.3 151463.3 143056.9 124089.7 117047 142847.9 96520.1 0 109714.3 142641.5 128207.7 93022.3 1107900.3 0 0 0 0 144456.9 165601.5 126338.3 243306.6 110944.7 90111.1 238937.3 225136.9 0 188564.7 179672.1 186859.5 268951.3 131221 188953.5 42875.2 113220.4 100498.2 261427.6 122099 1217586.3 91329 90892.9 227904.8 108990 170934 162066.9 0 74441.4 103614.6 74006.1 35822.3 863586.4 90071.2 0 85762.7 0 180681.4 158494.3 111732.2 1519.3 199022.5 106486.4 0 0 0 232235.6 75972.1 0 178150.4 101406.4 0 0 11146.9 209973.2 199364.4 119650.4 123557.7 164461.8 129146 67681.1 120855.5 408028.5 0 85204.2 90257.1 52170.4 117655 137642.8 167928.9 96816.6 11135.3 0 192309.1 137463.7 0 0 102016.2 252798.7 0 154241.7 242419.7 0 158658.1 1471346.3 0 77141.4 177308.6 0 371193.7 194868.8 176723.6 0 158185.8 161514.7 120090.6 0 155678.8 11539.1 443420.3 0 63653.4 207266 165613.6 165256.2 225484.4 79918.2 72854.5 86065.8 186025.6 116244.8 0 0 193786 873335.8 195406.7 14714.4 214666.9 222503.6 0 0 0 215107.9 128303.2 85246.1 85413.3 184707.2 405682.1 151428.7 74229.2 47039.6 0 0 69401.7 232136.8 63983.6 971290.2 6336.3 0 0 0 50883.1 118236.2 554416.3 205.998_19.7 C18346 4-Methoxy potassium salicylate;4MSK M-H Unique NA 205.998 19.7 3 206.0016_22.1 2652230.9 139490.5 203660.2 0 2006937.4 1686633.9 2330643.6 3248980.8 3041321.1 1884588.5 2376202.9 2677320 1952480.5 3163133.1 0 4359976.1 4138155.9 1800041 2011028.9 2043323.1 2603830.9 1883348.5 3205901.5 3234102.7 3412583.8 0 757896.9 899013.6 2637825.6 2743826.9 3232222.7 3412982.5 1696040.8 1317881.5 994175.1 838879 3144235.6 2487699.6 4296303 2825961.1 5339933.5 2279321 1306308.9 2194937.1 5934668.3 2918117.1 2397380.8 3768287.9 0 0 1226832.4 2922009.5 2213684.5 2226935.3 1268251.7 2945447.3 3015834.6 2651396.4 1926228.1 1773360.1 3225822.6 8884222.1 2485494.2 1423867.7 403908.6 1986197.5 3008996.2 3202307.8 1366700 404680.7 7213869.9 2897781 3417717.2 2310893 2320424 2641887.5 1848314.9 2680149.8 656015.4 1897183.4 1697547.1 1584546.8 1413973 381911 2889973.9 2499518.7 2005255.3 429730.3 2874841.5 938464.1 1166524.1 566357.3 1398172.5 2200998.5 2183114.7 1321980.4 1030642.8 991540.3 1911861.4 2799108.1 4153060.3 1867986.2 2499665.5 2134762.7 2711700.5 1340709.1 296309.8 597394.2 1272046.2 542477.1 1191145.2 0 3862724 3236579.9 5252035.1 5576136.8 754268.2 2222018.7 1822324.3 1435978.1 3160026.9 5489347.9 1162918.1 3034354.1 1454597.2 366542.9 1668345.8 1425683.5 1906070.5 1447412 2714343.9 838203.2 3229783 335014.8 2717093.9 468058.8 1167568.4 0 2379267.9 184470.4 1802541.7 2816731.3 2455905.5 2129815.2 724013.8 395964 3521874.1 4519514.6 4044054.7 2032787.3 1577857.4 1066804.7 2390075.7 1985345.1 0 2680362.4 9491177.4 1561946.5 2202084 2275817.5 6120316.2 2768150.1 619713.5 3927392 2833560.9 2251980.4 0 2720121.8 1785160.4 2506460.7 1889071.3 3662170.9 1991487.4 1630223.1 725472.6 1816099 723958.8 2128618 0 0 1441271 2312443 0 2700426.2 742990.5 2683788.2 1306363.3 529769 785443.8 2358739.7 1812408.2 1386505.2 2678493.2 1271226.4 2555065.9 2492971.7 1102628 1025078.7 1940943.4 2491039.7 2052846.2 2328608.8 290812.7 0 2047544.2 468016 1642320.3 2139427.4 1328351 1807125.2 1159330.4 1730487.7 2587136.4 3729243.5 609725.9 657984.4 3905111.9 618265.4 3699576.6 1754246.6 3000755.1 589337.7 4184034.6 2708189.5 0 2639425 899223.2 855726.4 6661643.3 528289.8 1849015.1 570336.6 3625075.9 3543330.7 0 3181502.1 4027131.3 428271.9 636278.2 3331583.6 4949606.4 3540050.6 2907273.8 1376777 1115904.4 1832649.2 1612722.2 206.0016_22.1 C18584 Quinoclamin M-H Unique NA 206.0016 22.1 3 206.1033_163.4 86694.6 0 0 0 206361.9 384775.8 343214.8 0 348065.6 574408.1 0 225961.5 454977.9 167134.8 0 0 253095.2 103645.5 452978.1 139381.5 102102.7 530216.7 0 0 375838.1 0 63632.1 198864.1 692225.6 58651.7 0 27355.8 227854.1 0 271523.9 292116.9 62441.2 274042.7 385437.8 197242.4 173342.7 67186.5 0 126471.2 371039.6 251453.4 0 180270.9 0 0 0 96359.7 0 99571.1 564212.6 403985.6 137541.2 153303.1 0 556710.6 338179.4 272478.2 378017.7 159144.8 565560.5 0 85394.2 477665.7 184621.7 407438.8 0 171892.9 12970.8 105686.5 3822.2 9390.2 0 385549 194733 112371.7 0 337449.1 279616.1 0 352287.4 195780.5 88475.6 0 133095.2 271997.9 0 0 45167.7 0 0 252943.3 0 472466.1 671925.9 47560.5 0 0 0 327739.6 349864.6 81479.7 376299.6 201057.3 0 453666 344145.5 124234.8 426893.6 299645 92815.7 0 173308.3 140020.7 0 261593.9 160816 0 175953.1 959455.7 0 0 0 0 73198.8 186128.3 0 295875.6 355055.3 384432.4 366935.3 32952.5 0 0 0 0 492523.5 480964.5 242821 0 346623.2 232542.6 134321.5 0 11624.4 0 0 0 168750.1 0 112812.6 0 0 0 0 137232.2 120602.9 0 0 0 125999 125955.6 127566.7 0 0 0 0 0 124214.4 1971320.3 0 156035.6 0 134584.3 160764.4 0 202923.4 0 0 134914.4 0 203905.8 272218.4 137974.5 190205 0 0 0 147567.6 0 275530.5 0 0 0 0 0 773571.1 0 239648.4 0 0 392469.6 332131 0 183711.4 159393.8 32959.7 69883.9 491162.4 34279.5 218468.8 407590.1 308822.7 516928.5 0 0 0 71370.6 1114227 349981.9 89511.7 0 0 191171.4 0 472293.8 239208.5 235002.6 0 0 0 208339.1 77448.4 0 0 173774 0 107191.6 0 0 0 920805.5 0 206.1033_163.4 C02852;C07708;C12067 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose M-H;M-H;M-H Multiple NA;InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N;NA 206.1033 163.4 3;3;3 206.1033_66.4 495837.5 242545.6 0 1763210.5 439940.2 542245 256840 0 288905.5 341381.2 0 244421.3 375639.9 387011.4 0 0 194701.7 433424.6 412683.8 358972.5 182713.1 462965.1 401795.8 249736.7 309458 299104.5 147192.8 239411.3 218998 414353.5 0 322680.4 265542.1 0 164785.9 221072.3 558553.1 317035 205654.6 82178.4 467818.4 389494.9 0 177566.8 318724.4 263161.5 0 239986.7 0 0 0 242028.2 45658.9 74402.4 254390.2 331484.5 329388 322416.3 0 625624.7 295358.7 723644.1 263604.1 201026.2 319264.1 203866.3 256160.5 209747.4 387876.2 255441.4 1559974.5 356170.7 332100.1 0 208685.8 196167.7 251405.9 333562.8 369664.9 285407.9 0 341111.2 343772.5 0 277681 220314.7 246945.7 427565.5 449642.5 339310.5 0 0 196605.1 0 0 339043.7 0 1047693.7 0 305299.6 0 35978.1 364677.5 389227.9 353145.1 261575.7 420866.7 573773 0 380512.1 417103.2 630778.2 721658.5 469638.8 430354.5 291409.1 779580.7 353873.3 0 306647.2 473690 65176.7 344107.9 744841.5 0 0 59795.8 0 292727.6 0 0 807783.5 388298.5 500427.3 0 151763 0 97116.8 0 0 387889.5 337700.4 432659.1 0 395186.9 557817.3 148296 322495.2 526937.9 0 401779.4 0 214937 0 961986.4 0 0 0 0 248557.3 434181.6 0 0 0 0 138175.1 57285.1 0 0 0 0 0 163803.6 368268.2 0 132856.5 0 170534 372716.4 0 612486.6 0 0 0 0 474258.2 394614.9 0 290614.7 0 0 0 283102.5 0 585310.7 0 0 0 0 197704.9 0 106450.3 375283.4 0 279966.7 278059 292863.9 0 234779.9 107694.8 320858.3 362186.9 388060.2 409168.6 200833.7 409408.3 250554.2 305939.7 376042.8 0 0 436372.1 189448.3 1494202.4 356673.7 326659.1 359307.4 391613.7 0 270026.4 227283 427084.7 0 0 76822.5 315308.5 251308.9 0 0 263624.7 0 368728.2 0 280643.2 0 1147304.7 330926.3 206.1033_66.4 C02852;C07708;C12067 N-Ethylglycocyamine;Miglitol;2-Deoxy-2-dimethylamino-alpha-D-Glucose M-H;M-H;M-H Multiple NA;InChIKey=IBAQFPQHRJAVAV-ULAWRXDQSA-N;NA 206.1033 66.4 3;3;3 206.1266_85.1 15917674.9 1821498.2 10189369 10196480.2 1896928 0 1736552.2 0 0 0 7395106.7 0 0 0 0 1671770.4 0 2068610.9 2856963.8 1673315.6 1809058.5 0 1710123.4 2712966.8 1735075.1 11299271.8 11503444.5 2872293.8 0 6421433.4 1645142.8 0 4618657.6 1769124.2 0 4018798.8 2153563.3 1729481 0 0 0 0 0 0 0 0 1686323.1 0 10827279 10463065.8 1852011.7 1601282.1 10121088.7 9855032.6 0 0 0 0 0 0 0 1964781.5 0 0 0 0 0 0 0 0 3565416 0 1541705.4 0 9770401.4 9727002.8 0 1604900.9 1490793.5 0 0 0 1621485.4 0 0 0 0 1567707.7 0 0 1470279.8 0 0 0 0 1528116 0 8764440.4 8681898.4 1547312.4 1860387.4 9411605.2 9245227.1 0 2639060.9 2517461 0 0 0 1861990.6 0 0 0 0 3171293.8 2312907.9 0 2118500 0 1826393 0 2487559.7 0 9201230.2 0 2220485.9 0 0 2320746.6 0 0 0 0 0 0 0 0 0 1780290.3 0 0 2429591.4 0 0 0 2357346.8 11981337.6 12193076.4 1949073.5 835760.2 9364065.6 7576717.7 0 0 0 0 0 0 0 876708.9 0 862238.3 837501.4 0 2154997.2 0 0 1238866.9 0 0 0 0 0 9263526 8140072.7 1153784.4 0 852427 0 0 0 0 1231922.3 0 0 0 8967361.8 0 0 0 836131.7 0 0 0 9264821.6 0 13153928 12889150.3 796758.4 0 0 0 0 0 0 0 0 0 0 62679326.5 0 0 0 0 9470531.3 0 0 0 0 0 0 0 0 0 0 0 0 6475702.9 0 0 0 0 0 0 0 0 0 0 86847291.6 0 0 0 0 0 0 0 0 206.1266_85.1 C01588;C02185 Ibuprofen;Plastoquinol-1 M_[-0];M_[-0] Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA 206.1266 85.1 2;2 206.1631_213 2607077 2842058.4 1492014.8 1695645.9 3356110.8 2438173.9 2352986.8 3243066.3 2500377.2 3167925.8 2935737.4 2870730.7 5441334.3 2795696.5 3286301 3459204.6 3389432.7 4474677.7 2805713.9 3098418 2871736.8 2334605.1 2495955.8 2999412.6 2938059.9 1785026 1860227.5 2159825.7 2715574.7 3493246.8 3390669.8 3354752.7 3053626 3761969.7 2860452.3 3467266.9 4452965.3 3207676.9 3213811.1 4928977.8 3560976 3478118.3 3374481.1 3312540.6 3813824.9 3795058 4984817.7 3144287.5 2242518.7 2331612.1 3766478.6 3027369.3 1886846.2 1893402.9 2660684.9 2923379.7 3225665.1 2878086.6 2916950.5 3082756.5 3293460.9 3723988 2967027.4 2540039.7 2921997.5 3120990.4 2650512.9 3061766.6 3109220.5 3262978.6 6157187.9 2666613.2 2672494.7 2915711.3 1851485.8 2037989.7 3221953.1 3116237 3649231.2 3689924.7 5033516.9 3614417.2 3030066.2 2964166.7 4678097 3172933.6 3840504.1 3107042.5 3629973.8 2992216.2 3266921.8 4938867.2 2797465.8 3251164.3 2917406.3 3089950.7 3485317.5 1888397 1738544.7 2292176.4 2420889.3 1704234.3 1575632 2240021.8 2276840.2 2551658.8 2564551.3 3206536.1 3286907.1 3946464.4 3236044.6 2692067.5 2899167 3340358.9 4025623.9 2913733.6 2972208.4 3242423 4290845 2696429.1 2797137.3 3930033.1 2755152.4 1799609.1 2888073.6 4305089.9 2540558.2 2960500.6 2809934.2 3322233.3 3437931.5 4391330.9 3572917.3 3960652.3 4005271 4686175.6 3095041.1 1774874.4 3501969.1 4504545 3613434.2 3167367.4 4401199.3 4371278.9 4311592.6 4376361.6 2613804.8 2584822.8 2831939.8 2329134.9 1097412.9 1371827.6 2470372.8 3211837.3 3115980.5 3094096.9 2293468.2 2691994.7 2629035.9 4672718.6 2634061.3 4010325.9 2559282.1 3002088.9 3557803.5 2744469.7 2955803.5 3558074 4792169.3 3470199.5 2895365 2566361.2 2825094.6 1370835.8 1668313.9 3107853.6 3707320.3 3265220.7 3426406.8 3175025.9 3535826.6 4410198.7 3758504.4 3385030.9 4022007 3009241.1 4404114.2 3336975 3170085.2 3447943.4 4775143.7 3232783.8 2697782.4 3605974.8 3259420.6 3651185 2787339.2 2190901.1 4738143.1 2921619.2 1985872.7 2011327.1 2823270.2 3019328.2 2641317.4 2668897.7 2947060.4 2883179.3 2863251.5 2680873 3619038.8 3048951.8 2995012.5 3272602.5 3003550.1 3277807.1 2790276.4 2913443.5 2871992.5 3124645 3537485 2786690.5 2000306.6 2119002.6 3006739.7 4323924.8 7310427.5 2884485.7 2771855.2 3645314.7 2830434.2 3178038.6 3086455 2980971.7 2104011.5 3119009.5 3794320.8 3304406.5 3250612.4 3940126.6 3858005.5 2811716.2 3853054 2270263.5 2297518.2 4165258 4277067 206.1631_213 C09690;C11350;C14132;C14205 alpha-Irone;()-cis-alpha-Irone;()-trans-alpha-Irone;4-Octylphenol;4-n-Octylphenol;p-Octylphenol;4-tert-Octylphenol;4-t-Octylphenol;4-(1133-Tetramethylbutyl)phenol M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=JZQOJFLIJNRDHK-CMDGGOBGNA-N;NA;NA;InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N 206.1631 213 2;2;2;2 206.7892_29.1 7252650.4 1877366.9 1578946.9 992126.1 8606240 2594905.1 3037628.8 4783782.7 4329647.2 6267638.3 3114359.7 4067662.9 4741621.2 3115266.6 4165866.8 4142779.6 4192570.2 4585839 2653161 5245182.7 3758596.9 5594497.9 3195866.4 3878577.6 3430357.3 1187033.2 1107014.1 2890801.3 6623967.2 3394838.5 5492996.6 4524074.1 3533964.7 4698149.5 2491415.6 3600108.3 3198139 3151481 4144823.2 4940480.3 2485440.6 3354384.2 3875032.6 4872253 5696583.1 2588440.6 3166740.3 5730802.4 1764170.2 1317145.7 3307105.4 0 0 2150431.7 3029536.8 3911085.7 3172334.3 3448401.1 4222966.3 3395781.5 3781092.3 3619389.8 3534891 3143811.4 4311696.4 2897700.4 4547069.1 2939466.8 4498757.8 5492038.6 3278747.9 11718832.7 3055621.3 3757011.4 0 0 8760454.4 2894543.4 2972553 4334631 3200498.6 4920722.2 5304397 3669575.2 2898929.1 4025605.1 3257531.7 4489269.1 3269431.2 3973982.3 4385973.3 2689064.6 4071820.8 3246154.2 3024139.5 3906542.3 5227566.5 0 0 1805875 0 0 0 5066540.5 2193852.2 2498440.8 4589158.4 6592914.9 2477198.7 6666618 5625699.7 5324508.8 5638852.5 4530563.5 3905211.7 3193467.3 3572134.4 4321333.9 4587467.4 3037537.4 7072969.8 4595096.4 2367290 0 2565627.9 5439377.7 3453584.3 3130712 3233899.6 5051042.5 3396812.5 3279211.4 3369324.2 3822800 3510177.4 3963437.4 3504498.8 3039750.2 2141763.3 3568523.1 3311382.4 2975602.6 6874274.7 3426038.8 2432420.3 5616248.2 152745.4 0 1670483.4 1434161.1 2183687.3 1236297.3 3171710.5 3424099.3 2993057.4 2445259.3 2973912.1 4514521.3 4495997.2 3886213.7 5228361.7 3233249.2 3130840.8 3585791.8 3531562.3 2730561.9 3154724.6 4723315.2 4275747.9 3570726.8 4071369.4 2024748.8 3801390.4 3558688.5 1842531.7 2805143 2763874.1 5556540.4 6012631.8 3945791.7 4915248 4095339.7 4059492.4 2810088.8 6615815.8 3480890.5 7540111.4 2868555.6 8384271.4 2794757.9 4029388.1 3548343 3191407.8 4970151.6 5730928.1 3484218.8 7021285.7 858785.9 2180679.5 2768087 0 5732299.8 2527744.9 3585527.1 3280730.2 3987304.9 4912165.9 4344668.6 3020948.4 2871783.4 3557085.9 5290157.8 4679676.7 5074514 2405661.9 4140122.1 3895559.7 3586184.1 4013668.6 1675320.3 3277337.5 4059484.7 0 0 3455159.3 3620384.9 3434424.5 3873868.3 3981690.2 9505465.5 3221453.7 8456416.4 3194216 4194807.9 2534220 3007349.9 5944268.2 3689469.3 3083663.4 4076893.3 3396190.2 3344209.2 3449320.8 810837.8 1299915.5 3017089.4 2840266.2 206.7892_29.1 - - - - - 206.7892 29.1 4 206.8224_28.9 1308318.1 3664691.7 4896163.5 4981563.4 2705646.8 1890424.5 6287017.3 2749858.5 2492904.1 0 2596963.3 2456360.6 1391719.1 1389799.3 2962990.2 2977655 2308409.4 4256855.3 1334390.7 0 0 0 3237790.4 3072869.7 2969036.2 5311130.2 5071862.1 885167.6 774453.1 3085928.1 3634895.1 2057545.5 1101803.6 3943555.9 0 1658201.2 1726905.5 2144284.9 8185114.8 0 2294350.8 1984624.4 2422194.8 0 0 2245392.7 3427051.4 1763458.5 3655260.5 3736094.7 3848317.8 2466249.7 2019997.5 1903496.2 1986385.6 0 4050331.6 3166342.1 0 5041294.3 1733673.1 0 0 1719988.9 0 2839059.7 5358638 2707707.7 2258803.4 0 2775327.3 0 419409.6 5339356.8 4030599.4 3375206.2 3038175.3 2184440.1 780228.6 0 277629.7 0 2816006.1 3904384 3205345.3 2144359.2 1911723.6 0 6144496.5 2175216.8 0 3783822 1056830.2 2752619.5 2277254.3 3233682.6 0 5736101.3 5063887.6 3146789.5 3278761.4 4364541.2 5014177.6 3165858.9 1292815.2 1250464.4 2704030.2 3721695.5 2670846.5 2461014.8 0 0 4543857.2 1309495.8 3396206.5 2031615.4 2234495.4 2055105.5 0 3104275.6 1507787.7 1619370 5176952.3 4652582.9 6595684.5 2372918.9 0 6746650.2 3313848.6 3142241.4 3067225.3 4194301 1013553.5 2109868.4 3473243.6 3380943.1 3394855.6 0 5324044.6 1055582.4 0 2487656.8 0 822132.9 1731754 0 2614862.4 2577345.6 1579593 3713383.8 4752912.2 2898072.1 4729997 1914122.2 0 1292894 1531330.5 1279892.6 1484760.6 3560214.4 812574.2 3312423.7 3888452.5 5280502.2 0 0 3673750.7 3249371.4 201792.7 3134992.3 3295688.1 1774684.4 5460657.3 3231931.7 3336809.9 3999820.6 1652449 0 0 1120545.7 0 5659353.2 1125594.7 4890317.2 3528192.7 1839525.1 0 3318500.7 0 2647544.9 4067116.1 3048750.3 2644997.1 4007422.9 0 0 1971577 704621.9 2015156.4 2759972.5 4015100.7 5396970.5 1706717.8 3397047.2 0 0 0 0 0 0 0 0 0 0 3716624.3 0 0 0 0 0 0 0 2546450.7 3262523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2098802.8 1666742.8 994856.9 0 206.8224_28.9 - - - - - 206.8224 28.9 4 206.9023_48.2 756595.8 0 0 0 0 0 1024748.7 462231.1 0 2070996.7 0 403513.2 184363.6 0 382083.9 240966.4 0 0 0 704584.3 465778.7 705771 443285.2 528153.5 363401 0 0 0 568277.6 199913.9 637778.5 602876.2 0 540449.6 394489 0 0 620861.5 512355.4 0 479293.7 467142.3 457310.2 509508.3 717682.2 633096.3 516700.6 478367.5 0 0 0 0 0 0 783966.1 565978.5 776344.2 516382.7 642612.3 190759.9 502949.2 0 334736.1 409446.6 917027.7 504070.9 233659.6 716991.6 1008047 848353.2 0 376452.3 406578.1 1351830 0 0 861767.2 1113256.8 485681.9 534018 62371.5 632248.3 464401.5 318358.4 479004.1 316223.6 512065.7 590042.8 293727.5 146381.7 840211.4 0 360285.6 1155307 414575.8 662381.9 395174.8 0 0 0 0 0 0 521368 449246.8 488828.6 491679 420131 559017.2 396644.8 762529.2 401893.6 754939.8 720892.7 355724.9 454037.4 0 0 334719.5 525632.7 0 0 496767.7 0 515033.8 663927.2 477271 462379.2 486180.8 441901.3 521798.1 639507.6 2051268.7 536893.3 607868.1 0 539346.3 0 379815.8 502570.1 0 429907.1 0 532714.8 0 1645033.4 0 0 0 0 0 0 0 0 455975.6 430191.9 18529.2 0 0 416100.4 473425.9 0 0 509402 0 606282.2 347442.2 588343.1 0 125392.8 326769.3 555656.5 470835.9 0 0 0 0 623106.4 370691.5 782271.8 0 710959.5 614165.3 132781.1 789885.2 687805.4 1081519.5 1083125.7 535027.2 580114.3 1182208.6 499088.2 1377995.5 621052.2 823176.4 826276.4 0 0 0 0 0 0 916404.4 403695.4 557476.6 1146012.6 356677.1 477336 728896.2 0 440232.9 288828.5 490014.6 784252.4 505761.3 410336.8 691861.8 359549 149282 171827.6 482845.7 502994.8 0 0 766343.9 188539.2 0 268734.3 525564.6 745086 779189.6 285308.4 484674 486273.4 0 1018534.1 1143153.9 1486005.3 0 0 429944 93951.8 0 0 0 0 1151751.2 206.9023_48.2 - - - - - 206.9023 48.2 4 206.9289_100.3 3608058 6715092.2 1891067.2 1867095.2 5036699.9 2334301 6766925 7324094.1 7263757.2 7266806.5 6780348.8 5261679.3 6237717.6 3910952.6 6323350.7 4850059.9 7218702.5 5750292.5 2902719 6772794.3 4495442.5 4533705.2 4544101.9 3162748.7 6830073.6 4646171.5 1569157.6 10613568.4 7301990.3 6661629.5 6934403.7 7148729 5081844.2 6327849.1 4235020.5 4852774.5 5014877.8 7062042.9 2863834.4 1521319.9 1576321.8 2337993.8 3499473.9 3625263.2 1945801 2227410.4 3828264.3 5479071 5574569.5 7893785.3 11128712.8 12367441.6 7417953 7558521.5 4166938.1 4347769.5 2882804 6048104.4 4289362.4 4275664 6400480.9 4030015.3 5436122.1 2008758.7 6312755.7 2497799.5 6753394.9 6313471.8 5894232.5 6059244.5 5987311.3 5278062.2 3221696.3 5052294.1 7284574.5 7624867.4 1163603 5097522.3 1123576.2 5053800.3 5314157.6 3393179.7 3729980.1 3940749 5471759.1 3745065.1 3833560.7 3206129.4 3945075.8 5636273.3 3560677.3 3301418.3 10188868.4 2567794.8 6214173.5 2753044.8 4507920.8 8546509.2 3545818.3 9047913.5 14363024.6 1243821 4546801.2 6257822.6 6573131.8 4518025.1 4543847.3 5089015.6 5615830.3 6001105.7 6230939.1 4323024.7 5425140.8 7006769.1 3025160 6759593.1 2092786 5286177.7 5063785.4 4965565.6 6662917.2 6957566 5133470.7 1475407.5 6440540.1 5035312.8 2165735.9 5329297.9 5305858.4 4378071.7 5404047.5 5546713.5 5856073.5 4829641 4930007.2 4844388.3 2965277.4 2531694.2 5075919.3 2912346.3 4907815.5 4573530 7169939.5 6605322.1 5326593.2 2871101.5 1078889.3 3861294.8 9981188.5 2488721.8 4971150.1 3102890.7 8595549.9 7491719.2 5686779.5 4634445.9 7983078.2 7480038.6 10184281.2 5681260.4 5236743 6709130.3 7629533 7420666.5 2585037 4835634.2 3353066.5 5652219.2 3235458.8 4312763.6 5223135.6 6796321.8 7935300.2 874740.4 2629052.1 5019008.3 3186461.7 4885706.6 4529292.7 3218853.9 5289252.5 2715929.5 5278019.7 5500673.6 2875392.2 5897187.7 6517864.1 7904881.6 5345599.3 6928609.6 3093453.7 649321 7075174 5655756 1246580.7 6958028.5 4195447.5 4579381.8 835622 1509489.3 2007101.7 2049909.8 5950825.1 6469975.8 8055637.8 5501914.5 3694254.9 3943813.9 4240224 2189204.6 4813467.8 3195345.6 6321948.4 4242631.6 5006152.4 4159937.4 3217790.7 5529323.3 7385867.7 4688165.6 3430846.8 6804637.8 4123796.1 4205176.8 4940715.9 5406326.9 6412489.3 4874711.6 4966385.4 7434767.2 3475254.2 12986455.2 6197581.8 7777650.3 3447194.1 7569755.2 6184211.1 5639218.4 1748807.9 4725281 3417986 3713476.4 4010264.4 2026675.1 5184488.6 9944321.6 5629184 206.9289_100.3 - - - - - 206.9289 100.3 4 206.9387_24.7 8441320.5 17088143.4 5909592.7 5226835.1 5607752.3 5038740.3 5007711.6 6507197.8 3535413.2 4536807.3 4545277.4 3692958.4 6486859.6 4752846.5 6760787.4 3926560.6 3988865.9 7304990.8 4591403.1 5535201.6 2154521.9 5328854 4952722.5 3961021.3 4027412.6 6242357.5 5676106.4 5678108.9 5479968.8 4051233.8 3575900.3 6841480.2 3403927.5 3118114.6 2632526.4 4895686.7 2952370.4 5584701.1 4805475 6746822.8 3748138.5 2391335.5 6378073.4 4707853.2 3877293.3 2729933.9 4777511 3989529.8 5124231 5185155.2 14210124.1 18615549.7 7686279.1 6582675 4419242.5 4567617.8 3795984 4424929.7 4695456.2 6467214.1 5338570 4430176.3 4498500.9 4867151.3 5655501.8 3672953.3 5361499.9 4592454.4 4853184.2 6018848.4 2952821.1 3904507.6 4853963.6 4568087.6 6202413 6329933.3 4752232.2 3839330.7 5673270.1 3742977.5 6936767.4 5349260.5 5516333.3 5162312.7 3210279.7 2898857.8 3030921.8 4044143.5 7649415.3 3837589.8 4766212.8 7720072.7 4299393.6 3405097.6 3331879.3 4168922.6 3530968.7 5032480.3 4358800.1 13989329.9 12649189.2 5174011.9 4821955 3821566.3 4669352.5 5151195.3 5238887.5 6212362.4 4241107.1 4624612.5 4456911.9 5116359.8 5862689.7 4132060.7 3993977.9 3256685.6 3318572.2 4353072.2 5606426.3 3973763 4846430.8 3986528.9 4333203.6 4990425.1 4621400 7073645.2 5670503.2 4354605.7 3927099.1 4670887 3723606 4374575 4552557.8 5665159.4 4304057.1 4023164.3 4607785.8 2343824.1 3102238.8 3725993.5 5403962.5 4112749.7 5417561.4 4215281.6 6840494.2 8229386.5 7940984.4 8902934.3 19783844.2 13786239 5196894.2 827004.7 7673116.3 4026743.7 5454671.8 3560470.7 2175068.1 3205047.1 4946794.7 5708308.7 4312717.6 7622954.3 4290990.9 4245213 3795873.6 4100242.9 3816932.4 2097075.9 3830893.6 2836216.4 4382611.9 4602807 2642481.9 7109977.2 3981590.9 9503929.6 3794483.9 5203166.1 3624977.3 4299326.5 4319627.4 4366224.5 3480702.6 5560864.8 5257576.8 4994073 3684600.5 8688096.3 2750567.4 5486557.8 6590797.3 5317836.3 7525237.3 7067891.1 4344131.7 5941108.2 8601574.4 7781694.2 14525802.9 15533843.6 5069817.2 5087588 4150107.2 6259419.7 2424867.4 3769678.2 5193955.7 3540472.4 2965331.3 4305236.3 6785169.8 5479715.5 2979439.2 5610352.5 4524229.6 2708566 4562671 3953171 2112337 3336322.8 6712210.6 6831002.3 6152907.3 6026637 8077647.8 7259456.4 3433361.9 6039643.9 3927496.5 9731740.4 3690623.5 7272748 4024799.7 4193615.6 1267361 3898740.2 4764436.4 6142492.7 5703948.6 2854056.2 3399757.3 3969837.7 7004248.8 5243905.9 4349966.6 13457190.3 7448932.4 206.9387_24.7 C06651 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-3888-tetrachloroocta-2E4E-dienoate M-2H Unique NA 206.9387 24.7 4 206.9436_37.6 3244774.7 1468327.7 2542336.9 2097157.8 0 0 1610364.6 0 2416539.2 3790126.8 169092.9 12071507 0 10648038.3 1243728.3 211033.1 28560344.6 0 6463094.8 1132243.4 5872659.1 130971.2 1652090 4877148.3 7478799.8 2693027.4 2835160.2 5067535.2 295311.4 0 33367014.1 0 139389.4 5614887 15281325.1 0 4668542.8 7269303.7 784397 0 1788095 14224079.3 1065324.2 729947.4 4014705.9 0 350421.8 507369.5 2091209.1 1855609.9 1859226.5 2439333.3 3561696.8 2823627.9 641168.4 1813379.1 2386473.6 2202972.2 478151.6 422340.7 902799.8 6878633.9 1808450.3 1122713.6 1011446.2 1220539.4 842887.4 1226804.2 974893 1207527.5 6165902.4 729417.3 2050423 1941999.7 3363685.4 3873511.9 2364578.3 555126.1 1664240.2 32709317.9 2191018.4 31234117.9 2901161.3 1604486.2 12901782 1043403.7 12964164.5 2033580.8 865922.1 631547.7 4536892.4 1915260.3 3781915.1 1765350.2 1483054.8 1600773.4 6257262.2 3552710.7 3562586.9 3326146.3 1918429.4 2255614 3057863.8 190683.9 515159.6 600209.1 4892055 126668.3 0 7713889.2 5383874.8 725459 6107135.2 2656938.5 185132.9 2730586.5 272268.7 430346 163932.3 27439430.9 7732970.4 568585.7 3791359.9 2548528.7 1079602.9 0 3144435 3426623.6 10698.4 6096255.1 21972895.2 700980.3 1019735 1566258.1 21012928.3 330354 4473401.8 1458932.2 26260290.2 130447.7 0 3864185.4 7568561.1 708884.5 0 0 4000328.5 4054471.1 1701840.9 4011144.9 4179905.6 5314280 2191095.5 2435073.4 2973129 6810578.9 0 24020624 19489920 0 9169155.5 0 0 5169119.1 5414111.4 1902149.1 397873 505274.9 85820.8 0 5044130.8 0 8120056.8 6364264.7 5127380.8 14346837.7 212135.8 0 1055282.3 0 666657.6 151049.9 894835.8 13275340.6 0 10477355.4 3077251.3 0 891696.1 7373107.2 126423.3 9207707 4046352.5 0 1400563.7 0 10227806.3 6420476 3237107.8 1546514.9 1873864.8 1742744.9 505281.8 34964827.4 651267.4 603304.8 1337124.2 3816795.2 2426642.7 3235727 797763.2 812712.8 662890.4 1645398.5 13701001.6 1044612.3 2769653.4 1348474.8 401428.5 520378.9 8872264.5 1258717.8 1805365.5 1629040.4 32104074.7 3966797.3 3426909.1 13950373.4 297808.4 6468364.4 1416208.3 6986274.8 292068.9 402218.6 2294253.3 720346.4 572522.8 4823938 4290179.7 3754370.8 1835008.4 1888030 8252168.8 1824330.6 1919337.1 1639828.2 2528233.2 206.9436_37.6 - - - - - 206.9436 37.6 4 206.977_34.2 0 0 0 0 0 0 2974254.1 0 4640731.7 3596485.8 10611910.7 5988838.5 3857838.9 5172653.5 3619977.7 0 0 0 0 3506667.9 0 0 3301297.3 0 0 0 0 0 0 0 0 0 3312826.7 0 4200184.9 3774180.7 0 0 0 4601429.4 4054073.9 2329139.9 5090702.9 3043135.2 0 21821468.2 0 0 0 0 0 0 0 0 0 4638299.1 3635435 3606119.8 4965854.5 0 0 0 4386319.1 0 0 0 7385729.3 0 4635672.7 0 0 0 0 6421167.6 0 0 3897929.8 0 0 0 0 0 6637316.1 0 0 4562100.3 0 0 0 0 4020118.1 0 3781212.5 5403799.2 0 0 0 0 0 0 0 0 0 0 0 0 2641648.5 0 10712455.8 0 0 7445459.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11759285.5 76653.7 0 802190.9 0 1871594.8 13232625.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25964580.4 0 0 0 0 0 0 0 0 0 0 1481913.5 16131096.2 0 0 0 0 0 0 0 0 0 0 1729627.2 1510112.3 2230765.4 0 0 0 0 0 869263.5 0 0 2035282.5 0 0 2532012 0 0 0 2425555 0 0 0 0 0 0 11532490.8 24460136.7 315336.7 13020795.7 0 0 0 0 0 2286602.2 0 0 0 1257817.8 0 0 667445.6 777689.2 0 0 0 0 19373825.7 0 0 0 0 0 0 0 713031.4 0 0 2194326.2 0 0 0 0 203079.7 0 0 0 0 0 0 206.977_34.2 C06011 Benzenamine sulfate M+Cl Unique NA 206.977 34.2 4 207.0144_37 8175742.4 20319861.7 21138477.7 19716757.7 14697829.7 9967453.3 16060771.4 8662850.5 18322556.8 7489335.7 7927330.7 28882573.5 11378894.7 19198104.9 34111500 27208717 16599229.8 19756200.4 6924001 27297012.6 35552862.6 28564619.5 27584478.1 1800077.2 52197715.9 13441627.7 12718522.8 1545797.2 36419357.2 1126883.4 14588246.4 23106102.2 1262876 26107560.5 22591564.9 587801 977659.6 44312806.5 14639942.4 9822024 15353069.4 21547325.4 24052718 18795359.9 5439425.3 24882626.9 24327050.4 12373213.9 10249770.8 10530610.2 14454282 14924940.7 12469999.9 9971162.3 33621688.2 24021136.1 11793724.6 12577073.6 42857393.1 16009980.8 22191761 259048.1 17830449.1 23645229.8 20235517.3 10339829.6 36180166.1 9911397.9 37055964.3 18308581.3 0 40802241.4 29292595.8 53144487.3 11406279.1 9345265.1 31665276.6 30626860.7 16247724.8 22003505.8 621937.4 20994990.9 9698622.9 17311011.6 13511616.7 24398724.8 17257733.4 5166831.9 11148268.1 14427919.6 21501910.6 386717.7 32064463.1 36931284.9 12913510.5 10350369.8 19171132.4 8485478.9 7668362.4 11761670.4 25879436.8 16545860.2 16056882.1 27901704.5 28688123.1 25848379.2 15316230.6 39584826.6 23941359.6 21173380.2 22064416.2 12047246.4 23632948.6 16365700.9 8057825.8 35300048.4 2200142.6 2109360.2 24004199.5 33640892.4 1704323.6 2305045.1 12955656.7 15889883.7 23853482.4 32619300.8 12629936.2 10544156.2 6525821.1 10200361.6 19807341.3 3933775.8 9202932.3 7618816 18908653.3 15971542.1 7581878.2 22677518.9 19043183.4 12727074.1 2158494.1 27464173.5 2113657.1 5209979.8 2288987.2 27170263.2 30234774.3 32633927.3 40429833.3 16385349.1 15840251.1 4976031.1 39255113.3 1753906.4 24459432.8 36997441.6 11867736.2 6122327.8 4544129.3 37668061.1 32712952.1 21440753.7 1796125.8 19216129.7 3126608.9 14549584.5 16039086.9 27764915.1 1164616 13409017.5 23722557.2 14177641.6 21492340.8 19242982.9 9209810.4 1444284.5 3073264.4 48497467 27900452.8 27468613.2 7170974.2 9559934.9 19601012.9 7787900.7 15172607.4 13847367.2 22935782.9 13119386.4 23354585.6 42132540.4 12354341 15137980.2 15757578.8 16036393.7 26510409.7 18625378.4 20470204.2 13876175.3 18244995 12908621.3 9882526 9435346 19315584.1 17011284.2 29878552 14447116.4 39903768.7 9364933 29333063.5 3598275.5 37279085.7 37845540.7 33499312.1 50962462.3 24802921.2 23842162.2 27688794.8 36255388.6 25715088.3 21549548.2 7503896.2 32095587.2 9870042.8 9768594 16960330.4 15781080 1101018.5 19949173.4 10374813.5 14689162.5 31373774 18826919.7 17233190.8 6461363.4 22294872.8 12643055.7 8007891.5 7675730.1 1198056.6 3364034.3 20818396.1 27394395.5 2845577.6 6692265.3 6877046.5 7909334.3 8946100.4 207.0144_37 C18565 Glyphosate-monoammonium M+Na-2H Unique NA 207.0144 37 4 207.051_283.7 13097347.3 8772018.6 6528130.5 7115886.3 5965445.1 4370779.5 4471222.9 5042736.4 5410918.8 6578283.8 7656102.4 5104535.7 7504875.9 5769342.2 4388786.4 7072028.6 9778389.6 8126790.4 9261413.8 11867846.6 9000628.4 6623232.8 7081008.7 6540429.8 8634339.4 13579374.4 15766514.6 12425090.1 9014138.7 11068244 13838530.2 15038799 13714509.7 13954644.9 12373349.2 7451492.5 14232199.8 14923410.1 8049775.3 12563442.9 10882398.7 9406435.2 18996601.3 11427351.2 12731052.7 8155576.5 4398392.5 10384044.6 13490544.7 15466360.2 9555942.9 12055389.3 4359215.1 14253095.4 5756466.9 9058826.8 12703702.4 8320730.4 7145302.7 8921122.6 9114639.3 14589311.9 7629098.1 6779842.6 6836065.4 11804939.8 8290966.7 6275601.9 7926123.1 14955024.5 15355339.5 17659027.5 11794831.3 2274077.4 11924070.8 14205378.7 6106677.6 4400413.9 16490958 15516476.5 7448683.3 7905757.5 14531620.2 11401216.2 10823776.8 6547441.7 7927784 7183960.7 5488174.2 6518735.7 5860377.6 9250022.2 7630150.4 10209857.1 15110040.9 15385908.4 13088874.8 7866045.1 9045029.2 9412510.8 7532022.3 7461763.5 6234611.9 5587701.3 5527733.5 9793185.9 12796668.1 7691528.5 5006821.2 5529115.8 5826058.7 8866643.1 10720605.9 12052486 8753836.2 7628986.2 14031805.8 8559686.6 11298703.4 12829103.7 6078695.8 9478344.7 11975554.2 11049493.8 4790189 8982169.4 11005262.1 10090348.6 12398066.3 10497190.4 8004030.6 8176093.8 10450284.6 12029470.6 8602561 6394920.7 10634572 22736623.7 14465546.7 10217108.6 8410996.9 6804441.1 8173057.6 9014888.7 9672911 12228248.1 15363952.4 12303183 12101843.5 12338217.9 18017040.2 11255545.3 7480248.2 4946629 12245219.5 5833973.8 3103029.8 5655337.1 6383041.7 11784743.7 11300927.2 5289738.3 11430593.6 6750015.1 9585044.1 13510856.8 11729370.8 2521699.9 9508267.6 7204793.4 10642722.7 6926022.3 8391394.7 8329750 12490996.6 6665019.8 9865704.6 7087967.2 7389013.8 17213825 11341393.3 9606576 11246022.6 15581141.4 7319117.2 9950670.4 11673440.4 16575751.4 6106263.5 7523751.2 9123194.2 9390813.3 17122184.9 15965787.3 11044881.7 4499833 11803255.6 16883162.7 10990653.2 9825504.8 14991764.6 13867529 7340529.5 7988568.2 7718235.9 10788269.3 12919137.8 8531689.2 4284765 8197987.7 7833196.4 10444445.2 10493869 4478415.2 13306754.2 9604403.5 4501818.3 8461160.1 6225378.9 9810813.7 7516815.3 15201027.1 5759290.9 16240280.3 12472785.5 11734833.2 6692030.6 12444329.1 6080996.9 10041325.8 11855034.2 4936481.7 9213157.4 10664499.9 18395117.2 11206422.3 4745718.6 12988385.8 13766576.4 12927554.4 290746.6 16625811.5 8587867.5 16832004.5 14910943.6 10413117.5 9626289.6 207.051_283.7 C02147 Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid M-H Unique InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N 207.051 283.7 3 207.0663_41.8 2122106.1 19272305.5 87173272 85156633 515360.2 743878.6 1041986.8 1028412.2 3885124.2 1134562.7 771033.1 827206.7 434833.2 540121.3 593309.8 457373.8 2251715.1 536498 2224937.9 697394.4 719137.4 890503.9 805447.4 930279.6 1371603.1 94475126.2 94028855 1900148.8 140445.6 948828.7 2480210.6 1164742.5 2355918.2 523386.1 667482.5 2027368.9 927923.7 1423390.7 2614823.6 658357.7 2804484.4 887383.7 598321.4 685514.9 1023248.1 739450.7 502782 2311754.1 87279460 83592778.9 22197469.8 22126396.1 93665481.3 89214176 1862903.7 172564.5 386124.3 403832 2021165.5 341340.8 1595289.6 848634.8 186579.6 1541636.2 1822596 540561.5 1252852.4 131623.3 2041937.2 878107.2 749758 790644.6 721447.4 215868.4 88423598.4 92546205 630828.2 1150022.4 584048.3 226828.9 1804893.9 122502 930739.2 411120.5 1203964.1 1248989.8 783532.8 709184.3 314825.3 809680.8 28314.8 1394696.9 164082.1 306329.5 535159.5 528102.7 807460.8 82019085.7 80763750.6 21042901.6 22486206.7 85700065.2 85380521 1516416.7 1058708.1 829950.3 2574863.8 1540307.2 1548029.6 1295316.4 1792270.1 3226989.6 1987712 2026693.8 1630590.3 1798087.7 1867342.8 1631502.3 1582793.3 2232774.3 2065410.4 1815257.9 1784302.2 83594614.2 1075156.8 1436524.4 2129449.1 1629913.7 1558195 1269275.7 1923621.9 2306192.5 3418524.6 3955987.2 2039948.3 1949832.7 2164491.3 961398.8 2150254 1507068.3 1497671.9 2075474.3 1967390 2611104.2 1368386.3 1580248.8 108216796.8 114050904.3 25406216.5 20512678.1 94270257.8 64321086.5 961570.8 2043764.2 1167633.5 700935.2 911633.9 768197.3 696240.7 1695644.6 828377.6 772107.7 743689.4 1350183.8 3028967.8 1892994.7 705439.6 497187.5 760038.5 867623.7 1226884 842531.5 721439.3 87221702 71861025.1 409846.9 843982.2 1763021.5 1332068.3 3808933.4 805003.8 1530508.1 729939.1 380144.9 1722151.2 711845.3 1596784 804715.4 1158190.3 665738.1 699386.1 691713.6 474746.3 1813112.5 1321043.7 3411972.8 121497212.1 78695570.7 21352502.5 22411294.9 86420199.4 87649008.6 869804.8 2720789.8 157855 739030.3 315868.4 433570.6 26960.1 221028.5 538795.7 560178 223493.8 404112.1 312833.7 297411.1 361490.4 63396.8 1300029.6 137983.6 109914.5 665310.1 88873217.4 87197149.2 2454869.9 787006.9 569091.9 177256.8 622541.3 0 158653.8 0 1665568.3 742869.1 255526.5 262549.8 0 789290.3 909145.7 289138.8 641268.6 769675.3 324348.2 84171320 80366779.8 23006362.9 2287382.4 207.0663_41.8 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M-H;M-H;M-H Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 207.0663 41.8 2;2;2 207.1026_58.1 388907.5 894708.9 1582904.6 715958.8 109424.2 1858252.8 1828211.8 847003.7 1703813.8 2469655.7 2627622 467986.5 359162.9 0 1262295.4 280240.5 854298 737230.1 2285066.4 234999.9 1470873.1 0 1703391.8 1165938.3 1438782.2 2417569 2808079 2894527.3 311226.1 2551881.2 0 348100.2 3252156.5 7181025.5 1215098.6 2820187 608027.2 1711529.5 29325.6 457887.3 1493602.1 1073430 229971.5 542349.8 2795335 793866.4 0 0 1346767.4 567710.9 1516524.3 1721350.2 4721367.6 862558.8 2494087.6 1271701.1 1029349.3 1051998.3 723201.1 552589.9 305054.7 1200936.7 1174809.1 1527617 209829.7 2415381.2 237945.2 1450081.7 372886.7 2357425.1 3455569.4 780061.3 952465.2 285982.8 1613607.3 2120127.8 0 582150.7 757354.6 620358.3 2958956.2 0 1819450.2 272480.2 3332872.3 574712.7 3137979.5 552306.1 1268719.6 738474.6 875134.7 3325765.8 429088 848792.5 17893.3 424489.6 669268.4 1861453.8 985155 2226760.2 644298.3 772551.1 676459.6 453653.5 712878.5 512904.4 1065375.5 517938.9 713789.5 1088683.8 445796.9 844923.6 586337.3 350056.5 808894.8 1151304.3 950195.1 1008451.5 461880.6 541423.7 296511.9 1120878.9 485542 559506.8 611724.9 660841.1 711950.4 407405.7 650191.8 948854.9 349481.6 1432829.9 959954.9 3046706.9 3387565 4436048.4 3950619.7 1668000.3 4084038.8 662472.3 809077.6 1453288.4 607454 1795100.2 893142.3 2908155.7 4179306.4 7937834.7 5863016.6 2331579.1 6972215.8 2221241.5 1814065.4 5061615.4 1592997.1 3305793.9 2063671.9 2444213.9 1973929.2 3965922.5 275083.4 675999.3 201702.2 675704.4 377246.1 3055189.6 907346.7 782198.8 137400 4050381.8 5201580.1 352175.1 63833.2 612104.8 677030.8 349630.4 390159.2 341821.7 505122.9 532926.3 801448.3 2826122.9 468688.1 451001.5 228442.9 282465.4 794518.4 503071.9 544381.7 236801.2 582569.7 0 253847.8 249684.7 488566.7 0 1201764.7 843307.1 614985.3 1108236.6 1184641.7 1623608.1 403185.8 3437281.5 1412309.8 423512.2 443266.3 2174966.4 2419809.2 1646827.9 1564275.4 2309418.5 2093945 252345.1 1703749.2 507336.6 3137479.9 3070161.4 461095.8 2116533.9 0 886956.4 1454077.4 2023871.3 1165471.8 1269376.2 2114454.2 496580.7 0 258588.9 1483060.2 417252.5 220044.6 205099.6 641296.9 688507.5 1333849.9 926824.3 2365718.7 1563386.1 919874.9 1225523 1395870.4 1511332.5 1512123.5 2039963.9 414125.6 207.1026_58.1 C04561;C04562;C10390;C10430;C10451;C15765;C16975;C17821;C17846 Benzyl (2R3S)-2-methyl-3-hydroxybutanoate;Benzyl (2S3S)-2-methyl-3-hydroxybutanoate;Primin;beta-Asarone;cis-Asarone;(Z)-1-(245-Trimethoxyphenyl)-1-propene;Elemicin;Coronafacic acid;Isoelemicin;245-Trimethoxy-1-allylbenzene;gamma-Asarone;alpha-Asaron M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=BPLQKQKXWHCZSS-UHFFFAOYSA-N;NA;InChIKey=RRXOQHQFJOQLQR-AATRIKPKSA-N;InChIKey=AUNAUZZQBAIQFJ-UHFFFAOYSA-N;InChIKey=RKFAZBXYICVSKP-AATRIKPKSA-N 207.1026 58.1 3;3;3;3;3;3;3;3;3 207.1678_229.7 2043849 1400589 0 2284212.6 741841.3 1924179.7 0 1775817.9 857715 0 1010469 1313291 651673.8 1280510 1165177 344899.1 1828300.1 333687.1 2769313.4 6396501.2 447763.7 0 0 791612.6 0 0 890973.1 0 0 1169214.9 385922.1 1588312 0 465808.8 0 1822040.7 0 0 3486803.4 0 924690.2 0 11823711.3 9622423.6 0 6306889.6 0 0 0 1999501.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7413227.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3920723.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10599998.3 0 8105890.5 7322917.8 3461438.7 5243098.2 4313408 4082587.5 0 0 0 0 0 0 0 0 0 370631.3 0 846283.4 1585068.7 569699.7 765829.2 284951.7 453805.4 423521.4 907786 952392.3 357174.7 2215897.6 263711.8 1370202.4 2699735.9 0 1884697.9 0 0 0 1504630.2 1930084.5 1690758.2 1541928.5 1713045.1 0 0 1768371.2 0 1738153.7 1556797.6 1591121.3 2935350.5 3301573.5 1625255.5 1619767.5 1868583.2 2316062.9 1546891.2 0 0 0 0 2034425.3 1768011.6 0 0 0 0 1843016.8 1689177.9 0 1806072.1 10962776.8 3280422.1 0 0 1732569.1 1781551 1674610.2 1598425.5 0 0 1765717 0 0 1777982.1 0 0 0 0 0 0 0 0 0 1217521.1 0 1647368.8 0 0 0 1462480.3 1346297.4 0 0 5709349.2 0 0 0 0 0 0 1409556.6 1738660.3 0 0 0 0 0 0 0 0 0 0 0 0 1343686.2 1608927.5 0 4089809.5 0 0 1474944.2 0 207.1678_229.7 - - - - - 207.1678 229.7 4 207.8367_28.8 0 6023813.4 2173139 2049303.3 0 0 0 0 0 0 3638413.6 3152046.7 0 2630716.2 1655320.2 0 2267748.9 1713715.6 0 1949196.4 0 3429194.5 0 2836228.1 0 1939238.6 1768758.6 0 2444490.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4160028 0 5860764 2119919.4 2182534 1296001.7 4341381.2 861842.7 2805964.5 2968687.3 0 0 3531910.2 1327681.4 1825080.1 2020361.9 3235280.3 2463181 2880061.2 3016500.9 3540210.9 2915882.9 1611143.4 3820473.7 1220984.3 4805890.3 1773807.6 3871063.3 2602620.6 2261506.3 3371655.9 1520462.2 1439247.2 0 4572257.2 2878204 1302242.1 2927240.2 1534583 5218218.7 2760232.1 1043608.9 1713925.2 2780848.9 3532552.8 4953596.6 3812550.3 0 2417772.4 3560869.2 1511236.8 2578889.7 3329063.1 1777116.3 2418776.4 6823717.5 4514912.2 2416904 1711349.1 4284265.1 2103716.5 3577954.1 2858660.4 0 4577010.8 2978385.6 2403434 3016545.5 3948252.6 0 1804163.9 2178269.7 1694964.8 1565832.5 0 1105353.1 2778554.7 1175889.7 2754587.4 2163633.9 0 0 2581950.7 3099118.2 1312039.6 2700245.8 6772207.4 4936410.4 1241355.3 0 4599346.4 1545344.7 3453475.2 2649031.2 1551190.5 1193225.5 4100794.1 2406106.1 3482922.7 2629115.1 2578774.2 4382862 1918094.6 4457994.6 0 2431198.2 1175979.7 2100959.5 0 2050719.2 2083047.9 4142141.4 2328278.4 3605261.3 2695559.1 1460108.4 2103301.3 3776686.4 1919104.6 1844691.3 3274050.9 1700987.6 2076078.3 4906358.4 1975785 2204772.2 2178960 3735247.6 2107535.9 2028966 4772057.1 5136855.3 3060831.4 2931730.5 0 2098844.2 2443370.4 0 0 2593977.1 0 6311876.2 3049046.8 0 2652530.1 1652865.8 1992085.1 1923367.4 6468441.6 2263284.2 1777133.3 2264088.4 2807599 0 0 0 6362639.7 4252870.4 5529614.6 0 2282817.6 1899424.3 1611517.2 3042917.4 1579018.9 2074935 2238600.5 1748377.1 1680629.1 3121755.1 2416736 1818270.9 0 2334838.6 2489370.8 2126130.4 2172366.9 1954266.4 2678687.2 5086792.2 3363550 2724114 3995273 1728748 1826183.5 2462603.2 1934550.4 0 1662375.4 2198709.9 2708767.7 1707946.6 3385047.1 3306794.8 1957988 1763953.2 5280242 2526783.1 0 0 5873083.5 0 0 207.8367_28.8 - - - - - 207.8367 28.8 4 207.884_30.6 9748368.9 2193775.7 7555892.6 5890482.7 7805790.4 7639488.6 8996576.6 8095365 9410915.9 9457214.4 9505125.3 7895865.7 10148425.7 9281132.5 10444178.1 9978682.8 8526975.3 9038102.6 10011073.7 10011370.1 10273484.8 9122983.6 10339271.6 9231739.9 9275459.8 5050550.4 5530687.2 7849926.8 7339801.1 10643024.7 9188946.6 10928796.9 10878585.1 9749507.4 9273947.7 10300413.8 10909833.9 8727048.3 9516264 10343851 11132467.9 9725200.8 10756909.4 8035433.9 8765817.4 7762579.3 7324902.9 8006051.4 4516101.4 5786367.8 2211186.5 8014070.5 9558863.3 2432397.9 9143544.7 11362458.1 8321429.2 8790466 8392785.2 8389495.8 8129878 8885315.3 8220826.1 9098378 8043349.5 10675544 9137400.6 8874744.6 8233615.5 9196104.2 9841650.8 9393709.7 10246433.3 9636515.8 801485 4472508.5 8787328.7 8281344 9254810.8 8721100 8886990.4 8302095.6 8324208.9 10199214.2 9223123.5 9612975.3 10606861.7 9173977.4 9606385.5 10289216 9255978.3 10242032.7 8566369 10012774.8 10122955.2 9785764.2 10089976.8 6225394.4 3404983.1 6403848.7 5736465 3665839 2515495.8 9072122.3 7581364.7 8459908.2 8614664.6 8740149.4 8221554.1 8636377.7 9400510.8 9374976.7 9167204.4 9672857 9300612.5 8702936.7 9729486.3 9586595.7 8812705.3 10702321.3 9216753.7 8011439.5 10028878.7 5358813.5 10191737.8 10245697.9 8196732.8 9787381.3 9824515.3 8140197.2 9938020.7 9845248.7 9596094.6 9598364.5 9876963 9784707.5 9326326.4 0 9817805.8 9361807.1 9167414.4 10548064.7 8482470.6 10333393.9 9607892.7 9834300.3 3088627 3824704.6 4073714.4 3337446.2 3310146.4 5772733.1 8941348.1 8233267.5 8788040 10751334 9405831.8 8542766.8 8583161.3 8352574.8 9681136.9 8806437.1 10433957.8 10589175.9 11231454.2 10629277.6 9725715.4 9005332 9386330.1 9903126.9 9370581.3 10326847.4 8873992.5 5149250.2 7327909.9 11215242.2 10254170.8 8266165.6 9345552.9 8957479.8 9490552.7 9378087.4 8622371.7 9877978.6 8493406.2 9072522.9 8178010.7 8819209.7 8444741.4 10241412.3 9099922.8 9371871.6 9210862.4 8390926.8 9467334.8 10957278.9 6173819.4 5463784.2 1237412.7 4250654.6 4727196 4205343.5 9773747.9 10716750 9369249.3 9719708.4 10040656.3 8729039.8 9182021.1 9075512.6 8279881.5 9143009.1 6535199.5 8120161.8 7713288.7 9344431.9 8939990.9 9164769.1 8867399.5 10314307.5 10075433.2 9601844.6 2829377.8 2859302.3 9425864.4 8512873.7 9459417.6 8868165.7 8662610.5 8760898.8 9581575.9 9461144.6 9864065.5 10105157.2 0 10313832.1 9611744.2 8724581.4 9742096.4 9828169 9645923.9 10434595.9 11513964.5 5681239.5 9691265 5318189.8 10954034.9 207.884_30.6 - - - - - 207.884 30.6 4 207.9387_39.5 486267.6 0 0 0 145884.9 0 1584998.1 129670.3 1182654.9 1318455.4 2187843.2 0 0 0 176349.6 0 306657.9 913716.2 0 2108163.1 263284.6 401887.3 0 0 0 6581591.2 0 0 489905.4 309074.2 316740.4 204490.3 612430.6 32190.5 0 551197.8 0 6896.9 0 0 991493.7 0 0 0 1347390.4 0 0 0 0 0 0 0 0 0 942038.5 1029486 530061.1 438685.8 1705440.5 0 0 0 951488 698219.5 0 839216.1 429871.8 533441.9 0 0 0 0 0 147585 0 0 0 0 1689517.1 0 0 0 2201094.5 0 707942.3 562472.3 1060769.3 0 0 0 1035566 196187.7 418111.1 0 0 1399462.9 0 0 0 0 0 0 0 0 462966.1 414126.9 802602.2 0 0 383467.4 165014.6 613424.1 2119089.6 0 1207563.4 0 2596520.9 0 0 979704.6 0 0 303633.5 0 0 117702.4 525768.4 119627.6 136042.3 460944.7 0 329433.6 0 826004.7 0 3873011.1 782348.4 0 0 0 5625489.2 19813.2 559321.9 180084.2 89672.5 236630.5 0 0 0 0 0 0 33178.1 0 424043.3 2220292.5 1878860.9 525985.4 328940 0 1080604 0 0 419664 0 3239116.6 120842.9 0 0 0 0 32495.3 0 0 1695300.4 0 0 1096410.3 255258.2 70717.2 0 5295910.2 1858303.5 0 0 0 624332.9 0 0 1556086.1 0 0 410340.1 694145.3 384925.1 48925.1 2967209.9 0 0 0 0 0 991329.8 0 734616.8 0 0 0 399709.9 0 262528.1 0 1173233.2 0 0 0 545924.1 0 0 0 0 0 0 0 0 0 0 449271.8 0 929794.2 6215763.5 533886.2 429146.1 0 0 349166.3 0 0 0 0 795321.4 384975.7 0 0 0 0 352294.8 207.9387_39.5 C17084 66-Dibromoindigotin;66-Dibromoindigo;Tyrian purple M-2H Unique NA 207.9387 39.5 4 207.945_150.5 644877.6 478196 543354.5 552290.4 585651.6 847490.4 823410.8 892300.2 736560.1 869434.4 784172.1 689104.1 980416.3 953821.9 885327.8 977339.5 1009355.7 918402.2 898040.5 953266.4 982915.4 380069.3 987623.9 657107.1 671669 548967 572062.6 792973.5 885657.4 746957.3 917939.2 935005.8 883576.3 1029967.1 1145634.3 949570.9 895081.1 983538.7 783080.6 426695.2 403108.8 405413.4 311309.8 435262.3 434037 399779.1 443039.6 475053.9 231364 249644.8 324514.1 424799.5 0 0 512011 703571.7 844805.2 819677.9 815763.6 441485.2 829165.3 287172.7 788135.1 711195.4 445546.1 509058.5 917543.1 656360.7 837032.8 552572.9 876597.7 907212.9 935193.5 575912.2 93670.8 433194.5 647294.2 476702.2 711286.6 0 488066.2 256374.8 752317.9 893622.4 823531.9 754342.8 836183 730961.9 792470.2 290101.7 729655.5 804587.4 855751.1 895444.6 935078.3 914440.8 894055 469573.5 409448.4 321336.7 414837 308827.1 128784.8 734735.5 747008.3 768591.2 515020.1 485680.7 754810.8 491349.5 559708 672784.9 583542.6 736543.6 666909.5 927804.6 736218.6 853075.2 852097.2 0 837267.7 648360.8 500194.6 318592.2 684807.7 904770.1 910887.5 585025.2 825872.9 755691.8 827705.6 658380 813635.6 569697.7 932508.9 841249.4 901434.9 538131.6 797997.6 853555.2 855951.4 821654.2 885535.8 951596.7 895126.5 447381.7 176632.4 80799.6 361347 101236.1 11841.5 741700.7 345539.1 757984.2 564412.7 868450.8 763793.4 671033.2 841645.6 786196.4 752781.7 757788.7 883879.2 785545.2 637678.5 710814.9 848069.8 764121.6 716845.8 522249.9 863337 754861.4 754074.7 241830 590594.9 739547.4 717850.9 725321.1 817968.3 790780.1 714866.9 767724 889047.5 853665.2 832530.3 755056.9 755410.9 743516.5 688275.4 853736 537588.3 814791.1 875296.1 919804 784162.7 798299.9 53347.6 22617.4 418556.3 757509.7 823818.9 852657.3 1227599.3 0 1163777.3 1215916.7 1124817.9 676404.3 305370.8 548600.2 716309.9 0 578523.6 690347.1 238025.4 294099.6 476861.2 270464.5 752948.7 605712.8 632665.1 639145.1 614051.9 367195.7 0 735610.8 0 0 673817.3 863738.6 682858.3 552081.2 804998.3 580461.9 840895.7 743333.7 940924.7 606372.6 581787.1 698148.3 695618 618328.2 643227.2 374615.9 471624.1 471779 626865.4 207.945_150.5 - - - - - 207.945 150.5 4 208.018_36.6 0 0 0 0 895987.3 3062144.6 1327179.5 506521.5 2487997.5 0 0 987765.3 1364788.9 1222708.6 1804453.4 835149.5 2229453.7 1616687.4 0 1336351.4 2051063.4 1465737.5 1502933.8 0 3509219.4 0 0 0 1754112.2 0 2016757.9 1103410.4 0 1099331.7 1257150.8 0 0 2536232.8 1776662.3 628649.7 731347.2 1560246.5 883184.2 743648.7 1529416.1 896088.9 2025079 1054642.2 0 0 0 0 0 0 1974115.4 1483862.7 479789.4 595808.5 3064445.8 860263.5 1250966.4 0 938830.1 1160097.2 1485041.8 933497.4 2715977.8 611915.4 3215148.1 1066569.4 0 2569308.8 1982559.9 4045824.6 0 0 2631076.3 3239431 971195.7 1784293 0 2137648.3 35316.4 994734.6 655684.8 1931632.4 1051219.5 637205.1 1156306.7 655974 1911922.9 0 2272902.8 2394535.9 586427.4 770706.8 1075563.9 0 0 0 0 0 0 1241794.1 1101208.2 1054006.3 1644549.6 1174147 942110.5 2016762 782716.8 2964663.5 893126.4 822307.5 3716864.2 1126276 0 0 904579.2 1197089.9 0 0 865760.6 0 837157.8 1130449.1 609412.6 2390622.4 0 828803 985471.8 0 2261368.5 0 2146878.1 0 0 0 1241124.8 1776444.2 0 980429.5 0 0 0 1548554.3 0 0 4819506.8 0 3108174.9 0 1186072.7 0 1658988.8 1187240.1 2809205.1 2565410.8 0 1284489.3 1086293.1 934844.6 0 777150.5 0 705132.1 1209998.3 1116785.7 0 945331.2 871520.5 991534.3 731478.1 5455103.7 0 0 0 1564370.9 935168.1 1034952.9 0 387706.9 1211549.1 2355047.8 2928757 1250046 957563.8 2268919.7 1130295 1472310.8 2233961.4 707874.9 1799306.3 1677344.7 976113.9 1512476.1 0 0 0 0 0 0 1108621.1 648940.9 1851689.8 647562.4 2296986.3 3315733.9 1864692.6 2501586.6 2711528.3 2268048.5 2619314.7 3933659.9 1249566.1 1381257.1 1316202.9 2082156.1 1239761.9 958172.8 668955.5 2230336.7 3965201.2 0 1010761.3 607293.5 1054099.1 863644.1 245608.3 886581.6 1374498.4 898290.1 628317.3 1206800.5 0 327964.3 1408702.7 1786328.7 0 0 937392.4 1400139.4 0 0 0 0 0 208.018_36.6 C06414;C06325;C06556;C14040;C19474 4-Quinolinecarboxylic acid;Quinoline-4-carboxylate;Quinoline-4-carboxylic acid;Cinchonic acid;2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate;Deisopropylatrazine;1-Nitronaphthalene;2-Nitronaphthalene M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;NA;NA;NA 208.018 36.6 1;4;4;4;4 208.0615_75.1 131465.3 0 0 0 177181.3 154004.7 184460.7 169861.7 171474.5 167522 196757.1 205635.1 226443.1 318804.9 739216.1 191557 258721.7 244423.3 179935.1 0 198514.8 166504.8 143310.5 148692.9 116611.5 0 0 110530.7 124133.2 0 193109.8 197754.2 101360.1 0 355933.9 0 153163.1 117864 136998.3 127805.6 159980.1 204573.8 621651.7 122087.3 160614.9 200524.2 193778.2 142372.1 0 0 0 0 0 0 304514.7 330383.9 133667.7 96421.8 163531.2 260411.2 202955.3 320046.8 238185.1 83407.9 307114.3 198203.4 174705.5 88280.6 123503.8 179583.2 0 494274.7 375415 119422.3 0 0 15617.6 300267.9 69262.3 245301.1 156551.4 201340.2 196418.8 167135.7 273681.6 223206.1 143700.9 292623.4 171555.7 75881.3 213741.4 431754.2 102435.1 109036.7 259089.3 272786.6 236703.1 0 0 184636.8 124337.2 148948.6 34437.3 146306.2 135339.7 287520.9 331513.9 222751.7 273059 263194.9 506668 153735.7 577480.3 72873.8 172602.9 229702.3 157065.6 140703.5 144365.4 192410.1 359993.4 98963.9 295009.5 0 130102.9 261291 275392.9 370389.9 230669.9 102178.9 104680.5 263907.7 169581.9 153155.7 103485.5 139092.9 346966.5 184662.6 82770.9 71201.3 150322.9 186526.8 454365.7 133954.4 206287.4 127881.6 12073.3 0 46288.3 339932.4 0 67133.1 184240.6 278780.5 150419.6 141372.2 151008 174082.2 170225.6 106320.2 378062.9 170708.4 150627.5 228421.1 237797.3 312783.3 228882.4 370904.8 83837.8 211207.9 198330.9 110259.3 324871.8 706.6 0 481615 31876.1 149000.8 211782.4 128707.6 469988.6 229666.3 182508.9 553475 192156.8 160733.6 234042.9 186017.9 181337.4 126710.4 170534.8 362696.7 137359.6 145766.6 83516.4 121678.7 39318.4 171868.3 148210.3 101914.2 0 0 143512.4 0 253476.6 221223.6 90471.2 61450.4 235772.1 212223.4 348230.2 390254.3 243238.9 310434.9 138315.8 135108 268838 239997.6 159270.1 252859.8 34073.2 114823.6 0 107645.5 306783.8 38182.6 358286.7 265062.6 96809.5 0 215009.4 254890.5 177002.8 205487.6 143954.7 122947.9 198316 270306.4 379477.9 160045.7 23600.7 399840.4 210753.7 0 57806.6 0 127755.7 208.0615_75.1 C03710;C05596;C16591 N-Benzyloxycarbonylglycine;N-CBZ-glycine;p-Hydroxyphenylacetylglycine;4-Hydroxyphenylacetylglycine;3-Carbamoyl-2-phenylpropionic acid M-H;M-H;M-H Multiple NA;InChIKey=CPPDWYIPKSSNNM-UHFFFAOYSA-N;InChIKey=AYRIVCKWIAUVOO-UHFFFAOYNA-N 208.0615 75.1 3;3;3 208.0696_42.5 0 2311969.2 10134844 10730772.5 0 0 0 1049927.9 757083.7 0 0 0 0 0 0 0 618271.1 0 0 0 543692.8 0 0 0 0 11912652.3 11927415 0 0 0 731626.7 0 667460.9 0 0 809066.9 0 750912.6 673988.7 0 619434.5 0 0 0 0 0 0 2430205.6 10667149.2 9679325.1 2469823.3 2494282.6 10750454 11516743.4 0 0 0 0 0 0 505599.6 0 0 0 784833.2 0 0 0 480837.8 868094.7 0 0 0 0 10900433.7 11006465.3 0 0 0 0 0 0 530557.1 688615.8 808464.8 0 0 1027381.6 0 457251.1 0 0 0 0 0 712394.3 0 9875189.8 9958230.2 2174221.2 2045591 9695525 9868073.3 0 0 0 0 465512.1 780251.8 0 1906351.5 3571692.9 0 0 0 0 0 0 581371.6 0 0 0 0 9499402.4 0 0 492280.4 0 0 0 0 0 2048423.3 523172.7 0 0 633858.6 189851.1 0 0 0 0 0 0 0 0 12726612.7 13083239.3 2582139.8 1715262.9 10815560.4 7047781.1 0 1278927.5 0 0 0 0 0 0 0 0 0 0 3438174.5 0 0 0 0 0 0 0 0 9649428.1 8159196.1 0 0 265973.1 0 0 0 0 0 0 930103.7 0 0 0 0 0 0 0 0 0 0 132920.5 13910050.1 8882706.8 1770601.8 1532174.7 9883266.1 9691074.7 534749.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284229.2 0 0 9807992.7 9201046.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8784908.6 8551063.8 1953221 0 208.0696_42.5 C02381;C05610;C09816 6-Methoxymellein;Sinapoyl aldehyde;Sinapaldehyde;Benzylsuccinate;(R)-2-Benzylsuccinate M_[-0];M_[-0];M_[-0] Multiple InChIKey=AIFNAMVERSBWPS-UHFFFAOYNA-N;NA;NA 208.0696 42.5 2;2;2 208.0827_132 207866.2 670569.5 137346.8 198141.3 351843.9 264527.8 248921.7 455328.1 416920.2 490793.7 413746.6 301941.1 370188.5 531799.2 576771.5 472250.7 393722.7 390336.5 837143.2 349818 291339.6 378597.6 527262.8 416539 519071.3 381026.9 241695.2 395061.1 332198 314579 505581.4 407067.9 373454.8 326771.4 234417.2 531800.9 480975.7 511291.2 299071 377299.4 286571.3 602878.9 418598.1 619337.8 303578.8 485429.9 490808.2 444532 278834.2 442197.6 547303 368032.1 145507.5 163619.1 408441 387475.6 357608.1 537002.5 395953.4 256622.5 369953.9 569118.7 350144.8 598479.5 446656.8 453551.2 567610.9 246006.7 381877 296311.9 492147.2 566873.5 321162.3 699715.8 241784.9 153401.6 175518.4 344902.7 446449 640646.1 371996.4 422072.8 492054 283302.2 362686.5 366271.7 355612.3 609471.3 579370.3 450299.5 492785.3 324496.8 442967.3 381048 652810.7 404552.6 410828.5 437949.8 503885.1 398732.1 482078.7 340020.5 244083.9 340177.4 519476.8 428750.1 547609.5 400399.7 245167.4 249888 465478.3 313265.8 321889.3 352058.7 710640.4 555526.9 302653.6 183187.2 462297.3 632092.6 251434.3 213714.2 347964.3 388428 203435.2 368855.2 812260 501591.9 416365 423087.5 561820.5 417989.1 662437.4 403520.5 270999.3 300151.6 472288.8 462494.3 348812.9 428455.3 558340.9 431196.5 305291 337643 521129.6 575916.8 391619.1 361377.8 301932.9 467465.7 184783.5 439304.5 615826.9 304779.7 471519.1 130483.1 505923.9 193935.7 348553.4 158441.2 267509.9 553172 450842.7 226126.5 432729.2 481090.8 507674 525062.2 451292.1 341994.8 349579.8 414002.5 578984.6 304697.2 362385.9 254369.9 399001.1 261846.4 443729.8 432577.6 600616.3 575172.8 412885.8 426966.1 529021.6 398536.2 432045.4 516573.7 272350.1 551820.8 519489.9 835841.2 387490.9 398832.9 387269.1 377629 323313.8 376654.2 441406.4 477183.6 160423 239876.8 373291.2 441874.2 436732.4 561396.5 295462.6 527846 168888.6 294953.3 557883.2 299359.4 268418.2 250915.1 195372.1 435465.3 553056.7 525103.8 332717.2 506560.9 595313.7 389228.4 314976.9 253661.2 570792.6 607879.6 521155.9 488763.6 445291.1 455149.9 454439.2 513616.7 319505.2 540607.7 513229 414378.9 594793.2 691739.6 243382.1 355472 357532.9 189347.3 540049.2 348798.8 528535.3 360180.4 308412.6 208.0827_132 - - - - - 208.0827 132 4 208.1342_67.2 0 0 0 0 0 129518.4 0 0 0 0 0 420453.3 197084.4 95318.1 0 0 0 0 0 0 0 159479.9 0 200409.6 0 0 0 0 195230.1 0 0 0 5843.4 0 323839.3 0 101700.8 0 216659.7 311366.3 0 426981.2 0 0 0 201086.2 0 180637.4 0 0 0 0 0 0 0 0 0 0 0 0 0 144297.1 0 92592.6 0 0 0 0 0 0 221025.2 278924.8 298025.2 50189.3 0 0 205134 280180.4 0 0 0 0 0 252508.1 0 0 0 0 0 0 0 0 0 102381.2 250615.9 0 0 0 0 0 0 0 6781 0 0 0 0 23525.4 0 0 0 0 0 0 0 0 647701.1 728475.7 28110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22729.1 0 0 0 44895.3 0 0 0 0 0 0 0 0 0 254686.4 0 0 0 0 0 0 124685.7 0 0 0 0 116617.5 0 0 0 0 0 0 0 0 168604.3 0 0 0 0 0 0 79058.9 0 0 0 0 0 836748.1 0 178078.6 136869.5 0 0 0 86553.3 82055 0 0 0 0 0 0 0 0 0 0 0 13190 114909.8 34701 32514.7 0 0 38394.2 0 4753.4 0 0 0 0 8582.1 0 0 0 0 14958.5 0 0 0 0 0 2648602 0 0 0 0 24711.4 158605.6 0 0 0 0 0 0 0 0 208.1342_67.2 - - - - - 208.1342 67.2 4 208.7863_29.8 3418009.3 0 0 0 3943902.1 808639.6 858723.2 2439742.8 2283650.4 3439471.3 2066872.5 2053662.1 2693499.3 1695085 2365276.3 0 2876531.7 2099296.9 1215960.6 3393833.3 2580971.4 2533150.6 0 1991289 1872051.3 0 1670405.8 1917197.4 4257831 1503196.7 2880798.2 2617587.8 2087552.4 2353466.2 1068429.4 1713066.7 1059703.3 1520917.9 2329150.5 3460379.4 2247156.6 1619088.3 2103500.4 2121414.1 3022418.3 1735437.6 1784441.1 2792403.2 0 660546.6 0 0 0 0 1459417 1903661.9 1580263.9 2150571 2288311.6 1722549.2 1969394.5 2611262.8 2476483.4 1867466 2691707 1300861.8 2631605.8 0 2321146.7 2976754.8 2373773.1 6248349.9 1932677.2 2037501.1 0 0 4546655.4 1265538.5 1349015.9 1951795.9 1435230.2 2379363 2868402.2 2375688.8 1896256.8 2359008 0 2480421 1461925.6 2512273.4 2371249.2 1749300.5 2348787.9 2051368.7 1412533.1 2251187.1 3015829.5 0 0 0 0 0 0 2623873.3 807736.2 1290773.3 3084595.2 2482189.9 1612352.5 3291819.5 3572839.3 3524750.4 2327724.4 2335151.1 2701503.2 1552150.9 0 2722248.4 2743984.5 2011268.2 2930017 2408266.1 2023560.7 0 1702777 3143408.3 1226687.9 2442979.9 1346220.5 3070783.2 1204941.7 1557389.1 2072622.3 1970425.7 1270680.3 2384291.1 2198025.7 1769008.4 951876.7 1652737.4 1108994.2 1611573.1 4024443.9 2751508.6 3164761.1 2784451.5 0 0 0 0 0 0 0 2330242.6 3144122.5 0 0 1472155.7 1889595.8 1071627.7 1842340.4 1869032.9 2512039.7 1221385.1 0 2707268 0 1883086.9 1533985.1 1897412.5 888630.2 0 1936441.4 1290160.4 0 2299340.4 0 3109710.4 3700453.8 0 2224220.5 1502194.7 1878091.2 0 2076106.9 2364784.1 3799704.3 0 4561834.6 2208910 0 1186374.3 0 2843380.7 2846866.9 2031753.5 0 0 0 0 0 0 1494657.4 2568461.6 0 1668207.6 2458960.1 2252476.2 0 1972209 2675528.4 3708651.9 1914668.9 1882431.7 0 1586245 2044444.2 0 2285064.5 0 1270210.1 1866973 0 0 0 0 0 1633860.7 1275072.7 3304682.8 0 3345653.1 1390510.5 1597999 1637158.8 0 2967499 1176336.1 0 1832513.1 0 0 1803175 5383472.1 0 0 2291719.4 208.7863_29.8 - - - - - 208.7863 29.8 4 208.8453_26.4 92473279.6 35686336.3 42685514.4 39714912.8 73758336 66472943.9 97366288.7 75498469 80210552.9 81128933.3 102025774.1 78874143.5 81399311.1 82662343.6 90068754 93882445.8 75877462 79732106.4 85928313.2 80595875.6 84898356.7 80027897.4 89434992.1 94427362.7 89397488.7 39968533.8 40024675.8 74651280.4 78989246.4 88161026.7 81740069.2 77569984.1 89224044.4 84358114.4 59549547 84283235.3 80859984.2 81282441.2 83565326 78631886.3 91310853.7 79592593.3 81810023.1 67437076.3 75676597.5 94293912.7 66070174.8 67658905.9 43234342.5 39790934.5 35205852.8 33188567.4 52969799.7 45690647.5 81491405.3 85884786.3 76803718.9 78932960.5 81844652.4 78485789.3 78386108.5 107825020 91672086.6 79602466.9 80031642.2 95286541.8 77348646.5 82484394 91734867.4 83646041.8 94799578.7 72178557.2 74913492.8 90470772.1 39856931.4 48141823 84892783.5 88259571.3 81234342.6 70643861.3 78773274.3 81284052.9 91285849.4 82613364 88612436.2 69902783.8 88894822.7 85415575 79872537.2 70792892.4 91984365.1 84919513.3 61991619.6 80280974.8 76198797.9 74097913.7 74764502.1 32881022.3 40912325.1 26881187.6 44992941.1 49398629.8 41023044.8 82610697.3 77277815.8 77860517.2 88062881.6 71743959.5 78086070 80207287.1 86632989.6 80093792.7 82036074.8 86467116.4 82019363.3 74365534.7 85906522.1 88444285.5 81781257.1 75117977.1 74822313 90595980.8 85741759.4 44522176.5 84379398.2 80173348.2 97585193 83319013.3 81115513 74578619.5 70458589.2 80709189.3 83620880.2 77253700.5 76047495.6 91272396.1 78986236.2 46290122.7 71045587.3 77736185.3 82869617 76417463.1 75254325.2 76413388.4 87408679.9 111039251.5 65057219.6 74101620.2 44908988 29699001.5 49964078.2 31134966.6 74325939.7 77104664.2 67303008.1 76961607.8 71361691.6 71113223.4 65087617 79522794.4 70877302.5 72544875.9 85085178.6 86541142.5 107828926 75457032.3 78062874 73914178.3 92550605.7 91101761.3 75440550.7 88333923.7 87496239.7 55846239.4 29562391.9 94435124.6 84740054.4 84140866.9 77483133.2 84173171 92325650.1 82639759.2 74251648 83330229 72696017.7 77456876.8 93273676.5 73737564.5 85989190.4 80712603.1 76516130.7 101322148.3 74834476.8 70717060.8 106749398.1 82212911.8 76746275 42780469.5 28642458.4 40264422.9 47678119.8 48028967.3 68838387.7 78018354.2 71698422.2 74449686.2 76480887 73024400.2 67852344.5 68428057.3 69504253.7 73215601.2 76192507 71811523.2 81637785.9 68942355.8 71409312.7 70777630.7 66746233.7 83045074.2 83760607.6 70907658.6 50631260.6 49301107.8 114375162.6 110250458.6 89615230.3 85784058.4 97249889.6 84829264.6 87629314.3 63707698.6 94525435.7 66715872.5 53418837.9 95876261.2 81278453.9 98193877.8 113599989.4 99952191.4 116773151.3 87447476.4 71310798.7 51759413.8 49690365.1 43711936.4 98926841.8 208.8453_26.4 - - - - - 208.8453 26.4 4 208.9212_153.5 6696710.9 3507210.9 2072490.7 6487547 0 5287537.7 8364601.2 4093395.4 8012038.8 0 0 8067269.4 7727139.9 7970812.4 5041830.6 8943419.3 8403914.5 7392803.9 8617752.1 7794141.8 8651454.5 8008006.6 0 0 5201893.7 4159736.1 5402532.5 7540988.9 6662181.4 0 8377522.8 8070982.7 8431123.1 2983211.8 0 0 8385234.6 7398208.9 3045570 31147100.7 0 16409519.9 7233237.6 2852585.1 0 21364451.5 2994682.8 5801419.9 4939961.8 5959877.5 5669238.5 3086264.4 2961266.1 3168779 0 20892953.6 7937267.5 7202317.6 9895357.9 0 7832083.3 9030836.6 4283385.2 0 5635711.3 0 7832953.3 8513346.4 0 8721324.1 9232090.4 9415012.6 7909667.7 9772370.2 882417.8 6556486.4 8792887.6 8289562.2 7983183.6 0 2860159.8 0 24512411.3 0 2405151.7 3567919.6 0 1596609.7 9487977.2 2765297.6 0 0 15999928.8 8533061 0 0 2970839 9079586.9 1039725.4 4305034.4 4209006.3 2836818.7 3255883.7 7696225.9 0 6820390.1 0 0 8779899.5 8859379.5 7318036 0 7829720.4 0 0 0 7659817.7 7844017 0 7044558.5 8164313.4 0 3654096.3 5575551.6 0 0 24228974 0 0 0 0 0 0 0 8248534 0 0 16685289.3 0 0 0 0 312170.7 0 0 0 3021082.1 10432935.5 5386334.2 12545503 3203018.4 4899922.8 8318838.6 5892208.1 0 0 6536555.8 8331139.6 7736582.4 7483306.5 0 0 8530343.2 0 0 8067533 8405298.6 3093416.2 6890357.8 4178416.5 1061061 0 0 6216566.2 7095425.2 1494105.2 0 0 0 0 8461275.9 0 0 8548241.4 0 4480864.5 0 0 0 0 0 8170244.4 0 0 9014604.2 0 11567373.5 19102059.6 9701930.4 3884941.4 4919641.1 4960540.4 6078243.8 3971203.3 4995297.5 0 6178262.6 2089681.8 11608795.5 14271288.4 0 15925787.3 3275532 13037952.2 5803391.3 0 12383759.3 22990011.6 0 17589891.9 14431836.2 4148654.7 4315792.5 4217775.8 2159832.1 0 0 0 0 5750797 0 3506183.3 3990244 0 2122184.6 3820945.7 0 13108459.4 22561348.5 3985789.4 6496214.8 4452568.2 6157300.9 5319876.1 4906075.1 4416111.6 4754538.1 208.9212_153.5 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M+Na-2H;M+Na-2H Multiple NA;NA 208.9212 153.5 4;4 208.9346_177.7 26549151.2 1874219 12030166.4 8047485.5 12277288.2 13130064.4 5781442.7 11914195 11796084.5 12760855.3 0 12305323.4 8471594.6 12953007.4 0 12172627.4 9511672.3 11170672.2 0 13047942.8 10895112.8 18963750.7 12250703.8 0 13262795.5 9276187.7 9247218.9 10765683.4 12058774.7 0 13251460.9 11071281.5 10293815.5 12224537.2 10390384.3 11267766.3 12806858.7 11917168 9806497.7 27560942.2 28592576.8 20395630.8 19277335.1 17096753.5 10049773.3 17391023.1 16887014 16372173.8 12291308.6 17033974.4 13646229 8072419.9 10188464.8 6882236.4 1827881.6 2189560.9 17349081.1 2155167.4 3903015 12865445.6 13418948.1 17976924.2 11556820.6 10635610.1 17250658 19168549 11744593.1 17187296.1 13876999.3 19050597.4 16811664.6 13329550 11843017.1 3966624.6 10580386.4 10342071.1 21553133 17224071.6 9887045 11162616.4 8452682.1 24054567.9 22421235.2 15389766.5 8474731.6 8858264.5 10510669.8 22598535 20330546.4 15163865.5 20546549.5 20380322.2 13655348.8 14010893.4 15128744.2 19352012.2 19664104.8 10468736.6 10065479.7 7987653.3 530473 379038 855511.7 16027832.8 17600951.3 17933460.4 18948540.1 6328647.3 20058559.1 17717010.8 13155816.4 12444282.1 11372122.2 16261482.9 10892342.6 11747317 18109963.1 7395435.3 13068550 16158639.6 9057271.6 13367758.8 19176789.9 12338822.5 11892187.2 20290033.2 15668450.1 15881346.5 20600614.4 11196557.1 19065439.3 8404558.6 14926292.3 17785000.3 14134859.4 14726852.3 20156751.4 12340589.9 19608466.6 24604708.2 13553493.5 9078105.7 14458469.3 12940144.9 20382673.9 7079834.5 12791144.8 11767244.7 4630643.1 6392696.8 3924690.2 10250816.5 11925221 4828973.2 13735303.5 9169351.5 15751761 16099983 12522412.1 19983816.7 6561516.4 17587564.1 13087222.2 20707776.2 12408929.1 14116140.7 19198631.6 6022311.9 7521427.4 16453475.7 13614396.4 19961727.7 14045810.3 14821008.5 3953036.6 11202132.8 0 20472333.1 19882536.2 20103418.5 20566990.3 14014225.9 16154164.3 10799732.7 0 16144616.5 7820002.5 21366630.3 14123262.5 21447955.8 16557041.3 14474484.3 6590227.4 22125347 15434116.7 22706372.3 17557279.9 13289241.1 12318085.6 5301206.6 8615237.3 8764160 8757437.9 504691.9 13334343.3 9085028 4450355.2 23412763.4 22166544.1 9501578 22544371.9 25551132.7 20124300.8 22615914 9335709 21776987.4 17160867.5 21993448.4 15005961.9 9613484.2 21446831.2 22034224.5 13375847.7 12734975.2 15445509.8 8858969.1 12855877.2 12863264 11161488.4 13770603.6 1438837.9 16437393.3 13773436.7 10348059.6 12122481.5 7262609 22572190 14872203.1 6840997 19135295.5 15694563.8 19401443.5 12703948 14422569 14232668.2 13707752.7 19594597.3 208.9346_177.7 C11510 246-Trichloroanisole M-H Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 208.9346 177.7 3 208.9373_41.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955321.6 0 0 0 1298504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783871.3 0 0 1695301.8 0 1214200.7 0 1010087.5 0 1665055.2 0 1622206.8 1534942 2943596.8 1958718.6 0 1449617.6 990881.9 3369389 0 0 1899164.2 3053392 0 1906360 0 3062237.4 0 0 0 1778980 0 0 0 0 0 0 0 1667887.7 0 0 1472161.7 0 0 0 0 0 0 1686416.2 1434293.3 0 0 1864229.5 1320345.3 1486195.1 2173065.9 0 2598722.7 0 0 1553277.8 0 0 1301767.6 1208082.6 0 0 0 0 1200185.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751769 0 0 0 4451848.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3090863.8 0 0 0 0 0 0 0 0 0 0 1831212.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1414177.5 0 0 0 0 0 3061991.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.9373_41.5 C10922 23-Dimercaptopropane-1-sulfonic acid;DMPS M+Na-2H Unique NA 208.9373 41.5 4 208.9405_38.9 80397.1 0 0 0 0 0 2377212.5 0 1724549.8 243345.9 0 1335654.7 0 1150399.4 1662340.4 0 3884692.6 0 1387274.4 1090685.7 424011 0 736214.5 988715.9 506832.2 0 2015933.5 311899.2 0 0 4805342.4 0 0 477545.4 2097046 0 494343.3 532113.9 3995387.5 0 10630.7 1507120.6 0 1587853.7 786552.8 0 0 0 4030670.9 0 0 0 0 0 0 0 0 0 0 0 0 686730.7 0 0 0 555836.1 878523.3 0 0 0 896554.5 0 0 0 0 0 0 0 1914626 2865569.6 1589227.5 2716105.3 0 750974.7 906598.1 0 848156.2 0 0 0 1184007 0 596776.1 981849 0 0 719986.4 0 0 6386332.3 0 3826515 0 850240.2 0 0 778626 0 0 990461.6 630055.4 0 778315.4 1112788.6 0 590010.6 0 0 0 3668740.2 874796.3 885500.2 498981.2 0 1194379.8 0 967679.5 677445.2 0 564567.8 2848368.9 0 585087 3039982 2390968.4 0 539682.9 183289.3 3133532 0 0 448403.7 935082.5 0 0 0 1627680.2 5724288.3 875731.6 568789.1 1222531.7 1743276.6 518496.2 1854124.2 1048188.7 732052.1 0 2111965.2 1494176.2 0 826925 0 0 771846.7 1527975.1 1626766.7 4492077.3 1714875.8 0 0 1261948.4 0 646492.1 798989.6 3424485.1 1167650.2 291619.5 375149.3 819776.6 0 0 0 936906.4 1109352.2 0 919225.6 1156995.2 0 0 901867.3 0 868389.1 436824.4 409069.2 2001275.8 0 6373694.8 3784189.8 0 0 0 1468606.2 0 6419866.6 0 0 411653.5 621733.2 420740.8 1703727.3 0 0 0 471031 2184195.4 0 491699.6 3017380.7 0 0 1471264.7 1108778.8 0 0 5523210.2 670813.5 569587.2 2374916.8 0 1035039 852319.9 999600.6 0 0 403524.1 0 0 860892.9 2019806.8 629917.8 927490.5 744363.9 1178712.7 2049286.6 2597257.3 0 829564.5 208.9405_38.9 C03918;C04625;C07095 24-Dichloro-ciscis-muconate;24-Dichloro-25-dihydro-5-oxofuran-2-acetate;35-Dichloro-25-dihydro-2-oxofuran-5-acetate;25-Dichloro-ciscis-muconate M-H;M-H;M-H Multiple NA;NA;NA 208.9405 38.9 3;3;3 208.9535_28 6222291.7 13265552.6 4972775.9 5255736.8 2847671.2 3004400.6 5235363 1754125.1 5468285.5 2582022.4 5137806.6 2184907.5 4126928.7 0 0 3109065.3 4979057 3071060.5 1436795.9 6029535.8 1970094.7 1482155.9 3314647.6 0 1514816.3 5615273.5 5526652.5 2587041.4 3393694.5 8867122.6 3091432.9 630349.1 3294425.8 999381.4 432474.7 925375.4 6331257 360443.2 10740338.7 4593204.7 1208593.4 0 1762813.6 0 0 1269099.2 7054798 6172117.5 3897593.9 3660614.7 13803700 14982760 5758807.1 5584736.5 2873584.3 4083413.7 1912963.1 1733533.4 3085855.1 3923886.8 4460472.4 0 1388488.2 5067957.9 2110139.4 0 4070386.7 2406152 2749480.8 1917185 14036501.7 2349726.3 2315813.6 2777595.6 5282239.5 4219196.7 4672358.6 4048277 4262309 4078482.9 2928894.6 7004410.7 1637248.1 1681375.6 7221269.9 1218271 1762434.9 3122513.2 3590387.6 0 8268358.3 5120482.9 2146397.1 1336793.2 2377302.9 5452347.9 6617429.8 3542733.1 3247948.6 12811695 15014823.2 4428939.7 4815172.9 2721810.8 3390502.2 4128613.7 5119653.1 5782634.6 5721827.1 2308173.3 4779878.7 4273907.1 5090083.3 6651416.4 2588971 0 629215.1 4225638.2 2468155.4 0 3514298.8 0 2166225.5 4325384.1 2192163 1604344.1 3114000.3 4223591.3 4320818.6 0 0 588695.9 3185968.7 0 8549995.1 3812046.9 10313707.9 195608.5 3072652.1 2925842.3 3137498.3 1695012.1 2169271.9 2591642 3186903 1853001.7 4743326.1 4634272.7 14373384.5 9774438.6 2545865.8 9117935.6 2919847.5 3048142.5 1153817.9 3436240.6 10831756.3 5933515.5 5300085 0 0 1963939.2 1757369.6 0 0 0 0 0 821752.6 0 1763279.5 0 3505900.8 2373333.5 1242160.6 3978315.5 922570.5 4082141 3965929.1 0 0 0 0 3002022.8 6582395.4 2987235.7 0 4151586.9 0 6003429.5 5900429.6 0 6096386.3 5144377.5 0 0 1674699.5 2247893.5 10318755.8 11541402 2723642.3 2727257.3 0 0 0 0 0 0 0 0 0 0 0 0 525599 0 0 0 0 0 0 5218262.7 2781746.7 3095730.7 1380584.8 0 0 0 0 4621993.9 3240812.3 5497439.2 0 0 0 0 5756112.1 0 4352956.7 0 0 0 0 8503290.5 2492921 5225268.9 0 208.9535_28 C12935 Calcium glycerophosphate;Calcium beta-glycerophosphate M-H Unique NA 208.9535 28 3 208.9737_41 440075.3 1901629.4 0 0 654525.2 628534.1 341715 671931.5 1487923.4 535144 878536.5 893193.4 521150.7 546815.1 416548 464412 639635.2 737886 1722552.9 793820.2 420440 875753.1 431516 1761848.7 333172.6 0 0 1620424.8 1045975.3 876397.4 656032 509102 511341.8 1113387 491699.3 712605.3 675077.5 370524 918127 621367.3 1814997 1322409.4 450912.3 578573.1 1301651.7 939863.6 801327.4 1083629.4 3022568.8 0 2598151.7 2821389.2 1598717.5 0 1580515.8 547849.7 354832.1 483805.7 747887 1335905.3 1078116.5 708784.2 941946.5 601676.6 1489041.4 744956.7 919109.8 538993.4 1217812.1 1405561.7 751520.7 390864.7 305353.3 673088.2 2337926.4 578658.6 262935.8 775472.8 571069.5 938914.3 986116.9 1183996.9 966664.1 327452.5 2069790.4 418055.7 658791.6 402579.3 1307260.1 266534 604273.7 924379.8 729116.3 598407.4 409947.8 599118.8 459424.6 0 1801980.6 1173763.6 1982941.3 284014.5 0 1080138 1302213.2 1198217.2 456563 715478.7 546488.9 643915.1 422667.3 734281.7 649330.8 490766.3 1281506.6 377650.9 1311200.1 1499524.1 535915.1 953347.6 443334.4 871116.8 1468968 1912053.7 361285.3 740743.9 276705.3 1072057.9 1107322.7 443048.7 1904118.3 0 1223594.4 2586656.2 948876.8 1170342.1 430061 141388.9 564997.2 638379.3 657622.2 473259.7 504630.9 903251.5 1807671.2 607105.7 990275.4 2765105.5 488341.2 0 63884.1 0 0 700281.3 0 1082358.5 158591.1 0 1247843.6 863442.9 805849.3 940373.8 422578.9 1480428.8 0 3401719.2 470533.7 500503.4 782433.2 787164.8 431124 2020545.1 1090447.7 0 0 0 447338.6 526383.9 835925.8 1157198.5 756891.7 0 1317811.7 679302.7 1446109.5 556301.4 884539.6 494697.7 878268.2 511178.6 1433553.3 624336.8 1238082.6 1515045.3 423173.3 473574.9 0 0 1240162.2 1620833.6 0 0 623036.2 803931.9 851801.6 879170.8 518030.2 454079.3 1278916.4 1453418.8 669715.4 807499.4 635815.8 696332.9 502400 430477.1 532765.8 1767861.9 376760.7 777086.3 798279 619996 0 0 893555.7 779697.4 1337162.2 510359.7 506061.6 750684.8 1070372.6 617419.2 1646442.2 352670.1 465447.3 550503.5 645727.7 1532274.7 3043159.2 547352 541440.8 1009460 1341101.8 0 0 2793289 396503.9 208.9737_41 C01243;C01245 1D-myo-Inositol 134-trisphosphate;D-myo-Inositol 134-trisphosphate;Inositol 134-trisphosphate;D-myo-Inositol 145-trisphosphate;1D-myo-Inositol 145-trisphosphate;Inositol 145-trisphosphate;Ins(145)P3 M-2H;M-2H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 208.9737 41 4;4 209.0044_128.3 398565.5 1211093.5 251948.7 295252.2 805605 634874.9 283062.4 286298.2 437187.5 650423.3 756818.3 363012.7 1040642.2 615834.8 1024862.3 521333.9 641429.1 652639 529645.6 510202.3 512391.2 569964.8 723385.8 370222 740239.2 709743.9 307227.2 491039.5 0 348056 573767.3 495031 523720.4 355893.1 813396.2 540593.6 1032580.5 599756.3 567405.5 792250.4 319808.5 395669.7 478881.3 623309.2 764571.7 510872.6 488190.2 485163.9 348519.3 304804.7 459062.2 333177 323332.5 223354.2 569048.8 535892.6 788711.3 394493.6 855137.2 925263.9 715833.5 1101759 957432.9 555025.1 1063151.9 514384.3 770370.6 701836 551191.4 478126.8 446037 833770.8 561825.7 569815.5 299253.8 276786.1 458583.5 632923.5 217349.8 599102.5 713894.9 863987.1 309998.5 744490 877681.6 579624.5 365827.2 507539.6 523036.4 563476.4 662625.7 624027.8 406877.2 409682.4 474711.6 696466.2 722951.9 334179.7 310775.4 246640.4 308130.7 476277.9 248846 672579.5 648235.9 975694.3 672188.9 404852.3 458320.4 580726.8 948046 902507 894282.9 897369.5 796663.4 242764 398428.7 842407.4 583675.5 446787.6 564717.5 574505.4 622064.5 228107.3 704422.5 507553.4 324738.3 796832.4 838817.7 624420.9 345594.7 464700.6 437561.8 372289.7 400084.9 926435.5 383164.8 803482.9 624553.9 817825.4 283486.9 557937.2 692953.7 557913.2 541297.5 0 195723.9 619547.1 190654.3 341461.5 269722 240185.3 431241.4 360256.7 762329.3 798805.3 737548.6 758794.1 738031.3 390674.6 631974.9 459186 669528.8 466645 700233.8 989602.7 457807.7 580714.9 791903.1 726444.8 479054.8 768159.1 525609.5 372990 458428.2 992086.5 642843.1 926566.6 495844.2 754057.3 788978.5 291311.5 342819.9 281305.4 804238.9 668619.4 555231.3 366881.2 1014697 465684.1 423388.1 536123 196394.3 756068.6 700397.4 579929.6 205197.7 284981.6 406260.6 297051.1 263958.1 562247.7 929714.2 1030441.1 614772.3 971706.2 586146.2 1007489.7 640978.5 341146.3 692054.5 782272.1 381590.1 751914 1021966.8 617914.4 488607.6 738781.6 434932.1 411026.2 576991.4 481387.2 417281.1 228088.5 780546.6 771664 448154.7 644784.5 618190.5 421320.7 607799.6 418604.7 573522.2 910116.4 507240.5 404736.3 499785.3 728559.2 325016.4 347051.9 499362.2 443982.1 514762.1 222450.8 310025.1 289999.8 723832.4 209.0044_128.3 - - - - - 209.0044 128.3 4 209.0213_21.2 3255884.6 3770994.7 1140665.7 0 2803271.4 737114.4 958293.4 479928.8 1958184 780818.8 947158.5 298076.2 274380.7 1022135.7 1573667.9 954918.6 1159422.9 870028.8 2169828.5 937541.9 461296.1 1336642.1 191625.1 1834417.5 707072.8 1124600.2 0 2586696.3 1823012.3 2267952.7 1490668.9 1193602.5 798664.7 896404.3 530211.4 733491.1 2778613.8 230048.8 0 1165959.4 218170.1 1776513.2 853663.4 981134.6 1473169.5 0 2754374.6 1590141.5 0 0 0 1044019.6 613563.7 1433092.7 1729395.1 213910 875311.8 1646673 219072.4 1183340.3 1856568.7 1302969.4 1055592.8 197672.6 261091.3 1177605.6 664318.8 1143148.6 3283801.2 2029922.5 1128216.7 203148.2 1140823.6 1301553.4 4373966.6 3290070.2 278471.3 1532273.1 986614.4 1462333.8 1029246.5 2446127 567229.4 332285.8 200016 269094.3 213958.1 264956.4 297341.7 189490.4 232213.7 312736.3 979903.4 241514.8 882872 240532.7 209422.1 1390230.5 672734.3 5145130.3 4332007.3 1105795.4 2538155.8 1010778.9 2126546.5 512961.7 553360.1 548425.5 1194322.1 621902.9 566570.5 565232.6 541538.1 547560.9 1462210.3 535297.9 979873.1 464144.3 452039.7 445368.8 421868.7 513924.8 452726.4 2028900.1 614532.5 481657.8 650494.9 487240.5 484981.8 504697 465562.3 486705.4 580078.6 502101.1 476266.2 862119.8 485465.9 994334 472959.5 3941054.8 571458.1 496812 605057.7 568211.6 538029.6 638094.6 3724394 4521890.3 2794081.3 426590.2 2130025 0 3268562.8 288508.8 466040.7 0 1780743.4 2201839.9 1847924.7 2789008.7 925968.6 336691.3 721068.1 231145.3 2259858.3 397993.9 279353 328875.7 1090054.4 926647 311284.3 2537589.1 261008.3 5553601.8 0 997504.2 1687455.6 817702.1 295484.6 841575.6 316845.4 888568.4 1493390.5 341381.8 776411.8 977845.4 1163566.7 318711.2 483869.9 1141376.7 333864 429828.7 339963.9 251566.5 1352004.2 369860.5 1936306.1 508961.2 679491.2 3587703 951779.6 2700913.1 786515.1 1024448.9 713072.1 723233.7 807210.3 751935.8 719540.7 767055.8 758517.5 689823 749677.8 784590.1 786137.9 750279.3 743415.9 759233.8 711088.8 706664.3 775717.2 818895.5 3401674.5 6454445.4 862823.8 814252.4 727274.1 809167.3 688478.1 827681.9 1303711.9 650902.3 653603.9 627447.7 0 783227.6 612871 693710.4 597175.3 661021.7 620695.9 1525001.2 661300.9 625731 635848.7 1320348.6 616774.8 209.0213_21.2 - - - - - 209.0213 21.2 4 209.0303_43.2 4951021.6 5507714.6 4901515.8 4178848.7 11077301.1 9155757.5 12140351.1 8859366.1 11601086.7 5644084.2 2100663.2 12421513.7 5596083.3 8633227.5 12026451.9 14102932.1 6834199.1 6856497.5 2082374.5 5750249.5 12921267.4 8252731.8 9517160.3 2127196.8 14583349.1 7525552.5 5942699.9 2010318 10694948.3 2240348.3 5223172.8 6095362.1 2268382 7041938.1 4826874.3 2280514.7 2046719.3 9411469.2 0 3510491 4293273 0 4823547.9 8790518.9 2439757.8 10385919.4 17856881.6 0 5226868.8 5080270.6 6760541.9 3011100.2 3762776.4 5056345.2 8028568 6261016.5 3720124.7 1704307.4 5887986.5 1635773.6 7015853.6 0 4075319.1 6767026.7 12044165 757119.7 1594065.4 542471.3 4733183.5 12332284.1 0 6254204.5 4894384.9 6665848.7 5660793.5 4104064.1 16362845.2 20622541.4 10448676.1 11604798.8 0 14252355.1 7380740.1 12990700 9012893.2 14599911.4 8434957.2 4438680.4 7756124.4 5595373.3 18288779.9 109536.8 1280840 19065053.8 13551278 10734280.4 15216528.1 4439714.8 2458700.8 3033308.7 2651009.8 2149578 1904773.6 8757363 11517889.5 9067601 6600582.8 10477462.6 12260368.8 11008495 16222313.7 9855685.4 17660109.3 2987858.7 0 11489989.8 0 592546.3 10060058.8 10499091.6 2358707 0 7923373.1 3227906.1 13322420.4 14141140.4 7864446.6 9524932 465910.6 8447534.7 8114857.9 466578.2 6121058.4 10076096.8 7773405.2 619798.1 6490927.1 8397828 13911883.2 15925186.2 3331900 13663858.7 2780336.3 3771990.2 3091686.6 27603109.3 5285896.3 3810432.2 4387075.3 3075546.7 2240056.4 451925 5837785.6 610877.1 8221343 5165007.1 4316616.1 1021938.7 1058337.1 10074526.2 8029594 6130980.8 665000.6 6382501.7 625776.3 8473631.6 6331171.2 11684817.6 880668.1 5744037.9 7231566.7 6348352.2 6808712.7 5405347.3 1417897.1 651687.6 988868.4 21329021.5 13243396.4 10613360.4 909022.6 6119006.1 9826347.7 6215515.4 11180043.2 8673298.9 17602681.5 7515844.4 21052159.7 9295945.6 10599485.1 11058543.4 11626505.9 12903929.6 17071978.8 12539421 4826597.7 2608804.1 4137426.4 2414119.8 1302141.8 915041.5 5330409.8 4235295.2 7849858 5753067.1 10762783.2 2676553.3 10850215.8 0 11578103.4 13307295.6 5449970.7 17495412.7 10212670.6 8993800.1 10179260 17130285.4 8492128.5 10647690.8 3787198 12458273.5 4798888.5 3957187.9 10384877.9 8693615 0 13137619.3 6925094.1 9913310 19365397.1 4746702.3 11406060.2 5981005.1 9823538.3 5124793.7 7927083.7 8997912 0 2011197.1 13799395 16470630 1108684.2 2683401 1854870.8 465021.9 0 209.0303_43.2 C00818;C00879;C12649 D-Glucarate;D-Glucaric acid;L-Gularic acid;D-Saccharic acid;D-Glucosaccharic acid;Glucaric acid;Glucarate;D-Galactarate;D-Mucic acid;D-Galactaric acid;Galactaric acid;Galactarate;Mucic acid;Citric acid monohydrate M-H;M-H;M-H Multiple InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N;InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N;NA 209.0303 43.2 3;3;3 209.0667_24.2 32502529.7 35322097 27218658 26883542.8 50163776.5 43669808.8 52054040.1 42896204.1 106221628.1 38439625.6 58138900.3 54908938.8 55109289.7 78538054.6 42858823.5 21324986.8 72626117.6 50813762.8 52384114.8 63841889.1 56671959.4 48344268.1 48901112 38701045.9 63188620.2 26088897.8 25160119.5 60159490 54950074.8 57930178.5 76571914.7 46962216.2 41533820.4 48788443.6 61614077.1 38877143.1 33774732.1 61603590.5 54806609 51884600.9 83980579.9 48722416.5 39098951.3 57280654 37136119 45572809 19379186.3 48838091.3 25019657.6 24466228.8 30305487.2 33630571.4 28141491.2 26675135.5 21419553.4 51548974.3 34764188.3 36501330.5 37187662.9 66606907.9 66911824.7 59326514.6 54901820.6 22470756.3 65628480.4 74737008.8 47778470.3 65944837.3 39905605.1 58506041.5 56327742.5 65586110.9 57409825.9 61875529.1 24245521.7 23810240.4 64946819.1 60296496.5 66922254.6 40394699.5 76835984.1 41128272.9 47614119.6 20009243.1 64412264.9 43242359.6 66343028.8 40292867.6 67136018.1 48073217.7 66666951.3 65203056.9 62493241.5 52742086.2 20520952 61456412.2 45553550.5 21777319.7 20672660.4 27613753.1 31538624.3 20096274.2 20616207.7 64371287.8 36281623.7 35640152.9 35030116.4 57117337.8 37896957.2 76362798.1 39791007.1 43454888.3 42276050.6 50851629.3 69113026 44176063.1 61806832.1 77302577.8 55555523.4 66428141.9 46969529.6 78599611.5 68170235.5 22666758 45841600.2 41726037.1 37288087 66386434.1 63138090.6 65553547.4 44848569.6 73737594.5 49907099.3 40954265.5 46644041.2 69877383.2 33138244.1 18618837.5 65684414.6 38167422.7 70854362.2 47237792.3 46724384.6 45332494.1 72871001.5 51560346.9 31321403.9 31990105.9 36911273.4 25024352.9 21960267.9 15569231 97260564.1 43757731.3 48205942.8 49791484.4 51900697.2 48297888.8 47906731.7 27735531.9 51329947.1 65082004.3 62607811.5 59479396.1 47263047 40208105.3 66826626.1 50742097.6 53842890.4 60493267.8 56381673.3 35700894.9 54576290 25845181.2 18187577.9 64605768.6 70054299.7 33817771.9 45030084.7 59528611.1 53335690.6 52752003.2 50656141.6 64334810.2 41694582.3 32995243.9 63061988.8 30005359.2 47347596.9 63049941.5 63719331.3 34328557.4 90140244.1 46112023.8 66142392.4 55257085.6 26786953.4 19864345.4 28058763.2 31900525.5 26274574.9 26039602.3 64121017.1 39167959.6 55689766.7 62079016.6 33476252.4 63354162.9 64591863.6 72832229.3 58913301.4 57043244.1 57509292 69693010.8 38354589.3 48191681.8 59293680.6 93416028.4 43383400.8 56606464.2 73472452.3 34229112.4 27284663.1 26175151 40117087.4 42155333.2 61521955.4 36026439.9 44962404.6 54101978.1 95235777 48981236 39769338 41372901.7 22976343.3 41686096.8 52255717.5 37352784.4 60356175.8 53917660.3 48152697.8 60916408.1 63949417.3 23420085 22763868.1 30607787.5 25511780.1 209.0667_24.2 C02076;C08236;C08355;C16361;C19612 Sedoheptulose;D-altro-Heptulose;D-Sedoheptulose;Volemulose;alpha-D-Mannoheptulopyranose;Mannoheptulose;beta-D-Sedoheptulopyranose;beta-D-Sedoheptulose;137-Trimethyluric acid;137-Trimethylurate;Coriose;D-altro-3-Heptulose M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HSNZZMHEPUFJNZ-UHFFFAOYSA-N;NA;NA;NA;NA 209.0667 24.2 3;3;3;3;3 209.0762_169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491159.3 715370.9 478385 2319407.8 719958.7 657930.5 0 472453.2 368253.9 0 489627.8 427255.5 1425972.9 464231.7 351972.3 363327 373906.6 466429.9 501892.7 514909.9 445649.8 471922.5 509859.5 448853.5 473682 480490.7 526742.9 488021.9 486044 555520.9 451309.3 486852.6 438519.7 427936.1 223350.1 0 485336.7 639470.8 867063.2 594763.5 54034 550817.4 463540.7 168239.2 901775.1 342070.3 839328.5 574676.9 560037.6 154958.9 949781.9 811906.7 922296.8 461586.9 142406.1 411615 200026.7 220780.2 535756.9 249289.4 461695.2 853819.1 597557.1 1084216.3 717399.9 996535.5 995242.7 412410 478364.1 125105.3 552629.2 1241351.4 411130.4 882863.8 857563.6 788507.5 1369529.6 600186.4 937862.4 346733.3 803329 562287.2 634266.4 540268.5 297062.5 520489.6 246192.6 562809.7 937276.1 716320.6 680314.7 647223.6 730663.8 481759.6 699493.3 0 858109.2 333669.3 990946.3 0 789967 555787.4 468822.2 546159.3 94781.9 952487.2 575780.6 1396.7 332619.9 881103.4 484064.9 494497.1 795728.8 138259.8 584856.4 809552.6 1013286.3 599467.2 858175.6 604354.5 753268.7 616466.1 1110037.3 286277.8 367080.6 1080520.5 617568.1 655149.4 1047992.2 165727.1 893815.3 1006738.7 324864.6 0 328019.1 570860.2 798077.5 165808.7 684975.5 1273849.5 429383.4 775455 511842.1 935935 139754.1 792694.2 52812.1 608224.1 0 408778.3 633091.1 791631.7 800668.5 622702.5 717132.1 849846.3 288128.1 733888.6 609928.6 562148.6 398072.3 801626.7 685699.3 1124872.8 1134709.7 1463834.1 563716.9 933638.4 1139579.9 260119.5 684805 621306.9 683435.2 291730 725336.3 490563 385519.9 427461.3 767982 1114931 126131.9 104146.9 0 497502.7 348067.3 985818.7 388867.7 807831.1 499444.8 959972.6 903929 742874.6 516979.5 615537 1205492.1 658757 671766.6 162281.3 630870.4 541224.3 949795.6 317433.7 135733.8 17859.4 582254.8 98912.3 355583.9 1089196.9 297768.9 591802 1425054.2 1395066.3 611774.9 583382.1 427603 374590.3 722596.9 1089045.2 822109.5 776276.2 439434.1 914064 38716.6 372974.7 914470.4 361238.9 206541 354432 485346.8 1101655.7 209.0762_169 C11645 Lamioside M-2H Unique NA 209.0762 169 4 209.0819_43.7 7312142.2 3960561.2 10873920.6 11383378.6 1852122.7 3401499.5 1893269.5 3212530 3018165.2 1875306.1 1931199.1 3641593.8 2726912.9 2803240.1 2252613.4 2724245.2 3272004.6 1978520.4 3703564.4 4321442.8 2022115.7 2832145.4 2411878.5 4196513.3 2830852.7 12432850.1 11352841 1573566.6 2644881.5 2858056.7 3643200.4 3795182.1 3185855 1295920.6 1605522.7 3848622.2 3485414.9 1791593.9 85477080.3 2250000.1 2201742 2583972.5 1280585.1 2092602.5 1671707 2341308 4077789.8 73832141.6 11760255 11395279.5 4460708.7 7367153.7 31505614.7 31923018.9 0 0 0 0 0 0 6866770 3245306 0 0 4355948.8 2336839.7 2518192.3 3330109.2 0 0 1736781.6 0 31803582.4 1516975.4 31032117.9 32703132.7 0 37491628.4 0 0 4131050.7 0 27616702.8 0 0 4565607.7 0 23284457.7 0 0 0 3488215.9 0 851684.9 0 0 0 29523452.5 28797322.2 7190345 7826781.8 23524942.2 23417304.6 2647796.8 646872.6 167443.5 67804599.1 2516020.1 746929.4 0 945096.9 0 1209912.9 414768 620540.3 504441.5 2482042.8 1878292.9 2724234.8 0 0 3201577.6 6068235.6 24090396.4 0 370275.1 451172.3 4829737.3 159160.3 0 1316570.4 1068476.1 2922202.9 0 1174547.4 1276881.5 59343319.1 0 0 658635.7 133228.2 804853 0 1671755.9 471864.6 568497.5 29074744.4 30652719.7 8192390.7 12008668.7 42594680 29120608.1 1573323.1 7215363.9 468599.2 340092.2 0 0 0 617689.6 865230.3 1711206.2 0 2430470.3 14162044.7 4455822 13366.9 3283038.3 328630.7 0 1600146.8 0 590345.8 40683474.5 32229997.6 0 0 463750.3 231719.9 4220813.7 522435.4 3159147.6 3812319.5 0 27318.7 829608.7 2551014.6 0 91312.6 601246.7 1342166.4 581508.7 1028434.7 303447.4 2007778.8 3443362.2 52398322.7 34311919.3 12260463.4 12222686.8 35359372.6 35455796.1 0 0 0 0 288316.5 543621 405238.3 0 851971.7 839435.4 303834 20377.5 540554.7 1379577 751770.9 6727903.3 14763.9 0 0 400616.4 35046284.9 34255893.9 0 1884232.6 1312375.5 873128.1 1383910.8 337985.1 7045267.7 188335 223949 1297313 0 1195647.7 0 1940892.7 662588.2 302826 1235314.4 313987.8 0 34405647.5 33917139.5 13149475.7 39982046.6 209.0819_43.7 C02325;C02726;C07350;C10709 Sinapyl alcohol;Sinapoyl alcohol;Phosphoagmatine;Agmatine phosphate;Phlorisovalerophenone;3-Methyl-1-(246-trihydroxyphenyl)butan-1-one;Multifidol M-H;M-H;M-H;M-H Multiple InChIKey=LZFOPEXOUVTGJS-ONEGZZNKSA-N;NA;InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N;NA 209.0819 43.7 2;2;2;2 209.0853_40.8 0 0 0 0 680113.2 0 0 1021976.1 2054101.5 0 0 1155846.2 443750 0 0 555992.4 0 456802.7 0 384689.8 1255498.1 0 0 0 411027.8 0 0 0 2714665.4 865975.2 1930505.9 589824.1 0 473239 0 1794336.1 0 848484.7 0 1211490.4 0 0 1132177.3 409774.7 0 2272943.5 492397.2 0 0 0 0 0 0 0 891270.9 733936.4 0 460907 967356.2 814712.5 0 3070996.1 0 1055249.2 0 1349205.6 0 1174806.2 779619.7 292939.9 353113.1 760147.3 0 0 0 0 461121.3 0 0 516891.5 0 846381.1 2257576.4 748415.5 0 0 1714098.3 1547629.1 637802.4 261694.1 0 0 0 403895.7 0 3264484.5 933342.6 0 0 0 0 0 0 441892.7 4297942.5 888284.1 0 719424.2 0 873523.7 629477.8 3647202.6 1176286.4 821560.7 0 732027.7 866783.3 0 558689.6 862828.6 773290.4 0 0 0 547355.4 688345 815694.8 0 497971.4 1256421.1 0 0 0 0 0 0 0 477182.5 680756 921668.1 875141.1 1004134.7 991716.3 1536747.6 958224.2 1141444.5 0 0 0 0 0 0 0 0 753721.5 0 0 925857 0 1475758.6 4009100.7 1696020.5 0 226875.9 0 0 284463.4 559804 480747.9 1045754 776383 0 2689003.5 0 0 1273296 0 441179 1867279.5 1146398.4 538060.3 0 724031.1 862000.4 1763778.3 1697087.2 511945.5 0 0 0 587866.2 572941 0 670283.7 401578.6 0 0 0 0 0 0 0 0 0 0 0 131124 0 0 0 0 0 366853.5 0 1361169.9 616305.9 1927421.9 0 1498475.7 0 1762621 0 0 0 1234514.5 0 0 162720 0 693127.7 0 379398.3 1941605 214751.9 0 817248.1 652059.7 2671229 2583943.8 1567913.4 0 0 217516.1 0 0 0 0 209.0853_40.8 C06213;C08304;C18436;C20127;C20284 N-Methyltryptamine;N-Methylindoleethylamine;1-Methyl-2-(3-indolyl)ethylamine;Gramine;Tebuthiuron;alpha-Methyltryptamine;Indopan;Benzenediazonium;Benzenediazonium ion M+Cl;M+Cl;M-H2O-H;M+Cl;2M-H Multiple InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N;InChIKey=OCDGBSUVYYVKQZ-UHFFFAOYSA-N;NA;NA;NA 209.0853 40.8 4;4;4;4;4 209.1183_173.1 540735.1 240634.4 472526.3 240881.4 313449.4 478847.4 429859.8 425367.4 460105.4 427203.1 643105.1 365330 634736.2 227354.4 339255.9 335142.7 302183.1 289433.4 518499.8 325591.7 498669.7 421246.8 411249.2 321180.8 357180.6 337735.1 413083.1 914383.7 413123.1 655543.6 337311.2 467755.4 386256.6 451167.3 299580 639028.2 455267.7 487714.3 339359.8 574563.8 558479.6 438354.2 412984.3 400256.7 561272.4 561046 649446.7 407579.6 507879 318926 420255.9 398075 492099.5 426312.9 385872.6 457926 452962.2 333105 488973.2 256503 441935.7 337496 309035.8 558806.6 391357.1 445216.1 404647 181430.6 724851.4 539351.3 558241.2 556059.4 126589 655063.6 308862.8 451467.8 347331.6 349054 460784.8 456195.8 568780.9 341292.9 480740.7 344742 625035.5 384995.1 568455.1 602790 644796 438505.4 680584.7 529136.6 462654 234125.7 492617.3 450729.4 508863.5 361857.1 268754.4 355895.6 408745.5 333920.5 428516.7 758750.6 608399.9 298539.8 554077.5 176712.7 445645.9 405172.7 560838.9 357022.2 355344.2 440820.5 375636.1 389266 382144.6 475107 368686.6 469355.3 217905.9 663665.7 353091.8 328260.8 311877.7 408133.9 452212 415541.6 477217.4 465365.9 435365.6 557242.5 584096.4 482293.4 217491.3 744943.9 662781.3 564537 477042.4 374411.5 572919.3 469614.1 622394 343980.1 485380.5 641161.6 257449.6 428794 318985.1 296171.1 302993.2 489875.3 421326 458894.4 635460.3 547075.9 206950.5 568846.9 398369.9 457331.3 346527 213202.5 409917.9 574650.8 328890.9 359223.3 495366.1 569450.3 542291.9 403085.5 501603.1 145358.3 485217 460594.9 207291.8 337172 480858.2 544400 557177.5 434751.9 331856 483226.3 588139.8 323925.1 413219.7 431160.6 646693.6 557042.9 561264 652205.3 241608.9 510164.1 669197.3 477164.7 633422.9 541754.3 410213.8 439220.8 198740.1 379653.1 360093.7 201783.1 439574.7 533499 552941.1 491473.7 560097.4 603438.3 549780.6 248124.8 431237.9 460065.4 651748.5 336041.2 425752.8 333423.1 457709 372584.2 583033.5 631315 625702.1 361946.1 317797.3 277350.6 747023.1 444173.5 285082.4 612575.8 550353.8 282020 390089.4 729635.9 453517 396238 454445.5 655714.3 491889.1 451426.6 284655.4 364075.3 460338.9 513312.9 360684.3 228655.3 509695.9 339344.8 281884.9 209.1183_173.1 C08491;C16317 (-)-Jasmonic acid;Jasmonic acid;(1R2R)-3-Oxo-2-(Z)pent-2-enylcyclopent-2-enylacetic acid;Jasmonate;()-7-Isojasmonic acid M-H;M-H Multiple InChIKey=ZNJFBWYDHIGLCU-AVDNRZGUNA-N;NA 209.1183 173.1 3;3 209.1547_141.6 55437.1 17032.5 26600.8 30686.2 284881.2 325919.6 201580.5 230472.2 288234.1 355290.9 280011 152524.1 168740 105202.2 92640 141302.8 132787.8 496911.5 253153.7 262396.8 138566.8 379182 115517.2 163221.8 402365.4 37036 38281.7 286769.4 630040.1 232028.7 232788.3 282004.6 206808.9 146165.6 324336.4 245455.1 353000.4 324043.8 190943.3 630239.1 129935.6 279028.5 622476.7 415530 300303.2 293801.8 173404.9 218633.4 24790.2 23203.4 33044.2 108514.8 109604.9 141643.6 703551.8 224665.6 191169.6 236480.6 109129.6 204290.8 268229.9 321299.5 163830.3 676170.5 187761.5 328430.6 147686.5 172319.5 153230.4 235106.8 218203.8 188106.6 244262.7 288741.7 166599.5 92974.2 125845.6 165431 132906.5 215097.6 154839.6 222261.2 221708.3 317952.1 601264.4 133868.7 832040.4 188904.3 229455.6 138711.6 130938.5 137088.2 224817.9 175405.2 396726.4 202090.3 380107.9 102156.5 83151.8 85991.6 38424.4 30070.1 52483.4 346888 279539.2 307056.3 258776.1 133942.2 322276.9 314245.7 220778.4 138872.4 602952.5 129652.4 168532.4 212410 535047.1 82342.7 295620.3 569215.2 106831.6 207434.9 376191 26511.4 164702.7 403533.9 199166.5 274925.6 130782.1 213607.2 107299.3 559416.8 486258.3 218995.9 273657.8 197904.5 134670.8 101931.1 402524.9 316563.5 170789 498750.1 141973.2 197352.5 309633.1 274276.9 37891.6 44557.6 33643.3 47696 24650 51866.9 228400.8 93910.2 381013.7 316762.2 251699.2 114827.3 181595.3 145630.3 514982.2 337599.3 105903.6 140692.5 160795.4 127843.1 416025.1 193350.4 462154.3 320942.7 203237.2 106400.4 94686 20271.8 19295.4 327684.5 452948.4 115671 506852.1 275391.7 636017.3 132241.6 212314.6 455931.8 267154.3 244416.4 362416.8 254617.1 194975.8 311266.7 395985.2 228384.9 356592.4 194941.9 228514.3 181935.1 19286.1 57456.1 13237.3 35900.4 2312.5 126531.5 303900.2 200807.7 175316.5 222390.2 500684.2 121973.6 107769.4 134731.4 187866.9 192043.7 263140.8 334464.2 88419.3 105260.4 723704.9 123942.3 341018.1 223033.6 355233.5 442827.2 153748.5 40591.6 283184.4 238856.1 185972.2 178075.6 137173.1 204882.3 223001.5 474005.4 187471.2 270905.1 91137.5 113903.7 201395.1 202771.5 531397.6 392512.5 70939.6 347691.2 487757 176127.3 0 157692.7 106022.6 209.1547_141.6 - - - - - 209.1547 141.6 4 209.1547_59.4 160862.7 504798.4 58316.8 75069.4 290146.8 210592.5 187259.7 289968.5 255651.5 177974.4 217026.3 149751.9 144761 83780 208459 59431.4 133657.4 194868.5 272175.7 222733.8 240037.5 128641.2 183013 58927.1 142580.6 169540.5 0 201674.9 170633.3 238754.3 169145 239141.3 287713.6 155684.6 119997 202410.8 111640.3 67079.8 185283.3 244638 170526.2 80210.1 116711.7 236226 178045.9 255928 132407 640097.6 107623 786259.2 142734.6 0 143410.6 272570.7 233950.2 223103 156851.6 146972.4 342559.5 196494.7 372876.8 290410.9 173519.1 233095.7 315606.2 294452.3 3427.2 109106.1 34622.9 217482.2 319784.9 126415.6 161168.7 129795.3 2088.6 49960.3 100833 75337 160358.4 220019.2 265908.4 193918 144234.4 81293.2 233200.8 83249.7 263789.2 130155.3 278988.6 180045.8 105117.2 107514.1 123387 221381 326298.7 447196.5 476844.5 52508.6 628418.8 269810.1 12885.4 40361.6 28033.7 300807.9 150475 359292.4 173212.1 148153.3 146459.3 219580.5 353132.2 309468.7 424727.2 166880.9 162504.2 302151.5 213804.6 149181.3 91778.6 137785.1 408491.4 82659.7 205349.4 39107 425568.2 204542.3 192336.3 65788.1 196836.8 121617.4 36131.3 415377.2 208292.6 350976.5 0 268301.4 267303.8 96641.9 141586.2 148874.5 214311.2 126532.4 397266.7 245678.4 153742.3 333841.4 106329.4 100057.9 419384.2 82437.3 489455.3 31262 285019.4 31997 140504.4 123934.9 132064.6 233003.4 315425.2 278458.9 225287.1 120141 192484.9 130769.2 88846.7 222265.2 179506.4 345313.4 167713.3 121077.4 275528.3 214676.8 81943.6 30645.7 29594.4 133003.7 108004.3 175965.3 283718.7 241535.4 202852.2 207526.3 159539.6 58619.1 488915.6 96361.6 62624.1 209337.7 219319.3 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210.0701_140.1 246117.8 177734.8 238656.3 289136.2 325446.9 459158.7 248719.2 255912.6 533931.8 344163.4 362719.6 417889.7 411559.5 478605.2 390306.2 478484.5 376437.5 214396.6 638642.8 460219.5 556798.4 399191.7 601829.1 453959.8 607735 376159.1 341924.8 536510.5 551632.7 388907.8 629838 329992.6 743868.2 479813.5 562167.8 448070.8 551676.5 954886.6 799544.8 1001910.3 468190.5 551896.3 479060 654351.8 886594.5 498308.2 627185.4 507675 609097.9 327765.4 496104.4 408620.1 329186.3 332941 336531 342238.6 434488.6 330888.2 146085.3 574200.3 304017 490364.1 483614.9 433555.1 491612.3 920209 630188.9 998782.6 604260.2 375176 496932 687019.6 772517.7 426746 770178.5 548423.7 483695.9 250170.4 492645 669212.9 424954.5 566735.2 530421.6 345646.8 634673.5 579691.8 507336.5 418564.1 532220.9 648255.8 274781.2 489928.8 517544.3 207983.7 310413.5 529622 873903.6 352346.3 308926.9 341420.1 103964.4 492934.2 333925.3 264961.8 426287.3 219650.5 287545.8 357079.4 561499.7 433603.1 651221.9 468960.2 717380.1 672473.4 633532.1 489400.9 786468.5 612573.4 479621.5 522815.7 396564.8 496758 841297.3 638796.5 965653.4 432697.6 283972.8 398661.5 538994.3 435816.7 396000.8 578748 320652.1 470075.5 587264.7 594190.3 568600.6 446215.8 493837.5 841797.1 518672.8 183575.4 332308.6 217001.5 445576.6 845226.9 530576.3 479534.9 513984.5 529627.7 486860.9 386466.7 379825.3 555653.1 446051.2 607786.1 407976.4 333603 211730.6 1048057.7 300667 445031.1 458506.6 281782.5 724920.2 542495.7 736457.2 735999.4 336820.1 286204.6 458300.5 346531.3 245082.7 436112.9 405640.3 643835.7 632058.8 549575 397634.1 838439.9 676556.8 645455.2 367069 418776.5 758159.6 528015.1 543665.5 364999.2 850399.2 800537.1 401359.8 223346.6 404821.1 463455.4 358129.6 376965 367729.6 307051.8 408878 293573.4 231208.6 222368.5 756754 696612.5 449137 644476.9 339341.8 239276 412003.6 569182.1 891965 442203.9 572256 327627.4 367396.3 504730.1 875689.4 537570.4 0 323486.7 781565 147127.6 501815 384432.9 486306.6 496958 431196 343002.7 0 914596.4 351304.2 743548.8 632728.7 446708.1 592085.5 289846.9 481136.6 641043.8 726677.7 423406.2 329038.5 506067 365174.4 469106.6 566272.6 484794.2 358803.1 210.0701_140.1 C18759 Propachlor M-H Unique NA 210.0701 140.1 3 210.0853_46.5 1524035.7 788345.1 1555270.1 1578684.5 0 0 0 0 0 0 0 0 559455.5 0 0 0 0 0 0 0 0 0 0 638367.3 0 1518416.4 1726946.6 0 0 0 0 0 0 0 0 0 500511 0 10722905.9 571044.7 0 0 0 0 0 0 0 9486514.5 1669348 1573461.6 744021.6 508976.3 2957994.8 3504773.9 0 0 0 0 0 0 370112.5 0 0 0 402310.1 0 0 0 0 0 0 0 3481377.4 0 2951743.6 3843664.8 0 4008730.8 0 0 374932.5 0 3222225.5 0 0 0 0 2692727.9 0 0 0 392310.9 0 0 0 0 0 2621598.3 3076286.8 820827.2 212421.1 2153397.8 1814744.5 0 0 0 7250987.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241798.7 2228717.2 0 0 0 49033.1 0 0 0 0 0 0 0 0 6607417.9 0 0 0 0 0 0 0 0 0 3105969.5 2829478.5 332178.2 673483.5 3574831.3 2393055.4 0 0 0 0 0 0 0 0 0 0 0 0 204903.4 564191.3 0 0 0 0 0 0 0 3355808.8 2691858.8 0 0 0 0 0 0 126421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4698053.8 4809230.4 590831.4 0 2577838.7 2457769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2287874.5 2053416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2577027.6 2435609.6 437706 2859907 210.0853_46.5 C02325;C02726;C07350;C10709 Sinapyl alcohol;Sinapoyl alcohol;Phosphoagmatine;Agmatine phosphate;Phlorisovalerophenone;3-Methyl-1-(246-trihydroxyphenyl)butan-1-one;Multifidol M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=LZFOPEXOUVTGJS-ONEGZZNKSA-N;NA;InChIKey=VSDWHZGJGWMIRN-UHFFFAOYSA-N;NA 210.0853 46.5 2;2;2;2 210.1217_68.6 0 0 0 0 481052 947571.6 384938.4 275677.3 422014.1 672144.5 626125.6 157953.6 177669.5 0 155763.8 0 0 97347.1 386682.5 0 361311.5 555359.1 323943.4 0 0 91763.9 0 277828.6 390415.1 518110.4 0 171491.3 559964.9 326406.4 117419.2 317533.6 0 0 92360.6 219990 0 177691.2 183812 190472.6 626199.8 887553.6 86652.2 0 0 110451.8 0 0 0 0 476914.3 0 271271.9 605344.8 422515.4 0 0 469725.9 0 654751.9 662708.2 591845.2 200970 0 207650.9 675421.3 290616.8 0 141685.3 0 0 0 109978.2 156538.8 0 0 207154.2 0 439245 0 351263.7 144017.3 563545.8 50306.9 435360.3 350754.8 36779.2 245733.2 0 0 0 0 0 0 31660.4 0 0 0 4781 0 301889.2 493020 273283.4 0 352949.2 0 202453.9 282065.9 385906.5 0 700164.8 0 377060.3 0 0 660583.8 0 548375.8 68090.8 0 0 157360.7 0 44361.6 426103.1 0 0 910362.2 341115.7 299173.3 0 516488.4 0 185776 556167.2 351687.6 0 372120 0 178190.9 0 368869.6 77259.7 203135.6 49769.1 0 0 0 0 0 1118294.3 0 0 0 0 0 0 0 0 331282.6 254726.6 305324.3 659013 331399.5 0 0 268640.6 0 0 0 0 0 0 0 318015.7 0 384117.8 0 272102.8 141025.2 0 0 342049.2 0 173636.9 0 0 0 0 0 294097.6 216759.2 224737.8 164672.8 0 0 0 165975.2 0 271779.9 0 0 154228.9 0 457063 0 505961 0 712354 0 202284.4 162091.1 928102.5 0 0 217296.9 205072.8 188901.9 0 0 397037.5 0 0 254289 0 0 0 0 0 0 0 238776.8 406726 0 0 0 0 0 0 0 0 0 0 210.1217_68.6 C18172 Carboxyspermidine;2-Amino-4-(4-aminobutyl)amino-butanoic acid M+Na-2H Unique NA 210.1217 68.6 4 210.8423_26.2 125494641.1 32866649.9 57129999.3 61572847.9 98294617.5 84965529.1 126733697.5 108470656.7 114349720 98939282.3 131030016.4 108326336.3 112847933.7 113809030.7 127485948.6 119539532.3 101229951.1 99036911.6 116234356.1 116394398.2 122560654.4 108516279.2 115071267.9 127398656.1 117534283.1 52309177.9 52151448.5 101417234 95947378.5 123472186.8 112867262.2 109099960.5 121747381.2 108923974.8 89317725.1 115045179.4 116952702.4 109610840.3 115549016.8 105470084.5 122628792.2 104767112.6 111223824.4 88533818.5 97603690.2 109636451.4 93027693.1 88205355.7 59442400.6 47510925.9 41003076.7 44443820.9 73728814 62242097.9 108151464.9 126801847 105138989.7 99792049.6 111899032.1 105950586 100503329 146329225.3 121036107 106366301 110498021.7 126475603.6 103199677.4 114655200.9 129980260.9 117938717 126292808.2 100874756.4 116207266.7 116134569.3 54504801.2 61570896.9 106434662.6 115849591.5 106838955.3 100367141.2 112402944.4 109032127.3 114775292.3 112346053.7 114838861 88162323.9 114750899.5 104249268.8 96789490 92342281 117490194.4 110055877.9 79600720.5 118916345 96724427.5 109211223.5 100805912.2 41073368.5 53355191.6 30163490.6 58897307.4 63598220.5 51698574.2 103568030.2 97515080 103826710.4 108245983.1 99377154.7 103754840.9 112662394.5 114740369 113064426 107867700.9 113177392 101742504.7 101821861.5 114012877.9 108458788 99121183 107956516.7 107638808.5 123217044.4 113736884.2 68450965 110042597 109181511.6 89824808 112418862.2 113852294 94831598.8 100908319.3 108073029.8 111995792.4 112679527.5 105217240.8 117035419.8 112163846.3 67907448.7 96302984.6 110629827 113886758.7 108885191.6 100115695.1 100780215.5 116200801.8 152013785.1 103789096.3 104399601.7 60117230.9 38638572.7 58987700 36641078.6 105059914.4 89622289.2 98738416 104049331.4 97144088.2 100043813.8 82244812.2 95283947.2 96431019.1 98330551.6 115030759 117565141 140032443.3 101679657.9 99782028.2 100247678.8 121031254.5 112859206.6 107365236.1 121306358.5 108862383 78425127.9 41444731.1 120749021.1 116164164.8 113525671.8 104023115 115793293.8 121731768.3 102883678 99810544.1 117743540.9 90017006.1 106411568 152409869.2 102914394 113726251.9 114117290.2 100448171.4 134734057.4 100840851.9 128303296.8 110736815.3 110256149.1 109048579.3 61514622 31769458.2 51391764.4 62039037.6 66234492.7 88999598.9 96386437.5 91822789.5 96007598.1 97649761 90582990.3 88298424.6 91151662.6 102869518.3 91182160.8 100751706.1 92050177.5 101718341.1 91908196.8 133878516.7 108992024.2 99975722.8 124543631.8 108553176.1 143812011.6 65371971.9 66037412.6 113259087 139950484.5 100159497.5 109519476.9 140451494.2 127784054.7 147439533.5 84849812.4 137175571.2 120890895.5 81819326.2 123906868.5 105282111.2 126023025.1 145585862.4 147231749.7 147611785.6 110466979.7 90860667 63979236.6 61081479.5 55244573.4 93036828.2 210.8423_26.2 - - - - - 210.8423 26.2 4 210.9182_151 2333718.8 1337030.2 1527559.4 1621374.9 2129974.3 1186326.7 0 2546332.1 1586731.9 1496808 2789817.2 2468626.7 3279132 3151685.7 3573659 2922868.1 2917885.7 2865211.2 2424090.3 2652329.9 2711773.9 2566560.3 3542510.3 2560907.1 3012934.2 1789534.5 1555231 1932536 2279773.2 2532558.5 2987133.9 2903928 2446014.5 1988552.9 0 2214610.4 2810534.1 2406440 3040683.5 2843781.9 7682406.8 7001312.6 7711804.1 2198676.4 7054901.6 7676413.9 2155197.5 2605702.1 1774114 903048.4 1026079.1 856865 811534.3 1089541.1 5653527 5818779.2 1504195.2 1261748.2 3577837.1 3609596 1598660.7 3947281.1 4459144.4 0 1822480 1779049.3 1548086.8 1621626.5 1552850.3 0 0 4509350.2 3623821.9 8283526 965827.6 903635.7 1021806.4 3656184.3 5671019.7 5816963.6 5478987.7 3416064.8 3599386.5 3007564.1 3642773.2 1081249.1 5351227.3 3759371.8 5825512.3 3456858.5 5828505.4 4047807.7 1380203.3 4691730.4 1341071.7 1530405.2 4362629.5 858090.1 848973.5 706504 1372364.4 1416821.2 2094938.2 2099371.8 0 3122216.5 3104040.9 2388057 3743730.8 4219161.1 0 0 0 3229547.2 0 3159926.5 3405910.6 2943120.4 3259357.8 3550931.9 0 0 2989977.3 2183426.6 2951668.9 3136551.1 9101032.5 1991295.9 3362940.1 3190564.4 3378009.7 3075485.9 1248189.9 0 3122370 737615.7 3026759 1499293.7 3429759.1 2118042.1 3369954.8 0 0 0 0 0 2382255.6 2056249.4 1382182.7 1891555.3 1906915.2 1287415.6 1958112.2 1723110.3 6473625.1 2592707.5 2562320.6 5807399.7 2459796.5 0 5175816.3 0 0 2778022.8 2031014.1 10388351.7 2466568.3 0 2462199.3 2599320 0 2532322.5 0 2165910.5 1777767.5 0 2093036 2367124 2907189.4 1691794.5 0 927375.8 0 1334455.4 0 2465939.3 0 6868061.9 2384980.3 2308770.4 2666102.7 2727573.4 4852815.2 1513734.2 0 2073108.4 2435275.6 2689355.6 1712542.5 744466.2 2023733.4 1105755.9 1422399.9 1673000.4 0 1650405.3 1008262.2 3540173.4 7662080.7 948817.1 5529815.1 3363290.9 1588527.3 2901889.5 3747537.4 6134117.3 5337595.8 1258835.3 3613837 1075155.7 5716248.2 3824274.7 1170687.1 1040870.2 6044965.9 3929515.9 1607046.8 3904834.8 3546436.4 5059676.1 5823558.2 5404721.4 3612436.9 1569934.4 3712466.4 0 3250416.4 1678910.3 3498663.5 1481863.5 624219.4 5156213.8 1047168.9 731835.6 922384.1 998703.7 0 210.9182_151 - - - - - 210.9182 151 4 210.9317_176.4 9359866.2 0 4194907 2793162.3 0 4159324.9 0 4422254.5 3861455.3 0 3974715.7 4298704.7 4371193.3 4052019.4 3653153.6 4280550.7 4042599.5 3745206.3 0 4188688.6 3976813.9 4469878 4656972.4 0 6260561.3 2818004.2 2425621.9 3874471.9 4122638 0 4535002.8 4010524.1 3501357.1 4135759.5 3916801.9 3795338.2 0 4791599.6 3520215.8 4489311.5 9342369.7 6954460 9001202.1 8304841.2 8204031.3 8124551.5 5854943.3 7477130.3 4968373.7 5771726.7 2778978.1 5772265.6 2851235.6 2860047.2 4069291.6 6279346.7 6158686.1 6608124 4983592.2 4231766.9 1915456 4149763.1 5710218.7 4373954.5 3820222.5 6829807.9 3718111.2 6105607.4 4325392.4 4394394.9 6128534.7 3042653.2 6287024.9 2557660.3 3508021.1 4373303 8039917.1 3291509.9 8644402.7 6278545.2 4628372 3160220.3 8441557.3 7604424.3 5640040.6 7676425 6857300.2 2637860.2 2491628.2 0 4850080.7 7167300.3 6867365.3 4985595.6 5205929.1 6736310.2 6811609.5 2953366 4125529.7 3126476.5 2046843.9 1667466.9 3224707.7 5941083.3 4156487.5 1722053.9 6858782.4 4014600 4820077.7 5174893.1 6050920 5933917.2 1660041.1 3674018.4 3288876.8 6324631.6 4325465.1 6210310.4 6778654.5 7277020.9 6785715.9 3949031.2 7188898.7 3188531.5 6709581.3 7482749 4334157.6 4828360 2429051.8 7164574.4 7332124 4194680.8 7048007.4 1660542.1 5030836.1 5318225.3 5003769.4 3183023 7864917.3 6492403.6 2006821.8 7400231.9 7096496.1 7116571 7360114.9 6825300.4 3459688.1 3270686.4 2505525.9 2300143.3 2886388.3 3014148.8 3526868 5655806.1 3646161.9 4368580.3 7154083.9 7112891.8 4394639.1 7185940.6 6545513.5 6299665.7 4266137.9 7581329.9 6833854 6835501.6 4483565.7 6720414.2 5821225 5721900.2 4497872.7 7401171.8 4923960.7 3861808.2 2813877.8 6087304.8 4269574.2 4904999.3 4404023.2 4674964.2 2003404.8 4987809.5 7877602.4 5183082.6 0 2967484.1 8018411.9 7914749.9 7878738.3 7745054 4945270 5129777 4693216.9 4995192.6 5436786.7 0 6289068.5 4447411.8 2513970 2341372.3 3513258.9 3642855.2 3630290.1 5573266 609544.7 5440190.4 2329125.1 6411798.9 1151530.7 6225184.3 1309715.2 7045923.6 7884846.9 6326109.8 6057803.7 8527024.8 4363691.1 6152449.2 8198764.8 5665973.9 3422784.5 6118879.3 5417079 5166535.7 7405750.9 5889660.5 2806757.5 7180637.8 5475408.3 7698321.5 961732.7 8107798.6 7639178.6 7376506.3 2611953.9 5332431.7 6409931.3 3390651.8 5345701.3 3001761.5 3404802.2 5258895.2 7293222 5713429.4 5770913.7 5498571.5 7669269.4 210.9317_176.4 C06670 24-Dichlorobenzoate;24-Dichlorobenzoic acid M+Na-2H Unique NA 210.9317 176.4 4 210.9367_171 758649.3 540998.7 412074.1 362242.4 614483.2 579421.5 463095.8 484384 581934.9 685217.4 633821.5 565815.6 698908.2 774136.5 829567.8 621458.9 695328.9 658353.9 686347.8 640304.7 488349 510562.7 567131.3 739783.4 669089.1 340030.8 302348.5 507644.6 704543.8 508904.2 636537.2 570162.5 611789.6 489141.8 395176.5 558413.6 673119.3 507385.7 411083.4 132653.7 1007780.7 689380.6 430570.6 500176.1 837751.9 925505.3 900601.4 585771.7 527254.5 490102.8 348423.4 453398.5 573896.4 468559.8 687139.6 669130 816497.3 261419 570965 472411.2 333584.3 688536 702604.5 573552.1 512013.8 549967.3 768049.7 602247.7 668227.1 768235.7 612855.7 648306.6 701070.4 971818.1 441528.2 480938.4 688886.7 593506.7 651278.6 995230.4 590594.1 278952.5 385062.9 436937.3 778831.9 807582 713221.5 812674.8 430950.6 611149 596268.8 557738.5 753283.5 418959.7 369874.6 602524.9 452661.7 451017 528448.9 217147.4 379079.3 435590.3 280784.3 783584.3 841057.9 611203.4 727792.2 584271.9 802087.7 615699.8 919619.1 670725.5 739826.8 349949.6 740638.6 649885.1 743881 625740.3 474867.5 733900.9 653387.4 676943.8 653798.2 328255 484234.1 621185.7 338694.9 679134.9 669618.6 671029.5 571585.2 679125.3 456642.8 728090.4 618726.2 543367 741280.4 392052.3 864828 532626.2 575372.3 630990.6 514076.6 570092.4 360235.9 631266 398478.3 297388.9 475130.4 376232 492920.9 205225.3 475162.5 321806 480166.5 663830.5 764579.1 782037.9 708372.8 493589.4 683710.1 530519.7 771636.2 651191.3 437147.7 502857.8 208131 557717.8 690231.8 637604.6 613889.4 697726.9 409693.5 320778.6 450862.2 513215.1 687712.2 776693 778510.2 673570.2 660311.6 727382.2 551334.4 691383.5 668706.3 735910.4 724203.7 672508.1 851677.6 382838.5 549114.9 503815.8 689051.9 712253.2 442721 769735.5 734994.1 332324.1 394720 283726.4 291360.7 359995.8 470010.4 718121.3 623602.4 609902.8 733911.7 646139.7 858249.3 878723.6 579397.6 865981.2 782203.3 654393.4 623695.4 646133.7 785018.4 512288 358251.8 804679.1 477789.4 901592.8 481349.4 272676.8 541286.6 579729.8 592001.2 609693.6 586162.6 713948.3 672751 643203.4 536320.6 441202.3 382994.4 611651.7 679145.3 563247.9 744789 590513.5 687850.4 348432.4 620269.2 432301.7 297196.7 352780.3 624233.7 210.9367_171 C14842;C14844 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol M+Na-2H;M+Na-2H Multiple NA;NA 210.9367 171 4;4 210.9472_37.7 297706.6 0 0 0 0 0 1512512.6 574327.2 4128320.3 1185916.6 1251525.2 1406628.7 379733.8 0 474369 0 1105321.9 0 726118 0 847951.2 512389.3 1225560.3 0 713220.8 0 0 1591579.7 1248605.2 827344.7 585389 1283233.4 1037580.9 842762.6 587925.3 910797.8 1755744 1088775 374137.9 1151937.4 0 1189362 1770208.7 0 1176378.4 0 1561703.2 1304221.1 0 0 0 0 0 0 1378575.2 1961266.5 489355.4 405818.1 0 720558.6 814301.6 0 1154874.5 1138800.4 1082646.1 0 0 0 0 0 0 0 0 985355.2 0 0 0 3739326 1138896.7 1520045.6 509255.3 0 685714.6 253947.7 0 0 0 763482.6 1006904.7 0 936874 1994586.5 0 1036253.9 1188504.2 846292.7 0 0 0 0 0 0 0 911834.7 0 0 0 2582593.2 0 2106226.7 1390416.6 2512902.5 657349.2 522386.6 0 1233280.5 1234939.8 0 1444713.1 1105308.8 714071.6 181320.5 873426.4 0 898099.7 2396271.4 503243.4 697255.8 0 184344.6 0 1122990.3 669951.8 874405.8 0 982459.4 0 0 1505293.7 466034.6 0 657335.3 642699.1 1184193.2 723395.3 2305809.6 0 0 0 0 0 0 343443.7 608809.2 960644.3 0 1070378.3 1850660.2 516306.4 1101787.7 1566075.6 4311173.1 665308.8 385499.3 996305.1 1660056.4 941894.7 1554898 249555.1 713499.1 2059899.4 1103967.6 392751.6 0 0 0 888458.1 979217.8 950912.7 1659774.8 1489184.8 1219918 1058050.3 0 0 1066714.7 512262.5 1267961.7 1111120.8 1195024.2 959424.3 1240551.9 798076.8 0 669847.8 1193315.9 0 0 0 0 0 0 0 2017689 1423552 0 397290.8 1311364.6 1628581.6 0 0 2479821.3 843486.1 2247370.5 0 662938.4 0 0 452781.8 0 0 952581.2 0 0 0 838642.3 1368242.6 0 757471.1 0 589199 765263.8 1159941.3 1713574.3 0 701785.5 809563.3 1583222.8 0 1996048 1055400.5 1137688.6 0 0 0 0 418984.8 210.9472_37.7 - - - - - 210.9472 37.7 4 210.9836_134.3 1019586.7 568786.2 440081.3 454417.8 610462.3 446641.6 560648.9 329262.6 465027.1 454019.3 370259.6 508234.1 335462.6 288109.9 474393.2 443052.7 500543 497522.9 513813.9 495866.5 581729 618658.7 521518.6 484914.1 455568.3 349834.5 389322.1 385298.6 502416.7 505261 526388.9 623034.6 436381.5 641962 547937.2 607300.9 473236.5 480059.8 492271 0 396367.7 481271.7 413115.9 361228.8 249330.6 393943.3 463187.6 504766.6 341229.4 298257.8 331666.2 331620.3 269191.6 269784.8 537275 295152.2 563503.9 495956.5 465669.5 423666.2 379438.5 466935.3 539888.4 472313.9 668493.3 611067.1 591053.2 481987.9 658090.8 506902.2 523915.7 325726.4 625407.8 637563.9 344265.3 272303.4 415037.3 561404.6 578116.8 470311 533004.4 500262.1 546715.8 577418.2 264921 616152.8 400812.6 409767.6 425905.9 504020.6 352688 437231.2 425589.3 583318 290965 609904.4 633248.1 372705.5 339523.1 346499.9 455605.3 343173.7 333693.7 506431 421037.2 481141.3 360772.9 360008.3 553766.6 479822 483716.5 680620 596328.9 375023.5 599225.7 626695.9 302566.1 592029 629902.6 483217.5 525859.2 248512.5 404961.7 231133.5 618936.2 548169.4 488651.5 439270.4 486521.1 495140.5 551464.7 567239.4 464813 513067.9 372501.7 482681.1 674377.2 524090.3 407823.1 529050.5 455866.9 416213.5 179541.6 626630.1 543528.3 440533.7 355900.9 237425.7 356715.6 377106.8 482436.3 312869.4 426437.4 385314.2 431364.7 616446.2 541839.5 307364.9 388537 423725 621261.4 519100.3 482377.9 462350 520946 324755.2 313401.3 427799.5 539366.2 634891.2 599831.7 327285.8 417526.5 304460.5 405622.8 480744.2 418378.6 323524.9 401963.4 561507.4 619552.2 262577.9 478879.9 398677 401356.3 685354.6 692091.2 593227.3 671571.5 650864.6 660801.7 445479.6 386209.7 659145.4 475242.7 509373.4 382522.2 462938.5 317983.2 382214.8 394794.7 373121.8 553397.1 538859.4 657435.8 644003.5 567416.4 381886.9 541175 277674.6 395374 263919.2 226374.8 539681.3 507505.6 340131.1 416177.2 486934.8 484657.7 341353.5 425018.4 548946.6 300575.8 344661.1 586520.1 597900.2 433229.5 549472.3 500654.1 437654.4 510035.3 333153.2 449200.3 614424.1 600923 593514.6 511585.4 509054.3 554887.5 511109.5 366119.1 649646.8 731098.3 393827.7 310879.1 265553.8 600845.2 210.9836_134.3 - - - - - 210.9836 134.3 4 211.0184_18.4 1872673.1 0 0 0 1244551.1 719035.7 0 423414.2 0 0 0 0 0 0 0 0 390050.3 0 0 0 0 352815.9 0 0 987366.6 0 0 0 0 0 0 0 0 0 0 0 0 346573.7 0 0 0 0 0 0 1409287.6 1604266.3 1117024.3 1885350.5 0 0 0 1319908.3 0 0 717974.3 228321.9 1405745.6 1869898.4 1321725.7 0 2434436 275361.1 1230807.8 0 601213.6 1250020.8 155601.9 719561.7 217411.3 460698.1 468171.7 0 1148373.2 771469.1 0 2188268.5 188740.8 257247.8 870946.3 879663.4 404863.2 236672.4 301592.1 182730.7 690320.9 459777 1299621.3 172809.8 187881.2 1231012.8 219206.3 577205.7 1294880.8 680624.4 142840.6 190177.1 1669617.3 0 0 0 0 0 1016603.5 229427.3 1059554.6 409590 272375 1696343.8 758514.2 279241.6 266122.3 234729.6 1997955.3 236680.4 510086.7 1040653.9 0 262756.7 0 1301416.2 1643594.6 0 276638.9 285850.2 734001.3 0 733867.3 0 2028771.8 1323116.6 1067824.3 1633900.7 447313.9 0 1314834.7 0 216115.9 0 0 300112.6 245900.6 287471.3 975327.4 224774.7 242402.5 252415.9 700849.6 0 0 0 0 0 0 0 488746.8 0 0 0 0 537406.7 0 718955.9 0 1059003.7 0 0 294763.8 0 0 0 852710.4 0 0 0 0 0 807496.1 0 0 0 0 0 0 0 0 0 0 0 369653.8 0 0 168065.7 1251788.7 0 0 2466253 0 246483.9 0 0 837890 0 1167733.8 0 423228.5 1222263.7 319490.6 331283.4 1492547.8 414818.2 304684.2 929621.8 1419857.1 370277.4 1007936.5 345840.3 1647819.3 321281.9 0 1147893.4 746572.9 305516.8 0 0 465020.4 2250862.6 746527.2 391067.6 589096.5 355775.4 349253.5 0 0 1158555.1 0 0 0 0 0 209262.5 0 0 0 0 0 0 0 211.0184_18.4 C07504 Zonisamide M-H Unique InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N 211.0184 18.4 3 211.0248_36.1 1842111.8 2500819.8 3731702.6 1552666.6 1623245.7 1633719.3 1762461.4 1642390.9 1635746.2 1985507.8 2003612.3 2572409.7 46120474.7 2233867.4 1940251.8 2457870.4 2668119.3 1608905.1 2346725.5 3137643.1 6584941.5 3249949.3 1647893.8 2570146.5 2451772 0 1959048.9 2267060.1 2889414.3 2069797.8 2480301.6 1659557.8 1976883.5 5700091.8 4181485.2 1660384.6 2573813.3 2070141.7 2246838 68880759.2 1717824.3 2935778.9 1841770.2 3256657.7 2093472.3 1983148.4 2140480.2 2277089.8 2701848.8 6344549.1 3856573.8 0 0 0 2008246.1 0 804070.3 0 0 2648917.3 6654610.4 1161443 0 2785422.7 8763676.4 18454278 278445.2 12340494.4 0 2400648.6 0 22850909.1 0 4300699.1 0 0 17927816.3 336801.4 11959280.9 0 0 0 4617409.1 74437.3 0 0 0 3828186.8 3596572.3 956762.7 17697936.2 131890.5 12362197.3 4395081.6 254283 11939828.5 3813054.8 13434624.7 10304854.7 3002041.3 5761680.2 14048137 17872199 3312188.9 3331489.6 2825457 3182945.9 2412494.3 1706694.6 2865038.2 5079285.4 547009.2 6301896 754837.3 2563759.1 1639899.9 1413123.7 4417119.5 3250579.4 17456723.3 1042997.3 5954424.1 752302.2 15381871 5469881.9 6284980.3 256934.8 223460.5 996477.6 0 3403123.3 2015204.1 8480292.3 2052727.3 2976184.1 2211958.2 4068816 4330432.9 15575472.6 3027500.4 776387.6 3323341.1 760889 5699960.2 1838936.7 7700757.5 0 0 12982698.8 2343862.6 0 0 19287.4 2011872.4 672386.2 3015.8 404380.2 0 0 4910461.5 0 1060816.3 0 4598365.2 5319074.7 1079042.9 124214.1 27573573.2 227175.9 0 3437399.8 39615998.5 0 2055972.5 459757.7 30705383.6 20415.5 5571506.5 0 577838 99633.8 390957.6 28344469.6 27848384.6 458388.4 0 0 46667696.8 0 0 1115071.6 0 0 492855 0 557154.7 1529333.4 809065.4 2420907.6 3564064.6 0 0 192428 0 2526205 1003814 2190505.1 2379144.4 73413.7 1269605.5 4241219.3 4288286.9 2760940.9 240588.1 2668039 4506529.5 901955.3 1408525.2 37464241.8 2329977.9 10389947.7 1501270.2 0 3249706.2 824295.3 161407.2 16958416.5 3040648 839291.7 2276494.4 1705953.8 3449194.2 52048844.6 486363.1 316377.7 4295441.2 3213840.1 1476145 1117552.1 2046521.9 0 1493939.7 10172441.6 5878264.1 0 2098652.1 0 211.0248_36.1 C04366;C12624;C18338 3-(2-Carboxyethenyl)-ciscis-muconate;2-Hydroxy-6-ketononatrienedioate;(2Z4E7E)-2-Hydroxy-6-oxonona-247-triene-19-dioate;5-Carboxyvanillic acid;5-Carboxyvanillate;4-Hydroxy-5-methoxy-13-benzenedicarboxylate;4-Hydroxy-5-methoxyisophthalate M-H;M-H;M-H Multiple NA;NA;NA 211.0248 36.1 3;3;3 211.0361_47.6 962178.3 0 0 0 167189.9 1215318.4 122051.5 421674.9 744545.5 457926 859443.3 328812.5 760050.8 434808.9 194576.4 409435.8 451769.6 396161.1 791227.5 0 0 812068.9 101079 710934.2 0 0 0 1034281.9 517485.3 188175.6 426340 464207.1 610343.6 0 1685962.9 445193.4 674672.2 255581.1 2132927.3 623678.4 607869 398737.7 202138.6 0 973275.5 108356.2 207769.2 523649.9 0 0 0 0 0 0 458385 283300.2 361692.2 321718.4 384979.9 0 473924.5 800190.8 468087.7 481135.4 345935.6 304604.5 643930.3 266383.6 358191.1 385090.2 882967.6 142105.1 977392.7 494338.2 0 0 458847.5 746698.1 807420.8 229613.7 387969.2 203398.4 569063 2753411.4 319674 347713 695829.5 504658 1602931.9 257223.8 586823.3 394425.4 443893.6 727854 1137476.1 927198.7 454697.8 0 0 0 0 0 0 1199477.7 452305.9 797755.3 382686.9 467555 383248.3 236794.2 278752.3 971260.1 280649.4 321348.4 2067318.5 446409.5 306135.9 1003152 708190.3 745486.2 682280.8 0 222327.8 0 1185134.6 196066.4 442806.2 288022.4 395344.7 210547.1 1808334.3 520398.3 301985.7 1002662.2 1767785.4 402099.9 303742.1 686712.3 0 279608.9 330261.6 501651.5 358156.7 267198.1 441323.7 360737.8 0 0 0 0 0 0 1012669.9 680741.6 194830.4 482548.4 385701 536583 632767.3 931369.1 299651.7 322104.9 1331853.9 154267.9 1176289.5 686432.4 407073.6 310175.8 175080 647638.3 156013.4 423615.4 752361.9 0 0 560726.4 1035272.1 358549.7 251525.3 168400.2 191212 411622.5 344746.3 0 0 0 469491.1 564661.4 364502.4 512875.6 342927.4 1540581.2 485680 811932.9 400406.6 775558 0 2547660.1 0 0 0 0 1085433 0 487334 273277.3 476672.2 297967.9 270290.8 1798369 439432.3 380820.1 192797.1 1065113.9 293002.4 454919.1 369884.2 994520 115036 149875.4 471453.8 508994 0 0 0 395535.4 1725111.4 270632.5 968354.7 251057.2 660405.8 1096453.9 176098.6 1699008.3 0 576418.9 159365.1 399337.7 0 451472.7 547626.4 0 575718.9 0 0 0 596558.6 211.0361_47.6 - - - - - 211.0361 47.6 4 211.0464_41.9 1877133.2 339823.1 251620.6 0 670129.4 589893.5 626950.3 513753.7 860270.6 778792 0 636883.3 0 838928.9 642573.8 503544.5 1371127.3 722983.1 1047179.3 691178.6 0 813117.1 569230.5 856624.9 1108337.8 1022425.3 317727.6 1314261.7 818920.6 1056142.1 803510.1 817945.3 639235.5 3365333.4 834713.1 1469552.9 936133.8 1401379.7 1043076.8 756406.8 883185.7 1038524.9 1047517.1 1479063.9 1056135 986550.7 1000774.9 1100346.9 0 934653.7 1396827.5 214505.2 682105.2 0 526967.8 778819 677437.7 586868.1 545970.2 710707.2 688394 988368.7 644229.3 1009413.5 912487.7 1092299 836748.4 781757.9 903257.9 953467.9 1871687.9 834159.9 837362.7 561568.1 49088.1 148066.3 989273.5 522919.2 1217828.1 1046903.3 1789518.9 805652.6 1788225.9 1188162.5 934069 839786.6 954532.7 1148435.8 2238164.7 1608368.8 1753324.2 1095223.4 1191440.5 1642267.6 1141776.3 958635.8 1459902.2 236004.6 29040.1 1182458.9 1072303.2 72108.2 814828.1 664778.9 1048707.8 995630.1 867145.9 588931.6 1047110.5 622635.8 839919.3 820806.9 639560.5 788791.6 828584.6 779461.9 1596846.3 1043177.7 1142046.5 1397276.5 844612.5 814694.3 696289.7 0 1542234.8 1546913.1 1460558.1 1041576.3 1095228.3 1223865 881844.3 1249835.6 797324.3 707937.1 796157.4 2166353.6 959866.6 535377.6 1965197.6 652328 958041 1395599.3 1074401.2 2398748 1804661.6 1312537.8 790334.6 758150.6 1153710.7 324351.2 377295.3 286585.9 566341.6 465661.2 976596.2 658901.2 639830.3 728399.1 482857.6 1290355.1 833492.2 621170.3 663699.9 572968.5 780707.4 625336.2 1117329.1 634947.5 1498114.4 952071.7 1315932.4 775984.9 594634.3 572861.6 759717.5 683156.7 1378086.9 1106027.5 1050108.4 913558.7 1416140.8 1426279.2 1181947.1 1028444.1 981611.7 1329298 958743.1 1390510.6 916946.4 2269636 3170667.1 844587 899764.2 1493325.2 890455.6 851937.7 1375634.2 598475.7 1444935.2 0 460065.4 0 923392.6 779354.5 484467.2 382391.6 558737.9 745687.8 596046.2 1679435.1 963188.1 566305.8 665447.5 817187.7 1048010 898096 926609.9 666077.7 1312487.5 760184.3 1002053 946986 625309.5 352847.3 1010545.3 2083801.5 1904785.2 1159546 963661.9 1151863.4 1265311.9 1352183.2 1176227.7 988368.3 385207 1247834.9 904734.1 2715142.8 1495503.2 1354149.2 863391 1174588.1 922440.9 493688.3 849343.5 650502 943539.6 211.0464_41.9 - - - - - 211.0464 41.9 4 211.0556_154.5 464957.4 375824.9 343621.1 374812.1 716799.7 496618.4 658437.2 545109.8 428642.4 826734.9 813646.4 647172.9 735549 670736.4 572030.8 732443 750750 672649.3 833181 662426.6 639808.6 611820.7 625420.4 672170.3 707675.2 757512.4 635515 994197.2 896112.8 745812.5 1377268.2 964259.6 837228.5 1095140 959821.8 1270997.5 776353.9 462159 1028824.7 951911.1 747957 1134398.9 880672.9 999342.9 937635.6 915104.3 975347.7 836337.1 1145386.9 1066223.3 1184429.6 481828 509004.6 777677.8 820977.5 857057.5 751421.3 679014.9 1056266.9 630012 342953.4 876314.6 901391.5 879960.5 543206 800251.5 591922 640505.4 826136.3 1017056.2 1346755.7 1178517.7 524148.2 568682.8 645115.1 1241151.3 1147259.4 382607.9 955178.9 554516 1013185.4 551431.7 1610307.2 527266.4 467550.5 845099.7 1349658.8 799723.2 434447.8 745180.5 725469.9 704998 1006510.6 767633.8 318347.6 640983.7 906727.6 1242367 1052979.5 999272 1277208.5 1356676.3 1460558.7 693353 1124548.3 387928.5 1147091.8 513394.3 1030527.6 510229.5 761182.6 485704.9 952949.8 764089.5 928957.7 808614.7 1554236.6 1112267.8 1059792.3 750245.4 1015292.9 355683.4 815729.1 549253.5 411323.4 652274.8 560133.8 875363.1 414853.6 889975.3 745079.6 1296771.1 642494.4 595002.9 777399.1 725311.2 964876.4 659949.8 1037487.8 495643.5 717638.7 796694.7 635696.9 615248.3 813206.3 678710.6 803262 755549.6 925067 770512.8 800672.1 837072 918011.7 754147.5 704572 428510.7 875864.5 778349.1 602441.3 1511364.9 1121515.8 924024.5 1480196.2 511423.5 1051059.5 675769.9 1184737.8 884249.6 1025775 637968.4 562998.1 507993.7 658181.7 1032774 1827772.6 821468 952962.5 698435.3 841272.9 661124.9 856706.8 648811.6 511825.2 643867.1 985053.1 719731.8 567740.8 847930.1 520221 284827.5 522345.9 779506 972720.2 1008260.3 913218 456450.4 735815.1 609857.2 724240.7 527643.8 641894.6 541396.9 354318.5 983141.6 305104.1 1092357 984667.8 1077127.1 916436.8 1140211.5 418800.4 543691.9 882811.7 955280.5 598605.6 793130.9 1110680 352295.8 243511.5 553346.1 1235015.7 1059927.5 509222.6 819933.1 1278478.8 1125857.8 998441.7 1382920.8 658772.1 712535.4 890005.4 1080257.4 748657.1 1027527.2 482399.3 625287.1 925394 768919.6 1083187.5 879897.7 1142664.3 577939.3 432291.9 728768.7 771425.1 1175595.7 820754.6 211.0556_154.5 C09020;C11214 Adifoline;Thiocarbohydrazide;13-Diamino-2-thiourea M-2H;2M-H Multiple NA;NA 211.0556 154.5 4;4 211.0613_22.4 1264741.9 549022.2 294222.7 2013856.3 2024832.3 1536514.5 1502530.6 974654.8 1943149.4 788927.5 883995.9 0 0 2247466.3 1626195.6 0 470222.2 1703382.8 2053764.4 951198.6 0 1216859.5 1884834.4 0 1535302.8 672177 0 697335.2 0 1050414.7 339760.4 1017928.5 842923.9 0 1147832.2 8204.1 0 271167.8 211712.3 0 629647.9 0 1529552.5 0 1080102.2 744306.2 0 2220509.3 1661921.8 2440378.3 647224 2551610.1 613872.3 885246.4 723254 1548130.8 18756.7 511137.8 1950152.2 2484196.4 473421.6 932196.4 1556272.1 429732.2 20581.7 255785.4 1069818.1 477050.4 1500143.4 1438101.8 580200.4 36.8 90568.4 2055001.1 312759.3 30168.6 28241.5 1104836.9 1286296.6 1347621.3 770638.7 1729122.5 1290346 164520.3 1287226.7 1594485.2 1112037.9 2445079.6 2314348.6 643.6 1169702.3 32505.3 990879.7 2209641.6 520045 2189260.6 972418.4 19899.5 1239262.9 1091686.7 657912.4 1106760.1 205428.4 2518302.2 192487.9 206346.9 1087152 319873 1312979.1 193943.8 194466.5 1961029.2 682574.9 1796636 210912.4 987838.2 3086681.7 487129.6 389896.8 356342.2 547707.7 1286284.4 699734.3 1092581.7 1228412.1 1124998.7 647376.3 682374.4 1085498.4 417750.9 217791.9 1616720.2 1466452.8 2098631.3 180103.2 1961143.3 1738944 499608.4 1132114.5 1183513.1 318783.6 884977.3 871676.2 1137844.1 1317750 2206122.5 202819.4 207744 3163811.3 1676189.4 991830.3 334931.2 889483 534768.2 446621.8 1108829 747390.7 123017.8 415399.7 715512.5 190370.9 120839.5 497872.2 455351.8 635275.3 1329113.9 381690 3175642.5 1156517.2 1243359.7 118984.7 170165.3 127750.9 925487.9 162863.1 0 883341.6 1372916.8 1743045.1 2336999.4 1086989 1071256.4 3029273.2 117658 1723613.5 1299745.7 2140578.4 123700.3 1702058.4 1035685.6 145534.6 902514.6 1823555.3 1503635.9 1940711.5 2137111.2 146680.9 1154798.9 1412173.3 1191491.7 1577567.8 549759.9 116842.7 1860856.6 1523353.5 350439.5 60668.9 2315944 344234.5 773859.3 532712.6 86962.7 59632.4 1791503.4 762792.1 2060472.7 1828990.1 270150.5 1483333.5 92074.6 41362.4 800200.1 1004671 851743.5 1555453.9 451234.1 73938.1 1156818.4 1428691.4 1631597.5 202145.8 2158745.1 1888257.6 744996 1203450.8 508198.6 399626.2 1734007.9 2009302.7 34182.6 1713231.9 873690.7 0 83752.2 674627.3 2959749.8 1467370.4 211.0613_22.4 C10674;C11155 Danielone;n-Propyl gallate;Propyl gallate M-H;M-H Multiple InChIKey=ZTBAPEIDNUHRNC-UHFFFAOYSA-N;InChIKey=ZTHYODDOHIVTJV-UHFFFAOYSA-N 211.0613 22.4 3;3 211.0837_25.1 3434965.1 2069972.8 11151201 6014264.1 0 0 0 1267987.9 0 3550432 0 0 0 0 0 0 0 0 1944532.6 5972893.1 0 0 2035197.3 0 5543389.4 3869464.5 4304473.6 1566656.8 0 0 6600099.9 4099403.3 2845287.4 0 0 9872864.9 0 2949189.4 0 4692512.8 0 0 0 0 2595163.6 0 0 0 3728029 0 1620447.5 2216338.4 5116269.9 3331807.9 0 2789885.5 0 0 528155.9 0 5246175.1 0 2889520.5 0 3087303.3 0 3965291.4 0 8726771.9 0 0 0 0 0 3808824.8 3892078.3 0 0 0 0 0 0 0 0 5341063.1 2664638.7 5178653 0 0 0 0 0 0 0 0 0 0 10068500.6 3096562.9 1659826.8 1722807.5 1167948.5 2208814 5182491.6 0 0 0 0 0 0 0 0 0 0 2029037.2 3121752.3 0 0 0 0 0 0 0 8209922 0 0 0 2319601.5 3435120.9 0 0 8569733.1 0 0 0 0 0 0 0 0 0 3759535.6 9599474.3 0 0 0 4307500.5 4704013.4 2387130.5 2014313.6 2991909.9 2366137.7 0 4077218.2 11595306.2 0 0 6120488.5 1915199.9 0 0 0 0 0 5620112.3 0 3822967 8631063.9 0 0 0 0 0 1967314.6 3257883.8 0 0 0 3004230.8 3292690.4 0 0 8707783.4 0 2624146.2 0 0 0 0 0 0 0 0 3882678.9 0 2463562.4 5715300.7 2212473.2 1855053.3 2105988.6 2487273.4 0 3040260.9 6245559 0 3050582.9 2366109.8 0 0 0 11154723.5 11588771.9 0 1702424.9 0 6092451.5 0 0 0 8699762.2 0 4608126.4 4560919.2 4157410.6 6483271.7 3652929.5 0 0 2976001.5 1708276.4 0 1851751 0 2836845.7 0 4476813.3 0 0 0 0 0 3487883 0 2827382.4 3015208.4 2242252.8 2084757.1 211.0837_25.1 C08255;C08260 Perseitol;D-glycero-D-galacto-Heptitol;Volemitol;D-glycero-D-manno-Heptitol M-H;M-H Multiple InChIKey=OXQKEKGBFMQTML-UHFFFAOYNA-N;NA 211.0837 25.1 3;3 211.0877_123.3 0 0 0 0 0 0 0 0 0 273085.5 2664156.8 147819.2 369320.9 0 448771.5 0 0 0 0 0 0 1014437.7 0 1026841.2 0 0 0 1794322.9 0 0 0 0 0 456547.7 0 0 0 483800.4 140193.2 0 0 0 0 0 0 286592.4 0 61984.9 0 0 0 0 0 0 0 0 158181.1 130689.7 1068238.9 113892.9 114740.2 2486961.1 100269.6 138883 2432817.3 0 0 1212100.4 428866.9 491968.2 0 754127.6 117427.4 0 0 0 772932.8 110303.9 0 122037.4 1630685.8 0 0 0 119867.5 0 0 99474.1 0 0 1529262.1 0 1469508.7 500495.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633109.5 0 0 0 0 217327.1 0 1499214.9 0 0 0 0 0 0 0 0 0 215709.5 0 0 1371904.7 0 0 0 0 2251963.9 1151697.5 1230683.7 0 0 0 0 0 420444.7 0 0 0 0 0 0 0 0 0 1827042 221254.6 0 0 0 0 0 0 0 247357.2 0 328965.8 0 0 0 232818.8 0 156014.5 1677557.3 321066.1 0 0 0 0 1220076.3 0 0 0 0 0 0 0 0 0 0 468323.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1261862.2 234166.6 0 0 2042755.7 0 952525.9 50159.2 0 0 0 0 764259.4 0 1999362.5 0 0 0 0 0 0 0 188882.7 1356331.7 0 0 0 0 0 107891.2 83188.9 0 48213.1 0 49708.9 0 0 0 0 0 0 0 0 0 211.0877_123.3 C06538 Harmine M-H Unique InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N 211.0877 123.3 2 211.0976_155 438327.9 260027.2 323277.1 428734.6 417292.1 241220.6 483191.5 194805.7 283308.8 354309.3 450262.6 382301.2 317174.4 227651.4 257858 344377.9 297412.8 472000.4 362138 340546.6 345000.7 251887.2 345180.4 358907.2 198916.8 240289 268007.4 347781 132327.6 565511.6 189628.5 392654 444786.6 291556.4 233960.3 318662.5 245275.4 283014.8 375621.1 138115.2 468577.7 232731.8 424479.7 471253.6 558569.3 370687.3 209063.4 263928 390560.3 194791.9 212098.3 261082.4 311344.2 294679.8 182284.4 169265.1 252176.1 340838.8 329395.5 434111 250370.4 217889.6 184955.3 266641.7 225166.7 394546.3 396016.9 246845.4 511566.9 238219.4 404908 353840.5 425915.4 230118.4 376551.2 370411.1 418957 195920.5 241755.2 390558.9 413083.5 272878.2 336919.1 199294.7 219614.5 328867.6 469243.4 338142.9 376677.4 637289.7 263024.3 303310.9 233418.9 238881 264014.7 587247.6 382795.5 362134.7 387329.9 320189.1 181076.6 205526.9 280981.5 336707.2 365315.4 314571.6 343913.9 215371 438349.4 216818.5 356434.2 239854.9 402861.6 248876.8 317456.3 339586.2 439708.4 390415.5 312069.7 243906.9 282113.8 298007.9 235975.6 365706.5 302470.3 301494.2 563412.8 131256.6 554328.3 318360.9 309389.8 154545.6 393376.6 384035.4 201405.2 396324.9 440232 586517.3 270338.5 189966.4 319346.5 292023.1 412702.7 445500.8 388453.4 340899.7 367163.4 183069.1 411582.4 103885.4 228963.9 230541.9 339909 381659 313130.8 333976.4 351507.1 433270.7 350101.5 144554.8 255072.4 294920.8 374319.9 549298.4 406903.6 274357.8 329478.1 532516.6 392254.4 341584.3 327095.2 324697.6 235193.9 397630.2 367393 319238.8 257609.9 348203.7 246655.3 198717.7 543355.6 348726.3 259111 363484.1 247074.6 135384 390127.6 331614 428402.3 355202.6 591376.3 244229.1 240989.2 270468.8 183393.4 244317.5 317090.9 498638.9 320151.1 270363.5 315520.9 292884.9 401076.4 329791.1 135804.5 295675.9 309553.8 467544.2 300935.9 346480.5 313940.6 286511.8 346349.7 450224 438503.4 474199.5 469566.4 379661.9 150522.6 403008.5 424176.4 292944.3 408192.9 212155.7 277581.8 476061.2 363755.6 372270.1 234593.3 547404.5 290717.6 205887.5 411001.8 136616.3 304612.7 335232.1 374640.6 289228.7 324561.4 252339.1 442237.9 199861.4 169060.3 137481.7 237053.3 251923.9 506553.4 211.0976_155 C14617;C19254;C20790 Chrysoidine free base;Grasan Chrysoidine;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline;7-Deoxyloganetin M-H;M-H;M-H Multiple NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N;NA 211.0976 155 3;3;3 211.0976_47.2 2214866.1 1901659.7 1896480.1 1717053.8 1545962.7 2440267.3 2279361.8 1536982.2 3578440.2 7000086.8 3599266.6 2076782.6 1507844.4 1196680.9 1889657.5 1567930.4 1692756.6 1962846.7 3958816.6 2442753.3 5356592.3 1851612.3 2177885.7 2210558.5 1708164.6 1770098.6 1898238.8 3797440.3 1803863.7 3109175.4 1918724.9 1652651 4763025.6 5519845 1365349.1 4456857.5 2236218 1697392.5 1377506.3 1859883 2883759.9 2237551.1 1915476.2 2415557.9 7308325.2 2591144 1767515.9 1218288.5 1959391.8 1848735.9 2074154.9 1931669.7 1841128.5 1708453 3458518.9 1909169.9 2882624.5 2854803.1 5749432.1 1648725.4 2584445.9 1749931.1 1935440.4 3586711.4 2638493.8 4753663.7 1298491.7 3425101.6 6110728 5764763.8 1362749.6 1978755.5 2315293.2 1838947.2 1683186.3 1856270.1 1893121.2 2619545.9 987622.5 1363587 5403400.3 1243026.5 2620293.3 1338007.4 3606393.4 1280398.1 3825227.3 2191487.2 1685890 4692392.3 2403345.5 5018251.3 1653745 1798707.5 1289775.8 1199912.6 2546441.9 1505799.1 1608069.4 1538554.5 1754767.3 1326502.3 1276481.6 2360444.5 4244116.1 3723835.4 3080965.1 753335.4 3070802.5 2874155.9 1663280.3 1792740.8 1757930.9 1632430.5 5512046.5 1664420.3 3150978.7 3298956 949244.5 3276358.8 653258.9 3863895.6 1996016.6 1764229.6 3425979.2 2851477.6 1611496.5 1708120.1 3600252.8 2376236 1177140.3 6518772 3750438 2272709.8 1100518.4 6261984.5 2683899.5 1283311.9 3402337 3300510.1 2646235.5 2726577.3 855616.6 2566442.4 2982113.5 3522029.5 2215894.4 2003385.7 1947257.2 2089301.8 2425300.4 1726633.1 2565770.6 2288243.3 8589636.3 1972279.8 2364189.3 2747349.7 2507995.7 1209287.8 1529399.1 1832928.8 2232105.9 4051599.4 4085706.4 1916342.5 6526180 3116361.8 1999058.6 2577588.4 3731274.2 1822462 1488325.4 2043831 1819743.1 1134978.9 2521382.2 1181355.2 2347923.6 2258406.6 1774527.5 1619974.7 6021046.5 1312654.7 2249940 1633542.4 3403220.4 1966064 2094302.8 2172289.4 1899021.1 1580782.2 3191321.9 2316847.1 3023604.2 2137272.4 2482580.5 2114006.4 2085317.3 1786375.9 1860199.4 1981153.6 1735500.3 1988772.7 3359524.2 2083919.6 3588894.7 3244145.2 4578276.5 3223854.6 3355032.9 3501500 4425242.1 1655375.6 1828221.2 5377002.4 5189622.7 4767018.2 1605990.4 3124139.9 2879843.5 3543160.4 1466715 1773610.4 1747705.7 968558.8 2111630 1859629.1 1701655.2 1042638.6 5038074.1 989019.5 1468538.8 1478134.7 458583.3 5409178.5 2700871.6 1150074 3783724.4 2714173.5 897857.1 1583857.6 2269433.3 1697022 1727093.9 1663393 2224208.5 211.0976_47.2 C14617;C19254;C20790 Chrysoidine free base;Grasan Chrysoidine;MeIQ;2-Amino-34-dimethylimidazo45-fquinoline;7-Deoxyloganetin M-H;M-H;M-H Multiple NA;InChIKey=GMGWMIJIGUYNAY-UHFFFAOYSA-N;NA 211.0976 47.2 3;3;3 211.134_190.7 639415.2 522033.6 721971 670169.2 2780886.5 560773.6 603190.5 765403.6 2283314 3918867.1 873470.3 705924 1866288.7 596670.9 724218.5 3111277.3 4196936.5 4347328.1 1215353.3 3403499.6 988624.9 693127.9 514662.9 727013.7 3397341.5 520647.5 648398.1 672150.8 2654215.7 802596.2 985274.6 951441.8 839216.1 917021.4 1081649.7 3746747.9 771233.6 733315.9 613597.3 2083750 2659456.2 884779.3 733356.3 1809083.2 917902.1 985366.4 1347167.8 1801039.3 697749.2 758782.7 644015.7 553455.4 920743.2 791349.8 863282.7 1592795.4 2161666.5 3105006.6 897611.5 998971.7 1189940.7 953140.8 978218.1 1257832.8 860383.3 983489 724536 1380992.8 1015601.2 1158683.7 7349568.4 1223293.7 1296306.3 921912.7 761272.2 882097.4 726722.3 504680.2 1647513.3 1418095.4 1639545.5 1188161.3 828868.8 1261467 3650155 3830270.9 1922729.1 747015.2 1381092.7 1761070.8 1053200.6 2205493 874706.9 1158526.6 847785.5 1401568.7 1095640.1 896112.8 758042.9 922371.1 1062091.3 608389.3 1013032.1 1013354.8 1148924.8 971078.7 1096034.6 1152299.7 4426953.2 1693605.8 1399803.7 1834643.2 1046742.1 3157843.7 1073416.9 870977.9 1154603.1 1128713 1105796.9 1128464.5 832617.5 1178135 2308878.8 997045.8 1062225.4 1193710.3 1378143.5 1437459.3 1274735.9 828262.7 906560.3 1889800.3 1049720.7 803223 1016793.9 2589855 1036610.5 972105.2 1730643.9 1140514.7 996060.8 1016824.3 763987.1 7746617.8 1090610 1131339.3 948523.7 1004010.4 1028675.5 520753 461914.7 571726.7 1089111.2 507962 3477696.1 1066799.1 803018.7 2961766.9 705618.7 4435170 2107642.6 759060.4 848613 3492245 2369187.1 531040.5 865567.3 900607.3 3533929.8 806385.1 800919.7 841098.6 961929.1 818930.6 739002.2 1034589.9 916584 130579.8 719389.9 1543170.1 1222794.4 1237748.3 984940.4 1272373 1142737 4068617.2 1086551.7 2121133.3 510784 1631003.2 1146929.2 3615144.4 1106605.3 268934 1938257.2 3256100.5 857307.4 1105792.9 409555.5 522351.2 848681.1 999415 1126882.2 682889.5 911998 1215354.8 2351492.8 1286497.8 805659 1056851.4 2110692.7 2456123.9 1010055.3 2287494.3 1723351.4 1535077 878276.2 699392.9 3017829 1140375.2 750715.9 2203020.1 899864.8 679197.2 898459.5 1297006.4 5749891.4 916890 767444.1 908944.7 1040700.7 1625096.2 1301236.3 642085.1 1114648.8 1441253.6 1150611.5 875506.9 1119069.2 1513354.1 937608.2 875628.8 6249257.5 1020516 1100934.8 984695.7 861767.4 211.134_190.7 - - - - - 211.134 190.7 4 211.134_51.4 2193214.5 3330871.1 3560895.5 3404750.8 2724149.1 4381569.8 7053304 7527121 7083799.8 8366769 8309788.7 2245583.9 3136584.8 1241565.4 3134259.2 4359437.7 4729141.8 3934442.7 7172708.1 2337019.5 3468963.8 4858864.3 6004069.2 6570701.1 2583968.7 3449279.5 3682853.5 6720119.1 4550674.6 8110048.9 5381094.5 8171953.6 5392058.8 1977504.2 1946961.5 3700973.8 9901338.5 2945012.8 4764644.2 3423905 3330491.1 2878561.4 3678049.7 2884828.2 7467164.2 6266054.3 4285775.1 4429713.9 3616821 3172483.9 3239043 3399136.7 5112493.7 3855549.7 6687427.5 3075001.3 3011177.3 3096623.4 2893155.2 5852866.6 3702799.4 4667091.6 3654258.9 6824835.9 2719115.5 6959323.9 6990275.5 2690225.1 2793114.5 4397420 4557077 2602808.6 4685535.4 3393336.6 4444241.7 3950039.6 1764648.8 6831384.6 3111684.6 4630025.1 6046067 4018600.2 3565573.5 2209677.8 10639544.7 5059013.9 9732626.1 3908336.9 9095741.7 3190832.9 2756359.1 4768412.2 3530307.2 2628155.3 4397786.7 3173707.5 9853193.8 3926129.3 3697637.6 3331469.2 3787080.5 5155966.3 3723657.6 5288673.8 3874410.8 4822081.8 7011381 2835691.1 8347475.8 12399634.9 2747917.8 5713760.1 3243505.6 2698352 5842390.3 4137413.8 8193535.6 3020300.2 2254387 4608846.2 4503549.8 6967746 3676083.3 3749994.3 3751919.2 3648515.9 1988426.8 2570813.8 4509722.7 6713502.4 1564897.7 6188091 7361523.8 6062029.4 2047575.8 4467144.7 4411197 1243937.7 4312630.9 5423261 3666528.5 5550836 4990839.2 4026870.6 5969469.8 4386638.7 4804679.1 5753925.5 3803228.4 3811895 3312421.3 2939659.4 2708412.5 2097397.2 9409291.7 2032471.9 2615664.7 4151937.9 3638985.9 4327092.4 2936688.6 4853363.1 2991782.1 5023767.7 4361472.6 9215899.7 6704439.2 6148134 9183649 2488583.6 4365606.1 2428936.6 2206537.5 5755436.4 3065524.2 3379055.5 3834462.8 3127479.7 5527750.3 3088104.6 9374746.8 5250819.6 4109603 3634918.1 7454378.6 5313602.9 6611738.7 2690073.4 4053385 2650051.8 6276351.2 4222736.9 4099336 7504986.9 4822472.1 1939043.9 7616249.9 4946228.7 2752468.6 3598187.9 4913336.2 4323885.6 2088638.2 8475607.4 4708840.7 2205820.3 4021372.1 4495075.5 3384843.8 4364018.3 2488064.1 5524776.9 9452475.2 3047639.9 5904034.6 2922731.2 5844193.2 3322244.6 5538454.7 3585892.9 4188504.2 2825121.1 2977748.8 4251006.6 10297455 4812381.6 5538003.1 3366019.5 3113746.2 6583530.8 2186325.2 7514674.9 8314962.9 2679441.2 1690431.9 1550143 7530122.6 4334507.2 5970151.5 6112817.7 2770136 4696779.2 5701691 4412028.8 4109589.6 3741853.8 2405141.6 211.134_51.4 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 211.134 51.4 2;2;2;2 211.1704_183.9 2563747.5 2476761.7 2287332.5 2422044 4764425.5 7007626.7 2377668.7 3527967.9 6291617.8 9889710.6 6333989.9 4039868.9 4255626.4 2369337.9 3592931.2 2441606.5 2856812.5 6253356.2 7397529.9 5978338.4 8045049.7 6514135.1 2259524.5 3472083.6 6546341.9 2478888.3 2572529.2 5860523.1 8563248.5 8385385.8 3965847 4437834.2 6144610.6 2855822 4963501.8 4040348.5 6601090.8 5234378.7 4301686.1 7732995.8 2352590.4 6123026.6 10634852.5 4587077.2 6394550.9 4778375.1 2740875.4 5234714.9 2379157.3 2334678.4 2623371.7 2735535.7 2807183.6 2818628.8 9326390.6 6752328.6 6917695.1 6063865.2 2916782.1 3196607.3 6446278.4 7910097.6 5426652.2 5948519.9 5178394.4 6604035.9 3116710.7 2904385.8 4789368.4 8418044.4 7153958.7 8535310.3 5509792.8 3694992.4 2693951.9 2606064.2 2863991.2 3725067.1 3703168.2 6066999.8 3583209.9 3654367 8019810.1 4414807.1 6426309.3 2342297.4 9447406.2 3734765.9 5831163.7 4269969.7 2100612.7 2308503.6 3347287.3 3289107.1 5495371.3 3271662 10220281 2385241.1 2255428.2 2280300.2 2406823.3 2462223.1 2459832.6 5761741.5 5009141.1 3235192 6510539 5525151.5 7959618.7 5501141.2 6130897.9 4085289.3 10274834.3 2985763 5634324.2 4335543.8 8986975.7 3495574.2 6842801.1 5448325.6 1710949.7 5283385.4 6975537.3 2480879.4 4634783.8 9240921.1 3764203.7 5014889.2 3115961.9 3568044.6 2537463.2 8299864 9875327 5605769.1 3839199 4632094.8 4043637.3 1831390.3 4256606.7 4278557.1 3205239.1 7381538.9 1949823.4 4515586.2 5320327.1 8323818.6 3642398.6 3662289.8 3214591.7 2422325.6 2460817.3 2108312.7 2981998.4 1627991.1 5819765.6 6044485.4 4575501.2 3351007.1 3301352 5879268.5 6738035.4 5265758 2277706.1 5223266.1 5027936 7626075 6884450.1 6921693.8 7559739.2 4624893 4131099.7 2388193 2614900.3 2292422.9 2108762.7 6857653.3 4268331.6 2932844.5 9013158.9 7233275.8 11209699.2 3006498.9 5244905.3 8692702.3 3814078.4 6226065 3937864.4 2833723.6 3848792.6 7625682.6 6356969.6 6094280.8 4394740.7 4047728.7 7416794.6 4119984.6 3449241.1 2309658.7 2063115.5 2464410 2473511.1 2332197.3 8247983.4 4762233.2 3533129.8 6388308.7 5265943.1 3254728.2 3027939.2 5219404.6 4647997 3791167.7 9331984.1 5651216.4 4998968.9 3749970.9 11166196.5 3404158.2 6718891.1 5544519.3 6265221.8 6480713.6 2512176.2 2397109.9 5194669.2 8400292 4131207.2 2780677.8 5338420.3 3257606.1 4919160.3 4396923.8 4221234.1 7046411.9 1669266.3 5512930.3 2963788.2 6501197.1 7798623.5 6764404.8 1591387.2 8213817.5 4204578.3 2494182.9 2384339 2197370 3378689.4 211.1704_183.9 C18206 cis-11-Methyl-2-dodecenoic acid M-H Unique NA 211.1704 183.9 2 211.1704_60.6 208280.8 283487.8 124451 146751.1 150567.5 161586.1 135992.3 144620.6 195499.2 248486.6 149590.2 147261.3 172026.7 352117.5 145238.3 123353 154391 301747.2 207837.7 123430.8 150745.1 241299.6 154965.3 163262.2 182174.2 137450.2 114245.1 160415.3 147513.3 235996.4 109180.1 167262 136507.1 143843.4 1203138.1 155822.8 163465.3 123230.2 115537.2 174470 219928.7 241783.9 225379.3 156032.7 160291.2 169195.3 197859.8 131947.3 162696.1 240857.7 162147.1 75873.9 129743.3 70104.9 166612.9 510841.6 168974.6 91683.6 169493 50171 226765.1 252653.3 525646.5 103390.6 149727 246341.9 138421 152130.5 58712.8 143231 171049.9 278478.3 218954.4 356969 48305.3 57003.3 63057.8 41083.2 49869.8 309689.3 416787 365769.3 371013.2 121467.5 218606.9 171232.6 373911.8 224408 77928.3 185393.9 199722.6 266372.4 474941.3 84849.7 269223.1 28194.3 476275.3 0 94430.5 62131.3 319496.4 10209.7 7264.6 268287.7 265321.3 121458 193604.8 81721.4 526376.4 188831.5 381144.3 276212.2 330073.2 360273.9 154929.9 359314 164159.8 151531.8 0 255328.7 205083.8 76697.5 225681.4 19598 297832 183361.6 0 142699.6 72115.2 188121 106615.5 254583 133771.9 293779.9 284854.7 86497.2 396139.4 56310.3 336870 149623.3 247177.5 137556.3 152645 12027.8 397988.3 150769.2 178282.3 167081.7 227311.7 134725.2 143800.7 545574.9 0 149802.1 162690.3 363678.7 108956.2 180720.5 0 130865 236802.2 137352.1 22979.6 173383.2 93375.1 671006.1 171652.8 218815.3 210411.1 129162.5 6187.9 162197.6 141664.9 191411 245797.9 270708.4 48469.7 194162.4 138895.8 201141.8 145482.8 268125.7 302741.7 35543.8 163071.6 90513.1 433693.4 154842.6 107653 117408 146894.2 300039.4 456152.3 123789 257405.7 221792.5 315260.4 71377 552909 41448.1 34081.5 116472.9 97438.9 111432.8 212854.6 347873.7 149362.8 348082.7 390413.2 43135.4 109373.4 264415.6 231483.6 322881.9 313761.4 57976.1 440192.7 328066.2 241138.1 41503 454745.6 192694.6 77504.4 181048.5 309426.3 421215.5 12058.8 39516.3 424889 253997.5 8075.6 174324.7 403118.6 258782.2 0 149763 206367.8 215776 138798.6 254902.2 229493.2 114342 157885.8 48036.9 176255.8 152156.6 12094.2 211.1704_60.6 - - - - - 211.1704 60.6 4 211.9312_122.2 938561.2 0 0 0 0 701541.3 0 0 0 0 230275.3 0 0 0 0 0 189560.8 0 0 570880.5 0 0 378456.4 0 650912.4 0 272159.2 0 0 0 0 0 673621.3 0 484749 451274.4 0 0 0 0 653444.2 0 511952.9 807193.1 695739 638487.4 0 273996.6 471743.5 173897.6 0 0 0 0 0 952491.8 193168.9 106554.3 396028.4 269868.3 348453.4 0 195385 330698.2 1127834.5 484444 578287.8 789847 730410.7 434543.4 0 689585.2 342480.8 510578.6 0 0 336917.8 713918.3 732031.9 377187.7 920031.6 664549.7 401376.9 805988.4 849665 775881.5 107962 0 641167.4 556525.2 0 506770.3 606141.7 412419.2 393441.3 441760.8 296544.3 0 0 0 0 0 0 484635 250961.6 794810.6 648378.7 337010.2 711118.2 482586.7 689409.2 416201.4 584846.3 718937.2 425850.3 363781.1 523083.7 58877.6 646644.3 899144.8 89397.8 262733.9 655618.7 238376.6 976354.3 755729 425703 856766.5 178277.2 853714.5 826677.5 906838.5 436800.2 346688.2 502030.2 412030.2 548706 183019.8 504368.9 673029.5 257241.4 1047110.7 473001.1 724418.3 101040.6 1056465.1 451754.6 0 206271 249477 174293.8 93848.2 468067.4 624935 378518.8 712285.2 906999.5 694708.9 498431.6 383072.3 852128.5 825446.1 521929 165264.6 77616.3 769540.4 593925.5 558243.9 461128.7 456878 771169 143409.1 537164.5 354853.4 50986.9 537087.2 417812.2 723728.2 301364.7 0 253627.3 837148.2 720814.1 1007614.2 775553.4 635564.7 689631.1 283315.8 1001555.4 700299.8 783865.4 517813.8 885556.6 641588.4 1057846.2 325126.6 363664.1 198551.3 0 324932.6 101451.9 180137.7 270422.4 579115.9 690702.4 769473.2 548910.4 472929.3 522808.8 378551.4 674122.5 66986.7 595694 1105179.6 754403.5 763503.5 955104.1 821263.8 725828.8 1088855.5 1097286.9 722339.1 406910 299503.2 692325 395704 679048.5 297867.9 383838.2 70388.2 667231.5 544435.8 688164.2 711024.4 426038.7 570638.8 689991.3 318483.5 229156.8 756161.7 664379.7 727109.2 1044130 311686.7 339196.1 335965.9 88740.6 211.9312_122.2 - - - - - 211.9312 122.2 4 212.0023_30.7 113455530.7 104691733 117758834.4 123634168.3 147292838.6 221784519 120765216.9 102082011 38407852.8 119818903.3 65733404.4 127604644.7 140849799.4 209244230.8 88478236 204457484.9 154904785.8 177768438.3 98210844.8 51971655 143896103.4 69797395.7 112040178.5 171328775.8 114513390 120294585.4 134457835.1 89940127.6 66403578 70656547 201984396.7 116428956.7 125351505.6 141410142.9 272712741 114528183.2 173050070.2 116546229.1 357514402.8 199268774.7 41585332.5 158658080.8 81955199.6 47918985.9 134999306 314592785.9 227253633.1 307167291.7 125057125.5 120172017.8 128595250.6 106718574.9 99588368.8 102369803.1 161231221.5 109851237.1 79144527.4 70620615.5 147086713.4 109669884.2 94914199.5 276150876.4 103277467.6 172676321.6 98135843.3 135873162.3 80719854.9 112831035.1 127912157.5 107539210.6 263555556.2 233464924 151009179.9 67708524.6 111982156.4 112236644.7 279682914.3 144809978.3 133045328 146967395.9 72522141.6 149027217.3 371440502.8 241602176.8 129578138.8 80592276.2 116166236.9 308750006.6 123664958.6 127315246.3 105166704.7 71881446.3 87457631.8 71514862.5 242915405.2 152507036 46114299.4 115910224 123363939.6 118589846.2 122946670.6 108243165.7 111072457.5 158545078.7 127414882.2 181986583.6 258886187.5 172891342.5 0 179005230.7 152234914.2 125271951.5 185838711.2 91599951.5 75697165.9 118537922.8 241352942.1 143214685.3 180471879 161625174.1 155283045.8 142387995.9 260729145 130745742.5 120692586.3 42204768.6 151291888 195031530 74646136.4 174999776.1 168110138.3 140585816.4 125085006.3 185787258.1 156179078.2 162333136.1 281588706.3 87105194.8 161491969.2 6180908.3 183165737.4 160978552 129620363 69612620.8 216257764.6 35992189.4 128272971.6 141429552.3 99685463.3 121029039.3 99860097.1 130015568.8 8379141.8 192220891.5 115333703 220507539.9 64843489.7 216580099.9 168079386.1 83211965.8 109193474.9 132554676.5 89802536.7 175313704.2 392116640.3 279688837.6 107206989.1 179465925.1 124967277.6 87737098.4 157270897.3 161575828.2 102170469.6 100208672 129032555.1 152812788.5 98885750.7 86971334 61415216.6 153244421.8 146868224.1 152338989 181241014.6 116775441.1 166316194.3 227333265 86639534.3 225352033.5 69311662.3 213246631.3 123317069.3 200170390.8 37066529.9 176499247.5 32241542.5 160866895.6 166253793.9 93413590.4 122927045.6 93300697 98931150 100993458.1 32974092.9 139470059.9 268631375.6 31730697.3 306586267.3 161969982.2 117518889.3 164477061.1 174029275.2 162960470.5 190313351 65319822 150702116.1 94122777.1 121526161.3 152667323.5 78309371.7 290248296.9 86667934.8 287567139.6 88310155.6 86142482.6 113165841.9 275527791.2 93224585.1 164615825.9 131235965.2 113982945.9 150565869.3 106044122.9 98289309 146665800 111022405.4 92742654.4 218205281 330673450 201906635.7 154598236.2 127137671.4 79865608.7 93129397.8 104205319.1 104534400.7 110462256.9 112389100.4 212.0023_30.7 - - - - - 212.0023 30.7 4 212.0163_24 2708903.6 0 0 0 3025666.8 3319118.4 0 0 0 0 2023094.2 0 0 0 0 0 0 0 0 3000589.5 0 0 9017317.9 0 0 0 1247102.4 0 0 0 0 0 3010583.9 0 0 0 0 0 0 0 3828277.4 0 7554982.1 3622630.7 1982193.4 2799304.6 0 2931690.6 2634758.8 0 2719380.4 0 0 0 0 9249533 2259343.8 2385472.3 3907869.5 9249678.9 0 0 5386333 7018946.1 8109996.3 2303486.8 4323322.9 1789713.3 3945206.6 4774746.2 0 0 2728948.7 2143082.1 1601674.7 1971508.7 3185252.7 2210250.1 2317966.1 0 2190633.3 3240192.9 2537411.5 2594011.7 3334275.3 2247923.1 2229928.3 0 3706263.1 2752374.9 0 2251422.1 4281229.8 2422675.2 4113861.2 2204233.3 2542183.5 1813791.8 1937352.8 1851062.8 0 0 1072306.4 0 0 3943531.7 0 5752088.5 2306914.6 4571108.5 3370396.1 4477920.9 924650 4532508.7 3092413.2 3367111.2 1984313.1 0 3219765.3 1353836 0 923601 2651333.8 1354022.8 1897038.6 5459521.3 2648157.1 1906751.7 0 6546272.9 3842388.1 5374418.5 1761197.9 1491435.5 2301086.6 6525264.7 0 3428127.8 0 4478561.7 2883318.2 0 2648289.7 2620727.3 4962991.6 9185363.3 2716835.5 0 2136862.2 2394864.8 2480187.2 2704767.5 3474555.5 0 2025615.1 0 1958732.1 6507197.6 2157285.1 2885577.1 975430.1 4755898.9 2157436.5 0 0 0 6289298.9 3851856.9 0 2299430.6 2175060.3 2101059.8 0 1456759.9 0 0 4555703.1 0 0 0 5543866.2 1944926.2 0 2259046.8 4038930.6 3251321.2 0 4497761.3 8216171.8 2969282 2461754.5 6489870.3 2755713 0 1217235.3 7889975.4 2411954.7 1795529.2 0 1551684.1 2327811 1682893.8 2180810.1 0 0 1612394.8 3495249.7 6309493.3 3056072.2 0 0 6150900.2 0 2207655 2414424.5 2234480.1 4500322 0 2686500.8 3888284.6 0 5940864.5 1842495.8 1442828.5 0 2139777.6 5925055.4 7255032.4 4726390.4 2517180.2 0 1988927.7 0 9298852.4 0 3326488.5 2440589.8 0 0 4595089.8 0 0 986507.4 2760524.2 2395171.6 3113631.5 2744104.8 212.0163_24 C18662 Omethoate M-H Unique NA 212.0163 24 3 212.0208_27.9 3905775.4 3718623.1 2536372.9 2625433.3 5180121.9 7981030 5619971.5 6714169 6657141.7 6700143 6765514.8 6552140.8 5117115 6082460.7 6158984.6 5371339.3 5215810.7 6875540.9 5407039.9 6483258.5 6450661.8 7184053.5 5082022.8 5622330.6 6470666.1 2652708.4 2514565.4 4886430.2 6410875.6 5580780.5 5617175 6945135.8 4502282.4 4879743.8 3335220.4 4922027.2 5077273.9 6140506.3 6676523 4639540.6 4582833.7 5669168.3 7090193.6 5152040.3 4850173.4 4962019.2 5068119.4 6218791 3197198.7 3057203.9 2446205.6 3206419.3 0 2114927.4 4601909.1 5543859.9 5494561.1 5090758.4 6497624.5 6848637.5 7659925.7 6054166.4 6245604.7 5414451.4 8228769.8 6270572.6 7397811.9 4683641.5 6732451.4 5226852.2 4909481.9 6116240.7 5382055.7 6187400.4 2277125.2 2619853.9 5489793.2 5938404.7 5499936.1 5475494.7 4536930.8 6727266.4 5466514.3 5783597.5 4703975.2 6002463.3 4632218.3 5193238 5529251.1 5048839.9 5907465.1 4151670.6 5009859.8 4822175.7 5587643.3 4628000.1 6400673.4 2275208 2255070.3 2799320.6 3590122.8 2794419.4 2549441.9 6054696.3 5226348.9 4775989.3 6619930.2 5173600.8 7369212.5 6174852.8 6223328.6 4952601.9 6541243.3 6334324.7 5069620.1 4420915.9 6398702.5 5513568.1 4383756.7 5575438.9 5086033.4 6368498.2 5853999.6 2927506.8 5729001.6 5287126.5 4002684.7 4568753.6 4879389 6245285.6 5995854.2 6157165.3 5774545.4 4674500.4 5883420.6 5155943.5 5669425 1936817 5746733.9 5213929.9 5656091 5644692.9 5347126.4 4794424.6 5254270.8 6255972.9 3452644.8 3640783.9 4648464.9 3842537.6 2152240.7 4207135.1 4926500.6 4414301.3 2931703.8 6356992.5 4945467.4 4178916.5 4433406.2 3920721.7 5996537 7519508.6 5521591.3 3920240.9 6127120.4 3742519.7 4937066.7 6946550.5 6959109.3 6054717.2 3441256.6 4590848.1 5196933 2695062.5 5327467.1 2919174.3 5546471.4 6152599.3 6680637 5877584.6 7333599.3 6748684.8 6386871.7 5592810.1 4414157.4 5256313.5 3934480.3 3389429.2 6757089.5 6517174.1 6192731.9 5266544.6 4394466.2 5770448 4365335.5 5827730 5143223.7 3870509.9 0 4308633.6 3314027.2 5507826.9 5870932 4120586.5 6027710.8 5325459.9 6394329.2 6903238.6 6168311.8 5759628 4026734.8 4164146.5 6717635.8 6893604.5 5858557.1 5929864 6078168.1 5942867.3 4471726.3 6207510.3 4840547.3 7256444.7 3426708.2 3373369.8 3882101.9 6144182.3 3737769.9 3549352.3 3385047.7 5895359.7 6935094 5129069.4 5112482.6 3021173.2 2343002 4835785.3 4670420.4 6720077.6 5155208.6 7548073.3 6395264.6 5841253 5370540.4 3348923.6 2629729.1 4588015.1 2910190.1 212.0208_27.9 - - - - - 212.0208 27.9 4 212.0293_38.9 0 0 0 0 0 0 2126878 0 0 0 0 0 2557464 0 0 0 0 0 0 1835762 0 0 911780 1184948.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4191959.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2352066.8 0 0 0 570505.9 0 0 0 0 0 0 0 969593.9 0 0 0 0 0 0 0 0 0 0 0 1336569.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733578.4 0 0 0 0 0 0 1549963.5 0 1133134.3 0 0 1007243.9 0 0 0 0 0 0 0 928406.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1064301.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379380.6 0 419066.5 0 0 0 1894060 734784.6 0 2098750.1 0 0 309218.8 2782171.3 0 0 0 2165584.8 0 0 0 0 0 0 1698294 2433797.5 0 0 0 3570437.4 1309112.6 636681.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1035341.2 0 0 0 0 0 0 0 0 1215312.7 0 2738305.1 2543908.6 0 0 1312185.1 0 0 0 0 901033.9 0 601423.1 0 3146224 0 1029974.4 1432580.6 0 948142.7 1735883.2 0 923885.8 0 0 0 0 0 0 0 0 212.0293_38.9 C16392;C16393 4-Hydroxylamino-26-dinitrotoluene;2-Hydroxylamino-46-dinitrotoluene M-H;M-H Multiple NA;NA 212.0293 38.9 3;3 212.0678_294.9 1008163.2 605107.8 0 0 298397.2 1160214.5 0 0 60543.1 278443.9 58050.7 0 0 0 0 0 0 0 0 1197699.8 488088.6 785207.4 501142.3 0 0 0 854713.8 367590.7 2056422.3 474439.5 960357.6 877821.6 1065327.3 519207.5 587121.7 1081185 903031 639571.7 1428992 0 398016.3 1385073.2 1032922.9 940807.3 895469.7 1728909.8 1104283.6 948162.5 691806.3 749322.2 1048426.5 2561427.2 583862.4 507851.7 455292.5 540297.5 973751.2 1205573.7 1055776.4 843518.6 626819.6 574654.3 1631684 1007590.1 892058.8 317947.5 587010.4 646309.2 747785.5 1424548.4 1290835.3 269989.6 881244.4 983739.6 437266.1 509963.1 663767.5 510371.5 1380803.3 599195.9 587817 1888623.5 827105.3 440710.2 519504.4 587153 455239.4 762199 432305.4 913219.1 716000.9 827273.8 1231896.7 888756.8 1020113.5 320859.5 733692.3 1539375.1 403459.6 912253.8 1322075.3 441642.1 1263944.3 387666.6 717814.2 985053.7 1509626.7 748891.8 547196.2 754502 607054.1 802131.2 962763.9 470780.5 1209748.1 385634.6 411160.4 1403193.2 844260.6 1396908.3 366240.8 1223411.2 942067 574600.5 1369479.4 1133855.2 1029355.4 799766.5 446440 1386245.4 543946.3 457821.2 697232.6 1018134.8 386754.6 284323.2 1165704.9 852585.6 659569.2 471695 438560.4 657220.3 328781.7 561770.1 294904.8 990247.9 2723469.7 1011205.8 540187.9 464656.2 497125.2 588994.9 297338 474769.5 766032.7 310142.9 1113358.6 483227.1 329615.7 795316.6 490203.5 297728.9 416306.3 794601.2 1252251.8 963607.7 419732.7 837804.2 405392.3 656816.2 1274720.8 398816 529890.5 997566.3 849188.1 531038.9 1498118.1 738183.7 1330972.6 863617 973203.3 741187.9 971105.9 963606.4 1025307.6 740028.2 857445.1 955942.2 1153960.6 1500779.6 393012 1702045.7 2593162.4 1209900.4 1241712.4 538819.8 651910.6 2128932 586086.7 945273.7 901007.6 921652.2 556322.3 911916.1 836776.9 906633.5 801017.8 699760.5 609514.1 463699.4 637923.6 260623.8 983865.3 491749.7 1304988 1597438.4 1540541.8 369100.7 924371.4 977824.4 2594264.3 227308.1 359763.9 848051.9 1331629.5 1383447.3 700731.5 1015863.4 1065596.9 1011093 679789.3 1155502.7 217199.9 224135.2 528955.1 824408.5 572669.5 1372042.6 418245.5 797199.7 298552.7 452578.7 493423.4 1271635.1 1686422.2 771445.6 1609661.1 212.0678_294.9 C17902 Ephedroxane M+Na-2H Unique NA 212.0678 294.9 4 212.0679_152.7 475217.9 530612.5 0 0 665011.4 578258.9 0 0 749763.9 515474.5 464089.4 0 0 0 0 0 0 0 0 771379.9 605228.1 672052.3 321368.3 0 0 1270904.1 603347.4 654871.6 1171258.4 916276.9 1285674.5 1209790.6 1347091.2 684032.2 1067450.7 1018325 839485.5 1093424.1 650864.1 0 960552.1 624241 1387812.1 1502282.4 1009531.8 2015528.1 591133.5 986329 1388557.2 1177856.7 1312914.9 854035.2 1038393.4 486378.3 420152.4 894464 509339.5 668412.4 757275.8 619215.2 699656.8 1533812.3 467428.3 1429231.5 1002502.4 1391058.5 1340080 804603.2 1207088.7 1857506.4 1078218.3 612324.2 985331.6 1041851.2 976779.2 660740.3 928944.3 1244966 142713.9 1231223 458127.3 923667.9 1475799.3 496205.9 920319.7 564370.9 640065.1 492136 1953199 1028652.8 1568153.7 1115642 1024809.2 426165.8 998658.1 544161.6 1704653.7 1188951.9 528374.4 1214644.6 634801 912917.9 444200.6 905774.2 1008256.2 972885.9 375293.6 1157431.2 1182445.2 1053695.2 446637.9 305888.1 1541549.4 910647.9 677204 910715.8 900535.4 885395.2 776921 770455.7 487429 1482503.6 388592.9 843998 327162.1 968141.5 589075.4 1107974.1 500073 1048630.3 573270.4 1516434.9 752516.2 874571.3 1088872.3 2068320 1162879.5 877017.2 834438.6 2092475.1 760426.7 1363852.6 917997.4 1170622.3 902958.2 681821.1 1239616.8 1766196.8 1479168.1 1282370.8 601347.6 1237012.2 362734.1 1148393.8 924003.6 1033626.9 70917.3 335396 1258486.6 1039785 931235.8 1497413.6 1114880.4 1428703.7 776981.2 916664 1053495.7 1207832.8 1093178 897621 1497411.6 979186.7 928726 623014.6 1083883.2 703425.1 364260.9 276799.4 1236134.2 1752450.7 1145111.3 1500442.2 264808.8 986138.7 997616.4 1030496.6 938333.7 1260353.8 295230 922762.5 1059332.8 198216.4 1134274.6 137565.6 1452372.4 1364199.9 1294622.4 811785.3 437570.5 1163255.9 789576.3 709656 646480.5 1214634 231247 679225.3 375891.2 1287241.8 416012.2 609110 699022.9 1400251.1 1009249 1172932.2 751994 877126.3 1162365.7 672024.3 1153665.2 951565.5 381878.7 914743.8 909666.9 770108.3 693487.3 345767 1965100.3 1225797.4 1720353.5 1230360.4 598163.1 2040569.2 1494899 1108840.4 727473.9 743692.4 1055881.1 1327559.6 177940 1345780.9 815529.1 531732.6 792180.8 758130.5 1391793.7 1238572.9 1001564.9 212.0679_152.7 C17902 Ephedroxane M+Na-2H Unique NA 212.0679 152.7 4 212.101_61.3 0 0 0 155711.9 144807.4 240137.7 208285.2 121030.9 386071.1 749212.8 293216.7 161981.9 140582.1 0 158155.5 135764.7 155279.8 211344.8 433760.3 240472.1 541662 203376.3 226686.2 206469.3 0 0 0 544825.6 224420.6 336165 189941 140189.7 603399.8 728483.8 0 548712.4 286030.7 0 0 0 305573.2 191862.5 171242.8 249926.9 796678.8 229654 0 0 0 0 0 0 0 0 288018.4 182028.6 305419.4 265373.9 634678.3 85382.5 179350.5 0 0 270103.4 205112.3 475215.1 0 316411.4 789734.5 439245.2 0 0 118325.9 123830.6 0 0 0 181927.3 0 0 678367.7 0 247013.8 0 281864.1 0 218294.4 0 90505.9 522519.7 0 531493.9 0 187238.4 0 0 173610.3 0 0 0 0 0 0 146842.3 617711 375082.6 217124 0 198008.4 213268.4 69484.3 124500.9 0 0 690432.5 0 205010 493368.9 0 0 0 370661.2 93188.1 0 226556.7 227296.7 0 0 362087.7 142344.4 0 624667 491506.8 147241.6 0 686760.4 0 345460.9 504949.3 269668.7 152235.8 0 0 121700.9 314849.1 261882 0 0 0 0 0 117281.5 0 0 841734.9 0 0 273951 269186.7 0 0 0 195875.2 498327.6 510493.2 0 660242.2 314506.1 357580.6 0 323464.5 0 0 0 0 0 0 0 0 0 100473.3 0 343142.1 0 0 128612.1 280237.5 0 0 168324.1 0 120911.9 244801.6 0 252945.8 0 0 0 139570.3 0 0 150534.4 116704 0 0 166945.1 283202.5 252169.1 534698.9 509630.8 437711.5 401181.2 0 75389.8 0 600643.1 432723.5 453756.7 0 0 0 0 0 154502.7 0 0 140981.9 0 148179.5 0 557341 0 0 0 130981.5 474813.4 173101.4 0 0 0 0 0 182584.9 0 0 0 0 212.101_61.3 - - - - - 212.101 61.3 4 212.1293_129 182193.8 0 316016 335636.2 406229.9 409563.6 267228.2 368012.4 412128 496706.3 349338.7 285532.1 203155.1 344162.4 324360.4 319910.7 400708.4 175938.7 280436.6 301660.1 399641.7 580699 219531.3 268323.4 326410.1 0 350554.9 0 469198.8 284766.6 385353.8 330154.1 380697.7 0 288790.4 276510.5 351496 179773.2 0 361813.3 94795.6 169503.3 232499.7 309649.3 0 0 0 355907.5 0 0 0 0 0 435492.7 327195.2 211202.3 192631.8 398749.8 0 358416.6 219453.2 0 0 0 119138.2 0 201799.5 277978.8 0 361619 261872.9 0 0 297023.2 0 0 104874.7 418779.9 328714.9 379510.1 305240.1 405137.5 221380.2 368140 430093.9 0 408889.7 0 333494.7 380782.1 0 320818.6 294013.7 273320.3 439221.8 0 491178.5 0 0 0 0 0 0 269405.1 0 0 0 262497.3 279983.8 302587.8 380548.8 378434 464178.5 319333.2 260182.1 313988.9 287251.9 0 485347.6 0 0 275085.2 371697.5 307714.3 540002.8 146463 369727.4 335824.5 341140.3 359828.9 118232.8 199297.8 357124.8 383460.7 142333.3 427987.2 0 309776.9 486065.3 279758.8 306965.8 374519.9 0 172036.7 439812.8 197722.9 369858 348748 0 0 0 180681.1 198829.1 0 259609.2 0 0 406604.1 332648 295422.2 306530.1 234111.8 345473.7 203769.1 0 339377 325271.2 0 0 388578 217252.5 0 0 0 0 396747.8 471389.5 293953.9 308186.2 0 295064.8 497402.2 0 558627.5 261901.5 343120.5 287801.4 140521.9 290946.3 387663.3 483199.1 397995.3 326562.6 0 361471.6 386718.9 371256.5 148331.4 294918.5 157132 308982.4 387497.1 322616.5 227808.5 0 532527.1 228837.3 266389.5 197310.4 0 0 378826 0 289747.7 301445.1 209126.4 148641.8 0 430131.3 386870.5 0 522385.5 283405.5 403760.3 342595.8 328076.8 157899.5 0 312028.8 388272.8 0 0 276062.3 319864.6 270141.9 376959.6 246207.5 0 361829 435094.5 0 464970.9 449167.1 317572.1 371366.5 337819 220658.1 212.1293_129 C11844 N-Heptanoylhomoserine lactone M-H Unique NA 212.1293 129 3 212.1374_179.7 0 0 165215.2 113748.1 395262.5 139053.2 26744 123498.2 105084.2 114211.5 116664.8 78860.4 134714.7 85532.5 39619.8 101138.2 528071.6 441508.6 110729.2 714612.5 99261.6 85430.4 79680.7 79495.3 100571.3 0 55913.7 0 719339.3 46080.6 98833.7 455123.4 176907 0 118529.6 91056.4 552289.8 270791.1 0 82969.1 52736.4 111400.7 99620.9 87668.8 120758.4 101025.2 0 130945.6 0 0 0 0 0 0 41606.7 171650.6 205537.9 78272.8 0 35951.9 90019.2 233962.7 0 17467.4 0 186342.6 61780.6 0 0 171028.5 821418.1 142813.6 146651.7 18868.9 0 0 11815.9 63807.8 166668 103170.7 165556.4 61183.5 181820.1 0 290049.8 724583.9 62334 0 67105 128151 0 223854.8 0 72767.7 310250.9 0 355949.7 240829.4 0 0 0 0 0 57062.6 0 0 100052.7 98349.9 66506.5 75400 216340.3 251045.9 123813 242927.1 64400.5 156452.3 143269.2 0 48937.3 0 0 290420.6 133143.6 130829 0 91728.9 197405.9 140819.6 270179.6 99505.6 0 178249.6 195126.8 91596.2 100745.5 171895.4 0 180586.9 185364.6 182904.3 70072.6 137588.5 0 1123178.4 272580.4 169367.5 127002.8 55295 0 0 464360.9 17360.2 0 0 614394.4 0 0 0 20054.2 505418.4 755988.6 35266.3 50167.2 106526.8 234352.9 74811.9 89912.9 68384.5 234934.4 0 100367.6 0 0 0 0 156726.1 76355.3 0 109881.3 180677.2 213723.1 253634.5 0 38607.3 128646.2 105245.3 36373.8 192749.6 0 251607.3 55736.8 69053.2 56164.5 0 133154.5 375210.2 89358.6 92105.5 0 10863.2 139419.6 48536.5 136337.9 37521 0 213036 27631.8 85626.3 5140.3 0 0 93027.1 138258.3 245520.9 190477.1 0 0 0 223572.1 124183.9 0 83047 112509.7 58461.9 342638.8 54037.3 668620.4 0 54620.9 129823.4 0 0 46986.8 0 306514.8 93418.2 269981.8 0 679759.5 83331.6 0 438395 445965.3 0 273592.5 0 0 212.1374_179.7 - - - - - 212.1374 179.7 4 212.1374_56.4 228315.9 0 311269.3 332600.7 245866.2 684925.3 943772.9 795139.1 1069129.2 1143373.3 983277.5 255119.6 170862.5 145986.8 236810 296739 550222.3 327222.5 782144.6 387048.4 491732.9 578755.6 790183.7 645815.9 330055.6 499678.1 509632.2 0 601427.7 891004.1 1010524.3 804613.3 793965.5 0 297193.2 622394.5 1000407.7 276606.3 0 327377.8 383182.1 343635.5 559439.6 255132.3 1050059.8 738647.3 0 286294 454931 336602.9 0 0 0 363054.1 837167.6 528058.5 332170.5 347455.2 0 844903.3 315211.7 215493.3 332543.3 760365.9 0 540590.8 869195.1 246588.7 0 550749.2 352970.6 350016.5 793673.8 415826.7 344046.2 0 193822 870270.8 374976.2 545931.8 641988.6 509454.5 576475.8 0 1205349.8 681682.2 1161172.4 470055.3 1052961.8 459509.3 0 396387.8 184523.4 238829.4 373867.8 447592.4 1256708 413948 293076.1 0 0 326760 295965 347098.8 0 0 913056.7 128577.6 1033673.1 1155491.9 428398.3 757647.8 424478.8 199882.8 678182.3 480508 979300.8 0 190696.6 879722.9 0 580504.7 326330 358774.2 380868.7 342599.5 485512.5 170717.9 392414.1 924023.1 0 691866.6 908603 843135.3 138423.7 560575.7 919057.7 166543.2 830195.5 830288.3 540169.6 682111.6 0 389930 652957.5 427355.7 494925 453969.4 215499.7 0 398743.9 590111.2 248489.8 0 1270943.8 0 0 0 325692.7 453363.3 278392.4 539657.6 389906.3 652701 0 1157679.7 1022854.7 655242.4 931695.1 0 387820.4 283305.1 0 609535 298357.9 281104.2 637518 0 604169.6 289447.2 1221349.7 569153.4 0 277747.5 821748.8 405108.1 619627.4 213331.2 0 234312.8 455544.6 307068.2 554792.1 630598 650844.6 325172.9 667492.7 580625.7 275421.7 266886.7 367452.5 404978.7 281266.3 1191626 0 266133.3 173418.1 513249.8 477982.5 465705.6 621290.2 646600.8 884865.9 407822.5 568851 0 1241692.3 0 797262.2 527281.8 455130.4 284175.7 559456.6 255574 1137468.3 465638.1 819471.6 0 323918.7 452112.3 607150.4 0 912295.2 0 372080.8 208066.1 507921.1 359321.2 771465.1 710785.7 0 666071.8 395475.8 343000.5 401568.9 0 0 212.1374_56.4 C08482;C08509;C16309;C16311 Cucurbic acid;Putaminoxin;Traumatin;(10E)-12-Oxododecenoic acid;12-Oxo-9(Z)-dodecenoic acid M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=INMKWUNQKOWGEZ-VQHVLOKHSA-N;NA 212.1374 56.4 2;2;2;2 212.1737_183.6 368477 311119.1 262946.9 303171.8 816628.5 971538.5 413524.8 521916 870893.1 1461168.5 842603.9 588521 617831 329896.7 507243.8 413708.4 411909.3 933742.3 1063303 890409 1022630.5 1049430.3 320089.7 525306.4 992053 281369.6 280086.2 751928.3 1290191.9 1165658.4 595133.4 675679.8 829391.7 387384.9 1037576.2 582884.6 863196.4 755745.7 729140.4 1111360.3 455940.3 914569.9 1564326.1 856695.6 913093.7 834840.4 530776.1 778517.1 303705 305299.1 309355.5 289248.2 327341.7 314720.9 1317524.4 1060285 1055206.2 914567.7 461271.6 511460.3 996948.9 1138863.6 804861.6 971103.8 822231.8 894413 380005.5 398886.8 673249.6 1138619.5 1045856.3 1268066.9 835211 498289.8 346308.9 441847.4 321394.9 510231 506609.8 855018.8 471176.1 477105.4 1131786.3 680904 970309.5 946496.5 1278346 537658.5 754465.2 596989.1 306156.4 248798 447714.3 487594.7 765494.5 758138.2 1488462.3 399468 391414.6 333321 0 322609.6 213314.6 725733.2 483612.7 0 851226.3 727286.3 1103817.9 909022 892609 526184.2 1398656.9 327095.1 833655.5 648794.1 1308420.8 0 867270.9 857594.5 0 742747.5 939463 159251 624984.1 1250964.1 731233.4 827069.1 408005.5 380126.4 239763.1 1279551.7 1267499 764017.7 427549.8 669179.1 855870.8 0 720917.2 567925 432973.6 1234488.3 0 531171.7 649801 1082486.4 299392.3 614392.1 272689.4 0 405296.5 124468.4 756174.9 476843.3 1308163.1 699955.6 662856.5 456068.2 354129.4 899930.1 891523.4 715898.4 219963.6 663618.7 865245.9 1641157.2 927480.9 983437.8 948321.3 702915.1 542286.4 757535.2 833296.2 163609.3 572432.6 805269.4 494131.7 499619.9 1331351.4 1006054.2 1463728.8 648672.5 615624 1053218.3 496024.6 736708.6 611880.2 414862.8 572542.1 989513.1 684346 733488.5 582432 620109.7 1095077.4 632223.2 314640.6 468599.4 120359.6 245145 521867.2 248945.2 1153365.4 656992.5 1111416.9 900991.6 735609.6 306128.4 365140.1 581119.9 1074715.1 456539 1220749 798703 640308.1 558222.9 1501473 902838.9 926426.1 757242.4 678755.7 1085969.7 223214.6 217742.8 617410.7 1068994 517204.9 675392.4 698056.4 288323.1 677050.1 1224252.3 558241.4 832957.9 508211.2 679348.1 430259.7 925791.4 986462.9 874564.3 0 1217912.1 672409.9 461266.5 183339.6 0 320468.9 212.1737_183.6 C18206 cis-11-Methyl-2-dodecenoic acid M_[-0] Unique NA 212.1737 183.6 2 212.8394_26.6 57334120.7 22774577 28812372.4 30491780.7 54260085.1 51389520.4 62630443.9 57978263.1 50351165.7 60738588.5 65787551.9 54879481.3 59037476.9 55497192.8 60528139.9 61588139.3 57961190.7 58077103 60508019.5 55713758.1 56217967.8 53602693.2 52739965.4 58258344.2 58539301.1 24838404.6 33089691.9 50082743.9 53565107.1 57872672.7 66749536.2 58627988.1 55239902.4 55051551.9 71754250.7 55027473.3 60631156.8 62577869.4 62540928.8 63144714.9 61497466.4 57695209.9 51443957.9 53519244.1 51696631.6 57111270.5 48288233.7 56659890.5 32808308.4 33859810.7 23176332.5 27889061.6 34871993.9 29804621.2 55013660.4 68285455 59960741.4 51890493.3 57987492.7 52220472.3 57194844.7 67456663.1 63557429.1 62664270.4 59280065.3 60510168.4 57377295 56544603.4 67503974.9 59396003.8 62141149.6 57622345.5 61252104.8 60253555.3 26093812.9 32470349.1 60052246.8 69534889.6 56379458.1 54186176.2 58949093.5 61211827.3 56983727.8 55279076 58800740.9 51483009.2 55002567.3 56087896.8 55313230.6 50040442.8 57024540.5 52103321.4 42779985.3 61943223.4 49965933.8 56843526 53888365.4 26624172.7 30760630 24512126.9 28285810.9 33908855.5 31592617.6 57082431.5 60989723.1 50941050.2 58608628.2 50774241.2 57040373.3 58279577.1 57839388.6 55985413.1 56025467.9 56750090.4 55703555.5 58849309.9 65018615.1 58862812.3 59297669.9 50972553.6 57244181.9 64926643.5 57159912.4 34861666.5 59865343.3 54771630.8 59518463.1 61064266.7 62256668.3 54397868.2 51999452.7 52992223.9 56218878.8 54037494.6 56282745.4 57458599.6 65622891.9 36612172.3 50595332.9 56634284.6 59072506.7 56601315.4 53448589.3 51074094.3 57018527.7 75787067.6 49436269.1 46517160.8 31358266.6 25707740.9 39558343.4 25071715.3 52110713.1 48476531.6 82464503 56704918.7 56455328.4 50459136.7 52020651.5 53937815.4 44583849.4 51753008.1 56125444.9 57010023.5 65085345.7 85017391.9 51625434.4 55334945.4 61941976.9 52399040.1 55417175.8 57921084.5 57309414.9 38294388.7 24799580.1 63055718 56694748.9 55854719.9 56168330.3 52985754.1 62013548.6 53132143.6 54258162.9 59229005.5 49901415.4 53278845.4 57941887 51919204.2 63355690.1 57336777.3 53991138.9 54196736.1 51064848.6 50786245.4 59839984.8 60094529.7 54377211.1 37294325.6 21884242.1 25957901.9 34132418.4 33967074 54734410.3 56499705.7 52039614.1 57945691.2 55967248.6 55640925.1 52130676 51050828.6 50311694.7 54315693.3 47319502.6 49918135 52400261.9 63093413.4 54955227.1 53024264.9 46781143.2 66483643.1 51917058.4 64185542.8 30246029.3 34693109.9 65587643.9 49648883.7 68612812.2 56583910.9 62912956.8 61823539.4 55454847 50574807.1 53525492.9 60920835.8 42620818 61037166.6 58975824.5 55698182.1 56837930.3 52938957.9 86559537.6 53936240.9 59438311.7 39253881.8 34428918.7 31867479 84176014.7 212.8394_26.6 - - - - - 212.8394 26.6 4 212.8774_35.8 51343606.4 9143999 9598045.9 11735580 45168615.7 37778050.9 43081044 33862532.5 40358161.5 35404157.8 43506495 32787355.2 36823802.3 35941481.9 43219651.8 35637824.9 37657683.4 39540867.1 40126710.3 48592203.8 39881390 39858451.2 36905589.8 36985413.4 45027022.9 9683762.6 8948681.4 37515810.6 54114057.2 46564125.4 41463149.1 40586293.9 33706446.7 33200831.9 30894303.1 34738825.7 28153049.5 38511134.9 30732782.8 33265558.6 30845132.3 29157442.6 35490856.6 38966955.2 34829562.5 44060080.3 43527887.8 31495230.6 10962388.6 11834838.7 10115702.1 0 0 0 33136191.1 38384822.4 27352358.6 30318160.6 42705801.7 45859546.2 40538697.2 55709562.6 43372830.3 32335750.5 43330630.7 47067910.7 40129733.9 39490543.9 50405132.6 54463505.5 40954372.8 33934674.4 29960538.7 39996555.6 0 0 35142707 41151925.6 33780646.6 47257545 35064892.4 57837563 52973612.9 28095259.8 24064155.1 31460968.6 26120855.5 36031590.8 40794882.8 25888569.7 36345540.1 22584292.3 21525291.9 28393843.3 26245671.8 28299820.3 28748076.4 0 0 0 0 6938088.1 0 45516535.6 44287214.9 41237730.8 44358833.6 43200666.5 37517781.5 55066202.5 46740676.5 43677255.4 47507633 41047785.7 47664198.2 37032933.4 37117900.6 30432003.2 36007468.1 33717153.3 31870237.2 38283363.9 27778998.8 0 40188224.3 32960209 41149785.3 28370600.1 32719473.9 38145114.5 40071868.5 30723694.2 36884824.8 36560122.8 39520358.9 31045811.6 35173200.7 30864572.4 35090294.1 35569889.6 35116087.1 37827395 36865818.9 32092499.2 35584490.2 41326034.9 4562519.2 5025735.4 4462590.6 11809834.9 12118653.9 10836218 29889274.7 29275068.7 35455027.9 30794558.8 28433765.1 28628173.2 23277565.6 40305780.9 36550408 39742466.9 36713481.7 34564068 32684742.7 43636186.1 34479757.6 34796004.3 41255438 41200985.4 41137044 34160906.4 39044599 10410938.7 11912126.4 35486274.3 51768032.1 55865410.3 44826970.9 50651487.8 48955405.5 40764861.3 35100566.5 34742381.1 34970366.7 33616067.1 41424482.6 31861008.9 51331857.7 42981207.7 38962041.9 37742585 37253149.1 39281130.5 43818760.3 41817516.7 14568431.3 14661140.6 10502764.6 0 1155238.1 0 41694293 44582963.7 37355300.2 38402648.1 46786467.5 49762681.9 36733808.6 33613579.7 38973343.8 38632384 44100382.1 44951632.2 42124829.5 46882365.2 36395643.2 39759449.9 36241815.6 34233156.4 33540941.2 47897393.8 0 0 49498903.8 42451751 40262704.6 43664988.9 39115807.2 37125538.3 37554090.3 25321472.9 29132674.8 32839316.6 36028324.6 28593478.6 30517971.2 36169961.9 28122170 35789982.4 39379300.2 27743949.8 23282046.3 11927233.4 7972328 0 26107815.7 212.8774_35.8 - - - - - 212.8774 35.8 4 212.887_38.2 8592406.1 0 3926858.4 859431.4 4495143.3 3477581.5 5806013 2085724.2 3642626.6 4036596.3 2025415.8 3828472.2 2665419.6 3589635.5 3894064.8 3397836.8 3202677.2 4031506.8 4328990.7 4502079.9 4647283.2 3666888.4 3993179.1 4418639.5 5156075.5 0 0 2232529.4 2953816.8 4781090.2 3328309.4 4003507.6 2973677.9 3812368.5 5798226.2 4798905 4162082.3 4572345 16710128 2733233.2 3696608.1 5379704.5 3826187.9 2564309.8 3714179 3120524.2 1942537.2 2773018.6 97698.7 2202560.5 0 17744380.7 1909018.7 1393568.3 3288439 3034578.2 2513825.9 2955531.8 2892052.2 2522631.1 3090116.3 3051165.8 2790430.9 3090732.8 2846343.1 4890062.1 2581782.8 3376953.8 2620547.1 3199174.8 2562958.1 2400750.8 2450982.7 2707438.6 14636529.8 6353676.4 3071880.3 2581867.9 2372691 2429443.2 2695001.7 2528291.4 4213150 2747361.7 2899663.3 2260644.1 2679779.3 2437071.6 2030678.2 2474845.6 3176128.3 2194573.9 2051529.3 2404138.1 2800128.9 2898573.3 2633868.4 1583799.7 2750136.3 14302018.2 23410976.9 3760378.6 4157060.7 2535551 2024662.3 2901486.7 3330082.2 2119880.9 2386734.3 2719123.5 3268301.3 2839320.6 2972805.8 3018563.5 2543374.7 2530495.2 2947109.3 2642264.6 2713849.3 2544124.1 2464197.8 2914628.6 2699337.2 10751333.1 3005560.9 2772628.2 4490090.9 2257174 2605626.6 2510117 3175736.3 2174955.8 3399126.3 2715476.7 2964984.4 2187153.5 3070534.5 2990063.4 2406036.5 2497679.6 3194642 2779658.8 2412352.1 2450209.7 10660699 3202217.7 4058119.3 4306334.2 4641384.4 1423410.2 6494203.4 465123.2 1061691.8 4568934 6201189.4 3287663.1 2809342.5 3123230 1162730.6 5423314.7 2146357.3 999477.8 2333491.7 3727917.3 2063819.2 6148877.8 3728559.8 2960133.2 3789824.5 2684077.8 3528152.9 4266366.5 2930843 2729510.6 2827812.2 2833445.9 2676776 3145951.6 3317599 2015894.8 2350323 2058183.5 3128526.6 3572246 1436039.6 3549231.4 3242505.5 2190794.8 1800959.3 1881392.2 1804308 2096247.4 17676418.9 2271583.8 2676639.1 2269177.8 11235547.8 9490375.6 4759878.6 3041725 4033441.9 6107115.9 13648826.3 2480723.2 2975096.7 12599513.2 2372395.5 2835087.6 2479260.2 2863566.9 2066420.5 2072048.3 3153362.2 2560073.3 2367939.5 2608634.7 2474268.9 1758475.9 2407815.8 2493227.5 2573931.4 2097141 19807052.2 5011475 2669090.2 2176121.8 2306913.9 2448978.3 2303565.9 2598391.4 2073945.8 2165123.8 2246710.9 2630199.9 2386436.7 2261703.1 2456599.3 2525196.4 1347935.1 2973439.1 2320564.6 3120214.2 2025572.4 4584465.4 4332158.4 3971059.9 2703289.4 212.887_38.2 - - - - - 212.887 38.2 4 212.921_55.9 0 1055173.3 464226.9 419606.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237117.8 397699.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486312.2 604244.7 1103077.9 1124415.7 0 301274.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354612.4 318114.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440125.2 516388.1 964275.2 953086.7 385948.9 391285.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375942.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467369.7 576370.9 1012597.3 1179682.6 525364.3 521961.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392623.8 582443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591329.4 201667.9 1056554.8 932749.2 421952.4 406663.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462538.9 355225.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585875 502141.8 1316104 0 212.921_55.9 - - - - - 212.921 55.9 4 212.9266_134.1 0 1100124.7 455599.1 728715.4 0 278197.5 0 272463.6 211692.7 0 275198.3 164467.7 195795 155428 0 0 282305.4 295768.5 276185.7 218204.5 0 187830.8 283130.9 0 0 600330.4 593443.6 0 251345.8 193953.5 0 0 248982.6 158020.1 0 171586.6 185595.9 123381.8 216720.2 0 0 0 0 0 0 343805.9 0 0 537248.7 672371 649590.1 585598 741053.2 623768 0 193346.3 193340.4 0 188349.5 0 190890.6 0 0 0 0 188282.7 0 0 0 0 245697.7 0 0 212093.4 844104.4 896548.3 210469.2 163357.4 0 0 258541.3 0 0 181592.6 0 0 0 0 0 0 0 0 230091.1 254318.9 199172.8 254219 215081.4 703557.1 495772.2 718923.7 420371.5 702674.5 721727 0 0 0 0 0 302610.1 0 0 0 0 0 0 279730.2 310113.7 128090.9 0 349472.3 0 0 278863 421709 0 203043.8 0 242724.5 251948.9 0 144552.5 0 238817.3 0 382317 0 219233.3 61682.1 196302.3 235816.8 206752.5 0 0 231301.4 0 0 1004789.1 525894.8 761333.7 499212.4 262585.9 367261.3 289038.7 0 190438.4 0 0 218412.2 0 0 0 0 258402.1 0 0 0 195560.3 222804.3 267053.8 262806.2 242190 258140.9 0 696570.8 648363.2 0 273509.6 0 38465 0 121273.8 269447.8 196755.2 368741.9 282512.1 303947.8 0 0 0 311562.7 317769.7 0 364806.1 287044.3 336060.4 329022.9 1095215.9 455926.1 1013563.6 580493.4 638355.1 334568.4 0 204714.8 0 0 0 434156.9 447863.1 0 49189.1 0 0 0 329807.6 0 0 0 397567.5 284635.4 175454 574871.8 820126.7 1173956.9 423867.1 0 218113.2 0 167638.4 230729 367536 404928.4 353601.7 221214.2 179563.8 145959.8 312320.5 292377.3 309603.3 310741 426627.8 190484.5 250779.9 254473.2 637094.7 435576.4 129514.7 212.9266_134.1 C12832 346-Trichloro-cis-12-dihydroxycyclohexa-35-diene M-H Unique NA 212.9266 134.1 3 212.9268_32.8 6790658 371065.3 839066.4 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15193949.9 14674843.1 17605254.8 6037065.3 16806754.4 13457123.6 6438579.3 8726826.1 11115834.3 7104482.5 13853296.7 32811341.5 21400950.3 7820158.1 12870633.9 9688323.8 6880981 11790882.9 12182248.6 7514658.9 6133342.4 9318252.8 10969085.5 8572594.9 3855612.5 4399179.1 11378357.2 11097596.9 11984997.5 14613527 9796708.4 10823133 17124860.5 4440021.8 17419959 122538.2 15515487.9 9116201.3 16283582.6 0 13674935.8 2479161.3 11442311.5 10385841.1 11188867.1 7800762.8 6233882.9 6887742.5 7380223 1443012 9938106 21442971.6 2363646 24603733.1 12045176.8 7833067.2 12316132.7 12569867.3 12013584.2 14436702.2 2477762.6 10699501.2 7449117 8585824.1 11772393.2 5530609.5 25367998 5830754.6 23315413.2 5399519.1 6312625 8049875.3 22303890.2 5591472.6 12012054.9 9934457.5 8277967.1 11930640.7 8740727.8 5887053.8 11436659.6 12492407.1 7589803.7 17155812.6 26812268.7 15367023.2 11271853.6 9492634.7 5554533.1 6039905.5 7489490.8 6895695.7 7393427.9 8602659.1 213.0057_32.1 - - - - - 213.0057 32.1 4 213.0173_171.2 427806.3 234163.8 330410.7 222033.3 446500.6 436762.6 439853.3 331827.6 476761.5 366484.7 459499.9 397693.8 355912 376093.6 519031.9 268707.9 486015.2 520170.7 389637.1 427662.7 403939.3 432869.1 408981.5 276938 371859.4 329687.1 181625.2 332427.8 409344.1 389559.9 516836.9 440246.5 216038.8 554328.2 360815.1 451400.6 363828.1 393678.7 296918.7 551139 439782.6 480684.2 513744.2 521185.1 502059.1 399116.5 528769.9 460718.6 148236.9 364350.8 248281.9 276425.5 165897.5 260026.2 568405.2 441323.5 449001.1 455864.3 637043 521985.9 543378.7 516923.6 518192.3 481207.4 490654.4 471167.8 452683.2 440831.6 390405.2 516566.8 320413.4 492279.1 382510.3 419531 292820.5 240685.5 420665.9 446773.9 415766.7 405692.5 288107.5 409201.2 397992.7 365566.3 442359.7 267386.6 415241.5 430660.1 436942.1 354503.4 460716.9 414391.7 428805.9 452533.3 380283.6 336006.9 402036.4 175217.8 270077.6 209565.4 279115.8 185181.5 312063.2 467125.4 537518.6 357894.6 234885.6 462773.7 380197.4 189297 396480 462424.9 444191.4 399516.1 459584.4 488450.5 398380.9 511875.6 289391 533215.4 304925.9 336370.9 464971.4 275239.7 472944.7 392936.6 459284.8 449742.9 363073 381315.7 505835.3 423089.6 433179.4 408270.2 463552.7 532070.3 473538.2 295387 491631 377048.8 446833.8 502287.1 404122.3 375089.1 491304.5 450548 215141.6 246584 211540.6 234978.3 217572.9 341129.8 406994.5 328549.8 374536.7 517168.4 279667.2 604228.7 335731.3 442254.6 398113.3 374932.2 402368.6 367382.7 405768.6 313093.4 399563.8 384746.7 153016.3 344949.7 484244 477181.4 440375.9 347187.8 260389.8 395495.1 410634.5 448778.4 318756.5 399301.6 372773 379834.7 459804.9 532051.4 404779 428397.4 575132.9 507865.8 488615.8 398144.1 517066 459282.4 410288.1 525415.5 395817.9 545954.9 357327.1 273852.5 244879.5 263598.7 318574.6 257357.2 318045 335493.2 355939.4 485170 343493.7 300470.2 467769.1 166047 395046.9 248384.2 534777.8 416404.7 496479.5 457552.5 417499.6 479108.7 163455 543009.3 486786.2 417114.4 259276.5 217302 488146.5 393326.9 359472.5 459372.3 378833.4 388161.7 404810.3 495423 510367.1 426805.8 360678.1 478808.9 589170.6 414819.6 447367.6 421101.1 460520 480853.4 506010.5 342760.2 391091.6 310337.4 473757.7 213.0173_171.2 C00672;C00673;C03861;C11437;C16637;C17101 2-Deoxy-D-ribose 1-phosphate;2-Deoxy-alpha-D-ribose 1-phosphate;2-Deoxy-D-ribose 5-phosphate;Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone;1-Deoxy-D-xylulose 5-phosphate;5-Deoxyribose-1-phosphate;5-Deoxy-alpha-D-ribose-1-phosphate;35-Dinitroguaiacol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N;InChIKey=KKZFLSZAWCYPOC-VPENINKCSA-N;NA;InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N;InChIKey=XXQFKXPJJNBLSU-VVLSSCEONA-N;NA 213.0173 171.2 3;3;3;3;3;3 213.023_38 13879254.4 7649167.2 15137583.7 16337568.9 12941730.3 14121219.7 49008128.8 13666263.1 45675746.7 13497754.9 5867129.9 14008512.6 3152337.5 49533284.7 19194638.3 25676064.9 2620699.3 16969076.5 0 29517024.7 12220690.5 18813572.5 44446165.4 15977093.1 22302549.7 16116983 17329849.7 0 18105249.8 5030724.1 3488839.7 15393228.6 4279716.2 10324294.4 114697689.9 3123207.5 16950177.4 18962507.4 12223860.8 5794886.4 38184183.6 16738016.7 18407298.7 26091913.9 15831835 21199092 29950694 10837948.3 16007398 15776407.1 11893733 6794930.2 12084048.6 11001159.7 14217120.8 9368192.4 5163415.5 4774081.1 0 21772174.3 34385244.7 8753153.1 6586460.9 14711526 37080978.1 1134750.9 6762776.4 0 0 3693416.8 8925470.2 19474606.3 39037827.5 55985292.6 13095765 11088585.1 13669191.4 39367574 67343045.7 3644927.4 37867340.9 2651050.1 20255486.8 28517387 24180090.8 7903944.9 22302706 15479331.9 26337878.3 3066359.1 14524750.4 39738010.3 9126892.2 56843689 28457171.3 71773035.5 13365065.6 11772037.8 12167423.5 8281150.3 10589152.1 14696768.6 15082415.2 5492524.7 5943107.9 5543352.1 41269971.8 13966516.6 9412761.8 5786945.9 33874752.9 26913248.4 38065521.6 20967458 16841749.3 67832527.2 7277172.9 12981172.5 14691689 9606394.3 5418151.7 14784277.2 6123586.4 17077043.8 11096934.6 12359192.7 37121063.7 5127516.8 14352331.1 4320953.1 10450104.2 53692715.9 17896490.8 35834287.1 10033156.8 47872300.5 38747201.7 0 8478089.3 10799360.8 10839631.6 97674609 5133340.7 12276789.9 12625097.9 11012952.4 18453766.7 19025563.5 11006487.8 6176660.9 7825077.7 9124588.4 3784631.5 6291288.8 11228606.2 21781110.1 24914355.3 0 0 0 15491802.4 0 9232296.1 13449689.4 17705736.5 39007643.4 3526722.6 3053154 22531201.3 25299740.1 11037211 73401511.9 13126333.2 7131208.8 9011496.4 26087969.6 10757533.7 90818 22917423.9 24294218.7 25312236.4 18247997.7 2396711.7 25611830.1 54898729.1 35038013.6 23650495 90502759.1 19415282.9 22799821.3 0 30202300.3 9455925.3 63215853.3 18408231.2 23558397.1 15980554.5 16143512.2 5249829.5 15645087.7 24409787.4 25231501.1 6684907.7 0 0 8077082.2 3420062.5 1404961 23806429 5429719.4 42690987.2 50137430.2 16929807.5 0 2745505.3 8332341.8 31156914.5 12679592.8 40516926 0 0 2713249.2 23671993.2 23349474.4 0 32209074.6 41608077.8 3487934.5 8715509.4 18375089.3 13590864.8 20805309.1 57718293.5 7938352.1 0 8614348.9 12031428.3 40589888.3 8946902.3 2929085.6 27468204.7 0 1054557.1 23921303.5 29051900.3 22495757.2 32071068.5 213.023_38 C15348 6-(Allylthio)purine M+Na-2H Unique NA 213.023 38 4 213.0256_245.6 36862957.7 26338069.6 49265428.8 12728748.2 40873798 0 29563466.4 21017192.3 18900436.1 27996532.8 55838785.9 19508509.2 24906044.4 22153017.4 26153531 16009422.1 50924937.1 63401048.5 45951780.3 40508188.3 56278643.8 59072322.8 35143566.5 66289087.5 25160266.7 17255024.8 30990343.2 31267514.4 39863351.1 34737508.3 59753536.3 14529310.3 16576351.8 28913707 113583590.6 24175144.7 24933112.9 48306785.7 73589653.6 44100362.1 90825204.2 60128175.1 28417952.6 53190279.9 27809122.7 21057111.9 22800421.3 77033020.8 21386379.6 20711947.6 39783038.8 0 37681927 21320684.6 56051877.8 70122873.5 0 12301288.9 68263699.8 75330247.5 22962202 52799797.2 2900767 72071487.4 42758996.7 14460507.1 73815990.6 26825854.4 57253406.7 26649462.7 40582537.3 0 46377001.1 34255854 41100235.3 25219836.5 30640663.4 81635200.3 9117128.5 23184143.8 46042648.7 50561448.2 43973672.2 22073963.3 48223593.2 52402631.8 74193990.7 58035850.4 49069364.8 38327770.4 28295843.8 71033857.1 12853504.4 51594919.9 42679649.6 31065062.1 2201569.8 67979150.9 41296887.7 47727189.4 63456343.6 56879989.8 25704553.5 61658002.6 12563711.8 56462639.7 37138033.4 17356963.1 20898015.4 12518122.3 56302148.6 38161006.2 10360444.5 26613226.9 19502426.9 24789053.2 23902533.4 64458141.2 10734581.7 47774348.3 19344135.6 15799547.4 17486397.5 19373337.1 49233703.1 23081491.5 49609944.5 34780791 49882251.5 35627854.8 81679098.6 11157458 48339669 18765099 59324341 40570105 49349764.4 87861474.1 16958355.2 14257983 59851593.6 10226161.8 61890052.8 83657448.3 47377682.2 72650520.3 0 39431111.3 30572260.3 14433154.3 21634211 13529249.3 41867684.3 68247797.7 85297595.4 63641777.7 62945925.2 29282938.5 61095880.9 19759737.6 44001155.2 51226473.2 38469537.7 18633665.2 68812200.1 30232959 0 42097399.4 63403558.9 53689314.3 38875418.4 12106386.9 43236655.8 42280799.5 30706415 30742012.3 24982196.2 60843697.6 8133671.1 90779405.7 13867345.8 21351123.5 67982810.5 11034148.3 0 36737272 15730340.2 25328297.4 0 52725941.4 73545111.7 32639042 27822125.1 8234373 40349361.2 93964676 19998982.7 50318394.2 54308303.4 84027879.5 48386876.7 28860705.5 62866474 81529085.7 81289794.7 29366471.8 70807782.1 39552094.8 53187332.5 52594721.7 51248269.7 64836826.9 48827939.7 54267308.3 18724705 46133340.9 19901179.3 59902142.5 0 38871755.1 14688272.9 8016990.9 0 14086298.3 56154432.2 22536398.6 55647016.1 75003401.2 69812625.5 7859274 8797932.9 2925174.7 39179124.1 15827300.1 11015484.2 43905442.9 40446505.2 11807810.9 48051240.4 18135081.4 26171689.8 28054504.4 49320163.4 0 36144738.4 28898234.1 62254007.5 213.0256_245.6 - - - - - 213.0256 245.6 4 213.0493_25.4 6421274.6 3030019.2 2687922.4 3075148 7672095.8 7800780.5 8602287.6 8257236.3 9978272.8 8272376.5 4691144.4 8516703.4 5099219.2 6512136.2 7078487.7 6447312 8766468.8 8011261.1 6536686.6 9777790.6 9009798.2 8250856.1 9071741.8 4799673.1 8471293.7 3034364.2 2540163.6 6708108.9 9657596.9 5187272.9 8763510.6 7015678.8 6324844.8 8944352.6 4993282.5 7299624.1 5146218.9 7220464.6 8372399.1 6562565.7 5933802.8 11439471.6 6992350.9 9342730.5 9224809.4 10317707.3 6608627.5 8988807.2 3508829.5 2526212.4 1631977.5 2744358.2 3367620.2 2923758.9 7531363.9 5400848.1 7594218.1 6796727.3 7826971.9 7839822.3 8248952.4 6797977.2 8965766.3 8381715.5 9214040.8 5573035.8 8001783.3 7724939.4 10011647.5 6797848.1 3969265.8 7406878.9 8730589.7 13701965.2 2727174.9 3335391 6289813.8 7815003.6 9591007.8 10676950.7 7859464 7589285.2 7619487.8 5473400.3 7959457.4 8224260.1 8353079.6 7089510.4 8326036.2 5321027 8441661.2 5451405.9 7777341.5 9175712.4 6362401.3 6562783.5 7597836.1 2347938.9 2747675.8 2339465.4 2836563.2 2623934.2 2618048.8 9016302.3 9840021.8 7516905.8 7970562 7244801.8 5116779.7 6370375.7 8043209.4 9237839.4 13273335.8 9484734.7 8219456.3 8197321 7141980.4 5258783.8 7692082 8595463.5 8810168.6 6879784.9 8056784.8 3285429.5 6579540.3 6106695.7 6353950.5 7314025.5 5280498.1 7590137.9 6486941.7 6672571.7 8448041.3 8602398.8 6415219.5 6517599.5 6840935.9 2526831.1 9241934.2 6312514.1 8385166.7 7720139 8741827.6 7845389.3 8870460.7 8820940.8 4508060.9 4888996.3 3470857.4 2574009.2 3251457.6 2478290.8 7080306.5 4055386.3 7168010.6 4357227.3 7850934.4 4711695.1 4314050.2 6977491.3 8366788.7 9419013.9 4984863.7 6563917 5327444.8 6615607 8243033.5 6087117 6698734 9763149 7100270.6 7947187.6 7591339.8 3508152.1 2817634.2 5464208 6172398.9 10371975.5 8543248.6 11605420.9 7626302 8787030.8 7183476 7170498.9 8081986.9 6748991.3 9850622.7 7483839.9 8936575.7 6841125.7 9338483.2 7463245.2 8915759.6 8855298.5 8764740.9 11289862.9 3913962.5 2783994.2 3148988.4 2752237 2602990.3 3149105.6 8590062.8 6224094.8 8975768.8 8514534.7 8845711.1 8032925.9 7708182.1 4616168.5 9191476.3 11231271.1 10006510.6 7938989.6 6540501.2 9412470.2 10297972.1 7166747.5 8129679.4 8076203.7 10011910.2 7973858.6 3099186 4015272.3 7017021.5 9511208.2 6257059.1 6322772.1 5558374.5 8424203.8 8382464.3 7470354.9 7571210 5355974.7 3376548.1 7720837.2 7990945 7971556.9 4151252.3 7961003.4 6310323.4 8797624.8 7187350.2 2564885.3 2541194.7 2456054.5 5634892.5 213.0493_25.4 C11422;C12425;C14315;C18764;C18934 Phenanthrene;Phenanthracene;epsilon-Rhodomycinone;Rhodomycinone;Anthracene;Quizalofop-P-tefuryl;Metsulfovax M+Cl;M-2H;M+Cl;M-2H;M-H2O-H Multiple NA;NA;NA;NA;NA 213.0493 25.4 4;4;4;4;4 213.0558_163.5 284818 809668.6 373287.5 372720.5 439155 388351.9 470464.9 446068.8 558438.3 185544.1 401691.8 429592 317580.1 491672.8 335879.6 424059.8 419364.5 338784.4 496358.2 360937.5 373287.1 327723.7 386002.8 335851.4 345170.6 334351.5 408956.2 409022.5 387750.1 389694.4 382733.4 474012.9 325066.7 293341 521319.6 266353.1 209714.4 494307.5 357015.4 370880.2 562028.8 468106.2 492446.7 450092 423112.1 323859.4 465752.7 431874.9 356069.1 412674.1 354244.9 282269.3 336319.5 335044.3 271658.2 360729.2 515224.5 404748.6 273350.8 327166.7 365394.1 466938.2 432209.9 241108.2 242989.9 427846.4 403861.7 385174.4 262809.5 366912.4 408694.4 389624.8 363101.3 544495.5 392762.9 306106.7 456521.6 395612.8 446808.2 297840.1 419672.9 453299.5 614902.5 532574 381515 497100.6 471505.7 311427.4 521360.2 527805.2 250422.3 610184.8 409653 488268.9 415564.2 364960.7 657471.2 483075.4 412910.2 355391.9 418865.3 427770.9 396827.3 540541.1 376865.8 299357.3 341241.8 251229.2 394129 461722.5 356507.3 563821.8 435745.8 314263.5 361669.6 360931.1 435422.8 481245.3 447775.8 487610.4 523741.6 369204.5 329518.6 396667.9 337695.1 486618.2 267283.5 491228.7 436824.6 495897.1 372570.9 150056.7 275927.9 444621 300932.1 708506.4 305628.8 435925.4 496443.4 278447.3 444353.6 380835.9 415166.4 512295.8 554006.6 330736.4 370521.7 433929.3 300173.9 327371 304438.3 414312.4 357745.1 543309.5 380755.8 628844 399655.5 487458.6 365510.2 377573 417330.8 508959.3 402229.3 490243.3 322438.4 588758.7 414358.6 345028.2 323134.8 467093.9 613348.9 521985.9 257995.4 309633.9 306812.6 270309.5 440263.1 388201.5 426916.3 432499.6 296986.9 473310.9 673088.7 394234.8 417987.6 344196.6 403261.2 355418.1 278949.2 274145.3 375144.5 350688 411569.6 355548 444393.7 397033 555485.3 310995.9 306721.9 382653.3 262910.8 551057.1 369717.1 382476 516125.1 435825.6 355927.6 366602.2 408316.7 475602.4 342586.1 411025.2 400688.4 417533.6 353294.9 369223.1 541159 226850.3 304997.6 509186 428541.2 276175.8 276225.4 383269.9 341875.3 590889.8 399934.5 332360.5 413894.7 322812.4 475398.6 149168.4 455697.3 593051.4 520869.6 546582.5 590741.1 358996.2 393112.9 449861.9 381501.2 327128.6 312351.7 483381 340227.6 303968.8 561322.3 213.0558_163.5 C07722;C08455;C14163;C14215;C14220;C14284;C14507;C16262;C19404;C19405 34-Dihydroxy-34-dihydro-9-fluorenone;Mycosinol;(2E)-2-Hexa-24-diynylidene-16-dioxaspiro(44)nona-37-dien-9-ol;Phenyl salicylate;24-Dihydroxybenzophenone;44-Dihydroxybenzophenone;22-Dihydroxybenzophenone;Diphenyl carbonate;1-Hydro-11a-dihydroxy-9-fluorenone;44-Dimethylangelicin;45-Dimethylangelicin M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 213.0558 163.5 3;3;3;3;3;3;3;3;3;3 213.067_188.9 1182630.8 1385440.2 1399272.2 1438635.6 1520619.3 1498130.1 1550184 1520577.4 1546951.8 1542222.3 1419160.7 1503420.2 1537894.4 1510423.4 1554171.5 1560796.5 1571210.8 1528922.9 1536390.7 1527712.4 1556538.5 1545774 1598652.3 1543506.2 1507778.2 1478149.5 1521002.3 1503537.8 1561974 1488486.2 1587569 1534488.6 1493077.3 1602655.5 1541951.5 1596606.1 1547997.5 1592479.1 1551592.7 1668962.7 1616343.4 1624422.8 1606268.6 1603996.8 1616298.9 1624189.9 1641170.9 1616500.8 1618469.1 1578838.4 1563460.1 1432292.9 1364905.1 1424575.2 1494347.1 1446047.7 1596594 1473480 1544115.6 1559517 1497364.9 1550497.4 1520428.5 1492897.5 1524212.8 1507104 1484134.8 1591310.9 1596324.9 1573611 1536324.8 1560611 1574302.4 1601440.1 1400649.6 1446492.7 1503928.9 1554211.6 1533618.6 1612992.5 1541863.6 1577091.8 1587941 1692688.7 1607590.6 1515589.1 1596910.6 1582965.6 1639838.8 1647496 1570639.9 1591897.8 1620465 1717527 1655677.6 1658179.8 1654890 1510418.1 1434078 1493190.5 1422451.9 1333957.1 1371959.3 1470315.2 1506173.9 1484440.4 1487883.9 1571591.2 1538684.2 1506959.6 1516445.2 1520481.3 1527289.8 1583580.2 1488324 1557721.2 1496848.6 1560220.2 1575167.4 1534385.6 1584424.3 1590833.8 1602290.7 1446784.4 1659429.9 1580980.5 1623949.5 1575326.8 1568637.9 1563852.1 1538138.1 1565121.4 1587014.5 1497058.6 1617197.9 1603548.5 1569580.5 1721610.3 1632020.5 1562314.3 1655249.8 1711029.4 1692849.6 1690575 1663035.5 1612045.6 1440855 1547303.1 1581670 1408507.9 1425438.8 1500011.9 1422516 1445909.8 1453102.5 1470621.7 1508298.7 1473779.8 1473215.2 1552703.8 1517399.3 1540041.3 1507727.8 1534091.4 1468194.5 1494739.5 1593548.7 1652870.7 1548077.8 1603460.4 1544455.8 1612702.9 1592110.2 1464249.5 1522308.1 1563374.4 1551489.7 1581733.6 1590837.4 1641006.3 1594524.4 1611324.2 1606785.6 1603304.1 1634889.3 1678708.2 1634988.6 1661940.6 1645518.3 1632340.6 1627250.3 1703183.7 1658508.4 1690180 1677593 1667990 1509267 1610297.8 1618031.9 1350882.6 1394176.3 1482989.1 1550249.3 1604893.8 1608025.8 1577726.6 1477921.6 1561360.7 1534653.1 1638954.1 1519100.2 1606812.5 1492794.9 1552650.5 1654379.6 1573271.9 1617923.1 1635958.9 1548020.2 1568412.6 1634009.4 1624422.9 1436366.1 1408687 1563874.2 1563717 1473960.4 1616979.8 1636551.6 1611468.2 1559065.5 1624926.2 1535986.6 1687539.3 1750851.6 1668373.4 1501812.1 1546107.3 1571127.4 1630047.5 1648165.9 1627334.5 1599626 1483151 1589942.9 1591073.3 1631438.9 213.067_188.9 C05079;C06876;C07327;C07434;C10730;C11743;C15181;C17500;C18878;C19457 Nalidixic acid;Nitrosobenzene;3-Pyridinaldehyde;Pyridine-3-aldehyde;3-Pyridinecarboxaldehyde;Nicotinaldehyde;Phenobarbital;beta-Peltatin A methyl ether;SB 243213;Wortmannin;6-Iminocyclohexa-24-dienone;12-Benzoquinone monoimine;Oxabetrinil;1-Methylphenanthrene M-H2O-H;2M-H;2M-H;M-H2O-H;M-2H;M-2H;M-2H;2M-H;M-H2O-H;M+Na-2H Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 213.067 188.9 4;4;4;4;4;4;4;4;4;4 213.0712_279 18790958.5 9734964.4 5006777.1 6378646.3 4867610.1 3576181.5 3777299.3 5896031.1 3211951.2 6618286.7 6372756.5 6529410.9 4807611.3 6408891 4170839.6 6114520 6626934.2 9052731.1 7127355 9254623.3 6983331.7 6431301.4 6534953.9 5183136.3 7147213 5805627.8 5037789.1 4766796.9 8583696.9 11089269.4 10747759.1 9989633.6 8895121.3 11120576.3 14158486.1 9934296.5 4217306.4 10851463.6 5613403.4 13566168.7 8487654.8 10197800.3 16704522.2 9004825 14779118.4 8707965.1 10429488.9 6184080.2 7121032.6 7920350.6 9239056.6 4485689 6424225.1 9422979.9 4989861.2 8918880.2 8037421.9 8225683.4 5194595 4991048.1 8957777.9 11592920.5 5662706.7 4653597.8 4460269.5 13643957.6 5202587 6764236.4 6069310.9 13607203.9 9126337.1 15529740.9 4414757 12679521.2 11911555.8 16692078 2595232.7 8310060.4 10756811.5 10342003.7 1841898.1 11654697.3 7463596.1 8293777.8 5933943.6 7199013.1 6691506.4 5503881.9 5360166.1 12446392.7 8678386.7 11339837.1 5977553.6 355446.3 10506565.3 9664795.1 9653590.8 6810948.9 8963394 8828143.8 7466620.7 6924491.3 4981168.7 5622410 4492838.1 7835805.9 5689340.3 7243663.7 7316984.2 7636797.5 4014387.3 7109904.7 13803766.1 9443286 2352641 5783822 6010084.3 8883262 8415783.5 9564981 4295038.7 5443139.3 11980842.4 5429566 5519178 8287258.8 11753696.7 4755195.1 9450186.7 8805969.7 7374825.6 8144741.6 13352154.1 8627324.3 7286866.2 6138992.3 5608753 20169262.1 12495366 12341506.8 7473554.3 11303133.3 6363088.2 6835679.2 5122808.5 6363359 11583324.6 8961287.7 8634619.9 3216967.1 6143602.1 13510452.9 5749458.5 4564935 18834380.7 4977286 13855368.3 7816270.5 2809146.9 9550012 3694220.6 7230874.2 3438790.5 6629217.4 8119562.5 11305981.7 12087436.1 8126293.5 7157101.2 5945904.9 3604074.9 3091257 5776874.6 9235439.6 5947708.7 5329960.3 12409513.4 4569840.8 5283098.7 12280766.1 11483059.4 6221702 10077346.8 11134194.4 9780416.7 9896765.7 5641404.2 11627971.3 7310232.5 8142305.7 4143871.7 7265345.7 8288602.8 13194134.8 8428929.8 9631475.7 9380324 14311743.1 13543229.6 8915853 12406696 13663890 6624263.7 8511871 6368110.9 10373099.1 9615486.4 2752734.4 3288046.5 8817365.5 4286751.2 8296130.7 12356417.5 5376901 4810409.6 7498596.5 7597183 10097925.9 9873458.4 12693105.2 7120991.1 1147543.7 9252635.6 11377617.2 11652292.7 11221596.8 9867554.1 6675501.8 1783506.6 1734673.5 10206930 11763171.8 7889906.4 9625377.1 17719271 7489434.3 4666207.1 11620949.7 4157001.7 12947691.6 3498066.4 6701057.4 4323529.3 12162924.1 13626128.2 7686220.5 7361148.6 213.0712_279 C02638;C16632 3-Fluoro-D-alanine;(S)-3-Fluoroalanine;alpha-Fluoro-beta-alanine;3-Amino-2-fluoropropionic acid 2M-H;2M-H Multiple NA;NA 213.0712 279 4;4 213.077_107.9 400129 768420.7 297485.4 461441.6 519663.9 561863.2 608235.4 372116.2 459236.4 187996.4 340081.3 632577.1 368082.9 414981.9 582249.3 386572.5 302462 490692.2 455462.2 370530.4 591231.8 607204.1 442985.8 411117.1 360833.3 273641.1 498399.9 515527.4 523416.9 509269 382312.1 547319.4 329547 364328.9 639780.1 393551.7 458014.5 602419.2 439712 644812.9 458482.2 431367.1 585309.6 248337.2 518454.8 360872.3 337495.7 734457.6 372386.9 421093.9 673077.9 334209.6 272420.4 345591.1 379086.1 578964.9 493869.9 415920.8 337250.9 396536.1 587765.3 516180.1 355198.5 496647 338623.3 648737 473038.8 456744.1 619059.1 550904.5 671795 669236.1 407266.2 487551.6 368648.3 365805.8 606682.4 613365.5 768668.6 450872.4 235654.7 469207.3 451248.8 335062.6 611967.4 332590.6 430335.1 490652.9 396178.1 501189.6 287545 380973.2 497033.5 607194.4 474317.7 351615.2 558674.3 398401.8 374870.4 730199.6 624786.5 358722.8 364963.8 353518.4 356625.6 435329.3 453012.5 305510.4 616870.8 682112.4 530499.5 390751.7 576216.8 626256.3 577512 255429.2 593988.4 428150.6 487623.6 551771.4 514410.5 563730 409304.2 432104.6 282422.5 510282.3 324460.5 407706.9 590454.7 302236 560627.6 657330.5 547485.8 460912.7 602317.2 646201.1 458451.2 281376.8 522474.5 513013.7 410668.2 531407.9 618233.4 636028.9 394791.5 187149.3 305034.8 259422.3 386100.1 464624.3 207015 368287 449034.2 380142.9 435619.4 648186.2 499847.2 522252.1 470035.7 273884.2 550160.4 495562.6 396020.2 619216.7 508816.8 401598.7 658542.3 375612.8 444798.1 464092.8 585504.2 349513.4 598677.7 363785.6 327394.5 425547.7 818674.5 476638.5 539163 466028.6 808699 508402.5 390636 571295.6 461126.4 384717 669263.4 416536.4 340354.1 380725.8 466374.9 386851.5 555060.4 466283.2 619897.5 316829.8 506991.7 353163.3 224056.9 294856.8 409699.5 318094 582803.9 399252.7 225000.3 236973.3 463842.6 326000.9 588453.9 341084 451566.9 797470.1 357106.5 396564.2 442645.7 478035 519621.1 489930.9 587701.8 450824.2 441060.6 468559.8 461577.6 383868.6 665085.1 438954.8 662323.1 554340.2 715482.6 501001 400402.1 391822.4 326068.6 629350.6 596954.2 588531.6 573050.3 551040.1 321781 297686.1 642787.4 511144.4 545333.5 350335.4 422483.8 384565.7 461162.5 213.077_107.9 C20289 N-Hydroxy-IQ M-H Unique NA 213.077 107.9 3 213.0858_55.4 1728182 685213.9 272330.5 378105.3 2066355.5 2100996.3 1980459.8 568748.2 921466.4 1424255.3 1885672.3 1923011.4 760925.4 1956819 1350935.3 848430 2066482.3 1935047.6 1209961.5 2064388.4 1643891.8 1800189.5 1346520.4 1166350.4 1796679 65925.8 156157.4 1518920.5 3009617.7 803699.6 1676986.9 1304435.2 1313276.3 894906.9 1191817.7 1086843.5 1081856.4 1583632.8 1201141.4 1506247.3 1128409.8 1164837 1741233.8 2206048.5 951352.2 2336124.7 2536700.5 2459439.2 404946.4 377745.1 1012849.5 801623 1850396.4 628493.5 984538.3 1496394.7 1620238.5 3214943.7 1543580.3 1108423.7 1778523.8 1840540.1 1751255.5 1358255.2 2059030.1 1906711.9 2385051.5 1748772.6 1521750.7 1997521.9 1638041.1 1122493.2 3654937.5 1455894.5 855501.1 722267.8 1210523.4 2008667.6 1525948.2 1657506 920136.8 1997371 2202117.1 1606419.9 1278583.6 2233042.4 1197503 1157048.5 996667.3 816790 493724.4 352873.8 770359.5 639689.3 1669682.5 938296.1 1257977 0 1557832.4 1739747.7 986437.1 2840586 562892.1 1803913.4 3423985.3 1571141.2 1771599.6 2898091.1 1703710.7 2229732.8 1868534.4 1468622.8 2011243.6 1158452.5 2761909 1839831.1 1295761.5 1187288.8 1254625.1 1143413.2 1257292.4 1699547.2 1059600.1 299491.2 1553067.3 1303159.3 811486.9 1153171.5 1954685 1796056.7 1162651.3 862853.8 1033636.6 1088652.1 1010628.6 839484.8 1422351.2 456981.5 1357689.5 1284522.6 1359938 739091 980756 1074626.9 1210999 1728204.1 364827.8 548783 871451.5 732514.9 853942.9 611829.7 452762.6 2059337.3 455132.7 697934.8 865118.5 1316791.4 1588369.8 1918970.7 884490.6 1395536.1 1241247.8 1211456.8 698200.1 873089.8 1874974.8 1675176.5 1853337.6 1610195.8 1104017.5 1325610.7 1163422.3 685875.8 756327 685740.8 1423582.5 2006866.5 1233359.8 2133794.4 1301089.8 689583.8 1667727.9 1323184.2 2388118.2 1054895.5 691516.1 1242892.7 1526752.7 1452522.8 819102.8 2633887.3 709559.2 2134919.3 1226901 1736081.7 2702165.2 2361423.4 2847222.3 380812.8 449710.4 605863.3 2081127 1611096.9 1940856.1 1477762.8 1645621.2 2176932.3 1868776.4 754215.6 1832429.8 2244730 1923854.5 2215504.4 1926948.6 1906262.6 1947546.3 1264146.5 1640398.8 2238989.9 1407191.5 2360111.9 622779.6 492905.5 1451574.2 1932714.1 1781376.1 1477029.7 1306841.6 1908840.1 2607457.8 1277356.7 864044.5 1065377.7 177764.8 1305421.7 966968.7 1317544.8 246406.8 1191990.9 1047500.6 1337571.9 648063.6 563671.3 524246.3 379182.9 910619.6 213.0858_55.4 C01410;C03415;C04390;C08951;C15767 Boc-Asn;N-alpha-Boc-L-asparagine;N2-Succinyl-L-ornithine;(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid;N6-Acetyl-LL-26-diaminoheptanedioate;N2-Acetyl-LL-26-diaminoheptanedioate;N6-Acetyl-LL-26-diaminopimelate;N2-Acetyl-LL-26-diaminopimelate;N6-Acetyl-L-26-diaminoheptanedioate;N6-Acetyl-L-26-diaminopimelate;N-Acetyl-LL-26-diaminoheptanedioate;Pseudorhodomyrtoxin;psi-Rhodomyrtoxin;4-(L-gamma-Glutamylamino)butanoate;4-(gamma-L-Glutamylamino)butanoate;gamma-Glutamyl-gamma-aminobutyrate;4-(Glutamylamino)butanoate;gamma-Glutamyl-GABA M-H2O-H;M-H2O-H;M-H2O-H;M-2H;M-H2O-H Multiple NA;InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N;NA;NA;InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N 213.0858 55.4 4;4;4;4;4 213.0924_69.9 927024.4 0 344976.9 2433077 0 44642.1 110967.6 0 8473.9 374883.6 37518.2 255997.8 0 0 0 17909.7 0 0 70721.9 55889.6 146165.6 189409.5 76783.1 288291.9 105700.7 241016.7 911.1 1311.8 165162.8 95214 0 0 67323.3 88959.8 122888.4 75223.7 332215.4 42167.3 49155.5 0 0 302445.5 147553.7 0 128754.6 36133.4 0 11966.2 0 0 481949.1 1641432.1 60593.7 53866.4 56793.8 0 0 61343.8 0 100622.1 0 67643.6 0 38632.9 49431.1 70331.3 0 0 80480 0 51287 69024.8 96926.8 67840.7 50680.7 51828.1 239372.5 102015.4 0 0 86493.9 2825505.8 74555.3 71601.8 62451.6 78874.5 55472.8 52540.8 104246.9 73190.2 0 78224.6 61457.1 59722.8 78947.3 141957.8 77947.9 0 0 47923.7 0 69161.2 212397 88979.2 114876.3 218637.4 136755.3 106613.4 310290.7 188277.7 0 131010.6 163549.6 0 289199.4 72201.2 274018.5 554086.8 137706.9 100866.6 32172 161344.2 196561.4 85993.1 68531.2 40247.5 0 170360.3 0 66818.8 0 259505.6 132459.7 0 21191.2 140382.8 0 0 0 229405.2 77567.7 163060.1 285471.6 0 229984 68571 63869.4 132149.6 0 0 0 212377.3 0 0 346181.9 561333.4 0 0 0 26833.7 45964.5 0 0 100929.5 0 656233.4 171939 0 0 27671.1 67603.8 0 6519.3 347.1 0 0 8319.9 0 273437.1 26573.7 88521.7 217626.8 39305.3 64230.4 0 549.8 138635.6 0 0 618594.9 0 175002.5 114015.8 66847.5 168047.8 77416 50286.7 263955.3 724149.1 0 627559 1071.4 0 99146.3 96312.9 83534.5 0 0 27254.9 88607.8 0 0 148336.1 88282.4 89334.2 0 348648.3 0 0 111943 80021.7 4882.1 0 746575.6 34482.2 0 0 0 0 0 100616.3 0 0 0 0 0 0 0 180233 0 0 167178.8 0 232150 0 0 0 213.0924_69.9 C08452;C10254;C10269;C11834;C13687;C14341;C14349;C16015 Ichthyotherol;2H-Pyran-3-ol tetrahydro-2-(1-nonene-357-triynyl)- (2S-(2alpha(E)3beta))-;Dihydropinosylvin;Lunularin;34-Ethylenebisphenol;4-Benzyloxybenzyl alcohol;Cunaniol;44-Dihydroxybibenzyl;44-(12-Ethanediyl)bisphenol;11-Bis(4-hydroxyphenyl)ethane;Bisphenol E;()-(1R2R)-12-Diphenylethane-12-diol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JRZJOMJEPLMPRA-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=IHPDTPWNFBQHEB-ZIAGYGMSSA-N 213.0924 69.9 3;3;3;3;3;3;3;3 213.1133_177.9 547823.4 344988 548334.3 476655.5 525002.3 261041.7 261423.5 454056.5 375054.4 415084.3 535427.1 235589.7 444560.3 342816.7 333356 429557.5 318725 228827.3 409946.1 316661.5 535647.6 371073.6 393332.5 347453.6 515655.2 372150.9 298110.5 441096.6 384688.1 880792.7 499833.4 390746.6 468154.4 363965.4 477738.9 687978.6 615527.1 524026.4 396372.1 581370.7 364495.9 609255.4 242640.6 401480.9 460585.4 459017.8 746524.7 456648.6 295265.8 184189.6 309263.6 234592.8 345565.4 321032.9 387505.5 469135.1 407728 330601.5 327480.2 557886.4 774751.6 560695.1 463152.7 370621.4 722827.7 190777.9 219003 216688.9 498239.7 384546 317362.2 641772.9 514920.3 307722 338946.3 461869.2 513103.5 376340.2 573000.2 348618.5 545638.2 372072.7 464573 596750.8 367993.2 218732.6 409025.9 279742.8 400974.2 477535.3 490900.7 610608 564315.8 371075.9 699247.8 363276.3 502050.5 436368.4 330849.2 269344.5 244651.4 454145.4 325421.6 296047.6 399029.2 394946 718141.4 523402.5 365820.9 534338.1 478039.9 425890.3 401091.1 475103.8 543367.1 176777 461241.5 328561.2 564303.8 624450.9 329121.1 473349.1 569148.8 338588.2 443019.9 499009.9 457663.8 629621.9 268132.1 655063.3 236211.6 487415.6 587444.2 784287.4 452781.5 345731.3 522040.6 465900.1 490462.8 365542.6 357291.3 480300.4 260914.2 638481.7 493501.3 429353.3 200236.9 352187.7 265244.6 284714.9 329509.2 362895.7 538405.1 464077.9 405304.5 442338.8 486568.7 526273.4 234941.1 453864.9 489480.6 383825.6 377813.1 555530.7 517741 291841.1 147013.2 573941.5 396558.5 392735.6 589608.9 509182.4 404989.7 290292.2 375268.8 319868.7 444196.5 538460.3 674003.1 763718 213722.6 277211.8 565185 535506 426259.3 241833.6 832813 513258.2 501795.5 289557.5 245668.2 433621 505711.2 555403.6 536863.3 257153.8 481505.3 358668.8 392426.5 244715.2 288016.2 271562.4 529370.2 637544.4 247716 635170.3 365734.8 376618.1 183389.6 532475.1 377638.9 602909.7 509605.4 490355.6 369643.6 381533.8 407696.3 842276 404694.9 458998.9 519512.3 421414.3 279531.3 589105 727638.1 535390.7 461709.1 568126.5 521315.1 379061.2 483529.2 317215 325963.5 550393.7 527206.9 291265.1 364654.9 537736 495691.2 384155 473573.9 395279.5 437380.3 231487.2 236068.9 262747.1 467178.3 213.1133_177.9 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M-H;M-H Multiple NA;NA 213.1133 177.9 3;3 213.1497_70.8 5075888.4 5642175.4 5626300.7 6190759.4 4646612.6 14559898.8 7733287 4863390.4 10446835.9 28102581.2 10454065.1 5144090.6 5226794.8 3038457.9 5928938.5 5345147.4 6035982.3 7786232.8 9909836.6 9094883.2 14825131.3 14072589.7 6807093.2 7156574.1 8193558.7 6282787.4 6000967.7 6450258 12574574.3 13836340.5 7495231.1 5269410.7 8621909.9 9326421.8 4017758.6 7547471.2 14225344.9 6812681.5 7422087.7 6844329.6 3069811 7749919.6 16670474 8619345 12811895.2 11616310.2 6127549.5 7522666.4 6062843.8 5497630.3 5353177.8 5541626.9 7301181.5 6075386.8 14117982.7 7992286.3 5927163.3 8121746.2 6355527.2 7140531.2 6610060.7 8932590 3109922 10009157.6 6075202.7 20884003.7 5478132.3 6626183.4 5922873.6 13590544.7 6881948.6 16269585.7 17001043.2 12823647.4 6182439 6198566.2 5122967.2 14096814.4 5918850.1 9513232.8 7238905.9 6228122.5 7567950.5 4054259.4 9602637.9 5767138 8103504.2 4552021.4 11962363.1 11087887 4177771.8 5266733.8 3670109 5060388.3 5953585.8 5419013.1 21025393.3 6133182.8 6874805.5 7295102.6 4721019.9 6073060.1 5287967.9 4406030.3 11521188.7 5227609.4 12017821.5 4253058.3 18323922.7 15649221.9 7302928.3 8654566.7 11004672.3 4394451.5 15311215.3 7278808.6 15779129.8 5156661.6 6762385 13783659.3 3515651.2 11609953 6244977.5 5160988.2 8634404.6 10687107.4 8207162.2 4873283.7 6588883.3 9569797 3281980.5 17568989.7 9539830 9363655.6 5307597.1 6925117.3 6797808.5 2634216.3 10606751.4 11581330.9 6160026 13045260.6 4296169.4 3060411 16548348.5 8564469.5 7896690.2 8717439.1 6999546.3 5317203.5 7594884.4 5862976.4 5822957.4 2758660.1 13949261 4293867 4496902.4 5834023.1 3617230.5 8596111 6228338.6 10861134.6 6936372.4 11001977.6 8249781.6 15418023.9 15929032 7836163.1 13438922.2 4478445.6 7584129.8 9677457.3 4328041.7 5632261 5300644 5915922.4 10274825.6 5492941.6 20667015.1 7965507.2 20846570.6 5662032.5 5968747.8 9219819.3 8824258.1 8189235.8 7510198.3 7715417.9 4670016 8598928 4447626.6 4311198.8 15846230.8 12881941.2 14324796.3 3726682.2 9569322.5 5054413.7 5697872.6 5564401.7 6068278.5 6238042.7 11138656.5 14787000.5 6816461.9 8556396.6 6586890 6750198.3 7373565.8 6528782.4 6614577.8 7268720.5 10159641.6 8178669.3 7847687.3 5251522.7 31613779.7 8548104.5 6233562.6 7329591.4 14140924.2 6829223.8 5234420.1 5565744.5 12671126.3 9542716.1 8779062.7 3929538.7 6312183.7 4465721.1 12996877.1 6203463.5 9330640.5 8856389.6 5103807.7 8371802.1 4602938.8 9706807 12044030.9 7826944.1 5171257 10354840.6 7145667.2 6617083 6306437.3 6055339.6 7009652 213.1497_70.8 C02367 3-Oxododecanoic acid;3-Oxododecanoate M-H Unique InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N 213.1497 70.8 2 213.186_293.2 2361262.3 1014836.4 1705199.7 1713569 703424.9 698320.6 574303.7 891416.5 1141280.5 1388158.4 1263055.2 929166.7 1210047.7 799819.5 962500 658607.4 1100156.4 1251419.7 1159735.2 1080095.1 1369399.1 857563.4 557452.5 1149316.9 684405.4 1513203.2 2063588.6 1026401.4 720793.6 1376248.5 579511.4 585433.6 1270930 1000738.6 922198.4 953802.5 834735.9 820953.6 390869.9 518063 374930.4 716609 752612.1 968597.1 934238.4 639986 1377474.4 572644.1 617355.5 666704.2 1216925.7 784201.6 810054.4 1071653.8 601722.4 988123.5 1908120.8 1860142.2 1033741.6 1762986.5 528498 1151371.2 760700.5 1211429.9 946400 501722.3 519954.9 491747.8 804582.7 1230357.5 827463.5 1236571.9 1222776.7 802686 970478.9 774766.9 746870.8 1436428.4 952359 932459.9 872853.1 755207.6 2132483.5 567766.1 744886.7 809411.6 616735.1 1291753.1 860651.9 678015 625818.6 812821.4 1429622.5 641108.4 826568 1841609.2 1507457 733389.7 673810.8 821079.5 844012.6 908345.4 623505.4 918469 1981779.3 2481268 835345.1 934709 1037644.6 1076517.4 722507.4 1373914.3 701341.4 916501.3 647059 668608 1278643.5 623388 1047284 1260719.2 565264.4 599359.5 711652.1 768672.7 1074828.6 636173.3 1326098.5 710924.3 1161873.3 1812091.3 810531.8 735698.3 1354113 916202.2 632675.8 662829.5 1175230.7 1586503.4 1040698.1 986448.1 741355.5 1370799.4 734921.9 708438 844381.9 722840.3 597286.2 745619 748862.1 785889 691711.1 576068.4 694705.3 971454.6 943400.8 577976 636965.2 1090754 680957.6 648634.3 1194338.9 642160.2 541092.9 889486.9 919309.1 1362516.2 773547.1 1303045.1 793243.4 508211 653988.6 687816.1 886765.8 970444.1 1567353 1388147.3 639929.7 772420.1 2157650.3 1130054.4 988051.1 614101.6 741427.9 826108.1 1052647.6 1102303.7 1820036.3 1878283.4 850330.7 1832899.4 736706.4 768188.9 2272110.1 1355545.9 1175388.8 614900.7 876106.9 1079214.9 701863.3 729574.9 653798.5 502933.4 1262367.8 1128887.8 973418 530995.6 1451801.4 653023.9 744384.1 1881382.1 1077715.9 1271145.4 1505524.9 703698.8 1115222.1 1534633.9 1652627.3 1896620.8 1903056.2 729943.8 1333315.4 660592 771784 996653.3 770509.3 904648.9 677778.7 664840.7 1749313.7 930391.8 552174 649201.8 489957.9 663155.1 1486683.8 1314539.5 543716.5 839191.4 1579200 768627.1 653045.2 1464906.4 592912.6 685621.2 769785.7 831877.1 578567.6 213.186_293.2 C16640;C17076 CAI-1;Cholerae autoinducer-1;Tridecanoic acid M-H;M-H Multiple NA;InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N 213.186 293.2 3;3 213.2067_69.2 0 0 0 0 0 74959.8 26809.6 0 56447.8 189429.3 0 25764.2 0 0 0 0 0 33859.3 0 0 0 0 140171.3 0 73106.8 0 0 35446 101434.2 0 171730.5 24763.7 80965.3 0 0 96329.7 64443.8 0 0 0 0 60231.1 141886.8 34202.5 102572.3 33578.2 0 0 0 0 0 0 0 0 51317.7 0 0 25532 0 0 0 0 0 0 0 72340.5 0 0 110771.1 56816.8 0 164487.2 61221.8 54518.4 0 0 0 0 0 0 0 41200.8 0 9870.6 0 0 152560.9 0 0 0 0 0 0 0 0 0 109725.6 0 0 0 0 0 0 0 75271.1 0 63496.9 0 73797.7 51384.5 215075.7 0 52791.9 0 69010.2 37925.7 89882.4 0 0 47829.5 0 38188.5 0 0 61041.8 81968.2 0 0 0 0 0 81908.3 0 0 0 0 0 0 229497.7 47475.7 37382.5 92798.1 0 0 138914.5 33654.2 0 0 0 0 0 0 0 0 169590 0 0 0 0 38393.9 29782.2 0 0 0 31302.4 136005.3 108321.7 0 0 0 0 0 0 0 0 0 43034.7 0 75094.4 0 76120.8 0 0 0 0 0 134851.3 40066.1 0 0 0 0 79693.8 63523.8 71505.3 0 0 0 0 102260.8 0 0 34674.9 0 0 0 0 0 0 0 0 0 0 0 0 0 120838.8 0 0 66384.2 39517.3 0 0 0 0 59952.4 0 0 0 0 0 0 0 0 0 48753 0 0 0 0 0 0 216222.2 0 0 0 0 213.2067_69.2 - - - - - 213.2067 69.2 4 213.8892_28.3 5270874.9 16683254.1 11498873.5 11414528 5114240.6 4256925.4 6291920.5 5538181.3 4992396.7 4532738.2 5834763.8 4792431.6 5635162.6 5030775.4 5877728.7 5194531.8 4261484.3 4607427.2 4533091.7 5361083.3 4920220.6 5032773.4 5970172.6 4530612.2 4655416.9 9753292.2 8165186.2 3729732.1 4306810.6 4633053.6 4220294.9 5084212.6 4067960.1 3774175 5960236.3 4287619.7 4354413.8 3847527.5 5800557.5 4963993.2 4392244.7 4360006.8 4577730 4657697.5 3766237.3 4878069.1 4361531.1 5120077 7159317.3 6852996.6 11877296.9 15154147.5 6096162.8 5767159.9 3656070.1 5028614.4 3986890.5 5180471.5 5693089.8 7785562.4 4529025 5124002.8 6649905.1 5846880 6249413.1 3873113.4 6130387.2 6121414.5 4717334.2 4852418.2 3949845.2 4191573.6 5243974.1 5216864.8 11587338.6 7207663.2 3108060.7 4238846.4 5045508 5257413.9 5818550.3 7201862.4 6398144.9 5065555.6 2990437.6 5679290.7 3076593.4 4735206.4 6623763.3 3293954.1 8133606.8 5861723.8 5105791.1 4109169.9 3563173 5983712.5 4846423.2 13412889.7 7066483.4 8211455.2 7674372.7 6639309.8 8266575.6 3479399.3 3469335.8 4059240.5 4637317.2 6053097.9 2903144.1 5630666.2 5629268.5 5187824.7 6047898.1 5364148.3 4429227.7 4954810.8 4331818.5 4873104.8 6814921.6 4258222 5586473.2 4557915.4 5187249.7 10141778.4 3168843.6 4845273.7 5095781 5930399.7 5221396.3 4964171.2 5571823.8 4852693.9 5415811.3 3813248.8 4506147.5 6756743.4 6535820.9 4101431.3 4766209.3 6054601.6 8402748.3 4279303.5 7881187.7 6273473.2 7306383.8 10778978.7 15160108.9 10118000.9 7145861.4 3155612.3 6070630.4 357458.2 6757775.6 4004546.6 13591681.3 4653712 4267610.2 5534812.4 8292593.6 3264222 5589029.1 8309317.6 5027931.8 4548272.4 6305182.7 6131323.6 6543029.6 5190202.7 5438281.5 6933260.4 7301135.5 5168307.1 3990609.1 8012389.2 302288.4 4003554.9 5521796.9 7568518.8 2361820.9 7234432.5 5411324.5 4251238.5 5517113 7051085.1 6650057.5 6557139.2 5421340.3 8106005.9 5881003.8 5876204 7463607.2 4397186.4 7859327.4 4913036 3553584 6568691.1 9128912.8 7366053.6 4135366.2 4701465.8 4030278.4 3855444.7 910717.5 6672647 3809001.9 4963375.5 9189375.5 6472454.9 6404116.9 6109847 8193862.7 8827272.3 4004459.7 7291207 4373180.8 8531361.2 5254974.7 8370021.2 2307245.7 5059628.2 6970390.2 7638826.9 6261099.3 3605628.9 5785857.5 9713557.1 7425513.1 10107474.9 5461015.7 6819247.6 7105427.7 7787585.2 4902638.3 4664128.4 6200269.5 4737372.3 4342695.1 8543816.9 5526422.5 4585282.6 4167701.7 6339184.7 9385852.9 4064659.5 2197627.4 1903431.5 995726.6 213.8892_28.3 - - - - - 213.8892 28.3 4 213.9849_19.5 0 0 0 0 0 0 0 0 1262357.1 0 0 0 1364962.5 0 0 0 0 1265699.4 0 363635.5 0 0 0 0 0 0 0 0 0 0 266174.5 382585.9 0 0 0 0 0 0 0 275680.9 260405.9 0 240866.5 342196.6 0 631412 266326.8 282308.7 0 0 0 0 0 0 111701.3 228992.9 3793904.7 118666.6 145004.3 953232.7 213897 0 307694.5 88252.4 0 2525368.6 103914.2 0 399765 631018.4 0 286803.1 806205.3 195704.1 0 0 178183.8 0 210506 422861.5 0 331908.6 582499 0 178680.2 67463.8 343572.8 359236.4 268927.3 149489 245465.1 0 0 942545.2 1490452.6 457490.3 979642.6 0 0 0 0 0 0 1626708.7 526247.4 571620.9 1040274 590583.1 263600.7 456419.6 259526.3 401202.7 188568.3 1103473.4 0 431320.4 0 0 351996.1 1163140.7 0 0 301362 0 244622.4 469716.8 271202.4 372744.9 0 341641.1 0 0 257599.3 0 215909.6 0 0 0 247324.1 417390.1 270118.6 1224794.4 382362.4 0 1211428.2 481191.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1115028.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9086538.5 2569214.6 0 0 0 421412.2 0 0 0 0 0 0 758728.9 373297.4 1049387.5 0 0 0 0 0 0 0 0 0 13936780.5 0 0 14925544.8 0 0 0 0 0 0 71288.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85026.6 0 822244.7 0 0 0 0 0 213.9849_19.5 - - - - - 213.9849 19.5 4 213.9981_33 3368164.7 4884392.9 4321096.8 4204443.5 3580264.5 8287145.3 2318849 1478776.4 2685479.3 3153967.3 2097671.7 4183283 2447263.7 7559825 1919153.1 6852389 5003441.7 6706103.3 1578643.4 2442532.2 4739703.1 2461884.4 2032076.5 4076000 1895212.6 2845040.1 1592367 1597180 2385505.5 1231736.2 8108472.3 1905365.2 4375180 6268963.1 14824474.6 1630623.2 6227941.2 1803051.9 14167511.4 8106421.4 1714190.8 4404646.4 1324454.7 1591141.9 2255370.6 12052589.9 8692787.9 11081737.1 2849400.1 3432922.2 4507183.5 2414393.1 2238405.7 2027072 6218552.2 2260165.9 3601101.9 2787444.1 3776601.2 1981183.3 4800077.4 11296491.7 2231405.9 6773715.4 1520243.2 2617848.7 3510353.2 2367218 2699693.4 2816188.4 10149623 10449259.7 3367544.5 1623390.9 2440559 2747248.9 11178468.8 4727178 4881477 2732179.5 2938669 3152861.3 13948481.7 10741301.7 2694788.8 1604665.9 2537044.7 12801857.9 2486871 2654768.3 1849628.1 1555138.9 2468684.9 2934080.7 9844566.1 5097743 3126101.7 2899323 3643797.4 2371406.6 1630619.3 1055702.3 675072.9 4117143.6 3090998.4 5759038.3 10802971.5 7941173.7 1115807.4 6522775.7 3863163.8 2255815.8 5818375.5 1158657.1 1529420 1807114.3 10214414.4 1898453.4 6780680.4 4861670 2791972.2 5462151.2 11041961.4 588884.1 1903763.1 404998.4 5838876.6 7740135.4 737138 6309257.9 2515270.9 2332157.2 1856019 6133572.4 3189239.4 5349853.2 12836587.1 6101065 5407025 3712559 6894374.6 4496143.3 3888538.3 1018698.6 9487716.6 1960883.9 4041897.8 4997030.9 1461422 4001867.6 4140099.5 6305439.4 847928.4 8575998.7 8426358.8 6921950.3 944404.3 8292697.2 8370332.3 880958.5 2426294.2 4580515.7 1183758.5 5034276.7 14878040.3 6524062.2 1679163.6 7970740.3 3464603 1251281.2 3795878.9 5944833.7 1438652.1 2505705.4 3733393.2 2195006 3545356.9 1271405.3 955167.8 2760449.5 2534467.3 3359126.9 6577952.3 1963223.4 3788546.2 9972623.8 1356916.8 8916846.9 675843 9399350.7 2399216.5 8370761.6 465648.3 7281855.2 267252.4 2978121.4 7262157.5 5116893.2 2854430.5 2317800.2 836219.9 2008284.9 0 5749425.2 10195783.2 2034018.8 11624448.8 4724255.9 2512760.5 6078307.4 6342883.4 5357515.8 6849886.4 1009738.7 4808601.3 1615492.8 2800225.2 5080907.4 1082057.6 11392698.7 1926980.8 10889690.4 2254468.9 1166096.7 2935536.9 10206303.1 1429603.2 6528989.4 2618434.1 1781186.2 5056313 2021918.6 1902822.7 5183373.7 5888445.4 1897471 9088502.6 13714712.1 8175900.5 4514245.1 2750251.7 1468432.4 1653981.4 1865885.3 2847922 3404275 2212858.8 213.9981_33 C20367 4-Nitro-6-oxohepta-24-dienedioate M-H Unique NA 213.9981 33 3 214.0179_28.6 1258176.1 3568547.8 7295002.8 2243052.1 945193.7 3468384.8 2347716.8 3805041.5 2501463 3627219.6 4157650 3679030.2 2662639.8 3877413.7 2483234.3 3748314.3 2135478.6 2192084.3 3233019.4 2621831.1 2558302.4 3693315.6 2512298.3 7845464.9 2000871.9 2889924.6 6202692.8 5334416.9 4159942.5 2095309.3 4746213.2 3053289.7 1162865.9 4566945 1998388.9 5488311.4 3215691.9 2781761.4 2768933.5 2838441.9 4216341.5 3178198.8 2991042.9 4290442 5654420.8 5676926 3399410 2829412 2387016.9 3726683.8 4901019.3 6147244.4 636648.9 4036973.3 5201565.1 3372682.3 3324747.6 3139178.2 4968419.9 3552923.6 4034018.3 7437587.1 4945015.5 4911230 2871300.6 3380571.5 3919745.7 4426694 3150569 4664960.3 5077084.8 2115675 2510128.6 4515660 2742602.1 349049 2487149.8 4065016.1 3153860.6 6347637.7 1342511.7 4818673.1 3973744.1 4108370.7 3121102.1 2072452.3 3355384.5 4344923.9 4513876.2 1405927.7 4517312.5 749029.8 3760399.8 4267407.7 3245688.7 2902941.8 2818404.2 0 2807331.1 1594249.6 0 0 0 3498830 3371930.7 4394838.4 3590238.8 4347637 4258461.4 2617800.2 4469046.1 3306371.5 4994772.3 3386375.2 4850547 1257804.8 4183286.9 2582552.5 2203143 4090992.1 1548110.4 2790102.3 5125700.9 0 4284261.2 6806442.1 4133008.6 4855696.8 4141149.7 4151443.8 2879358.5 3865087.9 2746863.5 3520530.2 4048981 3426118.4 2465243 0 3395333.7 3133229.2 3342519.5 3372211.7 3903952.8 1123071.8 5136465.2 3115305.6 0 5582302.4 3458266.8 0 0 0 0 3180555.9 0 3308191.5 3877574.7 0 1512662.4 1737815.5 4101038.8 3723672.4 3066167.9 2712595.7 2185429.5 3690317.5 0 2652676.6 3282216.4 4082635.8 2860561.7 0 2679080.5 9178845.4 3683614.3 3554140.6 3160900.2 3189080.8 2011501 4632910.6 5505951.8 2330091.6 4998146.5 3489878.3 1542087.8 3340092.6 4882573.8 6230916.4 3411838.3 3372657.3 1542330.1 2630765.7 2077672.3 3165154.6 5123554.8 3949018.8 1771531.9 0 5254858.8 2741020.3 0 0 724755.5 950991.6 2086355.5 591609.1 2362202.6 4516864.8 3674337 0 3130782 2714558.4 4369128.4 5504042.1 3183096.6 3806266.7 3829790 3743419.8 2207589.6 2545378.6 6275857.4 4869538.3 7257545.2 4152290.2 2230779.7 3359984.9 0 5739411.4 5626074.8 4419856 3049388.8 3138205.9 2623598.8 1462794.9 0 2746908.4 3199676.5 6055593.8 4176196.4 4086948.3 2397988.1 3914599.6 3430556.3 3379620.3 3187173.7 0 2999235.1 214.0179_28.6 C07770;C13690;C13691 Sulbactam;Dopamine 3-O-sulfate;Dopamine 3-sulfate;Dopamine 4-O-sulfate M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;InChIKey=NZKRYJGNYPYXJZ-UHFFFAOYSA-N;InChIKey=DEKNNWJXAQTLFA-UHFFFAOYSA-N 214.0179 28.6 4;4;4 214.0267_291.7 3504487.3 2935957.3 4058895.1 1859284.9 2082744.5 994262.2 3421877.1 3540879.1 550601 1235378.7 2871268.8 3280212.5 866122.2 1863153 3098711.9 2263232 288041.2 2159577.1 3004078.3 2213973.4 599094.8 1780977.1 3751171.8 1230009.9 2849191.8 2165478.8 257284.1 4512316.7 314056.7 352871.1 610036.6 3599693.4 357312.1 2091003.5 864503 2396908.9 1376289.1 3590095.4 752449.8 913031.8 803988.5 2778980.7 2052204.6 832831.1 1992883.9 2599601.7 1598713 1414947.9 3706439.3 1008030.2 2891863.5 2608209.1 2792217 1755313.5 551126.9 3791533.7 507890.8 1154207.9 3675154.2 2950490.6 903897.5 3108884.1 2520834.5 2763991.4 4267669.3 883415.7 1480254.4 3792278.3 1565441.5 1569933.5 0 2294800.9 2961285.5 1620153.4 1438684.7 176891.3 3143452.1 2777064.4 2372866.1 1111871.1 2197903.3 3130233.9 337242.8 3851933.7 2538639.8 1016971.5 156618.9 1035645.2 133041.3 2562451.2 1735514.6 1205073.4 1587383.5 4347833.7 2312258.8 2907680.2 698888 612129.4 2037027.2 645815.2 266332.3 684579.5 489789.6 2895727.3 1394738.1 2878815.7 2528783.6 1619292.8 1935331.6 649265.1 2673855.4 2465121 1965534 4737543.6 1273597.8 2630155 1030827.5 876061.8 1376065.4 1374881.3 1330617.5 1641473 1390704.7 1491316.2 1674666.2 1819455.7 991145.5 2574909.5 1924187.1 5581377.1 2081283.3 1477637.2 686950.5 2467640.8 2142838.3 3742100.7 1037123.5 0 2178099.4 4139691.5 3959792.1 571491.2 768096.6 979817 2915611.3 2818232 2665532.9 2067108.6 675875.6 601330.2 643892.7 2554102.8 1805340 684706.9 3336048.2 1797324.5 1845791.7 2203662.6 1079265.9 1882625.9 3072224.9 2705661.4 2582179.9 1816094.1 2728615.1 367991.5 1252633.8 1919890.6 2512901.2 1278965.9 3216168.2 1165564 2584751.5 1266627.6 830601.3 1016010.2 1679287.3 1596378.2 1215692.1 909992.6 2158579.5 781717 4353769.3 1126215.8 2374981.6 4705494.8 4343170.5 3715599.9 4900717 1389411.5 685709.4 967233.4 2572027.8 3053816.7 1563264.3 4329027.6 780628.2 727734.4 729764 585972.5 668688.6 1505895 2421299.1 2904575.8 673797.2 4179658.3 3997712.5 3669025.9 577343.8 2557083.8 3382594.5 3901176.1 1903119.5 865155.2 1384979 4225899.9 1623747.3 2769571.4 0 2945145.2 1749799.2 1043183 2839183.4 1002047.2 762288.6 0 1022324.1 3020901.8 1250680.6 1086201.7 1402191.3 0 5552137 2657321 1492329.2 2019826.2 1947854.4 1145257.3 793797.3 2305816.5 859099 2702461.7 1847328.9 2111334.8 1333968.8 536509.4 875482.8 214.0267_291.7 C05673;C16421 CMP-2-aminoethylphosphonate;CMPciliatine;AI-2;Autoinducer 2 M-2H;M+Na-2H Multiple InChIKey=FBADRUOBFLBKJQ-CATXSGLVNA-N;NA 214.0267 291.7 4;4 214.0344_29.7 886459.2 2425018.6 252626 348399.9 1096188.3 406219.4 220057.1 896195.5 448207.5 467458.1 2765510.7 411929.5 703664 44402.8 231625 171045.8 785358.4 1537700 1409758 170891.2 222113.1 146733.6 77413.3 3180481.2 401499.2 191355.9 47193.8 1546371.9 144646.7 2050946.4 589064.3 716865 1426088.3 295834 0 1805119.9 1184299 95740.5 445099 592344.1 277460.9 33114 442189.7 256765.5 500417.1 195812.4 66448.5 187991 216320.1 1038188.1 2242322.1 2987916.3 952847.8 1244851.6 106743.7 187580.5 112610.6 188723.8 367107.6 1011928.5 693187.2 3870140.1 511639.1 542989.8 1316297.1 448150.2 336508.1 557980.7 828199.6 303702.4 1739976.8 276034.1 213012.4 1087807.1 1026469.2 1525415.1 209115.7 310970.3 487644.5 884745 1565390.4 84828.1 1099065.4 316541.8 221208.2 0 444784.1 669619.7 0 407205.2 0 757296 478705.7 229525.3 151882.1 270954.9 260180.7 164209.9 1160347 2188403.7 1982802.9 1062020.7 650943.2 792225.2 830436.4 25210 170376.9 328328.7 640803.1 327308.1 1997269.4 95430.3 46079.6 45806.5 2769138.5 67565.8 406853.5 1737228.8 239036.2 820794.7 188550 1981296.6 171741.5 1212185 49471.4 256057 71588.5 591211.1 1594897.1 242749.2 1353941.2 822742 320109.5 696530.8 64903 2543843.3 228974.2 0 246247.4 36733.9 450737.5 0 393315.1 52423.9 752355.1 194034.6 99581.7 1370238.9 2628149.8 568700.1 1525508.6 465593.9 206262.7 549364.5 448823.1 210347.7 897940.4 1164578.4 528939.9 273370.6 1088446.7 236968.2 800906.3 603494.7 234155.1 326849 343678.3 263574.5 228333.9 237019.5 497044.7 162278.4 359495.9 441646.2 825421.2 1086935.6 648020.8 1233285 467779.8 0 785508.4 255380.4 270817.3 298744 310604.8 367456.9 214641.6 362004.2 377753.6 183818.3 201741.9 447656 988416.4 2353310.8 294831.6 1177618.4 4437093.5 968233.8 2454991.9 2640922.2 1530932.7 2053126.2 179883.1 68953 207552.5 314883.9 97675.6 441087.2 734179.4 1213333.5 441227.8 154149.7 147243.4 0 797824 143590.8 1291416.5 868565.4 0 234708.7 33135.2 831972.3 1655488.5 1127019.9 1062180.5 61033 360111.4 914473 892719.3 1502274.8 1616080.4 366115.5 101877.5 188748.5 202541.1 2944046.7 713316.9 944382.5 577476 74259.7 97044 125523.4 77768.4 757932.7 1359360.3 86857.5 79164.3 214.0344_29.7 C16789;C18555 Toxoflavine;Benzofenap M+Na-2H;M-2H Multiple NA;InChIKey=JDWQITFHZOBBFE-UHFFFAOYSA-N 214.0344 29.7 4;4 214.0721_18.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330237.4 0 0 0 0 0 272488.3 272943.8 80049.2 0 183687.4 0 0 30365.4 0 72434.5 0 0 34230.5 0 0 494351.7 0 647988.9 0 0 0 0 0 27815.7 0 559497.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123960.3 0 0 207623 0 0 176512.9 0 0 0 0 0 0 410685.3 0 169062.3 0 184684.3 0 0 0 0 0 0 136314 0 103182.4 126455.3 0 0 0 299239.9 0 0 287881.2 411901.4 191713 0 87452.4 0 0 137981.2 88632.1 0 84678.8 192619.6 301307.5 109689.5 382004.1 78844.9 656555.8 168028.5 120729 0 0 125621.8 165120.2 0 579105.7 97256.9 286257.8 314038.6 0 95985.5 0 0 136693.8 128695.7 0 0 169718.4 139745.2 0 0 0 70660.1 58487.7 225852.4 113179.9 110919.3 0 474066 1011630.9 0 0 0 0 72808.9 20582.7 0 0 0 611217.8 54157.3 0 343206.4 0 0 0 80228.6 152721.1 0 0 224395.2 0 0 521024.3 0 0 257927.5 489710.6 29606.8 0 0 0 0 49376.7 0 223328.6 0 0 407633.1 0 0 0 0 0 0 0 517325.3 0 176573.6 192148.9 139751.3 0 0 315503.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663965.5 0 0 0 57965.1 0 0 0 0 81441.3 0 0 0 0 0 95832.6 0 0 0 0 0 0 0 124096.8 349869.3 214.0721_18.5 C08272;C11711 Kinetin;6-Furfuryladenine;Succinylproline;Succinyl-L-proline M-H;M-H Multiple InChIKey=QANMHLXAZMSUEX-UHFFFAOYSA-N;NA 214.0721 18.5 3;3 214.0828_51.8 4610475.6 517789.4 641807.3 1936924.8 4819942.5 1602227.9 863087 1512821.4 755671.7 825343.1 790352.1 1019784.1 1428939.6 622201 708790.6 647463.7 1068643.1 939003.8 747012 979490.4 1613507.1 1554481.6 862691 794722.2 1035598.6 472402.8 366013.4 935040 3038218.1 741015.5 910771.4 765692.8 794283.5 575300.1 623302.1 719116 756315.6 975872.8 531177 1140970.8 1398399 817806.4 941841.9 5752830 3057167.5 2941603.8 2500434.8 2513537.5 872622.7 459973.6 1475458.8 1274725.4 826013.1 521203.2 721311.7 1198361.7 1803249.8 4598594.1 1845805.9 1131985.4 2295655.6 1285267.4 1571493.3 864260.7 2142013.5 1186800.5 1319165.7 1923366.9 2882488.1 1662209.5 605028.5 726818.4 1187495.4 1713613.1 540778.8 95241.3 1488141.1 2217015.5 1137796 1003612.1 642813.9 1291081.5 1515281.5 606151.1 3203312.6 5264445.8 716958.5 1163434.1 827013.5 579981.3 13114.1 3569657.7 306633.3 0 1320853.8 986672.3 720217.3 603673.7 0 1113232.6 665843.3 1993824.2 0 3156666 3694417.1 1640833.4 2219384.1 1110426.6 3014569.6 1703455.3 3782384.8 1791958.3 1523576.7 1540323.6 1714467.3 1416849.4 1125945.2 1125767.4 710220.6 1079075.9 1187713.5 3505628.6 878712 0 1057833.5 1250221.7 369721.2 1209719.1 825443 912810 969983.1 929815.4 910496.5 1016608.6 1182149.7 147903.4 654198.2 394269.5 763607.5 2698444.9 1139172.9 560124.1 1739520.9 1169037.5 806225.6 970113.9 144733.8 318673.5 88393.7 995476 261621.1 590486.8 1027679.4 717232.1 430694.3 655167.2 1461639.8 1052250.2 1566666.1 2483407.1 989326.9 1698109.3 1776874.1 1244998.6 388370.6 545430.5 1837885.9 1715482.9 517199.5 1990986 1820282.2 1425847.7 1118394.2 811886.1 454615.2 1386092.7 1856479.6 1472468.2 1043950 2308983.9 1393690 1305747 939897.1 1795427.4 1841344 1588198.5 1605342 1325307.9 2821525.6 1807642.8 2040134.8 2190495.2 858188.4 1096192.1 808202 945404.6 452437.2 289335.9 536406.8 37936.8 483871 881219.2 1890751.8 1268304.8 1711834.8 1838007.5 1502913.1 1818758.5 1824980.1 2523609.9 2131945.2 2201848.1 1595992.4 1925425.8 2569760.7 2287201.3 2035623.2 1583960.4 2091142.6 1431807.2 1440895 1419785.6 69497.6 233400.1 1840617.3 1238617.5 1197549.2 1703287.9 1424152.5 1435847.3 907564.1 414522.2 1260136.4 1338211.4 0 1701646.4 1014934.8 540531.5 601183.1 770827.4 1201161 197631.2 448167.8 1266299.8 166472.3 279604.5 1198981.3 214.0828_51.8 C11725;C15027 Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate M-2H;M-2H Multiple NA;NA 214.0828 51.8 4;4 214.0874_44.2 702216 1099938.8 806319.6 1792157.8 520531.5 456018.6 457818.2 458851.6 1195237.9 302864.3 470021.3 940058.2 458638.1 1162306.2 291491.5 302100.4 0 516905 810571.9 574248.8 441411.6 777848.6 206529.8 3464315.9 473740.9 3060143 2490569.4 661514.7 950893 1188288.6 504109.7 576603.1 547882.4 369763.9 2199657.2 384086.5 3670903.9 386500.9 1127083.9 630604.3 702261.2 772886.5 569745.2 861103.5 332755.5 317965.3 0 505894.2 413377.4 1348002.1 3008609.5 0 2862049.4 0 694532.1 203553.5 762503.4 325774.1 236903.8 790944.9 643148.6 0 651756.2 1161781.3 594642.8 533400.4 1264591.4 512309.6 266534 237155.9 348571.8 3885047.6 962019.1 0 0 0 3016605.8 1583141.4 557245.4 536541.7 991883.6 0 377345.1 440595 482448.3 283751.9 406825.8 282175.3 992674.9 266262 1627092.9 1257442.8 1154045.5 0 763678.2 545246.1 320830.6 1749337.9 2205031.8 0 0 445812.8 914388.5 183008.4 2574102.8 716615.3 1284878.8 170666.1 766772.6 540833.4 499692.7 1993636.5 1410142.9 958192.5 3400851.9 105066.4 544402.3 1019337.1 300992.8 338167.5 23595.7 1332478.4 722560.9 0 230872.6 0 523621.5 368598.5 1256054.7 104472.2 988717.9 0 1400100.3 2747168.1 1349807.1 0 0 0 436570.2 205466.9 1023666.5 172526.6 101736.4 815682.5 1561010.1 0 1346313.3 1128332.8 0 952210.3 2367288.9 601121.5 984237.8 426104.2 192245.6 675512.2 0 1151681 553367.8 824673.1 700521.8 670895.6 130346.2 1282586.1 338296.4 598918 129121.7 236008.7 369337.5 0 1020391.6 3810501.6 1244525.2 1917342.6 888056.4 473802.8 164406.3 0 938022.5 1836404.1 427539.7 483572.7 661464.5 555648.3 249539.9 919958.3 845015.4 3582315.3 944454.8 246542.4 969662.1 809297.4 0 618376.1 26220.5 1549539.2 513472.2 628226.1 2504984.9 1460080.7 707380.5 672718.7 2235415.4 1063265 0 1564942.4 1380188.1 282847.7 621684.2 0 2834518.3 3091102 855353.8 0 856936.3 260432.4 347873.2 0 197589 0 0 1661747.5 1935766.1 0 866866.3 415832.7 2182961.8 773391.7 471188.4 1465949.9 0 1540235 461327.4 105640 0 1410372.4 1032752.6 489758.6 0 329079.3 173600 200655.6 0 470027.3 713360.4 606845.3 280789.4 214.0874_44.2 C06551 Atrazine M-H Unique InChIKey=ARSJQOAYGVNWEK-MLCWLASSSA-N 214.0874 44.2 3 214.153_69.1 554969.8 613483.2 663882.7 660577.1 625208.6 1487164.4 916412.2 616235 1163910.5 3146905.5 1239929.2 743173.3 532739.1 346769.5 756397.8 743583.4 609223 936902 1112474.2 1319269.7 2075913.1 1877813 895964.4 844379.7 1041378.2 734389.4 699009 847372 1864205 1585855.9 816401.7 795500.5 1233069.8 1265247.1 816485.3 866558.1 1371344.3 853873.6 763492.9 896671.7 262699.3 1102483.3 2140524.8 1208479.5 1871101.8 1100115.3 770847.5 755145.1 671287.5 644089.4 730088.9 742640.2 788216.3 775795.6 1772181.5 759440 922517.7 1209467.1 728512.3 683654 822095 1333954.6 344455.6 1055116.6 657007.7 2294032.9 625985 805254.7 914623.7 1842931 1010142.8 2156157.8 1831874.9 1803796 820006 829962.4 649890.7 1483942.4 793047.6 1134406.1 933524.8 796601.4 875593.5 570294.2 989314.2 568291.4 1198906.2 397562.4 1312595.1 1459084.1 383192.2 712952.3 413534.4 818537.8 759055.9 739650.6 2588039.7 814074.6 714435.7 783017.1 633927 610445.3 611464.3 641310.5 1527122.7 743105.7 1506900.8 648226.4 2194056.2 1383528 825360.2 842617.8 1477707.2 645411.8 2096524 875887.5 2072374.1 701672.6 828930.2 1501162.3 243416 1571453.1 823782.2 610987.1 1162229.6 1376982.4 1025823.7 547422.9 803267.1 863973.6 337138.4 2261335.3 1231918.1 1260317 524848.6 880377.7 815714.7 0 1129922 1296016 948097.7 1880603.6 326435.9 177504.7 1627631.5 1111276.1 793237.6 723878.7 604257.2 652489 722297.5 560829.3 787845.6 330937.5 2581794.9 439432.1 673383.3 634324.3 620777.6 1033314.2 924336 961502.5 846428.1 1406138.4 1075953 2495154.3 1724986.8 1081308.4 1470749.8 608274.6 852044 1102870.2 537593.1 705591.7 616580.2 737278.2 1278322.6 621815.3 2350539.3 839194.7 2177851.2 893481.9 718950.1 1307085.9 1081467.9 964466.1 1189247.5 998891.7 721940.3 794685.6 486347.1 634758.5 1541838.3 1375838.9 1650119.7 538296.6 961446.1 914456.5 660534.4 686308 717585.8 714774.6 1465992.2 1700374.7 851198.3 1106309.3 981199 685774.9 990915.8 797144 845616.5 1012507.4 1264670.1 797582.4 887848.5 728965.7 3639691.3 1089961.4 811818.6 1278643.2 1659830.5 1093472 676543 701478.2 1702148.9 1393113.8 1199707.3 594254.2 741158.3 469607.7 1589349.3 647948.7 993509.7 1012273.9 0 1008176.4 318004.8 1054367.4 1220060.8 1016987.8 398886.1 1481931.1 896294.2 669488.9 671302.1 671281.5 701529.2 214.153_69.1 C02367 3-Oxododecanoic acid;3-Oxododecanoate M_[-0] Unique InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N 214.153 69.1 2 214.1894_207.6 1083056.6 1015576.4 963342.9 965615.3 1396889 1015472 906685.4 1083807.8 967725.6 1859763.8 1547794.2 1097383.5 1078406.2 909771.6 966968.7 1016406.3 892626.1 1103218.2 1359765.1 1152951.5 3609275.5 1254290.6 907606.5 928702.2 1181126.2 1241156.4 757397.8 1323873.3 1147763.7 1036822 1018928.6 938423.3 1102730.9 867025.6 769641 853055.6 886325.6 867281.4 542001.3 1066841 749941.1 702974.2 1608931.5 847656.6 980357.5 1040598.9 715848.3 844659 632057.1 662572.9 1161287.8 698262.6 964212 998656.2 941330.9 864221.7 953493.9 996974.4 796830.4 1016756.8 1637416.3 1409717.9 677158.7 2692194.5 1314989.2 782524.8 674550.6 671093.4 1061645.8 1049922.4 1811887.6 1250082.2 1062341.2 871305 769801.8 857690.5 802939.6 922612.5 937316.9 1939509.6 965943.5 1439031.4 1569513.7 802982.5 806002.4 1036229.6 830736.6 881839 1177958.8 1065254.5 867381.9 584167.7 1060177.2 998139.8 1030631.3 1082409.9 2663658.1 856061.2 825494.7 737373.8 559429.3 1003108 839323.5 861360.1 1793575.6 1048408.4 1208108.1 992662.1 1255301.4 1206275.2 751219.5 557622.5 1415890.8 230325.7 1365764.4 828756.9 1819985.9 845246 2767664.4 1070983.8 547459.6 1060341.6 1056682.5 970320.9 980472.6 1766423.4 1140836.2 1048453.9 914232.5 844464.2 896149.5 1769274.3 1523959.9 813887.9 1316820.2 1160013.4 818868 692810.9 885449.3 1031878.7 980817.1 1302307.7 935816.8 963666.4 1382536.4 1255174.7 825690.7 928951.9 670073.3 239563.4 540169.5 551755.9 854232.8 608228.5 1131986.2 1333428.4 952897.5 895384 931252.4 1545738.5 1126467.6 1111165.7 950249.9 1498923.8 1603804.8 1243208 1358127.7 1294950.7 1686976 847311.5 1026743.8 798654.9 973581.2 784811.1 604650.3 624174.1 1317918.3 925881.8 1968802.2 1484834.2 1780115.1 935323.4 900504.7 1314529.3 1112702.2 1274434.3 560614.5 985658 713446.1 1769220.7 775866.4 1151959.1 1325147.9 1159341.9 1818823.3 1161223.8 786701.9 708680.2 430543.2 987608.5 827499.1 681871.4 1387280.3 1785732.2 1000009.5 1094446.4 1251348.6 987432.8 765782.2 783994.4 1173201 1390702.7 2952852.2 894248 908541.3 819145.7 1712111.4 789421 1227754.3 1143827.2 989256.6 1156461.6 677854.4 726311.5 1414301.6 1054899 1064335.4 695270.1 1413528.1 844207.8 908887.7 1469378.1 1257466.3 1529079.5 835802.8 942337.3 1081752.7 1082864.9 1155805.7 1136774 596495.4 1293441.2 763804.1 758759.7 688651.2 567454.2 628394 214.1894_207.6 - - - - - 214.1894 207.6 4 214.8365_26.5 21684533.5 7039010.5 10308209.2 10429031 18222078.5 16302190.9 20170943 17155589.1 17770141.5 18255536.2 20849661.5 19498642.2 21063671 19322071.8 19801688.6 21336118.1 20129934.9 18070035.5 18732399 18465970 19695144.7 17362026 18952297.2 20880430.3 19903343.2 10682036.4 9830736.1 16236876.1 18454480.9 22401674.3 19801208.8 18593165.5 20099864.9 18760370.8 24557712.6 18283547.6 19262725 20651339.3 19902110.8 20291840 19732353.6 18914916.7 19260008 17734664.5 17668281.2 19906307 16662945.8 17315445.4 11768931.9 9809796.7 6735929.5 8474318.2 8684403 8997956.2 20372621 19735043.3 19789747 20526019 20197092.5 19839541.3 18365564.5 21637377.9 20228190.2 19759401.7 19905852.7 21545633.2 19021459.1 20494422.5 21188272.3 20370624.1 20254522.7 19192167.2 20291920.6 20582460.1 9710423 9502106.6 18222676.8 20729632.3 18868950.9 17524915.8 21849771.6 19473727.2 18878109.5 19842481.8 19500741.3 17681923.3 18837065 19231767 18170339.2 17343121.1 18737191.9 19743325.7 16541383.8 19200088.1 18520785.3 17889106.1 17681447.1 10071772.4 9669429.4 7627733.4 6869727 8479254.7 8235788.5 18634761.1 17091632.1 19221554.9 21009094.2 19005785.6 19515917.4 19644430.9 20498592.9 18919710.5 20586629.4 21084950.6 18299366.7 17724667.7 20607583.2 19525746 18336848.7 18595688.2 19074956.1 21167674.2 19502205.1 9753360 20065287.9 19620608.3 18694309.8 20170139.3 19674066.4 18171708.6 18878507.7 18010965.9 19067233.6 17974575.4 20182438.5 20555911.3 20357119.3 8961809.1 17532895.8 18041878.8 19645519.3 17967594.9 16901514.9 17653637.1 20739435.1 23666507.2 15584025.1 13693957.3 6882688.9 5948342.2 11054645.7 7793265.9 17520154.4 17745968 24914653.6 17904409.6 16543771.1 16817399.2 16576233.9 18181872.6 15222974.4 19839405 18776244.3 20280748.3 21380688.6 24284645.9 17376715.5 19334363.3 18860948.7 21531285.1 19715296.9 19408693.3 19539129.4 11873685.2 9864011.5 20472975 20683926.7 18879330.5 16670014.5 18700127.4 21640147.5 19788547.6 18954297.2 17428562.7 17022287.6 17991483.8 21909385 18376743.7 21650897.4 18353849.8 19807786.4 19828667.9 18015545.1 18491104.9 20086439.2 18106128.1 15308283.2 14050205.8 7033690.2 6696070 10365822.4 9579983.6 19602860.8 18828365.2 19398515.5 18924317.9 20793604.5 19184207 19767465.2 20604473.7 19793079.1 21656374.7 15505469.5 20183819.5 18396174.6 19839540.3 19785253.2 18476124.5 16656040.6 19487157.9 20853689.6 18141882.1 10186151.2 11020317.9 20795576.2 21016332 22689482.7 18868672.6 19439380 18097364.5 21465611.8 18513569.4 19342346.3 20160923 12423314.4 20924095.3 17570651.5 20451303.1 19025876.7 19596827 20497083.5 20240653.8 19151717 11243481 11665651.7 8565651.5 18703424.8 214.8365_26.5 C20123 Dibromoacetic acid;22-Dibromoacetic acid;DBAA M-H Unique NA 214.8365 26.5 3 214.8543_28.3 689571.3 3414513.7 1663871.2 1834385.8 0 2663703 485403.6 0 0 0 0 1924905.3 0 0 0 0 0 0 0 0 0 5380880.7 0 0 0 1748678.3 2196374.1 0 0 0 0 0 2092853.8 0 0 148076.7 0 0 2859141.3 0 0 0 0 0 0 5204716.9 0 0 1050625.1 6601740.3 2240525.6 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24177855.1 24622908.1 29563659.6 6299517.1 5932625.8 24309727.7 35308280.7 30687830.4 26908062.6 26363791.8 22108937.2 21593498.1 19660695.9 22382170.8 18551071.1 24552093.1 18711796.6 21252007 19701146 18624810.6 23528958.9 25898917.1 22765521 28901715.8 28556214.3 19741657.8 5690236.6 6384201.1 0 0 0 0 20934547 25149223 16971519.5 18423906.6 28924346.6 30414554.4 26578087 38675619.5 28876747.3 20582655.5 28874242.1 31301053.9 25964030.8 25917032.7 33691713.4 35789612.7 27066868.6 21421758.2 19398640.7 25913450.3 0 0 22753359.1 27607834.4 21364228 32478902.1 22499185.6 39215042.5 35806964.8 17289160.9 14070814.3 19940912 16199446.9 23646418.5 27507406.3 15707197.2 23405153.9 14219287.8 12436342.3 17475203.5 15825399.8 17502957.8 18469822.1 0 0 0 0 0 0 29910314.5 30905116.3 26693630 28905755 29226129.1 24767948.4 37187047.4 31044916.5 28840495.1 31557089.2 27525138.3 31104148.7 24051123.1 23533587 19774138 23107486.1 21903851.2 20810299.8 24600788.2 17742716.9 0 26112360.4 21232164.3 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12692866.5 7515221.6 8162203.1 5440107.2 5557939.8 12927410.5 4827583 6408756.2 7623209 7282044.7 13396654.3 6770795 11534485.1 7097558.4 7131831.4 8688885.5 5829566.2 5822737.4 12653805.2 12579006.8 3334965.8 9721719.7 7637284 7322737.8 14768661.8 5132404.6 3452752.3 3546751.7 3792877.6 5887478.5 4857973.5 6856611.8 11618754.2 5490691.4 4963133.1 5880834.4 7171024.6 2805410.4 7241760.7 8670236.1 7184794.4 12033433.3 10897541.1 31934613.9 39458461.9 15167511.2 13823776.5 7899464.2 7640032.2 6899189.2 7673527.7 8779923.9 12569637.8 9735875.7 4800842 8438086.6 8087377.8 7449186.1 4380236.1 9469791 4943486.3 8576485 9794642.7 5355311.9 11246445.7 8020277.4 7346982 13049038.8 13144855.5 7303324.4 7358778.7 11132416 6361423.6 12286854.3 8805989 8940637.3 8117201.3 3151623.7 5582527.9 3707633.4 4754801.6 14069144.3 3204844.8 8089645 13145059.3 7807029.9 5089249.1 5465981.7 6579430.6 5685985.4 9697063.6 10507071 30212573.9 29468232.9 10874210.9 10213464.5 5378559.9 7569624.6 9019952.4 8573143.6 12615588.7 7420506.3 7639346.2 7816379.1 8178935.2 9681649.8 6763354.7 6837717.4 5976597.1 6185950.5 5162978.3 9820585.4 4779236.8 7514920.4 5364987.7 8532218.1 10637415.1 8486392.9 12476879.2 7972097.2 7872643.8 6186441.2 6743200.1 6247178.7 5952719.5 8502233.7 8623752.5 6937188.3 5832656.3 7055838.5 2635425.6 6279851.4 5665488.7 9742776.2 6251683.4 9879739.6 7329417.8 13529263.9 18869229.6 16916616.5 18372147.2 39630419.7 28966919.9 13495634.4 6232783 15315425.3 0 5886735.3 6564840.7 4445878.4 6286034.9 10337882.5 6421966 3827348.4 16775500.7 4336471.1 6466399.2 6653356.6 3992102.5 6099036.4 5406444 2728114.1 6686356.3 5464221.9 6269093.5 4144770.9 15875548.2 8631656.4 6223117.4 7249779.2 9298435.6 6918560 7180244.6 6342872.6 4282582.2 6728569.4 7157173.1 11203480.6 10129264.6 5125526.7 19300395.7 6297452.5 8393121.7 12158986.5 8561870.8 15603617.4 14923059.5 8050291.6 3718272.7 17213311 11150024.9 33159820.4 33558574.1 12461340.5 11247522.7 6090385.1 10187339.4 0 6459353.4 6979863.4 5428006.6 5728390.6 5558478.1 12949546.9 8792877.4 3841933.5 9652454.3 5580658.3 4812503.4 8010410.8 5972493.6 3329097.9 3885182.3 11807634.4 11156249.9 12258273.5 12478390.2 14300383 13434279.4 7204301.5 10120832.2 4902871.7 18593993.4 8192721.9 15340929 2738822 3647914.3 1485505.1 5596164.1 7222871.4 8105103.8 7478606.9 4899684.5 6180234.6 5836445.7 12804174.4 9634742 8970083.1 30435196.9 12133638 214.9705_23.9 - - - - - 214.9705 23.9 4 214.9751_21.4 14448446.3 5655458.1 17768719.7 19265284.4 26829821.5 16505177.2 33032022.8 29167586.9 16896638.4 12553230.8 33639931.7 33327641.3 21399610.4 21604553.9 32300858.7 23424861.3 20275873.7 14469406.5 11290818.5 16387429.1 17655939.6 26275641.6 29599329.5 30643042.6 15878880 17397796 17682713.9 32231582.3 18045782.6 15033135.2 16581345.9 19133286 15109888.9 26112711.2 14119375.9 23935630.6 13274432.5 19182515.8 33104667.8 14887367.8 9490540.2 13517893 14203432.7 22082382.7 22923208.8 28736933.5 14465719.9 14143234 17010359.8 16185227.5 5018802.1 5308446.3 18613289.3 16535975.5 15447065.6 14239279.2 23226935.9 15121768.1 30648603 31066664.6 18096588.9 29966693 26060329.6 30193882.3 29657357.9 20288071.6 16591213.4 37290892.7 18369702.9 15384509.1 14760410.8 14042565.4 14873558.9 15361291.2 16287786.8 17422198.1 21225750.3 30975012.9 18093040.4 17575018.2 17808554.6 40477489.4 15213673.9 30255678.3 27170345.5 21130493.6 15273567.3 25410663.5 14732105.7 20360435.6 31427071.8 13714436.4 15044558.3 22659065.9 13820256.4 28167314.1 13188614.1 14487542.7 15104734.7 4656936 7618626 16847538.5 16022240.4 29984582.9 16530980.6 30019400.5 18812556.7 13909227.6 17685999.5 18806165.9 31890319.7 29279605.6 19287408 23498388.8 20064647.8 19263769.2 17557531.4 32372631.5 23130917.2 14331592 25602902.9 20528728.6 14137148.5 17257827.9 13904745.5 13845309.4 12257595.7 24556041.4 32753576.9 27812988 25308089.9 12333934.1 14797560.5 14156841.2 13024875 28466846.1 28985327.4 6979413.4 22444639 24876482.7 28037187.6 13050416.6 27360234.3 21881212 17262936.4 35208475.7 21399226.4 24056468.4 6926247 6816805 16947002 9619179.2 28322317.7 28506027.4 23067874.6 21192474.8 16924632 31545501.9 15319361 17176268.1 14947078.8 16153872.4 23437069.9 17212700.2 16386578.8 14721471.5 15274725 12371935.8 29491188.7 39524102.6 28329465.4 20178863.4 26641364.1 19790795.1 12147407.1 18927745 16073436.6 28820569.1 15788763.8 16255772.8 16236839.8 19518873 21092462.3 18452099.5 24323573.6 14166012.8 37245542.5 14073188.1 38980110.8 16080084 16014386.5 21700587.8 13085411.8 14238517.1 17336938.6 32624173.1 21267959.4 14646594.2 7324454.3 4797574.6 12834038.7 15014020.2 17056318.6 25544585.9 31898517 29648770.2 34613170.2 29803662.9 34612673.6 16234091.9 16076030.9 24297214.4 13915637.3 21384156.3 17624778.9 32035146.2 19046317.5 25836432.1 15800502.4 20960284.7 16590701.4 20617456.2 19012285 17769278.6 20301009 21349334 31131387.4 33172064.9 30884782.7 20425075.2 17681377.8 11313133 17109499.1 17910664 8436242.8 14319365.8 15173829.6 33103551.3 13508300.4 14790556.2 24459476.6 15379647.4 20421431 13814306.7 13704959.9 6837730.6 11949950.8 214.9751_21.4 C14514 Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate M-H2O-H Unique NA 214.9751 21.4 4 215.002_34.6 12007730.6 12334746.6 8748687.1 7768671 0 1748140.2 1598488.4 0 3108827 0 0 0 0 0 0 0 0 0 0 0 0 1641449.2 2434088.8 0 0 7633125.8 9720415.4 0 3064601.5 0 0 0 0 0 1249082.6 0 0 0 0 0 1333841.3 0 0 0 0 3173472.6 2094515.3 0 6975816.9 6059643.9 16238454.5 9693218.2 5105261.2 5205424.5 2669800.6 2377886.8 0 0 0 0 0 0 2343469 2525905.4 0 0 2577093.6 0 0 0 2552585.7 0 0 0 5142614.9 5237836.8 0 0 0 0 17108516.6 0 0 0 0 3206847 2803539.2 0 2584434.9 0 0 20944981.3 0 0 0 0 0 6789301.5 6000284.2 10628225 15160470 6891314.3 7654134.7 0 0 0 0 0 0 0 0 1871088.4 0 3079907.2 0 0 1286954.9 0 0 4095007.5 0 0 0 6759004.6 0 0 5640026.6 0 0 0 0 0 0 3003518.9 0 0 0 0 3369699.5 0 122170.3 0 791888.9 0 0 0 9330363.9 8936020.1 14419336.8 14384653.2 6543037.5 6779136 0 0 0 0 0 117335.9 0 0 0 0 0 0 0 0 0 0 5698489 0 0 817852 0 7085917.6 7327552.3 0 0 2110181.9 0 2003689.6 2783301.7 0 0 0 927444.5 0 6507320.1 1720828.4 0 0 3010932.4 0 0 0 5812928.5 0 12590475.7 8149919.5 17386275.7 14271308.1 6459673.4 6428828.7 0 0 0 0 0 0 0 0 4763136.1 4399697.2 0 0 288073.2 0 0 0 0 0 0 0 5700520.4 6134620 1427337.3 0 0 564491.3 0 0 0 0 1753521 0 0 0 0 0 1037273.3 0 0 0 0 6284068.9 6521529.9 15367645 13459169.4 215.002_34.6 C16757;C16758;C19349 (Z)-Ajoene;(E)-Ajoene;14-Bis(chloromethoxymethyl)benzene M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=IXELFRRANAOWSF-ALCCZGGFNA-N;NA;NA 215.002 34.6 4;4;4 215.0129_23.8 6922478.4 3499468.8 0 6676775.6 0 6632366 19599330 4995089.7 8741966 11508942.7 8771817.5 0 9231858.1 0 10360628.9 8851793.2 13792220.1 7569325.1 5783938.1 2697342.3 7248355.5 7257669 8643051.4 7587823.6 3377865.4 0 0 11635238.9 3429040.4 3967919.1 5422926.6 0 5151343.8 0 6376158.9 4020080.6 0 1449146.7 4489040.3 3749439 3579548.5 7404788.8 4290795.1 5929175.8 9990514.7 7329730.2 3561216 4303516.9 0 3042452.3 0 0 8076823.7 8264055.5 4593787 4566142.7 8555361.5 6295578.4 7289847.9 9754488.5 0 5083481.7 5197208.8 9055916.4 6993329.2 6792958.2 5096908.3 3500678.8 4813892.6 0 4710576.2 28299570.9 5982079.8 6861938.8 6622615.7 8814980.4 5281470.1 8347172.8 5449865.4 6770788.7 7442432.8 10333838.9 5078564.3 7780562.4 7273082.8 5894721.2 4687134 0 5439029.5 7659934.2 8159115 4780211.4 6476485.5 6541848.7 3628661.7 7913859.5 4995686.5 4020212.7 5563297.4 4032906.4 2540110.5 2942689 3506239 13397172.2 4219087.4 8635533.8 5002308.4 1518039.2 1134947.7 6119290.8 7254650.2 10622417.4 3403902.7 9713065.8 0 8411782.4 8082221.8 6674037.3 10559458.6 4305562.9 9049150.7 8766758.8 1337011.4 3312302.9 6845691.9 6657656.1 7031252.6 8313139.6 12713906.8 6820040.8 7196871.8 5790513.5 4520673.3 3669815.6 0 12243974.3 5663291.8 3990351.5 8154732.7 9270964.9 11303490.9 4259858.9 9103326.4 6653146.6 0 11346444.2 10556184.4 10576931.5 0 5009806.4 0 4556830.8 7548778.6 4790073.8 5332875.5 1282213 8514603.2 15154603.9 5794975.6 3148065 5987688.3 0 2819606.1 0 0 4417696.7 0 0 4824937.9 11643351.2 13366743.3 10589909 6390385 10284197.7 2444448.4 0 1661260.6 10981449.9 5837224.6 10690486.1 0 0 8043996.8 3475436.8 7683760 5423634.9 12566652.6 5442047.7 8391424.4 6464186.2 5450051.1 9207286.7 6954642.9 4572412 8917234.2 0 7289750.1 979458.1 0 5176789.6 8318870.4 6314668.3 4127555.3 5267720.4 9681374 9505492.7 9611004.7 9853921.1 10697033.9 4513760.1 6259052.5 11579021.2 8087581.5 3477188.5 5285010.5 9270425 7083087.1 14156296.8 5531712 210181.2 9343075.4 4191497.6 7718759.7 9964564.5 6270736.6 4667846 14841893.1 11491393.3 12013598.1 8400402.1 5023435.7 6339670.9 4262094.6 6757760.9 7666079.1 4293347.9 5688953.4 9222875.5 75377.2 0 6190147.6 3654286.9 6273390.8 4226003.5 4339290.8 1936836.1 0 215.0129_23.8 C03089 5-Methylthio-D-ribose;S-Methyl-5-thio-D-ribose M+Cl Unique InChIKey=OLVVOVIFTBSBBH-KVTDHHQDSA-N 215.0129 23.8 4 215.0225_294.7 1761577.8 1901732.9 2071480.3 619611.3 988714.1 718206.2 1253195.4 1814780.4 1025645.8 826153.2 1467935 672179.4 803425.3 1846492.5 2108725.3 705536.1 805565.8 904411 679339.9 419547.7 631966.3 768065.2 2024798.7 723244 772619.1 1716037.9 2142742.1 1178020.7 2092199.8 986640.9 873064 1580321.4 492265.8 656615.9 0 1043973 387534.6 290071.1 1257187.2 1671249.8 605108 1605939.2 1741429.4 1126252.1 770219.6 1388033.4 959479.2 623904.5 909160 845168 1974415.2 2216285.6 2073361 1860682.5 511454.5 1143881.8 2514454.8 992731.6 1051797.2 1924341.4 881296.1 211187 2104571.6 613681.8 1512351 1125823.6 2283595.7 1490795.6 1113377.2 816451.1 546912.2 841879.3 1260876.9 1209586.8 671023.2 837676.2 1211388.8 1254565 886158.1 442806.1 777941.2 664584.4 486339 761720.2 1137786.8 908495.8 708204.8 1168154.5 1020454.4 1150736.3 772036 1001887.7 1046222.3 912125.2 808649.8 840192.4 651625.5 840897.7 675075.2 1813442 966073.7 984743.3 1063637.7 966597 837389.2 929272.1 814316.1 817722 774833.7 718336.4 853331.4 768771.4 893666.5 894141.7 1129642.8 989450.3 837362.1 779153.7 817432.2 848578.7 994145.7 666187.3 907449.7 1527493.6 873198.2 692418.1 1812259.5 1542236 1280421.5 1089190.7 792072.1 707485 864316.4 810557.4 886749.2 831613.3 864976.7 3552997.7 954948.5 1259453.5 1009705.6 1304711.3 1178467.4 1204987.4 912641 839029.3 1036629 793849 1739469.6 1136454.4 984286.7 889488.1 1716671.3 910482.4 2116698.1 927935.7 770678.1 849820.4 905374.4 715454.4 1652981.4 881378.1 767157.2 700672.8 639045.2 1892048.7 606656.8 577398.5 693867.3 929739.5 618574.1 852522.7 615003.1 686255.2 1268044.6 1901758.9 483142.1 576954.6 681878.7 671200.6 635290 1803742.9 1180909.6 568863.9 751912.2 876929.4 1357052 727803.2 885764.9 558983.1 1066088.6 1690178.1 1492615.8 2001594.1 1476460.6 722574.6 2579756.9 3162166.9 2019708.3 639463.4 1041960.3 712948 1431306.4 1458272.8 752909.8 644899.4 589261.7 610278.1 951222.3 649385.5 2816823.5 501864.6 1890366.1 1997698.1 1992552.6 1281204.5 1359007 1035612.9 1271777.8 745089.9 2185269.5 729843.7 570710.6 719136.2 467040.5 572503.3 678794.4 700916.8 659279 1513276 1274828.8 694314.7 1335846.7 1128172.3 3240869.5 703307.6 858450 1145433.8 1294176.8 676584.5 1610559.2 654566.4 1217810.6 1605997.8 1003190.8 1141655.7 668474.1 215.0225_294.7 C19468 Nithiazide M-H Unique NA 215.0225 294.7 3 215.0226_187.1 1536709.2 1415624.9 1797229.4 1804888.8 1316893.3 1041495.5 1150058.8 1776644.7 822735.5 1290367.7 1607320.8 1963825.1 1175853.5 1414225 1204828.1 1677111.8 747873.1 1906302.7 1471649.1 1771764.7 1236732.2 1382455.5 1428353.8 673834.9 1546052.3 1703491.3 1649731.7 1577970.9 1412395.7 1112220.8 1614631.8 1054202.9 1921686.4 2013966.6 2046476.5 1709640.6 1104028.4 641233.8 1420873.8 2097790.2 1313850.1 2207140.8 798561.7 702212.1 2447889.9 1262799.6 1430383.9 1286374.2 1266796.1 1898155.2 1884744.3 1995532.8 1176917.1 1109714.6 1336136 1608457.6 2109488.2 1514041.8 1774547 1554051.7 1014742.3 1004444.2 1610665.3 928212.8 1725582.9 1516013 1407869.2 1818873.7 708544.2 1382619.3 1847852.6 1256467.6 1894687 685249.8 968841.3 1004766 1543560.8 1684512.5 1670602.4 1088182 2158579.9 860570.3 1268583.6 1483669.4 1273156.9 1748590.8 718436.8 2007041.6 668644.2 2494541.9 978004.4 1582198.4 1142283.6 2063443.9 1872465.3 1334302.4 1865784.9 1395396.3 1365142.6 2074726.5 1644469.4 1246379.4 732223.3 1740853 1653202.8 1276913.3 298494.9 1111573 1837106.4 1854219.3 1243940.8 740124 1515789.3 952948 1180942.3 1855904.1 1588936.4 1782086.8 1720031.3 1906500.2 1331756.1 2046398.7 1861725.6 728812.1 826284.7 1381718.5 1938230.1 1576571.8 1006565.3 1917367.8 1316925.5 1502291.1 1326806.9 709426 1731539.4 607253.9 1338025 1913741.4 1240369.3 1117557.6 1962267.8 1423224.7 1829600.5 1828953.6 1787950.7 1317140.1 1808618.1 1643237.8 1874491.6 1772409.2 1841874.7 791409.4 1805824.2 2340085.6 1612045.5 1719163.2 1915833.4 1545020.6 1357764.2 1073780.1 1689234.2 1217732.8 1380476.1 1850558.4 1598200.2 1641421 1572546.5 1255694.7 1522490.2 1762170.5 888848.8 1072276.4 1665087.6 1625355.6 1361554.1 1126084.5 1996908.2 1681880.2 1832437.7 1337313.4 1253742 1077898.4 1331717.6 1563058.7 1593472.5 1936318.6 748277 1380135.4 1326654 1724249.8 1079437.5 2245261.3 408855.9 2030437.7 1575230.1 0 1995577.8 1754068.8 1291295.9 692136.3 918205.6 512360 1402078 1861436.3 1041239.4 1650544.7 755856.5 1452879.1 999189.3 1953121.1 2060698 2166398.4 1435876.6 1425055.4 1701301.3 1840870 1359887.6 1171203.7 1192882.6 1773938.6 1782087.5 1012838.5 1177023.6 641517.5 1882156.7 1431228.9 1754730.1 2188268.8 1682121.5 1432160.7 2027202.9 1776274.7 1985145.4 1049949.6 1754017.5 2005360.4 890339.4 1009897.9 2179761.4 1350209.3 1215340.8 1342477.8 1989809.5 1928421.3 1941556 1744353.8 1788631 215.0226_187.1 C19468 Nithiazide M-H Unique NA 215.0226 187.1 3 215.028_20.7 0 0 0 557801.7 2556060.4 872627 3307269.8 5031183.7 2200092.5 0 629395.4 1808290.5 1406218.3 2371786.2 4410818.1 1087097.3 0 0 0 0 0 1326419.2 4961852.3 1445615.6 0 1350036.9 3428245.9 1805204.6 552602.1 3421520.2 1401353.6 2147698.3 0 990302.3 5274362.8 0 0 744790.8 0 0 622564.2 0 5328061.9 407727 997185.4 0 428497.6 307137 0 0 0 0 2999513.9 2877134.2 1092255.2 0 1576440.4 1078306.9 1905180 1071523.2 0 1905617.3 1623136.8 2610288.3 1993551.6 2047776.7 9892632.7 2719835.4 2610592 1942398 693920.2 0 910098.8 0 2192265.2 2101866.6 904600.3 2128046.7 0 4076246.5 1987585.4 2366810.5 1053056 1858687.8 1305203.3 1340332.6 424783.2 0 0 1012793.9 775362.7 481242.1 724526.2 1566731.7 417329.9 0 823467.9 0 2153046 5365000.1 0 0 0 3637680 0 0 1335464.4 0 0 1378040 1887285.4 3716723.9 0 2504550.6 2272456.8 0 0 4872125.8 1414532.6 0 4299147.4 0 0 82563.2 0 0 0 1806387 0 1078953 417115.1 6124004 0 352344.3 204581 1268214.4 1844046.7 0 0 1143863.9 1492653.4 792967.7 1870440 0 243703.3 0 0 0 0 0 0 355282.7 1578267 0 874136.5 1889560.2 1266306.2 0 527929 0 0 0 0 0 0 0 0 0 0 0 0 0 514682.8 0 0 0 0 1008934.7 0 925551.2 0 1952314.4 1441702.5 0 5772132.4 0 6096946.8 2184597.1 0 3368804.7 0 0 2207265.7 0 0 0 1593667 1792410.9 1026846.7 2497913.4 1406119.3 1172829 0 0 54269.2 360932.2 1548978.3 0 0 471510.1 908321.9 3226654.1 0 2167211.4 1200161.6 0 1730777.7 0 589247.4 240153.2 371770.4 0 0 0 0 0 0 3360829.5 0 0 0 0 5452707.4 0 0 0 2333274.3 4973497.6 2283663.2 0 0 0 4048118.1 0 0 0 0 215.028_20.7 C06712;C18299 Fluoren-9-one;9-Fluorenone;4-Aminoanhydrochlortetracycline;4-Aminoanhydro-7-chlorotetracycline M+Cl;M-2H Multiple NA;NA 215.028 20.7 4;4 215.0328_25.1 1862083351 801447151.2 2108879314 2139345060 2973193321 2039028090 3771495577 3271906193 2039456188 1680432833 3836389444 3537504548 2621795820 2662481646 3675060754 2899354969 2482529577 1818067560 1546108960 2053123416 2038491712 2937630441 3564389175 3552490753 1992209628 2101416778 2117185615 3597148793 2357846925 1943713025 2282524714 2353796371 1839050006 2985875221 1659602618 2955820847 1733291561 2265090138 3733799295 1977863529 1396476124 1789899842 1744633258 2635904684 2745100361 3248609309 1851095644 1811082728 2051239442 1945633508 790445693.7 880323943.8 2229932362 1964806917 1998474714 1977137723 2848273876 1992254749 3496064215 3472336319 2217554798 3636703443 3289045124 3615687230 3469221273 2367052859 2065406960 4133431648 2142974395 1927441787 1997217344 1763188366 1875807225 2000730783 1944303997 2022478787 2494342220 3332375748 2216760321 2068184163 2219167514 4172784750 1887049504 3491678753 3346881296 2581285750 1917048457 2904286527 1911011204 2530035572 3369460689 1792826198 1799052316 2550786486 1735901964 3086125003 1673199024 1806151812 1760768464 763048462.3 1127260610 1966455601 1966437299 3269369006 1986507699 3212729193 2169206265 1741164996 2064857929 2154784275 3246849622 3234034320 2369980047 2866434465 2263907273 2308562975 2193914382 3744516752 2729526591 1855700861 3097256620 2409718270 1917002178 2136121959 1900664038 1731910263 1461065661 3001239438 3839412225 3265129748 3035964914 1770747457 1898376139 1791622706 1792946529 3113930272 3474399815 946881012.9 2677000825 2607259329 3324507071 1671865351 3173874032 2757928251 2220404851 3772212587 2710393149 2955334893 1276209630 891739316.8 2119142779 1312493698 3333044124 2935378565 2373218411 2576485794 1930542750 3685528693 2002587167 2056794315 1797377661 2032000810 2776832702 1855329025 1861048957 1511190063 1778999719 1898840893 3191575759 4266847128 3498393760 2580168703 3109481713 2442825867 1579316966 3056301654 2040722153 3365503463 1921869011 2367037640 2157243130 2073857939 2580620459 2200717746 2931739191 1910390904 3988503122 1873152743 4111421150 1880935974 2179380760 3189254349 1747818651 1936998975 2194341832 3121594714 2559795298 1714015712 1048445347 880071583.6 2093175943 2067618897 2151066841 3469380705 3543849205 3233833249 3811778831 3579853899 3688710952 2045782379 2196685088 2876468950 1903619302 3045006727 2133512046 3575119418 2204142697 2932305004 1907788189 2412120398 1889253606 2297702277 2258027274 2177963212 2329647081 2369554726 3372814315 3767312150 3465570664 2451203874 2109467514 1398415658 2145903667 2258462911 997363334.3 1756000156 1790633300 3541504125 1723689320 1844121326 2667488486 1863937551 2438902793 2052015980 2012017596 867595083.5 1512343136 215.0328_25.1 C01494 Ferulate;Ferulic acid;4-Hydroxy-3-methoxycinnamic acid;3-Methoxy-4-hydroxy-trans-cinnamate;4-Hydroxy-3-methoxycinnamate M+Na-2H Unique InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N 215.0328 25.1 1 215.055_20.2 0 3785115 2829435.1 2080546.3 8304320.2 921562.9 803998.1 5267301.5 5109558.1 14331550.9 5921761.1 5763404.9 2308054.7 2031187.1 6864168.7 2589918.4 3928899.2 4419556 7185684.3 3343287.9 7775031.6 3949086.4 2246207.9 3725029.4 0 1580912.3 1410750.5 6894882.1 2603755.1 5071338.3 3404340.5 6019577.4 3066850.7 8240313.4 815421.4 2269048.9 3331684.8 1152454.3 5153050.1 5790987.8 0 734327.4 3613374.8 3283919.9 9683567 2295236.4 2381848.5 3127752.7 3938030.2 2923185 5782154.3 5500004.7 2651437.4 3787091.1 3900922.2 0 2435779.1 2923981.4 4927717.2 5684875 0 0 633728.8 4888903.4 1878379.1 6090544 0 0 5472662.1 9839000.2 5731215 2432141.2 83761.2 6707536.6 6428604.2 6063351.2 6130011.1 9973786.8 3239227.8 5266251.3 4588981.5 10436060.7 3380335.8 4152560.2 4178646.5 4464748.3 4795216.3 7120480.4 2043911.4 0 7900089.7 4615701.6 778909.9 6067186.8 4454016.2 3866436.2 3996359.8 0 3361166.3 3894366.2 5850514.8 1562779.6 3720086 2029447.2 5021943.9 4374113.8 7357533.9 2310639.1 5957720.6 6894275.5 0 5719630.9 6634074.7 401646.3 9856570.8 5085199 2771386.1 7252515.4 1164993.1 594997.1 2672879.6 2955816.7 3080874.5 3481064.9 4992920.6 6020095.4 1557061.7 5248708.8 5167481.2 4018653.5 4359541.6 3272684.4 0 496569 1715201.2 7959416.1 836598.1 278032.5 2157406.5 4129132.1 1423930 6361534.3 6161674.2 2504126.3 4910121.9 9132323.7 4112219 8458007.6 10812695.8 3288611 7373225.5 1087110.5 7656728.4 1057455.2 3256957.5 376280.1 58378.1 3117359.3 1671969.6 38849.4 1263516 1671361.3 4955296 7118526.1 2106035.4 3745651.4 0 0 3671381.8 217013.4 2983946.1 2034593.9 0 5301638.6 0 7507911.5 4396273.6 4985264.8 7198128.6 1713491.2 3414766.3 0 2852311 7621821 6793754.6 2064535.9 6162926 6246856.8 8915386.1 6627460.4 7072402.8 0 5195767.4 5316595.7 7188754.4 8062270.3 4920880.5 4491146.1 4841794.3 5288118.8 2518649.2 2837946 1033049.4 7498620.1 4260060 5090292 7206598.5 7173268.2 3759296.8 2588496.5 5189609.1 5199153 393796.2 3530960.9 3395826.4 6792631.3 6930753.1 7105345.2 3656140.7 4706212.8 8148938 6393230 3548729.6 3941004.7 5581339.7 5350480 9914731.5 5428382.5 9583498.6 4261986.5 8252828.9 3038097.2 256317.2 2404941 252675.3 1421691.2 1965223.7 0 1549660.7 1552325.6 564876.3 1441499 7809545 406002.8 481888.7 4011417.3 2733094.6 215.055_20.2 C20582 cis-(Homo)3-aconitate M-H Unique NA 215.055 20.2 3 215.0674_31.7 0 41087058.3 41972123.3 44347789.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53475269.4 55151988.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33271992.2 30878141.6 49682228.2 67037993 37964833.2 41117520.2 5430843.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24420495.8 27967559.8 0 0 0 0 0 0 5242992.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38948111.3 52055927.7 45725047 59319363.7 45475847.9 45878839.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48694961.6 0 0 0 0 0 0 0 0 0 0 0 0 0 3532600.2 0 0 0 0 0 0 0 0 32755645.4 44659488.6 51913174.9 48601443.8 38608856.2 17264061.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49487332.2 26964863.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35738100.5 18958252.8 56500161.9 55907768 34094597.6 48329264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51996951.5 52385359.9 0 0 0 0 0 0 0 0 0 0 1793371.9 0 0 0 3628989.6 0 0 0 0 36587017.4 37472240 44845427.4 0 215.0674_31.7 C17359 8-Hydroxyalanylclavam M-H Unique NA 215.0674 31.7 3 215.0906_24.1 16084213.3 6857132.2 20043493.9 21454162.9 29232494.7 19281173.9 37105459.4 30806956.5 19909348.6 12667278.3 38291194.4 33329918.5 24621070.7 25457258.9 35083367.3 26718390.5 21090183 15959918.1 13630677.9 19210209.7 17634374.7 29797723.4 34217326 33813694.7 17084536.9 18000988.7 19008661.9 34052763.6 19855756.1 17688973.5 19347800.3 21585350.9 17332715.3 25531144.5 24593753.1 26377381.9 14255423 20777068.5 36694212.9 16429921.7 12411013.8 16775664.8 14067687.7 24252216.5 25810464.8 31834751.1 16792568.4 15005246.7 22069492.6 18362067.4 5993501.2 6154503.3 20684284.3 18094956.4 16620044.9 17792259.5 26003852 15248694.5 31796336.3 32705523.9 19889255.8 34129434.3 30225689.6 33333594 33052053.9 21935290.9 16508889.7 37874516.2 20219520.1 17653257.7 18078519.4 16597342.6 14839714.6 17270139.8 18492899.2 20429785.9 24899780 34651985.5 20602452.7 20266518.1 20528549.7 43958332.6 18368652.6 33583275.8 31923471.4 24673748.5 17628061.9 27355639.5 16090058.3 23581912.2 32728515.6 16474387.9 16384472.4 25878090.1 14947465.1 30523010.1 15274949.8 15220418 17402912.4 6964121.9 7616095.5 17786712.9 14177967.4 32159780.9 16694291 31227804.4 18750829 15166148.8 18572364.6 18813188.6 32876788.2 31657962.4 19303852.2 28041115.5 17355184 21267059 16312616.8 34669839 25130683.6 15528321 28533698 21473784.6 15358719 17266662.4 16426694.8 15562299.3 17999795.4 27373542.5 36072597 29414995 27375957.7 14411989 16663423.1 15295679 13329433.3 31023668.2 32169224.2 9825946.9 24854368.6 28038363.5 32678539 14868980.5 33195537.3 26598163.6 19761173.6 42589228 25706426.5 28466669.4 10097109.3 7609457.3 17692664 12253643.6 32205479.8 25610253 36361266.4 24626950.3 17982799 35023452 17662783.6 17274267.3 17531323.2 19174489.3 26541239.6 16914912.1 16606365.2 21489197.1 15282541.4 16441221.2 30466419.1 38727902.6 30378399.6 22740835.1 29186145.5 18039239.4 14212624.3 26139167.7 17840966 32802395.2 15750392.2 22474987 14989179.2 19703224.3 23689669.8 20007072.8 25808186.4 15777035.2 40866335.9 16920068.1 39597141.1 17278190.7 19189817.4 28328249.8 14034749 14757409.3 20614740.7 32572099.6 28251509 25110063.9 8226446.3 7859995.7 18671008.5 13741018.5 18092738.4 29488428.5 34458815.3 32818799.1 37820634 33930212.6 36471210 18406986.5 19896941.4 27670065.8 15400060.5 26533430.7 20577533.8 35532984.4 21812023.9 28654292.4 17394629.9 23129552.6 18288187.9 20908929.1 19511617.3 21803989.4 23859070.6 25052040.1 33675843.6 35868750.1 34393602.6 22388886.7 19876482.9 11151573.7 20111301.6 21032622 12218109.6 16496387 17463500.7 34620444.8 16328173 16997599.4 26470712 15867050.6 23113695.4 16442846.3 16722844.1 6461252.5 12104038.5 215.0906_24.1 - - - - - 215.0906 24.1 4 215.1111_81.3 0 0 0 0 182006 400090.9 0 0 114391 0 0 0 0 0 0 0 0 0 195843.3 368059.7 0 453001.8 0 0 0 0 0 0 500247.7 0 0 0 423847.2 0 195501.6 0 0 0 0 393368.5 0 330433.4 0 277870.8 418043.4 0 182881.7 0 0 0 0 0 0 0 0 0 0 307561.2 0 0 0 0 0 0 0 318079 0 0 0 364453.6 176767.9 374938.1 0 283889.5 0 0 423642.4 219050.4 0 0 0 0 436020.8 0 670221.1 0 275290.8 0 0 587600.6 0 0 0 0 0 0 203539.7 0 0 62357.3 0 0 0 0 0 0 359333.5 0 295239.7 313005.8 0 0 0 0 0 0 483781.1 0 0 268188.5 0 211509.1 0 0 0 0 0 0 0 0 0 717110.8 397762.7 0 0 645887.1 0 0 244990.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667010 0 0 0 0 0 0 296216.9 0 0 0 642612.1 0 194120.3 187634.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217175.5 0 178213.2 224437 0 0 0 0 296345.8 0 0 0 0 0 0 274144.7 0 0 0 0 0 224242.2 0 0 0 0 0 393857.1 0 0 0 0 0 0 0 0 0 464920.2 0 0 0 0 0 0 0 0 359859.4 214929.7 0 0 0 0 0 0 236967.7 0 0 0 0 0 0 0 0 215.1111_81.3 C07777 Buclizine M-2H Unique InChIKey=MOYGZHXDRJNJEP-UHFFFAOYSA-N 215.1111 81.3 4 215.1289_90.7 1378635.9 946923.2 1129994.4 1010861.2 828506.4 1518178.5 1306176.6 1093678.5 1138166.1 3679342.6 2059415.4 830950.7 988067.7 579635.9 851359.5 684345.8 831393.8 1856650.4 2697709.8 1382327.2 2024724.1 1842038.2 1090113.2 727271.1 1211485.5 731116.6 706728.6 2200341.8 2549143.1 2761035.9 1693871.1 957764.8 1822417.9 1176236.3 842281.6 1928457.9 1651634.9 906000.1 702492.2 2199633.9 1458085.1 1103085.3 1755610.2 1118708.2 2695093.1 1054344.5 720014.2 1198783.2 879757 1120529.5 838997.5 656281.6 864750.4 859532.8 2996634.3 1455507.9 1778484.8 2237755.9 1526718.8 1246290.5 1993060.1 2449667.2 1302233.7 1905379.9 1874598.5 2023470.4 912742.8 1041824.4 1979485.4 2900095.8 1561432.9 1934516.3 598105.9 1343958.8 693016.6 859341.2 2028749.7 1575548.4 1401061.3 1312324.7 1022783.1 1118596 1822918 1716327 1683886.4 322178.6 2253598.5 1356182.7 1631599 1362641.3 420447.8 841956 756487.8 326032.4 678108.2 2251271.5 2197451.1 396762.9 619914.1 608598.7 830610.4 850896.1 635881.4 1522634.3 2202054 832800.8 2469436.9 1708898.8 2223087.7 2329856.7 1852452 2275421.9 1888789.6 1595549.6 3546523.1 2190514.5 1857862.2 850121.6 1764319.5 1046914.1 702252.2 1296217 848398.5 676432.7 2344810.9 1997129.7 917902.8 876272 1002775.2 1151645 325747.2 1973074.2 1171761.4 961001.8 1131113.4 879338.9 1096326.6 1074536.3 952929.2 1244364.3 613466 1805953 1191489.2 478549.7 1570129.3 1795980 1735550.2 1739618 830394.8 1103128.4 805022.6 761974.1 711323.7 210883.8 3228330.1 638558.5 1218741.4 1632299.5 355060.4 1870966.7 1452910.3 1213088.8 1382005.9 1445622 2137998.4 1970745.6 1946842.6 1872561.8 2069106.3 760679.7 1471141 1331076.8 1076016.7 605032.8 1067776.3 913786.6 1562455.8 1153924.5 2386387.8 2092273.4 2385018.8 828183.3 707788.5 1266181.6 1494784.4 1484135.5 1090813.2 401164.6 0 1495283.9 1546899.3 980725.2 2161245.1 1585733 2043731.6 655789.1 2445138.5 1579503 726321.8 449474.7 577698.1 1174742.3 1915086.8 2523235.7 913313.1 1179994.9 1493711.7 1690199.5 1137460.9 2206119.8 2254559 1583612.4 2305219.6 1256171.3 570817.8 1424473.2 2599666.6 1792301.7 1855312 1446351.5 1963234.1 2262336.2 678693.1 640566.8 2724840.5 1600687.3 2464915.1 1415767.7 878448.1 976473.8 1581001.4 2276120.2 1599447.5 650268.3 413796.1 1742252.9 807887.8 579141.4 1439076.1 1510398.9 374665.3 999371.8 1285357.1 673700.6 876295.8 356855.7 1131585.7 215.1289_90.7 C02304;C02454;C14402;C17926;C19499 Phenylhydrazine;Hydrazinobenzene;Phenyldiazane;Phenylenediamine;m-Phenylenediamine;Diaminobenzene;m-Diaminobenzene;Benzenediamine;13-Benzenediamine;meta-Phenylenediamine;12-Diaminobenzene;o-Phenylenediamine;2-Phenylene diamine;2-Pyridinemethanamine;para-Phenylenediamine;14-Benzenediamine 2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 215.1289 90.7 4;4;4;4;4 215.1652_83.4 3654766 4691618.9 5101395.1 6238014 4000767.2 7931438 4409042.5 5087495.8 6121495.3 20081327.4 7098623.7 4095476.1 4243520.2 3114183.4 4685550.8 4939769.3 3674590.4 5415767.9 8258232.2 7308303.1 9489501.3 10747101.4 4059016.2 4563010.7 6823376.4 5467745 5690191.9 7681307.3 11245379.3 8560064.4 4359864.7 6886682.3 6324390.4 4885712.6 4137340.2 4239008.8 8102179.2 6152669.3 5246034.7 6343963 3055767.6 6191094.7 14417341 6870458.6 11212104 6216693.7 5305683.4 5020232.3 5362218.2 4921309.4 5432798.1 5125521 6010821.9 6013447.6 11237047.9 4529695.9 5572456.7 8517494.3 3899395.6 3529073.9 7022295.6 6600096.3 3591004.6 5191155.7 4893622.7 12308794.7 4023935.5 4278393.8 4367272.1 13244198.2 8942882.6 12895497.6 7889328 12528200.8 5611143.2 5829332.9 3243477.8 6757031.7 5106041.9 6810243.6 5331810.2 6099379.5 4757968.3 3743109.8 5608030.9 3936325.6 5874563.3 2085965.4 7406727.8 9021483.2 3723058.6 3942861 4223080.6 5911298.7 4509340.2 6740304.8 15262665.8 5155181.6 5008741.1 4943042.2 4341817.9 4639904.5 4442906.4 5129002.4 8350968.6 3649043.2 9898450.5 6686491.6 10080780.9 6409176.4 5305674.9 5533158.8 12160188.6 5402238.4 12270796.1 5015250.4 12694748.3 4494262.3 8433597.6 6670395.1 2324059.7 9523618 5263496.8 4515810.4 6393151.5 13128849.8 5321454.6 5245658.4 5457549.9 4205496.7 4771002 9605266.2 9140771 8578956.4 5143525.7 4872963.1 4523564 2597371.7 5034196.4 5534929.9 5500229.5 12016774.3 3150331.3 2732156.1 8699998 8336184.7 5979307.3 5511753.9 4264021 3959514.4 4826532.2 3692608.3 4033167.3 1621871.8 5417380.6 4162204.1 5923981.5 3421347.6 3317016.2 7063537.4 7253670.8 5270396.4 5747955.5 7053692.6 9285332.2 9284969.4 7316532.2 4762673.3 10964208 5406350.9 4483336.4 9318966.1 3577263.4 4398601.4 3715199.9 6160173.2 7484961 4176441.5 13970563.9 6911997 17377188.3 4827685.3 4358747.1 9994820.1 9056268.7 6989863.9 5350624.9 7385038.3 4038106.2 7216964.6 4870481.9 5455277.4 7603082.1 10410214.1 9616477.6 4680436.5 6101561.7 3788892.6 4252042.7 4138888.5 4167432.1 4084384.9 10996985 11434618.4 4417540.2 9632967.9 9917043 3856902.2 5126085 5341051.5 5248598.7 6446450.3 6300111.4 6272456.6 4404349.1 2527084.4 13697309.3 5594735.4 7004249.9 5288813.9 7130757.7 9995560.2 4663255.6 3852498 9048926.6 12437510.3 8251266.9 4036391.7 5871716.4 5093173.5 7634619.5 7470812.7 5325070.1 8860429.2 2216247.1 4376946.6 2287541.1 8988123.2 9568157.2 6797873.2 1848309.9 11045270.1 5279627.6 4410191.3 4049605.6 4220052.6 3484931.2 215.1652_83.4 C08317 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid M-H Unique InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N 215.1652 83.4 2 215.8444_243.3 0 0 902655.3 1143247 689052.6 644900.3 872159 392894.1 836393.1 962280.9 656401.8 1123140.8 687814.4 491443.9 870571.1 2765440 1689851.4 698241 1465625.1 926281.7 1183674.4 613567.6 1201566.8 1576235.9 1125423.9 1778618.8 1385443 1859577.5 663753.8 1236382.2 1020570.6 628044 1477588.3 847642.4 610397.9 1076047.4 1276494.1 700080.6 2037994.2 1836870 0 1198457.9 845719.8 665293.9 1019830.1 788001.8 1110643.9 2381213.3 674265.7 1281829.5 793630 1992097.2 81798.3 1005038 1119371.4 1052973.3 1029046.1 972309 2162543.2 889778.2 551492.4 1124795.9 670273.3 484688.1 542261.3 1191076.1 1662684.3 674158.3 954497.9 1365047.5 1242710 1351764.4 848958.1 1368201.9 671051.6 624301.2 128325.8 909064.3 1293115.3 1588395.9 1286304.4 1201409.8 1627625.3 889098.4 949289.1 282849.2 1241736 539037.7 1338218 1466710.6 647453.3 1349701.3 1206027.4 1226905.7 1668547.4 1678380.5 1787716.1 826435.2 1043157.1 865518 681235.7 488094.2 400932.5 380588.7 2250670.2 1138848.8 1038359.9 1258178 1167101.2 1148167.8 725614.8 1022122.5 1239421.8 1414347.6 1491035.3 373328.6 1265846.4 1464171.5 1366472.1 1266899.9 0 1219757.3 1180633.5 742437.5 1168858.2 1336714.3 1702680.2 1036464.2 1977441 1179538.8 178080.8 1514773.9 1172490.4 1377337.8 1143096.2 898074.9 1379841.1 0 1459022.5 1178210 511738.4 1392900.1 338891.9 43232 1457941.1 1255587.9 1093294.7 1164293.1 558941.7 768884.5 823862.1 935964.2 630144.7 3276474.4 2064137.6 567265.6 1144822.3 837923.7 800072.6 1156969.4 750635.1 684175.1 956529.9 1704368.6 1100520.7 1810277.2 1447478.9 1373302.3 765760.8 917182 1199632.2 634239.5 689710.4 949908.6 1001602.9 673652.8 1505911.3 653516.7 1544615.3 879096.6 996834.4 834830.6 917750.5 1690668.9 1432269.3 952869.9 976101.1 832069.2 650841.1 1097173.2 356240.1 783962.2 1303223.5 1437881.7 1561622.3 633515.8 1307371.7 1336972.3 678295.4 632254.1 812820.7 852835.7 1759563.5 1648396.2 658006.9 926508.2 1375368.2 780545.2 546829.8 1028160.8 1032017.1 1457021.2 1177941.5 456842.8 1386599.4 1043415.5 1658159.8 1286019.6 988164.8 999793.2 1699113.7 1175586.7 705041.3 733753.2 1570472.8 1043213 824697.4 651446.2 1535613.7 702926.2 1740076.1 1302530.1 733961.6 1290965.1 0 1309143.1 901219.6 1313839 1264794.9 1822202.1 0 1570853.7 860638.5 802330.5 758281.5 893557 0 215.8444_243.3 - - - - - 215.8444 243.3 4 215.877_17.9 0 0 0 0 0 0 624028.2 489865.6 164609.6 1104548.1 209217.5 420303.2 0 0 441298.5 245826.1 273048 0 0 0 0 0 0 243209.7 0 0 234609 0 0 0 837343.2 0 111714.3 361550.6 0 457422.7 328755.9 253601.6 792170.2 0 0 327964.3 0 0 110060.8 0 0 0 259448 0 0 0 0 85124.9 633672 0 0 0 0 0 0 0 286471.3 210279.5 0 0 0 0 0 0 121554 0 0 0 0 54460.3 0 166137.7 0 189693.6 719675.3 173279.4 0 0 0 0 288336.3 0 0 0 0 76108.3 0 1802378.7 0 0 0 0 0 0 0 0 168092.9 181131.6 0 220162.5 1762520.4 0 142186 0 0 0 0 0 0 0 0 0 0 602414.9 0 0 0 0 0 0 0 0 0 1296469.1 0 0 120423.5 147177 146865.8 178406.1 0 0 0 0 0 154941.2 0 0 0 0 320560.6 0 0 388343.9 177461.9 120628.9 229081 506084.5 87674 138135 436952.9 417672.8 0 75833.1 815356.2 111962.6 481286.8 89990.7 384070.5 0 67941.4 112814.9 184880.6 351107.8 2667581 497203.7 213267.1 226857.1 0 892485.3 157330.3 189388.6 0 197346.4 0 544942.8 0 973283.1 335499.8 287042.9 275989.8 0 275583.1 366525.2 0 0 0 0 383806.9 125709.4 0 0 0 0 0 450371 44275.5 0 532372.2 163223.7 828651.7 581095.3 1368348.6 49900.1 1521009.9 104350.5 1108547.4 85888.3 0 150450.4 121893.3 2264.2 52577.6 76137.8 0 53010.2 0 0 721857.7 100315.2 1575867.8 90965.5 231870.6 0 0 0 114167.8 957401.1 0 285305.9 1097479.3 0 202325.5 502461.4 116576.9 536782 0 61592.6 54100.6 5836 56230.8 215.877_17.9 - - - - - 215.877 17.9 4 215.8862_28.4 3992570.1 12624815.9 8723127.4 8932982.8 3276233.2 2595848.4 5376784.2 4044705 3916508.3 2977126 4290962.3 3675107.7 4914529 4404400.4 4563585.3 5311120.1 3368755.3 3714729.5 3452922 4854607.9 4095566.4 4393872.7 3672862 3955494.8 4492791.2 6698037.1 5572956.9 2637581.6 2985799.3 3763642.7 4356566.8 3640432.5 3207409.4 3505142 4672245.9 3644601.1 3961309.6 2658493.9 4295796.4 4342123.4 3299906.3 3124971 4260226 3770760.5 7519559.7 3776410.6 3241177.9 3969134.7 4954937.1 4777487.2 7681001.5 9782955 3450225.6 3172638.8 2173427.4 4335727.8 3552908.7 4252432.4 3879438.6 5471954.2 3259246.1 5961665.2 3831680.6 4319350.4 4459034.6 4499295.2 6598575.9 4493910.5 3014467 4147983.9 1689192.4 4430890.4 6714516.2 3707932.1 9840328.7 3339523.9 3975977.1 2554381.3 4402325.9 4200679.2 4868238 4001158.9 4889728.3 3931934 3001112.8 6124417.3 2614725.4 3790039.8 3803892.2 5144332.8 6066597.4 3118241.1 4827401.6 5290632.1 4620432 7356675.9 2615172.8 8928226.1 4791131.7 5254410.3 4949161.4 3755169.6 4907000.6 1460538.9 1214092.1 3231332.4 2544956.3 4642482.3 2109238.6 3953229.3 3198648.4 3976753.6 3695964.9 9113772.9 4045300.4 5334490.2 4562176.7 5560847.8 7051715.9 4048072.5 6295970.6 4711557.1 6002123.8 6250676.2 3170129.5 5752800.1 3122350.4 4751714.2 6822291.3 4432943.6 5955033.1 4710119.2 2875119.2 1703950.8 3220927.7 4886705.6 5412719.3 2415245.4 3759726.3 4228489.9 6337051.9 2455218.8 6689277.9 4483753.5 4336337.5 7576164.9 8646679.6 5951396.6 3872853.1 2219644.6 3344037.3 2048708.5 3242823.3 1878595.7 7199084 2832637.3 3276805.3 3560529.6 5320944.1 2923163.5 3219926.7 4938016.8 3307547.2 3720532.5 3994931.5 3844384.7 5855615.1 6500436.7 4186572.8 5803565.9 4264161 3141232.9 5311749.3 2254714.6 2039484 3787523 5611978.9 6358272 6605956.7 5594938 4000673.3 5617923.7 8301368 4314660.5 4140507.9 3798309.3 2818785.4 7038708.5 5108923.1 3078005.8 7845053.5 4968918.9 6479810.4 5510575.3 1985716 5682656.5 5768853.1 3837447.1 8214515.5 3443019.5 3431852.2 3018861.3 2196924.9 6279602 2862122.6 4017543.3 5893150.6 4266424.4 3851818.7 5181654.9 5396669.5 6210554.8 3031554 4922518.3 3931907.5 7162540.8 3427791.9 6665661.1 2797869.2 4540095.1 4064389.8 4382541.8 4321949.9 3429824.1 4241271.4 5738776.7 5134260 7099141.1 3290176.3 4609523.5 5712544.5 6980112.6 4792450.2 5564695.8 1912170.1 5109506.7 3145057.8 9747877.4 4415625.9 4331905.3 3756015.2 6558533.8 8010480.6 3283162.9 2032966.3 1823696.6 1305616.3 215.8862_28.4 - - - - - 215.8862 28.4 4 216.0245_32.5 0 0 0 0 11206744.1 0 21154630.8 23625570.3 0 0 32508160.4 13068593.1 8023745.9 7886395.3 26532083.4 18226771.7 8371749.6 0 0 0 0 13048680.4 21632811.5 12537846.6 1781323.6 0 0 31883424 0 0 0 0 0 33774824.2 0 18988696.2 0 20784984.6 11387332.4 0 9724770.4 0 0 17124438.7 17880882 28566295.6 0 0 0 0 0 0 0 0 0 1732848 13383925.8 0 24471084.4 22452502.8 2115948.2 32910526.9 23504030.8 21169498.6 20932007.4 0 0 23579342.2 0 0 0 1765070.7 0 2329335.6 0 0 26004342.9 21929061 3272564.4 1698646 13746107.3 23093345.2 0 25309749.5 16874357.9 17818931.6 0 21511781 2190196.8 26123847.6 29267613.4 0 1754248.8 29716888.9 2651364.1 24468153.9 2731772.8 0 0 3954767.2 3895574 0 0 16605563.6 0 25844946.1 0 0 870327 0 21718604.9 19677064.5 0 22197034.6 0 13674585.6 0 21580557.5 21761326.6 0 8804667.1 0 0 0 0 0 0 16695660.1 22305845.6 19006314.9 21133610.5 0 0 784086.5 0 37403546.9 20901865.4 25183571.4 17835819.8 27187438.9 22236001.2 0 12733886.3 11396054 0 19584962.6 283637.1 0 0 5263691.5 2972451.5 0 18195397.8 11626906 37818787.8 14697391.4 0 16956497.8 0 0 2022233.7 0 19316427.6 2145323.4 0 0 0 0 32901405.3 18538915.6 29111146.9 13503310.2 17354039.8 0 0 14335543.2 0 24213155.1 2482599.1 3644792.9 0 15972228 26166860.8 0 23097510.2 0 31005091.8 2787949.6 34181848.1 0 10478316.7 14823475 0 0 0 23935329.6 5972149.3 3157055.6 5095800.8 0 1785101.6 1881145.9 0 26757028.7 13464994.9 22670605.5 31332893.9 28864846 14893580.9 25418022.8 1684261 22629442.9 2067455.9 24024744.4 2021313.2 30198444.5 0 18427644.3 0 0 0 2040611.6 0 0 3080595.1 0 23132834.5 34297274.5 16816847.5 13007087.3 0 0 24352814.6 1683618.7 0 0 23626814.8 15501093.8 0 0 15200195.8 0 10816295 0 0 3724258.4 0 216.0245_32.5 - - - - - 216.0245 32.5 4 216.0314_25.1 0 1687315.3 3665681.7 2453367.5 1787964.8 1725503.3 3752620.6 1886920.3 3059916.5 2276096.4 0 3146023.9 2001155.9 2313012.5 2934108.4 1650323.5 2926842.6 1842963.7 0 2220687.1 2071044.4 2017166.5 2693989.5 8526468.1 2642636.3 1719161 1657446.7 0 2916445.5 579793.6 2346312.5 2705560.4 0 0 2580908.2 0 0 2854401.9 3182324.6 2137485.6 0 1527483.7 2517796 1521778.8 2288941.2 2595952.1 2054601.9 3188962.3 1934380 2133684.5 4216167 4097263.8 2389837.4 1638260.2 4341357.2 0 2034801.5 1981595.5 4127166.3 1760608.9 2407825.9 1747415 0 2910102.8 2607862 1826462.9 2262156.6 5566494.6 0 2806920.9 2474065.4 1873031.5 1758359.2 0 2205958.3 2980875.3 3685953.2 1957414.7 1995417.4 1647418.5 0 3292923.1 1914669.8 1201150.6 2202977.8 1954243.8 2357136.2 7890549.7 2252472 1742229.6 1522279.9 1792599.7 1794828.4 2737348.3 1786862.9 1332191.5 1648402.5 2552129.4 2881263.4 3178440 1546159.4 1949885.4 3007018.2 3119694 2934715.6 1272586.6 2145256.6 1826460.4 3159206.8 1657662.4 1844892.9 0 1847294 1766301.5 0 3807869.9 0 3744202.3 6067625.6 1949002 1618756.8 1326412.5 2046990.2 2351304.5 4808200.6 2374005.6 1339309.4 1723898.5 5927853 1465543.1 2017190.3 0 2179404.1 0 1353816.9 0 5364651.1 0 2132508.8 4069728 2255448.9 2453193.6 1604551.7 3188109.6 2556759.3 2140826.2 1381465.1 3553497.3 3804117.1 4399759.8 0 1400557.1 2775705.6 4985511.4 0 3665100.7 2463074.3 1181630.8 1686565.5 1016170.2 1456783.4 2567619.4 3831946.8 4538086.3 0 0 2044863.5 1593652 2042577.1 736733 2652030.4 1621329.8 3066743.4 1975207.4 1310761.1 1007489.9 932061.1 2691562.6 2055129.8 2855972.1 0 2248784.6 3003011.3 4180292.5 2271977.3 3002542 3910572.4 4186605.7 3770626.2 1445684.8 0 2185970.5 2280398.1 2570514.9 976911.4 2107669.1 5199412.6 0 3180300.7 1993908.9 1904018.6 2722860.3 2105412.6 6087265.3 8051774.8 2150239.2 2136224.9 2517475.4 2569910.3 0 5270771.3 2425185.1 1956075 1945743.9 1496849.3 1880134.3 1875320.5 3921671.8 1383867.5 1907483 2246737.5 1961360 2344089.1 2644269.1 2297406.9 2233066.4 0 2201717.1 2551118.4 1981379.6 1926799.8 2022517.7 2825431.7 2434958 0 2348420 2815965.3 0 1290577.6 2475781.3 2829385.7 2382719.4 2529447.3 0 1918567.2 0 0 216.0314_25.1 C11468 34-Dihydro-7-methoxy-2-methylene-3-oxo-2H-14-benzoxazine-5-carboxylic acid;Benzoxazolinate M-H2O-H Unique NA 216.0314 25.1 4 216.0361_23.1 118540470 45800343.9 137657773.6 135010688 189878797.2 129715158.5 235413052.5 199254846.1 131032435.6 103922981.9 242255726 233741853 168523373.5 160694735.1 227091611.1 172012533.4 160556616.8 112829662.1 94784310.6 134404002.5 136348369.9 186047369.1 213777005.1 218943878.6 121934463.4 130909969.7 137095855.9 215531841.5 151978235.5 122977832.3 148172361.7 147039227 113865553.6 197313944.3 103620666.1 187179758.3 109239479.2 144191865.5 231350787.4 117333222.8 84873996.9 111165719.4 103871470.4 159000433.3 162275740.2 215703481.8 121690226.7 114672862.5 132980531.4 128660171.4 39630438.3 52646200.9 137391835 120540647 121510702.1 121204499.9 170628159.1 118674878.4 226877339.6 218631517.8 138302333.7 219945751.8 204858208.7 214726863 220589503.9 147862779.8 124194320.5 260613176.7 143745093.9 122403297.9 123578369.1 110414534.3 116549056.3 130115346 124347233.4 122455900.1 164839141.2 224421588.1 135550794.5 131837035.1 133894950.5 278029834.1 124347152.8 211781549.4 215043345.7 161525393.5 119631406.7 183898378.4 119384282.9 149626082.6 210540747.9 113079941.1 111973977 163240353.3 105810219.9 200447792.7 103490519.6 113868603.4 119055120.2 50776608 67052318.4 133895503.4 125899962.6 212291952.2 124728699.4 207068123.5 137047624.3 109065264.6 132542369.9 136438442.6 209663388.7 202358826.4 143166550.9 174271027.7 139928776 142860477.2 136978963 224968863.5 172387384.1 112935444.6 184554199.4 147990023.5 112329637.8 131151246.1 115156829.9 114667202.5 97628355 178279241.9 236546723.2 198642521.1 186965794.1 107465704.8 117704549.5 118980390.9 115063500.3 209020901.5 214851534.6 58565005.6 168302300.7 175407092.2 205711177 101952641.9 199721016.4 163379383.5 140405970.8 257577555.6 171484659.9 187613035.2 76664841.4 51568756.5 131413347.6 72926203.2 209199811.3 179882365.7 161630461 166207807.5 121831852.9 227428119.1 123121341.9 121475710 108519948.9 127186415.3 170987116.2 116039176.5 118963772.7 100030283.6 103392485 118588936.6 208682076.8 261685720.7 210164648.5 153371711.1 192419028.8 164469839 92854562.5 183872864.7 129559496.7 213092895.7 124284813.1 147778660.2 136733263.2 131937277.3 162758590.3 137721837.5 184556023.5 111673226.1 257336805.7 112860839.4 257953043.9 119154968.7 141413299.4 193933041.2 117896710.6 125596772.3 139413328.4 213146029.4 173655287.4 115205592.2 59594663.8 56451597.9 126832253.4 122989103.3 137047133.9 221952667.3 222425862.5 203811742.6 242285088.7 223544200 237410801.3 130560462.5 137948503.5 183215805.8 119469063.4 197643594.8 136267518.8 225880570.4 138597729.1 191250261.6 117432360.9 151098744.8 122043862.2 147790878.3 129278616 122296559.9 147302284.8 152414644.8 208276464.8 235307888.2 227888636.9 149768019.9 136165466.5 89382692.4 132985947.1 136787489.2 64386402.6 110570580.6 116875079 224750546.6 112093376.1 117326969.1 170200867.4 122378043.4 153811373.7 108401080.5 114115330 56050537.7 100786462.1 216.0361_23.1 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[-0] Unique NA 216.0361 23.1 2 216.0961_20.7 0 0 0 0 793071.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4832606.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663636.8 0 0 0 0 0 0 0 0 0 0 0 1031077.8 0 1460604.2 0 0 0 0 1433165.9 0 0 0 3876429.3 0 0 0 0 0 0 0 0 1167898.9 0 1798521.6 248159.9 0 0 770389.9 0 0 0 0 0 0 0 0 0 0 229074.3 0 0 0 0 0 0 0 0 0 0 0 0 780907.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1038725.3 0 0 0 0 0 0 0 0 0 0 1335484 1534809 0 4337593.2 477754.8 0 1706066.9 0 0 0 0 0 0 0 2010739.9 651433.1 0 0 0 0 0 0 0 578418.8 360565.3 0 0 3856350.7 529360.8 512506 1386168 0 0 536855.7 0 0 0 880679.2 4950647.5 2215027.1 579180.1 0 0 673321.5 454141.3 598294.6 415395 2126366.1 0 2489206.7 0 0 0 0 4488341.4 0 0 0 0 0 0 0 0 0 2428928.6 1155953.1 2970466.9 1454870.9 4033317.2 0 0 0 532176.8 0 1065946.1 288923.2 811934.3 0 0 0 0 0 0 0 0 0 306944.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0961_20.7 C07005;C08174;C08183;C12656;C14625 Flunisolide;Flunisolide anhydrous;Dexamethasone acetate anhydrous;Triamcinolone acetonide;Paramethasone acetate;9alpha-Fluoro-6alpha-methylprednisolone 21-acetate M-2H;M-2H;M-2H;M-2H;M-2H Multiple InChIKey=XSFJVAJPIHIPKU-XWCQMRHXSA-N;NA;NA;NA;NA 216.0961 20.7 4;4;4;4;4 216.1321_91.8 122277.1 0 0 124690.3 163299 384089.2 21095 86.2 106576.1 387950.1 126285.3 114617.3 146592.1 0 24203.2 48500.1 29080.2 67701 146713.6 215553.3 360373.6 348841.9 73113.7 65243.5 21570.3 124180.3 44393.4 123427.9 350066.1 30674.2 13661.6 128538.4 317795.6 113575.3 207823.1 204083.3 260103.9 95731.7 0 96693 0 100089.8 341151.4 92264.7 202651.6 73641.8 32696.7 462430.9 355290.7 82834.6 0 262843.4 128965.6 93437.6 255062.7 894708 67881.7 243225.2 84186.3 44527.7 156198.3 178434.1 0 89129.8 96174.9 209425.9 0 64956 109764.1 132424.5 88301.9 254429.8 70587.7 129814.8 162934.2 56979.1 37227.7 81036.4 37287.2 170359.5 104522.5 38006.8 132640.9 458119.6 66261.1 443169 88870.1 28507.4 45586.7 87532.5 0 63754.9 0 275587.6 46785.3 117141.1 106865.9 326691.8 0 0 176459 0 0 182405.9 183689.3 58739.8 132056.6 89947.9 136695.4 92742.2 522606.9 0 103425.3 31376.8 194711.2 0 144814.8 295596.2 0 43306.1 0 176511.8 127542.2 0 88465.3 130457.1 113486.6 0 32425.3 61509.5 0 164357.7 86792.9 87204.6 808741.7 0 0 235437.9 51897.5 0 0 191173.3 0 0 100538.7 105132.1 0 0 37356 0 0 0 0 0 158974.4 0 47945.3 0 0 62296.4 0 0 0 149284.9 66006.3 55992.5 219317 145053.6 297740.9 0 79828.9 0 436582.7 17780.9 0 7352.9 69683.8 188285.6 79937.4 177833.7 162791.2 622344.2 10006.2 146144.5 107171 447425.1 0 121856 0 43043.8 0 0 127690.6 111650.3 186800.9 0 0 0 0 0 0 113567.2 0 95069.8 86627.8 98345.3 0 112588.1 81716.1 78315.9 88834 80827 0 199354 165068.3 0 213113.5 109417.2 230272.6 102549.7 118996.1 0 0 0 118259.1 0 79229 0 0 0 148373.8 465511.6 0 0 0 105483.1 0 0 871809.1 96366.1 0 109397.5 82400 0 0 0 0 216.1321_91.8 - - - - - 216.1321 91.8 4 216.1686_84.1 442915.3 528607.3 563269 553112.4 493071.6 945187.4 469293.1 609610.4 863269.8 2777618 852888.1 502510.5 474780.2 343431.4 616593.9 580091.5 444839.8 689872.1 876012.8 823828.2 1179515.1 1400190.3 528507.5 547408.3 873526.3 607421.2 635967.6 770696.2 1373195.9 1025555.5 545073.2 779278.5 710070.2 554441.6 681590.7 483739.7 987807.4 724351 681573.3 887051.9 327100.3 792622.2 1799823.9 865876.3 1298397.1 691544.1 653963.3 717728.7 519905.9 517111 618335 637112.1 641500.5 734472.6 1278626.1 599219.9 864088.5 1157384.7 370522.7 454375.1 695413.8 1072752.5 367638.1 748565.9 627065 1538942.2 390847.7 458586.6 530646 1484630.8 864897.5 1625878.2 1121350.1 1635101.6 682402.6 638064.9 263019.6 852794.1 713538.6 873262.2 606597.2 600169.6 725975.2 441203.3 748430.5 361866.9 824392.2 335113.6 831727.7 1136986.4 321957.6 408065.7 305966.8 674517 590514 686578.8 2045366.8 529342 527123.6 591485.9 453989.1 432302.5 454695.1 708061.1 997270.9 321906 1013201.2 948393.8 1365466.4 913017.2 595266.2 519907.1 1365117.7 517205 1400577.3 665321.9 1678176.7 358914.5 956615.7 757203.5 90145.8 1302010 672178.7 457179.7 874011.8 1285388.2 1163318.7 466084.2 454145.9 412311.6 438389.7 1284859.5 1177006 953832.8 763083.9 405790.9 555727.2 0 521780.3 661233.9 541142 1726528.3 138963.6 520073.9 1137129.1 945524.1 552540.4 579886.2 473287.9 469235.1 474033.1 407777 481468.7 199927.5 714514.6 395426.4 583282.2 325391 343405.7 975335.1 1032274.7 513636.2 589253.6 892157.7 1032840.7 1424670.3 861488.5 768728.1 1259288.5 695515.4 590403.1 1072984.8 342957 399851.9 423356.7 897901.4 985795.7 427045.4 1865198.1 843203.1 2168236.9 466401.8 464212 1284237.3 910184.6 988590.2 758448.1 874980.8 505582.3 732081.3 394799.1 722886.4 1125425.2 1227263.2 1218556.5 449587 656457.1 493681.5 502480.6 545133.1 464101.9 462658.7 1328046.9 1253676.7 420964.2 1194418.5 1122318.9 368303.7 485227.6 542924.7 626172.8 713235.1 927184.4 715326.5 562433.7 215243.9 1855084 602757.2 745311.5 899973.6 1099176.1 1193274 490654.9 351710.6 1127247.4 1751216.3 837817.7 285018.1 628362.6 516208.7 1076959.5 777507.8 797862.6 1164900.4 714212 516492.4 159184.1 1148783.1 1060284.9 873546 135668.6 1299657.6 557538.7 493617.6 405629.1 635201.7 418106.5 216.1686_84.1 C08317 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid M_[-0] Unique InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N 216.1686 84.1 2 216.863_73.9 151352 731336.8 431258.7 372497.8 624355.1 578373.1 730627.7 692380.9 729055 611148.1 775631.5 458715.3 334321.4 412304.8 0 28521.9 762980.4 749357.1 271160.6 374035 443465.2 850759.9 751985.7 272902.2 799374.6 190322.4 376188.7 902924.7 659486.8 567219.5 449945.7 828713.5 941132.3 589884.9 436006.6 728536.4 742419.6 819177.5 422734.9 118369.7 455041.4 174815.4 445271.9 357819.8 400641.4 0 0 582967 252927.6 227592.6 0 290696 237679.4 205907.5 0 0 641262.3 0 471818.7 0 0 189040.3 0 651482.4 830158.5 794958.7 0 121592.3 726044.5 598567.3 0 845245.1 0 460185.6 337432.8 313553.3 0 0 0 678885.9 0 0 337811 329727.9 0 539518.4 0 490492.9 0 490915.6 0 617115.3 1144923.5 0 0 0 797565.2 348446.3 555888.4 403864.7 310716 416546.1 486724.4 527544 522415.6 120255.2 0 0 0 0 0 400725.7 468397.4 752644.5 0 327413 547604.2 587135.8 0 642614.3 442320.5 740028.3 645531.8 473602 488226.9 579086 1166247.3 327303.5 242505.7 0 0 0 764786.6 398683.1 0 629537.9 0 0 0 0 286643.6 0 651776 0 0 695433.7 601871.5 787704 779585.8 668888.4 780969.9 659526.3 329136.6 497042.6 0 227459.9 542465.2 427176.1 894656.1 782138.9 587772.2 350504.5 770163.3 560230.5 935096.1 968562.7 708335.8 585577.1 281562.1 0 383667.4 393177.1 0 355267.4 902170.5 0 0 639593.4 634474.4 661646.6 0 104586.4 0 332046.6 481192.6 427137.3 354087.9 369457.9 569531.6 629108.9 189243.2 564445 178773.9 211738.4 0 557172 651553.5 541513.1 581279.1 567554.9 318502.8 509630.2 684313.8 0 675947.9 0 492642.5 711876.3 490399.9 0 0 252759.4 927651.8 0 424121.7 358529.2 0 247829.6 535880.1 270727.7 355622.5 880900.7 327210.8 303927.3 707118.4 0 0 311447.3 496627.7 0 0 1223753.2 364919.5 467072.1 0 0 0 520183.3 0 488489 0 0 222392.2 576720.8 610630.6 778596.3 329239.5 216.863_73.9 C07515 Halothane M+Na-2H Unique InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N 216.863 73.9 4 216.8712_36.2 4882362.6 0 0 0 4258202.9 3792420.5 5303446.2 3773736.9 3440866.5 2935866.8 4070365.1 2638876.3 3944674 2800552 4486248.3 4769980.2 4132973.7 3556455.9 3321507.9 5440977.9 3784360.6 3359791 3953179.9 2860892.1 4322000 0 0 3394242.7 6709641.6 4175296.4 3499877.9 4273059.5 2907131.3 2687091 3791696.9 3139210.6 2113010.3 3219677.5 2343748.5 2850766 2540753.8 2308280.7 3603764 3795698.9 3011631.6 5159093.8 3742106.6 2300358.4 0 0 0 0 0 0 2834926.3 2930805.8 3619264.5 3733421.9 2572840.4 6025967.4 5216462.6 4441829.4 5898800.4 3292981.7 3628215.6 4874118.6 4131428.2 4075041.8 4582963.7 3569784.9 5124542 3203043.8 3181580 4378400 0 0 4366240.8 1949817.6 4554683.3 5447260.6 3507195.7 6165256.7 3617383.4 2994179.7 3100122.5 3485573 3931722.6 3987508.2 3432464.4 3100064.1 4436399.8 2243447.6 2890327.3 3931736.1 3777346.4 3096133 3659490.8 0 0 0 0 0 0 4187972.9 4393599.1 3835966.9 4229720.3 5924893.8 4134761.4 4361034.1 5151365.6 3978696.3 4948754.7 4410818.2 5590313.2 3188620.5 4135409.3 2186328.2 3460425.7 3043291 2981793.6 3366460.2 2180780.9 0 2544812.1 3224308.6 3565341.6 2309110.9 2869309.1 4613293.6 3612322.2 1711432.3 3525558.2 3180827.5 4186787.1 2623817.1 4085211.1 0 3243149.5 5197252.4 2945099.9 3847208.4 4335160.6 3183759 3260472.7 4502958.5 0 0 0 0 0 0 2718280.9 2526376.5 6298641.5 2954337.6 2561326 2688708.1 1999103.4 3685550.8 3362268.4 3540779.9 3322411.3 3121577.1 2648695.9 5735283.1 2946907.3 3921175.4 4486712.9 2866098.4 4229899.6 2844799.6 3459132.4 0 0 3565709.4 5315910.4 3899942.5 4629169 5397342.4 5308553.6 3738205.6 3253396.7 2940783.6 3038643.4 3079698.6 3588952.7 3365775.6 5523479.8 3815150.6 3848835.4 3421009.4 3065435.4 3420651.5 4187525.7 3617073.3 0 0 0 0 0 0 4527820.2 3011761.9 3475383.7 4427727.6 4579975.1 5786822.3 3749129 3740315.3 3719297.8 3604114.6 4270398.9 5307231.5 3693985.2 5063916.5 3954633.7 3947154.6 2393702.5 3230636.1 3333719.8 5146502.4 0 0 4853282.2 4171856.6 3601274.6 5187516.3 4276595 3768295 3466110.1 2133451.7 2628889.3 3329129.9 0 3144172.2 2561028.6 3486651.1 1915197.1 3561325 4634440.3 2419204.1 2036019.5 0 0 0 2518324.1 216.8712_36.2 - - - - - 216.8712 36.2 4 216.8813_42 4769429.3 0 377759.5 0 903045.1 2347544.1 3808628.9 2307246.6 992336.5 1422705.4 2622165.5 2000032.1 2021206.4 1239043.4 3773647.7 3918411.5 2458746.2 3753106.8 934522.9 2932294.5 2599369.1 1866189.3 2660125.1 2150664.5 4422328.8 0 0 2688395.3 7266910.3 2445073.7 2753695.3 3477073.2 1048121.3 1270819.1 2482273.6 2098967.5 1330011.4 1191329.5 2374895.6 1585688.6 2298651.4 950917.3 2614880.3 3202693.4 521720 5435040.1 4533034.5 1185091.9 0 0 0 0 0 535912.6 0 4348310.4 1853817 2507460.1 2764544.4 4222206.1 3715319.7 5015077.8 4846938.1 1531656.5 1201345.4 2241814.2 4657966.9 1677365 209784.7 2528797.5 3265847.7 309520.1 3285659.1 3002079.7 0 0 2910349.5 2525610.8 3750330.5 3552706.7 3571715.7 6579375.2 4584578.9 1408490.1 2813929.1 2284072.1 3447279.4 2880038.2 2659844.9 2298486.8 3770963 0 2089691.6 3340714.6 2386684.9 2036731.9 503383.6 481859.5 0 0 0 288643.3 0 777775.2 0 2441918.9 5297584.4 4480816.4 4279930.4 4135025 5242514.3 2982915.4 3467613 2340325.7 5427158.4 1719871.8 1681366.4 587116.3 2802414.1 769312.8 3346587.8 1131893.7 802125 290719.6 4155273 398103.8 1277835.8 1629426.1 1907301 3888268.6 3735310.7 0 1655008.1 2207260.9 4180199.1 2130886.8 2335094.6 902721.4 3755806 2885309.2 2599770 3844436.4 2448216.3 3255341.8 2462367.6 2179033.7 0 0 274013.3 0 0 642882.9 1446365.1 1315150.1 5764489.7 1721587 1959667.7 1631523.2 993544.7 2177944.1 2754856.1 1853975.4 1392732.2 2190130 1040742.9 0 1090912.1 2393163.3 4365828.1 3655618.5 3310085 2385616.1 3336419.9 958741.5 0 3769469.1 4399539.9 5130517.8 3351016.8 4873527.4 4383260.8 0 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814211877.7 1036027518 793784704.7 486445001.4 934399270.5 632412486.1 1080120677 642504110.5 781697272.5 697876770.1 682072892.8 788616005.2 703050299.3 993082221.8 616075001.4 1337389620 602081200.2 1356361268 633406541.2 656594567.7 1039330273 547492671.3 650946962.2 708151025.8 1020020664 833444465.2 558415101.9 323438778.1 278524310.6 601862329.8 597441733 731207185.5 1152834066 1155375585 1048440027 1222529161 1138471782 1196892151 669520672.9 713369718.3 973960780.3 612780681.3 1023652075 746771701.8 1178573070 734416526.8 941642428.8 627743475.4 777528044.6 649357899.8 779636798 659951228.9 645491316.8 758208923.6 771595308.3 1125514313 1164135125 1153170844 779177839.4 711928246 471119523.6 714327307.7 711728855.1 323196265.4 623507276.6 596564685.2 1129719264 585916523.5 591307025.5 856897753.5 605353260.6 777334109.9 536130620.7 523419763.3 263325717.3 508091139.3 217.0298_24.8 - - - - - 217.0298 24.8 4 217.0368_22.4 17322111 8570200.9 18614033.6 19815574 28393043.9 19235377.8 32079069.2 28846848.7 17362394.1 16386647 39975677.6 32528176.4 23405043.1 24080944.1 32006427.2 27859026.1 22515690.1 18848215.8 14316432.5 19301801 19398911.7 28258775.9 29684890 29900046.3 19362864.2 15971965.2 17762400.2 29987519.3 21045734 19668440 21709693.5 22337658.2 18651425.4 23728459.9 16998209.6 24764952.1 17679299.7 23043603.9 30929963.3 16887414.9 13505999.4 16935807.2 16162409 23761153.3 27694517.2 32595875.9 18978412 19437392.6 17484671.4 15893594.7 8029112.3 9872356.7 22807718.8 19638956.1 18305134 20337298.9 21272386.7 16702551.3 30091540.4 28609328.1 18724495.3 34331274.1 31310302.2 25808663.5 29732669.2 23284061.8 19190409.5 35707862.2 23268843.2 17736647.6 18222590 17024117.1 16728739.3 20595555.4 17504909.9 19876704.9 24759128.9 31422621.5 20888512.8 20645818.5 19423594.3 37979733 17781922.2 29311654.6 32511258.1 23218097.1 16331643.1 27574790.5 17725260.5 23609057.6 35851488.8 15852979.7 16678152 25349501.9 16699673.4 26345778 16696792.6 15361834.9 16313843.7 8135050.7 11732198 15886055 16537854.9 29709459.5 19164224.8 28736086.2 21460360.5 16463457 20290122.4 19522055 30845971.5 26229317.4 23925852.4 26023489.6 21987147.7 20925398.1 20146341.3 29618597.7 23892123.6 17736023.9 27188239.8 21939547.2 18094829.2 18562473.4 17780165.7 17737590.5 13845296.3 26850282.4 30481642.9 29827737.1 26686113.8 16081791.9 16830726 16283626.5 17239073.9 31341240.9 29578336.2 9398245.5 26585358.6 24508676.4 27366458.8 15652440.4 33115097.8 25699778.5 21058960.6 33696442 27698510.4 29764873.9 14191232.1 9066968.1 17726277.8 10489889.1 29185428.6 26213590.1 24937338.6 21669951.9 18033570.6 29395311.1 17016570.3 18014866.9 17496920.5 19439143.6 23077084.9 17528989.1 16469116.9 16803144.3 16288038.2 16665263.7 26333295.5 36831163.2 32773301.5 22825248.4 29002727.9 26173389.1 14504951.6 30835401.5 19565496 29848462.3 17484399.5 24640996.8 19899931 19174829.2 22769593.8 22727358.4 26615523.1 18359617.3 37623655.6 18652844.1 33558471.9 18549489.9 17726730.9 29969238.2 17190558.2 17941640 19643459 30102334.6 26223316.7 15982613.7 10651724.5 8779899.9 17452252.3 17602722.5 19879303.5 34187993.7 32070849.3 22867975.6 35047682.7 30571923.6 32771355.7 21335095.6 21845460.9 28855975.6 16345126.3 28510959.8 19826068.8 31805301.1 20547059.2 28612622.1 16053562.2 21083225 18628177.5 21835830.6 20549421.2 18537935.3 23131387.6 20992970.8 31497337.3 27148291 32463121.7 24084603.8 21594957.9 13754457.3 20645813.5 22308641.5 10098193.2 17125050.5 18486671.9 32841135.9 17679202.4 17872274.7 25320373.5 19051166 24498843.5 16111189.5 15639588.8 9807155.9 13805791.9 217.0368_22.4 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+1] Unique NA 217.0368 22.4 2 217.0485_32 3641854.7 2245874.9 3399671.7 2974452.1 6021710.7 4385109.2 0 326361.7 6306502 3693357.5 0 1801018.2 4306067.4 0 0 0 343996.8 5504512.3 4283288.2 14355878.1 331136.1 6421072.9 0 224614.6 1837927.2 2665012.2 2557130.5 331766.4 3977515.7 0 4231005.1 0 3582714.8 534587.8 2519099.2 3164416.2 2384490.7 161156.2 597501.3 8003870 3326290.9 3784861.7 3930150.7 10644434.6 4826442.4 0 2531841.2 359935 3068806.4 1740763.1 2387744.2 2589054 5370691.5 6120558.7 2415071.1 2458792.3 6216021.6 8241837.8 6560968.4 240496.8 3600408.4 341887.9 7333215.4 0 8893206.3 3827866.4 3296736.9 10727708.9 749080.3 460689.7 1060192.4 440086.3 1744294.8 9774879.1 3701133.2 3882937.1 401638.9 4592225.9 2418609.6 464775.7 4836336.2 1694798 2645764.3 1157124 0 1852755.4 2967720.9 5131914.3 414638.3 589251.7 541732.3 564794 6245905.4 7683832.3 234591.5 4279874.7 527198.2 3533084.8 3663117.8 2557118.4 2678005.5 2655518.7 2405382.2 533892.8 2462594.8 0 471691.5 1274878.2 782178.8 5594710.9 4140904.1 11962132.8 0 3159156.4 6053450.2 11241860.8 0 0 415661.5 3647966.7 0 2872017.6 734470.9 3861619 3244204.2 2183003.6 3762802.5 2140931.8 0 8385858.9 3531977.6 5506434.6 1872107.9 1330437 0 2421560.5 550880.4 0 3700813.7 0 2353651.8 11456499.4 0 781023 3306506.3 0 3611373.6 4468639.7 2614434 1937202.3 3362461.8 1685921.6 5159791.4 196897.8 0 2444557.5 6062423.1 2300967.2 1299526.9 167549 2352054.4 5597517.4 4943563.3 217902.6 803706.2 4748171.9 0 6343388.7 3293406.6 7190346.3 288305 807881.4 2662763.3 3470975.8 5125258.4 0 4658914.4 5600255.9 1655417.5 354649.8 4111496.2 3773290.5 4390240.2 0 0 3763521.9 3343748.7 938588.3 17246919.4 2970270.4 4984976.7 0 3304494.9 3957810.7 3526855.7 2811888.1 2394082.4 2283126.3 1993721 1903880.6 3899078.7 2430548.1 4341681.2 0 5402872.5 0 2298859.7 1210025.5 3617668.3 0 2056610 0 3617198.4 3356933.9 2617642.8 7076665.4 3881619.3 5218089.3 2414445.3 3806744.8 2876491.9 76270.4 4036878.3 3086121 0 570321.6 754155.7 2165446.7 1323780.7 13529088.5 4201118 13906549.4 4780823.7 1705781.1 11520.8 3188285.6 910694.5 5682367.4 4155119.2 0 4500363.2 0 0 2345317.5 2135953.3 1964763.9 4200453 217.0485_32 C01273;C03837;C07733;C10300;C16811 2-Hydroxy-6-oxo-6-phenylhexa-24-dienoate;26-Dioxo-6-phenylhexa-3-enoate;4-Methylumbelliferyl acetate;223-Trihydroxydiphenylether;Aristolindiquinone;Baldrinal M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N;InChIKey=USIUVYZYUHIAEV-UHFFFAOYSA-N;NA;NA 217.0485 32 3;3;3;3;3 217.0611_232.8 0 0 0 0 0 59848.3 263015 0 482732.2 892036 0 17128.8 229306.3 0 0 317267.2 342924.6 657434.7 434180.4 1012694.9 1089997.5 461450.3 4185.6 232311.4 453421.9 233282.7 0 363283.2 399024.9 439353.7 564037.8 0 783316.4 587193.3 200925.9 511941.9 547956.5 325161.4 0 501313.9 0 266498.7 686191.8 566955.6 423300 0 692440.7 0 147967.1 281461.3 0 1025249.3 228378.5 232564.9 0 384088.4 806560.2 440808.9 183307.3 396705.8 503734.1 527299 274734 0 321165.6 706139.1 0 231831.5 500711.6 545940.3 542892.7 791015 33339.3 614642.9 296487.7 904351.6 0 92111.3 508054.7 751232.5 479013.1 446553.2 426134.2 0 322161 0 343763.5 0 367442.1 455249.4 0 344683.2 476463.3 164171.1 404829 461844 921172.2 251088.9 227237.9 0 0 181006.1 147647.5 0 1163433.4 494864.6 406139.1 331004.4 839222.8 614826.9 0 0 0 232074.3 804947.6 83781.5 529914.7 267367.7 569542.4 285724.3 0 609610.4 490156.8 164315.1 617335.4 733380.5 260489.1 224178 285588.6 349880.7 0 1070109.4 488086.4 229931.2 138615.1 145135.1 190221.1 0 414687 531052.4 0 400451.3 0 0 107885.7 539876.2 210439.1 274752.9 898579.5 0 327529.6 0 0 0 460720.3 0 350587.1 338382 296718.3 433071.4 0 0 309899.1 507394.1 0 480009.4 404567.6 435689.1 0 300249 331097.8 0 0 1831623 0 0 593409 0 478582.8 0 276687.3 0 218839.9 407477 432495 227701.9 151050.5 0 0 326579.7 0 0 616055.3 459415.9 454206.4 0 338327.2 0 0 0 0 1508217.2 254447.6 584467 0 0 404320.9 0 0 407374.8 219397.5 0 0 0 281166 249022.3 746736.6 177767.6 0 152983.8 576697.3 365955.3 0 0 0 0 0 0 527495.3 0 455450.2 0 0 349735.1 0 254167.6 0 0 457864.8 320623.6 0 425070.4 0 0 0 0 0 217.0611_232.8 C01604;C02700;C06936;C15605;C19717 Phlorizin;Phlorhizin;Phloridzin;L-Formylkynurenine;N-Formyl-L-kynurenine;N-Formylkynurenine;Dacarbazine;N-Formyl-D-kynurenine;NN-Dihydroxy-L-tryptophan M-2H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H Multiple InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N;InChIKey=BYHJHXPTQMMKCA-SVGMAFHSNA-N;NA;NA;NA 217.0611 232.8 4;4;4;4;4 217.0611_41.8 0 0 0 0 0 458295.3 756708.9 0 230509.2 2303999.6 0 1043395.7 409842.3 0 0 1650201.7 0 241189.7 613013.5 91303.4 911881.6 207957.6 477507.6 390419 127390.7 0 0 344455.3 248927.7 986033.1 0 0 304398.2 1376262.9 0 353104.3 0 165814 0 523824.4 0 0 160897.8 271886.2 2186912.1 0 0 276666.2 0 0 0 0 0 0 1466103.4 12486.2 698476.7 33083 49471.6 696392.3 2033366.6 683354.1 0 0 1024196.7 630471.1 0 0 189158.7 803752.5 353962.4 226770.8 711112.2 82728 0 0 16133.4 0 43195.5 145101.6 1115456.8 0 105117.5 0 0 0 379717.5 161124.7 491512.1 159522.3 0 789837.9 0 78299.2 237545 2523540.3 178351.8 0 0 0 0 0 0 0 306033.6 0 329504.3 286219.1 339704.2 638561.3 0 0 0 331782.5 332971.4 400530.6 392813.5 328442.2 392060.6 370909.4 0 492276.7 284313.4 200054.1 320999.2 420574 339072.3 347186 272336.3 312914.4 0 430354.7 302791.3 459081.6 293112.1 368835.6 254258.1 0 338238.3 348191.9 0 461211.1 0 0 433447 5508198 0 0 0 0 0 0 0 0 1179831.1 0 1036163.9 0 69161.5 58742.2 0 0 202290.1 516490 0 580239.1 250125 748486.4 424257.1 0 202429.9 0 0 0 0 0 1780224.6 0 768709.9 0 716147.3 0 627027.9 504062.6 0 165417.6 624187.9 0 0 754915.4 0 0 0 0 760460.8 0 0 0 0 0 0 0 660151.7 1139801.6 0 0 890956.5 0 0 0 1648994.2 0 2916644.7 0 0 0 267520.1 1140535.9 0 14487.8 790853.6 495638.8 0 0 0 0 0 0 0 0 233736.3 0 0 0 0 165675 0 0 0 941.4 0 99499.6 0 0 0 0 0 217.0611_41.8 C01604;C02700;C06936;C15605;C19717 Phlorizin;Phlorhizin;Phloridzin;L-Formylkynurenine;N-Formyl-L-kynurenine;N-Formylkynurenine;Dacarbazine;N-Formyl-D-kynurenine;NN-Dihydroxy-L-tryptophan M-2H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H Multiple InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N;InChIKey=BYHJHXPTQMMKCA-SVGMAFHSNA-N;NA;NA;NA 217.0611 41.8 4;4;4;4;4 217.0718_173.7 553631.9 167821.7 603679 314078.4 406968.4 565876.5 340340.8 340507.3 450358.7 578331.7 0 309863 361351.6 634855.8 463020.1 216509 530583.4 258400.1 232043.5 400708.6 506474.9 414632.8 496247.7 417148.7 384417.3 386228.3 698504.7 585953.2 536361.9 179192.6 148407.8 483332.9 428556.7 531095.5 299293.6 609822 533628.3 189756.7 727982.5 310452.9 482510.2 605147.3 425491.3 595140.9 371314.6 558237.9 624829.6 221314.1 350187.2 416380.2 294583.5 426537 485428.5 380304.9 594015.7 472178.6 581285 603920 682292.1 290979.9 561275 199913.7 239527.5 0 168589.8 265118.9 444497.6 252257.1 696872.1 244458.6 329314.1 400556.8 385312.3 352313.5 366871.4 482457.8 808107.9 435127.9 443404.2 339460.4 388545.5 760867.2 416665.4 288522.2 533638.7 518294.8 285881.7 317593.4 340201.7 413484.1 294373.2 200571.5 480937 537890 521620.7 338372.7 541540.5 614560.7 504913.2 413639.6 615461.8 376165.2 546412.4 549186.4 377308.2 485660.1 381758.3 336628.7 248666.9 473609.9 494574.6 551335.3 532336.9 688428.4 448811.3 413751.3 629462.2 703287 451378.8 607766 0 293841.4 312999.8 417670.4 473363.6 332215.1 442196.9 548004.2 286274.8 532111 770558.3 155864.9 85397.8 219155.6 503806.7 377567 204397.5 548251.7 511379.1 346758.4 565352.3 279024.2 547715.6 356091.2 113602 474936 446276.3 328125.5 409092.3 393837.5 570173.2 488334.2 326992.8 444293.5 473331.8 451361.9 212357.6 337896.7 374089.7 533048.9 127295.7 427663.6 464873.2 288254.4 463230.2 281139.6 380928.6 358418.3 305818.8 312878.7 497515.7 267413.5 343977.7 501054.6 496810.8 0 515454.5 307839.8 942058.3 501966.9 933711.6 341926.8 422142.5 313349.1 246201.6 423315.8 508215.8 394924.7 428989.2 442312.3 362652.3 337454.2 561521.9 452009.7 567761.7 338304.2 655809.8 448389.9 546548.4 555802 397017.6 416628.9 483954.2 641606.4 473449.6 316396.1 502609.1 0 429111.4 424226.6 372839.9 0 574008.1 355301.7 470585.2 633133.9 469451.1 439001.1 317060.1 374529.4 318573.7 302426.8 397354 468306.9 0 775587.8 0 516021.4 77038.1 442580.9 291973.1 436235.9 193862.7 761646.8 91354 322392.5 511148.1 522052.1 536927.2 259265 371360.4 267452.3 518483.5 739232.7 408807.3 425577.4 551370.7 217.0718_173.7 - - - - - 217.0718 173.7 4 217.0788_175.9 390772.9 1084878.3 850442.4 886011.2 299468.1 291139 303838 330893.9 355288 338892.5 0 392114.3 422169.8 479977.1 405448.3 476101.8 473766 492478.1 576051.6 526081.5 537205.4 575572.1 545486.8 608937.1 639010.9 865928.8 835408.4 545293.8 604080.3 503435 703658.7 604391.6 638864.7 587693 1066811.5 648853.9 641905.1 754614 824684.8 613161.3 570603.9 746512.8 825577.9 465959.5 479856.5 545443.7 478224.9 467543.9 1020141.6 1011235.7 513539.7 681402.8 890408.2 836243.1 363739.1 316786.9 337826.1 414892.1 355116.8 354618 420582.9 381165.4 392083.3 0 412645.7 844483.3 495603.1 294470 448697.4 527407.9 593671.2 702551.5 265447 529611.9 878801.5 909537 573847.2 461053 610715.4 708440.6 607165.7 560096.7 767008.5 906833.7 691296 331739.1 843144 789091.9 486688.2 723057.4 798191.6 811028.8 509343.1 615449.4 577818.5 798192.6 742931.5 830729.7 854081.2 825482.7 682387.4 751346.7 752984.4 436598.3 337926.8 327736.5 378680.6 366985.5 389000.1 429170.8 405970.5 401485.7 416859.2 464487.1 451586.6 469889 455372 480934.2 538187.4 479589.2 0 522039.1 397983.3 795330.1 571154.4 458868.2 766038 584160.2 646223.5 625714.3 521809.1 573289.8 689096 550668.2 627947.8 1529690.1 761961.5 0 863272.4 522289 737551.2 917243.4 508039.9 698343.9 963333.1 758821.6 759731.5 719615.5 564898.1 236447.4 321854.4 437779 523726.7 384737.1 975052.3 524965.6 552209.4 418542.5 479455 556254.6 386938.6 368633.6 516254.2 645067.1 425221.8 1070700.1 167006.3 796027.2 465068.2 683465.9 734812.5 676096.8 627249.9 355238.1 466757 708813 663700.3 754446.9 456333.8 636631.6 708215.6 823343.9 776768.6 874084.9 761395.2 765807.8 666590.5 733160.7 697597.5 446761.1 725268.5 829637.1 745084.6 852516 1011522.8 970459.8 1008894.4 828859 229541.1 861519.9 867031.8 916884.8 254227.9 343231.8 325625.1 229225.7 271523.3 333914.2 372433.9 349841.3 296492.4 0 469984.5 424833.2 430852.2 432697.3 0 635653 458422.2 492414.5 553810.6 522124.6 930890.9 854045.9 438908.7 489479.4 486805.9 651140.2 608225.1 651262.5 657210.7 660075.6 792810.1 602360.2 0 735545.3 838467.2 773871.8 627543.3 819415.6 747715.7 801012 723648.1 869053.8 922721.6 836185.5 788611.2 217.0788_175.9 C14685 12-Dihydrostilbene;12-Diphenylethane;Dibenzyl M+Cl Unique NA 217.0788 175.9 4 217.0789_19.2 0 218120.3 0 162831.3 0 0 0 0 118156.5 0 0 100130.4 0 0 0 0 890752.7 551946 45077.8 52996.8 101916.9 44636.5 78550.9 39784.6 0 164790.4 102546 0 0 41922.2 156501.1 0 43008.2 107527.3 85181.1 0 0 0 132770.4 185014.7 867813.6 117599.1 77166.6 0 0 0 45015.6 0 354627.8 0 0 0 385142.4 0 0 2356.2 47485.2 152153.6 0 3118.2 30870.4 0 0 0 0 436215.2 0 626629.4 69006.6 380458.3 0 90482 0 0 514454.2 14449.5 0 0 0 152264.8 0 0 400389.2 447452.9 0 5697.1 55570.7 453301.2 122287.3 26242.6 481096.8 0 226629.6 902014.3 45149.6 382910.7 62157.2 41895.7 278170.9 277613.2 0 62564.4 54442.4 0 190780.3 0 0 0 382879.4 0 0 0 0 0 0 0 0 0 0 127498.4 0 0 0 0 0 248630.9 0 0 0 218106.2 0 139143.4 4368.7 170684.3 327102.8 7314.8 269038.3 0 158843.7 192214.3 706403.9 37475.9 0 656827.4 179100 157311.8 469271.1 0 0 116373.5 67886.8 101708.2 106283.8 290348.8 53701.1 43048.8 279780.7 119657.5 99812.3 0 137167.8 144018.8 627047.9 47169 529965.8 33479.9 256868.1 107932 509081.7 203105.7 563907.4 93332.2 75395 48400.6 73272.5 0 1315527.1 171660.6 338687.2 371687.2 82318.8 108192.3 124764 201874.3 302314.8 38218.1 75339.8 52326.2 141859.9 76283.8 108224.3 112868.3 0 221783.6 22508.2 54769.2 137199.5 0 68918.4 0 81059.5 80809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822562.2 525667 0 65371.2 0 432404.3 234040.3 0 0 0 0 349709.6 0 4724.7 184194.9 273480.5 0 0 353235.8 132327.8 34645.8 0 332487.2 413858.3 3553 257300 0 72674.5 366370.3 97400.6 217.0789_19.2 C14685 12-Dihydrostilbene;12-Diphenylethane;Dibenzyl M+Cl Unique NA 217.0789 19.2 4 217.0864_24.6 904613.9 2496998.3 7021122.1 7501653.3 7334419.9 3649994.5 11395811.2 10077598.5 3269114 2166468.6 12103512.7 11560094.5 5719300.7 6444266.2 10670865.8 7019683.2 6248910.4 2086067.5 1700487.1 3335154.5 3674508.6 7876025.7 10244361.5 11906257.2 2791707.5 6533305.9 6710267.9 10569476.5 5766672.3 6764438.1 3631567.4 4369899.3 3076670 8612583 6121419.1 6751395.5 2233673 3833495.7 11616761.4 2315176.9 0 3184183.3 2129342.5 5161417.9 5529022.7 9602622.9 2776030.3 2387298.8 6825338 6524421.1 2233783.7 1686696 6923731 6181083.4 2326066.4 1159620.4 6293457.1 2039436.3 9779971.1 10128173.9 3442044.7 17351881.5 8129292.1 9988875.3 10098793.1 4131396.6 3201879 13687448.9 3620179.2 1918944.8 5551235.9 1750208 2037541.9 2518594.7 6334338.3 6614944.8 5895619.5 5134673.1 3941984.6 3620950.8 6754478 15759483.6 2956602.4 11050698.9 9066939.2 5682673.8 2476370 6815754.7 2251964.2 3830489.4 10051721.4 9865693.9 1496568 6433315.2 1837736 9203568.7 1065438.6 4759137.7 5130113.3 3003197.6 3827140.8 5730084 5335647.2 9880789.3 2782290.2 5064057.5 3799075.5 1775977.2 3201070.7 4853376 11216271.5 9845524.8 3548321.4 7675737.9 5907497.3 4851885.5 4926145.3 11667738.7 6196471.1 1836455 3947869.7 7605061.9 1041374.4 5404344 1500645.5 1136036 3639519.4 7072014.8 12565838 8477031.2 7553878.5 1657913.4 1065736.9 1538744.7 1245076.4 9783454.7 9293942.3 0 6103054.3 7463952.7 10460743.7 1020798.7 10334584.3 6539979.2 4741306.3 15934316.9 10514020.3 11683878 1363741.7 3255112.6 5446530.9 3937193 6685397.7 5709344.5 5358698.1 5062239.9 4278641.2 6739139.6 4196715.8 5738897.4 4026597.3 4374027 5501011.7 4090394.2 4396156.1 33357957 3773026.5 4157098.2 6362869.9 7288429.6 6042068.4 4828595.9 5665925.1 5773779.6 4345527.9 5312891.7 4627353.2 5783751.1 4117044.9 4861196.5 4429015 18767259.2 4887034.6 4376913.3 4565394.3 4121587.4 5406997.9 4100297.1 7325340.5 4055854.3 4426711.3 4916902.1 4056871.7 4239241.5 4597725.7 6252778.2 5542973.4 6225232.4 4343503.5 2777766.6 5596007 5356813.1 3062593.2 8870365.1 10762813.3 8905022 13682861.6 11033761.5 13304105.6 4509987.4 3763809.6 6903482 2287921 8257002.1 4100560.2 10793899.5 4438371.8 8687756.2 5852434.1 5259207 1692638.8 4887167.7 7278525.4 5515401.9 6145205.7 1850294.7 11377955.4 13929363.9 10889390.1 5186402.3 3107956.6 0 6600281.1 853051.5 0 1022529.5 1582510.6 12300056.6 2015356.8 1128801.9 6436139.5 1853632.6 5865183.2 4328939.7 4710669.9 2058721.8 1579274.2 217.0864_24.6 C08744;C08979;C09006 Dihydroeuparin;6-Hydroxytremetone;Toxol;Eupatoriochromene;1-(7-Hydroxy-22-dimethyl-2H-1-benzopyran-6-yl)-ethanone M-H;M-H;M-H Multiple NA;NA;NA 217.0864 24.6 3;3;3 217.1081_151.5 1439064.3 756247.2 757478.8 761586.5 352253.1 700683.1 887441 564629.3 795200 988499.6 1093579.3 875167.3 719039.9 955790.6 906370.5 940866.9 840961.2 298532.5 629824.2 480114.3 590599.6 416572.3 409254.6 894682.2 557894.8 628983.6 743984.5 1329908.2 712885.7 1153656 759082.3 507248.2 765531 838020.9 771125.6 712047.2 673849.2 856939.4 741421.2 704718.1 603067.3 810542.9 995141.1 912679.3 1114532 720409.7 572992.2 379261.9 249405.3 1163611.9 707103.5 919125.9 720128.6 529918.5 792043.2 690255.4 738116.5 295830.8 641762.8 1019997 1193991.5 983084.2 474290.1 532445.3 445751.9 716472.3 671156.4 503138.8 387506.5 941893.7 484228.3 1252552.7 945383.6 785979.9 379962.2 650078.4 849617.5 388381 1298728.9 472747.5 692186.3 796543.3 950097.4 1065965.9 847350.2 934170.2 724381.6 706659.5 681306.7 1133423.6 588203.3 860872.2 913916.1 971564.8 776305.3 664226.4 1040505 781979.6 342238.7 1239563.1 1452650.6 1200501.5 1081801.9 958313.7 940410.5 821543.7 625306.5 872635.6 901353.2 687961 491749.9 375661 675817 854736.1 524174.3 387518.6 854662.8 680565.8 634311.9 608600.1 409054.7 993930.8 838304 682728.6 536061 673541.5 435508.8 781573.2 636380.4 990870.3 608843.9 808528.7 721828.4 943450.4 783865.1 972636.2 996499 1058346.1 667521 458160.1 841230.4 521628.8 143403.9 1141356.7 622906.8 817231.1 456353.5 773126 1018554.9 562058.7 689856.7 702162.2 441587 778993.1 803815.1 495374.1 1103890.8 327184 691658.6 755864.4 444669.4 499212.7 1104786.2 464820.5 874125.9 597112.9 714831.6 482650.1 569435.9 520490.9 544066.5 511032.8 1043672.4 840197.9 885941.9 615176.5 1275698.2 605235.3 904528 858998.4 760169.9 1044718.5 884947.3 983807.8 1233518.6 832351.7 874165.8 901584.8 1178893.3 988650.2 655687.8 404243 300605.4 1295572.4 687291.7 855435 1191468.2 857475.4 718716.9 1018387.3 713869.6 609962.3 600683.2 694210.3 1080107.2 638322.8 929101 473344.4 518848.3 954911.3 842738.7 559385.6 594556 974093.3 794912.7 1095899.9 1149933.9 1200733.1 264408.3 652048.7 715772.4 443077 1188519.8 1263171.5 648726.1 581749.3 1149998.6 921002.2 535847.8 975957.2 361131.7 650873.3 475054.7 1103683.9 935907.6 633535.9 406274.5 813967 351223.4 1041618.5 759632.3 748617.7 513746.4 1000341.1 930053.4 546461.2 902339.3 217.1081_151.5 C15676;C17486 HC-toxin;Coryneine M-2H;M+Na-2H Multiple NA;NA 217.1081 151.5 4;4 217.1445_125.8 817367 399745.3 556913.2 494486.6 567894 933835.5 476150.4 518561.6 552607.8 1337542.6 1028018.2 649541 397863.7 404737.6 522150.1 517136.9 530439.8 754546.6 1209031.5 590225.6 729236.5 372876.2 471716.8 628019.1 492257.5 605295.6 607134 1542529.8 1011519.2 734133.8 571288 551534.7 1440985.6 384922.2 357929.3 681298.8 641247.4 808505 457070.5 403178.8 599630.8 742288.3 1048618.1 499643.7 966766.4 562434.7 766632.6 463370.4 662815.4 667466.1 558741.5 419210.8 753243 589204.7 1275689.4 570809.7 581004.3 701966.2 560887.6 665892.7 951173.1 1420325.6 598184.8 1011699.3 1021629.4 658725.4 430697.8 320727.6 597782.8 502621.6 1604259.1 1332822.2 622692.3 514612.2 727356.1 597364.9 546792.2 606277.1 315933.8 671983.3 600803 584877.3 1001227.3 420923.2 577313.4 627578.4 466762.9 561317 653017.5 475508.9 802192.8 394881.4 502263.8 673988.5 442046.1 762552.8 872924.5 535271.7 587902 463465.6 559774 686615.2 742786.3 563321.3 1384745.3 963520.1 916095 947195.3 533639.7 1034464.7 466288.1 647881.3 605559.7 529958.2 848178.6 672626.7 952581 864115 637074.4 578303 367716.1 571731.8 649659.6 689566 591232.8 670940.8 422610.3 620205.8 513757.4 485020.5 430974.7 1261722.1 852175.4 809579.3 640831.8 951362.8 469946 257796.3 384708.2 342246.2 406341.3 851969.2 449866.6 508369.3 699760.4 613302.9 900239.9 927555.3 592311.1 460139.7 613657.4 597221.2 516544 298719.5 574382.2 453547.1 487735.2 500547.4 330786.6 786251.4 552373.6 561210.8 520188.6 680679 816389.6 1174824.1 564589.1 674162.8 962031.1 571988.3 441327.8 588941.8 543501.2 638365.5 539450.7 0 579996.6 653229.6 444823.6 628030 2062211 674482.1 562164.3 972026.8 1013548.9 725820.9 869899.2 698699.4 525513.2 855087.7 623041.2 555663.5 715065.4 678986 793004.8 435593.5 904597.4 587190.3 624943.2 316728.8 668368 536324.2 578328.8 654854.4 586322.3 556463.9 505150.1 312999 405412.5 705184.2 1008308.9 1578669.1 1041683.2 640124.6 686854.1 810041.6 1095216.1 312950.8 482980.9 951095.2 864350.2 802668.5 647396 508728.3 735087.7 775316.7 814150 443081 810147.3 289890.9 936023.5 625236.5 521941.1 908799.6 485822.8 397126.2 222127.7 751483 762893.7 702887.6 547911.8 1185983.2 751620.9 718849.5 604077.9 435391.2 363361.1 217.1445_125.8 - - - - - 217.1445 125.8 4 217.9088_37 0 0 0 0 1185702.3 554329 1099388.9 342973.7 759414.6 0 497595.8 0 0 0 1419181.4 0 0 1486015.7 994312 744072.2 1342091.8 2303009.4 3700340.8 1024371.6 1355077.7 0 0 2735313.9 924206.1 1239798.2 0 1094521 0 0 0 0 0 0 0 0 0 1642344.2 0 1548745.5 0 549129 1627883.1 0 0 0 0 0 0 0 1555259.3 850085.9 756288.8 1959151.2 1062233.5 1548282 970696.4 1869618.2 995865.5 1571289.2 1336785.7 1003078.8 1034276.8 1010450.3 1877479.6 2146555.3 761245.8 918665.9 1204757.7 933391.7 0 0 2157679.5 821906.2 915909.6 2211411.7 631533 2939348.2 923766.6 549224.7 657086.5 619479.3 1400480 769064 1483741.5 658825.4 3217464.7 1273529.4 1122815.5 565240.6 348079.8 1634503.4 552683.6 0 0 0 0 0 0 931530.7 1112991.8 1506353.5 657562.8 790671.2 1771112.8 1245000 762573.8 1004421.1 769473.1 1491259.4 1070178.1 882129.6 471407.9 3070794.3 2217670 986813 728834.1 1032274.6 0 0 704614.5 2615833.1 0 2089015.1 2316257.3 674155.7 716280 0 719050.5 3325135.2 779826.9 0 888488.5 0 1201531.1 1871862 371429 609056.9 944209.9 885720.9 1714349.2 1305272.1 0 0 0 0 0 0 0 0 0 0 0 0 0 529960.1 0 733032.4 0 0 0 450790.4 0 0 0 0 496907.1 0 0 0 0 0 1400811.1 1052258.7 1128913.3 961532.4 1591956.9 2234141.8 0 0 0 0 975776.7 0 1007060.6 967259.7 0 0 0 3212359.9 930267.2 2188061.9 0 0 0 0 0 0 307820.7 742708.7 802287.6 2138782.7 1032378.3 1141123.3 616821.1 1342012.3 820401.7 795749.4 1470304.1 1158523.7 819287.6 1148653.6 580096.6 826929.1 419535.7 1550237.3 523451.1 1254017 0 0 1067029.5 1466227.2 1013853 799922.7 495423.7 1869956.4 2137578.4 2931858.1 729601.8 2768684.8 0 1886592.2 2461655.1 1231723.4 2023096.8 1405755.5 437551 1953007.6 0 0 0 0 0 217.9088_37 - - - - - 217.9088 37 4 218.0332_22.6 37190284.1 15635145 41482444.9 43326682.1 62292839.6 41492481.8 77202998.8 65433944.9 40578578.1 31920527 76976828.9 75683070.4 50997872.5 50994320.7 73282384.1 56774617.6 49919697.8 38225513 30084785.9 39867656 43127529.7 63398668.9 70114805 69933739.4 42389033.6 43394989.1 41343562.5 74326637.1 51315579.9 38870362.2 45838301.1 45342193.6 38518138.6 57832954.6 36586233.1 63166272.1 32220912.7 44494643.4 82264849.2 37076152.7 26243265.8 35837831 34265652.1 51730369.6 52952435.1 70897205 36877290.7 36122158.3 42553744 39794606.4 14949575.2 15997472.5 43685547.4 37617184.1 37924580.2 37134479.8 55529856.3 38417324.6 73094242.8 68749961 47379754.9 73299412.8 67208480.5 72741597 72695902.2 49289139.4 40282458.2 84258515.6 44225361.2 39339384.6 41228162.6 35870792.8 36832095.1 39856021.3 39294508.2 40693619.7 51480449.5 72557728.1 42455222.1 46464752 45361832.9 91316846.9 41327554.4 68373449 67725044.1 54190530 39095638.4 57637408.4 41562245 49164067.1 69445255.2 34464851.6 35370791.3 54576441.3 33502262.5 59171734.2 35038208.6 35826846.1 35587251.6 13481171.2 20719344.6 38479301.8 37091620.7 68145844.6 40057632.1 66378546.6 45915497.8 33160061.6 42604837.7 43502470.5 66681678.4 71516840.9 45632237.4 55555131.4 44978931.2 46447313.6 43682491.3 73126367.9 53631125.1 35794724.8 59364826.8 49391126.1 36418291.3 43862606.7 38555956.1 36872829.5 31754720 60668535.7 75317476.9 65852423.2 59642752.8 31384320.4 38912794.4 38727881.7 34223287.1 69635286.9 71392989.7 18806115.1 57128083.3 57783736.5 65588764.7 34142069.3 65191426.4 53599049.9 47470008.8 82724697.6 52421522.6 60295633.9 24703830.8 16401438.6 40925164.2 24365878.5 67042584.3 56724106.8 50897656.1 50811683.1 36599393.4 73542118.1 37216239 40869516.8 36992755 39672063.5 52990137.2 36739383.5 40608186.5 32505081.1 32619416.9 39148704.3 68528648.2 86873640.6 67730686.7 50717108.7 66695467.1 52378883.5 29573003.4 60280191.7 39351955 67453153.3 39180235.9 48260939.7 43677118.1 43487845.1 51478597.2 43167256.8 60474204.6 37405898.6 85471258.7 35386697.9 85836655.7 41107865.1 42433537.9 63149004 35123118.7 37855905.1 45905042.1 67845244.7 58219263.7 38879119.6 19475893.6 16941386 38186938.8 37183464 44423192.4 71025046.6 72664317.7 70896856.4 78708429.8 70403684.1 74414101 41605272 46298822.5 60540760.4 37454663.1 63605566 44286607.3 77065497.7 46631328.6 62192735.8 40731433.7 47510896.7 38316209.7 47030474.1 41584125 39912563.9 47375781.2 48934015 69174171.4 73668575.1 75311222.8 48114450.2 43638888 29980347.7 46515555.2 43934588.3 21089728.3 36887701.4 35744195.2 72476190 35229253 37329512 54868224.4 40686948.2 49970728.1 32726887.9 33264115.7 16341752.9 30664217.7 218.0332_22.6 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+2] Unique NA 218.0332 22.6 2 218.8008_30 0 1498517.9 0 0 2255657.6 0 2066912.6 2167955.9 1261769.4 2378484.5 1645961 3317442.5 1658676.2 1758572.8 1771734.8 2264936.2 1489674.4 2717116.8 0 1651366.8 2087634.8 1536711.9 0 2837549.6 1818538 742090.3 446754.5 1205556 0 1929933.3 1705973.1 1911313.5 1686768.7 1595054.2 0 1623278.3 1579321.8 1640100.4 0 2573618.2 1318731 1792483 1774722.2 1525145.3 0 0 2716953.5 896501.3 0 1499330.3 5023958.2 0 0 0 0 3574228.2 1457704.1 1881106.6 2272223 0 0 0 1914493.4 1413443.2 0 0 1428432.9 0 0 2002878.8 2102691.1 2533005.5 2160973.8 1834605.1 0 0 0 0 0 0 0 1066209.6 0 867937 0 1784796 1693216.4 1887552.3 1184286.8 0 0 0 0 3485898 1676844.7 1410628.9 0 0 1394386.4 1556758 2067390.6 0 1435650.2 2310286.7 0 0 1685843.6 1614577.7 1369238.4 0 0 990905.2 3675172.7 1608062.8 713998.2 1294291 0 0 3902759.3 1977765 0 0 2264954 0 0 0 0 0 1730722.7 0 1454854 0 1040904.9 0 1727748.2 0 2503616.5 0 1610513.3 1603278.3 0 2375822.9 2833443.3 1845033.6 0 0 0 0 0 1543046.5 1642460.9 0 2090906.8 1762208.5 0 1979465.1 1328832.9 2603864.5 2243114.4 1170249.3 1563699 1716470.5 1236421.8 1518915.4 0 0 1347148.7 0 0 0 1859278.2 0 0 0 0 0 0 0 3102395.3 0 0 0 0 0 0 0 0 0 0 1498510.2 1480269 5072688.7 1097334.7 0 1338143.9 0 0 0 0 0 0 0 0 1910740.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2898160.2 1396179.8 0 2047096.8 994565.6 2020332.6 2686854.6 0 677891.6 1497917.5 3753038.5 0 0 0 0 0 0 0 0 0 218.8008_30 - - - - - 218.8008 30 4 218.817_29.4 3185668.7 4475770.4 6414934.7 8005313.7 0 1966861.2 0 0 0 2135378 0 0 1557113.3 0 0 0 0 0 2791993 0 0 0 0 0 1693918.3 7099431.4 5403595.7 0 0 0 0 0 2110594.2 0 0 0 0 0 0 0 0 1816455.4 0 0 2144271 1953964.6 0 0 5989366.1 4949902.4 3540243.3 0 2451632.2 0 2872402.4 0 0 0 0 0 1813729.2 0 0 2061880.4 2466353.5 0 0 0 0 0 2799053.7 0 0 0 4371088.6 3039082.2 0 0 0 0 2546575.1 0 0 0 0 0 0 0 0 0 0 2969910.7 0 0 0 0 1642251.2 9666734.4 5147489.6 2109645.8 2302105.1 6089479.4 5473677.7 0 2455945.6 2077325.3 0 0 0 0 2345476.8 4971028.9 2414248.3 2612779.3 811376.6 0 2496861.8 2898196 2720742.2 0 2448928 2203817 2339070.7 8280004.3 1827666.4 0 4622108.9 2030349 0 0 1577445.6 1798197 2321385 7619475.2 0 0 4585901.3 0 0 1779980.7 0 2870485.7 2223575.6 2531241.1 0 0 7686727.1 2256483.2 0 4612826.7 5682694.7 6636495.5 825095.4 2374399.7 0 974140.7 2924399.8 2276395.9 2141506.3 2182254 2627456.6 2269431.1 2059424.8 0 2790710.7 3734391.2 0 2460959.7 0 1757055.6 2669909.5 3718751.6 0 4971597.4 4998834.4 0 1612364.5 2974013.5 2448443 0 1739287.5 0 2486437.8 0 0 3482413.9 4947683.6 5894981.3 2508639.7 3671586.3 1748521.8 1920653.4 4406340.9 2490639.2 3502469.5 0 9270167.7 6708278.1 1965643 6659172.7 4318983.2 4001298 2199790.7 0 0 3220077.9 0 0 1730023 5901066 0 0 5092149.5 0 0 0 2787360 0 0 0 0 0 1736162.6 2566934.4 0 0 0 0 1964058.9 0 0 2919655 2594009.3 2407613.2 205781.5 4724535.6 3515013.5 849781.7 3643087.8 0 4876208.6 0 0 5258405.3 2351303.4 0 3141128.4 218.817_29.4 - - - - - 218.817 29.4 4 218.8741_22.6 91631606.1 32448011.8 52454360.2 53400972.1 70270131.6 71441037.8 76712073.2 65530077.1 73357299.6 65487908 87820374.8 80294846.3 72969966 65724942.3 77483556.2 75048101 75679450.6 68899041.4 74423775.6 70541835.9 82350073.7 70258177.3 68218024.5 84959528.6 80172770.8 50622493.5 48409087.8 66800222.7 81448497.9 82704484.2 71693348.6 69840439.5 82227277.2 66094678.6 63940088.2 72301867.5 71441719.9 77825601.2 73228976.3 71601546.4 74344085.7 67917375.4 70058367.4 64406046.3 62523772.1 77151906.1 71860900.8 66550085.6 48514582.9 45802693.9 28878860.2 35147397.2 56251179.5 49224014.4 71783134.8 79019355.6 78110884.8 71923141.5 78888808.5 71722184.5 79996118.5 83738420.4 81034180.9 69658671.5 79949769 85341492.6 72843326.2 78534161 87286349.5 81565205.4 72078743.8 69668476.7 70617815.1 82554319.5 47241904.8 49383498.6 72317957.4 81211826.6 73945001.8 73121504.9 76105827.5 85960936.1 82842144.6 72893852.8 73223764.4 63269129.2 72819383.9 68739220.6 68833114.1 61835897.3 76898614.6 64906153.4 57461671.5 73471315 68572178.2 66167840.4 65028116.9 44424396.1 45145496.2 31728096.6 43077435.9 50700743.5 49627392.8 73973309 77331504.8 73238722.8 77214493.4 67295817.6 78848019.2 73125015.3 79786644.2 74557336 81004082.1 71237918.4 78977858 69512839.7 82292593.7 73392581.3 67907732.1 67425626.1 67950029.6 85202766 69437368.3 54721130.6 75082899.7 71509954.1 82497577 69150803.8 72812766.8 68067163.2 68736540.3 70554957.9 75519549.4 72196552.2 67694985 74332683.3 70630407.9 46406249.5 70406341.3 69811562.9 73644476.4 69043463.8 66575640 64731774.1 76598451 94710759.4 67177568.5 75303013.7 52046544 31685837.1 54519001 33388812.3 68211745.8 67387961 67836214.8 67462117.3 67454575.5 63381891 59171668.5 75886801.8 63012563 68649397 77759667.7 79814932.2 93682417.2 74191427.8 68556934.9 74058388.5 83405991.2 82639800.2 72800133.1 81594370.8 81370433.2 61199738.2 41103447.8 77629505.7 81804935.3 79096438.4 68916575.1 79476907 82605560.8 70102768.8 68320738.1 75035365.8 64698240.2 67616344 78984100.4 63953312.7 78108073.6 74596213.7 67855346 73174179.1 65616837.8 69891158.4 73824637.8 70887912.1 72953752.7 48489087.7 34601824.2 36418613.5 50013249.1 49762227.4 81969049 81048880.5 81908055.3 76481205.4 80961164.9 84843537.6 80482943 81060117.4 78634399.5 77115347.3 74959678.3 78281524 77530999.6 80114785 71373257.8 76910608 73077946.1 78635872.9 69981689.5 78486585.9 54246569.6 50350101.2 77735666.6 72276194.2 84168441 74571368.2 72225960.4 76524476.2 75439903.2 57571723.4 65723414 69840877.7 40894288.4 66460880.7 65578857 70335662.6 73961398.6 72264676.1 73796154.1 67832048.5 62860628.4 47592266.8 45114590.4 35165408.9 66284687 218.8741_22.6 C18145 trans-Nonachlor M-2H Unique InChIKey=OCHOKXCPKDPNQU-DFACZZRHNA-N 218.8741 22.6 4 218.9051_36.2 0 0 0 0 5093004.2 0 0 0 3535420.1 3065908 3416851.7 0 2354136.2 2888220.7 4619222.6 0 0 3419424.7 0 6997994.6 3470850.9 3446981.1 2003742.5 2440010.1 0 0 0 6120668.3 9844807.8 4982315.7 0 0 0 0 0 0 0 2639358.8 0 0 0 0 3983054.2 0 2792953 0 4948126.8 0 0 0 0 0 0 0 2556165.7 3547753.9 2024238.2 2699575.9 5394094.5 7275371.4 4369990.6 8157568.2 5696671.3 3298536.2 6170339 5074678.9 5580538.5 3515869.2 8667680.5 10437363.3 4479061.1 4866375.8 3120520.5 5172606.6 0 0 3180157 5164890.6 2666728.2 9090546.4 4310816.8 12477932 5408656.6 1745763 0 4085366.5 2926967.7 4226737 6386906.2 2392904.8 3225054.5 1666039.6 2199020.9 2182225.3 2318392.5 2872373.4 3195053.4 0 0 0 0 0 0 6896488.1 7118292.1 4554607.7 6142255.1 6943196.5 3394558.8 11258636 6053953.5 6537407 7992283.6 4675343.6 7053844.6 4312914.4 2669009.8 0 3620805.5 0 0 3047682.5 1385593.6 164467 3172431 0 1003591.8 1494747 0 4666503.7 5512042.7 2109449.2 3734916.3 5675088.9 5063488.7 2438192.9 3560362.9 0 3324148.4 3374720.8 2851022.9 4460437.2 4468962.5 3401386.3 0 3872992.3 0 0 0 0 0 1988809.7 2932961.3 2113900.8 0 1824151.8 1969261 1705806 2138284.1 3248060.5 3551925.2 4210177.9 1532339.2 0 0 0 0 0 0 3543422.1 3705922.6 2945468.6 0 0 0 0 7940371.2 9352910.5 5608549.5 9717267.7 0 4337592.1 3364343.9 0 0 0 3608603.4 0 8697625.9 5639695.8 4636742.7 3451842.4 3738047.4 0 5599730.7 0 0 0 0 0 0 0 3127053 4027316.3 3968904 0 7661326.2 8733980.1 3142095.1 4186600.1 4636645.4 4149541.4 9272760.4 7734299.1 5957976.4 8518879.4 4723374.6 6566689.2 3838572.6 0 2892230.3 8810970.3 0 0 7365122.2 5612626.4 0 5169999.4 4395123.2 3636822.6 4265954.3 1929871.9 2096358.2 2352277.9 592106.7 2223968.7 2629965.3 3611731.8 2320529.4 2251819.2 4051864.4 1600358.1 702054.2 0 0 0 746280.4 218.9051_36.2 C06550 Arsonoacetate M+Cl Unique NA 218.9051 36.2 4 218.9137_37.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1392732.4 0 0 0 0 1295345.9 0 0 0 0 0 0 0 0 0 0 0 291833.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218522.5 869164.9 602863.1 1503541.9 0 939025.5 0 0 895619.9 0 0 0 0 0 1182719.2 0 0 1391382.3 0 369980.5 1749386.1 0 0 0 0 0 603149.4 0 0 0 0 0 0 380442.3 566038.7 0 0 0 0 0 0 0 0 0 0 0 0 0 899889.6 0 0 0 1758135.6 0 1427025 866219.8 743740.9 0 0 694771 0 0 0 0 0 0 0 0 709939.5 0 0 0 0 0 0 614742.2 0 493120.9 0 1048025.9 547308.9 2031519.6 1402923.3 559567.5 1195066 0 437732 0 0 0 0 0 0 0 0 0 0 0 0 0 591519.1 1750593.3 0 0 0 0 0 0 0 0 0 629961.6 0 0 0 0 0 0 0 0 979940.1 1307179.4 0 0 0 0 0 843245.4 0 0 810025.3 345289.9 0 1178973.6 0 0 0 0 0 0 0 0 0 524049.8 864800 0 0 0 0 0 0 0 0 0 897377.2 0 984534 603884.2 630762.3 0 0 0 0 0 0 884555.4 0 0 0 633320.4 1254458.4 751838.7 836749 963175.7 249304.5 0 2206692 1403071.4 1426468 1334707.3 0 0 0 0 0 0 0 0 218.9137_37.2 C06598 245-Trichloro-25-cyclohexadiene-1-ol;1-Hydroxyl-245-trichloro-25-cyclohexadiene M+Na-2H Unique NA 218.9137 37.2 4 218.9499_165.4 14917329 25093135.7 7996581 26722836.6 22979127.3 22582978.7 15410288 7609280.7 15793303.2 23164761.9 7830163.4 15274986.3 24125685.2 23702545.4 8136435.7 15320094.6 7802525.3 7627661.6 30732329 31826413.4 15747158.7 7533998.6 7995710.2 23821920.5 22608250.2 25676912.6 19385391.2 14849634.3 7464124.1 22027270.1 22539717.7 22472719.5 14893041.1 23079305.1 14315014.5 7677317.1 15191451.9 14864686.3 14654348.9 13627383.1 22837959.8 31509574.6 22991460.4 31049968.3 23465473.9 22641370.7 30735357.4 30620319.4 26873432.7 19458267.6 19064237.9 18232762.6 9712331.3 9369898.7 26018776.5 26378916.1 15870702.3 16495778.5 16576970.1 26801364.5 16244034.1 15569833 25714809.8 13756481.8 15029421.9 14957835.5 27067755.4 15362098.4 14722974.8 0 14795446.4 4939893.4 15320413.2 26819499.8 17038555.2 17562554 25616943.4 15612795.5 26281438.2 26276171.7 25556135 26331815.2 15552133.8 27102693.2 16639532.7 27545924.9 16502683.4 27168608.9 25827731.1 28139331.9 14387793.3 27081912.4 25732548.8 27643857.2 28011250 25897141.4 14068409.4 10419347 18090372 16715033.7 8374682.6 16224305.9 22005183.3 19181322 20255334.7 12278302.9 20644565.3 28377727.3 11843583.8 28831536.5 20555304.9 20610889.5 21023537.8 12747334.5 19092009.9 20826735.8 28465032.6 28172001.3 28732068.4 28491324.2 20977768.9 12318544.5 4916957.1 22806498 20638057.4 29602017.7 11953640.1 29299999.5 20325296.8 12436919.8 4884126.2 20603886.7 29430210.3 4186703.1 21746979.2 26818841.2 20949246.8 10286832.9 4653703.4 28805848.4 20324991.5 12263124.3 20014216.2 19790332.1 12292114.9 19789531.3 8440925.9 16086315.7 21094655.1 24294880.6 11257942.7 12089836.2 22288539.6 14295934.4 20735386.9 6516076 22709780.2 14905110.4 30297364.3 21454234.2 13772330 21304715.9 22594173.3 22218242.9 28630111.2 27511527.6 21791693.5 14114377.9 29127727.6 5925082.6 29746006.9 14215012.7 6010208.8 24883923.3 11379768.9 5727713 29037994.9 14202201.1 21448748.9 13995964.8 20989039.9 28863840.1 29401125.7 13189630.2 19581004.5 6217455.8 21164849.2 4790783.4 13686050 20030832.6 13565505.2 29474787.5 20386706.9 22140818.2 28768315.6 13401640.1 23084831.5 23928452.4 23211672.8 19060779.2 20907315.1 12835396.3 7586708.3 27073573.1 26407422 17173423.1 25031787.8 27913003 27584784.8 17937559.6 16582032.3 18083535.4 27307118.8 26482194.9 25653715.2 26989925.8 17637605.2 26477941.9 27147336.5 26978542.3 27636893.8 16347880 19933607.1 19973957.2 25786660 8251537.6 17232925.6 25842076.6 17422228.5 26614723.3 17666793.6 15806384.4 17912063.9 16267103.7 25523483.4 7349901.4 17670060.1 16361209.5 0 14962366.6 7501567.6 7696408.4 7296955.1 20721079.4 20742937.9 12505314.5 25514534.5 218.9499_165.4 - - - - - 218.9499 165.4 4 218.9634_188.7 6378067.7 2327178.5 2417555.3 2507008 3239694.9 2770099.3 3037426.1 2880059.7 3335484.8 5362780.5 1831708.6 3283425 3287163.2 3241106.5 3419568.7 2440912.7 3280783.2 2886429 2232644.1 3108954.3 2912934.3 2508994.8 3745014.8 2967248.7 2892119 1801877 2187928.4 2416222.5 2507506.6 2135139.5 2792668.4 2551430.9 2350168.4 3208378.9 2603095.2 2318637.5 2377803.7 2576540.5 4239138.6 6087219.1 6387828 6767873.3 5692384.2 5591611.1 5225306.7 5417775.7 4644357 8484515 4612197.3 3813294.7 3283049.1 1316180.1 1686449.6 1241460.8 3320443.1 1769582.8 1577569.8 3023607.5 3104168.7 3862414.8 4823505.8 1574467.4 1612920.3 2466594.5 1983073.3 2940729.7 2165025.2 3044091.6 3135905.3 2764977 2383467.8 2882178.9 4384264.5 3602929.6 2932608.6 2081297.1 4403188.7 3955479.7 6872849 4877909 4435773.6 7387099.6 4719047.2 6205202.3 3982682.5 7283146.1 3926449.9 4536498.3 3630553.6 4134182.1 3182977.4 5916747.6 4032142 5337944 4732671.8 4254611.7 4286578.9 3700117.9 2505107.6 1560122.9 1634112.9 758813.9 3319228.1 3105861.6 6327643.2 3267332.4 6676009.4 4406128.3 3877259.2 3794671 5214260.8 2664089.9 2775191.4 3682855.4 2675881.7 3979606.8 2524933.7 6268017.8 3555427.5 4475669.2 4699841.8 3231068.4 8106818.5 3333205.4 3811765.3 2385398.9 2755661.1 5190187.2 2701764.6 4963245.4 5252508.5 4091520.1 2865024.2 3209658 4947645.9 1819679.7 3874162.3 1190849.8 3711141.6 5365947.8 3698429 3068835.1 3676354.2 3702827.7 2992008 2582757.1 1437933.6 1151763.9 970251.9 1487585.7 1511552.6 1538019.5 3027208 4303765.3 1697472 1210153.2 3902216.9 4087496.6 7694866.3 5425820.2 2964692.1 2982508.4 3508517.2 3710813.9 2300024.6 4929028.5 3351253.7 4166242.6 2273468.9 3371937.1 5096089.4 5760177.6 3595453.9 2626393.1 1497973.1 2640684.1 1543057.9 5557315.3 4050839.1 3742793.6 3382128.5 5947503.2 4780930.3 3250509.1 3126781.1 6548650 2782600.2 4554825.8 4587843.5 4660916.7 5133786.1 6918710.4 4285330.8 4925550.9 4140596.8 3757047.4 1565533.9 892245 875657 2863399.3 2514693.5 1264511.2 3292262.9 2837453.1 4349415 2352482.4 2308470.8 7086174.6 6489143.9 6154884.4 3299982.7 3579582.5 4645187.4 5600454.9 6960631.4 4432002.1 4413204.6 6545820.9 5400760.9 4347816.3 2329260.4 4605906.8 3603683.7 2226069.9 3117060.5 2746068.2 2070428.7 4448357.7 5201379.7 3776948.1 5960589.4 2490634 3171594.1 4860307.3 8441167 3119679.6 1312254 2605519.1 2017075.1 2061525.4 3834443.2 1799128.5 2056991.1 2277468.2 2868989 3234604.1 3758892.6 218.9634_188.7 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M-H;M-H;M-H Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 218.9634 188.7 3;3;3 218.9823_27.5 3080168.4 30797547.3 9854111.4 9759642.4 839753.6 1638555.6 4175959.5 1483399.9 1543472.9 2113690.6 797408.8 0 7103595.7 1778244.2 1368230.2 2163368.9 1284054.8 7725559.8 4770211.7 4617422.6 2812917.8 59648.3 8227067.7 481038.2 2395020.1 11430954.2 10299997.8 2617234 2577690.4 6200005.7 3926900.4 2368834.2 2394486.6 5122247.4 0 1621716.8 5275049.8 1044968 1094525.9 6724746.2 4865230.7 4962788.2 1501588.3 1381007.9 203107.6 1273738.9 1860736.8 2277707.4 7471709.1 6565874.6 32701429.4 35289837.4 13797728.8 12764506.2 1418813.6 4723570.6 3741384.9 1947873.9 1716836.4 1835757.8 1460316.6 0 2172369.5 1699305.3 2550337.1 530896 4810089.1 1701832.4 1494511.9 1625755.3 5227011.9 3930638.6 1210384.5 1967967.7 11443626.2 9914513.2 1693159.2 1146105.9 1318359.4 2305195.5 974693.8 2064242.7 3600732.8 1568720.9 3698126.1 2307983 2891445.4 3183257.7 3083088.1 4309097.1 6398358.9 3676893.8 2063861.9 1794806.3 4870635.7 2127754.8 3006637.9 7781973.7 7411075.2 28020953.8 33669558.7 8973941.4 9670976.9 586114.7 1490393.3 8295204.8 3611256.1 2592869.2 2608636.7 2053334 3546229.1 2577804.2 2933637.9 2312866.1 2675478.3 4498751.3 2547819 4115680.4 2599114.2 1542348.5 2125877.3 1321669.6 4152818 8289872.1 3664273.8 2247309.8 1599577.5 4643048.2 1979439 2992010.7 1637294.2 1959468 2533470.7 2240790.2 1208149.8 1936799.7 3417997.9 644858.1 10822314.4 2645614.1 5630518.6 2156255.1 1386356.2 3199654.5 3888423.7 1433810.6 8302871.8 8371370.7 32304727.3 25728852.2 5647765.9 4227403.1 3802620.4 0 2359729.4 1426297.5 733875.3 735394 1252094.2 0 0 6733851.4 3562966.9 1328125.9 1960222.3 684636.7 7814804.2 1962385.8 5893687.8 4148531.9 1873828.5 230656.6 7810251.6 6626658.6 2439208.9 0 4399614.8 1605942.1 1234749 2913642.9 472078.9 0 4369932.2 8516783 10194019.2 5946871.4 0 2757714.7 0 2001351.6 4552148.8 1849397.1 9973105.5 1345494.7 0 0 4093999 2284132.4 26978059.8 28268394.7 6147229.7 6020043.3 2603749.7 3127778.5 0 0 0 0 0 0 0 303531.5 0 0 2610794.1 0 6035808.6 0 0 0 1439165.6 228148.7 7200237.3 6509590.8 2909383.4 460198.4 0 0 5909319.1 553247.2 805960.2 3535954.7 0 0 0 17703356.9 2619685.8 0 0 8555466.5 0 5548971.6 6077482.7 2611502.1 2318761.5 13137872.2 3059642.8 218.9823_27.5 C18819 Cloxyfonac-sodium M-H2O-H Unique NA 218.9823 27.5 4 218.9926_18.8 0 0 789522.6 0 504433.7 0 0 76498.9 0 0 0 286440.1 433103.1 5253.2 0 0 1249121.6 501780.3 300354.8 273660 1678191.8 609347.1 168943.3 15649 0 0 0 0 551838.7 0 21917.7 44681.6 0 15498.9 44016.8 0 1117368 0 5412.2 30755.1 3207.6 29676.1 8424.6 174345.9 622747.9 201964.5 488346.1 299815.1 1013432.5 405808.7 0 0 0 0 313768.2 0 459411 0 658108.7 455446.9 494678.5 219217.7 320990.6 0 0 449920.5 604765.9 0 0 224632.2 0 0 283229.5 0 0 0 110427.6 377980.5 344368 0 1019016 1889324.3 0 271432.2 626248.8 0 0 0 506404.8 926699.4 0 0 611689.2 0 50779.1 0 351914.6 0 0 0 0 0 0 108038.1 101611.8 1148426.2 113733.2 139945.8 0 147461.9 546221.9 0 102896.7 149114.8 1590662.3 152857.3 109607.3 147620.4 90882 123037.4 106918.1 141493.1 699011.3 0 154379.4 0 113175.2 110723.7 113935.7 1376868.9 77670 581421.5 107557.3 809594.4 644665.1 92790.3 289312 0 110496 77724.4 127501.9 124943.6 592230.4 0 619075.1 255932 0 0 0 0 0 0 993908.6 1669128.6 0 0 14215.7 88783.4 76161.1 50492.5 474716.2 628297.2 1179280.8 33900.8 349000 104652.6 563797.7 710903.6 37661.5 371256 795778.5 85020.4 89297.8 0 0 1375078.7 550536.5 56428.1 407857.3 81415.7 510856.3 105253.4 44996.7 253284.6 72519 369992 80679.5 72976.6 83358.3 0 56946.4 75973.1 115109.7 121805.3 93025.6 101436.4 0 0 692676.3 0 0 0 134688.6 116727.2 92138.3 148750.1 0 102582.7 144357 114246.5 554422.4 233339.1 1742044.5 112206.5 127046.2 117730.5 828702.2 164677.5 224490.2 0 162512.2 118762 0 0 131331.9 182452.2 249302.9 1173671.7 1084944.3 209148.9 213206.3 404329.9 149866.6 112689.9 0 116551.5 142403.7 144865.9 90484 117149.6 0 427070.2 577255.7 0 1523317.6 0 0 218.9926_18.8 C03223;C03233 34-Dihydroxyphthalate;34-Dihydroxyphthalic acid;45-Dihydroxyphthalate;45-Dihydroxyphthalic acid M+Na-2H;M+Na-2H Multiple NA;NA 218.9926 18.8 4;4 218.9968_33.9 0 3027240.2 2650870.1 2304481.1 0 8395149.8 3038315.7 0 13295937.3 10495738.8 0 12745335 14449003 5129027.2 20724082.8 0 0 0 0 7740689.8 0 133272.7 4287875.4 0 9606134 1990398.3 4572980.1 0 435000.4 3378242.9 0 1987140 15905397.4 0 13881387.4 12572860.2 0 6169090.4 0 25678129.6 5422148.5 17559809.7 18324968.9 4795297 10860532.8 13295609.2 0 3583063.9 0 637672.3 4668077.5 6754149.4 1788580.3 1636010.3 0 26030791.3 12090358.6 13336179.2 18412019 1535894.5 693033.1 3979366.5 23272451.9 0 645248.4 1377283 8642185.5 2098120.6 14843644.1 0 1214463.2 541643.1 2761377.5 31488855.6 1144189 1954158.2 0 3096093.5 0 1677536.3 836013.2 1924994.6 9374984.4 3031260.7 888000.2 9069565.8 0 8724035.8 1338654.5 0 6610394.5 1697172.2 3056876.2 29586518.3 0 0 620059.2 2008727.7 2881624.1 7349188.6 6015792.3 2914502.2 2865107 3338530.3 0 0 9499730.3 1137086.3 39701412.1 0 1655688.9 5404467.9 1273268.1 2792482.1 3172753.9 1847242.7 3155761 1262908.4 3419302.6 10492396.5 1897619.9 1096899 1763161.9 3538083.9 0 902363.2 0 1058200.7 1062781.8 0 1401408.1 3735174.6 3295387.6 8163296 1807213 2992905.6 9684165.6 0 9671027.4 54477569.8 2131497 2467303.2 1722672.1 1417251.9 2159151.6 847730.7 3375869.2 4249558.6 3949237.5 3921014.4 1942840 2484342.6 1772664.2 0 53976638.4 3939963.4 985105.3 426351.1 266742.8 2219483.6 732529.3 1124252.4 853790.1 724737.3 1640150.1 13116418 48817613.8 1343035.6 1058633.4 1367129.5 399769 12673173.3 494290.9 7878377.9 2451901.9 0 850901.4 3774199.5 3388697.9 11414404.5 921119.6 8870502 989936.3 300475 1540493.7 7773402.1 1393656.8 16707389.9 2446299.3 0 1540409.7 6367240 651117.8 2564058.8 1351062.3 11878406.3 3866051.2 3959237.1 4887921.7 2802328.2 1430514.5 1230476.8 32498654.8 44163206.5 9344351.8 37384299.1 915814 1120518 427423.6 0 754755.3 1898577 1147929.5 1135908.3 2824110.1 8323940 1659390.9 0 3718024.6 11632185.7 0 1003468.6 1306231.2 1638527 39322505.7 2172289.3 1059888.5 2549143.4 1034131.1 1092550 0 937258.1 4601732.8 1001579 4435271.7 8939798.5 709225.3 2570802 2614934.1 1301690.6 1991127.1 889920.5 0 1655283.2 1781399.8 2542549.1 2171112.2 218.9968_33.9 - - - - - 218.9968 33.9 4 219.0153_256.4 1422451.6 846351.3 867918.5 730612.7 981946.9 1094980.3 597328.5 813769.2 1090010.9 2044298 1114140.8 773173.3 931923.9 639960.7 836257.9 1024380.7 1155489.3 1081827 1297389.2 1507272.5 1929309.1 1080714.3 572822.6 886372.9 1115935.5 982727.8 792922.5 1211150.3 1322353.9 1306816.6 1361943.3 1187545.2 1486649.7 1587340.4 864796.7 1141542.7 1234839.3 1243939.7 707587.2 1382805 402542.5 1078796.7 1404921.2 1031693.5 1417719.8 763656.6 1172309 813620.9 964860.8 964349.6 791532.9 669643.9 817544.2 942056.3 1209556.6 952445 1486484 1331446.9 872779.7 1180522.1 1110474.2 1337528.1 952123.9 914796.3 1213690.8 1307027.9 892255.7 828033.9 1109301.2 1707364 1304051.1 1570824.9 974142.2 996048.7 859860.8 779742.8 706361.7 1068166 1768221.7 1553362.4 1047176.8 1184213.4 1643452.7 1162339.1 948130.1 312607.8 952421.4 858127 1159444.7 1177115.8 0 913844.3 850563.1 749889.2 1127254.4 1267754.5 1903235.1 811852.2 769453.5 630785.1 751631.9 715413 720197.9 528552 1615284.5 1076396.3 1167684 1026107.4 1526876.8 1322313.3 759801.3 1280526.9 1141619.4 866650.3 1540617.1 588475 1405224.8 1115819.7 1286464 1125899.2 120044 1251965.7 1026772.3 790436.4 1274410.2 1647203.3 1476377.6 900627.4 1063243.2 1045728 0 1268874.4 1083880.8 1258896.9 1140307.3 730868 1289878.8 0 1151849.8 1098774.5 0 1117698.7 0 0 1151937.4 1366005.5 1170980 1183151.8 588916.1 893675.4 1046244 1386002.2 741314 598185 1430581.8 661617.9 1171001.8 892103 982595.6 1098655.1 921941.2 672276.5 898694.7 1235202.6 1054501.6 1546319.5 1158380.6 1349515.1 1016382.8 979986.8 1206757.3 603045.8 810804.4 1117504.2 1093346 780087.5 1576439.8 798319.3 1653016 1026494.2 1165617.8 783583.9 888552.1 1690565.5 1560837.4 1027724.8 1205675.3 870970.1 793498 1684306.8 326360.9 955687.3 1092436.1 1550368.2 1781827 825776 1311984.1 1254144.4 861725.3 610580.7 799045.1 870369.1 1748455.2 1821103.5 827968.5 1199724.6 1163505.8 896484.9 562567.8 1001639.7 1078623.7 1061014.8 1300345.9 854712.8 1091714.1 974376.3 1802235.4 1059763.7 917685.2 930545.3 1404445 904681.2 906762.6 863113 1237133.2 1167361.2 690678.4 1019876.6 1504264.2 986653.4 1575677 1672055.8 1136203.7 1212440.6 0 989583.3 0 1395518.3 1165517.2 1219146.2 353114.4 1199367.9 872433.4 914192.6 898998.5 658506.6 1356506.2 219.0153_256.4 C04115 4-Carboxy-4-hydroxy-2-oxoadipate;4-Hydroxy-4-carboxymethyl-2-oxoglutarate;2-Hydroxy-4-oxobutane-124-tricarboxylate M-H Unique NA 219.0153 256.4 3 219.0341_21.2 4804772 2982524.3 5870311.4 6781201.2 8507234.9 5554102.8 11707683.9 9297018.8 6098175.2 4126056.2 11206807.9 10974591.5 7383905.1 7549461.6 11689432.6 8424750.4 7356290 5885651.7 4829951.1 6008458.2 6530062.3 9386523.5 10786599.4 11237493.4 6287385.3 5978857.9 6254891.8 10328904.7 6784790.2 6182993.5 7090226.5 6909435 5632976.8 9049409.2 5439722.5 8764152.5 4712184.9 6243270.4 12105354.3 5142335.1 3992190.9 5677368.2 4913357 8297297.1 8481682.9 9890486.5 5026980.1 5179961.7 6137736.5 6349896.4 1976473.6 2682717.7 6924552.2 6091329 5841928.9 5926798.2 7672829.1 5300688.5 10500635.1 9744973.6 7016689.4 9912569.7 9971627.7 10838004.9 10620734.7 6889240.9 5371932.8 13296241.2 6539523.7 5709255.6 6452012.3 4754140.9 5477955.2 5412822.3 5839360.5 6346698.2 7647050 10548311.9 6811391.5 6236495.2 6752845.5 13859658.8 6108731.4 10999787.5 9221621.3 7424544.9 6003206.5 8614645.7 5653837.1 7276798.1 10698890.5 5143249.3 4946462.9 8618726.6 5065800.9 9391439.1 4956935.4 5236028.4 5068341 2189498.1 3390056.2 5845629.2 5795898.1 9740700.7 6315503.6 9833692.5 6620842.6 4832171.5 5813871.6 7041182.7 10230537.9 9832207.2 7475133.4 7899005.1 6231756.3 6885870.2 6507214.1 11491254.7 7868707.3 5793127.5 9488312.9 7451691.3 5615036.4 6293221.5 5130650.3 4425525.1 4760913.2 7969668.4 10584757.3 9782363 8980400.6 4480688.5 5218671.3 4831520.3 5372985.4 10479120.9 10730548.5 3633623.7 8365016.8 8327423.5 9522858.4 5015908.5 9412689 7846006.6 6326939.6 12815825.5 7933270.1 9442624.1 3051921.4 2442124.5 6305991.4 3491938.3 10367641.4 8975677.2 8269666.2 7805123.9 5350494 11499214.1 5986746.7 5712011.1 5895144.3 5477539.1 7930919.9 5401399.4 5962655.1 4572663.5 4723666 5530472.5 10063014.9 12733428.4 10773709.3 7623768.9 9379228 7642885 5618950.1 8615780.9 5423646.5 10260759.4 5913542.9 6457317.2 6423956 6752030.4 7343573.2 5771314.3 8858904.1 5515401.2 12573193.7 6376799.7 12303940.5 5764465.8 6400620.3 8408317.4 4533295.9 5478147.5 6648007 9874370.3 8058761.8 5686184.7 2508557.1 2170468.2 5210429.4 5603161.1 6935022.6 9892592.7 10291611 9125696.3 11689885.2 10465048.6 11299963.3 5897526.9 7709461.6 9775265.9 4862657.7 9912098.9 6469975.9 10624711.5 6825935.6 9431289 5272722.4 7693723.6 5635580.2 6932909.6 5956858.4 5731008.2 7048750.7 7223197.2 10173800.7 10704700 10715904.8 7377791.1 5953690.5 3587682.9 7028900.4 7133536.6 2954571.9 5203848.4 5833749.1 10698718.3 5884459.2 6239905.6 8541738.5 5825949.3 8092090 5508962.6 5683464.5 1455900.7 4739374.5 219.0341_21.2 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+3] Unique NA 219.0341 21.2 2 219.0462_21.4 9156460.2 4206226.7 4910266.1 4901953 8535945.8 4434896.3 4269952.2 3095762.2 4388186.9 4364252.7 3434536.4 4584012 6032388.5 3903384.7 4499766.9 4416197.2 5085230.2 4751485.8 4118973.3 6464891.7 4815137.3 4584358.4 4727335.1 4716227.5 5400663.7 3858489.6 3661425.7 5081148.3 5574058.5 4548047 5153225 5315953.1 4471432.1 4665405.6 4633593.3 4597661.9 4405937.1 4759393.8 4001671.9 5265183.5 5703524.6 4302186.7 5219429.6 9300861.4 7122887.5 6631087.1 8951399.8 8422408.7 4341774.4 4386641.8 7523188.7 6375380.2 5078822.1 3711888.8 3816023.5 6148612.1 7503813.4 6211543 3475520.7 3021086.4 5881021.7 3976689.1 8422041.8 3653317 4796898.6 6868537.5 5355157.1 6110403.7 8443051.4 5941482.7 5225478.4 6232510.7 5995391.2 6932906 3800255.7 4105053 6085864.9 7232456 5768680.4 5930985.6 5859057.7 4564550.4 8029222.6 5873362.2 5516171.4 4137969.8 6101897.8 4281738.8 4368876.7 3662262.3 4496933.7 4283893.4 4459049.6 6344727 5924740.6 3655969.8 4262076.5 3401798.6 3585903.3 4567403 5433233.9 3981151.7 3783685.8 3082471.7 4668990.4 4725030.2 5595350.8 5739932.8 5040504.3 5606145.5 4984040.8 5154032.2 4763475.2 6117676.9 6174811.8 10429822.3 4810965.3 4294147.6 4284912.4 4258113.7 4688970.9 4993868.3 4567998.7 4751296.8 5084589.3 5219700.1 5627781.9 5002317.4 4852741.7 5060477.6 4146516.8 5769979.9 5709698 4997749.2 5553981.6 4664579 4018385.7 7104686.3 3841998 7930257.5 6803594.9 8334858.6 6393663.6 5108865.4 4806076.8 5427907.5 5954618.3 6956842.1 7045345.2 4640093.1 4527705.4 2083116.6 3933262.7 2217947.9 8772776.5 1055894.1 6339460.9 5717176.4 6921529.5 5746265.2 6220139.5 7516837.3 6210745.2 6449439.3 4280274.1 5128409.7 5293827.8 5126363.2 3509600.9 5337369.3 6484817.2 4516468.4 4663826.8 4892543.7 3561879.6 5389483.6 7988376.9 4022082.6 5363962.4 6202298.7 5573454.2 5281640.6 5508458.2 5480274.5 5169272.6 4967658.8 4318895.9 4852259.3 5588994.4 6427276.9 7179562.8 5875730.4 6890721.7 4701751.3 3953226.2 5361879.9 6143690.5 4162373.5 4206140.5 5420643.5 4434817.1 4050206.6 5179552 3338680.3 4259194.5 3648581.6 5108457.2 5078937.5 5020389.8 6847740.1 5260341.4 5098857 4569375.6 5374149.9 5962179 4597495.8 6257347 4693967.5 6125073.2 5000548.1 5567915.1 6434622.8 5315558.8 4815627.9 7607874 5761207 6052233 5472962.9 5267357.3 10279612.5 5492551.6 9331902.5 5512851.1 6328014.8 1907521.8 5055959.1 5266109.8 3647674 5539148.4 6920105.2 3194968.5 3657828.9 4662886.8 4205090.6 3109192.7 4936094.7 5826359.1 219.0462_21.4 C11490 AMCC;N-Acetyl-S-(N-methylcarbamoyl)cysteine M-H Unique InChIKey=MXRPNYMMDLFYDL-YFKPBYRVSA-N 219.0462 21.4 3 219.051_137.7 501079.2 826630.1 536317.5 385288 397488.5 437808.6 138616.8 399796.9 289544.2 200080.9 150343.8 342130.4 402539.4 270096.6 556048.7 343459.1 314847.8 248711.3 124541.3 529268.7 272756.2 469377.4 177660.5 493073 142290.6 505165.2 251899.1 422175.1 191693.4 404714.3 528294.8 478926.4 412859.8 180945.1 249276.9 567482.8 375027.1 557033.4 420411.2 395073.2 561926.4 341399.4 483650 338796.3 700807.8 575068 329265.5 479785.1 459974.4 342034.4 430085.2 515210.7 353513.6 280295.2 463129.4 337370.7 378451.6 307493.5 736239.4 660749.2 324122.1 534310.6 470674.1 468645.2 171773.3 534900.1 351481.1 213419.3 259119 98189.7 271137 266815.2 315861.6 541696.8 341004.8 463317.7 309494.4 339931.3 193055.4 527136.9 864283.1 650739.2 287572.3 316969.9 326323.9 383311.2 169569.7 366145.5 372125.6 430589.6 651262.7 443582 399255.7 202518.9 423508.4 287084 355764.9 350450.4 604744.6 342185.9 605281.9 429284.7 311287.7 433895.4 260831.3 536078.4 201620.6 381455.2 333692.4 637698 364836.1 733062.2 536533.9 299259.6 217368.4 578728.4 157534.9 282592 500578.7 401481.9 633268 655947 258202.3 484182.5 698591.8 403776.7 405474.6 541695.2 234015.3 320536.8 430904.6 395433.8 387219.8 383270.2 373169.5 729567.3 289853.9 209420.4 159197.2 234867.1 482221.2 152236.2 279561.3 232128.1 427567.8 477631.7 360604.1 438774 199686.8 717505.8 253895.9 364143 182747.6 314927.7 137853.3 188063.7 635399.2 429730.5 214375.8 347051 283512.2 445946.5 313029.8 631924.1 411718.7 534195.2 576226 444538.6 337719.3 398807 746763.7 343662.4 382447.4 283260.3 410525.5 401510.4 329631.7 415454.6 566502.4 562414.1 335926 749337.9 333306 573676.4 384770.8 412195.3 230061 332857.9 231392.4 264031.9 561759.8 300981.2 416842.1 109433.3 280079.1 196857.6 477260.5 471539.7 418885.5 327912.4 372001.8 289130.1 481099 282387.9 666062.8 227324 217586 342357.3 558753.5 304637.9 558776.4 209012.4 497595.9 271446.4 349079.9 221500.7 526223.2 404840.2 154122.7 175070.2 364276.6 282068.6 288041.5 291192.9 353726.5 678539.6 330395.2 597537.7 277026.3 850810.3 472089.1 364648.3 567666 283767.4 248764.7 313886.1 386052.9 524200.5 326119.8 433787.9 421389.7 448132.1 593044.2 353566.8 269890.4 386837.2 794735.4 219.051_137.7 C16583;C16597 (R)-(Homo)2-citrate;(R)-2-Hydroxy-125-pentanetricarboxylate;(R)-2-Hydroxy-125-pentanetricarboxylic acid;(-)-threo-Iso(homo)2-citrate;(-)-threo-1-Hydroxy-125-pentanetricarboxylic acid;1-Hydroxypentane-125-tricarboxylate;threo-(Homo)2-isocitrate M-H;M-H Multiple NA;NA 219.051 137.7 3;3 219.0874_138.5 496491.9 522763 309299.6 307764.7 422519.7 395702.2 388576.9 320723.5 418627.3 179915.5 313128.8 276090 255935.8 73537.4 405571.6 208587.2 315705 644162 488041 543388.3 125614.4 344543.6 344575.2 337920.7 286057.9 130260.9 223695.2 354240.2 230421.1 314654.6 420266.8 159068.2 99750.2 229628.8 371432.5 459890.3 549067.3 330902 0 324224.7 456367.3 380836.7 138689 0 0 353859.9 506580.5 280584.6 282276.7 362464.2 346162.3 475609.9 444628.6 346800.9 481175.5 502770.9 320821.9 197169.3 153227.5 0 129231.8 472491.5 316812.3 397654.4 421494.9 283827.4 463543.2 340874.8 476896.2 138973.6 311336.8 264655.2 496413.6 224843.7 209780.6 210722 302334.8 481194.8 504523.5 265073.6 156608.2 0 250454.1 569835.5 301403.4 427437.6 387012.8 0 286289.6 229437.3 139536.2 148905.6 419520.2 416552.8 551459.6 405854.6 240569 248596.9 279641.6 275153.5 356092.7 233182.2 309320.7 496795.5 396632.6 417482.9 235194.4 373261 205433.9 259621.9 177542.3 0 0 262926 553823.7 0 66397.3 0 300612.6 469509.3 588409.9 239678.2 500581.4 329469.3 315890.6 425652.5 259193.3 197419.8 570760.8 0 249406.1 404006.2 293056.1 533973.6 309736.1 379469.1 236159.7 269928.7 367727.9 282638.4 0 408766.2 309562.8 105144.8 538919.6 0 0 220285.6 406589 258152.3 448655.1 236488 303065.8 390632.7 418803.5 192690.2 309800 413813 230184 288737.3 378259.2 159456.6 326008.5 397122.8 600538.8 464310.2 248690.6 344164.9 216557.7 0 0 85491.5 466331.9 215089.6 463244.9 237264.3 339626.3 390829.4 459406.4 617575.4 356840.6 330997.4 321826.9 436660.8 214243.6 234013.3 711453.1 330942.6 236322.6 287196.5 109394.4 0 255388.5 424005.5 338396.9 373115.1 258566.5 213791.3 372766.3 364449.4 263923.1 284770.1 463445.3 471049.5 371697.2 342352.9 137794.5 137061.5 0 328326.9 223501.2 317066.8 0 584070.7 444014.8 386459.1 232384.1 445750 230926.6 436385.4 152767.4 0 0 0 277412.3 0 550171.5 0 268762 0 0 0 225346.2 271693 325929.6 313940.8 0 182102.2 0 244005.3 306184.1 453930.1 513571.6 568876.4 272924.2 488828.8 125880.9 219.0874_138.5 - - - - - 219.0874 138.5 4 219.1026_165.5 0 89496.2 227949.1 70164 0 0 0 0 0 0 246657.5 0 0 0 0 0 0 0 159763.6 0 0 0 0 244381.5 0 63583.6 209235.1 0 0 463697.3 0 0 307037.4 0 50475.4 124085.8 227207.4 90423.2 0 96559.7 114638 0 129101.8 0 0 0 264229 0 83639.4 124820.7 130005.5 50725.6 162466.4 141191.8 201229.3 206689.7 0 0 264973.6 0 0 169609.6 0 0 0 0 155113.4 0 0 0 0 0 0 83994.5 72161.5 94756.2 0 0 130066.1 0 191773.8 0 242506.5 260584.8 0 0 0 0 160021.9 0 0 0 0 0 0 0 162984.5 291704.6 95482.6 168508.8 0 40195.8 0 0 0 0 0 0 0 90694.5 0 0 0 0 0 0 0 0 79204.4 246998.6 177553.7 188445.9 0 0 438582.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170073.6 0 0 0 0 0 0 86156.8 0 0 0 92863.1 72940.5 0 264589.9 0 0 80707 0 0 179584.6 0 0 0 0 0 0 183703.6 95919.1 0 0 251297 86048.9 451057.5 0 0 0 142974.4 0 0 0 0 0 0 0 0 0 0 0 121771.8 345266.8 149294 0 171490.7 135334.3 0 0 457216.2 0 0 0 143538.6 152898.9 0 0 0 0 0 0 0 0 109545.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344706.4 0 89148.5 0 47695.6 0 0 135374.3 0 219.1026_165.5 C09018;C09928;C12263 Precocene II;Precocene 2;Flossonol;12-Dimethoxy-4-2-(2-propenyloxy)ethenyl-benzene M-H;M-H;M-H Multiple NA;NA;NA 219.1026 165.5 3;3;3 219.1389_181.5 329138.1 323058 198361.5 188731.4 178876.7 40649.1 97367.4 41429 89458.2 66260.4 783956.9 52065 40251 0 343543.4 73289.8 0 79549.8 90709.7 40449 78348.5 100997.3 141379.6 151888.9 92023.7 203753.5 208030.4 0 49509 747302.1 72555.4 176136.8 245521.9 0 99174.4 212993.2 269085.9 40790.9 121355.2 68937.5 41061.3 77455.4 0 0 127304 135625.5 62756.5 131010.6 198190.2 196916.2 303906 387700.3 256418.7 303515.8 118222.3 10.5 0 55936.9 62169.6 167809.2 0 214425.5 0 136529.1 0 133702.1 36176.5 0 35426.7 0 65960.7 0 59074.5 0 308945.1 265676.4 9922.9 84807.5 27805.3 0 507706.4 0 7777.7 0 147999.6 0 122843.2 0 271775.7 0 0 243695.3 364584.7 0 125595.5 0 39092.6 272359.4 251468 485097.8 333405.4 216387.4 254267.7 0 0 251958.5 39063.9 62469.6 100681 102967.4 0 0 95772.3 0 182836.1 0 497251.4 0 0 27203.9 0 430450.6 111965.8 238236.6 529907.4 111940.1 0 0 207064.3 0 0 33663.5 101076.8 352665.9 111507.1 366525.2 126567.1 52427.9 221771.1 142134.7 18231.2 7229.7 0 0 80357.1 0 280156.7 266279.4 330962.9 298666.6 236542.5 239495.3 0 0 38125.7 0 0 0 0 302710.4 0 61510.4 484797.7 73656.4 465651.7 125873.3 160762.4 40526.6 250167.3 0 0 5467.5 25407.4 229508.8 267876.3 0 454384.5 0 87801.7 0 96866 0 0 68671 62097.7 0 26118.2 166332.4 59247.2 0 64573.6 0 110679.7 128400.3 9322.1 6414.4 329330.8 299086.5 407501 579050.5 309774.5 256552 55005.5 25957.5 105897.4 54848.4 0 0 18161.1 149056.4 20867.7 72449.1 357178.5 53665.3 156970.6 92949.2 144336.7 19385 57969.9 133443.6 0 0 275595.7 299726.8 0 0 0 0 0 300848.1 0 1794.4 0 0 88704.6 155092.8 0 141589.8 0 0 63216.5 122801.6 0 234152.7 347548.3 484163.6 151525.6 219.1389_181.5 C09519;C09673 Oblongolide;Glutinosone M-H;M-H Multiple NA;NA 219.1389 181.5 3;3 219.139_111.8 340164.2 218764.5 278856.4 316971.5 192883 416874.6 366660.2 332009.7 341984.4 890742.8 461431.6 194382.5 67310.1 0 78696.8 113421.9 303230.8 370893.5 153839.4 136246.6 215155.3 420505 308559.7 243936.7 620200.5 273843.6 364637.6 0 419538.8 386824.4 591494 412140.4 394485.3 0 300648 233921.3 316003.9 564992.7 716442.1 229503.8 165275.4 225419.5 250091 0 669017.8 308234 173141.8 661250.4 289405.6 236741.3 291925.5 236883.8 322616.2 321286.6 507405.9 110660.2 360572.5 357569.3 205912.6 466133.2 95306.9 249276.7 0 471039.7 0 390478.5 224394.4 155538 218546.4 114917.5 225328.7 401312.5 795626 141472.9 305420.8 319379.1 195651.7 800430.3 260713.4 167714.8 360577.8 0 187703.2 217017.9 831281.7 154481.3 761209.4 0 538921.6 0 164060.1 345512.8 148507.3 53478.6 249095.2 231299.5 682099.5 281705.9 289761.5 252787.8 265349.8 288599.4 273374.7 214511.9 0 226068.6 401337.6 303023.8 312703.2 1335956.4 247461.2 302002.8 321120.7 184834.8 369169.1 0 329645.6 249491.4 314156.6 446711 165315.2 348527.7 374383.9 289287.1 312399.4 238985.8 235051.4 318495.8 279653.1 1141732.9 157753.9 283164 310271.7 409675.3 185548.5 207827.3 336598.2 216940.6 414147.2 296405 333322.5 318620.6 196106.6 181556.6 403168.6 258409.5 318281.8 305006.3 276000.9 289621.6 337619.4 264508.6 178216.7 0 901035.8 213531.4 0 298391.3 200186.1 348178.5 116094 500419.4 203905.5 162613.5 291040.6 469209.5 718984.8 257097.8 834683.7 0 0 170592.1 158434.7 321797.8 294933.9 0 278544.4 253424.5 144615.6 362184.9 929448.2 203616.3 0 172235 174074.6 78486.4 385131.4 193458.3 158815.4 211131.4 427340.6 0 342765.6 232701.6 402878.1 316552.4 476671 290887.1 248849.1 263864.2 358378.3 286820.2 273977.6 735395.7 314188.5 242753.9 90576 0 354102.8 143448.3 322744.8 299359.3 702799.3 407441.1 222745.8 125930.1 748100.5 9617.4 284360.7 431826.7 0 338001.5 326104.1 311627.5 649062.8 179127.2 0 94751.7 0 145367 0 194680.8 397209.4 0 399205.3 116463.6 200015 363927.3 443114.4 177538.7 336823.5 560942.5 210129 330990.6 301878.3 324732.7 448192.8 219.139_111.8 C09519;C09673 Oblongolide;Glutinosone M-H;M-H Multiple NA;NA 219.139 111.8 3;3 219.139_53 29675.4 284 249005.9 277555 33192.5 205620.7 18930.7 171324 266386.1 110019.9 470944 80132 0 0 0 32501.7 0 0 0 211091.8 122193.4 441068.6 13416 645824.7 24715.6 550219.3 730957.2 0 175685.6 350779.8 158088 207270.3 177337.9 0 305327.5 134117.3 646290.6 0 0 0 113768.8 252370.7 0 0 66350 222436.9 193175.9 5634.9 480284.9 1109222.6 0 0 56130.6 1128639.1 43093.6 158037.3 0 81145.7 0 96867.9 0 337142.2 0 65812 0 71030.3 116352.9 0 0 0 102415.3 0 130008.9 0 115496.3 621438.5 11490.5 94356.5 90483.6 0 325597.1 0 401629.7 0 130727 117186.7 75470.9 0 199703.9 0 0 179949.9 78439.7 0 83211.2 31590.2 91062 130241.6 868254.2 856892.2 1847738.9 224326.5 156639.6 0 0 146582.2 163427.5 134779.6 167183.1 128206.7 148755.8 0 180733.7 0 152523.7 0 233224.4 0 163934.6 128006.9 0 194859 120541.9 92057.4 132789.7 95047.8 0 219208.6 243874 68463.8 0 213016.4 112570.3 0 45912.4 52343.1 145660.8 61289.5 129801.1 206441.6 128610.8 88823.1 151489.4 231243.4 153383 179062.5 497243.9 274558.2 78597.8 112216.2 26955.8 1129435 0 0 36550.9 0 0 0 0 77111.2 0 280614.5 260691.9 31221.5 456773.6 0 143483 173252.8 230930.2 0 0 464465.4 0 265495.8 111018 0 224189.6 0 0 223491.6 515564 698554 0 0 254512.3 37704.5 0 78442 13672.4 0 0 0 139616 74163.7 57430.3 255958.5 241332.9 692336.9 322511.2 106294.9 142170.5 256202.7 0 101263 0 67326.8 127824.2 0 22954.1 251542.5 147026.3 155081 154341.7 224016.4 108533.7 163435 169545.3 12617.3 208430.6 170460.7 0 0 102715.9 1004805.5 78160.3 0 0 0 0 82273 0 188021.9 0 0 74476.2 30254.5 0 1462917 0 162081.8 101535.4 23929.6 118516.7 157572.2 152086.7 328954.7 146626.3 219.139_53 C09519;C09673 Oblongolide;Glutinosone M-H;M-H Multiple NA;NA 219.139 53 3;3 219.1754_226.4 1684938.8 2459752.5 3427991.3 3932315.9 687220.8 562006.4 772670.3 2437675.5 545843.1 628344.1 581177.3 661710.6 773329 575871.5 609141.2 618104.3 579840 713611.6 552669.7 509643.1 511787.1 572281.2 624792.4 620562.4 658012.1 3668835.8 3772739.5 551291.1 638914 575209.4 574144 1856243 566752.2 775985.1 1228630 617036 663996.3 680638.1 1048501.4 573696.1 736187.6 590412 689392.8 680839.5 598321.9 861370.7 536762.9 649610.8 3835696.6 3491065.7 2260583.6 2316343.7 4055408.1 3836582.7 753940.1 544510.8 441300 613563.1 503436 705505 627329.3 495956 762302.7 568599.7 478684.2 624012.4 833971.6 654020.2 461088.5 535870.5 838252.8 1009881.9 462235.5 750398.1 4065987.8 3595958.4 766380.4 648219.4 977805.9 552624.1 501796 511353 907587.4 563565 800828.4 1062137.8 898895.2 497085.8 580851.8 646529.5 965523 2590270.5 813683.4 953374.1 487696.6 813116 1419570.7 3296697.9 3034022.1 1319661.5 944261.6 3175663.4 3208521.6 597010.8 686381.8 1449742 986566.3 1282285.5 903556.1 404546.1 486952.9 0 770184.6 715001 491662.7 0 0 478170.6 668349 626175.3 1869078.1 967070.7 732712 4109186.7 788969.4 597803.4 717720.9 556303.9 503343.1 661333.2 711138.6 1256081.3 713833.7 1861337.3 1027701.9 823391.2 1380128.7 294594.3 722686.8 743506.7 575982.3 1684133.1 1699218.1 598209.6 503765.6 330064.1 4021814 4354355.2 1340745.9 1507824.7 2651723.8 3971371.7 391622.5 1653292 1158851.7 761209.1 977170.8 654787.8 0 0 211473.4 1513172.6 332764.6 728094.3 0 333788.6 453724.1 909992.6 601184.3 534176.3 430863.4 301362.2 716165.2 2766751.2 3996057.9 631450.8 589077.7 844870.5 698295 681328.6 981502 739889.3 841647.4 919196.3 1033844 799958.1 1115118.1 733091.4 524116.3 849704.3 1315206.5 522500.8 904941.7 788617.7 1382413.5 744534.4 4573915.6 3248006.8 1687932.8 1087054.7 3780499.7 3236151.9 1183828.2 600735.9 453252.3 606520.8 864958.1 668220.8 700922.6 1051735.6 915118.9 955545.3 0 306188 776369.9 1128421.7 977333.2 1401244.6 483449.3 1167850.2 632843.6 1250255.1 3575246 3325225.4 177354.5 0 59060.6 0 780079 2290458.9 511938.9 2126991.8 498196.6 128566.3 14764.1 386966.7 2619643 977940 0 363390.3 833181.1 962124.1 283743.3 2807878.6 2986859.7 966801.5 458670.7 219.1754_226.4 C03461;C09719;C09720;C14550;C14693;C16908;C16945;C16974;C17462;C17915;C17953;C17955;C19676;C19711;C19938;C20229;C20307;C20325 2-trans6-trans-Farnesal;transtrans-Farnesal;Farnesal;(2E6E)-3711-Trimethyl-2610-dodecatrienal;(2E6E)-Farnesal;alpha-Santalol;beta-Santalol;4-n-Nonylphenol;4-Nonylphenol;p-Nonylphenol;Butylhydroxytoluene;BHT;26-Di-t-butyl-4-methylphenol;26-Di-tert-butyl-p-cresol;Butylated hydroxytoluene;26-Bis(11-dimethylethyl)-4-methylphenol;Caryophyllene epoxide;Caryophyllene oxide;Cyperol;Isocyperol;Alismol;Nootkatol;(5S)-Albaflavenol;(5R)-Albaflavenol;Germacra-1(10)411(13)-trien-12-ol;Solavetivol;Pentalen-13-ol;10-Hydroxy-alpha-humulene;Artemisinic alcohol;(11R)-Dihydroartemisinic aldehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=OJYKYCDSGQGTRJ-WZUFQYTHNA-N;InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N;InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N;InChIKey=NVEQFIOZRFFVFW-UHFFFAOYNA-N;InChIKey=APWLDLGOYJHNIK-UHFFFAOYNA-N;InChIKey=CZFHAODYOVXPIQ-UHFFFAOYNA-N;NA;InChIKey=GFNWRKNVTHDNPV-UXOAXIEHSA-N;NA;NA;NA;NA;NA;NA;NA;NA 219.1754 226.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 219.8638_31.3 5017791.1 3273036.1 3410373.5 2024283 708858.9 2397853.6 1793019 711531.1 1224643.9 1459738.7 1573022.6 1083253.9 2607304.8 1232473.3 861457.5 1266884.4 696023.8 1714342.4 1468239 1606714.4 1060516 442783.5 820343.8 2603843 1108598.3 2525843 1549003.6 2419799.7 787698.8 1043702.7 696298.8 1296160.8 1542008 1132404.4 0 851204.5 1344857.9 1441302.3 795988 1373575 921544.5 746060.1 1251410.3 757872.5 1299048.1 3199859.1 486007.2 1649583.9 3099976.7 2472042.4 3007045.7 2261214.8 0 0 909715.3 1449990.8 1221514.9 1444614.3 2632409.4 1256043.2 658068.1 1412476 1576347.1 2070658.1 0 3480724.5 0 1566373.4 0 1160663.8 1776734.7 1337089.4 1193423.4 1113272.6 361569.2 0 1181256.9 6133805.8 2481916.3 949768 1545817.6 3600005.1 2370934.4 1026251 788102.4 1186916.5 764107.4 1883848.8 2990079.2 1397790.8 1575425.4 1416790 1876526.8 805490 951267 779494.7 1063964.8 1229543.8 797667.1 1838124.8 4869632.9 1483936 2368042.1 1776827.7 1885941.1 849644.9 1408576.6 1375336.1 2046198.6 2724181.7 1232736.4 1774813 3365110.8 1033921 761154.7 2589276.9 0 857352.5 1149617.8 968497.2 1059888.6 699683.3 1359626.7 2731086 1031386.8 1278670.9 0 1199562.4 836082.9 1078771.1 1024984.7 1057260.7 993145.5 1862330.3 1079836.6 788688.2 1195439.5 0 2397000 1237433.5 2060710.7 1366519 1072238.9 995237.4 1350808.5 1263440.3 1078799.9 4460076 830319.7 4357345.8 1446463.7 4696091.8 1546950.6 1749861 0 1022013.4 1208748.7 1178385.3 1831095.7 924332.8 1080002.1 1156802.7 1250820.7 749725.2 1433995.8 0 1080704.1 1215383.5 1426017.4 3110538.2 1278274.5 1309785.7 1429541.1 2596768.6 3630816.9 1332489.1 1025699 1276487.6 1571212.7 1033654.9 1391413.7 1198348.4 742327.4 1132369.9 2774684.9 888446.4 1939068.4 1447801.4 1003927.6 1072341.5 1036557.6 611558.8 938989.3 608635 1060871.9 1250482.4 2906687.4 2718431.1 3024631.5 2467933.1 1706164.7 949782.2 0 1866350.2 454533.8 1181268.9 2053373.1 5078871.2 657651.5 645050.8 984871.3 2076714.8 510334.9 2497369.9 1342758 835622.2 1304254.2 3417002.3 517564.6 2159574 1372020.1 0 628515.6 4060075.7 1760986.8 1047091.4 2250959 1266409.1 846775.9 876619.2 1473307.1 2105653.7 2484951.6 1140428.4 0 926133.3 2448312.1 1975869.6 2708368.9 800374.6 0 478778.4 729006.4 1882045.9 1454412.5 1699383.6 1594765.2 219.8638_31.3 - - - - - 219.8638 31.3 4 219.9533_157.9 424903.4 466545.2 314567 372866.4 360842.5 465417.1 268651 518619 378238.6 358204.5 504236.3 400137.1 489984.7 556998.6 482130.2 277997.5 570813.1 261626.3 564497.4 399872.4 403177.9 366011.6 466121.4 456192.1 340444.6 348363.1 396325 462724.1 564636.5 644529.1 659485.5 260169.5 426739.6 568273.3 501314.4 292872.3 467150 546995.5 425056.3 552415.5 644952.7 647851.7 491558.1 206420 557130.5 459017.6 481054.9 395627.7 312293.2 341281 370310.9 269490 154144.3 0 490365.4 368414.7 554846.4 412314.5 577687.7 507956.7 296345.1 457937.9 581545.8 128031 250178.1 503491.8 381341.1 549465.3 406629.4 378552.4 557837.5 526099.3 503967.6 504175.7 344523 397935.9 559742.9 336264.3 506179.2 415388.4 521575.2 290583.8 512665.8 372501.6 378429.6 528633.1 500417.6 425420.5 508398.6 577951.7 590130.5 531227.8 399962.3 526034.1 550736.6 404595.8 473923.5 487118.5 317703.8 331772.4 435786.2 306636.3 314394.1 206246.4 383288.7 385811.3 399805.8 606481.7 538189.8 417088.1 524478.3 493171.2 384374.8 514781.4 392313.2 495117.9 368122.9 341019.3 586912.7 556278 528066.8 497581.9 474336.3 193172.6 486150.4 483197 599728.9 269618.8 261547.2 542289.8 235664.9 548699.9 390169.3 542062.6 331582.6 496369.9 398839.1 476838.6 529831.6 478523.4 445644.9 490543.4 547381.2 485075 526017.9 567676.3 250124.1 302964 455036.9 302209 313566 343799.5 549569.4 368131.7 412829.4 646890 693955.5 405553 403973.1 300642.3 587108.3 370494.4 492250.4 549937.1 515986.5 405859.8 262568.6 560934.6 468368.9 603405.5 513271 516561.5 609719.1 370912.8 283232.9 338175.3 347652.1 487783.7 416746 529454.1 483515.9 239603.5 608927.6 489468 467480.5 400188.3 468020.5 410566.3 534379.4 564822.6 383552.4 394366.6 332534.2 408695.8 484461.3 361797 223437 400057.3 371413.2 322847.3 192248.1 251998.5 449843 442336.9 526522.8 416186.9 497278.7 545141.8 357538.4 558658.9 376372.4 576795.6 436134.3 567979 512390.8 320649.1 534859 350393.6 483803.5 409737.4 496933.1 399841.5 319480.9 351793.2 560934.7 554756.2 413904.4 433570.7 526281.8 360961.8 541037.1 577152 579738.2 541944.8 251630.6 457621.2 557031.3 373662.2 461609.3 427564.1 574343.8 468495.4 372029.8 319593.6 315815.3 180994.2 595508.2 219.9533_157.9 - - - - - 219.9533 157.9 4 219.963_123.4 2598301.3 1439024.5 863577.6 1020258.5 695327.2 1176927.4 801370.1 870809.7 763235.6 651319.6 582822.2 554537.6 939196.5 939597.5 1034507.5 469063.7 748599.9 686793 882304.6 697408.8 292286.6 927858.9 618736.9 0 605992 539013.4 704222.5 703814.4 745913.8 613204.6 924642.8 631348.3 847624.9 705724.6 956716.7 982214.9 590234 683945.1 801905.1 835582.6 858534.1 943762.1 789671.8 859027.4 1008975.2 1069230 848735.2 863050.1 742760.1 655882.7 759148 726940.4 374686 0 906212.4 590442.9 889490.2 852408.4 468724.2 978484.8 304599.7 809208.9 713129 703423.5 555690.3 1166725.5 921922.7 1051804.5 712889.9 1057147.3 914651.7 1046131.2 1241302.2 914458.2 466963.9 684468.9 838666.4 783118 662872.3 1092681.2 1183592.5 1121299.9 903004 1348970.4 417363.2 606086.3 399573.7 982402.1 620621.7 1197361.3 1243918.6 873862 652120.3 1115233 1247026.5 1217212.8 188554.9 919762.7 353424.7 846273.9 706409.5 422100.3 725385.3 884112.9 573935.4 690583.1 1011293.2 965281.3 775780 689519.7 835897.2 802913.3 913355.1 921936.8 496415.6 415425.1 976811.6 1261183.9 668925.3 707893.7 1019706.4 793351.9 1040788 746688.4 963035.1 887907.5 705717.7 1029661.3 394774.8 769108.2 392547.7 706212.8 850633.6 814965.4 900551.2 794379.3 1241248.3 557387.9 537340 1050796.9 743921.5 952160.6 1220776.3 244441.6 902981.7 806953.1 808318.3 714949.2 880211.7 788128.5 392587.7 961408.2 455047.1 1304743.3 1507118.8 803115.1 283441.2 683442.3 1088885.3 485603 1144488 513033.3 943410.1 776396.3 652535.7 263591.5 1316998.5 826117.2 390495.2 493843.7 1089400.5 614596.4 975494.1 576905.6 769394.5 529072.8 901734.5 847442.2 802618.6 1156951 307977.6 995693.2 600066.9 951321.3 1086098.8 1276548.5 1022684.7 1003175.3 729366 763114.6 1106068.8 996828.9 624174.5 990053 802243.2 1339540.3 598010.1 1890875.7 1076786.2 264721.1 683320 485361.3 947020.9 742869.4 698292.7 869847 620551.1 816803.9 642372.3 706021 449149.7 1022695.6 941914.2 690025.9 1213440.3 1111213.3 1014316.5 347402.4 581075.2 1138689.6 742553.4 938661.8 728290.3 1029823.5 957528.4 990983.4 1092177.6 690355.8 607947.3 481965.6 683763.3 1124243.5 1719007 757658.2 151967.3 1287874.9 1067611.8 1299484.2 832003.6 1267399.2 1205517.5 863117 1945449.1 777458.7 586600.3 879293.4 899105 219.963_123.4 - - - - - 219.963 123.4 4 219.9899_21 1408646.8 2158658 0 2975142.8 1085287.9 962238.1 0 0 1788644.3 308441.5 0 118374.4 930591 401034.6 0 0 437963.6 0 0 0 7002182.3 3367039.4 0 0 1602458.9 0 472410.8 0 3034860.7 0 408542.2 2762142.6 0 595620.1 0 0 0 2358811.4 0 2748555.3 917865.5 810123.6 2239326.6 2220793.9 2494355.3 2144214.7 1840007.7 1938780.7 0 0 1810297.2 2666510 0 0 957970 6601151.9 473373.5 2638637 1402659.1 1772864 3141102.9 207208.6 1544466 7915956.2 1261448.8 839317.4 524891.5 380951.2 756159.2 2842571.1 352152.3 2423929.7 626878.4 1685355.2 0 0 2310703.2 1053542.6 2172038.6 2429162.6 827839.7 4104234 1534221.4 1595652.1 0 515326.7 919204.5 2091424.7 3332043 1160792.5 993592.2 2392646.9 1001495.6 1704320.1 1888333.9 1134559.5 1371730.4 1309043 461043.8 2279063 1830693 0 872577.7 7892592.3 1042329 0 1427923.7 1461578.5 759259.9 801685.4 775630.5 1694876.1 2424286.7 4238330.8 465759.1 833909.3 431360.4 1547702.3 3997685.7 2024922.6 1934749.4 775635.9 1183241.2 494886.3 571981.2 2007221.5 1753197.7 5862919.1 1252764.3 959779.7 2613371.5 0 3752416 2291304.4 1023396.3 291860 1953255.5 1679423.2 3783546.2 943400.8 1238552.7 1331526.2 657247.4 3422959.2 635121.1 3562866.3 626712.7 996844.6 1836998.2 699067.6 645436.4 0 0 0 0 2305741.2 7023971.4 1528417.9 2785669.5 2326499.5 4604079.9 437565.7 124008.5 276761 1148372.1 0 1387252.3 2321070.1 0 513119.6 0 2804553.7 2002259 0 216349.5 4017122.8 2667723.9 0 0 280365.5 0 1537699.3 931602 2703116 0 133639.3 3392156.1 922221.1 1141058.1 1421554.2 0 2004066 1113484.8 1195479.6 440292.8 4023479.7 0 0 2398673.8 1429613.4 2582699.6 438823.6 0 0 0 220172.8 1048185.9 551777.9 1568121.7 2244165.9 921654.8 636559.6 887899 1302087.6 6892284.3 1593733.2 1346099.8 999382.9 4761634.4 2141062.7 1862282.6 2094566.6 1216709 682391.5 1790450.2 1152892.1 5407338.9 1422260.1 659918 575488.7 428302.5 2895892.1 2778421.2 3378533.3 0 3458346 0 791463.9 258960.1 538637.6 0 2848711.4 4407521 0 653390.9 599467.3 2451153.8 219.9899_21 C18920 Fluoromidine M-H Unique NA 219.9899 21 3 220.0496_22.9 262807123.2 139017871.5 155758454.1 157534566.2 250287807.5 151787765.8 138960031.4 132432993.5 139820011.8 144452629.1 139425998.7 154674355.3 181535959.9 149758930.9 143908954.5 149058207 157987233.5 144805828 121613699.2 148636965.8 165990550.5 143622956 148690091.6 151078454.8 162877289.9 122324114.1 121267209.6 145349032 158423541.1 148108974.9 162299332.3 154151412 145262551.3 149633366 128301066.3 139108072.1 142895369.9 154415808 141793011.2 163784287.5 182054709.1 135130077.6 155869175.8 235520719.7 206167545.8 195046269.5 264995828.8 255142205.4 134533745.4 132006065.2 230047505.8 174232669.1 134766500.6 109420665.9 143431048 176737526.5 170467731.6 175309669.1 174594926 165869513.4 173650067.2 147423086.6 185999777.4 130283657 143132256 203916162.3 182344396.3 193622154.9 234652731.9 186528935.9 148877692.8 151908437.6 185923538.3 221318945.6 100296065.2 118131626.7 184488089.4 224614589.1 211093910.3 187557485.2 184406562.3 225426316.3 231874793.7 193739015.3 161105397.7 156207227.5 177280167.3 142532136 153395126.9 131416757.9 153303261.2 138706136.2 150454401.9 158140884.5 164500600.9 142633505.5 158845921.5 100227264.9 94779333.5 109236252.6 172990222.5 122183895.2 122946927.2 100160913.8 175110963.8 151808145.7 188076513.3 175930611.6 189024053.7 180991769.4 176994806.2 155543628.2 163788771.9 177756688.4 186863704.9 187227565.8 170836710.8 150348320.9 134829891.4 153446161.9 154013881.5 161911033 148669025.1 152388695.1 174221490.4 175999321.2 122849102.4 160650873.1 159299807.3 160404381.4 135291028.4 160817407.6 179952012.8 144005744.3 174436516 137957982.4 136527820.3 153138044.1 136974909.6 270210855.6 211042706.1 149150991.8 197259321 177886624.2 178518668.6 192573618.4 178766800.6 206633722.5 223583009.7 148490809.1 139960951.3 78406908.9 143071035.4 111339661 178945694 57199709.9 174918121.1 147230319.4 209026546.5 189712612.9 157412657.8 204519481.4 185983713.5 181597088.3 146576236.6 127899442 191241129.3 189688897.3 110469599.9 196306186.2 182499478.4 157983944.6 165723644.6 163767699.4 97648386.8 195434595.7 216527397.9 139699034.7 144170227.7 204501348.4 179768904 166280575.1 137383329.8 207228879 170995667.8 155071157.9 145716967.9 144261552.2 193702292.1 214258001.1 179818056 178178457.7 206889366.3 159446687.1 138200829.9 145109957.2 193205640.4 123851463.9 140944447.4 165157457.9 136996275.7 127938813.1 164781906.2 112824763 157605776.8 144962627.2 184800040 175560598.5 161123819 237547116.2 192638984.9 176063881.6 153834794.8 189312926.5 205987772.9 194882485.9 161234078.7 159982962.5 218370804.2 167359259.2 182420716.2 189872092.4 161811229.4 143858840 212828093.1 189852117.5 175383123.7 177988835 181325445.9 210483950.9 184582068.2 162838640.4 142507592.4 167070155.4 40240761.6 174084943.8 130824591.9 120644946.8 138142511.9 191755354.2 129249279 132152092.6 155381988.4 112469341.7 107282858.4 156847887.7 154236442.3 220.0496_22.9 C01100 L-Histidinol phosphate M-H Unique NA 220.0496 22.9 2 220.0615_39.9 652932.6 0 0 0 631524.2 0 807452 811466.4 0 0 0 0 581102 875792.4 0 0 2479554.5 691679.3 791359.1 0 0 0 853302.6 0 381302.5 0 0 2145558.7 0 0 0 589433.2 703444.3 0 1782271.1 0 0 439444.1 0 1069969.3 0 0 1056771.1 0 862379.5 470027.5 1370934.9 0 0 0 0 0 0 0 1322636 873233 0 423904.9 1172614.9 0 611116.8 414663.1 1275140.7 1351478.1 750719.8 1500740.7 0 1368189 0 996626.4 940151 0 0 1748121.4 0 0 0 1661454.5 0 622959 0 551896.7 1134359.4 1091642 748605.4 253195.3 260960.6 0 111589 0 1355079.3 0 1119474.3 0 0 0 0 0 0 0 0 0 0 339885.8 799108 0 838308.7 739767.4 2457123.8 1248233.4 325904.1 0 0 647639.8 1364575.3 530306.8 0 1179694.6 821848.4 611262.8 272798.5 967507.1 0 0 1111175.9 1803057.5 941665 140348.6 1471724.7 0 0 0 788866.9 0 1487552.1 0 810852.5 0 368281.2 0 494916.8 1159984 1017900.3 402861.9 1633959 0 0 0 0 0 0 1189759.4 0 0 0 738825.5 0 572034.9 2102794.4 620872.3 0 1396240.1 901211 705503.9 1516106.4 535938.3 0 0 0 0 441818.6 936544.1 0 0 0 2119145.3 0 56234.5 0 0 0 230349.9 1524762.6 0 0 1282437.1 770877.4 1759781.4 60590.7 902569.9 0 0 0 1738861.9 719471.4 985218.6 0 0 0 0 0 0 0 421913.6 0 0 0 396122.5 424990 0 0 0 876176.1 0 730683.2 857076 527615.8 1906179.1 0 0 0 0 0 0 1623731.7 0 1698177.3 560885.6 0 838319.9 2209847.1 568242.1 1418235.7 566797.7 0 870026.8 577712.1 0 2550161.4 781224.7 0 631371 0 0 933637.1 0 966674.7 220.0615_39.9 C05657 6-Hydroxyindolelactate M-H Unique NA 220.0615 39.9 3 220.0978_38.9 1903560.5 0 0 0 0 0 0 0 422547.6 0 0 0 0 0 0 0 470067.5 0 0 0 0 1736809.2 0 0 377514.8 0 0 0 654761.2 0 0 785856.8 1055626 0 0 0 0 2750924.5 0 1644945.5 407987.3 0 2303268.2 0 293139.8 590322.5 1538893.2 0 0 0 0 0 0 0 0 525944.8 0 0 0 0 930130.9 0 3521204.5 665206.1 0 880134.5 0 1161019 832635.7 761127.6 0 0 0 0 0 0 0 0 661020.6 0 0 0 487360.1 0 0 1832181.9 410894.5 1761794.8 368288 0 2068696.6 0 966649.8 0 0 0 0 0 0 0 0 0 0 1586342.2 1121954.2 0 924434 0 2462227.8 417536.6 556323.9 0 392198.7 2113852.5 0 1217983 655640.5 675712.8 2208257.6 529912.8 2325817.4 504105.9 553392.3 0 2281832.6 759581.9 285229 613008.4 0 0 0 0 517470.6 0 0 2080132.6 3181769.1 0 873662.6 1192286.8 461482.1 1209181.8 0 0 657849.4 348275.5 0 0 0 0 0 0 0 0 1273256.5 546927.8 1104157.6 556877.7 540643.7 0 0 3897757.1 0 2775295.3 0 693410.8 1045250 768416.3 0 0 0 0 0 0 0 0 0 0 946093.1 0 1986008.3 1163388.4 685040.6 0 0 747779.9 634178.3 0 718199.2 1096535.5 0 0 690670.1 885188 723606.5 824060.9 0 0 0 0 0 0 0 0 921172.4 0 0 1870453.3 1358971 0 316405.2 2052383.8 552051.6 0 221152.1 1873918 167485.5 2158597.3 2009497.9 1703248.2 0 0 0 0 838454.7 2435445.4 0 122798 0 0 156741.4 0 0 0 0 885181.9 487853.1 1778864 0 1592330.4 0 616905.7 541996.8 0 0 0 0 220.0978_38.9 C07934;C14291 Metaxalone;Carbofuran;22-Dimethyl-23-dihydro-7-benzofuranyl N-methylcarbamate M-H;M-H Multiple InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N;InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N 220.0978 38.9 3;3 220.7979_30 3936683.6 1840452.8 1452722.1 1421814.6 2020043.8 2039297.1 2677810.9 1564484.4 1813188.5 1755232.3 1610122.7 1611057 1657363.4 1780587 2100391.3 2012123.7 1613206.8 2080407.7 1619886.2 2327932.5 2311352.3 1800247.5 1653327.2 1658662.5 2030983.7 1540144 1263440.4 1281752.3 1363440.8 1521808.1 1729389 1632389 1711722 1757171.7 0 1712288.3 1639725.9 1703576.6 1384687.7 1477393 1584381.7 1753815.1 1618530.3 1504130.2 1485589.1 1657231.2 1331780.7 1449957.6 1466207.4 1067461.6 1309617 0 720770.5 299735.7 1411138.4 2278946.3 1493545.1 1980862.9 1908819.9 2564015.2 1813743.1 2652369 1919245.7 1571036.7 1740047 1631583.6 1419439 2006555.3 0 1783591.9 1552664.3 1869527.5 2116041.2 1831827.9 1100010.9 0 1549746.4 1563891.6 2359244.4 1490961.8 1591921.4 1766070 1146612.3 1705802.1 1992837.3 1580229.3 1806957.7 1624404 1395577.8 1841780.9 1580313.5 1666294 1534564.4 2577139.8 1604602.1 1915812.7 1932605.9 1468553.8 1318879.5 1928980.6 1883489.6 2181964.8 1964232.2 1582195.2 1269150.1 1906829.5 1349209.5 1794539.3 1036768.1 1686089.9 2034665.5 1882643.4 2015766.7 1912548 1413255 1533812.4 1586805.5 1537905.5 1789671.8 1908002.7 1700739.7 1122044.9 1753756.7 1341667.2 1357670.4 2042855.3 995429.7 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19672558.3 19220239.7 16008713.4 25406895.2 23406291.6 19909691.8 18715725.7 28586548.3 21173828.8 22672808.4 23533351.8 22148974.8 20074087.9 26202982.2 23272931.8 20946841.1 21053695.3 21426284.8 25062651.4 22143560.1 18885752.1 15309190.8 19387269.3 4875731.9 21496916.7 15150016.1 13061659.9 15583413.9 22693874.2 14828821.3 14817437.4 17803899.3 11951714.6 11070149.2 17010475 16905778.3 220.9927_21 C12829;C14246;C14248;C14354;C14355;C14356 Bromisovalum;Bromovalerylurea;24-Dichlorobiphenyl;PCB 8;44-Dichlorobiphenyl;PCB 15;25-Dichlorobiphenyl;PCB 9;26-Dichlorobiphenyl;PCB 10;35-Dichlorobiphenyl;PCB 14 M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 220.9927 21 3;3;3;3;3;3 221.0319_19.4 9904186.4 4275197.1 4418909 4326415 0 4627576.7 0 6967262.5 4633456 4795393.3 4040129.2 6336104.5 5205119.3 4121347.1 2150411.8 5066823.4 0 2138173.7 4238301.4 4373561.6 7278115.7 0 2823753.9 3798481 2121251.1 2790761.5 0 3794407.1 3429431.3 2164750.5 2411064.1 7821403.1 3218661.2 2157773.3 3673914.9 5424954.3 3008151 4472517.8 3134132.2 5531298.9 4538728.6 2911097.4 4029972.6 8333984.1 6094189.9 6277131.8 10982391.5 8190278 3369403.4 2903698.9 5471801.7 5052892.6 4633335.3 3207854.3 4490989.8 6060273.4 4059932.7 2972217.7 3717698.4 3765774 3261678.3 3094284.4 2914544.3 1454333.5 1095558.1 3916519.9 4656503.1 6746443 4206655 2602459 4262573.1 2249866.1 3228480.3 12621980 3286729.3 6019029.4 5810340 5491297.9 5396076.9 4549646.1 5779915.7 10050181.4 6519285.3 8228965.5 4355353.7 6930771.5 5523102.3 0 5066372.5 6062882.1 3786945 3955079.3 4378762.9 8024288.6 5289276.1 5866174.4 5643794.4 3182608.3 3866493.4 2940496.4 4843005.5 3085220.1 2280282 4712538.4 4859986.5 4904039.9 3210267.2 5206232.1 4977998.6 2964512.8 8198928.9 3748080 5850945.2 4317680.6 6265666 6266616.9 5378833.2 8738468.3 4351422.1 6309903.8 4836930.3 5581750.5 6247414.5 2098532.7 5711523.6 3767973.6 2993486.9 5428596.6 9151339.1 6131213.8 3665805.2 4083095.7 6121509.6 3025342.7 5155112 0 3292209.8 3466927 1388247.7 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Semicarbazide hydrochloride 2M-H Unique NA 221.0319 19.4 4 221.0529_25.1 3789616513 1962423051 2217570489 2233422745 3586689286 2081741803 2032952022 1979754207 1967475591 2076960534 2015317969 2123432431 2563061184 2098719445 2013544233 2098727041 2194566781 1967169331 1777098000 2140416374 2319288861 2015194634 2197508236 2182143119 2216635856 1783622673 1742888037 2159191488 2302283128 2124232813 2226634346 2278108331 2078767665 2069125314 1849916074 2036207493 2060272539 2219166133 2028208600 2461558266 2644708010 1973850791 2274939273 3410742567 3021755976 2822975780 3690716004 3642337201 1939386172 1889667565 3271089018 2459018835 1790674250 1421611539 2097941365 2703884765 2656954489 2647782765 2498952884 2255684629 2538761636 2207756396 2708884605 1959938865 2012615854 2913472322 2649279198 2778665069 3272265525 2630536548 2142183021 2147966338 2735676161 3013476599 1455676696 1598055617 2502331762 2975123319 2928290858 2489766934 2808208959 2900850942 3262189001 2713501397 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2611651.4 2261842.3 2654186 2651961.7 2971345.3 3316019.2 2704390.6 2163919.8 2604853.7 2851466.4 3444846.2 3218411.5 4472104.8 3070370.7 4853784.4 4256531 4163090.6 2510432.8 4865785.3 2528373.9 2331537.1 4392608.4 5516508.3 3630193.7 3010055.6 5006512.9 3408096.9 5140612.7 4639456.8 5693724.2 4442492.6 3452485.8 4708025.2 2918040.5 3865498.9 4961357.2 5379929.3 1752849.9 3994461.3 1729750.7 2616765.3 3350100.9 3679915.8 2431207.7 3543105 3011386.7 2998265.9 4024656.4 1262059.8 2919285.5 2088565.4 4721543.1 2757366.8 1963984.5 5069650.5 5326528.1 3511281.5 6503964.4 5060781.3 3417168.7 2782774.6 4943511.2 3344968 2128182.9 3893635.9 4436608.8 6701741.1 4204449.1 3932106.3 1908408.5 3848010.7 2844963.4 3963271.4 2545025.7 2111009.3 4524283.2 2492726.1 4626964.2 3261196.3 5124735.4 2412228.1 5244055.9 4299142.3 2993850.4 3175346.9 2134004.7 1054256.9 4238379.1 3103030.8 3096940.8 2097037.4 2476773.8 4704471.1 3760850.7 3839804 3856961.3 3842155.9 2747752.8 1807856.7 2118413.8 3531197.6 2088631.7 3626648 4567116.5 3416558.9 3986812.9 2453370.5 4033714.8 6585345.2 5725347 3837336.3 5048115.2 4197211.4 2336125.5 4374523 3980333.3 2496276.6 4570216.8 2957160 3458659.1 2192917.6 3643411.3 5538719.5 0 5280262.7 4495393.8 1533918.7 5421185.2 2690585.5 3062828.6 2649433.8 3314848.6 2911027.4 3140428.7 2730143.5 3423472 4760042.1 4706732 2596667 3423509.5 2763307.6 3033865.7 2911803 2814966 4753744 3130822 3043148.4 4744428.6 2192600.3 2188960.6 2906246.2 5557293.6 2558086.4 1880927.2 2736827.3 2543446.8 1226023.1 2605882.8 2925461.6 4215923.3 1889711 2714948.8 6250843.2 2208887.5 5855680.9 4142537.4 2616871.5 1946219.3 3379161.9 3973412.9 5185656.8 3455248.7 4785048.2 2112435 2774456.2 3558490.6 2986640 3193624.1 6137202.1 5878499.2 4865862.6 2778318.4 3930165 4446609.9 3005396 1732681.2 4273948.1 4725564.9 4950192.3 3388204.1 2452581.9 2493655.2 3127211 2914779 2477353.4 2772898.7 2340866.8 5636113.2 4868951.4 3240357.2 4718270.1 3509078.5 5594873.9 2183800.7 2567426.3 3057254 3442327.7 4351548.6 4988400 3863032.2 1519118.3 4869288.2 2220512 1748361.3 2215668.1 2566484.5 3850359.3 6177360.1 5360573.2 2870105.7 1604505.8 3649203.6 2277366.5 4061421.2 4549856.2 5507857.9 2530924.6 5231798.6 2841789.8 4030614.4 3193731.6 1880025.7 3994809.1 221.0666_287.5 C02655 6-Acetyl-D-glucose M-H Unique NA 221.0666 287.5 3 221.0735_21.3 8167050.3 0 6795069 6031383.8 9399567.6 6135294.5 5883310.9 11416055.7 5579108.2 11739404.3 6102156.2 3745802.9 4474897.9 4243125 5635327.4 6002317.6 4741269.6 9209126.9 5008392 8093705.3 13205662 8380735.8 6005570.8 3212254.2 8628154.7 4877162.9 3216249.2 9405302.3 10726960.7 5628743.1 9769569.1 7181138 6561823.4 13990991.9 4753687.9 6180032.6 6339763.9 4103910.1 9921423.4 9234498.3 5627377.2 5850475.6 6559905.8 8725462.4 10825102 7159454.9 10496902.6 7465975.6 8998263 4310550.6 10932906.3 14464539.8 5920458.6 4985780.7 5729599.4 7939906 9424635.1 5320653.6 11457426.2 0 3650729.2 5931924.8 12813017 11644226.2 14025597.7 9004404.5 6934580.4 9982734.3 6686302.4 8597041.6 8584725.3 7153610.5 7321253.3 5794546.3 4843323.9 4464373.4 6825561.3 6987336.2 6272360.2 14013182.9 6985765.2 7345043 5950708.3 6220571 7024235.4 5753741.1 7184283.4 7780408.3 5431298.8 5143649.3 5977696.4 6099501.9 5432032.3 6794362.3 7490031.2 5370297.8 5534431.6 7151421.2 5820602.9 4323619.7 14318609.4 3742666.6 10801612.5 3466344.8 5042650.4 7499050.2 6039187.2 6546239.3 5506028.4 3436304.8 6295223.7 8927979.5 3817000.9 0 9579946.1 5144431 8359757.4 8058480.9 8672941 9171407.8 7367791.5 7855518 7513185.8 5391858.9 10450979.4 6888193.9 4533414.4 9321267.6 3278922.4 8657890.4 5779511.8 10108222.1 10157623 10390981.7 8263955.7 2860503.3 10677219.7 5163607.2 3714104.5 7438026.9 7492225.2 5577776.8 5486254.1 10085306.1 9839694 0 7040960.1 9147593.7 7592069.5 5892926.5 6720660.6 4857207.1 4664465.5 3540883.2 9095755.5 384172.9 7294552 6472304.6 7611467.3 7024988.3 6653325 11495116.2 11748150 4973932.3 0 10876126 6426683.4 5204187.5 3299558.9 9091815 11103936.1 9326927 9365829.3 8167634.5 6990906.8 9207726.9 13818072.5 6510049.7 5987923.4 12066762.4 5380041.7 5757355.9 6380219.2 9579422.9 6765977.3 6555997.3 5465982.4 3869885.2 4698378 7707146.5 7336860.8 6873150.3 7456508.7 6180750.7 8717265.2 8642705.8 8937636.4 6032099.8 7268255 9837890.7 3783670.1 5712686.8 10364764.9 14152625.1 7884643.7 6199955.1 5625586.8 9766526.5 6986715.2 6882963.1 5283758.6 7551727.9 8759296.1 8190052.9 0 6487590.8 9024148.8 3989042.4 10060412.6 5722670.8 7163284.5 10701750.4 7694003 6959271.8 7120496 6215367.7 9872050.4 4167079.8 11637903.4 9812032.8 7792308.3 4631464.8 9624113.8 12694166.2 0 5180066.2 4866566.9 4571720.2 6341236.5 6373282.5 3873644.9 4917930.3 8417116.4 6310737.8 4267951.8 6656611.4 4149330.8 221.0735_21.3 C07815 Fluticasone M-2H Unique NA 221.0735 21.3 4 221.0819_292.9 2569518.2 1602437.7 2229133.1 1707265.9 813321.1 358019.7 261561.9 1082745.8 1437465.4 1191319.5 588518.2 943427.3 1543120.1 639006.3 1715255.6 1305356.6 1580645.5 869904.6 1195051.2 883563.2 1573548.1 2636912.7 864935 1797626.9 1431942.2 1372564.9 518313.9 808791.5 2284787.4 1379738.1 1540539.1 1412786.2 1405271.2 827601.2 364322.1 962181.5 927645.6 916505.5 647417.4 1451438.7 1040950.4 1668041.1 1145125.9 829491.4 965719.6 684307.9 1380903.4 1020550.7 1529685.5 874566.1 1080148.6 1114473.6 2025346.5 1453287.5 1977071.7 1765395.4 1802697 1717879.7 1519530.2 1192940 762765 1656790.4 2839313.1 788564.3 1501359.9 711610.2 919357.4 982897.2 906197.4 1336369.5 681568 731213.1 2203590.9 1089208.2 975302.8 1914770.5 1106513.5 693871.9 600277 671435 549440.4 888725.4 630180.1 727297.3 1181254.2 924941.7 1427929 1178286.1 761269.1 974711 1052491 870681.2 636965 932011.6 955145.7 897772.6 1194552.2 2254492.9 1419273.2 1007832.1 1126158.5 1955487 1161182.1 736326.5 1282815.2 916671.4 778896.6 878172.4 805170.1 678786.3 883412.4 736960.3 940987 1028318.8 866726.5 939658.5 871980.8 936555.5 1763768.2 1630632.1 1047455.9 1623334.6 989391.8 1179531.6 1018197.4 1139831.5 1144140.1 1107100.9 778163.2 1110181.1 1077874.9 772520.8 961388.1 863967.7 891794.2 773411.7 1064829.2 2930338.5 850368.3 960611.8 1304733 929466.7 1086799 1203881.5 870605.8 1620700.3 983028.7 1970850.2 1539912.4 815927.5 1259662.4 848032.5 831670.1 710002.5 1112834.7 790388.6 749376.9 752739.4 662047.8 706982.3 1389822.9 758093.9 549401.4 1032104.7 1329560.4 2304997.2 1049464.4 2006298.3 744083.1 595556.9 1203238.8 1699292 1181433.3 1403579.3 1522909.8 644568 591856.8 1750645.2 1031728 1315118.8 734484.2 940099.4 797450.1 1545857.3 1911299.9 1921545.9 1374969 936987.2 895392.1 1214781.6 737619.6 1625253.8 3390070.3 1186776.1 2094514.3 1204145 1627204.1 1781700.7 763798.6 2109199.5 606138.9 1885261.2 1720527.6 1918879.9 453031.3 979376.6 1860717.9 1324193.5 679331.3 1603214.6 1454250.6 2427366.9 525926.7 781982.3 1259564.5 1476437.4 1600364.1 570753.9 1454365.6 1952536.9 1177121.7 751471.8 729353 1654362.9 1879198.8 1169648.6 1414150.6 478785.9 972166.1 533895.5 976744.1 632206.7 1269685.4 356285 2330399.8 1140069.3 560419.9 1370684.8 831060.4 1083403.6 481778.8 1783114.6 1840976.9 1091273.2 1059506.5 632214.6 1419849.5 221.0819_292.9 C10429;C10449;C14175;C19228;C20225 Apiole;Dillapiole;Dillapiol;Diethyl phthalate;Diethyl 12-benzenedicarboxylate;Diglycidyl resorcinol ether;Coniferyl acetate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QQRSPHJOOXUALR-UHFFFAOYSA-N;InChIKey=LIKYNOPXHGPMIH-UHFFFAOYSA-N;NA;NA;NA 221.0819 292.9 3;3;3;3;3 221.1167_28.4 132219070.8 25510785.7 66999418.9 76833662.7 92086907.2 22131153.9 11946397.4 16075809 17259891.7 20771013.1 28358919.7 24677376.4 39855817.9 20216174.9 15959478.1 21460387 26860719.6 20973270.8 5794519.9 22406459.3 36097206 19112854.9 21050713.2 26074990.3 30768247.9 19185831.6 44786889.3 30798084.8 30542848.7 29686131.7 26907458.5 28681637.2 22282729.4 19962102.8 15593472 17724550.6 17595329.8 25437343.4 15679425.1 35328998.4 45593942.8 20968438.9 27488106.2 77274559.2 60343250.9 53460164.6 94466715.6 89877957.9 47920664.5 51568227.7 86370613.6 43956764.7 40907113.7 55470292 25243656.9 31826314.7 32564163 33736346.4 32167464 26522463.5 33297522.1 26423671.6 35380364.4 18552870.7 23455694.9 45379518.5 35251593.3 39558397.1 51607496.8 34505909.3 30022981.3 28528189.6 40404473.1 50457978.3 55403484 60339801.7 35198241.4 47753355.1 48545442.2 38668991.7 42813386.9 50795271.9 58616103.1 40464162.1 31111231.5 27992486.4 40245873.4 24470808.8 28322463.6 22227946.5 25158124.7 30661948.4 30265130.4 27029159.3 34704726.8 26295643.2 31127119.9 45768447.4 49923042.9 32081569.7 43875673.3 51881546.5 35048664.9 0 40379685.7 28339462.3 42351817.8 37081299.1 42110696.6 41096601.4 35924218.1 26745982.2 30119919 42226303.7 45029308.3 39173260.6 37965261.5 28724667.9 17967871.9 25359223.6 25959017.1 36507504.3 21366229.1 58971055.4 34101292.1 34789770.2 18128258.2 25476434.3 28174985.7 24501858.5 14576496 24344759.6 38095873.9 21934727.4 30114321.7 15449747.5 13335519.8 34643808.9 16083489.5 95820785 55674073.2 29001870.6 52919876.2 47348540.1 40230104.7 49737415.8 94939767.6 102534944.6 74651130.2 43158893.1 70551584.7 29941610.5 24561140.7 10355248.6 46850099 0 40830398.6 23951047.5 56124602.4 45798591.3 28615714.2 54971289.6 44623137.8 43064041.1 27726651.6 19756322.5 40765142.7 38512219.6 8024203.3 44595389.8 35148355 21243897.1 22889635.6 73156626.6 37691677.1 41403597.9 54326940.6 20147235.5 21725547.3 43239882.7 43855614.8 29646257 18312570.7 47311039.3 31928354 30722542.3 30620109.7 21653769.1 40347543.4 52241088.3 33816635.3 35161832.9 43967665.1 27448595.9 32126187 24514010.1 103788951.7 58149016.3 33125137.6 11922156.2 10760775.6 12692514.5 8026849.2 5892232.4 7646559.8 7044652.9 8940098.6 8281124.6 7836018.2 641418609.9 12911091.6 11594478.5 7576548.2 10407682.1 91083387.2 9186103 8424350.4 7776851.6 10585298.7 8156310.7 9212966.5 9593462.9 14549435.8 13607292.6 10564099.8 9360837 8981290.3 74890533.8 8546008.8 9611869.6 8720449.3 8480672.7 6808807.9 7845437.9 3498559.6 8611268.2 6114171 5805898.4 732085127.9 9080276.4 6141853.1 6943592.9 7108421.5 11109288.3 10708098 9364538.6 12669602 221.1167_28.4 C02533;C04223 Dehydrovomifoliol;(6S)-6-Hydroxy-3-oxo-alpha-ionone;(-)-6-Hydroxy-3-oxo-alpha-ionone M-H;M-H Multiple NA;InChIKey=JJRYPZMXNLLZFH-AATRIKPKSA-N 221.1167 28.4 3;3 221.1547_167 1263048.1 1469332.6 1585739.6 1669500.1 1499483.5 4438893.2 3551948.9 2418780.9 4703453 7106950 2834533.9 2892287.5 1792473.2 2484234.6 3704946.2 1206745.4 1901081.3 1988175 1799764.8 2758896.5 6764846.4 2391062.4 2215008.7 1330318.7 2888114.1 1879491.2 1857156.3 2344629.5 4689860.2 3312855.7 2387429.6 3172374.9 4842524.1 2357904 2258251.5 2660328.4 2358334.6 2048538.6 1800475.5 1825162.9 1987082.8 4283814.7 7117569.2 2272845.8 4796707 2697425.7 1423458.5 2332138.4 1727871.5 1682152.6 1873399.6 1378231.7 1641819.4 1605528.2 3307067.1 811528.9 2042148.2 3157786.8 2659299.1 3457608.2 2682189.5 2412898.7 683622.4 3137155.6 2385087.5 5280454.1 1817056.1 3051731.8 3441437.5 4225616.3 2022788.1 6976592.5 4104438.2 4949566.8 1588802.4 1724916.6 2042658.5 3750354.8 3440338.1 2319794.9 1997379.7 2580753.6 3655083.8 1532499 3986124.2 2065096.8 4326333.8 2155297.9 5234212.3 3219005.5 2317946.1 1241103.7 1644059.2 1717091.6 2202789 2625559.3 6736590.1 1409780.5 1298627.1 1274926.4 1791201.9 1623225 1907100.7 1614094.2 3748555.5 1114963.8 4012773.2 2079818.8 5974619.2 3545559.2 3398408.8 2134131 5477354.1 995957.1 4262018.1 2284532.8 5994005.4 2194822.9 1444284.1 4074033.4 735346.5 2543319.6 3605086.4 1789151.3 4268072 2110951.3 2178440.8 2710416 1873403.7 2303991.1 1272959 5715366.5 4864572.3 2913141.6 2222791.4 2240259 2065509 1018343.8 3202409 3470658.9 3457956 3769640.4 1418285.6 1502814.2 5609581.3 2703701.3 2329107.1 1663197.3 1581939.1 1020336.8 1647464.2 1424093.3 1683592.4 904828.3 5535141.7 2102668.2 3465018.6 2168617.1 1728053.7 5657320.3 1649199.6 2270649 2097001.3 5044964.8 1948129.5 3539431.6 5451557 2962823.4 2230258.9 2131126.8 1634822.1 2112537 1746282.1 1783451.9 1513887.6 1432863.6 2531991.6 2522639.8 3932294.6 2890690.2 4702127.9 2717595 1660360.4 4506820.7 6729153.5 2851785.4 2738181.7 2857376.1 1594378.1 3847021.1 1406160.5 1613728.4 5120989.6 5436594.4 2721974.3 2606648 2292887.1 1721776.7 1742179.6 1890565.9 1329175.6 1805980.9 2503009.2 4439679.4 2449939 2100798.2 2367726.2 2541519.3 3479661 1140671.5 3607477 3755582.9 3726240.6 3083168.3 3423871.2 1947952.5 10708695.6 1580392.8 2758974.5 3784140.7 3502584.7 3273243.8 1929077.2 1862272.1 4191933.3 2553932.6 1610705.3 2637268.6 2680666.1 1579974.7 2290127.3 3026604 2411794.5 3048985.8 2571397.5 2879803.2 1873556 3389556.8 1276486.3 3489922.2 2203367.4 4111347 2120760.4 1754517.2 1868655 1976116.4 1625081.2 221.1547_167 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M-H;M-H;M-H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 221.1547 167 3;3;3 221.1548_76.3 0 35159.7 455375.5 123515.8 23862.7 211313.8 150708.7 127775.4 121392 110039.3 432224.4 155386.4 168374.4 84461.3 23271.1 44997.8 151496.5 202962.5 238888.1 183331.8 147847.2 195980 102388.3 193118.5 101708.2 1161941.8 52338.4 280453.9 134103.8 380752.5 142544.6 101090.6 333885.6 116439.2 80055.6 252278.5 169481.3 109811.9 114710 87903.3 8580.3 156721.2 102879.7 186253.2 299872.1 191942.7 93255.2 86654.3 287653 56445.9 92832.7 0 504013.7 9335.8 131372.1 177302.3 180162.2 116411.2 84192.1 203662.7 40586.8 263925.5 130002.7 231101.3 152850.2 109552.8 138133.9 4939 335052.9 37292.4 418356.1 94277.7 342368.1 21798.1 329587.1 0 12533.7 137281.7 167808 69002.7 329299.1 125456.3 385059.5 62316.5 40863.9 24156.2 257007.8 179637.3 247013.2 295780.2 215786.1 45992.4 267806.6 212349.6 131217.7 237396.2 278526.8 0 507921.8 0 299445.5 1285647 77911.8 108909.8 123469.7 170762.8 176723.8 110138.1 124064.8 113454.9 127643.2 150601.6 178273.7 178338.2 205156.6 148697.4 143445.1 145335.4 118719.6 151243.3 148668.8 125127.9 177652.1 83098.4 180634.6 165203.5 166553.4 124634.3 127184.3 148244.9 167148.9 150545.5 153095.2 166013.1 106373.8 157647.8 117871 145330.5 101714.4 125442.7 125215.7 153033.4 119531.8 112309.4 150000.5 121099.4 904174.2 154282.5 63237 0 0 0 327793.8 183820.7 345863.3 387263.7 348204.3 297990.9 220647.5 190098.5 235351.5 100682.5 103430.6 280525.9 217729.5 236447.1 320184.1 204967.6 216211.4 123536 261827.7 0 231801.5 0 39360.9 187950.9 308818.9 314272.1 185024.8 494032.9 297136.4 0 204802.5 403618.4 164713.8 220655.6 265100.1 0 39375 262556 73859.1 135613.3 73359.9 108554.5 83977.4 152120.2 4972.6 198608.9 29009.2 63341.4 1257408.3 314929.6 248064.8 129407.5 113039.3 220340 160153.9 188439.2 78375.6 127629.1 95364 183744.1 118524.7 170537.6 714960 116858.9 131870.9 124771.1 171666.3 197967.2 93772.7 88778 0 124894.7 175254.9 133256.5 240914.9 141889.7 169336.3 122911.4 160818.7 139161.6 195966.4 103965.8 165500.6 197316.9 168603 97279 174113.8 146590.6 141194.4 80926.6 78367.6 0 88953.7 0 77916.8 221.1548_76.3 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M-H;M-H;M-H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 221.1548 76.3 3;3;3 221.8609_31.4 1203261.1 2401245.4 2399697.7 1942822.1 1314380.7 512980.7 1853019.5 1010094.8 1307749.9 1687817.3 1294903.6 938767.5 1527526.6 1413543.7 1641245.6 1502730.5 1660801.8 2585546.5 1296321.9 1348733.9 1524595.3 1680200.7 1882287.2 2414773.4 1553781 1812931.9 2686363.3 2745802.5 2469447.5 1614322.7 2788172.1 1482007.2 1624754.3 1749452.7 631300.8 1466006.4 1597532.4 1316698.9 1672494.5 1586182.6 1041027.8 1785060.9 1996276.3 840596.5 1321273.8 1217705.4 217032.8 1311582 3645554.9 3455992.6 3562082.5 961393.4 5427567.2 0 1265457.5 1500780.9 1130844.3 1396981.1 1146258.9 1885475.5 1705231.9 1918736 1369456.6 1462067.8 2311726.3 1104943.7 1770531.3 1305600.9 2686227.4 3246789.7 1485836.9 1692019.9 1775513.1 2317286.6 1715324.2 3834717 1424274.2 1467404.1 1422601.1 1161920.3 1416171.7 1619295.6 1213862.2 1560116.7 1221995.1 1273741.8 1474618.5 1670983.7 1505494.7 2069085.7 1835907.5 1378287.1 2539189.6 1360493.1 1424466.4 1309822.6 1638608.4 2127099 1033123.5 995868.3 2674962.9 1367631.3 1044585.1 2570609.4 0 1273277.4 1049688.1 1291692.4 2801972.3 1120916.4 3500806.5 1258707.4 1311770.8 1661727.1 1290022.2 2127872 1091151.2 1544392.5 1358013.8 1569760.7 1505790.4 1703631 1770847.9 1494464.6 1401825.8 1344677.7 0 1408612.6 1330140.5 1350584.9 1321844.4 1710247.8 1529377.5 1356510.2 1777659.9 1819223 1539150.5 0 1156554.2 1354464.5 1264247.4 1195752.4 1627457.4 1448854 1512339.4 2204085.6 1685412.4 4642373 4283211.9 3476339.6 1902065.9 4684536.1 1775317.6 1342075.3 1391139.3 1828066.3 1530828.4 1417674.7 2685006.5 1063531.2 1420658.8 1567654.1 1763177.9 1650879.8 1300495.7 1908961.6 1573584.2 1539477.1 1297959.6 974566.8 1642629.8 1468376.8 1194648.3 2818826.2 4078162.2 1373491.5 1209841.7 1799265.3 1288187.2 1536937.8 1304779.9 1635034.9 1458604 1231170 1384262.5 1341115.2 1134749.4 1739269.8 1351140.7 1122638.1 1221439.3 1280932.9 1265410.6 1168425.1 1288718.5 1612971.2 2542384.6 3064383.2 2500322.7 1131520.5 1570336.4 1988349.7 630412.7 1677576.3 1433741.2 1602525.3 1513554.6 3338433.9 2105111.1 1962594.3 659066.2 1395217.9 2111179.8 1792179.4 1149564 1565655.7 1225722.4 1227195.3 1288293.2 1747848 1662010.8 1744005.8 755680.9 1059704.3 1194122.5 1448084.2 1560982.3 999195.9 1585180.4 1056413.1 1511067 3681176.9 1284565.2 1916338.1 0 1309963.7 1464739.6 3785543.4 1160198.4 1870884.6 1823609.1 1522126.1 1709020.2 3238217.9 3097893.3 2928722.9 1798155.1 221.8609_31.4 - - - - - 221.8609 31.4 4 221.9446_42.6 0 0 0 0 0 534567.2 606236.3 0 993180.5 945996.4 830340.2 537304.3 0 1418380 797841 0 0 139380.8 462252.3 383795.5 641188.6 1079128.3 542352.7 461718.6 0 0 0 0 955144.7 813826.7 0 0 1174808.7 0 399417.5 918559.7 278527.2 441071 0 0 745405.2 759182.6 759095 707068.6 1316046.5 905608.2 0 0 0 0 0 0 0 0 1248949.9 729226.7 844781.4 920358.1 318021 624704 1132614.5 0 483178.2 1001645.7 1204666.4 648934.5 585698 250375.8 486261.2 505791.2 0 803451.9 704310.1 0 0 0 357470.5 742753.6 747281.8 1142945.8 645609.4 517569.4 1200088.5 0 532680.7 378653.1 0 1026044.4 679479 302733.5 1115777.5 1119092.7 407991.4 0 0 907558.4 289234.2 0 0 0 0 0 0 598269.1 0 1838310.6 669037.3 499284.8 384944.7 721413.5 1103898 0 747544.7 664321.1 453902.7 374944.7 724758.6 364282.3 597808 0 606116.1 0 1506356.4 0 662496 0 928515.1 912204.8 0 468066.1 0 551743.5 954614.8 639557.3 661422 533304.9 525686.6 0 0 830667.1 684675.8 303302.7 0 693861.6 842742.6 0 1388682.9 0 0 0 0 633594.2 882154.4 407107.8 615630.2 0 0 636520.8 633736.9 501783.6 1150377.8 550664.1 526439.9 579733.4 643711.7 2105393.4 368425.9 0 654606.3 0 641474.6 451737.9 908895 0 0 466228.1 536909 660052.4 710470.4 1089809.8 667180 1135896.7 0 808228.6 424874.5 842096 913994.5 600126.5 567164.7 468820 557269.3 564917.5 1661617.6 0 552495.2 906240.7 0 803102.6 0 0 0 0 1372711.9 1564169 1071478.3 1018653.3 675986.5 442719.3 715762.1 0 439337.5 0 472325 664535.2 0 0 946437.4 513489.7 0 951419.3 0 1051530.4 0 0 526958.6 0 593808.1 0 553582.3 488174.2 1173146.7 523420.2 0 452138 0 268824.2 0 0 0 799920.6 646746.1 875178.5 0 0 0 0 239061.1 221.9446_42.6 - - - - - 221.9446 42.6 4 221.9558_73 0 74360.7 0 0 0 0 0 0 0 0 3202997.8 0 0 700272.3 0 83408.3 210045.9 0 4168456.9 0 0 0 0 2496841.7 0 0 0 2844779.2 0 2728460.5 0 235081.6 2052959 0 806451.3 2023851 2603824.4 405053.9 0 0 0 0 0 0 0 0 0 0 0 0 326761.9 0 0 0 0 0 0 0 0 0 0 2879997.5 0 0 0 0 0 0 0 0 2845191.4 1051582.4 0 0 0 0 0 0 0 0 2515098 0 0 0 0 0 0 0 0 471837.1 0 2371373.1 1451194.6 160615.4 0 107818 0 0 0 195346.6 0 0 0 0 0 0 0 0 0 0 0 0 219476 0 1711547.1 188260.4 2486674.6 2877469 0 0 0 3763246.6 252375.8 0 0 0 223734.6 0 1182167.6 0 0 3351736.2 0 0 0 3022210.8 0 0 0 0 0 224462.9 0 0 0 0 0 0 0 244675.5 0 0 845544.9 2212438.1 0 0 0 231646.5 2195047.6 0 1015146.3 0 2880191.6 0 4817308.8 312368.4 0 0 2026139.2 0 0 0 1250368.5 0 0 2531387.7 2824231.6 0 0 0 1963009.5 0 0 0 438581.3 0 0 0 0 0 0 0 0 290766.1 0 264144.3 0 0 423329.2 0 0 0 0 0 0 0 0 0 0 1146028.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2993168.3 0 0 0 0 1615167.4 0 0 0 0 0 0 1904231.7 0 0 0 0 0 0 0 0 221.9558_73 - - - - - 221.9558 73 4 221.969_63.8 394971.4 0 0 0 0 374123.4 248812.9 592286.8 0 0 563505.6 187153.2 0 0 404403.1 0 0 654996.8 420596.3 274870.5 0 0 0 508356.1 0 0 0 0 0 0 0 0 0 0 78601.9 291737.7 405420.3 0 0 0 331296.7 389653.9 395154.9 362946.1 339064.8 550914.2 0 0 0 0 0 0 0 0 0 344151.9 0 517437.1 365664.9 0 246525.5 0 529370.1 94346.9 0 548908.6 0 478653.9 0 0 0 0 0 217523.3 0 0 0 0 105307.9 0 519936.3 0 0 0 299134.1 0 0 475379.6 343757 517056.9 487781.8 473921.5 0 0 0 414670.9 358135.7 0 0 0 0 0 0 0 0 0 533128.2 0 424484 242995 0 0 0 312890.5 427675.4 0 460941.9 434171.1 362620.5 0 0 0 385469.1 0 639522.7 0 328024.8 0 0 0 0 416712.4 0 0 407570.8 498707.1 0 143679.4 0 0 349605.9 0 0 650698.6 390503.8 0 0 0 0 0 0 0 0 425116.6 395747 0 0 375964.3 0 0 0 130901.5 418989 0 468669.4 214172.3 0 0 451439 175425.7 0 232995.4 0 0 0 0 531772.3 250430.7 498188.6 0 0 0 0 0 504625.9 0 0 484738.3 0 0 0 530626.4 0 0 406361 446215.9 0 0 0 0 0 0 495304.8 0 0 0 0 0 0 0 274087.2 0 0 0 572747.5 423480.3 524337.4 142747.6 0 0 0 0 0 0 0 0 234733.3 0 558104.4 477793.8 0 466322.9 0 444188.8 255869.4 217827.1 0 239837.9 0 0 413532.1 0 0 0 0 0 0 221.969_63.8 - - - - - 221.969 63.8 4 222.0303_23.8 5785365 7936401.8 6755518.7 7468507 11834339.1 8405986.9 7097508 8164762.3 11131124.6 7833252.6 7627413.6 7554929.5 7478337.4 9135429.9 7871016.9 6595836.6 8841964.1 13910713.2 6868184.3 8745735 8456619.7 8795913.2 6640588.3 6533580.3 8439613.4 6922076.6 6356468.1 5745848.8 9626651.2 8504783.8 9641208.5 8459177.4 10441338.1 6242617.2 15286848.2 8207765.7 7511370.7 7370502.3 8833016.8 8946143.3 7782968.6 8393345.5 8861880.8 7188444.1 6544768.1 8294626.2 7521804.2 7437965.6 6717486.6 6272969.3 8186073.9 9180049.2 7424282.4 6419455.9 7461815.9 8043769.4 7825388.5 8053850.8 6613254.2 8913003.9 10933730.8 11737518.1 6870618.9 8462079.4 10468234.5 11336313.5 9367268.3 8425690.9 8155576.7 10114343.1 11999284.4 10101420.1 7587723.4 6103916.8 6751166.2 7361864.9 6571390.8 6814137.5 8603598.2 6720351.1 6009899.2 6812152.4 10007404.8 6045430.8 7320101.2 10594001.2 7959905.3 6330713.9 10824460.7 8740767.8 9299676.9 5769745.8 9312132.5 4807055.8 6540863.2 6869207 10361072.9 6420287.2 6262690.4 8471678.7 9050307.9 6668665 6792367.4 9795884.8 5698352.3 4676761 8192847.1 6824040.8 7496867.8 9131445.5 9622469.4 6375429.7 10780522.2 8241357 7084305.8 6302551.9 12853834 9071769.4 5800462.9 7232639 8907239.2 11776680.6 8150242.7 6905527.4 8410192.7 7894197.2 12797274.9 7494515.2 6087950.1 7898627.4 7997647.3 9466296.6 11050588 8813791 7889083.2 7559283.6 7406862.2 4864434.7 7482782.8 6411480.1 9646854.1 6875200.2 8891675 7147987.8 10312158 8366186.9 8384051.2 8862272 9852015.7 8576011.7 7198415.4 4554446.3 7483060.4 4990621.6 12234471.3 7748434 6493354.2 7369494.1 7396037.6 7714877.3 7963475.9 9880448.5 5505277 9383859 10463309.1 13042384.1 7366707.3 8079503.5 9607470.8 7674938.4 7199535.2 6329702.6 7555302.2 7224814.3 5009022.1 8534273 7688717.5 8075994.5 7083927.8 7904266 9913751.2 8524637.1 6587874.8 9101765.6 10303574.1 9947577.5 9436469.3 6445574.3 5959645.6 9877121.3 7450332.2 9698076.3 8313104 12273407.4 9613721.2 7216802.1 8037105.8 8479737.1 8548486.9 8554496.7 6717218.5 6683522.8 8577867 7172458.3 7347964.4 7890569.1 9219243.7 11410477.5 8379349.2 7398603.4 7001048.5 6517117.1 9979387.9 9625268.1 11097675.7 7557859 10277055.8 6311528.8 5082012.5 8871852.1 8355240.1 10569677.3 6240925.8 5765891.3 7708636.5 10827316 7117651 10069360.7 9867119.8 7993556.5 8003795.3 7501725.5 4892776.5 9435994.4 0 7341898.2 7774707.6 7380467.1 9191118.2 11481847.4 9449329 11925465.2 7634194.5 5613256.8 5703940.7 8938849.9 5846073.3 222.0303_23.8 C06559 Deethylatrazine M+Cl Unique InChIKey=DFWFIQKMSFGDCQ-UHFFFAOYSA-N 222.0303 23.8 4 222.0467_22 83072938.4 43418719.7 50813609 51239579.9 77515478.8 48084914.3 43346575.7 42083355.3 43309672.3 43188229.5 43388487.3 48107294.9 57776737.2 47755407.9 43669821.5 46972366.6 48450032.5 43982525.1 38484806.4 45864669.2 51066629.7 44214952.4 45394012.5 47289223.3 49356210.8 37956707.4 38495468.4 45076639.5 49695811 46576639.2 49761097.6 48854620.3 45958785.2 45242004.7 40332534.6 43142039.3 43581258.5 49424065.4 43477553.3 51150244.2 56951208.5 43837438.9 51668128.6 72960468.3 65087062.4 63157949 84155847.5 81795749.6 41582882.7 40038421.4 71539281.3 59934638.9 40578969.5 39055089.2 45080185.2 53690802.7 51999209.4 53597257.6 60650522.4 46704845.5 54583428 49557788.5 54300869 39455333.5 45645546.8 65273414.8 58716650.1 59819496.2 74531511.3 58906438.3 45580689.7 49826066.7 65755293.8 65292809.4 34070924.3 34463737.6 58940595.6 66574937.8 61248677.5 56483614.1 61281458.8 70001713.5 75044466.5 56625043.1 52933597.9 44425015.4 58316016.7 44178564.5 49422134.8 39431396.8 47735576.5 42354259.3 45245509.5 49803179.7 54654648.6 46639196.7 52839322.5 25976299.6 29850791.7 35011483.7 53154495.4 37628986.4 37312422.9 31409640.2 54597625.7 47229178.2 59647922.9 56376685.3 59687805.1 59200167.4 56355473.3 48927093.9 50282416.4 55537773.4 58159449.2 58731896.3 52812300.6 46246736.2 42443218.6 48970257.1 50867741 50939093.8 46224386.6 42547673.2 54890511.3 57876268.3 39035962.3 49926412.7 49316703.8 49522109.2 44468906 49552722.5 57000213.6 50070601.7 54221381.2 43526397.6 41237659.5 51997850.3 43482543.4 85127080.3 65856470.6 48398407.9 61886341.3 54671692.2 56223457.2 62138834.9 55362420.9 62811527.8 67955904.3 48321906.2 43661051.9 23517484 42623731.5 34681984.8 57746446.6 16987072.3 57318947.4 44126661.1 65538826.8 59514145.7 49393522.7 63393703.5 57329225.5 58052238.3 46181965.8 44859799 59164524.3 57671954 33994147.5 61324814.8 58993216.2 50030440.5 50583737.9 48363813.3 25546094.5 58479953.8 67897799.4 43802591.5 44635391.4 65094724.6 57094674 52226061 41490577 64425239.1 53463807.6 49593703.7 46998662.5 44349091.8 60848802 66953473.1 55144449.3 56053303.1 65880251.1 50196849.2 45697422 47834763 61579204.7 41872174.6 43445303.3 50736086 42558917.3 40101670 51852166.5 34808888.1 47989169.4 46164513.3 58651747.5 59867065.6 49804012.9 74765623.7 59625457.3 53926411.5 48541208.6 57273497 64195880.8 60362840.5 49193177.6 49039708.1 67195229.9 50937614.3 57689169.7 63375420.9 51344086 46408433.3 65565719.2 61586576.2 56806653 56927456.9 58225355.7 67953010.4 58371722.7 49821550.6 42601602.5 53935840.7 14493271.4 54021521.1 42097606.6 40228542.9 44645804.2 62317736.3 40134345.4 40480955.8 48884216.8 30053571.9 34486505.5 42298474.4 47988566 222.0467_22 - - - - - 222.0467 22 4 222.0496_30.1 0 17181420.8 14371128.1 11490457.8 0 14432399.3 9059520.3 22317795.8 12896834.2 0 9218254.7 672417.7 0 11204405.9 13095281.5 19375774.2 262725 10451933.1 1914130.6 740554.8 2406957.9 2048902.6 0 8012998.8 0 4977848.6 12466520.8 0 13957606.1 12096018 2022352.8 1500168.2 9418780 8605909.9 19222663.6 0 0 0 19307219.9 10065414 0 874104.2 5319644.3 204104 0 533948 0 0 0 10015560 0 39978636.8 0 0 728304.5 4581805 3720953.9 6708037.1 0 5976653.8 6191621 5568077.6 4395182.8 4458926.4 8558400.4 0 3884775.4 941849.3 3809703.6 5738291.8 1874627.2 0 0 4725252.4 0 0 0 4135927 6513800.6 4382084.1 5821401.4 0 0 0 4459657.7 5392729 0 6193701.2 2054667.3 2019416.8 0 0 1788377.4 0 0 0 6737158.3 0 0 0 0 3746000.4 0 0 0 0 3931870.9 0 0 0 8791290.8 0 5724948.9 0 0 0 0 0 0 0 3476036.2 0 0 0 0 6651456.8 0 0 0 0 0 0 0 0 0 0 0 0 6771569.8 0 0 6248684.4 0 0 0 0 0 0 0 0 0 0 0 0 0 3646362.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5418543.9 0 0 0 6098359.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.0496_30.1 - - - - - 222.0496 30.1 4 222.0593_21.5 3911592.3 2220991.6 1956786.3 2229106 3965419.9 2290471.4 4944069.3 6163808.7 2336854.2 3116777.5 2180404.3 1759897.8 3167659.2 4860711 3226302.3 3707974.8 4149687.4 3148345.9 1561752.5 2051350.5 2351399.2 2086744 2614917.5 2210431.3 3852376.5 1865124.5 0 1808910.1 3235425.7 1756312.3 2253218.7 2190639 1854196.7 2234480.2 2424968.6 1535183.2 1816839.6 2625555.2 2655735.1 3462518.3 2566045.3 1676236.5 2690544.4 2906270.9 5254357.1 2994279.2 4172133.2 4001156.1 2101836.7 3604850.8 3338838.8 2838759.9 1863665.6 0 1870366.7 3294515.8 6265774.4 2962398.7 2830811 1425785.8 3147888.6 4437471.4 2750733.4 4219797.9 2105799.8 2987300.2 2473352.6 2282811.6 3945211 3620872.5 2594570.6 2545483 3556170.5 3172498.1 1601436.8 4636739.3 3087931 4431427.4 4761120.5 2639131.7 2154702 3050897 3645354.4 2714858.9 2745437.2 2729549.9 3997985.7 2152538.1 4296348 1186111 1805199.5 1989975.6 2382361.1 1690874.5 2808959.9 1969623.4 2334491.5 1906944.5 1830180.7 2109864.8 2620382.3 1874942.5 2372378.6 3628679.3 3499000.5 2526317.6 2981801.4 2916742.6 2862963.6 3268810.4 1029388.5 3757928.1 2366852.5 2376952.2 2884308.7 6769642.2 2906428.4 2229869.4 1258701.2 2075533.6 1988467.8 2394187.5 1902884.5 2866934.6 1945418.2 2645334.2 3942335.8 4038584.2 1992100.3 2921674.8 2388700.2 1743676.6 3208291.2 2330020.1 2308567.7 1704554.4 4002692.8 3296460.9 4307993.4 5162306.1 2825901.7 2193578.6 3121809.4 2808153.3 2693331.7 2811903.7 2218661 3395959.5 3596367 2782810.7 2297459.4 2088423.2 1555458 2450632.3 4902113.2 0 2132428.3 2328889.4 3208706.4 3905670.3 1561319.7 2382800.5 2819655.7 4367053.4 2414567 0 1935753.9 3713780.3 928329.3 3172980.1 3125595.1 2379362.6 1626425.9 3617475.9 1862582.3 2815784.3 4547776.3 1634616.4 3734995.9 3036506.7 2548915.5 2527063.1 2665854.1 2033268.3 2632799.8 2076118 2478430.4 2479753.9 2588534 2959145 5308990.8 5316328.6 3440080.2 2921342.4 2520566.5 4393816.8 3330931.2 2174778.8 2380546.6 2445163.9 2329237.2 3417993.1 2826718.7 1712242.2 2861454.3 1816435 3340469.8 4207698.1 2260012 4341535.1 2698705.9 2052202 3600423.8 6147806.5 3308643.1 4274762 2559595 4123421 2507951 1798592.8 5352737.3 2630003.3 2534135.7 2102238 2636058.7 2651201.2 1980380.2 0 2749933.8 2436281.6 2569606.6 2957041.7 1823596.8 2284265.1 1381890.7 2988882.1 2191054.4 2545302 5857958.6 3310135.8 2201261.4 2614861.4 2352379.9 2143400.7 1578693.8 2474586.1 2839204.6 222.0593_21.5 - - - - - 222.0593 21.5 4 222.0766_21.3 7609507.1 3645378.9 1992206.7 1968105.8 4797187.5 2171112.6 3346667.1 0 2105694 2828233.3 2612221.3 2886891.7 2411021.2 2256631.5 2056927.9 0 0 2118340.7 2746460.3 2445608.8 2682376.7 2119653.6 0 2385406 0 1657015.8 0 1789942.5 1720898.8 2280820.6 2926545.9 3826557.7 1857863 2933985.3 0 1402109.5 1896979.2 3116747.7 3142112.5 2764566.1 2245743.5 2507843.9 2081476.2 2513287.7 3426479.4 2368463.8 6407323.4 6088660.8 0 0 3126206.6 1442812.8 2542915.5 0 2780064.4 3431634.1 3269637.8 3804450.8 2211921.7 2645149.9 3757682.8 6230597.8 2781645.3 480684.4 4240144.4 3204737.2 3036370.9 3714329.8 3094547.8 3887223.9 3212265.5 1785892.9 2403020.2 3706077.1 1683516.9 1144042.8 1963465.5 2830996.5 2344161.3 3235846.8 1888527.8 4946607 3718361.4 3695704.2 2025517.4 2525134.7 2998523.9 1752946.9 1554975.4 1651552.9 2680272.4 1462487.9 2860665.9 5636521 4450841.4 2309175.6 4743733.2 1285604.2 1518150.9 1153806.7 3141794.5 1587106.9 1087627.1 0 1899662.7 2771201 3630436.4 3843437.7 3177126.7 2776345.3 1674557.4 2845656.9 2876396.3 3358362.5 2936374.2 1682546.4 2480837 1694638.9 2068189.1 2496903.5 6111487 1770484.8 2294693 2099586.9 3317282.6 3543966.7 1143430.8 5321251.1 2003033.6 3088212 3747920.2 1979139.3 2451880.6 3044952.3 2146398.9 1862188.7 3416105.2 1835361.3 4052135.2 3727457.8 2188148.8 1185336.9 5119654.2 5087772.8 1555514.9 3279337.3 4007216.6 2706874.4 4516896.4 2905414.3 2778064.7 1153323.3 704083.5 2542242.4 1919876.9 0 2986172.3 1808773.9 2600960.7 3352516.9 2359742.5 2019733.2 2005160.5 3787023.9 1490852 2530070.7 2474852.9 5330223.6 3509398.3 2213109.4 4532293.6 5438579 3891788.7 2858234.6 1593032.8 3889378.3 1906038.2 2815428.3 1095883.6 1972013.2 2566419.9 1762300.5 1074124 4906517.4 6206193.1 2531643.4 2620114.7 1423856.5 2808164.4 3285401.6 3653402.4 1944600.8 2400741.9 3798928.1 2273859.2 3858044.4 4681763.6 1725583.5 3538922.7 3027329.1 2388330.8 2011463.3 1591110.7 2321321.7 2264685.3 2456471 2926282.7 3962837.7 3279972.9 1988113.4 1707141.8 1231222.7 2508550 5183043.6 1935017.9 4160153.8 3997532.5 2908137.6 3192147.9 2363036.8 4876459.7 1652286.5 2497449.6 1972793.1 3252672.7 2097547.4 2290406 0 3442861 4064163.4 3357362.6 3240630.1 2360122.9 2708840.5 625440.5 1970416.7 2974717.5 1108829.1 4299270.5 3873921.6 1100303.1 1389237.8 5324144.2 4184704.6 580633.7 4167543.4 5737605.6 222.0766_21.3 C14433;C18953 Bendiocarb;22-Dimethyl-13-benzodioxol-4-ol methylcarbamate;Dioxacarb M-H;M-H Multiple NA;NA 222.0766 21.3 3;3 222.1134_38.9 7619052.7 2375879.9 2164195.2 1156389.9 2697235.4 2398678 1242620.9 0 3348672.2 2848300.8 1571427.3 1165611.3 4006760 1053752.2 958011.9 6558281.8 1585934.1 1692880.4 2440680.4 1664238 2451096.1 1808270.1 4097925.4 721554.2 6156712.2 1266185.7 1717572.2 1158874 3721569.5 2039519.3 939198.9 945109.3 3001302.5 551644.8 4191870.6 1979524.8 1131322.2 4620020.1 2800904.8 4546021.3 2361309 2082579.9 1117110.2 1329995.1 5624810.9 2906656.1 1306922.8 2805792.1 1514682.4 1065958.5 2587140.7 0 1136259.8 0 1275715.6 3057032.3 920964.5 2411135.3 2529281.1 6059125.6 2033762.2 1535279.4 1630922.6 1726004.1 4250365.8 2974615.8 1098291.6 1388231.7 5405785.8 6492310 3238066.7 1674378.4 0 1520098.5 790999.2 533507.9 1140906.8 1353449.7 4828170.5 1201019.7 3336245.2 413883.2 4402610.9 2676138.8 1620574.2 2694798 3673836.7 2077595.5 2943092.8 1551531.6 1500324.7 2407391.7 2549806.6 4379471.2 6562992.9 1447270.8 1706296 702083.9 794174.1 4329950.4 3534841.5 598593.2 512922.4 2290488.2 3956784.9 526433.9 4480826.5 3332479.4 1120599.5 2569289.7 3591390.8 0 4135957.6 1617497 1665630 1297276.3 2208565.7 3451754.9 1461604.8 3321396.5 356999 4484633.5 1570601.4 471144 2501330.3 2809447.6 1498761.6 2565175.2 2695165.2 4385476.6 0 4668026 3006500.6 1994863.7 0 3085565 6283957.3 525016.5 6916681.6 2343445.7 2729003.4 1911434 590133.9 2511137.6 3748667.7 2636002.2 1085075.3 816465.3 2028020.4 1764387.7 1198735.6 1460974.5 1899943.7 680225.9 5977763.9 1948932.9 2270183.3 1977519.3 2467389.1 1802578.6 3191539.2 4918784.8 890282.6 2082884.1 2437568.5 5154596.7 5823090.8 7138645.8 1374313.8 1192063.6 1341421.5 777908.1 2644391.3 2293902.8 1312624.3 511268.9 1044444 845281.4 3343698.1 4505576 940490.3 1896181.9 4520596.7 1863190.3 2576439.2 1711281.2 4831714.4 594174.5 1718590.7 3141656.1 4239213.6 457092.4 2986115.3 4089568.5 2427091.8 2781704.6 2023145.6 2055295.4 1659088.1 2349800.1 1312339.5 1064182.3 1841524.1 1572480.5 2773073.8 1749860.3 2163843.6 2400272.7 2082340.6 1845422.8 2842145.4 2204148.4 5817944.4 4140319 2455346.8 4049643.6 2759529.9 2683436.7 2331027.6 3218390.2 2482642.5 3355638.2 0 1206898.9 4174594.5 2674429 866659.4 2157459.4 1728079.6 1013340.4 2528412.9 1258370.9 1054327.1 1210013.6 0 1941962.8 2391477.8 3529517.4 2175835.2 3421661.3 1080428.3 3511308.7 867380 1243714.5 10794388.5 2043541.2 1248550.8 222.1134_38.9 C12058;C13138;C16704 Cerulenin;beta-Butoxyethyl nicotinate;Nicoboxil;Anhalonidine M-H;M-H;M-H Multiple InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N;NA;NA 222.1134 38.9 3;3;3 222.158_155.9 0 124405.8 0 144495.8 0 713702 210485 157528.7 362100.4 613908.5 283764.7 193592.6 103896.7 0 294188.2 129103.4 0 209350.2 0 437574.3 0 486213.5 184110.2 92491.3 230247.4 0 0 0 567733.1 401387 0 0 663118.8 267175.7 200450.8 300985.1 368040.1 193715.2 106478.8 226938.8 57296.3 270715.5 842236.4 256668.9 308613 217740.5 0 131981.5 0 150902.7 177247.6 0 231605.9 0 357488.1 0 0 313929 169615 165337.7 0 317853.6 0 0 124393.6 686813.3 0 185805.3 260494.3 319206 214454.2 867250.9 0 583590 0 186901.1 139564.1 303439.9 219548.6 231169.4 248508.6 0 0 186312.9 191780.5 166682.9 0 76662.9 503062 173395.6 134479.9 129876.1 0 0 263938.5 205842.5 655987.7 0 0 0 0 0 0 0 360216 0 285255.8 138559.8 524059.9 353476.4 141482.4 0 424443.9 0 410994.6 0 815151.2 101307.6 0 0 0 438688 214840.9 0 215748.9 0 230373 133621.2 128870.7 76949.7 0 627564.9 299830.4 0 110179.3 163375.9 108066.1 574172.8 171762.2 285173.5 316588.3 334579.4 0 0 639461.1 0 167828.5 0 122717.1 0 0 134419.1 394791.5 0 919487.9 118726.3 204586.9 61780.9 0 390645.3 174386.5 194270.1 0 316245.7 233251.6 344458.2 605884.8 378868.4 234710.3 0 0 144129.2 55053.8 142109.3 140940.7 0 371062 160686.8 528122.9 195884.1 543441.1 103328.2 205988.5 435287.9 668688 132202.3 232284 237429.2 72396.7 246523.9 93962.7 0 415619.9 344336.8 471313.7 0 0 416520.1 164396.1 0 0 189046.4 260832.7 362162.6 201713.8 0 293663.2 0 298672.4 0 340455.9 224579.2 310761.7 212829.2 345455.8 0 1210648.6 0 0 290676.8 329933.2 325237.2 181418.3 177804.6 505879.9 0 185917 166745.2 0 0 0 227665.4 0 135451.4 0 213091.3 0 264848 0 241975.1 0 378460.6 0 178743.3 0 158301.4 141704.4 222.158_155.9 - - - - - 222.158 155.9 4 222.8682_22.2 26454086.7 9082329 15783423.9 15923288.3 23692973.2 22714337.7 23680142 19621518.3 21969279.3 18118295.8 24990136.2 24161844.7 23075742.8 21120470.5 24993305.1 21932380.5 22458572.2 22073441.2 22455960.4 22124313.5 24031173.6 22794960 21623355.3 26059071.2 25362950.2 15844021.5 15084956.4 20978282.7 24352466.7 25367726.9 21646705.8 22809547.3 24700099.1 22312282 31838745 22266343.6 24364471.6 22585414.4 22798072.7 21284584.8 22789105.8 21528890.3 21376609.8 18846573.5 19180090.4 23819050.8 21208622.1 19500465.9 14626096.2 13742864.1 9383436.9 10226202 16857411.8 15013429.6 22778555.8 24350979.8 21947603.1 22217809.1 24628011.7 21757110.3 24830257.1 25679856.3 24118003.5 21689894.3 25535198.5 26185588.6 21570836.7 24170669.9 28511349.3 24963161 22282900 21377900 21902006.6 25515176.2 14369885 15638405.5 22865164.3 26187201.6 23061242.5 22233981.1 24562084.2 27393211.3 25116812.3 24428208.2 21823489.3 19176821.3 22587985.1 21888763.7 22148542.5 20080135.8 25191336.1 19838958.1 17915399 22627217.7 20646757.2 19924761 20048759.3 13877233.8 13724567.1 9219104.9 13139843.2 15516227.1 15964086 23052174 23369532.5 22547404.8 23560737.1 20816683.3 23116764.7 22341758.8 25868371 22177200.8 25061956.2 21921816.8 24278404.3 21274976.7 26099597.1 21486003.6 20997470.9 21176119.4 21780487.7 25687641.1 21286560.9 17313149.9 23663380.5 22841288.1 27674248.5 21651232.7 21664602.4 21211817.9 21073253.5 22291487.3 23930620.3 22224617.3 21038498.1 22425353.9 21355596.5 13612583.4 22232371.5 21652493.5 23019224.1 21042285.1 21157884.3 19894039.4 24774383.6 29734983.5 20304197 23888627.7 14984189.3 10339377.3 16959802.4 10511554.8 21163325.1 20707849.9 20957448.6 20567466.2 20653883.1 19408638.5 18270211.3 23876554.7 19053518.6 21400229 23288032.4 23987106.8 27460084 32336377.1 20524159.1 21352589.7 25395988.3 24451004.2 22490766.3 26404147.2 25208440.6 19312375.4 12081218.1 23190973.2 24420142.6 24794317 21999695.5 25121160.7 24041334 22044102.1 20947104.4 23340961.3 19046757.4 19926323.5 24544381.2 18659061.9 24049803.5 23346738 21125971.7 22827515.4 19198456.7 21986655.5 23048216 22107560.5 25025277.1 14967935.4 11020000.8 11051903 15047694 15218781.6 25400655.2 24993571.8 24976481.9 24528973.4 25325618.2 26994687.7 23954492.5 25007074.8 25965265.5 25508889.6 23677523.6 24449109.1 24594361.9 24951133.4 22505781.4 23345872.6 22547969.8 24230290.2 21300762.3 24448002.2 16589307.1 15082515.3 24566823.2 22633457.7 24509230.8 23790401 22674686.5 23925556 23017296.2 18031314.4 21425198 21384047.6 12956170.4 19870572.7 18815969.6 20738966.4 23010959.2 22585329.2 22801839.9 22009520.1 18933730.2 14056452 13734855.4 10211650.2 21020662.3 222.8682_22.2 - - - - - 222.8682 22.2 4 222.886_27.5 0 3050747.4 2425870.6 2453242.8 0 9076305.5 2859492 0 0 0 10272802.1 4052138.8 466420.8 1781117.3 0 8858578.4 0 0 5310975.6 0 0 0 0 4993142 0 2573314.8 2574908.4 0 0 0 0 0 0 10039879.4 702770.4 0 2613788.8 0 0 4321302.5 0 0 0 2592651.7 0 0 6431630.9 0 1739325.1 2001014 1655243.6 1363452.6 3065781.7 3070411.7 0 1115519.5 15705736.8 5166494.4 0 4322239.6 0 0 2771067.8 0 0 6184072.9 5329996.8 4697424.3 2379735.4 4713314.8 0 1199109.4 9506837.5 0 3032241.2 2234589.5 0 0 0 2497656.6 0 4227500.4 0 7793967.9 4505222.6 6700167.1 1387634.7 3128450.4 0 0 0 0 0 4631921.2 2589862.6 0 2224030.8 3159578.7 2935350.8 1537408.5 2904941.4 3604434.3 3466795.3 3276937.4 4260677.3 1703808.9 0 2082395.6 6307228 6272048.7 3836111.8 5431833.3 0 10136845 476769 6038839.7 6254179.7 14439472.4 0 0 0 0 6107798.4 3589431 0 0 2269563.9 1728028.5 3039012.6 3411251.3 6524328.2 0 3344979 1284840 0 0 4321514.7 1417635.1 3894421.2 769394.5 1211928.7 1500013.6 430794.4 7985911.5 5019752.8 0 2416238.2 3696149.1 1717648.1 2329408.3 2364165.2 2035255.6 1610259.4 4651016.8 5009543.7 3783396.2 0 1805336.4 3130762.3 762894.9 0 4140427.5 3318508.3 6548165.6 0 0 5451319.7 6351355.2 4564254.4 612134.8 1429344.8 14449661.9 0 3492789.5 2645549.2 7974930 0 0 1874857.6 6626025.4 0 0 0 0 0 5954690.2 0 0 0 4148333.2 0 0 0 0 0 0 2013393.1 1094251.2 2087713.1 2560363.1 3435621.7 3534612 7028929.2 0 198309.1 0 0 0 0 0 0 0 0 0 2063385.6 0 0 0 10470055.7 0 0 0 4055949 5574655.9 0 0 0 0 0 3131967.1 0 0 5484934.1 0 595461.4 0 4762507.2 0 0 0 0 0 0 4322924 2100931.8 1754163.6 0 222.886_27.5 - - - - - 222.886 27.5 4 222.9059_41.1 1955801.1 0 638133.8 0 12644034 1132282.7 7332093.5 6023926.5 7424424.6 932154.5 881731.6 565860.5 930635.6 6657418.4 13273503.5 543294.3 6891378.6 6315538.3 7276983.3 1776304.9 844000.4 7031012.4 6178010.9 915752.4 13399009.6 0 0 5646848.1 2492952.3 7133842.8 6587333.1 12713597.5 9700449.5 11706313.6 528898.7 766811.6 322241.4 1116215.9 245383.1 5497207.6 353505.3 463353 876472.8 1418166 5829851.2 7224742.3 7518140.5 5695619.3 0 0 0 0 1787702.1 0 10129736 2305991.2 1760987.5 2139946.2 3066125.3 3750278.7 3399836.2 3961970.5 3439625.2 2029788.5 12502826 3889879.1 3048391.9 11068974.7 12992386.3 4854841.2 2964637.9 2342028.8 1732373.6 2799765.2 0 681593.5 2055499.8 2477872.4 1880074.5 3863208.9 2221064.3 4619170.7 3460551.1 8881307.7 1662456.9 9054764.9 8495591.4 2778254 19049273.3 8510980.1 11038653.6 1037283.9 1270868.6 1895530 2009117.9 2154922.7 2329952.7 0 0 0 0 2827933.2 891086.9 3529576.1 3857351.7 2739032.1 3657378.4 3457557.3 3456096.4 4340388.8 11498301.7 3206881.2 12264813.6 3076384.4 4290574.6 3103968.4 11616164.7 2154138.8 2922958.7 2332982.5 9888515.2 3281757.5 2281135.8 653920.6 2726712 17016309.7 13936812.8 2257203.6 2191610.5 3314275 2950752.6 17280805 2682639.7 2552562.6 3063604.1 2160531.4 2933907 1382905.4 3254101 2852427.3 2454210.4 3123923.4 3087744.9 2505604.8 2277709.8 2929990.5 0 1896919.4 0 0 1955804.5 0 0 2187899.7 2363650.3 1915432.7 2262303.9 1934223.3 1926834.6 3352176.4 2691170.9 2568230.1 2541360.4 2648457.6 1809963.4 3331910.5 2653058.6 2876512.8 2830529.1 2881535.2 3284976.4 2790597.8 3418048.9 0 0 2319968.3 3729424.3 4391072 11417551 11916248.5 3489511.9 17633647.8 2741794.7 2985133.7 3320093.7 2808069.7 11406178.9 2723012.8 12174296.1 3116817.4 14839314.7 3204922.2 2277415 13826270.7 3550970.4 3265954.8 1171590.4 1534211.6 2500881.8 972129.5 1521031.7 0 2890731.7 3266001.9 3294029.4 11317406.9 3024496.6 4529893.2 3172111.4 10049801 13014116.4 11955522.6 3935249.2 3833968.3 13106239.5 3809273.7 11783346.7 2896984.5 3380236.2 2533728.4 2332477.3 3802318.8 0 0 3353912.8 2863218.2 2134242.8 2847827.9 2922654.5 2793775.1 2543280.5 1817535.4 2120931.8 2673751.8 941543.5 2206502.8 2404757.2 2448590.4 2705944.9 2936014.1 3122946.8 18142245.6 1535810.8 0 0 0 1688870.8 222.9059_41.1 - - - - - 222.9059 41.1 4 222.9154_49.3 1823695.1 1285175.1 2171262.1 1430862.8 0 731746.7 279926.3 487116.3 322173.9 0 366810.8 367937.9 1187397 464894.3 1162000.2 203187.7 1128712.9 165388.1 35858.9 0 951595.6 0 158591.3 206832.2 0 1404273.7 1633729.5 877009.1 871362.1 1091269.8 322990.5 0 549199.8 120296.4 747850.4 541901.2 232282.3 416251.2 341953.7 0 0 0 0 0 0 0 0 0 1117524.3 1211721.5 1391896.5 1881695 1928355.2 1977732.8 2049839 93915.2 344518.6 315461.2 299074.3 234235.8 80706.7 498750.1 200014.9 1552998.8 348979.2 228336.6 313119.3 389056.9 567908.6 0 276049.8 271952.8 200063.5 82704.6 1693795 2056747.2 804249.3 524038.3 166866 296487.3 860895.5 263443.5 481219.7 67920.3 252747.4 81679.6 73583.3 70729.2 171739.7 73653.3 0 298093.7 216386.3 83983.3 72617.4 304673.3 194536.3 1290874.3 1410282.6 1706892.3 1008617 1594550.5 1486681.4 642767.7 469437.8 316110.3 978164.1 476382.7 459220.9 428093.3 202695.7 267844.1 211498.2 208297.7 359549.9 417431 422265.7 208861.3 293699.6 329651.7 212172 392183.3 287526.4 1442193 366002.7 207778.5 223506.9 267657 278952.8 258187.4 551704.2 271911.9 594348.3 205017.8 442399.3 261026 283071.2 244682.5 416048.9 204439.9 203655.1 376072.2 421836.4 441089.3 307559.4 308781.4 2239255.5 2164163.9 3639093.2 1372284.4 1878679.4 655259.3 327394.2 795515 271294.4 13974.2 697809.9 115406.8 54731.5 704813.3 163442.1 13581.4 650874.1 507937.6 414007.8 559445.6 648356.4 225472.4 199502.5 221532.3 334394.6 224294.8 0 2433416.5 870043.4 903883.9 473738.8 510373.7 393881.7 305896.3 1466111.5 0 575821.4 259400.4 353769.7 128544 303102 10142.1 248385.5 155101 0 376920.4 265778.4 102953.9 300513.9 99594.7 2138671.9 1505101 1588347.1 1238247 1968016.8 1712410.6 678419.8 615963.6 514967.4 202365.3 235239.2 473939.5 51986.5 203009.8 1388437.3 0 509336 285620 439260.3 41219.5 60136.6 52741 201932.6 154533.5 1332981.3 66376.8 1922770.8 2083400.3 309531.1 346031.1 558113 180436.4 497095.3 29322.2 205372.7 343776.4 141441.9 225703.4 284020.1 5465.3 48917.3 63376.4 360837.4 90619.3 271019.1 0 1586107 1761344.3 1367520.8 1074076.5 660112.5 222.9154_49.3 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M+Cl;M+Cl Multiple NA;NA 222.9154 49.3 4;4 222.9158_143.3 0 711874.2 1247857.7 1149061.8 1134700.5 370088.8 597623.2 517038.8 727798.2 966046.1 485118.4 496115.5 813594.1 540510.6 517137.9 483142.8 401284.7 749153.7 380458.9 905960.7 637492.4 1028216.4 321326.7 398650.3 1006076.4 448720.2 506125.1 511989.8 438410.9 393620.4 847646.7 744284.5 834615.4 315162 720860.1 210283.9 305738.1 286155 449831.6 561927.2 0 693953.5 871054.9 494674.6 0 724946 742069.5 455915.3 670270.8 806404.8 1209491.3 1507191.1 1580694 1126917.1 847479.1 1055231.6 413932 506255.3 756562.7 472964.4 589145.1 564223.4 673986.2 794967.7 676067.7 898587.3 409335.7 622779.4 445915.8 957786.7 424912.4 307415.9 289880.7 452729.9 579445.7 926830.2 756547.7 416818.2 456485.6 624998.1 405197.3 406782.5 848242.2 509709 517025.4 631753.7 753967.8 511381.4 428754.5 549903.2 0 523957.8 581176.9 841502.9 600018.3 440190.9 621814.4 719165.1 859465.1 893561.5 790384 125829.8 656195.4 971357.2 520436.6 606396.9 917203.1 564069.1 451022.8 798459.1 970342 654487.6 740855.2 190424.2 836048.2 452916.6 810703.2 501389.7 789256.8 367553.2 618363.5 486602.4 460663.4 811152.4 936549.3 158255.9 688187.3 466544.4 505871.3 721504.5 642648 855239.5 500421.8 521358.1 871344.7 797071 754786.4 221077.7 417412.7 970397.2 561299.4 604029.8 610058.5 495620.4 653398.8 519643.4 788402 1716019.3 725329.3 740820.9 971098.4 345312.2 870681.4 499703.4 631728.7 1114488 215891 748822.3 287871.3 597152.8 919324.9 303964.8 611585.4 179181.4 1022728 750956.8 761877.7 616063.4 530183.5 521049.9 1132361.5 956494.3 0 980224.5 164741.1 979174.4 813328.4 741836.6 725289.1 742846.9 924832.4 353996.3 640567.7 298843.4 584653.7 548926.5 732674.4 656166.6 765636 520130.2 224688.5 621804.4 716080.8 665348.4 350745.1 283413.4 504384 901847.3 529251.8 561070 542416.6 702522.3 1190216.9 376460.9 687655.9 888152.1 1137432.4 522997.8 375253.5 295043.5 791346.1 709815.6 692515.8 856081.6 826806.6 651467.3 895116 573693.3 657068.3 802422.7 642076.1 537900.2 303964.4 896357.5 1246199 703600.2 594833.3 616429.6 706006.4 371458.9 613713.4 563354.1 647359.9 325932.9 699244.1 450639 489538.5 698705.6 480636.3 247666.5 456856.2 900643.2 608416.2 100960.7 766417.5 134663.8 1060544.5 222.9158_143.3 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M+Cl;M+Cl Multiple NA;NA 222.9158 143.3 4;4 222.9268_169.4 1274878.7 614303.3 571776.3 580592.4 525452.4 656430.8 781612.5 540303.4 732705 807967.7 563641.6 814252.7 512968.8 522244.1 721960.6 658961.3 704026.7 540854 798831.8 678185.5 832809.5 728056.2 662218.7 683855.8 612203.6 630936.6 577813 496387.6 774442 799792.9 808733.3 817329.6 725456.8 782856.1 612179.4 690248.7 736784.2 760365.4 875466.4 740477.1 896151.3 1219240.1 1056859.4 1119935.6 874092.4 832995.2 925761.8 1120469.3 745445 0 763181.4 716294.5 525354.2 403669.8 435249.6 770628.9 721671.7 733444.5 864452.8 728329.6 624727.9 643913.7 714005.2 610056.1 698244.4 633185.4 652560.2 586685.2 681714.8 748673.3 655091 542838.1 660032.9 920993 705738.3 791077.5 850550.3 573815.8 1067581.3 944396.9 980667.1 789108.5 851348.3 977252.4 747719.5 916991.4 598609.5 541889.7 1060927.8 749701 698215.6 696824.7 866597.7 1064014.6 1121751.2 953549.3 701412.6 994075.1 603867.8 773570.8 467601.4 509448.7 629400.7 585262.2 857934.4 808757.9 649140.8 691072.3 811973.9 761724.4 769137 807109.9 729458.4 502098.8 555996.4 920247.7 747912.8 899759.5 863195.7 807953.9 876061.1 623797.7 860907.3 426902.1 795424 901934.6 614232.2 890914.3 985131 725435.1 922760 709121.6 714459.3 782269.7 878558.4 332607.8 906730.7 1141429.2 960776.2 1023560.5 992673.1 927611.6 744061.2 966116.2 769880.9 809809.5 378077.7 417570.7 551312.5 447806.9 332760.2 521416.8 739864.9 901730 750027.1 894220.2 883165.3 948755.5 934199.9 546744 779939.6 888773.9 929614 664885.2 749155.2 580892.9 957536.3 853261.8 796523.6 807342.1 877788.7 936035.9 893484.2 363188.3 480749.4 586039.2 781052.5 878704.6 838161.5 615328 759072.9 888485.2 920281.7 884823.2 728562.9 972477.2 777818.6 894942.1 856865.9 1005548.8 1025948 970978.1 823269.5 785772.8 898101.2 893253.6 387564.8 409001.8 514827.4 510738.8 442191.7 512084.3 459990.7 662877 674789.4 672831.4 680596 1048675.6 1027496.7 1021827.4 1091080 574845.3 779112.2 932133.3 924676.6 913892.1 798066.3 855057 955008.2 1006954.6 845753.9 799903 527667.4 623243.1 645868 783591.6 677511.9 816092.2 934059.7 841940.8 887737.9 821590.8 980415.1 919068.5 289396.7 1076268.5 969462.4 750643 691115 917109.3 832144.6 836585.9 883892.2 477757.6 774642.2 792298.6 667337.7 222.9268_169.4 - - - - - 222.9268 169.4 4 222.9384_43.8 3501720 3692833.8 4274212.4 3993367.9 4127171.1 7106297.7 7125326 4281581.8 6393876.3 8927535.2 9966757.4 6560623.5 3300344.9 6340129.3 9451909 3270830.5 4130696.6 5633242.9 5923581.7 8223796.2 4107763.8 10392259.4 6452044.7 5685323.3 4869290.6 4132244 4118957.1 4694360 10482846.4 9940113.5 4553298.2 4489864.6 12427496.6 3633001.9 9270205.8 10034527.7 5684620.2 4804700.1 6731668.4 4780150.3 5377306 7439467.1 8650591.4 7837316.1 9740795.2 8970066.3 3918245.2 6520943.1 3839568.1 3812365.2 4929131.7 3670793.8 3754601.8 4074888.4 9638851.5 8134108.7 7516919.3 7544435.7 4650751 6691240.9 9837822.3 6634162.8 7282461.2 9648835.9 11066452.1 6419376.9 6624159.9 4265739.8 4642958.4 4825163.7 5821585.3 4902172.4 7767963.6 2350402 4171127.3 3969551.3 4006976 8592840.3 7231503.9 4586768.8 8916927.6 4215752.1 10491256.9 2793156.5 6316865.2 6461556 5592434 9663762.3 7675502 4063989.2 10431545.8 8876362.2 7623958 2566996.4 3100444.8 7952966.9 5378902.4 3781375.4 3815387.4 4325649.7 4127154.8 3792550.2 3696541.4 5926895.2 7367535.9 6836067.5 7000439.5 5609788.9 5247420.6 7743703.6 7270571.3 6460263.8 8595843.1 6652552 7994570.3 4042758.3 8315565.2 4513170.9 6668216 3010929 6244391.7 5323699.2 12247371.4 3604271.3 6567025 4040851.3 11006222.8 9867000.4 6257673.7 7213465.7 4286903.1 5883625.9 11704051.8 8427551.9 3870088.4 4976418.5 6731289 2177635.3 2729430 5730524.5 8443853 5022450.7 5419734.4 8753373.1 10277886.6 4103937.1 4874221.5 4769300.2 3403825.7 5039640.4 4051806.1 4379271.3 7190123.5 4524308.6 5181442.6 3789006.2 3198013.5 6684718.8 5563797.4 6660764 9978906.2 6120243 5828659.4 6240049.1 7862574.7 15047532.3 4080729.7 5051323.1 7361653.6 3351699.9 5796489.8 5172688.1 9631463.4 3806125.1 4423993.9 4908433.6 6227140 7174546.6 6907932.3 10975695.7 7674372.2 11927243.5 4994046.5 4651583.4 4127597.6 7068536.1 6074774.4 6151649.9 6083584.2 3888997.5 5987999.4 6500227.7 10420067.4 4162400 4580387.8 10360053.3 5795032.7 4295514.7 5150277 3827931.7 3438702 3292807 10072553.6 7492259.2 11679011.9 11216686 8526543.6 5890510 9180381 4221239.8 5415858.6 5454635.7 6542514.4 6937239.1 5308121 4387423 10799579.2 7876206.5 3771042.3 11349638.6 4485463.2 8752219.7 3432029.9 3259150.6 6364031.1 6609864.5 6123282.6 5302633.6 6250271.2 5060210.9 7433722.7 5731965.7 4610522.2 6115030 7023692.9 4281577.8 5662817 8279923.4 6339093.1 5802429.8 8060570.5 9373937.5 4026613.8 3467701.9 3600551 4429958.2 2814631.9 222.9384_43.8 C19120 Dixanthogen;EXD M-H2O-H Unique NA 222.9384 43.8 4 222.9891_21.2 9335539.8 4324453.8 5045922.5 5148800.2 8488035.4 4734780.5 4207153.9 4214241.5 4483754.1 4458441.1 4313061 4727938.1 6063467.6 4745713.1 4812706.4 4370604.1 4659975.9 4085815.1 3476203.6 4615219.1 5459084.8 4285795.1 4341750.1 4341818.3 4975481.2 4132426.2 3827081.3 4674987.9 5151170.7 4706889.6 5010572.3 4359362.5 4328592.4 4162012.4 4227445.8 4556338.9 5050788.5 5448681.1 4488031.7 5513015.1 6329579.4 4345197.7 5146064.5 8566702 7210102.9 6784264.9 8884853.8 9265043 4384412.8 3893515.7 7739563.4 5905426.6 4553912.5 3301872.5 3796309.7 4987612.2 4978922.6 5397498 5560878.5 4842536.2 5803600.7 3845796.4 5767282.5 3371579.7 4114810.5 7956594.1 5126726.2 5141313.4 8092748.1 5430060 4598941.4 5660250.4 6150141.3 8484347.5 3541431.7 3594987 6317262.2 5365713.4 6749177.2 7727487.2 6537682.4 7207577.3 7583118.8 6192816.4 5095226.1 6013224.7 5914930.4 4377838.1 5131629.7 3771909.1 5004760 5158628.8 5473056 5585978.8 6339344 4164943.4 5364751.2 2512758.8 2935244.2 4188040.8 5866339.7 3941731.2 3650662.4 3325638.2 6291412.8 4605909.3 6236355.1 5558674.8 5895741.4 5790401.1 7302121.7 4975075.5 4670940.1 5266459.9 6023492.3 5548125.8 5441060.1 3880014.5 5149192.9 5009523.4 4621128.8 4818413.4 4607529.3 4459493.1 5336519.3 5874457.9 5702995.2 4834089.2 4702313.8 4620413 4227697.6 4613327.5 5762304.4 4109884.1 5401814.8 3542229.5 3648516.6 7078198.1 4258476.4 10003480.9 7241648.8 4900181.6 5953457.7 5804020.1 6775039.2 8596775.4 5984612 6743570.8 7441987 5030777.6 5330815.7 2498783.8 4596747.2 3578205.8 5844311.7 1865545.5 5713759 4689714.4 8043848.9 7113927 5545546.6 7203784.4 6136268.6 6463516.7 4199707.8 4084450.1 7075965.1 5484463.9 2955288.6 6144083.9 6272486 4360576.4 4322124.7 4217683.5 2889696.7 5179336.5 6236558 3831822.2 3425366.8 5953962.4 5479011.5 5257385.4 3501392.8 6710360.8 5292280.4 4906461.2 5254188.9 4596095.7 7416799.2 7041579.5 6495486.5 5561154.7 8410623.5 5017171 4302506.6 6617786.4 6240927.9 4053447.1 4838513.7 3923252.5 4052148.2 4668913.9 4827858.3 2665006.4 4170242.1 4115457.6 5409243.8 5026170 5824135.3 7283868.4 5869027.2 5046753.4 4312618.6 6441052.8 6238358.3 6026137.2 5624236.5 4436220 8270577.5 6098465 6705019 6906617.5 5712670.4 5688453.6 7537984.9 7270287.5 4948659 5496362.9 5445933.2 7166732.8 5876935.5 4449075.6 3689956.7 5661377.9 899519.7 6146927.4 4164792.3 5977077.2 3806842.1 7459171.3 3786829.9 4179344.3 5906666.9 3965353.4 4225449.3 4617440.4 5432306 222.9891_21.2 C15663 CMN 131;Pyridyl-2-thioacetamide monohydrochloride M+Cl Unique NA 222.9891 21.2 4 223.0071_36.6 0 3895545.2 0 9318179.6 0 0 0 0 0 10846244.6 0 0 0 2855253.1 0 1419918.9 705777.5 0 530226.7 0 0 1509495.1 0 0 932137.3 0 0 413794.2 1253233.3 792892 642686.3 0 0 0 15746760.7 0 0 1612264.5 0 0 0 0 0 0 10544465.1 0 257717.5 0 4052685.7 5133101.8 3768378.9 0 0 1406332.5 1733460.4 0 1207063.8 1689967.5 0 0 1590257.3 1601918.2 1794029.3 1134788.5 1980241 0 0 0 0 0 1434852 0 0 0 2360772.7 4463048.9 0 0 0 0 2998094.5 0 1854661.6 0 1321460.9 0 1499733.2 1490306 0 0 29660179 3381476.1 23583002.5 0 0 1504774.2 1303067.8 2112019.6 2725187.2 2626577.4 6689756 5711844.1 4168377.1 0 0 952690.8 0 0 0 3031087 0 1879051.4 3421729.9 2012881.6 0 1451092.3 0 0 0 2643777 926115.8 0 0 8870697.5 0 0 2219847.7 0 0 1410777 1382098.4 0 2295289.6 2969301.9 3815452.9 0 0 0 2577939.2 0 0 2998471.3 870703.4 1625500.3 0 0 6240264.6 8780260.4 8878421.1 4589626.9 4278629.1 1994722.9 0 0 39281.3 0 0 2282316.9 1010332.3 17109464 0 0 0 186299.3 0 0 2204459.7 0 581055.7 0 0 0 0 12101142.9 1583629.8 5726203.8 0 16796910.3 0 0 559509.9 0 0 4094695.9 0 6161357.8 4218561.1 0 0 0 0 5142261.2 0 0 982002.1 0 4047783.2 5420722.1 1416012.4 5418594.9 12364769.7 6463101.2 7409261.7 7461840.4 0 7709157.7 0 0 0 0 1493788.1 679860.9 0 0 2517139.7 0 491063.1 0 0 0 0 0 5714311.7 0 6839981.1 0 0 1272389.9 0 4799068.7 0 0 0 0 0 0 0 0 3132690.6 0 1394271.9 0 0 0 4327365.9 0 0 223.0071_36.6 C06584;C06990;C14353 4-Chlorobiphenyl;1-Chloro-4-phenyl benzene;4-Monochloro-biphenyl;Chlorobenzene;Monochlorobenzene;Benzene chloride;Phenyl chloride;2-Chlorobiphenyl;2-Monochlorobiphenyl;PCB 1 M+Cl;2M-H;M+Cl Multiple NA;InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N;NA 223.0071 36.6 4;4;4 223.0274_23.4 0 2643639.2 0 272812.8 0 0 0 936307.1 0 0 0 0 856221.4 0 0 0 0 0 4093079.7 0 1209350.1 0 0 1874951.6 3752611.3 0 0 2844561.4 1240611.4 214702 2610094.6 1416133.1 0 2330117.2 1012757.2 2647614 2772057.4 0 2295709.1 4158305.4 1155987.2 2835755 1800842.6 0 402546 5040109 0 0 602475.6 0 1774023.9 0 0 0 0 0 0 1127982.6 0 4181172.7 0 0 0 288499.6 0 3730080.3 339180.1 1618269.7 0 231246.4 1168257.6 3702479.9 0 0 4770196 0 2754079.3 1080406.4 3755364 5937952.2 486497.5 922142 0 0 735464 5085252.3 693739 0 4062899.3 2805183.6 3091690.7 830021.1 0 3083141.8 1819598.1 3526261 1687585.9 0 1360157.7 0 4085317.3 584778.6 2049018.4 571501.4 5107012.9 195383.1 1978209 1072746.8 4164372.8 963833.6 3627267.5 772331.6 1174341.3 2703947 1131649.7 1583385.1 1172455.5 1592893.5 1384050.5 1582777.7 3959664.7 726654.2 4192216.8 296803 2385712.5 2679445.1 729893.3 3324050 3128286.2 2035539.8 627111.8 3061929.2 1162713.6 1762880.3 1742510.4 1044067.8 71378.9 3123943.1 723016.6 5417463 6274883.2 3888565.4 125512.7 315454.1 6215615.3 1369886.8 3252974.9 4846554 560304.4 0 0 0 1750368.8 47913.7 2579828.2 760138.2 1846589.9 2066057.9 411521 0 0 0 0 4914517.4 0 3444062.8 1884602.7 0 680576.6 4784094.2 0 3342931.9 0 0 0 452155.4 2895483.5 630981.4 1766630 1069725.3 3767112.3 2410639.4 2059352.6 1236647.7 2219006.9 751398.7 503978.4 1375030.8 6148107.2 2593365.1 4045954.3 0 4024707.7 5869088.6 341656.2 0 1434231.1 2057101.9 1560575.8 0 0 0 1021610.3 1653672.3 0 1455141.9 684985.8 1916498.6 0 2721852.5 637799.2 0 1170666.4 3959428.8 0 3166370.1 1020162.6 7193141.4 7212923.9 0 1582763.8 2638974.3 0 0 5320804.5 3701095.4 3175169.9 2180720 607863.1 2375624.8 0 1112530.9 1823882.6 924278.6 377367 2641958.4 1375684.9 2279771.7 1214080 1012289.6 2733323.2 1481309.2 548616.4 0 684978.4 631081.9 970107.9 223.0274_23.4 - - - - - 223.0274 23.4 4 223.0282_151.6 0 687857 0 0 0 118477.1 0 154075.9 0 0 0 202430.7 137609.7 171233.2 98634.4 0 304115.8 0 471996.1 140290.7 290060.8 242530.1 165474.9 281907.6 408407 0 0 529959.4 284679.9 388073 132277.9 236959.1 174371 497555.3 423781.5 580298.8 358490.3 471062.4 299582.7 245013.8 279240.5 562133.8 420881.9 483197.4 445410 692701.8 475847.1 421313.5 159943.2 228802.1 428538.9 127274.6 0 173167 0 233574.7 182365.1 192551.6 164962.2 242545.9 178653.1 274258.4 196018.2 339338.8 247511.5 337960.2 203022.9 264484.5 289575.9 284475.1 333218.9 299776 238099.7 0 131183.6 130602.5 413904.8 233523.2 262068.7 450843.4 584452.2 383969.7 609935.4 544901.6 329562.6 334797.5 314606 282940.9 895998.1 467727.8 675416.6 358103.6 417332 614645.3 589851.6 467733.9 570982.9 105664.3 103239.1 332453.7 339098.9 26572.6 109669 210330.2 330919.6 272891.4 277224 188700.4 310814.2 282656.4 376661.4 322183.8 403171.6 280927.9 341974.7 367862.9 597867.5 377095.5 314882.1 547211 295163.2 326880.4 262573.9 54125.1 525292.4 513046.4 520078.7 451026.9 378211.4 425274.3 357936.5 396647.9 434498.2 289368.5 269449 628939.8 339272.9 246188.1 920988.8 247731.9 449448.4 527462.3 428866 773080.1 684194.6 507952.4 174043.9 163437 269417.7 93671.2 0 0 189838.3 104678.5 400650.1 245648.3 180739.7 176899.5 156167.5 362572.8 199987.4 225879.5 191277.5 162006.4 0 163248.1 319989.2 0 292222.8 271383 449496.4 282105.2 199092 100017.3 197691 209206.4 502714.3 430125.7 416333.8 362355.6 402423.4 465789.6 346609.4 455061.8 537713.9 523957.1 391052.7 521519.8 427869.4 820090.3 860501 243458 353608.5 761710.5 309572.5 328876.3 433097.1 306154.7 501494.8 106542.7 158098.3 76662.8 258261.6 274161.1 174505.7 180296.7 309447.5 305174.4 239394.5 293774.4 190601 365767.2 267330.7 237623.6 248378.4 338371.8 337182.1 244369.6 441436.2 193892.6 433422.6 480287.5 125398.4 156372.3 403982.7 726684.4 479355.8 391627.3 357346.6 553289.4 266941.9 499079.4 414018.3 347122.4 415643.2 477855.6 395839.9 1062512.1 308002.6 357696.5 397287.1 399455.3 334516 0 198765.3 152401.5 593368.5 223.0282_151.6 - - - - - 223.0282 151.6 4 223.05_24.9 1244802479 630422228.5 694584680.5 720109243.5 1114319016 682610881.4 671148632.5 620095151.1 644334289.6 647177704.8 630922977.1 712631919.9 812826417.4 692164539 655603053.7 701212185.6 733696372.5 647099490.2 589408509.2 701405991.2 737943265.2 649212791.6 716803945 682420694.3 739612733.4 571246035.5 564380669.8 707198349.5 749370185.6 676165364.4 731542009.3 727108339.3 657562310.7 682475827.2 606613082.4 674958042.3 644703152.9 708859843.4 651689518.5 781331178.8 872862099.9 653641987.4 725490523.8 1098606695 980596340.6 918795315 1207270771 1176097743 628683293 607783205.2 1064200877 797481313.9 565919408.1 463068052.8 658226003.2 851445604.2 853457076.5 836974665 803373629 741155863 830290776 709557650.6 847679603.5 605749621.2 652873175.6 955713812.5 881747228.9 935753204.3 1031053528 829761357.2 704782918.9 703968797.6 888120691 950509766.9 471011462.5 516764789.2 838982917.1 938757746.6 954329425.1 850282508.5 896699733.9 959390080 1058117752 883248887.8 801763388.4 735988013.9 869683787.1 683397730.1 721831341.2 651637991.6 705525822.9 671133019.2 709412522.5 715867219.4 806794772.3 693380998.2 740444366.4 416249122.7 402509997.1 535807470.6 777991539.2 563082985.7 560479269.4 469673007.2 809917732.5 683081108.9 846742123.1 833708140.2 866762022 845436263.8 811344790.5 699537613.4 777382361.8 812837112.9 866510249.5 852451222.2 806728451.2 709291813.5 642680759 720479739.4 756074559.9 746756911.1 712270936.5 665037544.9 827044353.3 804047127.9 532671333.7 787138211.8 752804833.8 767684768.4 661162645.4 735027308.2 869436985.2 690797096.6 835909397.5 633335528.9 656019990.5 660009102.7 629063017.4 1220055429 984865810.7 691881080.7 951525691.1 881303188.6 846272396.3 844792986.6 825840392.4 927583013.4 993875137.9 713869978.2 692159962.5 360764925.9 669741342.8 497432443.2 776531124.4 296661512 863934262.5 739830910 1009190969 859807916.9 733771768.2 943024122.5 857224958.2 856657165.9 662128077.7 573537169.9 870220782.5 861692056.9 478696123.3 920196842.8 836891947.9 718910944.9 747405916.7 710334424.8 437774677.1 874055800.8 1019478061 658165299.2 641211125.2 941515592.5 846332096.9 787705952.8 629557749.9 947436845.9 798491417.3 756063469.1 658493786.1 668677605.3 884644807.1 954284134 873641322.3 814104858.4 939933737.5 748000607.7 665692257.2 719160244.8 880210997.1 554694945.1 631386539.9 848723584.5 596058180.9 590226413.3 805546089 532462661.8 736728185.3 668684270.7 842200660.9 828129701.2 706595209.6 1087554850 879441631.4 775135764 685622071.5 841418983.1 916167559 865801522.6 735743380.8 704968023.5 1013971066 778906321.1 845074195.3 847960093.1 776081641.5 793754390 972929820.8 868848408.5 832788876.2 841528758.1 876255394.3 980030221.8 834943734.6 712471823.6 638023426 751755190.6 165287113.8 773961203 602480811.5 578681478.9 681866735.4 908109166.4 600795656.4 584754913.9 748400663 583684706.1 547539996.1 685673280.6 694234112 223.05_24.9 C03366;C03828;C03980;C06732;C10744;C11373;C16743 5-Phosphonooxy-L-lysine;O-Phosphohydroxy-L-lysine;(5R)-5-Phosphonooxy-L-lysine;2-Deoxystreptamine phospahte;2-Deoxystreptamine 4-phosphate;alphabeta-Didehydrotryptophan;Vasicinone;Temocaprilat;RS 5139;Phosphoallohydroxy-L-lysine M-H2O-H;M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M-2H;M-H2O-H Multiple WLPXLNNUXMDSPG-UHNVWZDZSA-N;NA;NA;NA;NA;NA;NA 223.05 24.9 4;4;4;4;4;4;4 223.057_26.1 12371298.1 7076178.1 10144280 11130787.1 9887160.5 9590284.7 11105286.2 9978491.4 10412972.9 9393910.4 12547989.6 9893634.4 15777465.4 11512703.2 12826227.8 12007618.5 12354584.7 9845810.3 9622197.8 14131833.9 10054207.9 12114592 13048267 13444822.6 12762407 8017773.5 7874586.9 11359577.4 8322141.9 13516315.6 12831745 13144570.6 12483704.2 10596827.8 7623383 11707608.2 10785284 13315369.9 10005941.3 13887932.2 20913869.9 11672806.3 14761920.3 18933672.8 16254429.5 13227024 16483119.8 14906694.9 8451337 8853990 11909072.7 7983181.3 8080849.2 4914098.6 11751813.3 16804334.3 12456634.7 11197197.6 11226424.8 11938892.3 9515238.3 12482854.9 15873398.6 12705055.7 15250202.9 13789497.2 14613724.6 11352772.7 10024543.5 11067119.9 14278748.7 13757199.4 15480098.2 16843969.6 6705305.5 5927441.3 11657950.3 11735353.6 10819997.7 11134331 10162740.7 9918438.9 10489812.7 12516471.3 14972683 13061490.3 11214051.8 13233993.6 13715481.4 13891677 14470478.1 14730348.9 12580859.6 12896041.7 14725663.2 13750059.2 15631096.9 8375572.9 7177913.5 7149091.7 10412252.4 9481554.3 8820425.2 9876051.8 11289848.3 13530470 11989394.2 12147152.5 10872353.2 12295268.8 12053282.6 12935585.5 13238854.5 15026949.4 10694125.9 10754613.1 10268745.5 11506540.7 11277673.1 11677722.1 12597162.4 9563722.7 14092958.4 9716830.6 13507575.5 14023615.3 6404536.8 12868935.8 12865681.3 10908477.8 13419687.1 12918093 11298049.8 10924555.5 16470752.3 12826795.1 13653398.4 5438171.8 11685696.7 10258820.3 14242592.3 14399268.1 15771938.8 19215737.7 14142935.4 14746839.4 11543147.6 14340513.5 7653771.1 8435847.3 7512186.5 6019723.2 10861213.5 8275076.9 9778896.1 6213850.5 12291046 11421137.7 15157105.2 8865315.8 12331020.3 12010171.9 14095201.1 14550932.7 13902150.7 10059940.1 16756620.2 13109819.2 9043514.9 11902924.4 15474062.3 11577901.6 13180753.3 8166910.2 8973602.7 16320979.9 12545285.3 11590695.2 12310463.7 15794713.8 16238917 14809184.1 11530488.6 15521523.3 11996417.4 13121045.4 13510667.1 12568989.5 14179782.1 8501055.9 14529636.7 11992254.3 14862492.8 11474862 11640128.4 14349457.1 12528723.7 7565236.1 7877916.9 3971738.8 7337232 8629232.7 12364847.7 13429776.9 12165581.7 10346687.5 14910553.1 11601956.7 11517003.1 12481746.8 12939937.7 13834940.2 10680527.8 13772176.8 11784683.8 12922146.6 12805488 14360685.7 11333025.1 14245294.6 16223953.3 15828077.7 5269952.5 8299258.6 13924991.2 12040605.5 13461963.8 11939695.1 13629624.8 9217296.6 12313460.7 14156743.1 13528405.7 12459446.7 2974780.8 14373421.6 14232054.1 13626747.8 11573677.8 14543240.3 13195880.3 12716063.8 13383301.8 11257839.3 9341031.7 10301778.6 15832866.6 223.057_26.1 C16485 4-Fluorophenol 2M-H Unique NA 223.057 26.1 4 223.0823_267.8 1669921.6 1526737.8 1727680.6 2019367.5 2520502.4 3063383.1 2419416 2217161.9 4362793.3 2754628 2874786.1 3903574.9 4205727.2 4405800.9 4145532.8 5053803.6 3855881.1 5174584.1 5896058 4332309.9 3154177.3 3799742 2768398.1 6261236.2 6748545.7 2475417.1 6225429.8 3969497.9 3953417.2 6371831.3 5221864.6 8205916.7 7308071.6 6149107.9 9826379 6117571.8 6872323.8 5594775.9 3900453.1 7725994.9 4480048.7 7770083.7 8453874.6 9330418 5154837 4417257.6 8585254.3 3669218.2 7330016.2 8098248.4 5632326.3 3992323.7 7724545.6 5984581.2 1889167 4968589.8 5424489.2 5503646.5 4981097.7 8419708 3604130.1 6310155.5 1415058.9 2616247 4601990.8 4629322.5 2896034.1 2292590.6 3353809.2 8598998 6110282.4 9139861.6 2815089.6 8052714.1 2906017.6 2980235.8 2917119.6 2941739.2 5968818.9 3851565.7 3495579.1 6711584.1 4115960.1 5311533.5 8732594.8 3559490.1 3353713.5 3514432.5 5894937.6 7003122.5 3701434.1 6832267.2 6120534.2 5349650.3 4881967 7775208.8 7090959.9 8160125.4 3010946.1 3062938.6 3736940.8 3342230.9 7027995.6 2620538.5 1558496.3 4979121.7 6597262.2 4566088.3 5646743.1 5489349.7 4488337.2 6125050 3722727.1 3265772.9 2988776.7 4046382.7 4112211.1 4670048.9 6392730.5 6144424.9 3587353.2 4736507.2 5989023.6 3282781.3 5114749.3 5784923.1 4366594.1 4682233.7 5934920.8 6296777.3 4009764.3 8118224.2 4905676.7 4600122.2 4092841.8 3571751.2 4254295.3 7773103.4 6013717 5992900.5 3894124.9 5196305.2 3708369 4106915.8 4201499.4 5120630.1 5536496.9 4209322.3 4130041.9 3971109.8 3507027.9 5245180.9 4328165 3019893.3 7169526.5 3292408.9 3167478.5 5164617.6 3732329.9 8855382.2 2537351.6 2601080.4 2966666.8 9036581.4 7345137.3 1171706.6 5275288.1 4978221.2 3272144.1 3667318.8 6471765.2 4721745.8 4010895.2 3741109.8 7497488 4157068.9 6947999.1 3974003.7 3522358.3 3953411.9 1747535.3 4363803.9 3537827.5 7692653.9 6005018.5 3535283.1 5602759.3 4087218.6 4573464.9 8322397.2 4595290.4 3668119.2 6291366 5030755.6 6679841.8 4218390.5 9475450.8 11203916 5352687.9 4421308.4 5711872 6397990.6 6091422.4 7084216.4 2732611.5 7828196.1 5172233.5 2654324.6 3997856.5 3255894.4 4280833.4 8041739.6 5092628.1 4832868.6 8311905.5 4180207.1 6769947.5 4385506.6 5817483 3037959.9 3854883.3 5175514.1 2598249.8 6045167.5 5509045.3 7726751.4 6915636.3 2923861.8 6438827.3 5661917.4 5055950.4 3673549.9 3121966.6 3958436.1 12305889.7 5298717.7 3903801 6289812.1 6349357.8 534823.5 4819820.4 3945092.9 2247298.3 835862.6 2993436.1 5083353.5 6364315.8 223.0823_267.8 C18509 Dinotefuran M+Na-2H Unique NA 223.0823 267.8 4 223.0976_42.4 1097351.6 1120372.3 1291331.1 743394.1 1089407.6 1640585.7 1651147.6 834029.6 1292084 3125063.7 1322571.9 655245.6 607835.1 0 873813.1 1403890 1269736.2 1132795.2 2323744.6 553551.5 1075125.9 1492273.4 1174751.4 1599357.8 969382.3 0 0 2174425.7 498495.5 1104648.7 827088.1 674365.8 929595.1 1093786.1 879092.8 873782.3 713627.8 987154.2 1175974.9 773821.6 746804.9 621159.3 862663.9 488036.3 3456281.9 1589275.9 0 0 1173974.1 1030566.9 2138547.6 1007868.4 2059483.8 932651.5 1848864.9 960868.7 525578.5 540458.2 1400976.1 1821627.6 2885300.2 1728749.4 1178578.7 1902957.9 3341737.3 703570.6 1169171.4 525446.5 1835387.1 1294073.4 1352066 1545540.8 759593.4 802387.5 1120753.1 1455396.6 1319072.8 1143547.2 1587832.2 770209.4 1132304.2 907690.6 1612899.3 264841.8 840749.7 864925.8 771797.2 1180021.9 2131583.3 842035.5 338087.8 1047445.6 374220.4 654540 208322.3 1342651.1 1205212 1656190.8 1884115.9 810233 925437.1 1685372 1022174.3 1419356.2 1615471.9 1223591.2 1012629.4 346295.6 644568.2 1448466.5 1327282.9 2621774.2 1590216.4 481529.7 1143774.4 1002624.9 1574637.5 871913.1 365430.8 1458546.1 1000645.8 978280 763159.6 1176034.2 706463.8 808095.4 575662.7 653155.8 705873 902856.4 840901.8 2683204.6 1336584.7 2481813 883893 2858584.1 518468.7 406753.4 1420812.2 881414.6 1380384.6 1274491 1131757 880262.3 1981768.9 1779245.5 1836032.1 1953170.9 1492265.7 820819 1236172.6 421560 1049367 468845 2012509.1 1152075.7 664502.5 766240 727561.1 1062398.6 991676 1286311.5 1602234.2 583269.4 930696.2 1188234 877440.5 629806.8 2466220.1 439145.2 694377.1 796203.5 998628.1 1057181 571538.1 1541289.1 2163559 2110404 1548591.8 788411.5 2808250 429431.1 1309442.5 0 1115682.1 0 2053520.7 1607132 1957148.3 897530.8 1307828.9 674423.4 528733.4 1410731.7 2332871.5 0 1941517.8 1172011.2 1088426.3 797376.5 936880.9 985584.9 902429.5 1421781.4 1670516.8 1035308.7 1931596.5 1038706.3 3016249.9 2176003.9 1185572.9 1094677 925017.5 1107277.2 2062677.3 937089 2777357.3 2696402.7 606164.8 1455870.9 676119.1 1441485.9 1046806.3 1513912.9 1305469.6 564138 994822 1542875.5 945817.4 567732.3 2758122.2 0 711490.7 807206.3 742857.3 774947.6 783178.3 653778.2 1931611.5 798149.6 787963.3 718825.8 755248.5 0 757415.2 650609.8 923531.3 223.0976_42.4 C10673;C16038;C20417 Aspidinol;2-Amino-1-methyl-6-phenylimidazo45-bpyridine;PhIP;24-Dihydroxy-6-pentylbenzoate;Olivetolic acid M-H;M-H;M-H Multiple NA;InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N;NA 223.0976 42.4 3;3;3 223.1094_183.7 175917.1 316193 87006.5 143739 194723.9 344852.6 242962.3 230766.9 455111.4 785308.1 291112.1 152727 60957.6 36482.4 114719 201058.2 86505.4 156583.5 99747 435148.1 692351.6 328947.8 201846.7 64752.7 175706.9 144712 91657.4 60858.1 476841 348495.1 110029.9 197206.2 675450.9 186074.8 83276.6 219947 414953.1 138827.8 86212.9 161711.8 2781.2 204444.9 664690.4 355754.7 255919.3 104909.1 137508.1 163484.3 117491.9 184516.4 301899.1 208602.2 185288 297536.3 262583.8 123555.1 184782.1 466079.4 94878.6 82729.1 202925.5 324106.3 35669.2 159300.5 95734.5 735288.8 178115.8 132784.6 228871.3 328096.9 181033.2 958615.7 315911.9 419244.8 237047 209481.8 86969.2 112153 417730.5 233762.7 311983.5 92778.6 284040.5 98085.9 87787.2 86538.5 131020.9 69938.9 143091.9 181955.2 25951.8 307468.9 85559.7 165435.7 187561.2 328988.3 586391.1 139369.7 162755.3 260900.5 334868.1 225123.1 244263.6 33044.1 719558.4 163031.2 273058.1 263318.2 534757.8 330492.3 51457 161641 386278.4 86850.2 419410 120133.3 513900.9 0 153651.8 272841.4 111572.4 419096 242170.4 181968.2 227029.2 150705.4 234687.1 149916.9 47174.1 34630.2 22034.7 609590.7 311980 155700.8 155878.3 286343.1 121175.8 0 107697.2 212574.5 0 244309.2 0 0 552711.5 0 61503.8 48006.8 289041.6 333801.6 164706.1 80008.8 0 0 505445.8 0 0 0 0 376562.2 0 6091.3 0 366169.2 165004.1 359637.6 461273.5 0 0 40215.7 0 0 0 139394.2 171618.5 0 0 0 0 0 409415.5 0 0 0 0 0 0 0 0 0 0 0 43280 0 328225.2 0 267527.3 63332.1 351727.1 203797.1 226847 263282.6 267188 226264.4 0 0 0 0 0 0 0 0 0 0 130559.1 0 1204370.3 186987.7 238374.3 259809.7 409980.6 170302.5 133411.4 242365.8 346975.5 236235.8 175413 116417.4 184718.3 130982.7 260448.4 110211 117524 172351.4 138295.6 240086 61541.5 191100.8 228945.7 205804.4 0 268572.3 188131.6 154732.7 221134.4 284341.8 129681.3 223.1094_183.7 C12288;C17858 alpha-Amylcinnamaldehyde;alpha-Pentylcinnamaldehyde;Atractyloside A M+Na-2H;M-2H Multiple InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N;NA 223.1094 183.7 4;4 223.1106_25.5 9905803.8 11746674.7 7770554.7 4826987.2 9810243.5 5333199.6 4269245 9462465.4 4737462.1 6154241.4 4721720.7 6849776.6 6149414.6 4903561.9 7153331.4 8182421 6387965.3 4510585.2 5193611.1 4949309.1 6049493.3 4504796.8 6385282 4651699.1 5329170.8 6537306 7420547.8 4837420.5 5791255.7 5526851.4 4857742.4 6259630.5 4991174.5 5306408.2 5200815.4 4256183.6 4512983.7 6333232.1 3728625.2 6103551.3 6154841.1 6085756.8 6292459.7 7520652.3 9778091.5 6584639.8 9841089.9 9884919.4 8563977.8 8082180 19176819.8 16400296.3 3697637.3 8761407.3 5008962.1 6597968.5 6037363.9 7297309.4 5796990.3 5224333.6 8922437.4 7445839.9 6059658.9 4317180.6 3943605.7 6590461.8 6473271.3 6693493.3 9766088.7 10800617.5 4829005.8 6189706.5 7349220.5 7119484.1 6558402.6 6948900.2 5282463.8 6575361 7199809.2 6072681.1 6702915.6 7141728.4 9153801.8 6133556.2 5899068.4 4776724 6338799.4 5832448.6 6240736.8 6634789.1 3988962.3 4987437.9 5179408.7 4599916.9 6805556.1 5979940.2 6112531.4 5585770.4 6397177 16537811.5 14945899.5 6998446.3 4541077.3 3168942.2 6040517.4 7700190.6 6783237.9 8833870.7 6566553.8 6709024 6608191.6 6439417.2 5537727.3 6287344.6 6335754.1 7770137.8 5140781.8 5777987.1 4724852.8 5000384.6 6206879.4 5505193 7428775.5 0 7125488.9 6450792.3 6037663.8 5583923.9 5990998.3 6810323.3 4536049.4 4558296 8514579.9 5951559.5 6600449.6 6022846.3 3752354.7 8349990.5 5334800.1 9652392.2 5705951.1 5314144.9 7022013.5 6858899.6 6495774.6 6634241.9 11492417.9 8998955.3 16970789.6 16072650.9 7808272.6 5590974.3 4595484.9 2854091.6 5964176.6 3793976.7 7288257.2 4897978.3 6983247.8 7407102 6306335.2 6749532.4 6810338 5970530.8 3493654.4 6709014.7 6293037.8 5361995.5 4637349.2 5862383.3 6326221 5510442.5 4121618.2 8643429.4 6464384.5 5939552.8 8293964.4 3907369.1 3667262.5 8119163.9 5687435.7 5257341.3 6815243.7 8827648.2 9712272.7 5346531.5 8060248 6396470.2 5822209.9 7911971.7 6233443.4 4600371.6 8687306.9 8180921.5 4631456.6 4703928.8 12050235.9 8752115.6 14566982.6 12844698.8 10539582.5 9138018 6432709.4 3938746.9 4040544.1 4872444.3 5626037.8 6673483.4 6406445.6 7792232 7599596.1 7218985.1 6521909.3 5276633.8 6008999.3 6353259.6 5988843.2 4527885.2 8436177.1 8771860.1 6519824.8 6542234.6 5638101.3 5163001.4 4445763.3 6607625.4 4873662.1 7437620.7 7267207.4 6468843.3 5420034.4 4796297.7 6178260.3 8069481.4 4147835.3 6299016 3489736.1 3486238 7159572.3 7636049.1 4069077.9 7945236.8 5256624 9037250 9218746.8 17874368.4 5515076 223.1106_25.5 C14277;C17020 34-Diphenyltetrahydrofuran;Navenone B M-H;M-H Multiple NA;NA 223.1106 25.5 3;3 223.1341_113.3 244862.4 204721.8 285451.3 335424.2 234679 864324.4 445888.5 342847.8 347562.7 290672.3 649788.5 254015.9 494033.5 227062.1 373118.6 175267.5 278826.4 337117.1 221413.2 270712.1 245376.7 1592312.6 317364.6 481200 264139.8 390891 316873.1 334891.4 1736396.1 692146.4 349922.2 309220.5 444159.3 163389.6 308357.3 348058.5 364862.4 302030 321362.8 734674.7 243047 298541.6 423691.3 258245.5 240882.6 696221.7 276204.1 256969 305036.2 400672.2 335086.2 62342.4 183886 182963.1 1066786.9 748455.1 281468.6 868002.3 177431.1 185309.5 143483.7 1019152.7 679129.7 1081295.4 216219.2 264236.5 272292.2 207974.1 251607.2 696109.7 307714.9 245362.2 204235.2 993687.5 422973.4 207663.8 134997.2 231484.7 160802.4 357589.3 168199.4 593491.8 351118.1 566441.8 426726 277725.1 275019.1 148148 259754.9 586908.9 719507.4 109413.8 691574.6 784842.1 738759.3 190765 686644.8 277558.7 172220.2 209882.2 163800.6 393987.1 224872.1 441434.9 253618.9 255935.9 477839.4 1410360.6 499574.5 404507.8 378143.5 514515.2 467283.2 215776.5 763627.8 140197.5 636221.4 502865.9 1358664 831949 85519.4 513746.1 294448.2 241819.4 250577.6 434076.1 121464.7 178602 220879.9 306134.3 192301.9 511337.8 413274.9 638357.1 200720.6 890534.6 318697.6 237031.1 784058.8 297026.3 271412 236863.1 86800 375985.7 384869.8 431656.7 482156.5 331532.6 184741.4 151919.1 190657.4 159478 532418.9 465761.5 645468.1 183526.9 170703.7 163213.2 204700.6 452365.7 105448.4 311119.7 340961.1 976244.2 962690 382884 393835.1 1200072.6 271285 86615.1 726333.4 132820.4 189439.9 273021.7 153307.3 951813.2 348258 378359.2 803318.3 294857.2 264363.8 247472.9 1128158.5 1002022.1 228805.1 426156.4 416217.4 92420.7 595370 392203.7 152529.2 291274.3 635043 285473 362819.5 168983.2 416551.1 298739.3 352452.2 242552.9 283973.8 271911 396363.7 337589.9 358067.5 413195.8 345909 259163.5 348534.9 359494 277137.9 218490.4 2069198 282391.4 276833.3 536650 361780.4 253566.6 475672.6 371552.8 277233 312291.3 272768.7 391783.5 320935.4 459552.7 647090 256136.3 478581.3 341143.4 208527.3 343855.7 408052.1 400623.5 416516.8 538196.1 1363037.5 444667.3 464285.9 276085.6 486661.5 326803.8 244527 341675.6 263796.6 233850.5 280374.4 223.1341_113.3 C01760;C04166;C11512;C16318 (6S9R)-Vomifoliol;(6S9R)-6-Hydroxy-3-oxo-alpha-ionol;(-)-6-Hydroxy-3-oxo-alpha-ionol;Vomifoliol;Methyl jasmonate;(-)-Methyl jasmonate;()-7-Isomethyljasmonate M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N;NA 223.1341 113.3 3;3;3;3 223.1341_160.9 262706.9 358225 244481.1 428482.6 102295.6 259330.7 141570.9 172302.1 130345.3 165969.3 575060.3 276041.2 223589.2 123725.6 345631.7 213562 98361.5 144020.7 440129.4 139539.3 151881.8 129982.2 104207.9 476238.3 130649.9 379775.9 307447.6 173410.5 131709.2 585064.7 117594.4 191987.8 320039.3 160187.6 292248.2 334183.7 438579.2 188468.3 152009.2 158134.2 101677.4 388114.5 194086.1 404937.1 245479.8 158947.5 192869.2 146312.2 249181.4 266652.8 215654.5 304028.9 260259.2 341241.6 120658.5 148793.9 218403 313034.2 100346.1 200918.2 586781 490553.1 117111.6 333724.4 132625.3 205062.5 164884 156775 109022.6 245281 524188.2 205184 137290.2 192810.5 142753.2 338736.3 137662.4 116989.7 360755.2 263484.7 272255.4 158752.5 137459 135856.3 161378.9 160136.9 167519.4 140388.1 463390.7 175903 174400.5 297049.8 161152.9 388121.2 161491 267976.4 203314.8 413180.4 248060.9 454758.1 418762.7 183322.3 171035.8 158856.3 125605.6 208352.2 161488.5 170921.1 110501.1 157283.7 85326.2 204052.7 152239.8 134367 134177.9 149921 141235.4 209612.4 283128.4 122327.7 246596.9 250638.1 297296.4 381837.9 389221.4 137652.6 81397.8 387401.3 121877.4 225388.4 243260.5 174555.3 175175.1 149152.1 294045.9 268989.3 390838.7 399851.3 85413.1 247280.3 366384.1 197943.8 285185.7 348765.1 712339.7 366922.5 393069.1 152561 348690.4 423763.6 317795 359214.6 389547.1 335613.4 276438.8 92388.8 118284.5 312490.4 122342.5 184206.6 113172.2 233739.8 199010.8 98947.4 211235 169399.8 95800.6 129836.4 246619.7 117191.1 205569.7 220736.9 139544.1 379312.3 337652.3 378355.9 312703.3 202901.1 359130.9 127039.2 79790.4 440688.7 132260.3 123350.7 367151 140161.8 143428.7 409881.5 295721 112294.7 105783.3 85165.1 605800.1 421864.2 313271 410922.1 166465.6 366031.3 278993.9 104737.7 189817.8 280750.7 293991.8 145035 299102.7 78659.1 385166.3 80902.4 207802.9 248312.4 176556.5 197538.2 244434.4 77655.1 508221.2 65192.7 81025.9 426821.3 346407 351407.9 142801.1 356546.9 342256.3 247643.2 603281.7 118183.6 464632.6 179146.5 192857.8 386412.1 129571.4 336422.1 209573 283161.9 298255.3 184151 403416.2 218323.7 225405.6 107598.5 416014.6 97515.5 159979.5 223799.4 291676.9 196962.6 151433.3 223.1341_160.9 C01760;C04166;C11512;C16318 (6S9R)-Vomifoliol;(6S9R)-6-Hydroxy-3-oxo-alpha-ionol;(-)-6-Hydroxy-3-oxo-alpha-ionol;Vomifoliol;Methyl jasmonate;(-)-Methyl jasmonate;()-7-Isomethyljasmonate M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N;NA 223.1341 160.9 3;3;3;3 223.1704_183.4 9034749 10141975.7 11171790.2 9771718.8 9243230.3 46460459.7 18475463.6 16188728.6 22600270 81720928.3 17892074.4 19594082.4 7241232.3 4807553.6 11854894.9 9408851.9 11226897.7 17810774 13516283.2 35093440.3 53406446.7 40359175 20167066.9 10320523.5 21241917.4 11827874.3 12555438.7 10204081.9 45062198.5 26045589.1 16153763.1 26719857.9 80840382.5 20879630.8 7194619 35180278.6 24892598.1 17955586.8 10619301 17546994.4 3419069.2 35715714.3 70336461.1 21642802.1 30198919.3 14171505.5 13200801.5 20860541.4 11233093.6 11003357.9 14379967.6 16301089.5 16245077.3 15950846.7 29823345.1 7314825.9 25920036.4 35419352.1 11425313 11093634.6 22174802.8 27468211.8 6373928.7 16460331.7 13724594.6 79447154.1 10995258.5 17548997.3 22873683.1 28441498.3 25209549.4 98251613.9 31809973.3 44248770 15056151.3 14518992.6 8701582.3 13628039.2 22623016 30458933 23524831.8 14265403.7 22710229.3 16658357.6 13174237.2 8031571.9 21057896.1 7449620.7 15920988.5 16792453.6 7737520.5 11648367.1 11881115.1 15390427.9 26093442.7 16688790.8 64617040.9 13964922.2 14056125.9 13559520.6 11201743.2 12829718.1 12113458.8 11016413.8 58892311.3 14644177.7 28775078.5 18283850.6 48441609 31399847.1 12939874.1 10603492 29312400.9 12335028 50679887.4 13458448.6 73642710.4 12377215.3 14531011.6 22615745.5 1681392.7 34938603.6 19929099.3 13434050.5 25019490.4 22644012.2 16011609.9 12341676.6 12904229.6 14046185.7 5396166.5 56434901.5 33632810.9 16243288.5 12178707.5 14960922.6 14531176.4 5613493.3 16782345.5 28539183.3 39584784 34024857.8 2566211.1 3041044.4 80714356 24085421 17263677.5 17785941.2 13143489.7 10230492.7 11025839.7 11614642.8 13771493.5 451599.1 45501386.9 5158920.9 21116027.8 8259114.5 10273705 40123359.8 14985846.7 15504715.4 19986643.7 49559866.9 21707977.4 26004532.6 74731736 28611155.1 15260969 13246103.6 17277164.8 27715683.2 6325580 10565555.7 11397038.1 8495965.5 49225308.6 10632488 48314214.8 18550392 59315240.5 5733411.8 13663526.5 39302811.4 27980835.6 19113369.4 27076104.8 25861251.9 5384947.5 21811112.8 786060.7 8440639.7 51274560.4 39060674.8 52634862.2 4284377.6 17473399.3 8231644.2 9780135.2 14194594.2 15021487.9 14568186.9 31661880.6 32123946.9 14462547.5 21069085.4 19406109.5 16175654.3 25411069.6 17822879.5 18175476.8 22493177.2 25496239.9 16483808.8 25339753.3 12113562.6 130094072.1 19160653 13867269 25258378.6 44547852.7 22230903.4 14986872.1 14804020.4 48482513.6 23406522.7 17019217.7 13511534.6 16019250.8 9133099.5 31759364.7 12529399.7 20731293.8 20326585.1 13366881.4 17181122.5 7584690.7 17187813.7 22244731.9 26020963.9 8714356.7 28052881.7 18781718.1 14697606.5 14129491.4 14012888.6 15082278.5 223.1704_183.4 - - - - - 223.1704 183.4 4 223.2314_183.5 610912.3 81847.1 85918.3 94687.8 82852.8 395127.8 198242.1 107746.9 0 784836 0 163079 47752.5 361272.7 73825.7 70153 49772.2 0 95806.7 0 773276.5 259180.3 163998.8 39534.9 177605 0 72882.4 29178.5 345717.9 243015.4 104408.3 0 679006.7 169841.1 61647.7 245866.4 346858.6 121196.1 0 143944.3 0 299176.7 709185.3 208656.9 273271.6 107975.1 129480.2 124123.8 62082.4 78383.5 0 110312.5 101396.8 130348.3 258435.9 0 183441.1 288665.2 82878.5 56956.2 0 0 0 108787.7 0 709660.9 73828.1 135351.7 0 240420.9 179848.1 610366.2 147705.2 448127.6 120833.7 107240.7 0 104407.3 185397.7 240602.2 157304.4 154236.6 128569.7 119396.5 0 0 141691.8 1082026.9 130741.9 150184.6 0 59746.4 240861.4 104066.9 168671.4 123616.6 583214.4 96284.3 95964.6 65817.5 143084.8 66287.1 0 0 483524.4 95117.5 241470.8 134634.5 570992.3 315986.5 68539 67548.2 276935 51553.6 491043.9 80453.6 778466.2 48534.2 71798.9 170705.5 0 314066 108484.4 72850.5 157728.5 135899.7 217088.4 50896.1 0 85948.3 0 517060.4 269962.4 63186.4 63199.5 0 52316.2 0 83176.5 241384.1 375532 365027.9 0 0 852860.8 0 113670.7 86144.5 0 0 97025.4 1149478 102080.3 0 532322.8 0 127217.6 37933.8 51832.4 252576.6 94155.4 90921.7 135848 347481.1 145781.9 297159.8 424249.4 168533 76592.3 84078.4 113310.6 93422.8 601449 129498 0 0 261796.2 77601.6 320048.6 102571.9 366937.2 0 65126.8 282633.6 166882.5 109930.3 0 143296.9 10866.8 132963.3 0 49394.7 239081.3 0 305460.3 482800.9 0 98044.8 0 93687.3 111555.4 132168.5 205694.9 228481.9 389375.3 0 128382.9 101377.9 168184.3 0 126707.6 130386.5 142254.4 133591.8 164600.3 0 1059237.8 111800.3 100489.1 0 335351.8 152053.5 104700.9 100562.3 0 165638.6 96771.5 0 117308.3 0 226280.3 0 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2802822.2 1284584.6 1690446.8 0 0 0 0 1200341.2 1258014.9 2460452.7 3197063.7 375444 1170280.3 4339675 0 0 0 932609.2 0 4216201.5 2511844.2 1550041.6 1479276.9 3188900 0 0 1194547.1 1664832.9 3553702.2 0 2094570 2612141.6 3963180.4 0 1337717.7 1071882.2 3509937.1 1995037.6 2859796.1 3291384.7 443833.9 0 1162371.3 491867.3 2609113.4 1030595.3 0 1703153 0 0 0 2033170.3 0 0 1522441.8 0 0 0 815223.2 0 834927.9 3375007.9 0 0 3829915.2 0 1302440.5 932966.9 1885565.3 1980756.3 0 0 2481544.5 0 1792360 5194103.5 4234719.6 0 765739.1 0 0 3441864.8 881332.8 1768259.3 0 1527328.5 0 0 1523019.2 2047151.5 1692938.2 3949539.2 0 2016472.1 0 0 1647747.2 0 0 873628 1318194.3 2462727 1098995.6 0 0 84970.3 0 1164553.8 0 2841722.9 2428490.1 1326931.8 0 0 1527014 0 0 0 3214574.8 2318542 2124845.1 3023257.9 862076.5 0 882591.3 0 2921378.2 3377941.7 0 0 696846.9 3687185.7 0 0 1626463.2 0 0 0 0 2270420.9 1029960.3 0 3168383.1 0 0 0 5237797.1 0 1402609.3 2508771.7 4346084.4 0 0 2604761.2 0 0 0 3633805.9 0 0 0 0 0 476084.1 0 283809.8 2671261.2 0 2234332.4 838575 0 1487453 907555.1 0 0 568763.9 580290.5 1737712.7 3056440.7 2951412.9 2586980.2 0 3926507.9 2570079.5 1405282.4 0 0 3062973.3 0 0 0 2286767.9 2739871 0 0 1479875.5 1145510.1 2981808.6 224.0553_21.7 C11355;C18054 4-Amino-4-deoxychorismate;ADC;2-Amino-2-deoxyisochorismate;(2S)-2-Amino-4-deoxychorismate M-H;M-H Multiple NA;NA 224.0553 21.7 3;3 224.0619_35.3 143115096.8 73637467.7 101659122.4 99839590 75971771.6 57231108.9 51791641.4 45789457.6 156948333.2 134909979.3 96951463 99759290.5 67169865.6 101990962.2 70050450.8 111727882.4 159162674.2 87005946 204557059.7 89561603.8 56724268.6 239624521.7 49394120.9 84174580 36962829 103513046.8 102630236.7 200313843.5 230324748.6 90164674.6 186674627.7 50265318 86289657.3 47152418.7 112153413.6 85621663.5 81144776.7 33201684.5 136097297.3 70476236.1 142119895.8 104686615.9 68212391.2 78523226.8 124367287.1 62211955 102871331.4 113256880.6 111322362.1 112987314.5 68649568.5 85264972.7 123058086.2 114920343.3 158916870.4 149566987.5 110621645.8 108028492.2 80860066.6 78185392.4 104401147.6 79898270.1 145954914.9 150365955.2 107168130.4 166672109.8 101198094.3 131116149.4 74318538.1 41679760 64538499.3 64643671.7 119660484.2 45318136.7 113574048.8 111184186 62023232 116103939.6 204658342.7 41373218.4 208631729.5 40333623.3 113160607.9 42131379.4 70063897.6 85129289.1 73917153.4 92270685.3 79400995.5 35847193.9 92031537.4 198458254.8 66172329 54446183.4 43515677 204556043.6 68497569.5 129598589.3 118674933.4 68495999 73158377.3 102808852.7 108866416.8 73187915.3 158791599.6 167180562.3 76752575.6 61879834 88065102.8 144119249 86417107.5 241354891.5 78001059.5 102068323.7 157008176.2 75569246.2 73266943.6 58521820.1 64724908.6 41957287.3 80029534.4 56303261.8 104826843.9 113370978.8 46027641.9 67550507.4 84673016.6 92651513.3 136493926.8 121720649.6 79032281.4 116875091.3 110359644.4 236644434.3 80696484.2 120615395.8 72638752.2 39561603.7 41970964 86953220.5 150568914.6 77433994.1 75193755.1 102701344.5 159927183.8 87667058 187884926.8 194781407.2 98141793.4 79171316 126294263.1 104802843.5 275214114.4 92398977.2 110228708.6 54771914.7 72931660 187601699.7 195787878.5 66614383.4 91936561.6 80823745.6 89984523.6 70817200.9 118045730.5 62170285.9 112420100.8 93815280.4 72918340.2 73940117.4 70888738.9 87970433.1 81059829 103161578.5 100811614.3 67994475.4 93348123.5 64140856.2 78994859.5 117505206 76009703.2 64086514.2 96963239.1 62615980.9 131442354.3 65947740.2 148920075.6 88972358.9 75667960.7 54198520.8 80202015.6 63570360.1 279770424.8 124658019.5 151453240.6 120293391.9 151394372.2 105135211 63076906.6 65563503.6 106607334.9 112365637.3 46830470.6 149918624.4 81468344.8 54739387.2 85379081.4 81737041.8 70347701.7 220041701.7 100733966.1 103595413.1 98516334.3 98314005.9 43633272 104953779.1 69828109.6 213619173.7 62098464.7 86312979.2 145220952.2 85655496.7 111075975.7 111655464.4 136423487.2 135761750.9 148922005.3 46736858.1 57546539.3 65891601.6 214662537.1 69114108.6 68316901.7 50919425.6 20502792.3 97399322.5 95792512.8 143601086.6 215838927.2 81216740.5 36563776.5 113541396 130189227.9 115049813.3 110703351.3 66435727.3 159696638.7 224.0619_35.3 - - - - - 224.0619 35.3 4 224.1235_35.4 750077.3 0 0 0 1106776.2 0 0 0 887052.4 315555.2 926471.7 1821680.3 1395348.3 0 0 985404.6 824931.2 0 1041551.8 666488.7 0 1271150.4 1398911.8 123888.5 0 0 0 834843.4 1296182.5 1841360.5 419511.4 0 751791 0 253489.1 1770325.7 0 0 956664.3 0 452861.8 287389.7 0 0 524743.4 0 1850043.1 1602789.9 3108158 0 0 0 0 0 772053.1 503007.2 724192.2 933771.5 0 0 0 0 0 1825375.2 1634963.3 1150015.7 0 0 0 0 0 0 645112.9 0 0 0 0 934581.7 663969.6 0 550126.1 0 3009886.4 0 0 7323.8 983485.5 1658685.1 0 0 0 791712.8 934394 0 0 658094.2 0 0 0 0 0 0 0 0 525928.6 1204788 1405434.9 0 0 795753.5 2396710.6 2214122.4 0 0 0 0 245063.9 0 0 0 0 0 740545.6 0 0 0 0 1432727.4 815174.4 767352.7 257983.4 1270193.6 585189.7 1485792.1 0 0 0 0 0 0 0 0 184179.5 401312.6 999413.7 0 145505.1 0 0 0 0 0 3122949.2 0 332859.7 0 0 1273364.1 1024073.7 0 480438.1 0 0 0 529412.2 0 699467.3 582369.3 588943.1 0 0 805993.4 622722.3 1053513.2 1336899.5 1975633.5 325746.5 1713615.9 0 790534.9 0 0 943678.3 1810493.5 739847.6 43110.9 722624.6 1484613.7 1224447.7 1715739.6 689397.2 0 2114227.4 746619.9 1028768.9 769582.1 0 0 0 0 0 0 0 0 1340077.7 0 437963 2929755.9 0 1262754.9 2157335.2 465503 1523445.9 1179239.3 0 956731.1 0 1015296.8 0 338734.6 724472 794480.1 0 0 873926.9 411424.3 624363.3 0 0 0 0 0 0 0 0 0 421554.6 0 0 419592.7 0 525465.3 660640.4 0 2882087 0 761979.6 224.1235_35.4 C20698 2-Aminoethyl diphenylborinate;2-APB M-H Unique NA 224.1235 35.4 3 224.1373_113.3 984208.7 61229 53099.9 63218.8 399122.1 69005.4 0 207929.5 210141 0 73627.1 0 35581.9 0 21424.4 0 39844.8 0 15766.2 48747.7 0 140520.6 124321.5 58399.3 23780.4 19427.3 88658.9 13047.2 143384.1 37472.9 34099.1 0 36227 298600.5 28122.1 36088.3 47781.2 419904.2 621034.1 58387.3 0 0 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24456065 22552730.4 12455517.1 16923225.1 25579866.2 25198366.1 32537441.3 30651262 21424983.5 22756193.4 15171888 15761335.1 22694087.5 14567544.5 30021660 29995940.5 21380521.9 33013973.6 19530826.1 25883143.8 14746367.4 8855700.5 12205410.8 12282635.2 22813476.4 8385897.6 22252319 23580057.4 12502582.3 22792339.4 42839798.1 7546660.6 41181262.8 7089594.2 21744177.8 7793184 14007918 18186575.5 13823685.4 17768429.7 15543573 6889616.6 18070763.8 39261962.8 13250944.5 10362956.3 8549316.2 40760170.3 13767193.2 23143992.1 21997458.7 13318322.5 13713322.8 21268332.4 19988840.9 14590075.8 31892211.4 34125275.8 15032842.4 11954656.9 17859137 28046545.4 17047556 47330289.5 14880383 19717596.8 31065124.1 14650941.3 13890315.6 13013339.2 12339129.2 7950992.8 15409751.5 10603065.2 20485148.5 22293259.3 8603726.8 13548740.1 16571450.1 18917134.2 27211537 24312067.6 15599940 23169988 22394207.2 52004254.8 16359687.8 24434061.8 14232433.9 7834498.9 8340046.2 16889914.9 31003569 16229968.3 14380568.9 20691202.2 32728481.3 17371066.9 35353428.7 36817295.7 19731042 15387699.1 25890561.7 20436637.1 58173101.6 18674970.2 21425687.3 10827371.3 14414144.3 37326990.9 37308274.6 13151965.8 17877763.1 16429553 18361181.2 14132792.5 23104514.6 12041031.5 22354351.7 17682670 14892099 14939308.8 13920222 17023018.5 16198757.9 20845121.4 20457638.9 13330755.2 18658731.3 12608646.6 15666461.3 23420832.5 14628451.2 12510419.1 18982916.5 12124042.1 26790198.5 12962696.7 28773761.9 17258907.7 14757800.8 10823984.6 15654450.8 12570801 55812356.8 24480037.1 30790168.8 24658873.2 29722700.6 20417185.9 12434426.9 12408927.1 22490754.7 21422948 9216316.6 30933132.5 15961467.6 10825776 17316628.3 16612939.2 13407013.2 44940065.1 18938936.8 21060324.7 19913336.6 20227383.1 8562753 21704892.9 13561463.9 40426721.2 12717837.9 16929742.7 29756557.5 16034900.4 23391647.2 22639123.7 26823837.5 27542321.1 29220292.2 8954425.3 10475547.5 13005402.2 44131950.4 13172486.3 14274881.5 9599316.7 3797682.3 19090645 18134736.3 27175256.6 44062624.7 15930188.5 6793063.5 22111036.8 25808075.4 23928017 21818463.5 11799185.8 32553496.2 224.5636_35.1 C14791;C14792;C14793 (1R)-Hydroxy-(2R)-glutathionyl-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-12-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-12-dihydronaphthalene M-2H;M-2H;M-2H Multiple InChIKey=HBBDHJOSZGOTBV-ADUILPAYNA-N;InChIKey=HBBDHJOSZGOTBV-RXLYSQLDNA-N;InChIKey=UWBZAZWPTVBBEL-ADUILPAYNA-N 224.5636 35.1 4;4;4 224.8192_28.7 12522601.2 24114608.6 24151796.4 20997988.7 11221178.4 11222645.3 12439308 12570787.3 14721478.1 11905871.3 13867412.5 11921300.3 10787693.9 12455418.8 12549253.5 12631446.7 13170035.1 13650037.2 12764161 13829377.3 13886978 12322839.2 13623406.3 13042874 14623910.1 21899222.1 23308254.7 24195176.6 12040422.5 14400358.5 12673346.3 14713119.2 16747347.1 11695006.1 13424453.1 13054264.6 13696987.7 13516513.8 15258509.1 13443901.2 8667431.2 13939130.1 14765933.6 12550899.4 10406577.3 13543527 12923807 11709921.4 25287018.5 24637233.4 22183957.4 18842055.9 14050861.7 10798296.4 11784095.6 15669534 15023575 14257938.6 10861380.2 12500018.6 13012452.5 15517875.6 15956013.2 11945478 12122877.8 12545168.1 15209406.4 14653809.5 12345232.2 11753965.5 13551454.8 20793755.9 13248513.3 10138960.3 16161577.6 15523956.1 11672127.5 15374373.1 14001654.7 11422521.3 14010075.6 11611808.4 11357275.5 13913091.3 12240964.2 13339961.2 13233449.9 12522184.8 15037978.9 21998008.9 12727332.4 14044188.1 27755694.6 10405506.6 13116780.2 11644014.7 17190339.1 27097601 21435147.4 26895319.3 26446721.2 18478045.5 19969347.1 12496754.2 12510883.3 13043096.9 11234412.1 13345648.1 14063036.3 12809448.5 12840091.4 13324788 13933543.3 16637397.6 14027184.2 11691016.4 12991723 14369497.8 13758898.6 14092982.8 12989043.3 13659883.6 14303379.6 24614953.1 13329426 13294565.3 13448935.5 14603498 12121557.6 12677957.4 13034522 15872050.6 14865759.4 14077352.7 15076972.8 13872657 10186644.9 6549679 12923827.9 11629554.4 10816665.5 10008693.5 13564212.5 12089749.7 15363981.2 14585797.6 26868879.7 26379207.7 24272777.9 19258521.1 23777023.7 24458485.2 16858162.4 11444689.6 17723350.8 12066190.6 13818147.6 12349741.5 19407951.1 10768505.5 11592022.4 13444641.1 13512744.9 14130234.9 16097623.9 15869019 12676793.6 12083146.2 13351411.3 11708391.4 10751991.3 10810357.2 13402680.6 21483661.3 22525865.9 12154024.1 10955567.2 10133893.5 12965441.8 13690750.2 13696568.4 13946720.8 12615885.5 11603415.6 13694643.6 13779348.4 12375504.9 15366210.6 14254847.7 12926585.4 11559440.2 11007884 13398917.3 13459244.6 13874585.9 12497628.6 28254448.5 26563830.6 19237398.1 17818020.4 21654850.8 20307119.8 11782910 11093276.9 12793018 12164604.1 14589340.9 11755951.2 13726028.3 11934122.6 11432527.5 12949783.6 17308094.4 13204442 12209529.2 10076712.5 12312361.1 11241234.2 14790512.5 14232955.5 15101477.6 14089998.4 18753960.7 17474666.1 11113171.4 14698626.4 13922842.8 12892924.9 11968610.2 13587322.5 10550249 27823023.6 10717202.1 13275383.4 0 12235079.2 14555492.8 12094613.6 15200737 14201981.5 13108315.5 13785687.8 11740931.3 26212755.5 25072041 25433166.9 13270413.7 224.8192_28.7 - - - - - 224.8192 28.7 4 224.8653_24 9416384.3 0 0 2876185.8 4012034.3 1715188.1 6380135.1 0 1222861.5 5032502.8 1947320.4 2305145.4 3430824.2 0 3921401.7 4362662.4 2682744.3 3691272.7 2006027 2804667.2 2714032.4 7905472.9 0 3572800.7 12117805.8 2875528.2 0 2781169.3 3316169.4 4527850.6 2862331.2 9818461.4 0 2817933.5 2600866.7 0 2341782.1 3560821.7 0 0 4755231.1 0 3829047.8 7122829.8 2765569.9 1939968.5 4597764.5 7486255.5 0 0 0 0 0 1330340.8 14443565.9 6204644.7 2581195.2 3062514.1 7160829.9 4549725.5 2784908.5 1809701.1 6393164.6 4668609.2 3011269.7 5846092.3 2588933.1 4816447.5 3641072.2 3101289.7 2148365.2 4894612.2 3891123.8 5673647.3 1406910 0 10207197.7 1752891.6 2512562.7 3233481 2405178.4 3696552.3 3035988.6 4192982.2 8535706.7 4076768.3 1697256.4 3647693.9 3537615.4 0 0 0 0 3156140 6236203.4 3842884.4 3434355.6 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9175617.6 11298410.4 14656423.5 14525036.1 17566122.8 17239205.3 46713249.5 55480405 20102876.4 18368032.1 12053797.8 11023687.3 12202125.9 13126518.1 14317513 16561590.2 13982690.4 8887449.9 12719019 14210811.3 12251721.3 8229168.1 14520581.4 11179367.7 13029701.3 13831748.2 9641486.5 11149834.3 12392663.8 10621635.9 16457562.7 18387321.1 11455373.5 13100502.7 15772360.4 11089082.8 17853047 15312490.8 12832153.5 13994923.3 8974652.2 9476955.9 7872539.8 9216077.4 18277320.3 6583342.7 13259630.8 20373156.5 13382790.6 8237534.8 10589245.9 11864566.1 9295063 15755766.9 15331376.9 44558759.5 45654264.4 15469332.6 15881593.3 8150516.2 13492912.2 14649952.9 13949833 19746429 13610083.2 13040614.9 11233881.4 12498428.4 13913096.6 11213081.4 11126750.6 10690797.3 9782632.5 10684582.4 15336194.8 9121686.9 12934148.2 8668558 14137258.5 17717922.2 12782287.8 19175146.3 9187483.6 11992054.3 10545955.2 11382331.2 11133919.8 10619864.1 13182447.1 13132657.1 12556956.1 10710812.7 13048022.1 3136504.1 11561411.1 10944468.5 16813018.8 11977936 15031716.1 12268368.7 20565565.3 22079842.2 19039978.9 20280965.6 52725199.2 44895959.3 14681303.3 11825960.5 21433814.9 10087994.6 7285560.9 11467132.5 8495791.5 13795642.3 17105887.8 10503567.1 8290219.1 22623684.9 8252638.1 10126160 11480350.4 6453928.4 9535450.5 10217878.2 9765127.4 12312471.8 10005167.4 9689262.3 7494757.4 18987047.1 14422049 11505998.9 11298277.1 14275957.2 11315948.1 11006952.2 11167707.5 9703932.6 12605734.4 13330599.7 15979769.9 15158098.1 10883857.6 24100059.9 11923663.3 11663536 19660946.1 14478605 23477381.5 19658781.6 10290086.3 8821299.2 18756312.6 17258341.6 49613831.7 47538739.1 15489837.7 15872482.6 11454763.7 15029116.8 7926080.4 11094121.8 13060726.7 11724339.4 11677959.6 10605049 14361803.5 12126739.3 7843741.7 16135155.4 9662391.9 10451901.1 12386130 10253880.1 7282562.2 6798042.2 18768533.8 14775446.6 16434402.2 15463667.5 18931072.3 17772600.2 12258583.4 14529030.9 9229481.6 23199583.9 13196426.5 21190587.6 8789983.8 9851382.8 2337071.1 10867952.1 12315438.9 14465560.9 12469328 9832313.2 9203626.2 11196265.5 19698167.8 16385046.2 14638510.4 48065192.2 17694066.3 224.9993_24.9 C15397 6-(2-Chloroallylthio)purine M-H Unique NA 224.9993 24.9 3 225.0491_185.2 0 0 0 0 0 0 0 0 0 0 3510925.2 0 0 0 435853.5 0 0 0 0 0 0 773337.8 0 1464932.6 0 77700.5 86157.1 956883.3 0 104588.4 0 0 0 910090.9 0 104181.4 0 162267.6 0 0 0 0 0 0 0 0 0 0 166555.2 92325.8 65677 0 0 0 0 0 0 0 325877.3 0 0 2061798 0 0 1744915.6 0 0 1142382.1 203138.8 459237.2 0 580791.7 0 0 23499.9 0 137667.2 0 0 0 2848663.2 0 0 0 0 0 0 0 0 0 2225732.6 0 1465896.8 0 0 0 0 0 15375.1 46217 102007.7 0 105720.3 0 0 0 0 0 0 0 233979.7 0 0 0 0 205989.2 0 2760189.6 0 0 0 23555.2 0 41815.5 0 0 0 275119.1 0 0 2378264.7 0 0 0 0 1379585.7 423543 0 0 0 0 0 0 177662.6 0 0 0 95575.7 0 204229.6 109519.8 0 0 2279041.9 0 0 0 0 0 0 0 0 352400.3 0 582455.6 0 0 0 290604.8 0 0 839305.3 0 0 0 0 0 893871.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229041.6 0 147513.8 0 0 0 0 353438.1 0 0 0 1732900.4 0 1822293.2 0 0 0 0 0 735901 0 2066465.7 0 0 0 0 0 0 0 0 1450604.5 0 0 0 0 0 0 716883.9 0 0 0 0 0 0 0 0 0 0 0 0 0 225.0491_185.2 C10217;C11015;C18645 Cinchonain 1a;Aldicarb;Butocarboxim M-2H;M+Cl;M+Cl Multiple NA;NA;NA 225.0491 185.2 4;4;4 225.0538_24.4 15087022.6 7716155.5 7355952.4 8113301.4 15235866 7482080.8 5523369 7889240.2 5826611.1 7914346.7 5553246.1 6715367.2 10481720 6552723.3 5514785.7 5778103.8 6216027.3 7305165.7 5486413.1 7222139.7 7994663.5 8267656.2 6218415.7 5838994.7 7587689.1 5248184.5 5400071.8 6203731.4 9841831.5 6254997.4 7631739 9037001.5 7436930.7 6326135.1 7281284.4 6251110.7 6541292 6840928.3 6063395.4 11511202.7 11506889.6 6130996.1 9064501 14711646.8 14509750.4 12215129.8 15562199.6 14507816.2 6477693.3 6231945.1 12673219.9 8526019.2 8048903.7 4993132.9 8572832.1 10923673 8800244 9926056.7 6601550.8 7639849.8 7697914.3 4826696.6 11752805.5 7985009.3 3332341.9 11381418.1 11609398.8 6296878.3 14752362.7 10092431.9 10257543.6 7329098.8 12581463.6 12449241 5574784.1 4956043.6 8677308 6916735.2 12083972.8 12393134.3 10595035.6 9183362.8 14614202.1 5820293.5 7796684.3 8725081 10628241.8 8335829 8922033.7 3358533.8 4649690.2 9174736.4 9566933.2 10988453.5 9715488.2 5028151.6 9868791.2 3930775.4 3574094.6 6082738.6 8570861.8 6235465.8 5294097.8 1922397.4 6795363.8 4467163 10677550.3 10831253.9 10543284.4 10995267.1 9712351.4 8028449.8 8362222.1 11230801.1 9042202.4 10316496.6 8037229.2 4418537.3 4539300.4 10291742.6 6677833.7 8733135.2 8016231.8 7576578 10199464.2 10533580.1 11608678.2 4797133.4 7637272.3 5192881.5 7256723 7304385.8 11426324.1 8796028.3 9443819.6 5149015.4 4624364.7 8101406.8 5749747.5 16305568.3 12512934.5 9526973.6 13314373.7 10388621.3 7358888.9 7969079.4 10703012.7 10849620.5 12074261 7494022 7218339.5 3005592.4 4677134.2 3284619.7 13532893.9 2246467.1 11062810.5 5623951.8 12153252.5 8467428.6 10369055 11175943.7 11430050.1 10312478.8 6670442.3 6960067.8 11895536.8 9028059.8 3171500.8 9622500.7 12195244.6 9730758.1 6228029 7853326.8 3704285.5 9149817 12899493.8 4456024.1 5771110.8 12265121.1 10135712.7 9394734.2 5665023.3 12118583.7 6407662.9 8451634.3 5043501.1 6797512.8 7969742.6 10756637.7 6040875 8404055.3 11508616.7 7694647.1 8634153 11519709.5 11353760.2 11972658.6 6866110.5 7001814.5 7626041.3 7355638.9 6314602.7 2296511 5008711.4 3836670.8 9609680.9 4852984 7835026 15676376.1 9648596.8 5413332.3 7727258.2 9830630.2 10891386.9 9773140 8608100 3533897.2 11085592.8 7666673.5 11015637.7 11011686.3 8590155.8 8339772.5 14570108 10233199.2 7008122.2 8379489.5 9876044.7 10999923.1 10456574.5 10451016.7 6434359 10840471.2 5968468.9 10999438.3 7551881.5 409067.3 10566476 11511577.9 10225771.6 8723769 11078841.7 7436569.4 8502360.5 5541047.2 8406002.2 225.0538_24.4 C01100 L-Histidinol phosphate M_[+4] Unique NA 225.0538 24.4 2 225.0616_23.2 272384557.8 117831813.3 294482670 300501358.6 502508388 285597829.4 595755116 519710840.5 348287904.8 221607844.5 607454291.7 546063013.9 380047808.9 440568078.6 597664610.6 473976899.1 425572848.2 285496405.6 196575736.3 313754215.5 345911851.9 495336760.5 564584805.3 558148146.9 291771236.3 287222017.9 289107601.8 477517879.9 389791591.3 303226234.7 399914421.4 362313524.8 258365137.2 511719364.3 224813749.2 425117046.1 264453877.7 346674127.8 593679884.7 258656415.9 219057097.6 262247986 287989792.8 414315620.6 394287018.3 473117206.8 284972436.7 298999038.6 285322126.1 273754641.6 100735287.3 116280336.2 306518047.7 275128572.1 285374876.7 287664308.8 432988541.2 298194768.8 537822948.9 533901181.3 308094222 493356950 507387600.2 515502366.7 510622183 382635629.2 315421786.1 692155716.6 321149391.8 294818254.4 281938621.6 258002383.1 298422826.6 344763198.8 249820072.4 269633557.6 391970282.9 542047288.5 326214796.7 349326673.4 311132245.8 718589695.5 296156396.8 551215688.3 534743229.2 416813702.5 300887560 455584160 298470962.2 399807166.3 540268655.5 254094696.2 287005110.2 455654642.6 287538773.2 472446383 277001330.4 238432806 232557849.1 93757411.9 145282908.2 257949764.6 260019842.4 511678167.2 283516834.1 475879211.8 340451227.6 262561165.3 323962444 347576662.6 505506542.8 440141394.9 351563574.1 394481749.2 347691764.4 391695744.5 301478903.4 557254847.1 431020642.9 314923743.2 471374769 334766098.7 278814790.1 285723947.2 290042783 299811051.5 187427705.3 457741513.9 623891231.8 539517376.9 473985937.5 278394338.2 268353848 240225455.4 289739589.5 543708591 572560703.5 137245810 469970152.7 465823840.9 560584267 280371295.6 508537683.2 424434767.6 370190972.9 601071216.1 335758409.2 365131423.2 160139019.4 112679813.8 256286353.6 197112663.2 538811090.4 490445707.3 343221999.9 449666898.8 303610153.8 560035952.9 307411090.9 284353753 304160216.9 322616124.1 433411321.1 317694065.5 274281829.4 212864548.9 294919264.3 281630487.7 497680125.2 668460678.1 590798416.6 351051255.6 505573349.6 312679032 225455075.1 505416937.4 305330276.1 519056332.2 306618566.4 396548452.1 315081884.4 335887150.1 396133493.1 384900252.3 462202576.5 281769191.8 592403708.4 255934826 642382657.4 323221475.3 349748408.4 487942830.2 288233947 289917892.5 314895189.3 557059432.6 300031630.7 195661863 125969683.2 124352671.7 257188042.6 255654245 306262987.7 569067452.2 571224773 457261304.4 579268052.1 538334767 557148724 325022560.4 381305706.3 511745419.1 257456394.1 517370209.3 352650761.2 595053344.4 340893445.9 502574814.2 302783003.4 381996534.5 338652374.6 369424074.7 271322970 260419224.8 380229058.6 389268357.7 527719261.7 574894695.7 553730831.9 355879044.9 365326371.2 222683361.2 356708053.8 348789931.9 110274167.9 311262423.2 265745111.3 561017754.6 278562813.3 296762470.9 361889851.4 309758022.3 416812797.5 238950072.8 233077292.6 121494454.3 207793861.5 225.0616_23.2 C16365 5-Acetylamino-6-formylamino-3-methyluracil;AFMU M-H Unique NA 225.0616 23.2 2 225.0697_35.1 14183970.7 5746355.7 8762639.2 8632138.1 10371641.3 5227945.5 1353381.4 4151707.7 21330211.8 23736477.1 2759486.6 9676816.9 7264043.7 10772720.3 1638231.1 10429069.9 18445841 11427254.5 27545870.3 7415526.3 5667138.5 10763934.7 1643749 7320416.2 1397289.6 9705964.3 8153746.7 27334206.8 10469769.7 2632307 19583847 4945696.8 1105082.4 4199109.3 10342896 1028506.9 7110996.4 1165690.9 21993358.8 7383832 18748502.3 10738150.5 1814143.9 6833752.9 21630820.2 5124843.3 9815654.2 19400009 9581629.1 10456926.1 4847963.1 7183915.3 12109567 9328378.8 17570333.1 3392242.2 8935050.3 9048720.4 5790211.4 10990240.4 11058642.6 8332218.7 3029084.1 17505204.2 11352058.4 7388749.4 6132935.5 5002066.2 4992963.4 157729.5 7459834.3 0 20942129.6 5826308.4 9517471.8 9730873.7 0 19901145.7 25151368.2 4011649.8 21286039.3 3516922.9 8475056.7 4499107.5 19121533.9 5537265.6 19906720.3 7316091.8 11839449.1 611634.5 5037415.7 20192442.3 3780077.1 7629641.5 5122736.1 27178551.1 11268922.7 9705235.6 11404554.5 4487854.9 2363498.3 7709393.6 7362907 7952068.7 17883398.7 18814653.4 11295515.9 6478615.8 0 11225036.7 30414533.1 25547977.1 26795675.3 12368292.3 7824408.5 6000242.5 7782322.2 4907917.7 7218525.7 1471809.3 14537016.2 4948183.8 11149012.2 7693173.6 4795492.5 3410717 9319519.4 8933905.7 6822396.7 8905382 7642818.4 11955923.4 12239823.3 27220380.2 7908284.1 11176076 9869367.4 1533511.4 880154.9 0 11812051.2 6164592.8 13405989.6 9919608.5 12695566.6 5964596.5 14016151.5 14050333.7 7133610.4 6095907.4 10575473.4 8121550.2 37240871.7 10188008.9 5106246.2 3915963.9 6125174.9 20824155.4 20798547.7 5214215.5 10370077.5 6020504.5 9942094.5 6788577.5 12593893.2 5921834.3 5482879.7 3603135.9 3964734.4 6268487 6828705.9 15022673.6 9757554.4 8708469.2 7977874.2 4745845.4 9959172.8 4899887.4 8935319.2 6709320.9 4124236.5 6142848.3 3563759 4444834.7 18612624.7 6120559.4 13166885.6 15177968.2 8904156.5 3930514.7 6137149.8 5814447.1 38480665.4 17680893.1 13869462.2 7185248.5 11686996.3 8671286.7 5392696.5 4887888.7 8363986.6 9095131.6 2442291.3 6964028.1 6402294.8 3271284 8097041.7 9025722.6 11617111.2 22634026.5 4331349.4 4981462.3 21263573.3 6231474.9 5411305.9 5427102.4 11687413 26335042.5 4941087.3 6465827.4 24638684 7466788.7 9592819.5 8513379.4 5535148.9 10907873.4 13214848.2 5457608.3 1968602.1 8318346.7 28713673.7 8369845.7 4871733 1907662.3 0 5139819 19200890.2 10297013 22188004.1 9076671 399797.3 6649100.2 22130785.8 10572206.8 9263869.2 4663543.9 16786979.1 225.0697_35.1 C19173;C19342 Cyclopentacdpyrene;Benzoghifluoranthene;213-Benzofluoranthene M-H;M-H Multiple NA;NA 225.0697 35.1 3;3 225.0768_47.4 0 0 0 0 540974.2 733927.6 0 0 416118 369006.9 729582.8 0 608355 443827.1 0 0 0 518692.1 0 519079.4 231803.6 987702.2 0 0 135267.2 105174.4 0 0 1159135.6 752268.3 159066.5 1833126.4 531781.4 0 424128.6 138703.7 1562910.6 101162.6 0 117717.7 389058.8 0 0 198637.2 338445.4 843243 524345.8 0 1692769.7 42142 104158.2 171218.9 0 0 899314.6 349849.9 846456.1 309775.2 0 0 0 0 261648.9 0 0 199183.6 1625603.1 505518.8 354306.3 270948.4 0 0 0 326848.2 0 26261.6 0 1614895.2 0 309100.4 1806720.9 1218609.1 443507.7 0 827974.3 809560.6 521397.2 0 0 395944.6 152859.3 86742 1056311.2 237557.4 183688.2 0 0 0 435994.4 23439.6 0 0 1139245.8 1608306.3 0 0 536993.9 544348.1 0 531816.4 388315.1 0 303047.7 0 81876 1231178.9 1229466.8 1006760 1724994.3 424721.2 0 81495.9 556549.4 0 310314.4 0 0 0 640478.1 352393.3 0 0 0 181321.4 0 0 0 156606 673589.8 0 390413.4 413846.9 0 321644.8 0 195182.8 766039.6 1114191.1 618909.4 21825.4 2276427.9 0 0 538765 0 0 434749.7 248337.7 0 846553.2 445003.8 0 235341.4 483171.4 1035759 768788.5 0 47208.7 290048.6 0 0 0 0 0 0 0 1330430.6 0 675394.9 1268903.4 234733.8 349310.8 226227 176845.9 0 313543.4 317287.8 532226.5 586547 105458 389190.9 0 0 477676.4 336551.1 1262947.4 1408776.6 165624.2 205848.2 104791.1 372860.4 0 409060 0 0 700326.1 0 0 0 0 0 0 838263.5 0 0 357805.5 183264.6 0 654227.1 466854.8 0 204658.4 1572071.3 157884.1 0 0 555222.4 0 0 0 0 0 636124.2 0 162950.7 482309.6 434414.5 0 2276957.9 0 0 0 0 275234.8 0 0 596123.9 225.0768_47.4 C09780 Genipin M-H Unique InChIKey=AZKVWQKMDGGDSV-UHFFFAOYNA-N 225.0768 47.4 3 225.0919_68 0 0 0 0 0 0 105096.7 0 65904.6 0 1405327.7 0 0 0 0 0 0 0 0 0 0 0 447780 0 53208.9 0 0 97011.1 0 1351045.2 55779.8 53539.3 69803.8 0 63198.3 0 113210.8 0 0 0 44649.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167566.4 0 0 0 0 0 0 0 0 0 0 415858.5 8554.7 779415.8 0 0 0 0 30037.8 0 0 0 0 0 0 0 0 0 573288.2 0 0 0 0 0 0 171740.1 0 0 119484.3 0 0 246641.8 0 0 0 0 0 0 192075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129290.1 0 0 402308.3 0 187115.6 189619 188741.7 0 0 0 251120.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276783.3 191334.1 233480.5 0 441999.1 156765.4 0 0 0 0 0 0 0 0 0 0 0 629664.2 0 164734.3 153510.1 0 0 208789.9 0 126298.4 0 0 0 0 0 0 0 0 0 0 0 1251347.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42273 0 20340.2 0 0 0 0 0 0 0 80679.9 0 0 0 0 0 0 0 0 0 0 225.0919_68 C02345;C09757;C10276;C10325;C13632 (2S)-Flavan-4-ol;7-Hydroxyflavan;Pinosylvin methyl ether;5-Methoxy-3-stilbenol;Deoxylapachol;44-Dihydroxy-alpha-methylstilbene M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 225.0919 68 3;3;3;3;3 225.1132_43.4 1352642.1 2248828.7 865759.4 1539968.8 1028656.9 2327913.4 2177106.9 1201758.4 2094103.9 3494595.5 3107414.5 1231564.1 1313656.2 724380.8 944599 793233.6 1165218.7 1225074.9 3350317.5 1079623.6 2191708.1 1310815.7 1879366.4 950357.9 1386789.7 1320757.4 1358007.7 4082466.6 1580983.3 2669747.6 1477143 1342369.4 1086020.3 2914933.8 914901.6 972647.2 988163.8 1797064.5 850514.6 1322150 1247436.4 1101279.8 1012590.1 1002721.1 5246226.7 2419183 0 758569.4 1218365.5 1040939.8 2157164.6 1198326.5 1793390.3 1461449.2 3435515.5 1288473.9 807590.7 1215367.6 1850270.7 2183724.9 1189771 3077350.9 897773.4 3605165.2 1318522.5 1909122.2 1392382.5 761154.3 2539264.6 2968788.9 1790562.6 1410529.4 1799606.4 1432042 1488080.3 1257856.2 1318829.8 2956443.7 1351504.5 1636302.3 2404897.2 2008182.3 3698328.8 709452.7 1525527.2 1332851.8 2430098.7 2238576.4 2434931.6 1299769.6 69328.4 1396992.1 38516.9 840751.6 612676.8 1536487.5 2792756.3 1167146.5 819799.6 584005.1 968631.6 824815.7 683936.4 1923827 3946907.4 3219412.6 1714152 635292.1 2068315.8 1960478.1 1775434.2 1724030.9 2090231.9 1140100.7 2692239.1 1712199.1 2214754 1040928.6 740326.3 1986229 2034864.9 1856499.8 1346473.8 808713.7 3090185.3 1269877.5 857292.9 0 2335375.4 844513 157507.8 2371743.4 1266706.3 1720724.3 288828.1 2314028.8 916507.4 1214006.2 2034538.3 708260.4 0 2342975.3 2452476.4 978471.2 1325733.2 2360343.8 2239192.1 3439471.9 2744527.2 921003.7 1633955.1 617836.6 1632166.8 643657.6 1903302.8 1707953.9 470921.2 1106792.2 1755330.4 1252326 1892654.9 572428 2036268.9 0 1878239.6 3407536.3 885494.3 1669554 1997998.6 896381.1 1294192.4 822364.7 1099703.3 1812748.5 726232.4 1073960.9 1625109.1 1735033.3 3375531.5 1131872.8 4098786 1682378.2 2147548 955012 1986357 897712 3260930.3 1005262.4 2963194.2 1980599.6 1447190.3 765405.6 1766417.8 2314679.3 3837175.2 952692.2 2373803.7 1842377.5 955753.7 905102.8 884053.7 793715 1569892 2709594.1 2123829.7 1634011.1 1665699.1 1329604.9 1765937.1 4354993.3 1405868.3 1392697 3247653.8 1323609.6 2061718.1 1278386.4 2693409.4 3879989.6 1337391.2 1751961.5 978807.1 2723531.1 1094942.5 1547547.7 2729282.7 1316280.8 2286420.2 2015575.1 0 970629.5 3810037.2 840120.2 1159770.8 672282.8 604822.3 997050.2 1774150.1 1222989.4 3926396.2 1373091.1 779639.1 1084569.2 754854.1 1004718.7 959141.1 922586.4 1115643.9 225.1132_43.4 C19142 Butopyronoxyl M-H Unique NA 225.1132 43.4 3 225.1235_24.1 2015702.6 0 1884022.7 1855153.5 2628931.1 2227931.1 3403548.7 3061230.1 1870914 2437846.3 4185295.9 3179430 5015472.7 2942613.9 3479993.3 2412980.6 2079011 1600577.4 1809843.2 1840182.4 2100900.6 2897951.8 3787269.2 3172870.3 1638989.5 1489589.6 1945537.7 2988378.8 2255235.3 2116404.4 2631763.5 2478289.4 1545955.2 2737705.7 1252136.8 2376902.4 2018633.9 1442653.6 3638531.3 4590356.8 5932508.3 1095173.7 3120523.5 2342352.8 2499788 2607592.3 2240355.3 2127780.5 1586710.4 1509528.9 0 1794786.6 1783248.4 1612762.6 3438405.5 1329081.2 2402187.5 2461565.5 3821025.2 3973201.1 2181147.5 2445048.6 3101286.9 3333134.6 2485135.8 2050020.3 2795384.3 5106530.9 1812900.7 1522928 1551229.5 1876544.5 1912492.1 2042409.6 1670026.3 1666222.8 2651184.6 3595215.6 2105277.8 2084802.1 1944390.1 5289069.4 1662273.2 4049486.2 4410591.5 2692092.5 1786063.9 2758538.8 1370308.2 2949428.9 4256259 0 1633263.5 3010512.5 1847185.3 3600377.9 2705141.6 1356705.7 1516712 176322.9 0 1194718.4 1141952.4 3412462.1 2311870.3 3011685.6 1991560.8 2614706 2096847.5 1955470.3 2744312.5 2614394.9 2230043 1972882.1 3112683.8 2737800.8 3983398.6 3454646 2561594.4 1916190.8 2968758.5 2015605.3 1482155.3 1537428.6 0 1445196.3 2308873 4783715.8 4033387.7 3631022.9 2828934.1 1843185.7 2501694.6 692741.1 1623081.8 3647842.9 3379495.9 1087359.6 3126655 3762867.7 3991327.7 1590724.9 4155625 2631999.4 2541704.5 4463287.3 1993028.3 2211992.9 580493 0 1578592.6 1278993.1 3762492.9 3427894.5 2514223.3 3147594.8 1707943.2 4222410.7 2093955.4 2619474.6 1658283.9 2089531.8 3020478 2563894.3 1592224.2 0 1699924.4 1579491.6 3603898.1 4721433.3 4213578.9 2013099.2 2991527 1934254.8 1239837.3 3097006.5 1625928.7 3107153.4 2808564.4 2422537.7 3963091.7 2033948.3 2251063 2664022 1981887.7 2018297.9 4226833.9 1976027.3 4659743.3 1988009.6 1927301.3 3541246.9 1724486.5 1855461.4 2403821.7 3711032.5 1648849.4 807263.9 0 1274727.6 1561517.6 1675257.3 2181173.9 3800801.6 3296041.1 3255322.1 4120130.7 3199587 3467619.4 1875683.4 2271493.3 3606771.5 1647161 3247461.3 2486605.2 4031684.6 2191362.6 3627805.9 2005394.5 2692045.1 1867365.5 2124570.2 1453208.2 1559186 2129580.6 2321751.8 3349583 4043016 5826067.8 1886223 2018770.3 880066 2882416 2299643.3 627811.4 1955680.9 2723694.9 3948956.6 2638835.4 2917966.2 2897991.9 1777541.2 2867060 1186258.2 1410055.1 250409.3 0 225.1235_24.1 C07422;C07536 Pentobarbital;5-Ethyl-5-(1-methylbutyl)-246(1H3H5H)-pyrimidinetrione;Amobarbital M-H;M-H Multiple InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N;InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N 225.1235 24.1 3;3 225.1241_202.9 436012.7 233313.3 908066.8 649214 1018515.4 672715.8 627850.7 602752.1 625126.3 2645751.6 1443095 644390.4 965991.8 374153.5 758913.8 598842.8 413572 632394.7 1015728.4 3163208.6 4038605.5 868381.3 677284.7 439875.6 1111036.2 366966.1 431614.7 704292.8 1136787.9 1604639.5 852452.6 460446.6 2167213.5 963812.7 344507.3 819899.6 1447813.6 1328232.8 446799.2 1109600.8 1966729.9 615623 2758920.2 1256162.7 1075761.8 342545 1239201.7 319253.4 407312.3 430579.5 345816.7 383965.1 584227.6 632748.3 581555 551696.2 2268710.6 2197669.8 355294.5 1805528.9 1311825.9 1292909 535625.2 473789.2 978826.5 1314073.6 194042.6 444986.9 840153.9 1518903.7 1432402.2 3335602.2 621582.4 2229162.2 540154.5 596813.6 472645.8 555282.2 1023694.7 2016753.5 603938.9 885281.3 849105.1 466470.4 1011329.3 219344.4 770454.7 347981 704085.6 836772.7 519716 0 897120.5 648299.7 898630 763027.6 3874517.5 336394.3 516389.1 444279.2 272458.1 0 552458.8 352098.8 2876385 335732.4 1063578.4 1311022.8 2925976.9 2188895.7 340333.5 694118.8 1207344.8 638863.3 2795407.8 448940 2443950.2 335463.5 1108439.9 710920 0 1304364.9 1319600.9 448818.2 2028442 1700654.5 776703.3 1691763.3 800507.5 599487.8 128721.3 2032492.6 1671562.1 930875.6 715831 335086.9 561952.1 514125.1 725253.5 1549857.3 720483.4 1728190.4 30640.9 85139.2 1032207.7 1243303.5 607910.6 578928.4 391381.7 430783 0 446715.3 276852 177993.6 1209316.9 436345.6 1162711.5 1105135.9 697942.3 3059876.7 457292.1 380930.8 860300.7 2480607.1 1205558.8 0 1813155.1 2504988.5 1026726 1105149.4 807619.2 648317.3 205483.4 581468.1 471624.8 132167.3 2588379.4 1022131.4 2525053.4 1326428.4 2378168.7 397345.1 905718.1 931560.7 1451874.7 762336.7 432764.9 302488.7 315876.9 1298400.5 13077.9 419292.8 795096.4 1655300.8 1799999.5 276817.1 772128.4 424875.5 262414.2 239499.3 395309.3 407465.4 1052564.7 1529259.4 389053.6 405006.2 1267243 338312.7 293213.8 1546874.4 762066.9 1537302.6 1132664.7 753800.6 837923.6 545310.7 3611754.9 509261.4 796512.7 1195800.7 2055569.7 1211168.4 600264.8 433333.1 1933120.1 1280385.3 459358.6 292356.1 2492947.3 165815.2 1342417.7 402854 888958.3 1368848.2 0 1398389.1 106105.6 1386619.2 1797940.7 1404670.2 187295.9 2830569.2 396760.8 464888.7 468188.8 234832.1 569686.1 225.1241_202.9 C07422;C07536 Pentobarbital;5-Ethyl-5-(1-methylbutyl)-246(1H3H5H)-pyrimidinetrione;Amobarbital M-H;M-H Multiple InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N;InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N 225.1241 202.9 3;3 225.1494_189.8 503034.1 911870.8 1039809.9 1000838 842646.7 621994 631285.3 944422.7 1220980.2 1262647.6 831865.9 1019547.7 918306.5 968037.4 937506.8 868069.7 1060171.8 1175143.7 1046501.1 894280.2 2688242.6 763542.7 734289.9 979868.6 899921.7 1040500.7 894978.5 1089165.1 961119.6 949635.6 1306514.1 1019817.9 942299.5 1129950.5 930836.9 666605.1 1037157 1267679.1 1017581.9 706800.1 1295159.9 993344.6 0 0 1249431.2 1009808.3 1440356.6 1149311.9 895696.1 1051969.4 728242.1 772913.5 900394.8 891007.5 1066818.3 730818.3 0 0 1056518.5 0 1061170.1 1011408.1 751717.9 760252.6 958185.1 1219496.2 905853.5 1070815.6 1394283.9 1256624.5 1038160.9 1685508.8 985539.3 0 821591 941890.3 909289 926639.5 1099495 1091165.6 782976.7 1044269.6 1147120 1184379.9 942679.9 564223.7 1025006.6 952592.4 963782.2 1123265.5 879609.2 1052063.9 1096037.2 1011877.3 939525.4 330772.7 2433897 1166319.7 856452.1 668732.9 949599 0 906022.2 789075.6 1054913.4 1132736.5 1183563.1 1971361.4 0 1415132.2 798926.7 958354.9 463256.1 1006966.9 771465.9 901556.5 408822.4 985799.4 1179258.9 1290988.9 931566.1 1104361.9 947231.6 928291.7 0 0 1119211.8 0 1004277.6 966197.4 856131.3 0 1863861.4 970028.2 947282.5 784759.5 1006824.1 1002170.9 1154585.3 1069702.8 0 721810 991931.3 1105969.7 1610685.3 1132734.3 561699.2 681084.8 797915.5 998471.2 0 899415.6 797221.8 829155.4 1298381.3 664613.7 963101.1 1053633.2 909031.7 736222.6 784990.8 970248.6 934786.8 0 980782.9 936776.7 40766 1468650.9 1071533.8 989665.7 1081584.3 1066199.1 1026319.6 970016.5 967264.5 1031307.5 1138992 970180.5 1039548.3 1442035.5 1421203.8 980322.6 920671.1 1680129.1 1144348.2 965586.5 1349084.8 1203039.9 959970.4 1741403.7 531330.7 550972 1045308 1535971 1158919.4 826625.8 848138.4 701717.1 892773.5 933854.2 802364.3 771589.4 1473334.7 1116655.1 849479.3 1071993.7 956388.1 1020233.4 1241446.4 830761.4 1268302.1 562002 1212379.8 865885.6 1185785.6 877701.5 0 1258280.5 1385917.7 1275889.1 339617.6 431248 996358.2 887814.6 1371973.2 1312887.4 1161510.8 848958.9 0 966277.9 1575400.3 971494.5 803614.8 845894.8 1142165.1 1227589.5 933217.7 763442.2 1036495.9 412105.6 900629.7 1495392.5 1377869 942241.9 651021.6 1224107.2 863076.3 225.1494_189.8 - - - - - 225.1494 189.8 4 225.1495_68.3 0 0 996639.3 219675.9 527793.6 41873 137526.9 301665.5 583140.6 3295207.3 1668400.7 16007.3 521918.5 295789.2 231773.3 277980.9 518655.8 624965.7 568766.8 0 0 389090.6 29797.6 433622 374555 1305193.8 708214.1 389420.3 300276.9 1470586.5 1194956.9 448481.1 550651 102946.5 341539.2 193905.5 718913.5 0 583218.4 570121.1 420339.9 348611.3 0 142043.9 2986094.5 392107.7 853064.4 57823 0 1609345.1 427252.1 1137452.1 651198.2 1043899.3 868647.5 244477.1 0 0 272322.3 0 47862.4 965298.3 316281.6 891028.6 0 608227 733896.5 398783.5 427621 1019192.1 943617.3 535881.8 729821.8 0 809601.4 609499.9 743378.1 53996.5 122732.7 249188.2 443525 251288.7 506374.8 174428.8 1303000.1 375297.4 726778.1 154517.1 974196.3 804756.8 478817.9 269268.7 70963.9 765256.3 47219.7 752750.3 1011595.4 951164.5 792566 1393506.4 421512.2 0 518326.5 544204.7 472195.7 545481.1 707508.6 399981.1 377513.3 4878120.7 413413.8 709531.4 440985.6 446736.3 512683.1 388245.3 562305.6 421012.5 426716.9 648755.4 439250.7 512010.1 414425 481440.6 0 0 426553.6 0 342540.9 3948529.5 453777.4 497749.7 476653.7 617570.4 0 488589.2 671018.9 370523.1 723155.4 488121.8 393994.6 384212.6 538373.2 471617.4 475942 486230.7 452599.7 432184.3 582104.8 298059.8 0 347161.5 296854.9 132848.4 571697.2 603791.4 386560 620587.6 282883.4 235532.9 454259.5 467645.6 318656.3 0 900999.8 50718.3 534216 0 264504.6 325361.9 479921.9 97433.7 587676 394416.8 856093.3 906063.9 57240.3 173843.9 395653.1 729036.8 891264.3 340118.1 289303 856168.6 581233.9 549892.7 3732423.2 620957.4 657658.4 487698.2 442045.3 592543.7 408199.3 213810.2 3805036.1 344681 689723.7 716533.4 613365.9 1271180.5 223093.1 189670.9 337141.7 979184.1 740822.6 229926.2 63819.1 736510.7 471656.8 271025.5 1052034.5 0 533981.8 916255.8 0 586438.7 117407.1 564758.4 623464.3 0 558307.3 721235.5 382557.4 417654.3 1545152.4 516450.4 911790.1 644414.2 0 1025623.2 24263.5 1086614 407544 452795.7 134142.4 0 1293174.1 66279 984062.9 928948.5 499907.3 789827.3 1275910.5 745494.3 1333814.9 1369753.3 217765.7 225.1495_68.3 - - - - - 225.1495 68.3 4 225.177_183.9 0 0 0 0 0 1036840.9 760880.6 423645.6 653401 876052.1 706330.5 0 0 0 0 0 77920.5 0 0 552474.9 0 647439.8 0 0 484874.2 0 0 0 913590.8 0 0 752255.2 1298430.6 834069.3 0 1235394.8 643543.8 0 0 178238.6 0 357664.6 1861854.9 820055.7 724874.4 0 0 1148934.2 0 0 0 0 0 0 0 0 0 785362.3 0 0 0 873678.9 0 32829.2 0 1365820.3 0 455585 706614.3 498157.1 0 1371742.3 0 0 0 0 0 0 0 1038559.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134488.2 0 0 0 0 0 0 0 1039761.3 0 805308.3 0 803821.5 933368 0 0 150575.2 0 428594.9 0 1113855.9 0 0 1175840.2 0 813807 0 0 1253463.5 0 0 0 0 0 0 1007935.7 1115320.7 0 0 0 0 0 0 0 1058780.8 225573.6 0 0 883842.5 0 0 0 0 0 0 0 212724.9 0 0 0 0 0 167765.8 692406.5 0 0 0 0 0 0 1402709.9 0 0 0 0 691516.6 0 0 0 0 469507.5 0 443849.5 0 799022.1 0 0 1187370.2 0 0 1269072.4 0 0 0 0 0 1185463.8 0 0 0 0 0 0 0 0 0 1281099.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 606482.9 0 0 0 606923.3 0 0 271520.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.177_183.9 C03313 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol M-2H Unique InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N 225.177 183.9 4 225.186_200.9 76582587.1 57699217.4 67119912.2 74367263.7 110440071.9 99553276.1 61280141.8 49565121.7 76495557.1 282641377.9 167065114.5 60345213.1 106246419.7 53405692.1 96018369 95650030 82272676.1 175937777.5 159271660.5 297669514.6 493165887.4 107417127.7 62032557.9 57801560.6 171286403.8 83153330.7 81437140.8 124698026 115309581.1 203775296.6 104864630.1 87885593.6 285074470.8 131765492.2 54337063.1 134025276.7 138335328.1 152635057.3 42513504.2 153832822.1 26230374.5 97685092.5 310757116.2 173527393.5 143862486.2 63722237.8 175621271 72643583.1 75719343.9 78659797 70610292.6 56192358.8 91579147.6 91045593.1 82485085.2 87701165.3 245999987.1 226351958.6 64186373.4 131605230.2 189442348.9 196199155.4 74591327.5 83949647.6 149851743.2 236898366.3 39497572.1 58123394.4 151672244.3 190580563.2 196300372 363944657.2 62941816.1 241846575.3 82214406.4 84319843.3 33864765.2 52350654.2 140934377.8 238838469 101064723.5 114352466.5 135532708 66896981.4 61834377.2 24716107.7 107050568.5 30916320.8 142585048.9 94302704.9 54204166.8 83845779 135560711.2 82676445.7 117328238.2 105943342.1 431703953.3 79605678.6 76361174.8 52204135.1 54008089.8 75744289.4 74052534.3 51670725.7 338370533.3 72627007.4 148252067.2 151817988 319540082.3 254780285.5 51541426.8 91166877.5 146209898.4 59325435.6 283131572.4 73076105.3 292702573.3 66270225.1 147393915.3 114877051.5 14277359.5 164358510.8 178425176.9 79385859.1 231940030.9 215413286 64000474.5 109522814.5 80612594.6 87645459.7 42723141.1 320617376.3 216966827 155624552 101299795.4 72426399.2 79599723.5 45684108.8 103217000.7 173850701.3 76495533.2 172167759 24731613 21115360.8 160696743.4 155087836.7 95782220 95646098.1 59817224.8 60629160.3 85869669.6 76392010.7 41926966.6 28827708.7 150125689.4 70758223.4 160711897.1 83082269.1 88684758.4 346861965.4 70066393.1 68088081.7 113388446.3 285535517.5 120004482.6 175522800.3 234732585.3 266953019.3 156300931 108101124.9 116241421.6 54899931.9 43864641.3 85327954.4 80480568.8 27383513.5 307702478.8 109877903.4 228457214.6 104334369.8 320885065.6 49455511.9 89665358.6 125209563.1 175327833.8 123766363.3 83388877.5 62915399.1 27470887.7 205469731.3 6968022.7 71678181 130479156.7 212050468.9 233222351.1 49403168.2 110102382.3 74672631.7 54708841.1 54122761.7 71989264.4 75031251.8 170625971.5 205174404 57857888.5 91333482.1 143475409.1 62039163 47103845.7 191159981 118317230.8 161065319 159866074.8 112747234.1 140566799.2 64115874.7 402929658.9 72867056.5 106371486.1 156586309 249157953.6 153588371.1 65009608 67451832.1 236887901.9 118417303.3 82692667.7 48892510.6 255334102.9 35336104.4 185292176.9 77895352.7 88980123.2 201023671.2 79846632.5 134972351 1755273.8 117956583.8 189557926.5 166196658.1 20565530.6 355816665.9 51562963.9 68747879 72006634.3 44897060 69427490.6 225.186_200.9 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M-H Unique YWWVWXASSLXJHU-WAYWQWQTSA-N 225.186 200.9 2 225.2224_170.5 0 0 0 0 312688.9 0 0 601564.5 0 0 0 0 0 0 0 0 293834.8 0 0 0 0 0 0 0 0 0 0 1605634.6 0 0 0 597091.8 0 0 272370.3 0 0 0 0 286658.4 272354 0 0 0 0 0 0 0 0 0 0 732774.3 892130.2 992522.2 0 0 0 0 223336 0 0 0 0 323465.5 0 0 0 300986 0 0 260969.6 1561964.5 0 0 518467.7 556838.5 0 0 0 0 0 224733.5 291813.8 0 0 0 0 0 0 590615.7 339407.8 0 1387812.6 0 255262.2 0 0 0 0 322730.6 0 0 0 0 0 0 0 0 0 0 0 645131.5 212592.8 354287.7 706586 272040.3 0 487470.1 0 0 328140.2 0 0 487481.4 0 0 493138.7 0 0 381378.9 291500.1 0 0 0 0 489434.3 578386.3 631320.9 0 0 0 0 502265.2 0 0 676590.5 0 0 598348.4 0 0 0 549869.1 0 0 317656.2 0 0 1022543.2 415346.7 0 0 0 0 0 513203.6 0 0 0 503405.4 0 0 394374.3 0 0 147879.7 0 497812 0 0 0 0 0 0 653970.8 0 0 323490.7 392580.4 0 416297.4 603333.1 0 0 0 592110.5 617743.6 557841.5 571904.5 424202.4 420553.2 403995.4 0 579026.4 0 404178.6 0 0 309814.2 308682 0 0 0 0 514440.1 466916.9 0 0 400498 0 416138.3 0 0 464727.2 529346 0 0 437334.6 0 414242 0 2246952.3 393355.6 0 613914.3 389666.1 0 0 421482.1 273979.2 661394.4 0 422642.2 398147.5 0 378462.4 0 225.2224_170.5 C01948 Pentadecanal M-H Unique InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N 225.2224 170.5 3 225.2479_202.9 0 0 0 0 675242.1 0 0 179956.6 0 2440151 0 0 599034.9 0 0 0 430959.6 946346.8 972885.6 2374133.4 3463676.7 752053.4 0 0 1098330.7 0 0 663324.4 847859.3 1513658.3 0 420450.3 1729138.3 702585.9 0 0 1396086.2 0 0 1127668.2 0 609526.7 0 0 967782.4 0 0 0 0 0 0 0 623744.3 577604.3 0 0 0 0 0 0 0 0 0 639434.6 0 1498516.4 0 393106.5 1067707.3 1464201.8 1418031.8 2647257.9 0 0 596287.6 0 0 0 1012491.4 1476757.5 0 828321.1 875190.1 373151.5 0 0 0 0 0 691598.8 0 0 927537.2 0 913713.3 660110.7 3403392.7 0 0 358442.6 0 0 0 0 3000680.5 0 952479 1180761.8 2502282.2 1824439.5 0 574259.2 1148070.7 261591.9 2487725.1 321016.8 2392189.3 456012.7 879875.7 583123.1 0 1326158.2 0 482102.6 0 0 0 0 0 479141 0 0 1514115.9 728961.5 0 677267 425094.7 0 628201.5 0 0 1624948.1 0 0 1050962.7 1261448.6 0 0 338111.7 0 0 0 222861.5 0 0 409660.4 1060638.1 0 593431.5 2886377.5 0 0 0 0 774785.5 0 1501789.7 0 0 573410.6 674017.2 0 0 0 0 0 2312861.4 628458 1781168.9 0 2303538.4 0 0 635928.1 1126326 0 0 304481 0 1477933.7 0 0 0 1529932.2 0 226121.4 723977.7 0 0 409480.9 639121.7 526858.9 0 1294582.7 0 623542.4 1369685.8 0 0 1849266.6 897155.3 0 0 0 1256210.6 611833.6 0 0 766209.7 0 2328738.7 0 0 547797 1928961.9 0 0 402019.9 0 221409.3 0 509217.2 935703.7 1582639.5 0 1140578.2 0 0 1774788.1 1525953 0 2982921.5 372837.3 0 0 364715.8 0 225.2479_202.9 - - - - - 225.2479 202.9 4 225.5613_35.4 1895046.9 6293637.3 2909530 1728817.5 1191530.8 1146375.5 939795.9 553674 2350298.8 2156098.3 1433676 1419734.3 1202546.8 1616183.7 718941.9 1549007.2 2098373.5 1448164.7 3469322.6 1315557.5 608042.7 3228007.4 539502.3 1499085 1541478.5 2978281 5681518.9 3331783.4 4163748.9 1036110.3 3077700.4 1362326.1 1246937 680854.1 1499984 914402.6 1309951.1 1895547.7 1889323.1 979329.2 2003333.1 1477021.9 1073463.4 1447696.3 1647973.2 2405073.3 1493584.3 1494378 1219707.6 2558000.3 6031248 4545200.9 5817834.2 5715765.9 1590236 1585998.8 1271417 1353038.7 1448743.7 1412129.6 1203891.4 1152838.9 1514797 1685693.2 1435987.7 1757577.3 1375059.6 1314461.8 1230051.8 1828425.3 1019064 1065547.9 1344828.8 1624192.3 6337118.3 4390964.6 1743555.3 1282027.2 2034877 1510129.8 1995307 2344377.4 1388127 1598427.2 1016043.6 1106474.6 1139506.7 1226096.4 1290192 1247013.9 1367669.9 2280100.6 904743.5 1278706.5 1187102.5 1920279.7 958525.4 4467735.2 3350386 4015612.7 4738634.1 6288884.1 5137432.2 1178451.6 2429619.9 2688641.4 1267337.9 1413051.7 1584920.7 2116597.9 954874 4187341.9 714841.6 1323064.1 2244014.8 1034210.4 708519 816347 1156823.5 1865790 1033291.5 2962691.7 1317411.8 4736972.2 1129720.2 668124 1859595.3 1085600.3 1990472.7 1688263.3 1035252.8 1746052.5 1371237.8 4188200.1 705026.7 1409845.3 1087245.8 926554.6 908815.2 1229085 2761241 1020896.8 1098686.9 1572825 2462768.5 1138814.5 2701027.5 2868396.1 2623677.3 1988138.8 2009111.1 2017818.6 6389768.6 1620734.1 2098380.4 778955.8 813998.5 3751120.7 3760654.9 987837.5 1817835.8 1579759.5 1597339.7 1294540.8 1831291.7 908896.6 1727755.3 1522939.5 995293.5 1116819.8 789916.2 1187547.6 1436062.3 3492514.9 2727248.6 1158098.7 1862456.1 1440314.6 1196690 2058206.6 1086393.3 925519.9 1745902 915876.9 2257891.4 1107792.1 2363439.7 1514036 915141.9 748982 1271535.8 947035.5 6049002.6 2204978.8 3034150.1 1933735.4 2522768.5 2162917.4 5805286 4387707.7 4826110.1 6038765 1195675.8 2027625.7 1036658.2 704271.5 1223241.1 1464448.3 636745.8 3467880.3 1359612.5 1629777.4 1665934.4 1426493.4 943910.8 1254632.7 1072748.8 2819816.3 726825.3 1077522.8 1921000.6 1171319.1 4539622.1 4438654.4 1596056.2 1655033.2 2016894.1 1921585.8 1125861.6 638248.1 2986891.5 714609.4 1223491.8 487879.3 671948.6 1239168 1216285.5 1667386.7 3729312.9 1149563.4 1350752.8 1645551 1368057.7 3889375.1 2674938.9 3624703.8 2314926.3 225.5613_35.4 - - - - - 225.5613 35.4 4 225.5713_35.5 2237413.5 5241752.4 4004731.4 4850423.9 1752983.9 1033791.6 0 671306.1 3561075.2 3694823.9 1859120.6 1441394.6 912360.2 1472926.6 609000.4 1587317.5 2787242.5 1379577.1 5240571 1013307.3 692519.6 1820029.1 0 1245208.3 464100.8 6379215.7 5500863.4 4861907.9 1760103.8 1909258.4 3349010.1 607556.8 0 608138.3 1550511.7 0 1147779 0 3598064.9 1082520.7 2711820.3 1873634.1 3387644.6 741649.3 3615241.8 1030904 1206018.7 2970199.7 3022764.3 2433913 4574172.9 5279787.6 7279559.5 5901232.1 2493551.6 1393935.9 1375543.5 1242842.7 1494257 1642125.1 1687890.2 1209167.9 2659557.4 2225755 1418398.5 1940002.4 1080502.3 1063774.1 1400178 1274691.8 1363234.5 0 3250909.5 1388262.7 5933396.5 5423079.8 1168725.2 2635474.3 3505537.8 962867.2 2663739.3 2564497 1607524.7 1201874.6 2568513.4 1200376 2600229.6 1191454.2 1840380.8 1007751.5 913677.2 2705188.9 1694979.6 1222876.3 867631.9 3385666.8 1516398.6 5602732.7 4854408.3 2519423.3 1056511.2 6105188.6 5624659.9 1240933.5 3360334.5 3187146.5 1919075.1 1441485 4143257.7 1690560.8 5180341.9 4431194.5 5728245.7 1891835.4 1420230.2 1077223.7 1266390.7 787018.5 1368183.9 1281893.7 2448515.2 737823.3 2118167.4 5787613.1 903258.5 746220.4 2916268.8 1582386.9 1603352.3 1294705.5 1256742 2034722.2 1933610.2 4830190.8 1311412.1 1986476 1755839.3 0 1198628.3 0 2234331.2 1101705.7 2290837.8 1382006.7 2177646.4 1141542.8 3783284.4 1530293.5 4265369.1 2996564 3112057.8 1786445.9 8610414.2 2115829.6 1036946 1285319.7 1238527.5 4449295 4539573.4 1185480 2029657.5 1384118.7 2030052.1 1498957.5 2570709.8 1279104.6 1075223.9 0 1393888.3 1436758.7 1500028.5 3339996.3 1865529.2 3188345.5 1705929.8 1276282.7 2167886.2 2166962.5 1825012 1499322.2 1152615.7 1136953.5 1846840.2 1240261 3974242.9 1331745.1 2718916.9 3242387.4 1944669.2 2073064.5 1334747.4 1420986.6 8698195.3 3706282.4 3510295.8 1487538.5 2388354.9 1688583 3551830.6 4626964 4997440.9 6588699.8 802982.1 1106005.2 990957.2 1241187.7 1174013.9 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226.0177_33.2 7072248.9 3526495.7 6752842.8 5808569.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20705013.3 0 6703529.2 5897898.3 0 0 0 0 0 0 0 0 0 19186455.6 0 11555470.5 0 0 0 0 0 0 0 0 9912402.6 5933654.6 5603757.3 3045623.7 2288989.4 6105884.8 4672813.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18148697.1 1021232.9 0 5697090.3 7056724.9 14906241.6 2968637.4 0 0 0 0 0 843832.6 0 0 0 0 0 0 13450670.7 0 7513560 0 437134 0 0 9193054.1 8759438.1 3311140.4 5195454.2 7737443.1 9018374.4 1996199.9 0 0 2576860.2 20673987.6 4620317.9 0 0 0 0 0 0 2636256.3 1651725.9 3002138.6 21750316 2812360.4 0 1812149.2 0 9204852 6852745.9 0 0 0 0 0 0 0 0 0 0 0 3011868 11019107.2 2979931.4 4666895.7 0 2179619.5 0 0 0 0 9850691.6 11075069.7 4240789.4 5454641 6988980.4 9114111 0 0 8534529.3 3873443.9 0 0 0 0 0 3795572.6 0 4092117.6 0 0 4349284.9 2384820.5 2802839.4 0 3557262.3 0 0 7667607.5 8201129.4 25041125.1 0 0 2476007.3 0 2989816.8 0 2258062.9 23604607.1 0 0 0 0 2600330.4 3881026.2 3399543.3 0 0 0 0 0 11224443.6 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41185581 22908712.5 37131789.7 38049073.4 39182518.7 38484454.6 27086362.1 23689112.1 51854360 23204481.6 21925369 20607100.1 20067240.7 22588689 26914447.7 18885957.6 20564424.1 28685552.5 39025086.9 24762655.1 25547721.7 23516653.6 53790788.7 21669088.5 42605544.9 38872334.9 31611788.4 22519697.6 34349745.1 21740168.6 30694773 41440854.4 18737264.9 22062397.9 34844882.5 22001772.8 35667881.9 21328572.5 17685728.3 18236558.1 7073139.7 10971737.6 19304824.1 19002452.6 38571549.5 21728038.3 35061980.3 25666264.9 19620831.8 23411098.8 26174210.4 38806664 33402070.6 26132811.2 28556535.5 25862614.4 29369066.9 22188056 42914603.6 31774408.2 23836057.8 34967095.9 25806880.3 20378535.6 21045381.4 23158697.5 21572309.5 14648745.4 34304261.7 47554002.5 40011807.3 35530143.3 20248154.4 20376448.9 17538193.5 22382536.8 41296002.5 44286285.8 10919970.5 35369276.2 35548918.2 41678556 20108315.8 37979871.1 32013863.3 27070976.4 44701946.6 24763929 27596080.4 12840824.8 8103302.4 20187661.8 14464381.2 40454703.8 36420742.1 26066764.6 32319662 22879188.1 41736117.4 24288337.4 21496196.6 22369809.8 23608007.3 33997684.4 22927258.9 20693848.2 16046147.1 22375418.3 20935247.9 37532849 50303115.8 44198366.6 26494464 39005892.6 23920222.7 16344311.3 38990643.3 22295217.9 37136996.8 23253870.3 30330846.3 23257398 24640269.8 29912126.2 29649421.9 34396591.5 22048792 44396843 19210855.7 48477734.7 23746628.4 26227467.2 36588964.4 23447972.8 22038712.4 22802709.5 42330675.4 21845607.9 13476885.8 9772734.6 8975885.8 19660290 19782123.5 23048388 43292959.1 43004552.5 34571292 43306093.4 39298104 43316269.1 23833153.8 28638694 39310176.8 18403238.8 38522636.2 26292015.5 45808296.1 25872398.4 38080526.8 22962238.1 29209988.4 25262833.6 27839720.7 19814379.4 19847677.4 28860852.5 28638442.5 39865160.8 41758378 41462425.5 26419265.7 27087433.3 16532676.5 27070963.2 25980683.2 8432339.1 22241879.1 19845540.4 42410712.1 21068489.7 21955057.6 26142665.1 24380434 30471924.6 17770156.8 17816963.2 9100242.6 16695654.9 226.065_24.1 C16365 5-Acetylamino-6-formylamino-3-methyluracil;AFMU M_[-0] Unique NA 226.065 24.1 2 226.1894_202.9 11336208.2 8383185.5 10004552.2 9970656.8 15894818.6 15874868.1 8837215.5 7729761.5 12982603.2 42970906.6 23459705.8 9087156.8 14790022.4 7111699.1 13111711.9 13347281.8 11491617.5 25440304.1 22960295.9 42452381.5 71421284.2 18332044.7 8873550.2 9258385.5 24217949.1 11698741.8 11680193.6 17332497.1 19467845.8 30028500.6 15071613.6 13222425.7 41121659.8 18745836.7 8025403.7 19076964.5 20687648.8 21470744.8 6945773.6 23307383.5 3287243.2 14496592.9 43734785.8 24523657.1 22548858.6 8936599 24171110 11117355.5 10807727.4 10804073.4 9482000 8693071.6 13364612.6 13069270.7 14987442.2 13788849.6 36885410.2 32988924.3 9959195.8 19234477.4 27891387.2 28270290.4 10537067.8 12844289.4 21619388.5 34822550.3 5928292.9 8604190.2 22580325.6 28246854.7 27168049.8 52527793.5 9441338.9 34180562 11199966.9 11787690.4 4784049.4 6857930.7 19923600.9 33732180.6 15176721.4 16102124.9 19385263.9 9572345.1 8648253.2 3771949.2 14831349.8 4289015 19659764.2 11945476.2 7906962.2 12034052.3 19959050.6 12663578.7 17402455.6 15356757.5 61764138.8 11199091.2 10379189.2 7287309.2 7861722.7 10969781 10452119.2 7434269 48343982.7 10064887.2 21766555.6 21020993.8 45258929.1 37842787.8 7399850.5 13724762.5 22265125.9 8504072.2 40374926.8 9374114.6 43837602.2 9518732.8 21258293.9 16102198.3 2063066.1 22957586.3 26085700.4 11303361.1 30494681.1 30151707.4 9769121.5 16286263.7 11542068 12739170.7 6109139.9 48188015.3 30327011.7 22156251.1 15080844.7 10957787.1 11756087.9 7099617.9 15691765.1 25234637 11645099.5 23345808.5 3697431.4 3282279.2 23677221.8 21104643.4 14259434.7 13498616.6 8726789.7 8815451.2 12262878.7 11131828.2 6228844.1 4673618.6 23274832.4 10852052.3 22895962.2 12594406.1 13763964.3 51319152.5 9725932.8 10179379.6 17160724.5 36934558.1 17780085 22488952.2 35151102.3 41395692.6 21248167.7 14867378.1 17013588.3 7784511.3 6164762.6 12442455.8 11292597.4 4424745.4 45644242.1 16399727.7 29630837.1 15807510.5 44951836.9 6842222.8 15058872.1 19115715.4 25089304 17239951.9 12459551.2 9717421.9 4288325.1 30112360.1 1212417 10110111.6 19312631.5 28433082.5 35050158.4 6801833.2 15439196.2 10150625 7808009.1 7457280.1 11235420.7 10014213.1 23479268.9 28354697.3 10010277 11703232.8 22978243.3 9284549 7865085 29007897 16536013.2 24106213.6 24000214.1 16742035.5 19574553.2 10966953.9 59478043.3 9564340.3 11617603.7 22834616.7 33169465.8 22912738.7 9395739 9634435.8 33801255.2 18597815.8 10635301.9 7557251.1 38022019.9 4304363 25739664.4 11250535.7 12720026.8 26439981.2 11292405.5 19639590.3 162835.9 16899670.7 28139265.7 25100068.9 2900335.2 50161856.9 8405444.6 11092385.4 9849771.2 7445719.4 12274590.2 226.1894_202.9 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M_[-0] Unique YWWVWXASSLXJHU-WAYWQWQTSA-N 226.1894 202.9 2 226.8163_28.7 19225612.7 28637766.2 27623786.1 29117636 17408519.6 16305512.5 18980790.3 18315443.2 19642223.4 18509761.7 20179504.2 16684241.6 15067477.7 16732522.6 17878326.5 16589461.5 17546587.1 18849535.3 18930654.9 18248617.5 18787268.5 18155767.9 20566855.5 17739476.7 18689050.9 29211724.5 28564982.9 30892313.8 15695957.4 19082812.4 18225709.7 19205096.2 20775797.3 17618055.7 18916080.6 16884420.9 19487535.6 18572818.7 18976755.8 17929699.6 12306740.6 17662883.8 18637938.9 16938064.5 14359590.2 18267057.7 16110209.8 18433241.6 32506724.1 30083739.4 28217089.7 27043398.9 16083010.1 14028349.1 17445281.7 20163273.1 17118871.9 18794169.1 15021536.5 18769299.4 21035972.2 20520347.9 24940599.2 17640024.5 17218991 17588604.6 20347324 20795454.9 14288832.9 17405513.8 19598480.6 25854714.5 19464797.4 17371424.8 17995482.6 22169824.3 17071375.6 19008537.2 20384249.3 17998046.6 18614827.5 16014804.4 16928211 19157041.5 17563161.4 19064679.3 19865171.7 14760483.3 18419861.8 29429302.2 17728900.9 17689502.8 36308674.7 15683291.1 18875094.7 17452534.9 23358760 32649764.7 23397295.9 27278641.4 28662586.4 22875196.2 26062190.5 17558693.1 17187220.3 16573609.5 17111739.3 20188384.1 19068019.9 16033088.6 17589517.8 16556340.9 17618849.4 19825102.9 16346112.6 16121203.5 20278961.7 18073141.1 18639315.2 19410203.2 17370171.8 19728818.9 18655824.9 32236706.3 16576070 19540363 17776448 18231260.5 16119924.8 18229896.8 18884194 21711300.3 20501703.4 19304404.7 19451093.5 19250863.4 15596137 0 17784957.4 16509990.6 18318388.1 13177498.6 19296482.3 17263527.4 20614679.3 20152456.3 30574338.4 34898963.4 32547084.7 28416405.7 32347320 28613231.1 21838408.2 15485319.2 23589687.2 16706225.9 18701984.7 18405092.4 23922056.1 15747775.1 17345999.7 18820900.7 19784479.2 19025114.6 20799570 19315984.3 18110518.5 17290748.2 17869889.1 15922546.2 14994822.4 16915029.7 18005517.5 25750241.5 26808455.4 17804618.4 17272494.3 14876923.9 17178703.5 18076723.5 19746200.1 16602700.9 16270245.6 18808507.8 19094698 18362092 17426133.8 20278991.7 17482517.1 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437150.3 591379.6 0 0 272830.3 687047 560795.6 831885.5 302374.3 401738.9 857229 319368.3 381528.2 516800.2 414308.4 79715.8 774731.1 1228948.4 748113 640050.6 1996441.4 619183.6 963151.7 699020.9 1049101.3 147270.7 283127.9 361936.6 301657.1 142875.5 0 445250.2 443117.4 206959.6 891787.8 988059.1 1367255.1 797305.4 737376.1 596375 913444.1 1279089.5 965394.2 775691.1 487531 321946.5 1000022.4 339851.9 634073.4 1026045.3 972406.6 245637.5 422371 747963.1 805890.2 699518 301473.7 844864.4 923741.8 929858.6 916668.5 345869.9 736808.5 423430.3 413047.2 0 849902.2 887710.5 472469.1 372743.4 454475.2 557285.4 1105054.6 1081574.3 553521 491289.8 253254.6 878046.8 383991 548568.7 751813 524528 1652042.8 788204.1 947168.9 474541 1249168.8 1191731.7 498940.9 546229.6 1101101.7 1008765.3 1045619.1 0 665664 832858.2 843161.2 350693.7 728479.6 560520.9 1048951 520125.1 702344.2 101381.6 550995.2 800968.1 402105.2 572600.3 620194.5 0 500683.6 581663.3 893393.6 659657.5 409924.6 640447.8 605957.7 893037.2 170692.8 730043.3 75332.7 814234.9 270848.6 191118.9 967121.3 720905.7 859411.7 677916.1 3980376 593135.2 641324.8 633933.3 661578.6 563054.2 706059.1 477185 513013.7 561218.6 562063.9 568135 581904.2 510802.1 590525.5 483964 596478.9 574233.2 562390.2 626643.3 547906.6 551287.3 495443.7 515753.2 560101.3 581332.7 532891.1 566744.3 590336 601438.8 585596.8 957237.8 563041.9 531434.8 0 587655.7 490451.5 537015.3 543360.8 646912.6 636708.9 544902 488172.4 580154.9 519992.1 715975.4 453910.5 226.8922_74.1 - - - - - 226.8922 74.1 4 226.9109_55 853534.8 1187445.4 856409.5 771945.8 829968.5 1048460.5 781701.5 884922.1 760883.4 752606.5 812720.5 655115.6 710060.2 649890.9 705509.6 620041.6 870017.5 878897.5 728529.4 671856.7 631374.6 867112.6 732423 837440.4 876562.8 684735.6 781995.6 1622591.3 972302.4 896621.8 741794.2 763132.2 1015314.4 396492.5 400331.6 957849 771243.8 971814.3 789627.7 622017.9 432898.1 569324 665229 667229.2 627741.7 838169.6 780132.8 711802 1001464.1 1192944.6 1036046.1 1202546.7 548896.9 786785.2 651798 898675.4 823142.3 824961.9 544989.1 839013.6 910836.5 851937 1053708.2 676831.1 1000017.9 1064937.5 835827.6 830014.4 509175.3 1118578.3 949016.7 695853.1 637362.1 641999.1 766840.4 920707.9 711470.7 709994 672244 690198.5 711431.7 765360.2 862212.6 619859.3 839906.9 664797.8 353560.6 724028.2 478469.7 1141568.9 696105.6 565884.5 1436538 638458.6 803691.6 754396.3 856740.1 807553.8 981668.3 1203033.1 994672.8 1111770.2 929602.7 798580.2 672166.1 696273.3 571253.2 800314.7 1020540.3 826783 639121.2 813265.1 859489.8 836796.9 833801.9 722734.7 665927.6 748431.9 740814.5 528781.4 692467 1008804.3 839037.9 957810.9 734351 699671.4 780484.6 763042.8 694438.5 785945.6 603367.8 749062.4 762738.4 728339.1 556845.2 745710.4 781691.1 281283.8 759404.7 754781.6 745423.6 681240.4 613554.3 674553.7 831075.9 737878.2 1393361.4 1251610.3 1541769.9 1288776.1 1285224.4 1087536.8 725840.4 684357.5 765205.7 653583.9 794194.7 629122.9 821582.9 902313.7 572973.7 598143.2 682053.4 749403.2 708060.7 521406.3 775015.1 660105.4 715470 722501.7 697346.5 638497.3 769056 1125440.7 1173900.9 717322.8 746617.5 766829.3 729468.1 850774.5 877632.5 773898.4 783922.8 718786.4 757401.3 750035.8 800007.6 707682.4 656578.7 642030.2 667178.2 765832.4 501815 737864.7 724939.8 748611.5 1578129.5 1144699.7 1137269.7 1184350.5 1051097.8 964473.6 822949.6 776587.1 762801.8 841224 654020.6 813529.1 519812.8 653857.1 796260.3 698114.1 973432 789026.6 846974.1 747525.1 803618.9 543749.6 801822.2 797317.7 637799.6 739558.2 874330.9 829878.7 722242.1 727804.6 666832.7 695707.9 692979.6 758725.7 491497.8 1419919 601756.7 807898.3 0 693770 739038 673829.5 543295.4 761416.6 798051.9 696797.9 587121.9 1141328.3 1168529.5 1544841.8 739427.2 226.9109_55 - - - - - 226.9109 55 4 226.9672_23.2 2621526 4053830.4 3828024.4 3858560.2 2992828.4 1653415.8 2410763.6 1829621 1437033.1 1796591.3 4780454.4 3916502.4 2040233.9 2690431.9 2857059 8113246.4 4677094.7 1466034.1 5487201.1 3024596.5 3355601.7 4146121.6 1640080.9 2807734.4 1926379.5 3995026 4463370.1 1944653.1 3044999.1 4089971.9 2571422.7 1782220.4 1422594.4 7459187.1 1657834.2 4954067.5 2133117.1 2246429.8 868524.8 2422719.5 2606429.2 5316530.2 2354399.2 1990457 2598789.2 4865293.7 1158749.4 1865466.9 3194734.9 1545932.8 4167777.7 6209150.5 6471672 6261639.2 2686813.5 2667933.4 4000618.8 2922923.3 2028333.3 2493766.9 2820137 3088125.7 3181704.2 2292182.7 4172566.4 4755397.3 2213933.8 1963593.5 2141535.8 2997937.9 3519839.5 2038500.8 2850685.2 2326595.3 5576320.1 4808405.4 3022698.8 3096089.6 1798366.1 3189927.7 2808522.3 2213339.4 4775257 706145.8 5475738.8 2561937.6 2301074.5 2716214.5 0 2345352.7 2807099.1 0 123580.7 1781396.8 1835229 2198408.3 2261653 4324244.8 4692428.7 4868669.6 6685071.1 5982134.3 5774401.2 2711915.7 2444120.5 1984046 2950847.8 1221500 1098579.7 2697128.8 0 0 2488035.2 2545825.5 2808947.9 2921713.3 3783144.1 4050828.6 3903046.8 2426701.2 4394514 2095796.4 2011154.8 5037989.6 2369026.7 0 1617745.3 3751747.1 2937935.5 3829570.8 1175620.8 2678754.4 3564258.2 3493768 1596777.6 2671481.4 2981937.3 3341092.6 3698592.1 3830715.5 1400543.6 2425699.6 3982073.1 2854849.2 0 1998069.4 2929682.1 3674780.3 5540241.9 4440879.6 3529578.2 2985044.3 803288.8 1888747 2956438.9 1317615.5 1549615.8 3532578.3 1237689.9 1331210.5 4187959.3 2093197.7 692846.2 3380941.9 3494125.5 3167901.1 2718141.5 1701911.1 2722054.7 3415913.1 4468932.9 2771147.9 3647014.2 4977037.4 1435492.1 3012659.8 4093958.2 3510807.4 4466703.1 6008630.7 2371444.4 4071573.1 2357680.1 3359149.1 4059962.6 1927559.8 5203552.2 904991.5 3674534.8 1240840.8 803930.5 3475609.4 868925 2205318.9 1708572 3716038.9 2607502.1 2231315 7565682.5 5670973.4 5206275.7 4912924.3 3028508.7 694174.6 2825442.8 3719024.3 1417491.4 1890245.5 3617554 2676796.8 2162882.6 2884016.1 1528858.4 3164284.2 3497584.3 4123892.8 3421112.3 4350566.6 2190100.3 4187586.9 1505798.5 729954.3 6169492.7 5741830.9 1228525.6 2477676.7 3280692.6 1772445.9 2625296.8 1781146.7 2347213.8 811488.5 3612090.9 4782306.6 1152402.4 1809386.3 2895117.8 3631462.4 1298824 2704736.3 1719793.6 1197007.9 1524806.5 4555496.2 4351425 5894560.4 1400437.8 226.9672_23.2 C03753;C13793 2-Chloro-14-naphthoquinone;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid M+Cl;M+Na-2H Multiple NA;NA 226.9672 23.2 4;4 226.9768_23.6 2128854.5 1862907.8 1381027.5 1463059.2 5382447.4 3347350.6 1042584.4 4710355.3 1274354.7 6397932.6 1235797.1 4647582.6 4840901.8 4749146.8 3138052.9 1909049.5 4334955.6 5148496.9 4206741 3998104.1 5205453.7 4980522.5 2284401 2661306.2 1396173.6 1870968.3 1304025.5 4141744.4 6627465.1 2614814.8 4647146.4 5692684.3 3230074.9 4788252 4927979 1312531.5 3178758.3 1986461 3722152 5123101.7 1538030.3 4317759.6 2243394.5 2230005.9 5521877 2847486.4 1448538.4 2793730.7 1106742.6 1170916.2 1389063.3 1888598.2 1943035.7 2170563.8 4606941.6 4364402.4 2935810.5 3946387.2 3730978.5 4960135.2 5001891.8 5267644.3 4579312 3686784.3 5147080.4 3992506.8 3654153.3 4582294.4 5248390 5688526.7 4644702 3642299.4 3545670.6 3441468.8 1182895.2 2038463 1965120 4849027.2 4937561.3 3644240.4 4884306.8 1593494.4 5409056.2 39617 1766798.1 2914283.1 3442074.4 4570240.3 4618291.6 2242323.3 469997.5 3985493.8 298236.7 0 1084003.8 4610614.8 4093622.5 810335.5 867984.7 2474325.2 839939.8 910115 166298.5 4237833.9 4501657.5 3243401.7 3660878.4 3957485.7 1366359.2 5815831.8 5033320 2547406.4 5390912.6 5205719.4 4854987.5 5521644.1 3640577.8 4934657.9 1447520.3 3294476.1 3457495.1 4558143.4 4678515.6 584017.4 3693392.4 3143777.9 4891865.5 3476441.7 3954388.3 3725130.7 1740751.5 2874410.6 4323403.7 3739072.4 0 3077943.2 2686653.9 861475.8 3563393.5 839633.2 5027872.1 3654754.7 3192044.5 3180976.3 5235530.3 5132962 1668198.6 1606885.9 3393590.8 1644291 1728125.3 1670283 5115833.9 1871664.7 2108420.6 800202.6 1076688 5104607.8 4960633.4 2671081.8 4105448.7 5347587.5 1969719.5 2324255.2 3363468.2 6469215.1 2321775.8 2259340.1 1039773.5 824528.6 2200402.2 2697151.7 3448263.7 1862830.5 860484.6 2417383.6 4631848.2 2269036 5742886.4 6054760.4 1863921.1 5121907.6 1850212.6 4505606.9 4844798.4 3622726.8 4400444.6 3372093.7 5609034.6 1630259.3 3879987 3248695.2 5671719.1 5723613.5 4021613.7 5022588.6 2242164.7 2676217.5 1942857.6 1903187.3 1289238.6 1658733.4 5216172.1 4212631.8 788755.7 4678196.2 3749776.4 2296374.8 4820719.9 1228353.5 2123388 1147565.1 4666041.8 2597647.1 3490394.6 2976601.4 4780130.2 6565305.9 4209749.6 2238739.9 4962951.8 4800072.5 2627985.5 2012914.1 4945872.9 4983849 3149058.2 3951413.3 3919228.4 5097605.8 7131060.1 4386400.8 3865674.1 2360475.6 0 2602455.7 4032390.1 4679640.7 1473906.2 2505689.7 2873320.2 1861197.9 5009448.7 702132.8 662057.3 1118552.9 765561.6 226.9768_23.6 C18665 Thiometon M-H2O-H Unique NA 226.9768 23.6 4 227.031_41.9 0 0 0 0 0 0 487285 1320120.8 0 0 1852379 0 0 0 0 0 0 1089558.2 0 1318453.3 184859.6 0 374849.6 0 442545.8 0 0 0 0 3313594.9 0 1321590.3 0 229959.5 0 0 0 557351.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438560.6 613589.8 0 0 0 0 1825851.8 437826.1 0 0 780842.5 0 797557.9 0 967489.6 0 0 0 671610.1 0 0 0 0 541635.9 360250.4 691576 0 0 400723.6 0 0 0 0 0 482754.7 689085.5 1097445.5 700245.4 794117.4 450201.1 621318.9 410915.9 1810436.7 4931265.9 0 0 0 0 79769.2 1150341.9 938711.2 0 202170.1 928246.8 249773.8 0 0 0 0 1808453.6 0 1319641.7 0 326661.5 381197.1 0 0 1908022.5 0 0 0 0 1618384.5 1218464.6 129094.3 0 1561555.9 0 0 0 3103258.1 0 0 353379 827533 861857 0 0 0 1189371.8 0 0 0 0 0 0 0 947967.8 0 0 0 523158.6 0 1827794.5 0 1911826.8 2524519.6 0 547049 0 0 0 0 1110294.8 371522.9 417941.2 0 0 0 0 0 24541.5 0 0 0 243156.6 0 553451.6 0 0 0 0 0 0 0 0 0 3037739.1 0 0 0 0 0 0 0 0 0 546520.5 321354.1 1623105 521091.7 0 147640.6 898529.7 1139815.9 0 0 0 0 0 0 1022362.9 497654 0 0 0 0 0 0 712241.1 0 0 0 0 798728 3203678.4 0 0 0 0 0 0 0 0 704348 0 0 0 0 0 0 0 227.031_41.9 C01107;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;(R)-4-Phosphopantoate M-H;M-H Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;NA 227.031 41.9 3;3 227.0386_37.9 1650230.1 2331162 3497381.1 2936217.9 0 0 16221933.2 646496.3 0 12118415.6 0 0 0 0 0 5499918.7 3759334.2 0 0 0 7526312.8 1976354.7 15421136.7 0 0 0 2488361.7 0 2048519.6 0 6524626 2318237.4 0 5964861.9 1914761.7 0 0 0 0 0 0 0 0 0 13608683.6 2177217 7383994.3 0 0 0 4768660.8 0 0 0 3812214.7 0 5524643.6 7044417 0 24375245 2339566.7 0 0 3409623.3 2128423.4 3514150.2 691341.3 1883087.5 0 0 0 0 933229.2 0 0 1801977.3 0 983811.6 0 430623.3 6646535.3 453461.7 13742816.2 0 3298255.7 823182.6 3597743.2 10820159.4 30998549.2 0 0 7451107.3 438180 0 0 0 0 0 0 1759985.7 1340814.7 1572846.2 1855887.1 0 0 0 0 0 0 2666816.1 14700385.1 2393820.2 17732743.8 22350 0 13731584.2 0 0 0 2948175.7 759463.5 0 0 2301354.3 0 0 2929380 0 0 1202529.8 0 8948117.3 12388411.5 4914586.2 0 7346605.7 0 0 2832027.6 0 14172635.4 21339272.9 1217706.9 5321648.6 18720714.9 0 2399821.7 2614335.5 1936180.2 1900472.8 922777 2407508.8 0 0 0 0 11364984.2 7010568.9 6207858.6 1351851.7 0 3141206.2 0 0 0 12179097.7 0 0 0 12045191.3 0 5083852.2 0 770887.6 1524677.6 0 0 1056028.7 27027057.4 0 0 3202688.4 0 0 0 16450271.5 2366325.2 8048808.8 21973225.4 0 1779084.4 11569631.8 0 0 814544.4 0 4796668.8 4976432.7 1628678 2565508.1 2453679.4 2516184.3 26260992.9 0 0 28856884.6 4225017.7 0 0 0 0 0 0 0 4120253.6 0 0 0 0 0 2884493.9 4362733.2 2481695.4 0 0 2410804.5 0 3744289.6 0 0 0 0 0 0 0 0 0 2887165.4 0 0 1983956 0 2575263 2468692.5 0 3027666.3 3096925 227.0386_37.9 - - - - - 227.0386 37.9 4 227.0413_271.5 65460961.9 67062324.1 49776152.4 61442562.9 63773747 65275946.4 64863214.5 65065326.9 64089331.7 46612438.4 62176249.7 61379442.7 27455765.7 63969436.8 65360444.5 64148844.4 56682943.8 64024111.8 52068136.7 48348353.3 28563859.4 64387634.1 63473182 65464094.1 55219048.5 54339313.5 60709226.6 51524508.8 55896604.3 54699055.3 56386844.1 64595397.2 34812159.8 36209816.4 62703340.6 58801726.9 47892338.8 34099717.7 66550881.3 23403973.8 65500815.4 24637960.1 43001304.4 46178829.6 36771992 67994145.4 58065349.2 67605600.7 50125301.8 63505875.9 66638005.9 40517728.6 31769737.6 62270061 64400138.2 67522019.6 41540557.7 44122273.2 46653596.8 66695728.8 65847330 48105079.8 52250565.9 68559018.6 54327581.1 43817158.9 71187274.4 66472575.6 27459126.2 32245986.4 46546259.2 50296797.9 68176289.9 58768560.3 58742511.4 62770599 69381240.1 68531477.9 50006961.1 58711102.6 58547895.9 49129617.3 58396749.4 60154563.7 69878004.9 69747767.9 64832720.7 69194531.5 67989802.3 39321573.7 67272864.1 65439845.9 46035034.2 35850862 24431593.3 48205571.7 42042135.6 62266851.2 42771934.5 59767601.3 61672388.4 58897124.7 58964250.6 48143401.6 23953816.1 54851914.5 46208263 54663422.3 26120449.4 55914882.4 65472660.4 65463531.4 56720486.2 55418388 32148675 65836316.2 44901490.6 63700654.3 50287296.7 64828885 68749582.4 57957886.2 40161731.1 53848770.4 30629692.4 48092215.8 41586434.1 62328023.9 32521749.7 52926877.4 68893655.6 46098880.4 64723745 63405315.5 67286819.4 65086647.3 39879587.1 35059569.6 57098600.7 55401683.6 67766242.2 65640703.5 69176874.8 69937783.8 66524327.6 29335560 63121043 63361336.8 65473190.1 62567991.3 57305499.1 61864689.4 41486757.8 53939910.2 20880873.1 66467439.5 64033115.7 65633493.4 65883088.2 63235923 65510308.9 51824298.2 65471275.6 46367164.6 63188131.7 62352871.6 32713472.4 65878992.8 65586379.1 31968363.4 53499218.4 51682906.1 68252493.7 63001999.2 62559989.6 64786122.9 65253961.9 66900058.3 55487512.1 26827407.5 43325680.5 50595028.9 51120922.6 56922777.1 65320944.1 66587767 64392264.7 68228180 54975273.5 41880617 21555807 67060799.9 44584353.5 55541115 50111075.8 43458384.3 60462997 39873702.3 68635830 57965202.9 56844151.7 58095753.8 59114961.3 27843245.6 63733842.4 61842959.1 61248466.4 66582998.1 67664615.8 45159525.3 66276413.8 53844155.6 28095428.1 51489904.5 48243807.8 46156118.2 41157364.7 28598175.4 65518932.6 66308650.4 50272409.7 63357479.1 59999950.5 41366523.8 66047645.7 48790483.9 61989327.5 67434140.9 20753701.7 48564871 32901355.8 49378391.7 66339804.2 45302586.8 66050724.7 50203066.5 48525197.9 62364078.4 67116705.7 68247410.5 69979533.2 66972619.1 69512505.8 65324569.9 66857002.6 52245210.2 70932884.5 227.0413_271.5 C19026 Chloromethiuron M-H Unique NA 227.0413 271.5 3 227.0659_24 3137244.6 1106417.3 3004319.5 2965183.4 6959211.1 3230516.4 7905036.8 7032080.5 3685479.7 2388303.9 8275618.4 7028824.6 4460956.7 5503550.8 8472012 6208089.2 4933240.1 3341331.6 2280181.6 3614043.1 4299373.5 6330374.3 8457086.5 7094491.1 2842694.8 3387710.4 3041053.2 5824332.4 5296054.1 2884524.2 4903464.6 3843907.2 2808933.3 7323735.6 3658146.4 5615440.2 2684585.5 4035306.2 7315926.5 2978408.7 2700675.1 2627071.4 3384841 5012461.4 4260484.6 6570708.3 3186197.6 3807798.6 3133135.2 3175086.7 5356426.5 2022518.2 3655053.3 3111501.9 2856800.3 3028968.7 5801354.6 3052864.6 7929978.8 7536922.7 2997090 6252433.6 6467970.5 7070159.6 7183405.8 4707407.3 3434693.1 9683739.9 3971992.3 3133260.4 3422559.9 2967789.6 3085457.7 3754604.7 2794649.2 2943768.1 4394577.2 7300948.5 3260474.2 4733248.2 3905632.3 9451348 3478965.3 7471123.7 6721860.5 5796577.3 3507803.8 5871131.7 3478746.4 5035531.5 7330078.5 2931331.3 3436431.7 6495797.6 2864855 6023659.2 3168502.9 2545743.6 2605730.4 2848216.9 4644160.3 2741197.2 2712058.7 7453139.1 2845139.3 6305396.5 3943398.8 3074798.1 3701358.6 4167766.5 6572389.9 5588166 3876702.9 4890542.9 3540212.4 4400770 3041333.6 6657714.7 5229719.2 3662970.1 6180739.2 3575113.1 3268345.7 3166213.8 4413509.8 3426329.7 2244187.5 5959319.1 8877574.6 6989176.6 6460974.9 2908546.2 2610671.4 2476123.2 3346176.9 7457753.7 7774836.7 1842958.2 5829038.4 6790828.1 7580526.3 2971121.7 6170465.8 5406574.6 3962417.5 8967435.5 3662452.4 4054393.2 2444699.3 1981018.7 2964425.8 2005499.2 7363287.5 6210061.6 3919921.8 5308698.6 3728472.3 7861726.6 3300299.2 3861681.4 3492859.9 3792540.3 5346450.3 3166590.5 3582708.8 2093617.1 3287146.8 3361465.1 6872025.2 9739816.3 8081094.2 4495996.3 6397892.2 3542637.2 2666298.5 6370273.5 3007869 6636607.9 3196107.3 4621412.8 3208750.6 3499655.2 4403412 4506226.5 5994161.1 3193126.6 8412357.1 5039033.9 8962049 3620544.1 4628425.5 6298332.7 2988981.3 3125894.3 3336053 7352708 3154987.8 2373182.8 3455254.7 1410862.9 2930662.2 2926957.5 3565296.2 7629811.6 7377003.3 6169313.7 8293703.8 6742419.7 7809107 3761241.5 4450629.8 6513134.9 2813128.4 7656183.6 3593591.8 8554336 3717312.5 6308091.5 3422849.2 4793008.9 3706297.3 3590221.8 3016496 2813992.2 4144084.8 4784816.8 6960967.2 7587609.7 7642922.9 4383897.8 4546175.8 2290025.6 4097550.8 4022353.4 1546707.7 3483178.6 3071367.4 7716330.9 2976767.8 3096389.8 4202005 3149546.4 5022512.4 2771384.5 2878311.2 2210503.5 5494587.2 227.0659_24 C16365 5-Acetylamino-6-formylamino-3-methyluracil;AFMU M_[+1] Unique NA 227.0659 24 2 227.0713_48.1 1684360.7 0 1784449 784033.7 0 0 1555094.2 0 1200285.5 377568.7 195941.3 0 0 0 102362.1 1196437 0 0 436616.1 0 0 1533904 1138619.3 0 341698.1 749589.5 2280569.3 2091814.2 2081313.5 0 180714 0 1139194.8 0 0 632800.6 0 361863.9 3506781 0 0 0 242232.6 0 350778.3 0 0 0 858758.6 546314.4 0 0 0 1107607.2 1512071.7 0 0 0 0 1090732.2 0 2382941 382063.9 627544.6 0 1381387.1 0 0 0 0 398812.2 1508253.2 126995.8 510059.4 1275686.2 0 0 236164.8 228961.8 629444.9 1008158.5 75746.1 150895.1 2475456.1 0 0 2487268.2 319918.6 302263.7 0 2221134.1 0 1795493.7 0 2635056 178303.7 362761.8 251530.5 699809.7 1250317.6 0 331491.7 0 1582569.2 914084.6 755313.7 560502.1 0 1054889.7 154270.2 0 2143071.6 0 0 0 0 3166257.7 0 0 0 354417.5 0 0 1890657.2 252935.3 1116307.1 1297099.6 0 0 604640 0 0 1112594.3 1507109.3 0 0 0 0 0 0 0 0 396585.2 171521.3 0 769898.1 2136557.7 214690.7 0 0 398203.4 522969.9 0 0 829611.5 669310.2 943960 0 0 346630.7 0 0 0 565457 0 4723443.7 570345 0 0 0 764102.8 1118037 0 346334.9 389222.1 0 0 352233.8 1347001.6 699964.8 1288306.2 3845756.9 0 0 427419.3 0 1181273.9 1090603.2 0 0 0 0 0 529574.4 539086.7 0 381468.4 298843.2 0 71242.5 236033.9 0 0 0 0 1099688.3 149258.9 2989174.4 682010.8 0 0 0 3369383.8 0 0 0 0 0 129336.1 0 288369.3 1532341.4 1821053.2 432926 0 0 0 0 0 0 0 0 163681.1 0 0 0 1307595.8 46238.8 0 0 0 1007610.9 0 0 0 1645154.7 71386.9 227.0713_48.1 C03582;C09312;C09314;C09317;C09925;C14285;C14393;C15196;C19538 Resveratrol;345-Trihydroxystilbene;trans-Resveratrol;Seselin;Trioxsalen;Trioxysalen;485-Trimethylpsoralen;Xanthyletin;56-Dehydrokawain;2-Hydroxy-4-methoxybenzophenone;Oxybenzone;Benzylparaben;Benzyl parahydroxybenzoate;Benzyl 4-hydroxybenzoate;34-Dihydro-89-dihydroxy-1(2H)-anthracenone;446-Trimethylangelicin M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N;InChIKey=QUVCQYQEIOLHFZ-UHFFFAOYSA-N;InChIKey=FMHHVULEAZTJMA-UHFFFAOYSA-N;NA;InChIKey=DKKJNZYHGRUXBS-BQYQJAHWSA-N;InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N;NA;NA;NA 227.0713 48.1 3;3;3;3;3;3;3;3;3 227.0868_289.8 7942959.6 4179030.3 2747627.6 2668245.6 2823027.1 1881279.6 1905577.9 1943763.5 2175258.2 1911921.7 3079263 2366058.7 2006612.1 2056793.2 2266565.3 2205929.1 2784000.6 3282173.2 2928888.3 2775947 2373173.4 2562233.9 2039717.9 2194226.9 2321821.3 3986636.4 1913974.4 1963661.1 3245000.8 2598626 2655302.7 3039674.5 2732035.1 3601796.8 3446216.7 3501386.9 4585277.7 3904487.6 2437078 3970501.4 3776337.4 4793299.2 4446332.1 3969180.3 2747863.5 3745010.1 5085481 3313275.7 4404117.9 4100156 3293697.3 1903415.4 3385150.7 2768845.2 2244190 1741750.5 2524932.6 3728344.4 2590168.7 3543146.4 2451622.9 1800046.8 2375363.5 2625982.3 5089558.3 2413750.9 4953005.2 3630560.9 2789386.5 4947377.6 5081847 4606841 1914697.6 4108000.7 2146312.1 3660573.6 2798414.3 3002936.4 2760694.7 2135341.7 2383011.2 2694923.7 2656195.6 2685672.3 3224221 2938431.8 2228956.8 2812624.9 3010236.9 4598290.4 3620051.6 3008402.9 2883753.8 3235227.7 5977613 3130722.2 6024732.7 5209060.1 1370406.4 2661062.1 3111048.5 1838797.2 2934357.5 1249294.8 2846544.9 2196722.7 3615919.3 5911326.1 3262188.5 1665135 1118892.8 3226232.6 2810394.6 3469014.9 3168301.8 2550109.6 3152434.2 3001957.3 2735791.7 3928895.6 4395343 2428623.3 4595063 1861070.2 3655983.3 2329335.5 3223466.7 3912303.8 3544814.3 2796526.8 4434034.4 2985029.8 4720446 3060972 3944698.9 1832197.3 1282611.2 4429946.1 4426208.4 4132067.8 4742131.3 4567031.1 3694229.4 2667472.2 4178628.9 1701665.5 3977114.7 3599067.1 3886049.3 2476405.5 5714000.3 2568439.1 3607825.4 2253197.7 2917890 3676013 3357754.4 2802647.7 3279282.6 3412387.8 2456015.6 3225021.6 3346610.3 4248890.2 3138963.6 2599053.4 2430027.3 6334167.6 2249405.4 1246702.4 4855396.4 2280788.6 3352532.7 2417200 2573056.1 2570006.1 5291487.5 2786309 3289485.3 2600862.6 3354237.1 2613850.5 1598053.9 4993950.3 5102695 1779823 2565682.7 1729892.8 2777993 3418888.8 2757755.9 2614213.3 5019451.8 4605188 4970537.9 2522354.9 2914829.1 2617340.5 2526740 2148846.9 3594597.3 4313460.1 2208735.1 3242402.8 1773681.5 5003205.3 1979624.4 2479771.9 1914739.9 4441547.1 2722728.5 3493908.2 4728340.2 1819709.1 4663805.7 2206967.2 2230018 5115457.1 2577593.7 1739867.9 3062481.1 4923749.4 2584927.1 3720436.3 4028732 1378652.7 2130273.9 3424800.2 3553174.7 2418211.1 3837051.4 2889238.4 3759503.2 5757439.1 0 2907676.9 2744274.5 2782057.5 3512768.4 5140113.9 2146386 4916637.8 2387597.6 3276970.5 4420840.3 3034971.9 2083830.2 227.0868_289.8 C14222;C14317;C19197;C19314;C19541 Chrysene;12-Benzophenanthrene;Benzaphenanthrene;Benzaanthracene;12-Benzanthracene;Benzocphenanthrene;34-Benzphenanthrene;Acepyrene;34-Dihydrocyclopentacdpyrene;Triphenylene M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 227.0868 289.8 3;3;3;3;3 227.0926_148 406485.8 461980.4 289704.4 316469.1 368792.9 343225.4 429127.5 384114.1 280343.9 0 389062.5 445533 327875.5 382959.7 157035.2 389910 473487 275229.8 273634.6 312839.4 226873.6 264393.3 509979.8 109063.7 0 252822.8 268832.4 203382.8 264393.7 81524.9 180289.2 228728 267097.4 0 255258 251635.1 247739 295872.9 127611 400612.3 271145.4 287933.1 298493.7 214198.1 0 218029.5 212692.7 211714.8 354680.5 317596.1 396781.7 192229.8 384285 304361.4 0 216021 466012.3 235436.5 382770 347718.4 446358.8 347086.8 265418.4 392159.9 134879.3 250585.7 444981 299840.7 136994.5 235729.3 168728.3 549654.7 440888.8 301038.9 388899.2 202783 155952.5 343881.2 186421.6 234686.2 274472.7 228423.3 384754.5 268186.1 272693.3 178928.6 330581.7 136223.1 334108.5 363778.9 381786.1 250433.6 490137.6 219129.5 254686.4 391026.8 242681.8 192618.2 281301.5 269182.6 303940.6 143072.2 390673.7 249626.5 511412.4 338175.9 274298.9 262316.1 212696.3 271472.2 156714.2 509075.8 144797.1 318381.3 92755.1 414019.3 413116.7 221494.7 303611.4 173235 274171.9 249244.6 416421 342973 215595.1 402491.3 233014.3 273953.9 197724.6 454580 339459.1 234362.6 211310.3 336819.8 198492.5 235119.1 295623.6 322444 275529 315831 449734.2 335878 199416.2 382639.9 424324.9 179805.6 442864.2 274257.2 341646.5 378545.5 449621.1 199218.2 501130.3 243868.4 335195.3 287894.1 199243.4 295021.3 344251.2 311368.2 480139.7 186351.3 201693 314822.3 301504.7 222658.8 510244.4 418149.9 199108.5 325354.7 420614.3 280365.2 193614.4 257667 250359.4 275652.8 431171.2 225645 343916.7 363387 272937.9 212099.9 107801.3 447664.6 223530.5 364530.7 157982.1 304182.3 303648.2 136155.7 354638.7 109079.5 361724.2 262959 255147.7 378526.9 207828.9 232236.7 350347 346807.6 428645.3 203608.2 212728.1 383189.6 379584.3 239550.4 258221 203805.7 224423 292900.5 181307.4 523595.2 265071 368776 378322.6 348476 272383.1 185355.7 264513.7 220990.2 386639.3 181840 286543.4 208787 269051.2 185072.3 141130.8 347518.2 506897.4 230033.5 361502.9 192108.9 333676.9 135743.3 311250.2 188892.8 190685 338090.7 190423.9 255174.9 363103.6 300266 394948.5 498835.6 366301.2 479707.4 369592.3 227.0926_148 C08370 Diallyl sulfide;Allyl sulfide 2M-H Unique InChIKey=UBJVUCKUDDKUJF-UHFFFAOYSA-N 227.0926 148 4 227.1078_85.8 0 0 156767 0 65537.2 96413.5 362854.2 91723.2 172444 0 147050.9 95089.5 151634.8 66199.5 67451.3 92439.7 133290.9 90587.2 568285.8 0 99814.1 71523.2 352132.9 365503.6 134507.8 316806.3 78088.9 486331.5 0 150716.3 147342.3 95745.2 114315.6 100551.4 283589.2 95100.1 341666.8 144257.3 252451.6 203004.7 116536.6 92792.8 0 93945.2 94938.2 98154.5 112168.6 222653.9 114037 0 83761.9 96672.9 233591.8 85276.2 136347.2 0 0 0 307704.5 185262.8 165387.3 141496.8 0 101953.9 193366 203023.5 80372.7 113729.7 284353 121643.4 94294.9 115190.7 106210.6 0 45934.3 29790.5 67092.8 199826.7 132874.2 274727.1 99522.2 263811.2 133028.6 0 396013.1 45144.6 338390.1 66743.8 303370.1 93516.7 48531.4 90390.2 0 0 0 174300.7 532652.3 212135.5 0 129054.2 186447.1 0 98167.8 278496.1 115471.9 127105.6 188346.4 139744.7 394550.8 347706.7 102602.1 49259.6 160889.6 0 274452.3 56646.9 371510.2 67349.6 165987.8 125989.2 66980.5 81355.5 63367.5 0 83492.1 44835 0 59706.3 225207 250625.6 91123.7 126101.7 299017.9 233469.2 85553.7 111844 157529.1 0 105675.8 454022.6 379071.3 93356.1 73171.9 174219.7 461043.8 78226.1 0 132986.2 102454 142468.9 0 0 207567.2 102172.1 516715.3 71891.9 78196.9 97054.2 79213.1 0 148187.7 115754.2 98288.8 239670.4 201922.5 412545.3 255690.4 135707.2 83022.1 93439 215550.3 53782.1 135333.4 634747.9 0 176924.3 93490.1 118964.3 189855.6 134917.8 103756.7 205703.1 127107.9 136759.9 334471.5 187185.2 144829.2 0 183436.3 102372.1 91423.3 88633.3 74127.2 0 107600.9 132168.8 0 0 0 223103 0 0 0 124974.4 281743.4 88990.4 0 187907.8 47311.2 224106.7 174842 64698.1 130679.5 104831.9 225183.7 0 194489.4 0 44194.5 294815.1 94304.4 55751.1 0 252038.1 96059.3 45804.2 577002.6 238721.4 151966.3 0 0 0 0 158464.3 0 42483.7 66241.3 217458.6 134498.7 192309.2 63177.7 147187.4 116949.3 0 0 429622.4 0 227.1078_85.8 C10371;C13624;C15210;C17424 Mansonone C;38-Dimethyl-5-isopropyl-12-naphthalenedione;Bisphenol A;22-Bis(4-Hydroxyphenyl)propane;11-Bis(4-hydroxyphenyl)propane;Lindenenone M-H;M-H;M-H;M-H Multiple NA;InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N;NA;NA 227.1078 85.8 3;3;3;3 227.1289_196.5 526511.6 495193.2 472760.9 280600.4 1402211.2 428861.3 491313.5 316680.9 1108248 1374037.3 560849.7 391783.2 378048.5 376228.4 413631.8 1553308.3 401805.6 762929.2 676789.5 2389891.7 387194.7 398710.5 317587.9 584337.5 801907.9 358960.7 417895.5 1791020.3 818660.7 514996.1 558458.9 355544.5 737827.4 507585.6 370033.1 544709.4 954168.2 639149.8 358739.7 992221.7 719569.4 0 0 531224.1 580167.5 323436 583055.5 693343.4 366167.2 270531.2 294506.6 443330.7 284391.5 571209.5 613118.1 972343 860569.4 1152812.3 469245.9 643994.6 923874.1 886685.2 268290.1 395562.5 770029.4 655758.3 226229.5 508844.2 598186 640332 446072.7 682800.6 580037.8 382321.1 469255.5 163539.6 854406.9 564423.9 744968.6 511036.8 502569.1 432217.8 578094.1 409562.7 981654.1 353974.3 1039456 1045396.9 564698.6 218670.6 952945.9 793564.4 209157.6 2810331.6 383712.4 725218 462366 373079.5 425848.4 296706 76945.6 59687.8 428832.3 488006.4 834757.6 609144.8 751905.1 603200.4 1592062.4 1463719.6 794338.3 1656546.7 249642.6 707044.2 1522461.8 428155.9 587895.7 663717.3 448497.4 534635 659283.8 813622.7 979739.4 403853.9 336599.7 478499.3 333961.2 1011304.5 1338008.9 345878.9 388013.6 373144.5 674751.4 711818.9 0 671867.8 420995.2 535441.2 592607.8 848140.3 398033.3 702612.3 662705.5 158939.1 576759.6 337660 594336.1 434309 427020.2 158166.2 99466.8 732508.8 0 737304.7 245197.6 1230301.7 454384.3 801364.5 464691 311023.3 1535984.6 139677 458601.3 1346593.4 962182.9 537024.1 685468.5 686965.2 1224401 595883.7 987078.6 502685.7 349923.4 174384.2 409015.7 199795.8 463081.3 164630.4 662923.9 463060.1 379929.4 122787.4 752920.7 1183159 220917.8 1164054.9 552575.2 384978.6 791207.3 1108577.7 665198 1737834.5 915101.2 811461.5 900084.7 496975.4 848500.5 428887.6 523065.4 542328.7 341066.3 441033.7 517998.8 519373.6 460221.7 582786.3 622303.9 688003.8 410429.7 857666.8 585519.4 774517.3 349411.4 1079783.6 442085.1 876093.4 715346.6 843554.4 2021582.3 531043.1 512514.9 934336.4 464732.4 430225.9 810313.6 775433.7 536039.7 435086.2 371160.5 307957.9 428323.2 472476.1 1037322.2 669473.6 417050.7 556132.7 461214.1 417490.6 779017.5 678333.4 268088.2 346384.1 2674149.1 382595.8 427934.8 294939.8 469230.8 227.1289_196.5 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M-H Unique InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 227.1289 196.5 3 227.1388_223.7 3283213.2 2702054.6 3811545.4 3945531.3 4069493.6 3516587.5 1621490.3 2722812.4 4558292.4 16570449.3 6729183.3 3654879.3 4035409.9 2641686.3 3257039.1 3368914.4 3735300.6 5022601.8 8768186.7 9666327 14608565.6 5374365.1 1564692.6 2674506 7048605.8 3512910.8 4015988.8 7056008.9 5942953.4 7024234.1 4798465.9 3674422.6 8704458.8 5143318.3 2788226.3 4511490.7 4239317.6 5854065.5 1694998 7363971.5 1007675.6 5335207.9 7027199.2 5189656 7040115 2331601.5 5201166.4 2959993.4 1874957.7 3599425.9 2331794.1 1981880.9 4718925.2 4475907.8 5769320.5 5426367.9 10210301.4 8001608.5 2287455.9 6451966.2 8358589.2 10316958.7 4423772.8 4990937.6 8151593.7 5545415.3 820477.8 1441099.8 6352305.6 7097892 10250893.1 7534378.9 2316098.5 3728207.6 4323933.4 4349797.7 371076.8 1836239.8 6623073.8 9318009.2 4310467.9 3560796 7738509.4 2564678.5 2195174.9 381808.3 3571982 1780292.3 5053783.2 3349237.3 2231170.9 3651785.8 3928683.8 1781988.7 4987498.7 5664233.5 12647607.9 3726558.6 3527822.3 1331515.7 2095249 4022607.1 3898399.2 1563156.6 9482341.3 2547074.4 6557313.5 6788858.1 10225626.1 9446038.9 2155847.9 4081825.4 6485142.9 3318791.1 9828206.8 2302522.3 9778750.6 3820630.8 7181666.7 5729865.5 757373.3 7201656.6 5141969.2 3917276.5 6901782.8 9817325.4 3544244.9 2802551.7 3144101.5 3335354.7 1561833.7 12110737.6 6922618.6 4159899.8 5115812.3 2744326.1 3139405.8 1079485.4 4399313.6 6365688.5 1985334.3 7085904.9 1168559.7 694760.8 3614392.3 7336641.8 5039535.6 5085287.2 2373033.8 2166682.2 4576605 4104915.5 2075898.5 1371099.9 5792699.1 2936795.1 5778390.5 3589600.8 3663400.9 9753766.1 4024624.6 2915999.8 3876599.3 9573555.7 6259280.3 7446814.3 7257270.7 9526604.3 5706473 2732126.2 3985439.6 1057657.7 2288042.8 4010793.8 4911891.2 684901.9 10641764.1 1846289.5 10489703.1 5708396.4 7725786.7 1812875 2621150.1 6126106.5 9118212.3 5162151.6 3900225.2 2050071 1395157.5 8929883.7 527841.7 3924636 4106627.4 9751719.6 8012307.7 2603493.6 4231058.1 3772883.3 1809362.1 1580942.4 3470265.2 2228071.3 7542857.5 7074836.5 1735399.9 4384615.4 7284559 2873847.7 1452153.3 4180583 5231552.7 9858463.8 5502153.9 3088005.1 3924237.1 3162325.4 13040187.4 3537068.9 6021423.2 3266861.5 6586435.9 5919155.5 3600241.5 2643459.1 8742486.6 5335925.3 2599142.3 2229445.3 10417402.6 3809157.3 7444167.4 7889704.2 4604402.6 10467197.7 0 3332698.6 455743.7 5473203.3 5062783.5 6616923.9 741688.7 6611421.9 2013953.5 3217578.4 3131888.4 1681875.7 2507561.8 227.1388_223.7 - - - - - 227.1388 223.7 4 227.1641_221.3 0 1054249.5 1260381.2 0 3479924.9 1763744.8 125140.2 341248.3 0 0 190312.2 2041379.5 2033444.9 258181.9 569200.8 0 531194.8 0 4003564.7 8748953.5 0 2810247.4 666443.1 102374.3 1416966 2683704.7 93414.2 0 2995988.5 0 2341554.3 1324238.1 8009430.4 4393991.7 159745.7 0 2754262.5 0 269893.3 3263580.7 359030.2 0 0 539903.5 6105585 1405121.7 1965150.5 1394684.5 1446381.9 4038872.3 1176125.4 2020503.7 1755662.3 1156774.6 2191971.5 641454.9 6535999.6 3202811.4 2108948 3119662.5 396875.2 5377070 730029.5 5017587.2 2758202.5 865938.4 0 1120306.6 4248808 1577902.2 4426740.7 400655.3 342021.6 1430053.4 2062726.6 1849319.1 429918 1397514.6 2630866.7 0 334490.5 381777.4 2759241.3 1361747 324094.5 591865.9 516307.1 1371508.5 1139047 143073.8 1222995.1 622906.9 581951.2 1254184 3519104.9 2597887.4 11247353.8 618027.1 1622219.6 375967.1 1132448.2 925731 1238152 953128 515446.1 1304507.6 2790465.4 74986.7 3373028.8 3219822.1 745347.7 1348015.6 4282980.1 410778.2 4578172 753677.1 6540893.3 669674 3903215.6 5392553 946571.1 2320142.4 2682914.7 1768947.6 267018.5 9632806.6 1350560.6 1017901.3 200456.5 841450.3 916872.1 6808949.7 926659.9 2655831.5 0 267722.7 1508104.9 364903.9 0 2583385.5 362076.2 3731740.3 390276.5 900023.4 0 2368706.1 1339862.4 0 333170.2 1415690.4 2036194.5 179247.4 439281 364795.8 4589378.1 618359.2 5759833.3 2367720.6 775721.2 977404.3 1588043.9 1129261.6 325265.6 363650.7 3673374.6 4676239 935846.3 0 0 988186.3 855107.8 1276993.6 1827763.9 3257631.6 0 177164.4 6339268 1139445.3 4482310.9 945618.4 3306897.6 1020125.6 1166821.2 2880611 7373079 2433076.4 1503035.5 259957.8 936955.3 630170.4 535535.1 2067676.3 7106752.3 0 1008396.2 1583519.8 0 1261558.3 964024.5 1724304.4 915075.5 2537337.4 452944.3 589454.9 1417072.1 218083.2 5433160.1 360987.4 692262.2 1978950.9 97688.8 4950637.4 2721847.1 1394696 3923855.6 241008.6 9912369.1 763560.3 3304425.2 3986238.7 2785928.1 797879.4 1081101.3 1391134.7 3592785 2921106.7 2377323.7 1485317.6 497648.3 2294591.3 1242939.3 6902679.3 3101140.1 3912531 910922.7 1677184.1 1028127.4 890343 531218 799759.6 670042.9 161840.4 1057826.2 1182097.2 572755.7 1364735.3 405879.8 227.1641_221.3 - - - - - 227.1641 221.3 4 227.1652_83.9 0 207350.1 517525.4 0 1011205.7 1264968.6 527790.1 451481.7 903242.3 0 901076.6 719456.5 945380.1 485286 741497.6 0 369763.1 1081068.6 1658464 1093921.3 0 808495.3 700009.9 485642.9 978943.4 412048.2 575736.3 1064615.3 1262539.7 0 672822.7 448884.6 1000004.7 768838.1 1042046.2 0 1559563.8 0 795015 1299169.7 669773 0 0 1063134.2 1442132.3 868315.9 764500.4 760892.7 486985.6 408765.5 998934.9 444801.5 567808.9 499761.1 1356335.7 913562.4 853908.7 963777.9 621637.3 0 978557.4 1655407.5 633410.3 1207317.6 823595.8 1099715.9 671210.5 642543.4 419323.7 831714.5 1280011.3 1265952.6 874252.4 744156.2 526112.5 424353.1 714763.5 827820.7 424562.1 0 712705.5 901981.4 853180.6 702221 1788824.2 688248.7 1821465.7 508832.8 1079555.9 998442.7 681681.8 504363 1017819.4 791593.7 755374 850486 1558794.3 459923.6 509676.6 410313.2 378215.7 414256.6 405727.5 863335.3 774472.3 720215.2 1200557.7 667919.2 1406809.5 1437338.3 1147665.4 863103.2 1788953.6 391384.8 1144044.4 575218.9 1036404.3 392051.6 1306659.3 992173.4 653781 709491.1 1154567.7 364829.6 670545.4 1185853.5 1032575 891858.1 497699.3 594451.8 514771.5 1097951.6 1516993 1096915 405576.7 1050793.6 827061.8 605849.3 789858.5 867291.5 838681.9 822964.3 899290.6 896577.2 1101399.3 1445491.7 502602.9 592082.8 397492.2 140687.1 305251.2 363852.6 852260.2 645813.9 1164607.7 692577.3 696292.2 630808.5 853009.5 978124.5 842321.4 1070106.6 463292.4 1029712.4 1095661.8 1204384.9 784381.3 0 1695152.4 581335.2 721119.9 470586 776021.3 454638.1 318362.9 629345 911591.9 474376 1507299.9 1202846.8 1560836.1 661576.6 919689.6 836731.7 1175499 1212081.7 1139448 658049.8 822186.2 1215179.4 1237586.9 826559.5 483303.4 0 1337464.5 975348.4 0 445959.5 518473.5 371512.8 252244 317418.4 942151.9 1156635.9 739233.9 1202782.7 1092721.6 771799.7 935915.6 736736.6 934569.5 907983.4 1293830.7 1176362.8 666019.1 772161.7 1533165 769597.6 1234929.7 925051.1 778980.8 964526.8 290546.1 195193.1 1013333.7 594272.8 918744 757834.7 701860.3 937425.2 664867.5 1407345.2 1014336.2 952304.3 760284.8 920392.9 1005630.2 1154138.6 1286139.1 1316184.4 631058 1157086.4 1163726.2 331446.6 324204.3 138077.5 320275.3 227.1652_83.9 - - - - - 227.1652 83.9 4 227.18_224.5 0 0 1034665.9 0 0 0 5644673.2 0 0 0 2584619.6 2055810.6 0 1148114.9 0 0 1770328.5 0 0 0 3585563 0 0 1332255.8 0 1883313.6 1956785 0 0 0 0 0 3213192.3 992775.8 6233872.1 0 0 0 1559165.6 1808221.6 0 0 0 2009022.8 1599014.1 0 3048590.1 1936994.9 0 0 2080214.4 1157946.2 0 1057901.3 3863283.6 1347577.3 3343858.9 0 0 0 4566006.1 3132175.7 1644192.1 0 951831.9 0 0 0 0 4164261.2 2442011.9 2622106.7 4966479.6 0 1459281.3 1119640.2 930334.9 756417.9 5233098.2 0 1540965.7 2570027.5 2247252.3 929658.4 1587735.4 2323338.8 951575.9 1106230.2 2662407.2 1130145.4 929391.9 0 3319791 0 2267520.2 0 1607358.3 2160349 0 3102863.1 0 1067559.7 1930713.6 0 2247007.2 2533943.1 3962700.7 2514011.4 3445552.3 3706798.2 0 5878244.4 1623421.3 352199.1 4626217.2 0 2605704.8 2283388.2 0 1391492.2 0 2400806 1583870.2 772851.2 1998261.2 3219751.1 0 1013639.8 1456854.6 0 0 2789033.2 1985360.6 0 0 0 0 0 538747.1 1240791.6 1322100.5 0 0 967147.8 2123490.7 1898061.7 5074108.8 3078088.8 1727002.4 0 0 2630560 2644262.8 0 0 743680.3 0 0 2839013.8 1542283.3 0 0 1637644 2758419.4 0 2445726.8 2208907.3 0 1232462 0 1469239.5 0 0 0 0 0 2582203 1276369.7 7563551.7 1772651.5 2552316.3 0 2541480.1 0 0 2016901.8 2537000.7 1164110.8 504657.4 2005687.7 0 0 3831668.5 0 3169262.2 1016295.3 0 0 0 0 1343984.5 0 3197488.3 6931791 1415309.1 0 0 1185714.2 0 1530519.1 3196187.4 0 4499743.5 1194173.6 3962324.3 1508611 3470145.2 1219762.9 2349499.7 1909957.5 1908196.2 1643490.4 1492359 2051073.1 0 0 0 1498062.8 4028964.1 1028716.2 1582916.4 0 0 0 0 2807699.5 0 2778019.2 2636922.1 1687990.9 277005.5 2033948.2 1857365.3 1929184.1 1424108.6 0 0 227.18_224.5 - - - - - 227.18 224.5 4 227.192_203.1 0 306885.5 573142.4 505981 1002422.1 844148.2 452252.6 480413.4 661330 2766408.7 1526389.6 384232.4 886834.2 1007625.4 723725.2 0 556530 1604552.7 1193372.4 2734879.8 5269021.4 1011564 355690.4 404400.5 1439458.9 577817.3 623961.1 907333.8 1107659.8 1617357 883984.3 571420.5 2939140.8 1209439.6 1295341 1081545.3 1516654.5 1229592.9 0 1459682.1 0 0 0 1542751.4 1308698.1 0 1516771.5 469989.9 0 0 380292.6 374473.8 683962.8 797275.3 628206.4 612303.6 2341069.6 2067733.1 537842.9 1080346.3 1469482.7 1811195.5 478498.3 596961.1 1156853.2 2584178.8 673929.2 420163.6 1443745.9 1907699.6 1706099.5 3926759.6 487620.6 2469791.4 820174 638922.6 555598.1 487754.3 2374412.6 1969365.1 561563.7 796041.2 951345.6 475997.5 409515.3 0 690335.5 0 994297.1 691543.1 226267.7 462276.5 1048382.6 641295.6 990318.6 0 4057603.2 1238139 1052096.1 262886.6 0 369101.1 393529.1 512747.5 3340230.3 478537.1 1206420.4 1017550.5 3233702.9 2289483.2 0 823658.1 2237833.6 0 2599854 394774.6 2914101.9 211226.7 1003721 709988.4 0 1370866.5 1285792.2 351757.3 1979798.1 1930297.6 621651.5 702450.6 369902.2 400505.6 0 3125021.3 1867026.1 1539765.3 851219.1 298361.7 536973.4 0 819150.6 1470377.5 425489.7 1538579.1 0 0 1106943 1128520.8 554227.9 508343.6 202091.7 378134.4 527475.1 565393.4 312375.1 290289.5 1565666.9 531777.6 1243845.8 652989.5 843778 3635846.4 446830 478676.8 913081.5 2674365.9 1068420.1 2350499.8 2268968.4 2194773.9 1322772.5 840267.6 909459.7 706897.7 320696.7 758026.5 574210.7 0 3167878.8 932977.2 2248616.3 984223.9 3296759.3 246920.1 809759.1 894621.3 1450429.7 1008465.7 563129 576021.7 326883.7 1954890.4 0 523728.6 1232947.1 0 2140057.7 354317 0 0 472886.1 0 543957.2 607148 1851773.6 1744694.5 557011.7 497811.6 1309831.9 420473.4 343528.6 1767238.6 978082.3 1214816.2 1370561 961149.5 1205563.6 601021.7 3945547.6 501429.1 738616.7 1417472.4 3613416.5 1440302.7 457774.9 474827.7 1971451.3 1068702.3 462918.4 352133.2 2420442.4 180846 1624582.2 489774.7 773110.7 1696048.2 0 1163635.8 0 1545350.2 1935801.7 1611213.2 315265.7 3230135.5 379532.5 461720.7 455265.5 335185.4 575018.8 227.192_203.1 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M_[+1] Unique YWWVWXASSLXJHU-WAYWQWQTSA-N 227.192 203.1 2 227.2016_225.8 397018354.6 303426517.4 422234957.5 422041793.3 450664142.9 405221310.2 204723137 320126911.6 481476734.5 1651370718 818543438.6 406401668.4 471797188.5 314113279.1 376042200.1 397924992.7 424788994.1 614267113 907418951.1 1034100629 1543709358 588536351.5 201270903.7 326391594.4 707107259 477506982.9 463257161.3 757642703.6 685434753.2 754655030 551912263.2 435436036.8 988336829.5 585373457.1 323692033.4 510362704.4 584309623.4 636004121.4 212379782.9 775188423 139937030.8 572981608.9 1001308314 585422862.3 744033351.1 273275464.9 584249412 351585327 407977923 395837401 287047509.4 246127241.5 526795415.4 502776249.5 658135204.6 619780231.1 1112280283 906169016.8 279673385.9 691183667.3 920019296 1081076605 505243669 552787728.5 927224537.9 647426112 145795802.4 177785612.1 727456431.5 809562042.4 1103483016 843323605.9 290697945.3 529934917.4 474842776.1 474846364.9 97883962.7 240529488.9 727997388.2 921326147.3 509954659.7 421959257.1 850805066 309395588 288813297.8 83822770 428167478.5 223684058.5 579602275.1 393983051 288472076.2 444306454.9 526379675.8 247232798.8 566528384.5 563892064 1301296775 419833962.2 408328308.7 198567851.9 257548594.3 449308850.6 447157211.6 214602103.7 996097007.2 320268830.7 693932421.8 575203600.7 1047754636 949285263.3 265392065.5 453404326.3 695106577 371242446.5 1022910862 305140372.6 1035180597 447763870.3 769121551.1 644832199.4 131659304.6 787247628.7 598726936.2 468757641 780967819.6 1139974485 418160745.3 360109196.8 396816378.5 410002733.7 236789614.8 1362175219 823875558.2 734473603.2 507523794.9 364791266.2 420941198.4 157156217.1 585869567.5 695024111.1 251101442.2 738242942.1 200790246.9 122311056 465572310.9 766992217.3 560039055.6 554875286.2 287437890.1 263437125.2 463610296.3 439521951.8 237351236.9 191372287.6 603660949.6 344143548.9 597107938.3 449288973.8 424015917.7 972291321.1 415129496.7 319882820.2 444724540.7 975202141.1 670431643.6 753599724.9 755373657 972881332.3 606130082.6 430036658.7 507672897.1 140685321.7 279799783.8 524964921.8 497043290.1 141237924.8 1140816788 350114590.4 1145742287 646642793.4 820637859.1 222787157 410513593.6 702393974.7 943728567.2 612794090.9 435338769.3 256443473.1 166590792.5 950410922.1 85094252.9 457868407.9 649221973.2 1038537874 1154159089 316881308.3 675255727.8 445775178.6 226340964.3 245506586.5 443111080.9 424725214.8 959687116.2 863074033.9 269895045.4 491650765 747650147.6 328832797.9 147588405.6 523858097 577918362.9 873849483.8 762315172.1 341676159.3 627750417.9 322114147.1 1348452453 400430010.5 634794959.3 543799561.6 747780152.6 629584743.3 401454645.3 393648827.5 892018572.2 613100542.8 320290066.1 261725655.2 1119485176 472239001.8 817896691.3 907387369.1 547107743 950392981.2 158156107.6 551910034.4 47208597.6 619955274.6 594690048.1 745550930.4 58317846.3 929388103.6 234681659.1 383740212.1 383938811.1 202377022.1 313195665 227.2016_225.8 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M-H Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 227.2016 225.8 2 227.2233_224.5 0 0 1074269.4 0 1464554.2 1561064.5 1887992.8 1357344.8 0 0 0 1045925.2 1198282.7 0 0 0 972172 0 3264946.9 2853409.2 0 0 0 0 0 0 6929273.4 0 0 0 0 0 1493075.4 1336754.5 1307139.9 0 0 0 1038887.5 1875026.2 0 0 0 1395740.3 0 0 2013489.4 0 0 0 0 0 922357.6 1086340 1766232.2 849401.9 2361231.4 2916032.9 3429249.1 1102101.1 1659831.2 2817630 0 1046368.8 0 0 0 0 1135993 0 1577913.3 2401906.3 2696424.4 1311230.3 0 1459969.8 4882671.8 1503738.1 1805781.9 0 1371275.1 1050122.9 0 723253.9 467265.1 1500602.5 1209866.3 639082.8 799790.6 1331292.6 5514665.7 0 0 0 700348.4 0 3933149.3 2930816.7 2291332.3 843401.5 0 1653578.9 649109.5 1999761.8 1916900.7 888125.8 0 972434.9 1446502.8 2183414.9 308212.8 0 0 0 2888873.5 0 0 894267.4 1119704.2 0 0 5624274.7 1888895.6 3076536.6 1083753.9 0 0 0 0 992714.2 0 2032992.6 2269270.7 1800174.9 899639.8 1038761.9 700713.5 1866798 0 1987407.4 4489619.7 0 0 5395711.8 0 0 1208932.3 0 0 0 0 3833565.3 2083062.1 0 0 513662.6 1642874.7 0 1264535.4 1413270.3 561749.7 3115009.4 1015988.2 0 0 0 0 0 0 5231853.8 0 0 0 793292.5 1010768.7 0 1482578.2 918494.8 0 1062556.9 1473434.5 0 1210998.8 0 0 772153.5 1897752.8 290278.9 3881430 4515854.3 0 0 3029725.2 0 2116463.7 0 0 0 0 0 0 0 1911059 0 0 0 6753046 890319.8 1176982.3 0 4849278.4 1686432.5 1466720.6 1295427.4 1213970.8 0 2891935.4 3599898.6 1510130.7 0 0 0 1150935.7 1000065.8 1111465.3 2798758.3 2125234.2 0 0 953981 1942115.1 0 1075997.1 1181640 0 988023.8 0 0 826138.2 1746829.6 0 2226518.8 1700645.8 624254.5 1653414.7 0 0 227.2233_224.5 - - - - - 227.2233 224.5 4 227.2643_223.9 3322228.5 2561131.6 3820888.9 3747671.7 4059109.1 3566343.1 1635401.4 2708478 4209293.3 15706424.5 7693972 3619363.3 4366686.5 2618619.6 3145651.5 3527056.7 3732188.5 4813257.9 8212320.1 9610152.3 14034018.2 5320912.7 1538905.7 2736522.9 6355222.5 4262149.6 4084050.2 6865349.2 5871725.8 6608387.2 4877355.8 3688181.3 8910348.7 5167895.2 3930180.6 4380084.2 4794721.8 5632691.4 1695262.8 6975695 1001919.1 4806605.5 8039003.4 5268589 6838669.8 2296295 5264870.6 2965657.9 3202416.4 3411548.4 2364206.1 2142746.4 4463282.9 4550576.5 5898520.1 5580974.6 10171168.6 8288727.8 2420883.1 6161263.9 8418235.8 9865655 4528058.1 4859259.3 8462383.3 5587718.5 955674.8 1301621.5 6519747 7123574.6 10144388.3 7162162.8 2421549.1 4248381.1 4031720.6 4369609.4 590599.4 2010955.5 6700819.2 8365156.7 4462990.6 3637766 7404498.5 2683329 2340885.4 475601.4 3641916.4 1839202.4 5184835.4 3386891.3 2387249.8 3761804.3 4645017.1 1920347.5 5047321.6 5173867.9 12069097.5 3807260.3 3607458.6 1601906.3 2181519.2 3986921.5 3926735.4 1651938.6 9299372.9 2664060.9 6488558.7 5357302.7 10172093.9 9003911.3 2307686.2 3933549.7 6585157.7 3378910.2 9548481.7 2670422.1 9582798.5 3872287 7070870.7 5600149.2 896172.5 7030482.6 5204223.2 4046376.5 6927375.1 9583740 3475384.8 2877795.5 3246190.9 3513763.6 1769548.2 11863713.8 7214304 6175512.5 4139659.6 2937842.5 3360634.7 1181625.2 4609668.2 6309346.5 2081460.9 6918429.3 1507454.4 859644.1 4113421.9 7236787.3 5114702.3 5040200.8 2469892.9 2254282.1 4468267.1 3956460 2082521.9 1551247.4 5648720.1 3136184.2 5607580.6 4259224.4 3942403.5 9531262.3 3812295.2 2845586.8 3895380.9 9277363 6043204.9 7268005.9 7054088.8 8837468.6 5540220.9 3578632.6 3987499.3 928562.8 2148534 3997063.3 4025748.2 951164.6 10276756.3 2879473.2 10043903.2 5622053.3 7377807.4 1683270.6 3448941.7 6034995.7 8522334.8 5451615.8 3582937.3 1904570.3 1273923.1 8617344.5 326022.9 3731592.9 5513869.6 8728161.8 9302388.9 2467625.5 5586199.4 5706659.6 1012383.1 1963104.1 3631660.1 2680568.4 5397547.3 6627822.9 1937169.6 4284394.1 7027411 2783759.3 1146658.2 4243978.5 5389879.6 5576578.3 7002932.3 3033336.5 5684867.2 2984459 13143017.2 3526423.1 6050417.7 4786726.2 7255324.7 5968565.8 3703580.6 3620277.5 8739901.5 5514066.5 2745761.4 2297167.2 10795743.7 4419200.9 7461649.8 8251627.7 4566852.4 8673507.5 2808131.3 4823587.4 365921.2 5457123.2 5229617.7 6713760.9 576366 8234233.7 1729405.5 3407154.3 3332100.1 1553633.5 2437127.4 227.2643_223.9 - - - - - 227.2643 223.9 4 227.9049_28.7 0 0 0 1433538.8 0 0 0 2357792.5 6843221.8 8328839.5 4013786.5 0 4211004.4 3048974.3 6954119.8 0 0 0 4332039.6 0 2969721.2 0 0 0 0 1427634.1 0 1329504.4 888239.8 1767060.8 434077.5 802296.5 1596167.7 2826299.6 2806456.5 1960372.1 0 0 4505455.7 3295175.5 0 0 0 5126224.6 2799019.4 0 0 0 0 0 0 0 1254374.3 981845.5 2124536.3 0 2168038.1 2422836.1 3142653.8 3834224.5 5419514.6 3299679.4 3025986.3 1454082.5 2022769.4 1766870 0 1670219.2 1958832 2261927.6 4731662.7 2557742.1 1810409.6 4033475.9 1426736.6 0 9794719.7 1924419.2 0 3681905.4 3067998.9 1407316.1 8430442.5 3593644.7 1155180.1 2432030.6 2726891.2 3137544.3 0 6127262.8 10035745.7 0 2762614.6 2046782.4 6828661.4 0 1618979.6 2628870.7 0 0 0 2004243.4 3127039.7 1669561.1 172637.1 0 860311.6 0 4828198.8 3186261.4 2858620.3 3742489 1729245.1 5868765.9 1155820.3 3891219.2 1754372.6 4451888.7 2750902.6 0 7865481.1 747412.4 1046374.9 1977615.1 2874537 4836792.3 0 4546835.2 3914936.4 2143700 0 3010679.3 4051755.2 1499225.7 12263912.6 3748104.5 1873088.7 2462093.4 0 1820160.8 4708126 4361258.8 0 2159944.8 6283563 2162961.1 1998628.5 4021129.3 0 0 0 0 0 2373099.7 1548573.7 5281491.1 2438989.5 998850.9 3656794 3102330.9 851580.6 4984486 4384525.3 3405631.2 2935838.1 2227188.7 1623912.4 9867067.1 6724047.8 4553586.3 3922056.3 1581547.3 3340847.6 0 0 5029879.9 1090926.7 5061677.4 2030951.6 9193447.9 0 1706543.1 4244527.9 444369.2 4559653.3 1530227.1 1556226.7 0 1818840.9 906553.7 2909566.4 1254143.9 4018983.9 1982068.3 2011303 2089883 0 6861667.6 0 0 0 0 0 10318113.7 871054.8 3587747 1284966.7 2375636.9 730535.5 0 1868289.3 2825056.8 2696392.2 4588625.3 1559926.6 1791039.9 4970286.8 1700562.1 1840080.1 586041.9 4427043.6 7383128.4 0 0 2950195.5 2092725.2 1773503.3 1430677.3 3682466.7 6452890 1519451.7 0 4769296.9 2671231.8 0 1507458.8 2548259 2730550 0 6134386.6 0 6770399.8 3978610.7 0 0 0 4326811.8 227.9049_28.7 - - - - - 227.9049 28.7 4 227.9972_32.1 0 0 0 7334301.3 0 0 0 0 0 0 3375489.6 2723860.7 1320261.5 1377482.4 1225203.7 0 0 2068617 4452771.1 1124314.9 3602245.6 0 2399034.5 793697.4 3578695.9 6770821.1 0 3794968.6 0 2413642.6 0 524386.9 0 1036269.6 3084471.6 0 886055.2 2505952.9 2224668.7 922634.1 1316845.2 5626958.6 1310827.9 1251051.2 2505102.3 805332.9 1441300.2 2726949.4 3775312 0 0 0 0 0 0 0 0 0 0 0 0 3024236.3 2218409.1 0 0 3622041.2 0 0 0 5056640.1 320103.3 961947.3 2877675.3 0 0 0 1052807.6 0 0 1658126.6 0 0 3636450.1 0 0 0 985481.8 3141795.7 2341928.8 781467.3 3232955.1 0 1173567 0 3259664.7 0 0 0 4997219.7 0 0 0 1604374.6 3428125.4 1678115 2984042.5 2077436.9 0 0 3382708.8 5211707.8 0 1096378.9 0 0 0 0 932767.6 0 1091181.3 0 1426685.4 2762223.5 0 0 0 0 1175820.5 3231695 5673349.9 800318.8 6016385.2 749144.6 1981555.8 711213.9 6587690.9 1092976.2 0 2121787.9 2303567.5 978229.9 1717662.2 0 0 1843303.3 0 0 4744305.8 0 4594321.3 2099323.6 1685180.7 0 0 8105176.9 1242527.8 0 1121429.1 965383.9 1082049 1927831.2 4027257.8 1164335.4 5158211.6 1874548 2781794 1572400.8 0 4647636.4 0 4741126.8 878993.5 1177429.5 0 1794856.2 1706760.4 1319792.9 2653041.1 2491294.1 0 5050970.4 1984531.6 0 1709785.7 0 1310356.5 0 2080634.9 1807262.9 4110355.2 802644.7 820099.4 0 0 0 0 3507246.1 0 0 0 0 0 1275756.1 2640842.4 3471179.8 0 7095833.9 3687162.2 929023.7 903287.3 1291023.2 493390.4 1359536 0 1420036.8 2950681.2 1173467.5 3437278.3 2074341.9 3898128.7 0 7673968.7 0 0 2350131.6 3692164.6 0 2704886.7 0 0 1576366.6 0 3913438.7 0 0 4141099.1 840115.5 2720808.8 3215949.3 1257560.8 1326310 911420.3 0 0 0 0 735713.5 227.9972_32.1 C19046;C19049 Chloranocryl;Cypromid M-H;M-H Multiple NA;NA 227.9972 32.1 3;3 228.0433_291.9 1449754.9 860320.8 1298733.7 0 2419703 715346.4 498765.2 953937.5 343933.1 1735840.1 720661.1 1282768.8 854505.4 1456629.5 716692.8 1370720.1 502064.1 644223.9 416642.1 787693.9 193459.8 744309.9 1031821.4 695011 636041.1 964171.5 719282.7 634226.1 533865.7 1289553.9 778909.9 812298.5 960443.3 544027.6 1543656.9 668532.3 389539.1 1100310.9 1664912.6 823010.2 1304984.5 850523.6 1249529.7 701574.9 631721.4 666887.3 904862.8 1904237 766198.8 907723.6 885644.4 651000.1 781954.1 1478066.2 426318.6 530963.2 1668677.4 326072.8 358220.2 687095.6 402820.5 1898328.9 851243.3 437476.5 618836.3 638089.7 606153.4 1216506.5 1051372.6 475908.3 1216461.5 407244.6 1016990.6 1054696.2 886063.1 396503.9 893242.2 1061528.7 363652.5 1624929.2 1348650.5 1801460.9 540204.6 1320276.1 1474318.6 653965 1404708.4 1182528.4 1449623.2 1710008.3 1226141 1031282.3 1415945.7 599642.3 544176.1 951195 1284641.1 480940.6 389957.4 544614.6 2050117.5 479018.5 496553.2 781435.3 342622.8 301279.7 1211670.7 473782.5 954316.4 695158.9 495773.3 798975.7 389267.7 1134077.8 1353565.4 433854.7 1133606.2 1234779.3 289501.6 1279675 903267.4 982731.7 696861.1 646223.4 636313.3 1043880.3 1528964.3 459639.8 600772 515353.9 874544.6 1442442.7 1673458.3 1152929.3 519478.4 893083.8 966338.9 2213604.8 786110.6 919589.9 1020433.2 486110.3 1069992.5 902452.6 1362437.3 1276225.9 897018.9 1069555.2 558736.2 697545.2 758237.1 467033.9 884833 527352.1 624751 1643174.9 1011693.8 1308521.7 949043.1 705355.6 474140.9 523735.4 1340866.5 1046160.2 267262.7 982095.4 779126 523269.7 1260483.5 534903.8 509102.5 406715.1 712390.7 1056033 1155074.4 532621.5 763419.1 1950258.5 1762547.2 630417.2 1107374.9 553315 874960.1 727226.2 964548.9 977913.4 1463958.7 856785 2121989.5 848510 556881.1 302315.8 1050619.5 885156.3 2368936.5 1550147.9 1220983.9 908513.6 625328.1 658802 457484.5 685933.1 426044.4 719149.6 847255.2 685373.8 1829265.4 1239437 842838.7 1119590.3 1368923.2 1913564.5 2095631 681299 1366621.9 1505396.9 956736.2 854934.6 1049002.8 1372483 988846.8 696190 366880.7 461358.8 945275.6 557047.6 946246.4 2225453.5 1124964.3 586917.5 862263 804868.2 1276788.6 1409130.2 898932.4 1797448.8 407884.5 894799 1129477.8 519169.9 485682.4 833290.6 731958.6 555294 519434.2 354280.2 373014.3 228.0433_291.9 C07065 Lamivudine;3TC;23-Dideoxy-3-thiacytidine M-H Unique InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N 228.0433 291.9 3 228.142_224.5 350501 280716.2 465091 437846.7 514938.4 425908.5 0 265551.1 425380.2 1961087.4 972644.3 415861.2 506186.6 252863.3 0 373287.6 415503.8 663447.3 1032122.1 1036591.3 1706572 566557.4 0 250081.2 0 486245.6 419043.3 0 702974 821409.7 556295.4 0 1097440.6 0 469687.4 464677.2 609613.3 736084.6 126764.8 917276.9 0 593673.6 1132390.9 631670.1 0 0 573116.4 324875.1 0 330098.5 210698.5 143362.6 576809.4 539959.5 0 0 0 0 177195.1 0 1033690.5 0 0 736297.9 1072740 0 0 0 715917.9 0 1412279.3 641180.4 0 0 507563.9 524381.6 0 0 0 0 0 0 0 202821.9 0 0 0 0 0 0 0 0 500506.8 0 396848.5 0 0 352359.2 0 0 0 0 0 0 1000891.1 0 0 0 0 0 0 476324.1 0 282171.8 0 0 1142686.6 0 0 0 0 0 460625 350505.6 0 0 0 0 244514.8 0 0 0 0 0 0 0 0 0 500348.8 0 0 1001097.3 0 0 0 0 0 0 0 0 0 392261.8 0 0 0 280979.6 666275.7 0 363840.8 1272704.4 415970.2 206602.1 408939.5 0 536607 0 686676.8 0 0 0 488087.7 0 0 0 0 0 0 174046.2 0 0 0 0 0 628212.7 993458.3 683680.3 234705.6 0 0 1295270.2 0 372367.3 510281.6 1101864.3 0 0 0 651397.1 0 0 0 0 0 794903.1 0 293397.4 0 0 0 0 380425.4 801384.2 751035.5 0 0 159435.3 0 0 628573.5 351594.4 684725.9 0 276324 0 0 543751.1 0 0 1216471.8 288457.5 0 873034.7 0 959745.8 0 336930.2 0 0 0 625517.1 0 0 0 0 0 0 0 228.142_224.5 - - - - - 228.142 224.5 4 228.2049_225.5 59190994.2 43627217.9 65303182.5 61671413.7 65804113 58641677 29841423.7 46034959.6 71968355.8 242575518.4 123124280.7 60315141.7 71259173.2 45489913.8 55340923.6 58748650.1 63563897.5 91379472.3 135230946.9 154177114.6 230307150.9 87738410.5 29359014.2 47746560.6 104575499.2 70640040.7 67702427.9 111901981 99805673.5 111838203 81616400.6 64485264.7 147209288.4 87111266.4 48111749.5 75946067.7 87550970 93967233.3 31437403.1 116704522 20875603.5 86413044.2 150852535 88675994 112641920.1 40724888.7 87102831.5 52219012.3 60801128.7 59159142 42242790 36511286.6 77755435.2 75652165 96571759.2 90308321.5 166576255.8 135299117.4 42108253.8 103298501.8 137448396.6 162045888 74754330.7 81218935.5 138507802.2 96210978.8 20686548.3 24913854.6 106763578.2 119487263.6 165439304 124158034.1 42569833.4 78945595.1 70171093.8 70214871.9 14520693.8 35743234.1 107803904.6 136881203.6 75039556.6 61907956.7 126142957 45522294.2 42756551.3 12148859.4 62747889.4 34729814.1 86606200.6 59647683.7 43661440.8 65527343.6 78382590.1 35594454.7 84385547 85027963.3 193497482.2 63021951.4 60803783.8 29488511.1 38347074.3 66398971.9 66775361.1 30495276.1 152130160.7 47087010.9 105673984.9 89298071.4 160988404.8 141619334.6 40864585 69443454.9 106078069.4 57576533.8 150018916.5 46663753.1 153876561.4 64982681.5 115924488.4 94738566.6 19212051.9 118527469.4 88903015.5 69904544.8 116338006.2 166530236.1 64702146.3 54756156.2 57381074.9 63086891.2 34821603.8 200466554.3 120643150.4 107343268.3 75290219.2 52292471.6 61565664 22990673.5 86136078 100837147.5 37040367.2 107786475.8 28209655.7 18977009.6 67284763.9 111546377.7 79523352.4 78012954.3 40824340.3 38805549.2 71267976.7 66312546.1 35698585.5 28841232.5 90149632.2 51920500.5 87473705.9 67487435.5 63629938.1 146710450 63172592.3 48389420 65531435.1 148410308.9 98389749.1 112721952.3 112286236.4 143251155.7 90194552.2 62533724.5 74963127.1 20720180.3 40991178 79253828.2 73072127.6 21702242.3 168796310.6 52776159.9 167523351.1 93141551.4 120668665.7 32030535.6 60449056.7 101637690.5 138217312.3 91334944.7 64552162.2 36290457.8 25891992.6 139077094.7 12443071.4 64775829.9 97287448.4 151089349 174187295.5 46179754.5 99263608.8 63906927.1 33232047.9 34643514.1 63439816.1 61753815.2 141840645.5 127077103.7 40017292.5 69092240.5 109669720.7 46088623.9 23655184.5 75979867.6 86848236.3 132697354 108993960.6 50633318.5 91355540.5 51490478.4 199548898.1 55927334.7 91703273.7 77274681.7 111500280.3 96466809.6 61717963.9 57921768.3 136971223.2 89941103.3 45514815.1 40273420.7 173298581.4 72326485.4 124173706.3 134334537.9 76405085.9 141131814 24469629.2 79200544.2 9695947.8 94368505 85721530.6 108749396 12490490.1 132081695.2 35000313.4 58466944.1 59126458.9 29254576.4 45850474.6 228.2049_225.5 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M_[-0] Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 228.2049 225.5 2 228.8133_28.3 5132589.4 19447351.2 17397921.5 16648901.7 5274987.4 5063908.4 6131756 5729247 6754373.6 6317927.5 5741119.3 5260156.6 5209226 6478933.7 5859392.9 6046566.7 5134044.3 5945670.3 6224510.7 6327803.4 6438092.9 5467902 6189842.6 5445333.8 6230771.6 17506499 18118659.3 16017127.4 5027676.3 6310840.3 6017408.6 6587736.7 9581293.8 5906892.7 7716188.7 5677120.8 6255490.9 6229043.7 6505989.2 5905381.2 4059913.6 7112528.4 6428915.7 5032600.2 5127569.1 4898829.9 5353426.7 5572954.9 17554062.6 19207283 15791554.2 16037343 10817064.3 10081749.6 5960908.5 6628896 6158512.2 6437266.5 4642986.7 4786336.7 5252879.8 7302564.5 7134813.5 4968856.6 4503722.4 5632455.8 5868805.9 6571091 5986679.6 5052354.1 6134829.4 12445431.4 6353963.5 5238151.2 12887756.5 11916882.2 4502789.6 5259547.1 7493883.2 5613740.5 5724751.6 3739663.7 4077518.7 6729324.2 5107230.5 7479225.7 6350457.8 4623329.2 6294533.1 13268691.9 5266135.9 5802887 22070840.8 5361237.4 6344722.4 5466417.4 10824390.1 21269909.5 15422819.6 19076086.6 20381568.3 14061758.3 17609597.3 6084336.9 4586365.6 4889703.2 4887300.4 6599733.3 5279980.5 5180722.6 5381353.7 5155230.9 6237387.1 7080521.1 4884542.9 5406614.2 6335359.8 5159246.9 6523789.6 6574803.6 5962915 7340806.9 6767307.3 18009356.3 5969429.1 6618998.7 8212409.7 6576154.9 5722900.4 5406164.4 6213534.6 8122265.9 8104176.2 6836673.3 6851541.3 6455221.8 5423889.6 0 5526567.3 5877798.5 5987772.2 5137993.2 6270682 5749321.5 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819997.5 708204 760560.5 747810.4 714976.1 0 362262.1 268953.2 405671.7 0 426322.6 429471.6 366286.1 473425 382295 358838.9 508623.6 409879.1 398869.6 307245.3 410257.7 372223 324987.7 403825.3 483055.1 352779.4 583888.1 601150.3 581102.6 500181.4 591791.9 655597.3 700824.1 656029.7 670056.1 477926.7 571978.9 695078.1 606625.9 493307.4 704867.2 507890.9 498794.6 527044.3 470174.6 228.9578_135.5 C18301 46-Dichloro-3-methyl-cis-12-dihydroxycyclohexa-35-diene M+Cl Unique NA 228.9578 135.5 4 228.9697_137.3 730576.3 160774.2 674314 403123.6 848575.5 776065.6 225378.4 877043.6 399271.1 226821.8 173587 647047.8 140701.4 217959.1 232152.6 950326.6 529659.8 261983.9 707092.7 226170.5 60852.8 158903.5 341749.3 916891.4 637988.9 473635.9 454066.4 436885.5 530122.1 1035602.5 403579.7 328551.3 834224.8 214339.8 900890.8 725359.5 410802.8 584404.8 641997.5 298003.9 563690.9 110716.9 481348 735379 297390.6 315926.5 422785.5 353266.6 477458.5 603035.3 775656.2 0 178109 0 0 0 67253.4 96770.7 0 80204.2 26425.1 28762.9 0 0 0 22799.2 129889 0 147386.6 188748.2 456287.8 762395.5 996362.4 1378606 1161445.5 501679.6 1020019.5 886587.1 679575 835487.6 246472.3 363816.8 1793925.3 598189.3 72664.4 730705.8 591203.2 0 345340.6 417341.2 679923.2 141406.3 746306.2 1082370.3 1351539.3 1551024.3 1209495.2 1772445.4 2708150 0 2291821.5 2362766.6 3667444.5 0 0 0 858183.6 597439.3 327725.1 409636.8 310691 292914.1 307081.1 410478.6 259706.1 367149.1 262802.6 297112.5 295436.2 271566.8 0 294131.4 270338.3 468617.1 307570.7 267144.8 246228.9 322312.3 0 274471.4 337039.1 0 333838.6 355626.3 317604.7 0 295675.5 266675 309524.8 364719.4 287947.9 349381.9 267525.3 284921.7 291060.8 271805.7 401283.5 365663.2 293222.7 448945.2 777777.3 571077 175696.3 279423.4 352775.1 0 0 450561.7 0 0 108103.2 0 368009.7 214985.4 520087.9 317683.8 651559.2 482848 323142.7 117441.1 584673 325765.7 372882.4 748542.4 161092.8 342942.1 696801.6 358252.1 979909.2 368042.7 694025.5 213015.2 402771 924266.7 592399.1 785979.9 1128062.5 0 240282.4 290913.6 0 275188.1 151956 1443777.6 683384.6 713401.6 461113.9 469260.8 529320.7 0 0 89379.5 231934.3 0 0 42933.4 0 0 0 23845.4 0 124298.9 0 37635 53399.5 0 0 178430.6 164552.2 128773.3 569482.4 784158.4 349542.7 50994.9 1621508.3 1087000 1282883.9 710719.3 566114.5 54147.1 388654.2 621644.3 49381.8 555687.3 1258101.5 166644.5 592045.8 560806 606710 1086017.9 834921.7 1609095.4 2258308.2 2369826.4 1296873.6 984543.7 1208262.2 228.9697_137.3 C12836 2-Chloro-3-oxoadipate M+Cl Unique NA 228.9697 137.3 4 228.994_294.2 5161357.7 1468206.2 799851.3 1326176.6 1516887.3 1115193.6 1100678.9 1097063.5 1115945.7 1488653.3 1962224.5 1285358.8 1433499.2 995361.9 981034.3 1006834.2 2163144.1 1661614.7 1303434.8 1378457.6 1302310.1 929685.8 785758.7 925930.1 993288.3 1003867.1 1063270.1 1102756.3 1418088.8 1158808.8 1093402.7 1517944.5 1310931.6 1392809.2 806519.7 931862.4 1595439.5 1280204.7 928008 1094586.9 872068.2 1472683.2 1381093.7 1303547 1441774.1 852317.5 1068571.5 902498.8 922982 1273044.9 749739.6 983579.4 319278.8 1337234.4 1198988.7 1138689.1 2287384.4 1813393.3 985994.8 1472601.4 1509104 1127890.4 623214.1 1002120.4 1091023.7 841081.8 1070009.2 887122.2 1510485.9 3275871.5 1509190.3 2026181.1 1818312.6 1004594.9 1241642.9 1034419.4 1039585.6 845947 1565915.8 1807523.5 2870052.1 1124177.4 611545.7 1013519.1 1574657.7 816981.6 749912.5 751198.5 804951.5 1596716.7 739638.7 1200814.7 607011.8 878461.7 1379187 566462.9 977151.9 1783677.9 552897.2 872798.9 715456.8 934242.8 824394.3 801398.9 1267936.7 1995456.6 610046.5 1166441.8 1397589.5 1780252 904250.8 1960374 1514051.7 1920818.4 719001.2 660803.1 992039.9 946988.9 1494818.4 1249653.9 588155.5 1560540.1 924018.7 1351130.6 1365123.8 1015623.5 2486784.3 1433880.6 1092408.9 834067.8 674835.4 1533694.7 1137761.2 2146176.9 804274.2 774997.4 1345069.1 2710174.1 834995.9 1258313.6 785057.5 452171.5 550583.6 1000781.1 605055.1 1292494.5 1272679.9 2782761.6 758620.1 967219.5 2316232 798918.6 1349011.5 697813.7 505505.8 736486.5 1369799.4 744074.6 717583.4 438867 987728.6 879419.4 1833083.6 1752583.8 1154265.4 400237.8 2121848.5 924618.5 655953.5 1584017.5 1540459.6 675778.2 1108024.8 830627.2 837417.1 851761.4 2244673.5 584225.6 1757216.8 1304621.1 2731388.7 1108532 857536.9 751601.4 879269.8 2401826.3 908642.8 1181126.6 1303289.4 2183211 1354554.7 1039428.3 1135581.8 2134764 699921.5 1402319.7 2094523.3 1547509.5 769746.2 913265.9 1180118.3 1781506.1 611869.7 1453652.3 881174.9 1450687 1802160.7 895691.3 883016 686699.7 593919.5 1855827.2 3072078.6 1776095.6 1195938.5 513302.8 1032612.1 1395294.9 884613.9 614988.2 2067490.5 2229252.2 659595.6 1074291.1 2384955.8 1756081.4 891939.5 1458541.5 1490290.4 709271.1 1777461.8 1337629.3 747394.6 536598.3 1455460.6 1172703.9 492635 1156179.9 774450.3 1480096.3 554743.7 1982359.1 796148 2357486.8 807439.8 890746.1 469902 228.994_294.2 C13844 DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one M-H Unique NA 228.994 294.2 3 229.012_20 0 596021.4 0 0 0 608472.3 0 76599.6 0 77315.8 3650927.2 0 2137721.3 1798622.8 1554847.2 0 0 298260.7 2205580.4 660073.7 368289.1 0 0 1559798.2 346116.7 0 0 0 190197.6 0 123453.7 0 0 1547812.4 0 310161.7 1072805.5 911066.6 0 685283.5 13002.1 815357.1 146833.8 0 0 512318.5 348952.6 0 0 0 1640594.5 2475783.4 1707549.1 23234.9 68699.3 134701.1 90630.4 38638.6 98290.5 94528.9 104721.1 133953.6 181383.8 58688.3 108510.4 195002.9 105082.2 76440.4 194979.3 144723.3 87454.6 79516.9 98228 114430.9 1861006.5 4569462.5 317309.1 175298.2 146725.5 99416.1 317444.8 146180.3 257240.7 117148 48453.9 122675.5 82403 1231208.5 115460.1 2985021.3 153443.2 146977.8 114994.8 35010.6 70404 231564.1 154623.8 356294.9 355628.5 1797202.5 2889831.4 427774.2 430016.9 215062.8 330842 204481 348357.7 152866.6 224827.6 271217.3 336631.8 312797.1 355618 129645.6 309376.8 134212.4 291221.3 89656.9 71710.9 50323.5 126190.4 216299.5 122512.1 540748 155865.9 100132.3 463194.2 77271.3 0 198255.9 28453.9 0 283011.6 316248.6 667058.6 0 167525.9 0 113423.1 187250.1 308047.5 177195.5 203433.3 149888.9 389220.6 416944.4 575269.6 2912605.3 3619800.8 231997.8 2220106.9 0 110419 23593.4 163437.3 0 0 60545 0 0 24913.5 0 656269.8 2246201.6 49739.5 0 0 453664.3 65866.4 0 36206.8 2420898.9 82089.8 4029068.5 59795 0 122949.4 165431.2 96914.9 133768.9 60220 0 98954.4 24341.1 121107.6 53745.4 174373 1718132.2 154739.2 67349.7 53368.5 65984.7 107439.6 168838.7 157192 83587.7 466458.1 485359.6 331753.3 326351.1 278249 248459 179946.3 251007.4 182584.9 0 197212.7 212380.2 188857 6100876 321999.8 280246.9 370129.3 208887.7 436719.8 185152.1 193659.5 227536.8 166260.5 184823.1 202220.5 239353.8 1137055.2 2392755.5 383809 225880.2 183635.5 445563.7 188155.3 363025.6 215821.5 995806.4 173323.6 172055.5 0 144376.8 272759.9 194187.6 1268331.6 179093.7 152834.5 153644.3 155315.8 211882.3 210024.5 266745.2 240258.1 229.012_20 C00117;C00199;C00231;C00620;C01101;C01112;C03291;C03736;C03737;C03906;C06238;C06239;C06441;C06814;C18655 D-Ribose 5-phosphate;Ribose 5-phosphate;D-Ribulose 5-phosphate;D-Xylulose 5-phosphate;alpha-D-Ribose 1-phosphate;Ribose 1-phosphate;D-Ribose 1-phosphate;L-Ribulose 5-phosphate;D-Arabinose 5-phosphate;L-Xylulose 5-phosphate;alpha-D-Ribose 5-phosphate;alpha-D-Xylose 1-phosphate;beta-L-Arabinose 1-phosphate;L-Arabinose 1-phosphate;alpha-L-Arabinose 1-phosphate;L-Xylulose 1-phosphate;D-Xylose-5-phosphate;Demeton-S-methyl M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;NA;InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N;InChIKey=YXJDFQJKERBOBM-TXICZTDVSA-N;NA;InChIKey=PPQRONHOSHZGFQ-WDCZJNDASA-N;NA;NA;NA;InChIKey=ILXHFXFPPZGENN-QMKXCQHVSA-N;NA;NA;NA;NA;NA 229.012 20 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 229.0175_36.8 2808724.5 3137508.8 2398181.3 3086902.3 1444082 1540698.4 4960514.3 1582574.2 3485682.3 2342939.2 825629.1 1525013.6 2373090.5 1764571.2 12579397.1 4588996.3 0 1809000.8 8457653.6 2183135.9 533934.3 1658945.5 5203339.1 1072455.8 1149244.9 2490174.3 4068883.4 6657529.7 1693777.5 1071724.3 0 2113092.7 879549.4 432470.5 6103842.4 962670.4 912970.5 878151.4 9331737.5 937525 2620800.2 948966.6 13963584.1 724895.9 1175619.7 2507465 6511927.2 9268472.8 2904267.2 3094242.8 4494930.5 3575959.3 3617992.2 2956722.4 5307775.7 851526.9 1171488.7 1060187.7 2735877.2 1945699.4 1635425.8 642363.2 704129.7 4684502.6 1617986 1980320 1714331.4 1259683.1 0 776710.3 479595.2 3725611.7 1817988.4 8136600.5 4019993.9 5095520.2 1397606 1685962.5 1903122.9 2225598.3 7402848 2154085 16723033.8 2959427.6 1678314.6 2214772.2 1307882.1 12268933 2648549.4 899263.9 2015360.1 8332254 1340987.4 7726970.9 2793775 2054518.1 1432864.4 3943372.1 3499262.3 4611322 5784697.5 6229249.3 6824882.8 2596161.9 1399580.2 1759997.8 2126896.7 810864.6 3290651.2 0 5285864.7 2352126.1 7764635.5 2224826.3 1957002.7 889211.1 3929535.3 690940 553039 2867478.6 0 1782488.2 769023.2 6976060 112263.7 2606817.4 7522376.2 601944.6 1855917.7 0 1333728.2 4282647.3 4237698.3 7349807.4 1385407.9 3264748.4 1533905.7 0 2205018.9 1408928.8 2939884.8 2193528.2 0 1389573.4 4297148.6 2135651.6 6724356.2 6159401 5697848.5 2630391.9 1892327.6 2354917.8 664069.5 533783.6 911688.3 4006640 1459892.7 1803621.8 1466386.5 1558069.8 1600437.7 2832573.7 723847.6 1199491.1 980370.5 12405893.7 711972.4 12460350.3 3577144.7 1866101.9 889232 7249632.4 1450238 1914887.3 2158689.1 1193681 804868.1 1776031.2 3718384.4 1288574 3991577.6 5876049.9 11347266.9 1208369.9 4716454.6 10982074.3 1914200 10087226.6 3136885 4832588.3 2203586.2 8459607.2 1044665.3 5367368.8 1411605.8 1128727.3 3241438.3 3475045.4 3035152.1 4486330.3 3096113 3446754.1 1175175 1872730.3 1613693.4 1540238.5 826394.5 1282930 756813.8 1717982.4 1773286.8 1815986.7 5367728.9 0 4197109.2 1048317.9 1025949.3 0 2085495.1 1686506.7 1946519.7 1418600.5 4139173.8 3682382.3 1699701.3 12676933 1257761.5 4555867.5 1375545.9 2932443.5 727691.6 3251552 1961613.3 1471373.8 11413360.4 846739.8 4733590.4 14671120.5 2494006.3 1351828.4 8073672 0 581427.7 3753533.2 3813088.1 4963561.3 5294593 229.0175_36.8 - - - - - 229.0175 36.8 4 229.0379_295.5 1362907.2 1533754.4 1252523.9 1060745.6 1416149.6 144678.1 893179 1800148.6 766583.1 0 119776.2 1446869 444884.7 1417100.8 492603.5 736826.8 920409.2 604654.2 216839.2 1394634 936694.5 141099.1 764002.8 697411.3 1199677 982014.7 1499956.9 649154.4 426504.5 1083818.6 481512.9 621527.6 597407.5 529988.7 523883.1 478763.7 623907.6 536638.5 1720589.4 1047904.5 768784.9 254199.6 1457556.8 1144461.1 164018.5 237769.8 549622.1 805756 1094876.1 681361.5 958092.9 1520419.8 1653535.7 0 717072.5 935616.8 627794.7 1131815.3 681109.5 1613581.1 337633.2 625260.2 871308.7 633933.5 871805.7 714835.9 802090.7 1242641.5 526800.1 701590.6 717798.1 779693.8 1154669.2 773738 861731.6 729043.8 670454.9 861407.3 603086.3 465198.4 595176.4 571645 673940.9 728631 1138903.9 1200599.2 798280.5 842310.9 612082.1 1354535.8 0 1020487.8 782809.6 838455.5 697110.6 535093.8 679095 1034732.3 577197.4 964071.7 764647.3 662772.1 617733.6 778087.1 0 616671.4 868259.3 614892.1 695794 590087.8 660086.5 466225 604266.5 640902.7 520662.3 779068.7 554078.3 608096.3 634235.9 1022775.9 738898.4 590997.4 777362.3 767312.8 699796.3 688758.5 797844.2 700950.2 603223.4 729366.2 778575.5 671630.7 0 990517.5 656949.5 632039.6 775785.2 2479027.3 709455.9 687906.3 751187.3 672479.4 687128.3 734499.3 624243.5 1330969.6 628753.8 722424.3 638592 462200.2 0 400007.2 376464.2 387661 967423.4 397979.1 408521.3 598275.3 224837 366178.3 405026.3 331902.5 342370.3 448793.3 549144.7 0 892772.4 587155.3 1966285.1 1005851.2 1098958.8 351224.5 802883.9 536751.4 1872234.7 775603.9 2014740.2 1064024.3 1387296.7 887968.5 925198.6 691924 1862906.8 498046.6 646790.6 596546.9 752789.4 1370293.7 852250.4 1848391.6 286169.6 1098599.7 863776.8 693603.2 979768.4 1290402.4 607474 1583160.2 1283339.7 536493.2 1305516.7 1271863.8 966623.3 0 767090.4 1140392 255300.7 1772412.4 438507.8 737551.5 1018430.4 909836.3 0 825135 153341.3 481284.7 1100113.5 1454718.4 1032373.5 811726.6 993155 856093.6 562987.3 1219125.5 271438.5 1099928.9 137708.3 399739.6 286171.9 1568459.4 886473.6 810536.5 305716.1 75271.6 969377.8 1337759 0 1191894.7 0 829123.2 227724.4 219350.7 1448618 995840.5 557265.4 2199046.3 1596912.8 229.0379_295.5 C00647 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate M-H2O-H Unique InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N 229.0379 295.5 4 229.0381_175.6 1065169.6 404413.9 288183.8 476318.2 558070.4 374627.6 607876.5 384776.3 558336.1 0 528327.4 455939.9 472475.9 384652.1 618162.7 445476.6 546296.1 617969.7 657667 516022.6 495748.1 610554.5 560551.3 555400.6 436148 1075696 385026.3 859230.6 393312.1 508454.6 639857.1 588831.6 511154.9 541554.2 421286.5 608939.6 348101.2 637072.7 620810.1 562208.4 539827.7 509147.5 665627.5 454762.8 0 563183.9 637191.1 638024.3 291623.6 298781.7 350601.5 381504.5 597421.7 0 495477.5 771879.4 1085214.3 662104.7 563426.1 0 120339.3 404712.9 522285.6 665264.3 382039.5 699382 416388.2 556470.1 479295.1 524161 287352.8 376990.8 690796.3 699070.5 562580.3 350488.3 483544.9 328320.5 604831.9 629469.6 578187.3 849350.3 421981 243788 531054.1 627047.5 579684 705406.8 447973.6 476734.1 634266.2 512471.3 460142.6 635912 655422.9 690727.6 701216.9 386532.2 387904.5 331377.6 233917 0 246839.8 481793.1 0 436428.1 296550.8 642923.3 425103.1 749276.7 569811.6 554832.3 706532.2 310542.6 462562.7 309203.6 723397.5 494892 591997.7 230277 590453.8 783712.3 738826.8 262441.1 729364.7 605700.2 664784 517618.3 616482.4 592402.4 472572.1 596293.2 0 557680.5 685532.4 869813.9 555455.4 0 505487.2 569173 515573.5 727696 638261.1 497216.7 825508.9 618928.2 260423.5 616059.9 294106.2 445006 0 605682.3 659938 635046.1 730840.5 564445.8 510632.7 563291.6 501372.5 668785.9 663130.9 392787.8 598031.2 525322.2 436688.3 0 625193.9 736914.3 506406.9 468489.9 445669.9 524597.9 595816.9 437829.4 305538.3 549969.3 173828.8 588794.1 777877.6 514827.6 565444.8 338391.9 317093 465014.2 591429.3 373509.1 734122.6 479967.1 185625.8 500352 731926.8 772556.3 473698.8 1134067.7 848153 377364.1 472490.7 567741.8 258111.3 400847.5 358709 420202.4 470041.6 178295.7 594601.9 523836.3 765700 480392.9 394215.2 308139.7 484745.3 605169.5 0 373823.2 541006.9 305429.8 457610.6 354478.8 465288.8 866156.7 501957.2 679329.9 461256.2 816480.5 612261.1 373960.9 499115.7 869731.6 651964.4 897542.2 886764.7 520334.3 470347.1 518511.8 506843.3 800990.8 0 587422.1 0 655196 638189.1 706900.8 351693.3 407410.6 346878.4 667786.5 741078 229.0381_175.6 C00647;C10742 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;Tryptanthrine M-H2O-H;M-H2O-H Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA 229.0381 175.6 4;4 229.0506_43.1 472545.4 737348.7 0 436989.1 693107.5 442900.4 639801.2 0 741959.5 602028.8 665677.2 748433.2 554301 713700.5 655867.4 433303.4 0 701545.7 1249288.1 918732.2 631089.6 711419.9 630692.3 700629.1 910257.6 0 1782301.3 977171.3 861964.3 750743.9 0 0 808646.2 610079.5 659355.6 906672.4 676699.7 872267.2 654829 708889.7 692304.1 727162.6 697600.5 950355.3 478267.9 0 458312 808785.2 0 0 0 0 0 0 757469.6 579115.3 411815.4 490385.3 1047015.8 421536.2 910435.8 658606.5 582570 668187.1 1081188.7 608340.7 870015.6 485947.8 1161875.2 856854.4 594208.9 796619.5 801969.8 649633.7 0 0 420671.4 656381.2 448876.9 0 679076.6 0 1187601.7 572670.8 945891.6 586370.2 992017.9 1012772.5 368442.9 856348.6 436648.4 836190.8 697940.6 654707.6 764584.6 673260.5 900836.7 1056017.6 0 0 0 0 0 1132321.6 136401.6 554544.4 736578.3 906857.6 0 696132.6 776468.5 682589.9 957463.6 656730.2 697932.6 707020.4 1067942.5 633450.3 1028231.3 828720.3 1220419.8 536216.2 728097.5 0 603850.3 754853.5 576466.3 719524.7 573988.5 663179.9 1176848.2 0 537691.6 779881.6 1094870.9 0 532516.1 454089.8 784435 0 0 798939.7 906709.8 423503.4 0 686985.2 382228.9 0 0 0 156284.6 467353.3 1231075.9 519058 858244.9 736320 0 588865.4 683587.3 0 943845.7 0 705630.9 844502.8 948636.1 0 841935.8 902937.9 764430.5 0 756304.8 798042.3 1022339.3 587269.6 697018.9 560423.1 742508.5 0 0 0 884794.2 53928.2 857759 654959.2 519875.1 853748.5 965069 667122.1 0 786719.9 0 703219.5 754430.1 591083.3 847533.7 0 0 594502.9 0 0 825262.6 806792.3 0 144815.1 1018395.9 0 443434.9 0 656595.8 865323.4 899569.8 903036 880529.3 888418.3 996432.8 598106.4 908861.3 750217 0 1061622.7 305960.8 777793.9 0 0 454652.3 670619.5 565252.9 849597.2 725606 998187.8 841871.2 610932.7 0 656769.5 660723.6 512117.8 616247.8 0 322910.2 0 850474.5 1025282.6 0 871892.2 448050.4 0 700262.3 229.0506_43.1 C06356;C07718;C07725;C09049;C12085;C16263;C18216 246-Trihydroxybenzophenone;Phenyl(246-trihydroxyphenyl)-methanone;2-Hydroxy-4-(1-oxo-13-dihydro-2H-inden-2-ylidene)-but-2-enoic acid;2-Hydroxy-4-(2-oxo-13-dihydro-2H-inden-1-ylidene)but-2-enoic acid;Visnagin;Bis-noryangonin;23-Dihydroxy-2-carboxybiphenyl;4-Hydroxyphenyl-4-hydroxybenzoate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 229.0506 43.1 3;3;3;3;3;3;3 229.0539_39.2 16595119.5 45520305.8 37083171.8 35399869.9 0 63539162.8 56687454.3 148234838.1 5878602.3 71463546.9 19993692.4 0 18005203.8 0 0 65350486.8 261787203.2 0 0 0 0 0 52696317.6 0 0 38139619 38620596.7 0 0 21241147.2 339915834.3 177143856.1 0 0 0 0 0 0 25624322.1 39537457.9 2554484.9 0 0 0 81334747.3 92986994.3 77776856.5 22192563.9 37925017.3 34755512.8 65396129.9 68557284.2 49149979.9 45316643 2413534.8 8192827.8 0 144561 0 80749577.4 109879498.7 43077561.5 5715756.7 2301278 110321694.6 933454.2 0 0 25442.3 11146126 38825011 50942797.7 5075245.4 3563643.5 48339514.4 50237976.7 42379066.6 4975474.4 1041840.1 225215957.7 8510937.2 209136774.8 43282258.6 0 13876411.9 0 15353236.3 37874864.9 107967168.4 8687426.8 38307941.7 10003710.1 30263859.8 3822958.6 0 612415.2 18112883.4 47703589.6 43532051.1 78587975.2 24056074.3 17411018.8 17611319.5 23957962 20137588.6 20826993.4 12671592 6630371.8 49921546 6053373.2 11531695.4 16204336.3 12584054 8337019.9 6776556.4 8419722.9 33927780.1 12110584.7 6967134.2 18444275.3 7520985 12833396.8 8722138.8 18490725.8 6670216.7 10251716.6 11268715.8 8151205.8 6611621.1 0 7252997.4 553467190.2 20840531.1 22316673.9 7086393.1 452787256.5 11948590.1 0 16987938.9 59001529 26845743.4 9706950 7674179.5 15219431.2 32706572.3 9845623.8 20323314.3 20025385.9 22374748.3 7250475 0 2550034.4 0 0 0 0 328016084.5 0 0 52040098 0 387693739.3 0 0 0 65420976.5 0 0 6864196.4 321294453.1 0 0 0 0 2112397.7 0 0 51198193.8 195915575.9 62490611.2 9374159 28618045.8 0 0 779686.5 0 0 0 159510352.4 0 332077105 0 0 2522432.5 0 60608790.5 7013413.4 6538100.1 8310546.9 46271235.9 25868649.2 24452497.9 233363861.3 48586348.4 0 267931491.2 30086233.8 149435149.4 860100.3 12727394.5 0 0 0 0 3460565.5 0 8834355 0 183771627.4 0 0 31984451.1 23779056.9 24695946.4 45615939.4 59520855.3 0 6080174.1 0 0 0 0 240443423.7 0 0 0 0 74568349.4 32414363.1 174125409.6 0 0 0 27518868.1 26410482.8 55947098.3 18121010.4 229.0539_39.2 - - - - - 229.0539 39.2 4 229.0718_136.2 583056.1 397056.1 566346.4 198849.9 496449 342256.3 315235.9 586802.5 280207.5 0 528378.5 189292.1 357002.8 286911.2 416854 362197.9 576842.3 491761.2 0 372401.1 0 704678.5 411342.5 304827.1 508060.4 385715.6 442931.6 478838.3 285973.1 558305.7 578409.3 663560.2 523470.1 401765 325765.5 256261.9 336744.1 592622.2 374953.1 308821.8 562661.6 252009.6 482480.8 444545.2 0 555117.3 115560.2 394402.3 487695.2 301121.9 460573.8 697999.3 412072.6 0 558598.9 366258.7 432807.6 458703.8 216448.4 0 0 295483.9 377615.9 611764.9 390872.8 502139.2 578573 450139.6 281181 368955.9 191746 356469.7 272518.2 623434.7 467594.4 503952.1 427800.9 312581.7 301658.2 498062.6 299254.2 373271.1 257551.9 358086.6 408315.3 390609.8 611939 349128.8 517351.7 314553.5 390973.4 672371.6 519217.3 699410.1 488513.4 590580 117245.4 349106.2 299239.2 475224.6 355289.9 0 386652.1 236947.8 0 623498.1 521901.4 383018.4 384804.5 590176.7 151120.6 31554.6 516685.5 612351.1 0 558570.1 486127.1 584598.5 513383.9 551384 435950.7 548269.8 562242 283356 470970.9 524205.9 338439.9 539283.8 439071.9 421765.8 514761 345354.9 0 447367.4 293624.9 571283 437344.9 286392.6 361326.2 467005 401332.1 299096.9 397233.7 188228.8 631237.1 365158.6 376225.8 358020.2 409141.1 494230.7 0 349757.4 639637.9 348862.5 508274 328514.1 155791.6 487026.5 376450.7 483167.1 567753.7 322067.7 585348.7 248172.2 244742.3 0 447338.6 734024.5 519846.2 472001.9 554308.1 373706.8 521723 489898.3 450616.4 170763.1 252723.4 407333.9 564277.8 343747.3 367088.3 437349.3 441134.2 452563.8 551430.4 323506.3 289254.3 768314 344778 402388.2 267070.1 272572.8 514715.1 286734.1 448033.6 379975.4 352366.2 563764.7 340396.1 320584.1 338849.1 703279.5 480158.2 0 323446.5 332352.9 596123.8 540357.5 547533.4 452373.2 469373.7 323692.8 333116.2 286596 247230.1 360701.5 548187.3 293150.8 630136.7 412278.8 414691 439120.8 412795.8 147157.2 211332.4 389035.9 385779 456631.1 434558.1 543644.2 165270.9 578636.6 703068 464683.9 298146.7 414738.8 239330.2 485068.7 0 382636 553293.2 467146.2 293082.7 369692 684506 445997.2 410798.8 229.0718_136.2 C10715;C13684 Paeonolide;Clindamycin hydrochloride M-2H;M-2H Multiple NA;NA 229.0718 136.2 4;4 229.087_59.3 30970185.4 9017214.5 38818336.3 37636571.1 0 0 2190644.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2178578.5 0 0 40324643.2 40082504.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39609945.6 40687859.1 9844997.3 10838548.4 48647875.9 45411463.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43764491.2 45163200.2 0 0 0 0 4185296.3 0 3602148 0 0 0 0 2942476.1 0 0 0 4209871.4 0 0 0 0 0 41876149.2 41296865.4 10426109.2 6266759.6 34769185.2 33643899.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34043342.7 0 0 0 0 0 0 0 0 0 0 0 4730519.6 0 0 0 0 0 0 0 0 0 0 42150361 43229420.5 6890676.7 0 3143447.5 0 0 0 0 0 0 0 0 10200947.6 0 0 0 0 0 313467072 0 0 0 0 0 0 0 2195366.9 175534.1 0 0 7334120.1 0 0 0 225222147.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6853822.9 6229077.2 0 4932368 37960083.8 37652701.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46921901.7 0 0 0 36863647.3 36103624 0 0 0 0 0 0 0 0 48458908.5 0 0 0 0 0 0 0 0 0 0 37486753.3 35808419.6 4768425.8 25814314.2 229.087_59.3 C01517;C08762;C09918;C09947;C10253;C10255;C11492;C18080;C18083;C19141 Naproxen;6-O-Methyleuparin;1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone;Aucuparin;35-Dimethoxy-(11-biphenyl)-4-ol;Kawain;Kavain;Demethylbatatasin IV;Dihydroresveratrol;NOPM;2-(2-Naphthoxy)propionic acid methyl ester;Osthenol;Demethylsuberosin;7-Demethylsuberosin;Pindone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA 229.087 59.3 2;2;2;2;2;2;2;2;2;2 229.1082_127.6 202379.3 262485.4 0 147461.1 105243.5 390993.6 174715.1 406344.7 323101.7 234784.4 285223 154220.2 448350 211138.9 130074.3 91047.6 266489.1 369503.4 363797.6 391425.9 248355.1 267468.3 249689.2 453960.8 381061.3 426135.7 250179.2 210337.8 193069.8 289669 378818.6 194996.4 253583.2 418390.8 155436.3 281249.5 183910.5 216180.9 521338.1 365439.2 207483.6 308837.7 313053.5 284879.3 0 245739.3 229789.7 229244.5 254962.4 222305.7 360410.4 297273.9 199114.3 0 213069.2 173141.3 117381.5 223043.8 324155.9 277731.9 176827.5 210376.6 269342.3 276331.9 179622 138058.7 382920.3 351870.9 246144.3 204133.7 207013.1 340568.4 447862.1 555353.3 427518.2 84898.7 357129.3 363248.8 269661.6 270809.3 373543.3 152696 357696.1 209211.7 230859.7 244077.3 264249.5 253130.8 204749.4 191559.2 475657.3 349193 351558.8 224454.4 488288.6 317262.9 277605.4 319419.3 295216.2 150407.2 234747.7 0 0 180306.7 280049.8 331923.8 224454.9 403236.9 272995.3 267689.4 261618.5 329044.8 301603.9 259090.2 246580.8 271948.7 273882.8 362141 351852.5 138024.5 332521.5 413009.4 188144.4 230489.4 246558 212880.9 123494.6 343396.5 244991.5 358992.2 329453.1 82619.2 275886.3 225617.7 195431.7 373709.2 657828.1 277130.1 348420.4 164087.2 126682.7 260432.6 260262.4 180904 315938.4 281276.4 224337 313324.5 485569.8 175671.5 0 308957.1 317831.1 399118.5 159614.1 346898.4 471482.1 310608.9 267410.6 378214.2 301849.7 93769.3 227103 382125.8 245420.1 183569.3 176172.7 264797.3 168999.6 203871.2 274110.3 245635.1 186818.4 328780.5 297541.6 368115.3 178085.2 329794.5 266570 313470.5 322866.6 368279.2 219270.4 98680.4 180271.8 358278.2 280357.3 106697.5 506775.5 250604 200230.9 207859.7 187562 213909.9 367649.9 479547.2 352247.6 241959.8 456211.7 311195.7 174199.7 165712.7 240729.3 174103.5 189327.9 170098.5 294574.3 493877.5 243164.2 298841.4 264954.6 265238.3 175799.7 266210.8 181993.9 134017.7 321738.8 534152.1 227208.5 194448 363887.1 201855.6 289237.8 202952 324848.1 386543.6 219013.8 125605.3 219802.7 209171.9 367747.4 172674.6 321660.9 534716.2 352294 262966.1 214513.9 255498 336621 463585 286517.9 352431.6 368656.9 156132.9 345338.9 311468.8 348198.6 229.1082_127.6 - - - - - 229.1082 127.6 4 229.1234_99.9 0 75987.6 0 102545.2 69025 63026.4 216903.3 80580.1 134870.8 108904.1 143870.3 87221.2 89199.2 0 68486.3 121586.4 75088.6 94949.4 545635.9 60343.9 0 111715.5 202392.9 168130.5 119825.3 135120.1 92650.7 430729.5 95146.3 157438.4 82512.2 84159.7 165209.7 62413 105827 145416.9 158082 116214.5 126050.5 118148.4 100507.7 140694.1 0 63309.2 0 61091.5 59472.7 122127.3 91984.5 104957 87035.7 30028.5 114187.2 0 71554.6 34650 0 0 306923.7 118564.2 234645.8 76675.4 14637.2 103604.7 240559.7 118794.8 0 49622.5 276552.6 76501.4 216586.4 77717.5 187454.2 0 94663.6 83262.4 48395 200454.2 39233.4 185010.2 0 183387.8 129695.3 468.3 259775.9 0 224408.6 113542.9 77247.9 62039.8 0 86661.9 0 184159.1 21732.5 0 209655.1 66848.5 0 0 186061.2 0 0 265799.9 92081.9 78405.6 65883.3 109578.3 178100.5 232411.7 30598.6 21176.6 68589.3 0 80812.5 41216.3 402434.6 0 117564.1 72015.4 196838.7 0 67825.4 0 0 68340.9 28792.2 130945.4 56632.4 192460.7 209502.8 98983.6 182559 79761.5 188501.9 75751.5 120896.4 0 83926.5 185016.6 219313.9 86711.5 196263.3 92133.6 268656.3 76656 0 137644.5 0 80078.6 0 64394.9 0 362192.5 280691.6 112115.7 0 0 0 0 70944.4 123559.8 123183.8 140834.2 111780.8 436232.8 98076.9 175203.9 129859.5 40254.8 84921.7 22158.9 91911.8 55762.2 44715.9 0 152240.1 0 123125.7 134976.1 141351 137836.2 156319 0 0 60322.8 97071.6 0 106592.4 149324.3 96057.8 0 0 0 74177.8 164820.8 102476.1 119629 35831.5 63937.7 77635.6 113285.2 108959.7 61350.8 277363.1 34605 119283.1 121348.5 0 51089.8 0 56706.2 0 136433.5 118248.1 0 0 290656.4 0 291117.7 0 66928.6 52450.6 189334.2 0 0 345018.7 125154.5 44002 0 0 0 93581.2 132341.5 0 77188.4 0 0 89795.6 119178 90381.5 228557.3 0 0 0 0 45292.7 229.1234_99.9 C09387;C09406;C09658;C15134;C16943;C16960;C16988;C17885;C17913 Dehydrocostus lactone;Eremanthin;Dehydromyodesmone;3-(1234-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone;Curzerenone;Furanodienone;Linderenol;Linderene;Atractylenolide I;Isodehydrocostus lactone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=ZVMJXSJCBLRAPD-UHFFFAOYNA-N;InChIKey=XVOHELPNOXGRBQ-IKVLVDHLSA-N;NA;NA;NA 229.1234 99.9 3;3;3;3;3;3;3;3;3 229.1445_114.5 690868.3 592726.8 529588.8 530052.2 603634.7 826925.4 448913.7 411741.6 1351252.6 807199 1211365.7 734979.1 892385.4 434947.1 845847 515577.1 651658.1 918595.8 979163.4 617358.2 624696.1 904136.1 509100.7 753576.9 738839.5 466178.2 563534.8 965804.9 1036361.7 1344900.7 535316.8 679057.8 998640.6 663556.4 560433.9 783671.7 760686.7 700084.8 514270.8 1006960.1 855565.6 786027.5 1049113.6 664138.8 756431.2 810054.2 605686.4 612521.2 434289.9 543339.9 730432.5 556096.8 438812.6 469551 1157827.4 779100 806308.2 776354.2 981632.5 618711.9 736268.3 1130298.1 721011.3 815967.9 928775.2 943943.9 378833.6 758317.6 956042.5 1471584.3 729225.4 892887.4 682991.8 701430.2 587024.1 526321.5 909938.2 669866.8 908935 804229.8 845731.2 783787.5 954898.7 660867.7 936801.7 363890.6 860805.2 686659.3 658212.6 1002788.3 381172.4 641154.9 503884.4 717019.1 502885.4 796291.1 788018.2 418095.2 384487.1 607073.1 572403.4 463123.9 494484.8 857780.6 953555.9 957703.2 665059.7 696296.2 1166005.2 927352 876590 777996.3 1066932.6 564285.9 835951.8 711134.4 977664.1 636503 862294.3 1241676.5 550011.6 630091.1 742748.9 435326.8 718614.3 1005269.9 465717 572004.2 588860.3 834119.8 677694.7 1221907.8 635333.2 834690.3 667566.8 1164020.4 683002.4 473001.3 1098800.2 875429.4 707635.7 782520.1 476551.6 439133.2 699726.7 1011655.7 599393 502342.8 580960.5 565038.8 662888.6 264209 636460.8 557174.3 1079494.2 695885 753186.2 801589.6 693400.2 664351 794849.9 704716.7 623816.7 849159 1071435.1 937269.3 839911.9 1345832.1 745565.5 803643.1 880501.4 636356.3 670949.3 454542.9 299865.4 585279.4 717772.4 621711.8 972115.9 757790.1 681988 829816.5 1080826.9 539683.6 826488.1 694420.1 1158348.2 564911.7 770983.9 904448.6 671153.5 590524.1 852499.2 729038.6 1205045.4 530242.9 751438.5 415954.2 436088.1 673100.3 504816.7 497595.5 972652 966795.8 827814 1067789.2 742231 811911 812889.1 670102.4 452290.3 698337.3 1207081.2 777064.9 567235.1 1149200.5 974608 717062.3 726340.3 867632.3 796045.6 958023.5 438905.6 440298.2 836247.4 707380.7 971786.9 550363.5 918054.1 599332.4 933990.4 554528.7 567054.8 889601.3 296141.4 1232967.4 764817 784122.4 777685.8 867256.6 412499.9 822239.5 648496.3 417139.4 394434.7 439347.1 715072 229.1445_114.5 C02678;C14523;C19143 Dodecanedioic acid;Diisopropyl adipate;Dibutyl succinate M-H;M-H;M-H Multiple InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N;InChIKey=ZDQWESQEGGJUCH-UHFFFAOYSA-N;NA 229.1445 114.5 3;3;3 229.1808_96.1 531381.6 420140.9 430057.2 432477.9 799389.7 1157571.8 784748.6 805894 1021642.7 1488753 1079647.5 600598.4 999537.5 668309.3 827282.9 808331 703835.9 1083427.1 1464511 1014970.8 915455.5 836912.6 699910.1 770010.7 1005879.3 275342.5 354275.5 881316.2 1136095.2 1031563.6 612605.4 876574.4 1013577 661072.4 838746.6 837420.7 1051703.8 1018591.8 792834.9 1188728.1 699880.6 925950.8 1374805.8 965884.4 1169115.7 862306.5 829046.3 944001.1 394962.7 412673.6 569930 516567 534452.6 527078.2 1462507.9 1137359.2 817811 975961.6 670990.3 995090.6 1269276.9 1417530.9 757212 1172847.4 1016773 1173538.3 931388.9 563708.6 807240.7 948672.4 1302062.8 1361776.9 704126.7 496007.2 509612.3 302761.7 643706.9 712805.5 745037.4 944521.1 655555.9 1067595.6 1022405 781988.8 968999 910499.1 888605 724950.1 1254818.2 940024 803228.4 498407.6 748996.2 666636.7 931436.6 812515.6 1201845.7 392649.9 474494.5 550595 385075.1 472997.6 384900.4 931825.1 855579.7 936891.1 658819.1 958462.4 891256.2 1292854.1 947417.4 565667.5 1084022.6 925399.8 1265097.7 889255 1497246.4 731687.4 1133401 925461.4 631759.6 1004888.2 832834.4 463434.8 810159.2 1302068.8 872188.3 747999.2 801886.9 975996.5 741677.2 1098425.8 1467977.6 1015307 758302.6 819539.7 708233.5 532870.5 870046.8 863313.6 750429.5 1227098.7 875598 891182.8 780926.2 1253953.7 534461.6 433926.2 594727.6 484843.7 444445.4 287776.3 807017.5 579186.4 1253436.1 730885.4 772780.4 734073.8 701176.5 619829.2 786465.1 1040770.6 930059.8 903462.5 1168764.4 1185250.6 1019575.6 763822.8 1330063 862130.1 811842.4 814220.6 753977.7 337625.3 330754.1 1008838 1028856.9 815213.4 1272349 1171872.2 707783.4 847184.8 754370.1 1351174.2 996363.1 1069285.2 1063514.9 696702.8 872829.5 981965 1201924.3 898005.6 758071 1135081.4 1306808.9 845458.1 460756.2 276842.7 503079 548871.9 359782.5 332186.7 1084235.9 1105452.8 871583.3 1202085.5 1221778.5 869585.2 1088611.9 838829.8 849732.9 926620.1 1233215.4 1013972.1 816377.2 496417.4 1336875.9 812447.5 1066558.3 948499 851067.8 1218305.1 369994.9 340820.3 1138467.6 1112881.7 1349026.6 530187.9 838903.5 890542.1 752795.6 962362 808631.9 940060.8 642280 798926.1 779479.5 755473.9 850740.5 998131.7 748889.9 1144677.2 1147321.4 329809.1 326045.1 561368.4 623410.9 229.1808_96.1 - - - - - 229.1808 96.1 4 229.1961_189.4 107872 0 0 0 368674.5 169682.2 136508 130248 0 307425.5 0 75763.9 0 0 616853.7 0 1394518.1 81913.5 0 189570 301406.2 0 108600.8 162556.5 1467223.1 0 140727.3 0 0 99625.9 208398.9 168831 3043297.6 62281 0 1341392.4 261824.4 0 96609.4 99157.5 0 0 167873.1 126377.6 162591.7 102319.7 33279.1 161066.4 153132.6 132237.3 0 1933104 0 65612.4 47183.3 0 26422.5 32410.6 27234.2 0 0 133081 725.3 1183511.2 0 50672 0 213031.6 40828.5 1607348.4 0 1757245.2 0 0 34942.4 0 0 0 49557.8 50969.5 0 19545.4 0 143640 10885.4 1042623.1 1036162.7 0 0 1935626.8 0 179256.6 0 0 2913 33046.9 129992.3 0 28333.6 0 1682463.4 1530152.6 125231.4 0 167198.6 118901.9 170498 94507.4 160763.9 335011.3 148903.1 126089.8 156662.4 0 141363.8 0 196313.7 2776687.4 138296.1 96144.4 0 0 0 145813.7 0 253680.5 60089.5 0 208353.3 170466.1 0 187807.7 133716.7 140877.6 0 0 158974.1 0 0 195098.1 255361.2 956176.8 0 130314.1 323093.6 142177.7 227153.3 197226 0 525745.5 0 0 0 0 400036 0 0 157006.8 0 86978.5 44269.8 100518 1574963.5 101599.8 205225.1 311819.2 244321.2 0 0 0 88823.7 0 0 0 0 0 112330.4 1220488.7 0 0 0 0 0 0 0 0 85055.5 0 1140914.2 74198.8 0 0 0 0 79959.7 0 323943.6 0 0 0 0 0 302432.7 174819.2 0 0 0 102586.9 148357.1 0 0 0 0 0 0 0 239434.5 111685.8 0 126998.8 0 256195.3 0 294293 0 167853.3 0 0 0 0 119463.5 0 0 0 0 0 0 198881.6 0 0 0 0 2675567.7 0 0 0 0 229.1961_189.4 C00370;C16343 Sterol;Heptadecatrienal;(8Z11Z14Z)-81114-Heptadecatrienal M-H2O-H;M-H2O-H Multiple NA;InChIKey=NIPNNUONNZABRE-BXPSWRNBSA-N 229.1961 189.4 4;4 229.2083_223.9 3280720.5 2534041.3 3506092.8 3524916.2 3896024.5 3375748.5 1633183.5 2721347.9 4290949.1 14598815.7 7422861.6 3524199.2 4219056.4 2634330 3158569.4 3437739.6 3680541.6 5412370.5 8443274 8921913.2 13220241.4 5267544.7 1603952.8 2768177.5 6271969.6 4070762.8 3785479.2 6712453.6 6058869.5 6374625.3 4903887.8 3700491.7 8721766.3 5134052.5 2862736 4342181.8 5178986.4 5487337.9 1759569.7 6934453.3 1091016.7 5108426.4 8696996.2 5310461.9 6688326.3 2250772.1 5188613.4 3005969.4 3510064.6 3501812.5 2430265.8 2124804.4 4708274.6 4491461.5 5940044 5269582.9 9753337.8 7862086.4 2418668.9 5962637 8479975.2 9407514.7 4432244.6 4619937.4 8161196.5 5421964.9 1168410.5 1414199.8 6157518.7 7144414.7 9786374.6 7548788.9 2442626.8 4529148.8 4167787.4 4140713.2 734564 2016731.7 6504446 8206221.4 4277455.8 3673125.3 7338543.9 2688498.7 2457993.1 566482.6 3579771.2 1937644.6 5065650.5 3468314.7 2420455.2 3817048.2 4617643 1969195.9 5023017.6 4881362.3 11353023.5 3662817.7 3554369.6 1580871.9 2274979.5 4046424 3858384.4 1830100.3 9029769.2 2657244.4 6170320 5282555.2 9371839.6 8352640.6 2357945.3 4182735.4 6198860.4 3292013.5 8844979.2 2723972.7 9339701.8 3828166.1 6708120.2 5546295 1008245.9 6799459.7 5142745.8 4074275.2 6940207.8 10257818.1 3610657.6 2956064.4 3251122.5 3593116.4 1908581.6 11543745.6 7398004.6 6264537.4 4447792 3059630.5 3634539.7 1298145.7 4959074.3 5847070.3 2021791.9 6360532.6 1578758.6 932225.3 3904636.4 6526289.2 4756589.2 4546310 2408531.7 2134538 4057429.2 3926864.6 2145558.2 1589382.8 5359900.5 3051522.3 5141622.6 4080129.4 3782729.2 8705103.1 3643355.6 2783106.8 3847182.6 8778315.2 5708965.1 6690858.5 6944856 8555678.5 5156870.3 3703844.1 4670762.3 1269857.2 2375528 4417338.4 4176381.2 1096676.9 9499903.5 2928517.4 9825853.5 5579661.7 6832814.7 1786885.6 3602998.9 6073737.6 8198927 5261619.9 3796736.9 1949339.5 1332946.3 8333525.7 610367.6 3833539 5564046.6 9065789.2 10470999.4 2698125.8 5545186.2 3913764.6 1694975.9 2100263.6 3658047.3 3447727.2 8250892.6 7372541.2 2216073.1 4048723 6482530.7 2666224.7 1274360.4 4293808.4 4999927.4 8029050.6 6331809.5 2831902.4 5604002.5 2935454.5 12509914.8 3194784.6 5514828.6 4637837.4 6686790.7 5351286 3486767 3341703 7773189.3 5539028.5 2657082.2 2145123.5 9720705.7 4033726.7 7231277 8020191.9 4294373.7 8289754.8 2364687.4 4786848 396032.4 5356044.4 4858156.7 6236640 597202.7 7977941.4 2054421.4 3336368.1 3349537.8 1605134.8 2723062.5 229.2083_223.9 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid M_[+1] Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 229.2083 223.9 2 229.9063_23.7 4694097.8 0 0 1908039.4 6342153.6 4987616.2 2321227.1 3443679.1 7508458.5 5835859.9 3028496.6 2410792.1 2583760.5 3592299 2424741.6 7248515.1 2509868.3 2417169.7 3239957.6 2504589.5 5432249.1 2626315.6 1664256.1 3492000.6 3123532 2902120.4 1875537.9 4412291.4 4154368 3388221.1 4843313.4 3556957.1 2369963.9 2559008.8 2210223.9 3196191.9 2389489.2 2366945.2 2316198.2 3014846.9 11548787.1 3379416.1 9701980.3 2639997.5 3351623.6 3949461.9 5869681.6 6325673.2 2585382.5 5716470.9 1160851 2001216.3 1152864.8 3914463.8 3566196.7 5774737.2 4200286.2 2258622.1 6215786.5 5822339.1 5818771.4 6555802.2 10575722.8 3126919 3783570.5 2722049.9 3500786.3 2986578.1 4959493.9 4130432.3 4798566.6 3338163.7 2421139.1 4875459.5 2042399.9 1908826.4 2228147.5 1780076.5 2583755.7 3615781.6 1868534.3 8728667.3 1672683.6 1909314.1 7633537.8 5026757.3 2068769.3 8295395.4 3387996 1949682.9 0 2341046.4 2771032.9 2615246.1 3761985.1 7113605 3765430 0 2105431.6 3178453.3 0 1092338.5 4978948.1 2091600.8 5713494.7 1479062.2 2247252.1 2004394.7 3166503.5 2210596.1 6053702.8 6596111.9 2759059.7 3595645.7 2098154.2 2776760.1 2512419.9 2877274.8 8081458 2313147.5 4155610.9 2555313.4 2501553.5 2509152.6 4137835.9 3629998.3 2176982.8 4256075.6 3795473.9 3631609.7 3871239.2 2419200.2 4747328.7 1662126.6 6431682.4 4820147.8 6467446.2 0 2094847.2 7285225 5325855.7 3344695.1 4891962.2 11406807.9 5959863.1 2865567.9 3610013.1 2051939.8 1584768.9 0 1987925.6 2068919.9 2114566.8 2720782.3 3125009.8 3389849 2741516.3 3976244.2 2896051 3533838.8 2469463.7 5776496.8 2424332.7 2868148.4 2840090.2 2438707.4 5977018.1 2851541.6 2860125.1 3095356.9 5028659.4 7238929.7 3312855.1 0 1572708.5 5597974.5 6504567.7 2844374 3863096.6 2402834.4 2537021.5 2331322.6 7415489.5 2953871.5 4270513.9 3361521.8 3933931.1 7744862.8 4367900.5 2980705.3 3622438.7 3070259.6 8940779.4 11776584.9 2496739.6 3432393.1 2280030.8 0 1413372.2 10932116.2 1308748 2547272.4 2314593.2 3718734.4 11187373.3 3138143.4 3165530.2 4374990.3 3853331 3401707.7 2014829.8 5482070.4 1839411.4 4894567.5 5626077 3889848 4383129.1 4194573.7 2871151.9 4225211.6 1849225.8 2489314.8 1435879.5 2167849.4 4954835 2644005.6 4942499.6 4803126.4 3260316.1 3459103.8 2875539.1 4433699.3 3104389.5 6274811.5 0 1987456.8 4223593.6 3516745.6 2361321.7 2037047.8 2913240.1 2584352.2 6775268.1 0 2206844.4 4906917.1 4270529 229.9063_23.7 - - - - - 229.9063 23.7 4 229.9352_147.6 394746.2 0 0 96888.4 627780.9 644308.7 536616.5 479391.4 625765.3 698192.3 507356.6 485409.3 720411.8 727181.8 658177.5 680880.5 722965.4 654042.4 631730.8 454569.3 708917.4 313056.2 548445.5 676641.6 609174.1 65438.2 0 569510.3 646394.8 558894.9 728739.5 546941.6 629456.2 712789.1 667431 492233.5 687336.5 663213.5 0 346967.3 295700.8 440090.2 416273.6 511253 408835.3 316833.4 495389 422940.9 0 108800 0 244868.1 0 0 457951.7 583957.8 449611.8 670282.9 588545.4 527423.9 574368.9 121189.5 557388.9 322395.4 589183.9 634882.6 727547.5 642848 527119.1 427050.6 606721.7 222611 685167.6 515268.7 265412 39221.2 601478.5 595005.6 398111 468700.3 566989.7 582377.7 617703.6 543386.6 591492.6 619160 495418.8 670448.7 649218.1 648961.8 0 791480.7 689850 672566.5 645913.8 635093.4 664654.6 0 312537.7 205107.6 3124.7 0 245205.1 436624.9 576121.8 578363.9 568998.9 626294.1 523864.9 548282.1 539319 268273.7 657738 586305.6 583718.2 609338.4 514282.4 609696 500246.5 586447 470137.3 412826.8 611142.6 265052.2 585415.8 403125.1 740022.2 621706.7 625807.5 611825.1 591732.9 522002.1 584759 566777.1 644558.5 565965 562986.2 650646.7 607897.5 596994.9 611944.2 633586.4 599105.8 626138.1 613212.7 355655.4 0 261957.8 215742.9 0 175936.6 169788 559167.3 744205.1 291207 646165.2 658310.8 540866.3 653021.5 555015.5 346014.1 478104.1 591389.6 479853.5 625373.1 727527.5 685259 493298.3 640902.9 791506.6 663217.2 585599.9 786666 0 578036.7 575269.9 327031.2 300890.1 556911.4 595544.4 575026 659473.4 547986 590299.7 568033.7 649069.1 568661.3 395598.6 557175.5 599353.7 588972.7 660957.5 656445.3 552344.8 458585.3 643535.6 0 550517.8 194149.1 399511.5 0 400370.2 740640.5 659603.5 527789 691960.9 544028.1 438702.4 338665 434261.1 470017 393916.3 267309 352571.6 558681.2 484744.5 367593.5 523462.4 640053.4 397171.7 505984.1 588854.2 326336.4 219909.1 464033.7 363859.2 643863.6 521361.1 692544.2 568527 591532.5 540815 596796.6 708341.5 1252401.9 704892.2 750625.8 608933.1 609116 571902.1 627369.2 664409.6 525521.8 303546.6 266859.2 339118.9 710058.2 229.9352_147.6 - - - - - 229.9352 147.6 4 229.9659_160.1 453424.4 0 0 305586.2 537287.8 607600.3 443801.9 647041 601349.4 573960.6 279146.6 625796.7 697171.2 594927.3 638031.3 681609.6 643616.6 348787.5 387253.3 670080.8 644540.1 626348.8 556811.4 609768.4 619999.3 366369.2 233673.7 477239.2 372315.1 432264.5 355223.3 578474.2 329933.8 670100.6 603231.1 542895.5 500086.4 453064.1 671511.4 0 75561.7 57660 0 9550.7 298.3 0 64668.8 82733 0 0 0 8119.8 0 0 489623.8 456423.7 340207.4 672447.8 398100.3 428461.8 498968.5 0 599739 233561.5 365683.1 352717.2 139632.9 503384.2 210969.6 0 392553.7 441869.1 440291.2 533735.6 0 0 0 0 299903.5 353249.2 0 476302.7 547856.4 402811.3 412598.5 167324.1 372385.7 418437.9 340138 378263.8 0 0 0 455711.7 230007.1 408879.2 0 0 0 0 0 0 0 281458.3 0 0 263308.2 0 292320.8 0 314909.2 405830.9 0 0 0 277047.6 374783.5 483794.8 0 356977.4 478801.2 485406.3 237773.3 0 329804.5 561271.8 485997.1 690838.7 352598.5 279076.5 509327 419710.8 321972.7 90721.9 353216.5 0 286840.7 480460.4 371889.9 525311.3 401161.9 225819.5 307992.1 208691.4 341999.3 363829.6 0 0 0 0 0 0 419836.9 543425.6 0 629882.4 431479.1 170586 431844.2 232762.4 398885.4 406318.7 290174.8 450824.9 0 0 0 459607.8 209156.9 0 279704.9 597541 0 0 0 0 0 0 447757.2 0 297052.3 0 511756.6 0 187133.9 382474.2 0 419668.4 0 275670.3 562342.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531388.6 268533.3 0 0 0 298939.2 0 0 419986.7 0 0 0 0 229.9659_160.1 - - - - - 229.9659 160.1 4 230.0154_22 17551827 0 16912689.4 17654466.9 0 0 0 0 0 685029.1 0 0 0 349470.5 0 0 79969 37746.1 0 11875 27681.8 8806030.2 0 11219349 6522262.8 17157255 18036235.8 0 7150156.1 0 0 174980.7 0 0 0 830385.8 10531569.5 5697090 6309140.4 0 121320.7 0 0 0 194233.6 21257.1 0 4786659 16977741.4 16816816.6 5878832 2976257.3 18621588.9 17720720.8 559458.2 613576.1 512077.6 492433.8 582309.3 561463.4 717695.9 2875180.1 574581 831347.3 891342.6 452450.9 503235.4 561454.9 616398.3 617715.6 703803.7 7680436.4 709642 5351890.8 19364176.6 18973129.7 7997306.3 927916.6 701964.5 495892.2 754331 744547.4 1034315.3 1081211.9 605758.7 508781.9 0 1040068.7 2290727.4 1026561.3 9564165.4 505125.3 7678074.5 5726580.7 547753.1 704341.6 1419361.1 20868663.1 21486622.6 6714440 4493693.7 18019459.7 18710560.4 602207.3 784691.5 345215 0 9815050.7 1008274.5 882680.2 397082.3 470456.5 0 541302.9 300321.8 2739486.3 439686.8 586284.8 10307656.5 505520.3 675017.8 1477123.7 818161.9 20489523.9 5140782.5 0 0 453271.1 421832.2 543408.2 405141.1 0 366919.6 494287.6 543733 7045938.5 2079343.4 5950368.3 607291.4 405920.2 0 548204.2 544770.8 514972.9 10073804.1 479420.1 19902314.8 22186571.1 3761901.9 4984561.6 18395588.9 21546947.6 865780.1 541583.4 3213701.2 1863790.3 517289.7 0 0 0 728149.3 1889998.4 516182.3 2368192.8 466326.8 2380861.3 3466272 591724.6 529774.3 432779.5 0 1450072.5 511355.6 17942113.2 20604768.2 7638678.6 582720.5 0 1234347.3 0 481129.4 843145.8 552902 6127368.4 0 541682.2 594540.4 1049375.2 694862.7 2391231 1194572.1 717333.5 1387263.9 729804.1 563927.4 2075141.6 24160307.7 17019606.9 5428547.9 4335664.4 14914254.8 14203932.2 0 0 0 706502.4 0 0 0 643972.9 0 0 623781.3 0 5063257 1958510.9 0 16229642 406899.7 0 0 0 13815229.8 12634022.2 0 0 0 5003275 120789.2 0 21922623.4 0 76843.1 77551.1 5158862.8 2833938.7 3644511.4 0 0 0 4054299 0 0 16733986.8 16706382 5249163.6 20447761.7 230.0154_22 - - - - - 230.0154 22 4 230.0568_38.5 1845782.1 0 0 0 0 4198722.8 3594479.3 12135231.4 0 5093000.7 1605128.7 0 855506.6 0 0 4052784.6 21635015.5 0 0 0 0 0 3577849.2 0 0 3738013.3 0 0 0 957240.5 28791573.3 14894071 0 0 0 0 0 0 1003071.2 1975205.5 0 0 0 0 5869611.3 6862611.8 5641958.4 1180573.1 0 2492033 3368990.1 10617714.9 0 0 0 0 0 0 0 5527422.6 8397969 2909921.1 2562985.1 0 7772411.6 0 0 0 0 0 2989098.5 3349273.8 0 0 6318605.2 6101194.6 2749735.1 0 0 18138674.4 0 16150338.2 3165696.2 0 3368998.7 0 0 2220297.5 7767714.9 0 2846727.8 0 1812367.6 0 0 0 0 0 6228025.4 4012159.2 2952694 2288286.1 2341576.8 2669413.2 2276140.5 2329425.3 1987437.1 0 5660709.7 0 1631679.3 2361204.7 1424597.2 0 0 0 3721015.9 0 0 2465308.5 0 2090164.5 0 0 0 0 1745109.5 0 0 0 0 68437696.7 2329316 2255194.2 0 54431321.6 1606340.9 1153196.2 1933652 6711961.6 3042556 0 0 2157591.6 3703748.5 0 2319196.1 2268189.1 2395214.7 0 0 0 0 0 0 0 37494711.9 0 0 3601321.7 0 44946333.5 0 0 0 2555767.7 0 0 0 37428473.5 0 0 0 0 0 0 0 3566300.9 21441036.4 4659579.8 0 975932.6 0 0 0 0 0 0 16732774.8 0 37918180 0 0 0 0 4852914.6 0 0 0 1848779.3 0 0 21512939.2 2957770.9 0 24352277.8 1399487 12892835.9 0 0 0 0 0 0 0 0 307798.5 0 16148291.7 0 0 3775393.5 4075878.1 0 2982209.9 3920271.8 0 0 0 0 0 0 21367582.2 0 0 0 0 5036946.7 1097549.5 15127554.1 0 0 0 1174952.1 930265.1 2648598.6 684755.2 230.0568_38.5 C16420;C16604 4-Acetamido-2-amino-6-nitrotoluene;2-Hydroxyiminostilbene M+Na-2H;M+Na-2H Multiple NA;InChIKey=FKCUOSGTQJAUQX-UHFFFAOYSA-N 230.0568 38.5 4;4 230.0783_24.1 43236458 20776795.5 22865488.1 23440581.6 43156002.5 21389496.3 22721262.3 21953677.7 22324393 20811503.5 21227107.2 23294608.5 27228186.2 23742844.5 22317845.9 24221163.6 26300678.5 22792375.3 17615756.6 23207552.3 26808996.8 22320592.8 24695080.7 24258033.2 24387900.2 18169875.2 17668794.2 21495578.7 25204113.1 22456497.9 26101461 24613364.5 20976897.8 24383323.4 18665303.8 21762367.4 22798163.8 23150292.1 22012647.6 25405342.2 30491185.2 20570601.6 25842871.4 38732302.7 31806993.4 29704309.6 43184241.2 45066523 19477722.9 18888887.3 33854240.6 22355836 16916668.2 14135485.7 20195297.1 28334078.3 28249513.2 30291299.8 27353885.4 23915383.9 25700587.4 20296633.6 29181274.1 19297008.3 20748538.7 32470886.3 29442393.8 32666353 32449327.6 29181754.3 21729664.2 22509075.7 30969653.7 37621882.1 13104123.8 15020023.4 28150124.9 31748124.6 29122265.9 32579173.5 27152420.8 35655801 35778703.8 30057456.9 29455968.8 26611166.4 29940645.6 25123685.2 25842125.5 24051652.6 24041844.4 20054684.3 27238446.7 29590185 31553864.3 22774095.6 29543121.8 12771788.8 11770249.1 16237264.9 23390071.6 16072361.2 16870728.4 16103380.9 25977452.1 22482817.7 30542175.6 28197192.5 29599273.3 31370530.1 27016160.8 22134417.3 24211981.6 25509887.4 30796974.7 33077127.8 26067626 23590037.3 21950921 28481791.9 25062728.3 23294380 23003311.2 19605543.7 28248459.4 29772998.2 15755239.6 27412193.2 26560127.2 26295311.4 21789145.2 26489883 25364850.2 18680959.4 30785746.4 23031341.6 23086907 22998349.3 24506209.9 45655061 37909198 25747952.7 33433861.4 30443075.6 30004797.5 28946674.9 23098686.4 24958877.5 28808289.4 20617693.8 18969586.3 13893286.9 22226020.3 18817077.2 25370138.2 12424900.7 29936977.9 25401374.1 35285358.2 27504466.7 27276406 32766814.7 30725790.1 31322233.3 22555332.2 18161312.7 33815222.6 28922650.9 17075157.1 31212613.9 34058658.6 22525184 27433030.5 19337440.7 13598983.5 33733643.9 33481550.7 20827079.5 22298549.6 33594856.4 27626479.6 26543140.6 21091430.3 37550758.8 25983614.7 24737330 22194000.8 20065980.9 30880029.3 35271770.2 29947176.6 28002071.7 33818238.4 23474865.3 20887732.7 25954781 22319425.4 13322959.5 18161402.4 21990172.2 18341685.4 17453492.3 23250184.7 21014099.1 25825995.6 21359633.9 28728358.4 26229972.1 24123186.9 34449499.7 34708451.7 30763858.2 19541649.6 31856245.1 32118175.2 34365787.7 25033762.2 28124356.4 36260568.5 27773931.1 30508830.2 29989383 20716036.1 19542423.6 33698670.6 30560209.8 29213203.6 28235317.7 29378809 31683144.2 30780649.4 25516831.1 25805882.3 27249002.3 4549698 32070193.4 19702189.4 21171265.1 22307202.4 30513152.7 17074920.5 23716620.4 28910425.2 15462601.3 14937005.1 20212915.4 18565371.4 230.0783_24.1 C01458;C12231;C14262;C14334 Tyr-OEt;Anhalamine;N-Demethylanhalidine;p-Lactophenetide;4-Ethoxylactanilide;Lactylphenetidin;Propoxur;Aprocarb;2-Isopropoxyphenyl N-methylcarbamate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 230.0783 24.1 4;4;4;4 230.0903_58.9 5431680.1 2504315.3 6087392.1 6136783.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6727253.9 6749021.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6565230.9 6761201.4 2426388.3 0 6057561.1 6121226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5518263.3 5697674.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5332153.2 5223564.1 1315157.9 0 3961858.8 3846658.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3891059.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5190839.9 5259105.3 0 0 0 0 0 0 0 0 0 0 0 277746 0 0 0 0 0 76668580.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36360744.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1546989.4 6023051.6 5904029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7319494.9 0 0 0 5933156.9 5807949.3 0 0 0 0 0 0 0 0 7492950.2 0 0 0 0 0 0 0 0 0 0 5876456.8 5816717.6 0 4263452.5 230.0903_58.9 C01517;C08762;C09918;C09947;C10253;C10255;C11492;C18080;C18083;C19141 Naproxen;6-O-Methyleuparin;1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone;Aucuparin;35-Dimethoxy-(11-biphenyl)-4-ol;Kawain;Kavain;Demethylbatatasin IV;Dihydroresveratrol;NOPM;2-(2-Naphthoxy)propionic acid methyl ester;Osthenol;Demethylsuberosin;7-Demethylsuberosin;Pindone M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA 230.0903 58.9 2;2;2;2;2;2;2;2;2;2 230.1479_112.7 0 317376.6 0 0 101159.4 111595.5 0 0 0 0 0 57989.4 0 0 151397 0 89936.9 122056.9 0 87137.9 129453.4 0 0 0 128791.7 0 108569.6 156834.8 0 0 0 0 89602.7 0 0 0 0 0 0 0 0 97132.7 170246.6 0 0 0 48378 204404.6 0 0 251190.5 0 0 0 0 0 0 178783.2 155596.6 77881.1 73252.2 107419.4 70934.8 79276.5 0 102597.1 932859.1 71621.9 101315.6 140380.3 75844.1 72160.2 0 71728.1 0 0 0 0 69086.8 93970.5 0 0 142460.1 0 79027.1 0 0 0 0 0 0 0 0 69996.9 0 0 177344.8 0 0 0 0 0 0 0 0 0 0 0 0 0 59047 46604.1 318466.3 0 0 0 0 0 79646 0 0 0 0 0 0 0 403486.8 0 0 64383.2 0 0 0 0 46808.6 0 0 0 0 0 0 0 0 0 13292.8 166333.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156759.8 0 102801.4 0 0 65619.3 0 0 0 0 0 0 725320.2 0 84150.6 0 0 0 104297.1 0 0 0 0 0 77411.1 0 112504.2 0 0 0 0 40928.3 72689.4 0 0 0 0 91855.7 0 0 0 0 0 0 0 0 0 0 0 0 258383 0 98659.8 0 209434.1 0 0 0 0 0 0 0 103189.8 0 65925.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1479_112.7 - - - - - 230.1479 112.7 4 230.8104_28.8 950996.3 3986612.4 1693928.8 2663335.6 1385141.5 1374557.3 3537828.2 1442422.3 2437714.3 1968808.4 5633905.1 1771720.7 1637162.2 1367253.5 5748701.2 2419051.3 2477042.5 2696679.5 1249241.4 2287215.3 1378402.1 4870612.7 2801626.7 1643542.4 1438740.8 1424689.6 2296110.5 2214937.8 2039218.9 2239737.6 1441094.9 3842086.7 1478502.5 2245633.5 1824017.6 2321919.6 2232056.6 1985989.9 1832517.4 1418462.4 0 1264753.7 1873848 1731073.3 2181765.6 1123841.6 1858969.7 1562556.8 1679181.5 2885191.1 3079725.5 4172134 2353560.8 2096068.2 978820.2 1461862.3 3942710.2 1031866.5 3628905.4 392985.9 620852.9 2267006.4 4322559.1 2240574 327645.6 2513112.7 1879966 1852722.5 3011351.4 2758901.2 1879746.2 2934600.7 3570533.9 4121645.5 628880.9 1932016.5 4040225 2310183.8 1475531.3 999501.7 2204957.3 1957002.8 3711998 2212107.7 2062853.1 3328547.1 2007185.3 768540.5 1075154.1 1801585 2828969.9 2185496.3 1714862.8 2893506.5 2983657.7 2257588.5 1388960.6 1644397.7 1503700.3 3947548 2385218.7 1244747.6 2210774.3 0 3797867.6 994536.2 5074383.4 1978525.1 891434.5 3118759.7 1172716.8 2209604.7 2768716 1352503 2423409.1 3403907.3 982636.2 1248493.6 2317062.6 1082812.1 984875.6 1025390.1 3520890.6 2994649.6 1118147.3 2569998.2 2952088.8 3259688.7 4009431 2448203.5 1950005.5 2530327.2 2767648.6 2956452.2 1082044.8 2163408.1 1269954.4 0 1142841.1 892011.4 2305680 728621.4 1951144.1 2232496.4 2731970.3 2747129.4 1194502.9 3341215.1 3920224.8 1561985 3193775.5 2568071.9 1643984.9 2390420 2459780.8 1221628.3 1676978.8 2861599.2 1747756.4 847606.8 1920924.4 2044192.9 1455837.4 1904630.1 2222673.7 2355162 1632773.2 0 2633606.5 1646536.1 1778090 1180640.1 1421943 1472407.1 3047893.6 1268767.3 1764526.1 2023295.5 1404750.5 798907.1 4495618 1552988.2 0 2000655.8 2875736 3953877.5 2811594.3 3231521.2 1236966.3 1193784.9 2819132.1 3163270.9 1254947.9 5096047 1203272.4 1221276.2 3256782.9 4274876.9 4300962.1 3283755.3 1432457.6 1787374.5 2728330.3 0 1675305 1135687.2 1292239.4 1219516.6 1351843 1665770.7 1086227.6 0 2143796.1 1940419.6 2523176.2 2061953.4 2102848.2 4004423.5 1686715.7 3225433 2618044.5 2347772.2 1321564.7 2181948.4 1227496.8 1811764.3 1496363.4 2602247.2 7739455.9 2138830.1 1773229.5 1902303.2 1903210.5 1862572.3 0 2135162.7 2672805.7 2570548.1 3610747.9 2109254.7 0 2024551.3 1301340.8 2194153.1 2110081 3325572.5 2331534.7 230.8104_28.8 - - - - - 230.8104 28.8 4 230.8483_36.3 2081628.8 0 0 0 1865816.3 1662676.5 2250269.1 1890322.6 2616619.5 1511035.5 2080877.8 1281120.1 1352307.8 1626298.8 2626196.3 1516934.2 1580255.4 1634857.5 1699287.4 2137204.3 1779808 1645125 1692474.4 1384764.4 2526614.6 0 0 3206441.3 2205112.5 2339547.3 1709817.9 1793312 1644683.7 1299208.2 1585846.8 1453121 1247477.6 1633051.3 1320449.5 1360203.9 1272528.7 1245498.1 1643941 1629725.6 1452829.3 1840851.4 1991883.5 1463760.6 3975085 0 0 0 0 0 1580600.1 1823945.9 1621084.1 1677102.3 1703076.2 2183564 2131026.5 2116862.9 2431461.3 1430681.8 1801378.9 1814540.1 1898435.6 2126582.7 2170957.7 2181116.5 2031454.8 2525762.1 1605401.1 1467496 0 0 1546249 1794081.8 1705442.4 1996382.5 1692215.6 2149720.8 2052336.5 1481191.8 1239963.7 1803677.3 1426229 1544121 1977706.5 2403570.7 1697255.8 1133254.8 3320327.1 1269714.1 1378596.7 1432951.1 2175083.5 4214597.4 0 0 0 0 0 3030663.8 2589117.4 2416899 2131675.2 2851960.1 1753226.3 2627851.5 2094033.5 1889528.9 2325451.5 2245650.9 2464861.9 1779247.3 1507267.8 1218098.4 1849950.6 1626411.5 1585881.5 1969572.7 907508.4 0 1676529.6 1197026.8 1950276.3 1030363.4 1514973 1928554.9 2161548.8 1838543.4 1732370.4 1588478.3 2191571.9 1562839.4 1492507.8 0 1438324.4 1250257.1 1378804.8 1371080.4 1833060.4 1243748.2 1519346.4 1497468 0 0 0 2935365.4 2854865.7 1936215.2 1638463.4 1220180.4 2421327.1 1246060.5 1274665 1220990.3 1607980.6 1726796.6 1626059.3 1735363.8 1777295.4 1484217.4 1351034.1 2184873.9 1432607.2 2245479.9 1792611.2 1668137.2 1630199.7 1304547.1 1689653.3 0 1231809.4 1250068.6 2166028.4 2132021.3 1794267.5 2592797.5 2204897.3 1882434.3 1475137 1458589.5 1662653.5 1440393.1 1579107.8 1575396.3 1990466.7 1923188.7 1503251.2 1665592 1675383.7 1626191.6 1902444.8 1653969 4071226 2583338 0 0 0 0 1906619.2 1979718.8 1648969.9 1396228.1 2016601.8 2108422.9 1837725.1 1356345.7 1906582.5 1861278.1 3770058.4 1819607.5 2301399.8 1707352.2 1434927.2 1541657.7 2346145.7 1441110.1 1306490.8 2241824.5 0 0 2418519.6 2082249.6 2105546.6 1981842.9 1851721.1 1743095.3 1416956.8 3221735.8 1435322.7 1568340.1 0 1456372.8 1432849.9 1647804.5 1405550.5 1672566.9 2309430.8 1242950.4 1064931.9 0 0 0 1099549.5 230.8483_36.3 - - - - - 230.8483 36.3 4 230.8999_26.4 104398804.8 40491816.4 63635504.1 64041871.5 83943713.2 84731943.2 90953031.4 78757934 85224431.4 74031379.8 95189874 93160671.3 89542208.1 82370443.2 91098754.9 93119411.7 88518596.8 83826187.1 85407069.9 91133864 97761300.3 88457641.8 87558321.9 97853020.3 95323529.9 60781228.5 61106288.4 74954893.5 90873980.1 94336180.4 89211579.6 83632790.8 96376672.4 85233539.1 59198446.6 88103876.1 89924470.2 93319672.7 85162079.3 88242278.6 93996271.6 85464119.1 87215306.7 82962828.2 77973666.1 87885239.8 85946175 79869566.7 60464946.1 57111798.6 35417934.9 40367720.9 59990225 53403238.6 87233960.8 95626217.6 92293736.9 91315342.8 92403651.5 82389767.2 87904772.1 87041778 94765844.9 84725073.9 89219885.7 93580439.5 86083412.5 91296679.4 97992403 90858753 84797283.3 86855563.9 87502463.1 96611777.4 53609420.7 55220259.2 89677818.2 91998247.3 88016323.1 86184738.7 92309925.3 95804889 92280381.8 90519790.7 89875473.9 82093229.6 89702870 87428240 84091563 80156860.2 90689646.7 83079029.8 72410651.9 89789396.1 85918085.7 84411832 82258713.4 60353675.7 57124687.3 36895143.8 54893607.9 62235835.8 62856182.3 88997693.5 88070104.4 84635629.7 88696805.6 84581198.2 89207748.9 85236269.4 89140977.9 87235002.4 94091386.3 85238823.8 87465510.8 87882497.4 96807362.2 89625818.7 83849133.3 83918085.7 84736554.7 93176414.9 87695551.2 68223675.4 91719691 88994083.8 63245181.5 87467043.7 88813563.6 84674443.3 86369191.1 87589715.3 90206159.5 86747103 89475563.8 89387191.8 90510476.8 40669459.7 88540084.8 87564481.7 91037881.1 89367456.7 83950057.4 84863782.1 92079218.6 99083403.4 72895437.6 79009054.1 57010673.1 38985979 59607319.6 50351882 83577603.4 84734534.7 61733186.6 87299268.3 84310761.8 80068228.8 75072417.6 88430077.5 79657479.5 85486628.5 90514948.2 96327348 100422301.5 65946818.2 88168313.6 82308763.7 96949463 97611103.4 89922876.6 95661501.7 95286578.3 70560541.8 58872392 93264031.5 99084432.3 92797704.9 86079142.3 92419533.2 95310272.5 86211308.3 86813535.4 92122037 78684481.9 83986735.6 90101249.8 81580835.5 94990947 94878518.7 88398646.4 92000392.8 80523073.2 85345213.8 91489717.4 91065461.8 79587964.2 47330444.2 44474791.4 42544682.7 61336758.5 61373230.6 97610145.8 82738161.8 94679358.6 89676966.1 92507742.4 96227841.2 92754924.3 96372867.2 92775024.2 92667196.9 89334868 92481020.5 90853294.2 97151776.7 88760432.1 91487931.4 92278545.3 91003887.8 88043956.6 92880135.3 61702882.9 59185437.3 92794203.7 86219714.1 94413817.6 88568142.9 89342484.6 89250424.3 91464006.2 72701533 85840651.3 85093787.5 37157596.4 84513463.5 81835122 85350971.6 90117127.3 88084052.2 87230426.4 86116698.3 83025958.6 62443041.3 58088863.2 48871338.6 86238073.9 230.8999_26.4 - - - - - 230.8999 26.4 4 230.9165_168 746921.8 480747.6 331359.2 276482.4 405111.4 418628.5 251976.7 183894.3 346447.3 324851.5 286738.6 406141.4 375513 343836.9 248314 410325.2 401965.2 355082.1 441099 340023.5 385357.5 430231.3 345158.7 438311.8 208161.3 293166.4 261418.2 360187.7 443364.4 404517 409097.6 265529.1 218312.5 263656.9 351546.7 240176.7 441056.2 348543.2 299306.8 497178.2 403716.9 424147.2 365243.3 381469 407537.3 345278.2 408817.8 384555.1 300180.5 313171.6 341097.4 280807.8 228333.2 207322.1 320738.6 334999.3 345055.2 410640.6 381723.4 396710.8 400997.6 447145.3 445915.1 231910.1 293777.5 374387.7 340014.8 309445.8 297146.8 437712.5 287224.1 374256 445773.4 434883.4 218479.8 96509 287952.4 364497.5 447653.2 354036.6 362783.3 467530 511408.9 341619.2 363726.9 427969.4 359154.3 442534.4 353934.4 302604 429288.8 441441.3 442984.8 417886.6 507008.1 507194.3 488873.9 216823.1 258330 237956.9 277794.4 257225.6 209410.8 0 431840 398246.3 318753.7 439292.1 328637.8 310572.1 372807.2 477527 293299.4 508087.5 404487.1 479917.1 315985.2 413623.1 337741.2 463292.3 480943.8 289708.3 451936.9 207707.1 269029 464643.5 405857.3 399737.2 163209.1 489488.4 373369.7 500492.8 310250.2 388582.4 333907.6 404804.1 419718.4 288165.5 278342.7 502765 440375.7 466112.1 337542.9 476927.8 291226.3 325036.9 255439.7 351925.6 232718.2 233341 253555.4 189603.7 246878.6 258922.3 309854.1 404925.6 429580.7 356317.4 344632.8 379769.1 436692.3 430454.9 272190.6 444506 337133.9 494131.8 490777 0 184403.5 249162.8 413306.8 456335.6 364662.4 207550.5 373232 339385.7 461033.2 317822.6 502873 514663.4 386584.6 424800.1 268172.4 483151.7 397180 307045 537317.4 290046.1 454492.2 369238.2 407181.4 429747.4 352104.6 273124.6 387290 509663.1 355263.8 258952.6 340375.8 275732.1 292476.2 200236.9 399473.1 534097.6 160626.7 343999 407877 260324.9 442623.4 433326.9 416749.2 389097.7 395047.9 488256.6 349749.5 314251.3 395571.5 482491 469811 436545.1 418204.9 504329.6 310083 204785 344671.7 290514.5 426696.8 367927.9 360515.3 374311.7 198472.9 518873.5 344378.3 450505.3 295287 331830 391596.6 475702.9 339868.3 513991.7 237994.9 428150.9 379949.8 232314.3 286088.5 0 474059.5 230.9165_168 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate M-H2O-H Unique NA 230.9165 168 4 230.9166_72.4 3648531.9 822872.7 1064821 528477 402242.6 1975407.1 1547992.5 1684414.4 1506813.4 1652838.6 1144954.5 1468946 1360344.8 1500046.2 1592509.1 1646501.5 1510700.4 1536433.5 1519297 1418716.9 702989.3 1440186.2 1540327.2 1067700.2 1564170.1 701910.5 386572.7 1517734.9 1705183 1944448.3 1599995.3 1212977 1216448.2 1550584.5 1431514.2 1680977.6 1160271.2 1652548.1 1570184.5 1169943.2 1438911.8 1724385 2039626.3 1736275.4 1090506.5 1464113.3 1451030 1772048.6 511983.4 572632.8 1003783.6 889858.3 497910.4 963674 1326216.1 1754379.9 1922409.3 1593269.7 1220137.6 1776576.7 1061919.3 1188890.3 912983.5 840661.6 1099551.7 1874892.8 882655.9 1195007.5 873516.1 1319452.8 1899162.1 1355183.9 1239909.4 1969853.8 114295.5 188285.1 1936018.7 1627809.8 1179551.1 1798434.7 2033476.1 2023836.2 1680119.6 1904259.3 1879464.8 1810622.2 1766983.7 1882086.5 1766799.5 1545228 1536774.7 1347265.5 1546458.2 1388412.1 1961268.7 1857101.3 1479566 500966.8 536668 844528.1 497185.6 533088 211847.5 0 1721952.6 1013031.2 1457799.7 1796416.6 1651687.6 1736682.4 1846874.7 1480442.5 1289909.2 1441242.9 1750090.6 1100413.2 1913851.1 1248206.6 1302475 1620323.9 1790119.5 1831753.1 1849611.2 0 1699133.2 1183104.9 1427422.5 1608934.5 1662147.3 1512933.9 1584100.2 1332191.4 1529277.6 1571049.3 1797839.7 1949786.4 1781609.7 465549.9 1683865.4 1542442.3 1757062.7 1936965.9 1781786.3 1637517.1 1793128 2040222.7 456225.5 78551 15090.2 28180.6 2050.1 22788.6 257896.8 397251 282710.5 453638.6 292244.3 410342.9 450918 465824.3 433644.7 422421.7 469031.8 484092.3 474104.1 321232 392323.4 37997489.2 474428.4 404125.3 453205.2 459898.2 477993.4 73390.4 153593.7 483412.8 515799.2 480172.3 430504.7 501092.2 533318.1 436266.4 482403 541597.5 470219.8 494699.8 438895 524391.9 504481.1 351590.7 510676.9 535426 404219.4 487936.9 535728.7 531068.7 15462446.2 101019.3 71609.6 0 0 0 0 22440808.4 0 0 0 40809.2 0 0 0 0 47640.4 0 0 0 0 0 0 158632.1 107444.7 73420.5 0 0 0 78251.6 0 93678.3 57471.2 0 35657.9 62318.8 0 63686.8 0 0 0 0 8473.1 61777.3 21546491.5 44621 40128.9 13968626.7 0 21388868 89805.5 230.9166_72.4 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate M-H2O-H Unique NA 230.9166 72.4 4 230.9298_37.6 0 0 0 0 643214.5 967105.2 1025652 357217.2 986468 1320919.7 0 1070488.2 585487.3 893726.6 0 766391 1854418.1 1625222.9 1404941.1 704063.5 862934 844144.3 895906.4 1108455.7 857614.8 0 0 2246753.9 988380.1 1212411.9 1223007.3 371612.7 1150908.4 1061879.5 3244256.1 0 1081055.8 1048357.5 2149798.8 1155951.7 0 822837.1 1243223.7 703978.8 0 927314.4 834007.3 1245658.9 0 0 0 0 0 0 1101774.9 982790.1 1640122.1 472783.6 1269876.4 347173 1094349.6 1418065.5 911963.3 830838.1 1128533.6 1373271 822797.4 733661.8 2037264.6 1295912.9 1084337 1087398.6 0 838073.2 0 0 908254.5 0 1010519 919524.8 476806.8 1568858.7 789006.8 1901639.6 1012602.9 1905931.6 915171.1 1074827.7 492446.4 1298820.4 1715402.8 3188935.1 377445.7 728542.2 510522.1 1750016.6 690656.6 0 0 0 0 0 0 0 0 0 630514.8 1361395.1 874429.8 1366770.1 645384 2738342.8 1014935.1 0 2207623.5 772457.6 1918308.5 958510.2 978778.2 769093.8 475677.2 1154014.2 1461084.7 0 539652.5 1528298.5 907627.3 945409.2 400345.5 1803272.1 1145744.3 1804595.3 1314802.6 1535006.1 1076278.2 1088477.7 791022.7 0 0 947474.9 729900 1139031.5 619395.1 917098.6 838877.3 419938.9 0 0 0 2648504.4 0 0 0 1080663.5 1660996.8 0 421315.5 702258.9 953606.5 867063.1 1515115.5 1034054.8 624356.2 1084703.6 1197410.7 2642488.2 679903.5 0 788048.3 437414.2 967687 1218212.7 649045.7 0 0 631478.4 636029.5 1110082.2 666085.5 1032076.7 1395582.3 1478494.7 0 0 2685070.5 1069413 1056679.1 1432481 633516.9 0 1501631.6 761122.2 1268190.5 811315.5 1025682.5 1065151.6 0 0 0 0 0 0 716326.7 0 615207.8 851331.3 817278.2 1004677.5 0 474868.1 968276.3 0 1502602.3 873857.5 843303.1 1264036.2 307269.9 0 1589733.8 1980022.9 563415.8 2234633.1 0 0 310820.9 1327181.2 1419868.5 761741.1 992741.4 1051894.3 0 2268414.2 0 841226.6 0 1448100.7 1596344 1966492.6 1256176.6 828315 0 970647.4 1786544.7 0 0 0 285114.9 230.9298_37.6 C12251 2-Iodo-6-methoxyphenol M-H2O-H Unique NA 230.9298 37.6 4 230.9475_103.6 1370339.2 813987 831173.4 882602.1 1685473.4 2340883.6 2240332.2 2399915.5 2249844.4 2284924.4 1402581.7 2383003.3 1684777.9 1002862.7 2205101.1 1804057.6 2466326.9 1589717.3 2121725.5 2283913.5 1926478.2 2243049.1 2304457.7 927304.5 1647961.8 766224.5 782100 1245098 1423930.7 1921294.4 2259610.8 1336118 2149605.5 2369845.7 0 2240308.4 2184936.9 770822 2023749.2 1637491.3 1115950.9 1654763 1058055 1724159.2 1525300.8 1408600.1 1100655.1 1137299.3 447335.5 597619.2 633695.6 660480.9 592939.2 352643 1280818.5 1784075.6 1492646.4 1398314.6 708032.9 1410052.6 2007658 1689017 1900255.6 1961099.8 1437849.7 1844054.4 2163581.4 2188552.9 2041842.4 1280464.5 1350455.2 2022720.1 2476770 2109615.3 680514.8 311187.1 1489665.7 1407172.4 2091082 1485191.1 1557350.7 1839230.5 1434893 860221.4 1944552 1527550.6 1444536.7 2312753.6 2152882.7 2283113.4 2196268.6 2355840.6 1208839.7 2325654.9 925149.6 2407552.6 2472858.5 715070.4 975588.3 1157425.9 723378.4 906153.3 681377.1 2448263.1 2601105.1 2397213.8 1708432 2123136.2 1382225.5 1693919.1 1958149.4 0 1862005.3 1321261.5 1899410.2 1542265.3 1486398.5 2251632.4 1516656.2 1175355.9 1483854.1 2018500.6 1741153.6 1081947.1 1498230.3 2185904.6 2192022.8 766482.2 2258754.6 725413.7 1824115.3 1768170.6 1421981.7 0 1546726.5 0 2166061.9 2073199.9 2194585.6 979550.8 1489936.2 2208114.4 1125206.9 919746.5 1625274.9 1220234.1 768043 784617.3 685484.9 1183865.9 868443.3 1032421.3 1646295.9 2484926.8 2036076.9 1029977.8 2401825.6 1730584.7 1661500.9 2239938.9 2275600.7 1697717.1 2321753.9 2241758.4 1375037.5 2196519.2 2293044.4 1627292 2065530.1 901240.4 2273119.9 2193981.5 1877920.7 384167.3 1354983.8 1449921.8 2077013.9 2076103.1 1841177.1 927995.3 1761058 2111646.8 1357896.1 558549.5 0 863682.6 340548 1389179.1 975645.3 2199100.5 2221314.4 424825.3 1742167.5 0 1698141.1 1943530.3 713586.6 1850486.2 1067271 700367.7 677703.7 231195.6 1794958.4 1820987.6 0 1590074.2 1974692.5 1074738.3 1146750.8 0 1612218.3 1508170.6 981001.3 1575849.7 1165917.2 1712445.2 1715816.7 1751896.5 1323351.8 0 1918684.3 1681032.3 980397.4 838815.4 1975309.5 0 2050855.1 2107286.7 1571046.8 2146195 1555742 1631940.8 2286221.2 1950873.8 3659430.3 2420693.8 2251381.5 0 0 1560406 1533017.4 2419822.3 1632357.2 963779.2 1001267.1 1101867.5 1480784.1 230.9475_103.6 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate M+Cl;M+Cl Multiple NA;NA 230.9475 103.6 4;4 230.9482_18.8 1907939 6029352.3 319042.3 513760.3 401311.8 2069771.5 1310273 486508.6 264091.3 4049816.1 0 1618100 619615.4 13663367.3 496272.1 1059442.2 2995539.1 447018.9 4642171.6 246298.4 230227.9 520199.2 1233695.1 251941.5 1148157.2 1075719 509437.2 2796959.1 237096.1 6383.7 4201630.1 564938.6 316710.6 518916.3 19019729.6 272782.7 1454681.5 4478.3 3563897.5 660596.8 141493.1 2624591.2 1172622.1 217824.1 5741490.2 3100897.9 510357.2 4293752.9 556105.8 451624.9 4882938.4 9837914.8 330993.6 292250.8 396376.6 7700818.3 132033.9 128710.2 805866.2 356453.1 334134.3 1069392.7 5002184 489402.6 488171.1 495889.8 648892.3 544860.6 319309.3 378466.7 444603.3 111578.9 1438879.4 4603096.5 522331.5 370571.6 328718.2 195920.1 3628218.3 893706.2 4840680.6 416794.9 755383.2 210087.9 7887782.6 1820027.6 11426186.4 530487.7 1592356 396468.5 465420.1 5973437.8 744877.4 4725830.6 917993.8 4287004.2 821247.7 1542489.1 514785.6 7774083.2 4201727.6 280904.9 410396.3 860390 2075330.1 2053870.8 1436112.9 320823.6 489791.7 7896884.4 174235.6 11491803.7 48026 1076556.5 571695.4 77905.4 1128689.3 239349.7 52361.4 2155519.6 1014302.2 88930.9 271394.6 212631.7 403739 1991553.5 626356.5 242414.4 104819.1 5898235.3 402292.7 10803863.9 2381782.5 16575973.4 73464 12155058 1041651.4 4622 766178.2 440958.7 418573.5 1259841.4 270282.2 744976.5 707196.9 2332294.8 341124.6 302359.4 5269378 3721443.2 606152.7 1048456.6 101043.7 527816.8 631448.4 0 152335 1254567.8 542252.2 0 297644.6 810240.6 1920703 242056.7 1792813.2 1941334.2 243387.2 0 3808910.3 192608.3 155788.9 1719412 113995.7 390028.5 883031.3 303381.5 2544507 134679.6 660367.8 3204659.6 5042448.9 2030700 36245.5 181334.2 14817869.1 132553 9940890.6 4007560.5 411030.3 350311.7 799991.2 607434.7 1391359.1 17617823.4 8143720.9 3730893.5 469709.2 375925.7 3978347.7 2166366.8 292635.9 181347.7 114563.7 972565 13850365.6 346342.2 2884392.3 1759645.6 171496.6 7839797.4 2677.7 103250.7 461494.3 591295.4 948557.3 182357.3 3161.9 785960.7 236919.7 15493079.8 20300.4 2425174.7 194139.9 175033.5 285885.9 7694627.8 203208.9 447854.8 4025982.9 1587903.5 744285 1754743.9 382738.6 5202978.1 758774.1 190652.1 159548.7 10827898.8 10847685.3 827938.4 198063.9 1234529.5 120330.4 308296 499290.4 2447997.9 808569.6 230.9482_18.8 C06367;C17946 1-Carboxyvinyl carboxyphosphonate;Carboxyphosphonoenolpyruvate;Carboxyphosphonopyruvate M+Cl;M+Cl Multiple NA;NA 230.9482 18.8 4;4 230.9554_179 12511893.4 6827171 5691766.7 5583338 7197817.4 7153873.5 6942972.5 6704512.4 7044990.8 6742657 6402068.2 6930319.4 7196804 7139306.6 7615995.8 7045727.9 7718595 7089252.9 6932491.3 7305028.8 7039809.6 7025592.7 7194219.9 7368934.8 6904077.2 5307707.3 5021319.5 6664450.2 7553935 6634732.8 7406077.2 6990559.9 6603332.7 7798824.7 4607733 6776405.1 7111112.3 7224219.3 7473686.6 8890751 8819360.6 8888149.4 8847294.5 8893587.6 5329848.5 8561544.9 8710440.5 8692833.3 7173647 6968162.7 6004663.2 5576665.6 5550437.9 5232218.1 7769614.9 7671033.1 8005815.5 7911651.6 8377619.2 8019123.5 5172641.4 7454545 7378135 7477972.1 7537093.9 8045414.1 7875122.3 8105480.1 8433643.2 8091076.9 7314511.5 7523729.2 7843710.6 8070070.2 5735097.6 5657568.7 8401689 8394172.3 2945284 5790781.9 8057609.3 8539655.5 7962396.4 8614920.7 8332204.6 5564748.7 8215039.9 8617166.3 5836443.8 8835735.3 8350321.6 5635390.6 7848530.6 8562964.5 6323432.9 7938805.4 5683261.9 5985392.2 5989376.6 5511098 5712620.2 5699899 5742180.3 7174305.8 7429355.6 7571819 7813741.4 8000341.4 8113347.3 7790611.9 8159823 7860497 6115385.3 7880381.7 5728777.1 8161870.4 6118600.3 6098000 8107509.9 6435434.7 8203266.5 7871449.8 8197850.3 6599187.8 4296469.3 6397116.4 8733464.9 8446536.5 4305780.7 8218835.5 8518244.9 4240089.3 8214626 3974588.8 8602981.8 7895321.5 6556838.6 9252862.4 8689708.9 8501430.9 8520176.9 6350903.4 8460268.7 8498194.8 6335703.8 7988870.2 6404331.2 6428344.3 6290860.7 5479260.5 6942578.2 7306888.7 8317480.1 8397857 8815971.5 8651175.3 6964248.9 8698946.7 6945808 6756028.5 8345945.1 4941044.2 5235177.1 7001470.3 8205620.4 6711867.7 8788864.1 5155454.3 8040588.4 8329948.9 5397564.7 8688588.4 8793419.1 7227419.2 7579880.8 4758785.9 6759129.5 8464737.3 6938755.9 8545182.3 6755904.8 8704189.1 8918996 5076493.5 6912054.3 7041709.7 3180972.2 6750141.1 8777454 7071241.4 8897584.5 7337053.4 8667440.8 5376848.1 5218372.6 8972545.8 7184463 7966222.8 7180211.9 6056692.2 6294884.8 6381347.9 4200181.5 8231303 6071321.4 5973114.3 4259167.2 8619858.2 8521437.1 8595062.3 8488132.5 8533760.1 8314259 8330578.5 8474425 8402562.9 8317569 8574492.5 8518646.4 8564481.7 8316283.5 2498456.8 6581511.5 6559696.9 8165080.9 8153198.8 7700861.5 8149233.6 6631513.1 8143233.8 8249165.8 8354833.6 6477000.5 6752396.2 8616831.8 6660588.3 8607457.5 7915291.1 8010680 4557875.2 8152279.7 7980861.5 6223855.1 6694044.8 6900534.1 6787089.5 6440480.8 230.9554_179 - - - - - 230.9554 179 4 230.9554_84.7 15294857.1 3016345.4 1463364.7 2619177.1 8911857 8209994 6083159.3 9432818 9244285.3 9043385.9 9169247.9 9097533 9086596.3 8898398.9 8781046.8 8811315.9 9359518.1 9372682.9 9322788.9 9114784 8758971.2 9136937.2 5891185.2 9477022 9072451.9 1465812.8 2792692.2 8568387.6 9930001.5 9380049.8 7550698.6 9255992.7 9136184 9098729.3 7858266.6 9681749.7 9383026.3 9613126 9633146.3 10595918.4 7332557.9 10535585 10740254.6 10893122.5 10560225.5 10790766.2 10973757.3 10809887.8 1995085.3 2168449.5 6594326.1 5655017 1646124.3 2863384 9648109.3 9567383.4 9986794.2 7971399.9 9747235.3 9717512 10032379.6 9542491.1 9675941.5 9490749 7014899.2 9879541.7 9848697 9414879.3 9812664.5 9865689.6 9616448.6 6100349.5 8870356.7 9779911.6 1902093.6 788843.3 10191296.4 9878133.9 9968814 10147550.7 7916479.3 10237120 9967884.5 9884365 10450872.5 9859066 9695522 10207406.2 6776184.1 9784886.3 9581917.6 10221129.9 9085779.5 9970399.8 10070925.8 9905954 10001352.5 1366719.3 1683385 1988991.1 2201227.8 1038623.4 1750776.4 9038417.8 9488759 9084127.1 9732190.8 6516355.4 6918940.9 9583186.5 9880303 9509862.1 10109545.7 9569448.6 10070597.1 9861041.9 9868390 10014180.5 9735875 9354922 9879153.8 10231292.2 9825627.4 2033430.7 6539839.4 9930738.3 8768782.5 9967809.1 9642241.2 10158696.7 9775665 9902629.3 9667612.3 9718215.8 10162270.3 9555782.2 10003793.3 5142868.3 10477159.4 9950306.7 10021774.7 10292794 10124529.2 10003165 10276695 10045414.5 1086415 2169209.5 2152336.5 3043999.8 1830964.9 2212064.3 5596776.8 9710924.7 8693950.1 9558342.3 9745336.3 6205542.7 9101572.1 9892263.4 8959921.2 9362736.8 9619501.2 9662982.8 9896808.7 8459131.8 10056569.4 10127790.3 9921588.4 6651712.9 9876136.3 9908565.8 10331960.4 2676309 2049336.7 10239301.5 10260736.5 10324248.7 10422153.7 10280568.6 10345374.5 9692118.4 10384483.4 10886923.3 10285502.2 10714790.5 10522761.2 10157008.2 10480532.5 6786134.7 6973607.3 11078422.5 6612109.1 11006145.8 10858647.3 10616926.5 1518668.6 3978925.2 2451738.8 1750533 2062604.2 2172654.7 9887150.1 9728561 9584861.8 9644268.6 8770907.4 10511408.6 10067790.8 7979196.3 10247228.8 10252119.6 9605160 10228086.8 7668908.2 10016684.5 10498053 7646660.4 10459819.9 10408524.9 10232310.2 9940052 1788551 1808493.2 10023346.7 10171159 9853799.7 9902529.3 10025767.4 10216765.5 10059111.1 9595110.9 10295156.3 10208949.9 8437301 10142243.6 10398261.6 10058216.4 9041967.3 10318064.6 10072049.6 10143352.2 9890621.2 2199887 3201639.2 2058359 7354351.2 230.9554_84.7 - - - - - 230.9554 84.7 4 230.9969_31.6 6724709.6 9582505.4 8029324.6 8392798.9 7121835.8 0 1967224.4 0 62928583.2 3105908 13428241.4 2275980.3 0 2774576.9 2545338 13406174.9 0 3002079.3 0 5602431.5 1731315.1 2618724 1414489.4 8757091.9 9020269.7 8066516.5 8388480 3931379.1 3261980.3 13678707.9 5070874.1 0 2418124.4 2767649.4 1466351.2 2201918.2 9686696.7 9612402.3 3353227.1 0 60454193.1 1551984.3 3081107.3 2988329.7 0 2239191.8 17286902.1 2897266 7196145.7 7445024.5 12239724.5 17369505.9 9468934.2 10601492.1 2844377.7 1142026.1 553214.3 1042119.9 9520290.5 3227092.6 3541880.9 0 1962916.6 2700465.8 3377809 0 3930701.8 0 8519641.2 0 0 14654840.1 32069863.5 0 11664734.5 11090808 10883335.5 30990149.9 0 6366780.1 0 375861.6 2326181.5 1021588.4 27640405.9 203876.2 26679334.6 1605873.9 3787957.5 0 9740984.2 0 5944521.7 0 673022.1 0 8610350 14916389.1 12999848.2 22270648.7 11203926.1 7883672 6714009.3 4046302.9 0 2773041 0 0 5583720 0 2986965.4 2409842 2550017.7 0 10648139.4 6119275.4 0 3366119.8 2331252.3 58762311.5 2715331.6 2227442.4 0 9350308.1 2636433.2 2742693.6 5030269.2 0 10547052.2 0 3430002.9 3146866.8 3713791.9 3893166.3 2570572.4 4660973.4 0 3553305.6 58158409.7 6937138.9 0 7704927.5 0 2952369.1 4814885.1 0 9343160.8 9394679.5 10751217.7 11737667.7 8059525.1 8474409.9 0 6040898.7 2128589.7 26782708.2 872847.4 1516640.7 0 1585780.1 3541568.1 0 2297363.3 2805149.5 11366081.6 5705662.1 2489948.7 51603721.3 8426357.4 0 0 1795011 2898853.1 7889201.2 8468871.5 0 919130.2 1190087.4 6534701.1 1901378.8 8821008.3 1793754 54075264.6 0 0 1643576.2 1204050.1 761550.8 5652578.6 38083969.9 0 1337025.9 2497679.3 3262790.2 1349056.3 1876718.4 11967788.9 13086147.7 12624609.9 7158114.9 4641686.8 4752409.1 11684162.6 24366514.3 0 10447497.3 0 0 0 0 21368401.8 21392884.5 0 5717.1 10705988.5 0 0 0 14844749.6 0 9627314.4 0 4068405.6 4205144.2 22978069.5 0 63508954.6 11211601.1 0 0 2299144.1 0 20404935.9 0 24578758.1 0 0 0 0 0 31041525.8 0 8940461.8 5459541.3 4665972.3 8721626.9 4231005.6 230.9969_31.6 C19115 Chlorfenprop-methyl M-H Unique NA 230.9969 31.6 3 231.0121_56 0 0 0 0 0 0 0 0 631121.2 0 0 0 0 234752.3 866454.1 263831.8 292762.2 0 0 606285 741472.9 377415.3 610963.7 0 602061.3 0 0 0 653573.3 0 0 0 0 679784.9 193230.1 0 0 935912.5 433899.8 0 364251.8 844999.2 775041.5 976680.2 0 572771.7 185411.7 299095.6 0 0 0 0 0 0 0 567606 693996.9 0 368415.1 268157.7 577916.4 0 663586.7 633690.4 691101.9 384962.9 699660.3 0 826430.6 605240.2 0 280418.4 703005.7 1183520.7 0 0 181582.9 724823.7 498300.6 351650.9 0 664056.1 1601855 519733.5 438734.1 646676.2 0 0 0 271414.2 350513.5 0 220293.4 918228.9 69636.3 688863.9 248446.9 0 0 0 0 0 0 460389.6 438477.3 462026.1 535889.7 250665.3 332189.6 465630.1 615736.1 619977.3 678457.2 0 0 547110.5 0 0 471176.3 540931.5 0 0 632854.6 0 660079 546061.7 440335 593003.5 0 512813.5 443119.6 0 359765.2 480989.3 419954.1 0 388195.7 454333.3 378842.8 1888729.2 0 900662.7 0 0 0 1400873.5 0 0 0 0 0 0 0 0 0 553557.3 0 0 0 301992.7 0 0 0 181931.7 0 0 0 872057.9 0 0 0 345335.9 0 0 0 0 0 434377 600141.7 686231.7 0 0 1226347.1 0 0 0 813760.3 0 303963.3 555761.3 0 0 0 696472.5 815734.4 650945.1 0 0 0 0 0 0 0 0 832691.9 0 410029 0 684378.2 0 669126 540415.9 0 281078.8 899114.9 0 0 959536.4 611303.2 696232.5 0 833607.9 0 0 207746.1 0 0 0 489297 602815.4 652366.9 0 580680.8 0 0 0 517822.2 380390.9 0 0 597800.8 981319.7 0 0 0 0 0 231.0121_56 C14216 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene) M-H2O-H Unique NA 231.0121 56 4 231.0173_24 3540389.9 1911505.7 2172026.7 1873300 3494141.9 4761229.8 4399748.2 2244160.9 3866770.3 1858981.1 7943040 3134987.5 2348293.5 1672283.5 3799209.8 2639985.3 2061062.5 1854258.3 0 1720652 1858458.5 2219268.5 1624678.6 3025016.1 1791950.5 3206770.1 1793172.4 5222134.9 3053020.9 4345562.2 2254263.2 1933383.6 2531652.3 2370714.6 3328065.3 2384294.8 3245019.7 2727858.8 4431469.3 1907119.8 2212765.1 4167838.5 1735498.2 3094919.6 2398406.5 2002153.9 3380515.9 3421561.5 2872111.9 1367566.5 2648880.3 1976004.6 1948500 1541255.5 3995780.3 2135223.2 2901158.4 3503914.9 2236005.3 2892250.3 3545490.4 2005951.7 2723007.2 1153529.1 1941935 4038692.2 5232912.1 3607329.7 2707506.4 2887875 3674392.4 2229465.5 3432868.9 3818267.7 1174980.2 1610556.8 2312532.1 4881225.1 2995112.4 3349534.7 2201820.3 3432312.3 3983912.6 3524684.3 2560443.9 2559850.5 3538975.8 2281161.7 2666592 2149054.9 1723455 1851557.9 2830683.8 3442335.5 4799045.9 2684477.1 2671710.3 1151956.7 1617307.5 1383640.8 2366534.6 1836973.9 1967567.1 0 2465355.5 1777768.2 2931219.3 2897541.8 3369119.7 3195570.9 2656296.1 3368971.9 3146109 2480667.9 2901247.9 2991147.8 2777699.1 1849337.1 3290423.5 2874289 2155156.5 2013782.8 1903836.5 2047919.2 2166782.6 2979817.9 1220373.4 2777598.8 2889181.3 2423712.2 2075951.6 2464730.3 2836132.6 1839184.5 2976245.4 2637452 2985356.9 2750572.8 2820859.9 8871404.5 4375233.3 2602328.2 3519308 3412338.7 3153075.1 3036179.7 2589444.3 2661741.4 3340370.3 1742660.2 2142413.2 1564764.5 2021568.9 4446676.6 2764154.2 7122741.2 2532797.9 2256707.6 3633655.5 3304028.5 2799199.3 3569308.4 2705621.3 2998821.3 5945573.4 1783773.4 3288612.2 2693329.8 2271954.4 2863742.6 2967302.3 4495100.2 2024013.1 1839194.5 1617733.9 3170628.8 2742347.1 2287206.4 3129329.4 3244678.4 2159947.3 2663775.9 1182140.8 3769251.8 1835469.2 1407216 3028254.8 2219657.9 2455750.3 3445792.5 2852662.8 2143960.7 3254000 1913072.6 3964557.3 2215412 3813975.5 1322027.1 1097106.3 2237258.2 2005930 2269969.1 2401914.4 7183966.3 2922154.3 1908844 2843505.8 3465802.4 2154233 3623445.4 3342701.3 2742004.5 2049090 2895890.4 4540287.1 4075630.5 2519518.6 2564415.5 3744329.1 2198807.6 2685439.3 2895950.1 2334437 2233813.8 3493202.1 3482170.4 2289971.8 2247253.1 2798119.5 2794858.6 3178845.7 2722380.7 2592859.4 2505007.6 501845.1 3007414.4 6542410.1 3344782.3 3062009.1 2701659 1141953.9 2353925 2166508.8 1951572.3 1490108 1593209.4 1327569.5 231.0173_24 C13668 CNQX;6-Cyano-7-nitroquinoxaline-23-dione M-H Unique NA 231.0173 24 3 231.0332_38.1 2109670.2 1832459.6 1880574.3 1983609.1 0 1890557.2 2700583.6 1573212.5 1815964 1684427.4 1460485.5 1867759.7 1380705.9 0 36262292.4 0 1401818.8 0 1368928.7 0 2107434.7 1419519 2622908.3 1634399.7 1473880.9 2372274.5 2026474.3 1350164.6 1463882.6 1504294.1 1468761.4 1851668.1 1734006.2 1953401.3 0 0 1622912.4 1579349.6 0 2088046 1728592.5 2302060.5 39207067.2 0 0 2745915.5 0 2086400.2 2027808.1 1873006.9 1943008.5 1062086.6 4320880.1 3771399.9 298735.8 0 0 0 0 4518972.1 1296316.3 0 0 0 0 6824278.8 2270614 2047166.4 0 0 0 0 557419.2 2092406.5 97866.6 1605707.8 88538.4 0 0 22464102.6 13566611.8 24777553.6 8460320.5 0 305817.7 0 0 5904462.7 6052729 0 8695704.5 15959879.5 4948395.5 2920668.8 0 0 2048055.2 836761.1 366414 289450.4 1824106.6 2389336.2 2902685.4 0 0 0 0 738390.4 0 0 47496 8037402.8 0 2727390.2 24894569.3 0 0 706572.2 1305669.3 0 0 1692477.2 0 1430141.1 0 0 6275616.8 0 18699489 0 0 0 3813207.5 14402176 0 0 0 0 0 0 0 0 0 1011062.1 71552.5 0 1591377.9 1344204 1545623.6 1887686.4 334290.2 2823586.2 0 0 0 0 214252.4 6830120.5 4684735.4 0 0 0 0 0 0 20080254.8 0 21566009.7 0 0 0 8743100.3 0 939960.7 1318418.4 0 0 0 719042.7 231263.5 0 9691236.5 21003556.3 0 7165721.4 0 2932121.2 12747633.4 140505.4 0 0 0 0 8656415.3 1481802.5 0 3317431.5 3872508.9 1446596.8 3077905.3 2145983.6 1980653.6 1808524.8 0 1315846.3 0 5478827.6 0 527972 953122.7 2973260.1 2380545.6 0 0 2816410.6 3830097 1932012.1 0 13871175.3 0 2734376.5 5944745 6838882.4 7144700.7 0 0 9318564.2 0 0 106856.4 0 345681.8 19675085.5 0 0 856156.9 0 0 964202.2 0 11348272.5 0 2259402.4 1489520.9 1539829.8 2941888.1 5812273.9 231.0332_38.1 C07658 Sulfadiazine M-H2O-H Unique InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N 231.0332 38.1 4 231.0512_32.6 1937632.9 0 0 0 5408263.5 1726237 564509.4 1696120.7 5875683.5 8291751.9 7426234.2 4736568.6 0 2799319.8 2461214.9 5744113.5 7759128.9 6242784.3 13205894.8 3779833.4 4262201 4765092.5 810703.6 7801996.3 0 0 0 11430036.4 5172236.3 6887069.4 10105188.8 2450948.1 4259373.2 3361029.9 3585277.8 3796715.7 7749504.2 0 5710039.4 0 5050110.2 5934281.1 1621111.1 1835610.2 8777924.9 2633708 4942679 4462353.2 3529518.8 0 0 0 0 5251332.4 6150520 2737653.8 2556705.6 1309239.2 3057690.8 3192733.1 6087455.1 5152316.9 4205994.1 6241859.6 6489349.3 6392948.9 6198481.3 5037027.1 38733 0 3690288.3 0 4965545.2 1047187.8 5330816.9 0 1425045.2 6336425.3 5843461.3 5468370.7 10102833.5 5544626.8 6300251.6 3726491.7 3642366.3 2378813.4 3675355.6 7748409.9 4412246.1 1457327.2 3164572.5 11035936.3 3783218.4 2172613.6 3018445.2 5315299.8 2012572.6 0 0 0 1053999.7 1045337.8 1679853.2 2524221.5 3928677.8 4199533.8 2355089.3 1883800.1 3587074.7 3740210.3 1821037.4 3949817.7 2258468.3 3178220.1 5599408 2330584.4 3423102.7 2766180.4 1873957.5 2055091.5 4251071.3 2552438.7 3627067.8 1072100.7 2807218 2258034.6 2685355.7 3273771.1 5692307 3287136.1 3546466.7 25425670.4 2691728.5 4459589.9 2896187.9 20378120.7 2540296.8 1870744.9 2182500.8 4221105.1 4035915.5 2224457.6 3881014.2 2886762.2 4342015.3 2582164.6 1856240.6 1110333.4 2658081.5 586174.1 873591.7 1189216.3 6422650.9 2632334.4 2304664.6 1322514.2 15053890.7 3409981.1 3108204.8 2458615.6 3347327.4 18020806.6 1470516.5 1110259 4451749.4 2441185.8 2019042.8 3083476.3 1554670.4 15091714.4 1116426.9 2279678.8 3228798.8 0 1497513.7 1427010.5 1004505.2 2619619.4 9284612.7 3305606.1 2052668.2 1726817.6 3798958.4 1398673 4586940 3492289.8 2505060.6 2436099.5 7536518.2 1361913 15826567.3 2955256.7 7583125.9 4988863.9 1917070.3 3050370.2 1964644.7 648143.4 0 0 0 0 4486626.4 7509096.6 2560358.4 5214837.7 1382686.5 4342905.9 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27297.8 58355.8 29432.4 82460.9 231.139_161.9 C09289;C09382;C09383;C09384;C09408;C09454;C09466;C09484;C09692;C09710;C17488;C17884;C17886 Alantolactone;Costunolide;()-Costunolide;alpha-Cyclocostunolide;beta-Cyclocostunolide;Eremofrullanolide;Frullanolide;Glechomanolide;Isoalantolactone;Isovelleral;Pinguisone;Furanogermenone;3beta-Hydroxyatractylon;Atractylenolide II M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PXOYOCNNSUAQNS-UHFFFAOYNA-N;InChIKey=HRYLQFBHBWLLLL-GYIATTAWNA-N;NA;NA;NA;NA;NA;InChIKey=CVUANYCQTOGILD-UHFFFAOYNA-N;NA;NA;InChIKey=ZLESWHXADLWJPV-WULJGHCXNA-N;NA;NA 231.139 161.9 3;3;3;3;3;3;3;3;3;3;3;3;3 231.1462_23.9 3409354.4 2079410.8 2101262.2 1855937.1 4042566.5 2279946.5 2582135.3 3016292.6 1577872.1 3870538.6 9226539.1 1773016 1908717.2 4183934.4 2339715.1 1633012.5 1943666.8 2485464.5 0 2099504 2071023 2750076 1866753.1 3242236 2686997.3 2119175.6 1994012 1320604.2 2335076.5 3903642.7 3674847.8 2731162.2 2825866.6 2086584.9 2210879.1 3613156.1 2395555 2838722.7 2340393.9 1974308.2 2554596.9 2432491.5 1897480.6 3983603.3 2435537.4 2088055.4 3735821.4 3931574.5 2131795.7 2882097 3052879.4 2324193.8 1807762.4 1227014.9 1895879.7 2661321.8 2555918 3041431.1 2287179.4 2507288.7 2353535.6 1281062.9 2650022.1 1905863.5 1781188.2 3205066.5 2852511.3 3176028.3 3276126 2559488.6 1757956.5 2152123 3580446 7842913.2 1243472.8 1479391.2 2494254 2746518.7 2884204 3538337.2 3722896.5 2795261.5 3447769.9 3273295.5 4494380.1 2498662.4 4105839.2 2660124.8 2747993.6 2558037.3 3658633.1 1950193.1 2600241.8 4389321.4 2949708.4 1966731.7 3050705.2 1263753.2 1263953.8 1606968.1 1735376.6 1324707 1393864.2 6747987 2201937.4 3264859 4631151.2 2652776.3 3261108.1 2783472.7 2283216.2 2880950.3 3718997.1 2133859.2 2683259.3 2508428.3 2165572.3 3957108.1 1691168.7 2662766.1 2197451.5 3024208.6 1863337.3 1694813.5 2459904.6 2629146.8 1890403.8 2340047.7 2150864.5 2463570.6 2572585.8 2752224.2 2175918.3 1811236.7 2741482.1 2655139.5 6911665.9 2406854.3 1723608.2 4872039.1 3860860.2 2716350 3160316.8 2717411.2 2978561 2406869.2 2083639 2063484.5 2941931.5 1744503.6 1805554.9 1402212.4 2334076.6 1883421.4 2470447.6 0 2561020.9 2421327.8 3498937.5 2153623.4 2631365.5 3205744.8 2748567.6 2950861.9 7363531.5 2236082.2 3568650.5 2614385.6 2882039.4 2485716 3487862.6 4226536.3 3446661.5 1467544 709878.9 2705988.5 2976626.5 2826841.6 1517956.1 3056317 3255710.1 2795073.3 3678656.6 3434486.8 2043222 2168509.4 2318401.1 4307614.3 2231674.7 3794571.8 2337637.6 2462749.2 3265628.5 1940644.8 5729623.6 1760288.5 1835490.5 670828.5 1171517.2 2080767.3 1659456.4 1580585.7 2550930.4 8437328.9 2326043.7 2579674.8 2483017.2 2013430.3 2006352 3167602.2 3417774.2 3028806.3 3030320.6 3056060.6 2920279.7 3249216.2 3384053.9 3138118.8 3369325.6 2465082.6 2897340.5 2323489.7 1789519.4 2101175.8 3086302.9 2749677.6 3305430.7 2476389.8 2568145.9 2629295.8 2675470.5 2232410.4 2231739.6 2497490.5 1141510.6 2912264.4 1815851.7 6325349.5 3202643 2659514.3 1599294.2 1769541.8 2519518.1 1651737 1456666.5 2138513.5 3066718.2 231.1462_23.9 - - - - - 231.1462 23.9 4 231.16_51 498248.5 183668.1 496363.6 277897.2 428907.7 547692.1 29859.6 309411.3 159062.3 552291.9 243249.7 215851.8 310686.9 147655.9 107239.4 660442.8 551525.5 1052341.4 283217.8 259395.1 1499932.1 240921.3 50207.5 441262 69111.5 137149 178703.6 268745.4 117689.2 147643.9 311013.3 578009.6 152469.9 481923.5 454861.5 365949.1 116578.8 679476.5 0 508423 217074.2 456859.5 183211 2406777.5 562847.7 542016.1 897408.3 624944.7 313486.1 342072.1 634662.9 207819.3 51212.2 285860 184015.7 84744.2 1161407.7 337576.9 344094.2 880802.9 773772.4 101684.6 262359 656845 305739.2 1284061.4 0 196893.8 1377755.8 155101.2 91906.8 161265.5 187892.3 1105302.5 378769.5 91154.7 152780.4 211018.4 93856.2 964377.4 0 0 292484.8 0 303006.6 76107.1 1395825 289884.7 213975.9 87631.4 978675.1 213518.5 237653.5 1796745.8 143687.7 933933.7 144947.7 209998.5 258556.2 312527.1 176280.3 220204.4 1109182.8 169856.6 214269 0 1614354.4 1288100.6 0 333199.4 502082.4 465680.6 183982.9 0 547296.7 171655.1 172333.4 237720.2 450300.1 149614.9 0 228921.1 375956 141144.8 275586 435821.7 145557.7 158820.8 346314 223816.9 395889.7 969196.2 269601 312239.8 206233.8 208229.3 316329.3 145137.2 1144115.2 410796.5 103823 213959.5 121424 0 192572.5 0 1658102.5 182834 1678435.9 320334.9 239026.4 132960.5 399393.7 40536.2 322496.5 620148.5 387204.9 57561 304032 424567.4 317411.4 487320.1 661183.6 599002 1675052.9 267048.7 442643.2 227753.3 1010814.7 230170.2 480121.6 276328.7 375031.7 329449.4 241535 464592.9 191633.4 160454.5 358978.1 116118.4 1072471.7 152852.4 88093.3 0 456051.7 283125.1 237927.2 135068.8 141271.7 1638359.2 0 217092.1 1854013.9 616107.4 599118.5 143823.9 357071.1 168487.3 158295.4 165161.9 169469.1 251370.4 254846.8 190986.3 176033.7 322304.8 253378.7 240185.2 213182 368230.4 1256784 2490953.9 375837.2 270385.5 0 0 1152238.8 0 301013.5 222509.7 455225.8 919858.2 228963.6 170640.3 1220137.6 266914.7 410729.4 340979.2 218246.6 191508.1 397644.4 156295.7 955868.6 794020 212042.4 312888.9 273118.7 181738.2 340483 997856.3 256548.6 209257.2 321449.6 201051.5 143969.1 139245.4 0 231.16_51 - - - - - 231.16 51 4 231.1602_131 150941.3 77180.9 72485.6 194203 116256.4 200887.6 0 131421.3 152581.6 240063.3 221302.4 126430.4 70482.9 130142.9 132388.7 146919.8 124848.3 114863 185621.1 161013.5 175563.2 113368.6 154094.8 93418.5 138004.4 157510.9 111602.8 449572.5 135622 137846.4 170156.2 128023.4 142708.2 125298.9 113857.9 127481.9 134156.3 183361.2 94272.6 168540.1 181467.8 110878.6 285958.3 164291.1 170537.9 95924.8 154419.2 110079.2 72831.2 68375.7 141573.9 157833.8 185240.4 127386.4 200407 98131 66684.9 167444.8 89930.3 210998.7 170535.4 304535.4 87793.9 188567.4 211528.2 169483.6 0 88066.4 137340.5 159990.6 361442.2 320919.7 186309.6 79800.8 128199.3 167387.8 168432.8 151549.3 171432.1 123122.7 0 144846.6 208129.6 0 79657.4 120074.7 124831.2 54675.1 170468.5 119158.9 132721.9 106851.6 124305.7 129468.2 77445.4 130869.4 88746.7 170777.2 71449.8 190493.3 127996.5 56904.3 144136.5 271640.1 108149.5 0 168682.8 117277.1 146688.5 142083.5 239737.6 113251.4 106711.9 0 74755.9 148116.2 215267.5 258357.5 108906.1 118827.4 0 107880.2 110709.9 99531.9 148160.5 148727.8 250453.2 0 36963.5 143191.7 64314.8 174663.6 259042.6 151816.3 116387.8 55017.7 263287.9 116784 183565.9 65971 135061 214836.2 100562.4 0 197156.1 130062.9 223756.1 153901 103496.9 188492.2 67831.1 241778.8 117901.9 188505 103967.5 86424.6 208577.4 169412.2 223770.6 166723.1 151275.1 99066.1 123316.6 127723 191237.7 209742.9 225919.5 124285.4 161325.8 55284.9 10569.8 183679 132281.7 68824.1 122725 141032.8 73016.1 166812.3 190062.6 80079.7 225708.5 124079.5 191754.9 0 128436.6 120202.2 119398.2 192481.9 126965.4 277517.4 0 46545.9 185562.9 61300.4 171600.4 288075.4 154717.6 135398.3 151701.6 149968.1 109247.3 133085.1 75512.7 109281.9 184395.9 120916.7 123386.6 181049 250482.1 135157.7 113352.5 273725.9 161811.9 77606.4 0 0 241966.4 0 135538 132254.1 96171.5 170154 155141.6 113352.1 275271.6 170992.9 66216.6 120642.8 125759 215324.3 92282.4 173085 187382.5 73861.7 118375.7 47318.8 296128.8 157287.2 115156.6 145997.8 280881.6 191149.1 190310.5 76291.7 63851.8 112346.9 0 231.1602_131 - - - - - 231.1602 131 4 231.5531_33.8 2012584.2 0 0 0 1760672.9 1103655.3 0 0 2079153.9 1034807.6 1566682.9 1975225 0 1710554.3 3932225 1033715.5 1597159 1504629.9 1555688.5 1692540.2 1202501.1 1454102.7 0 960255.1 0 5106756.5 1584378.2 1458355.8 2195991.3 1038349.3 2206765.7 0 1578009.9 1250724.5 1177462.6 3026740.1 707416.8 0 2072480.3 0 1445250 1232533 2314615.8 3092497.7 1539654.3 2103879.4 1863764.1 4159469.3 2890652.9 3238265.7 6566091.6 0 0 0 2538057 669576.9 965526.1 841441.7 2836088.8 2102100.4 2079425.2 1659931.6 0 3236343.6 4988948.7 2584960 0 1780487.7 0 0 2237846.5 0 2009548.9 0 0 0 0 2855366.4 2259598 0 1745530.3 0 2989406 528896.3 797682.7 1572588.3 3722280.7 3285072.9 0 0 2447309.2 947536.7 0 843605.9 818716.3 2811770.9 0 0 781069.7 0 0 0 0 0 971072.1 1676390 2556332.7 0 1581833.8 2892990.4 4991781.6 1949475.1 0 1800995.7 1197522.1 3211400.5 1099972.8 1974673.5 0 2340682.2 1248248.8 1954512.1 3810967.7 0 2504236.5 1790637.3 3748771.3 1506598.5 1195218.3 1021014.8 2199403.2 4662150.5 4920190.7 677203.1 778181.2 1760526.3 0 0 0 1223359.1 1164324 965800.8 1388992.6 1816391.9 1418845.5 946822.7 0 0 3723115.1 2002880.9 0 2476895 2043046.6 651211.3 891219.8 2073780.8 1130646.4 1413495.3 904454.2 3174402.5 1136137.3 1133179.5 1443948.3 961838.7 1856125.4 0 1643756.7 1313776.1 4234367.1 2686108.7 1314180.4 1920899.5 1090885.5 7204527.1 4658339.3 2612899.4 0 2257994 1768186.3 1943817.3 3484169.1 0 1120020.4 0 1377206.4 966153.3 2225263.4 1785514.6 2743811.1 1745018.6 1571321.5 1626999.9 1869369.3 1530096.1 2159926.7 1879535.1 0 4366749.6 0 0 0 0 0 1130006.9 3074600.7 1549035.9 1485171.7 2005582.3 2714396.3 1632036.8 1845307.4 2226177.4 0 1770925.2 0 4318159.4 1570584.3 1778091.2 0 3556033.3 558262.7 5956451.7 0 0 1381540.6 1598307.5 1302204.9 0 3400426.4 1751067.4 2383573.2 3701337.6 0 3448599.2 0 1192625.5 1169740.5 2196290.6 1881812.6 1260377.4 1859343.4 1332273.6 912618.8 0 0 0 0 231.5531_33.8 - - - - - 231.5531 33.8 4 231.953_18.7 0 0 0 140740 0 1412114.3 9531.5 0 0 541244.7 629290.2 0 0 1595184.3 17806.1 0 0 0 436143.1 279989 513080.2 0 0 4749.4 437650.3 0 426761.4 245422.1 0 10924.5 0 0 0 149677.2 0 650393.8 0 0 0 1770197.6 0 820977.9 541282.4 0 0 0 0 0 0 0 0 0 0 0 149287.5 1183653.7 0 0 0 122891.6 119678.1 0 135915.7 118687.6 101536.5 134758.6 109877.4 165809.6 208901.6 0 0 662622.3 113888.4 143195.4 0 0 124691.5 0 0 1640739.6 195176.1 0 0 190132.9 79705.3 0 125718.1 0 1838245.4 129735.5 135169.2 131941 134298.8 135262 113666.2 124414.3 146352.2 0 0 0 0 0 0 0 0 0 0 750184.6 0 0 0 337128 0 0 0 847360.3 0 0 0 1591003.5 21630.9 0 0 0 0 0 0 0 0 0 361660.5 0 382584.6 0 0 0 455755.5 0 0 0 795423 0 0 0 0 847567.3 0 0 0 63794.8 89221.5 216673 778110.6 0 86356.6 2605392.7 96189.5 1092176.9 122441.7 79335.9 378175.8 80042.4 362096.6 0 88927.1 0 155601.8 0 0 88591.1 82649.7 71773 101103.4 141706.2 129090.6 586581 0 90650.6 92019.6 0 74862.9 0 0 100338.6 0 0 88671.5 71489.2 478890.4 0 182177.8 0 84151.3 1310857.5 303179.9 0 0 0 0 0 0 0 0 71872 933377.1 0 257392.9 239836.2 82397.3 0 0 65416.8 0 0 0 0 94510.8 0 72268.9 2294749.7 77293.8 259234.6 0 0 0 67413.4 0 401958.1 0 68545.5 0 97122.1 64573.8 0 0 79961.2 0 0 1009875.8 81513 0 67083.9 0 0 50933.1 522953.5 0 231.953_18.7 - - - - - 231.953 18.7 4 232.0145_40 0 0 0 0 0 952008.1 816682.1 287994.4 0 214504.4 0 0 0 435241.4 0 314580.7 0 919332 522263.6 1911235.2 275203 0 653961.6 0 359661.7 0 0 667116.4 0 0 0 0 0 1085790.7 1202686.5 0 998669.9 617832.5 556149.1 0 0 0 0 0 0 0 531081.3 595295.3 0 0 0 0 0 0 614472.2 690305.2 0 0 0 394407.6 1441022.6 0 859828.7 695596.4 0 184244.6 0 257393.4 0 385380.8 0 0 0 0 0 0 0 961122 0 0 0 449285.5 505726 0 0 0 0 813576.7 0 685452.4 1367469.9 0 776000.5 0 306317.5 0 0 0 0 0 0 0 0 0 318828.5 0 433929.1 433198.7 1456722.4 723791.5 305889.4 0 0 1208007.8 810713.7 0 1014151.4 678309.3 382780.2 0 283543.9 2118146.6 0 0 318031.9 0 497821.7 0 710836 418193.1 0 649112.6 467027.2 0 1191385 0 0 0 622208.4 0 0 0 1524668.9 598206.8 378088.6 0 0 0 0 0 0 0 0 599274.2 0 768405.5 0 478025.1 471652.1 409180.3 0 0 0 507530.5 0 786635.5 0 0 0 0 428789.8 0 0 0 0 0 0 1930700.7 0 0 0 439367.2 0 366590.9 0 0 0 1162733.2 0 829778.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261615.6 0 0 0 0 662369.1 0 505050 664025.6 1297484.3 2078120.1 565969.9 869515 0 0 0 0 0 0 0 0 687067.2 706816.8 1309194.5 0 0 204501 0 675832.6 486807.2 0 0 0 438015.4 299484 0 0 0 0 0 232.0145_40 C13734;C16394;C16395;C17942;C18937 2-Amino-5-phosphopentanoic acid;4-Amino-26-dinitrotoluene;2-Amino-46-dinitrotoluene;FR 900098;(3-(Acetylhydroxyamino)propyl)phosphonic acid;Fenaminosulf;para-Dimethylaminoazobenzenediazo sodium sulfonate M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA;NA;NA 232.0145 40 4;4;4;4;4 232.0435_124.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344005.4 0 0 3491378.8 3259882 36067.5 0 0 0 203351.7 0 0 0 0 0 22801.5 0 0 0 108167.5 216156.9 0 0 0 0 75966.5 0 0 0 0 0 845555.9 0 0 0 0 0 0 0 0 334206.3 0 0 0 0 0 0 386290 0 0 637517 339099.5 0 0 2932024 82262 224808.7 0 0 0 0 0 0 0 0 0 0 0 0 0 945665.2 0 0 0 0 0 332270.4 0 0 0 0 179299.7 0 0 0 0 0 0 0 0 1005962.3 788380.3 131194.6 0 528561.4 0 0 0 62623.4 0 0 0 0 0 757098.8 372416.7 0 724701.5 0 0 465982.2 0 0 255457.3 2498820.9 0 2671537.4 0 372428 0 0 0 0 681617.8 0 0 0 966469.2 0 0 402070.8 0 0 0 0 0 0 0 0 0 0 633752.2 470750 0 0 0 0 0 120655.7 0 625215.2 0 627486 0 0 0 0 0 0 0 103122.5 0 0 0 0 0 756136.8 160513.3 0 1064814.3 252773.8 0 0 0 0 800972.5 0 0 527564.2 3461925.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315360.2 0 0 0 5440538.2 0 0 289686 298355.1 0 0 0 0 0 0 0 295372.5 0 0 275431 0 229134.2 0 0 286656.1 0 0 0 415346.2 863469.6 305910.4 0 0 0 0 232.0435_124.9 C03293;C20239 N-Adenylylanthranilate;6-Carboxy-5678-tetrahydropterin;6-Carboxytetrahydropterin M-2H;M+Na-2H Multiple NA;NA 232.0435 124.9 4;4 232.0592_27.5 13711594.5 16814638.6 15571967.7 16250929.9 22631702.9 13550658.6 19320178.4 14979048.3 25026627.3 28491506.7 17028803.8 16897432.5 11411764.5 22535272.3 19008102.5 24521774 24095529.2 24562634.7 23883298.8 20225316 21475641.9 31283239.2 19522262.8 17278472 15700025.1 14536438.2 15131935.9 25239595.2 31110263.5 18379589.2 29912252.8 14676261.3 25458084.6 15812435.6 15995249.6 22994548.1 17947498.7 15155032.2 24807829.6 15240941.2 17909529.4 18761758.3 20082621.6 19483608.3 26172702.1 16023789.6 21281892.9 21437306 15826380.7 16035748.8 20572338.4 16611865.1 10787085.4 11546009.9 21711123.7 29860474.1 15967570 16523994.3 17026557.4 16011768.1 21992866.9 19502555.8 24274514.3 24348581.1 26145287.6 26205775.1 21306447.9 25707923.9 16176765.5 20684104.2 18004867.2 20762311.4 23122602.1 20043134.9 12400326.5 10663129.6 17888416.1 20030362.3 21527828.3 13261223.2 26582454.6 12006651.2 26866944.9 14498256 23243478.6 20396356.7 22319529.2 23503376.9 20244959.4 21482054.4 22807180.5 25142568.6 19904545 20721777.6 15596588.3 23550227.8 21609184.8 16395988.8 11329828 18090973.6 17020353.9 14099815 16334064.3 20653735.4 28756550.7 30079627 17689205.3 14741449.6 17941927.1 19552381.9 21426620.8 23269485.1 21706316.9 20811388.6 25048878.2 18465991.1 21319666.6 17470630.9 16654631.6 18108380.5 24856581.4 18595425.5 21232528.5 17557480.8 21528034.5 19683367.8 15146556.5 19605618.6 24311760.4 20676256.9 24353884.9 21370750.8 19762389.4 25896813.9 21553268.9 20024624.1 18698589.4 9043656.9 16250881.8 19830214.1 27118548.8 19558123.9 23282665.1 17485066.6 28697183 19914947 17472489 18997812.7 15970127 17551629.1 16256184.8 16252799.9 37150465.5 14886845.5 19379075 15229935.3 21883240.2 27936283.8 23984782.8 17444906.7 23913224.3 21342367.8 18193669.9 20803008.9 20558761.6 12713997.8 23501609.8 19358512.5 18514402.6 21996671.8 20984579.3 18108910.9 22822472.1 16166063 16345496.4 16525820.7 20308788.3 18586014.6 18160263.2 18320551.7 22229103.5 15017400.4 18281055 17526956.3 22590537.4 20112761.1 21864655.3 18448865.5 15344698.4 17236511.7 19641301.8 19044675.4 40471689.1 24143868.6 19687006 19289352.5 17162035.2 12640973.2 17420643 17700534.9 15694694 15790891.3 14842921.6 22569753 16690043.9 15235482.3 17177992 21414576.1 17736501.8 29047626.4 23395786.4 22056652.1 20642260.6 21423114.3 18125058.4 19632627.9 18944136.9 34696657.1 13795952.8 17364787.7 23808835.8 18020039.3 14229809.3 15270544.5 21726276.1 21179590.7 23280882.4 17813640.6 18606683.9 16570069.9 35689652.2 19271020.8 16017393.4 17647094.9 11373888 19598102.7 18913642.8 20258188.1 32304594.7 21889693.2 18831284.4 23560218.3 24614029.4 16185308.6 16779468.7 19578295.5 17032366.5 232.0592_27.5 C08062;C10654 2-Hydroxy-6-oxo-(2-aminophenyl)-hexa-24-dienoate;Casimiroin M-H;M-H Multiple NA;InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N 232.0592 27.5 3;3 232.0852_24.2 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230308.7 187599.4 293459.2 319224 303467.8 228223.6 369301.4 308090 280118 282308.7 230334.6 337642.8 365303.1 281627.6 324730 352597.4 369503.5 190223.4 216029.7 229478 185013.6 177196.9 238428.7 339934.3 243627.6 350864.7 248036.9 155511.4 356492.1 237044.5 292051.6 250824.7 340628.4 365924.3 302508.2 230543 273448.9 285026.3 353801.3 173792.4 220507.5 356212.7 335867.5 180450.6 229682.3 234502.8 223009.5 262604.1 234825.1 309215.2 279956.8 267291.6 319113.3 274532 205039.8 233601.5 218784.4 314008.2 318537.9 264920.5 277379.7 346332.9 374735.9 292804.7 211630.5 211402 226316.7 231397.6 232.9514_162.5 - - - - - 232.9514 162.5 4 232.9656_106.1 3389152 2194004.1 182554.8 272238.5 6990063.8 791601.1 6118352.5 5241991.6 3282463 1616332.8 2970305.6 1766542.2 3639533.8 9341149.2 2473454.2 3362548.8 6222430.9 1464434.1 4226005.2 2769810.7 6444032.5 6145545.8 4085705.1 2648445.8 4699189 1789379.2 1729901.3 4228455.6 3394995.8 3167742.6 3583535 5368320.5 2185716.9 4438777.4 4049885.6 3420316.7 3727810.5 3759271.1 7092221.9 5268909.5 4299057.8 563443.5 4288248.1 3011137.3 6318056.5 5130110.6 3925244.9 8186117.6 3566155.4 5098284.1 4498335 2460694.2 2368777.2 2404884.2 1824460.2 3825247.3 2844726.4 5492502.7 1096586.8 7399355.5 3680799.4 1962261.2 2047703.5 826059.4 1721712.1 5663694.4 1794760 3574595.5 5959155 3911000.6 1140897.6 3231283.3 6048052 4794880 2739199.2 2805423.9 5302845.2 2626630.5 3704772.8 7447918.7 5319477.7 6340409.2 3284892.7 7755554.1 3307060.7 3093912.1 5926079.2 5816411 5168881.2 6010366.2 3164210 4089390.5 7576056.4 4258449.6 5659987.6 5843930.3 4325164.6 0 0 4733817 4716783.5 491136.2 279425 5922044.6 3655450.1 6591648.2 7476180.9 5348210.4 1910558.6 1263873 6154585.5 1082117.5 3111637.9 5686684 5190950.7 3435155.5 1414294.9 3192324.8 5911115.7 6220964 5493949.7 4031350.6 5928362 324458.5 4670824.9 3209286.3 3821741.8 6441972.5 4204482.2 4129227 1774158.5 4881045.7 5587552.5 3331435.8 5332909.9 2422432.2 5207191.7 4280085.2 3863904.5 3829904.9 1024217.1 7600952 5050471.8 6190922.6 4823378.3 2529627.5 284003 286241 2743012.9 2749375.5 1079684.6 606346.7 2665436.1 6440800.4 3021677.8 8826742.1 1830546.2 2449460.3 6563367.7 4529412.6 6568323.9 2355718.1 6293300.7 3558222 3417908.3 5608444.7 2157215.6 4631483.8 2486815.8 4874328.5 2143075 2294973.9 2721647 449475.1 2516587 4392701 6738585.8 6314531.9 6356016.8 1871442.6 5430683 6259485.6 3598029.8 5940753.4 3703084.1 7028347.4 2097189.9 2268939.2 3750999 4797952.6 4119929.6 5206944.1 2460179.6 3990940.3 4232550.9 4163400.8 530536.8 647622.6 5293610 5427100.8 704958.2 738532.7 3004745.5 6041634.3 2470338.3 2115875.3 3954238.7 6060523.3 3151342.6 3168208.1 3264467.5 5715091.3 7826454 4106906.3 2273243.8 6895093.3 3596195.1 3622914.7 5605269.8 3159018.1 8592288.1 5835565 592608.2 1632228.9 6295396.8 2602264.6 3941668.2 5803450.4 5670770.2 4552071 3794079.1 6321021.8 4510956.5 4273973.9 2891088.8 2073406.3 4304275.5 5540172.6 2096622.6 2510741.6 2126802.1 2455198 2068616.5 805238.6 574218.3 6196061.3 4749618.7 232.9656_106.1 - - - - - 232.9656 106.1 4 232.9791_107.5 8346761.5 2584451.7 1803317.4 1639173.9 2179985.8 1818607.1 2168876.8 1989926.6 2089518.4 2144861.2 1922257.5 1981338.9 2137855.2 2108943.6 1836393.2 1744736.5 2107409.7 1841454.9 1844133.5 1942187.7 2101251.2 2066137.7 2062363.2 2001203.6 2063690.7 1557326.3 1591904.6 2012212.1 2041415.2 1985400.4 1996676 1824718.7 1897894.8 1766023.7 2580851.2 2128618.2 2108979.4 2125753 2271291.8 1799698.9 2177166.1 2501316.3 2112975.9 2511150.9 2439254.3 2263996.1 2208680.6 2018350.2 1646933.5 1654541.4 2182518.2 1029236 699103.1 602218.8 1856241.6 2161092.2 1642553 2455209.4 1900456 1725506.2 2297152.1 1724645 2203175.7 2215300 2073732.6 1991765.5 2534942.9 2150001.1 1782021.5 2237192.3 2129197.2 2789927.5 1816574.7 2812847.2 820010 934530.2 3076862.9 2895651.2 3090930.4 2328118.4 2479490.5 1746735.3 2178333.6 1539577.5 1648302.1 2464177.7 3468178.6 3204718.2 1773280.2 3549524.9 2986203.3 3308996.9 2197962.7 2592003.4 809775 3799194.8 3573124.7 563162.9 1381940.1 3049987.5 2192352.6 834417.6 507162.9 2041794.9 1144571.9 2795653.6 2404711.8 1988867.2 2114336 2228677.9 2279807.3 1721122.1 1120785 2385329 2160224.7 2501014.5 1976002.4 2628797.9 2684991 1631792.4 1496441.9 1685654.6 2867628.2 1349366.2 2156173.1 2989651.1 3511779.4 2612114.9 2467479.8 2361475.7 3175819.2 2232673.2 912104.3 2155309.4 2481228.5 2608744.4 1987739.7 3940264.9 3263990.1 1110120.3 2641570.1 2712970.9 2211851.6 1347357.8 3047466.2 2610588.5 583928.9 617975.1 1897818.1 1647671.6 466021.9 1197030.9 1739460.3 1302416.2 2994314 2512808.7 2205105.2 1435348.3 761091.2 1200647 2059915.3 2573323.9 1418226.1 2140952.2 2847896.9 2234446.2 1114968.9 2713168.9 2107129.3 3469352.6 2515886 2952992.2 2629240.2 2719615.8 1664321.4 1027767.5 2729721 678216.7 3672530.1 2674291.3 2195203.8 2636833.3 1790667.9 3206549.1 1991641.5 1478434.7 3480880.4 3051481.6 2812731.1 4207661.8 730962.4 3209078.8 1848282 1584382.2 3891999.3 3083959.2 907223.4 2014159.1 3405778.4 1601199.5 852490.5 790320.1 2685997.9 2008874.9 2197894.8 2295972.2 1793304.4 2838869.1 1799425.9 2013276.6 1550105.7 2914293.9 2947119.6 1063928.1 2156237 2895789.2 2967216.7 2071987.4 2498739.1 1765588.3 3314194 3423168.7 198361.9 165705.5 1337408.2 2531931.6 2230072.8 3364859.4 2880201.1 2681667.2 3153335 2473585.6 2400403.5 3913385.7 3893398.4 3224384.5 3935060.6 2564449.2 1716426.5 1835637.8 2978276.6 3110449.6 2933250.3 433088.5 1331217 2431182.3 1356408.1 232.9791_107.5 C11020;C20685;C20687 24-DP;Dichlorprop;2-(24-Dichlorophenoxy)propionic acid;(R)-(24-Dichlorophenoxy)propanoate;(R)-Dichlorprop;(S)-(24-Dichlorophenoxy)propanoate;(S)-Dichlorprop M-H;M-H;M-H Multiple NA;NA;NA 232.9791 107.5 3;3;3 232.9947_34.9 1166301.4 0 3376224.9 3698082.2 0 0 712756.4 0 0 0 0 0 0 0 0 0 0 0 11364571.8 0 0 0 0 0 1562964.7 2111931.1 1915943.3 8052767.5 0 0 0 2983552.8 2723242.4 0 0 1875027.1 0 0 0 0 0 0 0 0 0 0 0 0 2699146.2 2303418.6 0 0 1137307.8 729011.1 7455640 0 0 0 3094376.4 0 0 0 0 5009678.9 0 0 0 0 2606018.6 0 0 0 4379634.4 3844361.1 2063571.7 1476299.1 0 4170567 0 0 0 0 0 0 0 0 2391830.2 2946281.6 0 0 0 0 0 0 0 0 0 3608082.9 1770961.6 0 0 4311928.1 2311605.1 0 0 0 0 0 0 0 906510.9 6487817.3 0 0 0 1253619.8 3055300.5 0 0 0 0 0 1456905.5 2790757.3 0 0 0 1070686.3 0 0 0 0 0 10625014.9 0 0 0 0 0 0 2531684 885865.4 0 0 1437712.8 0 2488301.4 3621654.1 0 0 2353082.3 1650509.9 0 2203829.6 0 755249.6 0 5718343.5 3195300.4 0 3226895.3 1768686.4 0 0 1498060.7 0 0 0 0 0 0 8517291.4 0 1885047.4 2164542.3 0 0 0 884319.8 0 0 0 0 0 0 1090351.2 7789008.5 9606740.2 1070457.5 576476.1 1758454.2 1996218.5 0 0 5362308.8 0 2401699.2 3024439.4 0 0 1525394.1 6324805.6 0 0 3081889.2 0 471488.3 0 1510968.1 0 0 0 6081690.5 0 0 0 1419595.9 0 0 474061 0 0 6192418.2 4680782.8 0 0 0 0 380043.4 0 0 0 0 436136.7 0 0 3384319 0 0 0 1790107.2 0 0 8297649.5 5792761.3 0 837121.2 232.9947_34.9 C05690 Se-Methylselenomethionine M+Na-2H Unique NA 232.9947 34.9 4 233.0308_54 343326.5 184973.1 705573.9 318626.8 0 367243.3 0 0 0 0 0 0 197473.4 0 2993683.8 0 550892.2 28118.2 0 0 0 0 0 280829.6 0 424519 546985.2 506336.8 1210635 0 0 0 205548.3 0 0 0 0 0 0 4043153.8 0 0 3044729.2 0 0 0 0 0 413078.3 139885 559587.7 685209.7 708309.7 848220.7 1024837 341491 0 0 1131562.7 0 0 0 0 0 0 0 0 0 892510.6 0 0 0 0 0 385366.2 471581.5 0 0 1646204.7 0 1909278.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362211.9 363525.3 467983 428621.9 287477.7 270077.3 0 0 0 553310 566350 0 0 0 4837432.8 0 0 0 0 0 630269.9 0 0 0 0 0 298614.8 0 0 0 0 2852758.4 0 0 0 0 0 0 0 0 41992.5 0 0 0 0 0 0 0 0 435172.4 478639.4 510043.4 286463.5 300562 3759 0 0 0 3631934.9 0 0 0 0 0 646573.1 0 0 0 1447235.6 0 0 73408.5 0 0 0 0 369047.5 152969.4 887945.7 0 0 0 0 0 0 0 0 0 0 1212908.9 0 0 0 0 0 0 2901970.5 0 0 472955.7 50729 310203.6 490367.6 471570.7 378435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435192.3 502207.2 0 0 0 0 0 0 0 4925407 0 0 335380.2 0 0 0 0 0 0 0 0 0 449143.5 456324.4 0 233.0308_54 - - - - - 233.0308 54 4 233.0571_31.1 108939.4 1378183.3 0 0 2434131.2 0 2506100 0 3284497.2 1042135.2 3640935.7 1768791.4 0 1505329.1 2369909.9 1078567.3 1526030.2 2762565.6 840530.5 2828528.3 1026243.2 2510878 2632815.9 2235382.9 0 0 0 2291485.9 0 3085970.3 2820443.1 0 679841.7 1987137.1 1779062.9 1198455.9 2328935.1 0 2078300.5 0 2357290.7 2363070.8 1418790.6 1682680.3 340134 2755172.4 429673.8 2858128.8 1903885.2 0 0 0 0 0 2698302.1 1453774.7 615210.8 0 2043039.5 2894755.3 2168044.4 0 2004198.4 3722045.8 2332962.6 1545048.3 4534329.3 665050.1 0 2599387.7 0 687696.2 1957490.4 1646644.7 0 0 0 3272338.5 1899209.5 0 1194370.2 341068.8 1769273.8 2426758.9 1112945 0 3062321.1 1825944.1 2723832.8 2418367.7 1725006.4 943089.2 1336597.5 962305.4 0 1820964.2 1280925.2 0 0 0 6012397.2 0 0 1858398.6 1588079.8 1170305.2 3089866.7 878158.9 1209073.5 2537190.2 1355128.8 992385.8 1993805.4 3101718.7 1000074.1 1924681.3 1572843.6 1359285.4 2070199.2 1263861.4 1466121.8 1102865.2 1551118.9 0 3134096.3 2007633.2 1393476 1883658.8 1585689.4 2733234.7 1939518 3434681.1 1314686.9 1332828 1905313.9 2390430.2 4058528.9 0 914869.8 1699511.2 1272835.5 2173109.3 1417453.3 1422053 1458186 1302144.8 0 0 0 0 2405140.5 0 2255844 1480821.8 1562564.4 1880802.7 815099.3 963755.6 1111036 1698319.8 954042.7 3407425.2 939328.8 1208668.9 4129427 3027733.9 1168439.4 439174.5 2377194.7 864832.7 3839074.4 1488736.9 1813802 0 0 830907.6 804449 1964156.4 0 1639290.6 3270244.1 1907063 2995636.2 1628277.9 2010017.6 1775046.6 2626828.9 1839953.5 0 1598815.9 1966112.7 2034833.2 2093577.2 2256003.6 1223118.9 1043106.8 4595796.1 0 0 0 0 0 0 1096436 2102471.3 2882498.8 881749.7 1807640.9 1055435.6 1205066.3 2494231.1 1106533.2 3104505.1 2062035.5 1618464.5 1772957.9 1374545.3 1667206 1964649.6 0 644428.5 3819885 0 0 1205868.8 2002066.9 1338443 1762136 2009017.5 3402385.2 1781494.4 2348937.6 1292949.8 1904673.9 0 818896.3 1797492.9 5019682.8 1435488.8 2576660 2047609.1 984479.2 865621 0 0 3665135 1854291.5 233.0571_31.1 C01408;C01745;C04468;C05648;C11428;C12537;C14233;C16203;C16205;C20227;C20228 Benzoin;2-Hydroxy-12-diphenylethanone;Benzoin tincture;Pinosylvin;35-Stilbenediol;()-cis-34-Dihydrophenanthrene-34-diol;cis-34-Dihydroxy-34-dihydrophenanthrene;5-Hydroxy-N-formylkynurenine;5-Hydroxy-N-formyl-L-kynurenine;trans-9(S)10(S)-Dihydrodiolphenanthrene;Benzyl benzoate;44-Dihydroxystilbene;Anthracene-cis-12-dihydrodiol;cis-12-Dihydroanthracene-12-diol;Anthracene-910-dihydrodiol;(S)-Benzoin;(R)-Benzoin M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=ISAOCJYIOMOJEB-UHFFFAOYNA-N;NA;NA;InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N;NA;InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 233.0571 31.1 4;4;4;4;4;4;4;4;4;4;4 233.0669_26.5 1950712.7 317149.7 333748.2 325391.2 2133762.7 1953515.2 294918.6 809771.6 3645906.5 5603794.7 309002.6 1880140.8 1754288.4 1961467.8 326522.6 1547009.4 2557488.1 1987916.1 3926060.9 336789.7 862888.9 3997989.2 279387.9 1829188.9 295041.6 371433.3 322408.3 4470535.1 3617834.8 298500.4 2437136.3 642083.2 1358478.2 659186.8 1974132.7 1679167.3 1614738.8 338564 4761934.4 1828251.5 3272443.5 1918644.6 638843 318186.4 5260231.2 1021785.8 975299.2 4255282.4 357466.1 2116458.4 2447607.1 273854 239250 238210.2 2450011.9 1373732.1 2688954.5 2400590 180106.6 2213017.1 3354586 2605330.4 2196884.1 2646149.6 2762095.7 1815005 234764 1418558.1 231846.3 227061 2315743.5 653919.3 2736515 680890.5 272815.3 168970.2 991714.1 3016229.1 5179369.3 180833.2 3931706.8 234247.7 4324533.3 184149.8 3191253.6 214879.2 3198089.6 4204510.2 2237556.5 925270.3 2030237.4 4021582.5 1995155 1553501.7 184985 4708983.6 628610.9 1386088.9 274791.6 230807.6 809591.5 0 0 1912742.9 2885670.3 3062627.6 1816567.8 2073406.6 0 2507517.5 3118986.5 4138052.1 2792151.1 2620644 1889372.3 1817938 1971174.2 1131332.6 1978069.5 0 2103255.5 766142 2661443.2 0 0 899031 1942116.9 1915520.6 1593339.2 2533236.3 1802287.1 4530408.8 3586957.2 5919708.7 1327788.5 4540374.8 1865395 0 0 102685.8 2966726.3 1551672.7 2059507.8 3044996.5 3503821.7 1545834 0 0 0 34466.4 1152057.7 976296.4 6872691.1 2167112 1287093.9 0 1392259.4 3055645.7 3609129 661648.4 3129075.1 1171404.1 1414050.6 1038851.7 2696142.4 1276975.2 1419211.8 572712.7 1222301.2 1408434.6 1010421.7 2845388.3 3480889.2 3560457.8 30950.6 406950.2 1337358 9153.8 1810654.4 1500748.5 1036401.7 1461998 589242.8 774686.6 3633814.2 1154841.6 2296277.7 3149158 1828698.1 0 1417971.1 1257104.6 6741609.1 2845054.2 2535919.5 1577594.8 1440473.5 2087726.3 11139.3 49043 80489.9 201560.4 1533638 1071182.5 2697936.7 1755720.8 1682547.1 1926097.1 2565052.2 2603835 2512839.8 2721052.7 3766625.5 425067.7 47962.5 1691294.4 2546046.9 5978497 58102.4 2915041.9 2417519.1 2496188.8 47764.1 2158679.1 1711414.8 3302807 2230241.9 630114.8 52377.7 1493747.8 6733214.3 899927.9 21834.6 1158.6 1094177.4 1614981.1 3765674.2 2959303.5 2583830.4 1466371.3 0 1329687.5 2103760.6 1269886.6 1545314.4 51049.1 1904926.6 233.0669_26.5 C16598;C16600 (R)-(Homo)3-citrate;(R)-2-Hydroxy-126-hexanetricarboxylate;(R)-2-Hydroxy-126-hexanetricarboxylic acid;(-)-threo-Iso(homo)3-citrate;(-)-threo-1-Hydroxy-126-hexanetricarboxylic acid;1-Hydroxyhexane-126-tricarboxylate;threo-(Homo)3-isocitrate M-H;M-H Multiple NA;NA 233.0669 26.5 3;3 233.079_49.3 666965.5 167514731.6 145873584.9 151561338.8 1180685.7 1670039.4 1375451.2 796622.8 2429005.3 4940394.2 3425602.9 1161812.2 735182.3 387458.7 947225.4 759202.8 862854.1 1088060.2 2861908 1468780.6 3927167.3 897253.5 1230928.9 2180582 832816.9 178310400.3 175251353.7 2864694.1 968146.6 4007416.8 1032683.9 771378.9 3335194.4 3742905.5 751758.2 3182729.1 1195888.6 856299.8 432073.4 1102920.5 2141768.7 1417420.8 1104264.2 1601287.3 5544842 1756218 1005626.9 397163.5 126180407.9 112678682.9 168288827.9 206531545.6 153109135.7 100360590.7 2382825 896287.9 1338896.5 1188827.8 3351190.3 171161.9 838423 5468190.8 601302.4 1656567.9 904086.1 2298257.5 0 1232063 3363880.6 3230876.5 3777742.3 405990.8 600597.4 376442.7 143047451.6 151799158.3 597339.4 1788650.7 846660.6 562922.4 3001053.9 274170.5 1256186.9 185965.8 1314514.5 258741.3 1118860 626638.6 613803.1 2263733.4 767473.3 4550397 324681 698636.2 4584.8 0 718431.5 131207629.8 134675122.3 181114615.6 225296266.1 151241237.6 154569720.2 2997063 4139993.2 3761469.6 3398642.9 2380536.4 3457653 3108518.2 2339230.8 2277172.2 2398751 2278143.3 5334245.5 2262938.7 3484023.4 3436051 1649561 3191388.4 1484864.6 4243116.2 2489084.5 152028842.9 3685049.3 3030526.4 2448357.3 2267847.5 3997524.5 2675051.4 1809183.3 5814462.3 3801574.4 2493080 1774491.1 5600964.5 2833053.9 2359241.9 3353078.3 3378739.1 2810672.6 2419624.9 1430837.2 2769205.3 3224585.7 3559426.4 140270181 153186366.5 140592779.4 190252928.3 147762086.9 91067930.1 1892615.2 2604019.8 7626978.6 2033526.3 2171978.2 2609506.1 2221142.8 1441506.3 1490179.4 1857162.4 2273556.3 3761104.4 4298668.4 3384409.2 5641147 2910443.6 2426249.1 2196913.4 3401626.5 1734552.7 1519431.8 183679505 122498072.7 1419116.9 2686829.5 1523004.9 2300290.9 2784414.3 1978181.1 1887390.2 2983362.8 1317748 2177527.8 1766367.5 3270184 1865119.1 2058297.4 2082609.1 1879913.5 1638769.7 2484190 2795322.9 3002969.1 2331838.1 126478586.9 81596812.9 208419051.9 185287019.2 145194119.4 144303417.3 230454.6 166685.6 776977.8 141788.4 776418.3 983868.2 1618473.8 1635799.3 1054308.3 1129955.7 986241.8 0 467412.6 2323810.4 2218824.7 1693581.2 0 925461 618688.3 1029088.7 168046234.3 164625309.3 209745.1 0 451866.1 581844.6 0 0 1577649.5 0 0 0 0 1805276.5 388381.9 0 3576571.7 545877.7 0 0 252933.5 112825733 117696029.5 151235359.3 87193.8 233.079_49.3 C01418;C19998 Cycasin;Anatoxin a(s);Anatoxin-A(S);Phosphoric acid mono(5S)-2-amino-5-(dimethylamino)methyl-45-dihydro-1H-imidazol-1-yl monomethyl ester M-H2O-H;M-H2O-H Multiple InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N;NA 233.079 49.3 4;4 233.086_23.9 9730254.6 3416164.9 4401221.5 4283916.1 10068915.9 4604667.1 3639270.9 3560317 3553115.4 3587511.6 3334059 4090623.1 5001278 3701633.8 3623446.6 4276856.3 4818117 4618499.6 3346843.4 4149841.7 4726945 4758882.7 4307402.6 5932692.7 9119058.8 3061691.5 2988558.4 3678642.5 4520392.6 5864289.9 4944920.8 6296725.6 4021886.5 4698160.7 4910098.2 4302264.1 4831712.6 6515768.2 3575799.2 6156275.3 6061344.2 3438811.9 4705251.6 8249023.3 6139969.2 5489502.8 9837598.8 9750265.1 3462373.6 3555400.3 7044410.5 4869682.3 3374861.9 2609582.9 3723282.6 7595435.5 5930198.2 5883572.9 5158634.8 4551758.5 8226695.6 4089807.9 5851522.7 3364878.4 3286950.6 5786645.2 6071419.6 8848438.9 6020421.9 4778364.5 3911451.4 4007363.4 6418636.5 11776820.6 2311017.9 2767062 5011061.6 5428396.1 5742522 6266381.3 4974781.2 6601568 8030545.3 6106391.9 4598395.1 5661815.8 5480034.1 4821088.7 4392054.4 3903531.4 4310225.2 3774779.9 5326384.7 6138964.9 5716063.3 6307840.2 5908008 1915204.7 1487673.5 3076489 3979185.7 2348834.7 3110271.4 3563908.5 5830667.4 4151574.3 5755980 5111001.9 5188748.4 5465148.1 4877513.2 3191934.6 8850000.4 3929852.4 6089569.6 5493756.6 3939960.2 5465761 5632973.9 5128552.8 7193392.9 8704608.6 6601957.6 3259413.8 4895913.8 6956531 3133564.5 4737944.7 4024276.2 7516931.1 3653023 4410858.4 5301163.5 3131347.3 5856271.5 4067590.3 3944283.8 5021497.1 3671852 9933591.5 11005525.5 6015532.7 6040794.2 5654568.1 5096786.3 4757889.1 4310688.3 4650262.4 5201274.7 4029074.7 3416210.6 2355801.5 4095848.9 3722710.4 4268498.8 3644197.1 5398819.9 3925241.7 7069601.5 5329632.6 5319770.5 5668818.2 9071264.5 5639949.9 3632212.3 3099778.3 6605924.9 6488431.6 2874681.5 7262855.4 6835103.8 3591709.5 6462770.4 3529178.4 1982816 6976828.1 7000653.1 4223554 4590999.1 6502518.9 5099023.4 5061569.1 5323806.8 11265968.3 6397611 4233233.9 6123819.7 3109729.5 5424565.9 6764588.2 5005560.3 8008424.8 6590218.4 4373755.7 4608417.8 4757732.5 3676657.1 1706839.3 2789678.8 3682387.6 2730448.9 2368469.7 6295230.8 3607168.8 6630195.2 5514097.5 4876758.4 11986351.1 4286201.7 5877899.3 6196167.5 5993056.7 4822620.9 6495437.9 5630748.8 8368617.7 5035774.6 4274634 6729184 6349997.8 5044107.3 5233569.7 3623730.4 3547062.3 5875455.5 7474766.5 7022696.5 4551558.1 7821943.4 5318348.6 4647241.1 3891229.7 6065189.9 7992219.7 1239930.7 7338328.1 4730980.1 3285992.1 3633485.1 5682788.5 3597514.9 3417602.7 4493874 3535872.2 2477456.3 2803180.5 4339940.7 233.086_23.9 C18259 1-Methoxypyrene M_[+1] Unique NA 233.086 23.9 2 233.0868_183.3 3745757.3 1683446.1 2151599.5 1909091.2 2324204.4 1622854.9 1704238.1 1472319.7 1517656.4 1687934.2 2535491.2 1557033.4 1695155.5 1576815.6 1733041.9 1706318.5 1576491.4 1872089.9 2049549.8 1756166.9 1487779.5 1649009.9 1900096.7 2151919.2 2059639.8 1580027.3 1697642.1 7679217.6 1930917.7 2309359.9 1826784.9 1861827.7 2292319.5 1578761.9 2143935.2 2160665.4 2138938 1904337.9 1694898.3 2197564.9 2601703.3 1802896.3 2016039.1 4324118.7 4133136.5 3659161.7 4544194 4941751.2 1813593.3 1706146.3 4493184.5 2207979.1 2429576.5 2486271.9 1811451.5 1908420.4 1927398.1 1925550.6 2111002.5 2045803.8 1921193.6 2109088.3 1978367.7 2006782.2 1888998 2479594.8 1763149.1 1922930 1760782.9 2009988.6 2080068 7415380.1 1948444 2105035.4 2310206.3 2216012.7 1821210.2 1917958.1 2013653.7 1997420 1940820.5 2004861.9 2359929.4 2227299.5 1928995.7 1955848.5 1832384.4 1979300.5 2154819.3 5532039.9 2389534.8 2021875.8 7832162.1 2167044.6 2110046 2072080.5 2319433.3 2010981.6 1931891.9 1925602.1 1874746.8 1651227.8 1733697.2 411609.2 2293575.1 2308910.5 2667404.3 2115195.2 2305365.7 2443429.5 2148757.4 1929815.5 1800100.8 2367286.4 2471252.7 2147932.2 2649726.8 2823693.3 2370144.1 2348292.4 2169645.1 3229337.1 2366811.5 1767233.5 2569803.2 2366517.6 2925467.5 2441896.9 1820955.2 2245912.3 2122566.7 2557874.4 2869811 2514911.6 2595791.9 1505768.8 1696520.3 2645382.2 1652840 7021859.3 3686205.4 1693032 4738931.5 3563736.4 2602019.5 1086141.1 1796553.2 1515110.1 1651259.4 1384712.3 887794.5 1205026.7 355224.9 557451.7 1987926.9 436339.8 1819507 2411234.8 3438789.8 2198093.3 3052955 1769366.9 2141499.9 2296057.4 2672104.1 2506893.7 2946688.4 2342348.8 993369.6 2460805 2159018.1 2729612 2820978.6 869448.2 964873.4 2029215.7 3161530.9 1437481.6 1973543.2 2741555.2 2853454.7 2596541 2207366.8 2459555.7 3828438 2662037.5 3307501 5818932.9 5221297.7 3418068.9 5417055 4219347.9 3931917.5 2729188.8 1791577 2310325 1536376.1 962675.7 1049138.9 2210780.3 2286502.1 2169133.6 1937813.2 1688841.3 1886240 2017789.8 2048845.1 1808176.2 1828622.2 2224604.2 2341729.5 2430679 1952092.8 2131827.1 2145749.2 1907376.8 2208645.9 1877369.7 2323913.2 2108052 2333007.4 2321211 2049808.4 1967635.7 2141813.7 2082335.7 2072952.4 2228527.9 2129988.4 2116474.2 2000024.5 9477369.7 2845425.1 2353402.4 1016287.9 2200672.4 2304042.5 3183937.3 2641828.1 2623063.5 2545627 2396856.6 2141396.7 2145657.5 1982598.4 2127465.5 2662192.6 233.0868_183.3 C01453;C14288;C15141 Tacrine;44-Methylenedianiline;44-Diaminodiphenylmethane;N-(Phenylmethyl)-N-methyl-2-pyridinamine M+Cl;M+Cl;M+Cl Multiple InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N;InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N;NA 233.0868 183.3 4;4;4 233.1031_144.7 187207.3 340123.4 124416.7 112915.3 160929.9 279305.4 181611.7 170309.9 354421.7 296525.9 253045.7 256804.3 166025.3 330684.1 435142.7 270897.5 341556.6 206467 221615.4 421997.7 177092.5 342105.4 258606.7 227565.4 172478.6 270548.2 439666.9 231854.1 110792.5 394128.1 388483.2 402654.5 301695.5 239583.5 207047.9 314510.5 318705 271873.3 233519.2 175760.8 330904.3 208022.3 373430.4 118826.3 150733.7 214907.4 237513.5 234023.8 281190.7 208798.2 214550.8 174231.3 159863.4 262420.8 211866.6 300070.6 165045 387484 470715.2 216960.2 245631.8 290130.3 142172 253090 380893.8 338027.8 313157.1 119326.7 337238.4 296244.8 299429.1 143872.6 246326.1 292228.8 250378.4 161009.8 340529.4 267672.5 228980.2 310650.6 246183.7 147638.7 187128.5 370209.7 182160.9 204568 171205.6 187114.4 294333.4 368218.8 343481.6 158740.6 172145.3 178737.6 177135.4 509728.1 370462.5 306224.7 332219.2 254086.9 143812.4 131683.2 157277.7 302179.9 200195.2 228142.5 243714.3 342561.6 253264.9 297057.5 248980.6 255529.2 245823.8 375204.6 79059.2 144643.5 258457.6 226177.3 181270.4 324778.2 401719.5 417684 321809.9 209432.2 371486.4 187926.2 217092.6 247297.1 200481 328291.5 105750.2 318470.8 203910.5 180721.1 474465.7 367492.2 348208.4 219487.8 416397.6 314153 285983.3 226787.7 247037.7 239545.3 219964.3 204656.3 346203.3 263931.4 189304.8 83769 211163.6 227841.2 104544.6 145762.3 295356.8 338652.7 303255.1 317889.9 264731.3 362691.3 185032.6 204090 235483 404289.8 348713.8 275920.8 207087.7 204148.2 134615 357990.7 184289.6 326660.5 321736.9 299264 182354.7 296973.9 356039.8 138294.1 335831 245588.8 447900.2 389325.8 292291 274101 127649.5 182219 287445.9 206599.3 209843.5 199422.2 250099.6 405363.3 216744.5 457968.8 243313.7 275317 173618.2 183929.7 249701.3 267504.7 124560.1 170651.9 189138.4 397853.3 325493.2 380245.6 251966 183606.1 285850.6 260404.8 380021.4 281426.4 186284.6 149990.1 317176.2 170201.6 411782.3 169624.7 166915.4 324325.8 325124.4 174345.4 334584.8 145155.3 383198.1 161784.9 108583.6 222980.5 263007.9 261067.9 329734.6 341591.2 242886.9 254329.3 278051.6 316961.3 242668.3 332171 325316.8 344802.6 303378.2 133425.6 211347 259109.6 73004 264430.3 419790.5 233.1031_144.7 - - - - - 233.1031 144.7 4 233.1208_60.1 370307.4 151064.4 239384.1 248242.3 69589 280598.1 240343.6 98842 53437.8 338700 124091.7 126016.1 136244.9 51619 163984.5 81016.4 7502.6 116960.5 81375.3 264711 75412 233875.9 228797.3 124321.9 52780 480640.1 252373.4 45573.2 247468.8 144085.7 544468.4 106715.2 194204.4 73702.4 158705.9 123593.7 104205.8 247167 120006.3 262315.4 205980.9 130722.9 156683 197481.9 275319.7 234891.3 92649.4 124543.2 238900.7 234282.8 204365.6 114368.3 207894.8 177883.1 105702.6 57939.7 126067.1 103512 126822.4 137690 85440.9 210645.7 582511.7 150234 94751.1 143494.2 0 62463 106814.1 221075.4 117931.9 146721.5 250332 95679.7 245673.7 210978.2 291420.3 277972 31934.1 239697.9 0 223340.3 378657.6 182907.8 216370.8 121651.9 118390.8 260528.2 186564.9 412189.5 127635.8 0 86252.7 75706.3 203368 223461.3 216370.8 169126.5 176109.9 151144.2 156668.7 165015 166117.1 141149.1 189280.9 130389.7 136199.8 0 237342.6 207609.3 135220.7 128924.1 200793.2 89893.8 599288.4 59196.6 309336.9 113987.6 443347.4 218344 0 163993.7 162303.8 195138.9 35535.5 72178.9 210531.7 110725 31380.6 153927.4 101105.9 292703.5 226923.3 182160.6 108571.4 298374.5 107907.8 0 182305.8 267715.9 121553.3 78704.5 0 73453.9 120506 0 296798.9 370499.9 191836.3 142114.2 177990.9 148355.4 443465.6 128759.9 404963.2 115564.2 109788.9 140357.5 107098.9 159812.3 119872.8 249333.2 173170.6 128722.2 228387.5 425003.8 207429.8 93744 169650.8 97552.7 96244.3 137521.6 111872.1 206319 147648.4 133748.4 0 138324.3 192326.2 120505.2 167483.7 214554.1 116415.4 89353.7 0 109598.5 121168.3 156189.2 156330 162452.5 150804.9 133113.3 697724.6 195921.9 97059.4 106931.4 249434.6 232069.5 325115.8 157665.8 225275.5 223351.4 217441.6 171052.7 109597.7 309256.2 140614.2 99890.8 67845.4 131708.4 203698 235392.2 375339 0 134916.7 169542.3 111330.4 89261.3 100880.3 186184.1 93763.7 159335.3 216878 192382.6 95446.7 582758.6 135044.6 122791.3 126966.5 104025.9 104580.3 117678.5 298506.1 102028.8 0 142138.6 267266.2 486262.3 117706.5 71499.9 135810.4 0 99229.8 201952.2 272025.2 176834.7 0 233.1208_60.1 - - - - - 233.1208 60.1 4 233.1394_55.7 191940.6 176006.4 75014.6 188539 68670.3 348608.3 210597 95775.7 271224.7 868622.9 261203.8 113277.3 45740.5 59394.8 135431 96832.6 45723.2 150431.8 316849.6 194154.6 426916.7 403494.9 171419.2 117119.9 224311.6 275868.7 206445 255901.2 332012.2 319848.5 37765 164357.7 166122.3 330613.8 156961.5 94614.6 272772.4 178857.2 72452.9 141881.8 605528.4 217524.5 507411 182223.8 514162.3 258425.8 75591.8 120099 119885.4 122725 206256.7 256903.7 482428.3 150801.8 547708.8 41366.3 161771.8 214207.6 50117.4 164481.4 143487.9 307079.6 79179.3 254031 141726.4 527410.1 231532.8 65294.7 85457.9 443475.1 209818 426629 351086.9 397033.8 172601.6 421572.1 49791.4 300588.4 126820 249654.9 168732.7 133256.7 195379.5 57529.8 177262.2 103789.9 173489.4 104907.6 279883.3 285097.4 402832.5 98671.4 33428.5 190224.1 78626 35901.8 533031.2 268514 123838.9 137741.3 182077.9 156749.7 100429.8 88886 322899.4 199648.5 333019.8 123560.6 412241.7 269640.9 110177.1 152514 374532.2 122617.4 473255.9 196673.3 525743.4 109872.7 231080.4 238313.5 0 419264.5 100437.8 235275.5 199805.3 344087.2 246782.5 68006.8 69098.2 109221 75789 501349.2 202372.9 367912.1 94937.3 224939.2 35230.3 58998 181005.6 242817.9 122506.1 510975.3 191586.6 166099.7 313423.3 262935.9 137978.8 350065.4 122678.9 169176 159098.5 133128 191897.8 156276.9 232166.5 179246.7 1029887.1 168394.6 157091 167563 176458.5 160082 157806.6 190509.6 209678.9 224425.7 196326.3 170846.9 234716.1 967215.9 162519.1 223107.8 162308.7 153565.8 168843.4 167690.4 202446.8 151337.4 325168.6 200972.8 304912.8 179587.8 147360.4 211104.5 170571.6 180392.7 191789.7 188522 176017.8 171394.5 119186.5 156770.6 221329 239528 250385.4 150327.5 218626 231505.7 178588.6 111673.2 159803.7 173184.9 303365 347115.4 182766.1 306653.6 288553.9 100279.8 175006.3 6068.7 196458.9 230495.9 249381.9 129962.8 121875.7 143619 703200.9 290759.6 140336.9 217698 336552.8 302018.9 128311 141328.8 316803.8 349636.7 176404.8 7043.6 134661.8 140380.1 430503.9 262570 139262.5 184071.6 32145 120925.7 559540.8 234007.8 155345.1 118282 553800.9 318104.7 216064.5 46143.5 191802.5 231427.5 63356.8 233.1394_55.7 C02253 Benzoylagmatine M-H Unique NA 233.1394 55.7 3 233.1546_216.8 4863124.9 3875071.6 5744423.1 5005079.9 3996492.5 5499377.8 4340024.4 13619937.2 3938617.5 5927724.9 4540274.3 3643119.7 5666709.4 4324976.6 4788648 3596368.5 6112350.1 4301166.9 4696188 5259673.7 6897180.4 4453863.6 4566850.6 4805083.6 4878074.4 5798398.6 6116773.2 8260325.6 4554166 6519246.2 7274399.9 16527490.5 5731176 10090722.1 5830082.2 5465770.4 5270236.1 6445761.1 6490919.8 7407240.4 6703294.5 4823398.4 7192468.7 7068762.8 7721344.9 7316804.2 8139085.8 5459194.4 7360645.9 7609474.1 7858648.7 4560773.7 5689799.1 5000898.2 3965234.2 4367802.6 5450921.3 5011000.4 4787913.4 5476401.6 5152403.7 7794783.3 5485999.1 4141880.8 5150257.9 7846043.9 4764467.3 5462637.6 6132044.4 6802531.6 12334020.2 4069876.7 5190099.5 5599376 5414584.6 5091944.2 4083605.7 4578531.6 5448005.2 6702476.9 9840416.7 4744561.5 6159633.6 5133544.1 7918499.3 5319570.9 6120919.4 5340507.4 8495003.8 6050731.1 6472688.3 8673313.7 5488601.5 7188094.7 6556438.7 7129136 17345655.8 6022634.9 5765234.6 7591387.4 5642388.6 5826999.1 5812115.7 8058509.9 8142833.7 8698740.9 6402263.9 5922455.6 5152589.3 7908014.3 7417471.7 6621004.1 6037695.4 6851809.1 7161643.5 4995304.7 6446954.8 5807368.2 6984877.4 6900702 11590727.8 7860140.5 6475531 6129600.6 11122717.2 8732936.6 9145966.9 7067416.7 6264857.1 4026449.4 3586366.6 4884523.5 5421608.3 3734637.5 5361266.4 6263176.3 4383249.3 2171400 4894967.2 3713151.3 3801558.4 3501311.6 15878333.4 6310261.5 4376150.2 3847785.6 5547585.3 6420289.4 4321788.8 5330507.6 4923428.3 6820067.5 7711415.5 3997842.3 11015659.3 4521277.4 4529054.3 4734548.8 4004224.6 5342174.8 4195446.6 4526993.2 4374756.2 4946807.8 6718338.7 6315745.1 4740253.7 8819416 5850466.9 5129994.4 4123268.3 4788094.9 4405346.2 6134963.4 6608424.5 6810080.7 5990841.2 5249345.3 4239139 9162411.7 5695017.8 5825068.3 6164703.5 5249542.9 14826333.2 6065836.8 5643873.7 6161521.6 8278439 4879966 4739011.1 5107782.9 5413622.9 14310997.2 5153922.6 6502082.9 7138063.3 6185192.6 8876233.6 5191450.4 5165612.8 4674213.2 4664650.3 10896378.3 4589942.5 4650103.2 4404689.1 5386011.1 4969236.9 4955711.1 5472806.7 5004933.9 5683373.1 5836354.8 4807677.7 4630930.1 4483647.6 4723000.7 4644395.7 5277645.2 4690802.8 4797905.3 5189853.3 5908955.4 4536775 6613194.4 10284256.8 4546450.2 4952026.6 13197855.7 5234571.1 12510629.7 5649002.7 12952105 9206984.5 5153182 11128110.7 5123033.8 5525858.4 5072354.2 4871558 6875642 5938620.6 6408039 6575091.4 6450216.9 6501426.9 233.1546_216.8 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 233.1546 216.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 233.1546_68.9 12197818.8 8375612.2 32778137 33446064.4 7009032.2 11392135.3 2198295.3 7762312.2 3638917.3 6295906.2 9729665.3 8349415.9 3735033.1 1603722.6 11346741.6 8467695.8 4528922.7 7242354.1 10261487.2 9781003.8 9774203.8 3186919.3 8942308.8 7709970.4 8403707 36661753.9 36307058.4 8044312.7 4625685 10034917.5 10521484 4419414.8 7988082 8547451.7 6916303.8 5670790.2 7571141.3 11562599.3 7399201.9 11024162.5 2176293.4 7082946.7 6278599 6953871.2 7479657.9 10405471 5171076.2 5960771.5 34606575.7 33269548.8 10268378.3 9160243.7 35106321.5 34338832.9 6121229.7 3839001.4 4495260.9 8573721.4 6079513.4 6349538 8194033.6 8044364 9877506.1 8021891.1 9225763.7 10594288.5 6206111.4 7085731.4 10044404.3 7890699.7 10385904.2 6711714 8699992.7 10794334.3 36224685.4 35830014.9 11242762.2 7392444.1 3051301.6 12878875.6 3981567.1 8866679.1 9114663.7 5792686.6 4533067.2 4308658.3 4930019.2 10255208.2 4606820.1 5868665.1 8435262.4 5431453.9 8254609.3 5353794.2 5505978.9 6918763.4 7554504.2 34211460.8 32019890.5 8852347.2 10312379.5 35335290.6 34536237.7 8257338.7 10949135.6 8851123.9 6906285 6382975.1 9146764 6229740.3 5628922.4 4180965.8 10387757.6 7800584.4 9864274.1 9587797 7485921.8 8646702 7331170.6 8060474.7 8004755.3 7607476.1 4716408.7 33778529.5 7063099.1 5387318.2 5213103.5 9599493 7216787.9 4613626 6142496.9 7462668.3 8793623.1 5923455.4 10521027.8 5090424.8 9562614.5 7092360.1 7431320.6 5478188 7549691.1 7903684.9 7334692.5 11705439.5 6076688.7 5414873.7 41553050.2 42171338.6 11247112.4 9642219.3 32843110.6 31702851 5259033.4 7095210.8 5768761.5 7109174.6 6951213 8533249 6854082.5 5323015.4 5061821.4 4768884.6 6008010.2 4751733 8012911.7 9454006.8 3189353 6967371.3 8424724.7 10443940.2 7584832 9378134.2 5909421.4 33743769.3 32533131 11108523.5 7665876.1 12926049.5 7595543.5 8917269.1 9235422.9 7336151.1 9643612.6 9709664 11506738.7 4650276.8 5013815.2 5826995.6 10186336.5 4040320.3 10070123.9 3709909 7315584.3 7356085.7 3582544.5 7481140.9 44286050 32035984.1 9302250.5 8814574.3 33847608.7 32336296.7 6466605.4 7366561.5 5823850.8 7673336.6 3502753.9 7563803 5041619.5 5324307.2 5976349.5 5950493.5 7810358.4 8350724.4 6040289.1 7181136.1 4157038.4 12720886.3 3633051.7 10406256.3 8891270.9 7504073 33131029.1 32964601 7085618.9 9781959.5 11065911.2 6821272.4 3727245.5 4013730.1 2072279.4 11087179.1 9568790.5 8207801.9 6951259.1 6513588.6 8063405.1 6407528.9 9613702 9732030.3 9240104.1 8950875 594715.8 36150670.8 35336165.3 9502417.6 13038813.7 233.1546_68.9 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 233.1546 68.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 233.1547_287.3 9075379.1 4698326.7 8993819.5 7399388.7 3428007 5502998.3 3749724.4 4403634.5 5336695.7 8131422.9 6256849.7 4752784.2 6437471.6 3980269.6 3189679.6 2779183.4 4631985.6 8490620 7997883.7 7915057.6 6163800 4766759 4063423.1 2310455.7 4372690 7012426.6 6308143.5 3320517.5 4694446.5 6867111.7 6984584.1 3709026.4 7079764 5607656.8 8274618.8 5466649.2 8906511.2 4894291.8 4544804.1 8861689.3 4209944 7368627.3 9045092.5 7729008.4 9180753.2 3264893.5 7871624.6 3126866.1 3162535 3282543.1 4672207.2 5606026.2 4591018.3 5857526.3 4752298.2 5183066.5 7148478.9 6924620.9 3270747.5 3875709.9 4188654.5 5363700.1 2527668.9 4874250 3871564.8 10903202.3 5295760.7 5142354.9 6363347.3 8537662.1 8043140.7 8134950.5 6353675.6 5207015.2 6971136.7 8483683.6 5535284.6 4301271 9304437.3 9777896 5859084.7 5279424.4 6693794.1 987774 5165745.4 3794812.9 3825313.6 5539316.9 4335840.6 6828927.1 4465915 2079194.3 4090948 2517891.9 8693172.4 6773411.6 7600262.7 6903712.4 5489345.5 4830583.9 4980917.9 6805332.6 7337531.4 4861444.2 5870311.8 8403723.2 6371400.8 5723099.3 7751853.9 8307133.4 4386698.2 5568231.3 6767122.3 5155016.5 6567848.2 4807198 6571197.2 4582764.4 5354315.2 7118075.5 4964253.7 7695190.2 5577855.4 5708329.2 5458433.2 7320723.2 3127088.5 3765590.7 2956323.1 4886116.2 2788432.1 4337731.7 7430869.4 7422516 3885139.6 3909455.6 3407833.8 11028426.8 4452216.1 4826231.4 3270449.5 5600850.6 2861877.6 4540415.4 4641075.3 4910969.9 7150675.4 4231462.9 4453729.2 5583667.1 9198520.9 6809466 2404754.9 4609749.4 8894608.8 5303429.7 2854351.6 3600552.8 5217995.8 7479291.3 4079398.2 4075529.1 4845319.3 4622227.6 3591701.1 7562772.6 4180870 8431955.3 5464415.2 3418000.9 5586361.9 4403801.1 4936200.1 2410299.2 3574568.8 5613102.7 8772088.7 4007438.3 10753862.2 5764862 6040719.9 4544473.2 5815248.5 8549834.9 7464596.7 5910313.3 6102973.7 5079221.2 5085117.9 7356179.8 4649098.8 6081151.3 6910023.6 10017728.4 7737128.9 2834030.7 5777077.6 4946167.3 3451997.4 4211136.5 4581057 7233216.7 7568323.3 6622813.6 4145895.5 5201773.6 7972438.8 4287154.3 4254767.9 6990866.1 5572766 4297027.9 7738414.8 5111541.7 7188633.2 3948772.4 9237257.9 2948832.6 4526477.2 5134190.7 7307532.7 8304516.6 6042789.2 6827910.7 9919124.7 8389157.1 5977325 2854364.5 4366550.7 5347505.5 7609056.8 4953017.1 4245646.6 4078735.2 9604115 3155105.3 3266484.8 5391783.4 3338765.5 2228761.7 1687560.7 7989577.6 4226494 8913727.8 5522819.2 5873620.3 5710231.8 233.1547_287.3 C09350;C09376;C09399;C09409;C09677;C09686;C09712;C09721;C09739;C09743;C16942;C16949;C17489;C17491;C17492;C17504;C17609;C19678;C20309;C20404 Bakkenolide A;Confertifolin;Drimenin;Eremophilenolide;Helminthosporal;Hydroxyisopatchoulenone;Polygodial;Sclerosporin;Tetradymol;Valerenic acid;Curcumenol;Dehydrocurdione;(4S5S)-()-Germacrone 45-epoxide;13-Hydroxygermacrone;Curcumenone;Sugeonol;Chrysantherol;Germacrene A acid;Germacra-1(10)411(13)-trien-12-oate;Artemisinate;Artemisinic acid;1-Deoxypentalenate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=FEBNTWHYQKGEIQ-DHZHZOJONA-N;InChIKey=ISFMXVMWEWLJGJ-UHFFFAOYNA-N;InChIKey=ZYPUZCWWTYIGFV-WDZFZDKYNA-N;InChIKey=DWGVRYKQVZGSIB-WDZFZDKYNA-N;NA;InChIKey=HUZJLWLCLJEXEL-UHFFFAOYNA-N;InChIKey=BOBZQUWDNGGBHD-UHFFFAOYNA-N;NA;NA;NA;NA 233.1547 287.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 233.9243_129.2 1403019.3 711042.7 540956.2 356966.5 439679.2 653831.1 668404.7 286846.1 433095.3 655564.1 324406.7 600376.2 650568.3 459288.6 641562.7 344549.8 241688.1 426757.9 726053.4 570766.1 581202.5 578272.8 631583.6 153471.6 315769.2 201599.2 236589.1 458883.8 473937 424352.9 362151.3 563117.1 451321.4 683525.4 781656.1 529199.1 593836.5 378852.6 799683.1 826457.6 218342.2 568810 709669.5 642721.1 404582 476014.8 312362.3 768962.9 297055.1 172090.7 495684.1 170276.9 43913.9 62172.7 573746.3 639926.9 403205.6 236340.6 417110.5 458993 539943.6 335840.9 360600 458940.6 144380.2 482643.3 740896 568844.8 646085.4 718214.1 752995 536725 542869.8 168863.6 153369.9 96441.7 337695.5 357974.6 521727.3 640489.7 682333.5 495292.8 818385 860304 797646.5 363633.3 501190 663795.2 564360.9 931250.2 502944.4 975828.1 702961.1 965092.4 582403.3 572418.8 847656.8 461910.1 289975 384144.7 215866.8 311517.4 334576.8 473598.6 494025.6 505077 292355.7 546469.8 514110.5 398466.4 475543.3 533729.8 521139.6 426262.4 455579.2 500633 483332.7 583546.3 515427.5 449258.9 412697.3 474327.1 505057.3 385597.5 478782.6 624660.4 1004354.8 392273.2 602709.2 507857.1 579711.8 564101 502853.8 598814.3 531233.9 558765.8 441241.2 1074980.2 472169.6 439850.4 430145.1 556464.9 425796.6 429455.8 445571.3 367603.8 259678.7 195769.7 209964.3 127572.2 142666.9 454977 198036.2 529840.9 1332932.7 672542.5 604685.6 370477 533026.4 611709.2 537674.5 363926 453394.6 740280 567691.6 1267977.9 806980.7 201813.5 386646.2 550617.6 821453.2 491752.8 586186.4 287623.1 350163.6 581933.7 382490 213521.2 202195.6 467425.6 595771.9 560541.8 325523.8 681335.6 410035.9 109749.6 459324.6 679800.4 760990.7 613345.1 786748.9 289271 175521.7 469164.5 544898.8 361475.1 112040.4 1743159.5 604166 231860.6 231409.4 241987.1 469223.5 467940.1 408022.4 354982.8 302292 578612.6 402737.2 481137.3 630412.1 373798.3 319369.6 189624.9 523071.7 465386 297345.9 501494 761668.2 376398.4 722404 405284.7 211991.2 408922.2 696076.6 267014.8 385731.8 710505.5 695576.9 575394 585149.4 445990.7 629065.6 764049.7 2402296.5 821548.7 564324.3 517416.8 627033.9 714715.3 552938.4 663659.9 632694.6 467887.3 479243.2 680581.7 631200.5 233.9243_129.2 - - - - - 233.9243 129.2 4 234.0644_42.7 259924.2 483572.2 0 6690030.4 1833465.9 349102.8 0 521110.6 0 2531683.3 0 624835.4 0 466898.1 0 0 417782.6 318828.2 2264702.7 170733.7 2361998.4 1347355.2 275024.4 0 180246.1 2149504.7 0 2190552.1 0 541914.4 0 1945746.5 0 0 645207.8 545369.2 1287548.4 206705.3 2329489.2 0 1785917.5 0 0 0 1636407.3 0 0 3568642.4 0 0 0 2120381.2 0 2331733.1 0 361156.6 0 794768.3 0 0 888315.8 641708.6 1176821.1 1233915.3 1164674.4 1169702.8 0 682046.9 616292 0 0 8366868.3 1438939.1 0 0 0 593813 0 1097794 664163 766031 840274.9 828212.3 739845.5 0 0 1413045.4 1244943.6 0 0 0 0 0 1624885.1 0 1156045 579296.7 0 1887955.7 2324506.7 1036994 0 0 0 0 0 0 0 0 0 2527674.2 2505717.9 0 1938314.6 1161552.3 436823.2 347234.5 0 450290.8 0 0 0 0 0 0 0 1370879.1 1149070.9 0 0 0 1920871.7 0 0 1168583.8 7293409.3 0 318011.6 0 1637865.7 0 946721.1 578141.2 1244468.9 1806215.2 866663.9 595291 1156305.5 0 2174439.1 419356.9 0 3070580.4 523001.9 0 962347.3 0 0 3234042 484245.6 1122387.3 0 217574.7 621426 0 0 2947526.8 0 0 0 685434.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 695507.1 0 0 0 1189242.7 1741208.9 2532297.2 2227118.6 0 369682.1 0 651649.2 0 0 0 0 0 0 0 19171.6 0 0 0 0 0 159760.9 0 546508 0 0 0 0 1249420.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2495583.4 0 1845311.6 0 0 1204783.3 0 0 0 0 0 3665952.9 234.0644_42.7 C03169;C05926;C06114;C09797 Pyrimidine nucleoside;N-D-Ribosylpyrimidine;Neopterin;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridin-4-one;S-(RS)-2-amino-6-(123-trihydroxypropyl)-1H-pteridine-4-one;S-(RS)-2-Amino-6-(123-trihydroxypropyl)-1H-pteridin-4-on;6-(D-erythro-123-Trihydroxypropyl)pterin;6-D-erythro-Neopterin;D-erythro-Neopterin;D-Neopterin;gamma-Glutamyl-beta-aminopropiononitrile;gamma-Glutamyl-3-aminopropiononitrile;Plumieride M+Na-2H;M-H2O-H;M+Cl;M-2H Multiple NA;InChIKey=BMQYVXCPAOLZOK-UHFFFAOYSA-N;InChIKey=VQPVVWAFTIFKDD-MDOHGIEYNA-N;NA 234.0644 42.7 4;4;4;4 234.0771_45 2143704.8 229912.5 416924 662779.5 2710073 330555.5 986982.9 0 2067734.1 181347.6 175484.2 3818237.2 2338438.5 401761.5 4664473.5 3771011.6 563385.1 4552577.7 654574 2221536.3 0 3026078.1 1020688.9 5318347.2 7151695.3 1780434.9 68058.7 440553.3 3197722.5 0 2184501 24489.8 22592153.7 0 1894307.3 19528132.9 5823539.6 6219713.1 1477530.1 2211687.9 993741.7 4114909.8 6510906.5 391339.9 261472.7 797456.9 4518655.9 1277655.8 257092.1 268208.7 603327.3 494269.9 971644.5 632504.4 0 0 0 0 4127282 5368330.7 2645038.3 2656568.3 0 0 3358667.3 4141742.9 0 1472690 4446966.2 6510334.1 1564322 0 3950375.9 15758200 0 3236181.7 0 4779380.8 1574337.4 175637.2 1561138.2 0 2677155.5 2168214.2 0 340476.4 0 881547.5 4595191.8 4566619.2 3720776 0 2587303.7 15011172.5 2795530.3 1414090.6 19907166.8 0 0 0 1843400.5 454402.1 634866.1 7765.8 349754.3 0 1059765.8 1286816.7 6058621.6 0 3353774.9 2468125.1 4243339.6 2197094.8 485875.3 541033.8 285129.9 7405715.3 1831336.1 6291431.5 2634413.7 8960313.4 0 323641.9 0 2166109.3 3893168 0 0 655045.9 1210815.8 4983769.9 7345738.8 4943606.7 1658683.4 4508733 319865.2 0 7066704.6 6315426.6 4110581.4 810228.8 2615168.2 6315522.4 4825281.9 1832279.1 1131697.3 1055049.5 1968325.9 0 0 0 0 19876652.8 7944702 0 6167283.2 1570558.7 959153.5 0 5176252.9 1171086 0 0 33841039.1 4105181.3 3620153.3 0 0 6956980.4 0 12336298.6 5642160 0 0 803011.2 0 0 5002167.4 0 0 311805.6 0 723771.5 0 2939439.9 8037861.6 12135363.1 4451968.3 0 517283 2853672.2 356088.4 0 6840714.1 0 0 0 0 54318.1 52439.2 162416.5 0 678919.5 34622.1 0 122975.5 457859.9 1082460.3 51387422.9 1751524.6 2030401.8 327351.5 1233614.9 941322.9 923949.8 1336384.7 0 822202 155810.8 255243.5 156098 82894.8 107700.9 591156.1 507295.7 531715.6 866959.7 145083.5 760160.2 0 639583.7 847902.5 136341.7 0 878377.2 319627.8 300399.1 57887756.4 517860.7 281850.4 1526918.9 300700.7 112934.2 0 118549.5 108789.2 234.0771_45 C07429;C11839;C12819;C17904;C19255 Phenazopyridine;3-(Phenylazo)-26-pyridinediamine;N-(3-Oxohexanoyl)homoserine lactone;Kainic acid;alpha- Kainic acid;Kainate;alpha-Allokainic acid;MeIQx;8-Methyl-IQX;2-Amino-38-dimethylimidazo45-fquinoxaline M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N;NA;NA;NA;InChIKey=DVCCCQNKIYNAKB-UHFFFAOYSA-N 234.0771 45 4;4;4;4;4 234.0824_55.2 0 13235801 10726612.2 11048082.7 184490.3 250505.7 252549 188160.6 338019.4 665206.4 521967.4 228784.6 991253.5 0 188153.7 171974.9 197376.8 971118.9 390368.8 822568 547502.2 0 216435.5 198974.2 0 12616867.2 13392227.1 327399 0 293097.5 271456.1 186811.2 453703.7 508628.4 160031 445199.5 231348 189613 0 224347.8 329023.4 245649.8 1386768 275935.3 750118.8 500782.7 184283 0 9287863.3 8343480.2 11678764.5 7977418.7 10964334.9 10484282 445420.2 227398.4 521239.2 318631.3 636866.7 226572.1 283431.2 278518.5 211120.6 395526.6 256084 482846.8 0 341014.4 655023.4 654537.8 0 235281.8 265680.6 0 10705787.7 12766684.9 404164.4 303467.7 436552.3 653060.6 594505.5 202000 302589.2 216782.2 370373.8 806330.5 322126.7 255571.1 221547.1 476251.6 258001.2 1454791 217816.1 211699.2 0 0 279934.9 9950630.4 9727087.8 16182332.9 14216692.4 10388594.4 11347018.8 302751.3 442105.1 400732 348226.8 0 352549.5 339554.3 747007.3 241103.2 0 281271.5 578793.3 280206.6 671099.7 375898.7 0 354708 0 383955.7 428228.2 10072318.9 399920.7 355713.7 316919.9 269008.1 404067.3 656206.3 0 586871.9 411572.1 0 0 539712.9 332786.6 0 353520.6 386455.4 325766.2 290973.6 0 344947.2 334935.7 390565 9947400.2 9929995.6 14404531 12999067.6 9765079 6618370.8 0 286468.6 1102959.2 221630.1 227531.3 386323.1 228032.6 162923.7 0 223609.6 252565.1 410277.1 416775.2 0 594653.6 308126.7 1287472.1 198715 348134.8 179091.5 193653.8 13470968.2 8463741.4 0 269133.6 0 207993.1 218880.6 216080.3 0 292186.4 148260.3 0 0 349437.5 0 215541.7 464748 183449.5 0 363299.3 232564.1 323456.6 1074821.8 8152803.3 7851587.8 15253426.8 10631775.5 10052928.4 9826703.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166985.7 0 0 0 0 10201666.3 10912521.9 0 0 0 0 20263.7 0 0 0 0 0 0 0 77643.2 0 0 474257.1 0 0 159024.7 6980887.8 7689370.9 9793081 0 234.0824_55.2 C13681 p-NN-(Dimethylamino)phenyldiazonium fluoroborate;4-Dimethylaminobenzenediazonium fluoroborate M-H Unique NA 234.0824 55.2 3 234.0923_180.5 1032135.8 521894.5 564255.1 647873.1 855850.2 317470.9 387779.8 384898.2 537228.4 382439.4 456546.8 575797.5 439168.3 403347.1 453816.8 411824.4 477175.1 460660.7 555348.1 645566.5 466435 477432.1 561903.3 512781.1 493978.7 643624 0 1872322.5 475545.2 543931.3 544105.2 548851.2 489400.3 528450.9 889709.9 555511.9 529943.2 659330.1 599636.2 594469.3 677878.3 562024.3 617404.2 923538.8 813467.6 826128.3 905714.3 982744.6 742208.1 579630.4 816090.2 583526.6 667743.7 718398.3 429472.6 446285.5 498496.8 523523.5 525123.9 472964.5 514755 520577.9 508863.2 489209.4 537537.9 656678.2 495962.3 558561.9 498507.7 504109.2 527939.4 1653884.7 526657.5 547950.8 698090.9 671092 500176.4 530409.1 539374.7 576491 537219.7 534015.7 677267 586259.8 557825.1 548910.1 517621.1 545415.8 620231.4 1295130.4 788253.9 610331.1 1742771.8 644856.3 561221.6 597726 648426.9 633896.1 587666.3 591855.5 544112.4 636626.9 674923.1 162527.8 312331.5 422852.4 507303.3 415383.3 330185.9 569170.1 436763.6 352574.7 389191.3 533272.1 509849.7 490235.9 582396 583989.1 555549.4 474673.1 603942.5 631354.7 544012.3 710181.1 578439.1 582894 1162022.4 625548.2 581852.4 617614.7 514100.3 569563.9 789735.5 657159.5 590112.9 1273251.8 805997.9 0 706479.1 1207185.8 919039.4 743999.8 949357.9 873181.7 905435.6 496854.6 573812.3 602774.3 333415.9 208567.7 248331.6 421993.3 212788.3 307669.8 963562.1 208767.6 462753.9 473775.8 754702.3 553550.6 567674.1 430919.6 504133.3 569818.6 659536.3 1044799.8 660617.5 637633.4 457289.4 659429.9 624957.9 678128.6 684462 235505.9 300431 573468.4 735132.1 589844.8 601722.2 683433.3 720097.3 728240.1 673909.8 763808.7 953816.7 728739.6 946372.7 1231042 1130652.2 789710.3 1154589.7 1044036.5 944372.6 789621.9 718715.1 738502.7 547305.3 599795.1 261751.4 806472.2 807288.8 718471.1 375025.1 269965.4 332039.2 369146.9 318371 409923.5 339889.3 0 0 471745.6 543644 469209.2 464186.6 513289.2 475608.2 605940.9 694532.1 555074.8 538827.3 655909.6 760635.8 663709.3 488672.9 536862.9 542230.9 571428.4 579078.8 557152.4 587281.6 1845762.2 763225.9 640763 0 579661.8 706434.5 773969.8 0 697796.6 700475.7 891072.6 606311.2 755275.2 828606.6 726852.6 813010.1 234.0923_180.5 C18752;C19374 Octhilinone;Cinnamyl anthranilate M+Na-2H;M-H2O-H Multiple NA;NA 234.0923 180.5 4;4 234.1055_179.5 388034.7 0 189515.7 221055.2 378547.2 195608.3 202901.5 198603.8 0 203695.1 188429.6 197674.9 199760.3 197199.5 193150.9 210277.5 215466.1 208339.5 150565.9 0 206591.2 206961 202776.1 206654.3 243453.8 166050 0 368500.7 223869 174288.9 223240.7 202425.8 319075.1 193385.1 308332.4 180819.4 186756.3 206115.3 176849.5 259727.7 297719.3 212056.2 232610.2 451581.9 466206.2 397529.9 481432 492821 0 179406.2 418491.2 222807.9 135230.2 157382.7 317485.5 272597.4 354557.9 313259.6 313917.5 303086 296764.6 275546.3 266096.4 267765.1 235289.6 461728.4 279638.8 326109 275850.3 244413.6 254605.4 7241.6 251121.3 254994.9 178725.4 158803.8 312742 276327.5 265763.8 267824.1 258418.4 279982.1 342767.2 273552.9 335615.7 282954.4 248441.9 254592.6 303091.8 145853.9 424279.7 269441.2 31175.5 309101.2 201148 285239 183636.9 103990.7 135764.8 151584.9 185387 127377.7 0 112804.8 225620.1 217220.4 294955.7 267780.3 222836.9 317044.2 284966.1 250731.9 249299.2 277074.3 235372.1 265462 251229.9 231241.7 267255.3 242734.4 279083.2 326849.6 246386.7 156063.3 293547.1 375561.9 412871.1 293947 195574 260178.2 222333.9 260731.5 282283.7 234457 277727.9 109918.3 180394.6 0 167592.3 669684.3 371424.6 202657.3 368439.7 363781 282393.5 148335.4 154616.2 170472.6 244760.4 465147.2 0 0 65808.5 96387.3 543399 86288.4 309311.9 283331.7 234263.7 301454.4 257403.5 252522.1 266922.6 292641.6 299063.3 537182.5 221186.7 349984 0 286172.9 279096 255631.6 261923 170012 188113.3 265162 273373.8 133642.5 168017.3 245005.7 274170.3 317277.7 182822.6 275352.2 259553.3 231362.8 308927.1 212448.2 252229.7 239464.3 238037.4 247364.5 224924.6 187973 155470.1 227452.8 239250.9 212850.7 187827.3 146657.3 179825.6 190424.2 197495 202100 255767.1 265377.5 264025.5 219262.2 345093.4 0 495646.7 188950.2 190537.1 368679.6 251401.7 212593.8 239567.1 391772 202762.9 350966.8 240805.6 226968.3 187612.9 171658.3 350434.8 197600.8 357706.7 208092.6 192301 267022.8 219866.1 0 239290.4 203338.1 0 217227.1 429627.2 273517.1 0 204324.1 216409.9 0 212927.5 140908.2 0 141237.3 528785.5 234.1055_179.5 - - - - - 234.1055 179.5 4 234.158_203.6 624917.3 1094177.5 1093799 1072624.3 1393433.6 1208665.2 1782596.6 1743931.5 656661.1 616904.3 977477.9 897388.4 1580463.8 466210.6 672588.1 1105657 1276529.5 1119113.7 839773.6 1137836 714677 1636990.2 1139939 1140758.2 944970.1 1431371.5 772658.3 1384188.1 632040 1415402.2 791639.6 2007100.2 1080464.8 1205102.6 1021006.6 688684.8 744625.2 1138796.7 711504 1034570.2 1304454.1 1575218.6 1278540.5 869629.4 1404793.1 758540.7 1216851.6 700783.5 1341191.5 1687131 1968812.3 1807009.1 808044.4 828441.6 1264870.5 1365612.4 873566.5 660706.7 742698.1 858091.5 1381875 843283.8 655331 861267.1 818923.1 885096.1 776490.1 1532767.2 1596059.5 953223.6 1654967.2 1362236.2 802565.1 814288.5 1409315.6 904995 1926423.5 1111452.5 1524131.9 1012293.3 1241294.6 1009571.2 991699.9 824361.8 1049313.7 786965.6 868594 1173489.8 1409146.2 1015683.1 953183.3 1271311.1 1068745.1 881595.7 863163.1 988918.6 2542152 1408399.6 1129767.3 1181728.3 900162.8 1010226.3 1087685.6 1328063.2 1348502.8 1455539.8 798121.3 981043.5 1403318.6 1433619.1 1171790.6 1104243.2 1048638.6 1575766 1233575 1403882.2 1040235.1 919217.7 1042894 1449818.2 2019271.7 1645846.3 880845.9 1383730.5 926513.3 1211060.2 1847212.3 1080217.7 1102982.3 758417.4 739644.7 713825.9 837176.6 866193.6 615591.3 1433578.4 707122.5 1609667.6 839632.6 518065.4 760081 775216.5 2208545.8 892867.5 759230.8 630454.7 1250164.7 987633.1 758652.7 867980.5 1323466.8 1325517.2 713126.4 1195845.1 791116.3 740050.4 773743.3 881518.2 643429.8 793277 1400654.9 1201384.5 904611.1 1391310.5 831608.3 1565420.2 803230 905478.9 1081195.8 716127.2 1091487 959946.9 943926.8 1266931.3 1801861.9 1329305.2 799912.1 836866.5 1133342.1 988243.5 892912.9 1036656.7 1268396 920823.2 2360311.1 926826.3 1802185.4 947352.2 978762.9 976080.9 1217337.9 896163 1516807.1 2176671.8 1012722.8 723850.1 1156822.9 1043773.7 1226740.7 861262.9 1280135.1 1167491.3 681727.3 940269.4 1119431.2 1010256.5 821498.9 778470.3 1041195.5 761200.9 1097165.9 766288.5 1051358.4 1094840.3 956789.3 812089.3 837954.1 1010949.5 983954.3 1091484.2 803219 1160569.4 2010367 926689 778544.1 1004541.9 1558338.5 1141129.4 1018747.4 2300973.3 911011.5 2298264.9 1079223.8 1075557.2 1633359 835676.8 1851635.6 1077352.8 895527.2 1157367.3 1043548.9 794711.6 989676.8 1167084.9 1062692.6 1001291.1 1151945.5 234.158_203.6 - - - - - 234.158 203.6 4 234.1581_294.8 971783 600102 696440.9 1023896.3 1133499.8 646077.4 555017.4 901875.9 808125.9 1222639.8 150693.1 588368.5 288324.4 295600.3 1085438.5 555183.8 856958.8 740209.2 991940.7 1628725.6 912256.9 1527365.1 368255.7 1117651.5 1095053.9 1017827.2 592791.2 135167 922482.1 1202968.3 425534 1472307.6 1438822.1 674110.4 916671.1 543378 360043.8 521430.6 529776.3 999020.7 567639.4 597039.4 1165668 741102 561201.6 663151.2 340909.8 828794.3 1022102.4 1142413.1 831004.2 909403 825071.6 373246.5 674030.7 924972.2 1864924.1 907323.3 1341381.5 404630.4 1294417.2 896399.2 1366869 440018.6 835538.9 601338.1 375073 509244.9 470160.7 639981.6 733092.5 1649363.4 599530.8 840685.7 1349630.4 469942.9 674764.2 1321353.9 629091.6 771064 985436.3 1002614.2 827890.9 587692.6 813374 462616.4 453908 526038.6 740803.5 1245696.7 489224.7 479000.5 415314.5 622095.6 802199.8 780659.6 619925.2 391809.1 1068148.7 508869.2 698067 1018682.2 1126402.2 469197.9 557861 265405.1 639473 629783.2 1040370.8 575063.1 1665552.3 1294839.4 425741.8 900184.3 1290119.2 665079.7 465808.8 1296693.8 678578.4 445627.5 436328.3 1118330.1 636064.9 473413.7 943880.5 1283492.4 327183.3 572274.2 519360.1 617751.8 423149.2 1261990.2 883888.3 1614154.2 1192108.2 480106 571876.4 1132844.3 1118182.4 786679.8 979706.6 740878.6 468833.1 533579.9 652332.4 541405.4 468444.9 471297.6 878485.4 403892 962265.6 2177460.3 509722.5 325868.2 557522.9 524895.4 1133735.7 994154.5 436573.7 1024930.7 662963.5 592967.9 471178.5 1111333.3 1315365 712705 559182.2 654037.4 846153.3 694263.2 1486340.8 910623.2 831642.5 938471.2 514538.4 869978.8 1212767.5 709669 1160607 1223732.9 585531.2 867296.2 694571.3 1051496.5 1272039.2 1023254.2 231914.1 428724.3 993990.8 868788.3 433987.4 726598.7 780210.3 683817.7 381270.2 727870.4 284474.1 749101.7 509419.1 751156.8 870616.4 1125181.9 1123814 835451.5 1292241.8 1297625.8 1268098.4 1125307.4 459674.8 497484 390327.1 374581.8 1280428.7 918763.3 1045249 456782.6 851257.4 1833451.3 1093164.1 545508.1 935078 666898.4 726927.5 852626.6 1145040.9 856738.5 573160.7 506678.7 629578.7 495400.5 1766199.7 1090237.8 923764.8 1132447.2 511467.4 573954.5 556466 431424.2 792761.6 448312.1 402127 828349.2 499377 799017.9 309860.9 492945.6 421610.5 234.1581_294.8 - - - - - 234.1581 294.8 4 234.848_23.1 3812432.7 14875805.8 12666343.4 13677242 3183753.8 3727900.6 3735739 3717548.7 4185518.9 3482713 4426080.2 3465813.4 3728718.3 3465710.2 3576747.4 3147569 4061919.3 3385712.2 3892476.8 3733964.9 3810538.7 4079037.2 4331654.1 4036425.8 4266028.6 12750331.5 12834526.3 7359825.4 4472658.1 4102582.5 3728728.8 3741391.2 4791051.5 3548304.3 4778272.3 3853085.8 3615186.4 4722684.6 5002144.9 4404467.8 2709070.2 3803787.6 4156566.3 3986367 2953786.5 4075289.6 4429452.5 4043992.4 12989989.3 12604561.5 14046914.6 15568562.7 14066364.5 12674054.4 4096764 4521676.9 3521913.8 3744426.4 3004943 3468969.4 4286834.7 3925746.1 4688433.6 5767694.4 4182094.1 3272988.6 4278277.4 4260993.7 3378239.6 3775278.2 3532477.7 5151125.3 3280936.2 3425167.7 11623391.2 12769758.7 3501780.1 3786568.2 3077184.7 3517080.6 4279619.1 4036085.5 3986943.9 3689231.1 3936009.4 3983408 3742524.5 4422221.9 3861162.7 4799569.9 3931800.9 2878593.1 8266661.8 3126484.2 3791965 2915164.9 4388315.8 12059385 11996685.9 13570900.9 13853407.4 10843799.4 10810904.1 4267621.9 4174413.2 3888593.3 3521016.1 3930277.3 5012737.2 3635915.4 3925145.3 3535688.8 3929004.5 4401961.7 4182365.1 5478821.6 4474416.8 4046698 3738559.8 3216061.3 4269601.5 4488161.2 3758996.4 11643772.7 3690329.3 3813850.4 4941502.1 3907203.2 3606471.3 4368571.8 4025197.4 4257549.9 3654098.5 3889132.4 4436103.9 3856353.8 3916378.7 0 3833297.4 3568600.9 4122397.4 3263670.2 4207492.4 4115740.7 4300986.5 4237688.6 15210368 16300820.2 17014696.6 11529259.9 12532579.5 8438357.3 4825491 4085358.6 5576555.6 3599007.3 4023411.6 3748125.1 4728570.6 4030288.6 3334310.4 3521163.4 4258558.9 3641791.9 4427428.9 5297490.8 3925671.6 3764847.4 4240268.1 3510587.7 4007705.7 3882334.7 3604386.3 13675322.4 9833708.8 4087017.4 3963633.2 3711990 3631106.5 4209742.3 4576238.2 3871900.9 4162828.1 4040732.2 4071100.5 3447770.7 3767913.6 4021746.7 4134457.4 3744771.4 3956345.8 3761513.6 3680425.6 4119987.1 4224839.7 3656128.7 17662004.8 17010144.7 13138006.2 14264739.8 13174803 13337422.9 3772265.9 3421491.1 5263967.8 3153631.2 3878574.9 3742337.9 3858428.7 3521921.7 4726945.9 4107729.8 5645462.4 4220013.6 4158663 3095405.7 3847451.8 4228288.8 3792021.5 3963306.6 3618729.7 3635569.7 13420126.4 11944222.9 3997655.8 3260437.5 4390882.1 3840380.1 4100940.9 3512273.7 3563461.5 7316198 3877439.2 4208240.2 0 3550561 3944187.1 2715039.2 4512853 3472360.2 3560727 3622906.7 2672310.8 11398551.5 11695032.9 13974493.9 3491663 234.848_23.1 - - - - - 234.848 23.1 4 234.8593_35.9 37690798.4 2580639.9 3724444.7 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279750 3005931.6 7768729.7 5763824 4840491.8 2209.8 41303892.5 43852855.7 38136646.7 44097871.2 39434028.1 39832716.1 51735915.7 45867665.5 40204120.7 46690730 37758664.6 46707431.2 35092288.8 34496589.2 28508646 33340012.6 30374981.3 30840417.1 38806743.1 26055079.7 3539317.2 37973173.2 30503245.7 28863117.5 27991353.7 29624053.4 37213030.7 35831209.4 28091323.8 36118512 34178999.6 35923982.6 28267388.3 33883177.7 17452087.4 34458073.8 33797051.7 32353480.3 35464904.5 32763269.1 29148892.2 34845855.3 41154692.6 4279764.7 1858210 6154864.9 4403178 1610098.8 1788661.5 23436495.2 25796885.6 33376318.4 25881001.8 24706758.1 23755423.4 17180994.4 39306577.7 30807720.7 34256747.7 32401587.1 30775045 28591763.7 44374445.4 31085073.5 30469234.7 37132389.8 38568876.3 37835281.3 31772003.8 35391831.5 5793937.8 2340240.3 31082449.4 47635185.4 53941982.3 41276872 47313366.7 44864407.5 37401572.3 30694070 31189935.1 30323124.9 29445747.3 39379928.2 26806991.4 47537944.4 37473483 33737145.9 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1053636.2 738508.7 664005.1 906492.6 563672.1 1138517.5 1457753.3 801989.7 1003336.1 1023288.6 639338.1 665445.3 746416.8 660076.8 252486.8 705747.9 701996.9 1429760.7 1087140.7 829537.9 783942.7 677712.2 1057916.5 1029145.3 713179.3 769341.7 358023.3 733084.1 706518.5 780646.8 499195.5 1052800.1 1039909.9 982277 977390.4 1001716.5 846844.6 1010872.3 1009681.1 1028021.3 977227.1 1061918.3 735010.1 725868.9 716502.1 767931.8 1010431.5 825063.2 323659.7 1104354.8 612655.8 471175.1 538207.7 251474.7 1181658.3 825543 910320 1067338.4 759842.4 811044.5 1018751.8 469291.1 998673.8 1014097.4 972660.1 843057.4 976480.9 836667.9 904652.6 969370.4 665804 603342 1025148.8 1015064.4 399342.8 493854.7 1106903.7 724494.9 813374.3 1040655.2 485554.1 816459.4 1022364 694219.1 1001636.4 884797.8 1631940.3 643731.9 870847 986710.9 949617.2 838782.7 854002.7 732720.4 901743.4 801239.9 350788.5 936752 1001974.4 234.8719_98 - - - - - 234.8719 98 4 234.9118_27.6 2005614.4 1882366.4 2276996 1992881.5 854651.4 395508.8 2776529.1 6815244.1 1284459.6 0 2556952.4 654568 250529.6 3799992.6 0 2615833.5 717244.8 1020255.6 2045104.7 5594778.6 1234694.2 0 0 301108.3 1179277.1 2697465.2 2787361.3 1495163.6 1097803.6 1196250.9 1146908 3266883.9 2515681.1 2668907.3 737206.9 830109 278227.4 1600710.4 629959.7 1261290.3 1299331.8 0 6556276.6 3072444.4 0 576859.8 2157772.5 2110244.9 1802839.7 3721190.5 3597999.1 1694663.2 3027292.4 3178803 0 269020.6 2555730.3 3205465.6 4577277.1 3856718.1 2386630.1 129362 0 0 2261188.5 2047753.5 1277985.2 1913500.8 2125233.6 0 4608209.9 3516048.1 2635195.6 0 2621448.5 2248702.3 776098.9 363272.4 1370012.2 4874550.8 0 0 3016626.8 0 0 4597.5 0 0 3457390.8 5184723.7 0 0 2053638.4 342556.2 970651.6 0 2469319 2060371.1 1803807.3 1886495 2853497.4 2852457.1 2801974.2 858737.4 1999774.1 820359.7 1399758.4 1645807.5 1228791.1 0 988545.3 0 1266796.7 1020560.4 310649.8 3180034.3 646182.7 1016006.6 1354753.9 725409 2045881.8 808185.6 1499103.3 2561446.5 5040934.4 0 433344.7 1800809.8 423611.8 186122.2 4966832.4 248446.1 0 2596280.1 0 0 3616155.8 2714407.7 982069.8 0 2064840.2 5086208.3 0 0 2519294.5 0 1961377.4 5890708.2 3621949.6 6735339.5 1334566.3 2531983.1 0 0 532210.9 995119.1 680433.3 1988950.2 0 1324496.3 1137597.3 2958446.7 836363.7 6678894.1 0 2342463.1 1267826.5 908056.5 978613.3 3147121 1698154.2 548429.1 4084205.4 3287372.1 2034345.9 0 5016353.2 0 0 1911450.8 2191145.5 0 0 0 0 2136001.9 1598322.3 0 0 2350776.8 1385506.7 0 720503.2 1025887.1 3032658.2 895714.6 1162772 810708.8 1158103.6 1978771.3 2402543.5 1997671.5 3762941 0 0 0 0 0 932844.3 0 0 0 0 0 1276020.2 0 0 0 1589730.8 0 0 0 2385105 2446927.6 0 0 2139343.3 0 542327.4 0 0 0 1340103.7 441946.7 502236.6 5124609.6 0 0 0 2583275.8 0 6010278.4 792128.8 1352931.9 1414700.6 1024308.8 2143426.9 234.9118_27.6 C07100;C19057 245-Trichlorophenoxyacetic acid;245-T;Tricamba M-H2O-H;M-H2O-H Multiple NA;NA 234.9118 27.6 4;4 234.9209_118.4 887652.2 0 0 230002.2 96909 389581.3 178892.9 276521 294928.1 269287.3 238052.9 277900.5 274497 223377.7 186084.1 270608.5 249045.4 331588.3 269716.4 262170.3 238415.5 323321.3 0 273522.2 316811.8 260948.7 177046 165060.1 216765.6 310956.9 333764.4 302457.6 176696 340392.8 164210.3 273046.2 226463.9 186044.8 263684.8 296316.6 360169.3 348652.9 464766.6 485162.3 266810.5 304745.5 356142.7 397321.9 364850 131153.7 0 115346.5 174722.6 48474.7 189086 281995.8 236832.5 325473 323408.6 417645.5 469644.9 320214.3 228362.9 376900.4 172098.7 243574.9 361114.1 292049.8 240254 378448.5 213104.3 140144.8 214810.1 308729 272540.8 79191.5 404401.4 424806.6 98403 504702.6 409531.4 197126.5 367819.7 311315.7 404555.5 336922.1 402985.6 315871.4 412056.9 229733.6 389101.2 158414.6 158575.4 116438.8 305820 544203.1 381819.2 250339.2 0 0 0 0 0 302815.9 351985 357051.5 339249.7 176684 370148.2 192798.5 425045.4 153608.9 288834.2 169660.2 292608.3 294826.3 308132.9 206348.3 257965.1 80274.7 227128.6 189839.2 325291.3 0 334518.2 279793.6 438339.7 303049.3 303441.6 370833.8 227584.6 399000.1 73983.3 206125.8 278266.3 379281.3 392304.9 531764.5 25904.9 398076.8 285368 555764.3 400867.4 191569.7 275695.5 107801.8 158892.3 0 0 0 93202.3 0 155071.9 262892.3 339157.1 489752.7 317759.4 197911.5 234716.9 250737.9 319429.1 406010.8 138729.7 322116.5 141188.7 480547.7 516707.9 376618.1 248285.9 362179.6 178112.6 185398.1 239040.4 0 148309.8 411306.3 170007.9 362824.4 422689.6 368072.8 0 327205.9 207695.5 275098 426074.5 530451.7 134364.3 93056.4 195301.9 394271.8 494497.1 333883 246704.9 200985.4 216771.4 348340.1 0 0 0 0 170462.8 198818.9 322733.9 244850.3 225159.4 306677.1 270518.7 221360.7 215633.9 266553.8 301945.5 375475.7 301440 284132.7 178022.7 232874.4 251006.7 272676.9 321281.8 194925 242118.9 337473.4 167488.7 212532.1 300743.9 338857.4 204941.8 376248 402677.7 162808.7 246633 278238.6 301613 323606.9 1043960 383114.6 279489.1 363424.8 347828.6 419035.1 377009.3 316095.6 309382.3 276820.6 300707.1 180386.4 313084.5 234.9209_118.4 - - - - - 234.9209 118.4 4 234.9235_154.6 888189.8 3494711.9 2656441.9 2725332.8 1289791 1278831.5 1335031.6 1291968.4 923576.2 1175469 1293481.7 332254.4 1165112.9 749227.6 1279480.4 1192810.2 353578.1 1338434.2 912047.7 813294.6 1265616 1174222.1 712015.1 1247843.8 1260416.3 1977432.5 903789.9 2092249.3 1247948.1 1055743.4 727344.1 841031.9 1199202.8 1052771.4 707623.1 1015515.9 1266288.5 1133708.4 408916.5 1114575.9 880897.5 1239490.9 1120301.6 1148151.4 1083972.7 1131460.1 1114693.7 1265374.4 1816698.3 2342112.1 2185388.4 3350769.6 2542816.8 2516247.9 764830.9 1253275.5 414306.9 1228421 1106774.1 1254717.8 1365577.4 780465.9 1146373.4 958044.1 1297320.4 860619.1 886774.5 1271106.8 1256060.1 1269409.2 1114647.5 1314992.9 1105002.8 538489.9 2462297.6 2442796.5 736791.6 829540.2 852037.9 1179209.7 628158.1 1184585.4 1160288.5 1049440.4 841258.4 838206.5 1059100.2 1058990.2 1166352.3 1606511 1139166.6 861861.4 1986090.5 438939.3 1151087 1094799.6 1262544.7 2310545.8 943583.8 2094604 3220822.1 2580278.8 1607440.5 1253118.8 1158014.4 1140596.3 1162680.3 1274518.6 1327085.9 1255970.3 1279453.3 1196931.7 907780.7 1193999.4 1208337.7 1101345.5 1145722 1033410.2 1164845.3 1180072.4 1130615.9 1239014.1 1139929.8 1208860.7 1107737.4 553234.6 1085242 530676.3 1126920.9 988066.6 1174442.3 864194.2 845242.5 1151883 1170304.5 929283.4 976885.6 719906.4 1055524.9 1228261.2 1047462.1 832079.5 852995.3 1019137.7 1166710.1 1115713.4 2695071.8 2561475.4 3378404.9 2517207.4 2346656.3 2558394.8 1215502 1120282.2 1256151.5 789906.8 1300758.5 502129.9 1308355.2 1330151.2 966407.2 1082509.4 1386841 1223424.2 1297541.3 933824 1208751.4 550847.6 1145561.7 806986.2 1222000.3 803770.2 1010081.8 2182350.3 1016213.9 574468.4 1156012.7 1261043.8 792164.9 1200249.5 913366.9 1277711.5 908204 873289.3 884215.4 1186990.2 906042.9 1178257.8 1271679.6 1133301.1 582819.4 500415.2 1048785 1081564.6 1122566.2 1055321.2 2254672 2316100 3444475.5 3479579.2 1780884 1053794.3 1167973.2 1138325.5 1203372.6 1095502.1 642127.1 979105.3 1175839.7 988974.4 1322244.3 1269345.8 1198971.4 1108492.6 959898.1 927094.1 1138182.8 1005751.1 1249672.2 914044.1 994600.4 1158194.5 2439922.2 2617267.1 850463.7 1160497.9 885401 1143297.9 1072713.3 936567.3 1152882.6 1508440.3 580479.5 997989.7 688698.7 887079.3 925297.8 799416.5 1112092.3 830394.1 828595.5 868100.4 1166460.7 2311568.4 1620851 3077055.9 898011 234.9235_154.6 C16249 2-Bromomaleylacetate M-H Unique NA 234.9235 154.6 3 234.9449_99.9 1777429.3 2469545.6 1936474.1 1237338.6 2711942.1 3807519.8 1767603.4 2721959.7 4098925 3029308.1 4064678.1 2019944.1 1125339.7 2341918 527451.2 1797873.3 2612725.2 3273924 1146833.5 4488373 4285545.8 4803253.1 4161653 1665366 3550339.1 724140.1 1180792.9 2086541.7 4282341.1 1577511.9 1639453 1140816.1 2984733.2 2334419.9 3450347.1 4284511.1 3065726.2 2951746.3 4189327.3 4201163.9 4137749.6 3598184.3 1875499.2 2344199.2 4298098.1 2743042.2 3276231.1 1594621.6 1992765.1 602292.3 2508291.8 1500237.3 1370967.7 808929.3 4143239.6 1780253.7 4500579.5 2614879.6 2088762.1 2874628.5 2350649.2 1649242 3106442.6 4320017.8 4579468 533145.2 3597991.8 3802055.1 2706069.1 1281845.4 3021883.9 4250050.7 3433759.5 2317450.2 755388.5 1366670.3 3409139.5 275540.7 2792931 1856897 2871016.6 3833955.6 2550310.8 2417385.2 4164773.4 2892419.7 1684580.9 3193388.9 2559259.6 4177971 4045465.1 3786901.1 3964703.8 4276668.6 1702174.2 1686469.5 4116897.7 1751998.2 1488428.6 833291.2 1758727.1 1816654.2 706076.8 2902264.4 2885207.9 3079398.1 2912911.2 1751247.2 2984362.8 1953500.9 2179713.6 2396761.5 3076763.3 946076.2 2362903.5 4596772.6 2658933.8 2038719.7 3228637.6 1381910.5 4638414.6 1103048.4 3420870 1123141.9 3482278.5 3312675.5 4933283.6 4555615.6 2415829.2 3034807.7 4455740.2 632946.9 953989.8 3102921.9 3904560 1561535.3 4602242.4 4813908.9 3265098.9 3272479.1 2149002.4 2876078.9 2535810.8 1803678.7 1945106.5 2837628.5 1670711.1 1004233.4 1700034.3 1487229.9 1817873.7 1856661.6 3101662.4 1848292.6 4937719.2 2122598.3 389697.8 3705977.7 664290.5 3388265.8 2923229.8 1936205.3 544756.4 4801907 1659343.6 2697327.9 3664609.6 3519723.2 3456771.8 4171948.4 3761187.8 3698153.4 338095.9 989267.8 2439418.6 3330557.8 4775945.4 2317327.1 1380367.8 3226971.9 3101771.6 4630872.5 2294062 1783795.1 3867943.4 3563533 3238889.8 3283626 2874370.4 4097063.6 3946045.9 1872959.8 2315702 1357636.4 3114377.1 2010888.7 1219279.4 1902133.1 2928052.7 1235399.2 1282904 964342.5 2312668.4 3496171.4 1167502 4168356.7 4279237.1 3733285.3 2641760.1 2496341.5 1671046 3730977.5 1399689.8 3634038 2733477.6 956390.2 1600816.9 3340264.4 2886441.5 2801003.7 1711583.8 1843391.7 1076237.2 1903392.3 3259869.3 2290055.7 4260166.6 2402424 3159658.5 2926857.4 4612230.2 4276023.9 4271470.8 2365322.2 5005458.9 4517902.6 2118799.7 2797242.3 3110541.1 2218995.1 3459754.5 4043814.3 3480193.7 333621.6 324028.5 1285911.4 2861651.9 234.9449_99.9 C18946 Thioquinox M-H Unique NA 234.9449 99.9 3 234.9813_167.8 1348406.8 1002207.2 746531.3 358085.3 1213408.7 1214414.6 1262386.8 955282.2 1219831.9 1037669.5 1092561.1 1124948.8 1351122.9 1112413.9 1194626.2 810036.7 1296739.4 804506.9 807885.2 1058953.8 1097398.2 1020648.2 800161.4 535881.7 1056282.6 476659.9 621932.9 747285 853618.4 695029.5 822215 1098785.3 1010712 1087660 1135171.9 1012186.3 678432.9 1084817.6 788724.9 869190.4 1441498.1 1398036.1 1471881.8 1360329.2 1300201.5 1333314.5 308030.4 1090569 783735.4 706804.2 1014505.6 771980 657934.3 730649 1145816.7 1243678 1324201.5 980005.4 899448.8 1305492.7 1301517.2 900518.5 1069245.6 748686.3 1174048.7 1138941 818399.3 1200468.2 928843.8 1004375.7 825387.9 1119462.2 1265280.6 1305143.9 759311.2 422324.4 1037263.4 1332421.7 1061260 887565.3 583702.8 754411 1426535.9 1034406.3 481481.2 1344454.5 1312202.8 925838.7 1223428 1118495 1337747.4 982497.6 781624.7 1333807.1 1299209.1 1307937.5 1038790.8 330688.5 562160.6 751559.9 835383.6 765894.2 500326.8 1386611.1 1367021.1 1498780.9 1091268.2 1293919.3 1272128.4 927429.2 1111689.6 899001.6 1077067.1 1169476.4 863859 1210771 1221326.9 1186130.4 1138368.6 1243407.7 1280838.8 609565.4 1216041.4 713716.9 868779.2 1154681.7 1288566.3 1172916.4 834060.7 784268.5 661829.4 514963.9 432832.8 1058146.7 1165727.6 1059731.9 1103567.3 1131272.6 1166888.7 1178095.7 1066094.7 816861.3 1102380.2 334926.4 1095183.9 875281.1 436586.1 617201.1 839331.1 877740.5 682963.1 457739.6 1445400 1487527.7 1565584.3 1454782.8 1294141.3 1488533.8 926389.3 1361496.5 829041 841438.8 809167.3 1035353.6 929957 775544.4 761308.7 979772 820496.2 739865.2 1328180.6 743886.4 1010924.4 782336.2 847666.6 878724.2 614386.2 1262917.7 960857.4 480929.9 954017.2 1178060.9 1291417.4 901930.7 898893.5 1170241.7 1167544.6 938949.8 1233567.6 1216321.6 896526.9 770020.2 724748.2 1258485.6 1223580.8 687200.3 741981.7 849710.1 805200 704033.9 628938.9 806142.7 983977.4 1227981.5 933910 619089.6 891100 1492946.8 1519107.4 1416152.5 921822.3 1503831 1154660.3 1362486.3 948277.3 1224270.7 1330486.8 1357186.4 855370.4 1201828.9 655410.9 1004699.9 813999 658173.6 1111373.6 668480.8 1147174.4 1288708.3 1003438.9 1080985.4 1314449.7 905558.7 636063.6 1172304.2 1135111.7 828087.2 968808.9 896618.9 1136749.7 576406.3 921922.7 941614.9 682885.7 842250.9 830219.7 461712.6 620356.1 234.9813_167.8 C14268 Fenpiclonil;3-(23-Dichlorophenyl)-4-cyanopyrrole M-H Unique NA 234.9813 167.8 3 235.0084_27.1 5683344.9 6310505.2 3524610.1 4439075.5 10033499.4 6287614.4 4483049.6 7725860.7 5908071.2 10136190 8189233.1 9500002.9 8594320.5 6381036.2 8713168.6 5499733.8 8263130.7 9890845.7 6913967.9 7536680.5 8478700 9859316.9 4697910.6 6124911 4840406.8 3756945.9 4217937.9 5690132.8 13408511.6 5201280.4 6909807.5 7946762.3 4299486.9 7029411.3 5984530.6 7272240.3 5904408.2 4661067.9 6505381.4 8202994.2 4833514.8 7546972.4 4973729.7 5401194.3 10456835.3 6347402 6421190.6 7145050.9 8737861.9 3580876.7 4727360.7 5000991.7 5735181.1 5032370.6 8449513.4 7333866.5 7110072.4 7442543.9 8092506.1 8235078.1 9929080.3 9368231.9 8404827.7 7729983.8 9952654.8 6893023.3 5923285.2 5619323.8 9474612.2 9281860.2 8736377.1 7727381.3 7294631.6 5270012.2 4491593.9 4883207.8 6029683.5 9081489.5 10575213.4 6547691.8 9059157.6 6876474.8 9531201 3922877.2 6067860.3 5538531.6 6046810.6 8563108.6 7543426.8 9336104.3 3497772.6 6253505 3701616.2 3209742 3405317.5 8404710.4 6786547.2 3076716.6 3492078.8 4130532.4 6375800.6 4039893.9 6312940.1 7522504.8 8401279.4 6666465.6 7221245 6923469.8 6885430.4 10025313.6 9115276 5528904.3 9299477.7 8769877.5 8721791 10065212.8 7421120 8996903.8 6045778.2 6063164 7717566.7 11604679.8 9037854.6 6103649.2 5608926.5 5446791.6 5951198 8319484.9 7331685.8 9152103.3 4827305.6 5965155.7 6769472.1 6480441.5 4604289.8 5670084 4778484.4 1032194.3 6334793.1 5409369.6 8425355.6 8592135.9 6709884.2 5447394.4 8794052 8075397.7 5494900.8 5387763.4 5924146.8 6175741 4603128.5 3233192.2 8083511.7 5074730.5 3308716.7 3954483.5 4775115.1 8398589.9 11538190.6 5602101.7 6774848.1 7381564.6 6067527.6 9791765.3 6155080.7 7593569.6 7943630.7 6062605.3 4824063.4 3741017.5 7699393.7 9091024.6 6286191.3 4630936.3 3984985.3 5563264.4 7767693.3 8602023.9 8554289.7 8577203.4 4394263.4 9045082.7 6431840.4 6400343.1 8042518.8 10454082 7111471.2 5493744.1 9310645.9 4980322.7 6924309.3 7101270.7 10907597.3 8856552.6 7461895.2 10893925.9 6947189.7 2834877.5 4766749.2 4489056.3 6059282.5 6033505.8 9852051.5 6962309.9 5365426.1 8357560.5 6112799.3 6315859.7 8463009.6 6726850.6 5748572.3 5640299.5 9962932.9 5998706 7032356.1 6532388.3 8664861.3 12142483.3 7849655.7 4945283.4 8742592 7572387.3 4630698.6 4424414.8 8656134.1 8955184.5 6345264.7 6690711 6588698.5 9039833.5 14489913.7 7842063.9 6273665.6 5995705.3 2527634.5 4732985.6 7892968 8351033.8 7043329.7 5334385.6 4576290.2 4236253.8 7329207.9 3927406.2 5651137.7 6262664.9 4240560.4 235.0084_27.1 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M-H;M-H Multiple NA;NA 235.0084 27.1 3;3 235.0366_179.7 149084.6 0 244228.4 76919.4 112408.1 69566.3 72636.3 87280.6 65237.6 0 65311.9 0 71732.6 0 62655.7 1432069.5 74869.6 0 61248.3 75775 80271.3 71221.4 80282 69287.3 71845.8 0 157980.7 0 107036.7 105346.6 75489.8 74927.5 70060 70872 104687.6 67099.7 0 174375.5 67021.1 82561.3 108115.5 75272 78460.6 162298.8 165733.7 136754.4 171660.4 180021.6 79552.7 0 0 19976.3 81972.5 48992.2 58659.4 84975 107595.3 161513.8 0 198933.4 114045.2 162524.7 119542.9 157137.6 100850.1 186351.8 52144.1 180323 20986.2 131396.3 114526.9 0 82617.6 74256.1 96787.2 106975.4 173200.9 129643.3 291248.3 138959.4 0 133454 144709.3 116472.9 0 134083.6 312929.6 0 212757.6 10892.5 247700.9 117962.6 38729.2 184759.9 115098.3 163664.5 0 69534.5 43556.6 0 0 0 0 0 0 56552.5 90049.4 109086.8 99893.8 124561.6 98229.6 61569.2 66588.4 0 0 0 98186.6 77377.7 0 80352.6 70074.2 101827.1 82427.9 4068.6 128446.5 41711.8 0 0 0 0 48674.5 0 0 82265.4 94377.1 408026.6 0 0 0 489725.1 202489.7 0 122445.9 238364.9 0 0 5192.2 752922.1 0 129695.8 0 55929.4 0 28828.6 403401.9 499587.6 114959.6 0 0 127499.7 405151.7 0 105062.7 87087.1 0 0 79576.6 153691.5 0 96628.2 224212.7 68493 0 0 0 85146.4 0 0 0 0 145240.8 98405.9 7254.9 0 139405.4 0 154173.9 19318.1 0 15092.2 79466.6 0 0 0 0 0 0 0 0 68663.9 82836.4 0 0 0 173880.7 111258.9 0 0 144830 158815.9 0 92747.1 0 0 106573.3 0 123566.9 0 0 143693.5 0 0 78844.3 0 0 0 0 166822.2 0 0 0 0 0 111229.7 0 88062.5 0 0 0 0 136457.5 114397.1 0 0 0 0 193317.4 235.0366_179.7 C05844 5-L-Glutamyl-taurine;5-Glutamyl-taurine;Glutaurine M-H2O-H Unique InChIKey=WGXUDTHMEITUBO-YFKPBYRVSA-N 235.0366 179.7 4 235.0826_64.3 0 103793.2 117147 1351890.5 52888.1 98488.7 4112.7 62979.3 256067.6 234099.9 65337.9 64287 82200.7 73828.7 22133.5 226883 0 160253.9 242214.9 54162 140617.7 373405.4 0 135768.6 479194.9 1820923.6 217437 196271.4 0 40948.2 59035.7 23856.6 2449639.8 19489 367036.6 2487625.7 96795.1 844545 44113.3 0 0 80254.5 146558.1 94350.1 143113.9 339220.1 0 31070.5 612671.5 2082335.3 2712831 3320436.2 124546.3 748967.1 0 0 0 0 0 693807.4 28120.7 0 35306.7 0 0 455776.8 0 0 795193.7 0 0 155732.3 0 2134641.6 0 416218.7 0 553763.1 0 0 169219.5 119573.3 0 0 62774.1 0 0 0 1150965.1 451664.2 0 0 0 2050509.5 0 9221.4 2637266.6 0 382806 762852.2 989435.9 185102 1161382.2 421294.2 420338.1 152107.3 238439.3 111136.2 1298349.2 246566.7 301345 48906.4 247503 13652.8 0 493494.4 0 293633 0 0 8180.1 908052.2 115620.6 102413.1 326197.4 0 133750.3 487286.3 371009.7 0 0 207764.5 481976.3 0 41896.9 0 133681.3 379078 367518.1 267187.6 207931.3 402755.7 0 588303 0 63268.5 216529.8 320549.1 1599279.8 940681.7 0 0 0 1801158.4 0 38783.4 706673.4 0 115487.6 0 0 0 0 49423.6 5050498.3 162813.7 0 109446 274725.8 249409.4 131665.2 3071381 173050.5 498836.1 1545272.9 162808.2 0 61025.6 0 0 0 0 0 458156.8 0 218717 652005.1 1579370.5 161498.9 42949.2 0 0 0 0 386234.5 109638.5 0 77661.1 811929.6 201500.9 152140.5 486218.1 25542.2 47449.9 0 19128.6 31826.8 64445.1 51258.6 6518905.1 148273.7 123658.9 30428.8 134358.8 0 79783.8 35088.6 0 0 45997.6 0 35888.3 157092.8 176018 0 113899.6 0 87844.1 68767.5 26253.1 94144.1 51240.3 0 0 41456.9 43412.4 68497.9 36065.9 6719965.2 27132.7 8187.1 56405.4 79705 0 21340.4 133795.1 0 235.0826_64.3 C06953;C20463 Didanosine;Purine deoxyribonucleoside;Purine 2-deoxyribonucleoside M-H;M-H Multiple InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N;NA 235.0826 64.3 3;3 235.0972_48.4 9451594.5 0 11507194.1 10405843.8 0 2511381.5 0 0 0 2764321.1 4830324.8 0 3681282.9 0 0 6899275.1 0 0 0 0 0 0 0 0 2743915.8 11695488 11048780.1 0 0 5258319.3 0 3016740.1 2424180.5 0 0 0 0 0 0 2470914.2 3324369 2374833.3 2506452.4 5251984.9 0 2917590.7 0 0 11189885.5 9505925.6 0 0 13773983.6 11708455.4 1518620.6 0 0 0 1854387.2 0 0 1497320.4 0 0 0 0 0 0 0 0 0 1419947.7 0 0 11049562.7 13170667.3 0 0 0 0 0 4474070.4 0 2420296.2 4914558.3 2617684 0 0 0 6456166.1 0 2809872.2 1293670.6 0 0 2832363.9 0 8172374.1 8578400.5 0 0 10017692.1 10086075.2 0 0 5421422.4 1952653.1 0 0 0 0 6686817.5 2183077.9 7308549.7 2925664.5 2671111.5 0 0 0 1990568.1 4457526.5 1915421.1 0 8622526 0 0 0 0 0 0 0 2394972.1 1928201.1 0 0 0 0 2660972.3 7753247.4 4152989.4 0 3422081.5 4019078.1 0 0 4605401.1 13698633.3 13602431.2 0 0 9647706.7 5943609.2 9430485.2 0 0 4367875.5 0 5871078.4 0 2961867.5 0 0 0 0 0 0 2850667.6 0 3775725.5 11094673.1 0 0 0 11200860.4 7465634.6 5604165.8 0 3088373.5 0 0 0 2786214 0 2680376.4 0 0 4332689.8 3145385.1 0 0 5921815.1 7106811.8 0 3508123.1 4440706.1 3091168 12025859.4 8477191.9 0 0 0 0 0 0 0 0 0 0 0 97135209.5 0 0 0 0 12991489.6 0 0 0 0 0 0 0 0 0 0 0 0 9414448.3 0 0 0 0 0 0 0 0 0 0 92785958.1 0 0 0 0 0 0 0 0 235.0972_48.4 C12457 3-Dimethylallyl-4-hydroxymandelic acid M-H Unique NA 235.0972 48.4 3 235.0986_177.3 93749.5 142916 51975.5 70879 0 0 0 0 0 124445.4 125936 0 64652.6 0 0 10781.6 0 62507.3 0 0 0 0 0 0 0 37562.9 71918.7 0 0 151168.3 0 80835.3 154982.8 318838.2 0 0 0 64847.5 0 0 99166.4 0 0 9323.5 0 18039.4 88556.6 0 52288.4 56050 0 0 102892 63035.6 0 0 0 0 148796.4 0 0 0 118699.9 0 20740 0 0 0 0 0 0 62593.6 0 0 59366.9 93226.4 0 33445.3 0 0 0 10872.2 0 32933.5 126086 164012.5 0 0 128415.4 52930.9 0 23668.4 136569.8 0 0 27179.8 0 151325.3 98496.9 0 0 73414.4 68643.6 0 0 78076.2 0 0 0 0 0 52914.9 130621.2 58760.4 87575.7 0 0 58249.8 0 76060.8 64429.6 39368.6 0 67159 0 0 0 0 49376.7 69975.9 0 108283.5 88161.7 0 0 89257.3 0 483665 56184.2 53423 0 0 92518.9 0 75518.4 51482.8 61014.9 93109.2 0 40756 62211.5 30740.5 60802.9 44526.3 0 110088.2 33712 184117.2 118452.1 0 0 0 0 190328.7 0 0 6182.8 96922.1 76450.6 60007.1 0 0 78022.7 41623.5 5718.6 123243 51054.2 82374.9 214483.9 71439.5 0 75522.8 78687.1 0 44050.1 109709.4 83625.3 69956.9 113971.7 93711.6 53309.8 123805.7 0 109118.3 170429.5 107616.5 171557.6 116330.9 0 90052.8 46708.8 66125.4 0 0 0 0 24026.9 0 0 204656.7 69315.1 13729.7 10533.5 24268 54755.2 0 0 0 26353 0 0 0 40095.8 53555.6 0 0 58674.7 71161.2 0 30171 0 188595 0 51164.8 125070.8 0 0 0 332698.6 0 0 0 0 37642.7 58064.8 214192.6 158811.7 235.0986_177.3 C12457 3-Dimethylallyl-4-hydroxymandelic acid M-H Unique NA 235.0986 177.3 3 235.1025_179.4 25046588 13019332.9 16621838.7 16539611 23595883 14646954 14569943.2 14815763 14193941.4 15131050.2 15414102.4 14970082.5 14599988.1 14734215.1 14783827.1 14827799.2 14919214.9 15182132.5 14040175.7 14915852 14985420.1 14956754.1 15132808.6 15495089 15277370.7 14181127.2 13804320.1 10003882.6 14873338.1 15151704.1 15416575.5 15443999.1 15436308.8 15275001.8 20714402.3 14988886.3 15681767.4 15184860.1 14764777.9 17482678.5 18901320.3 15594901.6 16634638.2 27845068.8 28064346.7 25630362.9 29335046.1 30910236.2 13363199.2 13247535.5 27808935.6 16441041.3 14099654.7 14044941.3 18818737.3 18887584.7 18961235.9 18214876.2 18249984.3 18174501.1 16800261.4 20125672.2 17475631.4 18385072.9 18062831 27125909.1 18463654.1 21181659 16594725 17002253 18421963.5 3574893.1 15912129.1 18377354.5 14331038.1 13976531.7 18588505.6 17390683.4 18485056.5 16327166.1 16840976 15626874.3 21839667.5 18277499.6 20389393.8 16574589.2 17549739.4 18367776.1 20479494.6 10218618.3 25665796.9 18600151.4 3974184.3 20642365 16540698.2 19350821.8 16100463.3 14054977.8 13447863.8 14091541 13240945.8 12150354.8 12070959.3 8143369.4 16286253 15905382.2 19237898.6 17937519.3 17199941.3 20052996.3 18994919.8 15938206.1 16703370.2 18979016.5 17648731 17330806.6 17795459 17501065.3 18095632 16402292.5 18416342.4 18751292.3 17826750.2 14274168.1 19784289.5 17830979.4 25747077.9 18446916.4 13683816 17526041.2 16516643 17347201.8 20492518.6 17836323.7 19213334 12265484.9 13905688.9 16592051.9 13194091.3 39447839.9 23915181.9 14929260.7 24157145 24442168.7 18910749.9 11761522.1 14269295.9 14612611.7 13177757.6 20859047 13798798.5 17701012.6 6242353.4 9750327.7 32467033.9 6678543.2 19209163.9 18309007.8 16789204.6 19711963.1 17757147.9 17836563.2 18317851.6 19289254 20440401.2 32246281.3 16574769.1 21102575 9660886.1 18806603.1 18225602.5 17263520.8 17478251.8 13137518 15931393.1 17993883.8 17594327.2 10757962.7 13795831.4 17848695.4 18089174.6 20320536.6 14697311.9 18462916 17507572.9 17140694.8 21887363.2 16421778.9 16560730.5 15630410.8 17277932.7 16928223.7 16846133.4 14568809.4 11097134.3 14709692.4 20442926.5 19868430.1 16916998.5 14349170.7 14845279.5 14827751.8 17143364.3 17274771.5 20298085.8 22464289.2 20475958.8 16230256.6 17319718.6 15226551.5 20232147.3 19418258.6 15278259.4 21016895.9 15500139.8 15528073.6 20730118.9 18290018.1 15526149.6 18660389.6 20188153 17169071.1 13267433.6 12933986.4 17546243.6 19026191.7 16459742.2 17520745.5 15794730.8 18353823 16223046.9 7149587.9 18236036.9 18142607.3 11511290.7 18122831.6 16927393.2 24888562 13566877.1 20659601.3 20665036.3 19940275.9 17753137.8 11351378 11213675.6 17098205 20794325.6 235.1025_179.4 C07261 Octamethyltrisiloxane M-H Unique NA 235.1025 179.4 2 235.1339_192.7 0 3827162.8 0 198222.2 206337.3 51326.8 334405.3 211746.4 0 107602.2 289103.4 97194.1 0 64525.2 46645.3 118249.2 1158436.6 181276.4 40565.6 139785.9 180596.8 0 211364.7 64474.6 137199 3969.5 13939.9 211147.8 143404.8 200366.5 109832.5 77730 250719.5 217173.4 156648.8 8079.5 0 6316702.4 5114621 367002.9 0 82759.1 274360.6 172233.4 238439 237499.5 263150 292406.2 295022.3 162806.7 319179.1 5211398.7 0 4464324.8 20433.6 62531 77478.6 0 72829 89231.2 29296.3 160965.6 11272.7 20180.1 59054.7 30220 0 7757.4 105948 0 818231.9 0 182885.8 83627.1 131194.3 0 255033.2 59947 32224.2 0 287078.9 56144.6 105097 0 488852 66390.8 0 102275.8 126629.4 6985.7 46749.3 89875.7 71011.1 109298.6 129762.7 239015.4 200989.9 0 4437232.1 4614035.2 129091.9 170296.7 9381.9 178658.1 0 100194.7 186832.2 6369589.3 172445.2 277671.6 285843.6 149855.7 162326.8 157886.3 308029.4 93942.7 198224.4 176544.9 6592215.7 203781.8 203153 405538.9 229213.5 106525 261702.3 212016.5 179738.6 0 143237.3 0 270874.1 92227.1 192513.7 150446.6 0 272468.6 208081.2 297414.3 137205.7 103348.8 79064.6 156691.3 142890 1307148.4 171086 99169.7 313309.6 168232.1 96650.4 8094790.8 0 192784.4 377433.1 201257.5 293519.5 395236.5 0 247026.5 122915.6 424105.3 187659.6 206526.5 136073.7 4713885.6 150220.1 282395.6 221817.7 240645.6 216625.5 175685.3 167150 0 185980.7 171601.3 241293 138424 181307.2 182901 0 145338 198627 153988.8 258591.1 259967.7 204055.1 233837.8 306687.5 180625.3 211855.8 190963.6 206478.8 161064.1 146906.9 201060.4 253813.2 180945.3 202922.8 192838.5 135318.5 186037.3 197202.5 363442.6 0 168112.3 364348 124311.1 438205.3 22263.3 259668.1 0 241469.7 549012.6 156368.7 421003.7 1420639.9 479823 282966.2 0 500164.1 376529.7 229458.7 437608.7 0 1036466.4 351120.3 491054.4 5395275.2 0 233210.9 836137.9 312735.3 659682.3 50574 0 420441.5 183751.3 316926.1 483134.5 0 210657.1 329683.1 326992.1 460409.5 0 93444.5 26112.2 115476.6 235.1339_192.7 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M-H;M-H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 235.1339 192.7 3;3 235.134_120 0 269001.4 122405.5 147571.5 154682.3 252254.4 97813 241020.3 132838.8 485264.4 490417.8 127137.9 204141.8 57849.1 198681.8 111208.8 54220.6 210436 209914.9 181274.3 223004 139230.3 101819.9 82199.7 213136.4 112737.1 122269.1 285833.5 161783.9 482402.1 143656.4 264137.1 307093 182625.5 117555.9 252544.1 0 260142.1 131672.7 365250.3 0 187665.1 241389.4 183715.6 408391.1 328957.1 149984.4 101438.4 115901.6 111456.8 153795.3 88091.8 0 99695.8 390443.5 154727.1 158459.2 57165.2 261867 76094.2 266180.9 260972.5 123177 300938.5 262083.7 188779 346805.7 73148.6 268189.3 0 360319.6 189453.9 153606.2 156632.5 184435.5 219511.4 219903.7 224789.4 118848.7 0 206645.4 132942 382055.9 279590.6 535516.4 332698.2 247996.9 243181.2 117510.7 98741.2 55169.2 207129.1 66769.2 159434.4 347249.1 80331.6 224088.1 96697 107825.5 174554.4 184238.3 118619.7 108924.2 184900.8 0 244387 347352.7 151505.8 177876.4 153262.3 239270.7 110251.6 294825 83919.6 274979.3 132901.2 232416.6 421191.5 127662.3 339529.7 166357.3 641875.5 243018.6 123214.5 191842.6 126786.5 128805.9 0 185480.8 0 134892.9 280879.4 276878.1 169818.2 0 215958.6 284585.4 59119.8 300180.7 211634.4 234851.9 187037.3 95156.3 135457.1 302198.6 138007.3 124259.9 193537.5 155358.6 169800.1 139322.5 114583.3 117580.9 183182.6 573857.5 163044.6 0 160972.9 129719.7 205430.9 108943.4 236603.4 147365.2 126231.7 235352.7 181449.5 501109.8 490590.5 166997.5 111635.5 113537.7 0 155079.5 129229.3 128327.4 146599.6 192602.2 120612.4 0 385759.3 291458.9 113546 430127.7 135767 168559.9 161992.1 194714.7 187849.2 128006.6 173611.4 245200.8 129265.8 171319.9 184576.3 177447.2 328859.4 200228.6 182676 198928.2 148077.5 176153.1 173274.6 174605.3 188323.4 364843.7 189341.9 177617.1 88786.6 276431.5 0 351268.4 302239.2 471047.9 135763.7 211917.9 87222.4 409725.9 0 111121.2 414450.5 128919.6 194275.4 0 119079.4 180932 121024 88933.6 198359.7 80909.9 393086.1 89236.9 393008.3 124122.3 0 202264.8 83740.2 273369.4 185437.4 0 158929.7 124409 231612.5 190088 0 90382.6 136245.2 194848.4 235.134_120 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M-H;M-H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 235.134 120 3;3 235.134_63.1 0 524912 408997.5 583703.7 292287.3 453432.8 394594.2 267977.8 471333.8 545025.5 837321.8 342108.1 256910.4 196432.4 370848.5 293818.6 302079.4 180084.6 393996.7 337965.4 325569.5 250525 296463.2 374388.7 304985.9 464847.5 492421.8 318935.3 258275.5 754944 361113 175658.5 514123.9 230841.5 272427.8 358209.1 0 327577.5 254897 366671.4 0 293417.2 344552.5 351785.9 282881.4 378927.6 249326.5 342350.8 444993 521918.7 514588.9 562923.3 0 424322.7 320602.5 123801.4 364934.6 398034.9 431689.2 332202.4 235489.8 189388.5 170837.4 308184.4 339287.8 483643.4 275297.9 343583.2 377754.4 0 453842.9 388267.1 592203.9 287331.5 313964.2 371276.6 419684.6 773547.1 493569.3 0 496574.6 322460.2 276234.1 309861.3 556968.4 270226.6 257134.8 309995.6 261598.3 241858.6 530963.6 361695.2 284926.2 260702.1 319897.4 469690.3 417716.2 198044.9 395072 631764.6 715681.2 436993.9 217425.6 300597.1 0 340770 468223.3 354329 400232.6 436595.9 463176.1 269221.3 381836.5 395369.2 167539.9 111319.9 422851.7 362061.7 338941.8 509195 388915.7 519964 377595.6 403282.5 356452.2 315453.3 286600.6 0 506445.8 0 168455.7 524838.7 316566.6 243724.9 0 315241 517066.9 70993.4 376270.5 309440.1 362075.2 433977.6 346417.3 279199.9 384050.1 369852.6 333896.1 324549.6 725301.5 534032.3 0 320104.2 405412.7 259239.3 571455.8 222193.2 0 389139.3 338847.6 318506.7 343782.4 417235.2 326199.6 219903.6 449830.8 97977.7 673702.6 219367.2 666342.5 366918.1 303860.9 0 174939.5 515151.7 395635.8 305727.7 244763.1 418844.3 0 432283.5 297377 385578 346176.3 325846.9 389267.6 298518.1 496147.2 341551 391050.8 338226.3 315453.7 186208.6 440546.7 378650 397352.4 316392 552868.5 154359.7 690275.7 662288.1 376813.4 438268.8 287057.6 105487.6 438598.4 372833 290009.8 424800.3 441213 0 192766.8 401260.1 546364.1 421830.9 487284.4 316472.8 353064.3 0 299388.3 419339 414710.2 427194.9 0 377352 289618.9 525689.7 439917.6 0 177362.1 321511.1 146513.9 304398.5 160641.7 0 36119.7 425632.3 406446.5 401995.7 0 322479.8 364009.3 424766.9 394300.5 0 442074.7 604824.8 411881.3 235.134_63.1 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M-H;M-H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 235.134 63.1 3;3 235.1697_193.3 804285.7 600444.7 891951.8 883932.6 2139554.1 1834793.3 1298599.7 2775796.5 1396470.6 2155355.3 1434526.1 1321292.6 1335637.3 1265941.9 1537919.2 1512887.3 1303560.6 1911192.7 1710238.4 1687124 1595302.3 1992555.8 1121330.3 1380856.4 1610172.6 785977.5 804855.7 1220325.3 1713086.7 1525966.3 1551251.6 2509546 1511466.8 1371037.2 1856413.4 992693.8 1838382.6 1788359.4 1514644.3 1739072.1 899756.4 1308968.4 1960790.8 1762928 2125269.2 2023485.7 1682868 1824330.2 772180.5 741909.2 1456317.8 954469.1 793490.2 1101752.1 2008990.2 1503839.5 1679856.9 2221120.9 1721373.8 1369788.1 1854361.9 2010627.1 1545848.3 1504101.7 1766170.7 1986593.2 1400276 1652174.5 1338804.1 1428166.1 1673568 1634089 1386006.4 1762533.6 1145507.7 1142519.1 1084481.1 1470433.2 1264717.4 1372333.1 1095636.1 1424059.5 1621231.8 1456623.3 1427304.4 1662230.8 1344025.8 1088363.3 1864197.3 1128164.8 1520889 1141155.6 1365318.5 1514448.4 1611730.1 1505699.5 3805720.5 1094976.6 896100 831476.6 598091.8 1046269.1 944621.8 1268154.1 1400085.7 1188657.4 1954803.1 1849308.2 1540267.4 1659983.9 1887124.3 1312901.8 2002559.6 1852426.5 1937011.8 1396205.3 1699416.8 1404590 2120881.4 1372666.2 1921696.1 2608954.7 1740306.6 918587.7 1582631 1749947.6 1804314.3 1722574 1179084.7 1373240.4 1280937.2 1918520.9 1890169 1661262.3 1516538.3 879907.9 1556573.8 523942.8 1457384.1 1637683.1 1681144.5 1765066.1 1789310.4 946293.1 2131993.5 1569683.9 1086840.9 1244772.4 1228835.1 1439363.6 1204231.5 896849.5 1018373.7 720420.4 1491913 1205383.1 1196418.8 1279201.6 846053.3 2097861.1 1751983.7 1817104.1 1426418.8 1823419.5 1407569.2 2308274.6 1575009.1 2301357.9 1506539.5 1365076.7 1450759.2 1590935.5 1241446.7 741649.1 1008170 1259435 1594576.6 1489238.4 1682741.1 1676468.1 1692171.4 2073669.4 1423665 1631586.6 2721037.1 1739548 2362957.5 1102781.6 1013037.9 1484261 1376536.8 1404779.5 1583014.5 2404193.6 1875091.9 1605109.9 1087885.7 1075156.1 659873.9 1237513.6 1372911.5 1156134.9 1391279.7 1495761 1189057.8 1756944.7 1799053.6 1680339.1 1611687.5 1228230.7 1314303.6 1564083.9 2136611.3 1738481 1355403.4 1165059.8 2133369 1335288.3 1289829.9 1750197.3 1649346.1 1770530.4 1062566.2 1169246.3 1301031.4 1962530.2 1565432 1140888.1 1476022 1593270.5 1629081.7 3299072.7 1504423.9 1321356.3 927012 1344029.9 1662072.9 2162998 0 1700835.8 1208083.7 2332143.9 1385270.8 697317.6 720701.4 748811.7 853213.6 235.1697_193.3 C02293;C09627;C09678;C09681;C09700;C09733;C16502;C16946;C17493;C17604 Latia luciferin;Capsidiol;Helminthosporol;Hernandulcin;Lubimin;Sirenin;Farnesoic acid;transtrans-Farnesoic acid;(2E6E)-Farnesoate;Cyperolone;Curdione;Kikkanol B M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BXXSHQYDJWZXPB-OKNSCYNVSA-N;InChIKey=RGGZJNLZRGIMHQ-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=YALFFHSIVPCNLF-UHFFFAOYNA-N;InChIKey=KDPFMRXIVDLQKX-WDZFZDKYNA-N;NA 235.1697 193.3 3;3;3;3;3;3;3;3;3;3 235.9536_114.8 5144094.5 3210699.8 818280.9 1258916.4 2410635.3 1863673.1 3733117.2 2405448.9 1760950.3 3241820.3 2958772.5 1340101.4 2048085.4 3135585.7 3809279.3 3940146.4 946410.4 3110657.7 2436407.9 2809970 1781895.9 2573735.7 1058797.3 2400595.7 2839587.5 446098.9 1412798.9 2276133.9 1754618.7 2190446.3 488693.4 340807.8 858048.6 4565764.2 1332903.9 1824278.2 2886177.2 4556574.1 2519621.9 1481101.4 2788402.6 2006103.1 2768904 2835960.4 1970166.8 2091707.6 2173361 2276940.1 1019271 1083923.6 1644300.5 2020042.1 932396.8 974805.6 2522952.7 2683671 456658.7 2831645.2 1366230.1 2570883.9 1321566 1911993.1 2402583.1 3588513.7 1318435.8 2223391.7 3895503.3 4066568.6 1599966.6 2450246.7 1199872.5 1718019.3 4468007.1 2852563.1 902509.8 1194902.5 2852076.2 1405822.1 2224366.9 2054507.7 2806046.8 259502.7 1611150.5 1066098.8 4157284.4 724926.8 3279795.7 2289353.6 1587342.8 4447066 1605052.5 1985573.5 1887787.6 3348938.2 3704432.4 2306805 2005375.7 1859660.5 1788998.9 2820226.3 1347178.9 1793533.6 1840737 851099.5 2227158.1 3396044.3 2512306.7 2103763.7 2028082.4 2996231.7 1734974 757716.5 2872452.9 1468670.7 2709682 1409800.1 2478513.4 1913380.9 2310684.8 2095252.2 1920999.7 1367895.1 1164338.8 1171114.4 2580297.8 1104911.2 1725208.3 2667156.9 1380344.1 1201682.1 1933677.7 1451124.1 1845061.8 1660085.7 3204091.8 4465491.3 1204019.6 4984399.3 1995525.5 2109894.1 2634721.9 2898336 2447339.6 1252035.9 3550032 874688.3 1872610.4 1855404.4 2551168 476626.8 1968309.2 2575879.8 2277653.3 1204368.9 676929.6 1765469.6 570906 2164297.3 4642547.7 2194358.5 3371449 3422584.9 1024936.2 1387579.3 2416203.4 3803548 2039253.2 1742082.7 3868331.7 3725027.9 2249075.1 1310912.2 853467.4 467498.7 686611 2123915.7 2324493.5 3051246.8 1585436.4 1374593.8 3504012.8 2163149.6 1229599.4 1763855.1 2066821.7 4295914.9 2323062.7 2999900.6 2928251.5 1566161.1 2305369.6 2429191.4 2221697.5 2080862.2 2849750.2 1321299.6 1979265.4 4984845.9 3647813.5 2597691.9 1992897.3 1332927.2 2652576.4 2683222.2 3255905.4 4573832.4 1425842 3354911.2 3465923.7 2857988.3 2902123.3 2032965.5 1714340 1915273.7 3880543.8 740453.7 1951117.3 1305286.4 3376204.1 1177372.3 1567183.4 3495209.2 1512420.9 1395726.8 2339313.1 1131561.6 193475.5 3151207.5 3313689.8 2507977.5 538658.1 592808.4 1623105.2 1946235.4 5078586.8 2966010.1 2744876.2 1232537.2 1483677.7 1604544.2 1912385.5 4413614.6 3540594.1 2068993.7 2083966.7 2004032.3 1458794.1 235.9536_114.8 - - - - - 235.9536 114.8 4 236.0095_31.2 0 3077530.6 0 3987063.8 14528798.8 1418740.9 22940794.2 28367622.1 0 0 29367158.4 18359230.4 11315291.7 9110219.3 23665224.6 18168271 12295952.9 0 2535477.9 0 445966.8 16347014 18567097.5 16311299.7 2237847.3 0 5950660.1 26116780.7 0 3688231.4 0 0 0 34864529.3 0 20283718.4 1874718 23316403.5 14837926.4 0 9143073.9 2800585.2 1108955.5 17803781.1 20330761.7 28962734.7 564933.9 3195643.4 0 0 968475.5 3772299.3 0 0 0 3506960.7 15157080.1 0 23341614.7 19236717.5 2684104.3 24095486.7 23591901 20068424.5 25089973.1 0 432665.9 20979922.5 10786.4 0 0 1128448.9 0 267034.8 1839670.6 0 24939521.2 19570273.8 786125.2 2629999.9 14841955.3 21298880.6 0 23927615.9 18015678.5 15768767.4 0 18348077.7 525919.3 21901684.4 25687407.9 0 1710978.1 27427266.5 769362.5 21962307.5 658036.9 0 0 0 6250484.5 2356495.9 0 16270372.9 4593519.3 26670367 1230645.3 4713744.8 3830728.9 0 23298338.6 21873515.1 2182968.8 18940761 0 17288522.3 0 24125692.3 22995385.1 3211876 10111265.9 2199628.2 4745309.8 1641920.7 0 0 0 17880620.8 22649748.3 22475549.6 20871718.8 2599438.8 1411788.3 2575928.9 2471650.2 37366976.7 21984740 17102336.5 22232297.9 27746224.6 22623554.4 0 12265465.1 10947913.7 4801077.7 24548079.3 4071537.3 1758127.5 3463956.8 8135265 3380428.5 3687719.5 17572814.7 11728330.3 39951064 13307699.1 3036897.6 16321159.5 0 0 3176119.9 5908134.5 17809312.8 2365817.9 0 0 0 4212092.4 31550946.9 18617385.2 25719902.3 14454971.8 16965024.5 2872989.7 4849387.6 11622331 0 21681062.6 2915053.3 3280301.8 0 13399705.1 25081676.9 5790173.5 25585383.7 0 31786334.4 3188560.1 31305510.7 2197735.4 8054317.9 15728863.8 0 4845348.5 4336845.1 20116564.2 0 0 6255940.8 1338947.3 3388252.7 0 0 24398163.9 14816152.9 21350940.5 26371010.4 27266148 15700750.1 23314663.8 2579806.1 23736703.8 1906491.7 22855245.1 2258139.8 28273066.1 0 16372071.7 0 0 0 1408535 0 2379457.7 1747526.8 0 20909411.7 30862780.9 16257521.8 15075623.7 0 0 25370577.4 2858953.6 0 517381 24744820.2 13744561.5 0 1943972.7 14490658.7 4947387.5 7772061 6172715.3 0 1708285.7 3849041.2 236.0095_31.2 - - - - - 236.0095 31.2 4 236.0154_48.6 580051.2 444507.1 523311.9 425999.8 7211244.9 502665.4 459204.8 678246.4 886645.7 613587.2 1213610.4 444135.2 2952860.1 488922 474349.5 617057.7 4950660.6 927599.8 977181.7 525377.3 536836.4 310637.9 510064.8 1569341.6 419568.5 477548 399653.3 861002.3 795335.3 1091261.8 350289 606907.3 816401.7 508429.8 586291.7 1099447.3 812125.2 938522.9 0 501938.5 0 476250.4 0 458351.8 1958601.9 781543.8 607752.9 601436.4 584225.5 486629.6 1206957.2 957865.1 59234 3184267.6 582717.5 494576.5 0 0 1014934.5 864454.1 410228.8 5067360.6 676894.3 417557.2 795046.7 939869.4 147860.4 259043.1 523447.9 479320.9 3937909.4 1405043.4 674506.6 2845305.5 1047407.5 322148.3 769252.3 428826.8 397072.5 662098.9 832048.9 0 1048208.4 592870 472648.3 465139.4 747565.6 813342.7 689690.6 475962 698287.7 686790.1 530322.8 2860287.6 528757.6 835523.9 404092.3 311274.7 51885.5 487795.7 341772 64986.3 180249.9 0 6192068.3 1014777.7 405928.7 451190 431234.5 510791.5 352010.1 552898.9 591708.7 1056399 1158203.3 0 396806.7 1015447.9 846828.4 319036.7 0 1159644.2 345526.9 3117250.9 322593.3 760168.8 0 378546 540352.2 476602.3 1719519.6 305459.4 565953.3 723876.2 0 643217.7 543310.4 0 453795.9 2128629.4 393500.4 0 416833.7 274751.7 495690.2 1711146.4 2680798.8 3020883.4 222179 228966.2 0 571263.9 0 383044.6 0 0 0 587355.6 1823989.3 0 0 0 163597.2 0 691355.6 0 0 83396.1 388391.1 0 0 0 0 2000404.8 0 3434772.7 515067 0 529051 0 0 0 0 0 1938823.4 0 0 278201.5 404676.9 0 0 689772.4 4212125.8 448121.7 739906.4 348643.6 0 817655.4 320149.3 6960.7 2443724.5 0 781112.3 305683 0 0 385635.9 301542.4 1384520.4 160159.1 254508.9 297506 1531383.4 0 55697.1 80500 0 1912112.3 0 224041 0 951999.7 1941861.8 3834938.9 802839 0 251950.1 83936.1 0 200334.1 0 0 0 432240.2 0 74911.1 0 2253696.2 170739.2 0 0 0 0 4884454.4 1828405 0 1682434.2 236.0154_48.6 - - - - - 236.0154 48.6 4 236.0774_18.8 0 0 0 0 110523.8 0 0 0 0 0 1455863.7 0 262792.8 0 0 0 0 0 541755.5 0 0 0 0 198796 0 0 378860.1 163972.3 204102 1607.4 0 0 0 627763.3 38584.1 628365.3 0 0 44308.4 0 0 0 0 0 0 0 31760.4 0 15470.1 0 0 0 0 0 0 0 0 140743.8 254146.7 0 1496899.2 166313.5 294523.9 75568.9 105011.7 0 0 354976.2 99911.2 58966.4 25188.7 101459.7 223559.6 12062 0 0 798519.8 78274.1 174948.4 30317.6 1590321.7 685640.7 793837.6 0 322358.4 46299.3 0 82137.2 38017.6 14283.7 95544.3 596865.3 149131.8 36115.2 54664.6 86791.3 29027.1 141565.4 0 0 0 1128020.3 191072.8 139096 134754.4 138778.2 92193 121113.4 95048.7 163437.1 141004.2 145832.9 143415.4 142554.7 306140.9 119893.1 684059.2 269946.6 98374.3 85269.5 90904.1 165028.6 101886.4 518207.2 84447.4 106268.3 254900.7 114283.7 260352 131683 111509.8 302352.9 112165.3 111228.7 109464.3 378553.6 110153.6 0 124598.5 147717 119872.8 106257.1 138972.4 96363.6 156730.6 702611.2 2756882.8 766953.1 0 113192.2 0 0 401788.6 235017.1 107609.8 70940.5 0 97781.1 2667006.1 0 0 0 107208.1 0 135255.8 113528.6 0 78809.8 318354.6 104741.1 101083.6 0 480728 318854.5 0 173675.5 196842.3 150860.7 337462.8 109133.9 235289.3 0 75963.9 409885.7 116678.1 464904.8 110561.4 0 112338.2 87537.1 0 284658.8 546180.5 139416.6 109904.7 296117.8 132328.9 129135.2 0 0 682656.1 0 1191766.8 44187.5 54776.2 130229.4 103760.5 139618.9 81314.2 511745.6 61070.1 116662.1 365000.9 114966.6 249397.3 214817.4 119410.9 94929.9 121918.6 48892.9 0 81728.9 1595991.1 744712.1 23814.1 80597 972806 121659.3 122328 102113.5 167696.3 101644.5 43001.9 97339.6 541.3 56624.1 3370.4 99367.7 398308 44088.3 209818.4 79438.5 107089.8 20377.7 744935.4 1376141.8 90038.5 236.0774_18.8 C00835;C01133;C03146;C03521;C03684;C06313 Sepiapterin;N-Acetyl-D-glucosaminate;N-Glycolyl-D-glucosamine;Glycolyl-D-mannosamine;N-Glycolyl-D-mannosamine;6-Pyruvoyltetrahydropterin;6-(12-Dioxopropyl)-5678-tetrahydropterin;6-Pyruvoyl-5678-tetrahydropterin;Biopterin;2-Amino-6-(12-dihydroxypropyl)-4(1H)-pteridinone M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VPVOXUSPXFPWBN-VKHMYHEASA-N;NA;NA;NA;InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N;InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N 236.0774 18.8 3;3;3;3;3;3 236.1055_76 109913.2 135550.2 468373.2 323538.3 96267.1 130012.4 110181.1 135824.5 117729.8 99883.8 72407.8 63304.4 66507.2 116545.1 91145.5 90922.9 61641.7 120364.2 93296.7 141440.6 75898.9 130938.1 85307.3 118778.1 147985.2 69102.5 0 82396.5 71368.4 96743.9 89532.3 76859.2 77360.9 116833.9 122801.5 63380.8 109480.2 155747.8 72747.3 111229 116497.4 109604.6 125890.1 157592.3 69056.3 117448.7 146409.8 117236.8 313034 886523.1 230685.2 243577.8 10782.6 0 210703.9 110525 128030.9 91780.9 164710.9 150170.9 93355.8 84663.6 163852.8 76173.1 71588.4 137652.6 92791.6 112185.6 212078.9 127308.2 73212.1 115279.3 95730.5 68535.6 8650.3 290209.3 152843.6 59182.1 153468.2 90019.8 69785.2 91598.2 124741.8 92147.9 113307.5 89098.5 108581.3 98389.4 150459.9 83808 142031.9 91166.5 87382.3 89135.1 203646.4 233974 44643.1 0 900001.2 185185.4 615315.2 364145.5 40967.3 120144.9 94039.3 141233.9 114748.1 91115 147171.1 192255.1 63003.7 66449.7 32479 102974.7 119674.5 186848.5 155669.6 88823.1 109983.9 65572.4 134982.6 93281.3 78913.2 0 88461.1 201096.9 74083.9 74834.8 56610.2 139304.6 102414.2 49998.1 93900.6 279777 64217.6 49054.2 130970.5 134007.8 192219.9 69955.9 156511.4 164506.1 79001.5 154014.2 138046.3 121560.9 683414.8 0 291856.4 151971.1 30326.6 15168.1 151958.1 74266.8 171261.7 108022.5 255392.8 152838.7 106337.2 123056.2 103119.8 99661 93670 90102.1 112910.3 153424.3 178481.9 155785.4 172798.8 103499.5 60262.6 71156.2 154964.2 0 0 111184.7 227018.6 47256.5 119376.5 71984.7 145609 255088.1 77370.7 78753.4 157051.9 76108.2 102667 125292.1 124184 52999.3 213833.9 56263.4 134382.9 78098.6 101006 49252.3 426663.7 819997.9 161086.2 347541.8 754188 0 77796.6 111997.7 82857.6 193046.2 139698.8 48384.4 147605.8 185180.6 98290.4 72976.7 161208.8 77614.8 55476.5 67350.3 92243.4 114592 65055.8 224986.4 52877.7 121656.8 455890.5 18425.9 103445.2 82803.7 131813.1 59143.9 76008.4 176374 68178 74332.4 144624.3 156752.2 120956.6 124807.8 118574.2 99694.3 50900.5 49977.4 99167.5 365449.3 136995.6 0 96673.9 129994.7 195534.9 236.1055_76 C14900;C14901;C19247 6-(1234-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone;1-Methyl-6-(1234-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone;HC Blue No1;22-4-(Methylamino)-3-nitrophenyliminobisethanol M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 236.1055 76 4;4;4 236.1058_179.5 4145830.5 2101371 2724615.7 2706320.1 3916222.1 2411163 2896100.3 2459576.8 2347303.3 2503332.5 2543946.3 2452797.4 2378562.9 2440978.6 2797940.7 2429235 2422927.1 2460803.4 2277911.8 2424868.1 2456783.2 2593879.1 2453248.2 2567559.6 2478752.5 2326204.8 2321926.8 1628416.4 2437211.7 2487044.8 2559079.8 2543558.6 2510324.4 3150433 2672515.2 2599377.4 2745011 2438167.1 2551470.8 2880168.6 3230364.1 2802028.7 3055357.4 4631041.4 4691059.7 4258118.9 4811946.5 5184696.5 2152965 2170537.2 4621877.2 2266814.8 2302673.8 2137215.2 3570886.6 3003506.9 3201580.5 2916279.2 3035384.1 2894705.6 2732278 3121461.5 2833993.7 3009434.3 2894878.5 5196394 2937494.3 4421771.7 2597835.2 2701801.1 3562599.7 583276.5 2538222.6 2991834 2254768.8 2279813.4 3036192.8 2825406.5 3064871.5 2899500.9 2709978.8 2489720 3502784.5 2897553.4 3491345.2 3003045.8 3095900.6 3015953.9 3199268.3 2064030.2 4016081.8 2941818.2 2088357.1 3319032.7 2579807.7 3027593.5 2600957.2 2253770.2 1920034.2 2299566.9 2294501 2131766.2 2138164.6 1543919.3 2726454.1 2697713 3169143.1 2889499.6 2917034.6 3368048.5 3125808 2805019.2 2852746 3343546.1 2962167 2944402.4 3032112.2 2961746 2949742.9 2754925.9 3057765.9 3162236.5 3003863.6 2471900 3275694.5 4415321.4 3244760.1 3113599.3 2537546.4 2986843.8 2855826.9 2893735.3 3471884.9 3079100.8 3168231.5 2155592.6 2453064.8 2792198.5 2307279.1 6246107.1 3890576 2558199.9 3976573.3 3949031 3165744.3 2093750.4 2396361.3 2486431.8 2305040 3654998.9 2188928.4 3146762 653919.9 1391643.3 3800844.6 779298.8 3360762.6 3173437.6 2887351.2 3400086.7 3026937.9 3107935.9 3127282.6 3274639 3906866.8 4251875.4 2917994.2 3790316.4 1418062.6 3299802.6 3120297.9 3037154.3 3162075.8 2134895 2539479.3 3221241.8 3015723.8 1624502.9 2187440.8 3173917 3230074 3565181.7 2527682.5 3212850.5 2957169.1 2923280.7 3925917.5 2778073.7 2843909.6 2669222.8 3024451.9 2968808.3 2805240.7 2786410.2 1735506.1 2467941.3 3616926.3 2217960.2 2926120.1 2421535.8 2600602.9 2605974.4 2950449.6 2856158.3 3325847.6 3638148.9 3546973.1 2813879.7 2994658.4 2763338.9 3371612.2 3256774.6 2796882.9 3422599.5 2960909.2 2739935.7 3441617.4 3182077.8 2601103.4 2992744.6 3278660.4 2837365.2 2388299.7 2135856.6 2943037.4 3112090.5 2774032.7 2942409.9 2546065.3 3061373.5 2728971.6 1391512.5 2962848.8 3362806.3 260015 3002278.3 2804635.9 3922792.6 2482279.3 3431656.1 3269093.9 3326428.1 2897502.3 1994150.9 2024237.9 2492194.4 3424022.9 236.1058_179.5 C07261 Octamethyltrisiloxane M_[-0] Unique NA 236.1058 179.5 2 236.1737_197 0 0 0 0 380149.7 142704.2 5206862.9 73866.5 1853493.6 338483.3 0 3065892.2 1443695.8 0 1228428.8 0 622099.7 475072.2 0 94413.9 751447.1 1523244.4 1948133.1 317786.2 1189706.6 2172156.1 0 2297446.3 296534.4 267427.1 423874.1 109841.8 949096.8 434178.7 1043803.8 563911.8 126239.9 678538 0 1180918.5 0 934238.6 114624.3 459606.9 1314826.1 567441.7 1081635.6 215631 0 0 0 0 0 0 0 0 1245787.1 45339 1657130.8 0 0 214765.6 1800794.9 1130076.9 4784.5 0 0 0 448000.1 1158144 0 1785.2 0 2118468 0 0 0 56355.3 2209228.1 1150385.1 0 624574.8 0 0 0 964670.9 0 0 3228321.3 0 0 0 0 3361780.2 14451.8 0 90786.2 679240.6 0 0 0 0 0 0 1042363.4 0 384293.3 1056156.3 0 0 888908.3 0 141696.7 0 1423958.2 1155917.6 2216950 0 413425 2722696.5 347545.2 477406.5 712418.4 285121.8 0 830614.5 0 4574085.5 1281805.6 576386.6 0 90268.5 154763.6 0 1234717.1 166305.8 1046209.5 0 0 702277.3 372375.7 589728.5 0 0 104549.3 835877.7 0 505279.7 0 0 0 0 495125.5 0 286779.5 3341118.3 564980.9 764313.4 491645.4 335672.9 0 1036767 210036.6 219507.2 1061792.7 0 536075.7 467965.8 1084052.1 512687 4197600.8 292608.2 2095907.1 1208248.2 0 609467.6 0 191220.2 274335.4 0 464560.2 265988.5 468440.6 2228093.7 420141 326511.3 1430255.6 1207945.2 0 220149 1883532.6 1361641.1 754229.9 320129.4 1333706.3 1178273 0 0 0 691851 0 0 633544.8 547853.3 900764.4 1398746.5 366407.6 369353.3 321081.9 383834 0 1107203.9 415921.7 487386 0 677169.6 612287.3 2354563.7 0 0 0 434477.3 0 0 920543.5 448785.3 317857.3 5576574.8 332779.1 960925.7 703499.3 1139279.5 1453952.2 672002.8 0 319868.3 0 580872.9 842382.5 352441.9 923492.1 487388 0 2602336.3 0 0 0 236.1737_197 - - - - - 236.1737 197 4 236.8451_23.1 3922089.6 14565428.2 14206723.2 13331769.8 3334459.2 3973224.3 4291805.5 3436661.7 3458563.3 3509114.2 4006683.7 4024834.4 3708411.2 3695466.3 4179064 3764818.5 4009031 3464416.8 3384690.6 3631640.5 3653244.2 3382497.1 3366207.2 3482553.7 3882357.8 12638109 12624217.4 7232680.7 4870586.5 3569558.2 4134558.8 3958008.3 4144069.4 3828637.7 4061839.6 4885568.7 3415581.7 4532780.6 4923705.2 3580441.7 2731929.6 3218031.3 3606882.9 3525336.3 3841095.8 4324051.3 4762806.5 3996021.1 12932896.7 12349995.5 13934160.8 15795457.7 13728477.6 12571602.6 3684953.5 3889709.8 3721783.2 3246028.5 3418810.6 2990966.4 4088796 3625102 4530800.1 3515376.7 4731437.9 4216077.2 3867996.7 4065884.7 3932670.6 3896083.5 2958179.3 5169008 3561786.5 4901409.6 12618678.7 12734707.5 3153071.7 3854409.8 3490709.5 3432624 3855596.5 3319155.7 3552803.2 3596217.7 3636929.8 3412814.7 3143570.1 3640266.2 3709608.2 4773796.2 4879824.8 3433984.5 8327229.3 3300927 3804332.4 3683319.5 4382808.6 11850903.6 11496799.5 13833975.4 13899733.8 11409216.1 10676028.3 4464678.2 4408220.3 4318827.6 4244860.6 3586319.8 4713970.1 3192115.9 3797343.4 3606822 4472751.7 3611241.6 4362521.8 3681812.9 3703967.2 4073043 3798650.2 3290429.4 4179499.3 3849797.1 3908213.9 11706803 3610229 3633962.1 4040394.1 3738523.4 3793973.2 4159155.5 3807220.1 4689018.3 3929140.2 3810318.8 4030316 4255595.8 5219957.6 0 4069472.2 3495064.8 3765930.2 4729541.5 3915357.6 3043938.6 4071482.4 4116383.6 15030242.2 16582649 16632565.2 11609599.2 11998172.1 8368300.4 4547716.9 4193834.1 4905168.2 3230236.9 3405017.7 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1945998.5 1807182.5 2644461.1 2107750.6 629421 2250890.7 1043535.7 648538.1 1389713.1 1674345.2 1423235 0 0 2313121.9 2803245 2872864.4 1962738.4 2577865.3 2720077 1397437.2 3044469.6 1228872.8 1819439.3 1312504 1155866.7 415071 2782979.5 1375497.6 804817.1 2149311.4 1593814.8 1656378.1 1530142.4 1957220.1 0 0 3123400.4 3811848 1269303.4 0 2040247 1578855.1 3787168.1 750333.4 1809690.3 2104692.2 1043821.1 1857982.2 2446785.3 1805679.8 2225594.4 1015136.5 1014143 1458471.7 2011196.2 1931131.7 1428569.4 3464288.2 1264854.5 2101661.4 0 0 2193833.8 2110674.5 1048823.1 1580960.7 2056266.2 1363829.1 1783580.3 1517083 1688214.6 1413851.9 384307.6 1191015.3 2739681.5 2642991.3 2512996.5 1242238.6 1508046.2 2030378.2 1296859.8 0 0 4523670.7 1598253.4 237.0032_34.3 C17105;C17108;C17110 Plocamene D;Plocamene E;Plocamene B M-H;M-H;M-H Multiple NA;NA;NA 237.0032 34.3 3;3;3 237.0136_45.9 0 0 0 0 1749026.2 163505.9 1133054.2 2844777.4 360765.4 0 1635636.5 1394577.4 338431.6 216217.6 2209845.4 567359.6 1627163.2 271013 0 0 0 2329331.3 1577794 1538927 0 0 0 1966482.1 0 0 0 0 0 2038646.6 301340.3 2933014.9 0 2625320.3 1593203.6 0 2184049.9 0 0 1673348 1042362.3 1072919.3 138874.4 281372 0 0 0 0 0 0 0 0 3510170.9 816660.7 1190239.4 532253 787802.4 2191582.5 914628 536754.3 2350582.4 695508.4 0 1386622.5 415722.3 679527.7 702155.2 315009.6 0 694601.4 0 0 2095661 1703947.5 523371.2 676303 0 1803152.4 573520.5 1439332.8 2175483.3 1537470.3 0 1530743.2 0 3787595.4 2557922.4 0 607758.9 1969004.8 747332.9 1429727.2 343019.3 0 0 0 0 0 0 659598.2 1280289.7 1316265.3 317709.8 436134.4 513490.6 426556.9 1934978.5 1490320.5 699218 3512586.7 0 3197206.5 0 1697127.4 1952070.8 0 1194119.7 336948.5 0 0 313130.3 211276.9 1087557.5 1253637.7 1837223.7 1346171.8 3270430 965016.4 0 0 1244765.4 2340789.2 1384844.7 1411959.1 1959801.6 2205087.3 1627511.5 0 278010.2 1268907.2 0 1161204.2 0 0 0 0 0 0 0 481442.5 1804277.6 995718.1 0 1496907.7 0 0 0 0 1506503 0 0 0 0 0 1246521.8 1693137.5 2026603.2 1228401.8 3368003.9 0 0 1239467.7 0 2157119.3 0 0 0 405043.9 1899051.5 1923526.5 2094584.9 0 1707615.4 0 2645059.2 0 774644.3 1057997.1 0 0 0 988734.4 0 0 0 0 0 0 0 1319963.3 2623812.3 1087680.8 1736859.1 1166376.2 2013964.4 488422.4 194308.4 2319641.8 0 1267730.8 160242.7 2025926.9 0 540815.8 0 207570 239434.5 193194.8 0 0 0 0 1890809.4 1598835.5 1353952.4 1795817.7 0 0 3455715.5 0 0 0 2431656.1 1766192.9 0 171840.2 1648600.6 0 1610728.4 0 0 0 0 237.0136_45.9 - - - - - 237.0136 45.9 4 237.0227_38.2 2194874.7 2924835.8 3953410.7 3106768.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5411267.8 3616123.5 0 0 0 0 0 0 0 129614.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3892857 3119078.8 3049728.5 4125249.1 3774190 2508489.3 1658697.1 0 2106072 1296894.4 0 0 0 0 0 1426033 0 0 0 0 0 0 0 0 0 0 2978788 3246460.7 0 0 0 0 7141344 0 0 0 2084825 0 1434305.8 0 0 0 0 7324118 0 0 0 0 0 2832509.7 2564388.7 3381473.7 3453752.3 3120520.5 2602520.5 0 928139.5 2866310 0 0 0 0 0 1079197.8 0 0 0 0 0 0 0 0 0 0 0 4192151.1 0 0 0 0 0 0 0 0 0 1826906.5 0 0 0 0 0 0 0 0 0 0 0 0 4528221.5 4114082 5735216.4 1364233.2 2193174.3 3827333.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368912.6 3853302.6 0 0 0 0 0 0 0 0 0 0 1017894.8 3983594.3 0 0 0 0 0 0 0 2763434.5 0 5999381.5 5936209.5 2183301.1 1738567.2 4510571.2 3761974.5 614167.9 0 0 953267.1 0 0 0 0 0 0 0 0 0 0 0 0 0 3711816.1 0 0 4279457.7 3714923.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1770121.4 0 0 4112253.4 4255927.7 2212268.9 4131137.3 237.0227_38.2 - - - - - 237.0227 38.2 4 237.0769_40.4 849903.4 4409771.9 0 0 323844.8 610960 748195.3 0 570105.7 616581.9 517515 215631.2 579396.9 436276.8 0 0 268848.4 457460 1211925.6 447794.2 452302.8 301505.2 727906.2 531286.2 324754.1 213871.5 1175273.5 1087471 926764.2 775562.2 795973.8 382778.3 694359.1 0 703409.7 666467.7 965129.3 332261.5 219561.9 648138.1 414258.3 755133.6 0 639500.5 674929.2 353468.4 0 353000.2 0 0 226519.5 331821.1 411987.6 3927166.5 966305.2 435469.7 351391.6 968322 470862.5 802133 616080.5 530516.8 492753.9 792359 5601.1 0 606111.4 1522524.2 732564.6 855264 1234032.1 335987.9 163614.8 1307169.7 0 0 164677.3 848828.9 265501.7 383558.5 0 733614.3 761845.4 354521.8 1206351.4 509613.6 746966.7 350210.4 486871.6 659684.1 1004627.4 0 1089105.2 429952.5 528925.7 172847.7 158090.6 0 529012.3 0 0 0 0 245841.2 1412900.3 841312.8 496848.1 0 707781.1 1600262.3 428127.1 478974.5 1649321.6 1089009 364287.6 462680.2 1390301.1 168226.6 1496701 1351541.9 791409.2 284810 648303.4 0 506575.2 394050.6 67212.9 272800.8 173315 212491.9 0 829867.8 910016.2 2395224.8 0 531178.5 144390.7 100282.5 1228594.8 343262.2 0 500431.1 1026784.4 1960696.2 1748992 192642.2 0 0 270643.2 144987 0 0 1309117.2 346022.8 23193.2 0 1438346.7 0 478672.9 230490.9 365985.4 394365.4 0 404003.1 1089131.4 1340376.4 169685.2 802675.9 707985.3 73187.8 283726.3 0 507871.8 0 0 0 0 993874.7 1695440.4 1983644.4 1306030.5 885818.8 652018.8 0 768612.3 0 0 621022.2 2094750.2 0 0 697704.4 711411.3 920789.9 0 1581207.9 0 0 1053664.5 274185.9 0 0 505439.5 787353.8 1087350.8 347435.2 1171113 658824.3 188739.6 200998.3 975169.3 681801 533484.8 163544.5 290162.8 133102.8 0 594203.2 386027.1 760379.1 505411 1116242.5 0 0 1095573.1 0 3271780.1 250685.8 570568.3 655191.4 92335.7 11635.8 776406 520817 0 205385.4 952198.3 2478187.1 1347045.4 600697 0 158868.3 629852.9 0 0 691472.8 0 237.0769_40.4 C12276;C18509 Calcium pantothenate;Dinotefuran M-2H;M+Cl Multiple NA;NA 237.0769 40.4 4;4 237.1092_179.6 269370.7 119959.9 157162 146205 266149.3 154829.1 137862.3 135926.1 123702.5 146935.7 241761.8 153027 143123.6 150593 141887.9 139354.4 143781.6 166363.5 121203.5 132466 158281.1 153376.8 146541.2 151604.4 144538.1 183607.1 128608.1 0 142381.6 117634.3 154733.4 150109.7 112848.2 129935.5 218380.8 132614.7 141314.2 148156 121170.9 183422.5 209182.3 147869.7 170441.3 301593.9 295885.3 271708.7 316320.5 591716.6 117733 119890.9 284819.3 256251.7 96391.4 102994.6 192840.8 207968.1 122282.7 218349.9 191303.3 197577.1 161806.8 176547.3 185378 172094.6 196186.1 289646.6 180094.7 256513.7 180314.3 263647.9 239988.2 60682.6 141990.1 555463.1 128696.7 112719.8 207648.3 173941.9 185640 91475.4 135031.3 189266.4 209645.7 180679 220537 170785 141400.4 144537.7 201719.6 55904.6 246802.6 169497.5 49065.6 209271 157819.8 170351.3 150673.9 126975 114980 125305.3 128596.4 69684.3 99189 57777.5 127848.6 172527.4 184829.1 188714.3 266334.9 176969 211362.8 151403.9 181905.7 219140 189368.8 200148.8 167871.5 171654.2 192856 160112.9 198275.5 157285.3 198955 114482.6 222687.6 156324.2 303933.5 197880.3 136228.2 189390.6 170121.1 164108.9 240128.9 225409.8 222500 92056.3 141172.4 0 119620.1 531008.9 177648.2 132968.2 319084.7 303611.4 196747 93167.5 89666.4 95240.1 111292.6 218556.2 134639.2 142988 8381.5 79252.8 419750 37320.1 192446.4 197500.8 164150.1 206926.7 198758.3 194254.3 198140.3 226273.9 249847.7 461032.1 124849.3 229170.7 66961.6 232186.2 208224.9 181247.6 195365.2 100607.2 154124.9 234508.2 194569.9 98101.6 124127 264392.3 176053.7 207102.3 129423.5 171219.9 184417.7 188942.5 237815.8 152003.9 165329.2 149917 180467.6 180433.2 173269.5 66195.8 113050.9 120797.1 182507.6 173179.6 148107.9 150643.1 148524.7 110837.7 62993.7 161598.9 216000.8 235425.1 244205.8 192440.1 204678.7 181318.8 222438.2 225331.8 120677.6 203666.6 186218.7 112868.8 115577 187251.6 148419.5 226522.5 173230.4 184602.3 113878.1 110137.8 178474.3 167947 143838.1 175793.9 153085.4 200459.4 128734.2 68470.9 189765.2 158100.2 0 337335.2 203295.6 217510.6 100902.3 194043.4 171675.6 150798.8 248252.1 126547.3 99343.3 457149.5 183211.5 237.1092_179.6 C07261 Octamethyltrisiloxane M_[+1] Unique NA 237.1092 179.6 2 237.1126_77.5 33968.2 94896.2 108063.2 0 34226.2 740167.8 620882.6 39054.2 320269.7 920088 2654674.7 129619.6 49158.2 114628.4 103396.6 12559.1 15083 69986.1 290664.4 251505.2 248607.8 454317.3 458959 67182.2 146249.8 990096.5 0 493749.5 489317.7 3056981.2 7019.3 89444.6 751196.5 117631.5 60295.9 311762.5 230214.8 82497.6 50280.9 181576.3 179273.6 165552.7 291221.6 126212 870307.2 3108 89320.4 27158.2 34277.1 38492.5 108264.5 1449217 148113.8 0 417326.7 106724 104966.4 0 338815.7 546450.7 31813 321851.8 216866.1 1904176.4 0 348488.7 0 185150.9 365171.8 374657.6 106114.7 691982.1 949157.2 103044.9 0 0 119073.3 1166633.6 0 720531 384869.8 862461.6 340699.8 0 878905.5 0 400081.9 195588.3 1164780.2 589011.6 41524.9 276954.8 0 28827.3 56676.3 0 433236.6 0 627355.7 142075.9 452073 0 0 38759.6 181133.6 308093.7 568731.4 471469.1 92151.9 586829.9 91729.1 0 328400.7 24599.4 830349.5 851621.6 544572 419517 589860.8 464948.4 112746.7 454488.6 170250.1 242865.8 494179.6 252541.9 0 89224.1 307991.5 154706.4 0 699147.7 401590.4 217584.1 195197.5 582816.8 374596.9 530210.8 1334135.7 412518.6 324391.9 1276938.2 288382.3 123687.8 531794.5 475493.4 0 0 2108.9 697862 0 0 409942.2 18140.8 1418001.7 62352.9 204543.3 76693.9 117379.4 0 210183.4 1568937.1 106534.3 863794.5 382100.9 427546.5 908565.7 287633 341458.6 174962.2 533241.8 88586.1 94619.1 0 16698.8 273704.1 419745.8 114106.4 969433.1 76147.3 642809.6 185754.4 230636.2 808041.7 250495.2 83211.1 488399.5 54591.6 190550.1 37337.9 54529.2 227157.6 398319.9 214790.8 682790 388301.1 0 0 732333.4 226063.3 186729 96956.3 162385.6 516883.8 301493.4 170565.4 226475.6 172431.8 234529 2812716.4 206041.3 204149.5 355487.2 151062.4 371052.9 184643 280556.3 182620.1 148974.8 415664 155940.4 209999.1 118671.9 120473.3 635003.2 136403.9 236771.1 282089.4 115163.1 116179.6 237003.9 154861.2 125817.4 133161 102800.9 162228 291495 132050.9 3360820.8 150895.8 157602.2 159824.1 170908.7 165999.6 193734.2 241798.7 164700.7 237.1126_77.5 C20199 3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M-H Unique NA 237.1126 77.5 3 237.1246_106.8 0 0 0 0 0 0 308930.7 1861707.8 0 0 5239401.6 570423.6 0 2888601.3 903214.9 684814.9 0 0 2669332 0 0 1696419.2 302987.3 2831911.6 0 0 0 3317965.3 0 405176.5 376881.8 2793315.5 1620218.5 1418509.5 368411.1 428578 0 1350606.9 446357.6 0 0 0 0 0 0 483191.6 0 0 0 0 0 0 4571364.9 0 0 2899811.2 118675.3 0 1195208.5 0 0 4735745 175633.8 0 2625932.7 3384084.6 0 1891612.7 726835 1699252.1 0 1343107.5 0 0 0 0 1156621 0 0 0 2665637.6 0 0 0 0 0 616017 0 1967725.2 0 2820182.2 2610375.9 1614493.5 545386.3 0 659432.5 0 0 0 0 0 0 0 0 0 0 0 0 0 334842.6 1164736.7 3586862.5 0 0 0 303495.6 0 3590443 0 0 0 1481636.2 2379556.4 0 0 0 0 899585.5 342082.2 250330.8 2953634.4 0 207309.7 0 0 3874324.1 2084822.1 0 0 0 0 221176.2 0 898959.1 0 0 0 0 0 0 0 0 0 3012758.8 459860.5 0 0 0 955345.3 0 0 0 1080319.6 0 1734192.7 3653022.6 0 0 992257.1 0 324038.5 2640465.3 0 0 0 0 0 2249549.1 0 0 0 0 0 0 0 2247740.5 306189.9 1754220.1 124864.2 0 0 916325.1 0 0 0 1519884.7 0 0 0 0 0 0 0 2237119 797170.8 0 0 4200976.4 55446.3 2075425.3 0 0 0 0 1604552.1 1258528.2 0 4364457 0 0 0 0 0 0 0 1250973.7 2245747.3 1893432.1 205842.7 0 0 0 290591.5 937062.9 0 0 0 0 0 0 0 0 0 0 0 0 0 237.1246_106.8 C09420;C16919;C16959;C20515 Emetamine;Atractylone;Atractylol;Atractyloxide;Furanodiene;Pulcherriminic acid;25-Dihydroxy-36-bis(2-methylpropyl)pyrazine bis-N-oxide M-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;InChIKey=VMDXHYHOJPKFEK-IAVOFVOCSA-N;NA 237.1246 106.8 4;4;4;4 237.1497_137.3 2227707 1815256.1 1883913.8 1952216.3 1252909.5 3588196 2807125.6 1982734.6 4087693.7 3266090.5 3031925.6 2143894.7 1645846.9 931922.1 1920759.6 1240503.2 841696.4 2013267.4 3002586 2395094.9 2386437.3 4471673.5 2554355.9 1581230.3 2131017 2348758.7 2303495.3 1462263.7 5132666.9 3046225.9 1168378.5 2575692.6 4369810.9 2111188.5 1675070.5 3275990.5 1830051.6 2109823.8 2041214.9 3306933.6 2811242.6 3055268.4 2359605.2 2419716.8 3251185.6 4057650.7 1504816.7 2015569.4 2176910.8 2069064.3 2560760.3 1799929.8 2009542.5 1933373.2 4154407.9 1784318.1 3146049.7 3492202.9 2270566.3 1134479 1870448.9 2115471.5 1140273.5 3516531.9 2000154.5 3333373.1 3318060.4 1732730.7 2383079.2 2988792.4 1859277.7 2671011.6 2787753.5 3925348.4 1913696.6 2046411 1846964 2532701.3 1010308.9 2094443.3 3296573.5 1729343.5 4459346.1 962374.6 4166389.7 3065463.8 4229908.1 3199475.4 1959459.1 2156406.8 3361971.2 3325718.8 2429014.3 2931915.4 1207467.3 1140161.2 2790008.8 1719665.7 1602175.2 1945926.8 2105096.3 2029561 2031590.4 2246459.8 1678573.4 1716254.5 4668734.7 2649377.7 2930497.2 1631871.8 2608574.7 2616964.1 3298363.2 1270204.3 2810390.6 2284657.6 3139458 2524827.6 2783521.9 3881563.2 1301455.3 3320312.5 2681339.8 2008550.3 2336492.3 2404542 1476511.6 2074062.7 1971749.4 1175807.3 2011524.1 3853704.1 5499766.1 3292274.3 2047238 3067208.7 3804688 966731.8 3327690.8 2597023.1 1924234.5 2907496.2 1270254 3276004.6 2542328 2291693.5 2288014.2 2250646.5 2038063.5 2221312.1 2127366.1 1820377.5 2092220.7 1760253.5 7358647.5 2348561.4 1435106.5 2200701.7 1819173.8 2140454.9 1597802 3393964.9 1601202.3 2655408.1 3740279.5 2432983.2 4207559.3 2900891.6 2474763.4 1362573.8 2331710.7 2177516.9 1328760.1 2073820.1 1956647.2 1757742.3 1973437.6 1956362.1 2516622.8 2763625.2 3111306.2 1614775.5 2691165.2 2025142.1 2485823.8 1890832.1 3213635.8 2569292.1 1761189.4 2484353.9 2662523.9 1650157 3353069.2 2867096.4 2984963.6 2229300.1 2837413.4 2770649.3 2289680.3 2064472.6 2000315.4 1986613 2135787 2157468.3 3514876.8 2063557.4 2075834.2 1834241.1 3183289.1 1738184.4 1818019.4 2396398.9 6935598.2 2235580.8 2592581.8 2380236.2 4989696.6 1728019.6 1994429.6 3915203.9 2376959.7 2536679.4 2000012.6 1937282.9 1885572.7 2223328.4 2493854.1 2455749.8 1273958.1 2651166.7 1614866.3 2938386.9 2103028.6 1321737.8 2779416 2379576.9 4148335.6 2410205 2237646.2 1947837.3 2648684.4 2868000.2 1944393.2 1959412.8 1917667.8 2151170.6 2331453 237.1497_137.3 - - - - - 237.1497 137.3 4 237.186_199.5 1047351.2 739362.5 1163609.9 987242.1 1102135.9 3474288.6 595432.1 2069314.8 1913460.7 3291527.8 2276030.8 1034085.8 1324871.9 619310.4 2216241.8 1015547.2 969778.8 1563808.4 2083892.7 1994764 2557218.1 3021358.3 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215081474.4 113660179.6 180644646.8 37682765.8 79737325.8 159737523.6 75718879.2 74136279.4 63932426.9 84828054.4 238.0775_36.1 C00977 L-Tryptophanamide M+Cl Unique InChIKey=JLSKPBDKNIXMBS-UHFFFAOYSA-N 238.0775 36.1 4 238.145_35.4 0 0 0 0 0 0 0 0 1244926.6 0 1211651.9 1510694.6 0 951908.5 677071.1 0 639140.8 2719794.4 778920.5 0 537711.9 1050045 0 0 0 0 0 0 1012599.7 848258.7 0 0 621641.7 0 1358523.6 490917.5 816847.4 0 1049197.5 983140.9 1145514.3 1567653.1 654102.6 0 1814781.9 1657453.4 1505228.9 868680.1 0 0 0 0 0 0 0 0 1183426 0 0 0 0 0 0 1054054.6 0 502427.1 0 0 0 0 0 0 847766.8 0 0 0 0 0 0 0 0 0 0 0 0 2101412.6 1780472.5 836494.2 0 0 0 0 0 0 0 508068.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1062625 0 667013.9 0 0 2084519.6 0 0 0 0 0 0 0 843856.7 0 0 0 616935.5 0 0 963594.5 0 1513245.7 1083114.8 0 0 1408348.6 0 0 0 1495461.5 861966 0 0 941543.4 899552.9 0 0 0 0 0 0 0 0 1039999.8 1026669.3 0 0 0 0 0 0 731589 0 0 1617049.4 1322104.2 1009565.5 864427.3 0 0 0 159223.8 1398689.9 0 0 0 0 0 535084 0 0 0 0 888400.2 1062690 705901.2 0 822071.2 1998268.1 0 0 0 1808255 1278813 0 0 0 0 0 0 0 0 0 844397 1397020.2 589083.6 488002.2 0 754616.4 0 0 0 579094.7 0 0 891375.4 0 1936906.7 0 943686.6 761109.1 0 0 0 0 1329350.4 0 0 0 0 2156736.5 0 0 0 0 0 0 0 0 1245511.1 0 1545585.2 0 0 0 0 0 238.145_35.4 C07053;C10348;C11770 Isoetharine;Macrophylline;R-Salbutamol;(-)-Salbutamol;Levalbuterol M-H;M-H;M-H Multiple InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N;NA;InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N 238.145 35.4 3;3;3 238.153_137.6 0 242373.2 0 264836.1 0 462143.3 390749 258168.3 626527.2 438977.8 394987.1 270463.7 0 80339.2 238684.9 0 79129.7 203078.5 404857.3 298659.3 323642.6 660602.8 351000.5 0 280611.3 294996.5 285882.8 0 701498.8 423996.4 0 346274.4 587730.8 275619.8 348148.4 446746.6 216641.6 246406.6 232874.4 426640.8 395981.7 412123.5 308219.4 291212.7 437698.6 533367.1 163453.6 240047.6 287127.2 252091.8 341891.4 259535.2 253707.6 258651.4 575640.3 181467.3 463232.4 0 298372.1 0 0 242514.8 0 487634.7 260036.2 454132.1 434965 0 344097.6 435406.1 219391.3 317945.8 389935.6 589903.2 274222.3 269887.7 277419.6 299538.1 0 294470.2 0 247130.1 574859.1 89779 636763.2 438793.8 570762.3 475965.8 257394.8 241989.7 453156.9 0 284740.5 416280.7 0 134640.2 322587 195001.3 0 244119 237482.7 205909.8 246037.4 258293 0 0 659793.3 333910.9 0 0 328860.1 342106.6 442214.8 0 372519.1 279797.9 428246.7 314638.7 365381.1 510613.1 115928.9 464586.7 323519.3 0 295507 291197.3 270192.8 0 0 92515.2 0 494592.5 779746.3 425525 0 0 557888.4 0 435388.2 359471.1 217105.7 370390.8 0 474145.6 293320.7 226278.3 280370.3 255810.9 240428 296552.4 0 0 0 240872.9 968849.5 0 0 0 0 270837.9 0 447374.8 201801.2 506973.2 491517.4 417171.5 522671.1 352092.4 295613.6 0 297969.6 285757.8 172561.6 0 247188.4 0 244618.8 0 330878.7 0 0 0 317092.3 269095.9 310852.2 251194.4 0 309149 219463 320282.2 0 0 423909.2 360042.6 303270.9 0 336108.6 335663.6 301694.7 279335.4 268505.9 248575.2 275227.3 277546.1 470910.8 283546.6 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2190709.5 3395442.5 1315788.3 2474776.1 4930610.1 3906039.9 3576001.4 0 2467616.5 2627402.4 4681613.5 3757952.2 0 0 4457873.6 7646982.2 0 2487515.4 2992005.9 3761147.1 3588354.1 1419662.9 4338566.1 1881245.4 8422108.9 3681244.9 1916858.2 0 2114973.4 5803575.3 2972726 6779065.5 3418009.1 2121990.7 0 2048951.2 4156419.2 3464494.6 1466591.3 3695927.8 2562106.9 4542312.6 2922955.7 1226493.6 1136908 2996701.7 3447160.8 7345335.6 6057847.5 2899337.3 6512491.7 0 4321166.1 0 3670897.8 6100813 0 1061482.1 2947730.9 0 0 3477746 2134384.8 2912636.8 0 0 0 0 0 0 0 3164605.4 4495754.7 0 0 0 870909 0 0 0 0 0 0 0 0 0 0 0 0 1683577.5 0 0 4054561.3 3230293.2 6186463.5 1513440 239.0018_35.9 C16196 12-Dihydroxynaphthalene-6-sulfonate M-H Unique NA 239.0018 35.9 3 239.0162_27.7 3315419.1 2069412.6 1596397 1691198.6 11210612.1 9016774.2 14079200.6 7525692 14381055.9 21552754.1 2222557.7 12379616.7 11087947.4 11004279.2 12061478.7 9406267.7 13829631.7 10515453.5 8581732.1 15313208.8 15706425.7 12650981.1 10893333 2704379 15883950.5 1790160.6 2220085.1 7529626 14964968.3 2496981.5 14829763.1 9873981.1 1290410.1 12209805.4 5896102.3 900358 1491849.2 11977879.2 7331355.7 9488385.3 7443205.7 11777751.3 10126777.3 10930025.9 19799241 10073889.8 11279601.3 7281107.3 2026957.7 1484043.3 2761496.8 1408572.5 400277.8 696658.9 11218317.7 15841005.2 11749784.1 11116752.8 11489864.7 13136902.1 12212322.5 2065943 21813732.1 11696645.2 12149567.6 12829761.1 13563105 11050999.2 13892909.5 19274168.4 1778370.5 11285296.9 12700460.4 13101370.9 625965.6 970198.8 9222002.1 12414951.9 10978602.7 14969518 847024.8 12410061.6 7991334.3 5320826.6 8192757.5 9079452.4 10455865.8 9484363 8116109.8 8645994.4 7882876.6 855066.2 7570626.5 9303740.2 4926795.8 7266540 7387858.4 601001.1 1424545.7 950870.1 3174422.5 1179411.4 1930217.7 15240838.6 19712668.7 14775344.8 12223963.6 14835636 8824120.6 14968000.9 9718144.4 8219544.5 9825661.3 9038724.9 16860160.4 13665976.3 3394195.1 1851358 9965844 9341384.4 5005318.8 1721668.7 10886703.6 3392045.4 18323350.7 8185288.9 4548083 9350542.4 6461777.1 10915786.9 7668187.6 7538721.1 9889429.8 5734151.7 7512337.2 3681591.7 10869974.4 2370589.1 8901184.7 6919371.4 7758426.6 14804145 7160713.3 9740921 6174587.3 5602995.6 1691773.9 2894869.9 3122109.6 3113460.2 1627152 4375055 5195420.2 9249241.5 2183193.6 5940299.4 4342398.7 4501946.1 5129821.8 7076326.1 8379551.7 6826908 1788426.4 8836152.2 1920765 12590032 5792420.5 6864054.9 11247809.9 5157895.7 9164507.9 9561286.2 7893626 9926373.9 12091967.7 3221948.8 4397202.9 12309609.3 21957761.6 10032154.5 8537707.5 12713466.3 4828149.7 15085793.6 9523623.6 8326734.5 12171243.2 9011855.8 18592258.4 12672913 5000160.6 11911568.6 8999822 10772955.9 15407578.3 10619742.8 8170071.8 5036515.6 3915977.4 5468448.1 1339159.4 2661624.1 16232699.3 9173500.5 11440758.8 10083914.4 13477723 10171364.8 11443192.1 3944542.8 7981490.1 7014182.3 10884473.8 10084536.8 13364047.2 15600718.5 15053871.3 13675126.6 7005655.7 10053586.2 18744042.6 15074472.9 1172071.2 2592349.9 10923144.5 9321872.2 10542864.7 5978581.6 8792189.5 6567523.9 16506245.7 5855280.4 5556320.6 6439530.9 751012.6 11205676.1 4441230.8 10704577.7 1884145.3 7852063.3 6216743.2 6069134.7 6998165.2 2502186 1877280.6 3443615.6 2660028.9 239.0162_27.7 C00491;C01420;C18745 L-Cystine;L-Dicysteine;L-alpha-Diamino-beta-dithiolactic acid;Cystine;Dicysteine;alpha-Diamino-beta-dithiolactic acid;Methacrifos M-H;M-H;M-H Multiple InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N;NA;NA 239.0162 27.7 3;3;3 239.0228_26.6 5482112.8 2458518.6 2966318.4 3223079.9 5377228.6 3334153.7 3397021 3706401.8 3312077.2 3086152.2 1931233.6 3263621.7 3300157.3 1989164.5 3854502.8 3467938.8 3490750.9 3155831.2 2961525.2 3520678.6 3008237.9 1445501.8 3688720 3459333.1 3460397.2 2247416.1 3011540.7 3367717.9 3255970.6 3154377.6 3708803.8 3067381.3 3152877.9 3050135.6 3504786 4004467.8 2418270.1 3404236.9 4464362.5 3358332.2 3753440.5 2947249.2 3284917.4 4990635.8 4678869.5 3944946 5712749.5 5716253.5 3750516.1 2585186.1 4165540.1 2535339.5 2416088.4 1750651.4 3658191.7 5182659.4 3541614.2 3066766.1 4541431.2 3506471.2 3271830.6 3023021.7 4852160 4052808 2965921.8 3247918.4 3097151.8 4456076.6 5027984.9 4379941.3 3072400.5 3175492.3 3311585.9 3739722.6 1806362.1 2229206.4 3596338.1 3879857.1 3795919.9 4686717.8 3925353.4 3359742.1 5982933.7 3547641.1 3725564.1 3768314.9 3301072.6 3817794.5 3193796.4 3719251.4 4024310.9 3053872.5 3411482.5 3956179.1 3514297 3311181.2 3449677.9 2314907.6 2045573 2079557.4 2848917.4 2179941.7 2477887.5 505853.8 4358685.6 3426421.9 4069935.6 3118653.2 3607053.5 3417175.2 3650969.9 3267084.5 4111933.9 3738377.8 3345551.7 3967444 3561653 3477800.7 3097360.7 3375282 3149841.2 3412069.4 2765514.6 2848135.6 3777531.4 3313154.1 3378604.8 3164279.4 3489258.6 3075785.1 3138191.6 3142235.5 3835590.7 3325963.6 3539572.3 3106897.9 2966041.3 6514625.1 3551322.5 6595478.5 4487104.1 3788957.5 4146566.8 3989610 3537707.7 4284374.4 3737316.9 3737613.6 2996032.9 3162017.7 3319225.5 2274040 3929961.8 233590 3433590.5 5316554.2 3756411.6 2883490.9 4305639.2 3785494.5 3093892 3762053 3707095.1 3436529.9 2238243.8 2597908 3630227.7 4006363.7 1855218.2 3933615.9 4271739.9 4032681.8 3022161.4 3473050.4 2326430.4 3763847.7 4312175.7 2727096 2921407.4 3884989.2 3227827.3 4093007.6 3483179.7 4373889.1 4487812.8 3646581.9 3621300.4 3438318 5104520.5 3744916.5 3946779 3676565.5 4851879.3 3319191.3 3532538 3461138.5 3755858.6 2340159.7 2281080.7 2404146.5 3058481.7 2694259.7 2553501 2675373.9 3367502.4 3657957.3 3588747.6 4202539.8 2829236.6 3974122.7 3588563.9 4592472.7 5923112.3 3664214.5 3255493.4 4627118.9 3964845.7 3900513.9 4262355.8 3179481.6 4635923 3217530.4 2612704.6 2922566.5 3896257.8 3353791.5 4011365.5 3104511.3 3428800.1 4874306.7 2992302.8 3689116.5 4506166.1 3519957.7 1580656.6 3655746.1 3867620.6 3144359.2 2820535.6 3628771.3 3125518.8 2926914.2 5539026.2 2330923.1 2139137.7 2423258.5 3330623.3 239.0228_26.6 C19093 Thiazafluron M-H Unique NA 239.0228 26.6 3 239.0384_41 1871033.7 0 2236392.8 3152821.1 0 0 225183.9 0 0 0 0 398692.5 0 0 1074924.2 0 0 0 0 0 0 0 163677.4 0 0 1862156.2 2159855.6 0 0 0 0 0 234518.7 0 0 576937.4 0 0 0 0 0 0 0 0 0 297184.2 0 0 2166136 1601876.1 3027978.8 0 3093827.3 1339552.7 935865.7 0 714558.5 601767.3 0 0 0 0 0 766452.6 0 874227.9 588890.3 1568623.2 0 579949.1 0 0 0 0 1316015.3 1804941.6 0 612490 0 0 4783354.7 0 761994.2 709831 589120.7 0 537216.2 0 0 615276.5 0 5227293.8 0 0 0 0 0 1159457.5 1625678.6 1445668.8 1745133.1 2916658.7 2012113.7 0 626815.8 0 1002503.1 0 0 0 0 1351343.4 0 0 0 0 0 352376.1 0 398388.5 0 504022.2 0 2472935.8 0 86724.8 0 0 0 0 0 0 386479.4 1773740.7 0 545944.9 756365.4 0 385013.7 0 0 189135.7 0 582849.3 0 0 3308356.7 2528963.7 1951814.6 2291299.7 1549634.4 2028708.8 0 0 251326.9 830964.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496799.6 0 0 2085225.6 2243075 0 0 0 366060.2 0 0 0 0 0 0 0 2832741.8 0 0 0 0 0 0 0 2408826.9 0 2802501.4 2835252.2 1252071.5 2429597.3 2343150.3 1968392.3 537351.5 0 2194274.7 116461.3 83608.8 0 221943.4 0 0 0 0 0 607166.1 237514.2 1581244 0 0 0 0 0 2091561.7 2211667.5 0 1048662.4 0 325449.3 0 0 0 0 0 0 0 0 144364.7 939020.5 0 0 1135654.7 0 0 2314966.2 2245021.8 1933819.7 3222340.6 239.0384_41 C10051;C17514;C17520 Gossypin;Gossypetin 8-O-glucoside;4-o-Galloylbergenin;11-o-Galloylbergenin M-2H;M-2H;M-2H Multiple NA;NA;NA 239.0384 41 4;4;4 239.0593_27.1 5449756.4 4185638.7 4621190.2 4333094.3 7262930.6 5336543.9 7731910.5 6536776.5 6780439.1 5524744 7233546.3 5178613.6 6637112.8 7778752.4 8223940.6 7466930.5 6154754.9 10335407.7 9594977.3 7765495.4 5366853.1 7177487.6 5985608.6 6990578.2 7772144.9 4872929.7 4743357.4 7113367.4 6423938.4 7687561.5 8501685.2 9640431.7 6397363 4582295.6 10024967.9 5049281.1 8384183.8 6211064.8 9156912 9935013.1 5115744.9 6396271.2 8151809.3 5850848.3 6048053 7375732.8 6404932.4 8009413.6 4951784.9 4067408.3 3712756.7 4129220.5 3931858.6 3711052.5 7899361.7 7655344.4 6567713.8 7555981.4 6334023.5 7039852.4 7579033.5 10683457.6 6005342.8 7827569.9 7464568.2 7338071.3 8447578.4 6117238.7 6203316 7337908.1 10760015.4 7785826.9 5356841.5 7701335.2 3613640.4 3367101.4 5878240.2 5339624.4 6133379.6 8174129.6 5374548.3 7415961 5814223.3 5458918.9 6796505.2 8015561.3 8268792.5 5747564.1 8863361.4 6537662.3 8894318.7 5747877.9 9204682.2 7472839.2 6502818.2 6358849.9 6410168.2 4902988.4 3780718.3 4375738.1 4440246.8 3830504.1 4344994.2 5474101 4889925.8 4760594.4 9153544.3 6865276.5 4761715.5 7358217.4 6688867.9 6943873.3 7480815 7595241.9 5820252.9 5939824.6 7026178 8167187.6 7381882.4 7542180.2 7936809.9 7892626.4 9550637.2 4738675 7168291 6813634.1 7872358.6 7629883.1 6672477 7018847.5 7116281.3 6205913.2 10329130.8 9135642.5 7597301.4 6291519.8 9123817.1 4278411 6370884.5 6172162.2 8109556 7257631.2 7798521 7140901.6 8710755.8 6457736.5 5690348.6 5328038.7 4664638.6 4314426.1 4670084.2 4716051.7 6481987.4 5743931.3 3970594.4 8762210.5 6262050.2 6879069.3 6456532.1 7527362.6 7723941.7 9843346.7 6010684.4 6153317.5 11313632.4 6144651.3 5232858.8 6966253.5 5830039.3 6427605.6 6224290.5 5952726.5 7054822.3 4062187 4394538.8 8749786.3 6132039.5 7604957.1 5837324.9 7070327.3 6656741.3 6455371.5 6477435.6 6819145.3 9271487.4 8014752.7 6978113.4 6867176.9 5754781.4 10233310.7 7868075.7 6488971.6 7998212.7 11022988.4 6776139.7 6816902.1 6170214.6 3934961.9 4114747.5 5795460.4 4944412.1 5385774.5 9367707.8 6371209.4 5440689.5 9340410.9 6259199.4 7223568.6 6144536.4 3873443.8 5462542.7 5365038.5 6320562.6 8950452.8 6460199.3 6544682.1 6669741.9 6004994.1 5479608.6 7013192.7 7316241 6766250.9 4490883.1 4202156.5 6839240.7 8989092.9 7951477.9 7174014.5 6170260.6 7068713 6299216.3 8987512 5839767.9 6993145.6 6061944.7 7231162.2 5832445.9 6982290.2 5976416.8 8038477.5 7198973.4 13500954 8882018.1 4897351.8 5039909.6 5397191 5365910 239.0593_27.1 C00078;C00525;C00806;C07839;C10743;C10968;C14916 L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;D-Tryptophan;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Ethotoin;Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;Idazoxan;Nirvanol M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N;InChIKey=QIVBCDIJIAJPQS-SECBINFHSA-N;InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N;InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYSA-N;NA;NA;NA 239.0593 27.1 2;2;2;2;2;2;2 239.0596_245.6 1920563.2 1477221.2 1911980.7 1645898.4 1416382.8 1560473.8 1509208.3 795052.9 1554247.8 3563800.5 2710060.1 1250598.2 1761856.8 1347035.9 1434941.6 1490650.9 1970370.9 2941467.5 3357915.9 2500534 1105803.8 2297638.1 1563477.4 1588087.5 1673575.3 1949771 1745874.8 2215105.2 1549222 2418359.3 2437727.9 1385792.2 2445888.2 735188.6 1857718.4 1136167.5 2095357.7 2341395.8 1876339.4 2134682 806434.1 3271154.9 3033987.6 2522067.9 1024169.2 1494819.4 3108838.6 1100225.7 1733589.4 1456795.4 870401.5 1040127.4 2261387.4 1292840.4 1820733.3 1588421.9 2076309.3 1158996.7 1400636.3 1440145.7 1570414.2 1543800.2 1263527.5 1865198.3 1600743.1 1867033.8 1054371 1078493.4 1339522.3 1558763 1450325 1809173.9 1345708.6 1909885.9 1475090.3 1005127.9 1676379.5 1890770.8 2883087.4 2677325.2 2931199.4 2302359.7 2563998.2 3008371.1 2434251.3 1297665.7 2038047.2 1582974.2 3765454 1546436.9 2559189.3 1118356.7 1178974.7 3804257.6 3380110.6 2859443 3266239.1 1180723.8 1737152.4 1623085.5 1322480.4 2343165.2 984781.4 1800102.2 1503020.8 1331942.9 2211592 1642811.2 3017519.6 2635096.4 1276951 2416010.9 673578.6 1874946 1971361.1 962064.8 2568595.6 2104621.6 2919524.8 2419772 1584738.3 2622820.4 3558727.8 1097264.2 2299120.5 2427713.9 962892 1645336.9 2083334.3 2217118.3 1367616.4 2400016.5 2537414.4 2478393.5 2749867 1486942.4 1797282 799494.6 1615055.7 1891292.4 1585083.6 2452025.4 920041.3 985888.2 3194509.8 1291698.3 3596131.6 2587695 2625167.7 2347802.9 1341824.2 2582430.9 3457912.1 1914244.3 3301143.5 2036928 1464351 2273396 2256697.5 2529676.2 2097167.3 1633255.5 2058427.9 2872952.5 1958574.3 1154759.4 1122301.4 2639575.7 1452393.7 1314817.9 1047231.4 2062072.5 1116575.8 1745405.1 2446979.6 1210322.1 2862271.9 1703184.8 683416.3 3189264.4 2359825.1 891230.9 2067188 1185104.9 1084952 937000.2 1783483.6 915995.8 1516162.7 1509637.5 790999.2 2196199.5 990709.4 1997042.3 2343646.3 2579606.1 1408464.4 2887923.5 1950649.1 1959180.8 1519424.4 1157125.9 1956464.3 2507450.9 843327.2 2052844.3 1118646.3 990813.1 2838430.5 1404918.3 2269317 1645468.8 3651377.5 2131384.5 933548.9 1601040.9 2282106.5 2025639.8 1115571.7 1556361.7 1796044.9 925812.3 1047824.3 787629.9 1703005.7 2705858.7 1830564 1578615.7 1732031.8 1619076.8 1722063.9 1620888.4 2204530.7 1900558.1 709005.2 2926203.6 1982267.9 2989734.3 2091591.9 1650367.2 1233966.2 2512998.9 2468186.7 1258751.9 3612618.9 2639423.8 2304854.7 239.0596_245.6 - - - - - 239.0596 245.6 4 239.0674_54.6 316276.5 283802.9 601465.4 840734 998279.5 2118281.3 1365646.1 2778480.9 2532010.3 2370387.9 2501941.2 1287330.4 1331277.5 2103422 1785642.7 2351495.3 574184.9 2085334.6 1815352.4 1856937.1 1012837.9 1309457.3 935302.7 1687508.7 260091.4 1168578 707813.7 1479873.8 2359540.6 1796588.5 494707.4 1879335.2 1797428.4 331853.1 1248077.1 1880068.1 2506937.2 627347 1233635.8 1791452.2 1729772.5 2155286.6 907524.3 1419468.5 2341576 1888770.1 2436758.4 1113834 1191578 1533340.4 1245476.6 1887450.6 0 1408811.9 1780223.3 1640071.7 1399991.1 1888240.2 237275.2 914940.5 2412594.9 2234497.3 1692571.5 2116601.7 3145393.9 2010066 1188612.4 1772263.1 787934.6 1908447.1 1856462.4 1391018.1 305306.2 2130975.2 0 1240178 1567518.7 2086654.7 2074293.2 1112657.8 1661350.8 877311.4 1553389 1017517.1 1992689.8 1366716.2 2084567.7 1689678.4 1220592.6 1587410.7 1984019.2 1783546.8 1650686.2 1983374.4 1033049.4 2084280.8 725267.5 0 0 1931657.4 1469794.3 881485.9 0 1721505.2 2141356.1 2110205.4 2321674.6 1407103.9 1470611.9 1969248.1 1955469.9 2315469.6 2361461.9 1428833.8 807555.4 1154699.7 1895061.2 1841672.8 1454544.3 1944460.3 1978520 2020528.3 1900438.9 0 2128201 1857765.3 1385967.4 1662653.9 687583 1733404.3 1244324.1 1809243.9 1380485.6 2494587.7 1546866.7 1976283.3 2309969.3 302693.6 1605341.9 1422015.8 1356736.6 1691334.2 2572102 1245738.2 1559925.1 1450396.1 303838.5 1153776.9 769034.9 1663983.1 975557.8 796671.2 1991499.6 1630372.1 1458993.5 2359131.1 606635.7 1839593.6 1581080.2 1744611.2 1575588.4 1834464.2 934625.6 1095835.5 1906031.8 1423401.8 1439373 1434720.8 1157492.9 664518.6 1616773.8 1766128.5 1897795.6 664780.6 141370.1 1035055.7 696572.3 2171315.1 1818177.8 642504.2 794088.5 1585177.1 2102415.1 627134.3 3519267 1592031.4 2251096.8 1306873.9 1553960.4 1933654.7 1868872.9 2088142.2 2436773 2896401.8 1337816.1 755077.4 673255.9 325494.5 1928564.8 1791524.6 494533.1 1089031.1 2123401.6 946477.4 1383983.7 2277043.9 1914147.7 2137035.7 1853878.4 1988653.8 726784.2 649574.2 1119618.8 1915948.7 1540207.2 796062.2 2041902.7 2032043 1115207.3 1167331.2 1933417.8 1744517.4 470354.2 475704.7 777789.2 971262 911302.9 1193727.4 1350316.6 2477985.7 1716080.7 3303610.5 1293627.4 1777740.7 685312.9 684840 2869901.2 1640454.8 2175118.5 1512210 1290831.9 2570073.5 1959666.1 481400.2 805827.5 1944013.1 749726.4 239.0674_54.6 C14302;C18671 Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;Dinoterb M-H;M-H Multiple InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA 239.0674 54.6 3;3 239.0772_186 0 0 0 417881.5 0 0 1277575 1121284.7 0 0 1209308.7 0 692793.4 0 0 0 0 0 0 0 0 0 1456808.8 1647903.2 978380 0 0 0 0 0 0 1144718.4 0 710922.9 0 0 0 0 845081.9 0 0 0 0 1298347.6 0 994591.6 0 1271822 0 0 0 774678.2 1101628.6 901597.2 0 0 0 0 1312713.6 2492830.6 0 1913384.5 1169596.3 938651.2 414437.1 0 0 880086.7 1153806.2 1220674.3 0 0 0 869834.7 733526.1 1045944 1720401.9 0 0 733191.7 0 961796.8 0 2108630.4 1036059 255577.7 0 0 596523.1 1650561.2 1756636.5 0 1307605.4 1390299.7 662218.9 0 1008956.6 0 686793.9 1088841.3 854003.7 755515.7 0 2273783.7 0 0 1387969.5 625986.4 0 0 1254883.1 581097.5 0 0 0 1212116.9 304027.1 1895214.9 1258810.1 231465.1 1153988.2 878853.7 0 0 1048395.4 0 0 0 0 0 592476.1 0 0 0 1107422.9 0 1068303.9 1476416.6 1667815.4 0 0 802317.2 1725208.8 0 0 1966305.8 1203898.6 0 1251240.7 0 1020984.1 0 2010859.8 1180405 651246.7 1283486.4 0 0 0 0 0 0 0 0 0 906188.5 0 0 0 1907622.1 1813535.8 1099148 0 0 0 1421312.7 0 1558893.2 0 0 0 0 0 0 0 0 665413.8 1132474.1 0 1447157.4 548989.5 0 0 0 0 0 0 424738.8 260895.1 921713.5 0 1149359.3 0 0 0 0 827458.2 1839500.7 1458617.7 862252.8 0 1230065.2 0 1324254.8 1703247.9 0 0 0 858079.6 0 0 0 0 1445410.1 0 0 0 1805105.3 1240771.4 0 0 0 189859 1690721.1 777951.5 137963.2 0 0 0 0 1186778 0 0 0 0 0 0 239.0772_186 C04663 Acadesine;AICA riboside;5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide;5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside M-H2O-H Multiple NA 239.0772 186 4 239.0772_295.1 0 0 0 0 0 0 356208.7 415893.6 0 0 0 0 445336.2 0 0 0 0 0 0 0 0 0 393447.7 812092.1 598852.7 0 0 0 0 801335.1 0 878970.2 0 911082.2 0 940053.6 0 461326.4 1582728.7 0 0 0 0 787808.9 0 0 0 488531 0 0 0 698241.3 718544.6 945449 0 326162.8 0 0 1513225.3 812301.5 0 1317556.1 791724.6 559937.5 983747.9 0 0 978431.8 952335.3 264415.3 1057949.4 0 0 436379 571161.7 1730520.7 0 0 0 675703.8 0 347002.9 0 493105.8 954164.3 341169 0 0 526878.4 597438.7 768883.7 319745.4 716417.9 562234.9 491248 272631.6 445159.7 0 579521.4 313593 227795.5 313229.9 584691.2 1455837.9 0 0 310543.6 746736.2 0 0 567624 0 0 0 0 813278.5 0 957300.2 400177.9 800877.8 1740222.1 306708 0 508968 498940.9 0 0 0 0 0 574078.5 0 0 0 732181.1 0 638037.4 767614.6 1007235.4 0 0 479312.3 683606.7 0 0 720557.2 530295.8 798729 458694.1 547693.1 1541296.8 0 425985.2 288727.3 0 275596.3 362593.3 0 0 611397.8 0 0 484113.4 0 0 0 0 0 985335 993608.3 739518.5 522115 0 0 0 629992.7 0 603251.3 1391140.9 0 0 0 0 787439.1 0 0 0 0 0 724803.6 0 0 0 0 0 0 0 0 0 375474.8 408922.4 744215.2 0 1579655.8 0 0 0 0 0 0 0 0 675241.7 525565.2 604158.1 0 0 0 848634.5 0 0 0 0 1508498.2 0 0 0 482081.9 677539.8 0 0 0 470435.6 929537.3 306828.9 0 0 0 0 0 596175.1 0 0 0 0 0 0 239.0772_295.1 C04663 Acadesine;AICA riboside;5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide;5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside M-H2O-H Multiple NA 239.0772 295.1 4 239.0853_35.2 12331730.4 11749479.2 6401642.1 9265017.2 1224087.5 2371962.4 0 0 10725553.7 1599659.2 7299684.8 31064372.3 2155867 13028438.2 12056371.6 62121053.6 5788261.6 2579192.3 7636163 8705712.5 5754294 3852287.6 12323.1 6387397.9 16299019.6 7739859.5 8979698.7 7585442.7 3197904.2 6836659.6 6742056.6 0 2726512.8 6238585.5 15176171.5 2695188.5 6816716.5 16124914.7 11813267.6 4120526.5 8652238.6 35077895.2 11522533.1 7566304.4 1924450.2 2881855.7 60840261.7 11287955.8 8630550 7748433.9 15544008.7 15336560.9 7265588 7530011.7 4252912.3 8211858.2 3846925 3698410.2 2288852.6 3355520.7 9214496.2 3978712.5 9243519.5 3984470.8 9063711.5 50760405.7 27959818.9 41940591.5 1354751.5 3090858.1 4058369.5 15744811.6 12337212.4 19614924.6 9046310.3 9041367.6 12902379.3 13306926.8 3720138 605686.5 6153413.1 259175.1 8381810.4 1531190.8 12334570.9 25730268.2 11539264 7600733.2 5326328.9 2832932 9573122.7 5881043.3 5935903 22001808.1 2076753.4 4290451.2 5997592.5 8804037.5 9537186 17276383.9 10324875.2 7719058.8 6818201 2393332.2 12479620.2 12050686.5 1357628.4 3338796.6 13343207.7 8431049.6 3129461.8 2167387.8 2696906.7 3624887.7 16363748.1 1466752.1 2468985.6 553564.7 4009202.9 8028393.8 4735773.2 237043.8 14546165.3 8645505.4 19065662.8 5353179.9 4467861.5 12590886.6 15318369.3 7720476.6 73335623.6 12688649.6 14645402.2 2543441.2 67000317.7 11663833.5 991915.7 14658843.2 7065285.7 14065387.9 4879309.4 1727660.1 4278858.3 13351289.1 5658549.5 5884247 9599976.3 10128950.4 11668839.5 11712129 7205092.9 5542739.8 9719079 6670433.8 12049157.3 62714833.7 3162637.3 0 0 4308306.9 7075730.9 6636250 33150828.1 17604117.5 11325863.7 1213714.6 10433383.2 3961042 27777887.2 3523362.6 18267348.5 1099739.5 5823258.1 5743505.9 4514106.9 7776221.9 33790431 4698024.8 7528079.1 1061435.6 31085674.7 1437170.3 5247942.5 5390395.7 5789223.7 1545739.5 2828990.1 1020188.8 6067434.9 58963894.2 5931628.1 775032.4 11020377.6 6117151 2559769.2 1595888.2 11380826.2 5473532 9662545.6 7520557.5 5896719.4 6114954.6 4378622.2 4364630.8 4027640.4 4806786.5 5172180.6 72115577.3 6379940.5 6546728.6 17582043.9 19103894.2 6073624.9 8653758.5 20435065.3 9790929.9 6508030 8050521.4 3161045.5 4212597.9 8858626.5 4893148.5 5298408.4 5296916.7 4293882.3 4751270.5 6629800 21746348.1 3834771.9 8068471.7 8168898.8 8231343.7 3419854.1 3556787.1 9237195.3 9909479.1 5874384 4867457 6570819.6 76792181 9378914.7 10148021.7 8911369.2 6568986.2 6206444.7 8664490.1 8964588.1 239.0853_35.2 C19335;C19380 11H-Benzbcaceanthrylene;4H-Cyclopentadefchrysene M-H;M-H Multiple NA;NA 239.0853 35.2 3;3 239.0926_47.8 21174263.3 11089014.9 20512610.1 20426811 58531.2 17913548 328599 3427759.6 3862415.1 20287852.2 38442044.5 4676427.7 18293476.6 44196079.3 22269112.4 4615745.5 31169375.6 521893.4 4029309.1 9394958.9 14107418.4 41048852.9 488335.4 705607.4 0 20416186.9 20767605.7 3153046.4 51597971.1 37273823.8 35070381 4443308.5 395680.1 11938517 48988450.9 359578.7 493172.5 693463.3 1281757.2 20535557.2 1519918.8 4683576.5 21090914.3 7212481.9 20860862 19092895 6088375.8 1028093 20565550 19090608 11760923.4 11210942 20458986 19276544.6 24717527.8 43924249.6 4175490.9 4163255 27842158.7 1536315.7 1905526.3 3848756.3 49482659.4 24463385.2 1872102.9 5007689.7 38267975.5 3830087.9 34634603.4 27268588.5 2743324.5 989421.5 6270260.1 30056372.4 17588125.5 17834146.8 1132595.3 8510002.1 2320310.9 39787247.4 1627937.3 43291084.5 53803260.8 8990324.9 2942080.7 31483671.6 2548360.2 35736176 1621363.2 15007658.6 1031792.9 1187892.9 944160.5 21742721.1 9834782.8 1842765 4400714.4 13451944.1 13363380 8978267.3 11376711.6 19878846.5 19112455 25187690.4 36515126.5 27326900.2 22733228 0 0 8172817.6 40954675.9 7584107.3 46658330.1 2830920.2 7270676.4 17762333.3 27174062.2 9621238.3 0 9376747.5 450226.7 12426034 5886286.6 19611656.5 50194473.8 26011889.3 2454272.4 5214561.9 3643238.7 4650296.5 0 1514965.5 16300401.6 6819522.6 0 1048593.8 17756775.8 20208876 8994376.8 0 6893898.2 20953210.4 809171.2 10987478.9 9112662.9 48244346.1 38010607.1 38659856.6 21366033.3 10599468.8 21176753.4 8581287 60496749.6 33206322.4 9113415.1 2543183.4 6474838.4 3175782.1 3209143.2 7323338.7 5529721.5 2600252 2393488.9 3132347.4 57307030.1 6427505.4 6210532.1 4136077.3 7320923.4 7592940.7 2862715.5 29439368 5891797.9 22335380.7 11902689 15005709.8 3026003.2 9741562.4 31217414 9880124.5 9344465.4 4934806 4400104.7 15510368.6 13971432.6 16644938.5 14253582.1 30542787.6 28477631.2 2923096.9 2283391.8 16192491.1 63672076.4 16734463.3 15067835.9 7651614.4 26486472.2 17841402.6 11747139.1 10152402.2 15983335.8 15632218.6 26323251.9 2689529.4 31830818.4 25312157 2446111.5 9802809.6 5020211.9 9674510.2 1850288.9 1869860.5 57473740.4 1404564.4 7355712.9 34144226.4 6052609.4 4356097.9 56794935.2 30662498.9 16294224.8 2182170.9 17841105.9 17869105.1 3533246.4 1964149.7 9585733.2 6548145 1378133 35059562.3 4021342.5 31960459.9 50780791.3 1247423.6 2059244.7 24532919.4 34478958.6 1743590.2 9814761.4 7927797 2742878.4 1090731.7 11776142.9 13493179.1 13047680.5 8643667.1 15763477.8 239.0926_47.8 C20286 2-Hydroxyamino-1-methyl-6-phenylimidazo45-bpyridine;2-Hydroxyamino-PhIP M-H Unique NA 239.0926 47.8 2 239.1289_73.2 1747606.1 1412871 2323541.5 2107986.6 1385217.5 3521034 2681765.3 4167000.1 4143938.8 5820269 2684776.8 1234609.5 1255462.5 920698.6 2127095.3 1324343.2 3119648.1 2474323.3 4392651.4 2646021.9 3623780.5 3342276.7 2044515.4 2778621.1 1854429.1 2836586.9 2664347.9 3800567.5 3948759.5 3626394.6 1873871.4 3451500.2 3895005.2 3683827.4 1813398.7 2801054.4 1924283.5 2082466.8 1512184.5 2901808.2 3894421 3475676.1 2399249.1 3359050.7 5961464.8 5007348.3 1599896.2 1837977.4 2884641.4 2910102.8 1949056.5 1680061.6 9208372.2 2531094.7 3362495 1990940.6 2243736.6 2014905.8 3301652.8 1770442 1482597.5 2914676 1608992.7 3593563.7 1867592.9 3612750.7 1924900 2753563.3 3449983.9 4598805.9 4309263.7 2514704.8 2507222.9 1966471.6 2749027.8 2605784.6 2128395.9 2958382.7 2175031 2832048.9 3687123.8 2767810.1 2821304.9 1953219.8 3921106.1 2340689 3777720.9 2203136.7 2985568.7 4116408.6 2774137.9 3676882.2 2441665.2 2290406.9 2039250 1948699.8 4467284.9 2458929.4 2541499.1 2390108.6 1576129.5 2215373.3 2938731.7 3426705.5 3981538.8 4028096.6 4304245.5 1747175.7 3266386.4 3088848 1974269.1 2550885.7 2648584 1873520.8 3317696.7 2047334.8 4674240.2 2341593.8 2652958.3 4382678.9 3227577.2 3471078.2 1912195.6 2478301.1 2879047.5 3652947.5 1784734.6 1551759.5 3153334.2 2236963.2 828300.3 6058424.7 3114337.5 1890867.6 539541.5 5345541.6 3231511.8 1230174.8 3660145.6 3481651 2434901.3 2238241.3 4331204.2 3225562.9 2932466.4 2944063.3 3439249.2 3400441.5 2086915.6 1818999.8 2711794.7 2076505.6 2759190.3 1829879.2 6925846.3 2015107 1746347.2 2144467.1 1573916 2390638.9 2412972.2 2258401.6 1983301.1 3513292.3 4546865.4 2289356.1 4845087.2 4547704 3007849.2 1725726.7 2705211.4 1765407.8 2063340.8 2815049.4 2536388.8 2112908.7 2285059.7 1790199.5 3095495 2192031.3 2905208.5 2029006.8 2774135.7 2594809 5496783.3 1902402.3 5263601.9 1749727.8 3022488.9 2160053.8 1920541.4 1958734.4 4173431.3 4063598.7 4601809.5 2305764.9 4024775.5 2871441.1 2137451.4 1719551.8 2493558.6 1743956.7 2713415.4 2655022.7 3470332.5 2883590.6 3381623 2741139.9 4165213.7 2824576.9 3167723.2 1932045.5 5589521.2 1744230.4 2177157.7 2736469.7 4350392.1 3906514.8 1934956.3 3371796.2 2286769.2 3878986.3 2655917.9 2614959.1 3543775.5 2445912.4 5834062.7 2303368.6 1257526.4 4873816.8 3703893.8 5454028.9 1879066.8 1296422.4 1018945.6 2230813.6 4630347.6 2382989.7 2216212.5 2536935.8 1906459.4 1447595.1 2888080.2 2643013.9 2451265.8 1490234.5 1428537.3 239.1289_73.2 C01784 Benzamidine;Benzenecarboxamidine 2M-H Unique NA 239.1289 73.2 4 239.129_174 421882.1 467857.9 363663.4 458838.7 581778 427598.7 390836 426641 458669.2 494991 425513.4 423358.1 353237.3 498792.2 424693.2 315177.5 497490 367872.6 437803.3 424003.1 420956.8 435662.6 263767.3 162277.9 580270.6 382536.5 423667.9 490501.2 404682.2 539993.6 468252.7 463353.9 462613.1 402258.9 446108.4 588536.3 638172.9 620232.6 401592.7 467026.5 384122.3 314670.5 664062 557916.5 223610 503001.4 361601.6 320567.3 277977.3 253039.8 262833.6 383653.7 454316.2 304928.9 443013 283145.3 552833.8 518119.4 405616.4 486780.1 557784.7 368762.8 232356 428850.8 358845.1 553214.6 267652.9 342287.8 469063.5 409451.3 495214.2 421528.3 406520.5 517893.9 339609.9 432691.6 277824.8 519982.8 508934.8 570710 445906.2 575480.8 463809.5 608846.1 575751.2 189308.6 568977.2 315304.1 653639.3 497228.1 464726.8 476494.7 432468.5 291283 283516.6 336273.8 494560.7 354054.8 204899.2 366018.4 272454.1 632330.3 274269.6 418422.7 492647.2 514008.6 504956.5 272308.1 324083.5 408596.4 383694.8 357654.4 389962.2 370553.5 499676.5 512232.4 478967.9 407273.4 261212 408111.1 584138.9 454517.8 401928.8 408760.2 287490.9 290041.3 276486.3 802933.9 329164.8 581929.9 394733 417299.3 249731.7 378188.5 514665.1 560360.4 530181.3 355558.9 500404.1 347913.2 438051.1 491210.5 570135.8 513789.6 423710.3 455860 444390.1 569352.3 384687.7 411123.3 466024.1 200666.2 493573.1 613462.9 295034.2 278227.3 423800.3 514700.5 332977.9 366762.8 543720.7 355449.1 399022.2 560461.4 411088 567225.9 507104.5 369188.6 384837.9 473010.6 437041.9 270313.9 501781 556185.9 485138.2 216410 331241.9 494377.3 437156.5 509869.9 171166.8 249725.8 494715.6 604858.6 540575 399313.1 378327.6 462498.5 494807.7 470351 436547.6 290253.4 314410.5 514276.1 555594.5 423591.5 425661.7 649614.8 476127 214931.9 449520.4 436274.6 407495.8 453258.1 527830.8 610213.5 407199.3 460696.8 448933.2 334553.2 396165 396226.7 637261.3 250032.2 413614.7 334466.1 421650.5 619922.1 564382.3 274769.1 642208.6 450219.4 356989.3 547914.7 462174.7 467779.8 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1856101.2 2079258.6 2283886.2 1408191 1544502 1697048.3 18467427.5 1872363.9 2226729.6 2126790 2691142.1 2648471 2136959.6 2153385.5 239.587_35.6 - - - - - 239.587 35.6 4 239.8714_110.2 487931.7 695531.4 684705.8 779593.7 558141.7 635022.7 577658 458282.2 683444.8 448650.1 278551.8 513143.8 475028 568506.1 629397.9 632469.8 416009.9 357359 483085 399274.4 454484.2 288188.4 346920.1 656572.8 607857.7 248664.5 523653.6 519833.4 575036.2 443038.5 613462.3 591848 624076.5 638931.9 473856 632460.7 520705.4 592436.9 389086.4 629517.5 673112.6 658859.2 593449 555182.4 581840.9 554682.5 381568.8 633184.3 543031.1 575722.4 548049.3 602764.1 486000.1 630320.7 273385.7 613712.3 703600.5 695840 547964.2 498150.5 462358 639347.8 446752.8 487283.5 477048.8 683495.4 414818.9 321003.9 573834.7 654228.6 637084.5 579033.2 678955.5 694304.8 509756 485916.6 764565.1 251879.1 689867.3 587657.2 566406.1 491970 489800.9 584619.1 663244 500209 512959.8 215347.6 603233.3 596713.7 585106.2 638909 506421.3 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514180.7 620136.4 643742.8 387538.2 466941.2 376102.6 560261.1 599654.5 411369.7 547125.1 538815.9 642454.8 656868.9 682169.2 652301.4 285885.7 367451.1 489505.1 653128.4 750805.4 617391.9 504476.8 400818.1 368730.7 651615.6 673037.5 579565.3 596290.5 753366.1 491757.4 718038.2 376515.1 459660.1 675844.6 282339.1 614661.8 578588.4 611892.8 416761.2 443496.7 606400.3 239.8714_110.2 - - - - - 239.8714 110.2 4 239.9351_24.8 7544956.4 2362220.8 3616585.6 4044582.6 4321186.1 5635246.9 5042092.9 4666193 5740428.5 5573610.7 4502245.1 6397761.3 4114721.2 5744784.6 7796751.7 4603552.2 5559159.1 7710939.4 7131909.4 7155801 6403296.5 7984406.6 7814252.7 6213609.4 6537287.9 3028663 3299253.8 4994380.3 6270329.3 7685716.9 4423740.3 8279864.5 8694151.5 8076995.1 4475825.4 7857453.9 5951355.7 7034265.4 6028478.1 3915544.2 10098978.4 8177453 10266823.5 3853292 4042004.9 6019363.2 4373180.7 7956173.7 3679905.1 3687732.6 1758092.1 2003874.2 4708458 4507455 5731940.8 7692105.3 6264061.6 4001752 8566443.4 3964007.6 5187026.2 10511170.1 4459268.2 6533665.5 3932274.4 6257623.4 4243937 10594030.9 8477265.6 6254466.9 8996805.8 5623480.6 6477405.2 7076024.2 3384503 5215649.7 5171829.9 3988853.4 4473749.2 6851991.7 6319316.4 5211957.8 4230604.2 5873740.5 5094643.2 6603015 4747725 6743853 6609059.1 4665124.9 6193430.9 7026627.4 3856760.6 10052571.9 5562525 6048503.2 8329148.2 4084721.5 3785189.2 2290952.5 2546064.3 3987871 3819957.8 5042287.9 5261418.9 8412723.4 5338700.6 5170143.6 5517276.3 9115616.6 4821299.2 6286673.8 8466026.5 6909055.2 6878457.8 7193339.2 9043898.9 7078113.8 6150404.4 6048592.1 7258629.1 7416285.5 6469942.6 4032147.3 6626638.3 6263084.9 3279405.9 5759472 6079373.4 6226914.1 6559991.4 5007715.4 5629931.1 5505723.3 5524301.5 3961002.2 7058580.7 1418030.9 5326539.6 7286705.7 7355922.1 5509671.2 6477985.3 8214470.5 5332094.4 8227469.8 3306173.4 5119526.9 2110968.6 1735814.8 2655980.8 3870488.6 4284959 6700820.6 2028128.2 4948673.8 6074403.5 4813790 6092372.7 7064318.1 6100509.2 5058599.9 5197818.8 4238465 7203021.6 5417167 6542739.7 7309838.8 6614140.9 5819884.8 5060853.4 7388606.3 7529293.9 3798224.8 3434524.8 5419685.8 9990770.2 8325768.7 6408040.9 6035855.4 5393215.3 4544641.6 5807832.6 9259695.5 6615772.9 6492388.6 7808050.4 5966501.7 8823700.4 5849062.8 8069748.8 8291853.5 7878199.3 6648945.5 5469117.9 7960785.4 3011241.6 2151215.6 2716677.7 2532406.2 3782635.5 3378619.2 6521993.1 5361364.5 4929513.1 5229380.6 5407870 5194260 9922735.4 8064321.8 6067890 6496585.5 4661775.5 9522741.4 5741150.9 10425442.3 9729302.2 9341797.5 5833113.4 6055674 4877803.7 6465659.4 3701002.2 3672295.1 4646452 5923507.7 6144072.5 6899172.6 4426127.7 6979434.8 6070549.9 4367970.9 7702990.5 6698780.8 1528694.3 6545386.8 5540248.9 6027425.9 5753841.1 5410963.3 8888318.6 7697037.3 4552668.5 3974189.3 3796689.6 3060255.6 6102346.3 239.9351_24.8 - - - - - 239.9351 24.8 4 239.9905_19.1 215253.8 516584.6 139362.7 174648.9 591284.4 322211 231471.8 514805.1 333093.3 684797.5 211208.3 401957.5 412112.4 368795.1 285924.3 438447 417951.3 578672.5 351965.8 440706.2 897486 512530.1 237368.3 449732.9 313238 190876.8 238824.3 367578.6 937619.4 293441.8 521008.1 596451.8 233234.8 533111.3 735798.5 232821.5 343543.7 203001.4 383558.2 506387.5 90830.3 411161.9 279070.7 279522.9 707073.2 335928.1 315987.2 416286.5 219244.7 689424.3 356737.3 0 0 0 391384.4 334451.8 627080.3 329291.5 402732.5 414050.6 509719.8 471447.3 389190.7 394223 517832.6 409910 303041.6 277019.1 490107.4 454988.6 399755 282073.5 344741 302142.2 1381337.4 0 368887.4 482810.7 548731.9 575292.6 666398.7 463089.4 805554.7 192656.4 323640.6 404715.8 313497.3 405615.1 430011.4 276965.5 238518.8 431421 274719.8 218807.1 188476.1 421739.4 316085.8 110287.9 49180.3 0 1579659.8 597855.7 195365.5 360133.7 415529.4 354461.7 414290.8 388608.7 347285.3 506300.1 458910.9 284246.7 725399.5 658404.6 474519.4 486997.5 372113.3 424694.6 348542 301422 350877.9 721863.6 384921.8 222489.3 311751.9 284329.6 384288.9 415241.4 384972.3 426804.3 262188.4 362720.1 391091.7 312620.2 266975.9 352121.6 324671.8 156748.1 376793.6 303232.3 433940.2 430154.3 369154.2 253127.8 501831.3 480988.8 268657.8 0 0 220010.1 164538.3 111637.7 427223.9 258466.5 180616 156707.3 184863.5 517236.3 450874.2 330010.1 332985.8 692569.9 259226.5 242254 400191.8 1042780.7 211365.8 262179 277019.2 188557.3 260695.1 495482.7 468090.7 260146.2 142741.4 609135 510838.6 616632.1 509333.5 551422.9 324346.9 510376.7 271700.1 409957.3 528071.1 483236.3 445521.4 539682.8 704854.5 293517.9 382980.9 599182.9 969280 611243.2 513933.5 489959.8 288322.7 198249.8 258852.6 215938.3 705830.4 145577.8 634425.7 352989.3 306302.4 452362.4 404635.2 394528.1 528356.8 215245.7 313634.1 306403 756938.6 560517.6 405138.8 537103.4 553686.5 849782.8 455695.3 204028 662321.8 480202.8 65768.1 454809.7 512089.5 586657.5 467874.4 414562.4 300571.2 594855.3 979372.7 412574.5 290543.1 249261.2 0 321292.1 357252.7 537059.3 207807.6 643936.2 243642.1 270673.3 414938.4 148441.5 134368.8 309697.7 232413.8 239.9905_19.1 C18999 Fosthietan M-H Unique NA 239.9905 19.1 3 240.02_30.7 8187544.8 2174734.1 3847055.8 3638258.8 21456698.2 7144599.7 10908507.9 7094550.5 8252209.2 10000700.5 2256102.8 8006959 15150856.7 9993054.1 8759044 9016362.7 11281741.7 9607975.2 2038059.3 11781302.1 10906521.9 10283316.4 11760461 3205987.2 14992186.3 2593029.2 2304637.5 5559710.9 12121930.3 2688313.1 11088250.2 10328846.3 1504054.5 6861873.6 7692750.4 2065954.3 1726631.8 9670207.5 5753434.8 10673583.2 10889908.9 7150786.3 8434314.8 17648509.8 18026950.1 14426733.4 20299391.7 15403367.7 2528286.3 2442079.8 5615993.8 2543048.9 927105.1 0 13563756.9 13507862 12869946.6 12714100.4 14076459 11501948.4 11316015.8 2343542.8 15927648.8 13409780.5 13787425.4 11592930.7 13091248.9 12758957 15299020.7 14405992.9 3443671.3 11559553.7 14427852.5 14471822.8 505942.8 0 10924802.9 12361343.9 10351779.8 12589020.8 3823595.9 13544152.1 9994430.9 6155820.6 8452943 8941068.9 9851911.9 8956753.1 6129729.8 6280853.2 6134482.8 430863.6 7699973.9 7711445.4 5554461.3 6411543.9 6529757.7 481227.2 1091885.1 393376.3 3225440.7 1602713 831376.8 6788632.3 14940786 13251111.5 14660524.2 15353106.1 11084596.9 17821435.7 11281292.8 12952135.8 11681481.8 14328599 4329871.8 12534635.8 1948061.4 3009754.2 10396128 9977380.6 6091497 1393125.3 7750677.5 4500394.3 8741073.5 7003516.8 3461063.6 9136976.7 6078788 10640511.8 6972932 5446781.6 8919330.4 6080252.5 7387499.9 0 5854169.4 5250492.7 6873007.6 10943938.8 6634535.4 7661536.6 9595033.1 7804806.5 6352474.4 2702570.7 7136296.9 5310154.9 2148684.8 7447215.9 9048114.1 3525650.6 3661527 0 6315596.8 5309822.8 4323943.5 3643840.8 6595722.8 10260512 7013189 6786040.4 0 4116020 0 17898983.6 5782898.3 6945438.1 4115969.5 7839071.2 8441306.9 7624845.9 9335326.3 7585781.9 7791043.7 1580068 5364262.3 10042064.3 8616282.3 12773366.8 7468216.4 7276991.6 5456791.9 14478887.5 8534916.9 10831731.2 10363896.1 8483769.1 18805192.5 9517385.2 9048690 10758765.2 9612726.4 7916441.9 4254740.4 8774685.4 7506099.7 9296220.8 7027303.6 3401282.2 4248458.5 2017457.4 15964364.3 4098911.7 10873298.4 12877281.6 11309623 11519647.4 8631983.9 3559729.7 10717576.3 10330397.3 12960906.8 14873212.2 13581720.1 14038256.9 6842902.1 13057341.9 4747030.4 10549591.5 12389789.4 11790340.4 9437216.1 6989462.8 12051178.5 10099987.9 5246373.8 10351557.7 4944423 8605928.3 11179879.2 8061600.1 3870340.2 6426734.5 0 5413074.7 4905719.6 6749724.4 1117607.5 3358658.3 7823704.9 5220491 5016001.5 6389180.1 5156987.8 5305403.8 6005852 240.02_30.7 C01075 N-Sulfo-D-glucosamine M-H2O-H Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 240.02 30.7 4 240.0433_35.6 1475861 0 0 0 1351309.9 1506357.9 1540520.6 1409788.9 1600256.8 2928523.2 1639057.8 1198199.7 1368220.7 1784243.1 1372548.6 1688161.8 1371406.1 1442505 2138111.1 1546199.5 1476285.8 1678038.1 1521268.5 1371945.3 1493135.2 0 8451998 1794462.9 1365038.7 1709873.2 1740499 1979953 2418997.9 1699119.4 3027175.5 1634087.1 1465556 1234676.8 1445189.2 1791562.6 1452812.5 1242288.7 1356545.4 1172945.7 3205243.3 1851202.2 1344354 1398583.8 1604331.9 1094601.5 998577.8 0 0 0 2455419.3 3668813.9 998467.7 999342.9 1104810.2 1090413.8 2473709.4 3684397.7 1526426.9 1374375.6 1439595.2 1664636.8 1778626.7 424603.7 755890.5 1060676.8 4186952.8 1149189.9 1434047.3 1041890.3 0 0 1784420.4 839342.2 2198287.4 672720.8 2302500.2 1113392.6 2919140.7 853638.9 1524643.9 2027506.3 2664378.2 1457078.4 1256097.8 993515.3 2293311.1 3152015.8 2842279.6 808183.2 1846414 1723197.3 1651846.6 0 0 0 0 0 0 1021377.2 832464.6 325447.1 2451908.8 1454357.4 432514.4 1026051.8 2258148.3 1543603.6 2527476.5 2159902.5 1031979 1746487.2 2031686.8 2479648.9 925758 1261237 1216056.6 2460487.7 1810218 0 1661496.3 604982.1 3855792.5 1391301.4 1074151.6 1301326.3 1350184 1948944.3 4409571.1 3711041.6 1941120 1375346 2305527.7 0 389560.7 655605.8 2335659.6 3451408.1 829070.2 2514525.1 3164491.4 760880.9 701144.2 2388178 0 3559566.2 983814.8 1223669.6 2178947.3 1443715.8 1941195.7 825315.8 187894.4 1680010.8 1699257.9 548420.5 2795198.4 3192374.5 2551014.3 1302219.2 3600123.3 4027980.9 1109955.2 1378933.4 707230.1 386611.6 1168196.6 1251726.7 2068979.5 693656.5 1029997 1048699.8 3715880.5 392284.1 3180998.6 3340674.5 642413.2 3006258 795018.4 879852.6 1709053.5 2413102.9 1223095.3 1854844.9 1963796.7 944702.8 2152846.4 1513063.7 2854227.1 2791412.3 1431992.7 3142601.9 1550299.2 1599552.1 0 0 0 0 1962376.6 2640201.4 1887541.2 1342983.1 1231213 1326499.1 1542030.2 2162752.4 1694580.2 1344704.9 2850653.4 3111224.1 1428871.4 599589.1 2742835.6 651962 1752966.9 2063694.4 1237237.5 1299905.5 0 0 3021504 1870620.1 1915451.7 1129732.8 1432051.5 742488.7 1074057.3 1487297.6 1890980.6 1408274.7 0 488864.8 2139845.1 1982596.7 1465495.6 1652571.5 1938995.4 6481491.4 866681.9 1124531.8 1463623.7 627915.1 1972987.3 240.0433_35.6 C02043;C05660;C09961;C10741 Indolelactate;5-Methoxyindoleacetate;5-Methoxyindoleacetic acid;Gentianamine;Swietenidin B M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N;InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N;NA;NA 240.0433 35.6 2;2;2;2 240.0587_37.2 0 0 0 0 62513.6 420915 211506.8 63780.7 1032054.7 686890.4 0 0 1444066.2 66542.7 632905.4 0 62574 74546.1 842300.1 1782999.3 553407.3 1926252.9 583692 1916359 65163.3 0 0 1169994.1 1686324.6 999346.1 65277.9 981088.2 0 63611 97783.6 887622.1 1566237.5 64822.7 488998.8 325740.7 154008.1 267300.4 1409181.1 62570.9 71320.5 63197.4 95596 0 0 0 67080.1 0 0 0 790161.6 261738.1 182946.2 627509.7 710076.3 0 13511.3 2749074.9 26566.3 829307 23386.3 0 1236805.8 454973.1 16581.9 582282.9 1488615 1985481.9 264175.1 383989.7 0 0 402714.5 0 13193.6 12726.4 25228 26799.4 36334.4 822845 919039.7 780352.4 18527.9 32123.8 780906 350531.8 990218.5 1057608.3 1721320.8 831756.9 0 560016 433521.8 0 0 0 0 36209.9 42858.3 475716.8 490493.1 424225.5 948303 1246787 655317.2 37535.9 1228666.2 78092.1 1692160.3 1101324.7 36442.9 38112 170532.3 0 457752.7 199357.7 892901.1 1979715.9 0 585218.2 1311543.1 606971.6 2371079.4 952732.3 56066.8 685506.4 912277.7 63501 58331.4 1202435.2 1466004.4 1631253 0 52565.8 45152.7 1213699.8 73199.3 37416.7 446521.1 43199.8 246817.2 1309700.4 36424.1 35711.7 40619.2 667083.2 0 0 838110.6 1664548.8 701610.6 496781.7 47445.4 0 1338520 0 1873695.1 1440707.6 0 0 1679564.5 378776.6 0 776791.9 24430.4 687816.5 0 1134432 1229091 0 0 462525.6 1348616.1 541841.2 1050096.5 0 622382.9 136634.1 334406.8 0 0 1243322.6 409030.2 0 0 0 0 1594328.9 1845640.2 0 0 899940.8 1088737.5 2600.5 0 0 0 0 0 1127187.1 0 0 703607.5 1479011.7 0 663264.9 0 631075.9 2760194.9 893061.8 0 339996.7 0 379765 733109.6 0 672001.5 773956.3 0 0 1080594.9 619283.8 706526.5 778530.8 0 212814.9 243191.2 0 1410583.3 849940.9 1878040.3 316600.7 0 0 1221594.3 1062287 837966.5 0 383077.2 0 111735.1 683072.2 1109467.2 240.0587_37.2 C04673;C20562 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine;N-(78-Dihydropterin-6-yl)methyl-4-(beta-D-ribofuranosyl)aniline 5-phosphate M+Na-2H;M-2H Multiple NA;NA 240.0587 37.2 4;4 240.0607_151.5 295424.9 0 0 0 131199.3 270255.5 283674.8 173713.2 175252.1 217815.6 226969.8 188128.9 232926.9 310547.6 229294.1 153631.9 515576.2 230370.4 723898 189870.5 458089.5 442878.6 233764.1 468502.2 661441.2 0 221892.4 767985.7 357338 732516 347155.8 432175.1 344659.9 673474.7 569059.6 1013798.3 594519.9 725361 531914.5 474206.8 470202.4 851197.2 664745.5 686605.8 629264.6 1016180 699262.2 668949.1 232131.7 370951.9 562118.4 0 0 80388.3 215796 245380.4 164321.9 233865.7 210695.4 410901.4 183651.8 359803.2 240095.7 404964.1 410636.3 475241.8 300796.9 379858.3 375527.7 397041.6 487485.8 448187.9 202014.3 272875.7 138117.7 113019.8 631991 306117.4 714311.7 670566.6 893797.1 553438.7 896902.2 794080.2 389349.2 337880.8 507245 508764.2 1029273.8 495647.8 955140.9 504598.5 702224.1 950124.3 655080.2 684123.9 694572.6 163476.4 166783.7 488974.8 325681.6 19759.1 174003.9 314018.4 330357.8 408191.5 415585.7 257002.8 494943.6 350821.9 539190 489408.1 539138 330328.1 555729 552142.2 782214.6 550811.3 477957.4 754134 435195 431547.5 312633.9 14541.6 761241.6 752135.2 684173.2 613331.5 549692.3 582541.9 499320.7 441326.5 666564.1 345441.6 387656.9 910249.6 487739.2 292923.5 1321893.7 361251.9 682876.6 761482.7 519029.9 1049120.9 981056.7 569475.7 285773.8 141496.3 330051.6 104903.8 53990.5 95056.4 315837.1 128128.1 480194.7 402193.3 253773.7 291046.6 214542.9 522075 340765.6 309996.3 274245.7 242577.9 248054 313222.3 516097.2 251014.3 390732.8 384073.3 563819.2 392785.2 269266.7 198248.3 278871.9 275160.9 741301.2 603636 539950.4 552122.4 535832.8 712933.4 642771.2 606797.8 733100.3 705537.4 539488.6 768670.3 589135.2 1203629.4 1211186.1 362734 540231.4 1079252.6 421856.4 487177.2 634944.1 417475.5 738896.2 128358.5 125266.2 153314.8 310381.9 397291.3 269841.7 230151.9 496228.6 347115.3 345794.1 460755.8 222938.6 500961.2 349756.5 308768.5 402497.1 390417.2 454247.1 349352.1 557175.6 267227.3 658728.4 681198.4 163126.8 0 555809.9 1068508.7 665602.4 424016.4 512520.9 807189.6 315536.1 643567.6 615616.4 446318.6 340368.8 648845.2 513475.6 1516461.5 604766.3 418013.9 612682.6 564819.8 452695.4 167026.5 176765.9 326628.2 746211.1 240.0607_151.5 C04673;C20562 1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;Amidino-3-keto-scyllo-inosamine;N-(78-Dihydropterin-6-yl)methyl-4-(beta-D-ribofuranosyl)aniline 5-phosphate M+Na-2H;M-2H Multiple NA;NA 240.0607 151.5 4;4 240.0832_35.6 1479528.6 4118750.6 0 3489233.4 0 0 0 0 1313589.6 0 0 1553429 1261835.5 1177902.4 1341422.2 3034351.6 3176247.1 1304616.6 1956182.3 1195841.8 1154118.6 0 1999715.2 2099304 1271676.8 12106046.8 0 1462462.9 0 1110226.2 1857563 0 0 797030.3 973008.7 1618775 2045053.3 1421312.9 1799095.9 2498974.1 1418362.5 1764870.8 1079653.2 1625446.1 1558458.4 1264219.4 3154828.3 2161510.2 0 3305467.3 0 0 0 0 0 0 873654.9 1716376.8 0 3002544.9 6717845.3 0 488970 0 6463141.9 1412304.1 1297470.3 959166.7 4020728 0 0 3130662.7 1205176.9 1304944.2 0 0 737998.6 1096430.6 0 0 0 0 0 0 3714315.5 1074147.1 1780720.1 2513934.2 0 0 1157130.4 0 1225502.1 1204561.2 0 0 0 0 0 3629548.9 11593050.9 2806083.7 0 0 1165571.5 1777734.5 0 0 1781092.4 1518687.8 1460665.8 0 0 0 1297789.6 0 3946485.5 0 2753599 1643157.1 1981247.2 0 1062311.8 0 1052508.6 2566911.9 0 1082504 1237693.5 1673524.4 3854682 1132993.3 965740.8 1275899.4 3694335.2 1349775.2 0 0 1020703.6 1291612.3 1616462.7 0 0 1323679.3 1801779.1 1302908.7 3931740.2 0 0 3509138 2291397 1680294 835683.6 647889 983924.7 4761643.8 914475.1 0 0 1879703.9 1073859.1 1129336.6 2585793.1 1417830 1342086.1 2190325.1 1065844.4 1862285 1643987.7 1005640.7 990779.3 0 1111068.4 4854470 6501064.9 1255198.4 2556246.4 1344433.3 1127833 1361857.1 2029027.8 1055984.8 756148.4 2662681 2370026.8 1192985.8 1197770.7 994277.7 1711904.4 4653525.1 1392385.6 749433 1202666.6 1414621.8 303739 3778652.3 6528553.7 2042628.1 9166991.8 0 3188855.3 0 0 0 2085211.1 1586800.7 1674989.9 8175491 1281437.7 2227182.6 1575796 1643164.3 1433206.1 1600641.2 1901224 817502.7 1595399.5 1564970.4 0 2453878.2 1042873.8 1014774.1 0 0 0 1705373.9 1853777.4 1869942.9 814644.6 991568 1418894.4 1106855.2 0 0 0 893733.9 797683.4 1630813 1581543.9 9063652.5 1203744.1 951570.1 993387.6 6254688.3 2895401.4 5505442.3 915863.1 240.0832_35.6 C00864;C17225 Pantothenate;Pantothenic acid;(R)-Pantothenate;Tetrahomomethionine M+Na-2H;M+Cl Multiple InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;NA 240.0832 35.6 4;4 240.0957_47.7 2619722 2890587.2 2405466.2 2650535.3 295752.2 1929247.3 182822.9 424888.6 280086.7 2293900.7 4488178.1 554957.9 2153828.6 5430621.5 2629329.2 567219 3730028.8 0 1801916.6 1099383.1 1691047.3 4710387.6 373475.3 135886.1 1276914.9 2431168.8 3493959.1 934476 6399670.4 4501252.7 4368710.6 512500.1 309396.6 1472590.4 8763778.7 0 0 133886.7 1219220.9 2526661 140769.4 554118.9 2391349.3 810200.7 2045382.8 2233677.5 824859.1 1085514 2364139.1 2264734 1370915.6 1472393.8 2490597.1 2516714.9 3016331.3 5778403 547970 532139.2 3549377.8 492149.8 185467.7 380107.3 6361359.8 3018205.7 212896.7 660648.2 4927219.7 540479.9 4332265.5 3396828.8 264277.8 0 751913.2 3915385.1 2039347.8 2214713.2 111232.8 1039844.8 205741.7 5162218.5 866725.2 5755939.8 6878770.2 1160917.8 468629.5 4030407.2 704602.5 4625111.9 350485.3 1950382.5 0 0 0 2785666.3 1208210.5 146742 539937.3 1829224.4 1661381.1 1038727.2 1358259.9 2569282.6 2274707.7 3314629.9 4832294.3 3612201.4 2947666.1 0 0 966827 5114411.7 873588.2 4034602 305660.3 766524.8 1326721.9 3280295.3 1182665.5 0 1101476.6 0 1525064.6 612057.6 2496830.6 6578219 3324329.3 208441.6 625476.3 325985.9 796483.5 0 194298.6 2064833.1 802055.6 0 0 2291691.8 0 1066297.4 0 828973.1 2562369.4 0 1298942.3 1059532.4 6331253.9 4901508.5 5084600 2949165.7 1309954.7 2083165.6 1592471 7616774.4 4062278.2 2008509.1 0 548189.9 0 0 777030 631958.2 0 0 0 7027931.3 675353.7 590373.3 848041.3 718784.7 801431.8 0 3568404.1 682636.4 2726318 1355620.1 2051650.3 233240.3 1088774.2 3759299.8 997108.4 905004.8 307536.3 532996.6 1760688.2 1549814.9 1954533.1 1724089.4 3818910.7 3433695 0 858819.1 1373587.3 7830962.5 1832921.3 1554219.1 812319.1 3264801.7 3066689.1 1262169.1 1178325.2 1821121.3 1793376 3228354.6 0 3949042.1 2980558 0 1142825.9 504873.2 777791.2 140406 0 7282136 0 796351.1 4165660.1 593230.9 151053.5 7150016 3676556.8 1891117.5 0 2013624.6 2073480 396124.7 158888 1087746.8 691999.8 172892.5 4127112.1 991407.9 3887980 6379722.5 0 0 3000922 4174088.7 276164.2 792801.5 865179.5 225073.6 0 1771665.4 1542341 1484951 952166.2 1924820.9 240.0957_47.7 C20286 2-Hydroxyamino-1-methyl-6-phenylimidazo45-bpyridine;2-Hydroxyamino-PhIP M_[-0] Unique NA 240.0957 47.7 2 240.1322_93.5 86956 75082.3 192790.2 190846.6 108583.6 337275.9 160493.2 437068 559507.6 518223 208879.9 233503.4 149630.5 56089.1 201733.9 95732.3 303226.5 214515.1 322762 295240.8 344304.3 201121.2 159561.1 203813.9 191852.2 233546.4 210480.8 229063.1 172467.9 245633.7 100573.8 431858 458402.2 377098.7 337731.9 406601.6 220339.6 203359 143827.6 254699.4 406382.7 288200.3 263454.3 330186.5 537869.3 451070.6 164860.8 142994.2 198569.4 196029.2 117436.8 111668.3 232229.8 223310.5 314703.4 118669.3 163962.3 176075.3 366866.8 244279.4 159239.4 274681.8 80189.9 327831.3 109788.1 440215.3 141860.6 299799.1 400251.1 613259.1 577326.5 221929.8 237666.7 129935.3 220989.2 213758.6 200461.8 219757 143597.9 214099.1 444097.6 229154.7 258830.6 108823.3 397116.9 197887.7 356220.1 175877.8 292093 532300.3 228376.7 473570.3 187523.6 185498 155994.6 105787.5 463069.3 187167.4 209906.6 106821.8 53794.3 152925.2 205073.8 273399.2 351152.3 343256.6 480972.6 41707.7 252351 272234.4 217971.1 160338.3 224707.6 142739.2 382270.8 108423.3 409790.3 288951.8 89738.2 395483.4 278702.6 322972.4 157895.9 174334.7 199017.8 370680 222031.1 88032.3 258775.9 201807.6 30154.7 614757.4 227216.7 174865.1 0 577823.6 373560.4 0 416284.1 309656.1 250069 142629.2 409187.7 311475 298009 326176.8 203789.4 218083.9 117462.3 123609.1 216604.1 196550.7 233531.6 172158.8 926520.8 188303.9 171014.2 193801.3 169232.4 209245 241606.6 175363.6 229014.9 303171.4 333539.9 305893.4 491525.4 412101.6 260228.4 202796.4 307006.6 146203.3 178768.6 207652.2 210336.9 233998.8 190178.1 145626.6 258792.9 169586.8 220200.8 179585.5 241116.5 170361.5 470779.9 134813.2 466460.9 192266.5 220877 190699.2 168944.6 177746.8 287386.3 426904.3 407320.6 186600.6 283457.2 269053.9 174117.8 116139.3 179311.7 176925.6 208749.5 211567.2 255832 221303 324419.3 260224.4 473400.2 148562.9 280182.6 240888.2 275969.4 128298.5 178982.4 258531.1 572209 340991.8 116498.3 281604.8 242719.5 318747.8 0 0 200651.9 126856.2 446805.3 221482.8 138463.6 425229.4 321854.5 546006.1 83329.1 129998.2 0 276008.5 453770.1 135127.5 287565.8 247372.8 118768 157049.9 252196.7 181961.4 132763.5 120890.3 595604.6 240.1322_93.5 - - - - - 240.1322 93.5 4 240.1687_100.8 529771 737264.1 773167.7 747440.4 673764.9 1824770.5 1013154.3 734613.9 1439780 3396765.3 1404144.9 912708.1 625015.8 453506.6 966585.3 724558.4 579021.3 1028108.5 1022135.1 1331840.9 2215887.3 2532765.5 904366.8 727414.5 1229285.2 857532 924308.6 910244.5 2405238 1742950.8 760185.1 952935.3 1431780.7 1212437 1006518 1053140.9 1364404.6 1003252 623351.4 1138475.4 272712.9 1409217.8 2571977.2 1281868.1 2036543.5 1159866.7 809560.4 689265.2 749654.5 740081.7 897482.6 971928.1 1054698.3 1056775.4 2890419.6 710862.1 944368 1214722.6 699699.5 501050 1187577.8 1909491.9 522050.8 1699507.3 915846 2430451.4 576478.5 691311.3 1007204.4 1857727.8 1425523.9 2280017 1856843.7 1943686.5 1118819.3 1069249.6 657285 1295170.3 840674.9 1210294.1 1001614.7 781517.3 1037720.3 764831.1 868575.3 431186 1183268.2 582369.2 951916.8 1315523.5 378645.4 860832.7 418952.5 718454.9 937532.5 787670 2878119.2 946132.5 918168 978695.3 743835.1 805264.4 789848.2 660854.2 1553277.2 708250.3 1895130.1 778388.9 2224025 1510104.3 974363 703377.6 1772806.8 785918.4 2058266.5 1009620.4 2564867.7 905560.7 976165.5 1369795.4 24869.8 1999222.8 974472.4 818316.4 1244151.4 1554419.6 1781274.7 633736 698429.1 825777.8 478469.3 2648290.3 1457563 1106654.8 808525.9 1120835.7 965972.3 0 907197.2 1349105 1087953.1 2141451.1 94620 76540.1 2019959.8 1088381.4 937300.8 916327.2 724869.6 809956.9 803808.6 689542.7 806666.3 237733.5 2713952 512024.1 747738.7 659579.1 666441.4 1117398.7 1050975.7 1116721.5 851644 1708545.9 1304337.8 2884888.3 1954779.9 1464145.3 944954.9 653261.8 885308.4 1446904.8 533832.9 780318.4 692983.4 708264.9 1410916.4 568701.6 2964574.1 959191.1 1666575.6 753322.4 951231.8 1569993.8 1165798.9 1080720.3 1461202.9 1282484.6 750489 990035.7 430842.7 837712 2039932.8 1714052.7 2016020.8 617106.2 1117723.1 1098484.7 779155.5 905483.5 909988.6 942173.1 1663197.6 1370194.7 1001784.9 1321309.7 1041564.3 806400.5 1119543 1021847.4 973222.5 1154549.5 1524717.6 877910.2 1106297.4 714457.4 4467224.5 1238195.8 761162.7 1472614.9 1768319.6 1183393.3 863711.4 830918.7 1444221.4 1479902.3 1307753.2 680053.3 966831.8 406675.3 1815743.1 563984 913339.6 1216572.2 0 1083227.8 327377.5 1263331.4 1385350.1 1222191.1 363199.5 1555545.1 869520.4 884767.4 881087 935472.2 666206.3 240.1687_100.8 C19892 4-Apo-betapsi-caroten-4-al;beta-Apo-4-carotenal M-2H Unique NA 240.1687 100.8 4 240.205_220.5 1087062.2 1356972.8 1337277.8 1307736.2 2039301.5 1648346.8 667455.3 797637.2 1342418.5 3751388.4 2471494.3 1203213.2 1407863.7 1131473.9 1498216.8 1008036.5 1075610.7 1887439.8 2198434.8 3004630.4 7787666.6 1676815.3 586902 936869.4 1984449.3 1176858.7 1118701.3 1769193.5 1754432.2 2284415.7 1356748.9 1123926.4 2685178.8 1619906.7 816084.3 1591956 1577347.1 1676057.3 606479.3 2048188.8 533506.3 1003985.6 3187038 1657361 1722629.4 906063 1600822.7 850786.1 866843.1 868198.8 776479.9 800943.1 1814087.2 1682904.3 1689455.2 855989.6 2506162.7 1962689.4 879963.7 1537759.2 2844483.7 2645955.8 716622.7 4337531.2 2470439.9 1659567.9 812396.9 673150.4 1918837.6 2054961 3085248.9 2160515.4 858384.5 1507851.3 942410.8 1031793.9 632440.5 947058.8 1318768.9 3959063.3 1209661.6 2168534 2592143.6 954402.4 855345.3 521083.2 1333017.3 625259.6 1546706.9 1153154 723856.5 886690.2 1112189.4 795456.6 1526403.4 979608 6532291.7 1214005.5 1225676.3 703519 632359.5 1262194.8 1107222.2 589675.5 4368462 734586.3 2150652.3 1487787.6 3308103.4 2714498.8 745415.4 980260.5 2201898 780793 3041078.6 965769.8 3923370.7 845080.7 4395137.7 1443405.5 365135 1795716.3 1886337.4 1583837 2624738.3 2901863.7 870301.3 1127191.9 1055490.8 992569.7 648498.2 4191069.3 2495079.7 1765807.4 1550255.4 1375787.6 1182679.5 412977.9 1388835.8 2073632.5 594806.5 2326003.3 448464.2 261993.3 1110460 1827786.1 1188159.9 1191469.3 706672.5 661209.7 1146413.3 855623.5 438593.9 217465.7 2289916 1172996 1837876.5 1214792.9 1178233.3 3418103.7 822424.9 1000192.8 999831.3 4058552.8 1630307.4 2493500.3 2950594.9 3280437.1 1807899.7 1236643.1 1841741.2 266149.4 348259.2 1134412.2 918284.2 1286332.3 4009813.8 901956.5 3628424.4 1663235.5 2993077.5 585461.1 1094652.1 1729743.4 2285122 1544283.4 1137068.3 496336.1 728678.2 2634671.7 521989 1421485.9 1543350.9 3075117.2 2719167.3 1020490 1438243.2 774595.4 620107.4 1234545.8 1030533 1011570.7 2070949.5 3187178.5 1020307.1 1134167 2189856.4 1193093.6 96781.1 1828466 1405874.1 1993208.1 3190128.9 1436657 1854237.3 909905.6 4884488.5 875451.4 1616251.4 1994942.1 2256348.6 1684140.1 859096 659372.7 2446913.3 1457593.6 1071673.8 651688.8 3164327 911116.5 2193114.3 1249812.7 1435807.1 2772175 0 1630311.3 4579.4 1942861.6 2098588.7 2434525.7 326310.4 3965675.8 391949.2 778753.7 772145.7 208943.4 676067.3 240.205_220.5 C17676 Cryptomeridiol;Proximadiol M_[-0] Unique NA 240.205 220.5 2 240.7932_29.3 0 4911474.4 2650560 2246549.5 0 417485 0 1651089.2 2163311.2 0 0 0 0 0 0 0 3021486.9 1977740.9 0 0 0 595451 0 0 0 2225115.1 2342265.3 2298328.1 0 0 0 2670334.7 823045.9 0 0 0 2057111.7 0 0 0 0 0 2152899.2 0 0 0 0 0 3202302 3346763.9 3536369.2 1972011.2 3342983.8 1208031.1 0 0 1317445.7 0 4762549.7 0 1196100.8 3819738.3 0 0 0 0 811566.1 0 0 0 0 2821314 0 0 1202458.3 4301259.1 2664107.9 0 0 0 0 0 0 4447223 0 0 519544.7 0 0 1082843.9 0 0 1998294.7 0 0 0 927333 2038802.6 1841704.1 2298634.2 2950200.2 1566430.6 1846605.8 0 0 0 0 362883.8 0 0 0 0 0 0 0 0 0 1178460.7 1174015.4 2138955.4 0 0 0 2037305.3 0 0 0 0 1395706.8 0 0 0 2737636.6 0 1494944.9 0 0 0 0 0 0 0 0 1941408.3 4782373.9 0 2127323 1927858.8 4155054.2 3388275.6 2574749.1 3738389.1 1623090.7 0 0 1683874.3 1248584.1 665730.3 1051380.9 0 3776047 0 347217.5 0 0 0 2554883.4 0 0 0 0 0 0 2568981.3 3366103.2 0 3112875.2 0 592884.3 654679.1 0 0 0 1023729.1 5308075.6 1746547.3 2414542 552169.7 0 0 3204641.8 0 1836844.9 0 2841696.6 0 2221409.8 2452405 4164226.7 3124377.3 1623642.2 1757676.7 0 0 0 0 0 0 0 0 0 0 2755094 0 0 0 0 0 0 0 0 0 1105560.9 1114934.5 0 0 931929.5 0 0 0 0 1349169.9 0 0 0 0 0 0 0 0 0 0 0 2765184.5 3088408.7 4866155.2 0 240.7932_29.3 - - - - - 240.7932 29.3 4 240.8709_109.8 2811089.2 2530515.8 3000437.5 2187521.8 1951170.2 2479450.9 2628149.8 1675841.8 1917515.3 2154284.2 1640319 2558746.1 2213065.1 2273508.9 2159692.8 1920654 959982.5 1951653.8 1382490.9 2224823.7 1780614.1 1667088.5 1683687.1 1259140.7 2136779.8 1593875.6 1856598.3 847715.2 1945262.6 1294689.2 1041268.1 1420289.7 1223125.2 1499248.7 1365045.3 1101023.9 1668372.2 1477874.9 1409116 1814117.2 2010009.1 1866044 1509338.9 1705263.2 1590457.1 1830200.8 1485120.7 1588833.4 1892789.5 1977759 2272074.9 1671392.7 1916106.9 2266422.5 1962040.3 2658913 2591844.4 2353041.7 1967762.2 1986970.9 1942544.3 1886452 1964040.8 1895988.4 1906481.6 2069399.5 1668798.1 2197524.8 2002458.8 2021997.8 1252053.7 1583950.4 2096300.8 2104607.9 386583.1 1593528.2 1998742.7 2058321.1 2132526 2051581.7 1055882.2 2011997.4 2118751 2105212.2 984746.9 2060723.9 2157150.3 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3354336.1 5907435.8 3611243.3 3249287.5 5283458.1 6192071.8 6072481.7 6158284.7 6135256 3864469.4 7044157.8 7082846.4 5695158.3 7301025.4 7272327.5 6749057.6 7057965.1 6673209.3 3846550.6 4066396.4 4191184.4 2537109.6 2070858.9 2590667.1 5747722.7 4086737.9 4423503 6104639.3 4069980.5 5829194.3 5908691.8 4168646.2 5782745.1 2433402.1 5949810.9 2091124.5 4261705.9 6121575.8 4811353.5 4264421.7 3984861.8 4657243.8 5979481.2 4236679.6 2269552.4 3959996.3 6926830.4 6272814.6 6858429.3 6384661.3 4766190.9 4299351.8 4607459.7 5502671.9 7036770.1 6969539.1 6876082 6913486 6580837.7 7191065.1 5309932.4 7042987.4 6996024.4 4816358.5 7173299.9 6828932.8 7064761.7 3485389.5 3617458.8 4627562.9 2138994.4 2826443.5 2862157.5 5136962.4 5627992.7 5715387.5 5696859.8 6030576.4 6003370 5446962.3 5722025.8 5786808.9 5883993.8 4022217.3 3961731.2 2505143.9 6249736.6 415003 6144672.8 4081863.1 6429812 5972128.5 6387569.8 2430115.2 4379951.7 6642026.2 7270896.9 6517492.6 6432076.2 6515222.7 4242345.9 6568410.9 4332080.2 6385746.1 2423044.3 4966675.7 6517218.9 5761970 6890452.2 6481401.3 6703977.8 7038624 4536702.1 7087005.2 6624587.1 4063134.9 3102629.6 3193667.6 4357797.8 3859517.2 1790355.1 865638.9 5330564.9 6027865.7 3345778 5801444.9 5940349.9 5822974.7 5829018.8 5557399.3 5687747.2 5782682.7 5901331.6 5903406.4 3721530.9 4165513.5 6154250.9 6106759.9 5764687.4 5967405.8 6112407.3 6162604.5 6180824.2 2072513.4 937441 3954939.2 6104707.8 6044275.2 6409588.9 4203237 4091424.4 6232323.9 6940868.3 6739770.4 6586310.5 6871791.8 6578677.8 6600633.4 6593521.2 4217622.8 6871618.2 4754208.5 6647636.1 7029787.8 6854532.5 7002727.3 1938925.2 2715685.1 5516181.6 3616781.1 2129190.6 822027.6 5333503.5 5176510.9 5067581.7 5070937.3 4885482.8 5601391.7 3785023.2 5694923.1 5600852.8 5652501.9 4373933 5811040 6082630.8 5777241.1 5937481.8 5886269 6388412.8 6235797.3 6227828 5877769.1 1647291.1 2628323.9 6026313 6168459.7 5991835.3 6287366.7 6565562.5 6407487 6169935.4 6551870.2 6695663.8 6862998.9 5234137.6 6827647.6 6799726.6 6367382.1 6324914.4 6818890.3 6552052.8 6694981 6806271.9 1066911.2 1205097.7 5691457.1 7427067.6 240.9455_121 - - - - - 240.9455 121 4 240.9753_23.3 2148871.9 6187076 2614982.5 2398765 0 1549328.3 0 1826291.3 0 3429956.4 714336.4 1941599.9 1626140 4560607.9 37260.4 0 1839752.6 3089989.1 2031999.1 377822 2349390.5 1376244 0 1322733.9 0 3572324.7 2477581.9 17380.3 3589483.8 735744.3 2124086.2 1723292.2 5821231.7 816695.1 4492354.8 4591029.4 920161.2 62603.7 0 1152943.5 0 1854973.6 0 0 630709.1 56971.5 0 252426.3 5004069.5 3836985.5 5988631.5 9029104.9 2309696.5 3330712.1 1701984.4 779920.3 852117.1 691916.1 991136.6 909056.5 1062078.8 928617.1 651614.7 1128897.5 811283.4 737805.1 662310.5 903387 2016403.1 1221692.2 1109769.2 2124276.2 1109258 667602.3 4217254.7 5476939.1 1305022.4 999767.3 1475650.3 716753.9 1572093.4 1243969 1017382.1 676961.5 731931.9 662869.6 898426.5 929292.4 788084.6 1030910.6 756612.6 945389.3 591470.5 642857.5 665879 1378050.4 1557467.9 3087373.8 5288755.1 7693318.8 6498695.3 3862082.4 2987900.8 772816.8 642022 2369565.8 1285170.9 426832.1 591689.5 3630834 1466011.4 4076777.4 334651.5 1113577.6 416360.2 741319.6 1299651.3 1022062.7 308894.4 730714.4 580292.1 1241755.2 1035335.4 2960139.2 483913.2 298974.2 458110.9 635264.1 276512.3 4575306 518674 4601738.1 588201.3 5636718.7 122674.2 3676849.1 386435.7 308533.3 485275.6 753788.2 673489.8 638228.8 959595.3 394586.9 873062.8 565876.3 4190244.3 4157564.5 6845236.3 6575466.3 3594190.6 4453557 787024.4 662647.3 273599.3 242277.7 391234.7 1270921.7 1493466.9 971279.3 805171.4 1188787.1 1042809.7 642933.2 569865.1 808161.7 520034.6 426929 821295.6 266078.7 309317.8 751426 478368 3042838.5 3965053.4 892329.8 736183.4 781239.3 825953.5 722119.3 808094 1188058.4 322856.5 650416 5543407.7 1261014 3296833.3 852677.4 1302468.7 382897.5 1475424.1 599448.5 955670.8 6493465.1 2619962.8 1080573.1 5731468.3 5394122.9 5699806.1 4107170.5 1615956.9 1847667.2 854271.6 267324.6 8043424.6 393119.2 1771208.8 629234.7 790295.6 4626395.2 572367.5 500739.2 913205.5 730201.1 670712.6 457064 458852.9 1144158.4 891884.8 8487949.1 659618.4 903477.3 1576912.8 1491168.3 1072676.3 3622742.4 631805.5 451888.5 1999494.4 892497.7 1295733.1 1349463.7 594237.4 2748108.5 1295061.9 904564.6 893763.8 5004523.2 4461348.4 342646.8 681258.5 339707.8 554063.3 2494923.8 2453723.2 4784281.4 671572.3 240.9753_23.3 C00075 UTP;Uridine 5-triphosphate;Uridine triphosphate M-2H Unique InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N 240.9753 23.3 4 240.9788_31.3 1343455.9 0 2982435.8 2042198.5 0 5865383.2 3624575.1 0 0 3515684.7 0 4163095.2 0 2281449.8 0 0 3891135.4 6910191 4675010.2 0 0 0 15183390.6 0 2649512.5 2615393.1 3220714.3 3489267.2 0 0 3548602.7 12321050.1 4593123 0 3349300 3817739.2 0 0 4236102.2 3377971.5 0 5888372.6 6998348.6 0 6810121.1 2939769.1 2401172.1 2318729.6 2456587.6 2211291 2236167 0 3199717.8 4654425 0 8034368.8 4082061.6 2623589.8 0 0 0 0 4836058.5 0 0 0 643119.6 0 0 0 0 0 2501094.4 4118993 4109075.5 3792091 0 3909303.1 2318512.1 0 2283841.6 0 10600894.2 0 0 3158432.5 0 0 0 0 0 3572229.1 0 4785952.8 0 1866360.6 0 6850803 3763912.4 4600319.1 0 3478918 3750417.9 8221100 9092689.4 0 0 0 0 3043458.1 0 3445413.8 0 0 0 0 4081293.4 0 0 1422646.4 7779309 0 0 2621951.8 0 5712694.3 1459756.1 0 0 2830817 4351050.9 4025178.8 0 5405418.6 0 3580719.6 1803881.3 80160.8 510880.6 0 9146163 0 7602893.1 0 0 2388728.3 3641948.4 3764695.1 0 2631075.3 1828358.3 2604580.3 9861961.4 0 0 0 0 0 5232927.5 0 0 0 1189911 0 11508757.1 0 0 0 1508756.4 0 0 3168312.9 0 2193851.5 2385662 0 2677953.2 0 0 2768071.3 6096984.6 0 0 0 3692354 0 2153322.2 0 0 0 7467713.7 0 1938729.4 4923709.4 2225872 8502847.9 4925266.2 4775789.4 4579864.2 0 1669358.5 2259058.4 0 0 9682384.1 0 1418371.7 5170658.4 4518364.8 4940535 0 0 0 4636638.6 6488076.9 0 7118416.6 10071219.9 0 10530397.2 0 1898880.7 4001624.7 3532049.9 0 3499954 0 0 2644631.9 3205166.6 9275816.2 1776653.9 0 3151079 1014774.2 0 0 5356711.2 4859037 0 1613203.7 0 0 1789374.7 2473592.4 2382464.1 770958.6 240.9788_31.3 C00075 UTP;Uridine 5-triphosphate;Uridine triphosphate M-2H Unique InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N 240.9788 31.3 4 241.0178_41.4 1953225.7 0 4846548.6 4445513.7 0 0 0 0 468405.1 0 0 0 0 0 0 0 0 5286780.3 0 0 0 0 7183754.8 0 0 2808733.4 0 0 0 8839221.7 0 0 0 0 4337367.5 0 0 0 0 3728940.1 409723.1 0 0 0 0 0 0 0 0 602375.9 0 0 1260456.6 0 3289783.7 4668634 3375641.4 0 0 0 0 0 0 263524.3 0 0 0 0 0 0 0 0 4884552.9 1421601.7 0 4060523.3 0 0 0 0 7657327.3 0 0 0 0 1799935.9 0 4069163.3 0 0 0 8562637.1 5525996.6 0 0 3688620.2 0 0 0 0 5191209 1296621.9 0 980555.5 0 0 0 3535289.1 4311963.9 0 6160387.4 2461208.9 0 0 3072509.2 3748889.7 1056405.2 8424674.9 7442634.4 8490498.2 0 3166395.5 5465431.7 0 0 0 0 0 0 0 0 0 0 1570227.8 0 0 0 1487863.6 3123103.4 0 11117182.1 1977988.3 0 0 0 4219921.4 722552 1605182.2 0 0 1583825.1 2760004.2 0 0 0 0 0 0 8896659.6 0 0 1972393.8 0 3476046.7 0 4017692.6 0 0 0 0 0 4578597.1 0 1852489.7 2766434.4 0 0 0 1402381.6 2327236.4 6326719.1 0 0 0 1116917.6 0 3249969 6029278.2 3066511.5 12467268.1 1714640.6 0 0 1081467.8 2686890.4 2370792 4236064.2 4408506.5 5849267 0 3638175.7 717745.4 4349436.1 0 0 0 0 0 0 6749112.3 0 0 0 0 0 0 0 0 9005263.6 0 0 7260465.9 0 4573953.3 0 5899961.9 333694.4 0 6733213 3220978 0 0 0 6290817.2 0 0 0 0 0 4080098.5 994873.3 0 0 0 0 1163659.1 1372815.7 241.0178_41.4 - - - - - 241.0178 41.4 4 241.0233_30.2 36133623.7 10723223.6 12127622.7 12147288.6 24082470.8 8726412.4 9637066 7099415.1 8036820.4 10393710.4 11530890.6 10756054.5 10423918.7 10019717.6 9845541.6 9205561.6 10300571.6 7623539.8 10882017.2 11105873.2 10180504.7 9242504.4 12704791.4 12084346.5 11870619 8920427.2 8723343.5 12185254.7 11065055 13856956.8 9010394.8 7370389.1 10737040.9 8634262.7 7493797.3 10410052.6 8256681.9 8776335.7 4092137.9 7647044 19219138.4 7065954.3 9922290.2 23455460.7 20823568 18422629 21584192.1 17339054.2 8461748.6 7441051.1 18570568.2 10128709.2 5190032.8 3957422.3 13402008 12928481.6 13016528.9 14812747.4 18599431.4 16725048.6 11511148.3 18299226.2 21796922.1 11663616.8 9581226.3 17410834.6 17777928.4 21660528.8 24493448.8 18516376.2 12489210.1 9867404.6 20753225.8 15815979.8 2096201.3 1105997.3 12888911.3 15843217.4 14692592.9 12223182.6 18428949.1 14653247.8 10173029.6 12764836.6 8683224.2 9167442.6 9345775.5 9329992.7 10280451.9 7181034.7 6801413.1 16824251.2 3609787.5 8530365 12877358.4 9526636.2 8362042 3078705.2 2689526.2 7367734.6 11554776.1 9664985 8069410.5 8698845.9 11825104.8 13756673.6 16012448.7 15596210.4 13780172.3 12372291.6 14243876.5 11240498.8 8916012.3 10875801.4 25220357.2 18139601.8 17901331.3 14340798.8 7780786.8 9289690.9 10290551.8 13805000.8 7385434.4 10261951.7 11231542.4 10519862.9 6922462.2 7951741.3 10266378.2 9003171.3 12409441.1 15578108.3 8950366.2 8935939.3 13216640.3 4931113.3 4298918.9 12511993.6 5184262.6 23904351.2 7789388.3 5155722.9 10459754.8 7263853.4 6411677.6 2704767 3375010.6 4664027.9 16011826.4 17862232.5 11092767.2 6451171.4 4326181.6 8720778 15221443.8 5767034.9 6220724.2 8029659.4 7229082.9 10723206.8 10270275 7491507.2 12803703.4 6420637.8 7666799.7 14625017.7 14469423.2 14477005.2 6153962.4 10847410.4 12887177.7 8275985.8 7788940.8 8967847.3 4201002.6 15329240.7 22721889.8 9361635.8 6898563.3 16485729.3 17841549.6 12024340.5 8508300.1 11329646.7 9781843.3 13171272 10133209 9116076.3 26585616.3 17669266.6 13163538.4 13538490 16185820.6 8604305.2 8166156 11529357.6 5929108.4 11825396.5 10513255.8 13302191 14573864 11399585 11001645 8342043.9 8915131.5 12254691.4 17181615 8141069.2 13949358.6 27124915.5 13975192.2 11858765.1 15256190.8 10820327.2 13027570.3 17379208.8 6330183.3 3997056 11880342.3 9944429.6 20002330.3 11664367.5 10029593.7 9488749.8 17514294 10530504.3 18214866.9 11225308 8147532.6 10528859.5 4272456.9 6911042.2 7829218.6 7296715.4 0 10528649.5 5571407.8 6232715.1 9896173.8 8741792.7 6426746.7 5175224.8 10266289.1 7206002.9 9908857.6 11924860.8 16049729.8 241.0233_30.2 C04111 3-(Phosphoacetylamido)-L-alanine M-H Unique NA 241.0233 30.2 3 241.0466_33.9 0 0 0 0 2771620 0 514917.3 618263.6 0 0 164512.5 3022992.9 1940926 4519820.2 4732036 2292537.1 1886749.3 0 0 0 0 2693401.7 473038.4 3883618.8 0 0 0 1238479.2 0 0 0 0 64591 691752.7 3398878.1 1350586.4 0 1393625.4 0 0 2060100.9 0 0 3048307.5 524752.4 1182264.1 0 0 0 0 0 0 0 0 0 0 1506720 2006891.8 2583749 830443.5 0 504108.7 1081917.7 801991.8 2709483.7 0 0 2728044.1 0 0 1826090.6 0 0 0 0 0 882116.3 1448280.4 0 0 4487027.3 714165.7 0 1003126.2 2180856.5 1812287.1 0 705323.9 0 817707 905136.9 3599137.9 0 3615052.1 0 6234019.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3437073.7 0 2619162.2 0 1058831.9 0 830111.6 1303307.5 0 0 926734.7 0 0 0 0 0 0 1454363 1674133.6 1008309 0 0 0 0 7141501.3 1292914 0 1047221.9 1222504.9 2196490.8 0 3462114.9 781792.5 2329640.6 1177069.9 0 0 0 0 0 0 1064251.5 1023791.1 0 3838634.2 0 0 0 0 0 0 1224550.3 0 0 0 0 0 1749754.1 0 1908677.4 0 0 0 0 0 0 2739758.1 0 0 0 573187 1263303.8 0 0 0 0 0 1849669.7 0 0 2982786.3 0 0 0 2085382.9 0 0 0 0 0 0 0 493767.1 4376522.7 0 1705675.2 738006.9 0 6038978.8 0 0 0 962961.8 0 2165137.4 0 1443268.7 0 1858497.8 0 0 0 0 0 0 682942.8 802083 675469.6 3281953.7 0 0 2292393.8 0 0 0 1056406 2411526.2 0 0 0 0 0 0 0 0 0 241.0466_33.9 C06855 Bretylium M-H Unique InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N 241.0466 33.9 3 241.0559_31.9 246998.9 3146247.2 4498959.3 2554522.4 3068356.5 4756476 3470717.1 2897119.9 2415604 2841279.9 2052349.9 3748843.6 2908170.3 2462411 1585043 1599068.7 3566997 1900257 2225976.7 3018289.3 2807846.1 1688589.8 2369606.9 2188204 1633354.5 3391160.9 0 2234545.4 2291391.8 1959967.4 3022482 2656680.4 1925001.6 2319859.3 3391941.2 5560749.9 1908047.8 3488906.7 2367883.6 2423202.5 2727193.9 1917192.8 2227548.5 1885571.9 2027358.5 2384273.3 2752500.4 2417308.3 0 3449782 2719649.9 2645986.8 0 0 2276739.3 2382995.7 3064746.8 1956209.6 1204023.2 4698652.7 2886913.1 3653914.4 613222.7 2793629.7 3392129.9 4515811.7 2138707.3 3280574.3 2294611.8 2846603 2564538.6 2856702 1217116.2 1685229.2 0 1188919.2 4591237.9 2966920.5 2158175.1 2478153.3 1704270 2950735.3 2584660.9 2847522.6 1721417 1549714.5 2024115.7 2779989 2222576.4 4115285.3 2416487.6 2010719.9 2863267.9 3161166.2 3368477.4 2605848.4 3018126.2 3427803.1 0 0 2979853.3 0 5664570.1 2805796 1637543 3606462.6 2579925.2 2490360.8 1323565.5 1944533.4 2984479.6 3453471.5 2625308 2472832.8 2062683.1 2848673.2 3388421.4 4098315.9 1919288.8 2913410.2 2907372.8 3065409.6 1653990.3 4513734.2 2739828.4 1470055.4 2813237.7 3582618.9 3352181.3 2708784.9 2531601.3 2581804.2 2115051.5 2391394.8 2716510.2 3669359.2 2208717.2 1228002.3 1926086.4 2256627.5 2370969.2 1776135.9 2494245.6 2303543.3 2383708.4 2749592.7 4004179.5 0 2148522.1 1843276.8 1328400.4 1613295.4 3855454.8 1699851 1377747.5 1572516 3183893.9 1985757.9 3139860.7 1543694.3 1933096.6 3283277.2 3156122.7 2468800.8 3026575.5 2100445.4 2318224 1900546.6 3012497.4 2491964 2700871.2 3288937.5 2450615.3 2357337.4 3762829.8 2610718.5 1983165.9 2090382.9 2148145.2 3319942 2573692.1 3399858.3 3075136.4 4036919.2 1754103 1991640.9 3150366.2 3163426.5 3432825.7 2874151.9 2247934 6199671.2 2097540.9 2191696.6 2949799.8 2173653.3 4288343.4 2284995.5 1945583.9 1150841 0 3465893.8 2882541.1 2751587.5 2010652.8 3610236.9 2905561.2 5080038 3256468 930903.8 3156501.9 3099876.6 2468822.1 3193880.7 2186040.6 4086740.5 1420106.9 2611069.8 2559601.2 2345567.1 3315799.7 4580703.4 0 2027413.4 2620764.1 2244814 1757041.8 2552732.1 935879.9 2161580.4 2638603 2628366.5 1397108.4 2503766.3 0 2907877.7 2412529.9 3012234 1361579.5 3470966.6 3148415.5 2065363 2138061.3 0 2843652.8 3973665.6 1875889.9 241.0559_31.9 C03392;C07409 Dimethylsulfonioacetate;Pyrantel 2M-H;M+Cl Multiple NA;NA 241.0559 31.9 4;4 241.0565_151.3 85433.2 178697.1 184836.4 33986.8 148842.9 148911 136386.8 130037.8 106265.5 155100.9 86516.3 134292.4 114609.8 164172.4 155069 169903 220705.6 229509.7 335092 116888.1 201226.9 169168.8 187471.2 232381.5 279689.6 152206.7 0 371382.6 226843.5 281739.6 190255.4 177649.9 208105.5 286975.6 356884.7 440622.9 270767.5 288264.4 222204.7 181090.9 213617 476984.9 334058.1 317400.4 319640.2 468860.9 320557.3 298635.9 0 160624.8 307921 95389.7 0 0 137978.7 152941.5 121116.8 111309.8 119760.3 171359.7 97710.6 213191.5 136547.3 238893.7 163453.1 193222.5 124460.7 167062.3 155537.5 169077.7 196057.2 219836.8 159864.1 155597.2 0 122719.1 235769.8 160865.6 303647.5 252572.8 368625.6 221990 477702.3 299517.4 207314.4 192734 282583.7 240998.9 573362.8 269228.8 447368.4 213683.5 240986 409354.1 361766.9 260305 326545.3 87100.1 0 0 186603.9 0 0 128836 194911.3 237605.5 136455.1 122831.5 167901 177753.4 233856.7 194343.4 218684 161375.4 230433.6 248087.6 360340.9 224312.7 180184.2 342261.1 146472.7 207043.9 138964.1 0 332283.3 332425.1 457952.5 285480.4 235214.5 252589.2 282924.2 232016.1 270886.3 187860.7 191500.8 386289.7 253323.9 125406.6 624159.4 181427 317141.6 338485.9 242397.7 498066.2 442934.6 318670 91129.3 109771.6 176768.2 78614.9 117185.7 118632 153673.5 96192.3 279480.7 196172.6 171006.3 150357.7 138649.9 239377.3 172987.7 124865.4 129405.8 95299.3 160289.8 155802 223121.7 113674 202528.9 183313.3 268136.5 177602.3 133768.6 101718.3 142990.3 310506.9 330793.7 291795 265576.9 230651.9 246780.2 330957 156181.3 269140.5 363822.4 341730.5 241624.5 329231.5 266332.8 580171.9 532758.5 165725.6 220441.6 521240.1 208603.5 209449.7 279799.4 306884.3 333314.9 70533.3 0 108161.8 208217.5 176289.1 149946.4 182469.4 196638.9 199622.1 160401.8 190891.5 140765.6 227632.4 158115.4 152282.7 162292.9 196469.3 174039.5 163376.4 230627.7 125146.1 259423.8 275293.8 0 113077.9 251912.4 466052.2 281566.2 238590.7 200152.6 369788.4 156119.1 287308.4 244101 237163 0 320718.7 246838.8 730968.1 244715.8 259602.9 250381.8 253114.8 203408.4 0 119506.3 197596.9 376136.2 241.0565_151.3 C03392;C07409 Dimethylsulfonioacetate;Pyrantel 2M-H;M+Cl Multiple NA;NA 241.0565 151.3 4;4 241.0718_42.9 4746084.5 15507661.2 233251.8 1300328.9 1563140.4 6022938.2 0 8670407.4 135218.5 0 0 3993553.4 0 3603305.7 742539.4 0 850776.7 9466220.7 1639324.8 6444503.1 57709.1 2955848.8 2408646.8 295253.7 1976466.5 2983403.8 1883159.2 802077.5 182159.1 1858253.8 240779.5 7965459.6 230446.8 1192132.2 240972.5 3564469.3 417436.4 2307805.1 1653766.3 1443918.5 0 450100.2 627960.6 162392.1 512656.2 549040.7 144846.7 1259314.9 1757993.8 2093450.6 10343476.1 5151414.4 2098421.4 2207509.3 1147955.5 1773437.4 1596183.7 1158144.3 633406.3 1438883.6 1780230.2 3022417.1 845297.6 6167865.4 1860778 943480.1 1071182.6 846250.4 1217378.3 1018881.7 718759.8 34846337.5 978968.1 984630.7 2461624 2476197.4 1766968.2 490187.1 922238.8 2100498.4 3123180.5 1484030.8 3002015.6 3352625.6 688834.1 704732.2 614713.6 692413.3 3084810.2 977960.5 871659.3 1069251 860382.1 726935.4 577498.4 575310.9 1837718.7 1736415.8 1680325.4 5510355.4 4185710.1 1013779.2 1050687.4 0 574275.1 0 1700966.5 1300677.4 598004.7 789691.9 632672.1 1302185.6 1288599 1000196.6 1320296.2 2129293.3 774509.4 1066522.9 3185494.5 783956.7 921230.9 606709.5 712223.7 0 1163611 1405596.3 1507397.4 736245.1 778298.2 543929.9 1058393.4 1262908.5 1414330.8 1119326.4 1664199.3 32449628.9 1052190.4 700769.8 985155.1 914908.4 717611.7 833738 2129886.9 1005028.6 11740961.8 7090064.8 2941382.7 3171879.7 6024979.9 7794186 8963673.2 5420999.9 8313347.2 3220178.2 0 11266249.1 0 0 0 1986250.3 1252722.3 6941037.8 0 2069793.9 0 0 0 0 0 0 1784894 0 387147.5 4011429.6 2742433.1 0 0 0 2245328.6 609831.2 0 205901.2 0 0 0 8274928.2 1880592.6 836877.2 0 387596 4298182.6 2881116.8 11635267.8 2886598 3511863 3699714.9 8200471.8 5135696.3 10167346.2 9045895.7 0 225561.4 72836.1 1403995 5373587.1 0 698938.4 638554.7 993752.7 782062.3 5418081.9 132723.4 3115072 2275455.4 318608 1052008.6 880756.7 1576854.3 575124.3 241617.5 967550.1 1138277 1074409.8 1268928.9 1761397.8 0 859684.4 2260032.4 1413035.7 2233530.2 849127.9 0 979382.5 1160107.1 310671.8 1098754.2 1542905.7 2565039.4 1574710.6 1084948.1 828469.8 505548.7 1268758.4 0 1417449.9 7895182.9 28932294.9 241.0718_42.9 C01727 Lumichrome;78-Dimethylalloxazine M-H Unique NA 241.0718 42.9 3 241.0871_46.6 40651477.6 15787654.1 60140457.9 58205859 0 0 1992888.3 0 63910149 0 2292662.7 0 0 0 0 0 0 0 0 0 0 0 1444512.9 0 0 63491795.1 60510798.2 0 0 1586646.4 0 0 0 0 0 0 0 0 0 0 48884903.5 0 0 0 0 0 0 0 57636398.1 57583800.4 16976542.2 2440412.5 49879679.8 48061996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48020064 49114832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49114551.1 48750651.2 5074818.3 12329885.9 40838107.3 40576355.2 89441992.1 29091030.4 26498480 0 0 0 0 0 3480063.3 0 0 0 0 121010153.8 0 0 0 0 0 0 40548892.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45286959 46276748.8 12471166.3 14389035.2 45628774.6 37970065.1 0 0 0 0 0 0 0 0 0 111528806.5 0 0 0 0 0 0 0 0 0 0 0 46484081.5 38356514.7 0 0 0 7131042.9 0 0 0 0 0 36148879 0 4989470.5 0 6574492.9 0 100692152.3 0 0 42795201.4 4659710.8 0 52312693.1 51904095.3 14132136.6 2111628.3 49597666.3 52043185.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49379075.4 47047801.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51120755.3 47847728.1 3433149.1 35503167.5 241.0871_46.6 C06997;C09641;C10257;C10261;C10337;C10366;C10367;C13628;C14131;C20154 Fenoprofen;74-Dihydroxyflavan;47-Dihydroxy-2-methoxy-910-dihydrophenanthrene;Hircinol;Dunnione;Lapachol;beta-Lapachone;45-Bisphenol-o-quinone;BPAquinone;Equol;3-Methoxy-45-dihydroxy-trans-stilbene M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N;NA 241.0871 46.6 2;2;2;2;2;2;2;2;2;2 241.0918_45.2 3682030.1 1199014.7 2554067.1 2847879 3480638.8 3186900.3 1406792.1 2527703 1319169 2768941.8 1777857.8 1306038.5 1299155.4 919730.7 1100907.5 6027822.2 2872096.8 2231751.3 2276450.4 1457038.2 1319212.6 5268752.5 601559.6 2271160.8 1012692.3 7011258.8 0 0 3895106.2 2062244.3 2045898.2 1414327.9 1311570.5 1229176.4 0 1918612.5 1402740.9 1731555 4898788.7 1955516.5 0 2225158.4 0 2705704.6 1701116.4 3637118.3 868071.8 3570082.8 0 28690.6 0 115760.6 3417484.1 961020.7 1796678.4 873198.6 1820356.5 2233443.2 1706232.3 1090524.2 1226106.5 1405259.6 1403752.4 810033.7 1378761.5 2068222.7 5853682.8 1681465.7 1141482.7 1567030.8 1563359.5 419354.3 1063746 1838779.5 545877.5 168866.3 1058117.3 1269446.1 1343138 1642507 1443644.2 1469397.5 605928.8 449764.1 654769.9 1088915.9 2867114.2 794043.4 494111.8 793595.6 0 457228.3 0 778274.4 1233070.9 1059697.3 1146920 33917837.8 0 0 2694738.2 0 0 24867573.9 664683.8 402590.9 608954 435149.2 617518 620226.8 324180.9 785080.4 654838.7 207548.3 520677.8 524517.2 436035.1 627514 368334.2 308023 206384.2 796824.2 493865.2 20582406.1 396837.2 0 252477.8 348224.2 324815.8 430467.9 341986.6 318253.9 438257.8 601635.7 0 240631.4 535122.9 157692.9 615104.4 440541.7 531258.8 563606.5 376816.1 485643.4 502984.9 327092 281915.2 36245758.6 229948 0 36319345.4 9376806.4 0 29743.4 0 0 0 3610.6 0 230346 72717.1 0 110703 129507.4 0 0 101579.7 5898.5 137268.2 282574.3 158502.5 486464.2 0 0 0 0 225707.7 0 1047147.6 222051.2 265505.1 0 0 0 734834.5 175772.5 444743.8 177710.1 255511.4 55881.5 0 142459.6 0 15314501.3 454653.1 57516.3 0 20209237.6 0 0 33576008 23074551.7 636555.1 469334.7 783403.8 0 476383.8 2566181.5 896308.6 154969.2 546774.5 1008261.3 308118 737106.5 1180080.4 1311249.5 895498.8 78527.6 766511 766844 419896.2 776118.2 0 0 994078.3 810587.9 655851.2 627014.6 576465.6 813547.8 0 215479.4 695441.3 853535.5 90496.1 421693.5 1695807.5 650489 247876.9 157480.9 564205.5 565856.4 0 0 0 0 1086688 241.0918_45.2 C01298 1D-1-Guanidino-3-amino-13-dideoxy-scyllo-inositol;Amidinostreptamine M+Na-2H Unique NA 241.0918 45.2 4 241.0967_48.1 257643.9 0 0 0 0 0 0 0 0 0 0 0 402005.6 159160.2 219651.1 0 0 0 0 0 0 86033.9 0 0 0 0 0 0 233216.8 0 191251.3 0 0 0 304139 0 0 0 0 0 0 0 0 0 0 320399.1 0 0 0 0 0 0 0 0 0 316632 0 0 173481.5 0 0 0 407899.6 83688.8 0 0 250177.5 0 261081.5 143489.2 206099.4 0 0 304967.1 0 0 0 0 0 288496.6 0 412377.3 420295 0 0 339056.8 0 215567.5 0 81480.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429874 0 0 0 0 0 0 0 0 212493.7 0 0 240157.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173546.3 420763.4 0 0 0 0 0 0 139560.6 0 0 0 0 0 0 0 0 0 0 401267.1 0 0 0 0 0 0 256099.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138756.7 0 0 0 0 0 0 0 0 0 0 0 0 0 177015.7 0 167749.6 0 0 0 0 0 0 0 326976.6 0 0 0 0 0 463068.2 0 0 0 0 0 0 0 0 0 0 215675.9 0 135848.5 280574.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0967_48.1 C08178;C09815;C10605;C12958;C17575 Hydrocortisone sodium succinate;Benzamide;Maculosin;Cyclo(L-Pro-L-Tyr);Phenylacetylglycine dimethylamide;Ralgin;Actinamine;Spectinamine M-2H;2M-H;M-H2O-H;M+Na-2H;M+Cl Multiple NA;InChIKey=KXDAEFPNCMNJSK-UHFFFAOYSA-N;NA;NA;NA 241.0967 48.1 4;4;4;4;4 241.1094_133.8 160291 424259.4 148651.6 204417.5 110371.3 214639.6 132341.2 289767 330336.6 349630.8 286486 155688.6 204138.4 155621.3 268897.3 145290.4 101921.5 290911.6 116129.1 82471 327580.4 339221.5 217664.9 262267.3 133652.7 0 0 166667.2 85467.5 218754.5 259732 128268.5 158534.3 270973.8 290562 207786.8 107025.9 146642.1 0 304918.7 185586.3 113809.8 203776.8 135746.2 140308.4 207390.4 345528.7 240352.8 0 118982 165700 286703.9 0 72980.6 59256.2 273845.6 327152 144829.1 266637.2 193290.2 161973.4 101493.4 235621.2 205886.3 261677.9 170364.6 265576.8 139076.8 146432.5 190124.4 307169.8 168817.9 294549.3 94308.7 0 135890.5 339557.9 204532.6 232789.7 260599.1 103835.5 275358.2 313252.5 93733.2 223292.1 184920.3 238224.5 157629.7 337972.1 99814.5 139889.1 310330.6 96457.7 235027.8 386685.8 272912.8 181535.9 126434.3 0 0 179817.6 0 0 214182.6 60845.8 263129.2 92896.7 299545.5 93050.6 70271.6 131925.3 185743.4 183830.5 356015.4 253986.8 240936.1 281028.9 113931.6 224799.6 184804.5 183209.8 234743.4 405165.9 0 186719.6 103140.1 114600.6 225968.8 393588.3 136015.4 177489.8 196722.3 164245.4 120951.8 258143.2 233916.6 167908.2 169512.8 176484.7 142012.6 313092 180211.6 224512.5 157927.1 253131.6 214836.1 344832.6 0 353257.8 0 0 106299.1 289309.6 321097 169760.2 252909.8 126382.4 171944.4 254813.6 264215.7 195572.6 181458.4 128993.6 93105.7 231134 114563.9 245514.5 351287.2 367565.8 291275.7 81504.3 174398.2 191733.7 0 247160.3 0 166370.9 308160.5 138177.8 168387.2 180234.3 464484.3 130288.9 197650.8 102131.7 245795.2 292210.7 285022.7 90011 237521.2 0 141054 220286.6 0 199316.2 124047.8 233005.7 178320.3 94968.7 0 0 119344.3 206199.1 197092.2 259234.6 0 131249.9 214847.5 379194.7 242552.2 322468.4 208726.2 227052.7 220661.7 165508.3 163466 95283.3 346290 160036.2 124908.3 73855.6 316449.8 0 158950.3 286305.1 0 124264.2 0 128587.4 332551.5 135299.5 346116.5 248566.9 150806.3 143130.8 202751.7 233964.3 200204.8 122161.1 359700.1 291249.5 59286.2 154371.9 0 263890 144071.8 191148.8 241.1094_133.8 C11232 Diphenylcarbazide M-H Unique NA 241.1094 133.8 3 241.1195_31.2 0 1871314.8 1995999.8 3518429 0 0 2382227.8 714389.2 2746743.4 7025412.7 1584138.1 0 0 0 0 0 0 0 1609351.1 0 6882540.6 0 2384841 0 2303354.2 0 0 1437929.3 0 1184645.9 0 0 1430946.1 6845428.1 0 1431178.2 726256.3 0 0 0 0 0 0 1592407.5 7343839.5 3434295.9 0 0 0 1777975 1249177.8 998044.9 0 0 0 0 1761640.5 1783986 1290817.5 0 0 0 0 0 0 3026618.2 0 0 3847038.9 2424549.4 0 0 0 410353.1 0 4828464.3 4565714.3 0 0 0 1214604.8 0 0 0 0 0 2367940 5606599.2 0 0 0 1796985.4 0 0 0 0 547306.1 0 0 3523547.9 1433305.9 1050694.2 0 0 1675385.4 1394021.8 0 0 2823443.9 0 5774300.5 0 0 0 191634.3 1193469.3 0 0 0 0 0 2905424.5 2265564 0 1648030.9 0 0 0 3144228.5 2818503.3 592700 6567803.8 0 0 0 3503578.3 0 4139254.8 0 278679.7 0 1716103.3 5898534.4 0 0 0 4562137.3 0 1744497.2 1787647.1 4082690 1870159.4 0 0 4579885.2 0 0 0 3055015.4 0 0 0 1804433.9 903835.3 0 1608537.4 2283644.5 0 1815565.2 0 1614578.5 0 0 0 3296381.4 0 1806512.2 0 0 2659055.9 430084.1 1348426.5 0 0 0 0 0 0 0 0 0 0 0 0 6065313.2 0 1770915.9 4346342.3 3341733.8 2087092.2 0 6641351.5 0 0 0 0 1135153.8 3180282 2010098.7 0 0 0 2665124.1 0 921006.5 1621652.4 2773869 833768.6 0 0 0 613129.7 0 1916250 0 0 0 0 6140182.7 0 2075442.1 0 0 0 0 1310465.9 0 0 0 4508376.3 0 0 0 0 2045623.1 3386887.2 0 241.1195_31.2 - - - - - 241.1195 31.2 4 241.1446_110.7 903152.7 599264 603516.4 673543.2 448704.4 1448888.2 769700.1 974988.8 935295.2 2124119.8 1592702.8 715903.8 675569.9 356128 674240.3 497348.9 620784 1228051.9 928400.5 1468462.3 1485242.7 1403412.7 892511.4 579721.8 1212193.2 697076.2 659633.6 1006549.8 1870620.5 1833370.4 1016221.5 1244988 1483404.6 825627.2 613752 1280878.8 1875394.4 1108973.5 567946.4 916754.2 405797 1322340.6 1334345.4 1202678.1 1234215.2 1514100.1 811408.7 623966.3 581191.8 654141.7 528147.4 653673.4 817870.6 724443.1 1171412 469107.5 1425465 1994298.2 782156.1 855311.6 1206847.5 1642707.4 335868.7 945650.8 1013357 1948074.1 793323.3 793906.8 1334367.7 1721386 1115057.8 1617715.3 1337334.5 1117584.4 681239.8 746390.9 661891.9 1040351.7 923641.9 1261257.8 835087.8 924724.6 1049588.4 681197.5 1144814 807650 1346815.8 447669 1011047 1404174 650258 622336.9 785246.9 300476.7 944672 856428.7 2079160.4 825560.9 536629.8 298604.4 614622.9 711705.5 631966.1 827448.1 1963340.6 793796.6 1393640.1 931453.4 1491173.3 1380976.4 912728.3 720246.9 1460679 799717 2268865.3 1015356.3 2010470.8 1085437.8 871203.9 1034992.7 344691.4 1745518.7 1102596.7 630522.1 1074844.8 1356206.7 1055928.7 733354 919437.2 826397.1 523770.7 1664634.6 1323796 836798 669002.5 995698.8 864498.6 666420.3 918310.5 1176187.4 967872.6 1377046.4 481236 250490.8 1365800.3 1347474.3 797408.4 754354.8 634800.2 628735 694426.1 633852.6 855821.7 535637.2 1660406.2 542282.9 849673.3 700660.5 721335.4 1012898 866159.2 1088748.2 944507.8 1644084.4 1386274.6 832712.2 1814601.4 1498879.1 793367.9 694216.3 686593.6 742754 456636.8 728159.8 679016 891531.3 1347667.9 609960.5 1951527.9 1188632.2 1529753.4 628884.4 840245.4 1332840.1 1484778.5 887080.8 1507979.3 1072409.6 855238.4 1082794.2 556655.2 627982.8 1566334.5 1621964.3 2112736.4 359481.5 1064217.9 566436.4 544681.7 680065.2 842449.2 664092.8 1482667 1428876.8 1125970.3 799008.4 795352.4 995691.8 915665.1 763286.9 863104.6 794862 1020538.4 931964.8 1001568.7 821266.8 3235271.8 1267752.5 958485.2 1244495.6 1656892.6 752019.8 932052.6 560560.5 1701767 1117367.6 810358.4 617635.5 577260.4 552997.3 1668053.1 1091396 890680 754943.1 741856.9 1125798.9 593958.7 952588.7 1053487 1195337.4 596560.2 1317658.9 947525 755648.3 757305.1 678210.9 850776.8 241.1446_110.7 - - - - - 241.1446 110.7 4 241.1488_237 0 0 0 0 704166.5 0 0 0 303130.1 1170079.3 763673.3 251882.9 403481.9 0 276719.9 0 0 563620.7 772166.7 800274.4 1240347.6 0 0 0 503843.6 0 0 577896.4 199359 483181 1043717.1 0 390029.3 339666.8 0 0 0 387708.8 0 546579.2 0 207865.2 653252.6 338733.8 504818.2 389867.3 259309.5 253195.7 0 0 0 0 0 311095.4 433700.2 0 598534 582834.2 299084.9 529614.9 746672.1 802899.2 0 942812.3 1045988.4 207385.9 0 337671.7 478079.9 559106.2 748571.9 358477.9 0 0 0 0 118168.3 260121.7 0 1017089.6 0 490805.8 764981.9 308338.2 0 0 366345.5 171810.3 367181.7 230855.8 0 0 0 0 414356.2 0 1163282.6 0 0 0 0 0 0 749692.3 394134.2 0 536767.5 761869.4 459570.2 451628.3 248181.4 530564.7 472304 0 0 381118.9 621988.7 0 722052.7 401507.2 0 1690452.2 244454.7 308775.9 0 906737.2 0 0 0 0 0 736083.1 427943.6 504856.3 387592.5 339704.4 0 0 270160.8 445426.4 0 512696.3 0 0 0 527732.7 0 0 0 0 0 0 0 0 0 0 290768.1 552439.8 0 604451.8 0 0 0 619941.9 0 0 319989.6 0 988095.3 0 453818.5 0 0 0 0 0 497988.4 0 0 0 694997 0 0 0 446054 299113.6 0 0 0 830320.5 0 407882.8 193923 0 0 0 0 0 0 0 0 0 594862.4 665393.8 0 0 401866.8 0 0 0 0 0 493858.2 0 586886.1 0 502325.7 0 1445005.5 441590.8 0 292824.9 0 0 310270.9 354309.1 0 0 547968.7 0 0 512553.4 221045.5 723850 0 617431 0 0 317398.1 313559.7 0 477746.9 0 0 0 0 0 241.1488_237 - - - - - 241.1488 237 4 241.1718_89.3 0 0 0 0 0 0 0 0 48191.6 317110.4 42255.3 31124.5 0 0 109383.4 0 0 0 71710.9 24387.8 164728.3 0 0 0 56745.5 0 0 0 75395.5 63830.3 0 0 0 46557.4 0 0 0 0 0 0 0 59362.2 121048.1 37033.2 169064.1 89987.7 0 27360.5 0 0 0 0 0 0 125446.8 0 0 81339.5 0 0 0 0 0 0 0 100705.9 0 0 0 27302.6 0 0 0 79144.9 0 0 0 36518.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89285.1 0 0 0 0 0 165425.2 0 0 0 63917.2 0 87553.1 0 0 0 0 0 0 0 98813.8 0 0 36589.1 0 31274.7 0 0 0 41860.7 0 0 0 0 0 191413.6 58157.3 0 0 0 0 0 0 0 0 100739 0 0 24126.5 0 0 0 0 0 65311.8 0 0 0 0 0 0 0 0 0 0 97171.6 0 106814.5 0 0 19127.8 0 0 0 274949.6 51589.5 0 0 0 0 43629.1 0 111779.3 0 0 0 0 0 0 0 0 33567 0 0 0 0 43743.1 0 0 0 0 0 0 26628.4 0 0 0 0 0 0 0 0 0 0 0 0 28145.7 0 0 0 195042.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.1718_89.3 C09876 Lycodine M-H Unique NA 241.1718 89.3 3 241.181_113.4 3791490.2 4867986.9 4945141.5 5117834.3 2994564 7017735.6 3043514.3 4571421.2 8026505.8 21405287.2 8023431.1 3699350.4 3272932.1 1949121.1 4933411.6 4175815.7 3138901.6 7656999 7329764.4 7927218.4 11784047 11390560.7 2810236.7 3116111.2 7865316.2 4102054 4846505.6 3510317.6 11627784.7 8156183.8 4060504.6 4840204.6 6071258.1 5826143.8 3786988.6 3659109.3 7602314.4 5290261.9 3852449.7 6175786.6 1507605 6385539.3 12739045.4 7856084 12060586.9 5095099.8 5412012.6 3898937 4562589.4 4481580.6 5512380.7 6432211 6992277.1 6846901.1 11188693.7 2740911.3 4573313.8 9297359.4 3935692.8 3612442.7 5501446.8 8142368.1 2581192.1 5515025.5 4941062.6 13703375.3 3087782.4 4702567.1 5744930.7 10024690.4 8593012.8 10109996.3 10778836.7 12620434.8 5420676.6 4456323.2 3151620.5 5931389 5133558.8 7876017.4 3918393.3 4250609.2 3976031.3 4130596.8 3412323 2646256 3959985.6 1876329.1 7591426 5552804 1987442.1 4212610.1 3811947.6 4352936.5 5208753.6 4579525.7 19079976.9 4616248 3898267.6 4656913.1 4144920.8 4286700 4499136.9 4113345 10011908 4453306.1 8754733.5 5924296.5 13205824.4 8985452.9 3752858.1 5117613 9165816.5 3020503.5 12684573.3 5154925.1 15592169.8 3504635.8 6304886.9 6942306.8 1361046.1 10656686.7 6098747.9 3124082.7 7803611.4 10592418.4 5749836.4 4367383.9 4140213.7 3003472.1 3029688.3 13333800 6978894.8 7371427.8 5477259.3 2751429.4 4257114 2552222.7 3812168.4 8033387 4745100.5 10476026.7 2408270.4 957487.8 9630581.7 7095822.2 5090264.6 4238227.2 3586874.3 3597199.1 5135647.8 3986372 3819217.8 2097320.4 6689265.9 2996359.7 4802213.3 3900428.2 4299127.7 7577859.9 4929093.3 5935271.5 4386820.2 9546206.4 7807939.3 10759342.5 8233521.1 7872397.7 8842285.9 3482010.2 4774118.4 7253055.5 2666472.3 3344619.8 3714898.3 3255711.6 9150454.6 3804569.4 17715177.9 4918356.9 19348026.8 4449312 4531451 8316637.2 6752767.2 5519284.6 4486991.4 5793243.1 4354159.6 4124596.5 3003503.1 3153315.2 8281696.9 11066824.4 7526250.2 4139433.1 6314843.4 3192157.1 3565395 4436642 5311270.6 4245180.5 8465310.7 8305673.1 5027854 6701563 4194752.2 3697438.6 3928642.5 3958016 6349812.3 5023543.1 7088846.5 5283881.5 4199881.1 2792723.6 22352842.3 4466102.5 4956433.4 7025368.4 11378866.1 4934805.7 3590987.5 4938924.5 9910524.2 10720122.4 5500141.9 3665630 3791788.3 2943761.6 9067691.3 3329967.1 5034810.8 8316563.7 3801308.6 5164708.9 1984358.5 8015446.1 9644446.5 6147664.4 3211795.2 10868595.8 2682992.4 3561262.9 4658561.6 5876933.9 5728083.6 241.181_113.4 - - - - - 241.181 113.4 4 241.2173_243.4 55782737.8 70898005.1 68581304.8 67336882.4 94319443.1 73477587.8 37120007.4 54324782.3 75206271.3 204583208.5 132254069.3 68304530.5 82766131.1 62762555.3 74716312.6 61027877.4 70610971.9 94034783.5 145898845.2 142552705.9 249279827.7 69545672.7 35407680.4 54744299.2 112976968 69294451.2 66051765.7 141205630.7 83486784.6 114323185.8 90976282.1 69744318.6 123984406.9 102805568.1 51045972.8 84950894.7 88757299 107578444.6 47025730 125410283.7 29444407.9 84686675.7 159306504.1 93912288.6 126436752 52760639.8 81470352.7 64765571.3 63302380.6 63213355.7 51895520.4 49876800.5 88703797 88552495.3 108287215.2 60228637.2 144771743.7 119419802.9 65035669.4 91626243 157799014.9 157666693.8 54289338.4 156476136.3 164001039.8 85834294.9 39866345.7 43740614.1 105521200.8 114700338.5 167302210.3 102748592.1 53540085.7 66792533.3 68444295.2 67834529.5 44452538.9 60249863.2 88348508.7 161377956.5 67960792 105957759.5 133707425.8 70129234.5 57831721.6 34506816.8 71237390.1 54970279.4 86653519 76798049.3 44687945.1 58514638.4 63332094 49844858.6 93307685.7 76149334.1 224387950.2 73547005.5 74776149.5 49353272.2 40853308.5 74908964.6 73067488.2 42209908.2 148397398.3 46837404.6 119201279.3 96917239.2 133498520.1 126523592.1 65465479.7 105279468.8 123793478 63919893.7 140425558.8 61053671 155256263.1 66697226.1 172500188.7 98593756.2 26158267.5 100616479.6 94363835.3 92316369.1 118046156.5 171651272.3 65275578.7 70197177.4 64985472.1 65115091.3 49363036.7 176547913.2 127433628.8 134633797.1 91303737.7 83870761.3 75215619.3 24973955.1 99228166.8 101079573.2 43118930.8 120899665.9 40510245.8 22800368.8 70617572.6 116329621.3 74469795 76988515.3 51111655.1 48328358.9 65851198 64830637.5 35663619.8 43600474.3 90186178.3 83118310.1 95544882.7 85442538.6 84012033 121725346 68003717.4 58294741.4 56973262.7 168234183.9 102967632.6 125155610.5 122174704 128397296.8 133255659.1 81044011.3 91102537.4 27520981.7 50727708.1 81783953.6 73978582.8 30199644.2 146543199.4 64751800.3 191671843.6 92143217.2 142037847.7 50925658.2 69646795.5 87230977.6 143194597.5 117771911.4 77433646 43386994.4 44199651.3 134490007.4 22775708.8 99269537.9 78697550.2 133749604.2 172088036.4 61017938.7 91008015 58856724.5 37506581.9 68853036.7 66287019.5 62858196.5 150871971.5 150214871.8 70613501.4 86024701.8 107243259.9 68205532 33320916.5 79051029.2 68698821.4 119051328.9 117673177.5 77708582.6 85588243.3 56073964.7 194042151.1 68715736.7 93166562.9 92429600.7 107721410 99322382.8 59328827 60489442.5 119901890.9 106906477.9 75733773.1 56798544.5 158067973.7 72448695.5 119588630.9 134334237.9 79307368.7 139012435.5 23354679.8 89544853.5 23911234.5 119283992 89752951.5 105087708 16386556.1 169469261.7 42952620.9 58620603.8 68991404.4 38054012.4 44733847 241.2173_243.4 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid M-H;M-H Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 241.2173 243.4 2;2 241.2859_237 1664873.2 0 470279.8 0 649422.3 0 0 0 1108220.5 1151389.1 869780.4 386706.9 545611 416377 365778.1 1083485.4 0 1512733.3 839591.3 655587.5 1155913.9 0 0 1182670.2 625763.8 0 0 799096.2 438385.1 509395.1 759753.9 0 531386.1 1038703.3 0 0 0 574102.1 0 627040.5 0 533620.8 752732.9 862143.6 621236.4 0 5062316.2 360132.2 0 1834056.1 0 0 2916078.5 554551.5 602053.8 0 792925.1 570925.2 222912.9 522132.3 1027879.1 942500.1 1238355.9 1054578.8 1241267 864256.3 0 0 524698.6 591000.7 928711.1 304257.4 0 0 0 3650215.8 925757.9 0 365047.7 1306467.5 1416207 664819.3 847926.7 255628.5 43693.5 0 331961.6 0 301620.4 0 0 2098773.5 352608.7 0 536460.7 0 1515490.9 0 309329.5 0 0 1046230.8 1131301.8 658078.4 4490514.1 0 779357.1 608146.4 641146.6 580804.6 359986.8 584876 670811.6 918454.9 0 536081.1 899712.7 0 904707.3 451200.1 0 411020.4 578275.6 1148765.9 1620312.6 828045.2 0 470698.8 1153157.1 3162928.7 0 676488.3 570390.8 679346.2 515977.5 367237.8 2112672.2 0 376932 541193.8 0 618326.9 328796.1 319556.9 464095.7 593116.8 1416320.7 0 0 0 1775607.4 0 943395.4 0 463295.5 469281.6 361541.8 389761.5 310166 562941.4 301151.5 2240583.1 583492.1 619094.7 1959155.4 532664.7 0 576996.2 657043 190228.5 454434.4 0 0 1353157.7 0 0 443613 1306743.8 1900708.2 524580.5 727077.7 0 1715948.4 0 685827.1 571016.3 1490400.9 0 0 709225.4 0 439893.5 3871180.3 0 723290 239678.3 0 0 0 0 0 0 803369.6 212579.5 543500.5 0 97575.6 326976.8 0 385421.5 0 58442.3 2566470.6 0 147438.8 620282.8 777821 0 201967 654407.9 1807115.7 1093616.2 1802468.8 0 1106553.9 2410437.6 0 2286973.7 70468.5 1212041.6 0 1470722.9 2149361.6 245504 0 1011381.1 0 1439295.8 0 1598354.4 0 0 1345836.4 0 0 0 0 241.2859_237 - - - - - 241.2859 237 4 241.574_46.9 337816.5 1006389.5 0 2087297 6475.2 335105.8 0 563881.6 0 0 0 457234.3 0 311640.7 188018.5 0 669019.3 801957.4 4038366.1 603233.4 0 208457.9 189675.9 0 66035 527806.7 715591.2 0 0 398829.9 0 0 0 230360.5 2007614.8 284091.1 0 146909.4 898351 0 116354.9 0 0 871571.9 0 1407364.4 0 0 706866.6 3163006.2 1546727.9 519510.5 1427161.8 1192801.6 0 351557 387990.6 331347.6 259974.9 0 581679.6 589359.2 346398.1 1323365.1 468285 221202.5 469200.4 267112 853067.9 242494.9 621522.2 9092831 1125948.2 754826.8 590496.6 1015188.9 369790.3 842693.2 567253.9 476207.6 699215.5 370504.1 606782 684852.7 0 0 392622.4 0 0 307330 672721.4 489423 766264.8 359419.6 0 0 374672.1 520675.2 579744.8 479210.4 507563.6 772274.6 935828.9 0 0 0 0 0 0 0 0 484608.7 0 405986.5 461363.5 410782.5 341805.3 593191.6 698846.8 390576.3 667995.2 0 0 753128.3 0 339687.3 265347.5 544209.2 389476.4 0 0 744677.1 575634.8 0 447433.6 8181436.2 1012745.3 123905.6 0 0 0 433049.8 399537 311624.9 1850675.8 954096.7 772069.5 619368.6 783775.5 481385.9 837371.4 535770.8 2779310.1 467435.1 0 2017476.2 0 0 0 132342.8 692030.5 0 0 145210.3 0 0 0 0 0 0 37694.6 0 0 664737 165319.5 1480565.5 0 0 0 703266.6 604924.3 396739 0 0 2426170.4 1330471.4 748249 1222530.4 0 0 1190058.6 522142.2 1135828.4 0 282297 234999.9 1652511.9 881972.3 305068.5 465750.5 0 0 0 0 753645.2 0 0 0 0 0 689538.5 0 225670.1 157654.1 0 56887.7 168052.5 331236 0 0 0 0 2814243.6 954800.4 0 0 0 100631 231953.1 538439.4 485148.7 0 0 0 628670 186668.6 416643.5 404870 0 0 0 0 0 0 0 339514.4 5468000.1 241.574_46.9 - - - - - 241.574 46.9 4 241.945_118.7 957098.3 318373.3 362088.5 281998.3 318439.5 0 230417 275430.5 438039.3 0 304215.4 192908.3 314411 336288.9 302956.8 268386.8 327242.3 0 263018.7 253173.9 383444.5 295131.5 398763.9 280108.8 0 176343 236077 305509.9 0 379084.7 286665.5 278381.1 375279.8 267590.6 402889.5 267184.5 373078.3 289894.1 444996.9 372361.9 362835.2 434210.7 442164.3 210076.1 491303 391828.8 0 0 302562.6 281642 234025.4 317383.9 137546.7 85829.4 297499.9 260501.9 442120 145806.9 360239.3 145954.1 321032.6 512273.1 341727.4 146742.3 413112.8 476813.2 341902.1 347463.8 317068.3 337471.5 458847.2 462095.6 411506.4 432176.1 248186 399171.1 422290.3 557993.5 475426 148834.4 381490 374846.1 314003.3 372567.7 369487.6 283595.9 351617.2 514829.4 502009.5 501830.2 410976.8 241011.4 136419.5 273683.3 438001.2 376421.7 234699.6 280078.6 280866 158845.1 161884.5 222630.9 248400.9 480987.9 316058.7 161387.7 333446.6 133204.5 450721.9 406525.9 412808.5 281232.3 243561.2 398767.9 464720.7 437871 412815.2 359857.1 327183.3 419647.4 546520.4 358664.7 159338 199993.6 406057.1 312690 538637.1 394072.9 253532.4 346842.7 347479.4 206711.6 395576.2 359315.1 437499.9 141914.8 511737 424839.2 445567.1 505565.8 283287.5 331555.3 456578.7 146897.6 176468.2 216047.7 237351.5 247076.8 300156.2 380616.4 200970.4 305857.5 213521.3 363827.9 220059.2 327564.5 476792.6 347867.1 339043.4 416949.9 420287.4 181651.8 414399.2 171794.3 348379.1 185414.9 502203.3 218247.5 234688.9 489978.1 291591.7 356210.2 514731.4 199663.1 226489.1 388019.3 357070.7 483964.1 567567.3 372882.1 153104.4 326224.7 526412.1 559143.8 387115.1 385242 411618.3 434832.6 295371 358059.8 313884.4 562896.3 496495.1 352327.5 312883.1 120513.2 270304.5 109452.2 306951.4 285156.8 116954.4 215092.2 293789.3 318930.8 222450.9 303109.4 258192 172531 425868 358648.1 285722.2 394393.6 435822.8 387053.4 422558.4 392423.9 328249.5 380524.5 439815.5 452715.8 355148 285440.2 202575.3 178469.7 395061.8 344763.1 472273.5 455756.5 601955.2 311702.6 345290.6 503936 336948.4 295657.9 723329.5 320712.5 422901.1 283669.9 293687.9 319682 521289.5 458452 134272.1 279367.9 173649.9 273035.5 548509 241.945_118.7 - - - - - 241.945 118.7 4 241.966_188 354069.6 318432.5 229302 245479.9 438615.1 376354.7 434835.9 365285.1 396884.4 371610.1 289457.1 470030.8 561397 492209.4 503455.9 414590.7 541277.4 409571.6 293295.4 425254.5 448896.1 451403.8 484364.4 419169.6 363826.7 259177.9 183694.5 325372.6 381085.7 306122.2 436489.6 324797.8 233426.2 427870.2 415002.9 389942.4 313912.9 369688.5 323401.5 213918 121511.3 233973.5 219124.6 0 210766 197982.1 0 0 245297.5 208146 0 0 0 0 304963.9 467384.7 242882.3 175198.2 386031.7 372989.4 464713.7 0 288472.4 490758.6 161997 329265.2 366780.9 411884.1 266150.6 523243.4 326422.6 249193.3 0 110193.5 0 0 322148.1 258057.9 387540.7 475004.6 357015.7 304293.2 276476.3 346988.2 281146.2 198091.6 251531.6 295695.2 426863.1 391816.3 365572.8 320259.7 236542.7 378857.9 250133.6 276350.3 387438 0 0 0 0 0 0 353278.5 420588.8 310501.2 337642 336463.3 397756.5 276420.6 289180.6 0 359723.1 0 0 0 394252.7 0 277975.3 290972.4 362349.9 0 282793.4 0 220728.9 323550.5 400911.2 234830.3 321403.9 366201.2 201449.3 0 508735.5 0 348971.6 0 0 329156.5 465910.4 254028.5 0 268605 257153.3 289452.5 0 0 0 0 0 0 0 0 270408 501946.3 413105.7 275607.9 268612.1 357880.6 300636.1 0 315622.1 346233.6 327475.4 422523.8 605637.7 0 0 0 0 250922.8 334963.2 190071.7 0 0 0 0 0 0 0 0 0 320824.6 359322 379245 334869.9 0 250237.5 153414.7 0 285780.4 279863.3 0 313101.7 0 0 396345 0 294407.4 0 0 0 268477 267867.1 0 443071.5 241683.7 283935.2 518501.4 281181 126278 455955 279176.9 381078.4 382792 229054.6 313736.7 558667.5 369338.2 329429.8 286365.4 290258.6 335568.6 0 0 505122.9 0 321136.2 363669.9 231128.8 0 0 361851.7 315983.9 544993.2 255785 266308.6 295408.3 298395.7 326092.2 0 223638.1 0 288481.7 0 0 0 295595.1 241.966_188 - - - - - 241.966 188 4 241.9876_18.5 0 0 0 0 235851.2 0 193947.4 220449.5 0 0 0 350579.3 58715.6 0 58856.1 182208.6 85962.1 182828.5 483385.2 0 80285.2 114944.1 103150 0 0 0 0 664597.3 159993.1 0 69337.3 82310.6 0 60307.7 121222.2 59416.7 0 0 113686 84600.3 0 72010.9 0 0 96398.6 0 0 0 208844.4 0 0 0 0 0 119499.8 164202.7 0 165391.3 119826.5 114895.5 196793.9 139537.2 68686.5 108702.6 868507.4 152288.9 81706.2 93434.1 155834.7 155159.8 232879.5 74722.4 143773.7 0 0 0 0 133275.5 166978.7 128725.6 180647.6 128416.8 237273.5 0 73542.8 99579.2 105627.9 0 174821.7 41433.5 235972.8 89229.3 0 68288.2 0 121115.3 145585.5 0 0 0 0 0 0 111030 74235.4 105788.8 65640.9 351526.5 0 375161.3 99674.5 516074.4 236427.2 251675.9 146252.5 158189.9 75039.4 148238.8 221445.1 225435.9 85311.9 241833 94675 0 140799.7 71387.9 0 109709.4 32737.3 122536.2 80289.4 122514.3 85349.2 460094 206967.7 0 0 0 65518.6 7868.6 157464.5 107392.8 100199.1 20755.4 0 163737.5 0 0 0 0 0 0 104792.8 76898.4 76132.6 0 0 92866.7 94761.7 142697.1 83186.5 106030.8 97551.3 888649.8 94206.7 202559.4 0 143524.3 0 0 320591.3 161485.4 106126.3 0 0 93793.2 205915.4 118673.5 133499.5 161553.6 0 233332.2 104422.1 108563.9 152986.4 0 99912.8 348954.7 139698 122685.3 106910.9 104063.1 132915.7 141790 136572.4 117529.2 0 0 0 0 0 0 163831.3 78078.4 45528.8 112055.3 106200.2 219956.5 185246 0 129425.4 89946.1 578391.3 137908.1 278421.2 86587.2 278401.5 247384.2 159573.3 129852.3 235699.9 175338.1 0 0 121669.7 193502.3 110314.8 147864.4 57451.5 175771.6 328275.4 85550.2 89304.1 45795.7 0 32291.2 98016.7 143272.2 29463.1 42961.9 65171.8 567355.3 272683.1 0 1910.8 416699.9 64698.2 241.9876_18.5 - - - - - 241.9876 18.5 4 242.0174_27.7 0 0 0 5253751.4 3345688.7 3505810.4 4298204.1 6453266.8 3111826.1 3100566.7 7040243.2 5567521.2 1364930.5 2998202 3424884.7 6323581.9 1983731.8 3969431.9 4166443.2 4016154 6409413 4848974.3 3275951.5 2872491.1 2122014 0 3260605.8 5563651.8 4752703.9 3461098.7 4952693.1 2045823.7 2953934.1 5271620.2 4958182.1 5440321.1 3790528.7 5833898.3 2477485.2 4444332.1 3506903.7 3376674.1 3221666.2 2854336.1 1082766.6 4315909.6 4068114.4 2312565.9 0 0 0 0 931647.4 0 3584099.9 2911695.8 1914615.9 4042120.4 6714646.9 7386954.3 4000142 5295934.6 3091062.7 6925810.9 5209798 3716218.3 4570974.2 4857351.8 3589290 2603551 5078550.7 3560800.7 4648383.2 0 0 2835077.3 0 3389017.4 2351769.4 2843696.5 4042542.9 4070849.8 4338446.8 3829021.6 4829533.2 4451460.2 2524081.8 0 4012989.7 3361466 6009326.6 0 3173213.2 3844876.5 3654554.7 4265184.2 3951505.4 3615437.3 0 719578.2 0 0 0 3570877.4 0 0 4452332.1 3127366.1 0 2373990.5 3265740.2 4546307.4 0 0 5033040.6 3482275.2 0 5296918.5 5206500.3 3156106.1 4143563.5 3377900 3741295.2 0 4233367.6 4469351.9 2465121.9 4746507.2 3340261.1 4189531 6770651.6 4448444 1718059.8 3394046.2 3974990.9 5177443.2 9461250.2 0 0 2267757.7 1888657.7 3947566.3 4467513.8 3601123.4 0 3271405.6 5309718 0 0 0 0 0 3785050.3 4420749.1 3280011.3 4159220.1 0 2693561 2994437.7 3462286.8 3514665.4 3831279.8 3683853.7 0 3624808.7 3238761.1 0 4161971.5 3033869.5 6823601.2 7836614.4 4018566.4 5257435.4 1922921.2 2138657.7 2883648.6 2863938.7 3601494.7 3046924.6 4249135.9 8217117 4484892.2 4573742.6 0 2989417.1 4871094.2 6358258.4 4231740.2 3236760.2 3329349.6 3834021.2 3182995.7 4746026.5 3887377.7 5007317.9 2241979.7 0 0 2111066.1 0 5181825.7 2582400.8 1608017.9 4283028.8 3972821.9 4492398 3164141.5 4825995.5 4021641.4 3906913 3775253.9 5811274.5 3311007.7 2702170.4 4103243.4 2127522.6 3740653.1 8582232.6 3819307.3 3700829.2 4000057.2 3742878.9 1719195.6 904728.9 4402443.7 4808003.3 4046790.6 3460754.5 3138427.1 3895077.4 2769775.8 4996775.1 3859064.2 0 1891404.8 0 0 5510657.2 5700251 5054289 4521737.9 2987354.5 0 5109691.8 6657902.7 3366869.5 0 242.0174_27.7 C19058 Benzthiazuron M+Cl Unique NA 242.0174 27.7 4 242.0429_40 924554 0 0 0 782823.1 1270844.6 1253798 884769.2 974791.6 2597654.4 1557605.5 213796.1 823064.1 1221937.4 427026.8 391498.8 433492.5 1183280.4 1503395 562299.3 452306.3 1826269.3 965100.1 515391.4 726043.5 0 0 1062323.3 223643.7 0 507806.7 781147.1 1109374.2 574475.5 3576379.8 667417.4 599299.6 1038118.6 1546528.9 1006247.4 289340.5 0 0 639559.2 1545743.5 1277444.2 739268.3 1294635 0 0 0 0 0 0 2177314.4 1267599.9 824887.8 974506.1 371468.3 717619.5 2358556.7 1071149.2 1675274.3 2151067.8 1457755.8 702193.3 980554.3 239509.7 443521.4 747201.6 1177308.5 34773.3 688948.7 921202.1 0 0 498247.7 1251392 0 1639677.9 758045.6 1382994.5 1387219.1 252348.8 1183013.2 426088.1 844741.8 362517.1 825002.3 255048.9 2229016.3 466039.2 1747838.8 523706.5 795956.8 0 805361.1 0 0 0 0 0 0 607327.5 1521077.3 1247791.5 1310220.2 1065851.5 775457.1 887944.5 705817.3 467573 733530 936080.9 837072.4 913761.4 0 1235480.7 1275767.3 541424 680261.1 2633859.1 449792.9 0 1351954.5 0 3392227.3 492139.5 431171.7 986650.4 354742.3 460487.1 1928057.7 1076800.9 519404.6 1979835.2 977820 950370.6 959452.9 389437.7 754436.5 1359108.4 615258.3 751822.5 0 265870.6 0 0 0 0 0 0 0 455703.4 715824.8 1842130.4 0 690085.8 746592.6 881104.6 798065.2 599871.8 1096675.7 1852950.3 732044.3 2697436.2 485777.4 0 385434.6 1497158.8 1701797.7 606301 769628.8 0 0 780745.3 1361948 691551.4 2715259.4 921979.4 0 827673.6 456311.4 1067280.3 702968.7 843867.9 703677.6 871527.8 1064726.6 2539629.7 578485.4 557855.2 0 878275.4 531865.4 161042.2 0 0 0 0 0 0 784587.4 548312.1 487176.2 770999.5 604110.2 736011.7 879869.2 810343.8 0 0 1621622 771704 1585505.2 1601319.6 894393.5 3294431.2 572401.9 0 492051.9 606457.2 0 0 0 0 718947.4 884043.8 673175.2 1037039.3 3214488.6 758782.7 501475.8 806516.7 0 1368332.4 1141235.3 463987.8 0 555595.5 1251327 1350925.6 0 0 0 0 780206.2 242.0429_40 C00579;C06605;C11342 Dihydrolipoamide;Dihydrothioctamide;Aminoparathion;Oxolinic acid M+Cl;M-H2O-H;M-H2O-H Multiple InChIKey=VLYUGYAKYZETRF-UHFFFAOYSA-N;InChIKey=XIZOTXGJXSTQDI-UHFFFAOYSA-N;NA 242.0429 40 4;4;4 242.0518_153.5 771228.2 181434.4 601767.6 457731.7 894477.6 615878 998670.4 1245174.7 690162.7 608215.4 1089927.4 1312252.8 1344102.6 794573 1033062.9 1031822.6 864685 423530.1 429384.9 707519.8 591227.6 1348880 1462307.8 1451883.7 454609 671808.2 629884.6 1506469.4 944059.2 377630.5 891194 795219 469671.6 976676.9 703830.3 1076899.8 596369.2 666933.9 1463882.4 451286.5 196494.1 273941.6 236414.4 826685.3 640235.8 654829.9 398539 336395.7 357031.4 356262.3 0 185409.8 277312.4 628300.4 668048.4 291599.9 765378 485657.9 1514251.5 1149399.8 620103.4 1570012.4 947079.6 682145.3 1313634.9 657012.2 343105.4 1740650.7 854557.6 803318 486631.6 547459.5 570246.9 556944 607936.8 491760.4 728092.9 835804.5 602760.9 823519.7 735091.5 1449457.8 540331 1106461.2 1209362.6 990606.1 341221 957565.5 569812.6 819014.2 533986.3 701507.4 589037.6 619863.5 682160.7 1087472 570531.3 398105.8 376143.7 149402.2 51633 404613.5 532875.5 1161604.6 722205.7 1274279.3 618129.5 266777.7 847018 750092.8 949363.6 1326509.1 598162 820570.9 755574.2 834445.5 565792.3 1060278.3 1059325.1 628668.1 1336242.2 686821.9 394353 357645.8 536190.4 509504.3 391084.5 1009171.2 1135014.9 817127.7 822243.3 366837.2 567348.5 600791.2 710018.5 760588.6 1120722.5 517522.5 909756.7 1421634.3 1321864.2 200192.7 1107713.3 1110164.6 703095.9 1254326.8 287235.3 407032.9 35722.1 275068.2 636305 490628.1 988075.1 972746.6 735832.7 665671.5 589846.1 1415346 577570.3 431208 700997.7 494646.4 624176.8 474787.1 467017.5 571612.9 616557.9 652213.2 929945.7 1022502.9 1165382.5 904819.8 1074771.9 695653.1 483785.9 756633.7 611385.4 924200.7 621890.9 820210.8 651974.5 826251 859705.4 772895.8 1400972.5 292665.9 1455126 805426.1 1880575.1 254096 262821.7 1246848.2 519366.2 418834.3 524219.8 1492713.9 681011.2 495442.2 54969.4 273563.2 518335.3 790906.6 971318.4 1483314.6 1881179.7 1880058.1 1915661.5 961055.8 973311.4 638708.1 589407.4 730623.7 623401.4 678555.6 670327.8 682546.6 713216.7 898047.9 523821 635262.3 481437 563212.5 494018.1 378721.4 545910.3 548959.2 731146.4 927358 931248 570368.5 709221.9 516649.8 716987.7 673366.1 742420.8 501983.6 507564.9 531347.7 509042.5 739332.9 779405.2 689881.1 798960.7 363750.7 541370 362594.5 751605 242.0518_153.5 C04385;C12380;C15549 Flavonol 3-O-(6-O-malonyl-beta-D-glucoside);Tetracenomycin X;Anthocyanin M-2H;M-2H;M+Cl Multiple NA;NA;InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 242.0518 153.5 4;4;4 242.0904_46.4 4837517.3 400324.3 8126284.8 7891568.4 0 0 0 0 9141550.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9336867.8 9093615.2 0 0 0 0 0 0 0 0 0 0 0 0 0 6317804.5 0 0 0 0 0 0 0 8133090.4 7783460.2 679365.2 811570.1 8125086.5 7676923.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8496657.6 8173778.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8289071.5 7989314.3 988381 2016230.5 6358608 6445638.3 14328884.3 4776362 4563164.7 0 0 0 0 0 0 0 0 0 0 19386038.2 0 0 0 0 0 0 6660263.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7171242.7 7439706.3 2075774.8 2135061.9 7030304.7 6000951.4 0 0 0 0 0 0 0 0 0 17852330.9 0 0 0 0 0 0 0 0 0 0 0 6578847.4 6143603.8 0 0 0 1102666.4 0 0 0 0 0 5689498.9 0 0 0 988821.5 0 15405804.1 0 0 6425946.1 0 0 8185613.9 8294094.9 2104111.6 661433.8 8702307.8 8433481.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8007858.9 7767680.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8470108.7 8143844.8 1601123.4 6384079.7 242.0904_46.4 C06997;C09641;C10257;C10261;C10337;C10366;C10367;C13628;C14131;C20154 Fenoprofen;74-Dihydroxyflavan;47-Dihydroxy-2-methoxy-910-dihydrophenanthrene;Hircinol;Dunnione;Lapachol;beta-Lapachone;45-Bisphenol-o-quinone;BPAquinone;Equol;3-Methoxy-45-dihydroxy-trans-stilbene M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N;NA 242.0904 46.4 2;2;2;2;2;2;2;2;2;2 242.1007_23.9 0 5335430 0 1762310.2 2352824.3 4810329.5 5074014 1951057.4 0 1638519.4 7778680.9 1366520.3 1183467.2 0 4943547.3 10292326 4934861.3 1841619.3 0 1768084.8 3231017 2603834.6 3280171.2 0 0 2842921.7 8452313.2 10481618.3 5904364.9 2434949.3 2047047.6 2331600.6 0 0 1491150.4 0 6952794 0 2473363.7 1967469.9 0 994338.9 6810397.6 0 4713092.7 0 0 0 2261374.2 0 4743107.5 7947544.7 799799.8 644419.5 2913305.3 0 6185819 1147504.8 7056189.8 4298718.9 1350764 3467648.3 4922202.1 10293824.5 7153424.3 5525910.2 2505377.4 0 11249514.6 8412131.5 2174874.3 3361142.1 4778028 6439952.1 773239.2 2772103.9 0 2244477.3 5012670 3082863.1 3320303.4 2560957.1 2351977.7 3420777.7 5125049 3204416.7 0 1917288.7 1708245.5 0 3685822.7 850016 613035.7 5326443.5 3289062.5 6266143 1840606.8 0 1970687.4 5533250.7 7865001.6 0 0 0 0 0 6150908.3 1991464.3 0 3852882.8 4798282.9 0 0 0 2228100 0 0 3021415.2 2381491.2 0 0 0 0 0 5659462.9 3185767.9 0 1597861.7 3997774.9 5600677.2 0 5265255.4 5268176.4 1981803.3 0 0 0 0 1074934.7 543724 2865915.2 967614.1 3047100.1 0 3573690.7 3033824.7 1782793.6 2413674.6 12444173.5 4361121.1 0 0 2084771.6 0 0 0 0 0 2049103.3 0 0 2538930.9 0 0 2968361.8 0 0 842882.3 0 0 0 11379384.8 0 4281362.3 0 0 0 1194582.1 2450906.5 4201072.1 0 5789204.7 2314988 0 0 0 1554514.2 2472665.2 2985086.2 2501953.1 2352937 9788524.8 6881148.4 4018913.2 0 0 0 4468437.8 5037413.8 7190581.4 0 0 0 0 0 0 1824606.3 0 0 0 3476189.9 0 5700001.4 9758446.3 0 2159973.1 3370756.5 0 0 0 3152874.4 3336805.6 740384.1 0 2176160.6 1976427.5 5264404 3861878.6 0 5326561.2 4021349.9 4422467.4 0 0 0 0 0 7081213.8 0 0 0 0 0 0 1965752.3 4813675.1 0 242.1007_23.9 C02029;C08332;C08334;C10607 Dihydrozeatin;2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol;N6-(4-Hydroxyisopentanyl)adenine;Heterodendrin;Lotaustralin;Mycosporine M+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=XXFACTAYGKKOQB-ZETCQYMHSA-N;NA;InChIKey=WEWBWVMTOYUPHH-UHFFFAOYNA-N;NA 242.1007 23.9 4;4;4;4 242.1478_102.4 97115.7 0 86003.2 55341.7 71714 267124 180845.2 73766.1 99406.8 238355.1 190132.9 97719.4 90876.8 30160.1 88621.6 88750 57973.8 108953.2 125266.4 169437.8 199329.7 153207.8 59823 113430.2 107940.2 134725.8 82677.4 65239.7 176837.7 180808.6 92079.9 100847.3 20919.4 126493 97321.8 118320.7 225987.1 103517.4 54112.5 135446.6 0 145233.3 168526.8 104067.6 162028.7 117571.1 79672.5 73645.3 137749.2 53531.2 0 51738.6 70470.2 57274.1 149117.1 101582 193836.6 190214.3 78631.9 0 133204.7 0 103064.8 88721.8 107137.5 177786.8 99671.5 53218 130811.5 238930.6 116162 177179.3 89518 63393.4 71828.4 77926.7 158974.9 163015.9 76780.1 123790 52328.8 92100.9 189987 0 197965.4 98825.4 200497.2 39372 0 144275.2 0 0 0 0 130310.5 84745.9 196569.9 56116.4 0 39026.7 0 54123.5 37827.9 0 190492.7 114788.2 161741.9 103821.1 185703.1 125047.1 123047.6 130599.7 222263.2 86806.8 206413.6 66158.5 193403 84027.3 58724.5 216480.3 0 181933.1 94140.3 55094.1 110529.1 116351.1 144786.1 0 134462.3 63193.3 20344.8 199599.6 106056 80928.7 32677.4 129395.3 149360.9 0 116073.5 148738.1 85643.4 170138.4 33671.4 0 127335.3 144808.5 0 0 79122.7 0 71412 0 104167.5 0 104709.6 0 90450 0 0 83869.4 120439.8 150830.1 66033.4 143258.2 0 81169.4 162682 105412.1 225001.1 122420.2 120772 69791.1 0 31589.7 0 0 101921.6 52208 206716.9 127910.8 184878.4 84946 78573.7 116529 96972.1 92742.7 173831 108542.4 235020.3 0 0 63333.1 157211.3 56428.3 217334.5 0 82112 106062 0 99501.1 97567.1 41826.8 114604.7 179366.7 0 99630 80876.3 70344.4 176324.1 175084.3 108649.7 86185 120335.2 132099.8 115900.6 150308.3 319063.1 110516.5 91729.6 96749.2 166225.8 99476.8 48447.8 90803.9 160659 105171.7 63479.2 241482.8 0 0 118701.8 0 63391.7 0 0 119283.3 0 0 93068.8 127835.2 0 60839.3 71824.4 0 0 0 0 242.1478_102.4 - - - - - 242.1478 102.4 4 242.1479_51.5 216634.3 0 0 0 0 148506.5 112650.7 79084.9 266314.7 357857.1 143247.7 140939.3 51454 0 60844.7 0 0 57229.9 222530.2 143377.2 159894.6 93192 102322.8 119133.6 102489 0 0 669482 167051.3 211890.2 0 821547.8 18670.4 106153.6 67296.5 0 99681.3 228284.4 0 24011 1175413.5 51190 54435.7 27649.3 311140 252534.4 0 105881.4 0 0 0 0 0 0 228744.6 0 235492.8 0 41745.2 16779.2 91489.6 186662.6 293256.2 308582.5 163733.1 23717.7 0 0 223298 495588.6 66577.9 284345.4 114911.5 0 0 0 786742.7 291751 117055.6 269568.1 0 383250.7 633316.6 14444.4 397459.7 157951.7 512356.5 185493.4 0 57045.7 0 0 0 0 21489.8 122831.9 170916.5 0 0 0 0 669405.6 186612.6 0 172193.1 1504592.4 201150.4 72624.9 234561.6 167066.9 582676.1 31399.8 296752.2 0 152516.9 106555.1 110793 310590 73379 81774.8 0 101366 64257.2 0 265935.9 115476.3 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432647.9 1053328.8 784315.2 1798451.1 1131550.7 525948 465816.1 1081510.8 1595473.3 1500838.9 624975.7 1821797.7 407783.8 785525.4 735797.2 0 1149837.5 927083.9 460926.9 873368.9 1491121.2 926143.3 402510.4 597190.1 452987.1 382646.4 1772695 830673.4 1026024.2 644539.6 399679.1 463076.4 0 435903.9 808466.5 586019.2 1493724.5 57635 0 1059446.2 937253.7 588565.2 550984.3 559919.4 592943.2 579194 511998.1 532090.1 236335.7 1187048.2 267799.8 657436.8 404930 431247 1041188.8 909609.3 635321 586026.1 947596.3 967576.3 1964513.4 937132.9 895335.9 1385885.6 572926.3 577249.2 1051475.7 497814.4 545262.8 504138.4 487813.6 1053914.6 529346.3 1996872.3 792888.4 2446005.1 622245.1 493299.5 1021059.6 810900.8 759128.9 685047 890049.6 553853.5 712024.1 286204.1 495209.2 1145540 1174609.9 1129735.7 476850.3 705637.7 630727.8 564445.6 601895.1 584256.8 577677.9 1289813.8 1207196 469447.9 871433.4 694281 538194 556764.9 534024.3 682408.6 928327.2 1088513.1 512742 667233.9 350697.6 2765920 657123.9 674333.7 942576.4 1466109.3 798814.5 559756.5 527180.8 1222134.8 1313600.7 723994 385514.8 634727.1 295285.9 1214643.4 604114.7 823043.3 1011407.1 0 713515.5 63447.1 890775.5 1131833.3 824379.8 0 1301492.8 565200.8 574922.6 546473.8 616622 505151.5 242.1842_112.3 - - - - - 242.1842 112.3 4 242.2207_239 8296199.1 11017785.6 10795212 10196065.5 14382017.8 11389910.7 5970946 8423874.1 11509157.2 31930661.9 20256661.1 10467202.6 12922956.9 9938035.9 12098273.9 9573153.9 10449111.5 14228030.9 23031204.9 21140947.6 37859829.5 10781030.5 5576929.1 8402697.2 17430890 10496553.3 10064889.2 21509678.6 12721351.6 17696560.2 13149321.5 10616233.6 19300812.8 15340188.4 7911974 12832362.9 13645232.6 16419126.9 7562830.8 19004566.1 4725740.7 13037051 24464255.3 14705072.7 18854756.3 8065482.4 12578033 10114353 9519463.4 9159590.5 7740437.6 7814300.2 13679450.7 13411895.7 16850697.5 9492004 21999329.9 19086803.4 10073999.2 14543083.7 24365624.7 24559920.5 8100110.1 24143073.7 25067226.7 12624363.9 6323901.4 6882492.4 15903454.2 17171106 25919758.9 15418113.5 8470169.6 9586015.7 10372061 10648895.2 6715309.3 9341502.4 13690773.4 24529344.5 9949663.8 15729494.2 20316073.8 10885538.2 9011356.4 5160609.1 10973977.6 8810125.3 13287140.5 11517663.1 7044371.2 8637706.3 9732986.1 7577993.9 14286754.8 11397080.1 33836682.5 11674022.2 11881062.4 7557733.4 6580448.8 11733537.9 11517575 6262677.3 21374807.1 7159900.4 17460790.6 14916215.2 19635447.9 19674734.8 10223204.3 15897319.6 18700554.4 9444038.3 21264140.7 9093771.6 24884977.2 10016497.9 26575589.3 14790806.5 4325179.9 15589622.2 15016595.9 14218216 18480010.3 25508149 10139216.1 10221004.3 9449864.5 9331111.5 7638715.2 27049192.3 19422112.6 21122469.8 14234148.5 12865831.9 11230744.9 4193850 15261493 15644369.9 6497562.8 18878373.5 6605355.7 3869730.7 10821875.2 18105964 11977576.4 12114943.5 6966310.9 6729256.8 10750511.3 10096500.1 5493977 6736265.9 14704316.3 13351013.1 15001228.1 14257739.5 12634768.8 20708202.3 10020241.3 8712819.4 8938354.9 23799562.2 17335931.5 17355041.1 17336386.2 21750787.6 21352446.4 12821917.4 14623327 4044559.3 7200100.3 11860417.8 10284004.2 4262294.6 20673221.5 9343016.8 27518269 15226582.3 23416991.8 7542725.4 11666776.8 13870594.6 20085611.1 17457017.2 12982443.1 5654341.1 6454504.2 21406640.8 3471611.1 15465727.7 11326645.4 21165205.3 24375519.8 10625294 13842730 8853097.3 5396183.9 11508679.1 10230120.8 9915750.1 22382826.8 21816646.8 10647182 13217640.2 18609758 10753191.3 4941713.3 13491115.8 10383042.9 19327710.8 17383303.5 13321839 13747599.4 9221717.7 25989719.1 9867081.1 13835753.8 15284045 16376280.8 15326630.1 9499406 9668835.1 17470528.3 16413530.8 11249976.2 7458171 25690082.8 11697580.1 17958822.1 19276380.7 13108361.8 23101829.9 3554575.2 13112115.3 2834968.7 18452738.7 15608410 16799253.1 2368748 24109482.5 6346170.1 8517960.9 8945879.9 5597829.4 5919834.6 242.2207_239 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid M_[-0];M_[-0] Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 242.2207 239 2;2 242.3416_241.2 3856149.3 874887.8 1070861.8 1401231 954579.2 1204063.7 688701.2 843300.5 4034875.8 2436832.7 1578382 1277659.8 1156574.4 663135.3 1006654.2 1218330.3 1250724.8 1407269.1 2953279.8 2478617.1 2921874.4 1441544.6 687766.3 1063648.8 1390475 1014512.4 1055029.8 1169512.5 1789801.1 1540762.4 1657542 1025613.6 2338023.3 1905749.7 889612.3 1481983.6 1525124.8 1293874.5 603242.5 1379454.7 406344.6 1517082.4 2102347.9 1517702.2 1457537.4 733816 1478623.4 787027.1 1000860.5 970766.5 949738 829972.6 1014335.4 1402100.4 1323510.6 1110333.2 2199850.4 1992262.3 920729 1155922.4 1194042.7 1665061.4 856959.2 813320.5 1058941.5 2496173.3 623335.6 902648.4 2067662.6 3235366.2 1580064 2445136.5 948688.2 2040874.4 945048.5 1016649.6 390467.5 997477 1956216.1 2534995.4 1854073.9 1464115.9 1744992 879472.5 1202897.7 349566.7 1470042.4 617412.8 1080676.2 1973350.7 535226.4 1248765.9 951635.7 1088358 1935707.4 2080916.5 3755039.6 1409486.6 1193003.6 742555.9 800646.6 1026401.7 1059998.8 478037.3 3645705.2 1787521.6 2011950.4 1280070 2812956.3 2057888.8 664810.6 936372.4 2360014.6 1320808.3 2899282.6 591435.2 2299932.2 1303106.6 1594971 1805366.6 187861.3 1884084.4 1612633.1 1152400.5 2065354.3 2500888.2 1682283.2 1021466.3 1501844.2 1258867.6 477801.3 2963475.4 1535107.2 1417811 1161200.8 659418.2 1296519 0 1634643.5 2033990.3 653715.3 1417659.7 242921.4 372725.2 1298487.5 1500407.7 1139771.3 1395725 880120.9 1043048.4 1487465.4 1704984.6 673965.5 472084.3 2097736.8 650693.7 1490147.1 995920 867941.2 1334252.9 869274.2 813845.9 1228685 2671109.6 1522608.2 2193946.1 1999567.6 2241898.4 799276.9 1036913.1 1542164 722131.7 774417.6 1439369.5 1408448.2 767682 2932779.8 675343.5 3391470.1 1381556 1297356 566742.6 1034974.8 2641257.3 2319273.5 1128116.9 1343114 1168087.2 841902.7 1655554.2 274317.1 988841.1 2225183.4 2758068.3 2435870.5 820004 1764204.9 1558457.9 957574 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497385 515875.9 489276.5 469119.3 364074.9 461980.4 589257.9 395049.2 459169.1 297645.7 446077 594618.9 632714.1 498179.9 429013.8 424106 636782.1 266086.4 541565.5 403394.4 601454.4 526731.1 574146.7 518699.7 510166.8 600399.2 501617.5 475922.3 494647 494006.2 387973 418204.1 527725.7 441129.5 267106.6 251503.6 195741.5 965173.9 1077471.3 1043142.6 228600.2 792825 203055 301956.1 172702.9 0 623428.2 718739.3 1510480.5 1153490.7 1529833 1952345.2 1063363.5 666810.7 369592.5 1175255.2 412302.5 74502.9 0 193379.7 412344.1 757732.7 1199074.8 888601.6 0 203173.7 1074420.4 1043256.1 530752.8 599898.1 739758.4 725095 1107212.4 260652.9 356414.7 653211.7 901297.5 632871.2 92376.7 682516.8 0 261753.6 0 751668.4 636710.8 1295609.3 1572476.8 780919.6 1954146.7 1458721.9 1073213.8 733117.2 994435.8 761243.8 1001958.6 249776.6 616111.6 0 387547.4 446491.3 484966.1 8849.1 561213.3 0 349165.3 781029.8 42526.2 990236.4 637608.2 451906 0 383010.7 149355.1 0 58390.4 415003.1 0 698849.5 0 1049219.3 1251163.2 0 167030.2 523132.2 0 131937 481885.2 0 235844.9 53534.6 76399.9 236028.5 413928.4 715960.1 222741.6 0 1092547.2 0 532799.4 492736 0 635456.6 0 336545.9 9302.1 66034.4 202199 1040203 0 1125543.6 0 1246373.4 690999.5 1313221.3 1164685.8 390943.5 176210.4 500425.9 79321.2 846219 1364629.3 0 0 524630.3 657027.2 587549.9 800937.3 2168145.6 23759.4 1357177.7 546619.1 727882.8 603427.3 344408.8 106000.3 257892.3 2131925.9 727066.1 878723 32873 503156.4 422747.8 167124.2 409734.7 56916 1501662.1 136033 740316.7 526007.9 0 774357.6 757315.4 571168.6 537118 1065838.1 0 595621.3 139777.3 457278.9 1323905.5 877991.3 506094.9 124836.4 545808.5 0 0 132038.1 783249.9 0 716479.4 0 932752.9 736749.3 595082.3 1143128 155723.7 386234.5 559044.4 32458.3 987460.7 1735195.2 1417269.4 836386.5 851966.6 1096735.7 1926537.6 841169.1 1912244.9 492315 0 243.0096_164.1 C17210;C17212;C18430 2-(2-Methylthio)ethylmalic acid;2-(2-Methylthio)ethylmalate;3-(2-Methylthio)ethylmalic acid;3-(2-Methylthio)ethylmalate;Flufenoxuron M+Cl;M+Cl;M-2H Multiple NA;NA;NA 243.0096 164.1 4;4;4 243.0096_293.5 4009745.3 978231.3 987269.2 1201109.8 754557.3 612827.7 416680 830403.7 732717 785290.9 634645.1 373239.4 614513.1 578085.3 658140.1 705528.1 795513.3 576758.7 625356.9 524974.8 677650.9 716374.2 693509.3 563110 527466.5 614760.2 530578.5 546465.3 453039.8 451179.9 501479.4 566396.9 693855.8 669152.7 740432.9 748350.7 944831.9 663677.8 483947 520985.6 550171.3 614844.2 412609.6 460819.4 733327.1 654689.8 506070.8 502653.6 523999.7 480178.6 613730.8 1430445.8 1178257.1 978380.5 647442.4 759590.6 728454.7 1247349.5 1029567.2 758445.8 391984 1035425.5 316837.4 326073 267265.2 158837.7 740575.7 1037435.4 712885.3 676754.7 1250864.8 373829.7 762404.8 1306743.4 755882.5 441079.9 1171183.5 443481.5 345200.7 637848.5 845852.9 442470.3 418384.2 453025.7 1400846.4 415133 904064.1 635443.9 848826.5 1194362.2 283638.9 114724.7 732605.8 399019.7 149574 106343.8 12691.9 934470 190188.1 407731.5 409334.3 297116.4 447126.6 441870.4 1064172.2 470965.8 397881.1 704640.8 947607.6 439384.2 896208.2 853397.6 396265 564822.9 2220111.7 1148950 250871.2 338687.8 237839.8 584507.4 345025.7 518940.2 239288.2 281043.3 1005852.5 563264.4 569624.1 278965.2 349615.8 882400.6 892993.3 0 1100102 0 420266.9 0 538240.4 2053444.6 475892.8 828907.4 409036.1 343307.4 329224.8 408517.2 279145.2 1662559.4 524299 572225.4 625192.4 313027.5 289409.1 274943.7 241648.8 1121320.5 0 223156.7 0 324041.8 1258614.6 330427.8 810441.8 294073.6 128781.1 193889.1 249037.6 0 724654.2 907311.9 633506.5 204168.1 266498.7 429818.7 467325.8 416029.8 1554362.8 270878.5 425036.5 702406.2 0 1647758.2 1880671.1 159803.7 1549677.6 1466260.7 785527.2 557474.7 243590.9 1486442.3 449513.9 1001568.4 761469.5 1036699.1 798466.4 1427159.7 0 110404 555599 495161.5 817011.6 355567.7 554151 1062056.1 99962.7 827065.1 1201685.9 363235.4 452758.3 1081895.7 1079795.4 341834.9 1047425.4 2080655.4 639530.3 179970.1 0 575686.4 1139677.3 699287.6 1277960.2 449956.7 342350.6 311345.3 1021621.2 335743.3 336783.5 1895373.5 510150.2 333655.2 266426.8 118842.6 445048.9 390451.6 117485.5 441549.1 468807.9 688697.8 452320.4 163242.7 304970.5 259637.7 533356.9 721392.8 1548285.9 1520260.7 263033 939240.5 1436450.6 243.0096_293.5 C17210;C17212;C18430 2-(2-Methylthio)ethylmalic acid;2-(2-Methylthio)ethylmalate;3-(2-Methylthio)ethylmalic acid;3-(2-Methylthio)ethylmalate;Flufenoxuron M+Cl;M+Cl;M-2H Multiple NA;NA;NA 243.0096 293.5 4;4;4 243.019_35.4 2809569.3 2887983.9 1007380.2 3665590.4 1305851.1 0 0 0 0 0 1778713.4 368298.4 146724.8 0 0 0 842447.4 0 0 112982.2 0 0 489302.7 562223.4 557868.6 0 0 2400348.7 0 559112.4 977745 0 580068.6 0 0 0 0 7629.3 0 0 1196422.4 0 0 1522723.1 2451031.2 1209405.3 1003501.2 1453579.8 0 0 589249.6 0 0 254525.3 0 1929040.3 0 305567.3 803745.7 73636.2 0 1932551.1 1899924.9 1942980.6 931681.9 254829.4 548833 1467608.4 2438255 1953080.2 1910025.6 1895765.6 916757 1503503.6 989033.7 0 0 1380136.1 794048.7 1932245.2 717607.4 433670.4 987496.3 166103.9 2640087.2 1730708.6 1662650.8 2073993.6 2254545.9 0 1767704.3 1384260.9 0 1135402.2 579296.2 580651.8 1040897.2 3086442.9 2984200.1 2502276.5 0 0 0 249589.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1489740.1 0 0 276827.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553227.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1684833.2 0 0 0 1146297.3 0 0 0 0 0 0 0 0 0 0 1260323.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260175.3 0 0 0 0 0 243.019_35.4 C07668 Apraclonidine M-H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 243.019 35.4 3 243.0332_38 1733493.5 5220468.5 5137351.4 4117334.3 1583065.6 0 8731461.3 2175621.6 4299455.3 1008724.2 0 0 0 0 2022267.2 1805408.4 1617569.6 3280055.5 911420.5 891901.3 2770506.7 2198303.7 8793697 921490.1 551797 8467875.2 6476228 0 446919.7 0 2282044.8 6284666 0 1932920.9 557651.7 0 978706.6 4749574.4 0 0 2648699.9 0 5058056.1 992507.9 0 0 3298700.7 0 0 3490483.3 5271686.3 5254333 3608127.6 4613301.2 5412718.9 0 1314404.7 1177293.8 0 3092212.6 9667195.2 1624050 0 3801005.1 11111453.6 1729216.7 0 982396.6 0 1664364.1 1320566.9 116840.5 9998210.6 600714.5 3952908.7 3491197.7 0 11060854.1 860605.3 1695854.3 4144692.9 1371797.8 1790993.7 0 3732408.3 0 4633994.5 1314359.7 4278499.7 394105.8 0 5223252.8 0 0 0 657258.4 461749.4 4503218.9 2530140.6 2970453 4086463.8 2208434.9 4114500.4 0 918538.3 1262814.4 91561.8 599236.3 0 3976111.9 5816071.6 1922506.5 6566270.8 54724 0 9123115.7 0 684408.5 0 799434.1 0 1140343.8 798117.8 2971641.5 0 0 1129553.3 313669 0 2828795.4 0 9676611.3 0 4532967.2 0 7577092.7 0 0 0 0 2807764.7 11322329.6 0 0 4149235.7 0 3180346.1 4156759.8 4522882 3267671.5 2320760.3 2414734.2 1361568.3 0 0 0 9916807.4 1599433.1 1530035.6 1517303.8 1311598.9 1900956.7 1420500.2 1759632.4 1680255 3360489.8 0 1686305.5 1538422.6 10504485.5 1520181.5 1995208.9 1439529.6 2867187 2332497 2313876.8 1504313.9 1310186.7 3865362.6 1481497.5 1502150.5 1658021.3 1471850.4 2487124.6 3097988.9 14748030.4 6361505.9 2543629.3 2940237.1 1306715.9 1583159.3 12609375 1934264.9 3200170.8 5763069.4 0 3586236.3 3176168 2295917.4 6081468.4 5166973.3 4077143.4 2428991.7 0 0 3510265.1 0 0 0 0 0 0 0 620251 0 0 0 1054633.6 1160627.7 0 0 1696681.2 5961468.7 5722414.6 161116.6 8232208.4 2509916 0 0 0 0 0 1359865.2 0 1193385.4 0 0 10383017.3 0 0 2172798.7 2115368.4 1910836.5 2772496 4284087.7 2840361.1 3945720 243.0332_38 C17214;C17215 2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+Na-2H;M+Na-2H Multiple NA;NA 243.0332 38 4;4 243.0623_23.6 4209536 3088856.3 3624248.2 2598699.8 7737177.1 5410575.4 9740262.5 9131430.8 8719526.9 6906987.4 7096336.1 5938185.2 8401308.3 7944256.5 6166100.4 6435448 5748493.7 8863784 7573925.1 6045798.1 7517346 5318481.9 8247447.8 6572854.2 4546922.1 1933105 3464688.2 8391426.9 5394376.2 5404163.4 5172382.3 6717998.9 7727408.7 8579528.3 7485939.4 7528545.7 7212367.1 4447062.8 9803566.1 8147492.6 4936265.5 4584315.4 5536048.8 5744050.2 7283490.2 5867828 6218818.3 7829481.2 2923451.3 2047607.8 3846198 4983595.9 3257939.5 3245586.3 8025732 5170537.3 2490158 3750999.1 8320980.3 4776130.5 7707204.3 5769188.3 5286889.4 6450068.8 7346396.3 8216567.9 4788882.9 7016642 8301947.9 7252062.8 4294576.3 11014589.1 5624757.1 7751476.1 2622859 3599887.7 10107713.8 6527795 6631488.2 6418160.6 4598692.6 6396100.2 8190327.7 6656986.1 7623082.3 5308985.2 8750695.2 7333917.2 4352067.8 6864977.8 6859071.2 6717272.1 8318404.5 6929184.1 5843953.4 5969031.3 8811373.8 2767412.4 3370933.2 4034103.4 4545560 2808189.4 3045003.1 7839600.3 6690989.8 5727837.4 6196322.8 8014988.5 6103831.9 6040675.6 7378344.1 3274959 7710491.8 5873057.2 7695110.8 5692833.7 7895359.7 6158587.6 8102534.6 6256134.7 5536882.6 6860483.7 8269523.3 3714638.8 7304517 9963363.5 4193642.4 7880723.9 7967461.7 5985977.7 7547412.8 7589422.7 8003944.6 5289399.7 6860340.6 7242871.7 6092069.6 2653925.8 6454432.2 7766270.7 8991681.3 6829370.8 5754579.9 6684128 8552559.1 8275189 3226198.8 1587241.1 4387134.2 4983387.1 3268537.1 1090273.7 10863097.3 6476942.3 6250041.8 4942521.5 4993031.1 5923963.6 6089962.1 4945945.2 5287433.2 9546590.6 8514950.2 9217312.3 5112851.4 6556665.6 5823300.1 5602306.4 5722048.3 4510506.4 6532748.2 5489001.6 5248392.1 2709672.8 2775307.5 7251028.2 8257221.8 6210955.1 7390379.1 7632947.9 5918707.2 8360966.4 5435626.3 6820885.4 7125763.1 6537275.9 7183784.3 4622127.6 9369019.4 7135358.9 8323653.9 6827250.6 9926306.1 7587191.8 6616311.2 7277933.1 4639899.1 2846777.1 3468604.5 4378718.1 3550262.8 3341515.7 5244671.5 6410909.7 8463760.3 5779135 7145368.4 7010249.5 8183874 6154432.3 7655870.3 8262648.2 7422270.3 8385523.4 10225865.4 5648918.2 6904866.6 6279684.1 5442296.2 6335374.7 5830345.2 6867462.9 3279207 2836689 6141690.3 5020047.9 7091908.4 9861012.1 5676253.5 9464439.3 7403921.9 11126418.7 5694866.6 5896314.8 2742373.4 5058138.7 5712850.2 5169641.8 5665663.7 6959621 7302561.3 8918240.2 6049360 2847111.2 3251436.6 4769246.4 3127576.8 243.0623_23.6 C00299;C02067;C16745 Uridine;Pseudouridine;Spongouridine M-H;M-H;M-H Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N;NA 243.0623 23.6 2;2;2 243.0772_40.6 0 0 0 0 0 0 0 0 0 703803.6 0 0 0 0 947018.9 0 0 0 0 0 0 0 0 0 1451369.8 0 0 0 0 0 0 0 2461786.8 0 0 2874168.4 0 1119271 0 0 0 0 2598167.3 0 0 528376.3 0 0 0 0 0 0 0 0 0 0 0 0 0 738592 0 855582.5 0 838913.2 1692480 0 0 2299404.1 0 736073.5 2692525.3 785588.5 812732.8 2173139.2 0 0 0 877420.7 1461191 814502.5 0 0 0 0 829161.4 0 839403 0 776996.4 0 0 0 2173278.2 1788075.4 0 2036445.9 4412789.3 0 0 0 0 0 0 0 0 0 0 0 2264866.5 0 0 0 0 0 0 0 0 1436150.8 0 1138174.4 0 1624168.1 0 0 0 0 0 0 0 0 0 0 1941896.6 0 0 0 0 0 0 2283757.7 0 0 0 362203.5 0 0 0 0 0 0 0 0 0 0 2828803.1 0 0 0 0 0 1047167.9 0 0 0 1748469.8 3504667.7 1821026.1 0 0 1016041.9 0 0 1506457.3 0 0 0 0 0 1924290.8 0 0 0 0 0 0 1124208.5 36414.8 0 0 0 0 1393329.6 0 0 1303937.8 0 0 0 0 0 0 0 0 2150438.5 0 0 0 0 0 0 0 437954.8 0 988868.7 1745737.2 603254.9 2137001.8 0 0 0 0 0 1114373.7 0 2736560.7 0 0 1478476.3 0 0 0 0 0 0 0 0 0 2557099.4 0 0 0 1881371.7 0 0 0 0 0 243.0772_40.6 C04543 Buthionine sulfoximine;S-Butyl-DL-homocysteine-SR-sulfoximine M+Na-2H Unique NA 243.0772 40.6 4 243.1026_185.2 0 0 0 0 0 0 0 0 0 0 2730473 0 0 0 938726.9 0 0 0 0 0 0 1248702.7 0 2351752.6 0 0 0 2039227.6 0 0 0 0 0 0 0 203874.3 0 173320.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1244563.9 135202.9 0 3292150.7 195911.6 89687 2737372.7 0 0 752786.3 790004.6 1623708.3 0 1444133.1 0 0 0 0 1240906.6 0 0 0 1965934.9 0 0 0 0 0 0 0 0 0 2738079.7 0 2225749.6 269700.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271936.5 0 0 0 0 415570.3 0 2224641 0 0 0 0 0 0 0 0 0 0 0 0 2239283.4 0 0 0 0 2879091.1 1452955.7 0 0 0 0 0 0 325424.5 0 0 0 0 0 0 0 0 0 2183266.8 0 0 0 0 0 0 0 0 0 0 665208.8 0 0 0 0 0 0 1358572.6 0 0 0 0 0 1018709.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057603.3 477692.2 0 0 1457515.7 0 1358821.7 0 0 0 0 0 1893002.8 0 3130304.7 0 0 0 0 0 0 0 0 1309076.3 0 0 0 0 0 0 1063691 0 0 0 53905 0 0 0 0 0 0 0 0 0 243.1026_185.2 C09280;C09404;C10247;C13626;C13629;C13631;C17425 Osthol;Encelin;Batatasin IV;3-2-(2-Hydroxyphenyl)ethyl-5-methoxyphenol;5-Hydroxybisphenol A;5-Hydroxybisphenol;BPAcatechol;12-Bis(4-hydroxyphenyl)-2-propanol;22-Bis(4-hydroxyphenyl)-1-propanol;Linderalactone M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LXMUZMFQJGRVFW-UHFFFAOYNA-N;InChIKey=IUMFLNFLJUUODE-UHFFFAOYSA-N;NA;NA;NA;NA 243.1026 185.2 3;3;3;3;3;3;3 243.1239_145.8 278792.4 257819.1 435062 312053.6 201364.9 185389.1 172899.1 142925.7 307411.6 175035.3 282784.7 190925.3 176881.5 182891.5 1055203.5 131886.3 201799.4 165828.8 219199.4 267185.4 246561.2 215648.2 136928.7 241617.3 187977 272288.1 204619.6 315641.7 223138.6 320166.2 326862.6 126859.8 226120 366657.2 370622.7 306230.3 320250.3 234086.9 214081.9 169728.6 191657.5 249644.7 258066.6 277771.9 202964.4 249120.8 155073.2 0 164747.4 189577.2 200582.5 229617.2 231727 217783.6 368238.1 284976.9 251154.7 244677.4 67389 199008.4 197285.5 251611.1 315750.3 377560.5 301363.4 152851.2 214436.1 94274.7 209921.3 272621.8 208029.7 220214.4 215813.3 202998.9 329368.2 271183 750924.9 215777.8 202063.8 164352.2 164627.7 190452 213676.5 199151 306986.7 268624.5 198641.7 194362 152275.8 199822.8 897538.7 225914.3 250040.3 192209.4 253793.7 285153.9 165541.8 271803.7 144759.4 264838.3 172847.6 357603.3 321242.1 361290.6 289838.1 220146.1 278919.9 193725.6 128462.1 252258.2 192118.5 121778.4 90582 235209.5 54528 318645.5 348426.6 226925.5 479109.1 368442.5 195815 159417.4 418883.1 117689.6 288022.4 410913.1 239537.8 101559.3 383068.6 188435 435388.7 314714.9 289601.4 342416.9 433350.2 0 461503.9 384470.9 116594 0 264782 127842.8 311732.1 249870.9 180455.7 257312.1 174777.7 119650 147490.8 257874.5 248130.3 257156.1 81176.7 188758.5 54734.6 228611.1 471036.2 292105.6 112696 167313.8 195291.8 179642.8 385482.9 190760.4 394169.7 93074.8 206868.7 71043.9 511256.2 226349.9 313291.1 252290.5 191948.2 418410.7 106660.8 152778.4 466840.4 158842.4 454822.1 323657.6 441955 187854.6 378659.1 208623.9 302630.3 67959.9 466925.6 179838 226887.3 208170.9 201463 279097.1 227428.1 272714.2 453352.5 277642.9 596.2 187803.9 0 171152.5 168574.7 301204.5 573226.6 239586.8 231050.9 248688.7 64047.7 188518.8 86933.4 361804.6 375529.6 54453.9 405528.8 281704.4 196807.5 102990.7 193143.1 338913.8 127413.2 146013.1 177888.5 148554 183960.5 179336.1 454128.7 219618.8 91916.8 257679.2 278478.1 69202.7 175838.3 408665.5 202513.2 135257.5 149384 296916.1 495221.1 526881.2 268046.7 265785 477493.7 170405 160693.8 247010.6 308739.7 352969.7 418750.4 243.1239_145.8 - - - - - 243.1239 145.8 4 243.1602_152.3 1376400.4 1084164.7 1102872.8 939786.1 1024242.8 1303425.4 895975.5 799374.6 982773.6 3694909.8 1927182.5 763988.3 840938.3 764600.6 855177.4 1275666 1010919.1 1434966 1670129.9 2763809.3 3100034.1 1709917.4 994783.4 883266.1 1203905 1064769.4 1042278.9 1458198 1754706.7 2630927.6 1167731.6 913595 2020533.8 1265465.8 747106.3 1285326.8 1794737.4 1303687.2 961420.5 1646402.5 371403.6 1091189.6 2543815.2 1518942.1 1418471.6 989819.7 1312713.3 1025236.8 1036227.9 961863 656804.2 1262347.1 1321772.9 1232606.9 434643.5 937625.9 1659097.9 2186974.7 397864.4 1246532.9 1779795.6 2313234.9 1104152.1 1423555.6 927794.6 2288911.8 980488.9 550215.4 1024787.6 1848740 1763314.2 3658750.8 1298458.6 2313785.5 1260721.4 1241987.8 858333.2 1372733.1 1742295.1 959285.3 1335177.6 995721.6 1505550.2 873711.8 475789.2 820345.7 702246.2 808852.1 1624585.2 735772.8 1143413.1 963148.5 1498392.4 690606 1454834.2 1278876.4 2986127.8 1289014.2 1301659.3 884513.2 953225.6 1165929.3 1152303.5 839277.3 2260020.3 1289501.6 1593611.8 1443770.5 2436781.1 2424032.1 896320.5 647307.3 2386172.6 1003449.1 2657331.9 1249554.8 3085583.9 887157.7 1349008.4 958512.8 380015.2 1966285.5 1546842.7 1097594 2054386.8 1405505.7 855641.2 1197480.7 923126.9 1083300.5 908333.1 2785618.1 1980784.8 1236269.9 923548.6 877001.9 1290694 677463.1 1058925.5 1241715.9 1241048 1539703.3 581378 438992 2030597.8 1392236.8 966181.3 1472433 876213.8 805837.4 869644.8 915303.7 1171267 714910.5 1178618.1 838584.4 1622660.2 789913.2 751376.5 2204826.2 1115282.4 1217556.2 1300841.3 2057388.6 1655597.4 2064407.4 1646128 1278970.9 2121272.6 1409614.4 653282.6 800710.5 890524.4 1211693.3 1132881.9 948214.4 2291270.2 1227842.7 2222921.5 900752.3 4292478.2 1111319.8 534695.4 1504121.2 1904682.2 1199975.4 998332.7 1115599.1 980495.9 1198334.5 424208.2 1157077.4 1725055.5 2072350 1868931.5 937597.9 1562902.8 1212541.1 973029.9 821983.3 1211435.8 1299070.6 1523133.2 2169184.8 1103709.6 928816 1350012 1205726.7 1133951.9 1429523.6 1391548.6 1662165.9 540721 1330975.3 1491432.4 621190.3 4152354.7 1305819.8 1013256 1787753.4 2402326.6 1780642.6 1085838.6 1024061.5 2046409.9 1389343.1 546635.6 1019738.1 1411251.4 535680.9 1920027.6 1176277.5 1317362 1538077.8 915779.2 706145.2 130542.6 1152762.7 1905076.4 1791943.1 416616.4 2341003.2 1256327.1 1214162.4 1036335.2 1127064.8 1452266.3 243.1602_152.3 C14401;C19386 24-Diaminotoluene;25-Diaminotoluene;2-Methyl-14-benzenediamine 2M-H;2M-H Multiple InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N;NA 243.1602 152.3 4;4 243.1795_54.2 0 422725 249931.9 248768.3 214509.2 137067.4 0 0 0 97400 1057192.7 78359.1 0 221813.6 0 0 0 206090.7 0 0 0 1017314.9 368114 0 79140.5 152413.5 140494.9 0 52312 0 487842.9 1022940.3 0 184149.9 135632.8 695812.6 0 105099.8 98339.1 0 300019.1 84697.1 0 0 0 674305.6 0 45430.1 190211.8 115030 0 0 389597.8 18579.1 354075.1 261674.5 9698.2 713014.8 161328.8 0 859173.6 0 18222.9 0 0 0 0 293726.5 947116.6 254259.6 1130857.9 363685.7 0 36553 681344 80402.6 125483.8 0 410146.9 63905.4 280955.2 280749.4 109118.7 72719.4 452046.5 682484 169133.6 0 0 374784.9 378162.9 0 0 175840.6 0 0 176048.8 5184.5 10394.6 338645.2 538225.9 502115.5 0 1526697.3 353784.5 0 0 0 415892.6 0 0 322866.5 0 144235.9 0 80899.5 204873.2 0 231802.6 0 0 0 0 324579.6 802691.5 79723 0 0 213899.9 0 0 672305.9 95351.2 0 79458.1 206125.3 103289.1 0 0 0 0 235429.9 148083.1 205512.8 0 0 775528.7 767181.6 123230.4 853282.4 318649 137679.7 152569.6 0 0 55953.5 841383.5 0 0 0 0 0 0 142529.7 0 0 0 0 0 0 0 142990.1 0 203882.7 80778 0 0 185292.5 0 87691.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426412.3 396598.4 518347.5 190976.4 0 0 0 51714.1 192121.9 0 757609 0 0 0 447940.6 0 0 0 0 0 0 0 0 0 0 0 225333.6 124927 0 0 0 0 0 0 0 0 680504.4 0 0 0 0 0 0 530421.9 0 68283.3 0 178290.7 123057.7 0 0 243.1795_54.2 - - - - - 243.1795 54.2 4 243.1966_127.3 3266739.5 3292369.4 4071099.5 4057666.8 3440333.9 3171100.6 2246404.5 2540251.3 3812247.8 12638044.8 4537071.6 2253335.6 2578487.6 2243642.4 2269332.7 2665743.1 3797380.7 4707014.7 5325098.7 4794684.4 6231908.9 5784831.2 2681555.9 3424510.3 4186339.9 3547385.1 3913695.8 5697212.8 5207400.6 4765059.6 2747422 3394734.2 4510728.9 3730022.5 1810682 3853174.5 3949856.5 3710648.7 2873317.9 5399976 1898421.1 3182764.8 6023733.7 4494417.4 7663990 2992950.4 4661775 4380179.7 3310967.3 3343799.3 3456294.9 3846312.1 4932494.5 4877858.5 5620071.7 2798215.6 2507191.4 3360290 2665317.4 3453424 2610058.3 7308528.1 3248178.1 4822203.4 4927611.9 5810587.8 2830187.6 2777857 5082031.9 5457275.9 7181381 7965881.7 4681606 4906302.5 4350417.2 4595975.7 1884402.4 3017764.9 4336468 4137622.4 4041898.5 3433355.8 4940921.7 2712810 1309665.1 1125104.2 3088977.9 2686845.6 5093336.6 2997225.8 2197243.2 3134165.1 1138137.1 1909136.1 4380585.4 4940106.3 9091496.7 3844421 3671856.8 3010135.7 3407162.8 3662681.5 3911052.2 2736504.7 5767213.8 2824413 6349211.4 4452995 7250912.2 4347925.9 2651649.6 4018983.1 5641960.5 3158388.9 7396546.4 3274006.8 7887950.7 3657045.6 4647180.5 2574789.3 1892328.7 5651546.7 3973579 3932520.4 4454112.3 6667619.8 3379401.4 2820286.4 2720450.1 2915689.2 2626278.4 7645869.1 4042465.1 5768638.1 3179697.9 2849114.3 2615227.7 1546440.2 2140761 4961954.3 2605654.5 6747138.6 1957087.9 1662443.7 3514970.6 5245826.9 4893391.2 4698276.4 3555011.8 3549449.1 4251513.9 3589142.7 2676406.2 2403427.9 4557813.6 1600189.2 3224985.7 1950088.9 1849273.3 4370524.3 3269529 3150445.2 4328014 5952396.3 4829952.3 6715760 4097853.6 3126960.2 4993440.4 3586929.9 4022023 2614407.9 2152294.2 3994133.4 3627247.2 1485604.7 7189733.1 2618743.7 7753773.8 4807883.5 8985147.6 1366815.9 2254600.4 5156867 5455611.8 4093836.1 5511130.3 2175967.9 2779054.6 3952160.1 2031489.6 3520197.1 4966043.1 6824874.2 6391414.7 3147451.6 5196370 3402499.8 3565348.6 3723848.2 4210402.4 4180405.4 3414067.8 5561443.3 1947574 4494105.7 4066822.7 3350894.5 2363093.1 3958132.4 3851182.5 6580531.6 3481707.1 4954531.5 3247062.3 1098160.2 10184973.3 4300447 4500532.5 2923357.8 5011169.2 2982370.3 3892776.9 3791253.8 4855717.1 5302294.3 3831439.5 2006044.5 4834848.1 1727378.9 4842698.5 2429595 3738671.3 5323134.1 2170334.5 2886284.5 876179.7 5626843.4 5488910.5 3941560.3 942597.5 8332996.2 2882103 4327829.4 4251274.8 3905703.1 4067628.8 243.1966_127.3 C13790 2S-Hydroxytetradecanoic acid;2S-Hydroxytetradecanoate M-H Unique NA 243.1966 127.3 2 243.224_237.3 2811187.9 441357.3 416043.3 923964.4 534294.8 381340.6 539912.9 776078.6 611860.6 1784697.2 867034.2 468884.2 492170 404479.9 496142.2 608489.1 1892366.2 581045 1035814.4 763902.8 1760212 331064.8 641797.8 410566.7 814766 2710576.4 959149.6 849927.3 279544.5 598552.9 1306668.6 317839.9 600053.8 499172.5 167427.4 385943.4 2574454.8 688467.5 140128.5 640533.5 629786.7 489055.9 1074735.3 545515.1 800750.8 413268.9 2543787 281179.7 2977090.3 1042341.1 1768734.8 1678180.2 788383.6 861346.5 857165.4 323293.5 1062068.8 724499.5 232748 743464.6 1520927.7 1393899.5 611233.6 1639783.3 1959116.3 254344 0 3838503.7 717808.2 666729.8 1903978 1112337 1320932.2 315261.1 1130831.7 628311.5 44228.1 168571.1 587239 1845511.4 446749.6 885542.4 1062326.3 220142.6 1018435.2 1018172.8 238136.9 219828 567013.8 600369 1079603.9 752153.6 142400.8 880513.2 394815.9 434565.6 2101135.4 801598.5 560235.7 1356504.3 3278123.3 2606406.6 442180.6 313224.9 2424427.6 1528880.2 706513.9 531148.7 981697.1 632217 462703 674438.3 687786 352060.2 3326628.9 491334.8 918994.5 515624.4 1187109.8 648307.2 596814.8 795348.6 497663.1 695524.3 536644.7 934736 410684.5 436931.2 322478.4 1004330.6 342055.2 807359.6 763738.6 844582.2 606064.5 512465.3 479760.8 0 461275.4 439712.6 536717 703104 297192.2 0 2177207.2 748353.8 1466503.5 392083 1819150.5 767064.1 2124414.2 1735113.8 2561425.1 881876.6 635396.7 458684.9 554872.8 751029.5 533509.5 622683.6 548063.4 392576.2 869261.4 790317.9 706175.9 1324800 505038 393698 810402.7 560334.6 498107.7 438831.8 811671.8 409395.6 0 1126773.5 532171.9 695011.5 1261047.3 937169.1 815028.4 1018964.5 569635.4 4553257.1 695712.8 599852.9 490149 287333.3 2347265 770200.9 358083 729367.4 364602 510198.9 851751.9 889798.4 439823 1390898.1 0 811075.2 1150775.2 788165.9 1495879.2 828339.4 346246.3 584955 678820.4 438620.2 919660.3 522509.6 685678.5 795097.3 590732.3 707153.3 496803.9 549838.4 1603069.3 552005.2 373557.3 521722.5 922724.1 587009.5 1048563.8 4793379.9 475827.3 1220149 779604.3 413883.8 1054614.1 356727.6 617054.7 1183545 1109880.2 1043314.2 0 554841.6 263309.9 550065.4 942645.5 461590.6 531516.7 1082465.5 363139.4 843639 788529.2 2150126.2 2206398.5 243.224_237.3 - - - - - 243.224 237.3 4 243.4953_264.3 1545044.8 693690.4 349973.5 303259.9 1220807.4 1480606.4 1960541.7 517001.3 1260077.7 1897367.3 1775947.1 2003667.2 630642.7 5570203 640108.9 1653757.7 1168530 1910038.3 1594101.2 1252535.7 2582336 6518172.4 493312.3 513333.9 2142651.7 6546689.3 781429 1490646.9 1111881.3 1992741.8 1326708.7 855887.8 1178826.1 2191887.3 368484.2 2133423.4 1482431.4 1630720.4 969099.8 899568.2 3021377.7 933303.7 5203900.7 1786081.5 883981.4 1064693.5 1530444.2 4768988.6 3220411.8 785102.5 22180.1 1124802.3 1177849.9 558663.4 1617490.1 1716295.9 919064.7 909303.2 638150.6 791448.3 1434994.6 1028159.2 1467844.2 817260.2 1031162.6 2132844.8 520361.1 1073980.2 2008253 1464977.9 1292710.3 7071086.1 636971.4 1416061.2 1879633.9 2607712.8 495168.9 997915.5 1686365.9 3330513.9 3495162.3 6154335.2 1580372.2 1248588.8 1525656 1449318.4 1177505.5 660391.4 976251.1 4574073.4 464955 1453363.7 1943210 1340197 1950904.4 1133289.3 9749982.6 2338001.9 1866282.8 440621.9 652645.4 1314386.2 935983.7 528375.8 5615745.1 2881662.7 1130307.8 1528718.1 6586765.3 4139920.4 911485.2 1277345.5 1322078.9 892050.8 8708724.8 536242.3 2054288.3 1344164.5 5431288.8 2392591.7 431095.8 2979526.9 1719331.9 1354966 2504105.5 3649846.8 1649459.4 620877.8 3218821.3 1504770 407279.2 2791831.2 2108014.7 1045839.9 846276.1 690073.7 692361 0 3030317.8 1639720 530763.1 997071.5 375395.6 396933.1 583877.5 2497382.5 524702.1 1410720 536421.2 537129.2 641371 623702.4 1263002.5 1244956.1 6529121.7 2988304.2 730051.4 1394925 739314 1054294.7 1209542.1 265927 1719876.4 2524893.9 1345108.4 8718706.5 2358900.7 1376792.8 792534.9 904733.7 1427834.1 429387.5 662913.1 946997.2 2773629.5 1846208.6 2651282.7 832823 2838524.3 1236118.1 934400 600310.9 777728.8 4949594.5 1466255.8 3169892.5 848123.3 823566.9 701545.1 1375356.3 1017520.7 799856.6 2681074.2 2515681.8 4223676.9 275671.9 1266687.3 5216223.4 441166.1 657178.4 292890.7 2450740.8 2788344.7 2611509.8 361681.2 1197689.5 3077034.9 798673.6 585114.2 3636734.7 910667.1 1431068.4 1680177.6 606139.8 8250734.8 5419525.3 2664532 5323581.9 854742.5 908266.4 1686549.8 1447672.1 3086311.4 1071700.6 1345920.4 1331619.6 1179764.9 502587.3 733785.7 1031962.6 2576744.2 1289466.9 1267770 773034.2 0 1280765.1 821370.8 2689176 1297128 1165062 3395228 1534003.9 721648.5 2248067.2 533790.7 528183.8 1054776.8 243.4953_264.3 - - - - - 243.4953 264.3 4 244.0592_24.4 55243965.3 11993359.5 21863724.9 20984168 14886992.2 15851189.6 6668165.2 6043768.8 5847070.5 17198432.5 6551580.2 13960080.6 16051695.5 8617152 7221976.3 9235898.4 5809987.9 11201724.1 17171413.9 12508132.7 7652372.5 9484113.3 6911875.2 7902057.2 13586777.6 16386818.3 16549442.6 15419251.3 8883740.3 9178006.9 6354489.9 8146706.6 14849523.6 5880170.6 11282999.9 12059232.2 8917584 11339676.6 7219942.4 18469467 7515488.2 14418802.4 9603009.9 17115114.9 23102555.6 20112333.7 16580735.9 12838681.6 16089373.9 16304204 18812077.2 17401100.9 24600943.1 23215025.4 21249576.6 15062285.1 12920818.2 14191107.6 22616781.1 3793678.3 20315614.1 6631638 9952088.6 15714192.2 14158522.5 4620870.2 12710343.1 1805369.1 18477607.9 14707134.6 9247248.4 26050020.4 8535508.5 3423635.4 22617591.1 24018495.6 14904878 7174357 17184749.1 6098393.7 28387997.3 3503257 15192207.4 4721731.2 6226069.1 10069376.7 8612415.4 10686547.1 5872882.3 9358553.7 3992601.6 21846007.6 4694354.2 2863878.9 7576787.1 13436663.3 10557647.4 23182094.9 22294306.7 15674162.5 14505957.1 16907383 17162858.9 5029176.6 23056142 17493959.5 10216828.9 11239737.3 13057854.6 3835117.4 12644637.9 25262677.2 13509707.1 23121968.4 5919547.7 4803076.4 16389693 22219776.1 8577010.5 2948805.3 13361188.3 12574474.8 14550436.4 19601971.6 15018428.8 9119514.8 29653488.4 11946365.9 3370544.8 3261728.4 19249306.1 9089229.2 20375304.3 32249363.7 13341569.2 3796999.4 12122785.4 10559405.8 2036964.1 16815488.2 2771529.9 5969163.6 15848568.7 17472042.9 2774662.6 4679898.4 21995213.4 24473270 15055413.5 15570005.2 21767842 18248886.3 2385848.8 5119281.8 4792819.7 2187021.4 13508300.4 12029704.9 19252975.7 22751336.6 7042507 9810381.7 11128025 6603754.2 12980165.5 14701601.5 4904002 16988868.7 6154604.1 10228141.7 4303125.5 25405582.2 5752327.7 25569480.2 18975565.5 1419344.5 13855036.5 12257977.7 12899649.1 7528967.2 14523327.5 9515355.9 11540083.8 2456925.9 14503503.1 22149048.9 19708043 27586973.2 11833587.1 6710887.9 8263546.4 16797234 9503922.9 17720605.9 20230785.5 4295858.8 29447805.6 27162196.5 18654587.9 17989741.8 25212218.4 23971759.8 21265702.4 7619788.1 5519343.6 17906471.8 6132958.9 13848398 10960482.6 15020465.5 3040235.8 3763457.5 23914991.8 6027557 9364197.7 9799704.9 16052309.6 4224298.9 11137916.1 7775698.1 6818514.6 8885489 25861245.4 23947300 8425662.5 6585975.6 5966977.2 6549292.3 13790613.6 11709165.5 4427587.1 11478108.5 8253018.4 17107396.3 16353862.2 7276246.8 23796310.7 4640691.6 15207357.5 12084436.5 24836619.3 8130559.9 5181822.4 22658577 21672449.4 18422411.4 33152864 244.0592_24.4 C10694;C19105 Haplopine;Heliparvifoline;Proglinazine M-H;M-H Multiple NA;NA 244.0592 24.4 3;3 244.1377_68.7 0 0 86884.9 9728.8 0 0 0 0 0 0 0 0 9030.3 650406.3 0 0 0 1241005.3 0 0 0 0 0 0 0 7174.9 23401 0 82524.3 0 72705.8 83967 0 2365028.8 0 0 0 0 0 156327.5 0 1425789.7 0 138956.4 0 0 0 120444.6 18043.5 14326.8 0 0 96931.1 112319.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2504653.8 0 61116.2 107846.1 130538.2 0 0 0 79578.9 0 0 0 0 0 0 55884.3 0 0 168130.4 0 0 37239.2 0 0 60496.8 203311.4 102264.2 114680.7 0 0 218444.6 289482.7 0 371788.1 0 0 0 0 12336.1 0 0 0 0 0 35535.3 0 0 0 0 0 0 0 0 0 314743 195321.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243836 277725.2 99279 0 281500.7 164527.9 0 0 203182.7 0 0 0 0 0 502512.1 0 0 451382.5 0 0 276363.8 0 145709.8 0 0 0 0 266072.2 257139.3 0 0 0 0 0 0 0 0 0 125996.4 0 0 0 0 29224.2 0 0 0 0 0 0 311726.9 278300.3 0 0 225162.1 237194.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81059.1 0 0 0 261418.5 301377.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261836.1 199877.5 218458.9 0 0 244.1377_68.7 C20016 Hemibrevetoxin B M-2H Unique NA 244.1377 68.7 4 244.1635_156.2 214885.1 188701.5 141455.4 136994.3 100187.2 316217.2 111720.4 113468.7 170777.6 647575.5 303097.8 141385.8 158920.7 75735.8 91257.5 128392.7 96965.5 272079.4 248370.6 421852.2 518567.7 290658 56959.2 139346.8 249642.4 148737.9 143674 180702.1 291516.2 416566 82814 151086.9 328910.1 125419.6 127829.1 90270.9 288698.2 207820.4 84885.5 324274.9 0 187485 468942.7 277980.5 280738.8 69331.2 105049.4 137674.1 79953.6 134658.1 105618.9 125864.2 177965.3 125995.4 173009.9 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22992218.1 28940836.2 40448181.4 21570794.1 37578637.9 58476459.4 32343124 19834471.6 20696172.8 26586605.5 26705450.2 29726192.2 30432549.8 34915560.1 39739477.4 28618494 29923587.1 24076057.3 22625329.5 38606822.8 29315514.6 74852856.7 26588634.4 20151041.2 38655366.1 34263578.2 31658839.4 26099417.2 21324869 33487614.8 27433990.5 24875153.4 21474911.4 18483314.8 20067235.7 19768524.8 38479019.3 38459715.4 30877611.5 42748598.6 34804256.9 40185867.6 50996728.8 20943805.6 8852528.3 9071973.7 25128744.5 40044401.9 20112876.2 31464593.6 60709801.7 24349830.9 25322356.7 29723580 36757918.4 36666529.9 20373956.6 19227126 34484602.3 44232582.7 42978377.9 21795756.9 32760273.4 33837224.7 23965081.7 34620290.4 30398298.2 31690408.4 0 30126276.3 21823724.3 55095172.8 29257217.7 40348470.1 21161589 50678571.8 34219714.2 20135127.9 18821200.3 20668405.9 19385970.7 244.9081_46.1 - - - - - 244.9081 46.1 4 244.9597_79.6 0 1601201.8 2772081.8 2792015.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2893963.1 2904231.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2862361.9 2797136.2 1300255.6 1270966.6 2672886.7 2764426.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2896817.8 2840746.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2797499.7 3034033.7 1442284.9 1346420.2 2614712.8 2423166.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2655647.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513021 3860411 1964988.8 1623025.3 2827468.7 2212563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2778776.4 2741831.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4219254.8 3685370 1568209 1365922.1 2973451.1 3334900.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2803144.7 2899025.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3358830.3 3325180.2 1302910.8 0 244.9597_79.6 - - - - - 244.9597 79.6 4 244.9656_30.3 20985819.3 6693874.7 10359683.3 9778892.6 19979055.5 13451340.2 29813778.2 18262631.8 63447.2 16550685.9 12939227.5 9084935.6 28240334.4 50652472.7 6864016.2 12007865.9 12704975.3 24599242.8 10453740.9 12546373.6 12002098.7 24223686.8 28786650.1 39743723.3 45713680.7 12334295.2 10257575.2 5953654 19146057.7 13486214.4 18364059.1 20708089.1 21328851.5 11434293.8 97191541.7 18187630 48806417.2 43420798.2 50861177.4 40618135.3 262566.5 13308844.7 5223739.5 10323495.9 18847715.4 24062412.7 8718032 42089497.7 10906045.5 11426580.2 7796349.6 5361192.1 8143595.7 6997444.7 41093523.2 20569284.2 2316839.3 1682049.1 21382359.6 32879405.7 23028956.6 28792356.9 18312440.5 47342101.9 26398095 5831657.1 2478368.6 545654.1 17948022.9 38851524.7 26226055.7 64507420.6 29354011.3 15351135.9 9340767.5 7967566.5 52308038.3 24856614.3 5305646.5 16346991.8 6074469 14507095.6 23921778 30676409.1 3556910.9 0 2898404.3 26823566.8 42258200.6 40833806.6 50161972.7 5153822 36628493.6 15289211.9 31950213.6 4556631.4 2823886.5 15453671.3 10431611.8 9494769.9 6398089.7 7632654 10081795.3 56709581.2 12299350 14514434 37705279.3 35436206.3 12662378.1 23606767.7 11157458.2 1167534.8 13008268.6 12655329.5 7377849.7 39513866.6 79585527.1 19892642.7 39653416.4 25954938.5 8585661.6 20688999.6 6846586.7 10741807.9 39950586.7 12531254.6 19293311.9 7030956.3 8245235.3 19585444.1 13836785 4810120.2 18197730.4 3122294 12459791.4 3259225.2 42237043.3 40041358.6 20524391.1 18671691 37112622.2 56553860.5 7249528.1 11845028.9 43597863.8 12624459.7 14652772.4 13006668 6300204.8 8214812.3 9162796.1 14761092.9 2862236.4 46106076.9 23198235.7 17762404.7 3131908.7 2984881.2 2204792.6 24360505.5 15077413.5 23294425.4 6715789.6 27285682.4 91449999.6 47303314.4 14093471.4 37377162.9 44648372.6 2968945.7 24509459.5 35667781.5 12494761.4 9347013.5 13201655.6 36326923.3 6874391.4 29808251.3 23155847.1 18492770.9 53791867.7 30856205 42386966.9 34039353.4 10108065 5332741.6 4056607.9 49368538.2 20642912.1 16129104.9 20027596.9 4931349.3 2904484.4 11550885.8 3085861.1 20217864.3 15182596.2 16246311.8 8366704.3 4570726.7 6140654.3 6937119.6 2809968.1 2680486.6 42645313.3 0 44258275.3 21648205.2 11065093.8 9897351.3 62435996.6 69005330.5 25779578.7 2296191.5 35850598.9 14356280.1 12477160.5 42332014.6 28559809.5 47590336.3 3741102.5 40979681.1 4454516.2 5207692.5 1685518.9 16717299.3 12252296 42330240.4 23126628.7 1649480.5 39038423.7 1502086 46380607.5 24175479.6 34398711.7 14347523.8 35882183.8 22158889.6 14923603.1 24119677.3 24624119.4 4868160.8 3752282.2 8572903.1 8359854.9 6697350.4 27195711.3 244.9656_30.3 C18832 Fenclorim M+Na-2H Unique NA 244.9656 30.3 4 244.9712_118 1312974.8 370847 588401.4 382344.4 832529 0 860273.9 689973.3 737710.2 606695 644208.1 0 0 794719.7 842451 519233.7 754132.4 0 0 662249.9 485925 560753.2 768134.6 705018.2 618140.2 363633.3 411033.9 623785.2 865278 639280.4 836489.7 0 562526.9 689466.7 0 665093 593577.1 929674.8 598035.4 0 715728.9 504957.4 629979.7 635447.8 336809.7 785241.7 202924.7 762997.2 622375.3 588126.6 831873.3 640077.5 612942.7 676055.5 712775.3 366154.3 299847.2 400768.7 722627.8 632110.3 853740.7 780627.9 150221.5 571364.4 911724.5 284329.9 379598.8 615798.4 742783.5 463865.4 773200.7 617701.3 933195.9 631120.6 640884 395246.8 627114.5 845976.4 713733.7 810832 609414.9 614277.2 810012.9 845911.1 651200.6 910146.8 608709.8 872505.5 845546.2 798660.6 959438.5 794298.8 866515.7 625677.9 655442.4 651105.9 923038.4 472866.4 417558.2 515592.1 386068.4 449859.4 496823.1 875710.4 719920.7 673034.1 560544.1 676658.9 874413.1 614614.6 562762.2 484912.9 476233.3 752562.4 826020.8 666778.1 827638.8 702374.9 825390.2 690847.8 652629.3 609945 778496.9 535670.6 895940.8 713674.7 322717.5 809125.7 551338.4 797249.9 837365 147858 450071.4 0 896214.5 259972.4 641261.4 807259.5 913723.3 869172.4 793233.8 599040.2 716700.1 732658 835440.7 788895.6 525746.4 437963.9 391903.4 427054.6 303598 366795.8 463246.6 560506.5 579153.8 876447 504301.2 680188.1 669871.9 671713.3 559212.2 789793.8 711681.1 584563.1 843623.2 867762.9 796820.9 427971 592591.4 578589 801066.7 817023.2 942203.6 282631.9 266810.5 903456 912100.2 884556.6 806114.4 960933.5 461833.1 788146.4 903638.6 777529.3 917908.8 424887 598802.7 628598.4 837772.5 644961.7 505862.7 792422.9 613007.3 991188.1 593784 696627.1 459643 674793.4 573131.5 278529.7 333782.9 408530.2 585844.8 500934.7 766475.6 372234.9 733717.5 708556.7 589165.2 685279.4 849736.5 747504.9 593104.1 577834.2 711918.8 751984 457104.5 745018.2 643485.7 819624.4 686584 832986.7 477393.5 235973.9 816403.2 503528.3 559549.9 843987.1 867660.6 714601.6 678670.9 543508.4 881334.9 861056 1173938.3 867068.6 865325.5 885666.4 518415.4 759139.8 663500.4 720668.9 982561.4 486789.5 494722 556723 995260.7 244.9712_118 C17169 Eudistomin N M-H Unique NA 244.9712 118 3 244.9785_38.3 0 0 0 0 0 0 487921.3 1025045 348371.9 0 0 0 0 642698.5 0 3272530.9 0 0 0 0 349942.6 0 298485.1 0 0 0 0 0 0 0 0 1635933.4 871133.8 485900.6 1487182.5 507481.4 0 0 0 0 0 0 0 0 717736.3 0 0 0 0 0 0 0 0 0 0 634615.3 0 1173293.8 0 0 608599 0 213850.1 0 0 0 0 0 0 0 0 0 0 0 0 0 444313.7 0 1012841.7 0 0 0 0 0 2424323.7 0 2487439.1 0 0 236137.1 286772.8 0 238770.8 0 0 833496.4 0 0 0 0 0 0 0 0 0 0 0 0 47639.1 0 340159.1 0 0 0 0 0 0 0 0 0 0 362450.9 0 0 0 0 85514.7 1319499.1 0 0 0 818212.7 2259250.9 0 0 930412.8 0 94157.8 0 0 1301593.4 1025657.6 0 1593922.1 1128212.2 0 0 0 0 0 0 0 1116154.6 0 1063089.2 399079.1 0 0 0 0 0 1472816.8 1368269.7 82636.2 0 0 672323.3 0 976161.8 0 0 0 308669 0 0 0 1348125.7 0 1011179.6 0 0 0 0 0 0 0 0 110504.1 0 709151.6 0 0 2902187.2 0 0 0 0 0 0 0 0 0 0 0 0 0 800365.4 397497.6 337475.8 0 0 0 0 0 0 0 724568.3 0 0 0 0 1719447.1 0 0 0 1106896 0 874924.3 520788.8 0 0 0 0 0 0 0 0 0 0 1106084.4 0 930369.9 0 0 0 0 0 244.9785_38.3 - - - - - 244.9785 38.3 4 244.9855_152.9 949778.2 287721.8 236763.5 301639 323230.8 227394.7 270715 325226.6 178187.9 221879.8 481837.8 198653.8 406784.5 288653 316837.7 241009.1 419512.1 355949.9 162040.2 273606.1 237115.5 150764.2 307304.6 143789.8 135688 287847.7 242732 0 360773.7 315997 459912.3 0 283873.4 233286.6 316739.8 289949 340502 212523.7 244699.2 192376.8 354187.3 147000.7 208654.4 116124.9 283016.3 268245.4 375125.2 416670.4 336216 205827.9 272792.6 0 415613.2 455459 178993.6 200095 0 0 117548.3 265836.1 388454.8 225101.9 332363 310027.2 363790.5 63574.3 148904.6 318212.4 93371.1 370033.8 185950.7 255561.1 437558.3 244959.7 511564 393753.1 149443.3 211423.3 231219.2 545538 130484.7 219090.4 184826.5 261905 0 260923.6 290525.1 90527.5 112466.9 387275.7 328894.7 372277.8 454784.4 209334 251622.8 0 449721.1 251708.5 0 366373.3 0 227111 228397.6 0 0 0 457235.8 225979.9 369624 403094.2 430916.2 294203.1 308967.5 342763.3 227425.8 243624.1 438167.8 205608.9 530410.3 342849 464611.6 500948.8 0 162725.5 347478.4 224971.1 209960.2 422869.9 297571.8 194769.5 145764.9 275282.5 167670.9 102176.7 467259 26577.3 307819.8 175766.6 501977.9 259854.4 258567.1 128927.7 140873.6 199447 361601.6 300240.7 132804.1 245584.7 111948.2 326146.4 322417.2 250178.6 402625.4 80914.8 705758.2 250659.8 261029.6 471172.3 278018.1 170817.9 0 307672.2 69675.9 218679.8 128723.2 400157.1 0 310750.6 243672 168147 273662.1 395096.9 340439 375432.1 320986.5 135403.9 400850.9 383841.4 119178.9 289405.8 196322.2 232755.9 213341.1 334288.2 312785.8 394289.1 368074.3 369526.9 183022.4 155791.4 393607.9 168713.9 71861.9 485604.6 321314.7 195648.1 444866.5 141973.9 206465.9 173208.3 207869.2 379862.7 357689.2 252319.8 89707 76738.8 343793.6 237128.6 0 454017.2 138323.9 233985 352604 325439 202338.4 411544 316684.9 265418.2 26496.8 287041 342752.9 199020.3 126634.8 188936.2 491335.5 400882.4 462103.5 311609.1 330552.7 316419.6 674554.4 323749 383651.6 329524 78999.3 273790.3 435317.5 194246.1 185612.2 428150.1 329319.7 174386.2 284944.9 256885.2 246912.3 189830.3 248997.5 244.9855_152.9 C01345 dITP;2-Deoxyinosine-5-triphosphate;2-Deoxyinosine 5-triphosphate M-2H Unique InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N 244.9855 152.9 4 244.9974_181.5 1227014.5 1770345.9 1647423.6 1249862.4 2024068 1281164.3 1688325.4 1842372.9 2005127.7 1546227.8 1792369.5 1916121.2 1852113.7 1404026.3 1521395 2047626.2 2110489.4 1583230.4 2050045 866878.7 986548.3 2081664.6 1471623.8 1935534.1 2160954.8 1940081 1007474.6 1548615.4 2242252.2 2169518.9 2011631.4 1931651.6 2207827.9 1162270.4 2473924.9 2311987.2 1733290.3 1664952.8 1775839.6 938901.7 3051225.4 2957973.5 2370928.9 1209592.6 2313379.8 2573933.9 2746421.1 1793653.9 1841181 2194240.4 2242683.9 2460496.4 2147668.2 2274861.9 1788229.7 1809917.3 1435791.6 1758295.9 1572983.4 1050808.2 1948027.2 644803.9 1967247.8 1249179.5 1677020.7 1983286.3 1667324.4 1477704.4 2174931.4 2233006.7 1156758.4 2196348.6 2973009.2 706327.5 2403751 1084559.6 1204540.4 2269457.6 1634828.6 2584731.5 2545087.9 1674825.8 2124111.1 1311855.7 816146.5 1363537 2250478.1 1857671.2 2311397.7 1840559.2 2054580.1 1480306.2 2072028.2 1658322.8 2682769.8 2427527.7 2298540 1995726.6 2029094.3 2236566.3 1187702.7 1016191.1 1851723 1669142.7 1565238.8 1599994.1 1367593.3 2242786.8 1683230.9 2713940.4 2408509.4 1511091.6 1688386 1141309.6 1230385.4 894643.9 2129291.2 2290789.7 2436988.6 1972865.1 1558269.1 2272520.1 2109322 2389561.1 1348017 1928456.2 2312207.2 1808229.7 2272392.9 1860543.2 1204496.9 1913530.4 1562527.5 2644151.9 1833355.8 945234.1 1506857.3 2780682.3 1372204.3 1664827.5 1892316.6 1754118 2424960.2 1750478.6 2262299.5 2579601.2 1208478.2 1808824.8 1640304.3 1900575.7 1307441.5 1909185 1085993.8 1193856.1 732409.2 2474376.3 1117529.3 1746780.6 1408572.2 1999814.2 1917495.6 1693350.1 1707573.6 1206758.1 2064773.7 2900633.2 2513756.1 1497501.7 1654745 2184168.8 3273936.7 1373480.1 1253323.8 2012306.5 1503201.7 1595545.5 1616585.7 1055092.2 1176896.6 1624526.7 2170741.6 1585301.5 1961310.2 2360152.4 1988954.2 2519676.7 2082600.8 1813188.8 1683908.3 1862072.8 2440782.1 2771504.1 2443428.7 2749083.9 2305157.1 2846482.7 1830147.8 2332749.4 2199792.1 1797376.9 1567199.1 1097407.1 1952991 2213276.7 1940853.8 1865742.2 2071440.3 2007966.2 1294039.8 2253982 1325006.1 2699368.3 1577494.1 2009258 1839180.5 1662485.6 1968338.6 2156147.3 1689543.6 2082012.8 2202793.3 1354960.7 1330338.7 766887.8 2250982.1 2099861.8 1480163 2485860.1 2500938.9 1458130.9 2513448.6 1609288 2293295.2 1984910.3 2105404.7 1955994.3 3393552.7 288602.3 2690820.7 2047968.7 2217235.7 2794451.6 1788509.7 2438015 2553116.4 1572531.1 1141823 244.9974_181.5 C00129;C00235 Isopentenyl diphosphate;delta3-Isopentenyl diphosphate;delta3-Methyl-3-butenyl diphosphate;Dimethylallyl diphosphate;2-Isopentenyl diphosphate;delta2-Isopentenyl diphosphate;Dimethylallyl pyrophosphate;DMAPP;Monoprenyl diphosphate;Prenyl diphosphate M-H;M-H Multiple InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N;InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N 244.9974 181.5 3;3 244.9974_296.4 1475008.1 1014366.6 531243.9 1579186.2 686047.4 0 497004.1 588734.3 649368.7 506454.9 504095.2 1014241.7 534965.5 495478.9 498475.8 526939.9 893552.6 501987.5 532803.8 0 0 752964.9 704550.6 839839.1 526284.2 804083.6 803957.4 765560.7 1048875.3 497227.4 496032.8 2542027.9 716320.9 1615554.1 678479.7 675196.8 677859.3 550720.7 898079.7 533232 766008.4 504752.8 519261.4 731501.9 785522.4 617501.2 583330.8 570754.7 1150864.3 1429468.9 811620.8 585179.3 1185849.9 1015005.8 377429.7 268454.9 381194.8 586088.9 661090.4 222105.2 1091307.2 378627 605863.2 636944.5 574070.8 583181.5 428112.8 331613.7 419517 1184392.4 593237.6 514052 409910.7 791057.9 636942.9 1392206.5 909127.4 557477.2 584185.3 1036848.5 744230.3 525830.8 2075660.3 1068583.6 626819.5 1408163.4 969630.2 786413.5 778419.1 611111.2 737983.9 1288219.5 1847616.6 726791.1 465411.8 1226277.4 821500.8 1370844.5 768748.3 707069.6 822280.1 511004.6 278948.7 659912.3 506925.4 771952.8 637150 1206836.7 1046616.8 434701.1 954251 687173.6 864186.7 377404 1502372.1 1186147.4 756299.4 396998.8 427745.4 755016.8 672132.4 1300461.7 1416261.8 654408.9 317942.5 684652.7 853353.5 744195.9 692864.2 867307.8 1328245.8 1437516.1 738465.4 1902465.6 419243.8 590898.5 514270.8 1091652.1 611758.8 339192.9 1514014.4 323034.5 346218.4 341182.1 1799573.7 810322.2 589453 406246.1 338315.7 528357.4 1059253.5 234550.8 316451.8 404318.2 907969.2 325472.2 271980.1 1003772.9 597806.3 655972.1 335128.7 346736.4 360173.9 591742.7 1038853.9 1283821 1090303.1 563371.6 537368.1 1688255.6 1110989.3 829944.2 1232996.5 1655213.7 276495.3 543020.1 259265.8 372831.7 734811.8 1058710.7 810132.3 585128 1283360.9 1201827 1503162.9 914372.9 1319516.8 1214317.7 438402.3 881637.1 1935010 467073.4 973834 1031352.8 982129.1 447546.1 525504.5 1722756 588342.2 858205.7 1173589.1 1351257.2 1148753.5 553096.9 731733.7 681218.4 1177271.5 131479.8 296219.7 458207.8 969397.6 1397350.8 950823.9 1764872.9 502689.5 757227.7 1075593.5 1280347 548155.5 214733.3 970663.2 1021821.6 604003 0 1585564 1568431.8 230393 750119.1 1481520.1 455138.8 1233595.1 941426 474458.3 1415828.3 1046063.2 820011 365313 1526165.6 1016054.4 501736.7 358229 294476 520946.9 735730.2 1048309.2 504864.3 915522.3 244.9974_296.4 C00129;C00235 Isopentenyl diphosphate;delta3-Isopentenyl diphosphate;delta3-Methyl-3-butenyl diphosphate;Dimethylallyl diphosphate;2-Isopentenyl diphosphate;delta2-Isopentenyl diphosphate;Dimethylallyl pyrophosphate;DMAPP;Monoprenyl diphosphate;Prenyl diphosphate M-H;M-H Multiple InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N;InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N 244.9974 296.4 3;3 245.0124_34.4 3510819.6 0 0 7725746.5 0 0 0 1653862.2 2893896.8 0 25663105.6 2276603.8 0 1608940.8 1027974.1 0 0 0 4096384.3 2884862.2 3470014.9 5409168.8 1046347.2 0 1542320.4 4483468 7385669.4 0 2996997.8 24181839.9 0 3027148.8 0 0 13593510.8 0 0 3650254.5 0 0 0 1053564.8 0 1399128.4 0 0 0 3363261.3 6151138.4 6857642.1 6692108.1 0 9483287.1 4709436.9 7426829 2725144.9 0 0 0 0 0 0 2232784.2 6030063.8 0 0 4829031.9 0 0 0 0 6118047.6 0 3647910.2 6039249.4 0 5031027.3 0 0 0 0 0 3437625.2 0 0 4612118 0 3129760 0 0 4168663.1 0 0 3242931.4 0 0 5223771.3 8370039.7 0 0 3864091.5 3631208.2 0 0 0 0 0 0 0 0 0 2660656.5 0 0 0 3922204.3 0 0 0 36424123 0 0 0 3266387.7 0 0 0 0 0 0 0 0 2934568.8 2653146.3 0 0 0 0 37746861.1 0 0 4599458.6 0 0 0 0 0 3881789.3 4276040.5 11776811.8 5059383.8 3633930.8 3105162.8 0 0 2627797 0 3011517.9 3109757.2 7633544.2 0 0 0 0 0 13668459.2 0 3087610.3 0 0 0 1497497.7 0 4963376.2 6558305.2 1969277.1 0 4804457.8 0 5204269.2 0 4730482.3 64189.3 0 0 8486409 2799955.4 2226384.3 0 3241435.9 0 5156021.8 11975868.6 0 0 3438032.3 7852016 10352763.7 8299886.1 6427200.5 7153442.6 0 0 1312632.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459064.7 0 9884455.7 0 0 0 2046420.4 0 0 0 3081214.4 3025457.5 0 3050114.4 3113959.5 1456108.7 0 0 0 0 0 0 15471078.6 3130317.2 9290583.2 9606318.1 4547613.8 6633129.5 3692847.9 245.0124_34.4 C02634;C02635;C19464 3-Chloro-D-alanine;3-Chloro-L-alanine;15-Naphthalene diisocyanate 2M-H;2M-H;M+Cl Multiple NA;NA;NA 245.0124 34.4 4;4;4 245.0432_21.5 565489.1 339579.7 0 0 0 628018.1 0 0 510316.9 0 0 0 0 0 0 0 267071.8 0 620247.2 0 237479.1 0 281388.8 0 0 0 214285.9 4599057.5 613877.4 205199.7 757899.2 0 0 0 0 0 0 327592.3 0 0 0 175907.4 163869.3 0 0 0 573814.6 178958.1 200586.1 168700.2 425456.4 1991594.4 0 0 0 46931.9 0 0 289529.7 184811.6 0 0 1021145.9 0 0 0 494895.3 0 0 0 0 0 516648.8 8209.3 0 0 0 20143.1 335710.5 0 8280.3 0 212001.1 0 0 222367 0 246716.9 115002.2 715470.4 0 0 2784165.8 86802.1 0 0 2328410.8 0 0 0 1428164.2 0 0 95370.4 755207.7 511126.1 277429.1 0 188184.5 0 160673.5 90287.7 128566.4 0 0 0 0 330461.9 0 87518.2 183819.7 475334 0 187243.3 0 141089.8 0 134303.4 2318107.4 790992.8 0 438183.9 0 215359.8 0 0 0 107223.2 67615 135389 0 0 193813 0 0 266578.8 0 0 4001463.2 401304.9 0 0 3548245.7 293943.1 48825.3 0 0 228804.9 128423.5 595849.2 0 1298745.6 0 550422.2 0 102649.2 0 0 291226.4 385029.7 0 93157.3 29905.2 0 0 0 0 1309057 0 49249.4 306141.7 0 0 0 367977.9 0 22820.8 0 0 0 0 122382.5 0 723459.4 114089.3 0 0 0 875854.8 1151564.6 641289.5 0 150734.9 84795.6 0 0 83182.8 0 0 164425 0 0 2145503.3 87017.8 721606.2 148781 47557.3 0 2894465.7 429923.1 410564.1 182818.4 0 0 96401.3 0 0 313143.1 208253.2 113364.5 389300.6 3135444 1611898.6 0 10414.6 88690 975813.3 0 31036.6 191233 0 96300.7 35728.5 0 0 665778.2 0 245.0432_21.5 C02162;C03274;C06355;C09285 Isopimpinellin;58-Dimethoxypsoralen;Glycerophosphoglycerol;2346-Tetrahydroxybenzophenone;Pimpinellin M-H;M-H;M-H;M-H Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA;NA 245.0432 21.5 3;3;3;3 245.0488_32.7 51057439.3 67824909.5 46238706.8 47134519.7 27588207 46733301 59930874.4 432513531.2 71904307.1 97950580.5 31019612.3 14772974.2 45150960.6 212911662 10219468.4 82422140.2 46488921.8 34021613.6 143674101.6 89197346.2 116895368.5 25804943.5 55935337.9 27319106.8 81373680 47984521.9 50107512.6 115844852 24612817.1 30950062.3 56525249 516749059.3 236636494.5 103758270.6 322030479.6 193976950.8 28574290 72185399.9 39482576.6 61002204.8 59449850 14647848.5 10793112.7 78758414.4 108626724.2 59601191.4 93450133 37157045.1 46404453.4 45565782.4 83031056.4 61837972 40738860 40610694.5 120760176.3 62502501.3 233700079.6 238415911.3 47390866.3 97218360.5 32607403.8 75889498.6 56324030.8 122549675.5 34038162.4 143757148.7 21454236.4 102403047.7 46277694.1 38405597.9 69735068.2 49630690.2 21714473.3 16571288 42721318.5 42544159.7 40492620 21577068.5 228449818.5 59091754.9 107557339.4 53761456 81987994.7 23441663.5 487598920.6 21620267.4 480230126.4 70949442 118640593 34625474.2 18488698.8 111146536.1 16953689.8 16281144.1 23773041.1 245873845.9 104991360.2 41113013.4 41449701.7 68575891.7 67299870.6 28038124.7 29619198 17268717.7 47766861.2 49238587.8 18391990.4 2690596.7 36906242.2 89028629.4 41296070.5 98533224.4 51800433.9 47250111.6 95025534.6 42913884.8 30437523.6 101890587 5264595.8 91976844.1 127007047.4 117202330.3 188507075.8 32643531.5 25476866.7 26922729.6 57489785.4 153703758.3 77215387.6 72485893.6 15433429 349738710.4 452406787.1 143059076.1 15878468.4 311093883.7 15342642.9 25376821 85036421.2 44596909.2 201818985 54022715.5 117628489.4 317939714.1 246785982.7 24802935.5 38874780 40178332.2 60931030.6 68726176.5 30426029.3 35463520.1 318139919.5 10093522.8 249501484.1 114162688.1 74873640.1 107946765.3 87630579 39023988.6 121548153.4 164124251.1 291360375.8 28336160.9 24445928.8 76474813 203119876.6 85862783.6 11762968 70363867.8 24069184.9 11243261.7 110065069.6 31452887.9 34980706.7 27671228.5 326940150.3 38227883.2 58976915 65168523 13309181.5 40743729 79366297.5 24425469.5 33658326.9 76474441.7 27888361.2 15960649.2 50157226.8 123949045.8 138235342.5 63162001.9 524053351.9 39086236.1 21654426.5 64853252.8 51363790.9 33372833.4 71725991.3 73608829.8 23999710.8 22775788.7 42600021 46610615.2 56756188.9 53428960.1 281011649.7 111277768.2 160298816 146678967.7 121653771.4 125099487.9 290432137.2 219336980.5 46419964.2 0 200885318.6 0 0 57211615 109603845.6 289874194.3 22807175.6 19071899.7 37358889.9 126562145.8 41292252 58095511.7 0 15214998.3 0 23611268.8 0 0 56869450.3 0 260244641 164430209.5 229583058.9 122439792 67780998.5 309197764 99843560.6 26816748.7 24829240.1 85544726.9 39160963.2 245.0488_32.7 C01748;C12143;C13144 Pyocyanine;Pyocyanin;5-Methylphenazin-5-ium-1-olate;5-Methylphenazin-1(5H)-one;2-Aminoacridone;AMAC;Ozagrel hydrochloride M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 245.0488 32.7 4;4;4 245.067_35.5 3627238.8 3462126.6 2886801.5 3589613.5 5686987 5505967.5 4599081.1 3074747.2 12305452.2 10572937 8636950.1 10129066.3 3731821.5 10164350.3 6069550.7 9745628.8 8987608.1 7698947.4 8588270.9 5628524.2 6785722.5 10818497 4654216 8692028.6 3552894.6 3829989.6 4675831.6 8476221.9 8919420.2 9148440.1 11275012.6 4194615.8 12007471.9 6323278 10858853.3 10677933.9 7963396.6 3664183.9 10519919.9 5228628.6 10901780.3 11108146.5 5435618.2 6070503 11787652.1 7003162.4 9893602 8460170 3734477.6 3290474 3087680.2 3648235.1 5517467.4 3473737.1 6738247.1 5872849.1 6454605.7 6568314.4 5201953.3 5252752.2 7176442.6 7269091.1 4648138 6485783.5 7625882.1 10040902 10532152.5 8239872.9 5245814.3 5072386.4 6535809.1 10055431.6 10431862.8 4520891.5 4638795 1497588.3 9570441.3 11266185.6 6548944.9 3462891.6 15389786.9 4217551.4 11144055.7 4461639.2 8003411.4 10369561.4 8355429.1 11669653.6 5326211.5 4345746 10897006.8 15308820 6993108.4 5225485.9 4557826.7 7327641.4 5384486 4046152 5834151.5 0 4178757.4 4322592.7 5085974.9 7245063.5 10882984.3 11764473.5 4403557.3 4497671.2 8685264.4 7111027.3 5284834.8 7315451.9 4595530.2 6943627.4 13626459.8 6179642.7 8363030.6 4071661.3 5317392.6 5375298 5518633 4215379.6 11745664 6707017 5421720.1 5131851.5 8808259.4 10044746 14180855.1 7599746.1 6945711.7 12562588.1 11790020.4 8554496.7 6431664.2 12767062.8 4760172.6 3878343.6 5158061.3 9003865.8 9227196.4 7149918.7 4934052.5 11499980.6 9888642.7 5210695.7 5063568.5 5043825.9 3076854 4231907.8 4765028.1 4740541.3 10112256.6 6912369.5 5910323.1 2380586.7 5523936.1 9069139.7 7835549.9 6147536.8 14095669.8 9515504.1 4178443.7 2575217.1 12568504.4 5913859.8 4782969.4 8207780.6 6765489.9 5802568.2 2224841.7 8967875.9 11054343.5 4225897.3 4343331.5 11116601.8 4092264.6 6426951.5 8088597 8215489.9 6867636.6 6036007.3 7724696.5 8699895.5 9708986.2 8704158.2 9829692.9 10827586.4 7050898.7 2188876.8 9481948.7 6994029.1 13099158.8 9880865.5 8404787.4 9105990 7295918.7 3531513.4 2705725.6 3626465.7 2893058.9 2983687 5133956.2 9953138 7050479 6552627.7 6370468.8 6348318.9 8763642.7 10174231.2 13740295.7 12903888.7 6734891.1 6267854.1 2272579.6 7159071.7 8587577.4 13750308.2 4634972.6 6558461.1 8215586.6 5516362.5 4537862.1 3396941.6 8405274.5 8183784.1 9302645.7 3252129.9 5998551 8529793 13455443.2 10470175 6042455.6 5175596.9 5698948.3 6703926.3 6601752.3 9212899.9 14344576.2 7195180.8 7200173.7 8822345 8472925.3 4560000 3502149.1 4661967.3 5803054.6 245.067_35.5 - - - - - 245.067 35.5 4 245.0925_55.7 134506.4 0 0 0 0 482377.4 286037.4 0 259651.3 828336.7 251512.8 164319.1 0 0 0 0 0 0 368498.5 259603 438126.1 361578.8 0 0 255360.7 399006.7 608112.9 0 357258.5 406125.7 0 154106.9 181256.6 281066.4 187616.9 0 216209.5 273004.2 0 492124.1 0 296029.7 583394.3 0 546620.3 0 0 112950.8 107471.6 0 0 0 0 0 620076.4 142053.6 0 228291.6 0 175660.9 252604.3 345254.8 0 0 0 464896.8 0 113383.6 190607 568573.6 217948.8 599440.9 423564.1 544734.7 0 0 0 417427.6 248487.8 349498.2 225784 255324.8 524694.1 0 0 54775.8 0 127801.4 372798.8 320880.1 0 115387.1 0 328043 0 0 552892.6 0 0 0 327154.7 0 0 0 319368.3 0 389088 222304.6 569993 392196.6 178059.3 216991 361428.5 0 553896.3 0 557102 0 167946.9 358383.8 0 574894.8 0 0 255412.9 390409.7 0 82122.1 87604.4 155402.9 0 502150.7 255408.8 325353.6 0 0 0 0 214025.8 0 0 559437.2 0 0 0 257878.3 0 0 116066.5 182321.3 0 0 0 148743.4 0 0 194763.5 0 151355 283375.9 0 0 0 314928.8 0 639729.9 327520.6 218299.5 387429.9 156981.6 0 356868.3 192621.1 0 0 0 294174.2 282517.7 521450.7 280673.2 589818 0 0 0 226194.8 274772.5 300426.4 0 0 223327.5 0 242418.4 0 285189.7 400473.3 0 0 920122.1 0 118050.1 121632.8 0 432698.4 486797.8 0 364169.2 0 0 0 148156.2 0 0 0 0 0 0 814420.7 0 378503.2 0 299635.8 0 0 0 480203.7 427922.3 0 0 233309.9 243757.8 0 245294.3 211611.2 357204.2 0 0 0 280489.1 0 0 0 381785.9 215588.5 0 0 194527.9 257752 245.0925_55.7 C03137;C07829 N-Acetyl-D-tryptophan;Mephobarbital M-H;M-H Multiple NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N 245.0925 55.7 3;3 245.0972_294.9 798483.7 38666.2 0 721773.9 670418.6 163874.3 321199.3 297797.5 679263.4 297229.4 800040.8 556355 391302.4 0 679624.7 274617.1 454353.6 732744.5 222663.4 854896.6 677741 481507.7 231663.8 215958.9 572520.5 1011025 522161.6 390007.9 1253496 717194.5 928006.5 653981.1 214788.8 611167.1 522597.4 807756.7 491231.8 1163782.6 286707.1 1008760.4 621876.6 1125266 882595.9 748439.3 1130235 650397.5 1599656.8 1175554.2 852568.3 287453.1 830696 330846.6 996774.6 493912.1 488185 335586.7 1831901.2 1342982.4 684036.2 848752.2 445928 399411.9 742554.2 37859.1 862127.7 1045342 543728.2 463632.3 969850.7 622533.9 466927.2 826001.3 492237.5 681167.3 378297.3 340570.3 722434.7 529178.6 1284710.9 242212.2 474762.6 425880.7 708848.4 598028.2 390650.5 582887.3 1185231.1 1109106.7 370598.1 270589.5 373971.1 793187.3 690274.6 322875.6 969999.9 956498.9 352066 609317.7 345733.7 0 444215.8 360872.8 0 277474 895069.7 748729.9 374120.3 373304.8 764994.8 396031.5 1058537.7 465507.5 628355.3 346020.4 453068 556274.9 1071678.2 915272.7 726219.7 473140.4 562255 484424.2 404614 304954 472695 1282640.8 414484.4 321886.2 1080177.4 485347.2 505787.1 772982.4 462408.2 986086.8 632219 390620.4 434772.9 2345732.9 567074.5 1002065.2 820800.3 429933.8 382110 486218.5 504423.1 509399 374339.3 853485.4 707703.5 335779.1 488332.2 276835.6 349242.8 376129.2 425704.8 253006.8 593740.5 267804.4 886450.9 361532.3 321554 277961.7 459753.3 1026837.2 575174.7 409394.1 1080967.5 1072033.1 371117.5 334582.9 1134069.9 453928.2 434804 417965 979415.7 411832.5 371573.4 462234 590064 1145181.9 320934 478864 1729005.1 572062.6 509908.6 715347.1 1591721.1 1040682.1 1024179.3 1062158.2 467275.5 814324.3 905167.2 678522.1 541340.3 1563895.9 0 817755.8 406583.5 740736.9 443601.2 0 768895.4 436130.9 218271.7 579376.6 904682.8 712812.3 1269714.3 723478.8 1086624.5 989884.6 258080.8 145926.4 1404535.5 1258696.8 418575.8 1436294 317891.6 621835.2 1182675.6 0 512940 0 186367 320750.2 1370834.9 731426.2 424368.3 477166 955348.3 274065.6 428618.6 563548.7 179286.8 1156956.6 0 813113.1 565997.3 247707 457912.8 713386.7 857536.4 603418.4 0 276547.4 274252.9 245.0972_294.9 - - - - - 245.0972 294.9 4 245.1039_176.6 580166.7 264010 516620.2 392505.7 311811.3 353243.5 270763.4 327461.5 321153.5 266027.3 510479.1 383939.8 418211.8 0 441483 418823 500300.1 271397.5 584615.6 411580.4 200509 554937.6 344975.8 359679.3 226475.2 599239.2 587619.7 186290.4 235307 485604.1 350047.4 0 279069.6 756447.7 538596.7 616462.8 548026.3 360248.6 0 0 578758.4 409279.9 113485.9 439034.5 469525.7 579987.6 476789.9 528331 528499.1 508368.3 403052.8 609412.5 0 382748.9 227730.6 578718 0 0 0 369350.2 0 489453.2 314610.6 0 365069.9 173267.1 287098.9 447357.3 471924.1 532458.8 580408.2 0 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385167.2 0 0 233103.3 511427.5 562251.8 646276.2 261953 394317.8 0 0 233348.2 0 213446.8 0 464098.9 0 0 0 280629.3 354774.5 0 220530.4 401067.7 596943.6 0 389913.9 498434.9 371740.6 598476.9 494782.1 0 0 472044.5 643072.3 0 468952.3 740188.6 481006.2 0 519471.2 172965 245.1039_176.6 C18421 Propamocarb hydrochloride M+Na-2H Unique NA 245.1039 176.6 4 245.1156_37.1 0 0 0 0 0 0 0 2099200.7 0 0 4952002.3 0 0 0 0 0 0 0 0 0 0 0 0 63590.4 0 0 0 48789.9 0 6334429.8 0 2224886.5 1334143.2 0 2096645.2 2605994.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299775.8 315575.9 194694.1 0 0 208319.9 0 203245.1 0 321635.7 203246.8 8902753.2 0 0 228816.3 0 0 0 203131 191547.5 7748504.1 0 0 0 264685.2 201328 0 0 891449.1 221983.6 490049.5 0 229379.9 0 1625925.3 247617.9 1617409.4 0 186831.8 0 0 773632.5 0 162426 0 555555 211229.8 190806.3 187077.5 0 546820.2 0 0 0 0 0 0 0 0 0 0 399635.5 0 0 4354060.9 0 437771 898153.5 0 0 0 7268608.9 0 0 0 0 595513.2 396053.5 829087.8 0 0 2578862.9 2813932.5 398691.9 0 1327741.8 0 0 846424.3 0 0 0 0 1419989.4 182387.3 14584 0 0 529049.4 112739 0 0 2470885.8 0 2605639.9 0 0 0 0 0 0 0 2780599.5 0 109919.4 0 1134633.6 0 406632.5 0 0 0 0 0 0 64237.2 3440979.9 0 0 0 760265.2 0 0 0 0 0 0 0 0 0 0 394170.2 4619104.7 0 0 0 144055.2 360339.6 379846.1 233584.4 0 0 0 0 0 0 60342.9 0 0 6307553.1 122502 94423.3 28097.7 0 922482.1 0 0 0 0 0 0 0 9592.1 0 495855.4 411432.6 585955.5 675251 0 0 0 0 751728.7 0 0 0 0 284175.9 7584144 0 0 1959014.9 0 0 0 190303.2 33822.6 245.1156_37.1 C19972;C20424 24-Bis(acetamido)-246-trideoxy-beta-L-altropyranose;24-Diacetamido-246-trideoxy-D-mannopyranose;24-Diacetamido-246-trideoxy-alpha-D-mannopyranose M-H;M-H Multiple NA;NA 245.1156 37.1 3;3 245.1399_40.4 688862.3 422705.4 366528.4 0 1095969.4 776268.9 0 0 1300312.1 1735018.2 1995807.1 560484.6 828498.5 119603.3 935862.4 0 630357.8 0 1713441.4 0 1663608.1 0 1016821.1 1033085.9 579054.3 0 245331.2 1427286.6 1187753.8 1495945.3 1013360.8 600201.3 1202504.8 1259329.7 685161.6 0 0 925898.6 0 1171094.1 791609.2 0 703063.4 175618.2 1505115.8 684517.6 887211.6 768252.1 114986.3 891013.7 0 201483.5 168243 236726.1 0 263251 663457.6 939445.2 1196577.8 1507472.7 800874.3 1004493.5 0 0 871756.1 1293873 705574.8 1500903.1 1274213.1 737972.8 1533857.3 0 1303614.6 1154364.6 183834.4 473685.8 953598.2 1632450.6 1505694.6 401501.7 0 0 1093946 0 0 1215208.3 505558 1149302.2 1195833.5 761948.5 0 0 671827.9 1684139.9 1186021.5 868844.6 1606061.3 244768.5 249907.7 0 668698.2 309523.3 155263.7 0 1242278.1 0 981080.6 409214.2 1507192.2 1189847.7 1255104 1966626.4 1164298 0 1771469.7 0 1471675.7 0 1448263.3 742800.9 1176629.5 719131.6 0 147389.1 904801.2 850277.9 1311482.8 845528.4 1201178.5 695380.1 359075.9 0 909201.9 874194.2 644062.7 1377607.7 725360.2 575175.2 1031024.2 1243463.5 876285.5 634865.7 652912.8 0 964619.7 1228908.7 137334.6 0 2261153 98119.3 1244298.3 471715.8 1842961.1 1060954.2 1286429.7 1009861 492236.6 1103416 363718.4 832557.2 1054847.6 1318308.2 618029.9 1205982.3 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175349.9 0 0 0 0 329010.7 0 0 0 0 0 0 0 158341.5 0 0 0 277120.5 0 153963.7 0 0 118579.6 0 0 0 0 0 0 69087 132069.4 0 0 69428.9 0 0 0 303968.2 0 165182.7 0 0 0 159268.3 0 0 82460.8 200451.9 0 0 0 0 0 0 216074.1 208854.1 0 338535.5 0 0 219105.3 284432.8 0 87367.2 174214.7 360398.6 0 234067.4 0 128777.3 0 192329.2 0 0 0 0 280074.8 186623.4 22670 219286.9 0 0 0 162075.7 0 0 0 461849.2 0 52961 128774.6 173805.8 0 84379.1 0 348703 0 0 0 0 0 230862.8 0 149948.6 0 0 0 0 369541.3 86234.1 0 0 0 0 0 0 0 184722.8 0 233333.5 60217.1 64375.5 329052 0 0 0 202584.3 0 76113.9 0 298263.8 0 0 0 0 0 0 67805.5 0 0 146052.9 280627.8 0 0 0 135304.5 273007.8 0 129937.9 152916.6 262471.6 0 153523.9 0 0 0 0 0 0 15636.3 356112.5 0 0 135472.8 0 284002.4 0 156422.1 0 0 84633.9 0 0 0 0 0 0 0 153931 0 0 366436 191026.7 0 0 0 0 0 0 0 0 245.1545_141.5 C10793 Geranylhydroquinone M-H Unique NA 245.1545 141.5 3 245.1758_189.8 6764867.9 4120410.3 6170828.8 6417479.2 8235059.7 9196054.4 3820710.7 6978950.5 11010565.1 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3058035 4000071.5 2294030.6 1951725.3 1683115.5 4048586.1 1529918.3 3476939.1 2163810.4 2111497.5 2155604.5 3155577 1219170.4 3372501.6 1869660.4 3737698.5 2495406.8 1388073.9 1966719.8 1125567.7 3293333.4 4051130.8 4100164 980685.8 2832198.8 2373724.2 0 2281807.5 2699368.6 2747641.7 2066943.9 1910743.6 3052268.6 3110062.8 1791196.7 1276358.4 1490819.9 975045.3 1377195.9 1057207.4 1396314.3 1341423.5 927194.3 3641487.9 1448822.8 1509642.9 3110041.7 2405835.6 2174178.7 2578851.1 3260995.1 2029700.7 3465767.7 2006759.7 4332059.3 1811287 2291564.2 2998690.9 1684496.1 2922955.6 4648241 2383621.1 1150016.2 1448501.3 2077080.2 2153371.9 2419495.2 2469969.9 2789681.8 3058432.7 2195168.6 2288882.3 1831704.9 1734672.4 3121368.1 2235368.2 6025237.4 2050269.1 1644946 2865520.7 2704487.7 2096045.5 1940945.5 1511133.7 2667429.3 1869254.7 1887634.7 1561629.5 1226279.8 1437748.5 1176111.3 3131348.7 2904555.9 2366539.3 3267543.6 2693107.3 3116021.4 4128681.9 1164523.3 585883 0 1822521.5 3095485.4 1531829.2 2352143.3 4857925.7 1712590.6 1907955.9 2210931 2757613.6 2744061.1 1350113.6 1308276.3 2631297.3 3540663.6 3396997.2 1551001.1 2596526.2 2628092.3 1584812.9 2681274 2386050.5 2583695.2 0 2355495.2 1579507.3 4402969.6 1910409 3184695.9 1628599.4 4058727.9 2608520.5 1378939.9 1334074.9 1258935.3 1320220.6 245.9113_43.8 - - - - - 245.9113 43.8 4 245.9688_31.8 3106239.2 0 0 0 1437737.2 2918088.8 1359677.2 2852769.9 0 4831665.9 0 0 2306871.8 2847603.8 0 0 0 2079527.7 0 0 0 2171149.4 2718084.8 1494048.1 2172821.6 0 0 0 3018394.1 0 0 0 1215303.1 0 4141922.6 1132722.4 2451256.9 2172889.9 2310958.2 2031831.9 0 0 0 0 5066410.5 1587965.4 231640.6 1886012.1 0 1264254.3 0 0 0 0 1145487.7 3838679.1 0 0 0 0 0 0 0 3047364.2 0 0 0 0 0 1756424 0 2975253.5 0 0 0 0 1809048.9 0 0 0 0 0 0 0 0 0 0 0 2220654.3 2209913.6 2178234 0 1458367 0 1907253.7 0 0 0 0 0 0 0 0 2424215.1 0 0 1952905.7 1759710.7 1513282.5 0 0 0 0 0 0 2436266.2 3408264.4 1457073.4 1672897.5 2017373.2 0 1590750.3 0 0 2260453.6 2076296 1894639 0 0 0 0 0 1770675.3 0 0 0 2195804.3 0 0 0 0 2578852.4 0 0 1763063 0 0 6564343.4 0 0 0 0 0 3049181.5 0 1385610.6 0 0 0 1882578.9 0 1766741 0 1713936.3 6343419.6 3076184.3 0 2565287.9 3560591.2 0 1510521.1 2577072.4 1118338 0 0 2612952.8 0 2299442.8 1188313.4 0 2964695 2173249.7 1814019.5 2289105 0 0 0 3325775.6 1226029.4 0 1173021.8 0 0 0 0 1597352.2 0 0 0 0 0 0 0 0 3249189.1 0 2657083.3 0 0 0 4469723.9 3617839.3 1862883.2 0 1977712.7 0 1979432.1 1178494 1479497.6 3715014.2 0 3138868.6 0 0 0 0 0 2872017.7 1311923.2 0 1760915.2 0 3534521.8 1017785.7 0 1907073 2871949.7 0 0 928229.9 1659009.1 0 0 0 0 0 1702346.6 245.9688_31.8 C13127 Bropirimine M-H2O-H Unique NA 245.9688 31.8 4 246.0045_23.7 3758679.5 10080102.8 0 1535954.2 4031764.7 2331091.5 5893329.9 5165425.2 6124961.3 2848457.1 5057791.3 3962807.3 4815333.9 4011111.7 1588318.7 6551682.6 3019530.6 5195578.8 3097226.4 2735334.7 2062624.5 4986759.4 6162439.9 0 2151427.2 1202979.4 2386237.1 5493074 5934220.8 2233059.5 3797429.9 3471330.6 1591036.7 7162919.3 2500205.2 4021955.1 2759758.8 3098932.5 4898127.3 4758637.1 2056370.5 3539606.6 6480842.6 4578352.5 4134385.3 2451453 3829588.3 2093006.4 2650872 7164167.7 0 2364524.4 1327113.2 0 4049190.6 1310101.4 3329567.2 1833495.9 7435578.9 4928104.3 3099616.3 4864200.3 5654137.1 3905452.9 3326793.7 4083933.1 4442592.4 3808579.8 6178973.7 4039382.4 7172857.6 4575579.4 2719163.6 0 839496.6 1724563.9 6300978.9 2965903.5 4042766.7 6787929.2 0 4122022.7 4402507.7 3473166 6980134.2 3662863.7 6303382.1 5139823.3 3677309.3 2805101.6 5898707.1 0 2915208.7 0 5875704.9 0 3311010.2 807287.7 629420.8 3538591.8 0 2877463.6 1688267.8 7340712.6 3391175.5 11725736.3 3223392.7 3901171.1 0 2265244.9 3814071.6 4791508.8 4538663.5 3634501.9 2642046.6 5674463.7 3012282.4 4650370.1 3889563 2992137.1 4617202 4172835.6 5313684.9 3585498.3 2972771.6 3219023.5 3532033.5 2963040.4 3347175.3 0 0 5454552.4 3653678.5 3114250.8 6591325.8 3460082.8 5462006.7 0 1790031.7 0 2119834.7 4403225.3 2794219 0 4961958.3 8336702.1 2146461.4 2162744.2 2198502 1315297.3 1397041.5 0 3001993.2 3720454.3 3858259.6 2950233.5 3909326.9 2210374.4 5011280.7 4789989.7 4700329.1 3886634.7 0 3297150.2 4323217.9 6171290.4 0 7009441.3 2520816.1 5536325.9 5352692 3005047.4 4236727.6 1131068.2 733254.9 4308223.9 5226904.2 2661239.8 3084585.3 5685036.3 7737743.4 5533650.2 0 9658702.6 3197728.9 2657019.8 3054722.5 4271825.9 5282260.1 3604211.3 3395171.6 6320747.4 4121017.6 2712090.7 2895576.7 6201921.7 1522404.3 3289507.2 1718170.4 1821286.4 1290777.9 1882257.7 2023662.3 0 0 3824385.6 4317210 2628133.6 5507480.1 0 2540779.7 7938621.1 4855261.1 7882621.1 3232709.3 3488320.4 5372884.4 0 2564409.3 4028672.7 0 4356488.6 1834230.1 1432703 3754665.2 3427203.2 5719141.1 3618564.9 5063296.2 1330273.4 5016657.4 7759776.1 5256167.5 3913043.4 0 3387714.6 2663938.2 7107676.8 0 5006721 6055439 4498391.9 0 1531943 0 0 3024958.9 246.0045_23.7 C02305;C19293 Phosphocreatine;N-Phosphocreatine;Creatine phosphate;Ponceau 3R M+Cl;M-2H Multiple InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N;NA 246.0045 23.7 4;4 246.03_43.5 0 0 0 0 1671905.2 0 0 0 0 0 0 2104756.4 0 0 663387.3 405939.6 0 1990088.9 0 0 0 616801.5 0 1162604 1313447.1 0 0 0 7212410.1 0 0 0 5112600.7 0 0 4334850.2 2859888.5 1269604.3 0 0 0 495955.1 3040183.5 0 0 0 384046.6 0 0 0 0 0 0 0 0 0 0 0 705152.7 2927309.3 4714778.3 2624885.5 0 0 251836.8 2767911.5 0 113841.2 785453.3 720025.7 4389035.6 3336928.3 1424035.9 4258891.1 0 0 273857 906673.5 151906.8 0 0 0 4710273.7 287694.1 0 2767106.8 0 0 2786804.5 1202593.4 247304.3 0 371248.3 4347219.2 481069.1 0 5510696.6 0 0 0 0 0 0 0 0 0 0 0 1226959.5 0 2139874.1 0 446453.4 61037.6 0 302876.2 531926.4 1433541 0 884082.6 184522.7 5869251.1 0 0 0 3592113.5 4089022.5 0 0 0 0 501781 1133783 5310453 0 453649.2 0 0 988036.8 1076059.6 366749.3 0 266976.8 985455.4 463969.7 5082371.4 0 0 0 0 0 0 0 5580001.6 1849158 0 1216168.8 0 0 0 637096.7 0 0 0 11405543.9 4216944.4 934285.3 0 0 1495072.8 0 2979581.6 865425.5 0 0 65505 0 0 2545395.2 0 0 0 0 45191.3 0 286576.9 1772690.6 4816443.3 802602.3 0 0 452499.8 0 0 3205339.4 0 0 0 0 0 0 0 0 477126.6 0 0 0 738868.1 573416.8 13110011.2 775351.3 833735.9 0 719114.5 940994.5 532004.1 677462.3 0 462543.7 0 0 0 0 0 447285 0 390096.5 521216.8 494454.8 482814.3 0 412921.4 547308.1 0 0 567034.4 0 0 12952889.8 394692.5 360189.2 737526.6 0 0 0 0 0 246.03_43.5 C13280;C13646 Nicorandil;m-Chlorophenylbiguanide;mCPBG;1-(3-Chlorophenyl)biguanide M+Cl;M+Cl Multiple NA;NA 246.03 43.5 4;4 246.0384_24.6 0 0 0 0 5549279.5 0 6774482.9 11284768.8 0 0 10097444.8 9220381.8 4069530.5 3717568.8 7394784.6 6115618.7 4619994.6 0 0 0 0 6600547.5 6010778.5 6202575.4 0 0 0 9522412.8 0 0 0 0 0 12057390.3 0 7534715.6 0 8627635.6 5173928.2 0 3418539.5 0 0 5992266.4 6460486.8 12950658.6 0 0 0 0 0 0 0 0 0 0 5617528.5 0 10274506.1 6262211.7 0 6493050.9 6278037.4 6348816.3 12963617.9 0 0 7797052.6 458562.8 0 0 0 0 0 0 0 9241440.8 9460042.3 0 0 4211350.3 8689312.9 0 9015930.7 6289249.1 4871462.1 0 5560945.8 0 7953976.4 8659452.2 0 0 9364406.6 0 7936673.6 0 0 0 0 0 0 0 6082965.1 0 13221946.5 0 0 1962732.3 0 8554825.1 6161677.1 0 5696510.9 0 5916430 0 8446774.2 8044520.4 0 4386593.3 0 0 0 0 0 0 6419059.9 6769449.2 7091936 6680460.8 0 0 0 0 12856169.3 6766892.8 2829644.5 8548598.3 9860509.3 7548666.8 0 4938119 4909597.9 0 7873104.5 0 0 0 0 0 0 6165570.7 5189182.4 9063207.2 3884450.9 0 5631507.7 0 0 0 0 6287761.5 0 0 0 0 0 12721401 6534204.8 9350681.9 5259385.7 6771536.2 0 0 4636772 0 6916031.7 0 0 0 4343521 9138975.8 0 9497532.2 0 11517746.3 0 11796785.6 0 3957286.9 6443923 0 0 0 5990486.1 0 0 0 0 0 0 0 8353001.2 4788639.4 6768391 7967379.4 10467415.1 6093800.4 11123806 0 6831109.1 0 7342328.6 0 10329104.8 0 5138848.4 0 0 0 0 0 0 0 0 5868099.2 14460439.8 4744885.7 5980891.7 0 0 8272853.2 0 0 0 7621261.2 4663699.9 0 0 4721530.5 0 3912347.3 0 0 0 0 246.0384_24.6 C20239 6-Carboxy-5678-tetrahydropterin;6-Carboxytetrahydropterin M+Cl Unique NA 246.0384 24.6 4 246.0522_35 3254773.5 7147922.6 2638180.7 5013217.1 2081874.9 2632093.2 3636869.7 41538858.2 7328096.9 9080121.9 2043106.6 0 3083272.6 19412363.4 0 7056814.6 2871591.7 1854921.4 12434465.6 7243922.8 11003650.4 4408808.3 4613421.9 0 6167984.2 4731251.2 5578097.5 10518098.4 0 1769487.6 2841200.3 49901874.3 23382024.3 9959524.6 48210044 18690494.6 1801454.3 5120398.6 2516286 4183452.5 4523337.1 0 0 7293396.1 10138415.7 3578627.4 8984886.8 2515441.5 4894006.4 4061851.2 6675118.5 3159973.7 3133409.7 0 10234404.8 3731182.7 23168210.1 23962491.9 2434205.4 9195101.9 1849017.7 5099206.9 2742262.4 10683771.8 1837968.7 12728701.8 0 9066973 2485655 1641459.5 4734876 2982567 0 0 2374350.4 1359487.4 1920808.3 0 21965069.9 3587694.9 9804084.6 2916821.1 6168636.1 0 49299755.9 0 49255471.4 4342993.7 10381640.2 1671542.2 0 9262478.2 0 0 0 24121747.4 9304952.1 4830730.9 3598967.2 4984703.6 2900432.6 0 4162208.6 496025.5 3488796.4 2665255.9 387918 349785.8 1805367.1 7880554.6 2140150.4 9528569 3028150.3 2833161 10387255.6 2429992.1 1249007.1 10716026.7 0 8984796.6 12209901.1 10998069.8 18833870.6 3994112.6 1658256.1 1647389.7 10047202.2 15515350.5 5590456.1 6908517.1 167264.7 37819465.9 49190203.6 13435581.3 171645 33263395.6 834486.4 0 7721700.3 2299901.7 20291586.9 3590961.6 11581492.7 32522782.4 24389266.3 1400687.8 2783376.6 5009112.3 5528058.2 6245176.4 2907034.5 2876785.6 33522841.1 1249680.9 38940871.9 11859414.6 8183911.4 11251838.7 9039451.9 3102334.4 11959008.5 16255678.7 29938172.4 2559015.1 1951039.8 6996112.1 20674098.9 7979651.9 1092694.3 8195851.7 2105049.2 1092768.6 11036616.7 2865720.5 2978054.4 2464012.5 34882592.5 3313477.5 4384477.8 5748100.6 1385388.9 3138336.6 7586800.4 2038769.1 2565013.9 6486662.2 2298707.3 1678147.7 3938368.5 12392996.2 14264672.6 6270908.5 55471421.2 3022290.6 2042351.6 5641619.6 4575387.7 4483861.4 6189722.6 4676871.8 4643693.1 4134659.5 2339757.3 1774849 1933175 3343773.5 30076524.6 12209513.3 16675402.4 15212783.5 10348161 10802983.1 31193387.2 22232791.6 2182272 0 20343847.9 8318185.9 0 3507296.8 8747353.9 31006418.6 1729578.7 4937987.8 1130736.2 12792267.6 2892534 3525590.5 0 0 0 1269958.6 0 0 0 0 27505747.1 15299689.9 22702621 11227904.3 4417167.5 32735787.6 7012535.9 922285.2 1464524.4 6171931 1355995 246.0522_35 C07194;C09228;C09946;C10492;C11162;C14662;C16625;C19099 Methyldopa anhydrous;Methyldopa;Murrayanine;9H-Carbazole-3-carboxaldehyde 1-methoxy-;Enicoflavine;3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran-4-acetaldehyde;Salvianolic acid A;5-Methoxyhydnocarpin-D;(E)-4-Nitrostilbene;trans-p-Nitrostilbene;Isoniazid alpha-ketoglutaric acid;Aziprotryne M+Cl;M+Na-2H;M+Cl;M-2H;M-2H;M+Na-2H;M-H2O-H;M+Na-2H Multiple InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N;InChIKey=FWNZQNAJETXQPP-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=CCBSJXHUMYNUKH-MDWZMJQESA-N;NA 246.0522 35 4;4;4;4;4;4;4;4 246.0749_35 14383204.2 9678007 16497291.2 15047100.7 17635550.5 29481172.3 10540611.8 14307439 65246286.8 41591062 69526926.7 57878672.9 31615244.2 35192394.7 30407025 29030079.5 60981923.6 23210125.9 50448486.9 24843778.3 17199405.2 50964116.3 10181037.8 60986296.7 12233332.8 17268614.7 16552530 45697508.9 45707825.8 72196794.5 71244560 17807099.6 54871875.1 15830400.7 35714909.5 50174424.7 59286204.8 11212907.9 46714959.6 37300589.2 51391654.4 65562906.8 28604837.5 22101927.4 39284835.1 34827096 27061699.3 37872887.4 16302964.7 15157338.2 10836933 12752955.7 18921738.8 16059605.2 38405432.5 45165266.9 50059855 49623101.4 14677711.6 28641566.4 38377662.7 36976161.5 39026764.2 41006814.3 41348040.1 60618803 34146603.5 51258157.6 14347514.1 19572520.8 31078794.9 24468568.7 33946858.3 15670036.6 18151229 20249327.9 21575836 37465288 56928118.9 3969966.2 67974636.1 4149919.5 80548622.5 24625209.2 43181118 33176070.3 39622720.7 81417563.5 32471739.7 19506138.5 29148413 70855683.9 24673618.6 16118366.5 25870291.9 62293141.4 16930209.2 23161213.7 20078211.4 16703799.4 17802545.4 20595765.5 22500314.6 16455820.2 50526359.2 51232716.3 22560577.2 24639068.2 67102158 55536375 22505404.8 49294334.2 21459029.7 58748376.3 81158446.2 18566216.2 18549340.4 16255139.3 28255655 17295342.3 17962456.7 16992740.8 55544591.8 22481593.3 14014427.2 18969064.4 47461235 47380867.6 77618098.2 51285879.9 23625776.8 50898863.2 43904165.4 55571165.9 23083007.3 50316499.1 23761039.9 11113902.5 17060288 68934947.8 51714760.1 20574436.4 16801454.3 38052130.5 55603030.2 19935290.6 24189096.7 24468370.4 17324367.4 17857089.5 27919672.7 18432326.5 87980450.6 45919344.4 47912638.9 12804648.3 35752493.7 59261515.4 53002740.3 15488552.1 44976229.9 30725158.7 19843787.9 17162241.8 74324000.8 15983796.6 41751387.9 50734364 28110046.9 35223956.8 14727906.1 17689657.3 43952507.5 25298330.5 18655284.7 23023630.1 21246852.5 18390733.3 26690357.5 36464660 28827603 16938952.6 57262785.8 18920957.6 47333673.2 28014630.2 44850792.8 20555468.3 26374975 14230059.1 26171062.1 22780475.8 102067804.3 53009424.9 39473451.9 38269751 33011113.8 32589523 16806743.6 18199050.4 22526503.9 22143012.1 24506562.5 42754256.8 37547308.5 27686624.7 33735579 48694711.7 31271898.7 40928126.9 34634441.4 38035422.4 38660414.7 27965416.3 14640411.4 33487336.5 32728574.4 103386945.3 16811998.3 37246432.6 40135261.8 32938818.8 21470885.8 20091797.7 38624019.9 54666461.5 42380594.7 14991437.2 17974275.5 21974671.4 117404655 22239763 18862498.4 16372302 14360734.6 31712243.1 39532330.1 57482062.9 50394691.4 53701782.9 18342730.8 33532650 41865080.5 23382780.9 22594963.8 20823536.2 23937382.6 246.0749_35 C20677 N-(4-Coumaroyl)-L-homoserine lactone M-H Unique NA 246.0749 35 3 246.1532_51.5 0 0 0 0 283522.2 286531.5 163513.4 0 284202 942712.5 0 251762.3 0 0 167384.9 0 0 219175.3 477108.3 0 363264.1 497285.6 137469.5 219236.9 221422.6 0 0 0 195938.8 287139 135535.4 0 0 248683.3 0 137422.4 158114.6 189165.3 0 211323.5 429481.2 329574.6 339916.1 192729.5 801273.6 250928 119443.4 0 0 0 0 0 0 0 192057.7 0 202234.3 171906.4 478471 552563.4 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1906440.7 2121333.5 1815128.4 2049464.7 1929917.4 2105682.6 3814894.4 3862057.6 1922437.2 7052009.2 2025750.1 1522734.1 1205888.9 1832224.3 2018806.1 2043169.7 3186747.7 6642404 2069508.5 1996025.8 5269381.6 3468749.4 4081770.5 906161.8 6029276.9 6275634.5 4480525.6 3457979.9 6274437 3966042.2 5619577.7 7470017.4 1681209.8 1779133.8 1912959.9 3168250.9 246.9822_21.8 - - - - - 246.9822 21.8 4 246.9918_21.3 0 1992646.7 304273.3 313682.2 0 0 0 0 0 0 2851694.9 0 1473699.8 0 0 0 0 0 0 0 0 0 1216538.2 0 0 282024.1 310770 0 0 0 0 2039457.3 0 1768064.4 0 0 1066503.1 0 0 0 0 0 0 0 0 1561919.4 0 0 267819 242988.9 993471.7 407518.1 170927.6 2384811 0 2293187.6 0 0 0 2594441.1 0 0 0 0 0 0 0 3435662.6 0 0 735859.1 1333690.5 0 204595.3 298011.2 540916.4 1103779.1 0 0 0 0 1406866.8 0 0 0 1636533.9 0 716678.8 2183896.4 0 0 924319.9 1178113.4 520759.5 0 0 0 219318 202139.4 1241770.6 1775111.1 184713.6 192135.5 0 0 0 0 0 1016546.4 32064.1 0 1808557.8 0 0 0 927314.8 0 0 0 766605.8 0 0 0 212024.4 0 0 0 0 0 0 1520289.9 0 1224809.5 2678080.1 1727616.2 1004017.3 0 0 0 0 0 2932646.3 1190909.2 0 0 0 221864 203528.9 2088033.3 678158.8 0 1428980.2 0 0 0 0 0 1577070.6 308776.3 1252168.8 0 1270429.1 0 829429.6 0 2562678 0 1671313.8 0 0 0 1509109.1 634084.1 31686.5 3198090.9 0 0 2225034 0 1812185.9 0 486143 1284456.7 0 0 908850.9 1355588.3 2854099.4 0 0 0 0 0 0 0 631512 0 0 911033.8 1041457.3 84269.4 0 0 2827801.1 0 0 0 0 0 0 2325746.2 528483.1 0 0 1939384.1 601661.3 0 0 2097046 0 0 1609828.4 0 17414.2 1183331.3 0 0 0 0 1405770 0 1161089.9 1976546.6 0 0 0 0 0 1889621.3 457919.2 0 0 0 1529404.7 0 2125924.7 1147080.2 246.9918_21.3 C14404 24-DB;4-(24-Dichlorophenoxy)butyric acid M-H Unique NA 246.9918 21.3 3 247.0459_178.9 759814.6 881638.5 615420.4 599921.5 347761.4 399899.3 571171.3 462931.7 509170.1 657729.2 909581 679113.9 364318.7 389599.6 919123.2 699303.3 556666.4 559253.8 764524.3 535384.6 802367.1 570866 504190.3 496100 768887 841441.3 854061.1 946041.3 705030 862517.4 942887.3 622510.5 639768.7 829307 667366.5 700598.7 894299.1 521081.2 494435 937180.1 587912 716196.5 677549.9 652626.6 602936.8 628760.6 863239.7 888603.5 1118512.3 763136.8 929246.4 751329 521237.9 875383.4 779249.7 721254.2 796089.9 597857.8 558317.1 466567.9 287896.8 659296.2 782560 437525.9 670112 823398.2 914537.1 719836.2 922798.6 626864.2 660113 847231.6 625441.9 419970.4 595187.9 236342.3 744571.4 562506.9 906011.3 888722 364943.9 608266.2 779954.3 769094.8 603307.2 749954.3 854400.1 675861 697882.6 726552.6 827669.6 620863.7 822480.9 460384.2 958595.8 538245.2 689330.7 809415.8 992197 972063 695746.2 664357.1 782337.1 621227.4 492753.6 661414.8 780809.8 510227.3 822076.2 721720.9 769532.4 604515.4 689691.7 611359.9 571601 528429.1 603991.5 757585.9 606981 597790.7 653212 609312.7 632408.8 795887.1 787708.1 665228.4 1099189.1 694238.4 701840.3 492094.9 588973.6 861985.9 695526.3 659487.5 630638.2 663701.8 639955.1 1371659 644909 455183.7 759020.7 679357.7 635112.2 621404.9 586797.5 526042.2 682809.7 654110.8 775955 613073.6 858571.6 345986.6 858866.5 661094.1 1028664 624086.3 764555.6 701006.1 823616.4 440812.1 510457.1 864869.5 713806 746824.6 735635.8 1078127.7 728497.2 783658 667931.5 817299.2 861290.7 818728.6 564088.9 398478.4 668247.4 325060.2 420095.2 744234.3 514944.5 691074.3 733601 631440.5 877834.3 512317.1 819378.6 919299 458019.8 737922.9 529162.9 896445 919373.1 949342.7 659830.2 638432.8 623005 733607.2 295940.2 1028295.2 604483.3 653423.7 646307.3 416136.9 795654.6 771668.6 369613.1 598297 825067.9 807165.1 631548.9 697073.6 699465.2 626516.5 657702 348663.6 294294.7 584782.7 761953 838021.5 847487.6 654589.8 586410.4 880877.8 572821.9 803296.9 963558.5 725522 519017.9 605530 846275.9 781285.3 649949.5 765877.9 776770.2 724183.5 1322488.5 908407.5 745689.1 532714 777904.9 858370.4 761269.8 543632.9 817826.3 224267.7 807315.4 861128.4 928641.6 247.0459_178.9 C01993;C19915 5-Oxoinosine;5-Dehydroinosine;Pyrazinoic acid;2-Pyrazinecarboxylic acid M-H2O-H;2M-H Multiple NA;InChIKey=NIPZZXUFJPQHNH-UHFFFAOYSA-N 247.0459 178.9 4;4 247.0643_122.7 0 0 0 0 0 0 0 0 0 0 1026086.7 0 0 0 77068.8 0 0 0 0 0 0 271014.4 0 274741.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383582.3 0 0 1228139.6 0 0 1007774.8 0 0 455616.1 19247.5 117622.4 0 0 0 0 0 0 285314 0 0 0 700057.3 0 0 0 0 0 11195.7 0 0 0 656833.5 0 493932.8 106465.1 0 0 0 0 0 0 255820.3 0 0 0 50167.2 50173.3 0 54261.8 50566.6 102444.1 370188.2 49857.1 50787.9 0 50510.2 85181.7 0 854652.4 205999.4 0 49762.7 49580.4 50128.1 0 50361.5 0 0 158608.3 0 0 773990.3 0 0 0 0 1355739.4 630715.5 0 0 0 0 0 0 175921.5 0 0 0 0 0 0 0 0 0 0 0 0 177822.1 0 201486.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347305 159416.8 0 0 0 0 0 0 0 0 0 0 0 0 463746.2 0 0 0 1077444.8 0 465993.1 0 0 0 0 0 343281 0 998176.9 0 0 0 63469 0 0 0 0 659075.6 0 0 0 0 0 40542.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.0643_122.7 C06538 Harmine M+Cl Unique InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N 247.0643 122.7 2 247.0659_179.6 780220.9 462177.3 584349.4 639060.8 1393330.6 507904.4 512256 511704.3 484053.9 546037.1 528163.7 540082.7 489931.6 578784 499957.2 597564.1 515936.9 522150.5 506477.6 526184.3 524800.3 528085.2 532031.6 912878.8 560894.6 505222.7 493706.9 4442978.7 608002.7 543732.6 531534.9 497149.3 578877.5 793787.8 740751.6 522602.9 567850.6 691013.9 551241.6 647362.9 705967.4 574190.6 585427.7 936980.9 904880.7 1149250.6 998008.6 998189.8 483548.4 490724.5 803911.6 639586.7 576696.9 578846.7 541924 541517.3 500035.9 540739.7 556515.7 523386.9 521003.2 511037 547708.8 517334 541267.7 604405.1 512838.4 564818.6 534600.1 535691.1 563173.7 3073420.4 567118.2 543640.1 508635.3 517519.1 531108.2 529472.7 504229.5 534383.5 530257.2 530354.8 620097.5 601694.7 548144 506759.4 499196.9 522510.7 541669.9 1899414.1 662172.5 532620.9 3505576.8 638920.1 575386.7 584600.9 629056.6 524450.6 609473.6 478419.5 839311.9 805240.1 379143 280889.4 658361.8 431726.1 746055.5 557299.5 567597.3 632164.8 636822.5 522028.4 458403.8 656326.3 605458.5 966345.1 700172.3 675051.9 634355 583305.7 574732.5 798531 614405.7 405222.3 816191.7 538138.6 1159936.1 1823092.8 522720.9 632017.8 579906.2 588667.6 724770.8 626934.8 669503.4 1051240.2 765037.4 0 498885.5 1156317.2 939528.8 659483.8 1175481.5 1844080 943330 403783.5 426327.2 549425.5 0 164141 18642.5 280963 0 328696.4 2407261.6 0 445148.1 339371 1282287.1 542011.5 411756.5 317324.8 496126.4 583896 908492.3 1846534.7 718701.4 792615.8 289816.6 787088.9 763782.9 622060.7 627100.4 0 0 652275.3 914220.8 548798.6 555845.6 671517.9 683504.2 918041.4 543265.6 730283.4 1500381.6 694006 1175370.6 1434293 1352963.8 792916.7 1364808.7 1790930 1022544.8 995098.3 833539.9 845136.8 913735.8 949526.3 0 537839.2 671936.4 583325.1 0 527916.5 589029.3 608073.5 658490.6 623865.1 605012 674753.2 611455.2 635910.5 579319.5 604211.5 592373.8 578606.5 599660.2 604995.3 645413.5 611894.1 616422.6 636462.9 668156.8 598838.2 609895.8 561352.9 628548.8 626957.3 603723.2 642620.4 563522.4 4415442.1 745598.9 604357.3 0 644553.3 619661.7 706013 612390.7 695217.7 620551.7 639827 591360.2 730872.6 514706.7 462991.3 664878 247.0659_179.6 - - - - - 247.0659 179.6 4 247.0728_34.5 1462083 0 463275.1 2403236.5 1750001.1 3547957.9 813133.5 1064540.3 5863135.4 3664109.8 5742130.2 5769793.7 2926529.9 3374543.3 3742544 2330494.9 5565312.8 2290026.2 4361705.3 2599390.9 1697132.6 4447730.9 1382823.1 5846107.6 611610.5 0 3900071.8 3981596.1 4123508 6661587.5 6389366.7 1170309.9 4759748.2 1622398.7 2958728.3 3947051.8 5613233.9 1288477.9 4227586.2 2987653.4 4314646.8 6293345.4 2427606.4 1900364.9 3374500.3 3082160.5 2682536.3 3159362.5 2250913.4 1169841.8 0 0 0 0 2658062.2 3527911.5 3658826.6 3256427.6 2168132.8 2060917.4 2705020.3 4137522.8 3426254.2 3571244.1 3066842.4 4064616.2 3062346.9 3397033.7 1301729.5 2777354.6 2314853.1 7644715.3 2170199.3 1504246.9 0 10432219.3 1632004.9 3080218.7 3896570.7 901951.5 5205712.6 1506979.7 5536278.5 1994235 2658190.4 2633501.6 2438625.1 5331426.4 2838277.6 1219630.4 2484152.7 5301688.5 1704070.8 1089773.1 1863715 4018109.9 1425712.5 0 0 0 0 0 0 869930.3 4021775 4000297.4 2172238.6 2118395.7 5057914.6 4584143.1 1748628.5 3924013.7 1865250.5 4249467.5 6773933.3 1934454.6 1371105.3 1113307.1 2746702.3 1216244.6 1181872.6 582400.7 4413886.8 0 1507841.2 1360790.9 3568681.7 3880329.3 6268018.3 4258958.5 1596945.8 4180058.3 3425367.9 4661531.6 1601016.2 8663847 1720690.3 0 1734124.2 5740880.8 4299692.4 1443763.2 1137389.3 2730782.2 4876545.7 2128986.8 3513351.6 5532332.9 0 4405875 2690294.3 2211422.7 7930233.7 3791935.3 3730651.4 1991696.7 2863345.8 6402095.2 4476441.2 1942744.3 3605465.2 2800239.3 1645737.7 1413200.5 8006317.8 1404527.8 3410102.9 4460353.4 2426036.1 3045374.8 839383 2005351.2 3397688.1 4153190.4 2250257.7 1656795.6 1839525.2 1110631.2 2371763.2 3324574.2 2204854.7 1517314.7 4885485.7 1148296.7 4444661.1 2323871.6 3650977.7 1583064.4 1693490.6 1048354.6 2000563 2324137.4 8824515.9 4317161.5 3422752.9 3993320.8 0 2398117.6 4409709.9 2419337.2 0 5037156.6 2536345.1 3221065.5 2969197.2 2230369.9 2490606.6 4762084 2389155.1 3913928.2 2943026.8 2775791.6 3175652 2925439.7 1578016.4 2645143.3 2662950.3 10416993.9 790337.7 3070228.7 3326311.3 2507020.8 3577841 0 3036800.2 4240625.6 3602755.3 1965827.1 1810898.1 1235466.5 10318278.9 1906514 1123829.4 1378996.1 0 2204108.5 2965161.8 4639301.7 4066640 4195193.1 1510415 3126203.7 3656614.7 0 3015185 1977981.3 3301525.5 247.0728_34.5 C05832 5-Hydroxyindoleacetylglycine M-H Unique InChIKey=LFUCRBSGQMAKCO-UHFFFAOYSA-N 247.0728 34.5 3 247.0778_33.4 0 0 0 0 3650618.3 1230959.1 1990317 1749777 2173023.6 984771.5 2114940.5 1951305.9 837990.5 1287157.6 550789.8 1753181.6 1839605.1 1414347.8 1624520.1 1569527.3 1044158.6 1138826.9 851338.6 1644961.8 2505957.3 0 0 1125456.6 868551.9 1964788.3 2028839.3 0 1558849.4 1383442.8 1019667.6 1454417.1 2086498.7 0 790443.3 900801.3 1605988.8 1849609.5 896204 3076052.1 1042317 1080253.1 1811039 804308.2 0 0 0 0 0 0 663143.9 192872.3 852253.7 897305.3 0 1623183 2077237 2410186 3006748.2 1239083.7 1314815.4 1363185.9 1412544.2 1439052 0 1902289.1 0 2446290.4 1192515.7 0 0 0 2305995.4 0 1760861.3 0 1797613.9 0 2089078.6 1146539.8 776205 1540730.1 1221711.1 1794286.7 0 1534663.5 1363324.4 2211193.2 1535440.2 0 2055094.3 1833058.7 1269963.4 0 0 0 0 0 0 0 541569.5 626326 1370906.3 1054198.2 2214084.2 1420260.2 1448063.7 1851664.7 0 1221342.4 1972670.4 0 1313424.1 2432924.1 1404188 3290246.1 1479360.7 0 1122276.6 0 2333985.1 1671401.1 2314034.4 1058469.6 2045131.5 726201.9 931305.2 1892199.6 817311.5 1721224.9 2620402.3 890174.9 1052729.5 0 0 1840747.5 1322997 0 1688822.7 1221146.2 1616307.2 1127008.1 0 0 0 0 0 0 2265160.9 1602032.7 1364884.2 1054012.7 980783.3 1440017.6 1517023.3 815236.3 871379.7 0 1681622.4 1003533.2 2088333.8 1994901.4 1377882.8 1469638.7 2277171.4 996064.7 2249470.9 0 1122465.8 0 0 1144526.9 0 1414079.6 1173270.4 1266153.1 1803226.8 2219068.6 1280938.8 996301.6 961649.6 829229.5 972684.1 2666283.3 2031937.2 0 1102429.8 1725530.4 2884700.1 959080.9 1201239.7 1011216.1 0 3764143.1 0 0 0 2241415.5 0 1356977.1 1014658.2 1173541 1260290.3 1658361.5 1077330.2 1386636.1 1402300.3 1142072 1947106.9 1747321.7 0 1190031 940761 3200957 0 902129 1036508.1 1255167.7 0 0 1716055.9 1771484.5 1257973.1 0 0 0 3513738.1 1366680.5 1484704.5 0 0 1067231.4 988588.8 1649555.7 1279155.4 1506857.5 0 1126837.7 1320375.8 0 3346361.4 0 0 247.0778_33.4 C07391;C18261;C18262;C18273;C18274;C19369 Pyrimethamine;1-Hydroxy-6-methoxypyrene;6-Methoxy-1-pyrenol;1-Methoxypyrene-67-oxide;78-Dihydropyrene-8-carboxylate;12-Dihydropyrene-1-carboxylate;78-Dihydropyrene-7-carboxylate;12-Dihydropyrene-2-carboxylate;Chrysoidine M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N;NA;NA;NA;NA;NA 247.0778 33.4 3;3;3;3;3;3 247.0893_53.4 0 0 0 0 0 144935.2 51777.5 0 0 350550.7 34855.2 76377.3 0 0 546186.8 0 0 0 0 117413.9 132783.7 389739.4 310735.7 128985.5 24121.7 0 0 485384.6 136958.1 107029.6 0 0 0 37288.2 0 0 89810.4 0 0 55794.2 0 407628.4 180706.7 33982.3 778972.5 97330.2 0 0 0 0 0 0 0 0 186055.1 0 0 0 0 42431.4 0 517684.8 0 125877.7 348009.6 0 0 21646.2 0 150446.4 0 124487.3 0 151552.8 0 0 0 128877.5 0 86330.1 797576 48302.9 0 0 0 0 0 21362.4 108865.9 68300 0 0 0 0 144814.2 0 170851.9 0 0 0 0 0 0 0 0 0 78343.9 0 194277.2 130387.7 0 0 0 0 0 0 145267.1 0 91341.4 101194.3 0 0 0 0 131825.1 321416.8 0 0 0 0 0 157101 0 94338.7 404132.2 0 0 0 0 229996.6 0 227858.1 0 0 153560.1 93977.2 0 0 0 0 0 0 0 0 0 0 127714.2 0 0 62992.5 0 0 0 0 182471.1 109821.3 0 0 72901.4 0 0 0 0 0 0 0 0 145548.4 302632 0 140309.9 498149.6 0 82003.6 292797.6 97875.2 0 60911.2 1022050.8 0 0 0 0 0 85367.7 0 0 35556.6 0 0 0 0 0 236342.1 0 0 205996.5 305918.4 0 0 98072.3 139397.8 0 0 0 0 211454.4 356699.1 0 0 0 84551.1 0 0 0 0 0 0 22688.4 0 0 0 0 0 0 0 0 0 0 138074.7 0 0 0 0 0 0 0 247.0893_53.4 C19525 Sudan I;CI Solvent Yellow 14 M-H Unique NA 247.0893 53.4 3 247.0935_30 0 22662160.6 21565687.2 20864063.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25437828.4 27857214.7 0 0 605633.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11327468.3 12414635.5 34840897 37156640.3 42175503.2 38234874.6 0 0 0 0 0 0 0 2254851.7 0 0 0 0 0 0 0 0 351916.9 0 0 0 32027300.9 33877351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282920.7 0 0 0 0 0 0 20624332.1 20456216.5 32339182.8 44892824.3 29615311.7 30461449.6 0 1417275.5 1443477.1 0 0 0 1423086.7 1799498.2 0 1445287.2 0 1606979.9 0 1454310.5 1631346.2 2273038.8 2081230.8 0 1494049.2 0 24424118.1 0 0 1485861.4 0 1420236 0 0 1492018.1 0 1412340.9 1565737.1 1428741 0 0 0 1373705.9 0 0 0 0 0 1410059.9 27482800.2 31050022.8 53418290.8 23921416.5 17662302.9 440686.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26618240.9 4115896.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14832926.3 13861493 33511491.6 42287926.4 31577123.1 31481294.3 0 2198342.8 0 0 676494.2 715222.5 1278455.5 752520.1 0 679434.2 0 621910.4 1075579.7 644554.6 0 713790 0 0 0 911996.2 40560597.7 41597377.9 0 0 745680.3 0 0 0 974830 0 0 0 0 627223.8 0 0 694951.1 676208.2 0 0 0 16338486.3 16002291.4 20986952.1 0 247.0935_30 - - - - - 247.0935 30 4 247.1023_190.1 692017.5 0 0 0 1161651.9 130409.1 201494.6 209137.3 146472 248961.9 649530.8 175578.6 225147.2 239061.1 211959 136060 160675.2 985823.2 0 689656.5 149946.5 545763.1 152748.3 0 192741.3 0 0 0 171282.5 0 188713.7 0 3240283.9 185886 224959.5 0 767325 535671.5 97842 161748.5 315547 127775.4 608991.8 542382 614872.3 534975.2 562471.2 582756.7 0 0 0 0 0 0 946704.2 0 0 14415.2 4417.2 56853.8 2120459.3 878520.3 0 0 21097.7 94509.6 0 860.8 139054.2 696599 0 889981.9 0 291123.8 0 0 298199 0 0 32181.7 1929252 167261.8 0 324340.6 0 222787.9 0 350630.3 0 305460.3 1235150.6 0 0 53552.8 215388.7 0 475332.6 0 0 0 0 0 0 0 354212.5 269746.1 499765.6 324226.7 1206158.5 389831.1 164955.8 0 249395.5 216437.7 0 0 320936.8 784487 381774.1 104996.8 344031.8 0 468854.5 0 215724.4 1714909.5 354000.3 109734.8 0 116073.5 123219 0 0 150335.9 274910.4 0 961704.8 0 0 906465.1 282450.4 0 274364.2 650011.8 0 0 0 0 0 0 0 0 0 0 366797.9 0 284900.5 301290.3 251027.1 324497.5 0 0 310500.3 0 352134.4 224829 0 2796306 0 285312.1 185069.9 0 0 0 0 0 0 0 2854872.1 0 301256.3 178709.7 254811.5 303348.1 201513.7 303987.1 618715.5 178545.2 193565.3 0 165373 274410.6 0 0 0 0 0 298818.4 0 319303.6 0 0 0 213505.9 0 0 195454.8 671341.4 0 0 0 0 0 1926931.6 0 0 0 249880.6 0 0 0 787446.9 0 0 0 0 1321157.5 0 0 0 0 0 0 0 0 0 443555.7 0 0 0 0 0 0 0 0 0 0 247.1023_190.1 C11801;C14443 4-Methylburimamide;33-Dimethylbenzidine;33-Dimethyl-44-diaminobiphenyl;o-Tolidine M+Na-2H;M+Cl Multiple NA;NA 247.1023 190.1 4;4 247.1187_152 517884.2 0 183611.9 0 300658.1 305994.1 284705.3 320724.8 248817.8 238488.3 243917.2 130847.3 216792.1 309891.8 372553.9 233200.3 267515.5 379620.1 351303.1 203166 121421.2 100430.5 246158.4 154463.2 202256.7 0 0 206966.2 90825.2 317684.3 133619.9 344209.4 302941.6 121855.1 268105.6 323281.5 426534.2 199334.1 221980.2 272614.6 300024.7 328951.9 329911.9 311620.7 309269.6 254326.5 261855.8 336022.4 0 0 0 0 0 0 183257 237635.6 281698.7 235849.5 449049 337424 266644.7 402414.6 244749 298505.7 216311 309972.3 325397.2 243536.5 142361.9 304578.3 196627.8 164454.6 217136.3 376303.2 0 0 233117.6 274051.5 298387.4 284363.5 369604.9 428190.4 188476.7 392395.2 198473.2 188572.5 437742.5 252853 126954.1 170717.8 125158.1 228754.9 137175.8 412177.7 234523.3 185732.6 218081.3 0 0 0 63059.6 0 0 206394.5 243932.6 272352.7 521395.8 306598 277466.7 165239.1 178023.6 382775.6 246949.6 227759.4 222988.8 167515.1 291925.8 369768.3 184152.4 379175.9 356975.3 209675.5 227654.8 0 362925.7 271890.4 106626.8 216148.8 276418.4 241260.7 239965.3 309538.5 139372.6 332266.5 379169.3 278129.8 351589.6 313079.7 310011.9 168777.8 253442.3 342239.6 332144.6 172106.6 209400.2 346223.8 0 0 0 302774.1 0 0 257495.4 177614.5 344056.7 278141 205991.5 274275.3 271244.3 203347.2 393841.1 279621.4 203976.5 229331.8 452689.1 192091.8 160363.4 177384.5 151873.4 175719.4 247220.5 114094 221340.2 367988 206494.5 253756.8 368968.1 439713.1 384896 333375.5 260800 143099.8 359138.5 271772.4 148801.6 336148.7 287547.2 168737.2 406217.9 189888 283151.3 434093.7 272894.6 301263.5 209318.5 396977.8 0 222755.3 128002.4 223478.2 0 150099.8 254442.6 227196.6 266982 211747.1 296824.3 225496.1 173580.5 264781.9 149638.6 257551.8 187880.5 317170.5 424456.3 203973.2 355934.4 312817.5 220265.1 300510.2 269154.4 156658.9 0 0 225676.7 251681.9 476649.8 232918.2 423880.4 217382.8 241780 198384.4 235415.2 264573.7 123138.7 204745.4 395796 196406.2 495796.3 354475.1 146056.1 221998.4 0 0 405390.2 279219.5 348433.4 247.1187_152 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde 2M-H;2M-H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 247.1187 152 4;4 247.1336_71.7 0 271393.4 227098.4 185624.7 0 0 23528.4 0 0 0 503251.4 0 0 0 244698.7 0 0 0 180286.4 0 0 0 0 0 84984.2 16527812.4 221944.5 192925.2 0 405966 0 0 134636.8 0 0 0 0 220704.2 356478.1 0 0 0 0 0 0 715428.3 0 0 172021.7 189147 220772.7 0 1007810.7 839793.8 0 0 0 0 1339995.9 1324666.7 0 380545.9 0 0 0 0 1844131.6 0 0 230379.7 104187.8 98969.8 717842.4 988415 1061120.2 1222453.5 0 0 757899.6 1363262.6 320130.6 0 0 0 277097.1 0 174683.6 0 0 247378.5 1165677.1 0 0 828865.2 0 498398.5 457036.1 995314.5 0 0 466036.1 0 0 0 128833.4 130806.9 23447.7 25603.1 0 0 0 265250.1 0 237251.7 149869 277709.1 111240.2 54026.3 28382.2 0 0 90207.8 0 15383056.1 0 0 0 0 213785.8 0 0 0 0 265958.6 0 0 0 0 0 0 0 0 0 0 62786.7 0 305981 298680.8 0 1140491 0 623516.3 166723.3 471136.1 0 0 0 0 277896.9 0 0 0 476463.8 0 865702.8 0 0 0 496234.7 0 0 0 0 820702.6 807838.2 629838.5 676308.6 0 0 0 0 0 1642073.1 0 0 1244424.4 0 642586.2 0 0 0 0 0 0 0 0 0 974034.3 1229741.2 940061.4 0 1010034.9 0 0 0 0 0 0 0 326943.2 0 0 0 0 933019.3 0 1791212 0 427033.8 0 289037.1 676433 748611.7 0 0 377991.1 515186.4 1054591.3 0 0 0 0 0 0 0 903262.9 0 0 640885.9 516538.7 0 0 0 0 703024.5 1221605.2 0 247.1336_71.7 C02771;C07609;C09301;C09345;C09378;C09386;C09440;C09488;C09507;C09534;C09537;C09544;C09556;C09562;C09626;C09660;C09687;C13455;C17887;C20400 12-Dihydrosantonin;12-Dihydro-alpha-santonin;Parthenolide;Artabsin;Artemorin;Confertin;Damsin;Eupatolide;Ivalin;Micheliolide;Pseudoivalin;Quadrone;Santamarin;Tamaulipin A;Tomentosin;Canellal;Muzigadial;Dehydrongaione;Illudin M;Abscisic aldehyde;Atractylenolide III;1-Deoxy-11-oxopentalenate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=BXBCLQRTBGRRDB-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 247.1336 71.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 247.1703_181.8 1464420.8 1530597.3 1483466.5 1846076.1 2277192 5296603.8 1465274 1722015.4 2111917 5112414 3583975.9 1912616.2 1413450.1 1165657 2145720.9 1514416.7 2111731 3276967.1 1557194.1 2496780.2 4325090.3 3027443 840984.1 1753337.1 2404428.7 2357718 2264552 1437613.2 5339498.6 4391102.7 2521318 2674911.5 5678530.6 1515506.8 2127103.8 2609971.9 3753870.2 1618803.5 1430574.7 2834595.1 812108.2 3262927.9 11344046.5 2775320.3 4308284.3 4653518.9 2986140.1 1892565.9 2389423.7 2573242.3 1445781.2 1376870.9 2635218.5 2600337.9 5317716.7 1102279.8 3452084.3 3078502.8 2422010.2 1666201.2 1423863.3 4377950.3 1470074.1 3196585.5 1227519.9 5195238.8 1530829.6 2976891.8 2974915.9 3351844.5 3371078.1 8428529.8 1596019.3 5333516.2 3135720.4 2983450.7 931900.6 835185.7 2976885.9 2827172.7 1396924.8 1980868.7 2050976.7 2033033 1277256.4 1316550.7 2395748.8 1446316.2 3014268.5 1871507.2 1279865.1 1254368.3 1895848.4 2412151.6 2547534.2 3608020.8 9818549.8 2920149.3 2464616.4 1994107.6 1549143.4 2469748.6 2094389 2725436.3 3698582.8 1952136.6 5873133.9 1546552.9 4860576.1 3239395.9 2533879 1968702.1 5262369.1 1332362.5 3610681.7 1579590.6 9407479.7 3360512.5 1236525.1 2849080.2 701671.2 6965223.3 2376215 2011818.3 2346966.2 4209357.8 1733405.4 1655692.5 1118412.2 2187798 990426.3 5356930.3 4064870.2 3130076.8 1299759.7 2227986 1567616.5 695001.4 2414925.9 3513597 3272422.8 3587261.7 1065436.5 1062166.4 5671087.8 2918942.7 2389082.9 2449114 1095279.5 1688625.2 1782816.9 964207.2 2524888.7 1326353 3220107.4 1296473.2 1949295.8 2335302.9 2100447.9 4693715.6 3047443.2 564095.3 2163455.6 1809265.4 5881853.5 3110577.4 4897018.3 3610716.9 1329442 1243687.7 1188141.8 1465918 2322847.3 1775375.8 1365917.6 1447715.3 4357934.4 2489928.4 6653477 2215907.1 2635844.8 1125921.9 1873860.5 3806793.5 5586356.5 2566581.7 4590190.3 1801815.4 2441091.5 2448123.5 1336145.9 1824830.3 8070875.8 7104718.3 4789254.7 1039927.4 2960482.6 1801427.5 1114294.3 1145636.7 1965073.4 1940483 4296428.6 2942751.9 2675007.9 3365803.7 3768905.5 2126109.8 2717234.7 1733866.5 1557807.9 1710695.8 8168319.2 1552036.8 2742892.4 1829787.9 11117720.1 2127756.9 2807752.5 5339779.5 3700816.5 2835359.7 1879879.4 1762042.1 2616925.9 3717111.3 2612903.9 1731598 2189160.2 777661.6 3370156.5 1426252.8 2069094.4 2543979.2 1898765.9 2108565.7 1979141 3232879.5 3136130.3 3898749.2 1009820.4 3790221.3 1603322.1 2016143 1894525.1 1215148.5 1964086.4 247.1703_181.8 - - - - - 247.1703 181.8 4 247.5745_33.4 0 1243120.6 0 724560 3144580.6 2109234.7 0 0 753530.7 1362632.7 613582.6 1135671.3 2289142.1 1704100.8 1734827.3 2550369.7 532067 2449047.6 1366200.6 3473134.6 3507432.4 930591.9 1775762.3 1439937.6 1785004 0 3485236.3 1521067.1 1914366.7 968163 1163733.1 2886078.9 336395.6 2588367.7 861018 1700051.5 1168536.5 974601.3 1727291 3463889.1 948562.7 819201.2 2424701.7 1269701.3 1938111.2 2268952.2 2182687.6 1812622.4 0 0 0 0 0 0 2010945.2 2640276.8 1423542.6 1492778.2 0 3189020.1 1963854.6 2572851.8 760515.7 2007342.9 1526941.5 1542639.1 1571009.5 1813274.8 0 1485660.6 3408544 1052157.9 1509047.5 0 1882709.8 4410779.3 1112226.4 1017604.8 640692.4 0 1232110.7 0 1138329.7 1000270.3 1380311.2 1123140.1 1953852.7 688198.2 1691447.8 976513.7 1827445 1590214.6 4547044.1 0 1763657.6 1107866.6 0 0 0 0 0 0 3678778.5 0 1262184.3 1968734.8 1899450.3 1337054.7 1591865.4 1894560 824574 1874877.8 2757216.6 1702044.5 1141335.4 1661075.8 1816361.6 2012260.6 1602252.2 816529 0 1155564.8 916490.8 5585883.9 0 1300651.6 551886.5 1449084.6 1501999.1 1542983.7 2472034.9 1435763.3 1763493.5 1279777.4 1306066.1 1556542.7 1963820 0 866321.3 1084953.2 1983315.1 0 1185737.8 1126066 2240216.2 1358181.7 0 3658549.7 0 0 0 2638476.6 885746.6 1242896.7 2045997.8 597628.5 1145271.3 1005634.5 629061.9 1436814.8 861742.9 2242186 1873301 0 1044676.1 1052148.6 935377.9 2105553.3 2744864.1 624471.5 882218.8 1125858.9 1558377.4 0 0 2109334 2401889.4 1930152.7 2521239.4 1920989.7 2261216.9 2370516.4 1466040.6 1365554.6 1583273.4 1542651.2 1733528 3903666.7 2846012 679994.4 224340.1 2504391.7 1556384.5 1274183.9 1542355.3 1533730.7 3501513.5 3644338 3549020.1 0 2936376.2 0 1914832.8 1362651.6 2241216.5 2159218.9 1451677 894758.1 1351609.8 1672272.6 1775496.3 1887341.7 1465233.9 6036721.3 0 1955425.9 591747.4 2100217.7 0 1224982.1 1458267.4 1660050.8 0 0 1585837.6 1526783.5 966814.5 0 2351544.7 1562472.3 2334927 1879174.1 0 1926180.5 0 1439859.2 2222088.3 1244432.8 978756.1 1569122.9 0 2320123.6 1284292.2 0 0 0 358673.3 247.5745_33.4 - - - - - 247.5745 33.4 4 247.9013_134.6 0 0 0 0 146177.4 156542.8 194595.4 124559.6 147207.7 94543 347451.9 0 76315.1 128545.2 243788.1 204799 147718.9 92023.8 0 181462.9 241665.8 172230.5 252706.3 134097.9 318451.7 0 0 109986.9 299021.3 255224.7 199765.9 187519.8 156958.6 287391.8 139384.7 375063.4 263372.2 147678.5 128828 443423.7 0 0 232480.4 243835.8 129458.7 321223 311129.1 95719.9 0 0 0 0 0 0 0 81873 206530.2 167708.3 290470.4 64938.8 262043 345564.4 244747.9 0 190241.6 174217.6 0 275133.8 218254.5 80936.8 191399.4 189431.3 40348.2 177772.3 0 0 0 150423.4 262979 366805.6 258831.7 223836 196109.7 353992.9 111629.4 230109.8 165320.9 196140.1 162153.6 318156.2 59278.9 345992.1 343166.7 99542.3 237731.3 122293 219359.8 0 0 0 0 0 0 244933.6 371459.3 315417.5 238312.3 63335.6 204762 100789.3 0 0 183698.4 326200.8 75543.8 297871.4 125914.4 333914 178636.4 340644 300224 111989.9 236925 0 79757.3 192381.3 76965.4 102162.1 241961.9 123657.5 353988 193303.7 307399.9 0 302921.9 160143.3 131782.1 225200.6 122995.8 128933.2 141282.5 225277.6 130379 206188.3 187952.9 294061.5 0 0 0 0 0 0 370074.5 195136.3 65773.3 107841.6 287001.6 249108.9 263924.8 217806.6 0 359666.1 226936.1 93571.3 269468.6 0 177093.1 222777.1 377725.9 285695.3 152747.8 39274.1 126422 0 0 0 137438.5 270985.6 0 53695.5 188775.7 126695.7 134095.6 0 0 307666.5 0 137931.4 236456.8 234861.5 210015.9 268295 0 0 209175.3 0 0 0 0 0 0 0 0 52307.7 53133.7 187039.6 151508.7 245697.5 241929.9 306784.5 135570.6 90876.8 0 201449.9 0 0 159018.2 0 0 0 0 0 0 0 344745.1 106643.5 174107.4 229370.6 209549.8 0 0 0 350688.1 253634.6 263547 0 0 351436.3 0 0 225494.1 0 0 0 0 0 0 247.9013_134.6 - - - - - 247.9013 134.6 4 247.9085_43.7 977373.4 756510 1196278.4 993864.7 1312473.9 2268861.8 3091791.5 1643357.7 3754415.7 2845426.3 1976208.9 2028434.4 1740742.2 1326021.9 2880439.9 2216085.2 888603.3 1959493.7 2735553 1844323.7 4099871 3490996.7 2777867.7 2521056 1576719.2 1202168 1181242.5 1985236.4 3539724.9 1697599.1 1012510 1752310.2 3744623.3 3599466.8 3236363.1 3196721.7 2508850.7 1440424.7 3187750.7 3065859.1 2985740.8 2179297.1 2552285.5 1709838.6 3338118.5 3067425.6 2701184.6 2856652.4 1071537.9 1165201.5 1145029.5 944288.1 1338447.9 1278976.5 2095247.9 3621812.3 2927966.8 3084446.7 1676040.6 2733929.3 3849396.1 2990327.7 3223364.3 2453829.3 4312536.9 1404126.6 1361174 1035805.8 1577667.4 2593446.1 2814641.5 3693023.2 2680711.6 2050354.6 1257289 1362283.2 3067930.9 2859655.9 2295913.7 1557329.5 1117546.2 1538394.2 1820453.3 1621594.9 2675768.9 1304907.2 2432636.9 1674228.5 3107748.5 2246775.2 4491908.6 1105848.8 3408916 1877005.8 1760493.5 2634535.6 2120252.1 1204966.8 1078892.2 1228074.6 1022375.8 1198796.6 1194129.1 2649278 709800.9 727644.4 2320096.9 2913114.4 2224017.2 1877788.3 3417734.1 2789227.5 3943732.5 2235609.5 1927650.1 1581912.5 3834730.3 1580798.4 3368017.5 2111218.8 2012801.6 1879695.6 3073328.5 1302023.1 3119694.5 1921253 3392582.2 2406909.5 1379573 1599011.2 1008233.4 3297568.9 3907195.3 3773998.9 876304.5 2699845.6 2312266.1 0 2302536.4 2510635 2593052.6 1995355.5 1813524.9 2974226.2 2974454.7 1779665.6 1204462.1 1205210.3 1031766.7 1377593.5 999764.1 1338555 1348161.2 804581.6 3318894.8 1442509.1 1467594.8 3012845 2349519.5 2234868.4 2447169.3 3110113.1 1804092.1 3322682.8 1929715.3 4036083.7 1746187.1 2134672.4 3029720 1525059.3 2976837.2 4475756.1 2259430.9 1199824.7 1323157.8 1982344.9 2008160.2 2169196.4 2272692.8 2490062.6 3045808.2 2147609.2 2199589.8 1777901.8 1530944.6 2973371.7 2241094.9 5708809.5 1934435.9 1483171.7 2868087.9 2528459.7 1883939.9 1713544.8 1457536.2 2636009.7 1703633.3 1728454.8 1320079.3 1291396.6 1240134.6 1371081.2 2853435.8 2895134.2 2274684.6 3153941.3 2615575.8 3002982.4 3768261.2 1178436.1 597126.2 691126.1 1691791.8 2960990.2 1459961.9 2217053.6 4579643 1679161.9 1856469.3 2233742.5 2658670.8 2620279 1174797 1277845.1 2593654.4 3292674.8 3337065.9 1576161.9 2454300.3 2352543.5 1628519.3 2741858.9 2334868.3 2382621 0 2145226.7 1706602.1 4317242.6 1876527.6 3063572.6 1558733.7 3984058.2 2550740.2 1241245.5 1153599.5 1460341.3 1224827.8 247.9085_43.7 - - - - - 247.9085 43.7 4 248.0272_45.1 0 0 0 0 521499.3 0 6076388.1 0 0 0 0 283528.9 0 0 487512.4 90739 0 1269971.7 0 0 0 0 0 1206539.8 305715.7 0 0 0 0 0 0 0 823741.7 0 0 782131.5 177380.3 204750.6 0 0 0 1112681.9 143759.3 0 0 0 0 482973.4 0 0 0 0 0 0 0 0 0 0 1972365.9 223245.8 2792680.3 0 0 0 0 139494.4 0 486967.6 191094.7 271862.3 0 0 0 852396.9 0 0 0 489280.7 1002927.1 0 0 0 1588810.8 204085.8 0 0 0 0 1132297.4 340633.5 2774856.3 0 0 981379.3 117866.6 0 1268421.9 0 0 0 0 0 0 0 0 0 0 0 397508.7 0 0 0 0 0 0 0 0 433805 0 363572.1 0 550856.5 0 0 0 0 0 0 0 0 0 0 446073.4 0 0 0 0 0 469384 392942.6 0 0 786192 2892106.9 0 0 0 0 0 0 0 0 0 1542854.4 467588 0 915964 0 0 0 0 0 0 0 1997787.9 0 392029.9 0 0 502052.9 0 612509.1 1775290.9 0 0 0 0 0 408209.6 0 0 0 0 0 0 0 528433.6 631536.3 201688.6 0 0 2325811.5 0 0 330040.3 0 0 0 0 0 0 0 0 0 0 0 0 0 628551.5 4430199.9 248566.9 264324.8 0 282939.1 180944.4 188547.1 0 0 0 0 0 0 0 0 0 0 0 274801.9 0 646669.7 0 0 0 0 0 0 0 0 4355420.1 0 0 0 0 0 0 0 0 248.0272_45.1 C14506;C18950 Chlorpropham;Chloropropham;N-3-Chlorophenylisopropylcarbamate;Carbanolate M+Cl;M+Cl Multiple NA;NA 248.0272 45.1 4;4 248.0541_25.1 2452377.6 3716663 2943639.6 2937509.3 4168482.4 2683496.6 2746473.6 3704623.2 3078428.4 2876891.3 6437372 3295301.1 4875955.1 4232407.9 2631082.2 2977812.7 5196019.7 5947525.4 3488426.2 5577962.1 3150069.5 2907610.4 3216551.9 2327228.3 3378785.1 3295861 2900632.1 1629973.6 3603067.8 2003784.9 6053878.5 4153758.7 3253533.4 2360837.7 2931601.9 2525627.8 3477134.5 3174591.1 3478114.8 2970959.5 1847157.3 3228478.4 3292333.2 4779380.7 2520410.4 2458656.1 4222460.9 4066945.2 3821835.8 3024182.3 3852199.2 3588927.6 3232329.8 2973741.7 2504806.9 2306085 3404704.8 3330801.6 2309414.9 4278991 2866558.2 5493972.8 3251925.2 2091729.9 5210562.8 3764645.6 4628662 3677905.5 2009561 3664245.3 6372866.7 4083553.8 3023109 4199990.6 3187719.2 3339611.1 2868984.5 2875000.7 2860541.4 3347054.6 1866992.3 3402439.3 2071496.5 2079396.9 2966308.2 5073245.8 3036304.6 2133664.3 5919916.3 5241163.9 3837173 4574332.9 5066618.1 2911722.5 2324543.2 2670655.2 3088959 3275117.3 3538381.5 3311362.2 3916593.9 3221179.5 3485899.3 3102127.6 2793550 2307281.4 4802073.2 2707356.9 3696431.7 3879337.7 3076650.2 2533660.1 4230234.7 3756274.2 3119344.4 2571097 3638852.7 5794885.6 2455238.5 3463457.6 3623243.2 7724612.6 4459071 3708278 3212823.5 3839909.9 3561843.4 3980595.6 3342889.4 3909676.7 3366546.4 2622392.1 5136787.5 2906969.6 3339872.7 3261526 4024377 1216278.6 3567540.1 3320315.4 3945517.2 2517490.1 3696133.2 3278417.9 3743262.8 2702636.2 2482690 3211307.2 3583665 3849364 2780446.4 3008131 2783993.1 2222337.6 2610073.6 3886836 4221950 4317395.5 4068118.3 3819550.2 2716848.8 4243853.9 2711583 5570675.5 2182608.7 1379554.5 3178475.3 5418676.9 3489352.2 5038113.7 3435414.8 3247976.2 2600315.7 3282396.9 2673359.6 3282979.5 2889431.6 4136265.2 2666338.5 4086677.2 4992370.6 1813190.1 2020926.2 3836299 5077037.1 4792385.8 1711517.7 2379942.7 2420059.8 5152616.4 3811175.4 4350787.7 3708486.4 5316107.7 1905709.3 2768945.3 3747659.8 3523426.5 3274284.2 3784770.2 3180255.9 2894386.3 4083628.6 2135650.7 3405313 3303941.9 3582714.1 3109622.8 3921294.8 2568050.5 2607805.7 3153713 5071276.7 4643986.5 5358417.3 2822904.6 4254831.7 3771466.4 2302947 3828753.8 4124625.8 5054822.8 3043585.9 2959187 3154166.1 4341782.5 2119259.6 4440934.5 2411490.7 2585430.8 2870481.2 6142725.2 2115641.1 2345964.4 844645.8 3443740.8 3552236.4 3819744 2856049.2 3117978.8 3049502 6187577.4 3586603.9 2988584.7 3040201.4 4074577 3340890.9 248.0541_25.1 C00826 L-Arogenate;L-Arogenic acid;Pretyrosine M+Na-2H Unique NA 248.0541 25.1 4 248.072_148.2 1896676.9 485261.5 559033.8 499065.3 1379475.5 586498.9 549687 604525.4 559802 485407.5 457923 615138.7 884268.5 522261.8 760961.3 595869.3 604427.1 585323.5 454632.3 658664.4 617002.4 591196.5 760587.2 791210.5 447958.4 356883.7 383413.1 502649.7 695901.3 483694.2 544321.4 645546.9 465174.1 624340.1 573092.5 388339.3 551360.8 674993.2 585900.6 497429.3 554496.9 328668.1 463772 610596.7 644226.5 570881 910197.7 989497.4 400120.9 361142.8 632377.7 468796.6 268890.9 415315.2 664400.1 811177.3 996659.7 749838.3 456929.4 504473.4 1275410.3 527824.4 920543.6 517881.9 725706.5 900858 900703.4 872584 532142.6 693981.5 443153.5 852885.3 562888.4 638808.8 280146.8 367659.3 716433.6 847536.2 187440.2 765535.4 577427.6 854001.5 688034.1 739119.5 586386.9 463180 695106.2 713211.4 460308.1 798814.2 443903.4 405198.6 490204.2 310847.9 784635.9 604810.7 506340.5 347346.8 258983.1 141477.6 389114.6 349675.7 339552.6 327856.7 528595.5 426526.8 817427.2 676085 786135.6 640137.5 716542.3 510317.4 559182.5 628105.7 638767.3 872214.6 293763.1 540531.6 422880.8 569534.4 565084.7 487714.8 589625.5 405452.1 485460.7 456125.3 284377.7 841552.7 760988.5 747329.8 631302.1 466170.3 839066.2 692370.1 916591.7 530506.3 443577.9 973792.3 460136.7 1466657.4 781321.8 559734.9 1084004.5 918124.8 721845 711997.7 428890.6 378230.4 475105.6 327580.3 514758.6 370961.8 438505.9 434369.8 818614.8 35058.3 964648.5 593766.4 959187.2 841273.4 596567.6 474727 818161.9 450355.1 177236.2 133423.9 900690.8 705416.9 445610.4 545648.5 501432.1 666063.6 421367.1 495800 245658.3 377530.8 722006.9 517622.4 614814.1 760666.3 747621.5 787550.1 754824.9 926022.8 890350 874267.9 843117.6 511230.8 519737.2 809257.5 501301.2 957041.8 926434.5 832968.4 693227.8 808380 628057.3 359257.7 192250.4 984418 179945.1 645601.7 723481.6 531071.8 945761.5 970772.6 1205460.6 726029.5 346252.4 749097.5 687139.7 431835.2 593023.8 505456.9 524206.4 405973.6 851524.3 617228.7 771886.1 248136.9 825021.9 649984.8 332285.2 430246.1 778442.9 774458.9 600244.7 585944 626803.8 552262.4 734625 687698.8 405217.3 609012.1 795186.3 586940.7 655848.8 378755 428130.3 536719.2 383284.4 1068280.6 613743.4 425856.2 14908.9 318347.8 667394 248.072_148.2 C10661;C19290 Dubamine;Phenazopyridine hydrochloride M-H;M-H Multiple NA;NA 248.072 148.2 3;3 248.08_151.2 255382.2 512584.2 446119.7 579759.2 385488.7 535280.8 156831.1 203519.2 353522.7 299886.3 305607.1 403408.3 152672 386612.8 345775.2 331109.5 286209.3 418208.5 282117 448156.1 202914.8 276178.7 465581.3 283373.3 371687.7 252007.4 532943.2 276208.4 355662.5 228043.9 338892.8 188864.9 388015.5 622489.4 454128.4 270000.3 211748.4 277794.1 267331.6 231176.7 142185.5 209891.5 258951.3 253121.8 240502.9 358243.4 371376.3 403408.7 351496.8 315694.8 298291 556730.2 503813.1 410830.1 379530.7 357406.2 406346.8 457262.8 183004.6 240661.2 266660.2 309749.1 376061.3 282112.2 370661.8 222315.9 274185.9 231998.5 348350.5 502724.4 218603.9 599505.9 310929 368717.8 342794.4 232528.4 292923.4 281213.3 203069.6 492873 254642.8 401674.9 188885.3 339826.3 415320.6 171332.3 293043.4 223526.8 178322.7 426912.7 287446.2 315399.7 208520.8 185646 174152.5 267135.9 544558.7 395455.4 318232.1 497828.7 343769.6 321383.7 367579.8 239368.3 281643.5 333142.3 224560.4 175538.6 364127.3 226623.8 165625.9 405488 401473.3 312450.1 436000.5 272402.4 301043.8 283451.7 314093 199955.5 301728.7 311599.6 443036.3 435236.9 353776.8 286962.3 285668.4 189277.6 297757.4 260694.4 268627.6 460947.4 527328 255070.6 420462.2 845269.2 278947.4 279537.2 198446 270732.2 233621.8 225261.2 303876.5 225783 544956.9 367003.7 481378.6 427758.5 446755.4 422770.2 462078.8 315404 366114.2 364731.9 355751.6 298128.4 157176.5 308483.3 318996.9 552343.8 282504.2 204925.4 338152 382489.5 136030.1 296724.3 482302.4 235457.6 217269.7 146317.6 399125.5 310268.3 181166.7 511221.9 352078.6 291440.5 326143.4 270966.6 279125.3 292583.4 169362.7 377999.3 212061 171925.6 186558.3 474344.9 214608.1 311835.8 265695.8 309991.7 196782.5 601116.1 436962.9 362203.2 590405.4 350285.5 419856.8 421777.9 477322.3 327092.3 490951.5 394802.9 359615.7 417485.1 280681.1 231123.5 292601.1 172402.1 202233.4 186848.4 347022.4 180668.5 270348.8 369337.3 251705.1 257329.9 393578 359795.1 364344.3 251876.8 234272.4 238651.7 411183.6 322881.4 335434.6 451639.7 440092.5 262231.6 333077.8 457110.4 81064.8 134863.6 509588.5 366530.9 398253.5 318252 219991.1 248139.6 274692 680454.3 422470 474826.5 248540.4 353179.4 218514.6 403550 514985.7 248.08_151.2 - - - - - 248.08 151.2 4 248.08_53.7 25199578.8 32577108.3 6375677.9 7098523.1 9842714.5 27636762.9 0 5183363.6 438089.7 401634.7 2083161.1 20139375.6 0 20219018.8 3319802.4 0 5272243.5 36698464.8 10283068.8 28249470.5 1840570.6 13567421.1 13618990.4 1272981.7 10050266.1 14255593.7 14358163.1 201573 2246215.7 7132293.7 0 894871.1 929775.6 5538651.5 775387.4 19788130.4 0 10548569 9161386.1 0 0 0 3878461.9 0 1218922.2 4151230.7 589964.5 399564 15875800.7 14861841.8 8477425.3 5678520.1 6748242.2 6563693.8 625603.2 7423982.2 6989157.9 4132235.2 2131964.3 1375330.6 4840223.9 16410774.3 2522198.5 32167682.6 7839524.4 2466445.8 3415466.1 1940149 4226384.3 3326743.8 1565463.4 133003552.7 2937388.2 2659038.6 8886194.5 9153738 8315533.1 1263195.8 3064207.2 10394725.1 14533414.4 6011053.5 13872196.6 17011337.4 1179647.6 1123626.8 1156516.7 649401.7 1267379.5 2487320.5 1445208.9 3653178.6 1923031.5 946202.9 391578.9 262675.7 8913932 8431459.3 8644078.3 10709653.7 5734840 5073774.1 5390436.5 3337153.1 3286868.3 2926550.7 3068331 3208506.5 2880991.4 3943342.7 2958242.4 5810479 5160007 4609859.8 6834802.9 7746244.4 4863138.3 4340896.7 13861048.9 3677414.5 3911786.9 3198080.9 3277890 5042520.6 4979201.9 4133029.9 4050949.9 3384434.7 4010470.7 3024825.5 4028216.8 6359732.1 5069195.4 4581317.6 7335218.9 138932721.3 4375283 3165038.5 3386751.8 3569751.9 2966561 3685458.8 8731684.6 4851900.6 30905334.7 19272584.3 9781754.9 9823304.3 6009838.8 17056489 35319895.1 26991193.9 12919357 17365465.3 0 59291257.5 0 0 0 10448099.8 9940940.6 0 0 11459989.4 0 0 0 0 0 0 10321050.2 0 0 18728940.6 15729160.8 0 2341938.1 0 0 3543808 0 4214427.4 0 0 0 29884481.1 0 4983621.2 0 924723.1 0 16297996.1 26801252.7 0 19026945.8 19244379.5 43338061.2 28727460.1 18417683.4 14587982.4 1934501 1885087.2 1917846 7008730 25317034.7 1730618.6 1750955.6 3852205.6 4529089.1 2010483.8 22332895.9 1421473.5 13963781.2 10573606.5 1804453.8 3514224.8 3802939.6 8954863.1 3296565.9 2500800.4 2882888.1 4371998.9 4255453.2 4254153 3829871.6 1111335.8 4500446.7 5431711.4 6787792.3 4159298.9 3378915.1 1216409.9 3488547.2 3865154.4 638317.2 4829607.1 6313232.1 11328534.1 2221337.4 4771215.6 2974799.9 2753980.7 2468873.3 5147452.2 5169402.1 13950610.8 125373012.6 248.08_53.7 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M-H Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 248.08 53.7 2 248.0917_47.4 152517.8 0 0 0 156460.9 911216 166753.5 59182.8 545299.3 943343.7 801355 840621 551168.4 402869.4 465675.6 2036241.4 0 0 152521.1 1278266.6 545840.8 547898.6 149677 0 306019.2 0 0 140507 104010.6 199944.4 0 0 151739.1 325095.1 708190.9 122560.6 372922.4 382437.3 0 370883.2 323372.8 843352.2 0 286594.3 436820.5 0 0 738840.6 0 0 0 0 0 0 0 603376.6 166872.2 237968.3 662744.1 326811.1 415075.2 0 403091.7 0 919439.5 584680.1 1350372.2 121406 594064.4 23899.5 0 948547.9 0 0 0 0 882364.5 684640 11823 0 648926.9 97786.7 365958.4 0 0 942974.4 35007.2 329762.2 0 242374.7 196380.9 332362.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292409 0 0 486186.9 0 0 122963.1 357527.2 232415.6 0 347186 0 0 0 367364.2 0 0 292986.8 0 510427.9 0 0 0 1695460.7 0 429458.9 1335389.2 511503.3 0 0 0 0 125353.9 0 246000.4 305030 300794.7 0 0 0 0 0 0 0 0 0 379243.2 0 376238.1 0 0 0 322572 0 0 233116 231597.4 519319.4 0 0 0 0 0 156806.2 0 0 0 0 0 213896.3 0 0 733512.2 0 226421.1 1149721.3 0 0 0 288697.9 1356313.3 0 470458.1 0 0 0 0 195444.5 610586.8 0 0 0 0 0 0 0 0 0 0 0 465795.5 115204 1320726.9 183588.3 494287.4 487137.2 0 0 128343.6 0 0 692349.9 0 0 0 0 0 0 0 0 0 0 264476.6 0 0 0 0 0 91520.9 395794.2 0 1174709.5 0 0 0 0 0 0 0 0 248.0917_47.4 C16724 Strictosamide M-2H Unique NA 248.0917 47.4 4 248.1736_176.7 155266.9 689769.2 485383.1 543179.7 756910.2 1155257.5 320673.3 515984.8 752644 1033933.5 590724 471364.3 516753.6 220794.3 547366.9 620462.3 408185.2 896387.9 538967.2 878310.7 778848.9 1109285.3 211574.5 454268.4 652770.5 751675.3 591316 480121.1 1273055 1153564 653964.2 978492.8 891576.3 263362.9 597456.3 465006.1 1074180.6 502306.4 354466.6 770461.9 120243.7 616210.2 1540328.3 860636.6 610385.8 674170.4 814140 575734.4 482469.1 542883.6 827369.6 696896.8 618392.8 582269.6 1070095.7 379227.2 779082.8 788633.1 605089 597293 572151.5 1061662.1 388135.9 1297912.3 497572.3 1179619.1 667933.2 434904.2 797866 757694.7 763452.5 1147026.6 803804.6 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luciferin M-H Unique NA 248.9787 27.7 3 249.0327_26.2 1925698 0 0 3305867.7 0 2972070.9 4614485.7 6569351.7 0 3343699.9 4835723.7 2173499.6 1663396.1 9105648.3 0 7628939.4 2456299.3 3980316.3 5047414.8 2451689.3 1598924.6 8566866.9 2834779.9 1810352.1 1874792.3 1692047.9 0 3316580 4266081.7 3965048.4 0 2355286.9 2322777 5082574 362435.6 3747031.3 4914568.6 8787552.8 3587540.8 2574191.7 2704944.9 3992054.1 0 2229027.7 0 0 2815741 4677537.2 3561362.3 2822090.1 1107005.5 0 3826338.6 1821373 6884370.2 4262508.3 3198457.3 2659931.5 4411947 4440639.7 2083398.5 0 0 6550741.5 2068936.2 3525101.7 3339184.9 3534753.3 1662880.8 6358141.2 4973597.2 3145246.2 3402554.2 6426277.7 273817.7 0 3340742.8 3776616 770968.2 4704562.5 4407373 7484318.6 6712307.1 4263669.1 5835514.6 1527760.7 2099712 5363032.8 1690442.6 3856512.3 2175631.2 5957511.6 5561775.1 3327144.9 4946898.2 2073892.6 4104639.8 404511.9 0 2854723.9 2633097.6 1328588.4 1547003.3 3787052 2568584.4 3726036.9 3872671.4 5928712.2 2569408.3 2576883.1 2391081.4 7641980.5 2387198.4 8390074.9 3324358.8 1455470.4 4098036.7 1763174.2 3688623 1951911.7 3986283.8 2610744.4 6046017.4 2366105.2 4513162 0 180140.5 6199825.7 3289778.2 3182677.8 1942781.5 2388400.7 2330785.4 3807246.5 3560625 1430456.8 7529316.4 0 5483662.7 2784004.4 7756382.7 3641425.8 1663655.6 6451418.2 2599699.8 4898209.9 0 0 4610876.5 0 2328245.3 1080252.3 7762876.4 1269367.3 3282318 8220658.7 2465662.1 4458145.1 2099424.7 1812908.9 2407786 3218194.3 4367025.8 2501764.5 3521719.7 6479474.4 4010820 1792718.6 4919141.7 2356128.9 5801628.7 4913858.4 2787410.7 525612 1796248.8 4799294.1 0 0 4322630.2 3395903.4 7027597 1889243.2 7615901.6 0 0 1969005.1 2492430.1 5023697.6 1161785.2 2224456.2 5643149.8 4433141 3394398.8 0 3644916 4619899.6 0 309248.8 0 0 8636129.3 1738294.5 2450031.3 0 4880455.4 570153.9 5253574.1 5791115.2 789479.3 799397.9 7071125.4 6883996.4 2269382.1 770359.9 2174754.1 2789033.3 4853258.4 2498344.6 1988216.5 6638350.3 5635003.8 2520729.2 2699710.6 2536038.6 2803663 4728479.7 4742311.7 2486433 5802030.1 5308355.6 4021165.9 6551725.3 3424512.3 3478104.2 271515.5 2003726.6 4568585.3 6473867.5 915227.5 0 3696602.8 3472905.8 2460263.6 0 4511896.1 1933457.9 2795683.7 249.0327_26.2 - - - - - 249.0327 26.2 4 249.0514_28.2 8406604.2 3815642.2 3042945.5 3090038.4 6950651 3447495.5 3004330.3 3249963.2 3125853.8 3820252.4 3690346.8 2986119.9 3736997.3 5149996.4 2454058.3 2584376.9 3704252.6 3114342.2 2142049.2 3313453.3 3045175.8 2947175.9 3148739.7 2931283.7 3910970.7 2739204.7 2417903.2 5213639.6 2958040.5 3058795.6 3104213.6 3097732.2 4184430.3 3452847.8 2416198.5 4391429.2 3059634.6 3972245.2 2623687.6 3546058.7 3566228.8 2778051.9 3180261.9 6606363.2 6255503.8 4275097.5 6327596.4 7320550.7 3415638.3 3146660.2 5610653.1 3888186.2 2966242.9 2661877.7 3520422.9 7155954.8 4570522.9 3280597.5 3441729.3 4447523 3055940.2 1777102.7 2656542.5 3654327.7 1958786.3 2909715.8 3450746.3 8003143.9 3593928.9 4086206.2 1891711.8 2738249 4398385.3 4232627.5 3479977.2 3272944.7 3685883.8 3595053.9 3949408.4 8771694 4259962.1 4129013.7 3840454.5 4271789.3 3680835.5 3586366.2 3879117.5 3205150.2 2309657 5007984.7 4745011 4102777.6 4618503.2 4952844.9 3854822.6 2480546 3374007 3625071.6 3405886.5 2816610.7 3437432.9 2646522.9 3501221.1 2336405 3735272.3 3382808.4 3972613.1 3542325.4 3644627.7 3640720.9 5234643.7 2947004.4 3154443.4 3848651.4 4141790.3 4564751.4 3662184 3793937.2 5576141.3 3787383.1 3841137.2 3735284.8 3206627.1 4148334.3 3634991 4103958.8 3757302.9 3369190.6 3556608.6 3905838.8 3054080.8 3712280.6 4081318.4 2983523.1 4397247.7 2253011.6 2996926.6 8877275.4 2837890.7 8345584.2 4700418.4 2949097.2 7310259 4813702.6 3667900.5 3085336.2 3020184.5 3037613.9 3734585.4 4326824.7 3681193.6 3363504.3 3772200.2 2380472.1 4372147.5 3413282.7 4132776.4 3054965.6 4571586.3 4523108.9 3493830.5 3850196.5 3755666.3 4373764.6 1271747.3 2950303.4 4660594 3969595.3 2382069.6 3710398.3 5249178.7 3565982.8 2845005.7 3187512.9 2920571.6 3318263.7 4031556.4 0 2019221.1 6986954.3 2464431 3619292.4 2989028.3 4078904.8 3585375.4 4764552 2819606.4 3623316.4 3579833.1 4615471.1 3738406.5 10157874.3 5346448.9 2811810.6 2080955.4 5518134.5 3242531.7 4010666.8 3230769.4 4521160.4 3135319.2 3473305.3 2206540.3 5457112.6 7392639 2684548.1 2803093.2 5524642.8 3888003.1 4861898.9 3064370 3652782.2 3208914.2 4338014.1 3882254.1 4555317.6 2869674.4 2190125.8 6637380.5 3686261.1 4058495.5 2559845.3 3781926.2 4258149.2 3286644 4367449.4 3245641 3595498.2 3881746.3 3458671.3 3601937.8 3963835.4 3995064.2 4458189.5 0 5486350.3 3294686.9 2274376.4 3082428.4 4120589.9 4688819.7 2250033.4 4225724 4533295.5 3540438.5 4706587.6 3404176.6 249.0514_28.2 C08566 Portulacaxanthin III M-H2O-H Unique NA 249.0514 28.2 4 249.0614_20.4 4452459.7 305961 325058.9 315227.3 0 0 0 0 0 0 833845.3 0 0 0 0 0 0 0 310521.5 0 0 307340.5 0 0 0 0 0 307840.9 0 0 0 0 0 0 328395.5 0 0 318712.8 317448.8 0 296556.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93105 0 79821.8 1734706.1 0 0 4165101.6 0 0 2357760 94019.4 1921007.9 0 97951.6 0 0 0 0 0 71944 0 0 77150.3 0 77670 0 0 113652.4 99702.6 1563322 99619.6 96006.6 0 0 0 97852.8 0 0 426177.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2307323.2 0 0 0 0 0 2313084.5 0 0 0 0 1196208.1 0 0 0 0 2694637.8 0 0 0 2029960.2 12179.1 0 0 0 0 0 2811737.3 0 0 0 0 0 0 0 46813.9 1183067.6 1498704.9 40742.5 27063.5 26190.7 9701.3 0 0 0 20887.3 3307.6 0 2316458.8 0 0 0 52827.5 0 0 0 0 0 897465.2 2615163.4 0 0 0 0 603648.2 0 0 0 0 0 0 0 0 0 0 0 3592409 0 211809.7 24174.5 0 145145.4 0 0 1795613.4 0 0 1151650.7 0 0 0 750491.5 0 0 0 0 1405439.3 0 0 3279434.4 0 1925138.6 0 0 0 0 2968646.4 0 0 0 3339847.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1188293.6 0 1804187.9 0 2162571.9 2131576.2 0 249.0614_20.4 C18564 Glyphosate-isopropylammonium M+Na-2H Unique NA 249.0614 20.4 4 249.0775_49.3 869790.8 2281397.8 0 0 0 2172754.2 0 1432374 0 8632.8 0 458581.9 0 5022484.5 4144324.2 1843640.4 4630844.7 938422.7 75972.1 1852874.6 0 229826.1 271589 0 4679740.8 180509.9 112048.9 0 1648413.7 3130944.5 0 0 0 8690219.2 0 2897578.1 0 71540 49106.5 0 0 0 28783.4 0 0 0 0 0 1732392 1922983.8 0 616961.7 2343851.2 810106.2 0 2140129.1 3436876.8 0 542001 0 538684.5 1571802 453281.7 3171669.2 730748.3 2025366.2 509612 265981.4 0 0 459969.6 12830755 314814.9 3692726.5 724680.1 3958212.1 879547.7 380124.6 467765.9 2492678.1 1340007.1 2087566.5 1381945.2 1631034.5 0 302306.9 0 0 261072.7 603230.4 0 419649.7 262639.5 0 0 0 906633.2 3891815.4 863841.9 1082730.8 718775.4 0 0 570900.6 557350.8 0 506832.9 0 0 0 0 1457248.3 1539407.8 1575821.9 764039.1 1839718.7 589924.4 0 2001193.1 0 527559.7 517265.5 0 0 2120002 0 1843389.9 563331.5 0 0 0 4221700.5 631225.1 696426.6 803330.9 12732844 0 0 0 0 0 557050.5 2024129.6 0 3622598.7 1852265.4 1810811.8 2758970.5 646426.7 4878685.4 3363695.7 282196.7 0 0 0 1886573.6 0 0 0 1270885.3 2536485.8 0 0 2009725.2 0 0 0 0 652127 0 3760371.4 0 0 3696624.2 1729397 0 3080657.8 0 0 6247311.5 0 0 0 0 0 2216369.1 0 3880756.1 0 0 0 4566069.1 405566.2 2423908.5 0 1883100.8 3399376.2 399395.3 0 5509448.3 0 0 0 763489 1942146.3 0 0 340626.5 463899.1 648814.4 1850483.1 0 1156929.4 3835758.6 250035.7 0 724936.4 752367.4 0 0 0 602029.3 0 453427.5 549500.9 0 0 2064546.3 1911654.4 574393.8 0 0 2865262.9 0 0 679204.8 585489.6 1007025 537383.8 2831962.8 551025.8 0 0 0 556418.1 1073472.3 10148973 249.0775_49.3 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M_[-0] Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 249.0775 49.3 2 249.0832_54.6 0 0 1456547.9 0 0 494360.6 0 0 0 0 0 0 0 0 0 0 0 695675.2 0 628268 0 0 0 0 0 0 0 261918.3 0 0 0 0 0 0 0 0 0 486745.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532833.5 0 1025978 225369.4 0 0 0 0 0 0 5136664.7 0 0 327010.9 0 0 0 0 0 415623.7 0 388913 518090.1 0 0 0 0 0 99019.6 0 0 0 0 0 0 234117.7 0 0 353607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237922.7 0 0 401023.1 0 0 0 0 0 258954.8 0 0 0 0 0 0 0 0 0 0 5182168.3 0 0 0 0 0 0 0 0 961373.8 602639.2 324713.9 0 0 0 660157.5 588030.2 2086975.4 0 0 1137006.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316430.6 0 0 0 0 0 0 0 0 0 0 514030.1 0 0 0 0 0 0 0 0 296758.8 438341.8 0 701953.6 0 0 0 0 0 0 375470.6 0 0 0 0 0 266875.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178941.4 3187116 249.0832_54.6 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M_[-0] Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 249.0832 54.6 2 249.0881_26.1 2614635.6 2021437.9 1813028.7 1737395 3103551.4 2739500.6 3149815.9 3112502.8 3618796.3 4171302.3 1611507.2 2356403.8 2343217.4 3559717.1 2244435.2 3179316.3 2721600.2 3937242.4 2262697.3 2759930.5 2843966.3 2453584.3 2049760.8 1734671.7 2372960.8 4117673 5411399.8 2698852.2 2747336.1 1758491.1 4167504 2982425.3 1861233.8 1824822.5 4239803.8 2363992.7 3359492.9 2440648.6 3729880.8 3050784.9 1904730.2 1953025 2208517.5 1927291.6 2391097.3 2168026.3 2087254.3 3311328.3 1752948.1 1901840.8 2147317 1905014 1329002 1623581.4 2576091.2 3362697.9 2644294.9 2569217.7 3005267.8 3516416.1 4143808.9 2883343.8 2883291.4 2649095.3 2945947.5 4136376.2 3043166.9 2941470.1 2024283.6 2205718.8 3339682 2213650.6 3374249.2 2230175.7 1490497.6 1595473.1 4401363.6 2074016.4 1940687.2 2734203.8 1623410.4 2062804.3 3072071.2 2495873.5 2895497 3022326.9 2136973.7 3105609.7 4246446.4 2115339.6 5065022.1 2212064.9 3150068.5 2818100 1710925 1740955.1 2215605.4 2774337.3 1834117.1 2230108.6 1952215.3 1767195.4 3202680.5 3403100.3 4339385.9 1686095.2 3212614 2590420.1 1757534.3 2070463.5 2499322.6 5020467.1 4575666 2774946.7 3021964.9 1981696.7 2811562.4 3375698.4 2611664.9 2705435.3 2555613.1 2968486.8 2979056.4 3087495.9 2533789.6 2373797.8 4176446.6 2435698.6 2528241.7 2190251.3 2726594.9 1576170.9 3223701.6 2985029.8 4194830.5 2743383.2 3322437.1 1612217.8 2393841.6 2661513.5 2817083.8 1998453.2 2413634.8 3035898 2762205.1 1815499.1 2230900.9 1462864.5 1680343.8 2049292.9 3939807.9 1934460.3 1925050.6 1878354.5 2969208.6 2675170.6 1946584.8 2019651.2 1698963.2 3274454.6 2731478.7 3125578.3 1829514.7 2385912.7 3281533.2 2823819.5 2030342.5 1925843.2 1546441 2784325.8 2500475.3 1996416.4 2582043 3186028.7 2552145.1 2558923.4 1939424.3 0 2092338.9 1911174.8 4646274.1 2413608 1929634.4 1914502.5 3265447.8 2615956.5 2811688.2 2105670.3 4072093.9 3426659.2 2813746.9 3686879.6 2783684.8 4857328.4 2854111 2085146.4 4823902.2 3888619.1 2409347.7 2621823.6 1672278.7 2589186 2403724.5 2126167.5 1952560.5 2882413.8 3036576.4 2131646 1747500.5 3094774 2692781.1 3410174.2 2166809.8 2677569.7 2707601.2 3199875 2336681.6 3550804.1 1623993.3 3209667.4 1856884.7 4735254.9 1308621.9 3025142.3 3094251.4 2990488.8 4111871.9 2228476.3 2047139.8 2550754.8 5352923.5 2152124.3 3675931.5 1888614.4 0 2173368.2 3014559.2 2957866.8 1779651.8 2383762.1 1375825.3 3274976.3 2586448.6 3087545.9 3113857.8 1883826.4 3588158.3 249.0881_26.1 C13733;C19461 (S)-ATPA;Musk ambrette M+Na-2H;M-H2O-H Multiple NA;NA 249.0881 26.1 4;4 249.1131_57.7 2028064.1 532771.9 835363.3 1545275.4 2026291 2125080.7 1110305.6 984829.6 4582216.2 2268605 1894767.3 2400983.7 221156.1 2010627.3 1400177.2 3646077.8 1306606.9 1958959.4 1544877.8 3461999.6 1125589.4 2383989.7 649396 487977.4 1026519 3544223.5 1299569.6 79102.3 644915.7 1758484.8 4375505.7 1473501 4947064.8 1237385.7 1690203.2 3585074.1 1077769.6 1039818.8 860780.1 596478.8 1620894.5 3152271.2 200345.1 1734977.4 3803754.3 3123144.7 2492681.3 1385833.9 1101818.1 1682813.6 434301.3 760988.7 1153866.4 1647897 654549.7 373404.4 854189.3 1294264 1202904.7 3644105.8 1275374.5 1163506.4 536046 1230603.1 1622694 3299064 4309581.1 2066962.7 2279201.3 2059069.3 2016858.1 830443 1205104.5 311022 563591.8 1112572.3 909929.4 2137554.2 922043.9 529194.7 4571333.7 757216.3 2008804.5 1708915.4 1702315.8 3975383 1594386.9 2035863.9 4616298.3 1792970 3581524.6 4564471.3 2396678 796591.8 1358540.1 1353018.2 4500224.4 1518403.8 1640953.7 599160.1 1017754 2056766.5 638359.5 1862199.6 1185060.5 1398999.1 4056749.2 489349.7 881638 1042991.9 796714.2 727431.7 2809460.6 1654269.5 3974222.6 721928.6 1752761.8 3066360.7 627388.7 3901810.4 1755136.8 2995138.3 1314586.9 198523.6 2106178.2 732336 2332202.5 1531808.5 2024046.3 886840.3 131997.5 974215 4305434.9 1951259 620456.2 1535226.5 4202520.2 1136834.7 3686784.1 969087.9 3343502 967278.2 1435363.5 3564755.3 3813740.6 775915 2364135.3 2019216.5 1322160.7 1788661.6 4380744.4 979461.2 3116755.5 1110781.8 3066343.3 774208.2 1197873.1 893064.9 1234070.3 1981885.5 1687362.8 3279690.8 914369 3430155.7 2441216.6 2144790.6 4324670.2 2718665.3 2321176.6 584721.1 2580442.3 1249550.5 1613129.3 2135996.5 1784136.3 0 130186.7 707879.7 356539.5 900659.5 2496266.7 3505358.4 4028341.1 0 1219624 406381.9 2166780.8 959489.8 1416681.5 604008.7 4032459.1 2680584.3 2913229.8 2398870.9 732777.2 802056.3 2234380 1544627.5 820890.6 1321543.8 1173994.8 1397097.3 1254834.4 5532141.2 1388994.2 1650759 1734146.8 1375326.2 1428812.1 4824082.2 3649347.4 3621345.4 3135635.6 1228975.2 3190501.4 1168106.7 1949391.6 740711.1 836098.2 1872362.3 1377953.3 1749944.7 1390496.4 1281034.7 4831373.8 2174873.4 972898.7 3523761.8 470327.4 1097282 650194 917641.1 914391.2 547052 975523.1 1099771.3 2161942.7 1473564.2 5259048.9 1359648.7 1757485.1 1584347.8 1268027.4 735831 1116667.2 1153283 1553847.4 249.1131_57.7 C14468;C14469 Diisopropyl phthalate;Di-n-propylphthalate;Dipropyl phthalate M-H;M-H Multiple NA;NA 249.1131 57.7 3;3 249.1175_189.9 551593.6 0 255221 500753 278488 102457.2 0 130457.9 125138.1 372911.8 189680.6 88285.2 134387 86038.6 194644.3 139946.4 132622.9 401445.7 232986.2 153293.6 0 150497.7 99352.1 171564.7 99504.2 0 0 0 148725.8 252028.9 138914.2 222169.5 110678 91013.4 265167.3 0 180746.8 91754.2 113702.8 221256.5 248653 50250.9 624603.5 505438.5 542518.5 425140.9 420859.9 661253.9 215238.3 0 478389.5 0 0 0 0 359120.3 309408 203733.4 198326.5 196844.8 206414.2 147495.2 141773.2 306999.5 156201.7 1072957.3 231178.6 232628.9 426452.4 252147.3 120510.9 0 126484 439797.1 0 0 164537.1 184166.9 195303.8 176516.2 142481 0 152913.4 170255.7 140901.4 159728.3 118154.7 165461.8 147394.6 0 0 522331.9 0 142257.1 168198.5 239593.3 250795.7 283493.1 0 0 77209.9 0 0 86222.8 359954.4 219747.1 298406.2 187998.4 898204.6 419211.2 355210 96787.3 187256.2 139495 638251.4 173204.9 333584.3 249288.4 392973 145960.8 162216.8 488819.2 281425.5 0 174518.9 154257 330202.9 181106.2 66554.6 153908.8 132340.5 126984.6 290866.8 143948.4 224231.4 0 51207.1 0 188554.4 473438.9 251392 302536 211873.4 211753.3 733559.7 218283.8 93916.8 0 188782.5 229996.5 180004.2 311868.1 0 313686.6 0 0 175371.7 177556.3 151345.9 724268.9 181330.1 152264.7 224722.6 575883.5 160220.5 0 657543.9 250254.4 0 152763.6 190117.8 141909.6 155321.5 142824.5 0 130323.5 0 0 694576.1 0 140830 199162.9 127658.7 194317.7 0 0 200039.3 113630.8 0 0 116623.8 127360.5 411547.3 574625.2 58124.7 126903.3 187569.8 0 165243.7 0 0 0 0 0 0 0 0 0 93321.8 0 0 0 0 0 0 0 428382.5 0 0 0 186984 0 0 0 195187.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.1175_189.9 C19107 Isomethiozin M-H2O-H Unique NA 249.1175 189.9 4 249.1495_200.9 501428.7 390120.4 170604.9 177599.9 802549.7 881999.8 1516648.5 501345.6 563644.8 1588554.4 4199719.6 1240797 1040949.9 52307.5 1126160.1 667331.8 1526425.1 779714.8 650716.7 1418966.7 1143119.1 260324.9 972164.2 1430839.2 846183.5 245412.1 190071 2027829.2 545839.8 1466265.1 552639.6 480975.7 1506235.1 1031394.4 331402.5 958159.3 1092514.6 1643601.3 789878.6 919159.1 653006.5 1111853.6 665443.6 901495.6 1012838.6 927998.8 713999 463206 139239.9 204443.1 443642.2 265670.6 179556.1 177895.1 590959.6 627041.4 2077195.2 776703.3 1011734.6 1487858.8 464728.9 1074436.5 809349.1 1154427 757052.2 1215382.5 61959.8 1913709.4 904005 3406920.1 1086836.5 614980.3 827578.6 883052 193787.9 277944.1 491878.1 1604406.2 1158416.6 241503.2 728853.3 513303.8 637764.7 721107 1488324.2 404091.3 686362.2 314725.4 835647.7 1528358.2 1880607.4 987344.4 2119850.8 1297921.7 950481.3 678764.1 436150.9 162435.5 282001 105268.1 383667.8 230766.4 284234.5 4148407.5 510845 593802 645412.5 471869.9 724212.6 926569.8 1967658.7 540947 803457.2 666837.3 1269019.4 626648 1108669.7 1142285.3 1425783.7 659488.2 743642.6 901910.1 716796.8 334385 911688.3 493133.9 716752 848804.5 1082677.2 1038540.7 874495.4 1324125.2 595390.8 633601.5 682463.3 1066939.2 2100115.9 650172.1 2784221.4 1123976.3 1302400.4 533860.7 898098.7 918423 563191.4 574161.6 404915.6 311317.5 213932.8 90127.5 98522.1 107957.1 674865.9 722433.6 2002079.8 1610754.8 928087.2 1143523.9 904678 413475.6 379114.3 475047.4 936925 663104.9 1030501.3 526715 269006.9 672374.6 2851526.6 631341.1 1636398.4 1328683.5 1299247.7 46827.9 22668.1 2797990.9 745421.4 1533161.7 894916.4 1151795.2 1881623.2 151093.9 1417733.7 443835 471604.5 443347.3 980656.3 1177886.5 687742.7 1787562.4 1590537.7 925542.5 869391.3 500689.4 818174.8 1342912 226729.4 119513.1 93460.9 186108.5 44127 78755.2 862863.3 1241811.5 208257.7 2133117.5 1583678.4 869329.7 109952.3 1082845.9 996244.1 1801680.4 493859.3 1350722.6 426494.5 1416293.9 975328.9 1590135.1 702930.8 88639.4 496681.2 774275 315306.2 75844.9 664140.4 1151113.1 2917661.1 1950258.4 573432.3 1540941.2 1238966.2 1079878.2 1354704.9 788960.5 640680.8 893040.8 667697 1100530.1 1214878.1 398881.3 685766.4 1241523.4 1206963.3 94646.4 129051.1 136903.4 691544.2 249.1495_200.9 C07020;C09295;C09689;C09711;C09748;C13453;C13456;C14716;C20403;C20405 Gemfibrozil;Arbusculin A;Ipomeamarone;()-Ngaione;Piperdial;Warburganal;Xanthoxin;2-cis4-trans-Xanthoxin;Abscisic alcohol;2-Ethylhexyl-4-hydroxybenzoate;1-Deoxy-11beta-hydroxypentalenate;Pentalenate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N;NA;NA;InChIKey=XXMVNOYKYOCDTD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=UUGLJVMIFJNVFH-UHFFFAOYSA-N;NA;NA 249.1495 200.9 3;3;3;3;3;3;3;3;3;3 249.186_195.7 11342669.3 20105399 16473887 12459957.6 13683507.7 18343804.8 7663469.2 14771004.7 15816389.6 30481663.5 15953864.1 8159894.8 14479265.7 11336922 20064847.2 15655071 22485669.2 23362734 12764278.9 25425088.7 25734966.9 13769285.4 4404870.8 13577262.3 12381222.1 12520913.2 12584185.8 8235058.4 12492003.9 28727015.6 35069556.3 20956651 43249525.8 11097408.4 18906264.6 26685382 42783420.6 8644990.2 9653335.5 17793527.4 0 12581256.5 34403330.9 15723787.1 14859533.8 15793590.2 24003271.9 11356243.8 14992046.5 9408512.7 24714840.8 20912860.2 13507528.1 13612871.6 16652360.7 11269203.8 16879634.7 18613251.5 12108758.3 18397245.7 13462602.8 14845086.7 10514165.1 10802791.4 10071699.1 42298549.1 14270646.8 16408480.5 21419644.7 19551602.3 18020311.8 43506831.3 12984664 22315419.5 14888690.3 13691642.2 8086212.4 9458930.4 20933978.7 19899183.5 17056485.1 12978198 17723974.3 11041117.7 8205078.2 7314406.2 13966193.4 8549288 18254986.9 10580140 21951604.2 13507878.8 25911049.5 15593564.1 19108915.4 18747914 57608947.5 12035112.3 11954847.4 20385630.7 14949316.7 10557513.8 10100939 8131071.4 23172753.2 11395515.2 18847549 21827647.7 30943520.1 33598142.2 9703023.5 11533459.4 25628759.1 9136495 22541451.9 10077212 41724750.5 11414211 16556189.7 14976611.6 4450560.3 36891952.8 22999692.4 12175541.5 17613851 22955235.1 15324153.3 13432659.6 10542385.7 11116222 7941511.6 40079040.1 25329259.5 16302514.7 13594762.4 8385046 12617497.4 0 11478958.9 21499110 24193155.3 27758046.8 4969668.3 7427726.3 48075093.1 20371799.8 14051571.3 14096268.7 11890154.2 13134560.3 8972533.6 9575418.5 9058863 8383494.2 35049710.9 7423327.1 11817537.5 10927480 13309232 26542899.6 9059564 9475447.1 11959299.5 31407125.4 27094789.6 34098651.4 29315619.7 32062203.4 9637363.1 12032252.6 10483714.9 8893727.2 6714265.6 12183789.7 10562731.1 7351583.9 34622188.4 10304152.7 35944600.9 21113912.3 21603490.1 7253478.6 17144609.5 24890714.5 27826589.4 17669325.6 12764111.4 8646410.9 9868456 25355163 4020114 10408880.5 35320567.9 40787158.2 28447697.9 11538988.1 21606212.6 21734801.3 12994172 8901127.8 14320838.4 14275944.5 24579383.8 26793951.3 11737125.6 15539870.2 20311487.4 13878458.8 15211572.3 14416848.7 13494847.5 21983515 24300558.4 14124650.9 21295568 7392082 62844873.1 9419485.7 14657653.7 22957045.7 35265509.1 20780871 13644562.7 13212878.8 28892245.4 24171844.3 7827680.8 10755373.5 19894097.4 6432867.3 21327294.2 11493422.6 17629926 21414230.9 18192138.4 14175517.3 2968638.2 19356642.5 20457073 29073489.3 4035361.5 37378162.4 8616283 14469014.7 14110872.7 7051758.3 10389108.1 249.186_195.7 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M-H Unique NA 249.186 195.7 2 249.5043_37 0 4371211.7 3298522.3 2854967.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3573927.9 2036736.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3229916.6 2447559.5 4780135.7 5819200.9 2895526.7 2145146.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2693192.1 2383170.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3221611.1 2957718.2 934945.8 1025433 2574016.5 4214932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3090189.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2828742.6 4565889.5 1006001.3 2579129.6 2368635.9 1407328.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4487532.5 2244644.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2974212.2 1985941.4 4398365.4 377582.3 3158550.2 3079637.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2809742.8 3267547.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3302034.6 2824047 3871297.3 0 249.5043_37 - - - - - 249.5043 37 4 249.8658_29.2 0 5397332.6 2539738.3 2546489.4 0 0 2940275.6 0 0 0 0 3383995.4 0 0 0 0 0 0 0 3759706.9 0 0 0 0 0 1943258.2 2513703 0 0 0 0 0 0 0 3207399.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2873627.1 1692101.4 3058274.1 3331752.4 4526220.1 4430415.4 0 0 2281937 0 3365257.9 3470821.8 2746884.6 0 3762156.2 3192185 0 2206159.5 3102034.7 5032348.5 0 3285976 0 0 4144044.2 0 2113290.1 1854387.7 0 0 0 2554116.1 1580825.5 2704908.5 5553584.9 2937337.5 0 4475647.5 0 3090698 3051464.1 0 4046361.5 2686195.7 3528139.2 0 0 0 2890895.5 2001182.8 1348823 1519594.2 4215188.8 1693013.2 1676593 0 0 0 0 2373929.4 0 2616831 3345816.5 0 2711805.4 3126686.9 0 2317810 0 2803171.6 2463352.6 0 2379014.6 0 0 2455996.6 0 0 0 0 0 0 1346464 0 0 0 0 3936306 3139689.4 0 0 3984458.5 4582181.6 0 3023718.8 4423920.8 4276628.8 3305942.8 2392629.9 2935895.6 5119460.4 1903596.5 874444.6 0 4201869.2 0 3125142.9 0 3530921.8 3273785.3 0 0 0 4207474.7 0 0 4028172.3 0 2612372.8 0 0 3021552.8 3048066.4 0 0 2491959.6 0 0 0 2705097.3 0 3108897.3 4444272.5 0 0 0 2043348.6 0 0 0 0 4478261.9 0 0 1778411.8 0 0 0 4406304.8 0 2732905.7 1976150.9 2187261.9 3140802.4 0 0 0 0 3777144 0 0 1724407.9 2752687.7 2025912.3 0 4106978.5 4013188.3 1631598.3 0 3853770.9 0 0 5118405.7 4695000.3 2548218.8 3043994.2 0 3579487 4039413.2 2885194.7 0 0 0 2348936.6 0 0 0 0 0 3479229.7 2706882.5 0 0 0 0 2384547.3 0 0 0 249.8658_29.2 - - - - - 249.8658 29.2 4 249.9053_43.7 0 0 0 0 303788.6 472010.9 912544.6 689230.2 1172772.6 849876.2 520839.5 414706.4 367396.4 0 861400.6 543824.8 0 0 694202.7 340403.7 1377336 973247.2 811506.6 666403.9 393978.4 0 0 436292.8 897714.9 364062.9 0 432483.9 1173658.8 1147573.9 1010039.4 867104.2 548384.1 279632.2 833466.5 860879.5 1046888.2 529293.6 731959.7 428017 1035965.1 784053 644049.7 849883.7 353612.8 0 0 0 0 0 0 1099758.7 805310.2 873720.1 362123.1 660171.5 1094355.6 815072.9 962850 408532.6 1222002 272247.3 0 0 0 727829.2 695918.5 975143.9 626023.7 479198.2 0 0 794686.4 745504.7 1247559.7 529329.9 86248.6 336362.3 580329.6 289502.8 689296.1 0 531421.2 394028.6 844293.3 652265.7 1339178.1 0 874856.9 457107.5 658592 987636 464111.2 0 0 0 0 0 0 565312 0 0 806372.5 603829.1 462261.5 385814.7 812804.8 529450.9 865467.2 698479.2 0 1314979.2 766361.6 347890 756370.3 438033 0 498862.3 630397.2 0 810794.5 0 734542.5 631770.5 0 370993.8 0 868148.2 729224.6 735480.9 0 1043732.4 509794.5 0 750943 551613.5 1979752.4 413492.4 751605.3 616689.5 615902.4 1213324.6 0 0 0 0 0 0 0 0 718197.1 509644.6 0 613516.1 446320 526593.9 0 1386422.8 578687.3 826466.4 449089.9 1009574.7 359765.9 514709.9 692921.8 350504 712181.1 1066236.9 495119.6 0 0 0 676720.9 1636344 754933.1 593753 665806.2 455129.4 411472.6 0 0 682627.9 0 1332543.6 822653 333287 910573.5 829796.7 0 0 0 637429.3 0 0 0 0 0 293705.9 847252.2 864196.1 430630.1 723104.4 1037137.3 726641.9 995553.2 0 0 0 0 669781.6 0 868504.2 1078377.5 0 341152.6 0 578664.8 690717.8 0 0 445860.3 1367881.5 613193.1 784587.7 475899.5 931952.2 0 901338.1 445383.6 515631.6 0 429895.5 306832.6 869523.3 0 1571320.1 283644.9 889570.4 501398 0 0 0 0 249.9053_43.7 - - - - - 249.9053 43.7 4 249.9639_30 9269819.6 3549086.8 4874748.2 4437121.8 7517402.7 7882392.1 6027853 7974681.9 8115268.4 7728035.7 6279550.8 8279527.6 9338038.3 8237968.4 7962617.4 7609147.1 8502955.6 7676310.4 9034410.8 7968175.7 8826873.9 8639695.3 6710301.7 8915438.5 7923452 4732614.9 4973576.6 5785114.8 9173031.2 7838488.7 8853221.5 9084919 7960135.5 8231758.9 5869787.7 7898381.3 7982699.3 9771581.3 8716649.5 8870119.4 7650287.3 10019794.5 7601985.8 10638459.9 8357154 10589177.3 10690949.8 9989578 5480461.8 5018461.2 3655321 3620003.9 4348204 4029072.3 7922841.2 9811805.9 9064307.8 10092423.9 6844434.3 10175924.3 8326551.8 8521210.9 8179267.6 9095137.1 7283536.6 9985060.5 8815399.3 8781462.4 7591272.4 7287731.3 7714719.1 7650208.3 8102341.3 8549159.1 4263076.5 5389415.6 9457699.3 7551842.5 8111465.9 10290836.1 8369734.8 7214960.6 8786256.7 6600434.2 9438273.9 8012439.3 8448979.5 8267546.3 10643785.7 8547586.3 7377351.2 9001096.1 6535987.9 7746314.7 9354713 8062234.3 7425084 4874570.1 5529787.6 3458233.6 4638279.4 6251550.2 5988723.9 10029192.6 9588879.9 9039312.7 8437105.6 7900059.6 8388420.3 7011293.4 7614261.8 7067640.7 8770571.4 8567083.1 9256963.3 9447481.9 9393645.4 7858982.8 8933123.7 9795484.7 8364886.8 8076484.9 9742540.8 5778095.4 8512221.7 8026940.4 5349930.6 9688756.2 9316337.8 8354783.9 8370408.4 8274460.9 8578514.9 7726062.9 8074928.4 7963036.6 8638497.5 2626033.7 8673788.8 8414021.4 8539688.7 8270637 7288083 7770507.3 7429150.2 8426959.1 4842904.2 5151275.1 3668225.2 3548216.8 5004029 8358803.8 6393396.8 10309388.8 4404175.6 8072398.9 8544013.6 8728453.3 9129270.8 9495421.8 8869362.7 9074443.5 8509418.3 8222390.1 8641939 4446286.1 7813001.7 8753005.1 7355830.7 8844581.9 7228393.6 7796568.8 9588541.3 6069517.6 6866335.9 7011073.7 8179945.8 7054213.7 8618132.5 8184354.1 7919924.1 7868426.6 8026511.6 8274372.7 8431987.2 9684323.3 9416095.4 8101515.7 9009576.1 8645855.6 9343704.7 9921409.8 6963869.7 8567602.9 8113089.1 9298805.7 4712145.2 2355552.5 4198109.7 3395844.9 5076842.5 5708638.5 9692668.7 7955216.6 8391440.2 8158474 6532639 7062642.5 7133765.7 10089779.4 8039340.9 8014941.3 7578269.3 8871665.6 8892162.5 11294830.3 8709666.5 9333467.8 10774662 7602020 8652922.8 8110411.9 4848301.1 5210165.8 8643412.5 8198654.3 6990723.9 8477003.4 7323396.8 7640300 8579652.6 7557061.1 9359638 8720446.3 2200177 8705716.6 9088944 8641924.9 8677781.8 8811344.8 9012456.4 8253288.6 8008547.1 5426360.1 5907966.3 4850343.7 8927228.3 249.9639_30 - - - - - 249.9639 30 4 250.093_18.9 743436.7 350719.2 0 65513 56322.7 0 0 0 0 0 0 0 0 0 0 0 0 846159.4 0 0 0 0 0 91631.7 0 0 102976.7 130240.6 0 0 0 61990.6 0 0 0 0 0 0 0 0 0 0 0 106324.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236586.4 0 0 0 0 0 0 0 0 0 0 159157 0 0 0 206110.7 233801.6 0 112458.9 0 0 0 167363.1 0 0 0 0 0 0 118154.6 124837 0 0 0 0 0 0 66792.6 0 40089.8 0 115332.6 0 0 103908.9 0 501934.9 511202.5 0 0 651476.7 254316.4 41123 3831.6 388961.3 446101.6 0 217517.1 0 26115.6 242255.8 37217.6 199128.8 64861.3 51056.7 307674.7 0 84582.1 0 248331.4 79199.1 0 388224 339037.1 23762.5 0 210811.9 89214.7 56499.6 553361.6 0 0 0 0 0 0 117587.4 119653.2 321784.2 0 0 0 0 0 93478.3 0 0 0 98374.5 1196165.3 0 0 270565.9 67761.5 0 0 0 0 0 224797.7 0 91014.9 0 168740.6 0 0 0 0 227093.7 81898.3 0 0 89127.8 0 0 0 102266.1 0 0 0 0 0 88309.4 0 469846.9 0 0 0 1123100.7 0 161413.2 55269.4 0 0 0 99785.6 0 0 0 140272.9 143720.9 0 70786.9 0 0 0 349667 0 0 0 472784 31139 161182.8 152291.2 0 63995.1 0 46067.7 98873.8 0 0 124623.3 136028.3 96156.9 0 0 66888.1 199118.6 194625.3 0 0 250.093_18.9 C00559;C05198;C06470;C08431 Deoxyadenosine;2-Deoxyadenosine;5-Deoxyadenosine;Muramic acid;3-O-alpha-Carboxyethyl-D-glucosamine;2-Amino-3-O-(R)-1-carboxyethyl-2-deoxy-D-glucopyranose;Cordycepin;3-Deoxyadenosine M-H;M-H;M-H;M-H Multiple InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N;InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N;InChIKey=MSFSPUZXLOGKHJ-LEISLEKSSA-N;NA 250.093 18.9 3;3;3;3 250.1163_68.5 82301.1 643118.4 79060.2 0 233334.6 246767.8 99505.9 142168 467287.5 160701.2 175955.6 360173.5 0 0 0 303699.3 0 326941.9 0 382879.8 57348.7 147076.1 77315.5 0 85399.4 1101697.2 0 0 134867.3 111407.1 0 187646.7 393585.9 0 0 176636.9 0 0 109332.6 0 304900.8 348953.9 0 322141.2 198639.1 285258.6 353038.8 108975.3 0 0 0 0 1047801.6 0 0 0 0 0 133565 427262.3 0 0 0 0 0 206741.8 325697.8 91582.3 0 0 130134.7 0 192484.2 0 0 0 0 205391.2 0 0 0 0 48351.1 114096.4 0 351447.6 0 0 0 0 66930.6 0 68082 0 126987.5 0 553420.4 0 0 0 0 0 0 237449.1 0 0 585784.5 0 267233.6 14324.9 0 0 0 0 0 0 452999.5 785844.2 0 212206.3 31172.1 524147.4 15225.4 0 12103.4 0 0 0 0 0 0 115744.5 314374.9 57120.7 0 64299.3 37077.6 0 320669.7 0 649775.6 0 0 0 202201.8 0 0 0 0 0 0 0 188522 0 1187796.1 0 0 0 0 0 99592.5 275152.9 120150.6 138038.5 0 573595.2 416971.5 157473.6 124733.9 0 0 0 128748.8 0 0 0 0 0 0 253408.4 0 273786.5 189679 0 110890 0 0 0 0 0 202851 0 275878.6 111224.8 129424 191196.2 0 0 0 0 651396.3 0 0 719479.2 86427.6 0 80130.1 0 33805 836759.6 264275.4 192678.5 132625.3 0 222776.4 0 64882 0 0 118054.3 35981.5 103503 371233.5 0 581470.1 67213.5 0 456205 0 0 0 0 0 0 0 0 92231.1 72219.9 849829.1 0 0 0 0 0 0 0 0 250.1163_68.5 C19785 Streptothricin F;Racemomycin A M-2H Unique NA 250.1163 68.5 4 250.1448_212.6 9016912.1 4223744.6 6318810.7 5680039 11250696.5 7846375.4 7879261.2 7509743 29104849.3 26576164.8 29841953 5745536.7 5789717.8 5952936.1 21449211.9 15791668.5 14341861.4 14133471.2 16515322.4 10874027.6 20490361.2 26020155.2 7137537 6621116.5 25443753.7 6601936 6423045.2 11159024.2 26491524.9 32238600.7 14870246.1 6453242.8 31233505.8 16265882.7 9458365.7 23442608 8645300.1 24194009.7 7705808.2 8555140.2 11835416.2 8523217.6 30848653.2 14869033.5 26168970.2 8610834.6 21330889.9 8779415.5 6337413.7 6647471.5 7046062.6 7223481.6 8192644 8093385.8 10422185.4 14905471.8 14928058.3 15517800.8 28574966.4 14230746.3 8892828.5 51017621.9 12069519.6 9644354.1 8613361.8 21992379.3 8647574.6 14390327.1 34157058.5 19303776.5 44854796.6 10257452.8 13620174.1 9463039.8 8171090 8315700.2 7346455.6 12813618.5 18857636.4 21163722.5 15777948.7 17294442.1 13468720.8 9776947.5 10369155.8 8741568.5 10173010.7 10137768.3 16741943.2 17077003.3 10535126.9 14413458.8 9721041.1 7929788.7 10457746.9 18658192.7 14316450.5 8119499.6 7891808.8 7842778.3 6312059.6 8186168.1 8389170.6 21805678.4 20224941.2 15414962.2 16583308.4 6703028.7 17740680.9 30751863.2 9219507.3 25542656.8 17757742.8 13866621.5 30976118.7 6041957.5 28085220.8 12116004.8 10094998.7 15480513.6 6198263.5 14412860.6 18784963.9 8200801.5 32526689.6 20942927.6 16118987.8 13645941.6 18597577.9 23266247.2 5203010.1 12060226 14975499.2 31475933 6776009 7169158.8 15329724.5 10655530 15287298.9 17459706.1 4509032.2 10060773.5 5426683.4 5177429.9 6049492.1 16081822.5 7568365.6 6912892.6 4954259.9 4869949 4966433.1 5769162.9 15653483.5 2971142.2 9157282 8907620.1 21152021.7 37761394.8 33258129.1 17725785.6 10961789.3 12485379.3 10177507.7 19808214 9840584.5 26910109.4 9183479 18925637.7 27478228.6 20153327.8 14866893.7 8438250 10695890.4 6030497.4 5994565.4 6121988.9 15280996.8 13796621.1 21227100.5 20228732.9 32298479 17923994.7 13112524.2 8899120 7206527.2 4356609.5 23360547.5 14003904 14031571.2 19400273.2 10342165.4 3500183.3 28632782.2 5700468.3 20258662.2 15163753.1 7569542.5 5197053.3 4887179.2 5968238.6 7033694.1 6760431.1 17744040.4 19749098.8 9972347.7 18709051.8 6938134.1 9939687.1 12879075.3 14444776.4 9380997.9 10464907.1 29087778.9 31368336.7 20645607.3 10891971.1 23590162.1 10194067.8 9384069.2 11043537.1 22727168.7 5891632.3 7499211.9 7550218 16803361.8 6303390 15915989.2 17695261.3 16071970.2 16612269.8 9585940.2 20457379.6 9282754.3 17228068.2 8297021.8 12961643.4 12854799.3 8961939.5 22332221.4 11371050.1 10229252.5 55976277.3 17468182.6 7431399 7263870.9 7452686.3 10252799.3 250.1448_212.6 C18912 Furmecyclox M-H Unique NA 250.1448 212.6 2 250.153_99.6 0 0 0 0 153548.4 0 67379.1 212470.9 0 0 0 0 167640.8 0 0 0 0 149532.5 0 0 0 0 0 0 0 0 0 75114.5 0 296560.4 0 492587.4 0 0 0 0 0 194049 80071.5 204711.8 0 0 0 181961.3 0 0 0 72586.4 0 0 0 0 0 0 0 0 128679.3 0 0 0 0 0 0 0 0 0 0 0 0 106291.4 0 0 0 0 0 0 0 51764.2 0 0 0 0 0 0 0 0 92173.3 0 0 0 0 0 0 0 0 0 380488.4 0 0 0 0 0 0 377931.5 0 83368.9 0 79126.1 0 123291.7 0 0 0 0 0 0 52714.7 0 302235.2 78980.6 174635.7 0 0 0 0 0 136508.7 0 0 0 0 0 0 0 0 0 149194.8 0 325578.2 0 0 0 251346.9 0 0 220758 0 0 0 0 0 0 109397.3 0 181082.3 0 76572 0 0 0 0 0 0 0 0 0 0 266058.8 244498.2 0 0 41238.6 0 0 0 147459.9 0 0 0 72377 0 0 152683.3 0 362354.9 0 0 0 0 0 294679.3 96604.3 0 247312.5 0 0 0 0 0 0 0 0 0 0 0 0 84843.7 0 0 136032.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228361.2 0 478953.4 0 0 0 0 0 135630.9 0 0 0 0 227191.6 0 0 0 0 250.153_99.6 C15622 GW 7647 M-2H Unique NA 250.153 99.6 4 250.1893_197.3 2511826.7 2909886.5 2670665.2 2818640.9 3408960 4709827.7 2611783.5 3546717.9 4264855 7409900.1 4429498.4 2511880 2548054.3 2311284.1 3267768.6 3974819.5 4508939.4 5606304.5 2995400.1 7396008.3 6360686.3 4067615.9 2629949.5 3302985.5 4082981.9 2865256.1 2672035 2658566.5 4876189.2 4498978.9 5821997.5 4829791.8 7497827 2553191.8 4461518.2 3780539.3 5262200.5 2793393.4 2091332.3 4543494.6 573692.8 3275400.8 7417621.5 4209531.4 4072291 2855341.4 5075723.1 2908665.9 2518649.8 2760939.1 2674037.1 2939071.4 3404386.8 3231530.2 4993170.8 2744628.5 5164679.8 5470374 3201577.9 3524404 3613932.9 5407881.2 2010629.3 3099351.9 3622868.6 8025047.2 2948647.7 2860803.7 4508266.5 4467861.2 4432825.4 7341225.7 3325712.3 5834994.5 3206660.3 3274617.9 1634841.4 2258650 5786245.4 5193039.8 2911411.6 3132407.1 5016568.3 2461988.8 2384793.1 1788266.1 3518269.5 2499423.6 3906510.6 2818483.3 3020629.5 2144200.6 3796855.6 2900548.5 4246167.1 3797362.4 8344461.2 3099841.8 2804528.2 2988367.4 2827206.7 3098354.9 2812517.2 2494475.9 6602411.5 3289724.5 5262266.6 4480488.5 7493304.9 6602930.4 2526122.2 2454799 5635991.2 2569687 5649209.9 2156796.6 6212001.1 2970371.8 4081342.3 3413199.9 711527.4 5937873.1 4506965.5 2806079.5 4259937.5 5080421.7 3346927.6 3340647.9 2767574.8 3074327.4 2163526.4 5605234 5361257.6 4126630 2949283.3 2469622 3205360.4 0 3049425.2 4104672 4292654.1 5160436.5 1004636.4 2157942.9 6036472.2 3502448.8 3182396.2 3158387.7 2319825.4 2956594.2 3037033.2 3001590.6 2798315.4 2013728.2 7355959.2 2498086.5 3260490.5 3341272.5 3250354.2 5322396.5 2917112.4 2982273.3 3237059.2 4737858.7 5434469 8195614.1 5143819.1 4121528.5 2530424.6 2772277.9 3186557.7 2477371.2 2500681.6 3183390.6 3188028 2061606.6 6726712 2879107.1 6109713.1 4273579.9 4209149.1 2433636.7 3443916.9 3526043.8 5089274.3 3890647.6 3546876.4 2832322 2593159.7 3916274.1 721115.1 3107366.5 6028954.2 5478258 5789508.4 2537161.7 4269244.6 4739102.1 3089887.9 2650421.5 3029454 3172937.8 4045214.3 4594758.8 2858495.7 3462257.3 4027471.8 3018314.7 2973854.9 3082033.9 4081498.4 5236994.8 5247145.2 3275907.3 3925750 1946876.7 10543674.4 3468675.7 3367214.2 4711089 5449231.2 4176901.6 3065093.6 2684004.7 5276024.3 4363082.1 2788959.3 2859491.8 4295612.9 2356042.1 3720262.9 3275594.8 3409406.4 4391319.7 3780069.5 2921800.4 719927.2 4114514.5 4356811.7 5541895.8 1308986.6 6861625.7 3650792.5 3392556.1 3264675.3 3269000.1 3010939.3 250.1893_197.3 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M_[-0] Unique NA 250.1893 197.3 2 250.8341_32.2 7560352 4397040.7 3478097.2 1971017.4 7001137.5 7653359.5 7986407.2 6556326.3 7235024.7 6068008.8 7653541.5 5359455.7 4785758.4 5139468.4 6525577.7 4361314.8 6854829 6873320 5721604.3 8063516.3 6462491.3 6451729.7 4854683.1 5360648 8533651.5 1083090.9 1294166.7 12559817.8 10100046.7 7662453 6949389.8 7059156.9 7019500.1 4654910.3 4464045.1 5938409.2 4584749.4 7435105.4 5133849 4657161.9 3652948.3 4518118.4 5472937.1 6345302 4676131.3 5950097.9 7137637.3 4744944.2 2447768.7 3644153.7 3623270 0 0 0 6314938.4 7297957.4 5676452.1 6113961.3 6192872.1 7681278 7365129.2 7360391.7 8151286.9 5382670.2 6932560.1 7994092.4 7205885.3 7026877.2 7178369.3 7749685.9 7835705 7600903.7 4971760.7 5823522.2 0 0 5215048.9 6576073.8 6430644.7 7801902.8 6098972.7 7371844.8 9322733.4 5624882.4 4724074.8 5770309.9 4943953.6 6018703.2 6922654 7977106.6 5816449.7 4462209.2 8967165.5 4890443.8 6040040.9 5394663.4 6868392.2 0 185654.4 0 0 307173.1 826814.6 7650706.5 7895453.6 6473047.6 6881626.8 8058331.6 7991915.4 7717071.1 7855402.9 6234803.4 7452223.6 7688258.5 8258040.6 6840123.3 6956227.3 5572854.3 6248339.4 6188476.5 5902643.3 7841102.6 5279732.2 4343393.4 6933544 5766443.1 8982925.8 5359978.5 5715937.4 7076573.7 6738692.7 5909401.2 6948831.1 5966281.3 6709166.4 6170398.9 6021694.6 4298178.7 5939868.9 5759505.1 5151622.9 5408015 6849443.8 5308234.7 6098751.1 6221915.3 392894.9 949979.4 1514678.1 918523.5 1463616.9 1579286.4 6050287.8 4720461.9 8990715.4 5362885.2 5093676.1 3253328.9 4979594.1 7263552.4 5450811.8 6046871.2 7050920.7 6061884.5 4870066.4 6351058.1 5920599.6 5994594.5 7591288.8 6231606.8 6714379.8 4521105.4 6196226.2 862378.4 3110906.4 5059027 9605229.6 7980292.1 6893660.9 10272295.6 9240811.6 6516943 5041992.3 3847674.4 6906626.7 6244349.8 6616809.7 5643034.4 7587713.5 6828854.3 6034353.3 6695190.6 5897967.5 6903634.7 6732740.8 6771313.8 2417206 5635449.7 0 0 847532.2 861496.1 7163359.4 6620611.3 6646096.2 6157313.7 6832956.7 8066865.4 6589931 6491184.6 6538672.9 5752558.6 10052476.8 7052391.1 7821039.9 6171580.9 6121476 5855847.8 7988005.9 6239331.4 5295503.4 7830939.9 1243346.8 898799.1 7741541.7 6759374.9 7091915.4 6767602.1 6534319.1 6764160.2 5567869.3 9729566.2 5660536.2 6270226.7 5154021 5828382.5 6056767.6 6090748 4996551.3 6576393.6 7316896.9 5118088.5 4812414.8 1565014.9 879395.2 3186634 5568847.2 250.8341_32.2 - - - - - 250.8341 32.2 4 250.88_18.8 0 187808.2 58824.2 32016 1401406.9 20899.8 0 0 0 0 0 0 0 0 229945.6 0 0 622687.4 0 0 0 0 554339.8 0 0 0 975300 0 0 0 0 455115.6 0 0 653554.8 0 0 0 0 0 0 0 0 0 0 0 0 277802.4 92581.4 7048.9 206578.9 737827.6 0 0 166377 0 65400.1 0 112280 0 0 42203.8 0 79272.4 0 0 75582.9 204192.5 110226.6 88566.3 91861.3 0 0 0 0 0 106118 95847 0 0 198206.8 0 905394.7 108538 68639.5 0 0 53536 205714.8 0 0 166043.5 0 65697.8 0 0 0 92882.9 1247965.2 296848.5 1017432 102432.6 108092.1 42088 63946.4 62208.8 65211.3 80521.8 55115.2 44985.4 57717 0 68610.9 284922.3 0 0 542992.3 47991.6 75913.7 98055.4 190418.4 0 162364 361575.1 0 63825.9 0 0 0 0 0 204683.3 0 0 0 83580.1 0 0 0 0 261876.3 0 284259.8 177768.6 0 122304 0 1907810.5 1690691.3 260255.4 112536.6 40687.6 70197.6 513255.1 0 478664.1 0 7452.1 25195.6 0 421861.5 72442.2 397490.1 0 0 0 0 0 0 410603.1 0 0 0 56048.6 51379.3 0 30800.1 32282.6 0 0 0 0 0 0 21350.5 0 1007785 96643.5 0 0 0 40500.1 26418.3 91988.4 886194.4 0 804817 0 1891127 245606.4 0 247105.1 0 100975.1 0 400734.9 0 0 4290.9 0 55294.3 0 0 167486.4 0 0 0 0 0 0 95535.1 0 0 0 201071.8 225009 205981.6 532385.7 0 127737.3 0 0 0 0 0 0 0 21529.6 1291018.3 0 0 42291.4 50218.1 58711.5 158754.4 376848.1 0 250.88_18.8 - - - - - 250.88 18.8 4 250.8937_40 503771.2 0 0 0 0 0 534477.5 0 0 546915.2 0 1113233 0 3302256.8 0 405894.6 1071593.7 0 807468.2 0 797099.1 0 0 887205.9 508434.1 0 0 0 1081712.5 0 1036239.1 0 0 697179.3 6265784.3 0 779367.4 459703.2 0 0 0 569940.7 0 0 560313.5 0 710250.7 0 0 0 0 0 0 0 89351.8 528589.8 0 0 0 0 875367.1 1714208.6 514798.8 0 703094.2 0 5458713.8 0 0 0 1273708.8 0 0 417961.6 0 0 0 0 0 667773 0 538921.3 1157158 0 2734873 201700.4 2824906.5 0 0 0 794937.7 0 508072.6 291720.4 484424.8 0 417762 0 0 0 0 0 0 0 772457.7 1002856.3 624480.6 0 1137285.9 545216.1 1205034.1 371526.4 1406919.8 0 0 918354.7 3887704.5 0 0 668513.6 0 0 1905480.5 0 0 0 0 389710.7 0 729041.8 1416659.9 0 0 1063438.2 1273165.6 0 450242.6 0 698460.9 784654.5 0 1097764 0 0 0 0 0 0 0 0 0 5342149.2 1059249 1425916.8 1967681.6 0 0 836699.7 691342 0 0 0 382702.1 675773.9 733581.3 1199471.4 610314.5 682635.9 164934.7 0 276513.7 0 0 0 0 1372941.1 665668.9 0 785351.6 0 1770941.5 1231818.2 1457559.1 1180542.7 1220422.3 0 0 0 0 197368.6 0 0 2293265 0 381001.4 0 0 0 0 0 0 0 0 622242.7 0 0 0 1085527 443627.7 740927.6 0 0 0 131389.4 1355480.7 0 406123.7 0 0 0 5237293.1 0 0 0 534316.7 524500.4 448038.7 1455860.4 612824.3 660449.5 0 1409473.6 0 0 0 0 0 668939.5 1427490.6 1073609.6 389049 0 4913838.8 0 0 228338.1 0 250.8937_40 - - - - - 250.8937 40 4 250.8993_44.6 360141.9 2368457.8 619086.5 241116.2 508753.1 745050 915391.3 536740.1 1205303.6 870494 639037.2 651956.2 567316.2 493896.7 789756.7 751627.9 501209.3 617440.9 997932.9 584276.6 1337428.2 1073979.9 867491.4 854039 517500.8 311800 477509.3 978769.5 1099369.8 729415.2 516590.5 528174.8 1333022.2 1227849.2 963941.4 1042131.7 810353 461790.9 963354.5 932513.1 913445.3 690162.5 829089.1 523007 1059946.1 928565.8 811991.2 993591.8 549746.2 410107.3 96351.1 277872.9 299888.6 114985.9 698747.6 1263438.4 1020599.9 919255.1 567940.7 839413.5 1338557.8 1056953.5 1189057.8 785529.9 1516167.2 476969.6 502712.8 318617.4 553145.5 896704.6 899537.6 1387616.7 856069.3 584469.7 436691 390078.2 1006974 973674.4 773154 506845.4 453509.6 501127.7 550012.9 504552.9 813164.2 453681.1 820962.5 537192.7 1044776.3 744056.4 1610411.1 615383.2 1481870.3 659853.7 541017.5 890317 612384.4 788528.7 399854.6 1337319.2 1216874.8 462632.1 419395.9 888747.5 1234390.6 706785.6 741881.7 933901 644896.8 547656.4 1239041.8 932975 1529953.2 596102.6 578918.5 366385.3 1347648 355317.9 1159952.5 634676.5 608979.2 590145.9 1058584.9 286152.5 1053852.7 484214.3 1415990.5 646830 433168.7 425822.1 522398.2 1102591.5 1335268.4 1282221.1 623067.8 961983.8 652281 0 579683.5 862967.8 819413.9 602128.2 408672.7 947456.9 912585.4 412368.5 554531.9 649184 287322 2099136.9 516109.7 610867.5 480267.4 394418.1 954023.8 501815.2 524898.1 847767.1 758019.2 602226.3 774888.9 825095.9 554576.2 939675.5 595077.9 1175009.4 499231.3 626150.2 858125.6 511227.8 802056.1 1254443.2 629779.2 511259.1 846423.7 591795.7 630047.9 654437.5 661555.5 769389.5 858741.6 621588.8 672934.2 677583.8 553116.9 807597.5 698204.9 1784094.3 562456.7 535671.8 835481.7 786322.9 1199507.7 605038 471320.3 678299.4 666688.6 766746.2 2073398.5 1654840.9 302104 430051.7 874508.5 864752.8 618001.9 1020365.1 779657.2 882326.6 1291621.7 617523.4 540112.9 530424.5 533495.6 850932.7 376040.4 613026.1 1606590.6 495480.1 504200.1 715165.2 899390.3 788270 764509.8 555215.1 663706 1071730.5 875058.1 440446.9 694052.9 789906.5 539863.2 924811.5 700572.8 692776.1 548849.7 633655.6 404549.1 1371549.2 1013997.5 917307.3 428752.2 1332188.4 794239.6 580095.4 373503.4 2013148.7 429530.7 250.8993_44.6 - - - - - 250.8993 44.6 4 250.9107_118.8 1924046.7 1407354.6 1114143.1 859236.6 4343204.5 1676136 4845548.3 4166612.1 2990536 3130775.3 1918953.2 3997306.3 2796670.5 4199547.2 5036547.1 3429489.9 4179295.7 2460992 4875508.3 2279479.1 1751691.5 2412592.1 4842076 1504539.2 2020060.5 967334 1203498.6 2686378.5 4752260.5 1851753.1 3244110.3 1259035.5 3155201.1 1724772.8 4726818.6 4861979.7 936906.5 4191039.8 1584368.1 2155708.5 3396283.6 1739692.2 4771459.7 2648842 2686911.8 3414759 3780076.9 5217720.6 654390 1097699 1721437.9 1612390.1 989797.8 1276923.5 3218925.8 4940761.2 2898269 2302790.4 1575193.6 5145404 3930733.2 2333897.4 5752160.6 3561576.3 3656645.4 3424579.2 2517451.1 1151583.2 4635450.1 1970507.2 2736185.5 2851451.9 2889666.2 2677588.3 423726.7 1078906.9 5186481 2886494.4 1832187 1762850.8 2567955.4 2712491.1 1500006.9 4368040.5 5305912.8 3647166.6 4889577.7 2821060.4 3346730.8 3120757 2819264.7 3225552.8 2012394.7 2444352 3905642.5 1460478 3936649.2 820384.3 970336.9 693281.4 939189.3 797680.9 1200764.1 3627511.6 2932076.5 2836352.6 5108534.3 2382577.4 3485246.2 4586798.9 3188585.9 4875479.6 2300783.2 3652941.3 4371883.6 4736048.6 3881155.2 2272756.2 4232951.1 2156728.1 2989427.3 3845261.6 1959726.5 688028.4 3868922.7 3072306.3 1148795.7 4841087.9 2601249.5 1445657.7 2806839.3 1897565.8 1525201.8 1173598.5 2794005.7 3610708.1 4406245.5 1268740.4 3411510.6 4572645.1 5225798.1 3342580.3 5141055.5 1154781.5 2729510.7 2903649.9 803369.7 902915.9 1328894.1 656967.8 1407289 537143 1029434.8 3649669.3 3006073.3 3197033.3 3743901.5 2220891.4 2718942.9 5290868.1 3025037.7 3422526.9 4632382.5 2226899.1 4697246.6 1276694.8 5603372.8 3981738.8 1231952.9 2895164.8 4327827 2336388.5 2099292.6 300284.5 1085028.9 3760002.1 3442129.1 4451592.7 1091427.4 5438767.1 939542.3 3350973.1 2929455.4 3780626.2 4532663.8 2901751.5 1636260.4 3908148.5 2635393.6 3531617.5 3583498 2855919.2 3450344.9 2843260.8 3340292.7 3684425.8 735818.8 1072651 1422165.3 1302626.9 343809.4 585264.6 4252254.4 4657231.8 2088967.8 3934822.9 2683171.3 4208887.9 3326410.8 3601074.1 4362056.7 1318191.4 1481209 4629878.5 2470437.4 3144626.6 2370527.7 1769013.9 3793090.9 3377669.1 2879879.7 3966341.2 345440.6 781964.7 5494965.9 3231922.7 2144601.7 4213487.7 2160911.6 4068461.6 1888918.4 4116484.8 3459827.1 5142989.6 2157540.1 3417177.9 3258207.6 1576344.4 1748547.6 1865323.6 3001809.1 4068793.1 4169981.2 932197.9 1018216 1002410 4058358.3 250.9107_118.8 - - - - - 250.9107 118.8 4 250.9203_135.3 119087.2 946915 690388.8 152998.7 84679.8 134958.5 79142.5 136664.6 167981.9 157156 76903.1 255044.3 76162.3 110284.8 87127.2 91247.1 103810.3 69129.9 70782.9 64930 100031 90716.6 80216.5 83423.6 160882.8 0 438739.4 120589.8 118280.9 98289.1 266337.1 72610.6 115714.3 115612.7 122869 124475.3 135719.1 86955.9 266059.5 181585.8 148873.3 62503.9 110556.5 116481.9 213496.6 91056.3 41027.1 80998.3 540700 237830.4 990988.7 906259.7 137686.3 350686.5 347677.2 315539.3 122374.6 193448.6 195533.4 40377.9 66086.6 112504.7 46355.6 73749.9 394776.2 59720.3 9845.5 55212.5 115107.1 101050.2 128241.2 241669.3 164471.6 185851.8 151368.9 42028.2 268085 137798 69426.3 151957.7 120005.8 256132.6 198629.5 71105.3 314017.7 127777.8 89284.4 201156.4 147476.6 55962.9 121088.3 58401.9 105822.4 131942.1 105757.6 116800.4 88866.1 0 0 874408.5 976129.6 672712.2 430630.5 111239.1 176452.9 97582.2 107622.4 90268.4 95370.2 201582.5 100150.5 170162.2 120128.4 82230.9 79371 87494.5 105828.1 90036 94709.8 67294.4 68371.4 73219.9 112626.8 0 122052.6 131444.3 179896.4 82160.4 170498.5 127920.7 99558.9 96038.6 140062.2 153067 159729 177583.2 106460.2 120811.1 156576.2 288219.3 67211 225902.3 84198.6 150763.8 63254.5 130186.6 120559.6 172966.4 1071331.3 1321029.7 328988.1 184910.1 98368.2 183894.8 144031.5 139772.3 83906 78833.6 142927.4 76044 87606.1 84328.5 101617.4 97858.1 133319.3 134853.6 107920.2 92027.1 182530.2 80937.3 64220.3 142525 134490.6 467421.6 373080.5 90017.5 128627.9 127106.4 121444.4 140287.3 164973.6 115839.4 115151.3 159390.2 113726.6 100373.7 217753 192617.5 117235.8 64337.6 153681.2 157891.4 166869.8 135293.6 179827.4 130577.3 257034.3 71349.2 782923.7 1149196.8 0 608632.5 90038.9 59521.7 69441.2 59307.7 0 111632.5 181828.1 314389.2 119734.2 172604.7 116240.5 241138.9 101270.2 234625.9 35157.8 118527.8 50949.9 139497.3 195261.9 231750.6 0 125083.7 180299.1 64361 413154.6 87941 166461.4 134058.7 137439.6 199886.8 80224.4 78690.8 123774.4 65331.5 146309.5 262921.4 310707.8 77486.4 304075.2 94224.2 333114.8 101417.8 43375.5 685435.6 177901.1 250.9203_135.3 C16182 beta-2356-Tetrachloro-14-cyclohexanediol M-H Unique NA 250.9203 135.3 3 250.9647_27.5 1772098 1804260.6 3703508 1031062.7 1941520.4 1775292.1 2090845 1217765.9 1578469.5 4622370.8 5815993.6 2373010.8 1788077.3 1522955.1 3628894.3 3669320.9 1500799.3 1257016.2 4299472.8 2523865.2 1554433.6 3856554.8 6927703.2 1645461.9 5731746.4 1478562.6 2656331 3044788.6 1546900.6 5188228.2 3962990.7 2096928 1631790.1 1407728 2712927.7 3758077 2878975.5 2184767.5 1426924 1535462.6 1876923.4 1495208 1962348.6 1536224.5 1699329.4 942279.2 1825805.8 5871954.9 2531600 2739795.6 5209864.6 2728537.7 1443640.7 1272446.5 2747962.5 3164142 1761707.5 2151707.8 2380256.3 1571001.8 2663232.3 2219185.8 505667.3 6117557.6 1619960.6 5826361.5 2258030.6 5213239.2 3110188.4 2383753.7 2863852.2 4627008.9 5487519.5 2251702.2 1446738.6 1314641 2252691.1 1833027.6 2545525.3 3007221.3 2453755.8 1187372.6 4967779.5 2806808.1 2064942.4 1458169.5 1723682.5 1914831.4 1797571.6 2852982.5 8155083.9 3478037.8 1945098.2 2067202.8 2822363.4 2674766.4 1833408.3 1524766.7 1383525.4 984067.8 2218494.6 1468561.9 1170366.9 2004388.6 2045902.3 1878513.2 2399527.1 1596438.4 3298869 3253109 2372981.4 5599083.8 7320783.3 2813717.8 1816269.8 1844732.1 2320836.2 2194103.1 1479043.9 1712631.5 2068073.4 3010839 3059709.3 1254110.5 2372300.1 4929931 2384976.7 2620128.6 5265854.9 1883299.6 1398005.9 1734448.4 5140603.3 1552845.4 4448639.6 4288436.1 2313550.8 1017170.2 5276307.6 2580408.6 5331571.2 2372166.3 1657134 1883456.4 2034997.7 1361269.5 743649.3 2981646.5 3188859.2 4519415.5 2328777.4 1841107.7 1687200.6 2301291.8 1635988.2 2137272.2 2169655.2 4058251.5 1800609 2152816.1 1776506.2 1763192.1 2112394.8 1966037 1532847.5 3030320.2 2884262.7 2162689.4 1744514.2 1835036.9 4876751.9 1624687 1589272.4 1665671.8 1788210.6 1447627.9 1587979 1712920.2 1557079.6 1936447.9 5469364.6 3132660.4 5308363.3 6136056 1420426.7 4537156.4 1277123.1 3649997 6280050 1773338 4475506.7 1699236.5 1610296.9 1977289.9 1695025.6 1687979.1 6942409.3 3106047.7 1755881.4 4569010.3 1324188.3 1557544.3 2606946.5 1244446.6 5799635.1 2906621.4 1237477.5 4015149.9 3887493.9 3004792 2469809.1 1339015.8 3376290.7 3172597.4 4100744.2 791591.5 1612039.6 2701340.8 2554398.6 7103352.7 2555924.9 2821552.2 1501858.5 950255.4 5157291.8 2905810.6 1637619.7 2505596.5 3037535.7 2205320 2268232.4 1367415.1 1929202.3 3388799.3 0 2955502.1 1917428.3 2238735.2 5110862.5 2635111.4 2715350.3 2420788.2 1936506.1 3163870.8 1977671.1 1098977.3 2053389.7 250.9647_27.5 C06949 Diazoxide M+Na-2H Unique InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N 250.9647 27.5 4 250.9762_24.6 6389072.4 1854358.6 2812214.8 2599992.7 5320457.1 2279295.4 9363071.9 6114841.9 8060587 6592085.3 5503880 5018625.4 6115333.7 7518272.9 7950664.9 7886920.7 4322140.4 3890832.9 5571215.9 8781310.5 8366477.4 6841694.9 8655013.9 4758282.2 7519551.7 3001694.5 5821256 7793389.5 3981966.9 7165155.5 7508596.2 7607621.3 8049222.9 7261625 2330719.3 5902454.1 6984312.7 6027228.9 6599379.8 8272429.7 7807825.7 7695522.5 7333545.7 6230367.2 7676938.4 6589158.1 3372804.2 4214875.1 5766003 4718946.6 1894006.4 0 9965917.9 6406747.1 6305022.3 7192792.5 4307879.7 3496667 3184900.3 5424519.3 6643315.3 2849625.7 7030837.1 4294851.8 6213896.6 7718279.9 6544753.9 7353138.2 5127234.2 8462260.7 4259484.6 7459687.3 7399910.8 6438521.9 7766656.1 8639362.8 4390056.4 10064301.6 7645304.1 6489113.4 3946853 7490335.3 4946530.6 5989384 4988874.6 7119166 6544242 5822166.8 7237973.6 6066406 7441242.1 6116191.9 6168514.2 6533142.9 5322449.7 7803284.9 6008062.7 5040016 8365791.4 153315.4 336389 4429459 8452154.9 7005535.8 2978677.8 3049827.7 7312117.1 7220231.1 4170783.7 4995230.6 7156870.5 7927736.5 6218152.2 7456928.4 2941875.7 6571772.5 3720826.3 4972841.5 7224595.6 6730669.5 7311437.4 5600010.9 6948471.9 3375344.6 7124866.4 6203006.6 6487374 6023035.4 7917316.2 4493704.7 6679527.1 6878156.7 6218576.7 7041798.8 6428341.8 7394676.1 6541030.1 0 2454266.3 7275328.4 6542676.2 6361430 6687923.8 6243891.8 7481277.6 7553888.4 9509662.2 10597118.4 1412558.9 2356393.3 5772501 7278015.7 7478138 6582133.5 4349086.9 5410335 5182939 6489956.6 8649849.3 4465298 7628030.2 7969578.6 5553405.3 7612318 8797617.4 1659409.4 5707891.3 7117286.6 8287552.7 6808316 7142918.7 7021686.9 6188084.3 3850329.8 6840625 8897184.3 7852084.3 7117113.8 7056418.1 5929613.5 6629220.4 7605742.5 6613542.9 7326746.4 4783123.2 6588455.8 5364088.4 6111124 5371411.3 6971650.9 8489648.8 5233702.8 7007367.4 4920430.4 4675588.8 8171973.3 1046194.6 1022049.7 782513.9 1521156.8 10149245.3 9337338.9 7817521.6 7635716.5 4872269.1 4972889 8278783.4 5537305.2 5829938.3 5336851.8 5422091.2 6807267.4 3618783 8312133.3 5429258 6059094.8 5017714 6364706.7 5387379 4984410.3 5026054.3 6732956.4 10512484.8 8483605.7 7354786.4 3458583 7017332.2 4990555.6 6647412.5 3611046.8 7167669.4 7376547.8 7328441.7 6436321.7 0 7069083.4 7436779.2 3396559.7 6494612 7353546.7 6371399.3 6067030.5 7871437.4 2201508 1826223.6 2025963.9 7115296.9 250.9762_24.6 C08397;C18975;C18976 5-(3-Buten-1-ynyl)-22-bithiophene;5-(3-Buten-1-ynyl)-22-bithienyl;Demephion-O;Demephion-S M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 250.9762 24.6 4;4;4 250.9824_18.7 1567186.9 1680649.1 1528452.5 1175682.3 1033060.6 554163.7 653315.4 714882.3 512531.1 701400.8 435992.5 873240.1 792238.4 702144.7 766114.4 471105.8 646139.9 700658 585492.7 660737.9 910327 583059.8 489409 556679.8 505611.5 731718.4 919314.4 733159.6 960321.4 708836.8 870903.9 1148204.4 791555.2 921494.8 967602.4 570444.3 708400.1 597732.9 788847.8 762888.6 531726 770941.2 647704.7 699002.5 1028453.7 840586.8 747482.1 817347.6 965866 724193.8 2340091.1 1358013.5 619830.5 1545222.7 652054.9 596383 595788.5 577472.8 677358.2 556529.8 810730.1 1029522.5 499293.6 507457.2 561246.6 587566.7 439275 368542.6 796598.8 957637.4 877554.9 695600.9 666002.6 660081.3 859968.6 849039 793522.2 1510040.6 1125077.2 718091.7 1091444.5 1231279.6 1257298.8 674827.4 658259.1 644941.1 930068.5 856997.8 1000606.9 687620.4 534789.3 818429.2 505087.7 725058.8 564060.3 989308.7 586270.9 1789450.7 1876166.2 1915522.5 2378511.9 1396216 1511125.1 588596 787868.6 765023.8 985360.5 909376.9 684566.9 1210182.1 1006819.3 696484.5 789382.2 1085613.2 1110708.4 989502.4 905907.3 1006114.2 669982 653977.4 771415.3 1236374 777353.5 2108437.8 831494 774827.7 1289670 757011.3 947351.9 869327.3 549214.1 870091.9 1011385.2 640979.2 502340.9 736320 575463.8 0 506071.2 599237.2 954029 846354.4 741701.7 568007.2 968435.5 879113.1 589567.6 1005392.1 471581.2 1635908.9 627484 364876.4 901235.5 631126.7 413362.6 404347.5 326999.3 1082353.3 860724.3 692088.2 864712.8 946426.2 606669.1 421295.4 647248 1087193 390858.2 563761.8 607396.3 538451.3 595247.8 565632.6 547460 958542.7 426759.9 751528.5 1273392.5 786727.4 1167870.7 1210809.3 829431.3 1320457.4 618774.1 644777.8 1072984.8 796452.1 741106.4 545409 1127704.9 635893 937706.9 992914.5 1213978.4 872819.5 833121.9 844369.2 1342187.8 1426392.7 2136949.1 1821505.6 1423096.6 1539160.4 1148578 620601 583603.6 972113 968095.8 629928.9 810658.5 434682.6 517471.8 482336.4 359303.9 567785.5 692966.9 570409.9 748435.1 1146397.8 756673.5 539975.2 1043114.7 827837.3 1167342.1 1131348.4 1035932.7 1076549.5 805791.1 1021584.4 617293.5 1190134.2 1543918.6 890002.4 574747.2 374865.8 0 534233.8 707330.5 794838.1 492881.2 622177.3 507796.2 457247.9 714528.2 830135.6 844545.2 1782830.4 482194.9 250.9824_18.7 C17102 Cartilagineal M-H Unique NA 250.9824 18.7 3 251.0405_19.7 2700010.1 181464.4 3571631.8 3058899.4 157430.2 174416.4 178976.1 140734.9 191928.3 0 0 216663.5 179300.9 0 307563.6 182526.2 196435.4 159864.4 138562.5 288795.5 222766.1 255247.5 308615.5 182816.5 225572.5 3758004.8 1820192.7 160804.1 301923 181272.6 193142.2 231163.1 161664.8 271371.4 206031.2 164444.7 167377.2 281813.6 265196.4 179393.9 169074.1 183659.2 209092.2 209588.5 0 270330 249063.7 181782 2884698.6 2972982.6 180437.1 90781.3 1874885 1536458.8 821881.7 166453.6 160433.8 143070.6 318986.1 0 186570.2 128153.3 0 635967.7 284625.9 133280.4 212337.2 181321.2 234169 0 0 197366.6 176636 206505.6 1554607.8 1560328.5 205883.5 277303.9 148717.7 186013.6 4738073.8 231992.1 0 195998.5 179442.9 204507.1 129814 0 129294.3 0 267070.7 5002902.3 0 238568.8 146407.4 169278.4 0 1647798.4 1334248.3 122220 34231.3 2346592.2 3060654.1 145095.8 470740 653236.5 91217.7 158618 0 0 182596 766934.2 174992.8 0 0 0 0 65311.6 146418.5 143963.4 93746.6 82272.9 109939 2895804.2 114715.3 182012.8 274016.1 109718.6 77086.8 0 145347.8 74554.2 0 1622742.4 97122.9 32255.5 109692.5 69911.9 0 716722.2 0 124757.7 92582.4 0 74243.4 0 3320984.7 3421631.4 574584.5 1241934.2 2070565.2 2592560.2 30646.7 72423.4 52217.9 0 0 0 41878.9 88179.5 51744 0 0 0 0 119261.5 56606.9 0 0 0 100361.7 29005.9 106899 1934105.2 2341319.7 30903.5 37957.4 138417.8 30133.1 0 29752.6 41189 64622.4 15161.3 102354.9 37043.6 3693332.7 51966.9 63381.1 17869.3 66596.2 38163.2 31185 26049.8 2607157.1 0 3143874.9 2320022.2 982424.2 899978.5 2243308.4 2372045.6 0 0 110670.3 0 92685.1 0 75867.6 0 0 0 0 75939 0 0 0 48254.5 16587.9 0 0 19027.2 2325816.5 2105667.2 434357.3 0 0 0 23554.3 0 0 0 11861.2 0 856998.2 0 0 0 0 0 1929244.2 0 0 2782159.1 2488891.9 1243888.1 3135224 251.0405_19.7 C11800;C14451;C19167;C19303 Thiaburimamide;4-Chlorotoluene;Benzyl chloride;44-Thiodianiline;44-Thiobisbenzenamine M+Na-2H;2M-H;2M-H;M+Cl Multiple NA;NA;InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N;NA 251.0405 19.7 4;4;4;4 251.1285_215.4 115593.5 97789.4 491881.9 174503.3 242662 217300 711848.7 84617.3 161102.9 654761.2 326625.7 136040.4 58689 0 187840.4 0 195255 274465.3 370947.6 478409.9 791299.8 175949.4 57381.1 0 150829.4 128644.1 294377.2 0 141021.9 375663.6 283620.6 126594.5 564911.9 219779.1 342045.1 394456 209441.4 80454.8 111073.3 198790.8 10585 153798.3 566918.6 172927.7 176888.3 327107.1 0 16917.1 546769.2 46779.4 93557.3 316313.5 216408.1 374141.3 356261.6 174612.7 342218.7 278534.3 221528.4 280215 218555.3 221303.6 60143.8 182175.1 1088278.4 356343.9 126871.6 830919.5 250640.9 0 152445 0 93684.2 302822.7 369723.4 243551.2 124710.1 74077.9 226499.1 0 102603.5 161229.8 83811.9 105699.5 76893 319168.8 149582.2 83481.1 124237.8 227530.1 112941.4 74341.2 86580.6 443903.3 209710.7 145660.3 602923.4 130375.7 259242.6 140836.4 136613.3 71431.4 415745.9 42656.6 1077671.3 187014.4 191326.9 140047.7 402656.1 0 541958.8 216638.4 289115.6 115080.5 505191 35708.7 369850.8 144590.8 297025 88593.3 147130.2 511856.1 425992.6 136322.5 0 324762.5 73179.8 0 423600.8 136979.5 46432.7 435790.9 320370.5 239321.2 147427.3 0 208687.9 54219 342904.6 0 415991.4 265338 33505.8 62414.6 394249.2 179663.9 195590.4 100936.9 89048.9 517826.6 129691.9 132145 35727.9 428210.8 611498.7 0 187969.6 260381.3 136106.2 290363.9 0 151361.9 103384.3 454935.5 224161.9 194230.2 400453.2 398845.8 0 286757.2 194603.4 258461.9 0 98946.9 61592.4 20027 455554.2 263577.8 368226.8 64751.2 105917 5771.1 121995.6 304025.5 436204.1 647290.9 327669.2 401424.9 22437.4 321849.6 15990.6 23945.6 421361.4 746208.4 402259.6 11705 118551.6 145703.6 150323.6 0 469336.1 106116.2 129959.5 373873.5 39553.8 122567.5 118888.6 168008 354752.6 625174.6 482211.8 256754.9 319544 134748.3 303849.1 128914.2 482042.2 412954.6 331875.9 395415.8 0 309065.6 142102.4 298892 393668.7 253723 142775.1 78218 307710.5 0 268036 46708 67858 151388.3 157120.3 216266.7 7578.6 147063.1 419840.9 455251 831348.7 338896 61926.3 38334.5 363600.3 188656.1 38856.1 251.1285_215.4 - - - - - 251.1285 215.4 4 251.1286_65.3 31367249.2 881307.7 19746471.1 24371860.9 0 1458591.9 2106245.1 110870.8 2660259.4 2317557.7 4206145.5 354716.8 0 579484.5 367323.5 0 2003300.6 0 5795830.6 781637.5 1802096.8 0 1411977.1 680465.9 0 18415332.4 22683132.8 2489600.1 420677.7 3589890.3 1243934 244324.9 0 2176065.9 1441744.2 0 0 528820.1 0 0 86300.1 104829.2 0 0 2581559.6 1722026.2 22246.8 272935 16471524.5 17387782.6 3004469.7 3079348.3 20711040.9 19188852 2041577.5 1048781.9 1834585.1 1886761 1139658.5 3280618.7 4410550.1 3504253 1236390.7 5229418.2 4408308.4 1322991.4 1238480.8 786334.2 1113224.8 1866942.8 3203222.5 398666.3 2084318.4 221316.4 19369304.4 19221295 1547980.1 2812488.9 959130.3 1591258.4 2443065.8 2832165 0 191425.5 1847115.2 1487843.7 1570238.9 0 3084550.4 768118.9 2079439.4 2791497.3 1756412.2 825807.4 1054767 537072.9 3739072.4 9142433.3 14945663.9 1666875.4 1903064.4 8749648.4 9761240.9 1338176.1 3510435.8 3725391.6 3067753.6 1268431.4 1533635.2 2594665.5 1503164.4 5048411.7 2582240.2 1549065 4233538.1 3107750.7 2190741.5 1932299.1 743095.5 3209464.4 2614877.6 2484192.5 2107969.1 15399269.2 2403837 876399.1 2818056 2054931.1 1699983.1 1799513.2 364396.2 2768841.1 2669383.9 2939306 1213681.7 2170309 2189353 637169.2 2855867.1 2166495.5 2967887.3 3137218.9 4574123.6 1346820.8 4531602.6 2539821 22660108.7 15423986.1 4930132.9 146498.5 17899408.3 11340807.5 1723472.2 5390115.9 8639338 1728571.7 900711.8 2219156.4 0 86999.5 0 254991 222552.9 2720860.8 16706799.4 2700451.5 3061514.5 227263.1 1728057.5 0 2703480.4 672672.9 0 16028815.9 6205565.3 46056.5 1045379 127131.4 1830258.6 1630883.9 1362394.6 566278.7 0 527828 2737935.5 1735886.2 9289522.1 130450.8 1896797.3 879599.6 411301.2 780734.3 686669.8 3531824.2 17415083.1 1658475.9 18215499.1 15334323.5 531286.8 0 1237465.3 1257271.6 0 0 0 0 0 0 0 78535840.6 571571.5 0 0 0 13519468.6 0 0 0 0 0 0 0 1306991.5 979214.3 173579.8 213693.3 0 9362997.9 0 0 0 0 0 0 0 0 0 0 107640045 0 0 0 0 2538278.4 1754043.1 0 2662660.3 251.1286_65.3 - - - - - 251.1286 65.3 4 251.148_212.3 1127559.7 878148 762918.7 715074.2 1633855.2 1156120.6 1189080.4 919095.7 4219971.8 2719775 4277850.2 711522 631386.8 564207.9 3030025.9 2237104.1 1896304.7 1955534.4 2403857.5 1418749.9 2903705.9 3641577.1 922956.7 961738.6 3589182.8 777768.3 747179 1437129.8 3878702.8 4686834.4 2059879.7 813270.6 4793746.9 2271826.5 1270023.6 3260593.4 1334317.2 3326959.6 871978.6 1225914.5 1622065.9 1171150.5 4655799.1 1915191.4 3876164.6 1218417.8 3306468.4 1283924.2 855117.8 915279 773716.7 889462.1 1187981.7 1126215.5 1330053.7 2180264.9 1673538.1 2220594.9 4027817.9 1971800.3 1170209.4 7345573.3 1600631.1 1373747.9 1206552.9 3334815.1 1167285.7 1980556.4 5044612.2 2740118.5 6471996.4 1519758 1891192.1 1371788.5 1085899.5 1130313.9 926536.6 1816875.5 2697690.2 3214130 2182342.4 2474810.7 1956023 1342651.8 1288836.5 1146412.1 1392172.8 1377455.4 2366039.3 2343646.6 1323853 1852926.1 1308527.7 938560.7 1361635.2 2076514.2 2235637.1 995556.8 1010948.5 1003490 673187.9 977689.4 1228954.6 3059581.6 2893103.2 1955582.1 2256083.6 590749.4 2652060.4 5399107.2 1326888.3 3411748.3 2487490.3 1999840.9 3026648.1 750881.6 3810042.5 1304447.9 1094632.2 2594595.4 779964.8 1882776.9 2606666 1203840.6 5099263.8 3032362.1 2401960.7 1840935.8 2395971.6 3118043.7 526794.5 1837073.3 2130463.6 4629176.9 714908.3 853706.4 2034535.9 1468327.3 2140696.2 1944026 0 1185829 928459.6 500177.5 838954.7 2148209.4 1081361.2 975141.7 519045.8 465910.2 497432.9 666903.1 2181113.9 318106.9 1317549.3 1625694.8 3379069.6 5621312 4467407.6 2481012.2 1318204.7 2113528.2 1359971.7 3520531.2 1059863.6 3865113.5 1206910.5 3210181.7 3661577.3 2644451.1 2066110.8 1128204.1 1307286.7 690545.9 728711.5 769238.3 2157015.3 1777833.9 2974989 2859285.5 4327528.2 2343119.3 1698642.5 1211626.8 1025617.5 737643.9 3319870.4 1762498.2 1766203.6 2586651.8 1412873.7 536809.4 3854135.7 609537.7 2968357.5 2067634.8 880426.3 638450.9 555991.6 829032.4 991657 917497.6 2563717 2688325.1 1204871 2522750.4 1018771.5 1284296.6 1637542.2 2037875.9 1310655.6 1406193.5 4182137.7 4256592.8 2883816.4 1481734.3 2675078.3 1372474.7 1233693.6 1621886.7 2867155.3 767488.7 935462.1 955734 2390246.2 962680.7 2196322.7 2505319.5 2231102.3 1574492 1454972.5 4846928.4 1225370.5 2407357.3 1096367.5 1703824.5 1672881.6 1116785.8 3229406.2 1511923.7 1265333 7851536.9 2477868.5 986341.8 1005811.7 917627.6 1508043.5 251.148_212.3 C18912 Furmecyclox M_[-0] Unique NA 251.148 212.3 2 251.1652_206 4904395.2 3678859.9 4643609.7 2449163 4036021.7 7190372.9 2894275.8 3785185.5 4753599 6218487.5 3293709.8 3470773.8 5667686.8 4021123.8 3974064.2 3917078.6 3899964.6 4609462.2 3198557.9 4816942.4 4652661.8 5351271.8 3219377.2 3169392.4 3989666.3 2606436.9 7677396.1 3177918.7 5202901.8 4514254.9 4178884.5 3495240.9 4456893.7 4156554 3213762.5 6672724.7 4613315.1 3720699.1 3905348.6 5578333.7 3877975 6184009.6 6995957.2 4515136.1 5061599.5 5672081.5 7021720 4236340.9 3291202.2 3015875.5 4090341.7 3406211.4 1958177.5 3165832.8 5320334.3 5767188.5 5269750.6 4320153.2 3739000.1 3966964.8 3598732 4563298.7 4341613.1 5686972.1 4279253.2 3591033 3583440 3651964.3 3880490.2 4906182.8 7838436.6 4720758.3 4378676.5 4634404.9 2438655 5482341.6 3823286.1 4198278.4 4564474.9 4565024 6471417.4 4517414.4 4125314.9 4127284.7 7275910.1 3937548.8 6491883.5 3538619 5986025.1 5026355.8 4260902.4 5901830.9 3580783.9 3903089 3476786.3 4219861.2 5160788.4 4557983.9 1849736.5 2742393.4 2880940.2 2276901.4 1973861.3 2939863.4 4653820.4 3818495.7 3869488.1 5926004.3 4496330.1 4671321.7 4175869.8 4660098.6 5413882.4 4482582.3 5058389.6 3464575.2 4073857.6 5618816.2 5158391.9 4146369.1 4276482.7 5407001.5 4525474.5 3570927 4515753.9 5124841.8 3340620.1 4101198.9 3444436.4 4074122 4114264 5025027.1 4881339 5646647.3 4881611.4 5348278.6 4339621 2446556.5 6435724.1 5179554 4072360.1 5411811.8 8555977.4 5217635.8 5925925.9 6832019.6 3230123.7 5294965.5 3725585.8 2985305.6 1559646 1799936.3 3635530 4130897 4095021.6 3852248 3326566.1 3332975.7 3362988 5779739.9 4040437.8 5832650.1 4080842.3 4748529.5 5855638.6 5971328.3 4001728.3 6031895.9 6130514.4 5190622.6 3702420.2 3371306.2 3852668.2 1885858.4 2391224.1 4399718.7 4388017.9 4190320.7 7471117.1 4287146.1 4969737 5646266.8 4691896.2 4525013.2 5180874.1 4916957.4 5425800.5 4660446.7 4146543 4949040 5947927.6 4948166.9 6328379 4463496.1 5470670.6 4678429.8 3601773 2812947.2 6288004.1 3585947.2 2584506.7 2336016.3 3521134.4 4618647.5 4161185.2 3462532.8 4743495.7 3633732.7 3967771.6 3793993.2 4420851.6 4589274.2 6572893.9 4169848 3856657.1 4152297.7 6507183.1 3613943.4 5963756.2 4077616 4543754 4841526.2 2560510.3 2494397.3 3511561.7 6365423.9 9435341.4 3783768.5 3808692.5 4598609 4091672.3 4026294.4 4463772.6 5012990.6 4045207.9 4166640.5 5094853.5 4203823.7 4626581.5 4666018.8 5143341.7 5769393.7 5301688.4 2766693.8 3963100.2 5388127.6 5811855 251.1652_206 C09645;C16504;C17502;C17605;C17607;C17612 Cuauhtemone;Juvenile hormone III acid;Juvenile-hormone-III carboxylate;(2E6E10R)-1011-Epoxy-3711-trimethyldodeca-26-dienoate;Sugetriol;Kikkanol C;Kikkanol E;Indicumenone M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 251.1652 206 3;3;3;3;3;3 251.1653_93.4 348827.6 273525.5 368634.2 256015.4 321135.2 326142.4 307281.3 256806.1 350316.2 321513.1 698239.8 269100.9 351081.3 219585.4 271917 285700 212150.8 367055.9 481357.3 326864 234073.4 277443.3 317900 237111.2 348568.9 311721.7 301014.4 441432.1 348096.6 775517.8 282373.1 353532.8 430502.6 245187.3 313022.7 308426.8 434965.3 336575.5 306168.7 364746 396090.6 371966.5 299875.9 371282.4 341287.8 406216.3 265274.9 301353.9 253801.3 281753.3 315022.4 201683 290291.7 326115.9 533421.8 370939.9 271558.1 423075.8 319027.6 155239.9 404567.3 456295.3 234175.2 484654.8 389293.8 413205.2 421215.7 287202.6 260836.8 297858.6 491574.6 120983.1 291945.5 143926.2 424324.4 391634 258117.8 418851 199178.2 372760.2 296816 236461.7 320168.1 302880.4 468095.7 347853.6 404490.5 321459.9 475770.1 273687 269053.7 430451.7 326626.2 393090.9 366949.3 287518 334701.4 286126.4 339834 329349.4 298385.1 244499.3 328351.7 265288 383897.5 136757.9 363283.7 331937.9 467631.9 252771.2 316909.7 519263 220990.6 281804 466812.5 242416.6 462440.7 488274.4 485498.4 398633.1 222514 541095.1 311552.8 293856.9 229489.3 374420.2 304453.6 281016.5 316751.8 238388.3 255807.9 410091.6 398605.2 414287.2 268610.8 382542.6 312271.3 256380 453830.6 425433.4 300885.9 271731.9 443113.9 313217.7 316045.8 403771.4 377216.8 364850.7 307585.2 216164.3 289279.5 188997.5 120387.4 418529.7 446474.7 298975.1 286474.8 431957.9 368628.6 250563.3 395621.3 285336.5 325692.5 342237.7 577765.9 346422 196888.8 427526.4 530286.4 355334.2 221696.3 245682.7 254119.8 351941.4 238695.1 447583.4 383755 229354.2 375633.6 331704.3 630631.1 367477.7 310812.8 384362.4 302794.4 389370.4 424284.1 412014.6 370254.2 303686 341013 262905.3 323555.1 248687.5 422275.6 256439.9 314659.9 270894.8 322770.3 352592 364722.6 283372.4 329962.2 307928.1 225613.9 419615.8 399478.9 262102.7 282002.3 300198.4 382529.4 316690.3 326478.5 315302.1 363174.2 326671.3 357124.2 302290.2 314975.3 418676.7 338573.8 251313.2 231181.4 202440.7 484444.8 373310.2 677130.8 322938.8 311941.1 261557.9 289012.2 506032.5 341876.5 281883.2 247345.2 276729.2 236847.8 311149 692448.1 340502.1 276815.3 400201.7 330015.4 337196.9 219658.4 240477.6 414063.7 251.1653_93.4 C09645;C16504;C17502;C17605;C17607;C17612 Cuauhtemone;Juvenile hormone III acid;Juvenile-hormone-III carboxylate;(2E6E10R)-1011-Epoxy-3711-trimethyldodeca-26-dienoate;Sugetriol;Kikkanol C;Kikkanol E;Indicumenone M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 251.1653 93.4 3;3;3;3;3;3 251.2016_214.4 32821289 25470954.1 32507527.8 31974550.2 36785266 41633181 21971186.1 23507125.2 31860515.2 90063312.7 50302441.2 25309638.5 31088424 17269646.9 34733844.1 36010696.3 42352608 57110360.9 35931527.6 84912307.6 110720973.3 37497104.5 20909272.8 36610598.7 37559850.5 36540471.3 35255088 25104171.5 38842725.6 55009844.5 56619678.3 37577409.6 96175454.3 38260404.6 20475943.5 48402709.1 73790851.8 31854651.9 16351400.3 52969652.5 4483339.1 38463398 85506221.9 48429441.8 43060707.7 22317781.7 56698959.9 24338012.9 29431537.7 29565109.3 27851742.1 29900819.2 42069769.9 40305096.8 38782241.6 27130306.9 69162900.3 59653917 27324481.1 37412180.2 44830832.6 51960062.7 22431632.3 26211210.5 34427358.2 76772232 19131619.5 24013128.5 55057897.8 63583790 51439569.6 81683512.4 25432463 58991435.4 39671631.3 39388968.7 11979079.5 22714836.6 60722893.1 79731830.2 31199091.2 38761714.8 42860487.6 28263281.7 25044486.1 12893651.8 36874742.3 12345803.5 37043155.4 32434194.3 18474494.8 27243235.7 37016413.9 28347517.9 49511418.8 44915618.8 125484613.5 35675028 34395466.7 27808420.1 26731417.4 32468729.2 32416154.2 19455073.6 94598130.7 33099527.7 55956691.9 44752786.9 88832137.9 67294065.4 22584104.4 24719377.8 51117599 28752954.8 102654006.3 19398411.9 70347716.3 29381347.5 51214489.1 42029854.4 8946522.6 54226140.8 61614217.2 33805269.8 58182742.2 72128059.3 31375992.5 39105030.3 39687626.6 32918643.7 17313074.9 70618460.1 56086698.3 39840555 30861529.2 23862270.5 33503436.3 15201228.2 40915201.3 60604168.1 31437121.5 40053921 10749080.6 11652663.5 54625364.6 50924399.9 37416797.2 37158929.8 26848991.7 27671105 34739946.7 33633847.5 27451480.9 10904568.1 55440280.6 21709320.9 42551918.7 33557173.8 33288829.2 65928306.9 28141357.5 28928377.2 37601735.4 83193163.1 38106576.5 47621459 69933333.4 80067091.4 30111897.9 33853744.7 42554232.4 21039040.8 19698401.7 36501652.1 35209907.6 16640724.5 90846823.1 26407463.5 73417118.5 35039886.2 44077478.1 16137966.7 36661013.9 55204744 75307708.4 37659652 29604645.1 28338497.6 16525273.4 52678666.1 6834564.7 25050482 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509018.9 401219.8 0 1171080.6 290872.2 0 0 1112113.5 0 308652.9 0 231177.7 319018 531527.2 491260.7 573212.7 420743.1 431121.2 271790 374474 624897.6 0 558843 368383.7 501869 150996.1 296055 568249.6 299209.9 815597 413191.6 636781 0 344023.2 330363 452712 470300.5 623414.9 427935.2 512882 787106.7 785197.5 498002.1 291872.9 666451.9 0 550906 530415.6 731806.9 831869.4 675144.9 730763 443153.9 388342.6 450222.3 156447.4 0 112625.8 364469 454317.2 489084.8 478182.1 340047.9 366832.7 411765.4 877832.2 345979.2 686125.6 400196.9 418893.3 564155.4 351377.8 478984.5 621400.8 894344.3 631083.2 492563.8 344269.1 456752.3 144297.2 164502.2 488225.3 665232 471876.9 571865.3 510247.7 596553.3 725957.8 653099.4 522330.4 708290.4 486986.7 641062.7 536381.6 563240.9 588564.1 929577.9 546416.9 437721.2 606416.2 531493.1 673004.5 427697.6 284693.5 907177.2 455712.9 256168.7 231592.8 452204.4 456534.2 387331.4 380436.2 508336.7 397628.6 431690.6 404367.5 537362.2 430365.4 560421 522645.2 508081.3 507613 467224.6 382223.1 426428.3 0 641289.3 438416.4 201679.8 249819.8 445845.3 753174.5 1467279.7 484267.9 412108 566171.1 390640.9 477121.6 526625.7 534323 301224.3 555144.8 538198.7 466640.9 607123.2 702467.9 651291.5 427931.7 701136.9 293281.1 333318.5 750589.2 766845.7 252.1683_212.8 - - - - - 252.1683 212.8 4 252.205_214.4 5405301.2 4234800 5511188.7 5301112.1 6228403.1 6916675.3 3577724.5 3901376.8 5496210.8 15904161.3 8478512.1 4246072.2 5218384.3 2894622.1 5745497.9 5903033.2 7082088 9840481.2 6074017.3 14243436.3 19370292.9 6619401.5 3441983.9 6358866.4 6412250.2 6218186.5 5940257.2 4196332.8 6696305.8 9517297.5 9787902.7 6493800 16236423.2 6343637.3 4917632.6 8264649.2 12457279.6 5415193.3 2730792.6 8645948.9 659504.4 6298451 14776805 8064038.1 7354549.2 3549550.2 9390382.4 3964871.8 4861397.1 4907596.2 4585465.4 5078552.2 7034034.3 6671979 6424322.2 4874583.3 11760939.6 10103837 4556925.7 6551830.2 7948064.6 8926416.9 3643644.1 4315491.1 5705241.1 13345612.4 3101971.5 4175147.4 9277279.4 10954399.5 8697165.9 13981080.4 4294315.2 10255231.7 6708084.8 6546306 1978041.1 3806907.2 10194389.2 13719420.3 5031882.2 6851825.5 7190882.9 4685205.9 3963760.9 1989691.3 6246759.4 1952747.7 6500415.7 5693837.9 3116521.3 4506576 6409632.7 4822713.9 8445406.6 7561698.5 21474442.2 6048613.8 5783290.5 4507351.3 4159462.5 5158454.2 5144221.6 2967094.1 16470365.4 5202504.2 9290999.6 7575202.5 15246761.9 11012485.9 3486212.4 3862670.3 8768021.1 4568514.4 17759498.7 2976161 11678824 4911483.1 8576780.4 6932824.4 1071661.9 9147760.8 10370592.4 5404438.4 9371171.1 12337887.1 7258882.2 6482185.3 6385962.2 5305368.2 2518258.8 12198983.8 9366943.5 6452287.2 5086595.8 3736491.6 5439889.3 0 6637549.9 10305089 4969091.3 6367055.9 1229568.6 1414124.3 9028266.5 8547570 5972023.6 5779047.4 4250443.1 4478551.8 5601660.1 5440447.4 4509745.7 1726372 13877261.6 3564391.9 7011935.3 5597778.1 5600110 10974355.8 4419438.2 4606660.2 6229425 13583838 6402006.3 12215563.1 11466287.2 12903484 5011871.4 5561848.9 6921436.8 3545036.3 3197550 6007255.6 5725678.8 2508012.1 15363064.4 4301713.1 12026255.1 5971396.8 7552500.7 2720069.7 5994888.2 9546180.9 12358012 6061433.6 4769166.3 4594322.4 2768622.3 8890609.9 1266671.8 3955549.8 11649686.5 14030354 10361531.5 3262934.1 7550444.6 7643121.7 4260172.8 4105966.1 5337726.3 5324231.4 7869737.9 10179754.9 4198807.4 4105495 8719483.3 4644632.6 4185486.1 7017733.4 6765206.6 9133728.9 9532734.1 5195554 9317583.3 4038608.2 22153076.9 4225550.4 4895684 8350597.8 13889843.1 8170296.4 5092706.7 5060095.3 10748355.6 7679232.8 4240647 4101013.7 8993942 3420992.5 9172847.2 6524983.9 5318392.5 7776924.6 0 6890820.3 965848.1 7474178.7 8486101.4 11192936.1 1479094.3 14164530.1 4059711.8 5572688.7 5286112.1 4272229.5 5207282.2 252.205_214.4 C16795 Hydnocarpic acid M_[-0] Unique NA 252.205 214.4 2 252.2209_232.9 3109063.4 0 0 0 763626.8 0 0 0 0 468398.2 0 713420.5 623402.1 2207563 414006.8 1209043.6 1199234.4 0 192311.2 596773.1 2849139.9 0 417095.4 37615.5 223119.9 0 810704.5 121362.5 205858 231729.3 0 0 0 289747.6 25374.7 269517.1 206651.3 243590.6 0 788520.8 0 75225.2 0 276896.6 277460.1 0 369715.2 0 61715.5 64678.2 200641.6 179487.6 282274.1 265628.2 0 497510.3 1090276.8 885296.6 421709.7 582077.2 0 554556.9 434719.7 0 602563.4 959126.5 0 0 759772.5 1145094.3 709994.5 841967.4 0 0 316798.2 315946.1 127132.9 0 646516.9 0 590500.6 402287.5 658151.5 0 452071.9 0 554002.5 0 0 531955 0 583186 0 1312673.6 561094.1 594061.1 0 302659.3 305411.7 0 0 229144.1 217171.1 0 0 634761.3 855690.4 0 0 1053098.6 0 291979.7 0 325944.3 0 0 847644.7 258313.3 0 636292.4 0 708007.9 792754.3 300862.8 983366.6 0 0 0 490729.1 617535.9 0 0 806945.1 650004.6 246401.5 325137.4 0 0 580398.6 0 0 686140.4 0 0 0 714177.8 372151.8 377435.5 0 0 2073143.1 456842.7 0 0 517984.4 0 337539.3 265169.3 149337.2 0 0 0 119384.2 543924.7 0 0 378265.2 380982 0 0 221255.4 0 0 0 0 0 498323 4929.4 503905.9 0 0 0 0 0 308452.1 0 0 0 0 0 0 3259836 0 437705.1 383957.3 0 515847 0 0 0 0 0 221828.5 342064.6 0 0 346148.3 0 0 288250.8 0 2543910.6 0 0 0 212694.2 412159.6 282202.4 0 0 0 297105.8 0 0 272816.3 0 269339.5 0 358018.8 0 318614.4 0 0 236749.6 0 766103.8 0 1234513.9 334624 261070 0 405161.8 0 0 0 0 3266369 252.2209_232.9 - - - - - 252.2209 232.9 4 252.8313_36.1 4078610.5 1917619 1592571.1 3324379.1 4406261.8 4703213.6 5226509.2 3943934 4170582.1 4206129.7 5072994.6 3855509.2 3389381.7 3710784.1 4744071.2 3696007.4 4722611.8 4978073.8 4521025.2 5198406.8 4509650.3 4446852.9 3919106 3666787.4 5032506.8 2868041.9 1281753 6731612.8 6318819.4 5254099.8 4305642.8 4639228.6 4257176.8 3519587.3 4594969.9 3796635.9 3920954 4898669.1 3789853.2 3417671.1 2991667.2 3116543.3 3763507.3 4364375.2 3281686.6 4302386.4 4736422.5 3378081.7 2149518.7 3921639.4 2139618.3 0 0 0 3798180.7 4058758.7 3775173.9 4200704 3837649 5340925.4 4812005.4 4907803.1 5980228 2822002.8 5102882.4 5007621.9 4609833.5 5078282.6 5076158.4 5022367.3 4486298.7 5281190.5 3387978.1 3638236.1 0 0 3825813.4 4207939.5 3853021.4 4718836.1 3976682.5 4807975.4 5124021.1 3640612.8 2999117.2 4212915.8 3340789.3 2983156.5 5011889.1 5078459 3612063.2 3050140 6645476.4 3471683.4 3661644 3089213.3 4791014.9 269643.6 0 0 0 0 0 4668267.6 5610998 4229164.3 4637034.1 4627298.6 5430355.4 4973916.1 5027069.9 4504734.9 5854820.1 4714831.9 5462703.5 4232422 3569410 3899083.9 3978824.3 3865754.1 3380166.5 5102857.8 3466556.1 115182.2 4366612.5 3322828.3 4659759.3 3172833.5 3354609.3 4976056.9 4459745.4 3144256.6 4288006 3755675.8 4821283.2 3311272 3429203.2 1788291 4941617.1 3489506.9 3426972.4 3403911.9 3947723.2 3497877.4 4889679.9 3289310.4 0 0 0 2062827.4 2727829.2 1389477.5 3347660.1 4401576.6 4504861.2 3570259.9 3316945.9 3627822 3333110 5415547 4117349.4 4642692.9 4857392.3 3482459.9 4675907.1 5900815.1 3547345.4 3630009.2 4650751 3330075 4569525.1 3038517.5 4038025.9 3068615 2240128.1 2979164.2 5784863.9 5837536 4712743.7 5582216.2 6212064 4151697.9 3725112.2 3423331.2 3331008.5 3528964 4027056 3495406 4793371.6 3883395.7 4003926.4 4237648.9 3217853 3903731.4 4523553.1 3978327.3 5619678.8 5177128.8 0 0 0 0 4447046.7 4495785.2 3825005.4 3727328 4782732.6 4359225.7 4095857.6 3392794.7 3803284.9 3384890.8 7687121.7 4247678.3 4593572 4462159 4100038.3 2950346.6 5197351.6 3899106.6 3069791.5 5191235.5 0 0 5245969.8 4345868.2 4816701.6 4830279.3 4175614.8 4156645.6 3831354.6 6332614.9 3090692.8 3857801.4 2846154.6 3176039.5 4105260.7 3981027.9 3921889 4026383.9 4173927.5 3165303.8 2026448 0 0 1734158.4 2685447.6 252.8313_36.1 - - - - - 252.8313 36.1 4 252.9151_29.3 565465.7 2001521.2 781633.6 483070.6 632808.6 597803.2 568789.8 543403 531000.4 457780.4 574617.1 411217.9 447004.5 948606.4 411858.3 432610.1 428657 364492.1 0 363545.2 299746.9 361011.8 411493.7 0 0 556129 416413.4 301329.9 0 351031.4 307846.4 422619.9 373780.5 335111.8 0 320890.2 0 349754 307285.3 300984.3 369596.8 0 505434.4 342974.8 471284.3 293562 341529.1 327149.3 1217734.8 735041 700318 441696 0 0 280549.9 411799 0 0 242107.9 261248.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425720.2 0 0 0 500884.1 0 0 0 0 0 0 0 0 0 0 0 0 284878 0 0 0 0 395428.3 1579082.6 0 698586.2 376553 418895.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413728.2 289401 1153541.8 617810.4 305240.2 318561.3 0 1030575.4 0 0 0 0 0 0 0 0 0 0 0 1324396.2 0 0 0 0 0 0 0 173982.3 391118.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393763.5 413389.9 758814.4 1114679.6 479568.2 419064.9 0 0 0 0 0 0 0 0 0 0 0 0 259567.5 0 0 0 0 0 0 0 189782.7 0 0 0 0 0 0 0 0 212007.5 0 0 0 0 0 0 0 0 0 0 0 494270.5 485866.6 1095920.4 0 252.9151_29.3 - - - - - 252.9151 29.3 4 252.9373_176.1 595164.6 212474.8 388370.3 211591.5 496654.5 535012.6 429088.6 459040.7 528100 566319.3 421548.2 476101.1 512363 477666.2 465995 433013.7 479126.5 433037.7 309960.9 560908.7 391690.9 488578.3 470311.1 507613.8 412269.4 158791.6 417349.1 496458.2 533182.7 528857.9 362507.6 404142.2 516077.6 539903.2 398378.5 447457 413550.8 516586.8 497817.3 425552.5 544914.6 587472.6 536753.6 467928.5 558972.6 575727.2 604131.2 494561.9 432219.8 438338.1 357501.1 0 242430 147473.5 494392.8 506772.6 500205.2 530958.6 530962.4 433315.2 513391.6 467608.8 543605.1 429393.3 472930.8 488601.5 468641.4 460768.8 366605.6 357864.6 349797.6 540008.1 537847.8 376964.9 239004.2 326291.6 503456.9 390190.5 523126.6 582097 503181.7 542829.2 563051.3 508625.1 558071.4 531285.5 463858.1 470484.4 557244.5 471131.5 567646.2 512500 591785.1 532934.5 420785.4 427464.1 524024.5 325253.9 372259.9 0 268934 298529 205870.9 502747.8 510104.9 503838.7 394847.8 479403.7 547390 305955.4 522839.8 547555.4 541211.8 546713.2 477683.9 483307 475380.5 473226.5 394159.8 541065.3 572011.8 426589.3 360536.8 318760 571500.5 575224.8 476362.3 564690 513238.7 560955.2 535813.9 462758.3 502131.8 482141.3 542680.5 519175 555398.7 427241.6 509901.4 571241 413476.2 493980.4 506350.4 516114.3 533737.4 486063.7 266251.4 273907.8 0 133192.7 255535.3 428172.4 442258.8 519432.2 453348.8 589664.2 503219.9 507873.1 566339.3 501129.9 440483.3 490136 454002.2 430418.5 456549 496558.9 534301.2 501257.8 467334.4 375558.6 489391.2 581370.3 531048.4 324324.5 327580.9 452729.1 464081.2 507507.1 524656.2 527832.2 415458.2 566183.2 548004.4 461231.8 430657.7 502847.3 579247.7 638910.3 495954.1 460765.2 494431.2 564739.6 488678.9 493957 503073.6 535787.1 295139.1 301593.8 300301.6 308862.3 387757.6 416323.7 501088.1 468496.4 492614.5 348956 516541.3 461496.6 592564.9 521325.1 572775.6 437383.4 562507.2 597701.1 322369.6 187309.1 512034.9 519522.2 450410.4 534050.6 529965.7 497528.1 338405.1 336093.4 529911.3 513265.6 444981.6 505918.5 422024 430869.3 492765.1 569064.8 556616.6 495997.9 290865.5 523843.5 591056.9 553096.7 449722.2 511051.5 528111.9 546749.9 500819.7 379434.1 285997.1 326665 611158.9 252.9373_176.1 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 252.9373 176.1 4;4;4 252.9374_79 656961.4 209957.6 177949.5 196921.2 227053.1 553884.1 596426.7 583533.1 441269.7 323159.9 336338.7 555943.7 415653.6 386021.3 344643.2 575489.4 391124.2 468986.4 597333.8 491068.4 481277.8 628446.8 531416.3 462273.5 421679.5 127030 135600.4 474013.1 592793.5 497749.9 457733.3 385608.7 488600.1 342930.8 378385.1 647728.1 445549.1 590680.2 463399.7 534655 546080.7 493096.6 420707.8 626739.3 659045.4 458883.1 609015.3 467509.2 58967.4 185924.7 211184.7 0 144564.4 170732.3 701914.1 409212.5 246727.5 545319 293025.7 426540.1 558356.3 643395.5 429770.1 650257.7 459587.6 541790.1 619018.8 301549.3 503210.5 531547.4 537027.3 394540.5 399036.4 480290.9 113694.3 242737.2 592216.3 420691 512168.5 400434.7 412786.6 302947.3 416262.3 442804 527431 580915.3 642080.8 470450.5 646709.1 323731.3 527263.5 602707.4 396811.9 420661.6 621307.2 478509.1 227147.7 104141.1 123123.4 0 294530.1 162192.9 44489 417111.3 450308 340788.9 421165.2 588877 737849.4 477750.8 457935.4 410493.5 524058.3 533266.1 509421.1 639969.4 611354.9 422074.6 296148.6 295975 430548.9 390058.1 521980.1 155583.2 468727.2 521703.2 486224.3 594276.2 283921.2 520359.2 421018.1 699969.6 622419.1 410288.7 387757.3 346573.2 466408.1 531519.1 411941.7 626224.9 524773.9 414337.4 432482 486778.6 427522.8 520068.9 41224.5 137395.6 0 214504.6 115194.7 173669.7 427573 530972.6 580585.6 381221.9 632597.8 450293.5 385711.5 544331.8 563643.1 377253.6 521043.4 261133.8 445503 302091.9 493059.9 577523.6 557261.9 372392.4 455849.2 491238.6 558487.2 108375.5 150541.2 459739.2 467224 576711.1 275925.3 490362.6 438126.7 351726.6 565801 595482.4 631317.8 684447.4 501219.7 369735.5 453140.1 634318.8 697241.9 640407 370247.5 475986.4 540020 509507.7 163415.5 239598.9 195111.2 263507.9 169986.3 97194.8 484328.5 380369.6 385933 411801.8 356517 307596.1 542673.4 309365.7 570380.5 631864.7 607659.6 597956.5 590178.9 575591.4 440216.8 562692.6 435118.1 591808.1 565238.1 582805 128568 162922.4 529438.4 595882.9 639290.6 569037.1 540465.6 442650.4 522771.1 282344.3 534339.5 593761 361795.8 525592.6 594041.3 504403.6 436633.4 552069.2 544497.5 454042.2 561373.6 132541.6 161152.8 128827.1 410948 252.9374_79 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 252.9374 79 4;4;4 252.9474_26.6 6373574.9 1831951.9 2872331.6 2831532.3 5953049.5 6780734.5 5087665.3 5881315.2 6638743.2 5634033 6540964.7 5806417.3 4422621.8 6192906.6 4842027.4 5902654.7 4857951 2814779.5 6050419.2 6810076.6 3698666.5 5919410.1 5716146.2 6797755.5 5272092.9 2627684.3 2458580.3 6947805.4 6473255 7398227.6 6196446.9 4500435.4 5016995.2 2672209.3 4513018.7 5859708 6771105 5182879.7 7143237 6326095 7070146 4541202.7 2842723.3 5354266.4 5792624.9 6899842.9 4157756.2 6455170.5 1783604.6 2875913 2201679.5 2714881.6 1977631.1 2040639.4 6836230.2 2470359.7 4851379.3 6814741.9 5368624.7 7871446.2 5539549.3 7839842.5 5418578.2 5897064.6 5373376 6793671.1 5678358.1 6352172.9 4778017.9 5421595 4799305 4829228.7 5054253.4 3916397.7 2399436.2 3076690.8 6484879.7 6546322.2 4242398.6 7183542.3 6807094.5 7966453 5323704 5889805.4 5751446.6 4843262.6 6064536 3665407.8 6554281.2 5986651.9 6225072.8 5243570.7 4211060.9 6607085.2 5370690.1 4203255.9 7115742.1 3376323.5 3558570.8 1082634 2265786.7 2949751.2 3268963.4 7130972.9 6191356.1 6156602.4 7412019.1 6298902.7 5565349.4 7138985.4 6229197.7 5091671.4 6388315.1 6163271.5 6546947 6304437.6 5044008.7 6131440.8 6694306.7 5870001 4514386.4 5110991.8 5876100.6 2429618.6 5710874.4 4679660.1 3893906.6 4732582.1 4700761.9 5465062.5 5510570.5 5791527.8 5254285.8 5028380.7 5435819.8 7413907.5 6586217.1 2041262.1 6488160.8 5726318.1 6400937.9 4538408.1 5768254.7 6183068 7030152.7 4599691.8 2907132.8 2735495.3 1367339.5 1993442.3 2941468 1835008.2 5718047.9 5734166.3 4753107.2 6550892.4 5839889.7 6471930.9 5182954 6443110.2 5857984.8 7011021.6 4845304.3 6282015.3 5271919.5 4868176.5 5964986.4 3964697.9 6302667.2 6098922.1 6440211 6750000.3 5997017.2 3387543.3 1837476.4 6513405.3 3551046.4 5350357.6 5328921.9 6250533.7 7671356.5 4921955.1 6430845.2 5136401.2 5473825.5 6167907.1 7277172.8 4806050.3 5181144.7 6004750.8 4224141.9 6097415.9 3447948.4 5286134.9 5863401 6423533 2680321.4 1186926.7 1966634.6 1662122.8 2608164.3 1811200.9 5664897 5322597.3 6563272.7 5999171.1 5428120 6593437.6 6857018.3 5975132.9 5185057.8 6419463.6 3317288.1 6897031.7 6500314.1 5028372.6 6550305.4 4786077.7 5746532.1 4978222.4 6193545.4 5430667.3 2788543.4 2056629.3 7264117.3 6772778 6937453.7 6970214 4966336.1 6449199.4 5045563.5 5480643.4 5557782.4 6182396.3 1703776.3 5946204 5501709.2 6106878.9 5464170.1 5557225.8 5677692.4 5717444.1 5617769.6 3081420.6 2530494 2036575.9 4900314.7 252.9474_26.6 - - - - - 252.9474 26.6 4 252.9736_19.6 450670.4 434829.5 446875.9 446414.6 498564.5 549930.3 429980.1 487331.5 465859.5 480206.2 503180 572243.8 506149.4 470463.4 471462.4 471326.4 560907.2 509553.9 461873 687051.1 589114.9 493859.5 428255.2 557397.6 505661.5 401763.9 403091.8 495838.9 492832.2 438496.1 426053.9 458052.6 517668 443962.7 531977.9 1142828.6 516214.4 518321 456165 476492.7 413230.7 444087.1 418628.9 411813.5 387977 449282.3 451851.2 437432.5 430156.6 403954.8 357265.9 0 0 0 463338.2 453777.1 502634.5 499180.1 493910.8 438202.8 514251.6 452944.7 485002.9 440436.6 515547.2 510958.7 483924.6 552644.6 566406.7 438204.2 453104.6 436558.4 494501.6 463218 0 0 484004.7 513924.7 490299 424424.5 499290 542986.1 481664.4 506347 460783 450770.2 506069.7 438145.7 461357.7 409438.8 445333.2 1134923.9 424086.8 444095.3 509742.4 426656.6 413098.3 319765.7 357768 0 0 1157491.8 0 448249.7 488579.8 481229.4 491396.2 438288 465673.4 440838 472265.9 444247.9 432809 421587.6 464295.8 482121.3 531716.2 493360.4 450248 429132.5 444983.1 543095 454582 425382.3 455965.9 471241.9 492875.7 445232 495447.3 457444.8 440660.1 450035.4 481270.7 453596.4 442312.6 453580.5 448661.9 0 531743.9 423881.7 508960.5 422332 462003.5 425598.9 474145.8 575161.6 0 0 0 294002.9 374078.3 344963.1 484932.9 464703 474020 373910.5 430685.4 433573.6 900269.4 520085.4 343480.7 526062.3 448408 502799.1 526678.3 472667.7 413977.8 478274.4 635376.8 568164.5 423197.7 483888.9 610234.1 439470.5 412768.1 472149.4 523884 424742.5 419169.4 456523.5 394704.2 442175.5 431664.3 402419 594069.2 544343.1 419993.4 718487 526968.5 588383.5 409168.3 644935.4 457019.2 511310.6 607232.2 522566.8 485720.8 416144 470329.6 0 279755.6 274013 580839.6 477749.1 552257.3 520522.6 498843.7 533376.1 510090.5 616218.5 383994.3 423082.7 561404.8 372378.6 571190.4 618327.9 541275.3 444948.8 751880.4 567951.8 449552.6 679285.3 171050.2 0 533387 512141.1 505809.7 533802.1 501144.6 557827.3 528518.4 404898.2 455155.9 455807.9 0 567152.9 484512.5 467693.8 494402.1 532862.4 469673.7 441924.7 402295.2 378744.9 401919.4 427060.4 430304 252.9736_19.6 - - - - - 252.9736 19.6 4 252.9796_19.1 241089.8 5318311.3 165028.6 1063654.3 158430.9 0 469259 108289.5 0 100892.4 0 187388.8 131456.9 70843 0 431949.3 497285.1 116458 0 0 112113.4 390854 297723.7 0 0 1285158.8 1259928.3 0 154758.9 93806.9 121781.9 181879.2 99262.2 147064 0 74774.1 0 0 278757.4 379270.1 62508.1 459232.6 96301.3 93553.5 170397.1 129700.6 115102.5 118084.5 119997.8 769749.2 5457116.4 6384871 1752639 637092.2 198086.2 168663.5 154922.5 144696.6 164123.7 147917.3 273615.7 331133.4 200094.8 150391.9 205684.3 87670.5 105210.1 69273.3 214028 273271.2 258161.9 180863.6 224499.6 175333.7 2137473 600210.8 231162 410753.3 335865.4 206282 338715.2 367882.2 438114 179977.7 211295.8 208082.2 271030.2 258358.5 303360.9 200740.8 157202.3 216622.8 157722.1 207808.2 160508.6 305140 153730.7 673884.4 577486.3 5702141.1 6723122.4 470964.2 416525.1 191913.5 246688.8 239169.5 360897.1 351855.4 162624.8 410716.6 344077.1 250939.3 240290.7 349184.5 391936.1 380917.2 282501.6 354227.5 209340.1 233579.7 222012.7 441316.7 235306.5 728211.5 264309.2 222835.1 543749.4 393643.9 369180.7 264291.5 140910.5 315959.4 332879.2 194597.2 126858.8 209596 173439.8 0 136872 176836.7 323546.6 320687.3 242250.5 150997.8 330207.7 244127.4 591377.1 1175578.4 5435675.6 4782348.5 282367.4 168159.4 332779.2 237115.7 111725.2 163825.8 0 380008.9 289717.4 267915.5 341854.4 373084 240277.8 171810.1 297285.7 353242.5 141258.6 224316 152563.1 273292.6 233967.8 240994 236617.3 456139 0 303113.5 450958.5 285259.4 406340.1 482722.4 354521.1 671736.3 243420.5 263156.7 334823.4 331212.2 302581.7 266266.5 349434.5 228722.7 377763.7 375159.2 508465.7 282969.5 322522.1 328939.2 552229.4 520737.5 6654618.9 6759209.9 461358.6 475817.8 374916.2 190978.3 192955.7 272545.2 292976.2 250527.8 281410 0 147013 168889.4 474435.3 177808.6 259171.9 0 0 364171.7 0 0 328637.7 0 1331934.2 351018.6 242212.7 394576.4 314995.8 315918.1 185899.1 390486.5 530056.2 314790.8 155000.6 153023.8 0 0 211130.9 303556.2 174517.4 207404.5 201076 169139.3 233592.5 220090.4 261471.2 3280865.8 187295.3 252.9796_19.1 C16198 (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate M-H2O-H Unique NA 252.9796 19.1 4 253.0174_37.5 1078062.4 896172.2 0 1129093.2 0 0 0 0 0 2549798.3 0 0 0 777078.8 0 0 0 0 0 0 0 0 0 0 479551.1 2992347.2 1557170.6 949508 0 0 0 0 0 3668285.8 2980655 0 0 0 0 0 0 0 0 0 3061630.6 0 0 0 0 3346930.2 3745478.7 0 0 0 0 1530218.8 0 0 0 0 0 0 0 0 1556149.6 0 0 0 0 0 1600675.6 0 0 0 0 0 0 0 0 0 3913644.1 0 0 0 970813 0 0 0 0 0 0 4531648.2 0 0 0 0 0 0 0 0 0 4564912.9 0 0 0 0 0 0 0 0 0 1438504.4 0 0 0 0 0 0 0 1022549.4 2298582.1 0 0 0 0 0 0 0 0 0 929415.9 0 0 1601910.3 978249.4 0 0 0 1250562.9 0 0 0 1075924 0 0 0 2849616.9 2427261.9 0 0 0 1333130 0 0 0 734359.7 0 1010493 877858.2 3355288.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1306814.5 1891234.6 4143621.9 0 3798632.2 0 1497021.7 1002678.4 0 0 4287472.3 0 1009022.2 1732777.1 0 2801352.7 1159367.1 0 0 0 0 1321215.9 1592611.4 0 1938246.1 3830301 0 0 0 2926582.9 2377912.8 0 2841320.3 0 0 1149635.6 0 0 0 0 0 0 0 0 0 0 0 111987.7 0 3136513.1 3328049.1 2080252.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271779.1 0 744545.3 2862763.2 2014688.4 2390088.8 1057365.9 253.0174_37.5 C14672;C15393 p-Chlorobenzhydrol;(4-Chlorophenyl)phenylmethanol;2-Chlorobenzhydrol M+Cl;M+Cl Multiple NA;NA 253.0174 37.5 4;4 253.0407_35.1 2089565.9 0 0 0 1148539.6 962407.7 788225.9 1548584.1 2093815.9 3802707.3 1973081.7 1384133.3 798764.4 3494305 0 4911439.6 2959575.1 1545551 7617144.3 0 835499.1 3922400 1016621.6 0 1545951.3 0 0 5041684.3 3090906.1 1392882.6 3282531.1 1592907.7 2845124.9 0 1630471.7 2966470.7 1709131.9 0 2253228.5 1664121.5 2556066.2 1919784.6 1201474.1 1444437.8 1674713.1 1286222.1 1688807.7 1019847.4 0 0 0 0 0 0 6223715.9 2868142.6 3414315.8 0 1540200.6 752262.9 1255753.8 0 3075106 1951503.7 1778170.3 2388246.5 1950089.5 3843912.4 0 0 1432767.7 986754.7 2111502.7 0 0 0 1512605.6 1497169 3572984.7 0 4491654 0 1733251.6 1542729.2 1263506.4 1202583.1 1710544 1317401.8 359480.1 1201276.6 1716815.8 5416796.3 784296.3 0 0 3770974.3 1553764.5 0 0 0 0 0 0 1278189.4 0 3231503.8 2029576.6 1183899.1 0 2982048.5 2088883.9 6990205.9 1379862.1 1501425.4 4811923.8 1445459.1 0 1570154 1032191.6 1116596.2 1596332.5 1747980.7 2497144.6 0 1127675.7 1023532.5 1707349.7 1879042.2 3957879.2 2094597.5 2128459.8 2352590.9 2128775.4 6794825.1 1305348.3 1575864.5 1231782.4 0 1605090.2 1831989.7 3230944 1166520 1229392.8 2100188.7 2433208.2 1456273.2 0 0 0 0 0 1198108 4253866.7 1964747.2 3087217.8 1131626.5 1931441.9 3879385.1 5689879.6 1978165.9 2163489.1 1214006.8 1126336.6 1719632.5 3149064.1 812641.2 1671203.3 4195480 3725907.1 1520897.2 1156998.1 1672853.5 1018044.1 768879.3 0 3577599.1 3211053.9 1364943.3 832450 4474372.6 1476441 1690069.2 933477.2 1069128.5 2290222.3 2209999.6 2772485.7 1437446.9 1094007.4 841340.1 1401552.1 788386.7 6819920.7 2175511.8 3242494.2 2919584.2 0 1491413.2 0 0 0 0 0 3726776.7 670423.2 1008343.4 2035551.2 1718699.9 1380553.3 3571029.7 1210128.9 1273207.3 1463524.4 1701551.4 1037322.2 2623240 2508853.8 2894051.1 1233434.7 942464.6 3034131.1 439246 0 0 3288420.1 2228376 3393471.3 1680659.9 2075835.1 1442475.3 3083111.4 1036855.3 1213759.6 1162601.8 0 1937815.8 1441033.8 4202370 2568410.1 2220519.6 1205572.3 1580730.4 2588682.1 8974115.6 3062870.3 2988755.4 2665665.2 253.0407_35.1 C14519;C18254;C18267;C18268;C18934 1-Hydroxypyrene;Pyrene-45-oxide;Pyrene-45-epoxide;Pyrene-12-oxide;2-Hydroxypyrene;2-Pyrenol;Metsulfovax M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H Multiple InChIKey=CDYIVSAQQUIYKS-UHFFFAOYSA-N;NA;NA;NA;NA 253.0407 35.1 4;4;4;4;4 253.0633_55.6 1648405.1 0 0 1987470.5 1033705 108214 1552030.7 346396.7 0 0 0 0 894817 3626943.8 0 0 1009510.2 1128670.6 0 0 0 0 348154.9 0 1015525.6 0 0 0 490286.1 0 2878218.2 0 4333196.6 0 772541.2 0 0 0 131887.3 1551158.8 2242433.9 0 0 1081432.3 1846491.2 512960.2 0 1129008.5 0 0 441969.2 337414.7 0 0 0 927176.6 0 493366.9 831657 1327844.4 613884.9 5124647 1665999 0 1043606.9 1813094.8 1147342.6 0 0 0 971701.2 801919.6 980835.8 225967.3 3316408.5 0 1249991.1 467537.7 0 574455 2007691 789560.1 324484.2 855632.8 1500322.3 1794324.4 0 738869.4 1187553.6 577282.9 1398415.5 3968688.5 864958.6 0 0 1439593.6 0 0 307058.8 0 0 0 1277276.3 98266.2 0 0 1757363.6 705015 854316.3 0 1112632 2034386 3178211.7 934795.7 0 720638.6 3962735.9 456312.5 0 556648.6 165628.6 268600.2 2066202.8 0 0 0 465585.2 420092.8 824666.4 491344 1254214 3923890.3 580271.4 2007139.5 1347413 2579655.5 2474355.3 952775.5 500773.7 1424255.8 1521411.4 0 426999.1 738055.9 2832149.1 648929.5 0 1747371.9 0 0 0 0 0 365355.4 0 976778.1 1223280.9 0 3749146.7 1831878 256244.5 686380.8 3291856.4 0 0 0 0 0 0 0 697675.6 496523.5 2037813.9 0 0 2793018 0 2132471.9 0 2293124.8 128995.1 1324181.4 1613485.1 0 0 1121549.6 1112634.1 482286.2 477799.8 418226.6 454192.1 3041473.7 0 1247576.9 245934.8 1191561.1 1327360.8 0 0 605665.1 347427.2 0 1781001.2 0 1451130.3 1489587.6 1193926.9 353291.6 1524049.5 0 0 2346170.8 0 791990.6 0 1982370.7 0 0 769972.7 0 1844307.3 2944938.6 0 1206850.3 0 521543 715882.8 634079.9 0 1185831 0 1619344.4 0 1061648.8 275522.7 0 797392.4 2159412.2 5776439.6 1014740.6 659196.7 0 1698823 457633 603692.6 546799.2 429327 253.0633_55.6 C17237 S-(Phenylacetothiohydroximoyl)-L-cysteine M-H Unique NA 253.0633 55.6 3 253.0829_56.5 17193667.3 3179921.2 2657806.9 2677420.3 7979637.3 1128484.7 1548044 1297103.9 1506723.2 1562934.9 2079014.1 1184474 961503.3 0 0 2365435.5 1085507.6 10403863.4 0 1008168.3 984445.1 2794293.6 1351266.4 1061749.7 952212.7 2838428.7 2680479.3 892805.7 2708828.3 1967165.9 1219874.1 1297916.2 934630.5 993656.7 1024887.3 889745.9 1110822.2 873316.8 1047327.1 1278977.3 1330048.6 1274553.9 1104078.4 1026630.7 1618204.7 1409789.7 2026877.8 1043446.3 2613982.7 2648507.4 4065705.4 7623692.2 5399518.7 5692368 2044455.6 3216724.2 2286907.2 2234999.1 603285.6 0 2685880.1 0 3121253.5 2491977.9 3073931.4 1687098.4 857023.1 1125478.6 410695.8 615697.9 0 1583396.1 338691.3 217202.1 6992480.1 6708078 1056747.1 510522.6 1750461.2 2520338.9 1081052.4 1848305.8 2081746.9 75658.3 3467110 520466.9 2876918 2129810.6 0 472643.7 1806379.6 1064183 1001233.5 377028.8 0 2144246.9 1512108.5 5389097.6 5115015.5 8808008.5 6131851.1 3390032.7 3236014.4 1776304.8 1520638.6 1466609.7 2566290.5 0 1679879 1604618.5 2066553.7 2521641 2213488.1 1241256.3 1342342.1 1440337 2364500.9 12544271.7 0 1342681.8 271585.6 14632681.2 1329874.7 3476008.1 2116638.6 2202862.4 2316981.7 1147615.6 1055250.7 1418595.3 230048.5 1216301.8 727011.7 3387471.2 70720.7 1138460.8 2395067 755967 1724340.3 1978248.8 535811 1859907.6 246271.8 362316.8 658408.5 1962936.2 3535374.2 3543345.6 4088072.4 7848720.7 3429351.7 4182471.9 95361.9 0 870086.1 5049588.1 0 2854258.1 1640166.2 164560.6 0 1134769.8 4003489.2 298932.8 2227248.5 2706289 0 2217233.7 2392143 0 226798.6 80795.2 0 3949062.8 4865735.5 726191.1 4565610.9 276534.6 2797978.5 4273742.2 997609.6 1756683.9 2261458.8 775641.6 343787.3 0 3122180.9 597495.4 2120835.6 5046763.7 946949.5 0 1695709.7 1972408.7 1723997.9 4344799.9 6699278.9 6728748.6 8704188.5 3757141.7 2669845.7 3201546.4 3466339.9 1057884.4 963802.7 3837201.2 986664.9 1047673.4 1376405 1060363.7 969235 779803.5 2067226.1 1254238 1104916.2 1141814.6 1538105.6 1635295.2 3887861.8 933654.9 1116475.3 1010262.2 2785767.1 2736192.8 1009523.3 1685596.9 1163257.9 1101247.1 858858.3 2383282.2 1525282.2 2517291.3 4869238.9 968079.9 1402517.6 1092077.4 1457918.8 2037892.9 1397597.4 1081619.7 1775837.5 1536013.3 1028172 2724522.1 2566326.4 4111353.3 19524497.5 253.0829_56.5 C16582;C16584 2-Hydroxyfelbamate;p-Hydroxyfelbamate M-H;M-H Multiple InChIKey=VTXNIAJKDLEHGX-UHFFFAOYNA-N;InChIKey=PXBZEVLDFAKFLV-UHFFFAOYNA-N 253.0829 56.5 3;3 253.0929_25.3 13043625.6 29726812.2 5744911.6 6553644.1 8295475.4 7019600.7 9910150 15587346.8 28196756.6 4488846.9 11858001.8 12979416.6 25115893.3 10932170.5 10772330 0 13153510.2 21048605.3 0 19315812.4 9439110.6 12933539.4 9098299.6 10533082.9 10687927.1 5262873.4 9013288.3 10056021.8 9609362.5 8481231.1 13651606.6 20796703.5 2880607.1 4535892.2 5115602.4 8344098.8 15781809.4 11625374.8 8369479.8 21147596.5 16721310.5 9183602.5 9393638.6 8726072 0 4077040.1 13623716.5 7506049.8 4548427.9 6010924.5 20097878.5 29429365.9 5145899.9 6965831.4 3776096.2 9949948.2 5922016.3 7773719 9214989.4 20810577 16320857.3 15722729 11128556.5 2697101.4 12530984.1 13218255.7 20664763.9 10793843.8 7742472.4 20333153.8 6751000.9 10661014.7 10255976 18825224.8 5578526.3 5952705.1 11108899.7 7422832.7 18556461.9 15393546 19388939.1 12414512.8 17359409.8 5402018.9 10140233.1 8105610.5 6016953.2 3602427.8 25260011.6 5610346.5 15967805.3 23417283.9 17030327.2 8335941.5 5307889.5 14528032.1 14548376.6 3947741.5 3896670.7 20431840.9 21498227.6 7237041.5 6951445.2 6420388.4 11515973.5 9044496.4 10897243.4 18687585.6 10653804 27338444.4 6609650.4 9385255.2 12374994.4 11631210.2 19031233.3 6215745 7608160.8 7532586.8 12183582.1 10384844.2 9122808.2 9526905.8 10811897.9 5939661.7 9581998.9 24157776.2 6204953.7 14929128.4 7881710 11463654.9 7360931 16702451.9 10310260.8 9289533.5 9828012.5 9483467 10804678.6 3823684.3 12687745.3 9092145.9 12358618.3 14897030.3 7964971.6 6355977.2 20910879.6 23350404.6 10689415.3 11928512.1 38538627.4 18090515.2 8003251.4 3995041.3 32345563.9 5445020.1 18845631.2 11818204.3 7601874.6 11006825.2 10892665.7 4611087.5 4549975.7 21078297.3 7883679.3 13636743.3 10793959.5 8950435.5 16649685.1 13627927.1 10249421.7 9947105.2 6053835.3 3664252.4 6314740.6 7960859.7 4696570.5 14715046.9 16808878.2 8911870.2 12664116.3 8393383.5 7642990.6 7324808.8 13913556.3 13307108.6 14629310.7 10010115 14841412.9 7145689.5 7785789.8 15901416.5 14485760.6 12154713.9 32246482.3 14649599 15294861.1 5219604.9 6809976.8 5894227.3 24744647.7 29772719.8 5587466.8 5689225.8 9547002.8 11976654.6 7569118.1 10238787.6 8369611.7 10439660.2 12332527.9 13051084.7 20197963.8 10323254.9 7319452.5 13332723.8 8245815.5 8362640.3 5530276.2 13359548.5 2327935.4 12277050.1 28089373.8 15616242.1 8170913.1 7203910.7 20588804.1 12110492.6 15520460.7 6441274.4 7997425.9 17601702.6 26401026.4 16184951.5 7704870.9 12317351.2 5059854.6 11279779.9 6199422.1 12851467.2 13442202.4 9559884.8 5443085.5 16952122 18027893.5 3958334.9 4029563 22450180.7 4590524.6 253.0929_25.3 C05401;C07819;C11546 3-beta-D-Galactosyl-sn-glycerol;Galactosylglycerol;Dyphylline;Diprophylline;2-O-(alpha-D-Glucopyranosyl)glycerol;2-O-alpha-D-Glucosylglycerol M-H;M-H;M-H Multiple InChIKey=NHJUPBDCSOGIKX-VGPGGAHRSA-N;InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N;NA 253.0929 25.3 3;3;3 253.1067_40.2 4085419 0 0 0 626406.5 2079897.6 1414670.2 7729492.4 15636536.6 0 0 9535017.2 13045902.5 0 0 0 1038478.1 0 0 0 10316946.4 0 5289782.8 0 0 0 0 0 1485365.8 0 1056589.4 0 6056704.3 1740805.6 563693.2 5294721 7423982.9 0 795610.9 9182167.2 4309482.1 4388477.4 0 4916983.1 2831265.2 4034206.4 3724685.5 902054.5 0 0 0 0 0 0 0 1098780.4 4508629.1 0 4887688.7 5176416.9 9244316.7 4442554 8659534.7 1901936.4 1412346.6 5065133.5 8494367.4 10166128.1 0 13255355.9 0 2883184.5 5327202.7 9598924.1 0 0 2069560.6 0 6023942 8359071.7 4512196.2 6853986.7 14161904.4 990687.6 5086858.4 1823227.8 0 0 6539388.2 0 5567059.6 0 3920428.2 0 0 4223486.3 7808669.9 0 0 0 0 1233531.7 0 1454756.6 0 0 6247452.2 6797766.8 3637486.9 14413742.1 2579877.7 1554696.7 0 6578711.1 12913564.2 3027501 5875352.2 3007260 1380468.6 1530420.6 3850506.8 9324801.7 1208515.6 0 4103500 14497717.3 1435274.9 12458898 1308570.8 4237746.8 0 11041251.7 4721440.3 1548098.2 0 4086813.2 6604481.5 2486937.6 1368192.6 4361403.4 1273207.4 9948216.7 1368034.8 1153501.3 10576165.9 7548445.7 1661009.4 1502168.2 0 0 0 0 0 569716.9 9827198.5 8670131.8 2484310 6707051.2 0 6876163.7 385385.9 1461140.8 5628872.3 4621479.7 4113098.6 0 13527677.2 8164566.3 8904911 6571984 1037902.3 773674.2 366072.2 0 0 7014398.1 10973624.1 8473870.6 5772757.3 897229 1660777.3 865915 6233338.3 1266791.1 15587764.9 3076460.6 8778992.3 604654.4 4536338.7 5897766.2 950620.9 6280071.7 0 969692.4 5360751.9 775775 0 750802.2 0 1275386.4 1020735.3 0 5764444.8 1931715.5 5671908.9 4873251.3 3451457.6 4355136.9 5484558.2 0 17427287.7 4220780.8 6280950.2 1285697.3 6955848.7 4887984.8 5895738 1760244.1 1838440.4 9269241.8 19092989.6 9266494.5 0 0 7015622.6 1627080.6 5562935.1 3569268.4 7487947.1 1426605.2 10581238.3 1293499.8 7302150.8 2970551.1 1028810.1 5646382.9 2488123 6162401.5 2188076.9 3617182.5 1323443.9 0 8434979 1110986.5 1186016.5 1106787 1417220.9 253.1067_40.2 C20131 Aclatonium M+Cl Unique NA 253.1067 40.2 4 253.1345_73.1 0 0 0 0 0 0 0 0 0 0 0 0 0 5180325.7 0 0 0 118702.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537051.3 0 0 0 471006.8 0 134991.9 4143185.5 9646878.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9247381.3 0 0 0 0 0 247560 0 323841.9 0 0 0 0 0 170035.5 0 0 0 145634.8 219145 0 0 0 0 0 0 330381.6 251234.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540093.1 0 0 0 1266206.5 0 9733618.6 0 0 0 0 0 0 0 881937.1 0 0 0 0 0 0 0 0 0 2031541.3 0 0 0 10041193.3 0 3524797.6 0 0 0 0 0 675681.6 0 0 0 0 0 0 0 0 0 0 54367.7 0 0 0 2679610.2 0 0 291465.2 5771.4 0 0 99544.1 4941480.9 0 0 0 0 0 0 231982.3 0 0 746370 0 31677.3 0 0 0 127836.7 0 4280518.1 0 0 0 0 95119.2 0 0 0 17425173.9 27676.9 0 3409.8 0 0 0 0 0 0 0 0 571944.8 566340.7 1163253.5 322464.2 671064.7 2058918.3 0 0 0 956240.3 450284.8 395621.7 482367.1 536500.5 0 0 0 0 0 0 0 0 0 361124.9 0 371841.2 628896.5 376762 0 331754.8 0 0 505964.3 0 2489210.1 0 286242.6 16711917.2 0 0 0 0 401814 253.1345_73.1 C06068;C07616;C20379 Elymoclavine;Dihydrolysergol;Amphenone B;Chanoclavine-I aldehyde M-H;M-H;M-H Multiple NA;NA;NA 253.1345 73.1 3;3;3 253.1433_231.8 11304799.8 5985736.4 9710306.5 8330884.8 9945614.8 7040994.5 3649361 4004639.9 8040358.4 30854335.8 12424144.4 4679305.9 11934620.5 5589449.8 9035157.3 12628606.6 11777019 20447620 12653202.5 30882743.7 48440148.3 12544639.5 3650568.9 8496439.4 15116459.8 9850449.5 11046393.7 9521248.5 12983624.6 15891949.7 16277477.2 7326406 24403022.9 19181492.7 5607047.9 12930320.2 16379397.3 13370527.7 2361702.2 15379676.4 1849005.6 8728696.2 25687186.9 16352112.8 14932234.9 4403456.6 22564369.5 4053991.8 9491682.6 9635135.5 6733226.7 7396777.7 13699320.9 12600394.2 5292050.9 10336826.8 28774890.2 22378968.2 6989056.2 13575691.4 12964423.2 14442197.5 3956061.7 5207716.1 10421431.1 22427298.2 2289757.7 6304244.2 18234839.8 29219786.8 13829081.3 28158910.8 4680093.5 20334944.5 12836147.5 7385834.5 3360360.4 4972455.3 17076947.7 27294733.1 12267796.6 11165062.2 14704246.8 5881790.4 7628967.9 2114982.1 12517042.7 3050102.5 13430835.2 13801905.7 3170477.3 9835944.3 8725327.5 9251486.9 12130901 11929732.1 40218602.7 7150744.6 10574851 6065515 4700416.1 10222854.4 10416869.2 4645984.1 41969182.7 12873152.9 15252639.4 12173324.6 31228564.6 28771452.6 5172062.3 7764659.1 13289934.1 8523677.2 32527393.3 6291085.2 19338419.8 9173923.7 15590504.5 12012288.1 2134255 16002281.9 13543055.7 10518937.1 22847507.7 22259777.7 8314739.1 8720345.1 10903561.5 11138132.3 3844603.4 28322767.7 17741356.4 12222300.4 7001590.1 7214810 9117872.2 5040361.7 11357030.1 20052082.3 4928598 13898696.1 3614712.8 2822946.5 7805918.4 15594404.1 12491552.3 12617595.4 5226992.5 1960660.9 4293011.6 9701717.9 5453693.3 4319772.2 20376623.3 4058290.7 17434335.7 12573951.5 11713328 25301030.2 7053409.5 4555178.9 11598404.5 30144832.2 12874790.9 21011076.7 26243361.2 25500146.3 8716183 11578868.9 9558434.1 2878952.9 5702335.5 12433836.8 11982155.9 3839529.4 33336261 8837212.5 27832039.1 8653741.8 13619516.3 6182660 8748807.7 18341111.4 21364851.5 8835595.4 7887474.9 5168027.2 4312802.9 14799766.9 377288.8 7120774.4 12447845.6 24953865.4 21126079.4 4869060.1 14702708.8 11494164.2 5068048.9 6452806.4 11008962.9 11573070.7 16265472.4 19730830.6 5485076.8 7021401.9 19700960.8 5325770.6 3511076.2 21746322.5 6761744.7 8403513.8 16366703.3 5925797.8 16567865.2 11164543 34987353.4 12809606.7 10844078.2 11692503.4 34675429.9 18829075.2 10011874.7 6209763.7 17566251.5 11667020.8 9829313.4 5537841.3 25124069.2 1535588.5 25338406.6 9088675.1 8181293.3 14247443.6 2163208 15528712.5 0 13408194.8 20759730 12372830.5 808947.2 21549445.5 6153096.4 9323761.9 9529109 4699348.7 10815183.9 253.1433_231.8 C18579 Ferimzone;(Z)-Ferimzone M-H Unique NA 253.1433 231.8 3 253.1445_63.7 2993959.2 2138626.9 2668413.2 2455088.2 1977487 4009806.9 3313438.9 2865462.1 3681393.3 5577476.8 5391015.7 1994701.5 2132043.5 1598941.2 1979641.2 1845023.9 2538495.4 2409646 5817973.6 2699756.4 5274463.6 2471007.6 2993797.9 2284239.4 2483789.8 1921310 2324875.1 4676490.7 2504345.2 4526832.6 2549928.5 3692133 3616983.2 4890265.5 1898236.6 2258959.7 1892317 2583100 1954980 3368379.6 2730912.5 2317216.2 2147122.7 2632277.6 4935151.7 2908991 2112695.4 2042292.6 2304922.6 2831817.2 2516191.4 2663878.4 2732991.2 2842846.3 2687504.6 1800582.5 2137108.2 2271150.8 2622700.5 1928663.7 1861298.6 3605072.8 2264020.5 3583992.4 2185458.8 3401288.3 3614096.9 2317642 2272894.2 3787838.7 4479046.8 3485603.8 2810164.9 1898648.5 2223882.6 2734151.5 3168649.9 3121047 2932543.7 2677115.1 3978818 2804565.8 3107862.8 1948227.3 7025901.4 3465305.3 6040033.8 2465150.7 3310654.9 3003243.1 2633664.8 3421527.1 1967425.1 1904221.9 2633662.3 2577838.8 6343489.1 2438418.5 2028510.6 2495037 2435362.4 2143449.7 2576383.2 3405855.5 4334737.3 3739000.2 4552753.7 1940276.8 4132073.4 2419553.8 3340668.2 3693061 3911912.4 2119693.9 4872476.6 3137359.7 3015664.4 2053335.9 2310710 4023955.7 2847144.6 2689141.5 2066071.3 2699982.9 3217111.8 3039022.3 1709408 2217302.6 2884983.6 1863669.8 1715935.4 5417162.9 2860230.7 3019357 1399897.6 4824416.7 3436127.7 1266040.5 2922880.1 0 2333733 4410656 2889185.6 4308790.4 2042067.7 3731551 2348579.5 3380708.1 3897220.7 2468509.8 3103455.7 1341715.5 2966958.5 2008401.6 6684178.6 2265170 0 2946136 2721826.7 0 2324956.6 4141464.6 2356455.4 0 4451177.8 2552642.4 4689337 3301292.5 3538742.5 1985796.3 1707500.6 2052328.1 1933581.3 2716852.5 2246337.2 2031985 0 2969205.2 4813831.8 2486304.2 4115046.3 2770361 2469933.8 1920600.2 4700974.6 1633153.7 4426881.2 2964204.8 3059710.4 2721149.9 3300720 1750299.3 2171555.8 4744427 3604565 2809863.6 1902742.7 2497390 2760455.9 1879064.6 2064088.4 1852472.1 2744126 3794371.1 3770727.7 3064362.6 2594787.1 2846170.3 3966345.2 3339133.1 2896145.1 2916865 5958045.3 3036503.4 4024904.4 2685184.7 7375764.9 3344880 2249845.1 3837599.1 2904101.3 2674569.7 2423144.7 1865642.3 4169808.3 2666573.9 4698893.2 3282322.5 1732500.9 2970438.8 3067006.1 4068095.5 1560959.5 1578335.4 1871668.8 2107506.6 4006767 2557191.7 3688915.3 2606537.9 2573782.8 2453115.4 2523340.6 1919392.1 1369442.4 2086940.3 2780695 253.1445_63.7 C18579 Ferimzone;(Z)-Ferimzone M-H Unique NA 253.1445 63.7 3 253.1923_231.6 0 0 0 0 0 1457945.2 3155016 1660668.1 0 0 0 3468083.7 0 0 0 0 0 2536912.1 0 0 8864794.2 0 0 0 0 0 0 0 4070888.2 0 0 2755147.8 5606152.7 4026882.6 0 4357128.5 4137851.1 3944071.4 0 2852146.2 0 2008855.6 10980660 4427295.8 0 3019743.4 0 1620948.9 5159729.5 0 1659224.8 0 0 3541612.7 0 2245382.4 0 0 0 0 0 3239007.5 0 0 0 5789067.2 3699520.1 0 0 5425274.6 3980037.7 7716284.4 0 7522424.5 2393925.5 4513131.2 0 1385991.1 0 7848216.5 0 3954184.8 0 1678309.9 1653551 0 0 0 0 0 1280706.4 1055792.1 2841190.6 0 0 1816631 8745229.1 2276427.1 2995532.2 1948710.9 2485086 2358219 0 1769702.9 9150101.1 2473863.5 3643237.7 0 10358784.2 7000137.8 1773946.5 1655252.9 0 1892926.9 8673809.9 1324255.7 3475608.9 0 3212005 2147952.3 0 6308986.8 4937026 0 5326909.5 5949068.4 2306487.6 0 3220255.4 3562939 0 7469289.5 4504993.2 2269805.6 0 2219721.9 0 0 4019059 3607714.5 1383751.9 0 0 1250164 3419318.6 5176997 3158345.2 2821041.4 1889438.7 5389601.7 3542934.4 1867376.4 0 1106917.1 7353669.8 1782651.2 4538894.8 2493809 4253100.1 0 1846514 2348681 2583007.2 6548821.2 0 6839511 0 0 0 0 2242682.9 1522044.3 0 0 2862812.7 0 4671704 2416871 7580977.5 3154246.1 2495045.5 2139602.4 5095159.3 6002996.5 11465103.7 2970717.4 0 2282220.4 1876776.4 3723683.7 0 0 3614711.9 5322658.3 4639684.1 1882979.4 0 3926321.1 1031738.3 2395662.8 2427256.8 3466803.2 4316896.1 6198590.5 4404688.9 0 7117986.3 0 0 6498129.5 2299478.1 0 7214681 1436011.6 0 3086371 6158302.2 1808694.3 1299026.4 5514171.6 6720328.3 5327345.6 0 2375190.5 3506772.3 0 1015607.3 0 0 0 5094648.2 0 0 2019000.7 0 3359054.3 0 4424649.8 5944625.7 4626321.9 0 7775606.3 476220.2 819189.6 1908808.1 1568491.8 1858937.2 253.1923_231.6 C11519;C17535;C19638;C19639;C19640 N-Cyclohexylformamide;Aplotaxene;5alpha-Gonane;Gonane;18-Norestrane;5beta-Gonane 2M-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 253.1923 231.6 4;4;4;4;4 253.2091_220.9 0 0 0 0 4829404.8 433633.4 304163.5 279108.9 0 0 0 1026291.2 0 0 0 0 0 582904 0 0 2153162.5 0 0 0 0 483207.1 0 0 0 1431405.1 0 687899.9 2619257.5 943967.7 0 496242.8 675259.8 1365181.1 0 487054.8 0 383573.1 834972.1 388674.8 0 0 0 0 654753.4 0 754531.8 0 0 1166510.8 0 601744.9 0 0 0 1069966.2 0 1278132 0 0 0 1866443.3 0 0 0 3227539.1 1192485.9 2055251.2 363768.4 1038194.5 772243.8 868137.8 24420.9 0 1224596.8 2387650.6 784583.2 568281.3 0 107781.2 235743.3 0 0 0 0 0 0 0 0 0 0 0 1009730.1 0 91067.7 0 627405.8 0 0 0 891193.7 0 0 0 4566593.8 625158.4 280222.5 0 0 0 1870504.2 0 604365.8 682063.6 0 725639.6 0 0 597992.7 0 445963.3 1999097.4 813178.9 0 0 0 0 558584.4 0 0 0 0 0 0 416721.9 506041.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4222298 0 295544.7 0 0 0 905101.1 352466 1187209.1 740677.3 0 652995.4 0 0 0 0 239008.6 494702.2 0 0 0 0 624787.4 0 1153776.9 0 291007.2 0 218397.8 0 563005.1 0 0 840209.6 0 649107 0 0 2549826.7 616449.6 2420746.3 0 0 0 881889.2 0 395083.1 0 0 448593.9 0 2625387.6 473327.6 0 167325.4 352529.6 303747.3 475980.2 2489385.9 0 0 0 1148802.8 0 0 359665.8 658216.2 393987.1 0 0 2623040.5 0 0 0 0 0 507447.6 0 0 417565.6 0 264855.1 0 1691285.8 3137205.1 552397.2 0 2680768.4 0 262662.5 355928.7 0 0 253.2091_220.9 - - - - - 253.2091 220.9 4 253.2173_233.9 1215883243 720353122.9 1009385565 1004967884 1555391624 824892155.5 437427847.2 539057720.1 898378591.1 3150513863 1323856571 616508745.2 1280644506 636454075.6 990279721.3 1352807199 1271435872 2209288405 1459861597 3313744282 5143991018 1245899255 427781615.2 928680145.6 1651758404 1220146529 1152002188 1052956958 1423618469 1765231750 1709204964 851384796.8 2678450487 2046593169 643027812.8 1422535367 1809561469 1420170001 292676404.4 1709827061 201541719.4 898220843.4 2639053364 1726596293 1517393619 532072258.6 2331858132 483319062 1041050596 1017453493 778496802.8 790518523.5 1473559533 1354201116 644161608.5 1148170194 3196890298 2428416609 796668284.1 1446761659 1425737021 1717959962 753315814.8 630102463.7 1074040850 2563070916 265964077.3 716439556 1801193253 3053138259 1560626110 3014366477 557021715.3 2098205223 1352262067 1341262807 350015316.4 536948689.6 1679312313 2739549721 1319811092 1180955595 1462378298 617013249.7 909315335.9 132988693.3 1307154098 261725022.6 1380419531 1420759338 287011287.2 1164725946 1027430662 965939359.6 1282587118 1262157858 4169114432 1217431035 1215182238 680310137 728912100 1083800210 1074836114 525270201.2 4445984030 1343780656 1644335860 1265779896 3144172887 2890048812 583115013 859280696.7 1398315950 902430409.5 3395706257 700777855.1 2123623700 1010238016 1771970804 1320435503 265488583.9 1806492383 1584627823 1125681496 2491105088 2440148008 958728612.5 992192052.6 1214865356 1261238540 412740226.3 3132814551 1976817098 1384137509 800410066.5 848518885.4 1057509027 550879132.5 1297964550 2085986112 571876610.2 1451957722 315310296.9 335570560.7 991936885.4 1658237915 1325451320 1307562850 799446024.6 775992253 1285199821 1244039979 460521989.9 408537967.9 2107584700 525945571.2 1805215241 1267787083 1157388734 2520989566 754497392.2 406577429.1 1189441159 3179742150 1373226348 2160522785 2717585100 2678692445 907211562.1 1167042910 1509191632 250785445 586314239.8 1369747287 1331672742 416602620.5 3635842653 917068778.6 2862824413 960009275 1501228309 630722433.2 955688912.9 2021635960 2231963252 1006499348 848909549.6 484767932.3 459709023.6 1554049696 0 778627339.7 1556720437 2665513494 2404717216 504196818.3 1857237014 1190472879 676866877.6 684177207.6 1160378380 1166919375 1740074106 2021123611 596797823.2 787209373.2 2145546155 598523077.5 396469415.7 2254250345 781459215.1 940643822.9 1791759843 679340794.1 1741527363 1194348199 3678629560 1313141899 1115825927 1238246536 3560209202 1981145050 1081259787 1035333980 1908805603 1308031523 993777677.5 633600094 2713944628 421488311 2743707112 999933300.3 935863863.6 1613052964 147910445.1 1741062237 0 1569935159 2300593636 1791536720 0 2414733104 741372689.3 1101036617 1103590892 602900297.7 1194697781 253.2173_233.9 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M-H Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 253.2173 233.9 2 253.2429_231.5 0 0 0 0 0 6444933.5 1188444.7 0 0 0 0 0 1759367.5 0 0 0 0 0 0 0 0 0 586665.3 0 1943190.7 0 0 0 0 0 0 0 3307558.4 0 0 1205187.6 3273884 1042970.6 0 3701377.7 0 1472573.4 4332674.3 2570239.9 2348666.3 1202281.2 3247358.1 434700.6 0 0 705967.6 0 0 0 0 1398335.8 0 0 250914.8 1509858.9 0 0 0 0 0 1785673.3 1820662.3 0 0 3975611 2803842.5 4185642 428815.9 4580082.3 2444406.2 1984416.9 236164.7 2471521 2224597.8 4898456 3405474.3 1490521.1 0 0 1891378.8 0 0 0 0 0 1807453 1002470.3 2664549.3 0 0 1248445.1 5550885.2 1626229.9 2327337.8 276632.5 746842.6 1224454.9 1605757.4 514576.7 7986182.6 0 2090285 1254915.4 2264375.6 4273357.2 410389.1 1010855.7 3350459.3 0 5339686.4 991767.2 2226207.5 1715150.4 3743325.7 2291936 0 3318909.1 4070370.7 1701673.3 4900683.5 4853663.1 3454734.8 1118215.2 2218021.5 1561631.4 0 3787988.2 2610296.1 1260944.5 1035382.3 954817.5 1211686.8 0 0 3511536.2 1359473.7 2144419.3 0 99134.5 0 847153.7 2158017 1378086.1 0 1310965.5 0 0 1314859.7 0 0 0 2384492 1502895.7 0 1320581.9 4428605.5 0 0 2824193.9 1868806.7 3369659.4 0 1347892.2 0 0 1323423.3 0 981496.3 1617312.1 1565846.2 0 3691291.2 938035.6 3064114.4 0 2270995.2 9277316.9 0 2016539 2043808.6 1546511 0 1162144.5 764377.7 2487326.7 0 0 0 5781747 1767417.1 2087994 0 2480596.7 1206218.3 627088.9 1683058.8 0 0 0 600586.7 1526861.4 3822095.2 1090281 551365.6 2541975.8 1433466.8 1310556 2560227.3 0 4434300.2 2169203.1 6119688.3 979515.4 2336211.2 1417148.2 6676926.1 3340340.1 1054959.6 1439212.9 3291998.3 1070940.6 0 698208.5 4166518.5 791662.9 3968525.1 1136633.5 768320.7 3257864.5 0 4457606.6 0 0 2664330.8 3603957 0 3215981.5 844204.8 2774296.7 1724811.8 1824510.2 3372671.4 253.2429_231.5 - - - - - 253.2429 231.5 4 253.2908_231.5 10417857 5454642.4 9039666.4 8649672.3 13533670.2 7428690.1 3776156.2 4564919.2 7979925.9 28695592.1 11565317.9 5433203.9 11047485.5 5586735.9 7803432.3 11686048.9 0 19308344.3 12133095.6 28939979 47901977.8 11476154.3 3745004.7 8186872.7 15104537.8 11048959.8 10294021.6 9291597.9 12722874.7 15657350.6 14502352.1 7316197.6 23573292 18439155.1 7958526 12853744.9 16286014 12838925.8 2461324.4 15626997.4 1723036.3 8118370.9 23952726.4 15594445.3 13902079.1 4708871.4 21290198.9 4181843.7 9303946.4 9158813.2 6912345.6 5966651.7 12887650.6 12225858.9 4765322.5 10160057.4 29239029.8 20229619 7033851.8 12853404.6 11565748.2 15445895.2 5910973.2 5447303.1 9449899.8 23185887.7 2171542.6 6241571.5 16308295.1 27150572.7 14268699.5 25556878.9 4964402.3 19476178.9 12449631.7 12431144.2 3288143.5 4841663.4 14988974.6 25638338 11962811.1 10909464 13088258.8 5575734.2 8297701.7 746317.4 12058153.5 1796017.2 12524796.9 13305167.9 2489255.2 9934902.4 9387118.6 7830027.9 11358338.7 11678519.9 39890067 11342131.1 11266882 6120624.4 5891714.5 9449263.9 9437341.9 4132485.5 39700534.7 12177920 14986097.1 11366002.4 30362314.5 25561898.8 4614921.8 7610521.1 12630342.5 7837432.5 31617193.2 5667187 18874924.2 8539291.3 15732801.7 11424712.6 1608484.5 15565279.6 13663940.3 9567675.8 22491522.8 22099425.6 11529364.2 8203472 10429417.9 10680080.3 2826944.4 27744081.8 17472285.4 11616801.3 5945535.2 6701763.1 8671805.3 6005506 10729640.2 20084855.9 4548109.8 13450834.7 2136057.3 2293781.7 8414250.5 15471274 11953647 11602164.5 6691679.2 7169367.5 11729725.8 11241383.9 4389436.7 3754453.1 29253606.1 4722141.4 16561074.9 11556555.5 10852034.5 22879711.7 6692296.1 3654661.6 10659203 27135366.9 11847398.4 28834472.2 23966517.7 22719117.9 7804298.1 9942086.3 12757800.2 2105367.4 4871084.9 11372099 10823401.4 3408484.6 30025201 7654026.7 24411671.8 7974144.2 12601837 5206364 8222760 17040064.6 18873864.6 8543614.6 6933425 4092381.8 3825047.1 13821189.9 190141.5 6521569.2 12852493.6 22200927.2 19983565.3 4126012.3 13286280.7 15404620.6 4643120.6 6004128.8 10285321.6 10562334.1 15357224.7 18842873.6 4284714 6421275.8 19793710.7 5164540.1 3453085.3 20121183.9 6846153.6 8398082.9 14134293.1 4801794.6 15716654.5 10740176.2 34391556.5 11870805.9 10002939.3 11135114.4 33194987.9 18418499.6 9517634.6 9486325.5 16956487.4 11281168.5 8615907.1 5328673.8 23137571.9 3316657.5 24253325.5 8362421.1 7597686.6 13810578.1 0 15252783.6 0 13267831.1 20342914.4 15580311.7 0 21055084.7 6099724.6 9180746.4 9228584.4 4682349.2 9394147.9 253.2908_231.5 - - - - - 253.2908 231.5 4 253.6151_38.9 2642919.7 0 0 863863.9 820891.9 741636.4 1589066.9 834552 835747.6 991431.9 1057409.3 1739019 1302029.3 0 690848 1100580.9 871159.9 1042599.3 1259140.7 1647421.7 1252937 1011910 0 1058681.1 525988.5 0 0 1008702.9 1853596.3 0 695368.3 742564.1 1163059 1057197.3 0 940473 1111234.5 1012159.6 3667148.6 325921.8 2877711.3 1679656.4 568222.4 296487.3 1142245 737964 1922156.7 0 0 0 5844993.4 0 0 2161947.6 1024876.3 1119593.8 2381182.2 421659.6 0 1061781.8 492810.4 1213859.6 1116739.3 783192.1 872419.4 2717129.8 1536145.4 432256.8 0 644747.5 1157219.7 1812909.8 2044534.8 2664429.8 0 0 483154.5 536215.8 666551.6 2004600.3 941046.4 1710401.7 1014494.1 936021.9 0 1319240.1 0 945655 750468 927231.7 1298092.3 1541701.4 0 1535291.7 500840.6 656900.4 0 0 6182566.2 0 0 4460400.8 776555.6 1946259.6 836631.7 0 773469.3 1395485.4 829157.2 1104417.8 1274652.4 903782.7 665102.6 1177563.4 1252987.8 41511.9 1524672.8 1567405.9 287277.4 1080668.7 730569.1 835511.8 185270.4 2495432.7 537353 1576163.4 404839.4 0 0 1277642.6 2382821.4 3536901.5 1998455.6 743318.2 1257365 1375249.9 713688.2 0 1064173 2001311.8 1358246.2 728517.9 1135142.3 192941.8 513505.1 677801.3 2974593.2 0 4321686.7 0 2218512.3 0 515078 531947.5 597526.7 2008663.7 0 352121.7 410284.9 0 1916099.9 1108839.9 591099 0 972814.8 1203686.8 0 0 0 0 4739451.5 1334167.5 586524 0 0 1317512.9 740012.2 0 503458.1 933837.5 1776554.3 3001932.3 0 1400379.6 748178.6 667401 1914382.4 637425.3 594476.5 610727.6 3111516.6 1442492.6 758495.4 3263590.3 622675.2 1967651.2 0 0 0 0 0 2349112.1 370628.4 1325455.5 334348.5 842650.7 868688.9 1317012.3 504063.3 2774347.2 1279123.7 746060.9 794761.1 2593203.1 584558.1 3492017.6 2106145.6 2170054.5 0 664824.1 1604421 1364629.6 0 0 1430126.3 1256563.7 444856.6 562859.8 0 0 805430.1 556447.1 0 0 716239.9 1439714.7 1542787.7 972064.9 568719.3 595062.4 911493.6 1712265.6 1282550 0 5180813.1 0 863452.5 253.6151_38.9 - - - - - 253.6151 38.9 4 253.9348_30.4 3623402.1 2861598.8 3319009.2 1978357.4 5097975.6 3486997.5 6362188 5311124.4 5614812.3 5599108.3 5204578.8 4315866.1 6638591.2 6208505.3 6809163.3 6157653 4529470.7 5627194.5 4549702.3 5491828.7 6777516.2 4654898.1 6905292.9 4356600.6 5854284.4 1965852.2 2476511 5359989.9 2194918.5 5798100.4 5479744.7 5774703.6 6566115 5678252.3 5876197 5934511.7 6398965.1 5494623 5306353.4 5938519 6505324.4 5773238.3 7241261.2 4988418.1 5205655 4186231.3 5675154.2 4830846.4 3700759.1 4134058.5 1979962.5 1697762.1 0 0 5838622.6 6785497 4988016.7 4969949.2 4777725.9 6705400.3 3579665 6331815.7 4091228 5068583.6 4753677.3 3678416.5 5204582.1 5341385.7 3764164.9 6249091.2 5664664.3 5928401.6 5939414.6 5420067.5 1538842.9 0 6087774.2 3777655.7 5417768.4 4988105.7 5558998.6 2413563.9 4240362.7 6359120.5 5569926.9 5287042.7 7469063.7 5042497.5 6053770.8 5648092.6 5829365 5571651.6 5191427.2 5886051.3 6128097.8 4825660.3 5433141.6 4487846.5 608946.4 0 2536701 1912809.5 1997665.8 4541517.6 2200682 3947591.4 4477487.9 5463068.9 2451858 5442549.5 4094723.1 6232328.6 5902268.5 5870257.1 3536002.6 4080292.1 5752685.2 6037305.8 5635024.6 6664761.3 5918021.5 4567839.5 5776203.3 1365982.2 6088063 5805614.4 4185198.4 5805553.9 6075116.4 5040012.5 5669937.9 5970928.2 5691720.4 5931134.2 5932157.1 5916428.2 5500772.6 0 5779137.5 5950362.4 5572220.2 6094491.9 5686225.7 6206239.2 5730083.2 6637263.8 3155873.2 4343399.2 0 826136.4 984713.5 4701944 6042383.3 5730995.1 4706172.7 6965300.2 6707795.2 5292151.1 6087370.1 3223842.1 6149412.4 5727551.5 6229091.5 6194974.1 5968155.5 4027727.9 6268854.4 5510305.7 5618317 5642568.6 5619961.2 5055964.9 6145307.3 4361127.8 4451283.7 6092868.7 6000263.9 4612663 4390741.4 5083700.1 5470161.5 6173644.1 5346026.3 6145747.4 4629095.4 4823128.7 4078367.1 5933563.5 4344100.4 6569386.8 5571878.3 4984159.1 5573952.5 2857365.2 3679683.6 6095630.1 5278684.3 4785467.9 1010383.9 2219935 2801588.3 1203776.9 6195555.1 6590517 4624449.8 6297893.2 6119582.8 4712452.1 4663254.6 4249579.5 5047394.8 5716717.4 4384833 5264963.8 4266923 4336185.8 5369453.2 6283597.1 5106042.7 5132009.5 5662365.5 5680174.1 2119642.4 2958078.7 6927192 4713437 5608650.4 4580698.7 6096351.4 4220086.2 5755232.4 5779625.6 6525927.5 5785991.9 0 7213913.9 5765257.9 3197801.2 5645671.2 5997001.4 6634290.1 6073097 6299890 3703603.6 5431356.4 2237498.7 5908105.2 253.9348_30.4 - - - - - 253.9348 30.4 4 253.9645_48.1 0 1373777.3 308837.8 353492 580302.9 607858.8 156789.3 77481.2 287415.7 549418.8 0 206992.1 124893.6 0 352240.2 159931.8 322498.9 207614.3 402366.1 217503.8 321749.7 170327.7 279541.1 187329.8 615036.1 330408.3 415915.7 278672.6 248314.4 0 548361.4 0 0 336127.4 765622.5 149081 108375.9 722280.7 298256 303474.7 286931.3 292718 141570 293930.7 700920 193331.1 283074 323468.9 225130.6 419033.4 2460461 397238 0 0 27754.1 670028.1 190348.3 306735.1 0 139295.2 487655.8 0 635262.4 155645.8 489793 143628.2 417703 4760.4 93381.6 301758.8 0 132524 186423.6 944333 349059.2 310863.6 228461.6 291188 713588 93053.8 164870.2 96832.6 671183.1 8062.8 454605.8 405065.3 469091.2 476570.7 219630.5 155187.9 278734.1 768563.4 330109.9 925966.9 0 744168.7 214499.4 2296566.1 229142.4 537425.9 584988.9 317386.5 792273 70738.2 1054881.9 69932.5 321020.9 573561.7 3368.1 356292.1 538063.7 0 607188.8 532997.5 0 979863.1 0 271323.7 649102.2 225823.1 240716.9 232230.7 460288 314661.1 521306.2 219050.5 1159364.1 212552.5 0 258828.3 300167 370777 736427.7 98571.1 124670 206276 135544.1 0 312832.1 54447 41006.9 1279725.6 208906.4 340410.7 170154.8 536987.7 369876.6 914010.6 744327.4 505434.1 403347.9 396048.4 0 208044.2 236115.8 0 0 303254.4 266998.3 271734.4 464119.5 366576.9 180263.8 275534.9 222305.1 296871.7 0 0 0 211621.9 235015 257857.6 417630 294102.3 343293.8 0 0 248984 298994.3 423711.1 0 0 0 221478.4 346781.7 242698.4 305262.4 254103.7 304153.6 272636.2 239507.9 228149.8 0 431364.4 299327.1 399134.3 2418643.6 1770220.5 673784.9 599093.2 945667.4 980072 355109.2 0 284220.8 350752.3 185461.4 160719.6 139985.3 834993.5 191865 274913.6 259904.2 306423.1 130458.6 295438.4 147464.9 606283.6 162275.9 295958.8 184027.6 294839.5 178572.1 213918.3 0 456116.3 202716.5 175117.9 0 434506 609795 253182.1 147375 0 0 298468.1 223626.3 432354 0 205414.9 326546.7 400498.4 2470349 380592.3 466313.8 930872.4 37499.3 253.9645_48.1 C03360 4-Nitrophenyl phosphate M+Cl Unique NA 253.9645 48.1 4 254.0396_35.1 2199381.9 0 0 0 0 3968468.3 0 0 1309791.2 679916.8 1569276 1861441.6 0 1495963.6 1752953.6 718022.7 1706881.5 0 1729865.5 1603800.7 1611797 1775561.3 1846008.2 0 1930022.1 0 0 1499314.7 2032679.6 0 1363816.1 0 2035705.5 1249500.8 2092392 1629608.4 0 0 841367.9 935943.1 1232247.6 735967.3 774964.9 937749.6 840870.9 1580983.1 0 1886506.9 0 0 0 0 0 0 834877.1 1252624 998835.6 2512533.8 2698781.1 1295137 884057.4 3137897 1277329.8 1316719.8 0 868678.2 2051665.6 1030731.1 0 0 1229670.6 0 947568.7 2143114.3 0 0 0 2162813.7 2317328.8 0 1046187.8 0 0 1642690.5 935862 2862988.3 1922121.8 1492274 922023.1 0 1369666.5 1173296.1 2335387.7 2054561.1 0 1106556.4 587729.2 0 0 0 0 0 0 2353401.8 1698778.6 945614.9 0 0 0 1368383.5 2924677.4 1864868.2 1942704.1 2374868.1 986027.5 0 0 1884836.3 0 1101333.1 1153410.9 0 649431.6 0 0 0 0 1662366.8 831517.4 895746.2 1557855.5 1225535.4 2551426.9 1310176 1269416.6 2967039.4 1951020.8 0 0 0 972917.3 1952918.9 2488932 727603.5 832046.5 0 0 0 0 0 0 0 1966722.5 1330763.1 0 1836560.1 994297.2 1469613.3 2259548.5 1246043.1 938790.5 0 881432 0 1415482.9 0 968280.1 1016840.3 2829853.9 947384.3 2527071.6 1326734 746508.6 0 0 1628515.1 969463 2927041 0 1626090.3 1250884.4 1598350.3 850074.9 3376244.2 1197237.7 1110524.5 1071243.4 899312.6 2109283.1 0 1538863.6 2400846.9 2458316.9 1031109.3 1225076.9 1812641 0 0 0 0 0 0 1572377.7 986135 2021772 1504293.6 2490592.1 1299983.4 901761.5 1502447.2 2667664.7 0 1647254.8 986766.9 0 964951.7 0 920021.7 0 2968319.8 832546.7 1808213.2 0 0 1585959.9 1660630.3 1019368.5 0 1127236.1 1872663.5 1027245.5 2974356.1 1165930.4 1556360.5 0 602339.9 1030631.4 2911233.6 1339858.8 1671889.4 1950435.1 2930504.8 700989.8 0 0 0 1293062.2 254.0396_35.1 C15677;C18364;C18419;C19793 Leinamycin;Carprofen;Oxamyl;2-O-2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl-3-phospho-D-glycerate M-2H;M-H2O-H;M+Cl;M-2H Multiple NA;InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N;NA;NA 254.0396 35.1 4;4;4;4 254.086_56.6 2408452.7 467784.4 0 0 1031664.7 0 444121.4 114053.2 133554.1 0 0 105080.2 0 0 140491.2 0 0 1494441.1 0 0 0 287157.9 186046.9 0 0 0 0 0 0 0 90545 348509.9 0 0 122011.6 0 0 0 0 0 126595 0 0 111486.2 0 137329.5 499533.4 0 0 0 503199.5 818779.8 0 0 0 0 245960.6 283224.1 0 0 144768.4 0 0 0 0 0 0 105011.5 0 0 0 0 0 0 0 587885.8 0 0 142400.5 0 0 0 0 0 0 748315.4 289700.7 254142.9 0 0 0 0 0 0 0 0 0 0 0 814980.6 550773.6 313150.8 0 0 140666.9 0 0 0 0 0 168796.7 182486.1 0 0 630495.6 0 0 1455795.7 0 0 0 1717760.7 0 0 0 0 0 0 19844.8 0 0 0 0 408893.1 0 0 0 0 0 0 0 331995.7 633539.8 0 0 0 0 0 411527.1 492191.2 0 0 0 451680.2 0 305977.8 429700.8 0 0 0 130182.2 0 1243452 0 0 0 0 0 0 0 0 17018.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203712 0 0 0 0 0 0 0 33247.1 1960583.2 0 0 490319.9 352603.8 0 0 275323.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114715.2 0 0 0 0 440765.7 0 0 0 0 0 0 0 0 73380.9 476102.2 0 0 0 81837.7 0 0 0 157900.7 0 0 0 0 400128.4 2166756.4 254.086_56.6 C04337 N(omega)-Nitro-L-arginine methyl ester;N(G)-Nitro-L-arginine methyl ester M+Na-2H Unique NA 254.086 56.6 4 254.1461_233.3 0 0 0 0 0 0 0 0 474052.2 0 0 4777.4 0 0 630106.6 0 486741.6 4337217.5 0 7541027.9 13806633 1149248.4 0 0 0 0 0 0 0 0 1948900.2 0 0 1497511.4 0 0 0 0 906909.6 1191741.7 0 0 0 1282858.1 0 0 4133183.6 0 0 0 0 0 0 0 0 0 0 3636873.9 0 0 0 0 0 0 0 0 0 0 0 0 0 4501005.9 0 0 0 0 0 0 0 0 0 2354479.5 0 0 0 0 2999787.5 0 0 0 22034.7 0 0 0 0 0 0 0 0 0 0 877401.6 0 0 11928643.5 0 0 0 0 0 0 0 0 0 0 0 2766282.7 0 0 0 140459.1 0 0 0 0 0 0 0 1621582.2 0 0 4291988.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499383.6 0 0 0 0 0 0 0 2995174.5 0 0 0 0 0 1671163.6 0 2033977.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2361860.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533550.4 1429515.9 0 5462236.3 0 0 0 0 0 0 0 2889759 0 0 0 0 0 0 0 0 4182250.2 0 0 0 0 1395861.2 0 0 0 0 0 0 306522.1 0 254.1461_233.3 C18537;C19101 Dimethametryn;Dipropetryn M-H;M-H Multiple NA;NA 254.1461 233.3 3;3 254.1479_67.4 98468.8 82207.8 0 0 0 0 682200.8 487230.5 473261.3 0 0 366963.5 0 0 175526.8 0 491058.5 199414.5 743819.6 0 780854.7 514129.4 290183.7 0 0 0 0 0 0 0 179749.3 0 0 720701 0 903428 0 0 439190.9 481567.4 0 821977.8 0 287355.3 0 689539.9 0 289571.4 0 0 97890.4 69729.7 0 0 0 0 469543.8 475556.6 746581.6 0 0 0 0 0 0 0 0 0 0 0 0 0 322282.1 172832.4 0 108772.6 0 0 0 0 0 541062.7 0 0 0 0 718286 0 0 0 638275.5 0 0 0 566710.6 0 0 0 0 0 0 236616.7 0 0 722641.7 0 0 0 0 0 0 648435.1 0 0 0 0 756722 0 0 0 231941.3 0 0 0 0 0 0 0 0 0 146451.5 0 658445.7 0 0 0 0 0 0 0 0 0 383369 0 0 0 0 0 368941.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329295.3 0 655102.2 0 0 0 0 0 0 0 0 0 0 0 364915.8 0 190365.5 0 0 0 0 656294.3 0 0 0 0 211404.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786105.7 0 0 0 0 0 0 0 0 0 0 0 744515.5 0 38865 419990.8 0 0 292869.5 0 0 0 609786.5 0 576600 0 196317.6 0 0 0 255537.8 0 0 254.1479_67.4 - - - - - 254.1479 67.4 4 254.2206_233.7 208559051.6 123673645.2 171469184.8 171960397.5 266471647.1 139616469.1 76117546.1 90575678.6 155255148.3 531495391.9 225540711.9 104750383.6 219270483.2 109164029.9 168524225.5 231308847 219720452.7 382529290.3 249419006.7 570117678.1 889245322.2 216179978.1 73985355.6 156516352.7 280718019.9 209332031.7 199299466.9 181523408.1 246460591.8 302796876 289465938.2 143309989.5 474596799.2 351792889.3 109221219 243838142.4 312251806.1 245520727.9 50908956 289006805.8 36098339.1 152522795.6 461612428.8 294142143.5 258750269.3 90778396 395922075.8 81488751.6 179800805.7 173526485.1 132772786.4 132652551.6 251478030.5 232692076.6 107059439.6 193449236.6 547793442.9 424646546.1 134029267.7 246578747.9 243963838.9 298473046.7 130884263.4 109115191.5 183810986.9 443665320.3 43939543.7 121241043.2 309797346.8 526057502.6 268700767.8 511157118.9 96021959.1 360011825.2 230999330.9 230757744.5 61786849.2 94335509.7 291867634.1 471444642.8 224341126.6 201197923.2 247848456.1 105828571.5 154728163.2 24036627.3 225041629.2 44367924.6 239573941 250026040.8 49323597.7 201372922.7 173620191 165091646.7 217957965.1 213979559.8 724492572.9 208690159.9 206439885.6 115212464.4 124225146 185352303.8 184157088.4 90686180.2 759102220.1 230800933.6 283514230.1 211602568 543537788.7 504985193.7 99856524.7 147244635.6 235049913.6 155245299.5 580680216.5 119012193.9 361307345.9 171842172.5 302468806 224705930.8 44789841.3 303711943.6 265313522.2 190777304.5 431096572.9 426076687 160421777.2 170610038.3 209996025.4 217988236.5 70060875.8 547128054.3 342410140.8 241187362.8 136927370.3 144089862 184509335.7 95700262.5 225855927.3 365199085.8 97220761.6 250694922.1 52272298.5 56838169.3 170130069.2 286754666.5 227620393.9 222839993.1 137981099.3 133640061.2 222735510.8 217296338.8 79745327.8 67901462.4 367139802.2 88681091.1 312272066.9 214715573 203681429.6 440437486.9 131261538.9 69505491.8 197424120.3 550410015.9 233549835.6 375106749.9 471584270.6 462492575.2 156290854.2 202209712.7 261104305.7 40679348.4 95817525.8 237626741.8 231600141.4 67004994.2 618327049 155828189.8 496084394.4 164002287.9 257055962.8 105673557.9 162902094.8 347512236.7 383621861.6 171653275.1 146977509 83380354.5 79399525.6 282105858.3 0 129655914.5 260270931.6 457286520.7 403589770.8 87998428.8 314180691.7 189806930.8 118061322.5 116164652.9 189059203.1 201002061.5 300669207.3 356684472.4 104198639.6 136702421.5 379597184.1 103920355.3 71760072 384539099.3 135437593.6 156714853.4 308544547.8 116047254.5 303652464.9 205993002.6 631150827.1 227437730.6 193232814.8 217671355.1 617190288.9 344164958.2 185048853.7 183006268.8 322261236.5 220578862.2 170135270 106968454.9 460874706.5 70480319.3 470247188.9 175143484.5 161701613.4 272706714.4 24524508.1 300324277.5 0 265817926.8 393832193.7 305764836.7 0 413943222 129433584.9 190491677 184091375.3 98769531.2 203230820.6 254.2206_233.7 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M_[-0] Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 254.2206 233.7 2 254.2948_231.5 0 1040197.5 1409520 0 0 1164554.3 0 759757.6 1060027.7 4703419.1 1945079.4 909826.6 0 0 1449422.5 1881093.9 0 0 1954941.9 0 7696813.4 0 697284.5 1406561.7 0 1825403.4 0 0 0 0 2291891.2 1130824.8 0 2588480 0 0 2363153.4 0 520568.8 0 0 1299507.8 0 2558688.9 0 753317.7 3192118.8 710863.4 1479654.3 1412807 1080154.1 819485.1 1869506.1 1689250.1 0 0 4602053 3386160.5 734789.7 1757939.1 1712992.4 0 693062.9 0 0 3409913.5 0 710909.6 2175313.9 4019682.3 0 4035951.5 482983.8 2704124.5 1767703.3 1687760.4 0 347167.7 2145487.8 3635043.9 1509756 1299546.4 1474743.5 0 926260.9 0 1474743.5 0 0 0 52928.6 1429525.7 1118442.7 1060679.1 1446876.9 0 6122454 1398237.3 1266792.1 588027.7 769025.4 1321299 1378521.8 0 6791468.4 1839252.6 2358450.8 1462005.5 4927049 4476964.7 541780 979597.1 1605244.2 1025296.2 5045386.4 665310 2797639.1 0 2361289.8 0 0 2397075.7 1913538.7 1308349.6 3381634.7 0 0 1100770.5 1478620.8 1537364 0 0 2589635.4 0 756885 850750.6 1153065.4 0 1574791.3 2640892.8 473978.8 1649517.8 179854.9 238669.3 931594 1955785.4 1547310 0 0 919563.1 1664948.6 1533866.1 491895.2 339861.6 4680195.3 576582.7 2333104.9 1589276.3 1488520.4 3608785.5 837011.8 399682.1 1331708.6 4602891.2 1365119 4654112 4054596 0 0 1405995.3 1700888.8 95188 0 1701166.1 0 0 0 983162.7 3922229.7 1115619.4 1831942.3 0 1231879.8 0 0 0 882518.9 0 0 2168058 0 767694.2 1931684.2 0 3113020.4 418701.6 0 2357633.4 640118.3 562771.3 0 1193079.9 1678893.5 2231524.5 0 0 2789480.6 0 0 0 251093.5 0 1173652.1 327825.1 0 1314964.2 5545759.8 0 1392414.9 0 0 2741394.7 1334159.9 1309859.2 2626341.2 1578122.9 1109151.5 623771.6 3695376.7 231782 3865295 913221.9 854714.9 1840214.9 0 2313192.7 0 1874330.1 3439406.6 0 0 0 0 0 0 0 1304156.9 254.2948_231.5 - - - - - 254.2948 231.5 4 254.6229_38.3 22358318.3 20322780.5 20988921 21094650.6 26183127 37608315.5 17021143 18360087.1 32118337.5 28929267.3 18346427.1 47763896.8 23738756 18202545.7 30155184.1 25243865.8 37609362.4 30670264.1 89632444.6 18100752 22768924.7 26659850.9 16538209.5 37557831.2 24212340.4 22225846.3 21919222.8 82788824.3 26859878.5 18582492.5 42335278.6 19464959.5 22110033.4 21765144.9 21379917 20780590.5 35910917.1 25295942.4 21523109.7 28619538.7 27068918.6 49311512.2 30002692 16610635.1 28404447.7 41365327.6 25553961.4 17706795.6 22153513.1 20852648 21800120.3 20912357 21939068.5 21102308.7 21610168.1 14529592.2 22804670.5 24081334.6 11413675.3 56279206.4 31301196.4 42074538.5 14177959.6 21929800.5 35277266.4 33838577.9 32036399.7 23713899.5 11705560.8 30315886.8 34014007.2 17977563.2 24219719.5 27690996.8 21071591.8 21200608.2 16671352.6 27038591.2 60815310.5 18324222.2 54017266.6 20481247.5 44626277.6 18602839.5 10761828 29043695.5 9143606.4 36578761.3 61553665.7 21852523.7 38857399.1 52798324.3 29750651.7 27151986 19384798.8 62796972 18397735 20958129.1 19213844.4 20464951.2 22082361.9 20623518.2 21225963.9 23306319.9 20351031.6 19927866.3 33377528.4 20058535.5 28857523.4 44932570 20261033.4 64076355.6 21066614.1 31459853.2 20195759 9382525.9 26108300.1 33675014.1 23128192.4 28129464.1 42186013.8 32413354.6 16856909.3 23285765.4 31246201.5 20412956.2 55915952.8 15058383.4 17018754.1 35017045.8 13427780.4 24474397 30923666.7 74262474.5 12805129.7 23203324.8 34193244.9 22411999.2 25265652.2 26797267.3 35917791.2 11299306.7 37655571.3 22634492.9 46745597.1 28220360.6 39049092.1 40822117.9 30215205.5 21295679.1 29098975.4 14902544.5 38971802.7 49538570 25143946.3 33131015.5 13868486.7 33324114.3 32298906.4 12389815.2 26350893.8 28656749.7 23913038.7 17882906.9 74725683.6 23987497.3 13295062.5 4539628 13883976 14896497.2 19862159.8 24026551.6 25333734 26484815 18925009.8 32314100.2 30944524.2 16178240.7 33028275.7 24837433.7 16281626.6 16996528.1 5272943.7 27827143.7 37073557.2 29934826.1 66039128.7 24839144 32001039.7 33771370.3 27484332.8 27808290.3 43509779 39562745.8 61466713.2 24336287.2 40985982.2 26532751.3 22740476.7 18637514.6 20238858.9 19814621.5 30878046.4 38453489.9 40951357.1 35588071.9 36622185.5 32475634.1 31804280.5 13322856.7 30070801.9 31648598.6 45158875.8 23228313.7 32685687 33249801.6 36597276.5 68322115.6 3963832.5 36709859 31269126.5 33576875.8 21215051.3 19904781.5 41050708.9 37693314.6 16774041.3 32516884.2 6242622.2 20671419.7 64896956.5 18358467.8 8335267.7 4953460.8 7310211.7 28577345.2 39422317.5 38927752.3 13995739 31894457.5 15432532.5 26409971.4 32296602.3 22646711.6 21733103.2 22871162.4 28395935.7 254.6229_38.3 - - - - - 254.6229 38.3 4 254.858_78.8 506471.4 383908.1 182451.6 307812.7 647162.2 923807.3 856017.3 866268.7 917068 848641.1 869426.2 716583.4 672613.9 786895.5 516308.8 850271.1 878079.5 1075920.3 895519.4 940831.5 789708.3 891193.9 790706.7 927016.3 1020594.9 167350.7 287257.9 1541284.9 883749.8 966429.9 845045.7 953972.4 1009348.2 730341.8 977083.7 826462.7 601109.8 973054.5 934549.6 623583.6 381004.3 747655 591941.9 595338.5 210016.3 719447.9 684075.8 666723.3 39020.3 129078.1 539334.7 667614.6 124450.2 35277.4 823106.8 805986.9 747261.9 895204.9 729566 806227.5 1004705.3 905831.7 1047079.6 769464.4 813829.8 982117 854565.2 861298.4 789027.6 920682.3 903951.6 1044768.9 684231.3 702679 59501.5 282852.5 678935.2 513484.6 790137.6 837890.5 556742 649983.5 887343.7 667302.5 717130.2 811510 549898.9 718492.4 882183.6 1158410.2 687386.1 360870.3 1456004.8 664681.4 552542.3 632599.7 970299.4 104926.1 139521.6 918604.4 478020.4 253558.2 214813.3 906083.6 924604.7 749567.9 863909.6 980823.4 980487.2 966408.8 824971 536470.1 915347.1 1095782.3 1048464 533795.7 649311.4 271580.7 964192.2 910158.1 673209.4 1064012.4 914936.7 335290.3 607980.4 444383.8 1357278.3 600299.3 311240.1 900111 891528.8 1033400.9 962114.7 947443 602079.4 624302.5 841087.6 0 601950.7 781066.9 579638.4 783995.5 934765.1 530280.9 26490.2 591874.3 312573.8 345115.4 337669.6 542754.4 506201.8 596834.3 848003.4 817790.6 1347347.6 932780.7 679834.6 363168.3 934609.2 992530.3 450227.7 588545.3 928698.3 978793.2 1135903.7 1218653.7 958509.4 112659.7 936759.6 554867.9 840863.6 363250.7 1013322.4 324046.9 236636 858375 938506.7 852143.4 902273 1038190.3 692798.1 818560.3 610504.9 675102.8 631806.1 118780.8 867550.6 623278.3 510597.4 585596.5 0 119649.9 327789.7 907618.3 861066.6 854856.7 663448.3 494594.1 475459.8 420563 425465.6 902926.8 1062299 701015.1 1094611.1 994433.3 1013256.8 725165.4 576277.2 480597.3 546148.3 355958.7 1042799.4 942017.3 1004022.9 463529.1 808129.2 567095.6 887231.3 855434.9 578618.4 860685.6 274183.5 286364.4 747349.9 350962.8 628550.7 945564.2 735036.5 485920.5 121001 1704545.1 587027.3 600080.8 0 710072.1 754513.5 739994.7 805084.9 934941.5 817409.1 723845 612880.4 377066.2 493030 445525.4 854592.4 254.858_78.8 - - - - - 254.858 78.8 4 254.9057_34 14443624.3 38394451.7 31628998.5 31473301.5 11984559.3 13467172.8 10888935.4 11362517.8 12634066.5 10812571 11552110.5 11188712.7 10279186.7 11199537.9 9477877.2 10386205 13232043.3 11849965.6 10432050.7 11309666.9 10611983.5 11757725.7 12340839.4 11337844.6 13720056.2 31193217.3 31865868.8 21555518.3 12929265.1 14302876.2 13099110.1 12439080.5 13597452.3 10846420.7 6644397 13398745.6 13461045.9 12511393.4 13985844.1 10938110.1 9601042.4 11665715.9 12392650.5 12548350 9396251.2 13502723 12482735.7 14047103.5 35309932.5 36093584 38672775.3 37962500 29629749.3 27159897.1 9383559.4 15689377.5 12221912.7 13355047.2 9509653.5 10557308.6 13647931.1 14871585.1 12794484.7 11246030.2 10051141.3 11937019.3 13631002.7 13254565.6 10159831.3 10756623 10534898.3 18360884.9 9651775.7 7524037.3 28425226.2 31312279.9 9089171.8 10357792.2 12484274.4 12200633.4 11929954.8 8849453.9 9029811.7 12267420.9 12583332.8 12554568.7 12461857.4 12489735.2 9858556.9 20986132.7 9367844.1 11600682.4 25555598.5 12212909.3 12086154.9 12000705.4 14485325.8 33215612.6 35260660.1 37570309.7 41431855.8 34520328.1 33563947.9 14183637.7 14090005.7 11937033.5 11112394.6 16332880.5 14207705.9 13124025.7 10397693 11508427.8 10751226.7 14296081.3 12344217.2 13293146.8 13026499.7 13893696 14375332.6 13985429.9 11967577.3 12949267 13577986.5 36814746.2 12661996.1 13051341.8 7660043.7 11841463.1 11852687.5 12100310.7 13231172.7 15880563.4 16126590 12899581.5 14338242.7 12549252.9 10791816.9 2973020.3 12615835.5 12557747.9 12654410.8 9990938.7 12834085.1 12191716.7 14500390.1 11141258.2 30096578.6 31555255.9 34265362.4 39684650.7 33299820 37066532.3 15117306.3 12264181.9 9863616.7 11315112.5 13469295.5 12447008.4 18724916.9 12511876.5 11261942.6 12370364.4 13700200.1 13490584 11171884 8456821.7 11754005.4 12668370.7 13010813.5 11036788.2 10272199.2 10532005.4 12891560.7 34051790.2 35898296.7 11046661.7 11518834.6 10412678.6 12739385.5 11667470.9 11484416.9 11130982.5 11176709.2 11432489.2 14074312.8 12526093.8 10786878.3 12893227.1 11018107.3 11793396.9 12126967.3 13062935.9 11523639.1 13622227.7 13803459.5 11345829.5 31264569.9 20631634 40499214.9 34179919 31536168.1 30965218.8 11508201.6 11429150.8 11230237.1 10478848.4 10681164.1 10733018.4 12496765.8 11361582.3 13332052.1 11950514.5 18796428.6 12388351.4 12841087.3 10587338.1 11081540.7 9381000.3 14811103 11876576.9 11635066.5 12982639.6 29861420.8 28471846.5 10714064.6 12292247.4 11261718.5 11611853.2 13295304.8 12511372 11011531.3 23642882.6 11748154.6 12647552.3 3331862.5 11630925.6 12349696.1 11525478.1 12693526.3 12662167.7 11941809.7 12344823 10973790.1 34114652.6 34758164.3 43719801.2 11815292.5 254.9057_34 C01874 2-Iodophenol M+Cl Unique NA 254.9057 34 4 254.917_29.4 5346470.7 308469.3 293643 292736.9 4451990.6 5963844.1 4788726.9 4652035.3 5041378.7 5093360.8 5151372.8 3870640.8 4838240.4 5078080 5178100 4303749.8 5557121.8 5497864.8 6635478.9 6961208.7 4501195.5 5942677.6 4168124.8 4968866.7 5677129.7 501807.8 504136.3 3675211.3 8698194.3 5512006.4 5423017.6 5228239.1 3297965.7 3967776.2 3468183.8 4752196.4 3020428.1 5695667.4 3310592 4296690.6 3688460.8 4151029.8 4986644.3 6544433.5 5210657.5 6330995.4 6943882.1 4836302.4 388371.4 467462.8 332553.2 704985.2 624629.8 734732.7 3731933.6 4602719.2 4144785 4665801.5 5794924.5 6594965.3 5864712.8 7207299.5 6451382.9 5187639.2 7284852.6 6351917.4 6316557.7 4973951.8 7011822 8425906.9 5369563.1 4730055.3 4066076.2 5283551.3 601478.4 695629.9 4356676.3 4993514.3 4531723.6 7098454.7 4441447.5 7198071.4 6152469.1 3059332.1 4154628.8 4564966.6 3105990.8 5695351.2 6416904.1 4124092.5 4418662.4 3286992 3505489 3949382.9 4452739.8 4914383 4940564.7 355028.1 624729.5 674861.1 348014.3 280314.4 313734.7 5523491.1 7322201.3 5081483.7 6177800.8 5586713.1 6497477.6 7883659.7 6529596.5 6261428.4 7189568.3 5022834.1 7375034.2 5359783.5 4321402.5 3774629 5423023.3 4161517.5 4341056.1 5629490 3983836.6 313783.6 3901714.6 3411163.2 3077646 4138294.4 3292848.4 6180817 5156761.8 3815690.7 4579398.2 5179258.8 5799720.9 3922470.4 5512834.9 2315100.3 5682407.5 5087742.3 3568700.8 5787596.6 5550997.9 4655758.1 4222704.1 4595278 616730 554560.5 693108.1 656836.2 920583.3 469332.4 1867782.9 3134587.7 3966308.6 2728214.3 3856451.7 3299552.9 2652838.2 6094367.7 4653341.5 4173101.7 3812480.6 4052208.1 3006561.4 6735457.7 4462684 4670845.8 4893497.1 5042319.9 6037722.7 3921251.6 4683575 1239925.7 446253.8 3478723 6372833.4 8126173.4 7086395.6 7528554.1 5843828.3 4718388.7 5857967.1 5015338.6 4885484.2 6065987.7 5641407.7 4999501.8 7783762.9 4770457 5149140.5 5710600.3 4770734.3 6061477.2 5951828.1 5332932.5 1003716.4 1226699.8 985496.5 691544 613561.5 565332.4 4951120.3 6120773.6 5881585.1 5051148.3 5019856.2 7731136 5924109.9 2667841.9 6244119.8 5363345.6 6851356.2 6744808.2 6048061.4 6637960.2 6204354.6 5423595.9 5877021 5268309 5099249.2 6897294.8 719046.6 735404.7 5759786.5 5769681.5 4567578.3 4793109.2 5507478.7 4922861.7 4482250.2 3656722.6 4779535.3 4655126.8 2675003.4 4029244.2 4370055.8 5427503.1 1190673.1 4469631.9 5668445.7 4371269.7 3528998.9 536532.4 667825.2 569405.4 3370331.8 254.917_29.4 C07971 Metrifonate;Trichlorfon M-H Unique NA 254.917 29.4 3 254.9266_27.3 1196731.8 1342358.7 1261515.4 2635411.1 1557190.5 1090353.4 744955.9 585286.6 433800.9 516343.4 430001 341071.8 389148.8 312056.8 316657.1 296080.3 292618.7 285222.5 219565 268024 223667.2 264824.2 258684.7 209269.5 184645.4 1230338.9 2081419.7 758827.3 496116.4 360152.4 329891.6 278800.6 213735 230312.5 607217.9 183911.3 0 159390 238020 165166.7 200257.9 180100.6 182690.2 177532.7 176434.2 178852.2 191010.3 176103.7 563469.8 768205.9 2623117.3 1036262 1453699.7 1626641.3 1103053.6 713271.4 548866.8 407893.2 544253.1 478348.4 284590.5 323306.7 357053.1 301850.4 289673.5 359784.3 259520.3 303490.4 678346 341526.4 295714.1 244548.3 265580.6 290636.1 794992.6 1781625.3 1065237.9 343993.4 321281.9 318132.7 311316.5 290852.3 323801.6 281511.4 241041.8 198932.4 205334.6 223418.2 173210 301900.2 243754 237675.4 298857.9 222783.5 222897.5 189435.7 241524.4 1599030.3 3513773.6 1288240.3 1347197.2 3217649.4 891517.6 872427.7 510121.9 431314.7 1383549.6 424489.4 368024.2 386377.3 291210 254970.7 282632.4 255272.2 297332.4 289475.5 267712.6 220336.9 251583.9 264412.1 221275.8 241936.3 225674.1 1628878 680889.9 305046.2 518612.8 290381.1 276147.5 271761 279067.2 293352 296366.8 276042 267395 282182.6 273597.6 753822.2 301969.4 252850.7 222870.6 233101.8 356189.7 236055.9 233097 247595.5 982648.9 1183968.7 2600388.3 1511022.5 2028535.6 1228669.5 633882.7 466938.7 837370.8 357319.4 577759.9 220447.1 0 277637.7 281146.3 237886.8 234061.9 319604 172683.8 467316.8 273502.6 196395.7 179829.2 230290.4 233586.6 0 323134.8 2614093.2 910553.2 568923.9 325853.2 307736.5 298530.8 308054.7 285728.2 247920.8 0 0 176587.4 0 228457.2 225563.6 232819.3 354953.4 361542.8 0 0 240235.1 217703.7 245528.9 1151010.1 1963302.9 1315061.7 2432433.7 2526938.4 1061438.8 926221.8 0 310405.8 230011.9 251814.2 269980.4 279581.2 311982.6 244087.4 227106.1 373759.4 518007.1 267373.8 320568.2 254104.7 232916 213135.2 215443.2 190294.1 254150.2 1515843.1 1662070.1 643885.1 363403.8 370905.3 243328.1 268688.6 289840.4 313200.8 210414.9 226607.4 247638.3 689306.4 236924.9 207212.3 215293.6 186774.3 202864.7 196733.3 268925.5 0 1582924.3 1368769.1 1691031.8 526348.3 254.9266_27.3 - - - - - 254.9266 27.3 4 254.9608_159.5 1061118.7 743284.3 540321.9 502762.7 0 565420.4 554433 515321.2 533737.7 0 449939.7 415466.9 338176.2 0 493603.4 534961.1 639893.5 379319.3 0 301766.4 565152 0 530809 493253.6 0 501034.6 346169.9 570951.5 475838.1 0 0 578562.6 395975.1 592221.3 576474.5 626547.7 309491.9 429156.6 0 560826 606627.4 638681.1 485265 560829 812526.2 497835.7 582261.1 646482.5 573755.1 667421.3 541599.9 494465.5 0 444572.4 662280 578237 482241.8 578748.8 667950.9 333996.4 541193 456315.1 580165.6 479292.8 532150.8 0 247945.6 427278.9 416928.6 172261.2 394107.7 512438.7 629171.3 690116.2 583621.5 0 590740.1 695041.8 576702.2 489792.3 656401.4 554359.4 522731.3 710414.5 584126.7 570378.9 560760.6 580918.4 336978.8 579274.9 580416.1 813688.2 556504 695088.9 663284.1 747557.6 232513.4 653928 675033.2 377842.2 379721 480423 320428.3 493648.8 675779.8 507170 492248.9 373373.3 562782.9 464111.1 763056.1 556542.8 745260.6 627798.8 340351.8 505283.3 582888.1 432176 364714.3 747014.1 100971.2 723690.9 544129.2 427359.4 562187.3 673730.6 715055 599294.5 623247.1 612754.8 607319.7 772532.1 571567.8 598377.3 480685.2 621266.8 467701.8 816838.3 582371.1 525918.9 558482 623830.6 693212.5 679863.7 494630.4 387715.7 492550.7 419461.1 433635.8 347334.4 305932.7 413872.5 346327.4 645374.6 509222.7 604013.2 298702.7 540324.5 558832.5 507887.5 565834.5 636965.1 539513.7 395369.2 418124.9 772223.8 599680.2 605545.7 504707.4 632666.2 632640.8 525386.3 369962.7 256408.2 337319.5 387203.2 619299.3 460858.6 662029.4 611753.3 427734.2 728361 635333.7 684928.5 703152.4 660963.8 577407.1 651619.3 410879.3 693013.8 806352.2 721234.8 626780.3 644405 724637.5 789926.8 456081.8 606950.1 643938.1 292393.7 411881.8 429531.5 483316.2 465213.6 510460.6 550807.8 494629.9 347590.8 587015.6 976863.2 503034.2 593237.3 380581.8 330510.3 582674.9 643725.5 351235.7 740680.9 319587.9 583356.3 445546.4 603656.4 462401.2 454428.9 532306.3 666513.1 580742.3 531092.7 598310.8 524623.9 569118.4 681272 650642.3 753262.2 506187.5 778088.1 667852.2 660096 763175.4 707173.5 670510.2 705838.5 779667.7 694918.7 677021.2 597709.3 435920.5 254.9608_159.5 C07647;C16559 Phosphoramide mustard;Phosphamide mustard;Isophosphamide mustard M+Cl;M+Cl Multiple InChIKey=RJXQSIKBGKVNRT-UHFFFAOYNA-N;InChIKey=BKCJZNIZRWYHBN-UHFFFAOYNA-N 254.9608 159.5 4;4 254.9817_36 7755621.4 20454405 9278698.7 10492302.2 11888427.6 8689398.5 5897071.7 5036346 12454678.3 11717190.2 7341856.2 8506756.7 7322741.8 14318656.6 13198701.6 8898937.6 7978230.4 10159353.5 15257228.8 13195693.7 15008466 12055522.7 5319210.5 9065190.3 14717820.4 9326088 8856398.6 16316066.9 17631494.7 8494997.6 9908336.5 7339304.8 5961562.9 10377151.7 10714714.9 6155090.6 6745497.9 12299953.3 7640497.7 7276986.3 8109507.8 9153902.9 10546683.2 9839817.1 10065487.1 12737774.2 9830081.1 8342695.3 8260168 8278596.8 22899890.7 24958211.3 6284116.8 8682482.4 9759445.1 11041257.3 6368342 6773869.5 13916161.6 8159585.1 10777517.6 5409295.2 12028155.2 8953206 11731025.1 10130704.5 15246604.6 8776493.4 18557773.9 16177354.2 3186738.1 10986715.9 9610834.9 7837027.8 9308822.5 9597902.9 9363793.8 11919616.6 11567034.2 11967326.8 16107985.9 12735228 14387436.2 9336610.4 8208790 12706294.5 8698130.1 7959074.1 8089714.9 8693969.7 8965825.4 12307685.2 7747504.2 5858580.8 8588328.7 8977977.5 12263435.4 8391047.7 7804502.4 21097214.1 20421448.4 7900697.9 8655777.9 11752967.5 11231119 9484717.3 7470946.1 14978987.1 8303885.4 11300441.6 12741730.6 10170931.7 14039175.9 9228233.5 13533124.3 11182890 10289476.8 8342479 12146789.8 10465839.1 6004006.6 9198393.7 9137084.5 8450665.4 10043411.8 9416151 10418559.9 8992080.8 11500643.8 8022349 7428351.6 13334692.2 8151124.7 8964916.5 7931345.6 13975688.9 6023886.6 0 9655849.5 8663773.6 5664436.5 12504822.3 6260144.2 6934351.4 5736870.8 13618094.5 14751361.1 15945145.7 28809602.4 15858567.3 8950267.6 3426345.3 12851911.3 7504190.3 9084279.9 7906695.8 5104348.1 5341301.3 4290019.8 10408681.8 10306063.8 10611120.6 6662586.9 8598024.6 11073860.4 10986995.4 8999684.2 8840144.4 11928316.9 6779490.7 8754390.3 8316859.2 9645181.2 12197017.1 5926672.3 6059119.4 10045402 18012854.9 15150595.5 14519804.9 16274734.5 9069999.3 9287871 6006217 11260061.7 6058805.8 16872256 8016978.8 16207792.6 12040377.8 8698199.1 6206620.5 12036485.8 14186918.3 18353962.5 11028567.2 13880811.3 11693467.2 19642490.6 21690039.2 6821408 6987987.5 9257913.1 13881633.1 10526138.9 8150151.1 16983384.8 9655067.4 11179109.2 11955408.9 12632210.4 13604042.9 13308054.7 17398486.7 13840168.8 10327875.7 10341487.5 11518721.8 9505819.6 10679264.9 5466662.2 18763647.2 8181960.2 8996650 16638740.8 8980811.7 15323568.9 13700751.6 7940136.8 8270344.5 11569581.5 7559976.9 8181721 5988878.2 0 5792443.1 7969242.8 6454704.1 10866127.4 6171098.4 11440081.1 11924703.8 3789370.4 5720317.2 6047655.1 14472990.4 6757460 254.9817_36 C02812 Ascorbate 2-sulfate M-H Unique NA 254.9817 36 3 254.9888_79 1741764.2 7355857.8 9868406.5 9810800.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10024776.2 10635886.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9219218.3 9259730.4 7244326 5440335.7 10029421.2 7581930.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8370875.6 9000623.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9858158.5 10551226.6 6874171.6 7686242.2 9603671.5 9739703.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10283778.8 0 0 0 0 0 0 0 0 0 0 0 0 0 2969091 0 0 0 0 0 0 0 0 10611616 11249700 8919917.5 6111084.9 10477504.3 9740456.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11389000.2 11116606.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11482282.5 6372100.2 6084702.1 5089144.7 10358616.3 10630082.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9945317 9839820.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11646914.5 11764891.1 5483219.4 0 254.9888_79 C16186 L-Ascorbate 6-phosphate M-H Unique NA 254.9888 79 3 254.9945_24.7 6866356.5 2913588.1 3343521 4449429 6619766.4 5060648.8 7638319.3 5394401.4 0 3513517.3 3075657.1 2502930.2 7923566.5 14448551.8 1693055.7 2118748.8 4766007 8492348.9 2010256.4 2576361.1 2761933.7 7668314.3 7600838.1 14386497.4 13812862.8 4428587.1 4334991.2 1072553.4 8544710.6 2399285.4 5389960 5213991.9 5400575.5 2766389.1 24634451.3 5471479.7 13430975.6 13230933.6 17350328.3 10904237.2 0 2143560.6 1472305 2390537.9 4049525.1 6726808.3 2707504.1 16517501.2 3547384.2 4119253.1 2664806.2 3378488.6 4997747.2 4805181.7 9725599.1 1489700.2 0 0 4095092.5 8851967.3 7033165.3 5220770.4 1493463.2 11865650 9011845.4 0 0 0 3923251.9 10861583.4 3288953.7 19613737.1 3952353.2 420250.1 5405190.8 5896666.5 16048860.3 6098066 4156909.4 1973830.9 0 1555590.8 5404949.2 6947068.5 0 0 0 3797830.5 12411297.9 9895791 11745247 0 7410340.4 2013202 7174265.1 2886006.6 0 4188458.4 5085190.6 3704733.2 4337803.7 4800405.7 5045907.7 18109527.1 4927501.3 4267148.7 12993517.3 9371291.1 4489137 6577102.6 2920944.8 0 2838396.5 1993241.2 2867863.2 14207515.6 25101967.3 5041596.9 10591022 6247133.1 3165397.4 6121679.2 3136632.8 4928099.1 10758794.2 2849216.9 4777552.9 3123785.8 2103612.5 4913092.5 3036341.1 2390398.4 3207667.2 0 2796923.3 0 12168131.8 2725734.6 6244396.9 4289671.5 9590714.9 15502001.8 7113881.3 2702031.3 12052449 2669198.6 4695843.5 4439247.5 2621886.8 2721944.7 3022527.4 3431038.2 0 15257457.1 3872398 3099278.1 0 0 0 9078037.7 1804831.4 5457370.3 7494814.9 7060930.9 25740731.1 12374161.9 2459452.9 13320262.4 13383865.7 2402677.2 6894702.9 10261061.2 2215046.4 3297590.5 2975020.4 10732409.8 1799995.4 7701375.2 4521803.8 3807414.4 13949139.1 7385471.7 12505103.4 9167454.3 1931125.7 2981454.1 0 11858647.1 4016294.5 3176169.2 5140562.3 2113741.6 0 2358872.4 0 3286615.3 3186832 2457318.3 2809611.1 1871731.6 2266340.3 2601838.3 0 579403.3 13631130.7 0 10985795.2 6318735.3 1938616 2470905.8 22546793.9 20473085.7 8187578.9 0 13438605.3 3009419.3 2011011.7 10914550.2 9724607.8 13504845.1 3802700.5 11756455.5 2617359.3 2373713.9 0 4159313.8 2698945.8 13153239.7 5490424.4 4247285.9 10908269.3 7640237.8 11156689 5668418.9 1635262 2943301 8219676.4 4842052 3316366.4 5718454 5574636.7 3222220.4 2999561.4 2590610.5 2488187.5 2533195.7 5425529.5 254.9945_24.7 C11585 4-Methylumbelliferone sulfate;4-Methylumbelliferyl sulfate M-H Unique NA 254.9945 24.7 3 255.0018_23.5 3505455.6 1089516.3 2370329.1 3554315.3 2269856 5903322.6 3159140.2 5628654.7 4488107.4 4224148.9 8575842.9 4562576.1 3969883.1 3645405.2 3797855.5 2739323.5 2814678.1 4385433.8 3274933.6 2131478.4 3430769.5 3962534.2 2445264.9 3121053.4 2822624.7 1296542.2 1199505.5 2531494.6 3456595.9 6938102.7 3688569.5 7223039.7 2924374.9 2061761.5 7820510.2 6014909.8 2916925.6 4200933.7 4953294.4 6045381.7 1921908.4 3888197.4 2257376.6 4089556.5 2760874.1 3160716.9 3957281.2 3129301 1670597.1 2985284.9 1643822.5 1053958.6 1975180.8 1727148.8 6521722.4 8248346.9 3554833.3 4374762.9 3429235.2 4237779.8 7182851.9 4973929.6 4945866.1 5073362.7 7318260.1 4266045.7 3592375.6 2962279.2 3528590.3 3326655.4 3744511.9 3017736.2 2950919.3 1535489.6 2158606 2081301.8 2978277.1 3375435.7 2978284.4 2395213.9 2595282.3 2186480.8 5266074.6 2670278.5 4538848 2365111.7 4245475.7 2497752.7 5059571.5 2018262.2 2496058.6 3606715.9 2471994.7 4006736.5 4074072.5 5171766.7 2275497.7 7267162.8 2146487.9 972855.1 1195399.5 2301883.4 1515215.7 2793079.3 2650988.9 2908215.2 7348174.1 2774664.3 1758882.4 3575592.6 4532881 5164356.6 4845688.3 3044481.8 5335947 2890123.8 3784137.1 2917314.8 3186129.3 2540647.3 3813553.3 3819181.6 4087918.8 1873531.9 4827956.4 3708876.1 7513544 3422628.7 2092115.1 3167523.4 2776763 3790741.7 6111042.3 7543901.8 2495957.4 4736941 6295500.5 1886961.8 1910830.1 3023955.9 4239850.8 3046133.6 2849377.5 2405478.1 6054561 4192700.5 1629424.9 5901400.9 841682.5 1965192.2 2560378.2 2091223.2 4788591.5 2597474.3 3535069.3 4021157 2970142.9 2707606.1 2752968.5 3523664.5 3071047.2 8237854.8 2262548.5 2493696.3 4607505 7395492.4 1054848.6 2120711.4 6854463.9 2164734.3 2882444.3 3492026.2 4457561.9 2864973.4 2737874.7 1904771.1 7261258.9 3747362.7 4442283.4 3570209.8 3480936.3 3615071.6 2153928.5 2462791.8 2938483.8 3923206.2 9162581.7 3391871.6 4392886.3 3907947.4 3804670.7 4994570.2 5250531 4420410.9 4837925.2 2478718 2781877.2 1129573.4 2576980.1 2883724.1 2408352.1 2390747.7 3521067.4 2888634.3 3712986.2 3161418.2 2856743.4 3621305.2 3381845 6902075.7 2596658.6 4706153.8 3197490.2 4560010.4 3197447 3105018.5 4075216.1 3745969.5 2576820.1 3729177.7 4856793.3 3355054.1 2486071.9 2500202.3 2909627.6 5009833.7 4238805.3 3265760.5 4353983.5 3196559.4 3163489.4 2911784.1 2535953.3 2868761 0 2789006.9 2916143.8 5353320.8 13917472.2 3099497.9 3444827.3 3815467.8 3147594.8 3125700.6 3569680.8 3375875 2597921.1 255.0018_23.5 - - - - - 255.0018 23.5 4 255.0599_43.6 0 14960967.7 15762821.6 15075693.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17669446.5 17435017.8 1118054.7 0 0 0 0 0 0 0 1599047 0 0 0 0 0 0 0 0 0 0 0 0 14306098.9 13724489.8 15443629.1 18316028.7 16880308.7 15205329.8 4383172.9 4274350.8 0 0 0 0 0 0 0 0 0 0 0 0 5032944.4 0 4463786.7 0 0 0 16091025.9 16408604.2 4354307.5 0 0 0 5937900.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15142281.4 16985845.2 16172330.9 17965164.1 13340627.8 14207661.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13931350.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12957102.9 13775715 15914771.4 15464657.8 14235188 6540220.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14936478.7 11501406.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11005888.8 10233309 17124165.3 16365290.7 14634748.2 15049061.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15837633.7 15453152.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11590272.6 12154976.1 14911011.4 0 255.0599_43.6 C08734 Ammelide;24-Dihydroxy-6-amino-135-triazine 2M-H Unique NA 255.0599 43.6 4 255.0662_290.7 4416678.1 3171955.7 3244066.5 2911975.9 2253131 2549504.9 1479284 4147421.6 1222856.6 3625103.1 358209.8 1356760.5 1186435.3 3742731.4 4287916.7 2191696.3 3641306.5 1746325.3 3410421.5 5034113.8 2717226.9 2646566.7 1737979.7 1459394.2 3423337.4 1382211.2 3574497.5 2743615.3 1443328.8 1746734.3 1832520.1 1747079.7 1792406.4 2524932.8 1831067.2 2823031.5 1496747.6 3989421.7 2504346.4 549608.1 1897570.4 3228705.6 1269956.9 930926.3 311094.3 2469804.3 2862705.9 2739101.2 898299.7 1936174 1057439.7 1576229.6 3567551.1 1128175.4 4558960.1 1627121.1 2020223.7 544123.9 3494472.8 3088383.1 1270931.1 2239855.9 1614592.9 1560020.3 1651690.8 2667838.7 1700756 1437009.5 3037350.3 1349783.8 4036008.4 1234170.8 1675737.4 4469950.3 4089280.4 3371708.2 2001758.2 3439996.5 6144450.8 2222638.1 1256568.1 1564182.7 2608724 1205467.7 1445469.1 2528198.4 2868859.5 2588252.4 1862613.1 2914245.3 1967366.8 1457220.6 1875401.8 2264673.5 1783323.8 2413460.8 1626646.3 2557913.2 2714020.1 1158506 2122788.1 3374892.5 3305287.6 2471696 1833618.8 1811832.2 2063701.6 1945321.2 1760067.5 3076573 1854471.9 1746572.5 2494655 1912782.3 1972701.3 2205457.6 1698632.2 1787955 1871327.2 2201097.9 2169951.6 1837056 1821942.2 1697491.4 1738201.5 1711816.2 1917438.5 1935425.9 2167087.2 1855062.1 1940978.1 1786056.6 1879643.5 1758467.9 1862179.3 1847508 3216509.2 6597105 2058172.8 3391007.2 3002995.1 1782002.6 2126060.5 1954230.3 2121744.5 2453346.4 1572315 1982334.3 1624398.2 2684082.4 4000736.9 5495211 1999063.2 1962842.3 2485645.3 1968526 1898296.9 2784409.5 4470320.7 2237097.5 3585353 1593084.4 2113073.3 1916782.7 1750488.7 1319686.9 2092204.5 1387923 704689.2 2195912.8 3547733.5 2005905.2 3741166.3 2087389.1 1762715.8 1735051.1 1441638.1 4204260 1145536.9 3280995 1909777.1 1989672.8 1835882.9 1080749.8 1367031.2 983716.2 2752389.8 3443052.8 1251032.5 1313134 2374689.4 3662202.2 734928.4 2426193.7 699788.7 2241496.8 3195992.6 4320578.3 1842484.2 1829634.6 1338571.7 4303868 2336175.8 1767987.6 1738361.3 2664770.3 4364063.2 1733569.3 2666395.7 1926552 2546678.1 3271978.5 3468279.7 1642465.8 1170846.2 1844185.5 2709325.8 1654140.2 2885107.7 2842896.9 2238885.8 1771261.9 2604271.3 4133164.2 1348079.3 1469120.2 2632937.7 2808238.5 1627626.8 1097963.4 1145577.4 1270863.4 1478258.3 897715.8 6667770 3081405.2 1778491.3 1361599.5 1366789.4 2097631.2 1578298.8 1180464.7 1808290 3837942.5 3279830.3 1609543.2 3549058.1 255.0662_290.7 C04271;C08650;C09762;C09827;C10262;C15609;C16404;C16760;C18256 39-Dihydroxypterocarpan;(6aR11aR)-39-Dihydroxypterocarpan;Isoliquiritigenin;Liquiritigenin;74-Dihydroxyflavanone;Pinocembrin;57-Dihydroxyflavanone;Hydrangenol;35-Dihydroxyflavanone;Pinocembrin chalcone;Aloe emodin anthrone;cis-34-Phenanthrenedihydrodiol-4-carboxylate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA 255.0662 290.7 3;3;3;3;3;3;3;3;3 255.0876_39.5 3611603.6 2061128.9 2144951.6 2395740 0 2086121.2 478212.5 1083902.4 1571530.9 0 3954031.2 1501818 1743355.6 2177796.1 3740846.6 1047134.7 1510594.5 1420620.7 0 1880059.3 1929258.1 5652072 914446 1399193 970683.7 2689143.5 3421965.1 0 7793002.1 3386317.8 0 1178000.1 576672.5 1348329.2 2397888.8 1068113.4 1434291.9 788113.4 15727380.3 2439825.6 616073.5 981967.9 3184920.2 1028390 1909239.7 2539719.5 1706620.5 13289081.6 2530488.2 2599110.9 2231916.7 1968421.8 5332509.6 1685511.4 3316864.4 4191994.8 411263.7 10707.8 3612007.7 0 403930.3 1459949.6 3772873.2 6009200.2 273572.4 1445966.1 3991083.9 1252467.3 4501917.8 3353776.4 0 11828251.9 4203958.2 2666168.4 2171927.8 2199090.5 343416.4 4604886.6 0 8655590.3 746584.1 9841335.3 8726287.2 2839257.5 0 2794753.6 0 5889689.1 0 2220109.6 0 0 0 2174511.5 1310771.6 0 1108711.7 2788739.1 1830763.2 454642.4 1505219.2 3868289.1 2310292.4 2516422.4 1912913.4 149296.1 7711780.6 1110403.7 438367.4 0 3314760.5 0 4326671.1 2233180.1 1557063.3 1258872.2 2813103.1 2096874.1 1563011.1 305884.5 477444 2226985.3 1119719.9 2102950.5 1842809.4 4202295.2 1715784.2 852215.4 506123.5 877982.9 658562 0 8323596.9 1355081.7 834531.9 16354758.7 6294877.3 1737619.7 839158.5 556385.9 1458832.2 863103.4 931401.4 5709366.6 5121491.8 6389207.6 4836134.6 2800573.4 1889891.7 2176541.7 6378137.2 2978507.5 4211310.6 2977174.2 1979664.7 2716670.9 358489.9 343727.8 620071 1227797.8 1502556.3 823326.4 691302.9 1136082.4 5995868.1 1222609.8 757468.6 336924.5 3166888.1 681762.7 996484.5 13121025.6 571104.3 3117283.3 2417782.6 1394719.5 0 998775 2808795.9 3977364.9 4261512.4 1784070.6 731517 0 321764.6 2384527.1 0 14001558.9 2993994.5 763209 589878.4 2618805 3625940.1 0 1558211.9 2331026.5 4674942.5 4143133.4 1919225.4 1695160.6 2663378.2 2401183.2 5507905.9 421464.7 3986389 4209279.9 361071.6 2080461.9 2891827.1 1955650.5 1464076.4 7910.2 8733933.2 796226.4 0 3222028.9 1800529.8 880957.7 10827093.3 3483177.2 3089739.1 426187.8 2200065.1 3677968.5 260604.2 0 1314071.5 998066.6 456081.9 3518488.8 0 3209355.7 8176564.8 369927.9 1391985.5 2873570.1 3726871 628092 1228845.9 556019 1047167.2 18856.6 1796187.8 2592383 2581289 1814953.9 13395159.8 255.0876_39.5 C02578;C03097;C11611;C20290 Phenylgalactoside;Aryl beta-D-glucoside;Phenyl beta-D-glucopyranoside;Phenylglucoside;N-Acetoxy-IQ M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 255.0876 39.5 3;3;3;3 255.1138_75.9 228760.6 89950 0 0 0 0 1000429.6 0 789190 0 0 1106001.7 177274.7 1401338.6 2917244.3 0 223094.8 670554.2 0 0 0 0 485781.5 0 346105.7 11843.3 269892.6 0 617669 0 454755.6 53049.5 1061882.8 0 2502147.4 0 0 375561.5 509494.3 312271.5 255121.8 1024616.7 2489187.1 0 117895.5 114147.8 0 248819.7 0 0 61214.1 0 0 0 339180.8 376383 427325.4 494828.6 892304 18912.6 321919 0 345110.6 364091.3 331388.7 1595063.2 1448126.3 649508.3 715857.8 217616.3 0 2745098.4 762245.1 399390.7 0 483244.4 408147.9 765530.6 1239557.6 0 1556173.7 0 0 6759.1 1054318.7 935929.9 1003299.5 64771.3 0 452049.5 319728.3 0 657908.3 550477.6 0 0 0 0 0 128750.5 214989.4 0 0 200411.9 0 47837.1 2252833.7 412005.2 77485.2 0 2131392.4 0 1615534.2 129547.1 0 375025.2 900564.7 531365.9 271288.6 72269.2 1778880.9 1126819.3 69596 0 0 107940.2 119706 72517.3 0 0 282023.1 1347642.4 491424.6 59412.8 120030 1819688.4 2091657.1 0 83357.3 20513.4 293624.6 527385.1 3198245.1 238238.8 868533.6 0 0 0 385187.8 0 0 78513 725898.8 1011101.7 675290.7 271123.7 162805.2 326418.5 2461315.2 257137.3 373127.9 291583.3 0 194475.3 1137887.8 1592454.5 168661.1 152564.2 0 0 0 200355.6 531178.6 0 0 4218878.2 0 217891.9 1025555.2 291912.4 193993.6 866217.6 0 1347847.1 273764.6 0 0 202967.4 408099.1 262146.9 229934.9 0 315122.5 0 262879 227340.2 1550542 0 270521.5 126308.2 1042231.1 0 562977.9 0 675918.4 1171866.8 133036 148038.8 1183556.9 0 0 0 873443.9 1256691.3 0 330789.8 381701.8 698187.6 82933.2 897560.9 3022955.7 200628.4 0 0 0 136960.5 1208278.3 34838.3 107778 741170.9 1186148.2 2132642.2 28833.5 474479.6 0 175125.4 578586.4 138251.2 0 0 169480.4 1004007 0 0 0 383648 287603.5 255.1138_75.9 C18774;C20520 Ancymidol;Albonoursin;(3Z6Z)-3-Benzylidene-6-(2-methylpropylidene)piperazine-25-dione M-H;M-H Multiple NA;NA 255.1138 75.9 3;3 255.1231_49.4 6184763.7 5867886.6 5532180.8 6130325.9 7838491.8 11937671.1 5583748.8 5872759.7 10026192.8 11385784.5 6920644.3 13606355.1 7054415.5 5284321.6 8673219 7581480.6 10484217.1 9640251.8 25781483 6137795.7 8333715.2 8938199.2 5201311.3 10856486 7845114.4 6420344.7 5487049.9 26738915.9 7196908.1 6313494.4 12307235.1 6273475.4 7121435.1 6925266.5 6903282.2 6306438.9 10360521.9 7939287 6645768 8863665.6 7825176 14332954.3 10238184 5358795.4 9470562.8 12540911.1 7622433.2 5718089.6 6466979.2 6481706.8 6455723.5 6107929 5340788.4 6829931.8 8065271.6 4795240.3 7590955.8 7665227.1 3754963.9 16787489.7 10110766.1 13102939.2 4079841.9 8537337.2 10650399.4 10854834.8 8828492.9 7132954.2 4107665.2 10879448.9 10770622.8 5851358.7 8160145.3 9560697.5 4499421.7 2015701 5330199.5 9783367.5 17261010.3 5895886.7 15502765.6 6594478.6 13746369.8 5542748.7 3865862 8339693.5 3335809 10441236.6 18811132.7 8060108.4 11605430.7 15852044 8755170.8 8343898.5 6039426.2 18206283.2 7899388 4441836.4 5054162.6 6218365.3 5993941.6 2465338.4 5933707.9 7278101.9 7362002.6 6690101.8 10655686.8 5935458.7 9334085.3 14684222.2 7211037 20365539.6 6688556.7 9162493.4 7964059 4240724.5 9956727.4 10511938 7337048.5 9714305.9 12837214 12606678.3 5392890.6 6401780.3 9486927.2 7329213.1 9189138.7 4899577.5 6111778.8 8752540.5 4116518.9 8895512.6 10455097.5 22651865.5 4062303.4 7367220.3 9411913.5 3692936.3 7976785.6 9117630.5 10352948.7 5244680.3 10790959.6 6753150 14393223.8 12720682.4 9306522.7 11094969.1 9199383.6 3764304.1 8668720.6 4494227.4 11558901.2 14934025 8341567.3 10467971.3 4614193.6 10034639.4 9508528.4 4370521.3 5955653.3 8376914.9 5630476.9 6275121.2 25240330.2 9195343.8 5191617.6 1959856.7 6225937.6 4203352.3 6426927.6 8208034.7 7664761.4 7483037.4 5029939 9990344.7 10419324.5 5132174.5 12182389.9 7455883.1 5057536.9 5799963.4 2872293.9 10475096.8 11723402 10041148.2 13135287.4 7882733.5 9967226.1 6589307.6 7931404.5 8959292.2 13676193.7 12510960.6 19012646 7909112.6 11622939 8692315.5 6160003.6 5308637.9 5114638.2 5007715.9 6462331.7 8546305.5 12691931.5 12365115.4 11250194.2 10121146.1 11200265.9 4027844.6 10454470.5 10353288.6 15866000.6 8369177.6 10811054.7 9914204.3 14235444.9 13734143.2 2752711.7 12080301.6 9816494.9 11386613.6 3400887.5 5949058.8 13762978.3 3569583.5 3625908.8 9899120 3560417 6917281.8 20158372.5 6158697.3 3404167.6 2740772.7 2597554 9455521.6 12005884.7 13657920.2 6291105.2 10115372.4 4743372.6 9139462.5 10574618.5 6156472.3 6529146.8 7077963.8 8541554.8 255.1231_49.4 C20021 Decarbamoylsaxitoxin M-H Unique NA 255.1231 49.4 3 255.1584_255.7 40032436.7 29478913.9 34937368.2 37528074 34206428 31236625.1 16043901.1 32752884.3 36541052.5 93611669.5 50250645.5 30606605.8 26252545.1 17404758.6 29987146.1 37757976.2 39513873.8 47808605.5 62310459.5 67126008.4 94012114.1 39123444.4 14927934.3 31247233.7 52324143.6 42203971.1 42104535.3 47228616.6 45819533.4 52323918.2 53296051.4 46413467.6 64420752 62179066.4 22968677.2 43588256.5 51424631.7 49192216 18030490 58018908.5 6372556.1 48714809.5 70137973.8 45645101.8 59032703.9 19170653.6 54422262.4 27070307.7 39813340.2 48759730 29713664.9 26742178.5 63661490.3 71025394.9 39749510.7 37097702.5 71900319.1 61290663.8 42649463.4 46432792.3 44066925.4 58556520 42121069.4 33110185.9 41196032.8 98071867 14251044 24631467 60976931.8 62794427.1 54350996.6 57692796.9 24088334.6 36698697.2 49062397.9 44382121 16020849.1 26878167.8 63927903.7 59272649.3 34752169 35817472.7 47834820.7 31837490 26079986.5 12326839.3 31727795 22366363.6 38285213.8 39398896.3 13104324 30703914 31678653.3 25978484.2 46737499.1 56705359.1 72222273.3 41759089.8 42114582.3 26695235.1 27186752.8 38173010.7 39234093.7 20898013.1 79835257.4 39253594.6 59961165.7 43477572.5 76031159.2 63937599.7 28564862.5 45669706.7 59327017.3 37617391.2 83686541.9 23390316.2 57072252.5 45756488.7 51908588.2 51292945.7 10614767.7 60555600.4 43263933.4 41336511.7 51350696.2 66405776.9 36471310.1 30069995.8 40714196.1 33999181.9 22067639.7 64044136.5 52252763.4 56013595.3 32476874.9 29445652.8 35227930.1 17336769.7 40127323 59785495.1 23546544.6 43236280.8 13239350.9 13821816.8 38395711.4 58326069.1 57065484.3 54424940.3 33805832.4 25545738.7 48301184.8 45534353.5 28950196.6 30043205.1 44719748.5 25442717.5 43565243.4 38100023.5 34364737.6 49266609.1 31432123.3 30017120.4 37122019.2 64928033.8 47427585.5 47148266.7 59215212.1 51493003.2 37896535.7 32669488.7 40077857.1 16061882.8 31136044.5 44427997.7 44849127.5 23649572.1 71790164.7 27901709.6 82534304.6 36477658 44179675.4 30455538.4 29978340.9 70913427.6 62976745.4 40234258.1 40913796.7 28324360.7 34500511.2 56952597.6 4233209.3 32987411.5 54798002.5 69838160.8 101342725.4 24368141.8 58550775.9 38001865.2 24724165.3 28664443.3 35788938.3 36839416.1 57653709.8 46187251.3 23679642.4 40226495.3 47504007.5 24747610.2 17129609.1 37498315.8 33264308.8 43365818.1 49224605.6 24967710.6 61049007.5 39650817.6 96171058.9 50842831.8 42079670.4 65654792 73332546 47019169.4 50843942.4 42798002.7 60530327.8 60171983.2 31114894.5 28012958.5 58600934.8 34754739.7 75727574.4 56277924.1 32734088.6 43064699.4 9664685.1 40944963.3 5905791.3 61028469.4 41320732.4 41023778.7 8334717.4 51179885 26577614.6 40545510.6 39335911.6 33564504.6 33556014.2 255.1584_255.7 - - - - - 255.1584 255.7 4 255.1602_60.2 1746158.3 1632629.6 1498234.1 1517169.5 940626.6 3151108.7 2412351.2 1563369.8 2588913.2 3943358.2 2265300.2 1786207.6 877879.6 992036.8 1493687.8 1100061.2 931275.6 1330856.8 3569418.8 1356015.1 3772510.8 2242527.7 1983063.4 1232012.7 1946342.4 1643427.6 1613031.8 2987607.7 2653604.3 2260462.8 1269061.7 1831999.5 1767170.7 3619851 1021122.6 1663495.1 990329 1926980.2 1996201.1 1115404.1 1301820.9 1683595.3 1544823.4 1007020.3 3744125.2 3276816.4 1222913.4 1708952.3 1369627.6 1357294.7 1545770.7 1802734.3 2033689.5 1972239.1 1681796.4 1015019.4 1015284.3 958596.5 1566168.7 2750464.4 1154003.6 2295926.5 1089604 1751374.8 1179664.3 2652259.7 2202513.2 1075596.1 2089370.9 2153415.3 1560645.1 1568404.8 2778857 2285075.9 1822807.4 1956840.1 1365411.6 3214324.3 4457958 1109627.4 2347288.5 2228075.9 1924530.9 1953196.3 2786737.8 1632832.8 2598313.3 1180239 3224414.5 956613.7 966219.5 1697804.1 796885.4 1546897.5 2157379.9 4415787.7 3452159.9 1201770 1140521.3 1129610.7 1671366.2 1349163 1475803.5 1990515.3 2535666.6 2094635.7 2122741.2 1188459.5 2212604.1 1785650.1 1956877.1 4950267.7 2136313.3 1262061.7 3726126.7 1568974.6 1966965.9 1416574.3 1301117.8 2707883.4 1295006.4 1424087.3 1290670.8 1577856.4 1788061.6 1838004.6 1241405.2 1310213.6 1781605.9 1207026.7 951803.6 2491070.7 1438330.2 4479609.6 1047855.5 1697957.8 1595194.8 967626.1 2810581.3 1869983.6 1804563.1 1853711.5 1478216.6 0 2121989.3 2593516.8 0 2845867.9 2616420.2 0 0 0 1424116.7 0 3185563.9 0 1432841.1 0 0 1347939.5 1531198 0 0 0 1489178.4 2204662.1 0 0 4529228.7 1635141.7 0 0 0 0 0 1182760.9 0 0 1959233.8 2134673.7 0 0 0 992676.5 0 0 2702991.6 1587083 1682012.7 0 1491023.7 0 1814261.4 0 0 0 0 0 1343647.8 0 1859400.4 1686608.8 0 0 2070257.9 1512611.5 0 0 3308384.4 2725121.1 2120176.7 2215920.5 2630757.3 1786676.6 1898667 1704882.1 5701335 2114375.6 1547495.7 1962522.7 1667292.1 1602982.8 1556076 1650981.8 4360803.1 2017977.9 2009688.6 1887952.8 1043459.5 1679052.7 2219916 1535247.7 1273753.6 1143817.4 1201149 1436017.4 1356395.8 1430172.9 2775236.9 1505820.5 1024406.4 1565580.4 1178339.9 1498063.4 1188548.9 1214602.8 1652334.3 255.1602_60.2 - - - - - 255.1602 60.2 4 255.184_256.2 0 0 0 0 0 0 0 0 1268727.8 0 0 813517.2 0 510529.6 853156.4 0 1066147 0 0 0 2780978.8 0 0 0 0 0 0 0 0 0 0 0 2206489.3 2305611.9 0 0 0 1422817.4 517751.9 0 0 1285667.6 2068788.6 0 0 0 952652.8 0 0 834915.6 0 0 0 793853.7 0 0 0 2009986.9 786426.5 0 0 0 0 0 0 996097.3 0 0 1350606.7 0 0 1820180.8 0 1033470.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698587.7 0 2795646.7 0 0 742581.5 0 0 0 0 0 0 0 1512294.9 0 0 0 825454.5 0 0 0 0 0 0 0 1746839.4 1171135.6 0 0 0 0 0 1382688.7 0 0 0 0 0 0 0 0 0 0 734279.4 0 0 1017555.7 0 0 0 0 0 0 0 0 0 0 0 1672393.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786305.1 747794.5 0 0 0 0 0 0 0 0 1041372.3 0 0 0 0 0 0 0 0 0 3351903.2 0 0 0 0 1687453.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.184_256.2 C02837;C05328;C07532;C09889;C09895;C10783;C17418;C19809;C20278 L-Lysine 16-lactam;L-2-Aminohexano-6-lactam;L-alpha-Aminocaprolactam;(S)-2-Aminohexano-6-lactam;D-2-Aminohexano-6-lactam;(R)-2-Aminohexano-6-lactam;Ropivacaine;alpha-Obscurine;Sauroxine;(-)-Sparteine;Sparteine;Genisteine;Genisteine-alkaloid;alpha-Isosparteine;(S)-Piperidine-2-carboxamide;(2R3R)-3-Methylornithinyl-N6-lysine 2M-H;2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;2M-H;M-H2O-H Multiple NA;NA;InChIKey=ZKMNUMMKYBVTFN-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 255.184 256.2 4;4;4;4;4;4;4;4;4 255.1966_140.8 0 0 0 0 0 0 454685.3 839498.3 527894 0 976204.3 566648.5 0 149150.9 200003.6 297569.7 241858 589251.1 0 0 507170.7 0 0 177688.9 0 0 0 0 345724.5 808358.8 0 0 793493.6 199223.7 348734.3 0 208350.8 291284.9 669293.2 595416.4 383988.9 447740.7 1199550.7 0 625942.8 808808.2 524463.2 0 0 671436.3 0 454406.5 0 418497.6 621841.6 411887.1 0 600282.4 830930 535859.1 0 0 0 0 218547.3 776445 208319.4 0 234065.3 0 931779.4 988132.7 780196 631827.2 0 0 144485.4 0 0 0 475279.1 465583.6 0 264093.7 370667.4 151313.4 492554.8 0 247039 877237 395272.9 0 1341830.7 398640.3 0 630744.2 0 0 708232.4 479242.7 753282.6 0 0 342261.3 121154.9 0 339733.6 0 0 0 568786.5 0 676849.4 0 0 423654.3 719162.2 415558.6 987102.7 544377.6 353941.2 0 0 0 0 996202 0 433668 0 0 231148.8 689539.5 423470.7 433368.6 435579.8 475958.8 247226.2 408072 303763.8 280440.4 180253.1 559734 966954.2 679880.1 968494 0 0 1023277 926642.3 0 0 644757 0 255283.2 387859.2 0 284440.9 502271.6 883511.1 914338.8 0 623540.1 0 0 0 533407.1 426459.9 633698.9 964451 456350.2 0 145697.3 765256.4 0 315435.9 825162.8 0 186390.2 0 0 0 0 0 0 597901 259699.8 0 495975.2 128894.9 287768.6 1203376.8 0 0 0 501744.6 0 0 0 448981.4 577997.2 234000.3 597004.7 0 0 27229.9 0 0 0 0 0 0 923618.3 617298.3 382010.3 0 0 328734.3 0 439751 255964 0 397742.2 0 0 815209.9 0 923115 459487.6 672188.3 596974 86280.2 0 337223.6 808317.6 164168.8 859940.4 595946.3 0 0 870087.5 229350.7 1084235.6 0 646426.1 449247.6 558815.1 0 255.1966_140.8 - - - - - 255.1966 140.8 4 255.2074_255.6 0 6739187.5 9874496.8 11082977.3 10139498.4 8430228.2 2676553.8 9083239.3 7503569.5 24436833 31017043.2 7492392.9 10022092.2 9391380.4 11274118.7 10645889.2 10545224.2 0 11527753.6 8879683.6 0 9897456.6 7855798.6 5302816.4 16454631.7 11090833.1 5619683.9 9369041.4 6331436.4 9786296.9 12504783.1 13409778.4 18621447.3 14300114.6 15602242.7 17319339.2 11971589.6 12031749.3 5205392.1 13616132.9 3485741.7 6947150.1 8883118.5 12298402.4 16370443.7 5650468.7 8730703 7295804.7 9800508.2 6855255.9 8169867.7 8923814.2 9511067 14037778.1 14097248 7364419.7 14631986.1 24602068.9 10133473.4 5271616.2 9613614.9 21056557.1 13856314.3 7287918.5 6236852.2 7246908.3 2049074.5 5118630 8858995.1 8020223.3 11597887.1 16210661.4 4371532.7 10494873.9 0 0 6045349.8 16371677 15487461.3 21016598.6 8738909.2 8425457 11540642.6 11075605.3 7634140.2 4536195.8 5048030.6 9288029.8 8702953.7 13362815.1 6330126.6 8596117 9842339.6 5199764 10169460.9 18028024.3 16217617.2 10680117.9 14408292.3 7927127.1 8210360.3 25039390.4 11033994.5 2459812.1 13865832.7 13322595.5 11971985.4 8773359.3 10759612.4 25081969.6 6492234.9 9275831.3 7556375.4 9110465.3 16326194.9 7273817.3 12787266.6 7212074.8 10916274.9 12685645.8 3791335.1 11860359.7 15282556.5 9226951.9 13567087.5 17596113.2 0 6898155.2 0 0 5999623.1 10434113 7899682.1 0 0 8613961.2 0 0 9234935.1 11108538.8 4976002.9 12970386.1 4149865.1 1735604.1 10562990.9 13885175.9 19628122.1 11955004 8620388 4694273.5 9911943.4 18713506.3 11732884.8 3835159.7 13616860 7533264.1 10820792.6 8942827.5 12720928.2 11145094.5 6033068.7 6594236.8 3090575 20754734.6 13828282.2 0 10905274.9 14497543.9 9954324.5 15962092.9 12777703.8 2203335.2 8590977.2 12238100.1 11326005.5 8680193.2 15016429.6 3632137 23653341.2 5403693.9 14985601.3 4923641.8 9647781.1 14606347.9 15137108.2 11764362.6 13984001.2 9074449.4 11178312.5 12679887.6 2317080.3 8386331.7 11617022.6 20407239.1 14659080.3 5476295.5 10247498.4 2989008.2 7025543.7 6658233 11165668.9 13833149.8 0 8177821 8692607.7 8628485.1 0 0 5331518.7 0 8790029.3 6527670 15389012.6 5039759.8 25488464.1 11981319.2 17387325.2 14075856.1 8607841.1 3189495.4 15276552.4 9815901.6 13714196.7 16823597.8 0 13423965.6 0 6421938.9 13824724.4 0 16377252.9 12937387.4 11419778.2 8733000.2 19122.7 12450813.9 2077920.9 15532479.2 16425119.9 10322365.3 3212302.2 13696357.4 0 8111999 10087578.2 8422817.9 6732336.2 255.2074_255.6 - - - - - 255.2074 255.6 4 255.2213_233.6 0 550363.6 1225494.3 249315.9 0 630697.3 150548.1 189844.9 0 1657749.7 0 0 0 0 0 0 0 0 381128 0 0 388110.3 254005.2 0 0 4213931.4 0 561379.2 0 0 1319046.2 579691.6 0 0 0 0 0 0 51920 0 0 0 0 384802 549249.7 0 0 232926.8 772053.6 0 229031.9 0 0 0 400376.8 0 1100547 0 0 461583.1 0 210651.2 297516.5 0 0 0 0 0 0 0 0 0 0 0 0 0 281980.2 444435.4 0 0 0 0 810839.3 578964 223373.2 2540467.5 0 184304.3 0 0 0 0 602245.2 0 639007.7 0 1383537.3 0 0 409205.9 200407.7 560540.8 245584 277561.6 0 383197.7 0 0 0 0 0 877900.8 0 0 0 355204.9 0 0 0 0 0 0 589662.7 343615.8 0 0 0 0 5234385.1 0 231336.2 0 0 0 0 272168.4 0 0 0 0 0 0 167662.9 0 275165.8 263619.9 0 0 410768.1 0 0 0 110199.8 0 0 61509.1 0 0 0 0 0 0 0 0 522082 0 0 0 312250.7 80590.5 131247.4 0 6952.6 3466751.9 0 0 309415.6 0 0 0 609042 228861 1967519 0 0 139634.1 577885 103316.1 135707.2 525054.4 0 4283690.2 0 0 0 152338.1 376151 0 0 0 0 0 0 0 19005.7 0 0 0 143459.1 0 2446698 119190.7 0 0 0 311075.2 0 0 0 0 0 0 4375623 3287870.6 0 621178 0 0 0 66170.8 0 344541.2 219350.4 0 0 0 0 378899.7 106970.5 128052 844964.3 0 0 0 76601.5 166415.5 122218.8 255.2213_233.6 - - - - - 255.2213 233.6 4 255.2243_231.4 13729592.3 8243124.8 11357112.7 11780169.8 18587039.9 9595050.2 4751086.5 5992051 10898777 35883913.1 16133870.3 7262536.4 15165740.4 7493742.4 12037123.6 16689217.5 15850220.2 25760802.7 17675434.4 41786004.9 63424442.6 15414445.7 4725801.7 10783308.2 18631679.3 15885073.6 13799925.2 12178467.3 17674635.8 20472974.7 20311866.3 9759833.3 33523725.7 25670751.2 8511986.4 17303200.4 22046963.8 16877832.7 3236478.5 21343490.3 2221777.1 10949882.3 33713149.5 21765109.4 18801945.1 6052576 29734714.2 5351651.8 12419346.9 12605627.6 9121228.4 9339540.8 17001206 16971636.6 7308646 13690808.1 38980329.9 29974542.1 9466157.2 17768058.8 17652200.6 20707768.6 8914817.5 7504848.5 12950107.6 31928037.9 3062941.9 8018944.9 22642416.6 37453303.1 18638706.4 37659326.7 6519432.9 25619011.9 14739358.1 15422426.8 4064553.3 5951423.8 21389723.2 32637044.9 15522388.2 14642795.3 17237664.1 7364724 11283888.1 1425978.3 15743671.2 2726250.4 16969038.1 17985661.7 3247416 14242081.6 12467321.3 11872154 14996040.9 15228308.1 52250870 14468235.7 14410369.4 7902373.8 8336094.5 12325824.5 12547503.8 5758280.5 54723909 16127951.6 19919571 14699268.5 38750974.8 37593588.4 6438230.8 9458072.8 17885508.1 10244969.4 41357633.3 7864684.1 24753876.8 13049319.7 21536336.6 15943934.8 2562680.9 20632038.3 18321326.9 14350774.6 30667994.9 31116580.2 15378867.3 11326488.9 14046890.4 14321577.1 4246688.3 38590648.5 23554175.8 16017334.7 8837908.9 9429257.2 12441667.2 8596382.1 14972991 25018367.7 6116299.4 16696168.5 3108448.1 3214231.3 11073702.3 19403589.8 14430704.7 14854050.4 8629681.7 9706298.5 14694661.4 14894666.7 5659398.6 5222963.1 38009255.4 6576225.1 21608665.1 15721311.9 13588568.6 29568990.1 8499265.6 4889064.6 13407585.9 37479853.4 15618824.6 38163722 31914618.2 30954093.3 10452598.2 13517429.3 17842239.2 3131311.8 6867895.5 15867289.5 15270976.7 5098001.4 40826283.6 10626807.2 33543088.2 10720238.8 17299071.3 7163830.6 10212966.3 23323577.2 26235840.2 11525685.3 8521831.9 5352520.8 5241069.4 18652046.8 884373.3 8784000.3 17242437.9 30063131.6 27524100.1 5577924.9 20725454.2 20390820.3 7589277.8 7865649 13482693.9 14045630.4 20292177 24060645.1 6673426.6 9020094.3 25857979.1 6307945.7 4463547.3 26837006.6 8848867.1 10522658.8 21219913.5 8156672.1 21342198.6 13703546.6 45976173.8 14720222.2 13252837.3 14764747.7 44331959.3 24323304.7 12522009.9 12408517.4 21568593.8 14462447.2 11954054 7406916.7 32811358.9 4689917.1 33263441.1 11048596.5 10726725.5 19526919 0 20997019.1 0 17739861.2 27742435 22064953.2 0 29377335.7 8731356 13194165.5 12863279.4 5837866.7 14101547.4 255.2243_231.4 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M_[+1] Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 255.2243 231.4 2 255.2264_244.6 1271756.1 939579.4 433537.4 1224238.1 0 0 0 1349557.5 2316201.4 0 7138923.3 2096638 1397730.4 276212.3 0 737864 685223.6 0 2262795.3 4083825.6 0 1597459.8 1326579.8 1532032.9 2525924.7 1228955.8 0 3767390.2 772601.5 1888918 3013380.2 0 3227628.1 3441176.4 0 0 2781719.4 951402.4 34428 2136550.1 0 0 0 0 0 968392.6 0 1111642.4 473136 2723048.9 938429.9 1908188.2 4704926.1 180912.1 402422 0 0 2131087.1 0 0 0 0 762107.3 0 144805 0 0 0 0 0 3306085.7 0 1536926.8 0 0 0 0 0 0 0 0 811725.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554070 0 0 1216182.6 3131503.3 0 3717576.9 2973792.9 0 0 0 0 2719178.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579060.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574298.8 3177514.1 0 1141750.8 1444776.3 2032010.3 0 0 0 0 0 0 254245.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2771227.5 3500932.4 0 954584.4 2589219.6 377045.6 4687251.3 321353.8 1243977.8 1909877.8 0 0 665675.5 2573829.7 0 1606031.7 0 0 0 0 315502.6 294782.4 0 255.2264_244.6 - - - - - 255.2264 244.6 4 255.2329_257.4 3872642465 3188573775 4176955384 4045484635 3761930423 3203125291 1781500304 3375263538 4103425674 9592238379 5712148564 3447960848 4023257771 2304652678 3229539779 4032356540 4350978102 4998765951 5945508574 7023281242 9770712893 4090361487 1659193392 3570547464 5456316713 4777547727 4457307030 5087042500 4883361051 5655436926 5636574338 4865928722 6969522414 6741640705 2512808710 4587269365 5407313260 4863628985 1958447502 6339633087 817154519.8 4778660362 7328565151 4868937312 6381623166 2197567992 5006277210 2894235718 4291733670 4250868285 3150544152 3636394338 5553980077 5460524760 4533369656 4051213732 8287007192 6807285875 3378894854 4699475115 4981582667 6597529608 3354154062 3679598571 4810082098 6444196278 1444455046 2711708790 5691390826 6977458368 6184668973 6684034240 2708808045 4558854999 5012986113 4852377358 1592633063 2764038152 7405636176 6741623378 3839392767 4073703758 5426331382 3623272465 2873602208 1157773882 3606164693 2294645808 4309325596 4494365408 1737251336 3342360493 3126175991 2804952172 5189003935 6526357943 8396898385 4401999501 4484294414 2874024514 2940653426 4179443201 4154738701 2317864878 7800255673 4346032382 5586469879 4437289137 7375097646 6520646470 3071413948 4751313487 5399236119 4079721879 8775726387 2609257095 6162339534 4939248212 5711178758 5175508269 1367189617 6612637343 4851563455 4566381998 5522742166 7445526692 4028663881 3445343655 4818204507 3900386607 2162208620 7218248177 5735471371 6248344664 3652141385 3457093317 4002367290 1577920276 4649934467 5971988319 2543779505 4654983011 1646693174 1552754376 3987449108 5901760548 5568550141 5639685607 3532449640 3086656456 5007573197 4982325146 3093598746 2406005030 4529654384 2681003923 4823040484 4004154894 3725466662 5559534190 3397943437 2405413255 4074725058 7120420436 5251083176 5163077807 5709768561 5716016267 4243729879 3571657386 4661845725 2029444671 3017334392 5515967378 5136865175 2709044916 7991561994 2666971508 8714247561 3916192436 5010250403 2452817872 3123497777 7335695888 7256265389 4273902951 4369265156 3023129105 2825969685 6339038733 943220166.2 3563568525 6074507044 7256284357 7328828792 2867776586 7121266634 4369486722 2923457254 3204650791 4734360779 4808043295 6786089378 6205289001 2952782371 4350831486 5489748165 2864607837 2377290547 4153904144 3404820239 4929084360 5116874648 2849989070 5400644555 3506602794 10021706070 5173874396 4279819676 3998757574 7758839513 4828794728 4494722923 4490715728 6228189556 6086161945 3362269183 3026148890 5975889148 4043615261 7946087558 6101730404 3646220926 5021254512 839745093.5 4503090715 803286216.9 6151264886 4741264034 4651247408 914872656.2 5366767254 2810322877 4559431031 4414414856 3025303045 3863655287 255.2329_257.4 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M-H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 255.2329 257.4 2 255.2588_255.4 6884777 4986792.3 0 7640330.9 5364771.9 4861038.6 3495922.1 4139889.2 7064739.2 0 6192956.4 6753800.6 0 4682020.1 4947153.4 0 5330772.3 4668176.5 10234136.5 10577576.3 12654844.7 4268463.8 3354388.4 4533226.6 0 0 8884604.9 4526067.3 8642455.6 4659172.2 4483404.5 4724706.1 11054758.1 12644889.6 0 6417569.7 7934364.8 10572527.9 3669334.7 7876379.7 2752410.2 5799889 10433801.9 5285533.7 11479806.6 5166442.7 31272588 4059740.2 5290962.6 6854632 4585658.1 4531983.1 6768224.7 3588915.7 4473817.7 4829436.1 14096767 11538797.8 4795505.4 9387073 8282588.7 6572205.2 2705830.5 5706722.5 11590673.6 10792098.1 0 0 5807921.3 7260547.9 4369164.5 18034111.3 3480060.1 5704869.9 0 0 2544487.6 4339209.1 15921307.9 13194607 4560591 7180927.4 3215993.9 4152668.1 4236895.1 891485.5 6856080.9 4713461.4 4994575.6 13402757.1 1755949.3 6264449.2 6967417.4 4191056.8 6062962.1 11846355.1 17236562.7 2850462.8 3842232.4 2480772.5 2723907.8 4645904.5 4531159.1 4220565.5 5668426.7 3608696.1 9977163.8 7030221.8 21401996.2 6884374.5 6945266.8 7961489.4 10122630.2 3288018.5 0 2866713.4 9675700.1 6132009.3 6202951.5 12782549.8 0 4929225 9927540.6 3134041.6 7601004.6 16504668.5 1388790.1 4589092.8 6940418.5 3261081.1 1718896.9 14450211 5123926.3 13282995 6647892.9 2699327.7 5440906.7 0 6981962.6 8949632.7 3984019.2 6202538.7 1337263.5 1334984.3 6707468.3 9449604.9 7884217.4 11702103.1 0 5369490.8 5190979 10022095.2 4234020.3 4291256.3 0 2877647.4 7916512.1 2464402.3 2205161.9 6701640.1 6950263.3 5510048.9 14811853.9 11015611 7970264.4 13789162 8025183.7 7888994.6 6217227.1 3380259.4 5716806 1758556.5 4439106.3 5258311.6 7046808.6 5288320.6 18778232.8 4486981.9 11835925.8 6448166.2 7774976.1 2564552 1301663.4 10430601.4 18187234.7 8674141.7 0 1470042.8 2908388.4 7472915 232643.5 2507650.5 11511282.5 9392406.1 15035000.3 0 6789295.9 6212424.1 3941465.9 5185245.4 4635057.9 2321494.4 16016876.8 10654731.2 5149777.5 5568971.6 3705082.3 2971699.2 0 5453139.4 4340631.6 5706725.7 12063055 3940040.9 6564612.3 5408715.3 19802951.9 8613561.4 2345302 7404192.7 15343830.9 2957222 10462851.1 6942139.4 7721479.8 0 5200361.9 5950408.9 9213710.7 8710061.8 9525594.1 15953571.8 2742681.6 10859718.1 0 13110302.6 4618546.3 6955569.8 4376679.6 6509935.5 545226.2 5537491.2 4786032.6 7600403.2 6549196.3 2436466.8 5465686 255.2588_255.4 - - - - - 255.2588 255.4 4 255.2822_256 0 0 688194.6 1036050.1 0 0 671429.8 612235.9 1125065.2 0 0 1264434.3 0 452662.9 750625.2 0 732837.7 0 1449154.7 1969792.1 1994374.9 1445851.8 0 1604214.5 1159176.6 1837262.9 0 0 1306681.1 2578446.8 1012683.6 0 2888290.3 2133364.7 0 0 1294498.7 1160665.6 326435 0 0 1074397.5 0 0 0 455908.2 1355501.2 0 1142413.3 738672.6 0 512421.2 0 1639092.2 1825310.1 1296324.5 0 2220519.7 1570526.3 992168.8 0 0 0 0 0 2004367.9 0 0 1449976.8 2233143 1831916 0 0 933848.5 0 0 0 92382.4 1575284 964574.9 546294.9 1167686.9 0 0 632494.1 0 0 0 0 773464.7 0 560662.6 0 1621438.2 638601.4 1239255 2003968.2 859291.3 690921.9 0 719476.4 862946.5 995665.2 693425.2 1937128.7 0 1618879.6 994534.8 0 0 639603.4 0 1660268.4 1013381.7 2931261.7 0 2619279.9 0 964541.8 844398.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1029842.2 0 0 1272203.1 0 0 1332967.4 0 0 0 0 0 0 0 0 0 0 0 2158182.6 0 208134 0 0 0 0 0 0 0 0 0 1357004.9 0 0 0 0 1719593.9 0 0 0 0 0 0 0 0 0 0 0 0 1724886.1 580571 873731.6 1472700 0 0 0 0 0 0 0 0 0 1061239.1 885853.1 0 0 0 510582.2 2296913.5 0 0 0 0 1783404.9 0 695776.3 0 0 0 0 1112118.4 0 0 384081.5 0 1207376.7 0 0 0 754787.9 0 0 0 0 0 0 1606249.2 0 0 0 0 0 0 1462694.3 0 0 0 0 0 0 0 1420735.1 0 0 0 255.2822_256 - - - - - 255.2822 256 4 255.3066_255.1 35627891.6 27870576.7 38149358.7 36891929.3 33433589.8 28525574.8 15958340.7 31282118.6 38147269.5 87532788 50474392.8 31104270.1 36426749.7 20339430.8 29324924.2 35987417.4 39785264.9 45884260.9 53713864.2 63816539.6 88550810.4 37840140.5 14564589.2 32656541.7 49459675.5 44145315.1 40101212.2 45902297.1 43906551.9 50099814.3 49609017.9 43028361.3 63048406.2 59511418.6 22193661.9 40969561.8 47653500.7 44126122.1 17160082.9 57994845.5 6665328.8 44040014.8 68406353.9 43581988.2 60032633.5 19955384.1 45854374.7 26388296.8 39098989.8 38287841.8 28844480.9 33214407.5 47429107.5 49984944.8 39897409.8 35745343.9 76434303 60776616.4 29664620.1 41343647.6 45280022 59610746.7 29417289.4 33438375.3 43176046.8 57927619 12749364.9 24117430.2 51315011.8 62936588.3 56518054 62114142.2 24229905.1 42096138.4 43914618.4 44822166.6 14610871.4 25021084.2 68182327.1 61466287.5 34461408.1 37608569 49547283.6 33064359 26031841.3 10024625.9 33235849.6 21645247.4 39307315.4 40623272.9 15981279.9 29950762 27452120.8 25349319.7 47588403.2 59392828.1 77308061.1 39485234.7 40816438.9 26412993.7 27238016 39226048.2 36837866.3 21159953 71655269.2 40348859.4 51999978 41610051.5 68263023.2 62360758.8 28507995.2 43510526.3 49135663 37618900.9 81542242 23624902.5 55910387.4 45393553.4 51918324.9 47447245.7 11646348.5 59241125.6 42935915.5 39998691.1 49562487.2 66151902 35130320.5 30447799.2 43580874.2 33997632.1 18516714 54003627.8 48727792 53366013.5 30331660.2 29513616.3 34908561 13820038 39842663.2 55441272.7 22559633.3 44742022.2 14838585.7 14263623.8 37402540.6 57001476.1 51815683.9 53984730.5 33162055 29333866.7 48056732.4 46463426.6 29030500.9 22021144 46192677.6 24375369.2 45459396.9 37870138.5 34147318.9 51155763.2 31156679 22276526.7 36622618.7 64794208.8 46721888.7 48287644.3 52725277.7 52654533.5 38475209.3 33102988.1 39295052 17593294.6 26748790 45900130 41816775.4 22176836.3 69047267.7 23826225.4 80040995.4 34675205.6 43759227 20861410.1 28689873.7 67883940.3 64742087 40341291.6 38982214.5 28017013.8 25780925 56242504.1 6930980.1 32397506.3 54458380.5 68704075.7 64981732.6 24761780 64187983.5 39033447.9 24291101.6 28996569.1 36818901.9 45552544.7 62317573 45321864.6 26696569.7 39882890 43981384.6 27610801.6 22179479 38828568 32803636.4 39089735.5 48255403.4 26437172.9 49055305 31459535.1 92938364.6 49239439.2 41307812.4 37608054.3 72075759.8 45407214.7 42212092.2 41562117.4 59684777.5 54630709.9 29864108.1 27784798.9 50349726 37441145.5 72181186.1 54295798.2 33006898.2 42226002.2 8306276.6 40652666 6811446.5 58222066.9 42863011.6 43193339.6 7868331.1 49630065.8 25282898.6 39950701.4 39745553.5 26533170.2 33391522.2 255.3066_255.1 - - - - - 255.3066 255.1 4 255.6205_39 1112395.1 881358.7 0 0 1049464.3 1453918.5 709876.9 633757.4 1164682.3 1120150.8 0 1938025.1 672897.3 683231.5 1191024.6 1165855.5 1439662.9 1212237.8 3610042.8 575636.1 927427.3 902220.8 573469.9 1294336.8 948775.7 0 0 3097453.3 877185.8 0 1728607.8 763759.3 593604.8 700778.9 600696.3 749548.4 1644302.6 845909.1 881661.9 1072734.3 929391.6 2074025 1141424.2 517149.5 1054914.4 1610640.9 872791 797600.6 0 0 0 2362473.9 2526748.3 0 851867.1 497806.4 689758.9 655342.3 547130.2 2123035.4 1251162.4 1221466.4 485587.4 726742.8 1242438.9 1042470.8 988644.1 879339.6 865658.2 0 1214638.3 697912.8 951858.1 955089.7 2550090.2 0 762105.5 0 2053465.4 655216 1321455.4 386608.7 1381705.7 547707.5 0 996354.3 352346 1159221.6 2320702.2 573910.4 1432789.7 1625198.8 1023758.4 871799.9 588851.5 2518250.1 805014.4 1522837.9 932240 968923 2976448.3 2155637.6 0 1005564.8 765112.4 938603 1161348.8 897436.3 764544 1725140.1 826252.7 2654659.9 1104557.2 1096055.3 844000.6 291525.8 830911.3 1168726.5 0 539723.9 1265693 1006602.3 755919.4 0 711351.6 0 1105027.2 554225.6 0 1207167.6 438632 1043723.8 1260551.7 2850206.6 542064.5 1052807 989359.9 0 854629.8 825327 1193145.2 0 1341311.8 517130.2 2000068.6 755282.4 973316.8 1191704.9 1425619.5 1156646.4 0 721780.8 1185083.8 1749359.8 0 1139894.2 522969.6 1707578.5 1546246.2 589948.7 0 1241443.3 825342.6 227050.6 2936459.1 816780.9 0 0 520641.2 264326.3 571524.6 684777.1 1353339 1190683 602977 1332016.2 978499.1 891465 1380936.2 761365 419773.6 0 0 919590.5 1133124.6 1044826.3 2701111.3 1049532.6 1059095.9 1432237 824875.3 976222.9 1821985.5 1487974 2528191 517204.4 1414186.9 1269714.6 0 0 2061443.2 870086.4 978640.6 779289.1 1138400.1 1167203.1 1374479 1125310.5 1074543.4 0 638386.8 696972.3 1481552 793846.9 1081154.1 1355726.2 1655953.8 2741880.7 0 886668.3 1339463.1 1171401.3 1610180.3 0 1209721.3 1366071.5 1456087.9 897161.8 99833.1 0 3053958 668389.7 167153.3 178978.2 0 1152884 1289269.4 1298813.9 0 1140202.9 1075862.1 163145.8 1101659.2 0 1103664.1 1012864.9 940541.5 255.6205_39 C11318 DAMGO;(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin;Tyr-D-Ala-Gly-MePhe-Gly-ol M-2H Unique NA 255.6205 39 4 255.6263_38.7 633153.3 0 0 0 787408.2 1198998.3 896826.3 632041.9 1052501.3 919018.4 555252.1 1226425.1 756947.8 0 894176.8 503959 1076575 842244.5 3296693 752108.1 543156.7 712844 526166.7 1008072.6 560716.7 0 0 3293713.1 890717.1 545183.8 932128.7 624267.4 655495.9 596997.6 812113 601434.8 951823 674709.9 730349.5 782772.7 969137.6 1382949.8 901311.9 475710.4 966200.8 1319725.4 641661.7 564594.9 0 0 0 0 1400047 0 732261.4 295896.5 652741.2 576053.5 0 1607833.4 487421.8 926972.6 319777.7 880641.5 706886.5 806989.2 822486.9 378288.8 0 0 877936.4 341366.8 308507.9 630158.7 0 0 1053632.7 1507596 1778635.7 503358.5 2191209.8 320055.3 1111622 460301.4 285190.2 880317.9 369647.7 1110095.9 1520081.1 676467.4 892769.4 1175386.3 999328.5 515120.7 405985.3 1918617.8 0 1005782.9 2609931.5 1745225.5 3467559.1 2276813.8 0 998631.1 761201.2 0 713546.8 549700.7 0 1076082.4 645585.3 1478657.7 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5139999.7 3956281.6 3494238 5293904.7 4306375.9 2761598.6 5218502.3 7254016.6 4960481.2 3203378.9 5004490.7 4555948.8 6016543.8 4060561.1 3265015.3 4660592.7 3813633 5020346.7 5718254.2 6949472.6 3592012.7 4024803.1 5099003.3 0 3313338 2751053.3 4946394.8 5851428.8 4210951.4 3846793.5 5580053.2 5068776.3 3607207.6 3568830.2 4047440.1 3315945.1 2875367.8 2316826 5685457.3 4769794.7 3121211.6 4924450.1 3854277.2 4413216.4 4264513.4 4365801.1 4753020.2 5005569.6 2654494.4 3613851 7335701.6 6480801 3216784.4 3778437.2 5026573.1 2945349.6 3223907.2 4584098.3 5127381.7 3382042.5 2786854.7 2597487.1 3763646.7 4125586.3 6257663.5 4379474.7 4706879.2 5578487.2 3965480.4 4154190.8 5530837.3 5693120.9 4722252.1 3435736.1 5445041.6 5979953.4 5300719.2 5790528.3 5522299.9 6015460.1 6002875.1 4075035.5 3139225.1 3026805.2 3534452.5 3312115.1 2902380.1 3216004.1 4935297.7 3854513.7 5035732.8 5468944.6 5498903.4 4765549.3 4198651.9 3596467.6 3847435.1 3941633.1 5433111.1 4372240.3 6273203.6 3682437.7 4699213 4106589.9 3822332.4 5669393.7 3731698 7097258 3281848.5 3108246.9 4235047.5 8805576 4635447.6 5716449.1 3239104.3 4516240.4 4374020.9 4137055.2 3080802 3728346.9 0 3380617.7 3169596.3 6411063.3 3525042.2 5102001.8 4983267.3 5267802.2 3465427.1 3421444.8 3338003.9 3697503.3 4599436.1 256.0335_24.3 C10909 Methabenzthiazuron M+Cl Unique NA 256.0335 24.3 4 256.0592_39.1 912034.1 0 0 0 1880018.2 1013444.5 1383039.1 699100.4 2779675.9 793912.5 0 4577127 1936464.6 544309.2 7457833.8 4609403.5 3406809.1 5546209.1 1072385.7 796539.2 6161399 3415714.5 873583.1 5650437.1 8482817.6 0 0 4854803.1 9658709.4 32436.5 0 691731 28111032.1 0 1321430.1 22948204.5 7986874.8 7600575.2 2056646.2 2586162.3 3205559.8 5336713.4 10942751.8 2009671.9 970626.5 713116.3 5162938.7 1780103.5 0 0 0 6102616.7 0 0 0 0 0 0 7355828.6 6583491.1 4188282.4 4912940.1 0 0 4561581 4326261.3 2553904.5 2101761 4766301.2 15080568.5 2335385.9 2338875.5 4527922.9 17689265.1 0 0 389142.2 5167149.1 2940080 2841782.9 1427221.6 0 4020734 1632741.4 240463.3 0 0 1726960.4 6026100.4 7265567 4601700.9 3128092.7 5812116.2 16356010.4 3783506.1 4521665.2 29469538.9 0 0 2256555.9 2677009.5 0 0 0 4034801.3 0 1596800.4 1527712.2 9948096.1 58048.8 6020016.1 3008322.2 6535628.9 3035594.3 1728263.4 0 0 9278551.2 2201777.8 8292538.1 5046891.3 14269133.5 862383.1 0 0 1169504.2 8552125.5 231835.4 0 0 260532.1 9241124 13193718.7 4376986.9 1182459.1 6792564.6 1686245.5 0 8741884.3 8785631.7 5776267.4 1409633.7 3620056.4 7782914.7 5920805.7 1603488.7 297959.2 1020470.4 9872568.1 7566786.9 0 0 0 21979274.4 5350437.7 0 6398051.9 2413226.2 1447129.6 0 5208708.6 1113838.9 0 145305.9 28504539.3 1449584 3877938.3 672023.6 0 8061275.9 0 14294185.2 5044533.7 0 0 2557288.4 0 0 6428848 0 0 2842202.6 1199611 1887609 0 4643394.1 13511367.2 12974674.5 5799971.1 0 848272.5 2678403.2 0 0 14325368.8 0 137199.1 141139.4 11533120.5 3472949.7 785082.2 992037 899884.4 2340616 1389566.5 920796.1 1218233.9 1815293 3089736.2 39740779.7 3781191.3 4390643.2 1703631.9 4865590.8 2521831.8 2488907.2 3261461.4 1463029.6 2522581.4 1300835.3 1394545.3 1441454.9 774592.3 761233.7 1494461.8 1824533.8 2129220.1 2545494.9 1262810.5 2391862.4 1931321.1 2115645.8 2329523.1 1491905.8 1061228 2502103 1409933.6 1758265.8 39422360.5 2154009.4 1598674.1 3513317.6 1322625.7 1150379.5 1134083 3627891.8 1751946.4 256.0592_39.1 C04207;C11087;C14428 N-Benzoyl-4-hydroxyanthranilate;Orbencarb;Thiobencarb;Benthiocarb;S-4-Chlorobenzyl diethylthiocarbamate M-H;M-H;M-H Multiple NA;NA;NA 256.0592 39.1 2;2;2 256.0594_178.6 781870.9 622999.8 444992.3 348350.8 527086.4 590749.3 531489.6 428249 458961.7 658334.9 477586.4 353181.4 368272.5 420605 506592.3 457827.3 331029.3 395020 727153.1 518428.9 444556.7 421856.2 346543.4 526555.5 350067 466237.2 280602.5 532461.6 720501 447860.8 511157.6 596650.6 470484.5 376607.3 511477.8 445284.5 457636.9 443756.9 691122.4 498204.4 666938.9 722252.9 670064.6 653151.8 682390.6 619066.5 662426.1 650786.1 618068.4 633540 524400.8 355003.9 372628.7 306799.1 474647.3 445700 610418.2 573051.8 419490.8 601219.3 576435.6 774921 586278.1 450142.4 490045.8 627723.7 624816.6 616491.5 630709.8 654870.1 619650.6 410424.9 583166.8 683742.7 395158.6 514237.6 419811.2 847615.1 532963.3 475232.1 379010.7 619844.6 670192.4 439626.8 443580.4 596557.6 452441.3 395659 631312.5 522949.3 517114 703606.5 342679 638170.9 662922.3 359957.7 661244.7 415176 423374.7 459871.3 389755.1 439161.3 357986.9 489559 576809.8 480999.9 709779 562061.5 722056.9 749912.3 747712.2 533545.2 596733.8 594523.1 483832.5 484383.2 461374.6 436767.7 703197.3 557306.4 660301.1 732968.7 779874 518895.2 443443.6 553942.8 416556.2 601718.7 533250.5 401010.9 465444.7 632760.1 619813.6 459514.1 494227.3 408057.8 399791.2 318866.9 560348.2 608724.7 519177.1 476546 620664.4 487289.2 659452.5 490965.3 410323.3 451044.8 446791.1 251382.6 199532.7 331615.3 668557.6 533661.6 493270.8 460266.1 347137.6 612692.2 599783.1 643159.9 571979 451259.3 532532.7 545854.2 637894.6 650029.4 489601.2 551822.2 628362 470099.5 520939.7 578886.7 462592.9 511729.7 380916.9 545882 297662.5 477542.9 579615.3 416179.1 695532.9 786207.6 518970.5 630252 531112.9 579144.3 759826.1 551224.4 503270.7 577988.7 663590.4 521677.1 640103.5 680092.9 709251.1 510239.1 566899.4 417700.5 312076.1 334226.8 392197.6 317402.5 615811.4 575341.5 616088.3 546939.5 571765.9 337294.5 327515.5 669660.8 559775.8 653609.8 409435.6 615447.4 559965.5 712978.9 692587.6 396923 617798.6 644287.4 680670.2 531845.9 363790.1 274127.1 699790.7 628521.1 574761.7 353899.9 429315.7 529804.7 459320.7 720044.4 478808.7 449430.2 416466.5 502173.6 624811.4 679293.5 716561.5 674749 592371.3 636842.5 517111.7 616925 513548.7 416770 498153.7 256.0594_178.6 C00140;C00645;C01132;C02587;C02711;C03136;C03878;C05021;C20328 N-Acetyl-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc;N-Acetyl-D-mannosamine;2-Acetamido-2-deoxy-D-mannose;N-Acetyl-D-galactosamine;N-Acetyl-D-chondrosamine;2-Acetamido-2-deoxy-D-galactose;Pyrimidodiazepine;2-Amino-6-acetyl-3789-tetrahydro-3H-pyrimido45-b14diazepin-4-one;N-Acetylhexosamine;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-alpha-D-glucosamine M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=OVRNDRQMDRJTHS-RTRLPJTCSA-N;InChIKey=OVRNDRQMDRJTHS-OZRXBMAMSA-N;NA;NA;NA;NA;InChIKey=OVRNDRQMDRJTHS-FMDGEEDCSA-N;InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N;NA 256.0594 178.6 4;4;4;4;4;4;4;4;4 256.0696_152.7 297121.4 178970.4 184597 85049.1 411055.9 259477.3 542239.8 313242.6 243955.1 359011.5 310819.8 290910.5 230998.3 275428.8 336287.6 223624.1 421255 315739.6 0 192178.5 0 360429.1 303634 163743.9 186552.4 206119.4 254685.8 59321.1 0 119927.9 73237.7 0 377698.2 85490.5 395170.8 227837.5 0 450319.5 0 94788.5 351844.7 240572.7 0 322297.5 170366.3 269573.3 267047.3 223479.3 246688.8 288843.4 233344.2 0 156136.6 247469.8 319476.7 493342.9 0 401705.8 139602.9 0 369394.2 0 124511.7 309173.7 0 0 0 212607.9 0 0 101966.3 216792.2 266281.6 0 205346.9 0 281896.6 0 215852.5 134874.1 182604.7 228739.6 428419 232522 221797.8 158370.3 348668.1 237194.1 0 227399.6 0 0 332556.1 542718.6 204018.6 313662 0 261447.8 98651.3 0 0 190942.1 157060.3 252942.7 0 211308 0 107428 330469 0 0 0 427142.4 213118.9 365786.2 274403.5 0 370248.6 0 405513.9 279432 0 0 276375.7 193673.1 287542.9 0 226989.1 478568 82765 142002.4 0 0 0 287697.1 0 213788.6 190039.7 446356.5 331068.6 176252.5 0 249515.3 49919 0 340300.8 171746.4 0 0 0 505794.6 227496.4 0 412386.5 317700 0 0 0 349348.2 0 157026 295516.6 75322.4 298498.5 0 0 434836.3 100460.7 0 379624.6 210182.1 305535.7 0 166046.7 205308 226316.6 175319.8 164592.5 202583.3 0 0 0 299539.8 0 0 0 0 281117.5 274787.7 0 0 283644 0 0 0 181523.1 0 0 0 154091.7 252319.9 181727.7 0 0 0 0 0 389493.3 0 0 0 0 187078.8 0 0 0 263284.7 0 468274.5 0 0 0 0 0 0 0 176031.2 198132.7 379430.1 0 0 0 248774.4 0 410139.1 320824.3 315695 0 0 0 113669.5 163839.5 0 0 0 0 0 256.0696_152.7 C13753 6-Chloro-35-diaminopyrazine-3-carboxamide;CDPC M-H Unique NA 256.0696 152.7 3 256.0935_22.8 0 197611.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223469.3 183987.6 0 0 0 0 0 0 0 0 0 0 178613.4 0 0 0 0 0 0 1175303.9 0 0 0 0 0 0 0 0 983926.6 0 0 250178.2 943765.8 0 0 0 145630.9 0 0 163518.2 0 154409.3 0 129696.7 0 152575.6 0 0 0 220615.8 0 284199.2 0 0 0 0 0 74921.8 0 0 1060206.9 167444.1 993190.3 565112.2 124254.8 0 107522.2 0 284708.1 0 0 111753.2 117255.1 0 0 0 0 0 0 0 0 0 0 0 0 167070 90953.2 553912.7 145648.6 0 0 0 0 128304.7 0 307060.3 0 0 0 0 0 0 159932.2 0 0 74787 370053.4 0 0 99307.2 194005.1 189887.9 0 0 0 0 648263.7 829294.6 0 0 0 0 1050009.8 69334.7 0 158703.1 0 0 0 0 332283.9 0 0 0 0 0 0 0 0 0 0 0 189337.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261598.1 0 0 0 0 0 0 0 0 0 0 190184.3 0 0 0 0 0 0 0 0 0 490505.3 441319.6 0 0 0 0 71904.1 0 136174.2 121599.5 274731.7 0 403350.7 343556.3 164081.3 0 357006.2 143817.9 120361.9 0 785542.6 0 0 253828 0 0 259910 376887.1 216382 0 0 294568.6 0 0 0 0 0 0 154604.4 239894 0 0 0 0 0 0 0 380117.9 1204468.6 256.0935_22.8 C09573 Lophophorine M+Na-2H Unique NA 256.0935 22.8 4 256.1128_35.6 0 0 0 0 0 0 562662 0 0 0 501629.4 963365.1 133650.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478092.6 0 0 0 0 0 0 0 0 0 387896.8 257864.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457279.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185051.8 0 0 0 536747.8 516446.6 0 0 0 0 892621.5 0 0 0 632216 0 0 480884.1 1095577.2 210850.8 0 0 0 0 0 0 502377.7 0 0 93780 0 0 0 0 0 0 0 85708.6 0 70660.7 578614.4 0 0 0 0 0 0 0 0 0 0 0 490721.8 0 0 0 0 0 0 0 0 0 0 361770.4 524167.9 0 0 0 0 0 0 0 636590.5 0 0 0 313164 611038.3 329883.9 704680.1 0 0 221810.9 0 0 0 285808.7 0 435600.9 0 0 0 301203.9 0 0 0 1408876.3 0 0 0 0 0 1026087.5 0 0 0 0 345601.7 434527.3 0 0 0 202646.8 397404 0 353880 330690.9 0 0 0 0 0 0 0 0 202169.4 0 0 0 0 0 0 470740.6 203033 0 0 200611 358111.1 204230.6 833214.1 0 0 224316.2 237845.8 256.1128_35.6 C05204;C07710;C09375;C10142 (S)-Tetrahydroprotoberberine;(S)-781314-Tetrahydroprotoberberine;Telmisartan;(-)-Carnegine;Carnegine;Dioscorine M+Na-2H;M-2H;M+Cl;M+Cl Multiple NA;InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N;NA;InChIKey=YBQKKTNDAXVYGX-UHFFFAOYNA-N 256.1128 35.6 4;4;4;4 256.1308_42.6 9524211.6 9486181.4 6969726.5 6260274.9 7032052.7 5643716.3 3666957.8 3662572.8 1292854.6 3651947.1 3670892.6 17139730 4937922 2906289.8 7675243.4 16143936.3 7075627.5 5948897.6 13801161 2516398.9 11723687.5 1594545.3 3580896.3 16464958.6 3288923.2 5035167.9 6947017.7 10070300.6 1993716.9 3989371.6 5065667.7 2901546.5 1938427.5 14942653 2902493.8 2022467.4 12982715.5 2968516.7 5828287.3 6821218.9 0 13329750.1 6171338.9 2719532.2 3352183.3 6171627.4 11807835.5 2367209.4 7350813.8 6957419.7 9362700.9 9290369.7 7575869.4 6794685 1947434.8 0 744970.6 1742217 12512183.8 8826395.3 5336536.6 6771376.9 0 2013838.8 7485750.7 9551259.8 1020444.4 6160081.3 9139111.4 23573783.2 4069602 10434257.8 10201759.9 8992516.7 6950556.6 4633147.5 7899821.5 14227684.2 7599619.4 4671636 3151825.6 11614444 3701073.3 3240773.9 1637659.1 855218.4 633777.1 3834627.5 9340853.5 12676962 3467782.9 3564566.9 4357136.3 8141876.9 2801535.7 9263862.6 9848734.1 6377006.6 5600422.9 8933926.4 7325697.8 4553460.3 5375825.6 6522786.8 6418711.2 10653702.5 4368314.8 9090452.3 6122199.1 6520884.6 3866816.8 9896304.8 2533341.1 352668.4 1695238.1 1828079.4 4659158.2 10641412.2 12471158.5 3452398.2 1728696.5 4598796.5 1265444.9 5284523.1 11312871.1 6136257.1 2425931.6 1219550.8 3278600.1 5792270.2 5261582.7 15576664.3 5344564.7 11866439.5 5632199.8 19582545.6 13974868.1 7619154.4 4336348.7 9231449.6 8737643.7 1775686.2 1474596.3 7039075.5 13456421.5 14914975.7 8302980.4 8834765.8 10303710.2 8417108.7 7820330.6 3969344.8 752447.5 12911698.7 12148331.1 13521127.9 4600454.3 11620076.5 8322629.2 3095459.4 8395724.9 4944301.9 1868478.6 3786777 19589441.5 3748191.1 2770005.2 2409415.7 5438333.4 5797136.5 12196958 10348643.1 7492882 6872307.5 4646035.3 18360229.6 2948119.1 6275236 5438623.9 2455911.4 5984680.4 3384175.2 2953102.6 15714848.3 4509871.6 6627685 1360987 9392738.6 4800443.7 5763898 8332098.9 6767166.5 669389 4819190.8 1431945.8 2946162.6 9822660.1 8411694 8145301.5 8237558.1 3971144.9 6147476.6 626648.7 1671048.6 4806177.1 370760.3 7918318.3 5589993.3 6403211.6 9039712.6 10821826.8 10819363.5 4049265.2 997693.7 4201163.7 7018602.9 5924438.1 18753511.8 2587803.2 2899079.3 7582484.6 7797061.8 6024952.3 6602811.6 1545896.1 7245835.3 19010264.4 3823416.5 3624646.3 11269916.5 16792085.7 8204379.9 7076649.4 1062577.3 0 5022157.1 4993602.5 5325094 8718049.1 4610126.8 10275369.4 1398095.1 13455704.3 6001438.7 5230386 8812854.1 10317959.2 256.1308_42.6 C14169 Stovaine;Amylocaine M+Na-2H Unique NA 256.1308 42.6 4 256.1618_255.9 7697128.2 4434590.9 6424280.3 7565832.7 6867771.3 6594378.5 3075606.5 5354210.5 15167416.7 20479836.6 11499365 5972866 5949526.7 3073593.9 6141521.9 6529236.7 6314674.5 8885338 9728715.3 7687081.1 18158184.8 9784311.7 2331340.9 8522658.4 14180221.5 7664365.9 7778483.3 7595303.5 12330912.5 11404104.8 9404377.7 7427837.7 12296227.1 12001369.8 8268603.6 9342706.1 9500826 11386618 4689230.2 9766152.6 754025.3 9078052.8 15112419.2 7818712 20981164 3692932.2 9674585 6687575.4 6696818.1 8649640.9 5019915 7773699.9 8291825.4 14221353.3 9773356.6 5571946 10608924.1 11187274.8 10109930.3 5844028.1 7343233.7 14702111.2 6484813.9 5497415.1 11491274.9 17616050.2 2470951.4 4443961.2 9600911.9 16990962.2 11872519.9 18612918.8 4493365.1 6019868.1 14165802.9 10877592.8 1786033.2 3027934.6 12057088.9 15062147.7 6000199 9071037.3 13881421.4 4969498.4 5238065.9 1628895.4 11196803.5 4306031.5 7019474.4 6462487.6 2534954.1 7217507.9 6575595.2 4236053.9 12007374.5 10077445.8 9576657.6 8816783.4 7679471.3 8024557.1 8108791 9059030.4 6902679.3 2651008.8 11768191.2 9459502.7 13853700 7628919.5 17385841.7 10041661 5607553.7 6444025.8 11819706.9 5394204.4 20572696.5 6435104.7 11513387.4 6559182.7 10222142.8 11507496.6 1111814 11858918.3 7955151 7570224.4 10894711 13515523.8 6749900.1 5902998.6 8591892 6341943.5 1855169.6 15883167.2 9378055.3 6312988 4813682.8 5705429.4 7026315.7 6145259.2 9491912.2 13603076.4 1062962.5 11257053.7 0 1036116.5 9668640 9598729.1 13987952.8 14436910.6 0 6042372.6 8641569 6923708.1 0 3279067.3 0 3417876.1 8297009.7 5903853.7 7444004.8 10963453.8 0 6342542.6 8342194.3 11050418.9 9623052.7 10371481.3 12536233.1 11258169.7 0 8060662.2 8679113.3 4639936 3075489.9 11062381.8 7098740.9 3387513.4 15121127.5 3424772.7 18150740.5 7369862.4 8124671.7 3125525.4 6883842.7 11540342.2 13926379.9 6260021.4 16616383.3 9283493.5 4600146.9 12440878.4 1069626.5 4832405.2 8085928 13916449.7 17776806.3 11295634.9 14709428 9281242.1 3963460.8 6272494.8 9473255.8 7904849.6 14257598.2 2007606.5 3828894.9 9689220.7 9571086.1 5362072.7 2978323.1 4203633.9 4149160.3 7169174.3 17771938.8 7645198.2 11090416.8 10310990.5 15055808.4 17874452.5 11063142.2 7365014.6 15581081.4 10535568.1 11551318.8 11859506.1 9657662.5 11463845.3 6641987.5 6974612.6 8544905.7 10245375.5 16552343.4 9732005.5 6183394.1 6131864.7 2275765.5 7754883.7 1535481.3 11070475 13710670.4 10376896.8 1737807 10233922.6 5186858.1 6350999 7496004.5 3794019 6510310.4 256.1618_255.9 - - - - - 256.1618 255.9 4 256.1631_59.9 268581.8 237923.3 169738.1 538344.5 196606.4 282440.2 235117.8 123663.6 260937.9 771661.7 245642.1 156677.7 129874.7 191483.7 199986.5 119984.8 150588.2 180008.1 406361.2 169215.7 614376.3 623103.5 218726.4 137733.4 251060 179660.1 238862.8 1006246.6 468579.4 194456.8 202553.5 155976.5 149087.8 539668.1 249405.8 148488.4 184689 310042.5 228922.4 116283.6 249109.8 184100.1 149703.4 138266.3 459737.7 448890.2 311652.1 222643.2 207348 133165.8 259631.9 390043 192690.2 307425.5 469888.3 272823.2 70400.4 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235776159.3 1132099710 830113454.2 782194846.8 963054403.4 1282544864 701076180.3 589951731.7 847078239.6 665279755.1 367357573.2 1256372309 990501114.3 1091458697 631006052.4 592522069.1 706193712.8 272993460.9 811822238.9 1054054054 444055331.6 809017105.2 281398170.3 272087285.4 691221994.9 1028463283 977275742.1 983291149.8 614128470.2 533972857.8 879841545.8 861438839.8 528462723.4 411294817.6 832101297.3 466535563.2 824616160.8 693661661.4 647651586.7 943407012.6 585585526.8 410616997.6 693162204.4 1226650807 895485900 882498870.6 979101296.9 975194552.3 722151437.8 645909240 773859623.3 352815980.7 519410620.4 964993659.3 885964207.1 477330342.5 1399574343 462145987.4 1528548084 704418227.6 864464826.3 421667762.6 555452206.5 1280464704 1228696225 735485434.4 744466586.3 531680087.7 505940668.9 1104217224 146361287.5 626627591.8 1049200373 1297905431 1259429176 499596895.4 1222665758 787672515 498531418.2 550188179.6 816856060.5 827617134.7 1155472068 1050909141 513614838.7 748998470.6 946973687.7 512460152.1 397198437.6 693962010.2 597349882.3 850114603.6 910563816.8 495486397.8 941212368.8 600520779.7 1717779599 882270929.8 756941360.9 693418908.6 1331475239 830266184.8 793326606.2 787137505.3 1085614140 1030389379 571138460.5 524138179.1 1037901798 725073824.8 1414244366 1054048831 633458759.8 845229030.3 152773376.6 786415046.3 128707658.6 1134340391 824433073.4 831897149.3 153309307.2 964063286.4 486233060.6 774673869.1 771966222.3 509940588.6 655430503.2 256.2362_257.4 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M_[-0] Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 256.2362 257.4 2 256.3113_255.2 5279023.8 4154325.3 6011370.1 5714932.7 5303402.8 4431562.4 2158388.1 4722839.8 5932869.6 13937229 8173335 4539522.8 5655613.7 3069543.4 4175736.9 5583259.4 6161133.6 6659863.5 8214562.6 10479748.9 13806475.2 5774170.6 1990605.6 4938633.7 7359626.4 6625872.3 6467851.5 6906831.2 6353709.5 7361679.6 7311154.3 6368911.1 9955944.2 9218554.6 3367771.9 5884938.2 7422911.6 6620284.7 2339441.2 9319155.5 716087.5 6602793.1 9699422.2 7118737.7 9827168.2 2662451.3 7006435.9 3824476.6 5849512.4 5884021.8 4335509.2 5153065.5 7966840.7 7632597.5 6283480 5871551.3 11734240.5 10123564.5 4751458.6 6535201.6 6909812.4 9044952.6 4705299.6 4857481.3 6421357.4 8814918.1 1760044.5 3809795.9 8093034.5 9914405.7 8231843.8 9593078.9 3444872.5 6454927.2 7077741.3 7188319.1 2077207 3546879.7 10902733.6 9528043.8 4950549.4 5312851.3 7316710.5 4919023.2 3497737.1 1232672.5 4698364 2994172 6000983.9 5994079.8 1995057 4382067.9 3970628.8 3439139.3 7141714.9 9286385.3 11650284.6 5713002.4 6104596.7 3962561.9 3969153.7 6122683.4 5837335.5 3038738.7 11352250.2 6014943.6 8071976.6 5980763.8 10742631.3 9591914 4271201 6453564.2 7696092 5469192.7 12878518.7 3412513.4 8850837 6823259.2 7499970.5 6998227.9 1607440.5 9069492.4 6153491.8 6110835.6 7122142.5 10110029.5 5304517.9 4506733 6601603.9 4830650.6 2397798.6 10228142.3 7431261.9 8055503.5 4364629.7 4122150.9 5161330.9 2992117.9 5896482.4 8687885.6 3248976.8 6259882.1 1983631.6 1957887.8 5398218.9 8729234.2 7989481.8 8551777 5110088.8 4422622.8 7374218.3 6825149 3845133 3009392.1 6702718.2 3421112 6589378.9 5502710.1 5006538.9 8193193.8 4456654.3 3046305.7 5447133.3 9717880.4 7213807.3 10659693.8 7821184.8 7317870.9 5914233.5 5016841.1 5932767.3 2455067.9 3375085.3 7108326.3 7026149.6 3637655.4 10484404 3194753.6 11621852.5 5375197.8 6563772 2926997.5 4391621.6 10402843.9 10035611.8 5978332.4 5752570.6 4088149.1 3981899.3 8867315.3 1032090.1 4790487.9 8391480.2 10236407.1 10398127.7 3571935.7 9732075 6490435.8 3757964 4441280.9 6633179.3 5377748.8 9492032.9 7300474.8 3374060.5 6018316.5 5856647.6 3324687.1 3054594.1 4940346.3 4603846.6 6872942 7078721.8 2940383 7794109.7 4495365.6 14255107.8 7745723.6 6116106.7 5818650.1 11150339.5 7100919.2 6439584.9 6284698.3 9089281.7 7960540.2 4227394.2 3909312.5 8084696.8 5762951.7 11447106.8 8068902.1 4606447.9 6484347.7 0 5922461.2 612839.4 9228186.5 6323503.6 6191066.3 783757.2 8028517.5 3594956.6 6172569 6137704.5 4100651.2 4741162.1 256.3113_255.2 - - - - - 256.3113 255.2 4 256.3278_255.9 0 993857.4 0 0 843587.7 0 519717.8 0 1034230.8 3717705 0 1194484.9 0 0 0 863660.1 641007.9 1254755.4 1214901.3 0 2186725.1 0 0 0 924516.9 0 0 840578.1 1921345.7 1192539.7 0 1373307.4 0 0 0 1524434.7 1474957.4 1347081.9 732835.2 1579420.9 178313.3 1142291.1 0 985183.1 0 869060 567079.1 719813.4 876280.8 1112810.5 0 776963.3 989482.9 1158300.6 0 0 2750817.8 0 0 1292567 0 857437.3 0 850285.7 1005051.5 1124311.6 0 0 0 0 1241514 0 729742.4 0 860927.8 0 0 574437.7 0 0 0 939574.7 0 0 177209.6 0 1792274.5 0 0 0 0 0 0 1610349.1 0 0 0 0 1902143.9 0 884269.3 0 566304.6 0 2706420 0 0 740704.3 0 0 0 0 0 0 0 0 0 0 522782.2 0 0 0 1404523.3 0 2313072.7 0 0 0 0 608171.7 0 0 971743 1034714.5 1208218 1130765.1 0 0 0 1440608.3 690927.3 1317730.9 0 0 938742 0 0 0 0 813416.8 793896.8 997198.8 846709.5 482259.6 0 0 1678390 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2568926.7 337333.9 359557.5 878195.4 502824.6 609051.6 1572725 1344234.1 1476582.3 1138358.3 499429.1 2415114.8 333207.9 669128.4 544601.6 520375.9 626591.9 365362.6 529324.6 1941669.6 516957.4 779650.4 0 1180511.6 466964.1 661667.4 969964.4 858410.1 0 541880.7 0 334549 1004029.4 995728.4 908735.8 857732.6 1233208.7 904612 0 297450.9 413185 0 791968.4 588742.7 728692.1 1292209.6 1435289.3 1397154.3 266022.7 871079.5 330701 900547.9 672691.4 2423332.2 261619.7 387910.5 500082.9 798893.9 1472704.9 1431654.2 464763.5 917314.1 2341193.4 259617.8 306930 1294253.4 2283961.2 815746.6 744073.7 813966.7 0 419758.9 402395.3 565691.2 1195667.5 490755.2 1255496.2 509097 1708613.9 750192.6 749752.6 992213.9 1364466.5 256.6286_41.4 - - - - - 256.6286 41.4 4 256.634_41.5 1150973.9 1027986.7 1112590.7 1375704.9 821268 536097.7 395162.8 415774 0 279841.4 378955.2 2258331.4 679761.3 626510.4 1130575.4 2229102.7 783073.1 704098.5 1405587.5 210211.6 1578746.4 0 772143 2191431.6 341582.9 3196945.2 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364525.5 613573.6 0 6163293.5 536887 546112.7 729516.8 457942.5 491417.4 476275.6 640069.7 489274.5 779369.9 599340.6 565893.1 0 1355871.1 0 0 2399438.5 0 213174.4 389419.4 152644.3 544724 493055.7 448020.7 814821.2 0 688007.5 244895.2 532466.9 766074.3 477497.2 599012.6 1581104 567895.4 0 3952692.6 428522.3 469424.2 0 0 417986.6 568780.8 520243.2 827234.3 0 1006543 1024821.1 288715.1 346274.5 450849.4 621716.1 524653.9 827544.6 251744.4 192055.9 0 582692.5 206137.3 262133.7 1241520.7 1030049.8 5486905.6 0 1369624 0 0 0 294157 700441.2 469244.1 664603.4 3068160.9 359276.1 973935.9 905174.2 569564.4 910185.4 767725.6 0 817627.9 2340454.8 0 1151660.7 229908.9 409491.4 2124279 507521.8 0 305553.9 1664443.8 1381418.9 371442.1 1436170.8 477959 289673.7 0 474215.8 276590.3 230642.6 0 98098.2 0 218278.9 286876.1 707783.9 613795.3 4818867.9 0 647942.8 2959955.6 0 0 0 0 0 0 412489.6 0 842801 324555 260878.9 471650.6 269829.8 644332.4 728364.5 804771 954192.8 331436.4 0 640212 456128.3 525005.6 6541687 430471.5 446136.4 418428.6 424485.9 0 895876.2 0 578711.5 1168637.3 701590.6 1063687.9 0 368934.2 412884.3 423891.3 1084639.1 534384.7 625174.5 421142.7 1375995.7 946863.7 1139685 610233.6 624906.1 1046761.4 1042574.2 717833.7 0 0 0 0 0 0 426519.5 130250.2 182426.5 399965.9 753838.9 804278 931846.7 0 1434902.8 1635534.5 1430218.8 900334 156699.9 666497.4 479397.2 318252.6 1137500.7 195966.5 436396 1124736.4 0 0 538694.7 1802452.9 0 628521 97159.1 5415186.4 179025.7 1460758.5 433930.1 24119.3 0 312389.4 979183.1 724812.5 0 584786.1 138339.5 285594.8 647879.7 0 0 0 1748169.3 256.9907_19 C18793 Metobromuron M-H Unique NA 256.9907 19 3 257.0126_37.8 1355659.1 2724646.2 4412552.9 4936673.8 0 0 0 0 0 682728.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76872.6 6678153.9 4893154.7 0 0 0 0 0 285787.4 0 0 604361 0 0 0 1795555.5 0 0 0 0 243000.2 354225.2 0 0 3288137.2 3556689.9 3601943.1 2874357.4 11861848.3 0 1225156.9 801910.4 0 0 1169176.9 0 1058018 0 790108.5 1149638.4 0 1305418.5 2746777.8 0 1443155.3 0 0 0 0 0 3374428.3 3228976.6 0 0 0 0 2317515.6 1008602.4 0 0 0 3085669.2 0 0 0 0 2139490 2673435.7 1979687.6 0 0 0 0 3683460.1 4161678.8 2733075.3 4355592.5 0 6174848.5 510001.5 0 1021168.2 0 0 0 0 0 1632156 0 0 943903.8 463195.3 449956.2 0 0 0 0 0 0 5025070.4 0 0 0 0 1896812 0 999217.3 1312669.2 0 2006202.6 2488176.1 0 0 0 0 0 0 940997 0 0 0 0 2155295 7470944.3 4441488.2 2512131 3444164.8 1772597.8 0 1359286.6 1827743.4 0 0 1641254.5 0 1731798.6 1215317.4 0 0 1413922 2368445.7 2109257.2 1894262.1 1515437.9 0 0 1278601.3 0 0 2303788.2 2214391.4 0 1450358.4 1661029.1 1434435.1 10878759.7 0 1644955 1385003.7 0 2408392.5 1352344.1 1204297.1 0 1628914.5 0 0 1449820.5 0 2772136.5 1068989.9 10416399 2558633.4 3604235.9 2275282.4 1971715.3 6423009 3607118.4 1629795.3 837678.4 0 1790465.6 1125141.4 1111411.6 0 0 1209429.8 3964992.7 0 0 0 1471389.2 0 0 0 0 0 758566.5 2697020.8 0 1504280.5 0 0 0 1439391.3 379884.3 0 0 1149086 1648119.4 0 1986033.2 0 0 0 1120182 2475261.3 0 0 6583678.7 5690236.1 3963974.7 3610820.8 257.0126_37.8 C06585 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl M+Cl Unique NA 257.0126 37.8 4 257.0619_37.3 0 0 0 1047028.5 62232.6 0 0 194984.4 0 435050.4 0 1482682.8 0 0 127966.1 0 0 553566.4 0 0 0 0 0 2499936.3 2258785.2 0 0 0 863456.9 0 0 0 1811863.7 0 0 1767143.2 0 0 0 224306.9 1963564.9 0 224290.6 0 0 0 0 64480.1 1227476.9 0 0 0 0 0 0 0 0 386719.5 835401.8 618154.6 256011.8 0 0 29878.3 89283.6 614690.8 19810 418005.3 213996.6 2547586.2 424545.6 0 1509835.8 2433788.9 0 0 327744.5 1025924.1 0 0 1220015.3 0 179873.6 769977.2 0 0 0 0 776155.8 1044143.7 1466630.8 0 324019.3 3870217 263803.2 0 2477589.9 0 0 0 0 0 0 0 0 0 0 0 1325393.4 0 811483.9 1858004.7 497807.7 632792.6 912617.6 0 0 206341.4 1883754.5 404312 0 880831.4 0 0 0 0 0 0 0 0 870833.6 0 147776.7 2216103.2 0 2270767.5 0 0 120090.4 491107.4 136276.8 875928.3 1034012 710809.5 360288.3 1329182.9 0 0 0 0 0 0 0 1718265.9 610209.8 0 436845.8 2275061.5 420597.5 0 261089 516511.2 0 318929.1 2282371.2 0 77020 0 92185.6 229176.7 558844.1 806059.4 794139 0 0 0 0 0 26868.8 0 0 0 0 0 0 220432.2 266169.8 962852.2 142549.2 174775.1 925016.2 884412 0 0 207911.4 341548.1 0 0 5573331.3 0 0 0 0 284074.5 267418.6 0 246281.2 427048.8 392091.3 5421060.9 862233.1 978326.7 0 337938.4 357314.7 237146.7 511302.1 217263.9 545928.2 199575.5 0 214880.7 0 0 612481.4 0 0 320823.5 0 312165.3 237120.5 519417.2 357366 0 0 447765.9 927535.5 0 5087310.9 0 254252 452289.6 0 0 0 0 0 257.0619_37.3 C04207;C11087;C14428 N-Benzoyl-4-hydroxyanthranilate;Orbencarb;Thiobencarb;Benthiocarb;S-4-Chlorobenzyl diethylthiocarbamate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 257.0619 37.3 2;2;2 257.0829_63.5 0 0 0 0 0 0 317985.1 0 0 77622.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589247.8 126935.7 0 0 0 224226.5 0 0 243939 0 0 0 150947.5 836272.2 0 0 0 96095.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187871.3 0 0 0 1271198.1 299940.7 0 0 0 0 0 0 76161.6 0 0 0 82379.4 0 0 0 0 76888.7 0 0 0 0 0 0 0 396826.2 0 0 0 779787.7 0 0 0 0 0 0 0 0 0 159652.1 0 0 0 0 158819 330299.8 0 0 0 0 0 0 200519.2 0 0 0 0 134817.3 0 0 0 0 0 0 0 158161.9 0 332927.3 202949.5 0 0 242588.9 0 0 0 0 0 0 0 118798.6 0 0 0 0 0 0 0 0 0 0 176624 0 0 0 0 0 0 80252.9 0 0 0 0 0 0 0 0 0 550082.1 0 0 0 0 0 0 0 0 0 190157.7 0 0 0 0 0 0 0 0 0 0 0 224122.2 0 0 0 0 0 0 0 0 0 0 0 0 42053.2 466794.3 0 0 0 0 0 0 0 0 0 345655.1 0 0 0 0 0 0 0 97422.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0829_63.5 C08465;C09273;C09283;C09618;C09980;C10268;C10352;C13633;C14115;C16929 Wyerone;Luvangetin;10-Methoxy-88-dimethyl-2H8H-benzo12-b:54-bdipyran-2-one;Peucedanin;Davidigenin;424-Trihydroxydihydrochalcone;Yangonin;4-Methoxy-6-2-(4-methoxyphenyl)ethenyl-2H-pyran-2-one;Lunularic acid;Hibiscoquinone A;22-Bis(4-hydroxyphenyl)-propanoic acid;2-Naphtylmethylsuccinic acid;Naphthyl-2-methyl-succinic acid;Catalpalactone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=NQZCQIDFBYCBAU-JXWPTCDWSA-N;NA;NA;NA;InChIKey=XLHIYUYCSMZCCC-VMPITWQZSA-N;NA;NA;NA;NA;NA 257.0829 63.5 3;3;3;3;3;3;3;3;3;3 257.0933_123.3 0 0 0 0 0 0 0 0 0 272114.7 2188445.8 212138.7 0 0 428981.6 0 0 0 0 0 0 955015.1 0 897082.8 0 0 0 1493653.3 196192.4 0 0 0 0 300656.7 0 0 0 632795.7 216744.9 0 0 0 0 0 0 301531.6 0 0 0 0 0 0 0 0 0 0 0 0 720778.5 0 0 2032751 0 0 1815712.6 0 0 796400.9 121762 210259.6 0 443300.9 0 0 0 0 453076.5 0 0 0 1161546.8 0 0 0 0 0 0 0 0 0 1085463.2 0 970160 213730.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512224.5 0 0 0 0 189526.2 0 1221015.1 0 0 0 0 0 0 0 0 0 166236.5 0 0 1096134.7 0 0 0 0 1845468.7 916071.2 0 0 0 48328.1 0 0 354511.8 0 0 0 0 0 0 0 0 0 1266403.9 144853.3 0 0 0 0 0 0 0 0 0 255330.9 0 0 0 201236.4 0 0 1176114.8 0 0 0 0 0 905721.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1022970.7 243545 0 0 1786062.4 0 918085.7 94217.3 0 0 0 35500.6 729640.9 0 1708729.6 0 0 0 0 0 0 0 0 1241665.8 85288.5 0 0 0 0 233392 0 0 0 0 0 263365.4 0 0 0 0 0 0 0 0 257.0933_123.3 C08766;C09551;C11075;C11723 Harrisonin;Spicatin;Carbetamide;Hexobarbitone;Hexobarbital M-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N 257.0933 123.3 4;4;4;4 257.1031_146 216158.2 156167.3 0 266406.4 89519.1 276729.1 261334 206938.4 397299.9 274054.4 323453.1 248918.6 187605.1 204881.1 0 203252.2 249410.7 169250.6 0 0 155071.6 0 295474.9 244786.3 209610.9 0 114450.3 204276.1 266700.9 198474.2 0 596542.2 0 0 140609.2 308269.5 129512.7 0 231419.6 142103.1 192871.1 0 235051.6 183391 220566.1 294553.1 0 205789 0 229890.2 178034 38345 0 152698.2 151559.6 172443.6 74930.4 218461.2 244444.6 325425.8 325257.5 0 0 0 166256 382154.2 223036 283439 266294.1 300451.4 152957.6 334766.5 90168.4 0 0 0 191521.2 170277 379345.4 214504.7 242966.6 301765.9 276370 107983.5 264897.7 209530.8 255003.9 108072.9 0 265186.1 370267.4 217627.2 216762.3 168581.4 0 0 277656.7 180180.8 308923.2 290375.9 0 0 0 255306.2 0 135757.6 307234.3 159925.4 387188.3 0 354066.6 0 248008.9 0 0 373119.7 161291.4 351250.4 212050.7 251595.3 93542.7 322299.7 391651.5 0 255926.1 139238.4 110799.6 322503.8 0 188293.2 244308.9 164723.6 237415 150343.3 0 167436.6 240449.1 119438.4 234613.9 268794.7 125012.5 184479.4 202466.7 199087.9 298690.2 338185.5 194764.6 185639 92062.4 162199.7 176399.8 174645.1 0 365026.8 203189.9 279651 95484.1 0 260136 187763.1 284070.3 264792 69550.2 151484.6 278048.6 208235.1 185176.7 0 222730.6 275798.1 180451.3 281714.3 295451.5 199504.7 0 0 0 226124.1 273884 127092.1 295332.5 284225.4 67858.7 401663.4 0 240923.9 246506.9 348945.7 355407.2 148446.9 295721.9 176485 0 0 259406.4 59268.2 0 223704.3 404361.9 0 0 282250.1 279496.2 196757.3 311723.3 111859.4 132664.6 127041.6 275371.9 0 286614.7 226529.2 228188.4 202450.8 185456.4 0 230485.3 293768.7 273516.4 189695.8 0 209476.7 29413.1 155286.5 214458.2 396648.4 286987.4 276965.5 186131.1 276776.6 0 0 226833.8 0 187846.6 0 313965.3 0 0 253317.5 226568.8 471407.5 291640.7 67011.8 129146.9 0 277625.9 257.1031_146 C00670 sn-Glycero-3-phosphocholine;Glycerophosphocholine M-H Unique InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N 257.1031 146 3 257.1303_41.9 0 0 0 0 271381.4 0 0 0 0 251990 0 463821.9 0 0 0 646664.5 0 0 0 0 286706.8 0 0 393157.7 0 0 0 475603.1 0 0 0 0 0 440436.2 0 0 776491.9 0 0 0 0 501321 861407.7 0 0 0 1336531.1 0 0 0 0 1471551.4 0 0 0 0 0 0 497428.7 710502.4 0 0 0 0 726874.3 295231.4 0 444481.2 0 982091.7 0 275544.5 828503.7 0 0 0 433154.3 484779.8 0 0 266187.5 352827.3 0 0 0 0 0 0 0 552580.8 0 0 114760.5 385322.1 0 390041.4 599717.2 0 0 0 0 0 0 616382.9 0 453636.6 0 270964.7 408506.5 0 0 0 0 0 0 0 0 414037.2 744917.3 0 0 753379.9 0 0 990105.5 0 0 0 0 128024 0 1428535.8 293205.9 613561.7 0 784041.1 407894.1 0 0 349625.7 604269 0 0 257401.3 632148.2 447818 0 0 0 0 0 0 0 409480.8 535089.9 382908.4 0 384817.1 358197.2 0 0 0 0 0 596844.5 0 0 0 0 344651.2 400228.1 306032.8 520753.9 0 0 613317.7 360017.4 1072857.2 0 0 0 0 0 693641.9 0 0 0 0 0 0 448087.9 0 0 0 0 0 0 1610441.8 0 0 0 0 0 0 0 0 563089.9 206117.2 361260.6 0 649609.1 1069800.3 0 0 0 356936.4 203451.4 834182.8 0 0 0 0 0 0 0 199056 741662.2 0 52549.3 565239.1 0 0 786156.2 0 0 0 1063441.7 0 0 0 293857.5 0 830622.9 0 0 0 498834.6 257.1303_41.9 C20521 Cyclo(Z)-alphabeta-didehydrophenylalanyl-L-leucyl;(3Z6S)-3-Benzylidene-6-(2-methylpropyl)piperazine-25-dione M-H Unique NA 257.1303 41.9 3 257.1394_170.2 417956.8 155102.1 90239.2 252461.5 483704.9 419460.4 432818.9 456100.6 353224.3 356733.8 424998.4 436889.9 200150.9 219688.4 291390.7 148888.7 436174.5 622051.4 209779.1 204949.2 416425 360747.5 349870.8 206601.1 401401 98383.3 142661.2 270638.8 488843.2 452241.2 213264.1 419225.8 296045.6 272634.7 314674.1 520821.1 412624 0 348471.4 358313.3 380576.1 445894.2 270562.5 362009.3 330562.3 450033.7 373683.3 334302.3 0 196995.7 139281 113279.2 192975.9 131374.2 429298.5 371763.7 465986 368961.1 316894.9 345414.3 400328.8 315134 326989.2 466999.2 275829.5 364400.3 481845.5 382834.4 458902.3 152221.1 429839.3 352962.5 568408.2 0 283785 163142.4 293333 329186.2 213968.6 467757.1 185994.1 466806.2 510804.4 466622.5 419568.2 312140.8 445948.3 225160.7 234353.2 268137.7 162286.4 193423.6 398387 97340.2 262917.1 452142.3 416546.4 192959.4 130393.6 459492.1 0 110308.2 194015.4 508249 0 329764.2 154555.1 456952 276604.4 276212.3 320514.5 273743.2 474196.8 271567.7 238303 447289.9 310844.6 233248.2 483437.1 480404.3 393251 316283 390839.2 95698.4 0 523571.6 218293.5 274666.5 215060.6 319613.9 374205.5 427457.3 150949.3 295710.7 0 0 196469.4 313546.4 447529.1 460705 478278 346311.4 462640.4 602418.5 379161.6 449156.4 193266 273583.4 225980.1 71108.9 365520.2 111070.2 333727.8 131806.9 184975.9 289915.4 428765.8 0 378274 396094.2 355468.5 389275.9 363812 416199.7 243875.7 261003.5 392992.3 251804.2 322220.9 366598.4 257115.6 267688.9 494342.4 259964.3 282598.5 256822.4 0 393322.2 254386.9 519197.8 441436.6 484155 513622.9 374240 392150.5 452643.1 443686.1 657419.3 470065.8 297721.5 433905.3 353533.3 374536.5 307465 296661 111496.7 101691.4 361038.4 110325.9 72486.1 174381 312947.2 447333.6 455975.7 504546.8 354239.4 152190.3 69917.2 308583.4 410632.2 308398.8 310022 371345.8 335807.8 111754.7 165129.1 497822.8 250674.6 283957.5 394848.3 370444.5 472652.1 99056.1 271782.4 202472.9 416837.1 397017.6 373509.1 413752.9 427837 0 458906.5 310655.4 472524.7 592368.2 339790.1 391162.4 298580.8 232724 332807.9 293898.2 426153.8 483976.2 150104.8 361320.6 408171 470279.2 257.1394_170.2 C04498 p-Coumaroylagmatine;N-(4-Guanidinobutyl)-4-hydroxycinnamide;N-(4-Guanidinobutyl)-4-hydroxycinnamamide M-H2O-H Multiple InChIKey=AKIHYQWCLCDMMI-VMPITWQZSA-N 257.1394 170.2 4 257.1394_51.2 171344.8 299120.2 454057.1 313336.2 383710.4 376084.7 1051226.3 668611.8 614605.2 652767.3 1069794 577113.5 168576.9 111951.3 94173.8 357275.9 405365.4 547681.9 827601.2 132931.6 711338.6 334484.9 938346.8 567132.7 213069 0 430051.3 1167035.6 542126.3 737047.2 505546.6 819178.6 420258.1 800371.4 248965.9 451458.3 1004788.6 0 620324.4 225234.1 385766.8 182863.7 392367.3 85284.4 671477.5 253750.5 665984.3 455293.2 0 488249.2 229476.3 542860.1 396104 853783.9 722494.5 439962.9 33910.2 670011.3 566378.8 1035255 497720.6 614917.5 471734.2 700763.5 861337.3 218264 811733.2 380328.3 500877.3 197291.3 719240.8 609483.9 472402.6 0 238567.1 363285 634330 374845.7 285159.4 387934.2 529254.4 311809.7 177494.5 266737.7 823747.2 907837.2 544525.9 194728.8 985851 774540.2 348854.6 610099.7 272171.3 32460.9 281726 192578.1 1163567 103634.1 373465.4 123398.2 370105 315077.1 650889.9 622026.6 0 13804.2 654013.3 247069.3 632945.7 569139.1 545608.2 586556.8 85991.7 0 291821.7 223056.5 622830.6 662291 203167.8 752114.1 582817.5 608655.7 75494.6 385979.1 1357509.7 564148.1 476834.3 487646.9 74697.1 434478.5 543478.1 957434.6 880523.3 661606.6 86180.7 0 671496.9 214054.6 402671.2 919413.7 500260.8 714220.4 342752.7 753861.5 240398.2 839033 497556.6 606211.5 345160.7 316141.1 637544.6 202007.4 367300 272061.5 933398.3 202064.7 458105.9 0 713913.6 296100.5 540082.9 300346.8 987751.2 504751.9 535130.1 1021424.4 579066.3 349454.8 1245038 56022.6 313410.5 351878.8 515321.2 388129.8 394644.1 608814.8 0 680664.2 534772.9 293708.1 1130103.4 717358.7 178685 623926.8 811939.4 550689 276679.1 533268.9 423282.9 421909.9 514118.1 360596.1 38408.7 93871.3 404895.8 519119.5 684531.5 694394.3 62718.2 77306.2 388635.7 208421.6 396325.6 952581.3 378945.8 681052.2 351166.3 913324.7 330580.2 442493.1 416399.1 410419.8 1364587.6 447524.7 665197.5 548769.3 882473.2 420594.4 559901.7 308558.5 59799.8 285893.3 207779.1 623350.8 332034.1 326709.6 786221.1 682955.5 231272.7 740075.9 0 1094913.7 844571.8 545306 543781.3 129924.6 861769.7 499406.6 310286.8 487164.9 341795.3 456200 301189 270863.3 327693.2 344204.6 348603.6 257.1394_51.2 C04498 p-Coumaroylagmatine;N-(4-Guanidinobutyl)-4-hydroxycinnamide;N-(4-Guanidinobutyl)-4-hydroxycinnamamide M-H2O-H Multiple InChIKey=AKIHYQWCLCDMMI-VMPITWQZSA-N 257.1394 51.2 4 257.1545_163 0 0 0 0 121367.4 0 0 0 0 96825.6 869857.2 106060.9 0 0 223382.9 0 0 0 0 0 94608.1 342357.4 0 905650.1 0 0 0 644802.2 96215.3 0 0 0 0 521670.7 0 175735.5 104611.8 0 0 0 463513.7 0 0 0 0 0 0 0 0 0 0 0 0 0 139578.6 49785 0 0 474050.4 0 16796.3 773932.5 0 0 573347.4 0 0 918006.9 359214.7 304350.7 0 379295.1 0 0 0 0 314132.8 0 0 0 584121.3 0 0 9965.6 0 0 71224.6 0 0 0 710886.5 18636.7 565315.8 172063.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288095.7 0 0 0 0 0 0 458931.4 0 0 0 0 0 0 0 0 0 329070.5 0 0 312290.7 0 0 0 0 985237.8 211406.3 0 0 0 0 0 0 106049.8 0 0 0 0 0 0 0 0 0 766301.7 200398.5 0 0 0 0 0 0 0 0 0 303940.9 0 0 0 212890.3 0 0 280284.6 0 0 0 0 0 303556.4 0 0 190268.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86298.4 114010.6 0 0 1045599.7 0 296275 435740.2 0 0 0 0 415891.2 0 316070.3 0 0 0 0 0 0 0 0 349358.6 0 0 0 0 0 82420.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.1545_163 C08402;C20044 Cicutoxin;Enanthotoxin;Oenanthotoxin M-H;M-H Multiple NA;NA 257.1545 163 3;3 257.1758_181.5 1706062.3 559944.1 440756.8 414027.7 1029735.5 1182609.1 572418 673129.6 1076160.9 1650848.4 946840.7 752501.2 776186.1 514435.3 627516.2 625861.7 719181.9 1165140.2 1011601.1 928275.7 1103548.9 1082091.5 681288.2 668028.6 1048196.8 574713.3 319277.9 1057832.8 1517040.1 1158924.2 761803.9 750889.9 1033310 572486.7 852507.8 840146.9 1101271.8 805719.3 885188.9 1278380.5 599051.1 900385 1515696.9 894628.8 1231773.4 1116824.8 434221.9 1123579.3 0 289089.5 385796.2 651893.5 539112.2 686917 1412600.7 978010.1 1200245.2 1044788.6 701543 614854.1 1030413.2 1693084.2 820874.5 973016.3 956464.5 1243760.7 681571.5 640787.2 760996.4 1491966.8 1371055 1422364 966337.7 812424.8 296299.6 324396 590515.3 751635.6 905366.5 1008036.7 678103.4 648378.9 1424956.8 777722.6 1248490.3 639749.4 1375209.7 748328.2 1027997.2 770455.5 507747 660749 753416.2 751778.3 955616.5 688183.2 1507116.2 466970.1 407101.6 520276.5 411188.3 307566.4 404630.2 966947 920225.6 641838.2 1130526.6 1036217.4 1262748.6 955035.4 925793.7 747215.7 1617613.3 506463.1 1167438.9 861042 1254827.6 546146.6 1124403.8 950128.9 446379.1 972825.9 1210716.8 436939.6 825650.3 1552485.1 1089147.3 919094.6 396217.7 784904.8 383969 1386319 1662683.6 1036827 755039.7 873837 793754.4 568472.8 818899 690217 722968.2 1385942 473064.6 873398.4 989321.9 1418336.5 983205.3 717574.8 683637.3 646686.6 573238.2 394083.4 575928.5 573870 1052095.2 961135.4 952542 593355.3 688526.8 1014119 1212471.8 874992.3 630114 910007.1 605555.7 1376630.1 1163713.9 1243309.6 1397710.9 711104.3 797128.1 619432.5 584457.2 664195.6 254474.4 1159505.6 604058.1 701105.8 1581891.4 1265035.4 1911189.2 785846.4 865840.1 1313482.2 776842.9 1071649.1 789438.7 471248.2 713031.1 1359122.2 1079028.5 1068012.5 912701.3 826840 1146405.7 856747.3 664254.6 372705.7 498199.9 459235.2 295063.4 561483.8 1265106.8 1090541 744394.1 1431785.4 1049848.6 583183.5 548200.2 967750 1010242.8 707909.9 1409639.1 1000308.7 843250.7 739943.1 1665760.4 619939.6 1096138.9 1071858.8 895390.3 1138953.2 272892.5 797485.6 900997.5 1311127.2 1251318.6 459002 883890.6 756735 827915.4 845654.1 762148.7 1121628.9 730508.3 857664.7 716986.1 1078707.4 1351129.4 1316003.4 470985.5 1353390.5 799122.9 342425.8 587266 362815.9 664412.4 257.1758_181.5 C14253;C14260 Dibutyl adipate;Di-n-butyl adipate;Diisobutyl adipate M-H;M-H Multiple NA;InChIKey=RDOFJDLLWVCMRU-UHFFFAOYSA-N 257.1758 181.5 3;3 257.2123_156.8 1089781.8 1487765.8 1347219.8 1290206.3 1835494.2 1615085.8 1586194.3 1766454.1 1652561.6 3199182 2199943.9 1425553.5 2093698.5 1231281.1 1886860.2 1593561.8 2307567.5 2148922.3 2859285.2 1992614.7 3149131.9 2174669.5 1586585.7 1546648.6 2259523.7 1295903.9 1441434.4 2959989.8 1734741.8 1992388.7 2191274.2 1901537.9 2559273.8 1658771.9 1468491.8 2033335 2408038.3 2077888.8 1281435.6 2502410.5 1141970.5 1397867.9 2874880.8 772249.8 2618825.2 1830663.4 1867146.7 1098340.6 1108509.2 1329633.7 1495312.7 1658330.4 1324180 1863958.5 1640430 1292109.2 1976149.4 2070168.4 2077634.9 1487032 1984394 3182315.2 1326218.9 1299852.4 1593407.6 2160865.6 1815951.5 1550466.9 1817071.1 2303085.4 3291984.1 4066430.8 2758412.5 1276958.6 1305861.1 1177178.4 1396078.2 2191974.2 1670468.3 2126211.7 1960173.9 1788223.1 2223616.7 1756313 1668693 1124514.6 2032464.8 1304793 1665622.6 1870133.1 1548512.5 1917929.1 1961543.6 1490514.8 2028658.3 1766609.2 2563366 1351428 1510083.9 1307491.9 1299559.6 1311157.8 804942.2 1900136.4 1940340.8 1385732.6 2469146.7 1806997.4 2372651.8 1752139.1 1606881.1 1632553.9 1955985.6 1610838.9 2406235.7 1747230 2321538 1556244.3 2403460.9 1779144.3 1086483.5 2256737.4 2004296.3 1070461.1 1807806.4 1660389.9 1416531.4 2002823.3 1749883.3 1825680.4 1246216.9 3043587.4 3380699.5 2586565.2 1327638.2 1724647 2267736.1 822733.2 1812844.8 2423958.1 2255204.6 2667261.7 1811745.4 1779225.2 2383230.2 2326367.9 1779273.3 2118593.1 1371790.5 1326824.8 1186669.6 1221558 1311294.9 1274969.3 2415217.2 1565441.2 1564783.6 1444536.9 1764001 1683586.4 1376389.4 1647095.3 1539095 2253928.4 2730029.4 2509615.4 2705040.8 1415720.6 2607402.7 2242243.2 2480648.2 1441954.7 1240974 1348072.3 1174133.5 1975721.9 2252376.3 1483150.6 2013769.9 1680887.2 3099169.6 2578065.1 1211827.5 2092105.5 2112684.2 1832559.7 2332606.7 1269371.5 1413588 2264496.3 1591490.4 1544427.1 1962285.2 3545702.4 2649432.1 1470922.3 1801890.5 1442403.6 1417493.2 1371288.6 1354515.7 1326786.3 1961731.9 2561612.9 1564349.7 1901801.1 1991481.3 1466970.6 2031555 1563317.3 1952003.1 2235702.3 2597393.5 2267616.5 1477364.9 1198476.3 2990150 1557977 1422688.5 1757786.5 2973262.4 2124671.5 1298287.3 1285189.5 2084574.7 2664933.9 2168725.9 1223037.5 1881562.4 1824583.7 1424809.8 3070045.6 2293184.8 1460206.5 1028826.1 1498066.7 1472332.1 2410565.6 1911029.8 2039900.2 1082828.7 3103599.3 2448834 1382948.1 1441357.7 1461270.1 1166663.2 257.2123_156.8 - - - - - 257.2123 156.8 4 257.2275_187.6 0 230592.4 196004.6 196412.6 0 0 0 0 0 0 268359.5 0 0 0 0 0 0 0 0 0 0 0 0 117937.8 0 305033.2 280635.7 0 0 231409.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215419.3 258676 180264.9 268013.2 277406.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313019.6 239598.4 0 0 0 0 96776.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261016.5 238567.8 236566.9 225451.9 256280.5 271520.1 0 0 0 0 0 0 0 0 0 0 0 0 0 145926.7 222802 0 0 0 170453 0 226259.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286319.5 241750.6 212278.1 255193.8 219072.5 200492.7 0 189009.6 0 0 0 0 0 0 0 0 0 0 192165.1 0 0 0 0 0 0 0 0 394072.9 263574.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184238.6 0 230284.2 224521.1 194680 153624 221704.4 243725.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209770.5 189206.7 0 0 223344.3 0 0 0 0 0 0 0 0 0 0 0 176914.5 0 0 0 0 314869.7 317245.1 207718.8 0 257.2275_187.6 - - - - - 257.2275 187.6 4 257.2399_255.3 46896007 36584225.4 49519651 48900466.1 46253398.3 38258774.1 21356073.2 41495821.2 49926372.8 118462812.6 71883777.9 41462863 50708550.6 27254584.5 40022042 48759164.7 54486416.6 63316094.8 72978677.3 88486987.1 122181357.7 49692827.7 20018021.7 43714531.6 66007127.1 57973264.8 54653070.8 63104364.2 59411446.5 69419348.7 70691092.3 59557239.2 85182723.9 83546700 31562030.1 55172836.7 66650445.5 59773303.3 25425458.1 80479572.9 9631816.6 58314505.2 90076647.9 61434087.5 78548512 26843576.9 61576300.2 36215190.3 51723470.5 51399002.4 38082192.5 44452247.8 69082819.6 68060028.9 55796495.1 50088937.7 103831056.2 84041008.6 41454622.2 58945789 62601356.9 82305451.1 41094140.4 45308476 58970360.8 80438772.8 17582686.8 32710685.4 70681519.5 86788284.7 77035079.1 81855909.8 33051974.9 55392117 60715014.5 60058283.2 18798892.5 33674047.5 91496452 84767350.2 47680492.8 49675052.4 67002678.9 45110370.1 34945011.2 13837451.8 44260838.8 28010725 52485667.6 53918649.6 20868333 39911911.2 36758802.2 32767099.2 62071812.2 79008736.5 101442102.6 54252532.5 53753569.2 34342150.4 36229908.6 52528173.1 51474357.9 28386758 97926235.5 53585283.1 68930782.8 55463230.4 91922462.7 82221516 37794188.5 59584755.9 66173789 49835483.8 109941516.8 31679106.9 74909777.7 59791641.6 68758466.5 62653821.4 16273610.7 79897077.1 58467047.8 54689575.7 67968196.8 91317256.7 49194590.1 41563631.3 59760644.8 47482172 25215468.6 87028386.5 68990587.6 76077781.3 43551077.2 41058719.8 49096376.7 18822645.4 55340497.9 73874410.7 30357125.7 56174870.2 19228492.2 18123264.6 48156814.5 72095240.3 68175393.9 69042811.4 42489507.1 37170485 61206203.6 61047999.1 36802074.7 28936130.6 57890815.8 31755439.7 57428576 49771944.4 46390941.5 65277690.6 41510461.6 29384663.8 49391772.1 85790761.4 64089848.9 63824718.6 70040184.1 67352799.3 50884939.1 45962213.7 56133371.9 24534858.6 37432211.5 67934966.6 63091161.3 32790107 98605068.4 32330961.7 109130230.1 49143594.2 60626811 29558552.1 37994558.5 91476615.2 88537372 54194123.4 52331026.9 36911917.2 34918715.4 77311541.3 9909053.7 43100918.3 73635058.4 92625135.2 90589005.6 34775001.9 86730962.4 55509664.5 34792385.7 38333820.1 57613324.9 57465074.2 83366508.8 74505180.2 35098936.1 52422581.2 66580708.8 35607285 29418636.2 50002012.4 42566997.8 56953177.8 62605091.6 34219162.3 66481967.1 41395754.9 122912395.1 63612420.5 53919395.6 47189261.1 92300874.4 59835337.1 56464502.6 55758175.5 78616632.9 73023077.4 40355634.3 37251973 73323470.3 50229797.5 101232605.6 75318361.3 44399041.3 59831717.8 10796136.3 55281556.5 8872855.1 80088672.8 57921565.1 58215185.6 10213866.7 68694379.4 34287527.1 54970901.4 54948193.4 36099736.5 46169624.8 257.2399_255.3 - - - - - 257.2399 255.3 4 257.2858_46.5 0 0 0 0 207479.2 0 0 196086.1 0 384869.6 232773.5 253938.5 0 298738.5 193896.3 702669.9 378945.7 331838.6 0 0 0 0 0 469412.4 0 0 0 275561.3 0 292135.9 0 0 0 0 131411.3 0 0 0 160852.7 0 187021.4 259756.3 0 243584.9 0 0 311788.5 146613.9 0 0 0 0 0 0 252837.6 0 254845.3 201244.4 0 0 0 0 0 251166.7 0 0 0 0 0 0 0 0 0 0 0 0 0 231445.8 0 0 0 866151 0 0 0 0 0 0 0 0 0 0 177942.6 0 0 177807.4 0 0 0 0 0 0 0 0 0 0 516513.8 0 0 196010 0 0 0 0 0 0 0 141404.6 0 487041.6 164947.6 260829.4 350238.9 0 0 0 0 306080.4 0 220418.5 0 0 0 92046.3 0 0 96148.9 0 0 0 0 0 256241.8 100348.1 0 409328.7 0 0 0 0 0 0 0 0 0 176015.5 213352.8 0 356822 180088 0 0 0 0 0 0 0 174019.8 184751.9 1014919.5 0 0 0 0 0 184352 0 427029 167479.2 282956.8 230890.2 220528.2 180374 167660.5 0 287802.5 224957.7 0 0 229857.9 0 282919.2 0 0 215621.4 339864.5 0 0 0 0 0 0 0 352056.4 224235.7 0 56065.9 0 805553.2 0 290405.8 266926.9 0 250624.4 0 0 0 0 0 246087.6 0 0 0 0 331693.7 205359.7 335808.2 0 0 183041.1 0 0 185495.9 0 0 211112.9 0 145234.7 0 0 0 382641.1 163291.3 0 0 0 0 257.2858_46.5 - - - - - 257.2858 46.5 4 257.8192_29.7 22292209.3 24997597.6 29674857.2 27250870.4 12556573.3 12429027.2 17608027.5 16392213.2 17945034.5 16292636 18832752.9 18303501 16113601.5 15762925.8 17417454.2 17419652.4 12988278.3 12553386.5 15475612.9 15704087.2 16114441.1 11837306.3 13633710.7 13527963.6 14028818.3 24014497.7 19920254.5 8188298.3 9439702.2 11380512 11535830.2 12925305 15401637.9 11670402.4 10815408.2 13428623.5 14078652.5 11832686.4 17048638.6 14901873.4 14741393.1 16154696.1 15230189.4 11481871.8 9576553 11277199.4 11515042.8 14415872.5 23598072.8 22567003.9 13781368.3 6520095.3 3317545 4889266.3 14109006.5 19801554.9 18158892.1 20323174.4 14872040.5 16904702.2 16354710.2 13910605 16086054.4 15448012.1 13508233.9 15944540.7 17534217.6 18973455.6 14963861.8 14882478.2 15153281.6 16838149.7 19475556.2 17881131.8 5370981.2 4230853 12739482.4 14968543.9 16246716.8 16941620.5 18897904.4 15101102.3 19325348.9 17631296.8 17512790.1 18124962.6 18783564.1 16858190 17558936.6 17799609.2 19235735 19587916.8 19580168.8 17016507.7 18822589.7 16356641.6 20826726 19377502.6 9107850.4 5056191.5 3810609 6261147.3 8488081.3 14648605.3 11264977 12516421.5 14131519.4 15914234.6 15005690.3 15555763.7 16857826 14686227.4 18473968.9 14980389.7 15051255.7 17830132.3 18649900.9 18957047.3 17576336.2 20736595.9 20007357.3 19318291.6 19674037.4 11940577.7 14675444.5 18013725 13760366.9 18025494.5 16965518.1 15960917.3 16034769.3 18713057.9 16298920 15720575 18367438.1 17966382 19839908.7 19724944.8 17861489.6 16997255.4 18755189.2 18090343.6 18969024.7 20777804.4 20166849.5 20228097.8 7911363.1 3991011.6 2094111.8 5994724.5 8622929.3 16682320.3 15620274.1 19025981.1 10093134.7 19321306.5 24093027 17140724.6 22339505.3 14507771.7 19728045.9 18256819.9 18223995.8 19562523.4 19290374 8781889 22174896.1 20370159.4 17591716.1 18698638.9 16978075.5 18806348.9 16771120.5 6040715.3 12094405 16097309.3 18473122.5 13899251.6 14206345.9 18092339.2 17023353.4 15068302.3 15891678.7 21926432.1 16384440.5 18883335.3 14201377.3 19463687 14179625.3 17350316 17731497.8 15165333 16550763.3 15215747.4 14264742 18619214.7 6451544.1 4483428.9 3359629.9 4310131.5 5689022.4 6982172.8 15199956.5 14976898.3 15826380.9 15770648.7 15131991.4 16439079.2 17654025.5 17419530.9 19099119.4 18390484.1 18240894.7 15797983.7 16971486.1 18034697.5 17710341 16985975.4 18480935.4 19483171.2 19560480.9 17240891.1 4120114.1 3630596.3 17225810.3 20527741.3 20843040.6 17532025.5 19592439.6 16507911.7 18103723.2 19136131.4 19182742.7 21119645.6 14538652.7 17643706.3 15139777 16715690.6 18021789.5 18084298.7 14804117.8 20281316.1 20854365.7 10161874.7 8823535.6 5728025.5 14795366.3 257.8192_29.7 - - - - - 257.8192 29.7 4 257.961_177.9 278753.5 176012.7 12998 50637.7 336359.3 335057.1 394091.2 305996.4 427246.8 269338.1 226221.2 351952.4 578688.8 560520.7 469907 413256.6 614465.4 301666.6 457945.9 370501.2 391786.9 283576.6 433047.7 262569.7 325521.2 98089.6 147121.7 201318.5 285431.5 403437.8 334906.1 260109.5 185931.7 282486.5 454018.8 163730.1 121425.2 319240.1 384302.5 125588.1 121667.8 130346.5 40712.8 395672 0 123514.6 139937.3 0 0 0 174859.6 204471.4 1433140.6 0 177417 238604.3 216804.8 255623.7 279939.1 224605.1 265971.3 236832.5 223296.7 256029 218646 229408.4 268990.9 197107.2 243399.4 224368.3 191457.9 229710.1 255221.8 313164.3 154840.6 0 224723.4 204006.5 249171.1 236265 246398.3 218739.5 220360.7 284083.1 244849.5 273400.9 255555.5 240239 219651.8 226279.6 251728.9 251380.9 282383.3 264277.9 258777.9 267685.3 173939.3 172455.5 264917.8 222535.1 0 76733.8 496678.1 101697 350204.9 232554.7 231442.2 409198.1 295090 286074.5 258766.7 309817.1 311595.2 544523.5 109375.4 381444.8 321753.3 111240.6 113946.2 349576.4 294711.1 25941.4 201812.2 45377.2 236319.7 244511.4 323228 480528.8 203067.4 272139.9 392149.5 334683.6 233765.7 447080.7 122696.8 0 177295.8 0 464866 339226.3 316368.3 341367.3 231353.9 401219.5 258172.7 214255.4 310581.3 120646 0 233512.1 0 0 345544.4 308537.2 149191.4 150187.3 332456.1 299587.5 414318.8 401595.6 229861.1 114291 600900.8 298375.8 355520.4 51676.2 153005.5 153643.1 335503 219309.3 228452.8 396177.2 519907.8 124321.7 685959.1 78861.1 350769.2 0 14270.8 0 314200.6 111029.8 174265.9 0 377915 515780.5 325675.1 223677.7 223189.9 389211.4 284980 222882.3 156038.9 191458.1 68600.6 168719.9 0 371308 0 0 65817.1 60315.7 259791.3 797271.1 243385.4 185622.8 157397 181208.8 405565.3 258046.2 103186.9 496077.5 0 363184.7 127172.8 243040.8 162282.8 139883.6 58899.5 342652.4 303904 298237.5 146632.9 7162.9 269289.9 331301.4 534265.1 325283.3 475552.8 114552.5 286853.4 369501.6 187119.7 383670.7 363615.5 285428.4 363588 387326.2 136839.7 94759.3 214414.8 121579.9 366981.2 0 100974.6 45858.8 394276.7 257.961_177.9 - - - - - 257.961 177.9 4 257.9743_190.5 6068140.2 1446390.2 1271346.5 1252142.2 1828245.7 1599512 1724513.1 1456454 1544828.5 1613683.4 1370085.2 1689153.9 2350985.7 2100203.2 2192348.1 1583851.4 2333119.8 1501931.6 1550929.8 1848615.6 1920951.2 1714012.7 1929417.4 1660678.9 1603978.8 1146651.1 1070255.2 1421942.1 1702166.6 1158513.7 1654568.3 1431543.6 1188626.2 1750922.2 1507695.9 1351220.3 1352789.1 1638798.7 1672466.8 1873090.8 2000269.8 1957197.4 1829045.5 1665014.8 1604083.5 1489589.8 1533104.3 1546658 1085742.9 1091307.9 991076.8 573038 610495.9 503557 1437081.7 1495120.8 1609201.9 1830170.3 2518657.3 1780799.1 1645426.9 966047.4 1239378.9 973261.1 1127045.9 1353078.5 1165168.3 1378420.7 1641677.5 1360058 982081.4 1356161.3 1608276.9 2458520.6 1061471.3 924920.4 2315163.6 2752256.2 2731204.5 2837844.8 1776603.3 2660128.3 2118227.3 2547542.6 1783506.7 2211640.6 1703487.2 2370059.2 2215514.6 2514712.3 1796719.8 1604763.2 1954582.4 2479429.7 2479441.6 1706325.5 1681401.8 904041.1 822886 605232 625368.3 621638.7 579376.7 1522199.6 1574226.4 2195922.2 2159206.1 1875519.7 1906965.3 1576096.7 1391837.1 1191176.2 1294175.2 1470774.4 999165.5 1834898.8 1462390.6 1584931.4 1965454.9 2226987.9 2069018.4 1249207.2 1845044.2 834147.8 1670653.5 2238340.3 3562554.3 2190476.8 2402363.4 1752062 2054184.8 1513648.8 1743298.7 1233612.3 2020548.8 1554910.1 2128721.6 2897131.8 2085603.9 3031269.2 1782371.6 1653995.4 1597909 1810596.6 1485735.5 899840.1 493530 460204 470444.2 319752.5 280403.6 730175.5 1625624.1 1649583.2 2946160.1 2442558.6 2479527 3002743.2 2813174.1 1808206.1 1943412.3 1640962.7 2176134.5 2156926.6 1227986.5 2157938.1 1963798.1 1988196.7 1133607.5 884247.6 2205024.3 1952306.7 1837588 810187.4 986638.2 875944.8 959293.9 1699807.7 1861315 1288598.8 1406686.2 2087320.4 2307965.7 2319219.8 2136190.5 2401490.6 1589223.4 2057752.1 1729460.8 2180677.5 2055378 2325461.4 1803928.2 1986906.2 1717100.5 1921913.4 420356.2 860512.3 313173.6 439518.5 521163.5 442355.5 1025732.5 1025902.1 971356 924900.5 879564.4 2710683.1 2680096.7 2827550.9 2568979.6 3297176.2 2104823.2 2296986.2 2518652.9 2374227.6 2053824.3 2439590.3 2457259.7 2027270.1 2162056.7 2499916.9 1151212.9 984188.4 1900444.8 1863014.5 1291226.7 1759840 2181958.1 1889363.1 2016512.8 2497759.2 1940070.4 1989930.7 1592460.5 1899122.1 2814177 2286416.6 1684425.4 1415058.3 1717682 1238730.6 1522852.1 898825.4 876921.7 724377 1471357.6 257.9743_190.5 C04327 4-Methyl-5-(2-phosphooxyethyl)thiazole;4-Methyl-5-(2-phosphonooxyethyl)thiazole;5-(2-Hydroxyethyl)-4-methylthiazole phosphate M+Cl Unique NA 257.9743 190.5 4 258.0519_185.5 911156.8 1120155 1200798.7 1135874.2 1216458.7 1225441.3 1274320.1 1260650 1322894.5 1321496.9 1135142.8 1236281 1267646.5 1249651.8 1321081.1 1313926.1 1247109 1162173.7 1191818.4 1187534.1 1234079.1 1237752.8 1276254.9 1169654.6 1205688.2 1182743.5 1158280.3 1176855.2 1212837.2 1188497.9 1205918.3 1212719.4 1113114.9 1239786.9 1216771.9 1176968.8 1207519.9 1222375.9 1285036.5 1262270.9 1290469.7 1328181.8 1271390.7 1325912.4 1292594.4 1237970.2 1318166.8 1325798.5 1244633.1 1260379.6 1187603.7 1180303.5 1055096.3 1032579.2 1186804.9 1200013.6 1237085.8 1286427.1 1356592.5 1272753.6 1217488.4 1209508.5 1294650.2 1214066.1 1271014.3 1256418.2 1199541.7 1265282.4 1246488 1222586.3 1199437.4 1225930.1 1261857.3 1279045.3 1121749.2 1098069.8 1258970.6 1251008.9 1264006.2 1351164.3 1163303.6 1254979.3 1202331.3 1295280.4 1219501.9 1285293.4 1273181.7 1289730.2 1223430.8 1222483.7 1205423.3 1270891.5 1262014 1293206.4 1312300.4 1221538.9 1337248.8 1113087.2 1087659.2 1117032.2 1138948.3 1056396 1128678.7 1262052.5 1152640.2 1206479.8 1267904 1241476.9 1302292.1 1252678.9 1272338.3 1168664.2 1235973.3 1248124.6 1236752.6 1260728.1 1153887.2 1187882.2 1263586.5 1271621 1305676.1 1184666 1260267.4 1107892.1 1238586.4 1242881.8 1278157.7 1244893.3 1202168.6 1235677.9 1272252 1206087 1194295.3 1193270.3 1295323.5 1166451.6 1309588.9 1344851.6 1217689.5 1178217.1 1358387.1 1330988.2 1283055.7 1284516.2 1302354.4 1216036.4 1090978.5 1071876 1167625.9 1082489.4 1202221.6 1111536.7 1226572.1 1244554 1238006.6 1217985.4 1229391.9 1230305.6 1317904.5 1216740.8 1219215.2 1202482.2 1294352.9 1238798.9 1117654.5 1196202.4 1214196 1188791.3 1216968 1210997.5 1320115.7 1265447 1311354.2 1122857.8 1171449.3 1127528.6 1157139.2 1271095.9 1301906.6 1280296.3 1294815.1 1277989.4 1331894.7 1344745.2 1281198.6 1294353.3 1229488.8 1301016.2 1257779.9 1269075.5 1276781.2 1286731.9 1327041.8 1258305.1 1209989 1299986.2 1048772.5 1182351.8 1066100.1 1151824.7 1193187.2 1201334.9 1224053.3 1206850.1 1212518.2 1280749.5 1206308.6 1248304.2 1283951.1 1280707.2 1209503.3 1264287.7 1221814.4 1262926.7 1299749.5 1222683.5 1240736.4 1290460 1270913.4 1293806.3 1274411 1298428.1 1256562.4 1193858 1239747 1213742.3 1156815.7 1299033.5 1272936.1 1261875.5 1275158.2 1241204.4 1210312.9 1299965.7 1324995.3 1249745.1 1275140.7 1266630 815138.5 1275457.7 1259052.8 1233495.7 1198140.2 1191541.4 1231065 1147384.4 1227751.5 258.0519_185.5 C13048;C18951 p-Nitrophenyl-O-ethyl ethylphosphonate;Ethyl 4-nitrophenyl ethylphosphonate;Cloethocarb M-H;M-H Multiple NA;NA 258.0519 185.5 3;3 258.1788_68 0 0 0 104631.2 79429.9 223806.8 121392.5 0 148951.6 378674.5 151830.2 162757.4 0 109038.5 143767.1 113368 81213.7 101164.6 468288.5 135981 307523.3 170348.2 146828.1 140912.8 264115.7 114206.5 134055.4 422294.8 195288.5 214927.3 92366 114841.8 137712.8 328652 103401.6 120164.4 141115.1 201843.6 183692.5 55958.3 82812.7 165182.2 0 99771.2 249556.3 308672.4 0 102462.6 161219.3 83765.7 0 135534.6 263587 130301.3 191675.3 54404.1 0 0 108390.3 211643.1 122626.4 288030.4 183890.1 70507.8 159217.3 160338.7 190812.7 119239.4 161963 158383.8 145324.8 157157 248965.6 242476.8 203362.3 147741.3 99210.8 300054.9 595224 190696.4 141223.6 222325.8 145661.8 134743.1 138960.3 133545.4 149090.2 84874.5 221468.5 61964.1 131249.6 159687 72834.3 128956.8 160410.8 482400.6 244563.2 78487 104255.6 0 113976.6 0 88209.5 216124 177106.5 82844.3 298768.9 146550.5 256863.2 113123.7 133176 235861.1 183109.5 88873 357810.5 81852.6 215663.4 0 153038.7 212262.2 115709.2 161068.4 0 111082.7 150381.6 211107.4 99785.2 0 51333.5 72109.9 0 226648.3 95691.5 214964.5 63179.5 0 102286.4 0 225553.1 181336.6 110016.1 149390.3 198068.6 46239.7 0 414186.5 370324.6 367287.6 140603.9 0 131990.9 0 92780.7 0 436917.8 94658.9 0 0 0 0 0 150086.8 83796.9 88111.7 140344.1 243895.9 224076.6 88944 297541.2 83599 0 154200.8 0 0 0 0 126483 0 224915.2 0 445519.1 108291.2 0 99760.2 136228.1 0 240008.8 160777.9 117577.1 160128.2 123386.1 0 0 0 354117 127961 145090.1 201352.4 99670.2 105826.7 93195.8 71929.3 197061.3 317244.1 208002.9 166948.6 147555 148370.2 198930.3 130374.8 202456.7 313501.4 184873.6 190114.5 309372 0 511854.8 134671.5 128117.3 220516.9 127630.7 149003.8 117472.1 131346.2 356473.3 127543.6 160675.6 264538 118955 0 156059.8 86306.9 55751.7 61833.1 368743.6 74439.4 128094.1 0 174111.8 119105.8 134294.2 132083.9 0 90282.7 0 0 86195.3 258.1788_68 - - - - - 258.1788 68 4 258.179_183.9 238446.8 0 0 0 0 243393.6 77956.6 0 129122 177003.6 0 314272 0 0 0 0 0 0 222537.5 0 119720.6 165398.8 186201.5 0 184752.2 0 0 160064.8 178705.3 278927.2 0 0 0 134747.1 239709.6 0 444245.3 0 193081.5 220759.2 0 0 303341.8 0 242763 380096.7 0 0 191803.5 0 0 0 0 0 268098.7 129951.6 0 0 0 277761.2 127731.4 0 326855.6 61006.1 0 248167.1 234892.8 304099.1 177310.8 305395 0 0 103901.1 221176.7 83987.4 0 293337.3 173374.6 201042.4 292018.4 196118.3 274828.5 274849.4 260931.2 325962.6 264913 165537.3 0 254752.9 0 41391.1 0 0 261142.2 0 75147.4 175686.3 0 0 0 0 0 0 177183.6 182830.3 0 232037.5 107594 321271.2 0 288123.8 237197.4 328367.6 0 143395.5 308815.7 345186.5 0 0 0 175356.4 0 0 0 0 151672.1 0 0 0 0 0 336600.8 214600.4 183080 0 0 0 0 0 329172.1 53810.2 166835.8 169695.5 112608.3 0 144056.2 0 0 181196.9 0 0 0 0 0 180223.2 218509.1 0 0 0 0 0 289813.7 0 0 0 393053.4 95817 0 278106 0 0 243737.6 0 0 0 0 0 0 142111.1 0 122446.9 0 0 0 127413.6 0 321360.8 204696.1 216493.6 0 183801.9 0 0 0 302041.8 0 0 0 0 148754.2 0 0 0 0 247444 0 0 247047.9 135548.4 0 246388.5 159076 361079.7 217379.7 356207.2 0 275718.1 0 216974 0 164438.7 0 0 0 235608.5 0 0 119760.7 0 0 279533.8 0 0 151780.6 379999.2 0 119011.6 0 0 0 153322.3 0 0 0 0 0 61873 258.179_183.9 - - - - - 258.179 183.9 4 258.2154_173.3 0 0 94259.5 92624.8 185435.1 280922.2 95472.7 0 253739.5 437909.2 0 0 197805.8 0 201182.9 54084.9 243682.7 283673.4 239878 0 275942.6 283000.5 0 0 249955.1 0 109302.4 303777.1 326644.3 0 0 85062.4 272213.3 166254.6 0 0 334516.3 279198.2 143002 0 0 0 0 98694.3 332497.6 0 70202.1 0 0 0 0 96576.4 135424.1 143775.5 0 0 118507.3 252853.8 234118.4 0 272826.4 411631.3 0 0 0 325798.4 204378.5 0 190164.5 291374 364840.4 386912.5 248104 146211.4 76617.3 111128.2 0 183491.7 158633.4 299370 172667 0 0 205038.3 0 0 186173.6 0 194389.8 114350.7 0 96810.6 0 0 0 232171.2 467105.1 0 0 96857.1 0 0 110633.3 153499.5 126107.4 0 392447.3 265687.4 410128 223766.4 0 0 0 0 214824.8 0 301723.3 0 0 0 0 191310 337217.3 108376.1 105279.6 0 0 107546.1 0 0 162410.8 0 366908.3 295559.9 0 0 328479.6 0 117521 289458.7 134955.3 0 0 184623.4 0 168114 161035.4 140105 112351.8 114514.8 97562.5 90548.5 94100.6 165195 341670.5 0 117862.7 0 69578.4 0 0 0 0 245773.1 295346.6 437724.2 266173.3 0 220115.4 173222.1 223188.8 0 0 0 0 231106.9 228799.4 0 448587.7 0 293288.1 235744.2 0 248241.4 167842.9 0 211858.4 0 0 0 0 0 169332.3 0 285573.2 0 146127.8 0 103813.8 0 126072.7 114814.4 296868.8 212841.5 0 132326 203304 0 207563.1 169191.3 182361.7 216969.6 0 258590.1 123442 0 261960.4 101415.9 0 135312.9 383539.4 0 127077.3 129630 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1018081.1 480129.5 2798637.5 1556920.3 689093.2 1338887 1160610.3 719345.2 1965807 929016.2 441153.5 1268783.4 258.819_22.4 C06790 Trichloroethene;Trichloroethylene;TCE 2M-H Unique InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 258.819 22.4 4 258.848_159.8 387566.2 156912.2 135769.5 190725.3 240543.8 329417.7 382713.2 302560.9 330944.9 247516.8 349545.6 331901 318946.1 236713.7 443237 332473.5 255392.4 341578.2 300532.7 384351.9 306079.8 277406.7 291398 437646.3 385669.1 157103.8 120832 340237.8 395382.7 382055.1 386994.6 369977.7 244732.7 266172.4 534876 322419.7 415010.6 401211.2 443808.5 284969.8 368898.7 305536.3 278619.2 258701.5 244639.8 303814.3 338199.4 249533.8 132909 142124 115719.7 149855.8 182441.5 209118.6 345153.9 339420.7 283556.9 356027.6 446256 370972.7 443648.7 514557.7 405951.3 261345.7 388259.9 493584.4 295995.3 331857.1 418939.4 456280.4 439016.7 257798.4 307871.1 385803.9 142837.1 170080.9 238428.4 388253.4 319295.5 350166.2 286226.3 400212.9 277244 229862.3 298689 273515.2 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5431613.6 749286.1 968997.6 5419238.7 4638737 4804531.8 5029651.7 5682567.8 3562081.1 4387815.3 5864189.7 5853752.5 5520995 1990156.1 5307625.4 5536271.3 5344371 5223968.8 5553245.3 5881935.3 4969808.3 6423869.8 2264260.2 2874325.4 950610.8 5934438.3 258.8911_26.4 C18767 236-TBA;236-Trichlorobenzoic acid M+Cl Unique NA 258.8911 26.4 4 258.9424_116.5 9160832.7 5072279.4 4752058.5 9116204.5 2516795.5 7206431.5 6839441 5154350.8 1587859 8579169.7 10743261.8 10822705 7013248.8 2221818.4 2883907.3 1802391.2 1956046.1 2424351.4 3940598.6 3833313 4120197.9 5961077.9 5877200.7 7306357.8 2909883.8 0 3671002.8 5775554.2 8814684.8 7139482.2 2068789.6 6407803.8 0 3013616.7 3515601.2 7153650.3 4102104.7 3987160.9 8986015.3 8980605.5 5131583.3 5942427 6507894.5 13634617.3 10249475.3 5338755.3 9403089.1 8972324.3 1021437.1 6095497.2 8553792.3 5285770.9 2209032.1 2760688.3 12803964.2 4256019.7 2248624.5 8825866.5 5498351.9 12226370.8 9578603.3 6111023.9 5302014.5 2909667.4 2618353.5 4834943.5 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627329.5 221735.8 644914.3 0 0 0 518656.6 438659.1 581903.9 582601.3 0 0 0 0 0 0 607585.1 532428.9 372559.5 669609.7 448894.4 468497.1 799327.9 320265 409119.7 578326.8 729742.6 554072.3 555918.6 201165.2 631752.2 547055.6 599499.6 497584.6 614692.8 383440.3 0 485115.7 0 0 684220.3 719639.3 726597.5 615670 0 268425.6 53665.9 629186.2 0 675698.1 0 338230.7 753298.1 224819.9 380023.2 255796.4 610838.7 693457.2 161395.2 0 0 0 0 176143.2 219184.2 0 344494.5 358546 0 333752.4 272451.4 428978.4 444948 347264.3 346984.5 218770.2 531952.4 367041.4 306799 313170.9 0 0 462634.3 385410.7 458509.3 356413.5 190301.7 644578.6 332975.3 266330.6 301043.2 405046 368421.1 273360.1 2652754.2 0 408697.3 0 342001 392323.4 182718.9 354631.9 345239.1 494199.9 390992.8 1383887.8 356442.4 394690.6 290793 184930.2 169622.7 0 0 186444.6 188565.9 346126.7 462848.6 440459.5 2842247.2 450651.9 447314.6 493215.9 249201.2 529655.8 598950.2 354131.3 378020.2 328272.6 292065.3 436422.4 332514.2 299271.5 154063.5 0 464648 196319.7 207759.4 308615.5 297464.8 188460.1 305128.2 228036.5 549496 336227.2 382448.5 496728.5 616124 183341.3 578736.2 318623.4 327072.4 252121.9 490689.5 593547.9 391678.9 258290.1 256542.8 0 0 465579.8 258.999_64.8 C16842 SQ 26180 M+Na-2H Unique NA 258.999 64.8 4 259.0084_38.9 1197304.1 1214039.8 21669709.4 15490435.9 0 17479545.8 7956070.6 1068925 2269274.5 1413239 2025550.7 4964354.3 29893877.8 2640426.3 5322726.1 1291885.5 1259684.4 1524868.7 0 1992791.4 3083541.1 16439756.2 7776036.1 10897506.7 1288547.6 22295651.3 24965093.7 0 20024271.5 2264687.7 2034298.9 0 0 2163179.6 4502312.5 32800.2 11513842.5 1281046.4 1027862 43746348.2 426803.2 5365713.8 5415727.4 1839182.2 10959.6 25798531.4 1317993.1 132608.5 10159959.4 14983846 3944685 1840553.9 5235604.7 3466135.3 6330869.3 14692162.7 39328504.5 41138475.4 6786922.5 2518672.3 4113018.3 2062661.5 12343181 1695186.1 3402305.9 897238.9 21107019.5 2263059.2 5723460.1 4574763.1 1636251.2 896112.5 2854388.8 32950093.9 14989110.4 15554305 2771885.9 4312514.4 4286226.4 2648173.1 882664.5 3657721.9 6619365.7 2456848.7 1510783.6 21958502.8 2337789.8 5648253.2 2926963.2 1682780.5 9234314.5 2075146 6885219.7 35221852.7 2057085.9 2645946.9 1633927.6 13637227.4 13986368.1 2110081.6 2802558.3 25878969.6 27356855.3 3927291.8 5142987.7 1619078.7 4776989.7 4752877.1 1168158 1304031.3 3565484.5 15318188 5256605.1 2596444.8 319304.7 3937163.1 1628761.6 2374266.2 1534538.7 99881 879252.6 3393821.6 368399.3 24185549.3 2031828.3 17777514 1065266.6 1301153.2 979540.9 721765.9 2645510.1 31342742.9 18675132.6 25099457.9 2160972.2 28772438.6 1872871 558913.3 1577864.1 2391882.1 1391179.1 3586273.3 1473146.7 15235788.7 2030408 15693227 17633744.9 26642903.2 1266840.3 3053725 11719581.6 3435308.4 32604427.2 6701052.1 901116.3 0 0 10003657.4 9133204.9 6485931 360645.3 0 631243.3 4453598.9 10850347 14843254.7 1958634.6 244726.9 20473199.9 153416.2 3883742.6 1838620.8 0 15880903.8 6525508 462095.6 829696 7223622.4 15617448.1 1742375.3 22011735.8 13314835.6 0 227079.4 22656742.6 8222338 1651690.2 1970321.5 14028620.6 0 92143.6 7108172.6 44598259.9 26056703.4 1467605 1512383.7 12556097.1 8259217.4 3050926.8 0 25600676.7 26566136 21217017.4 1169002.6 8649740.2 22276433.3 3757961.5 541731.9 7075052.6 67274.1 3379194.9 3281263.2 13948245.5 3348166.4 4997661.1 19160507.6 4135785.5 1522964.1 8604465.9 11684847.5 554053.5 681766.9 31428472.1 32008490 1725657.4 2516899.5 1534451.4 4025815.5 1500816.4 2955372.2 126608.8 3923125.5 10938359 0 348758.4 20806503.1 18467896.5 2334023.3 1760130.2 100663.2 2762468.4 630198.5 0 14877276 15125029 3091546.6 780666.2 259.0084_38.9 C10911 Bromacil M-H Unique NA 259.0084 38.9 3 259.0281_37.5 1682681.5 2085250.4 2228332.2 2019600.7 0 0 1905853.3 1883963.2 21190497.3 1421734.7 1520537.7 1585565.4 0 0 2342851.9 1375204 2316856.4 0 3711839.9 0 2741024.3 2186812.6 2870895 1683758.3 1641229.6 3024153.6 2989785.8 2864524.3 1469266.6 1587960 2743893.9 1268294.4 0 0 1710171.9 0 3372104.1 1565057.3 1305628.3 0 23243434.1 1232277 0 0 1588742.6 0 1643932.9 1436171.5 2028437.2 1805270.1 2741715.2 6356357.9 18354036.9 11712516.7 1928679.8 2866337 0 0 735529.1 278982.2 2083900 0 2399683.3 2013841.3 485270.7 3063534.1 0 0 542527.7 6438502.2 0 1033479.8 2576924.9 0 6117556.2 4271018.9 409809.9 1399403.6 3033993.4 1327260.5 3667212.7 1272164.4 1137216.1 0 1366541.5 2011361.6 1318640.3 0 1925714.1 1968785.6 669607.2 1960058.4 1171649.7 0 0 726394.7 438463.8 4227159.4 3308413.8 4959518.8 4191414 2557321.4 5194839.6 6459663.9 2433036.3 3453609.6 0 0 1245866.3 0 0 1038025.9 0 0 385503.8 0 3708663.3 0 0 0 1212171.3 0 2019015.7 3368925.6 0 0 3362559.6 0 97856 0 0 15522392.5 0 3938919.7 0 14465440.9 0 0 2607968.3 2455325.3 5119898.4 61715.2 888800.5 0 0 0 1944617.6 3005983.7 3418444.9 3438386 1841331.4 2492383.8 0 1008709.7 829449.8 7876728.2 3343667 1385051.5 226509.7 2428261.9 0 1499954.7 187854.3 612116.3 609121.2 2323042.7 0 15289907.7 3501045.8 3620887 93469.4 0 1846167 1787196.6 2215034.3 0 715568.3 2260533.8 1385389.3 2696880.1 3398279.5 532052.1 23027922.8 0 0 1179012 1472369.6 1104169.9 940618 10672146.4 864568.2 520796.3 987190 8971199 830918 836796.3 3403846.2 3603390.3 3501569 1676818.3 3426563.8 3122813.3 2886533.5 2426959.9 0 1179210.7 0 558832.1 0 361622.6 4450164.6 4233825 0 0 0 335812.1 0 0 0 0 9498563.1 0 8130527.1 3712380.3 2234001.9 0 19787448.2 0 0 0 0 0 0 0 0 0 0 0 142556.5 237337.1 413333.8 0 8600713.5 2512233 2515460.7 3813713.3 1855467.9 259.0281_37.5 C07649;C18532;C19687 5-FU;Fluorouracil;5-Fluorouracil;Ethychlozate;7-Chloro-L-tryptophan 2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N;NA;NA 259.0281 37.5 4;4;4 259.0644_47.4 0 31807.9 0 603239.2 0 823151.4 0 809235.1 0 1066795.2 0 0 0 0 0 0 895235.6 0 0 0 0 0 0 0 0 580824.9 1834178.1 0 0 0 1845004.8 470667.2 0 0 0 0 0 0 0 0 0 0 0 0 1245800.1 1160539.8 0 0 1079336 289860.3 19119.6 389343.6 0 0 0 0 0 0 0 1119009 0 0 0 0 1598760.4 1494196.2 0 792221.5 0 0 0 0 0 0 0 940906.4 0 0 0 0 382919.7 0 0 0 0 0 1298127.6 0 798971.4 0 0 261869.4 0 0 0 0 421222.8 342297.1 1153247.3 290131.9 1616077.7 456163.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516770.7 0 0 0 0 0 0 0 2336000.9 0 0 0 2120165 0 0 0 0 0 0 275865.9 0 0 0 429646.1 243135.2 1516807 1802658.1 0 132404 1822577.4 0 0 0 0 629220.3 1079606.5 803187.4 73690.8 2119190.7 0 1449855 0 0 0 0 0 0 0 0 0 437266 118618.3 0 0 1195266.9 942701 0 0 0 0 0 227601.8 0 0 0 885364.5 0 1840756.7 0 0 0 0 0 150760.2 124558.8 295415.8 359573.3 0 0 0 0 0 0 2659156.9 934092.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302358.8 1641536.7 0 0 0 0 0 272522.4 433353.9 327218.9 0 0 0 0 0 0 0 0 600204.5 0 0 0 0 1490781.8 351431.2 259.0644_47.4 C07817;C19530 Mometasone furoate;Sulfamethazine M-2H;M-H2O-H Multiple NA;InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N 259.0644 47.4 4;4 259.0948_69.6 0 0 0 0 0 351468.2 478932.2 0 437478.7 442837.6 0 531112.5 0 0 0 0 0 299543 0 333266 308107.6 417682.9 256705.2 0 494134.7 0 0 0 315913.9 0 0 0 452566.9 652233.3 0 349855 0 421336.5 0 0 419278.8 398163.3 0 348709.9 809906.4 523423.6 0 0 0 0 0 0 0 0 0 0 0 0 248395.3 239450.3 0 0 0 256914.3 0 354002.7 241629.2 292301.2 390833.2 445346.8 0 234932.2 311875.9 680942.9 0 0 254913.2 314677.3 0 337017.1 317914.2 225388.9 1169539.7 0 338703.8 0 273241.7 289987.4 264218 303534.2 358223.5 435679.4 241244 534901.2 2158480 0 0 0 0 0 6246224.8 0 0 76109.7 104939.6 102226.8 253949.8 292540.8 283346.6 374806.2 32361.2 338551.2 235893.1 0 229018.1 230154.1 145654.3 125657.1 223013.8 0 0 225258.1 104130.3 0 0 86224 0 0 232732.6 531652.9 0 176165.7 492866 0 0 0 259571.4 0 231532.9 123603.9 98798.5 423864.5 0 93519.5 193598.6 0 0 0 0 0 0 0 336325.2 0 666992.5 0 0 0 214798.3 51666.3 0 506251.9 0 297817.9 0 0 331368.5 38455.2 422841.8 122991.1 311286 0 0 0 0 0 0 140823.1 402947.8 0 1437903.4 125721.3 0 0 0 0 0 0 229576.9 0 0 0 296969.9 0 0 0 0 0 1888039.1 0 0 0 0 0 0 0 0 0 0 7520908.3 0 0 0 0 398710 0 0 0 0 0 0 0 0 0 0 0 0 329477.6 0 0 0 0 0 0 0 0 0 0 9263538.5 0 0 0 0 0 0 0 0 259.0948_69.6 C09302;C09354;C09363;C09379;C09485;C09983;C20397 Artecanin;Chrysartemin B;Canin;Conchosin A;Coriamyrtin;Isohelenol;Zinnolide;Pentalenolactone F M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA 259.0948 69.6 4;4;4;4;4;4;4 259.1187_142.4 419809.1 119717.3 186308.1 281262.7 205128.1 398302.2 147216.3 192213.3 143028.1 355930.3 419834.5 280674.4 284528.4 117793.7 338963.4 158641 294675.9 373053.3 192052.7 264102.1 126057.1 345121.7 283588.6 148354.1 377274.4 290254.8 142856.1 365851.6 185245.5 178374.1 320120.6 298179.6 111289.4 162595 218991.1 178491.7 260396 280981.6 326830.5 363555.4 403067.4 345566.7 223005.9 265970.3 316624.7 219972.2 252943.8 215609.4 157234.4 325397.8 161371.8 326361.3 280630.3 155096.6 299896.8 211042.5 80148.7 284455.9 257169.8 446848.5 164058.2 295127.6 239262.2 241133.2 155142.2 279262.9 316105.6 325165.4 187327.4 109402.1 210530.5 198353.5 364989.4 182525.3 144909.2 216615.8 151705 135332.2 292014.7 196410.3 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4008979.9 3002608.1 7433493.2 4135148.7 3372557.8 3233158.8 2931114.2 4508113 4984511 3998645.3 745545.8 582910.1 994947.2 1191839.4 986731.1 0 3461929.8 4165185.2 3845936.1 3231196.9 5169567.4 7211628.3 4102908 2913910.6 4541297 4404472.1 6281986.3 6314370.2 5447977.7 6531246.5 4560432.1 4764481.4 3994584.2 3160396.6 3092631.5 6446289.2 0 0 5698756.9 4674270 3503934.9 4727515.4 3999529.5 3722484.2 3631190.8 1381958.3 2652844.5 2890703.1 1486936.3 2309674.7 2729566.1 3491054.9 1284928.1 3188539.1 4015394.8 2040116.9 1268578.2 0 0 0 1661202.5 260.8731_38.2 - - - - - 260.8731 38.2 4 260.8871_31.4 2441231.7 8719072.6 2209399.3 1517604.9 2414759 2909351.2 1901679.5 2433855.7 2119039.4 1909580.6 1873875.6 1705092.2 2318116.6 2327462.9 2205598.9 2555380.9 2537934.3 2576105.7 2019597 2378388.7 1679112 1906301.1 2443606.6 2833147.2 1935515.7 1917437.7 2817479.4 1890147.3 2727456.4 1988656.8 1896960.9 2290178.8 1797172.5 1724948.3 1586544.2 2822851.5 1810438.1 2948360.1 2260687.9 2427138.6 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0 0 0 573041 1491476.2 811442.1 2470156.4 0 0 0 0 0 0 0 0 503736.8 0 832780 0 0 834256.2 0 0 1543393.9 1016138.6 978748.8 0 0 1474780.1 0 708259.7 0 0 1038295.2 3157375.9 0 0 488351.4 1203710 677044.6 1040634.6 899391.7 1643669.9 3400034 1746202.5 239086.5 776336.7 372743.7 0 1325231.1 1259409 838141.6 2436144.5 1766743.3 255343.4 3970672 0 2130208.2 0 0 0 0 0 0 0 973577.9 1298838.5 1026847.2 1424695.3 1533691.5 609324.9 2460694 0 288582 2702009.3 3847200.3 1126634.6 581962.3 1530161.7 1358528.1 189263.4 2251828.8 259183.8 639062.7 0 0 714486.3 0 838917.6 2064543.6 0 1441951.7 980614.7 0 1350906.1 1035016 0 4574495 0 0 1090071.7 581456.5 699079.4 1284110.4 714027.5 0 0 0 1436125.4 260.925_35.3 - - - - - 260.925 35.3 4 260.9393_32.2 0 2567028.4 3580073 2099470.8 0 0 0 0 0 0 0 0 1412764.1 1739024.8 0 0 0 0 588170 0 0 0 0 1465224.4 2827419.1 1930900 4501841.8 0 658201.8 0 0 0 658829 0 1540274.8 0 2026417.3 0 2172958.8 2510829.2 0 0 0 0 6017654.1 2119568.6 0 0 1679029.3 1616668.8 1597122.6 638811.5 1298727.5 0 1641145.5 0 0 0 0 4419150.1 0 0 0 1312509.9 0 0 0 0 0 0 0 3607610.2 0 0 732651.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3995932.8 0 2605405.2 0 2111287.8 0 0 0 0 1738729.8 0 1149241.6 2110036.2 1041762 1002211.7 1946184.8 0 0 1885475.5 2255022 0 313644 0 0 0 0 0 0 1730329 0 0 0 0 0 0 3688921.4 0 0 0 0 0 0 0 0 0 1257367.6 0 0 0 850376.7 0 0 0 3236212.7 0 0 0 0 3515556.6 3215914.2 2899727.5 3044963.6 0 2398979 0 1658220.2 920355.8 0 0 0 0 0 0 0 0 1745027.6 3415066.5 524351.2 4251268.6 3240224.8 2538236.1 0 0 0 0 2213219.5 1999982.6 1023950.3 0 4359163.2 0 0 1936148.9 0 1059984.6 0 0 0 0 2127267.1 0 2927596.8 3298608.1 0 0 0 0 644030.3 1902780.3 569080.2 810810.4 1087544.7 2134758 0 0 0 2250622.5 0 2097996.4 0 0 0 1843330.5 1392838.1 2573364 0 0 0 0 1931038.2 1166372.9 1576117.6 0 3371461 2641020.6 0 0 0 0 3039390.9 0 0 1635657.5 0 2169891.7 0 1002300.5 0 0 0 0 0 2042676.5 0 0 902339.4 6503013.7 2406046.9 759489.5 260.9393_32.2 - - - - - 260.9393 32.2 4 260.9797_21.5 9180751 3982824.9 4542165.4 4839687.9 12419092.3 8655405.8 12972141.6 12975288.9 10360511.5 8789584.5 10381169.3 13525266.5 9969284.1 9105405.1 14171643.8 10049158.1 11780782.3 8858705.6 8232342.7 11978535.3 12637606.4 16285401.7 11918738.9 11121593.5 10751739.7 4817014.5 5000822.9 8570599.1 16344058.7 9157120.3 12527708.3 13068898.5 8687285.1 9049182.3 11476838.7 11489314 8294288.9 11440067.8 13836379.2 10275069.9 7593702.9 11114669 10346591.6 11842677.6 8756302.4 11136794 9251365.5 10205407.8 4368708.4 4372374.1 5392728.4 4286262.2 5107622 4905927.4 9265832.9 9982825.1 11284417.1 10006393.9 10216055.1 10968313 13035211.9 8830046.5 11537032 11073864.2 16392429.4 9844015.9 11665852.3 10777741 10033862.2 10896682.1 5369960.4 14153520.4 10450514.2 13153942.9 4592281.3 5095908.2 16746628.3 12243877.8 10965581.7 11461326.6 8614078.6 16245548.5 12002821.7 10550512.8 10145802.4 12064398.3 10675088.5 12490993.1 10521983.3 9467017 13113036.3 7959867.3 9674663.1 13284031.5 8204474.8 12258579.9 9575316.4 5055503.8 5216138.5 4726617.1 5273518.9 5034018 5580659.9 13615407.6 9432165.8 10509416.1 11022615.7 9579736.2 9493257.2 13307394.2 14392029.3 10485844.5 11933767.5 11942162.3 10292300.3 10701502.1 9653161.4 11188234.8 10853984.8 9886438.1 15034194.3 10271134.3 9643167.2 6584573.4 9008366.1 11463595.6 7981254.7 12072250.3 10779046.5 15146736.2 11867404.3 8930661.7 9873725.3 9424560.2 7641153.7 10999852.2 12119861.9 4360130.2 10189435.4 9933955.7 10876583.1 9033146.9 16178239.2 11494150.5 10098782.6 17701480.2 7246406.2 8136749.8 5472268.2 4601435.8 6966639.2 5311203.2 11721647.1 9830656.2 7633244 4999001.9 9264731.3 12669235.6 9147778.5 10190233.4 10298754.7 9310305.7 8419648.3 8815460.2 7544480.6 8486203.3 8539208 10142248 11988375.3 14016851.8 12066759.7 8144032.7 9594308.8 7759285.9 5171466.2 10305900 8528382.6 13726792.9 12044416.7 11837150.2 10562129.3 8944314.8 11240420.9 10022343.3 15430260.8 9484539.5 16280170.9 8238189.9 20082180.1 8200998.7 10903849.1 10854905.4 9620155.8 10942205.5 13331458.5 15212333.7 8194382.2 6361676.4 6125990.6 3656342.4 5546958.2 5868456.2 11381207.1 11540669.6 10867180 11630973.2 16276768.7 14455766.9 12830519.6 5844993.6 12764399.8 12384901.7 9613257.5 12883324.2 10004360.9 13438761.7 10750165 11872113.5 10529006.3 11013756.1 10358627.9 12088883.9 5630028.9 6033800.7 10098272.3 11924393.6 11456316.7 12382277.6 11285171.1 15870579.5 9840936.6 10310288.9 10558767.4 8196202.5 3322207.4 9609567.3 11311029.7 12730557 9317643.9 11398237.4 9634777.8 8824915.4 11120662.4 6467559.5 6142512.7 3798852.6 7181945.9 260.9797_21.5 C00700;C02740 XTP;Xanthosine 5-triphosphate;Photinus luciferin;(S)-45-Dihydro-2-(6-hydroxy-13-benzothiazol-2-yl)thiazole-4-carboxylic acid;(S)-45-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid;Firefly luciferin M-2H;M-H2O-H Multiple InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N;InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 260.9797 21.5 4;4 260.9983_32.3 0 0 0 0 1311899.9 683132.4 4459186.8 3631399 1484885.5 2716264.6 0 1969816.7 396905.7 1199678.2 367614.5 0 1420523.6 793603.9 0 1610654.1 1529267.9 6765154.6 865253.1 0 2415856.9 0 0 0 3955093.9 0 1712247.6 6996408.6 0 2029316.1 1432553.8 0 0 3735513.4 278325.3 5846816.8 1836806.2 4826495 3966886.3 4417298.7 3893862.1 5578601.3 1358155.1 2978541.4 0 0 0 0 0 0 2029200.8 2600601.2 1643601.9 2166834.9 2647787.8 2158614.4 6018700.1 0 3626361.5 514058 7041048.1 2173716.8 3025894.8 1564481.7 2885951.8 2464764.3 0 1710428.9 5162385 2329502.2 0 0 1674562.1 4734984 8095544.5 5922815.5 0 2597290.7 1560012.6 0 0 3678804.1 4223626.9 1528788.5 4099122.7 0 699112.8 0 44432.9 0 0 1165072.9 0 0 0 0 0 0 0 3418230.5 2671874.3 3216750.2 1307450.1 3799894.1 0 7194906.9 0 0 0 0 0 0 0 0 0 0 0 0 1261434.9 0 0 0 0 0 0 954282.2 0 0 0 0 0 0 0 253565 1220303.5 0 0 2178958.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1831660.4 0 0 0 0 0 1387822.5 0 2403721.2 0 0 0 3521358.3 0 0 4072720 0 0 0 0 0 1840282.5 0 0 0 0 0 0 787642 0 0 0 0 0 0 0 0 0 0 0 0 260.9983_32.3 - - - - - 260.9983 32.3 4 261.0074_25.6 304780.4 2379856 343078.4 412607.1 0 0 0 0 1790122.2 0 4688392.8 0 0 0 388976.3 0 0 0 0 1289799.1 0 0 0 0 0 375850 383672.4 0 0 5864824.8 0 0 0 0 0 0 0 0 0 0 1312576.6 0 0 1566447.1 0 0 0 0 388631.5 346196 747788.9 567508.4 0 0 0 0 0 0 0 0 0 4792835.4 0 0 0 0 2214261.2 0 0 0 4101369.8 0 0 0 1149976.1 888316.4 0 0 0 0 430625.3 0 0 0 0 2138524.4 0 0 1229639.9 0 0 0 0 0 0 0 5008738.2 0 0 1867787.1 765623.6 206035 0 0 0 0 0 0 0 0 0 2950252.4 0 0 0 0 0 0 0 0 0 0 0 59639.3 0 0 0 0 0 0 0 0 1805227.1 4199421.3 0 0 0 0 0 0 0 0 0 944291.9 0 0 189588.5 1036288.3 2863557.1 2195679.1 3125597.8 5322008.2 0 0 0 0 0 0 636139.4 0 0 0 0 0 0 0 0 0 3862273.8 0 0 651767.2 0 62630 0 0 0 0 0 1526363.6 4695496.8 0 0 0 0 560173.2 0 1184625.8 0 0 0 187410.6 0 0 0 1123057.8 21515.3 782912 936754.3 4753652.7 574361 498468.1 0 1162281.1 0 0 368140.1 0 0 0 0 0 339965.1 0 0 0 330553.3 0 342908 0 0 0 379976.7 0 0 0 0 4194349.6 0 0 0 0 1461155.5 0 0 0 0 0 0 0 0 0 0 367977 382608.9 3662761 2106722.8 261.0074_25.6 - - - - - 261.0074 25.6 4 261.0412_23.8 7373792.9 6439907.4 6967132.8 7550896.4 13770797.3 14160889.3 11905471.1 12719774.6 11967336 10432198.1 12163271.6 10551177 11727064.3 13213674.4 12163165.2 11110341.2 11721605.5 16601464.2 13952877.8 12215013.3 9071148.1 12767536.8 9791021.6 12629270.9 12376715.6 7903044.2 7850224.5 11477460.2 12948239.2 11924586.8 14963454 13525023.2 10353059.9 7922535.3 22488292 8103537.2 13156138.4 11192787.2 15209350.2 14844605.2 8763985.6 10659025.3 13751096.9 11012353 8918264.2 13372025.7 12292182.1 14276729.3 7468780.9 7128577 7250874.4 6558433 7180710.1 6284542.8 14386927.6 12788538.6 11615579 13556916.3 11101875.2 11149814.6 17420640.8 16720811.6 8971155.8 12568651.7 14925687.6 13308337.2 13899340.2 10374216.1 12547588 12110427.2 17522012.5 12185455.3 8201510.3 12069422.5 6739725.7 6900600.5 10853610.2 9553657.1 10486828.9 13379088.2 9008916.8 12790745.9 11561601.6 10535772.4 12540858.9 15964276.7 14232942.9 8930723.6 13226183 10604181 15933070.1 9481510.8 13853308.1 11617182.2 10905226.4 8869585.4 9575731.8 7617536.7 7529630.2 7235603.1 7234126 6780640.5 6307691 8496084.7 7265058 8253138.3 16992733 11162519.7 9089545.3 11915732.9 13352573.7 10567986.3 12809843.2 11549269.1 10278729.1 10471662.2 14002879.5 14361442.2 11506017.3 11671950.3 13735915.2 15070475.5 15478829.5 7711452.3 11241098.4 10513944.6 18606045 12704764.1 10091946.6 12193326 11699779.1 9923888.8 15938091 15386234.1 11692019.1 9934613.7 18456719.8 0 11185026.6 9477946.6 13323198 10414033.7 12335407.1 11115057.7 14857209.1 11824745.6 7880236 8408917.8 7175165.8 6684823.9 7452777.6 6254328.9 11674492.8 13846163.2 11793745.8 14059500.9 10503108.7 10901066.3 10585584.9 13450941.8 10944420.3 15942626.1 9184616.5 10671336.9 16779790.8 15864827.8 7211128.2 9541877.7 8678813.8 9952373.6 9172237.2 11168468.3 10739656 7909446.3 5848578.2 13048266.9 9536368.2 14391606.3 9296836.1 13485430.7 9749929.1 11070051 11255527.9 10847174.9 16563584.7 13255981.9 14749765.2 10563636.5 14394781.7 15911854.3 13255840.1 10629408 13391986.3 19731516.1 12979220.2 11094277.1 9722878.6 9526899.6 7683999.8 8623682.9 8259372.3 8068985.5 14639626.2 9296442.4 10155391.1 15109703.8 9790135.3 13307731.4 11482543.3 6966815.1 8191502.8 7503684.9 13680257.3 17313364.6 12430354 10378529.8 11799363.5 9058821.1 7932613.3 11452620.4 11370680 11741263.5 8312422.5 8008485.9 10916103 15514393.9 13134500.7 12694399.1 10660364.4 15998034.6 10309525 15720574.9 9431053.2 10702020 0 11653474 15987608.1 14362183.1 8715016.6 13413997.9 12710678 19859687.8 13155630.8 7931669.2 8816443.4 10007781.2 8909894.9 261.0412_23.8 C09951;C16264 Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate M-H;M-H Multiple InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA 261.0412 23.8 3;3 261.0735_36.3 2878642.5 3973602 1767424.2 1316688.2 0 7122352.3 8779787.7 0 0 4650421.7 419644.8 0 0 379591.3 0 0 229010.2 0 0 0 0 585638.1 0 0 0 3443180.5 2194143.9 0 8176378.7 390724.1 1266548.5 0 0 0 0 0 0 0 0 0 0 0 0 0 83578.9 0 0 0 1195956.7 1350680.4 3675236.9 2078320.4 1298479.3 1276500 7965673.8 6626423.1 9726664 0 883626.6 0 0 0 1439043.2 1044807.2 0 0 1202629.3 0 1105269.2 966955.2 0 0 0 954180.3 1127366.3 1270078.5 8124026.9 0 0 1230058.3 0 1386443.4 1592045.5 0 0 0 0 1121712.3 0 981743.9 0 0 0 0 0 0 0 4994154.9 1204913.6 2815232.5 3935958.4 1253207.8 915006.5 7210147.8 935375.6 499220.3 986313.6 0 0 0 0 0 1349618.5 0 0 0 0 0 0 0 0 0 0 828400.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557542.4 5065613.2 2976074.2 2418835.4 2797379.6 4397266 4514927.3 0 0 0 0 0 0 0 0 0 0 0 0 343424.8 0 0 0 0 0 0 0 0 1387810.1 341109 0 0 0 425910.5 0 0 0 0 0 0 0 0 91753.4 0 0 0 0 270228.5 0 0 0 6299181.1 6096337.5 4050013.1 4514990.2 1063273 896262.9 0 0 678565.7 310194 0 0 0 0 0 0 5301156 0 0 324503.4 0 0 888400.9 0 0 0 1369262.9 1100672.9 0 0 0 0 0 5335751.7 0 8745742.4 3112346.9 0 0 327145.7 6266061 0 0 0 0 0 0 286085.8 2234108.2 3793846.3 0 261.0735_36.3 C00386 Carnosine;Nalpha-(beta-alanyl)-L-histidine M+Cl Unique InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N 261.0735 36.3 4 261.098_24.5 225600.7 0 169482.6 0 0 175961.6 0 0 184897.3 139211.2 141920.9 157429.8 157253.5 682240.5 0 142901.1 0 0 149764.5 155264.8 459031.5 0 0 3527597.6 0 0 0 0 0 147963.4 0 0 151022.4 163965.7 153502.1 455185.2 151306.7 0 149464.8 149217.5 150064.2 149573 0 396924.9 158427.6 168775 0 6989231.4 0 150962.2 0 197760 203758.1 234681.1 0 0 228901.8 225963.5 0 189365.9 7372957.1 218914.1 792939.7 0 221843.7 224756.7 774238.1 0 0 0 217810.6 212538.7 192882.3 0 0 0 210844.1 202511 0 0 202068.6 0 0 0 225781.9 0 208760.1 0 210683.5 0 191464.8 381083 210544.7 0 210342.8 205018.3 0 0 0 0 0 0 0 0 0 405045 344501.2 726149.6 412797 381845.1 0 406677.6 0 432781.4 408564.2 375582 1051869.5 408124.5 437075.3 389299.1 0 437064.8 408216 0 0 0 375273.6 366015.1 0 415263.5 387425 0 0 391862.2 453371 0 0 517160.2 387250.9 438168.9 0 0 0 423154.5 2090563.6 0 610829 0 0 0 0 0 0 0 273831.5 7407172.7 266706.6 256038.4 774570.3 266014.2 282316.2 281320.8 274087.2 286009.5 264563.5 0 275744.7 309968.9 264844.9 263646.1 288764 0 272538.3 0 259850.3 278667.7 297090.2 293364.8 0 271701.4 0 284207.9 320339.9 0 0 262668.6 0 0 0 531893.9 300706.2 300045.4 0 0 336923.6 334035.9 0 0 0 0 0 0 0 0 0 0 0 3884624.9 0 0 2400583.8 0 0 0 0 0 0 328392.6 0 0 0 0 0 0 0 0 0 0 476851.6 0 0 0 0 0 0 0 0 0 0 2618625.6 0 3869536.7 2357235.4 324711 0 0 0 261.098_24.5 C00884;C01262;C04138 Homocarnosine;L-Homocarnosine;gamma-Aminobutyryl histidine;N-(4-Amino-1-oxobutyryl)histidine;beta-Alanyl-N(pi)-methyl-L-histidine;Anserine;N(alpha)-gamma-L-Glutamylhistamine;Nalpha-gamma-L-glutamylhistamine M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=CCLQKVKJOGVQLU-QMMMGPOBSA-N;InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N;NA 261.098 24.5 4;4;4 261.1105_91.4 0 0 373528.8 0 135796.3 416625.9 261014.1 171143.5 504519.4 518441.4 230445.2 299687.7 521672.7 0 182458.5 153261.7 0 170931 272761.6 434275.9 351979.5 0 266005.9 191919.2 176453.8 0 0 0 1428330.8 226343.5 0 159332.6 417605.5 336570.2 0 451544.7 182683.8 0 167640.1 323137.7 460521 530798.1 279209.7 561852.7 597287.9 524651.6 8029520.6 134141.8 0 138736.2 0 0 74328.9 0 461721.1 0 85791.4 47869 467667.5 167405.3 6341669.7 137934.9 0 303643.3 0 362711.4 1097810 169001.8 573397.1 520006.1 8356.9 144676 237063.3 59260.3 0 0 162526.9 156642.9 3806.9 1846673.9 301004.8 396723.6 0 0 313422.2 0 283610.4 260519.7 5246342.6 582798.5 455901.3 251688.1 311375.3 0 0 0 177176.2 0 0 0 0 0 168152.2 0 0 295060.3 500739.3 0 390691 240916.5 0 188403.5 656483.2 159703.2 394701.3 207418.8 338443.1 223283.2 0 395209.4 0 355687.4 211285.8 0 0 0 141492.7 232239.5 305599.7 205107.1 0 0 0 186129.2 0 462720.8 7652088.2 0 429747 312980.9 235835.5 0 0 191224.6 260550.4 311633.3 0 0 0 0 0 0 0 0 1369019.1 65664.8 93800 97737.7 0 193364.7 142215.3 181227.7 63442.7 304427.7 213949.1 0 665575 187329 186168.8 101287.3 226929.7 0 100402.8 0 0 57401.2 105198.5 120115 180126.1 5994651.6 133041.6 4420815.8 163254.3 0 201926.4 94632 433587.4 0 0 108390.1 154974.3 0 0 0 375241.7 0 0 0 0 0 0 0 0 29392.9 387333.8 38699.1 93593.9 0 390770.6 24726.3 0 0 181603.8 0 0 128915.1 550301.3 169132.7 0 0 0 111979.9 0 0 0 71459.7 105866.7 0 52992.5 0 0 0 0 0 0 186559.2 76189.1 4950620.9 0 54667.9 0 4670267 122536.4 0 0 0 0 261.1105_91.4 C01683 Ornaline;Nopalinic acid M-H Unique InChIKey=UXZAXFPFSQRZOZ-UHFFFAOYNA-N 261.1105 91.4 3 261.1166_81.4 0 0 0 0 0 169900.5 78879.9 0 242172.9 111392.8 0 67800.9 0 0 0 0 0 0 45549.4 110705.4 0 0 64161.4 0 0 0 0 0 0 0 0 0 132746.8 0 0 107675.3 0 0 0 166163.3 424178.9 111023 0 0 115597.2 138376.9 0 0 0 0 0 1811701.9 0 0 0 0 57453.7 61406.5 0 0 0 84789.7 0 0 0 66126.8 0 45299.3 0 0 0 56547.2 0 67491.2 0 0 78971.4 47076.2 0 0 0 0 0 0 84566.4 0 57939 0 42978.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126765.6 117284.8 0 77860.9 121848.7 0 0 0 0 0 0 155099.8 0 0 113282.4 0 57933.1 0 0 0 0 0 0 0 0 0 0 0 0 0 335104.5 0 0 87546 99930.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202334.3 0 0 0 0 0 461351.6 0 0 371376.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1481.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130757.1 0 0 0 0 0 0 0 0 0 0 106197.3 0 0 0 133664.2 0 0 0 112309.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1166_81.4 C19528 Sudan Brown RR;CI 11285;4-2-(1-Naphthalenyl)diazenyl-13-benzenediamine M-H Unique NA 261.1166 81.4 3 261.1349_19.1 19665.8 0 0 570322.7 0 0 0 8161323.2 0 0 2178372.5 0 1417620.9 482820.6 0 0 0 0 0 0 0 964120.9 0 540413.2 0 0 0 0 1054421.2 1926832.3 0 4955415.2 818067.1 0 0 853800.7 883375.7 0 0 0 0 0 0 0 0 0 0 0 0 0 84241.1 220440.6 238066.1 224419.4 3671166.1 0 223790.2 197908.3 255394 214023.6 228296.1 145420.3 0 244851.9 213743.1 200160.4 0 183531.1 0 241582.8 208913.9 312988.6 220184.4 177018.9 224583 524721.3 142184.5 224512.9 144740 223215.9 231268.3 0 0 1244974.2 3141952.5 0 230822.6 0 212027.2 1041232.5 202216.1 188471.5 1758493.6 0 206885.6 319809.8 0 0 0 197653.9 0 0 748476.5 0 0 0 521415.6 0 0 0 0 0 0 0 6106876.5 0 0 0 0 0 7209109.6 0 0 0 0 0 0 0 740357.8 0 0 0 0 0 0 0 0 0 0 0 0 0 3124425.3 174755.9 0 0 0 2269259.8 0 0 0 0 0 0 443187.7 97934.9 92118.5 85165.1 92186 91575.1 245155.1 79204.3 75671.6 78289.5 244506.9 97325.8 93799 80731 89215.8 89390 95288.5 0 102146.7 0 99134.4 114628.9 110590.9 74833.4 73711.3 323307 93825.1 80297.3 546078.4 87381.9 6846681.3 80466.5 92176 81992.1 0 79738.8 71368.5 108515.8 0 8322651 93963.2 93885.7 0 0 0 0 0 0 0 25310.7 31986.3 209048.6 0 0 876711.7 0 0 0 7048880 0 0 0 0 0 0 0 0 0 0 0 0 10055.1 80949.2 0 0 0 0 0 0 38262.9 44444.8 0 3636004.3 8634.1 11836.7 0 64907.4 0 18635 5159.9 0 0 0 261.1349_19.1 C19537 Triethylene glycol diglycidyl ether;Etoglucid M-H Unique NA 261.1349 19.1 3 261.1494_79.1 225693.4 0 0 0 0 298951.6 0 0 0 358304.7 891203.3 35073.1 0 0 0 0 0 0 0 0 0 0 0 150743.1 174565.1 0 0 0 0 727427 0 0 78467.9 0 0 190924 19442 0 0 0 136744.3 604452.7 359416.4 0 424086.6 0 0 0 0 0 0 123792.6 192892.3 132917.8 0 0 0 0 0 0 0 225838.2 0 0 0 0 0 0 0 0 350675.7 295947.4 0 0 143269.4 346524.1 0 0 0 0 323183 0 0 0 0 0 0 0 0 0 0 196040.8 0 0 0 0 0 0 0 0 0 0 138587.2 0 0 0 0 0 0 0 0 0 0 0 146537.9 0 148544 182775.4 0 158338.5 0 202271 0 0 0 0 0 0 1771978.7 0 0 0 0 0 0 0 0 0 366728.9 398162.3 0 0 0 0 0 0 0 256729.9 0 0 0 0 0 0 298627.8 0 0 0 0 0 0 0 50983.6 0 724146.4 0 0 0 195570.6 0 340332.1 0 0 0 0 254540.9 17178.8 0 0 0 329382.3 0 0 0 0 264103.2 0 0 0 0 0 0 0 0 140384.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225430.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241376.4 261.1494_79.1 C18132 3-Hydroxy-geranylhydroquinone M-H Unique NA 261.1494 79.1 3 261.1703_84.7 308310.3 0 185250.7 0 77604.6 199455.7 105761.9 0 172144.2 504211.4 178501.1 89414.9 0 0 113396.7 115604.6 70411.2 144169.1 198754.1 157368.7 233334 301730.2 96089.3 70991.2 165352 0 92702.1 0 330078.4 207862.4 0 133174.9 113731.5 84448.2 0 0 195862 0 89614.3 160791.6 0 133484.2 355233.8 146314.7 254889.4 133840.7 0 111044.2 0 0 0 96307 117636.8 103092.1 268055.5 0 152423.3 241926.5 0 33385.1 160013.2 161946.4 0 0 95826.4 347216.1 0 86087.6 0 286253.8 179679 316285.2 208783.5 339653.7 110237.8 0 0 152129.2 130098.1 0 116983.5 277250.3 0 40598.3 73485.4 0 137686.2 0 119782.5 192501.8 0 74862.8 160087.5 0 93112.3 127437.9 368369.1 0 0 96727.3 0 65719.1 0 0 0 65723.6 219284 205017.8 267856.1 156560.4 0 84467.3 292587.3 76991 272277.7 127050.4 339933.1 68390.6 174125.5 109918.2 0 248711.9 128909 0 0 0 179325.4 79508.5 0 60590.6 98661.7 0 235441.3 204838.3 145401 0 57779.3 0 132931.7 122880.1 115302.4 377124.3 0 0 251688.7 188037.2 0 0 0 0 0 0 0 0 206300.9 0 108690.9 90938.1 76688.3 167935.5 165665 136105.7 105520.1 153707.2 197111 404742.8 152725.2 119776.2 219264.6 106820.9 74877.4 297980.5 59502.2 0 0 68175.4 162358 96364.9 371994.8 156482.9 427045.6 104937.3 103075.4 273706 0 163415 147908.3 166542.6 0 134018.2 0 112897.3 0 241412.2 204088.9 101923 0 0 0 0 0 0 0 256948.4 0 185192.6 218050.7 0 74318.5 183575 0 0 0 0 0 0 0 23599.6 0 0 0 220461.7 0 0 190178.3 281164.7 83307.2 0 92647.3 0 0 0 243554 249028.1 0 0 0 186619.8 193420.8 108632.1 0 250482.1 107039.8 0 0 0 39517.2 261.1703_84.7 - - - - - 261.1703 84.7 4 261.6306_40.8 295952.8 0 0 0 340772.1 707297.3 0 92934.2 0 2321972.3 2177360.4 630333.9 1170555.6 0 1941192 1264924.4 1090429.4 584331.6 909010.2 574199.2 694710.4 445459.2 0 781107.8 549527.5 0 63619.5 534704.8 667992.1 259675.8 1083184.7 406823.2 2171290.1 668683.1 0 643407.3 1142239.9 0 2137511.3 1158328.4 596427.5 1224806.3 1345720.5 0 2013880.1 1129758.9 905766 0 0 0 0 0 0 0 806085.9 358485.9 749219.1 714337.9 1804931.4 545123.1 1337257.7 1073033.4 1400699 1302463.6 584316.3 710616.6 177486.5 636319 0 1718434.4 1325995.4 854037.7 972425.6 487487.6 3560502.3 0 497149.1 1185466.8 583238.2 135072.7 703940.3 365952 661575.1 366504.1 0 1789071.5 0 1013223.2 519020.1 1071112.4 0 1700988.7 1611139.1 720767 151119.4 805635.2 0 0 0 1686962.6 1590720.1 0 0 686563.4 0 1172902.3 769994.5 1720302.9 618901.1 807747.2 512155.3 711294.9 0 339177.5 2038103.3 0 0 594710.5 0 389696.3 566248.1 2793147.6 0 0 691087 405903.3 1284617.6 0 0 536109.4 0 1145838.6 395666.1 912498 1617612 2114858.1 461394 0 0 384697.2 976174.8 0 878552.1 1204565.9 727516.7 928383 0 2971874.8 707400.3 2084552.6 0 0 639842.4 403544.9 613709.1 221483.3 0 681946.2 1489012.6 0 0 1674096 741594.5 0 1143519.2 0 0 0 2181442.6 1183380.3 375155.3 204590.8 129111.2 0 0 1803445.1 223118.4 1027285.2 0 0 266411.4 0 0 667380.6 1999339.7 1381903.7 693939 648884.5 0 181431.5 0 1392524.5 1603785.4 1306287.4 533196.9 0 1820775 0 0 0 0 2242855 690367.4 1232421.5 0 1890547.5 428421.1 797582.4 470770 3161005.2 645361.5 979655.9 1015245.1 2085027.7 1203799.4 661485 1475763.2 1167112.9 561180.4 0 166128.5 672223.6 0 0 1043496.7 608829.5 0 472889 772027.3 60740.3 715805.8 0 290642.7 0 0 522534.3 1038967 0 1386499.2 1290529.6 0 0 1499961.2 0 597645.5 0 346173.3 261.6306_40.8 - - - - - 261.6306 40.8 4 261.8484_30.7 5221540.7 1843175.8 4189329.3 2295971.3 2780321.2 4126513.2 2769236.9 2711980.3 2053848.1 1516583.4 2353768.6 1848633.2 2244515.8 1891378.3 2633523 2626459.8 1414418.1 1440837 1980721.1 2146285.4 2303704.6 2171103.8 2070535.9 1605406.6 1784653.9 3346596.9 3477091.3 2221233.3 2629613.3 2187181.4 1805485.1 1981879.5 2351763.3 2651058.6 2109973.5 2200009.2 2417031.6 1931700.2 1589112.5 2348098.2 2622840.4 2128558.8 2658168.1 2998977.1 1974687.7 3159373.9 2738325.8 2390858.2 4756169 3355811 5629498.8 0 5685044.1 0 1936809.4 2348127.4 2801604 1861300.9 2950629.7 2737980.9 4079417.7 1858850.2 2105002.6 1993457.1 2657054.6 3213036.9 3858660.4 1882042.2 2145775.7 1873555.6 2204965.3 2190059.9 2019690.5 2278107.5 4526091.9 0 1326493.8 1755877.8 2023354.8 1707405.4 2179068.1 2364199 2914391.7 2014707.4 2075002.2 2719870.1 2296929.5 2473615.4 1768643.8 1717774.8 2169779 2570364.9 1552914.7 2562808.2 2204635.1 2303715.1 2094952.8 3689704.4 3561000.1 5503790.7 2560101.6 3234738 3830088.6 2922309 3391433.3 1740506.6 2761811.1 1703286.7 1392547.6 1890333.5 3304600.4 2320203.9 2137756.8 2417040.5 1704356.3 1853027.5 1895848.1 2250316.9 2185614.1 2399974.6 2078049.3 1937033.5 2331665.6 4339035.5 2194477.3 2443819.5 2889814.8 2349347.3 2365847.9 1858558.3 2422963.5 2389533.6 2198190 2222734 2209386.6 2403659.1 2162420.9 0 1880755.4 2345300.4 2262798.6 2437875.4 2106655.8 2528848.1 2145965.4 2791808.5 6863003.8 5237099.4 0 3016122 3671663.1 2849032.1 1871365.1 2146264.7 2396288.9 2293307.1 2367155.2 2239008.8 1710894.7 1420339 2243553.3 2122611.7 2208625.6 2568804.6 2723179.7 2224172 2428316.5 2154284.3 2313414.8 2370283.6 2277014.3 2562596 1950269.5 5006671.2 4201708.5 2711407 2551524.1 2172569.8 2484707.3 2053433.3 2454179.1 2033582.2 2020779.1 2433428 3019105 2277759.3 2903979.3 2463944.9 2118243.6 2511008.2 2285852.4 1721787.3 1933683.4 1602871 2529362.7 2336952.1 5169082.5 6474444 1592463.4 6474696.5 3298894.6 6316842 1979230.8 2326996.3 2736945.2 2200625.2 2158718.2 2659406 1841059.1 3025967.7 1915362.8 1978261.2 2448850.5 1946633.2 2651218.1 2363469.3 2114274 2218601.9 1793897.1 1894666.2 2546944.8 2055703.7 4038638.5 3021485 2351479.9 1821153.6 2266350.8 1652343.6 2212859.8 2052581.1 2349419.4 1913146.6 2372781.7 2235089.5 0 2629128.7 2263525.8 2291894.1 2309645.6 2099508.8 2226293.1 2495792.4 2594957.9 3724334.7 2269776.8 3577667.9 2379684.9 261.8484_30.7 - - - - - 261.8484 30.7 4 262.0018_39.3 682180.4 2240442.8 594894.1 1468553.4 4030748.5 1624230 2095804.9 1307539.8 1544596 1927336.4 0 1471068.8 3138290.5 2616391.6 1660972.5 1128391.5 2371412.2 1720621.1 559831.4 1892912.9 2140590.4 2337370.1 1875071.1 679956.9 2629243.9 0 1183084.7 149721 2720187.3 228612.8 2393029 1945267.3 0 1347449.9 849054.5 0 495777.2 1764753.2 1457268.9 1659869.2 1991799.9 1524037.5 1113199.7 3284356.6 2490172.2 3472341.4 4522258.5 3758499.6 3179723.6 1685096.4 1699330.7 1436660.9 277587.3 1649285 1835586.4 1721847.6 2772107.7 2194656.4 2870195.9 2413910.2 3024308.1 705224.4 2548166.4 1695623.1 2321585.1 2247718.4 2928440.5 2862091.9 2515527.4 2490246.3 199628.5 2219198.2 2180151.9 3177723 2490585.9 2505425.5 2447059.9 2982970.3 2211579.8 2795642.9 0 3324332.8 2002349 1551641.7 2352103.3 2695536.8 2363163 1503988.5 2495845.5 809491.2 60332.4 0 915532.9 2893874.4 0 1146564.1 860546.6 0 1523342.9 1443063.8 3162584.9 5228816.9 0 1299448.7 3275951.9 1125583.7 1614742.7 1152799.9 770642.2 1465270.3 711044.3 2089758.7 1698819.1 891741 1734599.8 1800150.7 0 0 2122099.7 1765784.5 2107193.6 0 1470290.3 3347379 1235619.6 1241258.6 822371.7 432714.5 2345538.3 1084800.8 3164214.7 0 1619666.7 2741030 2647120 0 918856.6 0 447979.3 1239666.7 1760350.7 1813857.3 1909225.6 2114121.5 1816241.8 576690.3 0 0 1906753.2 0 0 0 0 0 0 0 1897271.5 3030201.5 1383725.3 2001976.3 1495793.4 2990941.8 0 1307006.7 0 1509262.1 1448832.3 3208201.9 0 2575328.7 3713890.5 429370.3 1771044.2 0 0 0 792753.4 2656101.8 2599445.1 1741401.5 0 0 0 1302017.4 781388.2 2607421.2 2660995.9 741321.1 1966538.7 1134031.3 1122635.5 2464234.3 675819.6 693569.5 0 1136752.8 0 0 0 781775.7 0 0 2467247.7 0 1175420.2 1288992.3 1431966.4 2190352.2 1841533.6 0 2512301.9 2451162 687149.6 1024737.6 857094.4 540380 2007693.9 3203072.2 0 2481963.1 3895684.6 3547693.7 0 0 0 1536688.7 0 896695.6 1454267.9 1496334.9 0 0 0 1254082.4 0 717034.4 0 0 0 1894191.8 2975168.2 0 0 0 0 0 0 262.0018_39.3 - - - - - 262.0018 39.3 4 262.0135_30.9 2938223.1 0 0 2942744.5 1022948.3 0 0 0 0 0 3864486.8 569468.8 1889940.1 0 1026589.4 1374806.9 5977786.3 0 0 7973690.4 572935.3 10187669.4 0 4123677.8 15920197.4 0 1398305.4 434887.2 13283292.2 7282637 81321.9 3252068.5 9859530.3 159160 0 8508674 78141.3 8862120.8 2140592.2 1697025.3 0 1022520 592618.6 1771269.6 3696734.4 693223.3 1427728.3 2228631.7 426275.4 1357994.4 0 0 4955066.1 2791728.7 22925150.9 2201556.2 1955772 0 615345.2 1905221.8 2759224.8 2944119.2 2592325.7 21756520.6 1204974.9 1701443.8 3350462.8 1584191.2 1397375.4 1450791.1 3000451.1 0 0 2242517.2 0 0 1243223.9 1894832 1527875.1 1980876.5 3808718.2 2679536.3 0 2587165.2 2761536.8 2863023 703542.6 1377766.1 1470273.1 0 1670618.9 1463032.9 0 0 1483833.9 1853859.8 0 0 3510564.2 0 0 5223880 2608248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2631414 21878.9 0 0 0 1887923.7 0 0 0 0 0 0 0 1032446.2 0 0 0 0 0 0 0 0 0 0 4022488.2 4051906.3 0 0 3947580.9 0 0 0 2207225.2 0 0 0 0 4172329.1 0 0 0 1411308.8 0 0 9865377.3 0 0 0 490771.6 0 0 1569563 2274596.5 0 0 0 0 2908674.9 0 0 0 0 841511.3 0 0 0 0 0 0 0 0 2789103.5 0 2613364.6 2811765.6 3075764.8 0 0 4406777.7 3064777.9 0 2414953.2 0 0 0 0 0 0 0 0 12287033.1 0 0 0 0 0 28502.9 0 0 0 5782890.2 1457899.4 2982037.1 0 0 0 0 0 0 186458.6 1766310.3 0 0 0 7157604.4 0 0 0 0 0 0 8823214.5 717656.2 0 275143.6 262.0135_30.9 C05655;C06047;C06048 5-(2-Carboxyethyl)-46-dihydroxypicolinate;5-(beta-Carboxyethyl)-46-dihydroxypicolinate;Stizolobate;Stizolobic acid;Stizolobinate;Stizolobinic acid M+Cl;M+Cl;M+Cl Multiple InChIKey=PAKGMMKOUIXEKV-UHFFFAOYSA-N;NA;NA 262.0135 30.9 4;4;4 262.0252_34.9 3208902.5 0 0 0 583802.7 1896570.7 1239248.9 1365770.8 1422361.2 3440215.2 1088323.5 702765 1190362.3 2137957.1 1260644.5 1072382 1732825.6 1057765.3 1846910.5 1226137.9 1047056.4 1296909.7 1038479.3 728679.1 765147.8 0 0 1270977.9 1488120.9 889841.2 1143896.5 1842607.3 1451894.9 841233 3625820.8 1252812.1 1013269.6 2966508.4 1566465.5 983778.1 904182.8 1885222.5 1000923.6 1587393.1 3038584.7 1806960.3 536623.2 1288834.5 0 0 0 0 0 0 1910064.5 1025026.4 3139987.4 714605.9 1073505.5 2584102.9 1462568.2 1505428.6 921952.7 0 1436361.8 1404639 1380538 0 1152848 0 1613256.7 1128090.1 851928.9 1176678.2 0 0 2832748 1475224.2 1133759.6 3670437.2 1352241.8 0 1191861.3 1015955.8 556988.9 1164158 1237021.7 2481899.7 2559122.9 1669140.2 1763195.4 1154753.8 980891.3 1993566.9 636074.3 946817.5 580620.4 0 0 0 0 0 0 3018243.9 0 3921995.8 1399581.4 1605176.2 985074.8 992709.1 1600417.3 1507718.1 2394511.5 1380903.3 721768.7 1373283.9 1112503.3 1151667.1 3286928.7 725147.3 946575.3 1347996.4 859544.9 0 1225404 943052.6 1837061.9 882262.2 1118019.2 661270.4 905902.6 1127782.1 1944291.6 2174474.8 1291113.6 711828.5 1650166.8 0 576869.5 3181400.9 1353712.5 1546591.3 1764314.4 1280585.4 1798268.3 970974.4 0 0 0 0 1145628.3 1092613.9 1378979 1129242.8 1393675.9 1739447.1 1553661.2 1151419.5 831381.7 789436.7 1103741.3 1331039.5 956436.3 732301.8 1614313.5 2439297.9 864927.5 1104194.2 753538.7 1190230.3 2013434.2 1109724.5 1119761.3 4134746.6 1394428.1 929915.1 1210625.9 4005171.3 1269990.4 1616108.4 2044760.2 1466829.3 1133958.4 1077271.9 1215233.2 1353744.5 1111947.2 1337859.1 1680839.9 1390287 1501455.9 1132801.1 1621294.2 1429523.7 1223454.1 1621379.7 1773515.6 4400266.7 0 0 0 0 1210026.4 1501079.5 972427.1 1129474.2 1463171.7 2122537.4 644408.2 0 2440048.9 2133835.5 575323.2 1937456.7 1255642.3 0 743360.2 1163962.3 877206.7 1468356.9 1966873.1 614953.7 0 2168358.1 1294634.4 1434924.8 1112471.9 1727413.3 1309270.9 2250135.3 4239351.1 1477023.9 1103468.6 2321113.7 0 295031.8 1640398 1746792.3 0 472323.6 1018015.7 2577775 1835841.9 0 0 0 941807.1 262.0252_34.9 C10924 9-Hydroxy-2-nitrofluorene;9-OHNF M+Cl Unique NA 262.0252 34.9 4 262.0766_159.4 272599.4 890305.3 773889.2 825258.6 237020.5 0 164703.6 184715.3 290546.4 240105.5 230828.9 338731.2 362696.9 421774.6 337227 433239.8 470174.9 459331.2 522355 488964 550384.1 581364.6 568030.5 549204.7 594911.6 815542.6 853777.6 540383.8 598390.8 550175.2 641552.3 667856.5 657226.9 677209.8 1233145.3 659885 686723.5 785126.5 829986.7 618587.9 497927 748750 744980 252934.1 188142.2 436143.4 284482.4 206952.9 956780.9 960831.9 342287.7 603156.3 787198.4 782981.4 262631.5 186367.4 374602.5 209787.9 322284.2 273570.4 334045.2 259813.3 248824.4 373718.8 273354.1 642162.5 264174.5 469946.4 329774 373614.2 500360.6 465139.5 437430 447644.5 756485.1 809220.5 444224.4 472010 491963.8 544822.5 457659.8 445811.2 697846.7 676770.3 647578.6 614374.6 560528.4 553695.2 648867 631471.2 1120636.1 724767.1 711383.6 875036.2 647842.2 824155.8 636083.5 851539 914014.6 726298.8 660336.4 755661.4 766464.5 304426.8 209957 222400.1 241306.4 262735.2 255578.4 297881.4 308896 306513.9 292017 440854.4 399725.2 326186.4 426871.4 438607.1 536025.5 469856.4 412136.5 449689.4 484725.6 744886.1 550220.5 383535 738335.5 523549.4 635347.7 525767.6 528171.6 483937.6 668813.2 577370.9 448771 1661449.1 992393 0 830927.6 183605 671499.7 879290.4 581056.3 630446.7 942351 653710.6 665039 671213.5 392670.8 99730.2 142905.1 202654.5 282475.1 374479.1 720272.7 300778.2 361203.6 387005.6 375855.8 389933.3 616926.2 423451.5 437674.9 481207.5 467157.9 708642.9 658221.6 519067.5 575128.3 543041 583386.3 556748.5 656040.2 145607.2 202706.7 533480 685654 824829.8 751143 552025.8 537857.9 656944.7 686567 666379.8 836231.9 648594.1 812349 1260017.6 1179128.7 791246 1154128.4 1180301.3 932781 937812.6 1122507.9 946014.8 369696.3 386333.1 103701.5 822067.9 914902.1 867219.9 0 0 0 0 140030.6 288197.6 0 278985.3 180300 101468 361026.3 302634.4 336034 298189.7 237215.5 424965.1 518654 389246.6 392235.1 470908.6 942143.8 876398.7 400044.8 406117.9 465938.3 482796.5 537694.7 514587.3 528125.3 525459 687199.9 590806.9 0 634156.1 672780.3 720188.9 585603.2 804125 676499.9 670799.3 648204.8 885995.8 914082.9 723509.2 693614.3 262.0766_159.4 C12798 Tulobuterol hydrochloride M-H Unique InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N 262.0766 159.4 3 262.6203_36.7 1789923.8 3977566 3892337.8 3625282.1 2102178.6 2746066.1 1310831.6 1115955.3 2480854.8 1541818.4 1113170.3 4888469 1424758.6 1616999.5 2806630.4 3011479.6 2335111.7 2568251.5 5502859.5 1702961.4 2494680.9 1321661.7 1181944.5 5886638 1463524.7 4324319.2 2998551.3 5530124 1477669.8 1629292.8 2858366.7 1071620.6 1718952.3 2511549.8 1233887.2 1565194.7 4697614.2 1598502.3 1194945.4 1840514.7 1698768.7 4612277.7 2885574.3 863158.7 1672883.9 2877010.7 2799867.2 1111287.5 2327777.1 2236523.1 4097367 4680253.7 6172023.7 5726341.2 1546342.2 1543711.1 1609727 1810708.5 1495940.4 2411875.9 2994122.2 2790528.9 1193843.4 1335616.3 2733532.5 2205539.4 3136996.9 1416152.4 1060912.3 1921144.8 2018722.1 1616688.3 2039961.3 1489355.3 5927947.6 5106643.1 1449829.2 2565441.1 2262322.2 1494458.1 2802434.2 1451744.4 2858296 1539199.8 1448995.8 2289992.1 1399033.6 3218441.3 2512987.8 1437956.7 2548969.4 2740948.7 2449280.9 1360490.2 1493223 2065310.8 1164147.6 4152045.7 4594177.4 3680582.4 5123294.4 6086787.7 5531967.8 1640720.6 1609990.2 1645463.4 3642148 1354548.1 2574108.2 2587240.9 1371655.1 2540085.3 1606099.3 2298420 1888357.3 1319140.7 1739863.2 1393538.5 1246505.1 1277871.7 4908884.2 1414344.3 1572596.1 5165530.3 3307736.4 1685914.1 3268492.6 1251096.6 1582418.6 2192081.8 1501713.1 1508363.2 2358640 2864385.3 1811758.1 1123049.5 3215112.3 2449886.9 1384013.2 2281271.4 3638697.6 1332645.6 4205981.2 2013622.6 3936995.7 2438448 2546794.3 1213603.5 3940527.5 4239634.1 1348381.9 1908410.5 6400920.2 2306038.9 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279118.9 311104.4 147110.9 434993.7 58484.7 87981 0 108383.1 168998 64266 233779.1 0 234053.6 48595.8 0 554631.2 73503.6 0 52999.2 709405.3 50322.4 77174.5 62650.1 202304.8 204038.6 222114.2 95243.6 233936.6 51743.4 146131 31388 0 0 0 59579.6 36201.2 596501.5 562893.3 690145.9 86449.6 116929.3 12011 244452.4 82223.6 551387.2 0 0 101579.1 841498.6 0 0 0 278343.5 667495.1 97189.5 0 167780.8 664359 6408.5 690892.4 388371.9 625581 20077.3 0 479624.5 0 0 133761.5 0 0 572396 0 188649.8 263265.3 66933.9 79507.2 392942.2 1595115.6 300661.8 0 261149.8 462521.2 146886 71500.6 65725.2 0 64118 49872.1 0 183311 63346.1 289678.2 143712.6 86352.1 156374.8 104171.2 159466.5 118915.1 69321.4 554896.5 824193.8 56771.2 101859.4 153905.9 117578.6 103835.2 173120.2 160782.4 80319.6 85906.9 0 151648 0 148336.9 75937.1 476843.3 65294.9 0 417589.5 0 0 104263.5 1234790.2 134557.1 101848.1 140740.1 1081610.7 644351.1 55732.7 335251.5 95048.7 95831.8 159621.8 88117.4 76051.9 89752 76404.2 69785.2 153116.5 58226.1 67647.6 68492.4 90814.9 76220.2 101292.6 96786 1017862.2 167870.6 112374.7 837348.9 0 184460.3 87975.7 90106.7 61241.4 197514.2 69058.1 216072.1 125275.5 46391.1 0 0 134149.1 225606.8 86469.1 0 79858.8 74138.3 892445.6 274740.3 1289116.4 124480.6 299633.6 262.8396_83 C02575 Pentachlorophenol;PCP M-H Unique InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N 262.8396 83 3 262.8603_48.7 536869 0 0 0 432275.9 540170.4 249054.9 494424.9 625067.6 424333.8 601458.4 414561.3 413755.7 981097.4 325011 387291 479310.6 880558.6 716690.8 351602 459492.7 676025.6 370324.3 417024.1 432636.1 592166.6 0 1003859.9 688510.9 775057.6 626790.3 602102.3 261968.2 513602.4 81556.3 336101 612830.9 391410.3 633145.7 287204.9 232985.9 432107.3 338596.5 378300.4 523662.8 646561 918169.4 498022.3 441922.6 0 0 0 0 1259946.7 353805.8 573024.6 469492.7 408048.3 306429.3 482353.5 547147.5 687920.4 675484.4 640386.9 567886.7 590832.4 483258.5 557230.9 355439.1 723893.7 539232.9 847992 481468.4 94911.5 0 0 382796.5 459991 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728149.3 735592.9 506566.2 820029.1 431277.2 603953.9 677028.9 286117.8 570895.9 275374.3 948986 356622.3 315826.7 271736.4 949001.2 312105.6 531645.1 280058.3 531256.4 272116.6 0 0 745464.3 711314.2 573019.4 316866.8 505392.7 283530.5 385248.3 556146.6 612288.3 568420.8 290258.2 433193.4 335223 458226.9 280475 400074.5 640807.8 0 529318.9 0 407150.4 0 596428.6 262.8603_48.7 C07165 Triclofos M+Cl Unique NA 262.8603 48.7 4 262.8719_154.8 618106.1 2052409.7 1579330.1 1332393.1 650492.3 773830.9 1057264.2 992496.5 1052637.7 517339.6 916495.2 861235.2 981046.1 869305 1043700.5 924685.4 1118424.6 1164333.8 783183.1 2321503.9 788829.8 757923.3 904451.5 1047068.8 1077018.2 1584303.8 1565351.9 1427449.8 1084545.9 1211176.4 1166510.3 1116298 926721.4 723821.6 795588.2 734907.7 896611.7 775659.7 989954.4 2551271.3 901905.1 2165023.3 519655.5 1786920 3259475.3 2666496 1609145.8 93726.7 2011307.3 1455502.6 1863205.5 1659651.1 906811.8 908489.9 1474557 3238734.3 1550665 731377.5 786950.7 671014.4 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8303165.1 6238462.6 6110725.3 7928486.7 7350176.3 5540939.2 6862596.2 2135493.1 10636696 7200883.8 10009955.5 3499780.2 2655871.6 2165971.2 5124158.9 6092019.1 7302421.6 7608407.8 5364056.8 4803035.5 5308748.3 6743899.6 5026972.2 4714819.7 13098480.2 7989915.5 262.9003_24.5 - - - - - 262.9003 24.5 4 262.9196_158.7 520221 424011.3 374198.5 333075.5 320384.8 502050.4 480186 327260.6 232951.7 660450.8 372560.2 436928 516287.3 482534.7 521117.3 460404.5 463659.6 627690.6 446066.8 437863.9 330226.9 400426.9 261444.3 487793.5 312108.8 383282 389469.7 370871.8 388692.5 386252.4 587647.4 209848 484178.4 372430.6 527860.9 373442.1 508557.6 279548 557690.8 771506.3 562727.3 706282.6 898779.6 706054.6 630976.8 285135.7 616870.4 634238 559056.9 474156.6 507023.8 305514.8 277366.1 323093.1 481610.6 487433.7 537667.1 496751.5 399794 464081.7 364236.6 319992.5 270658.9 327851.5 583305.2 244553.6 460763.1 440457.2 476980.9 412662 272733.2 307446.9 394934.4 493647.8 252110.1 462195.9 463916.6 484893.2 139923.2 433853.9 618803.4 388977.4 557959.4 513742.4 566683.7 701056.1 684412.5 590106.4 518557 459154.9 612221.5 724063.6 544471.4 744391.2 635334.1 756852.3 655766.4 358107 531786 380031.7 250467.1 244187.2 140632.9 364286.9 515840 513007.6 553590.5 297667 556483.6 517554.5 473785.7 200541.3 616944.4 315132.1 284312.5 596787 472105.1 541773.6 479627.2 548668.7 488618.6 280639 627772.2 354539.8 688207.2 409455.4 580773.1 620146.8 536539.8 532615.7 558336.8 548963.3 598239.9 468462.6 512782.1 526316.2 693916.2 427707.7 608234.5 552362.4 670323.6 500423.8 502584.9 538330.8 716564.6 383729.5 343818.1 287042.5 291882.5 322537.2 208376.8 250378.5 266348.8 490578.7 622593.8 508495.3 789808.7 565658.7 305524.8 489303 698740.8 555998.6 630963.9 212122.1 529436.7 487774.6 605486 706190.2 492829.6 546834 639685.6 627214.4 395433.2 243316.6 312657.1 541281.2 665513.6 522892.7 469827.5 432487.7 614760.5 256643.6 343929.4 607301.7 485950.1 425223.4 440204 567576.3 611962.1 516473.7 649867.2 567640.5 645134.5 342162.5 402610.6 561716.1 206711.9 415066.2 431401.1 337652.2 402317.7 423021.4 458483.2 603946.8 382537.2 370529.5 537603.6 234866.1 499236.5 507944.3 451515.1 619532.2 570729.3 131018.3 321821.5 582065.7 665736.8 334362.8 530302.7 442588.5 640079 287091 242746.5 368736.5 401138.9 535126.9 639270.8 512282.2 358525.5 311240.2 494582.2 750970.9 587534.8 682797.7 669693.2 583924.4 606678.2 388308.1 637984.2 526703.5 358416.2 782218.1 707751.9 522708.4 319826.5 384467.9 601197.6 262.9196_158.7 C19637 Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M-H2O-H Unique NA 262.9196 158.7 4 262.9203_19.8 215786.4 209151.8 187282 676478.4 1010612.7 174428.6 373883 340323.9 197817 222011.7 133267.6 271481 464864 187950.5 634875.5 83259.9 175702.2 742852.7 149511.8 732039.8 706770.3 155705.6 372648.4 134092.8 959352.6 182053.8 200832.1 445995.2 187623.8 128695.4 451395.3 150626 183412.5 183746.5 240453.8 159349.9 188837.5 399562.6 125074.8 183883.6 212428.7 179490.9 254539.6 220063.6 284896 598486.8 244280 272179.8 180430 181183 185953.1 36496.7 53275.1 177142.8 327286.1 763362.3 29098.5 181958.6 316032.9 511476.7 38271 33140.5 289957.9 11537.8 57190.2 392456 337939.6 71131.7 723035.7 333705.1 646352.3 732652.9 467230.3 292262.1 50151.6 38050.7 301488.5 511672.3 396671.6 654627.3 305973.1 25484.6 724111.8 527397.2 110234 540154.3 779734.9 494563.7 482040 169485 382896 650184.2 309029 53916.7 554196.4 90244 462563.8 70544.3 57250.8 59516.7 29993.7 67391.4 60161.2 858702.5 96942.4 105165.7 117697.9 444888.3 362600.5 831575.5 112628.5 39172.3 135333.2 444270.6 493475.7 305777.3 433181.6 554842.5 238236.8 676679.8 364673.1 92502.4 295790.5 81373.7 121048.7 515699.5 585358.7 893332.7 146925.4 430757.5 182703.1 295295 375682.5 196923.3 660034.4 140359.3 291294.2 53653.4 458617.4 696862.6 509759.6 340903.8 326395.3 417257.3 179296.5 167802.2 90403.5 45692.3 55472.4 105093.9 83351.1 105493.2 125711 531008.9 894821.3 295937.2 138066.4 185376.8 183006.8 131473.3 316934.2 131816.8 124296.3 304258.6 152102 195398.7 452247.1 376589.5 512531.9 372176.2 528141.5 123254.2 331470.7 100655.7 113036.6 263889.6 649816.9 169348.5 258402.6 794977.1 363917.1 322482.3 243128.6 293855.4 271425.7 158583.6 153074.3 166176.4 1178693.1 580430.7 270403 545100.1 265432 984351.5 370872.4 171367.8 135743.6 161438.8 109728.2 93977.9 98224.5 93681.9 812275 102895.9 148843.2 193208.7 735765.9 510377.6 116507.9 225317.3 89442.6 629295.1 182048.6 145029.3 123054.1 493619.6 140480.8 569453.7 215784.8 135051.7 180029.2 287329 78362 93239.2 529031.8 105726.4 269397.4 640429.2 748456.3 219401.5 455869.2 191153.8 186746.6 337420.9 244655.4 571032.8 178604.2 824800.2 169455 416155.8 242767.9 1012828.6 547650.5 132522.8 138627.7 82783.8 525463.6 262.9203_19.8 - - - - - 262.9203 19.8 4 262.9285_120.3 374536.4 582393.7 443706.5 494490.3 1210786 1681443.5 1545237 1266114.2 734955.3 973389.8 1066128 1663003.2 1602133.5 1471965.5 1814880.3 1466278.6 1215734.2 1441419.1 1415947.6 1212612 1570666.2 1799914.3 956357.5 1563412.4 702464 468918.1 454539.2 1147852.2 1731684.1 385971.1 1312996.5 1312527.4 1350261 1365702 1494012.2 1633102 1622578.4 1482735.9 1421647.8 1398998.9 1008219.2 1163123.1 1339841.7 1331166 797916.6 1428943.6 1406230.4 1659248.6 448434.1 435099.7 521681.7 453333.5 307494.7 224124.7 1265872.9 1441782.4 1363683.1 1024693.2 1798236.4 1678232.3 1320231.7 1149519.7 1747622.6 1160134.2 1254773.8 1194610.1 1018674.7 1191554.7 605405.4 1520458.9 1010184.1 1393028.7 1468300.8 1337147.7 370770.9 243550.2 1259692.9 1674824.7 1264967.1 1684109.2 1062300.9 1641394.8 1612872 1189786.8 1301148.8 1396967.5 1722687.1 1537904.3 862425.7 1626069.3 1544872.5 1591683.1 1227857.3 1641917.9 1384894.4 1339776.1 1524121.9 366255.8 383172.6 618041.6 519051 456822.5 523730.8 1857204.4 1442798.6 1103931.8 1564851.4 1433654.3 1639481.3 937335.1 1314796.7 1042095.7 1341533.5 1621799.4 1684432.8 1867432.5 1482090.8 1319999.5 969649.8 1080768.9 1301322.6 1115365.6 1675265.2 333813.1 1325559.5 1292887.7 1132584.2 1113697.2 1998540.9 962367.8 1627943.7 1650300.2 1624393.4 919402.6 1078284.2 1452049.4 1021831.4 1141447.1 902040.3 1559559.8 1703407.1 1122940.1 927821.6 1174351.5 1564626.6 1054491.6 301848.6 485122.2 336227.4 888096.6 643482.9 376753.7 816036 1073946.1 1366806.5 1265012.5 1481746.1 1550750.4 1278762.1 1849853.7 1722761.6 1552047.6 664120 1344240.3 1246673.6 569594.6 1230088.8 1248409.4 1089380.9 1245872.1 1792563.8 1923488 2109700.5 691317.5 421790.4 1707433.8 946406.3 1288278 1101120.2 1652459.3 1304682.6 336780.5 953309.7 1429669.8 1285554.6 816916 1441836.6 1259703.4 1837959 1225467.1 1067248.4 730095 1066355 477289.1 692296.5 1324763.9 597655.8 1418512.4 1049127.1 975759.8 755098.8 750626.5 1454016.9 1454054.1 1661292.4 1494372.4 1140352.7 795636.3 788271.5 1238898.1 872479.8 1124539.9 823565 1781077.2 1184963.1 1035982 679175.1 947211.6 1413921.7 713997.4 1367405.7 1573310.8 995291.7 982277.2 1845650.4 919769.4 1687894.8 1203636.8 808507.7 1362850.7 697350.9 1414103.7 1027506.1 920655.4 3189578.9 733296.8 972594.3 1492002 1345488.1 640451.5 828327.5 1089498.8 1185805.8 998774.9 782053.8 1103495.8 1292030.9 262.9285_120.3 C18244;C19120 24-Dichloro-3-oxoadipate;Dixanthogen;EXD M+Cl;M+Na-2H Multiple NA;NA 262.9285 120.3 4;4 262.9761_24.3 8835687.6 4164593.6 5031664.6 4530495.1 9375567.1 8745618.2 9276616.8 8190258.7 8891692 8888363.9 6970977.4 10958530.4 7562170.5 7746299.4 8762208.2 7602719.1 11162555.9 7917267.8 6960977.3 8558659 10718367.3 11557900.1 8055083 8111865.3 10409693.3 5242295.3 5101812.3 8876210.3 13401128.2 6372212.7 8494149.4 9189412.9 8267239.7 8170464.7 7215143.9 9022070.2 7284415.4 9328603.7 10135138.8 8027630.9 6360055.1 8998249.9 6937149.3 10420104.6 8490735.2 10596722.4 10384754.1 10124681.1 5395250.9 5488631 5155023.9 4251033.9 5474426.2 4423854.2 7024907 7364248.9 9643564.3 9417587.8 8296954.8 8616014.4 11082676.2 5814591 8751126.8 7564378.3 11305038.2 9717393.7 10597487.9 8711732.7 9999596.9 8534703.3 8060267.2 7580378.1 8912789.4 11198674.5 4610912.8 6607072.4 8826745.4 11148078.4 9841589.2 9385428.1 8257724 11692095.4 11545638.5 7524367.6 8820564 9654576.5 8787640 8555264.9 8643574.1 7748283.9 9522884.9 6433579.3 6755647.8 11319799.4 7679233.9 9285969.7 10042050.4 4902917.1 6085229.5 3827106.2 4979055.5 5945708.2 5546203.9 9797281.1 12499807.6 9305470.3 9773111.2 8549798.6 10625821.7 9823598.7 10221012 8286548.7 10724359.2 10515840.1 9308218.1 9867104.2 9183953.2 7411570 8418389.1 8024649.6 8608972.8 8833516.8 9372109.1 6117677.8 8694608.7 8392643.6 7242937 8806971.6 8012378.2 9336763 8116570 9181283.7 8722525 8343311.1 8701415.3 6935553.9 7820454.7 3010457.9 9632804.8 8707697 8594723.7 8488544.7 9592900.5 9393409.3 9189208.9 10833928.6 5459648.5 6266096.1 5706266.8 5819013.6 5926058.7 4927318.6 8403114.3 7247344.7 5987748.6 5781614.8 8996381.5 7455629.1 6811494.6 11212858.8 9046049.2 10594502.7 6797915.7 7649713.6 6620067.7 7183008.8 8613103.7 8984081.6 7734443.9 11261872.8 8270200.9 8959296.7 8806405.1 6455178.2 5057464.5 9287302.1 8633661.2 11188833.3 10918778.4 11567471.7 7624050.8 8744111.1 9106722.6 9307920.4 9831609.5 7353261.8 9399294.8 7594788.9 11331869.9 9167585.5 10421744.4 9133267.8 9937521.6 10382307.7 9631965.3 10082195.8 5043909.2 3245192.7 4787344.1 4339761.9 4406381.9 5843762.9 10988524.8 7968509.6 10812949.6 8870610.7 9387177.6 10701497.4 11269986.1 7263596.9 9653285.5 9098667.5 9970113.3 9521389 10355177.2 9378838.9 10155104.8 8021784.3 8344992.1 9212982 9124297.1 11437394.8 4997974.9 5165167 8033298.9 9379011.3 7764708.8 9915335.6 8385943 9501733.2 8978993.4 7706906.1 8462497 6697004.5 1697886.1 8789553.7 8818549.9 8750323.3 8794083.7 10475183.9 8763194.5 9700953 8232484.2 6070929 6837244.2 4619322.7 8116151.3 262.9761_24.3 C08461;C08462;C15650;C15651;C18876 Thiarubrine A;Thiarubrin A;3-(5-Hexene-13-diynyl)-6-(1-propynyl)-12-dithiin;Thiarubrine B;Thiarubrin B;3-(3-Buten-1-ynyl)-6-(13-pentadiynyl)-12-dithiin;23-Diketo-5-methylthiopentyl-1-phosphate;5-(Methylthio)-23-dioxopentyl phosphate;2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate;2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate;Noviflumuron M+Cl;M+Cl;M+Na-2H;M+Na-2H;M-2H Multiple NA;NA;InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA;NA 262.9761 24.3 4;4;4;4;4 262.9895_190.3 279870.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480200.9 365498.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026115.1 835266 0 0 0 0 347236.1 330420.2 334454.1 308005.5 301702.2 300696 293777.6 300571 306576.1 0 0 272143.2 395990.8 0 0 266645 317073.9 411875.2 319246.8 534709.7 476231.3 354388 0 73839.4 132867.4 110765.8 53044.6 105252.7 205670.3 327613.1 118695.2 227921.6 0 372496.6 518278.4 0 385588.7 516997.5 667351.8 660121.7 639903.6 522888.5 636662.7 559634.2 583708.3 213411.4 443742.5 205492 470889.6 490424.5 401233.3 196169.4 565977.6 310681.5 555556.1 403630.1 360615.4 298691.5 209565.8 0 330226.8 547328.4 205285.5 225723.9 539724.3 482811 736168.7 628646.6 619803 514007.9 439714.5 376805.2 196493 419794.1 220751.5 253955.9 496480.2 261364.7 254623 355881.4 507738.7 390453 282603.1 483875.7 60341.7 218843.8 461595.7 567627.3 502050.3 382083.1 342393.6 344048.6 321631.4 247912.9 248573 229265.3 181426.9 289714.8 374846.9 373003.1 455507.9 328801.5 486431.7 259874.1 317337.4 324446.6 329551.9 0 0 143665.2 300814.7 356737.9 141943.5 681638.7 317793.7 892188.1 584435.5 528230.5 729577.4 647923.8 200570.5 448794.9 375982.3 331518.4 462904.7 156329.2 0 355137.5 173607 216634.4 375988.5 369596.2 330191.8 264156.3 0 317869.4 381451.5 107384.2 270855.7 269923.5 361765.1 334625.8 326894.8 437765.5 331216.2 576152.1 497544.6 227724.3 433316.3 438097.3 522313.2 353157.8 419794.4 0 375463.5 265678.4 297436.4 3612.5 0 0 0 72676.1 0 188282.7 182800.3 136061.8 105335.2 159829.6 782832.7 736147.1 627648.5 742747.5 754134.9 550115.6 597401.5 661641.9 547915.9 479688.4 509548.6 417399.5 441479.1 492432.6 630584.5 287027.9 227034.7 348771.8 468198 200729.1 346956.4 398156.5 474295.6 324161.8 543161.4 307979.3 267532.8 340250.5 283125.7 427725.2 415339.5 166967.3 176990.4 266999.7 163207.5 249008.4 122304.5 0 195564.7 264036.2 262.9895_190.3 - - - - - 262.9895 190.3 4 263.0052_39.4 8490957.3 5949427.4 2531769.4 2236332.8 4693716.9 2154214.8 1661790.8 1431557.3 1707171 2237371.9 1947227.9 2564105.9 2106673.9 2262020.4 1589740.5 1371235 2240275.7 1407961.2 1915382.7 2172219.7 1922187.4 1774523.1 2429597.9 2324422.4 2147399.6 718284.6 581246.4 2319824.2 2307497.5 2160210 1761444.8 1336950.1 1843644 1426827.4 1028523.5 1716950 1744384.4 1858794.6 696509 1244444 3549312 1630713.5 1467897.9 3877120.9 3915720.8 4298242.7 3370934.3 3704539.2 781724.9 1812769 5376374 4498939 195357 109697.6 2362565.9 1556890.3 2401897 2217996.6 4578119.2 3407447.3 2474982.6 3129888.2 4546534.3 2325771.3 3853950 2757252.8 4256378.6 4061192.5 4784177.9 3962272 2244223.8 1788762 4539452.5 1206950.6 0 51601.4 2666692.8 4523485.9 2411265.8 1862362.1 3909342.9 2399630.9 2394499 2581107.2 1627689.3 2239786.1 2214070.7 2343193.3 2773997.7 769942.1 1157725.7 1817714.3 629506.4 1972755.9 2231757.5 2080784.6 2072846.3 1085928.2 761116.4 0 0 2199132.5 4965413.9 2544895.6 1669347.8 1654526.2 3137743.8 1132902.8 2610671.7 881612.6 3950844.8 1206947.7 2045210.2 590402.8 6668862.4 3105674.2 3903044.1 2208904.2 2372935.2 1241552.8 1244996.8 1256962.7 2275505.8 0 162406.7 1773315.9 2133078.7 1932059.6 467471.5 1639968 2163943.6 402105.4 1540089 2999745.9 1219147.5 0 807076.9 0 2314313.3 4174767.4 2465219.1 1716339.3 1421165.1 3235090.4 2548450.1 0 0 0 0 2427402.9 5858618.7 0 0 315809 727767.1 0 0 2574645.6 436546.5 1838512.3 1622714.7 2864206 2469524.5 0 745473.3 4149126.8 1737955.1 1199937.1 1778248 1983272.4 2062788.8 1213046.1 782482.6 0 0 1967082 2263193.2 1468255.1 1834697.6 2635212.4 462395.2 1692885.9 4049833.9 1546694 3824101.3 3251336.6 2995608.8 2728423.9 3415289.7 2037957 1902917 1983647.8 3718619.3 3779393 1933253 2158348.6 0 0 0 0 3660444.4 0 1621261.6 2995409.6 930592.5 2165740.8 2227003.4 1945154 1053034.3 5708460.7 1156018.1 806658.8 3103736.5 1918519.2 1447542.1 1781783.8 3455924.5 1551215.9 1613214.5 1756477.5 2082727 1907208.7 0 0 1115589.6 4004369.9 5926127.5 938913.1 1685695.8 1835961.7 0 0 720962.1 1243026.2 0 1146856.5 1870037.2 1916019.6 2553643.4 2757980 1831482.7 0 4296619.2 0 0 0 2467373 263.0052_39.4 C00036;C03548;C03981;C14081 Oxaloacetate;Oxalacetic acid;Oxaloacetic acid;2-Oxobutanedioic acid;2-Oxosuccinic acid;keto-Oxaloacetate;trans-23-Epoxysuccinate;2-Hydroxyethylenedicarboxylate;enol-Oxaloacetate;enol-Oxaloacetic acid;2-Hydroxybut-2-enedioic acid;CBS 113A 2M-H;2M-H;2M-H;M+Na-2H Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;NA;NA;NA 263.0052 39.4 4;4;4;4 263.0383_25 640628.7 1951150.7 4012033.2 2371119.7 3591562.2 2551781.2 1887598.8 4088554.3 2820284.8 2812048.5 3370888.9 2544567.6 2891963.8 3216824.9 2889642.3 3433809.5 3220848.7 4307487.9 3659676.7 3403835.2 2780116.3 3187240.3 3340960.7 3117724.2 3691527.1 2475240.4 1972246.3 2816189.6 3199176.8 3322128.4 4469392.8 3702305.9 2778576.5 2160506 6508474.5 2515320 3417690 3222633 2763424 3735842.5 2984184.4 3127143.9 3297281.2 3126090.8 2600397.4 3034291.9 3887945 3802560.4 2446943.4 1812572.4 3169363.9 5605757 2098949.8 2364279.4 2892204.6 2801528.8 2514365.4 3220227.6 3176233.1 2870914.4 3094638.1 4061757.1 3222587.4 2978818.2 3387088.9 3706141.6 3450297.3 4370522.5 3389843 4034081.9 3762640.9 3476178.5 4052044 2783523.5 2422419.8 2475996.5 2115882.6 2372231.3 2244922.3 3034343.8 4653898.5 3831674.9 2583040.3 2818641.1 2746542.2 3501473.1 3041376.1 3516420.4 4689643 2017150.4 3148259.3 5552625.1 3225499.4 2732620 2154453.3 2449421.1 2812213.1 1817238.5 1791585.9 1978761.3 1724318.8 1894981.3 1357000.2 2183084.7 3095942.6 2362513.1 3890862.4 3080207.6 2901339 2626226.5 4459904.5 2181748.7 3469604.1 3490338.8 2799878.3 2724340.4 3264306.2 3304796 4830721.9 2975115.5 4427940.2 3838013.5 4593478.1 1885682.6 2866400.4 2615685.9 5286459.2 3363683.3 2734274.1 3392924.2 2438164.6 2738108.8 3835109.4 4359630 3004172.3 2960377.1 4041548.3 0 2601893.9 2613384 3291870 3061714 2769105.6 2632317.6 4049362.8 3259125.9 3319668.5 3300355 1556753.4 1499974.8 2725013.4 3004398.2 2922002.1 2606168.5 2690172.8 3432428.7 2502594.6 3200198.8 2774422.4 3860912.9 3056599.9 4019453.2 3197325.5 2360255.2 5720227.7 3337713.4 1970631.6 3286303.7 2649651.3 3211952.1 2097725.8 2708573.7 2906666.8 2581879.8 2164744.3 4037698.1 2607873.1 4087437.1 2270093.5 3224254.4 3258681.9 2604043.6 2856012.8 2950229.9 3803259.7 3140734.7 5155928.9 2528425.1 3032758.2 3642800 3760550.1 3035880.2 3707008.6 5435409.6 4277206.5 2870763.6 2499676.6 1868345.1 2480345.3 2035932.2 2663901.6 1855409.1 3342371.8 3041351.9 5138673.4 2696992.4 1976723 3246894.5 2984960.3 3117516.9 4024504.8 3799290.5 2555887.3 3791203 2940141.3 2524770.8 2527366.1 3722336.1 2493816.5 3401845.2 4010909.1 5189025.8 1685280.1 1512539.8 2742337.2 4122229.9 3053022.2 4430394.3 4297204.4 3031819.5 3441122.4 2302878.5 2070874.6 2992487.6 3968399 3816080.2 2837764 3553188.9 3253717.3 3136166.2 2605915.3 4623152.8 2975514.8 2726718.5 2855401.2 2231977.8 2138198.8 263.0383_25 C14799 (1R2R)-3-(12-Dihydro-2-hydroxy-1-naphthalenyl)thio-2-oxopropanoic acid M-H Unique NA 263.0383 25 3 263.0972_128 0 0 0 104138.6 305224.3 92781.1 123420.4 106772.4 0 101670.6 99845.4 94648.4 107268.4 0 95777 122014.4 97999.7 112373.5 100314 0 134569 107407 116785.2 126662.1 127117.9 0 130817.5 0 118077.1 0 134339.2 131757.4 121442.5 80690.5 0 123157.8 0 93865.2 0 117775.7 122110.8 0 140243.6 171251.2 243032.2 207585.3 249421 295499.6 100219.6 0 247102.3 0 0 0 145501 138581.6 93604.2 101577.1 160522.4 163343 115135.2 157372.6 143990.4 166878.9 0 144503.3 61388.4 178406 133453.9 129246.7 183460.1 157158 81145.6 134546.2 0 0 100539.1 0 142370.9 139376.3 182166.3 71159.8 100124.3 158280.3 0 150834.9 166334.3 201552.7 159931.1 208738.4 0 141320.9 0 212226.4 163481.9 206766.6 153228 0 0 64664.6 129524 121036.7 37823.7 0 122280.8 115769.4 0 144138.7 145124.3 142807.6 162252.2 144243.7 146265.8 88935.8 157877.4 150655.8 95343.2 154694.2 176583.6 88780.3 144827 166738.1 0 80255.2 188176.8 51930.7 231025.3 169429.2 60928.6 127275.6 111311 161578.9 186413 155221.7 184718.6 0 0 0 103075.2 364405.9 195801.2 124413.7 205626.9 0 0 91824.5 0 107596 91175.2 90664 0 103336.5 0 0 0 0 169676.6 0 0 107791.9 150260.5 0 78312.3 0 0 0 0 108926.3 0 194319.4 175425.3 0 279392 0 148967.9 0 126280 0 59683.3 0 0 163292 112095.9 0 131981.4 0 185608.8 129050.5 146368.4 0 124853.4 191600.2 0 75547.9 79584.2 141050.6 165625.2 0 153404.9 66382.4 94500.4 175561.7 75865 115892.5 108416.5 101130.8 212478.5 100922.7 152135.8 0 90581 0 0 149035.8 46817.8 117832.9 109120.9 172716.4 112499 234518.7 194910.4 208380.9 0 0 0 154191.2 161087 148853.7 0 0 0 135443.7 135126.8 0 0 152775.3 0 217031.9 0 79288.1 0 157776.5 183020.5 143831.1 0 92669.3 0 263.0972_128 C17226;C17227;C17967 2-(6-Methylthio)hexylmalic acid;2-(6-Methylthio)hexylmalate;3-(6-Methylthio)hexylmalic acid;3-(6-Methylthio)hexylmalate;Bluensidine M-H;M-H;M-H Multiple NA;NA;NA 263.0972 128 3;3;3 263.1037_31.2 18553701.4 8861654.7 13596645.4 15185137.6 13501515.6 14227513 15330992.6 6634908 0 10599169.1 5424445.7 11492207.5 22829770.8 22730884 4897506.5 19140448.6 13662581.5 14322810.1 21545536.4 9446239.9 29768881.4 7605913.4 14563878.9 23585499.2 27147171.4 13419357.4 13338350.2 22263593.1 8846439.6 6946008.3 22051720.4 10601140.6 13382355.7 21559693.2 30571196.4 12340949.6 26348406.1 23229065 45358612.1 26488331.5 0 13745303.7 5074466.4 6793743 8786903.5 16534722 17544379.6 36308947.2 15418827.4 15292290.4 9830281.6 11372311.2 12118835 10260109 29120032.6 20564839.8 1465204.9 3039866.9 9280602 15332440.8 9227629.4 29749787.3 19075669.6 26312390.1 9371166 2044309.3 7589603.2 2489962.2 9338694.7 21791377.9 29596049.6 30380717 19301852.5 8142469.8 11540825.8 11915096.7 26712553.5 15897852.6 13344207 27512671.7 4863211 23324836.6 18072364.9 28082093.2 6590673.2 7448696.7 8817566.9 17806431.6 16629570.8 19488544.3 31034040.8 4270900.1 33591312.6 7124291.3 29137051.7 13413248.4 4229851.3 17258454.8 14744270.3 14285380.5 12253784.6 13509864.8 15202003.5 29689032.5 22556985.6 25129099 35750287.1 20779897 8653937.5 26405528.3 15819379.1 14881472.2 19366332 0 7729378.6 11715731.2 35494173.4 8269817.1 19839280.2 11407217.9 6332626.1 10764686.4 31354144.8 17580930.8 17299734.9 10650385.3 2215257.2 26611566.2 8417568.1 18697645.4 7520107.5 16487807.1 6784386.8 14939999.6 8299006.3 14254754.7 35773538.5 0 9496881 6986880.1 12763405.1 15106586.4 6913421.9 1880643.5 15487481.1 10875854.2 23700877.5 22616213 14207313 11523667.2 18175760.5 12138975.7 552481.9 24786949.8 15128323.9 22247069.4 247043.8 6796992.8 6357483.7 12667195 8599833.4 18890609.5 10098897.2 33477203.9 38805389 31776362.9 12698169.6 32547759.6 16667993.2 0 30891722.6 9232450.1 9591287.7 15094401.1 14818833.2 16456432.8 10651021.8 16477936.9 15387048.9 17984023.4 27156183.4 24760374.6 33671865 16326947.1 14091020.2 8590092.5 8274216.6 9810514.5 14026683.4 25866595.6 12260768.2 6661182.1 1451470.8 16894852.5 6716510.2 16684290.1 23838237.5 24255628.8 11310146.8 10081526 10797154.7 11344612.1 3613062.2 6763763.5 36639839.8 3568054.1 41726944.2 11887552.2 9710874.8 16551495.7 21448913.9 22811663.8 20574385.4 6722193 16872191.1 12724727.5 10624297.8 27049390.5 15027813.7 42694894.8 10413784.4 43964280.5 9345116.6 10236013 6986324.9 18685610.3 5737495.9 16413896.2 20196366.3 9924828.3 28182285 10278569.9 16755111 22087687.4 0 12927509.2 21859532.7 20714802 22009105.1 13140168.6 11374264.3 7257908.1 10387345.7 12451195 12449994.7 11805813.4 17362385.3 263.1037_31.2 C04148;C05642 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine M-H;M-H Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N 263.1037 31.2 2;2 263.1236_37.4 0 0 0 0 1146838 894677.6 0 0 1097462.8 1096809.4 0 1314148 0 0 1049304 1045604.5 995878.2 1161838.6 1845428.5 0 0 1433076.4 0 1587928.1 0 3415918.5 0 1612235.1 1037963.4 2638387.4 1296233 0 0 0 0 997042.3 1304330.2 735130.1 0 0 728988.5 1630623.4 1014029.3 569411.9 2202862.4 0 1270917.2 0 0 0 5457366 0 0 0 0 0 1126714.1 1827787.5 0 0 1155133.4 0 0 0 990218.5 1080232.1 886481.5 2034125.2 0 1891996.1 0 0 1838336 5286419.2 0 0 0 0 851100.1 0 0 1083487.8 1338177.9 1047892.6 1584798.1 1205116.4 0 0 0 0 0 0 0 0 823446 0 0 0 0 0 0 0 0 0 0 0 918177.9 0 0 1017241.9 0 828136.1 0 1808089.7 0 0 0 0 0 0 1101502.9 0 0 0 897770.2 0 1138277.6 0 0 1060807.8 0 0 3613314.8 0 0 0 980274.7 0 573058.6 998809.7 4349270.7 0 866875.9 0 1233743.8 1081529.5 2461660.8 0 2436480.8 2171428 0 0 2678343.8 132947.8 0 1185010.1 3066391.2 1144449.9 0 909369.5 0 1945473.9 1358084.7 0 1398815.5 0 0 0 0 2045146.2 933625 746416 0 0 0 0 1297794 2415206.7 512281.4 0 0 0 0 0 1115984.5 801598.3 2062466.6 404230 0 1044230.6 1721868.8 0 1764686 0 1012759.3 0 3303353.3 0 0 1176927.4 0 0 997477 1578482.6 0 1145759.7 0 0 1228121 0 2045569.1 0 0 0 958082.8 565300.6 0 0 0 0 0 0 0 0 4252368.2 0 0 0 0 0 0 0 0 0 0 903028.7 0 0 0 776664.4 0 0 0 0 0 2433833.6 0 263.1236_37.4 C06381 Methylenediurea 2M-H Unique NA 263.1236 37.4 4 263.1257_102.4 0 0 0 0 1322.3 141487.8 0 96827.6 42996.8 242083 235850.7 95309.1 61982.6 0 11042.3 0 39518.4 279354.5 95083.6 0 0 259623.4 105777 122467.8 0 0 0 0 224112.7 137835.3 129869.9 167424.6 280063.8 0 0 46227.4 330297.7 0 0 150094.4 0 0 408714.6 0 251414.8 399027.5 135334.4 120258 0 0 0 0 0 0 250599.3 0 171744.7 441572.2 0 0 178903.3 403348.2 0 0 27628.1 97307.2 8409.9 0 238926.4 0 255192.8 129141.2 176432.3 0 0 0 48281 170277.3 124894.2 0 0 0 36658 7026.9 116924.6 0 0 0 0 0 0 0 0 0 30043.4 0 0 0 0 0 0 0 0 0 259756.4 25051.2 0 0 361982.6 115617.5 0 94672.6 0 25821 447285.3 156632.2 193650.8 0 0 0 0 0 261080.6 0 162908.6 211440.7 0 0 137605.1 19629.4 0 0 0 44342.7 0 0 0 0 0 22021.6 0 0 0 0 0 152961.2 0 0 13710.3 0 0 0 0 0 0 0 132186 0 0 0 0 58915.8 124139.5 0 29370.4 0 0 0 0 0 103882.4 134132.4 0 0 0 0 234159.2 0 391368.6 0 0 0 0 0 18051.4 101989.1 107760.7 169139.3 0 54890.2 0 115082.4 0 214987.5 390481.2 0 0 0 0 0 0 0 130284.5 0 0 123419.2 0 0 93484.6 0 0 0 0 0 30299 57653.2 542060.6 0 0 138306.2 170141.6 0 0 0 249653.2 0 0 0 0 0 0 0 108052.2 0 0 104759.4 0 0 0 128064 0 0 0 0 0 0 0 263.1257_102.4 C09482;C09538;C15971 Hymenoxon;Qing Hau Sau;Artemisinin;Dihydrophaseic acid;(-)-Dihydrophaseic acid M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;InChIKey=XIVFQYWMMJWUCD-IGTFLHFFNA-N 263.1257 102.4 4;4;4 263.1289_55.3 4875609.7 8767309.7 24372640.7 27143922.7 3369481.4 6983999.4 5337717.4 5721821.2 8586067.2 5992817.2 5806512.4 7265957.7 2918203.4 5220315.5 3015720.6 6577319.3 6514010.3 4363364.8 4216661.5 6862994.4 6560089.9 8504260.7 4995911.7 7967470.9 3683503.9 17444796.9 18856543.4 2849093.3 9041771.5 5646206.5 7599656.1 6161449.5 12401686.8 6001216 5914574.7 11401987.8 8328530.4 3605630.5 4572626 3727359.7 6983926.1 7778714.5 3546790.1 5965021.5 5705999.9 7575644.1 7162755.1 4034518 16309341.3 19415904.4 10511521.4 7808028.3 18731933 18438599.4 2663643.2 2133847.7 4459561.5 4861490.1 3077480.3 8956406.8 5405798.4 6106073.1 1829389.2 2941776.7 5976989.6 10906558.8 12852792.9 8059839.8 2967398.8 6213484.9 5370633.3 6272643 6255451.2 2056153.4 19531981.2 18851020.8 7168520.8 6914120 6777127.9 3260865.9 21617920.6 3411376.6 6237141.9 3060327.5 7361900.2 11066617.4 6523801.3 5274321.2 10101108.1 5407463.5 11700169.9 20728331.2 8671097.2 2060469.5 3167629.1 6616685.5 8161074.6 14149165.3 12991936.1 5565103.4 8408286.7 16786339.2 17363624 4946677.5 5714368 6342719 17853768.5 4441667.3 7461642.6 7433955 6804411.9 2666245.1 7583858.4 3596472.9 14049263.6 1888772 6906577.3 5817406.1 4756670.7 11878709.1 4416266.2 6519814.7 5963498 18030430.8 6711940.3 3758597.2 3883153.4 5003916.6 10673713.6 6327268.4 3966865.8 3354128 11268419 3167679.6 4160045.9 3100055.5 14984879.7 2519942.9 11295416.4 6905856.4 13911694.4 2591975.3 3845481.5 7026179.7 17059089.3 4254674.6 18097238.9 19480008.6 10906355.3 10760446.2 19700746.2 18054704.9 5692963 5140528.6 11360799.5 3190306.2 6750500.1 4988820.8 2582033.7 5208190.2 3182896 9170706.5 5402804.5 10685843.2 9218111.4 2726552.7 9393021.6 9425704 5948379.5 6820684.1 8922137.1 7468036.3 3197103.1 18457684 18518468.2 2558634.1 6004826.6 4926058.2 2751481 6456187.7 6942149.2 2310534.3 9213426.1 2212829.3 8283728.4 2654618.3 8806740 8097424.9 2392149.2 2955243.2 7751288.5 2172404.4 10557430.2 9405021.4 7469097.6 5843109.3 24869292.3 18629296 10728733.7 8447312.7 14455367.8 15395238.8 2349358.3 7218116.7 2972344.5 2585496.4 9262662.6 6879987.5 4001635.3 13926396.9 19034584.9 19390027.5 16287893.7 4774240.3 11761201.1 3625723.5 5104548.1 2830527 3963199.2 3182445.4 7063289 9119739.6 15383798.6 14560609.6 6370075.3 1576687.8 10097977.5 11038505.1 1156397.1 2980956.5 2458745.5 2794679.8 3981416.4 1178180.7 6274728.6 3431327.8 14310893.7 1588950.1 16806324.4 6636068.8 10728151 6100432.2 6373119.6 14504897.7 14411322.6 9307871 4655254 263.1289_55.3 C06082;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10766;C11060;C20399;C20402 Abscisate;Abscisic acid;()-Abscisic acid;ABA;Amaralin;Artemisiifolin;Baileyin;Chamissonin;Coronopilin;Florilenalin;Geigerin;Granilin;Hymenolin;Ludovicin A;Michelenolide;Pleniradin;Plenolin;Ridentin;Salonitenolide;Vermeerin;Vulgarin;Hirsutic acid C;Illudin S;Phomenone;Ascosalitoxin;(-)-Abscisic acid;(-)-ABA;Pentalenolactone D;Neopentalenolactone D M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JLIDBLDQVAYHNE-IBPUIESWSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=TXTINTVPMBCGKO-XVNBXDOJNA-N;NA;NA;NA;NA;NA;InChIKey=NGPDZEACIWDCKX-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA 263.1289 55.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 263.1653_91.4 150527.6 0 0 0 165352.9 261655.6 100461.6 106925.1 161282.1 405808 585381.8 0 0 0 105206.6 180927.5 0 224415.6 0 153902.5 0 297867.3 0 218066.5 0 232970 219947.4 0 210589.9 296328.2 0 171151 313158.6 0 142548.3 249803.4 259875.3 87336 0 243307.2 0 0 181715.5 273263.6 423593 325439.2 238922.8 66799.1 191764.9 0 336102.1 0 0 0 0 0 114549.6 116908.8 0 0 177580.8 403659.5 273748.7 0 0 225995.5 236244.9 0 276188.2 64392 329910 237577.1 299251.9 168130.9 312806.8 254406.6 26286.7 0 0 377693.1 0 301229 100361.5 0 255365.8 273656.1 257225.8 0 0 0 0 0 0 82047.8 0 0 291339.4 0 170402.2 256696.5 0 227699.3 270029 139087.1 173083.2 86001.6 0 0 230929 135209 0 320953.1 0 0 302582.3 120074.5 499218.1 0 0 362676.5 0 421784 175475.4 231079.7 0 303219.8 0 0 122675.4 0 192720.9 344514.8 354237.6 0 0 0 0 109518 152375.2 194429.2 0 186395.9 265412.7 0 0 0 0 217796.6 212819.9 209286.7 0 0 0 0 397458 119159.7 143863.4 305802.3 110639 152861 222295.2 179282.4 255234.2 0 442757.5 177510.1 0 0 0 108927 192963.1 110976.3 0 0 188997.6 307417.6 361374.6 0 373362.1 159753.8 0 142593.5 251177.3 0 364876.9 77136.8 390009.9 25545.6 155279.1 0 0 0 0 314430.1 289705.9 272515.1 211819.8 0 0 154322.7 212837.6 0 128989.5 184065.5 0 166667.7 0 0 177283.7 232862.2 171999.9 0 523184.1 0 0 231105.4 573149.6 0 0 172436.2 0 0 0 0 256501.6 170654.4 189968.6 145047.1 0 0 0 226448.5 192491.5 0 0 250653.1 0 262928.8 0 137793.1 0 251037.9 0 369180.1 0 114827.2 217029.6 263.1653_91.4 C09657;C17747 Dehydrojuvabione;(4R)-4-(1R)-15-Dimethyl-3-oxo-4-hexenyl-1-cyclohexene-1-carboxylic acid methyl ester;5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone M-H;M-H Multiple NA;NA 263.1653 91.4 3;3 263.2015_211.4 0 449692.9 537552.5 451631.4 487043.1 693778.8 352788.9 460304.7 531583.8 1094024.9 820515.5 0 0 0 449679 289830.4 289247.8 487620.4 0 903907.9 1413672.5 551204.1 0 333033.2 0 471986.2 552036.9 0 988150.7 875180.8 410318.8 590270.3 1033470.8 0 0 540018.9 537963.1 507543.9 0 476442.2 0 0 878127.2 290371.4 488683.3 895798.4 464419 0 380172.8 0 312136.6 0 545315.3 0 1148528.1 957792.2 590494.6 656819.7 0 0 553624.3 0 80582 0 0 756654.7 717831.2 0 544887.2 671867.2 582480.2 654977.5 0 759416.3 364617.9 438422.5 0 0 591814.7 816708.2 0 366529.5 595321.8 0 0 0 0 0 312759.3 0 0 0 372099.7 247736.8 445859.3 0 1227052 361274.6 0 0 0 312643.8 365751 0 863611.4 0 1029588.1 384613.3 819017.8 526996.1 0 0 657471.4 0 743937.7 610654.8 839271.2 0 515725.3 567911.3 0 559333.2 581868.1 316225.1 713955.5 862007.6 588660.7 0 319810 172806.5 410967.5 932843.5 671431.4 560603.6 1585974.1 633807.7 0 0 318095.9 438175.7 0 423573.9 0 0 504499.9 546277.1 508023.1 483984.9 352131.8 1339934.9 0 0 0 0 812442.7 306981.9 463786.2 0 239585.7 523734.4 251058.3 554301.4 311337.6 778432.5 0 1012307.4 577322 684923.2 403487.3 603115.2 355943 0 0 591998.2 510360.9 0 907385.4 0 856530.5 488358.7 569977.9 606989.7 395320.1 443716.3 580550.3 438311.9 1129513.4 147255.4 507380.9 885034.3 0 417190.3 301130.3 762220.8 681999.1 0 576689.4 0 0 381117 346451.5 421279 617151.5 806318.9 0 355498.9 0 307933.4 0 421538.9 578386.8 554263 947406.2 0 535708.2 483240.5 1654185.6 0 457228.1 526518.1 573499.7 0 0 462386.8 827044.5 667354.8 0 264484.1 575812.9 0 0 369399.7 496824.3 634513.2 0 610722.7 0 738950.6 0 714465.4 0 734650.2 0 580825.4 281825 622619.8 0 263.2015_211.4 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid M-H Unique NA 263.2015 211.4 3 263.2017_82.1 0 117504.7 404240.9 270845.2 45516.8 54418.3 40524 23716.7 64857.9 121249.5 59262.1 0 0 0 92574.1 27390.9 34030.1 33532.1 0 47347.1 88055.4 122022.7 0 81169.5 0 552725.8 764902 0 55103 64721.8 0 0 57920.8 0 0 92870.2 46518.8 22278.9 0 111494.8 0 0 78760.3 67925.1 99859.4 151602.4 26997.9 0 65011.7 0 31499.4 0 0 0 0 128221 80009.2 81299 0 0 55404.1 0 155371.3 0 0 68600.4 41315.6 0 26710.4 48316.9 61968.5 4558 0 108562.2 456020 279613.3 0 0 96466.3 127843.2 0 22414.9 77098.1 0 0 0 0 0 0 0 0 0 0 63107.1 1756.4 0 35368.1 690200 0 0 0 333858.8 0 0 47131.3 0 0 0 135593 93863.7 0 0 0 0 115416.9 5373.6 109470.3 0 0 77758.2 0 144004.1 39962.7 294724.5 0 54490.9 37937 0 75755.6 116839.4 615842.7 75860.7 195386.5 0 0 0 0 0 42765.6 15614.6 0 44860.3 0 0 0 0 211400.6 305473.8 163231.6 0 0 0 0 0 83698.2 0 152669.7 0 0 54057.1 0 155618.5 21048.8 120855.3 0 204904.8 181817.2 25162.2 0 54710 20814.8 0 0 582625.6 354077.1 0 238145.5 0 57533.3 144928.1 125786.8 0 101850.1 174484.5 183828.1 32750.4 74519 0 157356.2 0 0 82977.1 146278.2 0 0 0 0 0 0 55312.3 363460.3 437328.8 40174.7 52042 0 95755.8 0 0 0 27705.2 10871.4 315339.9 120719.6 0 20460 120599.5 58076.8 0 0 28707.9 199862 0 0 0 0 92162.8 0 0 31229.8 0 0 0 0 137188.5 0 60510.1 0 0 0 39870.1 0 19519.5 0 418176.2 469668.1 0 0 263.2017_82.1 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid M-H Unique NA 263.2017 82.1 3 263.6282_38 13395734.7 13158167 12309007.3 12297044.3 13694338.4 15280112.8 12828080.2 5582448.9 8383619.4 10572546.8 23411450 10033335.5 8094013.2 6561070.3 8180816.9 8309224 19293008 13090655.3 45964188 7352613.4 12226209.7 16366427.4 11740104.7 21828122.3 6102604.1 12954216.1 12813269.8 38469490.1 18747936.5 22051581.3 19089433 5200513.4 6516009 14248831.9 6130902.4 7284157.6 17693824.8 6375540.6 8407134.1 9010936.4 8326274.8 8171381.2 8120051 6394339.7 9643464.1 15026385.7 7014640.5 5266326.1 13337627.9 13100452.4 13977359 15547477.8 13958918.4 13335968.1 23664908.6 8806521.8 14961576.9 15614582.2 7765093.4 12940417.4 8714265.7 30104243.7 9184708.2 29006860.7 13410240.1 38417267.3 11070716 17733776.1 5470839.8 19791186 15420016.3 4890086.2 16718894.5 8738275.8 13621667.6 14338262.4 4935340.3 21629731.9 12172578.9 12145057.6 8909207.6 19706916.8 10516632.3 5578438.2 1972723.4 8490928.3 0 11493623.4 14144236.9 7505171.2 12406608.1 10208480.8 12116922.3 6955067.7 7224120.5 14312218.7 824308.1 13178673.3 11731045.7 15240428.9 15154929.6 13808313.9 13852895.6 7596327.9 7626136.6 9717384.7 12817842.4 7794118.2 5318589 10895659.9 7127843.8 27408620.9 6195178.9 5191872.4 6964530.1 9989036.3 5351267.4 9292884 9908278.4 8187478.8 24269064.3 5891625.3 3482892.7 14382848.3 13380701.9 17422262.4 5579435.1 3262253 6953839.3 9682215.6 9708662.8 19580392.1 8496750 29897823 9790920.5 21732996.9 27903225.4 9440883 7629986.1 7061876.4 15720906.1 10270298.7 21767194.3 8306925.4 26199932.6 21325004.7 23827718.4 24767515.3 22137057.3 14661242.7 17185548.6 7911759.5 42617117.3 11376149.7 14147462.7 24673816.6 6961845.4 21718620.3 18818600.4 5735277.9 4948517.4 8343149.3 10224616.7 2976002.4 16057864.3 4563958.3 3933360.6 11737918.5 14466441.3 7204795.2 9178162.1 8519731.4 6622678 15232084.1 9886000.4 13088614.3 15242983.5 12295636.2 8593478.1 8460171 17965662.8 4248628.6 13967258 13039707.1 13337081.1 9282818.8 8878574.6 7809128 7940748.5 13160355.5 12790734.8 8413690.6 38639137 17155036 10549889.2 10293993.5 22312124.3 13422988.8 14473348.1 19033084.8 16538369.5 16870762.5 11007218.3 15932393.8 11254007.7 10368404.1 9630246.9 2289198.2 8771788.9 14658461.3 20685873.9 17661723.9 17662071.2 6523687.6 11250171.2 1780708.6 10508384.2 25870217.1 1960750 7377993.2 10862366.9 12681809.2 17196954.3 16975795.3 19551488.4 15769639.1 10150748.3 9548391.5 24916705.2 910184.7 28516632.7 0 11373535.1 7230012.3 0 266661.2 16362492.4 10642545.7 14723715.5 1566210.7 4679347.1 9099750.7 22971555.2 15459887.6 14749259 21229269.5 20607097.9 263.6282_38 - - - - - 263.6282 38 4 263.8455_30.2 2227289.6 1456805.8 5482927.5 4358178.1 2750107.6 1809726.9 4542632.7 3020810.7 4315063 3665720.6 4455941.8 3387267.2 4047343.7 5258384.1 5609668 5278527 3384423.4 2948573.7 4977219.2 4252437.3 4668967.4 3726875.5 4624258.1 4479583.7 4584788.8 3982943.8 5782392.1 3349483.6 1850344.1 5110740 4571226.6 4069801.5 4983000.4 4887991.6 4979199.5 3942224.5 5303771.2 4096911.8 4133926.1 4801179 5491373.4 4933809.3 4998063.6 3010156.2 3929680.1 3673392.6 2610881.7 2710987.6 2718250.4 2948265.2 6307485.1 10887174.3 5512329.9 0 4114519.8 4562939.1 3146341.9 3846973.7 3424904.2 3428022.3 2671521.6 3813950.1 3653617.3 3910253.1 4415218 3803709.9 3286411.4 3493842.4 2976714.7 3412896 4005038.1 3947883.5 4197191.1 4148580.5 4261225.1 3757124.2 3843825.8 3305865.1 3768961.9 3859398.1 3739593.6 2881955.1 4458482.7 4431962.7 3596196.6 3844895.9 4176054.2 4638686.4 3803517.4 3949412.2 4310774.1 4658711.3 3205403.5 4287433.9 3753702.8 3956880.2 3889466 4856603.4 4844806.3 5760580.4 6870984.4 5501872 3595665.6 3680013.9 2333798.1 2997894.3 3569312.4 3418732.3 2814257 3886627.2 3540232.4 3968487.4 3828766.6 4353835.8 3028858.7 3323271.8 3780884.6 3976004.8 3817523.7 4763534.5 3985874.6 3500123.7 4214104.2 4684373 4182682.8 4287072.3 3266746.7 4192523 4477784.6 3594936.9 3794782 3905754.5 4142688.1 4297864 4199852 4447742.4 4109246.2 0 3456595.9 3979020.2 4025171.8 4560447.8 3918290.5 4420516.4 4190103.3 4417030.1 4029312.6 4225666.3 10531098.2 8132155.5 1144096.7 2461596.1 3469500.8 3785778.3 4841895.8 4551517.5 4083706.8 4089044.6 3405693.9 2913603.3 4046303.3 4110462.7 4548994.4 5072222.9 4629752.7 3602133.8 4263918 4036649.4 4240894.4 3976430.5 4452869.8 4455002.2 3957060.8 7726055.8 1602172.1 5055329.8 4704859.2 4044436.2 4585755.1 4460034.6 4360089.1 4151151.7 4350161 4883684.3 3342012.3 4086326.8 4209038.6 4022372 3759790.1 4452532.1 3997855.2 3470543.2 4016872.8 2999301.4 4352011 4988056.2 3627722.9 1602219.4 4352753.7 2751175 3314073.6 1593333.3 4071459 5174798.1 3369108.4 5258297.8 4891782.8 2921341.5 3061483.8 3578148.8 2663033.2 4178273.4 5640952.9 3883443.9 2405561.6 4277680.3 3565927.1 4673518.1 3183387.5 4167602.9 5305274.8 4218151.3 4384934.1 4552903.7 4612322.4 3524099.7 4633693.4 4041848 4002625.1 3359447.7 4133509.8 3368226.7 5125299.1 4500675 0 4700852.3 4362988.8 3977266.1 4940619 4387900.3 4809055.1 5036556.5 6006460 4678046.1 381682.2 6013125 5327776 263.8455_30.2 - - - - - 263.8455 30.2 4 264.0725_195.2 3702252.1 852244.9 2481220.3 2453933.2 5533605.6 4173685.3 4195467.6 4024209.8 3195260.9 2735467.4 5110064.9 6025930.6 6203841.2 3956941.5 7647745.5 4486711.7 5337512 3378143 1762318.6 3858399.6 3127801.2 3168847.9 6417628 5594421.1 2793276.5 2395035.5 2240849.9 3478631.2 3445014.9 2271457 4002039.2 2458088.2 2338217.1 5601967.7 1996409.1 4421904.1 2986956.1 3573550.6 4469900.7 1524029.7 1312098.8 1769458 1698718.1 2090510.6 2661610.2 3376789.6 1559696.3 1568218.5 1347260.4 1356490.2 413906.4 880305.7 2104484.3 2072900.2 2250820.6 1975449.7 3127038.2 2297252.7 7496401.8 6188943.2 2478334 4310991.3 3947714.2 4470375.2 4516903.3 3558828.2 2016737.3 5916531.2 3318305.1 2708014.7 1678560.9 2124210.8 2443680.6 3114759.1 2189658.6 2165370 4932584.9 6372318 2976514.2 3647804.6 2283404.1 7630710 2218777.7 5511521.3 3310134.1 2645257.3 1948722.7 4196113.6 2996139.7 4328876.3 4694756.5 1944810.2 2159383.8 3863358.5 2643987.5 3091867.5 2212198.8 1673100.7 1628870.8 726525.7 696754.2 1833003.2 1761050.1 5479439.1 2765782.5 5585775.3 3539675.4 2135769.6 3151873 3013029.5 5213276.5 3872271.3 3002951.9 2851874.5 2429151 2831697.8 2480245.2 5463042.8 4728561.4 2468747.5 4894926.2 2975712.3 1909559.1 1934939.6 1989554.8 2341066.8 1311150.5 4149361.7 6428360.7 4934397.4 5155515.1 1787072.6 1943609.6 1776810 2232117.6 5101604 5778684.8 1645757.9 4273867.4 5581080.3 4495719.7 1575263.6 4558118.6 3935204.8 2355102.9 4009240.6 2002302.9 1849767.9 775076.1 636821.3 2165979 1119533.6 5095075.4 4449976.7 4098312.6 3881034.3 2867490.7 4794903.5 3906996.1 2916000.3 2146974.3 2421984.2 4470082.2 2925395.1 1812806.8 1758635.8 2540173.5 2038092.6 3276737.8 4814254.1 6142370.1 3859908.7 5203493.1 2476912.1 1573963.3 2473129.7 2070244.4 5839967.8 2606243.4 2701639.1 2122199.3 2881750.2 4691148.4 2470244.1 5293693.4 3166439.8 6143495.4 2573157.9 6776420.4 2375623.2 2503319.9 5378600.4 1941558.6 2448681.6 2608437.8 4791021 2176675.1 1256428.8 471707.8 477154.9 1243448.5 1242309.4 1880487.9 4213661.2 3844384.5 3514684.3 4310518.4 6444635.4 6844897.2 3871459.5 3748403.5 5426853.6 2675223.3 4902561.1 3911389.2 5954190.8 3914255.2 5147912.9 3088798.6 3675641.3 2535694 3838765.2 2510600 2337910.1 3452465.1 2852825.2 3834281.2 5568431.6 6037151.4 3098778 2984854.3 2016524.9 3201236.4 3517763 653427.1 2262293.1 3320560.5 5323094.2 2052228.3 1878279.5 3544072.9 1620627.6 2820359.5 1418669.4 1324555.7 473385.3 1424470 264.0725_195.2 C11500 5-Dehydroadenosine M-H Multiple NA 264.0725 195.2 3 264.0725_49 632521.3 0 117798.5 42081.2 570924.3 525641.4 985012.3 917339.4 256060.3 493866.1 793627.3 715588.1 648404.4 510493.2 738032.6 686865.1 596446.7 451030.9 662857.3 355668.4 326886.5 671615 867985.6 729797.2 408251.6 45067.1 95351.5 864566.4 545856.9 543822.6 352988.2 542904.4 207787.9 781554.8 257754 825300.9 467826.8 463292.8 563081.9 565241.7 431448 625965.5 540221.6 627835.7 559354.2 267002.5 652008 511800 0 162717.6 566570.8 46959.1 24926.3 499255.8 844331.9 232409.6 624335.3 872715.2 349221 570437.7 403618.7 594834 412806.9 339495.2 697256.4 532196.6 412004.6 373592.2 566969.2 346812.7 571307.3 745662 508118.5 770778.3 77511.2 987452.9 387786.6 286301 300090.6 273928.3 659691.3 417743.3 439161.7 505294.5 793786 782800.8 635438 776018.3 500539.3 414026.7 511713.6 550535.6 874454.8 642663.4 338603.8 697782.7 810676.4 24045.3 53468.1 23769.3 0 72018.7 1247266 582800.6 441077 653156.1 673281 449372.5 569681 705528.2 673553.9 605449.5 687511 350026.4 599752.6 543098.5 870609.5 421240.3 442156.1 439392.9 296778.7 508171.8 545066.7 101568.3 323827.4 395775.1 413197.7 653096.8 626516.2 312348.1 553003.7 757756.3 679750.7 1101818.1 643881.9 895913 430156.3 201815.5 511558.6 189342 566436.6 446196.5 237107.9 421260.3 391018.7 607388.3 57656.3 40769.2 125323.8 386325.3 213766.5 85422.2 370468.4 548003.3 574252 641276.7 538115.4 454736.3 412691.4 533774.8 405596.1 106579.4 393523.6 533210 500552.2 408825.3 591401.7 373658.8 932864.7 612607.6 284853.9 738631.9 571912.7 28345.6 214982.3 813289.8 544690.3 562235.3 587885 690488.7 1271041 746651.4 578827.9 661454.6 527526.6 668591.8 705570.7 579311.1 517388.3 175856.2 486171.5 695210.7 181674.2 356737.6 497382.6 565972.9 52969.6 844802.2 0 39877.8 43777.8 1218054 352407.5 578687.4 635343.4 394868.1 661195 804412.7 780806.6 591574.7 289390.3 442270 705115.5 447425.6 372146.5 529680.3 487939.3 715082 230080.3 542242.5 550459.4 335806.5 219919.5 322719.5 240272.9 488812.2 409474.7 483486.6 614532.8 547715.7 411437.6 792863.2 396931.4 274098.9 267309.9 316535.7 628773.7 593291.4 546794.4 583657.3 280321.1 398755 751973.7 1206948.4 188668.2 220747.6 952801.7 264.0725_49 C11500 5-Dehydroadenosine M-H Multiple NA 264.0725 49 3 264.0926_176 536700.6 1080596.7 1019474.9 1002603.3 333187.2 385325 358629.3 421338.2 416079.3 451502.6 0 495529.7 526022.1 597349.6 565142.6 621136.5 603907 588983.8 734636.9 643296.5 680661.2 626487.7 666209.9 675988.8 716052.8 1053802.5 1059718.4 706691.1 738482.1 673265.1 800647 759488.7 760917.5 793007.3 1269230 795168.7 770766.7 868252 932452.1 735451.9 693009.7 888387.7 923332.5 522593.2 520535.1 714165.1 550535.6 511179.5 1224924.2 1163911.8 613541.5 788634 1076587.6 1038240.8 397697.2 355712 446790.5 445271.9 439856.2 360195.5 502904.2 495979.5 484453 533327.9 526838.9 831093.1 584513.7 591087.6 511197.3 563871.5 716964.7 743400.3 583466.9 647683.3 983324.6 1093810.7 663100.6 577650.9 670671.3 800725.9 705862 633337.5 993063.1 844278.1 819218 744763.4 750500.8 724959.3 894222.9 788635.1 1285082.2 887320.8 850277 962439.8 752405.6 921409.9 819564.4 969728.1 984342.3 900032.4 793891.2 876904.3 879753 583094.2 378547.3 444799.4 446560.9 445923.9 474191.8 498435.2 511290.4 533986.5 530846.8 594427.5 578014.9 545551.2 550153.1 603412.3 667751.3 618850 599461.6 628152.4 634530.9 916558.8 717855.8 581971.4 917329.8 707938.5 782725.6 696097.9 644783 589556.5 797593.7 718627.7 634131.1 1733289.5 1100906.5 0 1002879.2 481192.6 810096.1 1020597 796676.4 830772.8 1073543.1 851875.2 887371.6 916231.3 613453.4 223743.4 318926.4 472376 557815.3 629864.5 1138764.3 569279.4 595634.3 461395.4 545067 624889.7 419833.4 601844.4 589896.1 657222.6 721597.5 1251528 633628.5 841352.5 796306.9 747895.1 846245.5 708236.8 775496.1 379058.9 534661.7 822168.6 736170.9 958335 852815.7 731185.9 783011.9 926431.7 867483.6 1007388.2 893100.5 1025358.1 1091483 773715.4 784120.5 768922.2 813595.5 996732.2 834216.7 1052229 1148715.2 1075439.3 955499.6 967697.2 231075.6 999320.8 1077693.8 1049692.1 261093 313360.1 281666.3 324009.1 425647.8 467676.6 410964.4 483063.7 449964.9 475615.7 579447.6 557818.7 573326.7 556374.6 541386.7 666085.6 801515.9 642102.2 650875.1 689441.8 1050521.7 1034446.7 602587.1 630638.1 691336.5 755482.7 822249.3 788499.3 786510.9 736493.6 926866.3 771607.3 0 832375.3 873256.2 958809.4 774342.4 983182.5 903936.9 954420.9 908800.1 1013243.5 1036697.5 911563.8 945724.9 264.0926_176 - - - - - 264.0926 176 4 264.107_31 1451635.2 2100730 4596043.2 2136875.2 1155844.6 1557275.9 2444541.1 0 0 0 0 2512776.7 1922619.3 1503497.4 0 1709938.5 1963973.9 1332062.7 1920385 2728236.8 2203000.5 1128912 2428087.4 1397895 1959418.1 2042282.6 1798046.8 1244355.3 0 826024.7 2351945.2 2866565 1099370.4 1761445.6 2323479 1768536.7 1793500 2552192.2 5669526.1 1969820.1 0 1137104.7 0 3799986 741061.7 2905404.6 669029.8 5919522.4 4093104.7 3100164.2 3023662.4 5482452.9 1567962.6 2489112.8 2290030.7 1291106.8 0 0 3184240.7 2377909.3 1294657.5 2555426.9 2102912.1 1414433.3 0 0 1389124.2 0 1643649.8 2045677.7 2197229.8 2161637.1 1485619.8 1421783.8 1043740.1 4863120.2 3789892.5 3009752.1 1488898.4 2359267.7 0 848266.5 2753727.9 2087285 0 751253.6 2067436.3 1442950.9 2756503 718598.5 2865858.5 0 2943532.4 0 3330080.7 1780168.6 0 3882836.5 2167788.7 644635.1 3458699.2 2862822 3257818 2667326.4 1089825 2535636.4 5201805 502018.8 0 2519149.8 3164129.6 3205253.1 2308175.1 0 2336569.8 1990493.5 2785452.2 2227880.4 1144434.8 857793.5 1637504.7 1575074.1 2915704.9 5044556.3 747817.4 2515282.3 0 2172014.7 998810.4 1205468.7 0 1396935.4 1416616.6 1486647.1 686346.5 1507868 2550050.4 0 2386799.4 0 1306374.6 1579621.7 468260.3 1021439.3 3215504.4 1720197.7 2597435.6 824922.6 2595480.1 2274489.8 1546693.5 2527627 0 3761044.6 2256130.6 1728435.8 0 882266.8 1708680.8 1242560.1 479853.1 1672097.5 1708882.3 5000464.9 4170564.5 1755178.3 635505.6 5507853.8 2019697 0 4408933 2507526.8 1085824.3 875329.9 923235 1476818.2 776605.1 1544628.3 1915013.7 1628448.2 2504570.6 2185319 5091159.9 973202.6 2658600.4 623296.9 2474025 2082377.8 2578902.8 4500799.8 2697909.2 832507 0 2458190 759346.4 2027310.3 2330857.5 2915665.5 1907451.6 1946134.9 1431646.9 1173053.9 0 1698381.8 5932553.7 541647.8 5745175 1063562.6 1452953.6 1517751.5 3116864.5 2541579.2 3110254.2 1159535.4 1958786.2 1297909.4 1412328.2 2917362.8 1927802.4 6570668.1 964025.7 6554116.9 1455187.1 1448521.2 1826690.9 1705225.5 0 1660146 1847615 1462543.2 3359028.8 0 1638391.7 2318738.6 1485689.8 1170350.3 2759254 1954239.4 2125779.4 1232117.9 1642326.3 1883109.4 1406379.1 1793285.3 1598732.1 1769926.2 1678293.8 264.107_31 C04148;C05642 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine M_[-0];M_[-0] Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N 264.107 31 2;2 264.1309_44.2 3841781.7 5257248.3 6586881.5 6678106.4 4124809.7 4507339.4 3982328.3 2254599.5 3068043.3 3594868.8 7029195 3437799 2476409.2 2191430.4 2532156.5 3440278.6 6135313.2 3788267.2 13798817.6 3000212.3 4103638.5 4829252.4 3489567.2 6580784.3 2292570 6607484.6 6331156.6 11055274.7 5820400.9 6532845.3 5442713.3 2079402.8 3288385.3 4270805.2 2572733.7 3381039.5 5432680 2312381.9 3042135.6 2773882.9 3100777.8 3172999.3 2370379.2 2422982.4 3534932.4 4798527.4 2832917.5 1303679.9 6599159.8 7181673.2 5724103.3 6406077.7 7422747.3 7936614 5725305.1 2044617.4 4269565.1 4381026.6 2319959 3561336.1 3032537.2 7857100.9 1935805.9 7617483.4 3811489.2 9671461.3 4959240.8 4601000.6 1932487.9 4599375.2 4692869 2098206.8 4810043.2 1886579.5 8483379.8 7314229.2 2454119.7 6129065.7 4356267.9 3579594.5 8437553 4470659 4362981.8 1904705.1 1980129.7 3504263.7 345021.3 3245827.7 3514261.5 2224306 4229744 5862258.5 4180683 1867895.6 1813204.2 5206093.7 1525768.7 7032293.9 7094265.2 5946309.6 5635663.8 7045796.4 7295805.8 2740293 3005994.5 3754478.2 5825876.7 2111134.8 2376387.5 4088093.5 3573125.1 6634093.9 2690575.4 2274201.9 3781127.1 2239519.5 2182980 2843011.8 3042927.4 3407359 6603862.9 2461565.9 909515 8245207.7 4046819.6 4573118.8 3845157.8 1292170.5 3309118.8 3101342.9 2661064 5356612.3 3687701.5 8112194.7 2972572.5 5783593 9569237.2 2466850.7 3432201.7 2832043 5676801.1 2634699.7 6121718.8 3030288 9185344.6 6215396.9 5362094 10204921.2 7009389.9 5086643.1 6575365.6 4828957.2 12025051 3455189.3 5569734.9 6853948.4 3002458 6594267.1 5190807.7 2340332.3 2314055.1 3828165.1 3195300.7 1906312.6 4719586.1 2089767.2 2580626.8 3721123.5 4468350.7 3028705.6 3710068.5 3229101.8 2312064.5 7012635.8 5906131.7 3782502.1 4540874.6 3682523 2657372.3 3843134.7 5176900.4 1578557.2 4510290.4 3609992.6 4706814.3 2695214.4 3710579.9 2887987.1 2121388.1 3711833.6 4002622.8 2648724.6 11840501.6 5543790.2 3379262.8 3315132 8833322 8944110.5 4641382 5069546 6764539.3 5086195.5 2816410.9 5447484.6 2674704.6 3267326.6 2527271.1 2265031.4 3168705.4 8515621.9 9098000.7 8544811.5 7005038.6 2531774.3 4295870.9 2042896.3 4158022.6 6930777.5 1550315.8 2695821.4 4873459.6 4134521.2 5895285 3883816.1 5402792.6 3923162.8 4209649 4231757.5 6424482.2 1744562.5 7650183.2 0 3718384.1 1796342.5 0 1128311.2 5543045.6 2375335.8 7947334.4 2800196.9 3044571.9 4247143.2 6497058.6 5195001.9 4380907.7 5082398.6 5828296 264.1309_44.2 - - - - - 264.1309 44.2 4 264.1605_210.9 1668084.4 1520121.3 1428451.8 1641064.9 1968368.2 1777172.4 1634345.9 2452059.1 1950845.8 1819344.6 1518446.6 1600832.9 1742921.2 1601135.6 1679895 1701096.6 1724308.7 1875340.7 1766654.8 1769120.4 2131070.6 1539532.7 1574199.7 1618241.9 1784394.6 1424746.6 1394275.8 1486741.1 1621805.9 1954103.9 1897546.3 1883577.1 2033795 1647774.7 1784999.6 1779694.1 1947774.4 1808489.5 1845745.7 2050976.4 2760156.1 2359131.3 2037945.5 2257086.8 1911439.7 1971045.5 2744052.1 1884511.9 1636828 1787261.2 1619021.5 1581524.8 1458061.6 1478609.3 2174393.8 2197481.8 1684154 1844123 1759418.9 1744185.5 2147982.1 1647496.5 1818624.4 1494175.4 1437965.4 1958146.1 1870443.3 1685233.8 1991394.2 1954847.7 2163618.4 2299897.7 2335939.4 2295068.9 2249194.3 2269491.9 2048233.3 2096478.9 2197547.5 1986469.5 1499783.3 1874270.4 1878814.7 1728019.2 1499610.3 1768676.8 1386488.4 1444288.3 1601440.2 2021194.7 1624492.4 1951314.8 1630280.7 1559953.8 1985853.7 1995182.3 1613262.3 1358203.6 1426272.3 1765729.9 1688644.9 1655048.9 1631940 1915543.3 3123262.7 1751537.8 1775785.4 1756358.1 1919321.7 1726588.3 1789365.8 2015454.6 1858089.5 1989437 1687073.1 1728479.9 1854889.6 1702401.6 1790629.5 2773264.2 1660564.2 1669233.7 1672518.4 1516964.6 1933171.2 1645119.5 2129793.3 1741756 1674499 1728438.1 1585752.8 1602096.9 2141497.4 2027702.6 1615966.9 1700227.7 1666334.7 1845303.7 2152250.9 1985720.8 1624892 1582243 1559144.7 1536551.6 1630597.7 1885323.6 1322908.8 1429750.2 1470005.1 1327151.4 1511498.7 1360827.8 2047186.8 1597605.2 1761849 1800495.3 2087987.2 1894079.7 1798101.2 1569230.7 1570600.9 2067845.4 1738828.6 2315084.9 1562821.1 1592654.4 1952971.4 1682027.4 1496838.4 2187688.8 1751377 1912900 1833593.1 1429804.8 1410790.3 1788894.5 1942251.8 1655432.1 1865278.9 1824629.1 2447783 1944004.1 2010417.6 1897136.1 1946335 2486675.4 1515920.8 1867801.6 1681534.4 2550366.7 2009007 2013068.7 1688046.8 1793563.4 2260129.8 1681056.1 1425582.2 1454544.1 1366240 1318315.6 1305905.7 1402540.4 1465228.5 1513459.1 1568068.2 1588547.6 1939579.4 1767831.1 1926771.6 1924678.9 2164108.8 1946563.2 2128511.8 1774711.7 2587874.2 1936624.1 1863005.9 1772430.2 1845526.7 1760568.3 1928420.3 1863719.9 1723901.3 1541967.4 1951556.7 1549723.6 2890307.2 1791425.6 1622675.3 1902455.4 1629727.2 2082524.7 1710799.8 1799297.5 2483593.8 1876341.3 1827021.5 1647550.6 1977410 1813044.1 1679464.2 1779764 1672018.5 1604814.9 1528722.5 1728050.8 1738605.3 264.1605_210.9 C10263;C10403 Amabiline;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester;Supinine;Butanoic acid 23-dihydroxy-2-(1-methylethyl)- (2357a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester (7aS-(7(2R3S)7aR))- M-H2O-H;M-H2O-H Multiple NA;NA 264.1605 210.9 4;4 264.6261_39 731545.6 771753.5 0 0 537453.8 501356.5 560401.4 0 280266.8 692782.6 684563.7 304300.2 0 0 335731.4 311552.8 590366.1 450243.2 1755544.4 1211461.8 545939.9 612851.7 413887.3 567452.2 0 0 1631398.2 1266526.1 826370.7 756143.5 643016.3 0 0 456309.3 248778.1 349256.7 514382.4 0 448665.7 252404.3 1578536.3 428550.4 654854 0 0 606633 0 0 0 3762395.6 1039632.9 1527060.5 0 1525696.4 518652.5 748659.5 452598.3 398340.3 319850.3 405584.1 459644.4 684487.1 1559147.2 729782.7 651624.9 763430.7 1231467.1 544355.9 481222.1 531514.8 407662.4 1024208.7 410567.3 1191595.2 3070914.7 1255517.9 96638.3 566223.5 320855.8 410892.4 638381.7 433762.3 996285.9 376800.7 0 510527.6 0 359336.9 377084.4 363655.6 392197.3 975752.4 430966.1 264887.6 392486.6 441178.4 0 0 3166694.2 1570171.5 3356853.7 0 1090225.1 500008.2 0 407761.1 428438.2 394593.7 0 294169 89182.8 716921 219833.6 391031.8 0 310653.3 0 910722.8 839186.8 1331066 809843.1 580930.3 0 1005919.4 891417.7 518667.8 263846.9 328677.6 0 533059.8 479237.9 689216 2339017.1 939650.5 315154.4 462363.8 887954.7 0 474193.4 173157.8 605480.2 0 463917.7 857142 596938.4 506575 589295.9 1401902.9 2111056.4 791240.7 668804.2 663400.9 2242200 460185.8 217479.2 1023033.6 1372826.9 806018.3 886345.1 135522.3 0 0 512603.9 1713688.4 829109.8 0 0 312153.2 1220745.3 1931997.8 340641.2 22993.2 1333142 605361.4 48518.8 629339 335064.5 731265.8 539578.3 469650 771806.5 0 658909 412321.9 1243780.4 239394.3 1139092.2 230246.7 668426.2 396621.6 238138.2 347782.4 1967914.5 345726.3 372713.6 691369.7 1252732.8 1892111.5 21060.3 978498.1 2432531.4 0 285336.3 501968.5 270577.5 479826.7 164309 2758366.9 0 738479.6 696804.7 615593 1456905.5 77320.6 525619.2 0 1557734.3 290952.1 659580.9 830579.5 290816.2 611691 1776436.9 1537642.5 431725.9 769790.1 392520.9 259753.6 398826.1 0 734747.7 0 466984.6 243700.2 0 0 233837.2 819587.7 684110.8 0 858053.5 193908.6 651434 1351296.4 0 990742.6 308624.6 264.6261_39 - - - - - 264.6261 39 4 264.6312_38.8 601843.4 0 2801003.7 0 1053533.7 533391 1091504.5 45700 1077180.5 1125122.7 994493.7 1966064.1 297714.4 0 219404.6 464827.4 694082.2 1560014.5 1862682 0 345287.2 1551557.7 418051.5 705461.5 0 2444415.5 3321159.2 1703821.3 1391688.5 890745.4 750670.3 0 2790955.5 438710.6 0 411920.9 488030.1 0 3272594.4 3620207.2 455612.2 1853878.6 38749.7 2360084.2 1130312 360416.8 0 0 0 1952991.3 2087470.3 2311893.4 1390776.2 0 589238.7 2610657.8 872973.8 453154.7 646083.8 735584.6 688399.8 915478.9 645519.7 1022336.6 1642142.9 1185763.5 1862089.9 840753.7 0 600891.6 1498354.2 2526822 837952.1 770366.2 0 5809841.3 1877059.2 726633.4 553175.2 536138.4 0 840268.6 1846426.8 1290147 491720.8 2168497.7 0 1050439.3 518112.7 994347.5 2966120.2 671744.3 606171.2 484327.9 715633.5 1681565 0 0 0 1633258.6 5908761.3 1638140 1107396.8 500956.5 0 711560.9 610459.3 520804.2 875784 681650 1853538.2 1020519.3 1297932.6 0 0 1024973 0 1402486.8 443796.7 1080993.4 790940.3 1221701.1 0 0 1051225.6 741869.4 1893343.6 0 923479.4 1049385.6 914560 1551966.7 577457.4 1093009.2 1360932.1 814938.1 1074976.5 0 450111.7 1612764.1 670185 859788.2 851313.4 1470468.1 850755.8 744213.2 2656966.2 3495073.7 3504603.1 2007292.1 1269599.1 0 1601817.5 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356370.4 361716 536380.8 702799.8 602168.3 380351.5 588072.8 509343.6 1098544.6 952628.7 1427078.9 556476.6 264.9343_187.3 C14445 Tris(2-chloroethyl)phosphate M-H2O-H Unique NA 264.9343 187.3 4 264.9344_28.6 19990186.3 34761713.3 26672502.5 27192214.7 19145971.1 21562028.8 21648843.5 17330177 12790769.1 11940056.6 13125903.1 13022033.2 10505495.9 16005245.6 21568501.3 19069763.3 18550701.6 21140332.8 16556684.3 19425321.4 16511426.2 13928053.2 22798090.3 16650035.8 23134374.3 24490487.3 25348025.3 16725082.6 17157666.1 16088836.4 23484623.3 15654689.5 19470173.3 18780816.5 11263910.1 11239337.4 19669641.4 19540751.7 18769873.7 19379517.5 9881835.9 11860820.1 19603422.8 8813244.7 11492813.8 15382023.6 14121077.4 10826049.9 29989927 33011028.6 39765602.6 32333340.1 22436677.1 21273927.6 26379913.6 19363560.7 19062909.1 20322675 14991367.1 10049738.4 7837520.4 25263724.9 22983038.9 23401943.1 15641794.3 15155386.6 18836091.9 14064723.4 19917804.7 22558884.2 23251686.8 23721131.8 13292575.5 17508972.7 20510278 24602068.6 10710332.6 6945462.7 6173326 12362358.7 18590506.4 11467485.6 14096750 20557566.2 23293327.4 20272423.7 8852856.3 22099767.1 17789948.3 10837184.2 21817272.3 27178178.3 16967675 16312211.4 12560192.4 18075667.7 15618121.2 27367582 36467757.4 29601642.3 33089338.6 36353677.6 30763900.7 16775962.2 18744547.5 21437216.9 17362752.9 19251514.3 22958749.8 19060102.7 8765908.5 13673107.6 23172895.4 16132539.4 15749130.8 25388866.6 20051831 19633673.7 21015348.1 24323292.4 18591067.2 21778442.1 24522495.3 28748241.8 14496311.7 19949491.7 8779586.9 18943527.5 20880533.7 16655374.1 18807275.3 19002036.8 20293095.5 13217817.8 18652721.4 17860692.8 20030044.7 642246.8 11524939.6 12090544.5 19481704.5 18488131.4 15593374.6 17666027.7 19493703.4 11726285 19613979.5 18151299.9 21712284.6 37650513.5 26124604.4 35587337.9 22100360.7 18365050.3 8927315.9 17417161 17789676.9 15441204.1 23764681.6 18056242.3 17202712.7 19924629.7 13188243.8 18536975.9 20375719.2 13576579.7 16950025.1 14034781.8 16586051.3 14236576.3 11491838.7 15489837.9 11680164.1 33528363.6 33317921.5 15420999.2 10796503.8 17249073.7 14428963.1 16484746.7 19735552.3 17432283 17599163.2 14262925.3 17989111.4 16004762.6 15214189.2 21945075.4 16672994.5 14457340.9 19894778.7 15924561.7 13925045.3 20892561.6 17022999.8 16206860 25485516.8 15096438.1 38923560.1 34458673.6 26415498.7 24256669 14306804.3 15831274.4 15912875.6 17651778.4 15783955.5 15820890.4 10111567.2 23116246.7 19309379 12767221.4 20876187.1 11646285.8 13996006.8 11984696.3 14076852.6 19739643.9 15629297.1 18602247.4 20277070.8 17229550.9 24184352.1 27960007 15207189.8 18533059.3 17338066.1 18682356.9 16199213.9 15107243.6 15417029.2 23632033.6 16452085.9 18865717.2 3358171.9 14028101.1 15517357.3 19440618.4 14830414.7 18931976.4 15283917.9 21306905 20779781.4 27985905.1 34294414.9 42917292.4 15359468.7 264.9344_28.6 C14445 Tris(2-chloroethyl)phosphate M-H2O-H Unique NA 264.9344 28.6 4 264.9918_19.8 0 0 12035.4 0 0 433356 0 0 265320.6 70997.3 39667.7 146966.5 0 0 67789.2 32400.5 0 396166.7 0 276460.7 0 146202.9 191494.5 84354.1 84789.6 0 0 0 78420.2 94854.4 0 0 467352.6 0 101774.5 62684.9 70494.3 0 0 0 198940.7 38802.3 59169 0 179650.1 125330.6 0 0 83747.9 18585.1 146665.1 201627.6 65588.9 57380.9 48892.9 97606.8 83855.1 85791.6 0 0 0 67479.1 0 136852.2 340342.4 181375.9 0 57873.9 106053.1 133190.6 141085.5 148917.8 0 92609.5 50177.6 0 163508.7 104357.2 72489.5 521329 208917 688872.1 114223.4 306458.3 110033.5 64064.9 164795.5 0 182439.7 67393.9 91352.5 0 64903.4 76838.5 232593.7 0 0 48970.2 0 72696.1 0 33245.9 0 47293.6 0 0 261057.3 280333.1 105863.5 159652.9 0 76538.4 0 73486.4 198966.9 301097.7 0 53205 289140 0 44461.3 230689.5 0 5976.4 92214.1 378653.4 477327.8 0 39787.1 29415.2 136580.3 58778.2 0 126151.5 39169.5 45679 0 352343.2 0 111205.6 61203.5 0 70569.9 26792 0 0 48960.2 45048.3 235401.1 55267.4 93956 0 0 248137.9 304837.6 80659.9 77755.2 79391 43613.5 275273.4 60936.3 0 57882.3 53382.4 0 202263.2 90385.4 0 37894.6 40442.7 71365.1 113881.7 227124.6 0 0 0 512143.5 47210.5 0 138576 0 224868.6 0 44021.8 149570.1 0 0 339070.6 0 196293.4 119276 34371.4 0 145358.3 0 0 0 166379.6 0 0 0 0 137168.1 0 40040.5 148691.1 170564.2 212490.7 120723.8 109232.2 137445.7 87349 121907.9 81028.5 176771.6 91882.2 0 119214.9 98150.6 84586.6 147459.7 168798 0 68597.2 111267.1 206176.2 83254.8 0 70477.5 0 795125.2 84113.7 0 64345 153128.7 109062.6 65456.9 0 78406.3 123704.1 228703 46620.4 0 344803.5 61508.6 0 110505.2 264.9918_19.8 C11122 DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M-H2O-H Unique NA 264.9918 19.8 4 265.0022_22 7045201 3954968.6 3190608.4 3289960.3 11981946.4 3659346.1 2641901.2 4830201.3 4706415 7575636.8 3547596.3 4983415.2 6108943.5 3680305 5610756.3 3358523.2 5961368.9 5772511.8 2475559.5 4360705.7 7426999.8 6532715.8 4831375.8 5178742.5 5926938.7 2684716.7 3313051.8 2765854.3 7386119.2 6732794.5 6463623 6922064.6 5679674.3 5462993 4139081.1 4131969.7 4572485.3 3639275.3 3907707.5 5376433.4 7024398.9 4634604.2 5635303.3 8993240.7 7659436.5 4969995.9 7485999.3 8834988.8 2507052.8 2907734.7 8292073.1 4088866.4 2241745.9 1497256.6 6674141.3 7875364.9 4453514.7 6764866.3 5536170.9 5080133 4283089.9 6136230.7 7717239.4 5581489.3 3315706.8 5248679 5894906.1 4153213.2 5657529.5 7418255 7205548.3 10885920.1 5147202.5 5686333.4 2220986.5 2682072 11212530.5 4113947.5 6890958.1 6036469.2 4103863 6428352.5 8400868 5512671 3624539.9 5348170.3 5890064.2 6996503.6 3857471.4 4132992.1 5724904.8 4917641 6399027.1 5087596.3 7017639.2 5502268.2 7706108.6 2347935.8 2368440.6 3899672.2 6453227.9 2475921.9 2267784.5 1990868.4 4440928.1 3123896.3 7572945.2 7120617.6 5263316.6 7542876.7 5347251.5 4379625.8 3572314.4 8832918.3 6597843.5 4373117.8 4651583.7 6811712.9 5748868.5 5155121.7 7742344.3 5567125.2 4134901.5 2724915.3 5854808.7 9518797.1 3800380.2 6221934.7 6087618.7 6463621.4 4689206.9 8590037.3 4375041.5 3740480.5 5993151.6 3383221.1 4439370.2 6241491.1 4151026.6 6128077.2 5980106.7 6165330.7 8539381.1 7007724.4 4467903.2 6525419.6 5086239.9 6464621.4 6178614.3 5359328.3 6093704.1 7081938.8 3048461.7 2609517.5 3763222.8 1208805.4 6479256.6 3890568 6961188.3 6774160 5340953.8 2861216.9 5526950.1 7080278 4098205.8 4406459.6 5852331.5 6805251.5 3477183.2 5783110 5241503.8 1637536.3 2995958.3 4355646.9 3086594.8 3996716.7 5214521.3 5230722.1 5501070.7 5396681 7946831.8 6797861.5 4831632.2 6658340.3 6662096 7050864.3 2789783.1 2557621 5680074.3 6521868.3 6664140.3 7953928.3 3915445.8 5788722.3 8588043.8 4276070.1 8916152.5 11446512 6218946.4 7479695.2 5727478.8 1850096.4 6805395.1 3556817.7 1948311.1 5609003.3 5264524.7 5828019.9 3928487.2 5240716 4787955.2 4884711.4 6009888.1 8034222.3 5530980.2 6302872.9 3925078.7 3066198.7 5925162.7 1917275.5 6923159.3 6020677.1 4713359.4 4853852.3 7814542 4445846.1 4169119.8 5159414.8 6662313.8 11813405.2 4425358.2 10677863.4 6140237.2 5382066.4 1927462.3 4698924.6 6891347.3 1517728 6136992.8 5687395.7 4207660.4 4576558.3 7001100 5803879.1 5192639.9 7381455.2 5035867 265.0022_22 - - - - - 265.0022 22 4 265.0306_24.3 3781375.2 3470570.3 3846742 2746814.6 3464430.7 6481861.1 3364093.3 6628460.5 5033753.1 5370981.2 11831386.2 5552982.8 4836375.8 4530213.5 3319940 2857972.3 3983736.5 4346093.5 3859749.5 2621535.4 3488815.4 3707425.2 3116900.4 3626432.3 2489985.3 2671657.2 2525236.7 3187790.4 3641311.7 4559368.3 3161274.9 8617740 2484114.8 2786388.6 7241789.6 3472640.9 3462457.1 2616154.5 5284274.2 6071171.1 2149349.7 4881666.6 3181652.1 4881632.3 3994722.9 4371049.8 3224967.1 5534866.5 2545071.9 3045257.1 1909760.3 2196057.1 2540746.7 2825675 10212875.1 3094742.6 3687913.4 4214151.6 3689868.3 3656986.2 7327924.3 7316857.6 2534934.7 5651277.7 7479287.5 5118567.6 2723981.2 3606537 3580075.2 3702276.4 4240432.8 6272451.7 3560840.4 2858007.7 2842533.3 3324570.7 2745088.2 4449401.7 3439917.5 2817237.1 5662511.8 3293474.3 7068023.1 3941454.2 5020466.4 3177075.6 4983671 3259132.8 5675209 2397645.3 4262394.3 6715137.3 2730574.2 4193177 4095687.2 1896427 2754619.3 2088572.5 3095805.4 1784365.8 2266576.2 2862608.7 3094953.8 3113591.5 3224753.4 3564287.1 7083698.8 3510765.6 2361744.8 4581430.8 5030165.6 9234163.1 4519857.5 3595784.5 2828467.5 3619657.1 3695850.8 3197137.3 4182292.1 3127044.6 3911950.9 3867305.6 4334625.2 2969880.4 5162941.4 3543024.2 4181282.8 3397354.3 2676355.6 4152881.2 3275499.4 4220825.6 7087650.5 11291024.5 4235883.5 4362204.7 6270864 0 3158381.7 2461723.4 6386121.1 3216014.6 3758170.1 4270785.6 5917854.9 3098681.1 3270925.4 3083047.7 2308030.7 2717444.9 3203810.4 6372014.8 6015131.1 2664520.2 2402792.6 4967606.3 3432603.5 3882394.9 3271300.6 4911423.1 4804229.6 9152215.2 2086649.3 3046591.7 4037334.2 4890645.7 2195481.7 3560437.6 2080064.2 2943143.4 2466762.5 4610009.3 3975401.5 2351296.5 4054786.7 2152161 3098183.6 4752839.4 5847903.1 3799152.1 2808520.9 4393054.9 3814200.1 2681415.5 4437439.4 5358914.4 10922320.1 4058339.5 5061088.8 4514941.6 5066419 4696634.5 6996922.3 4591278.6 6070056.5 3498112 2091623.6 1992892 2428899.9 1315761.5 2655956.4 4168576.9 4039979.4 2567561.6 4250647.3 2851506.3 3103122.7 3960990.4 4429868.2 2795983.1 3794543 3351646.4 5182687.2 3739564.1 3813680.6 4485121.1 5464598.4 3286391.5 2852474.7 4356069.8 2810510.6 4911306.2 2284452.3 2507687.6 5773789 7211516 6022404.7 4009868.7 2321570.8 4767047.5 3922148.3 4843659.5 2611128.4 2711855.7 1327145.9 4894565.5 3058069 6455892.7 6942826.3 3768794.5 10286373.6 4390653.8 5042652.3 2409385.5 3177874.3 2760861.9 8310737.7 265.0306_24.3 C10999 44-Methylene-bis-(2-chloroaniline);Methylenebis(chloroaniline);MOCA M-H Unique NA 265.0306 24.3 3 265.0412_39.1 0 1091176.8 2815925.6 1047324.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2632002.4 1964208.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2414583.2 1772285.8 1931278.2 2824008.3 739497.2 1615169.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1620876.3 1937834.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1740062.4 2777089.5 1979918.6 1267335.1 1874442.1 2627243.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2189040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285658.7 2990571.4 1506219.2 1895326.2 1540793.9 2619379.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2553287.7 2290757.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 976982.8 3064022.1 3019662.5 967906.7 2261092.6 2860761.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2330671.4 1775857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2491437.4 1761386.4 3041972.1 0 265.0412_39.1 C11732 Diethyl phenyl phosphate;Phosphoric acid diethyl phenyl ester M+Cl Unique NA 265.0412 39.1 4 265.0538_41.9 4158887.8 1476448.2 1224190.9 906480.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250117.9 1042641.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199393.1 1353956.3 0 0 1605272.5 967172.6 0 0 0 0 0 0 0 0 0 289112.1 0 0 0 0 0 0 0 0 0 0 893097 1029759.1 0 0 0 0 4900151.4 0 0 0 0 0 0 0 0 0 0 5816184.5 350379.7 0 0 0 0 722050 768812.1 0 0 1035737.6 1012058.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234463.7 0 0 0 0 0 0 0 0 0 6885036 0 0 0 316628.6 0 0 0 431116.5 0 0 0 0 1377096.9 1385946.4 0 0 556541.1 1001509.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764912.6 793401.7 0 0 0 0 0 0 0 0 0 0 0 6715241.6 0 0 0 0 0 0 0 2091343.8 0 1266525.3 813269.6 0 0 1000365.9 1079244.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203998.9 935433.6 0 0 0 0 955365.9 0 0 0 253883.7 0 596141.5 0 0 0 0 0 5170583.3 0 0 1117172.4 1202715.2 0 3926995.8 265.0538_41.9 C06948;C07449;C11262;C12625;C16197;C16231 Diazepam;Metiamide;5-Azacytidine;Azacitidine;Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside);Biochanin A 7-O-beta-D-glucoside 6-O-malonate;Malonylglycitin;(-)-Maackiain-3-O-glucosyl-6-O-malonate M-H2O-H;M+Na-2H;M+Na-2H;M-2H;M-2H;M-2H Multiple InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N;NA;InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N;InChIKey=VRCBYTZZZFFKEN-UHFFFAOYNA-N;InChIKey=OWMHCYFEIJPHFB-GOZZSVHWSA-N;NA 265.0538 41.9 4;4;4;4;4;4 265.0692_150.5 0 670973.2 215673.6 236268.2 173884.3 0 0 0 0 243003.4 4054.2 166946 0 204065.4 99736.4 0 0 299577.7 0 0 431551.2 129248.4 0 306553.2 308488.9 849.8 0 0 285733.8 50864.6 0 0 0 97824.7 0 38302.9 395422.7 27259.8 0 0 21077.4 119059.6 66856 0 0 0 0 0 0 0 0 0 96499.3 96069.3 39794 74660 70724.8 169682.8 0 0 112683.3 117609.6 0 2279292.1 0 0 76039 0 113439.8 62231.3 174553.8 0 217055.3 0 65540.8 53224.5 0 166172.9 153021.1 233204.2 64057.7 191352.1 0 0 74434.5 0 62363.2 0 58203.6 0 81317.3 0 49748.6 0 116259.4 62520.1 224964.6 59254.5 0 61167.2 0 0 0 0 24192.2 0 759769.4 58316 0 0 0 0 0 99887.9 0 39238.9 0 0 595870.1 0 0 0 0 34896 538019.6 0 124634.6 0 0 0 0 0 0 0 0 0 470663.8 0 0 0 0 107532.5 0 0 0 0 0 0 0 0 0 0 0 0 248971.6 0 0 0 0 0 0 0 0 121116.1 0 0 294186 147769.2 0 0 0 334821 12398.9 0 0 0 37077 0 0 0 0 0 52320.8 144824.9 0 0 0 312619.2 0 0 0 0 0 0 0 0 0 0 10610.4 178007.5 0 0 0 0 0 0 76060.9 0 0 0 0 0 265656.5 0 0 0 0 0 0 0 0 131914.4 0 0 0 0 121353.2 0 0 0 0 0 0 0 0 0 100887 0 0 0 0 0 0 0 0 0 0 265.0692_150.5 C04068;C04069;C04193 Flavonol 3-O-D-xylosylglucoside;Flavonol 3-O-D-xylosylglycoside;Flavonol 3-O-D-xylosyl-(1-2)-beta-D-glycoside;Flavonol 3-beta-D-xylosyl-(1-2)-beta-D-glycoside;Flavonol 3-O-D-xylosylgalactoside M-2H;M-2H;M-2H Multiple NA;NA;NA 265.0692 150.5 4;4;4 265.0958_175 0 128117 166079.8 139948.3 0 0 0 0 0 0 0 0 48785 0 0 0 0 0 366848.2 53018.8 0 81581.9 59227.4 0 252592.9 131687.2 148826.2 37415.8 131076.6 0 120071.4 0 99810.4 66412.6 411068.1 77381.1 88119.5 90308.6 104280.4 112545.3 78665.3 0 112004.1 0 0 63249.2 0 0 148726.9 133258.4 0 102955 193368 139193.4 9929.6 41744.4 73164.6 67754.3 76836.7 44618.8 69475.9 97154 44085.5 0 641328.4 120547.6 74120.3 114592 85789.5 139368.5 101535.9 88845.1 80045.2 83526.8 155636 144783.1 72242.4 98464.2 88757.3 0 123600.2 148765.7 269123.3 230289.8 0 102169.3 247381.9 96601.9 102845.5 91206.2 219844.4 176958.5 106251.4 131112.5 106770.8 133658.8 113985.3 123538.2 155333.5 204608.5 92326.7 116698 86141 342538.4 0 0 0 0 0 46373.2 29870.6 218555.7 0 0 0 30524.9 52491.8 0 0 182020.7 58325.2 0 40914.1 146998.3 100106.5 0 116098.1 53414.7 0 62173 53797.2 245787.1 82917.6 56567.1 62648.4 217720.5 213130.6 0 112488.8 0 106787.8 128641.6 0 166877.4 172164 70369.4 109168.5 479749.2 0 584451 2801.7 36367.4 23164.8 54024.5 199477.9 183148.2 54250.8 40664.5 46335.1 95875.8 13641.4 75095.7 82253 77294.2 88142 301411.6 0 103724.4 123583.6 89179 114355.1 68473.9 83448.8 13665.8 37398.2 103611.1 87298.9 216124.3 108214.7 173142.3 100717.1 249992.8 187431.2 151402.7 135652.2 142232 307644.9 145678.4 106281.3 89014 98831.8 172149.8 202600.7 232274 263766.1 162969.8 252965.7 270445.1 0 87395 103075.5 91650.6 0 0 0 0 0 0 0 0 0 0 0 0 196263.3 0 0 60599.5 85188 0 0 60150.2 90301.3 109536 75693.9 0 0 0 76607.8 81452.5 71430.4 281103 94293.5 0 0 70130.3 80959.4 84241.6 378262.9 86992.5 96916.3 75866.5 104002.5 0 457368.3 0 368723.1 265.0958_175 C02957 8-Oxodeoxycoformycin M-H Unique NA 265.0958 175 3 265.1081_55.9 605892.5 720564.2 559943.2 709596.3 145993.6 599691.1 858509.1 222047.5 739746.3 1079694 648023.5 609393.8 501275.1 288079.8 301448.6 241205.4 353994.2 183448.7 947174.3 671465.3 897301.5 561804.3 698768.6 525181.9 686487.5 740301.5 570876.1 884043.4 831471.4 653473.3 480669.6 314420.2 829020 773592.6 530188.3 747660.3 217136.5 589645.5 286117.1 522267.2 560708.9 726545.6 302453.8 520958.2 1000970.2 689272.7 380051.7 258372.5 534378.5 538583 775169.9 702529.7 656184.9 615598.8 545420.5 652443.1 470945.2 479856.6 905544.3 474504.3 630308.7 870199.7 689876 740687.5 698894.1 740153.9 724284.6 539770.8 1032660.5 1102179.9 431069.9 390270.4 372179.3 522836.5 521316.8 499905.9 356365.5 473692.1 295911.5 438392.6 1053403.4 452482.2 1413147.2 211072.4 526518.9 519513.2 494722.9 939238.1 486097.2 628508.7 523096.2 872205.6 461442.1 433722.6 148495.9 225256.6 504504.1 429696.1 475295.3 625257.8 613096.3 556556.5 466960.2 595454.4 455163.5 332456.4 810392.4 317187.2 403389.2 523531 685917.5 586283 762006.1 371060.4 639635.7 761608.9 633872.7 537428.3 236585.5 610698.2 306539.4 667483.7 510633.5 438991.2 667391.7 553032.3 374469.8 460915.9 399823.4 372663.2 397368.3 1019793 1020054.9 564933.6 393718.4 1012796.1 556033.3 397670.1 644772.9 379501.2 554251.4 967706.3 415853.6 622117.6 662383.8 917307.2 880357.1 1180475.8 1115305.3 595385.9 724030.5 742065.5 587255.3 411328.5 1119360.1 272000.5 132240.6 679913.4 374707 428345.2 233174.1 564915.9 363302.5 665784.9 1031378 760980.6 815126.8 897415.5 555326.2 200181.9 656517.4 334705.7 287494.9 647683.6 343059 207646.2 573861.7 504210.7 743946.2 971394.2 695112 622370.5 880761.5 200531.6 757632.9 658487.7 527990.5 376654 715479.2 331288.9 464433.9 713990.7 557389.9 738820.1 625953.5 773965.6 806372.8 628028.4 617501.7 538111.3 418909.1 437011.3 590436.2 491402 870246.7 629466.4 702896 642272 636005.1 1320033.5 472186.3 495788 908546.7 567150.3 1046049 721622.9 741406.9 488985.1 658592.3 823168.2 317662.5 705613.7 469019.5 447770.1 557490.5 507662.5 427711.8 1028201.2 278940.2 686557.4 525363.1 587657 559347.2 244433.6 505579 527642.9 648619.5 470410.6 1395179.3 492275.6 366568.5 485073.7 239247.8 350859.4 344848.9 454540.6 476330.1 265.1081_55.9 C07263;C11739 Nevirapine;SB 200646;N-(1-Methyl-5-indolyl)-N-(3-pyridyl)urea M-H;M-H Multiple InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N;NA 265.1081 55.9 3;3 265.1356_61.8 0 0 187877.4 287050.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158275.9 159389.6 0 0 0 0 0 25627.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184619.1 169613.7 0 29715.9 202849.5 209402.1 0 0 0 0 0 86941.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244839.1 226899 177549.6 0 0 0 204003.9 0 0 0 0 188927.9 0 0 44299.5 0 0 122364.7 0 0 0 0 0 182671.5 167258 0 0 70126.1 68423.1 0 0 0 0 0 0 0 0 0 0 0 511580.4 0 0 0 0 0 0 0 0 60989.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44820 0 0 0 0 0 114782.7 648200.2 0 0 177721.5 172833.2 0 0 0 0 64553.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186421.5 142629.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233645.7 0 0 0 66539.3 79758.9 0 0 0 0 33690.1 0 0 0 62026.9 60318.1 0 0 50416.5 0 0 0 0 0 0 45301.9 62467.6 66068.1 0 0 0 0 0 0 0 0 0 0 0 0 90922.6 0 0 0 1783693.5 0 0 62922.4 77765.3 0 0 265.1356_61.8 C09052 Borreline M-H Unique NA 265.1356 61.8 3 265.1479_22.6 1560316.1 1969005.7 6824097 11166696 2450699.2 2127033.7 4089436.7 1900710.6 2038811.8 2057521.1 3202817.6 1534277.5 1767848.1 1859016.7 2172815.2 2386256 2322122.7 1833359.2 2686463 2513589.1 2630973.4 2745618.5 2905523.3 3512734.4 3270746.6 2999082 3188260.6 3414970.9 3209261.1 4262187.7 3517473.7 2708268.3 3134382.1 2857631.5 3651847.5 3339663.5 3218470.9 3667954.7 3818588.8 3263623.6 3465905.3 2640436.4 3346901.4 2486175.2 2659112.9 3713370.5 3245120.8 2525323 3271310.4 2919783.6 2190309.3 2804265.4 4882228.9 4708361 4713620.4 4868756.4 4400947.7 4228245.7 5057950.9 4393682.6 3314999 5793366.8 5368796.2 4490279.2 4294125.4 5292278.4 3311469.3 4334925.4 4195556.4 4186026.3 3258650.4 2342774.5 2773990 3370744.9 2657575.4 2502487.8 2373803.8 2692048.4 2841302.6 2845674.3 2163993.1 3056384.5 5819115.6 1824819.9 2125178.4 1550146.7 1523880.6 1466450.6 1655706.7 1621997.9 2154602.7 1960730.3 1246962.9 1417445.1 2749037.9 1859792.4 2011939.1 582760.5 1118682.2 566589.9 1770305.9 2277373 2003421.2 2671243.4 2637549.8 2130026.1 3093841.1 2356402.4 2642456.8 2647980.9 2432927.1 9887661.6 3158065.3 2987358.5 3553684.1 4794472.1 2899495.8 3649534.1 2936927.8 1982256.7 3249621.4 2744600.4 2784823.4 1933288.3 2285027.8 4521922 1679655.2 2444036.6 5610071.9 3281289 2806725.2 2680261.9 2047367.7 4317082.6 2677493.3 6730128.9 2291935.3 1126436.9 2644270.3 4148251.4 2706783.1 2877771.7 3189318.7 4428129.2 2827393.1 2296459.9 2133723.2 2373537.5 1773211.6 3425033 7073470.1 2565419.8 2116605 4628397.8 1704755.6 3255406.5 2582752 4036611.1 3467837.6 2343471.2 3390730 2389674.6 2865335.1 1856024.2 5376350 2123553.3 3911994.4 5440819.4 2624490.2 2009810.4 874382.2 2081527.7 2786937.2 4547715.2 3315070.8 3197199.3 2558535.9 2078908.3 4135407.1 2248347.7 2008238.5 2095682.3 2145418.1 3187487.9 2080787.4 3966057.7 2069336 1641946.3 4576200 1200739.9 1250239.9 1324886.1 2927629.5 1847143.5 3056113.6 7802504.8 4845354.5 2751263.7 1702628.2 2624358.6 3438838.8 5549202.4 2360765.2 5118683 3619952.2 4952762.6 3200277.2 2434630.2 3720689.4 4472032.6 2140181.7 3037547.3 4290386.2 1955715.8 2361414.1 5132342.2 1603465.8 1927512.5 1849570.2 4055368.9 1329916.6 3548807.1 1154666.4 4438969.7 3960804.3 4370049.2 4337206.6 2973759.5 4738924.3 5062508.1 3064600.6 3519557.8 1015094.7 3461216.1 924552.1 1351452.4 0 487968.3 2910741.8 2983771.5 3689533.1 1811029.8 504453 3129350 2565413.4 1056765.5 1473327.7 265.1479_22.6 C05468 5beta-Cyprinolsulfate M-2H Multiple InChIKey=KAOLEMQCYWHOJQ-UQACNIHJSA-N 265.1479 22.6 4 265.1479_287.8 4688676.5 2948884 3151784.5 2712481.6 2293035 2403949.5 1112616.7 1194623.1 1815621.1 2970675.3 1788788.9 1781699.7 1968581.3 1392765.9 2025243.4 1558197.4 1817965.8 3394880.6 3660884.9 3923722.6 1777221.8 2151239.6 806605.8 2287374.7 1914942.2 2534611 2301910.9 1586194.2 2243909.7 1800626.2 2776982 1446483.7 838633.5 1561583.7 3222527.9 1015640.6 4033306.7 3031672.5 1853826.4 3625291.8 3374564.2 3691190.9 5140524.4 2952011.8 2606947.5 2141571.3 3662374.3 1903158.9 2322495.6 3258995.4 3555928.3 1661902.9 3665277.6 3836955 2738558.3 4657599.6 3646601.9 4062965 2500551.9 1736990.6 3940103.5 4147648.5 2075349.9 1759958.2 2203481.8 2425021.9 3130644.7 1882739.4 3015697.2 2491126.5 3415856.4 3665875.7 1566319.5 3497602.8 3960611.6 2567179.8 892913.1 1917956.6 2156520.2 3018473.9 906708.6 3041116.6 963372.5 1814137.7 1786356.1 1040436.4 2238611.8 863834.1 1129736.9 1279534.5 2334257.5 2910178.1 1650384.9 2082957.9 1331201.3 2142148.2 3106466 2280522.6 2977747 2661948.8 3949272 2915848.6 2322149.5 3951631.4 1673220.8 1748060.4 2667575.4 2470220.7 1948597.3 1765450.7 2694553.4 2996652.3 2968738.4 2722712.8 1326417.8 2188880.4 1858311.9 2013872 1578678.7 3083289.3 1487746.4 1521224.9 2399055.4 1714753.4 2724616.5 1994354 2922584.5 2239319 3130195.1 1578121.7 2645656.3 2975897.2 1677520.8 1944077.7 1503410.3 1726593.5 2560488.4 6657944.8 2353368.6 2725097.2 1695053.8 1762733.4 2206602.3 1878469.1 1854238.8 2171155.9 1639581.5 1364877.5 2229052.1 2863716.8 1973821 2609843.8 2064319.6 2206877.1 4104881.1 1835389.2 2222572.1 2751460 3251058.1 1737139.9 1916166 2347740.7 3473542.6 1325177.2 1369920.3 3654304.3 3152211.4 2437071.9 4356589.8 908310 3940812.3 4827541.1 1616319.9 3689980.8 4517674 1932318.2 1396445.1 2105014.3 1140030.9 2064007.9 3118627.4 1654396.8 2526574.4 2964168.2 1687567.3 1315047.9 2956441.2 3588162.8 2326139.1 1812951.4 1998233.2 1957170.2 1482616.5 1990303.3 1239009.1 3622406.1 1526798.9 1458326.4 1887150.1 2572514.1 5042606.2 4688068.5 1836908.4 3280904.5 2189416 3171293.3 3695518.3 2099569.6 2350089.6 2651157.5 4104730.2 2049375.3 3525124.8 1136055.1 3200467.8 2789898.5 2264003.7 2846837.1 2101608.6 2236986 2031790.5 1082656.2 2348416.8 2186993 1493075.1 3202972.5 1588911.3 3026917.3 1457517.8 1271730.9 3334913.3 2442009.8 1022363.3 3443439 1266967.3 997508.1 1616238.8 1658077.3 1205619 3413840.8 1457531.4 1501228 3469947.4 1164349.3 2987281.4 2071169.5 2851282.9 265.1479_287.8 C05468 5beta-Cyprinolsulfate M-2H Multiple InChIKey=KAOLEMQCYWHOJQ-UQACNIHJSA-N 265.1479 287.8 4 265.164_217.8 0 605767.5 643634.9 566487.4 589460.2 583151.1 614824.1 653474.4 548414.9 661808.4 555938.4 617526.8 4384149.5 1746379.5 1480219.6 607876 633475.1 573258.9 2229291.2 1853555.7 1218501.9 0 555644.7 0 595074.4 0 484959.3 611134.6 1120803.7 0 848288.9 929154 615001.1 641817.4 1424553.8 0 787167.7 1687227.8 751305.4 560437.5 1206180.5 1355670.9 709371.6 656233.2 781300.9 884213.5 437651.5 971858.7 1558054.7 1582796.8 2819483.8 1166091 0 531111.6 1251333.7 1474091.9 7475.5 2012123.2 356072.7 199978.7 228304.1 2055891.9 1625829.7 0 2560155.4 616405.3 0 1534512.4 150461.5 0 801373.7 0 0 553544 401977.1 993890.5 46466.6 0 896386.6 810879.7 0 0 835692.4 24360.6 0 1968200.8 3400480.2 1650173.8 756048.1 29661.1 0 0 0 2774378.9 1292284.2 2629536.7 0 0 0 2434901.3 257503.9 0 0 622202.2 0 0 0 1461356.3 1503317.7 789057.9 285867.6 705862.6 2340539.5 0 4392354.2 1183656.2 0 0 0 0 0 866455.3 2918885.6 0 0 0 1754109.3 501499.9 0 0 666183 429520.2 1012634.3 1114329.3 955621 0 0 257725.9 0 824369.9 1391307.6 0 0 0 0 0 0 0 0 0 0 0 730202.5 0 1647192.3 0 118589 0 1826928.1 0 0 0 0 669808.9 0 0 0 0 0 509105.5 493992.7 0 1721356.7 0 0 2580631.4 387569.6 3639939.7 261710.9 0 0 911916.4 378108.8 0 1046804.5 0 0 0 302111.2 486561.1 0 1944856.4 0 1140199.3 102852.8 0 0 0 0 0 0 3308583.3 627771.2 3183836.1 349481.5 325223.5 648691.8 493890.4 1206681 820318 1086422.1 2173790.3 807514.9 472799.1 863170.9 416743.3 4367247.2 681967.4 1079935.6 1854939.4 0 573576.6 641181.8 0 338311.8 1271974.5 1653164.8 353322.9 773920.4 443082.9 1061891.9 1101906.7 332372.1 517365.1 378726.3 338333.7 341047.2 894054.4 349896.6 2350131.1 0 1101899 0 0 0 1212130.6 426440.5 265.164_217.8 - - - - - 265.164 217.8 4 265.1809_205.5 3547257.9 2543894.5 1217654.3 1288186.6 2695936.9 2514431 1766375.6 2451699.3 1806561 2376802 2845716.9 2431219.8 5149784.2 2378216.8 2668803.3 2628317.1 2576426.5 3304724.4 2608645.4 2334415.8 2227530.7 2154731.1 2064725.6 2237560.2 2462086.5 1405287.3 1825165.3 1584484.3 2871314.4 3558018.2 2610195.2 2846034.6 2421485.6 3128347.2 2107733.2 2561671 3215576.3 2735448.1 2571035.9 3730222.4 2885741.8 3000102.9 2855718.4 2522203.1 2998559.3 3455058.2 3916718.7 2539628.6 2134845.3 1743826 2802525.3 2323155.3 1692563.9 1543150.4 3401578.3 2505888.8 2563662.3 2708551.6 2550988.2 2472901 2426630.8 3075460.5 2315781.3 2734338.2 2407023.8 2812908.4 2641901.4 2297309.3 2821171 3057815.9 5181468.7 2071245.2 2120210.6 3530528.5 1428965.8 1715885.8 2459154.4 2549805 2829450.1 2906634 3685671.2 2843694.1 2171175.8 2590877.3 3458300.1 2839068.6 3010887.5 2545619.8 3744208.4 2565504.7 2455528.5 3705254.3 2634658.9 2593999.2 2179976.1 2199125.5 2466047.2 1193194.9 1167663.6 1692732.7 1855968.2 1242053.5 1327993.8 1899661.2 1996074.5 2127504.3 2183023.5 2847686.6 2647644.4 3473277.5 2682299 2180326.4 2914942.3 2583952.7 3454320.8 2163459.5 2323409.7 2503751.4 3395429.8 2421065.2 2471777.2 3059507.2 2068650.1 1497984.3 2290182 3399332.8 1918682 2245921.5 2160632.4 2715532.8 2863604.2 3919278.6 3194510.8 3060655.7 3579720.6 4042032.8 2378261.2 1550765.7 2859463.2 3679318.3 2980311.6 2508458.4 3861034.5 3351511.1 3328938.3 3525774.6 2066300.8 2133139.2 2297872.5 1946900.3 959560 1100022.7 1987800.1 2526728.4 2260837.7 2370428.9 1950366 2137092.5 2269727.1 3827344.8 2029240.1 3418423.4 2243296.6 2361948.3 3384946.1 3426772.8 2197810.3 2709192.5 3885812.6 2868809.3 2303281.8 1903038.2 2219025.5 1225772.4 1369727 2485194.9 2904680 2450453.1 3310933.8 3363274.1 2676214.3 3475126.2 2865748.4 2633765.4 3223404 3135427.4 3426176.6 2594313.8 2481240 2583956.6 3994596.8 3277410.2 2171576.1 2905384.4 2545430.7 2982312.4 2302016.9 1826913.5 3944209.1 2351653.8 1605770.2 1671371.8 2482352.4 2750169.5 2472673.9 2242755.6 2304833.7 2218962.6 2283958 2041590.7 2755919.9 2354723.7 3683631 2574624 2515837.1 2583590.8 2120129.5 2354760 2276533.5 2434565.5 2960028.2 2208766.5 1610714.8 1626991.6 2412818.1 3646820.3 5752246.1 2306705.3 2152795.8 2843949 2163292.1 2617674.6 2672508.3 2581923.8 1737060.3 2428660.9 2952871.1 2587337.7 2780027.4 3010324.7 3137821.4 3785125.7 3352422.9 1803617.5 1881486.7 3387069.8 3567737.9 265.1809_205.5 C04834;C09693;C09694 Juvenile hormone II acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoic acid;(2E6E)-(10R11S)-1011-Epoxy-3711-trimethyltrideca-26-dienoate;(2E6E)-1011-Epoxy-3711-trimethyltridecadienoic acid;Juvabione;Juvenile hormone III M-H;M-H;M-H Multiple NA;NA;NA 265.1809 205.5 3;3;3 265.2172_226.8 4876859 3893495 5173520.6 5374125.2 4987334.8 5912765.7 2990698.5 4488630.7 6119211.3 15714094.6 8464750.6 4361199.7 4907059.5 3084634.4 4886779.6 5521639.1 5559460.5 7016841.9 6991226.9 12680555.4 21896858.7 6731706.7 2913986.5 4623483.4 7058310 6090591.3 6055392 5330546.5 7512811.9 8618371 7144814.3 6917781 14608936.4 8110491.7 4260108.8 8138150 8857804.7 6322822.8 2607385.6 8111737.9 1469281.7 6614760.2 12799186.3 7520824 7637051.8 3896958.5 8093090 3887458.5 5168323.2 5138422.4 4264186.9 3704680.2 6752695.2 6455551.5 8098247.1 4583571.8 13184815.8 10874182.2 3759444.1 5404908.3 8387795.2 9108861.6 3298958 6040802.9 7920057.5 10348563.1 2577561.7 2968580.8 8527730.5 11965027.5 8688007.7 11440298.3 3970918.2 7434914.4 6094675.8 6443450.6 1151777.6 3807686.5 7715441.7 11843821.4 6218598.8 6184221.7 7623646.8 7565300.3 4951955.2 1552732.2 7388006.1 1658367.6 5461541.8 5843483.2 2850477.7 4912113.5 5456578.5 3053071.5 12201018.2 6174641.4 18824526.8 5496422.2 5493317.6 3330654.3 3722646.3 5312714.3 5239073.8 3084256.2 15098805.4 5221861.1 8438211.9 6071365.5 14108276.9 11108055 3878953 4428861.3 9224012.3 4902622.3 14814676.6 3042417.7 13132729.3 5122743.8 8214229.2 8967860.2 987672.3 8665890.1 7948226 5445161.4 10247669.3 11767091.4 5469443.4 5154390.5 6218571.2 5267261.9 2176877.4 13999708 8973486.9 6823644.2 4245472.7 3948728.3 5251749.4 3077625.5 8247015.5 9632768.3 3505224.2 6719298.1 1430900.1 1488475.4 6447566.7 7835481.2 6164541.1 6169322.3 3716739.9 4062642.7 5938836.9 5887120.3 3671201.2 1757831.9 9772986.2 3691244.8 6991781.1 5239541.7 4630159.2 9116232.9 4125201.7 6785820.8 5440937.6 13462953.5 6615954.1 12420323.9 10944871.3 11860589.6 5237397.5 5029229.5 7094875.5 2229115.1 3319821.7 6137991.5 6096686.3 2499312.9 13715585.3 3841291.4 13927585.7 5977219.5 7576723.9 2382522.8 6037270.9 9036568.3 11250408.9 6021387.5 5229038.3 3146119.3 2472737.9 8583231.9 2183141.5 4248249 9286052.4 12636945.9 12305077.5 3223078.4 8232918 5214164.4 3558404.5 3601020.4 5507392.7 5166009 8497051.3 9043052.7 4359812.4 4652635.6 8751716.4 4524355.5 3727425 6054262.5 5632099.4 9852404.1 12539006.3 4855307.6 8091035.9 4489446.1 22247574.4 5067225.2 5894929.4 7143708.7 11355746 7776526.1 5044280.7 4962149.4 8593362.9 8050298.9 4120849.5 4413263.6 8767967.7 3337598.2 10199193.8 6219449.6 5426202.1 6586797.5 4312073.9 6538139.2 2514832.3 8926236 6781274.4 9776689.6 816768.5 10930252.2 3830005.1 5075412.3 4956625.6 3272978.6 4275498.8 265.2172_226.8 C18862 Hydroprene M-H Unique NA 265.2172 226.8 2 265.2269_150.3 0 644117 278992.5 312875.2 198084.8 2425.8 0 0 0 293902.4 0 99472.3 0 209523.4 87711.4 0 0 288134.8 0 0 0 112052.7 0 318864 311970.1 0 0 0 292863.1 0 0 0 0 98527.4 0 0 384981.4 40861.9 0 0 0 73504.5 0 0 71847.8 0 0 0 0 0 8526.1 33230.6 92144.4 82389 0 48604.3 0 175803.6 0 43621.3 120659.4 133645.9 38008.7 2290876.1 59375.5 0 69148.8 0 0 0 173250.3 0 212169.5 0 74927.8 72510.2 33722.9 157387.5 153808.4 236228.2 50914.2 192381.7 50479.2 87045.3 70461.4 0 71071.5 0 78092 0 84916.2 58443.8 0 0 109327.5 71208.1 232391.7 72107.6 62722.6 38514.4 0 0 24055.1 0 0 0 797722.8 19084.7 0 0 0 0 0 116352.3 0 107050 0 0 592625.3 0 0 0 0 37202.4 571619.5 0 125253 0 0 0 0 0 0 0 0 14196.6 544017.1 0 0 0 0 114318.1 44245.4 0 0 0 0 0 0 0 0 0 0 0 322373.6 82468.4 0 0 0 0 100915.3 0 0 0 0 67077.8 263756.4 0 0 0 0 265454.3 20006.9 0 0 0 0 0 0 0 0 30700.3 7728.6 179889.9 0 0 0 359415.5 0 35579.6 0 0 0 0 0 0 0 0 0 103971.4 0 0 0 0 0 0 0 76440.6 0 0 0 0 236781.1 0 0 0 0 0 0 0 0 99436.8 0 0 0 0 141811.3 269535.2 0 0 0 0 0 0 0 0 81298.6 0 0 0 0 0 107286.1 0 0 0 0 265.2269_150.3 - - - - - 265.2269 150.3 4 265.8425_30.7 2845031.6 3141770.7 2698977.9 3988551.1 2488377.4 2671090.3 3515136.8 1954727.5 2339399 1751563.2 2453255.9 1883398.9 2131726.6 2329853.9 2704119.2 2653026.4 1580617.7 1727773.2 2588756 2481425.8 2481783.1 1935725.2 2497990.7 2385067 2597143.5 3756982.2 4282317.5 2584514.8 2764241.8 2270188.1 2289520.2 2360434.2 2422166.9 2451275.7 2278105.7 2217130.1 2870499.9 1941112.3 2195062.6 2438737.6 2828109.6 2648922.1 2469628.9 2811671.7 2523242.9 2041466.2 1750893.6 1386059.6 4586879.9 3710202.6 9664050.3 3959925.1 6044624.8 0 2320011.3 2672025.6 1861688.4 2030760.1 2081175.2 1882203.5 2474963.9 2421569.7 2235607.4 2179345.2 2791066.4 3196346.3 2742908.8 2524724.4 1722347.5 1911100 2368572.2 2324907.1 2564251.6 2209801.2 2769576.4 0 2189906.8 3034038.4 1967643.1 2175757.1 2200596.8 2697617.1 2679406.5 2348142 2132800.7 2159860.9 2236612.9 2468586.8 2298949.8 2186447.7 2020212.3 2726435.5 1964445.4 2412973 2275662.2 2157947.1 1892083.6 5570206.3 7007703.4 6757190.8 4615088.9 8978855.1 4334483.5 1987767.3 2722441.8 2584201.4 1864509.8 2095078.8 1445207.3 2176875.2 1926332.5 2567216.6 2389158.5 2348568.9 1871405.2 2090229.5 2172928.4 2297926.9 2360444.3 2573379.8 2243838.7 1957191.3 2502489.8 5061976.4 2335250.7 2484661.7 3576675.8 2315611.6 2404885.9 2092195.3 2355799.9 2636470.7 2483364.3 2540001.2 2288571.3 2604385.9 2458686 0 1939660.8 2384203.1 2691173.4 2525432.4 2341779.2 2405454.5 2518252.8 2532801.6 4269580.5 3675591.9 1709041.2 2994769.6 4475072.9 3835691.5 2033105.7 2270283.3 2909551.5 2908018 2558017.8 2519124.3 1983549.7 1075651.4 2296617.3 2047086.6 2088933.2 2718217 2793101.3 1846192.3 2908912.9 2634678.4 2503086.4 2825849.2 2029014.8 3438199 1820650 1838060.1 866951.2 3208670.5 3338206.1 2695708.4 2769931.6 2362602.1 3113063.2 2540572.4 1866127.3 2475179.3 1553563.1 3082659 2774631.9 2477096.3 1967354.1 1755744.6 2042791.1 1849518.3 2064802.9 3640238 2488849.2 3254925.1 7246667.4 4368670.3 5553853.7 9465831.4 3814764 3969958.2 1898333 2353528 2196243.7 2821346.6 2327490.7 1841974.3 3079792.4 3184036.4 3229907.6 2146374.4 2416242.2 1759524.8 1650231.1 2566476.4 2363433.3 2343049.4 1813244.9 2462654.3 2606526.4 2027233.6 4565496.4 2982523.9 2285454.3 2056961.7 2347494 2054490.7 2207884.5 1745424.3 2222232.2 2101549.9 2631654.7 2544582.1 0 2687505.5 2724521.7 2261069.4 2430622.3 2738316.2 2481409.8 2851459.5 3204141.1 4043565.4 2166912.6 2551354.8 2686201.9 265.8425_30.7 - - - - - 265.8425 30.7 4 265.8806_35.2 1186202.6 0 0 0 1065650 0 1069255.1 1954208.6 2310568.5 1096424.1 1955236.4 0 693324.8 1163407.8 1851462.8 812975.6 1772209.5 1316003.4 2014324.7 1742443.7 802827.5 1123297.1 1331943.7 330466.8 603822.7 0 0 1764936.5 1270837.2 1332684.9 1214567.3 1327097.3 974849.5 1050380.1 892135.4 578643.7 1802905.1 974514.1 0 1395867.9 1351480.8 0 1256853.3 949633.7 939054.1 881802 1576499.3 0 0 0 0 0 0 0 2612133 1331278.8 570154.8 1084425.9 1063638.6 1896958.9 649482.4 1030707.8 1580471.1 1946108.2 1679515.5 1067707 910151.1 1401817.2 1269691.5 884052.4 815559.4 682016.8 1573774.6 716453.9 0 0 1379825.6 1513499.9 720471.5 978203.4 1177472.7 1649324.7 1370030.6 1169219 2220893.5 1297266.5 725111 880406.9 1399903.5 1766296.2 1470336.7 767482.6 888037 1278218.8 1133521.1 2047752.3 1121553.3 0 0 0 0 0 0 984602.4 1588819.1 2036616.4 1062407.6 1050325 1485662.6 765474.6 2063501.2 1436445.3 1441883.1 805776.2 1580301.8 1983168 641160.8 520570.7 853220.7 1037960.8 1565365 984484.9 1290907.8 0 1397272.1 865104.6 0 1058199.4 849147.5 2794482.6 765271.5 1422758 854929.8 1705359.4 796958.9 1331781.9 1110113.6 0 1294766.8 1378172.1 1364903.9 1601453.4 1151279.4 1286198.3 1866936.8 815902.6 0 0 0 0 0 0 0 1136980.5 2917952.2 1015978.8 0 0 0 1014616.6 1589926.3 1085825.4 801325.5 685207.6 0 1059850.2 0 0 872218.4 1524199.1 1372059.4 0 908157.1 0 0 0 1160082.4 1402212.5 1124493.4 1305913.2 1223593.6 782351.7 0 1244965.8 0 0 0 0 2088297 841806.3 1327386.1 0 0 0 1247671.6 1414937.8 0 0 0 0 0 0 1425943.8 491428.6 1463148.9 891161.9 931021.8 818095.5 673828 1560977.9 2488737.8 1383806.4 1280524.1 2374096.9 1985475 1006371.3 1106925.9 1934333.7 1344398.8 0 1060101.7 649109.3 0 0 701166.1 1566778.7 1073844.8 1379477.3 1033957.1 1107263.3 1553616.9 1526265.6 0 946278.3 0 714693.6 0 1153470.8 1491184.4 1163025.1 1279227.5 0 0 0 0 0 1236711.2 265.8806_35.2 - - - - - 265.8806 35.2 4 265.894_42.2 0 0 0 0 0 575384.4 0 0 0 582860.9 0 0 0 535673.6 0 0 0 0 0 0 0 798032.2 0 580709.4 354161.7 0 0 0 1282800.7 445123.5 709300.8 0 815078.1 0 1287038.9 543015.4 809829.3 322304.6 0 0 0 0 1177137.5 0 634863.6 708614 0 0 0 0 0 0 0 0 1513222.1 997326.4 314961.8 1031755.6 0 1271946.3 369200.6 417148.5 668362.5 1073210.4 1115144.8 0 769833 0 0 0 622121.3 826744.9 0 0 0 0 653386.7 762089.7 0 0 0 0 409917.7 0 723666.2 1398494.8 0 808881.6 795302 0 0 0 270085.7 0 0 0 0 0 0 0 0 0 1120079.6 421872.4 0 0 264411.8 0 0 0 835389.4 0 1050569.5 0 0 0 0 0 0 0 0 0 514079.2 0 0 0 482696 366605.4 0 0 0 0 1090239.4 0 0 0 0 0 0 0 450571.4 0 0 803053.7 1097329.5 0 0 0 0 0 0 0 0 0 412625.1 0 0 0 0 0 0 0 687402.6 0 0 1025875.2 0 0 611430.8 0 0 0 0 0 0 0 0 0 829693 938370.2 404924.4 551729.1 0 489425.2 0 0 0 976006.4 1107355.6 0 0 0 0 0 1285679.4 998324.5 0 84255.8 0 0 0 0 915619 0 0 630770.4 0 163435.1 0 0 0 0 0 866386.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1143590.8 0 0 0 0 0 0 0 0 707315.9 0 0 1026373.4 0 0 0 0 0 0 265.894_42.2 - - - - - 265.894 42.2 4 265.9948_37.9 577276.1 0 0 0 966749.8 0 0 0 0 0 2180565.9 0 0 0 0 0 1857935.5 1216103.5 2823346.5 2467746.5 0 0 0 2445259.7 0 0 0 1354192.2 0 2022890.3 0 531706.6 889846.2 0 0 1737048.6 700817.8 0 0 0 0 0 0 0 0 0 1798798.8 0 0 711562.1 0 0 0 0 0 1541541.5 0 0 2257183.8 777374.2 0 4583180.1 0 1051225 517279.9 0 0 0 1383517 758534 3371506.3 0 0 0 0 0 0 0 0 852413.3 1153178.7 1149488.1 0 0 0 0 0 1050565.3 0 1641906.2 0 1536507.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2422701.3 0 0 0 0 2780325.1 0 0 0 1486297.8 0 1595143 657710 0 0 0 1181222.4 0 0 0 0 0 0 569267.5 0 0 0 0 0 0 1604511.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2828404.8 0 0 0 0 0 0 0 0 0 0 0 0 0 574061.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1946512.6 0 0 0 0 0 1981205.3 0 0 0 0 0 0 0 0 0 0 1226386.9 1381214.1 0 0 0 0 0 0 0 0 0 0 1051322.4 0 0 0 0 0 0 0 0 265.9948_37.9 C05155 5-Amino-4-chloro-2-(5-hydroxymuconoyl)-3(2H)-pyridazinone;5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone M-H2O-H Unique NA 265.9948 37.9 4 266.0176_34.1 2609420.5 8580931.9 4006750.8 8702882.1 494110.8 20695123.1 37383388.6 0 2008778.6 1758508.9 2666940.2 1277489.1 22528450.7 1903120 18806659.7 4833318.2 0 0 0 0 1999750.3 20196564.3 36985232.7 7873196.5 0 2352518.6 0 0 18028567.7 2652844.9 2695144.7 719848.3 0 1771519.1 0 0 7283959.7 0 0 28526388.1 2366259.1 3606096.7 15328405.6 0 1349232.7 26246295 5503983.9 747048.4 0 0 6009736.2 0 0 0 3272336.7 12640531.7 15724459.9 16733068.1 5414837.4 0 0 3442400.9 10379570.3 3416715.6 0 0 7271592.6 3279941 5367952 5189698.8 0 0 3465190.4 58204269.7 0 0 0 3809913.3 2749456.1 6549875.6 3343888.9 6094599.3 6032624.2 0 0 6644180.5 0 6052374.1 0 5568162.1 6996046.5 2378628.2 6558505.3 62127689.3 3082712.2 3520577.1 6046868 0 3185317.1 3392699.8 7214776.6 2928055.8 0 0 1081479.7 819193.7 0 0 586316.7 0 5786923.8 23235026.4 7460964.7 5392655.1 1301960 13179379.5 0 4196382.6 0 0 0 4869302.4 1453299.2 1372704.1 242811.5 41348976 8461409.8 650972.8 880316.2 0 0 38706926.7 14569391.3 30838496 571053.5 37012467.2 0 0 0 936005.2 0 16219220 0 10679283.6 0 37129413.9 1966674.1 2580413.4 3565474.2 0 28506.1 79010.2 30570506.5 14934343.7 1599269.9 0 0 13450852.8 11890175.3 7729178.3 0 0 5043514.2 23186054.9 25669419.5 13871178.8 1448502 933467.4 945039.3 0 18351788.9 4284343.1 0 954531 938922.6 0 2902026.8 8037685.5 43488747.2 0 0 16020643.2 0 0 13983948.9 0 703163.3 5253874.1 40853804.7 0 0 0 43856120.8 16502475.3 0 0 1236308.9 3823255.3 2168125.3 9620302.3 0 4284110.2 1042000.1 6518761.9 25442069.7 4767934.8 6717547.8 4764768.5 1389389.6 2582172.3 1516878.9 1438806.5 3549194.9 7831937.1 33369671.3 25653648.3 4363110.7 1157619.9 8158650.9 28617260.9 1632317.3 7621448.5 0 0 3566492.4 7272129.7 0 35448228.6 0 7087172.2 5941259.3 7977039.1 7139851.9 2691194.1 0 28416563.5 4139287.3 7276575.2 6639258.3 5878413.4 3359938 8182004.3 2125158.7 1511426.9 0 793643.1 6006716.4 266.0176_34.1 C18550 Tiadinil M-H Unique NA 266.0176 34.1 2 266.0521_135.7 0 411309.6 156871.9 0 174782.2 150174.2 110265.3 0 0 0 443931.7 0 0 139319 238266.3 231030.3 240935.3 0 0 178458.9 165457.8 0 251533.5 0 0 0 0 0 0 273083 0 0 269943.9 209810.6 0 0 215406.6 0 173951 243110.1 0 0 297604.7 0 0 0 277575.9 0 0 81514.3 0 0 0 102564.9 0 335017.3 264596.9 0 228968.4 0 0 0 0 0 0 0 0 0 174280.8 293031 0 0 0 0 0 138560.5 0 0 0 0 0 0 0 0 0 88442.7 0 0 0 184479.3 297725.1 341403.3 0 0 201786.2 77531.1 333336.5 0 0 0 0 0 66242.4 139820 0 390324.7 190028.2 0 125039.8 0 273200.5 120926.9 172428.1 371320 0 304975.1 273966.7 231994.2 143120.5 169705.4 189816.3 422046.2 0 0 0 0 195543.1 252821.9 436140.8 0 314969.7 0 0 0 0 237494.5 0 183733.5 204191.6 181828.7 0 297278.1 175979.1 332930.8 0 155132.1 164921.2 0 0 0 81618.2 0 0 188817.6 0 0 105338.1 261407.5 330475.2 170413 86888.4 0 253793.9 0 95443.5 0 239841.1 0 274573.1 238667.7 0 181684.3 0 267944.2 119602.5 186221.1 325332.9 279959.8 0 0 0 162184.9 0 320279 421025.3 138408.2 305134.8 0 259035.6 0 0 217773.2 467175.7 0 125224.1 0 162754 223431.5 277034.8 268514.8 129784.7 203865.5 141866.8 58316.4 390171.3 262037.1 256706.8 355278.8 75373.6 295788.3 285661.1 215939.1 189332.2 155214 171833.7 193233.9 177453.1 302883.4 379646.4 384923.4 184803.1 228699.8 77148.1 57129.6 175601.6 392801.5 199937.4 367341.1 274638.3 220595.5 98359.3 319413.2 218566 197746.4 159399 138640.9 308330.6 120613.1 288859 282216.4 412229.6 153773.4 286275.7 222808.9 182832.6 368906.5 155427.3 266.0521_135.7 C15411;C16446 beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride;2-Chloro-12-diphenylethylamine hydrochloride;Chlornaphazine;NN-Bis(2-chloroethyl)-2-naphthylamine M-H;M-H Multiple NA;NA 266.0521 135.7 3;3 266.0623_25.2 4151834 4226224.1 4275528.8 4005356.1 7437769.2 6359694.6 4074934.9 7828839.2 7045144.3 8362445.9 4542377.2 6981830 6038471 6372239.3 5922264.7 4158559 5893755.5 7877695.9 8220822.5 5361501.6 7606277.5 8056088.9 5839398.1 3818306.4 4932749.8 4323631.6 4409527.6 5807051.5 8384607 6609931.2 7786043 8719571.9 4990249.8 6495164.6 8359022.7 6784314.9 7087006.1 7183436.4 6804767.5 7412292.3 2574175 8106051.3 7893843 6723299.8 8271938.9 7758802.3 5535870.2 6921831.6 4775700.5 4810191.1 5483094.8 5629328.1 4592090.3 4533350.2 7028642.9 4287492.2 7053961.2 7196358.8 4729404.3 6663070.7 9289120 11302964.3 4574204 6592206.9 8200435.4 6653444.4 5623150.8 6142764.1 7360173.9 5324679.9 9740471.2 6023440.8 5996036.8 4543517.6 4500389.6 4899172.9 5165174 7679521.1 6315361.1 5523752.3 5333591.2 6063844.6 10073625.8 5580386.2 6095137.6 8030723.8 6839117.7 5957943.6 7804281 5081992.5 4852020.4 3974622.1 5134081 7832769.1 6597676.9 6309161.2 6884896.5 4683729.1 4882275 5266735.4 5553020.9 4566134.1 4520607 5303113.7 6093046 4452932.6 9084815.9 7027127.2 4920294.4 7850560.6 6068533.7 8144618.7 7185167.1 5754499.1 6189173.3 7323835.3 5368124.6 7700912.7 6748501.4 4686026.6 6598114.2 8881405.8 7582496 4832915.4 8113248.6 7340569.2 8973076.5 5823792.3 4972189.8 7646518.6 5281334.6 8448267.3 7084124.6 8388432.7 6256077.7 5735339.9 6755666.9 2812504.8 5026456.8 3042898.3 7117194 7249526.6 6623413.7 4801508.1 6848058.6 6757523.5 3632459 3726852.3 4464192.8 5915625.9 4490175.6 4717052.8 7645173.9 7604840 5274244.2 6300565.4 4635984.1 6749320.7 7057231.4 7913688.1 7110760.7 7742985.3 4147982.7 5291643.6 7756646 6065464.9 5540950.2 6148772.3 6920371 4050682.5 4847409.2 4764993.2 7052821.5 4882803.9 4316922.5 4417696 6097240.9 5141097 9028774.6 6902687.7 6413546.5 7980538.1 4591169.6 3941424.3 8240847.4 7403929.4 7145556.6 5256408 8220607.9 8288205.5 6175915.3 7578965.7 8679510.1 9273285.9 7760701.7 6209909.9 3329364.5 3266668.1 5830443 6241318.5 4993462.6 4840246.9 6913648.3 5385263.1 6687818.9 5731158.5 7373238.2 7714604.6 6113477.8 5236123.8 4908395.4 4387515.8 7285098.9 6285521.2 9134459 5057419 7915600.8 6850078.1 5838410.5 7509163.1 4862981.1 8776709.8 4684233.2 4481485 5045634.6 11050150.8 5901649.6 7507650.2 5049112.5 5874604.2 7940097.1 5521968 5656251.9 4840282.8 2822567.9 6123316.5 3819454.4 9087512.1 5454436.4 7555569 8051121.4 7664353.9 4980380.4 5466953.2 5461335.3 6743246.2 5564796.3 266.0623_25.2 C07318 Sulfisoxazole M-H Unique InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N 266.0623 25.2 3 266.0881_20.3 0 753498.8 0 0 466450 174489.6 0 0 0 0 257570 0 0 0 0 198755.1 603338.3 0 0 160233.7 340031.1 0 0 214813.5 0 0 0 458551.6 0 255487.3 0 0 282869.5 341719.9 0 3596279 0 0 0 163216.5 0 0 3219230 0 0 0 300851.9 0 2328113.3 0 0 0 0 0 0 43927.9 0 0 141124.3 0 0 193783.7 0 0 0 0 0 0 0 277886.9 0 0 0 0 0 0 0 0 0 0 1402087.7 2803288.5 0 0 0 0 0 0 0 1693512.8 0 248372.6 0 3308506 0 0 205530.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062648.9 0 0 195148.9 1936668.9 175095.7 285890.5 0 2195553.2 0 102580.5 0 0 0 0 0 0 202526.9 0 0 3057043.6 0 0 0 2238258.8 0 0 1655816.1 893134.5 0 0 1744712.6 0 0 211846.3 0 0 0 0 0 0 0 802838.3 1870853.2 0 0 548219.9 637432.6 0 0 0 363952.6 0 0 0 0 0 1319988.7 0 0 0 0 0 0 791310.2 395583.1 429580 0 0 0 0 0 0 320468.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427849.3 336590.5 0 399154.5 0 748234.1 0 0 0 0 0 654676 0 0 0 0 0 0 0 0 0 0 2298162.2 603343.3 489009.8 488335.1 0 1080597.6 0 0 656251 0 0 0 777623.2 0 0 0 0 0 0 0 0 266.0881_20.3 C00212;C00330;C06469;C07210;C08507 Adenosine;Deoxyguanosine;2-Deoxyguanosine;Neuraminic acid;5-Amino-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Zidovudine;Azidothymidine;3-Azido-3-deoxythymidine;AZT;Miserotoxin M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N;InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N;InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N;InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N;NA 266.0881 20.3 3;3;3;3;3 266.1033_18.3 369906.4 379963.3 376610.6 339304.4 366499.6 354940.9 391011.8 308933.3 0 360571.3 325494.8 320215.5 0 304722.3 348869.8 344708.6 372925.1 0 0 326649.5 310466.5 275377 375627.2 0 0 0 0 0 329089.6 0 0 0 356481.2 3919705.5 0 0 0 0 401161.5 361939 271990.7 0 0 321275.8 304899.6 0 283389.8 0 267780.7 0 0 0 0 0 0 137442.2 104484.3 436917.6 681852.1 0 0 0 0 0 0 0 652142.3 0 2792261.1 132682.9 0 0 0 0 0 0 0 0 0 85941.5 0 0 0 0 0 0 83260 0 0 0 68519 0 0 0 0 0 104149.7 0 0 0 0 2266909.2 0 0 118937.8 74626.3 0 0 69580.3 0 0 0 0 0 0 0 0 0 0 348269.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146969.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43042.2 0 0 0 0 0 0 0 147102.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2070314.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154827.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.1033_18.3 - - - - - 266.1033 18.3 4 266.1483_67.5 0 0 14508.9 8643.2 12325.5 18024.7 25040.9 0 19094.6 81129 443424.5 0 0 7368.5 18606.7 23794.9 330364.9 23630.4 177418.1 17370.6 66748.7 9386.2 13646.1 113118 27064.7 15229.6 0 343413.3 61571.7 294639.1 0 0 72202.2 57989.2 34882.1 41655.8 53691.1 15924 0 0 8348 23900.7 63053.4 19551.3 68033.4 15644.4 0 26247.9 0 0 0 18611.4 51282.4 39352.3 150606.3 0 6403.9 47221 28204.1 51885 174306.2 29293.5 0 17110.8 116497.2 63285.8 117786.9 282004.5 133434.6 72807 66932.8 50353.4 0 74790.9 13212.1 146640.6 126886.9 63705.9 119597.1 0 25704.4 64892.8 55031.9 17038.1 86372.8 539416.4 34840.4 48779 25207.6 20076.2 0 49719.5 0 0 0 59339.4 39053.1 8523 13518.2 0 0 8763.9 0 57624.9 96631.3 51935.4 107313.5 53144 27975.7 3930.4 127195.3 27680.8 123106.4 46565.6 123165 42106.9 0 0 82808.4 43108.6 40519.7 0 21787.5 120111.4 59758.2 0 0 0 18501.8 308461.7 4352.2 70392.2 0 114024.9 2415.5 68134.1 65580.1 0 76090.9 105034.8 0 107159 53001.7 0 0 95056.4 0 43530.8 21255.9 0 0 0 0 0 73408.7 0 0 0 0 110150.9 29326.4 0 0 12844.4 97715.6 49896.3 31771.5 7235.6 558961.7 0 0 44342.1 22163 0 0 62515.6 51571.8 0 56455.7 51126.4 0 46710.7 0 69422.3 57430.4 18715.3 56793.2 45567.1 60558.2 0 0 0 0 38600.8 37886 0 72938.9 0 0 9339.7 479681.2 0 28196.3 0 56698.2 17243.1 22073.1 41386.9 37442.9 223636.2 55961 0 46448.4 0 23673.2 34189.1 28187.4 107460.4 56763.4 0 21259.9 27620.3 0 19997.8 0 0 41917.2 0 0 0 85099.5 0 147014.6 0 0 22986.7 12381.5 0 369724.8 31366.7 0 0 10085.9 0 0 0 0 266.1483_67.5 C01833 Leu-Gly-Pro M-H2O-H Unique NA 266.1483 67.5 4 266.1513_149.3 0 10758135.4 5306141.5 5614377.3 4048864.3 1715105.2 603941.2 0 0 5504254 1583959.1 3576612.8 0 4899892.3 2732499.1 0 0 5604991.7 0 1771610.3 6938508.6 3909965.8 607868.5 6130424.5 5952465.4 1338261 1290663.2 0 5709855 2430038.8 0 0 164728.4 2928641.5 0 1852054.6 7221505.5 3078172.5 0 0 1253031.5 3687428.3 2281590.3 0 2580887.7 908069.8 0 352470.2 716368.8 651943.5 1651127.1 978100.7 1780586.4 1745221.8 1277923.3 1629683.5 1565726.4 2826271 857247.9 1283568.5 2224784.1 2484556.5 1090057.3 26047206.1 1562904.7 815461.9 1624271.9 734748.4 955431.6 1453075.6 2918908.7 860804.3 3578765.1 1181289.8 1573866.8 1589799.6 1012943.9 2722919.2 2625604.7 3621294.2 1370769.4 3047358.3 1406697.9 1832722.5 1585742.9 777518.5 1642501.2 783669.5 1874887.7 1039089 1781598.3 1573358.5 1352176 948853.3 2101295.2 1581603.5 3484974.6 1611298.9 1583889.1 1192177.3 380703.6 2192397.4 2294137.9 0 3465812.5 19655.3 13235345.3 2679253.9 226231.7 0 1733685.4 1387867.8 0 3612353.3 1406726.2 3399577.7 263021 12287.5 11128795 1429608.8 68720.5 0 195464.1 3009215.4 11916114 34274.7 2340104.8 492153.9 808938.6 0 364077.7 9187.1 1828440.8 1051568.5 1287437.4 3312411.6 10812448 996481.1 988169.9 1339459.9 0 3771925.5 2623582.7 971989.2 598349.9 0 1378905.3 1359710.3 1153520.6 726468.1 971704.3 1473972.6 622475.2 86601.9 5192082.4 3754799.1 176404.2 0 0 1347518.5 3579449 0 285090.2 4234383 1711342.1 2642585 7970977.3 5264616.8 0 163953.5 2148302.2 9814762.4 2780855.5 1141185.1 1439225.2 2264661.9 3047140.6 29713.2 689622.5 565525.7 1206985.5 2901314.3 2653293 5496921.8 3163986.2 2383185.8 546439.3 9899978.9 350335.9 1981189.3 0 1788290.9 1069515.3 431774 347735.7 651486.2 1895635.2 915591.8 1515228.9 5700437.6 1742029.8 1695766.1 785007.6 2800549.6 1050945.2 0 3785854.2 4265022.3 0 1176687 2334106.1 0 8683501.8 2178580.6 3170646.1 2239932.1 1770669.7 260178.8 1574111.4 0 3996345.9 5030967.5 1686018.1 1657167.1 0 2137484.7 6354277.2 2471878.6 101592.6 0 0 0 855722.9 1447439.8 0 2714352.8 4849538 499927.6 4145036.1 1527572.4 0 953530.9 5348723.7 1679425.5 1855315.5 1331921 1259555.4 266.1513_149.3 C01833;C08010;C08799;C08863;C08864;C08876;C09862;C10005 Leu-Gly-Pro;Dezocine;Cucurbitacin H;Divaricoside;Divaside;Sarmentogenin 3-O-alpha-L-oleandroside;Divostroside;Sarmentogenin 3-O-alpha-L-diginoside;Neriifolin;Digitoxigenin 3-(alpha-L-thevetoside);Fawcettidine;Integerrenine M-H2O-H;M+Na-2H;M-2H;M-2H;M-2H;M-2H;M+Na-2H;M-2H Multiple NA;InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N;NA;NA;NA;NA;NA;NA 266.1513 149.3 4;4;4;4;4;4;4;4 266.1842_212.8 535376.3 783223.4 362712.9 468786 993757 1139163 429786.5 532035.6 987307.6 667275.9 642438.9 272107.3 692001.3 374350.9 293677.4 344834.9 324294.7 549780.4 667145 438251 375716.4 1256992.2 226279.4 415678.9 285598.3 177710.2 182608.7 684157.4 1200734.7 418573.4 337507.2 653902 332937.5 396751 733001.9 296533.1 407303.3 653815.7 444355.3 488940.4 450606.5 377575.4 249873.8 412138.4 628291.4 344188.2 490492.6 415956.5 401485.5 178919.2 390008.3 235949.5 525300.6 557744.9 450777.3 327233 502767.5 415973.3 472693.8 444431.3 427690.9 633655.3 239534.4 0 338751 806150.8 792109.1 289440.4 185964 857398.7 440807.5 1388335.8 755262.7 923466.2 621365 149120.1 246865.7 410976.4 1054753.9 525924.2 392854 220376.9 1018590.5 436285 353830.7 740452.9 306812.2 196418 705680.4 640495.3 514563.2 430605.6 454936.3 431295.2 194010.9 395861.6 731536.4 454154.8 736886.1 340049.6 687445.9 450819.1 320999 231946.3 0 776988.5 543380.7 478713.4 975213 506329.9 308332.8 259363.5 1166651 551819.9 485619.6 684368.3 839761.2 361058.1 417811.7 296001.3 1116470.5 372064.3 1313373.8 300810 706391.5 379474 518167.4 463525.4 240659.7 508884.9 329163.3 460524.2 1162703.8 363061.6 429397.1 607746.2 546829.4 253450.5 293514.2 500040.1 389273.9 286044.4 458752.9 442994.1 410311.7 434769.7 397399 474547.2 387423 129016 584798.1 397915.7 200049.4 443444.4 492506.6 296304.9 675744.1 141297.2 278213 717186.2 299718.6 677925.3 296740.3 416421.5 697638.7 247326.7 340992.1 713073 886503.6 429888.6 392209.4 254098.6 261636.9 324416.6 255579.2 323592.3 572215.5 485580.8 1025149.8 453917.3 464930.7 932283.2 487361.8 427606.9 604250.9 458834.4 649082.9 547300.6 1045571.1 478147.5 869644.3 881251.5 275517.9 503546.7 401022.9 588625.8 718258.1 247950.6 884523.9 366209.7 183655.8 436188.9 852603.2 572121.3 301536.9 529917.4 343310.5 284384.3 326122 315216.4 476672.4 805098.3 1430668.5 366404.3 338455.9 408997.8 286322.9 298823.9 473200.1 243206 444156.6 311618.7 582736.5 241552.1 248851.2 625078.5 1375704.4 546415.8 359713.9 392511.3 380096.9 570170.9 738933.8 670663.7 557630.1 330290 590081.5 579384.1 475023.3 542111.3 560981.2 718273.6 507558.6 362060.6 603373.6 572144 523537.1 266.1842_212.8 - - - - - 266.1842 212.8 4 266.1843_97.2 44048.2 133410.5 86474.6 41007.1 47098.7 187413 538668.2 543069.3 585292.8 133166.5 256047.9 58410.5 74172.4 81707 115470.4 63499.9 68498.9 83571.3 111186.3 150086.9 102052.3 91720.8 475631.9 181966 89017.6 55238.4 69121.1 73553.7 92222.3 228922.2 140473.6 538541.5 129247.7 60852 39887.4 100584.6 78316.5 68035 85257.4 66583.2 201499.9 50979.9 120889.8 133540.8 87161.6 306930.2 78422.2 93019 152208.2 122700.2 80376 117811.5 55000.4 119872.8 108904.4 35904 336931.9 386488.1 303361.9 85154 102745.9 237059.8 18915.7 0 66230.1 81134.4 159189.5 161207.4 107245 88847.1 248446.6 74272 67863 600181.1 58609.7 59351.8 29917.6 99421.7 83697.9 36831.5 143191.7 10479.6 57439.4 124524.9 191641.1 211298.5 128854.1 16215.9 553879.9 30047.8 148176.1 97693.1 131581.7 532650.7 112057.6 67551.4 93842.2 143468 105806.5 66705.4 64544.9 85823.4 99611.2 135564 50482.6 191854.7 126521.3 38869.4 664528.1 193838.1 187805.9 95659.9 126108.3 39210 107762.2 119529.3 322914.9 236245.3 196081 145685.8 2871.4 186392.1 102026.8 71513.1 78229.4 91364.9 136265.4 126152 132009.3 79420.7 70128.8 311359.3 128680.7 179520.7 99479.6 141688.1 77433.9 2238.6 209702.3 681684.3 111695.9 142020.7 0 14667.8 133782.7 77459.5 163052.7 200838 123080.1 61952 127456.5 95714.8 153874.2 61328.9 89709 75735 108392.5 82901.7 83169.7 105160.5 67986.3 125593.9 151401.8 77531.7 170023.9 96343.3 103246.8 69984.5 146388.4 25986.6 57580.4 42517.3 138769.9 94169.5 93379.2 135638.9 181875.2 63294.5 759993.4 131958.3 136499.9 31051.6 203017.2 107045.3 74153.3 410863.7 232995.5 72967.9 643243.6 178505 81441.1 426247 110554.9 106870.4 99188.9 158427 118027 122505 117929.1 98127.9 403955.3 74054 168489.7 141549.5 236727.2 107959.9 164833.8 0 296520.7 138733.3 252862.9 198695.2 91152.1 261610.5 2962.9 4537.1 550387.3 1139.7 88061.5 363273 210176.4 101385.6 115920.4 152477.9 321230 121257.2 39118.3 112838.1 31133 0 123252 0 78200.3 22826.3 69364.5 206862.2 51193.4 225577 206678.6 295395.7 0 144098.1 149815.5 38674.2 209428 170955.2 129513.1 266.1843_97.2 - - - - - 266.1843 97.2 4 266.2206_227.1 716424.9 567861.7 799613.5 807463.2 793441.4 927632 451793.6 652660.5 952418 2478564.6 1290395.3 715837.7 735573.3 427535 721537.2 823317.2 835798.1 976192.6 1055804 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1554852.4 4305737.6 4770263.9 800853.6 5294231 8010831.6 676863.1 634073.4 3374918.5 0 4541063.9 3534767 773877 948595.4 4190221.4 3759626.2 5804159.1 508227.3 2610071.7 4732679.1 3786534.4 4289282.9 2855502.1 0 6224205.8 0 757134.8 732766.2 11429314.6 1128688.8 3709294.5 4228831.2 5245069 3317207.3 2354090.8 1969797.2 7162019.6 2296489.5 2272324.9 0 4108206.4 2059120.8 0 0 0 4912739 5157285.6 2721164.8 0 5344612.6 0 2394703.6 11336787.2 3668254.1 2509370.7 5771439.4 0 0 759989.6 3400288.2 633247.2 1967757.3 1910634.7 5336779.5 2776191.2 1351300.9 465635.6 766254.6 0 3064590.2 2429732.6 3130298.5 3308614.2 2942605.2 774071.4 4137079.8 993169 2130995.4 9505507.9 3605394.2 6454603.4 4854632.3 1040464.5 493716.1 3370501.1 1435759.7 2691461.2 4015149.4 3918635.8 2558390.9 1110949.1 3560675.6 1305944 5177138 1640657.8 6785296.9 1399695.1 4542461 1452647.7 1521394.7 2205048.7 2075872.5 1423548.1 1387885.1 1473036 1580061.1 1286240.9 1476802.9 13538314.8 1579257.2 2798666.3 2812012.6 1311607.4 5286413.9 5296615.5 1399080.4 1660465.9 1406253.9 1644508.4 5122947.2 1578159.7 0 0 3478246.8 6033456.8 6332488.3 5783528.5 5965906.4 1505854 1533833.8 2983953 3603965.1 2261236.6 3961764.8 4392237.1 266.8956_38 C18460 Echlomezole;Etridiazole M+Na-2H Unique NA 266.8956 38 4 266.9137_129.2 538223.3 1188003.6 657840.8 809791.3 472028.6 322978.3 227591 324527.4 539598.2 535768.3 375227.7 325879.4 390372.5 416130.7 355550.2 488451.1 251777.5 272613.7 384610.5 477015.9 387043.5 504119.7 409930 499643.8 474317.8 817555.3 523443.3 586721 289469.4 440035.4 284057.9 505934.5 284886.4 224489.1 252585.9 353972.6 584189.6 561532.7 443477 243869.9 355760.2 260663.7 314400.3 261549.2 253343 344002 299855.5 199533.1 484159 573629.1 831513 838925 599882.6 598285.9 434005.9 309216.8 352670.3 443067.2 240481.6 283906.6 529115.3 433705.8 236135.5 434951.8 591709.4 306348.8 568622 383269.6 182106 349665 514432.7 462374.2 419547.3 340062.5 540856.6 539122.9 347103.2 258358.8 418674.2 263318.5 234767.9 350725.4 275051.7 318770.5 421079.8 242532.6 325952.4 327008.4 386744.8 407353.8 431040.3 492998.1 603437.9 271289.6 402330.8 130044.4 648767 790637 748589 1069779.1 1101711.5 563774.7 815532.3 383515 242429 376025.6 438941.7 477666.9 469098.3 451234.9 333897.9 204914.5 409615.2 348483.5 0 260080.1 277455.7 437469.6 347047.5 434782.8 325571.7 524625 311897 843667.3 412048.2 468021 399639.3 291252.1 421546.7 312732.7 395609.3 591535.9 456905.6 423753.9 492639 362393.9 163555.9 300962.4 297788.8 482162.4 489651.8 394669.4 476283.5 135478.3 547205.5 310696 777026.2 791995.9 326575.7 1134711 723883.7 839760.9 352002.8 473421.2 107373.2 0 0 409667.8 374461 349945.8 390469.7 0 159672.3 339144.3 333025.2 282233.3 442233.6 478581 327301.3 393120.3 358602.3 384790.4 362148.6 750053 812610.6 263148.1 385517.9 377610.5 365463.5 468071.6 409842.8 429880.1 398298.9 281240.7 312418.3 422123.5 416916.3 312796.1 388884.7 454330.9 313030.7 428199.2 289732.7 357553.6 490759.9 297992.4 720528.2 590590 759899.8 679924.9 604392.2 857962.7 475079.1 0 457294.2 295652.5 517365.7 250423.2 269595.8 186712.3 366505.8 410015.7 348855.7 280133.5 333181.8 265990.3 414811.5 355721.7 487967.6 225704.4 389000.2 340516.5 558025.7 615025.3 441544.5 603776.9 416492.8 351977.7 0 335122.8 415417.9 594252.4 235566.4 0 360024.2 453975.4 277597.3 388461.1 387643 262601.5 363078.6 248022.5 410764.4 729738 675736.3 1151369.5 0 266.9137_129.2 - - - - - 266.9137 129.2 4 266.9325_34.8 1719079.5 1544591.4 3395446.4 1029844.6 3369786.9 1960143.6 318580.9 1120771 2702862.9 3420566 1496713.5 4719051.9 0 2955118.2 338663.3 507129.9 0 1909016.6 2847817.8 476483 2422718.6 1791810.9 5077121.9 439627.7 750328.9 1987343.4 835318.6 2755625.5 730651.8 2172419.3 2056305.5 1313422.9 635299.7 0 0 1324632.5 2580394.6 15461.3 4887223.8 7108 1761789.8 1836557.9 853997.6 613072.9 2128787.3 739085.2 723992.2 554429.1 1374540.4 2281236.4 1862047.7 1813783.2 1149897.2 1059430.4 3018567.4 513856.3 1349881.4 2310574.1 672829.2 571323.6 1849174.6 1430949.3 396696 0 1939721.4 1285341.4 4947503.3 663345.9 1985976.1 0 551433.6 2522797.6 2579182.6 749430.5 1518053.7 1780370.9 1161186.8 2012083.8 1820601.2 1214417.1 4835414 486836.8 218016.3 4042550.6 2726442.8 3066535.6 2813291.9 313632 1577840.8 275579.4 1791922.3 727581.3 356157.1 0 501172.4 919368.9 4905468.3 1330586.5 3119616.4 2738223.4 1567266.9 1892805.2 1274848 934637.7 4276096.2 4965196.7 3307153 1207225.2 1436388.2 1140328.7 1020128.3 0 567649.1 518524.7 0 1354217.4 0 1433477.7 803654.5 2026529.1 2332737.6 4056320.7 3881842.7 1533014.3 543806.9 0 1805378.5 1760309.8 763505.6 1718431.1 710920.7 3851264.3 435890.7 522343.7 0 4731021.1 1403222.6 3621035.1 2671516 1149686.2 0 1991835 2331226.7 1692090 1549389 497182.4 513576.8 401700.9 1013700.5 2486987.8 1914647.5 2100035.1 3606798.5 0 0 0 0 3367229.2 3365281.9 1709069.1 0 0 309326.7 1184463.7 3022621.8 1852086.3 91042.7 130748.5 233420.7 0 0 0 919978.2 1292335.4 2262336.8 2818325.7 561356.9 304911 956360 741063.9 3437554.9 5957012.7 228791 519910.5 1595167.8 1365706.7 2309482.6 543357.9 2463574.1 0 1577567.5 1830442 3873396.7 1732931.1 0 2847984 746681.3 899135.9 1912228.7 2646775.1 2157367.6 2155110.5 690300.6 0 404422 1762114.3 2053802.8 2859829 1680436.9 1351990.5 853423 0 1589394.7 1255559.2 1004606 1564295.8 3443126 733823.4 2036643.4 480627.8 997724.3 473257.9 1459378.1 2491415.1 3295838.4 549205.9 610593.8 588130.8 355695.5 1706010.9 0 470226.3 1478401.5 0 0 662697.8 2450681.6 5180261 5172432.1 772684 590832.6 2735763.9 583769.2 2781176.3 2448644.5 4299439.8 0 266.9325_34.8 - - - - - 266.9325 34.8 4 266.9464_18 0 0 0 0 86478 4169.1 716 0 186628.5 98305.4 0 67683 61644.9 213910.1 0 88155.2 0 102314.4 64689.6 0 58754.2 403687.5 0 0 322865.3 0 0 0 0 0 67159.3 342920.5 0 109812 147022.6 103471.9 83038.5 39587.4 329605.3 0 0 125037 0 60602.5 0 47065.6 0 0 0 0 0 0 0 0 113612 44647.3 44784.5 0 355764.2 5719.6 0 124623 0 28709.3 82500.6 43293 284476.2 242098.8 135304.3 0 349978.7 0 87832 0 0 0 0 90132.1 0 0 0 0 127866.2 143289.3 0 0 99091.5 0 23527.4 35135.2 0 0 0 0 0 0 0 0 0 0 0 0 0 134531.2 0 71142.6 0 100883.8 0 0 0 0 0 0 0 0 0 215083.2 92105.2 110530.9 129844.3 125600.5 62940.6 0 0 0 0 0 0 0 0 85083.2 0 0 0 0 91351.7 0 0 69964.6 0 86223.1 256767.2 0 75701.8 113536 611664.3 0 26574.8 140975.6 0 0 96543.4 47739.8 0 0 0 138855.3 0 0 58190.6 86135.5 0 44175 392236.3 42059.2 91684.8 0 50977.6 0 0 70531.1 85988.6 0 0 0 131517.3 0 142400.8 62154.2 81077.7 509081.6 0 90839.7 77277.4 179132 132713 91203.7 287428.3 0 60410.2 106043.4 114180.8 0 0 0 0 16722.4 0 0 0 13674.1 69968.3 0 57907.9 303922.3 57835.1 97584.6 106984.6 63824.2 173983.3 0 64270.5 93718.9 97600.2 0 141300.9 126220.8 0 0 83734.5 75095.8 0 0 662889.9 133829.7 75195.4 114860.6 70320.9 94045.7 108560.6 82140.7 0 0 39507.3 55723.4 0 161008.1 0 90754.6 0 331451.3 0 0 0 0 78946.4 266.9464_18 - - - - - 266.9464 18 4 266.9886_44.9 0 0 0 0 0 0 654699.4 0 0 0 0 0 0 0 0 1004560.2 0 0 0 0 712030.4 0 0 0 813378.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345433.8 0 0 0 0 1043855.5 0 0 0 810259.1 0 0 1159428.3 1282985.7 184575.2 532184.3 0 811438.2 0 601841.3 449592.7 825368.1 0 0 0 0 912172 0 0 600011.8 0 0 652045 0 0 0 0 0 0 712440.2 472149 572443.4 521019.3 629507.3 721778.1 617573.4 1119433.6 606551.2 1099987.2 0 0 834351.3 0 0 593507.6 767110.3 0 0 322541.6 0 700633.1 1135212.3 481279.8 357403.4 0 349754.7 264124.5 0 661439.7 579241.2 689670.1 0 0 0 914795.8 995311.5 0 950239.3 0 0 0 3076583.4 0 0 0 0 0 0 0 0 0 453454.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 733723.1 243904.6 0 9085.3 0 0 0 0 745975.9 1301446 0 1604813 0 0 0 0 0 955592.3 901338.8 0 0 0 0 0 0 0 0 0 0 0 0 855959.8 0 0 888371.5 0 936244.7 543058.4 0 0 974887 499525.6 614361.4 0 0 0 0 0 1143115.9 0 339312.9 0 0 857812.4 0 257526.9 0 0 0 0 2032747.6 0 0 589772.3 538513.9 0 0 0 0 0 266.9886_44.9 C19030 Fenson M-H Unique NA 266.9886 44.9 3 267.0004_22 10529320.9 5794587.9 4543032 7509623.4 11214624.7 4303725.9 3831612.1 6237816.8 5349091.4 8306197.8 5273848 5491243.7 7635189.2 4407853.9 7151591 4001546 6074282 5949324.5 4002429.7 6687425.2 7953802.7 7164276.3 5180914.3 5384239.1 6531563.7 4282260.1 3579763.6 3653684.5 8879494.9 6356797.6 8465207.4 8294871.7 7262336.7 6882202.6 5343296.4 5419526.7 6338770.3 5291085.2 4703823.6 9514740.3 7679932 6244203.6 8667030.5 9854838.7 10447489.8 6648518.7 9312685.1 12397106.5 4858615.8 3446002 9874374.1 5294547.1 3326421.7 3179075.8 7054532.2 7828432.4 6895923.4 7423747 6270995.1 3579781 6754009.1 5256773 6797504.9 2973302.7 4880096.5 6737284.7 8485205.1 5979409.4 8201822.6 7814447.3 7040768.2 13574069.3 7241027.9 8397091.6 2987393.8 3632842.9 13067907.9 5059305.8 7089969 8316086.7 6830051.5 7422680.1 10010860 8281525.6 6254893.3 7713816.8 7743122.7 8245181.7 5169213.4 7576577.4 7863560 6435653.5 9016687.8 6725273.3 7560764.5 7045772.1 8858560.7 3700939.2 4127664 5837355.9 6158616.8 2486065.6 7329146.4 4278871.7 4588427 5022988.9 8283417.4 9002058.8 6017842.3 8561425.3 8821825 7642502.6 7882117.1 7826891.6 8084588.5 6388822.1 6738271.1 6969189.9 5794966.5 6271431.5 9574501.9 7738322.5 7538726 5553044.3 8007940.5 10121671.6 6583668.7 7696104.3 6966607.3 8662957.3 5882330.1 7379463.3 7710196.2 6672326.7 7465914.3 3051933.8 5943246.7 6193404.7 3257069.9 9780806.7 7850627.5 6020100.5 11739114.4 8264500.5 6527926.9 7383836.5 5322883.1 4689146.9 7804169 8156152.9 7170422.2 6452724.6 1792711.8 4108664.3 5437786.2 0 6069785.9 7857437.2 9528149.9 8195277.5 7717721.9 6116816 7279653.3 7387554.9 3427937.3 6100437.2 5434545.7 9389696.9 4801845.4 6436096.1 7749998 4047736.9 5583833.2 7277013.7 3704005.8 6543195.5 6978400.5 5612515.3 8856991.1 5897416.2 9191371 6063754.7 5817278.2 8146007.9 9753342.3 6335337.8 8313656.5 4305506.4 9377496.7 7266846.1 7702208.7 7306502.5 7289867.1 8772800.1 8423563.9 4853338.2 8930289.2 11618835.2 7392002.3 6492010 6940579.1 5287285.3 7165867.7 6610690.9 2734259.3 6839216.8 7532493.9 6849158.7 4039535.2 6560647.5 4580768.4 6782204.1 5740829.5 8053884.8 4507720.3 6271053.5 6925251.2 4506158.1 8556392.4 1592112.4 6755699.1 8543207.7 5756608.2 4091784.8 8419326.2 6721701.8 6584337.1 6975044.2 7241032.8 13594187.7 6317647 12563976 8249111.6 7572056.2 3301818.6 6917472.2 8865436.9 3430080.3 6612037.9 9297564 7449433.5 7023489.5 8740874.3 7000814.8 7384032.5 8092447.9 7929297.4 267.0004_22 C14292 Dichlorophen;22-Methylenebis(4-chlorophenol) M-H Unique NA 267.0004 22 3 267.0157_34.2 0 0 0 0 0 1958765.7 2458149.2 0 0 0 0 0 1460888.9 0 1543296.9 0 0 0 0 0 0 2167130.3 3569095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2493659.9 0 0 1779948.2 0 0 2317630.8 0 0 0 0 0 0 0 0 0 1703575.7 1929678.8 1928716.5 0 0 0 0 1542038.2 0 0 0 0 0 0 0 0 0 0 7297682.2 0 0 0 0 0 1710640.7 0 1773811.9 0 0 0 0 0 1504373.6 0 2095131.2 4632448.1 0 0 7552783.4 0 0 0 0 0 0 0 0 0 0 4103295 0 0 0 0 0 0 2047941.6 2068408.1 0 0 1507971.1 0 0 0 0 0 1099357.8 0 0 0 3837505.9 0 0 0 0 0 3294417.5 911474.2 2530281.2 0 3246605.4 0 0 0 0 0 1047464.1 0 579413.1 0 3009060.4 0 0 0 0 0 0 1969878.7 2876092 0 0 0 1079101.4 0 1391735.8 0 0 0 2758728 1446569 1794066 0 0 0 0 1093481.1 0 0 0 0 0 0 2934626.6 4105991.5 0 0 1588808.2 0 0 0 0 0 0 4626804.1 0 0 0 3938636.6 923318.9 0 0 0 0 0 0 0 0 0 0 2673395.7 0 0 0 0 0 0 0 0 0 1718791.8 1718846.5 0 0 0 2014715.1 0 0 0 0 0 4931498.5 0 2404741.9 0 0 0 2958806.4 0 0 0 1747720.7 0 2112897.2 0 0 0 869179.1 0 0 0 0 0 267.0157_34.2 C18550 Tiadinil M_[-0] Unique NA 267.0157 34.2 2 267.0439_60.9 562253.2 3410506 0 93829.4 0 185103.5 156554.8 46021.5 165622.3 0 116969.1 141533.3 1021730.5 52736.5 503477.8 60256.7 81296.1 56553.6 2451946.6 149818.6 193205.9 154110.3 170311.4 29043.9 131101.5 132679.7 102500.4 2398724.5 203113.9 100567.9 83066.1 63541.9 204370.2 150120.4 116130 166631.9 0 107843.4 1641695.9 157110.6 101258.7 211924.7 73398 82098 105852.9 839590.4 0 1763516.3 1456043.5 102179.8 142250.9 431476.3 285474.7 314949.9 230666.5 367520.4 249140.6 205970.6 622232.8 171612.4 0 310876.4 380648.5 235659.7 303622.5 0 487508.2 221602.2 749134.1 774157.2 199412.3 138513.8 377029.6 247277.1 310966.9 4690366.1 226468.8 396859.5 155321.5 264464.9 737862.9 336302.2 962900.9 96018.6 207070.1 378056.7 182581.2 368698.9 212596.3 395712.1 330542.2 525618.2 331300.7 0 0 124028.1 285682.3 151243.7 275130.4 304020.3 0 103439.7 3539205.7 1164682.3 35147.9 0 930623 0 0 41283 0 734850 128926.1 0 0 160195.3 146222.2 39634.7 0 84683.3 52523.5 117327.6 0 980749.6 0 70942.7 405984.1 0 49325.5 0 71709.6 253213.9 216275 390179 68436 693430.8 549986.8 21231.4 111119.4 0 0 199265.2 0 150696.1 2222050.4 183566.6 2576421.8 203127.2 271358.2 137888.7 0 0 15927.9 0 268111.6 706182.4 0 504386.6 0 47137.3 0 0 0 0 14085.6 0 167199.5 107872.1 0 0 962918.8 2134054.6 0 0 0 0 101751 68591.8 0 177983.4 0 95843.1 109768.3 0 99288.8 62304.5 0 1835051.4 0 0 0 2172988.9 127155 92987.4 0 2375121.8 0 5870 126248.9 214907.7 172224.4 0 184076.9 0 279749.4 171544.9 0 157198.5 2021998.5 2517487.2 0 139898.8 291880.7 173315.8 572557.8 276368.6 302317.9 142598.5 161337.1 299262.8 174649.2 0 0 184004.4 0 171458.2 0 540877.2 0 0 0 257601.9 0 0 109659.5 200954.9 201876.7 150107.2 3795257 189248.2 158465.7 178278.3 135225.8 144871 0 204894.3 231282 267.0439_60.9 C09930;C13546;C15439 Goniothalenol;Altholactone;Olprinone hydrochloride;E 1020;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P M+Cl;M-H2O-H;M-H2O-H Multiple NA;NA;NA 267.0439 60.9 4;4;4 267.0568_35.6 2032828.5 0 0 0 821205.7 3232907.2 2720297.2 1146392.1 2168927.9 1405482.5 2075645.8 1891294.3 657219.9 3011359.1 1525709.3 819288.7 843151.7 2930528.2 2426998 1588753.7 1024917.5 1390032.9 0 1547430.9 0 0 0 1690781.4 2381928.1 2235956.9 1150856.3 2658948 1252751.3 935361.1 1437362.1 1870265.6 1060630.6 0 1262895.9 1697896.2 2065563.6 2572890.4 1123985.5 2122975.4 689427.3 2178810.8 2746931.8 2349822.5 0 0 1960279.8 531442.1 0 0 2069973.6 1026915.7 1197389.1 947872.3 0 2012333.5 1137908.4 2066517.4 786183.8 1726384.2 2099826.4 2950847.7 1462664 1032440.4 2793061.8 2278629.3 2242334.9 3200596.8 1941694.3 2631986.9 0 0 2188005.9 1695966.3 959582.1 3194027.6 1522747.5 1240144 2046575.2 3092752 2112602.2 1207217.3 834693.2 1286992.2 1150779 1824282.8 2896357.5 1720300.8 2294877.4 2308236.7 1606016.4 816204.3 1483816.4 0 0 0 0 0 0 0 1448530.3 1979944.1 2554261.2 2668069.9 1484393.5 3059531.6 0 1048982.9 2236375.4 1158911.9 3175959.3 1525943.4 1940584.8 0 1852968.6 0 1587133.7 1588891.4 1411628.7 0 0 1104106.4 858055.6 1105773.7 1783066.2 1705626.2 576953.7 2631870.6 2006954.4 1810369.9 645059.1 1725772.8 2976854.8 0 3044032 1632350.6 1202762.4 2831872.2 2237304.9 1459960.3 953281.7 0 0 0 0 0 2435284.8 1833993.9 1834243.5 1259511.1 1721275.2 1396313.4 985399.5 1282337 1164007.9 2238259 1399818.3 1189056.7 1183378.4 1699062.1 1590103.8 1727312 1854493.1 1924468.5 1857494.4 1463375.7 2419891.7 1905127.4 1671546.3 0 4158490.8 1070992.5 1141678.3 3532294.3 1275314 1403847.3 1075135 1263075.5 1817302.3 2642979.8 1881488.9 1077662.4 1862364.2 3291779.5 0 1492490.7 1037886.3 1145091.4 3433603.7 1554754 1589231 1909574.1 0 0 0 0 0 0 834167.4 1192324.6 861148.9 934120.1 897938.8 1432974.1 1906980.9 2809956.4 2801478.4 3242396.7 1563554 2078701.8 0 1522363.7 1008996.1 2557186.7 2220103.2 1701881.2 1966503.3 925658.7 0 0 1517721.5 2640547.4 2063293 0 1871522.2 1678334.7 3173587.2 2837417.2 2136446.2 1923855.5 0 1844012.3 1959300.5 1382778.9 0 1765600.9 2234283.5 691966.1 1179468.3 0 0 0 637447.9 267.0568_35.6 C00603;C02766;C05079;C07434;C18878 (-)-Ureidoglycolate;(S)-Ureidoglycolate;Ureidoglycolic acid;Ureidoglycolate;Nalidixic acid;Phenobarbital;Oxabetrinil 2M-H;2M-H;M+Cl;M+Cl;M+Cl Multiple InChIKey=NWZYYCVIOKVTII-SFOWXEAESA-N;NA;InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA 267.0568 35.6 4;4;4;4;4 267.0722_133.1 1289956.8 354462.9 508024.7 394206.1 381369.3 644162.4 286876.6 333643 492100.2 453457.9 333850 554326.9 539654.8 445427.2 703854.3 498301.2 359622.6 487608 598483.9 482655.6 461745.2 336617.1 535456.5 426466.3 316955.3 403991.7 295976.7 522464 477658.9 357465.8 545258.5 494346.6 552603.5 390838.3 387225 339176.2 534982.2 554346.6 510767.4 606709 422242.2 341773.2 424666.6 517000.7 642401.1 485930.1 537470.6 502074.3 511111.6 485772.1 536142.1 628273.4 438611.1 361587.5 691454.3 613016.1 574052.4 363211.8 313188.8 413664 465717.9 380289.8 252914.3 657372.8 601247.9 322191.2 540570 443697.8 537245.4 453383.2 387969.8 255058.9 604480.5 658108.4 348277.3 428798.7 487475.5 724006.4 577573.2 585015.7 388224.6 314139.4 416035 516470.4 317179 544400.4 410651.1 183142.5 787706.5 416922.9 483533.2 754193.8 823411 344860 537704 429644.8 600498.1 701538.4 315912.6 437939.2 487449.1 415713 325277.2 405304 249781.4 466923.3 567657.6 433650.5 732963.1 596134 445942.2 758075.5 704261.7 736542.9 471499.3 539254.1 324897.6 466112.8 430903.8 457187 494002.5 286751.3 642201.2 275570.7 358755.9 351128.4 482943.4 638338.4 347825.1 449226 468244.5 552255.9 467528.3 593529 208147 312093.3 410961.3 168687.1 446321.9 441916.7 543715.5 776002.4 555085.2 605918.1 742663.2 568453.3 520352.1 696584.2 448302.4 411152 242399.3 630690.6 441375.1 734857 556471.6 830773.9 499216.7 316667.2 497540.9 407687.6 512144.9 407048.4 503891.4 342130.9 362754.8 819435 757959.3 399704.5 173242.8 524274.3 377460.1 435156.2 589426.7 288673.5 567371 392521.6 325508.4 337856.8 384835.7 329973.5 489583.7 714052.5 456597.6 508465.9 479692.5 560392.7 547013.4 607905.2 727075.3 361275.7 446145.4 645149.9 409147.1 628900 569660.8 389696.5 461892.7 342716.5 677122.4 246276 611943.9 409847.5 465517.7 281128.3 493166.3 207565.5 319769.7 682227.5 517251.3 243505.7 363562.4 649151.5 528383 645039.3 454252.9 555662 764867.9 310066.5 780720.8 577069.2 623764.3 322215.5 339447 338568.9 549089.3 166072.7 617041.7 622544.6 566414.3 494642.5 449745.3 502474.3 643996.9 493612.8 400582.3 682319 542782.1 633893.6 565358.5 375208.5 460899.7 428974.2 514498.1 713374.7 533341.9 474540.8 330007.5 267.0722_133.1 C00294;C11544;C19792 Inosine;2-O-(alpha-D-Mannosyl)-D-glycerate;alpha-Mannosylglycerate;2-O-(alpha-D-Mannopyranosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-D-glycerate;(R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate M-H;M-H;M-H Multiple InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N;NA;NA 267.0722 133.1 3;3;3 267.1092_25.4 0 0 0 0 2060079.9 0 0 0 3445192.6 5061634 2583040.3 1744366.6 2196499.5 639722.5 2899896.7 3563406.3 1157466 1778698.7 6531601.6 1109848.5 3678545.6 0 100175.8 3773834.3 2424934.9 0 0 3731755.6 1927059.3 1653245.6 1574840.4 0 465963.4 3340069.9 3197624.2 0 188458.4 0 955427.8 3786176.2 6011209.7 0 2603869 4318561.3 5200807 1206062.4 0 913217.2 0 0 0 0 192962.1 0 2778144.2 476907.9 1489330.6 2497237.1 0 2424712.1 2528356.4 2601078.8 0 0 2272344.3 7234642.2 0 1737636.5 2070643.1 2749742.9 7158575.8 2021441 2737236.8 7548008.2 0 0 1167679.6 647706.2 248044.7 2829123.4 2954637.2 0 1657248.8 0 2045701.8 0 1675625.8 0 1595229.5 2754698 0 2150297 3596288.6 1895021.7 1013468.5 493563.3 3310681 0 0 0 0 0 0 0 0 677362.1 2661245 1772807.2 0 3511345.6 2350464.4 1655570 1662259.6 662015.9 7971831.5 4447343.9 1564071 2124528.9 1865513.7 1490383.7 941504.7 1892456.7 5680482.3 0 2789728.4 1810857 1030309 0 3235800.2 0 0 3640338.3 6801016.1 1194875.3 0 672736.6 1427240.1 986895.7 0 0 1348147.8 2940713.3 417583.1 0 2195212.6 2143934.2 0 0 1643281.7 0 0 0 6563702.5 1580531.1 2807567.1 0 0 0 503001.5 0 961609.6 1865928.8 388154.3 3552496.8 2434168.3 4676383.2 2817012.7 0 0 0 4303315.2 309884.7 870680.2 0 0 6992767.9 2407290.1 0 3242428.8 0 0 1809666.4 0 2114141.2 437841.7 2681799.4 2872122.4 0 3042279.1 3421084.2 5536268 1817688 1698989.2 600149.1 1854745.6 986403 0 64540.5 0 0 0 0 2006374.9 0 1475086.3 1582409.1 0 4200901.6 1933743.1 0 966167.3 0 1999449 1976451.8 0 0 2834880.3 3319704.7 0 3091847.4 3582911.1 1341235.5 0 0 0 1072244.1 4044217.6 527683.3 738088.9 2171763.5 6684317.8 706011.5 0 0 0 0 154704.5 2729361.2 0 6923978.1 0 792801.1 3246283.1 0 0 0 0 267.1092_25.4 C02267 Deoxycoformycin;Pentostatin M-H Unique InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N 267.1092 25.4 3 267.1136_172.5 0 0 0 137418.9 160449.6 141230.6 220092.8 0 141902.1 304148.4 331484.2 132373.6 96228.4 0 132560.2 0 0 186477.4 468422.1 0 177554.1 0 313484.8 355352 0 159636.9 113628.4 4344439.9 113069.3 291349 144646.3 0 323574.9 0 115950.4 197275.5 415633 0 130252.3 226135.6 137732 0 196338.2 0 199669 206466.7 0 103641.4 125686.6 84384.7 293110.6 0 0 0 0 0 0 0 0 0 0 50728.7 55414.5 0 0 9715.4 0 21701 1809.2 0 0 3341473.3 0 0 0 0 0 0 9701.8 2912.7 36782.1 0 0 0 0 163438.3 8384.3 0 0 1794224 0 16828.2 3087999 0 1834164.8 0 1425397.7 0 0 0 0 0 198228.8 141358.3 313578.7 232906.9 319226.1 415719.4 0 257827.5 136721.6 133367.7 176517.7 0 396900.5 452203.6 491338.2 571903.5 176351.4 142000.7 94433 903610.3 172625.4 0 110821.4 47129.7 362025.2 0 156700.8 446228.9 0 641106 244430.3 393935.4 0 299635.2 270858.1 0 419249.2 38579.6 0 147359.2 1503728.7 0 63220.1 435329.5 141813.9 130555.8 350532.8 0 0 0 950989.5 166592.6 422028.6 0 0 0 2447378.7 0 110213.5 0 159545.6 0 669379.9 0 110097.6 0 305892.2 0 0 0 82893.5 0 0 409461.8 223790.7 0 91142.7 0 345066.7 35938.2 0 140354 2732578.9 0 96660.1 217317.1 21014.1 0 0 3154659 173775.6 101796.7 0 0 0 0 58647.6 0 0 0 123108.1 0 0 159032.7 0 0 138896.3 0 131382.9 0 188267.6 138437.1 0 0 169980.6 155963.6 0 127905.1 119800.6 97416.7 119757.5 0 117023.5 0 191365.2 163520.2 265577.8 178763.8 0 4734170.4 0 108261.7 0 112565.5 0 140091.4 191226.8 111587.2 0 136622.1 128650.1 0 0 0 0 267.1136_172.5 C07541;C13805;C19217 Lysergic acid;N-Butyl-beta-carboline-3-carboxylate;NN-Diacetylbenzidine;44-Diacetylbenzidine M-H;M-H;M-H Multiple NA;NA;NA 267.1136 172.5 3;3;3 267.1238_63.5 37217847 52939964.2 30886885.3 32586250.6 0 41716262.9 54776596.8 847759.7 40044378.2 42615233.6 22882122.5 48287937.1 42189914.9 5349302.7 9902183.2 6298111.5 9556330.1 1762436.3 47318952.6 48586117.4 51930681.6 36886311.9 42247618.2 3893069.2 26005543.5 16464506 36086750 48144160.8 57001803.9 23484820.1 14995800.2 6002705.9 59698787.8 38086996.6 9385622.1 60784865.8 1644640.2 24788593.7 7994535.2 47680083.4 18334102.1 49212128 9619517.3 32101434.2 33637742.7 48935322.8 15977797.8 3078057.4 24194271.4 14097929.5 57672986.1 54378015.7 28818783.2 26737915.1 9560373.4 32655629 27510568.4 29963552.7 73148349.8 9149514 24384120.5 27118757.9 43164652.9 9645594.8 29662076.1 42743297.8 64125972.8 13740016.4 95093207.4 109379407.8 9255870.3 16367685.7 7605708.1 11593189.1 13459471 24606288.5 7234190.5 22712263.8 0 23244086.2 102487201.7 27883167.1 82112015.7 0 20970043.8 46644736.5 19009055 40092214.6 7741989.8 45170190.6 49547852.9 71009532 29743497.3 1058326.1 0 0 24269441.2 9917137.3 6515970.9 36477766.2 46224587.3 13657039.6 10955379.7 39104758.1 7298396.2 407810.3 65248480 2038158 23665996.8 7776221.9 30026186.1 32645146.3 36363125.7 7273988.7 40330566.7 46659704.7 45084826.2 28207117.5 35734.4 44863052.4 0 41791698.6 20262090 17266864.7 30225443.3 16834227.9 1043595.2 15489164.1 11540548.6 0 13604070.9 96777654.2 76701194.4 33838753.7 17641393.6 80516138.9 46628780.5 0 49201592.3 16725190 21637432 57246295.5 0 39652345.1 34458639 51828840.8 55820934 39506146.5 96015839.8 41290841.6 23266143.3 1108488.9 41230994.4 6302959.8 101930598 3711525.4 0 20293180.4 17556302.8 17355312.2 0 14972519.9 14580063 36063791.6 28405061.4 63826884.4 71542313 65605145.9 19410948.9 0 35382214.4 17429297.5 0 36714416 5673707.5 0 38589197.6 26636558 40713384.7 69295034.9 28216566.7 43656555.3 61916004.3 3338928.6 50049111.3 30379204.4 25946024.5 18293839.6 36402643.4 21239109.4 10285084.8 25217076.7 55867143.4 49570826.7 26443027.8 50988470.5 48905440.8 8248748.7 43632565.2 19687417.1 14305004.7 16281538.8 20199309.5 17913118.5 26283799.2 20237604.9 25262172.9 21889177 22578843.2 242733292.8 18648893.4 17854644.5 33935132.9 18668526.2 57594311.5 24999495 26640191 14561438.8 24342984.1 25845226.9 17403404.7 25872548.8 17064336.8 15757936.5 17832292.9 16661458.6 16521470.7 52259876.6 12080558.7 24266500.9 14096905.6 23303776.3 22536563.9 11126097.7 13094674.6 21135970.2 26719287.9 16190541.3 269340419.4 18838980 17049325.5 17516113 14490014.4 14013018.1 14105398 17783928.6 19195141.5 267.1238_63.5 C19518 Ripazepam M-H Unique NA 267.1238 63.5 2 267.1437_148.8 0 3614282 1767727.4 1745271.9 1571418.8 501339.6 109447.9 0 0 1853118.5 497834.9 1049983.6 0 1684349.2 913952.6 0 0 1893037.9 0 518950.4 2325061.8 1185970.3 129582.9 2017634.7 1921971.4 330279.6 350486.7 0 1974178.7 805957.7 0 0 0 918763.4 0 500635.6 2474558 987475.6 0 0 350760.4 1226178.7 672174.4 0 803547.1 248823.5 0 16447.4 91887 188306.2 458519 275789.1 552701.7 544028.2 370159 510622.6 487173.9 924132.9 0 381044.3 718866.5 791583 321139.2 8911467.4 469878.3 203649.1 560025.6 0 267646.4 430977.3 936626.9 218093.1 1142539.8 339613.6 486839.5 514459.9 292385.1 890419 828338.9 1188314.8 426391.4 1003788 432022.8 580930.6 491487.3 0 512469.1 198327 601432 292176.3 577377.5 481499.8 421036 266321.4 665828 492112.5 1144761.1 514577 493392.3 363812.8 16644.8 650919.8 653131.5 0 1084688.7 0 4443715.9 814572.5 0 0 527818.5 344911.6 0 1137148.2 355913.4 1067792.1 0 0 3664028.1 382597.3 0 0 0 952549.6 3790399.8 0 766219.1 0 126897.4 0 24009.4 0 499217.8 249456.7 267238.1 1100027.1 3597291.4 586259.4 205586.9 350170.8 0 1148564.8 805290.4 164636.4 66698.9 0 334091.6 359530.6 283547.3 407927.9 269102.7 427520.4 142637.5 0 1766831.1 1280461.4 0 0 0 389532.2 1223802.4 20429.2 0 1399382.2 458829.1 855978.8 2639666 1734687.5 0 0 611625 3340146.6 884078.3 315398.2 424504 742113.3 905407.3 15060.1 133374.4 40434.1 367553.9 1027638.3 835698.4 1796600.2 994643.6 716103.7 30002.4 3465283.2 0 639932.7 0 583261.8 208893.4 221153.4 0 100374.2 542534.5 313017.4 586702.1 1629956.6 359840.7 300641.6 0 572851 0 0 1042401.1 1176294.2 0 0 527195.3 0 2548781.5 521756.1 957594.7 585473.7 293281.3 1127.2 307621.8 0 1067736.2 1363788.6 427816.6 342166.4 0 432517.7 1858450.9 553913.3 0 0 0 0 53350 266027.7 0 634961 1449176.8 13704.6 0 290035.1 0 89765.1 1502288.7 370667.1 461474.9 167932.5 176658.8 267.1437_148.8 C05010 Histidylleucine;N-L-Histidyl-L-leucin;His-Leu M-H Unique NA 267.1437 148.8 2 267.1534_246.8 471618.7 166253.2 254470.8 279831.4 552160.3 238065.2 0 164249 297801.6 1453964.1 449874.2 128812.4 420989.4 103081.1 181707.6 530059.6 377787.3 475066.7 472503.2 888544.4 2483084.1 139578.4 31230.3 130043 193126 319136.8 257206.6 826376.9 140563.9 351277.9 613836.7 579257.8 839539.7 923134.3 134418.2 365949.2 236913.4 357469.2 0 447751.7 0 293394.9 2227884.3 432308.3 1817310.1 0 498282.9 130802.8 203909.7 256545.8 673745.7 174521.7 285637.9 313352.2 195561.8 169294.6 2392116.6 825557 0 189500.9 790565 516958 0 114964.7 1246275.2 759364.2 0 169461 347380.4 2238183.8 278903.5 330542.2 70751.4 303590.2 171412.9 696405.8 0 74612.1 282301.4 880868.7 176728.5 209842.4 248982 532212.7 105898.9 0 356929.4 883205.1 252381.7 908807.6 0 635453.3 192955.4 518484.2 446055.2 289949.9 873538.3 195009.4 292491 0 0 454919.8 268590.2 0 3180953.9 280211.3 280196.2 293068.8 613268.9 830448.1 143020.2 365488.2 1686727.7 286852.5 1432853.1 146304.7 357417.7 237330.9 403776.2 521702.4 0 438303.4 368211.1 221640 411869.7 612425.1 375547.4 0 291936.1 228914.4 0 732020.6 424865 611826.4 698586.6 0 148291.7 0 244130.6 528483.6 0 414356.6 0 0 225677.1 538075.2 348918.5 318702.5 0 0 168652.6 1358689.6 0 0 0 5986.4 0 298215.1 0 387542.3 817510.1 0 0 1705948.3 182809.8 451749.5 1578900.6 1931697.4 119081.7 132718.5 218567.1 6580.6 0 403243.9 46643.7 14335.8 871928.4 0 698583.1 0 384333.7 0 0 1139839.8 539230.4 32181.2 80179.3 0 2461.6 346408.3 0 0 0 682882.7 663013.2 0 384433.1 280083.8 0 315945.1 220262.3 0 602698.1 571926.3 0 255060.1 515546.5 0 0 0 0 111084.6 590525.6 120188.6 621231.4 216360 726963.1 377326.9 1720867.8 255913.2 1000684.3 591424.4 186905.5 173760.7 1124579.7 493191.7 125504.3 92904.2 461459.2 327868.2 885135.7 2635085.7 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71178856.3 107686337.9 188778855.2 163661217.4 48915329 106864593 66357610.4 44603784.8 55668858.2 68122950 68984822.5 130662590.1 122408575.5 59616478.3 71176298.5 140177552.7 62343392.6 39943463.4 100826191.5 45852598.9 64552213.8 117237718.1 53640339.8 103413660.6 66261326.2 227114251.6 99074589.4 74647173.4 89319487.8 210294957 125044582.6 65016954.8 64518200 111288742.2 142143691.2 65592485.9 48654858.2 147865934.4 47926265.6 174969847.9 80326261.9 62272075.6 102005194.9 16587836.8 86678255.8 7896144.6 171561032.2 111425676.4 113880293.8 8253084.1 136836996.2 58186643 64239256.5 64394526.2 44756006.2 61011661.1 267.2329_246.2 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid M-H;M-H Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 267.2329 246.2 2;2 267.3128_246.7 640221.5 336194.7 397840.9 412173.1 674329.9 414303.9 2378975.9 814758.9 435981.6 1262626.7 595899.2 0 401214.7 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517153.4 0 1341520.3 0 667086.7 896859.6 1502364.4 478215.4 269741.3 204792.2 0 836233.1 0 1956499 150134.5 957566.5 0 625459.9 1921279.9 579481.7 410826.5 368156.4 0 0 710624.8 648333.2 816807.1 0 0 0 1737203.1 0 0 2108830.3 846118.6 402245.7 0 954218.9 0 0 1237948.4 184224.5 115510.8 358628.1 0 1884547.7 136341 0 2238065 1743708.6 397676.7 0 26439.3 545626.1 1273577.8 622331.8 104960.7 1078300.7 461019.1 870100.4 1250111.8 988182.5 0 1273841.1 0 0 569856.9 1403917.2 0 525324.6 0 0 981363.9 0 197317.6 0 0 0 628161.4 367409.8 311333.4 0 935503 0 66325.5 1029996.6 845042.5 0 267.3128_246.7 - - - - - 267.3128 246.7 4 267.8775_35.3 1708381.7 0 0 0 1429386.3 633103 1037204.1 827449.2 979913.9 908150.1 1618521.1 2759402.8 1215031.2 1531822.6 717441.5 1132204.6 2248910.5 1293261 805564 782654.7 666625.1 993773.8 537458.8 947216 1137072.3 0 0 1549858.8 1806615.5 613256.4 1227187.5 2176257.3 1072226.4 1153130.4 459768.8 2260681.9 1659443.2 658394.7 852054.2 1537457 784749.7 861889.9 721616.3 1356861.3 1344390.9 1013112.8 1084902.3 1624873 0 0 0 0 0 0 948190.8 2063194.4 799581.9 1233313.8 1586269.8 868786.5 1205773.7 957795.7 1083178.5 1327871.2 1636549.6 1367609.3 789294.8 677251.3 2353649.8 975491.8 1224124.2 543170.8 748340.3 1168700.6 0 0 1593448.3 1170993.6 1052437.8 1629545.9 1362611.2 1750233 1879351.4 707688.2 1829076.9 641543.5 1225948.1 970798.4 1019619.5 518632.7 1168106.8 573387.3 751722.6 1441561 945985.3 2535142.4 571935.9 0 0 0 0 0 0 940665.4 3471124.1 2034589.2 1249968.6 898867.1 674110.3 1937131.9 754953.7 1579098.2 1100408.7 1409920.6 1472356 834311 763021.3 1320696 765688.1 788499.9 1184156.6 836626.4 991194.6 0 1016639.2 1475695.6 0 1093217.4 1106729.7 1022933 962796.2 1484129.1 860351.8 1609578 784968.7 1381224.2 643700.1 0 1364307.1 1206866.6 732320.3 761202.2 1153116.3 676584.9 1749839.9 1336991.3 0 0 0 0 0 0 1007939.5 1779221.4 948971.7 1143357.6 2738402.9 1019434.5 979084.7 682506.6 760784.3 1706154.5 793402.7 1268192.4 1433887.6 1150208.2 1128277.4 1358901.7 746961.2 851515.5 762221.3 1085342 750908 0 0 769823.2 739978.6 1469836.7 809869 946750 1055048.3 1238391 1380127.2 697928.1 2686891.2 680806.7 1862080.6 0 1410704.8 778991.3 1094676.7 1279763.7 1090961 2535595.2 1428845.2 952775.1 0 0 0 0 0 0 1090890.5 666435.7 1454151.1 588758.3 1524510 1167938 1140727 2495880.2 1184429.7 2778300.5 2413564.4 837816.3 875557.6 1076020.2 1171557.5 1259857.6 573252.2 1813268.3 893779.4 969052.8 0 0 861815.8 1100705.3 729640.7 1728436.4 628590.9 949937 1270375.3 1415939.2 993029.5 586135.4 0 608057.7 1763894.4 1041489.5 1594157.7 1272767 1064532.2 853546.1 1251186 0 0 0 1176447.1 267.8775_35.3 - - - - - 267.8775 35.3 4 267.8919_45.1 0 0 0 0 0 295479.5 278072.6 321344.1 512921.2 381182.6 0 429653 0 487895.3 393289.4 0 289438.6 236591.7 454338.8 318848.2 0 434596.1 224746.4 370062.9 0 0 0 638903.7 476776 551879.8 698567 172716.5 434171.6 0 1126342.3 331935.5 435981.9 769200 1350338.6 0 152453.1 401285.6 363088.4 560898.7 386944.9 499214.3 1550148.4 1064798.8 0 1284131.5 0 0 0 0 527552.7 1391167.1 401070.1 401754.9 0 327576.6 466727.9 477619.5 358377.9 373215.5 591275 0 381806.1 0 0 0 437428.1 397057.7 342126.7 0 0 1978777.1 612875 365292.9 437311.6 0 0 0 563641.1 0 357881.1 409260.2 950450 397437 387072.8 241202.7 343522.9 0 533100.1 0 0 331930.8 0 0 0 0 0 0 0 326767.4 0 0 314337.8 348084.4 211005.1 984807.3 523004.3 0 384016.5 343868.8 1095260.1 153762 792569.5 239063.4 604666.2 0 1758074.1 216168.4 503715.3 0 423358.3 0 371101.1 604324.4 0 404166.6 0 0 359520.8 842312 0 1068952.1 215857.5 0 0 0 509898.3 769373.3 0 339403.9 395286.1 0 0 0 0 0 0 0 0 0 394565.5 0 0 581914.1 461078.2 208192.6 591700 0 291405.6 214457 627257.8 998062.5 166486 0 407624.9 0 360549 262182.5 959110.4 1455497 1053608.6 302680 0 278438.1 301536.1 600173.2 272489.4 726499.4 0 436413.4 0 302260 715224.1 467071.4 274410.6 0 0 306186.9 1137856.4 0 0 362002.2 1458044 163783.8 0 0 0 0 374376.1 374169.5 365206.6 462369.1 287313.4 0 0 0 0 0 0 521393.2 0 0 0 0 0 0 0 275550 0 0 336479 575478.2 445189.6 0 345676.9 1278786 0 0 0 395273 0 0 0 1551079.2 0 0 0 388127.6 0 0 0 0 0 267.8919_45.1 - - - - - 267.8919 45.1 4 268.0469_135.9 0 0 0 0 195843.7 0 0 0 69058 44830.1 0 0 37686.3 94939.1 0 57399.7 47873.6 41548.3 91411 0 30442.3 0 0 75873 126732.8 0 10456.2 56639.1 0 0 42579.2 747830.3 0 48179.7 296867.3 0 54391 122721 239136.2 88659.2 0 0 0 40555.9 54745.9 0 82993 196125.7 0 0 0 0 0 0 0 0 53214.5 49077.6 0 0 0 0 0 0 89106.9 0 0 0 0 0 0 381542 64244.3 0 0 0 320852.8 47581 0 0 0 0 22221.2 0 239361.5 0 195615.2 63502.8 0 0 0 0 0 0 0 0 50517.4 0 0 21052.3 20839.4 0 0 0 0 0 69472.3 57636.7 0 71774.8 145218 0 141866.6 84556.2 43299.3 0 271350.6 0 75927.8 667183.2 0 0 64262.4 85049.5 32915.5 0 159192.3 48722.1 41730.4 31007.8 0 0 50940.5 0 0 0 79246.3 0 0 0 12611 59947.2 0 29581.6 567045.7 0 36301.3 0 62162.9 0 0 0 0 0 145388.3 28129.4 86114.7 39576.3 90517 0 145542.5 373741.2 0 118284.7 0 0 0 82362.9 131787.9 70521.8 104155 46457 195523.3 0 0 61892.7 0 0 0 0 114011.1 0 57635.9 114171.4 0 0 0 73902.4 0 210498.2 193765.5 0 0 0 0 0 30278.6 0 0 41948 0 0 0 0 0 893436.4 67768.6 50866.6 46644.5 59041.3 0 0 0 83646.4 48146 0 62951.8 38840.9 0 0 159279.9 69927.9 202727.5 0 0 0 0 46363.9 78023.9 0 63060.2 0 0 171303.6 0 187684.7 216941.2 30573.6 94338.7 42923 45649.9 88056 151768.9 0 0 0 0 268.0469_135.9 C08745;C19347 Lithospermic acid;Bis(1-aziridinyl)morpholinophosphine sulfide M-2H;M+Cl Multiple NA;NA 268.0469 135.9 4;4 268.1039_23.4 0 2557035.8 2909914.8 3848421.8 3709567 4012822.1 2454420.6 3028146.2 3652032.6 0 4911271.7 3464597.3 5412879.4 6110558 4851371.4 2676099.1 5921168 8050771.2 0 2482206.1 1427383.5 2517131.9 2171975.4 2320235.7 2053767.6 2751406.6 3351730.5 1928547.6 1965882.7 3884167.6 8873351.3 2609470 0 2983361.1 1303727.6 9284535.2 6604191.6 2524281.6 2565605.6 6054492.8 0 0 5536597.7 5437138.7 0 9762361.7 1399896.1 5599478.6 0 2791595.8 0 1677298.4 2792765.5 1103654.8 3960091 9682978.1 3893906 3938915.6 10124111.6 5519731.4 2524311.7 3013000.1 6497577.9 1157352.4 3150973.1 5370465.3 3686710.8 3305283.9 0 4320292 4011247.3 351389.5 5371612.4 1971651.4 2379151.4 2188244.9 5517740 4561039.3 2977544.4 1768486.1 2294263.1 3970590.9 4985350.7 2415059.2 7383414.7 4570701.6 5720197.6 6437843.3 3416705.8 8156249 2960660.9 6328793.7 4756494.1 3076337.6 2849721.5 4502467.5 992133.3 4061368.7 3861602.9 974136.3 1254775.3 5815347.7 1598140.8 4280689.9 1639812.7 2074909.9 7002031.9 6726395.4 1156567.9 2237857.4 2516701.8 6185382.5 6959075.9 5818302 1430445.2 2864364.2 0 4660531.7 2013788.5 2361193.9 6353394.4 2131489.1 3029843.7 10210995 927971.8 1876927.3 2748694.3 5840983.4 4192293.7 2971087.6 5301624.4 7515823.5 8248117.1 4985014.9 1585056.5 3779802.3 6116754.6 0 2457215.8 5421566.6 4484203.7 984479.2 6566297.1 4873644.8 3112687.1 4246232.5 2540704.1 2761048.7 4001727.9 5788765.4 0 0 3680844.2 1983682.9 2926291.4 5497698.2 2393009.6 2282369.8 4821621 1877259.8 8618608 2049211.7 3219243 1530615 2579336.7 0 7975121.2 2687895.6 2675895.5 3622069.6 3396809 4592517.2 2793423.9 1700474.5 4187580.6 3516531.4 6605885.2 5456050.5 1891454.5 3909706.4 4644457.6 9494788.3 7102479 1630645.7 2751985.7 5738438.8 5522667.6 0 3155577.9 4419298.3 11217169.1 2612784.1 2500335.6 1904672.6 0 3949727 2952547.5 1768992.4 3358808 7204913.1 5376386.5 1796747.6 9428559.6 2386557.1 2722228.7 3070722.1 3257286.2 2150775.9 4389904.6 0 2331964.1 3037079.9 6001096.5 3589766.4 2074800.5 2768936.9 5172747.6 6055227.1 4034844.8 6250436.5 2683741.4 2817030.4 4099487.6 3142330.8 2641313.2 7026459 1999713.9 2826260.1 2063434.1 3026813.7 3427864.6 2243610.8 2587276.6 3181089.1 0 1623451.5 0 3448562.9 0 9259730.7 6217655.5 2421117.3 9556507 4950356.5 742942.9 8275394.5 0 268.1039_23.4 C11085 Fenothiocarb sulfoxide M-H Unique NA 268.1039 23.4 3 268.1267_58.3 11486121.4 7667410.7 3440776.7 3978137.4 0 5988545.4 11594233 0 5610518 6458800.8 2977214.5 6532280.4 5610268.2 232635.4 846591.5 773393.9 716286.4 0 6543022.5 7025537.9 7510858.2 5395979.2 6646538.5 0 3498946.6 4239974.5 4105305.5 6317224.9 7994199.3 3400841.8 6908210 610325.6 8667479.9 5194872.1 1053564.2 7571208 0 2774766.1 8029259.7 6495375.1 2386157.2 7166436.7 1162288.8 4173458.1 4882717.1 6941600.2 1766425.7 0 4309739.2 4169736.3 8251288.3 7578396.3 7135335.2 3078347 811382.9 4147459 3418825 3492665 12282346.3 4125741.7 4945387.1 3343751.9 5546469.2 910778.1 5033350 5322363.1 14310654.7 1856948.8 13472098.3 15670536.5 1006212.2 1765268.6 2370262.6 993923.2 2915478.3 2747173.2 817081.2 2501570 0 4599177.6 16916329.9 3692509.2 11331012.8 0 2407054.6 9203723.8 2053669 5271951.2 683487.7 5752044 11525179.1 9658671.9 3720120.3 0 0 989846.4 3011038.2 786193.1 315634.9 4711711.6 6257728.8 2815354.1 2468973.7 5143413.3 560375.8 0 9070626.1 0 3009135.8 555800.9 4099219.7 4532598.5 4856184.5 776994.8 5635978.1 6269592.3 6106013.2 3701791.2 0 6491362.5 0 5586007.5 2959139.1 2539266.7 3929609.8 2323789.3 0 1902483.8 1284501.7 2118340.4 1714154.9 13364673.9 10759820.5 4773946.2 2547371.8 15447342.1 6214485.7 0 9081620.1 1619578.8 2320344.3 7843548.7 4474634.9 5477298.2 4543485.5 7352626.8 11968647.2 12463309.1 13392814.9 5741385.4 8336284.1 0 5970540.6 684629.7 14884292.4 560.7 0 2461175.3 2072521 2029704 0 1653459.4 1518779.8 4197649.5 3867119 9140308.8 9830161.3 9475940.1 2178025.2 5759282 4623385.6 1781851.6 0 6186348.9 1559794.9 0 5003626.5 3513189.1 5686113.4 12357870.7 3446045 5969396.1 8683923.3 114364.6 6742678.9 3811771.2 2894983 2158349.7 4721490.4 2619199.6 843459.8 5847706.9 7531490.5 6963998.3 3474303.2 7048199.6 11958256.2 7112764.4 5569484 3005075.8 2544935.3 2545177.6 3191039.9 2758912.5 4674176.6 3141548.6 4450776.4 4270115.9 3506787.7 35735296.5 2744726.1 2776706.2 5026793.9 3020430.5 4827581 3820516.2 4065878.4 2352989.6 3772704.7 3898932.4 2703906.5 3944394.5 2656349.3 2655564.5 2852561.4 2617776.1 2556971.1 5319280.1 1943473.1 3764078.6 2349864.7 3612719.2 3474445.7 1910228.4 2178632.8 3205478.6 4031507.2 2520717.4 41372752.4 2926057.6 2711275 2850281.6 2319686.3 2377429 2298611.3 2810421.9 3198781.1 268.1267_58.3 C19518 Ripazepam M_[-0] Unique NA 268.1267 58.3 2 268.1471_151.3 0 409856 144702 179557.5 125413.3 0 0 0 0 288783.1 0 75663.2 0 127832.2 39122.3 0 0 156152.4 0 0 246017 144714.3 0 188889.9 181650.2 0 19496.5 0 121434.4 35133.9 0 0 0 0 0 0 243344.6 53428.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116548.9 0 0 84929.9 78208.5 0 1346201.7 0 0 0 0 0 0 117271.8 0 158111.7 0 0 0 0 105155.6 94655.2 207266 0 125474.8 0 0 0 0 70806.2 0 57418.8 0 61237.2 0 0 0 80639.5 0 164634.6 56968.5 57455 0 0 0 0 0 0 0 501688.2 4155.6 0 0 20748.5 0 0 59416.9 0 31911.1 0 0 348725.5 0 0 0 0 461.9 470242.9 0 111007.7 0 0 0 0 0 0 0 0 0 298458.1 0 0 0 0 33241.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66098.3 0 0 0 109906.3 65372.8 0 0 0 0 0 0 0 0 0 0 64116.7 0 0 0 171051.1 0 545420.9 0 0 0 0 0 0 0 0 0 92682.3 0 0 0 0 0 0 0 0 0 0 0 0 107087.8 0 0 0 0 0 0 0 0 0 0 0 0 0 48346.2 0 0 0 0 0 0 0 0 283044.9 0 0 0 0 0 0 0 0 0 0 0 268.1471_151.3 C05010 Histidylleucine;N-L-Histidyl-L-leucin;His-Leu M_[-0] Unique NA 268.1471 151.3 2 268.1611_189.7 0 0 0 0 88315.8 276027.5 0 0 129716.8 699095.6 170634.3 113302.7 145181.5 72114.9 166641.9 177066.2 35547 186401.7 143818.9 218422 435480.2 254944.7 0 296499.5 244179.6 0 241721.1 219530.4 329914.8 98891.1 0 373297.5 0 0 123240.5 491031.8 149768.1 0 0 198471 0 91297.9 238158.6 188136.3 107747.6 0 66881.4 240116.8 0 0 0 0 0 0 0 408479.4 94710.1 151508.7 73706.5 195358.2 151194.6 181668.8 459075.8 163911.6 0 121109.5 0 32653.4 158830.5 0 351992.7 178124.4 0 153953.4 0 0 0 0 140787 172334.9 162587.1 324600.8 307477.9 0 125943.6 0 105310.3 0 115594.2 0 403818.6 339733 441213.2 55571.5 2835.5 267210.6 321364 0 0 0 0 140226.9 0 0 196138.1 549244 166666 108049.2 279126 209972.5 91292.5 0 131997.5 0 171283.3 55003.8 463810.6 0 319097.5 99459.3 267328.8 0 210333.7 71008.6 146070.6 163267.2 206481.1 0 0 597913 0 500516.1 148211.8 212420.3 115842.9 0 0 0 0 130582.9 111729.5 113952.8 0 0 168192.2 159664.4 121683.3 187418 0 0 0 0 0 0 135471.3 0 0 0 31301.2 245736.9 396289.2 66125.9 72169.5 206734.7 94898.3 0 0 157616.4 201804.4 0 189397.6 716465.9 262327.6 0 0 0 200909.6 184842.5 154773.1 206450.7 298256.4 0 0 221557.5 171905.9 318647.7 0 0 0 144972.8 0 0 135111.2 171117.4 177235.3 0 0 0 0 0 464685.6 265946 208702.1 177034.5 0 383692.6 121389.8 0 0 0 259752.1 485781.1 116673.3 91023.7 83666.9 0 321211.8 193828.4 190668.9 266042.5 83816.1 68827.3 0 165753.6 242608.4 68740.5 0 0 400655.9 143998.5 101295.9 253734.6 70425.6 532944.8 0 94909.1 0 0 0 170369.1 82459.1 116318.7 0 0 0 0 0 268.1611_189.7 - - - - - 268.1611 189.7 4 268.1996_145.5 150695.3 239052.5 249779.6 272491.8 337947.9 706026.8 179348 242662.2 451132.2 1302378.5 490266 252401.6 147929.4 118673.5 324109.7 222328.6 197787.3 365910.6 328720.2 802767.8 510021.6 634581.7 166003.1 183551.2 584201.2 306322.6 297835.7 201000.9 646699.6 597800.6 264505.2 335557.4 391325.6 246336.3 320203.8 249742.1 450503 603523 171199.4 388104.1 0 436782.6 946460.6 739028.6 717919.4 457049.4 274522.2 403155.8 272052.8 195542.1 384540.8 422783 402501 417917.6 700260.7 150527.4 281037.3 334040.4 258307.6 0 363511.5 554415.6 0 324931.5 0 921457.2 0 205380.7 332279.3 715474.5 629848 776983.9 654018.9 559342.9 498951.9 452372.7 0 337153.5 327187.7 502996.8 218921.2 0 467672.5 169873.6 134198.6 98928.7 283962.6 76985.6 157347.6 504808.5 0 188684.9 153736.9 0 258705.9 247122.9 1056423.5 237258.4 215102.4 248088.7 357775.1 235527.9 229268.1 145728.5 554707.6 143019.2 658896.4 308035.9 814206.5 536196.7 261667.6 0 785271.8 192279.1 634351.6 187472.3 848880.9 253620 420988.3 448701.8 0 667808.1 322807.2 149974 440769.1 652503.5 472786.4 194046.7 158335.2 183747.8 0 774159.2 592674.3 0 210878.6 105977.3 302945.2 0 0 0 291193.3 713606.1 0 18547.4 566306.4 432108.7 313286.8 275427.3 136785.8 230917.9 172440.1 153270.5 221174.7 0 809880.2 0 175045.5 0 132440.4 434067.8 316716 287734.8 208283.2 504835 425553.5 865604 711149.8 484491.9 483274.1 195501.3 256759.4 386742.8 0 314769.9 187999.1 158791.4 521377.1 0 951151.9 340716.8 947064.9 211363.6 189287.7 489837.7 342894.7 367932.1 359965.3 287590.1 184027.3 114453.7 0 200482.7 622987.9 690311.5 564785.2 146260.7 596553.4 553354.7 279518.7 348748.6 261935.8 270362 485659.2 499222.2 245539.6 390156.3 344519.3 238622.6 400261.1 248427.1 300852.1 409108.3 503905.9 269233.2 342723.7 97093.4 1431716.7 301047.1 233964.3 401019.4 670818.1 0 249676.2 351727.9 602288.2 720998.7 249108.3 212054.2 257174.9 110323.7 527200.4 179375.4 324623.9 415996.6 0 0 0 427576.6 602458 410726 0 816330 289218.7 345775 271366.5 296269.1 204692.3 268.1996_145.5 - - - - - 268.1996 145.5 4 268.2362_245.9 13461577.8 10458483.5 12188925.6 11289027.5 18552879.4 10498445.6 5015902.5 8512590.1 12428323.4 38931692.1 17263560.2 8953090 13506772.7 7758419 12244224.8 13854302.2 17062002 22881613.8 20166397.1 30691168.9 52228469.4 11506821.5 4852365.9 10110737.6 18346799.8 12766229.9 11854295.6 15773242 13410250 18984489.7 21818549.5 11553943.5 28772424.9 22795227.1 6960166.5 16262955.6 16968253 15994163 5635061.7 20414969.2 2612759.9 11637409.2 29536921.8 18525755.7 20468007.3 6728085.6 19337196.2 8135640.3 10696747.5 10261872.8 8946255.7 8610108.4 14221827.8 13737964.7 12258036.4 9898772 37255526.2 29454565.3 9359544.3 15314054.4 22576396.3 23381058.4 6510144.9 16237484.8 21782928.8 24836985.5 3346495.7 8696737.6 20194652.8 32743399.4 22583972.3 23846783.5 7017933.9 15649338.1 12285765.1 12467222.3 4331353.6 7795407.5 18543141.8 30283058 12541544.5 16499121.9 18603987.5 13271995.9 8660402.1 2009148.6 11485458.8 4979994.2 13926989.9 18611789.2 5665904.6 9889128.2 11278498.6 9114968 20437511.3 15092721.8 41891082 12261393.3 12689085.9 8132909.8 8072056 12416314.2 11776680.8 6475975.8 39229972.2 14423169 20624049.2 14239841.5 28703778.6 27907616 8724735.1 17642456.7 19101227.1 12045622.6 40705012.9 7407494.2 24802682.4 14419724.4 23837917.7 16933006.7 2645344.4 21758964 17962441.1 13096861.7 23948067 28461078.2 12420893 11717908 16258790.7 13440613.3 4796779.1 30930363 21487531.3 24253470.5 9019935 9387082.6 13217329.1 5049465 15614774.8 21140272.8 6435793.2 16474894.9 3187210.9 3207589.2 10911299.5 19391360.8 13137591.8 12850458.3 8888612.5 8758915.4 12756869.3 12062962.4 6113523.9 4896266 17455265.7 7494775.2 18762977.2 15213419.3 13980800.5 22438770.5 10583014 6059897.4 12358756.1 31838607.9 15170327.2 20547252.2 23798725.6 22908719.8 16564656.2 13192940.5 17567837.2 3901669.8 9348719.5 14086924.7 12839536.4 5851545.9 34986145.5 9295356.4 35855396.4 12904735.3 20048888.1 6934324.7 10724417.4 27470068.5 30183231.8 13472578.8 11804417.3 6684271.7 7728751 20958033.9 1707562.2 11944510 18493212.3 33538135.3 27961762.6 7775992.3 19212876.8 11572579.4 7835586 9167082.8 11757040.6 11729730.8 23262197.4 21632914.3 9934982.9 12346817.8 24837480.2 10560881 6284654.5 17967334.5 7797931 10622069.2 20119103.2 9704075.4 18219097.2 11462995 39955417.7 17298848.3 13034638.6 15480757.7 37170201.1 22344336.9 10968546.4 11336288.4 19023199.7 24436448.2 10836592.9 8027014 26246510.7 7292351.8 31030546.7 13634280.6 10310796.9 17886847 2921574.9 15060245.5 977672.1 30305972.1 18592190.4 19386181.2 886552.3 24288830.1 9713431.7 11120409.5 10598863.4 7227588.4 10435021.4 268.2362_245.9 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid M_[-0];M_[-0] Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 268.2362 245.9 2;2 268.7976_22.3 0 849235.3 1344224.2 0 1115156.6 2028817.5 1296775.7 1583960.5 2026997.9 1065584.3 0 2623043.4 1765886.1 1543109.8 1484717 0 0 1977827.3 0 1283950.4 2448893.7 0 1173738.1 1191318.9 1867047.8 0 780232.7 1423903 1409055 1223525.6 1398505 1546048.2 1468021.6 0 0 1846074.2 2046271.3 2044147.3 1299204.5 1665626.8 0 2138576 0 1348283.2 1016991.4 0 2107532.1 0 0 0 795316.7 1164152.2 1673683.3 2283135.8 0 1257544.3 0 0 0 0 1595934.2 2198527 1923075.6 474788.8 1064286.9 985381.2 0 0 2672637 1719432.1 1538159.4 1800865.7 0 1838608.6 1002599.2 2026435.5 1543599.6 1889479 2132727.7 1750356.1 1662441.5 0 2257165.8 0 1118624 0 1205496 0 1501996.3 1288284.8 1280198.1 1512085.8 1392376.5 1762769.5 1673787.3 1690132.7 1238176.7 963465.9 1225391.4 1056165.8 1113489 744341 887746.5 0 1353618.4 2287478.6 2128298.5 1951824.9 0 1592862.9 1799425.3 2084781.4 0 1563997.1 1620964.4 1242141.1 1782309 0 0 1363956.3 0 2214137 0 1361166.1 1536805.2 1070299.4 0 2160690.4 0 1578231.1 1674326.9 919588.7 901679.8 2135903.2 1983254.8 1721643.4 751239.4 0 1823455.3 0 0 1475028.9 1304472.6 1551022.5 1978897.3 2098488.5 1457615.5 2001247.8 567611.7 700518.1 1151170.3 1241289.1 0 1622513.2 1624453.2 1494205.2 1421274.7 1934888.7 0 1902697 1670291 1747010.5 0 1696399.9 2276009.3 0 1306762.5 2305777.3 0 2983981.1 1466644.1 1817716.1 2118366.9 1790363.5 808830.8 1061098.4 0 1371048 1177853.5 1805620.3 2028650.5 2045260.3 1042129.1 0 0 0 1194585 1445753.2 1335150 0 1743401.9 0 1426927 1470662.3 0 1206985.9 945218.5 1303415.2 0 0 637337.3 593972.7 0 1525770.7 1179399.2 0 1719340.3 1552312.9 2458758.3 1538186 1818877.8 0 2115744.1 1301167.1 1212631.1 0 1742695 2100455.2 1481079.9 2025660 1492822.7 1614859.9 1182110.5 947400.7 1292107.9 1905796 1875935.9 2123743.1 1851178.6 2656950.1 1910317.2 1394944.2 1977760.4 0 0 1545307 987131.8 1896404 1857554.9 1958460.8 0 0 0 1327435.5 937748.7 865224 1311993.6 268.7976_22.3 - - - - - 268.7976 22.3 4 268.8009_25.4 150784078 73391169.1 113514441.1 116597165.9 141764503.5 151757949 180585686.6 154899086 159060727.6 144411337.6 203481566.3 157274709.4 162634164.4 151330835.7 170635875 168049015.3 150180086 152220738.9 186137221.2 157022980.4 180050918.7 145491840 155576627 185888058.7 168166898.2 87882509.5 108052016.5 144894527 164649582.1 181832848.9 150539971.2 141525212.8 182309145.7 142219503.5 165734421.7 158095387.8 169953465.3 154108662.7 155751883.5 160542977.7 190377464.8 142618861.3 164964732.9 124676236.1 141345547.2 162189840.9 145112733.9 133541363.9 116436201.8 102432987.2 94467222.5 97380657 148729232.6 126703484.7 147328398.2 177431181.1 155862272.6 150451990.5 171172509.2 151685966.9 178535469.9 193050147.8 167624561.2 152361289.6 167268923.1 183288738.6 140768113.8 146490635.8 223425431.2 171513489.6 173995489.8 145439356.6 139732105.6 185530403.8 125076607.1 135838369.9 147177109.3 193514809.4 165005029.7 147605019.5 144841259.3 185581987.2 196806148.4 146540337.2 156949796.4 122658806.6 152447269 145752945.3 139570597.1 129567678.6 158403333.6 140949416.1 124474010.4 159133077.6 139199348.4 135012442.7 124461238.6 93272110.2 121021699.7 81250255.9 121223739 138005595.8 120667214.2 147572339.2 153994246.2 149329420.3 167610605.1 147980666.6 157690535.6 158598033.5 170939781.8 155318132.5 161972875.6 154395764.8 169043240 148169977.3 189169139.4 150568755.5 148428453.5 149972007 150342411.9 191472359.3 149968718.9 133079077.2 156370754.5 149832067 155415267.2 150600178.8 152763741.4 141925545.3 146761100.4 153963130 174035103.4 153889794.9 140107792.3 163318854.9 145504465.5 82703352.2 159448159.9 155371527.7 154323359.3 147661947 149262690.4 137677646.6 163615909.9 214033330.2 153581429 186031097.4 124502675.8 92952291.1 123616150.7 66557351.4 149873188.2 146292551.9 148064209.1 142714572.3 149636888.5 141446398.4 128080828.2 165219099 134319167.8 151885215.3 152385894.8 177144300.1 205976032.8 157896244.7 142372660.9 149913238.7 178754133.3 183181865.2 148987400 174393807.3 160959473.1 155796726.8 76081026.7 181680842.8 168202929 172503469.7 155221888.5 169477101.8 176896850.3 158771721.7 148311337.1 163964985.7 135075171.7 149686748.1 178265031.4 151339882.2 165409583.1 156121594.3 144988705.4 166202628 140088087.3 147393673.4 167275414 159989808.3 164304509.5 108270631.3 85783843.6 78446143.4 101944247.6 98184771.3 169029389.9 168788543.6 165021744.9 166814219.8 179281532.9 169792587.1 155408508.7 167014137.7 164563458.8 160516386.2 159972200.4 164726861.7 160028345.9 170179589.6 157295784.3 161946078.4 155326355.9 163999004.7 164895748.1 166374921.1 111192446 100044267.3 174957136 159352594.7 180922935.9 169901524.6 160575287.9 164302808.4 171210201.3 132132580.5 152830543.3 156368669.7 113621147.1 158486189.2 157510183.1 160638510.2 162794639.3 166259681.7 164030831 166441058.7 150057335.4 95415497.8 90389662.5 86467337.4 169309406.8 268.8009_25.4 - - - - - 268.8009 25.4 4 268.8768_152.4 337123.3 702078.1 230159.5 142443.5 0 0 321310.5 351916.1 264982.1 193916.3 266259.2 310364.7 333572.6 335149.4 361478.4 392654.7 396491.3 359444.2 237182.9 0 0 415947.1 167938.6 0 0 70813.5 152678 307870.5 0 0 370893.7 363612.8 0 344010.4 0 255469.7 300500 328458.1 379780.3 0 339417.5 391221.4 157187.9 0 324752.5 374195.8 251164.1 199592.8 177206.7 352829.1 360809.1 371578.8 128216 390124.6 199057.2 424303 0 404204.7 0 324700.8 0 0 354451.8 182724.1 0 0 358117.7 0 0 0 373290.9 261925.9 0 445782.4 302683.6 459883.5 346031.7 0 281910.4 0 361836.1 161030.5 0 0 518088 0 229260.4 310776.1 381286.8 185099.6 0 216248.8 153637.7 0 268787.4 403982 185099.2 383469.7 171752.6 146329.1 459385.4 214560.4 346354.1 0 272613.1 319501.8 0 214599.3 283509.4 353197.6 254268 367174.2 304637.6 305637.6 240576.9 303395.8 343063.1 248862 309456.3 341448.3 0 273481 0 168792.7 200706.6 206359.5 144105.1 317537.8 276194.1 249272.9 346949.5 304581.2 314052.2 334869.1 316039.1 172308.5 311551.9 77719.6 280899.6 251557.1 336413.9 0 321861.4 277877.8 161614.9 404640.3 520699.4 697797.5 578891.2 323427.2 841882.3 222904.7 194880.4 262305.8 239724.6 240820.8 310527.5 0 0 231502.9 156000 0 302758.1 344387.6 253913.7 383762.3 0 332599.2 0 0 323207.3 329468.1 234058.4 387418.7 262997.1 260845.3 0 0 366648.4 0 0 290754 223113.3 391456.6 258171.3 312849.1 0 250970 199018 229042.3 220182.4 351392.8 353983.7 307064 215200 312794.8 317216.3 468852.3 203345.5 221047.5 157082.5 161326.6 240103.8 341756.2 273194.8 399697.9 401877.5 348912.3 0 561015.7 0 360264.8 299972.3 0 484289.5 347825.1 284938.9 242687.1 0 272919 460455.1 362613.1 310782.7 239987.7 252263.8 318030.1 508804.8 385862.9 219721.7 413337.1 186551.1 82574.5 0 0 0 301283 224242.7 379862.9 132229.1 310910.3 326264.4 430516.3 313067.9 172673.2 239090.8 81246.8 301442.4 268.8768_152.4 - - - - - 268.8768 152.4 4 268.8854_42 529215.2 633000.5 624639.3 1017399.3 827277.1 2119545.4 1350416.5 907029.7 1251499.1 1925756 1270201.2 1226134.2 769838.5 2070925.7 2158378.7 751202 1150496.9 1203758.8 1881434.4 1031114.1 974888.1 2463020.6 1260860.7 1299440.5 946282.3 773138.5 915236.7 1347196.2 2441887.6 1806422 1197873.9 969509.6 2562569.7 757742.9 4789290.9 2062255.2 1281678.8 961888.1 1271257.3 1134042.4 1068455.8 1429235.8 1864798.9 1010932.4 2181371 2220430.8 859779.2 1277621.4 751969.7 823931.1 994253.1 2931146.8 1974193.5 317970.8 2081014.6 1724955.7 1817622.9 1782229.9 718104.5 1273942.6 2435127.1 1862296.9 1550359.6 2285392 2494766.8 840381.9 1544728.1 529823.9 1830008.6 910476 2125785.9 1735904.5 1451285.7 395705.5 338044.8 1157076.5 1279123.8 2045562 1861590.9 545536 1783472.2 1005854.8 3054547.4 705023.6 1548906.7 1590081.3 1733431.4 1903911 1779184 637322.2 1576528.6 827400.3 1213675.1 319282.4 442150.6 1386650.2 275293.6 749926.1 555434.1 991162.6 825659.8 663206.2 508753.1 1433284.9 891730 334833 1903733.3 956037.4 1624465.7 1651170.9 2124386.6 1130026.9 2050070.6 1007790.9 1739488.5 1364480.7 2105865.4 1234002.1 1088769.2 915605 775011.1 1983880.7 2064305.6 596116.1 1549781.8 963305.3 3430579.4 1638614.7 1393246.1 1033769.6 1141151.8 881244.1 3247761.9 1761992.3 632741.6 846275.6 1394601.7 0 1037433.4 1051779.8 2195041.5 1232334.1 676198.1 1739840.1 2152597.8 2901328.9 622049.2 1158332.4 337737.4 755435.3 701105.6 770671.4 1457644.6 777876.4 1842421.1 760585.4 0 1588576.6 1489250.9 2141865.6 1669599.8 1147739.6 1387839.8 1099207.4 1225595.3 5073789.2 1119154 934297.4 2024677.4 523419.4 1073938.7 1776894.8 1711785.7 1023588.3 810062.3 1591015.3 1173734.3 1344001.3 1719836.3 2511266.7 1770593.1 2560049.1 904885.1 1445724.2 675805.9 1315956.5 1377858.7 2095111.6 1319034 783994.5 871514.7 1327002.8 1478842.9 655785.8 1068573.1 1903494.3 1002646.1 971123.2 784580.4 604594.6 633968.8 728426.1 2129026.4 2232635.4 1450899.7 2790217.2 1486023.9 1083414.9 759870.9 663117.7 304343 0 3176249.3 1722377.6 1623950.3 1379795.6 867962.5 1532697.2 1179122.9 1286726.5 996562.9 2094160.5 1830327.5 1152891.9 1937156.3 1027036.8 2376470.8 708293.8 1908085.6 1535584.2 1779793.1 1309367.1 973402.1 1837432.2 0 1434458.6 558429.7 1343386.7 1614601 1218664 1224563.3 3561056.1 809389.4 588729.8 665196.1 570715.6 604723.6 268.8854_42 C16181 beta-23456-Pentachlorocyclohexanol M-H Unique NA 268.8854 42 3 268.8954_46.8 3639491.4 132875.9 282827.4 58760.5 3272596.3 4903176 4247610.9 4295556.3 3697770.1 3633195 4313222 3649103.8 4351783.2 3769338.3 3956946.2 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2127894.3 574909.2 0 839874.5 0 0 0 0 593223 721086.6 0 0 0 311608 0 0 0 0 0 0 0 489505.1 0 0 0 815625 0 0 0 0 423204.3 0 719874.7 0 0 0 0 1506403.9 127411.1 0 0 0 2341175.7 0 102414.8 0 0 224111.4 206772 0 398816.2 0 481673.9 0 0 391357 209244 1945230 276820 0 0 0 2088601.9 1136338.2 0 1490612.3 0 1369715.7 0 230652.2 282395.7 344983.2 774255.9 1740240.7 1336536.1 0 0 0 0 557908.4 0 0 375572.7 287686.4 0 331183.7 0 2402707.2 1647158 0 0 0 0 230946 0 631871.5 602109.5 870859.8 628387.4 0 0 486524.2 0 438934.5 411095.1 420304.3 0 0 591614 372201.8 1317154.5 3239332.4 0 401198.5 0 0 1210245.1 0 731960.1 225091.2 463385.8 0 659826.8 335902.6 0 0 0 2561980.5 2366816.3 0 0 0 0 0 0 561460.9 0 0 982643.4 0 0 0 280417.9 1094464.8 0 0 0 8226.3 216817 0 0 249293.4 0 0 0 0 0 0 1125238.1 0 0 0 1283205.5 672873.6 51920.3 0 0 0 307758.4 0 0 0 0 1678484.8 0 0 2421226.8 0 669121.1 0 111576.2 802611.7 1031251 0 0 0 203417 0 0 0 1218345 1560089.9 2091833.7 269.0784_48.6 C18395;C19977 Cadusafos;Clitidine;Chrytidine M-H;M-H Multiple NA;NA 269.0784 48.6 3;3 269.0879_25.1 106770323.4 245729939.7 120328877.4 123673888.8 178480276.1 112481252.1 252593794.5 261382528.5 123577477.9 74562390.6 147626488 104770184.2 153272770.1 82450790.9 127469271.5 142007967 142325187.7 146406356.5 49793442.7 141150857.5 91912122.6 142638875.4 190508320.5 142508029.7 63703464.6 115076545.9 120115599.4 81801724 133785244.9 91871633 126451283.6 201717660 47387301.9 76541371.4 54334870 78425801.5 80380018.7 55266613.5 194687158.8 107832092.3 58322614.5 53529671.8 76992077.6 112742926.4 56575633.4 109689931.2 104694632.8 106038664.2 112375026.2 100752282.1 168098214.5 259312823.2 173342376.3 153435149.1 65894631.9 72206063.6 98673870.8 84214543.3 154517128.3 265619679.5 110195645.6 159324174.7 152296704.2 150448517.1 154424391.8 81499320.3 108215068.5 162018490.8 95070282.4 114591027.3 74318212.3 48895735.6 88512361.3 112565934.2 129206770.9 140513537.9 90487894 160321222.4 118165033.8 94634615 103396824.9 256460823.7 101836461.7 177053716.9 85879167.3 88277705.9 49830042 92734193.2 172328906.9 49143813.8 192900721.7 112095467.2 99127238.2 97758384.9 68735098.8 110437592 68021266.8 89972879.8 86768487 202019815 194756323.8 107522426.6 106234586.3 99132229.8 87221055.8 130411317.5 119476759.8 121341327.8 103531554.9 119304314.4 121811918.6 101663242.3 121686175.1 98603589.9 111862854 96856261.7 80000335 99467370.9 133041553.2 81911330.6 119760955.7 82377364 88448738.7 109522322.8 90695014.6 135353651.8 76258230.1 121844747.2 133124467.8 140360050.6 109125983.2 80999204.2 83831937.7 67273004.2 86125413.9 123600206.8 138080938.5 46118813.8 128756355 95815545.9 181231255.3 86888886.4 153161129.2 105492634.6 166923729.4 313764020 202066776 228883898.7 320746707.3 157860597 127708193.7 28301813 317988613.6 83100900.5 130419448.2 143693389.6 66787538.7 150968936 107260716.6 68271560.6 56413977 182583105.4 86885002.6 81590873.4 90511388.3 55313530.5 79911918.6 63301075.4 102962595.6 166614307.4 136486844.6 71809710.2 85430802.6 166869073.1 49717057.5 169896238.6 86762094.1 168087284 90175602.3 122144117 94849842.4 60787516.1 101767795.7 133342312.6 189875002.6 102302288.8 108571187.8 128782233.3 166961094.7 100205901 155186246.5 156108706.7 159216408.1 154138215.4 79416656.2 106162519.8 171795748.9 110594075.2 211706017.8 171228679.3 95651911.5 98031083.5 71136086 219423790.3 114348010.5 108566049 188855482 139225431.1 134008452.9 89096871.4 181268942 182107085.7 42335626.6 200633376.2 97370447.4 141062031.6 104665626.5 151458458.1 55253263 84631209.6 156166244 155075059.2 127661429.4 116363440.3 179516521 169172693.4 171547294.4 207502043.6 91757807.1 215873520 123490915.6 116562586.8 60262850.4 58703833 9242482.7 76749968.5 58856379.8 193440746.3 81541552.1 70508863.3 71041702.9 91528400.8 181779629.6 66851978.2 60800374.1 146188024.5 56997486.3 269.0879_25.1 C04583 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine M-H Unique NA 269.0879 25.1 2 269.1032_30.3 0 118950045.2 0 0 0 73401080.6 0 0 0 37387956.9 70621593 0 0 0 0 94195346.4 0 0 0 0 0 0 0 0 0 109695537.6 0 24776762.3 0 0 0 0 0 0 0 49519694.5 39944253.2 0 0 0 0 0 0 0 0 0 66744078.4 0 0 0 0 0 163279892.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44450237.4 0 0 77442765.3 18446376.2 87214921 55194972.8 0 0 0 0 0 0 0 0 0 0 0 0 0 39980881.4 0 0 72864059.2 0 27702913.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43643565 0 0 44627289.5 53506433.5 0 42797897 0 0 0 0 0 0 356225.1 41930084.3 0 0 0 0 44400777.8 0 67158226 0 0 38683357.9 0 0 0 0 180150978.3 0 0 0 0 0 0 0 0 137870323.5 0 11372944.3 0 26771182.3 0 104213902.3 0 0 0 0 27775159.7 0 0 0 0 0 0 0 0 82774.9 0 0 31650676.6 0 17868203.7 53276041.3 0 74776329.6 0 0 46975519.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113739994 5732263.6 0 0 5697295 0 0 0 5683351.7 5757294.4 0 7076909.8 0 0 5746033 5720919 0 0 5720958.4 0 5698051.6 5729054.6 0 0 0 0 5700246.1 0 0 0 100207953.8 0 5701302.2 5894722.9 5706233.8 5761725.6 0 0 0 5740555 0 0 0 59638773.6 0 6353883.2 269.1032_30.3 C00147 Adenine;6-Aminopurine 2M-H Unique InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N 269.1032 30.3 4 269.1216_68.9 0 1594462.7 48267.6 0 663297.6 2008631.9 0 0 0 0 0 1416600.1 0 1422920.1 0 0 0 2512758.1 609237.1 2115298 0 807606.2 641751.6 0 941129.5 2053287.3 2185239.7 0 0 0 0 0 104224.1 206694.6 52435.1 1296731.6 0 974639.3 0 37084 257628.7 0 148255.2 7909.2 70070 244716.2 0 0 1328452.7 2131602 0 0 0 0 148785.1 577054.4 619113.6 332683.7 0 0 521829.1 1610616.2 198357.9 2994366.5 748988.3 0 0 147462.6 0 226201.4 0 8791785.5 290664.6 0 741791.1 629186.3 709151.6 0 0 644705.5 1446416.3 0 1342258 1115967.9 163978.2 0 136780.2 0 0 235268 0 289811.1 164181.4 0 0 0 1255037.7 564717.6 770832.1 964793.9 0 268291.7 444371.5 0 0 0 0 0 0 0 0 597637.8 272130.4 119069.7 480256.8 727911.8 199451.8 0 1384357.6 127092.1 0 0 0 0 256849.4 182306.7 0 182961.1 228704.7 0 0 0 282301.2 304966.1 431836.9 7849404.1 507696.7 245616 0 0 0 223838.5 1292111.7 411401.8 3376517.8 3020522.1 1150596.9 965399.8 0 444092.8 1180385.5 1202745.7 421085.6 694495.2 0 2915748.3 0 0 0 371236.6 517713.4 0 0 1063587.7 0 0 0 0 0 0 468674.1 0 0 1573625.4 1694863.8 0 0 0 0 0 0 109468.4 0 0 0 1531359.3 0 0 0 0 0 663088.4 1447839.8 0 880723 1224414.4 3891873.1 3955197.3 900070.5 0 0 0 0 0 1428009.1 288363.4 0 0 0 0 1124762.3 0 785875.6 669907.3 0 349086.7 365031.6 629667.8 383964.6 498233.6 0 460507.4 525227.9 600130.4 453038.8 0 0 365133.4 725973.1 0 0 0 531363.8 451909.7 0 316507.3 515755.5 786310.6 0 446890.6 0 0 0 520402.3 540482.3 1008035.9 8358979.5 269.1216_68.9 - - - - - 269.1216 68.9 4 269.1299_60.9 0 0 0 0 0 0 0 0 20930945.9 19666172.6 0 0 0 0 0 0 0 0 0 0 37543898 0 0 22723915.7 0 0 0 0 0 0 21831758.9 0 0 0 0 0 21892895.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2921671.8 2949252.3 0 3051842.9 0 0 0 2947833.9 3041060.3 2780147.5 0 0 0 2646489.2 3208522.6 3861464.6 0 2973390.9 0 0 0 2801935.5 0 0 0 2847170.1 3783463.8 0 3221665.5 0 3709964.8 3115525.3 3208418.5 0 0 3062647.5 3096011.8 3573441.2 2973142.3 0 0 0 2911694.8 2703768 2722716.8 4286147.2 0 0 0 0 0 0 3175323.5 0 0 0 2946980.9 0 2763524.4 3211203.3 0 3565536 2883955.3 2746568.4 2697688.8 2851046.4 0 3932159.6 0 0 2792922.9 2588324.8 3112408.6 2744098.9 2565026.6 0 0 3669027.9 3256194.4 2790893.2 2691797.3 3293727.9 2959123.5 0 2913195.7 2744176.7 0 3119324.7 2936334.7 0 2962080.6 0 4361289.2 4017893.4 0 0 137158.4 0 0 179833.9 245277 0 0 143911.7 134246 0 0 0 68332.3 568638.7 399317.2 279231.7 257785.9 316826.6 42471470.1 136824.1 115641.2 157994.4 0 0 0 308157.5 136520.2 0 185679.6 247941.1 109776.9 0 29232024.4 0 0 0 227450.8 0 0 0 0 0 0 0 0 0 156650.4 0 0 0 0 0 157479.3 0 301149.2 154813.5 0 198790.9 0 3230568.8 116151.6 0 386909 0 504357.2 251660.4 229741 0 225862.4 251873.1 334256.5 265043.6 103286.3 0 0 0 409577.1 336188.9 0 0 0 51558412.7 225293.8 129427.3 27081987.1 233788.2 240937.6 0 3271980.8 462142.9 117008.4 0 0 0 0 0 134800.4 269.1299_60.9 C11494;C11495 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate;Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate M-H2O-H;M-H2O-H Multiple NA;NA 269.1299 60.9 4;4 269.1395_130.8 0 145911.3 194159.1 143947.8 191239.6 326824.7 148414.5 110959.5 200945 203873.3 449509.1 140800.4 137273.9 171161.8 198166.5 192799 194276.6 147674.1 183017.8 193462.2 225938.3 389115.3 225189.7 263486.4 184129.3 283426.8 235469.4 336435.8 405988.4 151779.8 159926.9 125098.6 104595.4 181229.5 126515.8 188735.3 108996.7 126700.8 219738.4 294081.9 179012.3 160794.7 190559 163069 158398 224354.8 168472.4 158725.9 151416.7 0 152311.6 0 0 0 321373.6 211688 215970.2 197449.4 217547 134367.8 90064.3 347285.7 434044.4 367920.4 254975.7 140451.2 111086.4 110477.1 215875.7 229648.4 153569.8 210013.2 231836.5 195525.6 117879.7 51696.5 154799.3 159318.4 169898.6 273768.5 102865.1 255648 118942.6 218615.2 161146.9 192248.6 169338.4 217100 202583 273257.2 173626.6 128805.8 165475.9 211130.3 206894.6 204000.6 182714.5 258328.2 202434 140880.5 0 234720.3 182561.2 230984.8 275974.1 134630.2 178024.1 257870.4 164424.9 305668.8 159964.5 245315.4 198947.4 351951.4 270405.6 100902.2 333533.1 218500.7 346003.9 214608.3 267160.4 200645.5 107359.9 157284.7 94496.9 114779.5 249934 158843.6 85232.9 159673.3 215393.5 253126.3 185352.1 153632.4 276715.7 188886.3 141345.3 77825.7 188724.6 93046 119929.7 243809.9 142300.1 310479 239673.3 169617.6 0 169516.5 0 159623.6 95490.7 258174.9 204290.7 205061.7 194019.5 161922.7 167612.6 132865.9 256781.4 187732.1 142122.4 94477.6 171793.3 325028.1 274465 150995.1 83945.1 324650 374583.7 127879.4 235936.1 194245.7 145748.3 232193.5 68849.7 302746.6 183374.1 266670.2 275242.7 161555 208583.5 146697 248261.7 295239.5 167578.8 98579.1 298055.3 243304.7 206564.7 154856.5 158063.4 142507 313395.2 318155.8 154281.3 159460.2 210976.3 74685.4 0 0 191897.9 120311.6 230024.5 116423.8 224624.1 182324.9 184837.1 145250.3 134868 200564 141478.3 109025.1 494197 96839.5 231598.2 274345.3 275574.5 142827.6 210927.4 137816.2 204858 173434.5 226239.2 155510.2 207331.1 294563.6 310439.3 200145.8 155671.7 159496.9 182245.9 265911.9 236726.6 174422.5 165116.7 204048.7 411209.3 141829.4 201865.2 74194.6 265060.1 222475.7 147374.6 238679.2 195921.9 195253.7 138706.5 269.1395_130.8 - - - - - 269.1395 130.8 4 269.1507_35.5 0 7681546.7 0 0 899845 2060997.5 1048491.2 881631.3 2590393.9 3568135.7 2418175.9 1409333.2 899391.8 1188523.1 1699867.6 905540.9 695143.3 1091427.8 2084117.6 2151380.1 3811223.8 882838.3 1165676.2 947468.6 1358101.2 0 723590.2 2187579.4 1032907.4 2470726 964367.6 1501712.1 4327591.6 2257243.4 1261739.9 3545576.3 875706 1353648.7 708368.8 1058151.8 1679417.8 1278823.3 1728699.9 1812007.7 2657031.9 2381603.1 802057.9 0 3327171.4 1206239.7 4791873.9 0 0 0 1016624.1 810101.4 2035523.1 1863271.8 3400141.8 1555823.8 781229 2822621.9 455009.2 709802 1355501.8 4051656.5 890702.7 2340792.6 3166873.8 3878150.5 2527473.8 2518197.5 1684164.3 988608.7 0 0 2163811.7 1351186.4 940930.9 374616.9 4121668.2 0 3926266 498860.9 1309715.6 904775.5 2416252.9 2647324.5 2387013.8 2547489.6 930794.6 3375100.2 743716.8 706978 737357.6 888460.9 2697372.3 0 0 0 0 0 0 695936.7 1710648.5 1659802.3 1256317.3 62914.2 2324390 1784418.8 2218922.8 683876.1 2857492.8 1415296.7 2455216.1 1098754.4 1132502.5 2791000.8 830391 1791056.3 555942.2 3653939.4 1155888.7 0 2316616.7 1618381.5 797343 906578.8 1560612.1 1055817.6 1646982.7 6584061 1898729.4 910464.6 2742674.7 4652401.8 1234374.6 0 1204097.3 2733247.3 2902390.7 1749552.2 508930 908125.6 3303025.5 1654468.5 5251210.1 0 0 960598 992753.8 984204.8 2190917.5 735580.8 8387086.7 1226889.4 1190322.6 1760063.5 1828623.7 856157.8 1362715.6 1549497.6 1828621.4 2167152.3 1280693.3 3740008.8 5010088 3131886.7 603816.4 1123259.6 1790751.6 908029.4 1023110.6 0 771699.9 549934.5 2179166 726355.1 2186502.1 1668424.8 1035508.2 2294430.7 3145070.7 0 2626293.3 625288.5 2863853 1925798.3 1464328.2 1401488.5 1780924.3 0 2430071.7 1949065.3 2601697.4 1628559.2 2520980.6 1764291.8 0 0 0 0 677889 1883940.1 1854017 643616.2 2191460.6 1652684.8 3727621.2 2225780.4 1772544.8 1540732.8 4947363 734959.9 2594224.3 2039538.4 4920090.6 1957158.2 467506.1 2017307.1 2256953.2 2550885.1 0 0 2257076.5 0 901455.9 2946718.3 940086.3 27675.1 1610979.1 278594 321514.8 892847.1 0 2408409.5 3472817.1 517803.9 3209369.7 1997426.3 862966.8 1017366 1718080.5 0 1528687.7 5295504 568836.2 269.1507_35.5 - - - - - 269.1507 35.5 4 269.1581_114.6 0 0 0 0 123275.7 0 0 70708.7 0 0 0 48238 107420.3 0 48734.1 0 0 165619.8 0 69932.1 21964 0 0 35032.2 108240.5 0 0 0 0 0 0 0 0 0 103039.7 0 66978.7 58240.1 0 152717.7 0 0 23692.5 140252.9 0 0 49392.7 0 0 0 0 0 0 0 0 155308.1 0 0 0 100019.7 83191.2 0 55383.8 46846 0 101726.1 24256.1 37402.7 0 0 0 0 0 0 0 0 0 0 0 88586.3 0 106521.2 0 0 103997.4 0 73835 0 30851.5 0 0 0 82946 24341.5 0 0 148615.6 0 0 0 0 0 0 0 74356.5 124653 41455.9 0 33715.4 101266.1 0 0 0 0 0 0 82774 0 75016.8 0 48663.3 0 0 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201821882.7 139934041.2 134512434 131631222.2 134993905.6 176097364.5 121307070.8 153411143.7 43715942.3 92809007.3 110110117.6 102522404.3 69434054.7 181923083.4 79546639.3 227711135.2 103622241.4 168490884.7 65679391.2 90955754.9 169326910.9 204305837.3 139014889.9 157313555.7 67467448.6 87807873.2 191245197.1 21109761.6 125237224.6 132982875.2 198614095.5 223575403.4 82481819.9 132307256.1 84753897.7 53452111 73386636.2 93185508.8 95893233.8 175737812.5 137620932.3 106458177.9 125709372.9 142974594.6 111089791.8 80640232.2 95842263.6 70889143.2 126332188.6 139158271.9 103225549.3 129972296.8 91997516.2 256907869 131239936.8 107888703.5 129197225 223353926.7 131627321.5 94867541.2 93111042.5 136762290.6 200642241.2 115845579.4 84476737 163126957 105137634.3 186692210.7 141294925.6 101673493.8 137227492.5 28223435.8 116553931.2 26762425.5 238612693.4 120230749.7 143398820.9 24668888.7 167347230.6 104597949.8 92550379.6 90317888.8 58825395.5 76504179.9 269.2486_269.7 C16995 Methyl palmitate M-H Unique NA 269.2486 269.7 2 269.3294_268.8 832397.2 358734.9 804212.1 602689.6 658906.9 420401.2 181484.1 365396.9 508100.4 3045131 1119532.2 399856.8 476546.3 0 482745.9 435552.9 421623.3 667958.1 1168207.1 928026.5 1341248.7 310479.1 91157.7 311350 777281.9 399690.3 395909.3 841539.4 362563.2 0 559826.4 419545.3 1097323.5 717636.5 332130.5 443519.4 369131.5 733281.2 227098.2 1200352.9 0 541702.7 1543115.1 728150.7 1063409.2 243064.6 769499.7 297505.8 272820.1 277674.5 960782.5 151840.6 322379.9 374275.2 443395.4 71934.8 1267601.9 505933.2 387360.3 371213 644235 584672.5 148690.9 502713.5 709597.3 247768.2 0 289337.9 515602.8 495242.6 685815.8 475527.1 0 465373.8 168204.1 342442.6 1354700.4 1034596.4 555418.5 734804.9 885515.8 550830.2 434962.3 411040 1562179.5 0 1139910.1 142319 1317730.5 359214 126465.7 66112.2 959547.9 0 482649.7 2432385.4 809419.6 1741517.9 1197344.7 1445259.8 0 1188827.6 454992.1 183216.1 927327.9 0 617592.8 626091.2 1617004.5 940498.6 209161.5 860937.4 795856.9 100951.9 1094955.6 2265884.2 517245.1 1336575.6 1488263 746891.3 0 441104.7 398705.5 260128.3 633362 535933.4 2079638.7 268616.9 545466.3 895030.2 0 694978.9 585243.3 808342 439904.1 285524.4 136701.1 0 597023.3 0 0 312615.1 16329.3 0 0 582018.3 0 89940.3 0 186577.1 0 1056718.2 439890.2 160977.6 0 0 258971.4 331891.2 279453 357599 291787 247783.9 172061.2 1290159.9 452053.5 0 1696552.7 463224.5 865426.1 1821659.9 412221.6 0 590388.7 0 0 0 1619488.9 308872.5 681192.4 739677.3 1129109.2 0 353580.4 0 616044.4 428419.8 659273.8 0 139778.9 603469.5 0 345917.5 0 1064225.7 851797.1 520591.6 1936542.3 359004.3 0 808700.8 0 1317092.4 552566.8 2890698.4 321188.8 652207.9 397560.9 304293.1 430444.9 294534.1 96530.2 832793.2 410418.7 300122.5 422082.5 479052.1 879219.6 422849 536313.3 334017.6 595656.4 456961.9 390768.3 774307.6 1907369.5 634142.5 305118.6 926670.8 627080.9 1679018.9 1261279.6 438438.7 323183.2 571922.8 0 324818.5 0 992549.4 547955.8 455875.9 0 482201 377327.6 1009036.4 234189.6 0 0 269.3294_268.8 - - - - - 269.3294 268.8 4 269.6282_56 1155550.4 749366.3 932025.1 853803.4 126036.9 592743.5 588036 174440.5 3354195.6 84419.1 279714.5 1147417.2 221431.4 676142.6 846014.3 418826.2 417075.8 226794.8 655023 697847.1 787317.2 2194680.4 512938.3 1634779.3 390330.7 899419 1062576.8 544264.3 2244619.2 240888.2 515240.5 203625.4 791561.5 600113.3 1173811.6 701448.1 1779344.7 415901.4 923442.1 315663.5 2630677.4 1236713.7 976415 514188.4 34969.7 688275.7 439790.4 728128.9 1115765.4 993551.9 735410.1 583177.8 753554.8 717987.4 425201.4 171669.2 703050.6 732913.5 480896.3 891160.5 292686.9 426140.9 188395 426507.5 301790.3 836738.7 2337554.4 594669.1 509473.4 1266650.5 349477.9 945033.7 1415570.8 0 724999 735335.3 946820.3 1541498.8 1313649.8 574736.5 3671626.5 600342.5 799854.6 224801.9 682057.8 1978740.2 611939.2 618535.7 965316.6 877914.4 1235878.2 3194165.1 985443.1 122904.6 212064.3 1349470.4 643401.1 606764.3 621840.6 567297.3 669048.3 960826 954709.6 493394.4 366661.7 283404.8 2913948.5 277633.4 1027551.7 952239.8 876130.1 529702.2 833820.9 292759.4 1707946.8 46365.5 651251.1 592799.4 438879.5 1987245.2 270182.2 602249.1 148815.4 995469.1 430610.3 717909.8 515702.6 186710.4 1107175.8 638491.1 695703.2 159566.5 608783.2 572534.6 546731.5 133928.5 2645778.7 432321.8 1929212.4 801943.3 1520207.1 57926.9 182796.9 403968.3 1939003.3 959649.1 1602073.4 1641899.9 1100736.8 829082.7 1206810.3 818378.5 1049133.9 499531.4 4676556.6 1278378.5 466683.7 779174.7 716245.4 546230.3 297211.9 907635.5 624498.6 1008728.6 791074.2 383978.3 2226946.6 323308.4 575787.4 524262.2 1022560.4 965594.1 323782.5 1111113.2 879312.9 493301.7 861308.5 516337.9 420629.7 442227.7 652542.3 253672.1 319247.4 432196.2 573349.8 564003.9 547738.9 916388 347042.9 1268878.1 823204.1 453389.3 1417819.4 563171.6 651822.9 402547.9 1443759.6 1413618.7 733127.1 527735.6 789762 784714 667421.4 602584.5 285962 652429.4 409506.6 205659.3 1495946.8 661102.6 2472939.2 2644397.2 2959062.4 279742.5 582874.9 735213.3 1934900.9 373428.3 410999.4 254962.7 1888344.2 302820.7 720599.8 743866.8 618475.1 0 1162554.6 455101 0 285593.9 350324.4 233053.1 538470.6 0 0 545999.5 1879097.6 0 623621.8 170499.7 781285.1 294574.6 1561664.4 789574.1 714324.6 567444.9 889830 269.6282_56 - - - - - 269.6282 56 4 269.9608_33.5 2814024 3983427.4 3454297.9 2443049 3932856.5 7671461.2 3624217.9 2537931.3 2177154 3615037.1 1464303.6 3594085.7 4035741.9 8312264.3 2894323.8 7816296.8 4182922.1 4650856.5 3090409.3 1492155 4568104 1707873 3017275.5 4541880.1 3266183.4 2853842.5 2333432.9 2127326.1 3167801.6 1812261.8 6472427.2 3217274.6 3731038.7 4459009.7 18268881.3 3188980.9 6148990.5 3010655.2 14604105.7 6958464 1377198 5501330 2225624.3 1759447.5 4185228.9 12747811.7 6383506.1 11219234.6 3199224.8 2461220.2 2883415.2 3859400.2 2661120.3 2850270.4 5322024.3 3269218.2 1913805.4 1857050.3 3713296.9 2406058.4 1844219.9 10082532.3 3032305.5 5493415.8 2172349.7 3679661.1 2308023.2 3037096.9 2886691.6 2706743.8 10414475 9166405.8 5613294.1 2174838.7 2029875 2353562.2 12252122 3650409.7 4237146.4 4353778.2 1853108.1 3178659.3 15510345.9 10146207.7 3619609 1882161.3 3603296.2 14769435.1 3224296.3 3808694.5 2697760 1976294.9 2384129.6 2175521.3 9209389.7 4941471.4 4320430.6 2338514.8 3611068.3 2670362.9 3123245.1 1974845.3 1940633.9 5291695.3 1800396.4 4078700 9864084.6 5938500.1 0 5936424.8 3859428.7 3682233 5195370.1 1543808 433958.8 2768787.6 10106769.4 3826075.7 7070771.5 5707146.8 5363708.3 4032629.2 12264821.4 3089110.6 3407584 402933.1 7778442.5 8524718.3 1303062.6 5399561.1 5083226.5 4057990.4 4010187.8 7677033.2 5064886.7 5209494.8 12574201.9 0 3805701.3 0 6573183.1 6507287.5 3974856.6 2100299.6 8394055.6 0 2070519.8 2447742 929217.8 1174379.5 1231213.6 3115212.1 0 7062641.7 5911425.7 9330313.4 2063430 8582541 5934687 1379940.3 3645897.3 4268469.3 2994770.4 7289546.5 18221061.6 9120283.2 3652341.5 6329439.7 3962752 2201224.1 5414156.9 6254041 2630395.5 956516.7 2189878.4 4793714.2 3240388.7 3023991.7 1579193.8 4560605.1 4657243.2 5708044.3 6339389.7 4674265.8 4303356.5 9204460.6 1853813.1 10240926.6 1121805.4 8031113.8 3980167.8 6248751.3 239704 5782742.1 674746.4 6498036.5 2464186.5 2144063.9 1163867.2 993889.5 1737718.3 1569809.9 874289.7 4827167.5 9100833.8 4146633 13513113.7 4327201.1 2920082.1 4872849.6 4511401.2 5091484.5 6770687.9 1813165.7 4044942.9 2470332 3436542.2 4475107.1 1659691.3 13296797.3 2608469.1 11988107.1 999820.8 1149587.1 2936434.2 12284080.4 2349532.2 4928196.8 4066125.3 2847349.7 4813898.6 3156684.5 2767980.8 4987362.3 0 2877795.5 8658091 13454274.7 6977031.4 5679161.4 3805476.4 2381646.4 2736459.5 1678029.6 1660911.9 4040554.4 3967639.7 269.9608_33.5 - - - - - 269.9608 33.5 4 269.9795_28 4385090.2 2674768 3259647.1 7793283 1328617.7 2996294.6 2574441.4 3674519.1 3753535.6 3301296.7 3042700 3536613.8 3080618.6 2525880.5 3842405.2 2641835.7 2534333.2 2820111.1 2742386.8 2815825.7 3050071.9 2788076.4 2565449.1 2379578.9 3237960.5 5160310.9 377666.3 3905214.4 2832850.4 3110933.6 2040749.3 3112145 1554897.5 3307423.1 0 4286392.3 2387860.4 3090237.8 2997949 1947173.4 2371418.2 3212918.4 2919646.7 1728992.9 1750117.9 1642071.4 2245816.2 1549762.9 3318960.8 4075557.4 0 2786548.6 876571.4 0 2939205.9 3788453.1 2280045.6 2370986 2535151.7 4473566.5 2269982.5 2001105.4 3008706.7 2902219.2 3016690.5 2579350.4 3096255.3 2187853.3 2005310.2 2565407.4 3238232.8 2385520.9 3647316.6 2617668.7 5431725.5 0 0 2377718.7 3408441.9 2377655.7 3291308.2 2900606.1 0 2280857.6 2547455.8 2554832.1 2648522.4 3600516 3609001.2 3890755 2744447.5 2439264.7 4108697.7 2061619 2003372.7 2905699.4 1653115 8609874.2 0 1433079.1 1652537.7 0 5990439 2092192.2 2516658.3 1408524.2 2108911.1 5590209.2 2378097.6 2308068.9 2836370.8 2772839.3 2242251.7 4159860.8 1934562.3 2958444.9 0 2330412.4 0 2654979 2236620.3 2167797.8 2828475 0 3075623.5 3194737.4 0 0 2197436.2 2231289.6 2361173.6 3331827.5 2679448.8 3235706.5 2348119.8 2211363.6 0 0 2639262.5 3288424.1 0 0 0 5293924 0 2763343.7 0 7532139.6 2290909.2 0 0 0 4015315.2 0 0 0 2580677.3 0 0 2541930.1 0 0 0 0 0 0 0 0 1566811.2 1333820.5 0 3969956.4 0 0 0 0 0 0 1702474.4 0 0 0 0 0 0 0 0 0 3019047.7 0 0 0 3840672.1 0 5097730.7 0 0 0 0 2768381.2 0 0 1458541.5 0 0 1776899.3 0 0 3066703.7 0 0 0 0 2428917 0 2813415.1 0 0 2359830.7 0 0 0 3255671.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5535261.1 0 0 0 5399396.5 0 269.9795_28 - - - - - 269.9795 28 4 270.0912_24.7 16737399.2 24920232.3 13089709.7 15274851.1 22787010.2 11702699.8 30644317.9 48516575.8 14054086.4 8257928.9 17252178.3 11581324.3 20076819.8 7916241.8 16411532 17585286.9 23772921.8 19961876.1 4667642.4 16292762.6 11704432.8 21860121.1 25490809.5 15716234 6372004.9 13011890.7 12634193.2 9442508.8 17009096.1 10607537.6 15219495 25417730.6 6424165.5 6845127.5 4924133.4 8489424 8580715.3 6822227.4 41164586 12409108.1 7641349.5 5536638.1 7317725.8 10608932 8137848.5 13359218.2 11955576.3 11822029.6 12547069.4 11822249 17065569.8 25060211.5 17199458.4 13943804.7 10223272.7 7999660.9 13154594.8 10183321.7 18075413.3 45656773.8 12857165.6 19440733.1 18694572.5 17807526.7 18270402.5 9302892.4 13296495.5 20419006.2 11163650.2 14172516.2 8275578.6 5950108.5 11873449.1 12567818.5 11846717.4 13208007.2 12068644.7 18526860 15264306.1 11627571.4 12785697.8 30038945.9 12339550 21910317.8 10396886.2 11902093.6 7193197.5 12094624.6 25152700.5 5772921.7 53712691.1 18145545 13929239 11242034.1 7363260.9 15422329 7031586.2 7337445.5 7771107.6 17846874.6 22758947.1 10690920.6 10809513.5 8634839.6 10071346.4 15372646.6 13506351.1 15033204.7 10021834.3 17352367.3 17059984.6 10971229.3 18089679.6 11934342.4 13914406.5 12974627.1 5779745.6 11565393.5 20618657.9 8291363.3 16798999.4 8019925 10870568.8 11607357.3 10725612 17346807.4 7611397.1 14999265.9 15701989.8 19881356.5 12456844.7 11540700.7 8868222.8 5915740 9463451.1 15804303.5 19585319 3165601.6 13936202.4 11579698.8 25981853.9 10828295.1 21963223.9 11881516.3 23247004.4 56636580.6 23290191.9 25029874.4 40620707.5 18210429.9 13712743.5 4784584 65694234.7 12016146.2 18159178.3 17688081.2 7941723 18914124.3 13057496.7 7912804.5 6774569.4 19334069.5 10839651.1 10378656.3 10843584 4422565.1 9019590 7966428.2 12066990.1 19237994.8 16030896.9 7580547.5 9970894.8 16574224.3 7509921.4 22382215.3 10999111.4 16212256 11289384.3 13350810.4 10214530 10190035.1 14292317 19462870.3 21839598.8 15052256.5 14260839.8 15993160 20444382.6 14033859.8 21741997 19866418.5 15535501.8 19018409.7 9967700.6 12628313.6 15366926.2 13818181.5 20492992 18517011 9059041.1 7862187.6 7347365.8 50835985.5 11236722.2 11704423.2 30027414.4 17541733.5 14778067.3 9255830.5 19162154.7 22845908.9 4744699 24686551.2 10435196.6 18033919.7 14299619 22046279.5 6258969.5 9224410.7 20443326.6 19899360.7 11625712.5 10367338.6 21771438.1 24963945.2 23743656.9 23734244.7 10977456.7 25016241.8 12204523.6 15476961.9 7783663.2 7783973.6 3719224.7 9716004.3 7173718.1 33369136.5 9018487.4 7965965.3 8713138.3 12261804.6 21410652.5 7334817.4 4621061.2 13411179.8 7534511 270.0912_24.7 C04583 6-Hydroxyl-16-dihydropurine ribonucleoside;(6R)-16-Dihydroinosine M_[-0] Unique NA 270.0912 24.7 2 270.0926_193.8 6391058 2084778.9 1928889.8 1969144.4 6718593.3 3550080.5 2307209.2 2074797 2952851.4 2541267.2 2314392.9 3150083.1 5782303.8 2728298.8 3215520.9 2953677.7 4099347.1 3058493.2 1631207 2907369.7 3228469 3245821.3 3577444.2 3503313.1 2554293.2 1477821.3 1427441.1 2319670.8 2693804 1981873.7 3441820.9 2242794.1 2374992.5 3392399.3 1670513.8 2739056.7 2774561.4 2906514.1 2056644.8 2363966 3061072.8 1833313.8 2449818 4277602 3337791.9 3414611 4089007.4 4505039.6 1365684.8 1259649 2544831.3 1701718.1 1201959.4 1293564.8 2847145.5 3077700.8 2770242.7 2981950.4 5320224 3960331.3 2719209.8 2697808.7 3103236.2 2229620.4 2273593.8 3692814.2 2002816 3326975.1 4309594.9 3311056 1833670.4 2812396 3492624.3 4020287.5 1412977.1 1455116.4 4342781.3 4963097.7 4576988.9 4804098.1 2363843 4930295 3426833.1 3667816.4 2476320.2 2256564.5 1913052.9 2979017.8 3727104.5 3454173.1 2304142.1 1676977.1 2801348.5 3109577.2 3762584.9 2332221.6 3244558.2 1011636.2 980118.7 1143626.1 1665760.9 1480417.9 1380860.4 1855503.7 3099911.6 3594489 4528062.2 3749602 4203708.4 3215035.7 3518626.6 2256829.9 2898542.4 2722831.5 2987012.5 3452688.4 2885112.4 2877398.1 2912942.3 3123640.8 2882807 2774947.7 2497928.2 1518406 2616146.6 3538805.4 1341632.1 3291834 3426205.4 3111342.2 3181730.5 2381289.5 3282983.7 1902744.9 3781055.6 2616102.4 2814457.2 1671392.8 2915065.4 7525070.8 4041123.1 2020949 3547166.3 3787223.5 2924443.9 2513673.2 1667212.2 1536576.2 2144174.4 1561164.4 1717248 820840.9 2413227.8 2179075.4 3908607.7 1062954.8 3987959.9 3787017.8 5946479.4 3799279.7 2845979.6 3496050.5 3962912.8 3663934.3 1648166 1619912.9 3837967.7 3589443.7 1386190.1 2651792.8 4128463.3 3287322.2 3175714.4 1855368.5 1110642.3 2163015.6 2948432.9 2747041 2526703.3 3347877.3 2741736.1 3569467 3132606.2 3446816.3 3978627.4 3908775.9 2450770.3 2848347.4 4007284.4 3879432.6 3258749.4 3775346.4 3342182.7 2864898.3 2077933.8 2700668.5 1650287.5 990303.6 959917.1 1687578.8 1265014.2 1046953.1 1922555.1 1858502.6 2348275.1 1913616.9 2282381.8 4335413 4284110.7 5283107.7 4147527.8 4337379.2 3280799.5 3787136.9 4486908 4126213.9 3681391.8 3710398.6 4471229.3 3560172.8 3322597.5 3899734.6 2416064.4 2427506.3 3788370 2919711.9 2634781.6 3380944.5 4060659.3 3677032.5 3149328.7 2932688.3 2750686.8 3506352.8 462989.9 2867753.1 3423319 2266315.7 2307953.5 2621991.4 2231107.7 1604224.3 2108982 1121961.7 1145484.2 1155538.5 2024181.5 270.0926_193.8 C09573;C11646;C11650 Lophophorine;Deoxyloganin tetraacetate;8-Epideoxyloganin tetraacetate M+Cl;M-2H;M-2H Multiple NA;NA;NA 270.0926 193.8 4;4;4 270.1299_56.4 0 0 193182.4 136767.3 0 72623.3 0 0 921560.2 0 0 233929.6 0 0 0 0 0 0 0 0 170231.4 473777.6 0 0 0 0 0 0 532521.9 0 0 0 0 0 234621.4 149641.1 447992.5 0 0 280004.6 670431.6 257296.3 0 0 0 162715.8 428288.8 0 0 0 0 143585 235745.5 0 166692.9 0 173180.8 194657.8 0 275075.9 0 139670.8 0 154376.5 0 0 771184.9 176714 152834.2 373246.8 0 331008.8 441041 0 214318.3 0 287430.7 507763.3 450620.3 0 1207375 0 275855.7 149790.5 0 619205 167203.2 0 0 280235.3 0 1048333 311995.5 0 0 436013.1 108439.9 192458 0 0 0 0 0 0 0 0 771977.5 0 208538.5 61838.4 168958.4 0 0 0 406489.5 0 0 0 0 542875.8 0 92937.3 0 213255.8 0 141515.6 0 0 0 0 296441.8 0 106726.9 631213.6 0 0 688848.7 0 374372.6 133479.8 364211.6 0 0 0 0 0 0 375151.9 0 0 0 0 0 0 904640 215888.5 0 0 0 0 0 0 0 0 0 0 482298.4 0 0 0 0 142102 0 0 0 0 0 0 0 0 0 0 0 0 0 118870.9 0 0 0 212140.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136988.5 0 0 291125.2 0 601142.6 673241.9 774851.2 0 0 0 392487.3 0 0 13087.5 435076.5 79819.1 0 0 217053.5 0 0 0 0 0 0 0 0 0 0 0 367992 0 0 0 0 0 0 0 0 0 145241.4 270.1299_56.4 - - - - - 270.1299 56.4 4 270.1788_183.5 220634.2 333917.1 202817.5 413060.6 393171.9 669290.2 286985.9 308930.9 367444.2 1041511.6 518892.6 242245 235358.2 32803.3 284542.3 187934.7 309453.4 670307.7 162521.4 879572.2 1403361.1 797221.8 321823.4 303946.2 437885.1 441376.6 415691.4 54486 873420.7 1151614.9 202891.7 622101 1322952.6 343616.7 179215.2 209614 750339.5 312191.8 87421.4 299961 0 500397 1120544.5 626372.5 646353.1 272650.5 407223.1 273371.8 153091 303813.8 231576.1 260392.2 393214.2 472119.9 974920.7 82299.9 532673.7 668662.8 314753.5 181639.1 403344 467400.2 0 0 0 1353010.6 134253.9 407529.2 548056.9 539409.6 290519.7 1724719.1 337292.5 932813 531319.2 250818.2 85375.9 292940.2 281640.8 480514 304741.3 288550.9 354227.6 262618.6 279978.6 128101.8 285556 0 249891.1 651617.5 0 215883.3 203386.6 450218 467039.7 468638.5 1027984.4 344290.7 377539.8 270152.2 126926 255542.5 392568.7 115656.7 949469.1 482615.1 423540.2 766738.6 960642.3 622507.1 296691.9 31887.5 670844.5 169735.1 889559.9 388518.2 1190901.4 127130.7 204820.2 295767.3 45624.5 824806.3 340566.7 355715.2 608396.7 297769 663353.2 0 425166.6 198791.7 0 1142543.6 496929.6 523276.8 354905.5 90885.2 184100.1 0 217535.1 613842.3 614531.5 721486.1 382099.7 5481.5 1218238.8 345563.4 413504.6 198266.3 109768.1 173265.9 160826.7 305110.5 88518.7 0 1141854.4 0 298214.7 0 170428.2 1042338.2 230975.7 133363 517879.7 979435.6 487737.6 512829.8 947979.4 347560.1 320371.5 223718.6 311474.7 500360.4 0 392840.9 216705.2 73012.4 909185.1 326382.3 1234018.3 123423.9 870803.4 100124 357714.9 836198.6 539524.6 295094 0 450488.7 213181.1 276097 0 154127.6 636815.7 671344.7 790724.5 53842.9 489576.3 0 0 261087.8 397594.6 445705.5 514458.1 572871.2 250951 343767.2 397917.7 0 509912.6 314491.4 303236.8 394391.7 492102.9 365946.1 424964.9 0 2318693.1 290651.8 284140.8 396493.2 870679 372137.7 380386.5 372416.6 711942.2 541546.9 316969.5 252435.4 383809.1 194128.7 583362 252176.2 256537.3 448652.4 0 483132.4 0 0 484241.3 353889.3 0 714159.4 365402 262665.7 295305.8 225882.8 327345.1 270.1788_183.5 C16506 (10S)-Juvenile hormone III acid diol M_[-0] Unique NA 270.1788 183.5 2 270.1792_69.6 93619.8 174073 182972.7 15147.3 96207.5 311036.4 90323.5 131622.4 161576.7 205624.2 199050.4 230709 102640.8 0 25025.1 97542.8 135509.3 249798.1 92212.6 184328.2 81691.5 82650.7 236997.3 126280.2 168023.1 21593.5 30069.7 95160.9 110431.4 213227.3 113509.9 122891.8 184036.6 222848.1 33630.7 212760.6 146552 251227.7 174846.8 95693.8 0 264780.2 112899.6 128544.4 119970.6 197226.6 126230.8 179108.8 26439.5 192474.3 17593.8 134234.9 77168.1 72590.4 211328.3 100838 179499.9 465391.6 82491.2 162413.9 104340.2 159228.7 0 0 0 143861.8 122980.8 185138.4 113811.3 124567.7 116384.7 220602.5 165603.8 141324.6 141151.9 148170.3 0 200049.9 66372.4 204826.4 191507.1 224178.6 81973.7 103048.6 121237 155673.2 205617.7 0 118281.4 129011 0 80252.3 96772.6 139990.8 53185.7 204918.6 157831 58434 16099.5 46921.8 120698.7 9991.8 35310.6 142801.1 294931.6 130851 190279 114937.3 147752.1 159953.9 113784.3 0 127155 237789.6 124520.1 132641.3 131531.5 0 0 139607 78618.5 69640.7 62326.8 0 190240.2 164083.7 77745.5 0 96830.9 0 0 202223.6 272436.2 117490.2 216669.4 0 171004.9 0 126844.1 197805.9 159673.9 162513.8 182679.4 0 180404.3 85448.4 233420.3 54898.9 155850 277907.8 165603.5 0 128008.3 0 308477.6 0 145224.4 0 0 149859.1 71330.1 108465.9 67192.1 143520.7 79179.1 190308.8 134845.6 96066.5 220129.8 128577.7 155311.7 93756.9 0 35695.4 0 0 170815 26605 178384.9 198342.1 256836 103443.5 19939.3 100143 107623.7 114960 0 239939.7 0 87942.3 0 142019 99795.9 198616.8 170877 253695.9 21222.7 0 0 127598.2 66082.3 95421 113766.8 187825.4 135614.3 83898.3 150307 0 134829.7 139536.3 103437.2 135413.6 189340.8 219504.4 134849.1 95812.1 106661.6 81866.2 0 120210.2 183517 106368.2 498392.2 57768.3 177848.4 115851.2 109792.2 143347 0 105500 71947.4 0 0 61905.9 0 121247.4 0 0 184462 213486.5 0 231106.2 96068.3 0 0 176346.4 152449.4 270.1792_69.6 - - - - - 270.1792 69.6 4 270.2154_170.5 995333.6 1624876.2 1922297.5 1914641.7 1569211.1 1464742.7 942288.9 1379837.5 1635593 3208253.9 3337330.4 854896.8 1135675.4 665330.9 1092230.2 1190198.2 1222798.4 1940627.7 2250480 2276598 3152669.8 1605518.7 840436.7 1203859 1693710.1 2113707.1 2088834.4 2200224.5 1828355.4 2670128 1072124.9 1495330.5 2091092.4 1192992.5 1041080.3 1790741.1 1821056.4 1403241.7 884211.6 1790412 553995.5 1149812.8 2079947.3 1647327.5 1811497.5 1183120.4 1450667 1155892.9 2017777 1967923 1916404.9 2015584.9 2474824.8 2441751.5 2120985.5 869586.1 1776931.8 1870716.3 935424.5 1588514.5 1820641.8 2555421.3 783561.7 2049496.8 1779842.8 2138150.1 862429.2 642111.7 1422427 1955388.5 3388886.9 2293095.4 1530408.8 1564439.1 2273009.6 2196107.4 587915.5 1143939.8 1328964.5 2064559.3 1279619.9 1403446.2 1090664.7 1055125.5 1046446.7 1129006.3 1231259 772191.3 1913750.9 1523330.3 1103973.6 1307595.5 1780776.9 1303737.4 1255921.8 1280121.6 3046631.4 2088402.3 2036932.8 1953177.8 1668363.1 2024850.8 1994452.4 1044685 2369367.6 962787.9 1769664.1 1456632.4 2304841.1 2456898.8 1199734 1681618.6 1878892.3 1402201.2 2231743.6 1068370.9 2844536 910275.5 1721159 1637664.3 700967.5 2051301.1 1851241.2 2099102.6 1680413.5 2201623.8 1321323 965998.5 1212123.6 1165858.1 752846.3 3343008.3 1792423 2262673.1 926145.1 1161391.4 1221243.8 752192.8 1379703.7 1568479.1 989314.3 2006954.4 1019757.5 1453890.4 1483196.8 1887535.4 2652596.7 2642555.4 2051033.2 1822408 2076844.3 1881125.1 989936.4 769390.2 1555538.7 1100306.2 1264093.6 1144828.8 1167691.7 3049397.2 1412221.5 858573.4 1255204 2118167.9 1555363.3 1685430.2 1725474.7 2002203.9 2808744.1 1134470.3 1240965.7 932889.9 0 2042424.7 1953530.9 751760.2 2270836.6 1248407.5 2167043.4 1574258.9 3290875.5 890475.1 1111530.5 1574215.1 2114610.4 1741610.9 1616439.1 1173116.3 783315.2 1913618.6 624484.4 1297244.6 1526868.9 2259926.9 2366878.4 1300118.4 2779682 2130085.2 1849891.1 1983072.1 2125919.5 2203783.8 1630454.2 1912627 930178.5 1301861.7 1608367.6 1137018.4 704644.5 1118710.1 1598375.7 2124274.3 1797923.2 1278124.8 1361071.6 958428.6 3226470.3 994329.9 1364307.5 1711519.5 2114534.3 1662083.7 2170099 2162830.4 1995891.3 2578067.2 2324512.8 815794.1 1558487.9 1153685 1359605.3 2004597.4 907350.1 1421820.3 1199973.2 1435229.4 627087.4 2339682.6 2128306.1 817631.6 417195.3 2828617.6 1083402.4 2135889 2186107.8 1927744.9 1721384.6 270.2154_170.5 C19614 16-Oxo-palmitate M_[-0] Unique NA 270.2154 170.5 2 270.2519_269.8 17534427 14334799 17044621.8 16929367.8 19855936.9 15257838.6 9083437.7 16477764.5 19926403.7 49855140.8 32352740.2 16452517.2 19306436.9 11357472.6 18781317 18278506.8 20160095 22493992.4 34136872.6 33789622.5 47699725.8 15051074 7665847.7 15647410.1 30061584.8 17941417.1 16635190.4 29370062.5 17801149.1 27399739.5 25417468.9 19774045.6 28405264.9 30260592.6 11189891.7 21621101.1 21490348.4 27427275.1 11137593.1 31813919.3 4735619.9 20960809.2 35876101 24144621.8 34856063.9 11320125.5 21919763 16721503.1 16638489.8 15789766.5 13284682.9 13885756.2 22101359.5 22048507.2 27625929.3 15970875.9 46055667.5 35248650.8 18855770.9 22392859.3 32876831.2 34968552.6 13139633.5 26708243.5 35844867.4 25878015.2 7076977.8 13683659.4 28230949.5 31704662.1 35137136.3 26710858.9 11403763.5 14256546.1 17867599.6 16722718.6 9082845.1 13167066.3 23839396.7 35230359.3 14188129 25401838.1 26585269.1 23566436.6 13908686.5 5331974.1 18303677.3 14998896 17405675.1 22483135.1 11045958 13308657.9 14898493.7 11219372.4 29236054.7 21896073.1 37578974.6 16392850.4 16193924.1 11206645.4 11266437.9 16899235.4 16182753.4 12713506.9 27739236.6 16181198.1 29582270.1 20700108.8 27566840.4 27901583.9 19889073.3 37492363.1 28605192.9 17892013.4 39695297.4 13024980.3 30126232.3 22354207.7 28802940.3 28121092.9 5475532 26186161.8 24858540.7 17588628.9 24002676 40117925 16947969.1 18889167.5 24977913.4 17520746.8 10007106.3 34295042.4 27873423.2 42368459.4 15433405.4 17681667.7 21323513.4 7575799.2 28131911.2 26581771.1 12338882.6 23296353.2 7382970.2 5653553.2 17225026.6 30391598.6 18903109.3 19291658 12246745 10528993.7 18509170.7 17966523.8 10954306.1 10568453.2 20839339.8 14932098.1 23223623.1 23610646 19218290.6 24296008.7 18975359.4 12678335.5 18333316.4 36071224.2 25420220.4 22930492.8 22422775.7 24265947.5 32166381.4 21757703.5 27004199.1 6980793.7 16822824.1 19463518.1 18606547.3 12049805.9 32642972.7 13919610.8 40818438.6 18717159.7 30428531.7 10576281.7 15986497.6 29468493.4 37862546.9 24306363.5 28223885.4 11553335.1 15478109 34367261.4 2393823.3 21462288.1 23058127.5 35824406.7 40227788.4 14477803.9 24095639.7 14742232.2 9075655.6 12981951 16731270 17518778.9 31666237.6 24715647.4 18716163.9 22426727.7 26482608.4 19621118.7 13799667.5 16740082.9 12253004.3 21984428.4 25184744.2 17457961.4 22903918.8 16568015.4 46014296.9 23527487.8 18930262.9 23393363.9 40353121.9 22945406.7 16399993.5 16414027.5 24230835.6 35537004.8 20568262.2 15333046.4 29563188.6 17999925.3 33550731.6 24571551.6 18087441 24592728.5 4516189.2 21590243 3677573.9 43753060.7 21822166.1 25335011.3 3211674.8 29750295.3 18502758.8 16471651.4 16031847.9 10077850.5 13189999.7 270.2519_269.8 C16995 Methyl palmitate M_[-0] Unique NA 270.2519 269.8 2 270.6841_244.8 0 292259 1482780.2 0 0 0 0 0 0 2825199.5 0 435184.5 505860.4 0 463289.1 0 0 0 1368734.5 0 0 511924.1 0 516602.8 0 443381.6 613289.3 577545.6 542182.8 0 589866.2 493309.4 0 0 0 0 0 0 0 0 222809.5 467519.2 0 827949 0 0 0 0 661481 0 1881162.7 2191420.4 1809848.7 0 0 452238.6 0 512599.9 573891.7 538115.1 0 522267.6 0 536152.9 0 0 0 482429.8 540835.5 0 0 0 507158.5 0 0 2636355.2 551264.3 0 0 0 0 0 0 0 398533.6 433464.9 0 0 652659.7 0 590991.6 0 529075.3 657727.8 0 0 0 0 0 363844.2 0 0 0 746734.9 0 0 0 0 0 0 708121.9 0 0 0 0 403222.1 0 0 0 0 0 0 0 0 0 0 0 600750.7 0 0 529032 0 0 0 764263.1 1024306 955095.6 0 0 0 598708.1 0 0 0 0 0 0 0 0 179138.8 0 295046.9 559357.6 315884.9 1213280.2 441749.8 703242.5 432838.6 557646.6 642411.2 346811.7 400947.5 414323.8 2579030.9 744367.8 968975.3 1315477.4 1434602.9 449684.4 457691.9 424203.2 189041.5 485205.6 829069 408495.5 549031.5 622067.8 535445.7 1054788.5 898400.5 1450298.1 0 639279.3 646493 0 0 577718.3 533900.2 325012.3 1047179.4 0 528159.6 2117164.1 1353562.5 2194029.9 389882.3 0 0 606651.9 522454.4 0 700349 1396761.1 1201527.6 0 0 0 315948.3 0 423961.9 380919.5 0 1394212.4 325116.5 0 197466.9 1247421.6 0 357409.5 0 1769820.8 0 0 0 0 0 0 231085.2 845681 270849.5 1762818.1 925177.5 269648.5 721682.6 0 0 0 0 0 0 0 0 0 0 0 0 0 270.6841_244.8 - - - - - 270.6841 244.8 4 270.7948_23.4 0 0 0 632411.2 0 730796 0 588986.6 0 1013848.8 1040167 0 0 0 410070.1 0 0 900918.7 0 0 0 0 0 0 0 0 0 0 1015362.9 0 0 0 0 0 0 0 0 0 0 343520.9 0 0 209032.8 0 0 557502 483922.3 0 0 0 0 575690.8 1597873.2 630366.1 0 575495.7 0 0 0 0 755667 0 0 0 1052850.6 496311.2 797173.8 490780.8 0 0 0 0 0 0 600393.2 829754.1 0 0 0 0 700026.2 0 0 0 0 0 0 0 0 0 0 0 0 0 628091.5 0 0 440767.1 628762.9 413720.7 748340.3 0 0 0 0 0 694183.5 760043.5 0 0 0 0 855878.8 0 1043332.8 531410.8 824903 0 0 480314 0 1280404.7 688585.3 0 0 224901.6 0 0 0 0 0 491132.7 0 0 0 0 674806.3 0 0 0 319950.5 0 0 0 0 0 435533.7 986705.5 415782.2 0 0 0 0 0 0 0 0 739323.9 0 0 487251 0 0 212229.6 0 0 446558.9 233826.8 0 541995.8 423548.1 0 0 536275.9 0 0 0 0 0 0 0 0 885892.3 1221207.2 0 0 0 0 0 0 0 1125387.2 912108 951430.7 883816.4 558419.7 0 0 0 0 572768.2 0 0 0 0 473810.5 0 0 0 0 0 0 0 0 0 677448.8 594724 0 0 0 0 838116 757525.2 640538.9 302159 1359732.8 727412.2 0 0 0 759346.1 259634.3 285750.7 0 0 778712.9 259171.8 1247702.4 589802.9 798999.1 0 816666 0 0 0 0 0 270.7948_23.4 - - - - - 270.7948 23.4 4 270.798_25.5 93465307 57614910 69585044 70664554.2 88923397.9 100101210.2 122171672 100063354.3 109264261.6 101060173.7 127558657.2 110972638.8 100339534.4 97001347.5 116383639.1 132088648.5 91783182.5 98051081.1 117073291.3 118876936.7 117764508.4 97667134.2 111780356 122007301.5 115104741.8 71394398.2 67686274.4 88711594.5 110285071.3 115703681.7 98310275.8 107450771.7 120720021.1 101223372.4 159633104 101945843.4 107392689.1 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788172.2 532004.1 1325435.8 936554.7 5080595 5365170.3 679113.8 740486.7 7806501.3 6796891.9 1525943.9 1444382.8 1011817.3 1942432.4 1588092.3 1192206 1447194.5 1116347.7 1477451.4 1857195.4 1375034.9 914859.1 1678512 630146.1 440910.6 1027341.5 692019.3 750890 1031936.8 561998.7 5761130.4 1541492.9 899587.1 1445281.7 666146.5 328771.2 717204.7 826100 992722.1 891223 940894.5 706654.9 751571 1030499.7 0 982899.3 1194897.1 1238746.6 1850481 959926.8 427009.9 1091348.8 1397466.1 9224049.7 7399173.6 1170049.3 1756808.8 6920044.8 2118448.2 942799.9 624851.6 2007129.5 593645.2 752941.8 527787.7 483860.3 971342.6 863591.6 640442.3 695974.1 1064413.2 1195216.6 2943520.1 930646.1 735970.1 1117056.2 805817.6 916057 1268927.4 481457.9 6731719.9 3553310.7 1064600.9 922782.9 1840702.8 1427389.9 1398311.8 1445696 1745328.2 530154.5 553313.9 981927.4 841966.3 1112125.4 807778.3 2047718.3 1080841.4 794451.9 1239123.4 0 1002032.9 1013365.5 1232951.5 8306305 8571062.3 1590108.7 992371.7 6120305.1 6829726.2 2120914.8 1347799.2 1426003.5 1329164.3 1425490.6 1567771.5 3156397.1 211426.3 1449980.4 1645864.8 1137483.9 2098919.6 916255.7 1521644.1 1835365.7 883797 774673 922496.8 978548.3 1525280.5 8481960.3 6847755.1 1513485.6 1392436.3 2195931.6 651655.7 740618 813858.7 688675.1 675467.5 712404.1 256011.1 0 330469.2 306795.3 788928.8 722476.6 5416.9 0 0 386590.6 4809170.9 4806884.5 992638.1 245954.7 270.9604_52.2 C14182 13-Benzenedisulfonamide;m-Benzenedisulfonamide M+Cl Unique NA 270.9604 52.2 4 271.0072_25.1 3000447.1 3993498.4 7709861.7 0 0 0 4062640.6 0 4069238.8 3130969.3 3691242.8 516593.1 0 0 2724844.2 2144580.8 0 0 2580154.6 2113203 2508500.8 3384066.7 1379336.2 0 1625640.6 5861981.8 0 4654865.5 3045024.7 2469101.6 0 0 1663200.8 2858616.3 0 1072717.7 1832391.4 3857259 0 0 2039994 1309180.1 4061888.3 3595011.6 3550758.3 4480111.9 3897561.7 0 0 0 1167576.3 1333263.9 493358.7 0 2869146 4103943.2 2164033.8 201199 1926197.5 3361613.4 2534633.5 0 4391716 6889392.5 3495871.8 3395404.4 2954744.8 3776161.2 5066616.1 3121735.8 0 5119274.5 2941123 3218692 4715865.7 831900.6 2739621.7 3339008.9 2417335.3 1782334.7 2767035.9 1101047.8 4451484.7 0 3875989.5 4915806.2 2007792.3 3591669.5 1809292.5 0 0 750518.8 2503728.8 5911254.6 4457788.3 3417238 2369461.7 0 1688161.8 1663171.7 2954929.2 2950825.3 304058.9 1815125.6 3290370.4 1736902.9 0 1963389.7 3973221.3 3966729.8 2361046.6 2849910.4 3466917.6 2484980.9 4073933 5545996.5 5284861.4 0 2736731.8 2558598.2 0 2573228 1325114.2 0 2905153.8 2840256.4 2724688.7 2492977.6 0 2295718.1 0 2334792 1585135.8 1603074.9 2616225.1 6394691.2 5778323.2 1423099.5 5071025.8 2699878.2 2090404.9 3797774.3 2730336 1859491.8 2808812.6 6696329.9 2651173.9 0 3210964.5 3680158.7 0 0 4457335.5 0 4685510.8 3679034.9 2364366.7 5319973.2 3170640.2 3315062.7 2860554.5 2310526.9 2905217.9 3495157.9 1251260.8 1640897.3 1290490.2 1614496.2 0 835408 3006823 3320548.4 1783587.5 0 0 0 0 1802701.2 2846261.1 4317700 5599908.7 1679366.6 0 0 0 0 7016941 2498881.4 1815173 2868103.3 1644766.8 6446291.8 0 0 1995005.8 2892751.9 0 0 1777251.3 2084914.2 24548.3 4814361.7 3436426.3 5272384.6 3961076.6 2174278.2 2223492.9 4070266.6 4835508.7 1105867.5 4459250.7 3726797.6 2215794 4045899.2 4671252.6 2514025.1 3592318 3037613.6 3314942.4 3013807.6 1968192 1520006.3 1943316.3 945678.2 4983618 1656411 0 5743676.7 6393498.3 3654743.6 3480417.4 1563222.4 4071621.3 3390875.7 608057.7 1420414.9 2194534.9 2952580.2 3823450 1530654.9 2607573.6 2012331.1 0 0 2048121.7 3436947.9 1802863 271.0072_25.1 C14216;C15123;C15410;C19009;C19688 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene);11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene;Oxydisulfoton;2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Cl Multiple NA;NA;NA;NA;NA 271.0072 25.1 4;4;4;4;4 271.0339_46.7 0 4370405.4 1996747.7 2330822.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682747.2 3170721.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2649276 2001318.9 4465174.5 4369494.1 1466009.4 1483243.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2254466.2 0 0 1630523.8 1903928.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2488437.2 2781254.7 4834760.4 4741397.1 2364545.8 2252211.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479210.7 0 0 0 0 0 0 0 0 0 0 0 0 0 576964.6 0 0 0 0 0 0 0 0 2063645.6 2055739.6 3871364.6 4852302.1 2405571.2 1679037.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2615844.2 2436494.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1806288.5 1804455.5 4510730 4685963.3 2102792.1 2035371.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2230985.7 2442567.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2006408.3 2065121.2 4718607.5 0 271.0339_46.7 C03804;C11915;C18035 S-Methyl-1-thio-D-glycerate;dTDP-3-methyl-4-oxo-26-dideoxy-L-allose;dTDP-3-methyl-4-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl) ester 2M-H;M-2H;M-2H Multiple NA;NA;NA 271.0339 46.7 4;4;4 271.0681_21.7 9497660.6 9343318.2 9485689.6 9947590 18447062.2 16505866.5 13203720.5 18692679.9 16928206.9 11024914.4 13057862.3 15003048.4 15565099.7 18353829.2 14583628.8 9904236.6 18327905 21621480.5 16662025.6 18088684.8 10823883 18389015.7 13843705.5 15656146.6 16479278.6 10000227.7 10192108.4 13938793.7 19878574.4 14913251.4 20080469 19095582.5 8441026.2 10801761.8 24438396.9 7710547.3 16637840.1 15687053.9 21088386.1 20312045.3 10996107.8 11341191.9 14802771.2 11432830.5 12502838.2 16662417.4 17808441 21534491.1 10514226.8 9852251.7 11006846.8 9488308.8 9097642.5 8222221.2 16151253 13675757.1 17478770.4 19750335.8 15348928 14309128 24262641.3 17788143.5 12579009.7 15319938.7 22162900.9 17508015.1 18828659.3 12222130.9 10290318.1 13613883.4 19816351.4 13943374.4 10539232 18661309.8 8000317.5 9440170.1 12497969.9 11308117.3 15502481 20789230.8 12515006.4 18363745.9 15544785.8 10948642.7 17336443.1 21459714.7 18088293.9 13268604.9 16773892.3 8436015.5 17468873.4 12297114.6 19867056.3 15808747.9 13921876.3 15141196 13662723.3 9166436.3 9953352.5 9909882.3 10549498.2 10476327.1 10500882.5 5849343.7 14405815.2 13073068.6 21899501.5 17584999.4 15137493.3 17187650 15810260.2 13602835.9 17696282.9 16813142.6 14002561 16576756.1 15633481.4 17967628.7 15732444.6 15100398.6 19888268.6 18548153.4 21711569.2 10996909 16366054.7 14771393.8 14584392.6 18284472.9 13885286.4 18776214.6 15911639.6 10453934.7 19949588.2 19367974.1 16191708.7 12939607.5 21239657.3 7984855 11965565.1 13334231.9 16593749.4 14749022.5 17331513.2 15301850.5 18318456 12129495.7 8628774.2 9056105.3 8901492.5 12345533.2 11357599.8 12203119.2 14105868.9 15593650 8562560 18289730.5 11143966.5 16386811.1 15859956.3 20115125.3 15954117.7 20983768.9 13324374.9 13276423.5 19382440.2 16078016.3 11320949.4 11305508.1 12166448.4 15876137.2 13228579.3 7025287.4 15316121 10970151.4 10488152.8 16539022.4 13607872 17852054.4 8580545.4 16237532 12348915.2 10337735 15691149.4 15049518.5 22506201.2 18289720.9 7185337.1 15303232.3 14197483.7 21793222 20255972.8 17127840 18447048.7 27688857.5 15784431.2 15154728 9912152.4 9998971.8 11946452.3 11717185.1 11244241.4 11429987.5 19427238.4 11721142 15135018 14116290 12108850 17943176.1 16475761 9220733.2 11317750.7 11051624.4 11195784.3 23146017.1 18163247.2 14472489.3 14556221.9 11262867.5 11608814.9 15786443.3 16518122.5 16090267.4 10123973 9971014 13522862.9 20862971.8 16700810.9 16371862 15274238.7 17437214.7 13598384.1 15867602 13221663.5 16330371.7 6145205.7 17292973.8 13316703.4 19055579.7 9451461.2 20936644 16942426.1 26881061.4 19095810.6 12026043.5 12387314.7 15488207.7 7614144.6 271.0681_21.7 - - - - - 271.0681 21.7 4 271.1082_67.9 0 0 0 0 0 671724.2 245584.3 15946.2 0 494382 354919.7 0 0 0 51518.1 0 0 0 0 0 310187.1 779222.2 31716.2 0 0 0 0 0 496548.6 622424.4 0 53639.6 0 435937.1 0 16983.8 372945.4 0 0 0 0 0 586699 0 242164 0 0 0 0 0 0 0 0 0 0 0 163122.7 0 0 0 0 251443.7 0 181154.3 0 854390.6 0 192224.9 0 740470.2 239884.6 352925 572089.3 236917.6 0 0 0 279022.6 159810.8 144754.7 164017.4 0 0 0 0 0 0 0 0 0 0 0 0 0 183745.4 0 0 0 0 0 0 0 0 0 0 76816.3 0 145904 583745.8 0 114576.9 0 486483.5 0 632084 0 581476.6 0 84052.6 294533 0 414720.5 0 0 162033 215252.7 981742.1 0 0 62152.5 0 578116.9 0 0 0 0 99538.7 0 0 225055.4 0 269738.3 0 0 273808.6 0 0 0 209975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367884.6 0 0 0 0 0 0 0 0 0 0 0 201219.4 0 311896.7 0 0 0 1094000.1 104667 0 0 0 0 0 0 199977.6 0 0 0 0 0 0 0 0 0 0 119773.6 0 0 0 0 686411.8 0 0 0 0 0 0 0 473779.3 125687 0 0 998244.3 135439.9 0 0 0 748206.5 117309.1 0 0 0 156053 0 0 0 0 0 0 134317.6 0 0 0 0 0 0 0 0 0 271.1082_67.9 C03002;C11700;C14541;C14542;C14543;C14544;C17725 N-Caffeoylputrescine;10-Deacetylbaccatin III;(R)-4-Deoxyindenestrol;(S)-4-Deoxyindenestrol;(R)-5-Deoxyindenestrol;(S)-5-Deoxyindenestrol;Heptabarbital M+Na-2H;M-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=KTZNZCYTXQYEHT-XQRVVYSFSA-N;NA;NA;NA;NA;NA;InChIKey=PAZQYDJGLKSCSI-UHFFFAOYSA-N 271.1082 67.9 4;4;4;4;4;4;4 271.1462_185.6 0 0 210932.5 138354.4 126629.1 0 0 15696.1 164787.8 412549.1 0 0 189987.7 437912.5 0 0 0 313852.3 335161.8 106682.5 0 65603.3 0 0 0 0 0 258205.9 114243.9 0 103928.5 0 0 957488.5 99112.8 0 0 96864.4 0 0 0 0 399956.9 0 55688.7 0 0 0 0 0 0 0 195266.1 226082 113352.2 0 151038.8 181495.6 0 0 115560.4 0 0 0 0 121912.9 0 0 0 0 0 173720.9 141681.1 0 0 131773.2 0 122304.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1590654.1 149463.6 175759.2 0 0 0 0 208678.8 19957.7 0 0 56817.4 0 167602.3 242908.7 0 0 0 608942.7 179975.8 48034.3 0 0 50881.3 0 0 734803.7 47092.2 144027.8 128925.6 118461.3 178877.5 153949.3 588103.4 0 0 146319.8 83044.2 66085.9 0 0 0 0 0 71572.3 0 189077.2 0 0 0 317993.1 482519.9 530926.3 324180.6 0 214496.7 0 0 0 243084.1 0 491187.8 0 0 13312.5 0 0 0 252931.2 191669.2 0 312106.1 0 182236.2 124035.1 130518.8 0 0 154445.6 0 0 297645.9 0 248206.2 0 275349.7 0 0 0 54386.9 55153.1 0 0 0 186742.8 0 0 0 266109.6 288867.7 0 399224.8 0 0 0 126125.8 0 0 0 264307 0 0 0 0 0 0 0 0 0 0 0 0 61287.4 0 91451.5 125587.8 1450768.5 309901.2 0 0 89160.4 104649.3 0 105499.5 0 92254.3 0 0 0 0 0 0 98310.8 0 0 0 168611.8 0 100240.3 0 0 0 271.1462_185.6 C04290;C06067;C19767 4-(3-Methylbut-2-enyl)-L-tryptophan;4-Dimethylallyl-L-tryptophan;Dimethylallyltryptophan;4-Dimethylallyltryptophan;7-(3-Methylbut-2-enyl)-L-tryptophan M-H;M-H;M-H Multiple NA;NA;NA 271.1462 185.6 3;3;3 271.155_46.2 1010555.1 0 268806.9 141788.3 506469.3 430604.6 568717.7 716625.6 1170109.4 1103203.5 333368.7 453458.7 620904.9 410930.3 362860.8 466071.8 478363 0 768137.6 758869.4 684844.5 1010094.4 643476.2 995175.8 548784.2 718904.7 1886128.6 792012.1 1129713.8 96298.4 546910.4 664910.2 187168.9 697292.2 559163.1 534007.2 584546.7 631249 820470 609630.3 707765 767345.8 865504.4 754912.2 958634.5 506000.2 525729.7 844560.5 717171 254201.2 0 408760.8 988432.5 64655.2 503203.9 605863.5 657868.1 689565.4 857497.5 688771.3 837898.5 1381283.8 581489.4 1140366.1 1119658 958576.6 711468.9 680236.5 1402881.3 1344867 934757.1 568701.2 675510.7 541131.9 174096.2 0 504076.3 535369.5 390822.6 441301 1084235.1 477177.7 373251.6 576399.3 969917.7 390601.3 771701.2 930171.3 562797.8 471037 592289.8 182137.7 0 719286.2 553643.5 802202.2 440958.4 371963.9 485290.2 61858.4 0 559744 1241033.5 512042.4 1231434 1109541.2 472690.4 590501.5 578984.8 430872.1 609777.8 924175.8 560494.5 808601.2 1108140.4 720800.3 1119526.1 460024.8 586260.6 670342.9 721593.7 593342.6 518388.4 345448.6 571715.9 775724.2 820780.8 541827 816349.5 355660.1 281932.8 1723522.8 243980.2 1156740 166863.4 0 848982 465265.5 727688.8 424236.3 617406.5 351893.7 496571.2 448696.6 625844.4 401989.3 995958.8 981876.3 0 447760.3 575511.9 241999.7 0 453281.7 842494.8 788793.7 433893.1 658769 773326 275709.6 617962.8 1115336 580822.1 505293.5 852409.1 677750.5 528034.7 202117.7 580867.9 513463.5 400236.5 1121237 493041 1128838.3 268554.5 516021.2 693785.7 556645 594393.1 1122559.1 897243.2 1086700.9 629507.6 776795.2 1041155.2 226579.8 1267932.5 527712.9 603077.6 526916.4 560003.2 534406.8 327393.2 1771645 729507.2 0 816918.2 591417.5 452865.5 302983.7 223047.1 183219.3 993307.1 753721.9 1162020.7 610377.1 385381.1 870438.1 664011.8 702060 953513.1 995972.1 1160299.4 773978.3 391611.5 403314.6 835673.1 601603.7 784343.2 1039699.2 732045.2 409161.5 182524.6 0 598040.2 859784.6 1195496.8 562330.2 725596.6 453644.3 492312.7 721026.3 710321 405590.7 371737.1 560850.4 688956.7 660790.1 1831947.1 639677.7 285481.2 651306.4 270496.4 572752.8 463857.4 543944.2 895382.9 271.155_46.2 - - - - - 271.155 46.2 4 271.17_189.5 0 0 0 0 0 0 0 0 0 0 1466614.9 0 0 0 71320.5 0 0 0 0 0 0 330940.7 0 2107060.7 0 0 0 941535.4 0 370221 0 0 0 401550.3 0 76582.7 0 49192 1252676.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339160.7 0 0 1026867.4 0 0 1233773.7 0 0 1066457.5 0 171695.8 0 505365.9 0 0 0 0 105010.2 0 0 0 1180930.4 0 0 0 0 0 0 0 0 0 1406585.2 0 1130060.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319804.5 0 0 0 0 345588.3 0 595536.4 0 0 0 0 0 0 0 0 0 379228.9 0 0 596677.8 0 0 0 2845302.2 1201295.4 334454.2 0 0 0 0 0 0 293370 0 0 0 0 0 0 0 0 0 1486564.3 0 0 0 0 0 0 0 0 266762.2 0 588862.2 0 0 0 0 0 305763.2 515675.3 0 0 0 0 0 498318.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114163.4 166586.7 0 0 1531982.6 0 791206.1 0 0 0 0 0 1104244.2 0 814828.7 0 0 0 0 0 0 0 0 914518.5 0 0 0 0 0 139145.1 203206.9 0 0 0 0 0 0 0 0 0 0 0 0 0 271.17_189.5 C00951;C02537;C14500;C15129;C15261 Estradiol-17beta;Estradiol;beta-Estradiol;Estradiol-17alpha;17alpha-Estradiol;19-Norandrostenedione;delta4-Estrene-317-dione;Estra-135(10)-triene-217beta-diol;2-Hydroxy-3-deoxyestradiol;Estra-135(10)-triene-316beta-diol;16beta-Estradiol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N;InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N;NA;NA;NA 271.17 189.5 3;3;3;3;3 271.1914_202.2 12615705.1 8278308.3 9794347.3 9470782.5 13975905.1 14862394.8 8057779.8 6852078.2 12474298.7 44417840.7 22551720.6 8089063 13477425.4 6410403.5 11750698.1 12262925.9 10545321.6 23176811.7 21320877.1 39494936.4 65920450.4 17906242.8 7936899.5 8290498.7 21791313.3 10587287.3 10676137.8 16533806.9 19120051.8 29788838.3 13743986.3 12080653.4 36539146.4 17184052.2 7613703.2 16802645.8 19389666.1 19512928.3 6157597.9 21790632.5 4072700.6 13312490.3 42447678.4 21152186.4 20047953.4 8010160 21474851 9672203.4 10123007.9 9963404.7 8823412.1 7343125.9 12336188.9 11822414 13594716.6 12543658 34564401.2 30710482.9 8874046.8 18031523.1 25962364.4 26619315 9893222.9 12009442.1 20054796.7 32840451.6 5151562.7 7829443.8 22448150.4 28120977.1 27023715.9 48145410.6 8760484.6 31828027.1 10343550.7 10915635.3 4027497.4 6012509.6 19422544.1 32997306.6 13252538 14964595.1 18089184.5 8806631.5 7518872.4 2972182.2 13946605.6 3564631.1 19197996.6 12175898.7 6737539.7 10918281.1 17794304.8 10749215.6 16322920.4 15359389.8 55798894.3 9818723.9 9378788.4 6456461.1 7093402.2 9310701.1 10029545 6694867.6 46688839.6 9614154.2 19818599.9 20810388.8 42422865.4 34719868.8 6507605.4 12245883.8 20920995.3 7348951.5 35869546.9 9343556.3 40267290.4 8483637.5 19294306.7 15625724 2036724.5 22300089.9 24697414.5 10014781 30474989.8 27933860.5 9069955.8 14275217.1 10108794.9 11679649.8 5487293.3 43364485.7 28767683.6 21080421.5 14345345.7 9386000.3 10712796.1 6549951.4 14177903.8 23189833.9 10374623.3 21677498.1 3184775 2650040.3 20981394.4 20192422.2 12484503.3 12963520.4 7809378.4 8255314.9 10861274.4 10104739 5322536.2 4208619.2 20021330.2 9639409.9 20273741.2 10802265.8 11837301.2 48118677.7 9647172.8 9152719 14981876.2 37205843.4 16875933.8 24176692.8 32837336.6 36246713.3 20211255.4 14872893.5 15770733.7 7218039 4920556.8 11567582.2 11128289.4 3662634.1 42597004 15679432 29286784.9 15557217.1 41444310.7 5888975.3 12858367 16865687.1 23565729.4 14775172.3 11557698.1 8529174.5 4100795.1 28246890.3 1375340 9080081.2 18961663.5 28464107.6 30784698.4 6411235.5 14416096.1 10178635.6 7490450.7 6604324.4 9986332 9574236.6 22819752.6 26716166.8 8560197.6 11526071 21857816.7 7678407.7 6305240 26759200.9 17148148.2 20828957.3 21209476.7 14489102.8 19875090.5 10009766.5 54225734.5 8819129.5 12211969.4 20225157.5 32033806.5 22528145.9 8923351.6 8844397.3 31365923.9 18954076.1 9324543.9 6139075.1 35226811.1 3618062.5 24102255 9943949.6 13433623.2 24542346.2 9546669.1 20066785.2 56771.9 14196996.4 25869965.2 24348267.8 2541059.9 47362341.3 7189448.2 9424335.7 9676650.7 6847589.1 11450122.5 271.1914_202.2 C04203;C07430 NN-Dimethyl-14-phenylenediamine;NN-Dimethyl-p-phenylenediamine;p-Amino-NN-dimethylaniline;Phenelzine 2M-H;2M-H Multiple NA;InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N 271.1914 202.2 4;4 271.2279_183.1 27367872.9 32886953 34554558.3 31050430.2 24329653.9 25946302.4 23569765.7 27464681.4 30664353 52945208.5 46525002.5 19830448.8 31358444.5 21942706.6 28755525.3 24888800.5 27902604.7 40103201.3 42518613.8 35608738.9 58352459 36649643.7 22333115.3 28568854.7 33547176.7 35610679.8 38044216.1 46260424.6 26492461.4 39467741.9 37716123.8 25733900.8 43778289.7 29008084.1 26007542.4 36838908.7 34598355.2 29589806.5 22730082.1 38519546.6 10259114.1 21302126.3 40819668.6 35024337.7 39532953.4 27051884.7 35577949.1 22495748.3 32043906.9 33140770.8 35136593.2 24995576.4 45931826.5 49161435.4 37902156.5 21909021.8 38207236.5 33262910.1 24345609.4 25483511 30942102.4 52026233.9 19774022.7 26985962.2 30071901.4 41152491.7 22471007 23120157.5 28343696.8 32446878 43296521.3 39052542.7 23858715.1 31266747.2 37080697.8 39630088.3 23728694.1 26401110.1 30929393.7 43425293 37593377.4 28580251.4 47050091.6 22516770.5 28592741.9 18801797 30080455.5 25372728.6 29733964.8 31052227 22316364 36016061.5 27409482.3 27558152.9 28129946.1 35693109.8 53455573.5 41042934.3 36195658.9 27180151.1 31905639.9 37645315.1 36223343.9 26986994.5 33498317.9 24857732.6 38073502.9 23225462.1 39163871.1 42593729.9 28836397.6 27813544.3 33119564 28473458.1 37325979.8 27964481.8 43260947.7 31943762.1 31123480.7 28363424.2 21449739.6 35155049.6 35599319 36000437 37236619.8 37435761.8 28533071.6 30729981.5 28522853.1 29395244.9 28110041.4 53360354.1 40614568.5 38213008.9 30680355.1 31336608.7 29546871.7 14063646.8 26968780 33723300.6 27963133.1 32389134.8 23696236.9 25191800.7 31624150.4 42148339.2 58053740.6 57848009.9 43619373.8 36376437.7 42065726.6 38334364.5 18264824.8 29317483.4 28669834.5 21156046.8 27664738 24158880.2 27276227.5 39744303.6 21453028 24060213 27568969.3 38613461.1 43638280.8 36606451.2 29112641.2 30336172.7 44061472.6 30367613.1 30557674.3 22738342.9 23074156.6 40639720 38756288 31832962.8 45887400.1 25748711.3 39409769.5 31332799 46856918.3 22407603.9 21388373.5 35229351.7 39772734.9 26937535 33268589.1 21639599.2 28124716.3 37947375.8 20247142.7 23600280.5 31258657.5 49920525.3 44968917 28797032.9 57200029.4 38247410.5 32301022.1 27682206.7 38793434.7 38953045.4 34922424.8 30831843.9 20467563.1 30174301.2 33608504.4 20173851.5 28174205.2 28156055.4 26671575 35176574.6 31795991.9 31395116.3 23312184 23984987.3 59724414.8 28077015.4 25409474.4 30393729.8 43395482 31824850.9 40490829.5 39298835.9 30060949.8 40818557.6 38395177.2 19651243.5 33890322.2 32592937.3 37339872.5 44569385.6 28579201.9 27087719.9 14206255.2 30018859.2 17317111.2 38778430.7 36419771 36172576.1 20480542.2 52321752 30190246.5 42685215.8 42218374.4 33095083.3 36075898.4 271.2279_183.1 C18218 16-Hydroxypalmitate;16-Hydroxypalmitic acid M-H Unique NA 271.2279 183.1 2 271.2554_269 1033790.8 750757.8 1227206.2 1101053.8 1348016 701981.9 444671.6 800950.3 845967.5 3934741.5 1705739.5 719326.3 1190385.4 475664.6 757968.6 849453.1 742105.5 903577.8 3227324.9 1649293.5 2414029.6 615877.3 343939.9 618548.7 1172002 846155 682292.4 2117668.2 792528.9 927058.4 1040809.1 794720.6 1334545 1283565.6 511687.5 901288.2 700668.2 1261588 434783.8 1324406.3 342980.1 844245 1847778 1123583.4 2299971.8 531956.8 924224.9 690683.3 822855.4 676334.8 483876.6 586016.5 1316571.4 954066.1 1656937.4 466042.9 3604664.4 2344428.7 859249.1 1013204.5 2251040.6 1694027.5 376166.6 1211005.7 2264745.3 1482007.9 0 756656.2 1244632.8 1396005.4 1710782.3 1103575.5 227267.9 627244.4 624560.2 442850.5 422420.2 400478.1 1102071.5 1845254.4 471713.1 811933.5 1619958 1078388.7 469611.6 1777844.8 749854.1 402200.9 552348.2 833342.1 223340.8 446301.3 0 1278596 1230826.4 910865 1385355.9 536050.3 693705.3 430317.8 875057.3 466459.9 440625.1 297596.6 1728216.4 315051.1 2573992.3 1088738.8 1737670.2 1467586.9 921254.7 1850980.8 1543271.3 751375.4 2200582.3 150909.2 1325098.3 834282.8 1260536.1 1317882.3 815440.6 1227669.7 1365908.7 750768.6 1332023.7 1929262.8 1008460.5 631514.1 1458943.1 527010.5 187169.1 1823016.9 1553376.8 3007512 1089979.3 468180.3 684676.3 362124.4 897247.3 1757856.2 76196.9 908141.3 0 781153.6 1072618.7 2121279.4 658253.8 597716.2 707455.9 407064.7 819098.2 684854.2 514174.6 501348.1 1074239.4 447810.8 925315.5 730673.1 532833.6 1246783 394576.3 386909.9 616877.4 1611388.7 2436547.7 1479151.6 1152415.3 710543.1 1964028.5 689929.1 1035051.6 1432753.8 415910.9 814363.6 1594745.4 356269.2 1483612.6 474069.3 3134620.2 491902.8 2427567.5 376200.6 612700.6 2493043.7 1221411.2 1109796.4 1426435.2 866054.2 579618 2421800.3 1299945 673197.6 1030288.7 1335867.5 1777123.8 571285.8 588502.9 764496.6 710354.2 314442.6 422582.5 1140366.6 1221530.2 1495187.9 592170 800912.3 1880406.8 864402.9 482205.2 937285.5 419257.9 682256.6 1070742.5 855520.6 1160550.5 1473247.1 2744971.7 1118828.3 956382.9 1007931.8 2559288.1 1158958.3 765616.9 766904.8 845246.4 2768311.8 1571847.4 331989.6 1166436.1 511892.1 1811165.1 841357.7 1061726.9 809008.7 791021.9 1407907.1 946462.4 2577723.6 839388.5 1093836.4 0 1496451.2 619469.9 579914.5 1193196 283573.9 253487.3 271.2554_269 C16995 Methyl palmitate M_[+1] Unique NA 271.2554 269 2 271.3096_185.3 0 0 115957.4 87926.9 0 0 101544.9 131699.8 0 0 0 0 0 53195.5 0 15606.2 0 217301.9 0 41812.3 935234.9 0 0 0 0 0 0 0 0 0 0 0 242574.6 0 0 0 0 0 504322.3 0 0 0 0 0 0 0 0 0 0 0 0 0 97162.7 141147.6 330734.6 0 0 0 0 0 0 0 0 0 0 78328.3 0 0 0 0 0 103754.9 0 0 141643 73050.3 0 46630.8 1115885.6 0 0 125832.3 0 0 373639.5 0 0 0 0 0 0 0 0 0 0 160639 50879.8 235548.2 168631.4 0 0 142811.4 109854.7 88103.6 0 0 0 0 227574.1 193675.7 169165.9 0 0 0 0 1325670.3 0 762842.8 0 69294 0 99343.1 0 102830.6 102843.8 0 138783.5 195467.3 0 69157.5 189360.8 0 0 137439.1 156378.4 0 80052.8 0 0 106083.5 0 137259.5 135883.6 0 0 0 290376.4 304002 140478.4 0 225606.9 0 0 23526.8 0 0 209845.7 921798 0 63055.1 0 0 0 0 0 0 0 0 0 0 105323.7 0 0 147575.1 0 124043.2 263869.4 0 0 28710.2 0 0 0 0 137340.5 0 0 0 0 197129.9 0 155906.9 0 258803.3 156845.4 0 245145.7 0 0 0 249945.2 154044.1 177492.7 0 0 138568 0 0 129299.3 0 145171.6 0 0 0 0 0 0 0 603639.6 0 0 0 251934.1 196053.2 0 0 0 0 292326.6 0 203288.1 191773.8 123882.9 0 0 121214.1 0 165300.4 0 0 0 0 0 0 111302.7 0 0 271.3096_185.3 - - - - - 271.3096 185.3 4 271.9579_34.2 2120472.4 2803376.7 4296085.7 0 1249921.1 1422048 1489659 0 0 978623.6 965560.5 1497475.3 1627095.8 1337721.1 0 1556548.7 1718236.2 983222.7 1205294.8 0 1199771.7 4556750.2 721881.1 1090989.2 663051.9 2916943.3 3245211.2 3674122.1 0 0 1278859.4 2793707.2 738274.7 930796.9 3352345.4 1850886.5 1081530.2 0 2844207.8 1313609.9 0 995446 973283.1 0 843251.9 2264500.7 1352495.3 1925194.5 0 0 0 0 0 0 2696586.5 2297135.9 0 0 3055196.8 133374.5 0 1497203 1989684.6 882845.8 0 2634842.2 0 1830260.4 3172798.5 3588394.5 1665925.4 1690944.4 787998.4 0 1065802.4 4323077.9 1547853.6 2100958.1 2478066.9 1941088.8 0 1378440.7 2091945.8 1462125.9 1743396.6 0 307480 2951652.5 215342.4 2185999.3 1874228.8 0 0 0 1563527.3 1123628 0 0 0 0 0 0 4044455.1 3360879.6 1028723.2 2145249.7 1808236.3 1448553.8 0 999034.5 1722748.7 1909611 2252968.3 3201401 4364385.8 1201943.3 1709043.8 1851075.1 667946.7 778939.8 1043123.7 3384750 2128215.2 2204347.6 760653 1443329.1 1570942.8 1422817.1 1461300.3 1253920.3 1327585 2013462.5 1395451.6 1058304 1255707 776139 2419980 0 1086324.9 0 1040581.2 1131542.2 1778203.2 1540544.2 470736.4 0 0 3248257 0 0 2442250.6 1397870 0 1502621.3 1699008.5 1783701.2 1069452.1 1772627.1 1434126.4 1028772.8 1167321.7 1112807 1097916.5 1386013.3 2919923.8 1675880.8 888066.6 1258346.1 1710354.1 810472.4 902576.5 1505619 1445795.9 3276701.4 2537872.5 1207826.9 1126484.6 2099429.2 1173382.8 1439614.9 1220294.2 1111356.3 1146003.6 1159419.9 1950310.4 1702336.2 1185201.8 1793496.3 4167417 1679130.6 1323772.3 1579895.7 4510126.4 1429908.3 1599331.6 1201613 2701673.1 2607401.5 6322222.5 3837237.5 3197344.6 2006653.5 0 1247476.2 2843595.9 0 3896125.8 1159858.6 941861.1 1847217.4 1024209.1 1286597.9 2021072.8 0 1300365.3 1643339.3 859518.1 1032306.7 1581870.9 3875148.5 2319557.8 3591026.7 1567736.7 2113841.4 1444129.6 3299660.8 2430420.9 1180361.8 850101.4 899453.6 1186831.4 681522.4 1018169.6 1139040.9 0 560426.9 2342555.7 4099003.7 2108462 1230453 932357.7 1493615.4 421046 0 1666443 0 706118.7 271.9579_34.2 - - - - - 271.9579 34.2 4 271.9766_28.1 3346400.9 7411172.3 7426036.2 5099167.8 2221019.3 1926095 4198195.1 2802870 2096696.1 2509501.2 2921174.8 2919019.1 2312854.4 2698058.8 2421984 2239488 1552201.7 2017949.2 1854923.6 2121838.3 2113818.7 4874261.2 2306765.1 1629458.9 2301108.5 5452579 3741647.2 3948520.7 1886890.7 1995294.6 3216865.5 1961614 1374626.4 3437569.6 1167337.9 1368793.2 1656076.6 1644384.7 2745239.4 2873270.3 2761763.6 1926716.8 2136782.7 2842186 2920898.8 2409467 2533827.8 1923039.7 2628814.7 1763625.2 0 0 0 0 968668.6 4457341.1 2928853.3 2077898.8 1445430.3 2186987 1209083.7 2926695.1 3754978.5 1635047.2 4803538 2306367.5 1008200.4 1392042.8 1730218.8 4933564 5483104.8 2003082.6 3550497.6 3486816.2 849566.9 0 1295874.5 3513876.7 3042290.9 2591572.8 1635014 5970447.5 0 0 2357335.3 2985891.9 2052563.3 0 4582532.8 1324761.3 4947028.2 4244373.6 1643774.5 3434749.8 2048202.3 4953686.9 2318667.2 0 0 0 0 0 0 0 2056397.4 0 4448209.9 950366.1 2135697.6 3135934.2 3282339.4 6011246.5 5672805.3 3595438.2 3388771.3 0 0 1450100.5 0 1193126.8 1905396 1876333.2 2484202 0 1098983.2 3808148.8 2041694.3 3599809.8 0 4346217.2 2524624.6 4725129.1 3156880.6 0 3611207.8 1557713.2 0 0 2288788.1 1278850.1 5326048.9 0 0 0 0 1509672.3 0 0 0 0 0 0 2290606.8 0 0 0 3100821.5 0 0 1088244.1 0 5092063.6 0 0 0 0 0 0 0 2546757.4 0 1097386.6 3777339.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650339 0 0 0 2750298.4 1365775.7 2701104.2 0 0 0 5308910.4 0 0 0 4939765.3 0 0 0 0 2632730.7 3143675.8 0 0 0 0 4156121.1 0 0 0 0 205414.7 0 0 0 0 965827.4 3087808.6 0 0 0 0 2101602.8 0 2989063.8 0 0 0 0 0 0 0 0 0 3384165.4 0 0 0 0 0 271.9766_28.1 C18931 Pyridinitril M-H Unique NA 271.9766 28.1 3 271.9847_35.4 0 0 0 0 1956401.2 0 0 0 0 0 0 0 0 1301628.5 0 0 0 1058250.7 0 0 0 2708024.1 1415528.4 0 1190939.8 0 0 0 0 0 0 1273875.3 0 0 2455429.7 1496804.9 747591 2978183.9 0 204498.8 0 0 0 0 4374991.8 1070670.6 0 1534609.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034399.1 0 0 0 0 0 0 0 1493257 0 0 0 0 963382.4 0 0 0 0 0 0 1166674.7 0 0 0 0 0 3688927.2 0 0 1297316.9 0 0 0 0 0 0 0 0 0 0 1524955.2 0 0 0 3843306.1 0 0 0 0 0 0 0 1910002.4 1097602.2 0 1208456.3 569031.7 0 903410.4 0 0 2902821.8 0 0 0 0 0 0 0 0 0 0 1388463.2 1270738.3 1156418.2 1131840.4 0 1925645.9 1062637.6 0 0 4712560.1 0 0 0 0 0 0 1044506.3 0 1426463.3 0 0 0 0 0 4701730.4 0 0 0 952212 989024.1 2545250 1377370.3 1569922.2 1603736.6 0 1021872.1 1062080.5 0 0 4835183.4 766174.7 0 2113024.2 624858.6 1995998.3 1308577.3 1934945.4 1149207 1279901 0 0 0 1287474 1672399.1 0 1956603.4 0 0 0 0 599724.9 0 3075644.1 0 0 0 0 0 0 769863.4 0 0 0 0 0 1948833.7 1994615.6 3915689.1 0 931082 0 0 2761996.6 3383941 0 0 0 0 0 0 0 2888175.4 804509.7 2449569.3 0 2400377.6 0 3488169.3 634485 61848.2 385449.9 862901.7 0 0 2046542.1 585062.6 0 0 0 0 0 1280453.5 271.9847_35.4 - - - - - 271.9847 35.4 4 272.0329_45.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656932.4 0 0 0 0 0 0 0 1004520.3 0 0 861315.4 0 996965.8 0 0 0 0 85931.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178724.6 246128.7 0 0 0 0 0 0 0 0 0 312835.9 0 0 714898.1 639999.4 0 0 0 2268596.7 0 0 0 0 0 600596.3 0 0 0 0 186219.1 504255.2 0 0 436574.8 729370.1 0 0 1440960.3 0 0 0 0 0 0 0 0 0 0 0 220850.3 0 0 0 0 0 0 0 0 322695.4 0 335327 0 183149.8 0 0 0 0 0 0 0 0 0 0 274252.5 0 0 707756.8 0 0 212348.1 257958.6 0 0 0 0 0 1083446.5 0 3042675.5 716426 138533.7 0 1448401.4 0 1287038.4 331269.5 0 343322.3 0 0 0 0 0 0 0 1744681.8 0 24271.4 0 0 279311.9 0 318182.4 2359740 0 1260264.3 0 0 0 222777.8 0 0 0 0 0 0 0 0 690619.2 76415.8 0 0 0 0 0 266589.2 0 0 916113.5 0 0 0 0 0 0 0 0 0 0 416304.3 3494301.2 0 255055.4 0 261747 0 0 622377.4 0 250183.7 0 0 0 0 0 0 0 0 0 0 0 0 253240.7 0 0 194670.1 272450.1 0 0 2850706.4 0 0 0 0 0 0 0 0 272.0329_45.1 C15433;C19458 1-(6-Oxo-6H-dibenzobdpyran-3-yl)-1H-pyrrole-25-dione;7-Methylpyrido34-cpsoralen M-H2O-H;M+Na-2H Multiple NA;NA 272.0329 45.1 4;4 272.0734_25.6 0 2731852.8 3165176.7 1453993.3 2661877 2016529.4 3122045 3228667 4323883 3218380.3 4442006.4 3667142.6 4564006.5 4162094.2 4726415.4 4295196.8 2373861.5 2833624.1 4068487.8 2543127.4 2451494.7 2230844.7 2177444 4124494.9 2121717.2 1590025.2 3660851 3072971.2 3934657.6 3071190.7 2302948.7 3515223.9 4489586.5 3321718.8 4493021.6 3193699.8 4972657.4 3995879.1 2677970.3 1838042.2 3059066.3 3071463.2 3982705.1 3409561.5 2783898.8 3596374.6 3770781.8 3417863 3400419.8 1580294.9 2503013.5 4832134.2 2233845.6 2260489.1 3372659.3 5073117.7 3014270.9 2360326.5 3376254.7 3720836 1585750.2 4449259 3567625 4184977.3 4039276.2 5109772.5 4031736.2 3935312.3 3135840.2 2904020.4 2439171.1 2463407.9 3744309.5 2977691.3 2473942.9 1785305.5 3953908.5 3728444.9 2956689.7 3147460.1 3924886.3 3060019.7 3221691.9 2414002.8 3313167.1 1540543.9 2096688.3 3772051.8 3656022 3516275.2 4533065.3 2706744.7 2876458.6 3120045.6 3780626.5 3262716 2063690.6 2419440 1449801 3687439.2 5286009.7 1769369 2799262.1 2484653.2 3082940.5 3434889.3 2983695.2 3241626.8 3633385.4 4331262.4 2895316.7 4268346.3 3600169.2 3437872.9 3728663.5 3695747.1 2131158.4 3681423.2 2459788 2924938.2 2926911.6 2382440.1 1794159.4 3157284.4 1656783.8 3200500.1 1850608.5 3322409.8 4536221.5 3425474.3 2793894.6 4861436.7 2628482.5 2471969.1 3532907.9 4637100.3 3129945.8 2944447.2 2152825.8 5217578.8 3876403.9 3868272.4 2299669.2 4122871.9 3793936.6 2348691.6 2849180.2 3534224.8 1644892 2822722.4 2683587.6 2508339.2 3693217 2624702.4 5151907.4 2716915.4 3665755.4 3947920.7 2725011.5 2352791.1 3140568.7 3461976.2 3376752 3753813.3 3001859 2825180 3583087 3735228.9 3299267.8 2526480 2805243.3 3202255.3 3319619.5 2489156.2 3189003.3 2674824.9 3512049.5 2796437.7 2965238.2 3880118.8 4035535.8 3055715.8 2916906.5 3679537.3 2786817.5 3057994.6 2860096.8 3189225.1 3453966.9 2548549.5 3293109.6 3141256 3003097 2519371.8 2377381.7 3097886.5 8307729.5 2847799.2 2328422.8 2025019.5 1864927.3 2638268.8 2581365.9 3359583.3 3168892.2 3108181.3 2907102 4223231.8 4871130.4 0 4080425.4 3564741.4 2668599.3 3428346.9 1622123.4 4015616.2 3859581.4 4051625.9 3370683.1 3783977.4 3971698.9 3969706.1 2508490.5 2584139.1 3028074.5 4146913.7 3634503.7 2659544.7 3057852.8 2828346.3 0 3055952.4 2080067.3 2921864.8 0 3878502 3188020.9 5682750.4 3019825.6 2777175.4 2320747.2 3765606.6 4887080.9 1108282.8 2078748.9 2869588.1 3457895 272.0734_25.6 C19271;C19471 6-Nitrochrysene;7-Nitrobenzaanthracene M-H;M-H Multiple NA;NA 272.0734 25.6 3;3 272.1079_18.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96653.1 0 0 0 157833.9 145679.5 0 0 72549.6 0 0 0 0 0 0 0 96059.1 0 0 59163.2 0 0 0 0 0 0 0 0 0 0 0 82083.7 122080.2 0 72151.3 0 102632.3 125507.8 75327.6 565159.8 0 0 57529 0 0 0 0 68099.6 79542 0 71989 73622.4 89325.3 0 66452.4 100606.8 93237.1 0 81770.4 0 0 62285.5 321770.1 83173.8 78277.3 101921.6 71040.7 87232.5 277962.8 0 0 0 0 0 0 0 0 91320.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53980.1 0 0 0 0 0 0 0 306648.3 363908.1 71943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96403.6 14099.7 0 92384.6 27357.8 52180 53043.6 0 0 146053.3 85161.3 361595.9 59448.2 101249.1 130898.6 89766.6 0 111480.9 0 0 135010.5 42218.8 109095.7 50002.6 95592.2 64529.5 240918.5 42909.8 460777 56815.8 258448.3 263441.5 272.1079_18.4 C09445;C09604;C10278;C16705;C18760;C20457 Gigantine;(-)-Pellotine;Pellotine;O-7-Angelylheliotridine;Rivularine;Anhalonine;O-Methylanhalonidine;Prosulfocarb;68-Dimethyl-6789-tetradehydroergoline M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Cl Multiple NA;NA;NA;NA;NA;NA 272.1079 18.4 4;4;4;4;4;4 272.1689_78.2 343760.1 281275.8 275171.1 303004.4 459519.3 749955.2 608218.6 340956.7 730635.7 1983084 812964.3 589892.4 489642.9 294725.4 665870.9 463484.7 433623.4 604549.8 949644.1 683548.1 1135345 1327826.5 556362.4 459196.4 567565.8 331404.5 241085.2 690795.8 1180005.3 866897.5 528033.7 347137.2 597726.7 861378 693661.2 477194.1 717604.1 496600 189888.8 856278.2 364661 733762 814502.4 732859.2 1863710.7 829765.9 531215.3 182346.2 235212.2 270724 272022.7 264435 180359.5 341357.6 727044 653881.8 687401.9 775913.3 692186.6 366779.2 377054 568623.8 520394.7 626134.7 422589.3 805579.9 384582.1 558711.7 705666.5 1921795.3 441519 1124585.1 1066346.7 1164033.7 121852.8 229565.9 885796.2 976128.8 497907.1 642957.9 522314.5 582965.1 441279.6 376681.6 952816.4 348193.1 1075500.3 347197.6 540191 1444075.7 240771.9 586007.6 210957.4 926094.4 373465.5 535271.7 1036372.4 177624.3 171155.5 387687.2 323557.6 0 72129.4 477167.3 1088275.2 803252.4 906049.8 443661.7 1198657.5 1025529.6 841599.8 197223.5 1109812.1 241996.6 1093616.8 973973 814637 444909.2 515771.9 722708.9 196704.8 879788.6 511253.7 102038.5 1042046.1 1081554.2 483201.3 344359.5 677498.6 742663.3 233648.2 1191008.4 593972.4 279952.6 265592.2 1016972.6 584170.7 0 631823.8 1191645.3 435754.7 1321377.8 209821.4 243845.4 652957.3 928480.2 109320.9 367966.2 95789.6 296437.4 310266.4 234565.8 374384.4 236530.7 1745572.4 344586.5 532901.5 357221.6 323656.1 608243.1 552852.3 534758.2 483529.3 881319.6 894998.7 1899730.3 948653.4 929404.1 522757.1 512060.5 674242.3 646406.4 306063.4 118860.7 192934.4 459419.1 586470.1 531610.7 1267810.7 547806.5 642118.6 1001804.2 788034.7 543176.8 665208.6 487220.2 1211128.8 590816 1058349.5 363685.1 374033.4 409588.5 537562.5 789585.6 1098517.8 493534.4 0 328958 259070.7 132328.7 48785.3 317335.8 878747 553771.8 591718.1 1009106.5 826616.9 557038.9 817021.8 678678 456783 452730.3 1172264.9 371057.2 900654 1134186.9 1195544.3 1205372.2 459819.8 734495.1 871174.2 880993 60778.9 398121.8 499794.5 566305.8 976293.9 738885 492750.8 149180.7 1337419 306501.6 727320.6 529498.4 0 1329045.4 607252.6 656125.5 1009649.3 544982.9 73255 641355 592156.4 9869 19354.6 363208.7 273157.8 272.1689_78.2 - - - - - 272.1689 78.2 4 272.1948_202.9 1994734.1 1142716 1410195.9 1372444.5 2303922.7 2072155.3 1116398.7 1130102.7 1820029.7 7319579.2 3409534.9 1191594.6 2114269.2 997207.5 1856320.3 1950996.2 1607022 3603854 3089862.9 6246895.8 10832295.3 3178280 1164234.1 1245818.1 3722329.2 1595055.9 1548813.8 2393016.8 3658168.3 4836754.7 2190346.4 1667355.7 5951662.6 2714009.6 1441629 2648420.2 3855433.2 3293515 737212.9 3573519.9 1108425 2260487.8 7001949.3 3521431.7 3661709.9 1177691.9 3529218 1682101.1 1535847.6 1543725.7 1240148.4 1181893.4 2014123.1 1887824.5 2304687.3 1842263.3 5689771.8 5163322 1367197.8 3026264.9 4034249.4 4324298.4 1358648.4 1804601.3 3108121.2 5514624.4 637765.7 1209926 3597047.7 4646385 4542430.8 7993144.7 1732748.6 5287114.5 1759064.4 1700083.6 555123 960816.3 3119595.3 5240642 1689533.7 2484351.5 2832211.8 1407603.8 940644.1 592710.8 2123022.6 493293.8 3127012.5 2220688.8 972298.5 1366292.4 3014159.3 1714485.7 2719481.8 2440992.8 9184521.8 1535018 1503483.9 1075312.2 821653.8 1539736.1 1490702.4 900848.4 7682145.6 1441067.1 3252886.4 3295384.8 6594969.8 5683441.9 818023.2 1576986.6 3595403.8 857886.3 5964061.7 1181559.5 6539718.7 1122877 3004887.1 2543123.5 486877.3 3711437.9 3767130.2 1484919.8 4849301.5 4707042.1 2217150.5 2075820.8 1401538.3 1517915.6 567332.9 7043758.3 4541944.4 3014599.9 2301013.1 1184807 1500167.7 0 2107354.1 3891271.1 1364011.6 3772959.7 324518.7 545343.8 3477554.8 3175382.3 1956873.1 1846712.9 1050404.4 1068124 1584531 1372584.7 693062.6 532292.6 3504832.7 1328784.3 3263745.8 1611965.8 1902637.7 7405086 1534098.5 1166839.6 2206575.2 5738463.1 3059071.7 5676867.5 5101939.8 5881593 3286691.5 2269223.8 2467106.7 1431547.6 842606.9 1672024.3 1663907.3 374415 6958133.7 2152261.4 4955464.2 2606521.7 6616399.9 822267.3 2103962 2947385.9 3901972.5 2415727.5 1564121.5 1563291.5 478172.9 4442640.3 216832.2 1312734.4 3276267.3 4853765 5220750.4 890319.4 2436950.4 2285343.2 1006121.6 967470 1483073.2 1429857 4055825.4 4496771.2 1264679.5 2136826.5 3460215.8 1109390.6 913174.2 4318206.3 2335874.4 3299508.5 3287498.6 2305874.9 2876786.1 1374917.9 8821411.9 1494353.9 2256063.6 3292837 5437536.9 3344065.4 1332529 1444890.8 5000741.2 3096229.8 1447718.3 942632.3 5718892.3 496986.1 4021629.2 1591558.9 2447466.7 4171824.8 0 3029257.6 8975.7 2377878.6 4536249.5 4017823.6 298793.7 7671220.7 1060577.6 1407721 1351249.5 798419.1 1623716.3 272.1948_202.9 C05803;C13425 2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid M-2H;M-2H Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N 272.1948 202.9 4;4 272.2312_180.6 4127514 5746973.3 6415629.9 6270466.8 4372001.6 3987741.9 3786590.5 4068080.9 4491531.4 9191648.4 6842660.4 3661524.6 4767626.1 2946676.3 4221076.8 4450509 5384596.7 5985719.2 7625340.5 7313058.8 10349838.3 6222377.6 3529765.1 4705616.7 5879307.4 6603747.9 6507125.9 7896694.4 5454798.1 6624381.7 6002208 4335871 7451236.2 5372876.9 3420375.1 4971344.3 6018790.9 5332957.4 3548108.3 6073501.5 1984493.3 3768280 8063720 5075636 7049268.3 3773614.3 5424458.7 4236452.4 6216357.6 6366203 5881408.7 6344781.5 8202578.8 8272171.8 5603059.7 3638625.8 5896603.6 7212904 3669547.3 4903953.1 5963785.4 6903770.1 3420299.3 4183592.7 5686669.1 7284339.9 3252389.5 3773524.6 5431052.3 6649374.1 7894066.3 9769101.3 4442805.8 4664084.8 7045675.3 7219014.5 3796382.3 4098285.3 5923402.6 6913099 5378718.3 4634330.9 6764119 3502553.2 3953028.5 2835432.3 5157998 3085573.1 5508631.7 4524202.5 4011639.9 4760603.8 4753237.8 3685996.1 4830738.9 5985253.3 8256329.4 6758962.8 6862522 5638963.1 5065060.5 6196184.3 6328420.5 4342056.4 6866109 4257031.9 6367382.3 4676889 6887725.5 7153244.4 4905701.2 4688207.9 5703347 4723164.9 7606066.2 4360812.6 7241144.1 4939985.8 5650459.2 4640955.3 3073694.2 6305644.2 6131585.5 6350658.9 5755950.8 6295048.9 4711100.4 5100177.8 5060660.1 4673896.4 4297159.1 8800356.7 6810721.8 6094399.2 4665057.2 5308889 5273971.8 2342963.2 4674815.3 5914840.1 4054928.9 6238625.7 3756241.9 3820320.9 4798849.2 7188359.5 10174427.3 10342215.7 7583040.7 6053585.5 7473944.6 6823598.6 3215367.7 4861195.1 4752302 3613081.8 4829399.4 3849579.3 4120037.8 6753351.7 3809175.3 3772444.2 4455262.7 6734646.9 7308747.2 6130596.5 5651192.7 5002015.5 7213440.7 4965336.8 5510250.4 3452245.1 3593154 7057161.2 6912380.8 5877271 8094467.4 4079906.2 6910921.9 5031246.2 7997979.9 4748030.8 3243211.9 5690099.4 6668955 4305859.1 5426533 3311178.1 4895844.4 6547431.6 2840076.8 3555842.6 5047158 8231602.7 7437143.7 4650360.8 10270106.8 6960599.8 5463099.5 5762055.1 6832252.4 7264927.3 5750799.4 4940961.6 3742191.4 5104732.9 5412632.9 3019124.3 4779929.2 4451531.2 4327467 5646742.1 4920497.4 4934244.4 3721703.9 3763600.9 10190085.8 4699688.9 3965488.8 4881173.2 7297114.7 5167827.6 7288361.4 6767743.7 4765919.9 7358602.8 6265329.7 3129025.4 5453489.7 5644371.3 6614453.9 7478753.4 5461943.8 4280758.6 2484672.9 5278058.6 2480602 6640677.3 6038651.3 5848503.3 3776706.2 9064162.7 5143288.4 7486817.2 7943372.8 5444330.2 5935208.6 272.2312_180.6 C18218 16-Hydroxypalmitate;16-Hydroxypalmitic acid M_[-0] Unique NA 272.2312 180.6 2 272.7952_25.8 39803570 19633080.6 26616251.2 25568297.3 41831228.4 49120232.4 53232700.4 43587655.5 49223119.6 49109856.2 52678258.8 49395348.8 49097617.5 50024048 47850542.1 48624560.8 39554474.6 43137558.4 48604581.8 49115577.9 50223408.2 49251930.7 46393538.3 53231117.3 45477560.3 27427125.5 26502486 41669695.8 49082184.5 45089464.1 55037945.6 44828775 46684145.6 46432642.9 55184659.6 48864026.9 46822435.1 51539770.2 46655798.9 51767728.9 50315694.7 46317412.5 46773145.5 45048973.3 46459907.5 53900319.7 44317213.6 48576644.4 28010478.8 26691621.6 18724355.6 20699907.6 28017166.8 23783810.3 50353620.5 52842042.5 49381782 48872543.7 46281665.5 47326769 47856280.3 48504296.9 46827255.9 54253290.4 51633592.1 52229669.6 51645300.4 49983967.9 47654995 48476684.7 43327107.6 45447966.1 51217496.2 50803482 26607603.1 28079418.9 48186686 56290266.6 48570592.5 47022193.6 50955228 53970475.7 49018574.8 52835801.5 51043198.7 42813707.1 51129863.3 44560189.4 44886195.1 40803522.4 46258978.7 48846152.7 38392533.3 47845790 48740141.8 44614583.1 37288433.7 24888253.2 27054477.6 22094269.3 27608349.6 26773722.1 27676411.5 46329953.8 53501562.1 46581901.9 46723802.6 45726519.9 50220356.6 43107488.8 51070998.8 47223631.7 53460999.5 46271604.5 49831810.2 48198527.3 55647234.2 48933494.2 44930054 42216883.4 46670786.9 55494498 47048005.8 31311726.5 47351520 47664930.8 49999797.7 51028290.9 47225383.4 46010728.3 48719888.8 44319717.6 51229938.5 48055062.4 42100533.3 45938522.4 47343589.2 25986948.9 52771922.6 48782700.8 46513236.3 46317455 44911574.9 42189418 50925844.4 55684707 45206554.2 35814368.4 31461037.9 21086509.6 28715652.6 21086799.5 46583235.1 48100248.6 42328222.7 44157091 52726891.1 43571882.6 40293067.2 46922819.3 41102417.9 46283651.9 46892007.3 55334450.2 59057541.4 60506718.4 47279549.6 47677841.5 51572851.2 48125617.8 49454461.8 52173076.4 47465700.8 37463612.4 21809343.9 48733189.5 46540790.4 48813162.2 47629048.3 51304471 48868567.4 38709464 43063294.7 49188991.2 40189550.1 47684266.2 52616233.5 46950234.4 47961076.9 43278697.7 46443559 44872494.5 45054716.3 46387427.3 45519981 49145077.4 37901729.2 21752895.5 21647856.9 20545709.9 23805927.4 23644680.3 44619942.7 47663961.9 45921863.3 49195285.3 47380442.4 49173915.8 44218655.5 45092341.6 50430707.7 45750690.4 42808536.7 49640722.2 44210597.1 48800874.9 43213280.4 47911144.3 43849591.6 52192141.1 48623003 45888570.9 26680087.2 22530848.4 48762095 46123223.1 49811615.2 45185753.6 44716664.4 50012261.5 52750948.8 44597283.9 51440018.6 49036028.4 31203945.7 47267329.6 51344868.9 51069292.6 49052939.8 50752349.8 54343664.5 54302992.6 57840228.1 31473121.8 28912842.6 28867798.6 52392508.4 272.7952_25.8 - - - - - 272.7952 25.8 4 272.8246_40.1 0 0 0 287600.8 0 30445192.4 21264920.3 14419342.2 0 0 23238399.6 52350853.8 0 24128119.3 0 0 26541729.3 40567090.6 0 47244968.4 23466107.3 0 0 49015557 14578153.6 0 0 14568669.5 46568385.3 0 0 23505809 14774904.1 0 37634095.5 0 29769364.6 25382931.3 24132935.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23388393.8 0 22453844.1 0 20524881 0 31296841.4 30616946.5 0 48027599 0 20616332.8 0 0 23298491.7 57856744.5 29999476.1 0 29523142.3 0 0 9708508.6 0 0 0 0 47385164.7 0 0 0 0 0 0 0 0 27943268.9 23643974.7 0 0 32306900.3 0 0 0 38618229.9 0 0 18642881.7 0 5717803.6 12233350.4 0 0 0 0 43609197 55095470.4 39114577.2 0 0 16001529.4 0 14575126.8 0 0 0 21003172.9 0 0 29044570.4 0 9117930 22643809 0 47743054.3 0 0 0 0 0 46144586.2 0 0 18921254.2 0 20054927.6 0 0 0 0 0 0 0 0 0 35184642 0 0 19739275 0 0 0 38465098.3 0 0 0 26034371.8 30321217.6 0 0 0 0 0 0 0 0 0 0 0 0 0 29537362.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38854612.3 19171063.9 0 26141341.6 9083986.1 8087409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51344284.8 0 0 0 0 0 0 0 0 0 0 0 8122134.7 0 0 0 272.8246_40.1 - - - - - 272.8246 40.1 4 272.833_35.8 11004059 0 0 0 7407213.3 6530682.9 7012632.6 5539866 6210125.8 5396378.8 7049468.7 5020087.1 6243930.1 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756909.2 1961043.5 924170.3 1340404.2 956965.5 958652.4 805358.4 1418070.1 1053506.4 890706.4 1368098.8 826248.2 762525.4 705276.3 866257.3 882488 1015947.2 732980.7 817163.5 883412.5 1044429 1606045 645526 522577 1753659.7 2495834 2002022.7 720764.7 769624.6 728179.7 845897.6 695756.8 699778.1 957935.9 987000.8 746780 1896256.4 745761.7 1110246.5 766582.4 709501.3 639494.1 828367.3 824778.9 883545.8 1292126.4 2055187 1682632.7 1377487.8 627514.4 773212.6 820881.2 1098852.7 601106.2 1165859.3 847989.9 861633.5 1372567.5 860882.2 810803.5 813483.5 913742.1 1041484.8 957927.4 896429.4 893383.5 1000883 907568.3 1605424.9 1450249.4 1364917.8 757926.6 894230 691888.1 1382073.1 700995 869612.2 1244374.3 834814.4 860911.8 846620.3 846742 1310704.8 816291.7 812117.4 848811.9 972004.2 1148765.2 858890.7 1005361.9 891552.4 886817.4 904708.5 926809.4 1038684.9 1146139.9 820693.3 901796 2481155 872088 849613.1 876188.4 925419.8 935730.8 960170.8 1181457.7 882573 901334.6 1001604.6 807102.1 900207.6 1184443 869182.2 935205.6 907598.2 920904.6 1018330.5 824887.4 2285776.6 2350086.5 624400.8 632245.4 829885.3 1669978.6 707043.5 936789 710204.8 1047975.7 739061.1 1133306.2 852905 993245.9 995562.6 940495.5 912363.7 932193.4 1565686.8 810702 895600.7 1580809.1 1317482.6 883633.2 1094859.1 724423.2 1059423.5 1072392.8 1336114.9 1017610.3 998178.6 823462.3 952830.7 947522.1 1619273.5 950252.5 1210652.1 1583766.4 885385.7 1606264.8 840409.5 1028618.1 945060.7 721840.9 1560297.6 874022.6 936246.2 2106212.9 694547.9 1003840 521687 1042324.2 611743.8 845319.1 875818.3 1118550.7 885502.6 1448468.5 1177721.7 945666.5 886538 687177.7 788562.3 786596.3 962650.4 712643.7 836646.5 815006.3 779427.9 748940.3 1024901.9 770777.5 819172.7 821199.3 886536.8 843619.9 1378915.5 857356.1 1022505.6 868166.8 1274540.9 1142159.2 907014.3 888092.4 867795 1442202.2 1162499.7 1083387.1 3396032.3 967504.1 801488.9 1145603.1 995161.5 1720951.3 1264675.9 1730492.5 750311 656356.6 1186388.4 903880 897586.1 272.9582_33.8 C20440 alpha-D-Ribose 12-cyclic phosphate 5-phosphate;5-Phospho-alpha-D-ribose 12-cyclic phosphate M-H2O-H Unique NA 272.9582 33.8 4 272.9914_23.9 12315558.3 5976170.2 10859840.7 13135691.8 17127235.3 13196562.8 24263932.2 19070415 13114239.8 11308512.5 24598115.7 21854612.7 18139793.2 17522917.6 23314187.8 21677101.9 14890595.3 14292051 12805973.2 16591436.9 15354792.9 21368172.2 25389824.3 22228922.7 14926584 11820779.8 12145109.7 20188843.3 14717298.3 15598800.1 15320720.7 16289415.1 12433472.4 19007953.9 21863676.1 20868589.6 14141811 15242579.1 24718816.4 15573360.9 11714253.5 13375027.4 14211167.7 17414780.7 19796524.3 22116454.7 11834840.5 11155623.2 13188222.8 12187219.2 3271987.6 5054958.9 11935475.9 10447428 13554566.8 15617350.8 17738719.5 13332546.3 23039021.8 21302069.3 15128481.4 22623747.8 21661755.6 22187923.6 22439854.1 16618231.3 14984828.3 26369768.2 16266722.6 15638842.6 13014476.8 15792327.3 13293003 13948962.2 10440469.8 11028302.7 18330959.9 24486660.7 15241307 14891128.6 16079689.9 25187980.3 14717243.3 20530055.5 23094842.1 18355112.8 13930657.7 21776852.8 14019285.3 17640242.1 23327692.1 14148593.8 12335763 18156527 14492305.9 17874097.1 11586750.2 11155094.3 10982576.1 3837432.2 5928445.7 11359077.7 10761131.5 22653678.7 13855640.6 22874580.1 15612867.6 13669593.5 13918024.5 14686621 21597416.7 20744061.2 16684188.5 20494334.9 15888641.9 16050125.7 15231616.5 24355057.8 18606424 14876126.7 19455798.4 16747132.9 13757342.4 12636383.3 14364491.2 12207099 15244850.4 18959829 22898638.2 16012761.8 20583459.5 12511177.2 16660781 13049786.6 14007350.8 22715948.1 22337241.8 8401933.3 18150483.3 17181524.3 21274550.4 11825742.7 21031973.4 18653330.4 16121180 25681175.4 13870969.1 16613976.5 6616329.2 4389116.2 11590610.2 7600317.9 18000934 17899248 26158306.8 20414457.4 13304628.4 18382657.8 13338569.1 12968101.6 14126047.6 13249804.9 19837471.7 16677928.5 17912177.5 12220530.4 13939628 15599799.3 19911621.2 22797522 21600932.5 17683697.2 19940057.2 13812531.1 9535046.9 18579472.3 14121707.6 20876558.8 15806017.1 16846955.5 15147292.6 15846477.5 16194101.8 15294283.3 18307158.9 13920302.3 29867059.2 14950431.7 27130950.6 13798475.4 16966975.6 17937348.3 14569932.7 10646809.3 17056252.8 23731119.2 15602661 9394469.2 6920663.1 4549664.7 8948956.6 9550184.7 16855141.8 21906144 22427672.3 21851168 24684262.2 21331479.2 24235232.4 14311774 15172385.8 19956981.3 12633184.6 20540155.6 14676581.9 21281973.5 14799889.5 21247755.7 10937942.3 16585236.2 15678873.9 16638993.5 9928567.2 10040244.9 17141160.6 17929798.7 23158537.9 21375630.8 23065305 16211940.1 15956727.4 13936471.2 16881209.1 16793771.6 7375766.1 14672961.4 15985889.7 23382425.9 15846861.1 16056106.8 21352221.4 15632718.7 19387093 11763674.4 11849308.3 6538079.8 11886862.2 272.9914_23.9 C03126 L-Iduronate 2-sulfate M-H Unique NA 272.9914 23.9 3 273.0723_47.7 0 15419276.9 14453866.1 14737599 0 0 0 0 155249.7 0 0 0 0 0 0 0 0 0 270322 0 150553.2 0 0 0 0 20865627.1 19974835.3 0 0 0 0 0 0 176729.5 0 89589.2 0 0 0 0 0 0 0 0 0 0 0 0 8485471.7 9521456.2 24608548.9 24165914.4 28145748 25831627.3 0 0 0 0 97067.6 0 0 0 0 79139 0 142022.3 0 25626.4 113318.1 110508 0 0 0 0 22019086.9 25227663.2 0 0 0 0 93217.7 0 0 0 0 0 0 16690.2 0 20578.6 0 0 1084136.3 0 0 0 0 14827392.9 15162847.2 21587349.3 31025308.5 20974125.1 21373077.9 1380561 0 1386027.5 0 0 0 1352164.4 0 0 0 0 1439065.2 0 0 0 0 0 0 1401237.1 1375889.1 19287678.5 1369412.8 0 0 0 1577460 1337685.5 0 0 0 0 0 1519730.4 0 0 1400684.2 2337202 1359438.2 0 0 1343677.2 0 1370417.5 18199691 22178332.5 31392878.4 17415521.3 16378557.1 3696302.7 0 1089472.7 1670948.9 0 0 0 1102172.5 0 0 0 0 0 1246369.8 0 0 0 0 0 1153598.4 0 0 23789762.9 5905667 0 0 0 0 0 0 0 0 0 0 0 1181426.2 0 0 0 0 0 0 0 1114457 0 12746135.4 11781801.4 28591731.6 22479661.3 15887242.5 14752069.9 0 0 0 0 0 0 0 20883357.4 0 0 0 0 0 0 0 0 0 0 0 0 20922979.1 25021259.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23949660.6 0 0 0 0 7963266.9 7353049.7 9497932.9 0 273.0723_47.7 C01418;C18541;C19998;C20207 Cycasin;Trinexapac-ethyl;Anatoxin a(s);Anatoxin-A(S);Phosphoric acid mono(5S)-2-amino-5-(dimethylamino)methyl-45-dihydro-1H-imidazol-1-yl monomethyl ester;Grandinol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N;NA;NA;NA 273.0723 47.7 4;4;4;4 273.0921_24.1 6409014 4399843.1 2968339.8 3456652.7 2538024.6 0 4124506.4 5558400.9 0 0 1896464.3 0 5765654.7 2233067.7 0 5352299.3 4736441.5 0 0 0 0 0 4178858.3 0 0 2208840.2 2197282.3 0 0 2011353.6 4439894.4 5621782.5 0 0 0 0 0 0 3554990.4 0 4085337.5 0 0 6950978.5 0 0 7229944.1 4744327.4 3392658.3 4149686.5 5418900.3 3345680.8 4011694 2194342.3 0 0 0 0 5666880.7 6375295.2 0 0 0 1887322.9 0 3024799 5536538.8 4470200.6 3805195.2 4686863.8 0 0 0 0 3705321.4 4025405.1 8620966.9 3818487.8 4757569.9 0 0 4994168.7 0 5960018.6 0 2163241.4 0 1803685.3 4023919.8 0 4038804.9 0 5353810.3 0 6373218.9 4991537.6 0 2805978.5 3513031 3624484.8 3357431.2 3429110 3040660.1 0 1273919.6 4824979.7 0 0 0 0 3382580.3 0 0 0 0 0 0 0 0 0 4414271.5 0 0 4326489.8 0 0 0 0 0 5237725.5 6217683.5 0 0 0 0 0 0 1861688 2806790.1 4369020.5 6334437 0 6730565.2 5076261.7 7444424.7 3279131.6 3656686.7 4351411.9 4992894.5 4507045 2991436.5 2419041.6 4580098.3 0 3538166.2 0 0 0 8894852.9 0 0 2574159.8 0 0 0 0 0 0 0 3269400.5 3116202.3 5600003.1 0 3896432.5 3206034.7 0 0 4882471.3 0 0 0 0 0 0 5008029.2 0 3900646.9 0 0 0 0 5841769.5 2488698.1 0 0 0 4376735.2 3777395.6 5071689.1 2497580.2 3162103.6 4899615.4 0 5137992.4 0 0 0 3728807.6 4403784.2 3404194.9 8828649.2 0 0 3323403.2 3573580.6 3288520.3 0 0 0 0 0 0 2677822 3605593 4627467.7 0 0 5187385.6 0 4376621.4 0 3583857 0 0 0 3210641 7102416.9 0 4189067.6 0 0 0 4034125.5 0 2755063.7 3677645.3 8059305.7 273.0921_24.1 C06952;C10628;C14897;C16806;C19037 Cimetidine;cis-Hinokiresinol;p-(34-Dihydro-6-methoxy-2-naphthyl)phenol;Coumatetralyl;Chloromebuform M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Cl Multiple InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N;NA;NA;NA;NA 273.0921 24.1 4;4;4;4;4 273.1101_89.9 5295485.9 0 3584102.5 3667887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699116.7 0 0 0 0 0 0 4008180.8 3857349.5 1865698.1 0 1382784.1 0 0 0 0 0 1634809 0 0 0 0 0 0 0 0 0 0 0 0 4266382.7 4200095.4 0 0 3602997.9 2665627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2728781.4 3663639.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522737.4 2223693.8 0 0 1522513.8 3164869 0 0 1060932.3 0 0 0 0 0 0 0 0 1145599 1028846.1 0 0 0 0 0 0 0 3149143.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4106865.4 4235314.8 0 0 3276329 2509871.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2816578.3 2584311.9 0 0 0 0 0 0 0 0 0 0 0 3235388.9 0 0 0 0 0 0 0 3246952.4 0 4174015.4 4123647.8 0 0 0 0 0 0 0 0 0 0 0 39603342.4 0 0 0 0 5552665.6 0 0 0 0 0 0 0 0 0 0 0 0 2876905 0 0 0 0 0 0 0 0 0 0 46161741.4 0 0 0 0 0 0 0 0 273.1101_89.9 C11079 Pirimicarb M+Cl Unique NA 273.1101 89.9 4 273.1245_224.8 555472.6 337757.3 0 481791.8 504592.8 383912.7 219774.6 295488.6 477913.5 1531111.9 986575.7 390689.9 808653.2 454551.7 471629.3 0 407420.8 671550.9 1154814.9 1939829 0 0 145961.4 276542.7 711956.8 364649.8 481394.7 845728.9 730780.9 727057.4 317495.6 433602.1 1062654.5 523341.9 448781.8 511548.1 538163.4 720131 141425.7 922782.4 0 460965.8 1087597.5 549897.6 968579.6 238669.8 386315.4 514266.4 0 381251.5 266483.3 223541.3 483569.5 0 0 674689.1 0 1155441.9 299442.3 215328.8 0 0 0 238849.6 987386.5 673051.6 0 0 766999.5 1176039.5 0 912444.4 0 0 611941.3 561848.4 0 0 599791.3 0 0 0 0 0 0 0 435864.5 0 459893.2 470533.3 0 456182.9 0 0 0 393897.8 1507892.5 279497.9 371260.3 161443.2 0 0 401870.6 32224.8 0 0 865566.1 0 0 0 269021.8 0 0 271152.8 1001788.6 0 0 445369.3 0 0 0 923482 472120.2 392210.9 0 0 0 0 0 393075.8 0 0 919511.5 0 0 0 0 0 542302.8 0 0 708361 0 0 0 0 397885.7 905728.5 0 0 242891 0 0 0 687460 0 0 0 0 596106.9 0 0 0 1206850.8 363738 421143.8 0 1207196 320348.5 0 0 0 0 144353.1 0 0 1451260.2 0 858372.4 0 492644.1 0 0 348352.4 673357.1 0 178760.6 0 0 898936.9 0 568403.1 0 0 550589.3 0 456084 359505.1 0 0 0 0 0 757689.3 195789.3 0 665889.5 163781.6 721451.8 0 0 730615.5 0 218452.5 480151.5 0 698304.9 0 486694.7 0 0 0 0 327370.6 747612.3 0 0 0 0 0 0 0 1023768.8 580978.7 0 378473.7 0 0 0 1417793.8 0 868471.1 0 0 0 0 64860.7 273.1245_224.8 C09296 Archangelolide M-2H Unique NA 273.1245 224.8 4 273.1858_185.2 185429.3 420775.9 0 361849 368661.7 610964.5 235192.7 1050154.8 0 1104827.2 436638.1 315109.6 489236.5 178437.9 426062.2 0 389540.8 546187.3 459211.6 743470.4 445302.9 569775.7 118558.2 0 491534.2 0 332880.8 231851.7 561268.7 421811.4 469627.7 1096232.7 606852.4 197269.8 427998.5 266647.9 613380.6 636320.9 251211.3 652748.7 153513.4 481108.7 987027 415708.2 391881.9 433512.6 0 433607.3 0 0 915255.5 554834.4 0 0 866824.3 0 0 0 0 0 542299.5 0 0 468136.4 354387.7 923386.8 667012.6 0 476227.3 483875.2 0 979745.9 0 0 201783.4 491319.6 131940 0 0 596339.5 0 0 528800.5 410987.1 0 269216.6 232660.6 0 0 234996.1 0 0 198372.5 0 0 285181.6 853031.2 528406.3 399199.1 378344.8 419515.2 232853.4 186553.8 354661.8 659637.8 0 723538.5 340288 526982.1 0 241516.4 0 0 162726.7 581432.2 609039 929533 401098.7 0 0 0 1068952.2 327413.2 286092.7 520073 0 0 461002 0 762809.3 0 0 818151.6 631555.8 0 273606.2 458408 0 192136.7 0 0 471798.2 0 278874.2 804874.1 0 0 299919.3 0 0 187105.9 0 490406.2 311611.4 752061 332325.6 0 0 348397.7 671104.7 439551.1 0 0 387660.6 779420.3 639268.5 443614.5 0 206676.7 0 0 356633.1 291362.2 267220.8 0 268587.6 496238.8 0 1016364.9 0 475975.1 202418.9 0 409708.6 689890.9 598204.9 1217796 0 217803.2 486801 0 327524.2 0 0 644699.1 482608.7 0 450925.9 0 429186.6 429065.2 391119.3 0 0 357153.4 0 344189.3 308490.4 0 0 0 471120 1027915.2 0 340170.4 0 1186371.6 214793.6 795460.9 519240.8 0 0 0 513928.7 0 374499.4 0 200923.2 0 0 616048.8 0 862537.2 0 0 0 227509 0 524873.4 506261.4 331890.7 0 492201.8 0 0 385404.3 220390.1 273.1858_185.2 C07254;C10903;C15257;C18524 Nandrolone;Cinmethylin;17beta-Hydroxyestr-5(10)-en-3-one;Prenortestosterone;Empenthrin M-H;M-H;M-H;M-H Multiple InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N;NA;NA;NA 273.1858 185.2 3;3;3;3 273.2071_225.9 81802466.6 54406073.7 69857111.5 68244450.2 74669927.1 64760316.9 33090517.1 49671585.2 79173936.1 268465980.3 137311585.2 65821980 78886058 50206338.7 61615977.3 66070924.9 70064691.4 102657086.4 152013160.3 173065160.6 257174730.3 99764538.1 32671286.9 52138266.7 117234432.9 77843856.5 75491599.9 125931676.2 112629616.2 125164512.5 91897309.7 73084638.2 165136581.4 96891821.4 53986654.7 85365854.2 96711852.4 105469829 34238963.3 127184839.9 21845655.6 95473212.9 164507393.1 96071771.1 124882681.4 44691615.9 97256169.3 57850221.9 67328860.9 65656862.6 47107199.4 41679963.1 89181694.6 84437395.2 109536473.9 103952323.4 187748818.2 148100789 47181352.5 113065510.4 150458818.2 180983703.7 84964483.3 95762833.1 156234695.4 108540852.6 24840820.1 29912678.5 124304558.7 137386561.2 184637637.3 140671101 48413236.5 87756398.1 76522584.1 78741610.7 15513760.8 39580518.6 117692122.2 153286959.8 83716337.5 67472042.7 137917270.5 50608656.8 46452601.1 13969026.3 68468069.7 37804662.1 96074202.5 64473985.6 46728672.4 72821092 85840909.6 38211441.2 91159129.5 95688509.7 209997315 68746865.8 68265981.7 35303228.7 42701241 74221508.2 72213616 34979491.4 172318763.1 52472553 116554617.9 99543361 169761445 153274815.7 44842369.3 76696847.1 121509915 65001649.3 167846360.9 50706205.1 168973679.4 70941945.5 131664336.3 105967534.1 21728295.4 129845002.1 100477888.8 76686271.7 129941768.3 184664144.3 65576805.6 60072875.6 65027003.6 67655032.6 36349622.3 220899869.7 134462830.7 122413120.3 86928455.3 58351483.3 69679817.7 23715693.9 95663871 111977685.1 41065000.3 120311347.3 32394789.8 20137965.3 77155533.6 129830912.7 93258201.8 92791878.2 48089962.8 40701193.9 76779676.7 67425208.5 39141850.6 31352929.5 97806290.3 58183105.7 94433428.4 73587027.5 68641626.5 156725214.3 69435118.6 53566550.7 73180175.2 166841246.5 108057572.2 124951637.9 126763814.2 160318175.8 101664188 71877801.3 85772064.7 24190660.1 47513159.5 78664563 81361205.2 25390314 191096562.2 59116011.6 180592377.5 106004154 136219123.6 36255757.9 68893680.6 115282387.6 156533876.4 102955236 74046843.8 42889192.8 31160794.8 158210786.7 16551799.8 75486525.4 109979962 173460305.9 199094026.7 53952135.5 113400374.1 73862499 37534537.9 40549010.9 67547641.9 69092814.4 159919151.4 145525904 46254705.2 80692017.8 125875800.1 53762161.6 27688175.2 87796459.9 96227649.8 149928589.6 121658087.4 57576685.4 99392106 53793508.8 226378228.6 59238332.5 102268522.7 86988438.5 124271001.8 103811809.4 66531127 65559345.8 155092609.2 100217667 55112205.6 44982916.7 185948681.7 80388700.6 132469864 151143973.2 89894157.7 159445105.9 26623034.5 89101950.6 10179488.7 102283260 92105834 118187369.9 14957885.1 155762567.2 41100675.3 66410447.6 64216864.9 32025802.2 50628826.3 273.2071_225.9 C13854 1-Dodecanoyl-sn-glycerol M-H Unique NA 273.2071 225.9 2 273.2897_224.5 606017 344442.1 425367.7 451138.3 0 401135.7 149645.4 315555.2 459259.9 2012984.1 1019642.5 425170.2 0 296478.9 338795.2 458405.8 0 704719.9 1124913.6 1194931.2 1649552.6 0 391436.7 303665 0 441997.2 0 799337.7 718762.3 668335.3 593558.6 405804 1067111.9 0 458219.6 521807 584133.1 0 157660.2 880695.8 466389.6 0 1112616.7 608507.8 796051.5 255634.5 543647.5 351605.5 419932.1 317462.8 276367.5 171458.5 583618 470749.6 638840.3 709394.2 1123498.1 1052576.2 231750.3 708808.5 1032795.8 1221108.3 531878.2 516009.7 994594.2 709063.3 24759.9 126756.4 0 922787.7 0 861589.6 230142.9 418669.9 468880.8 474566.7 1287986.6 153054.2 691355.2 928025.6 444305.6 341745.1 726170.9 206519.7 233112.7 1426741.1 387775 110259.5 566763.5 357558.2 715956.5 346176.5 518970.6 1345661.9 530214.1 511368.3 1287733.1 360340 367291.3 168346.1 250388.2 417744.5 396585.7 0 980171.7 245274.1 691486.1 555818.3 1018899.1 893282.6 211188.5 375311.8 663910.5 326624.9 1053286.9 203232 943309.6 302152.8 780068.6 608166.5 0 688889.6 518242.2 361441.9 624755.5 0 0 2362272.9 298206.6 325426.2 0 1121132.2 699464 638339.3 424074.4 227268.7 306312.2 0 481149.7 513965.4 694873.7 672026.1 0 0 424768.2 744896.2 531701.2 457801.5 0 1069922.1 371285.3 330548 1458572.7 1023347 603256 264763.9 418200.1 389358.6 366136.6 707469.3 316315.5 272096.7 343373.5 731216.1 592525.1 785992.7 531743.2 692622.2 421338 324107.3 376392.5 0 539509.9 365019.2 285410.9 0 820000.3 2009727.9 702882.9 490954.2 617360.2 0 311369.6 416122.4 717897.2 483572.4 322702.9 0 0 692481.8 0 350460.3 419657.5 707256.5 778711 237837.1 517801 1883319.1 505953 426815.2 277858.8 364377.8 579029.7 464918.2 632541.1 296392.5 609400.2 142442.5 511955.4 0 405606.8 701927.4 628864 0 357199 669377.8 1029905.7 0 475137.9 303007.3 505779.5 611176.2 1183209.9 353129.2 765473.2 431963.8 734212.6 2119266.8 973698.4 241923.6 509385.6 714582.2 276254.4 787262.4 0 381626.8 0 295567.4 351145.5 582778.1 0 686337.7 0 0 1475560 0 0 273.2897_224.5 - - - - - 273.2897 224.5 4 273.8509_42.4 1232473.1 0 0 0 563712.6 294229 268082 1311443.3 564583.1 1075953.7 500611.6 564591.4 2639578.2 615375 1382292.5 1082880.9 330262 807814.8 754484.4 400435.6 626697.9 845698.1 244482.6 332780.5 299324.3 0 0 696705.7 939096.5 452608.3 437098.6 1321718.2 482492.8 682234 908024.1 360567.7 411698 260906.4 724355.4 3524930.5 327101 642278.2 1319262.3 483983.3 1211037.2 284415.7 1163571.2 1243745.1 0 0 0 0 0 0 903737.1 479058.5 262286 773978.6 2423185.3 339321.8 1208934.4 430433.6 322924.1 1031162.3 1307042.2 756448.5 420593.1 748119.8 2312389.2 865957.6 408652 963418.2 1043831.4 2910945.4 0 0 873611.9 994971.3 286576.9 443235.4 588886.9 454931.4 385070 390514.7 496812 472268.8 523053.4 798697.8 255859.5 756888 391447 590390.8 334217.9 2882230.6 441584.4 419811.3 524971.5 0 0 0 0 0 0 607696.8 1718266.5 956540.9 1226798.3 1367124.1 289829.8 747688.9 1348524.8 271593 1471946.6 499633.7 3434764.6 154919.7 778185.7 1078558.1 1535039.9 152743 1383538.6 1154255.2 775545.8 0 268137.7 619368.8 641832.1 629598.8 599798.5 606022 305047.3 457215.9 1091110.9 2739846.9 311186.8 353386 1090741.8 0 259201.2 219306.9 346834.8 137075.5 1302714 868040.7 479862.8 682998.9 696603.3 0 0 0 0 0 883700.4 390206.7 2072371.8 225751.1 709317.6 801550.2 616920.6 247542.7 236760 509674.8 444367.7 581975 755264.1 2898940.8 1067212 374823 554702.4 422643.3 544209.6 1207382.9 2957260.8 0 0 639913.3 476547.2 654721.1 421850.2 339164.2 650643.7 1564967.4 462333.6 628463 431381.8 0 1433918.3 1393089 502437.4 184795.4 516805 0 1737656 547270.6 1058702 246484.7 0 0 0 0 0 0 0 10640.4 415954.1 0 435168.9 749565.6 355522.8 0 0 2429062.6 523774.9 1458952.4 597225.7 353454.1 295973.9 1259731.7 220271.2 255270.1 1054441.7 578202.8 0 0 1262646.1 1052970.4 719857.4 205282.4 556579.7 1535271.6 1230298.2 1503710.4 251890.2 399016.6 0 90306.5 540310.6 1317360.5 1658140.7 677751 368531.5 1998086 967818.4 0 0 0 0 273.8509_42.4 C04178 Bromoxynil;35-Dibromo-4-hydroxybenzonitrile M-H Unique NA 273.8509 42.4 3 274.0026_22.5 0 0 0 0 0 0 0 0 0 0 0 0 0 70281.4 1517765.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171204.3 0 0 0 0 0 0 0 837788.4 0 0 0 0 0 0 0 0 0 0 0 0 373991.5 0 0 0 0 0 0 362500.6 0 0 0 652664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485236.1 0 0 439129.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2949520.1 0 0 357032.4 0 0 0 0 0 0 0 215339.8 0 0 0 0 207065.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219039.2 244050.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130701.1 147649.6 0 0 0 0 0 0 0 0 1472489.2 0 0 0 0 0 0 0 1230654.5 0 0 0 0 0 0 0 0 0 0 0 2490872.9 0 0 1522455.3 0 0 1322786.9 0 0 0 178048.9 0 81733.4 0 0 0 1635109.7 0 0 0 1005674.4 0 0 0 224106.1 0 0 0 0 0 0 0 0 0 0 1010585 0 0 0 527806.9 1533263.8 0 0 0 0 270850.8 0 0 0 1556933.3 289776.4 0 229141 153645.9 133324.3 0 0 0 0 0 0 0 0 0 0 0 0 0 274.0026_22.5 C04798 5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone;Chloridazon catechol;5-Amino-4-chloro-2-(23-dihydroxyphenyl)-3(2H)-pyridazinone M+Na-2H Unique NA 274.0026 22.5 4 274.1046_24.2 20624376.9 30392373.3 10870355.3 9659856.8 25120823.4 13822687.2 14389645 14187640.2 13576226.9 12232004.1 22511640.5 10468172.6 18722226 7331097 10339653 10870172.7 12980782.3 15009816.5 27960203.4 13548907.9 11593824.8 17252465.2 12760930.2 22052404.3 11216914.7 6186629.4 5506753.3 4501361.7 21995846.7 29396051.9 12994159.1 18822238.3 15054682.4 7013745.8 5395810.1 18603504.8 19034627.4 8374839.1 10373704.6 14001696.1 11789481.4 8541211.4 9820840.6 18126954 10076668.1 15310337.7 20751439.8 23482420.9 8492426.2 9992335.7 50549592.9 50502896.7 10192786.9 9311690.1 12173478.5 11189390.8 11596391.2 13581208.8 11737385.7 17010340.4 13484403.2 38295098.5 14691606.1 10727202 16463902 13452577.7 18991936.2 10539843 16329353.7 18009658.3 26690454 9958597.9 14893888.1 19390859.1 8053789 9024741.8 10239515.8 17727767.4 17220950.3 14557897.1 25653124.9 19520735.5 20380210.6 14065242.2 7823778.8 17258662.5 9287401.3 10376601.6 20680839.6 5577016.9 14544832.6 16817914.8 15677698.6 11001529.1 12522548.8 13445134.8 13165823.5 5377131.9 5311311.5 33709397.5 34525455 8804380.6 8507050.9 9508363 12053440.8 11177438.5 14508319.7 19362539.4 13234539.1 17345862.9 14967713.6 10965037.4 16070685.3 15190187.8 24420985 13315987.1 17798586.5 14370270.2 12794260.6 10668104.1 12497372.5 17326229.9 13047451.5 9306085.5 12880033.7 20027735.4 12353975.4 12024781 15604160.6 12304475.9 10493639.6 16289750.2 12588263.1 10376656 13023348 14505931.2 10903409.9 8266051.3 11662273 14741816.3 19647310.5 13274190.9 16778593.7 10980992.4 21087742.7 25156981.7 16875711 17854787.6 61823200.3 38680830.9 11886415.4 1925776.2 20548145.9 6615030.5 18304334 4642838.8 8327719.3 8108844.8 18212314.5 12231542.9 10133836.1 32581045 14135005.6 11365643.2 13991411.7 12099531.2 12945727.2 10836908.4 14207925 12168505.6 12173367.6 10671969.4 8321525.3 11116366.1 6005542.9 18991521 25651912.5 16583031.8 11829264.5 19639344.3 16717706.7 11366200 9800764.1 19114786.5 14459417.5 13677461.6 10642934.2 17821496.4 17170120.4 18445077.9 24252291.5 10975829.8 31061085.4 18005077.8 10609737.1 12241079.4 16012570.6 9325566.8 38524417.6 42853465 7034245.8 7308837.6 13488998.9 12069505 8821866.7 12377010.3 20405479.7 13163459.8 15363898.6 25228915.2 23139786.9 18526130.4 10658044.3 20395760.8 13098117.6 13898898.1 16533357.3 12822406.8 9237187.3 10845749.7 24946573.2 22831055.1 9935322.7 8879861.2 24239829.1 24689287.7 28131001.9 13732358.3 9242326.4 26885287.6 16801857.5 19126427.6 7579411.2 6911302.7 597987.6 12640931.5 8619872.8 14465217.3 20480029.2 10835601.2 6757977.5 12784966.6 19059659.1 7402610.3 4849787.9 31158685.7 8110761.8 274.1046_24.2 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M-H;M-H Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 274.1046 24.2 3;3 274.1239_23.3 0 0 0 0 0 0 0 4245764.9 0 0 0 0 2062378.6 2915939.6 0 0 7154667 2297232.5 0 3054253.7 5742366.8 5271151.5 4640683.3 4530777.1 7503128.8 0 0 0 3018684.8 5284780.5 1733898 2643235.1 8631831 1841703.7 1015633.3 7310276.9 2575200 8517487.6 0 0 0 4334205.7 1591367.1 2200969.8 0 10937809.7 4485226.1 3387128.2 0 0 0 0 1257726 1180235.2 0 10849907.8 2055422 2569033.4 5809351.9 4681252.3 2801841.5 3676418.8 6470050.5 6281716.7 5160314.9 5622986.1 4863026.8 5392593.5 2269963.9 3388090 7154715.6 2631434.4 3419224.3 2971843.2 874079.4 2519841.5 4093091.3 4939609.9 2989481.9 2376822.6 4835229.7 0 3151879.4 5001303.3 6297381.5 3952228 2073062.7 8540292.9 2991442.5 4575807.9 9269371.9 5127723.7 2975102.8 3193374.8 2364186.7 5691645.2 4181550.8 641224.4 12490207.7 0 0 0 9459778.8 0 11269618.8 0 6909274.6 1774018 8844936.6 3377628.8 3881253.1 0 5311462.1 3442666.2 2102408.8 2868557.9 2836596.1 0 4027664.3 2811083.8 4672838.4 1316029.2 6492512.7 0 2795009.9 2349858.6 1135795.6 7446458.9 3665429.8 4920467.7 0 6537250.5 3344178.6 0 8550989.8 0 0 1889848.8 4030114.9 2817480 3393862.3 6639812 3361136.8 1867031 3296977.8 3306421.7 0 3288089.2 0 0 0 0 4397942.4 0 2316665.3 0 1883350.2 0 0 1540137.9 3219161.3 4582044.3 3943889.2 1810255.9 3732245.5 7743108.9 3517118.4 4363225.7 1635777.8 2839273.1 3755393.2 0 11629065.4 0 0 4496620.5 2720772.7 3290329.3 10206664.6 2470337.8 6261553.4 0 5500880.1 5422824.6 1643193.6 5968242.7 0 0 0 2170674.5 4091081.2 6956687.5 2523424.3 1930764.6 6178770.9 8543697.4 0 0 0 0 0 0 1724392.8 6693252.7 7568947.2 4275812.3 2884004.4 3014276.6 0 2960415.7 6281636.8 5760469.5 0 3756072.9 3397587.6 4305827.2 2138536.6 5146361.8 8659995.9 13785994.4 3448323.3 3773203.7 0 3564723 3463812.5 3229420 4088684.7 2899957.3 4451050.5 2712302 3418904.6 0 6388680.6 2249739.2 0 5244975.7 787952.6 0 2183805.1 6836309.4 1050696 4022513.9 4341470.2 0 0 0 0 274.1239_23.3 C09222;C20409 Melosatin B;68-Dimethyl-67-didehydroergoline M-H2O-H;M+Cl Multiple NA;NA 274.1239 23.3 4;4 274.1846_122.3 0 101342 113326.2 119838.3 145336.8 269859.1 200205.9 186762.2 273608.1 433518.2 223348.1 0 190539.7 148183.3 0 0 148646.8 202343.1 314467.8 0 248743 284293.2 167847.9 166694.9 204855.4 0 0 246334.6 374284.5 0 149409 0 142312.7 203038.9 143766.2 134958.7 133889.6 203676.3 122224.7 328360.4 203099 271246.4 263501.6 190764.3 649821.4 313325.1 138293.6 106985.7 99854.4 135836 150325 102768.7 80928.4 0 299725.1 309823.2 176606.2 248589 178914 131422.2 0 234614 277104 264724.1 145863.9 268025.5 0 93566.5 157559.5 526597.7 138698.2 276557 0 332523.5 81983.7 0 231633.7 255911.3 161327.6 258777.4 208056.8 166799.2 0 94216.1 264904.5 0 0 0 0 351820.8 0 0 0 221509 0 170394.5 259415.5 95245.6 0 66463.9 100404.3 73042.6 0 0 0 138402.5 0 150831.1 313120.5 298066.1 305693.9 123423.7 365646.8 75044.5 230820 297298.7 0 169797.8 203769.2 291277.1 0 314000.1 0 46129.8 267481.3 366797.2 0 0 151622.1 0 95920.1 278723.4 139147.8 187023.4 205603.7 227462.6 0 0 278662.2 293918.9 0 402393.9 82161.8 71214 190576.8 331380.6 0 102666.3 0 0 0 0 92234.1 0 482349.9 97904.8 120156.4 95741.1 77673.2 0 0 0 121670.2 214301.2 0 358355.3 207433.2 235054 261735.7 0 144496 217620.4 135573 75604.3 0 159520.7 140016.4 152338.7 390217.8 147081.9 328615.7 334815.6 254653 181261.7 205655.6 202425.7 419167.4 0 295089.2 92969 0 208716.4 0 292071.9 236764.6 218966.4 160231.2 0 0 61423.1 105369.3 67390.9 376080 0 265193.9 443964.4 147324.6 146287.2 0 160230.3 153435.3 194031.5 0 0 267700.6 0 0 313917.2 174055.4 276715.5 214546.1 0 0 102624.9 191980.1 306112.4 280930.2 0 0 157116.3 226305.5 197453.2 255343.2 325990.4 0 252526.4 62345.3 354432.6 0 0 0 160969.4 0 0 97672.7 112394.6 0 274.1846_122.3 - - - - - 274.1846 122.3 4 274.1894_186.1 0 0 0 0 124170.4 146641.2 0 150884.2 0 119740.3 0 0 59536 0 0 0 77930 127313.7 0 116280.1 108530.9 117695.7 0 0 0 0 0 0 66267.6 0 0 0 0 0 0 0 194088.5 119331 0 117665.5 0 42552.9 258258.7 145083.8 97693.9 0 0 0 0 0 0 0 0 0 160513 0 0 0 0 0 0 0 0 88710.6 0 106473.1 0 0 0 0 0 146110.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91469.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277403.3 0 0 0 103034 0 0 0 0 0 120678.4 124766.8 120227.7 0 0 0 0 0 0 157787.2 0 0 0 115433.2 0 0 0 0 0 0 0 80822.8 0 108193.6 0 0 0 0 51244.5 0 0 0 0 100546.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138340.6 0 0 0 0 0 0 0 0 174302.9 169844.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76477.7 0 0 0 0 0 0 128957.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1894_186.1 - - - - - 274.1894 186.1 4 274.2105_223.9 12922557.2 7872397.8 10902506 10991125.3 11456886.4 9897613.8 4915593.5 7686754.3 12258014.5 41794883.2 21372561.2 10221564.5 12264344.3 7558338.6 9603282.8 10256914.4 10830800.2 15755595.8 23930339.2 26971288.4 40211448.9 15438800.3 4874333.9 8107753.6 18589030.7 12200649.2 11761886.5 19671301.3 17420328.3 19406154.8 14267795.8 11405122.3 26142359.3 14997620.7 8313120.4 13199470.3 15183019.7 16438202.5 5169607.5 20200536 3254492 14957206.8 25717654 15005167.3 19502833 6678721.7 15104453.1 8972158.7 10441639.4 10175768.5 7088075.3 6612890.9 13943753.8 13109063.8 17129200.5 16383565.6 29551730.1 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539297.3 538263.7 262378.9 313596 356469 214089.2 359863.7 285559.9 179490.6 164975.4 163645.6 340425 257702.1 57384.1 1357460.8 1551602.5 1015901 1527314.4 1089979 793356.3 315596.2 731278.9 422043.5 227989.4 376367 675982 391994.1 414071.3 592017.3 803413.7 519666.9 271005.3 336592 332781.9 489261.5 314830.9 272535.4 258301.4 309124.3 546070.5 334512.3 1272397.7 2009800.5 262676.5 399334.4 293650.6 451810.1 335651.4 315439 355910.6 706371.8 484113.7 847315.5 314287.8 147114.7 319554.2 370097.5 526753.5 246082.8 359124.4 237720.6 1024950.3 459914 352302.4 748848.6 369720.9 739718.4 1547309.8 1307615.8 899466.7 264394.2 356097.4 610130.8 374766.6 450317.9 361200 405455.2 380377.1 823862.4 273072.4 473661.7 392000.2 435304.8 217207.8 389632.5 307443.7 267610.7 175368.7 402864.2 205028.8 886845.4 555353.4 928884.8 439017 327861.1 650769.3 323322.6 275587.7 350840.4 440537.5 483598.8 281635.9 288012.3 321061 471327.1 359522 566430.8 352596.2 335827.9 271656.1 412578.7 1120532.1 1406122.5 1636023.6 396761.9 274.9165_131.5 - - - - - 274.9165 131.5 4 274.9262_23.8 10032970.7 19761533.1 7248186.1 7976771.1 6838109 6989155.2 4039733.6 7979863.3 5043473.5 4997993.2 4092539.6 4267372.2 8104844.5 3353684 3394413.5 4666222.5 5019342.5 7412038.3 4577069.9 7643006.9 3828845.6 4815569.3 5790660.4 3570400.5 3488201.5 6655043.4 7757609 2771255.3 6434250 5341385.5 4300589.1 9179162.6 3417238.3 2282623.7 2609550.5 2416135.7 4573351.9 4960808.6 5578793 7683552 3806398.6 3369898.6 3874970.1 4431608.6 3866346.7 4408054.8 5914224.8 5328315.7 6930204.9 6424017.7 18410179.5 21481178.7 9820649.3 8213302.6 4303643.7 4821677.8 4354029.7 5324405.8 6363509.8 7296510.7 6295559.8 3953770.2 4998164.7 5201575.1 5168259.5 3312715.4 6265661.1 3459704.6 6707250.6 6013227.4 3603625.5 3698410.7 5016280.2 4859178.4 7491286.1 7707011.9 4457767.2 4857261.8 6557044.8 3707988.8 8724320.3 6014110.9 5803448 4598109 3300129.1 3499525.6 3101479.7 3267392.4 8537011 2000905.6 5785555.4 10110220.6 4702197.2 3782541.2 4170750.9 4452999.9 3381916.7 6082946.8 5730089.5 17463802.1 15731253.3 6439838.6 6085801.3 4032712.4 5233238.4 5879933.4 5680582.7 8202087.3 4658412.8 5047816.7 5155544.2 5388774.1 6059337.4 4773598 4673186.1 3471297.7 4408234 3344582.8 5745371.3 3599092.8 5206349.6 4041890.2 5485219.6 6256684.4 5423167.6 7943412.5 5351265.8 5130454.3 4137222.7 4284851.6 4340597.2 4471110.5 5457875.1 5505433.4 4323344.3 4037457.1 4956132.9 2260826.5 4243216.5 4207464.4 5811423.4 4184897.7 6209899 4591587 8840547.1 11994234.7 9698340.9 11270703.2 22792221.3 16175965 7168962.3 2916592.5 10021224.4 3665529.7 3808470.6 4507048.5 4526766.2 5621252.7 5641449 4083346.9 2440368 9566044 3138655.3 3538838.7 4948016.5 3146245.4 3713791.3 3841702.7 3585837 4618244.5 4518088.7 3935152.6 2840597 8641007.5 4003994.7 5098019.7 4292307.7 5979554.9 4484515.6 5232521.1 5052458.5 3583882.3 4235952.3 4549075.2 6976806 5717072.7 4132607.7 11938005.9 4161392.8 5741959.9 7979240.7 5894745.9 9316059.7 9803921.9 4581513.8 2910968.2 10608497.2 7162859.1 18876442.4 19182509.6 5921139.7 5398828.8 3908420.6 6436564.2 3239085.6 4462920.6 5702069.1 4470536.5 4276541.9 4382935 6757496.6 6110264.1 3279866.4 6429112.9 3787433.8 3270371 5005083.3 4570383.9 2775796 3173584 7646915.9 7084674 7446421 6662805.1 9358768.7 8684134 5118704.6 5926051.4 3531252.4 11461769.6 5538012.6 9488493.2 2458914.7 2336660.4 259203 4009048 5214570 6153521.2 5917096.3 4062242.3 4089218.6 4076086.8 7442058.1 5750628.5 4945368.2 17039697 8231783.5 274.9262_23.8 C07308 Cacodylate;Dimethylarsinate 2M-H Unique InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M 274.9262 23.8 4 274.973_29.6 0 0 0 0 0 0 2594081.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319284.9 910409.5 52072.5 21805.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1567494 0 0 0 0 5518734.5 4314908.9 36210.8 51434.8 0 0 2079586.3 427711.9 199803.6 870722.1 0 0 732613 487188.6 957386.3 0 910618.4 683959.8 0 0 322333.1 935756.3 1983314.2 2526261.4 689182.5 390437.3 260297.2 633563.5 0 406320.7 857756.5 0 0 516849.5 0 0 169587.7 0 82710.4 0 0 176770.7 0 0 53054.7 0 2404710.9 0 0 0 0 296897.8 0 0 0 1418080.7 0 0 0 0 0 394223 0 0 0 0 0 0 0 0 0 0 115961.8 0 332498.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203178 0 0 0 106040.3 152895.3 2732325.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365411.8 0 0 0 0 0 780459.1 0 0 0 0 0 0 0 0 0 755469.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609125.1 0 361297.2 0 1735409.4 486954.5 1424966.1 2290992.8 1586429.4 649239.5 0 887140.7 539307 0 0 448415.7 0 0 0 0 0 829432.8 0 0 0 0 0 0 0 0 0 0 0 0 471989.1 234273.8 0 0 0 0 0 274.973_29.6 - - - - - 274.973 29.6 4 274.9885_23.7 9265271.3 2635232.2 8684126 8338166.7 13575620.1 8096653.6 17472985.6 13724842.8 9244250.4 8174248.5 14711724.7 16919654.5 13542856.6 15356142.3 18502390.4 15936409.3 11055331.2 9967094.6 8732402 9169142.5 10616028.9 14087400.9 19328523.8 15301981.2 9561524 8828552.9 8683633.1 14551443.6 10552769.4 11853896.6 10779863.5 13209709.2 9862519.1 14461395.6 13394220.4 14825247.2 9283585.6 10494807.8 15716128.1 11615875.5 7806333.4 9173113.1 10057595.3 13366758.7 13177338.9 14964862.4 6676411.4 4157972.7 10707988 8627778.1 0 3753153.3 7177779.7 6892318.4 11496965.3 10767777.9 13389487.8 8613466.2 16635986.5 15236184.9 10589071.6 16759760.4 16411329.2 16294793.3 17292170.7 11655812.2 10505857 18486192.7 10619289.6 10798630.6 9843786 10480008 9787186.2 9553280.9 6886666.8 7291849.7 13796513.5 16884501.7 10738271.9 10507754.9 9398382.2 20794388.9 7620066.9 15816765.5 14752101 12101371.4 9562989.1 13439516.6 10719676.9 11085647.2 16592342.1 10179686.9 9404426.3 13230324.3 8931295.4 13114178.9 8987455.9 7239127 7353025 0 3166473.8 7731759.6 7478481.4 14675915.5 9472802.4 15825243.3 10485336 7860637.6 9748107.3 11564060.9 15633670.3 16061756.7 11946695.4 14991853.2 9173334.6 10022819 9549102.3 16622802.3 11727210 9308321.5 16725886.3 10156867.2 9278585.8 8615512.9 9312547.3 10727620 9414339.2 14036147.2 16616661.2 13113540.5 16355562 7077658.9 10753564.5 10136596.1 10357100.3 13832397.8 17037627 6496653.7 13204630.2 12186654.3 14439128.8 8184060.8 15450964.5 15699993 11729826.7 20169123.5 11087327.2 11443886.3 3214843.8 0 7032936.9 3805977.1 13718152.9 11692339.6 17065353.5 14535907 9742276.7 15512131.7 8709634.1 8524546.9 9581578.1 8861647.4 13234285.4 10003819.2 12129549.8 10513340.5 8275782.6 6550012 14734276.6 18405838.9 16162395.1 10780469 13340193 10252375.1 6651837.3 14337358 9617843.2 15678223.6 10375653.6 11771482.5 10076633.2 13727869.4 11424736.4 13033054.2 11792966.2 5167641.9 21410355.3 9986879 16177425.3 8967968.8 14106826.8 14506390.8 7442530.5 8688152.1 11296998.6 15745697.1 11402156.3 12901227.5 0 1956356.1 6580356.9 6870232.1 10697886.9 17823076.5 13928856.6 14515255.2 17434468.6 15021576.8 16057728 8366990.6 10893195.8 13832340.2 9240724.2 13887189.6 9707355.8 16577912.8 12398102.7 14638789.5 8159789.5 12745422 10640908 11128216 6858275.7 7292480.5 12628915.5 13588419.1 15622993 15587172.1 16572563.1 11786940 12059626.9 9490926.7 12120172.3 12869364.5 0 9860990.2 12594053.8 19117250.3 7589468.6 11519773.9 15049801.1 11284050 13435896.1 10008499.9 9153539.9 3375423.8 9417631.7 274.9885_23.7 - - - - - 274.9885 23.7 4 275.0233_33.9 2687790.5 0 0 7325470.6 0 0 0 0 1730682.5 2222042.6 0 2989010 0 0 0 0 0 0 0 0 0 0 0 0 0 2457658.6 3514924.4 0 0 0 0 0 0 0 3894925.1 0 2708754.9 0 0 0 1880787 0 0 0 2027311.6 0 1566833.8 0 0 0 0 6805034.4 3873859.3 5452990.4 0 0 0 1253798.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1902894.9 3495291.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280776.4 0 0 0 0 0 0 0 0 3229015.9 0 5078342.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4806196.2 0 0 0 0 0 0 0 0 0 0 0 1633621.2 3100799.3 0 0 0 0 0 7517560.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3167990.7 0 0 0 0 0 0 0 0 0 0 1803241.3 0 0 0 3133188 0 0 0 0 0 3675190.7 0 3828054.3 0 0 0 2773171.7 3245641.1 2200873.1 2804089.2 0 0 0 0 3999160.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2503226.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2516159.4 0 275.0233_33.9 C04485;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;GW 9662;2-Chloro-5-nitrobenzanilide M-H;M-H Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA 275.0233 33.9 3;3 275.0911_51.1 11855574.8 0 12652782.2 11488565.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13798394.6 13627941.2 0 0 0 0 0 4791567.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12942919.7 12518432.8 3212425.7 3402564 14552096.6 14188590.5 0 0 0 0 0 0 0 0 1386807.2 0 0 0 0 0 0 0 10560831.2 0 0 0 13614515.3 12935472.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13938398.1 13705956 3357965.9 0 12877344.3 15800105.1 0 0 0 0 0 0 0 0 0 0 0 1876093.1 0 0 0 0 0 0 1224381.4 0 13248425.7 0 0 0 0 0 0 0 0 0 0 0 2089123.8 0 0 0 0 0 0 0 0 0 0 14581218.4 15348346.5 5357782.1 0 316249.5 0 0 0 0 0 0 0 0 1852413.6 0 0 0 0 0 144320188.6 0 0 0 0 0 0 0 0 0 0 0 1048505 0 0 0 68443786.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1435101.5 2000866.7 0 3927513.3 15976564.4 15412086.1 0 0 0 0 0 0 0 6851187.9 0 0 0 0 0 0 0 0 16959348.5 0 0 0 13025785.7 12709148.5 0 0 3337405.6 0 0 0 0 0 17049420.4 0 0 0 0 0 5330289.5 0 0 0 0 16855105.1 15363816.9 2933263.3 8950648.8 275.0911_51.1 C09489;C09582;C09584;C09926;C14549;C17483;C17838;C20407 Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Triphenylsilanol;Triphenylhydroxysilane;Hamaudol;Visamminol;Pentalenolactone;Arenaemycin E M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VJQAFLAZRVKAKM-UHFFFAOYNA-N;NA;NA;InChIKey=RSIWXFIBHXYNFM-UHFFFAOYNA-N;NA;NA;NA;NA 275.0911 51.1 2;2;2;2;2;2;2;2 275.108_25 250353554.4 383446890.3 115224333.3 121320045.3 237641059.5 107256082.2 120795837.9 141643454.2 103750052.6 87088392.9 73651914.8 61221914.6 154748615.6 59025055.5 64449717.1 97208809.3 117665335.3 144080017.3 55189755.3 119342541.8 108984246.5 94846489 112160517.7 83639607.4 71635050.4 78498735.2 74461057.6 53569520.7 132104192.7 96562276.8 114257090 175672150.1 54555279.9 58060119.6 43929941.6 53808235.4 87085856.8 55517127.2 95638539.8 127287194.6 113723036.5 54778971.1 98442555.4 141706410.1 75903723.6 98929324.6 206862352.9 207892626.5 90167445.2 81858207.8 704989437.3 714274669.4 161848647.6 138444366 76860258.1 104554392.7 82139496 102650404 99381114.3 147459414.3 107020841.9 90693332.9 107646380.1 78759298.8 81507448 94527673.3 128642631.4 95323929.3 120669828.2 137627447.4 90321080.1 73672452.9 129987290.5 151217011.1 118999948.2 131875194.9 80829944.2 123608433 136948044.4 106320921 120135706.3 139847109.2 168253888.3 111666879.4 59574293 78733642.9 73268184 62253398.6 179370022.4 41251594.4 111091505.1 132573791.3 114752289 74661071.8 87483018.3 68737149.5 91319174.7 80679029.3 80349933.4 473109955.9 428897714.4 97243612.9 97415971.3 60773979.6 104760957.2 93624763.2 130459067.6 151105545.4 122471888 129799375.2 96486151.8 75050345.4 107760209.4 88008691 131941135.8 101243897 84784621.3 73088198 99023364.5 91604920 90545624.6 79165694.6 94261773.4 109697203.4 96904107 156341172.1 84833074.9 89407821.3 89582165.2 105890673.7 76589145.7 95186863.9 94520667.2 68267100.9 100362530 79843467.2 90297623.1 63406724.4 98823597.3 112496554.9 148240083.4 92267046.5 132791317.8 95626741.4 165724322.2 197476193.5 187303142.9 208155905.9 756210522.5 504317625.3 118532883.1 9112483.9 186067267.2 26713323.5 114010986.4 43972590.3 69622836.7 85169618.1 176057495.6 83026896 68321666.9 270168744.4 73763659 106834242 85935257.7 45906689 115386621.8 67816398.3 35002263.2 93835807.9 105861591.3 51691156.6 62560359.3 129364439 24664139.3 140248724.6 119163204.1 84699010.3 81504610.7 123824784.9 107916169.3 64289362.9 67734057.2 174185706.7 150062590.1 121573398.2 38090384.5 154090205.8 88341696.1 160995734.9 205245392.3 127845938.3 302995816.7 201913909.4 57214501.2 62422943.6 178285939.6 92490589.7 485929532.5 640433261.4 98675245.6 94307180.8 60546193 111458217.9 53431421 50542942.7 122977041.1 90790636 70798143.7 128089044.6 222490136.6 148629432.8 35252400.1 154906909.9 115666770.4 100409721 87634197.5 96082054.5 82657079.9 66244860.1 197942382.4 171845205 139858624.2 126322130 206753982.1 194608306.9 129112104 126187366.3 51316353.3 266973113 142852454.2 195415638.7 45275593.3 45409582.4 0 101229743.1 52886240.6 96875127.9 88416870.5 78418610.4 32880811.9 84228314.6 178228210 51353808.4 48949611 362516254.1 78504394.4 275.108_25 C11716;C15049 Mirasan;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2-Butyl-3-(4-hydroxybenzoyl)benzofuran M+Cl;M-H2O-H Multiple NA;NA 275.108 25 4;4 275.114_32.9 0 0 103793687.5 0 0 0 0 81293697.6 91378805.5 0 0 51396731.7 0 51101581.3 55560735.8 91500616 106322055.4 134169097.6 0 113333535.5 97076035.4 0 0 0 58500801.1 22748505 61529810.7 0 116343680.6 0 0 78188746.2 39722504.6 22666607.9 0 0 72201951.2 42196670.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16409312.3 0 0 0 0 0 0 0 0 16383327.1 0 0 0 0 137260771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99770904.2 0 0 0 0 0 0 29259957.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90279766.2 0 0 0 0 0 0 0 0 0 57302253.5 0 95200334.6 0 0 0 0 93243637.3 5021278 101642267.9 0 0 0 0 0 0 0 0 0 0 0 29279638.7 0 105238204.6 0 63197294.8 0 52800092.5 0 0 0 55522658.7 0 0 72688512.6 0 18756264.4 74197643.2 11902232.6 16532440.8 76561082.1 72661556.8 36255168.3 52727152.4 74595898.2 10357552 0 0 0 61313075.2 0 78229242.5 0 61694934.3 0 109501246.9 76796621.6 38056922.8 0 0 0 123569772.7 75943104.3 185021594.9 135147305 47157672.7 0 128751963.7 51013809.1 0 0 56994121.5 71898680.6 0 106333199.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36078317.5 0 0 0 4672171.8 0 0 0 0 0 0 0 0 5769933.9 0 0 24589019.4 0 49067302.7 0 96665634.8 0 0 97763874.9 156419492.5 76760938.6 66876959.6 0 0 275.114_32.9 - - - - - 275.114 32.9 4 275.2016_210.6 10105403.8 9129854.2 16017950.9 15179593.1 8955655.1 15995593.3 5042217.1 15053378.6 11825193.3 26449922.3 17274101.1 7777122 8188058.7 5348605.6 12248933.2 15734384.7 9162626.5 14625944 11056989 32044410.1 22918197.1 16314600.6 5881460.1 8993838.6 16308508.3 17976724.7 16522695 7555471 14959187.1 19365873.1 11951275.1 21716786 35857803.6 8106821.4 8804950 18905488.5 17799660.7 14106685.3 4639528.3 14904457 1427231.3 9699817.7 29858716.4 18575356.4 12402382.3 10122705.2 21249825.4 6081558.5 13018465.3 13189836.2 9370116.5 12012244.7 18014648.3 16514061.4 14573008.3 4528755.5 32893245.9 25685193.7 8438422.4 23127223.8 16990906.6 13667986 3495239.4 10530650.3 12404793.8 19847311.2 10309997.1 7301465 13971289 14667749 14292552.6 20151191.2 5899828.3 17956836.1 15140810.2 17150205.8 4569772.4 5377138.8 18477955.8 20377896 9142092.8 10633529.7 16104565 5830428.8 7811854.9 6295179.4 9887491.7 6503365.7 25160009.5 7260518.8 19696123.2 8823794.2 28689736 8400282.4 9085462.4 16870647.5 26185215.7 14397364.4 14159829.4 7554899 8663092.3 14627413.2 14413593.6 7072462.5 17830959.8 6059422.2 16314534.3 12313455.6 27521760.2 19391212.1 6706510.6 14826259.3 15100160.9 8243468.3 14443451.4 6563050.1 26714356.1 10005364.4 16075055.7 13399629.3 1796850.9 16831656.5 21710540.3 15300732.1 12205700.9 26872692.2 12451575.4 14163713.7 6109717.8 8653298 6626086.2 28003102.1 27966087.8 26623838.9 10035692.8 7263718.8 9536507.5 2916408.7 14057515.5 18969605.9 10332478.8 14713826.6 2675661.1 4859002.2 17699014.7 18312420.2 18722323.8 18203449.1 9827660.7 9487149.1 16635044.8 17346314 9148884.8 3557688.6 22387120.9 9032141.9 12294878.3 10417193.1 8596897 26863359.8 7099278.6 8772144.6 15018027.4 16352530.6 11999176.7 17823249.1 18546441.8 25328389.2 11225559.2 9279354 7573654.1 4801942.9 6026534.8 17943799.3 18089334.7 5371231.9 30702150.4 11922378.7 22840672.6 13894590.6 14429623.7 4404456.7 14472189.6 10454356.9 21366843.6 13057032.6 11504821.7 6583176.1 6003218.4 20265004.3 2017938.7 9780895 20385236.2 22266522.3 20933989 10022327.2 23425937.2 24729855.6 10327836.6 9142974.2 15232725.7 15678289.3 13864688.6 15703428.5 11032985 8822601.6 13198038.6 9525836 14121106.1 9824211.8 14152713.3 17916574 24273127.8 11651844 11769593.7 8289049 52139352 8035592.8 18632537.4 16413872.5 13341249.9 11788160.7 14337929.4 14700367.1 16476075.7 14106250.4 8156109.3 8194198.9 19700173 6163526.9 11034107.2 8464451.2 21032318.2 15461821.2 16474840.2 11090431.2 6616614.2 13989617.5 11446443.7 16647448.6 7428114 21749296.2 7574771.9 15015626.6 14887098.7 9699405 10711234.9 275.2016_210.6 C16300;C19042 Stearidonic acid;691215-Octadecatetraenoic acid;(6Z9Z12Z15Z)-Octadecatetraenoic acid;Kinoprene M-H;M-H Multiple InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N;NA 275.2016 210.6 2;2 275.214_224.8 503935.6 314986.2 0 417738.7 484368.5 359744.2 111307.8 0 1896712 2158950.6 979153.6 297079.1 1583336 253809.6 316208.3 0 374744 822229.5 1100607.3 1629050.6 1869791.6 765331.9 0 0 1664192.5 441364.7 388803 806261 846433.8 891957.3 682400.9 422081.8 1300624.1 558609.1 406069.3 650621.5 622687.9 1039783.7 149837.8 787084 0 0 1893113.6 804322.9 1523933.7 0 1409959.2 0 0 411031.8 0 0 496041.1 546967.4 1226959 612383.4 1753252.5 0 360302.4 2288316.2 1871771.5 996266.1 813230.5 1815686.7 834716.2 598092.2 0 0 1080911.2 1701831.1 984951.5 0 293363.3 993922.2 274964.4 319206.1 251074.5 0 712051.4 665943 0 310021.4 0 271323.5 0 0 0 0 0 370372.9 0 0 0 0 1078878.3 463999.3 1068392.5 0 370662.8 0 0 429568.2 340504.1 0 0 544942.4 0 0 0 2141337 352394 0 0 0 803620.3 258831.7 0 0 0 1278795.6 0 874370.4 0 511334.2 0 1319372.4 698504.1 0 340530.5 0 202205.7 1775113.6 1500222.9 0 0 310931.3 0 0 1238205.7 1085143.7 0 0 0 0 0 908816.9 487317.3 500160.9 0 0 1010047.1 446831.5 0 0 0 0 0 409564 0 990169.2 1021199.7 0 0 662862.7 598967.8 896711.6 1595591.6 0 371728.5 289594.9 0 1303992.3 121056.4 267992.8 0 0 0 1184690.5 0 513620 578896.7 0 897336.6 577624 1729855 411301.4 178655.3 0 0 787863.3 0 760869.2 1045804 1916327.6 2427857.4 0 580998.9 0 0 0 432081.3 0 957070.6 706734.3 0 437456.6 1191602.7 400624.2 0 482545.6 0 1393759.8 0 0 725802.5 328942 954147.9 0 737471 0 589700.1 0 291868.6 407661.4 831730 1519175.7 2867992.1 0 1695002.9 0 1768007 663926.9 309940.2 946415.6 0 0 0 523089.3 480077.6 862360.6 0 1063565.5 0 443380.2 446145.4 0 0 275.214_224.8 C07530 Etidocaine M-H Unique NA 275.214 224.8 3 275.2379_176.7 0 0 0 0 135394.3 0 196220.1 194967.9 0 0 0 0 0 0 0 0 105294.8 165709 0 96916.1 0 0 0 0 0 0 0 0 76461.9 0 106100.8 0 0 0 109087.9 0 0 0 34085.6 0 0 0 75307.3 73307.3 0 0 0 0 0 0 0 0 0 0 131493.5 40100.4 0 0 94848.8 0 0 0 0 0 78959.5 0 0 0 107813.5 0 0 0 0 0 0 0 144806.4 0 132766.6 0 0 0 0 92134.4 0 0 0 0 0 0 0 0 0 0 77269.6 136179.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85132.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171550.7 0 0 0 0 0 172070 0 0 0 0 0 72523.4 0 0 0 0 59667 0 0 0 0 0 0 0 0 0 0 0 0 0 123851.1 0 0 0 0 0 95928.2 0 181198.5 0 0 0 0 0 0 0 0 0 0 0 107225.8 0 0 0 0 0 0 0 129581.4 71023.5 0 31743.5 94842.6 0 140065.2 119283.7 0 0 0 0 0 0 0 0 0 104576.6 125944.6 0 95819.8 0 81913.5 0 0 0 61222.4 0 0 121327.5 0 251429.9 0 0 0 66018.1 0 0 0 106251.2 0 0 0 0 0 0 0 0 0 0 0 0 131358 0 0 111761.7 0 0 0 0 0 0 275.2379_176.7 C02945;C02956;C03072;C14254;C15638 3beta-Hydroxysteroid;7beta-Hydroxysteroid;3alpha-Hydroxysteroid;5alpha-Androstan-17beta-ol;Androstan-17-ol;3-Androstanol;5alpha-Androstan-3alpha-ol;Androstanol M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 275.2379 176.7 3;3;3;3;3 275.392_289.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319250.7 0 1818740.7 0 0 0 1243337.4 0 0 0 0 0 0 0 0 0 1117330.9 0 847183.7 325955.2 0 0 339389.7 636911.5 3410437 0 0 0 0 0 596258.4 0 0 683721.2 1027581.9 372465.1 271662.2 0 1374500.7 277108.6 396650.2 315864.1 1204877.6 0 298340.2 930206.9 273454.4 274362.1 0 0 882144.8 1159926.7 1303650.8 280244.3 286467.6 313619.3 475781.1 1423793.2 1110025.3 306562.1 2046575.5 1463829.1 409971.2 2213124.3 305263.7 615265.3 1772843.6 1463272.2 444008.4 1868372.7 3601990 1566090 2002036.7 2335850.8 852417 360418.4 1340660.2 2726352.7 3485820.3 1198283.4 2878799.4 296465.2 1794386 1202336.5 1971473.3 1482708.4 1665535.7 856035.1 1460871 904423.4 3828598.8 1359281.9 1894205.8 2674390.8 177009.9 2052294.5 133903.8 986317.9 3554896.7 1472851.1 2129693.7 1628877.8 304847.8 2609154.1 177741 420219.1 825737.9 951201.8 430520.9 406349.7 2007996.3 379481.7 441362.2 2219497.4 637800.2 2438644.6 444632.4 713253.3 548509.8 0 541975.3 569042.6 492792.8 547572.1 404024.9 355774.5 698646.8 930594.3 726287.3 584465.3 516842.2 0 1301888.1 356946.6 304359.1 429736.4 1111074.4 545567.8 777688 1222630.5 726613.3 1175862 842404.4 392080.5 1066909.5 1468928 1469447.1 1577063.6 1066616.8 1034065.1 1607613.3 1075413.6 1446322.9 263972.6 1027517.5 1189514.1 1196921.6 961773.9 2072077.6 35000.9 2292479 1369672.4 1487057 316029.8 508003.7 2735371.5 2230207.4 1048414 2186962.4 357902.6 764237.5 1671081.1 0 581264.6 1570710.8 1924852.1 1832876.9 585746.7 1222918.8 1597911.2 255209.3 132500.5 843362.3 877590.1 1671658.7 1752551.8 635823.3 1572790.1 933566 820606.4 448142.5 238931.6 941083.2 1868961.2 1252157.6 1109312.2 1326793 658639.9 1918293.8 1155907.2 655173.7 1203916.8 2226028.3 609292.8 722166.6 751369.2 1805412.3 1820909.2 855580.1 972500.1 1085235.2 1286377.7 1389090.1 1668512.5 1383082.9 1222593.7 0 880431.9 442412.8 2113735.5 1526153.8 1187302 0 1395102.2 1178315.3 763260.3 939072.1 863382.5 1005290.2 275.392_289.3 - - - - - 275.392 289.3 4 275.4809_18.9 123469.8 8754.6 1653620.8 1953825 456231.9 613355.8 67001.7 1995175.3 575834.3 55773.3 275980.4 704244.9 100074.9 424990.5 492893.1 571454.9 74641.7 104633.8 1030169.8 648638.2 96184.9 2385473.3 131759.7 443105.9 61022 63311.7 47897.3 206496 97046.8 417120 249169.4 122254.1 919215.6 687116.6 127545.1 58111.1 353477 609963.1 906135.3 783903.1 369455.9 74924.1 55272 1527972 35506 86420.1 827409.6 545982.3 1707921.9 356640.2 158707.4 0 0 0 363757.9 615453.4 401253.2 75300.4 294688.8 363110 105183.4 1428441.8 41099 301476.6 1644011.7 1222211.6 253536.3 66414.4 121352.4 28949.9 58959.4 58826.7 237796.6 623695.5 0 0 1274073.8 131247.8 60908.9 681851.6 81368.5 97484.2 476354.5 1213001.8 1546727 432302.1 72154.1 1536381.6 498919.5 47337 43413.6 136537.5 2250663.8 42473.4 50592.6 632631.5 569679.3 611772.8 1815817.3 0 0 0 0 130845.5 103658.8 90247.2 1094535.1 492993.7 102947.8 1035326.3 1610936.9 486415.6 712386.5 805243 108354.4 797454.8 146527.8 2344242.7 53617.1 1499502.3 118405 421609.3 95398.9 0 550242.6 657232.8 604417.9 32663.6 657269.6 397016.9 60857.6 899609.8 204537.4 100254.3 52498.2 2333465 82350.6 0 230900.3 138202.2 359035.6 108724.1 394829.9 356444.9 116484.6 490245.9 0 0 0 1637962.6 423821.3 473960.6 133646 383812.1 133749.7 80233.8 422410.5 867838.8 1230418.6 150414 502468.9 144986.6 130012.2 114470.7 1269731.1 149257.1 84907.6 419953.3 162878.1 154247.4 421994.6 340461.9 717815.4 142601.4 1145256.8 136319.7 210743.3 179868.1 171912.4 2156431 1652273.3 503786.3 400497.9 115327.2 105692.3 244649.4 136297 137892.7 902743.5 144953.6 547384.3 150661.4 766089.2 152507.9 161562.6 407503.8 1306994.3 2510672.6 0 0 842336.4 4094903.7 611247.6 697182.7 346881.2 287442.7 292646 316133.9 280396.3 473844.3 331993.2 276324.6 302273.7 306928 299044.7 617264.5 285737.7 320781.1 303196.1 770512.2 303997.7 285974.2 0 0 267653.8 840554.9 347914.3 496177.9 304845.8 464171.1 321535.2 275467.8 617215.1 282988.9 0 423525.4 532369.6 877884.1 281288.5 315972.8 499256.2 387002.5 261557.2 301919.2 276937.2 838597.4 461047.1 275.4809_18.9 - - - - - 275.4809 18.9 4 275.8487_42.3 199536.4 77412.1 0 0 1392586.9 514790.9 749635.5 2408955.1 842570.9 1943172.3 1017290 1206290.3 4504417 942389.9 2501485.1 2010476.9 761964.2 1849346.3 1428326.3 955045.8 1234349.9 1630930.9 617735.6 906473.2 705679.7 0 0 1121974.4 1562747 988863 968771.8 2358839.3 996761.6 1238426 1598110.3 934613.4 877818 696537.6 1357443.3 6168677.2 826338.8 1426495.5 2321391.5 978280.1 2118386.4 712395.2 2283602.9 1189292.6 0 0 0 0 0 0 1971523.5 1172657.4 824565.3 797544.7 741333.4 671522.1 2440340 1175250.1 908066.1 1945885.3 3833505.9 760665.9 1173596.7 803880.6 691073.5 1890769.4 1104347.4 2040844.8 766421.2 5562742.6 0 0 1755103 776936.3 787455.4 1090023.3 1095594.5 1045560.1 983909.2 1011656 1246685.3 1122550.9 1149349.3 1010097.2 820170.6 1599189.2 1101141.3 898698.8 931297.6 5478666.3 1044203 832886.2 1325941.6 0 0 0 0 0 0 1166975.3 886368.4 398087.6 2679430.2 3070765.2 468764.6 1637845.2 3530562.7 505818.1 3577537 930121.6 375038.3 284772.6 2124271.1 2244627.7 3472239.5 144818.8 3010474.9 2711628.7 1612333.8 0 176547.8 1467155.2 1465928.4 1303022.5 281456.4 1420970.4 616000.5 1011613.8 3189267.3 727315.3 859684.5 807555.1 2641742.1 0 215187.5 589750 1036578.6 357465.2 2895803.9 2598317.5 1075818 1545975.2 0 0 0 0 0 0 1099130.1 942822.9 4345973.7 633563.4 388462.7 1509166.1 1313000.3 612658.4 779729.3 1255008.4 965870.2 1189181.9 1507724.7 5971286.6 2246617.8 1005779.7 1289834.5 649437.5 1060777.4 2245384 746628.6 0 0 1407532.6 1023752.9 690260.3 1151052.3 732728.3 1302293.4 3247767.3 1030158 1259451.1 854728 809452.9 3018210.1 2668377.9 1089325.6 577840.5 1194666 0 862844.7 1137825.4 2273066.7 919577 0 0 0 1037700.8 0 0 0 626779.7 1141399.8 0 1331341.1 1837807.8 499398.2 1910445.7 403244.3 452165.4 1532143.2 3249786.1 596707.8 677568 868983.9 701523.1 660279.4 712424.4 2782737.5 1141515.1 0 0 480870.8 2493930.4 1665272.4 545550.5 1281870.6 3073659.3 522553.3 3312192.6 839057.6 1202013.5 0 888527.1 1271645.4 2769907.5 1439104.1 1681248.8 1163017.8 4318231.2 2791858.7 0 0 0 321445.2 275.8487_42.3 - - - - - 275.8487 42.3 4 275.9126_78.6 0 517689.9 3356094.7 3115228.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3446205.9 3041406.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2739960.2 2857112.3 741848.4 1092228.3 3498989.7 3525678.7 0 0 0 999714.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3373504.9 3598387 0 0 0 0 0 0 0 0 0 718938.8 0 0 0 0 0 0 0 0 0 0 0 2899212.4 2923456.9 912827.2 1210759.8 3213357.4 3160300.2 0 0 0 0 534098.2 0 0 0 0 0 0 0 0 0 0 0 652127.9 0 0 0 3294003.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3823681 3938566.8 1290392 627591.3 2979987.9 2639476.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2768822.7 3384814.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2176310.8 0 0 0 0 0 0 3909346.5 3860846.8 397718.9 502322 2945826.8 2791009.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3957130.7 2688552.8 2878527.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3394265 3048205.3 436835.4 0 275.9126_78.6 - - - - - 275.9126 78.6 4 275.9168_78.5 0 573840.4 2590839.5 2694753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2344138.9 2625221.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321065.2 2308663 709973.9 706852.6 2610745.4 2529217.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2751470.2 2721704.4 0 0 0 0 0 0 0 1114563.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2593800.4 2029764.4 655572.4 913774.7 2484820.5 2597190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2455499.4 0 0 0 0 0 0 0 0 0 0 0 0 456644.2 0 0 0 0 0 0 0 0 0 2961823.1 2675655.9 972966.7 655231 2113608.8 2374236.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2481893.3 2269295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3188688.6 2749958.5 592020.6 607991 2796272.4 2243019.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129421.5 1869970.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479228.4 2807048.6 853293 0 275.9168_78.5 - - - - - 275.9168 78.5 4 276.095_58.6 2126503.4 1770908.8 1962489.2 1972494.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2205556.2 2146472.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2152489.6 2094387.4 696898.2 571678.7 2275881.1 2258239 0 0 0 0 0 0 0 523667.5 0 0 0 0 0 0 0 0 0 0 0 0 2154928.2 2168648.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2005971.8 1903873.7 0 0 1504626.5 1500459.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1537184.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1890037.9 1997636.7 334644.2 0 0 0 0 0 0 0 0 0 0 18625 0 0 0 0 0 24465552.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11501515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943309.5 1886682.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2302599.6 0 0 0 1878574.4 1832914.7 0 0 0 0 0 0 0 0 2398691.7 0 0 0 0 0 0 0 0 0 0 1878858.9 1847064.9 0 1299459.2 276.095_58.6 C09489;C09582;C09584;C09926;C14549;C17483;C17838;C20407 Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Triphenylsilanol;Triphenylhydroxysilane;Hamaudol;Visamminol;Pentalenolactone;Arenaemycin E M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=VJQAFLAZRVKAKM-UHFFFAOYNA-N;NA;NA;InChIKey=RSIWXFIBHXYNFM-UHFFFAOYNA-N;NA;NA;NA;NA 276.095 58.6 2;2;2;2;2;2;2;2 276.1113_24.8 6413618.2 13538234 4894143.3 4252602.1 7099282.8 3276732.9 4156927.7 5107719.1 2814162.4 5523161.2 19067075.9 3085270.6 5220304.4 1971733 11285213.4 3055613.9 4286984.7 4843603.4 2838488.7 4192421.3 3585306.6 5208869.4 4220907.9 9958986 4866115.4 2362123 4944104.8 2349001.4 4363085.2 2889357.7 4471888.9 4775599.9 4984017.8 5836001.8 3445649.1 4870350.9 3105761.6 6302230.1 4343811.5 4439097.7 3943985.7 5782021.4 2965429 4789893.7 4780113.2 4059072.5 7160276.2 6636723.9 3483766.3 2880933.9 19726115.6 25197561.7 6243495.1 4322045.6 3529478.2 4115150.7 4817875.1 4718665.6 4485546.2 7059819.1 4883194.9 3721610.8 4468121.9 3954729.5 3847714.4 4592538.3 5077915.4 4024234 4980669.3 6273061.1 3373324.2 3838133.1 5433075.1 5359914 3354214.9 3558079.6 4892706.4 6055731 6796259.5 5125794.4 4717115 6197218.6 7248416.9 5317176.2 5348337.2 3804001.4 3348290.9 4185097.3 8977362.2 3929249.5 4469772 5297641 5725668.6 4078481.6 5062758.3 3986546.7 4214960 2204860 2452920.2 16037093.9 15001240.2 3277821.7 3425138.9 2469768.4 3856714.3 4221138.5 4773250.2 6676230.9 4412167.3 5035667.4 4698034.3 3689464 5746972.3 4557256.2 5080330.8 4237731.7 4946249.2 4370801.8 4152463.1 3852473.5 4887573.7 3659553.5 4355818.9 3423505.6 4223465.6 7307884.8 4070383.9 4594235.7 4433287.6 4465087.6 3933602.2 4310715.4 4112696.1 6598431.7 5302673.1 5084085.5 4813976.7 2551983.2 4081496.1 4634734.8 7153061.3 4941654 5496543 5144022.7 6692271.8 7559992.3 5942572.4 6691408.2 26826003.5 14727933.1 3992475.4 7300584.5 7081979.3 3223460.6 7309866 7470363 7917321.9 5265080.2 5610851.2 9876174.5 10519245 9579845.7 3879649 3266668.7 5476433.5 3060074.2 4792288.2 1183679.8 1126761.3 2994565.1 3046642.9 1557796.4 10932709 3280446.3 1592461.6 5298596.9 3595690.2 2344016 5920768 4919068.3 2974394.9 3666492.3 2569033.8 6013423 2935674.7 3860508.9 469139.9 4436765.1 4047839 5963195.1 6354282.6 3417259.3 11579760.3 6273513.5 6463246.6 5811121.4 4780040.7 3673525.1 14872002.1 21387581.9 2502584.2 2241445.4 3094494 5098879.6 8368762.9 2531856.1 5413164 4190401.2 3934668.5 4174028.4 7879734 5872070.5 3522656.4 6760018.3 4144832.5 4603024.4 3530236.4 3667854.4 2654577 2148355.5 7877514.4 6785698.7 3574618.5 3624803.3 7905726.2 8475476.5 5835220 6320247.9 3932156.2 9510954.3 4606100.7 9954070.6 2402646.7 3029255.8 0 5203752.8 2843425.3 3486960.6 4189880.7 7017886.8 4595904.1 3687372.4 7012587.7 3157190.6 1825187.6 13644448.8 4273117.2 276.1113_24.8 C01449;C04424 Queuine;Base Q;S-(2-Methylpropanoyl)-dihydrolipoamide;S-(2-Methylpropionyl)-dihydrolipoamide M-H;M-H Multiple InChIKey=WYROLENTHWJFLR-BHNWBGBOSA-N;InChIKey=UEFURMXXHJCLJP-UHFFFAOYSA-N 276.1113 24.8 3;3 276.2049_210.4 1568611.1 1427623.4 2468218.1 2518054.4 1801486.6 3015291.3 819303.1 2550170.7 2179803.5 5542545.9 3261470.4 1259861.5 1499665.8 760013.6 2172547.4 2750439 1954459.6 3341038.7 1754289.4 5959197.5 4534583 2807400.3 747318.8 1712366.6 3264308.9 2903856.9 2889103.8 1243375 2743605 3382293.1 2407692 3926872.1 6871584.7 1374147.6 1351120.8 3302079 3500402.7 2600554.2 623307.8 2389272.7 954132.7 1540657.3 5957787.4 3610044.7 2363654.2 1749020.9 3975398.5 911602.7 2292713.5 2232036.7 1733286.3 1876873.1 3427799.8 2994572.2 3704173.2 871794.3 5936119.2 4719532.5 1320740.5 4126091.8 3158608.1 2390616.1 395831.4 1577683.5 2051355.6 3839724 1587899.2 1585501.7 2818781.3 2744461.7 2353749.2 3869825.5 875706.9 3512335.9 2830661.7 2945709.4 626975.7 814351.1 3504802.8 3707696 1238120.4 1837609.5 3228353 996408.6 1128766.5 956192.7 1759904.8 1139282.6 5010303.5 1405655.2 3613133.4 1410356.2 5422672 1510970.6 1561650.4 3163580.3 5001533.4 2543994.7 2508718.9 1610016.3 1318885.5 2341286.8 2329122.1 1041700.8 3246157.6 740996.9 3541778.7 2166915.6 5082367.5 3815411.7 1020591.8 2371763.5 2675811.7 1194477.4 2630802.5 1028435.9 5010872.9 1811607.4 2841010 2309104.3 199922.3 3647331.7 3846965.2 2591350.7 2232303.7 4943273.4 2020125.8 2542329.8 996545.4 1540481.7 923898.2 5482626.7 5400707.1 4619804.3 1564377.1 1186702.9 2063599.9 0 2528341.7 3610672.9 2348741.1 2494709.6 194369.6 614738.7 3990639.2 3388946.2 3315949.3 3364601.1 1754834.4 1890751.8 2978618.5 2675362 1558969.9 485634.8 5066299.8 1436845.2 2172306.3 2119879.9 2027757.5 4860432.4 1317318.7 1341612.1 2492133.5 3183581.3 2479087.2 3509158.3 3696043.7 4609836.9 1872975 1521910.1 1599239.7 643554.6 1201804.5 3098671.2 2885834.5 710960.8 5399291.3 2157371.7 4671706.1 2578804.9 2180328.5 430539.1 2436421.9 2494582.3 4269272.3 2396719.8 1885311.4 928061.2 1040235.5 3778319.9 148614.9 1571950.8 3900851 4991287.4 4089142 1577319.8 4055876.9 4227702.8 1870205.3 1888131.1 2765262.2 2564048.1 2797136.6 2856786.6 1880459.8 1794539.3 2769233.9 2051731.9 2515431.7 1601240.1 2359305.8 3062440.9 4303679.3 1917525.2 2287636.2 1298137.2 10109780 1610368 3307830.3 2964075.2 3807046.6 2644733.7 2495623.8 2560844.2 3060742.1 2661908.6 1257801.8 1331482.7 3418593.8 858164.4 2450560.4 1215781.3 3606232.2 2876048.5 0 1741503.5 981008.5 2407532.5 2021641 3372259 1120769 4147814.6 1375926.6 2520039.2 2596435.9 2172524.3 1699796.8 276.2049_210.4 C16300;C19042 Stearidonic acid;691215-Octadecatetraenoic acid;(6Z9Z12Z15Z)-Octadecatetraenoic acid;Kinoprene M_[-0];M_[-0] Multiple InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N;NA 276.2049 210.4 2;2 276.4795_18.9 737270.6 311978.3 2082380.4 538126.9 392690.1 202843.7 180174.4 1434369.5 614378.9 584241.3 116732.2 997878.2 116075.2 1636765.9 71027.1 100002.1 126865.4 484665.7 122307.9 701548.8 117801.7 94037.7 443355.2 450128.9 595197.9 95863.7 78380.6 176161 111716.3 2167034.1 682543.1 144563.4 364227.3 550656.7 998543.9 420387.8 1019840.9 639427.2 94334.4 2272144.3 117513.5 210592 484102.5 1087769.1 1077215.7 110249.6 87710.9 514232.6 1997217 93681.2 517065.4 0 0 0 194070.9 944372.6 92889.6 45033.4 1009640.9 88502.8 50106.4 369183.3 16352.5 487494.6 616344.4 700775.9 1649189.3 36022.1 396384.9 255965.1 382895.2 947746.3 965637.6 1563846.6 0 0 499181.7 54296.1 620042.9 1314117.2 0 1231061.7 31707.3 568789.4 531263 6012.5 8217.5 460989.8 1497367.1 0 2102037.8 425767.9 395839 512802.2 450528.2 655874.9 0 2348896 0 0 0 0 0 1097848.5 109266.7 401165.3 386972.9 1496581.7 1647326.4 128767.3 182231.5 314145.5 1509271.6 1465889.3 2088719.5 126639.8 165199.1 424633.3 487906.3 88928.1 118038.4 211954.2 596535.9 104145.8 468411.3 896286.5 2324342.9 801487.2 231558.3 237787.3 460155.4 1542939.4 136417.3 317727.5 199981 107085.6 501686.1 0 107119.6 284309.7 103181.4 476098.9 304292.5 1102571 153472.6 162757.2 0 0 0 229063.5 251926.9 258486 433432.2 575427.8 302335.7 267293.5 854509.6 296158.9 724690.4 441466.4 827331.5 409281.6 302741.8 298359 1467646 294161.7 265521.2 275370.6 288433.7 308341.1 276667.1 300939 287819.4 250431 266619.1 285124.5 297425.5 276862.4 280106.6 263833.8 506433.7 1495875.7 703199.6 976242.6 247198.5 914949.3 867436.3 744083.7 287678 303935.6 504137 295362.4 773671.6 276725.2 289217.2 2811823.5 3315188.4 626612.5 391104.9 733617.4 15642 0 647125.2 2173676.6 593842.2 955993.7 567789 754695.3 616917.8 164132 82792.3 84584.8 1803223.5 228200.4 213397.9 542596.2 96315.1 78064.7 144001.5 878917.6 197031.3 1407536.2 0 0 75426.3 327119.4 132572.9 229363.7 639194.6 192393 464429.4 74232.2 1454030.6 169494.4 0 88783.2 524104 72888.9 1977729.6 320405 94418.5 680198.8 2156592.2 892078.5 64349.3 518721.5 1181959.4 276.4795_18.9 - - - - - 276.4795 18.9 4 276.7603_28.8 0 3407328.7 4456168 4679508.3 644233.1 0 0 0 0 0 0 0 0 0 0 310936.7 0 0 0 0 0 0 0 0 0 3716426.9 2744473.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867718.6 0 3793984.3 3304377.4 3273477.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3372517.1 0 0 0 1548627.8 0 0 1621515.3 0 0 0 0 0 0 0 0 0 0 0 0 889729.8 0 0 0 0 0 0 6752378 0 0 0 0 3611945.4 3868272.7 3327143.5 3215481.3 2856581.8 4601385.4 0 1983055.4 4660214.8 0 0 3543467.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3669347.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088050.9 0 0 0 0 0 0 0 0 2110912 1408815.6 2950375.2 3457309.6 2312625.9 0 0 0 0 0 0 0 1956958.8 7614130.9 0 0 0 0 0 0 0 0 0 0 0 0 2525543.3 2476337.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656384.3 1417816.7 2251145.4 4505348.2 3175581.8 2889304.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1697970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988879.8 2283166.7 2507021 0 276.7603_28.8 - - - - - 276.7603 28.8 4 276.8327_22.2 95089570.7 34873409.4 66128480.6 69269817.5 96721719.5 107052573.8 109362160.3 92305017.1 104155384.8 89950858.8 124213872.9 115635731.9 109205125.5 95326074.2 111278609.5 103696200.6 106710388.1 98746527.9 107419786 105218553.9 121405438 99464197.1 93146911.2 127879785.7 115686763.5 65766885 64541528.2 87737832.5 120092823.9 118665725.4 101489890.2 95727062.1 118448026.8 94418664.1 97973108.5 108273279.2 108577586.2 112310836.2 101081456.3 103809488.5 113240459.9 95711804.9 104306849.3 89906421.2 85887823.3 108525523.5 100761653.5 88205576.7 65970931.2 58658304 31409944.4 40435471.1 72710958.9 63079244 99169402.5 113868040.9 105237462.3 103847067.2 111385001.9 102154933.4 115750567.8 121077506.6 113253389.6 97794952.3 113431419.9 122244475.4 100736263.6 108503086.6 129918359.2 113776388.8 105296278.8 99886569.2 98542183.8 116673224.3 60968255.7 65324299.8 104019453.9 118827546.4 104883460.7 104835834.2 109246750.2 127650986.3 119580310.8 104346622.4 103708175.9 90325019.1 104990936.7 99542501.8 97402952 90092812.1 108212037.8 92367036 78429891.7 104302797.3 97486711.6 96024416.7 92241560.8 57779622.6 56251777.1 37033788.8 51956845.9 66265749.9 65789469.7 105089937.6 107813838.2 101352444.1 106080363.6 99334936 111697182.4 106438274.1 116351034.5 102266060.5 116624330.6 100567880 111755714.3 99275000.3 121837274 103709625.1 97758642.7 95999216.2 93730119.3 126433169.2 99981731.6 73492764.3 108761923.3 101738681.3 121351605.3 98463558 105572514.5 95721927.6 98243253.4 98981042 111175379.5 101902293.9 97271293.1 103126681.2 102406269.7 60500529.3 101547533 98914226.8 104254051.3 100224030.6 90776452.3 87279520.8 108123509.7 142370856.2 93490463.4 103459853.7 60166521.3 38761561.4 71903906.6 43374273.9 99814580.6 96564006.3 101159870.3 102665085.2 99236114.4 91076774.6 78872409.5 113472148.3 89561163.8 98535705.4 108367349.6 113951565.6 139421218.7 110199315.3 95908075.5 103806215.2 120798459 117816810.2 100683976.2 117185348.2 112722251.4 82243848.6 50889273.6 115112335.5 119740360.5 115128941.3 99274334.5 113775058.6 117064674.7 98647452.8 96209772.4 101675304 86717149.5 93977315.3 105332638.5 85185227.9 111338537.1 110330800 93379759.5 101322627.9 86436075.2 96648606 105195651.7 95426754.3 99041585.7 61789584.3 39143414.7 43399135.1 63538388.5 62406975.8 118093560.6 115301479.5 115710880.4 108004573.4 114834919.9 122631720.7 112112449.5 116693339.3 112886052.6 114034011.3 108598073.3 111251198.9 110374586.9 115842347.2 102089148.4 107375705.4 106958244.6 111204567.7 99294956.9 113880042.8 71065620.6 64700783.2 112954855.4 101960530.4 116877318 107162791.5 101458928.1 109230836.3 108415234.4 80145740.5 95438368.4 95746770.3 61314323.2 93976035.1 90750630.9 96345042.5 105360305.2 102095891.4 104286705.7 96335245.7 86235403.6 57365786.2 55989409.2 42513937.9 96413721.8 276.8327_22.2 - - - - - 276.8327 22.2 4 276.865_36.4 6861595.3 0 0 0 29046529 5330503.5 6259322.6 4829337 6075862.4 5366565 5971247.4 4330701.3 5616682.7 5369698.6 6219108.7 27566171.4 5444891.9 5972423.8 6110058.3 7864699.2 5686958.3 5737684.7 5194082.5 4630441.8 6792469.1 0 0 5350969.3 10338284.5 6631427.9 5963048 5752178.6 4353491.4 4618250.8 4145774.8 4562625.7 26248085 5082843.5 24749652.2 4355141.3 28788790 24797992.5 4828951.2 6414755.1 5334684.1 6574256.5 6782893.3 4582805.4 0 0 0 0 0 0 4202820.5 7074416.3 1553428.1 3858229.4 12351715.7 16409539.1 9863468.8 19132237.4 12945744.3 5738888.5 14366425.8 11252354.3 11029071.6 8807398.2 19580689.1 23026148.5 9508671.4 8889155.5 4713409.4 11508854.3 0 0 5653989.3 11219450.8 4805452.8 20761572.8 6880075.5 28577160.1 13912373.7 927288.7 47725.8 7421553.9 856815.5 8251923.1 13136455.2 3521547.1 5828473.9 0 714533.3 2287292.5 1826350.6 4041207.9 6117741.9 0 0 0 0 0 0 14999005.1 16299401 11010239.6 12936737.4 14903394.7 9098745.8 25563179.9 15814725.1 14361881.1 18297476 10010553.6 16837939.8 8976542.3 5469508 1861034.8 7328010.3 4438016.5 3759595 6574111.6 475092.3 0 7605475.7 3795115.1 4177638.8 1074632 4210945.8 10454893.7 11361619.3 3520336.1 7341356.2 7412514.7 11105351.7 3017425.3 6785954.3 2756135.6 6313043.8 6544950.5 5805356.5 8903619.2 8325520.9 5018591.9 4940653 8052254.5 0 0 0 0 0 0 4164641.7 4434340.1 4646394.5 24998666.5 3969612.1 3937468.4 28979539.1 5718724.2 5615329.7 6123854.6 4717963.7 31766548.4 3769908.5 6786989.1 4675818 5243771.8 5582826.9 5729627 6010163.2 28453937 5505587.2 0 0 5073883.1 8699135.6 10951728.3 7586008.3 9293642.7 7784017.8 6635549.3 5616768.8 4902812.6 5270087.2 4785764.9 6459635.2 4721718.2 9391405.5 6733418.7 6056950.8 5542127.1 5620162 26504155.6 7139941.8 6550814.1 0 0 0 0 0 0 6224967.6 9354869.7 6914742.8 5737119.1 12477429.6 15351225 7114523.2 5540077.7 9192600.6 8803939.6 13967284.7 13206791.7 10921125.8 14880517.8 7840571 10670787 7132793.1 4983715.1 5865834.4 15214062.8 0 0 12938080.3 10543858.1 7139676.2 10327310.4 8188302.7 6362146.4 7792546.2 2478401.3 3305633.9 4215350.4 0 2828976.5 4498366.5 6720188.8 2625074.1 4411095.6 7839290.4 1742403.4 4854 0 0 0 43720377.1 276.865_36.4 C18241 Tetrachloro-ciscis-muconate M-H Unique NA 276.865 36.4 3 276.8745_140.1 0 0 0 0 192227.5 171330.2 333147 325850 0 0 0 394935.4 0 0 354272.5 0 297708.8 337950.6 0 0 0 240422.3 314823.9 278086.8 287475 0 0 0 0 249616 0 289951.2 0 0 0 0 167692.3 253313.4 0 0 211957.6 0 0 241613.9 0 351398.9 472321.3 529260.8 0 0 0 0 0 0 181278.5 0 0 266509.2 251185.5 160578.1 219088.2 215333.2 206447.4 0 204423.1 205814.7 199485.8 228118.5 377685.3 231487.5 287970.1 253590.7 299662.2 281269.2 0 0 305450.7 532172.3 308950.5 456014.9 351754.3 0 569335.4 395970.5 480866.8 288243.3 335703 299372.3 435673.5 0 443494.5 0 279294 305611.3 306984.2 287818.5 367244.6 0 0 0 0 0 0 513463.1 382072.9 398373.3 0 269876.8 410137.1 289961.9 300082.6 473986.2 292100.8 233809.5 400097.7 296148.6 277510.7 202332.4 234753.4 210962.8 319432.3 0 135698.3 0 0 0 525721 184091.6 310393.4 0 360691.3 340470.6 242775.8 385179.1 191996.2 325336.7 429183.6 331787.7 249382.3 287395.7 333873.8 344885.9 241672.8 115042.5 348391.8 482666.4 0 0 0 0 428774.5 0 365956.7 378110.3 428388.8 307995.6 130686 293965.9 0 218570.2 152851.6 270291.3 228424.4 197255.3 433116 434042 330658.5 381606.3 184070.9 409924.1 279835.5 211520.4 212755 0 0 0 288761.9 439438.6 236136 327568.7 448948.6 372765.6 387644.9 208859.6 501055.7 474471.9 341211.3 472402.9 440364.7 294320.8 0 340870 236071.7 214664.8 296888.6 268070.3 247806.4 416938.2 422906.9 0 90355.7 189218.5 379280.6 322411.6 319660 284554.5 320887.5 224129.6 390534.9 346080.9 345497.4 332970.8 706750.4 281519.1 350288.6 313578.7 250909.9 375819.2 436532.2 384552.7 352773.4 355320.4 0 0 361097.8 477818.4 318688 258362.9 267976 459596.3 321186 452991.1 233804.1 349668.2 327226.9 140857.7 380645.2 365638 420189.5 0 378107.8 372662.9 383618.1 0 0 215545.9 281749.8 276.8745_140.1 - - - - - 276.8745 140.1 4 276.9085_160.1 956752 1437378.8 1056120.9 1760652.2 1327064.5 575585.3 1470947.1 932070.1 750963.1 1039087.9 1854397.7 1403558.5 977476.3 525369.1 1280147.6 807774.2 1578421.3 253174.3 1265049 692879.6 740734.6 1288092.4 1100865.8 882538.2 662432.6 960896.2 1481414.9 1109766.9 1467054 848482.1 1006024.4 571005.1 1149217.2 977978.2 1641970.2 753166.5 1344270.6 516187.2 1024035.3 391569.2 1760732.8 881343.8 1288237.3 1930150 818277.2 1684931.2 1947219.9 1750622.3 1180307.7 1193577.5 1181718.2 891444.5 911812.4 1217840.1 744733.7 1299591.5 1251327.7 265536.9 1821618.1 1280004.3 1977946.8 830448.7 1314281.5 1404354.9 1726736.1 1452913.5 677255 1310914.7 1720260.1 271460.9 796072.3 1903653.4 1268067.1 2132820.4 786407.8 933973.2 1103784.7 1035719.7 1378115.1 1510102.9 1434717.6 936932 1829089.1 1273440.3 714230.7 1253481.2 1034672.6 826021.2 1078531.9 1171835.7 1022794.4 1011227.8 643869.1 922969.8 711749.4 1119484.8 605680.1 695848.9 857729 1198332.5 1728480.2 998318.5 1650399.8 1773536.4 1010726.1 1311959.9 1359816.8 1402518 749342.7 597617.1 646249.6 660930.2 1177959.2 678874.9 1003756.5 1172803.8 1990348.1 1495075 1031721.7 730411.8 268786.6 1108245.6 497356.4 1783719.4 990130.9 1323460.8 1514718.4 1507579.7 1059248.1 1467186.2 1583283.6 1506901.2 1012085.3 805655.2 899017.2 713028.4 1183639.2 0 1488674.5 1702393.9 1399237.4 473094.2 1068913.8 1277525.5 1197479.8 1178960.7 766179.1 1008381.3 717425.9 2014805.4 1180181.3 782793.9 1440489.9 1244570.7 848904.6 1551879.5 1118312.5 792476 537601.4 2056996 1512495 1123913.7 1259368.1 1465434.1 1502686.2 1321638.8 728004.7 1558338.3 1489447 868655.6 1135838.2 1146301 0 1402893.7 1378519.4 994749.5 1102961 1328738.6 1327509.7 1361886.4 979658.9 1001920.8 647294.2 1270009 1093620.9 734173.7 516315 1462693.7 1386911.7 941453.9 317493.5 1092329.3 486771.5 672230.9 675062.4 1199925.7 1412080.8 1318173.4 1294951.5 1359769.6 650511.1 693666 737478 1296675.2 625408.7 2016762.8 1075055.3 1383556.7 2074402 1299748.1 1392320.8 1336601.4 1822707 1415377.1 1291744 650284.9 1475154.4 1050483.5 1402502.2 1490590.2 964145.4 1246483.7 1654564.3 1418521.6 1457831.3 1314974.8 858415 1320715.1 913503.7 1535936.5 765421.9 1189154.7 1447103.9 588367.5 778736.6 1265626.3 421899.3 227650.4 686765.8 795179.7 830487.8 706788.8 934120.3 1370010.2 721885.3 1103413.6 819996.3 276.9085_160.1 - - - - - 276.9085 160.1 4 276.9409_27.9 0 3625101 2651439 1991198.1 1917159.2 807211.6 1936743 5723617.7 5753664 4598076.5 0 0 2134534.6 0 0 0 0 6836691.6 506133 0 0 0 0 0 0 2002138.7 6177637 0 0 0 0 5124766.3 0 0 0 0 0 0 0 1426267.7 0 0 765410.5 439288.1 0 0 0 0 2000706.3 4959670.5 3756623.4 5696258.6 2372347 2405527.4 4548762.4 4288191.6 0 0 0 0 0 0 0 1888808.7 0 0 1850870.6 0 0 1076374.8 0 0 0 0 2081074.3 1569481.7 7325132.6 0 0 0 4145694.4 0 5402711.8 0 0 0 0 0 0 0 0 5015131.4 0 0 3705645.2 217953 0 1079559.5 728910.7 4674340.8 6235924.1 2916661.8 1762676.4 0 0 6277313.8 0 0 2265834.5 0 0 1826621.9 1462913.2 0 0 0 0 0 3500172.3 499766.2 1741396.2 0 0 1659907.7 0 0 0 1266508.8 0 0 0 0 668657.1 3807057.2 0 0 0 0 0 0 0 0 0 0 5472930.3 0 2186535.2 2095527.8 6105048.1 5181947.9 2928074.9 3863823.9 5361118.9 0 0 0 0 0 2496335.8 1437642.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1347401.8 2810576.4 0 0 0 0 0 29960.1 0 0 0 0 1193745.8 0 0 0 0 0 0 4095204.9 1148074.1 0 0 3627113.5 2701268.4 4096328.9 6937116.5 2479900.2 2723550.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1528525.4 2936176.4 3057843.8 0 0 0 2917119.8 0 0 0 0 0 933741.4 1524048.5 0 0 0 0 0 0 0 930941.6 4072701.9 3217670.1 4129213 1252155.3 276.9409_27.9 - - - - - 276.9409 27.9 4 277.0038_51.7 0 107580.2 0 0 2435111.4 0 268115.9 0 0 0 0 0 0 234722.4 0 0 0 0 237768.7 137690.7 0 261891.4 1541367.8 177067.5 117920.3 0 0 0 280441.8 0 0 0 0 0 518198 0 190255 186493.3 0 134068.7 0 141986.8 0 0 0 0 0 0 0 0 0 0 0 0 1036560.3 0 0 0 0 0 245192.9 0 0 0 2296810 0 0 0 0 125233.8 176009.8 163102.2 0 0 0 0 176424.5 0 0 0 0 0 170409.4 0 0 127371.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136491.4 0 0 0 2152833.6 0 0 0 233453.9 0 0 0 0 209064.5 97379.7 0 0 0 335029.8 166030.8 0 0 0 0 103638.9 0 561379.4 0 202091.2 0 0 0 0 0 0 0 0 0 0 0 0 238827.5 0 0 0 0 0 0 123771.5 0 0 0 624824.7 0 0 0 0 226067.4 1210656.1 0 0 0 0 221033.9 0 0 1018662 0 332400.1 0 0 0 0 179071.3 330832.9 0 0 0 0 0 0 114514.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130631.7 0 0 0 0 0 0 105099.3 0 0 0 0 0 220423 0 1604863.9 0 0 0 0 0 0 0 0 713064.2 234052.2 0 0 0 0 0 0 0 0 0 277.0038_51.7 C19557 Treosulfan M-H Unique InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 277.0038 51.7 3 277.0171_56.7 0 0 0 0 0 1009301.5 514777.3 0 1028060.8 1200601.7 0 524226.2 387543.8 930127.3 1086311.5 318853.1 873172.8 637294.8 0 684616.4 700936.9 756671.3 998376.8 0 1135714.1 0 0 0 1019273.5 0 0 371064 0 461885.3 289171.3 0 0 682026.9 0 0 304749.8 972995.2 480654.8 471453.7 0 522963.3 896898.8 0 0 0 0 0 0 0 382811.5 395337.5 0 480740.9 771336.1 342994.4 942794.2 0 320857.5 14961.3 1083099.4 21472.8 135670.9 64384.3 363046.6 673336.5 0 661471.8 0 1925977.6 0 0 864253 2107679.6 474595 633871.1 743063.4 1255212.7 286669 906260.4 637953.8 989630.7 384213.4 0 322318.1 460821.5 1478166.1 601637.6 606191.6 1168225.2 1379477.5 729918.2 1453418.5 0 0 0 0 0 0 708440.3 849260.2 559401.9 716019.3 641782.7 760124.8 932440.2 615272 716553 1148962.3 527597.3 0 485349.7 0 0 871793.6 870433.8 0 0 535462 0 812353.3 701628.1 530709.7 777302 0 1193332 878722.3 0 408327.9 769079.7 509619.4 0 534253.4 603140.8 785338.7 1347094.5 0 1313841.2 0 270394.9 0 3424926.5 0 0 0 0 0 0 0 0 339947.1 0 0 0 0 412304.6 0 0 0 677907.2 0 488111.1 0 511561.1 0 0 503705.2 1283579.5 0 0 0 0 0 1217934.4 821971.8 996327 0 0 656131.9 527923 1016777.2 378167.5 1695972.9 335408.3 1706630.1 465936.8 363152.8 260878.4 1305615.9 120209.7 1440488.1 284241.2 0 0 287522.1 0 0 0 0 0 722021.7 0 0 0 1627763.3 0 82835.2 839380 0 1005636.5 632909.7 0 1680951.8 788501.7 0 638509.8 0 802247.7 0 0 864938 993716.8 0 460825.3 810504.1 790157.5 1108240.9 0 407016.1 821419 921112.8 316850.8 1029760.6 708273.8 0 0 1113742.3 699054.1 0 0 0 0 0 277.0171_56.7 C14585 4-Chlorochalcone;3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one M+Cl Unique NA 277.0171 56.7 4 277.0234_37.2 1969548 0 0 0 1518868.8 1215824.3 1809101.1 1005328 2844729.3 1442778.5 1819577.1 2024549.5 739587.5 954822.6 1806829.7 1750190 1460257.9 1222872.8 1447134.5 921951.9 709452.3 1293977.4 959210.1 2620678.8 1182368.9 0 0 1872950.7 2150454 703825.3 1465418.7 611572.3 688745 548586.9 0 1042919.2 0 631135.8 801773.6 1406770.1 1912819.7 1875619.6 2662054.4 1523712.3 1075324.3 1747921.4 1213260.3 0 0 0 0 0 0 0 1287426.4 986497.8 1117391.9 999731.9 2624456.4 2921045.4 1277848.4 2947269.2 2407853.8 1906304.6 2713223.2 1449566.1 1245952.5 2392809.3 1703675.6 1711677.6 1301596.8 917723.3 0 894324.3 0 0 1060019.6 1882367.4 1017430.5 1869243.3 1265198 4573891.6 1176895.9 1175017 989940 1428151.9 820166 1686266.2 1079140.7 1080314.4 1292876.5 914732.1 823198.3 755679.3 667900.8 1493692.7 998317.9 0 0 0 0 0 0 2918194.8 1479693.2 2499194.1 963224 582924.7 1172038.3 2108563.2 2566019.5 2853273.8 1498338.9 1412668.5 2834688 784350 0 1047807.9 1053107.6 349101.9 875795.8 585869.7 0 0 998090.8 828886.7 1958035 572959.6 1385036.5 2035144.1 1715095.1 1703811.1 846754.8 2176636.1 751416.8 1362011.9 1799334.5 0 881756.2 1157949.7 1189102.1 1085719.2 2133390.6 953835.8 803069.7 1607255.7 0 0 0 0 0 0 0 612714.9 1209665.3 0 1393285 1202083.6 0 904532.6 0 0 725017.5 578385.3 0 312049 0 1240906.1 1182662.6 1482620.1 1654105.5 426278.3 1433703.5 0 0 616552.4 1403504.2 3174406.8 961601.2 1999651.9 1613490.5 1474155.6 1842147 2405933.9 1126314.4 0 2224694.1 1516908.1 3346287.4 2122915.2 1175440.3 1398510 0 1467306 1328959.3 1305100 0 0 0 0 0 0 851924.7 2096644.7 1798837.9 1785221.8 2750404.3 3151380.8 2237219.7 963603.9 748881 1191600.2 1312322.9 2558664.2 1163909.6 3208541.6 1522725.2 2100721.2 614909.3 1015236.2 628011.4 1403899 0 0 1658762.3 1372983.9 1603209.8 2506916 2491932.8 902328.6 1022679.1 0 625575.3 895803.3 0 658846.6 643365.7 2034828.5 633730.9 613218 1378652.7 706638.1 818323.1 0 0 0 922369.5 277.0234_37.2 C18687 Ethoprophos M+Cl Unique NA 277.0234 37.2 4 277.0584_68.2 0 35299114.5 107247222.1 148618780.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152614018.1 158304323.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153478706.4 149288916.6 38629342.1 49241948.6 187077255.4 171415368.8 863012.1 986187.6 921268.1 878213.4 0 0 1479626.8 0 0 0 0 929670.1 0 0 0 0 0 852945.1 0 1055270.1 170720664.1 180007943.5 1015766.8 1059115.3 1043201 875663.9 2166545.6 0 993522.1 705477.1 889129.8 932248.9 953464.5 1003636.3 0 912109.6 1422621.2 1338887.9 1955818.6 807086.1 842706.9 833367.6 860209.2 170459985.2 170558448.4 50146060.2 47268213.7 175523593 175178020.9 0 0 0 0 2101436.2 2228479 0 0 0 0 2068260.6 0 2162122.7 0 2221733.6 0 2126831.7 2171605.4 0 0 170061757.2 2266576.3 2273513.8 2066642.7 2343502.4 2167764.2 0 2811409.4 0 0 2193088 2209373.6 2600260.6 0 1972238.3 2217649.9 2338454.6 2242325.2 2109216 2196177.1 2043317.4 0 2150464 208268932.3 188307195.2 54037787.1 49546744.7 177049822.1 165272270.2 1916862.7 2029375.7 0 1804082.9 1739038 0 1763163.9 1687359.1 2063346.1 1910898.1 1990563.2 0 0 0 0 0 1954406.1 2003295.2 0 1886480 1854135.2 162882766.8 165845875.3 2079232.6 2030946.5 1824664.9 1923495.8 0 1951962.6 0 1993439.2 1989189 2184521.1 1933668.8 2021344.1 0 0 0 1903241.5 1916165.3 0 0 2053463 1925159 231415252.7 144259061.7 32873352.1 41445109.3 170961905.7 180038642.3 4089807.2 0 0 0 0 3865648.5 4019434.1 3905296.4 4055553 4009236.4 3919524.4 4040671.6 4054590 4081345.5 4450537.2 4530648.3 4256736.4 3969773.9 4157290.9 4327335.8 190820587.6 179071446.9 4239334.3 4061278.9 4045943.2 0 4292253 4116941 4136361.3 0 4249484.1 4259343.3 3964005.2 0 4398293.2 4060743.6 0 4068939.4 4055767.7 4202287.6 4127973.8 199681446 191738123.9 52996306 3952108.4 277.0584_68.2 C00214;C05841;C08995;C15341;C19431 Thymidine;Deoxythymidine;Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;Aurasperone D;Fluorofelbamate;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol M+Cl;M+Na-2H;M-2H;M+Na-2H;M+Cl Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;NA;NA 277.0584 68.2 4;4;4;4;4 277.0595_182.4 0 402583.2 357216.6 339191.2 0 0 0 0 227271.9 0 0 0 229383.6 244288.6 0 0 228668.6 0 408977.3 0 0 0 0 0 256050.3 220049.9 248292.2 0 0 0 0 0 135914.4 252137.4 0 0 0 0 0 0 486495.6 177959.4 484166.7 364156 488344.2 423917.6 282253.4 355019.3 364353.1 355396.7 251336.5 266966.6 319350 318133.5 397801.8 276272.9 309368.8 375564.7 136458.1 321206.6 171618.8 0 0 0 0 367905.2 164291.6 0 250495.4 0 0 311378 0 370568.8 308493.3 422330.6 445536.3 333156.1 338177.6 559171.4 115333.6 0 259575.3 0 261119 353740.1 367617.1 384165.3 0 368402.2 0 251712.3 404774.1 305100.4 564483.4 151803.9 350100.2 307272.9 390693.5 354473.3 339268.6 393931 306198.9 335616.6 0 0 0 353324.9 319870.7 0 0 0 0 386277.7 0 416418.2 299918.9 452396.1 0 145283.5 332165.7 0 0 405484.2 487125.9 424931.1 119739.1 340010.1 367533.2 114094.3 172010 0 0 330809.9 477094.3 0 0 278709.4 344307.7 205197.2 203832.1 465193.1 325075.8 291247.8 0 394231.5 382084.7 358565.1 268971.7 380410.9 373820.2 165634.4 289081 326660.7 0 371603.3 487593.4 0 156935.7 0 230721.2 396959.9 321400.9 0 0 0 0 207723 369492.4 466389.6 0 147771.2 342722 415646.1 390039.2 281187.9 402777.9 487339.2 276938.2 171917 0 345696.3 432357.3 343003.7 385585.6 410942.6 477747 242227.9 313879.5 0 389223.9 310466.8 229606.5 0 254254.7 392987.9 364408.9 226980.9 94636.3 220484.8 343644.6 261381.6 233858.9 0 244771.7 0 0 239103.6 400212.4 426083.2 224922.7 282326.7 413968 324340.6 364496 305142.3 0 393803.3 319506.6 266296.8 443833.4 295294.3 429632.6 449011.5 277045.5 217530.8 360947.7 118767.7 324120.9 495968.3 400975.3 0 192020 342041.3 271027.3 235237.9 225252.6 279800.2 0 228588 283486.3 267637.5 377904.2 481990.8 471133.6 314546.7 643018.2 277.0595_182.4 C00214;C05841;C08995;C15341;C19403;C19431 Thymidine;Deoxythymidine;Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;Aurasperone D;Fluorofelbamate;33-Dimethoxybenzidine-44-diisocyanate;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol M+Cl;M+Na-2H;M-2H;M+Na-2H;M-H2O-H;M+Cl Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;NA;NA;NA 277.0595 182.4 4;4;4;4;4;4 277.1127_36.5 3993559.5 5968684.5 0 0 5505132.3 4393627.2 2995769 4526598.3 0 0 0 0 5829830.2 3184507.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3993183.4 0 0 2061170.6 0 0 0 4144485.6 4034364.2 4003524.5 0 0 0 0 0 5186024.6 3785843.4 16954087.9 0 9575305.8 12122471.3 1776374.5 2178990.7 6930402.5 4559522.7 15907072.1 3671693.5 7065201.1 3339433.1 3316803 0 7881840.6 5292851.5 0 0 6984796.9 3361559.6 0 3906289.5 3023088.6 9136176.4 4194936.2 3407299.6 14835167.3 0 5032162.1 3074743.9 3246620.8 3716873.9 3022060 3758312.2 4470039.1 2456580.2 8573568.9 7447322.8 2955289 4961483.9 5591773.5 0 3404336.3 3506316.2 3905479.1 5164950.2 2814418 510219.4 6809624.5 0 0 9507734.6 8013374.8 0 9772450.3 4345141.6 0 0 3405210.8 4360899.5 0 3110325.9 4814619.7 0 3846350.6 4798909.8 0 4218772.7 0 0 0 3055256.5 5947655.1 0 0 8393768.5 3679388.7 5403546.8 4025423.3 3886128.2 5156469.8 4744208 0 0 0 0 3630447.3 0 0 1673952 9365626.9 3403409.5 3856078 0 7570627.7 8676001.4 3371498.4 3559236.8 3870760.1 0 19557010.9 8716798.1 0 0 2490636.6 12231598.6 0 0 8429160.4 0 6612438.7 0 452081.3 4134621.7 0 0 0 5515160.1 0 0 0 7337876 3865525.4 3453327.6 1015045.6 0 0 5220951 4459092.2 0 0 0 0 0 3563992.6 3787420.6 0 4886262.4 0 3774882.5 0 2613745.6 5276555.7 5839147.6 3233011.2 0 3221892.5 3388921.3 0 14967035.7 9021923.9 9056400.5 0 0 0 9451238.7 4601791.2 0 3688503.7 6492562.1 1550680.5 2521795.2 6070578.1 0 0 4276865.4 0 3834457 0 0 0 0 4149389.3 2194439.6 0 16574306.9 3639878.6 3348834.7 4408470.5 5019745.6 3790054.8 4372697.5 2571727.4 3780906.5 0 0 0 6104754 4576693.8 9430084.8 0 6523606.8 0 0 9653460.9 0 0 7714491.3 4633080.2 277.1127_36.5 C17230;C17231 2-(7-Methylthio)heptylmalic acid;2-(7-Methylthio)heptylmalate;3-(7-Methylthio)heptylmalic acid;3-(7-Methylthio)heptylmalate M-H;M-H Multiple NA;NA 277.1127 36.5 3;3 277.1324_223.7 4873451.2 3641661.9 4096937.4 5848125.3 4734443 6044654.5 3112648.5 2754917.7 3878607 15174639.9 7679112.7 4963993 4799548.3 2590431.1 5481755.8 4269207.9 5125593 4780536.2 4049050.8 9893346.5 21138691.4 7010429.6 1209284 4392840.4 4579631.2 6467890.4 3833229 4240385.1 3998724.9 8274375.5 2780793 5541281.2 16588298.2 6726271.9 5011333.6 7132924.7 7731100.9 5603367.9 2886194 5599348.6 1540958.3 4998689.5 13869515.5 6200586.6 7804221.8 2686531.3 9365508.7 3191780.3 4747128.2 5593481.6 4294886.7 4104485.9 7642546.8 7332811.4 7149104.6 3563945.2 10232561.2 12773999.3 4561899.1 2768156.1 5286290.3 7374418.7 1937748.1 3624410 5094332.9 8205986.5 2405117 1868457.2 2656650.1 13597991.4 7082173.8 9763131.3 4678093.2 3096209.2 4170387.5 7174051.8 849337 4130027.7 10771699.1 6787347.8 5637362.2 961970.3 7686814.2 2402655.5 3907296.8 1456370.4 6378817.9 1687953.9 5485894 7579002 5127920.1 6722433 8513453.8 3710462.7 5012670.2 8910203.6 18032138.1 6646353.6 5727829.4 0 3031183.3 2589845.2 2373415.8 2380991.8 16227556.5 3645608.2 8406748.2 5297100.3 15319528.4 9707793.3 3606029.7 5139700.5 9895382.2 4688635.2 13315289.1 2153185.4 13251902.4 5614138.1 4892002.6 6258718.5 309046.7 6084620 7886254.4 4955403.1 6299365 10433344.7 7035871.8 4573929.4 5811744.1 3789829.9 1585100.8 11235570.5 8139645.8 7057396.2 3985354.7 2999481.1 4470364.4 0 5664822.8 7050693.2 3542710.5 6404956.9 541239.7 895190.1 7340527.3 9539285.3 0 0 3522262.9 0 5791864.4 5735801.5 4071314.3 1428801 15922497.2 3248673.8 7152714.5 4551755.5 4171487.6 8385245.1 3364126.9 3795432.1 5781166.2 14831733 6548366.8 11163659.4 11361662 11840655.4 3715245.3 4694619.3 6894931 2168394.7 2243234.5 6042547.4 5734313.2 1671380.4 14348941.6 2365043.1 5492864.2 5035477.7 6397752.7 1367767.8 5726509.1 8906281.5 10410256.8 4597608.4 4002590.4 3537675 1120488.1 6039874.3 195708.6 3455873.6 8122518.9 7653353.9 8483110.8 2495361.4 7173297.5 7781785.3 2255035 3279619.5 4972828.2 0 4793833 9660843.5 3597709 3629230.8 8091454.1 3741062.7 3659282 5091527.1 6750377.9 8489857.4 7411679.3 3331577.4 6792670.8 4628515.5 24270705 4210827.3 4608119.8 6846758.6 10393280.2 7043556.5 4612954.9 0 9904660.1 6436234 3401624.2 2801222.3 8395596.5 2448683.7 9616652 4744934.1 3872688.5 7049676.7 0 6663168.5 1473230.5 6451868.3 5641500.1 8954270.3 1562606.6 6285647.1 2207235.5 4744157.6 0 3069823.7 3313204.7 277.1324_223.7 C03001;C07424 N-Benzoyl-D-arginine;Pentoxifylline M-H;M-H Multiple NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N 277.1324 223.7 3;3 277.1444_292.6 1872831.9 2401904 10492271.9 10621178.5 1226806.4 1035371.2 1404802.4 845710.1 2613617.4 1389925.3 1895182.8 824251 1494028.5 833396.8 1769421.9 889546 764464.3 699198 1364990.6 1506352.8 795901.5 608811.1 416533.8 1016503.1 1721798.4 10318561.7 8859716.1 1600561.6 1748360.2 1146202.6 1337102.3 1325570.5 1005380.6 828503.9 1150182.2 423048 1524432.8 747409.9 1530804.6 681591.9 829788.4 1865886.8 1688400.5 1161241.6 305114.8 425616.5 1896958.4 1981419.6 10205571.7 10110631.1 3539565.7 2766875.6 9113678.4 14638842.6 1446436.6 1079968.6 2499813.3 1583010.8 650575.3 1335239.4 1103414.2 1134319.1 1518051.7 899053.8 729240.5 1223980.1 658931.4 850104.8 1619010.6 2306169.3 1258459.1 1012284.9 765836.4 1594696.3 8830809.7 9604151.4 990380.5 989073.4 556792.8 802843.3 838809.4 1781686.8 1495038.4 828614.7 888213.8 958639.5 817264.5 839492.6 953385.2 998155.2 819798.2 1605264.1 784750.9 1319089.5 838515.7 1438572.1 1005496.1 9852111.9 8947139.7 3314807.4 3036899.4 5662000.8 7966033.2 1472987.6 2044702.2 2118469.1 1641505.5 1660298.3 1655015.5 1389313.4 1209418.3 1150210.6 1118514.6 1546089.9 1039142.4 1137541.7 1182242.9 985207.8 802426.6 1456971.4 948902 1582840.8 1436559.9 15892054.1 2221784.1 1506306.5 1156499.8 926922.4 1475710.3 785999.3 972719.9 2004074.5 1304100.3 1786086.8 1442227.4 1301671.5 1588636.1 1661109 947669.9 983397.4 1437467.1 1462857.5 908514.6 1130792.2 809532.2 988800.5 4861066.9 16218830.9 3392317.9 2092280.8 12229985 12324585 868769.4 680304.9 1001840.2 1063439.5 682711.9 841051.6 874733.4 1296425.6 717991.9 682483.7 730614 784166.1 1478787 2069841.9 561821.8 882558.6 1717509.9 853556.4 1741723.5 926068.8 725870.5 8016810.5 5728981.4 988237 627869.9 854272.1 1529074.4 2040293.3 1813617.9 838374.3 1710008.5 2596418.2 1104755.6 1628464.6 959815.4 2195141.9 902966.2 2415298.5 900536.9 914552.8 2121452.9 1818757.6 1602714.3 1314897.2 13431668.4 9392072 1803566.6 1465382.8 3931710.5 13063120.1 164608.4 548586.7 595078.3 868154.9 626520.7 1269569.6 1381858.3 542490.7 967426.2 1694415.1 1307358.5 508352.5 1419512.5 703374.8 1981983.3 1763529.7 445518.5 941494.4 1484972.8 1581074 8128330.4 13493746.3 3374907 3130230.3 573016.9 603242.1 2700314 2209512.8 1278752.4 649281 1210506.1 877277.6 1871203.2 1985373.1 460848.3 1255699.7 1535443.9 1708813.4 464807.8 2188364.6 1280042.8 7245640.5 12225969.2 1818443.9 1931432.6 277.1444_292.6 C03343;C14214;C15205 2-Ethylhexyl phthalate;Dibutyl phthalate;Di-n-butyl phthalate;Dibutyl 12-benzenedicarboxylate;Diisobutyl phthalate;DIBP M-H;M-H;M-H Multiple InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N;InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N;InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N 277.1444 292.6 3;3;3 277.1809_123.9 373411.3 1983015.3 20175694.5 0 162328.3 0 0 79737.6 0 0 0 0 164121.5 79705.7 0 0 97582.8 136578.1 0 113911.5 0 0 0 0 150329.3 365137.5 7380984.5 1072710.6 0 0 0 0 0 46604.2 135728.8 0 0 0 109036.9 0 398475.6 0 0 0 111605.7 0 0 357732.4 13556209.7 0 1275430.8 2323304.4 0 1402379.1 0 761163.8 0 0 709043.7 840878.4 0 0 0 1146588.5 0 0 879677.9 704824.2 0 0 0 0 0 0 1292281.6 1239183.8 761765.1 0 0 0 0 0 1070650.4 0 688416.1 666964.4 0 0 0 0 0 0 709790.9 0 0 756555.8 845135.2 0 18692286.1 0 978966.5 14740389.2 12496290.8 0 278315.9 0 0 0 0 0 0 0 0 0 315488.5 293804.5 0 0 120984.4 0 0 0 0 295748.2 0 193559.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41862.9 0 0 147766 14804447.6 12360170.4 2042635.2 3331378 0 16551666.3 417310.5 358971.9 509418.6 683883.1 328077.3 0 0 0 398084.6 417006 335924.3 604961.7 0 0 0 0 699562.9 529833.5 523607 299864.4 413018.8 0 21903620.1 382951.7 0 0 0 0 0 0 628344.5 0 398381.9 356218.3 491465 0 0 0 470608.4 396296.9 0 637025 343805 336619.8 0 6949977 1787424.7 416309.3 4043664.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17327110.8 11755754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13528203.9 1814940 0 277.1809_123.9 C10482;C16792 6-Paradol;3-Decanone 1-(4-hydroxy-3-methoxyphenyl)-;Panaxytriol M-H;M-H Multiple InChIKey=CZNLTCTYLMYLHL-UHFFFAOYSA-N;InChIKey=RDIMTXDFGHNINN-UHFFFAOYNA-N 277.1809 123.9 3;3 277.1884_224.2 0 0 0 0 0 0 765218.3 800469.6 0 0 846928.9 1456709.8 1079109 0 1686530.5 3786127.2 0 0 2729293.5 0 5058585.7 0 0 0 0 0 0 663432.8 0 0 0 0 3573026.7 2185518.2 2811706.1 0 2539103 615281.8 1666022.9 2055953.4 0 2079641.2 3103404.9 0 1340555.5 0 0 892112.4 0 0 1311987.1 0 0 0 1751335.8 0 3119398.9 0 0 0 0 0 3139227.7 0 384514.9 1697788.1 0 0 935398.6 0 825836.5 4815712.9 0 2831489.2 0 0 798703.3 1144404.3 0 3800953.1 4098894.5 1318095.4 1198867 0 1479486.1 1724157.5 695471.3 0 0 1556549.2 0 1095155.2 1574676.4 0 0 1902630.9 3781503.4 0 0 0 0 0 0 1227938.5 2713727.8 0 1810319 1254768.9 4207432.5 2668384.4 0 0 2228374.8 948792.4 1818988.2 0 3904656 0 0 2578981.6 0 1644260.6 0 0 2513085.3 0 2112820.6 1054832.7 829322.3 0 0 4127024.6 0 0 0 0 0 0 1028720.9 3624155.6 0 638870.7 0 0 0 1687198.9 0 0 0 0 0 1330406 1043243.8 0 0 0 0 0 993824.3 1133676.6 0 5692063.7 1534746 1740099.9 1077925.7 0 0 0 0 3498934.7 977471.8 3678522.6 3909076.7 0 0 0 3241546.4 0 2567165.1 1347231.2 587943.1 0 1017782.1 1813569.8 2511855.1 916961.4 1522159.3 3343684.8 0 1347731.7 0 774316.9 2169308 3034570.9 2892236.9 772773.2 0 0 0 0 0 0 1144089.5 5398555.2 2032910.4 0 0 732356.7 0 1654471.5 1990339.1 0 2462415.9 958447.3 821746.4 1307616.7 0 0 1445827.5 1467506.7 2119961.4 1224588.9 0 0 0 0 0 1153854.7 4290561.2 0 0 0 0 1977861.1 0 1480151.8 0 1949984.2 0 2214459.3 0 3615678.2 0 0 0 0 0 277.1884_224.2 - - - - - 277.1884 224.2 4 277.2095_221.9 502944.5 2714995.2 0 0 0 498887.3 441070.6 0 0 0 0 0 557988.7 0 0 0 0 0 0 0 0 579544.9 0 0 608289.8 622066.1 0 485772 634804.5 0 0 659087 1710948.5 781089.1 0 1100597.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683511 409260.9 1233346.1 1159476.5 391570.3 718395.4 841039.1 0 0 0 0 1595447.1 0 343667.1 0 0 0 1822560.9 0 2309849.4 0 0 153730.3 420362.1 995613.6 1363776.8 686743 885254.6 0 592183.8 337733.5 153707.7 0 0 525070.3 0 474952.8 0 861306.6 0 0 473479.6 1200571.1 0 0 0 0 0 0 470730.6 0 0 0 0 1610226.9 0 0 0 0 0 0 0 0 0 0 654154.9 0 0 0 0 0 0 0 0 0 0 0 2279864.6 0 0 0 0 0 0 0 470469.9 0 0 0 0 0 0 0 0 0 0 0 533230.9 0 0 0 0 0 0 0 1791921.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550468.3 0 0 530671.3 0 0 166671.6 778224.7 0 0 0 0 0 0 0 0 1015679.4 0 1565155.8 0 0 0 0 0 512972.4 0 0 752947.3 0 0 0 0 0 0 0 511627.8 1329225.2 0 0 0 1065493.5 0 0 645459 851114.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705786.7 0 0 0 0 0 0 0 277.2095_221.9 - - - - - 277.2095 221.9 4 277.2172_225.5 547921986.7 455664113.4 670779111.4 660639749.8 523507366.6 701172071.2 334324851.2 501216038.7 1023045732 1928357874 963275059.4 548729131.1 538340843.6 367153255.2 620680253.9 722337580.6 607115892.5 777278071 721338649 1681814828 2514015152 894134062.8 334166322.4 531303102.8 776057521.7 790060687.4 756858289.6 576781241.7 966597200.1 991414257.4 764771467.1 734452942.9 1990504004 982265098.6 409700513.4 1043189442 959675957.3 668649120.5 324281479 943576105.7 164095704.1 828199266.7 1765488809 1031253777 956878423.3 450064316.5 1064968165 481486965.7 667987391.4 643250667.8 515961433.8 419633520.9 779078386.6 747775077.3 793555242.5 401669415.9 1644513521 1392019930 469378525.7 1161817436 733184729.6 1068071053 248371983.5 399361967.7 557223255.5 1499232144 297540728.6 390517439.9 1235676847 1605443387 970105160.8 1546408906 494856847.4 1621006163 771305466.2 792174413.8 102722485.1 425123911.8 1125493542 1319913095 935942914.9 663810426.9 1046423437 459729253.9 414231459.3 167807786.7 661903809.8 198783194.1 1006918515 799440435.1 536573642.4 707211218.3 867091947.5 671011059.8 848378286.4 903808672.2 1885766701 671887143 638189737.4 371508314.8 453078852.6 665581127.5 664269409.1 352418984.8 1878150077 653099175.2 1007337911 666840765.7 1800186630 1232615105 473915976.1 644812898.9 1180502386 617664475.2 1815698562 344987334.7 1604204562 732492541.7 807847047.6 933448450.9 123154737.5 1205676041 1021415393 667334926 1202252122 1536392828 716645438.9 638150054.7 766127591 565776989.7 286196821.1 1767969144 1071576818 930967576.9 583296347.6 456332611.5 637262756 247831463.6 778810232.5 1175237930 476418561.4 792806206.2 156377525.6 191353444.6 893444338.9 1134280075 814256598.5 796115931.2 471292596.7 471339490.2 692323487.1 696212290.2 518333595 223057752.9 1185983788 431320442.5 881891085.3 588236101.8 525468832.1 1132168583 452971787.2 498769158.3 730733305.6 1757862535 847998864.8 900111768 1395399516 1459913888 547150876.1 627426567.9 904858291.1 341113250.7 358024697.5 793519933.8 782251130.1 290583567.2 1782957317 451456775.1 1677632265 722388979.4 871717307.2 260138013.1 760333916 1191339627 1471443968 665050368.9 580865232.2 534820012.6 322633258.2 1129422744 105806976.6 498815531.9 1417694442 1727738689 1386191939 409851436.3 1058477394 699466802 431361294 430284658.7 682434356.8 632552889.1 985959361.2 1207249424 542120423.1 575151930.9 1008181333 573034281.7 541886257.7 685413800.5 879202682.1 1527983463 1047401162 498801206 940812976.6 616065918.6 3088042697 688710547.4 776424534.9 860105460.5 1294164187 905113424 619765236.9 631965429 1264593058 837990103 453653458.3 502989367.2 1090368794 403710086.1 1242929301 666422533 670038652.2 920140155.1 361209056.9 864355847.7 198226364.9 864981964.4 786608876.8 1160992689 229645983.8 1114396549 508648533.1 652419419.2 646785602.9 437841461.8 471731476.4 277.2172_225.5 C06426;C06427;C07289;C08315;C08364;C15201 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N;NA;NA;InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N;NA 277.2172 225.5 2;2;2;2;2;2 277.229_77.8 0 39560078.1 168847174.2 170074151.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165983357.4 169324188.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167494502.9 156498158.6 51307424 40739697.4 168198494.2 158287618.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172302084.4 173775165.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169354272.6 166902487.8 41440243 50757399.9 159462754.1 167930410.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168805270.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207154564.3 201291167.7 56133822.2 54077386.3 163960175 165133976.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164705243.8 153684449.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224333659.6 137881169.4 41445643 39829572.9 168233375.5 162085246.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161877201.5 165804781.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174810272.5 171438793.5 46152237 0 277.229_77.8 C00823 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol M+Cl Unique InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N 277.229 77.8 4 277.2463_224.2 2045815.6 0 0 0 0 973151.8 0 0 0 0 0 1558225.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4843542.9 1151922.2 0 1521602.6 0 1253445 1379332 0 0 2678802.2 0 0 0 0 0 0 0 1243469 0 0 0 3536259.5 0 4404974.7 1967209 1317589.3 0 0 0 0 0 0 0 0 606897.2 0 0 1278680.4 2053660.5 0 0 0 0 2999983.4 677361.2 0 1344410.6 1464958.6 0 2151238.9 0 865621.1 806568.5 1312076.8 587053.6 0 1012654.8 0 0 1426611.4 0 0 2103845 3360918.4 0 0 0 0 0 0 2041902.1 0 0 0 3327784.7 0 1441333.9 0 0 0 0 3630748.5 0 0 650669.7 902356.7 1948484.4 0 0 0 1522008.6 0 2127198 1135303.9 0 0 0 0 0 0 2564639 687432.4 0 453381.3 0 0 2379646.7 2609643.9 0 0 0 0 0 0 0 0 0 0 0 0 870306.9 0 0 3288722.9 0 0 0 1597221 1352721.9 616653.5 1657087 1603191.8 0 0 2163828.7 0 0 0 0 0 0 1732671.6 0 2973915.6 910900 0 0 0 0 1241626.2 1790149.4 0 3717653.6 0 0 0 0 0 369036.8 0 0 2776267 0 0 0 0 0 709908.8 0 2147269.3 2540698.3 0 0 637122.2 0 932401.1 0 2601714.7 2542885.1 0 0 0 0 3251517.6 0 0 1767410.1 0 0 0 0 3743537.4 938031.7 554711.4 0 0 0 0 0 697944.9 0 0 1238379.6 0 0 0 2400665.9 0 0 0 0 0 0 1766289.4 277.2463_224.2 - - - - - 277.2463 224.2 4 277.301_223.8 4570149.7 3721184.1 6042028.8 4037634.3 4394387.1 6216585.1 2661878.7 3980019.1 9088568 16180670.6 8087477.9 4654561.2 4560216.9 2843921.4 5240047.6 5998669.2 4815500.4 6532903.2 6064933 14617412.6 20642949.9 7020481.3 2548470.7 4040319.8 6266457.7 6487983.2 6507911 4662178.7 7740989.3 8269847.8 5873499.1 6099008.1 17570283.8 8393783.7 4721895.7 8829678.4 8149748.5 5268518.1 2412757.1 7690851.8 954213.5 6960904.6 14691947 8932940.7 8285689.1 3619777.5 9282030.2 3951017.7 5597310.3 5670580.3 4277084 3566813.5 7174709.1 6981878.5 6427835.7 3086074.6 13877059.9 11707854.1 3768268.3 9813382 5869694.9 8692520.5 1618034.9 3021264.4 4303859 11176989.2 2174250.9 3146595 10095549.3 13656227.6 8132284.3 13127381.3 3717812.9 14036192.9 7403509.3 6790209.7 649491.3 3455771.6 9255143.8 11477668.9 7990716.9 5575021.3 8782178.3 3776044.9 3258646 1167335.2 5423479.7 1362371.4 8242057.4 6771423 4303940.8 5933731 7205948.7 5546210 7017332.1 7716915 16632990.4 5938908.2 5825527.3 3498888 3534888.8 5695690.8 5394127.2 2645362.3 16328896.8 5078221.9 8594213.9 5548045.9 14999339.1 10741856.2 3747608.1 5165950 9923876.5 4992153.8 15694277.7 2452827.1 13823425.8 6046408.1 6231981.4 7605729.3 533778.1 9459770.4 8122680.4 5174637.1 9785241.2 12571572.5 8525728.6 4845765.3 6016455.2 4258558.5 1837815.5 14638116.5 8075849.3 7197530 4288045.7 3159051.7 4704788.2 0 5899582.2 10295012 3818017.9 6658412.5 793820.3 1118029.9 7360667.5 9559639.3 7144425.4 6938710.1 2521702 4359375.7 6415636 6165654.1 4438129.3 1897292.2 15481667.4 3703207.9 7518884.9 4946585.7 4568192.9 9708315.4 3858453.2 4209837.8 6107247 14795505 6868120.2 11348976.4 11430896.1 12040930.2 4399848.5 4939286.5 7068889.2 2661650 2780704.2 4333372.1 6124020.6 2114527.2 14278265.1 3574879.4 13142660.9 5682733.3 6779576.3 1912011.9 6099666.8 9627158.2 12194981.7 5366335 4501862.2 4240496.5 2444433.2 8912084.4 717825.9 3811733.1 10632830.9 13788213.9 10416127.3 2863194.3 7891919.1 8851879.5 3671709.5 2743984.9 3410536.3 5336394.7 7792126.4 9406999 3234496 3982268.7 8722892.3 4959760.9 4787216.1 6043699.6 7592925.3 11946513 7948124.9 4044336.2 7995829.6 5406533.8 26713459.1 5997435.2 6151720.9 7461062.1 11136380.2 7732833.4 5757270.7 5894850.2 10916090.5 6826245 3926905.4 4320704.1 9127395.4 3372985.1 9873746.8 5319651.7 5190377.5 7679115.4 0 7143093.2 1797541.8 6985809.2 6156984.9 9683687.8 2024034.7 9112360.5 4205512.4 5593857.1 5519514.4 3639465.7 3797790.8 277.301_223.8 - - - - - 277.301 223.8 4 277.8467_42.4 0 0 0 0 522121.4 596151.4 378149.3 923394.9 855744.8 799668.8 495492 471077.8 1762414.1 380304.7 1035689.2 798364.9 355498.9 566244.3 1342200.9 487168 790037.3 608585.6 972765.1 874018.5 288249.1 0 0 531443.8 673517.7 469670.9 347458.3 939929.9 1231828.5 567113 3090803.1 396017.7 865742.8 347301.2 581923.5 2504493.4 861792.5 696381.7 903996.6 451657.4 955725.2 1015379.5 922279.9 714499.5 0 0 0 0 0 0 1019182.7 443675.6 696584.9 733258.6 754126.7 383276.1 1338836.7 531808 581750.8 1031729.8 1428368.5 1384505.6 695272 312774.2 1049590 963210 632879 985370.5 439498.4 2990706.4 0 0 883184.1 495174.7 583874.6 653690 375471.5 534488.4 513429.1 487818.2 597817.3 511270.1 667842.7 603866.6 541512.3 847993.8 461385.3 732579.5 612543 2787588.8 501563.4 403236.8 661694.8 0 0 0 0 0 0 496811.2 0 732515.7 1430205.1 1616541.1 0 1129760.2 1492896.7 757591.2 1862836.6 300840.3 440336.7 0 686412.9 1052070.1 1799703.1 620357.1 1575551 1285276.6 656243.2 0 761950.7 732348.2 784910.3 597539.6 1005536.7 728661.2 59263.7 1059310.8 1349276.4 281748.4 909213.6 689920.1 1404632.1 0 717590 0 737765 62391.6 1405998.3 1474923.7 339485.4 689442.2 0 0 0 0 0 0 0 431610.8 2307818.1 388159 916075.4 845643.3 643455.8 390271.2 589010.4 578411.8 398402.5 708090.3 937227.9 2677233.2 1243948.9 422281.7 769357.3 338630.1 458723.7 1095065.9 320708.7 0 0 581361.7 476230.9 358422.2 505065.3 1689824.6 633083 1487804.4 414070.4 551318.4 671951 0 1513479.7 1241804.6 488497.7 637665.5 435881.9 0 922528.6 1250655.8 1106354.7 314266.6 0 0 0 0 0 0 0 464417 1209553.2 0 524769.9 537376 552135.4 0 1805196.4 1763540.5 580851.7 1082306.8 589751.3 544903.6 1322591.6 1454252.2 359960.4 744292.5 880101.4 421431.5 0 0 0 896825.8 446731.4 168029.9 617970.9 1030843 2356985 1043104.5 459046.2 312379.3 0 650745.7 408192 939085 0 520846 322545.3 1429576.6 1196194.4 0 0 0 0 277.8467_42.4 - - - - - 277.8467 42.4 4 277.9872_240.4 681340.9 1117768.4 1636475.3 0 928118.6 2419050.8 421835.9 728964.3 1145204.5 2654682.6 1799154 866634.6 868033.4 461931.4 2015635 963355.3 1183421.8 965272.4 1237754.9 1694829.6 2752734.2 1255921.6 404742.3 970035.7 1166224.3 1244420.9 895769 985799.5 1339692.1 1276000.1 1210608.3 1034327.1 2026863.5 1879283 574702.1 1677932.5 1710278.3 1805242.8 630537.2 1637590 301559 1994970.3 3031244.1 1613565.4 1924493.8 774517.3 1400924.6 625629.2 1363688.3 1322814.3 0 1617993.2 2066303 2137353.6 1040015.6 710501.8 1809399.9 1782682.2 849891.1 1172017.9 1016859.5 1370267.4 757893.8 756162.8 948337.2 1853366.8 394048.8 677497.8 2056215.8 2355788 1113417.3 1556744.6 840206.9 1607814 1922482.5 2481691.9 340754.7 1051556.7 1830028.8 1911088.2 979091.1 1480963.8 1510398.1 772132.5 798407.7 160432 1225733.6 387781.1 910905.5 1467674.8 421613 2329562 685922.2 911970.1 1282602.3 1806528.8 2168806.1 1736854.9 1270457.2 0 1056732.3 1344489.4 1202658.9 562085.8 2916957.2 1360169.4 1558126.8 947450.5 3007017.6 1970747.6 649251.5 748718.6 1676175.3 1034844.4 2866907.5 609774.4 1681385.8 1108474.3 1501360.3 1718635.1 277055 1418595.2 1445639.5 1408766.9 1618935.9 1560234.6 1791588.6 938634.6 1198793.4 1035547.5 461460.8 2280299.1 1618780 1160728.6 854981.5 819010.3 933625.9 0 1619243.3 1571417.3 749157.5 1000808.6 258560 330709.6 1347376.7 1656211.1 1698711.5 1780220.6 0 1419041.9 0 1361790.9 588759.8 542159.7 2163372.8 536589.9 1328193.3 515351.5 1092852.2 1332685.2 666448.2 1288974.5 843928.6 1779478.9 920075.7 1542632.6 1570643.7 1382596.6 514794.2 915015.1 1289963 1425321 1704994.1 1537828.8 1970116.4 704920.4 2422160.9 817595.6 2959424.8 1256876.5 1153854.4 680939 955068.8 2447937.4 2322039.4 1282971.3 1447973.6 1318740.4 904883 1773991.5 254172.7 500814.1 1480154.8 1661805.3 2036033.5 614181.8 2310812.1 0 1111329 699068 1661960.4 1551117 1683428.8 1239562.7 649392.2 785676.4 1253583.7 802616 629009.5 1434079.6 1341646.9 1915977 1485119.6 507960.6 1378657.4 1030301.5 3959453.9 1203182.3 916879.7 1272931.2 2391452.2 1034455.2 1644049.9 1405703.3 1727063.2 897229.6 959811.7 623378.1 1341519.8 608337.3 1980565.3 2014078 869773 1772507.4 0 1133646.8 0 1406254.6 1803521.9 1530232.2 974232.9 1490335.3 668657.2 1628159.3 1468557.4 901043.5 430530.2 277.9872_240.4 C18983 Ethoate-methyl M+Cl Unique NA 277.9872 240.4 4 278.0625_78.3 0 6850411 27297744.5 28816981.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30074189.8 27312491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24293859.5 20790002.5 7167961.4 4901127.4 23806121.8 24255587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31434950.2 26944853.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28910999 26550750.2 6243050.7 5697195.4 27395875.3 27363521.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3323832.8 26730177.8 0 0 0 0 0 0 0 0 0 0 0 3170946.6 0 0 0 0 0 0 0 0 0 0 36108637.5 36101878.6 8586155.5 1847066.5 23973035 23921978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23767215 21254767.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32483607.1 32801557.3 1117031.8 11052209.6 30395500.1 29982412.5 0 0 4498180.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31405941.7 32046881.5 4607441.1 0 0 0 0 0 0 0 0 4427365.7 0 0 4397138.6 0 0 0 0 0 0 30463941.8 30270973.6 11180468.2 0 278.0625_78.3 C16626;C19472;C19475 Albendazole sulfone;6-Nitrobenzoapyrene;3-Nitroperylene M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=CLSJYOLYMZNKJB-UHFFFAOYSA-N;NA;NA 278.0625 78.3 4;4;4 278.1355_224 410698.1 567869 864600.7 0 806761.2 863759.8 456733.3 0 0 0 1649057.3 0 713316.8 0 931266.3 1129826.7 680024 0 962592 0 3499934.9 1134196 0 667385.1 922478.3 968049.2 893829.3 535964.3 1445699.4 1126084.8 1100358.3 866356.5 2994049.7 1453444.4 690531.5 1202514.6 0 858146.7 426222.8 1225145.5 0 1108955 2409727.3 1354542.6 1267693.6 561998.1 0 0 0 0 0 0 0 0 531662.3 621790.3 0 2096625.2 689344.5 1382928.1 1021564.6 1236958.6 331030.1 346021 749332.7 0 395205.9 681932.3 1937510.8 2206155.5 1745242.3 2616462.6 0 1473078.3 0 0 171453 614871.5 1576080.5 1803730 1430805.9 545466.4 0 743870.1 642165.7 0 0 0 1558011.3 661532.8 422822.8 1012367.6 1291055.6 912891 0 1296766.7 0 0 763286.9 0 0 619239.9 0 254256.4 0 779848.8 1309339 581922.4 2766390 1755173.4 445568.3 517894.6 0 0 0 0 2296801.4 0 2276799.1 1050900.7 0 1734184.5 0 0 1399614.3 1885589.5 1092121.4 633145.8 847046.4 505285.8 0 1985580.9 1393197.5 952126.6 0 0 580541.4 0 691052.1 1262125.5 452032.9 0 0 0 620469.7 1543651.6 0 805134.1 0 0 0 0 520698.1 0 2202567.6 0 0 307818.2 0 1503215.1 0 503614.6 870924.3 2043805.8 787467.8 0 0 0 0 552216.5 862803 0 0 0 0 0 2062412.7 374388.5 1784916.8 726670.1 949602.8 0 896489.8 1301308.1 1799778.9 0 412080.5 486618.8 0 1221006.7 0 412834 1580192.9 2133780.4 1522963.9 0 0 0 355294.3 0 0 0 1510190.8 2144015.6 608770.6 675359 1204907.3 1319924.5 543435.9 845655.9 825599.5 2512249.8 1747597.3 515474.2 1768222.3 758493.8 0 985418.6 0 1310044.3 0 1296902.1 751265.4 0 0 0 284028.6 1039844.6 0 154169 0 0 688444.4 976701.9 0 1001878.5 0 1399101.8 1035012.2 0 0 0 0 0 0 0 0 278.1355_224 - - - - - 278.1355 224 4 278.1477_81.9 74083233.4 965285787.2 3299596314 3359457249 70667291.3 71930853.1 70573346.2 0 0 70748001 0 70665420.9 0 70660791.8 0 0 70730435.5 0 0 0 0 0 0 71270790.9 70629553.7 3628189170 3652039544 70540064.3 0 0 0 0 0 0 70900214 0 0 0 70644799.8 0 73962843 0 0 0 71023141.1 72153526.3 0 0 3365946122 3241629753 1103929593 840494949.5 3262617018 3207767281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3271654941 3278441375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3024343834 2918681569 782860333.7 925544949.8 3225268357 3219775248 0 0 0 67224382 0 0 0 67883404.8 67428694.7 0 0 0 0 0 0 0 67209672.6 67154346.2 67738332.9 0 3265473261 0 0 67218279.6 0 0 0 0 67203279.4 0 0 0 0 0 67134731.5 0 67681783.6 0 0 67541794.5 67288408.1 67481778.6 0 4027218640 4036490484 1056524740 794590044.5 3007203862 2908731921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3064671333 2920440075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4074769746 2619319937 763362309.1 1029744544 3518476107 3451430613 0 0 90306098.1 0 90949077.1 0 90489711.1 90277474.1 91012488.2 91186674 90782757.9 0 0 0 0 0 0 0 0 0 3418863953 3356938559 0 0 90580213.6 90326980.6 0 91304587.1 0 90816225 90426341.6 0 90390903.9 90361258.5 90899167.1 0 0 0 0 90279820.5 0 3636386099 3563333128 1062656769 94085365.9 278.1477_81.9 - - - - - 278.1477 81.9 4 278.2206_223.6 102345147.3 85735587.2 126631627.8 126332225.5 98581615 131361534.7 61936833 94561032.8 190572236.7 351317978.4 180821303.2 102674694.4 101524011.9 67075181.7 117211114.3 134075528 109387140.1 146179396.2 135304566.1 319409963.3 469779515.5 164205941.7 61914048 99207689.2 145065566.6 147788594.1 140937295.9 108776018 178144099.7 185607031.4 143026836.7 137098289.8 372495929.9 185615880.9 75474060 194674658.6 181383650.6 124357718.3 59366838.4 176058934.4 29698957.2 157048988.4 332852767.6 192799332.3 179014950.9 83169902.2 201126763.6 89478570.5 120275035.1 119978728.9 96378590.9 80313518.9 147391335.8 139700150.3 147845906.6 76313477.6 308859327.2 261301094.5 86856131.9 214450645.2 137371015.9 197859407.9 46727752.7 74170762.5 103217195.9 280228180.8 55119930.5 73218699.2 232168976.1 305991684.3 181371453.2 288490379.2 91581835.7 303899701.2 144255801.1 148557926.1 18692260.2 79142751 210813575.9 245904574.8 173328664.7 123760327 194485703.6 84952748.3 78127751.9 30525147 123971422.5 37147567.4 186752333.3 149977179.4 100025446.4 132195145.3 160348780.1 124628649.2 156422632.5 168609033.3 351877217.1 124094392.2 118093543.5 67963755.7 86400567.9 124573599.1 123505447.2 67218079 355721039.6 124936272.4 191335610.2 128122388.8 342791256.7 234340935 89729935.8 123206727 225635629.4 116811203.9 339697427.9 65238232.7 300489714.7 138312977.8 151851377.4 173476612.4 24019012.3 224601097.4 189437998 125929065.4 224076437.6 287822545.7 133475121.4 120023405.8 141841426 106243957.8 54356002.5 324803390.9 197919432.3 173431231.1 108029634 86004332.9 117521406 45870855.5 143664776.7 215552933.3 87732629.7 145719497.5 29757581.2 35949420.8 163321629.8 203393092.2 137909763.1 148278904.1 85815810.2 93436779 136002408.7 130891629 96857165.5 42534461.1 223283424.5 81257412.4 164783509 110173744.6 101004146.2 215784715.6 86165327.2 93377960.2 136483240.4 328942635.7 159567446.6 170271100 261513228.3 270173396.4 101795933.6 117046513.1 168712786.1 61864030.4 66493549 145849741.7 145547739.2 52538405.7 332676723.9 85565835.4 311009724.6 132591685.4 157306100.1 47021709.2 138643235.4 222294426.9 276059898.3 124444665.4 107224781.6 97012466.6 59109043.5 208570586 18537566.3 91788483.2 261717513.7 318289648.7 256266272.1 75029488.9 196003865.4 126339209 81584400.1 82391406.1 126047934.4 125643828.3 180722535.7 222300918.8 99022841.9 105808546.9 186782865.4 105846590.3 99673392.4 126808102.5 162594328.7 279481440.9 192726580.4 91855125 173795276.2 114108170.1 577482539 129112517.4 142639766.6 159941717.6 241123437.6 168984359.5 119613232 117947461.7 236958043.9 155801243 84659611.5 93231658.5 203486417 75381553.8 230577849.3 125037300.2 124415001.1 170463686.1 67938344.5 162441648.2 36744310.6 162342103.5 147159922.9 218383616.2 42612859.3 209189615.5 94497183.1 122080123.5 119762855.9 82351749.4 87556322.2 278.2206_223.6 C06426;C06427;C07289;C08315;C08364;C15201 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N;NA;NA;InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N;NA 278.2206 223.6 2;2;2;2;2;2 278.2328_77.9 0 7959247.2 21070677.6 18694865.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32335589.9 27790509.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22335283.2 27511363.6 9501629.2 7094963 28587958.4 16817115.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27913702.7 29340951.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27885218.6 27368264.2 7168877 7745147.3 26165796.8 26642865.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24816105.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33308785 35432960.9 9675683.1 7355145.1 26293399.9 24974625.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24466933.7 24691836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33738839.1 30823594.7 5780471.3 6830644.7 27469077.1 24035342.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27637205.5 26610858.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27227745.3 26886403.5 6466244.3 0 278.2328_77.9 - - - - - 278.2328 77.9 4 278.236_240.9 1483937.6 0 0 0 0 1235115 876921.5 0 0 0 0 0 0 0 0 0 2281151.5 0 0 0 3348906.4 0 0 0 1522743.4 1306551 0 0 0 1615202.2 0 0 0 0 0 0 0 0 0 0 388516.2 0 0 0 0 837381.9 0 0 0 0 0 0 0 0 1238382.4 0 0 0 0 1875354.4 0 0 0 927652.3 0 0 652292.3 0 0 0 0 0 0 0 0 0 518405.6 1021686.4 1758967.7 0 0 1496440.2 0 0 0 0 0 0 0 1705311.2 0 0 0 0 0 0 3039992.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1131887.1 856571.5 0 0 0 0 0 0 0 1776611.4 0 1911081.5 0 0 0 0 0 0 0 0 0 2651176.3 0 0 0 0 0 0 1469866.7 1768083.8 0 0 0 0 0 0 2416531.2 2783478.4 1469641.6 1514425.4 2359179.3 3523935.5 0 0 0 0 0 773111.4 0 0 0 0 0 1636833.7 0 0 0 0 0 0 911310.9 0 0 2598309.6 1097498 738893 0 0 0 0 0 0 0 0 1389603.9 0 0 715201.7 0 0 389166.5 0 1249378.3 0 0 0 2278679.2 2464564.3 1327449.6 1893704.6 2370659.9 3168903 1945275.2 1661140.3 0 0 0 0 931247.3 0 1245203 2920478.8 0 0 0 0 0 0 0 0 0 1087209.1 0 0 0 0 763082.6 790568.4 0 913288.2 0 1601499.4 875845.1 917954.2 0 1431148.1 0 0 0 0 0 0 856989.2 0 0 1823951.4 0 278.236_240.9 - - - - - 278.236 240.9 4 278.3056_224 651089.8 579841.7 0 0 684095.5 896462.8 447959.5 628699.2 0 2336853.5 1199322.9 680141.1 0 0 791753.8 884878.5 716065.6 958182.3 860938.5 0 3386283.5 1128807.9 405356.4 658070 990734.3 1033102.8 935206.7 646236.8 1165797.9 1218682.5 878788.1 0 2493898 0 700852.1 0 1192242.9 789845.8 0 1195587.1 216693.7 0 0 1338809 1175598.9 533272.7 1327313.6 593462.8 0 4314953.1 0 0 977201.6 0 994677.2 415469.7 2130357.8 1928566.8 549731.3 1481292.6 853715.1 1200696.4 214842.8 463121.1 521197.3 2093078.5 325855.1 513219.5 1577072.5 0 1231250.3 2006014.1 643762.4 2228660.5 3801934.3 0 91235.2 469595.5 1508272.5 1675127.7 1257054.4 866971.1 1125177 588954 532745.9 162969.3 847724.3 158323.9 1347958.6 1020153.9 612269.6 784107.8 974358.7 911938.2 1029589.8 1059144 2694197.8 0 0 470463.7 0 3977210.3 0 227461.8 2533119.5 657842.9 1139950.1 607178.6 2374095.9 1538610 375170.5 578065.6 1357090.4 576660.3 2330430.1 201734.4 1936080.8 727597.5 742600.8 966382.2 0 1361291.9 1031037.9 1800314.3 1373733.8 0 0 596672.9 731710.1 471655.4 103671.7 2076533.9 1082936 773413.1 435659.5 254105.2 512828.5 0 722962.3 1439519.5 353244.2 730418.5 0 0 954127.9 1289790.1 2108682 911498.3 1892647.1 2679611.2 0 0 525258.2 0 2291615.5 421148.2 980375.6 572100.6 523354.4 1243058.4 427123 497973.1 801762.6 2039047.1 808979 1622322.3 1580445.1 1552587 458970.1 569592 1005601.1 257579.3 701910.8 0 2455184 186644.6 1958253.5 405692.2 1752587 691127.8 795603.2 239922.5 686884.3 1262924.7 1651866.3 0 489450.7 450421.5 358393.9 1137177.8 0 443529.6 1544978.3 1771543.4 991673.5 357818 996122.4 3924138 1530110.9 1546772.7 716188 4837813.8 728251.6 1050584.9 600180.7 675596.4 1153664.1 682649.9 622363.8 708719.4 1085794.1 1562046.3 1108007.6 585574.1 1005109.3 677994.8 3738640.1 0 848954.5 930159.1 1414045 981974.2 696674 0 1458127.8 894503.3 470618.4 540936 1180140.5 881657.5 1282151.8 1267385.7 660375.7 992353.9 0 946000.8 0 911571.8 865236.3 1267317.6 0 1242408 611998.9 698654.1 663011.4 0 484180.5 278.3056_224 - - - - - 278.3056 224 4 278.3801_78.5 0 678627.4 2588990.8 2612113.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2535656.9 2086811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2012280.8 2209564.9 599514.7 592367.9 2544472.7 2430107.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2289624.5 2375843.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2242094.9 1918955.1 611501 754759.6 1843425.4 2134230.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2148384.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2709309.5 2902022.4 683307.8 653816.8 1868174.4 2147702.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2173976.1 2491042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859846.7 2718280.8 652090.8 704569.4 2263436.6 2122132.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2026674.4 2157711.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2860347.2 2236178.6 652766.5 0 278.3801_78.5 - - - - - 278.3801 78.5 4 278.3844_78.5 0 845562.2 2764422.4 3150383.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3323812.9 3991673.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2895559.4 3004103.9 898855.1 842637.5 3418650.7 3023230.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3586663.7 2938481.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2729877 3195009.3 824428.3 953975.4 2972033 3373145.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3336756.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4289219.5 3686821.7 906776.9 939252 3200794.8 2936872.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2268569.5 3577952.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4408146.9 3605063.6 861476.5 691546.7 3204312.6 3358962.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3168043.4 2865603.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3636288.7 3533875 924182.1 0 278.3844_78.5 - - - - - 278.3844 78.5 4 278.6333_41.8 475391 1445214.5 259497.2 2088819 1018969 349928.6 2825846.4 0 0 0 0 657412.6 0 0 435567.9 536921.7 305452.7 0 507015.9 0 555429.7 0 0 509892.5 0 0 3303904 695249.6 0 0 1619948.9 0 0 437049.8 0 0 526041.3 0 0 1029357.7 0 1898250.9 561434.6 0 0 929846.2 736973.4 0 4577838.2 2282259.2 1402575.4 2927493.4 4809103.9 3166229.3 0 0 0 0 562311.3 559053.7 1078848.1 277147.5 0 0 882950.2 666042.2 0 530740.4 1380395.2 919774.6 0 581354.4 420864.4 515654.3 0 0 504435.9 564142.4 1005669.7 2096775.3 0 438092.9 1104874.9 653429.1 0 0 0 0 993871.7 444058.5 0 0 529345.6 939728.6 0 579683.1 484118.9 2134691.5 0 2772153.2 0 0 0 366860.1 0 1398738.8 1067574.6 230902.5 400423.5 882575.6 1123778.7 1723194.8 2315747 0 0 0 713069.4 571798.1 373968.7 856385.3 2542297 1837379.4 0 0 812619.3 466252 0 0 0 668774.6 2246469.6 1324490.4 0 2578881.1 1271023.6 872592.4 568817.2 0 2917695.5 266639.1 740641.4 0 0 534165.2 562952.9 698316.6 2666788.4 1304374.1 718259.7 2480191.5 3174937.3 1790295.4 0 383596.6 844120.4 609745.2 1045946.7 2550042.4 391517.4 0 640048.2 1025270.1 0 0 983020.3 0 0 0 144277.8 976650.9 371912.9 183676.1 410240.4 116601.3 0 812186.2 0 677906.8 3784911.8 0 2033045.4 0 0 611675 0 898099.2 0 731315 0 17888.5 959351 835176.9 0 1679692 0 657394.4 1157970.2 1704031.1 2661875.1 1883257 1127207.9 1455194.6 0 0 1466996.3 0 421699.8 756234.5 371282.4 4263148.9 718029.9 390968.2 1283752.9 0 0 294482.5 0 620803.7 1485105.6 0 1205010.3 1501413.3 3156203.8 0 0 987184.7 671380.3 867784 0 533338.9 668872.3 1142608.8 673980.9 0 0 636551.9 214167.1 3689065 3194823.1 280274.6 448478.7 0 777623.5 0 0 310562 289415.1 278.6333_41.8 - - - - - 278.6333 41.8 4 278.8297_22.3 123973694.2 42754266.1 84880011.6 89903765.8 127451962.9 137880862.8 139064378.9 118302214.8 134271001.4 114342324.2 161642482.8 147406578.4 138410897.8 122113543 138446306.3 137969648.9 135373061.5 126713583.6 140033833.7 133789365.6 152429035.9 127787052.5 116804495.8 165780237 147906318.4 82894481.9 84021821.9 113948894.9 153686110.4 152846057.1 130502265.1 125234472.9 153799917.7 121931956.5 126457784 138574592.8 135814303.9 147210538.4 132174641.3 131577000.9 144203096.2 124731785.4 131883289.3 114346334.9 110504266.3 141926754.4 130591301.8 110670711.6 82642226.2 74973356.8 42066276.9 52864495 91568023.9 79784142.4 126404986.2 143943732.4 134507807.1 133868920.4 143792868.1 130681368.8 147719053.9 154367115.2 145491450.6 123779973.3 145076127.7 157380223.4 133150689.3 141956339.4 170449222.1 147178423.2 135100890.4 128010142.6 128544600.7 151005137.7 78533695.5 84084083.7 137995788.5 151176612.8 134662088.5 135758651.2 141814778.3 161211903.8 154535759.5 134233369.4 134025001.2 117700801.4 134646646.2 126567240.9 127320481.8 111582714.6 137263499.8 117858714.6 99072342.9 133043255.5 124509510.3 120911082.3 118103751.2 74440515.4 74378762.4 45875890.6 66995871.7 86610244.4 83103771.4 135304351.4 139602288.6 129956073.7 139876597.2 125255793.2 143602770.3 137952935.4 150365268.6 135252165.7 145182568.1 130447199.8 143443755.8 128630423.7 156460537.6 130687098.2 123711972.7 122167168.6 121147898.4 161183159.8 127742952.1 95832953.4 138154800.8 131234141.7 158920691 128416960.6 135728064 124092450.5 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9254320.4 18742225.4 15493387.2 20389735 15218087.3 15662609.3 15892676.8 15139133.4 10326981.7 16157505.3 17786168.9 13069221.5 17598786.6 14980526.3 12919544.8 8906811.8 13593218.6 13468687.7 11958098.6 10617273.9 10055327.7 14504684 11418736.2 15615239.9 13362168.5 13003336.7 12888999.6 10974213.1 13254503.3 16663205.2 11673653.9 16936400.3 13173207.2 11866818.7 23197544.8 11207665.9 23754547.5 18098746.8 15289181.6 17349581.2 17187658.3 15075584.6 15561652.4 16580078 15816664.7 14098264.6 12201684 11955368.6 7208632.4 8028945.2 10113770.6 22159943.3 6631035.1 15249266.5 12933649.1 14344550.7 16397262.8 15092890.6 14804901.6 16274921.2 13678605.8 14580012.4 21001763.9 18403782.7 18594144.2 11172366.9 13960347.2 16165686 14331003.4 16507677.5 11401200.6 7000234 17073001.9 17032791.9 14229157.2 13554349.6 19265498.1 14453681.3 11589736.1 13976894.2 18150806.3 12122308.9 15020453.1 10472110.9 13747272 18394238.7 18981692.4 15982539.9 12372503.4 15553789.7 13026226.3 15246905.2 14757765.5 14751649.8 16507628.5 10865440.7 9433999 6634275.3 5569945 10517355.2 13554064.4 12950096.4 12298833.1 16625280.7 13291001.8 11674949.1 19288180.9 15123918.5 13412980.1 13512974.3 19133050.9 17240829.2 19843852.8 16590598.7 14335036.2 16507802.2 14579665.1 16960783 16586170.9 8071132.6 10124313.4 19291436.1 16565926.2 16190790.7 16394932.6 17657842.3 13674312.6 18300395.5 14541547.4 15005547.4 18454655.3 11687713.5 16888822.7 14841983.1 13583967 15061778.1 17951078.3 14439489.9 10947074.7 15621089.6 10841954 10112890.2 12442064.5 18020213.4 279.0115_24 C18982 Endothion M-H Unique NA 279.0115 24 3 279.0389_25.5 7471194 7148661.3 6976087.1 6630998.3 16257475.8 11346819.5 27626289.5 20018111.6 15082249.2 12878000.1 15583585.2 14455437.7 18164968.1 22473504.1 16973099.7 15250484.5 11362055.8 15613688.1 13539720.1 12880821.7 16141799.4 11223189.4 25488798.3 19317515.6 10220646.2 6892971.8 6287222.2 20026330 10387542 12699897.2 13545791.1 21983047.9 15572196.1 15475560.4 20858625.6 16830228.5 14988680.8 10553902.5 22592462.5 21724661.8 9460828.1 13277000.4 13905023.2 12730692.4 11940747.8 15816176.8 15410459.1 20252518.1 6233228 6219305 7093829.5 9426004.1 7994454 7535121.3 15826898.2 9883359.1 7288209.1 7131188.4 21883035.3 10734166.5 15654123.8 12675483.2 10338340.3 18526961.2 16750967.7 18592615.6 12100438.8 18317630.8 20066497.7 12382394.2 10578877.2 30126532.5 13920537.8 18092671.6 7820342.1 7404379.2 25744918.9 15446305.8 12042561.5 15270791 10894383.1 14747808.2 15967573.4 16496756.5 21531555.5 11807064.6 20562581.9 15624719.2 9615543.9 14407516.8 19369392.6 10258442.3 19360367.3 17364010.9 11788828.2 14078868.9 19726704.3 7157243.3 7351818.5 8219617.4 9008959.5 6301312.9 6843323.5 16713050.4 11267783.9 10539495 13138709.3 17767937.6 14545984.6 11166988.5 17299756.9 15106806.9 17091156.6 9642861.1 16280567.4 10076000.1 18060979.1 16534125.6 21429272.6 13947209.5 10089007.7 16639704.7 20732116.8 7082973.5 15309841.9 24817601.4 9433901.7 19768340.7 17516314.6 11151157.6 19784191.1 10520373.7 20263024.3 17232167.4 16279358.8 12138678.9 15006300.8 12307356.2 12692216.4 17992342.9 21716332.7 10278852 10356528.2 17440979.3 18046451.6 28663920.5 8861998.7 9405065.4 9214726.6 6629625 6286534.1 4073534.8 24723869.2 14366776 15440428.8 15112132.5 6864913 12661749.3 10224087.4 9297931.6 10865306.5 20690538.8 22280655.2 19264964.4 19447319.5 18082676.5 13602354.5 10936694.9 15874149 8226430.9 17721868.3 14741098 11737540.4 5585053 4540749.6 15771153.1 19429603.2 13058168.4 16924397.5 17998096.9 14357804.3 21282558.9 11592270.8 14769050.1 13021955.6 17891954.6 20481666.9 13241240.7 19188527 17602535.1 20153786.8 17906545.8 23001501.8 13833692.1 16304163 19847410.4 7478490.9 7376709.3 7285957.4 9572298.4 7645192.3 7224190.9 10714106.3 15830882.7 16731765.4 14235849.5 14851596.5 16874888.4 22233833.4 12064928.3 13834904.2 14756147.6 14345033.3 20289392.9 21768241.4 10668590.3 17113707.2 12491253.4 12661264.5 15953587.5 12483019.8 14330468.7 8131385.5 7964419.7 14365925.3 11646017.6 19152626 25264894 11560908.2 22912314.9 12585213.5 31344924 12512296.6 13231646.3 7682496.4 10128518.6 13135952.1 12941410 11805269.7 17957477.6 19980403 23841698.6 17047778.8 7160995.6 7709884.1 10304265.3 8951704 279.0389_25.5 C00299;C02067;C16745 Uridine;Pseudouridine;Spongouridine M+Cl;M+Cl;M+Cl Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=PTJWIQPHWPFNBW-GBNDHIKLSA-N;NA 279.0389 25.5 2;2;2 279.1227_53.8 0 0 640369.6 524845.3 0 0 440617.7 78836.9 191767.9 642116.2 646913.5 0 0 0 0 0 253458.6 765924.3 0 0 0 180526 618740.6 1408545 2239799.4 376830.6 391883.4 336678 550122.6 0 0 315657.8 313725.2 125098.3 43649.9 229251.2 0 2154478.6 0 0 249420.7 122890.3 195671.6 123977 316135.9 138811.9 0 0 0 474616.3 0 0 844033.3 723434.7 94943.6 0 3692.1 333048.3 0 419016.6 0 0 0 0 0 57138.8 448751.5 0 9782.1 0 0 0 173062.2 0 604157.3 872254.3 269367.4 9352.2 1063887.6 1187754.8 0 0 541612.4 0 383589.3 372749 132998.9 0 1180585.3 0 0 0 0 0 801819 1851044.2 777789.9 593690.7 625531.7 0 0 628867 0 73110.5 140327.3 0 2389532 0 405771.9 537392.1 230813.4 0 156953 0 241536.6 148703.3 223371 0 0 257702.9 542505.3 0 0 426019 748737.1 156485.4 1002294.1 0 143087.9 505450 0 245228.7 207078.6 603052.7 0 0 1992405 0 247078.4 305726.1 0 475030.7 0 0 179663 0 0 996618.2 0 0 472504.3 171211.9 0 125242.9 2412909.1 0 0 0 0 297230.1 1082016.5 0 0 0 424835 170430.5 1161569.7 1110774 182927.8 0 0 0 758835.6 0 362925.2 0 70892 0 0 0 238352.8 122598.5 0 0 162827.9 0 674609.6 564057.1 0 226538.7 0 0 0 108842.4 512002 51376.1 0 0 0 0 486452.7 0 0 0 249583.4 0 0 249675 213146.9 2217536.7 0 202248.5 0 0 594375.6 0 491156.1 0 268487 197051.7 247272.5 0 431455.5 450947.3 271379.3 0 0 543887.7 0 0 0 0 0 0 269554.2 185859.1 0 0 2248242.8 209753 340995 275502 0 476275.3 441625 0 258109 279.1227_53.8 C09346;C09480;C09707;C15514 Autumnolide;Hymenoflorin;Phaseic acid;8-Hydroxyabscisate;8-Hydroxyabscisic acid M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 279.1227 53.8 3;3;3;3 279.1237_180.9 0 0 0 0 0 0 0 335052.9 0 0 0 0 161846.6 260409.4 115688.5 0 311484.8 325569.2 0 272543.7 284925.9 0 407761.5 0 709313.4 0 0 451686.7 0 418383.8 0 0 366470.4 0 225567.2 266578.2 0 165434.8 305936.3 0 46686.9 0 0 0 0 0 0 0 0 0 0 0 353898.2 0 222733.9 252206 0 47055.7 98643 350187.6 373292 0 0 89426 0 0 0 389620.3 0 549768.6 253440.7 0 0 0 317712.5 247024.5 629389.1 0 0 0 412614.6 0 0 205753.4 0 362344.9 0 0 494353.6 0 122569.5 298660.7 0 0 0 0 292226.4 0 0 185923 0 0 0 129903.8 0 0 0 0 197274.1 594149.9 237928.2 0 0 462386.9 0 0 0 0 231907.9 0 412574.9 0 0 0 178086.2 0 146298.8 0 0 0 215696.4 0 0 481373.8 91626.3 0 0 0 0 0 403483.3 0 356992.8 353075.8 0 0 0 0 0 0 0 0 293727.4 387565.5 694200 440657 54644.1 0 117234.6 322709.7 0 0 285110 0 239197.7 395539.4 0 169478.3 221228.4 299460.3 174861.9 0 0 0 67165.7 0 0 324908 317895.7 367878 0 0 0 0 497016.9 0 0 0 557245 280978.7 297342.5 0 0 0 0 221838.8 0 0 0 0 0 0 0 0 0 0 375080.5 172962.6 0 286382.3 0 0 0 380913.2 0 0 0 0 271218.5 0 0 0 0 0 0 0 0 0 297526.4 188946.9 0 0 0 143049.6 0 0 0 637327.6 0 115393.3 298029.7 0 0 0 0 313738.6 0 279.1237_180.9 C09346;C09480;C09707;C15514 Autumnolide;Hymenoflorin;Phaseic acid;8-Hydroxyabscisate;8-Hydroxyabscisic acid M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 279.1237 180.9 3;3;3;3 279.147_240.3 52574052.8 33483175.8 44353269.5 55590719.7 36582440.9 55909160 20347009.4 40454504 66358734.2 126415349.9 77131680.5 42340825.2 48406184.4 32224936.3 33672743.3 40859052.2 66737043.1 70913010 71850298.8 115141329 188406184.8 74960886.9 29373948 54743107.1 70698386.9 20401033.9 62308364.7 62804707 66679159.1 80808200.5 85481314.3 57183131.9 82277547.6 107286779.6 45302103.6 76162922.2 57193878.9 49300477.2 25067675.6 75798980.3 10059688.8 75642424.8 112844155.3 75831542.1 88341660.3 35365735.7 81367274.3 41159783.6 43805591.1 62952149.8 19748256.9 18727545.6 66581286.6 42546292.1 59764161.1 51151229.2 122354790.6 94426179.2 44575455.5 58237610.5 42521802 84394349.3 38394886.2 36450271.1 45302103.3 111945338.6 20801367.2 38134892.6 91930729.9 119886953.3 75637519.6 111095002.9 50707966.3 91669941.8 75159653.3 70360930 16662635 50285840.4 93968286.3 123104772 56512465.7 65658056.5 78234026 47465098.4 50039053.4 14146259.6 66198698 24053618.1 47450394.2 75294795.3 27076777.3 44894264.6 44950315.3 38730476.9 72720665.2 70684034.8 132305542.4 49094899.9 54716290.9 7348775.4 24481968.1 40267193.5 45235795 30373624.8 149849639.8 66329949.3 85167927.4 57184114 125365566.4 94670543.8 40681445 46519821.5 88492087.6 44466593.7 137688691.8 26811553.3 98271019.1 60808708.9 63770131.4 81551794.1 13343011.2 89950680.4 72801432.6 59882122.8 89574579.4 95718053.1 86822748.5 48714179.1 70541152 53148830.3 26502676 116998416 71916265 63846237.5 48655212 35606446.4 55963584.5 26312147.3 67802652.8 103806941.2 41337154 68440520.2 16455934.6 18740382.2 66188964.4 65393152.7 44124144.1 63891316.1 39368628.8 31000009.2 39152682.1 36946652.7 36569056.7 25463988.8 86537132.6 29630329.3 76554512.1 56933072.3 46509652.3 80019940.5 35475005.3 40721471.6 44146571.1 131091883.7 77362795 79351548.6 105297565.7 83678930 47004333.6 56248662.5 64127627 36077050.6 37661154.4 33135933.5 41372816.1 38997475.5 131959347.7 24978291.6 105900189 56010054.8 57096143.6 30990561.3 61388538.5 128649127.7 103796905.9 60060139.1 56149842.8 53646426.9 39874615.7 72072582.6 12994365.4 43676362.3 97945521.3 122746073.1 95856095.5 39250875.8 77906047.1 75675029.4 24681754.9 15502888.3 50371599.6 45503707.6 69949639.3 78893392.9 42520083.8 60613448.1 58546398.8 45869868 39035821.2 54606082 52916892.2 78414760.4 75792229.2 33273758.4 78508705.6 58041370.2 189110283 78216172.2 62009325.9 61580207.3 126532855.2 77779938.1 57364835.8 44955321.4 92265395.8 61381748.9 51590513.6 44652483.6 74961363.6 45243708.8 120561760.4 80046819 40249385.7 67034676.2 15142486 73426793.5 8172454.5 70035238.5 72223778.6 81885261.2 8750730.1 76537998 38108714.9 57103696.6 61395268.8 29670014.5 40197383.8 279.147_240.3 C01255;C11332;C20436 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine;Fumigaclavine A M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 279.147 240.3 4;4;4 279.1507_77.7 0 78282088 224191325.9 235068636.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234521988.3 255310807.1 0 0 0 0 0 0 0 0 0 0 0 0 0 22967156.4 0 0 0 0 0 0 0 228518214.1 229818628.3 81273675.3 47658719.2 241575648 228166924.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243282762.2 245771480.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213217326.8 213841948.4 40335337.2 48205432.4 217699817.6 216535257.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227722663.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270059393.3 278575348.8 64570007.9 50041617.6 194299905.9 201101679.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214120189.5 196333191.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295717010 272080379.3 48389962.4 30871969.2 229096269.8 215942314.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224917811.1 220266758.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237422283.2 234673755.9 54353783 0 279.1507_77.7 C01255;C08450;C11332;C17447;C20436 N-(6-Aminohexanoyl)-6-aminohexanoate;Falcarinol;Panaxynol;Leucyl-leucine;(3S9Z)-19-Heptadecadiene-46-diyn-3-ol;()-Falcarinol;Fumigaclavine A M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA;InChIKey=UGJAEDFOKNAMQD-ZHACJKMWNA-N;NA 279.1507 77.7 4;4;4;4;4 279.1603_65.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146777.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204951.3 0 0 0 472734.9 481583.3 0 602535.7 445051.7 0 0 0 609624.9 0 363624.3 0 0 0 0 420965.1 0 0 385909.6 0 321989.7 0 379139.8 355760.4 533627.7 0 555987.4 0 0 198988.3 574726.2 0 0 769894.2 0 528028.4 287930.5 326607.8 259426 256425.2 0 0 0 935030.8 0 703334.5 446361.1 0 494393.9 0 261058.9 674927.5 0 391049.3 434128.8 0 0 0 0 351448.3 0 0 0 0 0 0 463543.6 0 0 0 0 0 681270 381674.7 0 0 0 0 526845.7 0 0 0 0 529638.8 0 0 0 250454.2 0 254126 0 0 0 0 0 0 0 0 0 0 145479.7 657007.2 0 342654.2 0 641398.4 456023.9 0 0 0 0 0 0 0 0 0 346608 398958.6 0 0 0 361150.8 0 210853.8 0 0 0 0 447506.2 0 0 597227.2 0 0 0 0 0 0 0 0 0 0 356548.8 784853.3 0 0 0 0 0 0 0 0 190330.9 0 0 0 0 0 0 0 0 0 0 0 0 578208.7 0 0 0 0 282909.5 666804.9 0 0 0 0 401593.5 0 0 0 274457.6 0 0 0 0 361761.4 351603 0 0 0 0 0 0 0 0 0 0 109939 0 648018.1 0 0 0 535091.5 0 0 0 0 321276.1 0 279.1603_65.8 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M-H;M-H Multiple NA;NA 279.1603 65.8 3;3 279.1613_240.5 0 0 0 0 36114981.5 0 0 0 0 56834241.7 0 0 0 14316303.1 31678916.3 0 20055445.2 54062540.8 24710074.5 44475871.9 170521206 35337677.4 15532700.6 0 54186254.5 0 0 0 0 0 69115761.2 0 69535193.3 0 16253344.3 62861293.7 46901638.2 0 0 57868450.3 0 22047765.5 0 0 69772199.9 0 28025223.1 0 0 0 0 0 6700208.3 0 65503266 6064634.1 0 0 0 36439937.7 19477931.2 6305571.4 47557028.3 0 56557875.6 24822933.7 0 6022491.7 0 124219883.4 0 0 0 52979321.4 6259997.8 0 0 0 0 0 19397941.6 0 52273126.7 0 0 6318279.5 0 5989126.9 6224538.2 79363608.9 0 5935633.4 0 37970400.2 0 0 129788293.2 0 0 0 0 0 0 938411.1 79847010.8 0 81082971.4 28003003.1 64440091.4 0 1126137.4 0 86498546.9 59260139.4 0 1099164.1 0 0 69391468.2 0 1037464.2 0 0 0 0 96863596.6 0 0 0 0 0 0 71871135 0 0 0 0 856403.3 1180817.5 106425052.1 1100793.5 0 0 1029642.4 31549626.3 53621918.3 0 0 0 0 0 0 15637862.4 0 45696169 0 83700693.6 0 0 0 30993703 0 26739676.7 0 83217897.4 0 0 41910004.5 20839538.7 0 0 36816062.4 0 0 0 0 69413185 0 0 12916079.4 0 0 0 0 55896902.5 24312031.5 0 0 0 0 0 0 109477422.9 0 0 0 0 0 0 0 0 20119479.4 0 0 33813725.4 0 25943987.6 29846799.4 13708523.9 0 0 25908452.9 0 29910500.7 56395023.8 0 121566286.7 13638048.2 0 43950161.6 0 0 13627113 13537972.2 0 0 0 0 0 0 135763904.3 0 0 0 13468137.4 0 0 0 0 0 13274067 0 0 0 0 13613020.7 0 279.1613_240.5 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M-H;M-H Multiple NA;NA 279.1613 240.5 3;3 279.163_166 0 9732397.6 3771464.2 3972674.4 9269038.8 0 520866.9 0 0 1440545.5 2495276.2 1823950.8 0 8298738.8 702983 0 560864.1 1955585.1 0 1550429 0 810162.8 513037.4 0 2923814 1760637.3 1692027 581664.9 1228898.5 0 523415.3 0 0 2107947.2 490679 1784884.7 0 697657.6 645027.4 0 956438.5 772986.7 0 0 1286234.9 1734294.4 646109.9 1734306.9 1768583 1702927.3 2124514.4 0 2068429 1883626.5 1721666 1160909.6 0 4987195.9 0 295740.2 2502099.5 896049.7 1601440.6 3932180.3 2003825 0 12131483.4 354948.5 1078265.9 4124976.7 0 0 0 1217212.7 1669805.1 1706031.7 1921962.3 0 0 0 886983.7 0 2771734.9 1118191.3 0 179817.9 0 230895 640093.5 0 218645 574055.1 0 837593.7 782698.2 2370971.2 6423740.9 2287098.9 2054195.7 0 604173 2583906.8 2263085.9 373514.3 3603138.2 0 0 404817.9 0 1392698.9 438902 0 0 0 0 847606.8 0 0 9750360.4 0 483601.7 0 0 3147249.5 6675281 1971667.2 0 0 0 0 1091801.2 0 2203372.1 0 2702007.3 3358921.4 0 392456 690076.7 0 466066.6 0 1268435.4 963652.6 0 0 0 0 1174340.1 349196.5 2231801.7 2698622.4 1356553 714681 546680.4 4489758.5 897392.4 0 0 2202904.3 5144193.6 0 393380.4 0 0 562057.8 0 0 592231.2 1361110.8 1847704.2 369860.1 7150532.7 0 1738840.8 0 3629950.5 1111395 0 2072105.3 1500479.7 1379371.4 0 0 391995.7 704396.7 0 570664.5 0 607404.5 1131046.2 2226990.1 0 0 0 0 7235246.4 4595425.6 1857504.8 5147538.5 0 0 0 4548450.4 1156833.5 0 2760790.4 3269662.6 790716.1 0 0 0 0 4012903.6 0 0 0 1071777 1150681.7 0 0 0 1650128.4 2049456.2 0 0 1562394.6 0 0 0 0 0 2063933.1 0 233277.6 0 2606723.1 0 0 1424561.5 881371.7 0 154388.3 2028289.5 1704386.9 993689 0 279.163_166 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M-H;M-H Multiple NA;NA 279.163 166 3;3 279.1766_241 0 1738044.5 1967270.4 1218510.7 1354646.9 0 0 0 0 1877880.1 0 0 0 912973.5 1342232.7 0 1146819.6 2612950.5 0 2720606.7 0 1183646.1 534297.8 0 2183902.9 1409093.6 0 1179548 0 0 2728436.4 0 0 0 4192076.9 1861788.2 0 1644444.8 311225.9 0 0 2337195.8 0 0 0 641317.3 2462881.2 3093152.3 0 0 2890205 0 556795.7 1939526.4 0 953218.5 0 2505453.1 0 1494164.4 1250173.5 2914173.2 1458325.7 1881070.3 2189227.6 0 0 629312.4 0 4438939.3 0 0 0 1818953.5 1549167.4 1806854.7 0 0 0 0 1871313.7 0 3240940.3 0 0 0 0 430146.9 637267.7 0 0 1085267.4 0 1087834.3 0 1664506.9 3629965.1 0 0 0 0 1823081.5 0 1009876.8 0 0 0 2088942 4501223.4 0 1333607.8 0 0 0 0 1135857.8 0 0 0 0 0 0 0 0 2950648.6 938770 0 0 0 0 0 0 0 0 1417520 0 0 0 1487238.7 0 617241.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858585.3 2358661.6 0 0 3527067.1 774866.4 0 1241936.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853261 0 0 0 0 2120524 1663790.7 0 1521090.5 0 2404320 0 822494 0 0 0 0 0 0 0 0 0 0 0 0 1015255.1 0 2163201.8 2626424.3 1189240 0 0 0 0 1163912.7 2528842.8 0 0 1561287.6 0 0 0 0 2330060.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155019.3 0 0 1799556.6 0 0 0 279.1766_241 C05028;C14249;C15114;C15142;C15219;C15277 Norethindrone;19-Norethisterone;19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one;Norethynodrel;3-Methoxy-510-seco-519-cycloandrosta-1(10)24-trien-17-one;3-Methoxy-519-cyclo-510-secoandrosta-1(10)24-trien-17-one;3-Methoxy-D-homoestra-135(10)8-tetraen-17abeta-ol;26-Dimethylhexestrol;4-1-Ethyl-2-(4-hydroxyphenyl)butyl-35-dimethylphenol;3-Hydroxy-19-norpregna-135(10)-trien-20-one M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N;NA;NA;NA;NA;NA 279.1766 241 4;4;4;4;4;4 279.1964_123.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155625.2 0 0 0 0 62727.5 558713.2 0 0 0 0 0 0 0 0 0 100062.4 0 0 0 0 0 250938.5 0 629184.1 0 0 0 0 442909.1 0 0 0 0 530575.6 0 0 0 0 29365.5 0 88448.8 0 519654 0 0 0 0 0 0 0 0 0 0 0 0 0 1158411 85278.4 48044.1 0 0 0 0 0 0 0 0 0 114991.3 0 174080.7 0 0 1074245.4 0 0 817309.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1305956.5 384432.5 0 151473 0 0 0 0 128271.4 0 0 343362.9 0 117844.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51266.1 0 0 0 0 0 0 0 0 0 0 0 134209.2 0 0 0 0 54253.7 0 827445.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329361.3 0 0 0 0 0 0 0 0 0 0 0 0 109660.7 0 0 292000.8 0 0 0 0 0 0 0 0 0 0 0 547348 0 0 0 0 0 0 0 308410.2 280994.5 0 0 0 0 0 309432.9 0 0 277899.7 0 0 0 0 269464.8 0 0 0 0 0 0 0 0 0 0 0 166299.7 0 0 0 0 0 430611.4 0 0 322874.7 0 503481 0 279.1964_123.3 C04867;C20388 Juvenile hormone II;Methyl (2E6E)-(10R11S)-1011-epoxy-3711-trimethyltrideca-26-dienoate;12(S)-HHT;(12S5Z8E10E)-12-Hydroxy-5810-heptadecatrienoic acid M-H;M-H Multiple NA;NA 279.1964 123.3 3;3 279.2011_239.5 0 5362913.8 0 0 12918165.2 0 4270560.8 0 0 7002160.1 11563969.1 0 0 0 0 0 5020090 8934052.9 0 14841945.2 0 7499747.9 12446899.7 0 2975312.7 0 0 0 0 27789780.7 13607948 0 0 15101856.5 2552732.5 0 0 12633405.1 0 0 0 0 0 0 0 6950274.2 0 0 0 0 0 0 9743367.9 5952062.8 1343689.3 0 0 0 0 0 8937889.7 0 5347844.7 0 0 0 4875405.3 0 5460577.9 0 0 0 0 18314893.4 0 13611583.1 0 0 0 0 20771824.9 0 8905706.4 0 0 2693769.2 0 0 20780553.2 0 6861004 13155970.2 0 2716929.8 7364678.6 15813173.3 0 0 7276455.1 12795956.6 0 0 8051266.3 7244627.5 0 0 0 0 19145348.7 22390483.7 7298669 0 0 0 0 0 0 0 5226888.3 0 0 0 0 0 0 19386109.2 0 0 0 0 0 0 4457423.7 0 0 5117784.6 0 0 0 0 5132258.7 0 0 3097096 0 0 12846942.2 17972246.5 0 0 7751643.3 0 0 0 0 0 0 0 0 0 7042721.7 0 0 8295885.3 0 0 0 0 0 0 0 3447306.2 3317881 11716498.5 12837749.9 0 19946688.9 0 0 0 0 7248759.4 0 0 23247048.8 15827241.2 0 4789929.7 0 0 0 6159988.6 0 0 0 0 0 2925578.8 0 2997485.3 0 0 0 23681795.1 7660704.8 2991840.7 0 6973661.5 12479606.7 0 0 0 0 4922341.7 0 6982953.4 0 20088562.6 16321743.3 0 0 0 0 10209086.3 0 9133168.8 0 9069964.1 0 0 14444137.5 0 1435793.7 0 0 0 2059456.4 0 0 0 0 16254943.9 0 11807514.4 5654562.7 9577513.7 0 279.2011_239.5 - - - - - 279.2011 239.5 4 279.2235_224.8 8213137.8 5778678.1 15469997.1 10212880.7 8060021.4 12738771 5506320.1 7540153.8 15426502 29323877.1 15022398.3 8216825.4 8461538.9 5263988.8 9650487.7 11923857 9689807.3 12051482.2 11128346.7 26722229.1 39544816.1 13273662.7 4843728.1 8890426.4 11823556.6 12231614.6 11478865.8 11471149.6 15046515.5 15350385.3 15568564.9 11701332.7 31351677.1 17679118.2 10389577.2 15850057.8 16858967.8 10920335.8 4656367.2 16543336.3 2138000.4 12853019 27636844.8 16103710 17231914.4 6669177.3 20013693.1 7516169.6 10659235.6 10638058.5 8944099 8474893.9 14059232.5 15996465.3 11458427.3 5785460.7 22598020.8 21869417.5 7573264.7 18053295.6 11630562.6 16799473.6 3571445.2 5892302.5 8489809 24418802.4 4716083.2 6071795.6 19149393 25598986.6 13880353.1 23420913.1 7512767.3 26289523.3 12087410.9 14852771.7 3037267.4 8439694.8 20263807.5 19297582.8 15519660.9 9732252.7 16944731.9 7286604 6393349.9 2493155.8 8840710.8 2950580.5 19377602.7 17737524.1 8442907.9 10953575.9 12096404.3 10362664.5 19567072.5 14544258.1 28896840.7 9515953.6 10051963.9 5879781.2 6077187.5 10257913.9 9827796 5165993.4 30177489.8 10147441.2 18881395 10075199.6 28786237.3 19538776.6 7050906 10677005.7 19866189.4 9026090.3 28518974.8 4754427.3 25337009.5 11223183.8 12908452.4 16189684.8 1331157.9 18126661.4 16109948.4 10602118.7 18943977.5 23679031.9 16003449.1 9520830.2 11535667 15722812.3 3694159.4 27273336.6 15996113.8 13718190.2 8502846.1 6785581 9476078.2 0 11599904.9 17782348.6 6600544 11597590.4 1814903.9 2353179.4 14962888.6 16811800 11399911.8 11763370.7 6890236.7 7484213.7 11179131.7 10360682.4 8357350.8 3763042 26510602.4 6840371.6 13588637.4 8772156.2 8518999.4 17433214.3 7272549.7 7574320.5 11108149.7 25757284.9 17779716.5 20590821.8 21231054.5 21570850.1 8331812.5 9466440.4 13943512.9 5433539.4 5353628.1 11813164.6 12041366.8 4679172.6 30547374 12579933.7 22647448.9 15110472 14719709.5 3268507.6 11753938 21422374.6 21711580.6 8990735.3 9302249.8 8818044.5 7402543.7 16892225.9 1741904.8 6856436.1 21110292.1 23045551.7 24512145.9 5449418.5 14628280.1 14925874 6193152.3 6762736.4 10251239.8 13098032.2 14495804.2 17503168 8191808.4 8589914.5 14950385.8 11965885.2 8255757.2 13479301.7 17927253.5 28292719 13491906.6 9151399.2 13682748.2 9287448.5 46074241.1 10596171.4 10699653.3 14672166.1 27770842.4 13649942.6 8892912.6 12214327 18857781.6 12387651.3 6633408.8 8910391.3 15928750.7 5997549.7 15123382.3 9949273.1 9809201.3 13482246.7 8167313.1 17307865.6 3565620.3 12812868.5 16092398.5 21993380.9 3586077.1 16526184.8 10214540.1 9723369 9769130.2 6645860.4 6856377.6 279.2235_224.8 C06426;C06427;C07289;C08315;C08364;C15201 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N;NA;NA;InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N;NA 279.2235 224.8 2;2;2;2;2;2 279.2328_242.1 5638600844 4961596615 6626446650 6306265309 5897237954 6053596465 3490157505 4422984838 7432743948 15868999123 8974820329 6085388168 5602792994 3723462646 5437401446 7039858146 7274952211 7977472793 8717426425 12592371519 20638914062 8312107994 3423035914 6349388978 7805080032 7398856473 6922105528 6972913654 9398965320 9231762148 9691241860 6529373794 14161607566 12256208879 3860000074 8960316517 10311225791 6918861670 2814006613 8905197509 1102639632 8678111396 13270141697 8530101706 10169345313 4037147518 9381140345 4449591347 6485155047 6348633189 5592505785 5518744820 7910434775 7767185761 7128688475 5908527947 14543427870 11468644833 5073838399 6524599959 6675368908 10116563971 4367389701 4246336829 5379163476 13674732053 2341442348 4786688572 10733472092 14754953939 9010822228 12518219830 5615906290 10825127687 8329921239 8207846033 1733857085 5617681478 10580796304 13446793665 8262440483 7421429560 9246619495 5466557695 5738340254 1459717024 7797497899 2891833671 6140626010 8718467222 2921559379 6651384543 5555299400 5662131509 8823427698 8545972509 15172507161 7257140129 7325835056 5228812120 5186680554 6836637951 6809648028 3631423544 16757107253 8407091284 9387926089 6615835722 14839352461 11325136607 4823593608 5615725794 9498826805 7180065231 16998771439 3969220488 10903073256 7067374500 8172005763 9952625510 1773870148 10221923211 8543865045 7109210166 10796266966 11296208013 7179378019 5895736586 8767465158 6398009891 3457288465 14192739512 9466306955 7665808309 6106267415 5331933042 7015981832 2923711409 8760368432 11347659601 4714591914 7412190743 2082322892 2316037358 7880417742 8694749981 8574002216 8634182999 5877118154 5549622288 7790541357 7694039310 4374534874 2828461439 9707677776 3662326466 8804414678 5839680672 5372464576 8720997490 5243836984 4663425195 6581681786 14326080673 8120975517 9355002099 11993850624 11316432474 5105851346 6404019699 8990926382 4473124112 4177972347 8415506465 7869502674 4763125501 14584209406 4022718530 15778653436 6787758671 7163118780 3442540866 6146559230 13967496470 12205778276 6439334126 6678437486 6137971651 4297966094 8734357273 1479100803 5233291119 10768352813 13343238716 12446371897 4231983311 11021270859 7157616690 5154053101 5043328780 7235798012 7155510672 10618576429 10054837051 4643389123 6261675875 9144626348 5580707888 4631251320 6839349407 7559983087 11366256492 9480309112 3996604347 9592048885 6599596369 21418882996 8516024455 6502170228 6813840367 14055530408 8624649100 6847431464 6760534656 10576136984 7429744249 6209431733 5017561532 9458009696 5350964908 14394802442 8700980500 5623496590 7566209872 1980855866 8806682862 1133752248 8255652665 8315728843 10334935022 1190608567 9552053425 5131569776 7057888475 6995221866 4883736063 5026766967 279.2328_242.1 C01595;C04056;C08282;C08321;C08459 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Chaulmoogric acid;Malvalic acid;Stearolic acid;9-Stearolic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N;NA;NA;NA 279.2328 242.1 2;2;2;2;2 279.2624_240.4 0 0 7158613.1 0 8454198.2 7354512.2 0 10501893 29455029.3 14343117.6 10589630.8 10606781.4 9904962.2 0 8106553.6 9836934.3 32468149.1 6189862.4 9161771.8 25908822.4 0 7177195 5609821.3 5596157 0 7008645.5 0 5472637.6 0 12358825.5 6303142.6 0 21427702.4 23020383.2 6048325.5 16444684.8 17632276.2 6845173.3 5708301.5 7701877.9 3687899.3 13173898.8 20164502.2 8359751.6 12507797.3 6538475.7 8983087.4 6063146.3 7817690.1 0 11237796.9 9032642.6 6006561.3 20993483.8 0 5585555.2 26468844 17778196.3 0 16774861.5 5455376.6 8924862.5 3707680.5 6002826.9 6078345.1 16038684.8 4166896.3 1196169 8542756.7 22569058.8 0 10498122.6 2995758.6 16500958.3 23905559 19808784.6 2586895.4 7335976 14833445.8 26270172.7 12539113.5 6512697.8 9362434.5 8592879.5 13653776 4006856.9 14287378.1 7852774.8 7942722.5 20091697.2 6102994.7 5104432.4 6861697.2 7915638 11547621.2 11012225.6 11939521.9 14074145.2 10711124.4 4536846.1 6841211.8 7900503.5 16511546.9 4486304.2 32347022.1 0 14424336.9 12815560.7 20911026.9 19561824.8 8099093.2 4899318.2 14094883 8060405.5 0 6242596.5 15313226.1 13803028 7823065.9 21702801.9 6712294.6 0 11658053 0 19679939.3 11226844.6 0 4164476.7 0 0 2780939.6 24239952.9 9011162.6 16370634.4 6677727 0 11771650 740651.4 12793027.9 10978732.6 4719371.6 9714816 1123517.9 1632290.1 11464937 10731426.6 12566572.6 11064610.2 0 8738546 6144175.8 7452723.6 5510014.9 4402747.7 26733631.7 4959260.6 0 0 7037800.4 10539149.5 6100660.5 6085201.2 7551161.3 7557762.3 13248169.5 27811582.1 6452069.7 18780871.8 7222411.7 10518445.3 8868256.8 6567024.1 8294636.4 13997393.9 0 7590907.1 26896226.1 0 15674186.9 6372042.3 9607998.5 6888373.7 14803179 26136633.4 21355214.6 17296118.1 8718700.2 6962516.1 5439386.6 11430043.1 2268482.5 7357396.2 11224776 9089372.3 16347970.3 8828738.2 19067472.4 0 5650352.5 4761905.4 5333010 0 13179766.9 9366016.4 14016326.4 0 14798734.4 11041743.4 2851423.5 11677761.6 9339380 27925745 0 5566167.3 21621271.9 11372776.2 14749739.6 16991411.2 2470717.4 17315741.4 0 15342422.1 10541133.1 0 16682330.9 7887975.4 8057759.6 7170623 11002346.5 8967029.2 25542024.3 15248709.1 6550729.3 8492465 4146300.2 8612876.2 0 0 893074.4 0 1499488.5 19433929.1 10282937.6 6449883 11821542.6 8277596.7 12578380.1 279.2624_240.4 - - - - - 279.2624 240.4 4 279.29_240.7 0 0 2473980.8 0 0 0 1061355.7 0 0 0 3457873.6 0 0 0 395462.7 0 0 4577384 1923707.6 0 3436586.7 548628.7 1260478.8 1932923.6 0 1564873.3 1673325.2 200362.7 1447982.5 3950899.3 2320488.6 0 3921083.5 2603008.6 2972371.5 1544530.2 0 1152188.7 0 1449942.8 0 3861018.2 0 0 0 2992204.6 1288189.5 0 450998.8 0 0 1298856.7 0 0 1699911 1647025.2 1957312.3 2157130.5 0 1740670.6 1577642.6 2563025.3 0 0 2485905.8 0 706386.8 1514052.5 7941504.4 3145809.4 0 3869083.1 0 0 2244710.8 2056868.9 0 1097955.8 2687980.3 0 0 0 2544356.2 1003468.1 0 732791.1 0 773333.5 1465902.8 2059080 0 888602.7 870840.1 1098500.1 1423265.2 2532720.6 3290932.9 2793960.4 0 1598147.8 0 2115023.5 950649.9 848420.3 5726169.3 0 0 1675397.7 3431443.5 3280246.5 1153951.9 0 2868118.9 1036236.5 4565819.3 698770.6 3702529.7 1578182.3 1536584.4 0 0 0 1457022.8 2422807.2 2631480.4 0 2460584.7 0 0 1184000.8 0 4999921.1 0 0 1233795.2 1522327 0 0 1218740.4 0 579162.8 1263162.5 994566.5 0 1584035.1 0 0 0 0 0 0 0 0 229392.5 4163717.3 0 2115125.1 627945.6 0 2289144.9 0 0 0 0 1796112.1 0 1751833.2 0 0 1224569.3 1120022.8 0 0 0 0 0 0 0 0 0 0 0 1494771 0 4851920.7 0 0 0 0 2025309.2 0 1260352.5 2145169.8 0 0 0 2773333.8 0 0 0 0 1759605.3 0 540936.3 0 0 2751049.5 0 0 0 0 2964416.1 0 0 4214445.5 0 0 0 0 1570415.7 0 3047542 1436217.1 568517.3 2639946.7 0 0 0 1031721.5 509148.5 0 0 1626209.8 0 0 0 0 3125192.7 2894724.6 0 0 0 1090695.5 1068380.6 3051760 0 0 279.29_240.7 - - - - - 279.29 240.7 4 279.3169_240.1 42276511.9 41268790.3 56686423.4 49341689.1 47733451.5 49727442.4 29129555.1 39006037.7 62081405 140911256.2 79132524.6 49132146.6 47690149.4 30065641.7 44661112.1 59766766.4 63322252.2 68815464.1 76493071.6 111793364.5 176564647.6 73031469.9 28140052.8 55804421.3 68903718.1 62942473.6 59922756.4 59647691.2 77233119.6 80262045.8 85382701 54682614.8 121707677.5 107182623.8 47815769.2 76948603.9 86375976.9 59148963 23144683.4 76655084.6 7893413.8 75833063.9 115642792.4 73072252.4 90329695.2 32632998.7 82807324.9 37837876.3 56878156.3 54451572.7 48043485.5 49552852.3 64254995.1 67496073.1 60454302.1 50956631.6 123829036.9 100440731.3 41333381 51761826.8 57718110.1 86933865.9 36813682.8 35038380.3 44345533.1 120388227.3 19651928.2 41306827.2 89127820.1 129359719.7 78129165.7 107529888.1 47332478.5 96208239.3 74474553.9 74419776.8 14218369.3 48570836.2 86965952 119313136.4 69604622.9 67480865.5 81510557.5 43065154.4 47251024.5 12156122.5 63220383.9 22328914.4 53536696 75349302.2 25376468.5 56234680.9 47808500.1 50660004.5 75675953.5 75229944.4 134307769.6 65508798.7 63053487.4 46822289.4 46987380.8 60378380.1 55752395.5 32286152.2 154214368.4 69071245.2 80706223 57819773.3 123417048.1 93547782.4 40902649.5 47898268.1 84660634.3 60316883.6 152910562.4 33656647.7 83953525.3 61782448.8 70287942.2 87027832.2 14967002 83708191.9 68709549.4 54662131.4 89618516.4 98238263 81691739.8 47761088.4 74035275.7 53208573.2 28609795.3 122755448.7 73525965.4 65319799.4 50853452.9 43233142.1 53415480.2 32614926.7 73762825.4 107018350.6 42456356.2 67719814.5 18086437.3 20477879.1 68450140 79492188.1 73558072.1 76228419.7 47857854.1 50601882.1 70488395.7 67954262.6 39600972.6 26148795.3 127205721 33699800.4 71729803.6 49536468.1 47511874.6 77054782.7 44312402.1 40741955.1 57057694.4 123402363.4 71443503 120379471.1 100287161.7 96943925.8 42857887.2 52167525 72217782.6 33420517.4 35239271.1 63620097.4 66899430.7 35003460.6 122543780.3 34503612.6 118581177 55185572.6 59185952.6 30363120.8 52746699.7 119007423 101580977.7 54515513.9 54602171.5 48839951.4 32539465.7 74872184.5 13596422.9 43903987.3 85035201.9 105089340 99281924.9 36235203.8 79924143.7 90348645.4 33031410.2 42798875.4 56208029.1 56595753.7 86705963.5 81378452.6 41487330.8 52579358.8 69909919.5 46244653.8 39181233.3 55186430.5 55006835.8 89724435 79792568.6 35679009.4 78692593.6 57139308.9 190338929.3 74992433.3 61538212.7 61821765.3 130766473.6 71658755.1 61905806.9 57121444.2 95402312.5 65464470.2 53932648.6 42429377.5 81839115.3 46163523.7 122793716.4 76866243.9 48639436.9 68209811.3 24485989.2 76083209.3 8774671.3 72992266 73490502 87177818.6 9484897.2 82370996.5 45064167.5 62668229.4 62631129.6 42512897.3 42689826 279.3169_240.1 - - - - - 279.3169 240.1 4 279.6141_35.9 4698461.7 5419154.2 5208816.7 5381436.1 10309652.3 5229913.7 5804108.3 2795601.4 4390793.8 23560038.9 29773640.1 13037466.9 9178291.3 18520031.3 6892199.1 6623664.3 11246521.2 11706279.5 14765106 3744733.2 5297460.4 6562883.5 5547575.6 5746489.5 4092513.3 4904277.9 4959630.5 13042777 5870400.9 28687923.3 12234306.1 2804683.7 10424839.5 5499755.3 19223051 10266921.4 5561690 4732329.9 5979928.2 12695640 4498483.6 13220827.4 5904197.6 3699335.3 23640837.4 6189499.9 5913129.4 4241846.6 4613273.2 5255363.3 5821536.9 2713628 13150174.9 3582475.6 7391066.6 6618138.9 4393746.3 3880031.9 11064562 6950917.5 5096879.9 7778081.6 4934765.9 8032715 6911096.1 13160829.1 6422352 10292606.7 8613611.6 14068920.5 5503878.2 3159961.5 1358541.5 15820854.5 4321284.4 3968735 2654200.2 2482807.8 16471660.2 3648306.5 10314417.5 5038611.7 9463539.8 24535898 14873649.8 6941519.3 10155486.5 12126245.9 8780796.6 13239667.6 5537292.2 12455687.7 3559681.9 18159807.1 23980391.2 19706635.7 4857414.5 5329041.4 4880600 7341386.7 4586282.8 2448242.7 3134073.3 4216716.5 4683842 6153450.8 6186798.8 13490061.5 5640216.4 10640759.8 1943188.2 12417690.1 2192912.8 7489992.8 4807970.6 18721986.7 5320089.5 13488056.3 19388557.5 7468532.8 12222450.6 10862773.4 7257914.2 3490706.4 16626281.5 3121805.5 12399998 5207212.7 5239343.7 8493261.7 13615507.7 21869832.1 11195759.7 16711048.6 11884869 20402035 10369410.9 15508192.5 6624724.7 6375450 4879756.1 22065665.2 9926575.2 9855028.2 6084092.8 3740562.4 4328638.9 4411717.3 3992777.7 6620030.5 6755383 5326055.3 10179474.9 22784644.9 4211800.4 8085018.6 3524308.6 8674472.4 7742812.6 3260925.4 8346112 3586885.2 4682710.8 4365429.8 34328205.1 4465665.6 2889062 14059471.1 4148337.3 3417741.2 4965991.6 9789246.3 8673311.9 6048263.8 5462886.3 10606587.9 4552485.2 4264931.5 8924319.2 5397734.7 3708751.8 4301983.8 17058677.2 9836321.7 23219284.3 8453068.2 17411424.7 10346154.5 8467410.8 6643779.6 4130447.6 8086860.5 11016170 24591914.5 15345460.1 7202590.2 7766112.4 5775226.5 6599931.6 5479910.8 4235885.8 3796089.6 15897431.7 10555045.4 7037355.4 19148984.1 7916663.5 4989301.3 6716729.9 5441840.5 2478984.8 3164339.7 6567108.2 8900001.7 8835291.4 7704556 7892200.3 30049504.3 931307.6 6329570.7 6800159.6 7426549.2 3329494.1 3877139.9 8820961 10612689.2 6566650.5 9774510.7 19557225 19821120.9 28620503.2 18720379 2633748.8 15314850.3 0 7090753 5783104.1 10461738.8 7475858.9 4725048.2 2923939.2 11873846.9 8656089.6 4599427.5 4189253.3 7142236.3 5095416 279.6141_35.9 - - - - - 279.6141 35.9 4 279.9893_24.4 2515133.8 1789366.6 2088972.9 2138267.3 2922328.9 5336495.8 2312561.4 2396483.4 2473611 2396505.4 3754728.5 2668528.7 2540530.2 4246537.3 2939759.5 3660696.3 2794500.5 4050318 2109453.9 1618702.8 2568179.9 3176338.1 2371651.2 2723146.9 2899297.6 2206767.3 2442251.6 1922072.4 2576099.9 1857809.2 3183279 2399145.4 2736494.6 2589732.9 8085401.1 2510764.7 3106772.3 2368469.3 6346785.4 3666108.3 2144160.9 2628052.3 3079001.2 2390903.3 3159813.8 6588981.6 3307659 6179553.4 2300418.4 2122409.4 2145593.6 2253798.3 2123173.1 2171469.4 2827308.1 4313402.3 1947219.8 2189468.4 2796084.5 1875613.3 2319445.4 4368415.8 2856281 3033288.1 2544188.3 2695418.4 2249400.6 2759202.8 2796871 2339293 4465574.5 3691965.4 3188203.4 2725829.6 2152254.6 2047747 4353471.7 3630574.5 2997655 2414912.4 2097925.9 5304739.7 7854215.1 6461258.6 3390071.6 2412994.4 2697240.8 6611504.6 2898356.3 2409170 2495890.9 2052433.3 3339338.4 1140974.1 4593203.7 2361850.7 2076809.3 1956161.5 2204520.5 2002013.8 1977143.8 1927449.8 1801631 4050341.7 2465460.1 2861925.8 5038308.5 2687772.2 2693428.2 3262749.9 3384982.4 2319508.9 4153438.8 1693885 1614631.4 3076003.6 5627628.2 2980913.4 3240743 3149442.3 2801004.6 4093201.1 4086568.8 1957422.3 3331288.8 1561144.9 4042532.8 3296261.5 1103517.7 2489806 4173760 2413564.1 4311360.9 3632595.4 3020864.2 2704196.9 4962343 381068.5 3136926.3 1203289.6 3251073.3 2682130.7 2541285.4 6940821.6 4148535.7 2381762.3 1971702.6 2734239.1 1937016.8 1663556.5 1599025.3 1039192.7 1276648.1 4479049.5 3926098.7 4865062.8 2095477.4 3857703.7 2675848.8 2204060.8 2138741.8 2871440.7 3174328.9 4451926.5 6047154.8 6191518.5 2904833.2 3365558.3 2719215.8 1847796.7 2520412.2 3352468.1 2789726.6 2429842.2 1255765.5 2829298.4 1994400.1 1955448.9 3185478.3 2935710.4 3286305.5 3223142.5 3654258.5 2937982.6 3534264.2 4191768 2013865.9 3471129.1 4083509.4 5024617 2601991.1 3020229.6 1536210.3 4784523 1432365.2 3800545.2 3227292.7 2971643.6 1646932 1795615.2 1979815.4 1838753.4 2555802.8 3070698 5375293.6 2030173.8 5523389 3941805.4 2406619.7 3618673.9 3261763.9 3076317.2 3707480.4 2129410.9 3729405.2 2308756.1 2551980.2 3062028.2 1675611 7152597.4 2200382.7 7077148.1 1740882 1891489.2 2404694.3 4497394.3 2450104.9 3893062.5 2778623.9 2861999.3 3293046 2188646.9 1829299.5 3513135.1 0 2030415.3 3788989.8 5504725.9 3366883.5 3154586.4 2915052.4 2674891.8 2460366 1574016.3 1790153 2189146.9 1944540.9 279.9893_24.4 C04752;C10964;C14207 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Benoxacor;M2;N-(35-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide;35-Dichloro-2-hydroxy-2-methylbut-3-enanilide M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 279.9893 24.4 4;4;4 279.9903_261.9 1225155.4 834556.7 1207726.1 1027701.8 1638036.1 1280519.4 843693.4 969107.2 1876669.6 3255817.6 1865273.2 1025967.8 976036.5 1068830.1 1093939.7 1478596.2 1344958.6 1823209.9 1614877.9 2891458.5 3640386.6 1432904.4 789987.7 1187989.9 1414314.1 1272251.3 1349936.2 1451706.3 1443903.4 1538596.3 1561968.9 1079023.3 2013969.3 2370627.6 1344907.6 2176384.4 2649728.2 2865637.3 1316168.7 2456625.4 590146.6 2069519.8 3832182.4 2312970.9 3026286.9 1183093.8 1490771.3 1189865.9 976602.1 1086469.1 865949.4 1208040.7 1155660.1 1739266.5 1104591.3 1415381.2 3447903.9 2112861.6 1129384.1 1780186.3 1580244.9 1663420.8 1075287.6 769245.5 1072943.6 1989983.2 733617.9 1504218.8 2326000.5 2782002.7 2909412.8 1548660.9 761270.7 2220189.3 1149614.7 1185996.1 992063.1 946019.7 2235237 2683519.9 1730919.9 1583293.7 2802866.4 2203565 1187071.8 279341.3 1454593.5 1031556.1 1683697 1912256.3 640978.6 1657503.2 835638 1714916.8 1425719.1 2494537.7 3287783.6 1288973.4 1241005.9 723384.8 703300.1 1121369.7 1239347.6 925203.5 3515020 1989021.7 1707202.3 1825272.8 2785530.4 2481248.9 947148.8 1425963 1727728.1 1116850.1 3669977.8 778936.6 1967554.1 1497369.2 2155875.7 1656237.1 1079958.7 2161673.5 1719062.7 1237289.3 2733645.1 2152425.3 1427472.6 1074053 2012156.3 1499300.4 921545.2 3084725.5 1791291.7 1959236 1070413.2 1177150.3 1474362.6 741018.3 1930994 2137151.8 966367.3 1402371 297303 250880.6 2270662.1 1686769.1 1450946 1923831 735936.3 829570.6 1320023.6 1218944.9 784409.8 878543.1 2518461.2 1310366.8 1934911.1 1522525.6 1104332.6 1917426.9 1165446.3 892340.8 1218442.5 2189811.1 1361176.8 1661115.9 1641433.6 2291442.3 1044366.1 1077669.8 1589397.4 689332.4 1025712.2 1796477.6 1324558 1429741.9 3998224.3 1497755.5 3920472.4 1814370.8 1613973.8 1125284.8 1423059.8 3218027.3 2541167.3 2008988.4 1882083.3 1904821.8 1797066.5 1628372.7 427410.9 913740.9 1842124.2 2055049.3 2457139.8 833679.5 1672695 1576750 716619.8 674066.1 1129288.3 1291381.4 2775473.7 2165401.5 1183956.6 1415239.2 1803298.2 1006999.5 623512.4 1785623 1123892.2 1642842.4 2142501.7 755486.3 1857506.2 1348139.7 4008465 1861058.2 1786487.9 1842160.8 2900133.1 1937554.5 1270075.2 1011280.6 2226733.3 1945832.5 1220415.8 1049540.2 2357681 1271078.2 3453923.9 1681265.1 1177507.8 1606740.7 0 1969001.9 299418.2 2306461.5 1438215.4 1876553.4 939144.2 1987742.6 1214294.9 1288922 1185555.3 600110.7 1252429.7 279.9903_261.9 C04752;C10964;C14207 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine;Benoxacor;M2;N-(35-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide;35-Dichloro-2-hydroxy-2-methylbut-3-enanilide M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 279.9903 261.9 4;4;4 280.1008_29.5 0 0 0 0 0 0 0 0 0 0 1039862.2 0 0 125295.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1910820.9 0 983167.4 0 0 1771058.6 1152362.6 43820 2284620.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2028786.2 0 0 0 0 0 2150323.6 1858559.1 0 0 0 1072795.2 2375910.3 0 0 608796.4 0 702291 0 0 0 2901328.7 644397.5 164866.8 0 0 0 0 295461.1 0 1275180.3 0 1885912.1 0 490789.2 0 0 0 204289.1 170773.3 0 0 0 0 0 0 0 25929.2 0 0 2180030.9 0 0 0 1460163.2 0 1423667.6 0 821502.4 0 3276.6 0 726086.5 822747.7 0 1181498.2 0 571318.6 0 0 523826.3 0 0 2739356 2019088.1 463631.4 0 0 1470697.1 0 570122.4 0 0 0 1410293.9 1670369.8 0 969234.2 153543.6 2961964.1 0 0 0 0 0 0 0 2428589.9 580393.2 0 0 0 849286.2 0 0 0 187567.4 1532053.3 0 370578.9 0 1084834.3 707294.9 1833683.7 0 0 956712.7 687466.9 0 0 0 0 1926362.9 0 0 624176.4 0 0 0 0 0 0 0 0 0 0 236260.9 3400022.4 0 0 1052934.7 0 0 0 0 0 0 0 1073295.5 0 947231.4 0 1261759.4 555291.7 2771836.8 3155736.9 2962182.1 0 1376078.3 0 0 0 541693.9 0 0 1443209.8 362698.4 0 0 1504422.3 1071483 1008462.4 0 0 619465.4 622752.6 271303 0 0 0 0 723406.1 2035153.6 1363429.1 1764198.8 892672.8 0 0 37465.7 0 0 0 280.1008_29.5 C18377 Thiamine disulfide M-2H Unique NA 280.1008 29.5 4 280.1157_36.4 0 0 0 0 2141357.5 1481847.7 0 0 0 6159860.3 7888479 2442447.2 0 4961298.2 0 0 3319381.3 2823627.4 2389782.8 1494175.1 1728332.6 1973485.1 1647207.6 3196847 1082939.2 0 0 4344480.9 2200702.7 7492336.5 2770934.3 0 2831240 2123797.9 5306973.3 3287292.3 2338474.6 0 1698249.6 3397428.7 1386931 3640805.2 0 0 6385126.4 2175324.6 0 1720978.7 0 0 0 0 0 0 2352724.5 2485123.9 0 0 3382654.7 1204431.9 0 2464573.3 2869282.2 1913017.6 2619049.8 3409138.5 1950392 1958067.9 4243375.4 4859868.7 0 0 417854.4 3960715.3 0 0 0 2011378.1 3777678.7 1083851 5354168.1 2828181.8 3185236.6 5424550.7 2280189.9 1182774.1 1522755.3 2806789.2 3743077.2 3012264.4 960712 2136611.7 2302174.1 4132279.7 5463714.8 5277447.6 0 0 0 6400218 0 0 6932590.3 1719467.5 3459409.8 2424668 3700161.4 2784928 2670969.2 2930108.6 695755 2442222.9 810882.3 1956683.1 3329846.8 4481200.3 3257019.1 2791275.6 5322312.2 1118805.5 2516823.2 5066157.9 2511680.4 0 4284522.6 856705.3 3449192 1260884.2 2888776.2 2114098.7 2384152 6171936 2439280.8 5107167.1 637657.6 4831838.7 1866160.1 3760009.5 2727069.3 4341068.5 631790.5 5555018.1 2292627.6 2347506.7 2106453.9 2758009.4 0 5716413.4 0 1437148.6 2735781.8 753295 3134204.4 6728298.8 1870716.1 2368619.6 1754253.9 4287586.2 1522704.1 0 2427968.6 1514590.1 1402613.6 0 9942108.9 1555028.1 1781685.6 4296911.9 0 2203453.4 1851872.3 2984710.8 2923762.5 0 1566797.3 2755566.2 2076740.6 2143329.5 3983685.4 1932916.3 0 1033229.7 4990633.5 2749797.2 5112728.3 3200521.5 5780646.4 3342326.1 2786643.2 2201427.8 1595578 3593675.2 3559541.5 6112575.9 5075089.9 2207567.8 3054182.2 2973869.1 3216712.5 0 0 0 4301120.4 2706444.4 1765248.7 4178025.3 2825405.4 996985.5 1479406.8 1006753.9 0 0 3036165.9 3598768.7 5743651.9 3105686.6 3802289 8219878.3 0 0 2134236.7 2179321.1 3289654.8 1356617.4 3070130.1 2908315.2 1547927.3 2850973.3 4931828.6 5461707.5 8120448.4 5147651 0 4172622.1 0 2158738.4 1331925.7 2589953.6 1809952.2 1394710.6 1231855.1 3065336.8 2233876 3398030.8 0 1452709.7 1899008.8 280.1157_36.4 C14599 233-Triphenylacrylonitrile;Triphenylcyanoethylene M-H Unique NA 280.1157 36.4 3 280.1238_55.8 0 0 1794588.7 0 0 0 0 0 0 0 5351880.9 3779498.7 0 3866673 0 0 0 0 0 0 0 0 2739451.9 2293427.9 2933608.8 0 0 2614718.2 0 5689166.5 1473647 772412.9 1658621.4 4612283.5 5609138.7 1390714.4 3042844.1 0 3588261.1 0 2111918.9 0 0 0 2839666.3 2439560.9 3784820.9 1575481.3 1981944.5 1970422.6 2315206 1942193.8 0 1981166 0 2663307.2 0 0 2469409.1 2842461.6 2025075 2330789.8 1435749.1 2733186.9 2667067.2 0 1888067.8 2498608.4 0 4292038.9 1524886.8 0 6113303 5546248.4 0 0 1867752.2 6960028.2 3391431 1785821 0 2666340.7 0 2991286.2 3052775.7 1310458.6 2773074.3 3116003.2 0 2742113.1 0 2156637.1 0 5770762.3 2856121.1 0 0 0 1922380.7 2080372.2 1542470.8 1496730.4 1354558.9 0 3993329.2 5200494.8 1306256.6 2657668 3778167.4 3176216.3 3209948.5 3839279.6 1477561.8 4380457.6 2134066.7 2108485.2 0 2095804.1 5835500.9 3048787.1 1169739.9 1576342 2907337.3 1332201.9 3342076.4 1775642.1 3080163.7 3089388.4 2031602.6 3307775.8 3019508 6583190.2 4374578.7 5731097.5 2596632.3 4184352.9 0 0 3387141.4 3609741.7 4040301.4 2532390.6 1005934.1 2722112.9 3837845.5 2567441 0 2042340.9 1339205 1960979.4 1683822.5 2160814.2 2982639.8 2623484.5 4890972.2 2613106 3119777.9 2276931.5 3041439.4 0 2249347.6 2460264.6 1623945 0 5784513.8 2693272 3471921.7 2910575 3817965.6 3267715.3 1885897.8 2403065.4 5739761.8 0 1628417.8 2459364.7 2341497.1 1998898.2 1358940.9 2229843.6 4710972.2 2574443 2803756.1 2514288.4 7145564 509153.9 2095379.2 5114502.4 2787050.5 2654461.6 1672750.7 2389202.3 5112980.6 0 1500723.2 3037564.1 4444231.6 3590899.1 1841250 1559465.5 1605531 1073046.4 2652664.7 4334585.8 2165276.3 5930552.7 3555799.3 3460923.8 2379771.7 2104017.3 3449334.7 3602145.9 3986624.3 3251421.8 0 0 2136948.8 6645348.5 2032007.9 0 2191738.5 3491971.1 1581467.1 1535700.1 2388153.9 3257135.7 4607294.2 2161289.6 0 2947341.3 3787417.9 6296330.6 2573636.9 0 0 2056502.1 1839352 2508719.5 1427995.9 4701013.3 1334376.3 4144493.4 0 1775075.8 1550113.7 2726535.6 3000520.4 280.1238_55.8 C07868 Metoclopramide M-H2O-H Unique InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N 280.1238 55.8 4 280.1504_240.1 9582277.4 5205646.7 15986444.2 11289524.3 7757497.5 6491126.2 0 0 11902627.4 17202263.1 14018994.7 8738146 0 4170181.9 8936347 10997241.6 10874096.5 13558260.8 11825760.1 24307667.6 22317227.7 8152333.7 3516606.1 8399644.8 12234520.9 11729644.2 9621796.6 9753782 17057847.4 14274123.1 17217750.1 10096367.9 22797185.9 17566663.3 8569901.9 14813192.7 17366309.3 8023378 2379962.9 15252904.4 357331.9 14112999.8 14562605 14102813.6 18997563.1 2527637.6 15170812.6 5951050.5 11423432.7 10318722 10604507.6 9442092.4 10816884.5 12564092.6 9137151.8 9095158.6 20645728.5 17778345.4 9023315.5 12216156.5 12453408.5 14550124.1 4981332.7 7746320.6 9958616.2 19437292.5 1918292.4 7300995.6 11492304.1 24052308.3 15466590.5 20695503.5 8510797.5 17213197.6 12451739.9 13435585.3 3367389.6 10052951.9 17493406.2 20571860.2 13996861.4 10519853.9 9570753.1 8516377.4 9146900.9 1722066.9 12131341.1 3996234.2 10727954.7 13213829.8 2845146.9 9020566.2 8628874.3 7310913.8 12101544.4 13087576.9 23427665.1 15091383.5 12036347.2 8934953.3 8291244.3 10968351.6 10433481 4961115.8 27138903.3 13197486.2 11661414.2 10180328.7 23827970.2 16810252.4 7240152.4 7840230.9 14316271.5 10800468.5 27747234 5775239 18054117.6 10830603.7 12022520.4 15043283.9 2483424.4 15360548.6 12488980.6 12603821.1 10927217.9 16677845 14928746.1 8156755.2 12414877.2 9109781.4 5080477 20283212.6 14418203.3 11320918.4 9003921.4 7485841.2 10212958 5593964.2 13307607.4 18884155.5 6990286.5 11843617.7 3025168.9 3390892.7 11908680.6 14125704.2 12206862.3 14233786.3 7948150.5 10012464.7 12364955.3 12013824.6 6974912.2 4675009.2 22627361 5808010.8 13710490.2 9948615.4 8178544.7 13950719.3 7866436.8 7283564.8 10205276.5 23202386.5 11400638.5 20901251.3 17135237.3 15969199.5 7553746.1 9710255.5 12426992.4 6301300.3 6794673.6 11641406.8 11372965.1 7128505.8 20425761.7 7041343.1 23229172.6 10479529.4 10609013.4 5563151.2 9080372.1 21529076.2 18088744.9 9165860 9957025.6 8656792.5 6741753.8 13421907.5 2642278.8 8922266.9 16540355.4 20276823.4 18245531.4 6333271.2 11617710.1 11416154 5128356 10662201.2 12346970.1 9068896.9 12737330.1 14724408.7 7041186.5 9970889.9 10849268 9168074.4 7796975.4 10119336.2 10690875.6 17385525.9 14482461.5 7367823.3 12711045.1 9195535 36338643.3 13200087.4 10643555.9 10083228.6 21630822.7 13828266.5 11211409.3 10775899 16609702.7 11498814.5 9451065.3 8012555.6 14682915.3 7971110 20922499.5 12869221.3 7968686.3 11939949.7 5520973 13874926 2213821.3 12035952.1 13431744.3 14986181.1 2235519.5 14914271.1 6385842.4 10962066.6 9873322.2 7856425.5 7358595.5 280.1504_240.1 C11767 Xanomeline M-H Unique NA 280.1504 240.1 3 280.1517_78.8 0 7627720.8 22046274.1 21489988.7 2578930.2 2678743.2 0 0 0 2748615.2 2734327.3 3128903.4 0 0 2658915 0 0 0 2922128.5 2597906 2667451.5 2702438.9 2561894.6 2662465.5 2569700 23580301.3 23670796.2 2575370.8 2819280.8 2577889.8 0 2646038 2657026.9 2583784.5 2538154.1 2596223.9 2666520.3 2755061.2 2727611.4 2632806.4 0 2697550.8 2920671.6 2836214.2 2707982.8 2857505.1 2653674.3 2772472.4 22070517.6 20796577.1 8345698.9 8765086.8 24619486.5 24133680.1 2981213.6 2942460.3 2822445.7 2947811.3 2865346.1 2807054.8 2901854.4 2974335.2 2858685.4 2883483.8 2760112.4 3006490.7 2891106.4 2807096.4 2857523.3 3047244.7 3031133.1 3168040.4 2800194.3 2854287.6 24819911 25667999.7 2963398 2872097.5 3049924.8 2925930 3014818 2968722.2 2952715.6 2800938.2 2980429.8 2774394.3 2955378.1 2887809.6 2934118.1 3128155.9 2932715.4 2961731.7 0 2851520.8 2864408.3 2924677.3 2938051.1 23369572.1 22011144.1 8831825.7 7571207.6 22883831.1 21729515.7 2824580.8 2725672.5 2637062.7 2664508.7 2701906.3 2593500.9 2750984.1 2773244.6 2659257.2 2821387.4 2797197.2 2771911.5 2588387.6 2958560.3 2858632.3 2627615.6 2717817.9 0 2663663.5 2752564.3 21345739.1 2690852.1 2656957.6 2997071 2648896 2719450.8 2651150.4 2730573.2 2689959.5 2659763.6 2707788.7 2647266 2590006.7 2793061.8 0 2772759 0 0 0 0 0 0 0 26788363.5 26810837.6 8815918.2 0 9394386.4 8737904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10746733.9 9234357.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15518636.3 15516969.7 0 7178329.6 21231292.4 19467120.6 0 0 0 0 0 0 0 0 0 0 0 0 2275079.3 0 2685232.5 2374995.8 2333714.9 2333626.1 2270224.9 2268596.2 20447810.9 19962859 2324566.2 2662357.7 2200471.6 2360730.6 2370165 2199270.9 2309707.1 2214955.6 2462472.1 2238233 0 0 2207150 2289077.8 2234796.3 2261213.8 2312397.3 2243599.1 2220489.7 21745858.8 20985826.9 7413034.2 2199429.4 280.1517_78.8 C11767 Xanomeline M-H Unique NA 280.1517 78.8 3 280.1669_166.6 0 0 586773 610657.4 1406353.3 126940.5 0 0 0 0 0 0 0 1329281.6 0 0 0 0 0 0 0 0 0 0 353141 0 198936.5 0 0 0 0 0 0 236408.8 0 229470.2 0 0 0 0 0 0 0 0 122945.3 0 0 177185.4 0 0 225410.2 0 0 257925.6 0 0 0 540694.6 0 0 338632.7 0 0 0 0 0 1819569.6 0 228301 543369.6 0 0 0 0 0 0 0 130059.9 0 0 0 290950.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592318.3 263180.6 0 0 0 0 0 0 458580.6 0 0 0 0 0 0 81572.5 0 0 0 0 0 0 1360701.8 0 0 0 0 0 987654.6 0 0 0 0 0 151899 0 334441.3 0 344468.4 0 226607.5 328943.6 0 0 0 97730.4 161085 125027.6 0 0 0 0 0 0 0 0 228581.1 128216 0 495373.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230805.7 0 0 0 0 0 490483.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339317.1 0 0 0 0 802845.3 481416.6 0 487880.7 0 0 0 0 0 0 476029.8 353580.6 0 0 0 0 0 353648.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224762.2 0 0 0 0 0 0 0 0 0 0 280.1669_166.6 C09065 Baliospermin M-2H Unique NA 280.1669 166.6 4 280.2274_227.5 0 0 0 0 0 0 0 0 0 0 0 0 0 747190.5 0 0 0 0 0 7737805.1 0 0 0 0 856266.9 0 0 0 0 730698.5 0 0 1192375.5 907273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1793236.6 0 0 0 0 0 1128017.5 0 0 0 0 0 2338551.1 0 0 0 0 0 0 0 0 0 0 3196051.4 2544087.2 0 135139.7 0 800714.8 0 0 0 0 0 3052946 0 0 0 0 830289.2 0 0 0 416347.2 960781.8 0 0 316072.8 0 0 0 0 0 0 2407713.7 0 312932.2 0 0 0 0 0 0 0 0 0 0 582460.3 0 0 278128.7 4223830.7 0 515703.5 0 0 5492001.9 0 0 0 0 0 0 0 681380.4 0 0 0 0 0 791627.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587203.5 5220194 0 0 0 0 0 0 0 0 831217.4 0 0 0 0 0 1069681.6 0 574424.5 0 0 0 0 304146.9 0 0 2031492.9 0 0 0 3365517.9 0 943885.3 0 0 0 0 0 0 0 6120862.2 0 0 1403358.6 0 0 0 0 0 0 0 0 0 0 566216.7 0 1163606.2 0 1943308.2 1743079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.2274_227.5 - - - - - 280.2274 227.5 4 280.2361_242.2 1076600847 993617562.8 1312483727 1253534497 1123487576 1178310878 676620744.5 848816701.6 1440943612 3009053939 1763067300 1179435552 1094056818 721585536.9 1064103584 1360235377 1426635631 1555354576 1667363844 2465039690 4070072847 1633862568 665450338.3 1239419787 1544619583 1448913217 1350769926 1361170241 1839727312 1791765207 1898066015 1268057661 2759463933 2416164230 748614912.3 1741059719 2017899018 1363954931 545339317.4 1735297065 210437001.6 1691217742 2604753448 1673489414 1974534006 781840674.3 1839465173 866355062.6 1264646368 1235136479 1094762527 1077880370 1546041281 1526985940 1399711652 1156669028 2829888050 2246351720 983771188.2 1265114244 1301495614 1992458243 849897712 828643500.4 1035438818 2664577250 453463905.5 925930225.7 2092206143 2877169740 1755944171 2441915795 1088076059 2070893287 1635174524 1607747848 330106785.5 1097956227 2071422504 2623632140 1630851014 1445420825 1805594992 1074722452 1103974285 284710220 1520756025 549753126.4 1197995811 1710555381 545171578.8 1305470597 1087746953 1083191674 1736426307 1688415921 2950361044 1425806433 1453589935 1029292031 1028965205 1361429801 1320031884 707509774.6 3275200230 1644252298 1832440220 1291972479 2877257191 2224109615 930402385.2 1074778075 1806247362 1381283848 3385704328 770442232.3 2105747024 1391697414 1586006823 1922709991 344928367.4 1956373646 1684797701 1407692840 2101337033 2241504113 1393887570 1151180623 1700484290 1259198064 680595932.7 2740611182 1829538123 1478286249 1180204349 1046814930 1355383812 572318438 1756269407 2238862559 919982481.1 1465351968 407396221.8 453429754.1 1540389450 1704204134 1678832637 1675640474 1148058705 1088180033 1525796037 1460501516 857404791.5 556768821.5 1916185354 716846211.5 1685327118 1127538449 1046447145 1692612756 1017738823 918731565.1 1280267065 2806876137 1577209894 1799357791 2325168163 2204645988 990920831.7 1247977251 1760112335 861951030.1 842578148.7 1631931924 1580566000 931359031.9 2864488859 780621250.3 3060126278 1318747470 1394351180 660927129.7 1203818722 2796419537 2365354389 1253369930 1286347127 1186574180 852595678.2 1767782433 285348476 1007048489 2138799107 2579524972 2423470844 818297533.1 2133824841 1392999227 1006656131 980029236.3 1413919349 1393360762 2125850667 2013042399 905687722.3 1217618078 1795588013 1092231628 906088122.9 1332579309 1474742477 2224995550 1851061229 782321551.7 1875710835 1295869960 4172559922 1660656591 1296668571 1364506351 2730716760 1684283637 1350344999 1325543457 2055309267 1436599181 1208830803 965895176.1 1838229241 1031955269 2796237658 1682373022 1084757877 1492856001 375735238.5 1708752809 213316215.3 1627136541 1614840177 2013439092 224081232.8 1839104869 989328457.2 1364856476 1349401080 936277689.7 976447600.2 280.2361_242.2 C01595;C04056;C08282;C08321;C08459 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Chaulmoogric acid;Malvalic acid;Stearolic acid;9-Stearolic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N;NA;NA;NA 280.2361 242.2 2;2;2;2;2 280.2514_261.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1000654.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1874250.6 0 0 2332472.1 3134670.9 0 1813385.2 0 0 0 0 0 0 0 0 0 0 0 1090632.8 0 0 0 0 0 0 0 1702206.9 0 0 1714152.7 0 0 1882498 0 0 0 0 857207.1 0 0 0 0 0 1438670.9 0 0 0 0 0 2256930.1 2785921.7 0 1424038.6 0 1491476.8 0 0 1848980.7 0 0 2180694.9 0 0 0 0 2025725.4 0 0 0 865154.1 1029798.7 0 0 1108377.4 0 0 2010036.1 0 1757389 0 2564176.4 1155713.8 1984012.8 0 1743107.4 0 1324744.5 0 2041102.3 2400500.4 2063728.1 0 0 1915590 0 0 3093213.6 0 1347000.6 1810595.8 1531336.1 0 0 0 2253427.6 0 0 0 0 0 2107942.6 887344.6 0 0 221706.7 0 2151345.7 0 0 1017488.2 917219.4 1376138.4 0 1657630.1 0 0 1052561.8 1979806.3 1611922.8 1287105.9 0 0 0 1636812 0 2018932.4 0 2136054.9 2065136.9 1530390.3 0 0 1167918 1309215.6 0 1522106.4 0 3117194.1 1196644.3 3558642.9 1258822.9 0 1160461 0 2910271.2 2561047.9 1622635.3 1584896.8 0 0 2231253.7 0 1380438.2 1951976.1 0 0 0 1729133.9 0 1078823.1 0 0 0 2034611.2 0 0 1766229.2 0 1244055.4 1128574.2 1598753 0 0 0 0 0 0 0 2010955.1 0 0 3019620.3 2840169.9 1303757.8 1126599.6 2348032.8 1872276.5 1444565.6 1330633.9 2991358.7 989020 2210442.7 2306127.1 0 1804975 0 0 510354.4 2175217.3 0 2006888.1 590098 0 0 1568305.7 1333586.6 0 1716514.9 280.2514_261.8 - - - - - 280.2514 261.8 4 280.3209_240.2 8355492.2 7687959.2 10681784 9917665.9 8882664.2 8890604.7 5328063.4 6600584.9 11477843.2 24270979.9 13168235.8 9208780.9 8232709.8 5408628.7 7957883.8 10362681.8 10032237.7 11956852.7 13196866.9 19517369.7 31821432.5 12782631.8 4154287.1 9468327.1 12218848.4 10693797.1 10557335.3 10175045.4 13680529.9 13252887.5 14137080.8 9722825.8 21214522.7 18866484.5 8469276.7 13360128.7 15162246 8788019.8 3772155.9 11932260.9 1091153.9 13348290.8 18315957.8 13238322.1 15821831.5 6025205.5 14189978.6 6384343.6 9751263.6 8951243.6 8313428.6 8303055.5 12428127.4 11754292.3 10641938.3 8784697 22036024.1 17251661.2 7297020.5 9530776.3 9687349.8 15241078.6 6343100.4 6191251.7 7757550 20293282.7 3183725.3 6575968.8 14524696.6 22002604.1 13522895.1 19130399.2 8138634 15623693.9 13041460.1 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225686.3 327555.5 325062.5 391574 335290.5 341244.8 279494.1 299863.9 158863.2 452793.3 237872.3 228504.3 230406.5 255403.6 172057.7 188411.4 243657.6 212708.9 172942.3 190257.4 255238.2 295317.4 205854 86608 301212.3 193323.4 230901.8 0 0 159237.1 174265.1 266494.6 297946.5 243433 285550.1 253437.4 308061.7 314758 249945.4 238134.4 353267.5 290352.1 251808.4 234339.8 353165.2 416260.5 213474.7 182021.9 193911.2 354891.6 251942.6 253617.7 306406.9 181611.9 142453.8 179890.3 266987.6 220967.8 284635.3 255424 197253 251924.7 238983.1 314985.4 290601.3 51097.5 272179 295967.6 274953.5 256727.3 237469.1 245308.2 289423.6 319855.1 437866.3 271042 118210.3 48374.2 245212.9 129355.7 224327.6 243769.1 248116.6 260497.2 243804.3 282927.9 227096.7 193139.3 271936 298342.2 269106.8 312388.2 364457.9 329284.7 231825.5 257901.9 294304.5 186772.3 217860 303417.6 234244.3 328765.2 48178.6 364339.9 262742 269148.5 255905.4 288950.7 296822.6 203296 280043.6 341674.5 227962.2 228425.3 227621.4 235354.4 409750.9 141596.7 204203.8 313803.6 262504.7 217627.1 276531.5 267406.1 312031.8 344667.7 47709.8 131365.9 111878.6 148165.1 258519.7 251843.6 322320.1 308121.6 230048.9 279533.4 335000.3 214653.5 289418.6 304394.1 257903.4 378131.1 265328.3 323391.5 351601.6 335229.1 273658.2 293502.5 344880.1 299716.6 217110.4 174048.7 280992 307655.5 275505.3 248928.4 289108.8 306111.2 290797.6 185987.4 240425.1 165349.6 0 262798.2 243572.8 314384.3 188206 352775.4 290745 189683 234982.9 92026 46594.2 0 124314.3 280.9212_184.6 - - - - - 280.9212 184.6 4 280.9234_30.8 3118302.1 0 0 0 2189288.1 3135679.6 0 2742948.1 2267919.4 2209241.9 2481017.5 2327034.8 2632431.5 2387737.9 2417158.1 2282378.8 2448330 2672658.7 2647934.8 2251441.1 2049132.8 2428257.1 2217994.4 2985336 2410205.5 0 0 1770442.4 2757027.7 2508921.1 2102680.8 2287105.2 2071436.3 2140006.9 2086988.2 2599604.8 2421418.8 2695021.6 2075704.3 1401348.3 0 2550753.9 0 2972083.7 2754563.3 1202296.1 0 2652187.1 0 9872 0 588489.4 553645.4 612189.8 2964892.9 2958972.9 2778116.7 0 1630480.3 2176871.4 534749.6 2580365.5 3275196.8 2957882.2 1947127.6 3522030.7 2874129.5 3007433 1403939.2 3433808.7 3088441.1 2325112.6 2505526.8 2130262 733212.7 877535.2 1458436.3 542729.7 1824815.5 0 2827059.4 514561.2 1242606.6 2078994.9 3003934 2660355.3 2573992.5 3086142.3 2109017.4 2536132.7 2766665 2436089.5 1981478.2 2741413.9 2632603 2927598.8 2697176.9 722472.4 756993.8 612818.4 0 305653.7 139078.5 2399779.4 2452357.5 2119611.6 3030357.3 2313434.2 2653245.9 826996.3 3235411.5 2387827.9 1983898.4 2533934.5 3194431.9 1522830.2 2693542.7 2756162.9 2597117.1 2209424.4 3034870 3273339.7 2510425.1 100767.2 2575860.5 2356208.5 1879782.1 2578553.7 2430059.4 2792433.5 2031954.4 0 2510584.1 2189266.3 2180823.4 2270622 2709522.3 969254.5 2603475.7 2864377.8 2614720.1 2630703.1 2507426.3 2459176.1 2556399.7 2991809.6 841448.1 703291.5 0 0 311550 91827.3 1118155.2 2610024.3 2939266.5 2337934.7 2341126.5 1909799.4 1710742.4 2990080.5 1961862.1 1926943.8 2718989.7 2745135 2612406.3 0 2343038.1 2426717.3 2651928.4 1786073.3 2682377.9 2932038.8 2843713.7 240153.9 220011.5 2730669.7 2832030.8 2863916.1 2667558.7 2789953.9 2633561.8 2456959.5 2637099.7 2719911.9 1829906.2 2816173.7 2725716.5 2337880.8 2989590.8 2279779.7 2267845 2965986.7 1275974.1 1996560.3 2544511.2 2318573 577979.3 973817.2 144503.2 728786.4 1119799.2 771159 3106593.7 2880579.8 3104838.1 3255212.2 2406268.1 761936.6 743219.4 2074324.7 802599.8 761230 2498102.9 760839.5 774067.6 760943.3 1696731.3 1469119 793687.9 3355646.4 2218127.9 3151796.4 1237059.5 1130128.5 2304608.2 3001826.4 2980661 2890860.5 3039468.1 3023626.4 2587816.3 1679035.1 2828335.3 3175442 1866069.1 2913603.1 2776415.8 2871775.3 2356655.4 2902958.5 3059225 2861159 2558050.7 1211108.4 1194338.9 1010543.8 2945097.4 280.9234_30.8 - - - - - 280.9234 30.8 4 280.9738_181.7 0 535932.9 399059.1 280245.3 373781.7 597886.2 0 0 485723.6 0 532497.4 0 0 0 408611.2 0 0 413732.3 233165.8 0 277652.2 366768.7 445820.8 559996.2 479943.9 409865.8 343654 419326.8 557584.2 528613.7 451910.8 0 445377.2 477458.9 313937.1 469383.3 445046 379902.1 295051.2 619662.1 685624.2 554567.2 460276.2 516886 675969.3 695156.4 464023.6 283606.7 533493 580973.6 298128.3 114635.6 211537 305038.8 373725 465507.2 333896.8 475987.6 400654.4 421265.3 386324.4 337708.4 534995.6 656279.1 602572.4 546916.7 457875.9 532672.1 492504.3 551548.1 498727.8 149272.9 478257.5 489457.1 403876.2 417481.4 519055 618676 627745.5 574971.4 563379.8 640347.8 680960.1 567048.6 590094.3 563242.6 532078.1 397499.6 564456.6 501457.7 415739.6 472049.1 306405.3 524996.3 302304.5 520701.8 566994.6 331483 398554.3 376661.7 0 315587.9 477652 532746.6 532153.9 420214.2 435517.5 515659.5 556276.2 425338.1 535102.4 383772.3 436428.7 488111.3 229858.1 517461.8 316909 423167.4 520334.6 460887.2 624777.3 602837 504716.8 267578.3 488530.6 588758.2 197018 320285 627627.1 504726.7 603254.2 350275.3 368211.8 351223.4 591342.3 815219.4 491690.8 377219.5 577584.4 627858.4 483169.3 540903.2 545118.3 393623.6 612201.4 535688.1 377828.2 398844.8 260888.9 281543.3 457050.2 556974.5 440716.5 528433 444253.9 418409.2 593902.4 524465.8 248580.8 265759.6 420345 397448.7 495249.7 578294.2 621421.7 504973.1 402743.5 289656.1 457847.2 487309.3 505869.4 436538.1 464802.3 335288.4 419660.2 577305.3 516572.2 543593.4 367618.7 405375.1 401772.7 693537 633290.5 405811.5 409917.3 396515.2 679513.5 596138.7 691929.8 232263.9 313205.7 336048.9 597300.6 570631.8 631896.7 629488.1 519015.2 431267.2 134793.1 216682.2 298863.7 421448.9 560051.2 433290.3 372505.5 579005.2 431284.7 471228.7 447037.8 453273.1 428843.6 684518.3 405951.9 422730.9 410271.1 491617.2 547823.7 275189.7 378082.4 464490.9 595125.6 432157.4 576367.6 556618.1 649677.1 438623.3 535986.7 406641.7 488272.2 691012.5 500862.9 763525.4 510647.2 667296.1 253133.1 390960.3 377865.3 682813.7 294401.3 205368.4 472721.7 642489 524150.8 498819 568054.3 360824.9 316386.6 280.9738_181.7 - - - - - 280.9738 181.7 4 280.9889_53 842896.7 771960.6 10611171.5 11620458.2 2393812.9 1652701.7 1526716.5 849622.7 1519632.1 2287845.4 578924.7 781529.1 526584.2 978180.2 1880867.9 502532.2 687936.1 897796.3 914852.3 1279951.3 2299283.3 1335313.1 552914.1 592230.7 1085185.9 11426705 8134544 1353560.6 2542090.1 1650891.6 1031755.3 1415950.5 601701.9 1344402.4 1235082.7 851816.1 734878.8 1504248 656079.2 717951.3 756773.2 922698.1 866518.3 1162314.5 1253105.8 1515732.1 1388308.5 864626.5 8090276.6 4731576 1223090.7 35550.2 12285315.2 8184946.6 926358.6 1040604.1 1596723.1 2905934.6 2409497.3 908177.8 2802291.6 1363783.9 1901224 1527233.6 2202508.3 1669735.9 1301323.5 1082784.1 1678967.3 3921540 509822.5 1332351.2 1549470 743972.1 11320340.3 2805213.5 612850.7 2179045.1 778758.2 1678112.1 2318361.5 4043227.5 1270866 1723156.3 753383.2 1504442.8 925693.5 477094.2 1668072.7 745829.4 0 371955.7 224525.4 298557.6 697481.3 1416761 951386.3 8728641.1 9617123.5 25148.2 399672.9 12080837.3 11302231 956005 2639418.2 1301237.9 1214549.7 2521018.8 1678289.9 1676771.2 2628568 2212380.6 2881141.2 1591788.2 1717288.4 2426083 780379.1 854549 1582237.1 818134.9 987065.5 1088520.4 1076024.5 10072300.3 1921554.9 1017239.3 974744.5 613386.7 692883.8 553372.3 921704.3 1001389.6 1112684.7 877540.2 1137600 765881.1 1539073.4 841960.5 1356241.4 968663.9 1980729.2 890821.2 1324539 966284.3 1329818.8 629016.7 11126756.6 5574800.4 667124.5 227645.2 8745346.6 3078481.9 718720.1 0 1506888.3 439637.5 572260.8 0 0 1349829.8 1351322.7 0 0 0 0 3343117.5 901702.1 1055783.1 1771758.5 892582.5 1483893.6 1768531.1 1489345.2 12263343.3 4163812.1 1558442.6 1576703.7 1752733.1 879084.5 2399583.9 1883525.5 1691811.1 886233.9 760343.3 1318965.5 100493 1265230.6 477295.1 2978718.6 0 0 1200857 431741.7 1105270.8 1349737.8 1797627.7 6376257.5 6427328.1 738341.7 298388.9 8476124.2 8785935 818592.8 931690.7 1601217.3 1497536.7 1627851.4 1825674.4 2416625 536713.2 1819355.7 1781055 1628063.3 2254741.4 1110675 1080660 2106280.3 816737.6 1007071.6 1260714 1216844.8 934322.8 10189636.6 13323214.2 2661203.9 1771777.5 724601.1 574651.1 841211.6 1101370.7 985098.8 1106725.3 1073041.6 908897.9 373194.9 661376.2 971150.8 1181611.6 0 522218.5 372061.2 926018.9 534678.4 5858289.7 5775783.7 290008.2 835779.5 280.9889_53 C04188;C04582;C18690 S-Methyl-5-thio-D-ribose 1-phosphate;S-Methyl-5-thio-alpha-D-ribose 1-phosphate;S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate;S-Methyl-5-thio-D-ribulose 1-phosphate;Phorate M+Na-2H;M+Na-2H;M+Na-2H Multiple JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;NA 280.9889 53 4;4;4 281.0085_23.7 18720527.7 7637731.4 8949543.7 9398519.4 16990210.7 10552031 10397747.2 8703793.7 9679940.9 9038202.6 10532681.1 9968671.3 12715692.2 10878788.5 10973545.1 10251280.4 9281480.8 9260341.1 8788243.6 9661816.3 12030784 10156092.9 10877023.4 9370381 9941053.3 7071768.6 7914529.5 11305601.5 10794439.8 11186379.3 10822286.8 10375041.5 11053230.5 9861415 10759684.8 9475389 10656184.5 10778008.7 10799090.5 12264771.8 13091583.6 10307880.9 11420517.7 13450609.6 15759563.3 14279142.3 17440316.9 16462954.6 8807020.2 8172296.4 13127341.3 7579823.7 6115926.6 5403346.1 12455857.3 14639990 11709198.2 12211328.3 12991644.5 11538331.6 12620886.2 11393238.6 13391233.1 9709563.6 9096403.2 13622699.5 10897169.4 12016647.6 15160558.2 13884647.5 12967301.4 10926416.2 14531032.1 12925091.3 5786661 6169564.6 10914411.9 13209339.3 13081542.1 13505092.4 13244684 12320639 12288789.3 11228309.8 11055569.7 11980512.7 11675931.7 10445757.5 12436008 10581743.6 11739396.5 12876251.5 10142601 13276152.7 11128638 10670064.2 10718409.3 6470206.8 6337342.2 7144378.9 7188567.8 5500928.3 5419423.5 5346975.8 11652543.5 12731790.4 13355835.6 11671677.6 11921856.4 11919158.8 11571917.3 12402747.4 12832339.5 12916225.7 11609287.9 13355073 10584475.4 9871145.7 10146355.4 10750070.1 10316490.8 9930011.6 11178282.7 6283639.7 12077015.6 11687309.2 13113169.8 12107014.8 10526749.2 9329926.7 9890957.6 11307221.1 11245868.1 10260306.1 12931606 9909690.7 8746137.2 14461453.4 8928771.3 15608937.6 13604089.6 11531374.5 16245542 13832287.7 13532374.5 14166467.5 11201215.4 9777134.6 8924158 7278693.3 8068536.4 6119859.1 8582904.8 8891714 17130265.6 3730516.9 10436760.3 10144345.6 11561500.4 11149495.2 12627088.8 11132088.4 12116255.3 11858437.4 10712658.9 13928262.7 12666609.7 13502632.3 9497057.7 9289922.4 12441027.5 10808922.2 10839911.2 8757312.8 5619585.5 12168388.6 14145248.6 9973472.1 10641886.9 12925069.2 13159293.8 12353498.4 10495434.5 15350240.5 11409975.7 11640489.4 12561107.1 11866038.4 14239852.9 12955772.6 11642005.3 10475103.2 14785544.9 10817641.6 11766694.4 12659153.1 10777466.3 10913742.1 7527649 5622605.8 5443069.3 5277683.5 9796753.6 9939410.1 11538132 10457444.2 11166745.2 11174342.4 9239142.5 13375524.9 11461766.7 12328590.4 8185384.1 13111979.6 11973246.1 12575752.2 11580453.5 9668063.5 11481624.5 11898674.4 12755825.1 12599227.3 7053941.7 8353359 14997583.8 14149049.5 13005559.4 11575743.7 13117570 13989512.3 13458764.1 12117760.6 12613616.4 13920439.8 7012411.7 11925184.7 8968633.6 12146391.7 11395244.7 14345913.4 10581690.8 11002572 14877852.5 9769805.6 7897949.1 11827157.6 14294572.3 281.0085_23.7 C10056;C10086;C10088 Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 281.0085 23.7 4;4;4 281.0362_24.2 4145107.1 2926976.5 3129979 2478312.3 5553820.9 5661101.8 9282106.5 8128972.6 5921839.1 5116403.4 5267815.1 6836093.4 7025112.6 8203976.1 6251594.1 5815923 4997324.9 6494421.1 4980410.3 5833081.5 6664893.5 5582318.6 8517080.1 6140083.4 5190646.5 2171091.8 2624197.3 5592817.9 5822709.4 4547764.6 5457835 7797745.8 5792027.8 5880777.3 6427427.5 5998891.6 5741810.9 4583693.6 8690645.5 7092330.2 3767445.4 5600546.3 5481672.3 6121449.3 4639340.3 6370142 6748991 8740657.3 2741058.4 2429695.8 2803157.6 2716309.6 2638618.1 2740101.4 5493038.8 4453282.9 4112377.1 4154651.2 7742088.7 5083778.2 7845098.2 4190016.8 5286449.9 6432688.6 7421900.7 6517885.4 6259405.5 6461395.5 6820368.8 5298466.2 3804544.9 9557106.6 5703330.3 7646862.2 2728577.5 2909119.1 8016304.5 6602424.3 5066278 6103898.7 4716381.4 6447085.2 6219949.2 5918241.8 6992462.7 6703131.4 7501071.4 6283872.4 4564641.8 5255073.1 6860469.5 4564914.2 6340244.1 7937632 5006288.8 5844494.3 8089826.7 2670781.8 2845166.3 3083990.2 3307721.7 3006815.5 2598780.8 6583869.6 5918638.9 5303183.3 5255049.5 7346738.1 5150807.8 5886215.4 7410939.4 5706599 6546772.1 4867316.7 5518620.2 5743917.5 5907876.4 5617098.5 7897249.4 5389643.9 5298862.7 6217563.9 6468470.7 3323434 5541392.9 8105520.3 2748712.5 7174785.6 6252485.6 5982751.6 7258883.2 4984795.5 7568823.5 6550183 5847665.9 5104370.3 5576888.1 2890562 5799063.7 6937741.1 8854255.5 5239592.6 5191468.6 5783547.4 7234112.1 9070026 3288211.2 3518820.2 3317536.4 2478922.5 2587706.7 2640825.5 8955890.2 4998254.1 4693187.2 5414383.1 4584069.9 4976809.5 4490184 4298448.9 4831609.9 8229008.1 6994746 6982000.5 6081719.2 8777405.8 5908993.6 4457919.3 5851469.1 4653914.4 6749121.5 5361341.5 5438596.3 3043198.4 2714778.4 5644100.9 6412939.1 5908748.6 6027262.6 7041873.7 5848678 8025602 4525912 5513946.1 6039013.3 6402064.7 6939469.2 5034326.9 7716085 6294694.8 7130330.7 6809273.9 8408521.5 6168243.1 6513889.6 7357015.2 3254558.1 1862909.6 2885615.3 3566853.1 2671443.1 3118075.2 5340770.1 5634483.9 6606858.4 5134037 5950080.8 6442372 8652332.2 4420748.9 5751130.5 6002952.6 6317330.9 7201228 8959744.9 5645425.9 8068232.1 4888325.1 5064534.5 6443346.8 5481939.6 6761225.7 2723093.5 2877815.8 5484196.1 5364153 5926368.5 8915639.2 4960198.9 8229513.6 4746239.4 10164569 5053193.6 4739900.6 4679246.6 4129011.9 4981383.9 5893259.1 4810073.4 6291136.7 6509735.3 8095478.1 6037839.3 2670824.8 3526958.5 3597721.5 4450030.4 281.0362_24.2 C11736;C12739 5-Fluorodeoxyuridine;Floxuridine;5-Deoxy-5-fluorouridine;Doxifluridine M+Cl;M+Cl Multiple InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N;InChIKey=ZWAOHEXOSAUJHY-FIVUIVLSNA-N 281.0362 24.2 4;4 281.1034_40.9 13891545.3 0 11811845.4 9405122 0 0 0 0 0 0 0 6685263.6 0 0 0 0 0 0 0 0 0 0 0 0 0 9568992.8 12601545.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9760420.3 10004904.8 0 0 12304781.9 12415917.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12918614.8 10695799.1 3916320.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11411313.5 0 0 0 7443113.2 6799354.7 0 0 6317063.6 5285694.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4233782.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9815242.5 9971155 0 0 0 0 8465041.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8533449.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11522424.1 10193314.7 0 0 0 0 0 0 0 0 0 0 0 139931772.4 0 0 0 0 12798378.2 0 0 0 0 0 0 0 0 0 0 0 0 6953090.9 0 0 0 0 0 0 0 0 0 0 134737149.4 0 0 0 0 0 0 0 0 281.1034_40.9 C20287 2-Acetoxyamino-1-methyl-6-phenylimidazo45-bpyridine;N-Acetoxy-PhIP M-H Unique NA 281.1034 40.9 3 281.1073_179.5 5161996.1 1949715.1 2501077.8 2342502.4 2722624.3 0 1728408.5 2138326.5 2018091.9 2214947.2 2226830.1 2106322.3 1754919.2 2137426.2 1793604.1 2167558.3 1791014.1 2193888 2016614.8 2152076.6 2171305.5 2169619.1 2176685.3 1808932.5 2159043 2003584 2042529.1 1197195.5 2124816.9 1779756.5 2203922.9 2310489.4 0 2186124.5 3075622.1 2124059.9 2258803.6 2144839.9 1701341 2040401.2 2889420.6 2251882.9 2485996.1 4099862.1 2583515.6 3737178.4 5467326.6 4642003.7 1869186.6 1849370.3 4070816.1 2544854.9 2041023.4 2321774.6 3030394.1 3032802.6 2949543 2799687.3 0 2838162.1 2745291.3 2992862.6 2760830.1 2972446.1 2889205.2 2298647 2918615.5 3195978.9 2732019.5 2944550.8 0 1040068.5 2637479.9 2989261.2 2428722.6 2365784.5 1566712.5 2555741.7 2786437.1 2688153.2 2601077.3 1183702.8 3165032.7 2818865.9 2943979.3 1438853.8 1468275.2 2726232.5 2958870.9 1832191.2 3638610.5 2724812.6 907852.1 2913603.8 2478006.7 2716969.6 1745714.6 0 1660961.5 2274821.2 3750499 1714590.6 1281987.2 1088498.4 2553320.1 0 2746098.7 2429439.4 2551794.9 2840388.9 2675626.8 2235087.1 1483700 2690273.4 2665471.4 2371470.7 2861248 2443551.6 2519968.1 2283406.2 4069422.7 2808625.9 2655037.8 1923915.6 2784411.1 2399726.9 3374762.4 2444924.5 1758582.6 2447660.8 1423946 2360571 2845705.7 2445731.2 1792951.6 1659304.9 726295.5 3585612.4 1814550.2 5790189.9 3476072.9 2029270.7 3507488.5 3480669.9 2712310 1640695.1 1935081.9 2067064.2 1834602.2 2927930.2 2118226.3 3568622.9 732632 1333757.2 0 868688.6 2784950.1 1732733.7 2427340.9 2916783.2 2623562.3 5196897.8 2625931.1 2825893.1 1947942 4568539.4 2472982.3 3139333.7 0 2791424.9 2699619.4 1717628 2491692.6 1670858.4 2353869 2658085.3 2669472.7 1458615.1 1935406.7 2552079.9 2672010 3451364.6 2069480.9 3087399.9 1300305.3 702084 3224520.8 1627985.3 2482737.4 2273570.6 2605405.7 2542150.8 2397804.1 2172378.3 1603284.8 2113375.7 3128671.8 3110124.1 2512530.2 218695.3 2367579.6 2214013 2435300.6 2589922.9 2870647 3151077.1 2879238.1 2557516 2841900.5 1646722.7 2112185.2 2738841.5 2395928.1 2864429.9 2331883.7 1174810.8 3164490.3 2763256.3 4601092.1 2717591.6 2880329.2 2584537.4 2132785.8 2057711.7 2686982.6 2694643.9 1240592.1 2608201.6 2390715.3 2721039.7 2426504.2 818250.1 2703744.8 1190353.4 0 2552409.4 2531821.2 3342802.4 1544291.3 4351011.9 2840886.3 1771222.3 2827713.9 1582780.4 2042702.3 2468376.4 2633733.9 281.1073_179.5 C15084 23-Diphenyl-3-(2-pyridinyl)acrylonitrile M-H Unique NA 281.1073 179.5 3 281.1235_39.9 0 3169353.7 2569014 2005605.2 2160036.3 0 886361.5 0 0 3373433.2 5732101.5 6632360.8 1447792.7 6469746.9 0 1797266 1792717.9 2814396.4 2495053.4 0 1582921.8 0 854187.7 2415337.9 0 3980363.8 0 1776179.1 0 6776083.3 2518266.8 836292 0 3306702.5 5006327.5 0 1962927.3 0 1927910.7 2078338.5 66059.6 4677440.7 0 0 2237755 0 1726353.1 0 3593827.7 3537685 2457782.5 3134570.6 0 4543327.4 0 0 0 0 5694262.8 2443244 0 0 0 0 4051828.2 2240010.1 0 1264803.9 3528319.9 4442706.2 1351712.9 0 1067701.8 4483147.4 0 3123869.2 1629612.7 2363982.1 871476.3 2062810.4 0 3468585.9 2171737.2 2448353.8 2269208.5 0 0 1459147.6 2196452 2336894.4 0 0 0 6584797.6 2234423.5 1952113.1 1979980.8 0 0 4173284.5 2459726.2 0 0 1959064.5 1725515.8 3570273.2 0 2636155.2 0 0 1235742.5 2479893.1 1248449.4 0 1574020.9 3915454.5 0 2590173.1 5990777.2 1366215.4 1459397.1 1133321 0 0 4720348 0 0 0 1849965.9 1796491.6 5329441.7 6533205.9 2242053.4 2259778.1 5824614.3 7551767.7 3369842.5 6204171.6 1961515.9 0 1754205.8 4550192.3 1245039.8 2848817.3 0 1716854.1 1384716.4 0 2546827 2751669.9 3195627.1 1825699.6 0 4553752.8 2258934.3 2220610.7 0 2527927.5 2292955.3 0 1908405.6 1361971.9 0 0 9503690.6 0 0 3876696.4 2160216.5 0 1802509.6 3443900.4 2913078.7 2239398.6 2657284.5 5422733.5 0 2082650.5 3041033.3 0 0 1120319.5 6732352 4424236.3 2093230.1 1872982.3 0 3041243 1531217.6 1290061 2439694.4 2364765.6 0 3673868.4 48693.1 0 0 0 2333937.4 2539543.5 0 0 0 0 0 0 2881025 0 1460864.3 4780786.6 2179403.9 2201459 1690408.3 0 1081247.2 1038520.9 0 5342038.7 674668 0 0 3109251.4 0 0 0 1935546.3 5965049.5 782549.6 6096650.3 6839120.8 4868282.4 6200303.3 2502645.8 1819625.1 0 0 1922749.5 2593797.7 2773016.5 0 1641880.4 0 2935858.2 0 1950127.1 1516798.8 2166722.7 281.1235_39.9 - - - - - 281.1235 39.9 4 281.1366_66.4 0 0 0 200817.2 0 627196.5 0 0 562563.3 1897131.6 0 0 0 0 342301.1 185105.3 0 273957 0 610896.5 0 1048775.1 0 0 437297.5 88659.5 0 0 940492.4 1524626.1 0 0 0 369835.2 0 264494.2 0 462170.9 1334506.1 0 0 3034844.8 1318152 604875.6 1226470.3 1230034.6 263900.5 379470.4 0 0 0 315156 390261.6 523290 0 640791.3 0 1253791.8 813799.9 0 0 0 390678.3 955813.1 0 0 0 0 0 0 0 0 0 0 0 561837 659329.4 0 716000.8 0 1027013.2 0 0 0 0 0 0 288633.3 0 0 280919.6 547553.5 231745.5 0 0 0 1769823.1 0 576942.9 0 0 0 341483.2 0 1012747.6 0 0 0 0 0 0 0 1959542.1 0 0 0 0 0 0 0 0 853823.9 1485898.5 161286 0 0 0 0 0 0 0 0 791776.4 0 176562 0 0 0 0 0 0 0 360242.6 0 0 0 291365.8 0 85379 0 0 0 291658.2 0 0 0 0 0 0 461769.7 0 0 306077.4 769646.1 0 0 0 0 0 0 0 0 0 186862 0 0 606172.5 0 1479294.3 0 0 219141.1 0 0 0 323463.5 765446.1 706302.2 0 0 0 0 0 0 817412.4 135358.9 0 0 2694798.1 777322.4 0 0 417136 569968.6 250030.7 336288 0 0 0 3025146.3 0 0 0 235792.2 274998.2 0 971959.6 0 0 425410.5 0 0 0 233112.6 564441.3 0 0 523036.6 0 0 0 0 260735.5 426416.6 0 0 414244.2 2015650.1 2866700.2 0 0 418079.3 0 0 227350.4 0 0 281.1366_66.4 - - - - - 281.1366 66.4 4 281.1616_261.5 29543430.5 48078990.4 67345589.2 63781668.3 81533907.4 63148156.8 38430965.5 46746755.3 88686386.1 188420722.8 105707314.8 69572192.9 80734692.8 40134085.5 75035569 70173124 84115578.7 105224009.9 114953722.9 89978521.9 218894230.1 92176200.4 24606605.3 74915654.1 69870324.7 76557917.5 75747650.7 88211569.7 96006243.2 105213678.8 74902239.6 66150591.2 110054237.6 134608240 48651203.2 87821718 102060411.5 93219202.9 31501513.8 119272153.3 14290287.8 99192221.8 146823158.2 104274963 140382690.7 48511000.5 70488939 39562452.5 48261192.1 67897347.8 55452075.8 54428739 83653168.9 83964458.9 68978538.1 71596628.6 114648144.5 132041619.4 72492990.8 104156709.2 77271840.5 83763551 56529526.2 43464251.7 54654121.3 139814292.1 16372005.6 63551299.3 124397306.8 168307466.7 106257177.2 136254262.8 40208200.8 122567678.3 86660336.9 83750052.6 20225689.1 64634372.8 129558885.6 139115075 100446200.7 90386297.8 114191208.4 73189691 63478710.6 11092417.3 80877307.9 42196148.5 91758061 26192180 22900849.8 77091118 51992825.7 81630627.3 99389351.4 82456619.7 157592258.7 71267843.5 72460490.9 26782149.7 49152169.1 65141060.7 64865068.3 37722135.8 182030844.6 97713140.4 70466492.8 90447201.1 157432569.8 139697221.6 56062424.9 90259888.8 95620121.3 77819004.6 182083819.2 47866028 119856346.3 86497023.3 113667725.3 103830348.7 19611934.1 81734518.9 91360119.9 66890711.6 120714309.6 130343588.5 71834204.4 65740879 97662986.3 79101373.6 33264711.6 149049213.3 96885887.4 80077607.6 65627132.2 67631979.5 72277712.5 12994034.5 96398522.5 129065723.8 50408348 66873325.6 25531644.7 24189319 76134451.9 90302874.1 87618543 87518515.4 56343578.1 47883995.7 78889117.4 84475137.8 43878342 37328074.6 134814558.1 37020803.3 114843691.9 78914278.7 72544768.7 127350573.7 66960856.7 36938140.4 87674905 168553941.6 104412662.2 125181368.3 120711872.7 70869408.2 70325878.8 52649282.2 106644363.4 32765796.6 59736143.6 85504261.4 82850077.7 51416240.7 130855640.1 58099073 69688669.5 80663096 81281032.8 31586892.9 65800442.9 162486518.8 145409442.4 69030721.6 92978705.4 62196735 32102943.4 104585126.8 0 56748333.7 116140530.5 113845946.8 137617146.8 48438905 102913939 99020114.4 29424546.9 43937399.9 44375249.5 70020196.1 89227326.3 126004523.1 53159639.5 61006665 101520648 52347988 24509704.2 62896889.4 80488066 106609904.1 101016924.2 27849279.1 99013684.1 76648213.2 158117709.1 121002829.7 52630094.1 71765229.6 173680397.7 70768452 73266772.4 68276584.1 129095531.9 92088083.8 74733577.9 60131655.5 125761690.5 75182798.1 179814783.5 112895466.7 69997105.4 92681091.8 27238265.3 98454697.4 8825905.1 119964220 98080215.4 101525577.5 11328794.6 104690416.7 67653574.2 70762646.3 55269501.5 44072024.7 70895549.2 281.1616_261.5 C07363;C07564 Oxymetazoline;Afrin;Ropinirole M+Na-2H;M+Na-2H Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N 281.1616 261.5 4;4 281.1747_193.8 0 0 0 514863.5 0 0 656637 12578971.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505298.8 0 0 0 377873.9 963933.3 0 19461644 0 66621.9 298257.5 0 0 316375.7 939324.4 0 247246.7 0 122329 0 666317 0 57636.5 713012 0 0 0 0 496398.9 587288.2 0 0 0 0 0 0 0 846800.9 0 0 0 0 580729.5 0 0 0 0 0 0 0 0 722910.8 0 0 339691.1 0 0 0 0 0 0 558613.9 0 642219.9 0 0 669609.8 667220.2 0 0 0 0 19689690.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 793667.4 0 1017027.5 0 0 0 0 0 7054406.3 0 0 0 0 0 0 0 0 0 0 0 954032.6 0 319219.9 0 0 602943.4 0 0 858534.6 0 7988114.8 574523.9 0 0 611989.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5635.8 0 0 67231.9 0 0 11913148.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10883598.7 0 0 0 0 0 344333.6 0 0 3905670 35288 0 0 0 477487.6 0 0 0 0 0 0 0 0 0 0 33235.5 0 0 0 0 0 113059.2 0 0 0 439370.1 0 0 0 0 0 0 21826.4 0 0 3017069.3 0 19847747.9 290668.1 0 265898.8 0 3469978.3 0 315583.5 215613.1 297446.3 0 0 0 0 0 0 281.1747_193.8 C16508 12-trans-Hydroxy juvenile hormone III M-H Unique NA 281.1747 193.8 3 281.1755_261.5 65758242.7 0 0 1163723 0 31205539.8 23866491.2 4700135.1 86658353.8 128036563.4 70680404.2 0 0 0 48042041.1 37323913.8 82674443.8 109808754.6 77548341.7 90017534.9 216881829.4 90498700.7 15998022.6 75857132.8 68652458 36685974.9 72056587 0 1317943.3 1806067.6 107255245.3 5168989.1 107898943 21639313.2 47217309.4 52239941 53955058.7 33757576.3 10443757.2 82135812.1 9685312.6 68868220.1 103735362.3 103924206.4 50757915.6 0 42250101.5 44125014.2 48809115.8 35054765.2 36708581.3 32413486.5 0 24759693.9 64303010.6 42135509.3 157966216.9 79027763.7 68527530.5 97072462.8 74265486 39560976 0 19446044.7 0 129696052.9 0 60723075.9 56449187.2 151245174.1 96800260.1 84353038.2 39062006.8 76435165.8 82058584.5 24387709.2 0 42014153.3 37552586.3 128930621.8 92520093.7 0 57387313.5 34843346.4 60962938.4 4122613.4 0 10568724.3 0 100076197.9 6334039.9 0 0 0 95101248.2 90592963.9 850105.6 40364895.6 69744974.9 30717274 38155327.2 53414304.9 55595804.6 20973259.5 125949937.1 0 102245030.5 86237646.9 108291852.8 145119134.4 45070623.4 85883444.5 58981839.9 71709689.7 63862338.6 35073891.6 0 56933097.2 113382831.5 101379491.6 0 114678843.6 55225762.7 26292238.6 121981842.2 86005626 64839115.4 55597234.8 57101512.4 71827806.6 9525765.8 151493649.9 0 107516768.6 0 37221792.9 63944418.4 19611370.9 0 127889364.8 17000239.7 57226753 0 7956431.2 66069933.1 0 25812007.9 50851993.8 20293395.6 0 0 0 15614877.4 0 60540470.9 0 101348065.1 51993898.9 68968172.1 114100585.3 44276186.6 25664149.5 55366377.5 148685339.4 64608808.7 84917965.9 112123625.9 33694319.6 0 85815801.3 97430818.5 0 40013818.4 0 0 33438303.8 109257735.6 28351484.5 127630505.2 50263206.7 0 6398250.1 62020402.5 142550327.5 1981875.8 32156335.2 84120298.2 0 16136593.7 0 2471162 0 107338491 55597914.7 40796025.2 25176310.5 0 0 14232921.7 0 32920910.1 0 98246452.1 86696985.5 46340228.4 116266917.8 0 78687337.8 0 14483661.7 0 0 0 0 67281872.5 15889071.1 148079013 0 82849306.3 72601332.8 0 137374810 0 57618221.6 0 0 45690039 50749053.6 0 16740329.4 0 19090820.4 16338717.2 0 14394198.2 0 14949065.1 83017436 17005745.7 15451576.2 14455325.5 73487895.3 92805477.2 0 0 0 0 281.1755_261.5 C16508 12-trans-Hydroxy juvenile hormone III M-H Unique NA 281.1755 261.5 3 281.1758_70.2 0 0 0 401457.7 0 0 925455.2 738104.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611449.7 0 0 0 1222133.5 1126097.4 0 922117.2 0 468807.9 371098.8 0 0 541436 426073.6 0 500842.1 0 487862.8 0 1051113.7 0 350429.2 444829 0 0 0 0 442442.7 488773.6 0 0 0 0 0 0 0 793302.8 0 0 0 0 1441257.1 0 0 0 0 0 0 0 0 451987.8 0 0 638844.4 0 0 0 0 0 0 1141759.3 0 400505.3 0 0 548891.1 629445.4 0 0 0 0 996204.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 813191.3 0 1168757.6 0 0 0 0 0 675533.7 0 0 347342.2 0 0 0 0 0 0 0 0 1010881.1 0 334806.8 0 0 234776.8 0 0 652949 0 795496.3 586550.3 0 0 887483.1 0 0 0 0 0 1079310.8 303642.7 0 0 0 0 0 0 0 772013.3 0 0 621849.5 0 0 638015.8 0 0 0 0 0 0 0 0 0 0 0 0 0 508472.7 0 0 823702.7 0 0 0 0 0 724462.6 0 0 955115.3 817140 0 0 305142.2 234559.7 253710.5 0 0 0 0 0 0 0 0 0 839811.3 0 0 0 0 0 619343.6 0 0 0 1037909.1 0 0 0 302740.2 0 0 608395.6 0 0 671404.1 0 831665.5 379601.1 0 676188.1 0 1256923.1 0 808889.9 692887.6 666812.3 0 0 0 0 209824.6 0 281.1758_70.2 C16508 12-trans-Hydroxy juvenile hormone III M-H Unique NA 281.1758 70.2 3 281.1918_262.3 0 0 0 1963336.8 0 0 0 0 0 0 0 0 0 5124317.3 0 0 0 0 1925424.4 0 0 0 0 0 2461900.1 2265993.6 0 0 3252537.1 2653420.9 0 4227698.9 0 4034989.9 1305319.8 0 0 1266833.5 705429.5 0 209179.9 0 3784350.8 0 2699748.6 0 1901532.7 1303798.4 0 1671151.8 0 0 2250302.7 1625522.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2027789.6 0 0 2544892.7 0 0 0 0 0 0 0 0 1048847.3 0 0 0 1934343.1 0 0 0 0 4868105.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2572858.9 0 4984945.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384639.5 0 0 0 0 0 0 0 796300.4 0 1766387.5 0 0 0 3631858.6 0 0 0 0 0 0 1269261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2757368.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4229343.8 0 0 0 0 0 0 2194037.3 0 0 1827770.2 0 0 2118004.4 0 0 0 0 0 0 1287109.7 0 0 0 0 0 0 0 281.1918_262.3 C05918;C05919 all-trans-Dehydroretinal;Dehydroretinaldehyde;Dehydroretinaldehyd;(all-E)-37-Dimethyl-9-(266-trimethyl-13-cyclohexadien-1-yl)-2468-nonatetraenal;alpha-Retinene;34-Didehydroretinal;3-Dehydroretinal;all-trans-3-Dehydroretinal;3-Dehydroretinaldehyde;all-trans-34-Dehydroretinal;Dehydroretinal;Retinene 2;trans-3-Dehydroretinal;Vitamin A2 aldehyde;11-cis-Dehydroretinal M-H;M-H Multiple InChIKey=QHNVWXUULMZJKD-OVSJKPMPSA-N;NA 281.1918 262.3 3;3 281.2185_262.2 0 0 0 13237188.2 9674507.3 8680496 6095213.2 7546589.1 0 41225133.3 0 16589207.7 0 12072845.4 10905751.3 16429375.3 0 0 16081899.4 0 0 28565076.7 7535643.4 0 0 7449111.5 0 17229210.2 20737647.7 0 0 0 14897547.7 25285485.3 8653390.8 16245882 17868441.3 14836485.9 5208350.8 27272082.8 4314260.8 19506250.6 33480149.9 15854465.5 18034678.5 0 22463267 5684717.4 11832875.7 11759366 8588113.6 3228866.8 17317330.9 16237436.6 0 4437834.9 31910869.9 20051703.6 0 10364341.6 9050797 19344250.9 0 4398883.9 4068281.3 15095012.1 2146303 0 20478131.7 28097578.2 14648280 18195337.8 15471817.1 25469961.2 15165187.2 11587125.4 6911220.9 15660806.4 35483816.7 24054796.6 0 26104864.4 14185918.1 0 15454854.3 5755098 17626086 6671342 21440249.9 21836148.9 8690683.1 10837900.8 11329516.5 9459231.9 12468720.7 12437883.6 22160408.8 12859599.4 11375807.3 0 7591741.4 8654211.7 14605985 9686444.7 28170852.2 14432095.1 19387866.2 22803108.5 19357173.8 11223802.5 11165959 12178920.7 25421713.6 13481578.4 30576835.5 9923645.9 0 12733082.6 29989157.1 11513504.1 3327146.7 25129396.1 13962668 11639328.8 26901346 33810842.8 0 12893883.2 16781091.7 17387571.4 4265932.9 0 17470468.2 0 6793361.8 6124732.9 12972916.4 3964396.2 27898996 17465761.4 5973504.1 15543537.7 4224662.5 3048524.5 13185900.7 25986890.9 20632117.1 0 6223962 8930206.7 0 0 3649678.5 8115415.3 13330424.3 7041512.7 20529763.7 8389893.1 0 0 14623787.4 4662038.5 22073825.7 34591327.2 15551690.3 25231467 9900519.7 18837553.2 6180994.8 12820135.2 0 8529875.3 7819727.3 16910785.2 11865804.1 11876422.9 32298829 12491734.9 25844670.2 0 21657051.3 11571175.4 11276182.3 27118300.8 28587425.4 8575419.4 0 11877261.8 12624625.9 18165431.9 1958509.7 14227410.5 21135559.8 18773875.9 31767220 9111708 22512337.6 12279382.6 5869300.5 6915033.2 10267622.7 15666176.4 19824780.8 17100966.6 8862123.9 21230138.9 16821957.3 16619312.3 4341202 0 12575718.3 7896352 44808275.3 0 23938238 13764162.7 37723783.7 9030960.8 0 10778581.4 20091189 14453986.3 11178172.5 13433398.4 17974710.9 23042890.4 12613088.9 13875149.9 21073530.4 13149542.5 27730761.9 25989289.4 10997809.4 21803760.5 0 20906495.5 2863463.6 9923748 12828942.4 12860012.3 3142112.1 11961443.5 10315225.1 10831707.7 10672852.6 5670064.7 12677054.2 281.2185_262.2 - - - - - 281.2185 262.2 4 281.2399_241.9 87529946.2 79826270 107298334.2 100136844.1 93353136.9 95147577.9 55733037.8 68980897.8 116225210.7 250576307.1 144676345.5 95584324.1 84237505.9 58458073.1 88027044.1 117542289.9 120142941.2 125649682.5 134896283.4 205690214.1 333278446 136425666.2 56047207 101882134.1 124596535.7 120365196.3 112362160.9 112901719.7 149765386.9 151895667.1 158895853.5 106188727.8 232301216.7 209280453.4 63093680.2 146925391 164354478.4 111259297.2 44002894.9 141898674.8 16597317.1 136346508.2 212410489.2 136968627.9 165499449.3 64106942.2 150880964.4 69175883.8 105316903.4 103753657.3 92227744.8 92768437.8 134686214 129539374.1 119930148.7 95270733 229247647 186322149.4 79651021.7 107751705.3 105648253.7 163545878.5 70267016.4 68796752.7 84847041.4 221008115.6 38808701.6 77808654.1 170553869.2 240706541.4 149099000.7 204219166.5 93294350.2 175544701.9 140902708.9 136541266.3 26244224.5 91899704.7 178118015.3 219917807.6 130153303.7 117779733.8 145582463.6 85739822.6 88347951.5 21390873 122144728.1 42426597.4 95917016.7 139293019.8 43170819.3 104387324.7 86638227.2 86726648.7 141405268.3 135824923.4 239773213.7 113063395.6 114643713.2 81996163.9 84529205.2 112062511.9 108960501.6 59178900.8 273700813.6 137027210.9 153089513.3 106304387.2 239965175 183122553.9 77241074.5 89548312.3 154713423.7 114887619.1 280500071.5 62990766 182167528.9 116675265.2 133717347.1 157931646.3 28829436.8 161956497 134910842.9 113735682.2 170659096.8 182271389.3 113718989.2 94377150.6 139308105 102861326.8 54932294.9 224731641.1 149494213.4 120428241.8 96073635.4 84426904.1 109583392.9 47172011.1 140872875.5 183865518.7 74003976.8 117210615.6 33476670.5 37061107.9 123562884.8 138238941 132110068.1 135356601.3 91568193.8 91150689.5 124574457.8 122332301.9 69094654 44608615.6 156209761.2 56855764 137678287.6 91975583.2 84244783.7 137035217.7 82819644.2 75665842 104719360.3 227780297.3 129077557.4 147856467.3 188763465.7 178424269.8 80879703.5 101523788.8 142317053.1 69175818.3 68068670.3 133560458.4 127255980.1 75272580.3 235923054.3 62046623.6 250392682 105781896.1 113631736.4 57134723.9 100542911.5 230141501 198936819.4 102627866.6 111236355 98829064.9 72796714.3 144349721.2 22889691.2 84592102.7 183929324.4 218526391.8 201588214.9 67810298.2 174650921.2 113971125.6 81787410.9 78566867 113717993.1 111886349.4 172752321.8 164041754.5 73319599.9 97335666.2 145355986.8 87988232.5 73116094.7 109179993.5 119738447.6 179980531.1 150919057.2 62364654.7 155462126.9 105721765 343629012.7 136927638.7 104268482.1 111954672.8 226295643.1 136724556.8 110272007.1 108597531.3 166956193 118180062.4 98997425.9 84016072 152376145.3 87370323.6 231258471.4 138300934.8 91669120 127946230.9 30425284.6 138990792.5 16293102 136999761.2 135305293.9 173169712.4 17471816.3 150724996.6 83059147 112820441.2 113158713.4 77260259.5 77997925.3 281.2399_241.9 C01595;C04056;C08282;C08321;C08459 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Chaulmoogric acid;Malvalic acid;Stearolic acid;9-Stearolic acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N;NA;NA;NA 281.2399 241.9 2;2;2;2;2 281.2485_263.5 8059620502 5319668836 7331121490 7428807705 9170705079 6865727699 3907882091 5621851088 9442323349 20509422471 11688030162 7644776832 8549279484 5082623584 7844396387 9164091820 9115652592 12139082868 12604521312 14948167294 22931582912 9656144955 3737185308 8400107208 11580602522 8622635194 8104850277 10236577478 11023376125 12201781654 11823073555 7883511632 14931063375 17846773467 5438352791 10485928471 12071084570 10529574884 3436066620 13026705333 1393149369 10931170975 16608641068 11568417319 15703836993 4997879628 12031355411 5680887816 7720234806 7599596467 6059799397 6141027883 9485113790 9655120283 7382649134 8405315073 19653555777 14883214805 8150411183 11791617766 8806476468 11981381696 6317237670 5340842092 8290099210 15876030735 2619572487 6833361388 13945819366 17942918351 11904309060 14885809656 6300580749 13527818621 9388507563 8971589759 2907528156 6956388136 14742040286 15724675317 10630775929 9927817155 12257454006 7557884380 6960351367 1414528873 9327398003 4856911328 9698987380 11824351359 2858010880 8822052981 6009308826 9072992330 10963425559 12818611510 17795379449 7966352767 7877757848 5037476467 5508182042 7622061508 7537881729 4885973441 20557988255 12608971495 11285983185 10011683305 17214010278 14941909912 6121555228 9958139435 10702517498 8855171434 20150588546 5351634273 12883076143 10356274540 13049589202 11933083955 2330466548 13413189502 10402523262 7944536784 13882219984 15165801361 8142761858 7451806945 11421961591 9537222432 4476494330 17047786839 11684456973 12649224088 7840587879 7895455211 8697164543 4052231838 11142953124 14588517533 5596399006 10055232094 2813532052 2729548844 8513159583 11708183833 9716086307 9745429266 6340011340 5582405322 8655650035 8693394617 5196236738 4645167144 9894684299 4198443447 12211547319 8674125394 7598129954 12864940125 7722855752 4532628506 9689260812 17431971883 11719824194 13289207270 13106426355 12552964075 8166717719 9619551520 11640767045 5657258749 7023894817 9662547058 9213950820 6200475379 18998886596 6791333543 20074228876 8817096811 9568511658 5808343238 7282492623 17879793447 15924487846 7881540514 9333610699 8282630697 6650045689 11323604455 704492325.6 6814625714 12984570686 16906517994 15302208839 5954822976 12261293642 7815099389 5072779205 5143653808 8191968562 8451701593 15629051357 13662003136 6019527237 9973955029 12266035984 7278066769 4974187107 9529935989 8777164584 11300882176 11739819669 4931570707 11273677517 8727924598 20618121401 12682183605 8577537338 8004392631 18729264673 11248929732 7937612791 7839880739 13825146158 10514884361 8359425122 6424585785 13856837030 8516736214 19764937868 12574718204 7761090477 10681665200 1750597939 11265474737 818626137.4 13907297005 11428216506 11620166392 1093645568 11446529244 7041240496 7999128903 8085992769 4975216428 7485472282 281.2485_263.5 C00712;C01712;C08363;C08367;C12103 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;omega-Cycloheptylundecanoic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;NA;InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M;InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N;NA 281.2485 263.5 2;2;2;2;2 281.2786_262 0 7745102.6 0 0 0 10602701.8 7365911.3 0 10430228.3 27677753.7 7658839.1 0 0 0 0 0 7591339.7 0 7125103.1 0 16543904.4 5987259.3 0 0 9744652.5 5654569.2 0 15944159.4 0 9764733.7 11719022.5 5190729.1 0 25016400.1 17429633.2 7397694.3 10258053.4 16172329.1 3284918 11912958.1 2802740.4 8684331.4 24350702.7 12714951.7 20773600 0 24795096.8 8459157.1 10870259.8 9100331 3999566.5 7559690.9 15134700.8 9025871 8883373.3 15749126.2 0 11422640 13538445 5799294.4 0 7773527.1 4263629 5576755.4 3664812.6 5417925.4 1276083.7 0 12568542.9 18817896.9 5452913.3 21009974.7 10108152.7 21719568.2 15634133.8 16206779.5 5675928.9 0 30471005.2 15101793.9 9675239.5 14982587.1 12868316.9 12736520.7 0 2093813.6 15171666.5 11494393.6 21422153.7 14739247 3919594.4 13729413.4 9222645.2 7982103.8 13836258.7 10867068.8 15383719.5 6560720.8 7831922.2 4883132.3 4095765 7092663.1 6419755.4 7055136.9 27022324.1 15092734.5 8935629 9302570.4 14593278.9 15793359.6 6277672.6 8036718.3 10034890.6 10939819.3 25741157.8 5384804.4 0 14302590 0 15144616.3 3080905.6 0 19508051.6 18739820.5 13633758.3 9595602.2 11211295.5 0 12218410.9 8459190.4 4572627.6 33029879.8 18176894.2 12644528.5 11672729.2 6320232.3 8531192.3 4352996.5 8051308.7 17880287.5 13577121 0 3286398.3 0 7329088.5 0 7568563.6 15105004.1 6350523.4 3469199 10102715.1 10059959.6 5592373 4257366.5 0 0 14219536.9 13454293.6 4866972.4 21062048.1 10104507.6 6182097.4 7187571.1 12464462.2 11565310 0 9365786 14268794.5 5434579.9 6685057.8 7749385.7 4664617.8 8701880.1 11006549.7 0 3834370.5 22004110.2 8664911.6 26049197.1 17641691.1 12160680.3 8632498.8 7947227.4 32772848.9 21804728.1 13578442.6 8163656.3 13981619.1 11067377.2 18216665 2351750.1 4753281.3 18214381.5 11680861.4 19288811.6 6120575.6 11093107.4 13350103.8 7554740 8121767 14606656.7 0 25315567 17937157 0 0 3789975.2 7333205.3 5204643.4 11841163.5 6896728.4 12919599.4 0 7857567.8 15265337 8127178.9 16826061.7 17689897 11352910.9 8520726.8 20543903.6 14463770.1 6957349 7805986 29964902.1 0 9326245.8 5972362.6 16821196.4 17905222.3 0 11290194.8 9625432.1 5290329.9 0 17334274.1 1588324.2 17803596.1 5842961.8 19385279.2 1367126.9 12899191.2 4827378.5 6138971 11546971.6 6353110.8 6953084.5 281.2786_262 - - - - - 281.2786 262 4 281.305_262.2 0 0 1629320.8 1529908.7 2839501.1 0 0 0 0 0 0 0 0 0 0 2570759.5 0 0 4862825.3 4297539.4 14372740.7 2673619.9 785195.6 1685016.6 0 2180624.7 0 3708407.8 4710630.1 1953064.1 5291340.3 1631941.8 0 4449045.8 1459890.7 0 3033684.7 1893545.8 1882125.7 4936819.8 0 3731078.4 2423421.2 0 3964120.6 0 3307190.7 0 0 0 2519345.5 5029217.3 3102109.2 4308697.3 0 3809460.6 0 9346782.7 0 5193358.7 0 5864063.4 0 1904865.4 0 6059615.2 0 1509801.5 0 0 4854192.4 0 3167217.5 0 0 4258197 0 0 3891795.1 0 0 1113692.6 0 987320.2 0 0 0 789468.5 1303428 0 0 1416209.5 750375.4 0 0 0 0 2820570 0 4477124.8 0 0 4392243.3 0 9003402.6 5081941.1 0 6191502.1 9195325.5 0 2555538 4744589.5 2990250.4 2132450.7 10029712.4 0 0 0 4233996.6 0 201963 3120468.7 1818109.6 1333399.3 0 0 0 0 3378951.8 0 0 2186427.5 1966578.6 0 1387970.4 0 4080104.1 0 4653629 0 659052.7 0 0 0 0 0 2507465 1842558.5 0 0 0 0 0 1989204.3 0 0 6385592.5 0 0 0 1568024 0 0 0 0 0 0 0 0 0 0 2357853 0 0 0 0 0 0 0 0 0 0 0 4438335 0 0 0 0 1040277 0 0 0 0 0 4190054.8 0 0 0 0 0 1807346.3 0 0 0 0 0 6629947.2 0 0 0 0 0 0 0 0 2257607.8 0 0 0 3569364.6 0 0 6274048.1 0 0 0 1779665.5 0 0 2827891.2 0 4558394.3 928148.9 2029317.1 0 0 0 0 0 0 0 0 0 0 0 0 0 281.305_262.2 - - - - - 281.305 262.2 4 281.3298_261.8 0 1628757.4 0 2276149.3 0 1190803.9 1000820.7 466099.2 942719.7 1023567.3 0 0 2436430.3 529161.6 2087640.9 949192.4 1014707.9 3029265.5 0 1296232.5 4824444.8 0 0 0 0 0 0 2192849.3 2093875.8 0 0 0 1853728 1876805.1 0 1231586 0 0 389469.2 1172270.3 0 630553.8 569582.8 735480.2 1794797.9 344845 0 1431721.3 0 0 0 0 0 0 0 1704681.3 2342028.4 0 0 0 0 584073.3 0 323795.4 389055.1 2533831.9 0 0 3264460.6 3746921.8 0 0 0 0 0 0 134292.4 0 0 368785.5 0 0 1683328.5 0 0 0 1899782.5 821174.4 0 0 0 0 0 0 0 1692134.3 1659733.5 872511.2 0 0 655232.9 0 0 910239 0 0 1389419.9 804337.9 0 1985641.4 0 0 0 0 0 0 0 596588.4 0 1035896.5 0 0 1967893.4 0 0 4722382.2 0 0 1620026.2 611381.2 0 0 0 2737874.4 1819851 0 0 0 0 0 0 0 0 0 0 0 0 1086581.7 636509.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2450482.7 1066425.1 2939947.6 1726899.1 242201.1 0 0 0 551579.6 1146092.4 459515.4 0 2809189.2 0 0 2283109.1 0 0 0 1998711.4 1975032.4 362882.7 0 1257772.1 402504.4 0 0 0 0 0 0 1422150.4 417202.5 0 0 0 1130400.9 883823.9 0 0 755912.4 2281010 0 518576.9 1467273.6 0 856689.4 1343549.2 0 0 0 0 0 765820.7 0 1458931.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2112055.9 225668.6 2141733.1 0 0 3229037.6 1179840.4 0 281.3298_261.8 - - - - - 281.3298 261.8 4 281.3349_261.3 69271773.6 44837481.2 63881583.1 62756878.7 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151356486.8 142214112.2 69278348.6 81342637.2 72567313.9 54680597.6 100461342.4 4993129.8 59530813.8 114195679.6 146085818.7 129457399.7 48036640.9 104233910 66493707.4 32350411.4 46022717.9 63479019.9 75123768.9 130897219.7 122943197.9 48101922.1 78820634.6 104549845.5 57755403 46077366.4 78880834.6 68884801.2 92786717.3 105084741.9 29798654.5 94803918.9 76686379.2 180251448.9 117017344.8 74555594.8 72355470.7 165925617.4 93777249.3 70133176.1 62994538.9 118296127.9 92995345.2 74799154.2 58952916.4 121261417.4 73048516.4 167513347.8 109599149.6 68341847.4 92397654 17610544 96892343.6 9342390.4 118965133.4 99594142.4 100193632.3 11798645.2 99238706.2 62211328.1 70506368.1 69108467.3 41752379.4 64739578 281.3349_261.3 - - - - - 281.3349 261.3 4 281.6199_38.6 734966.8 3046636.8 1884778.7 0 693378.9 763966.3 928772.1 1057175.3 0 771646 1285230.9 1361539.2 717199.9 1426506.7 922749.4 657247.6 1225580.1 1271040.3 989688.3 841917.4 717195.2 0 897413.4 1072432.4 522331.9 2362050.6 1166039.8 995810.3 0 1469827.4 1101810 0 0 786760.9 1169937.4 747774.4 1101099.3 1527583.5 1192159.7 961266.5 0 1138338 0 0 737453.6 1516136.1 1428156.7 0 2610801.7 784191.4 5813992.4 3205045.9 0 0 0 0 0 0 1314154.3 426982.6 850629.3 934398.3 0 2982764.4 1493934.7 689697.5 0 1416172.8 784777 1042748.2 144034.7 1840559.5 1247591.6 1137955.3 0 2885791.9 1538401.4 638087.5 391783.2 1620183.3 0 961719.5 1378589 765446.3 284237.6 0 0 699265.6 1340829.5 603263.9 1647091.9 0 0 711625 493639.8 1796644.8 658377.7 0 2887583.3 2104465.8 2820585.2 1257622.1 5461888.3 783726.9 698778 870805.1 711361.6 875682.7 1032752.2 448740.9 797198 865997.1 1007815.7 838916 1138044.1 1482374.9 1333651.6 816998.9 1669297.3 696439.3 845449 1127001.8 771803.1 3358945.8 1321492 453955 1148496.6 512985.2 477643.8 1237750.9 1548200.9 2189559.2 654989.1 845636.5 1648859 2393811.1 794389.6 1160442.4 1041184.2 1641530.9 0 1399532.9 413633.9 595827.3 1708065 675803 2061139.4 1836477 2237760.6 5498047 1906918.1 828698.1 0 1274732.7 781437.3 946306.8 1148302 645967.2 589287.2 969347.8 715180.7 1189487.2 0 1243742.5 1980195.6 732910.4 0 970280.1 1086042 959262.9 778822.9 829405.1 853697.7 2601187.1 2037374.3 1289831.2 0 665167.2 822483.2 0 1311346.9 1577151.2 1295694.9 1070038.2 878046.7 636060.4 0 765726.9 884275.5 704107.2 772901 730201 0 761989.9 0 0 2565892.5 2964685.9 2207875.1 1753650.3 0 1790268.6 1047798.6 0 2059895.2 506208 542771.8 2216890.5 520573.6 360543.7 946031.2 880864.6 1543161.3 0 2551256 230645.2 829869 1568375.7 2292440.9 0 1139956.2 828337.2 3312543.8 2444725.5 0 1219000 1930815.7 241719.7 1519534 2190305.7 883216.3 1667330 526230.6 89402 0 954078.1 394273.9 1327349.6 807888 1821538.1 186687.1 3633325.6 681221.6 0 951890 1617872.8 385852.4 281.6199_38.6 - - - - - 281.6199 38.6 4 281.6249_39.7 0 0 0 2474228.3 880811.8 0 0 0 0 1127105.1 1005257.9 621483.7 0 583757.5 346415.8 926912.6 0 744497.3 1865315 0 0 0 881730.9 1750590.4 0 0 0 1968291 0 1414364.7 0 0 0 601906 658634.9 0 0 2184503.4 985072.2 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790875.5 738729.7 766183.5 0 1247287.4 0 0 782098.1 0 2682172.4 0 446252.3 0 0 1494653.1 0 0 0 281.6249_39.7 - - - - - 281.6249 39.7 4 281.977_38.9 0 0 0 0 626350.7 609072.6 1570790 494796 588748.3 1934518.9 816551.8 289142.3 346678.3 845211.6 1782048.9 1181742.3 714557.2 382753.7 838038.8 519829 406143.2 730065.8 461425.1 1138183.3 647395.9 0 0 763316.5 602942.7 999025.6 1039683.7 133566.5 407801.5 319720.6 912466.7 591328.1 1444423.6 766555.4 1094654 684329.3 373295.6 471393.8 697954.8 298297 1615649.2 359198.7 2180840.8 1217034.7 0 0 0 0 0 0 551591.8 547557.3 793993 389536.8 1397322.9 564920.1 684901.8 1100202.3 389476.5 1381031.6 402619.4 604721.9 461064.4 0 892782.6 1230860.6 1659839 697968.4 855701.2 339766.6 0 0 130957.1 1383854.3 705534.1 0 1261207.9 2095029.5 372906.5 0 345855.4 475514 406690.7 537483.2 1005553.2 507606.5 2165381.7 0 1141931.9 322363.5 0 717527 734733.4 0 0 0 0 0 0 1087932 0 513766.7 507422.1 591340.3 0 427385.1 799463.3 0 665856 829595.2 1822015.7 759125.4 1137692.3 559378 385912.7 956617.1 311800.4 599667.9 392970.6 0 308147.6 239738.2 1513989.8 299790.1 1497976.2 1071130.6 1985591.1 1681065.3 701830.2 1033547.4 1557052.5 498492.4 476438.3 0 569645.7 1373608.3 561728 1047240.3 351897.1 491632.7 497334.4 356609.6 0 0 0 0 0 1417564 920269.3 429237.6 575156.4 0 1352479.1 732171.5 1056538.3 521903.3 570471 833554.6 470314.2 316020.5 566211.6 570209.3 338118 0 753887 1795149.9 460926.1 737987 622462.6 0 0 653610.1 336877.4 1024887.4 624079.6 465676.1 1062445.3 535481.9 0 339473.1 718332.2 689405.2 872538 902539.9 549530.2 994150.2 1803352.1 1012885.1 727553.3 810040.2 703989.1 522497.4 0 3093257.9 0 0 0 0 845518.2 1365251.3 593262 387990.2 1396490.7 1407076.1 1613279.1 0 1192557.4 276180.7 665680.1 344910.9 304582.6 0 18054.8 363419 1134055.2 525680 0 1834681.5 0 0 1527480.9 483960.4 846203.1 971063.9 0 695980.6 602357.6 902355.4 1251598.7 0 0 864072.4 871187.2 505252.2 0 254501.2 1570672.1 970776.4 0 0 30576.6 0 152287.6 281.977_38.9 - - - - - 281.977 38.9 4 281.9922_290.8 337445.9 460074.5 255146.2 293101.2 203575.6 379571.1 0 375730 341883.6 811712 546188.3 312098.2 183954.7 0 280340.9 256883.4 297749.7 310840.4 476143.3 634088.3 529735.9 579772.6 86506.1 212655.9 322811.2 440002.8 325865 454310.2 360243 531385.2 418560.2 744739.3 504224.7 458068.7 356519.6 320053.5 876463.1 733302 459378.5 739881.1 0 527352.8 1097686.6 566312.4 531584.9 431602.3 413955.7 214686.7 353554 222469.6 250654.2 210239.6 524774.7 385610 324727 229092.2 586112.7 393420.1 221269.5 477426.3 447865.8 627697.7 0 464528.4 507456 374355.3 0 1102168 295166.5 331097.8 462090.8 419538.9 239988.3 0 231901.2 728275.9 464332.4 257819 464448.6 519627.4 199846.5 312880.3 553070.5 309151.9 238281.4 0 300701.7 782907.9 279063.4 240850.4 190806.7 0 832521 0 833233.8 430610.4 423434.2 543115.1 354085.4 0 608387.7 359311.3 160498.8 0 339442.2 446353.3 414348.6 255225.7 289134.1 245153.4 0 645691.9 362975.8 0 431214.3 0 481297.4 1024388 844570.2 398657.3 0 266916.5 0 317526.1 170478.9 442062.6 0 226390.3 0 0 0 583796.8 0 555303.8 0 0 0 0 0 382594.1 0 0 0 0 0 489577.5 532892.8 690634.3 0 0 461760.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 630907 320177.1 0 0 0 943554.1 377916.4 184375.3 0 0 361180.2 0 0 0 0 0 367154.7 0 0 0 0 0 0 360234.7 354850.3 0 0 270425.7 335386.9 0 0 0 0 0 0 0 0 0 290381.5 0 0 0 0 509540.2 0 0 0 0 250449.2 335047.9 590584.4 0 0 0 0 0 448374.5 1074181.5 295147.6 0 251823 0 256683.4 0 429021.7 0 0 0 0 0 632355.3 398115.4 0 0 281.9922_290.8 C08233 Risedronic acid;Risedronate M-H Unique InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N 281.9922 290.8 3 282.111_179.4 789161.2 0 0 336509.2 0 0 0 0 327153.8 373705.8 358205.3 0 342590.3 0 0 0 352849.1 359127.2 327026 359778.2 0 366071.5 360890 597470.2 370330.5 325275.6 327230.8 223942 0 356824.9 368482.2 369314.1 366443.9 0 494635.2 345189.6 577314.4 351100 340336.5 419510.6 460877 378149.4 382606.8 681185.2 0 611287 718791.6 739264.7 0 279380.4 660254.4 58941.8 384638 388147.8 509939.7 0 487551.7 0 465307.5 463592.9 0 492477.6 0 546310.5 501472.6 719403.1 475132 563713.4 0 452051.7 477376.9 0 393704.4 0 353065.6 386249.3 474869.7 441178.7 429186.1 446169.3 418729.9 392250.3 0 488402.1 548801.6 395132.7 430358.8 0 0 253484.6 583822.7 386785.2 87534.1 503195.2 0 486810 365679.6 325426.7 304434.1 284146.1 299751.3 278801.6 288825.4 177390.6 433791.4 400591.4 499683.2 424076.4 422257.1 512126.1 489688.5 383052.4 399778.6 472116.5 441355 433350.6 434921 442770.4 458930.3 440551.8 471696.3 465296.4 440816.2 312732.9 504113.1 434364.4 657013 451525.1 315750.5 421179.5 387840 428608.2 507109.3 445337.4 473578.8 200706.2 331693.7 0 340305.1 1079388.8 624053.3 366958 604521.6 0 470898.3 266551.3 360732.4 351653.1 320657.1 485622.9 292238.2 419800.5 94898.1 181813.2 844412 0 444231.4 443648.8 408550.4 534428.2 435012.1 465158.6 458627.9 472566.5 515962.2 836430.5 415098 548164.7 183761.5 483955.1 487946.3 439573.8 446616.9 237028.6 402399 456718.9 411437.7 242873.3 273980.7 389354.7 429766.4 497908.2 354451.8 475988.4 445535.2 454461.9 564938.8 413047.4 403690.3 382827.5 441813.6 451452.5 426136.9 374071.7 232727.2 0 530955.2 0 340011.9 333712 389434.3 286719.3 460438.9 452337.7 574019.6 585995 607572.6 483517.2 469170.8 0 532290.6 451100.7 405439.9 485826.8 0 349958.1 461487.7 536642.1 378273.1 462388.5 510046.2 388812.9 337707.1 280523.1 412294.7 410716.3 393552.2 0 379559.9 433726.9 462404.8 166948 433840 410214.9 0 479227.5 405159.8 564739.8 402672.8 563252.9 453016.9 494234.4 470316.3 239504.2 126372.4 205350.1 545665.6 282.111_179.4 C01735;C10634 Morphinone;Acrophylline M-H;M-H Multiple InChIKey=PFBSOANQDDTNGJ-YNHQPCIGSA-N;NA 282.111 179.4 3;3 282.1652_261.7 12916969.3 0 17118853.2 23437575.5 14820415.5 18891975.6 10640019.8 11735882.1 8597860.6 34399422.4 29231295.5 19446313.3 17655387.3 17641837.3 16510211.4 28163059.9 18758864.4 15871432.1 14072979.2 17920085.3 41156429.2 12637304.2 6341225.7 8594322.3 21365295.9 16269317.8 12604985.7 12001912.6 13801313.9 26179930.7 16763747.3 14070241.1 22627631.1 30882472.3 11895299.3 15287870 16643912.8 23806213.2 6854625.2 13640184.7 3337802.6 10034313.6 34290338.5 19816289.5 36147455.4 6518422.2 24498732.3 10763139.7 15866105.1 11102890.8 10322233.2 18346335.3 20414669.4 15962826.6 11392169.7 17445300.5 30793494.8 25893454.4 8917100.8 16261551 11154173.5 27655627.6 15351629.7 15207914 19881601.8 9098099.6 3777598 6027915.4 25753068.9 37888070.4 16964170.2 25328764.6 15689039.7 35570576 13855483.9 21618546.6 1093116.4 10800773.7 27812617.9 23597364.2 19175249.4 16192361 28756888.6 18633106.2 12094048 747310.7 17257328.6 16766819.7 13122539.1 19283281.9 6975100.3 17795140.9 12193375.3 20540190.8 26320557.8 17018233.6 23961033.8 15149245.7 12480432.7 7435344 8404843.6 12718850.3 16960374.3 7890553.3 42687237.7 22994970.1 26271352.6 21249830.7 30147696.1 26380459.3 9637294.3 16739929.6 19839278.6 15376226.2 39724068 8663504.9 15863861.5 21182531.1 21228630.7 21602541.4 2761026.7 27466940 20491365 14686861.7 22192847 18442325 19443861 12105762.2 20322823.1 11019185.1 6296916.7 31399980.8 16186742.8 21014227.7 14493260.2 11573631.1 16184869.9 7899574.5 16356692.2 18008740.2 8795432.2 16845388.6 3586550.9 4710734.6 19486718.5 15141653 20294279.6 16829631 12018151.3 11811795.8 14559012.6 14553517.9 7554670.4 8987705.2 28790084.9 14099089.5 21700733 14262096.3 14397752 26043451.7 12395057 5609156.9 20425623 18610374.7 14776876.8 32333610.6 20154458.7 19279374.5 13605771.9 16187236.5 19170574.1 5712914.8 16895363.9 13596806.3 14883420.7 9354163.2 25830922.5 11249153.4 44061228.5 13642804.5 15862702.7 12062380.9 17454828.6 31007658.1 33640069.7 15230409.8 16348934.3 13917294 11905741 19667542.4 616660.9 11274298.8 15915375.3 22900405.4 23817967.9 16427993.5 23867958.2 28624863.9 7274839.1 8713506.1 15636676 14457437.5 32726338 26353463.2 6373507.3 12621043.4 24954422.9 13630092 11249821.9 11884670.6 12612834.5 24968695.8 18588311.1 4676378 20600346.1 13985590.1 33435324.7 22787075.3 14286261.8 10803884.6 36724657.9 26266558 14840068 13774686.3 23702559.6 9722347.9 13870439.2 18979836.5 21548726.7 16878861.6 36195596.2 17197708.3 17063455.2 16422207.7 0 17939463.1 1772416.4 25116265.8 15215508.2 21357996.5 2708726.2 22421321.9 11697144.6 15128361.5 12842284.8 8220146.6 15924303.3 282.1652_261.7 C09883;C17091 Lycopodine;alpha-Sanshool M+Cl;M+Cl Multiple NA;InChIKey=SBXYHCVXUCYYJT-JRNWQWJGSA-N 282.1652 261.7 4;4 282.242_240.2 2693288.1 11436467.7 11854759.3 0 0 7292044.1 0 2703441.5 0 0 0 0 0 0 0 0 2950372.8 0 4021545.7 4855648.6 9316615 0 2304826.4 3145134.9 4197692.8 0 3248374.3 6244789.5 4402861.1 3953131 4151171.9 0 0 0 3258271.2 2855248.8 5283318.4 0 1860536.6 4277609.9 1376107.3 0 4592493.3 3232636.4 0 2247242.5 4220452.8 2570763.8 3146595.7 2906181.6 3041505.7 0 4736240.2 4106413.8 4325064.5 0 6901655 0 0 0 3614135.2 4727653.1 0 0 0 0 836475.1 2400223.2 11744303.8 5839282 4134042.9 6516865.3 2318564.8 0 4029511.4 3757147.5 0 0 7527259.5 6737864.4 3984838.4 4137854.9 0 0 2224043.7 566365.1 2869828.3 0 1939702.6 4145895.5 1242489 3021085.8 2290866.8 0 0 4738881.1 6271887.2 2313056.7 3964321.2 2796059.7 2491507.1 2441386.7 4232710.3 1140833.6 9835132 4173219.9 5071392.3 3376674.6 8344973.8 6874524.1 2423644.6 2254526.4 4799228 2993715.4 11020541.9 1466706.1 7186149.8 3102445.4 5089434.9 5530169.8 59685.1 5034218.5 4238410.5 3635603.8 6252444.4 6437627.9 7114200.5 2831976.2 4797184.3 2886172.4 1035994.8 7537157 5184331.8 3657743 2400058.8 2360214.5 3358048.1 0 4692148.5 6307471 1937948 3703968.4 316077.7 547328.7 3972939.6 5063770.2 4715247.5 5554264 2420726.4 2644681.1 5107517.8 4418959.6 1820002.8 1367605 10198006 0 4549531.8 2555889.7 2251984.7 5589280.8 2690358.2 2191668.2 3057734.1 8565232 4475251.9 7872966.2 5438850.1 6708863.8 2357301.4 3899561.6 4741819.9 2098370.9 1795540.5 5486378.2 3990959.9 2662280.2 6569851.6 1735738.8 7520780.6 3860673.6 3778575.9 1263818.3 2800710.1 7743378.1 7312618 3364973.3 3217300.2 2490105 1778239.2 4208969.2 182711.7 1605183.1 6839987.9 0 0 0 6219648.8 2931266.1 0 2662407.4 0 4450740.1 6595055.2 5478653.3 1697483.5 9758485.9 5260432.7 2426315.7 2175079.1 2886718.5 3670250.6 4908151.5 5583550 1876193.5 5100143.8 3483116.1 12242628 4621518.7 4082867.8 2837616.9 8229904.1 4003669.5 3574343.8 4246864.4 5825616.2 3558117.3 3649763.5 0 5180287.5 2666024.3 7641181.8 4012784 2365201.7 4212095 1261269.6 4582228 35330.6 3859306.8 5024191 4688699.6 0 4562651.7 2791891.5 2965019.1 3885774.9 1817475.7 1897080 282.242_240.2 - - - - - 282.242 240.2 4 282.2518_263.6 1509482444 1053300049 1439593080 1453093529 1743282070 1305153691 760720891 1074264744 1825223530 4029444548 2307388953 1519711887 1652436991 1007836409 1560781112 1782691120 1802129605 2383180751 2487253456 2926863944 4502303819 1907583811 728300462.2 1664393788 2271554877 1699150947 1585052323 2013172395 2166677565 2384173912 2321475771 1544357326 2927165951 3475259529 1066683647 2055845486 2341710595 2073804806 669438674.6 2551180336 271481488.3 2129460867 3218200678 2254058664 3081432605 977766790.5 2351723886 1108981872 1523641036 1482836244 1183291377 1198192240 1864731042 1904734127 1443779834 1649461114 3869985613 2925249787 1595050488 2314789948 1721660431 2352873242 1240997250 1042759392 1627632536 3113487798 506209403.2 1335931061 2732804337 3511556014 2331175805 2894382597 1222512021 2641290683 1842377648 1763896899 561573805.4 1350828352 2877092628 3077548568 2083233887 1938558553 2387682217 1481043697 1355527589 269824973.8 1813331466 951869207.5 1891714675 2283707220 559019624.2 1723735143 1169741231 1771117432 2143961470 2513282509 3467678683 1564580016 1546187141 984177280.2 1073403383 1498129339 1459528633 945497971.4 4023822818 2451956401 2180710410 1940179830 3362921232 2900133140 1190319145 1982310617 2085854240 1754177350 3947195681 1052355909 2509911470 2020820914 2556435566 2333058645 448967398.7 2620831960 2049607914 1561826344 2694089347 2965334976 1601097218 1464299022 2253310860 1876023085 877329703.7 3360783180 2286198968 2484646902 1518679755 1534831354 1710062486 790145345.2 2200059875 2889925985 1084587166 1951979128 553258135 527515152.6 1677959898 2327895534 1903633141 1866097328 1232971407 1089408751 1682558814 1703235171 1015811821 909236442.9 2057009624 816659490.4 2381047023 1687859124 1452536688 2493920661 1499479016 880602588.6 1882346015 3404328672 2290117130 2592912801 2557095586 2437565524 1590903516 1912122774 2281184786 1095657239 1366527107 1892119041 1797883888 1215842568 3716400475 1311874107 3943685055 1715852371 1913697713 1136741500 1418615468 3494886037 3105678168 1533670729 1818905015 1604008974 1294316568 2265383325 135268706.4 1320667119 2533102099 3294776935 2993551155 1158956358 2406750465 1538850835 992191355.4 1008912609 1613362153 1654997500 3064025581 2673101857 1180784847 1953256001 2407255110 1421106599 971758767.6 1868630769 1715430209 2204995332 2300052820 966624771.1 2203287810 1699242579 4028124394 2542664095 1678492037 1565686997 3673423302 2195034011 1558799893 1524150187 2672948946 2099764974 1631374454 1270808342 2700823191 1661692755 3882413072 2442895510 1511833428 2084063660 334455870.8 2199424538 155535527.9 2721431489 2212820185 2265160340 211146890.8 2221384298 1373527382 1559229049 1573035232 967299910.8 1453927253 282.2518_263.6 C00712;C01712;C08363;C08367;C12103 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;omega-Cycloheptylundecanoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;NA;InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M;InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N;NA 282.2518 263.6 2;2;2;2;2 282.3385_261.3 11778528 7812836.3 11418347.2 11248092.5 13944952 9624516.6 5782840.9 8293639.6 13630061 31959748 16488888.6 11707166.5 11004935.4 0 11574567.6 13537683.5 13416349.6 18142390.2 18949115.1 21999001.3 35845136.4 14285489.3 5263362 12419478.3 17607930.2 13237872.5 11854731.1 15277392.8 16279367.4 17998429.3 17828258.2 11471659.5 21013273.1 26174121.7 12194394 15412592.3 17105182 15596117.7 4787150.1 19198632.4 1609672.7 15599997.9 25360691.6 17973114.5 24534269.4 7520884 18635339.2 8684914.2 11493170.5 10597186.2 9118233.2 9570702.5 14715518.7 14816030.3 10717578.1 12623094.7 29450874.1 22468490.5 12209691.9 17780850.8 13155839.4 17856959 9490613.3 6833800.7 12244534.3 23757955.8 3548470.5 10041099.8 21072478.7 26404388.1 17805393.9 22223747.4 9077663.1 20692309.5 14917939 13148067 3650411.9 10616876.2 22781383.7 24160894.5 16293812.9 15143323.5 17658955.7 11664607.3 10636069.7 1905953 13884101.1 7206137.9 15008096.3 17584835.9 3978640.3 13468278.4 8912786.9 13711304.7 16800338.3 20046378.1 27918295.5 12293662.5 12381420 8138132.3 7763226.3 11495760.5 11068337.8 6858216.6 32558586.2 19145025.8 17281180.2 15173085.3 27421738 23424121.5 8926973.2 15213412 16041576.5 12967225.6 31561131.7 7586629.4 19385795.4 15246610.1 19196007.1 17456264.8 2703619.2 19501598 14915872.7 11522990.2 20248146.5 19923658.9 17001682.7 10647164.2 16841523.3 12765464.6 5851034 25107991.1 16733481.1 18244010.4 10652839.1 10953416.3 12038001.4 7103542.6 15765625.4 23658974.5 8234521.9 15343904.2 3673426.9 3446185.1 13074341 18756616 15148574.6 15247957.9 9371017.4 9166085 13934591.9 13661356.3 8500192 7639604.7 25027500.6 6492745.7 18853323.1 13174571.7 11770874.6 19888737.5 11866583.6 6926348.8 14298762.7 25210035.6 17600102.8 30173155.5 18873313.5 18281778.7 11798165.4 14058640.2 16579261.1 6721345.4 10187434.1 14223874.9 12889247.3 8885704.5 26633917.2 9882059.5 28986920.7 12423640.6 13781612.2 8616967 10673020.8 24863845.8 22379170.4 11496065.6 13111669.1 11759967.3 9650068 16176511.8 1244737.3 9584211 18346934.6 23544463.3 21404662 8566291.2 17435667.5 16863871.8 5529578.7 8365183.2 11467016 13237216.3 23187447.3 19185122 8052374.3 13701664.1 18399701 9345735.5 7883051.5 12676214 13065288.9 17659835.2 18360757.3 5204147.1 17240582.8 13538658.4 32036249.2 20544684.5 13616231.6 12786395.2 28848458.6 17508315.5 12786453 12308758.3 20564350.5 16107247.5 12740022.7 9902575 20863198.6 12938846.6 29870556.9 18200417.6 11452697.8 15770051.2 5209819.2 17088023 1172916.3 20734111 16809821.1 16978497.2 1535600.9 16856473.1 10532930 12244030.6 11944568.6 7465876.1 10816522 282.3385_261.3 - - - - - 282.3385 261.3 4 282.5161_262.1 1798037.5 1039611.8 1311245.1 1139225.2 1609546 1144139.9 819114.8 887698.9 2848843.1 3614261 2302536.2 2043146.4 1150672.7 1050691.8 1594970 1470228.7 2047937 2327035.9 2357019.7 2874590.5 3114115 2216726.9 594668.4 1540687.2 1846785.6 1467564.4 1366650.7 1718463.1 1750447.6 1886184.2 2466290.8 1493964.1 2715151.7 3387725 1383365.3 2398244.9 2033422.5 2591768.4 962268.1 3067913.9 309552.5 2679528.7 4092945.1 2375459.9 3185686.2 1358289.8 1900726.6 886978 1698917.2 1453902.7 1027919.5 1236990.5 1567010.7 1638883 1678912.2 1531105.4 4716541.2 2575296.8 2255330.8 2364371.2 2041428.1 2095283.3 1045794.3 1183845.8 1948718.9 2142433.7 680407.9 1127816.4 3234942.5 3688055.5 3346157.9 2301894.2 1422351.2 2606576 1507754.5 1129737 758464 1522100.6 2387967.5 2373452.4 1894892.4 2171961.8 2251382.2 1116038.1 1118311.8 542946.2 2334119 1225097 2057209.3 2429064.6 1132453.4 2000371.1 1546237.4 1390656.4 1915319.3 1761455.2 2657096.3 1335257.2 1107983.2 1026642.9 1408062.6 1156264.5 1578008 1015262.8 4118438.7 2890028.2 1562860.5 2316046 3098632.2 2481764 1671631.3 1452090.6 3107075.4 1025696.4 4484844.3 1250185 2297240.5 1588187.4 2324007 2418667.3 690113.6 2148607.1 2173311.6 1641940.9 2621724.6 2312625.8 2413294.9 1539597.1 1834392.7 1416539.8 620024.7 1837610.4 2401632.2 1996718.8 1332559.1 1499511.1 1738508.7 0 2262808.1 2463446.1 990597.3 1721066.7 466064.6 351563.9 1646312.2 2033050 1857238.6 1810601.3 1139315.1 1447731.7 1455538.8 1847956.8 849607.8 1031954.5 2613499.7 1024480.9 2061546.9 1628317.3 1232683.6 2324791.3 1649572 1205219.8 1753309.9 2330309.3 1801252.3 4983598.8 2227700.4 2877968.4 1485969.4 1530579.6 1394301.4 1336222.7 1548807.1 1446194.3 2476421 1090946.4 3497441 1127764.2 3089276.9 1706392.8 2026656.8 1283094.9 1485152 3153473.2 2849167.3 1645207.9 1673300.5 1685271 844691.7 2383297 489392.9 1480109.9 2477912.1 2876002.6 2807198.8 1367527.7 2231515.7 2011087.7 860005.2 920435.9 1660413.3 1587951 3773660.1 2434060.1 888130 1734712.6 1893060.6 910631.2 701303.4 1647590 1274926.4 1820426.2 1667751.7 1371223.7 1918603.9 1613938.2 2953330.5 1802096.6 1672732.9 1727853 3079097.6 2216441.1 1209187.9 1256913 2637310.3 2241597.2 1315619.3 1297395.8 2457809 1599859.5 4123346.4 2906308.4 1538288.1 1858448.6 0 2637875.1 15329 3306058.2 1994683.8 2547655.4 983210.7 2221620.8 1453563.2 1594344.1 1591930.7 2476663.3 1330489.4 282.5161_262.1 - - - - - 282.5161 262.1 4 282.775_29.4 134917 0 0 0 0 104053.1 166145.6 154809 0 0 634568.1 0 121931.9 0 0 0 86922.9 0 0 0 95773.4 79680.2 0 0 0 0 0 29850 157859.2 242724.3 89074.9 0 289261.8 0 0 0 0 0 144989.9 0 68594.8 0 0 57218.7 58683.3 0 0 0 0 0 0 0 0 0 0 245243 68978.8 43533.9 0 84466.2 0 0 0 0 352085.5 264098 36162.7 375954.8 0 0 192955.9 0 113287.4 114487.5 0 0 175752.6 0 56652.3 19761.5 267876.7 454234.1 0 91307.4 0 22303.4 0 0 108460 0 81364.4 75033 0 50311.3 197668.6 34653.4 0 0 0 0 864325.8 0 0 0 67584.8 0 0 108038.1 117878.5 100786.1 109322.5 0 0 0 0 149209.5 139045.9 0 128869 144339.1 0 193606.2 0 0 133625.3 107982.6 0 94793.7 0 0 0 89360.2 0 117971.1 0 117327.9 179832.7 0 86285.1 75087.2 84829.5 81396.9 0 78181.7 71522.7 83818.8 204746.5 350838 0 0 0 0 0 72026.4 0 197291.5 0 0 0 75485.4 0 85173.9 0 70387 118411.2 104983.9 116887.6 105390.9 0 0 56603.6 0 0 329638.1 0 284556.4 71483.1 92955.4 202281.5 77141.6 67800.3 0 0 0 98641.4 132360.5 90921.6 47992.5 0 172976.8 57469.3 0 139216.4 553739.1 42592.3 0 98126.9 123626.5 723199.9 0 490712.9 484987.7 372497.2 58295.1 77437.5 17971.8 0 22332.2 0 18119.4 291581.2 0 100146.7 0 12978.8 48705.1 52078.3 44822.9 0 229354.2 64676.2 34448.2 0 359404.4 56091.2 94068.1 89073.9 127080.1 102612.5 149780.2 105785.3 0 219740.2 108508 0 50504.5 149482.6 154053 0 138085.7 104806 56951.3 93829.1 392857.8 317593.7 442881.2 0 282.775_29.4 - - - - - 282.775 29.4 4 282.7778_27 19915228.1 35999065.1 36175617.5 36343882.5 20321317.5 26417515.5 25083599.3 24491009.4 28480434.1 25232981.8 25482904.3 21759416.3 19228299 23645112 22060934.2 22461715.3 24874286.3 24869245.4 27201650 20858845.8 24121474.2 23606622.7 24138799.1 22340706.4 23426185.9 34852951.9 32547700.7 39511993.9 21137739.1 26386724.2 23151345.5 22478174.7 24004919.6 20031520.6 25545219.3 24556218.9 23514806.4 24206855.1 29799360.8 23486467 16454024.8 25795234.9 24457269.2 22261831 19689481.8 24655834.7 25884171.7 22942966.4 39524195.9 36891121.6 30380863.6 31057668.7 21522425.6 17472322.4 24343416 25903556.6 23219661 31024213.8 19519842 19559722.1 28325183.8 30960726.6 33561965.1 22092673.6 23664000.5 23164807.1 29284095.9 24681076.8 20599709.2 24812390.7 23750469.6 36048427.2 25817116.1 25555597.8 23151147.7 22624481.7 20729964.8 24572791.3 25163822.6 23884293.2 26658532.5 20442965.8 24564800.2 26592733.3 25565847.9 19381639.8 27233538.7 19354717.4 25919575.8 35630509.9 23181367.2 22924219.9 47796110.1 19894013 23108587.4 26910376.4 31097786.1 29526866.9 24909291.7 32599236.8 37514600.7 25043956.4 31208961.4 25515144.1 18342108.9 23215621 25616251.9 29903766.6 23346503.1 22499131.6 26308070.5 24552119.7 27751550.9 26826839.9 24483158.6 19496198.5 22569279.5 26475930.3 27841356.1 24721693.6 24050363.7 26037316.8 25809938.5 35971269.8 23910883.6 23987300.2 24274799 24162473.4 25808128.1 27745345.9 25570668.3 24820071.4 28128595.5 22174019.9 19757125.9 23373529.9 23459458.6 10627266.2 20164731.9 23708378 25022946.2 21119507.4 24399619.2 21368336.1 27223894.5 27482764.1 40206474.1 44237459.1 32584832.1 30502871.7 31184780 30133762 29433949.6 22697789.9 31687234.3 22756771.6 24229131.7 23575150.2 28800324.7 22853178 23116327 22900458.3 26784266.6 26378701.4 24927682.7 29797379.4 23256813.3 21890737.1 25105602.7 20201158 21864555.3 21392621.9 25124020.4 36867624.1 28254661.4 22445034.9 24483678.1 20735836.8 25168655.3 27849324 27100516.4 21514545.5 23512894.4 22292408.8 26049712.1 22490549.3 24014604 27046924.6 26138341.2 20399830.7 19825892.3 20417412.8 17456994.2 17929440.8 25189149.6 26415497.7 44212671.8 46731698.6 28696537.7 36069307.6 37792134.9 33670171.6 20688444.1 24102608.3 21174453.7 20898680.2 23826060.5 25237384.3 21848424.6 24135785.6 23287676.2 24376704.7 24490983.9 22088205.8 24117241.9 20030900.2 23639930.1 22542805.2 24967553.2 26611665.4 22531410.5 25379600 27852713 29025888.9 23706393.2 24705925.8 22833361.4 22084504.6 21152950.4 23096021.8 20186335.8 39000767.5 22198582.6 24454409.8 18116391.7 24952157.1 22445367 22769870 26939638.1 22177182.7 24533629 25577387.5 23594836.7 42037734.8 37693532.5 39379432.3 25491934.7 282.7778_27 - - - - - 282.7778 27 4 282.8238_22.7 14093369.2 4888393.2 8509417.6 8605780.4 11568546 14967600.7 12683960.7 12189993.6 12667897.3 10919834.9 14133386.3 16004962.5 13354290.6 11922101.6 14642510 13230967.3 14986721.3 13040495.7 12821655 13656204.4 14062500.3 12656232.2 11626647 14759051.7 12996503.1 8892758.6 8791276.8 10860746.8 14633441.9 14308411.8 12517014.1 12165249.3 14618112.9 11907235.1 11592598.9 14020061.2 12325863.4 15453449.8 13808552 12855067.9 14336667.6 12157228.5 12530584.6 12084924.3 11066856.7 13091394.7 13944467.6 11228575.7 9834166.5 7758634.9 4089711.9 5870905.4 8846253.9 8702919.2 12160552.2 14554107.1 13512309.8 13372369.9 13099106.5 11703484.5 15095899.8 13591303.3 14441971.9 11906561.6 14204750.5 15988839.6 12829125.7 15124746.2 16843980.1 14929915.2 13361529.5 11600941.7 11622383.7 13596876.9 8688826.1 8622891.8 13799426.1 15904507.3 14187713.3 12816917 13561741 15901496.5 14751220.2 12936733 13199117.1 11326381.6 12627590.6 11813495.8 11936911.2 10611177.7 13640408.8 11809661.8 9268343.4 13062250.2 12926906.9 12106890.4 12257908.1 7839932.4 8227937.4 5783104.1 5919267.2 6989019.1 7192094.3 13919031.5 14334343.3 12411336 14734340.6 11710798.8 14239331.1 13560715.9 14854695 12361488.1 13547767.7 11380609.4 14524179.3 11970378.6 14784482 12898685.6 11643517.9 11415508.4 11312083.8 16010760.1 13212099.5 8482213.4 13583952.6 12943842.9 15313939.9 12851612.7 12613567.4 11714557.5 11513542.7 12133409.3 13981560.7 11978863 11991523.2 13936029.9 12556448.9 0 11211808 11514961.5 15526421.4 12346935.6 11293571.4 11680215.8 13413613.6 19012485.7 10637634.2 12072461.7 5740355.9 6006066.3 9576541.2 6324435.3 12081908.8 12183896.8 18541190.7 12131831.4 13443748.4 11347598.2 10214534.4 13677647 10939383.2 11779903.8 12397036.1 13872197.1 15804379.9 19765402.1 12086881.5 12763305.9 14616319 14150653 12546419.9 14801043.8 13780729.4 11520575.1 7275824.6 13669541.3 14040577.1 13568727.9 11908035.2 13420349.9 13890068 12090799.1 11930620 12065725.5 12423744 11754497.4 12892008.7 10624744.6 14021265.9 12934438.6 11023645.7 12205164.4 9897953.7 11497712.8 12455556.9 12309196.3 11559045.2 10628350 6482222.6 4674500.2 8093653.3 7819759.1 14638408.2 13485773.8 13770111.7 13559103.4 14113539.6 14942204.3 12975042 14152779.8 13503226.1 14091805 12845467 13365744.1 14649404.1 14397333.5 15027317.3 14025626.5 13668919 13751519.9 11923943.3 15469255.4 9407022.6 7254146.8 14787126.9 12476869.3 13517479.8 14929010.8 12423410 15079873.3 12539763.6 9896377.3 11894277.9 11436543.1 10839179.5 11174030.6 12190820.8 11676080.4 14334602.3 11534611.5 12043447.8 11516592.7 11146379.2 7090069.4 7342050.5 0 11743384.6 282.8238_22.7 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB M+Cl Unique NA 282.8238 22.7 4 282.8534_40.4 0 903780.7 0 0 0 13330975.9 0 0 12329868.1 0 7058139.9 0 0 0 6859650.6 9715337 0 0 0 6796226.7 0 0 5961654.1 0 5811269.4 0 718749.3 0 0 0 12252232.8 0 13683252.3 4084573.5 0 9698269.7 11790476.2 13551091.3 13843482.7 0 7131015.1 0 0 0 10195288.7 0 0 0 780497.2 850417.2 591467.2 0 0 0 0 6896849.4 0 12500385.6 0 0 7757554.7 0 13380802.6 0 0 0 0 0 0 0 0 0 0 0 0 0 13328267.1 0 0 558005.5 0 0 0 13287170.6 13075957.2 0 667182 709057 0 0 0 0 6704736.2 0 0 6762525.8 6610866.8 0 0 0 375703.3 0 0 0 0 0 5169362.4 0 13860735.4 0 0 0 4682276.6 0 0 0 13786721.3 8403346.3 6503394.8 11953284 5716487.3 15590498.6 0 587611.1 0 8744043.3 14833679.8 0 11834615.9 0 618744.5 4693965.7 9034169.6 11656560 5881782.4 7363049.8 4793919.4 0 0 0 0 0 3959826.5 10955602 0 16836251.9 3045453.4 0 3875404 0 2068856.3 0 6012539.1 6061050.5 168881.7 13848919.3 13097254.3 0 3673152 0 0 0 10149364.4 0 0 0 0 0 0 9693947.6 0 8796872.9 0 0 3965852.5 9804144.4 0 0 7705171.8 0 0 8828862.5 13588279.9 6123404.2 11187337.8 4283421.6 9238304.9 0 9840276.3 13527049.7 11775074.1 13399428.2 0 11698837.3 6120996.4 6680552 0 0 0 12735629.1 0 0 0 8421262 0 6188773 0 0 0 1181409.7 8175053.8 5550102.7 15823126.8 6036727.2 0 10805328 1298690.4 1251711.4 6316151.5 0 13981964.1 15113140.6 0 0 0 0 1389346.6 7051856.6 0 14383664.6 0 1957665.9 13391698.7 0 0 1359189.1 4986587.7 0 7984811.2 0 0 9187093.4 8901413.9 0 5873667.1 0 6625399.8 282.8534_40.4 - - - - - 282.8534 40.4 4 282.9382_26.4 0 772716.6 0 260362.4 1608878.6 2701980.5 1566500.7 1513101.9 0 1631678.1 2346770.2 2489044.6 1181468.6 2435366.2 0 2953280.5 1701573.3 1557961.1 2588257.2 3290234 3045273.6 0 0 4190935.1 0 0 0 0 1541488.8 3032465.3 2597315.8 2019188.7 2733991.3 1449379.4 0 0 2772616.5 0 1696784.6 2620959.9 0 2920533.9 1980916.3 2746294.8 2692479 2952383.2 0 2039138.8 0 0 0 0 0 0 2453204.1 3721220.3 2932001.9 2687391.6 1766993.6 861697.8 808084.1 3231047.2 3512130.4 2040927.5 2167818 3483979 3393827.6 1650727.4 1990052.8 2950856.1 2632012.2 2569170.2 2738359.2 3016434.6 0 0 2605570.7 1735843.4 1677996.8 2382256.5 2027573.6 0 841040 0 0 1425498.8 1652644.2 2257208.8 1945496.2 864427.9 2847902.7 1910873.3 0 1687394.7 0 3804997.1 1759156.6 0 0 0 0 0 0 1514872.6 2489357.2 2288828.5 1057663.5 0 2232587.3 1616678.4 1296291.7 1622230 3522802.9 3074511.8 2542094.8 2856619.2 1731012.1 2215804.5 2653968.7 1933645.3 3985109.1 2992202.9 3793522.2 0 1288717.5 0 996782.4 1918810 2025854.9 1983512.2 1608852.2 2238096.3 1374216.6 2608956.2 2855272.7 0 1649064 359088.7 2644297.3 1877344.7 0 1605230.7 3068397.3 2021082.2 3253072.3 3194256 0 0 0 0 0 0 1059198.5 2122384.7 3553940.1 0 0 2325645.2 3201185 2425057.2 3324066 564820.9 2457745.6 3449599.9 3434293.7 1909693.5 1478817.6 2514948.6 2796196.8 0 0 2537663.3 0 0 0 2410993.9 2096864.4 1111619 1822294.9 2878525.4 1279865.4 1994663.8 0 0 2364373.1 2362224.8 598790.2 1200723.8 2910414.6 1989798.9 2692261 3004752.8 1454179.6 2263938.8 2944533.6 1640475.7 0 0 0 0 0 0 941238 0 0 2060541.7 1370623.3 3731055.8 1031303.8 1428516 2919358.7 3468726.2 1734167.7 0 1905290.8 2847781.2 1212165.2 1662979.4 1872786.8 3040543.7 3058212.9 0 0 0 3494713.3 1004576.5 1630489.3 0 1905250.3 1765132.8 2134422.9 3346909.1 2694017.6 2682279.1 0 0 2193647.5 2237268.6 2535075.8 0 2982082.8 0 2249180.4 0 0 0 0 282.9382_26.4 C19024 Chlorfenson M-H2O-H Unique NA 282.9382 26.4 4 282.9579_24.8 26166945.2 46241208 20732578.7 20598139.2 18517604 19440121.7 17339606.6 22586702.9 14507924.3 14631598.6 9381742.9 13082794 22421795.8 7842687.9 10465892.3 14223097.9 14674972.8 21966039.5 11924851.2 18972708.4 12975671.3 12777579.8 15422034 10717255.9 10309697.7 19860728.8 19922051.3 7875279.9 16990155.8 13046314.3 13117510.9 23969943.2 10593609.3 5718135 8899397.3 8491509.3 12196480.4 8527663.1 15157160.7 21911007.1 11077006.2 9855783.8 11255240.1 13279412.4 6167937.2 12624017.8 16865775.2 15716638 19096240.4 18319480.3 44726737.7 52924016 22295377.6 19740588.5 14298929.1 13045335.9 12797974.8 15159544.2 15218725.3 20236110.9 16278321.7 10726267.5 14508276.8 13997071.8 14400220.7 8137066.2 16583511.7 11255763.1 14918308.4 16086854.5 11230303.4 12733096.2 15064989.9 13376667.3 17682302.3 19509298.1 13175446.1 13056573.9 18971378.9 11420186.1 21246791.1 17173028.4 15903711.2 15716492.6 7818146.9 11082922.1 8741924.9 10399384.9 24331883.1 6835409.4 14942757.1 25312631.9 14441031.6 8778328.4 12591296.9 13896436.1 11038172.2 17332019.9 16907050 43449527.3 43453949 16433545.2 16412275.7 9964763 14744609.1 16659657.3 16554349.3 23373622.6 14190119 14255655.7 13184721.1 15990465 16779834.4 13397121.3 13014402.1 11032536.4 13297821.1 9785059.4 17315892.9 10750310.8 14657152.7 10121487.6 16137328.8 18193249.3 15727591.1 22274209.7 12133871.7 14904930.7 12762364.8 12694912.8 11813330.7 13485758.1 14349307.1 15242958.7 13045804 12011866 13683361.3 3559495.8 11893002.8 11877755.3 17508314 12936800.7 16628892 14295266.6 22715991.1 26726338.8 22634247 24000747 52344260.7 42260019.7 17471421.7 11302875.1 24484229.5 9116431.5 9515576.5 14579277.4 11159897.7 14500962.6 17771184.4 12309136.3 10201181.8 28051899.9 10164914.8 13551889.9 12848991.7 7454024.9 11637714.1 10905950.5 10341392.6 12467242.5 12223967.5 12401441.8 9639721.1 20662859.9 14830909.8 12868051.5 12591018 16999098.3 12730102.1 12495986.2 13017589.3 10078818.8 13482825.8 14002724.3 19997352.6 18579334.3 9975214.8 29377003.6 12166512 15267128.2 20874421.3 16625491.3 25137944.2 24606096 13168613.7 7855660.1 21846117.1 14420223.4 47188950.5 44708005.7 16336155.6 16817120.9 12729022.8 17602919.3 8204889.4 11644936.5 13650317.7 10823628.7 12865358.8 12781602.4 18975753.8 15513380.9 9788861.9 16424948.2 11871894.6 11984618.7 15851075.1 12091996.3 7774773.9 8192578.8 21494484.8 18933601.8 18068411.9 17727169.4 22195481.3 22622718.4 12983736.6 17621004.2 8417720 29504783.4 14308838.8 24757917.2 6604852.9 8343237.3 1650816.1 13064854.2 15278001.6 16957964 16632358.8 11658043.4 12635972.7 12694466.2 20979064.6 15507819 15334960.4 44222979 22151761.3 282.9579_24.8 - - - - - 282.9579 24.8 4 282.9722_27.8 0 0 0 0 0 0 0 0 0 0 0 5208081.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2349493.1 0 0 2484091.3 0 0 0 0 0 0 0 0 0 0 0 0 0 348580.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5568163.4 0 0 0 0 197644.2 0 0 0 0 0 0 0 0 0 0 4890266.7 0 0 0 4118205.7 0 256167.6 309429 0 0 0 0 0 0 0 0 0 0 0 144403.3 0 0 0 156996.1 0 166252.7 149124.7 0 0 0 7675896 1043712.5 0 0 0 0 0 0 0 0 0 176896.2 0 0 0 0 0 0 2345996.6 501283.6 0 0 0 559479.8 0 0 0 0 0 0 0 313747.3 320816.8 0 0 2030378 0 0 0 357162 689882.4 1149747.3 0 0 7601425 327974.6 446168.3 1395520.9 467221.2 355775.2 0 0 300671.3 8585124 0 0 0 0 710707.1 0 0 0 348333.5 0 0 0 0 0 0 318791.7 341070.4 0 902148.5 0 358205.9 0 0 0 339877.1 0 0 0 0 0 0 5416146.5 205091.7 0 188012.1 0 0 187537.4 193663.4 361089.5 0 376917.5 205264.2 0 191135.2 0 395326.6 175192.6 0 0 0 185100.1 6926778 0 0 0 0 0 0 204949.4 204338.9 165829.7 9749482.9 0 2058841.6 222381.6 0 191384.2 0 0 0 0 0 0 282.9722_27.8 - - - - - 282.9722 27.8 4 283.0203_23.1 18737336.1 7780676.1 24319313.7 28137978.9 28782850.2 17907340.5 30685848.4 27524971.6 17443600.7 14190383.8 32785912.9 32097347.2 22585496.5 24302410.6 31686103.3 25612876.7 21763003.9 15766172.1 13551329.2 17080025.9 18095752.8 25861686.4 29323661 29702070.2 16365056.1 18559139.4 18406251.2 29328496.7 21912712.5 16253924.6 18601689.6 19103290.5 16080253.5 25045114.6 21051918.4 25616377.6 14046051.9 20083607.9 30937892.7 15047932.8 10662521.6 14848433.8 15337684.9 26983458.5 22503779 31090801.8 17957406.9 15322855.3 18610686.7 18191938.7 7217235.1 3011199.8 15212064.3 15122457.3 18283170.9 24517897.5 24455755.8 17434477.2 30575986.9 27683186.5 21475151.6 25352104.6 27146500.7 30371240.2 29370626.4 26899216.1 19854259.9 33919266.9 21609117 16137038.8 16801606.9 21739987.3 19902329.5 21409069 15518489.7 14665848.9 21968467.2 31298008.1 17902240.9 19146149.5 27654039.5 35463737.4 15138383.8 27401417.4 27036126.8 25927618.4 15448623.4 23608259.1 17060242 27567510.6 28533099.1 20342470.5 12651312.4 20582963.7 18912686.2 25754039.1 17682564.7 17789059.3 17554148.9 4174018.8 7436496.1 27953693.6 27402267.9 28275809.8 18719432.9 29385604.2 22513375.1 17333900.4 17349034.6 18630702.4 28060905.4 28775348.2 22421312.2 28720659.5 17996715.4 21105407.9 17509701.9 31020915.5 22147010.9 14976808.8 25139766.5 18805147.5 14402090.7 22503969.5 15748714.3 14094992.7 17267941.6 23537385 29892930.8 25972106.9 24476725.5 14114926.9 16214358.6 16286430.1 16928485.3 27902941.4 28574681.5 10780187.5 22478788.4 28492735.1 27150352 15223561.9 31287780.8 24008230.3 17074094.6 31054265.1 22748664.4 26397166 9732804.9 4975639.2 21020397.5 13777352.8 26674148.3 26197174.1 19268061.2 23275092.4 16998101.6 30549958 16008820.1 18373591.8 15095131.9 17305647.7 23969690 15795422.3 15633827.4 20955335.6 16856360.5 16420314.4 28150704.6 36251344.9 30722972.5 22893647.5 27258082.9 20082029.6 15193980.2 22981132.6 18065612.6 29383938.8 15579043 21774070.5 19967041.3 18671181 22872007.2 18001598.5 29388565.1 16951134.5 37026236.1 16268409.8 36057850.1 15717565.8 18552774.6 26700654.8 15907034.7 22183342.7 19843608.7 30656012.6 22005258.3 19813341.7 8902822.8 7366444.5 22182567.2 17966064.8 19530519.7 30448799.1 31070059.5 27447855.3 31736686 29333927.1 33671782 18100809.5 18469452.6 26142831.3 19809211.8 26290896.8 22447095.4 30455308.6 19764733.3 26203338.2 18355124.4 19820797.7 16357780.7 19738715.2 20947051 18843837.2 25573297.9 21069051.9 27958323.7 30999727.2 32472986.9 20265356.6 18069124.5 12152230.5 19448118.8 24352697.7 9380605.3 16039143 17216631.2 31209045.4 15495710.8 16734892.5 26317120.1 17230660.9 21100855.4 15282349.3 14959580.6 5244004.1 14230183.8 283.0203_23.1 C00644;C01096;C02810;C06311 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Alditol 6-phosphate;Hexitol 1-phosphate;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;NA;NA 283.0203 23.1 4;4;4;4 283.0433_32.5 5213839.9 0 0 0 3816688.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2468676.6 0 0 0 0 0 0 0 0 0 3014930.6 0 0 0 0 0 0 0 0 0 0 0 0 0 19204713.9 2755414.5 2844466.7 14239824.3 2945174.9 0 0 0 0 0 0 0 15963840.7 0 0 0 0 16668676.7 38837.5 0 0 0 19816722.2 0 0 13403322 6237727 4398983.6 15025457.9 15521924.1 15170550.5 0 0 0 13693552.1 5874607.5 6229483.6 8729036.8 1358229.3 4948723.2 0 0 0 0 0 9501632.7 20545865.2 0 0 0 0 13754860.1 0 12667880 0 0 0 0 0 0 0 0 0 11547311 5945784.9 0 11344234.9 0 0 9663359.3 22014137.4 591277.4 0 0 0 152080.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10019194.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1945583.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1500606.9 0 1949834.4 0 1755088 1802176.8 13634627.5 0 2117518.1 19595487.2 0 0 0 0 0 0 0 0 0 21618236.3 0 0 0 2088029.7 0 0 0 0 0 8073220.3 0 0 0 0 0 0 0 0 0 0 0 1354594.4 283.0433_32.5 C08197 Neostigmine bromide;Neo proserine M-H2O-H Unique NA 283.0433 32.5 4 283.1071_38.4 8487631.6 5414661.1 7164616.3 6925188.8 18101954.1 8992564.8 13375837.7 17997994.5 24385404 48387715 33711541.9 17911766.6 15196318.6 13207752.8 21392336.5 13732279.6 14207468.6 15068070.2 27310024.8 12826161.2 40136925.5 18990089.1 12981179.1 17989935.4 9777181.8 7086916.4 7529996.6 44748456.8 16446454.2 20808860.4 15643904.9 14629234.8 9319308.2 58943032.5 12025339.3 12813963.1 9758789.3 10799707.4 17572333.3 12208817.1 6955449.7 10744339 13323386.5 14293386.2 67638742.7 11822339.3 9334890.5 10176740.9 7308740.6 6993154.7 4846393.4 0 6378669.9 4967469.5 16001674.7 5831558.9 28416205.4 14239606.6 26850564.4 25591160.1 10790926.5 53768526.7 13735365.3 25792366.7 19522632.5 35815840.8 5416564.2 32241814.1 23679325.5 37874512 25010183.6 5185331.5 13737323.9 31656240.4 3135658.2 3798565.7 13822317.2 35311174 5711074.1 26600825.1 7239173.6 40106334.9 16885976.1 21399602.3 30213472 6523233.2 17606924.9 19061659.2 15008212.5 22137446.5 15831988.5 3722454 5318158.8 34628629.7 11409447.9 7449689.9 17195283.1 673293.1 673907.9 0 0 2592101.5 2472828.4 17540603.3 17649181.6 16900492.6 29665583.8 4169281.2 13027344.6 22327755.5 26578329 11915924.2 19054246.6 10931551.5 66571129 27078855 9050758.3 18672607.4 18044384.7 9225394 7183522.7 11640813.2 8362974.6 2931405.8 32412338.6 16913382.3 9563708.1 10571908.9 52850598.7 22481057.8 11524393.1 26252303.9 7540050.1 5019134.4 6333353.4 25263859.1 33584255.3 0 12229980.5 16063830.3 20579788.6 26522574.6 8930924 7841103 16068531.6 39090077.3 10697661.5 12081936.4 2656980 1445189.7 4616666.6 0 24259839.3 15496366.5 37645299 13811620.6 5488919.4 15042840.4 9109707.8 6641409.6 10181046.8 12369618.3 17340793.6 23504013.7 14124379.2 43355368.5 13773565.3 6090590.3 13030003 12864588.4 34631814.3 10679864.6 18740703.1 6532755.9 2836206.2 29541924 21705843.6 16399758.8 44097020.2 14615758.6 7380401.1 26108040.4 9512331.9 33656050.5 19314183.6 8102930.4 32764613.5 8024048.1 66724112.1 16542704.6 8869424.4 16253291.6 11885712.5 14616314.1 24967733.9 19174855.7 3450303.5 7341571.1 884858.4 1956963.7 3734208.4 3985685.9 14376871.9 21518738 28010333.4 18625303.4 28039434.1 26827233 28018411.3 6849550.9 10922628.4 17243570.6 10441944.1 18602410.7 13567292 26010726.9 32344625.6 42266146.1 9307030.5 21906660.5 31575675.9 22636574.3 4771396.3 4707694.9 24766576 21550575.1 64109752.6 20303063 26565979.4 12906948.9 42654089.9 6794527.6 9949159.4 10310339.9 0 13523264.4 4394834.6 33631986.1 10269280 9379632.6 5453564.6 7846058.8 18729326.4 4139791.7 4008397.8 0 5043134.9 283.1071_38.4 C01677 Coformycin M-H Unique NA 283.1071 38.4 3 283.1087_172.9 1842422.4 1712243.7 979332.1 919889.4 3770622.3 1495236.7 3963387.8 1160529.7 4279787.8 2306498.3 933041 3788030.6 1925886.4 5683404.4 13868433.4 845668.6 2078909.1 4127518.1 1051931 0 1114373.9 2694473.3 3930819.5 1089202.9 2219265.5 1052349.2 1010235.3 749826.2 1604568.4 775748.8 2120233.1 1252485.9 773845.2 639267.9 6678738.3 0 939348.2 1631614.3 2729869 1917803.1 2810217.1 4809090.5 8694135.6 1270704.8 2968173 1677149.8 889054.3 2223847.1 1070611.1 1016060.6 1217592.3 1915547.7 0 0 2097396.1 3114365.4 3152268.5 3688952.6 4880804.8 1115244.7 2595402.9 424944.9 2680926.9 3397783.6 2906339.9 2103533.3 7126200.6 3218068.3 4335119.2 2676905.6 0 0 3051357.2 3862984.9 0 0 3329881.4 4657615.4 2010462.7 0 311233.1 830419 751498.7 767604.1 7551700.5 6823580 6374561.1 1719502.9 1003620.8 440095.2 1536527 913416 0 2274045.3 1007497.8 1242234.6 2322031.7 243576.5 190919.5 547966.5 1011628.4 554699 536965.6 3844133.7 697458.7 1024595.5 7247759.5 3834498 1440583.9 1840842.5 10321674.6 1522059.9 10042811.4 1653477.1 0 4041601.9 1202209.3 1797671.6 2385446.4 1343469.8 6720133.9 1094379.5 1064320.3 625248.7 1845237.1 1179488.2 1509099.1 1303793.3 644699.1 2313122.9 2061459.1 2382587.7 2579862.6 1183509.1 1818117 2993657 6470816.4 588699.5 1882745.1 1294750.7 1901158.4 3638929.7 7019359.5 3067142 1589062.5 1804235.5 399351.5 308456 1081287.5 1075360.1 894671.8 408770.4 0 4065170.8 1509577.3 2667753.2 1153847.3 2277975 0 2056219 7565707.7 2743839.6 0 1539503.2 5274177.3 5801978.5 706777.4 712513.9 194849.6 1265026 681885.3 1761330.5 6256031 776313.4 629937.1 5924825.4 0 2123192 3035907.7 2205911.6 1295516.8 4662791.3 1107369.1 12495559 1673065 674417.3 1730557.2 1565910.9 4111611.1 2136691.1 1769021.1 769497.7 2795773.1 2661813.6 1317139.8 2079351.3 0 41385.7 1158825.1 1478914.9 702083.6 518110.4 4570585.6 710694.9 4878652.2 6287427.6 2021421.7 2145646.9 6440966.5 0 431372.2 0 6310649.1 8204317 215570.6 2624930.3 4162427.1 4435744.1 1257059.1 5637083.5 1164520.8 2127100.8 499493 7096.5 441560.1 2526331.8 1395189.3 992327.7 1549620.7 2541362.2 5853921.1 339383 1401447.3 1990715.5 0 1843854.1 2254978.1 1344571.8 15664.5 814596.7 1977550.7 7721119.1 1796686.7 801877.2 692633.6 1850084.8 4227563.1 283.1087_172.9 C18559 Metominostrobin M-H Unique NA 283.1087 172.9 2 283.1202_45.4 743743.3 0 0 0 417653.7 1244142.9 1387685.4 0 3122502 580904.7 2718996.3 805159.4 1132629 0 558708.3 0 1578404.5 0 0 0 80124.2 900056.2 1248240.3 576815.7 1722179.3 0 0 0 0 3017841.7 649319.2 0 1095118.3 0 123231.7 0 0 0 1065132.7 0 392094.3 554512.2 0 0 129227.8 1203223.3 0 1002196.4 0 0 0 0 0 0 579867.9 493644.2 0 454336.2 739995.5 0 771463.6 0 513441 1144774.6 1195955.2 1027850.4 925225.1 666418.8 921414.6 740594 0 11122696.3 586953 878395.9 0 0 566968.8 1054215 396395.6 0 783594 722612.9 900844.8 0 853383.7 532330.8 670166.1 609622.8 0 534900.9 0 1135202 593059.4 766042.5 0 0 0 0 0 0 0 0 0 697145.2 0 0 2156481.6 640838.8 0 0 672092.6 1122481.5 1282145.9 1428615.3 0 975772.7 0 2046830.7 335182 0 0 724089.3 0 0 1129977.6 2193880.2 1100961.4 0 0 0 0 2239984.7 2301125.1 0 1186712.5 2019784.5 298054.4 326439.4 1486758 556475.2 0 0 0 704210.6 965221.5 1039436.8 0 5438532.3 3828204.3 0 0 0 0 872913.5 2088649.7 163246.2 0 0 0 407326.5 431503 2254182.6 0 0 2032984.6 0 0 0 0 1475024.5 0 0 0 0 0 1589838.1 0 1620650.3 0 1755596.9 836553.7 0 1571500 466773.1 0 0 2161057.9 0 0 772759.1 342477.9 1717728.1 0 1224581.9 0 0 0 0 0 0 0 0 115105.5 0 2714486 1077093.4 0 0 1365453.3 3336147 1761421.7 0 1553518 671500.2 1552535.9 1832796.2 0 0 981258.9 2793229 0 0 688754.7 0 0 0 0 962253.8 0 649224.5 0 0 0 0 851075.2 0 2280017.8 0 4422552.3 0 677823.5 216676.8 135789.5 0 0 0 0 283.1202_45.4 C07445 Pindolol M+Cl Unique InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N 283.1202 45.4 4 283.1371_92.3 435158.3 963962.9 201095.4 0 312465.2 624439.7 351571.4 534960.5 0 0 0 0 0 534042.4 0 0 227730.9 915603.9 0 0 0 198231.9 263569.8 0 0 1050009.2 1148628.2 0 0 0 0 0 0 0 161044.1 0 1459460.3 0 128256 0 0 0 120259.1 0 0 157758.6 0 0 1043854.5 0 0 0 0 173069.9 0 230393.4 0 85579.2 0 156134.2 42862.1 1058909.1 18750.5 2260642.7 0 109802.4 0 8536.5 98186.8 21488.3 121336.3 6866955 14289.2 0 305278 375585.7 276853.1 9707 37036.9 0 697140 362515.6 1356083.8 642994.7 0 0 0 0 0 22789.2 0 0 0 0 0 0 392940.3 323758.1 356836.8 540158 0 0 192630.4 0 0 0 0 0 0 0 230767.1 229248.7 0 146741.8 0 274145.6 0 0 537539 0 0 0 0 0 0 0 0 176871.7 0 173048 0 0 141754 201676.3 240958 6787096.5 249227.8 257032.6 146645.1 0 0 196986.8 645746 148446.8 1264671.2 1162156.7 289752.5 393655.6 0 182232.3 412691.9 0 0 267385.3 0 989956.1 0 0 0 132678.5 147679.7 0 0 0 0 0 378679 0 0 0 0 0 0 540860.1 516744 0 0 111257.9 0 0 0 63374.9 0 0 0 0 120629.3 0 0 0 0 297211.8 253877.7 0 272125 373043.7 6017527.7 1520237 283655.3 441549.2 0 0 0 0 832309 0 160527.9 0 12507.5 0 727281.4 0 386779.8 227247 0 0 0 144526 188733.8 187450.1 0 0 54923.3 185097.3 0 0 0 310911.7 0 0 0 0 0 0 0 0 40846.3 0 84295.3 0 197148.5 0 0 0 0 0 5037141.8 283.1371_92.3 C08878 Sarmentoloside;Sarmentologenin 3-O-(6-deoxy-alpha-L-taloside) M-2H Unique NA 283.1371 92.3 4 283.1548_137.6 0 501585.7 488211.8 497210.3 361453.6 779990.2 681505.9 558167.9 1118316.5 758911.1 698166 532939.7 457915.4 246774.2 454040.8 337450.3 217359.3 530185.5 709736.1 525701 589005.1 1317631.9 640881.4 348804.4 340259.3 570835.2 567172.6 482819.3 1189759.8 639810.2 285110.2 707358.6 1011952 487809.4 477769.7 794658 0 513560.3 443840 762341.7 678966.7 707486.9 574863 688896.6 765764.5 926871.1 372020.3 452565.9 510364.5 500756.2 627569.4 510784.5 491197.2 494040.7 983939.7 458422.8 1202103.4 602585.3 725898.6 383535.7 512011.8 596155.2 430759.5 851737.5 20350 777177.5 816618.3 309741 444712.5 495233.8 511375.8 634273.7 664734.7 906264.9 511718.5 495061.7 497703 608438.2 304676.6 526187.8 771521.3 471819.2 973890.3 311049.7 1219911.9 733738.7 733821.7 764094.6 324379.5 557304.8 761825.1 776332.6 610791 764702.2 0 312322.1 599279.3 445609.6 393018.5 738185 542071.5 502283.2 497101.3 554647.7 357754 428199.9 1150330.7 666534.8 474697.3 363581.8 661899 712436.9 824463.5 299547.1 702515.2 535726.4 458669.1 784148.2 645622.6 993359.9 406280.4 836827.4 648928.5 435736.3 582324.9 587020.8 381955.9 523151.3 496319.8 268372.3 330937.1 931651.3 1358450.4 784488.1 511827.4 805834.2 740157.5 318970.1 813217.7 682564.5 469533.4 759999.4 386068.8 871518.9 598830.4 564786.2 568678.9 486695.5 624692.7 610307 470567.7 381289.7 577836.3 449175.9 1374423.6 567876 292682.7 559716.1 484153.4 518892.7 364015.6 899208.9 364493 737362.3 667025.4 758369 1420735.5 807091.8 651867.3 443181.8 528560.7 572967.4 267158 494759.9 444797.3 452315.1 455304.3 452089.3 407763.9 738040.9 794231.3 353394 689911.6 475046.2 718535.2 0 851088.6 633948.6 411028.3 647181.3 658828 351860.9 647737.6 782077.7 802978.2 544562 706564.7 484196 606380.2 500560.9 486103.4 435262.6 498901.8 489350.4 896943.7 507749.5 536642.7 599023.6 804686 359729.3 583564.2 576218.6 1630850.9 558295.5 639489 563979.8 900264.6 312490.8 471159.7 990627.8 593353 587980.2 469605.5 463664.2 422740.7 518548 657711.2 911899.9 309318.9 679270.9 0 797423.3 534491.9 330387.5 710769.7 596030.1 1079920.2 576527.3 322796.6 537159.5 640153.5 687465.8 524652.3 430038.2 426075 490255.9 0 283.1548_137.6 - - - - - 283.1548 137.6 4 283.1766_289.3 13078772.5 10845470.2 14194319.9 13275367.2 12279974.9 10905863.6 1946998.9 13975591.1 9451298.6 18717095.7 17568323.7 13329215 14128900.7 7915958 12996215.8 5014615 13035252 13369129.3 21188841.2 8437510.4 14931586.6 8285631.1 6073940.7 8695853.6 19107925.8 14380807.9 13432207.2 18405472.3 14861163.5 10917947.6 15671078.9 15027006.2 17382622.9 11512003.1 3436705.1 15165194.9 18972896.9 17409236.1 5963641.2 20713547.5 2422354.2 16147645.6 21885599.6 14332028.7 14707472.4 9066668.6 12812535.4 11839943.1 13613982.3 13889006 9611289.8 10549504.8 16692145.2 16876638.5 17772295.6 10551228.3 23451374.9 17541053.8 11957990.6 4211506.9 15673000.5 15940167.6 10310731.4 11603944.6 16759932.9 17810739.9 5115839.1 10702880.3 15135305.3 16170966.8 19850519.6 18377514.8 7737140.9 6354094.1 14402638.4 13718728 6556581.3 5830279.5 20128524.9 19764964 9941763 15960448.7 9649660.8 12781807.3 8289273.5 3910484.5 11473442.4 11036381.5 12540338.7 12607723.3 8259858.2 9329634.8 9133288.6 8669743.9 17449499.2 18117021.2 18948483.3 13331780 12933226.7 11751730.2 10043929.7 13235132.2 12981206.6 6872619.9 16649711.9 12365978.8 20087840.7 15068023.6 17765740.7 12397651.4 14486592.6 21359083 7260034.8 11677476.7 22323575.5 8677180.5 10818092.2 16379247.5 18185530.6 11264083 3951920.5 16328487.7 13991781.9 12925663.9 13184526.4 19847528.5 9090243.9 11509097.4 15132292.4 10952494.8 9395943.8 17408444.6 13719062.4 20151401.6 11694497.1 5744363.9 12928990.3 4193074.3 14533281.7 16717914.9 9812814.7 13877576.3 5296363.8 6352652.1 13378930 17882700.5 17650946.7 17326166.3 10778126.8 9250159.6 17169948.2 16299095.3 9618652.5 14828961.6 10619768.1 10082123.2 12872519.7 11512792.8 9884293.9 13570547 10435107.5 9254889.4 13143350.2 18020362.7 9323771.4 11292926.3 12911882 11986481.1 14431057.2 11557234.1 14314503.3 7057862.6 9775262.1 15448826.3 13290629.3 7768747.9 18506287.5 7475625.7 20607478.5 12887167.1 13937442.4 5210403 9168421.4 22133188.2 21318511.1 14038523.8 16078158 8305873.2 12629265.2 19764864.4 2695693.5 11829391.8 16046860.8 16161786.5 20226761.4 6899872.5 19527607.9 12623159.4 4761892.4 9874706.1 11854617.4 13795853.6 13394322.3 11681312 6161838.5 5380877.8 11526116.2 12300536.8 7406823.9 10708358.6 12347530.6 18937483 10563807.2 10331053.1 15181231.6 11274032 24361373.1 15782013.5 12748123.2 13683225.1 22802506.8 13314844.9 13924294.6 14234157.9 16557850.9 20191000.6 13184896.1 12066334.1 15090772.3 9747945.4 18889225.3 16238103.3 13090011.6 15017834.1 3760551.5 8577899.3 4048957.7 23195062 11375616 14480757.6 5416819.7 15374096.4 8173375.9 12795786.5 13329003.2 9725008.9 8082258.1 283.1766_289.3 C09860 Cernuine M+Na-2H Unique NA 283.1766 289.3 4 283.1897_289.4 5743209.5 0 5207252.2 0 5725853.7 0 4816898.3 10564029 0 0 21424549 10457998 0 0 0 7630710.9 0 10619954.1 0 0 18224362 10584648.2 4589051.4 0 14675550.4 0 0 7627375.4 0 8753185.3 0 5610388.2 14233597.7 0 0 0 0 14173255.6 7230548.3 11173659.9 0 12914310.3 0 5279263.7 0 2785715.4 0 0 0 0 2104173.9 0 0 8514619.5 17732876.2 6021272.7 21887238 9277608.7 11897408.7 14937564.6 734592.6 4534811 0 9044555.2 8373180.4 17213129.7 0 619924.9 0 6087569.4 10078920.4 0 8114796.1 3767902.7 576755.6 0 5273512.9 0 6894631.3 19810670.8 612459 10781642.9 16391831.2 6933657.3 6240270.4 1785384.5 8045891.7 5914818.8 4811408.4 8691912.3 3593244.6 4353984.3 3646013.8 563682.1 0 11748733.9 9834256.8 0 0 476115.8 1071784.5 7790108.2 1094678.2 6739913.5 1387816.3 12875502.5 1328681.2 10975517.5 13349808.9 9788786.7 8107898.3 15930371.3 18957558.5 1100761.9 8789633.2 8368793.8 16090899 8898807.7 1182883.7 11820854.2 4502816 6529326.8 0 0 9616243.2 11279350.2 6250297 4750211.1 11469487 7961411.1 5111095.6 0 8076394.3 22191051.7 2118234 0 5327689.2 0 0 18257399 0 862264.9 0 2776375.2 7554533.6 10451638.3 0 1812526.9 827339.8 1616126.4 1504993.8 0 0 958861.9 6818014.8 6569196.8 0 6961012.2 1025744.3 9284848.9 952418.6 0 5579695 0 6142248.5 980785.2 9601818.7 967394.5 966157.6 12970769.1 0 0 10842084.1 0 0 0 0 0 14286741.7 13920684 14528550.9 7302157.8 0 0 0 14479850.1 0 0 0 20024409.2 0 0 11304095.9 13100364 10437468.4 8579462.7 11054668.7 2021843.9 3389492.1 0 1250368.9 8993298.1 7836360.2 0 10215249.8 18172571.5 8231904 0 6346276.6 1249346.9 5659903.3 16177283.9 6205630.5 9140134.8 7394982.5 4762590.3 15723418 827934.9 942355.2 8645056.8 13595328.2 0 1605065.9 2422058.9 7134687.7 16973064.2 5470667.9 2407347.1 9102412.3 11482242.4 12075995.5 15455347.4 9502259.1 6963085.7 5977586.1 10180601.3 3055780.7 19334772.6 2002958.4 5872459.6 7495273.6 7068386.4 6871895.8 760446.8 181468 339380.6 14402009.2 283.1897_289.4 C16505 (10S)-Juvenile hormone III diol M-H Unique NA 283.1897 289.4 3 283.1914_80.7 620812.6 0 856105.4 717206.8 716474.4 1758003 980170.7 676349.1 1097895 1803073.8 808685.4 856681.2 526697.1 447207.9 662333.2 555450.4 457897.3 1050398.6 1498498.1 1057198.6 1030360.2 941003.8 888218.9 821679.7 990005.9 914246.6 1035176.8 1383969.5 1094566.9 1060543.7 0 890919.8 1247466.7 996999.5 664584.2 897668.7 0 800697.7 1182630.7 540788.4 566137.3 830555.7 974278.3 1039399.3 1234693.1 1782123.2 576062.8 878945.2 494104.1 610716.9 367986.8 715293.9 1188382.6 1416872.5 1082148.4 589098.3 733644.4 794006.5 808073.3 1106743.5 410648.3 1281430 671301.7 1077743.8 686546.4 1210971.1 1824307.5 755803.2 1020820.2 821134.3 757214.8 731303 1558782.4 768277.7 588679.1 1273645.4 457408.8 1844464.3 998168.6 914659.7 1199500.7 1130481.4 816106.8 569241.3 1296448.8 1369015.4 1285951.8 662948.8 1160998.4 430022.2 654500.4 896197.9 530798.3 544095.9 608234.3 842534.5 1144905.9 490068.2 749923.8 613529.4 559181.1 746249.9 760140.2 991892.6 785679.1 631124.8 1079743.3 565722.4 1134015.1 1088914.6 767708.9 1078018.9 902346.7 617517.2 1317562.5 720175 1222851.4 790486.4 675303.3 1474261 737063 1238609.6 852570.4 751940.1 678927.2 844240.3 844999.3 547591.1 608514.3 749860.5 441795.1 981443.5 1251151 1208891.4 447881.2 1160769.3 603344.5 463919.3 1463517.9 1012853.6 923257.3 1127382.6 922078.8 751486.7 1156725.6 1204004.2 2059064.4 1650877.4 1313024.5 526715.2 783280.8 443083.9 940755.3 640512.7 1907926.4 591415 899177 737315.4 833163.6 842010.2 862338.3 1190022.3 632520.1 787077.2 1059650.8 1221343.3 995676.6 591305.4 1964592.1 1025132.1 690761.8 596639.4 833931.4 898455 0 714329.1 857811.2 692631.2 1013233.7 911670.2 2211494.9 802915 761006.1 851400.4 991564.9 596870.2 1218053.1 540970.6 760383.3 917331.9 958241.9 598692.2 1051461.5 1066129.8 1334949.1 781476.8 951147.8 925984.2 722817 662618.9 523036.1 389499 994786.9 1900923.3 1247946.1 841867 866179.6 1013145.1 1007956.8 830415 1246476.9 1197961.8 1541273.9 882833.6 964928.6 817849.3 1693266.6 818580.9 659975.7 1444394.6 1016022.4 937203.2 573901.1 649835.7 1943058.4 1155190.7 669463.6 1012641.9 535541.5 905854.9 899088.1 812865.5 579420.7 497718.4 714614.1 700913.1 824338.9 1024942.3 1166024.7 947865.2 757540.7 882805.1 787672.8 576279.8 538812.6 475785.5 710795 283.1914_80.7 C16505 (10S)-Juvenile hormone III diol M-H Unique NA 283.1914 80.7 3 283.1915_191.8 701682.3 0 306817.4 748908.7 298495.2 1148258.9 488400.8 237692.2 196748.5 1152379.5 216772.2 230399.8 0 342737.6 320598.8 182034.9 0 282147 0 306505.8 430613 412657.4 195279.8 410579.5 403463.8 0 703031.6 571908.8 503726.6 562357.1 0 273012.7 620338.8 281474 386687 506162.6 0 280278.8 269571 257189.9 294710.3 302703.2 712599.4 305545.1 532012.5 295576.7 121027.9 432578.1 221528.5 213613 451019.5 675052.6 762421.9 372313.4 522548.6 597283 373818.2 520861.6 242725.7 229882.2 346629.4 931609.9 525629.3 1145566 181156.6 412956.5 666630.5 125719.3 451198.5 580055.5 287849.5 0 179270.4 246747.9 612163 566944.2 408131.8 215642.4 167642 230632.6 726602.6 341178 194063.8 229355.9 235587.7 206988.1 357217.7 583512.9 174615.3 463350.9 187440.6 102318.9 473428.2 200268.9 0 433918.8 378303 390380.7 473119.5 268482 216074.8 123278.3 496629.1 173568.5 314211.1 180287.9 566354.2 544543.5 373790.6 293640.2 517825.3 594909.1 1140530.1 272500.1 514130.3 675544.2 555291.6 143221.3 404937.9 500240.5 388214.7 834012.2 652627.8 148199.9 356806.7 269554.8 461328.3 568211 342979.4 158396.3 174598.1 953266.5 390635.3 446957.1 438153.2 183530.5 164301.6 382836.2 610297.9 368006.3 462536.4 705716.7 376050.6 561543.7 327668.5 165152.4 137465.7 140061.3 460398 231349.6 178387.2 0 305003.2 491503.9 285865.4 54688.5 641258.7 569713.4 65437.1 624437.4 489510.5 105534.7 343685.6 447349.8 722622.6 605790.6 454597.9 563362.2 503900.6 410161.9 447124 316073.7 129923.4 94946.9 0 466776.8 397847.6 259251.6 730910 371761.4 529150.2 113544.7 966897.7 231535.2 837480.5 254376.4 341507.3 319860.7 0 363617.3 532602.4 282974.6 555705 400715.5 424198.7 280876 267729.3 230020.2 878687.1 799218.5 272793.6 347177.5 458849 261449.4 177486.4 408357.7 379633 369657.4 398267.6 344784.9 152862.5 717728.5 890308.5 241206.2 335921.5 343357.3 1128397 166760 430923.3 612224.9 852602 185838.4 196781.5 227764.1 412385.5 361511.1 664575.8 750566 141321.1 148611.3 612975.6 280380.2 428774.5 299059 422421.2 431084.3 206110.2 242652.5 467261.7 269233.7 392644.8 558116.4 301125.7 171427.2 609309.6 415150.5 190149.8 283.1915_191.8 C16505 (10S)-Juvenile hormone III diol M-H Unique NA 283.1915 191.8 3 283.2276_187.3 964943 0 1688204.6 1535650.7 1901570.5 1863076.3 914597.2 1046212.2 1470103.7 2715843.8 1720556.7 970966.4 956059.2 786997.4 1315559.2 872075.5 0 1753748.6 2288727.6 2126013.1 2828718.8 1316854.2 795954.4 794173.6 1725263.4 0 1741052.4 1838493.5 1930059.5 1136496.2 930884.4 1177361.1 1614875.7 1063056.4 1092779.4 1087838.6 0 1516108.5 1172557 1773426.5 666262.1 1473737.6 2612692.6 1404360.6 1701992.7 1400095.8 1180366.5 1286051.8 1583540.6 956494.1 1085630.7 1012699.2 1962344.4 1833890 1781994.7 1140013.9 1960019.6 2027499.8 1640161.7 1180241 1741310.9 2080025.2 764574.8 2348929.8 1816139.6 2319652.7 903231.8 767634.5 2182878.7 1433070.5 1980830.8 1183161.7 1729198.4 953897.4 1687108.8 1728302.7 556715.1 1557294.9 1207988.7 2430865.6 761049.3 1583132.4 1869935.7 1317048.6 866118.5 672578.9 1632321.2 678222.4 2019813 1348059.5 890312.2 738149.8 1399169 838855.5 0 1382892 1026359 1358142.5 1607307.7 1173346.6 1144977.5 1069731.5 1466597.1 1548851 1902085 779968.9 1629375 1222542.4 1840009.8 2379186.7 1267226.1 1122231.3 1657265.2 1205825 1404038.9 936830.4 2732199.8 1262792.8 1837190.1 1941592.4 494848.7 2110413.1 1658208.6 1564048.6 1164198.9 1893829.7 1234798.1 1268634 787057.2 1412871.5 878985 2989068.6 2051374.8 1869996.7 957359.6 1574233.1 1217756 547066.8 1914257 1432135.1 1212557.8 1569976 1203596.1 706663.3 1751960.6 1711393.5 2025961.5 1835886.1 916372.5 1077674.1 1532491.6 1389023.8 815527 938525.3 2233642 1135514.2 1073109.6 1333041.2 1437775.7 1684158.3 1370159.6 1792413.6 983164.2 1964638.7 1436110.2 2057802.2 2241477.3 1763944.2 3318070.4 1098186.8 1378772.1 705342.6 1065225 1216563.3 1243975.1 596545.9 1615208.3 974135.3 1492681.2 1455011.5 2724007.6 1063493.5 1296967.6 1466329.2 1871336.9 1386828 1400451.9 721662.2 849406.1 1855965.5 1017002.7 1420356.7 1280710.5 1898886.6 1978737.7 1023535.4 2013098.2 1528341 1092548.3 1218230.2 1401625.9 1344791.2 1638005.5 2224379.3 1407902.5 1574016 1828945.2 761089.3 1005663.7 1190618.2 1070801.2 1206326.7 1332121.2 1300993 930729.3 1122111 3451167.4 937294 1294101.3 1878054.8 1917696 1842319.8 1421213 1411653 2079435.6 2261258.4 1598613.8 989214.5 1546660.5 1322397.9 951698.6 1855535.7 1211742.2 1326552.2 833880.7 1446224.4 600148 2296069.9 1663375.9 1712145 521195.3 2175632.7 1279345.8 1373976.5 1332930.3 1197418.2 1130629.5 283.2276_187.3 C13792;C13946;C14996 2-Methoxy-5Z-hexadecenoic acid;2-Methoxy-5Z-hexadecenoate;(5Z)-2-Methoxyhexadecenoic acid;2-Methoxy-6Z-hexadecenoic acid;2-Methoxy-6Z-hexadecenoate;(6Z)-2-Methoxyhexadecenoic acid;12-(23-Dihydroxycyclopentyl)-2-dodecanone M-H;M-H;M-H Multiple NA;NA;InChIKey=LSKONYYRONEBKA-UHFFFAOYSA-N 283.2276 187.3 3;3;3 283.2341_290 5059769 0 3929884.7 0 3289432 4330416.6 2849531.7 2332854.4 3698117.3 5811298.5 9539032.7 3255406.7 0 3424860.1 4057266.1 3505113.5 0 2491794.7 0 1261272.6 1541657.6 0 0 0 0 0 3835645.5 4118955.6 3828587.6 3211945.3 0 0 3090496.6 3914276.9 3045962.1 3610206.5 0 1598856.6 1776200.5 4304612 6172685.1 2581839.5 5736463.3 1988357.9 6766130.6 3036183.5 3311845.8 3256662.5 2314714.3 1987248.7 1289272.4 2632710 5813512.1 4509778.1 2648373.2 2145893.3 3861459.7 6187672.5 0 1116135.8 6027519.4 3472869.1 1749728.8 6434976.1 0 2456522.3 1866602.2 1954184.8 2427134.6 5769650.2 3129837.8 0 2010114.2 2960107.1 4456963.7 5302752.3 971382.6 3759198.6 6677921.3 3802445.5 3390959.3 3845945.5 5650439.2 2006625.7 1753565.3 1258752.8 0 4679471.7 3929319.7 6785656.9 1981561.4 1901077.4 2859588.6 3838529.2 1310091.4 4306095.1 4505601.9 2822135.7 3639687.7 3121056.2 2552127 2354444.9 2722760.1 962750.1 3862834 1854819 6234360.8 3422449.6 3103563.3 2905738.2 2511810.4 3425024.1 8994753.7 3867510.3 4827304.7 0 3810142 3805311.1 0 2294405.5 1658631.6 2897105.8 2420615.7 3368581.2 2585209.5 6735815.9 3211495.4 1927411.7 3022579.5 7681566 1359661.9 3654242 2835910.7 3338613 2748883.4 4344848.7 3280222.5 0 6746245.2 4052428.8 7384349 2634032.1 0 0 3830597 4327530.5 0 4106514.5 0 2718010.2 5173405.8 3569760.5 2432622.4 3491319 3350711.4 0 0 2564202.3 0 4538885.3 3336438 2134643 3138032 0 0 12498930.4 3231282.3 0 2691907.5 3232227.3 3090528.6 1991527.7 2783374.6 6040517.3 0 2810128.7 4660080.8 2303061.1 4487150.3 2772446.9 2863335.2 3119459.5 0 4019660.9 3779469.4 0 3069855.9 0 0 3887174.1 1796224.5 0 3558917.9 3240454.3 3389220.6 1992975.9 3921195.2 4336294.6 2930491.8 2852178.7 2588383.4 0 0 3273981.1 0 1002826.7 0 1529895.2 1884506.9 3593782.7 3090945.3 0 5264576.6 2595653.4 3652305.5 1935153.1 4939518.9 3794943.5 4015983.6 4043419.5 3726688.8 4356821.2 2155169.4 4677481.9 0 5174963 3227748.5 3130797.2 6989385.2 9284295.8 3331534.9 4985116.4 4019302.9 3954044.5 1117295 0 3812627.5 5469399.5 2792161.1 2915999 4779203.6 3366294.8 2568312.4 1638598.4 0 1335483.2 2966590.6 283.2341_290 - - - - - 283.2341 290 4 283.2428_230.6 0 0 409765.4 301341.8 79777 884175.7 0 469063.5 0 1283890.9 974023.7 0 0 0 986400.6 137076.4 0 278648.7 0 1459521 446134.7 0 0 421476.3 0 0 465919.2 0 1184616.1 1051342.1 0 555841.4 0 0 440214.5 2274608.8 0 0 0 1042490.7 0 95417.8 2031924.9 808485.5 704321.9 648288.9 546813.2 65034.1 539612.1 617907.7 519365.1 542494.8 575563.9 533378.6 649492.8 412715.5 0 384153.3 441918.6 0 332693.2 5814067.8 446706.7 464715.1 0 582841.3 448181.5 0 508970.7 455103.9 0 0 392640.8 611955.3 596308.8 594710.6 0 368911.1 468681.2 730205.5 1045221.9 577026 505434.6 438094.2 0 480665.6 0 403233.5 435416.2 422122.1 0 0 0 465820.9 574360.3 0 608892.9 561729.7 500473.3 462109.7 437026.6 615200.8 414062.2 225170.7 0 0 411829.6 377994 0 0 354103.9 0 677131.3 0 1873822.4 0 958175.4 268792 524509.9 4593745 0 479304.4 0 460913.2 958163.1 736193.6 1110495.4 0 198584.8 98377.2 0 280983.3 451816.8 317481.2 0 0 241972.4 0 0 0 445624 293770.5 0 0 431132.2 714323 634949.6 455678.4 214666 323576.1 346771.2 370388.4 397079.1 228947.5 424706.7 0 0 0 0 341708.6 0 0 0 0 737984.3 729923.3 0 454780.9 393722 0 0 564281.2 0 389253.3 465056.2 265250.1 4931421.6 569891.6 543458.5 557670.7 291797 0 0 0 650393.4 0 283379.4 0 0 296988.1 0 285405.1 710962.9 755943.9 0 411988.3 1991423.2 543063.8 383960.7 181125.2 729264.1 302999.8 523587.6 0 0 242494.8 0 0 1577703.5 0 0 0 1198308.6 0 280641.3 0 0 0 785491.6 332846.4 196097.6 2447586.1 0 57168 1606292.2 0 0 0 358374.8 0 0 0 1184691 302163.1 0 0 0 0 0 0 0 0 0 0 0 89359.3 0 283.2428_230.6 C00891;C10785;C14482 Pregnan-21-al;(15:1)-Cardanol;3-(Z)-8-Pentadecenylphenol;3beta-Hydroxypregn-5-ene;5-Pregnen-3beta-ol M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 283.2428 230.6 4;4;4 283.2555_261.2 127909914.1 83781991.7 117503466.2 117354754.4 142923752.5 108210452.8 62441176 87976232.4 149438186.5 327273946.2 186749309.1 123676524 133654038.7 80154721.7 126141921.4 145977632.7 144822373.7 194624654 203400341 238762423.1 370943465.9 155034556.5 59224331.6 135431474.4 183841818.7 137638893.7 129557687.4 163797522.7 177975496.9 196827626 192073602.4 125219086.4 241800187.3 286549429.7 87921183 167090243.1 195543262.4 169863826.5 55048168.2 210801385.6 21722177 176336225.2 266116512.6 188824863.9 256415262.9 81005306 195352469.1 91426632.4 124799461.8 123619310.4 97467952.1 97986129.2 152116230 155137984.2 117944229.6 135839384.6 321931149.8 239480765.8 130834921.9 189137747.2 139727220.5 193608950.3 100540760.8 84927522.1 131869821.1 257637355.2 40568714.3 107824106.2 221356926.9 286877489.2 192795840.7 237242719.7 100159007.4 215741813.4 151977707 143991826.7 44360031.2 110730629.9 235813777 252184616.8 169248227.1 158803013.1 194387424.2 121965458.8 111779988.7 20666865.1 150536650.9 77965699.1 156235826 189452209.2 45801701.8 141937216.9 98203045.1 147113586.6 176261407.1 206310540.3 289753570.9 129341026.8 127713606.6 80099597 90831928 125995060.5 123061734 79364337.2 337473834.7 203857446.9 183547466.7 160161360.4 280625479.3 241761038.1 99269186.4 163778795.7 171754797 141971796.9 325794609.4 85944418.9 207310232.2 164485073.6 207645861.7 189523892.3 37754118.5 211737624.5 166277565.8 126483695.1 221924077.5 244491773.7 131804013.7 119233222.4 184972445.9 150606517.2 71968557.1 272130264.1 185692815.7 205266185.6 122041902.2 125242758.1 136786138.4 64458587.6 182116480.4 232837165.1 87920298.1 158541841.9 45482823.8 43392863.2 134585319.2 186696083 152461027.9 152360125 99809203.6 88414733.7 139109953.8 141693216 82416851.2 74649002.4 172098369.2 66298592.8 195766465.6 138348032.1 122082531.4 206237789.8 123598253.7 72250695.5 154671086.5 281123236.1 187714001.3 213456012.9 209003232.6 197783699 130755264.3 155939562.7 189667390 89507433.4 111049667.4 155682810.9 146982685.7 99312254.7 302050843.8 107329586.1 324339803.8 140435352.8 155825279.1 91964690.4 114790333.3 285931999 252880648.6 125521502.9 147637046.8 129874807.9 104431290.6 184939096.2 9776129.7 107722268.5 204348555.4 269609607 244882522.2 94466428.8 196575792.6 124481717.2 80164847.8 81196368.6 130327700.8 135212590.2 251632897 217181292.7 96220304.7 159975359 196476445.7 116855597.8 79470954.4 154571545.7 139554229.2 179482309.4 186862969.3 79539321.5 180336616.1 139749446.4 328734142.7 209052596 137585912.3 129049647.9 303307378.6 180053645.5 126224786.9 127187064.7 217410028.8 173191579.7 133398999.2 104062431.7 223918263 135622449.7 316005461.7 200511547.6 123415970 171969190.1 27395489.8 179889800.6 11056941.6 222971635 181376352.2 184862897.7 15981415.4 181575662.8 113324383.4 126871429.9 129118671.5 77865304.8 119584959 283.2555_261.2 C00712;C01712;C08363;C08367;C12103 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;omega-Cycloheptylundecanoic acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;NA;InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M;InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N;NA 283.2555 261.2 2;2;2;2;2 283.2642_284.9 1489680231 1181203128 1491410254 1477611645 1325757475 1298014617 825101441.1 1542237056 1643437849 3108199244 2786354661 1503297436 1558529569 972904797.1 1484912591 1503300393 1473386562 1543055483 2248656617 2021778259 2468066687 1524920499 820692010.3 1615381075 2083089755 1619920652 1555788958 2098940038 1741084690 1943816176 1774525973 1769154705 2024630686 1971173053 960252243 1747650030 2070239194 2031411089 1186737382 2356836171 450881292.1 1834354497 2461095536 1668056529 2554863608 1151764346 1508704217 1407892112 1584917836 1618550599 1241041836 1298152266 2036624946 2024058368 2178228066 1334478221 2750732314 2153051071 1492505018 1833722426 1964147318 2408610155 1278723780 2173530419 2029603832 2222834746 745162495.4 1338229496 1887356766 1985405200 2414897852 2167132353 1067772768 1270560180 1829090696 1627533954 868718411.2 1159725114 2405331246 2402965472 1253717371 1915716211 2029341738 1573032556 1077297393 594054198 1431911414 1354558055 1605569012 1579789874 1106838080 1206321594 1191594129 1121801356 1960042462 2164350604 2274587742 1568301623 1592183058 1095250671 1233592054 1618551359 1558081939 1199498324 1999923097 1519919009 2322053281 1828245204 2116883217 2054637863 1747648761 2548055652 2115313870 1435068049 2595163727 1104826368 1881794091 1940401380 2178447092 1986960268 727824918.8 2024847302 1761819880 1604986098 1676875404 2396001693 1210020962 1498548698 1936314687 1439500194 1203048255 2160919162 1786926476 2550574179 1503036702 1597115064 1642420509 539232381 1869183187 1978979712 1229752286 1638562049 800167805.4 755395354.9 1616099990 2045319965 1970856045 1953666921 1271691957 1042218100 1907587623 1871205591 1230629477 1232271252 1273165363 1303033850 1661463260 1466668729 1301357157 1723227993 1333524212 1186231186 1651854140 2232166593 1917948815 1410249197 1588410829 1518406691 1847569215 1547752090 1869771880 1085209820 1310582783 1941692855 1634417106 1512507753 2338906938 1083214298 2515141616 1603744688 1728339543 1152678020 1261478314 2582735886 2533150309 1767168286 2043968765 1351086573 1469908845 2394665082 414976511.7 1591330498 2023058619 2433834098 2500020950 1450058106 2434524093 1488365534 1041085738 1157982389 1540384209 1606086805 2156866122 1849503390 1388473635 1805822519 1591594060 1528784297 1254544956 1129913951 1527919585 2237547032 1779121415 1359718762 1809713530 1347086331 2860133870 1815626342 1474153920 1606245851 2590235152 1526339552 1618580431 1666661253 2006803835 2437150371 1622669495 1482744758 1871886894 1705431946 2292392740 2044425580 1571151405 1834368904 257907908.5 1563517609 587316015.8 2809202009 1451058543 1788545267 652923731.1 1888025220 1488012693 1626255279 1610842981 1176607795 1470650451 283.2642_284.9 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M-H;M-H Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 283.2642 284.9 2;2 283.2943_289.7 0 0 2707907.2 2738574.7 1827450.6 2015596.7 0 3446517.6 0 6262075.8 11236166.7 2650369.3 1756313 2650237.9 2409945.9 2206661.7 2828336.7 0 0 0 0 2543921.5 1829501.1 2935086.8 3550258.8 0 2755104.6 2984311.1 2782297.1 0 0 2047775.6 2667068.2 1868628 0 4575386.3 2826936.9 1716363.4 2192295.5 3925455.7 1630257 2334909.3 3036273.6 2866778.4 4138053.5 2321249 2461336.6 2320610.6 2249576.5 2735490.6 2131754.1 2582611.7 3422344.7 0 1476667.9 1361550.7 3839732.9 3628089.4 568866.6 0 1416849.4 3560465.1 1481691.3 4316034.9 2237749.8 5148468.9 1460201.4 916414.6 1520872.2 4607681.6 3399024.8 0 1855167.6 2430754.1 5909780.3 2574395.6 1951790.1 1435213.3 3905982.2 4357776.2 3423305.8 4209976.2 860035.9 3083098.3 1148737.2 1145078 0 3511824.7 2603743 4315078.1 3004577.1 1902686.1 868388.7 2953954.1 0 5387945.6 6806365.3 4611313.8 3998168.6 1340391.5 1849107.3 1583570.1 598053.5 3210999.3 2256762 1605332.1 825035.5 3640042.2 2409432.7 4133996.4 2352914.3 5830809.6 0 0 2472305.8 1230217 0 4067184.7 2458699.4 3831084.2 0 3650514.1 0 3690032 6016392.6 4892079.6 0 2556388.4 2421514.3 1858205.9 0 4238672.5 0 0 1613070.1 0 4242952.8 0 3511277.7 0 1519800.1 3276719.7 546813.3 0 2975350.4 4109771 1873251.9 2784681.5 3465242.4 0 0 2821677.6 0 1440373.7 0 0 0 2649476.8 1433386.1 2601860.4 1685972.6 2237039.8 4702416.8 3686200.7 2160460.9 0 0 0 3706801.1 2425891.6 2844483.9 0 0 3071636.9 2609059.1 9909138.9 3288204.5 1571374.2 2345194.7 1692456.9 4037643.2 1853423.4 1523051.8 3876216 3796859.4 0 3426162.9 0 1381372.8 3584249.2 1797419.9 0 1609058.3 4626373.4 3409289.6 2587582.5 3876332.4 3327665.5 1312645.2 1276172.5 1885855.1 2915061.8 3567863.2 2316865.2 2646481.2 3492844 1698421.3 2780092.8 2897679 2306273.4 3272379.5 3865047.9 2849504.9 1460521.7 4363425.3 2537655.3 3580877.3 2443374.9 2315034.8 10080098.7 3394995.8 2073002.5 3711281.2 2946685.3 3087036 3605598.3 2713240.2 1793253.8 2355843.3 3881683 5170217 2246851.5 0 2440650.2 0 2664872.7 0 0 1512056.7 3315561.8 0 4450150.1 2316596 0 2918817.5 894603.1 0 283.2943_289.7 - - - - - 283.2943 289.7 4 283.3221_290.3 603408.5 0 0 929719.9 884753.2 0 0 686488.3 0 1196534.4 3007692.3 0 0 0 0 947684 767061.8 0 1423730.8 629007.3 0 826439.4 0 0 0 0 1646770.8 0 783027.7 0 0 1660479.7 1468801.7 991481.8 0 795180.7 0 0 0 791842 0 1084941.7 1141971.8 716234.9 1216587.7 0 592357.5 0 0 868864.5 0 724403 1381802.9 931075.7 1191533 1051465 1376703.8 1156484.3 0 808117.1 794688.6 0 1046015.2 1343433.1 828847.2 1463283.5 0 0 0 804276.4 1563376.6 1132523.7 319133.2 0 1177449.6 971287.3 0 0 0 1158998.4 0 1163892.2 0 0 0 0 0 0 0 2225990.7 0 0 0 449204.9 0 0 1019204.9 809753.4 684916.7 0 0 656694 734976.7 0 0 0 774473.3 0 1067522.8 0 0 707497.8 0 505472.1 740700.2 0 558606.4 0 657990.2 607762.6 0 0 710281.5 0 0 0 0 0 1451083.4 0 0 0 0 839845.2 0 0 0 0 3225482.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693778.6 0 0 0 0 0 0 0 0 2700493.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2706862.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548293.4 0 0 692696.3 743105 493667.6 0 0 0 0 0 0 0 0 0 0 0 0 0 283.3221_290.3 - - - - - 283.3221 290.3 4 283.3505_289.2 12590749.2 9839765.7 12806248.5 12531904.2 11552733.6 10805839.5 6492449.6 12958094.8 13938905.9 25621649 24793222 12648804.3 12304385.3 7666288.5 12276313.2 12288372.7 11464702.8 12812479.3 18696484.3 17144198.6 21335259.3 12612167.9 6094677.9 12673044.2 17623881.2 13487277.2 12814696.7 17562033 14035984.7 16147849.6 14507150.5 14509720.5 16821533.9 16221856.5 7216879.1 14288233.9 17045699.9 16754530.6 9299425.6 20219460.3 2660475.8 14707637.3 21099244.5 13660135.4 21946365.6 8963128.7 12458232.8 11576172 13038559.9 13480304.9 10004482.7 10570682.3 17241845.9 17002737.1 18441919 10761297.2 23464660.6 17428998.3 12026929.7 15071717.1 16459037.7 20288466.8 10444224.1 18166391.7 16922959.1 18484853.5 5235619.2 10670836.5 15657989.9 16491075.6 19640822.2 18263789.7 8166902.5 10328610.5 15646406.7 13664044.2 6790603.6 9228679.9 20371984.3 20474087.6 10178963.9 16261516.7 17323238.2 13193664.8 8663939 4142085.1 11672810.7 11150498.4 13032667 12821214.3 8552941.4 9539853.8 9385061.7 8747746.6 16609557.1 18701673.2 19528303.9 13449289.9 13680572.8 8937650.2 10085463.9 13613845.8 13077998.9 9591736.5 16954531.3 12711428.3 19954337.5 15628740 18290975.6 17564165.3 14819323 22119763 18141474.1 11714856.8 22253614.9 9017532 15660037 15278459.8 18355912.3 16355344.8 5098010.1 16757876.5 14263679.8 13058028.1 13589268.4 19852807.4 9492251.8 11847982.8 15590255.4 11403276.1 9321652.8 17745977.9 14487676.2 21089166.5 11822161.2 11918653.5 13279823.5 4354203.4 14919558.8 17427049.5 10221841.7 14395238 6006353.2 5568430.6 13809217 18514516.5 17645248.2 17445186.6 10879517.9 9929609.4 18024995.7 17337391.8 10784109.4 10256273.1 11749077.4 10918030 13797939.3 12063078.2 10702105.5 14685462 11062372.4 9593577.8 13873460.9 18985301.9 15950154.6 11792643.2 12412196.8 12575690.9 14846723.3 12262852.3 14805064 6987400.9 9918399 15932603.5 12753374.4 12001033 19361847.6 7859376 21232600.1 13534636.1 14180450.8 9216460.6 9786238.7 21922249.1 21670710.5 14283952.3 16723781.2 10833466.5 12250947.2 20399504.8 3092101.5 12634351.9 16690535.3 20811937.2 21033582 10829385.1 20397215 13037384.7 6597228.5 9651544.8 11870692.1 13940874.7 16332465.3 13922307.1 10170759.4 15264895.6 12334824.7 11897083.4 10417138.5 9228342 12252592.1 19460836.3 14939417.3 10239397.6 15332957 11256747.5 25643032.1 15865146.2 12666569.3 13609035.6 22881599.1 13213002.9 13978254.9 14266031.6 17076924 20766405.7 13590566.9 12280748.7 15396701.2 14303150.5 19176782.9 16781461.8 11983108.5 15216057.4 2970349.6 12805501.3 3443975.1 23358049.4 11735924.5 14660470.3 4538697.3 15348682.6 11925306 13839982.1 13584465.4 9395274.5 11748112.1 283.3505_289.2 - - - - - 283.3505 289.2 4 283.9751_40.4 3525193.5 0 0 0 719108.6 470645.1 2997025.9 319071.6 549269.5 1949005.3 464719.9 243748.8 345095.4 484549.4 0 465795.3 989897.8 991920.2 860695.8 1392028 467932 770250.5 844046.4 1073358.8 860570.5 0 0 757817 1011955.2 1600296.2 1016132 1008512.8 812752.5 787447.2 807345 298432.5 1023112.9 662799.2 844258.7 767511 618928.8 353485.2 1355697.6 2107045.7 1613050.3 434612.1 1888658.1 692067.9 0 0 0 0 0 0 358756.3 575707.2 496406.7 471961.4 0 0 517192.9 0 533337.9 0 1242591.6 1044852.6 799612.6 0 431552.7 3843027 0 1679167.6 1103305.3 424610.6 0 0 2089959.7 848279.2 943796 1693070.3 1318330.8 0 479695.5 0 709974.8 466767.7 512708.3 554128.2 1167846 459622 1956784.8 1331660.7 1951478 533411.7 756892 667141.8 569432.1 0 0 0 0 0 0 1307909.1 888416.1 0 497955.6 397703.7 970492.6 2811681.2 528913.4 0 793879.3 902995.3 915754.3 915759.9 400934 544241.5 1133822 1826431.8 596284.4 597177.8 642474.9 0 1001860.2 800433.4 2467252.3 332001.8 0 444183.1 2277532.2 1151493.9 910569.5 1093541.9 2544145 759409.1 437468.3 0 792969.5 1545421 441446.4 1045284.5 216171 612895.9 984167.5 312405.3 0 0 0 0 0 0 0 389166.1 218825.5 2016460.8 438337.9 636511.2 648562.3 1211342.6 671640.6 2183741.7 422744.8 1213216.4 698317.4 549575.6 1070817.8 534315.1 1317029.9 0 0 1721353.3 597545 0 0 1015964.4 393206.9 0 702854.2 546387.8 757621 1503484.2 0 1037529.3 705535.7 382129.4 528874.9 909087.7 420078.5 1421957.8 3501665.4 2001883.5 2737070.5 800245.3 655817.7 470816.2 0 0 0 0 0 0 1069795 0 630905.1 1135771.6 825366.2 1521876.4 0 0 1432780.6 1690513.5 558404.7 507536.3 673682.4 0 0 1255624.1 273746.2 634860.9 0 619010 0 0 3403399.7 125307.9 683395.7 464823.6 0 960377.3 847477.4 800910.6 1166912.3 0 0 1100957.4 279271.5 391037.1 0 868786.8 1029162.4 1155087.9 0 0 0 0 2918466.3 283.9751_40.4 C14228 Parathion-methyl;Methyl parathion;Methylparathion M+Na-2H Unique NA 283.9751 40.4 4 283.9938_40.3 0 1711883.5 465973.1 427184.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593345.5 355810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829087.5 449485.4 603129.5 1232706.7 176705.2 184876.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037677.4 214681.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556866 388714.7 1294033.4 1239347.7 491611.1 266820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539648.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786590.5 154814 2036143.3 387212.3 483525.9 1270593.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889384.8 1395367.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676340.8 113949.5 557645.4 296056.5 240647.7 773612.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820002 319637.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818005.9 540302.3 2095894.7 0 283.9938_40.3 - - - - - 283.9938 40.3 4 284.1069_25.1 0 0 0 0 2986768.3 0 1203124.8 2042800.5 2388735.6 4631447.5 3966391.3 1740500.7 1200066.4 2873103 1798237.5 3030538.1 2709442.1 1680860.3 2661782.4 0 3838653.3 1563069.5 5802135.6 3928190.7 0 0 0 4393135.5 0 2600638.5 3665532.4 2684723.3 0 6643666.8 0 0 864175.6 0 1925430.4 1612153.4 0 1646519.7 3179912.3 2502120.7 8619931.8 2980338 0 0 0 0 0 0 0 0 964244.7 0 2843377.5 3287678.8 2201219.8 4511290.1 0 4497308.8 3122508.8 1946019.6 3064982.4 2789042.8 0 3617122.2 3842690.3 4564658.4 3350342.1 0 3464158.2 2636095.3 0 3260321.2 7221256.3 3564152.7 0 3125946.8 0 4335923.4 0 4602313.6 2503122.9 196182.8 1965165.4 1611390 2548353.8 4671867.7 532116.3 0 0 3831467.9 0 0 2725735.5 0 0 0 0 0 0 3421119.6 3370337.5 4280167.8 2708204 0 2616213.8 6857749.7 2010671.7 1914730.1 5733606.1 0 4987897 2535261.5 0 3097389 1502097 2016945.6 1839701 1076889.6 0 0 2689000.5 2163507.9 0 1925184.3 4763124.2 1572147 1017832.2 2937498 565115.5 0 0 2684732.4 3597476.1 0 0 1247650 2629447.8 2363737.7 7776740.5 0 0 3642162.6 2767309.7 3732825.9 0 0 0 0 7700737.4 1239436.8 4291099 2183590.6 0 1886026.7 0 0 0 0 2631665.1 3630182.8 1305165.8 4848823.3 1972302.8 0 4106926.9 2628604.6 3634142.5 0 1632659 0 0 2442380 4592738.2 1282065.6 4036017.4 577725.7 0 2324815.6 0 3515927.8 3206805 0 3317364.3 0 5198595.7 0 0 1975461.3 756305.8 0 3131970 1786969 0 0 0 0 0 0 1035325.6 6953542.5 3153807.4 2456564.4 4761846.6 3995164.3 2427621 0 0 2350905.2 0 1662057.8 2360356.4 3382274.3 3137065.6 4636134.9 1004453.3 3310433.3 3497352.1 2291192.3 581959.7 0 0 2347518.5 6924541.3 2834215 2910989.7 3204495.1 4237566.3 0 0 0 0 1080800.7 0 2994564.3 0 0 599105.3 1252658.4 3605064.3 0 0 0 0 284.1069_25.1 C10169;C14571;C15032;C18717 Ruspolinone;Dimepiperate;S-1-Methyl-1-phenylethyl piperidine 1-carbothioate;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone;Difenzoquat M+Cl;M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA;NA 284.1069 25.1 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3459765.6 2284896.8 4655847.1 4048324.7 5804734 6084674.8 2211304.8 5531198 4148834.4 8711740 5735068.8 3595519.2 3527392.7 8750173.9 6178739.8 3953900.2 4353985.5 7147208.4 5085052.8 3827335 2726758.3 6597223.8 3869928.8 9521200.9 5229082.9 3250486.5 6045148 0 5529336.3 181407.8 6525557.1 5295717.3 4722721.5 166049.2 5660170.1 2980434.3 3722968.1 3461266 2508124.9 3371535.3 284.2587_262 - - - - - 284.2587 262 4 284.2675_285.3 287795608 221233493.6 289401614.6 283882091.3 257444551.9 244547947.1 157440982.3 296476784.5 315281660.8 606644063.3 531652154.3 289672445.5 299414076.7 185708794.4 286070100.4 289503819.8 278215861.1 296405536.7 440631865.4 394007015.2 480938240.4 293204322.7 154405949.9 310204045.6 407292914.7 311129221.8 300707489.1 407338904.8 336077732.1 376617261.5 345537575 343134505.4 392649303 381123506.7 182938158.1 334749880.3 398446226.1 393350069.2 223398394.1 453592238.5 81487417.9 350837453.8 469020363.2 310636411.2 494151577.9 218195565.4 279340102.8 271171856.5 306029731.6 313136461.4 233796221.1 249605403.5 393854101.1 391155559.6 423932308.5 257481306.6 536389072.3 418977919.9 288363389.8 356222822.2 383381982.6 467150486.9 253823402.4 419837698 387851089 434417012.7 143328244.7 260037257.5 366314062 385830916 468152929.6 421268921.4 204665779.8 239926345.7 355631959.1 305978899.7 162568360.6 223791403.5 464801383.2 465048855.9 242690794.5 359814812.5 393732858 287581633.4 204586270.1 115527900 274135924.9 254290639.9 306646907.4 302117562 210447218.5 229432083.1 227500702.4 208938482.8 376483494.6 415219965.3 440275850.8 298890003.1 298748861 202071747.5 226898757.1 304435236.2 294709737.6 230527598.2 383578472.8 298260726.3 450041336 353985095.9 400196600.7 395133762.5 337974990.4 497832982.7 411326006.1 276954713.4 505050982 214093408.1 369136116.8 376869835.2 420664498.9 386687912.5 129623250 395221445.5 342190771.8 310061126.7 324449182.2 460677873.5 232415602.2 278538761.9 375481120.5 268497430.6 230336060.3 412803600.9 345828899.3 492081249.7 289991390 305816670.7 316981363.3 106376444.6 362629740.8 369631316.4 236184633.9 293845311.7 144071269.9 144150545.6 312916704.7 393537593.3 385668221.2 374180815.1 237640728.2 194228937.1 344939819.2 363890750.6 245448600.2 234244928.1 263191936.5 250510327 318077224.6 284153954.4 196705590.9 331024985.2 254846816.2 223920829 315738276.4 428180816 367127098 271311961.7 304492259.2 309764481 352975878.7 276009207.8 363660855.9 205412686.1 250297520.3 376152572.8 308888503.6 297335889.2 456649342.3 211556664 473525300.3 311095672.6 315266782.4 221977639.4 240396292.9 506016742.7 487627065.2 343319216.8 395169692.2 261156149.5 285286716.2 467758091.4 90200507.6 306519162.4 400517041.5 474368377.6 487229587.5 266901065.5 479069369.4 294295741.9 200487902.9 217811570.5 306222142.4 306864248.3 427556097 361770284.5 269192625 355419412.7 311280290.8 282176105 239269043.6 211066349.1 281943566.7 436717114.4 349138147.7 266466742.3 344321548.7 258253300.6 537369643.7 352472383.1 287132770.5 314086153.3 511044674.3 293124085.6 307630045.7 311295987.4 391801378.5 479017080.6 302409340.5 279062836.5 365714050.5 317534130.7 452858103.4 385184683 305062934.8 327797519.6 61395354.6 301416429.6 108593163.2 552473037.9 274604699.5 349397513.4 122398738.2 349350774 272453281.8 310437889.9 312968437.7 226450553.8 276496189.9 284.2675_285.3 C01530;C20356 Octadecanoic acid;Stearate;Stearic acid;Isooctadecanoic acid;Isostearic acid M_[-0];M_[-0] Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;NA 284.2675 285.3 2;2 284.3553_289.3 1882229.5 1436833 2061050 1949286.5 1682920.6 1520367.2 908960.7 1919091 2001297.7 4282277.4 3728101.1 1861856 1942426.4 1086883.6 1616801 1759653.8 1722394 1879902.4 2925471.6 2653765.8 3296292 1844596.8 783071.6 2025760.2 2701480.2 2021730.3 1956380.2 2647479.1 2034688.3 2395414 2161450.6 2110909.2 2527938.3 2400401.1 1579368.7 2042622.5 2585297.5 2436450.2 1255544.3 3022227.7 243183.6 2209602.7 3119558.7 2015494.8 3565004 1745708.1 1783049.7 2516451.1 1951839.7 1962661.2 1417312.1 1663944.3 2732840.9 2752166 2881834.1 1609052.9 3652103.7 2765861.9 1832924.9 2359645.2 2569474.4 3138244.5 1530121.8 2789396.8 2570242.3 2882164.1 750371.5 1532151.8 2378364.5 2548435.4 3087860.5 2806907.6 1184205 1535224.7 2408804.8 2135714.2 912950.9 1329666 3198058.3 3109392.2 1508180.2 2412544.9 2497576.7 1937289 1317526.6 569407.7 1669320.3 1644779 1887732.2 1943944.3 1176015.7 1379830.9 1351582.2 1248780.1 2463013 2798685.5 2863183.2 2009105 2057707.6 1306080.4 1430353.2 2092006.1 1987928.1 1273292.9 2556917.7 1792998.9 3151983.7 2398559.7 2858388.8 2701575.3 2159010.7 3511782.4 2822013.8 1631532.3 3607989 1239191.5 2273395.9 2345356.1 2764478.9 2480407.1 475224.3 2569619.6 2047242.4 1874599.7 1964098.9 3069253.4 1805030.5 1547370.6 2687202.1 1507603.8 1193538.9 2620654.2 2097607.9 3206124.9 1537374.3 1584437 1593197.3 0 2150723.5 2505985.8 1240246 2004106.5 606831.4 555586.6 1892684.3 2741026.2 2638646.5 2615916.7 1355430.6 1332101.3 2924331.3 2750157.6 1518653.8 1428213.2 2801844.6 1486878.2 2029718.3 1712294 1545877.7 2040933.7 1508242.6 1402697 1983336.6 2482866 2089719.9 2625986.9 1623486.6 1670371.4 2174361.1 1637761.3 2115395.5 1169521.2 1349987.1 2373919.9 2041115.6 1506202.4 2828405.9 1125950.1 3099221.3 1969430.4 2185428.4 1312377.7 1278514.2 3246844.7 3250961.1 2203552.2 2426268 1378658.2 1758356.6 3023522 982550.4 1802795.7 2545494.7 3058449.4 3100814.9 1540277.7 3074804.8 3258843 1058856.6 1414026.9 2083503.4 2143234.9 2866034.8 1630862.3 1283451.8 2170377.3 1723070 1604352.7 1479720.2 1255528.5 1619669.1 2934209.8 2323199.9 1272693.3 2222821.7 1602050.1 4072891.3 2327073.3 1805611.2 1847158.1 3683600.7 1945398.2 2272975.1 2159815.9 2506207.1 3180432.3 1902199.2 1792966.1 2311814.6 2140045.6 2985771.3 2438358.7 1769066.6 2248789.2 0 1778292.5 606669.5 3655016.2 1667515.3 2080969.3 642316.7 2350090.7 1678111.9 2099643.7 2068113.8 1319732.9 1642176.2 284.3553_289.3 - - - - - 284.3553 289.3 4 284.5441_290.8 831353.8 573842.3 598948 865069.7 859134.7 2183445.8 445046.2 2682054 938408.5 2106656.6 1357929.5 792235.2 2239706 849112.7 1614991.4 759747.7 617961.8 528591.8 1452066.3 1140505.1 1292375.4 688356.9 1144793 924809.9 1217015 786510.3 875132.5 1099316.3 971506 994749.5 872975.5 1047124.7 1116751 1452923.5 1185068.3 1257150.6 1612587.9 1221030.4 850021.8 1914350.2 342794.6 1266215.3 2239044 1288363.1 2162321.5 4061651.8 938491.3 610372.9 811234.1 797140.5 604959.6 719383.1 727960.5 882616.6 773944.3 2966815.2 1117191.5 1002056.5 589875.7 938576.5 1435796.5 1004565 1435038.1 744987.7 967539.4 968628 1637186.4 759595.6 780958.3 850275 1179939.9 796437.3 487645.1 666881.1 848708.4 686525.1 589840.8 593804.8 985408.7 1218229.2 570804 1145237.5 1009980.2 935493.1 2442837.9 3656956.4 824564.7 749347.8 689730.7 693557.9 0 677308.8 967080.1 2008689.4 1673993.7 1918324.1 1070030.4 3427713 1270097.6 2662558 974327.6 160745.7 866563.1 0 1238983.7 580574.8 1613998.7 1380462.5 532914.6 737101.7 1944808.9 506473.8 2757660 1393075.3 299197.5 938348.8 1076811.1 2374239 1894964.7 1096787.2 0 1788623.2 1882643.7 412481.5 2851703.6 644599.6 1070198.8 755023.2 1191987.5 1814856.8 413203.4 1221215.3 820636.6 379689.6 418423.6 0 1709059.2 0 1942409.9 3544258.3 0 1341251 0 0 527532.8 733274 1356323.7 968158.7 0 0 1436535.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2673718.2 0 0 2506219.2 838963 0 2002097.4 388381.8 1103900.1 0 0 468173.8 1923883.9 1537411 1181145.2 0 419787.3 386480.2 0 3031825.5 1534279.4 1320951.8 1337414.2 1470011.9 238375.7 378341.5 0 176016.9 574944.5 107961 897317.4 0 0 1585699.7 2552325.7 1031997.6 0 0 1466890.7 461605.8 0 3207895.2 1295936.3 2099509.8 673027.5 1214925.8 2843620.6 427747.8 513290.3 702262.4 80193.4 1881640.8 1917927.5 1720186.2 669068.1 830443.5 1361788.1 1377585.4 0 683230.3 1052478.9 1767527.5 0 958262.9 0 2542625.7 0 1325932.4 0 2059070.1 534684.2 894250.1 551833.5 0 1607577.5 284.5441_290.8 - - - - - 284.5441 290.8 4 284.7719_29.1 131569.4 81355.7 722452.6 618930.7 0 0 0 202759.3 0 200605.5 0 0 0 0 0 0 0 249229.8 0 157726.5 0 0 0 0 151794.7 0 0 0 0 0 146574.6 0 0 0 0 197337.4 115461 0 210416.2 0 92070.5 90605.9 73425.2 50186.2 105726.1 99905.7 0 167085.3 0 524152.9 342741.6 0 350242.5 296150.6 177867 0 0 0 0 326809.6 0 0 0 0 0 0 71503.2 0 0 0 0 0 0 0 341228.4 417945.6 0 0 0 0 0 0 0 0 0 0 0 0 33329.2 0 0 0 79224.2 0 4951.5 17942.4 15342.4 595985.7 0 532083.5 155712.5 449082.9 506382 0 53749.9 0 0 0 0 0 0 0 0 0 0 102609.4 110783.7 91655.3 0 0 0 0 0 269406.3 0 0 0 0 261919.2 74114.9 0 73744.7 0 78576.2 0 0 89983.4 0 59045.9 49124.3 0 0 0 109120 0 0 416162.5 585093.4 689454.8 93375.3 266853 106207.4 75976.2 0 0 76628.2 0 0 0 0 0 0 0 0 0 0 93165.5 104758.5 0 0 108774.3 0 74898.9 0 0 0 0 0 0 393024.1 0 0 0 0 0 0 0 0 0 110763.1 196421.3 0 0 0 0 0 269493.1 534780.9 716912.8 808707.4 671625.5 435838.4 0 0 74307.3 0 90317.9 0 69215.4 0 94131.4 413275.5 0 0 0 56128.3 79966.2 0 70160 85722.8 0 270426 72337.3 220520.9 0 148514.8 0 0 0 148870.4 0 130265.5 0 107339.7 0 0 0 129172.5 101100.7 160367.1 0 97585.4 0 267538.2 422391.8 423472 0 284.7719_29.1 - - - - - 284.7719 29.1 4 284.7749_26.9 30388387.7 53073837.1 51768477.5 47929125.4 34340291.9 37481460.5 40754346.4 43705019.4 38652779.7 44987603.9 37841730.9 36008173.7 34473780.7 35214045.8 36198738.5 40390676.7 36144815.3 40114091.4 41370099.2 34343295.4 36347334.6 40593959.5 36838686.2 39358130.5 37464532.7 62207153.3 54016181 61577392.6 34165510.9 44803540.1 40407297.6 42812434 46157955 36177536.6 44092857.2 35707738 40898883.8 39266908.5 44245909.3 35971763.3 26882173.2 42024538.6 39814913.6 39616056.3 33110300.9 35897862.8 36586670.2 37436572.8 56537259.3 52023855.6 55664036.9 46143166.9 30446658.4 20623646.1 38188377.3 45592332.6 41896217.2 41860155.4 31206055.2 36612635.4 42808742.8 47762262.2 52198603.7 39751761.2 39923474.5 43015320.9 44999991 45226703.4 33152057.3 38428975.8 45176664.9 53562446.8 43655355.7 39720090.1 25665831.8 33644415.2 37463831.3 41896914.8 41164520.9 39813026.9 41935610.4 39813576.7 39925869.6 39372982.9 38974480.6 41196760.9 41106242.2 38553381 45385466.2 53525866.5 48063374.9 39540141.5 68325800.9 36253563.5 40181784.5 37426934.1 45352983.8 50739313.7 28190505.2 41243135.7 47297970.2 37005668.3 45027045.5 40466737.4 36463894.8 39626803.7 40419971.4 40411905.6 43930307.2 37710607.2 41087680.9 36163432.7 43000421.4 44107416.3 40098270.6 38802325.9 44858310.1 40309615.2 42771485.5 39511769.5 42363906.4 43088692.7 42154294.5 46707781.5 41116307.9 42918483.5 41323876.9 41341914.4 37726359.1 41775051.6 41581789.9 44406563 41827264.5 44360208.1 43176320.6 44386494 39491668.4 17165771.4 39275054.7 37643304.7 42703080.4 38293803.8 39493111 36569743.8 44059384.2 43279698.4 57773789.3 58170693.9 52545936.5 45105051.1 46108765.1 40435340 43119408.7 37905231.1 49741702.4 37889402.3 37577544.9 39485985 47122997.5 33914076.3 38540606.2 36343643.8 38924138.8 41202068.6 43992590.4 51828389.4 36654436.3 38622663.3 39077684.1 33868152.6 35594102.8 37536199.5 36933769.6 59349119 43457887.6 35996730.6 35140245.6 36242088.8 38011344.6 37713947.7 42110718 37816996.1 35979275.1 38900182.9 41729566.9 40350517.9 42462030.4 39272320.6 37470692.6 36502002 36690130.4 36976113.2 35729411.7 37396268.4 39454197.4 36387295.1 71589582.9 72693211 46071489 43729668.7 56172215.3 61865908.1 36326290.4 37487136.4 38657095.7 36826550.5 35370525.9 35578351.2 36728090.8 36278276.6 36796074.8 38536350 41449122.5 38741976.7 37502792.2 36773652.8 39405384.8 36759493.7 35874564.2 42090198.6 39163756.9 38123406.5 48132759 32858912.4 37070747.3 39143839.7 37284247.4 38025269.4 41133742.7 38387746.9 38582482.6 56416584.7 39367899.6 42053008.6 26385672.9 37810674.3 39748761.2 41211327.3 40315957.9 42789778.4 38010889.3 42593091.7 39586422.1 56382835.9 51526736.6 73665738.4 39966400 284.7749_26.9 - - - - - 284.7749 26.9 4 284.846_46.9 4545856.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2277465.7 0 0 0 0 0 2280969.4 2610663 0 0 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1880151.7 2123157 2199038.2 2058120.3 2174796.2 1614965.1 1659205.9 1627545.2 2064498.9 1912130.5 1955561.8 1606848.9 2172137.4 2218048.3 2140337.4 2270290.5 1516193.9 1521832.6 2389306 0 0 2963174.9 1932252 1773628.7 1761269.1 1912738.5 2168434.7 1162693 1814216 2196917.1 1108671.4 2639418.9 1537710.7 0 0 1526042.8 1855658 1370870.5 1824600.4 1504243 1194289.2 1588956.3 0 1704436.2 0 0 0 0 288817.4 143977.8 400002.3 199082 121175.3 274637.6 387875 313155.3 484623 0 388519.4 401854.8 533631.8 24392208.4 1040891.3 838914.4 524625.6 642455.1 201803.3 126952.6 0 0 535731.5 626533.4 0 156289.2 256743.4 381112.5 376344.2 0 238031.7 463874.7 1211 44623.8 0 518460.8 0 424685.3 30119477.2 1431191.6 273718.2 190218.5 645397.5 0 0 0 0 22225867.5 0 0 177975 0 0 83994.5 92888.1 0 0 0 0 0 69236.4 20438.7 0 0 168551.3 0 0 0 0 0 0 0 0 0 0 0 0 79938.1 0 0 19886322 0 0 0 0 0 137990.9 0 0 0 0 0 0 31173309.4 0 0 41251836.6 0 0 515839.8 0 0 413492.3 0 0 399756.8 386422.1 0 471445.6 370696.6 481148.6 0 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0 0 0 512523.5 527727 558876.5 0 0 663616.7 557863.3 596788.2 0 1135630.7 0 0 0 454231.8 492076.7 0 0 613662.6 0 0 0 284.8693_49 - - - - - 284.8693 49 4 284.8807_34.6 0 0 0 0 482727.3 1032940.2 822938.6 768837 870583.4 659880 754629.6 714475.4 691274.7 550774.1 533590.1 447481.4 970784.7 1556916.4 0 893532.5 779143.5 428556.3 634160.8 227545.6 906936.5 0 0 0 1696615.1 1314889.1 595922 825430 179846.9 690101.4 163976.2 383953 0 622293.5 188233.5 0 0 0 396071.9 1408938.7 339153.8 651603.7 401355.1 0 0 0 0 0 0 0 710692 509948.8 883463.8 1276571.6 873829.1 738833.5 1472511.8 851385 724009.9 387143.6 1019632.2 1070223.3 1183324.9 644531.2 1250375.6 959008.4 676289.3 351279.7 0 518644.9 0 0 494123.3 466785.4 1222023.2 1068635 245747.2 1068566 1029900.9 0 422854.7 528381.5 291762.2 549447.3 428447.7 286844.9 0 0 0 0 298975.1 662629.8 112369.4 0 0 0 0 0 303930.9 527356.5 2423053.3 0 1187006.8 696237.7 833471.1 799758.1 750956.5 0 941234.8 892752.2 803862 591084.3 764087.1 549461.3 528226.2 538802.4 732371.1 889262.5 0 0 0 375847.9 421280.8 435797.3 0 584003.7 602798.2 776081.4 1147789.7 0 0 0 485746.6 221961.4 807699.3 507227.2 0 0 1233970.8 636203.1 730332.1 0 0 0 0 0 0 0 0 662869.8 0 0 921519.9 0 0 800053.8 801803.4 0 482097.6 457836.7 0 1186994.8 496200.5 0 779892.7 938602.6 716665.7 0 616640.2 0 0 0 573333.3 936358.6 821894.6 1525962.2 314049.6 693097.4 0 0 0 1036967.9 0 0 605946.5 0 0 0 0 0 301540.5 1240273.4 0 0 0 0 0 0 1640683.9 0 676601 0 504487.8 656219.5 808941.6 876969.8 1330754.8 1250027.1 411229.7 452264 925394.3 591968.9 0 879386.7 404963.5 522472 0 0 0 0 0 0 0 1088236.4 386573.6 0 0 0 761075.8 384812.7 45368.1 702137.3 0 0 0 451966 489520.9 0 0 0 0 0 0 284.8807_34.6 C18104 2378-Tetrachlorodibenzofuran;2378-TCDF;PCDF 83 M-H2O-H Unique NA 284.8807 34.6 4 284.8968_40.5 0 0 0 0 0 468804.3 0 0 0 0 0 0 0 0 0 0 0 0 0 807659.7 1912941.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398171.8 919759.4 0 1046933 758933.2 400975.2 1136105.2 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124889.6 128477.5 266691.9 625565.2 1200114.2 110313.4 2277839.4 168800.2 145967.4 695472.5 175158.2 344327.1 189352.5 185781.3 168752.4 198778.8 177085.1 0 0 134386.9 348908.6 634135.7 182202.1 317550.3 1737523.4 641635.4 202324 351322.6 968842.5 1314713.9 906207.2 1177661.7 0 36114 318974.7 1342300.6 277707.5 284580 1402445.1 252764 401335.5 9123.4 0 21514.7 705319.5 94432.4 246770.9 729418.1 0 222762.3 233919.8 858198.5 1243230 1105209.2 55718.4 712918.2 0 54559.2 3500 133114 336092.1 0 4825.8 603983.1 305501.1 11273.9 0 0 827096.7 0 144622.3 329383.3 24517.1 415967.1 116928.3 858773.4 1075888.9 592580.2 1121092.2 766900.7 1195508.8 55702.4 2051792.8 0 888155.7 426993.9 306725.4 293727.7 264474 100560 1162270.8 78793.5 53455.7 709113.3 59120.7 69603.5 132073.8 202015.7 64077.9 41238.9 0 321986.7 614526.7 19955.5 62493.3 604403.7 541096.8 31596.6 341963.7 77698.4 0 451689.2 236578.7 95147.3 101307.6 113338 816266.8 327558.8 0 916318.8 0 70037.5 0 507204.5 853920.6 186904.7 0 1302050.1 445736.4 154112.1 249918.2 118908.3 121110.3 0 0 162658 0 1468630.3 230011.2 204960.3 189602.6 220100 133365.8 227775.4 396238.2 759432.4 1193160 219435.5 159625.1 247073.1 177106.4 0 162054.8 180118.8 132338.7 190434.1 196847.8 463346.5 237519.8 181592.9 428256 120413.9 0 642247.6 159979.1 0 1664795.3 444444.9 0 954347.1 830151.7 0 478600.3 319611.8 273000.6 132956.4 0 0 1118959.4 1099739.3 0 0 225057.8 0 103939.4 67837.8 5002 54289.5 454647.3 333424.1 252357.6 533012.9 606658.9 85493.8 0 225589.9 190108.6 141869.6 0 0 1428159.8 1543097 845852.4 0 260075.3 0 167168.7 0 0 0 97988.5 12891.7 49496.1 169735.4 0 0 0 54948.8 621595.8 442750.6 0 642751.7 0 0 0 284.9223_23 - - - - - 284.9223 23 4 284.955_24.7 6759263 15795762.5 5370387.3 5939748.8 4924966.2 4845540.8 4311632.9 6139301.1 2754415.9 3322866.4 2417961.6 3057630.2 6041656.1 2113100.8 2101357 3703208.4 3540068.4 6064898.3 3289189.7 5282836.7 2787852.3 2668985.2 3969060.3 2882076.8 2174696.1 5256156.5 5353542.6 2116449.6 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6061954.2 2235399.7 2207966 707585.3 3685920.6 3921589.7 7126288.1 3211008.3 2449821.6 2516395.6 2972491.4 5899527.8 3733458.7 3927759.2 14624955.7 7111411 284.955_24.7 - - - - - 284.955 24.7 4 284.9742_37.2 0 0 0 0 2219604.4 1542039.8 643467.5 0 0 0 0 143015.6 1277761 1157300.8 0 0 0 0 0 0 0 1508118.6 625435.2 895538.5 1281029.4 0 0 0 658140.8 0 2343561.3 939203.9 0 0 1254926.9 1959002.3 627652.4 1876641.8 2029608.7 0 0 289625.1 0 0 1163173.3 977822.7 0 967207.5 0 0 0 0 0 0 1093420.4 2563078 0 0 3271246.3 936528.4 0 2149235.5 0 830356.2 0 0 0 0 1104292.7 1172413.5 755779.7 1382851.1 0 0 0 0 1078672.6 1043610.5 0 0 0 0 0 0 0 0 0 677788.8 1029022 693059.4 829704 0 732830.8 0 0 0 0 0 0 0 0 0 0 2085915.3 0 0 867898.6 919135.8 0 739539 0 0 0 0 0 2484054.2 1280526.7 2042567.1 596301.8 1440677.5 869672.4 0 0 0 669906.2 0 0 0 0 0 0 0 0 0 0 0 629690.3 0 0 1702235.2 1327973.9 1330847.2 0 0 485022.9 0 0 0 0 0 0 0 0 1017575.8 65238.8 0 0 0 0 1188725.5 1217477.3 0 0 509744.4 1866268.4 1735679.3 0 1350318.6 1199261.2 0 1414341.1 1707180.8 1254337.1 0 0 767208.5 0 1702000.8 709398.6 820534 2672877 1181669.6 1656036.4 1000422.4 0 0 0 1958318.2 737869.2 0 809450.5 0 0 0 0 438907.7 0 0 0 0 0 0 0 0 1408596 0 1865481.4 811453.4 387311.2 321598.3 2799690.5 2834817.2 1036164.6 0 1566495.2 586260.8 0 1647375.4 911606.5 1313874.7 0 1775581.9 0 0 0 760719.4 0 1688476.2 779197.6 0 1259311.5 0 1372251.7 627019.7 0 0 2153759.2 849680.1 0 573581.5 797332 0 0 0 0 0 0 284.9742_37.2 - - - - - 284.9742 37.2 4 285.0173_23.6 4410258 1538099.8 4318669.1 4401343.4 6791108.3 4434972.5 8367789.1 7076936.8 4167814.2 3205268.6 8713872.8 9833757 5149139.6 5056842.8 8363724.9 6427076.6 4865628.7 3556512.4 3245007 3624321.2 3898440.4 6450831.5 7784213.9 8086969.3 3750024 4458859.8 4571313.9 7511874.2 4583956.2 4118497.1 4163784 4215506.3 4417764.5 5656124.6 4855377.2 6610549.9 3415029.8 4328941.7 8483684.4 3314277.7 3232941.3 3548689.5 2983008.8 5248855.4 5312129.1 7495434.5 3600477.6 3374475.4 4090800.3 4475162.8 1619874.5 1409426.5 4465446.3 3723071.1 4903258.3 3693591.7 6071453.2 3815365.5 7854459.5 6945454.9 4388943.9 7343206.2 6432849.9 8314129.2 8293967.8 4007792.8 4115095.8 9677356.4 4344899.7 3579583.6 3679579 3543372.1 3963594.6 3889780.4 4083936.3 4013071.1 5349171.4 7757052.5 4177017.4 4119577.9 4592232.8 9295316.2 3489050.6 7375643.7 8140786.9 5545998.6 3597756 6343563 3236353.7 5397635.3 8388654 3678730.1 3712997.2 5018812.2 3451558.5 7210450.6 3432972.2 3589706.2 3598844.8 2643019.1 3754035.2 3678799.8 3959099.4 7470461.2 3901744.9 7701759.2 4591519.8 2867843.4 3818468.5 3798759.7 7034356.8 7850896.6 4139225.5 5676648.3 3751063.6 4141172 4158969.8 8130957.9 5371946.8 3301571.5 6772260.6 3958680.5 3377514.7 3808962.5 3386480.5 3442156.3 3658777.4 5959846.3 8785031.6 6796295.2 6826606 3282059.1 3336743.3 3797715.4 3268910 8051410.4 8396494.3 2299169.2 5965021.1 6313032.4 7533682.8 3157572.1 7277733.3 5533533.1 3904141.5 9046402 5491976.8 4854268.6 1545058.9 2453367.7 4309305.2 2444967.3 7053091.9 6544522.4 6463115.2 5755617.5 3624285.8 8789192 3596024.5 4053010.8 3557192 3938467.6 5333652.1 3775829.8 4127763.3 4490962.9 3332328.4 3819381.4 7064865.3 9588229.7 6605451.2 5671909 6560011.8 4905289 3495085.6 6040061.7 3664010.9 8317557.8 4004085.5 4555974.4 4271676.3 3708656.9 5594409.4 3889460.2 6056228.8 3539348.5 10191027.9 4202189.4 9076395 3381339.9 4166321.4 7112554.1 3153559.7 3345945.7 4715077.8 7617309.8 4459300.4 4602570.2 2013653.9 1489768 3997756.2 3999603.3 4495732.4 8836110.2 7847454.1 6816181 8916656.8 7735384 8926114.7 4074875.7 4333788.1 5589567 3928304 6638469.2 4194825.1 7810133.7 4342795 6149264.8 3697707.3 4552360 3443055.3 4502401.3 4190620.7 4036887.5 4343616.2 4858834.5 6941875.3 8410240.7 7958974.4 4871947.2 4040246.7 2916469.4 4638766.7 4786921 0 3147060.8 3856761.9 8430060.3 4003394.4 3687137 6543235.9 3905682.7 5212604.7 3773277 3326693.5 1351443 3270010.1 285.0173_23.6 C07734;C09008 2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-24-dienoate;Frutinone A M+Cl;M+Na-2H Multiple NA;NA 285.0173 23.6 4;4 285.0228_145.1 648679.2 459655.9 431163.1 267578 294696 584552.8 420134.9 273055.2 539535.5 582766.1 159617.8 100225.7 347505.1 334889 439245.7 503178.2 395094.4 468759.9 547986.2 627764.3 199767.9 650585.6 381245.5 488304.6 464758.7 312402.6 356831.6 310494.5 376498.5 0 134414.7 364342 491966.6 420985.6 306016.2 343699.6 502001.9 409462.4 462063.2 491772.2 429518.6 560993.7 494091.2 397818.3 390451.4 349110.6 396966 314671.5 371498 232908.5 304996.6 291205.2 153452 265746.5 385172.3 506533.6 300341.9 585345.4 342542.1 273138 277722 382029.5 425296 294095.4 467106 559929.7 264360.6 428717.4 324595 461877.2 492064.4 487040.8 493083.8 539354.5 309305.6 280153 457842 499350.8 630105 505957.1 477005.9 356645.1 537845.4 401922.6 444158.9 446290.7 458528.1 506898.9 337294.4 274992.8 551241.4 379750 544242.5 211291.7 214864.4 728828.4 398716.4 120529.1 259339.3 354013 405677.2 221383.8 170497.4 553345.9 416097.6 381662.8 620026.9 388162.4 458857.2 464248.1 318879.2 379402.3 557811.2 486394.9 644963.4 289369.7 396166.5 351142.1 637051.7 179199.3 0 414475.2 400191.7 182359.6 603759.9 244327.4 460703.5 583041.1 372018.5 503725.9 394415.7 502876.3 354319.1 316188.5 475727.4 295912.7 419509.8 486015.3 400081.4 618170.1 439904.2 431421.5 477019.2 113555.1 344544.5 386384.6 181835.8 349530.6 423193.5 168306.8 352077.8 275493.2 378068.8 532730.8 474420.9 126153.4 473919.8 454381 224299.5 407036.9 538961.6 418000.1 523794.9 463465.7 312702.1 449194.3 437949.5 389140.5 310135.9 428562.5 461668.9 659804.6 501457.7 258258.8 258661.2 347704.3 322791.2 461234.5 491902.8 256952.3 336020.3 526987.8 266693 416668.5 339752.7 582793.8 408243.8 418120.3 555617.4 659457.6 527461.1 220674 554217.6 476321.8 471894 681248.5 271677 207296.7 215773.7 434842.3 403760.8 184295.2 531586.3 683767.3 196670.2 467183.1 241124.9 417218.6 332316.9 253328.6 175145.9 471913.7 452699.2 446645.7 460730.6 374986 150626.3 592544.8 495774.7 301760.1 396657.2 533651.1 238935.4 437770.7 433905 522593.5 338681.3 530158.6 192197 514444.3 387171.2 582018.9 554249 618653 368912.6 458243.1 559740.5 276973.8 390900 445114.8 246516.3 402901.6 575156.2 268337.5 315654.7 410651.7 556642.6 285.0228_145.1 C07658;C19000;C20669 Sulfadiazine;IPSP;2-Amino-5-chlorophenol M+Cl;M-H2O-H;2M-H Multiple InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N;NA;NA 285.0228 145.1 4;4;4 285.065_283.9 33418080 47603166.2 21041388.1 32018203.5 35058864.1 19193566 46117550.8 34457278.6 33932474.4 27453548.9 26135151.3 43381819.4 25436559.6 44284493 39594259.5 35732417.3 43907495.8 42773375.2 45557202.3 33784236.1 20754956.9 44819551.7 44922609.2 32279160.9 32937096.5 29068255.9 32711938.6 14488870.3 23833191.6 23331171.5 35732444.6 43749413.7 25738335.7 26512001.5 22556487 28634261.1 15110873.1 43437307.7 36268839.8 30719264.1 22845017.8 34149066 32160932.2 45686422.2 26182186 24885325.4 11715157.5 44457606.6 21180385.1 43442746.3 20978995.8 44852686 34103934.9 25149149.1 45295335.6 37968308.7 24661761.4 25271138.4 37152318.7 18800626.6 42825662.7 31952602.4 34044081.6 34292581.9 26981329.4 34414934.9 19901027 14326092.2 39964737 16427091.8 46557069.7 25150847.7 24168270.8 38369930.4 41926833.8 43725465.7 37419876.1 17537688.2 29661457.3 29966035.4 16089566.4 17069905.9 24975590.4 47071096.2 25489325.2 35241826.6 38716518.3 46221626.7 22963167 46943129.6 28071516.9 35203165.1 34397473.9 34440532.4 46341120 33357518.3 22900286.9 21563611.3 42081506 32548269 41876198.8 32122612.7 41324185.8 35864517.5 21933702 27349009.9 20801479.7 30666102.1 21461156.3 22059028.4 21674900 30516014.1 29105752.3 21517017.8 16786586 47220348.9 25585359.3 27525494.4 4273681.2 17600556.9 34566168.2 22445134.2 38678897.6 26758546.1 36287362.7 34365999.2 38164105.5 34859728.6 33356915.5 45683969 38104747.1 26466850.1 38438474.3 36955997.1 35011792.1 26302709.6 34551984.9 29254485.8 21226797.3 29475652.3 25252596.5 39070120.6 46357114.7 46594356.9 44536621.8 38841474.9 44556928.1 45231721 33114586.1 47957707.3 44698427.6 43950835.1 26266025.1 21812802.8 27812534.2 37718955.1 35465531 23611072.2 26505190.8 23929224.7 34012603.8 39386559.3 24290970.4 23519887.1 34192521.2 26519559.4 14414007.4 6292442.6 30834473.6 46074483.6 34759263.8 46915078.1 45412626.2 26103416.8 31629315.5 37961508.6 27026033.2 30646779.8 18602580 46526314.5 30529914.8 27007154.7 36205383 31724466.4 33618064.9 35325060.9 23011383.2 23286541 45121713.3 24350396.5 36448645.5 45804845.8 27745645.2 36280422.1 23332339.9 23503352.1 43080774.8 45468630.2 36454750.6 40919836.7 38697637.7 27635062.3 25700550.6 31449538.9 42986264.4 36981234 27587696.1 31455653.5 44112997.3 44358154.3 19185039.2 41062651.6 41495328.1 33713055.3 36003600.8 43318518.5 30109447.8 18011821.7 30602171.1 42378937.7 25423000.8 33937129 15854956 19434726.7 36412097.1 25104528 4295686.7 37509820.1 30659994.5 26458560 17434993.2 33785058.2 14731701.9 30558290.8 42053118.2 30502971.8 22903683.5 42055355.2 37510245.1 46250167.3 22621191.8 38322208.4 38974163.7 30794653.5 44734331.9 45184593.7 32917022 285.065_283.9 C09231;C20280;C20281 Perlolyrine;1-Phenylazo-26-dihydroxynaphthalene;6-OH-Sudan I;1-(4-Hydroxyphenylazo)-2-naphthol;4-OH-Sudan I M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=KFUCYPGCMLPUMT-UHFFFAOYSA-N;NA;NA 285.065 283.9 4;4;4 285.0651_216.3 9758108 12880122.5 17502045.2 13928278.7 11065929.1 35779545.4 16052048.3 17252171 18352793.3 18551862.5 22587690 11133844.4 19298199.2 10177825.6 11368931.4 16716597.1 23455447.3 15571831.3 11601732.9 11218071.3 24957760.5 9565179.1 9735683.1 18043029 20843366.5 10437956.9 10551922.8 28350347.4 23830482.3 25841325.1 10800580 17818969.6 19309013.5 17626639.6 16406250.6 13358707.6 16939051.7 10131848.9 10172151.9 22648460.8 16105810.9 20315915 18560301.8 12624770.5 13497765.9 16393712.7 22788686.3 10101844.2 17736839.5 12560810 18045724.5 12421263.6 14476772.9 24215481.5 16423018.1 13608768.3 12384915.3 14959749.5 18098498 13656758.5 10932676.7 12159604 11522136.9 15703857.4 19933807.5 22441891 19909314.4 23474565.3 15238812.3 16253780.9 23178879.1 10546351.4 18700697.9 10715354.9 10881186.8 11100106.7 10904235.9 26372503.8 28699955.6 10523227.4 20844276.4 33303467.1 28626953 11377008.7 14288830.6 15748381.2 21513499.4 10427100.5 17542429.2 13709694 14185727.4 15383499.3 17677027.2 15417314.6 10316164.6 10191477.1 25982553 16343782.9 10644955.4 14559242.8 9567955.9 15749001.3 9384211 18671208.4 8980781 17449082.1 26213452 10866868.5 24610143.2 15569968.1 17389526.6 16331698.1 20648479.9 12398990.3 14858040 9608266 23254043.6 28562376.7 21292518.4 16154954.4 9040160.7 22450049.4 18637567.8 25121542.7 18814947.7 16309626.7 9417834.3 14277537.3 15007219.6 10705948.9 13460905.2 13561636.7 15046537.3 21652477.5 26515948.4 28649464.5 21268022.8 9329267.8 23214321.8 17569702.5 18759280.4 19723337.6 15011075.4 10731712.2 11177938.5 16575822 10620601.3 15695657.1 12910807.6 11083488.3 15883209.4 12039381.8 26629264.9 20209153.3 15232635.6 17934192.8 19460660.4 19722091.4 21972294.8 38415291.8 13919802.5 18930688.3 16372559.8 16548065.4 16951360.4 19651115.2 16441898.2 14717358.2 14840097.1 10656021.2 18828403.6 17508572.3 12812358.8 10558203.7 17902527.6 12054559.5 8610396.5 11224965.3 13213002.6 19184000.2 19693713.3 28192863.4 9535493.8 10957205.3 16038586.5 23528777.6 25697126.9 18628557.7 15858764.4 15803213.8 6643373 11545872.2 24190658.2 13424811.6 14117813.4 15766411.3 10807996.3 11697066.7 16925033.2 14740677.2 9906009.5 11674708.1 16326532 11783443.1 20025029.9 13947352.5 17394513.4 13270847.3 13975702 5589781 18858331.9 14512769.3 17232320.3 13989651.4 14776831.6 15215709.3 9729455.1 35294854.1 21459700.9 11947745.3 16362928.6 26538163.7 21399250.6 17918547.9 23565198.6 11283258.3 19604907.1 11017024 11827623.4 25509245.2 25186556.1 17888941 26293169.4 23088466.1 14147239.4 18451308.3 24573111.2 14410467.7 13161345.1 11014176.4 19859738.8 12233106.4 21383901.7 11228623.6 10199106.4 12461416.3 14990354.3 285.0651_216.3 C09231;C20280;C20281 Perlolyrine;1-Phenylazo-26-dihydroxynaphthalene;6-OH-Sudan I;1-(4-Hydroxyphenylazo)-2-naphthol;4-OH-Sudan I M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=KFUCYPGCMLPUMT-UHFFFAOYSA-N;NA;NA 285.0651 216.3 4;4;4 285.1253_65.9 0 0 3139662.2 3186396.3 0 183225.2 0 0 48994.9 0 0 0 0 0 150759.1 0 0 0 0 0 0 0 0 0 0 3518984.6 3392297.8 0 0 0 0 96553.3 0 0 73318.2 0 0 0 245069.3 208822.3 0 27765.8 156977.5 0 0 150313.8 0 0 3067545.3 3072325.5 0 0 3530243.7 3309159.2 0 0 0 74047.9 222210.9 0 0 0 216637 423785.3 0 184977.4 22320.4 0 0 0 0 0 0 294654.3 3500812.3 3483608.8 121566.2 0 0 0 0 0 824620 0 16546.7 0 0 0 0 0 0 0 0 271860.6 0 0 0 3215520.7 3271751.3 0 0 3983821.1 3651979 0 0 0 280815.6 156003.2 0 1732002.5 429144.9 0 343426.1 0 0 192681.8 0 0 0 0 273813.3 802106.7 0 3933199.2 376782.9 0 0 0 0 176777.5 0 302626.3 495567.4 1207138 331163.5 1308594.1 257078.8 0 0 0 0 220227.9 273292.4 238997 724613.2 0 4210145 4305987.9 0 0 3166995.2 2994189 0 154664.9 0 0 0 0 588034.7 0 221136.5 0 0 0 212050.8 177965.9 0 0 0 0 0 0 130225.3 3157310.6 3142173.6 164987.9 377627.5 0 568315.8 0 0 160728 0 351378.7 0 0 0 0 165006.3 0 0 0 0 525217.9 0 317379 4361641.3 4249025.2 0 0 3358134.3 3508768 46276.5 393646.1 42759.7 7412.6 0 0 85087.8 0 0 2627263.6 126530.6 105436.7 0 0 0 40624.8 383689.6 13398 1061523.8 0 3244612.8 3233919.9 0 0 0 0 0 25535.9 87802.6 549381.9 0 0 0 0 0 0 0 0 0 1405.6 0 3498372 3345047.4 0 3008202.3 285.1253_65.9 C10610;C11697;C11819;C19015;C19076 Pilosine;Levcromakalim;(-)-Cromakalim;Cromakalim;Schradan;Octamethyl pyrophosphortetramide;Difenoxuron M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 285.1253 65.9 3;3;3;3;3 285.1706_93.1 215323.2 272003 149939.4 213667.6 77654.1 286772.9 73470.6 140719.6 151324.7 298212.9 0 60806.8 0 0 48273.7 0 0 260774.9 270080.4 168910.8 189909.7 242400.5 59444.7 254498.6 0 236664.9 169496.4 216222.4 336275.1 319156.4 154540.3 24729 73961.4 91193.5 136851.7 87768.2 143941.6 62113.6 153156.9 0 310360.9 137519.5 334827.9 80067.7 157495.4 121317.8 47256.6 154645.1 0 94218 0 0 0 239508.3 266750.9 58131.7 159828.6 56558.3 0 0 102026.5 378647 96453.3 229482 0 109329.7 118779.5 283244.1 235220.4 101919.2 134129 130345.9 86015.4 104900 0 99933.7 250463 81407.9 107395.3 203580.6 164342.7 15319.7 205592 317417.1 362931.8 309404.8 63350 0 108046.7 0 234154.9 180901.3 0 0 259582.3 176726.7 196693.5 0 36723.2 175453.5 0 0 72088.8 115530.5 103244.2 193552.3 109173.5 197989.8 141306 89334.7 174427.3 0 170858.2 0 149112.5 83981.2 290899.4 188045.3 184298.7 173445.1 483065.6 142583.5 297764.5 243335 202526 103701.5 133196.4 0 50031 166030 0 140696 106804.2 221138.9 0 196230.6 85255.9 116875.9 282484 70039.7 83137 134877.4 431820.6 230467.9 102313.7 84492 233386.6 218917.2 94979.5 0 182207.1 0 338002.4 0 212277 241920.3 245763.7 0 0 56479.5 53366.2 90040.4 271077.3 92171.7 72634.8 0 100209.6 294182.2 274353.9 164051.3 0 65177.1 0 0 141581 399550.1 67116.8 217364.6 246288.4 56413.8 260570.9 180751 127326.5 100472.9 0 144428.6 97018 0 0 0 177836.6 86548.7 108830 95249.1 84676.5 276263.6 0 229677.5 290818.7 0 208957.4 189779.6 159985.3 156365.5 207683.3 41618.1 116097 0 32113.6 0 0 48609.1 72619.2 155781.6 0 151185.5 369155.4 122727.7 221467.7 61018.2 0 207839 253966.8 264901.9 212054.5 85393.5 174457.5 0 201128.5 0 87335.5 312259.5 0 118206.5 215662.6 121230.1 408275.2 218698.5 123500.4 60520.6 0 85559.2 160372.2 0 326052.9 0 0 285.1706_93.1 C13709 CPX;8-Cyclopentyl-13-dipropylxanthine M-H2O-H Unique NA 285.1706 93.1 4 285.1856_209.4 0 0 0 0 0 0 0 0 0 0 1826736.6 0 0 0 0 0 0 0 0 0 0 366684.9 0 1652284.7 0 0 0 1083865.6 0 0 0 0 0 875488.7 0 1127566.1 0 264340.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760372.7 0 0 1398874.3 0 0 1046471.5 0 0 2212474.6 294913.1 496257.9 0 920219.1 0 0 0 0 540946.7 0 0 0 1098823.4 0 0 0 0 0 0 0 0 0 1615730.8 0 1219482.2 349325.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738774.2 0 0 0 0 349618.4 0 1319926.2 0 0 0 0 0 0 0 0 0 995375.6 0 0 787432 0 0 0 0 2243482.5 700593.8 0 0 0 0 0 0 369703.9 0 0 0 0 0 0 0 0 0 1452149.3 0 0 0 0 0 0 0 0 405177.5 0 722571 0 0 0 0 0 0 743866 0 0 0 0 0 779946.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815689.5 286320.7 0 0 2126210.2 0 852705.9 0 0 0 0 0 1152457.4 0 810880.2 0 0 0 0 0 0 0 0 950317.2 0 0 0 0 0 0 306290 0 0 0 0 0 0 0 0 0 0 0 0 0 285.1856_209.4 C00280;C14483;C14502;C15293;C15315;C20217;C20252 Androstenedione;Androst-4-ene-317-dione;4-Androstene-317-dione;17alpha-Methylestradiol;Boldenone;17beta-Boldenone;17beta-Hydroxyandrosta-49(11)-dien-3-one;9(11)-Dehydrotestosterone;1-Methylestra-135(10)-triene-317beta-diol;1-Methylestradiol;Cannabidivarin;CBDV;5-Androstene-317-dione M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N;NA;NA;NA;NA;NA;NA 285.1856 209.4 3;3;3;3;3;3;3 285.2071_201.7 3020085.7 3920281.2 2792277.6 2977657.5 3631978.5 3156775.5 1278491.4 1828842.8 3289592.6 7950354.4 5188429.7 2778855.1 3332771 2893755.9 3948328.8 2053500.8 2244798.2 4283938.5 5191553.4 6888456.2 13769333.3 4011548.9 1729500.7 2741315.8 4580996.6 2958041 3613202.4 3570446.4 3745357.6 5182801.7 3623492.8 2637674.9 6355578.5 4631730.6 1576774 4059556.4 3875356.6 4720405.4 1667133.4 2724687.9 597529.3 1987905.7 7114854 3255946.4 3884089.1 1798613.1 3772597.8 2584776 2054176.8 2617596.7 2717693.4 1682273.3 4079639 2698956.6 2568835 2367282.2 5946748.1 4108720.1 2677794.2 3829408.5 7587654.2 6272125.1 1489651.3 5142218.7 5710420.6 5019557.1 1969265.5 1858652.4 5068010.1 5163448.9 6391980.5 6502689.3 1271591.8 4917463.4 2734671.2 2352798.5 1823588.3 2496706.3 2187422.9 7204371.3 3317152.3 5048626.4 6057354.1 3304980.9 2619841.6 1223356.5 2392382.8 1372840.1 3043341.5 2723434.9 1651858.8 1604011.2 3447338.6 1576617.8 4047914.2 2690637.3 11167068.2 2553884.1 2469987.4 2082455.4 1724226.5 2490998.4 2390358.6 1230802.4 7710474.9 1258299 3984260 3762838.9 7156907.6 6679474.5 2698368.7 3131427.3 3818182.7 2079752.9 7246865.4 2069542.4 7477246.8 2676043.7 7078643.2 3725169 1163368.7 4405992.8 4275093.3 3660148.8 6410566.8 5922142.8 3118963.8 3028620.4 3033569.1 2167051.5 2315174.8 8449720.8 5494988.6 3988449.7 2773699.6 3445365.6 3119993.1 1941927.8 4144132.7 4777212.5 1918152.6 5615073.4 547831 755099.5 4221074.9 3904163.1 2667678.2 1806852.8 1198022.8 1974932.6 2265015.7 2555459.1 1992627.4 183470.7 4948103.8 3591925.2 3442764.3 3160989.6 2686874.5 7498074.5 1592246.3 3572923.4 2931413.2 7392949.8 3521485.3 4427710 5782176.5 6205531 4319074.7 3429240.6 4342430.7 766792.5 616112 3302059 2887180.4 371546 8072388.8 2995908 6529576.1 3460961.6 6493705.3 1740614.8 3441222.9 2904634.7 4598339.3 3955786.1 2298591.1 1591124.4 1294943.6 5325380.4 942380.6 4205103.1 4555935.9 6509187.1 7349284.7 3280587.4 3845367.1 2610730.9 2321571.4 3031110.1 2194771.3 2184163.7 5158542.6 6928500.4 2159186.9 2585715 4018485.2 2317562.9 1190731.2 4190424.8 3884119.8 4896584.2 5916689.1 3774046 2580624.3 1931097.2 9205327.9 2817317 3996621.6 3998191.3 5467479.5 4486326.7 2167964.4 2504196.4 6431972.9 4007781.2 3005910.6 2855362.9 6439818.2 1681518.2 3494406 2201026.2 4349489.2 5068949.1 1706517.5 3848209 0 4096864 5093438.2 5616385 1386140.8 8736471.1 2366602.5 1392203.3 2257094 674644.1 2930217 285.2071_201.7 C14987;C19615 23-Dihydroxycyclopentaneundecanoic acid;Hexadecanedioate M-H;M-H Multiple NA;InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N 285.2071 201.7 3;3 285.2264_155.6 243389.1 223009.3 289226.2 285497.4 434286.3 268113.3 429814.6 301371.7 505375 435569.1 565618.7 347581.8 240778.6 214196.9 721235.7 272920.2 396158.3 515874.5 475762.1 497675.8 367387.6 590847.5 363231 475775.6 317543.1 302312.3 302778.1 386231.5 536185.6 516004 491885.7 272151.6 564519.5 291883.9 431241.7 470359.1 478685.8 351054.3 520755.3 326106.9 283392 376059.8 703870.7 451095 480502.9 375111 287675.5 460847 268972.3 273148.2 237212.4 291237.6 316633 356362.6 374272.6 426457.3 417023.4 325333.8 571941.8 336359.4 451231.9 600421.1 395957 390061.1 468596 740669.8 227564.7 569480.6 583093.9 405741.3 528105.1 742897.7 420518.8 333491.2 291543.4 302510.9 451556.2 414756.9 471298 367234.4 334052.2 364784.5 366553.8 318386.4 371479.1 217938.6 368846.8 329135.1 291627.3 305933.5 457274.5 294650.7 348754.2 247017 340904.5 503918 463690.5 221984.4 258725 262517.4 253898.6 285076.2 263795.6 331495 0 283018.5 719985.6 462442.4 399713 438255.7 511385.2 323286.1 563344.2 319466.8 381042.8 302165.2 357645.2 662017.7 515835.8 349526.1 263863.2 750299.6 623050.6 291710.5 405598 309542.5 449617.5 549329.6 361415.5 370134.1 444590.7 449346.5 444339.7 413374.7 347576.2 387818.7 633366.2 0 429089.1 502821 362477.5 410733.5 277722.8 298445.5 368079.6 316283.9 286942.9 293155.9 231257.9 183203.7 226259.9 241407.3 434642.3 0 596018.6 250888.3 332186.6 551542.7 421860.7 313455.1 389085.8 429868.5 680628.8 454524.6 468945.8 617464.2 393312.2 399251.7 317132.3 390312.8 422095.7 443051.1 344102.9 267565.6 251373.7 340216.8 718719.1 329393.3 408226.2 360263.2 319144.3 351557.9 412249.3 291384.1 431879 460170.3 590985.4 0 323119 261150.3 355784.6 407334 610047.5 484595.1 406680.1 317815.9 363011.1 315585.1 248828.7 261471 289575.6 295205.2 535908.4 330230.5 367398.9 585817.8 347717.7 420708.1 737964.5 418089.2 393079.3 431609.1 539876.4 425770.4 377821.5 331575.4 848684.7 355601.8 313888.5 324334.1 475473.7 397151.7 270896.2 312928.7 267462 406194.7 312457.2 388020.5 288786.4 365669.2 366170.1 436558.5 424333.7 272415.8 0 318083.9 300630.4 492307.6 534148.2 403745.8 354686.8 572551.4 437430.8 247661.5 271287.4 284118.1 334014.3 285.2264_155.6 - - - - - 285.2264 155.6 4 285.2432_199 1363138.3 1351494.3 1505861.5 1503286.8 1731350.5 1972550.1 1244444.6 1488003.8 1555391.5 2319892.1 1917368.7 1245899.9 1509464.6 885337.6 1787615.9 1195574.9 1501200.4 1768819.9 1846698.6 1968639.2 2969654.5 1334249.7 998893.6 979091 1673613.7 1200823.1 1250496.2 2204646.1 1402972.4 1730081.6 1360064.2 1177081.2 2123045.2 500473.3 831347.5 1398575.8 1335047 1453281.5 1511900.7 1278395.9 626977.2 920075.5 2117894.5 1298468.8 1532818.7 1531160.5 1185660.4 1855696.3 916398.4 1213769.3 1243880.3 1321481.1 1953144 1922760.2 1631232.3 1465713.2 1718385.1 1974799.9 2126885 1699178.1 1615542.9 2048602 1239002.8 1921266.1 1441721.9 2007530.5 813145.6 1297032.5 1676783.1 1542862.5 2033602.7 2742949.5 1998666.8 1033421.2 1205769.7 1253267.4 1102288.4 1256115.6 1203031 2232548.5 1022716.9 1733192.7 1565802.1 1152188.8 812373.3 759877.4 1037002.5 727480.1 1721903.4 1386290.2 1085420.2 880920 1464958.9 1267873 1273606.4 1015148.3 1774558.6 1337428.5 1225753.2 1071081.4 1022292 1267329.7 1317678.1 1305966.1 1765123.4 909865.2 1834236 1304094.3 1735667.4 1874701.5 1489447.8 1315506.6 1632850.7 1152316.8 1808973.3 1110051.1 2335163.4 1234287.5 1908560.4 1626265 786559.4 1853404.6 1715312.8 1230856.6 1209677.8 1759653.4 1276616.2 1422676.8 1243071.3 1151860.8 1089005.3 2840028.1 2543088.4 1831508.3 1067180.2 1571297.4 1345989.6 665544.9 1669537.9 1541536.3 1312707 1701666.6 1070079.4 1165136.7 1493326 1568499.2 1828385.1 1854671.8 1428181.6 1146681.4 1321219.3 1166986.6 1008665.6 1138660.9 1796526 1335167.4 1430340.8 869004.8 1573288.7 2038941.2 1288293 1438659.8 1258620.6 1968896 1834003.4 2481337.7 1678421.9 1103977.5 2527243.4 1594070.4 1784716 957664.1 1003212.4 1337407.3 1075551.7 1123734 1617221.8 1315050.1 1564921.2 1187759.5 2885373.2 1799757.7 1103339.4 1383077.2 1962953 1354317.7 1602090.6 761814.7 1103117 1952343.3 1033890.8 1326784.6 1422788.5 2212886.8 1843934.8 1159661.7 1431207.9 1320841.9 981720.5 1115305.1 1277028.7 1287602.1 1726265.2 2195886.4 1329173.5 1452774.1 1975232.4 677358.1 1492595.2 1243460.8 1270103.9 1613515.6 1742709.7 1618889.6 1021310.3 1125680.3 2738926.8 987820.4 1261392.1 1603326.6 1757483.8 1755281 1269056.8 1211756.2 1924871.5 2063811.9 1834469.1 1016956.1 1691543.6 1286392.8 1195937.7 2136658.5 1315089.7 1427076.8 961550.7 1312678.4 936920.8 2122492.7 1555601.6 1884154.3 619327.7 2538908.6 1378750.5 1123309.6 1256701 1171721.6 1222990.9 285.2432_199 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M-H;M-H Multiple NA;NA 285.2432 199 3;3 285.2711_289.2 22821214.4 17791055.1 24204669 23066738.7 20752517.7 19566318.3 12340454.1 23932577.3 25735140.5 49287839.6 44465612 23005787.6 23944379.2 14745189.1 22645434.3 22595389.4 23127935.2 23770583 35199653.4 31440816.6 39218255.8 22953475.8 11867016.1 24813328.8 32273469.2 25463719.4 24304560.2 32630266.3 25929191.8 30289129.8 27361219.4 27332475.6 31835519.8 30461318.3 14040393.4 26773101.1 32208393.5 31411090.3 17350971.9 36904206.9 5685255.8 28322688.6 39161061 25664500.6 39911068.2 17076956.4 23179482.4 21551211 24265815.8 24789364.1 18928699.8 19851485.9 31986917.6 32189811.2 34295461.7 20485586.2 44132835.3 33980713.3 22866194.6 28569678.1 30417898.6 37662187.6 19966304.8 34199880.8 31863118.6 34754103.3 10767238.3 20675443.2 29082970.9 30731613.6 37299092.3 33861752.8 15809425.2 19041361.9 28504098.6 25408584.2 12743438 17223581.5 37781052.2 37873667 18790589.4 30017017.5 31730123.8 24223252.9 16398950.6 8209665.1 21998843.2 20813899.5 24477373.6 23657021.1 16347560.6 17624076.9 17592023.6 16485787.9 30409474.8 33655066.7 34721437.5 24545504.2 24892007.5 16728262.1 18703596.6 25590361.5 24386298.1 17808381.3 31089478.9 23222039.3 36356435.5 28604961.9 32947091.4 31747982.5 26985602.4 40683080.5 33183263.6 21815114.3 41493296 16819784.5 29161416.9 30084943.4 34255995.5 30969493.9 9963305 31516174.5 27679793.9 24831607.5 25761332.6 37387985 17900048.1 22590329.8 29776153.9 21970466.4 18005234.8 33593584 27789392.3 40105241.3 23175976.4 23139406.7 25814736 8339773.3 28580135.3 30519144.4 18202488.7 25546146.9 11204783.7 10353898.1 24465617.6 32367931.5 31076420.2 30567779.8 19414326.9 16616895.8 31081895 29908857.7 18397648.1 18092308.9 20168329.8 19516864 24841478.8 21641021.5 19550020.3 26877044.3 20012976.6 16991316 24399375.4 34437140.9 29433212 21171416.3 23603286.5 23563417.9 27965274 23451224.5 29051903.3 15878172.4 19717264.7 30481647.5 26123755 23543715.2 37009741.2 15720336.4 40066391.1 25364707.6 26477967.6 17378017.4 19074846.3 40826916.2 39533426.9 27148482.4 31587085.4 20249326.2 23068046.6 37476437.8 5721455.6 23936370.1 31292194.6 38885177.8 38574007.6 21800073.8 38589857.8 23517478.3 16922734 17471924.1 24346086.7 25457617.5 34341940.3 28566418 21024513.7 27543160.8 24074043.9 23419729.4 19119698.6 16746202 23422799.8 35009696.8 27882796.1 20732481.6 28572378.8 20481608.1 44318659.6 28245614.7 22417773.6 24972934.8 41480416.3 23256527.7 25018120.2 25694990.7 31059036.5 38814843.6 25080601.2 22476469.2 28808820.7 26201602.2 35997648.6 31190358.9 24073706.3 28464383.7 4852546 23923103.9 6325454.9 44118256.2 22254853.8 27735364.6 8431977.2 29029453.9 22337970.4 25709720.5 25543655.6 17587439.4 22299491.1 285.2711_289.2 - - - - - 285.2711 289.2 4 285.9894_37.2 1563047.4 21454346 13531315.5 11150375.2 1132456.7 1156204.9 1267022.5 0 1222781 0 0 0 0 0 0 0 0 0 0 0 0 0 1375763.1 0 0 14585229.3 11047087.5 1083336.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16886648.5 13724548.1 15857903.5 0 9584910.4 8915932.5 3127534.7 3072168.4 2943034.4 2929940.4 2769340.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10564333.8 11863370.5 3327443.1 2975765.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19828438 15275202.2 0 0 10138495.2 9783361.8 1229776.3 1021235.2 942523.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13249071.6 1628830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14664269.6 11380424.2 0 12967642.5 9986106.9 18008897.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14470119.8 19195299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11544158 5794414.3 16411431.6 17007882.5 8392862.7 8041524.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13570573.1 8931416.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18769181.3 13715133.6 16262778.6 0 285.9894_37.2 C10971;C10972;C11686 Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide;Uracil mustard M-H2O-H;M-H2O-H;M+Cl Multiple NA;NA;InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N 285.9894 37.2 4;4;4 286.0598_19 0 23342.6 0 14959.9 0 0 29489.3 19549.4 0 107972.9 1298075.4 0 0 673520.6 0 3023.4 252154 0 1147095.5 329794.4 390390.3 0 35648 831177.3 0 0 634176.8 1643982.6 28556.3 811771.8 0 0 416475.1 16728.4 49328.4 878859.2 280833.9 19345 450967.8 0 0 0 7533.6 24352.8 158214.2 57848.2 28836.3 17912.5 22014.7 29837.6 98556.9 63822.8 0 0 57894.7 0 125228.1 87558.7 135791.6 161121.9 370639.3 1377609.2 215749.2 114941.7 151405.9 108111.2 92378.2 187814.4 150115.7 134745.9 933549.2 0 82960.6 425523.4 0 0 358230.2 174005.8 137780 147311 2039943.3 453039.2 174624.5 275309.1 231375.4 135315.8 150219.3 208700.7 154047.9 102232.3 151101.8 1225850.1 97435.5 148444.7 88817 232235.2 159820.3 0 102011.9 146830 0 0 0 121137.6 145243.4 194781.2 56276.6 76620.3 0 109899.1 97739 290304.2 59067.1 66731.9 1170199.5 106545.2 1245092.6 1522609.3 144275.3 41172.6 52483.9 738782.1 51987.4 0 49906.7 99565.3 117272 114200.2 1254463.9 116623.7 146054.4 952891.5 57979.9 153697.7 67858.7 1396137.2 95948.9 0 108964.5 143523.4 73703.1 93410.3 151383.4 65201.9 64148.3 432595 0 0 361315.3 0 0 0 75608.1 1536239.9 120364.9 0 0 80959 0 49027.3 179288 0 580077.9 0 722967.4 82785.3 0 71814.6 1845581.8 78628.5 65580 71990.8 81465.3 0 503095.2 938665 959730.5 179878.7 53033.2 100328.4 691420.8 0 65802.4 49420.6 208348.9 53261.7 207682.5 0 216035.5 68081.5 77821.8 91363.1 61779.4 179824 141848.8 166961.4 0 85873.6 174346.7 282851.5 102225.1 68058.7 67621.6 137190.1 93852.2 119998.5 150410.5 118057.3 194853.7 1066899.7 92650.2 116876.2 99873.1 147907.4 102212.8 197181.3 108290 185831.9 159236.3 123890.7 89351.2 171255.7 1328718.4 126973 76546.6 253488.3 2463558.6 472948.5 275435.1 426477.5 213817.5 207060.6 108812.8 154150.3 0 134179.2 244073.2 307925 1147905.7 146690.1 331165.2 179816.1 264472.1 114796.3 157651.8 450269.2 261775 286.0598_19 C13752 Phenylamil;Phenamil M-H2O-H Unique NA 286.0598 19 4 286.0669_293.3 0 0 1205051.6 1051263.4 1180897.6 1883324.4 1217097.8 1883890 610574.6 1286942.5 1437866.4 924899 1711011.3 1272122.6 610097.4 1015544.7 1356725 1085394.2 1309434.5 1255035.4 1082844.3 2478628 2006027.8 528154 570298.5 628231.5 947007.6 2268868.9 1406997.3 2102538 1412251.8 884343 692698.7 2055150.9 559951.9 903195 1639159.1 530624.2 331725.7 1552026.6 1568550.5 684657.7 719952.7 1461225.7 1655802.9 1481331.3 951659.9 851793.6 709862.5 790622.9 1666573.9 830630.3 1475505.3 1304507.5 0 1064370.5 1930599.2 534799.3 1280844.4 1140876.9 590691.1 1311397 1165139.1 2303694 1466364.2 1306714.7 850198.7 872771 963407.2 777946.8 2796354.5 1833137.5 961355.9 1750470.9 655342.9 1105089.8 2186565.9 1180087.8 904706.9 557449.1 1411684.3 591819.1 1542506 1140344.5 762204.3 679418.3 1078043.2 616596.6 1173696.5 1536755.4 772569.7 2274201.6 1019376.5 1039624.1 1076807.6 1106142.6 1805456.2 701766.4 640582.4 724674.9 819503.4 1513769 986550.1 515782.3 1014632.2 1407924.4 195211 1141758.7 2218047.5 1217001.1 1336301.3 1390978.1 1233961.4 1125396.6 1506104.3 2004063.2 1493159.9 1367762.7 1790585.1 1915715.3 602322.7 1401557.7 1938379.2 969193.9 1267454.4 1198235.2 789641.9 901379.9 1690240.2 1861860.9 774959.4 1868615.5 1329822.8 1158015.6 1271499.8 1241688.8 906662.8 1204883.6 2183136.7 1072443.9 338108.5 892124.8 1075272.5 856385 1028574.9 2325561.2 442243.7 316586.3 437210.3 1346776.3 1917923.4 863355.5 1431187.9 588700.6 919776.6 449193.8 875632.7 969832.4 719173.7 890825.8 603219.9 407124.4 1147697.3 883275 1033841.1 1485110 918140.4 1251242.7 907299.4 950725.5 1348937 809011 1340315.3 1107197.2 1732526.4 885379.5 1629809 507854 1594105.7 706210 1259196.5 1112327.5 2462951 353317.3 1755741.3 1604740.7 1148308.4 1234581.4 605451.6 2012071.2 2496382 804172 1229770 1671849.9 1149498.7 1153454.5 2371413.2 1667985.7 1470457.5 1399859.4 1495304.8 368997.1 1065947.3 619354.4 483130.5 1794273.8 1606825.5 829222.1 1044508.8 1962539.8 1935539.2 1486388.4 1081810.2 1394632.9 443902 1154013.8 1028597.1 905594.3 1024320 977805.1 1935001.3 1694780.2 444104.6 1484857.6 2071545.7 752640.9 494584.5 1452680.5 1309620.5 1859928.1 666318.1 1074138.1 1445011 1398543.5 1166025 1018518.6 596218.7 939763.5 1648589.9 2513035.6 1386634.1 1288794.6 541514.2 1066746.4 2118163.8 457704.8 883995.4 286.0669_293.3 C13749 Sulmazole M-H Unique NA 286.0669 293.3 3 286.1152_29.4 414099.8 5541553.6 4238216.3 0 449013.4 1548523 3046942.3 0 3922782.1 615465 171865.5 4290826.1 1034363.1 2058674.9 936997.1 1137344.1 646767 1846913.6 1630357.2 3017915.1 1770578.1 1498553.9 1011219.6 1755670 0 3344607.2 964827.8 2992440.9 196819.8 1296601.2 1560397.2 0 832904.7 1487332 664087.6 1426756.1 1047386.9 0 0 1946153 2462660.5 4040460.2 1970239.3 1924992.7 1282539.9 2100257.2 1302252.5 0 2844762.1 4110991.8 1099852.3 0 8378858.4 0 1363856.1 0 1204062.7 1878691.4 1798245.6 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391116.8 225659.6 531860.7 231491.3 339438.2 687493.8 322936.9 513009.3 615445.4 636729.4 511706.8 313480.7 517808.7 244432.6 213487.8 371973.6 168564.5 273080.9 582302.4 179605.8 302040.4 448453 399126.6 397246.4 323077.2 263060.6 707070.9 524258.4 252834.2 546876.9 293470.8 244023.2 523087.4 412840.1 377886.2 377193.3 767445.4 580300.6 572327.5 274202 240087.9 177006 417079.8 271753.9 223576.5 357565.6 382709.3 801440.3 558889.6 288919.2 216171.6 366532.8 212543.1 321526.5 275017.7 280668.3 226092.7 263138.6 278233.3 345294 473625.4 439771.9 344562.5 380767.4 379901.6 203785.6 351648.4 855178.9 239634 366826.3 616012.1 586880.3 280185.8 284207.5 320734 219681.8 479272.5 986807.2 303175.2 457048.9 174657.4 379075.5 333663.2 436760.9 483326.5 334174.4 407225.4 328033.4 339518.3 350173.9 425128.2 336343.4 445045.4 434076.3 432645.5 226031.3 524246.1 470772.7 324466.4 537213.3 626087.1 604683.9 321729.4 585960.5 278502.4 380954.7 474708.8 556324.3 553160 508395.5 430161.6 423685.2 422468.2 288127.7 187543.7 300108.8 171728.5 452147.1 448482 64288.3 505690.9 551410.7 31113.5 251973.8 185245.5 324200 219683.8 318101 495112.4 473328.8 639744.2 578232.6 217160.2 234734.1 198102.2 323114.5 246119.4 217923.9 711527.7 243448.5 252001.1 43628.5 164147.3 222464.6 273909.7 264249.4 293147.9 207779.7 340185.1 493833.4 481815.5 407432.2 610097.4 842697.3 495838.4 263056.9 443411.7 376946.1 313993.6 630512.4 351750 559893.8 321095.3 286615.8 254043.7 525491.8 372498.4 522857.2 341138.5 194791.7 453818.1 98020.6 454490.6 542428 202262.5 331754.3 660877.2 743763.9 535262.2 455982.2 418924.1 303897.9 511744 316427.3 255890.5 239423.7 236574.8 358735.9 452878.2 286.9508_133.2 - - - - - 286.9508 133.2 4 286.9517_50.4 1581077.5 840640.7 601950.1 599155 831761.2 1325302.3 1334188.1 1089785.5 1586683.5 418099.8 613989 1619080.6 752248.9 1696320.4 2248200.1 1605647.9 1591900.9 1890235.2 710581.2 1937984.8 2218057.7 2143011.4 2085047.8 485072.3 3747321.9 492438.5 325590.4 453253.4 2398854.8 486031.8 1239657.9 1748531 615773.5 1886682.9 1734511.6 522719 486778.5 3861510.1 1033822 734483.8 1550185.3 1602954.5 2265989.5 1329541 518041.8 1908100 1819382.4 824613.4 517113.4 602561.8 609481.4 340183.2 312850.6 361746.4 2207209.7 2030157.3 1255784.1 1082375.1 3039272.5 1267060.5 1954367 416809 1713786.8 1905607.9 1752221 1269340.5 2532971.7 1021829.5 2662616.8 1428535.8 416247.2 2429074 2006385.6 3666798.4 370524.4 356331.6 2348789.4 2265211.5 1489917.6 1631582.3 618156.9 1212405.7 470088 1282249.7 1389360.2 1685177.8 1177693.4 543080.8 1008252.2 1300797.4 1818683.7 734517.2 1773991.4 3017875.5 1257653.7 970584 1577858.5 436259.8 459957.1 389386 615516.4 588981.9 603482.9 2249419.2 1795942 2119444.4 946205.5 3421387.3 2213362.4 1014367.3 2126154.9 875435 1839276 765863.3 940858.7 2564893.2 624140 627787.4 2497813.4 2849780.5 1009257.4 1135722.8 921607 567025.9 1905336.3 2598754.3 1650577.1 760976 689474.7 887703.1 995153.3 900960.8 870464 753655.6 1027136.4 944067.4 839628.9 1964792.2 1696356.6 595582 1106599.1 2142320.2 762005.2 510594.1 792766 2115847 1219614.5 564660.8 669051.6 643890 894028.7 1618610.1 1403169.5 746116.6 1913070.2 2592281.3 1605662.8 873012.2 457136.9 3134691.2 1944835.1 344334.8 1584801.4 976909.7 992251 668006.5 1100679.2 1900559.8 415993 1431701.1 2109888.3 798780.8 1339681.5 494790.7 1355068.9 1017051.1 1051788.1 3259268.9 3532708.6 931449.9 568160.6 689473.8 1274812.7 1124759.5 535003.9 662276.9 1872201.2 673463.8 1346149.8 2214656.8 1072983.1 1278503.5 840602 763782 1999986.6 2203556.9 1240480.3 1012544.4 1014230.8 721254.5 576743 810327.3 1616316.6 814506.9 2015732 1731269.6 1568402.6 426665.4 2301342.3 826422.6 2590715 2489394 1690415.5 3991292.4 2157829.8 1821632.9 2267619.6 1549427 2514122.5 2071535 751656.7 1817948.4 801194.4 880191.7 1202538.8 677037.7 613190.3 1665251.1 423434.5 1009019.3 2309407 1106734.3 1712196 582669.3 1284654.4 987351.8 441381 454470.6 391894.5 296351.7 1249906.5 2088861.5 592941.2 1436407.2 822784.6 928704.6 356414.3 286.9517_50.4 - - - - - 286.9517 50.4 4 286.9697_27.5 4728785.5 11083069.9 4111496.6 4462324.5 3538898.1 1761100 3279122.3 1478538.3 3106417 1303460.6 1737385.5 1577132.2 2349067.3 0 1381273.7 0 505497.3 2914889.2 0 2248131.6 0 3128750.3 3477757.8 2642241.6 2194580.6 4451536.4 4664340.7 0 1552915.1 0 1754866.7 4294816.6 0 0 0 2539482 2196990.4 1736325 722129.7 5174478.5 0 0 3419998.8 2538895.3 1342981.1 0 3511513.9 3255337.2 4139430 3656476.4 10914635.3 13069146.2 5623952.7 5451010.3 3642383.1 3950088 1703080.7 1883637.5 4235445.7 4191742.4 2759407.1 2200994.1 1769043.7 2357204.3 1979054.6 3345919.8 0 3098447.7 1384901 2278407.2 0 1376402.3 0 3829535.6 4667738.2 3811580 2243413.7 2736329.1 2726735.6 1637097.1 2672713 2211200.2 2456210 2660716 0 2631477.5 0 2059633.9 3580024.6 684007.1 2431227.8 2131533 775501.3 0 4466735.4 2471025.3 1117936.5 3329760.6 2457385.8 11154941.7 11084104.9 3066291.7 3421114.4 0 0 2014616.3 2544831.8 3966640.2 998472.4 2567288.4 1899022.1 2239493.7 3122158.9 4205094 2897843.9 1758364.9 0 0 0 0 2134049.5 2854166 3460718.4 3357036.2 2874793.2 4311247.7 890469.2 1352951.4 0 1443053.9 0 0 2783591.8 5216972.2 0 3003165.1 2194893.6 725346.9 0 0 2807759.5 1850004.3 1969364.8 2164873.4 4171161.2 4230074.8 3942205.6 3821986.6 12206240.1 5733040.5 4129075.8 1502752.7 0 0 494423.4 4410658.6 0 2769886.6 179464.6 1930819.9 2249230.5 2677812.9 0 0 0 250193.5 7426929.6 251875.9 2053991.6 0 0 0 0 3098966.7 1766483.4 0 1215484.1 0 1785400.6 3811685.1 0 2422031.8 0 0 1352217.6 4282003.7 0 6641072.2 1939012 0 0 0 7113474.2 4219600.7 0 766026.1 4308310.3 4174711.8 7730977.9 12053933.2 3630097.9 3411426.3 2104696.9 3612483 0 0 3175581.8 1421174.4 485744.6 0 1531499 1510853.3 0 0 2123174.8 1702980.2 0 2804240.5 1981081.5 853531.4 2280459.1 2551924.9 3693429.1 3839511.7 0 5477670.3 0 1983571.2 0 3531151 2217071.7 4264257.9 0 0 392617 0 0 0 0 0 0 0 0 5008463.8 2333594 5968485.8 3385005.7 286.9697_27.5 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M-H;M-H Multiple NA;NA 286.9697 27.5 3;3 286.9929_44 0 725362.7 302201.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1776311.1 0 0 0 0 0 0 0 0 354662.8 219561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443303.2 566201.3 480386.1 279434.9 235960 0 0 0 0 0 0 0 0 0 0 0 2426410.8 0 0 0 0 0 0 0 0 439355.9 226672.4 0 0 0 0 990072.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1270127.5 384668.6 361205.3 494623.7 396806 376614.9 323187.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359881.4 0 0 0 0 0 0 0 0 0 0 0 0 1775029.4 0 0 584082.3 0 0 0 0 0 0 670318.4 353923.6 559702.6 593581.1 301924 1224633.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754882.3 1410422.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593114.6 248911.2 806707.8 462507.1 364542 409917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030631.5 204593.3 480620.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259819.3 654929.5 963841.8 0 286.9929_44 C18512;C19225 Thiacloprid;33-Dichlorobenzidine M+Cl;M+Cl Multiple NA;NA 286.9929 44 4;4 286.9973_24.6 2939037.5 33402868.3 13465650.3 13374281.5 1349988.9 1152431.5 1021940.2 926447.8 919342.6 889148.4 878097.8 873290.5 867144.5 0 0 0 851761 854628.4 1140737.1 0 0 0 0 828192.3 0 1833631.9 6210322.7 1037862 946781.4 880229.9 859890.1 1338757.2 0 839763.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6141641.2 6643675.3 2057915.6 9812143.5 9717396.4 8654164.6 2601436.5 1778922.3 1387468.4 1252786 1195499.9 1172532.1 1122106.5 1039229.8 0 1047510.4 0 1808772.8 0 0 0 0 0 0 1393746.8 0 8851369 6640197.7 1688002.8 1224166.3 1116057.9 1112332.1 1089453.5 0 0 3653223.4 2227109.7 0 0 0 0 0 0 0 0 0 0 0 0 3080743.7 9344662.9 4212884 2318122.4 2279757.2 1994666.8 1314811.8 1048151.6 844701.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16839177.8 905661.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2177044.9 2141142.5 2211561.2 1485233.1 6854091.5 14765570.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874852.6 14376713.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1331913.7 1661222.7 0 2188003 1359323.4 1450835.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1728075.7 1999436 581560.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15476835.2 1129115.7 6461990.4 1434728.3 286.9973_24.6 - - - - - 286.9973 24.6 4 287.0452_56.5 117604.2 5323.1 34947.5 28302.2 0 2368376.6 0 2509186.8 0 0 0 0 0 0 0 0 0 1168952.8 0 828980 3343901.6 0 0 0 1490460.5 116719.3 137697.1 0 0 0 43166.3 537785 2870687.4 0 5298767.6 0 9993891.5 0 0 325223.3 0 0 0 0 0 1594821.5 2431043.1 0 248083.4 749880.1 582219.5 3258058.5 976949.6 1150056.3 0 0 1108530.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1497564.8 0 0 0 1188867.2 1237197.5 0 0 0 797703.9 0 0 0 0 0 0 0 0 0 0 0 0 3701972.6 0 0 0 5203.1 1044692.1 1047238.2 2170882.5 0 840500.8 753831.8 0 0 0 0 0 0 0 0 0 0 0 632943.6 0 0 0 0 2202775.8 0 0 0 719771.5 0 0 0 0 0 0 8990856.8 0 0 3994856.9 0 0 0 0 0 0 0 0 0 0 0 0 1250348.4 1285500.7 0 463287.4 311299.2 287393.2 151388.1 0 0 0 448869 0 288677.6 717738.1 0 0 0 0 0 13863101.8 0 0 0 0 0 0 0 246383.9 190159.5 0 0 598700.5 0 0 0 8245476 0 0 0 0 0 0 0 873480.1 0 0 0 0 0 0 470849.2 307350.1 211094.4 955570.1 1312159.4 1253345.7 0 0 0 0 0 0 0 205430.4 0 0 0 0 0 0 0 0 2645737.3 0 0 0 1343896.6 1312148.4 0 1203523.8 0 0 0 484531.9 0 0 2379807.2 0 167373.7 0 0 3270522.7 0 0 0 0 1522886.7 1291667.8 1277338.4 442035.6 1302092.4 287.0452_56.5 C03074;C05648;C12120;C15111;C15616;C16606;C17879 4-O-Methylisoflavone;5-Hydroxy-N-formylkynurenine;5-Hydroxy-N-formyl-L-kynurenine;6-Acetophenazine-1-carboxylic acid;6-Acetylphenazine-1-carboxylic acid;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone;Carbamazepine-o-quinone;Nigakinone M+Cl;M+Cl;M+Na-2H;M+Cl;M+Cl;M+Na-2H;M+Na-2H Multiple NA;InChIKey=LSTOUSIIVKMJBU-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GONNJNYLBPEEPH-UHFFFAOYSA-N;NA 287.0452 56.5 4;4;4;4;4;4;4 287.0619_293.3 1665240.7 2345021.8 1903916 1897977.3 2149354.9 1645558.3 1601538.6 1963265.2 2000235.8 881675.7 2298549.4 1537893.5 1528110.8 235699.8 2389069.8 1546093.8 460364.9 1643100.1 1230569.7 1222244.3 1417307.2 1876952.3 1468302.8 1916043.1 1061564.9 1486273.6 2365646.4 1473938.1 1580133.2 2217780.3 1139532.1 2107089 1208853.7 1295018.4 920419 1232418.7 1166485.4 934705.9 597041.9 967093.1 407916.9 1812183.6 1555538.9 1852463 651031.8 1571791.9 1929496 1512492.8 994214.4 1161780.2 1108865.4 2693341.8 2203267.6 2298618 963514 2134549.8 1146725 1436170 985404.7 1082234 1429258.1 1745282.8 1118299.7 1674291.4 1788989.8 1695715.5 1546751.3 1539434.9 1652322.8 1812517.9 1621700.8 910192.1 1857597.6 1152831.6 2315566.7 1678720.3 1340240.1 1937329.2 627000.4 853194.6 1831303.8 1756333.1 794256.8 1883958.2 2200871.7 1105797.7 1069527.2 1400906.8 675098.7 604803.5 590910.6 1684716 980806.6 1024419.3 2025474.5 1316266.1 664659.6 895311.1 1418552.1 1420440.5 1890890.8 690819 2288489.6 1106269.2 1156056.3 1164249.7 814718.7 758065.7 1192218 1755002.3 1635368.4 880623.6 938416.5 1163273.6 2093965.1 1776670.5 1083511.7 1588933.8 1226596 1076870 1155136.7 1250553.4 1503869.5 1331389.4 1488525.6 1779324.7 1116132.8 1195172.9 1224208 1448418.3 1141977.2 1362356.4 1333705.8 978570.1 1246370.4 1559682.3 1444328.9 2568243.8 932960.1 1270419.4 2465577.7 1713981.1 968814.3 1438542.6 1519420 1283021.9 881257.2 1511430.3 2076956.9 2433940.4 2001888.6 2365707.9 1065907.2 1207046.6 796749.9 2266719.9 1741998.3 1058449 1036558.8 1018530.4 1339125.4 688694.6 1151786.4 1074894.6 995166.7 687751.5 1118919.8 1726943.6 1124629.5 2191588 1434392.3 2917858.2 1337584.3 1290107.7 1620919.4 1055082.9 1395021.7 1199649.9 719895.3 988085.1 2734517.8 1329411.7 1983660.7 1700790.2 1828270.9 1463930.7 1007857.6 878261 1226972.3 1279168.8 1274183.3 2039808.3 1102223.2 973217.6 1406712.9 2160197.8 1279990.5 1814026.2 1397607.2 2887453.1 1513286 1310206.8 1132616.7 1858644.7 725691.4 761919.7 1773930.2 1479508.9 1551526.7 918665.1 1392485.5 861744.5 1782896.9 1307209.9 1553456.4 1486756.4 654374 1268357.8 1889316.7 834447 953338.1 1908051.5 2373963.1 2659695.8 1951586.6 1336039.5 1245291.9 1447575.7 2014560.9 925504 1598843.5 1874322.1 1159539.1 1733920.9 1028815.3 1626524.2 973578.6 1654103.3 1891284.3 1545069.7 844214.8 1046003 937682.5 908590.7 2883477 1724400.6 965844.3 287.0619_293.3 C07443;C07492;C07496;C07535;C07833;C14320;C14321;C14435;C16601;C16602;C19195;C19196;C19336;C19341;C19497 Phenytoin;Oxcarbazepine;Carbamazepine-1011-epoxide;Carbamazepine epoxide;Benzoapyrene;Benzpyrene;Ethchlorvynol;Benzobfluoranthene;34-Benzfluoranthene;Benzokfluoranthene;1112-Benzofluoranthene;Benzoepyrene;12-Benzpyrene;2-Hydroxycarbamazepine;3-Hydroxycarbamazepine;Benzjaceanthrylene;Benzojfluoranthene;Benzlaceanthrylene;Benzoafluoranthene;Perylene M+Cl;M+Cl;M+Cl;M+Cl;2M-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N;InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N;InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N;NA;InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA;NA;NA;InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N;InChIKey=QQCFBZCATDIWTH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 287.0619 293.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 287.062_177.9 1399499.2 1597669.4 1753909.2 1689279.8 1618068.4 1619220.4 1459919 1182732.3 1685943.4 1540399.7 1407532.3 1579614.6 1437778.5 1427802.8 1542957.5 1661549.4 1143951.6 1563665.3 1427875.3 1369150.1 1668571.6 1390457.9 1447801.9 1605890.1 1597917.3 1425103.4 1201484 1384851.6 1514102.5 1481917.2 1503358.3 1570786.5 1454396.5 1736782.3 1394362.6 1559919.9 1623453.3 1542029.2 1546255.2 1833177.5 1821701.7 1272321.5 1809044.9 1706419.3 1912681.7 1458747.6 1893560.9 1461019.7 1391695.8 1647289.9 1507168.8 1579121.4 1375961.2 1524873.7 1577258.8 1399819.4 1645243.8 1171595 1784288.1 1583827 1490754.7 1529909.1 1458176.2 1777974.1 1613705.6 1731471.9 1465383.4 1602976.5 1567104.4 1606854.8 1492338.1 1679392 1645161.8 1476554.6 1237695.2 1023195.6 1628044.7 1519327.9 1584390.4 1954276.6 1612842 1508733 1638316.7 1694958.8 1573030.4 1587150.5 1562304.6 1500945.5 1765339.5 1032150.6 1645216.4 1598010.2 1503602.3 1529464.2 1645430.1 1353231.2 1637374.3 1533005.5 1294021.7 1554261.7 1408995.5 1452116.7 1220657.1 1480047.1 1612456.7 1372850.9 1520659.6 1430571.5 1971389.9 1451454.7 1675950.3 1298317.5 1433613.2 1527847.5 1725534.8 1602145.6 1324525.8 1308369.8 1540265.5 1744322 1400419.2 1572898.3 1458576 1285518.2 1513152.2 1611542.9 1339515.3 1385343.9 1450656 1651256.4 1588615.5 1575426.6 1810292.1 1447143.7 1760732 1759707.1 1783214.9 1414121 1778986.3 1422923.4 1554156.9 1569741.2 1660813.1 1582268.6 1835528.2 1620449.5 1287854.8 1735165.2 1657843.4 1515608.9 1429305 1412930.1 1366255.7 1097655.5 1479936.5 1594879.5 1510156.2 1492617.3 1483497.1 1749161 1616534.7 1494190.2 1504243.6 1560804.3 1370850.9 1579952.7 1302853.8 1738048.6 1576627.4 1690124 1125591.2 1334665 1486309.6 1359239.9 1754812.2 1617229 1864927.6 1797352.9 1314206.8 1618776.3 1907274.3 1643364.5 1477874.5 1722134.2 1649782.3 1589319.7 1648698.7 1248370.4 1845883.5 1258140 1622715.3 1467135.8 1745641.8 1710694.8 1460420.8 1570774.9 1595170.4 1420741.4 1620473.2 1271075.9 1451272.6 1369568.9 1371707.4 1600510.2 1485313.5 1618288.7 1424416.4 1709490.7 1577473.3 1612805.6 1734622.3 1329592.9 1596276.3 1946932 1525236 1696275.6 1587214.6 1824086.4 1462548.3 1355656.5 1641839.5 1585020.3 1381929.8 1685539.8 1741118.7 1526577.1 1620938.2 1168812.2 1414819 1561953.4 1777261.9 1371965.1 1508908.6 1711432.8 1209726.4 1772046 1251269.2 1656681.9 1372968.9 1950631.2 1444559.2 1653415.9 1418292 1720444.6 1549279.1 1530295.9 1458345.1 287.062_177.9 C07443;C07492;C07496;C07535;C07833;C14320;C14321;C14435;C16601;C16602;C19195;C19196;C19336;C19341;C19497 Phenytoin;Oxcarbazepine;Carbamazepine-1011-epoxide;Carbamazepine epoxide;Benzoapyrene;Benzpyrene;Ethchlorvynol;Benzobfluoranthene;34-Benzfluoranthene;Benzokfluoranthene;1112-Benzofluoranthene;Benzoepyrene;12-Benzpyrene;2-Hydroxycarbamazepine;3-Hydroxycarbamazepine;Benzjaceanthrylene;Benzojfluoranthene;Benzlaceanthrylene;Benzoafluoranthene;Perylene M+Cl;M+Cl;M+Cl;M+Cl;2M-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N;InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N;InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N;NA;InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N;NA;NA;NA;InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N;InChIKey=QQCFBZCATDIWTH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 287.062 177.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 287.15_157.5 454651 390303.6 252702.1 378322.7 257698.5 109388.5 142088 359224.3 153081.3 261894.7 493022.4 321510.2 110273.3 0 280211.6 0 489991.9 150758.1 0 324929.3 0 0 327168.3 201979.9 340716 328966.6 182638.8 261970.5 181386.5 443147.8 0 97836.2 0 101141 92532.1 0 313819.9 0 284908 0 236247.3 353234.5 0 0 537765.1 347902.7 171340.3 372516.7 197723.5 260703.3 176955.3 140779.4 159297.7 55851.5 341584.4 225964.4 0 0 318074.3 0 0 97557.9 327837.2 252968.6 0 347762.2 281761.3 196291.1 0 523449 0 321040.4 303250.6 397429.5 123056.7 130477.8 300515.7 365809.6 209655.4 0 0 0 0 264402.1 226693.3 246352.2 171042.2 469382 0 0 372572.7 0 0 499997 0 364462.2 0 0 249526.4 217993.8 294585.5 0 278575.7 440975.4 0 283451.1 0 135858.1 0 430079.4 390016.8 457616.8 0 365224.8 0 388965.4 334049.1 145720.4 136862.4 331293.6 273244.6 124432.7 261200.8 0 342960.1 420486.4 88428.6 294719.3 79948.2 147415.4 267816.9 0 0 138716.6 340429 249056.2 203640.8 395266.8 154124.9 0 203135.3 0 318933.6 213253.8 0 173135.4 82130.1 482087 546097.3 184124.1 219471.8 26059.8 391042.3 238105.1 230389.5 371255.5 0 386361 224388.6 37606.3 0 0 0 0 311236.8 0 169928.8 0 294144.2 0 291671.2 393887 0 0 198455.9 288914 295621.1 515941.8 0 0 365084.8 310349.9 131080.3 332208.2 110136.3 0 307413.5 358095.7 309455.6 284949.5 0 225824.7 0 74010.3 0 426025.7 0 503183.4 301826.2 274591.4 255863 420009.8 0 0 56402.7 211172.9 446446.9 0 0 275564.9 0 0 308281.1 217479.3 0 215583.7 0 124766 0 0 0 0 168789.9 0 170336.9 0 178209.4 356564.8 0 396421.5 0 162037.2 157323.9 0 259597.8 0 461497 0 341469.1 0 219221.2 0 476617.8 0 0 492429.8 0 287.15_157.5 C01670;C18325 Bz-Arg-OEt;Feruloylagmatine M-H2O-H;M-H2O-H Multiple NA;InChIKey=UBMDAKWARMURDL-FNORWQNLSA-N 287.15 157.5 4;4 287.1861_116.3 160158.9 250701.6 0 139557.3 47828.9 420496.3 103282.8 127707 369888.6 699698.2 340806.9 68476.4 131524.8 0 0 0 0 410352.7 257459.3 468787.7 0 595887 181773.2 0 263432.8 230191.5 215079.7 288181 739346.7 383560 0 182242.3 0 3566.1 60139.7 0 283799.5 0 32837.1 157705.8 76435.9 182611.2 757856.5 0 408963.9 450351.1 164663.7 90893.1 221311.1 0 295419.9 415097 332421.8 214213.5 568740.5 24276.5 239624.2 383283.8 291412.5 3037.5 324539.6 219738.5 102196.4 972150.1 296343.9 554746.4 33398 168963.8 0 463947.2 0 522450 514628 477479.3 371894.3 221002.1 382093.8 311388.6 45561.9 0 34939.3 187200.7 165713.8 94516.3 35204.5 20338.5 112662.1 270657.7 480031.6 368634.8 166116.9 27742.2 76644.2 140028.1 127137.5 119231.2 0 278828.8 0 288783.9 132838 0 396270.3 53469.4 258319.6 188488 532627.4 190730.8 0 384409.4 6898.1 206304.7 349746.2 114211.2 314364.9 0 791026.6 0 262369.7 225833.9 289273.1 465309.2 0 0 140273.2 477493.9 179505.3 99136.9 170546.3 0 147311.8 790784.5 0 489097.1 0 93162.2 0 149005.3 171127.1 189057.6 349640.1 503345.3 234515.3 122648.4 173622.3 353968.3 280861.3 241592.3 197837.6 300169.2 180795.9 173480.9 110483.9 0 214364.5 79835.2 0 144075.7 165182.3 352991.5 257412.4 156558.1 66546.9 341216.9 326356.9 537500.5 0 0 810312.7 0 146749.7 282896.6 93959.5 189176.4 182961.9 192469.3 295546.3 232154.5 478891.7 303605.4 1210219.3 149301 200278.7 280603.8 0 0 120201.7 284713.4 0 317317.2 135136.9 198626.7 0 200595.7 0 84476 275887.5 138847.1 245901.5 230931.1 198835.2 0 253125.7 332687 139534.7 229211.6 269114 207278.6 0 153076.2 175686.8 0 279844.3 229334.4 122309.1 0 439797.1 102802.3 154234.9 256243.7 278737.2 241460.8 175383.7 109781.9 322341.3 1474012.3 262239.4 287926 142523 0 195651 200751.2 168590.2 260472.1 279381.8 0 327267.5 273885.1 209487.5 249737.9 222739.5 247541.4 320935.6 0 0 248146.4 0 287.1861_116.3 C08510 Ruscopine M-H2O-H Unique NA 287.1861 116.3 4 287.2227_226.3 27464445.2 22203136.8 24530979.1 23549116.5 28380265.4 22897413.1 11878281.7 17719864.7 25759362.9 76353991.1 38479128.6 22189654.4 27616768.8 17506501.9 24403023.7 19421669.2 20692257.5 34484103.6 51199746.7 52373873.5 84939353.1 28402690 11567361.8 18963661.6 39971597.4 24639975.9 24149871.8 45431051.1 33525113.1 41509628.3 30831800.5 25031989 49803880.2 34569758.4 18441461.7 29569513.7 31140742.5 36645151.8 14548554.2 42696844.7 10219313.8 30067607.3 53981338.1 32247632.8 41654388.5 16488085.1 29688775.5 21458265.2 22340661.7 22354634.8 17119916.6 15759516 31368788.8 30193748.7 38727529 28249240.9 55747594.3 45716785.8 20732857.6 31884002.3 55693427.5 58931382.8 24389537.2 47356255.7 57422190.6 33338596.1 10962789.3 14922669.4 39137132.4 41727353.5 53665613 40326279.2 18120283.2 23014913.9 21324141.8 24044656.9 10854452.4 18273913.8 32828109.5 53093208.5 24767753.6 30981117.3 35845139.1 22472212.8 18202052.3 8992583.6 23325068 16998883.8 30413547.5 24065357 15637325.3 20917567.4 24987913.4 15860003.1 31536667.5 25972924.8 73558133.3 23635727.6 23594970.9 14515498.8 15168379.8 26239330.9 23397061 13479132.1 46654948 15967923.5 39271722.8 32859588.7 50661639.5 45783326.8 19678123.6 33725041.7 39562272.7 22307510 46397530.1 18657937.3 56257338.6 23917914.4 51051107.5 34516394.8 8937848.6 38254229.8 32959408 28968277.9 40545761.2 60811292.3 21712399.8 22337777.6 22573724.4 21802036.1 15408800.8 66696371.3 42632219.5 46802823.7 28896283.7 26294490.9 24875151.1 9236657.5 31993115 35378517.4 15168639.6 43628713 13275855.5 7965742.2 24164943.2 43704735.4 26081594.3 28400112.9 14688286.3 13918777.5 25421329.2 20288599.8 12766757.3 11209720.3 33831502.3 24062168.5 32007792.3 27267372.3 25043332.3 50672007.3 22682276.3 19236301.6 22877993.3 55489566.1 38125126.3 43899590.4 42475202 48615613.7 35315026.6 26552117.4 29725849.7 8571589.1 15819490 27576331 23327748.4 11384243.1 55687117.7 21770102.7 59702659.1 32573054 41402144 16332751.2 24607382.6 35645005.4 51697992.8 36923588.9 27485366.1 14692190.4 12218776.8 51015951.4 7275333.7 30719771.2 31296718.7 50969022.6 58248877.5 20335461.8 33260439.4 23582172.3 13941852.4 18805699.2 25697299.9 23741430 54368115.1 49690503.2 21712138.5 30127137.5 35135447.4 21301185.7 10601694 28471573.6 29254753.7 44974393.7 41292272.9 21507336.1 28324767.8 20952891 68100927.9 22732848.1 31124751.8 32230462.3 37973620.3 25711461.1 21855248.8 23968340.5 46743590 36883463.1 18933827.4 14925865.1 54550649.1 25458909.6 42904324.8 48536971.1 30518939.7 49309578.8 7593470.2 30384109.8 7291273 38708005.7 34067273.5 38174980.4 8786622.3 53444583.2 14891139.7 18649467.1 16916492.8 12967896.8 17563318.1 287.2227_226.3 C08285 1016-Dihydroxyhexadecanoic acid;Hexadecanoic acid 1016-dihydroxy- M-H Unique InChIKey=VJZBXAQGWLMYMS-UHFFFAOYNA-N 287.2227 226.3 2 287.2228_93.7 552895.8 533965.2 639922.1 584632.1 688783.4 636255 510020.4 480679 561092.4 860196.9 858498.3 445783.6 720764.5 443713.2 513159.3 504131.6 605464.2 607525.1 645452.3 563870.3 709261.9 580528.8 490747 496344.2 550283.7 654486.6 545229.8 794106.1 669303.1 579456.8 584764.3 554816.4 733923.6 533911.4 392845.3 653211.1 815231.6 723723.2 420494 667339.6 2078354.3 498969.4 742159.6 720899.5 1107228.4 720201.2 566437.4 594137 657511 573120.4 606061.8 482735.2 504737.7 538159.7 753977.6 428569.5 832647 590068.9 544256.5 726526.7 611111.9 834338.5 530962.3 674780.9 710769 593833.7 460066.2 413553.7 532094.8 1621131 659352.6 814564.7 740621.4 1217726.2 475646.2 450773.2 347331.4 1027265.8 483470.9 639418.6 622166.1 812407.1 672833.3 421633 573283.9 370863.9 596029.1 365758.5 608025.2 1148509.9 703385.9 452628.8 529220.6 1067686.6 571216.8 682952.9 700939.6 507731 531292.8 639492.2 713673 520067.8 525733.5 495806.6 664430.8 601960.1 600499.8 592343.3 599176.1 660824.4 725921.1 635577.2 662022.9 711202.6 760164.2 486575.6 724319.8 556944.1 717148.1 527095.3 486625.6 2114814.7 572596.6 507959.9 539571.2 598963.6 681460.5 500796.3 469397.7 496783.6 560006.1 830099.8 651775.8 667928.9 564115.5 600809.7 575340.7 530662 581808.3 593857.7 525449.4 633179.6 1171404.1 613507.4 585847.8 867956 667527.4 578579.5 628905.6 723225.9 484626.1 315413.8 254684.4 473000.9 784763.5 544892.2 515614.4 583263.4 461786.3 1607513.6 599404.2 655755.4 467924.9 603523.7 544619.3 537855.3 560586.4 530508.4 867693.1 641429.4 596230.2 1003994 380464.4 426572.8 503718.5 1415612.7 589453.5 542441.1 732087.4 838327 710830.3 633042.8 615668.2 639855.8 839901.3 564284 736004.5 636319.9 352156.9 841824.4 547213.2 836669.2 659590.7 737117.3 745047.8 995838.5 555649.2 501452.3 567503.7 511165.7 357255 376947.7 885052.6 780398.3 549253.9 646511.5 1361381.6 664987.3 520922.8 690654.9 573909.5 897462.8 1029520.3 954611.4 628611.6 619341.3 644719.1 417570.3 641179 537015.2 554259 1155875.2 381678.9 414588.1 663886.2 759698.9 1253983.8 938213.7 609767.8 583590.9 436083.3 784122.3 480209.9 581744.1 401018.2 504333.1 556137.1 842041.7 137282.9 748850.7 609632.3 582721.4 604466.7 501069.9 561101.6 770787.1 572000 287.2228_93.7 - - - - - 287.2228 93.7 4 287.6117_38.9 1596158.6 3173397.7 3002648.5 3030754 719939.5 1794335.1 1265929.5 776927.3 2183967.2 2347741.9 4081914.8 2271877.9 1051690.9 2801040.5 763825.2 968791.4 1015172.4 1230481.9 1906795.3 1602494.7 977175.4 145023.1 1170840 1391791.5 929288.5 1428814.1 4062241.2 831368.4 33281.8 4117964.8 1584581.1 1512754.7 2414418.2 1623326 3212286.6 2141746.5 1767906.8 1164598.9 2356649.9 1193877.7 1221492.6 2089725.1 1017052.2 1665591.7 1878031.5 2128864.4 2366318.5 1918962.1 1886071.8 1827857.2 3237134.5 3625982.3 3611965.6 4730929.7 1600400.8 2119921.1 1316221.5 656310.4 784471.6 1930007.7 2090787.8 2215358.8 2030081.5 1580880.3 3445331.6 1377566.7 873464.4 678740.5 823858.9 778316.6 2117519.2 1432327.3 844093.4 1696621.8 1557082.5 2426023.8 1093392.5 883882.7 1832020.7 1396226.5 1254767.9 1641734.1 840896.9 1947048.5 2377945.5 840587.5 2171549.3 651054.3 1653878.5 707041.7 1414101.1 1030903.6 2093093.1 1728536.7 1949804.3 1906774.9 1574041 3857012.2 3408664.6 3915005.3 2635250 6436900.8 650254.9 1649130.9 2134518.8 1751191.2 1358949.8 1742612.9 1260723.6 2142125 1331640.8 1637773.8 1169326.4 1380048 2338785.1 1947483.4 2177608 936189.9 1518814.1 401428.4 1372908.3 1785549.6 1546850.6 3625199.9 2586021.7 1708101.9 2216890.9 1493041.9 1945554.7 1726795.1 1122948.4 1084682.6 1403533.6 1856881.2 797120.6 1112531.4 1948446.8 1774480.3 692429.7 2013344.9 2042288 2321308.4 1208388.4 1238910.8 2395676 1549876.7 2020757.9 3560012.4 1888055 2929263 3788940 1113525.6 2077479 1870943.6 760565 978759.4 1262561.2 1049334.7 823980.5 1438723.3 1350009.7 1437784.1 803311 1519228.6 2702508.3 2082946.6 315861 3218552.5 859047.3 1876519.8 1765143.4 1518026.3 2434660 4839722.7 1842373.4 1043787.3 1630794.9 2125167.2 1570889 2003828.2 502967.6 1395218.4 3729138.3 769617.2 2641651.5 892095.5 2061619.9 2412123 2034840.7 916555.4 2928210 1225369.4 1733390.8 2148030.6 893114.4 1564016 1676947.2 2426056.8 3486853.3 2711482.5 1812642.3 5156824.3 2491291.2 1708695.7 2100969.8 3485945.5 1299320.3 1550332.9 1353754.6 1696928 644887.5 479905.2 1234819.2 880376.3 1036792.6 1440138.1 1055250.8 2283439.9 1334827.8 1898612.8 2399580.7 2302039.3 2356464.3 5154997.2 1742621.4 1273428.8 1833313.5 1568300.8 1983368.9 1792404.9 2187943.8 1476852.1 2527433.6 1082707.9 0 923491.4 1379955.5 1572850.4 1344145.4 894396.7 1757560.9 1661629.4 407032.2 1403158.5 1536682.6 2856373.8 2454268.3 287.6117_38.9 - - - - - 287.6117 38.9 4 287.8649_23.2 2961752.5 2581416.1 2197944.2 1794815.1 2674486.7 2572685.1 3153559.6 2990232.7 3966961.9 2886863.6 3301458.6 2677127.8 2735296.2 4292648.3 4136318.9 3608784.8 2441706.2 2310004.2 3278488 2318431.6 2574146.7 1979310.7 2169376.3 3006233.2 2418035.8 2103749.5 2086598.9 3177001.5 2475055.2 3232590.3 2437566.9 3679037.5 2780416.8 2689537.9 3757798.2 3101497.2 3009344.2 3434510.9 3073893.6 2551106.4 2983497.6 5616688.6 2279647.4 2577261.7 3562913.7 2090312.9 2856134.6 2208151.2 1752812.4 1330685.3 6871599.9 1344513.4 2643672 2805118 3111001.9 2750332.5 2935560.7 2700394.6 2740243.8 1520245.5 2731841.5 3305118.2 3953218.3 6557690.6 4116682.1 2972319.8 2863915.1 4728463.5 2764263.1 3530852.6 2898214.4 1966185.3 2865817 3240000.3 2147766.5 2591837.7 2465758.2 3653444.7 2933790.4 3029449.8 1756994.1 3186204.8 3427324.7 2488060.3 4695450.1 2322900.9 2929216.9 2774977.3 2509093 2804398.4 2703422.1 2363331.8 1418334.2 4691022.2 3010479.6 2866334.3 2351923.9 1910745 1800052.4 1966624.6 5783456.2 2487487.7 2446577.5 2186097.2 2494179.4 2540429.3 2686791.7 2991760.9 2643964.8 2643797.3 2472431.1 2372411.6 2792306.7 2319241 2437663.5 4942361.9 2287910.9 3707078.7 4911605.9 2459930.2 5748768.4 2822447.7 3603581.1 2042499.8 2294515.7 2337610.4 3636280.1 2278082.8 3244635.2 4208231 2331103.2 2945741.7 3080386.5 2641166.2 2316153.2 3382522.7 3993030.7 0 2834790 4805388.7 2249805.4 2661344 2448657.6 2770487.8 2750772.6 2646587.4 1812313.4 2117313 1610633.8 8047984.8 2287983.7 3632328.4 2764779 2445747.1 2887232.7 2343497 2291232.6 2595531.1 2724787.2 3058749.7 2874848.1 2083069.1 2682145.6 3317194.5 3015633.6 3237606.8 2809022.7 2888736.6 3219947.6 2962111.2 1879033.2 3075394.3 3208158.1 1608088.1 1463942.1 2509211.2 3405782.6 3391256.6 2775251.5 3106544.7 3230530.1 1996624.1 3717128.5 3669138.5 2815741.4 2196299.2 2469774.9 2654934.2 3158439.8 3107607.4 3400597.2 2150339.2 2502049.6 2229562.2 2918339.4 3197670.9 2823884.9 2228658 4194892.6 5358000.2 2061194.2 1997845.5 2973838.7 3031876.4 2936869.6 2039503.5 3055204.2 2380889.4 3001035.7 3208762.1 4684464.1 3307754.3 5423262.1 2111832.2 2842063.4 2634863.6 2630288.2 3358872.8 2759608.9 3009852.1 3219408.9 2880940.7 1584051.3 1260039.2 2874234.2 2760473.3 2570742.1 2893924.3 3674896.9 3222001.9 2914769.9 3357869.9 2812016.4 2872013.6 0 2998183.7 2816818.5 3634973.2 3136830.2 3419352.4 2893108.7 2917052.4 4640727.9 916232.2 1686034.1 639188 3527832.5 287.8649_23.2 - - - - - 287.8649 23.2 4 287.9115_120 998936.1 0 462564.8 276815.4 498899.4 434898.2 367281.1 404598.9 0 214007 493266.3 0 0 485193.1 492473.4 0 437802.2 0 0 0 0 471444.7 308217.2 392296.4 328376.8 0 318719.5 340833.3 0 0 446473.7 0 0 264038.6 221348.4 322175.5 391859.4 0 647747.4 571443.6 828849.2 662558.1 478428.2 433233.3 645577.7 548650.7 761908.2 719166.6 467543.3 380644 0 0 0 0 174562.9 439408.8 420093 312502.2 410971.1 473580.6 144642.9 504441.1 426360.5 553218.8 302915.9 527572.7 463637.4 406167.6 559364.3 711724.2 420205.5 691455.3 768078.8 675420.6 77982.7 54916.8 720363.6 554905.8 527396.7 722321.4 469478.9 518723.4 612517.6 512863.1 597257 572493.1 453446.7 711912.7 357956.6 729352.3 465485.3 283312.3 580430.6 607808.4 779287.4 402690.5 705161.4 152153.2 162603.4 246379.1 128113 155050.1 183016.1 445927.1 524725.7 635356.8 526554.7 234507.9 602632.3 569771.4 574325.9 384859.8 716744.5 544956.9 411110.2 679650.5 589429.9 671896 228068.6 263718.5 551350.3 271044.9 492471.3 279168.7 565948.2 509634.4 413946.5 300360.3 673227.4 671147.2 525365.1 710948.1 620842.3 640395.3 852158.1 0 427930.2 307608.3 744825.7 721182.3 245567.5 760935.1 714868.6 614626.7 670878.3 730745.2 252368.5 265380 337018.8 168879.6 164453 162018.5 505646.7 606969.1 98112.8 412796.6 339547.1 544199.5 365633.1 733923.5 482377.5 119358.4 550540.9 672687.2 551520 501266.6 384149.9 773873.4 672864.7 399049.7 687482.7 667927.8 493674 29283.2 217982 426978.9 557220.1 605242.1 736124.2 468869.2 425456.8 358235.4 696433 556840.7 497835.9 506754.7 739101.3 888995.8 259997.8 807347.1 684832.2 450552.1 570924.7 873276.8 862498.9 547241.6 195460.3 102726 308318.6 217186.3 212768.3 166790.6 466108.1 498936.3 418877.4 547093.2 559593.3 423719.5 741472.9 345119.7 537304 556066.5 395013.1 871383.4 782904.6 695023.2 602875.6 347289.6 398812.7 902628.4 778727.3 583034 211163.8 201730.5 656670.3 711921.8 141923.5 385686.4 163385.8 609081.5 309788 699849.3 718266.7 898791.2 146672.2 428269.4 585317.4 725128.5 396406.3 699071 611469.2 460029 836966.2 266314.3 226772.7 175229 852694.4 287.9115_120 - - - - - 287.9115 120 4 287.9407_70.3 281966.5 0 0 0 287722.1 446957.8 311428.9 416197.9 423880.6 78729.8 408537.4 372675.5 414767 329738 271386.2 177892.2 365409.4 291662.8 317327.2 303097.6 263802.1 366155.3 237757.5 116849.6 442842.6 0 0 396840.7 353907.5 311906.8 116587.4 273981.7 219490.7 337293.1 251081.8 376647.6 299046 343190.7 135967.5 423587.8 225582.2 236393.7 384995.9 379840.7 304377.7 181156.7 412351.9 347175.9 396126.6 49240.1 0 75739.9 169584.1 138378.9 300627.4 325140.4 296189.1 253112.4 323568.9 398615.4 355629.5 298365 214066.8 248598.2 270240.6 180635.8 261846.5 320856.7 481154.5 330534.1 413402.5 282020.8 309108.9 287313.5 99735.2 795467 243207.5 315459.8 239747.3 422045.3 342546.5 324261.9 207109.1 317261.9 269744.8 208166 340488.8 251102.3 155646.8 451347.3 415271.1 178641.9 378430.3 325016.9 422766.4 323577.7 248156.7 160081.9 136976.7 0 51566.5 37292.6 50241.7 399835.1 45815.4 417892.8 338954.7 369522.4 509770.7 274181.5 311345.6 459468.2 331989.7 335384.1 285597.9 199953.4 467261.7 296202.2 409009.2 260091 273375.5 399598.2 282297.7 304167.6 252104.8 390675.3 370891.2 202565.4 346888.4 377516.5 254970.9 416916.4 343781.2 385631.6 368161.9 128920 244015.8 189254.1 252781.8 264222.5 361175.1 364145.8 269088.9 277951.1 377781.2 257809.8 63643.8 0 0 180210.9 237404.1 134159 381769.9 375094.5 371948.2 193698.2 425957.4 339872.1 422379.6 322194.1 247634.4 221374.3 241352.1 318045 359286.9 163598.7 398888.1 259947.3 317632.5 276373.8 316124.8 241604.4 244732.5 88206.4 91312.3 317593.8 427472 357595.3 243837.9 426794.2 258511.5 259690.6 383996.2 223086.7 351048.2 434805 355033.5 385486.8 336712.6 162764.8 447553 251060.2 383749.6 513476.9 361428.3 461306.4 28935.3 125291.4 18292.7 0 0 0 355757.4 324743.9 162281.1 363040.5 233236.1 341643.2 225535.1 261648.4 220960.2 409080.9 513104.2 373773.7 332518.2 251177.1 435871.1 216528.4 365928.1 435292.9 268595.2 396194.6 259420 159643.5 459121.1 433730.5 352086.4 352364.9 315604.3 314855.8 385908.2 392405.8 205016.2 346685.3 203927.1 317347.8 344462 408215.7 218722.9 377488.2 268923.3 190486.1 418854.5 165298.3 31327.9 43745 173418.4 287.9407_70.3 - - - - - 287.9407 70.3 4 288.1952_244.9 0 0 0 3152732.3 855128.2 0 521913 296212 392505 1803500.7 744364.5 193725.6 882799.4 777867 577121.3 373576.8 402082.2 874872.6 0 0 0 410052.4 2220360.4 554791.3 639719.3 340347.3 396429.7 509640.6 1122267.3 522239.4 540102.4 430487 0 0 0 3160056.1 1221411.1 328051.2 0 0 452838 398991.6 755182.2 0 0 1126920.8 366955.7 431556.4 152386.3 0 0 0 0 0 800323.4 521212.8 808750.5 738007.6 387599.8 550399.9 585889.4 727762.1 521993.4 931520.3 460291.7 596336.5 675985.7 854585.2 707717.1 842413.1 776349.3 464028.6 424181.9 909495.3 0 0 565400.1 879581.1 0 409426.1 362310.6 577075.4 1068734.8 645533.2 446020.4 585585.3 474031.1 552137.2 665735.7 0 334534.5 609641.6 676695.8 776691 4803917.1 0 0 0 0 1892100.3 0 0 0 511527.3 0 0 0 0 0 0 589300.3 442657.4 3255545.3 0 530391 571487.6 0 563056.3 580464.6 0 0 2893686.8 0 0 0 0 0 658091.3 0 600358.4 579436.9 2563861.2 0 901553.8 658604.3 599698.4 0 0 0 0 584821.3 615836.5 457566.9 497736.6 671758 679729.6 0 0 452136.6 246735.9 0 0 558190.8 361987.2 948564.3 0 838569.8 509691.1 419876.7 1219099.6 332741.1 0 554155 2187183.3 1106554.2 2079572.3 1965365.6 1626257.1 298647.1 208464.4 1161584.9 243107.7 141174.8 1425441.3 1497647.1 513657.4 2103825.9 668180.1 1765267.3 559928.3 889874.7 315022.1 693084.3 1709658.5 2540180.1 542704.4 558726.5 214617.7 329827.3 414823.4 7787.5 0 692440 965148.5 481900.8 551971.2 1551065.2 0 0 402734.2 0 1820398.5 1854973.1 0 507799.8 536962.2 1412555.5 585230.1 540244.4 1424555.3 484946.4 1952773.1 509684.1 633416.6 0 555494 2335363.4 146582.7 653311 709520 0 0 0 0 1548242.8 0 652969.8 400126.5 0 455706.6 0 597827.6 672809.8 526132.2 0 0 118137.8 0 410368 469095.7 245509.4 0 907867.8 0 0 448566.5 0 288.1952_244.9 C07881;C17827 Dyclonine;Hydroxy-gamma-sanshool M-H;M-H Multiple InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N;NA 288.1952 244.9 3;3 288.226_231.3 4164286.1 4065998 3690359.4 3385672.4 5150534.9 4280657.9 2145826.4 3881569.9 4455574.9 13354757.6 7980303.7 4547046.2 5192897.8 3273999.2 4114624.9 3894521.6 4137848.2 5345839.2 6812058.7 9761120.1 11910029.3 5098121 1955577.2 3045697.2 5485351.5 3554744.1 3542865.9 8388105.6 5594151.5 4439224.5 4364295.7 3729056.5 6562979 3819916.5 2730164.9 5282736.2 4509666.4 6624299.3 2405007.4 7735538.6 1264308.1 2847267.4 9743457.9 6554398.1 6911664.6 3840658.8 5514669.6 3209030.3 3384691.9 3079911.4 1701802.4 2598514 4835583.9 5020486.5 5891831.6 5242914.6 9056302.5 6944666.8 3222378.5 6295091.9 8196076.3 9715477.3 3456642.6 7062003.5 8930618.8 5069740.4 1775206.2 2536709.6 5968214.5 7859721.3 9565712.1 6852653.9 3349184.2 5618838.2 3360781.9 3174379.3 1902990 2758392.1 5375660.2 9099113.9 3335284.4 5370294 7323430.9 3557838.3 3290027.2 1359838 3402552.5 2630914.3 4605855.5 4675591.7 2431602.4 3037570.6 3489517.2 2259556.7 5062426.8 4055837 11724302.1 3267124.2 3491557.3 2458623.8 2756483.9 3656768.5 3707032.1 2507598.5 7515749.3 2030970.4 6052108.4 5198199.2 8893411.3 7197297.9 3280220.2 4775513.7 6714263.7 3132506.6 8618534.8 2859663.1 7587568.6 3325440.1 9602502.1 5217754.3 2050855.5 5533980.6 5889915.6 4345912.5 6415953.5 8854782.9 2924323.8 4174623.6 3662287.6 3235949.2 2988706.9 9312159.8 7702575.6 7170354.1 4194651.4 3624739.6 4556824.7 1146364.8 6084208.5 5730357.8 2084600.2 6099349.6 2726272.5 1498484.5 4283937.8 9336297.7 4099827.7 4210896.5 2565698 2578254.8 3425145.1 3205790.1 1943704.4 2375107.7 3977431.4 3831814.5 5324437 4253261.6 3815647.1 9909986.6 3947047.3 3275640 3394081.8 7392732.1 5815448.6 5401232.5 7255553.6 7646941.3 7332182.6 4609867.8 4527486.4 1659576 3513054.4 4727475.9 4284553.1 2437394.2 8041992.6 3687561.3 8592750.9 4875258.4 9676814.5 2757242 4050023.8 5432416 8768434.6 5452981.6 4984777.2 2483418.7 2347997.3 9818809.3 1201805.6 4876791.8 2763339.5 6962559.5 9986121.6 3500093.1 5217098.8 3599623.4 1672079.3 2604332 3278988.5 3306392.5 7924506 8049770.1 2916727 5494352.8 7123791.5 3465244.6 1716926.2 5461141.6 4992947.2 6838108.7 7768635.8 3954461.6 5377158.2 2715841.3 8243550.3 3071126 5178463.4 5614028.4 5789146.5 4965696.8 2992117.8 3430258.7 7122570.8 5305041.1 4862491 1931507.4 10469350.3 4119906.1 5799444.4 8880884.1 6261990 8029147.4 1940032.6 3879314 132902.4 6232750.6 5779515.8 5993924.6 1623400.7 7992716.7 3238560 2709974.8 4169833.3 1185805.7 2826464.7 288.226_231.3 C08285 1016-Dihydroxyhexadecanoic acid;Hexadecanoic acid 1016-dihydroxy- M_[-0] Unique InChIKey=VJZBXAQGWLMYMS-UHFFFAOYNA-N 288.226 231.3 2 288.2262_162.7 345783.9 185245.4 173288.9 150320.2 227579.5 211960.7 221211.9 209044.4 432821.2 245171.8 251970 200883.7 175417.5 134175.7 284633.7 191709.8 262078.7 211039.7 262346.4 217063.2 382184.4 250149.3 132930.2 262264.4 319227.6 236716.5 206242.8 315490.1 156902 267974.3 367789.7 242576 444239.7 213841.3 133982.7 184484.1 265398.8 271526.8 134486 50465 313925.2 127994.2 316382.2 51727.5 201294.5 164995.5 196557.2 239447 177892.9 144917 63345 143877.9 165988 126713.7 179734.1 408870.6 335859.1 288830.6 299366.4 231456.3 228403.8 415281 283060.6 146276.7 182956.1 345711.3 179893.7 276173 213490.2 186551.7 405194.9 120248.3 90333.6 293009.6 137680.6 125297.4 213344 237694.6 206920.2 281305.7 384726.7 295410.4 186037.7 333646.3 96073.3 284533.6 87472.4 228984.3 177882.4 207331.1 92266.7 261264.8 144411.7 181772.6 229262.5 144750.4 261990.2 246800.4 267579.4 133457.4 89231.6 146429.2 207854.9 327516.8 144842.9 268824.3 289891.7 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2473141.4 1685677.5 1275099.5 2495475.1 1574615.2 2083799.7 2595863.2 2339820.2 2086747.3 2988858.6 2180641.5 3525472.2 3744435.9 2059842.8 1053065.3 3157335.2 0 1769471.2 1501577.3 1469324.1 2020332.9 1259468 1571638.5 2931667.8 2424921.5 3037141 3351857.3 2215655.7 4278618 3789548.4 4689708.9 1910388.8 3801575.3 2242357.2 2572482.3 4146875 5184513.1 2673575.2 2108034.5 3388519.4 2624091.6 2683930.5 3292638.6 1674251.7 1795414.6 3009293.3 2066826 4381855.4 1994334.6 2030185.3 2039797.7 2209840.7 4638953.7 2043703.3 2645083.5 2059422.9 3010361.5 1276856 2011427.4 2032566.8 3129221.6 3068946.8 2147483.7 2036277.2 1153675.5 1150801.6 2015074.4 3125856.6 288.8876_112.5 - - - - - 288.8876 112.5 4 288.8956_142.3 616476 1914326 763242.2 722799.8 791205.1 666443.2 863839.5 1193254.2 971090.6 861898.9 861150.3 743164 842090.7 906760 763971.2 851950 935650.6 621671.6 657182.7 786560.9 1167373 1028257 885944.9 742772.5 757184.4 1346626 759420.1 1352937.9 902632.5 1141352.4 660207.4 547644.2 1272807.1 688243.2 685798.3 905934.7 831893.1 601089.8 1182675.7 610721.9 486602.3 780014.3 646507.6 529536.3 614937.1 474745.5 548964 588104.6 604921 565307.9 2153302.9 1618189.7 605444.8 739255.8 692567 881146.6 1027484.1 947126.5 705477.5 764403.3 902914.5 681196.3 587730.4 817789.2 976186.8 960522.7 461689.8 830574.9 991713.3 528717 371577.2 1037776.2 609342.1 621257.4 561956.2 945409.9 453923.4 530300.3 726973.4 677092.8 874544.6 771586.4 706864.9 953493.7 537643.7 455648.4 856529 897095.4 655453.5 1383089.2 717514.1 959535.1 1857617.5 892999.5 941369.5 867935.5 644912.2 1361695.6 842690.5 1991247.5 1886603.6 1015764.5 1361578.1 330774.5 781842.3 955036.9 533448.7 1045211.4 846953.9 652041.8 887670.3 882008.3 806257 421356.6 696119.8 1039770.7 990676 908285.1 870856.7 874179.1 613622.7 652022.9 1075909.7 1202250.2 794959.5 946471.7 532047.1 851474.8 1038685.7 1071191.3 480132.3 862374.6 658882.5 514940.4 902440.6 950513.4 805622.3 783188.4 679757.4 735528 1016365.3 610350.4 914495 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2224343.3 1456743.5 9111236.9 0 288.903_24.8 - - - - - 288.903 24.8 4 288.9089_138.3 4900699.9 1365836.3 1078787.1 822074.7 1335513.2 1143588.4 1213534 1022770.1 1283949.1 1521356.2 986115.7 1438671.6 1569613.3 1154956.7 1320898.6 1288886.4 1388128.2 1274241.8 1712631.9 902717.7 598098.8 1291827.9 788582.6 1453142.7 1351598.2 564791.8 612421.6 1611767.3 1031158 903675 1467846.8 1783424.8 1081352.8 1293049.6 923149.1 981388.8 710656.3 1120599.6 1987121.8 902084.3 2574988.3 1456638.3 1245341.9 1812067.8 1563838.2 1485057.8 2054179.3 627086.8 623481.1 799659.8 998133.9 610814.5 475043.3 502350 1239665.8 1061798.1 328500.3 828220.7 939546.3 706738.2 1086789.5 1617353.4 2139943.5 1490477.8 646032.8 1311909.7 1592724.2 1238092.3 629110.2 1951826.6 1685932.1 680797.4 1796281 1236114.9 674656.2 660825.6 2130914 547523.7 1919642.1 1013860.6 2175598.2 1270426.4 2333616.5 626127.8 2255861.9 542008.2 1395164.3 3094644.5 2224260.8 855248.2 1345277.2 3416291.6 1689457.9 1455963.2 417431.1 2535222.1 683176 589487.8 628409.8 899169.5 414168.7 52229.8 76145.7 1847981.9 1384763.1 1056547.8 1208307.5 1566049.8 649687.7 717874.3 2112105.8 1428161.5 1443296.2 2248896.8 1452669.7 1629532.9 1713896.4 2011280.2 2222785.9 1137655.2 286066.7 1255321.1 2512012.9 117000.1 2294057.4 2680035.3 1051478.4 2030673.5 1186247.9 1052593.9 1721469.9 1072507.5 247509.1 2577940.9 2021249.7 901609.9 1285452.9 142002.4 2116262.5 1929700.6 1224161.4 2129285.1 2045862.7 428234.5 2935010.6 904824.9 679936.6 262696.8 838206.2 661332.7 283784.9 383229.9 793993.4 1094309.6 690974.8 338454.9 385228.6 2404518.5 1811478.6 1721622.5 2499227.4 951923.5 987671.2 307594.1 1786495.7 799330.8 317571.9 1127099.9 2495723.9 992812.3 1333575.3 2011446.5 1328486.3 250135.5 290864.2 2592247.5 2977003.3 1093827 1150436.3 882725 1950271.6 2155621.1 1418029.4 2036324.2 1178662.3 2395559.2 1990746.6 1298494.4 1232541.7 3387361.2 1470345.2 1554508.8 1233064.2 2371072.1 2373370.8 607185.4 283077.7 279848 1327648.9 643842.4 261327.4 176989.8 3327232.1 3405081.3 2212707.3 2406271.9 3241362 2758248.5 1962718.1 1966826.4 1413679.4 1094286.2 1722277.8 546493.9 1630977.9 298887.6 2891378.8 1638775.6 1169665.3 1437032.5 1333320.4 767496.1 665456.7 344670.3 2449865 1370601.5 528842.7 1066216.5 1121517.5 1103590.1 1141482.6 1083963.3 1357585.8 1211854.8 474761.1 1332693 921847 777222.6 731714.5 1062192.3 1432295.6 1356001.4 1082963.4 723783.7 738937.5 1333928.2 1157270.6 288.9089_138.3 - - - - - 288.9089 138.3 4 288.9396_34.8 657046 0 0 0 0 0 523619.9 389828.3 0 4703021.8 0 0 0 0 0 0 0 0 2755559.8 0 2348239.5 0 0 0 603394.8 0 0 2175389.1 0 879892.1 0 355805.9 0 2255528.5 0 281618.5 666529.9 470624.3 0 0 0 0 0 0 4300924.3 0 609103.3 0 0 0 282172.3 0 0 0 0 0 0 0 0 0 684957.8 0 335702.6 0 0 0 0 0 0 1353161.2 0 0 0 0 0 0 1364188.4 0 576729.4 196733.2 0 0 0 99990.9 0 759867 0 645373.5 0 0 0 1002452.7 0 3381774.3 1110610 0 4510042 0 0 0 0 0 0 0 0 0 4511687.6 0 0 1024399.5 1040144.8 846118.4 994182.7 806903.6 4549804.6 3956772.2 0 0 1020411.1 245334.9 483028.4 0 0 334022.9 0 0 182588 1412987.9 406888.4 1478568.4 279744.1 0 0 396082.2 0 1721953.4 0 802843.2 702028.1 0 0 0 0 1252671.6 0 713909.5 268474.3 0 0 0 0 0 1774512 0 324103 592459.3 675956.9 1071480.5 2579447.6 770744.4 1660291.1 902221.8 1218794.1 494965.7 2184204.4 2654618.6 572954.7 1767592.6 169696.6 1290830.2 45363.5 599851.7 937389.1 0 0 0 743266.1 1599027.6 6438938.8 940132.9 876799.5 1053035.4 804929.7 214532.8 2750955.6 662516.5 1231061.8 845500.3 985172.1 551188.4 1158629.2 457518.7 1672779.4 2927536.8 2222978.5 2329929 0 0 0 20003.4 0 0 0 181184.6 2390780.2 0 0 0 0 0 0 0 0 893938.7 0 0 0 0 25589.1 281130.9 0 0 0 3790267.1 0 0 2974218.2 3780353.8 2908610.7 0 0 0 1146809.5 1093691.5 572931.9 0 0 696829.1 1017494 0 0 140964.9 0 0 0 0 1139325.8 288.9396_34.8 - - - - - 288.9396 34.8 4 288.953_184.1 2439668 1324552.7 1978712 1632475 2599934.5 2664097.1 2831510.5 2639488.6 2621641.1 2417162.1 2441364.3 2830921.6 3311226 3080408 3170119.9 2730417.9 3304903.3 2675350 2619705.7 2854086.8 2918247.9 2667950.6 3018983.6 2806357.5 2606998.8 2367791 2234616.1 2406687.8 2624657.6 2117383.3 2699760 2442057.8 1996692.2 2737281.8 2203288.1 2410217.5 2502315 2418895.5 2867675.8 3154142.8 3388054.2 3172376.3 3117475.4 3077792.1 2920249.2 2914141.5 3052864.1 2898423.4 2057039.7 2127527.1 1729249.8 1682834.3 2012361.9 1938059.2 2754792.1 2634233.3 2905144.7 2931127.1 3475085 3000429.3 2853718.3 2651713.9 2579727.6 2481416.4 2699401.4 2847901.4 2574395.6 2828269.8 2873083.1 2917830.2 2467275.1 2542632.2 2737211.1 2942793.5 1883693.5 1778178.8 2968557.4 3038380.1 3100586.9 3067791.1 2508159.7 3118629.5 2616034.6 2998388.2 2539038.5 2752263.1 2584162.7 3022523.4 2854850.5 3112376.3 2699321.6 2606602.7 2647599.7 3108223.7 3011136.4 2638641.1 2554092.1 1827420.3 1660170 1384994.7 1648404.5 1812325.5 1765956.7 2712772.1 2548375.8 2879507.8 2980368.1 2849261.9 3093485 2902049 2955644.7 2761330.8 2957786.2 2821353.8 2662018.6 3014384.2 2797015.8 2769550.8 2858199.2 3000598.8 3022265.5 2816174.1 2983020.1 1953397.9 2876350.5 2943679 3026745.6 2839967.9 2940581.9 2755830.5 2918673.3 2482372.3 2614728.8 2438326.2 2852731.1 2506111.9 2829752 2487776.6 2903415.9 3136277.9 2671934.8 2518765.9 2586065.7 2604806.1 2438481.9 2423927 1644627.6 1442021.2 1359870.5 1746271 2056029.1 1947684 2885825.2 2843174.3 3092052.6 3089467.8 3123194.4 3343589.6 3141703 2779742.3 2889142.4 2704678.9 3011373.3 3046299.7 2724271.2 4012362 2875639 2838379.1 2569267.3 2524550.5 2943432.9 2889864.7 2891642.6 2105482 2020669 2333276.2 2353081.2 2645440.9 2648059.6 2513284.8 2406812.2 2640749.9 2755057 2791734.8 2561002.2 2663624.3 2584216.4 2557553.3 2553127.5 2645281.5 2531758.1 2703816.5 2380184.4 2491492.8 2475590.4 2481889.3 1726968.2 1697781.8 1485239.3 1751752.9 1946721.4 1862756.1 2526599 2725599.2 2647492.5 2558979.6 2638461.4 3191329.6 2982982.7 3252094.7 2903781.2 2953957.7 2875477.6 2804426.5 2985947.8 3138642.4 2733753.8 3136300.4 3033321 2883950.5 2885146.1 3026356.7 2136486.2 2136125.3 2804215.6 2824302.2 2583165.5 2791145.9 2832724.9 2819912.9 2884318.7 2779816.3 2707294.9 2768529.7 2194803.3 2826906.1 2895249.7 2742601.5 2652418.5 2486893.3 2507779.1 2160031.5 2416961.5 1601798.4 1666333.6 1314528 2276947.1 288.953_184.1 - - - - - 288.953 184.1 4 288.987_38.7 694079.6 0 3193146.9 2167089 0 665179.6 448430.3 1544225 1098446.9 3946594.8 0 714167.8 312935.2 402809 334201.5 175605.1 2661215.8 3248281.6 0 245513.9 219879.8 0 592605.9 0 1130452.4 2459992.9 4158015.7 0 1730749.3 0 2423661.3 1075900.5 0 443832.8 1469715.1 0 0 812942.1 0 5914701.9 0 2009571.2 459538.2 1413951.1 0 2357529.7 441057.7 0 1602933.9 2497964.9 0 1171545 6329316.8 6154319.8 599890.4 990246.5 1401425.3 1369137.6 1183510.3 926478.9 1382025 0 865995.7 915135.9 811953.9 934632.6 2296377.8 447008.1 1011425.2 1427261.2 0 934897.3 746303.5 1119660.6 4937431.1 5353137.8 755109.6 656294.6 0 722975.9 0 1073570.4 410997.9 353558.5 890801.4 1129720.3 1111910.1 762008.4 1906206.8 564574.7 2753130.9 0 1007460.2 890186.6 1029883.9 743251.5 574496.9 3182747.1 3160328.3 0 0 3960010 4132230.2 629651.7 0 1560412.4 872587.6 601079.4 0 999337.9 797292.8 1469956.9 709163.1 0 0 599749.2 0 0 977774.7 532040.3 0 0 0 4168631.4 331772.3 1221585.8 0 0 0 0 338219.7 2688209.3 0 0 1414669.3 0 456627.6 0 311060.1 689301.8 0 989204.7 616716.5 0 494734.2 601858.1 4849024.3 4703681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415725.4 0 0 4351194.7 552526.7 0 0 1520058 0 0 0 814986.8 0 0 0 0 957898.6 0 1430785.4 0 0 0 276765.3 0 1078348 0 2504976.2 0 0 0 4264411.6 3964034.6 631557.5 2624340.2 1051077.8 764809.7 1325654.9 979920 1281412.9 0 0 891617.6 999287.7 1184208.8 514823.9 1015395.8 853551.9 785133.3 551431.9 4612315.7 0 1031802.7 5231680.1 5964486.5 1256999.6 702587.1 625369.2 813218.3 405688.8 1018945.7 652530 1061773.1 511695.5 520313 0 0 697158.1 360347.1 589637.5 0 1485164.6 0 0 2515281.9 2048513 0 0 288.987_38.7 C01143;C03175;C20423 (R)-5-Diphosphomevalonate;Shikimate 3-phosphate;Shikimate 5-phosphate;alpha-D-Ribose 1-methylphosphonate 5-phosphate M-H2O-H;M+Cl;M-H2O-H Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA;NA 288.987 38.7 4;4;4 289.0404_23.3 36696734.5 16238927.2 19176470.2 19367279.9 30605252.7 17909540.3 16196523.4 15192420.4 15727778.7 16276673.2 16468397 18010576.4 21862358.2 17646856.8 16339744.8 17256059.6 18675768.6 16899340.1 15003792.2 18374916.1 18873886.4 17568335.2 17845252 17502356 18938822.1 14722804 15175121.5 16950766.9 18975155.8 17234213.9 17516080.6 18033759.7 17620669.9 17282622.9 14849740.5 16946263.1 16865513.4 18176273 15623741.2 19945710.1 22935335.1 16728559.6 18564587.8 29094107.2 25614177.7 23190861.3 30556816.4 30872389.4 16336089.8 16173795.8 23655338.8 15539790.6 15890138.4 12714505.8 18342655.8 22486976.8 21093453.5 21508426.3 22586637 18731806.1 19984879.3 17314865.8 22891151.8 17995762.8 15057985.4 22440882 22291458.5 22376422.7 26899231.5 23423997 16434116 19515916.4 21092903 23511533.3 10707605 12203526.2 22223651.2 25552720.8 22075078.1 22334873.9 29321209.3 24080649.4 28744697.2 21484927.6 20068236.1 19223473.8 20288668.9 17993931.2 17674950.4 18525714.4 15813001.2 22909016.9 17525486.5 17497311.1 21535905.2 17187170 19669960.1 11355784.6 10446120.4 9581813.2 15608417.9 13556798 13435945.2 11593484.2 23093681.9 19043471.5 21514398.7 21194767.6 21429947 21741873.7 20366442 19518744.8 18649445.2 20920045.7 20953045.7 22771144.1 20986566.2 17056600.3 16373995.9 17964663.2 18862495 18988258.3 18018174.7 15701126.9 20396083.1 20394708.8 20455328.5 18782953.1 18267841.5 18479951.6 16880493.2 18947123.6 20341212.1 18978548.9 21752567.6 16901992.5 17320478.7 27188780.7 15790279.9 34893075.4 24455862.4 18526239.2 24693533.1 24184726.1 20193156.9 20689975.7 19661059.6 21874244.7 20635973.8 14976536.1 16077061.9 10080559.6 13947932.4 13094466.6 17321490.5 4594779 22011632.7 18134777.7 27240386.7 24960400.6 17991334.3 23470578.8 22419426.6 22579399.3 18803242.4 23191640.1 22392919.4 24980509.7 11300350.7 23919298.3 22629237.4 19580736.3 20900070.1 17980640.9 11876901.9 22131829.2 24324059.1 15019543.6 17055250.1 22062331.2 21214401.8 20298484.6 17932706.9 24345142.4 19417496.1 20487601.2 17347115.5 17977570.8 23533586.2 24734556.1 21014048.9 22354333.9 23700043.6 18164249.3 17019985.6 16752910.8 21243072.1 19906607.9 12805369.2 13734154 16053562.8 16425144.7 20771199.6 13002259.4 17288055.8 17968906.1 20748387.3 23069709.8 18626390.1 26966133.3 23605689.7 21127246.3 21133227.9 20661328.4 23586721.8 21765013.4 18466706.9 18072254.4 26628132 20480762.1 20544153.3 21883768 17371730 15490817.6 25592298.5 22153004.5 19694465.7 19848825.4 26276126 23553785.3 22947004.8 18376460.5 19985880.7 23987668.7 3559157.4 22140044 18007815.8 13593649.2 17362007.7 25516319.6 17333127.4 15081462.2 19505776.4 15048937 11508682.2 13865108 20545648.2 289.0404_23.3 - - - - - 289.0404 23.3 4 289.0678_25 0 0 4624122.9 0 2690570.9 2058749.9 5919684.6 4847726.8 2961587.9 3087357.6 2266584.6 2376445.5 3174790 4693419.5 3067694.4 3194608.4 2448609.4 3766883.3 1753129 1530398 5093737.5 1478537 5706805.2 5002930.8 1820968 2785106.4 3367732.7 2868251.1 1170401.6 2221706 2389965.6 3991380.5 3065837.7 4050554.9 4018576 2044656 3286476.8 2828225.5 5091765.4 3784230.5 0 1974655.1 2348136.9 0 0 4318348.4 0 5694962.3 3998835.2 0 0 0 0 0 1826844.2 0 0 0 3257083.2 0 3797578.1 0 0 2962895.6 3632093.6 6622204.4 0 4830640.6 2685005.4 0 0 5203056.2 0 2984954.3 1179554.2 1073231.7 5446135.8 0 1971469.1 0 0 2878723.4 0 3225112.1 3480064.8 0 3165451.5 2625305.2 3023308.3 2483959.5 3104773 0 3736930.3 3029638.5 0 2828623 5293263.3 0 2218692 0 0 1578557.8 2337975.5 4783335.2 0 0 2339783.7 3423264.4 2933589.8 0 3411946.1 0 4545171.1 0 3994215.9 0 2707648.9 2599511.6 4882597.4 2164876.1 0 2920910.4 3610701.8 0 3068218.9 4665186.7 0 5399986.3 3528487.8 0 3779332 2187745.2 3743390.2 2214633.4 2564797.2 0 3129372.5 603368 2615118.5 2678330.6 4388036.5 0 0 0 3993228.1 6528020.8 4016249.3 0 0 2078371.1 1254482.2 3498853.4 5651300.8 2828384.5 2417239.5 2747010.5 0 2618160.9 0 1838029.6 1608788.6 6849666.8 5754217.1 4172299.8 2536816.4 2224444.6 3252956.8 2540381.7 2834169.8 0 4666889.5 4774872.1 0 0 0 3395627.9 3473896.2 2071190.4 2390233.4 3219982.3 2058419 4005871.7 0 2674080.8 2517485.4 3341850.3 3698183.6 3551992.3 3737651 4888383.4 3648020 5051250.5 5267182.1 2175687.1 2318799.9 3689841.4 0 3186967.8 1633645 1908771.8 3352712.4 0 0 3060704.6 3573324.6 0 2934101.8 2557228.2 4067986.6 2332059.6 0 2915707.2 2475153.4 3437726.8 5558446.1 0 3545250 0 2207984.2 2695832.2 2413430 0 0 0 0 0 3510934.4 6493299.9 0 4997777.5 3292701.7 5641994.7 0 0 419706.2 0 0 0 3088695.1 0 2637138.2 3870182.3 2436428.2 0 0 0 0 289.0678_25 C11265;C19236 8-Azaadenosine;Disperse Blue 1;1458-Tetraamino-910-anthracenedione M+Na-2H;M+Na-2H Multiple NA;NA 289.0678 25 4;4 289.0871_185.2 0 0 145980.2 124109.2 189076.6 173523.3 165038.9 0 185749.1 87653.2 182040.5 125473.2 305197.3 0 152604.3 143244.9 191933.2 0 178821.9 183556.9 0 171965.8 191850.5 96533.9 187284.8 95973 0 131060.1 128827.8 0 125738.6 178001.6 0 133000.8 115516.4 126283.9 112207.4 211004.2 190407.6 121354 151169 156248.6 166848.5 0 122012.1 81575.6 0 144803.3 110120.6 88871.4 0 0 147315.2 0 136153.1 0 0 154436 126940.2 0 105532 91705.5 0 0 158410 133523 0 151494 140821.2 167912.5 0 207050.4 0 0 183911.7 142070.9 196190.8 0 137260.3 151037 0 134041.1 0 0 0 0 117768.2 143701.1 120742.1 136899.8 123475.4 0 129250.7 0 0 130223.6 0 374216.7 146568.1 0 0 150711.4 0 241961.2 0 0 0 114059.5 155410 52649.8 125591.4 0 0 0 261714.9 0 142652.5 106221.3 184031.3 137223.7 240870.5 186589.8 0 0 0 0 197588.1 151129.4 138152.3 136300.4 147400.9 95563 0 126680.8 0 0 0 127945.9 131136.1 0 117001.6 0 0 0 0 0 0 0 0 0 0 0 0 120173.6 0 0 0 0 0 0 0 0 164667.5 0 0 0 153316.9 0 70330.4 0 140347.4 0 100493.3 0 260529.8 255257.3 0 140034.9 177287.8 121308.6 0 133432.5 0 0 0 0 0 0 0 129469.2 157925.3 0 0 131273.3 0 0 0 168571.5 0 0 0 0 0 0 102852.1 0 116486.1 111539.6 0 157875.9 0 268701.3 115492.7 141896.5 152861.1 144531.5 0 286397 0 122305.1 191754.4 0 0 0 0 0 0 135309.1 0 141119 0 172219.7 0 0 131489.9 0 0 0 0 0 133584.4 116029.6 0 0 0 106021.4 0 289.0871_185.2 C14213 Aurin M-H Unique NA 289.0871 185.2 3 289.1055_63.8 12223577.2 1671995.2 6579652.2 4831834.2 1101817.2 2228287.5 2262721.3 1183397.4 2005366.2 2196269 1971671.4 2259994.9 2113316.2 1319476.8 1329983.4 1346565.7 1282131.1 1103961.3 2259658 2265859.7 2406857.1 1882113.2 2166030.2 1305507.1 1913392.1 6036138.8 2921646.7 3056318.7 2399973.8 1696417.4 1550609.1 1324943.9 2524327.1 1987978.7 1454373.1 2401703.8 1184633.6 1781254.2 1224791.8 1963788.5 1626311.4 2092362.7 1308479.8 1659712.3 1753614.1 1819823.9 1350076.3 1146291.4 10922826.8 7696841 1794376.6 2015374.4 5372383.9 2278123.5 1913347.3 2489246.9 2378440.2 2365089.4 3542310.9 1891727.1 2221573.9 2243816.7 2602811.5 1920649.1 2439977.1 2643711.3 3258303.1 2021551.2 3953394.6 4278315.3 1892157.5 1914937.7 1901144.6 1891904.1 3014455.6 4727125.8 1804297 2120891.3 1299521.2 2246663.1 4207001.5 2298200.4 3555064.2 1047086.3 2228440.9 2697743.3 2170400.3 2687129.8 1801271.4 2864355.9 2772298.9 3351467.6 2094381 1711810.8 1226592 1339063.3 2311505.3 1760953.9 4802666.6 1827098 1843088.9 6849240.6 2762350.3 2104570.9 1584602.1 1032603 2924055.8 1442056.2 1940934.6 1623506.8 2003516.8 1981587.6 2265056.2 1584802.1 2165685.7 2475124.6 2402486.3 1984473 1351933.9 2427640.4 1299974.8 2425059.5 1887910.2 4854937.2 2114800.3 2687663.3 1476850.1 1760750.4 1633046.1 1249680 1677147.5 3750701 3150702.9 2153131.8 1759244.1 3273442.2 2390507.6 1308133.9 2438738.3 1750919.9 1864497.2 2813226.5 1313091.8 2326698.1 2193923.2 2501345.1 9564170.1 7890556.3 2632810.5 1297033.6 11806884.8 6009184.5 1270931.6 1069215.6 3180045.9 882548.7 544122.5 1231405.1 1221182.9 1202867.3 727195.3 1168397.5 1099175 1606828.9 1564762.6 4802801.2 2899166.8 2438729 1387314.6 534696.9 1597004.4 1213972 618432.5 8042100.6 6999810.8 854910.3 1676622 1464069.6 1578611.4 2540878.7 1564455.5 3155722.1 2247255.7 873484.6 1721374.4 1594774.1 2061536.6 1185475.2 1513876.3 1295080.1 1031244.9 1349198.9 1253202.3 1910438.5 3664568 1969217.5 14760046.5 8499079.8 1253093.5 0 0 0 0 0 0 0 0 0 0 85491205.7 0 0 0 0 18894049.3 0 0 0 0 0 0 0 0 0 0 0 0 15812944.6 0 0 0 0 0 0 0 0 0 0 90154510.4 0 0 0 0 0 0 0 0 289.1055_63.8 C19518 Ripazepam M+Na-2H Unique NA 289.1055 63.8 2 289.1232_25.7 15110018.8 8339348.1 7523338.9 7684134.4 24135680.8 9510929.7 12338757.5 10874196.3 17480400.1 47822161.3 39429255.6 12192809.1 15503170.1 14170745.9 12790626.6 10644058.3 14584314.5 15028731.5 27785449 11892761.4 40325788.7 18638502.2 10509129 9958885.2 9705928.3 8670970.4 6313452.6 27841663.5 17212815.5 31409188.1 14513694.5 12602206.3 10270612.4 40812126.5 10277322.1 10658633.1 10579944.5 8291479.8 10207227 14982408.1 9624109.3 10046664.2 13326786.7 19377410 78228470.9 11476088.2 18918845.2 18785635.8 6864974.8 7027898.2 9407712.6 5245738 4698909.6 3244305 23597689.5 10284629 23616960.9 18440650 18443920.1 15251688.5 12278685.7 40801079 8515216.6 19507953.4 8333502.8 42671446.4 8104688.8 20669684.1 33384765.1 47426015.7 31352500.8 14690624.5 19439095.2 44643412.7 1762611.4 2222483.1 10896060.1 28907608.4 6771255 20108795 8179660.6 28364200.2 26650288 17682983.5 12897383 4053748.3 25783783.4 18430236.3 13914589.6 19570377.8 7310721.4 5729262 9750832.7 30922434.3 22365889.9 3527694.7 26482734.9 0 0 781346.1 5816265.1 3293155.7 3276790.3 6888829.5 20315874.5 10252821.4 33461255.1 9628521.9 17656049.7 25620151 18999150.8 7515361.9 20189444.9 10405260.8 75862774.1 30843209.3 12093487.8 11061179.8 12883273.4 13496085.4 6554547.5 11487679.8 9785848.8 3878318.6 40306490.3 26311173 11573674.1 7713594.7 29545944.3 15219649.1 8061842.1 32606680.4 15730339.7 9101700.4 11621559.5 17551247.3 19524949.2 28518879.8 8173599.8 20494714.8 16558342.8 36806148.1 9258729.8 11606046 17434934.5 26451239.5 9937877.1 13233778.9 12369815.9 2583488.1 5570932.3 1859131.2 19389841 8798307 39575528.4 7962507.6 5620257 12977575.7 14307182.6 7441551.6 10782427.6 16028236.8 15765552 32029940.7 18032952.4 52762345.1 21214789.7 15098518.5 5717249 5387121.9 28620119.2 8426088.2 11419053.4 5272949.9 2668409.4 33112667.6 28711553.7 7982891.5 45522666.2 15211904.7 12837198.3 29231201.7 15924309.9 28051783 17983744.5 9962687.8 14962500.3 9757715.3 48867764.8 26380241.1 12283021.6 10078696 29227566.5 18911153.7 22454271 10230740.5 5897703.8 4657201.9 2684572.3 3931460.7 3210781.4 2173251.2 19380511.6 11505188.9 19097646.2 14177821.3 21382470.9 19612917.5 14969132.3 9239607.4 13266346.1 20099486.6 12965807.6 13104183.7 16623795.2 18623136.8 30803213.3 38739765.5 14267709.7 21140561.3 41087078.3 28264440.8 4734069.6 5714277.4 25179909.8 23800870.5 54456728.1 10758546.5 33130720.5 18600006.5 56292397.7 15318826.5 13355165.4 16196628.4 804834.8 20953886.8 9352104.5 15962264 10982891.2 12234462.6 3288731.9 12059337.1 20096702.7 3299422.3 955779.6 2741084.8 5629407.3 289.1232_25.7 C19490;C19607 trans-34-Dihydro-34-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-34-dihydrodiol;trans-56-Dihydro-56-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-56-dihydrodiol M-H;M-H Multiple InChIKey=YZIIKMBFHLJAFT-MQEFSVKANA-N;InChIKey=SGVWCDYKBWRHKJ-YLBUIOQXNA-N 289.1232 25.7 3;3 289.1294_21.9 0 0 0 0 19434521.8 2083191.9 0 0 0 0 137004.6 0 0 2437457.1 0 0 0 6559650.9 0 0 0 5735543.8 0 0 2257104 0 0 0 0 0 0 6494215.7 0 0 0 0 638615.9 1548757.8 0 0 0 0 5038468.6 0 0 0 641817.2 0 842080.5 2162155.5 0 0 2913082.9 0 9099282.1 0 21137.7 0 0 0 0 0 0 0 0 0 0 0 6797210.9 15248535.8 0 10613757.5 0 0 0 0 5894053.2 6091862.3 0 10466204.8 0 0 0 66739.8 29947.9 0 0 0 0 0 0 0 0 0 0 1750459.3 0 0 0 0 1195899.4 2228351.1 1224760.7 1188103.7 1183012 0 0 0 1938984 1220461.1 1236467.9 1186272.1 0 2006498.6 0 0 0 1162774.1 3459407.5 1264648.6 1848922.1 1223248.9 1241625.9 1256815 0 0 1363080.5 1237524.8 0 0 4884554.4 0 1252838.1 1249406.3 0 3073285.2 0 1279831.8 1346716.2 1136095.1 1177633.8 1979026.2 2377619.6 1199838 1200194.3 1174993.1 3390569.4 0 0 513300.9 531982.2 0 497856.7 513044.8 0 470194.4 482313.4 483867.9 1615673.7 1111976.1 481129.7 492776.9 0 704856.5 1024827.6 526429 0 651180.8 513248.6 528664.4 0 5723327.3 0 506937.6 639701.2 19758102.3 0 520559.3 0 968279.3 525509.4 500591.5 9687233.2 0 0 0 0 6024698.6 0 456746.7 0 0 500175 666960.8 0 496770.8 520368.6 521473.7 511061.2 110997.4 3514948.6 173930.4 57747.1 0 125021 91688.9 115262.5 448942.4 10569971 0 125112 1917934.8 0 0 0 0 13813660.5 0 132767.7 887630.9 0 0 104842.5 105948.2 10952474.2 0 0 0 66229.5 109510.1 0 385122 801303 0 67934.4 292445.7 1302960.9 0 112737.5 10479628.9 131359.8 501110.2 111620.3 98809 122834.6 121046 118020.2 289.1294_21.9 C01965;C10734;C10735;C10896 Trimethoprim;Pteleatine;Ribalinium;Benomyl;Benlate M-H;M-H;M-H;M-H Multiple InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-N;NA;InChIKey=RUZDYQSFFIVRRP-UHFFFAOYNA-O;InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N 289.1294 21.9 3;3;3;3 289.1807_98.9 0 303826.8 209758.7 265047.3 0 0 0 0 684749.3 237195.2 131942.3 286210.3 0 173165.7 43491.6 75552.3 103469.9 203443.6 0 33738.7 113320.8 66000.2 96648.3 0 288424.3 272706.3 282950.2 70988.2 72358.6 40412.8 187612.5 0 216216.9 0 387416.8 91125.1 132651.5 236397 7292.1 0 370406 266769.3 48590.9 0 0 0 35652 14681.2 126716 144365 223677 404772.9 196058.4 84674.8 352432.2 97967.8 0 67260.6 60379.9 0 59867.9 0 40087.5 339927.1 85989.2 72892.1 0 0 86377.1 0 0 0 0 0 134393.3 284685.9 0 0 243904.7 0 102397.7 74538.4 0 78287.3 412023.5 45653.6 364412.1 0 0 0 55585.9 0 0 0 71083.3 237756 365201.3 183661.9 186368.4 224780.3 318500.7 125742.2 118892 153045.6 107214.1 100117.5 306852.2 0 109270.3 250246.3 60729.9 385109.1 0 50729.1 0 0 247873.3 27747.4 84156.6 134079.1 0 136119.7 0 170412.2 0 0 133844.2 0 52740 0 0 0 45954.9 481588.9 0 0 231601.7 0 147077.8 123770.9 0 0 0 0 0 0 116124.1 196259.2 289346.3 234765.9 86216.4 99690.2 190562.4 0 109209 0 0 113418 105053.1 123331.5 0 0 70051.5 136200 0 225032.8 0 160599.8 201685.7 0 99170 114487.9 0 57823.1 63735.2 0 0 112292.9 0 157791 169115.4 0 150397 0 0 0 710282.5 136778.6 0 0 0 0 315292.6 0 560496 149543.7 155497.9 98574 241725.5 160582.5 173392.9 110747.3 221554.4 644661.8 0 266465.4 0 85500.2 0 0 0 0 0 0 116787.6 0 70521.1 0 125085.6 0 130212.9 0 137983.9 87650.7 564676.9 145786.7 0 100680.4 81018.3 0 0 0 135144.9 70455.9 0 0 0 0 148619 84485.7 411596.9 143805.6 98085.1 121202.6 197293.8 236932.1 0 289.1807_98.9 C14043 ML-236C M-H Unique NA 289.1807 98.9 3 289.1939_232.3 1194107.4 0 658905.1 583229.1 1516745 430782.6 0 742811.1 683064.5 2719147.8 739003.3 332143.7 1080531.4 345145.5 643118.4 942401.2 961969.4 1736617.8 965478.6 4314361.9 6557199.7 806808.9 202895.1 731067.4 1643603.1 763304.1 569483 758292.5 941881.9 1613820.7 1369559.6 582771.3 2416501 1664966.7 695727.8 1030838.8 1544159.7 843479.5 644646.4 1515978.6 0 531071.8 2596171.3 1273661.7 982999 328512.4 2064722.4 196676.6 503038.2 477118.8 362119.6 288004.5 1024868.3 911595 71813.9 866376.7 3107724.6 2619757.9 692959.1 1377403.1 1718989.2 2128974.8 443251.7 315672.5 1370551.3 3276981.8 0 303481.8 1919306.7 3601388 1104453.4 3051852.7 355864 2105949 877384.4 828597.1 100500.2 255374.5 1563208.3 2730224.4 647820.7 893066.4 1124102 109286.6 369193 0 939778.3 174724.9 1024584.9 1539810.6 27756.9 442394.1 304437.2 573229.8 665679.8 548537.7 4352034.8 888134.1 417286.3 113238.3 482641.2 541996.2 557827.8 295772.8 5667030.8 922290.9 1629124.5 685443 3187923.9 3356660.8 335237.1 419754.6 931583.4 565049.9 3574610 508320.1 1612523 546679.6 2276011.3 811295.1 0 1307670.3 913294.6 545708.4 2330007.5 1518628.3 1582643.4 491268.2 759419 704129.1 179246.8 2854463.5 1637203.5 694650.7 423808.7 501406.1 563873.9 0 803271.9 2177775 346300.6 896893.7 0 0 493174.3 797311.7 642528.5 670729.1 334803.8 368781.1 820063.3 507906.6 973506.7 740790.3 5687771.5 537091.2 979885.9 728082 580500.1 1699020.4 316533.9 186237.8 1335114.9 3142621.7 642638.4 2772310.9 2707850.1 1678426.5 290169.3 587974.3 905242.7 57018.8 0 610628.3 538365.5 0 2666373.5 618313.9 1740453.4 678514.4 1184031.6 146375.9 526244 1362058.6 1982867.9 521817.5 941092.4 0 0 720771.9 0 748912 869888.1 2497747 1287239.9 0 1264749.5 938967.8 234523.2 196469.8 439035 426852.6 893461.7 1582321.9 102539.4 831692.9 1694995.9 486213.2 645176.8 1439308.2 14688.6 766961.7 2187748.8 0 849674.9 386527.9 2729864.1 899225 865813.6 283927.1 2806470 988844.7 285671.3 392488.6 1887227.8 239031.9 0 682858 1534164.5 0 2610705 0 4143233 1834615.7 0 535515.5 0 706744.1 3298403.7 1369446.2 0 820847.5 0 630341.8 0 919805.9 0 289.1939_232.3 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M+Cl Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 289.1939 232.3 2 289.202_145.3 0 0 49071.8 25313.4 0 104416.7 0 0 97649.7 437644.4 88626 0 0 0 0 85262.3 0 125935.7 0 0 141196.7 206112.1 40481.1 0 150411.8 61230 103517.3 125696.6 184991.1 139855 36049.3 0 68371.2 45652.9 76237.8 0 130621.1 68844.9 15651.6 0 0 72268.5 307524.3 82982.3 0 0 0 138300.2 0 0 0 0 260264.8 56426.7 0 0 0 67488.9 0 0 0 0 0 35374.9 0 163343.8 0 0 0 89290.8 0 169430.7 107917.5 119218.9 0 0 0 0 73464.8 0 0 0 0 0 0 0 0 0 33901.8 130040.5 0 0 0 0 0 0 164226.9 0 0 0 54924.4 128696.6 0 0 0 0 0 76371.3 102402.4 78292.4 54753.5 112340.3 82477.5 0 85266.5 0 95394.2 0 0 93551 404217.2 104902.2 0 0 65027 117069 0 0 0 0 0 82746.3 69997.3 89470.2 0 0 0 0 0 57817.3 0 98199.9 0 0 91979.9 103954.3 0 0 0 0 0 0 0 0 0 0 0 0 0 75242.3 85322.3 80306 0 63224.2 57205.5 334370.2 0 80601.2 99690.4 0 0 71696 0 0 0 0 91319.6 0 87974.8 64860.8 205491.1 0 439183.7 0 110034.7 60649.9 0 0 0 0 0 0 124722.9 139330.2 80868.9 25829.5 0 0 51225.7 0 0 0 0 42617 244919.8 99404.9 0 0 0 0 91258.1 110646 38245.5 0 0 0 68351.4 0 0 0 41730.5 0 0 0 104662.9 49222.6 0 0 0 0 0 138751.5 78601 0 470304.7 0 246606.1 38404.4 0 0 105232 107429.4 0 0 0 93574.4 0 289.202_145.3 - - - - - 289.202 145.3 4 289.2175_225.6 0 544687.9 1041304.5 866431.2 0 763702.6 0 657288 0 1414040.3 1124665.4 1030776.4 0 0 887605.9 1306226 489586.4 1405624.4 0 1401689.6 1103753.1 710240.8 2875792.9 0 384220.3 1032798.7 943776.5 0 903797.2 939335.2 826663.5 1264337.3 0 0 699860.6 1454025.4 849872.4 576169.7 344398.2 0 0 399785.2 2918629 768873.3 0 336038.5 708181.4 767270.3 755151.1 755156.9 735971 605258.5 864355.7 867756.8 847828.5 0 0 1497325.4 0 0 0 0 0 415504.8 0 0 0 0 0 0 0 0 0 0 851868.8 954336.4 0 0 1563637.4 0 0 682326.4 0 723559.1 0 545933.9 0 344092.2 0 0 0 0 0 0 793813 1361910.6 2686813.2 691446.1 793302.2 519765 793634.5 398431.4 394847.3 122605.5 0 0 1103709.6 539806.7 0 0 232134.4 3208082 0 0 0 0 794615.5 0 0 310812.5 891617.4 543426 0 255811.4 0 0 0 1050949 0 0 0 0 0 503523 1908962 0 1742586.4 0 1584088.6 0 1807102.5 0 0 0 1552071.5 1474973.2 665445 961899 0 518588.6 371527.8 1093359 0 298822.5 0 1942705.2 0 463323 953097.7 0 536179 529961.7 0 0 802990.1 0 0 1416477.8 798353.9 0 0 1210451.5 0 985333.8 665248.2 0 0 1567386.2 0 1879876.3 1691016.2 0 1738758 0 381484.8 621528.3 0 870133.7 0 512206.7 0 0 103571.1 1894307.8 4189934.9 1392753.8 256513.4 428601.5 460131.1 810454.5 237666.7 324200.2 2070013.1 3244772.8 811851.7 1084576.7 0 1223570.6 0 0 0 0 482791.4 0 0 0 0 0 0 284435.4 0 0 503232.7 755335.5 0 0 0 0 0 0 0 0 621240.3 0 551827.9 0 0 0 0 0 0 2035081.5 0 671555.2 2496388 980757.5 0 289.2175_225.6 C00523;C01986;C03917;C04295;C04373;C05293;C07635;C14210;C14631;C14932;C15326;C15442 Androsterone;3alpha-Hydroxy-5alpha-androstan-17-one;16-Oxosteroid;Dihydrotestosterone;17beta-Hydroxyandrostan-3-one;Androstanolone;17beta-Hydroxy-5alpha-androstan-3-one;Androstenediol;Androst-5-ene-3beta17beta-diol;3beta17beta-Dihydroxyandrost-5-ene;3beta17beta-Dihydroxy-5-androstene;Etiocholanolone;3alpha-Hydroxy-5beta-androstan-17-one;Etiocholan-3alpha-ol-17-one;3alpha-Hydroxyetiocholan-17-one;5beta-Dihydrotestosterone;Epiandrosterone;4-Androstenediol;Androst-4-ene-3beta17beta-diol;5-Androstene-3beta16alpha-diol;3beta16alpha-Dihydroxy-5-androstene;Cetadiol;11beta-Hydroxy-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one;5-Androstene-3beta16beta-diol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QGXBDMJGAMFCBF-XYQQMQERSA-N;NA;InChIKey=NVKAWKQGWWIWPM-ABEVXSGRSA-N;InChIKey=QADHLRWLCPCEKT-LOVVWNRFSA-N;InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N;InChIKey=NVKAWKQGWWIWPM-MISPCMORSA-N;InChIKey=QGXBDMJGAMFCBF-QRIARFFBSA-N;InChIKey=BTTWKVFKBPAFDK-LOVVWNRFSA-N;NA;NA;NA;NA 289.2175 225.6 3;3;3;3;3;3;3;3;3;3;3;3 289.4317_188.4 0 492786.7 0 0 258671.8 316091.4 408032.3 326895.6 403743 373103.5 0 401488.1 0 0 0 341619.1 0 295329.1 0 205671.1 996425 319258.2 171416.6 0 0 0 0 0 187874.8 266812.9 221460.3 178706.5 0 177071.2 274026.8 0 158227.6 260444.5 317128.7 250392.7 366742.8 348764.4 325197.4 358871.2 235437.6 346739 300816.7 311045.7 1147062.3 407602.1 270182 121332.2 0 0 115881.8 137378.2 568577.2 327992.3 241592.4 427755.5 271606.8 0 183374.4 388568.4 805873.2 0 362389.6 471211.5 174256.2 572865.1 396571.8 201261.6 365814.2 133885.3 0 0 231115.8 301841.3 129069.5 342823 259475.4 250272.1 162873 326792.6 430350.3 343149.1 252376.5 340798.8 370617.7 398572 242921 199165.6 240519.9 431761.2 401145.6 292974.3 289223.9 411386.3 1178413.1 0 0 0 0 377405.9 166142.3 284046.9 310985.5 329119 444733.7 337733.9 592031.5 321563.5 488024.8 204373.3 531726.5 552125.1 233245.8 0 297316.2 375847.3 152861.8 0 219883.3 0 249505.5 0 0 319393 279231.8 483047.6 423728.8 103522.3 271609 70456.2 203393.6 111751.4 402408.6 494879 494111.5 0 288320.6 407536.6 251456.1 272104.1 232254.3 177848 0 65746.6 0 0 1266667.3 0 280955 168840.9 424881.5 214789.7 388538.1 0 273563.9 0 191299.2 193088.8 0 197459.7 0 514592.7 158481.6 340697.3 100373.6 585073.9 344415.8 384316.5 316413.6 0 0 338175.2 0 172512.5 0 216402.2 0 249203.9 245911.5 292225.4 285222.5 410282.2 170537.9 318767.7 312313 358899.8 405403.8 206595.5 361308 356239.8 337234.8 385870.7 0 521648.6 467759.9 0 0 415344.1 279861.7 53996.1 358202.7 346610.5 443127.4 443244.6 406771.3 510237.1 332237.4 22121.2 317533.6 402063.7 479567.1 446787 212180 498887.4 408582.2 483492.2 422713.6 255135.3 0 11440.9 204987.4 131187.3 126023.6 460677.1 497417.3 503997.2 460367 0 227309.1 392179.3 974477.7 516523.3 119589.5 0 269961.8 339414.9 293303.5 167810.6 175771 471781.9 327331.2 581565.6 71052 289.4317_188.4 - - - - - 289.4317 188.4 4 289.6241_41.4 531423.4 2704522.8 2220933.8 3731084 510170.9 413797.3 996226 328773.4 0 278679.9 1869386.8 843486 1024883.4 1576420.4 309198.7 964494.1 470453 1763189.8 1544264.7 308169.2 664426.7 0 1164691.7 870978.1 135194.9 0 0 790787.2 0 1428244.3 596531.5 0 0 746609.9 229109.8 0 789893 626741.3 934967.2 440476.5 0 680265.2 1479959.2 0 1491250.8 1299536.2 534385.1 0 0 0 0 2291178.6 0 4988178 1211243.4 0 0 0 652438.7 503470.6 922845.3 1116530.5 0 0 1229384.5 695017.1 0 738322.1 681668.6 1331751.9 1124141 519078.7 680436.9 539022.1 0 1133388.7 820063.3 733226.4 502193.3 570411.7 1865870.9 694341.6 644908.9 810100.5 0 0 0 750386.7 465843.2 670335 1227333.2 1870945.2 889492 481507.8 662229.8 533341.4 561417.2 2007292.1 2246258.6 0 0 0 4075462.1 400396.4 1206165.4 888811 149048.4 477410.7 420160.9 419919.5 717716 1610131.1 1386682.2 0 801539.3 675960.8 2283790.1 618449.5 1058394.7 2186515 1117156.5 621084.4 133931.7 0 805317.1 400375.7 0 0 812204.7 250165 1262016.1 1090890.7 688830.3 1039088.6 567297.8 1475576.9 854064 0 562421.3 581425.8 485535.7 1402031 891877.8 422940.1 651742.6 969898.9 1863923.3 942185.7 3348926.7 0 2175309.5 0 0 908877.5 1543607.7 1318712.4 381761.9 914199.5 655382.4 110887.9 389392.7 1723635.3 338355.4 402159 1227792.1 3411441.2 0 0 1213371.9 974386.1 774597.2 737007.2 644328.6 0 725539.9 1227697.4 0 272117.7 384744.4 1797472.2 408034.4 636539.5 1371223.9 1530206.7 2119551.8 283337.7 0 1055341.2 863726.9 179910.3 210703.5 397596.8 0 1546850.7 0 962973.8 2451698.2 1031527.2 0 3467549.4 3350826.2 0 0 0 429899.9 0 693117.9 745005.9 864720.5 1202959 987983.9 566126.4 0 0 925159.6 324990.9 2087020.7 1295227.8 1023292.1 1255865.8 737219.1 531283.8 0 0 0 709366.9 1309206.6 1490668.9 1040338.2 847102.5 1023921 1341375.5 432438.3 0 0 217166 863474.7 1503555.4 0 220819.2 447628 0 831608.8 166191.6 0 658084.2 636267.7 289.6241_41.4 C00413;C07544 Streptomycin;Ergotamine M-2H;M-2H Multiple InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N;InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N 289.6241 41.4 4;4 289.7577_35.7 0 2761216.1 2252366.7 2822258.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4200708.1 3520000.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3240609.6 1354488.3 3296870.5 3999368.9 5607632.2 5287397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4054458.3 4489445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1948574.8 2037049.8 3404010.5 4761846.5 2469894.1 3146341.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3055257.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341721.5 2724180.1 5641416.1 2147398.5 4111265.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4088199.7 1195550.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2421113.1 3509309.4 3402606.5 4448541.7 3197091.3 3684265.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4071339.5 3879403.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1858452.6 1822199.7 1636074.1 0 289.7577_35.7 - - - - - 289.7577 35.7 4 289.862_23.2 2969203.3 932656.5 1125776.2 1492836.3 3561339 3205129.8 4010801.9 2529238.9 2354127.5 2263396.8 3492287.4 3278295.1 2714478.1 3438429.9 3028752.8 4509196.9 3574218.6 2503324.6 2286347.4 2716097.1 2865007.5 3321912.9 4017608.3 4522178.5 3093234.2 1461151 2823787.5 1679066.2 3272317.8 3698436.9 3673570.5 2943980.4 2696557.3 2091322.9 3246895.3 3136488.9 2419086.9 4231816 3020786.5 3309050.4 3890949.5 3098672.7 3682499.6 2694806.2 3027277.5 2731022 4022905.6 3242498.1 1484807.6 2716492.8 2128205.2 1441829.5 1809899 1224742.4 3053485.4 4396533.7 2286061.4 3147059.9 3706313.4 3731869 2723342.7 2897781.3 3331919.4 3283052.4 2932507.3 3268740.9 3903337.8 3394355.1 2424241.1 2850998.1 3415994 2552735.9 2764911.1 4271563.2 1585019.7 1603928.8 2596130.7 3434389.5 3163620 3795068.7 2519182.3 3904376.8 2489499.1 3462792.1 4698005.9 2711427.5 2579977.3 3151832.8 1843051.1 2592673.5 3369081.4 2905763.2 2863591.7 5175956.9 5068215.4 3084951.3 2090991.9 1858746.1 2473702.8 1761407.7 2737217.1 2410175 1881243.3 3322876.3 2941829.9 4233820.2 3299930.7 3171385.9 3625656.2 2492823 2565803.8 3185702.1 3882490.6 2214247.2 2325307.9 3211847.9 2946029.6 3861167.1 2880555.8 2675930.1 2512220.9 2603734.1 3699686.2 2007927.3 3026372.4 3297038.2 2478308.2 2354920 7994721.4 2404356 2550276.5 2749521.5 2326398.7 2493878.2 3138945 2724052.8 3145895.8 0 2326134.3 2338572.1 2530232.7 3029552.3 3178140.9 2417742.1 3181328.8 3319365.3 2791321.5 3236742.4 3089797.5 1594709.2 1796237.2 1978767.5 2739982 3080899.1 2434001 2509135.6 2549127.6 4404434.9 5001653.6 2560977.4 2262906.3 1913664.7 2970661.5 2673748.4 3448760.6 3569410.7 2234428.6 3978697.3 3252594.4 3732421.4 6735620.9 2921883.3 3345840.9 2392677.2 4119260.2 2828736.5 2674441.3 4118684.3 2563339.1 2731107.2 2710020 2882301.8 2713314.5 2887329.3 2185876 3172356.7 2923343.2 3533504.9 3205049.6 2544474.2 2836334.7 3346975.2 2497472.2 2192100.8 2797260.9 2854078.1 2147963.4 1811549.8 3636842.2 768360.3 1948233.3 2204503.5 3576088.9 3858785.8 3878999.3 2637597.4 2836921.7 3867091.2 2835917.2 2767943.1 3434541.7 3550674.8 2710961.5 3537855.8 2711959 3262271.5 3087643.7 4729579.6 3269120.7 3104373.9 2841418.4 2675283.5 1847264.8 1405631.3 3578335.8 3223071.1 3816513.9 3737049 3500524.6 2777610.4 2222382.1 2053813.3 3031457.3 3160254.6 0 2436833.8 2371148.4 3273019.9 3553083.7 3197271.1 2786820.6 2653759.9 4669932.9 3899302 1519970.6 724135.1 3445113 289.862_23.2 - - - - - 289.862 23.2 4 289.9368_20.2 0 0 99851.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151375.4 99963.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146789.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45428.5 0 0 0 0 39387.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192293.7 0 0 0 0 0 0 0 0 0 0 105314.7 0 0 0 0 0 0 0 0 86192.3 65102.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104634.6 0 0 0 0 0 0 0 47286 0 0 0 0 0 0 0 229250.2 0 0 0 0 0 0 52229.2 0 0 80480.4 0 0 0 0 102680.9 0 0 0 0 0 0 0 0 0 34134.8 127009.2 43292.3 64625.6 73206.2 385682.8 46809.1 43556.1 69969.7 94739.8 17445.9 0 59306.4 5379.6 40037.7 26989.4 0 4248.6 0 0 354183.5 0 0 0 0 20155.1 22806.5 0 51398.8 28558.8 28470.9 0 212716 279079 16938.5 0 783466.7 0 0 0 0 289.9368_20.2 - - - - - 289.9368 20.2 4 289.9562_57.6 0 0 0 0 0 342009.3 433689.6 349848.4 0 149430.9 0 341737.7 275801.2 323510.1 179397.3 149536.1 275472.8 0 0 198799.2 174081.8 0 260335.4 0 342687.2 0 0 0 0 0 139987.8 141363.9 0 0 0 282547.1 208872.6 270181.4 252678.1 206650.9 248257.7 213209.2 385374.5 348443.4 145169.5 258756.3 412295.8 451204.4 0 0 0 0 0 0 217892.2 270885 167056.1 138654.5 145564.6 248111.6 318510.4 0 236871.4 0 0 278593.9 0 220264 360426 321390.9 0 0 0 188604.8 0 0 175135.9 340114.3 131641.5 239266.5 0 157228.8 570270.5 353367.4 388065.4 197440.9 255757.3 391735.9 329881.3 217504.8 245481 0 0 350933.3 313078.9 281945.5 0 0 0 0 0 0 0 347236.1 0 242966.4 340242.1 328334.2 614561.8 240131.5 0 192367.7 281395.8 290164.7 216572.1 249356.2 294677.3 316860.1 197745.3 234314.5 138558.7 363868.1 222013.3 0 298317.9 201110.1 207429.2 332285.1 274351.4 287084.5 412003.4 0 244390.3 106262.8 93254.1 0 338871.7 323275.7 371409.1 210964 133713.5 0 0 229083.4 0 252079.2 0 0 0 0 0 0 0 240082.6 111861.7 0 266766.6 0 0 300889.4 0 160162.3 319833 273279.9 296245.3 173129.2 0 0 429086.2 412531.3 201315.3 295587.4 145757.2 0 0 210237.4 378028.6 365141.8 216876.5 0 0 0 159988.8 318314.1 0 417986.6 0 141074 260310.2 0 316791.5 222926.8 0 0 0 313109.1 0 0 0 0 0 0 238383 221541.8 284791.9 438822.8 239688.6 278762.1 227937.1 224396.6 329745.1 357889 204509.3 184649.8 0 649755.4 227467.6 363605.2 285699.2 253660.8 225409.2 231745.2 0 0 196453.2 240078.7 0 0 0 260668.2 0 0 157339.7 412456.6 204235.5 0 308919 218627.7 0 212740.2 331439.6 194100.4 211410.2 0 0 0 0 289.9562_57.6 - - - - - 289.9562 57.6 4 290.018_24.5 4003062 2289665.6 2661718.5 1970037.4 4024129.9 2614547.9 3526631.3 2975587.7 3910647 2522899.3 3698686.4 3094128.4 3262354.9 2622875.2 3804096.8 2450845.8 3285079.8 5141997.5 2280383 2805601.2 3084734.6 3243861.9 4514575.5 2100186.6 3770474.7 1962504.2 2810937 1947448.9 3596026.2 2641891.7 2713564.2 2925613.2 4322047.2 2605827.7 4033168.3 4933494.7 3404772.4 3186082.1 2277029.5 3227100.7 2695743.5 2631061.8 4243791.6 2467564.6 2298144.4 2667143.2 2775795.2 2221396.8 1873964.5 1823102.8 2377286.4 1680186.6 2542311.9 2426050.6 2609191.3 3211471.1 2981290.2 3228031.6 2707754.1 2558869.1 3552967.1 4755686.1 1960154.7 2264851 2792591.6 4308033.7 3315673.7 2068277.7 2632222.8 3084677.4 3807455.6 4768585.8 2634683.3 2516189.3 2348412 2207680.5 3156839.1 2771288.4 2154133 3919099.1 2460650 4570519.8 3909657 2006224.8 4194282.5 3222205.1 3228950.9 2762100.7 3207209.9 3051995.7 3912505 2160821.9 2219832.9 3868666.8 3209576.3 3496656.9 3280414.8 1842814.1 1958500.1 2533416.9 2600981.4 2007029 2352358.3 3732131.6 2484513.9 2689905.9 2888203.7 2817895.8 2451266.8 3401286.7 3024256 2586739.7 4926102.5 2364733.5 2299496.8 2212437.8 5172290.3 3032085.6 2417975 2083627.5 3986057.2 4134305.6 3470369 2294139 2713433.5 3340103.4 3946655.7 3555046.4 2670508.1 3746339.6 2622783.4 2597690.8 4043385.3 3043266.5 3795696.8 3757744.4 3228201.2 1442217.7 2892619.1 1893103.3 3000502.9 3442356.2 2924824.3 2151328.5 4492334.2 3040950.2 2537955.4 2477162.4 2079772.5 2112465.6 1683656.7 1133996.1 2817000.8 3899283.5 2918018.6 2363465.9 2922573.2 3645368.7 2251814 3190406.6 2850153.5 3681284.1 3221248.8 3446682.3 2479797.9 4419279.5 2841734.1 3538096.7 4592575.1 3369560.8 3233223.8 3315433.2 3989150.5 2021630.5 2054360.8 2638329 2602530.1 2763872.4 2190143 3858699.8 3736829.9 2494843 2466149.4 3950057.3 3498401.8 2971536.8 3172522.3 2289638.2 2584980.5 3349871.8 3213551.7 2847355.9 3884640.7 4884718.6 3083116.2 2297565.4 2927619.8 2573245.6 1921821.1 2060395.9 2603621.2 2342948.6 3318784.6 3374808.1 3133250.3 2148995.3 2570443.8 4147830.9 2878805.6 3943292.1 3306768.1 2656901.8 3484562.3 3698730.5 4214370.2 2008904 2893310.2 701104.3 1164232.2 3080321.9 3083381.5 3606682.4 1767687 2483374.1 3367586.7 2991944.2 2436800.2 3404194 3380836.8 2944957.9 2952169 2939767.5 3565710 3748311.2 0 2607284.2 3325119 3742197 3114727.1 4116045 4612468.1 3809703.9 3141046.9 2262626.5 2183451.2 2799834.6 2920779.2 290.018_24.5 C18735;C19094 Fluxofenim;Diallat;Di-allate M-H2O-H;M+Na-2H Multiple NA;NA 290.018 24.5 4;4 290.0349_40.5 2422974.2 0 5383635 1728568.4 1599817.8 2590459.2 1913418.8 1724288.2 0 2349797.5 2867303.5 2241821 3981181.3 1379413.7 1645010.2 0 0 0 0 2052652.7 1619274.6 2154903.2 3229377.8 0 2981141.3 0 0 0 5180401.4 0 0 300187.8 0 0 3605983.2 3467414.3 2264002.8 1604451.1 0 4934117.3 0 0 2870688.9 1908820 1499277.1 4351825.4 1897754.9 0 0 0 0 0 0 0 2155079.1 2216816.7 2495075.4 0 1111181.3 1366527.6 4108298.1 0 1169820.9 1957444 1538615.2 6265237.2 0 1180906 3232461.1 0 0 4613482.8 0 0 0 0 1973858.7 0 0 3133815.7 0 2758817.5 0 2216462 0 0 0 0 2984324.5 0 2487577.7 0 904198.3 0 1876218.9 0 0 0 2178084 0 0 2586575.2 0 0 0 0 0 0 0 0 0 0 0 4275357.4 0 3915886.1 0 0 0 1791587.9 0 0 0 0 0 0 0 0 0 0 0 2744323.2 1193259.2 0 0 1579305.5 0 0 1646751.8 3282226.8 0 3321313.6 0 1401780 4715998.7 0 0 0 0 0 0 1407314.5 0 542176.5 0 0 0 0 0 3424155.9 0 0 0 0 4074968.1 0 0 0 3407318.7 1839806.3 0 0 0 0 0 0 0 2166855.1 2683605.8 652373.3 3344275.8 0 0 0 0 4179394.1 0 0 0 0 0 4704244.8 0 0 0 1850072.2 0 0 0 0 0 0 1848779.4 0 2272685.1 3657502.2 0 0 0 0 0 0 0 0 1290517.1 0 0 0 0 3677289.6 3510636 0 0 0 0 0 0 1539147 0 0 0 0 0 0 0 0 2045727.6 0 0 0 0 3933370.2 2678187.5 0 0 0 0 290.0349_40.5 C04229;C08574;C14936 1-(Indol-3-yl)propanol 3-phosphate;Indolepropanol phosphate;Apigeninidin;2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA 290.0349 40.5 4;4;4 290.088_20.4 0 3275523.7 2770083 2902472.8 20751 0 0 0 0 44560.1 8009.5 48986.7 0 0 12932.1 0 0 0 65710.9 443680.4 30260.5 0 172952.4 0 0 2386155 1129543.9 566209.5 0 31650.7 14353.9 0 10490.8 0 53530.9 14033.1 0 0 17573.4 0 9694.5 0 0 0 38181.2 0 266269.4 1678.5 3313570.3 1336225.7 1499574.3 3550505.4 3187530.8 2177662.7 85207.7 167372.2 137338.4 160847.4 112896.8 121902.6 549178.4 183379.6 385540.2 96275.1 211785.1 214593.2 93493.2 255387.2 290172.2 413996.4 40841.7 362907.6 90268.7 178366.2 1320786.1 4626229.3 116167.4 179790.4 200085 148915.3 269849.7 278547.3 417226.4 86840 84073.1 216622.9 110341.4 164799.1 180698.8 221563.2 119608.8 117520.4 782678.5 135972.6 0 186684.5 226576.7 2876186.2 2254622.4 3893562.7 2016305.1 4656321.6 2259534.2 530120.8 314609.5 235368 807628 272862 266764 411648.9 246981.2 345950.5 229836.5 171221.6 212264.7 150163 234189.8 111842.1 134591.2 113709.8 0 175755.4 1359740 3038361.1 95538.3 107721.2 221081.3 193440.8 138998.3 141668.8 98999.2 221950.4 347513.2 194670.5 91161.9 217995.1 114885.7 78892.1 114958 143286.3 153384.9 162409.6 183132.9 103813.3 169958.6 427985.3 4443570.5 3033939 1761984.9 1991820.8 2908798.2 0 213541.2 156265.7 269139.2 0 217685.1 2307871.5 204809.7 214123.7 240483.9 203937.2 0 408730 250317 165163.9 171865.1 340463.1 212893.6 0 209901.6 180168.7 127429.4 5095067.8 0 315517.2 231372.6 279464.3 221486.3 255709.3 222143.7 0 573945.8 0 177151.3 0 248882.5 148584.1 311233.8 169097 180760.3 134928.5 0 300376 296787.2 178515.7 2682154.9 0 2808888.6 2213172.7 3531006.6 3706790.3 89474.5 64393.9 56923 141655.7 221009.3 169169 154305 3132901 201882.9 142656.1 215075.7 1641821 189663.5 200388.5 119103.4 136131.3 87452.1 198733.7 137603.1 136480.6 4283986 0 168233.3 136364.6 120828.7 155039.9 75323.5 158338.9 212829.6 778237 255761.7 132218.8 82971.9 42741.4 0 198938.9 0 94116.5 1304496.1 99325.8 82048 2184958.6 1775631.8 93255.5 46080.1 290.088_20.4 C04521;C04580;C08341 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide M-H;M-H;M-H Multiple NA;NA;NA 290.088 20.4 3;3;3 290.1091_66.9 749849.6 0 0 0 0 89338.6 87890.6 0 0 0 0 163253.9 123690.5 0 0 0 0 0 0 0 0 181229.7 187336.5 0 0 0 0 137332.7 0 0 0 0 77526.5 0 0 203145.7 0 0 0 0 0 123775.9 0 0 0 0 0 0 0 0 0 0 0 0 259251.3 0 286057.7 51098.8 494643.9 415979 0 0 248929.3 0 0 135473.9 261347.9 440623.5 110080.9 357674.4 0 30795.4 0 0 0 0 0 0 0 0 161071.1 0 148055.6 0 20332 474084.2 223787.6 54314.2 0 24333.7 40315.5 194283 211698.7 0 0 0 227801.6 0 0 0 0 0 0 156474.2 0 0 194949.6 0 322409.5 0 0 0 0 0 0 111126.2 330968 491943 0 47007.2 0 398732 0 0 0 0 285132.7 0 0 0 0 39908.4 188093.5 144376.7 0 340557.6 466180.3 0 85827.5 0 0 54682.7 0 137636.2 196798.2 35915.9 0 0 0 0 0 0 313707.6 95935.4 422030.6 59574.4 0 0 0 29163.7 0 178218.1 0 0 72520.4 0 207092.1 113531.4 0 0 207693.9 0 0 0 0 0 0 141391 0 730053.7 242799.8 0 315377.9 0 0 0 0 0 0 0 78490.7 0 0 280465.2 0 204913.7 798138.5 0 0 0 0 0 87946 97803.1 138858.4 0 77904.9 0 100713.5 517232.8 255447.7 0 97809.7 0 1288036.3 73839.5 105075.7 0 69044.2 86473.6 0 78090.8 0 0 61562.2 0 0 1056142.3 0 118669 0 0 72730 0 72654.2 94446.5 0 116962.5 693333.8 104211.8 0 32849.4 0 0 0 0 30714.5 290.1091_66.9 C18456;C18494 Cyproconazole;Uniconazole P M-H;M-H Multiple NA;NA 290.1091 66.9 3;3 290.1178_79.7 0 0 0 0 6778870.2 704084.8 688262.9 0 0 0 567639.3 517862.7 0 0 369606.4 0 0 0 1477501.3 0 376037.1 347144.4 0 0 0 0 0 0 0 501972.6 0 0 0 331236 642895.9 0 307138.9 0 0 0 0 454247.7 441420 0 0 0 1411063.6 8473342.1 0 0 475592.2 0 0 0 0 0 0 7284606.9 0 0 0 0 0 4041346.7 0 2006672.9 0 0 3802049 0 1852681.5 34767.3 0 0 0 0 0 0 0 834260.1 0 0 0 0 0 0 5627455 0 0 6602855 0 0 3560431.4 0 0 0 0 0 0 0 1104440.3 0 0 0 0 0 984964.3 1407156.5 0 0 1160529.6 1097657.3 1105441.6 0 0 4090059.3 0 0 1418692.5 927291.4 1046741.7 897380.3 0 0 1001652.4 0 0 0 0 0 1068044.1 2278124.9 1001359.8 1108343.3 0 0 1043306.8 891991.8 0 0 0 1033737.4 1021876.3 986310.8 0 0 0 0 1149738.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144724.7 0 0 0 0 0 0 0 0 0 0 144488.3 0 0 0 0 0 6565692.7 2753585.2 0 0 0 0 41146.6 0 2062547 0 0 8457947.7 1474239.3 0 784646.3 36220.2 0 0 28495.8 0 0 45079.7 0 235430.4 0 0 0 0 0 7763.8 9384.7 0 95252.7 0 0 0 0 0 3598699.5 9097145.6 0 0 0 0 0 0 0 658716.1 0 0 0 5572242.2 0 0 0 0 0 0 0 0 1404547.3 1127360.5 0 0 0 0 290.1178_79.7 C10954 Naproanilide M-H Unique NA 290.1178 79.7 3 290.1759_57.6 414618.8 0 189403.5 152508.3 0 0 0 0 0 68836.9 0 378953.5 0 54780.7 0 0 0 0 80910 0 0 0 0 0 0 197904.8 211607.5 233617.5 0 140317.1 0 0 0 0 159897.7 0 0 0 0 0 426535.9 0 0 0 0 0 0 0 160671.8 160524 0 0 61717.7 0 0 356981.1 0 0 0 0 0 113408.9 265263.4 0 0 0 0 0 0 0 114452.6 1028670.8 0 0 78122.9 89812.8 0 0 0 0 0 0 182982.8 226621.1 0 0 0 0 0 0 153239.3 0 188858.9 0 0 0 0 72069.7 102487.8 0 0 128050.8 133425.1 0 0 0 0 0 0 0 0 649004.5 0 0 0 0 0 0 0 0 0 0 0 126557.6 0 0 0 0 0 0 0 0 0 876187.5 0 0 0 0 0 0 0 0 0 0 0 0 124477.7 155440.3 0 0 184881.6 168925.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184858.2 206910.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210019.2 210778.8 0 0 168124.3 147020.9 0 0 0 0 582516.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171562.3 116379 0 0 0 0 202276.1 0 0 0 0 89876.6 130797.5 0 0 0 0 0 121932 0 0 181467 171593.8 0 353988.4 290.1759_57.6 C04883;C06932;C07914;C09225;C09881;C12905 (-)-5-(tert-Butylamino)-2-hydroxypropoxy-34-dihydro-1(2H)-naphthalenone;(-)-Bunolol;Cyclopentolate;Levobunolol;(-)-Bunolol;Mesembrinol;Lyconnotine;Variotin;Pecilocin M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N;InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N;NA;NA;NA 290.1759 57.6 3;3;3;3;3;3 290.7662_27.7 0 2343131.1 2995622.8 1918685.2 0 2101155.1 4555597 0 0 0 2981187.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3951947.8 2595587.5 1958724 0 0 0 0 0 0 0 0 0 0 1949552.3 3407437.9 0 0 0 0 1345960.6 0 839648.9 2566553.1 1052479.6 2119223.5 3120901.8 1374314.7 2416690.6 3461159.5 0 2023637 0 0 0 0 1586317 0 2501017.9 4378026.3 0 0 2211313.9 0 0 0 0 0 1561445.3 0 1289098.2 1474049 0 0 3528835.9 0 2697007 0 0 0 0 0 0 1227755.3 0 2310041.9 4876429.2 0 1534070.2 0 0 0 0 3080702.8 1626612.6 3271268.9 2596466.9 2268598 781351.7 1732055.7 0 1982561.4 0 0 0 2284046.4 0 0 2204358.3 0 0 0 1021643 0 0 3549583 0 0 0 1487535.5 0 2659712 0 2160453.3 0 2310465 4649723.9 0 3085082.2 0 0 0 0 0 0 0 0 0 0 4246769.6 0 1902424.5 2394389.4 3584525.3 1555484.8 2945896.7 3691672.4 1396032.6 3104126 2305427.5 3380491.1 2580825.3 1848495.4 2681505.8 2795673.4 1764946.6 0 0 1406851.5 5578575.9 3878292.6 0 1376069.3 4035741.4 0 0 3135062.2 0 2074428.6 1548511.5 1694047.9 0 2700621.2 0 2505239.3 2239314.8 0 0 1111222.7 0 2191724.2 2853430.6 0 0 248109 2011811.8 0 1546588.4 0 2104702.6 1773271.8 2168427.7 1976615.4 2483742 2766367.3 1111106.4 1971917.5 1334771.7 0 2981359.9 5821765.2 0 4179969.6 2629803.8 0 0 0 0 2063305.3 0 0 1371978.7 2029345.9 0 2350551.3 0 0 2697178.6 2721639.9 1250065.1 2756064.6 0 0 3405254.7 2032126.6 2565801.3 1305650.7 2047681.6 0 2277259.2 0 1686387.2 0 0 3400050.4 0 0 0 1964584 1887629.8 2124095.7 3444073.6 1485156.6 290.7662_27.7 - - - - - 290.7662 27.7 4 290.8415_37 1843227.1 0 0 0 2217622.6 1383891.4 1805377 834815.2 1654633.3 1614154.6 1800293 972323.6 549882.8 1400768.8 1938151.6 0 1653617.1 1666347.6 1718887.7 2532536.7 1774411.7 1899082.1 1321733.1 849224.4 2647981.2 0 0 3485758.7 4190109.8 2439298 1805558.7 2192454.5 1203780.1 0 0 1508627.7 0 1568711.5 1012209.7 2023805.9 0 0 1390069.1 1881719.3 1055067.7 1813652.4 2085198.6 985285.9 0 0 0 0 0 0 1276125.1 1422049.8 975713 1312028.1 1975094.8 2578019.6 2105176.2 3157461.1 2964236.9 1451330.1 2529724.8 1822780.4 2335834.5 2050647.5 2774598.2 3567022.9 2155524.8 2664604.9 1236932.3 1693333.1 0 0 1303809.5 2161032.3 1387563.4 3343711.8 1783524.4 3814573.8 2012811.5 882126.2 623925.7 2085329.6 873228.8 1556310.9 2570316 1984240.2 1454227.9 837513.5 2664088.9 805186.2 1196080.9 1209719.3 1945455 0 0 0 0 0 0 2714701.5 2821059.9 1872329.8 2188849.8 3436865.2 1723450.5 3759364.5 2442007 2222084.6 2766353.7 2124802.3 3242669.3 1699228.5 1280752.3 962362.9 1659714.2 1236982.5 1331033.9 1634058 695536.3 0 1629328 625786.2 963749.3 654147.3 1118678 2018589.4 2216563.3 1393883 1804882.2 1719857.4 2540437.5 1019613.4 1497336.2 0 1693755 1328254.6 1119807 1828669 1499700 1301082.2 1377818.1 682567.7 0 0 0 0 0 0 0 0 1073886.2 1463235.5 0 0 0 1342557 1502657 1864509.3 1019731.1 981395 628274 3006799 1153514.9 0 2152332.2 1159777.7 1361083.8 3172818.8 1513465.4 0 0 0 2726362.6 3373463.2 2230049.5 3260071.9 2678588.7 1793669.4 1222391.8 2295626.8 1166359.8 914107.3 1516179.8 0 2823659.7 1660622.7 1759173.8 1209980.4 1291611.7 1225675.6 1819946.4 1702480.8 0 0 0 0 0 0 1454215.4 1664789.3 1457572 1064740.8 2642289.1 2683401.3 1982001 1438149.7 1880277.9 1681052 4869715.6 2694144.5 2675509.5 2341846.8 1811630.1 1724745.9 2209673.4 1444510.1 1167269.5 2913178 0 0 2455169.1 2186170.8 1809049.8 2185814.2 2042941.3 1267132.7 1635367.4 2101668.4 1152242.6 1499184.4 0 1074307.2 1267693.3 1513711.9 919755.8 1439584.2 1993004.6 835722.4 351327.6 0 0 0 597324.2 290.8415_37 - - - - - 290.8415 37 4 290.8556_22.8 41070925.1 15275298.4 30328563.2 30693949.1 46692886.9 43582671.6 51035580.3 39688776.9 51510969.3 45300298.9 51905707.4 49831464.5 40112183.5 50954489 51510965.7 54469529.3 50563909.8 45669258.5 47646737.9 50487711.3 57912134.5 47876343.9 46627647.1 54241123.7 55434507.7 30060206 29867197.9 39231463.5 50193527.9 52915300.1 43978330.6 46228610.5 55820805.9 43765293.1 54388881.4 50153165.4 51167670.9 51541187.6 45618350.3 47933591.5 51034321.1 46138531.5 54101359.9 40855989.7 39651956.2 50165000.9 43762682 40212852.8 28366975.4 28281320.6 14873816.6 17371687.2 30287467.9 26081159.1 46717129.8 49857252.4 47153335.9 47223707.7 49342972.4 45233407.9 47327598.9 55233899.4 47438125.3 43798826.2 45520215.3 49869181.8 48909919.5 47937616.4 52238401.4 55874856.3 48795508.4 50434732.2 46639009.6 49336226.6 24867505.9 27656625.1 45973328.5 52609247 45891965.9 50258505.5 51182911.8 60970804.3 51109557.8 49892842.8 49713013.1 49233091.5 52657156.9 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552568.1 889624.4 667508.1 853998.6 401443.7 1196527.8 502768.6 360465.5 937197.8 308921.9 860881.3 421465 326774.3 799731.6 639642.6 895803 235154.6 547427.4 690677.6 1159701.8 1067287.2 1089870.3 260604.5 424170.5 1814197.9 1156577 954825.7 1510925.1 2138969.4 1331758.1 269419.6 435752.4 439054.3 2023606 1224451.4 1564213 601103.9 1592224.9 1640610.1 577682.7 335279.4 801423.1 731023.1 889805.8 1298673.1 2306774.7 826995 2312921.2 2225258.7 1576227.7 944304.3 1192021.7 1437779.8 1376604.6 1984538.5 58037.4 1568185.3 237872.6 667012 886285.9 2056704.4 748068.5 778588.5 1088130.9 491947.7 249940 1018311.2 1924716.8 1300930.4 710422.9 1139021.1 218417.4 29254.7 1326180.2 1533772.4 1141555.7 192037.4 294578.9 1289857 1120458.5 1483988.5 322962.4 493419.1 401171.7 321258.1 1267409.4 1221681.9 977389.4 2305391.9 1224849.9 1009438.3 720804 358521.2 415660.6 659066.1 1583457.9 1859818.4 1791895.9 291.0028_295.6 - - - - - 291.0028 295.6 4 291.003_142 2503652.8 2075464.8 1790174.4 0 842316.7 1815516.2 1150069.4 589283.2 1825003 1256256 1672979.9 412201 941545.7 2005512.6 1097772.4 1832452.1 1617012.3 1562143.7 2700370 768431.7 2571420.1 1734048.8 523650.8 1231369.5 1786318.1 2108878.5 0 1745578.6 438911.6 1664304.3 1624579.2 1775418.1 1324704.1 1431369.7 1444178.2 2750904.2 1299524.3 2847002.9 1875096.5 610344 2279602.5 661356.2 1719771 545639.5 2142184.6 1298714.1 1521610.4 1562699.1 0 2649501.6 637952.1 1515097.1 0 1389593.9 655064.6 1186014 2029824.4 1842714.2 2504939.9 2873081.3 1039170.8 1739331.6 1125143 1455494.9 1050029.8 1687176.6 1019342.9 2194663.2 388128.5 1132200.6 1276366.2 1094145.1 1388479.7 966457.3 1044108.3 0 1482905.3 1662168.4 1739013.1 2412102.2 1513819.7 1226551.6 980332.5 2666695.7 2314627.3 2785708.4 2856900.7 931182 991557.4 1394729.1 3050686.9 1600190.3 606496.8 1006851.7 1946759.9 1422148.8 1183979.3 1034582.9 0 0 0 1673204.1 0 2589449.4 795841.7 966321.7 2080102 1320659.9 1670088.5 1654658.1 1041401.1 1490335.3 2176409.9 881466.6 1833712.2 1752633.5 2019864.1 2018760.5 449134 2069995.8 784527.9 2573058 890725.5 0 2574913.1 1796525 1111070.3 1284508.9 802290 1515531 347197.7 2875822.2 321597.5 723332 1323033.4 928105.9 3056025.7 2340582.5 1390832.9 1637399.9 2482349.7 1910943.5 1324770.7 2115626.8 1645913.5 1131317.8 2317186.4 1490734.9 2354863.2 2392999.2 878735 1216669.6 2527014 1909827.7 642500.6 1088264.3 1933040 969405.3 1461858.8 980451 2568338.6 2375073.2 696436.9 1193600 1761776.7 437361.9 1012153.2 1364109.8 595558.7 3095107.7 2995662.1 1108384 1014409.7 846464.9 642732.7 1052612.4 1002411.4 1942391 1314455.7 647064.7 1082752.6 2848070.4 2690364 1448459.4 2380518.7 2017240.5 2385442.9 1886662.1 1305868.8 2261513.3 2589362.4 1635644.1 2003798.8 1502416.7 1081022.9 2187895.2 1635414.8 1246090 1477559.5 1374745.4 808460.2 991474.1 1721155.2 581663 1474332.2 668505.7 2922722.6 687579.3 1304733.7 1958895.4 1882472.9 1183950.8 129378.1 1415589.9 1823607.4 2121091.9 1783431 765951.6 1810440 2082308.3 1180489.8 2040937.1 899342.1 1653024.8 2510527.3 2960208.9 1850811.9 1604590.6 2770034.7 2792065.8 1719844.1 2742602.1 2089660 1870297.7 0 851796.8 1656444.6 1792257.3 1351845.1 219166.6 1288628.7 2087061.5 3177075.3 1478241.4 1399557.3 1300052.8 1388559.2 291.003_142 - - - - - 291.003 142 4 291.0373_27.2 11370620.4 8490909.7 10620681.3 7197356.4 8772972.8 5103085.8 4573134.8 7012618.5 4349630.4 4388592.3 3845087.4 4629683 6422448.2 5886846 3890865.8 4214287.6 5296108.9 4024211.5 5587885.7 4261835.5 5371034.8 3816203.1 4854733.1 3903726.2 4362356.2 3006728 0 5185535.7 4858686.5 4494056.7 4165819.1 8420038.1 4936481.8 4926028.7 8496839 5049965.3 3900834.1 4313269.4 4645479.1 6450693.2 6657287.4 4006628.5 4763405.7 8258995.7 7802775 6972074.5 8401265.8 8905610 0 7345889.7 7577279.3 6631747.4 0 3340803.7 4875103.4 6034413.1 6045234.8 6135007.8 7929682.4 9423276.2 5454329.9 3313629.2 6064801.6 4593207.9 4906109.9 7446988.2 5497315.6 6765039.6 7577518.8 5535322.7 3936117.4 6896021.8 5364570.3 5160646.9 5437846.4 0 7194783.1 6129994.6 9891861.3 5400351.4 8670177.9 5390635.4 8627626.2 4280409.3 5266106.6 3005078 5899769.4 3751538.5 8615521.4 3412135.9 3940791.1 5731348.5 4307072.7 4071407 4495507.4 7031376 5128179.6 9838644.7 0 0 0 7587741.5 0 2965631.2 5770011.4 5266415.6 6200421.6 4932090.6 4924758.1 5612497.1 4625322.6 4374228.7 3897356.7 5066930.1 6390239.5 5064139.8 5379283.7 5085396.5 4091906.4 4330284.7 5406269.9 5038173.5 4554328.8 0 5311910.5 5258596 5601081.1 6497844.7 4581079.3 3762640.4 3615596.2 8990233.7 10604971.8 5002500.7 5226890.1 8430551.2 3661661.8 7787028.4 4462486.5 10882949.8 5445459 4110230.9 7714527.5 7561934.6 5579571.2 5500843.6 9354954.6 9025322.8 8832803 2824190 11802300.4 3258554.2 3649637.7 3925153.1 7811221.2 8656115.2 5767573.4 4374853.5 6478909.3 7015266 5085731.9 8042468.8 7063118.3 5784812.6 5207253.6 6682625.1 5962290.1 5873168.2 4577850.6 6014705.9 5451826.3 4811789.3 4677693.2 6920849.8 4674387.1 4691634.2 7732895.5 5270905.4 6583443.5 5578379.5 5431469.5 4912898.9 4099996.7 5377999.9 4776317.7 6079809.6 4292303.9 4335426.9 7618309.8 5837817.2 7677521.7 5816625.2 5726400.4 4294009.1 3366210.5 4225216.1 11889899 10385748.5 3907647.8 5845736.3 9248183.8 8749189.3 5677682.9 3133524.7 4591599.2 5190925 5525424.6 5693852.1 4614950.5 7337749.9 5513939.2 5547522.9 4394712.2 4710873.3 6990644 6234688.9 4826839.1 5657320.9 6356274.7 5702159.6 4761557.9 6408523.2 10858905.2 8633364.5 5944198 5381433 4580856.9 6402744.1 5322010.4 6644274 5661688.3 4111813 4961140.2 4709049.4 2985167.9 6489594.5 4346494.7 3956095.9 4868905.3 6440116.6 4648808.3 3321808.8 4675133 11154816.5 10409785.6 0 5507483.4 291.0373_27.2 C07905;C15296;C17135 Leflunomide;44-Dinitrostilbene;Filiforminol M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA;NA 291.0373 27.2 4;4;4 291.0834_25.6 0 13730108521 13466178871 13634575082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16510014757 17624435810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8087735475 8358778126 19359611707 20730819833 26317994620 23196968469 148044356.9 144181550.4 143910387.1 144070153.8 143864633.9 143923384.8 143870390.6 144980976.3 143949467.6 143876896.8 143982172.9 145154592 144401203.4 144575733.4 144165445 143945769 143896362.1 143871848.1 144069102.4 144837799 20305906163 20759183301 147486161.1 144207431.5 143925345.4 143959041.1 143926964.1 144102738.8 144255936.1 144088942.3 144073322.8 0 144180971.1 145540277.1 144263045.6 0 144175317.9 146903550.2 144230192.1 144178887.8 144021084.4 144236331.7 146012639.2 14816893368 13780386091 19121877718 23999678454 16904759216 17251814634 13612416.9 12335010.8 12175588.9 12099363.7 12463682.5 12115948.4 15521755.8 12230028.2 13070259.1 0 12422447.3 12216821.9 12481646.8 12171849.9 15232477.9 12129881.9 0 0 13957231.4 15679608 15559218741 13349345.4 0 12957890.8 0 0 0 12038523.7 14189505 12796050.8 0 0 16759933.4 0 14116093.9 0 16114450.6 12342513 0 14941154.5 19072034.9 12214639.4 12586028.5 12943839708 15698970339 27056816592 16469167316 12634670375 2599985276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18558787385 5616606651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10779649907 6309642201 22945045613 22797982899 18301296871 18439587172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22120073951 22913997556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9913045396 10092538164 11860718271 0 291.0834_25.6 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M-H Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 291.0834 25.6 2 291.109_101.9 0 0 0 0 3744214.3 718918.8 295786.1 994848.8 1426988.9 2008306.2 0 3045418 1317137.4 1983099.2 4274497.9 1107596.5 0 3530639.7 0 1171379.1 321872.5 52822.7 235514.4 0 2236469.8 0 0 0 18150077 0 154056.4 2240586.5 0 746792.4 3080234.2 73892.5 0 974802.8 1895376.3 3213484.8 541076.1 3246089.2 504425.9 2370572.5 648621.6 12848235.5 1954106.6 2157426.6 0 0 0 0 0 0 4948529.9 552384.9 674736.3 0 4474358.1 8593756.7 7854036.5 0 0 626820.8 0 366002.5 0 0 6374542.1 317814.5 0 5755855.1 3729038 374269.1 0 0 5133375.1 0 0 1250480.5 0 0 7166984.2 2920434.9 374410 0 105997.5 13961607.9 3864951.9 0 0 0 0 0 0 14124486.6 2083782.1 0 0 0 0 0 0 1056642.2 565727.6 1610514.5 343516 0 622413 400377.7 3112025 0 9556237.7 0 0 4918137.5 0 0 944139.1 187236.7 126964.1 0 9906455.8 0 5919492.7 299991.7 0 4973523.2 0 2557361.6 0 0 11780229 0 0 0 517564.3 1449237.6 624160.2 252656.2 0 7037086 1032148 12093259.1 0 125551.8 0 0 0 0 0 0 661592.6 0 705213.8 3432286.1 1152292.5 562878.1 442564.4 3209884.4 25300588.4 706010 0 794243.3 0 2563448.3 820510.2 957626.9 426156.9 1189678.7 868012.4 1315080.6 6311849.8 0 0 1037381 0 798528.4 6930194.3 2966203.5 434581.7 432488 1317379.5 2361620 951225.9 1661118.5 871996.3 1855081.3 2854896.4 3317195.6 2229279.6 1190012.2 1382273 560953.3 1332371.4 712473.4 0 0 0 0 0 0 94827 706344.7 361757.3 42043 718730.4 195970.2 365937.5 0 2315187.2 525537.9 308799.5 2287960.7 0 11661928 2402381.8 1202108.2 4736187.3 6299653.3 1051126.3 1307189.6 0 0 4351560.1 2326721.7 0 965414.1 123113.4 272817.8 0 5013782.8 16955584 0 0 1511359.1 850163.6 2364376.5 0 1105537.7 221660.6 3045335.4 5814549.7 0 0 0 0 291.109_101.9 C03516;C20515 Magnesium protoporphyrin;Magnesium protoporphyrin IX;Mg-protoporphyrin IX;Pulcherriminic acid;25-Dihydroxy-36-bis(2-methylpropyl)pyrazine bis-N-oxide M-2H;M+Cl Multiple NA;NA 291.109 101.9 4;4 291.1091_49 0 0 0 0 121834 154385.5 105546.4 149898.7 80840 1566516.3 0 83812.8 103970.6 52291.5 181878.3 152585 104869.1 84203.1 0 166415.3 390115.9 93451.5 404754.6 47054.1 143510.2 0 0 0 89271.8 0 69540.3 138323.6 176423.9 1171358.7 115262.2 125216.7 89649 146413.4 106779.8 152052.9 124676.4 209590.4 221095.7 162877.3 1446537.1 145624.9 132777.9 871862.6 0 0 0 0 0 0 93906.6 346988.8 248049.5 123269.6 138390.6 34631.4 208195.6 713747.7 169886.6 268622.5 147731.5 170707.4 28632.6 143578.7 1756270.8 44554.3 207316.2 0 287394.3 0 0 0 154806.3 0 0 95038.1 0 162890.8 1336.4 26935.6 263501.4 28415.5 310365.2 927012.3 303148.3 246282.6 10777.7 0 201093.1 215211.6 0 411803.6 216086.2 0 0 0 0 0 0 183890.9 208443.6 229842.3 184959.1 583265.5 301270.1 172056.8 108326.2 0 20193.3 21481.3 0 0 207019 0 221721.7 169764.9 54310.2 0 11058.9 0 483960.3 360787.6 0 0 0 233523.1 0 0 39065.9 0 0 0 303095 89858 252382.5 106620.1 216641.3 0 380237.1 1831226.5 286540.3 205160.5 0 0 0 0 0 0 261688.7 0 242876.6 0 987720.5 41949 0 935840 147208.5 245916.6 0 205218.6 0 60569.7 174158.5 242383.4 258267.3 187581.4 120060.1 624269.8 0 0 0 77064.3 0 45209.9 91065.6 142199.3 405165.1 34414.7 0 132551.5 1031981.2 267060.9 105747.2 386173.9 138964.4 0 291485.9 99073.3 689983 229680.2 250482.6 99277.4 0 0 0 0 0 0 0 169526.3 145034.4 0 287361 125379.6 38499.8 1022700.6 76091.9 0 0 85256.3 230786.1 731917.7 1115749.4 753607.4 287689.8 2400.2 0 208998 0 0 154212.4 207860.4 0 473677.1 198602.9 171330 29173.9 256797.2 0 0 4740.9 15242.5 160207 0 1291427.7 178603.6 150413.7 279709 202785.2 0 0 0 0 291.1091_49 C03516;C20515 Magnesium protoporphyrin;Magnesium protoporphyrin IX;Mg-protoporphyrin IX;Pulcherriminic acid;25-Dihydroxy-36-bis(2-methylpropyl)pyrazine bis-N-oxide M-2H;M+Cl Multiple NA;NA 291.1091 49 4;4 291.1241_64.6 260645.5 20809190 11511313.2 0 186996.4 142110.9 428934.1 218276.3 166224.2 480929.4 267349 223373.6 255136.1 243357.1 261152 230491 136387.5 165114.1 0 8166.2 26985.5 239720.7 221222.5 230111.3 126900 16248624.1 19449699.5 217194.7 388263.7 478217.5 140137.6 186160.8 320727.9 93980.4 81719.2 173226.5 0 46250.3 256132.9 116739.8 1546567.2 31308.9 176349.1 0 104085.4 420303.4 0 44114.5 14055938.3 16972849.9 6468486.7 5576498.9 25522301.8 15913444.2 41360 225591.7 234294.4 55164.1 142213.1 82238.7 71243.5 100956.6 257759.2 174574.6 72252.6 164640.5 228544.3 139577 107589.9 43100.6 739435.3 91177.7 265817.1 6090.4 17605586.9 17950197.9 11339.4 146613.6 308275.7 0 171753.3 28714.5 38839.3 135772.9 158531.3 378334.7 84409.5 60493.8 59311 157576.3 93731.5 346456.9 73843.8 14879.6 85543.2 400734.1 44331.3 13080671.3 11053267.3 0 0 22798350.4 20260792.4 552581.5 277702.6 396203.2 612117.6 424386.3 771173.2 326514.2 423427.7 783913 456003.7 463862.6 270177 522077.1 433196.9 714624.9 205480.5 233385.3 290354.9 508295.6 241681.4 8943118.3 228971.7 247846 804759.3 299033.9 262773.9 330350.6 301654.6 485323.8 276571.7 551974.9 246330.5 492624.6 470603.6 864107.7 404217.8 306236.5 186413.1 332576.6 373374.8 1117279.8 328154 565585.3 16535312.9 20008638.4 0 11392147.7 11789392.9 8510167.7 52028.4 319204.2 333950.6 172309.6 163167.7 49660.3 183897.1 598514.4 446452.6 121528.8 118112.9 90807.2 356500.5 74797.2 332083.7 92914.7 310525.6 37627.8 144288.1 201076.2 324037.7 30328001.2 4153372.6 309746.8 173569.8 115852.1 209701.1 93495.8 229615.6 127651.5 110280.9 171860.8 150966.7 624976.5 160515.9 155562.5 93459.9 71983.4 60978.1 79956.1 215969.1 142455.1 102911.6 389311.1 13780271.6 7683430.1 19611362.7 15673263.6 27680687.9 12757855.5 0 0 0 130378.6 32991.6 0 55341.7 198233.3 14187.4 0 566823 116428.5 346327.3 0 335263.7 194757.7 0 13695.2 0 0 11891019.8 13332799.8 0 24082 166405.1 51156.4 0 0 0 13373.8 74735.4 39614.9 214641.6 0 213460.4 0 262694.9 0 208223.4 92224.5 416382.3 12927745.2 11372041.7 0 0 291.1241_64.6 C09131;C09866;C20437 Chanoclavine-I;Huperzine B;Fumigaclavine B;68-alpha-Dimethylergolin-9-beta-ol M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 291.1241 64.6 4;4;4 291.1244_206 16696658.8 6655761 2934265.1 2074068.6 8910394.9 5320594.7 9014017.2 3958615.6 10298834.5 7256717.4 5322884.7 9597458.5 9380316.2 13812689.1 18672497.9 2627307 8978977.4 8851098.5 4265531.6 4110033.4 4403623.7 7355410.5 9838393.6 4950152 8340523.8 4773654.2 4208490.6 1015739.6 9264049.7 4259723.6 9845440.8 4702229.2 3355033.8 2405093.2 9951401.5 3572283.8 3489138.1 5923147.5 8910794.9 7251262.7 9537508.4 12093717.5 16263621.2 4366371.3 9711388.9 5374953 2349670 6792847.2 3656198.2 1720372 2044813.7 2112343.9 4465308.4 4854715.8 8785278.8 9423978.3 8712273.1 11524756 15153426.8 5081393.4 10948415.3 3271981.7 8636215.1 8088070.1 9557568.5 7859706.5 12435177 8093206 10683457 6826172.6 197756.1 4725895.2 8740485.7 11271079 2876801.5 1871873.2 9971677.6 12880093.7 7497760.3 2884385.9 2518031.7 4721708.8 3873422.8 3839915.8 13916284 14097725 11310292.7 6061331.6 3949566.9 5776397.7 4997434.8 3048824.2 1901884.2 10672456.2 3812102.7 3810997 6832206.1 2890213.9 912742.6 4791898 0 2886692.9 2584704.7 8982827.5 2869222.3 4454786.8 15362997.3 10807749.8 5927293.8 6757167.8 16141919.5 4757741.8 15387822.7 5810619.7 1581771.4 11425122.2 6180129.4 7116592.4 9825179.6 5498276.5 15687232.7 4571892 4343464.6 3529148.4 6110379 5315279.9 7963517 5799999 2860182.8 8596532.8 7582733.3 8432385.5 8908741.9 4903018.3 6637855.6 9211652.5 14468390.1 1453865 7201706.9 6532448.8 6666009.4 9962610.8 14943095.6 8190899.5 5208084.5 4849678.1 1934302.4 1871394.4 2970602 4167819.3 4255410.6 2871873 1806879.5 12681117.8 5837168.3 10491781.1 6465249.9 10786869.6 986585.2 9248757.9 15114893 8777992.3 3075468.5 7661254.9 16472124.7 10803648.7 4189258.4 4358959.9 2303273.9 4444773.3 5092600.4 6744808 13790269.5 4296108.1 3294724.9 12549645 1997948.9 8517642.9 9685014.3 6591359.8 4622541.4 10848382.9 5243098.2 18209590.6 6218314.3 3664433.7 6151624.4 5457702.4 9878696.9 7467493 6516224.2 4414369 7624462 8280230.5 5094419.3 7264720.6 1555117.6 1253695.6 3206228.5 4604774.7 3783668.7 3284056.2 10748237.4 3628837.9 10715657.8 11386751 5830526.2 8153828 14411473.4 1845191.1 3881824.7 4358692.3 14675153.6 16742034.5 4978401.8 9515613.3 11447954 11200332.1 6130358.9 12112749 4692374.4 7648910 3540905.1 3210865.6 3159825.1 7099766.4 5751718.4 4126800.3 5756821.8 4941789.1 11223041.2 6366490 6657772 6577290.4 1774972.4 6539920.3 14259989.1 7335615.7 1392860.3 3341910.3 4215265.3 10512186.8 4458325.7 2374236.7 2379642.3 0 8169570.9 291.1244_206 C11740 SB 206553 M-H Unique NA 291.1244 206 2 291.1582_178.4 849135.3 671650.3 210071.9 0 382550.2 1143410.9 745283 918575 502093.8 1860124 681431 583269.1 308594.8 0 0 380786 0 648475.4 513032.5 1130107.2 1758385 793884.7 652814.7 256539.1 872960.2 126597.9 0 0 1562862.7 1012124.2 0 0 1845171.1 0 0 837692.2 1024714.9 607060.5 0 665386.1 0 1058493 2148601.9 1194635 1335816.8 453857.7 0 584033.4 0 496369.9 483528.5 0 247902.9 244037.2 0 0 807971.3 0 726380.8 0 874496.7 1094938.9 0 623195 0 1941220.4 1174505.1 858835.2 1194843.6 1216839 0 2243468.1 962777.8 1169821.4 351972.5 78188.1 1354279 1209999.5 1731670.8 719760.1 874237.1 1176128.5 915434 680244.5 564366.1 565506.5 553189.7 487377 0 638839.7 841442.5 1203849.3 423269.2 289084.9 566820.4 572166.3 1459570.4 119215.4 0 635421.1 0 894219.2 625894.4 819611.8 1621529.4 301016.7 1181304.6 600677.9 1391415.1 1178518.5 1106915.7 282891.1 796013.9 958998.9 1311871.7 1169779 2059907.6 735400.6 727810.7 916100.4 1498135.5 844193 318477.7 395169 494911.4 508793.2 629216.3 314234.9 243231.7 1007156.1 691078.8 1320514.8 779968.4 125845.9 0 746270.2 210385.5 0 664154.9 625552.7 879077.5 870749.6 0 0 1951033.6 430772.4 282627.1 0 0 0 0 303682.8 632595.1 574229.5 1163423.9 0 775371.9 0 1188643.2 682613.2 560725.3 0 798334.4 1050383.9 1246273.9 901977.6 1304336.6 940299.7 1437759.5 817030.1 105087.7 292407.8 715048 598163.6 981414 674083.6 1612130 0 1185491.3 734973.7 1071395.5 0 714957.8 1449527.8 418039.7 523310.4 1270841.9 292385.6 1777399.1 822714.5 1516140.7 1601618.7 842172.4 574481.3 1046260.7 872364.1 0 0 0 796837.8 447504.2 306419.7 719871.9 748651.5 902431.9 0 450968.5 676612.5 758479.6 539665.1 0 829425.7 604872.8 770720.8 554612 1187218.4 2643400.2 0 604304.7 648404.7 991488.3 557172.6 246076.3 249523.8 969404.1 736374.3 1088122.8 875376.2 846024.4 0 1107277.8 1076908 833405.7 713454.9 0 379944.1 0 777250.9 712719.8 550184.8 2860826.3 1352998.3 880033.2 617457.3 938103.9 921768.2 1150974.8 291.1582_178.4 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M-H;M-H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 291.1582 178.4 3;3 291.1602_295.5 1582579 1106782.4 1385067.1 646631.7 543356.5 1169618.6 819921.8 364188.5 702697.6 639114.7 459269.3 247260.3 1117896.2 299296 1021783.5 242038.9 402596.2 521411.3 1186665.3 931285.8 108355.9 639415 418409.3 491446.1 564569.8 210586.3 1148411.3 602008.8 1152647.7 920882.8 721679.7 628657.1 499811.9 410593.8 359872.5 602467.8 798128 326418.9 155816.3 568941 385933 599449.8 508455.7 469441.1 719996.2 688923.1 633929.2 127325.3 0 356651.4 182356.9 918814.2 1600925.6 871054.2 1267215.5 1225669.2 456829.3 547878.5 748206.1 258170.5 541493.9 569642.6 568267.4 315738.6 890317.5 901746.3 541339.8 637556.6 641433.1 569495.1 779086.4 518413.2 1492591.2 652931.2 815742.2 960763.8 633671.2 719296.6 623086.3 440583.7 442093.8 298638.8 179770 407280.9 607822.4 362741.1 415458.5 378045.2 352108.7 434469.7 293972.5 1339092 278727 269134.5 303639.2 229850.5 275505.6 811983.4 300628.4 384174 242865.7 433573.6 345033.5 496705.7 249220.4 773660 701343.9 365060.9 362350.6 890025.5 469882.4 233427 755033.5 394677 507551.4 349481.6 262971.9 288949.9 741587 808460.7 375294.7 754635 496622.5 799663.9 434039.5 409620.2 935557 406838.8 447987.9 904503.6 920434.8 369349.2 402262.7 600994.6 1313131 1454769.2 548297.2 749171.2 932670.5 701523.8 797904.4 440577.9 518742.1 324088.4 616499.9 346821.9 429738.7 1958797.3 361746.1 345998 723078.5 686269.9 315759.1 1176191.3 1008527.1 343101 700841.1 717327.3 580742.6 559819.3 797803.2 556473.3 267869.8 519020.5 497700.5 511557.4 596005.1 181052.5 1195542.1 519703.3 221295.5 243998.4 1800185.7 241521.4 567295.9 857983.9 917880.8 310144.1 465064.1 474090 539707.4 1283491.4 807480.5 684226.6 213277.8 594646 430464.9 1110376.8 1210760.2 998824.6 322223.6 348302.5 241592.4 1113959.9 212276.8 610908.7 352672 511009.3 482996.9 1440664.1 330109.6 461536 544522.3 521345.3 755457.6 455980.2 559433 1065818.6 323914.2 302664.8 478708.7 573861.1 309186.3 316301.9 1426960.9 640233.4 0 1243915.2 317456.2 321671 582746.4 773851.7 851903.5 669300.5 248126.3 364913.3 958265.9 494428.1 267561.6 448034.4 338006 884307.7 853945.8 1167806.1 633436.6 1156246.6 546983.4 351485.6 245382.4 234272.9 480443.4 618408.4 873437.2 277095.7 1583899.1 387283.6 732643.1 291.1602_295.5 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M-H;M-H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 291.1602 295.5 3;3 291.1746_35.7 0 142115096 138920307.5 139220903.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162975885.8 172307972.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87302960.3 90255257.8 188855594.6 198355023.7 234927250.5 214036220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189772316.1 195588320.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129052442.8 123969040.1 174969113 210852504.9 145591216.2 151499987.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130325857.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141426674.3 158894589.4 249275233.2 171745642.6 154767660.4 75745902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180719280.7 92147066.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123283697.2 123353019 194038757.1 196111648.9 145829622.6 150439285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204213217.5 204862011.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92009169.5 94879717 108356611.7 0 291.1746_35.7 C07580;C07618;C15020;C15085 Cannabinol;Mestranol;17beta-Methylestra-135(10)-trien-3-ol;17-Methyl-18-norandrosta-413(17)-dien-3-one M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=IMSSROKUHAOUJS-MJCUULBUSA-N;NA;NA 291.1746 35.7 4;4;4;4 291.1963_219.3 291156.6 234545.9 220359.5 187573.2 461455.1 246993.7 224779.7 444060.3 390208.7 1080728.8 481329.5 335857.4 441580.8 158892.8 214697.1 244387.4 204294.3 373129.4 543167.1 597126.5 795793.6 258864.1 285091.4 186619.9 403778.3 218312.8 256081.6 415781.5 356855.7 518783.2 653773.1 257305.3 654559.9 251041.1 427888.8 341542.2 460520.5 344966 202606.1 464483.1 195323.3 280723.4 677914.3 317240.3 425694.6 137385.9 288791.4 286245.6 0 324232.9 176463.5 294577.9 156017.3 184600.5 538631.3 388982.7 627132.2 516149.9 310125.5 316839.1 422805.2 634321.4 388955.4 497465.4 267379.4 707566.7 102830.7 296362 626866.1 730370.9 539496.9 439676.8 166979.7 279200.2 320967.7 189634 140396.3 291926.1 478860.3 901573.8 390801.6 303328.6 354771.1 123997.4 230353 272643.5 335097.6 134491.3 322109.8 386076.3 71759.8 501458.7 173579.5 336932.5 355648.8 520756.5 382207.8 135187.3 420691.5 348427.8 331217.2 196237.7 265990.7 297046.4 966662.1 317330.3 399631.3 150554.9 581960.1 712536.9 187790.7 325875.3 327610.1 0 447498.8 70552.3 458175.1 755168.2 0 398422.9 537514.9 443412.5 291139.9 275832 306556.1 434962.1 531040.6 118347.3 219707.6 172047.2 218691.5 599434.3 391714.9 315780.6 736682.4 373919.8 187875.7 328042.4 277542.1 387464.8 479127.3 384366.9 577518.9 266792.2 303237.7 327487.2 536624.1 381483.5 216584.2 336693 50312.7 89894.5 269083.8 96017.7 717213.2 282517.4 308777.1 415809.8 381979.1 420870.8 254086.3 193846.5 388102.7 415022 679154.9 741353.3 514229 316138.9 576638.6 215794.9 290878.7 439412.8 291330.9 509876.1 217150.6 224846.5 434612.9 166837.3 406024.5 361873.1 518967 0 501609.1 379665.8 799047.5 174685 287362 152372.3 116559.7 411143.5 184107.7 327390.7 222505.7 442455.7 795190.3 446312.4 466041.1 287752 309343.9 303884.4 601037.7 135813.3 567343.6 412853.7 260030.6 215865.9 288795.8 346200.8 538446.8 287266.8 502668.9 357260.2 124861 234988.3 443516.6 284412.1 749339.2 321356.4 481824.8 520571.5 329182.7 461005.6 160386.5 150732.8 477386.6 547740.2 556388 150922.3 677358.5 450650.7 374167.7 0 356397.3 0 300571.8 441279.6 0 347990.7 609241.8 449996.6 239098 349689.3 318236.1 288214.3 159519 325646.2 167707.5 291.1963_219.3 C01226;C04672;C08319;C13816;C14911;C16319;C16320;C16324;C16325 12-OPDA;(15Z)-12-Oxophyto-1015-dienoate;(15Z)-12-Oxophyto-1015-dienoic acid;9(S)13(S)-12-Oxo-PDA;12-Oxo-1015(Z)-phytodienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;(9Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;1213(S)-EOT;1213(S)-EOTrE;alpha-Licanic acid;(9Z11E13E)-4-Oxooctadeca-91113-trienoic acid;4-Oxo-91113-octadecatrienoic acid;4-Oxo-cis-9trans-11trans-13-octadecatrienoic acid;(9R13R)-12-Oxo-phytodienoic acid;(9R13R)-12-Oxo-phyto-10Z15Z-dienoic acid;(10Z15Z)-(9R13R)-12-Oxophyto-1015-dienoic acid;17beta-Hydroxy-2-oxa-5alpha-androstan-3-one;Etherolenic acid;(9Z11E1E3Z)-12-(13-Hexadienyloxy)-911-dodecadienoic acid;Colnelenic acid;(8E)-9-(1E3Z6Z)-Nona-136-trien-1-yloxynon-8-enoate;910-EOT;910-Epoxyoctadecatrienoic acid;(9S)-(10E12Z15Z)-910-Epoxyoctadecatri-101215-enoic acid;910-EOTrE;10-OPDA;10-Oxo-1115-phytodienoic acid;(11Z15Z)-10-Oxo-1115-phytodienoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N;NA;NA 291.1963 219.3 3;3;3;3;3;3;3;3;3 291.1964_154.8 567238.9 905551.6 1343714.2 1843098.5 588652 822349.9 375691.5 637784.9 809875.2 1460734.4 2943347.8 473496.4 438656 434240 520017.1 507190.9 249942.2 884143.9 874565.7 732083.9 695563.5 605237.6 175126.7 1001782.2 459301.8 1975270.9 1239838.3 571197.3 685317 1197887.5 371349.7 670906.4 2028137.1 514726.8 535358.2 2387076.3 1228552.3 652067.1 109315.8 698606.2 89451.3 431102.7 993071.9 661459 1065655.2 759318.1 647491.9 298782.8 1477564.1 2003577 1729977.8 1065249.1 2231571.9 2408895.2 922520 320655.6 778552.4 792257.5 452855.5 554422.5 403265.5 1908923.8 117848.9 814498.8 382778.2 1010396.4 499503.2 555130.2 683546.2 712930.4 1741312.1 929883.3 660186.2 1281677.8 2325792.7 2011638.5 593578.2 439744 718132.1 485463.9 800211.9 341765.7 565597.3 316841.3 313112.6 375882.5 400246.8 551795 702538.5 453321.5 378522.9 712771.8 462002.2 1172364.7 468865.1 765047.4 980195.5 1615682.9 2072430.3 2002334 1767914.6 1985703.9 1980073.8 732315.3 827141.7 546877.1 672503 338676.1 1067436.6 339523 701247.9 724194.4 975476.6 285529.3 1711678.1 565689.8 1194143.1 1678423.3 314944 718621.6 188787.7 1228278 640047.3 2004253 767231.8 812769.6 335880.3 663589.9 750833 347005.3 326098.2 1706774.7 1500392.5 899509.5 495042.8 1047237.5 366376.8 287559.4 543734.7 998678.3 429717.1 992996.1 126180.3 331090.4 612625.2 576031.9 2345294.2 2403568.4 1762834.9 1356632 2082402 1891464.7 320863.9 645096.2 466088.9 602575 646374.5 438000.5 491394.9 933098.4 484994.5 351228.4 1559882 391954.9 1732079.6 710533.3 680261.8 1189390.1 737732.8 641867.3 254613.1 285904.4 313336.6 1978634.3 1804177.4 850939.4 1019832 648013.3 855531.9 448337.7 471992.5 374898.2 819781.8 821803.6 878808.2 472339.2 767658.2 441731.9 652967.8 702460.4 306081.1 445622.7 564904.6 1286529.8 963180.1 375202.8 2651234.2 2657543.5 1813484.4 1563679.5 2223604.2 1756560.1 1030528.1 830443.3 647460.2 891323.5 665780 864813.7 784102.7 728612.2 381958.7 441222.6 653023.4 638170.9 702251.7 383328 2417817.2 459497.2 357607.6 941489.2 454232.1 714370.1 2228182.5 1861905.5 247321.4 1002927 1194502 651084.3 405412.1 426329.6 495651 0 503962.1 0 511688.8 764801.3 184469 613141 1150461 940794.8 466599 473666 31039.4 1959040.9 1577887.1 2047116.3 408521.2 291.1964_154.8 C01226;C04672;C08319;C13816;C14911;C16319;C16320;C16324;C16325 12-OPDA;(15Z)-12-Oxophyto-1015-dienoate;(15Z)-12-Oxophyto-1015-dienoic acid;9(S)13(S)-12-Oxo-PDA;12-Oxo-1015(Z)-phytodienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoic acid;(9Z15Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;(9Z)-(13S)-1213-Epoxyoctadeca-91115-trienoate;1213(S)-EOT;1213(S)-EOTrE;alpha-Licanic acid;(9Z11E13E)-4-Oxooctadeca-91113-trienoic acid;4-Oxo-91113-octadecatrienoic acid;4-Oxo-cis-9trans-11trans-13-octadecatrienoic acid;(9R13R)-12-Oxo-phytodienoic acid;(9R13R)-12-Oxo-phyto-10Z15Z-dienoic acid;(10Z15Z)-(9R13R)-12-Oxophyto-1015-dienoic acid;17beta-Hydroxy-2-oxa-5alpha-androstan-3-one;Etherolenic acid;(9Z11E1E3Z)-12-(13-Hexadienyloxy)-911-dodecadienoic acid;Colnelenic acid;(8E)-9-(1E3Z6Z)-Nona-136-trien-1-yloxynon-8-enoate;910-EOT;910-Epoxyoctadecatrienoic acid;(9S)-(10E12Z15Z)-910-Epoxyoctadecatri-101215-enoic acid;910-EOTrE;10-OPDA;10-Oxo-1115-phytodienoic acid;(11Z15Z)-10-Oxo-1115-phytodienoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=OYKAXBUWOIRLGF-VMBRNALUSA-N;NA;NA 291.1964 154.8 3;3;3;3;3;3;3;3;3 291.2096_255.4 8698354 4276080.1 7031650.4 6345233.7 5498241.8 2935461.4 1093213.7 4136885.6 5177519.7 28333021.5 8843423.4 3428659.6 5101295.6 1327445.8 3017014.2 5107793.1 5770070.9 7399545.3 10006077 17195917.5 26409365.6 4240219.3 737678.7 3210499.1 9891417.8 6750048.3 4736236.6 5944796.8 7578286.8 8998730.9 10398120.6 6981016.4 13843873.2 12453656.1 3777319.9 5282624.4 8404347.2 6314919.1 1063873.8 16477645.2 334710.5 7131386.6 19459876.4 7130062.4 15925515.8 1401532.1 7446646.9 1845779.8 3360455 4260516.1 2299512.1 6249389.8 12768727.9 11002200.7 6581913.6 5821268.5 19851031.1 14441498.9 4217249.2 8079361.5 9493695.2 14410618 3838254.6 3195000.8 7416794.4 19972359.5 0 1872614.7 10086928.3 19423766.3 10567019.2 15115355.2 1619691.4 6601266 6680814.4 5335984.4 0 691046.8 15453531.6 13719280.2 2781814.8 4017125.9 9491333.2 3062767.9 1159692 330655.5 2858664.2 875800.6 4885724.1 6309328 0 1240244.9 1611882 1213174 7375588.1 10468343.6 15854904.4 5475590 3203316.1 1357289.2 1434560.9 6990098.8 3928948.3 439494.1 20967773.7 5173667.7 13074164.6 4651214.1 20013261.1 15639050.1 1504979.8 5644690.2 7202037.9 4361009.4 25083837.6 1298883.9 10445740.2 4782447.4 7845127.7 7086723.3 0 9514403.1 5546725.4 4772151.5 8371213.6 12290052 11331584.6 1769094.9 5492612.1 2765548.8 382828.7 13785442.7 10726019 9078918.4 1449671.5 863092.2 3425879.8 0 5630706.8 13138960.3 248085.8 4294074.4 369844.9 11158.9 3135244.7 8106488.7 9065252.4 8399124.3 2254603.6 2799499.7 8098701 4829634.1 2801639.5 1142002.7 14652446.3 2994013.1 4996338.3 4093655.2 2051252.7 8084949.1 3316000.6 2617473.4 4254434.6 12889269.6 7898895.1 18597270.1 9213758.8 8760412.9 3247397.8 2984880.1 6024945.3 1815346 1423606.9 11558188.3 6329758.4 1501108.7 15838600.9 1965074.4 23380466.6 4197854.2 5438858.1 2123129.9 2595220.9 14896888.8 13889856.1 4728861.3 5237658 1843147.3 2186788.3 10638835.7 1765300.5 2746692.5 8425544.9 14455358.6 13726154.5 3253608.5 15629761.3 13855322.6 1136890.7 5332531.7 5967023.1 6622589.3 14482527 11719959.7 3185248.6 6259166.5 9807627.1 3155282.4 1842219.9 4120338.4 3450198.8 7122789 6607501.1 2358654.5 8239871.6 3787837.1 30654624.5 7830779 5084638.9 4118181.9 16982340.1 6804851.3 5183807.1 5408862 12396204 9062441.1 2760091.9 3137767.4 10100514.4 3278148.4 18311070 9529218.8 2192037.4 5117838.9 0 4646187.9 0 12726876.2 5168532.1 6025158.2 1078377.4 6987499.5 2132174.9 4514162.5 4093725.4 1730393 3655222.2 291.2096_255.4 C06734;C07629;C08553 14-apo-beta-Carotenal;Desogestrel;PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone M-H2O-H;M-H2O-H;M-2H Multiple NA;InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N;NA 291.2096 255.4 4;4;4 291.2328_235.4 1275926.8 926102.5 1562669.4 1698646 2254011.2 2632741.9 1244715.3 2107117.8 2799225.6 4347084.6 3359928.9 1226369.8 1768586.6 1108188.5 2496923.1 1932663.2 1893871.6 2674058.2 2488550.5 3574811.2 3144532.9 3416656.7 1186968.2 2188154.6 2585210.2 1439763.2 1580838.7 2631711.7 3225458.6 3143692.8 2494334.9 2708227.8 3366076.1 1765950.5 2249411 2603008.5 4055144.1 2323514 1610141.3 3148381.8 534281.5 1828179.8 6198855.5 2804455.4 2798060.2 2114691.7 2951455.1 2044426.4 4542495.8 1627284.5 832088.8 1009394.1 1812218.2 2276254.5 2711963.4 1806633.6 2771627.8 3378417 2141304.6 1827261.9 3059212.7 2626298.4 1843303 1990160.1 2164946.1 4621790.5 1912189.3 1953151.7 2778442.4 3104602.5 2297295.1 4982450.2 2129040.2 3789528.5 1920570.3 2316577.7 1001131.2 1664314.1 3325834.4 3263313.3 1977962.4 2227113.1 2909354.6 2442817.7 1472707.9 1572636.2 1903508.1 995298.9 2776004.1 1804067.3 1685343.1 1375276.5 1959271.3 1639490.2 2469359.7 2947314.7 6415711.1 2013222.3 2082018.4 963494.4 1136846.1 4640844 1689455.6 1627596.9 2278172.9 928988.7 3626780.3 3663452.8 3540103 2687565.7 2265611.1 1783404.2 3997055.5 1297838.9 3269398.5 1735055.1 5014646.8 1893930.6 3914208 2222524.9 503989.4 3566395.1 3001559.9 1970107.8 1978926.7 2957853.7 2429744.2 2263959.3 1772498.6 1415222.7 1374707.3 3428109 3942754.4 2252790.6 2177545.5 2076948.3 2394651.3 0 1767489.6 2885179.3 2368967.4 3372609.4 894723.8 823226.3 3510437.7 2297168.1 1854606.3 2348885.5 856630.3 932592.8 1682310.5 1682339 1777594.1 926126.1 4499808.1 1936763.7 1993480.9 1941297.8 1780490.6 3696395.6 2447779.2 1877314.8 2102039.3 3557453.7 2813575.3 5567749 2963852.2 3105224.6 2386615.1 2143515.8 2229890.3 2407350.6 1777935.3 1434928.8 1555838.4 1119922.6 3678084.4 2033351.4 3597162.5 2431445 3103822.8 1923862 1804903.7 2893138.2 3278725.6 2156679.7 2459221.7 1235489.2 1202825.1 3419778 811180.3 1755831.4 3006361.5 4386712.4 4118195.3 1746918.9 2639188.3 1739132.2 840483.6 1096145.5 1899268.6 1910236.3 2570647.3 2632577 1752944.8 2203507.1 3267251.7 1909346.7 2276665 2243510.7 1962167.9 2703485.4 3090056.7 2748588.5 2272853.7 1459630.2 6198269.9 1724616.5 2143197.1 2487447.6 3047857.7 2912059.5 1953761.1 1597497.5 2318134.6 4425751.5 2127974.1 1626970 3103695.6 1431489.7 2508920.2 1874878.8 2350384.9 3460136.2 0 1956859.8 797606.1 3966819.2 2614398.1 3154807.4 1060597.6 4832565.4 1563299.6 1733686.4 1729788.9 1172117.3 1176898.8 291.2328_235.4 C01090;C02159;C03050;C03051;C03176;C03852;C07632;C10800;C12525;C14975;C15288 16alpha-Hydroxysteroid;Hydroxysteroid;16beta-Hydroxysteroid;17beta-Hydroxysteroid;Steroid hydroperoxide;Androstan-3alpha17beta-diol;5alpha-Androstan-3alpha17beta-diol;Androstanediol;Androstane-317-diol;Grevillol;5alpha-Androstan-3beta17beta-diol;D-Homo-17a-oxa-5alpha-androstan-3beta-ol;5alpha-Androstane-11beta17beta-diol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=CBMYJHIOYJEBSB-XXFHXVOVNA-N;InChIKey=CBMYJHIOYJEBSB-CRQQDORFSA-N;NA;InChIKey=CBMYJHIOYJEBSB-YSZCXEEOSA-N;NA;NA 291.2328 235.4 3;3;3;3;3;3;3;3;3;3;3 291.4808_289.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2973655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1246146.6 965011.1 0 0 1945789.7 0 959911.8 1261979.6 2046267.3 1600509.9 0 2031509.4 0 2833283.9 1073624.7 0 0 1175420.5 1058804.7 977502.9 2091745.3 1481415.1 1812093.9 1261617.4 1248238.6 2345108.3 3479228.3 1433366.6 1052732.9 1354092.2 1221743.4 2372713.3 2429361.1 1932315.7 2728902.1 1163839.2 1755457.4 1656448.7 1116934.8 1268437 1452839 1915035 1371852.6 1772477.9 2504783.2 1479752.2 1181794.4 1820841.8 1458805.5 1220365.4 1955933.9 1166190.4 1751576.8 2450862.3 1822325.5 2522514.9 2906481.5 1280982.3 1579125.4 1045790.7 1525894.3 1956271.7 1491916.8 2797356.2 1023432.6 3576173.7 1785152.6 2185166.5 1339587.2 1933443.5 1073984.4 1335417.2 2154909 1174094.3 1165271.3 2614515.6 1318427 2229650.2 1219031.6 1573324.5 1298380.9 0 1206951.2 2393402.5 1247273.1 1188060.8 1120053.2 1107192.2 1398546.9 1496619.8 1529738.8 1169889.9 1230314.5 913126.4 970694.6 1218100.5 1346767.2 1305684.4 1991237 1490237.3 1585927.5 1531161.4 1308616.5 1728301.4 1299975.6 1324537.8 1603569.2 2075592.5 1927377.1 1914179.5 1613498.3 1653916.4 1946236.3 1688424.4 1987310.4 1203853.3 1630026.5 1848792.2 1859853.8 1647634.1 2392174.1 1959158 2600968.5 1792377.4 1831425.7 1334533.3 1173440.4 2508553 2373558.7 1640754.1 2061939.8 1285849.8 1505975.6 2026038.8 4328049.2 1460754.5 1823072.4 2256693.7 2025924.5 1275875.9 1836090.6 1716866.2 1081622.6 1379551.5 1663628.7 1822145.3 2565355.1 2666561.6 1678426.5 2512894.1 1867867.2 1799246.9 1671549.7 1316287.8 1908375.1 1802104.4 2014823 1708575.6 2019303.1 1777087.2 1415742.8 2066522.7 1689166.4 1968568.5 1562667.2 1914901.5 1414497.3 1555976.4 2115028.9 1324609.9 1801911.9 1859274.3 2113931.6 1876758.1 1304391.8 2080539 2001525.2 1884260.2 764229.8 1850186 383860.4 1397846.5 1921143.5 2080342.5 708229.6 2002479.1 2252592.6 1402375.8 1054291.2 1559871.6 1917188.7 291.4808_289.3 - - - - - 291.4808 289.3 4 291.6255_206.7 5426048.8 2139890.2 1340629.2 1267582.2 3038619.4 1755053.4 3060195.7 1229627 1968464.6 2363456.1 1562284.2 3749505.8 2978407.6 4600839.5 6114178.1 870997.2 2854685.5 2982774.7 1422144.6 1383005.7 1421273.6 2465745.3 3128487.7 1609067 2651091 1543117 1379733 1055657.5 3006304.7 1285474.6 3066902.7 1414435.4 1107500.8 648071.8 4770612.7 1248686.1 1018173.3 1826071 2801939.5 2155569.2 3046868.7 3935589.4 5589766.9 1449242.7 3169904.6 1707489.2 735341.7 2266445.4 1040467.1 1121520.9 1823061.9 2141639.2 1260280.5 1190667 3113793.8 3026052.2 3065238.8 3842786.7 5166868.2 1642821 3493981.5 1054325.6 2507739.2 2146590.7 2883602.9 2448412.7 4510958.7 2792529.9 3475493.3 2221095.7 1042977.1 1712285.1 2666507.5 3784060.6 981330.2 882360.4 3309796.5 4410939.6 2421975.9 862973.5 980338.5 1489089.5 1123402.7 1225864 4453980.9 4627192.7 4000021 1816498.8 1175059 2124635.7 1773099.6 839078.1 720489.5 3726816.2 1003337.9 1134124.6 2251775.6 722632.6 843713.4 1584477.5 1457254 984826.4 863760.7 2989041.6 743420.5 1469237.5 4860877.7 3694161.2 1870275.8 2164021.7 5551566.7 1489293.8 4962009.3 1880139.9 2200772.4 3779938 1845086.3 2161322.9 3266434.4 1709008.8 4961505.4 1323036.9 1351430.9 955503.9 1904127.7 1477489 2450449.8 1786537.2 824675.4 2939203.7 2606231.8 2666299.7 3196716.5 1244480.3 2023662.3 3127890.5 4887730.6 0 2329205.8 1942951.7 2209628 3388813 5153076.5 2627664.3 1597627.4 1436728 509667.4 574512.8 895810.2 1287207.9 1201049.7 777942.9 634196.2 4061134.3 2451852.1 3456807.1 2134148.7 3455556.3 2741559.3 3047086.3 5270878.3 2683571.1 875783 2308223.4 5234394.1 5137335.6 1115727.2 1291887.3 839957.5 1314255.3 1532182 2009857 4603368.6 1326070.6 933897.4 2842415.4 495953.3 2552572.1 3174040.3 1959377.4 1244496 3602719 1569542.3 5757818.5 1975620.8 995525.9 2012299 1720058.4 3087849.4 2292341.2 2046966.6 1167106.4 2509611.5 2621235.5 1547733.7 2111093.3 2830309.4 0 886409.5 1445909.3 1082998.8 1038518.1 3678871.9 1097165 3466604.5 3685358.7 1945848.3 2804805.4 5017497.6 553974.1 1313064.9 1460640.6 4680147.6 5444981.4 1224549.1 3255200.8 3650051.3 3660322.2 2068333.3 4045698.6 1690710.7 2423017.4 977514.1 867943.6 1109925.4 2334732.9 1571176.5 1487446.5 1928585.3 2748286.3 3799214.6 1947663.6 2093068.9 2229436.9 0 2299493.4 4761947.7 2310794.5 540381.1 1065332.4 2167964.7 3404206.9 1521176.4 925011.7 750344.1 1420487.5 2660555.3 291.6255_206.7 - - - - - 291.6255 206.7 4 291.8872_38.3 5534759.4 0 943203.4 1189018.2 3678786 1493046.8 1978720.8 1514916.7 1709382.6 1650100.3 1849604.5 1700473.8 1734362.2 1684298.1 1879898.7 1701189.6 1724622.1 2374327.5 1602689.8 1671097.1 1774852.1 1798303.4 1827626.5 1874618 1883818.4 823859.8 0 2554440.8 2917186.8 2160119.9 2330458.3 2032896.9 1808953.7 1563644.7 1715152.8 1760544 1434554.7 1755899.6 1913705.6 1855860.9 1570840.7 1672648.6 1527617.3 1735518.8 2240884.5 2244439.1 2443377 2096798.5 0 0 0 0 0 0 1829261.3 1404999.8 1282166.7 1223984.5 2643494.7 2610531.2 2329733.2 3997598.3 2154760.5 2006733.4 2887399.9 1472774.5 2723725.1 2142179 3173300.9 2584615 2513897.7 1575104.7 1471895 1636082.8 0 0 1975913.5 2310611.9 2160905.5 2023581.4 1559121.7 3022267.9 4036328.4 1562994.3 1540996 2804721.9 1469703.9 3196352.6 1934861.3 1461713.9 2126420 1357575.1 1979141.2 1158836.1 1375014.8 1878504.3 1581053.2 1016854.3 0 0 0 0 0 2604867.1 3193375.9 2679491.5 1805872.5 3235878.9 1378109.2 2899170.7 2559619.6 2241274.6 2895262.8 1974990.7 2597796.3 1861680.2 1334959.2 3582993 2084758.5 1123252.7 1780627.5 3704504.4 1247818.5 0 1106864.3 1141621.3 1185462.4 1524301 1880981.9 1948093.6 2284784.6 2000941.1 1797993.2 1267340.1 2124861.7 2168839.3 1523671.9 1804549.7 941156.6 1666587.6 2579010.5 1678525.2 2245557.8 1718626.1 2305056.5 1112166.7 0 0 0 0 0 0 1567815.4 1427866.7 4381716.3 1414893.4 1164904.3 2582004.7 2269589.2 1624072.6 2555929.8 2134644 1553663.1 1216623.2 1099145.2 2057180.8 1274829.9 1617327.3 1951528 1556499 2485810.1 1098108.9 2232900.1 1088998.4 0 1704028.4 2113400 2621209.9 1998766.8 3284326.3 2471770.5 2116561.2 1980513.6 1510045 2075453.7 1606907.4 1890776.3 1410178 3303241.7 1889832.1 1922128.8 2080074.8 2152289.9 2278000.3 1559075.7 2404282.9 0 0 0 0 0 0 1006716.9 1403590.3 1925285.3 1206894.1 2793389.6 3109797 2261774.2 1453605.7 2358161.6 2736859.2 2762922.5 2452603.9 3507118.3 2014993.3 2329793 3510242.9 1550718.1 1626105.6 1499885.2 3284586.3 0 0 1910873.6 2060100.8 1870653.3 3174085.7 2168748.1 1793572.2 2848209.1 1255782.2 1489401.2 1624280.8 0 1081048.3 1841057.9 2006639.9 1378980.7 1679587.9 1771229.5 1155119 1105725.9 0 0 0 914479.5 291.8872_38.3 - - - - - 291.8872 38.3 4 291.9032_18.5 1951929.5 226509.2 143943.5 141371.1 0 0 0 148383.3 0 0 0 0 0 0 0 131146.5 0 0 0 171583.9 0 0 174223.1 155859.9 0 456841.7 0 0 0 0 255281.3 0 0 0 157629.8 288519.2 119793.3 0 245902.1 100764.9 144005.4 175167.5 139679.4 0 145116.4 138513.2 0 94138.9 170101 144388.9 139591.1 0 37850.3 77249.4 0 0 0 0 0 0 0 239508.7 0 0 0 0 0 0 238460 0 0 0 0 0 138924.5 87682 0 0 0 0 0 452438.5 0 0 0 327922.4 0 0 0 0 900031.8 0 331169.9 0 124143.2 0 130245.5 10187.7 100799.3 51508.1 0 0 121334 195570.9 0 0 0 0 0 0 0 0 0 0 0 0 56467 0 0 121549.1 0 0 0 0 0 0 0 128931.5 0 0 0 0 0 0 200765.6 0 0 67746.2 40330.3 211445.4 0 0 889971.8 0 998700.3 130957.7 0 0 0 0 642470.2 0 570176.9 111696.8 0 291318 16052.3 0 371554.1 0 546704 408050.8 314279.7 104121.3 100464.9 132633.1 245952.9 115097.3 0 1074275 0 0 0 0 0 42119.7 0 86519 0 0 0 0 0 148349.1 224316 416318.8 0 150148.2 0 264399 672695.7 0 124771.7 0 0 0 0 0 0 0 0 0 0 172903.6 0 0 0 0 322482.6 238640.7 0 568878 109565.8 116806.7 332633.1 0 0 0 44470.4 0 1106378.1 0 0 0 0 0 100200.2 0 0 0 0 383892.3 0 0 174848.6 74722.1 0 0 366614.3 0 237835.1 260057 231184.5 236640.7 96490 0 326031.2 291.9032_18.5 - - - - - 291.9032 18.5 4 291.9955_35.8 0 12215309.4 11539988.8 11413885.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13111967.7 14814041.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7720069.8 6908565.9 16403038.8 18792993.7 21962299.8 19356243.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13429935.3 19353148.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9452168.3 9908683.6 16022323.6 18492011.8 12320755.1 12277689.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10474411.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11094046.6 13222655.1 24676759.9 14930622.8 13985991.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13333694 5706080.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10331986.9 8697423.7 16973275.4 18529966.8 12153882.7 12864365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19267332.3 17352197.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6042628.5 7102265.6 8650267.6 0 291.9955_35.8 - - - - - 291.9955 35.8 4 292.0723_20.4 0 3377135.7 2225764 2445884.2 0 0 0 0 0 0 0 0 0 0 0 389100.6 0 0 1161526.5 0 0 0 0 0 0 2594171.5 2705891.3 0 103244.4 0 0 0 0 1024948.6 0 797461.1 0 0 859597.5 0 0 0 0 0 0 3655127.6 0 0 1841821 1591203.1 5486045.6 3754427.8 6576228 4526671.1 684844.1 84901.5 0 0 660909.1 947928 159816.2 0 300268.5 127777.5 525281.4 0 1188012.3 0 105973.6 0 87194.4 106762.2 535959.2 0 4810429.6 3932399.8 1405493.4 159253.9 431649.9 0 484466.3 324228.4 119286.2 261657.1 310745.8 291067.7 197419 124419.4 86801.2 0 1546218.1 221877.6 254525.6 0 0 326791.8 109691.9 3824842 2428297.8 3846272.8 5505407.6 3066990.6 2718691.5 364698.9 306689.4 276933.7 853879.1 266279.8 436265.2 792878.3 1027396 312851.7 941722.8 534522.6 579145.8 245862.8 307109.8 0 290931.3 270041.4 658043.9 516132.9 263745.4 6086917.8 279601.3 527710 489774 2168636.1 375173.2 1701360.9 535015 272673.1 247532.6 513097.1 240688.3 241235.4 318441.9 0 198901.9 273342.3 880819.7 300796.8 575178.3 1040946.1 315403.6 493877.5 5273494.8 6366383.5 3771800.8 3752656.2 2297563.3 809937.9 0 192042.6 0 0 0 0 601193.3 189137.6 179796 0 0 0 0 292596.9 0 0 222827 594557.8 0 0 857341.9 3105517.9 1257050.2 0 211313.5 441239.7 204325.6 0 0 0 0 0 314795.4 0 800266.3 261986.6 309304.4 202429.4 489115.3 0 0 237743.6 869471.9 423862.6 7741817.5 2756878.8 3182778.1 3754460 4211080.9 4157979.5 0 0 1878597 0 0 0 0 0 164314.7 21674.5 70587.3 0 0 0 0 0 0 0 26795.7 0 4372250.6 4176964.4 0 0 208544.4 263429.9 0 28149.5 0 135660.2 0 0 0 0 0 0 0 0 1551968.1 0 0 2256457.8 2967110.1 2478782.5 776578 292.0723_20.4 C07149;C12181;C20171 Tolmetin;Ismine;Icilin;AG 3-5 M+Cl;M+Cl;M-H2O-H Multiple InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N;NA;NA 292.0723 20.4 4;4;4 292.0801_24.9 0 61212120 59539918.1 58952198.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74918327.9 80413436.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29735059.8 31409252.8 87916476.4 101125767 119553824.6 107497168.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92413366.2 95856250.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60250551.1 55005689.5 80529720.4 149074884.3 107431646.9 110045765.6 0 15813721.1 15801211.2 0 15794949.1 0 15826024.4 0 15782132.5 15768769.4 0 15777377.9 15753302.1 0 0 0 0 0 0 16123998.9 100765026.2 15743867.9 15879769.6 0 15935842.7 0 15745818.8 15811061.3 15809572.2 15740758.1 15882175.9 15814348.5 0 0 0 15794196.6 15860455.2 15814318.9 15815063.2 0 15743239.3 15863959.7 16020859 98981653.3 111399480.7 163308669.6 106824897.1 93922708.2 28956356.9 0 0 0 0 0 0 0 16408197.8 15264275.5 0 0 0 0 15288678.2 0 0 0 0 0 0 0 121797643.7 43528087.1 0 16133196 0 0 15345737.8 0 0 0 0 15420794.3 15320968.2 15431212.4 15459726.8 15332731 15340899.9 0 0 0 15494760.3 15533477.3 15906036.5 75486964.4 72074714.2 133947304.4 141115982.1 116467963.2 118383119.7 0 0 0 0 0 0 0 0 0 0 0 0 18008833.1 0 18028615.2 18081688.2 18071074 18005071.4 18065233.3 18074341.4 152083561.3 153460436.9 18148891.4 18159715.6 18034933.7 18206856.1 18101194.3 18462579.7 18098473.1 18302565.1 18026385.4 18049049.5 0 18045178.2 18184819.3 18137245.3 18040375.7 18135046.6 18173986.5 18155957.4 18148677.7 73396603.8 74384851.7 87394129.6 18362837.5 292.0801_24.9 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M_[-0] Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 292.0801 24.9 2 292.0867_33.3 0 1705350711 1673075615 1685193418 152523598.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987551535 2110191666 153114745.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100134654 1128251369 2291274915 2402132670 2743469790 2275550369 215754145.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209900157 2190722372 215632916.9 0 0 0 0 0 216019666.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1678927855 1574669417 2108724653 2459333995 1636765426 1775229768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550269004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387709822 1634470602 2811500798 1828476971 1510924196 495464830.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043962851 769702389.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281500628 863752309.4 2421874196 2253667612 1656264335 1664828603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2282871889 2217034449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603820644.6 622715052.6 849946627.5 0 292.0867_33.3 C11156 Triadimefon M-H Unique NA 292.0867 33.3 2 292.1123_102.1 0 0 0 0 449507.8 0 0 79473.3 203802.7 257491.4 0 332206.3 80350.7 235411.3 517537.1 4482.5 0 437779.3 0 151320.9 0 0 52177.3 0 253818.4 0 0 0 2457785.1 0 0 270960.6 0 59898.9 603791.5 0 0 101313.5 194952.2 416940.4 0 371825.9 0 0 0 1698445.2 221548.2 249074.4 0 0 0 0 0 0 596462.4 0 0 0 565675.6 1197207.9 1074452.4 0 0 0 0 0 0 0 858221 0 0 765257.6 441205.3 0 0 0 714732.2 0 0 57569.3 0 0 993011.5 298309.3 0 0 0 2044363.9 447377.6 0 0 0 0 0 0 1996982.9 164441.7 0 0 0 0 0 0 0 0 32646.5 0 0 0 0 261569.2 0 1129401.4 0 0 498939.1 0 0 0 0 0 0 1211291.6 0 623203.4 0 0 509297.5 0 131076.6 0 0 1439574.2 0 0 0 0 0 0 0 0 747537.2 0 1440279 0 0 0 0 0 0 0 0 0 0 0 466262.6 152297.1 0 0 435579.9 3852424.8 0 0 0 0 487641.6 130641.1 144685.3 0 162996 115052.2 172970.7 918179.4 0 0 136069.3 0 122737.8 979899.8 403577.4 0 0 172594.8 330959.1 108144.5 223867.5 118977.2 227509.5 393310.7 454226.8 292704.7 171693.3 174310.2 0 177050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8600.3 0 0 151261.4 0 1274075.6 0 0 393198.4 574303.3 44217.3 0 0 0 294104.8 132901.6 0 0 0 0 0 467064.8 1921357.6 0 0 77359.3 0 104106.9 0 0 0 175342.1 488060.6 0 0 0 0 292.1123_102.1 C10591;C12243;C16611;C19051 ()-Elaeocarpine;(-)-gamma-Lycorane;Citalopram alcohol;Diethatyl-ethyl M+Cl;M+Cl;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA 292.1123 102.1 4;4;4;4 292.1276_206.7 982412.8 0 213171.4 206212.1 497634.9 0 537670.2 199829.9 515543.3 420057.2 521136.2 768236.5 627391 641881.6 918933.6 12119.5 267077.7 437344.9 559277.2 168682.4 0 0 876918.4 223936.5 248098.5 770907.3 881114.1 0 597119.1 0 0 1561370.4 0 0 704546.9 1338819.8 0 0 751905.9 0 600873.5 1169186.5 0 0 0 425815.6 1490963.7 447852.2 52905.9 467071.7 0 0 0 0 655830.1 585663.5 439064.2 0 540901.8 688017.2 564377.3 0 659635.2 1560628 650437.1 0 593677.8 319786 464281.7 0 0 618252.1 480772.7 584731.1 244299.1 619489.8 349887.4 520141.2 0 265212.8 2347591.2 1096407.6 333732.7 477528.9 564657.2 384096.4 496885 671182.6 284294.2 0 663116.4 0 0 378373.3 0 0 1064133.5 0 324990.5 0 0 0 576998.2 442521.9 0 865370.1 1282151.4 438545.5 238526.9 0 985674.9 228466.9 774780.7 928922 0 762274.5 522111 336839.6 546437.7 1723940.3 609432.2 0 485636.7 841912.7 662449.1 565448.1 0 723091.8 0 572131.2 452652.8 768573.1 304728.5 0 779965.7 579523.6 899440.4 0 495506.8 788257.2 548359.6 514882.4 670296.8 338848.4 1387085.3 45739.6 0 0 0 0 349600.1 173189.9 0 450894.3 0 488444.7 433975.2 507792.9 0 595656.8 665945.5 463016.3 0 597354.6 643634.2 459503.7 0 384327.5 0 617782.7 662226.2 1498075 740400.7 139468.1 288441.5 1584935.2 0 383252.1 275336.7 691121.8 0 562193.7 911331.7 1336487.9 261452.5 0 1421789.4 850458.3 367779.2 599336.2 611551.5 772317.4 756338.7 0 575979.2 223004.8 0 0 0 0 82292.8 435207.4 441523.3 0 1133142 601191.4 598147.6 608170.9 1050290.8 0 563356.9 0 656452.7 943291.2 209078.9 584832.9 937624.5 621389 362925.5 655503.7 234998.3 355685.3 0 149524.4 0 652187 660729.2 91293.4 376404.7 613000.9 769901 847792.6 264174.7 402639.8 0 356579 892781.4 1046701.1 0 97481.7 809224.1 482492.4 1868512.3 724924.9 0 0 461853.6 292.1276_206.7 C18544 Simeconazole M-H Unique NA 292.1276 206.7 3 292.1616_179.1 0 0 109418.8 0 0 133964.3 104901 0 107317.8 313112.2 0 0 296695.3 0 117623.5 0 0 0 0 0 176561.4 0 118005.7 0 0 0 0 0 110852.8 0 1192596.3 180082.3 243764 0 70751.9 169195.7 0 0 0 0 0 108806.4 0 0 0 164473.6 0 85412.8 0 0 0 0 0 0 309850.3 72009.3 0 70242.8 11137.6 0 43284.2 0 0 0 0 0 0 0 0 0 0 342354.2 318951 343625.1 14671.9 0 159583.1 0 0 1018858.5 0 140995.1 96429.6 0 0 70510.5 0 127075.8 0 0 0 232972.7 0 0 0 0 0 100818.2 0 0 0 0 0 402238.6 0 140261 0 0 0 0 0 0 59615.8 0 138512.3 259531.4 468805.6 0 0 0 0 0 167323.3 0 143221.2 0 0 351575.4 0 0 0 660891.5 66196 0 0 0 0 106132.4 0 49356.2 64297.9 67505.2 0 0 364449.5 0 0 0 28912.4 0 9952.4 257204.8 0 0 0 0 327968.9 0 0 199812 63954 131865.4 0 0 0 219419.9 316431.1 104763.2 260241 0 0 0 683.3 0 0 0 202411.2 0 219285.2 88255.7 169555.9 0 356725.3 0 0 0 244454.6 0 120357.3 0 0 334746.2 192306.3 0 0 0 0 0 0 156620.7 0 0 0 89912.3 0 0 0 0 0 0 211170.2 0 0 0 0 0 863168.4 0 0 102882 145189.1 0 0 0 196517.2 256045.3 0 66107.1 0 0 0 0 0 0 0 0 0 0 0 0 78971.3 0 5005.8 0 0 0 109522.2 292.1616_179.1 - - - - - 292.1616 179.1 4 292.1636_94.8 265120.9 231269.6 189046.2 215421.5 0 0 71701.2 0 0 0 0 0 45532.4 0 177944.7 0 0 0 0 0 0 0 0 0 0 218792.5 234377.6 0 0 0 0 0 0 0 78482.8 111955.6 0 0 190767.9 0 72129.9 0 0 0 0 190670.3 0 0 194363.3 180370.6 227188.6 259670.6 239274.8 240322.7 278779.4 160878.8 0 0 88946.4 179042.7 117221.5 0 131802.7 132711.3 0 0 92743.3 93610.8 0 0 0 0 74847.2 0 235367.4 219936.4 191791.5 64328.8 0 0 0 125900.4 123916.7 94501.3 0 120708.4 117541.4 186001.3 0 267703.4 101157.2 192190.8 0 134346.6 0 0 0 188774.1 269611.8 228301.9 198063.8 236747.1 161552.6 100146 0 0 0 0 0 0 0 0 0 0 0 87109.4 0 0 0 0 0 0 211913.1 211892.6 153215.9 0 0 152777.9 0 125995 122255.1 0 0 0 139206.3 0 0 125708.2 0 0 0 0 0 119169.6 0 0 268565.6 299757.2 113003.4 212165.2 264768.5 216252.8 93387.5 0 0 115554.3 145434.7 69692.2 0 0 179124 131281.5 0 0 177777.5 124598.4 0 0 196711.4 97360.9 0 0 167743 249008.1 213599.2 0 0 0 0 170255.6 0 138588.1 88273.2 0 0 216875.7 0 179729.3 124666.2 180394.3 278478.7 148298.9 0 0 0 0 283845.7 144488.7 222703.2 220737.4 193922.7 257766.3 0 0 0 0 0 0 0 0 105485.4 0 0 0 0 0 0 0 0 103937.6 0 0 185304.6 214243.6 0 0 0 46814.6 0 0 0 0 0 0 118528 81555.7 0 0 0 0 174668 0 303373.2 192855.8 139999.9 220817.1 111755.7 292.1636_94.8 - - - - - 292.1636 94.8 4 292.1785_35.5 0 11866685.2 11522527.3 11288230.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13636977.3 14903478.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6895981.8 7563642.1 16328114.2 17757224.2 21588038.1 20984929.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16860230.7 16922083.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9602890.2 9423206 16317549.9 17982712.7 11245998.8 12031695.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10412251.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12697164.5 12985517.8 25628515.8 15205077.5 13360146.4 5637680.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16527113.6 6894794.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10734829.4 10006054.2 17407708.9 18621797.1 12435414.5 12048679.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18294717.9 18404753.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6782763.3 7052443.1 8080269.2 0 292.1785_35.5 - - - - - 292.1785 35.5 4 292.1998_157.4 0 78011.8 0 0 68890.7 143622.7 0 70263.3 136297.2 213331 518792.9 0 60154.9 0 0 75466.2 0 81809 133888 0 135897.9 0 0 151650.7 86750.1 0 0 72827.4 0 455427.7 89671.8 0 523983.8 80820.4 0 416690.9 0 68961.5 0 137638.8 0 0 0 0 174747.9 43956 74439.3 0 0 0 0 0 0 0 0 0 92980.8 100017.3 0 0 0 406175.7 0 51868.9 0 166649.1 0 73341.5 41424.1 0 291827.7 145548.8 0 321798.5 217987.2 0 348513 0 39170.9 0 0 0 72706 0 0 0 0 34809.6 78075.3 0 0 0 0 145930.4 0 0 0 0 0 0 0 0 116868.5 109690 0 0 0 0 114337.2 0 0 0 86399.1 0 0 0 460091.7 176881.8 0 0 0 370094.8 0 0 41820.3 0 0 0 0 0 0 234643.3 162915.5 52893.9 0 100050.5 0 0 0 82219.1 0 81778.5 0 0 0 0 0 0 0 0 0 144405.2 0 174086.6 0 0 0 0 0 18776.9 0 0 142874.4 0 151203.8 0 0 90713.5 163319.3 0 0 0 0 0 175829.6 0 469272.9 0 166805.3 0 0 0 24675.9 0 86794.7 0 0 0 0 90715.1 0 0 0 126388.8 64353.6 0 331331.8 223734.7 0 0 0 0 92965.5 78139.7 0 0 0 75011 129668.7 0 0 0 0 0 0 91086.9 544184 0 0 151892.5 0 0 0 0 0 0 254094.8 0 0 0 0 0 0 0 0 64337.9 0 0 151335.6 69584.7 0 0 0 0 0 0 0 292.1998_157.4 - - - - - 292.1998 157.4 4 292.2132_256.2 2323118.4 1163455.6 1837035.5 1617741.1 2307597.5 1654649.7 2119223.9 1709717.3 1392708 6702852.1 2132325.9 1517409.2 1290685.2 963666.8 1258319 2223243.8 2171809.1 2591116.9 2553472.3 4498377.8 6010662.6 1527272.5 1523750 1077727.1 2636836.1 1526040 1143331.1 1283386.1 3089910.1 2515113.3 3711807.9 1867919.5 3234062.7 2987090.8 1055831.3 1251383.6 1953158.8 2319106.5 1085709.3 3851350.8 0 3053157.6 4795007.9 1571633.1 4181791.6 773491.6 1979752.2 617890.8 1785313.2 2223835.1 0 440713.6 1580033.6 1467001.7 753853.3 1698788 3506299.5 1867660.4 616270.2 1922118.1 1256380.3 3121955.3 1119428.3 2099214.5 2852172.3 3214367.3 0 880107.8 2405687.2 3559919.4 3572294.4 4628779.9 1099070.1 845110.2 769083.7 3599791 0 0 3652793.5 2778123.8 1024745.2 846645.5 2300896.2 4438444.4 0 0 1825692.9 0 3707768.7 2055527.4 0 997788.1 1748442.6 2725644.9 1993283.5 3797898.6 4529968.4 0 0 0 0 0 6029637.4 0 2479503.7 3932132.4 2678883.6 2575379.5 5333655.8 1941289.8 1592784.9 3424103.8 3125765.3 1571162.7 3828023.8 1555804.5 1974514.8 2306453.4 1018103.7 893630.5 0 918044.6 2532706.4 0 2670328.2 4453230 1562151 4284829.6 1944866.7 1047549.4 0 1916879.6 1411591 1679476.8 0 0 2666515.3 0 941003.2 1359183.4 0 1268194 0 0 819940.2 2375376.2 1821335 810479.2 0 0 1522046.7 4481713.6 0 1270895.9 2099433.6 0 508747.2 1691565.7 1657089.4 451050.6 0 0 920815.5 5112750.6 1643588.5 5182415.2 2752124.8 2916265.2 4498722.7 0 1597112.8 0 910802.4 2110879.4 1442336 0 2888431.7 1561704.2 3579223.9 2853935.7 2613707.4 0 0 2846619.4 4130458.3 2675364 1096166.2 0 712019.8 1446334.6 0 1877517.5 3444795.6 1797124.4 2302741.3 0 1168935.6 1397192.5 0 0 0 0 2235095 4103426.9 2404335.1 2321995.4 1265520.8 1204322.9 0 1226079 1781185.3 1784777.7 1642557.1 0 1950833.5 1381518.5 2501233.1 3122085.3 972128.3 1682424.4 1120713.1 2280570.9 0 0 2654459.8 2709858.3 0 782748.1 1157905.7 7043916.4 1373122.2 4455405.8 0 0 0 2489747.2 0 2931758 2485228.1 0 0 2373737.4 0 0 0 0 0 292.2132_256.2 - - - - - 292.2132 256.2 4 292.236_236.6 0 0 0 0 924568.9 466444.1 809477.9 429490.9 652157.4 1167531.7 726638.4 1232483.5 170604.7 1132814.6 444337.2 127188.6 132526.1 385471 154008.5 2365795.1 550734.7 849958.9 0 569367.2 423926.8 0 0 1289507.2 776253.6 882434.8 0 333296.7 567567.6 0 458169.8 456009.7 1028911.6 1482911.9 216480.1 492909 0 0 1666434.5 479396.7 262297.7 241657 225442.4 327861.6 0 0 0 0 0 0 3429214.6 268343.3 450627.2 461385 357535.1 0 333210.7 551693.4 554261.2 272538.5 916534.1 634511.6 256830.5 337560.8 1081542.6 473994.7 1199615.3 2526828.4 399551.7 598948.8 0 0 1636243.7 297689.6 382273.7 410218.7 305664.9 360165.6 382452.6 344831 607269.5 251741.2 488447.2 808491.9 456443.4 268591.3 238885.8 362297.6 233513.3 679372.5 753559 1198696.6 598483 0 0 0 0 0 0 199011 0 0 1456060.3 589733.2 2842360.8 0 369251.9 256787.5 768565.4 0 0 1515614.1 1470214.4 231068.1 740618.2 2192952.8 0 464349.3 599995.8 0 1061898.5 0 340138.1 353069.4 243379.4 370018.4 135653.6 632564.3 442855.6 507191 267099.5 929081.7 253960.6 0 210158.9 385427.9 494848.7 422773.2 0 45053.7 482711.4 337171.3 0 0 0 0 0 0 183749.5 1541786.2 520182 201654.9 168847.3 661042.8 190952.1 509859.4 385841.1 174144.8 802801.7 1705537.8 938176.2 631939.3 272078.6 467535.3 306543.7 210365 961103.1 233408.7 1523332.6 0 0 0 329367 206015.8 0 835221 274413.6 1209978.3 188963.2 1151824.5 399303.7 250722.2 867325.6 317653.2 2139700.4 340240 766825.3 209760.3 399299.1 453593.1 349311.7 3166472.1 0 0 0 0 0 0 0 474760.2 309428.3 1342697.5 320577 418669.6 228154.9 616908.4 335984.4 287934.7 342316.8 305543.8 218475.7 1212664.3 554373 144948.6 347408.6 317580.5 288705.1 327974.4 0 0 2502504.9 440005.3 1528851.2 218799.7 572699.7 0 0 0 790520 346992.6 0 1320600.1 0 427771 260138.6 303801.1 908918.7 419693.4 1288232.4 0 0 0 2902421.2 292.236_236.6 - - - - - 292.236 236.6 4 292.8067_22.5 6014794.6 21781089.9 23227979 25067349.7 7376068 7614397.2 7538287.2 8550985.5 7236059.7 6719351.3 8927293.3 7395715.7 6500734.7 6680006.4 6519868.9 6828036.7 7537366.2 8051361.7 7308692 6418823.2 8159678.8 7338225.7 6497659.5 8929734.1 8552643.6 22459367.8 22906836.6 14672373.1 8344267.7 8428126.6 6730080 7563498.3 10193596.8 5942733 11167683.9 8313321.3 8068226.2 8097555.6 8748035.1 6758186.8 4804606 6291504.4 7025992.8 6532854.5 5874563.8 8070024.6 7487144.6 7679672.9 23077910.3 21329249.7 21800061.7 24242823.3 25227361.5 22558524.8 6321331.9 7683196.1 7493699.7 7480190.7 6207389 6653419.1 8777874.3 7741507.1 9878135.1 5994973.4 8160007.5 8073974.2 7593996.6 9030197.8 8307872 7661699.3 6919490.8 10495433.6 7214918.6 6534767.4 21064147.5 23252512.3 6433764.2 8654986.3 7821986.5 7092238.6 8407164.3 7109706.3 8379803.7 7281257.1 6321695.1 5864625.4 8022788.1 5654143.7 8161907.1 9844533.3 7257920.8 6172516.3 14604698.7 5315290 6532199.8 6035384.7 8714535.4 21289260.8 20440983.6 21822576.5 22131573.8 18818386.2 18429990 7570624.9 8069404.2 7161617.9 7365692.1 8219086.9 8410632.2 7193873.1 7699737.2 7871916.2 7966485.4 7783147.9 8287478.6 8107854.4 8473385.9 7185593 7890363.7 7288917 7250137.2 9490480.8 7023271.7 20326841.6 7282345.5 7269938.3 10057129.3 7276599.3 6742560.8 7143594.9 7141542.3 8682851.8 8979472.5 7870925.1 7482060.7 7988063.5 6948616 0 7392292.9 6864956.8 8099327.9 7235848.7 7883713.2 5936454.6 9163446.5 9407882.5 26543644.6 30687095 27287728.2 19400373 21108687.8 13337994.2 10108155.9 7131526.5 11760157.9 6940711.9 7370417.7 7066350.2 9209030.1 8094768.9 6329188.5 7244677.1 7652632.3 8451249.7 10001873.8 12025674.8 7028205.2 7477889.7 8705698.8 6685543.3 6077442.5 7005926.5 7829678.4 24559194.1 16467562.1 7753174.3 7203457.7 7528434.1 6836515.5 8314849.4 8978143.1 8251250.3 7092328.9 7048663.1 7306527.4 7431101.7 7202426.5 7215777.1 7931380.5 7734291.2 6804794.2 6765792.3 6771112.9 7762352.2 7721018.7 6278080 30453651.1 29634407.9 20158580.4 23030915 21524180.6 21754499 8135889.3 6935944.1 7769351.9 6248102.6 8426488.1 7057350.9 7043979.9 7366813.7 8612871.4 7417254.3 13437310.1 6916479.8 8303537.6 5393086.9 6911348.3 6389560.5 8661117.1 7621389.5 5756766.9 8505517.1 23296714 22075364 7020052.2 6581102.2 8892805.9 7494073.7 7190746.4 7649100.2 5833942.1 13591424.5 7212986 7445841.6 0 6648723.6 7124593.3 6845693.4 9405973.8 7792413.8 7432506.3 5916873.2 5171210.1 20753283.2 20341782.2 23281973.8 6530365.7 292.8067_22.5 - - - - - 292.8067 22.5 4 292.8179_35.7 14267072.9 0 0 0 15584081.1 15916502.8 15866189.8 12818139.5 14735420.2 12297404.1 15792657.2 10918827.6 13099994.9 11298639 15046677.7 11889930.2 13823989.4 14406725 14596855.4 16883199.4 13519643.5 13736172.4 11967169.6 13943222.9 16578830.8 0 0 11648403.5 21248997.1 16591427.6 14151556.6 14306000.3 10666025.8 10995608.8 10960084.3 12170991.2 9011484.4 15087195.7 9703249 10635549.1 11058825.6 8827906.4 12485759 13880936.9 11930837.1 16772425.5 16277339.4 9603362.1 0 0 0 0 0 0 13073747 14316336.2 12306704.5 12782000.8 16006314.7 15370698.8 16737086.3 18780032.9 15774729.7 12661879.8 17653780.4 18411998.9 14439152.3 14283465.6 17782426.7 18410233 14917387.1 11434847.3 11196813.6 15350174.2 0 0 13996073.8 15608707.8 13641585.7 15670879 13093188.1 17820092.7 20022249.4 11520497.9 11359504.1 11602232 10924006.7 13651584.2 14201952.5 10388842.6 14081754.3 10429439 8023051.9 12354910.8 11844135.6 12090167.3 11674767.5 0 0 0 0 0 0 14891325.1 16762606.8 14410959 16607759.8 14340242.9 15443570.7 18368088.7 17021864.4 14683680.9 17347908.4 14389023.7 17084641.7 13493679.1 13577009.4 11825107.1 12699218.3 12116249.4 12272951.4 15482072.5 11033727.8 0 15022774.2 12517449.7 18123311.9 11196839.9 11476188.4 14746650.3 13253984.4 10960853.4 13908805 12936399.4 13187671.5 11117723.4 13029795.9 12432890.6 13678964.1 13194941.1 12883953.2 13591640.7 12827038.6 11183973.3 13027862.7 16039713.3 0 0 0 0 0 0 10555693.6 10519046.7 14116316 10454573.1 10209323.4 9472803.4 6830993.7 16273118.3 11701738.4 12609734.8 12786979.9 12444302.7 11536476.9 17962154.2 12005435.5 11847378.3 14332266.2 15554580.5 14512433.8 12924605.5 13798610.9 0 0 12292374.8 17502097.8 19631229.7 15377892.8 17222578.9 16394188.9 13815933.5 11687385.4 12391892.2 11697336.3 11621808.3 15716228.9 10188081.5 17416085 14522597.5 14470545.2 14004495.2 12179320.6 13777700 15441604.2 13789351.7 0 0 0 0 0 0 16050041.9 15945942.1 14818524.2 15140882.4 13995902.5 18816005.9 13741725.4 11377613.7 14568892.6 13785730.7 15010394.7 16338735.5 16477565.6 16356615.9 14107902 13586715.8 14148643.2 13577361.9 11968977.3 16190092.4 0 0 17236673.1 14019730.4 14031847.2 15713962.7 14053428.6 14967330.5 13504842.2 6533244.5 11067971.3 11874262.7 14649414.7 10677031.8 9987970.2 13172247.1 9396504.4 12721068.8 13913861.6 10136106.9 7531214.8 0 0 0 10070533.9 292.8179_35.7 - - - - - 292.8179 35.7 4 292.839_37.3 0 0 0 0 611100 853179.7 0 0 624285.8 0 1266241.6 0 0 0 0 0 0 0 0 1018128.4 0 0 328893.4 0 726769.4 0 0 0 1146899.2 0 0 0 0 0 0 0 0 501387.7 0 0 0 0 0 0 0 0 583801.6 0 0 0 0 0 0 0 515867.6 611342.4 263614.5 409432.8 814513.1 1209599.7 831030.4 1325652.1 1044087.3 675985 958439.6 658470.6 936952.4 984421.6 1060808 1340199.6 832050.7 1005135.8 764219.7 783194.9 0 0 545389.8 880331.7 568634.7 1195530.3 675630 1447189.3 881318.1 0 0 854269.9 338543.1 0 1090961.6 814295.2 663032 391379.5 910691 442620.5 494754.7 799240.2 565775.4 0 0 0 0 0 0 1034977.4 1132623.2 759559.9 842011.5 806798.8 502759 1258046.3 657228.6 933514.9 985756.8 825381.2 673780 0 0 0 666381.3 0 0 0 0 0 1156461 0 0 0 0 0 554608.5 0 657453.2 367920.4 616285.9 0 1035000.6 0 0 405741.3 0 0 0 429724.8 664406.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706077 1024865.6 1386485.5 0 0 601500.8 0 0 0 0 0 0 638209.7 0 0 0 0 487514.1 0 0 0 0 0 0 0 0 580036.1 903132.5 894446.3 0 802292.3 865535 640115.8 524637.2 766642.6 0 1716097 927103.9 715560.2 865007.3 647542.3 0 773343.5 0 0 1261534.9 0 0 1180111.2 876545.8 0 791412.5 0 0 0 823901.2 516699.2 615831.5 0 0 0 600632.6 0 455243.7 772988.8 0 0 0 0 0 284375.4 292.839_37.3 - - - - - 292.839 37.3 4 292.8454_40.9 0 0 0 0 0 5736634.7 802348.5 0 665816.2 739380.5 0 1293841.6 2449333.9 3248916.9 0 773387.6 0 0 0 0 613602 1272727.7 761746.1 0 4090845.2 0 0 0 1510109.7 0 0 0 0 752255.4 5766065.1 0 0 0 0 0 556424.4 1605235.8 3263688.3 0 842318.8 3471177 284077 0 0 0 0 0 0 0 3582901 2153157.7 2226639.1 2141000.7 3827986.9 0 3616175.4 548803.8 2204881.6 721517.6 3961975.8 4786284.2 3976665.7 0 0 0 341719.5 1909145.7 3877466.5 851982.1 0 0 0 5901862.6 0 2919642.2 206320.4 0 10820.6 0 845500.6 0 740053.6 0 0 0 406097.7 0 241941.7 0 0 2976104.6 337219 0 0 0 0 0 0 421680.4 1727753 2917050.6 4991667.2 0 443872.2 981133.1 990041.6 5172460.9 900751 0 0 3803578.2 485333.2 0 0 63661.4 0 0 137188.9 0 4444699.5 0 0 151703.1 0 664604.5 2112733.5 2264768.1 1798401.5 5642097.1 2093175.7 2308798.9 4005998.5 0 203744.6 511068.3 0 4438417.4 0 0 0 0 0 0 0 0 0 0 0 2391214.5 2779938.5 0 0 1385465 1061224.5 0 0 0 630969.6 469488.2 3295614.6 1521998 1285558.8 850582 266188 0 566701.2 0 0 0 0 1656759.4 650115 0 2671776.3 0 4375679.2 1032827.9 720403.7 1394709.2 0 0 0 0 2317628 0 0 0 0 0 0 4304102.4 0 6995698 0 0 0 0 0 654311.3 0 0 2581048.7 941427.8 0 3900931.5 0 1574273.8 0 0 1003830 1755286.7 3627256.5 0 0 0 6720139.7 0 0 0 0 860022 0 951891.8 780861.6 0 0 0 0 767848.8 0 0 0 964231.5 0 953635.3 1260389.5 0 6217658.1 0 0 0 521816.1 292.8454_40.9 C03925 35-Dibromo-4-hydroxybenzoate M-H Unique NA 292.8454 40.9 3 292.8527_23.1 3257607.8 1628460.9 2388283.6 0 3359144.3 3558262.5 4192762.4 2836139.9 3587334.1 3935317.6 4048946.8 3864736.1 3958553.6 4006637 4490897 3876375.9 5217092.9 3217632.3 3958779.7 4059077.6 4675165.9 3941904.3 3364687.1 4538345.4 3993865.2 2011804.9 1372213.8 2208984.5 3833306.9 4261314.4 3735193.4 3802812.9 4536939.3 3325578 4012130.9 3800294.5 4054590.6 3892825 3482747.3 4160981.5 3918838.5 3810253 3640111.4 3829147.1 5105825 3887574.4 3973862.2 3245576.2 2489586.2 0 0 0 2343897.6 2127672.3 3628120.5 4202182.2 4031909.2 4079140.5 3318935.7 3071501.1 3987241.1 3546365.1 3987196.7 3398859 4070956.3 3919962.9 3738826.7 4155079.2 4051286.8 4620271.8 3399866.6 3848643.7 3449216.6 4454678.1 2278189.9 1804754.8 3478170.7 3831084.7 3969031.2 4654482.1 3575932 4082530.4 3332354.3 4130829.7 6376048.4 3425854.2 3843348.2 3571867.2 3943660.3 3280277.2 4364216.8 3724680.9 3280807.4 4004455.8 4650455.1 3812173.9 4067153.6 1960447.9 2326979.7 0 0 2031640.4 1896698.5 3790868.1 3348782.3 3428333.9 3924777 4229989 4018981.3 3730951.1 3203804.2 3699365.1 3941667.9 3444993.1 4285365.9 5282254.1 4292643.8 3766646.8 3677313.8 3809566.9 3570673.6 3969391.4 3644101.4 2097810 3793025.1 4170256.8 4635593.3 3845682.2 4162960.8 4202883.3 5505901.3 3812272.8 3845039.7 3851159.4 4341940.9 3087423.2 3568729.1 0 3529254.6 3289999.3 3079938.2 3570043.7 3410650.9 3589451.6 4504197.2 4492622.1 1911387.3 2253585.4 0 0 2160396.3 1711798.3 3479029.3 3471117.2 3240626.2 4135872.4 3596971.7 3236957.8 2706670.2 3773677.6 3680952.2 3321051.7 3932836 4815218.8 4976092.7 5896177.7 3645502.1 3467397.6 4562062.9 4205700.4 3921672 3887850.9 3972062.6 2452023.4 2380480.9 4171143.8 3809300.1 3628127.6 4207305.7 4021855.9 3548091.7 4228103 3353074 3211777.6 3315877 3221129.3 3342121.6 3188702.3 4132679.2 4337562.6 3916930.6 5815617.7 3043977.4 3088432.6 4014647.4 3928781.8 0 3204486.8 0 1396726.8 2173937.4 2442131 4593550 4291201 4476998.9 3904630.9 3852593.1 4176707.8 4243110.6 3768240.3 3879055.6 3192806.8 3726683.9 5425504.1 4042342.3 3928303.3 3653475.3 3886336.4 4349421.6 3841005.6 3907494.1 3890733.5 2409940.4 2417036.9 3854952.6 3442582.3 4628234.5 3895484.4 3664727 4834148.2 3954380.3 2938168.3 5036848.5 4067081.2 0 4003605 3202928 3514415.3 3822243.2 3746546.3 3993688.8 3362771 3489996.9 2475256 2077532.6 0 3831819.8 292.8527_23.1 - - - - - 292.8527 23.1 4 292.8816_43 830956.3 2488024.1 1231728.6 1139204.2 1700211.8 2532384.3 1703805.3 2098579.5 1619091.1 2603921.4 2836215.3 1243861.1 1621837.1 995697.7 2915805.7 1295015.2 4075894.4 2071007.2 1643429.2 1673117.4 2560214 3062738 1055113.1 2579290.1 3102355.9 873877.9 1196464.7 3110560.9 2232755.9 1620697.1 1718663.2 2196690.8 3180588.8 1346277.8 1253931.5 1700817.6 2843118.6 2320664.3 1662266 970972.6 933514.5 2203811.2 1420491 833423.9 764770.4 1670681.9 1663626 1784730.6 1041520.2 1071757.4 1221789.4 1171935 355798.8 200729.4 1326880.5 3000536.9 2639483.2 2204150.4 1385123.8 1448680.2 2705139.4 1301622.3 1217450.9 1220871.5 2738309.3 1720766 1746391.2 1554921.7 1494384.6 2552667.2 1494481.6 2778656.3 2330479.5 1767057.1 1145850.2 553944.4 1236722.2 1560138.2 2536752.9 1533760.3 1137212.7 2226228.6 1688705.4 2363653.9 3031921 3502527.5 2051743.4 2815817.3 2206270.9 2139236 1242534.5 1730598.4 1717189.6 2367567.1 3194217.1 2017269 2884477.3 691650.7 508698 1715206.1 2116613.5 996684.6 603273 1646910.8 1235716.1 1010418.5 1827726.6 1604170 1823975.8 2659456.4 1423350 1102488.3 1396594.4 1450672.2 2323081.5 2568954.3 2732976.3 1200250.3 2088001.4 2777109.3 1640715.2 2188918.4 1930781.1 991278.9 1231966.6 2778083.8 1083596.3 1908284.2 2847609.5 1217131.8 3065830.9 2791550.2 2267585.5 2345960.6 3537560.7 2645005.8 1846056.6 373117.9 2777313.1 1736435.2 2654595.7 1457325.3 2501927.1 997536.6 2262413.6 3463592.9 1362329.7 1258111.7 1014091.2 2304185.3 1734834.9 1561565 1083971.5 2350860.5 1922612.6 1003169.7 2599816.1 1755806.1 1513921.2 2347316.9 620944.7 4031941.7 1887414.1 2306329.3 2408675.1 2911618 1236880.9 1175369 2473778.9 944671.7 1118190.4 1012722.2 3361899.2 1147635 1542563.2 2044478.4 1117561 1292132.3 1199528.4 3599440.8 2185155.7 3139850.5 1919100.5 2088195.3 2015683.2 1302421 3071878 1385862.8 1265698.8 3275239.1 975007.7 1931469.3 919959.5 1268883.1 2110594 1129668.9 1494619.4 1029891.1 2222175.5 1396580 1611304.3 1091559.8 1289179.3 900925.3 2199602.4 3120753.3 1141213 1083089.8 2167820.5 967427.8 2228631.9 1101643.1 1604578.5 3804798.8 2009542.7 1101483.9 1115502 1811135.9 1454004.2 2632589.9 2196087.3 2598959.5 1452782.8 901499.1 2912293.2 2059106.7 2771586.2 914274.4 2620203.2 2852190.1 3804182.9 2070604.4 3040199.6 1234987.2 0 2746155 1208072.9 2027511.9 965888.8 1230748.8 1162015.6 2410512.1 751945.4 1408980.4 1457949.8 2699789.2 1602585.7 292.8816_43 C13377 Mercuric chloride;Mercury(II) chloride M+Na-2H Unique NA 292.8816 43 4 292.8994_32.3 1651730.7 795964.4 669686.2 664410.4 461438 942366.6 1473834.3 636077.1 1121012.8 591410.4 825820.6 1046040.9 0 697467.1 799970.3 2515816.9 286097.6 228286.9 140800.1 186487.8 638672.5 954429.1 505642.2 312962.3 256991.1 569505.4 844032 1001500.4 740901.1 595682 1989162.4 194450.5 1836457.5 98853.1 556626.6 333660.7 83483.1 238706.7 2174282.4 444272.7 778154.5 1702353.6 44431.3 263739.6 525356.3 563526.5 532654.2 1590407.2 756893.5 499407.8 561982 614797.8 901291 1368920.5 2476092.1 626910.7 794718.8 1176753.9 853562.5 711194.8 288619.2 683836.8 1215279.5 257135.1 338896.6 614236.1 767750.5 906516 345059.2 851760.6 457894.2 1106517.3 1076038.7 330158.2 785877.8 595489.9 726439.9 667434.2 196917.1 673583.6 364790.8 773034.9 1531569.2 16331 1080390.1 735852 582084.4 655461 1209599.3 739797.5 389813.7 2129299.9 0 274801.7 467175.1 1337176.3 342072.8 123505.1 406729.5 807307.8 503124.3 634445.4 639804.1 631323.5 486766.8 371732.9 935967.2 383974.9 70684.5 544640 248930 295818.4 314091.9 399422.4 1181152.3 396605.7 718634 1524138.5 594621.9 379659.4 98448.7 82983 2662648.6 244980.3 1244796.3 565780.8 899539.8 1256709 2597861.8 223771 124801.3 506255.1 1019699.7 1220562.2 40793.3 76685 572207.5 1837872.7 1282663.2 49034.8 1466189 514721.7 1864488.6 1855880.9 465457 516882.6 480114.8 359907.4 571545.4 621191.4 283590.6 110075 2686952.5 458019 346928 1815202.5 867678.1 896393.9 864807 139478.5 1868076.7 1016299.9 521564.6 354480.5 1240505.6 678931.4 583594.9 753971.3 924869.2 1505807.2 751835.7 93183.2 1580796.5 201463.7 219691.8 838068.8 314282.2 388690.8 177775.7 487675.6 296672.7 1151112.8 768898.2 539426.7 917874.9 714988.4 461294.4 332897.8 228138.7 2105950.3 37951.1 1227621 2983668.6 1073835.3 53747.2 1158878 92183.2 164373.2 238917.1 468595.1 527679 364290.1 230302 841214.7 240964.7 505681 725947.1 564465.7 787193.6 1158120.3 907134.1 459472.6 3798822.3 1039819.4 513849.5 437404.6 928803.9 726237.3 558602.3 639523.7 1975827.1 582201.2 265998.9 248553.7 466487.9 526716.4 1725568.9 645194 244599.3 353937 943083.9 864105 709870.4 632244.2 541148.7 216874.5 502461.9 208457.5 2640480.9 708429.4 505640.3 744107 1918633.6 551886.7 324277.9 631202 266288.5 292.8994_32.3 - - - - - 292.8994 32.3 4 292.9404_64.2 0 0 277559.4 633856.7 0 591682.5 332480.4 855266.6 1377847 162288 236999.9 391986.4 0 334963.8 358207.2 193647 0 546500.5 0 0 388902.8 285106.4 417326.1 417709.2 0 668540.1 0 0 70509.6 413500.9 290635.1 0 0 314958.5 187130.8 454769.6 150400.1 0 382526.9 385939.5 0 0 0 0 813564.7 372504.6 0 361825.7 429022.7 114689.9 0 0 1658775.8 132475.3 12041.8 465049.2 526153 198271.9 454944.5 311491.2 714436.7 632536.5 341738.9 258289.7 390578.3 465911.6 0 413157.3 465877.9 0 0 0 496122.5 178206.1 447704.6 0 469323.1 316758.3 25339.9 558620.5 300121 216180.6 512909.9 0 0 321639.9 391450.2 407922.4 0 0 0 0 324976.9 499811.4 0 376746.7 0 292655.5 374427.8 0 0 439707.8 256851.7 210349.5 282825.2 204617.7 0 362454.3 836454.4 0 325703.5 1134517 0 0 0 0 481799.7 944900.5 217609.6 0 0 366206.2 445354.3 700272.6 391661 0 466632.2 357546.5 0 0 194577.9 214146.2 419653.3 0 0 294795.1 301338.2 117353.4 193229.6 197476.2 183430 0 0 382470.3 464877.6 0 646955.8 931085.9 0 0 65736.3 193326.2 76758.1 445401 0 561844.1 487976.4 122504.4 274119.2 584732.5 165529.3 0 478223.9 452687.6 549813.1 56494.3 352657.7 344211.8 0 618921.6 450768.4 422632.2 243459.6 0 0 179032.9 1089548.1 448409.3 335900.6 321449.4 232535.8 0 309609.7 278354.5 1532897.9 0 305832.9 734724.9 286309.5 0 0 355539.4 0 508149.9 0 444797.2 0 0 0 0 0 0 0 318843.5 1453499.4 0 329444.6 299275.4 248117.6 552369.8 309796.3 344740.7 325200.2 0 0 266447.9 493922.7 0 330128.9 1426375 263411.5 391723.1 228237.8 272349.1 351185.4 296154.2 0 337898.5 417614.8 0 0 0 270850.7 486280.3 254781.7 0 316105.7 931986.2 329531.7 0 296400.8 350513.8 0 210081.9 0 0 372352.5 292.9404_64.2 - - - - - 292.9404 64.2 4 292.986_26.3 22522213.7 15217778.5 17805719.8 18546301.2 17757349.9 19197696 15198316.5 22346650.7 12786691.9 14107763.8 7041096.3 9886199.8 20866195.8 5414472.7 7944686.4 12266681.8 12420405.9 21109813.7 9668956.4 17519987.7 11110748 11343447.8 13949434.3 8598077.5 7867728.6 25475610.2 24712421.4 6004809.1 16591014.4 10749394 12103290.2 23326350.4 9044799.1 3523526.5 2180151.6 8171568.1 10736770.2 5714133.6 13904814.1 21101962.8 10815508.9 9584728.4 10595069.1 12981597.6 5190327.6 12141785.1 16698979.4 16577003.4 20883770.3 18768318.3 33490587.3 46485783.3 17795576.7 16324637.5 12983834.1 10663370.1 12452758.1 13910512.5 13988457.4 16947061.3 14830981.5 8294634.4 12279535.7 12646414.2 13024607.6 7694520.1 14889440.8 10332880.7 13456988.4 13520163.2 9346723 10615210.5 13344998.1 13346332 15046687.5 16815413.1 11744965.6 11376365.3 16040190.9 10254677.2 17693641.2 13496252.9 13130778.5 14647225.1 11028767 10377206.2 8494445 9684734.5 20062532.6 6324001.4 12756193.6 22264876.9 13376876.6 8494552.1 11171771.5 11760277.3 10377026.3 14660480.8 14891335.8 38455338.9 41634140.4 16064393.9 14859691.6 8679037.4 14554018.7 15499967.2 15281073.1 21602568.1 13684086.7 12033279.6 10864974.6 13901658.6 15157080.8 11184699.4 11572101.1 11466427.6 11186453.5 9205220.4 16804404.4 10137714.1 10500186.7 9564478.5 14228546.3 11758118.4 12678531.5 21157797.6 9575579.4 13613411.8 11167441.3 11691123.9 11103688.5 11004948.8 12652530.7 13322009.6 12888352.8 9412447.3 12528981.7 2169725.9 12381210.7 10176066.4 15454076.9 11794180.2 15294455.3 13924345.3 19197362.8 21333971.8 15932301.2 17650033.5 40735066 41776802.5 10983276.2 13238028 21023840.5 10018774.9 6875350.1 13951620.9 10528636.7 14013754.3 16461273.9 12072916.4 8278475.1 24489324.5 9607358.2 10647095.5 10415048.1 5586408 8154562.5 10798828.2 8626907.6 11375660.5 11744183.5 13264286.4 7648038.4 18414409.3 17378814.5 10542228.6 11662847.1 14311456.6 11104270.3 11302450.6 10811516.3 8387525.9 12135493.1 13295484.6 17577868.4 16336604.8 8358141 24559491.6 11368254.1 14498814 18594665.1 15155936.9 21643619.2 22648964.6 11081315.8 6456213.2 15321598.4 10320963 32870950.1 41634280.2 16525768.6 10568152.1 11572728.5 15790031.6 6016113 9029399.9 11400424.9 10859124.6 10618300.7 12212884.4 17460242.6 14637291.2 5462595.1 15171763.5 11054179.4 9603779.6 13340384.3 12485310.1 7326514.2 7668518.3 18242171.3 15894194.2 18097490.4 10584927.9 19490641.7 19589576.4 11284462.3 15659262.9 8337176.4 24575735.9 14609458.9 22214504.9 7233529 8198813.2 1159521.1 12183080.1 14041711 15438460.3 13913215.2 9218750.9 10684977.8 11991235.1 19981502.7 12357805.7 15833394 29993379.9 20230999 292.986_26.3 C04175;C06248 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate M-H;M-H Multiple NA;NA 292.986 26.3 3;3 293.0491_26.2 29441031.5 10495203.7 31141119.9 32221563.4 44041715.1 30482129.3 50309822.3 44556574.5 31461239.3 24059650.1 49523511.3 53586106.7 36307581.6 39552740.3 49985777.3 42672597.1 37838265.1 26752518.5 23068572.9 29164812.3 30300194.2 46132101.2 50733187.2 47952404.7 27894862.9 31623156.4 33618148 48861899.3 35730690.3 26981880.8 34810280.8 32941241.7 27450379.4 46208339.1 20518533.5 41950362.8 24551583.9 34548153.9 53252131.7 26504370.1 19158434.1 27068173.9 26276298.4 37929382.2 37667234.9 43061277 26550550.6 27370110.6 34187169.6 31696565.6 8785866.1 11616688.4 31832317.6 29082798.6 29970043.9 27668293.9 42724576.5 29530678.8 51181851.4 47083617.9 31695178.8 42628831.6 45740782.8 52236016.1 50099427.9 30166399.3 29960020.5 58340933.7 30281415.4 26906008.6 25633951.6 26424881.7 28023053.6 28763753.6 26898895.4 30958236.3 38225163.9 46933434.9 31506633.7 30200579.7 31839565.2 57651797 26772864.5 50130478.5 47221589.1 39116512.1 26994950.2 41062366.4 26776801.3 37289794 46354277 28020603.6 26401408.7 38003071 27070569.7 44394946.7 24248365.7 28186113.8 29091214.4 9355575.4 14916494.8 29909238.7 30195476.1 48713727 32151603.3 50489387.9 33057896 26187101.7 31572615.1 28816718 43390762.1 45816367.1 32044687 38671785.4 31535652.5 37834457.2 30320792.5 52588894.9 42101753.9 27746827.2 43944754.8 31893744.3 28115327.3 32162464.5 28901855.6 27884801.4 19437964.8 42332419.6 51127623.6 45390160.5 43965471.3 27209046.9 26579479.4 28693604.2 28627284.7 47296503.2 50431141.2 11365391.7 41509578.4 41019767.9 45656973.5 26650518.9 45798389.4 41004689.6 31487675.1 44942393.6 31295508.4 34429599.8 14422549.9 12794808.2 30055780.6 27710793.2 45664423.6 50048077.2 24923337.6 40725492.5 30471792.4 53160842.5 30505653.1 30610608.1 28556549.4 29372547.5 38759048.1 28917462.7 27034207.7 18163377 26455522.8 29811282.9 47101935.7 57616047.2 51460409.2 36094500.4 45747293.1 34799643.1 29302415.8 39046588.2 26823414 45166526 29167668.1 33054574.5 28005465.8 32012517.2 37571880.8 31368698.8 44645189.5 28826300.4 55679948.2 27755953 56019065.5 27475836.7 32435733.5 47077393.6 26891164.5 29111241.8 33223932.3 47506539.5 30106970.8 20048392.9 13399141.9 11015130 28873986 27924045.1 30775350.6 49565931.4 49718082.3 45026739.1 46436499.4 47986449.5 55414869.6 30048837 32334509.8 40500926.8 29749066.8 42931578.9 31710629 47653725.5 34661424.4 41674156.6 28488730 35409450 29965071.5 32996737.3 29065582.6 27782786.6 31548934.6 35579887 44795449.9 51309531.7 55250586.8 34171633.2 31409057.4 21062773.4 35658538 35745514.1 9089605 28513943.2 29960621 52856477.3 28138363.4 27506231.8 40907919.9 29041145.3 38897373 29205103.1 28756387.3 11986345.1 24238567 293.0491_26.2 - - - - - 293.0491 26.2 4 293.0873_35.6 0 222291379.2 226680191.4 228619080.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272995721.4 280589857 0 0 0 0 0 0 0 0 0 21279385.9 0 0 0 0 0 0 0 0 0 0 0 150494223.2 155458583 309419439.5 334224509.1 372886452.8 355361338.4 0 0 0 0 0 0 0 0 0 11679445 0 0 0 0 0 0 0 0 0 0 298125667.9 309134219.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210060289.3 200438538.8 277721201.9 344497426.7 239836147.3 250951962.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218417533.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222892215 251754272.6 368828531.1 253452857.6 237497331.3 89104356.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296137196.4 124945491.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189738485.4 139303271.2 333763194.5 308198953.6 242739541.5 245036842.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328124094.8 330354379.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107006738.6 105767401.6 130751575.4 0 293.0873_35.6 C11156 Triadimefon M_[-0] Unique NA 293.0873 35.6 2 293.1051_102.3 0 0 0 82817.3 286109.8 0 0 0 0 0 0 0 0 0 355407.6 0 0 280351 0 0 0 0 0 0 0 0 0 0 1282957.5 0 0 150715.6 0 0 400930.2 0 0 0 0 0 0 0 0 0 0 971587 208924.3 150554.5 0 82430.3 0 0 0 0 0 0 0 0 217469.3 613953.8 531948.6 0 0 0 0 0 0 0 407382.6 0 0 340968.5 148462.9 0 0 0 219217.6 0 0 0 0 0 423456.4 0 0 0 0 1266978.8 64507.3 0 0 0 0 0 0 1216685.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634473.4 0 0 227355.5 0 0 0 0 0 0 560908.1 0 0 0 0 0 0 0 0 0 825992.1 0 0 0 0 372277.7 0 0 0 374438.2 0 861441.8 0 0 0 0 0 0 0 0 962963.9 0 0 250684.2 79732.4 0 1305744.3 243753.6 2383871.6 0 0 0 0 0 0 0 0 0 0 54415.7 543169.9 50229.9 0 0 0 0 611586 0 0 0 0 0 0 0 0 105061.3 193537.2 254714.3 0 68716.7 0 0 61690.7 0 0 19238.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748641.7 0 0 0 0 0 0 0 0 251672.6 94800.2 0 0 0 0 0 245298.4 1101429.8 0 0 141859.9 0 0 0 0 0 150379.6 0 0 0 0 0 293.1051_102.3 C09570 Tutin M-H Unique NA 293.1051 102.3 3 293.1392_46.9 924630.5 6001763.6 27863510.8 27283663.9 944831.9 1201268.3 987887.5 683631.6 1018847.8 0 685312.4 678623.8 0 465009.6 0 653805.1 665663.1 0 1092156.5 1023455.3 0 1009952.3 1360308.3 0 0 28671313.4 30162930.9 798967.3 523303.2 993892.9 0 1265258.7 759109.4 0 974831.3 767148.3 937550 815466.1 2371079.1 545191.3 3148481.1 628283.6 0 791985.2 864105.1 1433043.6 0 0 27958792.6 26940628.3 6662026.7 4876087.5 24544033.8 24276324.3 0 0 0 0 0 12516.8 0 0 0 0 64876 0 0 0 0 0 0 0 151483.6 0 24020092 24699302.7 296194.5 13400.9 0 0 0 0 0 0 0 0 0 345595.8 0 0 117231.1 13897.3 171507.1 0 0 0 0 24882708.2 24136953.3 5055493.1 5299175 24748823.2 25053404.9 1815644.5 311685.6 0 0 344858.6 485316.5 1004675.2 1410319.6 290336.5 1136996.9 768184 0 0 0 371108.3 0 696309 0 830668.2 0 25393639.5 0 0 0 1101638.1 586842 810787 0 0 417804.1 0 0 0 0 396400.3 604840.5 480748.5 458390.5 0 395725.5 246483.9 0 0 29601430.3 31400731.6 5859149 5465647.7 27165412.2 22132734.6 610775.5 268690.1 271018.6 0 926924.6 0 142895.3 700311.8 0 0 343793.1 247921.9 521832.1 75708.6 0 0 557117.5 0 314602 234511 0 25015580.8 22989750.9 304262.1 279690.3 0 0 130049.6 466697.2 289774 0 572510.1 0 1238397.2 0 187968.3 491472.7 0 347463.8 0 800211.5 0 0 0 33716296.2 22890482.9 5620972.1 5627512.5 26021553.1 25264376.3 15008.9 99209.8 1211969.5 0 137899.6 0 0 71085.9 294027.2 304711.7 98095.6 679149.4 28741.2 125235.2 0 0 0 143914 0 561542.1 24536302.9 23809495.5 16371.8 0 0 83141.4 0 258493.4 0 0 0 0 106852.8 1211867.7 137595.5 0 226744.7 197179.1 0 0 0 25888771.2 25443822.4 6076292.1 284605.3 293.1392_46.9 - - - - - 293.1392 46.9 4 293.1759_284.9 6655078.8 6537748.9 7093144.9 6976806.1 5951679.2 6723935.2 5798326.3 5045951.6 2805542.2 3222226.7 8207356 5512525.1 4354946.2 3663564.4 4184784.8 6545892.9 6923108.7 7494227.9 3129617.4 6278103.9 5344256.6 4796969.4 3943016.6 4347020.6 5758090.9 6445533 5994132 5610783.3 5735528.9 8594237.7 4143074.9 4077201.7 6649407.5 6452373.4 7703345.8 4461679.3 4474426.5 5889793.8 3980639.1 6256588.2 5599106.1 4394290.3 4468639.6 6956464.7 5796724.5 3533056.7 8482370.5 4093799.3 8523653.8 5606112.7 3451969.7 5915143 5049024.8 4979643.6 4024669.4 5429029.2 5717850.7 6442743 3039080.7 3125677 9570848.9 4849594.7 2786628.8 0 7399846.2 6376340.9 4681669.7 5403820.7 3727447.3 5860404.5 4399881.4 5657573.6 5581435.4 6034920.7 7981099.2 9158235.7 4179210.9 5070722.2 6577274.6 5689365.5 5408936.8 6040873.5 5234231.5 5992424.2 4972379.9 4130073.2 5355284.8 4317087.5 4735790.3 6747360.9 4880183.1 5499722.7 5485004.3 6088956.7 4734660.8 7734644.6 5617898.4 3220560 8613481.2 8006706.5 4733689.1 5214862.5 4720572.1 5817420.5 5707082.9 5605286.6 4888710.4 4643223.2 4864320.3 7256498 8968623.1 4282142.4 4456835.4 3821301.2 4151637.7 4289353.6 5075164.9 5365220.9 7631954.5 5084970 5187237.5 7050763.1 4701515 8185441.1 4660273.4 4929274.6 7579957 5918051 7479046.8 3742589.1 5399821.7 7256018.7 4862917.5 4962424.3 5257437.4 4937934.1 6368411 7515241.2 5705421.7 3228304 4121297.2 7604153.3 3923504.4 3259681.1 7309473.3 8293050.1 6585197.8 6392321.7 7686228.5 9436327.8 9063337.5 3053709.6 6712006.6 4766258 8353350.1 3845370.2 6352492.1 5328922.6 7592148.7 4679539.7 6709829 4786667.3 4218001.1 6311816 7391869 6315369.5 4986653.7 6721725.7 4407955.8 8850367 5324385.2 4612790.7 5738644.7 6751542.9 5734778.4 4424724.7 4636722.8 5654816.8 5867320.1 5704864.7 4775785.8 5496004.7 4994322 4892232.4 3381530.7 5262903.7 7699661.6 4709710 5456301.9 3714199.6 3656423.6 4490411 4771340.1 5510245.8 4519885.3 3361793.3 5036354.2 6721175.2 7749627.4 6228829 6612026.8 8988449.5 3701495.5 6855991.8 4347991.1 7769963.4 6058050.6 5673593.6 3920378.8 5281641.7 5323105 5664658.5 5402291.2 6773342.5 7756362 4663674.2 4487064 5288396 4265393.2 5803276.4 5362866.5 4345895.7 4433739.5 5743330 6648846.8 5856675.4 3705540.9 4896979.3 3605170.4 5560968 4965026.6 6208238.4 4311972.9 8774128 8586884.9 6769367.9 2994120.7 4155519.7 4246202.7 6131031.9 6135566.1 7152207.8 3227223 3651586.7 6141460.6 8252742.1 6522998.8 293.1759_284.9 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M-H;M-H;M-H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 293.1759 284.9 3;3;3 293.176_77.9 1792324.9 1931916.7 1249931.4 1415014.4 3190115.4 3521514 3456344.6 4492371 1926743.1 2741679.9 2482758.1 1959924.7 2222766.2 1544415.6 2904788.4 3215958.1 1878898.4 3884199.4 3145666.8 4733595.9 2427542.5 2365713.7 3254696.4 1770547.7 4419838 1645068.8 878373.6 2461555.9 1924316.6 1866667.9 2472110.8 2063774.3 2244406.9 3312563.3 4513475.6 2135216.6 1846094.2 4697163.1 2260343.7 2811690.9 2842746.4 1988797.8 4203607.8 4931761.7 1758105.1 4263687.7 2893335.2 2447519.3 1467384.7 301644.5 604560.2 2182626.9 1054782.3 1239830.3 2957424.6 3997413.1 2440674.2 3194578.5 1264950.8 4194039.2 3529742 2512161.1 2614503.6 0 2440568 5496246.8 2884732.7 4013758.2 1417169.5 2471501.7 3166549.1 2376295.1 3440634.1 1152226.3 1099956.6 533451 1631163.6 2176907.4 2794318.9 3051492.6 3083389.1 3596063.2 1933844.9 1770092.3 1882601.4 2621088.1 2028895.4 3052757 4667338.7 3183718.7 2532020.4 3066635.4 3087856.7 3528369.7 4336349.6 2118769.8 1759959.3 1476812.8 2006014.4 633715.9 1544790.9 961220.9 1203515.8 4091861 3746689.5 4438327.9 1928494.2 2825950.5 1801067.5 4439936.5 1608301.9 2411193.3 1655846.2 1953709.1 2519193.6 1998283.7 4633236.4 2567604.8 4892931 3014728.5 2395220 2406199.2 2148600.3 2071309.4 1937912.3 5620542.7 2342894.9 1677602.2 2214835.8 4223181 2066982.6 2530685.2 2426977.9 2217967 1637246.7 2656667.7 2706947.2 1493236.3 3730213.9 2602205.2 4784499.4 2061964.7 2050002.8 1654157.7 4339313.6 4327679.8 1679647.3 1641441.8 1275060.1 622711.8 2173157.6 2463564.4 4889357.2 1679415.4 3261936.9 1705433.1 1934823.2 2574434.3 1694532.2 1759940.5 3210204.2 3923436.1 2728551.7 1489599.9 2978373.4 3686817.4 2435771.6 2085864.7 4872089.5 2447092.4 2160128.6 2783004.3 2650252 1539031.7 660450.2 1561707.9 1309619.5 2151311.6 2962138.1 2230805.8 3782793.6 3249845.4 2687137.8 1861012 3446277.6 2909496.7 3348348.6 4256520.6 2128447.1 2316327.8 5344872.9 1498909.2 4744850.6 3171211.7 3858314 1969911 1192450.6 2385352.4 786243 804415.9 1893287.2 1518627.5 3200755.9 4715619.9 3514878.5 3302213.7 5391025 1858574.3 2270956.7 1647728.4 2400490.5 2543654 1224917.8 2128457.8 1684125.8 1370715 2087123.8 3549174.3 2870681.9 2632992.6 2522299.7 4464739.8 1749442.2 1092178.9 3982015.3 3746774.2 5166763.7 2117349.6 2759322.6 1571384.9 2533269.7 2815276 1798975.1 2443032.1 3527201.3 1772660.2 1517841.3 3841567.9 2547640.5 2761768 3460697.8 2940145.1 4218121.2 1933462.7 1463951.8 812170.9 2327725.9 293.176_77.9 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M-H;M-H;M-H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 293.176 77.9 3;3;3 293.1774_198 309446.8 32456624.3 18779117.7 25496330.1 16048116.4 9267499.2 5623896.1 0 2354826.9 19298701.6 13979424.4 11956859.8 1185988.6 14316909.8 17383858.5 1797572.2 0 24295744.6 1079525 10919236.3 33986562.1 20087221 4051845.9 28237497 18096571.3 6884812.8 9273473 1968763.5 21204296.4 16045010.8 0 4617509.2 4224618 16245912.8 0 5048388.4 24573339.8 15161046.7 0 0 10187067.3 14581312.5 13093567.5 3090220.6 8646228.1 8333729.4 4053559.6 3861552.7 11889796.1 7995962.8 7733530.5 5958622.2 10821696.3 11377559.6 7251951.9 9010634.9 11132786.7 14676948.1 4563098.8 8887955.8 10891899.7 12752053 7539223.7 80056038.4 7794266.3 5235300.2 7833299.3 5252687.6 7933832.9 11467351.1 13805176.1 5865578 14004591 8492070.3 8666577.1 10011906.2 6875593.7 14131101.3 13934046.6 22113710 6926791.3 18570810.7 7316268.7 12484273.4 8967977.7 4506581.5 8987452 4679115.4 13736218.9 6161003.6 8413997.8 7858304.5 7527056.6 8706868.1 14062192.7 9075097.2 19905408.5 10522176.7 10806575.3 6242666.9 6396828.9 15077005.8 16690297.2 4092494.9 14150408.8 6519998 50407008 10487025.3 6439604.6 4402652 12175261.2 10147237.8 800810.4 18390523 4782840.6 12933843.9 6029349.3 1718857.3 32053277.8 10969471.9 1872696.3 1457815.5 4668484.7 17369295.4 36282586.4 4756912.1 10029118.5 5505785.9 4937865.5 3375152 5962529.9 8224698 10656952.5 11162945 10108733.1 19051693.5 39414937.8 7297334.1 5473747.4 8114507.2 1316708.1 11053766.8 7998578.2 9259432.5 3615414.1 2798860 11786848.2 12468680.4 7527225.6 10808482.2 17512643.2 8998733.5 12661649.9 4805540.3 23661939.7 16368432.1 5433908.5 585139.1 0 14297605.9 14942282 0 2314990.4 21755114.8 4480894.2 14843325.8 24121610.1 40164015.7 748969 3924940.7 10745829.2 23975518.4 10663829.6 10049238.4 9657008.4 8977704 23195830.8 1945400.4 1445113.5 9712055.4 2312936.4 13214868 23953792.7 13682522.4 10180992.4 7515891.4 0 29509074.3 0 12291223.4 760058.7 13470560.7 4320569.7 3168614.4 5698389.7 4553948.9 12803504.1 15515989.9 8121775.4 20848094 17298012.3 6455296.5 4336482.3 14934043.2 1655517.6 0 20125913.7 7038238.3 6590162.6 13733986.2 15746758.2 0 31306339.8 11948231.8 23832051.9 11199916.1 18286174.8 0 9354699.5 461522.5 11027629.7 21894845.4 8904244.6 11297299.3 3488630.7 3799387.8 20586956 11157813.2 5757454.4 5337642.6 12770344.7 1638487.9 0 8128182.2 10955554 15955812.8 24849859.9 9102363.4 25283849 8809406.9 0 6019392.2 13737198 12587303.7 10422614.1 14937708.8 127532.5 293.1774_198 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M-H;M-H;M-H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 293.1774 198 3;3;3 293.2073_255.8 2988990.4 1481745.5 2370154.2 2097622.1 1937280.9 1017709.9 508017.5 1303642.3 1931700.1 9291050.8 2642119.9 1064908.8 1683676.7 545275.9 1009171 1755327.2 1928559.7 2572779.9 3313709.3 5706809.6 8424278.4 1574711.1 648567.1 1137459.5 3238273.9 1968275.7 1647257.8 1825162.6 2298874.5 2752283.7 3312258.1 2315386.3 4333718.3 4001621.7 1387192.7 1618708.4 2634074 2108157.5 531148.5 5131985.4 259368.9 2538746.6 5996152.1 2201661.7 4965709.3 527261.9 2490834.5 787385.7 1488283 1433166 769462.9 1272570.8 3738018.6 3350325.7 1499747 1632686.9 6291070.3 4764508.5 926192.5 2564330.7 2725130.9 4227666.7 1138233.7 833245.1 2038004.2 6122183 293186.7 495756.2 3497376.8 6403882.1 2839942.4 4890669.6 179209.8 1889311.1 1949831.9 1264879 0 312001 5156620.6 4198690.1 640387 835011.4 3258325.1 848035.1 584495.1 0 754161.9 1528330.4 1650295.3 1506422.5 2086709 3579902 284829.9 2920547.1 2115408.7 2402150.1 4929190.7 863446.5 687019.1 0 85323.6 1120056.9 952945.1 1516376.7 6503125.9 1174372 3927164 1212883 6287252.5 4893525.9 1029380.5 1438542.7 1599275.5 1045729.8 7671571.9 170734.4 2829213.7 972059.7 1849163.8 1955604.5 0 2191624.9 1569355.4 1331688.1 2243172.1 3326906.5 3354507 967800 1529275 916395.1 0 4046871.1 3091815.7 2757259.2 1178957.2 5102930 993369.8 0 1271221 3963937.1 4299950 772667 0 0 633338.4 2181068.4 2627870.5 2281404.5 87432.4 0 1167466.6 282690.1 3455349.9 5538709.4 2984925 0 708462.2 3468743 1819908.7 1437378.6 5344298.9 848003.6 38427.2 2324170 1527970.5 4365847 1302348.3 1099738.1 103156.6 1270731.2 666016.6 2425490.2 2188593 1641398.1 369862 1166563.5 3510768.6 6643832.3 5849573.6 4625365 324880 4817026.4 4082130.1 3609647.3 2920696.8 2412856.5 1800567 2336513.1 0 1840556.4 0 463900.9 1154737 3004663.1 2674341.9 1783035.2 3793471.8 2506017.7 1154799 798519 1838380.4 1451535.4 4568331.4 3320983.8 795783.8 1784606.9 2965400.8 4772881.7 832502.8 1161473.6 1120014.8 2121384.1 2210755.3 1003783.1 2291539.2 2245721.4 8678945.4 2106262.3 940980.6 1978425.1 4979018.6 2325045.1 1657250.6 1330407.3 3419490.2 2725738.5 608331.9 4194451.6 2539414.6 1357407.6 5359876.5 2325699.5 836092.2 1376015.4 0 1582261.3 0 3466736.5 1375747.5 1533901 0 1500765.4 5537631.1 1079671.2 1586893.3 345233.5 517540.7 293.2073_255.8 - - - - - 293.2073 255.8 4 293.2122_186.6 4268591.3 38792925.5 29730653.4 35586515.2 8038114.1 6807079.8 1745467 5948809.4 9519146.2 19575171.8 75322015.6 4124325.9 5247367.1 2633882.1 4895321.7 5499434.3 2835206.6 10060025.1 22669639 11954556.1 7138025.3 5452022.7 2689050.4 19889142.4 7578917.6 39346939 39526770.1 15461812 6466292.3 65733846.6 7230892.7 8212748.2 50396671.7 5219420.7 3803946.9 39339314.7 25105917.5 5542351.1 2066040 9546040.3 3401130.8 5359887 9101848.4 6941843.7 11382781.3 5849176.8 5075826.8 5774098.6 35742258.6 35258637.3 48261171.2 58760663.6 50979903.7 50257391.4 12813907.1 3974556.9 10133310.6 13277514.6 6238226.5 7365200.7 7029669.6 29974388.5 3253117 13617411.2 6529976.3 10996399.8 2851097.1 3867867.8 10370336.9 10414847 27013268.4 12977637.9 6653965 11420981.8 50298747.4 53066805.8 1217576.2 4626374.8 7961783.4 8674066.8 9740258.9 6694260 11758789.3 1770291.3 5779285.9 3483062.7 7887412.4 7096474.4 8485066.1 7256034.9 4786360 12950103 7013620.6 8853651.8 5075661.2 11997042.6 16609329.9 48920828.3 48402414.8 60225190.2 56844920.3 47525916.2 48191489.4 6736538.9 10448943.5 2583806.3 10206658.5 6304467.5 12542247.9 9303097.5 6852887 10851309.8 5860802 6104895.1 44756354.5 6343584.9 30158550.3 27452777.5 5701195.4 8971996.3 1807064.3 30272845.5 10589866.3 47935435.5 5321045.8 6168283.5 8375779.5 7187491.7 17270122.1 1677383 3140713.8 22530908.3 9860062 13052443.3 6409992.4 14100686.4 7057196.9 2771386.2 8072927.9 9857590 7370608 9425801.7 3474728.5 2590408.6 9525123.3 3707522 57296091.4 57680380.7 56574123.9 60660052.2 50604002.3 45237344.9 5210072.8 8604478.2 8472861.7 6343107 7250242.9 8084625.1 5574414.3 10477019.4 14019389.3 4474258.6 18585670.1 8756507.5 21237516.3 8484605.7 8729996.1 11203962.9 22077048.4 5147943.3 7489396.3 2596851.2 2489228.9 49753062.1 45173383.3 16650823.3 25557815.1 4722320.3 12651176.6 6516843.9 13390968.5 1837483.8 3961987.6 4847721.7 16007455.2 9129508.7 8668557.7 5921487.9 2762535.9 11768598.8 3118945.1 8133277.7 8753535.8 15732467.2 8761404.5 2764135 65531417.2 42939295.8 61000026.6 59399309.1 49430677.7 48861320.1 9951794.9 9429507.3 4120546.4 7728303 10533496.5 8490723.6 3686562.4 18990771.9 7997540.2 13470607.4 9129844.5 6159094.5 5195480.5 5467137.7 19842854.2 4043655 11928232 5777862 5293401 6753618.1 48898621.7 47232030.4 9565205.7 12147234.7 32818791.1 6843155.2 2920732.7 9251317.6 1826378.3 12370505.9 8234698.1 1975279.8 1428995.6 9000811.8 7259172.5 7236741.2 30745133.8 10310708.7 1027623.7 12786216.4 9371351.4 41119323.8 48941884.1 63337184.1 5759212.9 293.2122_186.6 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 293.2122 186.6 2;2;2;2;2;2;2;2;2;2;2 293.2486_254.5 3995055.3 3760679.1 4003185.4 3772523.1 5439810 3781319.7 2164490.7 5222063.4 4532348.5 11072850.2 6833581.8 3346058 4120885.3 2133232.1 4396211.4 4885157.4 4393332.3 6120212 5457247 8533843.6 12622263.7 3669682.4 1991967.4 4213385.7 6553701.5 4328345.3 3846200.8 4516410.7 3814713.5 7080501.5 6022154.9 6535080.5 8060129.4 8278577.7 2487369.3 5610762.3 6016556.2 5679178.7 2199621.7 7316895 849180.5 4489262.8 8503020.1 6643425.9 7298478.6 2692442.1 6409268.7 3251350.4 3309276.5 3488432.9 2758288.2 2779080.4 5771891.7 4635187.6 5858424.9 3376468.1 9056788.8 6706961.3 4422352.8 4040508.4 6200206.3 6479321.2 3182777 6506038.3 5138160.7 7457856.8 1872097.8 3436029.5 6510113.7 8589352.3 6577119.2 6998032.8 2721592.6 4446584.1 4736782.5 4184985.1 1672891.6 3159757.9 4898578.6 7774096.9 3745304 4823464.3 6197081.8 6805522.2 6103209.9 1182509.7 8109313.3 2415310.4 4109609 4843389.5 2473373.6 3123140.5 3228885.3 2851820.7 7991856 4282052.2 13363502.9 4553126.4 4596054.1 2499647.5 2505897 3921617 3834097.3 3649855.1 9022844.4 4751474.9 6659215.3 4502912.4 8885399 7352394.5 4461985.6 4303250.2 6739084.6 4123316.3 10673029.7 2996435 8918681.3 5011318.4 6633381 6383506.7 1062372.5 6647682.4 5864286.1 4052371.8 6996233.4 7842038.3 3759933.2 4406293.5 5780944 4593086.3 1903785.8 9510434.9 7552160.8 4946545.4 3002417 5300543.2 4929109.3 1921773.7 6229575.6 7600077.5 3390131.8 5455780.5 1241514.9 1449827.6 5157367.5 5531012.9 4332927 4289865.4 2664583.2 2793845.4 4035654.8 4910884.6 2692079.2 1613751.5 10874327.3 3567353.8 4714768.1 4734741.1 3786832.3 6302086 3633085.4 5095684.5 5104684.5 9279326.2 4980663.2 6203703.3 6974136.9 7644190.4 3222334.8 4274159.5 6462395.4 1690644.4 3052287 4860392.9 4795646.5 2487909.2 8344793.4 3604867.4 8726139 4688277.4 4192273.6 2535927 4986716.1 6184693.8 9224623.8 4688297.2 5351477.7 2628973.3 3047153.7 7104620.5 1607865.9 4115538.5 5933655 9826162.2 8040372 3331781.6 5781332.2 3438272.9 2952104.2 3113264.3 3954159.5 4422801.9 7294928.4 5787686.4 4062038.2 4671100.1 7759734.7 4535219.6 3651472.7 3762138.5 3157331.1 5927357.7 9023701.5 4555683.1 6177310.6 3904351.2 12565379.6 4263244.4 3995932.6 5192466.9 10109890.8 5529315.9 3820120.3 3651659.3 6057037.1 7203608.9 5287383.6 3810143.2 6487984.6 2593543.9 6774650.9 3885242.5 3601529.7 5284612.5 2506743.5 4827744.4 1346988.8 8858164.8 4833653.1 6094560.1 677321.5 7477582.7 4798241 3830801.5 3538681.5 2366866.9 2987222.1 293.2486_254.5 C08366 Sterculic acid M-H Unique NA 293.2486 254.5 3 293.2711_175.4 0 1119753.7 190116.5 102199.9 71424.4 46642.2 0 0 0 0 0 45120.5 0 34990.3 41449.2 0 0 79917.4 0 1156127.8 106372.7 86010.1 365436.3 156129 78333.4 0 0 0 73089 0 0 0 0 0 0 0 164081.6 6781.9 0 0 0 36980.5 0 0 0 0 0 0 45491.5 0 0 0 0 45071.9 0 0 0 116020.3 0 0 41098 0 113207.3 1727786.4 276845.6 0 0 0 41504.8 0 108446.6 0 159641 0 0 220833.9 711558.2 142724.1 77904.3 336026.7 0 168885.5 0 115742.2 0 0 0 0 46586.1 0 0 0 214694 0 114754 0 265419.6 0 0 0 0 44391.4 85219 0 86290.8 0 513887.7 113526.8 0 0 59632.6 21091.6 0 129156.3 0 58660.1 0 0 309183 496258.5 0 0 0 132453.4 309354.4 0 81173 0 0 0 0 0 19229.4 49663.3 0 0 377411.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85653 64161.7 0 0 0 0 0 0 0 67595.1 165491.7 135246.2 74180.3 87397 0 0 0 63200.2 0 0 0 0 55175.7 0 0 0 0 87359.2 73535.9 53067.4 0 1877199.7 0 79501.6 0 0 0 0 0 0 0 0 0 0 0 34110.4 0 0 0 0 0 0 1828.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337031.1 0 0 0 0 0 0 0 0 0 0 0 0 0 327626.3 850.5 0 352634.9 0 0 0 0 0 0 0 0 293.2711_175.4 C11733 Decamethonium M+Cl Unique InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N 293.2711 175.4 4 293.304_170 0 56094.7 94909.9 108973.1 0 0 0 0 0 0 457258.1 0 0 0 0 0 0 0 561887.2 0 0 0 0 48495.4 0 59215.7 93784.8 0 0 320778.7 0 0 189586.7 0 0 172135.4 46615.2 0 0 0 0 0 0 0 0 0 0 0 56098.7 59053.4 113843.7 118156.8 61210.6 88097.5 0 0 0 0 0 0 0 564850.4 0 0 0 0 0 0 0 0 101405.5 0 0 0 92813.8 113998.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47686.9 88801.1 160769.8 228936.7 105336.5 68135.8 0 0 0 0 0 0 0 0 0 0 0 194236.3 0 0 43616.4 0 0 0 37232.2 0 66399.2 0 0 0 0 459552.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115446.6 106738.4 75359 155780.4 147510.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103250.3 113455.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116363.7 206077.1 103099.4 203584 185723.8 128651.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89916.3 94382.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187867.2 0 0 0 0 83211.3 18516 241711.9 0 293.304_170 - - - - - 293.304 170 4 293.8403_40.9 0 0 0 0 162265.1 0 0 0 575268.9 556372.5 0 0 0 0 0 0 1017975.1 501824.6 0 0 0 262658.8 0 0 0 0 0 0 1687585 410456.9 1179112.3 0 234938.8 0 0 235972.7 0 0 0 515645.4 574944.4 398597.5 2091722.9 0 570856.9 0 0 0 0 0 0 0 0 0 0 1591353.2 280287.1 314490.7 0 0 0 0 1637894.8 0 0 471044.9 243233.7 231285 0 0 0 0 0 0 0 0 0 0 0 0 739664.8 0 0 0 854543.5 184056 759789.4 0 0 0 732866.7 703747.1 701190.6 0 0 0 0 0 0 0 0 0 0 680246.5 0 0 423400.9 0 0 601309.1 0 330888.4 0 478549.8 0 402771.8 1246832.5 0 0 251947.6 0 0 0 0 0 0 724662.1 0 0 427925.2 0 2574036.4 0 462327 0 0 442946.4 0 0 0 0 461256 0 0 0 0 0 0 0 0 0 0 1834221.6 0 0 421931.2 0 162322.9 770864.6 0 0 0 319679.7 0 0 0 0 0 0 0 0 0 1190712.1 0 0 697343.3 0 0 204465.6 0 0 68526 0 1858789.4 0 0 0 0 288482 0 0 0 434662.9 0 0 1260171.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1045896.6 0 822419.1 0 0 0 0 0 0 0 0 0 0 0 0 0 377265.7 285196.3 0 0 0 0 0 0 0 0 0 0 0 0 0 293.8403_40.9 - - - - - 293.8403 40.9 4 293.8842_38.4 2035121.8 400146.1 867560.2 342394.3 2499185.8 791876.2 1081241.1 1939961.2 1178643.2 885440.1 1105933.8 1278485.6 927303.3 2228718.1 1011323.5 720894.6 863776.3 1432938.8 1671165.2 953057.5 956209 1212274 1002836.7 968337.3 1019766.7 0 0 1328906 1817979.6 1285789.2 1195409.7 1098704.2 977472.3 781324.1 1173026.2 977568.7 1487581 982692.2 1164336.5 874533.8 959075.6 1575647.3 801403.3 1830475.9 1177804.9 1298291 1249084.4 1178446.8 0 0 0 0 0 0 1049034.9 906681.5 655708.5 770023.8 1769650.7 1700276.5 1373172.2 2537586.9 1139836 1200758.9 1721916.4 982209.3 1662725.7 1262777.4 1955618.4 1648143.1 1373145.5 954778.2 950960.4 958164.1 0 0 1121153.6 1328960 1219782.6 1181273.3 988051.7 1711532.6 2442987.6 1044053.6 846103.6 1664007.9 754323.2 2000360.7 1135883.8 964235.1 1303135 738249.9 1148030.3 739060.6 827568.3 1149985 992444.4 0 0 0 0 0 0 1351298.6 1820536.6 1436299 1075922.8 1928398.5 954550.5 1658784.9 1541673.3 1165822.7 1683283 1237762 1420948.7 1252930.9 693846.6 2253640.5 1200513.1 595029 1165249.3 2226459.6 810574.8 0 679021.6 788868.7 821116.4 796474.9 1098093.3 1045351.8 1425659.3 1120587.5 1022326.6 2335287 1084364.1 1093302.4 923858.7 0 665755.7 1021307.3 1332991.9 1133259.7 1539991.1 1048007.4 1158919.9 765776.2 0 0 0 0 0 0 915098 783460.3 0 1168949.3 941028.9 1270399.5 1038791.7 1361920.5 1395260.9 1149568.7 771579.6 650934.4 1597325.1 3121788.5 887972.8 918462.5 735862 873962.2 1016509.5 1336992 1157218.2 0 0 846176.3 1205169 1574736 985468.6 1544625.6 1162116.4 968635 1190104.4 967252.6 1229642.1 1558975.1 902211.3 1473733.4 1630103.8 993269.1 987470.6 1464913.4 1089868.1 2150511.6 985311.4 1249061 0 0 0 0 0 0 1151988.2 937746.7 1011970.8 736576.7 1639973.2 1953606.7 1323783.7 981503 1365002.1 1299548.9 1489573.3 1623133.6 2211063.4 1146636.7 1294159 2056625.8 976962.2 1045698.6 786465.5 2008021.8 0 0 1273225.3 1341061.8 1058007.9 2160541.4 1314699.8 668500 1808862 1231846.3 601780.5 769142.4 0 633079.2 1133900.9 1073686.4 877009.9 918336.2 1093484.9 646451.5 764678 0 0 0 1000938.3 293.8842_38.4 - - - - - 293.8842 38.4 4 293.9682_29.9 0 0 0 0 2242375.1 0 3041230.1 5790831.3 0 0 5435815 3905085.5 1734999.2 1789684.4 3753403.9 3096864.7 2339457.3 0 0 0 0 2854806.7 2637467.2 2769427.3 0 0 0 4571290.5 0 0 0 0 0 6947629 0 3550775.4 0 4184516 2836891.9 0 2174141.1 0 0 3325403 3655780.1 6274543.7 0 0 0 0 0 0 0 0 0 0 1993045.5 0 5302015.5 3140051 0 4749037.6 4092224 3268426.7 6170484.9 0 0 4053332.5 0 0 0 0 0 0 0 0 4357270.9 4410492.3 0 0 1398018.6 4372599.7 0 4096371 2058960.2 2418286.4 0 2236187.2 0 2851391.5 4188498 0 0 4561622.2 0 3637379.6 0 0 0 0 0 0 0 2492706.7 0 6048928.5 0 0 1711109.5 0 4522417.6 3782088.4 0 2884367 0 2453955.6 0 3839633.4 3835224.7 0 1404934.2 0 0 0 0 0 0 2942073.4 3567562.1 3845998.5 3029087.3 0 0 0 0 6644649.1 3531457.3 2482576.4 3933260.6 5326851 4153018.3 0 2370346.8 1475790.6 0 4986070.9 0 0 0 0 0 0 2643379 2063366.4 7234947 2264144.7 0 2640408.8 0 0 0 0 2784421.9 0 0 0 0 0 5595382.3 3138368.3 4142490.9 2514523.3 3024001.5 0 0 2725281.9 0 3771198.2 0 0 0 2591708.1 3821362.4 0 4410708.9 0 5723567.8 0 6163976.9 0 2201065.1 2638978.8 0 0 0 2697742.7 0 0 0 0 0 0 0 4018307.9 2000010 3689399 3683112.7 4906743.5 2446518.1 4151989.3 0 3534561.3 0 3728810.6 0 5201179 0 2550717.4 0 0 0 7619701.7 0 0 0 0 3056113 5888550.2 2281841.8 2612057.3 0 0 3903274.9 0 0 0 4638749.5 2367495.3 0 0 2264114.2 0 1709588.3 0 0 0 0 293.9682_29.9 C18928 Dichlozoline M+Na-2H Unique NA 293.9682 29.9 4 294.0524_24.9 2895078.2 0 2670773.3 1120435.7 2696147.5 2490592.4 2342054.5 2874081.2 2792453.1 1252097.3 2644799.5 3203958.3 1852839.4 2260417.9 3172032.2 2201622.4 2702117.6 2680710.5 1743279.6 1723129.5 1574635.1 2721397.8 2818570.1 2400469.6 4557512 1220226.4 2086804.3 2455090.6 2645452.2 3782048 1901212.7 3378574.8 2483450.7 2966240.4 2613839.6 2332862.4 2284868.6 3139194.8 2946679.3 3288229.7 6683348.1 4757464.7 3595768.8 1895237.9 1974622.5 3093590.7 2378358.7 6382093.5 1025777 1257741.7 0 0 0 2021792.8 2944298.8 3420446.9 2822032.1 1576234.4 3181133.6 2956456.9 1634024.8 5373341.4 2796407.4 3354018 2662366.4 1677105.3 2175688.5 6121278.2 1644717.1 3935884.5 6068228.4 1744218.5 1745955.7 2134156.7 0 1752834.4 2106382.3 2868761.4 1905960.4 1695369.7 1208915.3 3329769.9 2840610.2 3433383.4 3912961.2 2099600.9 2172539.1 3194936.2 2243908.2 2019767.4 2830180.9 2098108 1657947.6 2718734.4 1970946.5 3083816.5 2910381 0 0 0 0 1321855.5 0 3449390.1 2794290.8 3177196.7 1701020.1 1662837.5 3257468.4 1651084.7 3146477.1 3157523.3 3735181.8 2849783.5 1836625.4 2467434.1 1833486.1 3152234.7 2587640.5 1817369.6 2340740.1 1786889.3 2336676.1 0 4157550.5 5740653.4 1252836.5 3561295.5 4366752.6 3211902.5 2871651.3 2233917.9 1752433.4 1852733.4 2201584.5 4321924.2 3852178.9 3096583.7 2532758.5 2036808.5 2536328.5 4577060.8 3340483.2 3714164.8 2602587.7 3286682.8 0 491675.8 0 0 644606.4 0 3006034.5 4085148.3 1656581.1 3381924.3 1919938.7 3868106.4 1883591.2 3681914.7 2221337.5 1759665.5 2488337.9 2966646.3 4464903.8 2005385.2 3822712.3 2948310.1 2750033.7 4263489.8 2569954.4 2561017 2305324.2 0 640967 2137696.6 2330963.2 2549594.4 2372698.8 3008981 3024708.5 2552877.5 2235011.7 7321020 2670251.4 1988704.2 3455888 2773381.8 3585479.6 1568367.6 2523416.5 3115052.2 1812563.7 2217464.5 1757499.4 3178160 0 1060334.2 0 0 565477.5 1065543.3 2162373.2 3401906.4 4689494 3150975.6 3605136.7 2581542.8 4592810.2 5020119.7 3212006.7 2368067.4 1222476.7 3269669.1 3818750.4 3527781.5 2274160.6 3183350.9 2263234 2673786.3 2214418.8 1299016 0 0 2203097.5 2492331.9 4126145.6 3426380.8 2042667.4 2487124.8 2777560.2 2583625.2 3259475.9 2340276.5 470760.9 2099721.9 0 3936853.1 2021992.8 3157639.5 3346959.2 3606340.7 2664781.9 333270.7 985941.9 0 3032398.3 294.0524_24.9 C03373 Aminoimidazole ribotide;AIR;1-(5-Phosphoribosyl)-5-aminoimidazole;5-Phosphoribosyl-5-aminoimidazole;1-(5-Phospho-D-ribosyl)-5-aminoimidazole;5-Amino-1-(5-phospho-D-ribosyl)imidazole M-H Unique InChIKey=PDACUKOKVHBVHJ-XVFCMESISA-N 294.0524 24.9 3 294.091_35.5 0 23891148.3 26320626.5 25173112.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29896055.5 31737050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16740819.3 16792165.9 34252994 36791200.2 44713860.4 42965478.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33827008.3 35610618.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23280247.8 21885867.1 31585993.8 39193783 26258116.3 27429343.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22279488.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25749969.9 27500051.1 46553376.4 30651650.5 27583778.1 12917674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31947058.5 15673625.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23822343.2 22184221.1 37856704.6 35382806.9 29201007.1 29163836.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36346405.8 38306772.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15734741.6 15497564.1 18730678 0 294.091_35.5 C11156 Triadimefon M_[+1] Unique NA 294.091 35.5 2 294.1126_30.6 1082007 0 0 0 266997.3 1481647.7 1349361.4 1383831.6 5138366 2038375.1 4141863.2 5317120.4 794480.7 461640.7 1796998.5 2040356.5 3209317.9 1008887.3 1475289.7 2868749.2 1853433 1910440.4 859173.6 1857291 1229969.4 0 0 808918 2842055.1 4917748.7 3005393.9 1031548 1925177.5 1708807 189505 1743119.8 595571 714561 0 981555.2 3740029 5057651.4 926514.4 2159401.2 1906719.6 1229956.8 1984592.4 0 0 0 0 0 5776485.3 0 1334660.1 2102306.5 1581981.4 2128752.8 329386.2 1571283.5 932795.7 750099.8 3134982.1 680353.8 394585.4 1721520.3 4161145.6 1882063.4 439234.7 379241.4 1312748.8 2598735.7 1505645.8 554281.7 0 0 329181.4 342572.7 2862185 1599153.4 3356766.6 303135.9 4391762.6 1401127.6 1370693 3411142.2 1893966.9 3648542.3 1721732.7 1098875.9 4714079.5 1908494.5 4296219.2 1568713 1498699.4 2418331.2 1386458.8 0 0 0 0 0 0 422112.3 3494040.9 2828628.2 786237.7 1474930.4 712345.3 2705865.9 1051830 1440860.4 413412.5 3447596.9 3170314.9 0 288635.5 3502411.5 2322058.8 797212.6 1654498.6 1017285 2869766.3 0 167262 0 3341853.1 2601027.5 3809022.5 1529792.1 2347206.7 974034.7 2001002.8 1370648.2 5175052.4 1496681.9 1134621.5 0 1504927.9 1957978.5 3481806.9 304734.6 1061188.6 1429136.5 3818062.7 3125007.3 4137591.2 0 0 0 0 1999302.4 4392999.3 1797428 0 956855.6 2651223.6 3472618.2 2143714.3 1323720.2 2054298.3 1366810.1 1239650.8 1021433.1 2919425.1 363676 686249.1 1952197.9 696361.8 3248489.4 1522636 811726.5 2640145 0 0 0 1603510.7 471494.7 2257504.6 2699235.9 0 1619930 1419073.5 0 1483164.6 621681.9 4475788.3 2430112.4 1033988.3 1835804.4 3079323.8 1349104.1 4297497.8 664989.1 5917258.7 532610.9 0 0 0 0 0 0 3515159.2 1499566.4 56249.2 3253247.6 2649377.7 4780013.8 923854.7 417714.1 3964755.7 4081472 3953746.5 68094.8 845476.6 3002715.1 2818266.4 1842024.2 646733 477860.2 1313710.8 2582182 0 0 112466.2 3759684.2 896969.5 1724379.5 2583333 1220827.2 3211904.1 2563871.6 70369.7 1605532.1 0 1746439.5 1660446.9 1995660.7 2769412.6 2931742.8 877067.8 1433202.6 978843.9 0 0 0 64909.5 294.1126_30.6 C09588;C09589;C09613;C09670;C10699 Mecambrine;()-Mecambroline;Pukateine;Xylopine;Japonine M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 294.1126 30.6 3;3;3;3;3 294.1429_45.2 846935.6 0 4319774 4389211.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4508229.6 4121439.6 0 0 0 0 0 0 0 0 0 0 0 0 0 789967.6 0 0 0 0 626649.5 0 0 4273405 4437673.6 1427772.7 155480.8 3739542.9 3949196.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3657782 3250072.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4061929.2 3987341 2350083.6 761081.8 3872280.9 3970732.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3875193.3 0 0 0 0 0 0 0 0 0 1059630.6 0 0 0 0 0 0 0 0 0 0 0 0 4859380.4 5053975.1 829992.6 357636.5 4025405.4 3486518.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3390814.7 3500459.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5299991 4982662.7 367670.9 360010.8 4459566.2 3596524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3853460.7 3894971.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3820613.4 3719305.6 677634.8 0 294.1429_45.2 C20279 (2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+Na-2H Unique NA 294.1429 45.2 4 294.1816_175.2 117588.1 4632052.5 2686812.8 2529052.3 2247003.8 1883026.4 749994.5 0 0 2084209.2 1802053 1614679 0 1926567.6 2019963.6 0 0 3188738 73548.2 1181654.8 6881103.1 2689209.7 777773 3817712.5 2363338.8 1081683 1231279.4 0 3074879.9 2685055.7 24653.6 0 180366.9 1823631.8 0 810254.4 2964197 1753184.9 0 0 1311944 2081738.1 510655.9 860212.2 1410121.1 1318255.6 84342.7 532537.6 815506.5 854824.2 1175423.9 637693.4 1357189.7 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15818915.8 16435608.6 13990913 15357992 14237920.5 19717471.7 14044065.8 12195784.6 14528443.3 13988922 14981575.5 15977814 16687450 16170032.9 14121198.4 12699614.6 14305925.6 12608384.7 11653353.5 16918524.8 0 0 17049641.6 15421363.5 14349660.8 16519205 13887660.8 14134799.6 12783847.7 6180414.1 11199887.3 12696760.8 14712231.1 10624927.8 10724895.9 13601033.8 8470532.6 13205317.9 14189215.6 9875446.5 7444244.5 0 0 0 10022766.4 294.8148_35.6 - - - - - 294.8148 35.6 4 294.8432_40.7 0 0 0 0 0 0 1864236 0 1317217.4 1845271.7 0 7035391 917843.7 7085333.9 0 0 0 0 0 0 0 3073704.2 1928590.2 0 0 0 0 0 2896935.4 0 0 0 0 1501777.2 12989555.6 0 0 0 0 0 1351438.6 3598515 0 0 1935195.5 0 0 0 0 0 0 0 0 0 0 5264454.2 5128155.8 5350144.6 0 0 8756723.9 983861 5148900.4 81042.4 8472135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1961950.9 0 1790858.7 0 0 0 0 373754.9 458540.2 0 0 0 0 0 0 0 0 0 0 1083298 0 0 0 0 1006487.3 2454536.4 2144069.7 10603152.3 2202347.3 0 0 7701649.4 1217250.9 0 0 0 0 0 0 0 0 0 0 366449 0 1485303.8 4758602.2 5054747.8 0 11714823.5 4548874.6 5173266.3 0 0 18463.2 906576.7 0 8965806.7 0 0 0 0 0 0 0 0 0 0 1336329.2 5633897.4 7415798.6 0 0 3171742.8 4252690.4 0 0 415126.2 1390114.5 0 9294370 4104901.5 3637853.3 0 565019.5 0 0 0 0 0 0 4883975.4 1664799.9 634670.6 6847337.3 0 0 2068112.5 0 3921734.4 0 0 0 0 6441863.4 0 0 0 0 0 0 0 0 0 887688.8 0 0 0 0 0 0 0 0 0 1242489.8 0 0 0 0 0 2202288.7 1383702.2 0 0 0 0 11592724.4 0 0 0 0 0 0 2046328.6 1497480.9 0 0 0 0 0 0 0 0 0 0 1862768.4 2702603.7 0 11151357.2 0 0 0 0 294.8432_40.7 C07490;C15232 Trichloroethanol;222-Trichloroethanol;Zineb 2M-H;M+Na-2H Multiple InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N;NA 294.8432 40.7 4;4 294.8811_43.8 282263 175221.6 327504.7 229571.7 359640.3 489613.3 478931.6 385299.7 401700 352948.2 347004.4 401732.3 364895.7 403685.6 251857 339777.7 354704.2 375130.4 292337.8 432257.8 391009.1 1031469.2 386544.8 411891.2 383587.2 201233.6 164554.9 478633.8 449509.5 385275.6 493900.4 495033.8 508843.6 130770.8 307623.8 362091 367566.2 525556.7 418473 356914.5 237177 333876.3 332224.8 306892.2 265179.5 437549.5 387813.6 305509.4 307260.9 387537.6 315986.4 593439.5 249965.4 323023.4 302099.3 363460.9 225353.7 383960 362362.9 370907.6 463523.4 238774 423111.3 275930.9 395087.8 396300 489877.3 373738.3 354266.2 435952.1 420052.4 339731.3 409299 321122.7 980623.3 281319 406384.5 320103.2 353926.6 399901.2 338774.8 269235 414381.4 203848 378563.5 393065.5 354216.5 329709 413173.9 465230.1 284645 129759.7 371154.2 330018 304625.1 308024.7 454608.7 225791.2 737251 310094.3 409757.7 239537.9 384307.7 375610.7 277906.6 384189.4 260351 692880.6 479373.3 321085.7 493698.7 87219.4 269925.2 397303.3 316525.2 457024.9 231239.8 69034.9 466096.8 388349.3 283723.4 340610.9 288938.1 524133.9 437069.6 468956.6 296237.9 410323.2 304413.2 479957.8 310319.9 452658.1 426187.2 408404.3 280425 135339.4 332895.5 207069.1 361218.4 434741.5 343520 330459.9 521408.7 196759 551864.6 481852.8 499776.2 432389.4 459934.9 659625.1 561261.5 489924.3 355619.5 392281.8 449919.3 261977.5 441546 277321.9 357918.3 378212.1 285965.1 304180.2 388303.3 362857.1 384998.4 395830.2 475235.6 250748.8 372943.6 60546.9 117389 351511.1 263433.3 427716.4 624407.6 305620.6 371909.4 450117.8 530538.5 444173.7 279453.7 126887.1 257650.2 299331.9 512332.1 358564.2 367137.6 481785.6 362011.9 196937.6 351970 337222.1 199287.3 420871.1 359233.4 215225.3 560626.2 519377.9 493568.8 474890.8 497371.2 574797.2 268901 393506.5 554917.5 199944.7 235405.9 259369.7 325482.3 330679.6 344450.5 294277.2 642285.2 469413.9 420492.9 465719.6 462627 210564 383805.9 444160.7 388286.3 428616.3 222990.7 296975.9 452926 470702.8 256673.3 184866.5 328213.8 411926.6 270282.8 622714.3 288302.1 386623.5 0 306143.4 239535.7 378712.5 293549.3 349257.6 465319.3 134243.9 135375.4 310611.4 484802.7 533405.7 463899.9 294.8811_43.8 - - - - - 294.8811 43.8 4 294.8981_50.2 1161770.7 727791.4 682238.2 710620.8 1095166.2 1827589.3 1363992.6 1505743.6 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1227969.1 1353666.3 695185.2 1890611.7 1417110.5 838059.7 1547109.3 1079913.7 1234705.2 1176420.7 1153272.3 1101684 1145786.4 1193222.2 1244968.5 738265.4 2143998.2 1121317 1270672.8 465282.4 1053312.2 985536.7 1004289.7 714870.7 1306610.4 1166602 1061081.4 721726.8 1318854.9 1395561 1529778.6 1098623.3 294.8981_50.2 - - - - - 294.8981 50.2 4 294.9534_26.7 1601444.5 1658847.8 1813370 8816435 3341130.8 3715803.5 4706492.5 4681063.7 4067955.8 1557582.3 4635907.6 334531.1 5765640 864379.1 3816198.8 1456272.8 2561090.6 1139684.6 3467129.4 4046591.5 2109178.5 3555384.3 2401892.1 2603536.8 1162044 4980299.8 5756972.2 885584.3 8180210.9 8862178.1 4026314.9 4444748.1 5854315.8 2074679.7 1258101.7 439782.8 1394756.7 4522659.4 4524779 1841657.2 16608871 9016794.3 6937745.4 3026734.9 1854037.6 2965000.3 907225.4 8118099.5 8570052.9 4873007.6 1873531 2368093.3 4516394 2573108.2 5284012.2 2338915.4 4185959.2 1939655.8 12114079.1 7359854.8 4568120.6 3708730.2 3506522.2 2513212 7757965.1 2662660.2 4374601.2 1276049.1 5052822.2 4441436 3656378.3 1797682.9 5742159.8 810637.3 2211210.7 2043843.2 1715343.5 728014.4 1698903.5 2219002.9 664358 5074377.2 1725539.6 6494798.8 2211539.5 1500544.9 2354630.7 1974020.2 6576557.1 4343945.5 3314329.5 3804135.1 0 18238117.9 6156346.7 3727219.3 6486302.4 4374631.6 1951029.1 2314992.6 2530738.4 2019952.3 5849873.6 4289513.4 2851585.1 1836941.5 3842831.7 3691727.3 12019951.8 5725309.8 4809136.8 8586927.5 4133783 4500424.7 4777672 5272865.7 9944409.5 2453606.6 2371424.8 195025.5 7626372.5 5468703.8 4621692.9 2928729.9 2705327.8 1336482 2952315.8 1711576.3 5064444 799986.4 9661191.3 4076473.3 1438646 417534.6 7385936.8 4084762.2 462822.5 45876.5 1400401.4 1302733.4 2701332.8 5240440.1 4585977 3366919.1 12330234.8 369817 919745.2 3895946.2 1780703.9 963772.5 929389.6 639816.4 7638819.2 2173213.8 4936624.1 13469406.7 4674937.9 1126853.4 1725659 1892666.1 3913952.5 7455161 0 6112921.1 9343858.8 828811.5 7468241.7 1034626.3 408935.8 5191543 5608343.8 5177541.8 5306684.5 1820781.1 7823831.1 7748430.2 2336175.1 2098939.9 593176.3 5267075.8 5118989.8 297199.6 4303938.7 3636345 3382755.7 4936158.4 1442493.2 0 7681780.8 2232047 359260 9528770.5 4557764.1 1599116.5 3544399.6 1451317.5 4127809.5 682911.4 1602171.5 1640663.7 1726879.2 1520709.3 1616485.1 7961451.5 4452210.9 5344149.5 4522801.6 565758.5 4107589 4434221.4 8534438.3 5334358.9 0 6218906.2 1426220.8 3305394.4 902754.8 1789348.8 1767147 919422.4 5244661.1 3307346.8 2006299.1 1833310.8 4163888.7 3920733.1 13351201.5 224355 7724407.1 848384 5356927.5 0 1087640.7 4629877.7 87135.3 0 10839759.2 3789913.7 8877834.8 6748158.2 1442821.1 0 5849391.6 4966765.6 1231159.1 1034162.7 4164928.6 294.9534_26.7 - - - - - 294.9534 26.7 4 294.9823_159.5 690299.2 220030.8 214471.7 292291.7 222165.4 186608.3 339781 367042.7 324513.7 296288 351569.2 364106.4 370751.9 170530.9 218728.1 278324.5 141226.7 167777.5 330300.6 313314.7 349916.3 189041.5 223619 405732.8 353716.6 56494.9 205647.3 400272.7 295073.4 417203.1 311203.1 356964.2 163322.5 222120.3 265341.1 324099.7 359452.6 499324.5 258601.9 469021.7 233693.2 250954.7 384319.2 359344.7 411092 329029.8 481650.7 476359.9 222796.7 207833.2 0 0 37870.7 174727.6 504324.4 417929.9 80778.7 285216.1 182318.5 192531.6 313201.3 396623.9 171068.2 232217.4 192206.2 302374.3 371983 126052.5 242829.1 419556.2 321394.1 334830.4 260107.7 422918 257166.2 204778.1 350199.1 329916.5 362226 400286.1 405523.2 452832.5 295387.2 252676.7 481517.4 206143.4 302351.6 254565.6 232232.3 396701.3 523831.6 461704 248688.1 463227 329665.3 402880.5 351957.5 198956 247064.7 0 194223.3 307784.9 159497.4 389880.5 411089 329003.1 321616.6 264243.8 296118.6 174322.4 263739.9 525303.3 402010.1 300317 200664.3 199627.6 208997.5 325051.7 470529.9 370290 412834.8 479696.6 464903 121152.1 283174.6 308056.5 225179.1 263340.5 342466.8 370581 220254.8 500371.2 302010.8 276142.2 460015 310533.8 258798.1 405027.9 378915.4 68805.2 177329.8 226852.7 216497.3 359048.8 377221.2 500826.6 0 0 0 0 257067.7 0 330033.5 414799.1 249039.8 265743 282396.6 390772.9 328429.9 101380.1 250561.8 271732.2 126522.5 326764.8 179311.4 0 179041.9 335206.1 343190.8 362834.2 296829.8 571875.1 228479.6 362660.5 0 243925.6 212771.3 223346.3 447134.2 327331.2 273762.7 0 452051.6 271702.8 341130.5 345148.5 437063.2 115264.1 495180.7 112120.5 501583.7 247773.8 501051.7 209709.5 379786.5 369128.4 0 0 0 0 0 166979 288173.4 279692.7 169131.4 305159.8 431298.8 242659.2 357565 597430.7 354692 325015.2 441801.7 370502.7 348370 186586.8 486925 197633.4 197745.5 416516.8 388112.6 367873.7 59228.6 0 320975.8 398758.3 198903.3 440185 285842.1 359470.1 299677.2 303266.8 241401.7 318454.9 369038.5 579876.4 227730.7 112599 0 225220.9 259964.4 280826.1 303562.5 309638.8 186919.5 0 268713.5 294.9823_159.5 C01218;C04037;C04188;C04582;C05385;C14899;C18690 6-Phospho-2-dehydro-D-gluconate;2-Dehydro-D-gluconate 6-phosphate;1-Phospho-alpha-D-galacturonate;D-Galacturonate 1-phosphate;S-Methyl-5-thio-D-ribose 1-phosphate;S-Methyl-5-thio-alpha-D-ribose 1-phosphate;S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate;S-Methyl-5-thio-D-ribulose 1-phosphate;D-Glucuronate 1-phosphate;1-Phospho-alpha-D-glucuronate;3-Dehydro-L-gulonate 6-phosphate;Phorate M+Na-2H;M+Na-2H;M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;InChIKey=AIQDYKMWENWVQJ-AQKNRBDQSA-N;NA;NA 294.9823 159.5 4;4;4;4;4;4;4 295.1194_48.2 837706.2 542873.3 204398 217267 327586.4 220098.1 406968.7 2043349.6 1089741.6 1943376.6 1764201.8 2302646.1 87617.1 1609619.1 712142.5 569230.5 904676 388764.3 0 718287.6 1240580.7 835065.7 444766 1531640.4 126626 0 207369.6 965708.8 774575.9 1796642.4 1418656.7 0 1360413.6 1058571.5 2466760.8 1462253.3 1107444.2 328380.9 1269209.1 276922.5 529755.2 2537233.7 145308 446186.8 1606446.2 862783.6 669710.7 266220.3 479676.1 379129.2 515537.6 0 0 0 229382.9 233602.9 739019.8 481212.3 2224379.9 297132.3 266904.8 0 676245.6 257518.9 253910.5 1431016.9 1601847.5 603941.1 439434 1351137.3 0 293679.8 766912 0 0 0 408994.6 1105218.1 1007741.9 378780.6 2208248.2 2759768.4 1568922.3 1043976.2 1592437 1317721.3 1504001.2 1407228.1 269731.7 967800.6 791128.3 2380174.6 505640.2 0 1354374.9 803045.9 641776.6 177082.1 213622.4 370786.8 389691.6 230665.1 327997.5 293921.1 417399.8 427040.5 1666821.4 604259.3 385510.6 2016085.9 702347.4 0 1020113.2 1319384 1030793.1 730978.2 921408.2 523950.1 590119.3 1189340.5 1106162.8 557388.8 865759.1 442258.3 1473301.3 390345.4 2019227.2 552724.1 895555 976207.9 1016548.1 160500.9 1329982.3 327543.9 799874.7 293847.9 3181073.3 0 1174783.3 661068 1746425.5 963835.7 970963.6 907874.1 3194094 731480.9 273376.1 463375.2 511646.4 520990.4 0 573441.5 3523135.2 885280.8 2711454.5 640424.9 0 480639.1 0 417565.3 0 462277.1 579795.4 670814.2 1595486.1 0 814838.5 1219769 647182.6 0 617794.2 1049171.9 0 0 0 335225.8 951279.5 463087 759324.6 0 719843.8 0 1269501.8 454695.2 1183459.7 591032.1 484449.3 717642.4 2461747.2 634377.7 601770 475284.5 1725963.5 989642.8 635217.8 434823 0 0 511519.6 0 0 0 1307832 353239 0 1553857.7 2173572.5 1084241.9 1539161.7 3197559.3 927324.3 1040930.7 892740.4 400446 955923.9 396123.5 664484.1 1011214.6 169584.1 380041.3 693106.9 612299 0 0 0 0 941155.5 1052761.8 370535.5 749709 1318382 616703.1 213770.7 389834.9 0 421032.1 835559.7 1847351.4 3083413.7 1077302.1 380217.6 483606 865421.6 489727.1 382609.8 0 480736.3 295.1194_48.2 C09747;C14537 Vomitoxin;Deoxynivalenol;DON;Trimethylolpropane triacrylate;2-Ethyl-2-(hydroxymethyl)-13-propanediol triacrylate;TMPTA M-H;M-H Multiple InChIKey=LINOMUASTDIRTM-UHFFFAOYNA-N;NA 295.1194 48.2 3;3 295.1233_179.5 1166500.2 352899.9 0 466481.4 686058.5 432845.1 390411.5 427206.6 428081.2 615725 448340.2 398357 414182.4 413160.4 447506.9 449749.2 401904 407946.9 572076.2 463464.7 572543.6 446724.2 410373.5 475920.3 410216.9 463787.5 0 261847.8 598762.5 447207.9 417072.6 398673.4 401988.3 444635.6 564867.7 385418.6 540738.9 430687.6 391949.9 535363 582179.4 444191.2 461510.6 898188.3 950951.9 794653.8 961266.8 1011616.6 308961 0 0 386697.1 465519 0 503016.7 521898 525686 496633.2 578625.4 481196 479996.7 1003506.6 479007.5 494056.8 475507.6 694937.4 489691.3 528241.8 566821.6 480227.8 1400382.9 235583.3 454962.3 487439.7 400743.2 0 457713.5 513108.9 435291.2 463974.8 454026.8 416322.7 1036774.8 460258.6 500588.8 455341.9 444779.2 590771.6 518195.8 349058.6 562213.8 408957.2 426024.5 497141.9 431625.4 703026 555038.1 438718.7 394207.9 392790.1 0 0 335233 188992 467855.8 454790.3 554026.5 457261.8 526443.8 544606.6 507424.5 437677.9 501318.2 490652.4 945945.9 483107.6 749068.3 468278.7 475402.9 423570.8 512019.7 714735.1 468802.7 474038.8 592057.8 495815.5 767065.5 507205.1 432159.1 452105.6 429130.8 510429.2 1001135.8 526204 511610.3 309358 360479.1 0 334717.8 1234684.2 708194.4 382998.3 690450.6 676990.7 531463.7 321428.9 378775.5 404007.9 0 0 0 374043.9 138607.9 316862.3 1009422.9 155137.3 529365.1 527257.3 487624.3 568152.3 472863.8 473492.5 500858.6 557077 676397.3 1095947.2 484414.6 647720.5 369669.1 490675.5 555571.3 527001.7 502867.4 0 513784.6 473427.5 786775.9 262227.7 447563.7 1025563.8 503280.4 560576 381267.7 547340.5 603457.2 514807.2 646116.8 487338 585427.6 450690 485733.3 489149 420389 599831.7 301790.4 430686.4 0 0 415353.7 554549.1 379219.9 546913.8 481992.3 489469.3 557713.3 701044.6 580400.6 506952.1 494883.8 504220.3 555572.2 625761.3 441791.5 509717.2 472589.6 387549.9 434901.4 498054.5 407881.9 496282.9 555757.5 511368.3 0 483031.8 474177.1 505685 1467660.5 463056.6 394503.5 494910.2 456763.2 393474.4 328312.2 453475.7 0 466274.7 501193.4 644622.7 895564.1 554674 461008.2 523026.1 494080.9 387378.1 0 319148.1 472325.2 295.1233_179.5 C16609 Didemethylcitalopram M-H Unique InChIKey=RKUKMUWCRLRPEJ-UHFFFAOYNA-N 295.1233 179.5 3 295.1347_178 0 4435766.8 4395618 3678664.6 0 0 0 0 0 0 1426629.1 0 0 0 0 0 0 0 1226543.8 0 0 0 0 1098336.9 0 3954398.6 3814645.5 648347 0 1301259.1 0 0 1339217.8 0 0 1080327.9 974463.8 0 0 0 0 0 605072.1 0 0 0 0 0 3613216 2952829.9 5596269.1 3794538.1 3538031.9 3830489.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838542.7 0 0 0 3130783.7 4060994.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3373771.8 2916865.1 4189287.4 4305580.6 3110894.7 3375241.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591310.4 0 0 0 571748.1 0 3728963.8 0 0 317991.3 0 369115.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3969248.2 4267564.3 3416764.4 4278269.8 2824821.6 2230734.5 0 0 496791 0 0 0 0 0 0 0 570694 0 0 0 605146.1 0 0 0 0 0 0 0 3088474.9 593069.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4717532.6 4335324.2 3977386.5 3565142 3011005.9 2777254.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2942419.5 1803724.4 0 0 71940.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2865269.5 1988725.2 4016067.4 0 295.1347_178 C10285 4-Prenylresveratrol M-H Unique NA 295.1347 178 3 295.1558_61.2 0 0 0 14974.4 0 269176.7 219492 61359.1 0 0 571518 148937 1038446.5 0 125234.6 705008.1 65800 1583161.4 0 741280.4 0 0 125065.2 0 1066984.1 28699.1 70668.5 474886.5 85331.9 542306.6 53292.7 142037.7 169240.3 515355.8 0 45304.2 0 618733.1 320196.6 1127369.1 12528.5 65938.6 73971.8 1794416.2 0 329744.9 701904.4 69986 0 0 69741.3 144103.8 167659.5 177546.3 201532 801086.2 198168.8 99799.1 108796.5 247280.5 0 0 0 0 0 1432396.8 220753.6 594165.4 198771 126260.7 399763.9 0 311336.1 131464.7 128613.9 199984.7 0 299963.6 0 0 160896.4 231178 0 94157 177680.7 146414.7 0 0 1442425.7 52902.8 0 295199.4 0 1504607.8 114369 1389303.1 0 0 0 220151.4 157319.2 137651 140390.8 0 1331494.4 1673663 588438.2 120646.8 0 1276921.5 235734.7 198754.9 309933.2 0 0 0 1389714.1 185943.3 0 300861.9 152692.4 280535 110708.3 121878.4 0 0 0 0 89590.1 1331098.5 96391.7 198875.8 0 0 0 150249.1 0 79989.3 0 0 158900.3 125943.1 0 106867.3 210574.4 0 202818.8 205183.8 225233.4 0 0 0 503829.5 48112.9 1219687.6 119353.2 0 157608.7 50862.6 193128.6 1165321.9 236104.3 51385.7 0 227959.8 109218.8 1148993.8 0 0 0 90098.7 0 423629.2 0 0 60557.9 0 0 0 389333.2 0 89868 0 0 0 0 1241409.4 0 0 231795 1222205.2 84754.4 213517.6 0 1371903.6 28068.4 188247.6 81562.1 205038.9 122948.1 115230.9 84157.8 140155.4 230904.8 327817.7 0 1141941.2 79133.9 68893.9 794355.7 91613 0 216859.3 191837.3 448315.1 0 0 658962.6 706424 230013.9 0 1085540.4 130034.2 116885 394155.9 61591.1 0 329884.8 86032.3 129387.4 0 0 516967.1 0 0 0 0 175410.8 950956.5 94110 0 218099.7 2275936.6 104067 0 0 0 295.1558_61.2 C09674 Graphinone;Ovalicin M-H Unique InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N 295.1558 61.2 3 295.1579_188.7 760170.5 523836.5 0 598909.7 622502.6 757440.2 200257.1 1149478.4 1564218.8 2592203.8 1370307.7 464751.9 815790.2 441592.8 670230.3 805375.2 322703.1 821568.6 1117858.4 1836868.9 1892797.4 1423225.2 207684.6 596661.7 987940.5 1982344.5 2367536.8 1764224.8 1719708.1 2064674.4 485687.9 932940.1 1431383.7 546231.8 1032376.3 945561.1 916580.9 974903.4 260757.7 2182476.2 510056.3 1879560.1 3060883.1 1672994.8 1831202.2 1022242 1356637.3 874930.8 1240723.3 3091439.2 0 1356308.4 1111832.9 0 1069846 3220765.5 1034166.3 1135763.5 495496 1295505.2 1251986.3 2059557.1 3154381.5 1254004.7 1098644.4 1090544.8 323067.8 547563.7 985219.2 945463.5 2175318.7 1237875.4 644513.2 1186678.7 634974.8 0 174300.6 804552.8 1131229.8 1576266.6 1092166.7 768017.2 1619333.4 458562.7 861588.1 294986.8 1387061.1 820318 1230363.1 632845.6 2697129.9 961475.4 3185186.2 977872.2 688787.6 1043501.3 2302642.9 1184001.6 617337.3 0 0 0 2388076.3 454572.3 2048886.9 677210.7 1630337.1 1376770.1 2481080.6 2214959.2 446365.5 1329480.2 1193897.7 526129.2 2262160.8 460705.6 2060620.6 347216.5 1352157.4 966928.1 744299.1 1050513.8 1177358.4 0 1388644.5 2521439.8 813113.7 541606.4 672786.1 742815 385283 2811255.8 1427024.1 793802.9 1255140.3 578174.1 651650.1 318382.9 609815.6 997831.9 1192694 1211795.5 677085.1 15134.9 1646979.4 1780925.4 1634525.9 1573535.5 0 0 0 1020908 902979.3 167242 1264834.2 475383.7 893743.6 496520.3 550206.3 2521476.3 973908.5 904066.9 760593 1606362.3 791312.3 1860045.9 1245624.6 1856768.1 1910647.2 784767.3 837972.4 432075.3 490163.1 0 991072.4 245924.7 2175099.6 721812.5 1952195.3 1457884.8 2754747.4 468887.8 769035.4 1476034.5 2178515.4 1580509.1 998952.7 759526.8 326917.9 1543086.7 459500.2 815734.2 1705403.7 2159050.4 2086494.4 534352.2 0 2902838.3 0 0 1040955.9 590880.4 1074697.6 1716732.8 354304.3 617847.5 1264723.2 836296.2 588232.1 982125.5 2436648 3211512.7 1230478.9 900932.3 940166.7 709069.4 2532247.1 1017303 1664055.6 882139.4 1315150.6 1137766.3 1024304.8 1303835.9 2155502.4 681760.2 786485.8 697995.3 2612709.1 1286014.6 1081623.3 2151218 1182680.3 3606959.3 0 950845.9 458302 430451.7 401399 1622796.1 660976.9 1339534.7 1051173.3 851934.6 674585 0 544745 295.1579_188.7 C09674 Graphinone;Ovalicin M-H Unique InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N 295.1579 188.7 3 295.1749_175.3 0 2518770.5 0 766294.2 593890.1 331900.5 269982 0 0 590710.5 382525.5 431988.6 0 508084 544812.4 0 0 803195.7 0 495554.9 1093555.9 630004.3 199556.9 1072622.2 1432441.4 0 0 0 649850.3 567265 0 0 56440.9 523827.1 125993.7 157310 747084.5 414252 0 0 338794.5 480627.3 221049.6 128361 405168.3 295827 44094.9 153909.7 0 0 0 0 379390 0 283286.4 307934.8 398157.7 596234.1 135995 298054.2 400814.5 0 271444 3662471.4 271396 0 192377.9 136306.4 191148.9 469313.4 1411064 250585.7 623790.5 251629.7 338012.5 0 394490.7 608277.5 512126.6 940271.2 250785.7 711465.8 241230.5 535543.2 299091.6 128094.3 308360.5 0 430097.3 569965.3 311735.3 278957.5 270455.5 194664 606378.1 355695.3 832769.4 0 355184.3 0 0 0 464145.3 0 572320 0 2055123.5 410940.2 0 440103.2 494250.3 250810.6 0 680506.3 1507589.8 363413.4 502728.2 0 1366862.7 259315.6 0 0 0 0 1509621.4 0 367212.3 72734.3 80868.6 68631.9 157760 0 337689.4 237462 297095.7 662746.4 1758055.4 141305.5 187750.6 242899.3 10377.4 395087.1 231903.7 162170 125223.6 0 346680.8 0 0 0 0 0 116226.7 45400.3 1642307.3 750230.1 310275 0 0 0 404554.7 65711.8 51822.4 764134 213678.5 1182300 898703.5 1465148.3 0 159081.5 465392.9 1049189.6 398093.7 0 0 335208.4 693412.6 42446 0 92247.8 0 718130.9 912940.7 490394.3 469442.7 172879.2 19655.9 1259297.8 0 385456.7 0 523228 192356.6 0 21940.4 162823.8 0 0 171833.9 0 0 276549.8 156036 0 139098.9 0 748020.7 334168.1 121346.2 329035.2 362893.9 0 1241198.1 436472 548948.9 533196.5 0 81102.5 202861.4 0 343272.8 717328.8 0 0 0 583881.3 1538956.7 475488 174774.5 0 0 0 116743.6 331815.7 0 625901.9 942960.8 168743.8 0 222645.1 0 0 504515.9 0 0 0 164235.8 295.1749_175.3 C20278 (2R3R)-3-Methylornithinyl-N6-lysine M+Na-2H Unique NA 295.1749 175.3 4 295.1898_214.7 2937073.6 3455704.2 4412604.9 4420897.3 2006230.2 3071817.6 1850638.1 23255202.9 1923169.4 13595533.6 9215348.2 2050305.8 5348705.9 2425110.2 1260641.9 3565034.4 3685727.2 7131450.4 7442540.3 7452019.3 9394020.2 4862410.8 447203.6 2939789 6255601 5444471.9 4085429.8 6509700.7 4870340.8 6792661.2 3376579.3 38949138.3 5391780.5 4454183.8 7943816.2 7849646.7 7449553.3 11024581.3 1128701.4 7518650.8 0 6325712.6 9335516.6 3466954.8 7370961.2 744051.3 4510538 2358902 2659230 4333302.5 458335.7 2298001.7 4220670.6 3972629.1 5441469 6101303.7 9665356.4 6921677.7 2809834 10654581.9 7525722.6 8468752.3 5291457.6 5238255.4 7643588.1 7791962.5 2216898.7 2296800.1 5459517.7 7052209.9 9363865.4 11909701.9 2107446.7 7643622.1 2074691.4 3340284.3 2796795.4 4620004 7689511 5901846.2 3331460 5290534 6573581.1 5452521.6 2770180.4 1402529.2 2256592.2 3012583.7 4169027.2 4231211.2 2467377.1 2026205.8 5886579.3 2469876 7862935.2 3335533.1 44129937 1661216.4 3202772.3 2376985.9 139728.1 1559914 1551256.5 2697443.5 10844893.2 3505139.5 5494318.3 5710506 13587207.6 14351226.7 1982812.5 1392704.7 11162959.8 2738177.7 18731952.8 2832762.7 11450028.1 3682909.5 7433080.2 7656456.2 16379936.5 7594611.6 3608696.4 3517415 9847445.6 17309307.1 2624790.8 1581898.2 2109604.5 3640334.4 617122.7 10177096.2 5564485 4635381.2 4702584 1394279.6 4441703.8 0 4197176.3 6757539.7 236752.9 9013728.6 17447459.8 0 2450058.9 4923717.7 3144127.3 3479964 0 3985369.7 3113786.7 4983867 1467726.6 1304512.8 5616714.5 3196712.2 5755921.3 4219688.3 6011872.5 8465759 2976519.5 2843755.6 3859715.8 9050803.1 4272729.6 4041986.2 8073096.1 29734954.2 6439147.1 2277551 5657115.5 1328786.7 2253003.5 3739750.7 3299385.1 2008557.6 6938875.9 3334990.3 6135784.6 5044306 6082605.6 1746532.3 3588019.1 6008047.8 31542580.7 5301842.9 3128568.7 2699752.1 906677.7 6506313 898750 5939923.1 4607521.1 16490024.6 9566842.3 3120096.3 6205703.2 4990207.4 2213747.9 3274239.8 4385277 4934315.2 5422378.2 5599623.1 3377270.1 3438108.8 5348996.2 4660277.1 2876729.6 6432000.8 5141367.7 5078331.5 8846675.8 3761042.9 4630777.7 3647054.4 6878607.8 3666570.6 4642087 4261634.3 4401064.7 4699963.4 4913745.7 4238812.7 6614125.5 4204243.6 3329657.2 3318610.4 6855871.9 8200035.8 6518262.9 45708752.7 5279235.3 7418396.2 0 4238613.2 8614210.4 4562172.3 4306444.8 4843144 2457513.1 4823367.4 2907667.1 3139160.8 4392031.2 2340570.2 2792087.4 295.1898_214.7 C11993 10-Deoxymethynolide M-H Unique NA 295.1898 214.7 2 295.1914_79.5 0 175321.2 129123 0 242826.4 658364.3 328322 322703.2 442347.1 0 0 0 0 0 244510.3 168508.9 225644.3 263890.7 0 190848 0 0 416196.2 313394.9 0 0 0 0 409721.7 0 280758.6 559129.7 429901.6 0 0 424203 298567.2 0 350387.6 337564.6 0 315694.3 0 184992.9 0 710734.7 166910.1 319230.7 0 0 203006.7 239775.4 151297.3 244620.6 253501.7 0 0 0 0 0 0 0 0 229065.1 0 303332.7 750552.9 245146.4 0 0 0 345655.9 501340.3 0 0 0 266459.1 0 0 0 583094.4 0 0 199919.9 495899.8 501625 455720.5 0 455168.8 0 248613.4 304714.9 207774 0 0 0 435606.4 0 0 145984.9 215692.9 0 0 482895.3 271962.8 203885.9 300008.6 261097.9 0 0 0 407515.3 0 199899.9 459567.4 216284.2 506345.5 308592.5 0 512019.3 246129.9 407212.7 231605.4 131431.4 262767.3 370534.7 0 177035.9 238742.7 0 0 0 497452.5 334879.9 0 348184.3 201928.3 134167.9 0 283934.6 318237.5 262872.5 242346.2 283842.7 387842.1 871358.4 303041.7 461625.4 393098.6 197837.9 228011.7 140796.5 388286.7 240232.8 958324 234665.3 541242.1 0 251274.7 230031.4 278411.9 379124.7 267123.3 329326.9 371300.6 514838.6 464429.8 294505.4 538338 657728.8 281973.2 214142.1 281596.3 181975.2 148747.3 262201 258517.8 253000.2 250178.4 345537.2 637872.5 282863.3 259089 313627.4 362018.2 0 306095.3 196809.2 202301.2 332676.9 344599 268650.5 356150.4 340930.5 305857.4 270037.4 509790.6 128405.2 316722.3 197342.1 303921.4 90737.7 201263.6 640273.7 409926.8 196266.3 350949.7 362594.7 268312.2 291942.1 543591.4 570852.7 660941.7 310262.6 284783.5 447125.2 334965.6 130762.1 222124.1 432417.1 257825.4 297750.1 675515.8 431343.2 669236 304673.9 369954.5 344828.7 0 444155.5 157369.3 375735.7 175003.5 0 0 331358.9 376125.6 277304.7 315586.1 391331.1 306974.8 210693.3 211351.5 48942.4 154169.5 235714 243293.3 295.1914_79.5 C06524;C11360 Nornicotine;()-Nornicotine 2M-H;2M-H Multiple InChIKey=MYKUKUCHPMASKF-UHFFFAOYSA-N;NA 295.1914 79.5 4;4 295.2278_182.8 7076853.8 435808323.6 394469193.9 404898467.1 9209949.3 10401134.1 4157682.3 8365095.4 18306737.4 35280010.7 134634632.2 3399947.5 5807137.3 576693.6 3953431.2 5732757.8 4446828 12157488 77895031.1 23291449.2 39689756.4 12353637 3355855.6 72328458 9687780.5 425612660.1 405325294.2 23477708 16086699.2 120052564.3 6870834.3 10030626.3 100990138 5626758.1 2600386.7 87821237.1 61922438 6243101.4 934803.6 12011207.5 508927.9 5807372.2 19572256.1 8499321.2 13939190.8 7556080.4 8721489.1 7074360 376410023.2 372816456.5 517940087 464070483 424285437.9 394128700.9 22077019.5 7596255.4 17980743.7 18954813.9 9741993 16724914.6 16632556.4 105538478.1 7212245.1 23320880.3 17777377.1 15777040.3 9094017.2 6301037.1 16193009.5 17108982.8 98125301.4 20735810 14240512.2 19161429.3 416865481.3 408657906.3 6922533.5 12020354.5 11659006.1 19314657 42189038.3 18147509.9 21419364.9 12085259.5 12147466.6 7841100.6 12569943 10918250.2 15949826.9 12038085.1 9502536 52302149 13759464.5 11533669.3 14374518.4 12900511 22982627.8 390037051.8 380610960.4 452372881.7 453133431.5 388380603.1 399828910.1 14929275.5 26478584.5 12698786.5 20378442 18504209.8 28874102.7 28374498.3 15639946 17834113.1 23569894.1 16187773.5 84852717.7 16204640 51396938.4 74246394.7 20103233.9 21976261.1 11597780.3 88415746.4 25305649.4 411565477.3 18851554.3 23114152.6 18537559.1 20293654.3 45684068.3 16038304.7 12313331.9 46854319.2 26763931 26096775.7 16253999.7 28239655.1 17681721.1 9079152.1 15518628.6 16067184.8 16220480.2 24354256.7 12518661.3 10710969.1 21779268.7 20133016.8 478157793.2 485468505.9 495023184.8 451085889.7 388072722.4 344820350.1 10781251.8 16489501.8 18172950.5 13646967.5 15420757.9 11223036.8 14913219.6 22463767.6 14545970.4 20288882 36189213.2 25823506.5 30425853.2 24013415.8 21909220.8 21882602.8 47202714.4 14705491.5 17558165.2 16993862.4 15175199.9 379727372 350727448.2 38564300.7 53374433.3 12961326.9 25797097.3 18522208.5 34393236.6 13732195 11879157.3 23782226 20532724.9 21540331.8 16379064.5 14821271.4 11458435.6 19522845.7 14684036.1 14793019.7 20056600 26400283.5 26723199.4 13385776.1 503207377 477145676.7 452754746.5 447830542 386794332.5 384010581.8 18980486.7 23138726 13166317.9 14086348.7 17115124 10549894.7 12301986.9 32416989.2 15023309.5 24321251.1 22781195 12196736 13077217.9 13989294.9 45999725.8 12372040.2 12361816.3 18476955.3 22632090.3 17307932.8 386297923.8 368553370.3 22788458.6 24506675.8 63316692.9 8726112.4 17162462.3 9346127.8 16138964.1 12386156.6 12705816.8 18104740.5 10944852.1 18001206.3 9733595.8 24246405.1 51148885 24799177.7 11270284.7 25653718.8 13877754.8 401571541.1 392579316.9 501680760.5 11099844 295.2278_182.8 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 295.2278 182.8 2;2;2;2;2;2;2 295.2641_277.6 24006245.3 17311827.7 22530429.6 22228205.6 34114341.5 23015309.7 14850834.4 21368070.7 31481801.2 83178459.6 51909621.4 25267519.1 31325847.8 16095959.1 32567497.5 31722015.6 30729677.8 43086346.8 52268107.1 53693703.9 89061888.8 25329322.6 13500670.5 28402210.4 42299856.9 25777352.8 25222668.1 43550252.5 27218878.2 44627640 37915515 26534785.3 47580974.7 62748982.1 17076313.1 35068325.4 35487004.9 41485965.1 17183370.4 53127532.7 8124494.4 34381777.6 61659903.6 44220604.2 63304611.7 19186655.2 40309182.8 24420795.5 24152404.1 23923968.4 20234882.9 16456536.9 28131161.4 28043090.4 37405589.9 24911396.7 78641947.5 54198419.7 33861538.2 34184515.8 41796998.5 53046321.3 21069186.2 32307331.7 44746587.9 52095717.3 6864738.7 27012176 52390497.4 64591801.8 54671782.5 47747926.1 17826776.2 30567417.4 25219259.7 24002084.7 11046540.9 21078830.5 41775850.5 57549508.3 30108165.5 39905178.6 44224914.6 40103499.5 25168073.8 3383117.7 36542255.2 24415336.5 25628869.7 44920940.1 11554419.6 26484418.8 19939208.4 22141263.7 51460851.5 39867631.5 73397607.5 23817071.9 23520309.5 15329802.4 16835774.1 23693404.7 22986052.5 21832573 62769793.4 38384919.5 48950052 32628014.9 59929633.5 51586004.5 30885724.1 46717192.8 47448417.2 25558186.7 80544086 19550293.6 51218418.4 38447233.7 45120765.3 40577869.4 6194324.1 44147256.9 37523293.4 23666748 47882661.1 64698974.3 22452991 28543632 45972000.1 31508410 14444082.7 61925417.2 45067913.2 51434620.6 22690468.2 31947776.6 33968150.2 11541334.7 41142420.4 54908165.5 19144528 38966327.5 8297939.3 7704816.8 30268152.6 49349947.4 26438620.5 25924878.4 17464323.6 14586550.7 23187574 24119934.5 14783414.6 14773196.8 37103284.9 20853497.2 41965420.2 32994548.8 26176184.2 44100195.2 24626143.7 18614377.7 35718088.1 65851405.1 41881507.8 47505832 41964308.2 46922061.2 33773082.4 41463881.4 50480482 11442351.2 24779947.3 28475738.1 26473583.2 20422311.1 65548362 25335607.5 73554308.9 28001075.5 34696110.7 19636638.7 32272390.2 52409817.6 64310396 33150463 46059667.6 19723425.1 28581008.6 50065309.9 3012825.4 30033143.9 37538567.3 63574137.2 64717820.1 20007222.3 35494258.3 21456729 14486070.6 15646461.1 23958519.6 24097075.2 52202782.9 47909341.3 28624196.8 36397531.4 43253917.7 30928468.6 20810194.9 31205345.1 19324830.6 33055195 43696409.1 28197926.2 37863723.3 29412857.2 71767689.6 43033983.1 27396282.8 35927074.4 76715805.2 39543730.8 22302693.8 22111691.8 44590349.5 51467581.6 40736756.8 25525161.9 54582883.9 24859074.1 62586991.4 32103883 28075944 48776250.2 4641676.9 35908312 1416292.8 66350408 39022626.9 39093558.7 3161431.3 51222508.3 31775992.3 22936908.9 22130806.4 13854133.5 20304337.1 295.2641_277.6 C03425;C13787;C13838 Oleic acid methyl ester;Methyl oleate;17-Methyl-6Z-octadecenoic acid;17-Methyl-6Z-octadecenoate;Lactobacillic acid;11R12S-Methylene-octadecanoic acid M-H;M-H;M-H Multiple InChIKey=LVGKNOAMLMIIKO-VAWYXSNFSA-N;NA;NA 295.2641 277.6 2;2;2 295.3202_178.1 0 4162024.3 3861801.1 3889977.5 0 0 0 0 0 0 1635314.9 0 0 0 0 0 0 0 0 0 0 0 0 1030171.3 0 3730083.1 3947431.7 827968.3 0 1452951.8 0 0 1314835.9 0 0 1247828.2 1025674.8 0 0 0 0 0 717542.5 0 0 0 0 0 3553016.2 3420143.8 4676640.7 3977422.1 3716113.2 3423643.4 765405.1 0 0 0 0 0 0 957013.3 0 0 0 0 0 0 0 0 980949.4 0 0 0 3616860.5 3736163.4 0 0 0 0 554815.8 0 0 0 0 0 0 0 0 0 0 582889.1 0 0 0 0 0 3354299.1 3337661.8 4199533.3 3724599.9 2966021.7 2936997.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327412.1 0 0 0 277074.3 0 3102409.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4016666.4 4073679.8 3917734.1 4073723 3403444.5 2914623.2 0 0 0 0 0 0 0 0 0 0 361665.3 0 0 0 0 0 354690.8 0 0 0 0 3194905.7 2844426.9 374559.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3809137.9 3975834.7 3710223.6 3786679.3 2531441.7 2472301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2342064.4 2129146.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2420963.1 2061149 3710614.5 0 295.3202_178.1 - - - - - 295.3202 178.1 4 295.6171_51.6 123205.7 0 715265.2 34644.2 0 0 215417 0 279774.6 701605.4 375680.9 127421.3 0 224386.1 0 0 532496.7 390208 0 102653 208291.4 139114.3 156715.4 0 0 0 0 0 318707.9 309502.7 467798.4 0 157791.4 0 448203.7 115566.8 0 0 0 0 166748.9 107605.9 0 0 994699.3 0 0 494728.2 0 0 529470.3 533938.4 0 0 0 0 486450.9 0 0 114607.3 0 0 0 0 0 252725 331258.1 164405.8 243219.8 357143 0 190082.4 165632.5 0 0 0 0 143691.5 182451.4 944790.8 373431.1 162956.4 326801 242884.4 356454.7 349213.6 342934 132818.2 0 179446.8 0 334483.8 0 0 123315.8 229630.8 877746.4 0 0 0 0 0 868003.7 171135.2 0 0 199815 0 0 110189.9 57078.9 0 0 0 560604 362558.2 728002 128256.2 143384.7 208984.5 0 0 384003.7 0 217347.6 0 241203.2 0 300033 887500.2 108069.6 666218.4 198371.3 0 299849.3 0 216603.1 273937.5 208610.1 0 446958 164738.5 0 291016.3 188038 0 0 335317.1 0 302123.3 0 0 0 174958.6 353140.7 0 0 0 0 0 0 0 0 0 263510.9 0 164204.5 307603.3 413446.5 0 0 168029.5 0 1177136 0 0 0 0 0 0 0 0 267080.2 242059.5 249209.5 135803.3 0 156327.1 0 244127.8 102486.4 0 0 319230.3 0 643541.4 0 0 462936.7 0 0 0 323529.5 0 0 286614.5 512038 0 769968.4 136772.2 106065.4 367296.7 255697.3 491932.3 0 0 168654.8 421560.8 0 0 217388.6 109477.5 0 0 0 0 429224.8 0 223501.3 163092.3 313416.9 459907.9 0 105975.5 0 657949.2 129037.7 0 0 0 0 795636 209526.3 0 0 0 0 295.6171_51.6 - - - - - 295.6171 51.6 4 295.8383_40.8 338111.7 0 5590765.4 0 435200.9 0 962653.7 378724.3 629769.9 1178675 492942.6 1191240.9 0 171401.1 314942.5 1517587.1 435367.9 414899.1 0 1134014.7 191999.8 859012.1 0 636884 596770.5 0 0 0 915341.6 511330 669894 531424.2 677655.8 0 315090.1 652130.6 0 0 3454344.7 1324446.3 595069.6 1036929.8 398597.5 0 1325951.9 0 395421 2293365.9 1493149.6 3107944.3 0 0 0 0 499287 2067912.5 888429.8 848245.9 0 0 394233.1 0 2014702.9 1011766.7 379631.5 992534.5 769912.9 776320.4 387442.1 642130.6 0 0 1075279 0 6213196.5 0 0 0 420752.2 465482.7 1223478.7 315799.1 606169.3 0 636646.1 738410 557242.4 533597.2 822632.9 0 629825.7 1300620.3 511503.6 0 0 460706.6 968515.5 3053903.9 0 0 0 1517130.1 3862028.8 2350205.2 1178529.7 476074.1 784635.1 0 813275.9 1222490.6 384197.1 752694 197732.6 1048997.5 466621.4 661301 2790688.3 0 0 244188 517616.8 0 297026.2 0 2180528.8 144295.5 1639262.1 304876.7 77719.3 954281.8 576550 469385.3 0 742267.3 353053.3 747132 867512.2 0 180532.6 0 0 956273.8 0 0 0 124212.9 4476224.2 1451689.4 0 0 4772364.5 756498.6 857011.2 0 968072.8 474295.6 621028.1 630010.9 454518.5 476499.2 369178.2 1491912.1 0 658117.4 585235.5 493156.9 0 671510.2 0 0 0 0 594834.2 0 170298.6 385880 639047.7 805538 1054132.9 416183.7 1293773 274713.6 452594.9 516151.8 909055.2 0 680907.1 0 1141060.5 326713.4 2081583.7 0 1454639.3 3214557.4 540159 680570.8 1750755.4 4149585.5 0 0 0 5431041.1 330239.4 0 150038.9 449104.5 0 464150.5 262796.3 0 1605605.7 853212.9 1626041.8 168523.1 830044.2 0 462464.8 1658142.7 511981.7 1493446.3 0 0 2412370.4 0 1293892.4 870650.9 0 240134.6 354400.3 0 775500.4 368769 592623.6 695033.2 0 1998920.2 364917.7 1351666.6 0 1293004.6 443552.9 326069.7 37829.6 0 3089384.8 0 1194522.1 295.8383_40.8 - - - - - 295.8383 40.8 4 295.9063_150.8 0 0 0 0 470819.4 442601.3 493871.1 418239.7 536384.1 487594.4 284178.5 451309.3 480799.2 509005 434537.6 476100 539550.2 233986.4 393427.8 548950.5 481886.9 538510.2 418342.8 293880.1 520309.6 72312.8 0 0 512914.8 459381.9 514981 547080.1 521035.8 147797.5 615924.9 298329.2 382519.6 381178.6 469375.2 345098.1 298739.4 313162 417737.3 450666.8 319225 388780 418683.1 415459.7 142397 241496.2 226771 0 0 0 424072 494545 412479.5 465214.2 0 316433.6 463488 122548.3 378388.1 356319.3 491258.4 384010.6 401278 358784.3 432496.8 546108.1 244759.6 451081.8 549994.6 305956.2 0 0 0 0 334067.4 397604.8 133705.3 266680.4 259294.2 158674.8 598926.4 591135.3 409513.4 0 122542.5 343706.8 0 568401.5 487527.7 445451.2 542449.1 623273.5 370363.6 229213.6 169751.5 0 221472.9 247218.8 196689.2 387688.5 409674.1 251149.8 412758.1 352999.4 457362.8 402647.4 417881.8 333700.5 359194.6 279581.4 414805.3 459303.7 396079 498558.8 426716.4 453546.1 452460.9 321580.2 452610.4 217493.3 265845.5 445502.7 351185.5 361092 445680.9 368639.4 226479.6 456874.2 373243.2 430955.7 475353.5 292975.1 470989.1 1010529.9 510880.5 433660.5 223363.3 436443.6 332225.2 262964.8 418352.3 0 0 207969.4 0 197623 236441.8 480910.6 297232 363761.2 298285.5 561817.7 549391.3 367132.6 509326.1 330006.3 487466.8 503958.6 394565.3 301234.6 433972.6 567708.5 516463.5 446385 224424.7 562807.3 334783.6 316002.2 284602.4 137471 209105.2 482692.4 367393.7 517878.1 472503.7 459988 415040.7 395032.4 559999.5 538136.3 0 504970.9 0 485625.9 0 348202.5 500907.7 552417.7 338569.4 499505.1 479103.5 503587.1 33789.2 408214.7 133071.5 205054.9 383734.8 257008.5 623560.1 552822.3 562067.4 460957.3 467981.1 0 233262.7 0 363431.3 0 352690.1 347876.2 479684.6 120874.8 396135.7 211514.3 496877.2 349153.6 326521.6 0 0 301105.1 301390 427759 214217.9 391367.5 11988.9 531448 357600.5 364320.8 0 582882.5 675159 486284.6 0 566943.1 373756.1 523991.9 554025 329103.4 525948.3 182307.6 212487.9 334517.4 471014.5 295.9063_150.8 - - - - - 295.9063 150.8 4 295.9652_30.2 0 0 0 0 1738720.4 0 2190105.7 3147271.7 0 0 3800035.2 2396905.6 1981901.2 1659046.3 2222279.4 2112134.4 1561836.3 0 0 0 0 1707150.4 2073006.6 1704298 0 0 0 2721227.7 0 0 0 0 0 4776693 0 2520672.4 0 2483268.7 1632450.6 0 1866887.5 0 0 1718855.3 2054310 3391598.4 0 0 0 0 0 0 0 0 0 0 1279951.6 0 3364804.1 1747725 0 2789652.6 2603688.3 2289150 3515507.3 0 0 2335421.9 0 0 0 0 0 0 0 0 2746154.1 2810976.7 0 0 1415049.5 3069733.9 0 2167262.9 1697068.1 994646 0 1908257.8 0 2164589.1 2266985.4 0 0 3170483.1 0 2477422.8 0 0 0 0 0 0 0 1920178.9 889005.9 3117709.9 0 0 0 0 2454339.4 1732729.8 0 2055833.9 0 1647045.6 0 2367990 2427627.7 0 3353574.1 0 0 0 0 0 0 1676977.1 1974002.3 2013440.5 1785049.5 0 0 0 0 4680323 2289482 0 1984264.6 3397046.7 2146569.8 0 2081385.1 1368480 0 2900240.1 0 0 0 0 0 1453945.6 1852021.2 1734031.9 4455737.4 1861849.4 0 1609633.9 0 0 0 0 1621112.9 0 0 0 0 0 3116758.2 1830336.9 2834331.5 1403274.7 1703003.9 0 0 1972405.9 0 2164547.2 0 0 0 2713297.8 2800571.9 0 2488320.1 0 4192243.1 0 3024947 0 0 2108175.1 0 0 0 2055149.6 0 0 0 0 0 0 0 3812275.9 1804409 2169663.3 2394282 3378335.9 1550984.6 2412874.9 0 2113672.3 0 2256647.2 0 3108870.9 0 1671858.4 0 0 0 0 0 0 0 0 1772581.2 4250622.2 1570294.3 1498179.5 0 0 3226568 0 0 0 2598145.9 1647068 0 0 1512391.4 0 2007087.9 0 0 0 0 295.9652_30.2 - - - - - 295.9652 30.2 4 296.0374_34.5 0 0 0 0 3624770.7 6690170.4 4354081 2961549.8 6044601.2 6095263.6 0 4039343.2 4336049 2120730.7 3946456.5 2661487.1 3510373.6 3994459.5 0 3374045 4171191.2 5430830.5 803275.6 0 3971262 0 0 109472.9 12362666.4 0 3009888.8 2981698.7 0 1039298.7 2937454.3 0 0 3992519.2 1703067.8 3477255.7 2141695.2 2928593 3264701.9 3285957.5 4653791.5 9622674.6 4129526.2 1224399.4 0 0 0 0 0 0 3114636.2 4837703.7 3915256.7 6836910.5 6313230.3 5763167.8 6383497.8 0 12699708.2 3772947.3 6359235.2 3249936.7 4749627.9 4057687.8 5870282.2 4553775.9 0 5204548.1 3696291.9 5215729.5 0 0 1567856 4957780.4 1103852.4 3344690.5 0 4183876.7 3146628.6 1811065.2 1238545.4 2787553 1520920.2 1010993.2 2823814.4 1367912.7 298784 0 5837002.4 404007.5 823584.8 3123492.2 4244742.2 0 0 1534526.5 0 0 0 3771709.9 4865464.1 2038412.4 5006568.2 7844473.9 395547.3 3874261.5 5906716.6 2087159.7 6018009.7 5638813.5 0 6833033.1 0 0 3521022.1 1673757.8 2787157.7 0 2913778.5 0 3157122.9 3898044.5 3450644.3 2625485.8 0 2858894.1 3275432.2 1383011.8 3600805.1 284580.8 3276308.9 0 3611686.7 0 1587315.7 2599828 4598725.1 5679713.8 3118748.6 890689.1 1665368 1574772 0 0 0 0 0 0 0 0 2921166 0 3500472.5 0 3066364 3437675.9 4019946.6 2877511.8 0 0 0 9803775.4 1911086.2 630350.5 0 2696370.2 1632621.7 3617777.5 0 0 0 0 0 4945350.7 3434072 6014343.3 0 2114093.6 0 2145320.1 4774117.3 2881417.4 4421579.3 2522913.4 6414433.7 5478336.2 712389.9 1645252.9 1394502.2 5010134.3 4423033.3 1502236.7 0 0 0 0 0 0 5403995 2006395.6 996212.3 3329658.2 5597343.1 1996362.5 7240322.2 0 1153605.1 3588427.4 8267946 4390228.2 5888612.6 1983560.2 3852278.8 1628246.6 1571845 3722352.8 5001604.9 4747422.6 0 0 6678231 5481538.3 0 2309302.7 1746703.2 4674082.6 1640403.6 7312594.2 4020847.3 2819568.2 0 1135601.8 1587703.3 1321579.6 0 3910969.1 2512778.6 589219.9 934072.3 0 0 0 0 296.0374_34.5 C11107 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole M+Na-2H Unique NA 296.0374 34.5 4 296.0861_40.7 0 0 0 0 0 394798.8 605771.8 377155.3 686213.6 763723.8 257917.8 665202.8 297792.7 331876.5 808450.8 0 470434.3 21549 2297712.1 214920.4 482688.6 779967.8 194106.6 1077876.3 342217.4 0 0 0 1152232.5 1401920.5 283605.2 379750.5 811103.3 335701.1 0 1605925.5 753159.5 166139.9 1331484.3 261911.1 0 498622.4 516053.8 414017.5 527908.2 434141.4 557277.9 331805.8 0 0 0 0 0 0 0 1637288.6 0 469979.6 0 220787.3 484815 1402746.8 378768.5 565536.2 483569 312532 808578.9 538078.9 0 487140.6 1901233.7 7784.9 477203.4 308301 0 0 0 553595.1 231881.5 315065.1 1697083.6 576561.1 344933.5 0 0 732731.8 0 0 0 0 0 972817.5 0 0 0 439629.4 505490.6 0 0 0 0 0 0 0 0 0 0 1042813.1 0 306688.2 802166.7 0 0 0 1570691.5 0 800596.7 866215.4 0 0 0 779041.9 0 0 0 0 114601.2 0 294872.2 0 0 201714.8 0 0 0 157672.5 0 0 0 0 0 0 0 0 0 173771.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794603.7 0 0 0 0 0 398153.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224101.6 0 0 1106757.8 0 0 1269365.9 490691.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215461.7 0 0 0 0 0 0 0 0 194435.4 0 0 0 0 0 0 0 0 296.0861_40.7 C19462 Musk xylene M-H Unique NA 296.0861 40.7 3 296.1269_179.8 144883.6 0 0 0 80511.7 0 0 0 0 0 0 47538.5 0 0 0 0 0 0 0 0 42239.6 0 0 0 0 0 0 0 0 0 0 0 0 0 61976.2 0 0 0 0 0 60742.1 0 48208 86645.5 90664.2 82596.7 111583.7 113793.5 0 0 0 0 0 0 59048 42346.1 84033.5 74542.8 75261.5 49698.9 50422.3 0 75583.6 123510.5 83182 85389.4 64272.2 64934.6 50455.2 90142.5 0 0 84531.5 54783.1 0 0 99333.6 0 0 93241.8 0 0 0 41880.7 69207.9 80299.8 49372.7 61117.6 77538.4 0 60829 0 0 68356.3 40369.2 0 0 0 0 0 0 0 0 0 0 0 74332.5 51957.4 0 0 69865.5 0 0 92577.8 0 0 0 0 65348.2 59523.3 0 0 55921.9 0 88028.6 0 0 59580.6 0 0 0 72160.8 69235.5 56147.8 58530.5 0 31668.4 0 0 170534.7 74497.6 60759.9 93522.9 95761.5 0 0 0 0 0 0 0 0 0 0 124867.9 0 36698.8 51093.5 0 64060.2 78650.2 37357.2 0 0 0 0 0 58002.3 0 96831.5 0 84277.5 0 0 0 0 0 0 0 0 83565.2 0 0 52799.5 0 67291.4 0 0 0 0 79878.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1269_179.8 C06171;C06172;C06175;C09340;C09457;C15087;C17077 Codeinone;(5alpha)-78-Didehydro-45-epoxy-3-methoxy-17-methylmorphinan-6-one;Neopinone;Oripavine;(-)-Apoglaziovine;Glaziovine;3-Hydroxyestra-135(10)7-tetraene-1617-dione 16-oxime;Tuduranine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 296.1269 179.8 3;3;3;3;3;3;3 296.135_23.1 1836741.8 2564527.4 1599835.8 2605168.7 7092943.7 4160777.4 8630876 13598607.7 6898504.5 4018429.6 12205999.9 7752062.2 5962436.9 13218240 10469918 6351862.1 8909015.9 6577877.8 3219550.6 5766933.3 7372617 10445573.5 7276586.9 8197311.5 4009405.8 2806291.4 2268779.2 5864283.4 9667363.6 5538928.8 9293271.4 9728620.4 3562292.9 9608278.5 6485456.7 5091277.3 4442780.6 3897302.2 11124104.8 4090471.9 2835669.9 4462476.7 4107331.4 6622791.3 6489249 6685460.4 4460707.7 4107924.5 2334548.7 2200985 4698938.2 2348212.2 3672060.9 3527218.4 4219292.6 3693384.8 6474890.4 5224817 7628575.8 8982586.5 6228675.7 17795329.5 11857586 7971373.1 10845364.3 7885334.4 5063058.2 11457714.2 5328161.9 4520752.2 10029833.8 4906257.3 5232507.7 4485580.6 3344930.2 3094022.4 4743574.8 9206913.8 3491226.4 7636874.8 3486364.8 13806788.3 6030853.1 8135693.9 7774825.6 7434609.5 5671839.4 7137573.2 5659503.4 5188071.1 11943568.4 2198523.5 7451835.6 4870546.4 4614129.8 4526103.1 6267611 2146682.4 2409342.3 1875858.7 2119700.2 2403969.4 2329449 6136889.2 3072616.5 3442462.3 5666650.1 4699163.7 3362257.4 9635771 13943210.7 6008421.2 6370237.2 5249636.5 8521739.1 7146688.9 8781164.2 9210052.1 7815446.4 4235868.2 7377328 6251182.3 5258419.4 2941736.6 5691288.6 7618336.2 2034199.1 6828408.2 11501979.8 11540732.1 7738450.7 5552225.7 3956174.9 2388746.9 4424449.9 8350801 9131696 2382002.2 6641075.1 4196814.7 10064671.9 4873370.5 8374674.1 5161169.7 7487699.1 15957878.3 5925675.3 5261391.8 2655424.3 2284271 2464044.4 0 13194678.3 7869658.9 5327984 6861661.2 3017882.6 7486548.3 3320550 4762799.6 5628970.8 5221852.2 5141195.6 5802916.5 4471374.3 9933418.7 3149737.2 5087093.8 12202780 7380082.9 8821466.2 6906892.5 7873617 2858890.7 3127700 8340714.9 4443682.3 11055366.8 7852161.5 7317644.4 4934333.6 7044539.7 4015753.7 5825458.2 8079151.8 3837176.5 7520710.3 3708610.8 15664423.2 9682852.5 4938187.6 7286543 6007632.9 7192499 8934875.6 9388262.5 3076527.7 1495063.2 1998162.5 1848496.9 1980560.1 2493492.8 5465387.7 7595413.9 11755099 5190730.2 13003750.1 10264869.5 6874956.4 3435191.3 11052814.7 13188849.2 5524279.8 9559825.7 8698162.1 6901070.8 5241448.1 7906783.1 4060696.5 8675595.8 6085072.5 8088059.3 2474556.3 2508011.4 5717065.2 10183671.7 9490690.1 11440752.2 6134765.2 6372261.6 6358302.6 4387901.1 6732901.7 5663908.1 1961241.9 4709438.8 3088079.8 12063121.9 3702935.4 5640866.6 4483214.6 6245311.3 4674052 3040359.4 2578151.4 2325149.1 1281662.4 296.135_23.1 - - - - - 296.135 23.1 4 296.1783_175.5 0 0 0 0 0 0 0 0 0 0 0 239574.3 0 0 0 0 0 0 0 0 334027 0 0 324961 255429.9 0 0 0 0 0 0 0 0 270899.1 0 0 286004.8 0 0 0 0 0 0 0 0 0 0 344190.1 0 0 0 0 0 53329.9 0 0 0 110167 0 0 657620.4 0 0 1346276.1 0 0 0 0 0 33989.2 0 0 0 0 0 0 0 210403.4 60895.2 0 0 88783.9 506306.5 0 731644.5 0 0 0 0 0 0 0 0 0 79054.8 0 179037.5 0 0 0 0 0 0 0 0 0 325673.3 0 0 0 0 175397.9 0 132155 0 0 0 0 250119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248459.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1921361.7 0 88236.4 87088 0 0 0 0 0 0 870461.8 65972.7 0 0 71196.8 95209.7 0 0 505808.5 0 0 0 0 0 0 0 0 0 0 0 71869.1 0 0 0 0 85401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373558.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224503.1 0 0 0 0 0 0 0 0 296.1783_175.5 C10139 Cryptophorine M+Cl Unique NA 296.1783 175.5 4 296.1935_210.7 354095.7 201879.8 217550.2 690819.8 1081362.2 1318358.5 125795.1 4746382 289955.9 1950926.1 692760.7 365438.4 626835.6 701444.6 539416.2 850327.1 909981.4 1735403.2 1105253.8 1884603.2 2777956.4 912899.3 98447.4 473227.2 1034892.4 414703.9 699508 866223.5 955311 720503.5 1294307.1 7499143.9 1675610.3 641868.8 590310.2 523570.2 2008063.8 882922.8 89785.2 1088134.1 0 1080814.2 2828284.9 712678.8 910784.3 461033.6 933944 332205.8 339266.8 333728.3 169108.8 614251.4 490369.3 1295376.9 1611365.3 704721.4 1732922.1 1412765.5 347133.2 780078.3 997126.6 1129156.9 513005.5 616601.3 962288.8 2662642.7 0 723158.9 1636426.3 1373147.8 1112346.2 2277648.2 380332.5 1190486.3 636580.5 716709.9 0 280943.5 1531756.6 1676674.1 374632 644708.3 714764.7 350422.9 575042.5 0 1471557.5 690057.5 406311.5 585842.7 0 462116.5 418176.5 464645.4 626832 480140 8262522.1 328031.3 0 0 0 650585 0 154308.9 2765632.3 306375.3 2626396.8 1961085.1 1823163.7 1726614.4 0 246773.7 1597286.1 333600.1 2819459.5 10315.6 2328134.7 185089 3496675 560737.9 2434567.1 2250749.9 1242218 0 1221594.6 995651.7 1375432.2 283018.9 216160.6 0 0 1402364.6 2178932.4 281765.4 311426 53911.3 308831.3 0 870584.2 666455.4 90992.2 863979.3 3128294.2 0 856322.1 710454 218291.5 0 0 0 804937.4 215791.8 456564 825173 1139904.6 366405.8 603135.4 679247.1 346648.9 1363552.7 290595 618920 1238063 1163555 848528.2 2069555.3 1568093.5 5735088.2 685119.8 187689.3 493483.1 15090.2 136026.7 0 301163.9 804754.8 745984.9 0 1400885.3 778215.9 1089661.6 0 517668.2 1042321.9 5041794.7 641840.3 35705.4 136593.8 0 2296644.9 0 484543.6 1461367.4 2873500.4 1598901.4 128645.8 509537.5 0 0 474616.7 519191.5 494892 951366.6 907015.1 0 0 816258.6 758320.9 934274.4 895571.4 536742.6 607871.9 1245145.6 558827.8 708401.1 477863.3 1849296.6 0 787451.2 1011201.9 957668.6 737409 0 535361.3 1180866.6 1092409.2 460747.4 459128.6 1427453.2 1521968.2 1110163.1 8504352.9 592280.6 1047878.4 0 887672.1 1644100.3 834870.4 833765.3 833692.8 0 1309260.5 474701.7 534975.1 0 438385 545891.4 296.1935_210.7 C11993 10-Deoxymethynolide M_[-0] Unique NA 296.1935 210.7 2 296.2311_181.4 1417145.4 83605343.6 74868685.8 76895295.9 1158573 1647664.2 509181.4 1069833.5 2105788 6066425.8 27883623.2 651006.5 1069630.7 235535.7 716634.6 1105525.2 929133.9 2395844.6 13300815.3 4353559.7 7860657.9 1991282.4 472936 13490974.7 1690961.3 81751235.1 81672982.3 7377373 3284397.2 22969726.8 1414002.5 1801940.8 19523843.3 1772655.7 660308 18228202.6 12805523 1026121 21434.6 2465824.9 0 936008.3 3994329.5 1981764.7 3196138 1263819 2101885.5 1341588.4 74545673.2 71997680 99707728.1 89834137.3 81204630.4 79197793.3 3908417.7 1287659.6 2936666 4176221.6 2011793.4 2596141.4 2883513.2 22311090.1 1034828.5 3993047.9 3256790.6 3116969.5 1335002.2 1527164.4 3470179.2 3654963.1 22597829.2 3939770.7 2215536.6 3639739.9 79479056.4 78628769.9 1241590.2 2017173.8 2391331.4 4144587.5 10674263.9 2857640.2 3415632.1 1722152.3 1868545.9 1110764.7 3292441.5 1861815.6 2743057.4 2287884.9 1677014.5 11265892 1795038.6 2144267.9 2094182.4 2545472.6 4834708.9 74338438.5 72788591.7 89402904.3 89039046.8 77122456.4 77559696.7 2563790.9 5744331.5 2247592.4 4998962.8 2721242.9 6176523.9 4950916.9 2833151 3735279.5 4857017.4 3315582.5 19281069.5 2178470.5 12523373.7 15122024.5 3511693 3858061.9 1297889.3 17297915 4194152.6 76954115 3608923.2 4292434.7 3342037 3066878.7 9873747.3 2501369.1 1983999.6 9840204.9 4756706.2 5680472.6 2820009 6329839.1 3419407.4 1337435.1 3070203.9 4387958.7 2837891.7 4415681.5 1734757.2 1586171.5 4094152.6 3723449.3 92764899.9 94064481.7 95157630.6 91770864.1 76833310.2 68417439.8 1861120.3 2752154.8 3646479.2 2322474.9 2258213 2624083.6 2436237.5 4438686.5 4549371.5 3691141 6884424.4 5302747.3 6825237.1 4510496.1 4243844.4 4321411.7 7557724.5 2619934.7 3492474.7 3245493.3 2376035.2 76993869.3 72312656.2 8879282.6 11450976 2215901.9 5616712.1 3522878 6829570.4 2315326.4 2502677.8 4812132.3 5032275 4404079.1 2958759.2 3050182.3 1949886.2 4825847.1 2309461.5 2736168.4 3861326.8 5410534.1 5188534.4 2088767.2 103052909.2 67744749.1 89174998.9 87957848.2 77965686.8 77302254 2965432.3 3904667.6 2036529.1 2309051.1 2935515.4 2450718 1798396.3 5120717.4 4104662.4 7192013.7 3985849.3 2444656.2 2119632.1 1934787.8 8657535.3 1728617 3962974.7 3125056.1 4236998.3 2821099.3 73302880.8 70668483.8 3927315.5 5115062.6 13472326.9 2141950 2542135.6 2855380.3 3173539.2 4335881.3 3383943 2722606.3 1667598.3 3241246.4 1676508.5 4193173.4 10428073 4459661.1 1367162.1 5014566.2 3761633.8 76454186.6 73658449.1 95664194 3102443.7 296.2311_181.4 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 296.2311 181.4 2;2;2;2;2;2;2 296.2675_277.1 4622259 3290281.6 4247299 4426651.1 6030043.7 3961542 2804406.9 3902748.6 6078451.1 15146174.5 9176510.4 4380351.6 5127898 2481313.5 5510026.6 5435125 5397454.5 7196766.1 9125736.2 9033971.2 16422406.6 4326733.8 2004194.1 5048833.4 7304804.8 4367683.1 4104887.5 7070588 4246610.5 7515484.9 6331118 4267993.9 8416582.9 11305230.6 2947250.5 6767059.9 5730460.5 6727525.6 2835862.1 9408139.3 3938801.9 5167139.5 10895829.3 7498958.6 11266002.7 2948215.7 6200043.6 4075987.9 3927323 3991008 3239532.2 3054897.3 5378697.7 4866976.6 6138523.8 4382607.5 14558118.7 9608513.6 5572586 5403586.2 7016979.9 9386806.6 3337582.6 5401376.8 7334474.8 8789797.4 1417741.7 4043476.4 9305964.7 11618949.8 10333321.3 7893795.7 3457798.1 5355198.5 4539745.5 4458006.6 1631464.6 3448197.2 7352341 9214816.3 4848949.9 6903483 7783311.9 6679341 4173789.2 1751823.3 6189667.1 4025458.2 4161981.7 7251462.1 2233576.7 4186784.5 3156009.4 3519820.7 9048584.9 6574366.4 13527443 3561285.8 4243168.8 4044655.7 2589183.1 3427728.1 3504209.8 3671681 11567130.8 6256014.2 8527421.6 4955803.4 11097931.6 8784450.2 4735842.2 7332613.1 7868741 3943376.7 15244667.6 2801341.4 9141956.9 6340293.8 8042759.7 6962161.8 0 7537917.2 6194145.8 3464214 8455144.7 11817052 3504097.4 4203779.3 7686844.3 4683745.8 1761408.1 11232255.1 7663157.4 8804242.9 3503508.1 5215567.4 5223336.4 2477623.6 6861327.6 10041497.3 2985603.4 6226237.4 3317322.8 2041635 4740661.3 8281917.6 4010397.3 4209012.3 2676755.7 2648138.6 4180955.4 4281046.6 2681220.7 2646929.1 5900107.7 3339963.3 7574737.4 5795415.5 4731271.3 7035326.8 3870091.3 3173462.9 5960866.1 11601065 6944260.9 12613927.6 7505823 7748196.9 5800620.2 7140742.2 8372962.2 2288889.4 4024006.3 5116459.7 4589593.1 3666611.6 11370273.2 3908790.3 13259485.9 4304963.9 5924782.1 3848087.2 5878558.2 8429909.2 11152544.9 5615797.9 7476549.3 3041333.9 4438669.1 8124454.2 1729522.4 5163059.1 6308528.7 10536131.2 11141496.4 3126801.4 6391475.4 3882410.1 1988296.4 2246173.3 3594395.7 3976717 9637561.5 8277941.3 4766608.8 5899141.9 7439860 4954748.7 4298792.6 4615694 2881549.3 5527934.6 6997990.9 4368899.4 6340533.8 5033834 13158425.3 7365521.2 4393879.6 5963488.3 14100457.9 6509258.7 3526223.2 3708521 7804044 8675169.6 6966222.1 3934866.3 9460234.9 4229041.2 11496759.9 5279214 4525381.2 8026629.2 1842574.9 5937280.8 2076292.4 12543824.9 6881669.3 6986319.3 3430116.2 9006808.2 5448263.5 3670071.3 3754402.5 1939159.5 3183508.1 296.2675_277.1 C03425;C13787;C13838 Oleic acid methyl ester;Methyl oleate;17-Methyl-6Z-octadecenoic acid;17-Methyl-6Z-octadecenoate;Lactobacillic acid;11R12S-Methylene-octadecanoic acid M_[-0];M_[-0];M_[-0] Multiple InChIKey=LVGKNOAMLMIIKO-VAWYXSNFSA-N;NA;NA 296.2675 277.1 2;2;2 296.3242_178.1 0 575921.1 501907.8 514352.9 0 0 0 0 0 0 239126.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543273.7 529971.6 0 0 224459.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493903.8 475568.4 632158.3 609053.2 514510.9 486034.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503081.7 479158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386462.3 429330.8 565515.3 516307 467149.8 466415.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196759.5 0 0 0 0 0 481156.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615628.9 623446.2 611782 675163.6 467497.6 433034.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443324 366737.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387080.2 562453.9 549340.4 490667.3 496970.8 422827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494189 433391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432687.4 413628.6 624536.9 0 296.3242_178.1 - - - - - 296.3242 178.1 4 296.8008_22.7 3767788.8 14324870.1 15257383 15722296.4 4290615.8 5229497.2 4869095.1 4084136.6 5096441.2 3787270.2 5386076.9 4696729.4 3617288.5 4170104.4 4323364.7 4317223 5714769.7 4318850 4543873 4353371.1 5068682.3 4589177.4 3981720.8 5678323.4 5387266.3 14742002.9 14537973.6 9439040.4 5380599.6 5156552.6 4245980.5 5077443.1 6529556.2 4314968.9 7036938.9 4508831.3 4771929.2 6191354.3 5332425.7 4647541.8 3427403 4483204.6 4279475.1 4057512.4 3820858 5499139.2 4735284 5208622.5 15055930.8 13121032.6 14255772.5 15530685.9 16086563.7 14454984.1 4073000.6 4608285.6 4693356.3 4676569 4120286.3 4490207.9 5683393.8 4986243.1 6566621.4 3953373.7 5362723.2 5115652.6 5351258.3 5037017.3 5216436.8 5107204.9 3970759.4 6632286 4280132.3 4195553.7 14432662.4 14676793.9 3550790.4 5178146.2 4486208.3 4334035.9 4908822.1 4788052.7 5099581.7 4399660.2 5149930.9 4257952.9 4725974.7 3670555.3 4407638.7 7182432.7 3832462.4 3693370.5 9392740.5 3685690 4781361.5 3799399 6167409.2 13792644.9 12755698.9 14063797.2 14840640.4 11980738 11643508.1 5206181.4 4864782.1 4972266.6 4488186.7 4992835.5 4974590.1 5245750.1 5212474.5 4026400.5 5226330.4 4686071.9 4764387.6 4356480.8 5733152.3 5385111.7 5056694.9 4765694.7 4841401.3 6143532.3 4815840.5 13744594.6 4252312.4 4714528.6 6587739.9 4818541.6 4154136.6 5385034.6 5030150.7 5695085.5 5158088.1 5345688.8 4959416.9 5031359.7 4424031.6 0 4782179.5 4236844.7 4368663 3940198.1 4742991.2 3851735 5841983.6 5793397.5 17280216.3 19559397.5 16987680.9 12133614.6 14578170.6 9154323.7 6089650.1 5292550.3 7407757.6 4589282.2 4702952.4 4688693.7 6256020 5113807.6 4401257.2 4280927.7 4688493.1 4780251 5993832.8 6414422.1 4850105.2 5129165.9 5212124.2 4374817.2 3668922.6 4396399.7 4951624.7 15835997.2 10480920.2 4830345.2 4476581.9 5068518.3 4558746.2 5629549 5273738.2 4464521.6 4777125.1 4891311.6 4796655.4 4964179.7 4720241 4551008.6 4428504.9 4411153.9 4427853.9 4454186.3 5031091 4745431.2 4746176 4523677.8 19810373.7 19189068.4 12130460.8 14846640.2 14244626.3 14261171.4 4071237 4858862.3 5002716.1 3958265.3 5145468.6 4448362 4526900.4 4283061.5 5659677.8 4561124.9 8307198.3 4832917.4 5399530 4116980.5 3995876.7 3523347.2 4561404.2 5324064.5 4225256.6 5349646.9 15658265.9 14805084 4663215.9 4937343.2 4923111.4 5215387.5 5225066.9 5329950.7 4685158.3 8894317.3 4394083.5 4299736.2 0 3690122.6 4676296 4323750 5107423.1 4464494 4300764.8 4673933.1 3214889.2 13376764.7 12449865.8 13817738.6 4303995.1 296.8008_22.7 - - - - - 296.8008 22.7 4 296.8118_35.7 4232738 0 0 0 4709574 5008936.3 4991638 3488622.7 4062539.7 3469078.4 4751478 2993075 4065447 3481237.5 4705907 3529456.7 4506407.3 4306362.8 4186775.1 5175592.8 3731753.5 4033748.4 3756028.7 4089716.8 5099510.9 0 0 3042744.6 6177013.1 4662933.5 4316368.7 4279170.6 3461815.8 3142825.2 5424384.6 3562768.7 2325606.8 4325896 2651357.9 2877778.7 3274473 2421968.4 3568801.8 3952118.6 3291241.6 5285811.8 5206358.3 2487628.1 0 0 0 0 0 0 3684851.7 4163799.4 3574361.2 3834233.8 4738192.3 4366386.4 5194392.5 5798257.4 4962067.9 3610577.4 4807028.3 5953969.8 4246861.9 4298839.1 5464373.5 5712964.1 4645240.4 3051962.2 3106458.7 4585915.3 0 0 4131444.8 4511566.3 4191824.9 4876555.8 4049301.5 5649444.2 6508875.4 3491215.2 3444055.7 3566098.9 3096531.2 4063152 4098055.2 3019336.1 4448390 2811194.8 2085872 3706736.4 3685033.8 3427119.7 3508775.9 0 0 0 0 0 0 4542754.1 4913886.5 4406543.4 5071133.2 4095268.9 4611049.7 5543923.8 5539639.3 4309367.7 5460259.7 4452203.3 5538641.3 4180855.3 4032357.1 3483078.4 3805063.4 3647744.4 3537111.2 4766942.6 3017949.1 0 4449892.1 3969825.6 5814426.6 3332909.7 3280971.1 4259891.1 4005324.3 2689479.5 4218478 3819396.8 3960879.9 2768581.6 3966890.2 0 4167022 3933983 3698156.2 3972505.1 3719424 3200938.8 3626245.6 4916905.8 0 0 0 0 0 0 2739600.2 3213279.2 5697458.3 3245561.4 3179644.5 2684227.1 2262955.6 4704398.6 3694155.5 3641342.1 3892897.8 3917759.7 3277340.1 7495930.6 3778064.9 3337183.4 4215102.9 4366017.5 4376963.1 3566111.2 4103337.6 0 0 3483840.8 5392547.6 5398446.4 4375163.3 4842862 4740961.8 4224639 3683689.3 3623131 3705036.6 3577846.9 4448899.8 2901486.4 4966711 4329961.9 3402759.5 4219846.9 2881819.2 4092088.1 4316227.8 3947124.1 0 0 0 0 0 0 4892163.8 4204375.8 4043967.2 5253761.6 4339054.9 5723830.1 4561160.6 3544029.2 4029689.8 3888188.1 3912950.7 4937994.1 5020708.6 4927395.4 4577995.9 3733291.3 4474198.3 3690302.6 3784170.4 4659101.4 0 0 5689460.4 4293941.9 4427099.3 4699730.3 4164116.2 4697727.5 3109617.5 1695816.3 3928314.8 3708979.2 4455341.1 3448779.5 2527595 3451294.1 2476376 3894970.2 4769468 2933694.7 1875442.6 0 0 0 3020960.5 296.8118_35.7 - - - - - 296.8118 35.7 4 296.8418_45 668673.5 1330065.9 0 1091999.7 881100.4 2711388.7 2119102.9 1117944.6 1250124.6 1537961.1 1353991.9 706253.6 1435028 3254890.7 1450829.9 1707970.6 2543606.1 1204398.9 1174601.6 1290758.6 1554832.4 1990891.1 1853793.4 0 1404471.5 0 0 659170.2 1420097.8 0 1531926.8 1422860.1 1449796.9 1550119 4382187.4 1449069.4 1784959.6 1624177.3 490151.6 368300.7 0 1929806.5 880110.1 464982.3 1026324.7 632394.8 362810.7 0 0 0 0 0 88004 0 876054.7 3259122.9 2542607.9 2424063.7 654359.1 1810209.3 3841370.8 1632859.1 3151791.2 1274258.7 4475436 977188.2 1857574.6 1731595.9 910391.4 759390.9 1017178.8 560576.6 1049908.8 934511.6 174677.4 0 127967.7 700125.5 967902.9 963088.5 700230.3 29293.8 1040869.5 1721217.3 1350966.6 156387.9 2007050.9 931761.3 665569.5 1056229.4 1751027.1 2166023.2 577319.1 0 1153578.9 568676.2 1014239.8 522074.8 49185 0 0 155302.3 40509.1 919002.4 140778 771430 976482.6 1079069.5 658583.6 1623030.8 1123387.2 4681735.2 1521471.7 1285239.4 1382746.3 3248668.4 788855.8 1705584 703161.5 1433559.9 1130296.8 1569948 964579.3 127460.4 1368154 1155289.9 0 1330537.8 1194225.2 979399.5 1943113.8 1785784 1351177.9 5093822.3 1975997.5 1810083.4 1284117.2 1127534.8 565310.1 557706.2 1265870.3 3756129.9 706193.8 1103496.4 1504199.3 1043520.7 182792.3 66464.4 0 0 1352687.9 0 0 1883166 3031676.3 1197777 1097770.1 205448.2 659173.5 1686993.5 2858533.3 975072.5 1980655.6 1871338 3729291.2 802537.8 369537 1488073.3 1498048.4 1132880.9 1616299.7 1556671.9 1317330.9 0 0 1897401.8 2174910.7 1794959.1 2232967.6 1317613.6 2066164.9 723090.7 671262.7 1587878.2 0 933436.1 1140196.2 727229.6 2020483.7 868953.9 695669.6 889694.1 4275.2 1589653 894473.3 1236533.7 0 0 0 1230517.9 622950 613290.2 1400648.7 1480255.3 1365765 2172256.5 1366469.8 930480.3 494520.4 943584.1 592452.7 582981.6 663931.9 1522794.4 1115865.4 493127.9 591466.8 491527.3 763550.6 492931.1 5943015.9 1043225.8 530178 515768.5 770886.2 830316.5 1060903.1 1174070.6 895533.1 2125128.7 980450.2 835794.4 2367216.6 1400422.1 817061 1226736.4 1140617.9 1072469.2 1298821.9 853588.6 1411180.2 1232660.3 5563328.3 0 575540.6 0 1199316.7 296.8418_45 - - - - - 296.8418 45 4 296.8499_36.5 10945573.3 0 0 0 11991890.7 8897607.6 10669149.8 6885777.5 10442450.4 8420163.1 10281795.1 5491077.1 7711440.7 8208090.8 11314349.7 6518177.9 7967281.4 9976456.5 10385921.9 15886993.8 9310713.2 10327648.7 7514920.7 7580646.3 12806489 0 0 8102435.9 21998897.6 11860792.3 10330288.9 9694497.1 5677478.5 6045806.7 5579438.7 7051400.7 3767963.6 8504399.2 4128939 5577413.1 4253096.3 4646849.5 6734489.5 11507074.3 7955894.4 12475639 12444803.1 6102350.5 0 0 0 0 363950.5 0 7606297.9 8946012.5 5952932.7 7325191.2 11854274.8 13924703 10855661.8 15768377.2 12185848.8 8110885.2 13644453.3 12121892.2 10973960.7 9840669.6 15377317.2 17889709.4 10684028.4 9048507.1 7610970.5 11152706.8 0 0 8243947.9 11089974.2 8227467.2 15905280.9 9150913 19908422.1 13464802.9 5850130.8 5398655.4 8751126.3 5666100.6 9949666.3 12122358.5 6491211.5 8622579.7 5362280.8 5245281.3 6663165.5 6558228.6 7456219.6 7867077.3 0 0 0 0 0 0 12814651.4 14244160.2 10528683.5 12834215.7 13152625.5 9695701.8 20048636.2 13222799.8 12695649.5 16652445.5 10208193.6 15022792.2 9495382.3 7339981.2 5152543.5 8395169.1 7020087.7 6726536.5 8799185.8 4405576.1 0 8747764 6678812.3 7228968 5154949.4 6513248.2 10342717 10585775.8 5938463.3 8669459.1 8647940.5 10691501.5 5631833.2 8398711.1 0 8344320.7 8396152 7314892.6 9854562.6 9108482.5 7114422.2 7196692.4 9157644.5 0 321189.4 0 0 0 0 5067087.1 5253278.9 6705604.1 5086549.9 4471031.4 4858096.1 3125012.2 9164645.4 8582496.8 9890276 6923725.8 6197521 4699861.3 12217201.5 6964120 6911462.9 9063998.7 9050634.6 9840860 6595250.4 8295415.9 0 0 6179803 15257603.8 20064941.3 13429744 16355963.2 13476275.1 10000925.8 8167739.6 7405707 8033670.7 6985811.8 10221071.3 6668785.2 16904444.9 10844918.4 9511765.7 8566063.7 7588407.7 10184130.8 11969243.1 10289825.4 0 0 0 0 0 0 8535452.3 11341175.2 8949134.9 8262635.1 13158044.4 16759917.8 9781081.3 7072708.2 11030879.1 10605004.9 14151920.3 15092371.8 12739339.2 15547241.9 10205051.5 11816988.4 8836109.8 7132813.9 7519038.8 15653472.3 0 0 14087774.2 11827409.2 8430390.3 11466704.3 9597212.5 8516723.5 8748392.1 3420671.6 5183977.1 6145142.5 5621668.6 4609896.6 6125876.9 8131320.8 3764127.9 6961660.9 9768935.1 4254602.2 2479434.4 0 0 0 2935607 296.8499_36.5 - - - - - 296.8499 36.5 4 296.8903_30 167353046.9 68077875.9 120037876.5 130459058.9 186781089.6 181277585 189584821.7 168548867.4 185362936 159695807.7 192840905.1 205261077.2 191308886.3 186735241.7 197258777.9 196086820.7 196090200.4 169012976.7 183490519.6 192665203.3 211967561.3 184150851.1 179287822.9 204578932.3 207990045.3 118913933.1 121954266.9 151451832.4 195043268 196597013.9 191896261 179578493.1 207969074 189028815.3 109056915.9 197222266.7 193050113.6 204788086.3 181768766.4 195166676 212417315.3 195322398.4 198067086.6 180935456.7 166204283.1 181543312.1 186344776.9 176453972.3 125932138.1 122847862.2 58902550.3 69387359.2 111529240.9 97675235.6 185508491.3 198877936 197027464 197592835.7 192877023.8 175946529.3 185877792.2 169858589.6 190922765.9 177975382.1 181178064.6 186785087 187413411.2 194633838.4 199663833.8 184921920.1 173759114.3 183172127.5 188484649.6 198526799.7 98449989 107852840.5 195305464.5 190030333.6 193819900.1 191267226.7 196401984.1 199663736.7 188970367.8 200286119 194918614.3 184695615.3 198346607.1 193445422.4 179847079.8 179946955.8 188494457.6 186884892.1 153689762.4 202845902.9 196832812.3 188629895.4 181023139.5 119153650.2 118553592.8 66334710.5 95777476.3 127218520.2 127838205.7 188218513.1 183317580.7 183855796.9 183191731.8 180460563.7 187210152.7 175217684.8 188682898 184248183.3 193556365 182661829.6 181325704.7 196929687.4 206815138.6 195820031.2 182744346.1 187451170.3 187245114.7 200809333.1 191306931.1 136927444.4 198117771.1 197941482.3 127810805.5 190996783.3 196777779.8 185004355.9 190303177.3 191678587.8 188601083.6 183798820.9 197726107.7 187118253.2 196447797.1 78511129 195577819.6 190890549.3 192842438.3 199426121.2 190691802.2 192810501.9 190621261.2 194931862.7 129324826.7 138261908.8 95700737.2 69303345.8 118764420.6 122017067.9 174837276.3 200672472.6 105851147.6 193347560.6 189338698.4 178155330.1 164529906.7 189959781.7 178386448.2 184435914.4 198579963.2 208680540.7 203012320.8 117275593.5 191752246.6 201528218 207846216.4 208773765.9 193936820.6 199071048.5 200982749.9 142947502.2 130676872.1 194396308.4 201614542.1 189634024.9 185273081.5 196007183 200019802.3 190252181.9 193202909.4 195344680.5 173109168 181769127.1 187073247.8 175306245.5 193222767.7 206688896.2 192239197.6 200433634.1 176020871.3 183899645.9 192881542.2 192326036.2 129186225.2 77297313.8 84142877.6 73065442.9 123960293.1 127493802.8 201071668.5 192643246.7 194161360.3 183100891.4 183522773.1 200196253.2 194322021.2 201456526.2 195850262.6 201126752.6 188117140.7 190655558.1 192375149.2 199168706 189579558.3 191226752.4 197136450.3 200267266.2 191693546.3 192402461 114825715.3 111043195.9 195989922.8 185402755.2 194926772.1 190270282.2 196799243.3 193481953.8 200312376.2 151567604.4 194382212.5 193643070.3 59125248.8 189700013 183576435.7 182571238.4 198947032.2 199783422.5 192306328.1 186602003.1 181081031.8 129462123.7 125645424.4 91023057.7 189252079.1 296.8903_30 - - - - - 296.8903 30 4 296.9533_38.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1585255.7 375989.4 1015814.7 712454.4 0 624268.8 0 0 0 851488.2 0 0 882906.7 0 1847978.8 0 0 0 678719.1 0 0 0 0 0 1649155.6 0 0 0 0 0 0 0 0 0 0 1040015.9 530321.8 0 1021950.8 1657919.5 936481.8 1019561.1 0 721903.2 0 1300565.6 2266317.4 1238463.6 743119.6 1883010.5 1365436.3 0 490569.4 690810.8 2037839.8 0 0 997752.3 1167399.3 542471.8 1026661.2 0 795132 0 0 0 802141.1 0 0 1252519.8 0 2327514.8 0 0 924692.3 401970.9 469898 530447.8 0 0 0 0 0 0 1784088.7 972886.4 0 0 763453.2 1003500.1 0 931267.4 0 0 0 0 1041891.3 0 0 0 835774.5 0 0 0 0 0 1337747.1 0 0 0 0 744407.2 0 0 0 0 0 0 0 0 0 0 652317.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901493.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510484.9 0 1414465.3 0 0 0 0 0 0 0 0 1091525.7 2027380.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1074316.8 1162661.4 0 1174854.8 0 613126.6 0 735523.7 812416.2 815485.9 2084949 706478.4 1207615.8 870417.2 1438926.6 554985.5 0 0 598564.9 0 0 0 0 0 1401127 0 1954022.5 0 0 0 0 0 2649668.5 0 0 0 0 792765.4 541092.5 0 0 0 0 0 296.9533_38.7 - - - - - 296.9533 38.7 4 296.9735_24.9 1926279.4 1063737.5 1308898.6 1252630.9 2225391.8 2084248 3354813.2 3847784.6 2816266 13479309.8 2854397.4 2269528.9 2657031.2 2347867.6 2281330.1 5206268.8 3382029.2 2681141.4 8385275.3 2946035.2 7122859.5 2619430.7 2354352.8 3939185.2 3037326.8 2360709.7 1897743.4 6321927.8 3623931.4 3333367.2 2868714.5 2750615.8 2091734.2 7653294.1 2363620.8 3387822.5 1351972.1 2552469.8 2956690.4 2024625.2 1972310.5 1843567.3 2286380.3 2112171.5 13600009 2841740 2829797.1 3967756.9 1231280.6 984128.3 1443641.9 3909485.9 261553.4 351429.5 2537235.3 4110492.9 4615006.8 3196170.3 2235968.2 2655894.9 3276795.5 2628999.5 7052467.6 2810863.4 4297343.2 3570583 8051117.2 3439198.9 3544126.3 8162318.9 2491751.6 1915125 3114273.6 4775621.7 0 34407.6 3736068.2 1726352.9 4179536.4 3014826.3 199952.3 1786293 2004635.1 7785730.5 8640587.2 2830352.8 2764877.5 2562566.4 2327310.8 1858808.3 1874650.6 893934.9 4901914.5 4289201.9 5375658.8 8163301.3 2206727.7 0 702506.1 427303.9 1719694.1 1270019.7 773519.1 5310053.4 5263000.9 2743893.8 4784625.8 4716067.3 2236952.3 2255806.8 2356050.4 1771491.5 2948848.8 2063822.5 13909727.2 3705869.7 2547822 3605686.2 3310379.5 2086952.4 32618.5 1830038 2233468.5 547593.6 8347962.5 3417713.7 2318835.7 3141843.4 4597168.1 3884168.8 0 5969174.8 2126286.8 2001595.4 0 1824993.1 4700937.8 0 1997844.7 6065226.8 438967.9 7052194.2 0 717475.8 1793509 2240562.9 1341560.9 2968823 1186893.6 3264737.3 1779491.9 0 2838907.6 3473068.4 2800086.3 8451525.6 0 0 1272778.5 2427295.9 3909848.6 924247 4056366.6 4350845.7 3084300.6 5556292.6 2695695.5 4361506.4 1122096.4 3878801.8 2377123.4 7083138.4 1670678.2 155201.7 0 1202168.8 2579464 5050181.2 10955865 1003396.2 0 3474096.6 8314771.5 4402456.1 1307463.3 1646124.8 2994673.2 1456524.4 7894990.7 2341770.5 3569747.7 2273967.3 5059516.1 3276389.7 6233242.3 2208135.7 2524897.9 877158.2 0 1545253.9 3527670.9 699568 2415052.4 5199982.3 4646318.9 4274721.4 1498490.7 4978528.3 7095913.2 0 1563236.2 552034.3 2602530.1 0 4138880.2 3671021.7 5622410.5 3612055.5 1136918.9 1842242.5 4089908.9 2058658.7 334828.3 2653900.1 5383567.9 1984221.3 7098848.5 7418557.4 7159214.1 2510449.1 7691435.1 2780075.4 922639 2336648.6 400244.5 1470145.2 2286861.8 2619248.5 1873685.5 2681461.1 2917534.1 526119.1 11743825.6 0 1556225.7 0 1994394.3 296.9735_24.9 - - - - - 296.9735 24.9 4 296.983_36.9 2977149.4 3293427.7 3740575.3 4254147 3285872 2350461.1 3515805.6 6932591.8 0 0 0 6010579.1 3807148.4 5197762.1 325949.3 186145.5 6991131 7337840.2 2208269.9 159855.7 267603.5 203365.3 111487.5 0 659173.9 2561383 4062193.7 5599915.9 2039037.1 5145363.9 0 1563698.8 4482449 324303.4 184008.1 5703769.2 0 632342.2 5564700.2 5224959.9 3998431.1 3023215 1115314.7 6535754 4594512.3 2385402.1 5122380.8 3686397.4 3588508.2 2430267.7 4544442 3988858 3337293.8 3018235.6 1266459.4 1304272.1 5750562.4 6063880 1792728.1 0 1404646.3 0 1264050 1427293.3 1283861.2 4426409 1711688.7 9967658.5 2298958.6 1258288.6 11252167.3 1482613.2 1359896.4 2186703 2299265.1 2640703.9 2509138.1 1219093.8 5048696.4 2736215.8 3969269.5 5183006.5 0 3191890.5 0 1424011 3021885.1 5976701.9 6466120.9 1470875.9 1265543.6 0 1421592.1 1696957.4 5554557 2270225.6 0 3181264.5 3126471.4 2425300.5 2369825 1824400.2 2252840.3 0 0 0 5919808.6 0 0 3451840.7 0 0 2161722.3 0 4793696.2 0 0 0 0 0 4333783.9 0 0 2247969.9 4945156.2 0 0 6233937.5 0 5841405.4 5389438.8 3066521.7 2469684.2 1831242.8 4402544.2 0 4168345.9 2474929 4800175.1 3951928.2 3742741.6 2279730.8 0 1650678.3 0 7102250.2 2883116.5 2142766.4 2980307.4 1933647.3 2688249.7 1657101.2 5611013.5 0 829489 4495624.8 2003431 0 2187462.5 1364401.2 2363644.3 3180767.4 0 0 11073561.7 0 2942612.6 2106237 0 2117205.2 1632698.6 4672492.2 2728312.9 2748971 0 0 8863243.8 343653 1930067.6 4029953.1 0 0 0 6284401.3 3034903.8 1481277.5 6306616 873451.8 0 3885312.6 2962567.5 2860873.4 0 0 0 4675835.6 3056506.6 1942663.5 2412416.2 2586648.7 2885323.7 3941746.9 1837540.7 3773555.5 2889808.9 0 776086.9 0 0 2513233.5 723446.5 784421.7 0 1377757.9 611764.3 0 6439720.8 3927844 1549577.7 4215082.7 0 3541898.3 2360167 2561570.9 1255308.8 0 7306360.6 2836478.7 3698449 0 3739812 4968599.7 0 3884818.3 645469.4 3402726.8 0 0 0 0 4188427.2 0 12639413.7 3777112.8 2852354.5 2622703.4 0 296.983_36.9 C18378 Menadione sodium bisulfite M+Na-2H Unique NA 296.983 36.9 4 297.0282_182.8 451309.4 614080.7 407180.9 408136.3 506159.8 249230.7 429212.2 0 528911.1 0 0 0 252845.8 426551.6 711170.3 0 0 197251.2 563892.7 664766.2 417654.2 0 0 0 556202.6 0 0 640529.7 0 0 458260.6 0 625298.6 602095.9 0 0 454141.2 430199.5 687125.6 362201.4 439215.7 612279.8 447489 391242.5 570797.7 539650 544570.2 401257.9 57291.5 0 563268 302278 0 291920.6 415182 0 534597 479574.9 551415.6 335446.9 377678.4 501177.7 572419.5 505560.2 0 0 556194.4 381109.8 515224 533817.9 0 613703.4 590721.6 261852.7 367569.3 385512.6 695326.7 481823.9 584008 593076.2 639781.8 649662.2 0 518330 0 86563 298061.2 556620.7 692037.3 150007 565115.1 540238.8 645697.1 639930.1 340184.5 474347.2 771237.5 253508.5 358437.8 508223.6 514790 573715.8 407421.9 429871.2 582333 465727.3 619616.2 492204.6 484181.5 437282.3 647921.4 465658.2 461196.1 475577.3 585679.1 506027.9 531591.5 540101.3 406114.4 435087.5 411699.1 424100.8 538451.4 0 577809.7 458089.1 151837.6 395150.4 453788.1 118261 555983.7 715611.4 385047.2 485292.5 655284.1 798222.6 368721.3 1085116.2 655609.2 344689.2 382415.5 471936.1 194364.3 411451.9 433449.6 684474.2 0 347378.4 373080.2 317579.7 717700.2 553487.5 534463.6 545928.4 748681 392430.4 471177.6 658556.1 280875.5 389228.9 502955.2 207403.7 224111 579230.1 446707.3 829524.6 547509.1 630186.2 393768.2 436797 551706 396826.8 236674.3 418529 645118.1 594557.9 851896.7 290834.2 253596.2 591240.9 737005.2 443219.5 244425.4 473421.6 713504.3 510883.5 517879.9 329529.3 493780.8 373691.1 248320.5 653128.6 447754.9 458737.5 446787.2 386399.7 565705.2 456693.1 664734.1 481127 153758.5 415442.2 450202.5 121095 145386 214695.6 453654.3 506794.9 523734.7 656300.4 574000 400010.7 375683.5 531421.9 619397.3 609141.6 498022.9 549421.2 624618.1 534900.2 465713.7 637303.4 383086 456630.2 804278.2 626993.6 526253.4 534345.9 611538.2 503489.2 608682.4 596042.4 166866.5 870641.2 0 451123.4 559515.4 448360.2 627438 672862.7 457151.4 485593.5 660434.3 677033 348742.8 550695.7 218426.2 297.0282_182.8 C07995 Magnesium salicylate;Magnesium salicylate anhydrous M-H Unique InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L 297.0282 182.8 3 297.0412_40.3 553043.5 0 0 0 2693951.7 1489267 706275.3 680440.7 1045092.8 1250282.8 0 493061.6 2013355.8 653939.8 615028.8 569644.2 342696.7 1125272.8 0 638895.2 1021829.1 782121.7 631588 0 1722405.6 0 0 654194.5 2487616 0 820592 1091447.6 593286.6 530496.8 570134.3 0 0 595040 547146.2 651709 676868.4 413474.5 310714.2 1110347.9 2127511.1 3180965.8 2229825.8 1023223.2 0 0 265361 132227.3 0 0 797371.1 836261.5 1231996.4 883828.3 1446004.9 1423546.8 1959817 106012.5 1553675.2 1009967.3 2130779.5 1861567.8 679567.9 1999940.4 2356835.2 499146.2 0 2616987.6 718179.9 1355863 0 0 752842.6 1213797.6 1218383.1 754271.2 0 1126149 987874 281780.7 0 777683.3 320631.9 51360.5 918499.5 0 129321.1 0 1452753.3 0 215864.5 1337926.5 1831401.3 0 0 0 0 0 0 0 1230871.3 765532.5 296929 452138.3 805592.1 924891.4 606543 932846.2 369478.6 2081721.4 0 391277.6 0 0 0 1032837.2 0 0 0 0 0 0 724376.8 0 0 753535.2 0 2359948.2 454717.3 893650.1 1732490.2 2051885.1 1620362.3 0 0 1206664.1 141117.8 187529.2 0 0 509307.9 0 0 0 0 0 0 0 0 0 0 0 1314896.7 0 0 511308.9 0 1506003.3 0 0 0 0 0 0 0 1325529.3 0 754344.9 0 0 0 0 0 783248.4 936004 0 0 0 0 0 0 707789.7 0 0 1672894.4 0 1786714.8 0 0 0 0 0 0 0 0 0 0 0 1888261.2 0 709017 1003029.2 615991.3 1071866.9 534490.9 0 0 836875.3 967013.3 549529.5 2242651.9 555285 515341.9 0 2661755.2 528931.4 0 560781.3 0 0 517574.2 637491.3 0 655215.4 779076.9 702758.6 1758671.1 474527.8 1227617 0 0 0 0 542492.8 0 1428462.7 0 0 0 0 0 0 0 297.0412_40.3 C10202;C10467;C16226;C19587;C19727 Bowdichione;Irilone;27-Dihydroxy-45-methylenedioxyisoflavone;DMI;Aflatoxin P1;AFP1;5-Hydroxypseudobaptigenin;57-Dihydroxy-34-methylenedioxyisoflavone M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N;NA;NA;NA 297.0412 40.3 3;3;3;3;3 297.0509_47.7 0 0 0 0 0 359375.5 0 0 0 255540.2 1004170.3 0 418857.3 1100216.4 501966.3 0 749167.7 0 0 140476.6 280350.1 911358.2 0 0 0 0 0 0 1336009.9 937941.3 818207.1 0 0 0 1591143.4 0 0 0 0 443644.1 0 0 507125.4 0 235931.7 458927.6 0 0 1167408.8 0 0 0 0 0 668871.4 1451127.4 231944.9 142413.5 774660.8 0 0 282897.1 1617431.1 604345.8 0 0 953095.3 0 950160.3 833441 0 0 0 870643.3 0 0 0 316254.6 0 1223846.6 0 1271670.4 1752594.1 149843.1 0 783215.4 0 1082248.6 0 324051.7 0 0 0 534581.3 191010.2 0 0 0 0 0 2021450.6 2166136.6 0 638717.3 803802.9 523331.9 571674.2 0 0 0 933188.1 573577.8 1053848.9 0 0 456248 881119.5 329156.6 0 307570.7 0 358051.4 254789.9 0 1172407.7 632840.7 0 489938.8 0 290137.1 0 0 385109.1 597469.8 0 0 469997.1 0 328648.6 0 1197448.7 526318 0 266470.5 320693.7 1166321.8 589150.9 460766.5 0 0 1251479 0 1110076 859373.6 0 0 0 0 0 0 0 0 0 0 1574612.8 0 0 0 0 0 0 741152.5 0 1230548.1 0 246682.9 0 1376656.9 715742.5 0 231188.3 0 0 310300.2 522173.5 217049.5 0 654595.3 601416.9 0 0 313176.5 738430.2 0 189607.5 0 0 453185.9 0 0 0 0 804405.3 0 826193.7 601246.8 0 119084.4 0 0 0 0 1496140.3 0 205214.2 906547.5 0 0 1646466.5 802809.1 372841.5 0 0 718730.7 0 0 101116.5 0 0 859173.4 0 592755.3 1355037.2 0 0 558439.6 924103 0 0 0 0 0 1470973.2 222566 210399.8 641020.2 270743 297.0509_47.7 C02660;C03098;C11600;C20387 Benzyl thiocyanate;Benzyl isothiocyanate;IACI;N-(Hydrocinchonidin-8-yl)-4-azido-2-hydroxybenzamide;Biotin sulfone 2M-H;2M-H;M-2H;M+Na-2H Multiple InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N;InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N;NA;NA 297.0509 47.7 4;4;4;4 297.0737_58.6 9245914.2 3044439 10349470.8 10641749.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11088029.6 11145473.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1480556 0 0 0 0 0 0 11405490.8 11459196 3250928.4 2633146.9 11419447.2 11542054.1 0 0 0 0 0 0 0 2827817.7 0 0 0 0 0 0 0 0 1902892.1 0 0 0 11623599.9 11781163.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10978465.6 10997089.2 2717268.8 737938.1 8485614.1 8019310.5 10276056.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8257607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10962073.5 10879562.7 931620.1 0 163806.2 0 0 0 0 0 0 0 0 3628376.9 0 0 0 0 0 112542866.1 0 0 0 0 0 0 0 0 0 0 0 2611694.7 0 0 0 62459510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372791.5 1231276.1 0 1358459.3 10850169.7 10573169.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17572695.6 0 0 0 10665987.8 10711290.8 0 0 0 0 0 0 0 0 17354065.7 0 0 0 0 0 0 0 0 0 0 11038432.6 10532163.7 1445569.3 9202012.6 297.0737_58.6 C09489;C09582;C09584;C09926;C14549;C17483;C17838;C20407 Lactucin;Vernolepin;Vernomenin;Dihydromethysticin;Triphenylsilanol;Triphenylhydroxysilane;Hamaudol;Visamminol;Pentalenolactone;Arenaemycin E M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=VJQAFLAZRVKAKM-UHFFFAOYNA-N;NA;NA;InChIKey=RSIWXFIBHXYNFM-UHFFFAOYNA-N;NA;NA;NA;NA 297.0737 58.6 2;2;2;2;2;2;2;2 297.1233_67.8 281299.7 0 0 0 917226.9 22275.8 1304670.5 6123251.7 791300.4 2376683.6 6337898.1 1133018.8 1163742.2 2119151.1 1691779.5 0 6279119.4 1288819 0 0 28738.2 4710568.1 626971.5 0 386499.9 0 0 1584129.2 10182537 0 4566644.1 0 0 0 3318354 231060.5 0 293375.2 2983895.2 81436.5 366207.7 1803628.5 3323400.8 319371.4 7366637.1 113559.6 0 191792.3 0 0 106559.3 0 0 469098.1 1207545.8 0 1570090.2 1248133.9 4063692.7 4588903.5 1640309.4 13508827.2 0 2055262.1 3351785.1 6417506.6 716693.7 6070554.6 3236809 0 7654908.5 27165.7 0 79792.9 0 0 0 5771894.3 0 0 565616.9 6872527.8 4041032.6 0 3645612.9 252223.2 303118.1 5908318.6 0 0 0 0 0 0 0 0 74138.3 0 0 0 0 0 0 2492121.4 0 0 2237422.5 126820.2 0 7362011.9 8137346.1 663086.3 2978187.7 0 7360016.5 3251048 7094.9 0 1796641.1 0 2485966.5 409241.4 0 0 0 0 0 1473208.3 5992006.7 7592855.7 0 0 323333.2 0 0 1519346.2 6030166.5 0 0 0 5624957.3 793718.3 2210541.6 0 1213588.8 7626640.4 0 3809166.9 0 584917.5 524398.3 623008.6 1736898.6 1872197.4 2541169.4 1128731 578307.7 600903.4 595851.1 690883.9 1306313 636667.5 1122135 540586.5 1027535.7 1585791.7 0 577848.9 717074.7 1137034.4 495161.2 683302.9 1882062.2 1059355.4 0 7355407.6 1507972.9 638248.7 3055099.6 630753.8 0 22471039.9 563035.6 7179748 1248858.9 582102.7 3138184.1 652071.9 5076817.5 644878 555284.3 491367.7 769503.2 707597.3 1891572 749875.1 0 0 1084951.8 0 0 0 0 6157578.5 8881135 883736.5 5783574.5 815372.1 7700860.1 0 0 0 202383.5 7055623 0 0 5840264.9 6565226.2 0 6265337.4 0 4455431.2 0 0 3926238.6 1590395 4773377.6 715663.4 364781.7 0 5222537.4 0 0 0 0 0 0 4849673.4 0 0 0 62248 0 0 0 0 0 297.1233_67.8 - - - - - 297.1233 67.8 4 297.1325_67.3 0 0 0 0 28425.1 128121.2 64662.8 0 87676.9 754619.6 308162.8 0 140749.4 0 436746.1 0 0 72481.7 0 149112.8 289381.2 182652.8 0 0 98467.8 0 0 754847.4 268742.6 403791.1 0 0 55582.6 137487.5 80621 179104.2 0 42957.7 0 0 199494.3 78594 269513.3 42275.1 0 0 0 0 10565.6 0 0 0 45677.7 0 0 188375.4 0 0 0 0 0 962263.7 0 0 142718.9 0 241245.2 0 0 0 0 135731.6 111400.5 0 0 0 123753.4 0 0 113060 0 426628.7 195340.7 0 205688 0 104226 0 0 67292.2 90437.3 0 0 0 0 0 187443.1 0 0 0 0 0 0 168272.3 0 0 0 132173.5 0 0 306667.4 0 0 0 105450.4 0 329302.5 187837.7 0 0 312491.7 0 0 0 99727.7 262328.9 70420.4 0 0 183257.4 154013.6 0 0 0 0 0 216174.5 21132.3 0 0 0 0 147610.3 632327.3 65993.3 151001.2 0 0 0 0 0 43778.5 0 0 0 0 0 237422.5 258486.4 136386.4 101808.1 0 124954.2 86024.1 129674.8 0 0 0 0 0 90953.7 0 0 0 0 684406.6 0 0 0 0 0 0 0 0 0 81546.7 0 0 120841.2 0 0 696785.3 0 0 95174.6 0 0 0 0 0 0 0 0 0 209657.9 0 249001.2 0 155030.3 0 0 0 0 21121.4 0 0 0 147568.6 0 0 0 0 0 0 314200.7 0 251205.5 124447.4 0 498587.7 0 0 0 0 246336.5 0 0 0 0 0 0 103153.1 0 0 0 0 89485.1 297.1325_67.3 C19146;C19956 Sesamex;Neoilludin A M-H;M-H Multiple NA;NA 297.1325 67.3 3;3 297.1347_163.1 0 76924.4 0 0 146837.8 35324.3 140206.2 0 156032.2 0 130886.3 0 191116.7 169676.1 158458.5 0 0 0 0 0 0 0 0 0 13667 118937.6 101762.4 208026.3 0 61904.8 0 0 0 0 150874.6 0 0 219155.2 0 167538.7 116478.4 332749.7 0 291049.3 0 165188 0 0 150599.5 0 111507.3 0 79634.9 0 0 197119.7 0 0 0 0 0 68417.7 275009.2 167653.5 146938.2 0 290740.6 101378.2 0 0 0 141999.3 294518.9 0 85004.3 141386.5 221593 0 322086.2 208934.8 83834.5 101694.4 126446.6 75034.6 98710.3 187549.6 133363.4 0 0 149852.3 163684.2 27274.2 0 0 0 0 130907.7 0 51214.4 57864 0 0 0 149797.3 0 0 0 165216.3 0 0 182692.7 0 0 0 0 0 0 236291.7 67235.5 0 93991.7 0 0 0 0 0 116969.8 0 0 114422.3 197932.6 0 0 0 0 182651.2 304647.2 205476.1 0 0 0 0 83701.2 176181.5 98856.2 59072.6 63851 48777.4 0 0 162834.9 237191.2 211055.2 0 0 102349.8 162631.5 135741.3 126951 174523.9 101908.8 0 197430.7 0 165938.6 0 0 0 0 70948.6 406707.2 0 0 143127.1 0 78469.7 0 0 0 20384.9 0 0 241942.8 0 0 181397 0 0 21515 0 0 126785.2 0 0 145754.1 174966.6 74280.8 125204.5 176796.3 0 0 0 0 0 95282.8 0 222722.2 0 237457 15604.9 68545.2 0 0 263103.7 0 0 0 169855.9 0 0 0 0 0 0 0 0 149091.4 124294.6 0 200545 0 0 0 0 110006 0 0 0 0 0 0 82257.5 0 0 0 0 206384.6 297.1347_163.1 C19146;C19956 Sesamex;Neoilludin A M-H;M-H Multiple NA;NA 297.1347 163.1 3;3 297.1525_160.1 2581105.2 5830654.2 4314889.1 1703049.9 1385282.2 2209857.1 727578.6 1239064.2 0 916951 1510742.7 3075142.7 669011 1988456.2 1079800.8 447125.5 1921793 2841406.1 1916538.7 37177.3 2792617.4 906979.9 2094485.3 803154.8 4776737.8 4723444.1 4682746.5 889223 991993.3 982757.2 1826087.7 1131490.3 729442.6 686566.7 341128.2 2056020.3 0 1698035.2 3004279 600186.5 2056598.3 1869188.2 589302.3 1096813.8 3020796.4 1347126 125384.8 0 5111841.5 3846292 1841711.8 0 5136447.4 4367297.5 0 2750562.1 0 0 0 0 950776.7 4335441.5 0 17176805.1 98961.3 0 0 0 0 0 573731.5 8003873.4 0 0 8597995.1 5341908.7 1087327.6 0 460640.8 2887690.4 9912885.9 1786730.4 6551100 7497625.3 0 0 0 0 0 0 569653.8 0 77287.6 0 0 0 8230579.3 5765570.8 7008508.8 5612858.6 920007 1072254.2 1053430.6 572689.6 714204.2 494141.9 815258.8 783997.6 752248.3 790361.4 511797.8 651731.8 513230.8 578868.3 1314576.4 924382.6 797831.2 717557.4 1654063 659202.2 509926.5 720820.7 756820.9 924680.9 848093.6 900503.5 862403.1 491332.3 712507.1 887649.3 618686.7 1151220.2 1128609.2 749934.8 1062555 65531479 940478.5 514958.4 561106.8 766419.7 462005.3 685044.9 1644796.6 976478.8 2320114.7 1114482 567391 1303132 648869.5 4856647.1 4272782.9 5872683.9 4540321.6 4169028.8 0 11159657.3 0 0 606359.8 2981249.3 3999594.3 0 2246149.3 7997652.6 2028527.6 1124187.9 0 0 1676942.8 0 4135379.1 1266804.1 532141.6 2417598.2 0 0 1252223.4 509356.6 0 311326.3 902911.9 2566290 0 0 0 1427111.8 0 1762990.3 0 0 0 3305103.7 1437991.7 1143822.5 1389145.4 7127814 2495713.2 0 8703262.2 2753980.4 842637.5 126987.3 0 1022556.3 7427644.2 0 1170734.3 0 0 0 2296649.6 2095134.5 3014639.4 577474.1 0 0 0 1094257 671988.4 0 0 416917.5 2968181.4 4340053.4 0 542890.6 8453754.8 2586267.1 4218921.9 80671.6 798436.6 0 0 1559226.5 0 518415.4 502585.4 1678275.7 0 733617.6 0 0 0 0 896942.4 3016727.8 41051759.4 297.1525_160.1 C09281;C10259;C15453 Ostruthin;Glepidotin C;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid M-H;M-H;M-H Multiple NA;NA;NA 297.1525 160.1 2;2;2 297.1706_53.1 0 122074.7 0 0 186273.8 318531.8 269555.5 354513.4 471735 0 607433.8 361258.8 410161.4 378352 543385.3 446278.2 454094.3 314969.3 0 397408.8 437796.6 568629.3 234776.4 1428118.6 194677.4 621763.6 181305.1 417994.1 464534.8 369258.8 287797.3 496214.2 339777.3 735547.2 487906 503029.3 268273.9 386260.7 434737.2 344678.4 430345.2 307503.3 475899.5 344085.6 75034.5 440550.2 419284.8 394476.9 180335.8 104346.9 0 243482.3 1611942 0 364194.8 482232.2 0 0 243053.1 268711 588676.3 571355.5 416956 325483.1 234556.9 0 250856.2 351150 497518.7 434382.6 488983.9 464849.3 404203.1 381840.3 266858.8 449538.9 311775.8 494311.2 289745.7 275683.1 245225.4 313873.9 327964.6 314443.1 392412.4 375907.8 325207.2 0 511459.4 439863.8 460328.4 324672.2 328058.9 524564.5 332997.7 0 480083.4 306439.6 0 231103.8 380720.3 0 0 378357.5 0 569424.5 494581.7 0 0 298845.8 206162 0 570635.6 378043.4 586095.4 428688.8 406217.2 554030.6 527128.3 472092.9 295704.8 767245.7 0 554916.4 403899.9 84964 435319.9 188326.7 367445.4 673599 0 0 376695.2 0 229898.5 0 0 298528 156447.9 0 260050.9 761344 579282.6 628902.7 296447.4 481515.6 240974.1 337480.3 183254.2 265877 275421.2 208324.5 730500 720979.4 245910.3 373780.1 290271.2 275898.5 320747.2 204471.8 279675 261075.5 248069.7 401630.5 267016.5 823403.2 0 602991.4 398633.1 357431 451364.2 0 1366899 233455.3 440425.9 281433.1 328999.6 0 292357.3 366368.3 509004.5 606470.3 342461.3 243660.4 560237.5 363882.8 431240 378901.7 264723.9 352765.8 578266.1 360062.8 721131.1 513215.8 283486.7 260649.4 199352.8 301536.6 207884.4 0 312133.2 0 0 704574.5 246150 371678.1 165143.5 0 321278.3 709897.6 485539.4 0 605889.8 432441.4 692121.1 450362 0 432576.7 305186.4 534683.6 390531.7 339536.3 0 79213.8 841373.1 172643.9 394610.1 220447.6 260226.1 248755.9 267166.4 784885.1 283099.3 0 83485.6 365660.8 360082.9 517052.6 362775.9 0 295001 608417.7 0 0 0 177071.9 495271.2 297.1706_53.1 - - - - - 297.1706 53.1 4 297.1707_171.1 0 469442.3 0 0 346158.2 261314.9 308699.4 263043.6 145808.4 327103.3 645765.8 366487.4 411456.4 330851.2 391298 325908 277977 329051.5 0 284960.8 531995.3 240094.9 287341.5 384941.6 376059.8 452975.4 294262.7 1672028.3 240754.9 856283.7 382014.9 647957.3 376418 345276.5 273318.9 174676.2 309749.7 373553.9 344706.9 332658.9 379221.5 362476.4 204626.2 398693.8 0 191061.5 365715 333362.5 357695.2 236158.8 272243.5 366781 373089.1 0 93339.2 516590.6 0 0 206931.1 436108.3 313707.6 318696.2 553810.5 287582.8 298656.1 0 349587.9 364333 284935.6 346548.4 421548.7 419637.6 368485.9 173525.3 606979.7 512093.4 195104.8 347878.8 401118.8 338662.8 350751.1 270739.3 293730 523629.8 255985.9 382099.9 232919.5 322893.3 341332.2 479400 335303.1 85355.7 401242.9 371253.6 454467.4 0 1590648.9 497510.3 0 115691.7 291947.9 0 0 349081.4 0 553463.7 446494.1 0 0 447115 312353.6 0 0 0 557082.3 296319.3 108609.2 0 88009.3 0 304839.7 473837 0 655914.1 492285.8 433242.3 477607.5 167719.9 402125.2 334398.4 214332.6 0 173032.3 0 520571.2 0 0 296005.2 641340.3 0 470747.9 327506 322133.6 503271 466527.1 556271.5 952926.8 180796.1 0 702671 512933.9 108894.5 220725.4 539436.4 0 430668.4 697822.6 30868.5 312382.3 141398.1 459274.8 433617.8 365151 361580.2 0 162708.9 0 228165.4 488189.2 543285.3 281792.9 0 541314.3 513055.3 839060.5 378952.2 430013 0 40232.7 400341.1 307 600759 454886.3 160264.6 481636.5 621106.6 277609.3 365963.3 163004.1 282122.6 665728.3 446035.8 269898.7 118600.6 403573.4 514235 806431.7 448188.1 192395.5 0 390600.8 0 0 327337.7 232428.3 238585.3 487407.3 0 244402 486262.2 233882.4 0 374181.6 256201.7 377153.4 586630.8 0 310561.7 198831.1 106517.1 340051.8 333328.8 0 435195.3 479497.7 0 415815.4 441003.8 299485 216007.6 421872.9 1540024.3 295387.8 0 268658.7 205489.7 388468 392277.6 0 0 353967.5 430752 0 0 0 470485.8 433531.8 297.1707_171.1 - - - - - 297.1707 171.1 4 297.207_214.5 7031571.9 4506156.3 5105509.5 5071315.7 5990212.1 6381198 3282807 3811889.1 4881141.6 14436570.8 7418006.4 3880166.7 4910863.8 2888025.3 5691885.6 6130072.5 6622067.7 9200912.8 5634798.1 13740159.5 18119185.7 5686001.7 3204858.8 5703204.7 6054999 5870846.2 5669544.4 3974656 6001148.7 8811371.2 9061784.5 5892899 15403665.5 6439750.3 4733565.3 8080583.4 11372653.3 5213185.8 2382893.3 8264896.7 645213.3 5826949.7 13257062.6 7530875.1 6957961.2 3538191.3 8917401 3824679 4683222.8 4682404 4579149.1 6147819.5 8572065.4 6309367.7 6159660 4143790.5 11073677.8 9577165.1 4439504.6 5939658.8 6942227.2 10314037.8 3744145.5 4382323.6 5547759.1 12647381.9 2826402.9 3732963.6 8983155.6 10578954.2 8555603.2 12712058.1 3830920 9397678.2 7675110.8 6253610.9 1644376.1 3408491.5 8950388.5 11630856.1 4438127.9 7348308.7 7388505.4 5143547.1 3806407 1605051.1 5355355.1 1591519.8 5746290.6 5261247.3 2590551 4736182.1 5595875.9 4079945.9 7898015.3 6511267.8 18931593.6 5175653.2 5166390 4342457.4 4458252.5 5215399.4 5343865.9 3147168.8 15842912 5374933.1 9300638.8 7195953 13682251.3 10554097.5 3624996.1 3971634.5 7866718.6 4535790.2 16456536.6 2813684.5 10834815.3 4858563.2 8164672.3 6620190.5 1571051.5 8560382.2 9796368.3 5244395.5 9143242.7 11153239.5 4673161.4 6023857.9 6126802 5242327.2 2558051.9 11130950.8 8655474.5 6622898 4856858.6 3818757.3 5366459.6 2512297.6 6543963.3 9510664.6 4835295.3 6588167.4 1749615.4 1720561.5 8133859.5 7992632.5 6112822.2 5888447.6 4386319.1 4283081.3 5157615.6 4831347.2 4127329.9 3017839 12705744 3208358 6500287.8 5268959.9 5200739.9 10053610.4 4204832.7 6820856.3 5848087.4 12756538.9 6251000.7 7294705.8 10904624.6 12804395 5144473.1 5707028.4 6713735.1 3452277 2853777 5775943.6 5327655.2 2537517.2 14798895.5 4179390.6 10135816 5673485.5 6828763.5 2359885.6 5995149.2 8413431.6 11767698.5 5902997.7 4562434 4374738.7 2805654.1 8647998.3 1052184 4158921.4 11020206.3 14041843.5 9970214.6 3088419.7 7778597 5005900.5 4233026.5 3883463.4 5220066.3 4855776.4 7542672.7 9704219.6 3964687 3935936.9 8728417.6 5590821.6 3753982.2 6943847.8 7103939.1 8313636.2 9126038.1 4898319.6 8282599.2 3678004.7 19688188.4 4042785.5 4610353.5 7400655.5 12385720.3 7577337.6 4923383.7 4647235.1 10171723.3 7609757.4 3866443.5 3783978.2 8701549.2 2983992.1 8269739.8 6062200.9 5271868.2 7695908.4 5272128 6407466.6 601615.8 7760381.4 8245515.3 10715341.6 1197984.5 14208477.7 3978530.9 5238222.6 5068984.4 3885078.7 4880405.7 297.207_214.5 C17158 Plakortic acid M-H Unique NA 297.207 214.5 2 297.2071_94 286473 341281 472035.1 455470.5 235590.3 719461.3 266126.9 210088.6 304444.4 510650.6 238325.5 224777.3 291481.3 116006.9 186210.3 228812.8 268054.9 197005.7 303439 340313.8 226275.4 299473 213878.9 173854.4 270407.4 574787.1 635102.4 290662.1 309289.7 191007.7 241807.9 255260.5 348456.3 285578.3 221120.6 335816.1 272411.3 208670.9 342784.1 160988.3 245465.6 243417.5 211863 254024.2 457248.4 587700.3 207484.5 370303.7 563185.8 530032.7 237818.7 182216 711403.5 160637.3 333292.6 174644.6 174972 217922.7 240300.8 380548 188879.1 355467.2 178766.6 303145.1 180918.7 315964.7 538003.2 201704.3 359464.6 329330.5 352943.7 300088.7 469625 290623.4 286293.2 469269.9 175253.2 626671.4 292976 326204.1 405016 353044.6 274888.3 150538.1 449726 395702.8 513160.8 153541.2 352148 273760.5 161491 217386.4 238506.5 181063.6 164470.8 289614.8 425400.3 500946.2 537447.6 148486.3 151747.7 563372.7 561470.4 419236.8 220179 156207.2 298341.1 298549.6 327270.2 445551.1 211140.7 346235.9 219685.1 152714.1 343794.8 175337.5 440810 231167.6 170195.1 446478.3 303427.7 344548.5 271680.6 387807.4 212186.6 347377.1 285945.3 262737.9 281447.1 217176.7 138096.2 469997 356318.4 258399.9 158907.8 272646.9 224691.2 245936.1 450012.9 313941.9 283359.3 198850.1 314412.9 227566.6 345013.5 444850.7 622653.5 766500.2 278809.4 297837.2 472346.3 215314.5 248583.9 204901.6 758688.3 202304.4 307432.2 190435.9 229913.2 301321 218035.1 301604.7 286281.1 319196.9 329163.4 322053.4 353266.5 296792.3 678716.6 365730.5 217771 181918.3 229487.9 373766.9 232910.6 233241.8 262590.5 162759.8 195276.5 258432.1 780857.1 188767.4 251267.2 299066 361424.6 272495 216848.3 252804.8 189013.8 327890 372292.2 361291 351885.9 341686.2 357670.4 179823 590856.7 384073.4 278548.5 115494.7 355789.4 487219.3 236570.1 695936.2 413545.2 210516.7 285701 281183.6 255447.8 309265.1 350206.9 419828.6 492966.9 221925.1 178608.3 273222.5 400454.9 223604.7 265174.4 484661.5 283501 282982.8 442231.6 456354.2 704158.2 365123.5 118861.8 286549 154367.8 291895.8 163440.6 195570.6 284966.9 148176.5 295397.5 177719.4 294816.6 280233.9 542676.4 339745 212026.6 417636.9 186920.5 307503.4 345710.8 272396.3 168381.8 297.2071_94 - - - - - 297.2071 94 4 297.2347_178.4 0 7690740.7 6836409.9 6884175.6 0 376429.8 0 0 423188.9 506836.1 2489838.8 0 0 0 0 0 0 408226.9 993333.3 0 541811.4 391323.2 0 1415754.9 0 7509628.4 7197637.6 744517.9 0 2286224.9 0 0 2132092.7 346111.9 0 1735690.9 1240580.5 0 0 0 0 488631.6 421690.8 0 0 0 0 0 6735154.5 6651476.4 9063251.4 7566631.8 6621672.7 6509988.3 0 111411.7 0 0 0 0 0 1581069.9 0 0 0 0 0 0 0 0 1579433 81563.6 38179.3 0 6428574 6583160.8 0 0 0 81065.5 603777.4 69043.1 0 0 0 0 98674.7 0 0 0 0 673912.2 0 0 0 0 115063.9 6047619.2 5931294.3 7591762.3 7167137.4 5893807.9 5954419.3 0 0 0 0 0 0 137048.4 0 0 0 0 1218301.6 0 597070.2 1066429.2 0 0 0 957494.4 0 6205012.2 0 0 0 0 516317.9 0 0 332324 0 0 0 162093.7 0 0 0 0 0 0 0 0 101501.4 135022.4 7199166.1 7360041.7 7452981 7515936.5 6502211.3 5626587.1 534644 532996.3 0 0 0 0 0 481571.1 492493.8 552662.8 792407.5 474553.2 647180.6 0 0 0 804619 0 0 0 0 6134774 5767046.5 850057.6 1033525.3 0 0 0 0 0 0 0 0 481822.2 0 0 0 0 0 693604.6 0 0 0 0 8155267.1 8069742.5 7381470.4 6525769.8 5267953.6 5306138.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5155242.6 5118014.9 0 0 265574.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5655423.1 5170463.6 6977848.1 0 297.2347_178.4 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 297.2347 178.4 2;2;2;2;2;2;2 297.2434_201.8 37040342.3 39577475.7 91291807 92016518.2 32099124.6 35681190.4 23207835.5 23772995.5 47949346 69888769 53873716.8 24017780.8 22038742 17990397.2 28835788.2 27915076.2 26213822.6 47499159.9 52898396.9 66828230 75028343.1 39873943.2 22330632.8 26621901.1 37995135.9 126580637.2 122548279.8 45567580.4 52147357.7 46726922.6 33382034.9 31514036.4 47989081.9 31833557.3 22537345.6 36514427.7 36644244.2 30893541.9 21557485.5 36007230.7 16813199 25570641.3 54052771.5 35464646.8 37356662.6 29035468.9 31680030.9 21789466.2 84413676.3 93859865.3 51982439.6 53407677.9 110386555.6 106845066.6 46171575.9 24230799.1 51604064.3 58895853.1 29949820.5 45452289 37446682.2 58881423.2 20693125.7 47346104.7 40751040.4 44961718 19450357.4 25716988 49691567.8 48589378.6 66153462.6 53609524.4 36882441.9 38258390.2 104195908.1 102694077.4 22132511.1 27396165.3 37768976.6 53362596.8 39116088.7 40793886.3 42883095.6 24474849.7 24345415.6 18242322.7 31076256.9 8006012.3 36896941.9 32827907 17459388.9 13900908.4 30332664.1 22268953.7 30556570.6 26500633 58748171.1 91230745.3 89879969.1 26078823.9 35266359.4 89406782.9 77735141.9 21605984 56124570.8 25252677.7 50311493.8 36330603.1 63128495 43880935.7 29510694.5 40633656.4 42206929.2 27934330.1 70927522.9 24911422.8 67472637.6 30342500.5 37306829.2 42224840.7 16081970 45598125.7 44581761.7 122402995 35342913.8 41385006.8 31488727.7 33483425.6 31077870.2 28755372.5 22313343.3 82445868.2 41452556 50800933.8 31567344.5 42585065.6 33025043.6 14142093.6 20988977.7 45311746.9 28589912.6 40234048.9 23710448.9 18156919.1 39935736.5 33998674.2 105433287.3 118405633.6 57510311.4 36523985.7 89654596.6 82834194.9 19766685.4 19942643.1 36311612 22157140.6 33417317.6 14162265.4 29725727.5 58536747.2 34215926.7 30272886.5 33079701.4 53323850.6 36852171.7 43262334.3 45477583.4 50181104.3 72622206.9 29545124.1 35429214 25936395.7 16639201.6 94948172 90573121.6 21448229.9 54415597.4 27700808.1 50182121.4 34900371.5 89969375 21491352.8 31366420.6 42578302.1 28533533.8 37003582.6 31860120.7 26484073.4 18241600.3 53570393.1 18427544.3 37893622.8 45923920.4 71437518.2 61568921.6 25532891 125039135.4 84505428.6 30166762.1 30047615.6 93342924.8 91132967.3 42521627.5 47071663.1 23689001.1 30150979.4 23501176.5 24681443.9 18202031.3 38581271.6 40101586.2 61006321.3 44861123 16256914.8 25249518.9 9685769.6 92373837.9 24392412.7 30088379.3 31925701.2 49597256.6 35516578.5 103064383.7 85695078.9 49932541.9 46948228.8 38514316.5 9784701.1 40651034.8 36580512.3 36885472.5 68740289.8 32728039.6 36680175.8 21524352.8 32289925.2 16983455.4 42803164.7 57012675.8 44401769.7 5606279 70698249.9 44490410.6 92996199.3 91232240.1 44246209.5 42206380.3 297.2434_201.8 C00869;C08365;C13791;C19418;C19616 2-Oxooctadecanoic acid;2-Oxostearate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate;cis-910-Epoxystearic acid;18-Hydroxyoleate M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 297.2434 201.8 2;2;2;2;2 297.2799_292.5 2928656.8 1765977.9 2292129.6 2083000.2 2418355.1 3559828.6 1727112.5 2290560.3 4227529.2 5505300.6 4693429.7 2149480.8 2248561.1 1482176.3 3574809.9 1699076.8 1385196.6 2598649.8 3791907.9 2787040.6 3012663.5 2542529.3 1594693.6 1988734.9 3330467.7 2121645 1939635.5 3276489 2770289 3485079.8 1317206.8 1979214.2 2781714.8 1694949 1537831.2 2407367 2714617.3 3202308.3 2253992.3 2949526.5 1555932.3 2295945.7 5389127.6 2309754.7 3435962.7 3017211.8 1728845.8 2527997.6 1854916.1 1861669.7 1571875.6 1357098.1 2231347.7 2505340 3627154.1 2863518.1 2552230.5 2480825.1 3295322.2 2265723.5 2870149.6 3928573.9 2583077.2 3681656.8 2376416 3942481.9 1231255.4 2106131.2 3916636.6 2213510.3 3816360.3 2649312.2 2118552.9 2432911.9 2172272.8 2003855.3 1032177.6 2426218.4 3161117.2 2957055 2260803.2 1780140.9 4283756.1 1697451.1 2285779.1 1115569.1 2679711.9 2113915.3 2802351.9 1951555.5 1610173.5 2444202.3 1716104.1 1896218.1 2439553.3 2671406 6163320.9 2391042.3 2347593.1 1526246.2 1481383.1 1697418.9 827454.2 2518953.5 2425850.6 1508628.4 4053289.7 2036934.8 3294567.4 2968921 3319377.7 3532389.4 4396688.2 1341678.7 3166881.7 1756705.3 4312693.6 1993698.3 2831736.2 2871747.3 1413408.7 2514285.6 3555291 2215670.4 2240645.4 3360572.5 1575554 2734820.3 3077542.1 1895183.1 2119998.6 2464874.9 3453700.3 3864539.4 2722389.5 2952832 3319742.4 949728.1 3585408.4 4023280.7 2841488.1 3495194 1448022.7 1295533 3925634.4 3203779.1 2730950.2 2874190.3 1322420.1 1570440.4 2618882.9 3035503.3 2466873.2 1696769.4 4278124.7 3347668.2 5151120.7 2627356.9 2209755.9 3266409.7 2865482.4 2359775.8 1749190.4 2964057.5 3294678.2 5095927.5 2776559.2 3903380 2668001.4 4013678 1916849.8 944419.8 2080838.1 2187150.1 1741230.7 708589.3 2512952.8 2094715.3 3304687.8 3003869.9 2578585.3 2109826.1 2481879.8 1557938.8 1983261.5 2881503.5 3245826.7 850619.5 1367209.3 3142141.1 1414831.2 2748809.5 2952927.9 2161494 3429601.8 2055853.2 2861113.6 2066098.4 1335028.3 1348610.5 2071573.7 1682471.8 2737193.9 4578142.4 3189677.8 2530457 2960660.1 1897879.8 2524426.1 2181368.2 1957268 2552062.2 4427322.4 3195808 2956173.4 1622981.1 3720674 1601070.3 1929419.2 2801364.1 3288595 2740475.5 1805175.3 2480534.1 3283066.5 3239997.7 2994477.1 2467323.4 3083996.2 1630538.7 1591185.8 2250784.4 2145651.3 4753297.6 1280395.3 2273678 2049500.4 4043089.7 2667908.9 2962029.9 1223278.8 4554494.2 2247210.1 2077893 1633388.2 1095129.3 1896432.3 297.2799_292.5 C16535;C16794 Nonadecanoic acid;Nonadecylic acid;Tuberculostearic acid M-H;M-H Multiple InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N;InChIKey=BEOUGZFCUMNGOU-UHFFFAOYSA-N 297.2799 292.5 3;3 297.3373_206.6 0 0 760224 754623.2 0 0 0 0 189187.6 0 0 0 0 0 0 0 0 203916.3 0 0 209026.9 0 0 0 0 670679.5 710333.8 0 0 535582.5 0 0 0 0 0 0 0 0 0 0 0 0 27344.9 0 0 0 0 0 551800.4 529459.5 0 0 811917 660154.8 0 0 19463.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473575.7 0 0 531203.4 604106.9 0 0 0 202697.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74019.4 494887.6 533984.5 0 0 649773.9 0 0 209580.9 0 0 0 355676.3 189526.4 0 0 0 0 0 0 313306.8 0 0 0 0 0 0 623785.3 0 0 124182.4 0 0 0 0 378594.2 0 94826.3 0 0 0 0 0 0 0 0 0 0 0 0 789272.1 706249.6 469273.2 0 424978.7 420678.8 0 0 0 0 0 0 0 139438.5 0 0 0 315840.9 0 0 0 0 0 0 0 0 1373432.2 469309.4 350041.1 0 0 0 0 0 0 0 0 213389.4 0 0 0 0 0 0 0 0 0 0 0 0 553119 579474.1 355566.2 0 628639.3 505564.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439932.3 561281.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13347.1 0 526983.6 505985.1 0 0 297.3373_206.6 C13815 Tetrapentylammonium M-H Unique NA 297.3373 206.6 3 297.8937_24 6416395.8 2642699.1 2505245.7 4619768.6 5099254.8 4364155.2 4996185.1 4082502 5139305.1 4161677 5290702.8 5196208.4 4843089.4 3923351.8 4749654.2 5712373.1 4518730 4076003.1 4711612.3 4854477 5735910.5 4887738.2 5240354.7 4994098.2 5221828.7 3612389.6 4312748.9 3927832.5 4947554.5 4805707.9 4212336.2 3960666.5 6797017.1 4705450.6 4525231.9 4609425.9 5581386.3 5098687.4 4455209.6 5249770.7 4959929 5202933.2 5041513.1 5183527.8 4795371.8 4372011.3 4587709.2 4599455 4301095.4 4678421.3 3813034.3 3228002.3 3005066.3 2893089.6 4684535.5 4965620.7 4353625.7 5406895.7 5129381.6 4418440.3 4873455.3 5217660.7 4592976.3 4365556.2 4246299.6 6136267.5 4736744.2 4837070.9 5806301.5 4924805.3 4155549.8 5236272.8 5204109.4 4339905.5 3145899.3 2728072.6 4515468.1 5262643 4578503.6 5371290.6 5052056.6 6456246.3 5185543.6 4615582.2 5450303.1 4728357.3 5176240.1 4998622.7 5292289.1 4512208.1 5009514.9 4179265.8 3848461.5 5058545.3 4918021.4 5068929.5 4937950.7 5207667.5 4299113.7 4529605.2 3176528.5 3463493.7 4384097.5 5351052 5065622.5 4840983 4501371.8 4547765.5 5516818.3 4379293 4122373.6 4162083.9 4917711.3 4874549.8 4680595 5621698.2 4940220.6 5175448.9 4517238.3 5375629.7 4534368 5358500.8 4832897.1 5030387.4 4838226.1 5002760.2 4977775.4 4532700.1 4972700.5 4491584.6 5339891 5054396.5 5566871.4 4750792.9 5896408.9 4431870.7 4749719.8 1380427.6 4748776 4223707.1 4699762.9 5268943.6 4481721.6 5462557.6 4551818.5 5770743.1 4006123.2 4662020.8 3956962.4 3181203.2 3542202.7 2731824.1 5040518.8 4597410.6 4824477.4 4823848 5867537.2 4886817.9 4138010 5260190.4 5107883.5 4744311.6 5204222.7 5506538.3 5549317.8 4152007.2 4509694.6 5165111.6 5383827.3 5468771.5 4641339.6 5262941.1 5145273.5 3377192.2 3382709.6 5050495.4 5311201.4 5215978.1 3910501.7 4351788.8 5180131.2 5190373.4 5434297.7 5792600.3 4536474 4676770.2 4975944.9 4931952 4029289.6 6152078.2 4582058.3 4811465.9 4123672.2 4281925.7 5607212.6 5065228.6 4816010.1 4860506.5 2861187.8 3060536.5 4412078.7 3332740.4 4961274.1 4758481.4 4179659.8 4476040.6 4344388.5 5515075.9 5122114.3 5378796.8 5794687.3 5144534.4 5282598 5731115.5 5743068.4 5933243.3 5302636.8 5158550.3 4656587.7 5211544.9 5134945.5 5706546.7 3389208.1 3921342.6 5558437.5 4765713.8 5801988.3 4413101.5 4401945 5546619.6 4548686.6 4706202.1 4628645.4 4826081.3 0 5575824.6 4005789.5 3767530.4 4747374.8 3998190.9 4712805.1 5463526.8 4271538.7 3877051.9 3778187.7 3431610.3 5911269 297.8937_24 - - - - - 297.8937 24 4 297.9222_19.5 2154218.1 1006694.5 1824210.3 3021224.2 2614449 3054743.4 1653290.5 2558671 0 4220648.3 3519175.9 5248521.8 5092129.4 4097076.6 3202325.7 5820931.1 4474172.6 4217780.7 2190916.2 4878842.2 4397791.1 4891427.9 3177539.8 5075964.7 3353723.7 3581999.8 3506950.9 1794719.9 4367514.1 4884699.6 4249705.2 4339638 5507213.7 4598242.8 1941644.6 4485227.8 5695436.2 4673148.8 4417927.9 0 5060481.8 5359645.2 3445602.2 4698814.3 2389990.9 4433392.8 4089345.4 3333948.7 2872343.2 3166190.2 0 0 0 0 3790965 4501199.5 4510130.9 4584735.2 4794336.7 4217211.5 4483848.8 3286766.8 2858611.4 4516202.3 3818539.3 4574413.8 4527542 4512051 5558097.5 4343993.4 3820902.6 4415657.5 5662777.7 4239455.1 0 0 0 2263702.1 4413682.8 4054442.3 3153680.8 4784802.8 4816148.6 0 4636156.1 2766908.9 2425748.5 4857216.5 4307169.3 4020226.1 3249091.6 2489195.1 3672990.6 3158173.1 3157825.9 2730577.2 4959478 2832369.9 2447142 0 1501068.6 2702237.2 3095866.9 4765984.8 3376764.3 4596947.1 4506459.8 4468569.1 5378407.3 4445045.1 2998948.2 2995499.2 3536323.8 2632319.4 4769082.9 4326216.4 4708924.5 4768547.4 3235520.7 1996822.3 4258630.6 5156070.7 4547168.3 3501802.9 4729573.6 5092344.8 3497815 4420275.8 4758660.9 3286037.5 4967300.2 4928340.2 3638591.4 4822631.6 5544957.5 4771568.1 4652377.1 558009.2 4826941.8 3182390.9 4982405.3 2043927 2293823.1 5173858.6 1801313.1 2305221.8 3053325.5 3609306.7 385492 2482602.5 2224599.7 2534203.6 3766029.4 3711760.3 2755894.6 4001707.9 4088673.4 2189810.3 3623632.1 4033145.4 3943765.4 2538193 5593981.3 5346805.1 6044613.2 2132435.8 5083845.1 4135146.4 2427493.2 2926369.5 838272.5 881476.8 2281038.2 4054507.5 3546108.9 3634882.2 5759685.5 4027271.1 3361499.8 3853998.4 4836078.3 3362193.5 3829512.6 6268862 4941266.3 5066109.3 5675592.6 0 2176903 0 5005292.3 5358313.7 3597430.6 3758604.9 6052959.7 3135687 3513920.7 2596339.7 2041956.3 833431.2 2519776.9 2367633.7 5077591.4 4853822 4156703.5 4744396.6 4911680.7 4401214.3 4614510.3 5304562.7 4691329.6 4272110.2 0 4443923.4 4518426 4923366.4 2800319.2 4612673.3 4985609 4763134.2 4100964.5 4647731.4 2525085.7 2337403.7 2825577.5 2981028.2 4624872.7 4571620.3 2679260.1 5148925.5 4909214 3503950.3 3276769.7 5186872.5 0 5977437.8 2596708.4 2524383.1 4227088.1 2777249.6 3262953.7 4783155.4 2880240.9 2243737.4 2632698.3 1801097.5 4878579.7 297.9222_19.5 C11063;C19048 Chlornitrofen;MC-338;246-Trichlorophenyl 4-nitrophenyl ether;Quinonamid M-H2O-H;M-H2O-H Multiple NA;NA 297.9222 19.5 4;4 298.0658_24.9 3161555.8 1547857.6 1395904.9 1205234.6 2079359.8 2979866.4 7256698.6 6310753.9 3928092.9 1697255.8 7176468.2 1318349.4 2694521.1 3520485.6 2906240.4 6319590.3 1627261.7 3067998.1 3385446.5 3771228.6 910161.6 3805210.8 2150291.5 4723716.5 2823810.7 865079.1 977958.1 1671508 1343386.7 1591634 3470269.9 1532985.8 2246222.2 1871147.3 3957740.6 3295184.7 4007865 3557322.6 6169563.3 2014704.1 1390258.3 4965875.5 1303720.6 2330397.6 2189815.2 1208086.2 2192001.2 2846432.8 849071 931266.4 2253043.8 4727562.2 1712565.6 1798748.8 2591282.4 2389660 1494479.7 1447230.7 2289939.3 1507561 2077580.6 1684471.5 5403140.4 3999918.5 3229804 2144141.8 2826807.1 3281590.5 2995925.8 3117602.6 1898793.2 3108090.1 1668437.4 1968307.7 1002284 1612078.4 4026255.4 4543246.1 1999589.7 3104275.9 3457173 2421843.6 3005986.3 1828141 1782438.9 1954131.5 2045901.1 1472091.1 2378595.8 1901798 4617468.6 1835443 5236416.2 10141262.9 1962341.3 2172358.6 2423443.2 1368556.3 1499496.1 2833057 2350129.4 1112286.8 3104798.1 608682.4 2358592.5 2085750.3 2666128.9 2668436.3 2119923.5 1743499.9 1591226 2916401.9 6529018.8 4157315.5 4483450.8 2513524.2 2214009.5 5921962.4 4193292.6 2755994.7 2018906.5 4118136.8 2372371.1 1464814.6 2430946.4 3206761.6 1578719.6 2092563.3 2117042.6 1554080.2 2450996.8 5159743.4 1880310.3 1813277.8 2906363.6 857911.5 7682616.8 895234.3 1139745.9 4169414.5 2691058.2 1828514 3497790.4 3240503.3 5185863.6 3350890.4 912287.1 1721356.3 1690133.4 2007243.4 3250277.3 1410504.5 3123481 2157770 1205043.1 7477587.8 2155968.2 1868887.3 2117388.9 1739577.9 4701682.9 2229306.6 1761656.1 2407530.7 5038875.7 0 2085636.3 3302851.3 2052969 1456826.3 2965460.5 6850419 1594705 1555603.5 3443491.2 3539378 1809952.1 2281043.3 6933747.3 1567462.4 4626180.2 2521589.3 1329905.3 2230405.7 1773991.4 1928471.6 8116491.2 2337801.1 2518602.3 2044810.4 2627854.8 1608552.2 3891197.9 1713054.8 1620075.4 1599201.8 1447928.6 1462606.8 2431817.8 2665070.7 1022747.2 945242 1856853.3 9984306.3 3142398.2 3092228 2669596.5 2510362.8 2650400 2172375.2 3614401.7 3804320.5 1814289.1 2536759.1 1817620.2 1819862.3 3729821.5 7533102.7 2028429.7 2179801.4 1643408.4 1582406.1 1043368.9 1653679.1 2833231.4 3247659.7 1725751.2 1890034.2 1555711.9 2401380.7 5566802.1 2617340.1 2688184 1987476.7 3232809.9 3076275 2240942.1 3278797.9 1890911 1792485.8 2827454.8 1508608.1 4145298 4213777.3 1253773.8 3110084.4 1924790.4 298.0658_24.9 C05856;C08496 Thiamine aldehyde;Thiamin aldehyde;Lycomarasmine B;Lycomarasmine M+Cl;M+Na-2H Multiple NA;NA 298.0658 24.9 4;4 298.0778_59 1732769.6 748197.3 1822118.3 1857529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1922525 1835867.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985167.3 1957101.6 0 0 1576818.4 1532121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1589236.3 1569938.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503815.8 1610687.8 0 0 1282952.3 1194226.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1214965.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1570131.6 1601900.9 0 0 0 0 0 0 0 0 0 0 0 344659.6 0 0 0 0 0 17809080.4 0 0 0 0 0 0 0 0 0 0 0 169790.9 0 0 0 9514095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656364.7 1591204.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2601588.8 0 0 0 1684909.1 1592798.1 0 0 0 0 0 0 0 0 2622618.3 0 0 0 0 0 0 0 0 0 0 1621903 1525314.9 0 1400699.4 298.0778_59 C12961 Dexamethazone metasulfobenzoate sodium;Dexamethasone metasulfobenzoate sodium M-2H Unique NA 298.0778 59 4 298.1143_23.6 0 0 6459119.1 1269284.5 402085 10620736.8 2413316.8 3771929.5 6486975.1 0 6453245.2 2878003.5 0 1455003.6 5226592 1855306.7 2077464.3 3862301.9 4078483.4 4529823.8 4979477.1 2376532.8 3548927.9 3739586.3 0 0 2200392.2 3419784.8 6330610.2 5458876.7 4820067.5 2565865 4307038.3 1798510.8 1618699.4 3328517.8 0 11832715.2 7563582.5 0 0 0 5289260.1 0 0 4735787.9 0 0 0 0 0 0 1636899 1289160.7 3496663.4 0 3242765.3 1962974.8 4279862.2 4161418 5319215.4 4379278.1 5453547.2 13077163.9 3012082.6 3647666.4 3019368.4 3045710.6 5014154.2 6056980.8 2352227.1 0 5504542.9 2687792.1 1129156.6 851320.2 8294327.4 3827112.6 5761584.2 2654022.2 0 4433415.6 2138494.8 5926643.8 4033716.2 2786196.3 4918180.9 4080532 6634349.8 6131727.2 4713845 0 2783931 3423124.6 5165766.9 6318583.9 3837655.7 10905936.9 1388104.6 222662.3 0 4464299.4 2901412.5 2166075.7 6273332.4 2213166.7 9708308.5 0 4179721.6 2365116.3 4131362.4 7864319.2 3676048.5 4448893.8 2684258.1 5634988.4 0 7818138.3 5550650 4666276.6 3932567.1 9746461.2 2156040.9 1130673.5 0 0 7631418.7 5412180.4 5206580.6 2879856.5 2470328.8 0 0 0 0 1318677 3957126 0 2767767.6 0 4887683.9 2157562.9 3969421.7 0 11209793.9 2637098.4 1588603.7 1813446.2 1075871.9 0 3472588.4 0 4495962 2541392.4 1510941.3 0 0 7609216.6 0 0 1187984.8 0 2858371.6 4165332.7 0 0 9435746.8 0 1834987.1 2723981.4 5480961.5 0 1604487.8 0 0 1502372.5 1820440.1 4099065.1 1388951.7 4283672.5 5151812.7 0 0 3827337.5 4272729 0 10089540.1 0 6159774.7 0 0 8164783.5 0 4142566.6 0 7640816.6 0 0 0 0 2211640.3 0 1817391.5 5060975.8 4016658.4 2074041.3 3577716.1 4417982.3 2264380.6 0 1260557.8 3501961.2 0 2980808.4 4036824.9 2984494.5 3086169.8 4763945.8 4742143.8 3338698.4 11448874.9 3821843.1 1461256.6 170047.1 6705676.8 6732293.4 2812161.2 3550441.4 6377170.2 7860172 3531559.9 0 7736366.3 6500845.7 5571120.6 5648026 0 6387375.3 0 3698036.5 0 5176801.2 0 0 152085.7 0 0 298.1143_23.6 - - - - - 298.1143 23.6 4 298.1561_152.4 0 935802.6 375267.6 0 305129.2 440726.2 0 237406.9 0 265103.8 0 333798.8 747965.7 282587 0 0 317513.5 333838.5 160435.8 190086.6 0 117646.7 256155 59488.1 881979.3 444584.7 905923.8 0 161312.9 325782 170532.3 446541.8 0 337050.3 0 210628.6 465867.6 0 165701.2 0 302868.8 250638 0 234333.7 191853 373773.1 0 111740.3 346749.4 259073 332757.1 52784 0 223663.4 102315 7359.4 0 14892.4 0 0 173547.8 1436042 8166 3360652.1 43066.4 0 0 0 14442.2 6724.3 21739.4 1874329.6 308608.1 0 305821.9 89166.8 263035.6 0 0 30241.2 897708.9 0 444558.1 524279.7 39912.7 0 217109 0 0 25703.8 0 209486.2 0 0 0 459544.6 385556.1 221387.4 261856.9 136957.3 61089.5 49606.4 52973.3 0 0 0 0 0 0 0 0 0 0 74583.2 79773.4 75182.1 98652.7 77254.5 129306 152749.7 0 0 0 0 87441.7 81402.6 93691.7 0 57856.3 83644.4 0 62972 120183.5 0 86229.8 11623449.3 97995.9 53267.3 59123.7 0 144593.5 0 52502 119892.2 170341.4 153459.3 70133.6 85182.6 46806 34053.1 0 202808.8 112290.5 67466.9 197198.5 1567835.2 0 0 0 210108.1 188626.7 0 192641.3 384024.9 13776.7 0 0 0 3127.9 0 67333.2 0 0 0 223889.8 0 0 0 1429556.2 0 0 0 0 0 0 309629.8 0 258520.5 0 0 0 153948.9 192439.3 0 62457.3 97406.9 831434.2 1379771.8 713553.3 113925.5 0 0 0 0 0 0 0 0 0 0 131107.5 0 82561.2 0 0 0 0 170427.7 0 0 0 0 0 0 0 0 799994.3 184085 0 232130.6 0 0 0 38336.6 0 0 0 61835.9 0 0 0 0 1847140.3 58911.4 81689.2 0 1380819 298.1561_152.4 C09281;C10259;C15453 Ostruthin;Glepidotin C;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 298.1561 152.4 2;2;2 298.1844_134.9 333874.9 305302 506639.4 556137.7 496009.2 1278021.6 958039.4 616232.8 1014737.5 1934826.4 1077987.1 991144.5 774459.6 417499.1 827766.7 569724.5 574597.8 655264.2 883001.5 712212.5 1181786.6 2141949.8 862826.2 844304.9 577553.5 368595.2 522070.2 726195.8 1957856.6 1138852.3 746498.7 674521.9 1050139.4 994755.5 1037082.4 882022.8 996087.8 575637.5 315688.1 1251755.8 713030.7 1210354.9 927322.1 770811.4 1997458.9 1595061.9 694991.6 281542.7 430363.5 367662.8 513511.2 447577.5 534613 554723.5 1480853.5 930354.6 746102.2 798010.5 992004.5 373521.5 345043.4 844137.1 776339.4 1431601.8 368411.9 1244445.1 628585.3 730428.3 989836.7 2191840.6 587237.8 1105048.6 1558106.1 1361816.5 598215.1 548969.8 950921.7 1525640.2 495936.7 983766.4 952086.6 839430.3 621126.6 461193.7 1528180 606794.6 1542179.7 423555.7 530738.4 1745555.1 445750.3 943287.7 280651.2 1218809.7 526264.4 557287 860804 449222.2 457626.2 487372.6 400791 240883.3 317304.6 708403.4 1186425.8 976460.8 1459500.1 397507.6 1405758.3 1291425.2 1316877.5 278843.7 1508914.1 491053.2 1155060.3 946011.6 992396.6 805091.6 457243.8 1601719.5 112673.8 1279059.6 711629.1 367541.7 1075346.3 1118823.7 983435.5 494146.1 767404.2 1120387.9 608681 1367512.2 889757.6 415378.2 484671.3 1236843.1 1146724.5 0 1619608.4 1492480.4 918736.6 1281314.8 105403.9 469895 1121454.2 1017346.9 442272 431229.9 288562.8 449292.5 453633.2 393675.9 546607.2 505444.4 2479166 572708.7 645315.8 505421.6 437664.5 576286.2 687728.3 800027.6 499327 1204084.1 1061823.6 2368827 1366334.6 1323174.4 543506.2 679801.3 1004184.9 1035269.8 540387.4 584600.2 385005.9 833642.1 566370 526012.3 1423216 804880.6 604741.2 1376031.2 1275889.1 865290.4 869193.6 793100.9 1564855.2 889081 1260603.5 568522.3 619481.9 775979.8 848865.9 1005513.4 1257980.8 773809.2 589371 617859.1 493106.9 407262.4 299267.9 85816.7 1258504 722573.3 1149070 1462903.2 1088939.1 811540.1 1317000.8 665114.9 953457.7 1005437.3 1713450.6 263546.7 1129428.6 1377432.2 1748339.9 1216477.9 596217.1 1374428.3 1208057.9 1122052.6 399575.4 360483.5 644817.5 489780.9 1287540.7 1044567.5 552295.9 329712.6 1287011.3 464299 857551.5 579042.1 0 1435153.3 1176705.5 952869.3 1068333.9 791870.2 110307.9 673775.9 987540.7 386838.4 451356.3 454759.3 272921.5 298.1844_134.9 - - - - - 298.1844 134.9 4 298.2104_215.1 1156693.1 623126.6 785797.6 1082427.7 935475.4 1065508.4 432845.7 749313.1 769127.5 2731363 1287661.1 536666.4 714033.6 319298.7 843408.5 859048.5 999514.3 1520770.1 824539.9 2265694.3 3063089.9 965896.9 378761.3 776359.4 931442.4 753032.3 804594.4 490104 980532.3 1417002.2 1498664 876763.7 2776379.5 913687 585662.2 1147599.3 1983468.8 699768.2 549723.8 1398178.3 0 715958.2 2226619.6 1094875.7 962540 398280.2 1430511.7 473245.6 668757.6 523728.9 609775.1 830729 987786.8 837607 943860.5 576352.9 1860695.6 1548689.9 992925.4 996880.8 2017822.4 1351673.4 382116.1 630440.3 754393.9 2342633.6 635514.7 736820.7 1764676.3 2046715.3 1287191.2 2187265 519140.3 1417726.5 811902.8 1260816.5 257934.5 493255.3 1288316.1 2000694 561801.4 919560.4 1236880.3 471449.7 475283.4 395103.5 770323.9 0 790651.2 584592.7 305469.1 561818.5 834393 484608.3 1064274.1 1034955.7 3123169.9 660506 670572.7 517161.5 558240.8 627265.4 623208.1 327859.9 2698773 569105.2 1233641.7 1133347.2 2184749.1 1616478.2 435045.7 580384.8 1211329.1 441308.5 3080478.1 962730.7 2028594.5 448180 1330526.9 897973.4 0 1141808.1 1772485.2 621408.4 1250808.1 1609700.9 834310 732031.5 745158.7 587997.2 656334.8 2012320.5 1706759.5 1265124.9 499585.4 371289 584351.4 0 868951.2 1331749.9 431603.6 703051.2 0 0 1381378.2 1074377.2 803478 665581.9 565304.9 646328.9 623348.5 849511 577340.8 377383 2170672 656921.9 953829.5 717192.8 844827.5 1594945.7 565167.3 1443944.4 969262.5 2325744.3 764016 1708029.1 1830147.1 2032074.4 719320.9 806600.8 1069205 525852.4 446603.8 887611.8 609574 313765.2 2488409 601123 1804464.3 779547.9 998291.8 332281.4 875212.1 1292475.1 2089221.7 833031.6 632517.5 597673.4 408450.5 1356649.7 249382.2 528950.7 1925625 2342704.5 1509598.2 425781 807320.8 963814.8 526729.9 263917.4 623541.6 499310.6 1533400.9 1540049.5 565795.7 525898.7 1364518.7 621646.3 530563.7 1139043.6 943597.7 1254185.5 1403872.5 945222.4 1291077.2 508874.2 3524734.6 562247.9 628518.7 1116273 2100695.7 1192308.1 641274.2 574464.8 1699150.5 1057754.3 467725 558053.9 1432365.6 357718.8 1448105.2 846782.3 710972.3 1233409.9 0 1062294.1 0 1021562.5 1319173.5 1741907.7 0 2351416 536402.5 612451.7 880946.9 507892.1 624959.1 298.2104_215.1 C17158 Plakortic acid M_[-0] Unique NA 298.2104 215.1 2 298.2377_171.8 0 359098.4 701172.9 610322.3 126123.6 71129.3 22034 157803.1 23834.4 178937.9 158064.8 70263.8 92429.8 18306.2 158825.3 12944.9 11381.9 178151.1 0 160738.8 182680.6 153438.9 51377.3 96881.9 118717.1 770730.2 596638.4 97126 92847.6 95779.3 12970.9 76331.2 151218.5 72420.9 106583.5 153118.5 160813.5 46428.5 0 95933 0 63504.7 134059.5 151288.4 100368.4 51065.8 37633 151304.6 475655.6 452529.9 629538.2 197245.6 266539 295002.1 128566.3 127872.8 0 89137.6 136411.3 134504 0 147379.4 111614.1 130295.3 0 110920.7 0 0 137378.8 104487.5 148224 122049 1483187 85981 267505.7 264626.2 104523.9 103578.5 120147.4 115978.7 107591.5 0 344970 0 0 349978.6 101915 101272.2 0 103333.8 115955.8 110101.3 0 79973.6 117773.1 96516.4 122919.8 208303.4 221597.3 205479.9 138659.9 611155.7 411290.6 30546.9 0 20062.6 180385.8 0 113075.2 46320.9 72442.7 0 119612.8 0 28840.2 330396.2 47744.8 86691.9 126270.1 52889.2 0 225644.1 190573.7 409226 47292.1 58757.5 92891.6 109742.8 448032.2 17479.4 13973.9 32073.6 164701.5 0 25712.2 504617.9 150041.5 0 46895.8 105801 101361.5 105200.5 252212.4 0 90655.7 37347.6 615248.8 686975.1 462470.5 398284.6 362682.1 318523.5 0 0 112546.4 100387 93314 90392.6 32593.8 0 70038.3 143845.1 76921.9 136292.5 53845.5 0 74614.1 134603.2 0 102727.3 53790.2 0 0 388414.5 297485.1 0 155806 0 116308.9 0 0 3737.5 29287.9 765408.1 52303.5 92636 58768.1 182354.4 0 76543.2 47663.3 54838.4 88594.7 69473.9 0 0 727229.4 369118.4 431690 384520.1 283110.3 329807 0 0 23626.7 62468.7 79154.8 69519.2 95806.5 0 0 70001.4 60918.6 194342.8 69817.1 29069.2 205068.9 763643.3 0 0 0 0 194089.9 184760.3 0 11886.5 0 38417.6 0 0 0 526802.6 0 0 0 0 0 25273.6 0 50073 0 331614.2 369224.1 230430.1 177884.7 351559.1 0 298.2377_171.8 - - - - - 298.2377 171.8 4 298.2467_201.9 6585911.4 9272891.9 19783468.7 16697917.1 8048727.4 6924285.3 4805580.5 6654458.1 9923175.9 14150408.1 10591152.9 4579882.7 6481784.6 4171589.8 5777227.6 6407290.1 5970684.6 9721521.4 9748835 14188242.6 14941402.8 8253035 4481421 5058891.3 7753742.5 22318244.5 24446296.8 8832680.6 10767018 9110884 6587043.4 7036848.7 9496193.4 7140729.1 4911273.5 6657673.5 8377035.5 6525011.5 4159058.1 8946459.3 3564978.2 5653280.9 12912464.8 8034304.6 7735741.8 5930501.8 7571167.7 5804052.1 18053122.6 20117582.9 10234534.9 10153312.1 22203926.4 21757032.5 9399513.3 5280977.5 9622297.9 11090638.6 6358914.6 8642393.9 7127589.5 11712994 4330465.7 9001568.9 7465701.9 8750226.6 3990092.5 4654141 9558977.7 10117285.3 12152806.6 10935904.4 6499262.9 7554402.4 20118393.6 22400818.6 4050622.8 5459255.3 6824376.2 9469928.6 6741793.6 8005609.8 9290360.3 5325472.1 5508241.1 3795213.3 6984799.3 4815334.5 8496675.3 6639845.6 5444585 6242031.8 7180344 5781437 6628494.4 7859687.5 14795797.7 16131055.8 19471216.9 9238467.1 9443000.7 16047111.5 21462101.7 6166473.9 11873974.4 4998093.3 10363956.1 7276170 14861849.4 12337249.3 5839256.2 8952074.1 9082803.4 6781578.1 15327267 4664592.6 13628045.2 5610384.7 8948646.4 8160228.5 3738397.5 9420013 10080889.6 19759878.9 7063054.3 8652213 7092814.9 7553668.5 6566469.4 6025602.7 3832749 18001054 9061355.4 11063020 6365081.5 6212095.5 7212590.5 2336219.2 8234781.1 9825283.9 5764731.1 8093292.6 5634893.4 2940643 8223873.9 7207615.3 22147915.9 17442219.5 10778685.5 10124395.9 20286447.9 15942241.2 3843596 3497567.8 7517782.7 5094398.2 7293447.9 7060450.3 6261255.8 11490960.6 8925549.5 5932427.5 6513314.2 12693616.9 7795180.7 8748948.9 10012980.5 11102156.7 15527987.6 5875370.8 7779946.1 5101931.7 5038920.6 17637554 17012620.1 3722602.2 11684093.6 5179048.7 9539259.2 7427276.3 17330596.4 3622698.6 5500551.2 8882162.9 12707725.7 7932378.9 5830784.1 5416894.2 3063248.7 10419435.8 3168317.3 6776244.6 8768594.9 13163276.8 11500562.9 4213250.2 23381902.8 15754115.8 10080199.4 9807751.8 18044257.6 18517129.2 8469000.6 10287794.4 3448814.8 5424937.4 8699308.6 5884086 2231992.8 7339138 8996399.7 15970071.5 8717908.5 7749098.3 3820725.7 4605183.2 18014859.4 4262132 8665315.6 5847315.1 11169774.7 7698346.7 17452713.1 17656717 10207848.9 9831750.9 7009257.6 4028502.5 7709730.6 6835431.8 7138201.6 12878490.8 6794095.9 7200057.5 2593250.6 6689520.6 4069371.7 8167011.5 10464793.9 11143126.8 2401540.9 13217368.4 9534577.5 18447745.3 17866820.3 10289326.6 7614515.9 298.2467_201.9 C00869;C08365;C13791;C19418;C19616 2-Oxooctadecanoic acid;2-Oxostearate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate;cis-910-Epoxystearic acid;18-Hydroxyoleate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 298.2467 201.9 2;2;2;2;2 298.2833_294.2 697344 0 527501.7 0 335753.8 1441090.1 272275.9 645399.2 2176393.3 1262607.8 905553.7 431238.1 426383.3 227530.3 1667329.4 1446578 335088.5 700477.7 932375.9 724821.8 1068644.6 836546 298431.9 1051810 1516090.2 0 0 554092.6 785399.9 1177424.8 0 429137.8 149270.1 821145.2 504247.1 481248.7 510935 791829.3 266196.8 1606247.8 246936.2 473660.2 2359902.5 345472.2 929238.9 474042.1 989072.1 437693.1 0 516253.1 347518 0 1278556.5 492606.6 591042.7 412272 618155 307646.8 629481.9 0 441017.8 861342.6 510842.5 537779.7 0 305624.8 0 1193775 595718.3 484292.4 413987.5 3042276.5 407816.3 449048.5 0 0 319943.5 541457.3 0 1150492.1 1018861.5 1510988.4 1215101.1 0 0 214701.5 412777.5 657573.9 298175.8 1234951.4 1319018.6 1130153.5 0 2773155 1244285.4 359588.6 456663 0 222629.4 168424.4 0 0 477489.4 270438.3 0 429130.9 1010510.9 0 867926.7 545046.1 576275.2 561450.8 769557.9 0 810266.8 614838.2 446599.4 556683.9 907014.5 566795 0 606718.1 954163.3 536037.9 915727.8 927165.7 0 799863.5 416761.4 683527.7 447359.6 473163.7 590451.5 919629.6 1684905.4 456967.1 677805.1 0 513593 800383.9 660153.3 418769.1 0 3866270.1 315942.3 439435 397846.2 585687.8 2089111.3 205412.3 0 1125394.6 328732.9 1158798.3 531834.4 302399.4 531174.2 217768.6 922482.7 1008653 436246.6 261725.6 331638.4 1516087.7 984063.9 610296.2 203079.1 0 0 375026.4 349010.2 0 0 0 0 0 0 0 2689692.5 0 0 1898616.5 0 678650.9 2187466.2 819299.3 303199.4 0 0 0 0 0 1822252.4 0 619676.3 0 0 0 0 0 0 0 0 0 0 0 548776.8 0 1392419.1 0 0 0 708326.9 0 281836.7 0 851193.6 119508.1 0 552169.7 669692.7 0 0 0 1802443.5 408170.3 0 352689.2 0 0 0 310812.1 625313.9 857280.4 0 86367.6 1810207.6 402534.1 0 2510838.6 0 1428968.3 276068.4 0 0 0 0 298.2833_294.2 - - - - - 298.2833 294.2 4 298.7511_29 0 15144224.3 7210542.2 6735563.2 1238895.4 0 0 0 0 0 0 928671.2 0 5052333.1 0 0 0 1802156.6 0 0 0 1219147.2 0 0 1063686.9 7440842.7 7949026.6 4211414.8 0 0 0 0 2104268.4 0 0 3049873.9 0 2831968.2 1591461.1 0 0 0 0 0 0 0 0 1260618.1 9912701.3 8447130.9 9704323.5 11991708.5 4989087.9 0 2924959.8 2665561.2 0 0 0 0 1678762.8 0 1734678.4 0 0 0 0 0 4618817.3 5944152.9 1594575.5 1870214 0 0 6055943.8 5145428.7 0 0 0 0 2887410.1 0 0 0 0 931137.7 0 0 0 3079667.7 0 0 6016426.2 0 0 2149800.8 1803983.7 9623665.8 7584384.5 14078407.7 14394269 7419636.4 8991985.3 0 0 0 0 0 0 0 0 0 0 2223530 0 0 0 3376175.3 1795877.5 0 0 1917274.6 2484902.2 9290885 0 0 0 0 2381983.9 1459959 0 2930480.6 0 3088114 2052313.9 2568842.8 2735769.2 0 0 2851037.8 0 0 1988978.6 1657174.8 1861010.1 0 9970382.2 9128318.4 12162555.1 14063339.3 10636633.6 11194326.2 2627331.6 2200320 0 2784302.3 2771656.4 2781441.9 3553653.1 2887198.3 3075170.5 2316531.3 3134967.7 2200426.9 3256704.3 0 2638115.2 2369183.1 2619454 0 2297979.8 0 2427392.6 9507506 11130405.2 0 0 0 0 2612149.7 0 0 2088672.9 5341585.4 0 2506448.5 4913575.8 2389872.4 0 2965490.7 2958700.4 3733857.9 2383815.1 2914379.2 2135985.2 0 11537894.6 12636003.7 13957590.1 10260686.1 5345822.5 5646138.3 0 0 0 0 0 0 0 0 0 971963.3 876592 0 0 0 320462.3 0 0 0 0 0 4092795.8 4392985.3 0 0 0 0 0 0 0 2956226.2 0 0 0 147768.1 0 5299427.7 0 0 0 0 0 7847616.6 7580953.7 13979885.5 0 298.7511_29 - - - - - 298.7511 29 4 298.7979_23.1 0 2516641.5 2357052.6 2736633.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2549357.1 5300903.3 1328955.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3953320.9 3485724 5283739.9 5963218.5 2437273.5 2539061.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3232948.8 4352740.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1813372.3 0 0 0 0 4013025.3 3319005.9 2245550.2 6016912 3177248.1 3354236.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2316234.1 0 0 0 0 0 1839312.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3419728.8 3696578.3 3511440 3172853.1 2935881.9 1375720.6 0 0 0 0 0 1249798.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4435314.3 3710884.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4884646.7 4538718 2434114.8 2643762.5 3232168.9 2750744 0 0 0 0 0 0 0 0 0 5901569 0 0 0 0 0 0 0 0 0 0 3002268 2451813.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939127.2 1991534.9 3696415.4 0 298.7979_23.1 - - - - - 298.7979 23.1 4 298.8467_36.9 3101486.5 0 0 0 4161505 2729446.3 3722944.9 3183385.6 4520989 2462178.4 3032236.5 0 2182998.2 3624973.9 4692706.6 3048174.4 3343377.9 3985857 5075806.1 7695625.2 3650164.8 2692416.5 2079198.2 3029298.3 5303324.1 0 0 2800618.3 7277631.4 4328745.6 3068525.1 2898841.6 2210756.1 0 1958129.8 2966241.9 0 3582374.5 0 2104053.5 0 2650356.8 2870043.9 4978504.4 4223626.5 5070769 4306081.9 2220372 0 0 0 0 0 0 2795361.8 3167744.5 2378940.3 2960327 4552239.3 5254360.5 4127863.6 6020708 4953946.2 2991739.8 4976578.7 4490346.4 4681298 3636367.2 6097892.2 6877506.5 4044806.9 4024606.9 2536182.2 5240078 0 0 3626700.6 4325554.8 3247581.7 6129590.7 3726934.7 7937255.5 5154117.8 2066905.8 1781589.2 3582002.2 2693116.3 3559623.3 4810954 2645561.6 3082960.4 1773164.5 1888183.1 2375382.8 3030270.5 3191609 2917584.6 0 0 0 0 0 0 7605010.3 5356090.1 3411657 4425244.1 4836433.4 3061407.4 6963378.1 4876497.5 5182760.4 5620103.9 5570975.6 4768490.5 4162968.6 3127656.4 1926865.4 4185373.4 2375215.9 3814213.9 3140384.8 1599111.2 0 5150592.5 3615600.3 2298298 1339041.8 1776689.7 4548229.9 3847361 2757029.5 3605249.2 2653692.9 3676798.3 1838232 3212407.4 0 3302723 2470038.7 3102531.7 3969183.9 3181793.4 2242046.8 2759067.7 3272029.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2436543.3 3229360.6 0 2033219 0 0 3516205.5 3516262.2 0 0 2796200.7 3096015.5 2930875.5 0 0 0 0 4762120.4 6972103.1 4865617 5981324.6 4741548.6 4197537 2872092.3 0 3188615 0 2877720.9 1922289.9 6052180.7 4420639.4 2770746 2258799 1874624 3674364.3 4007977.7 0 0 0 0 0 0 0 4054017.4 5509470.6 2885291.7 4782559.1 5466039 5768661.9 4019902.4 2531111.3 3872037 3403500 4856726.1 5157532.9 4488079.2 5584954.3 3726183.6 4323455.2 3379398.5 1954130.6 3217961.3 5809712.9 0 0 5367360.6 4453270.7 3205891.4 5080730.9 3612771.6 3440371.1 3953349.3 0 2101241 3266276.2 0 1454096.1 2905768.6 4120372.2 1925566.4 4388715.4 4421495.4 1253269.8 990425.2 0 0 0 600969.3 298.8467_36.9 - - - - - 298.8467 36.9 4 298.8873_27.9 108268554.6 41674870.5 77073687.7 77799556.3 116809227.3 115637929.9 116699851.1 107819389.3 120171803.9 102377702.9 122571596.7 130936861.4 122060865.8 116587456.1 121539457 127553194.6 126845259.1 110718920.6 118404940.5 121113853.5 135092019 114274384.4 114941456.6 131432521.3 127980835.9 76084670.2 78555046.1 97470385.1 123684149 122904933.8 121004952.5 113425311.7 130601126.6 122441797.1 70811201.6 126281921.8 123956266 131116422.3 114999244.7 125464588.7 133045405.5 126082021.3 128682282.4 115140439 106432174.2 116762211 116090573.3 113411922 79256133.1 73837700.7 38616076.4 41019450.6 71456934.6 65553474.1 117283686.4 124000033.5 127037320.2 126992486.1 122033259.9 110998938 115445437.7 106976270.4 121932516.4 111329667.6 116841883.4 118830875 117289278.8 121343454.5 124055199.1 119208543.9 110593000.9 116646164.2 122005249.6 128674872.9 63412466.6 66641899.3 123823379.5 121412497.7 117239018.3 119545324.9 125298818 127391660.4 119694378.5 127513832.9 122737942.7 117936068.9 129560518.3 124476268.2 116983984.6 114721002.2 120956994.9 119701431.6 98179811.9 128119737.2 123524765.3 119894358.8 115308989.1 81425079.9 77442946.9 39868589.7 61150515.8 82969338.6 82275316.3 120974439 117352240.4 116432754.5 118110258.4 115906004.4 120807737.1 110533248.9 117510262.6 115822375 121985259.6 115813568.3 114848136.3 123202847.3 132566983.5 127140106 115732576.7 120906541.2 116496572.2 126298271.3 122285413.7 92489459.6 127130084.9 125428020.7 81540915.5 120868105 125396730.9 116631036.4 120133972.7 121494332.1 120147650.2 117173232.2 126292163.5 119452946.7 123907396.5 48172471.5 123769302.6 119691100.8 124527369.6 128508568.7 116726605.6 122573840.3 122717763.6 124184136.5 84296384.3 90504292.6 58543410.6 45809058.2 72097805.8 76045926.3 114719103.2 128675591.4 70376662.9 124666596.6 120120158.8 114712141.4 106874702.6 121726578.4 116904628 119800327.6 124617678.4 130947505.7 129069888.1 77022587.9 122411200 129625334 129160893.3 132807974.4 122033093.2 128362666.7 127629925.8 86934625.5 79499711.3 125726125.9 127999961.8 118185609.1 118073650 122811140.1 124871163.4 120544418.9 123185825.6 124714879.9 109194724.2 115532504 115850470.5 111781659.4 123915960.7 131568066.1 122821486.7 125948535.6 117156094.3 116740969 122704130.9 119544412.9 79682206.4 51747043.2 49091861.2 47591218.6 77517568.4 77900499.6 128564413.1 122694289 122813385.2 115606342.9 118069518.7 127548838.3 123459334.4 128912100.1 125653576 127103804.9 119758108.4 119608518.2 122479308.5 126925443.2 120983215.5 122950126.2 127105481.8 127374450.5 123966752 124818693.2 78689244 73752491.9 123280267.5 118338997.7 123122690.7 121841726.4 124578294.3 121395509.1 124958206.4 97190333.8 122630560.5 123011689.3 38144049.6 123693211 116900569 111857065.1 127476484.5 125961287.6 122011542.2 117930350.1 117048609 80496156.7 77816507.3 52619921.7 117839439.1 298.8873_27.9 - - - - - 298.8873 27.9 4 298.9428_42.9 0 0 0 0 0 0 2611452 0 0 0 0 0 0 0 0 0 0 0 2508250.9 0 0 1475031.3 0 0 0 0 0 2663936 1424130.3 0 0 0 0 0 0 0 0 0 0 0 0 1682201.2 0 0 0 0 0 0 0 0 0 0 0 0 4100473.2 3581606.7 0 0 974447.2 0 0 0 1870160.1 2720181 0 0 0 0 599560 658970.6 0 0 0 0 0 0 0 0 495716 890735.1 0 1235178.8 2693012.1 1380887.7 0 0 0 0 1008648.8 0 0 0 0 565866.2 0 0 0 0 0 0 0 0 0 0 1921582.5 0 0 0 0 0 552624.7 1128944.8 0 0 0 0 0 0 0 0 0 0 0 0 2382789.9 0 523054.4 0 0 0 0 2972424.5 0 1414091.2 0 4073314.2 0 1168369.8 0 303069.4 0 997863 0 0 0 2427070.9 0 0 0 0 0 0 0 0 1500276.9 0 0 0 0 0 1754120.7 0 1070534.8 0 0 2535870.5 0 0 0 0 0 748574 0 0 0 0 2373367.9 0 515198.2 0 0 0 0 0 0 0 0 0 3517285.4 0 0 0 0 0 503343.6 0 0 0 0 0 0 0 1839786.6 0 0 3589040.9 2609528.8 0 0 0 261972.1 0 0 0 0 0 880804.5 0 0 0 0 0 0 0 0 2308671 0 0 0 0 0 0 0 0 221388 0 0 0 0 0 0 0 0 0 0 0 0 298.9428_42.9 C18340 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+Na-2H Unique NA 298.9428 42.9 4 298.9993_53.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260125.4 0 0 483043.2 0 0 639808.3 0 0 0 0 516598.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000760.5 0 0 0 676914.5 0 0 0 324912.2 710517.3 0 0 586083.4 933983.1 0 0 235539.5 800218.1 705468.8 109631.7 0 625774 0 265957 263069.2 399742.4 598004.4 563436.9 466110.1 108401.8 1068596.5 0 0 834007 349256.5 628281.8 396279.6 0 0 0 0 0 0 560899.6 631997.3 502955.3 0 464921.4 520725.8 296183.7 828576.2 547925.4 973079 582477.5 0 574675.3 0 0 301026.4 216364.3 0 0 450179.4 0 283173.9 597764.7 330073.2 436883.4 0 375025.9 602768.3 0 466820.8 613657.1 0 0 538603.8 372554.3 519980.7 730590.3 0 893314.9 0 0 0 1644743.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543427.5 0 0 164232.9 0 0 0 0 828020.9 0 361702.6 0 0 0 0 0 0 0 0 726753.3 590340.8 0 0 0 612504.6 523403.8 0 0 0 0 0 0 0 0 0 0 0 0 0 111580.2 0 0 574599.4 0 623538.1 0 518081.2 949130.9 613081.3 175442 0 0 783677.8 0 0 0 0 0 0 0 0 0 0 514593.4 0 334799.1 0 0 0 0 0 587033.2 820172.3 0 0 0 0 0 298.9993_53.8 - - - - - 298.9993 53.8 4 299.0222_40.1 0 3209465.7 0 0 2733167.7 0 0 5075917.4 0 0 0 0 3367808.8 0 0 0 0 2838544.9 0 1062914.1 0 0 0 8121188.3 348813.8 0 0 0 2018723.8 0 0 1413314.4 0 0 0 0 4415743.1 0 3580496.5 3748975 0 0 0 0 0 0 0 1591420.2 0 0 1499656.4 4063527.4 0 0 0 0 0 0 1086712.2 3240443.7 0 0 0 0 2162256.9 1371422.2 1510974.7 0 899042.3 4033092 0 682822.2 0 0 0 0 837528.3 636799 0 0 0 0 0 3631686.4 0 1514310.8 0 5122483.4 6383917.7 0 0 0 4043592.5 0 0 0 0 0 0 1938795.3 4143697 0 0 0 0 0 5334968.4 3659447 0 0 0 1811577.8 0 0 0 0 5460092.4 0 0 0 0 0 0 3983550.4 1684219.5 686717.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924943.3 0 4361664.3 1111159.9 0 3148498.9 2764965.1 4270795 0 0 0 976702 1175740 0 0 0 0 0 0 5525633 0 0 1273436.7 0 950504.8 0 0 0 0 0 0 0 0 2527032.1 0 773643.6 0 4221160.9 0 0 0 0 1537262.2 0 0 5697372.3 0 1176351.8 0 0 0 1871682.4 1731926.9 4122327.5 0 0 3724130.3 2510924.3 0 0 0 886793.3 3254947.5 0 6661739.3 0 0 0 4616169.5 3981977.1 0 0 3824320.4 1550850.7 0 3136980 0 1491975.6 0 3658064.3 0 0 651209.8 0 0 4521247.7 468624.9 0 3747453.8 1274769.5 0 458122.2 0 0 0 0 0 0 0 1479294.5 762759.2 0 0 4050449.5 0 299.0222_40.1 C10394 Pseudopurpurin M-H Unique NA 299.0222 40.1 3 299.0477_48.1 763499.6 0 0 0 0 266978.1 0 0 1489105.5 0 576597.8 0 0 355072.7 0 0 0 0 0 0 129878.4 238337.9 120800.8 0 0 0 1873317.9 0 498980.1 510656.8 0 0 136060.1 78209.7 494250.4 0 0 0 0 0 1203827.7 0 0 0 0 272876.4 0 0 0 0 0 0 0 0 625485.8 967182.7 178099.6 0 467065.2 0 0 0 1010866 912462.7 0 130481.1 403387.3 0 467691.7 499113.3 0 0 0 401286.9 0 0 0 0 0 670726.1 0 626127 1203054.9 0 0 301562.9 0 638351.4 0 298299 0 0 0 211076.6 0 0 0 0 0 0 0 0 0 1849475.1 471929 481111.3 1079875.9 0 194074.2 0 317717.9 0 330092.8 0 0 0 2541445.7 0 0 0 0 0 0 0 382978.9 252335.5 0 0 0 0 0 201850 294051.4 0 0 0 0 293822.5 0 0 0 651794.7 0 0 0 343080.6 389837.3 384067.9 0 0 365581.4 342529 0 0 0 0 0 0 0 0 0 1993928.9 0 0 137925.2 0 0 0 0 0 0 103220.7 0 237214.6 342699.3 0 0 0 179264.9 0 0 0 0 0 464564.1 0 0 0 0 0 1873379.5 0 0 473661.2 993496.2 0 0 527346.5 0 0 693269.1 0 429661.3 0 241710.6 115170.7 0 0 0 0 0 0 566731.6 0 0 420144.5 0 0 737707.4 0 0 0 0 0 0 0 0 0 0 296679.4 0 0 565493.6 0 0 494987.7 418002.5 0 0 0 0 0 0 698971.2 735602.8 0 1472685 299.0477_48.1 C07771 Tazobactam M-H Unique InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N 299.0477 48.1 3 299.0691_25.8 58925621 28939497.7 32646680 32614586.4 49713151.9 29980469.4 27250689.5 26758113.6 28803913.9 30059685.2 27166822.4 31358603.1 35162718.8 30996485.3 27744342 30160730.6 32785584.2 30206062.8 25849326.4 30365982.8 32294163.5 29894413 29658150 29745654.7 31463046.2 25988215.7 26229931 30103170.7 33868258.7 30096885.2 32761174.7 30969498.7 29910072.1 31084327 24163255.3 29268574.6 29516709.6 32360492.2 28768796.9 33325786.2 36367660.7 29574919 31519455.1 48291029.8 42070727.6 38025169.6 51183061.4 53935875.8 30328867.6 28861787.5 45286329.2 34926142.1 23899556.9 20072224.2 33101869 36722772 40197112.3 40777972.3 34267983.3 28641842 35150023.9 20290269.1 34311282.9 29306556.9 27108768.7 38060520.4 38871547.1 37807108.1 43222323.5 35134967.7 26852588.2 34890311.1 39924497.7 39705146 19613843.6 23458245.5 37885994 39958185.5 40778971.2 34918998.9 42151661.2 36151716.7 43660213.6 36086548.1 33966044 33334961.1 37796667.1 32582833.5 31569120.6 30757307.7 27213857.4 36793637.1 34412584.9 33605407.1 39985982.8 29041195.4 37444917.9 21554509.4 21712528.3 22041881.9 33122939.3 26424277.4 26086648.7 22362845.9 40283073.7 34027123.9 38485577.3 36824629.1 37898730.8 32535365.3 33134040.1 30409157.8 32590005.5 33776199.3 37092967.6 42159330.9 35958502.4 30426927.2 30488359.3 33062188.5 33934224.7 31088286.3 34635063.3 30964668.7 36954052.8 36740594.8 22157554 35245626 33393067.4 33421746.3 29973117.8 35010423.1 36551989 32304143.4 41405045.3 28608780.9 28608561.2 21762081.4 30920145.3 54956366.6 43450440 33746728.2 41783553.6 39812782.5 37083475.2 29821696 28850401.6 32270807.5 32316550 33624307 28339962.1 27126982.2 26484211.4 27285298.4 22537950 14008895.8 38377051.3 33134865.4 48818295.3 40206647.3 35777556.6 42156744 40112102.8 39258026.4 28192799 19559810.8 42051282.5 41155932.3 21426589.8 37979174 39025330.8 31793199.6 33243782.7 30426642.5 24539574.2 35282782.9 40528485.8 27102902.7 29765086.9 38112378.2 32552100.9 35921406.5 30175239.8 42293649.3 35975990.7 35606958.4 28528925.9 31034637 35093676.8 41401457.2 38144484.6 38549388 44860784.7 33744349.7 29948276.4 31675772 30184869.6 17458656.3 28245642.4 32301569.7 29813250.6 29459971.7 33447141.8 22092118.8 30223222.4 27302129.5 28524851.5 29477157.6 32611559.1 46109700.6 38907224 33154351.7 35941786.2 34298110.6 38618403.6 34888263.2 34175088.5 30120485.5 46022538.7 35429522.5 36778008.3 35713753.5 31868626.7 30043436.3 40101383.4 38248867.2 33765568.6 32954056.1 39371245.6 38668312.3 37706097.6 36034004.5 34668990.1 38260364.8 0 40132180.7 33218045 25982428.8 31359066 42566624.5 27484010.6 29895599.8 35485631.6 29185491.7 26932446 32966102 33323991.5 299.0691_25.8 C10427;C12398;C14286;C20073 1-Acetoxyeugenol acetate;8-O-Methyltetrangulol;Phenolphthalein;33-Bis(4-hydroxyphenyl)phthalide;Xestoquinone;()-Xestoquinone;XQN M+Cl;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA 299.0691 25.8 4;4;4;4 299.0803_31.6 3304703.9 2184066.8 5124410.6 4347873.1 1354101.1 3648025.5 2737106.1 3009100.8 580143 1402956.3 3475934.9 2007169.2 2464855 2013468.3 1298271.6 1677412.5 3798753 3661134.4 2562809.8 2822277.4 2650082.1 2328410.6 2456151.7 2486313.6 2035359.9 5045023.8 3281821.1 1762254.3 4423311.8 3661442.6 1575730.5 5053425.2 1853883.5 911296.3 1031280.7 1686150.3 2768150 2734258.1 6341409.7 1987392.5 0 208933.7 1903202.1 2162021.7 2731546.4 1940411.8 2103858.4 6376493 3414304.8 5008769.8 3471746 8581722.4 2813047.6 1838681.6 2815012.9 2319811.2 1560513.6 1899849.5 1941867.8 4254501.7 1324972 3527872.3 3013596.9 3161765.2 2660389.5 0 2281549.6 939262.2 668573.4 2068251.1 3434788.2 3672078.8 2047505.5 1209216.3 2401863 2432498 3211166.7 2566059 3773921.6 3391025.6 3162628.5 2933299.7 1910167.4 2466763.1 3129441.9 1876378.3 2199327.9 1494501.7 3758799.5 1954052.1 3017836.3 598321.7 4100407.4 2167824 4150025.2 2343688.5 1150726.5 5887282.7 6138354.5 1870456.4 3063967 4039156.5 4276368 3462365.1 3081564.7 3678859.4 4054405.9 3212369.7 2444572.5 2890492.3 3231172.1 3027295.1 3011742.2 1190445 1752844 1766809.6 5099833.9 2690936.9 1113596.3 3015287 0 2067605.7 3894211.2 4142664.6 1027432.6 1948467.7 0 2108850.7 3227124.1 2236280.2 2591243.8 4641166.2 1121038.4 2018440.3 3291791 4011646.7 3711066.8 2078073.4 2277397.5 1425603.1 4531138.5 2648138.9 2794134.4 0 2462366.2 3195525.9 3996168 6191159.7 2109230.6 3356357.4 2133250.6 1581672.2 0 3454121.8 3258971.3 2979818.3 224297.5 3047922.7 1897038.7 1272878.8 2103140.1 1288249.2 3120782.2 6344373.8 6046951.1 3217421.2 1928051 6025985.1 2807373 681905.3 4771422.8 3478329.5 3096717.3 1924960.9 1673029.5 1265126.8 1883640.4 1291029 942125.4 2440966 3289029.7 3238813.5 6927702 1519930.1 3540690.4 2298853.9 3080877.4 2655620.4 3427036.7 4843724.6 1305342.8 2718075.7 1200352.5 2869603.4 1871503.9 893299.3 3669801.2 2126651.4 4492839.5 2610208.8 2023986.3 2361422 1199150.1 2432808.7 6390935.4 1075891.7 7582692.1 1465842.2 1774526.6 2591710.3 3425533 3175502.3 3786314.9 1926510.1 2772531.5 1616475.6 1519920.9 4000605.4 2538640.1 8310116.3 2386807.9 7892473 2012998.9 1767593.1 1731969.8 2063231.2 2191205.8 2523584.9 2795443.8 1924931.8 4968595.2 2090146.4 2305083.3 3260012.6 1685708.5 1969074.3 3287972 2583453.4 2752536 1870856.5 1740863.2 1773143.2 2350915.2 1629413.1 1800637.1 3034309.5 2295175.2 299.0803_31.6 - - - - - 299.0803 31.6 4 299.0807_278.3 9093540.1 12202493.5 12260363.2 13519075.3 11786142.4 14213132.5 12134274.7 12441384.8 8859884.1 6426723.4 12534521.7 8739757.1 10698624 11554502.1 9169517.1 12696541.2 11726329.2 8782970.4 8777820.1 10247806.6 9380151.1 11101465.1 13463583.9 12979502.8 6428097.2 9087988.9 13195632.1 13091714.6 7195756.3 7132394.4 8394358.7 11140031.1 11600546.7 9527671 8621897.2 11597940.7 8834644.1 7952201.1 9352299.2 9232557.7 6760420 8235223 10038495.2 10009548.9 8133098.4 10310694.3 11441056.1 9488377 12048332.6 10724477.4 10390596.5 9237183 10860721.3 7049143.6 13559420.5 14709249.4 8989416.8 9733993.6 9070353.6 11113648.2 6632891.3 8545898.8 9379241.8 12573415.1 10752800.5 11511964.2 5068363.4 12189455.2 10945655.8 10891032.9 10736749.1 9212344.1 12436813 10195510.3 8378793.2 12148068 13373480.4 10456667.1 11715277.8 8985725.6 12173205.2 10387472.3 7317583.4 12742020.2 13067332.2 11227105.2 10967392.2 10668737.8 8043214.9 9261303.6 12276177.5 11732951.5 10113908.9 6950214.8 9358196.6 8745092.4 6812446.8 9805348.1 11181127.7 9103458.8 9562271.7 11119415 10501718.2 11916559.3 7555700.3 8899442.7 8928435.3 12262136.6 8612026.7 9941262.8 12338179.3 7038608.1 11148179 10925336 10692252.7 11032204 9229410.6 9261839.6 12351020.4 6494403.1 11094484.7 11004102.4 13349277.7 11641466.5 9182178.8 8267059.8 5616634.8 10899468.7 9216301.6 10799694.3 8326129.6 9589999.5 8523780.3 8606275.5 11690757.3 9934081.7 9233840.8 10135621.7 7298879.3 6687427.3 11950038.3 11698930 9183694.9 9033353.6 11179063.2 11617365 15613828.7 13194467.9 12528886.6 12273577.1 11041182.6 10277547 9765675.1 11208647.9 7632528.9 10780950 7558859.7 7190542.6 10000941.4 8796758.4 11979254.1 11638386.3 9596064 8234743.8 9555899.4 10181316 8276277.9 6058150.9 12523736.1 9345022.6 10901740.7 13673039.2 11057430.4 7054658.6 9330166.3 13392142.3 11391305.2 11901897.4 10578946.2 15504586.1 11656931.9 11378586.8 9744783.4 11203090.3 8365675.4 7195568.7 11390232.3 10955335.8 9179392.2 8561603.6 11951511.8 8583382.5 9734347 8152333.2 8570809.2 12593251.2 9757538.7 9723634.1 14717825.9 10553653.4 9584653.4 9033542 9057652.2 9362540 9988592.9 8145375.1 7409010.5 8043220 12693390.8 11900229.6 13100364.8 12346839 11325273.7 10365688.1 10025120.8 8164973.7 8478981.1 7827361.6 10502323.8 9668501.3 9764528.4 11034636.8 8112943.8 8353080.4 8700353.5 8334734.4 12338989.8 13587012 6176965 8323427.8 9312589.9 10740977 12391533.3 11193886 12190378.8 6290694.6 9078755.3 9478005 11192076 14570509.3 13242065.4 12202722.1 11784991.6 10213260.8 10455450.7 14281170.6 10579460.7 299.0807_278.3 - - - - - 299.0807 278.3 4 299.105_56 0 0 0 0 0 0 0 0 0 0 0 309979.9 0 0 152244.5 171641.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310751 0 252147.1 183303.3 120804.1 28059.8 199158.5 0 160153.1 385207.5 435168.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202604 0 0 0 0 0 457538.7 0 103415.9 0 114185.5 0 163581.4 0 0 0 0 86320.8 0 0 0 472582.3 0 0 0 0 0 310292.3 341096.8 141281.8 165734.5 187624.2 546633.3 243889.1 0 0 85354.3 143834.2 0 0 0 0 0 0 0 0 0 294079.5 0 0 0 143163.4 0 291332.3 0 190937.6 0 0 0 0 163464.9 0 0 0 0 0 0 0 0 0 0 90950.1 0 178315 0 0 167485.4 215150.9 0 123806.9 0 0 0 726228.2 0 219903.5 0 0 0 0 0 0 0 0 203138.3 0 0 0 0 0 0 0 0 0 112246.9 0 0 0 0 0 0 0 90572.5 0 0 0 170556.3 0 0 0 0 0 0 0 0 0 0 0 0 0 489958.3 0 0 0 0 432975.3 0 0 0 0 0 0 0 0 0 0 0 121537.6 236771.5 0 0 281346.6 290706.2 0 0 123466.3 206752 0 0 0 0 0 148816.1 0 0 0 0 0 0 0 0 0 270931.6 0 0 0 0 142635 0 0 235149.3 0 705158.8 0 0 0 0 0 299.105_56 C13705;C18417;C18420 5-Nitro-2-(3-phenylpropylamino)benzoic acid;NPPB;Desmedipham;Phenmedipham M-H;M-H;M-H Multiple NA;NA;NA 299.105 56 3;3;3 299.1271_23.8 0 232735.6 2589178.5 138942.1 427136.2 0 0 0 159436.5 462715 0 200403.3 815933.1 0 143336 169204 0 249385.4 288068.7 236094.8 651904.6 0 0 163047.2 375346 0 129858.2 376273.3 196704.1 132646.5 1631931.8 0 164943.6 0 209727.3 176157.7 0 0 0 457629.5 132240.8 139376.4 126321 955447.3 506079 127396.7 677163.4 0 0 357710.8 206909.4 135812.6 54619 127964.5 82376.4 86172.4 1002792.5 215197.6 201604.2 127681 105626.9 54516.1 146739.7 0 136543.5 478377 64996.1 149738.9 354667.8 227827.3 108486.3 0 157397.5 213086.2 0 134664.8 86016.7 153182.8 928102.6 69817.9 412851.3 102690 316032.8 103956.5 79145.9 0 582404.8 169722.2 108375.5 122723.2 0 217046.3 0 66922.7 91127.6 65369.7 8638026.4 0 62354.6 0 0 7747.7 496498.7 361302.1 87141.5 46243.7 31684.1 0 24546.7 200758 0 25186 47773.2 617017.8 121089.7 0 15549.8 1181191.4 258117.3 20358.6 5528826.1 25384.7 0 0 64841.4 69476.8 0 16830.6 70155.7 13695.7 0 42185.8 34734.9 0 5196.9 85057 66848 0 34377 43560.8 0 183003.8 8486355.4 18936.2 43467.5 172061.4 707340.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195185.6 799735.2 0 727644.7 0 0 0 0 0 0 1027806.5 0 0 0 2079076.3 0 0 0 4351458.4 128774.4 0 73716.3 0 0 0 0 0 6919296.9 368080.8 0 0 0 0 0 0 0 0 0 25120.3 37722.5 1989.3 21178.2 0 2891.1 23504.8 35549.7 2540412.4 0 0 20488.5 0 0 0 2246 0 0 0 0 0 0 280259 14351.5 0 6793888.6 82634.4 0 0 0 0 3624.1 5643965.3 0 0 0 0 0 0 0 0 10113.7 0 299.1271_23.8 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M-H;M-H;M-H Multiple NA;NA;NA 299.1271 23.8 3;3;3 299.1279_231.7 1854998.2 781556.3 1184279 1108160.7 1834872.2 871677.1 291989 0 1132098.4 4514046.4 1756759.7 608249.8 1680682.2 536282.8 1150171.7 1703033.9 1615451.6 4068208.2 2747958.5 4780958.7 8166524.6 1602823 315313.2 1067185 2186307.4 1234707.7 1465942.9 1303651 1877842.7 2262338.5 2300552.1 0 3297989.4 3068340 972860.1 1909489.2 2426123.2 1321364.7 142200.7 2287082.9 0 1013086.9 3767326.8 2819563.4 3512044.1 362083.8 3308288.2 360218.7 1240178.9 1249954 826999 872565.4 2166023.7 2057735.7 536218.3 1432053.1 5442387.9 3868420.5 1307875.6 2033958.4 1828278.1 2369540 435361.2 361903.3 990211.4 4105768.5 0 1038529.5 1623142.9 4618423.5 1437343 5104614.8 543342.5 3204922.7 2059987.6 1740968.4 299327.6 171585.9 2468936.1 4324909.6 1821415.7 1553664.8 1780999.5 554175.1 1008777.2 0 1793245.4 0 1911153.4 2048767.7 0 1535245.7 1130693.2 1197461.1 1728099 1766369.2 4670664.8 1049755.9 1669413 829690.3 868325.5 1417332.9 1363606.3 516672.7 8542230.5 1465798.1 1698613.1 1570341.8 4231665.4 3828914.8 639089.5 1019339.9 1647130.5 1110621.7 5466653.9 972601.5 3050536 1371142.1 2107511.5 1580136.7 0 2640473 1843572.8 1238642.6 4742988.8 2785464.6 1518336.1 1161939.7 1419681.8 1462521.9 462945.1 3750126.8 2288622.7 1633823.7 843811.4 810741.7 1165456.3 0 1453683.1 2749807.4 653068.7 1876312.9 354187.4 383007.4 1551340.1 2221754.7 1701905.9 1760639.3 1006830.8 782552.6 2522831.3 1326320.4 0 455170.3 5280922.4 565206 2371924.5 1645079.9 1672125.9 2880677.4 1365462.6 738561.2 2660139 5397246.2 1319575.8 3917060.3 3386648.3 2755230.8 915238.9 1326943.6 1707247 705700.1 416651 1187025.2 1290013.9 347719.3 4273264.1 875491 6143112.6 1164938.7 3431856.2 353466.4 787653 4128799.7 2151820.6 979796.2 693998.4 301261.6 286040.2 1938035.9 0 1714839.3 1299404 2529932.6 2689602.7 381874.6 1252141.6 1931936.8 526646.3 751907.5 838921.8 1099383.6 2618877.2 3011665.6 0 528331.1 2996205.6 520889 194439 3078240.9 2027280.1 790657.6 1785622.5 465914.4 1428606.4 2060521.7 4617890.5 1206015.1 1152200.3 1493721.7 5909685.6 2515264.4 842645.8 2213265.1 2206485.5 1709787 1103631.5 628937.9 3747699.1 0 6381060.1 0 928090.2 1913077 0 2076535 0 1487008.9 2501534.4 2082113.4 0 2997323.1 1892552.5 1177628.6 1027754.2 471277.6 845561.7 299.1279_231.7 C08981;C14739;C20431 Toxyl angelate;alphaalpha-Diethyl-3434-stilbenetetraol;3434-Tetrahydroxy-alphaalpha-diethylstilbene;()-3-Hydroxylarreatricin M-H;M-H;M-H Multiple NA;NA;NA 299.1279 231.7 3;3;3 299.1488_75 74384.2 0 156921.6 430056.5 0 535072.8 82419 320881.4 194583.6 419030.2 0 131054.9 0 0 0 122799.2 0 0 0 0 311422.5 0 0 0 0 0 0 0 334054.3 134727.5 282899.4 363768.5 0 0 127080.1 0 283867.8 73754.8 0 139165.9 120983.8 63969.1 0 0 177236.8 418541.9 112478.6 0 0 0 0 0 137100.3 0 0 0 260802.6 213957.7 0 0 50122.5 0 0 215175.7 0 149109.3 318644.2 342808.4 0 314044.4 0 183648.1 0 159223.7 0 0 206402.3 327594.8 153078.2 0 158466.6 293789.5 83595.8 0 237565.4 0 270728.6 0 193807.8 27991 0 0 0 0 0 0 715748.6 0 96240.1 239097.3 221292.3 112694.2 192666.1 404014.8 60644.5 397360.8 196566.2 0 181836.1 107285 0 303064.3 74514.3 0 0 0 187147.9 0 345498 0 354216.3 176975.3 301617.8 0 0 0 137146.8 256339.1 0 0 111089 0 437611.2 218009.6 0 359267.2 0 161260.7 52855.3 6503 0 346718.9 503197.2 326226.5 101469.6 0 145268.2 0 0 0 0 174127.2 170249.6 0 233152.7 293317.1 0 76857.4 0 108735.7 67313.7 0 0 50310.1 0 183471.5 268467 278705.2 26586.5 290735.5 214710.5 110868.6 245571.3 0 0 222807.7 66104.7 154884.5 0 44656.9 198890.2 0 0 0 560519.4 399910.2 283943.2 0 345836.1 287024.2 400175.2 0 49728.7 553357.2 103319.4 324298.4 0 260828.5 340244.9 0 0 210238.4 120585.1 0 0 88644.2 125224.2 0 127347.4 0 0 0 591643.7 123580.8 0 140603.8 324251.3 0 160069.8 0 84183.1 249628.5 169126.5 163887.2 0 183441.9 196482.4 0 0 444292.8 0 530027 272911.3 91020.5 247249.3 0 431495.8 80301.3 0 0 180083.8 0 0 0 0 0 263791 299.1488_75 C09170;C17512;C19680 Eseramine;(3aS-cis)-33a88a-Tetrahydro-N3a8-trimethyl-5-(methylamino)carbonyloxy-pyrrolo23-bindole-1(2H)-carboxamide;N-Methylanthranilamide;N-Methyl-2-aminobenzamide;NN-Dimethyl-4-nitrosoaniline;Accelerine M-H2O-H;2M-H;2M-H Multiple NA;InChIKey=PXBFMLJZNCDSMP-UHFFFAOYSA-N;NA 299.1488 75 4;4;4 299.1863_76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200279.3 268778.3 0 0 0 0 0 0 0 357829.3 0 0 0 0 0 0 0 0 0 0 0 126926 0 0 0 192725.2 215870.5 0 361164.4 0 0 0 363739.1 207852.2 0 0 199170.3 0 0 0 0 0 0 0 0 368841.9 0 0 0 0 330565.1 110607.4 0 173530.5 0 588058.5 0 0 0 0 0 0 0 209008.5 0 0 0 0 0 0 184338.1 0 419252 0 0 0 0 0 0 0 0 0 0 0 0 219309.4 0 0 308210.2 410651 0 0 0 0 0 0 0 0 0 74403 0 0 0 0 281415.1 0 152146.1 0 0 148646.1 0 532155.1 337554.6 166125 0 0 0 0 0 0 0 0 0 227159.7 0 0 0 0 0 0 0 0 0 0 226937.7 0 0 414272.7 0 0 0 164005.9 0 0 300374.6 0 0 0 0 589302.9 132330.6 0 0 0 0 268959.2 192206 0 0 495455.1 0 242860.1 0 0 0 0 122558.1 0 0 0 0 0 0 223161.5 0 0 0 0 0 0 0 0 282403.5 0 83596.6 0 0 198290.5 0 0 157346.5 0 165738.6 0 0 0 0 0 0 0 512075 0 248152.2 350938.1 0 478957.3 0 0 0 345143.6 0 0 0 0 0 0 299.1863_76 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M-H2O-H;M-H2O-H Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 299.1863 76 4;4 299.1871_122.8 0 0 0 0 0 0 111471.6 0 91543.2 0 0 0 78606.9 101926.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170368.7 0 0 0 0 0 0 0 0 133709.6 0 0 0 0 317243.9 0 0 0 0 0 0 117941.9 0 0 0 145357 0 0 127805.1 0 0 0 150679 151055.9 0 0 133586.3 0 0 0 0 97936.3 0 0 0 97840 116857 0 0 0 103377.6 0 0 214133.5 0 404201.1 0 0 0 0 0 0 0 128838.5 0 0 0 0 0 0 114569.1 0 136404.5 94211.8 0 0 0 0 0 60072.4 0 0 99505.6 0 195742.9 169611.6 0 0 419049.3 141370.1 0 0 0 0 0 59517.3 0 189531.8 0 143809.8 0 0 0 0 131221 0 121660.5 0 195613 0 0 109246 185733.8 123394.1 0 0 0 0 0 0 0 0 0 283869 0 0 0 0 0 0 0 0 95627.4 69829.4 288195 0 0 0 0 74171.2 0 145525 0 0 203268.7 0 0 0 0 78516.9 140601 0 0 0 0 155504.2 138173.2 179358.8 0 166479.5 0 0 0 87066.9 0 0 103085.8 0 0 0 0 0 0 0 0 110568.1 0 0 0 0 0 0 89964.6 0 97260.5 0 0 150394 0 0 65574.9 0 83586.2 0 0 0 0 0 0 0 233479.1 0 173554.6 330136.9 0 121119.3 0 0 0 212328.1 0 0 0 0 0 0 299.1871_122.8 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M-H2O-H;M-H2O-H Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 299.1871 122.8 4;4 299.2013_205.9 0 2066869.7 1174830.7 2378493.6 4181022.6 2062310.7 2872599.4 3090422.1 2475281.2 2509712.7 69999266.4 4322492.8 2902739.5 2420452.7 18081296 2277864.3 0 4619424.9 2862278.5 4553115.9 1729034.5 35469059.1 3153086.8 76878669.7 2955639 1637767 2860162.8 54747574.7 2483642.2 6887983.7 2365722.2 3120476.3 3082965 42249826.2 2225176.4 11314550.3 3597356.7 17588718.5 4117917.3 3453516.6 2323060.2 1694542.3 0 2361654.4 1468136.5 5979566.3 2766496.6 2446049.3 2231033.3 2253346.2 1693399.3 0 883822.7 796199.5 546512.6 714450.3 3184134.3 1950777.5 33662824.3 1758210.3 1688220.9 54993925 2952611 1289591.2 52937720.7 312777.2 787373.7 50938330.1 14689180 23787592.3 0 36831591 516201.1 63763.2 501130.5 898333.7 20735871.2 88214.3 292877.1 550789.5 35191947.9 335714.9 576504.9 2295890.4 150709.5 386933.5 282828.2 1183015.2 0 249471.8 56393891.5 1720512.1 51410814.1 11161920 602319.6 404132.7 570972.9 280472.6 180668.8 445798.7 0 2109605.9 2101176.6 1986527.2 4912055.9 4674825.8 2118163.5 1204371.2 1624266.9 2287701.8 21932531.8 2680172.1 0 2935041.5 1655880 13981201.3 3728541.8 55991951 0 1863500.8 1809956.8 3224689.5 1984711.5 2453121.1 682626.9 1185324.8 2256537.5 30426385.5 1928121.5 3651316.9 51978862 0 2682134 3008446.1 1899127.8 84565472.2 31254385 25172395.3 2284231.1 2498616.7 2104284.6 1053438.4 2003398.3 17761350.9 2452203.9 1467607.4 2120145.1 2029236.7 1527610.5 1992941.1 2717850.4 2787802.4 3232620.2 90377434.9 12756542.8 4026759 4320772.5 4463366.7 3826048.8 4189902.1 6177695 3446518.7 15028392 4922280.3 33120872 2316534.8 3665008.1 4611744 12716541.2 4050908.4 12237399.2 47162619 5241403 2862013.1 2157805.8 3092856.6 0 47575952.5 3254203 4014452.8 3856391.1 4238835.4 3900643.5 3632673.2 5727627.1 5357148.7 14389916 4803195.9 5822301.8 5071262 3182962.2 4600529.1 3797802.1 3819675.3 5117543.5 4088499.4 4072178.6 2996072.9 3865005.4 2061002.8 2723763.6 2609768.7 1868651.2 17391176.3 16665798.8 3110305.6 2785821.7 96521793.4 2539532.8 28295980.6 2900225.6 2682941.9 2973672.9 3075341.4 1804917.6 40208135.3 0 54144741.9 3758811.7 2288309.7 2515454.7 3068893.7 2519028.6 1518057.7 2274270.9 2674849.6 33636047.3 2730642.4 2567261.8 3646912.6 1775675.4 5687415.9 9451700 23944198.3 3137001.3 3054897.7 3269567.5 3625291.7 3888645.9 2878309.9 2279419.1 3143179.8 4982094.5 2550990.9 2589516.5 1974597.7 1638954.6 299.2013_205.9 C00777;C07058;C09188;C12078;C14489;C14652;C14684;C14925;C15263;C15307;C15353;C15493;C16683;C18195;C18196;C20428;C20429 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid;13-cis-Retinoic acid;Spruceanol;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;19-Norprogesterone;19-Norpregn-4-ene-320-dione;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;17beta-Hydroxy-2-methylandrost-14-dien-3-one;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;9-cis-Retinoic acid;4-Oxoretinol;(3R)-11-cis-3-Hydroxyretinal;(3R)-all-trans-3-Hydroxyretinal;(3S)-11-cis-3-Hydroxyretinal;(3S)-all-trans-3-Hydroxyretinal M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N;InChIKey=PLIUCYCUYQIBDZ-RMWYGNQTSA-N;NA;NA;NA;NA 299.2013 205.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 299.2227_233.4 296282230.8 148407257.3 197003740.6 189419172.4 301454367.6 159055493.1 83974665.2 103738159.3 174504121.1 605839905 260321961.7 119799603.2 249873101.4 122686615.2 195156384.1 268624773.4 252521545.6 448538921.1 292782946.9 644048530.2 1015501068 253211663.9 83799787.3 184246261.2 323043575.8 239413181.9 225527937.8 213598836.1 279614843.6 347316989 340192171.5 169436854.3 533575425.7 409952438.8 128394616.6 284314881.1 357028764.1 282213119.7 58921116.9 335742472.6 40046376.2 175843195.2 518896567.5 342281510.4 300253881.5 103494207 450006897.9 92824974.7 203955482.9 200150611.5 155892858.3 155738544.5 293537628.4 276433663.1 127190301.8 226289768 632976003.2 482799768.9 153059294 286214487.2 285067931 344655873.5 149465012.1 129052601 214532448.9 518800179.6 55574509.6 143500054.1 364793227.9 613148008.1 318311529.1 593981804.7 111955715 412750263.1 263759626 265706217.2 73563175.6 106978173.9 328509378 533721390.2 259275266.2 231080061.4 287408879.1 123129040.7 176993524.9 27495087.5 258218432.8 51050305.2 270315778.3 281013338.3 57645185.6 226693800.3 202058537.5 186611219.1 244744006.9 246223904.5 807041306.8 237088775.1 232175638.3 135980434.3 147809017.6 216046428 214792680.8 107632618.2 888925510.5 278346786.4 329302065.9 248510929.1 611155947 565692432.3 111434136.2 170101653.9 274499869.4 180228049.9 650732198.3 136009024.2 408445866.2 197954280.2 347389447.4 261939900.8 51489440.9 347628353.4 313096603.4 218814161.6 493121449.3 481233850.8 184341492.6 195068110 226632984.3 245648271.5 80413711.5 602999983.3 392787906.6 274522656.1 154365053 166683534.4 211323140.4 110565251.5 255694343.3 413895793.6 111261408.9 279491412.1 62424155.2 65233039.6 187451703.7 333406511.3 267016051.5 260790215.6 161270166 155535125.8 253777849.7 240544826.6 92445981.3 80123670.6 401713118.8 104576762.6 351048907.8 248718224.2 228138387.5 495358488.6 152047856.2 80453031 236934796.2 634764582.5 260109209.9 421374764.7 546733789.5 524174603.1 178361367.8 228133073.7 305777088.8 55012017.1 116083934.7 271014533.2 261689898.2 81072793 722878177.3 178042972.5 558802349 191296429.7 295437748.2 120794419.1 183757214 383698190.1 442539475 196605735.6 167725485.2 98634708.2 90386046.5 323746752 1988637.6 159748443.5 307668876.6 527184329.2 472079277.5 103080246.2 371572747.4 239376990.3 142081030.9 136565599.5 233141788.4 233816596.6 352399382.3 412636274.8 118959371.2 156774197.5 447269283 122376076.2 81945238.5 451285534.9 151442436.1 177411224.5 339319488.7 129351594.6 339044739.2 232307024 714874103.9 255548807.1 216494904.5 240606052 703681975.6 380388801.4 212245702.1 211800292.9 375907149.6 248159808.5 197019976.2 126910813.5 536631866.9 84213655.6 539572942.4 196632244.4 186039261.8 321977550.7 32063636.5 343920121.9 0 304113736.6 459529240.7 357464654.7 0 482368179.3 153496677.2 212850856.2 219058411.2 113075866.8 235733501.2 299.2227_233.4 C15905 Hydroxyspheroidenone M-2H Unique NA 299.2227 233.4 4 299.2591_207.5 20948024 16402951.2 18476516.4 18823075.4 16845630.1 16899319.2 13036487.1 13949244.2 20073036.8 23534493.9 23076876 10421166.2 13412830.3 10420647.2 14961620.7 10902920.9 10741395.8 17163288.3 23753574.7 20180112.4 23249888.4 17695720.4 10521580.4 13083458.9 15136077.9 17337820.7 17475419.3 25096855.2 16618702.1 20277116.7 25779944.6 14981904.9 18179410.3 11586521.9 9654075.5 14440297 15791807.8 12762906.3 11947935.6 16094113.8 6128029.9 11428004.2 25982012 14288341.6 16069701.4 12328853 12130331.8 11823970.4 14966272.8 15639395.8 15432271.6 14747757.5 22283169 21537107 23493716.6 11107534.8 17748174 18856073.6 16213310.8 20054567.9 17859382.6 25243967 9718141.5 18745815.5 18420800.2 18144470 9130264.2 11151178 16957352 17337803.5 25964909.3 22356754.7 12812440.4 12310069.1 18007723.1 18532541.9 12165728.6 13349996.4 16136579 20499920.7 12190052 18966295.2 18055261 11876033 8983710.2 8341632.1 11963653.2 10275037.2 18309775.5 15700643.7 11765118.3 10178932.1 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3160905.5 2575323.8 2297358.6 2935499.5 2738781.8 2814892.3 3046291.9 3138244.2 3166623.3 2728104 3952909.7 3018980.8 2551524.7 3708264.3 2800438.1 2951407.4 2918063.7 3113836 2952550.8 2902374.8 1953982.8 1853194.2 3879146.8 2529880.6 2565572.6 2609357.6 3359135 2634823.2 2941992.2 2456130.5 2862745.5 3601680.2 0 2981487.9 2583340.6 3185240.5 2948047.8 3136892.6 2427255.7 2706511.5 2194650.1 2006118.1 2320681.2 1756841.1 2535498 299.8907_24.2 - - - - - 299.8907 24.2 4 299.9847_20.6 1036509.6 1179093.5 944148.9 1233989.3 3707596.8 1209881.3 2945006.1 1167874.8 1021557.8 1089104.7 2947758.8 2943767 2650766.8 4536027.9 3957836.4 4603827.1 1180998.2 803151.7 3191573 2626628.2 2984347.6 4984502.5 6281836.8 1145616.2 2220999.1 995403 1028530.5 1019227.7 1502296.7 1040102.1 983071 765106.9 3240273.2 2986676.1 1247213.6 2830713 2601749.2 2276105.4 1008169 4170916.5 5605823.8 4076140.4 5891887.6 2683615.9 2691710.2 2659593.5 1072754.8 1961339.8 1612807.6 930309.2 1043885 0 0 0 1144094.8 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5558923.5 3316072.2 2090339.7 660615.5 3614599.1 2391757.3 1974182.5 3733596.8 3616709.4 1907857.9 2830741.3 453327.2 4052837.4 3890750.2 4669032.8 1933196.4 3293504.4 2332686.8 5062945.7 3746941.8 3663269.9 3305307.5 3928024.5 2836735.5 687414.8 2085817.5 613952.7 3168680.9 2226022.7 342060.3 608452.2 862134.8 255882.8 3840457.2 705795.8 272726.4 449945.8 1071597.5 1491291.2 1370624.7 2368847.9 1754008.5 1739694.7 4183481.3 7468924.4 1736038.2 1875013.5 2165886.7 1631787 1505028.4 1954323.4 1651430.9 2573677.7 1691514.8 1716081.1 4559672 3493927.5 1667857.8 4112707.8 2074690.8 2237279.7 1077261.3 1695202.6 1836411.5 1811900.8 1807905.8 3925388.7 1962545.1 2081121.9 5383104.6 1469107.8 1524686 0 1639397.5 1858523.1 1592531.8 1560223.7 1744357 3915261.7 1614387.4 6692608.3 1551642.5 1599753.1 1759689.8 1447856.1 299.9847_20.6 C01783 Arylmercury M+Na-2H Unique NA 299.9847 20.6 4 300.0051_32.2 663644.8 7582624.9 6180267.1 5872445.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6034855.5 3739261.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6600565.3 5054391.7 6152578.7 7212401.2 4522666.8 3623507.4 719252.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5357545.6 6543541.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7315523.4 4642483.4 5877903.1 6285215.4 2592701.1 4342028.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6698649.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7029203.3 3070985.8 4952941.1 4518472.3 3647547.9 2515750.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5928827.5 4089363.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7211326.8 6139004.1 6289037 5930924.7 4331608.1 3701203.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5177924.9 3910597.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7324737.1 5158633 4628128.7 0 300.0051_32.2 - - - - - 300.0051 32.2 4 300.0393_19.4 156625.4 0 0 0 0 201382.9 228068.2 102435.8 231974.4 281339.8 225966.2 177609.2 248738.7 157795.3 202818.6 164331.1 227323.5 811018.5 296862.2 379308.3 373763.8 244878.6 206275.5 171084.8 267230.3 0 0 231080.6 299359.2 723351.1 239705.3 116773.7 379575.6 257055 185323.6 321686.5 226329.6 323000 193108.9 310994.4 164631.9 149232.7 238605.1 255522.7 191776.3 385269.8 209818.2 201934.1 0 0 0 0 0 0 226836.7 594380.5 244895.5 296984.1 152073.4 211334 282926.8 215189.4 421104.7 179492.8 382392.1 292933.1 268696.1 295266.9 262169 448464 0 256090.2 178653.9 344125.9 0 0 257769.5 215387.7 330644.6 171181 214543.7 213800 598090.4 60563.6 126324.5 230394.4 196702.1 410997.6 233922.9 206764.4 88517.8 185063.2 107092 233128.1 34408.3 271564.5 211556.8 0 0 535345.6 707402.8 0 0 366124.6 573945.8 406089.4 193746.6 345026.9 211623.4 360645.5 197145.9 202923.4 231319.8 179336.4 192607.2 310055 322027.5 241745.8 381485.4 120034.4 316954.5 202904.1 157377.1 0 218414 192803.4 196985.1 161796.6 136988.2 187710.7 135393.9 412059.9 291909.7 401457.2 137804.2 409205.1 103224.7 0 98215.7 168207.7 197718.9 359057.3 192854.7 160754 246132.2 288945.5 0 0 0 569535.8 324428.5 0 232309.2 121711 235150.6 95720.4 293256.2 235589.3 173441.6 233719.5 346255.9 269121.9 207121.8 202884.1 175204.8 304658.4 133671.9 245694.8 430319.8 295756.5 175326.3 124528.1 307254 0 0 168805.1 239237.2 233254.3 286368.2 184839.5 505007.4 275270.9 211882.1 176142.9 265523.1 150560.8 374752.9 130447.1 312441.8 164701.9 185209.8 104538.1 344845.6 290983.7 441167.2 125701.2 294617.1 0 801177.8 448513.9 304041.9 1016061.1 210706.1 183230.6 204505.7 197199.8 268272.6 329534.6 185113.3 323277.1 363609.6 284085.7 231646.1 196416.8 285802.6 214791 176164.3 320079.5 206093.8 204295.5 165109.3 322188.5 0 0 199581.4 251362.5 213704.1 279132.7 197222.9 230581.9 340909.5 243927 171720 208926 0 187716.5 214494.1 178957.3 307266.7 262418.7 191462.6 300898.7 147766.3 0 0 414975.7 172510.9 300.0393_19.4 C03953;C04132;C04255;C16265 N-Acetylglucosamine 4-sulfate;N-Acetyl-D-glucosamine 4-sulfate;N-Acetyl-D-glucosamine 6-sulfate;N-Acetyl-D-galactosamine 6-sulfate;N-Acetylgalactosamine 4-sulfate M-H;M-H;M-H;M-H Multiple NA;InChIKey=MTDHILKWIRSIHB-QZABAPFNSA-N;NA;InChIKey=WHCJUIFHMJFEFZ-UIAUGNHASA-N 300.0393 19.4 3;3;3;3 300.0465_25.3 2480213.4 2687268.7 1712437.2 1957224.2 5724248.6 3009050.4 2891864.3 2602299.5 6885717 2779628.5 1816666.2 3004426.8 2425356.2 3513851.7 3001241.9 2386951.9 3074442.4 6657093.6 2322371.9 3065656 2950599.9 3857005.5 2553781.2 1770367.3 3304552.5 2832833.4 2497366 1515331.5 4351436.9 2547706.9 4393860.8 2995143.6 3393942.1 2921661.1 5180633 3599243.1 2894303.9 2679631.9 2995844.8 3755549.5 4256032 3223956.2 3151523.9 3157408.6 3894469.6 3046126.7 3200252.7 3252807.1 1997642.1 2200042.9 2752368.7 3751102.9 2028754.1 2288539.3 2289206.6 2249431.9 3453445.3 3710422.6 1832110.1 2538469.3 4062256.1 4276054.1 1938072.6 3638841.7 4280072.3 3989692 3878992 3983940.3 2636366.3 3448065 4778368.2 4427693.7 2951509 1822683 1578547.8 2435816.8 3389429.5 2677513.1 3231998 2279705.9 3071825.8 2578489.3 4041624 1494708.1 3859604.7 6032211.7 3455324.2 2172527.8 3534281.1 4429241.5 3196605.2 2087477.1 3197814.4 4223928.8 2742536 2416317.4 4521641.4 1431077.1 2740559.6 2929580.7 2896697.9 2497054.6 2433979.6 7935938.6 3104116.2 2283751.5 3336504.6 2815258.1 2805159.1 3118351.7 3430073.3 2683229.5 3651008.7 2844283.7 2705722.9 2587220.3 8449373.8 3196061 2572731.2 2681794.1 3466132.1 4161758.8 3400040.3 2297970.7 3159905.7 3004704.4 3897931 3135790.4 3813179.2 3148134.2 2849596.2 3288537.3 3782492.1 3244234.2 2975280 2874028.6 3131747.5 1777618.4 2773517.5 2524320.8 3223886.1 2846737 3449916.1 3096019.6 3419266 3167656.6 2062458.2 2039937.3 2655395.2 3383730.1 2468914 2515266.5 2333225.8 1985358.6 2762173.2 3601570 2964065.6 3563692.4 3040097.9 3238611.3 3598914.1 9044581.3 2268265.4 3152295.8 2951436.5 3068887.8 3227843.2 2997100.9 3177296.7 2863396.3 3337629.4 2492229.6 3147009.6 2422110.6 2333340.5 2538458.2 2929978.1 3029649 2983970.1 2477588.5 2799388.8 3165650.9 2888670.8 3272734.4 4142930.4 3602110 2927109.6 2514239 2597319.4 3707599.5 6319656.9 3341702.4 3367372.4 4694510.2 3202801.5 2220840.9 2037190.1 1703444.7 3385036.2 2366900.4 2059720.9 1132852.6 3629927.4 3331204.3 3078309 2249387.5 2618997.8 4229650.9 2434906 2657662.3 2352343.8 4126537.7 3968987.4 3883474.1 5270310.4 2589332.5 3487512.1 6016766.2 2236105.8 2447345.5 3641953.9 3281083.5 1209286.7 2021558.7 2114646.7 3740719.9 3792201.6 3230588.8 3447753.7 2960308.7 2851580.1 3154008.3 1626829.3 3341796.4 0 2461531.9 3202915.6 2986250.8 3609102.3 5023742.4 3895034 4494119.7 3630166.5 1544444.2 3613465.4 4551001.4 2306639.3 300.0465_25.3 C00357;C04256;C04257;C04501;C06376;C13719;C18055;C18060 N-Acetyl-D-glucosamine 6-phosphate;N-Acetyl-D-glucosamine 1-phosphate;N-Acetyl-D-mannosamine 6-phosphate;N-Acetylmannosamine 6-phosphate;N-Acetyl-alpha-D-glucosamine 1-phosphate;N-Acetyl-D-galactosamine 6-phosphate;Nocodazole;N-Acetyl-alpha-D-hexosamine 1-phosphate;N-Acetyl-alpha-D-galactosamine 1-phosphate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BRGMHAYQAZFZDJ-RTRLPJTCSA-N;InChIKey=FZLJPEPAYPUMMR-RTRLPJTCSA-N;InChIKey=BRGMHAYQAZFZDJ-UOLFYFMNSA-N;NA;NA;NA;NA;InChIKey=FZLJPEPAYPUMMR-UHKAZQGNNA-N 300.0465 25.3 3;3;3;3;3;3;3;3 300.0786_25.2 161752 0 0 0 0 0 0 3216531.1 2270062.5 0 821791.5 1803855.4 0 1577798.6 158598.2 1223913.8 3622424.9 3274244.6 979966.1 1500153.4 1375753 1049620.8 1426958.4 898099 2547715 1198674.9 0 2926394.2 1892878.8 0 0 1992247.4 0 1887792.3 0 0 662382.4 672666.6 0 1986412.3 805951.2 1777013.3 2197537.4 1305019.2 2549171 0 1766009.3 2410241.6 0 0 0 0 0 179008.1 2621090 128503.6 1282755.3 2952889.9 1805334.8 181111.5 0 2193229 1706425.3 0 138365.6 0 3951206.5 2732490.4 124956.6 131984.7 1645711.3 148690.1 400764.8 873849.6 0 0 3059976.9 124812.8 166736.3 2355431.8 3043554.9 774385.5 133640.4 1298718.4 0 0 0 721218.4 0 1594788.7 1244106.4 368164.1 724442.3 2125184.4 3052834.7 132903.3 0 0 0 0 0 0 219677.9 220301.2 2314050.2 250594.2 2593796.1 649548.4 542905.3 2998447.1 1644562.6 262335 1215815 1823411.6 0 0 223025.2 2830709.8 307804.5 1145326 1142149.5 0 931892.2 0 0 1107891.6 4023220.6 575109.6 2817166.7 2314599.9 1201762.9 1761800.5 1917109.8 219102.3 2401506.5 220986.3 954466.1 914832.9 276704.2 1316894.9 0 233556.7 1592364.2 823423.9 5846200.1 273504.6 0 1576277.9 0 0 328678.7 0 1779845 1635534.5 1740470.1 0 0 152147.5 1765598.3 825756.6 417940 2805173 0 1618430.5 0 1322119.6 1877257.6 932170.3 1784491.4 1302263.2 0 919447.4 1835582.4 0 0 1436389.9 0 3681452.1 0 0 0 742886.2 982792.4 0 0 0 0 3386207.3 1171011.3 0 2994255.7 90515.8 64959.4 0 4283571.2 621506.7 127034.3 0 0 0 0 0 0 0 253834 0 83690.8 3342729.6 3821313.4 0 196170.9 407172.4 2666137.5 1165340.9 2522019.3 1022239.1 0 930708 4657.5 837834 4265437.7 1847750.9 0 0 3373012.6 0 2305365.9 1816640.5 965056.2 0 1902450.6 0 2002512.6 1476838.3 0 926336.3 1135020 1679755.3 865284 0 2011202.2 1903095 0 104186.9 0 0 0 300.0786_25.2 C09339;C13716;C13751;C14597;C19219;C19220;C20122 (-)-Annonaine;Anonaine;Ro 19-4603;RO19-4603;Benzamil;23-Bis(p-methoxyphenyl)acrylonitrile;23-Di(4-methoxyphenyl)acrylonitrile;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M+Cl;M-H2O-H;M-H2O-H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=VZTUKBKUWSHDFM-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 300.0786 25.2 4;4;4;4;4;4;4 300.0799_179.8 468900 473616.9 0 0 0 370694 426517.9 408396.2 430244.7 467375.6 396090.7 429737.1 400487.4 365892 429166.3 414514.4 401047 394500.4 403268.9 424598.4 393850 436049.5 371797 389441.9 380860.1 176743.8 0 412104.2 408071.4 342381.2 378798.9 391460.7 377678.3 396449.9 367770 388636.6 393164.2 370021.2 275571.8 424280 424308.5 411358.6 335535.7 349841.6 465562.4 439627.1 283071.3 379529.8 0 389803 0 455303 0 288926.9 358877.6 375030.7 255280.2 433160.7 384399.8 478686.9 364495.6 304072.8 423626.3 393986.4 408943.6 360377.4 448164.3 402746.8 484962.1 385887.1 360682.6 348468.6 455952.6 386827.2 0 399006.4 422292.8 416518 365102 420546.7 402359.6 404266.6 422139.5 423421.4 371641.4 387215.7 436430.2 348503.8 403731.9 281339.8 413748.4 427532.1 379222.5 369312.9 439380.2 423439.2 335460.7 0 0 0 0 393444 330546.9 345526.6 391762.1 371398 326201.3 380013 443985.4 436436.7 247378.7 401194.6 259139.8 413755.8 455028.8 424112.5 352399.5 449485.5 399389.1 405263.2 364454.9 446286.9 389417.6 411858.6 439931.7 429912.3 404306.1 329663.2 424463.1 452332.8 391999.1 448540.2 396937.4 388281.4 379620.7 273510.8 408384.5 435082.9 443737.9 396483.5 406276.3 394005.7 380207.9 291172.8 425439.5 473525.7 0 413304 381441.1 0 341808.3 312207 399691.4 380294 445908.2 206980.6 351980.9 380248.4 395918.6 338185.5 357994 339954.3 376332.7 445495.3 358970.7 357715.8 425624.2 398288.5 415230 376450.4 403519.7 420304.7 469419.9 366164.4 419695.9 466348.1 426443.9 479192.2 342332.8 323032.8 409987.4 406820.9 367335.6 392326.7 426299.1 414417.7 360934.4 445904.2 461733.6 451293.5 411178.2 417328.6 428053.4 384993.7 378341.8 346612.7 447198 445876.2 353084.3 365824.7 364219.6 358042.8 452242.7 370704.2 364875.9 447929.6 360920.5 384002.6 442965.3 296587.5 329762.6 402774 419421.5 409952.6 399790.1 431378.5 434867.7 433100 444446.1 369279.1 425766.2 409250.1 0 353262 322822.5 454136.6 412451.5 415007.9 345001.4 420731.3 440415.3 0 421465.2 422387.1 371823.9 397886.4 419672.5 362286.9 227821.8 453073.9 434376.7 451839.1 407643.9 362637.1 427275.6 241046.1 411631.8 300.0799_179.8 C09339;C13716;C14597;C19219;C19220;C20122 (-)-Annonaine;Anonaine;Ro 19-4603;RO19-4603;23-Bis(p-methoxyphenyl)acrylonitrile;23-Di(4-methoxyphenyl)acrylonitrile;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M+Cl;M-H2O-H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=VZTUKBKUWSHDFM-UHFFFAOYNA-N;NA;NA;NA;NA;NA 300.0799 179.8 4;4;4;4;4;4 300.0802_295.6 698122 1177371.3 0 0 0 918547.2 649615.8 266207.7 1452131.2 755567.4 731050 440183.5 782403.8 595446.8 422628.8 669225.4 925026.5 86952.2 468507.3 588337.9 699516.5 655688.3 242664.7 551417.8 1125192.8 490822.7 0 1018946.4 509635.5 545655.2 462779.5 190532.6 545285 193411 482123.9 459229.1 1070533.5 1177131.6 446288.5 548779.1 775567 920505 1660945.7 201597 501022.7 811777.9 777387.2 459198.3 0 1309108.3 0 0 0 1049654.8 758934.2 835037.9 573622.7 200435.1 525744.9 996082.8 716445.4 363776.6 1685023.2 903168.5 704543.4 406294.9 519295.1 471136.1 1327532.2 659665.8 1414773.2 1057486 482737.8 970902.4 0 271583.9 1245104 498762.6 414627.8 578743.1 401809.2 257010.5 299699.2 406478.7 433359.4 408511.4 441311.5 458812.1 798876.5 867635.2 1354997.1 608436 452682 207123 367778.2 401901.4 692468.6 0 0 0 0 0 425129.2 245239.3 208192.6 717074.2 524939.2 551843.2 323893.8 1160763.5 922954.8 626083.9 536008.2 309065.4 974065.6 237326 1269212.7 200044.8 682637.8 1042327.5 547829.1 0 1584493.6 0 785507.7 75559 1448675.8 201165.3 913818.6 817748.8 761387.3 821821.6 496975.7 1461705.9 296998 730113.2 1436735.9 729871.7 432395.5 369972.4 830440.7 467088.4 371769.9 323793.2 275983 1106949.6 0 591981.3 512877.1 0 281915.2 279369.7 648203.8 306294.2 1342362.9 0 589858.5 1011945.3 288169.4 365265.3 824269.5 557785.8 1241250.2 217385.1 0 1104760.6 156385.6 956568.5 1136573.2 717620.5 0 266846.8 268220.9 0 0 827339.2 0 222394.1 0 685715.7 474763.2 461045.9 644045.9 312748.2 0 0 843810.4 1022833.5 1330209.1 0 653901.6 582261.2 532250.5 0 586233.7 1042359.8 1894352 0 0 0 0 0 693017.8 114139.6 1054545.5 294391.7 434559.7 331171.3 920357.1 529556 183346.5 198743.3 437234.9 959536.3 254968.2 635493.3 0 292661.9 383267.6 754308.8 677707.9 903124.8 0 0 818729.3 0 806246.9 574042.8 816879.1 1702061.3 636578.7 0 1266406.2 857116.8 296764 707858.8 0 1141945.2 210143 1004380.4 1862493.5 0 726578.5 550137.2 0 363243.1 1032673.1 300.0802_295.6 C09339;C13716;C14597;C19219;C19220;C20122 (-)-Annonaine;Anonaine;Ro 19-4603;RO19-4603;23-Bis(p-methoxyphenyl)acrylonitrile;23-Di(4-methoxyphenyl)acrylonitrile;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M+Cl;M-H2O-H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=VZTUKBKUWSHDFM-UHFFFAOYNA-N;NA;NA;NA;NA;NA 300.0802 295.6 4;4;4;4;4;4 300.1997_166.7 1740355.4 2364306.3 2514561.6 2551782.3 3067387.2 4690238.2 3613484.2 3038232.5 4704456.6 8841596.2 3967740.8 4079412.7 4030827.3 2307388.4 3919413.9 2434680.6 2502793 3660184.9 4683959.8 3077014.2 4385735.8 6864069.7 3375605.8 3390081.7 3024340.4 2771563.2 2705479.8 3503253.6 6326858.4 4100879.4 2848394.8 2992792.7 2761397.2 3738991.8 4334767.7 2561667.1 3634195.7 2967016.9 2185090.2 5396958.1 3766307.4 4494540.8 3967288.2 3133929.2 8873845.1 5793283.5 2676667.2 1992454.7 2547622.4 2455545.2 2879568.8 2567169.8 2563393.4 2540868 4533942.1 4558881.3 3915952.3 4078744.4 4025702.5 3159084.5 2242972.8 3479638.1 4401304.5 4820629.9 2437891.5 4520517.2 1858530.8 3022505.4 3797865.2 8120936.2 2712039.8 4784185.8 5307663.8 6845202.9 2618597.4 2634684.6 4216972 5111009.4 2614812.5 4228621.7 4845390.9 3994649.1 2198665.3 2522334.9 4651481.8 1809030.5 4671235.5 1740894.2 4122193.6 6273570 1541616.2 4712495.1 1184210.6 6585606.7 2415969.6 2940514.4 3545782.8 2454298.5 2422393.3 2786637.8 2023671.4 1779634.5 1764260.8 2742454.2 5034218.7 4118457.3 4725200.4 2899762 5275221.8 5305684.2 4894692.6 2342650.9 5394846.8 1898261.5 4071554.3 4837583.2 3429323.4 3680099.1 3137704.7 5716154 1683758.6 5238127.2 2792316.8 1883571.1 5031077 5387710.9 3056233.7 2067501.2 2989352.6 4635088.4 3673997.5 5530802.5 2774051.9 2773010.6 3172586.5 5674638.8 4119634.1 0 5996907.3 5848103.4 3111234.5 5811824.8 1731208.3 1741380 3792638.1 5593883.7 2335549.9 2292976.5 1940428 2513885.1 2378715 2222343.1 2366796.6 2677487.2 6372910.2 2649637.4 3083094.4 2547903 2164659.3 3068503.4 3936029.9 2676047 2742222 3845202.7 4730114.4 10810676.2 3884000.1 4100635 3463747.6 3377161.1 3419534.3 4751320.7 3226236.3 2354035.9 2200993.2 3823319.4 2830755.7 3002223.2 5777243.5 3412714.4 3995502.5 6713239.1 4088127.3 3872015.5 3582452 3973908.9 5911519.2 4304038.6 5722426.7 2490484.9 2457901.6 3625022.5 3154309.2 3841802 4757795.2 3440100.5 2985062.3 2977588 2629635.9 2187124.8 2023617.3 2036008.9 6691100.6 3506782.6 4205557.1 7751410 4233772.4 2697513.7 3641836.2 3217300.5 3210771.6 3241834.1 5102476.4 1930940 3568318.5 5028085.2 4054387.4 5164036.4 2681689.6 4326297.9 5213748.4 4239749.4 1914912.6 1887682.7 2965001.7 4610606 5013576.9 3593834.7 2940650.9 3115507.1 5610175.6 3737414.5 4216252.7 3212207.3 0 5243292.1 4353149.5 5930243.9 4465233.7 3126477.5 635315.8 2900938.9 4851269.3 2057299.4 1917243.1 2599117.5 2044205 300.1997_166.7 - - - - - 300.1997 166.7 4 300.2043_213.3 0 0 903731.3 0 1217079.3 652856.8 1377688.1 886812.8 712370.2 1013494.7 15858258.7 1325136.4 915691.5 1321172.6 4369620.6 1011298.8 1034261.2 1191893.7 1042448.6 1450116.7 2172926.7 8404370.8 1030052.5 18128752.1 902987 764612.3 0 12766216.2 810867.4 1995686.1 820753 947891.2 1235022.5 10055204 1343038.1 2871372.6 797393.4 4299376.2 1627859.1 1457590.7 673304.9 1002148 640388.6 948828.6 0 1942115.1 1424112.8 1382462.9 0 0 0 0 0 0 0 0 0 0 6443872.7 11950.2 0 10818399.6 320233 0 10376399.3 0 0 10057491.5 2535326.2 4526557.1 0 7291693.6 0 0 0 0 3832702.1 0 0 0 6452131.2 0 0 5502.3 0 0 0 0 0 0 11216485 0 10323293.2 1895004.6 0 0 0 0 0 0 0 122718 0 0 314855.4 0 0 0 0 0 4049137.4 1355272.5 0 0 0 2754446.3 544519.6 10973528.2 0 0 518431.1 320552.4 0 0 0 0 275725.9 5889035.6 220590.1 569752.6 9968643 679159 2633720.1 50663.9 0 16585847.7 5914980 4844887.6 303707.4 553477.6 168480.5 0 209567.6 3774510.1 0 0 0 0 0 0 0 0 795922 18343333.3 3285249.2 820750.8 1288697.1 1158190 862780.5 0 1623593.6 0 3410941.8 1892498.5 6618492.3 0 1091881.3 1077335.1 2606541.8 878272.1 2773631.4 10009676.3 1249146.6 0 0 0 0 9929965.7 0 887738.1 1175198.4 0 1106749.9 0 1517306.8 1252451.1 3973088.1 1403176.6 1369074.5 1318516.7 1552002 1295664 1909778.9 1111512.4 1229789.2 920131.8 0 0 0 0 0 0 0 4462070.6 3358270.4 801744.1 757430.1 19749971.3 0 6117483.8 684505 698494.4 964037.3 826936.9 628189.7 8809454.2 0 10858707.2 881158.3 0 715413.7 797604.5 0 0 625412.5 0 7227022.9 708051.9 902088.5 849469.7 0 1205452.2 2013408.3 5167821.9 0 803715.2 801733.6 1113855.2 784546.9 766453.6 666977 697560.6 1162633.1 0 0 0 0 300.2043_213.3 C00777;C07058;C09188;C12078;C14489;C14652;C14684;C14925;C15263;C15307;C15353;C15493;C16683;C18195;C18196;C20428;C20429 Retinoate;Retinoic acid;Vitamin A acid;all-trans-Retinoate;Acide retinoique (French) (DSL);Tretinoine (French) (EINECS);37-Dimethyl-9-(266-trimethyl-1-cyclohexene-1-yl)-2468-nonatetraenoic acid (ECL);(all-E)-37-Dimethyl-9-(266-trimethyl-1-cyclohexen-1-yl)-2468-nonatetraenoic acid;beta-Retinoic acid;AGN 100335;all-(E)-Retinoic acid;all-trans-beta-Retinoic acid;all-trans-Retinoic acid;all-trans-Tretinoin;all-trans-Vitamin A acid;Ro 1-5488;trans-Retinoic acid;Tretin M;all-trans-Vitamin A1 acid;13-cis-Retinoic acid;Spruceanol;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;19-Norprogesterone;19-Norpregn-4-ene-320-dione;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;17beta-Hydroxy-2-methylandrost-14-dien-3-one;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;9-cis-Retinoic acid;4-Oxoretinol;(3R)-11-cis-3-Hydroxyretinal;(3R)-all-trans-3-Hydroxyretinal;(3S)-11-cis-3-Hydroxyretinal;(3S)-all-trans-3-Hydroxyretinal M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N;InChIKey=PLIUCYCUYQIBDZ-RMWYGNQTSA-N;NA;NA;NA;NA 300.2043 213.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 300.226_231.4 51308414.6 25704403.8 33984292.1 34027637.2 52688500.6 27742430.3 14470437 17586791.7 30473562.1 106251874.1 46096176.9 20958881.1 43571035.7 21792735.1 34515173.5 48883910.8 43632919.5 78924029.1 51416865.9 117259219.1 185843864.2 44919042.9 14570389.4 32201299.5 56986767.3 42348878.9 39718024.3 37716510.5 50563621.7 61910227 59761041.3 29576393.7 95833427.1 75733149 22538026.5 50150131.9 63595216 50407106.7 10231217.8 61248448 7088174.4 31588159.8 91677299.8 61829104.6 53579438.6 18387156.1 82216026.6 16512864.8 36767185.3 35988490.2 27775705.9 27909679.7 53153222.5 49317666.6 21864111.3 39752447.4 115921472.4 86796387.6 26974364.2 50800798 50871404.5 62338837.4 26595525.3 23081362.9 38557573.4 94657703.5 9343937.9 25078319.9 66113151.1 109274586.4 56953807 106314549.7 20194418.3 74907070.5 46889769.1 46617860.9 12001418.9 18469354.2 58728636.6 95727078 46347975 41315197.6 51135498 21129129 31406743 4169588.7 45740818.8 8080309.9 48100815.6 49825355.1 9095209.3 40167295 34636439.3 32854356.2 43087584.7 42889197.3 145651722 41452219.7 41398169.4 23012496.6 26128787.2 39371466.9 38822551.3 18970631.7 165327257.2 49569406.8 59042782.6 44709835.7 111692274.9 102322105.6 20550642.5 30568345 49690813.8 32322372.1 119305209.8 24802875.6 73452716.1 34683067.8 62500027.8 45832190 9428633.6 61702546.3 55356659.7 38735470.4 85305342.6 84255986.4 32183356.9 33771761 41327840 42822791.1 14365903.1 106947264.8 68386269.9 47508901.9 27231524.6 29444036.1 36449551.1 19359669.4 44466971.4 71480683.8 19475542.1 49978498.6 11206084.4 11617914.8 33719554.1 57654967.7 46631744.8 45479656.2 27848718.1 27498427.6 44990008.7 43053276.8 15876011.3 13552702.8 73513138.8 18234501.1 61620100.6 43792107.4 41233296.5 89943745.4 25859131 14001765 41213752.4 113571777.7 46563604.7 75999112.6 97248123 93818381 32262711.1 41308882.9 54034153.5 8295085.2 20151978.2 46836755.7 46134337.6 13942227.5 128245531.9 30434553.2 100882194.7 33363151.6 52000845.1 21455831.4 33544508.4 70749335 79565687.2 35000405.4 28691415.6 16422454.7 15734904.7 57559894.1 477530.3 27620250.3 55091011.1 94019980.2 84441511.7 17349798.7 65926863.5 42418279.5 24990941.1 23774168.5 40770537.1 40844031 61971498.1 74299049.8 20444418.1 27528926 79424175.3 20932781.8 14074291.4 78885919.9 26183042.5 31755165.6 60406972.7 22483809.2 61065219.1 41177509.8 127467535.4 45484976 38194272.9 42392398.7 126685085.9 69670035.4 37270642.4 37469665.5 66913326 45480604.8 35040820.3 22175239 95896213.4 13987904 96092189.5 35389517 32325651.3 57155816.6 5446608.2 61195898.7 0 55495478.6 82162800.6 65182879.7 0 87141946.5 26103068.8 38918497.3 38778416.1 19224324 40742248.2 300.226_231.4 - - - - - 300.226 231.4 4 300.2623_208.5 2249926.8 675176.6 1224262.3 957424.6 914275.2 1381830.3 606838.9 586855.8 1930101.7 3858030.2 2955355.4 9961704.1 595249.1 0 1166804.6 326600.1 24268692.6 45256293.6 4440185.9 72549639.6 4345160.3 2054774.1 498984.1 574922.3 1175349.4 1655570.1 1823258.4 3609848.1 1567156.8 37107322.5 3045425.1 743620.2 2424334.7 42565723 0 1538111.3 1673901.5 28074009.9 101285 35380196.7 0 52703.4 3634265.2 34793314.3 2447806.1 566362.7 1035910.7 331793.9 1256481.5 761501.6 1321236.1 1725092 41968079.3 2506738.8 3052498.2 469390.7 42930574.9 2696413.6 1287919.8 41638263 1855284.8 26769163.2 731444.3 2029621.7 1928409.9 35593891 332265.7 514535.9 26381541.7 2283920.7 3449158.9 78884226.4 10664295.6 799417.1 20253495.8 2081385.3 438050.4 652858.6 962348.5 2170242.4 906935.9 1682083.1 1546933.8 584494.6 177130.9 0 635702.3 0 1968774.5 774211.1 733225 0 1276831 164012.4 940579.5 763470.1 2777457.1 1408931 1528037.7 1028706 2513830.4 10375501.9 10680241.1 2444326.2 111173390.5 2012895.4 15364889.2 11708881.9 27567058.9 25710891.1 2501283.6 3172433.7 13083995.2 2312769.3 3538693.7 2320964.3 3895320.3 2585537.5 16150747 2596834.9 1691834.9 2987135.2 14500709.3 2776816.1 2427774.9 38669255.7 2402447.5 2626537 2323797.4 2213392.1 2256994.6 4787061.4 3200801.3 3275375.8 2545446.8 2513026.1 2437581.5 1652327.8 2575194.5 18937316.1 2191486.7 2946094.3 1872041.2 2100652.4 2598536.8 2741768.4 12630192.5 3421039.7 2840418.9 779100.8 1917026 23220276.9 0 0 55305272.4 917962.5 32290662.4 980194.8 22318333.6 46740472.5 454931.3 906821 1558518.1 59368373.4 1880240 3139584.4 2229554.6 2755167.2 5204635 410525.3 1515870.4 151767.5 0 1918385.7 24672557.4 131833.7 5491358.2 667975.2 2435743.8 1349892.5 6929900.4 484230.5 780490 2589813.1 41499902.6 1942090.3 1455383.4 497474.6 51610.5 4221617.7 0 1294636.9 1969777.3 3435985.4 3934306.1 789826.6 3856606 1835141.1 1063000.1 4015305.4 5406145.9 5129483.2 5933331.8 7369947.9 3112728.2 3164245.3 5575818.3 3335484.4 3410788.2 5526940.1 5601926 9030317.8 4381561.9 5339245.9 2953516.9 2234373.1 15065525.2 1985183.9 3108014 5386291.9 5870501 5208240 4710700.9 5121146.7 6774744 7678981.4 35525058.2 1368834.1 6635213.8 2676865.4 3715433.8 6092402.8 3808861.2 49773463.2 2536835.1 50665894.2 887485.5 8747991.2 5179122.3 8995743.7 2610999.3 7906781.8 3799771.3 4856904.5 4568851.4 3593522.4 6168413.3 300.2623_208.5 - - - - - 300.2623 208.5 4 300.7484_29.1 1676051.2 21220045.7 14559533.1 15662814.6 1951544 1874020.2 2155003.6 1875940.7 2121200.8 2247130.3 2329341.9 1774859.8 1523805.4 1927130 1877875.3 1832409.7 2090359.9 1974531.7 2114063 2076287.3 1882466.2 2134510.6 1813427.1 1890711.4 2116887.4 15274921.7 14011333.3 9088132.4 1598196.8 2216217.4 2002751.4 2193079.6 2846248 2069339.7 1069211.3 2274205.1 2095332 2410799.4 2547248.3 1643125 1364424.7 1988351.1 2239511.2 1909986.9 1590765.9 1739898.9 1516311.4 1904000.1 17574463.7 17398124.9 21201668.7 19489972.1 11471592.7 10619304 1808374.8 1913566.7 1746068.4 2238570.2 1601447.5 1799045.1 1766896.9 1767020.6 2595898.4 1630166.7 1828793.5 1500077.1 1911066 2237691.8 890883.7 1790795.9 2139610 3579328.8 1813589.8 1668929.5 13223490.4 12038828.2 1215861.5 1749372.7 1750607.4 1740815.4 2153271 1807014.1 1113357.8 1835599.4 1506458.7 2224460.1 1908107.3 1257414.2 1923912.6 5172247.9 2232145.8 2125746.6 13270099.4 2326804.3 2084780.6 1784746.7 3201379.9 16745816.5 15990202.1 23768564.2 20162757.2 14473155.9 14017114 1771815.5 1623547.6 1679664.1 1520963.8 2707727 1935729.4 1832553.7 1733950.3 2385813.6 2210242.6 2614641.7 1786280.7 1894535.2 2040987.1 2128540.8 2397117.7 2203636.3 1921362.2 2201829.1 2255373 18725652.2 1755400.5 2174309.7 1995792.2 2259553.4 1975174.5 2106103 2602919.4 2827622.8 2178242.5 2355688.7 2564255.2 2224316.5 2014109.7 0 2201386.4 1964310 1979381.3 1876520.4 2318430 2078372.5 2718626.3 1841902.5 18204676.5 17999750.6 20862496.4 18365906.5 16423789.7 16953395.6 3070674.9 1894572 1907128.4 1697192.6 2360016.2 2407388.6 4637772.8 1814016.6 1790016.8 2180774.4 2160673.4 2245913.5 2084660.2 1213540 1946728.5 1853964.9 1964182.4 1467949.8 1665948.2 1649236.2 2030375.5 13382679.7 17458499.1 1696207.8 1791898.3 1664903.7 1861483 2198854.4 2054099.4 1838216.4 1493647.7 2095264.2 2179347.3 2176818.8 1786262.3 2335985.4 2045128.9 1905702.3 1758663.5 1648565.3 2029481.1 1922110.8 1891674.2 1937056.8 19511872.9 19113711.6 17244541.3 19024564.9 14892641.3 12717085.5 1573725.7 1719917.7 1617708.3 1684947.2 1972148.7 1555620 1857519.7 1315682.2 1845891.2 3066946.8 3252728.3 1540609.9 1335043.6 2122447.6 1912613.3 1290549.6 2195529.6 1638037.2 1737136.9 1866727.4 11249057.1 10983192.3 1235500.5 1814822.9 1766714.5 3250731.6 1712303.5 1431178.7 3533595.8 8772038.4 1868230.8 1791409.4 0 1678020.1 1976135.4 1919494.3 1965436.7 1969483.1 1652622 2089509.2 1589956.8 16969922.6 16565881.9 25343439.5 1768552.4 300.7484_29.1 - - - - - 300.7484 29.1 4 300.8375_68.3 0 0 0 0 0 0 220998.5 193104.1 0 0 0 0 592264.6 233420.4 132478.7 394351.5 347439.1 287834.5 194381.6 133841.5 312195 110367.1 409783.6 219123.8 868411.2 0 0 304535.6 0 421445.9 252105.6 263840.5 127992.2 221960.2 0 125706 0 311995.4 232774.4 479854.7 685340.3 0 174773 90577.7 0 141078.5 104999.6 0 0 0 0 0 0 0 0 362246.4 1338674.1 399729.5 225542.4 255908.6 209640.9 368433.5 262798.5 217182.7 0 0 0 206210 267533.3 205760.3 206714.6 0 0 0 0 0 294638.6 233060.2 303403.6 229479.4 212008.4 215768.1 277770 228446 269305.3 223249.3 241397.6 282614.3 277408.6 299224.7 272201.1 234102 0 226788.8 211412.5 346700.7 186354 0 0 0 0 0 0 540314.3 108940.1 1181778.7 166605.4 156656.3 0 327484.8 479588.8 389855.2 93400.5 319996.2 197458.3 0 231714.6 220960.8 527334.1 215761 0 313603.8 363236.8 0 351627.2 391166.9 463149.4 220483.4 189258.4 194438.4 256021.1 294417.2 189381.7 0 221535.9 196840.4 193114.1 0 154688.3 278205.5 192681.3 172710.8 171969.7 274205.9 260559.8 381153.9 0 0 0 0 0 0 301496.4 222395.7 0 160689.7 335239.8 148617.6 181335.1 231215.5 156680.7 346983.9 424407.5 436750.8 492303.1 518348.2 52706.6 239676.4 292427.1 723767.7 24067.1 383116.7 236354 0 0 212328.4 445539.8 169318.5 420858.1 76293.6 0 344339.3 202136.2 200289 0 0 270343.9 211354.6 471684.4 47775 363012.8 210590.5 0 167368.1 602094.8 229242.1 0 0 0 0 0 0 85952.3 51654.7 142335.8 301555.1 408726.9 438056.2 164422.9 164839.9 359694.5 194646.2 0 441965.9 216159.8 256168.2 323042.7 142819.6 221066.9 0 0 600054.8 0 0 448277.5 218029.2 621590.6 198551 436128.9 456215 188483.7 0 227401 547101.2 0 125416.8 443003.8 193801 119648.8 266739.6 310618.1 361284 349777.9 0 0 0 0 300.8375_68.3 - - - - - 300.8375 68.3 4 300.8844_23.9 15809276.8 5796307.8 10891300.2 10475701.6 15736627.3 17442282.4 18362025.4 18051235.3 17503096.3 16320257.5 20079502.1 20706416.2 19838066.6 17838337.5 18874854.6 20537998.5 18405175.1 14919200.7 18380196.2 17367174.7 20794367.9 17396106.5 18830140.6 19896423.8 19674675.4 11192862.5 10461490.7 15087057 19767669.3 18473947.3 18130759.2 18647421.6 19119361.6 17973251.6 16798734 18484551.1 18432293.4 19113774.7 17839672.1 21953787.5 24439402.2 19025825.4 22240718.8 21923689.3 17304156 18035937.8 18231779 17687399.1 11497560.4 10847012.5 5515624.1 6609379.2 10197293.2 9145124.8 20384900.2 20685493.7 20229331 21263898.8 20366553.1 19652252.3 19006174 16866596.8 22769894.6 18293154.5 16995322.8 18863846.9 18951666.2 16487778.9 18111341.4 19024994.3 17454821.1 20804332.8 18313201.4 20335271.9 8969973.5 9555390.1 20049446.4 19988316.1 19558673.8 18834583 19795431 20745401 18298107.7 17023924.1 19194121.7 17929708.2 18404874.9 19614193.5 16238452.9 19224432.9 18702424.6 16430795.1 15014645 18691116 18674859.8 18330490.1 17484918.2 10690944.7 10515310.3 6756269.3 8407126.3 11226509.1 11098028.3 18658660.3 18994266.4 19016025.8 19941414.4 20075516.9 17403804.6 16926358.3 20499278.8 20728992.1 18094075.7 18883264.3 17716366.8 21213454.2 20463803.2 21594326.8 19254535.8 18055053.2 18218216 19164012.1 20415387.2 12646475.5 18958554 18082006.8 16559739 17694976.3 18485239.8 16036354.3 18143738.6 18070150.2 19616372 19611478.9 18675550.3 17199480.3 17606625.2 11306420.6 18585332.7 17782169.9 19040153.5 20328699.9 18492168.7 18287345.5 18790624.3 21516682.5 11608826.5 12121776.9 7647415.5 5954216.1 10676758.5 11228806.1 18669382 20186451.6 14023191.4 19520875.8 20141674.6 17873479.7 16638115.4 18498935.9 17415138.5 18706495.9 21412681.9 18871721.2 20346603.8 11320732.6 18956839.4 19922224.6 20551956.2 20400006 18641913.6 21468893.3 19020876 12590815.7 11104069.9 22326648 20164331.9 19145877.1 18621949.2 19428064.7 18468609.1 18283672.7 18634822.4 19274934.3 16877120.9 16962434.8 17627500.7 16897546.6 19221660.2 19877865.8 19257294.6 20147022.7 17493818 18376400.1 19343721 18412937.6 11105261.4 7052158.4 6870776.6 6812188.8 11580777.3 11024252.1 20579156.1 18518365.2 19560350.6 18210558.1 17461050.2 19822589 20144708.1 19977635.1 19676308.6 20363979.8 17827069.8 18387255.4 19068970.6 20022422.2 19193756.5 19279888.8 19710091.6 19821909.4 21724209.9 18654848.8 11311122.2 10945300 19798048.6 18293501.8 18912975.7 18330485.1 20195528.4 17914235.3 20433447.7 14984611.3 18862402.8 19331291.3 5535726.4 18805152.4 18214655.7 18129972.3 19949732.8 19447984 19003178.2 18297671.6 17760861 11721327 11534732 7091126.3 18541911.7 300.8844_23.9 - - - - - 300.8844 23.9 4 300.912_101.1 387171.8 0 0 0 119994.4 0 0 0 0 0 0 0 233350.6 159690.3 0 0 185228.4 224121.1 0 193286 0 396645.4 0 0 0 0 0 253487.6 0 174901.6 216437.5 0 0 0 248982.9 342598.3 0 0 0 0 0 294894.8 0 0 0 390536.2 233134.4 399776.1 354373.7 256952.3 365389.7 0 0 0 0 0 0 0 0 0 0 211915.8 0 0 0 0 0 0 432277.1 0 363085.3 0 0 0 245641.6 0 0 0 0 0 0 0 188680.9 0 246022.4 0 221822.3 0 131826 0 0 0 272875.8 0 416876.4 335057.5 0 119081.3 266982.3 297299.6 183278.8 180223.3 240012.5 0 0 0 0 0 0 0 0 0 286192.7 0 0 0 152600.2 0 0 317310.2 66339.3 0 0 0 292992.7 342508.8 213019.8 350151.7 280609.4 160239.4 314139.1 304432.6 0 0 259123.3 341234.4 348430.2 505598.5 175448.2 299439.7 213851.2 0 0 101632 0 316267.2 251847.4 0 0 197114.7 147368.9 251302.8 203963 0 0 152608.4 251396.2 68676.9 121626.6 192032.4 355628 25227.9 384633 349648.2 84911.1 339651.5 331413.8 468456.2 0 0 334192.1 186371.6 403044.4 333755.9 285527.7 0 262013.5 348084.1 139499.7 247213.3 476202.2 171855.6 463441.2 487448.6 427103.5 286884.4 436874.7 450822.5 81520.5 216840 438057.3 318289.3 274317.3 171512.7 447226.1 325174.6 173609.9 584733.6 344095.4 147716.3 131062 158054.9 204619.1 270488.6 187022.6 188019.3 132467.6 318220.4 357631.3 311957.2 122517.9 364861.9 363036.1 349732.5 343534.4 314790.8 198649.7 330552.4 192250.5 301454.8 307306 265235.7 198951.1 170458.9 268590.5 226484 298903.7 322495.5 398020.5 179174.2 333070.1 226723 401725.3 429306.5 1036869.9 273842.3 325620.3 265118.5 210995.6 426199.5 130748 324198.7 266442.7 274229.1 233266.6 316522.5 460436 300.912_101.1 - - - - - 300.912 101.1 4 300.931_30.5 351070.8 7349844.2 1191327.5 1730243.7 286755.8 0 0 684712.6 0 0 0 756970.2 0 0 1981767.6 286194.2 1283791.9 3354779.8 1619706.3 0 707748.4 2196170.2 0 0 0 1683031.3 2894953.4 273912.4 356892.5 0 0 0 0 0 1304789.8 482952.8 0 0 0 1288980.5 298592.6 0 0 1326079.4 693547.6 0 0 343568.3 1777484.5 2393017.7 6251205.9 7533277.8 933671.2 1263724 414784.6 344017.7 919144.9 499270.2 0 467761.8 0 423796.1 0 1925180.9 451183.8 510043.2 2352612.8 595245.5 2455499.2 564105 0 996764.2 0 1506784.8 2466200.2 4005497.9 545961.7 426054.3 1034917 388603.6 0 0 0 298202.8 0 0 2877441.5 1091739 0 1429860 1013948.9 0 1894691.2 0 0 1557159.3 917229.7 2861898 1474545 7113592.6 5125724.4 1433144.9 1767171.1 303620.2 468966.6 288905.7 424462.6 725322 388607.4 779834.8 0 0 2635635.3 0 0 0 0 0 0 1831901.2 0 775160.2 951095.6 0 787719.6 0 518883.4 0 0 0 0 0 0 5868403.9 0 0 0 302680.5 0 0 2292016 0 0 0 0 0 1591133.3 1507617.2 6657346.1 3363663.3 0 0 364615.6 0 0 0 0 0 6244026.7 0 0 0 0 0 720943.1 1411229.2 27171.9 0 23011.7 0 0 0 0 1955297 0 1705957.9 0 996314.6 0 0 0 1923193.4 870085.2 0 2112937.2 0 0 5903210.1 0 0 0 0 2216080 2811357.3 0 0 0 1874866.4 3648026.6 6534583.2 1059569.3 1107015.4 0 0 0 1698152.2 0 143836.4 1611433.9 0 182402.7 178926 256509.9 0 0 0 132671.8 3702525.3 2315086.6 2136290.1 0 288467.4 133405.1 2284055.1 155488 823673.7 3970839.7 2979939.2 0 0 610977.7 0 0 0 0 0 3682161.3 0 0 1266342.9 0 0 0 128004.1 1476064.4 5371776.9 0 300.931_30.5 - - - - - 300.931 30.5 4 300.953_116.3 868008.8 686315.1 0 469992.8 364931.3 593052.9 349483.4 366037.3 168449.5 1030357.6 584319.9 501012.2 935528.4 210089.6 681393.5 345887.2 464693.5 716816.8 251098.5 539162 239663.9 528065.7 537589.6 138494.8 728434.2 363071.5 404022.3 331492.1 637717.3 606508.4 354876.3 646204.9 544659.7 193848 268589 343001.3 884217.9 521732.3 500115 1106118.2 962705.7 379753.1 814408 294053.7 958510.5 1057189.7 724104.4 399079.7 354755.5 605471.2 901901.1 712700.6 469657.2 195371.9 665968.6 630587.6 186710 571329.2 1232054.2 252696 1170376.1 678840.8 453467.3 288016.3 577509.1 272590.4 477449.6 477800.6 248326.1 511675.1 633827.2 378408.6 321321 529968 1011148.4 688438.2 637352.8 291452.5 351482.5 727955.6 898831.3 1279636.8 721578.3 771292.9 874949.8 516208.5 756458.2 491971.7 513148.4 228132.9 361386 401863.1 632147.2 329983.8 652785.8 343451.1 640699 262917.9 294264.6 478228.5 406471.8 375269.3 266155 996543.8 613298.2 589673.2 246966.9 426445.6 464211.6 494535.1 571778 878919.6 774009 511071.8 484817 732499.4 597725.3 448044.8 739897 373844 220185.3 800818.7 158837.4 317683 1279077.7 488715.3 962222.3 937642.3 762436.6 629399 622540.6 537584.2 428720.5 1060638.3 612283.6 584563.4 506302.7 308302.7 319916.7 399300.6 282482.4 356587.5 273750.3 516808.4 631071.6 740945.4 243045.6 187886.7 379985.5 842864.5 240416.2 446733.9 270082.3 219486.6 834452.9 674551.3 906455 557859.7 290602.9 539377.1 506099 562785.3 283513.2 653856.2 906316.9 528508.9 833699.8 538690.2 253710.1 374665.2 495620.3 876029.5 627669.9 271160 396982 641259.2 667070.8 997655 388874.4 258464.7 958711.6 418836.9 332441.9 291926.8 317118.2 677628.2 201800.4 1241680.5 870059.2 639681.7 315394.2 541443.2 356875.6 824708.8 1045230.2 354007.2 455465.5 299524.8 368383.3 297101.5 252577.2 408023.2 814912.7 369006.6 1040889.5 817176.1 241193.6 346171.9 989142.7 589885.4 946725.3 708971.9 519157.7 519108.9 964973.3 332803.5 888001 515663.2 219329 458431.5 862509.7 305052.3 335972 316847.4 338051.5 646023.7 342341.4 348204.6 259773 1005002.6 523960.6 505470.2 895456.9 459965.2 789153.9 286628.7 367126 765385.5 1055623.4 433975.7 888779.5 230123.8 309034 381308.3 395190.4 442109.6 682860.3 300.953_116.3 C14431 Methidathion M-H Multiple NA 300.953 116.3 3 300.953_175.1 981298.6 619164.6 557347.6 537806.7 766160.4 1005668.2 796802.1 1046535.1 975903.6 1004234.9 434925.2 813738.6 1141223 987042.7 898736.3 923888.5 903007.3 916784.5 899249.2 1062621 851383 1036665.7 1011181.5 997026.9 787108.5 583002 514685 893050.6 744038.7 895781.2 709822.4 968275.6 640844.8 942874.2 827783.7 683580.8 976064.6 933885.5 1103056.3 1402543.1 1347716.4 1311812.4 1264464.8 1316500 1259369.5 1213171.4 944280.3 1163888.5 836002.3 688217.9 1009351.8 818422.3 260811 385244.2 967975 975792.5 1069424.6 1019152.7 1139972.3 838860.9 1080618.7 555249.9 968034.5 665546.6 958619.8 872700.5 931079.8 939724.9 621948.9 949891.9 844542.1 804585.5 704225.2 1239663.5 902235.7 605618.2 1188596.3 1192341.9 1196191.6 1122697.4 1223276.9 1009654.9 1145081.2 1201486.6 796009.1 1105179.3 1096623.6 1205555.5 702859.8 1126529.9 998536.2 1042363.9 809889.2 1169295.4 1054330.3 1081115.6 1106489.8 789228.7 725898.1 864445.2 894437.5 770020.4 707370.7 1326702 894766.5 1354429.6 1089161.2 1150059 1096232.2 538135.4 1135016.5 1062113.9 1201607.8 986951.5 743860.2 1135468.3 791837.8 756755.2 826083.1 1117532.4 1098867.7 707151.1 1055176 606177 1060065.6 1104989.4 1246438.1 1174756.4 1238197.5 991637.9 956041.5 730249.2 812680.5 728992.2 581247.6 806633.4 1059900.6 1039132.1 787014.9 864338.9 1076446.8 697591.1 929907.8 948997.9 502903.7 946140.6 654640 439311.7 624711.5 1018584.1 563054.5 751689.4 907637.9 947121.9 1294855.1 937357.6 1342411.5 1362872.4 893911.8 533124.8 1182952.7 1167228.7 1231111.4 1128324.4 978670.4 1061916.8 1073004.1 809226.5 972606.5 838974.9 661951.5 855792.2 1128855 588348.7 556831.7 1031190.6 1036162.6 569404.6 759740.3 811665.8 889011.2 783618.2 1029827.5 1182563.2 962970.7 835570.5 1095950.1 741953.9 789955.7 962509.5 1003288.1 840582.5 992409.9 758715.6 1122868.1 1046200.4 474120 667411.9 688905.1 698656.5 567339 659871.2 581142.4 1055956 935943.4 857196.4 926936.3 1314633.8 746991.5 1436642.2 1132312.9 1382706.5 1162551.3 920733.7 947388.9 1249445.9 1153515.2 937840.4 1020541.6 972836.5 942808.8 1243629.3 709142.6 754073.4 944691.1 874256.3 867386.3 854813.2 1002315.2 604431.4 1157095.2 547540.9 812213.1 1016689.7 1130217.3 813501 1024106.2 1094323 1059519.1 746290.1 683134 809937.2 798013.2 696212 624964.2 709465.4 728129.5 300.953_175.1 C14431 Methidathion M-H Multiple NA 300.953 175.1 3 300.9839_19 0 0 0 0 698383.8 867593.8 0 169732.8 171778.8 2155702.7 182254.9 188539.5 686442.6 0 321714.5 996600.1 171979.2 166689.3 1461632.7 179758.2 176464.3 168462 935759.8 194345.8 185460.2 155783.1 1753054.9 1398634.4 206130.6 993004.6 752360 154955.4 179585.4 1663277.2 0 1018954.2 225528.7 0 631582.4 156448.6 762832.6 0 139958.4 176860.7 4162478.9 785329.9 1078661.1 881231.5 926266.5 1195956.5 1501093.2 580502.5 0 0 37242.9 357858.5 639360.9 454836 49614.6 199177.2 334427.1 775375.4 1730900.7 917314.3 478260 731662.8 68727 2107587 100508 1272320 60736.1 31056.5 421366.9 1025138.9 1314339 0 45448 1305072.9 17141 957306.5 2130507.5 44292.4 39979.2 84242.3 1437545.9 559927.6 40491.6 292908.5 795332.6 1389625.6 1201653.8 469976.3 328561.1 251626.6 888514.3 2399457.3 397459.5 3921828.9 1208838.3 511231 3055727.1 747972.1 1871023.4 132928 352238.1 2752409 782465.7 78522.4 280569.5 726247.4 948408.2 832521 2247856.5 473013.9 2513237.2 263485.5 0 106271.6 2107181.9 260971.8 71990.8 952457.5 1035471.5 0 156730.5 81285.8 380097.7 401917.2 350854.1 275878.2 738372.3 1121156.3 276957.6 1660772.4 86663.2 239937.8 125613.1 0 1908190.7 129793 1063240 295804.7 967042.1 185459.9 1339908.4 83764.6 0 0 0 178182.6 0 1561782.1 1582888.1 1404880.6 428106.8 1295842.6 427272.5 106432.8 1565009.2 552432.1 0 523372.7 123843 673693.3 597741.3 859039.3 116446.9 235660.5 895648 1396283.6 387448.1 650385.3 120054.5 761534.4 0 154702.9 184307 148279.8 3679648.8 152631.3 1720993.3 1042976.8 1768312.2 0 89775.2 98587 2491877.8 116160.9 624542.5 538767.4 106616.2 138188.9 986238.9 136428 232291.1 314154.5 1342074.1 0 0 1983611 427787.1 0 1584743.5 0 571428.6 477749.7 582991.3 426998.8 766854.8 578064.2 1857683 519069.5 243291.4 91633.2 910712.2 167394.4 152349.1 2596881.9 286759.8 133581.4 577814.4 194899.6 0 0 585277.7 718700.8 146675.6 144848.4 126495.3 168101.4 970645.6 0 797450.8 678086.5 0 1009177.5 994402.8 1490719.8 2554826.7 188955.8 121403.3 0 130557.2 226158 3317741.6 0 123625.4 300.9839_19 - - - - - 300.9839 19 4 301.0665_61.1 0 0 0 0 189087.4 310808.9 316640.2 178359.3 549411 796039 499552.1 268526.1 181301.3 0 271206.5 181447.3 218587.5 284432.7 688204.5 351913.2 864098 250169.4 301643.5 319747.6 211116.6 0 0 526827.6 206317.7 449589.3 233956.5 208864.3 829866.6 912410.9 0 781116.7 284394.3 190603.3 0 310616.8 574273.8 387707.9 281399.9 303708.6 1466613 468488.4 266979.7 112436.9 0 0 186204.9 0 103404.9 0 587975.7 286920.9 0 496979.5 1064925.1 255095.6 392358.1 183887.7 182833.8 565074.7 440954.7 776520 130681.1 500979.7 1035057.8 1033089.4 0 240858.9 341650.2 273908.5 0 0 230828.3 422214.9 315639.2 185719 941389.8 234705.8 264074.9 325700.5 531062.3 107722.1 472171.1 376009.7 245505 794260.2 326905.2 902897.2 243740.4 237184.4 181055 141310.8 322704.1 0 89100.7 0 0 57743.2 91321.4 657664.5 0 546015.7 444448.9 51710.2 569072.3 423059 534902.6 160647.2 0 167220 978705.8 243430.9 0 477042.5 32807.1 458743.4 0 670885.7 275920.6 0 511389.7 412617.4 366958.2 202072 661662.9 323273.1 88399.8 1005489.8 668540.4 228956.4 98198.5 1179729.8 409664.8 0 624521.1 502547.3 351341.3 433103.4 0 340997.7 163292.8 476316.1 0 122941.1 0 268127.3 0 244286.9 0 498372.9 1736468.2 286072.2 320172.2 464917 365068.5 191094.5 215861.8 559334.2 258084.8 617582.2 631131.8 0 979616 437789.3 276921.9 313574.8 535883.8 235889.8 225470.3 0 0 173040.4 0 176076.6 0 334679.1 268334.3 0 444192.2 0 274130.8 253645 491591.4 257961.2 290168.1 299577 483800.2 232844.1 0 0 455589.7 305939.6 0 0 518899.9 265914.1 0 0 0 273574.3 442924.3 210939.2 409434.1 532658 737433.5 773312.3 538575.9 555884.6 317080.5 184514 693761.3 955123.7 935413.4 823444 200296 538273.8 401925.6 515052.2 95787.8 222619.6 212939.9 122140 269066.4 654949.3 191146.6 0 745094.5 32658.3 174829 146734 0 745818.4 301668 99898.7 742841.5 321096.4 58290.4 0 252970.4 0 0 70355.5 0 301.0665_61.1 C14474 Benzarone;2-Ethyl-3-(4-hydroxybenzoyl)benzofuran M+Cl Unique NA 301.0665 61.1 4 301.0774_178.5 204669.6 175198.6 0 0 265298.8 0 314993.3 274293.4 265902.9 0 299118.7 304560 182905.4 200732.2 140767.7 242945.7 256552.8 122209.3 0 137837.4 280232.3 0 288822.3 269130.5 187792.5 0 163225.7 122842 0 0 240901.4 0 256091.4 334455 293255.5 0 336043.4 273934 195266.4 0 274205.9 294924.5 235825.6 82167.1 0 255971.6 297846.1 298226.7 0 0 0 166599.8 0 0 0 266248.6 0 0 0 0 165181.7 0 273092 0 259461.6 263405 0 270695.4 258932.4 224123.3 0 316155.4 206476.4 0 194121.8 0 299260.3 279075.5 0 122264.2 0 266765.5 0 7132.4 260232 237037.6 226416 300827 0 273136.5 182385.9 288643.2 305027.8 263828 0 0 0 194860.6 294309.6 251481 113608.9 199602.9 0 203832.1 0 241560.9 85873.6 220151.6 238457.8 0 343582.5 290522 0 192938.1 0 275366.9 0 225951.8 0 0 0 236734.4 284450.9 0 0 0 262509.1 317357.7 263955.5 221223.4 233512.3 161717.7 219251.7 0 247017.7 0 308391.5 192183.7 0 0 206153.5 0 326042.2 266755.3 0 0 0 245968.2 0 200010.5 325789.6 284636.6 0 235618.3 257084.6 248595.9 206441 266722 230995 171340.6 293991.8 199936.5 164181.4 151505.3 187883.8 0 0 288513.6 299246.5 262527.8 0 0 261475.2 268485.7 112190.8 101502.3 0 248875.6 0 143240.5 257282 190577 348837.5 312711.5 0 263777.3 0 261860.4 245254.2 392390.2 183427.3 174564.3 0 0 0 240973.7 0 337552.9 310362.8 0 364959.1 0 0 0 265206.9 0 221041.8 253541.7 215888.6 182614.5 242619.7 0 0 276045.6 252490.9 193078 0 161840.7 209646.5 209128 311569.3 218301.9 237781 262348.4 0 225783 0 206766.7 181799.6 0 208324.4 0 199569.3 250008.5 243487.6 0 220324.1 0 161331 0 211284.1 0 0 423123.6 0 457265 238880.6 301.0774_178.5 C02419;C19391 Hypotaurocyamine;13H-Dibenzoagfluorene 2M-H;M+Cl Multiple NA;NA 301.0774 178.5 4;4 301.1108_89.9 976361.2 0 969862.4 983938.3 0 0 0 0 0 0 0 0 652625.8 0 0 0 0 0 0 0 0 0 0 0 0 974597.3 997646.8 0 0 0 0 0 0 0 0 0 0 0 0 727854.2 0 0 0 0 0 0 0 0 1107254.5 0 0 0 892754.5 877879.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 917250.1 934477.3 0 0 0 0 0 0 0 0 0 0 0 0 0 468822.1 0 0 0 0 0 0 0 835782 853784.8 0 0 548856.9 426157.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532125.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734376.2 0 0 952429.9 827883.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1244558.2 872318.3 0 0 0 0 0 0 0 0 0 0 0 1033587.9 0 0 0 505332.6 0 0 0 1036577.3 0 0 1284981.9 0 0 0 0 0 0 0 0 0 0 0 13434246 0 0 0 0 1436482.4 0 0 0 0 0 0 0 0 0 0 0 0 658887.9 0 0 0 0 0 0 0 0 0 0 16273190.3 0 0 0 0 0 0 0 0 301.1108_89.9 C09807;C10495;C10507;C11179;C18425 Odoratol;Lotisoflavan;Mucronulatol;Pyronine Y;Pyronine;Cumyluron M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 301.1108 89.9 3;3;3;3;3 301.1207_47.9 0 0 0 51455.5 0 0 122986.9 0 1014309.2 0 473751.7 870043 0 135726 464171.6 0 0 0 0 0 0 0 0 0 0 159418.3 0 0 0 0 0 0 139088.3 0 177367.7 0 1295125.3 0 444623 0 222069.1 790794.7 427503.5 0 0 0 0 3388268.3 186027.4 48221.8 0 0 0 0 0 251833.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650323.4 0 477837.6 105058.4 0 70321.3 31307.8 0 0 504442 0 0 0 390293.2 0 66474.6 0 0 0 1038516.4 506132.9 0 0 1524909.7 557351.2 0 0 0 0 0 0 0 0 0 224632.3 0 0 0 0 180752.3 0 0 0 1932151.2 0 1829196.7 0 1818415.1 0 82759.6 0 205373.1 1742038.5 129407.7 0 0 42171.8 0 0 0 1862096.3 731251.7 0 0 2658215.1 0 0 575321.7 0 0 167294.9 0 0 0 0 0 0 0 425058.3 0 0 0 0 0 86539.6 0 382705.8 718358.6 0 0 0 170612 0 0 0 2057581.5 0 0 248620.7 0 0 78534.2 2904639 109053.4 0 478336.4 0 0 0 0 643909 524416.4 0 0 0 1721356.4 0 0 0 0 0 0 0 0 0 0 0 362282.8 0 0 0 0 192517.3 0 0 0 0 0 0 432067.8 0 0 0 0 0 0 140213.1 0 25568.8 374748.9 301.1207_47.9 C09702;C09717;C10840;C13454;C20137 Mukaadial;Rugosal A;Rugosal;Zinniol;Xanthoxic acid;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M+Cl;M+Cl;M+Cl;M+Cl;M-2H Multiple NA;NA;NA;NA;NA 301.1207 47.9 4;4;4;4;4 301.1219_221.7 293737.5 1058350.8 1162639 1159252.3 224656.4 465422.8 64216.5 230506.3 135988.9 1351582.5 378087 108305.5 187693 119613.2 688636.6 171521.5 124986.1 291432.6 1223124.1 396112.7 427998 653063.3 0 675145.1 222458.2 1469730.9 1374055.2 189669 247405.4 408305.7 170453.9 184516.6 592316 112831.5 215182.7 712772.7 410782 0 124830.6 289700.4 0 194724.4 517365.5 193543.8 140160.3 353556.3 384554 29055.3 1007095.4 937693.5 1155041.3 1130745.5 1474445.2 1581813.3 0 122232.3 411087.9 236703 144882.1 199121.3 249115.2 0 227364.9 803424.1 207990.9 313797.3 207161.1 178566.9 192642.4 250132.6 0 1001591.1 179288.7 877476.1 1318341.1 0 258263.3 255827.9 199066.6 319071.9 114183.4 277572.8 291490 147421.5 330526.9 281353 281050.2 149172.3 157439.7 132340.2 679809 0 399759.6 143066 228126.3 0 755914.2 1113023.7 1090053.9 1037048.1 1091336.6 1415759.2 1061896.4 154377.9 0 0 411025.5 568771.6 226853.3 380531.3 97312.7 0 191074.4 154282 459230.6 75410.1 855749.2 231548.9 175206 0 327522 438343.5 124118.3 1002948.8 271922 423707.8 138568.2 290459.7 0 521782.2 340351.5 325917.9 1778079.5 226281 0 469386.8 237072.4 0 0 79485.9 197353.8 158555.2 169883.7 248406.2 746050.3 218744.1 1255645.9 1110757.6 0 958573.8 1171894.2 1138967.9 78231.7 433527.1 0 0 530888.9 538595.6 46587.7 281731.8 0 384958.3 0 0 0 0 0 390639.4 0 0 0 185504.1 0 987264.6 825772 47035 0 232556.6 0 354261.5 0 0 0 0 287282 0 0 0 47091.8 150760.6 74723.3 36078 369497.5 325228.3 0 242561.9 0 1506614 834261.3 859435.8 692480.8 1074176.8 0 0 373918.9 0 234284.3 907397.7 156456 0 17278.5 0 568750.4 0 40699.7 516361.3 1727487.7 371640.7 517363.1 562603 72222.1 176067.8 849997 902033.2 183415.4 264602.3 354238.2 94557.2 62227.3 0 116090.5 99519.5 640285.3 440954.1 0 72117.8 241464.5 423093.4 0 267799.2 848489.1 0 0 945832 1010009.7 708301.9 110658.9 301.1219_221.7 C09702;C09717;C10840;C13454;C20137 Mukaadial;Rugosal A;Rugosal;Zinniol;Xanthoxic acid;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M+Cl;M+Cl;M+Cl;M+Cl;M-2H Multiple NA;NA;NA;NA;NA 301.1219 221.7 4;4;4;4;4 301.1428_255.2 8305805.4 5349989.8 7183723.4 6919343 6097149.4 5134527.1 2618670.4 4451742.5 6677630.3 15202752.2 9405082.4 5546353.5 6600224.6 3547746.5 5360973.3 6801214.5 7416056.3 7749604 10022919.6 11805862.5 16580095.2 6869022.7 2417332.3 5690720.8 7460590.6 8822246.3 7494411.3 8537413.9 8446025.5 9356055.3 9477426.9 7976232.6 11627726.2 15467306.1 3956465.9 7365282.2 9221908.8 8013063.2 2863286.6 10815342.5 746030.4 7979532.7 12204139.2 7974790.3 10308935.8 3276452 8561657.1 4754062.5 7070945.6 7421079.1 5381573.7 4594130.2 9419561.5 9806736 8867996.4 6918366.6 15497148 11313396.3 5589584.8 7971172.3 8213193.3 10853448.5 5789217.8 5964958.5 7990335.3 10914459.6 1811403.4 4481071.4 9537501.5 12195113.3 10019737 11260727.5 4433705.3 7172198.1 8752168.6 6610994.4 2487030.9 4476254.2 12105626.5 11569596.7 7134043.4 6588407.3 8844089 6092636.1 4467422.1 1607592.6 5950066.8 3663938.5 6834189.2 7798280.2 2517335.8 5731933.7 4807488.3 3960017.7 8612860.2 12857886.6 13448819.9 7494121.5 7490082.5 4774112.7 4998780.4 6867296.7 7671087.7 3649362.4 14230275.6 7337413.2 10093804 7482941.5 12137043.3 11488105.2 4902359.7 7895439.4 8931758.2 6583269.7 15535790 4104251.5 10258414.3 8017567.7 9383678.9 8910002.9 1522963.2 10760717 7489439.5 7264298.4 8891572.3 11336895.5 5970630.6 5157039.2 7587362.7 5773010.5 2942862 10737884.2 8735591.8 11031027.7 5678802 4722561.9 5980912.9 3160243.7 7323537.3 10792593.3 4037800 8274357.2 2336922.5 2252872.2 6645773.4 10319107 10316347 11372996.8 6415659.6 5579420.1 8642881.4 8460007.2 4600416 3873667.5 7450464.2 4365997.9 8004912 6598169.4 6164967 12061707.4 5539823.1 4024949 6560061.3 11556475.4 8362044.9 12601736.9 8966162.5 8996055.3 6606210.9 6113113.4 7023985.4 3627830.3 4308323.3 8604394.3 7069578.1 3592249.4 13058639.9 3969633.4 14926618.5 6511990.3 7496182.4 3666276.1 4943133 12958423.9 11895587.3 7124739.7 6535990.4 5018765.3 4808996.1 10191158.7 1566533.7 5367454.7 9634851.7 12413497.1 12523556 4569569.8 13006313.7 8247428.4 4905025.2 5990468.7 7185960.6 4063907.7 11683583.7 9182622.8 3925717.7 6907268.6 8656641.6 4649004.2 3804956.6 5821562.3 5810006.5 9070758.8 8705672 3325130 8011859.3 5681008.9 16441422.1 8477649.4 9760901.8 6798111.8 13416168.4 8384952.9 7856930 7994015.4 10936878.5 9644887 5574886.2 4977566.8 9867040.3 5508085.3 13632156.8 10016214.8 6171216 8187935.3 2693595.8 7310456.1 968000.6 10931185.3 7220291.5 11732329.1 1211884.2 9763812.8 4589273.4 8076254.5 7555519.6 4743821 6031465.9 301.1428_255.2 C10302;C10719;C14243;C18166;C19934;C20201 Arnebinone;Nordihydroguaiaretic acid;NDGA;33-Dihydroxyhexestrol;44-(12-Diethylethylene)dipyrocatechol;Enterodiol;Prosolanapyrone III;4-Methoxy-2-oxo-6-(1E7E9E)-undeca-179-trien-1-yl-2H-pyran-3-carboxaldehyde;(-)-Solanapyrone A;Solanapyrone A;4-Methoxy-6-((1R2S4aR8aR)-2-methyl-124a56788a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=HCZKYJDFEPMADG-RYUDHWBXSA-N;NA;InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N;NA;NA 301.1428 255.2 3;3;3;3;3;3 301.1594_222.9 0 0 0 0 5713531 5232209 4201373 2069083.5 1685528 0 17467999.3 5014641.6 1688512.5 0 22726558.6 0 0 1748856.8 0 2258907.6 0 32051619.5 3972971.1 15452360.5 0 0 0 25530935.8 0 5189898 0 0 0 0 0 10662562.6 0 7764900.5 4692453.5 0 4003595.7 0 0 0 0 6293658 0 0 0 0 0 0 0 0 0 0 1201532 0 11945652.2 1011826 0 14395586.2 2519317.4 5029717.1 17552182.9 0 0 8041960.8 10622186.4 12273981 0 18613131.5 0 0 0 0 18967736.9 0 0 0 16919885.4 0 0 560112.4 0 0 0 0 0 0 26714557 98499.6 28014591.6 3500915.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3368440 0 0 0 0 5899318.3 0 24580656.4 0 0 0 1086160.1 0 0 0 0 0 4443303.3 0 0 26265341.1 0 0 0 0 22863269.2 18623907.2 6187984 0 0 478627 0 0 3658110.1 0 4608086.4 0 0 0 0 0 0 0 32566165 3056390 0 0 0 2191917.4 0 0 0 6655073.5 0 8739218.5 0 0 0 8507891 0 6287881.2 11860961.6 2416540.8 0 0 0 0 17558204.1 0 0 0 0 0 0 0 0 3530107.6 0 2487194.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9720932.2 6974924.9 0 0 13083414.7 0 13936317.6 0 0 0 0 3616407.6 19355934.9 0 33404107.1 0 0 0 0 0 0 0 0 8348008.8 0 673603.6 0 0 180920.4 2789860.9 15309748 0 0 0 1767531.7 0 0 0 0 0 0 0 0 0 301.1594_222.9 C20121 transtrans-Farnesyl phosphate;Farnesyl phosphate;(2E6E)-Farnesyl phosphate M-H Unique NA 301.1594 222.9 2 301.1658_213.9 805486.2 897825 0 0 573803.6 873963.7 728541.3 929248.5 917715.5 562433.4 358644.8 376763.6 1026560.6 395228.1 572827.1 3299660.3 319991.1 192704.8 0 229275.8 597847.5 0 1124524 7448193.4 745879.8 0 5843894 675673.2 0 1938392.7 282253.5 0 237304.6 0 1286156.4 0 5961215.3 898558.9 1425218.1 0 1847672 1171464.2 195515.3 272223.6 488374.7 806008.7 645222.2 599453.2 0 367325.5 1574919.6 771636.4 0 0 451737.5 841112.3 0 0 0 0 529416.6 0 491611.1 0 204630.9 336560.3 770758.3 1012315.7 0 4978384.1 0 5641840.2 483687.8 656668.9 561138 0 599329.1 463426.1 5438799 1098298.7 0 336258.1 740055.5 462466.2 727364.8 920509.3 585187.4 820061.1 422990.8 469205.9 449306 0 9192626.3 1226322.7 0 0 983288.4 2898722.2 1082948.9 566338 1389076.1 1152480.1 7490500.5 1622741.3 0 1228314.4 1264187.3 635529.1 301531 451020.7 694183.8 0 0 1008365.5 9802463.1 352184.4 0 582286.6 707362.4 0 1150648.2 510199.9 0 0 0 399141.9 832951.2 3570397.6 454414.4 786652.4 592022.4 1069503 521740.7 0 419235 0 1433297.5 232374.2 566527.9 1035314.9 625816 754745.5 2115615.1 494590.5 725603.8 435853.7 946600.6 278139.9 0 1031257.4 1135855.6 429332.6 304704.4 650730.6 256758.1 870249.1 533328.3 678973.2 839697.2 357865.5 390245.3 422954.7 662257 0 1062984.7 406628.8 540425.1 496760.3 776250.5 410387.5 0 568585.8 1031577.9 1347192.1 4806307.2 750844.5 0 850895.4 655979.5 661453.2 447345.2 717209.1 1372207.9 0 1026067.5 1332284.1 1542729.8 1040368.4 859618.6 522783.4 1222605.4 500478.9 1290898 1469110.3 0 343799.5 10093519.3 8052803.8 1358292.6 8645896.7 941548.9 7546793.8 0 224574.4 1760843.8 401668.2 170818.6 829076 2748368.8 0 0 420953.3 1000590.8 1063181.1 1569484.8 409441.2 619788.9 0 281628.3 964401 361078.9 532103.2 670230.7 260087.1 626314.9 653828.3 580436.8 804406.3 2131856.6 897929.6 1260585.1 964590.9 615738.5 910596.4 437799.2 1177501.8 1224162.7 2038661.4 1061354 0 1126660.6 0 455491.2 332682.5 366662.4 1785121.9 1128204.4 301.1658_213.9 C13870 Tributyrin;Glyceryl tributyrate;Glycerol tributyrate M-H Unique InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N 301.1658 213.9 3 301.1842_143.4 0 50972.6 0 0 0 219424.9 46403.7 0 181114.8 327470 97523.4 225623.3 94319 0 108840.7 0 0 0 0 0 136704.5 0 0 53277.3 115547.2 0 109501.7 143588.3 338062.6 139754.2 37167.3 0 0 0 0 0 165635.5 0 0 0 43544.9 138627.3 196753.5 66973.2 197949.7 104809.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148916 210158.1 261232.5 0 0 0 174297.6 0 0 0 57084.2 0 0 0 11705 87874 0 130044.7 102928.8 0 0 0 0 0 0 0 0 0 0 0 63961.5 0 0 0 0 0 0 140908.5 237318.1 180551 0 270016.6 55747.6 0 50402.4 0 80428 0 0 0 238215.1 0 0 0 255817 96679.9 39776 59025.7 0 82407.4 123328.7 0 0 0 0 65442.8 0 144237.3 0 67118.8 0 0 0 0 137386 0 0 0 62400.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220721.7 148076.9 137671.3 0 0 141662.7 0 0 0 0 0 0 0 0 219688.4 158376.6 0 0 0 0 0 64097 0 68672.3 0 0 0 0 0 0 0 0 51320.6 0 0 0 0 0 0 0 0 41982.8 0 0 0 0 0 0 0 101651.3 167316.4 0 0 0 147559.4 131557.2 0 0 59681.3 0 0 0 0 0 202255.4 0 66326.5 159316.5 0 0 0 0 212829 0 0 0 0 0 0 0 0 301.1842_143.4 - - - - - 301.1842 143.4 4 301.2021_51.3 0 0 0 0 241330.9 391720.2 251780 418280.5 700931.5 0 410522.2 162525 549287 414845.9 106508.1 347558 856325.8 227520.2 609332.4 417691.3 264199.7 68434 19242.2 420496.8 350825.7 0 250661.1 331074.2 611685.1 566517.1 815652.2 481400.8 263796.6 0 300444.4 0 662526.2 346171.8 563264 265887.8 970055 260477.6 438155.1 749137.2 848669.3 865049.1 514694.9 556868.1 0 0 0 449854.7 0 0 134833.3 302128 239154.1 690529.1 442226.2 146934.1 263388.1 295562.5 416595.2 735421.2 243410 364893.1 345351.3 314552.7 0 368721.9 0 0 272981.1 442748.9 167189 0 284619.7 413879.1 161378.6 313550.6 333599.1 342551.1 0 0 1194064.3 384289.7 1194012.2 358366.3 373624.8 710266 675866.2 416035.6 0 761062 0 0 714151.3 0 0 254502.9 0 0 0 821448.3 325190.8 968379.1 778354.2 477160.1 221013.6 757997.9 302161.7 578455.5 249029.2 760894.7 550836.1 342711.8 1022142.4 303946.3 615598.9 723795.1 467986.1 385529 100674 0 174807.7 649865.8 777095.1 201633 231512.8 372541.1 305661 388787.5 178547.4 313324.3 123497.3 303486.5 358411.5 261394.6 1076894.7 594292.1 340187.7 259442.4 585174.2 347755.8 461085.8 394532 0 118375 0 0 118919.6 164098 639603.2 179411.4 426875.4 200515.9 302692.5 1048838.3 651689.6 209438.1 354375.7 673805 343363 1051844.1 334370 250410.3 356994.4 327952.5 754970.8 666099.6 658505.6 358328.7 234247.8 0 133839.9 392722.7 255806.8 196936.9 0 191959.6 746890.9 357955.1 215257.5 320452.9 825885.7 409239.9 768824.9 436994.8 245453.2 242548.5 774453.9 828061.4 458135.7 712261.8 141605.8 570163.9 0 149191.5 0 232475.3 0 0 227195.8 716070.3 324627.9 462590.8 580635.4 1041693 253785.9 433916.5 377912 701250.2 349728.1 830195.9 217687.3 351027.1 213944.5 438102.4 249712.4 269541.2 283151.8 282648.2 0 0 739406.3 595700.4 273157.9 947670.2 159025.6 0 0 565858.9 205329.2 103532.2 210308.3 193983.4 752648.2 483659.3 1014575.1 659117.8 514710.9 425389.3 780247.6 291165.5 141762.1 203137.8 288815.8 301.2021_51.3 C07785 Emedastine M-H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 301.2021 51.3 3 301.2038_166.6 344386.2 420700.8 463649.8 352896.3 466849.7 744779.3 534360.2 456933.4 762763.5 1440527.9 643277.3 632356 641305.1 325092.6 626533.1 369469.7 372381.3 551709.6 734198.1 490152.8 705877.8 1069758.6 439187.5 466533.3 469265.8 0 403188.6 708385.7 1008211.6 656343.1 430146.8 448283.3 402253.3 555894.7 501291.1 0 630366 533061 316305.3 902042.4 603198.1 678219.6 643779.3 499451.9 1459472.6 942302.1 416634 361609.2 401187.3 386083.2 519862.8 481689.8 441374.6 384105.3 675019.5 752212.5 487919.3 637096.9 590060.9 313723.4 367210 495931.6 637861.3 887580.5 372653.4 825358.3 278153 449292.8 858941.1 1166021.1 328053.6 761511.7 821903 1269034.6 415856.8 446413.8 573560.5 809698.9 368012.2 636752.9 799524.9 623391.1 370035.6 377160.5 825972.4 294340.7 726836.9 265380.4 602316.8 902350.6 260044.6 845389.9 0 1119369.1 351085.6 472249.6 496713 380459.8 376436.6 436647 382063.5 316805.7 289288.3 437218.5 664113.7 611252.9 749820 742536.2 810309.9 886986.5 922451.6 377305.7 826808.1 294304.4 728452.9 739342.9 681036.5 577538.4 516520.9 961093.6 323474.7 821270.9 451089.8 333799.2 575272.2 866364.8 438239.4 210739 487673.3 782677.3 580426.2 919889.9 429629.7 450087.2 588309.4 1016824.2 647418.4 324676.1 1071129.1 699000.9 542212 1100265.6 489200.6 152231.7 593748.8 861588.9 360120.5 376576 317330.9 391316.7 401251.2 348020.4 355015.6 376357.7 723540.4 500655 501514.8 391775.9 348726.9 484482.3 654407.1 424385.7 397620.9 0 726589.8 1655434 617143.2 647229.5 559005.2 562716 0 852345.3 484805.4 381614.4 341115.2 627350.6 398291.6 567942.2 1083016.1 562929.2 574813.8 1122490.6 731066.1 577864.4 589261.9 589938.8 978983.7 734062.6 921692.3 357340.8 385273.1 587459.5 476769.6 682946.4 752452.8 573412.2 0 283022.5 451004.5 303782.8 358000.5 0 942204.6 576133.1 609793.6 1296633.6 650273.6 698761.6 529307.3 583032.4 627024.9 637924.4 574422.8 443765.6 602104.6 646240.2 371882.3 802068.8 403747.2 704010.8 908342.8 668944 265213.7 199399.5 394167.9 696542.1 820133.7 690946.5 422842.4 590668.7 805879.8 581968.7 628850.4 500491.3 225143.7 748131.4 694995.1 918283.7 1096374 480630.7 123761.3 793503.9 724640.2 330751.7 279665.9 403780.8 252950.3 301.2038_166.6 C07785 Emedastine M-H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 301.2038 166.6 3 301.2073_213.1 0 0 0 0 0 0 0 0 0 2338515.5 1484605.8 0 0 0 35339.9 0 0 0 0 0 0 441747.9 0 1460966.8 1429164.3 0 2825570.7 980583.9 0 0 0 0 1364120.9 0 0 0 0 22300.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140150.3 0 0 189203.2 0 766830.7 226526.6 0 1344172.3 0 0 1309719 0 0 1438185.6 0 0 0 781261.6 0 0 229891.3 0 388612.6 0 4924627.9 0 837271.7 0 570018.1 0 0 0 0 0 0 0 1505171.5 0 1181489.4 0 0 0 0 0 125307.8 0 0 0 0 0 0 0 0 0 0 0 3164550.7 0 0 0 450346 907290.8 0 1170829.7 0 0 0 0 0 0 0 0 552227.9 475644.5 0 0 868007.7 0 0 0 0 1715977.5 357118.2 0 0 0 0 0 0 198630.1 0 0 1018071.4 2379582.5 0 0 2962779.2 126351.1 0 1254022 0 0 0 0 0 0 0 0 636952 0 0 0 0 0 0 0 0 645720.6 0 0 781399.8 0 447958 1325222.4 0 0 0 0 0 0 0 0 0 0 0 227376.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459127.9 0 0 1209251.2 0 0 0 0 0 0 3123065.2 1066196.8 0 1105916.8 2899389.1 0 0 0 1523670.5 594239.2 0 0 259379.9 0 0 0 0 3013942.9 327639.3 165182.3 0 0 0 0 0 0 0 0 0 0 0 0 0 301.2073_213.1 - - - - - 301.2073 213.1 4 301.2172_217.7 57696367.3 137619072.4 173204629.9 169714538.4 38579780.7 83277174.3 10978227.8 48235630.2 36671476.9 82089180.8 94797705.2 32958555.1 45336666.2 30944193.2 49234733.2 45821044 36521592.2 59255688.1 55970718.5 81849156 71397403.1 51437477.2 10925457.4 88187199.1 41041794.1 198103613 189281436.6 63156267.3 52965304.6 74468273.9 48199306.4 59535053.4 92880136.2 49820070.4 41987155.4 72209578.1 79687895.6 39829410.9 22277473.2 75793976 10453481.4 43670079.8 108125981.1 51497150.1 43974325.8 61597007.2 70707072.3 26225356.4 163741836.3 159645668.7 165992763.1 154907026.1 190712525.3 187762284 64205878 30853815.7 70817171.4 63841269.8 46730764.1 47276518.8 55065736.5 75665404.1 33678399.6 47583880.3 74415019 67024557 52366058.9 54710147 60432163.4 59417923.4 41407919.1 93645797 27578516.9 70440944.1 186027317.6 187202632.1 38281267.9 26716283.5 65435201 75306985 58767354.2 43193936.9 69945645.2 35152676.6 27445128 44582707.6 35099610.6 36135962.1 47531066.2 29385968.6 48192185.2 29023275.2 59420680.9 45207706.9 42546366.5 57853474.8 111697261.6 165699593.8 161792095.6 133766005.3 155477911.1 183361528.5 177495054.2 46246786.8 77294281.1 27588694.6 62498668.9 48968056.2 60062793.4 91292985.1 38806026.6 49046231.8 57336808.1 27623671 58644112.7 32697947.4 171206031.9 92402265.7 54962837.8 38977441.5 19610027.9 100656684.4 53628706.3 164188010.5 67236809.3 108622249.8 26651944.4 47137750.7 30430889.6 44970322.3 39075366.4 86559282.2 106393299.5 67265849.4 23484904 88093162.2 52166778.4 22197816.8 34401710.2 40863999 56683022.6 52493602.7 20244644.4 31501580.9 86626217.5 81383718.9 163480836.2 164080066.1 125671417.2 141309795.9 155289605.4 151336294.4 36676041.1 83200809.8 52606792.2 34997823.4 34933857.9 44531034 38234900.6 81049342.5 39073217.3 48054766.6 43455311.7 48504194.2 102123551.7 48250676.1 58206807.8 79808946.9 37581675 26080152.6 28261170.8 45965763.3 32710973.3 183664945.1 166469495.3 39863683.4 66697800.9 50068360.1 108977900 65791920.1 40229748.5 21165673.3 42790396.8 45845272.3 98183032.2 49404914.8 54306520.6 43817910.8 44638760.4 67087274.6 21142626.9 39277165.7 74708712.5 111793505.1 82530478.9 49586931.7 221677422.7 148933727.8 133363510.4 131507167 140078485.8 152432863.3 69363660.3 54536092.3 44537813.7 45237948.1 56034557.3 96019129.1 62546336.1 49967333.3 23115396.4 24391140.9 155292698.6 20310542 38082579.6 61016683.8 239855786.8 44862480.6 106720765.6 58583845.5 51948606.9 50978392.9 120498916.6 133098290.6 52493357.8 63595588.7 70873358 27740672.5 46114024.5 20965003.8 34156561.9 36813780.9 126070880.6 53947900.5 25157104.6 47285821.3 60067886.3 66125951.8 41275162.2 69067913.9 24696000.3 45350833.4 25771061.6 130299418.8 136926651.9 130631767.1 53677497.4 301.2172_217.7 C06087;C06428;C07198;C09118;C09148;C09159;C11874;C11888;C11889;C12077;C12083;C14255;C14490;C14588;C14890;C15003;C15008;C15017;C15036;C15070;C15184;C15188;C15259;C15318;C15412;C15460;C20149;C20208 Abietate;Abietic acid;(5Z8Z11Z14Z17Z)-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid;Eicosapentaenoic acid;58111417-Icosapentaenoic acid;(5Z8Z11Z14Z17Z)-Eicosapentaenoate;Methyltestosterone;Isopimaric acid;Oryzalexin A;()-Pimaric acid;Dextropimaric acid;Kaur-16-en-18-oic acid;(-)-Kaur-16-en-19-oic acid;Kaurenic acid;Kaurenoic acid;ent-Kaur-16(17)-en-19-oic acid;ent-Kaurenoic acid;ent-Kaur-16-en-19-oic acid;ent-Kaur-16-en-19-oate;Levopimaric acid;L-Pimaric acid;Neoabietic acid;Palustric acid;NSC 148945;813-Abietadien-18-oic acid;(5Z7E9E14Z17Z)-Eicosapentaenoic acid;(5Z7E9E14Z17Z)-Eicosapentaenoate;Mibolerone;17-beta-Hydroxy-7-alpha17-dimethylestr-4-en-3-one;Stenbolone;17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7alpha-Methyltestosterone;17beta-Hydroxy-6beta-methylandrost-4-en-3-one;6beta-Methyltestosterone;17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one;12344a91010a-Octahydro-6-hydroxy-7-isopropyl-14a-dimethyl-1-phenanthrenemethanol;17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde;2alpha-Methyl-5alpha-androstane-317-dione;17beta-Hydroxy-117-dimethylestr-5(10)-en-3-one;17beta-Hydroxy-6alpha-methylandrost-4-en-3-one;6alpha-Methyltestosterone;19-Nor-5alpha-pregnane-320-dione;17beta-Hydroxy-2alpha17-dimethylestr-4-en-3-one;2alpha17-Dimethyl-19-nortestosterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one;D-Homotestosterone;17beta-Hydroxy-4-methylandrost-4-en-3-one;4-Methyltestosterone;17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one;9beta-Pimara-715-dien-19-oate;syn-Stemoden-19-oate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=JAZBEHYOTPTENJ-JLNKQSITSA-N;InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N;InChIKey=MXYATHGRPJZBNA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=MLBYBBUZURKHAW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 301.2172 217.7 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 301.2298_231.6 3637245.7 1676656 2287098.5 2282751.1 3993113.2 1923072.9 922991.2 1085866.8 1983990.4 7775365.1 3391166.5 1390176.6 3170245.8 1435930.7 2337149.6 3504526.7 3308923.9 6085748.5 3712226.7 8821873.6 14301484.2 3139434.8 906930.6 2278301.6 4297596.7 2896292 3028687.3 2603152.1 3645827.2 4326867.8 4542095.3 1945935.1 7150951.7 5685173 2248790.8 3548849.4 4784361.5 3719291.1 535444.1 4460687 411624 2196364.1 6976671.6 4480478.6 3815211.7 1191252.6 6162911 990126.1 2669539.4 2534540.5 1834089.4 1930809.9 3857901 3442620.1 1412887.2 2925648.5 9079302 6238727.4 1946866.5 3873526.9 3767796.8 4500683 1881491.3 1210867.9 2705004.3 7031921.8 366517.9 1866816.3 4886925 8378669.4 4003457.5 8422024.2 1384086.2 5210638.2 3645566.5 2985443.2 753110.4 1260747.1 4347082.9 7508866.8 3570441.2 2966507.9 3806399.2 1271589.7 2147463.1 120035.8 3389642.3 455859.1 3470742.9 3586772.9 412474.7 2655116.4 2574200.6 2331931.8 2922048.7 3133184 10718569.3 3026300.2 2977186.3 1524636 1457506.4 2533727.6 2462029.9 965204.9 12433571.9 3396607 4145039 2875620 8484068.6 7932219.5 1012004.8 1738436.9 3109880.5 1956130.6 8760489.1 1338554.5 5207710.5 2234462.9 4265767.1 2897943.1 0 4272289.9 3742701.6 2413536.6 6181414.2 5882352.4 2765168.2 2103945.2 2758093.6 2674883.3 405669.6 8016828.7 4876800.2 2738194.5 1534553 1879585.7 2254038.1 0 2920897.3 5231996.3 877852 3410996.7 0 0 1904213.3 3758841 3032970.9 3085671.6 1436562.9 1863484.7 3201005.1 3155156.1 1061822.9 728461.9 5406445.6 1143366.1 4467933.7 3084414.3 2934013.1 6259436 1555882.7 864906.2 3118313.2 8471421.8 2991384.3 8813580.1 7224072.7 6764583.6 1938656.1 2767908 3772246.8 453871.4 1284501.5 3325102.7 2702954.7 794549.7 9453129.2 2307743.7 6850086.2 2326450.9 3432845.2 1221567.9 2214539 4993599.8 5435903.5 2222166.1 1441070.4 968228 964901.7 4197855.7 0 1933025.9 3576665.8 6890445.3 5951624.8 883549.1 3927896.8 4641194 1486555.4 1414175.8 2811534.6 2307192 4136260.3 5303959.5 1209847.1 1859142 6099079 1162937.3 763647.1 6059727.4 1531410.6 2038771.4 3708871.3 1143052.4 4458983.7 3098572 9646365.4 3070945.5 2523756.8 2683083.2 9313757.5 5321015.9 2652398.7 2603717.3 4658190.4 2815707.4 2357053.6 1536351.1 7781951 0 7433536.1 2209781.9 2075374.8 4183171.6 0 4406052.6 356689.9 3223490.3 6205465.5 4537684.5 0 6176267.8 1485274.8 2432657.4 2515250.8 1231457.3 2797560.5 301.2298_231.6 - - - - - 301.2298 231.6 4 301.2383_257.5 1077137103 743374534.9 939792817.4 918697316.3 841288990.3 723496977.4 392854471.2 765907182 923224019.6 2106856473 1286259188 775425202.3 911996830.7 520242227.8 752754046.3 945383287.7 1014379876 1158915460 1362738591 1593523968 2211007133 960369336.5 372656631.2 815489442.4 1247448749 1122068716 1043564321 1188552987 1132042882 1310796437 1307355376 1132647846 1611362075 1569887866 572333173.5 1057292203 1260824006 1120248170 448680493.3 1458721848 171044331 1101884147 1669048958 1132775336 1482757037 502356923.9 1177943489 679382706.7 993468908.9 994456065.5 744272601 851539456.4 1284931110 1276925960 1046382342 942361515.6 1904551640 1562046836 770628122.3 1101609093 1156091152 1534773934 791939481.9 865272016.6 1127692101 1517001203 350796986 644305757.4 1332254768 1623521767 1433854036 1540393331 630247535.6 1039455775 1144382585 1116941432 366333157.5 629890627.8 1664476509 1517344871 875127848.7 933908795.5 1229605021 835989302.4 670923823.4 258562559.8 840279516.8 554332568 987160220.4 1031751737 416650088.3 758834815.6 693975723.3 640722262 1180101054 1477315666 1893968370 1027729089 1029794753 682749457.7 696008501.4 997707221.7 985012896.1 540508264.3 1839453622 1010798456 1280040145 1029442231 1671972667 1510821966 712362219.2 1076460704 1233430405 941704464.6 1976848336 598129642.4 1395457963 1136393349 1290084654 1194375931 311327507.7 1491478005 1103100077 1045798918 1266159219 1645905218 887292706.4 786267942.8 1100224092 885259383.4 486740708.1 1623110659 1292668291 1425966343 835048944.9 778699597.7 943517756.1 368504099.3 1076681273 1399960855 594310010.8 1084068135 375151768.5 362008894.9 936231956.3 1368752467 1320870375 1340710847 852567767.4 729386885 1166207389 1149761838 703697906 536506251 1075578099 597165869.4 1094514089 913806058.5 861873967.8 1253504453 787219877.7 566884403.7 922129015.7 1608986511 1195130870 1160214014 1295932645 1301171228 971098128.3 876195276.9 1070715081 492707906.2 703473610.5 1271175903 1180753008 642244737.2 1817171641 609070721.3 1983923993 923496045.7 1139469666 552571479.6 732027617.7 1685337420 1645299773 996960600.6 982022494.6 715570951.7 673291447.2 1464161836 208175147.1 833601188.2 1403490385 1715256497 1703169020 664116056.5 1642278982 1071789065 689940820.8 742547022.7 1095797286 1104981553 1571426761 1426629658 682621429.3 1018191216 1275208860 683498339.1 559312500.4 941701795.8 793060096.7 1114124680 1171044869 635676609.5 1216004128 784733320.8 2190995489 1195509806 992069160.8 906465307.5 1736500650 1128906681 1061566214 1059142311 1473633188 1365724491 766568754.5 705467010.1 1371780170 967374182.2 1874286430 1402562912 852882222.5 1143336772 191641871.5 1046259394 164399653.3 1487033701 1097508184 1124812570 200999661.8 1308652737 661056398.3 1047138170 1043634319 678785751.7 861468995.3 301.2383_257.5 - - - - - 301.2383 257.5 4 301.3126_221.6 405678.7 1109284.6 1167099.6 1397800.6 253417.3 672045.1 0 327096 223949.1 634363.9 472848.7 212928.3 241717 140373.9 314049.6 309880.8 255842.4 398358.2 342574.2 479008.9 497670.6 311940 0 969272.7 229760.6 1651734.9 1521795.9 0 314057.2 393364 294193.7 288083.5 688189 176173.3 0 452815.3 528632.1 120575.3 159075.7 491491.4 0 257579.9 722310.8 319331.5 232462.1 427674.1 452462.4 101476.3 1298724 1216835.7 1290910 1174937.3 1540838.7 1515674.1 430549.3 183716 0 436370.3 232338.8 347320.2 390307.9 282824.4 234682.9 238396.8 352926.9 445292.1 371714.6 259129.1 327398.9 307108 246207 471390.9 200791.9 475620.5 1406294.7 1160874.2 0 192438.1 935930.6 511677.4 0 331565.6 394752 244736.5 0 295014.2 229480 227269.5 312738 192459.8 0 0 254733.8 243800.7 284884.3 402941.5 777479.8 1287796.8 1366469.9 1100112.5 946039.9 1172360.5 1202953.8 140522.8 393435.5 0 211883 170595.1 0 341077.6 0 203028 228433.5 0 0 0 1025580.6 331137.2 113197.7 0 0 568417.1 0 1120762.8 248412.7 486322 0 0 0 0 0 346464.5 478570.1 268231.5 0 89311.6 0 0 0 0 199048.9 0 0 0 426754.4 393760.8 1321217.6 1326652.1 884144.7 1184934.2 1122567.1 1021147 0 175188.1 303790 0 0 86920.3 0 354724.5 0 237275.5 0 191777.8 481496.4 0 262479.2 277818.1 0 0 0 0 0 1047036.8 981178.1 0 206913.7 0 402509.4 196001.8 0 0 0 0 416440 0 0 0 79130.3 248920.7 0 0 254945.4 474032.5 0 0 1362353.4 1216446 765316.9 1051206.4 885080.6 999847.2 216710.7 150467.6 0 0 205231.9 0 307513.8 0 0 0 869912.7 0 0 0 1526666.1 0 540093.4 0 0 177746.9 921478.4 868357.4 167220.8 209742.9 245059.2 0 0 0 0 0 621841 0 0 188874.3 221124.3 244384.2 0 238970.2 0 0 0 734197.2 835233.5 837214.8 0 301.3126_221.6 - - - - - 301.3126 221.6 4 301.3329_255.2 7904828.4 5434301.1 7202193.9 6866207.4 5888127.9 5129454.5 2728627.2 5492173.8 6802326.8 15809283.8 9711940.8 5679066.3 6687620.8 3541750 5328562.2 6753578.5 7383854 8428092.5 10092821.8 11687907.6 16672047.6 7065143.3 2365577.4 5844565.9 8963150.5 8255097 7550088.9 8667967.6 8088303.4 9432158 9438005.4 7992723.4 11773741.5 11339283.2 3848092.4 7490479 9114896.6 8043822.6 2881281.4 10671277.7 740879.2 7768787.6 11913570.2 8280536.7 10881943.8 3392222.3 8668392.4 4887533.2 6644599.5 7171782.2 5198818.9 5814969.4 9630356.5 9581587.3 7669050.7 6838113.3 13971973.7 11427548.5 5539941.1 7916138.8 8347998.8 11134506 5705496.9 6137440.8 8174252.5 10913815.3 2264279.6 4630799.8 9820001.5 12056996.8 10553390.6 11353628.5 4451492.8 8728630.5 8485386.1 8447843.6 2437867.2 4405134.1 12514300.8 11281114.9 6339004.9 6508363.1 9055308.5 6107589.4 4817663.3 1530723.1 5879890.6 3603829.6 6606678.2 6994020.3 2387155.3 5485432.2 4538013.1 4167272.7 8288952.6 10549700 13618115.1 7510932 7513960.6 4823474.5 5096075.2 7515481.7 7492823.3 3687240.6 14198997.9 7509790.7 9485216.7 7362434.3 12345880.8 11357611.3 5212448.1 7560277.3 8999109.5 6731368.8 14983727.1 4125945.4 10212701.6 8214098.7 9187743.2 8471924.6 1961835.5 10626191.4 7579907 7341019 8803423.3 11099370.9 6199267.5 5229007.3 7461823.9 6025254 3169581.6 11588980.2 8791269.4 9938870.2 5470436.1 4789744.1 5727695.9 2579073 7292629.4 10591917.2 4218472.9 8034455.1 2618977.5 2393687.1 7066802.7 10580904.8 10248293.9 10413445.6 6519368.9 5656040.2 9128722 8780556.5 5054801.1 4227241.5 12075349.5 4028593.6 7809267.5 6596952.8 6077086.7 9161735.1 5521242.7 3996085.7 6440896.4 11869884.7 8339114.1 8619225.3 9206183.6 9527095.7 6885584.1 6105595.8 7525517.5 3156911.1 3831813 9097656.2 8730842.4 4320711.2 11576504.5 4095042.4 14080259.2 6156067.6 8162757.4 3766911.9 4991713.5 12044642.3 11962217.9 7155387.1 6993620.1 4988700.9 4695873.8 11062517.3 1288807.9 5787031.6 8696907.2 12256519.1 13102486.6 4267691.8 12451458.6 7786657.5 4737588.1 5711214.4 7792976.2 6149724.1 11701064.9 8405732.1 4187078.6 7260528 8986966.3 4663674.7 3992046.5 5672705.2 5415749 7249711.7 8559018.7 3702888.4 9184768.5 5971657.3 16742279 9171834 7585244.5 6698677.9 13189841.5 8656271.8 8075977.8 8165925.1 10647194.3 10292125 5606229.8 5166728 10035864.7 6375533.4 13813473.8 9942413 6028540.7 8052104.4 2520145.2 7558965 1023133.8 10539493.1 7799307.5 8238797.1 1316690 9686821.8 4702938.3 7573566.2 7679463.9 4842339.2 5777535.5 301.3329_255.2 - - - - - 301.3329 255.2 4 301.627_56.5 0 0 0 420176.9 0 0 2064379.1 0 54603.4 0 122133.2 34545.4 0 170406.7 258817.6 0 0 0 0 0 0 154097.7 769205.4 126009.3 0 1031490.8 0 527282 103402.5 124575.5 0 0 0 114592.8 396915 0 0 0 0 0 128719.1 55344.5 878871.3 0 1065298.9 0 0 283831.5 0 0 0 0 0 0 1520945.9 0 0 0 0 269242.6 0 0 0 222907.4 0 0 170652.2 0 0 244459.7 0 0 153824.5 473938.8 0 0 591792.7 215349.5 2271429.9 0 237088.2 0 0 134651.4 229602.8 460825.9 128287.7 0 0 108488.1 117743.4 216412.3 0 0 192755 483287.4 605457.8 0 0 0 0 0 0 0 0 542484.2 1282755.7 248537.8 0 1124776.1 0 0 261646.7 0 0 387265.1 0 0 209897.3 280885.7 0 0 0 60853.7 284523.5 164236.3 1270033.7 0 77892.3 0 266283.4 0 0 0 402782.4 0 0 0 257322 0 0 165635.8 0 0 0 185753 204349.5 177549.4 0 85808.9 699072.4 0 0 231701.7 270425.9 0 0 0 0 852708.4 0 0 0 0 473111.8 0 0 250537.3 0 0 0 181705 0 0 0 0 0 123417.4 0 0 568440.8 0 287800.9 0 848537.6 1385642.5 0 257769.5 0 0 0 0 0 0 0 0 291035.1 90135.3 0 0 0 400946.3 192464.4 0 0 209184.1 0 0 0 390173.6 238453.6 261211.5 254172.5 0 0 0 0 0 0 0 0 0 0 0 0 0 220138.8 0 552807.6 294274.8 163977.5 227995.2 0 0 0 0 223750.3 0 605211.4 0 2409712.4 0 243150.3 0 233583.2 0 0 301.627_56.5 - - - - - 301.627 56.5 4 301.9795_19.5 0 0 0 19731.8 27061.8 0 0 0 0 0 0 0 0 0 0 0 0 27110.8 0 34216.6 0 0 0 0 0 0 0 109967.5 0 0 0 0 0 33114.8 0 28953.3 0 0 0 0 10505.3 0 0 0 0 0 30908.1 0 0 0 231048.7 0 0 0 0 0 0 0 0 0 23815.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25827.8 32861.5 0 0 0 23806.1 0 0 35539.4 0 54064.8 0 0 0 36846 0 0 0 0 0 21600.5 0 0 0 13710.7 0 0 38492.8 152873.6 0 0 30940.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8080.7 0 0 0 0 10711.4 0 7170.2 47584 0 0 0 42704.5 0 0 0 0 0 0 0 0 0 0 56690.1 0 0 0 0 0 0 0 0 202517.3 0 0 0 0 0 0 131887 0 0 0 0 0 51437.4 0 0 0 0 0 0 25771 0 0 0 0 0 35422 0 0 43354.6 29684.1 0 0 0 22314.3 78581.2 0 0 0 0 0 0 32456.8 0 54868.3 0 0 0 0 0 0 32889 0 52627.3 102239.6 43484.7 0 0 0 0 0 301.9795_19.5 - - - - - 301.9795 19.5 4 301.9825_22.3 8339531.9 2032359 2078500.2 2219631.4 7997187.9 2577464.4 11092851 9837618.6 7961417.8 10264186.1 11774939 8147114.3 7369592.4 10588624.3 12922298.9 11234955.5 5061681.1 5462709.7 11124939.6 11582997.8 8874737.2 9328273.1 14209730.7 8447696.9 10708170.2 2080442.3 2324187.6 9991881.4 4321356.7 11111084.5 10456351.8 9649377.4 12117703.6 9571226.8 4895971 8574039.6 10991699.9 8187880.1 9227916.4 10274456.3 11187830.8 10522579.6 9696305.1 8294692.2 9429286.4 8615619.4 5043299.9 5160996.4 8208430.3 6770113.7 2038599.8 1661638.7 11801077.3 8493187.8 10504874.3 12886324.8 5608758.8 5732851.9 8101049.7 9289847.1 3778344.5 6634972.3 8198145.1 11488937.6 3548887.1 8827348.1 7146524.3 8503767.3 6699910.6 3180182.2 10708968.3 10464413.9 12543376.5 7931565.2 3462472.9 1874803.8 9307268.8 7570826.9 5960299.8 7953393.9 8870343.4 3639366.2 6727616.4 11309058.8 9147664 10768326.7 12179922 11768196.3 10536233.4 11022077.1 12106518.3 10552032.2 9858700.5 11917045.1 9711120.1 11653456.6 9988709.7 3049898.5 2958317.2 2120777.4 2208854.7 2850094 2710202.4 9717449.8 3298699.7 5982910.7 5543864.4 7181870.4 5785221.5 10942196.9 8063418.4 10139285.6 3005501.5 12345611.9 4958379 7541136.8 8667053.5 10614160 10272205.9 11366534 9968692.7 8963765.1 10953733.8 3114898.5 10898797.1 10880566.5 8120819.2 9464140.2 11357504 8507076.3 11698405.6 10760513.8 10898030.1 9653500.8 11156337.9 10287422.4 10820234.6 0 5690463.3 8524465.3 10845590.1 9573141.4 11206591 12167668.9 11053798.2 3752463.5 2091467.2 2309077.7 3992084.4 3195627.8 2547620.6 7974749.2 10421200 8651965.5 4904133.4 8010852.3 5425839.1 11901020.3 7663878 4984912.5 4800979.8 9922391.2 10586378.4 11014180.5 10058160.8 1195750.3 7975641.6 10157587.4 11491968.7 8384606.7 10952411.3 11246890.5 7828787.1 3618196.5 9733284 11462745.6 12396401 8601447.1 9132308 10948053 11280413.6 10865500 10173947.5 11549344.7 7798675.5 8833343.9 9500553.6 11692523.6 6435571.1 10023577.7 11049042.6 6449224.2 9351447.3 6582824.7 9431820.5 11635122.3 1431259 1219341.4 796654.1 2168078.9 2753578 2746635.1 6355248.3 13010118.9 7903342.2 11324923.9 10775392.9 4825637.5 8619719.3 9329508.6 5787802.7 4923994.1 6748923.3 5754305.9 7488163.2 10563858.3 7731325.2 9171926.2 6379449.7 9833316.2 11679047.3 7846779.9 2447685.5 2209327.7 11970930.1 8179269.4 11942340.4 4178999.1 12223482.6 9403267.9 8987035.5 11453574.6 11400480.2 11664174.7 0 5955577.1 11783269.4 7553194.3 8484124.4 11974921.6 11588390.3 10276579.6 12026760.2 6056400.4 5451982.9 3162772.5 11982545.1 301.9825_22.3 - - - - - 301.9825 22.3 4 302.1254_131 0 0 0 0 0 0 0 0 212629.2 0 0 0 66358.3 0 0 0 65409.7 51678.9 0 0 0 0 0 0 0 0 0 0 262226.7 0 87768.3 50670.1 0 0 0 0 0 0 0 0 92947.6 0 0 0 100858.9 0 0 70842.2 0 0 0 0 0 0 138457.3 0 0 0 106608.5 0 0 55244.2 0 59776.8 0 0 0 0 203358.8 150893 0 0 0 0 0 0 47639.6 0 0 63188.1 0 0 0 0 34130.2 0 0 120028 0 80602.3 0 0 0 0 0 310898.6 0 0 0 0 0 0 0 26126.7 0 0 0 0 0 0 0 0 0 67440.1 0 0 0 0 0 100985.1 0 0 0 0 0 0 272757.5 0 0 0 0 91980.1 0 0 0 0 0 0 0 163334.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61760.6 0 325805.8 0 0 59670.1 0 0 0 0 0 0 0 0 118969.5 0 0 0 0 0 0 0 117473.8 0 0 62197.3 57478.5 0 0 0 0 0 0 114532.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106921.8 0 0 40013.7 0 0 99146.4 0 0 0 0 216269 0 0 0 0 0 0 0 0 49380.7 0 0 0 0 148187.6 0 0 97194.1 0 0 0 128439.7 0 100533.3 0 0 0 0 0 302.1254_131 C09074 Clerodendrin A M-2H Unique NA 302.1254 131 4 302.1455_255.6 1059603.1 753175.5 819610.4 960762.1 753600.2 613101.7 0 615598.6 953607.7 2230075.5 1194304.2 769821.7 1000780 520041.4 721978.3 985976.3 963743.8 1005722.2 1284658.7 0 2091997.6 886611.8 471031.2 775190.9 1212181.6 998018.6 939037.5 1113331.6 1200881.9 0 999732.7 1158737.5 2105841.9 1516717.9 901485.9 0 0 1127709 401986 1383784.1 0 995823.7 2991933 1023248.4 1077088.6 490639.9 1182832.1 678372.8 696507.5 888373.7 747015.9 0 0 975702.7 921726.6 750348.2 1653088.8 1177448.4 599175.8 0 934777.4 1141872.2 0 621812.3 0 0 0 447414.4 1046703.4 1303400 2225720.8 1200940.8 532095.6 925138 2319996.2 0 0 0 0 1858934.8 0 628539.4 874773 1323358.6 0 0 0 0 0 0 0 0 0 0 0 1250691.3 0 787763.5 743450.6 488446.4 0 800631.6 740167.9 0 0 0 0 562063.7 1511058.5 0 0 809650.7 0 652523.8 1784266.9 0 1056027.2 0 0 906510.7 0 1312447.8 0 1888447.3 0 0 876563.1 0 821393.5 0 0 1174223.7 949712.8 0 0 0 0 0 0 1014107.1 838882.5 773981.3 0 0 0 1100290.8 2538664.4 1181749.3 646708 776501 0 1010822.2 0 0 0 0 0 0 767878.6 1124477.8 686052.1 528095.5 908469.9 1260266.8 1004110.2 0 1268221.4 1210692.5 882352.1 0 0 460722.4 688818.5 1178032 958402.3 0 1454462.3 500822.9 0 713767.6 0 0 704069 2526659.5 1422435.6 959034.8 0 786140.9 0 1058563.3 0 700301.9 1263789.2 0 2201617.9 644927.9 2046119.8 0 618505.8 717038.5 1144029.9 1110377.4 0 0 380351.1 0 0 501606.9 0 0 0 0 0 0 1291524.4 657674.8 0 1235570.6 760756 611390.3 1361482.6 1214228.9 1054263.7 1237219.3 1595706.6 1462903.7 608661.1 0 1167492.1 0 2224180.6 1813487.4 868188.7 596680.7 0 1001985.2 0 865507.6 816569 893437.4 0 910993.4 0 0 1008085.2 0 0 302.1455_255.6 C10590;C19193 Elaeocarpidine;Auramine M+Cl;M+Cl Multiple NA;NA 302.1455 255.6 4;4 302.1548_23.2 3997920.4 4340401.7 2780852.4 3549072.3 13383853.2 3906022.9 3124167.7 5896242.1 5420036 4010791.2 4801280.7 4047839.9 5725224.8 6666840.4 4357416 4137614.9 7143849.3 6450439.5 0 5493939.1 7163937.8 5423859.2 2870922.6 4092094.7 4859422.9 0 3021985.1 3197385.7 5226362.4 5670557 8281068.4 7471402.7 3090848.4 5109314.9 8225859.8 5033058.8 5317412.4 4075455.8 4103026.6 4903045.4 5573156.6 4874284.5 4647345.3 9488557.4 7148244.2 5551555.8 9605586 11264069.9 2101052.2 2253616.9 6465674.2 5972733.8 3650028.2 3104007.8 3941986.1 5140333.6 5834273.7 6028576.1 4848787.1 6621605.4 7980833.5 12280707.8 4519406.2 4056241.5 6503677.5 8800369.5 6455927 6664214.4 7179534.8 3754014.6 11753738.8 4811072.8 7346138.2 5873633.5 2190204.1 2969598.2 4335615.4 8194115.8 4227608.1 8703410.1 3023561.3 8936423 9173878.7 3766129 5361939.8 6020645.6 6058305.9 5239636.5 6186332.3 4345729.8 5421320 2205081.8 4397684.4 5163138.9 6197387.9 3181841.1 6476818.6 2006010.1 1789712.9 3925184.1 5173229.8 1566457.3 1397164.2 4015492 2396042.6 0 7250163.4 7448395.2 4416611.9 10738946 6172320.6 3460589.4 5395809.7 3905242.8 9656472.5 7235503.9 3016585.9 3228894.6 4194772.4 4591681.7 4507590.7 5834576.1 4254500.9 2249038.2 7063713.1 7656025.5 6128653.9 5178669.3 5445609.2 6446593.3 3997897.7 5249696.4 5554222.5 2240680.6 6894014.2 3536750.5 4267448.5 9078867.4 4312905.2 5030871.9 9501938.5 5567165.8 7693294.4 4206795.4 8166767.9 8949236.7 4119904.4 5106640.3 9184629.4 3004019.3 3048780.1 0 7360027.5 3947692.9 8780471.6 2098170.8 3359858.5 3771613.2 6405250.4 4269089 6591957.8 8708332.4 5207719.1 7091630.8 4867524.6 9342151.9 5426689.8 3950546.6 2834075.9 5195388.1 5554984.8 4438747.3 4987350.8 2132626 3355617.6 6994966.7 8118238.3 4146964.6 6201589.3 9422538.2 6261364.7 5940296.5 4013411.3 8960651.8 6082188.4 4713262.5 5071566.3 2511533.5 8342824.5 6415676.3 5636985.4 6911216.4 11666210.5 6499212.3 3078587.8 5568684.9 2399530 3432434.5 2849318.6 4788498.4 1906976.9 2263655.2 4257380.4 3899191.2 7753601.5 2920344.8 8751513.1 6849497.6 4187275.9 4474341.8 7727874.3 6193501.5 2602564.8 7050926.5 9878501 4555759 5565563.9 3732131.3 7003685.8 8744064.5 5650265.1 9720235.6 2631411.9 2210599.9 5841949.5 12054413.9 6141425.1 7626583.3 4521195.7 6314319.9 6840158.1 6162463.4 4857735.5 3460227 0 4252543.7 4073761.4 6156141.8 3127623.4 6168568.1 4875092.2 4862114.9 4329159.6 0 0 3133748 0 302.1548_23.2 C15028 alpha-Ethyl-alphabeta-diphenyl-2-pyridineethanol M-H Unique NA 302.1548 23.2 3 302.1624_219.9 0 0 0 0 0 0 1586357.4 0 0 0 6063926.2 1476739.6 0 0 6832771.9 0 0 0 0 0 0 6444318.6 0 10049068 0 0 0 2161450.8 0 0 0 0 0 0 0 0 0 0 1473787.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3956529.7 0 0 7732153.6 0 0 4128365 0 0 1248912.7 997636.5 5098615.1 0 1501978.8 0 0 0 0 6714291.9 0 0 0 4837689.5 0 0 0 0 0 0 0 0 0 10492256.9 0 7751160.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057108.2 0 5428363 0 0 0 0 0 0 0 0 0 0 0 0 7300454.6 0 0 0 0 8873403.7 4513168.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8345269.3 0 0 0 0 0 0 0 0 0 0 2373591.7 0 0 0 848738.9 0 0 5524149.1 0 0 0 0 0 5704929.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5002228.2 3604802.8 0 0 3781553.3 0 1980202.5 0 0 0 0 0 3749286.2 0 10205065.9 0 0 0 0 0 0 0 0 3166168.2 0 0 0 0 0 0 5091723.8 0 0 0 0 0 0 0 0 0 0 0 0 0 302.1624_219.9 C20121 transtrans-Farnesyl phosphate;Farnesyl phosphate;(2E6E)-Farnesyl phosphate M_[-0] Unique NA 302.1624 219.9 2 302.2191_206.2 12551202.7 31262851.2 39280710.5 38371953.9 8983716.8 18504265.8 2213437.5 10731017.4 7799526.9 19547934.2 19060419.9 7240817.3 9856136.4 6242016.1 11190536.9 9994572.5 7375267.1 13262742.7 13960029 16803423.5 16022983.1 10814215.8 1923867.9 15091166.2 8953030.2 45054434.8 42831717.5 12965746.9 11732253.2 16739481.7 9606767.3 13516228 22618896.8 8086494.3 14429487 14391114 17444357.7 6134601.9 4610865.1 16245483.7 1844127.9 9593312.5 24560406.8 11746668.7 11616073.3 13814651.7 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1635460.4 2000782.5 0 2049509.2 3098145.2 1614453 2401853.8 2711323.7 1400002.5 0 1837816.5 4827183.7 4615368.1 2244481.2 21521146.9 2057958.5 0 2506993.6 2792354.5 2419188.2 0 0 0 0 1920935.9 1190937.4 2894661.4 1225305.8 10084620.2 2449252.9 5023219.5 4062962.2 3775967.6 3882014.3 9595447.7 7343694.1 247029.9 0 7686832.7 0 0 2169993.6 3397445.4 12085054.8 0 0 1934737.8 4949191.7 770381 653199 0 38456.3 0 7502027.8 0 0 0 427646.3 9746785.2 5131120.2 8400854.9 3991446.4 1779786.8 14360767.6 3247734.9 0 2961138 0 421921.7 303.0075_32.9 C10311 7-Chloroemodin M-H Unique NA 303.0075 32.9 2 303.1359_235.8 0 16080076.7 18521095.4 2044948.9 3307179.4 8531126.9 1342562.2 5413890.1 0 12660816.5 9534881.5 4069850.2 3359685.9 2613160.2 0 6373418.4 0 0 0 0 0 2788527.4 0 7954380.5 5954087.9 17311585.3 17856631.6 0 6034110.2 9395379.9 9820543.9 6438774.4 9463252.7 2328041.6 0 7758206.3 14267188.9 4818452.4 2185692.4 6935578.7 0 6975143.5 9523077.3 8871709.3 6979462.9 5497947.3 9360542.5 2358607.7 15717687.3 18416148.4 20830458.6 22849901.7 22012335.3 15796561.8 4612466.8 3382809.3 7916647.9 8292717.4 2943753 6062672.5 0 8677440.4 3540063.7 7648732.8 5561326.2 9730355.1 4959958.2 5613885.3 5327661 7318854 0 7834463.7 4203275.8 7578565 15100125.4 11966060.4 3039205.1 2338019.8 9078616 7619981.3 4083374.5 5703975.8 8105202.7 1312231.6 4305059.2 5825981.7 7206484.6 3389018.1 5144583.7 5149539.6 3326040.7 5583488.8 3823798.8 7351459.2 6004798.2 6640487.1 15927190.2 15781650.4 17719772.5 23060864.8 18786710 20615212.7 19556296.7 4426561.8 10947249.9 4692381.1 6676992.3 4827216.3 4954747.2 7553216.8 3635240.5 5457775.6 7985637.4 4218501.8 9035760.8 2932885.7 12960109.4 8934099.1 8085446.5 6142156.5 2531237.5 13426175.9 5024692.5 17840251.5 3378360.7 0 5433649.9 4092205 5917256.4 5368221.2 2697297.7 7754229.9 12169198.3 5768699 3195409.9 5546646.4 3732734.7 0 4483102.3 4942488.6 9152634.3 8144830.5 2761858.8 3340992.1 0 5141766.6 17231911.7 21692793.6 18958382.9 17790935.2 17991750.8 19096884.5 2976779.8 4059302 6770648.4 3423296.2 4304706.6 5402178.4 5055836.2 0 5201054.1 5913725.9 4078684.1 7118496.8 11291141.8 13832707.4 8022508 8393074.4 5868511.1 0 4361441.6 5182850.2 3496957.5 18480750.2 17368630.6 3313374.3 6695023 4694348.7 12737093.2 9223964 6546016.4 5573762.4 5302213.5 5866521.2 3346191.1 4508973.5 5642428.8 4209094.4 3724679 8268100.6 2872212.4 5596021.5 6174332.5 8728472.4 9237447.4 5753607.3 20596655.4 25076090 0 21647445.1 17614704 19754445.3 6290861.7 1511002.1 2457598.2 6145448.5 6745155.7 5101751.6 5936666.5 3783194.6 4292520 4783144.3 6961836.6 3121715 4837212.4 5259187.8 19501471.9 4797447.5 9410809.5 5894178.7 8519380.3 4526535.6 17485421.6 17968837.4 6744752.7 6897625.1 6579950.8 4547980.1 7283458.9 3115175.3 5214529.8 5248230.5 5808486.1 9425847.4 0 6571393 2078900.1 8191168.7 6079126.8 8614399.2 2686131.9 6651496.7 4329512.6 15376129.6 18103421.8 17267293.2 6380534.4 303.1359_235.8 C09357;C09458;C09598;C09615;C09659;C10281;C13715;C14551;C15308 Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine;4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone M-2H;M-2H;M-2H;M-2H;M-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA;NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 303.1359 235.8 4;4;4;4;4;4;4;4;4 303.1382_24.2 0 0 0 2492173 3739173.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5557647 0 0 2935133.9 640161.1 0 0 0 5528710.2 0 0 2433112.1 3317891.7 0 0 0 1403347.4 0 0 0 0 0 0 3029760.7 6248772.7 6437037.9 3164911 2258650.2 0 3792051.8 0 3237359.8 3361173.8 3442933.2 1622080.7 0 5476852.1 2468478.2 5914061.9 0 5697586.9 6832480 3571061.9 2497757.3 4722147.7 2016527.4 6680970.2 4024949.9 0 4937588.8 0 4294468.8 0 0 2463251.7 0 4846803.1 1542015.1 3720216.5 1749930.5 3564902.7 4476323.7 3706373.9 2892172.4 0 3071521 3782252.6 3235491.5 0 6660619.2 0 5713221.5 0 4781441.2 2740915.8 0 299660.6 1578011.3 3812307.4 3275926.9 1737997.9 5478371.4 4820787.9 4155571 2600158.7 2533904.2 4021026.5 3196879.7 5421445 2654525.3 8820987.3 1639784.2 0 4808123.5 2155027.4 6349706 0 0 0 2746493.5 0 821385.8 2378582.4 2085894 0 2338676.8 0 2158297.4 5427338 5953038.2 3299817.3 4383205.1 4412167.1 986332.5 0 1214240.3 0 3723365.3 0 0 0 0 0 0 4253028.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3119445.8 0 0 5509468.3 1968439.6 0 4081515.3 0 0 0 0 7928582.2 0 0 5586025.1 0 3217757 3895519.7 1339042 0 0 0 0 0 0 0 0 0 0 0 0 0 4552120.2 0 6990463.1 0 3930279.3 1662934.6 0 0 0 4354868.9 0 0 4239471.4 4103066 4053765.7 5114388.2 2851485.7 7938730.7 3382411.4 2309652.1 0 2819081.9 3946033.7 2168403.9 5926063.2 1521292.7 4238657.1 2821613.1 4924084.6 5926202.2 0 2692137 711884.6 3672828.4 3014636.2 4261073 0 2784183.9 7236547.1 172416 1580356.4 3270467.9 2251837.8 303.1382_24.2 C09357;C09458;C09598;C09615;C09659;C09984;C10281;C13715;C14551;C15308 Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine;N-(p-Hydroxyphenethyl)actinidine;4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone M-2H;M-2H;M-2H;M-2H;M-2H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA;InChIKey=CKHCFVWFFIHGMT-UHFFFAOYNA-O;NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 303.1382 24.2 4;4;4;4;4;4;4;4;4;4 303.2_236.2 0 0 0 0 0 0 0 0 3801681.1 0 0 0 0 0 0 0 0 0 11967832.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3373152.8 0 0 0 0 0 0 4935114.6 2182083.3 0 0 0 0 0 0 0 6356300.4 3245129 0 0 0 0 0 0 0 0 0 16701711.5 15089624.8 0 0 0 0 0 0 4710477.1 0 3653223.5 0 0 0 0 0 3007792.1 0 2556850.3 0 0 0 0 0 0 0 8564531.8 0 0 0 7557152.3 0 0 0 0 0 0 0 0 0 0 2142761.7 0 0 0 0 0 0 0 0 0 0 0 0 0 3854386.2 0 0 0 0 0 0 0 0 3795212.4 0 0 0 0 0 12686120.1 0 0 0 0 0 1883005.2 1588618 0 0 0 0 3350327 4714389.7 0 11223579.6 0 0 0 8263469.9 0 0 0 0 0 3041927 0 0 0 0 9211172.9 0 0 0 0 0 0 0 5037870 9038369.1 0 8663417.2 4670116.3 0 0 0 0 7481082.4 0 0 0 3900878.1 0 0 0 0 0 0 10367228.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4239014 0 0 7436679 0 0 2227026.7 0 0 0 0 0 0 0 0 0 0 6120785 0 0 0 0 2729638.9 0 0 6331094.8 0 303.2_236.2 - - - - - 303.2 236.2 4 303.2235_223 2123920.7 0 2599044.3 2414589.7 0 0 0 752173.9 2813619.4 0 0 0 935549.1 0 0 722919.3 604222.1 6736978.2 0 7866586.5 0 0 0 0 0 2960812.8 7178253.7 0 0 869186.1 0 1209252.5 3494954.7 0 0 1067298.3 0 489811.4 0 4185984.9 0 0 0 0 0 1150172.7 0 1413114.6 2222453.9 2358380.8 2465627.9 0 0 0 0 295353 6464775.9 2360437.2 1622174.2 1063485.8 0 0 3505084.7 0 1229067.5 0 1338179.1 3093254.5 1107306.1 2637438.7 2982999.5 2109466.1 0 0 0 0 0 0 0 2696722.9 0 4340931.4 2024524.4 0 764287.9 0 534088.1 2747011.2 1330930.6 0 815070.3 0 785895.5 0 683030.2 1387716.7 0 5354010.7 0 4328515.6 3135730.1 0 0 707652 0 0 0 0 457521.1 853465.4 881802.1 0 0 0 0 0 3270690.2 0 502743.5 3565640.3 0 0 0 0 6080931.4 6772231.7 0 0 0 2750609.4 0 1234400.9 0 575485 0 0 1788095.9 0 39717.5 0 0 4274209.4 0 0 0 3810843.4 0 3262766.4 2128731.2 0 3374012.9 3056688.6 723935.9 0 7790490.9 454961.3 0 0 0 0 0 0 1684781.4 0 2187719.2 0 0 0 0 1895236.8 0 0 581757 0 5317600.4 0 2761584.8 673466.9 0 0 0 0 1447223.1 784186.6 0 0 0 0 0 0 0 0 0 2171529.8 0 958316.5 0 0 0 0 0 0 7139507.6 3761710.6 869419.4 2322516 0 0 1676209.5 378521.9 0 0 5781888.7 0 0 618738.2 4992648.7 0 0 888287.9 578452 0 0 3036162.9 1410985.2 0 1114696.7 0 794848 0 603250.2 0 2407274.9 0 0 4220438.8 1155379.6 1990950.7 0 0 0 713143.3 0 0 0 3033218.4 0 303.2235_223 - - - - - 303.2235 223 4 303.2328_237.6 733637672.1 2077081649 2162194887 2152043554 593748163.9 998784854.9 213190740.2 648287156.4 536339196.3 1433117343 1100744744 511341838.8 465949764.8 418777877.4 523685413.4 738173913.4 742341318.9 757884053.8 1023301160 1149995275 1215387577 436837588.6 189605009.4 1043313546 761918339.2 2301010808 2169274255 891557257.5 498526295 1167478796 1064544246 809931338.3 1121752604 720352007.5 639911184.5 784887635.4 1701840502 635469946.8 364060924 882892033.5 64934508.4 811028962.4 1394197371 842040114.7 973396795.5 755987292.1 1153832810 426283880.2 2152609296 2123976195 2603714168 2337863678 2309695044 2344694198 969190797.3 489260819.4 973259893.2 958790471.3 494558215.3 681053574.6 791355385.1 884263521.5 559081693.1 731562654.2 729543614.4 1382868971 588136204.5 665002471.6 678606890.9 797382902.6 760344874.5 899589508.9 556186496.7 1019476563 2382961463 2407235713 330177302.7 586366293.4 929043167.5 1043016707 693423441.5 705116340.9 985794820.6 518678051.4 573149686.1 548350437.2 706510940.1 567833305 790562440.2 580883230.8 549677930.8 656300645.7 644600275.4 635238605.2 679506148.5 802787071.5 1560411320 2165665349 2165470734 2403256237 2226833854 2241105274 2168318765 500384529.3 1236332651 564060041.3 903120938.4 938730933.6 790174925.4 1298200681 563307143.5 629778123.4 991963997.1 491118576.3 1274655115 499042594.9 1728786989 1031357085 1038383632 751664801 298819211.9 1541198517 657352260.7 2334665554 1062217726 1032744954 534438202.1 494590288.4 690401006.5 782150455.8 378794263.2 1370542548 1337320083 885829849.2 504671116.6 757524496.1 741011161.7 236879198.6 634325917.5 643854027.5 918467766.3 928313655.3 337277783.6 375441894.9 1366761962 797916451.1 2406001093 2475720862 2059250289 2324703542 2139092529 2255816959 356874751 719271517.6 836187509.1 533366653.1 495141460 614904623.8 517467477.2 842568015.4 591781730.2 681319541.2 567032065 940339955.4 1417265970 1315306679 829105621.1 1147549945 722757419.4 390918386.8 583231066 513993748.4 477431189.9 2191411256 2263953736 799084776.1 897041506.6 503097240.9 1577135104 948808940.8 802004443.3 666476857.1 623133237.2 990737467.7 954535390.6 782697373.1 815581736.6 472879313.3 658000337 982710412.9 326222518.9 638956705.9 735009743.1 1091942117 1060410127 747531860.1 2803437973 1925062406 2243417518 2294824745 2223742002 2195570942 1028772429 803593956 516025639.5 774079890.4 813568093.2 614920682 739913311.2 588963227.9 489728273.4 558628710.4 1002656785 404568310.6 691997685.2 482022186.4 2347615331 653424404.6 715539140.6 670999474.7 1177464663 748729160.7 2110823663 2085152626 821940563.3 1041793985 851584431.3 480086505.7 987261273 494112664.8 860531857.4 723622696.8 829594143.3 1106468234 387428149.1 642584310 308232113.6 1016517962 797495821.5 944572209 351379766.9 851506524.5 580106274.2 2126988424 2077141297 2352655532 781357631.2 303.2328_237.6 C18601 Sodium oleate M-H Unique NA 303.2328 237.6 2 303.2455_255.2 0 0 11080324.6 14203487.4 11311058.1 9510937 5559173.3 0 11451474.9 26222532.4 28413279.6 9785664.3 0 0 9606184.2 14154529.4 0 13996165.6 0 0 28033578.7 15170088.8 5430359.7 0 15398330.7 0 0 27751760 14598751 16160102.4 18205923.9 14485237.5 20682356 20099232.2 7951730.1 17755558.5 16301089.9 17966638.8 5391232.2 17454345.1 2686692 13433961.3 22376765.4 14341054.5 19094504.2 8225302.9 18009650.9 0 13302853.5 0 10018756 10659659 16127087.9 17848029 13902794 13856943.2 27319050.8 22926925.3 11017976 16966113.3 16558794.3 22123538.3 11282493.1 11927713.2 15875173.1 21502463.9 4320069 8547924.1 19525798.3 31072841.7 20591105.7 20585423 8680867.2 13134071.8 21896887.2 11822711.5 4583013.6 8489579.4 23748405.4 19394043.1 11158912.2 12788703.6 18120693 11779354.6 8492959.2 0 11334637.4 7563288 13050796 14064052.1 4962868.1 8933544.9 9377091.4 7175352.3 17040186.6 21507714.3 22400303.1 12807793.3 11250433.8 8478554.3 9673182.7 13897173.1 13516275.4 7241443.4 26593252.8 14490641.6 26543018.8 14187983.1 23975409 21169519.9 9145618.6 15249808.6 15698411.9 12029350.1 27735063.6 7979349.3 18999018.3 18315074 16518721.8 15856080.5 3511653.5 21596038.1 14679833.5 22065059.4 16806173.5 21536657.1 16756348.1 13584274.4 14474066.3 11474187.1 6294333.4 23498044.8 15809742.6 19635039.4 11469708.3 9357470.4 12624703.4 4887428 14673761.2 19413747.1 6393890.5 13949157.9 4128497.9 4234555.3 13319278.8 18542196.1 16243306.9 18367297.1 10704736.5 16232966.9 17710625.7 16328935.4 9452085 6505272.1 14593168.1 7478007.7 14898107.4 11658030.8 11308235.4 16987465.2 10959563.8 8482582.6 13596208.4 22481550.2 16904101.5 12411396.1 18171197 20292675 12656915.6 10198097.7 16553607.1 5858042.3 9467647.6 15019286.4 17583408.4 7729664.8 25556014.8 8113129.2 28087086 11623419.6 17971331.6 6673057.9 9870257.5 24508902.2 24075699.8 13852055.9 13700312.2 9724708.3 8617064.3 20257871.1 2146906.2 10956062.9 20080938.5 24961647.7 24618205.1 8915951.4 23198891.8 13567695.5 0 13401189.3 0 10477767.5 22623523.1 18987034.9 9633478.4 13206206.1 16890314.3 9058044.2 7367109.1 13351804.4 10461366.3 15678411.9 14793274.1 8287738.1 17749841.8 11312795.8 29424978.9 21535380.9 12979056.6 11848781.2 24662365.1 15224107.7 22191598.2 15304220.9 19039332.7 18793296.5 10697415 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366735.6 260821.8 501972.4 438603.5 0 180578.1 264377.7 371891.2 274848.1 202030.8 207041.5 258250.4 272060.4 0 0 149391.5 563463.7 304.8613_136 - - - - - 304.8613 136 4 304.9008_19.2 61569.1 0 0 75515 0 0 57259.8 0 0 0 0 0 55462.1 0 0 0 0 78906.5 64942.7 67998.8 66189.1 85893.9 165356.3 0 200588.4 0 0 0 234786.4 0 0 416783.3 0 0 0 78753.4 0 438661.1 0 70682.3 0 199996.2 436030 77400.8 96029.5 647695.4 383164.7 0 66760.7 0 0 0 0 0 0 119545.4 0 18333.6 464087.2 0 314008.9 0 146783.8 152061.9 461509 4733.2 251114.2 336118.2 508716.5 372864.8 0 287152.3 191465.8 710569.1 0 12098.6 391052.9 476098.1 224743.1 405893.4 17383.3 392317.8 41120.9 146713.5 0 336106.7 0 7960.8 0 31942.9 534767.2 6246 213.5 534198.8 391292 0 342468.2 113591.5 9272.1 2457.1 32559.1 33853.3 0 203030.6 54410.7 54997.4 59466.7 316411.3 415939.8 226799.7 529544.9 131830.7 526218.8 51111.6 50809.8 376072.4 0 53342.5 473915.2 367187 0 45350 44426.8 62449.9 64297.3 328794.2 114270.2 43678 34360.2 0 59771.6 47629.1 77459.5 102521.4 57376.1 46774.5 64344.9 150066.5 246933.1 363791.8 0 343454.5 70555.5 50723.8 46276 970259.6 71215.8 0 673688.5 92887.6 103621.1 120521.1 0 0 0 87463.4 89567.1 93989.5 0 143303.2 0 111585.7 97159 0 0 469853.4 86377 102144.1 101704.4 0 181530.1 79198.3 78850.2 0 104444.6 109107.5 0 900507.1 408662.6 112833.7 133267.9 85403.9 99842.8 80953.1 107122 92250.1 349828.8 114873.4 796342.4 291317.6 85695.3 113657.7 76408.2 101954.2 460304.3 102759.9 184941.1 201401.4 110701.2 35206.1 0 61959.1 71869.4 64294 40048 63769.5 325300.8 76269.4 463411.9 60516.2 0 732577.5 771701.2 727359.8 332777.1 390597.7 0 302857.6 125896.2 250889 67279.9 362254.6 78973.2 0 61255.4 269178.5 54073.5 244477.1 53455.6 59894.3 38343.6 59967.3 88824.7 67396.1 151121.1 54051.9 77617.5 72918.8 71229.3 59420.1 569646 267937.9 44637.7 64316.5 58350 35751.6 137309.9 304.9008_19.2 C13522 Mitobronitol;Myebrol M-H Unique NA 304.9008 19.2 3 304.9035_49.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 854405 502227.1 504068.5 0 0 250617.6 0 0 0 388262.5 0 0 598077.1 0 244773.7 0 0 0 177744.1 0 0 0 607725.5 506876.3 527947.1 0 358636.5 390576.4 0 0 0 0 0 0 0 324521.5 531077.5 653573.1 339981.4 402185.5 255959.4 346322.3 0 378539 447808.9 533829.5 668056.8 297041 293039.8 567705.7 393196.8 0 299284.4 0 1019983.3 0 0 421353.4 578739.3 381588.6 340293.9 0 0 0 301298.9 346144.6 258233.5 685347 770895.6 0 352990 0 0 199528.5 679947.3 639460.5 381232.1 478099.3 0 0 0 0 0 0 399461.7 0 0 0 301866.8 416019 378383.5 419071.5 0 475232.2 458072.3 1072027.1 287790.1 0 0 0 408294.1 0 0 377313 0 0 418877.2 0 295012 0 0 699428.4 0 0 0 0 0 0 0 327682.9 386431.7 0 359989.3 0 0 0 970053.3 0 0 0 0 0 0 0 0 372870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1004604.6 0 0 0 0 0 441409.4 0 616018.9 0 0 0 0 0 0 280950.3 0 292875.8 387557.2 0 0 0 0 403579.8 0 0 0 0 0 0 0 0 0 0 0 0 0 405800 0 0 0 654203.4 561147.3 344000.5 477522.8 0 0 0 475347.9 0 555952.2 0 0 207583.2 267092.4 0 247952.8 0 782732.4 0 0 616102.1 0 0 0 0 0 0 0 371292.9 369452.2 0 0 0 0 0 304.9035_49.1 C13522 Mitobronitol;Myebrol M-H Unique NA 304.9035 49.1 3 304.9212_30.3 2392601.2 0 3244800.1 2235198 3176208.5 2036074.4 2948639.6 2210270.8 1609268.8 2653935.7 4114597.3 2935727 2545486.4 4172067.6 3302038.3 3421794.3 3034876.7 2580118.5 1847333.5 4098468.6 1708345.1 2681693.8 2359835.7 3267840.3 3426937.2 0 1631712.6 0 2108281.1 2412923 2442973.1 2659875.4 2012985 2314833.5 10975249.4 2458825.1 4076385.2 3740303.3 4299506.1 2860726.6 492794.9 3451855.3 1347814.4 2337297.5 1899655 2592189.9 2777822.6 3094305.4 3742175 2511639.8 3929078 0 0 0 2062545.1 1371287.6 0 5476602.8 0 1409240.3 1272217 5799722.4 2405733.6 3025340.8 2945710.4 0 0 0 3367379.9 1755873.8 2578266.1 3754170.3 2998912.8 3094694.7 3633682.2 0 3619935.9 2656413.7 0 5903255.2 5186866.8 0 1884421.8 2367786.5 0 3684815.8 0 2028331.8 1976302 1150192.1 3960380.6 0 2338922.5 0 1733365.5 0 0 0 0 1591771 0 2261388.4 5211246.8 4283810 3532368.8 2346982.1 2563022.3 2400542.9 1469861 1549314.9 3700852.3 0 2163931.6 3477118 3811639.9 2593102.7 7359251.2 2228043.8 2756193.5 1648021.6 0 1113292 3237212.5 1118437.9 3772027.8 1826596.2 2704736 3419331.4 1591888.8 1942269.6 5786636.5 0 1601148.9 0 0 0 3409521.4 0 890695.4 1680347.5 3533439.8 4319968.3 2786366.9 0 4053784.3 2993507 3108434.2 2343183.5 0 1464401 636490.3 2183505.3 0 4318661.5 2376947.6 2603507.1 0 0 0 2025520.3 2291315.1 2392145.6 0 2349216 8456951.1 4309752.1 2096090 3171177.7 3519396.7 0 2390422.6 3236321.6 2222087.5 0 3355730.6 2659618.1 0 2945972.5 2098019.4 1941725.9 4146604 2893523.4 3535857.2 3054435.1 0 1938097.6 0 4039242.8 2401274.2 1213873.4 2112077.1 0 0 3609023.9 0 2025403.9 7346835.7 2204392.8 3001686.4 2819006.6 3990774 0 0 0 4188735.7 0 4568751.7 2021099.9 1024261 1062211.5 5955740.4 6659858.8 2101021 0 3701067 1485799.9 1577255 4745298.7 2392862.9 4998734.7 0 3958202.4 4188773.8 4171061.4 0 1880599.5 1950977.3 3744781.4 1739416.5 0 3797972.7 0 4016564.1 2473368.6 0 1291889.2 2928617.2 2260862.2 1512731.1 1903934.5 2185697.5 246979.2 0 2592998.1 1980086.1 4203751.3 2681807.1 304.9212_30.3 - - - - - 304.9212 30.3 4 304.9265_48.3 2519192.6 2390184.1 1959263.1 1953571.9 1950672.9 3032147.6 1514249.6 2472569.3 2208257.3 1452174.8 2087479.8 1970387 2653382.8 1934836.3 1808345.6 1724098.2 2404585.1 2150252.3 2064026 2010107.5 1836389.6 2818708.6 1920265.6 2085748.7 2268496.1 1308786.7 1958992.6 3506011.9 2624793.9 2082742.5 2064785.9 2270262.3 2216272.9 1761131.2 7726637.9 2148753.2 2179870.4 2652999.3 2211578.7 2096884.1 1608329.1 2159205.2 2227199 2722688.7 1880417.9 2454962.4 2119180.8 2589301.9 3334576 3821759.8 3194994.9 2860018.1 1340407 1204935.9 2298697.7 1638672.5 2822439.7 2723078.4 2502504 2534633.5 3152262.4 1434410.7 3645731.4 2232142.3 2779858.9 2840120.2 2735711.6 2264494.1 1255945.5 2747481.6 2491109.6 2989177 111723.8 1794099.6 1882332.8 1065450.6 3205702.1 1430476.3 2611324.2 2629534.5 2076105.9 2084221.6 2609179.2 1956213.4 2287483 2669383.2 1760272.5 1997553.1 2543017.8 4099965.1 912801.4 1548570.5 4915872.9 1417750.9 2809810.8 2329913.4 3227654.2 2510268.6 1878151 4036570.7 3131990.4 2745659.6 2727299.6 2183933.4 2364667.8 1821999.4 2150426.6 2361438.5 3180238 2015805 2092727.7 1792523.6 2244404.8 2291530.9 2628014.5 2147278.4 1882363.5 2116345.9 2317692.6 1947377.7 2035521 2743533.7 2096457.2 2547271.6 2043394.8 1877135.2 5438641.6 2212237.3 1782785 2289970 2004330.3 2089811.8 2118215.9 6423885.8 1944417.9 1795192.8 3328415.1 652964.5 2197953.1 1915563.6 3015283.3 1810480.5 2152557.2 1832062.5 2195533.7 1868835.8 2802580.3 2302987.7 3589894.5 3593715.7 3409372.5 2838437.8 1246134.7 1959912.4 1701837.1 1734728.9 2065881.8 1665130.6 2442742.4 2310958.9 1668112.2 5495759.3 1968327.7 1989453.1 4922556.3 1572482.7 1965613.1 1962652.7 1890919 1185566.6 1809311.7 1685780 2079107.2 2961396.6 3091837.5 1795748.1 1878688.8 1818418.8 2003361.8 2154732.7 2967501.7 2648146.4 4493438.5 2077366.8 2094578.4 2275886.1 1994096.5 3710963.1 1333121.3 1769471.7 1222283.5 2094185.2 2594541 2198239.2 1891033.4 1972251.9 3708723 2515740.5 3392267.5 3171934 1744967.4 1705670.4 2106176.5 1901353.6 2954872.1 1820800.8 2728150 2316901.6 2469584.6 1772599.8 2579081.2 7095489.4 3272009.3 2327903 2516035.6 1873667.2 2118984.3 2348219.6 3171445.5 2242169.8 1808361.1 2142022.9 2624050.6 2180463.2 2036974.5 1389829.5 1925544.8 1927509.7 2147506 2504484.9 2395237.7 3677157.2 2166375.5 2185032.7 1105700 2025598.7 2014944.1 1858384.9 1561703.1 2086947.3 1988267.6 1994138 1086841.7 3077233.1 2970345.7 3962205.5 1978771.2 304.9265_48.3 C14445 Tris(2-chloroethyl)phosphate M+Na-2H Unique NA 304.9265 48.3 4 304.927_182.9 309810.1 591335.9 421482.2 421369.5 229535.3 330956.1 376572.6 259836.1 274770.5 386357.5 371577.3 275644.6 300579.8 290194.3 365686.7 257164.7 241394.7 258598.5 369883.6 397327.6 310645.7 327371.4 305650.2 286368.5 316700.8 565786.5 553907.5 284117.1 357506.5 451827.3 389211.3 308252.3 428007 371215.4 240965.5 443991.8 386213.6 256093 327745.4 285772.4 244009.2 379547.9 221991.2 357080.7 289282 248315.7 282237.6 399378.4 661353.6 592712.6 625831.8 770528.7 539155.5 642734.4 234826.2 356461.7 321214.2 310618.6 318680.7 324999.3 301864.8 318645.5 333658.3 361858.9 239125.4 330167.1 335147.5 201168.8 380858.7 344429.5 366495.4 344367.1 374020.7 309610.1 609271.5 578818.6 405138.5 400617.4 230761.6 313222.9 327244.9 333366.6 304515.6 301215.4 370310.7 286797.5 238699.8 326972.2 389254.1 313607.4 277272.6 372632.8 372104.7 295408.3 354425.5 280937.6 265007.8 401790 367575.7 543246 455966.1 544910.8 283420.3 406856.2 454352.7 403829.8 324048.7 127500.4 449796.1 401875.9 391778.9 322165.1 406458 335550.3 382286 372032.1 319129.5 415963.9 347176.6 192997.3 371026.9 435038.8 361079.7 246079.8 403500.6 299761.3 313604.6 318940 351823.5 99758.2 407803.2 430075.7 292405.9 404010.9 376958.9 439087.2 337679.1 204357.1 410579.9 312371.8 301475.5 281869.7 347309.7 477137.2 340698.4 373206.3 427191.9 678548.3 548631.2 367557.6 674051.3 605196.1 209406.9 349687.6 383380.1 269238.4 210543.8 332835.4 302137.4 245216.7 144613.4 261353.4 396107.8 303156.2 381788.4 212254.4 356620.3 316731.2 288657.7 321536.8 332017 363869.5 322805.6 625257.5 459111.9 258074.1 232126.8 302117.9 365731.7 435886.9 340284.1 413889.2 453095.8 378422.7 419897.6 471658.2 251863.1 367707.8 339699.4 341382.9 457646.8 491533.8 380482.9 384655.8 356724.3 391605.2 367726.8 405675 468832.4 187853.4 339008.4 527077.7 265778.7 426050.7 299114.5 482196.4 268541.5 276468.2 201150.5 132613.9 427643.1 396000.9 365595.5 383481.2 236557.7 388760.7 351452.7 315818.8 388139.6 398473.8 357817.3 342378.2 397319.7 595794.5 356550.2 279286.7 405340.9 372629.6 379225 515846.5 412889.8 435629.2 295410 523214.4 69030.8 353423 453031.1 324918.8 485304.1 376369.2 308444.6 255641 268154.8 459452.9 546611.5 458280.8 324145.8 304.927_182.9 C14445 Tris(2-chloroethyl)phosphate M+Na-2H Unique NA 304.927 182.9 4 304.941_28.9 3557766.5 1190469.2 1270120.4 1286541.2 4128720.9 1473580.1 5270043.7 3868937.8 4266106.9 5654585.4 5073843 4271852 4070773.5 5044594.1 5630126.7 5294099.1 4742288.5 3546643.8 5419929.9 4915999.9 5522788 4026504.5 5262124.1 3978583 4495032.4 1358706.2 2198479.1 4887834.3 2674051.8 5145132.2 5784663.2 5670303.9 5159875.5 5270407.2 5201706 4229505.5 4842667.7 3418680.8 4263755.3 5667523.9 5318439.7 5060979 5070853.2 3824798.4 4375956.5 3565921.1 2222930.9 2502164.3 3685333.2 3879973.1 1140554.7 0 0 0 4703714.2 5771108.9 3303308.9 4831801.1 2904814.9 4855444.8 1785823.5 4783339 5230688.5 4336380 2042112.4 3470013 3984689.9 3525514 3132337.3 3675571.2 4772237.6 5100331.6 4933652.2 4642341.1 0 0 3515526.3 3341254.5 5097537.2 3758496.6 5409940.5 2454238.3 3750799.2 5272218.4 3128513.9 5732633.1 6030105.4 4923343.4 4550592.9 5658880.2 4817202.9 6026456 4665395.5 4687048.5 3683825.1 4542919.2 5065537 329758.2 244112.1 2434350.4 0 1297163.6 177265.7 3968175.7 2730587.3 4872787.6 2782663.6 4811994.9 1419731 5176374.2 2712592.6 4279478.5 4325836.2 4622198.8 2933201.5 4299271.7 4602171.8 5194982.7 4771262.6 5103103 5187647.5 3377445.4 4470505.8 0 5172548.5 4693988.9 2924921.3 4575598.5 5411166.5 4681212.8 4528723 4507529.2 5832240.9 4889772.2 5121887.6 4577873.2 4023806.5 0 4434753.5 5254274.9 4652929.3 3908613.1 4930543 5993495.8 4675566.3 4682643.9 3410570.6 0 0 1158972.6 1739472.3 3701856.4 5024442.9 4592700.5 1640418.7 5859320.6 4374255.3 4656456.5 4874383.6 2721368.2 5072851.4 4492842.4 5016842.5 5796698.1 4440519.2 3584836.6 4576835.6 4719674.1 5510151.2 3675732.5 4924627.3 5625932.6 3288056.6 1526974.4 4011099.9 5361875.8 4885494.4 4556862.3 4509748.8 4064628.6 5253623.5 5074300.1 4756609.9 4656150.9 3115288.1 4152937.6 4380684.6 5158076.7 3910990.9 6022498.6 4529064.6 4343514.5 5176600.2 2756697.1 4627569.4 5021853 2731279.8 2530525 0 3491498.3 835536.1 1050943.3 3459277.2 4607373.6 4196424.9 5644107.6 5213087 4594038.3 3410702.8 3934764.5 3460091.5 5195198.1 4235021.3 4685638.4 3706250.5 3527935.4 5396509.7 4417770.1 3278545.8 3339400.3 4540417.5 5457463.7 1538095.7 1788536.5 4864425.8 4638693.4 5958507.8 3694182 4889702.7 2906928.2 5065082.5 4991973.5 4811041.4 4582943.7 0 4773009.3 5314549.9 5702535.3 5167608.6 5039278.8 6343103.6 4719229.5 5119759.2 847692.2 2139617.7 2236537.6 5578225.5 304.941_28.9 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M-H2O-H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 304.941 28.9 4 304.9458_18.9 0 120787.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112866.4 0 0 0 225617.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45401.3 172697.8 0 0 0 0 0 0 0 0 0 0 95886.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87534.1 59864.6 0 0 0 0 61287 0 55885.5 0 0 0 0 0 0 0 45037.8 181313.7 0 0 0 0 0 0 343618.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301742.5 75387.7 0 0 0 0 0 30150.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33372.7 0 71029.6 0 0 0 0 0 43895.1 0 0 0 0 76197.7 0 0 0 0 0 168626.8 0 487782.2 207523.9 0 202055.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55083.6 98257.7 77721.2 0 0 96105.1 76032.4 0 56945.2 0 148118.9 0 101568.6 0 0 0 0 0 0 0 0 0 28878.5 0 100160.3 180208.1 649845.9 87803.7 304.9458_18.9 - - - - - 304.9458 18.9 4 304.9813_35.6 0 0 0 0 1303432.9 1553910.2 1447327.7 0 935823.5 0 0 767917.6 265231.3 923647.2 1889823.8 1138499.4 642753.4 915154.2 0 2004448.8 1917157.4 1602157.6 1189920.4 0 3913993.5 0 0 0 3952297.8 0 1176867.4 1052871.7 33851 1018770.5 1325915.3 0 0 2758177.5 858634.7 1093622.9 0 857077.6 1103635.3 1249387.2 0 1422820 1503706.9 1243260.5 0 0 0 0 0 0 1694045.7 1329695.1 675173.7 681533.5 3220344.1 1284045 1926606.9 0 1597156.9 1509694.5 1811913.3 682771 3062765.4 611138.9 3904062.6 1835289.8 0 2875523.2 1961225 4254141.5 0 0 1634717 2029895.3 811161.3 1985464.2 0 1988139.1 0 584682.2 488834.7 2052906.2 657107.4 454417 670640.8 729856.6 1240569.5 366396.5 1868877.2 2227935.3 978652.3 529710.6 1428091.4 0 0 0 0 0 0 1419368.2 1589152.1 1445091.7 308978.8 2923323.6 1259064.8 1284655.9 1168630.3 0 1558847.6 2788354.7 1326373.3 2265265.6 0 0 1113598.3 1753888.8 0 0 1212623.3 0 619958 1188410.6 0 1261913.2 0 0 1139456 0 0 0 829093.5 0 0 0 583353.5 1319697.1 0 1106804.2 0 0 0 992579.6 0 0 0 0 0 0 0 0 0 0 901200.8 0 0 1313270.5 1105740.8 0 0 424694.9 0 3975906.2 0 1060887.3 0 0 2571538.6 235491.4 1944332.4 0 0 0 0 2758853.4 1172192.1 1312376.5 0 0 959730.1 0 0 0 920754.4 1923008.1 1177015.4 1708978.3 0 0 961708.5 402542.8 1072820.2 1243142 0 0 0 0 0 0 859435.7 773257.1 1606105 598029.1 2283301.9 404618.4 1829445.9 0 3040640.2 2580636.4 2751015.5 4522819.1 1585796.1 1844434.4 1715553.6 2398797.3 1709996 1031110.2 588020.9 2455699.3 0 0 836177.1 891074.7 0 945875.5 352753.1 832268.6 1491725 826190.4 720419.2 439161.6 0 510926.9 1435837.8 971613 0 0 958894.5 945629.3 0 0 0 0 0 304.9813_35.6 C04286;C05699 35-Dinitro-4-hydroxyphenylpyruvate;L-Selenocystathionine M+Cl;M+Cl Multiple NA;InChIKey=ZNWYDQPOUQRDLY-UHFFFAOYSA-N 304.9813 35.6 4;4 305.0045_33.1 0 0 0 0 0 0 0 4036198.9 1744335.1 2482631.6 0 0 703677.3 2538569.3 0 1372004.8 0 0 1142586.3 0 1391428.1 0 0 0 0 0 0 2126408.1 0 0 0 5515773.5 2372326 935240.4 5671769.5 1464919.2 0 489794.3 0 0 0 0 0 2051539.1 2722855.1 0 1200192.8 0 0 0 0 0 0 0 1493893 0 2294960.2 2590482.8 0 2189262.5 0 1916274 0 1277208 0 1480141.3 0 2499265.5 0 0 0 0 0 0 0 0 0 0 2592654.1 820960.8 1317525.9 0 1947975.2 0 5704315.8 0 6899517.4 1420602.1 1542543.9 0 0 1029363.6 0 0 0 2506724.8 1275111.1 0 0 0 0 0 0 0 0 0 0 3360025.4 0 0 0 2990169.6 3310696.9 883337.8 2707507 0 0 1342190.6 0 779315.3 1062465 1625652.4 1628200.9 0 0 0 467907.3 1544645.3 1449105.1 3217516.9 2131809.7 3619536.8 6188550.6 655158.8 0 2857807.6 376283.2 0 1098198.3 0 1807097.7 2592106.1 1768870 3598519.5 2577902.3 0 0 0 0 0 0 0 3546325.3 0 4584746.9 1257353.7 1104107.2 1331848.3 1489809.3 0 1328894.5 1807710.2 3887161.8 0 0 0 2534261.2 1300383.6 0 1149783.4 0 0 1745437.8 0 0 0 4084265.1 0 0 1434817.2 0 733278.7 2078126 0 0 1147678.9 0 0 0 1425387.4 1139282.6 1335752.8 6755243.4 0 0 2394095 0 0 0 0 0 0 0 2415230.1 0 0 2046972.6 4948019.6 433332.1 1394974.6 0 0 2562775.1 1214154 0 0 1686472.2 0 0 0 1695950.6 2110544.9 0 0 0 2000147.8 0 0 0 0 0 0 0 0 0 0 1710342.3 1339536 1107437.1 4807766.5 0 2593049.6 2531298.5 0 0 0 0 305.0045_33.1 C10311 7-Chloroemodin M_[+1] Unique NA 305.0045 33.1 2 305.0185_165.4 233234.7 0 223600.5 351985.7 288824.5 369454.9 372194.8 0 0 375430.1 400766.2 625247.7 349413.7 0 184746.3 192304.5 341001.6 305299 312555.1 256870 453723.1 341513.2 328021.1 315429.1 173339.1 269366.5 484468.6 266104.1 443143.1 226848.8 264338.1 0 274338.6 302384.7 0 342364.6 271237.8 273458.5 258973.2 526615.2 501440.9 300781.3 292534.6 0 706737.4 327950.8 177779.6 526444 226032.6 353081.6 0 300645.9 181876.4 260011.8 510325.8 491809.5 0 0 634662.8 265653.4 419695.7 344317.2 172638.4 394035.8 375874.1 253321.2 0 277928.1 69949.1 488853.1 387934.7 181461.7 0 0 151394.9 198962.4 269059.5 525161.1 0 341921.8 322764.3 0 479273.7 228259 214151.8 260142.3 259879.1 524392.8 231044.8 366715.2 397373.1 415460 289129.2 0 616074 0 313782.1 405683.1 172198.5 452212.1 112161.2 204681.6 278453.1 601641.1 369923.4 415151.5 424641.9 628678.9 403418.1 274792.3 244925.9 444741.4 187313 450386.8 406443.5 341280.1 484951.2 289706.7 337826.3 484737.5 487539.4 538642.3 334729 218189.5 407897.3 139827.7 262929.4 367184.7 295787.8 415403.6 453048.5 297515.2 258302.6 461289.2 218076.8 178937.1 224777 466444.3 660628 461943.8 66490.6 334305.7 267780.1 56483.7 0 366678.2 291736.8 354274 213248.7 113872.1 259061.9 195279.2 223535.4 274366.5 126156.9 0 518332.6 139342.2 471565.4 407189.7 359450.1 0 0 436075.7 446916.3 357806.6 362397.1 48630.6 502556.8 447466.7 398765.5 236978.6 399685.5 437513.6 396677.6 231110.7 0 140219.7 324453.4 222634.7 410290 452509.5 689706 500980.3 275802.7 363084.8 370633.1 499433.2 503787.3 271963.2 225889.2 351133.9 398828.3 461798.8 405723.8 531733.8 222070.9 47392.4 224211.5 190231.1 202857.3 520214.1 357879.9 469961.9 263771.7 372623.7 402190.7 227828.1 222317.6 134522.3 181897.6 412127.4 340774.7 378193.8 144276.7 233370.1 455353 556498.2 399642 384261.1 411875.1 229764.5 146792.9 129928.5 398075.3 608586.5 201509.8 444427 279266.4 447303.9 150160.5 393199.4 526217.9 271459.9 234859.4 198620.5 442733.8 587101.6 0 400583.1 335558.2 469776.5 529156.6 249458.6 247713.6 199263.9 708481.2 305.0185_165.4 C02355;C13623 23-Cyclic UMP;Monobromobisphenol A;3-Monobromobisphenol A M-H;M-H Multiple InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N;NA 305.0185 165.4 3;3 305.0335_19.1 659893.4 0 92439.1 0 0 0 641817.4 0 117004.2 0 278317.8 0 214188.5 0 169390.7 696920.1 0 0 235493.6 308683 184357.9 88019.7 0 0 0 958327.1 450599.1 281266.8 0 260620.1 0 0 0 524510.3 0 0 0 0 0 356000.7 2768693.1 0 151059.5 235439.6 0 0 0 3445141.7 0 623935.7 0 286815.7 0 0 0 0 0 0 0 0 0 711804 0 0 0 2567985 0 597941.3 0 0 414018.1 0 0 461403.4 0 0 0 0 0 0 0 0 176220.1 0 0 0 0 199 0 548264.1 2207063.3 0 264952.5 0 0 0 0 0 1008338.2 0 0 1101092.2 794338.3 0 0 0 209819.3 103511.1 0 0 0 328224.8 0 0 126400.6 0 0 0 27153.4 0 1096283.1 53380.4 0 0 0 0 0 0 663384 0 0 2342716.3 0 263425.2 0 188237.2 556457.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341381.8 0 0 0 0 0 387927.7 80901.1 424361.3 82425.1 0 0 1113612.6 0 0 1713223.6 148593.6 0 448942 0 121286.1 100698.8 177119.6 69002.2 114978.5 0 0 0 1314145.4 0 0 0 3646904.6 0 0 0 99519.8 0 0 0 0 0 0 0 26577.5 246549.1 38687.4 0 0 0 0 0 73301.4 152135.2 0 0 0 0 1267945.3 3286904 2116513.1 0 0 203166.7 0 0 0 0 0 0 358427 0 274620.1 1989810.5 0 0 201555 0 0 0 0 22751.6 0 0 0 0 0 83797 305.0335_19.1 C07905;C15296;C18789 Leflunomide;44-Dinitrostilbene;Fosamine M+Cl;M+Cl;2M-H Multiple InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA;NA 305.0335 19.1 4;4;4 305.05_69.5 190852.2 0 0 0 0 0 0 0 0 56773.4 2514238.1 0 0 0 257448.2 0 0 0 0 1548777.9 0 1055464.4 99354.8 0 0 0 0 930442.7 568531.5 0 0 0 0 1489759.5 0 0 0 1280609.7 69310.3 0 0 0 124728.8 0 0 749024.5 0 0 0 0 0 0 0 0 0 0 472010.9 466770.9 1797897.3 372307.3 1019682.5 499931.7 96170.4 560644.3 4649159.7 0 0 1030865.7 787204.2 912718.8 0 0 708167.2 0 0 0 1288958.1 713715.1 132383.7 334207.5 474307.7 192931.6 91850.6 102080.8 336926.6 0 103901.1 200635.2 141075.5 0 3548631.2 316740.7 262612.6 1255810.4 66827.5 0 0 0 0 0 0 180041.6 394899.2 0 0 0 0 0 138018.1 0 1684570.7 0 0 0 0 825606.8 0 0 0 0 0 0 0 0 0 0 155757.5 1508446.6 0 0 3252856 0 3021425.2 0 51807.9 1281522 1040886.6 0 0 43593 61663.4 1533791.2 0 413136.2 0 0 0 0 0 0 0 531023.3 0 1779768.5 0 0 0 0 0 0 366491.2 0 0 0 0 0 0 0 0 0 444543.8 1550861.6 247806.9 0 472647 0 0 2391000.7 0 0 0 0 0 0 0 0 158426.3 272237.4 177968 0 0 0 284904.8 0 0 0 0 0 0 0 0 0 0 964397.2 393745.6 128724.2 0 2587793.9 0 414769.1 405580.9 122416.2 0 0 0 2016386 954752.3 4144714.9 171335.3 0 0 341696.4 0 0 320098.5 17485.8 894896.4 320168 0 0 0 0 169462.3 679880.6 0 299437 0 55043.1 508692.2 0 0 0 0 0 0 0 0 305.05_69.5 C11112 Isoprothiolane sulfoxide;Propanedioic acid 13-dithiolan-2-ylidene- bis(1-methylethyl) ester 5-oxide M-H Unique NA 305.05 69.5 3 305.0819_109.9 324371 1543339.9 1551767.6 2195030.9 1881679.9 2855157 2475673.5 2128751.7 3351383.2 1519351.3 1907767 1230179.4 2077339.7 2411293.5 2013298.5 2200267 2067109.9 2142100.9 1332857.4 1334367.4 1409797.2 857377.1 2243820.8 959804.6 2627421.8 875008 102138.4 291788.9 2012446.4 1251711.7 1673068.8 1784468.1 2110272.3 2037277.7 1507726.8 2243533.9 1059263.2 2348906.9 1341245.7 2243809.9 2246607.2 851510.1 1806579.4 914661.2 1196284.4 1680179.3 2650786.1 2008569.9 1706332.9 469056.2 408588.5 1291956.2 486171.2 1156109.8 1309144.3 1332365.5 1244998 1435889.3 1567309.6 1818960.4 1692211.9 949263.4 1283453.7 2074801.7 1609797.2 1659326.5 1340100.9 1425680.3 1501756 1507099.3 2005387.4 851432.7 1741021.5 1496193.9 891092.9 1167437.7 2161335.5 1377047.1 1499859.2 460241.8 2038739.6 1517725.1 1177491.9 1767217.6 3058144.4 1631790.6 1969657.5 2514340.5 2043033.7 3097610.6 1113139.8 2124929.9 1658211.7 2183274.2 2278787.2 1578512.1 1746153.3 6087489.7 1260310.5 1281972.2 1043188.5 1663831.3 2220208.4 3474495.4 1351495.3 2089896.9 2495606.6 1778292.4 2653305.4 1480343.5 1260055.9 1445491.9 1668439.8 2254560.9 1811144.8 2706115.5 2236454.9 2483692.4 2467824.5 2766317.6 3538834.2 1976286.1 1748783.4 2095189.5 1394048.8 1204326.8 1542939.2 2226189.6 1703528.3 2389384 1501359.7 803150.5 1850890.4 600882.7 1280338 817011 1242403 1119132.9 1241568.9 1133484.4 1288467.9 1599878 1164181.8 525453.7 968866.1 623863.9 174559.7 74696.9 1614578.8 2167648.7 2001300.2 665865.6 1427612.9 3093028.4 444927.1 1999139.1 353883.2 959320.9 1607254.9 1459426 1432502.1 2445502.1 2905055.3 1460474.8 1311048.1 436103.8 1834916.1 1670854.8 1034359.7 2990671.6 2282568.9 2301940.2 1836401.4 1320572.1 2687741.3 1693328.8 2227120.4 2069071.1 2449038.3 1674335.8 2591530.2 1892886.7 1896687.8 3321491.5 2049468.7 1708656.6 973136.2 815576.3 563093.5 1623512.2 1009951.9 936763.1 1372224 1273794.4 889820.8 2230781.1 622849.8 1287704.9 1872436.3 2439374.2 1262745 1328241.7 1323050.7 1213356 1253702.5 1537464.9 1360733.9 1334761.6 1368855.4 5381560.7 1469700.7 1401729.5 1443666.3 1429719.7 2483451.5 1513812.6 1398793.5 1385957.2 1520004.3 1332984.1 1334447.8 1384771.1 1284113.7 1341077.6 1453713.2 1407628.8 1266697.8 2174231.3 1534288.3 1478635.8 1491463.6 1289970.1 1528206.5 1844756.5 1581945 1605412.9 1310326.8 1214254.9 6277901.6 1335829.7 1781741.7 1490497.9 1394131 1492155.4 1567090.5 1412443.3 1638591 305.0819_109.9 C07366;C07877;C10246;C10265;C10484;C18679 Prazepam;Chloroprocaine;Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;23-Dehydro-UWM6;Prejadomycin M-H2O-H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N;InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;NA 305.0819 109.9 4;4;4;4;4;4 305.137_72.6 0 0 0 0 0 83296.3 65361.7 74576.7 103688.7 395449.2 225277.4 118070.5 0 0 0 159134.2 0 0 0 0 0 158280.5 117709.6 0 0 0 0 78475.6 179027.2 0 0 0 0 0 0 0 0 0 0 0 77258.5 0 0 0 211499.6 203212.5 0 0 0 0 26775 0 0 0 161875.6 0 0 161890.1 0 43702.6 77476.6 0 0 108284.5 0 156815.7 0 98999.7 0 0 0 188922.6 86582.6 0 0 0 0 80105.6 0 0 152176.4 0 38056.2 0 347991.6 156987.9 50812.3 0 204988.7 193180.7 0 96233.2 0 126362.5 377097.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73520.7 0 0 0 98216.5 0 0 276083.3 0 0 0 0 0 0 0 0 0 0 104857.7 85327.3 0 0 0 0 0 0 0 0 0 202326.2 0 0 0 0 0 0 0 0 0 0 47608.6 0 67058.1 242205.3 0 84332.3 74561.8 0 0 226431.4 0 173973.7 268099.7 141430.1 0 0 0 0 0 0 0 0 0 0 95998.2 280341.6 0 20569.4 0 0 0 0 0 0 0 199672.8 111495.7 0 0 0 0 0 0 0 0 0 0 0 259836.3 0 0 0 0 0 0 63554.9 195075.3 0 0 0 83469 0 0 0 0 0 149170.7 0 0 0 0 0 90501.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.137_72.6 C01513;C09299;C09374;C09431;C09455;C09487;C09494;C09497;C09499;C09522;C09536;C09557;C09587;C09602;C09603 Lupinate;Lupinic acid;3-N6-(4-Hydroxyisopentenyl)adeninyl-L-alanine;(S)-2-Amino-3-(E)-4-hydroxy-3-methylbut-2-enylaminopurin-9-ylpropanoic acid;Arnicolide A;Dihydrohelenalin acatate;Confertiflorin;()-Confertiflorin;Eupaformonin;Gaillardin;Isotenulin;Ligulatin B;Incanin;Lipiferolide;Matricin;Ovatifolin;Pyrethrosin;Tenulin;Viscidulin B;Xanthinin;Xanthumin M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SYTRJRUSWMMZLV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 305.137 72.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 305.139_146.2 0 0 0 0 0 0 0 0 0 0 0 194181.9 0 188048.8 172413.7 0 0 0 0 0 273113.1 231197.5 247583.9 0 0 0 0 0 193130.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183118.6 0 0 0 0 0 0 102929.8 0 0 431841.7 0 0 1228045.6 0 439601.9 133597.5 0 0 0 0 84849.5 117631.6 0 0 0 0 86272.7 0 0 86561.7 111199.8 44903.9 0 766049.5 0 37439.7 0 49624.7 393698 0 57554.3 0 0 271077.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266014.5 544340 0 0 0 0 0 0 0 0 0 0 0 0 24597.1 456685.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361859.4 0 0 0 0 0 0 12851.3 0 0 18871.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681437.8 0 0 0 0 0 0 0 123569.5 0 0 0 380240.4 0 0 0 0 0 0 0 81011.7 0 0 0 0 0 0 0 850988.7 76783.9 0 78990.8 78811.6 0 0 58884.4 622957 0 0 0 0 0 150242.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63967.6 0 0 0 0 0 0 0 0 0 0 305.139_146.2 C01513;C09299;C09374;C09431;C09455;C09487;C09494;C09497;C09499;C09522;C09536;C09557;C09587;C09602;C09603 Lupinate;Lupinic acid;3-N6-(4-Hydroxyisopentenyl)adeninyl-L-alanine;(S)-2-Amino-3-(E)-4-hydroxy-3-methylbut-2-enylaminopurin-9-ylpropanoic acid;Arnicolide A;Dihydrohelenalin acatate;Confertiflorin;()-Confertiflorin;Eupaformonin;Gaillardin;Isotenulin;Ligulatin B;Incanin;Lipiferolide;Matricin;Ovatifolin;Pyrethrosin;Tenulin;Viscidulin B;Xanthinin;Xanthumin M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SYTRJRUSWMMZLV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 305.139 146.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 305.1507_249.8 880283.2 1855077.8 2316798.6 2244226.7 1553210.3 1155835.4 3564680.9 0 1096691.7 4303888.6 1912150 590635 0 0 0 740497.7 1184858.5 1051809.7 1089444.6 2859949.6 1819709.6 0 0 2283317.7 0 2140570.7 2364621.7 0 0 1728040.5 1500173.2 1351757.7 1643751.8 2298279.1 0 715162.2 2039793.1 1919900.3 0 1351107 0 0 2622682.3 1457919.3 1847494.9 0 1465030.4 1389426.6 0 1853227.4 2954833.3 1587646 2511290.8 0 0 0 1694599.7 0 0 0 0 3181848.7 0 0 0 0 0 0 0 1705847 695555.4 2488363.9 0 1071715.5 2842640.7 1908784.1 0 0 1341968.5 0 0 0 0 0 0 0 1032868.7 0 0 0 0 1371267.6 741923.1 0 938091.3 0 3055777.8 3149077.9 2270312 1588713.2 0 2494769.3 2177178.8 0 2071751.5 1079506.1 1704964.5 955819.1 4244429 1459954.4 0 0 3714815.7 1682600.1 2632379.1 0 0 1792131.6 2033338.4 0 0 0 0 2570399.9 0 1907955.4 580471.2 1060896.9 1353150.4 985369.6 0 0 1800681.9 0 0 0 1284591.7 0 0 1697837.5 997834 1089832 0 0 1401434 0 2086914 2227037.9 1712713.6 1583144.5 2429813.9 0 0 0 0 0 0 0 0 1110270.3 0 0 404177 1673371.6 1346880.5 0 0 1993588.3 0 0 0 0 0 2316474.9 2222034 0 1923150.5 0 1576363.2 0 0 0 1104180.5 995531.8 1853307.6 0 0 0 0 0 0 0 1152010.6 3324508.8 1462495.6 0 2806705.8 2477698.2 2026494.4 1947907.2 2336071.3 2081128.3 2730297.3 2278816.8 0 1134836.3 1144265.5 0 953169.8 665782.3 0 0 2221163.3 0 1696470.6 0 3934993.5 0 0 0 2539311.1 1121374.2 1959124.1 2195852.3 0 1730827.2 0 0 1327190.7 879390.5 0 1501880 0 1457308.2 0 0 0 3041305 1005753.7 0 0 1582835 819478.5 1977652.7 0 1675529 0 305.1507_249.8 C03758;C04227;C14257;C15194;C15211;C15255;C15323;C15454;C16666;C20144 Dopamine;4-(2-Aminoethyl)-12-benzenediol;4-(2-Aminoethyl)benzene-12-diol;34-Dihydroxyphenethylamine;2-(34-Dihydroxyphenyl)ethylamine;Octopamine;1-(4-Hydroxyphenyl)-2-aminoethanol;p-Hydroxyphenylethanolamine;Methyltrienolone;Metribolone;17-beta-Hydroxy-17-methylestra-4911-trien-3-one;Androsta-49(11)-diene-317-dione;9(11)-Dehydroandrostenedione;44-Bis(4-hydroxyphenyl)heptane;1-Methylestra-135(10)6-tetraene-317beta-diol;3-Hydroxy-1-methylestra-135(10)-trien-17-one;1-Methylestrone;Hexestrol monomethyl ether;(RS)-4-1-Ethyl-2-(4-methoxyphenyl)butylphenol;Vanillylamine;Androsta-14-diene-317-dione 2M-H;2M-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H;M+Na-2H Multiple InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;NA;NA;NA;NA;NA;NA;InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N;InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N 305.1507 249.8 4;4;4;4;4;4;4;4;4;4 305.1784_161.8 0 0 379312 0 1172340.3 1336193.4 1090970.9 1023118.1 538954.7 1557743.5 0 1578425.8 2175852.5 1026688.6 1462993.9 964632.4 1024509.6 1382497.4 0 1840234.5 2874391.3 0 1183339.9 0 578246.2 0 0 0 620303 45616.5 1569435.9 806728.2 0 2171573.5 1415375.3 708521.4 0 1014045.1 1033095.5 1906859.1 1416235 810623.8 0 1848895 1563344.3 1606957.2 1760937.2 200290.8 0 0 0 0 0 0 892762.4 982440.5 832649.2 528527.3 802160.5 1211970.2 1060841.7 1321908.2 1259364.5 886909.5 1237574.9 1080763 618014.2 788161.1 644516.7 722791.1 1763630.9 0 835978.4 551610.4 0 0 776987.4 560085 1941480.7 2094273.9 1915755.3 1743858.5 1395886.1 778818.9 2995136.9 1271171.1 3232617.5 1246915.5 1857374.1 1316383.9 1364224.5 1983689.1 737104 587878.3 951306.5 1332573.5 1271393.2 0 0 0 0 0 0 751360.2 2118742.1 2557224.2 0 1160763.7 1137429.3 1442732.7 786344.9 546525.1 0 1346544.8 0 622089.4 0 0 2455939.3 876262.5 442028.2 0 813789.3 0 873801.4 1644104.4 1967170.5 1123606.1 0 1743772.6 1420893.4 0 1528122.9 603091.6 889362.5 1157474.2 877410.3 839116.4 705643.9 954569.6 1136793.3 723853.2 1134189.9 3157350.4 1757177.9 1408304 0 0 0 0 683847.5 673406.6 1016874.6 433381.2 1358071.5 741920.5 1156510.2 1134258 753271.3 1412021.2 939778.9 1933356.4 602669.7 933659.4 0 2400552 0 0 1519833.7 702877.5 0 1129942.9 0 547738.6 0 573089.1 0 1028586.9 0 1170650.5 1366216.3 1671056.5 0 1621701.9 3010590.3 619707.5 2283208.4 1331824.1 0 0 2442320.5 1233469.2 1667324.8 1146131.8 0 1217679.8 0 510673.6 0 630032.1 629612.1 0 930384.2 1326257.5 0 1035787.8 1283124 681431.4 888162.8 437176.6 1984595.1 1311733.8 0 618219.7 3014824.4 687204.9 722132.8 960928.4 1757448.5 1030885.5 2152831.5 1209891.1 0 0 957517.6 1047721 1888918.6 1626201.7 1457996.4 2324940.9 0 1121255.9 0 1195695.4 1179378.2 915718.5 935987.4 1922616.7 0 957259.9 1513889.1 723811.9 2713657.8 0 459893.2 0 408213.7 305.1784_161.8 C14183;C14300;C20203 Compactin diol lactone;ML-236A;Di-n-pentyl phthalate;Diamyl phthalate;Capsiate M-H;M-H;M-H Multiple NA;NA;InChIKey=ZICNYIDDNJYKCP-SOFGYWHQSA-N 305.1784 161.8 2;2;2 305.2393_236 13736437.9 42223586.8 44993186.8 44396229.7 11995116.3 19576168.1 4462904.1 13830093.2 7527684 19326203.8 21542461.2 9695055 9110530.2 4949725.2 11547373.9 14405565.5 10158693.1 14708691.9 20499914.8 22100606.4 24613477.8 8063416.2 3498417 20270400.1 15541559 43873915.7 43986406.9 18206527.9 10186730.3 14936212.4 21517709.3 16168981.9 17411806.6 14500387.4 20613432.9 15833110.3 32708814.7 12707845 7087154.3 17171520.6 1323612.4 15961411.5 27299630.9 17342704.5 13389198.9 15211835.1 24920037.9 8668406.2 44684532.7 42779289.1 37090787.8 34424570.9 49083335.3 47904645.2 20351186.3 10313230.2 15726417 21369379.9 7386711.6 13876016.9 16313191.8 17528014.2 11515901.7 15085131.9 14581505.3 28941922.3 12090059.6 12950021.7 14454066.2 15954324 15461547.6 14267353.8 8186726.2 16318818.1 52776611.6 36168292.2 6163585 11878434.4 18899502.7 22285536.2 14341807.2 9645118.1 20428353.3 10316220.2 7826249.4 10916395.8 14414172.4 11472542.2 15785847.9 8270538.2 10631258.1 12766602.9 12157954.3 12469027.2 13032803.8 13225454 32200804.6 44316345.7 44719351.6 36376275.4 15092942 46415977.5 45291564.2 7598368 24942558.1 10866655.4 18194235.5 17907189.5 16983636.8 25130535.1 10552596.3 11706549 20089379.2 7549076.2 25011893.6 6911682.8 35514265.1 20461898.2 20489116.8 10883523.2 5833072.2 28911740.8 14732738.4 46533874.6 14866095.1 20374541.4 15552710.4 7451230 12616211.8 14335765.4 7125298.3 26395057.5 26075522 17739668.2 9241151.3 14623304.9 13987095.4 6857891.8 9292738.4 11706611.4 17754316.8 17624518 6276641.1 7096693 26200365.4 14044710.2 50405424.9 50517695.5 30307136 31462784.4 42446111.8 41713191.4 7173297.3 14002957.9 23899115.6 10229625.9 9741696.8 11831341.7 9684395.4 15824745.9 11429547.9 13113756 10879331.9 18021995.5 27048160.5 36852390.6 16226004.4 21360759.4 13632902.6 7665455.2 11808031.3 10023175.4 9267275 45880928.6 44539250.6 15463754.4 16313783 9362634.6 29415160.4 17777748.2 15295472.5 12726893.9 11751377 14015634.4 18945133.7 14523798.6 12341333.5 8982328.6 12127422.4 18498957.3 6672851.9 12265493 11220258.4 20286013.5 19724567.9 14258330.1 56912408.8 29887344.2 43731991.3 33032170.5 32185620.3 32274474.3 20142517.4 15504460.1 9240602.2 14648986.3 15324114 11826916.6 14475420.7 10930036.8 8607797.1 10459194.8 20487299.8 7149957.6 13120876 8550320.8 48481885.4 12474229.4 13225304.5 13204408.9 22619055 14162324.4 43803526 43396417 15790884.2 19650109.5 16410155.1 8714143.2 20001466.9 9258646.4 18326150 13754079.9 12604377.5 22452174.4 0 11819430.5 5224485.6 20154044.7 14673258.3 18403005.9 6439369.7 15879484 11112038.8 44366000.5 43506680.6 47507179.9 11736658.6 305.2393_236 C18601 Sodium oleate M_[+1] Unique NA 305.2393 236 2 305.2486_250.1 172824613.6 300194941.1 373178791.1 347155202.5 177942409.9 188779995.9 103159213.4 211382369.3 157248779.4 377949554.8 319935013.3 139058604 150630236.2 87642600.9 162877810.1 218693996 205147288.1 230700832.6 223564794.7 367878003.6 406954236.4 116463674.1 91858734.8 265788852.4 221173313.3 378888181.2 356434731.8 158279822.2 124987927.3 319452369.9 270882025.3 257941868.4 258621586.2 247421890 113131303.9 167438129.9 367780004.4 187088282.5 126921830.4 275303784.8 20345205.2 200344210.4 362504558.5 257903977.2 244074967.2 132404159.1 306810188.5 164206400.5 316021214.5 313026159.8 349369742.2 339947900.2 392559820.5 378797684.8 206573263.5 140827727.1 307012324.2 256969327.4 184995509.6 156105093 201855851.8 279898188.9 134462415.7 157099681.9 192618843.8 334290101.7 104218458.5 160519886.7 292822122.3 289027610.1 265021968.4 267308519.3 106821647.7 232918953.2 396462881.3 381572487.6 83956737.6 116941131.5 304519198.8 271580037 197986007.4 185215035.6 211475583.5 195518831 131290140.1 80390507.8 163480669.5 121677223 159557634.4 186813548.8 149776878.6 180809286.1 186563143.2 147923726.4 250871924.1 280230628.3 451147612.2 358183463.5 360033793.5 351459075.6 294593081.8 333944517 319188433 134680387.8 399854172.4 207076872.2 311048665.2 197828481.2 328011097.5 286664155.7 188369513.2 166666795.8 308958613.8 177364452 432732988.5 108033465 361209846.7 269412433.6 241272506.5 197239386.4 62430089.8 366326858.6 246260751.8 334344396.8 233729632.4 347117400.6 163581184.5 189876390.1 223620703 181954559 117801811 275533344.9 349215088.5 213212065.4 152619667 146435881.4 236129847.5 63683597.6 188078017.3 274846370.7 175674734 193604859.7 72916626.7 93212709.5 255014617.6 261518343.9 355241935.9 358335261.3 279738502.7 320522254 347985092.2 354872864.3 127059800.2 128951508.1 224193711.9 149608407.2 182310263.3 175018675.7 145372840.1 231601672.9 134873660.2 177503445 203852121.8 334549340.1 270017556.5 226467453.5 245627883.9 344997972.9 152051283.2 160277123.5 223629375.1 114463811.9 117767879 397688424.6 369814677 144889051.8 335940256.5 150591116 334423035.7 194667127.2 172177261.5 116254961 228061000.8 258596043.8 352186240.9 196353782.9 218758579.8 137645275.8 131902327.3 286597688.8 72800948.7 174886664.3 252703477.4 380442752 281243844.1 153363619.3 493857240.8 312332100.5 302807093.8 306659604.4 339305637.6 365070851.6 286795960.7 255377208.6 164380706 197079405.2 222044667.3 147788126.6 165968624.3 170587208.3 123117317 149434070.8 256187291.5 144441771.5 260390720.8 128009166.9 525257020.5 176370091.3 170518452.8 200772038.3 344938263.1 197389742 321195512.6 317996373.9 263270783.5 333263311.9 181700389 180813930.2 255762377.1 143928707 262069333.3 213358801.3 183661881.2 272161663.7 77207320.6 169771609.2 52910912.7 387813162.1 238401617.4 217618347.3 64905780.8 290432413 169797896.4 350181619.6 348113912.7 319245689.6 158399596.9 305.2486_250.1 C03242;C09072;C13273;C14882;C15058;C15376;C15399;C16522 (8Z11Z14Z)-Icosatrienoic acid;Dihomo-gamma-linolenic acid;(ZZZ)-81114-Eicosatrienoic acid;(ZZZ)-81114-Icosatrienoic acid;(ZZZ)-81114-Eicosatrienoate;(ZZZ)-81114-Icosatrienoate;81114-Eicosatrienoate;81114-Icosatrienoate;2711-Cembratrien-46-diol;Plaunotol;18-Hydroxygeranylgeraniol;2alpha-Methyl-5alpha-androstane-3alpha17beta-diol;2alpha-Methyl-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3alpha17beta-diol;17-Methyl-5alpha-androstane-11beta17beta-diol;Icosatrienoic acid;Eicosatrienoic acid;ETA;111417-Icosatrienoic acid;(11Z14Z17Z)-Icosa-111417-trienoic acid;111417-Eicosatrienoic acid;(11Z14Z17Z)-Eicosa-111417-trienoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 305.2486 250.1 2;2;2;2;2;2;2;2 305.346_249.9 805465.3 2224700.1 2710231.7 2819050.8 829815.2 782292.5 650647.4 1197376.1 470168 2453610.1 2079415.9 482033.6 344760.3 289519.4 315756.3 1095042.5 1118105.2 1224586.3 1308750.8 2773684.4 3000432.5 582420.2 4041058.3 1862821.6 1189940.2 2816737.6 2756166.6 3195000.9 3088757.4 1924318.8 1469012.9 1538309.1 1303926.6 1442657.4 634532 827393 2274680.3 845787.7 855024.8 1726794.8 0 841123.8 2295492.4 1458127.9 1407292.5 2752469 1788802.9 740838.5 2093790.2 2266884.3 2507292.8 1480977.4 1684316.5 1724794.3 1080828.3 0 1291895.4 713880.5 1551851.6 2375187 1139286.6 1037682.5 816885.6 4125051.1 1291406.1 1251191.9 0 3962279.5 1272852.8 1192512.3 1004517.6 1040610.2 0 822642.9 1705950.8 1716293.5 0 0 1225747.2 1049913.4 5476604 678500.2 1642951.3 797131.3 2894591.2 1550864.8 1985730.2 0 3569120.9 1288338.5 2965866.4 1342160.8 895300.4 1435224.3 954339.3 1068982.9 1853899.8 1465056.1 1569050.4 1653444.7 2300173.1 2438951.6 2420484.5 4862967.8 2822911.3 854867.4 1800193.2 780372.1 1922680.5 1682040.2 530838.9 737808.9 1935979.7 1092259.3 3389343.8 1961275.3 2266590.4 1241639 809837.7 606817.8 0 2270954.9 886004.7 2238182.1 990236.5 2026842 781956.5 753965.3 962614.1 775001.5 458545.2 1182738.5 2298199.8 599493 2207436.5 2079030.4 971443.7 0 1275439.7 1654294.6 650634.4 1486558.4 0 0 1442716.7 1528717.3 2944185.4 2612045.3 1768200.7 1510259.6 1640507.4 1720493.1 0 0 0 0 2404127.8 4354047.8 6259522.4 1550410.8 0 1543403.4 967485 1330927.3 1310369.2 1679330.8 1145952.2 1492103.2 1294896.6 0 963163.3 0 0 1665996.4 1606231.5 2989003.5 1354626.6 0 1334698.3 949915.3 1306941.1 0 1085907.2 987046.8 1437011 995427.7 860752.7 0 0 1246031.9 0 2291095.6 1120443.7 1432350.4 1116820.9 909394.7 1828800.7 1989654.9 1407426.9 1669762.2 2203795.4 1875662.7 1660117 1495529.1 1541883.6 853212.1 1172592.5 1104322.6 738914.5 2415793.1 6318598.7 654064 1462788.1 2900080.3 1354927.7 899264.9 3351456.8 657687.8 1063662.1 1095381.5 1977019.8 1090335.5 2257907.9 2174224.6 1372405.8 1840705.1 730022.6 922427.3 1294028.1 1334445.4 1366621.1 1237950.8 1227013.9 1408669.2 0 1094294.6 0 2407056.3 1293998.9 967418 0 1586860.1 0 2157674.5 2196051 1758217.7 1185632.2 305.346_249.9 - - - - - 305.346 249.9 4 305.4588_19.1 0 0 34624.3 281946.2 461985.7 642223.8 809479.9 618805 1205258.6 632184.2 447472.4 443219.6 8355.8 695409.1 1285194.6 751170.5 1296.9 1167760 23583.1 410919.8 796052 2236274.4 591902.6 627313 470765.3 9149.6 1736027.1 319668.5 18339.9 136134.1 1108502.5 752759.7 93529.7 360225 804842.6 1424295.7 1569071.9 1449910.2 547516.8 1336963.3 22675 508713 9984.6 628906.4 879411.2 1517296.8 126778 1125432.1 407031.8 498745.6 3308246.1 0 0 0 709499.9 563747 131192.4 572012.2 176851 1311212.7 580238.3 709855.3 107447.7 438894.6 1233005.2 380454.4 530439.7 898465.6 167861.4 170180.8 1199287.5 2954144.9 667961.3 987664 0 0 788400.4 569283.1 447474.5 430434.6 590139 206348.1 563963.7 1206310.4 624530.9 134076.6 1054825.5 699862.4 156563.7 122446.3 842708.2 2305298.4 136480.6 114484.1 677732.4 504604 127720.9 3077234.4 0 0 0 0 0 1048223.4 533815 1211503.7 1271720.9 536165.5 493970.6 399327.8 1305776.7 585362 152934.8 2069492.5 362668.5 246911.8 0 1346224 310493.8 1004604.8 2086323.6 0 302038.2 836377.8 452699.1 2580846.3 0 371709.3 528149.9 1027422.8 276729.5 1242406.7 0 572280.3 795191.7 714223.9 1951785.3 0 0 869526.5 441841.9 530359.3 554791.3 804430.1 0 1145804.4 0 0 0 1636299.2 81007 913112.4 81301.9 2123821.5 71839.9 91945 354662.8 1368559.5 1820142.1 85035 749556 100409.4 1579353.4 79897.9 1074008.9 0 60118.8 188251.7 105836.4 93373.4 76221.2 471893.1 131777.3 1373492 947752.3 648293.1 76498.9 2071318.1 984923.6 83451.3 86448.1 97859.5 638207.5 1141847 1269827.1 1131084.9 606645.3 1775674.8 538530.3 101045.8 792927.2 1023124 2188430.9 911986.4 82332.6 1200951.7 0 75058.8 0 0 0 0 232715.4 632278.6 439192.5 0 1012773.6 228517.2 425743.6 178962 199138.3 186507.5 885699.2 190269.1 933050.6 1109061.8 348226.7 858195 579299.1 196583.5 1424159 629867.2 0 0 515469.9 1027064.7 3561470.9 965834.4 786134 197951.7 626856.2 751939.8 810502 1844090.1 0 208498.8 729590.3 570322.5 197433.7 225001.2 201892.7 493572.8 2455548.7 0 200419.2 0 454716.8 305.4588_19.1 - - - - - 305.4588 19.1 4 305.9767_19.6 830890 721807.7 774727.1 885441.8 1245371.3 884768.7 808013.4 882309.9 826780.3 855450.4 869026 1064566.9 913119.2 897354.2 741592.5 836583.4 933721.4 858876.7 839766 850365.5 1048180.1 846017.5 3739992.9 904382.4 2895972.7 794492.8 743885 773875.6 1008420.3 2048217.1 789483.8 869550.1 3698984.9 1835490.1 980625.9 787414.3 755862.7 819422.4 841181.8 867189.7 1900060.9 747279.8 731431.1 740460.3 761641.1 777642.5 807770 805819.6 812572.3 768063.4 750339.2 0 0 0 835971.7 3541419.8 989049.1 879519.7 1374600 753210.4 1039918.8 855905.7 787668.1 833607.3 920655 842731.2 823736.4 980280.3 1203583.7 799541.3 777106.9 723465.9 745253.8 1745068 0 0 911019.5 1090353 980369 1030844.1 907532.1 1036477.7 3006262.8 928481.5 788837.4 773041.6 866509.3 1695247.7 718901.8 619839.5 733461.4 684119.1 654744 653585.9 741535.4 745604.6 2896826.9 705127.9 604560.7 1162439.6 3267988.9 1124063.6 643598.8 746402.3 912818.3 1169569.3 909623.1 803195 825291.9 749289.8 883494.2 748839.2 806198 797743 858400.8 879759.1 1074971.5 902906.8 806403.3 741734.7 764566.4 1022925.3 764667.5 819206.5 902354.8 802634.4 3192130.1 770073 924517.9 828177.6 763551.5 788092.6 2186706.3 813412.2 761996.7 769666.9 781742.9 0 819466.9 742435.7 908680.3 773710.1 802903.1 3722676.1 916132.9 1080113.3 1267156 1160942 0 670659.6 653260 1649774 760688.6 705667.5 825112.1 2777599.2 1656771.3 692069.9 2515485.4 746101.7 1589603.3 777388.4 1831022.3 2819393 756741.2 836199.6 3660218.1 788191 815483.7 800699.3 1719852.9 759361.7 2124438.9 698625.9 1516697.7 759869.6 768974.7 698550.5 700725.7 740370 1624686.1 701842.4 690114 689573 701335.4 697135.1 707881 641703 792262.2 805415.2 702174.8 802254.6 722683.7 753474.6 765142.2 714867.9 792981.8 723866.4 704301.5 679048.7 782324.6 833065.1 1240422.3 906378.7 990931.5 917323 4020372.4 1115075.5 1090779.2 1083312.2 3557427.6 856207.3 1183256 864825.6 1134002.5 989856.7 718553.2 994845.7 1034301.1 1020653.1 874865 1150669.8 250424 656042.7 922196.4 1112403.1 996166.8 1126131.6 1015012.2 1247451.9 1149106.3 824375.3 838927.2 878737.9 0 984850.4 855287.9 885306.1 970220.9 919254.1 982538.9 730154 856649.2 881987.9 733102.9 1057394.2 796091.6 305.9767_19.6 C19005 Mecarphon M+Cl Unique NA 305.9767 19.6 4 306.0426_71.8 0 0 0 0 0 0 0 0 0 0 1045643.6 0 0 0 100180.8 0 0 0 0 0 0 540201.2 0 0 0 0 0 0 268829.1 0 0 0 0 535219.6 0 0 0 602821 0 0 0 0 151092.9 0 0 349388.7 0 0 0 0 0 0 0 0 0 0 0 216493.6 928255.5 0 536840.3 0 0 305813.3 2450616.8 0 0 539562 416157.9 458369.1 0 0 385596.8 0 0 0 676959.8 370638.9 55121.7 167701.1 30348.2 89577.1 0 29096.3 130003.4 0 210080.4 61394.7 64020.2 0 1876658 0 0 688322.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30901.4 0 1011600.5 0 0 0 0 487498.4 0 0 0 0 0 0 0 0 0 0 0 901238.8 0 326746.7 1997081.8 0 0 0 0 330489.4 605914.5 0 0 18960.8 0 919252.5 0 199632.6 0 0 0 0 0 0 0 0 0 137083.8 0 0 0 0 0 0 127293.4 0 0 0 0 0 0 0 0 0 146194.7 674379.3 0 0 0 0 0 1097109.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480865.5 182572.4 0 0 1316124 0 0 201106 41867.6 0 0 0 1060135.4 513559 2115703.4 74479.7 0 0 142430.1 0 0 0 0 116559.3 0 0 0 0 0 52373.2 332773.9 0 130831.3 0 0 0 0 0 0 0 0 0 0 0 306.0426_71.8 C13310 Faropenem sodium;SUN 5555;Fropenum sodium M-H Unique InChIKey=HGGAKXAHAYOLDJ-AWSKWOIENA-N 306.0426 71.8 2 306.085_103.5 100704 135079.8 142360.4 128095.1 113426 158658.7 57695.5 153841.2 276996.7 74528.6 203812.6 211155 143018.4 173180.1 162008.5 174095.4 146452.3 160383.8 862374 107065.7 173279.9 167908.3 210250.8 189152.1 172006 114276.9 117543.9 1054097.6 171283.6 160411.5 166474.2 146267.5 240946 154742.3 291801.4 243716.2 171133.7 153964.3 138311.9 155836.6 138558.5 110605.7 264857.5 147008.3 118733.2 137151.3 137778.4 152650.6 133509.7 119468.6 94099.8 116473.5 118041.8 92899.3 142625.4 132693.1 137686.3 124394.7 142009.9 128513.3 169891.4 151028.1 164353.5 157887.9 162537.3 157805.2 147211.8 175606.8 161801 159242.3 1107719.6 156460.7 162016.8 165893.7 139850.5 153133.1 157184 139280.9 110062.6 135444.3 160883.8 146444.3 124868.4 161030.8 178173.2 164863.5 182784.2 169406.2 911564.4 156756.2 164274.6 163642 164132.7 169069.1 171536.8 160381 173252.3 464319.9 166588 164438.8 181618.8 151668.6 175560.3 290892.4 168481.9 164469.2 184143 151023.5 188610.1 157092.9 167918.7 141230.4 161499 181208.6 184973.8 172147.2 216964.7 214168.9 234210.9 218116.9 235099.5 1365684.7 209573.4 164703 167346.9 126892.2 206556.5 151778.1 160479.7 182710.1 167364.7 192779.6 166466.3 104932.3 166777.1 153744.2 142173.5 184636.9 130083.1 129654.5 116633.6 143477 134322.2 106249.8 102923.8 112810.2 111945.4 98987.2 113708.9 61215 142414.3 113969.6 116583.1 0 0 100646.3 155252.5 147543.2 132397.1 881576 106410.2 252284.1 218035.9 234627.5 266963.9 82395.9 205696 157021.7 108991.5 82204.8 101745.9 197344.3 293772.9 263503 86778.5 252532.8 247002 200285.5 225008.9 273824.9 87724.9 211513.5 230748.1 258088.3 257122.2 297949.6 187850.9 147599.6 222337.9 170925.7 142329.5 183689 221304.2 229131.3 55671.8 225644 0 381755.8 241528 585435.9 121717 104925.5 93368.8 127729.7 117072.3 140925.2 148509.7 135793.9 132235.9 0 146586.3 151890 939147.3 128872.5 228388.4 149336.9 96479.3 164478.8 65609.8 168681.4 165000.3 137358.9 113714.5 133082.4 147098.1 143714.4 151153.5 161897.2 176753.8 131868.5 161180.6 175954.8 156460 140209 203420.9 61438.2 111910 124590.4 844063.4 159377 166119.7 201985.5 191942.4 149314.4 193969.3 202298.1 172745.1 306.085_103.5 C01169 S-Succinyldihydrolipoamide M-H Unique InChIKey=RJCJWONCSKSHES-SECBINFHSA-N 306.085 103.5 3 306.1825_163.7 0 0 0 0 179045.2 160290.2 147285.9 175377.7 102480.7 239865.3 0 0 272255.2 321544.6 232965.8 121468.2 151903.7 257029.4 0 284592.8 404590.7 536657.2 181042.7 40455.2 80583.7 0 0 0 0 0 266308.3 139102.3 0 314977.8 535588.2 0 44578.2 166182.2 0 281728.2 170017.3 128462.4 104440.6 269920.8 233561.8 216037 235652.6 0 0 0 0 0 0 0 119662.6 134813.4 0 45888.5 107035.5 155284.9 0 0 0 0 0 159998.2 0 0 0 0 250476.3 390029.6 87727.9 0 0 0 0 0 318754.3 265774.6 273780 246398.1 0 95506 462098 103768.7 503149.6 243305 248474.9 144293.3 184007.5 0 0 0 0 212738.3 202935.5 0 0 0 0 0 0 121597.5 423459.7 440390.3 112576.6 196407.3 176593 220907.1 0 0 0 199901.4 0 0 124557.8 80512.6 405427.4 132931.8 0 0 124252.4 0 0 326173.9 163520.5 166863.6 0 305487.6 212287.8 124159.3 261200.7 101574.9 0 133094.3 109967.4 0 108616.6 122570.4 183243.2 0 192924.1 542425.4 271283.3 236490.5 0 0 0 0 0 0 138252.6 0 0 0 0 112134.8 0 279763.1 0 215639.5 0 0 0 511354.2 93561 0 203126.3 0 0 0 64979.5 0 0 0 0 0 120031.2 128300.1 155513.3 212980.1 0 248993.8 457486.1 0 266524.2 381182.4 0 106486.5 310401.7 168135.1 227019.4 145292 0 151106.5 0 0 0 0 0 0 280721.9 162242.4 107086.2 486660.1 232356 0 90294.5 0 0 176192.4 0 0 453057.3 90159.1 0 0 247033.2 0 349598.6 147826.7 0 0 0 130364.8 269316.6 217606.3 192085.3 320038.5 64494.6 127069 106360.4 143010.1 0 0 77253.2 297139.1 0 0 198008.5 0 381251.6 0 0 0 0 306.1825_163.7 C14183;C14300;C20203 Compactin diol lactone;ML-236A;Di-n-pentyl phthalate;Diamyl phthalate;Capsiate M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=ZICNYIDDNJYKCP-SOFGYWHQSA-N 306.1825 163.7 2;2;2 306.2426_236 0 2314242.6 0 1878862.3 988667.4 985030.3 0 1189727.7 409486.5 2376566.6 4218150.7 433801.8 378834.2 791114.8 511864.7 621209.8 825541.7 1444498.8 0 1260168.7 1400351.5 0 161563.8 1029022.2 585576.6 0 0 2226613.4 301533.1 2016716.5 1659563 1223695.7 0 766377.7 1056175.2 0 2017060.9 649672.4 279851.9 925872 72657.2 765714.6 2670853.4 912719.8 1011520.2 693651.9 1294229.1 0 0 2304654.9 0 3056943.6 0 2959165.4 0 807738.7 2376893.1 958525.2 0 625937.6 619489.2 0 482392.6 0 630637.8 1393832.8 0 0 0 0 621362.1 0 613329.9 0 3010886.3 0 406871.7 0 1059930.2 739045.5 649360.5 692555.2 769117.7 0 494613.8 655846.1 945900.9 514843.8 621968.6 479062.2 0 838438.4 782719.8 1810113.8 0 890515.5 1551662.4 2469516.5 0 2673975 2546036.3 0 0 340995.7 2010150.7 707999.3 1038337.4 992870.5 639550.5 818387 0 810105.4 0 343419 0 0 3391690 1339145.4 1142261.5 1412727.4 0 2390609.1 732775.2 0 3368912.7 961649.6 412342.5 533792.7 395970.2 449203 260687.1 2210543 1632356.6 1247088.8 0 537559.4 931852.3 0 363947.8 934115.5 875463.1 1887399.1 1127935.1 281138.3 1219859 0 0 0 2268909.1 0 0 1995317.2 0 409572.3 0 0 774581.6 0 1274437.8 868043.7 0 714485.3 0 0 3678483 1649294.6 1042968.1 0 702767.6 0 0 0 0 0 1290427.2 884485.4 0 0 1257939.3 1252489.7 779554.4 678695.1 0 1592182.1 1872059.1 909979.4 897926.7 332657 746746.3 669356.5 427199.2 432065.4 1043228.4 596191.9 801253.8 713432.2 3413612.9 0 2950552.6 2375916.1 1991356.2 2574585.8 826658.9 0 701587 723658.2 674077.5 0 631150.9 0 0 322223.3 985123.8 176651.5 518156.9 389295.7 3481117.2 551210.2 955808 608413.5 1217206.4 0 0 2101406.6 1221781.7 1478157.2 771334.8 0 896711.1 467600.4 0 429864.5 0 1319852.1 0 0 0 1392763.2 2430033.2 0 0 0 592005.4 2294639.1 0 0 0 306.2426_236 C20033 Pumiliotoxin A M-H Unique NA 306.2426 236 3 306.2519_249.3 36392149.8 64397239.2 79968267.1 73847743 37393175.7 39641646.4 20968310.7 44621084.8 32762935 79207893.7 68516134 28705036.5 31676530.7 17395015.7 34641872.1 46170456.1 43475643.9 48029709.1 46849010 77879919.2 87293976.2 23161025.9 18827128.1 57645021.2 46522247.1 81695618.5 76038012.1 33953153.8 25138148 68871518.8 57177729.1 54727742.8 54984772.2 52627472.3 37358023 35171225.4 79282452.6 39253619.3 26371230 58560416.2 3046633.9 42714225.7 77631655.1 54605604.4 52262809.4 28010328.5 65388171.9 34982681.1 67185612.2 66513636.5 74417973.2 73299271.2 83202781.1 81341777 44173806.6 29643435.6 65391345 55030928.8 39133167.7 33332239.9 42879869.9 59066905.8 28257539.5 32558311.3 40499893.1 71086072.3 21959039.6 34035955.6 61921856.7 62375803.8 56880994.9 56488151.3 22977592.8 49182545.5 84954782.2 80934915 17436975.1 24637309.8 65037612.8 58246067.7 42473508.9 39693458.3 44926637.1 41568627.8 27440473.1 17171677.2 35182493.3 26183270.6 33867586.8 40428653.8 31296763.9 37892468.2 39287588.5 31741417.6 52180283.9 60068539.9 96562372.6 76575996.2 76938164 75290254.1 63213376.7 70199863.9 67234818.2 28255040.7 85745378.8 43989831 66348070 41411029.8 71339745.9 61276148.7 39071029.4 34914433.5 65217596.1 36774701.7 92120824.1 21950224.7 77938579.1 57887368.7 50642519.3 40383217.3 11853104.5 78593082.7 53227729.3 72497342 49536540.2 73063725.9 49917015 39573556.4 47016828.3 38868420.5 24051265.5 57894165.9 74968035.1 44594706 31697671.3 30324784.1 49730123.2 17300404.4 40072403.1 58218928.6 37046218.4 40342408.9 14302784.6 18534393.8 53848274.6 54786842.3 75432935.7 76433004.7 60614051.5 67179852.5 73978309.2 75213464.3 27348051.1 27952377.8 48459560.9 31929352.5 39412422.7 36605624.4 30641911.5 48150643.1 28785962 37030177 42163955.4 69217176.6 56116590.2 48582249.5 51374228.4 73779329.7 32772592.1 33385398.8 46350242.6 24886831.9 25345823.5 81586951.3 80454306.3 30881923.4 68977082.9 31830092.3 68473004 40921137.5 36262901.9 24563222.3 48985291.2 54819325.4 72674782.4 40568801.4 46006780.8 30086273.6 28548225 59046540.2 16570900.6 36702251.2 53230328.8 79611792.9 58079109.5 32374549.4 100091584.3 95336980.4 67255354.6 66167904.1 75977818.9 75778575.3 57989865.1 53007271.2 33491234.4 41203295.2 45744340.4 29948148.5 34740213.6 34622644.2 25029759 30024084.2 54443151.4 30419738.1 53748754.9 26108648.8 113351721.6 37443677.6 36993021.9 42521496.9 74000204.4 42032341.2 71043618.5 70357667.8 56463542.2 70891330.6 39031236.3 38833238.8 54675843.4 30425762.9 56112301.4 44316619 38623297.1 57987000.2 24984313.3 34963179.6 10969272.9 83868337.9 51317669.9 47117892.8 14056184 61996111.2 37265027.6 74059465.9 73449757.9 69070875.2 33392137.5 306.2519_249.3 C03242;C09072;C13273;C14882;C15058;C15376;C15399;C16522 (8Z11Z14Z)-Icosatrienoic acid;Dihomo-gamma-linolenic acid;(ZZZ)-81114-Eicosatrienoic acid;(ZZZ)-81114-Icosatrienoic acid;(ZZZ)-81114-Eicosatrienoate;(ZZZ)-81114-Icosatrienoate;81114-Eicosatrienoate;81114-Icosatrienoate;2711-Cembratrien-46-diol;Plaunotol;18-Hydroxygeranylgeraniol;2alpha-Methyl-5alpha-androstane-3alpha17beta-diol;2alpha-Methyl-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3alpha17beta-diol;17-Methyl-5alpha-androstane-11beta17beta-diol;Icosatrienoic acid;Eicosatrienoic acid;ETA;111417-Icosatrienoic acid;(11Z14Z17Z)-Icosa-111417-trienoic acid;111417-Eicosatrienoic acid;(11Z14Z17Z)-Eicosa-111417-trienoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 306.2519 249.3 2;2;2;2;2;2;2;2 306.7963_41.8 0 0 0 0 0 1019411 433670.1 252571.2 689651.4 0 1566575.8 1244852.6 459837.1 891508.5 441395.2 0 0 0 0 1209715.5 0 0 493745.6 1239199.5 561777.1 0 0 0 0 1025355.2 0 615252.7 841331 278462.5 1779435.9 238554.4 746778.5 352692.3 0 918221.6 395275.7 0 0 0 0 0 0 1142285.4 0 0 0 0 0 0 1325292.8 98327.3 995670.6 0 1195197.1 0 1046148.7 602791.4 748033.6 0 0 1079521.4 0 0 446488.9 821546.4 1082690.6 684624.5 0 1326962.5 0 0 802618.6 591715.4 0 420152.6 1848899.4 0 374874.8 430352.3 0 0 0 470213.3 479835.6 679249.8 1120438.1 0 0 396576.7 0 0 0 0 0 0 0 0 0 0 0 0 226467.2 894733.6 742386.3 1008821.6 543885 0 1760962.2 580063.7 0 628840.4 711614.1 1365052.4 1399356.5 787715.3 0 975746.4 994540 0 491779.9 446061.6 610441.3 517459.3 0 0 0 0 1651762.2 0 1613892.9 0 659403.5 121888.8 1210877.7 475355.6 0 0 0 895535.1 0 417722.4 0 0 0 0 0 0 0 619308.4 751250.5 0 0 0 0 0 0 0 1184461.7 457671.2 0 0 669299.8 0 374360.7 0 734499.8 0 0 0 0 0 379352.4 1017621 0 0 0 0 0 1456489.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803446.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015864.5 0 0 0 0 0 0 0 655851.5 0 0 0 0 0 0 0 0 0 0 0 402468.9 306.7963_41.8 - - - - - 306.7963 41.8 4 306.8295_24 2241149.4 11646603.2 12082841 12647557.8 4079074.9 3238215.2 3479871.1 3294973.3 3800449.7 3156234.3 3535841.4 3559742.1 3389316.7 3388286.3 3011809 2804670.6 3316299.6 3236651.2 3347180.5 2985143.5 2442407.1 3480151.4 3151725 3562896.4 3826662.1 12456977.4 11436571.1 8134838.7 4138353.7 3943350.2 3281698 3098893 5036243 3594397.8 3645723.4 3470042.8 3060174.9 3830226.4 3410300.3 3368240 2641744.1 3634325 3262203.6 3586086.3 2684394.1 3860508.7 3893039.5 4493668.8 11479487.5 10547665.7 11145126.3 10913258.3 12434507.3 10056854.6 3517645.9 4110011.2 3260628.2 3328160.1 3727664.1 3127375.8 3875576.7 3236824.7 3709293.8 2287527 3128692.3 3250960.3 3915394 4234060.8 3264309.8 2861706.9 3317282.9 4247042.9 2696776.9 4248099.2 11072123.3 11480651.3 3462383.4 3643535.4 2813061.3 2868759.8 3363437.6 3294815.6 3884883.4 3809774.8 3680541.8 3121206.2 3106014.6 2544881.7 2952509.3 4152124.2 3924360.3 3228063.6 7174313.2 3747414.9 3289543.5 3534154.1 2457465.9 12533506.6 12371291.8 11840266.8 14193392.1 10872478.1 12643910.3 3741774.3 3326207.6 3313724.4 3094765.4 3678234.4 3856226.2 2926056.2 3343423.3 3632364.8 3205623.5 4126979.5 4386403.1 3304146.5 3629813.6 3861951.9 3788910.8 3294035.2 2466767.3 4320425.9 3461192.3 13316908.7 3612472.6 4317917.3 3634779.3 3517107.7 3128332.1 3306788.6 4477236.8 3875635 3926563.4 3551729.6 4444629.1 3075905.3 3958252.6 0 3737017 3606899.6 3472564.4 4124997.5 3654803.7 3380700.8 3741239.8 3762129.1 8354663.6 15635072 5708739.1 11834805.5 10750678.8 8969331.9 2677158.4 3764464.9 4462554 3883498.5 3554930.8 2574088.8 4847833 4026207.2 3443554.1 3167366.9 3726500.8 4418534.9 3859652.8 3753843.4 3781457.1 2834524.9 3941787.8 3178949.6 3741867.9 3269453.5 3413417.5 12357113.4 10239827 3331699.2 3753647.1 3507381.7 3196781.6 4539751.8 3841515.1 3074615.4 2420237.3 3606584.4 3783185.2 2783199.6 2978314.2 3625741 3449509.4 3816372.5 3207494.4 3579721.6 3235862.3 2645708.4 3219608.2 3339253.8 13729987.8 13955872 12261648.6 11688489.5 14426806.4 11575666.7 3687493.2 3230591.1 3712206.9 3105043.4 3232819 3202670.3 3954435 3600646.2 3945271.1 3121823.1 5460082.3 3533809.3 3739767.7 3487696.7 3527562.3 3383072.9 3993248.6 3008013.8 2259134.4 3290155 11393463.7 10479946.7 3944965.5 3329613.4 3361740.1 3543805.5 3319250 3247127.1 3121125 6557781.2 3141099.7 2988505.3 0 2789219 2864045.3 3649442 3553201.4 3873245.3 2454769.8 2889260.7 3143980.4 10830909.9 11006027 10864816.9 3041229.4 306.8295_24 - - - - - 306.8295 24 4 306.8532_148.4 747574.9 423989.5 0 564594.5 970822 1041444.6 1239955.5 786255.6 752459.6 1021715.9 800173.5 971802.6 1286142.5 1292623 1306985.8 1281530.9 987544.1 1149253.7 1174690.8 882832.2 1144683.5 1225944.1 1325128.4 1370500.8 1278566.7 603001.7 469323.2 1020278.4 1228568.5 781904.9 1267121.6 1247859.6 578889.4 1117379.8 1214486.4 1100543.4 1224208.9 1257142.3 983112 1214855.5 1378663.3 1147449.7 1272715.9 1130428.2 1014680.6 1220901.1 1222373 1125764.2 422942.6 683948.4 310402.5 0 0 0 1075530.6 1213691.2 1129954.8 1153878.5 1457255 1249741.7 1382222.9 1253710.6 1253462.9 479062 1345190.2 1557758.3 1004783.8 1094591.6 1305987.3 1477406.9 1153761.3 963796.6 1011540.1 1254093.6 342647.2 0 966623.3 1231210.7 1013381.6 975836.1 1014090.6 1257809 1334610.6 969367.3 1002334.7 991863.5 740801 1113867.8 1165502.9 799961 1208204.3 900241.3 747923.6 1042652 865222.9 863315.1 526264.6 0 345685.1 0 0 475001.1 0 1195986.3 996590.9 828231.2 1174883.7 1031922.9 1028469.4 1369210.9 1148407.1 1117548.8 1342216.7 1210157.3 1270931.7 1056573.5 1010150.4 935639.7 950646.3 1025878 1111620.8 1136894.6 1066982 548461.1 682604.8 890150 1252895 791682.7 736923 925304.6 1210257 951424.8 1197651.8 1082980.9 1061917.6 1869960.5 730366 827111.6 1100717.4 1362393.9 1171687.9 1108492.9 996414.8 1009569.4 1183933.8 1370725.6 844986.8 870832.5 469115.8 0 482182 528330.1 540597.7 902934.6 939957.1 1155816.2 1162243.2 1148757.3 985263.6 1224334.5 1154320.4 873449 1155739 1249989.7 1282016.4 1289928.1 1116662.4 926891.5 1128781.5 1077510.6 807417.3 1235088 1237247.7 545205.8 446806.1 1416616.1 1039054.8 1143049.6 1180394 1251716.2 1081276.1 1049020.7 1054828.5 1050208.1 1035130.3 1059501.5 615867.4 973240.2 1239978.1 1745303.6 810914.3 1154734.7 1158548.3 1025138.5 1006793.1 1086011.5 784281.6 324052 0 0 0 0 1092504.2 810415.8 1371501.7 1357408.3 1207710.2 1344752.4 1067556.8 945642.8 1170003.8 913529.9 903702.8 1583862.8 1354668.8 869683.5 995769.4 1350805.1 1555724.6 1101292.1 1041302.6 1142873.7 665307.8 358164.6 1166081.2 1050312.8 661033.9 1139551 1131855.6 1144703.1 958185.2 713028.1 850870.9 759965.4 735995.1 574409.8 1040615.9 1171054.1 1322183 898244.7 1089474.6 931431.5 829776 0 0 0 490532.1 306.8532_148.4 - - - - - 306.8532 148.4 4 306.8723_152.9 451572 133777.7 0 0 298160.1 440017.8 475295.1 533373 464185.8 336660.2 510159.8 352555.3 344103.7 375524.9 457223.2 327133.8 228561.4 200268.7 497457.2 455670 227848.7 585493.5 367733.3 571468.3 348473.3 0 0 190238 515215.8 401659 454263.6 400121.9 425175.8 342629 152416.8 319269.1 288506.7 336674.2 311662 0 319004.2 530814.2 586551.8 379285.4 0 563983.1 287684.1 354234.2 250835.3 0 127696.7 0 0 0 523314.3 377996.8 566134 256585.7 587050.2 603029.9 460613.2 286334.9 367102.4 290320 300285.9 598102.1 534146.4 363743.3 320707 261555 382194.8 380516.8 246138.5 430573.1 0 0 366574.6 388598.5 304882.6 0 105322.1 488418.3 0 355571.3 412005.2 260047 427340.8 521952.3 419952.9 0 328126.1 0 140004.4 335659.7 264430.1 274187.8 560099.4 0 0 0 0 0 0 407739.2 396882.7 343697.4 421887.3 384180.5 471351.9 369187.8 414706.9 442171.4 219794.4 489840.6 278882.9 358429.2 296166.2 0 514045.9 403811.8 456310.1 339437.8 441551.9 162734.1 498163.4 517248.5 0 356469.9 294736.9 352956.7 602456.2 0 396101.2 435546.6 441400.9 0 329057.2 0 393911.7 475874.5 379158.6 253019.9 508016.3 390797.1 319025.6 313403.2 291495 248806.6 0 0 269847.2 0 531754.5 612244.1 105951.2 405869.6 412406.4 476866.1 330834.6 392424 393367 219296.4 349627.5 330152.4 386739.1 575265.6 277189 465897 295700.3 297867.4 519976.1 317833 488301.5 100957.6 201325.6 445314.3 255018.5 418181.4 0 322311.6 357686.9 0 430979.3 0 0 521186 485097.9 329155.9 447986.5 467460.3 503200.5 286136.2 455796.5 277023.1 0 530521.7 143272.5 208944.9 0 0 0 0 257561.8 485461.9 381331.4 312760.5 376814.9 0 411215.6 344476.6 0 412309 525775.3 358956.9 333826.7 364506.5 0 340207 509266.9 368728 0 358969.1 0 0 0 334152.8 435370.5 432372.7 276332.4 391832 309205 420460.3 418134.1 536889.2 965291.8 248504.6 339953.1 211101.1 377597.2 309338.7 382714.2 182025.8 239218.1 0 0 0 309964.9 306.8723_152.9 - - - - - 306.8723 152.9 4 306.9091_142.3 0 0 0 0 561433.8 0 635045 0 0 0 716445.1 553763.1 558706.8 542606 503785.3 333614.4 0 360028.7 0 577615.4 0 0 607071.3 450892.8 0 0 0 0 0 0 300066 261163.2 470249.4 670888.3 305396.1 0 367489.6 362153.9 660639.8 605312.3 693273.5 783373.4 583486.5 671020.1 659036.7 536617.5 757739.4 546630.4 0 0 0 0 0 0 612954.2 281049.1 0 290789 422869.5 0 653744.9 0 395643.4 0 0 255222.2 0 578977.5 601255.8 236967.3 382251.8 616466.5 552863.5 552266.8 0 0 620066 559896.2 512501.1 670210.3 524121.6 515776.2 0 624242.8 450522.7 677349.5 552106.8 492179.4 561277.2 723255.7 675922.2 752423.9 659090.1 759543.3 748080.4 580892.8 0 0 0 0 0 0 0 457095 0 439951.2 357894.1 678691.1 233152.8 586421.6 589520.2 561233.4 541908.2 506711.6 600460.9 680799 618769.5 643384.5 438228.8 653278 667507.5 602598.5 672536.1 0 439018.2 627052.8 668207.6 682252.4 725959.3 430243 734399.4 756533.7 724104.6 306979.1 654421.7 376185.1 724119.9 101778.4 535381.7 491551.7 691022.8 461746.4 402349.7 743338.5 534469.3 515383.6 0 0 0 0 0 0 0 507235.2 862898.1 873390 814179 546736.4 653270.3 630189.7 759337.3 499473.1 722465 603862.8 694797.4 491997.2 386047 494321.9 756418.4 646143.8 392598.6 456847.6 270699.1 345362.6 392608.4 494636.1 448845.8 426108.6 574700.6 637684.4 638824.2 607412 391920.7 784628.9 388678.7 469431.9 686413.6 535027.3 272972.8 529289.7 426844.2 638684.9 0 724905.5 407656.8 617315.8 334086.5 0 0 0 0 0 733802.5 128254.6 544771.9 0 0 466060.5 578052.5 639462.4 440205.5 537120.9 0 657808.7 572476.5 605375.5 518272.2 656761.2 0 535771.4 728366.5 352573.5 0 0 594236.7 369313.7 594882.2 482238.6 766516.6 504214 761484.2 0 495681.1 0 533976.7 836535.3 344622.7 585015.3 220610.7 637598.3 672684.7 736767.8 768801.4 0 0 0 433473.8 306.9091_142.3 C15236;C15238 8-Hydroxy-234-trichlorodibenzofuran;8-Hydroxy-346-trichlorodibenzofuran;467-Trichloro-2-dibenzofuranol M+Na-2H;M+Na-2H Multiple NA;NA 306.9091 142.3 4;4 306.9191_27.7 158994045.7 58910335.9 106155757.1 109357527.6 179883914.1 175658290.6 163719242.8 171467002.1 176584505.3 151410309.6 166246026.4 200547757.1 179688399.1 174957403.3 169991170.5 179630809.7 194577717.5 164450638.1 160035517.8 176905492.3 191158535.7 181750266.2 173310200 181383870.7 188066307.3 109478178 108971909.9 139820635.9 193974491 172467906 181332414.6 170994204 193212716.7 186842232.1 85535928.6 196739486 175909505.6 199169061.9 172168642.2 180587310.9 187714031.6 189791008.4 184999155.9 183174021.7 159491818.3 174438883.9 187258376.1 188215361.1 117720800.2 117844843.2 63470673.6 62683191.6 102897972.5 91280842.6 174876532.3 169498488.1 195479195.4 191384958.9 182213798.6 159071753 181813428 136126536.1 171886636.1 165546191.3 174906496.8 169956909 180008258.6 182006749.5 187649474.7 171645568.5 150221794.2 171791794.4 180805400 180447479.6 90006420 100699162.3 194070732.3 182419413.9 181114534.3 179423062.8 184285208.4 185730079.3 183102322.2 190710124.6 192284134.2 184821722.8 186172410.9 177104201.5 167351084.2 167842353.2 165248883.5 173485363.7 149352538.9 187812328.6 196510830.9 177909869.7 179383391.9 112653091.6 117116405.2 60929133.7 94415180.3 120366754.7 120357509.2 181452761.5 190057242 182322539.2 178986411.1 171247124.6 185178534 157036884.9 169913994.4 167741471.6 178422811.4 167958037.8 174605504.4 199599041.9 191131934.1 191891421.1 175599877.9 177364401.9 180558292.3 183616662.6 179809130.3 133130437.5 187014875 185978099.2 116525714.3 181182286.4 187811705.9 182127249.3 179461486 183830229.8 168281154.2 171183365 188262892.4 166217773.8 181124525 65692447.4 190628992.8 176024518.9 179839108 186979076.8 174360866.7 187452984.1 176098180.5 160600726.9 108716946.6 112152645 82310458.5 78504970.3 110503190.5 139918906.3 166353391 206175864.1 80399633.3 182901948 185964662.8 181682438.2 167498615.2 188148754.2 177594463 177853338.9 184386785.4 184380897.9 166872857.4 89959652.1 186845687.9 195047523.4 185673603.5 195424107.3 183719805.3 184884262.9 187296775.4 121950404.2 130485504.6 179658676.1 180721947.6 172111222.4 175969305.7 178920461.7 172185308.6 177355869.2 185070315.1 181733281.7 170835440.2 177528236.5 174676489.8 166724217.1 180568811.8 193956461.4 190538807.3 193057575.2 172475281.2 182352774.4 175929101.6 178432350.6 94922593.6 60900837.3 84362894.8 71833747.7 112619200.7 113728577 190981809 171036456.4 180875914.5 161403140 159435549.6 177052051 181580612.4 187397539.6 185660067.7 180361366.3 176077105.2 168654473.5 182450024 182652759.9 172848003.5 174420418.1 192055860.4 181849253.5 178782388.5 172462166.2 108280576.9 106740877.5 172824630.3 177343266 169453524.2 177053547.6 192380702.7 175804487.1 185079560.3 146496830.1 190789370.4 191799993.5 33873358.8 197801765.8 179783953.6 181729143.8 189748934.1 198364898.2 187806491.4 184362320.3 185806679.3 123567630.7 125448744.6 90415262.4 194149805 306.9191_27.7 C19071 Disul M+Na-2H Unique NA 306.9191 27.7 4 306.938_30.8 7394854 4393503.7 6320943.8 5882914.1 9450220.2 5410226.5 10560458.3 9267546 9039215.7 8461559.3 9190784.4 9379676 9970712.3 10466309.9 11736059.7 10954118.3 9560060.7 9036425.5 9632626.6 9878134.7 10233810 9552930.9 11504212.4 9674906.8 9403025 0 0 9187239.7 5610414.2 9550349.4 10258816.3 11150183.8 10218125.3 10249321.3 7094771.2 9853767.5 10293483 10050172.1 9758883.8 10642145.6 10510894.8 10355680.5 10324989.1 9734099.6 9222695.3 8630157.9 7884479 9398794.6 5971817.3 7206672.1 2159554.5 0 0 1751637.7 9789411.3 10554268.9 9547800 10261971.6 8470149.3 8137785.5 6048603.3 10817017.3 9153834.4 9645821.1 5207477.9 7001427.4 6535799.5 9943623.7 6673726.1 9420853.6 9599579.7 10186175.8 10355583.3 9203018.2 0 0 9694476.6 6502103.4 9585640.1 9767030.6 8945211.1 8124996.4 5896721.5 10927491.7 10469965.5 8992232.3 10974087.3 10231933.9 9002860 10285180.2 10056817.8 10761159.8 9062902.7 10841424.1 10294335 9508318.7 7769391.7 0 0 0 0 2767199.2 0 8998832.1 6744605.8 7961875 6002228.2 9962828 7940197.1 8585089.8 7994120.7 10068909.4 8754705.7 10380077.4 7900297.5 6565383.3 9479085.2 10225597.9 9424258 11261840.1 9469733.1 8948988.8 9977157.8 0 9624274 9462318.3 6210590.7 9531754.1 11566107.2 7627272 10414766 9576030.5 9240366.5 9139059.2 10505561.2 10487725 8924142.5 0 10390743.4 10007275.2 11389007.2 9955921.6 10273324 10128733.6 9665921.1 9137916 0 2735719.8 0 3794544.2 4699752.9 8061270.4 9657654.9 8794681.6 7680165.2 11710340.8 8762244.5 9921661.3 10153401.5 7402102.4 10963274.7 9785533.3 10891638.1 10957346 10259710.9 7833861.4 10858828.3 9415819 11456441.4 10220306.1 9546750.7 9379736 9650980.9 8872092.3 7476891.2 10549051.6 10501768.9 7799026 8691539.6 9639455.6 10571998 11233003.7 9715743.2 9622068 8469195.7 9218819.3 7348689.6 10803321.6 9185240.7 9643462.3 9910653.2 9417103.7 8784646.6 6117333 9822329.8 10600447.7 7214564.3 6742762.8 2317429.6 0 0 0 8973208.5 10331111.6 9023331.5 10257635.4 10356824.3 10585160.2 8243687.9 7169324.7 9721939.5 8914121.1 7408906.9 9096665.6 8277047 7372942.8 9176004.3 11137400.4 8097234.8 9681384.2 10012629.2 8497386.6 2077603.2 4121397.8 9105860.2 4069061.6 9402440 9019240.3 10754438.2 12258795.2 10417164.8 11143143.6 9507929.5 9499326.2 0 8695775.2 10022775.5 9638116 9824643.1 7308211.3 9779815.1 9201802 10643481.6 9820266.6 9299839.4 0 9972426.6 306.938_30.8 - - - - - 306.938 30.8 4 306.9563_36.6 1805210.5 0 0 0 1716870.7 1214263.6 2182921.2 1269889.7 0 1239888.6 2209037 0 1266048.5 3747955.8 3041313.6 0 746035.5 1539843.7 0 1375466.2 0 1841846.9 1450941.2 2297071.2 4345782.8 0 0 0 2203718.2 1950710.3 1533574.4 1418186 0 373565.5 4938205.4 937211.8 1763687.8 3119540.8 2228314.5 1882363.7 0 0 0 809154.5 1113833.7 1668457.7 3588607.4 3021064.8 0 0 0 0 0 0 2102702.2 2745440.5 0 0 1376901.8 2797250.5 1667637.8 1640664.9 1090893.4 2331934.1 1981302.6 0 0 0 1328646.7 3788593.3 1028261.4 5032276.4 1100898.1 1729417.8 0 0 3966652.3 1213371.8 0 1013920.1 0 1757951.6 1694412 896525.3 0 0 0 1399109.8 3842234.3 1928778.3 2718246.5 0 1581309.2 440480.7 1306191.3 0 0 0 0 0 0 0 0 5533077.8 1325222.2 1136147 2895070.5 3233845.1 562959 2162790.7 1190974.6 0 1499517.8 1229406.6 1072289.4 2955142.8 4249646.9 732931.1 2543120.3 1096188.5 0 1044842.5 2558603.8 0 2216849.1 0 1100041 0 0 1137157.7 1508199.8 0 1007853.7 0 1600118.9 0 2442075.4 2891818.8 1018380.3 956727.5 1539769.7 4181613 0 1844253.7 1788962.8 2657091.7 0 0 0 0 0 0 0 2142661.3 515560.7 0 0 0 0 1375436.3 784500.3 1042654.6 0 622921.1 3143311 3459636.2 713976.3 1930262.4 2570901.4 0 1363989.8 1263767.2 0 0 0 1273486.4 0 4054607.9 1665857.1 1396609.8 4636471.8 2284286 2965058.5 1770473.4 0 0 0 3098361 1863878.4 0 3666083.9 0 0 0 0 1019934.4 0 0 0 0 0 0 0 0 2909643.1 0 3297949.3 1720751 668212.2 641087.3 4946008.4 5023833.9 2246347.7 0 2965217.4 1037930.6 801667.3 3306852.2 1890054 2721218.2 0 3551420.2 0 0 0 1131171.7 489348.9 3219741 1460813.8 0 2427116 0 2609126.1 2945976.7 0 580347.5 2092320.3 1228202.1 0 1238463.7 3057999.3 0 0 0 0 0 926775.7 306.9563_36.6 C18707 Chloralose M-H Unique NA 306.9563 36.6 3 307.0022_25.5 3049776 2836337.9 0 1779275.2 1505619.2 1510508.3 3885665.1 1892726.6 3843959.6 14750142.8 2983855 1997638.8 1863313.8 3849984.6 4051166.1 3896815.3 2706818.6 1990223.6 8144414.1 1675443.1 7330897.1 2984249.9 4526240.6 1929589.4 4548141.2 3466430.7 2312321.3 6748237.7 2981050.4 3591522.4 4541393.6 2134655.2 2140423.3 6226899.2 931704.6 1857253.6 1501864 7847461.7 6273224.2 1701587.1 0 2044631.7 2574392.1 1581228.9 15396486.5 5633924.9 3449612.4 2697641.4 1510168.1 1675195.4 0 0 0 1489805.1 2750768.2 4094857.2 2507456.4 2043017.2 2289824.5 4768332.2 2163422.9 3038446.2 7701128.1 2169774.7 3790968.7 3778518.9 15896627.5 1418676.9 2892502.4 5583325.3 2722903 2011851.6 3396697.9 3146613.2 1510130.7 1182505.5 1914235.9 4773286.1 1155922.7 3262011 1836558 3304559 1980979.9 3139123 3586765.2 6699484 5247858.3 3382258.4 7579783.7 1820611.3 13597101.3 1393042.8 3482898.4 2666882.4 1755906.9 5409860.3 6554875.5 1439846.3 1460961 1530949.5 2381783.8 776074.7 0 3472935.2 7982522.5 1929414.6 4582697.7 8281480.8 2294320.6 2990257 2052202.3 2852055 1845992.3 6195104.8 12547235.6 4999665.7 3077978.1 3051368.3 1959389.3 2886633.1 2081500.1 1118962.6 7894992 987605 5320501.6 2746356.3 939854.3 4998344.8 4242976.4 3641717 5233893.1 5699119.4 954748.5 1377691.3 0 2937652.1 3470521.2 157959.9 7300908.5 1260809.1 11320884.1 6509617.2 0 0 1109642.4 4074156.6 865562.7 1288656.6 0 1025747.2 0 0 1555738.8 7210617.6 0 7475510 155942.9 4903534.9 1799765.4 632001.7 3990780.4 1256771.8 2491085.2 1831642.1 3358851.3 2429187.9 2331216.6 0 14466150.9 1365529 5365360.8 4380525.6 1050599 0 3098752.1 1298378.5 1919719.7 3026611.8 5468283.8 6209057 0 6406273.5 3320817 3841378.5 1731258.5 3212014 3828617.3 7231809.2 6321048.5 2327847.2 10477579.1 1563788.5 2364870.9 1820159.4 7133569.3 3193486.6 1700258.4 0 856164.9 986434.2 5697229.7 0 3027972.2 8638133.9 3306234.1 5173240.3 940405.6 4125611.9 3421497.7 0 0 11353332.5 1411830.7 6185299.2 3105202.7 6112335.3 6325569 3035569 4838503.7 4044356.7 4336220.6 1689123.8 152722.6 0 5549867.6 2472214.9 5671269.4 0 1991701.9 2062316 6882158.8 0 6162226 0 0 1126786 0 2184121.4 0 7802460.2 0 0 3151577.2 150838.2 0 494523.6 1991733.1 307.0022_25.5 - - - - - 307.0022 25.5 4 307.01_28.2 6611605.4 1719609 0 6425111.6 2966621 1587763.9 0 3126721.7 0 0 2077064.9 0 2746111.2 2146236.9 0 0 0 0 0 5884182.4 0 0 2131871.2 720648.1 0 0 1673342.7 0 5497798.3 0 0 0 0 0 0 3514844.7 0 0 0 3116321 5556851 3889564.6 0 3326956.8 2421710.1 4249284 2110195.1 6796293 0 2608191 3291028.7 1902647.7 0 1341062.2 0 0 1508624 2097742.5 3775835.3 0 4278016.6 0 3463357.8 3902528.6 3083890.3 499144.9 1893844 3389529.3 1796188.6 0 4035450.5 3292148.5 3313351.7 823429.3 1101938.6 4291855.2 2361318.5 0 3077796 4599792.8 6402195.7 13982250 2626950.4 3169904 0 1239594.7 0 3663459.8 4247366.1 6032323 3100916.9 2760252.2 3034805.6 6391977 2890663.4 4581212.5 0 1801128.3 0 1533982.4 643255.3 2486395.4 0 0 0 4729242.9 1908307.3 3154121.9 1785568.6 3523388.7 2543922 2574183 4166874.8 3131702.2 0 2859445.8 0 3847340.5 0 3332168.8 6291619.6 1377076.6 2232681.4 1393835.2 0 5904392 1860353.2 7834438.9 0 1828753.2 3213178.5 8075080.2 1201391.7 2610406.4 2404939.7 5731967.3 0 2377619.6 0 2780094.3 4606597.2 3576968.8 1363091.7 1308618.6 2640095.3 11558878.7 0 0 2222951.6 280447.1 2524118.1 0 0 7786426.9 0 0 2108836.3 3351214.4 3858936.9 1292104.7 5420188.7 0 2868256 3647604.6 0 0 2310030.3 2013939 0 686184.7 6165338.2 2513724.6 3874346 0 580902.5 0 2252177.8 2614286.8 0 5555080.7 4210866.8 0 0 7378321.1 2209656.8 2671229.8 0 0 0 0 10495580.6 3241576.1 4144967 2049480.8 0 1975922.4 3478200.2 0 755399.3 736714.8 1046496.8 4084508.3 0 4567052.5 8448430.2 0 0 0 0 3848070.1 3261882.9 6514718.4 0 4358891.8 0 9289523.4 0 7898926.3 1874256.8 1743298.3 0 0 1433438.9 0 0 0 0 0 3295185.9 2144554.6 4794831 0 1900353.2 0 0 2701589.3 1352347.4 0 0 2838831.3 997399.6 1606595.1 0 2742072.9 2538526.2 1680407.5 4063330.2 307.01_28.2 - - - - - 307.01 28.2 4 307.0277_37.6 0 0 0 0 0 0 2992091.9 0 7831394.3 0 3711763.4 2180398.3 0 2171804.4 0 0 2637133 0 0 0 0 4791519.9 2737633 0 0 0 0 0 4221232.6 0 4386000.6 0 0 0 4789620.5 0 0 2078488.1 0 0 3312958.6 2427950.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1708757.5 3336848.2 2777306.5 0 8544391.2 1392722.3 0 1557566.4 0 938444.3 0 0 0 0 0 0 0 5495242.2 2113221.1 0 0 0 8130634 1382176.3 0 0 0 1102100.2 2637493.3 2753274.9 1613874 5647765.3 926737.5 10519244.7 0 0 0 0 2457795.6 2033798.6 1778550.9 11239696.7 0 0 0 0 0 0 16630213.3 0 0 0 0 0 1145330 854639 1706948 1008734.9 0 0 786503.6 23919166.4 0 0 0 0 0 0 0 5259931.4 0 0 0 0 1542004.2 1563536.6 0 3770325.7 1313603.7 1499426.6 0 0 0 0 0 1678434.5 1087203 0 2195902.8 1235398.8 669940.7 0 0 0 0 0 0 0 966541.8 27014255.1 0 1133963.8 745096.2 732183.7 1219109.4 0 0 0 2877842.8 1158455.1 6222979.2 13973247.8 1910474.6 574149.2 934627.7 2296255.2 3382110.1 0 0 0 0 0 564803.5 7977349.5 0 781178.2 4490767.7 1628241.6 0 0 663205.4 0 5194534.1 858718.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709296.6 0 0 0 0 0 0 799472.9 858207.5 18603889.2 0 2181207.2 0 0 0 974420.1 0 0 0 0 0 0 0 0 2032404 0 0 0 0 1557170.1 0 0 0 16326811 0 0 0 0 0 0 0 0 0 0 307.0277_37.6 C14250 pp-Methoxychlor olefin;11-Dichloro-22-bis(p-methoxyphenyl)ethylene;11-Bis(p-methoxyphenyl)-22-dichloroethylene M-H Unique NA 307.0277 37.6 3 307.0471_40.8 0 0 0 0 0 3481046 2835601.5 0 0 0 0 1714650.2 4699002.3 0 1270418.8 1242185.7 0 0 0 0 0 1629202.5 2214504.3 173249.9 0 0 0 0 643751.9 0 0 0 0 0 0 0 2150146.4 0 0 5300890.6 0 1866848.1 3695458 0 0 3494991.1 0 0 0 0 0 0 0 0 0 4839254.3 7402828.8 6739000.9 866064.5 0 556276.2 0 4835174.9 0 827519.8 0 3181061.3 315115.2 856358.7 304107.4 0 0 0 4419326.6 0 0 320834.9 0 0 340224.3 0 1255583.2 0 0 0 2610256.1 0 1566078.7 0 0 2670710.1 0 2352324.2 5015253.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2853412.7 0 0 0 3662971.9 0 0 0 0 0 918431.9 0 0 0 0 0 0 0 3960409 0 0 0 0 0 3520993.2 2181647.3 3954037.5 0 3474130.5 0 0 0 0 0 0 0 1870111.5 0 5986940.3 0 0 0 0 0 0 6826391.3 954766.8 0 0 0 1985314.4 0 527463.2 0 0 0 0 523953.9 0 0 0 793234.2 0 0 0 0 0 0 0 0 888743.6 2288831.4 0 805898.5 0 0 0 4230229.7 0 0 0 2351879.3 0 0 0 4941710.3 2405577 0 0 0 0 0 0 795214 0 0 0 2006037.2 1769079.6 0 4393764.8 0 0 0 0 0 0 2511613.7 5454797.8 0 3708420.5 553852.4 1041983.9 0 0 0 0 0 0 0 1085963.1 0 3559782.6 0 807092.1 0 0 0 3689769.2 0 0 0 0 0 0 0 0 0 0 0 307.0471_40.8 C11276 Nimustine hydrochloride;ACNU M-H Unique NA 307.0471 40.8 3 307.0797_47.5 1296543.3 0 373095.2 1610374.8 0 1001508.9 0 0 0 961640.3 2081198.6 0 962434.8 2889411.7 1286979.8 96942 2120970.7 0 0 0 0 2465978.2 0 0 0 0 0 0 2355253.7 2263149.3 2166796.3 0 0 0 2503814.3 0 0 0 0 1082671.7 0 0 1208131.9 0 508567.8 924419.4 1041872.4 0 362972.3 994128.3 0 0 0 1279263.6 1383490.2 2909309.5 28329.5 226460.8 1663126.7 0 0 0 3159234.8 1306874.9 0 0 2363536.4 0 2057153.9 1654306.7 0 0 728870.3 1767517.1 188981.7 362222.6 0 174951.3 0 2503387.4 0 2556182.9 3297180.7 0 0 1887391.7 0 2285507.4 0 799233.3 0 0 0 1317393.7 381445.5 0 0 419727 1697714.4 2136710.3 4255274.3 844352 1267128.8 1130052.8 4043858.7 1142567.7 0 0 0 519022.3 1703446.4 771229 1983072.2 0 0 889103.4 1231492.1 0 0 0 0 653800.8 0 1015550.2 2122748.9 1176356 0 0 0 0 0 0 763319.9 377395.6 0 0 0 0 0 0 380300.5 1123016.1 0 606437.3 449463.3 1991547.5 1584259.9 1957276.9 2670341.9 0 810803.6 595131.4 2683046.8 2023009.6 0 0 0 0 0 0 0 0 0 0 3127335.9 0 0 0 163920 0 0 2329228.2 0 0 799238.3 682219.2 0 369738.7 1671223.4 0 264108.1 0 0 0 0 1032128 1032218.2 2302027.8 1510358.2 0 0 0 2763069.9 503307.6 0 0 941695.6 0 1639191.2 799360.4 246331.7 1090012.2 1651478.8 0 1907994.3 1751479.4 0 0 178770.9 414410.6 0 0 3410767.9 0 812919.2 2023891.8 0 0 3537692.9 1782105 0 0 362288.7 2021468.5 0 0 520973.1 0 0 2054638.8 957328 1681973.7 3275846.6 0 0 1489971.9 2106377.6 0 0 0 313298.6 0 570472.8 574129.4 627429.2 0 914279.1 307.0797_47.5 C09766;C17934 Allamandin;Clobenpropit M-H;M-H Multiple NA;NA 307.0797 47.5 2;2 307.1163_32.3 0 236494.6 3375174.1 4251809.6 0 945271.5 535810.5 0 0 0 707279.3 223047.3 0 0 0 0 0 0 1118570.9 0 0 409194.3 499282.8 897806.3 0 5161438.7 5928361.1 1141907 2850193.5 528528.9 381373.8 0 413641.1 0 530161.9 0 375302.4 471317 608684.9 313249.3 737688.2 444822.7 527001.8 0 1378305.1 1173916.3 0 0 5482922 4966777.6 0 0 5888419.8 4914760.7 164659.1 614084 254585.5 183132.4 449084.2 507486 608854 1165999.7 920535.7 393275.7 1182139.2 0 614999.6 539076.5 447249 430123.2 648704.5 0 274953.3 449691.8 4462098.1 5364905.2 0 2860933.1 662478.5 1068964.8 2664619.4 1960897.2 1226783.2 0 0 1404532.3 387320.8 1039790.6 512995.4 994833.6 999420.7 1353651.2 1247842.3 659019 0 1384311.6 0 5439064.8 6197908.4 226224.1 0 3986289.6 139584 1215006.1 0 673385.8 0 511797 0 1242679.9 1874537.2 1000225.2 1211435.5 0 1884223.9 528847.2 1373956.8 3829638.6 686921.3 0 1089072.9 1065653.4 0 3535070.1 619742.7 683372.6 759580.8 331623.1 0 0 247015.9 1049504.8 659287.5 0 0 1515031.7 426570.3 0 0 0 1851843.1 61460.7 1204856.5 344730.3 1182309.8 2328709.5 6915560.7 7859683.1 0 0 0 4919256.4 805343.1 959453.5 0 364012.1 384017.1 504408 465529.7 0 475383.4 579218.3 624014.3 0 659577.4 0 0 0 1763866.4 0 980956.2 493577.3 761889.7 4754319 4370395.3 979058.5 1850964.5 928169.7 856276.9 0 921692.9 1113834.6 0 0 557742.4 545389 1663795.8 461382.1 1583752 484373 938220.8 0 1040454.6 0 0 1256010.6 7027306.4 7429037.4 0 0 4892559 3974983.2 0 0 801505.1 324355.2 1101384.5 0 1256842.7 842729.1 0 283984.1 278403.2 389773.6 648368.8 808956.2 0 207785.8 336187.8 1038520.1 0 0 5125154.8 3436460.3 167509.9 539281.1 4073636.2 3664144.7 1283757 1647339.1 1191266.9 1103463.5 426555.5 0 0 822980.8 950559.8 0 770752.5 1069113.2 1459932.3 399996.2 1249883.7 5480544.1 6252106.3 0 1044136.9 307.1163_32.3 C08483;C09953 14-Dihydroxycornestin;Cornexistin;Monocerin M-H;M-H Multiple NA;NA 307.1163 32.3 3;3 307.1539_80.7 0 186486.1 237319.2 3667696.9 0 1103905.8 724368.4 0 954500.2 828933.9 610490 1380936.2 714322.9 183841.8 825917.4 805323.5 0 0 1298485.7 0 0 1075013.5 516868.5 0 0 612157.4 0 1783820.1 962831.6 0 727362.3 439482.9 796609.4 0 217483.1 0 677670 773555.2 0 848768.1 137492.2 1488534.2 0 1002135.2 829826.3 1179286.5 718420.7 582362.4 179659.2 207178.5 0 0 0 196562.3 627951.4 985564.4 604182 623650.9 0 1273304.8 1030868.4 0 353445.6 507822.4 883766.9 617958 0 312659.9 123456.2 0 721598.4 0 1326615.8 745009 0 2465101.6 0 1212232.7 0 0 0 210044.3 0 0 0 0 210576.2 348272.9 1600120.1 0 1513426.4 467592.3 2467815.9 435576.6 0 0 0 0 0 0 0 0 0 965653.7 1027177.2 0 1819457 1076971.1 0 1683703.9 946467 0 0 0 610103.2 407253.4 992095.6 307186.5 0 0 713197.3 1038240.4 0 75633.5 1345751.6 1827721.5 1059513.5 291451.3 0 529246.5 0 0 570143.4 0 0 0 0 813168.5 829120.8 709424.9 1068916.2 0 701295.3 374488.4 694712.9 1572924.7 44756.7 29138.5 0 0 0 0 1177037.3 127775.2 456812 309694 0 0 0 989603.5 0 191989 0 0 753966.3 280909.5 0 0 460805 0 0 0 0 0 0 494716.8 2188564.1 1818813.5 1594643.6 926954.5 636137.5 0 0 0 0 0 1105859.9 378707.4 1691865.9 684767.9 1187918.5 0 891649.4 0 0 1170341.3 0 126191.7 0 0 0 0 148352.4 0 0 0 1237666.5 0 0 301204.4 0 0 630172.4 0 393698.5 0 1140762.4 1790388.2 0 496455.6 1390392.4 0 0 0 0 0 0 490770.5 321022.3 828886.2 2090591.5 1897738.9 0 924585.3 0 512379.7 0 0 0 0 761577.3 0 1221310.7 269533.1 118337.7 0 100729.6 307.1539_80.7 C09483;C09638;C16488 Inulicin;Cinnamodial;Fructoselysine M-H;M-H;M-H Multiple NA;NA;NA 307.1539 80.7 3;3;3 307.1656_268.7 0 529112.1 899937.4 812968.1 921677.1 708378.8 551017.5 793758.8 849890.4 3361457.9 1647947.7 1352299.7 884857.3 325490.3 925016.2 1146534.5 1342489 1020568 998878.7 1737144.5 2914359.2 782761.6 364986.4 2347049.2 1236665.5 767582 616352.8 1076216.6 788821.2 1446838.1 1241901.1 799628.3 988103.1 1983344 0 962139.6 1508568.5 1068628.1 441378.4 2180936.2 33512.3 886158.8 2133082.7 986182 1311690.1 328037 1430326.3 545659.9 602760.7 394023.9 458319.9 735763.7 0 475555.7 0 0 1415803.5 1182231.3 0 0 0 602686.3 626082.4 515776.3 0 2346130.9 849717.4 805859 1398007.3 2012242.3 1018106.8 1776340.9 0 876932.1 0 0 0 595161.6 959095.3 1265380.6 0 1013135.2 0 994128.2 0 116952.6 851102.6 0 0 2117222.2 0 554889.7 582471.5 0 2954741.7 855748.5 1395774.3 0 646804.9 351002.5 156129.5 527324.5 0 0 0 1290685.3 1174678.5 929041.4 2089452.1 1350286.1 1207083.7 0 1375518.6 0 3173003.8 0 1256215.5 800009.4 607425.2 1116115 0 856580.4 770608.4 0 1205035.6 1428679.5 0 0 1852026 1324739 365062.4 1205058 1200607.8 1405572.3 0 651978.3 1380703.4 0 0 2766091.6 669039.4 502011 72873 162296.2 678945.2 1099650.1 768157.7 802448.1 426908.8 355393.8 0 0 542884.8 0 2217348.8 1205227.3 0 1648461 0 1348521.7 369160.5 919894.6 1821754.2 2197935.7 827843.1 1527750.5 916581.8 1168083.6 386698 0 1287062.8 0 0 0 611486.6 706757.2 939340.9 722267.4 1676203.4 989100.7 424041.1 157230.7 0 0 1466106.5 0 1744502.8 377741.3 563294.4 926657.6 0 0 1054854.4 2411319.9 2564917 619864.2 618030.8 0 325234.8 390947.1 589110.9 666568.1 1666468.3 1008813 0 0 1820509.4 933245.7 896069.2 0 0 649223 822987.9 0 2306623.3 0 1758387.7 0 686073.7 0 3563694.7 958655 0 0 0 1134092.9 1052545.1 872873.3 848230.2 0 1228376.1 0 0 0 0 917589.7 0 1264416.2 0 930126 197643.2 897219.6 898261.6 532081.4 579859.5 0 0 307.1656_268.7 C00732 Ubenimex M-H Unique NA 307.1656 268.7 3 307.1944_180.7 2018562.3 4185016.7 2854903.2 2794055.4 1519365.6 1784262.1 1931078.9 688040.9 341358.2 1590694.4 861650.9 870225.2 496796.7 3139902.3 2254518.2 542136.8 0 2960723.7 755832.8 48291.6 860134.6 1032726.1 583921.8 487651.9 3545708 1692572 1348795 768033.3 2219647.1 1069467.3 1956218.5 93845 534692.4 661207.1 758885 1370057.2 494154.7 738319.8 430746.1 755317 2640838.6 610459.3 1925272.8 1110599.5 2092795.9 4737455.8 779507.4 1247927.3 1453899.8 1723030.5 1098766.8 994415.2 1461912.2 1448241.5 1185959 1415763 0 1550011 0 799231.8 1505646.6 1117680.5 1654577.6 3026219.6 1119700.2 658625.9 1068450.7 756797.6 1396774.4 7016040.3 1155990.9 1159536.7 719738.9 2033635.3 1627400.1 2075271.9 5129294.2 1721132.2 744033.2 1842624.1 816312.4 1668857.6 1573543.6 984383.1 825745.8 560828.1 955575.1 0 1242496.9 906689.3 728531.6 749474.7 751423.8 1759871.1 840659 0 2839953.2 1445951.7 1442819.4 921562.8 891528.9 1674209.8 1555798.1 737908.3 2343520.4 625581.7 3580451.4 711047 0 637740.8 518909.1 0 0 853854.9 556254.1 718189 6042054.2 620187.9 2566517.2 643162 779281 730870.2 1494169.2 2024747.9 1103956.5 3414013.8 437087.7 2719543.2 959305.4 0 3361455.8 741769.6 1834292.4 1515491.2 3244805.8 2204319.2 1675233.5 915713.3 933286.2 703155.3 0 844714.7 1212143.1 812435.4 950990.4 871742.5 1890237 1895632.7 1373135.3 755011.1 1640863.9 2091705.7 2119543.1 905528.2 829353.5 2472137.6 1623723.2 804761.7 715200.2 0 915670.8 577804.9 772782.6 2000133.5 822041.2 1522811.7 0 639151.5 937563.2 2100978 1173243.4 580590.1 615145 1910274.9 2155173.1 1574388.9 2668413.4 1330412.2 791749.7 984534.5 1003844.2 1228678.8 0 0 723794.6 869769.7 831802 1050283.4 730441.2 1319572.8 658270.3 2497567.2 0 1614652.7 881232.6 1112464.4 5936284.5 5916501.4 1453419.8 3465657.2 1576297.1 1557272.7 890115.7 2085076.3 0 0 5464407.2 1480973.3 660638.3 789576.9 1748377.7 669838.1 922589.6 1681144.3 1374626.2 1052641.7 929071.2 1407932.7 2480720.8 677802.8 771470.7 1727595.4 1585968.3 1567997.7 0 0 2064766.5 898813.9 0 0 0 0 0 0 377033.2 533380.5 942328.7 882796 1240951.6 2075434.1 0 107293.2 560335.8 2178621.7 2409876.5 1215865.4 0 307.1944_180.7 C10373;C15818 5-O-Methylembelin;Soraphen O M-H;M-H Multiple InChIKey=KHBJLRRAMCJZLZ-UHFFFAOYSA-N;NA 307.1944 180.7 2;2 307.255_249.8 1878220.9 5830477 5386562.6 6701805.6 3313827.6 3299535.7 1823914.1 3896821.1 2414008.5 7542873 6369125.9 2434052 2352852.6 1637116.2 2672483 3069580.1 3753259.1 4105958.2 5619682.1 7260697 7400213.5 1824776.1 1300489.5 4940728.5 6114847.6 7505690.5 7195133.2 3185052.5 1752124.7 6301417.2 4949619.7 4551788.6 4580978.6 4726019.6 2429840.8 2797092 6607988.9 3379379.4 1767566.4 4791030.1 189246.1 3219372.7 6885300 4401075 4153669.8 1831601.5 6127342 2672368.5 6317710.3 6095403.2 6819389.7 6704546 7500296.2 7738208 3204223.7 2197999.6 5585019.2 4558999.2 0 2182783.3 3355971 4512170.3 2454205 2934587.4 3270538 5710276.7 2044669 2491196.1 5385480 5407416.1 4391724.7 4687100.7 1800995 3662618.1 7717950.4 7526887.5 870911.3 1953992.3 5817170.3 4510129.2 3369597.1 2760189.6 5441585.3 3282653.4 1910257.2 1801700.8 3153937.2 0 2312200.9 4857340.7 2953871.6 2810093.1 2879435.1 1993098.7 3702686.7 4779767.3 8043959.5 6446624.9 7460645.2 7298844.3 5407083.8 6046125.4 5922005.5 0 7510735 3062195.4 5673088.5 2871201.7 8901109.4 4655599.9 2549370.5 0 4055467.2 3033784.9 8689525.8 1588567.4 7015599.1 4179553.1 3604100.5 3111972.7 0 6684468.5 4196001.3 6308774.9 3798267.2 5672476.1 3586103.9 2586686.8 3219015.8 2545393.5 1360205.5 5585547.4 6762893.2 3191853.9 2358327.8 1607622.2 3642634.1 0 0 4783907.5 2236310.2 3570515.9 711511.4 1208191.9 4081041.5 4459647.7 6725143.3 6840804.4 5326704.9 6252859.7 4772770.2 6701912.8 2498419.1 2953024 0 2157146.6 0 3808963.5 0 3337680.8 2033991.6 2354897.2 3589759.7 5589375.4 4331826.2 5958889.5 3644679.6 6184453.4 3016680.9 1978555.5 3062899.6 0 1960919.4 8230009.2 7291143.9 0 5535403.9 2370561.9 5584391.1 2527639.5 2431831.7 0 0 0 5774558.8 2708089.7 3054250.5 2221451 2165259.9 5127078.9 0 2855321.4 4076328.2 4992494.1 4238293 2395972.8 8819414.3 8869281.7 5994405.7 5770920.6 6247879.8 7056716 5322892 3838049.9 0 4438990.5 3480425 1838544.1 2326852.5 2020306.1 0 1558527.2 4242501.7 3354591.6 3630968 1511909.6 8949761.1 0 1740169.6 4594940.9 7637851.2 2626257.5 6492069.3 6928586.1 3928891.2 5743334.4 2401632.4 3655402.7 3912405.9 2544607.3 5313410.6 3106975.4 0 4460447.8 0 2417759.1 640236.7 6747133.5 3794708.2 5106838.2 1908128.8 5000263.9 2602508.9 6574745.4 6955395.8 5634441.3 0 307.255_249.8 - - - - - 307.255 249.8 4 307.2642_268.1 131258383.5 90262209.7 131922887.7 128308497.1 143164531.5 116651235.6 91846997.2 121754777.8 134928505 333771544.5 239366677.1 113741165.3 120340237.3 72654222.8 147982766.7 181699328.2 154218345.5 171131118.9 171875561.3 272367546.5 424975244.7 133538761.2 75043594 179270546.4 199902314.2 132749765.5 123877855.4 127032829.5 143879799.2 221131343 197297754.3 137400545.9 219223275.2 308689195.2 83068269.1 160897166 223847747.6 186491853.3 84511771 215846706.5 25376349.2 152849586.5 268932755.2 221362378.2 235720331.1 83859507.9 219949312.3 109148565.5 117530200.2 111267276.9 101507369 101720886.2 156480545.4 153674966.3 145121597.4 138077148.1 302440060.5 212966552 179576288 113073998.5 119950995 192905876.2 122192640 105992084.7 108061485.8 315376144.9 53200307.9 161188220 255489796.6 322966454.9 188109734.3 240674977.6 95209444.9 184066558.1 155332559.8 142547603.2 51462566.7 116516669.2 208411372.9 259222696.7 136890995.8 169274513.2 178933548.6 179969701.2 105849443.9 28491364.4 152954828.2 104283658.9 96781174.7 224671539.6 76809442.2 129110252.2 104968810.7 128258949.4 237093207.6 192584842.6 332686838.3 132521762.9 129945014.7 91008194.7 94285969.8 124463670.7 119987792.4 99628667.6 334862473.4 211048000.4 213862510.5 132970751.3 290330787.8 230312717.4 157810507.1 130026798.9 233407228.2 121628140.5 365124647.9 77698015.8 211804752.1 196477452.9 171058627.7 196444651.4 37079020.4 228071181.9 169281394.9 124220222.1 209963641.4 266588483.1 116368946.5 139518814.1 229475926.9 156834369.6 87347455.8 232273988.4 213841030.8 152702330.9 114018496 136375324.8 168410205.7 64106086.3 213104072.7 281647136 111207787.8 139128193.7 44656317.5 54037039.1 156189273.5 198594660.9 139258012.5 138945784.2 93439684.8 87694870.9 128420434.4 129875663 102151959.1 68293403.8 205310475.3 101555274.2 163544965.8 137934367.4 108498340.8 172349689.7 93044565.8 105094266.9 181266659.1 343237541.3 178403960.9 181160331.5 199514529.7 245764930.6 98269531.2 156422194.2 261807636 77324022.5 91753098.5 148337366.6 145856078.5 141057881 293714214.2 119521929.7 306059429.5 115832392 114865628.3 83686103.3 195916700.7 276872837.4 286373698.4 141533405.7 190426430.9 116991357.4 128163700.4 213490817.1 28787254.3 132303464.8 218081924 299461597 237827501.5 89158249.5 188969540.1 117318015.6 89698369.3 81588081 125810262.3 128795257.5 219713797.8 243687275.8 108764170 154385588.3 189849921.9 151317247.7 122516921.1 118932748.8 107635018.9 135829553.2 186832323.8 117298013.2 206076286 143420548.8 359650381.4 198571397.3 123742010.4 131744999.7 371994079 171643947.8 119904334 119890180.6 244728115.6 215315229.2 198287052.7 147254493.1 204946974.8 111204427.9 275101190 146885808.1 136466189.3 187156088.9 36895132.7 177908423.3 18669979.1 280610810.6 172450224.6 190243107.5 24680087.3 200238733.9 183443009.9 127499685.2 122091411.2 84418331.3 92795065.2 307.2642_268.1 C09183;C16525 Sclareol;(13R)-Labd-14-ene-8alpha13-diol;Icosadienoic acid;Eicosadienoic acid;1114-Icosadienoic acid;(11Z14Z)-Icosa-1114-dienoic acid;1114-Eicosadienoic acid;(11Z14Z)-Eicosa-1114-dienoic acid M-H;M-H Multiple InChIKey=XVULBTBTFGYVRC-UHFFFAOYNA-N;InChIKey=XSXIVVZCUAHUJO-HZJYTTRNSA-N 307.2642 268.1 2;2 307.3628_268.5 699611.5 511027.1 772012.8 808330.4 808662.9 639579.3 452192.8 659891.7 736276.2 1851733.8 1481519.2 664616.6 587070.1 311122.7 760951.5 1057134.6 852423.1 906807.9 897305.9 1608396.2 2601671.1 702510.4 335852.9 1007158 1077759.3 722110.1 620040.6 630153.1 719512.4 1176337.5 920252.8 661355.1 1214604.1 1774466 583338.2 820572.9 1207865.1 969632.6 364619 1177454.9 214061 771360.3 1550162.2 1259138.5 1276303.6 372500.2 1259452.3 504394 581203.1 509490.9 463543.1 581626.1 953439.5 910979.1 772184.6 826592.7 1639381.4 1161161.8 1052972.9 520759.7 618804.9 958713.1 694696.6 450210.1 515662.3 1897398.7 233118.2 918182.6 1458341.4 1891542.1 861284.1 1248276 486154.7 989745 813570.9 792505.6 215138.6 586157.1 1082701.4 1561413.8 728420.3 767210.2 836176.4 1167463.9 459363.9 264227.6 735620.8 484274.2 372945.9 1264159.2 401298.1 895441 473007 549354.1 1274900 978228.1 1911316.2 539950 623650.8 400874.7 332089 559921.8 536897.1 453180.9 1718074.3 1153051.3 1202932.1 544281.1 1796476.2 1223923 979794.1 535062.2 1416753.2 508355.6 2229675.4 631380 1130793 1004144.1 711673.5 952639.8 0 1146013.6 833645.1 501252.3 1000224.3 1377198.9 789245.9 739019.7 1285211.6 736351 326445.9 1029810.5 1045097.2 563737.4 509198.9 632146.4 765399.8 0 1063653.5 1767294.8 537516.1 659521.7 90548.5 153649.9 823214 1191169.9 718812.7 517210.1 421250.8 448619.7 732686.9 661524.4 629340.6 312500.3 1965994 525463.4 849779.6 708220.7 631413.7 929170.8 363797.7 661419.5 1142133.9 2009919.8 836649.2 1531100.5 1262940.4 1363229 492353.5 736690 1326738 435342.4 413391.4 687149.1 857574.7 805842.8 1184817.5 589152 1443393.4 606431.2 468658.8 470632.5 1152094.2 1509501.7 1610025.9 723747.6 842306.4 527834.4 585542.8 1172831.7 132424.7 726046.6 1202511.9 1656131.8 761260.7 337615.1 682280.6 789053.4 448950.5 403185.8 523929.8 399027.6 1288697.6 1178653.8 453364.4 811182.8 796984.5 777898.7 703431.2 636690.6 492631.8 567868.7 976243.4 330049.7 1202666.3 910874.3 1987368 1098057.4 826222.5 721259.9 2320789.6 737731.9 679838.4 574082 1418724.1 1185685.8 1147574.2 852016.6 1109843.2 568007.1 1373045.7 687136.8 730516.3 1021652.6 0 965293 43732.3 1587759.2 909378 1016991.2 140095.2 1008102.4 1046598.1 617704 701263.9 401584.2 380824 307.3628_268.5 - - - - - 307.3628 268.5 4 307.9226_25.1 5545526 1989110 4403832 4246567.9 7649090.6 7194717.7 5934000.2 5879312.1 6922395.9 5355984.6 6586892.1 8576682.8 6738575.7 7742444.5 7601066.3 7799848.5 7685815.7 6137446.2 6511158.4 9193557 8241476.1 7077957.9 6140507.9 7347526.9 8598146.7 4357994.2 4236972 5598955.4 8054011.4 7403950.2 6689929.6 7088507.4 9396642.8 7089710.6 5605998.4 8215685.8 7475444.7 8961267 6853093.8 6807948.6 8407739.3 7794231.1 7555690.9 7867201.4 5931323.7 6949553.9 7330697.6 7150601.5 5118055.1 4384940.3 2592602.7 2146220.3 3782162.9 3911033.1 6814610.2 8020216.5 8326111.5 8156425.4 7211317.1 6359931.1 8059054.7 5417703.1 6430051.6 6789760 7496229.9 6395728.4 7078228.7 7461601.4 6961702.3 6245274.2 6225177.2 6593903.1 6977838.4 6582620.4 3557708.8 4286851.4 7375899 7588418.8 7477672.4 7311686.1 8047953.9 7593414.5 7581252.9 7297145.5 8444318.6 7596248.4 8096469.9 7399238.2 9566977.3 6901538.9 6352520.5 7236278.4 5863844.4 8995466.5 7710244.2 7737701.5 7122281.4 4771159.1 4526392.3 2029328.1 3195768.6 4623733.2 4948491.2 7766672.8 8086874.5 7646420.6 7656429.5 6787257.1 7951788.2 6933279.3 6872109.4 7190297.9 7207277.4 7270689.8 6682441.6 8249077 7381621.1 7446994.4 7492219.5 7569425.8 7630935.8 7867329.2 7818373.1 5451977.9 7297551.2 7676505.9 4749772.8 7722157.8 7577376.5 7110197 7294517.7 7287991.5 6869901.6 7223367.8 7917995 6642847.8 7605850.3 2315535.8 8351037.8 7092891.1 7082623.8 7622840.2 7354139.4 7610884.2 7065017.5 7042645.5 3945858.6 4229316.8 2845373 2936923.6 4242641.1 5862246.5 6424725.6 9877665.8 3076692.6 8373147.1 7750442 6739848.1 7511575.2 7527855.5 8999765.5 7472054 7196541.2 7460228.5 6898014.8 4126567.3 7977383.1 7806478 7016141.7 7989115.6 7483269.4 7416231.3 8183400.1 4769628.2 5203616 6952260.3 9039599.9 6516751.5 7224956.5 7207558.9 6335825.2 7191913.4 7123159.9 7083558.3 7187895.3 7004413.3 7257802.3 6585854.8 7173983.3 7863034.9 7580408.3 7982989.4 6479771.6 7641431.7 7514279.7 7452543.2 3328619.5 2506987.9 3074598.5 2248720.9 4891243.3 4275584.9 7909732.6 6463344.4 7091423.8 7046476.6 6005227.4 7864353.1 7370676.1 7657000.6 7222430.7 7383748.8 7730258 7272321.4 7992748.2 7466651.1 7053771.6 7325106.1 7816744.4 7998267.3 7647050.9 7055071 4767873.3 4259382.2 7004753.7 7371086.1 6673097.1 7147061.6 7905409.9 7965960.6 7734965.9 5503579.7 7970087 8198823.8 939490.2 8207146.7 7927818.9 6633432 7634317.2 7868597.3 7487481.5 7540671.7 7953235.2 4890293.8 4879974.2 3100139.6 7620990.7 307.9226_25.1 - - - - - 307.9226 25.1 4 308.0382_18.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344663.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213770.5 0 0 0 0 0 0 88176.5 0 0 0 71556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112954.2 0 0 0 0 0 0 0 0 0 0 0 0 0 420607.8 0 86759.2 715316.1 0 108764.3 0 0 44318.7 0 584951.2 69364.5 53360.7 0 0 0 0 0 797192 0 52982 0 51348.1 0 0 0 0 0 0 0 0 0 0 31323.2 89156.6 0 0 32572.3 220928.8 0 0 0 0 0 0 0 0 0 0 0 351547.8 0 0 0 0 0 0 0 437490.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139503.7 0 0 105970.7 0 0 0 176946.5 0 381189.3 0 185869.3 165297.5 0 131937.9 0 0 0 0 0 0 83043.9 68434.3 2589090.2 0 75578.7 231459.9 89877.1 0 0 0 0 76877.6 0 90257.7 88238.4 127955.5 154321.5 0 72079.9 82187.2 0 0 89585.3 0 0 0 102370.7 112117 181312.8 98541 0 0 0 84097.6 0 87561 0 732683.4 0 0 90124.3 0 0 0 0 308.0382_18.9 C07843;C11293 Ketamine hydrochloride;Etaconazole;CGA 64251 M+Cl;M-H2O-H Multiple NA;NA 308.0382 18.9 4;4 308.083_47.5 0 0 0 0 0 115909.6 0 0 0 0 0 0 387061 488596.7 0 0 411911.2 0 0 0 0 402903.6 0 0 0 0 0 0 352608.2 0 146612.5 0 0 0 318410.4 0 0 0 0 0 0 0 69879.7 0 0 0 0 0 0 0 0 0 0 0 366332.7 534936.4 0 0 291278.2 0 0 0 515936.3 198420.4 0 0 265167.1 0 301421.4 130108.3 0 0 0 247586.1 0 0 0 0 0 385164 0 552337.9 632464.8 0 0 246193.5 0 320474.4 0 0 0 0 0 117540.9 0 0 0 0 0 0 0 0 0 184080.6 199559.2 937408.7 170919.6 0 0 0 260531.1 0 249375.6 0 0 167928.7 0 0 0 0 0 0 0 0 291834.7 208054.7 0 0 0 0 0 0 0 0 0 0 206931.8 0 0 0 0 142019.3 0 0 0 302371.1 0 0 0 0 0 0 501682.7 178736.4 0 0 0 0 0 0 0 0 0 0 240703.7 0 0 0 0 0 0 379464.2 0 0 0 0 0 0 130452.6 0 0 0 0 0 0 0 0 0 158001.6 0 0 0 854551.8 0 0 0 0 0 0 0 0 0 0 0 105323.7 651632.9 0 0 0 0 0 0 326393.4 0 0 177439.7 0 0 385694.5 89619.2 0 0 0 0 0 0 0 0 0 233785.8 0 584688 377200.3 0 0 67852.7 303343.5 0 0 0 0 0 0 0 0 0 581489.2 308.083_47.5 C09766;C17934 Allamandin;Clobenpropit M_[-0];M_[-0] Multiple NA;NA 308.083 47.5 2;2 308.0987_20.6 670007.2 954705.9 663960.5 661752.8 567834.2 954255.9 953207.3 939761.6 2360724.4 340294.1 3539447.6 2270181.2 1291648.5 961344.4 1663858.3 1187604 300188 386583.4 1508538.6 1771740.2 1467785 1018654.8 938165.9 1042825.7 809059.6 704317.6 700094.5 4068295.1 433954.7 3163558.8 1149049.6 833965.4 1929526.4 366295.1 316520.6 2006666.1 1603037.1 341475.4 676254.8 971595.6 866959.2 1191374.4 306512.5 933935.8 382833.9 400265 985052.1 318724.9 638731.5 598156.4 1437455.4 2230806.1 4684052 1887845.4 386282.7 497434.6 388556.2 664092.5 512526.4 1207557.9 635983.4 2668515.4 647364.1 370191.7 757427.8 828248.5 558908.1 1347168.7 633969 787263.5 1804945 2175391.1 1324978.9 573918.8 1616598.8 1637704.3 665399.9 1171880.2 778630.7 663182.6 1303368.2 1406053.6 2828611.9 520079.6 443459.2 627846.3 474588.6 564158.4 753092.2 489409.6 622555.8 1594591.3 1222133.4 827130.3 400492.6 843093.8 714642.2 1098192 1438689.7 2168558.9 2923268.7 1524597.3 1340700 914970.8 1601863.9 917714.9 1404615.7 1089721.4 801888.8 1379359.4 1176145.8 804921.9 1023408.1 757451.5 1380141.5 488874.1 1678920.3 1055875 2421869.3 262698.4 773297.5 959101 422119.2 1462854.2 439417.9 1069985 562735.9 440875.4 875680.7 891429.4 358263.5 1338098 582702.5 632199.5 174219.2 2033020.4 707306.6 776998.5 749068.1 433170.2 652928.7 494944.6 716573.3 359389.2 975263.5 2205690.6 2322407.7 2726740.6 3984945.1 2577998.2 1248605.2 316387.2 2234772.8 557498.1 1111187.7 261635 287951.2 497953.7 339712.5 652117.6 476824 903210.6 628004.8 386928.8 960052.3 1015992.5 505466.1 653010.7 1364667.3 950485.3 555404.2 575173 659593.5 2179797.6 550967 655361.9 1428978.7 1814659.5 847095.2 1278641.4 1121788.2 811117.6 998026.7 529847.9 1270007.9 617229.1 1255994.1 627996.4 1588095.5 794648.7 2054393.2 726704.3 582290 1722666.4 1178825.3 2444445.6 2170888.3 1345443.9 4055432.8 2947484.6 1646906.8 1365821.6 626973.5 299386.4 653493.3 874302.9 1417875.6 976258.7 834178.4 1156401.6 1194232 1036771.1 1085646 1013677.8 1177118.2 1553279.8 470442.1 2045704.9 321563.7 489017.9 3385018.5 983859.6 1822895.1 1693858.2 765329.3 1142988.7 1211950.2 1348404.2 1973390.7 2009162.4 1696021.3 1637392.1 0 426048.5 49954.2 269103.5 182867.1 764988 657058.6 290052.3 1977595.8 113415.3 702329.2 727048 735409 2806492.1 189925.3 308.0987_20.6 C00270;C03525;C19909;C19910 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac;O-Acetylneuraminic acid;O-Acetylated sialic acid;N-Acetyl-alpha-neuraminate;alpha-Neu5Ac;N-Acetyl-beta-neuraminate;beta-Neu5Ac M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=SQVRNKJHWKZAKO-YRMXFSIDSA-N;InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N 308.0987 20.6 3;3;3;3 308.118_18.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138863.5 0 0 0 0 0 0 0 344032.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 731857.2 240937.8 0 0 232017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83293.9 0 0 0 0 859027.8 0 63172.3 0 0 762845.5 75657.1 0 0 0 53922.6 0 0 0 0 0 0 0 483476.5 0 66118.7 0 295781.8 1008060.2 673060.6 75767.8 89427.1 0 0 191798 0 254389.1 316912.1 0 0 0 0 0 0 0 0 0 303762.7 218853.1 0 80714.2 141381.3 479371.9 65272.6 0 276763 64518.4 0 72469.2 125428.6 103213.2 524095.9 122226.4 68153.3 416717.1 459404.1 0 0 0 0 0 0 0 40740.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493118.4 0 0 0 0 0 0 27314 0 188238.1 0 391422.4 0 0 0 0 0 0 746722.9 0 113312.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90210.7 303037 335207.8 0 1095807.3 0 0 0 0 0 940180.1 0 0 76104 0 66213.7 0 0 0 0 336117.3 100895.3 221751.2 240739 68763.3 0 0 0 0 0 0 243176.1 0 69880.4 0 0 337126.5 0 0 0 78870.6 308.118_18.4 C18056 N-Desmethylzolmitriptan;183C91 M+Cl Unique NA 308.118 18.4 4 308.158_77.3 0 0 0 0 0 453032.7 0 0 0 0 0 301460.7 0 0 115111.3 134947 0 0 303926.8 103830.4 0 0 53356 0 0 0 0 284176.5 0 0 0 0 0 0 0 0 0 67337 17576.7 165409.8 0 333529.2 0 81234.6 0 259783.9 37546.2 0 0 0 0 0 0 0 0 120496.4 0 45820.1 0 153141.5 66767.8 0 47764.4 0 105199.5 275145.3 0 0 0 0 0 194999.9 200835 0 0 0 0 136640.6 0 0 0 0 0 0 86000.8 0 0 0 307440.4 0 297997.3 65389.3 561199.2 5478.1 0 0 48972.4 0 0 0 0 0 0 85480.2 0 247313.4 146089.6 107230.6 82558.9 149647.1 92273.4 0 0 0 80054.1 0 0 984318.7 139559.1 0 97824.7 83587 0 0 171538.1 0 62693.4 0 0 84337.9 0 137465.3 211724.9 0 0 121255.9 173696.5 0 79579 139740 125280.1 169244.1 101460.2 70944.2 215985.7 136908.6 0 0 0 0 0 0 0 0 22964.8 0 0 0 0 173345.8 0 156805 0 0 0 35034.1 197733.1 19019.8 0 0 0 0 0 0 0 0 0 324096.9 566345.1 157886.8 0 0 0 0 47599 0 113822.6 0 254934.9 9354 141666.8 0 262604.1 69321.1 119618.3 134565.5 0 0 0 0 0 0 0 0 0 0 95032.3 0 0 0 0 0 0 0 0 0 142547.6 217116.3 0 0 114774.2 104432 0 0 0 0 0 0 12686.7 75464.7 378959.5 362923.3 0 37437.2 0 0 0 0 0 0 0 0 178066 0 0 0 0 308.158_77.3 C10967 Fluperlapine M-H Unique NA 308.158 77.3 3 308.1981_181.6 111949.9 694783.5 346879.6 368943.2 234189.4 183512.4 321265.7 0 0 0 0 54024.9 0 393175.8 204961.8 0 0 375323.6 0 0 72122.1 0 1090.1 0 309958.5 159122.5 151458.8 0 320743 0 209352.4 0 0 0 29560.4 0 0 46827 0 0 377737.7 0 0 0 115454.8 649013.3 0 0 123587.6 0 0 197286.7 210587.3 198789.3 0 196101.4 138481.6 209654 0 0 183293.7 122796.8 0 383863.3 0 0 114453.2 55579.4 194525.5 1113105.7 141524.8 90539.5 0 0 0 310428.7 790002.8 0 0 267878.6 0 341254.2 0 143216.9 0 84801 137156.3 0 189269.5 0 0 0 0 318990.5 124819.4 0 423438.3 207655.4 207224.2 0 0 219759.9 0 0 0 0 451861.8 0 0 0 0 0 0 0 0 35865.9 1054235.6 0 340007.6 0 0 0 160019.1 266162.4 157644.9 469013.7 0 308434.4 0 0 518721.7 0 262270.7 188857.4 521989.1 279105.9 211206.4 138599 61346.8 43678.1 78569.2 126055.5 174721 85070.7 85615.8 178220 185531.8 228963.2 0 0 254466.5 275602.4 235910 112675.2 58622.3 324442.8 229345.3 43811.2 0 29971.5 0 0 0 270480.1 0 199770 0 0 0 0 175664.9 0 0 252311.9 243161.2 0 0 148805.2 0 0 0 117005.9 0 0 0 0 0 0 0 137678.6 0 329798.5 0 208532.1 0 118202.6 1022642.8 675267.6 0 0 0 0 0 161554.2 101635.1 0 606613.5 0 0 0 0 0 0 0 0 0 0 0 176449 0 0 133273.6 110699.6 0 0 0 431579.1 0 0 0 126737.5 170830.1 0 0 529375.3 0 0 0 0 163438.6 0 0 0 163172.4 0 0 0 308.1981_181.6 C10373;C15818 5-O-Methylembelin;Soraphen O M_[-0];M_[-0] Multiple InChIKey=KHBJLRRAMCJZLZ-UHFFFAOYSA-N;NA 308.1981 181.6 2;2 308.2676_268.1 27308506.7 18946808.8 27970924.3 26916774.9 30210758 24418303.2 19225123.7 25753208 28199975.8 70843912.4 50240928 23764696.9 25101423.4 15155419.5 30660594.6 37950399.4 32489199.2 36209892.7 36154692.9 58199864.5 90802475.2 27631772.1 15830568.4 37757017.9 42110320.8 27805803.1 25848537.1 26550633.6 30376914.4 46858362.6 41300872.4 28536801 46042893.6 65820375.5 25539714.5 33440836 47413763.5 38994482.1 17569587.3 44894828 4758707 31729736.5 56654041.3 46047041.2 49730614.4 17079330.6 46648061.9 22713668.5 24547306.2 23414301.7 21081016.9 21355929.8 32869938.8 32718405.9 30672880.1 29174311.2 63245688.4 45313922.2 37794816.9 23217178.2 25496181.8 40484658.8 25680144 22315267.8 22836446.2 67202439.9 11119759.2 33773506.8 53644757.2 68739133.3 39163150.7 50262279.6 19834229.6 39117367.4 32946634.4 30360024.2 10717919.1 24832079.7 44189643.9 55049831.6 28518035.9 36307166.5 37905630.3 37694830 22128401 6106243 32034654.4 22247156.3 20065706.7 47105380.6 15876734.1 26840336.1 21917917.7 26770809.4 49471237.2 41626320.7 70924679.4 28311820 27630455 19427475.2 19486368.7 25895023.5 24968046.9 20839907.9 71182981.1 43877490.5 45283016 27956429.6 60986356.7 48165523.6 33030719.8 27126314.7 49110035.6 25398480.2 77426209.7 16103622.5 44763008.8 41116439.3 36195650.5 41584051.5 7362869.2 48526782.3 35505479.2 26258977.7 44051771.3 56504796.6 35133812.6 29262733.4 48286254.6 32834297.6 17865973.9 48780751.7 45083544.7 31899786.2 23975073.4 28255064.4 35324912.8 13468361.4 44625583.9 59573610.8 23343944.6 28976736.8 8940533.5 10904854.8 32572596.2 42170367.9 29549418.1 28817803.5 19056978.1 18277465.8 27071996.5 27188193.2 21472316.4 14113464.1 43337596.4 21234547.6 34437171.5 28219667.8 22051917.7 35426272.6 19389284.5 22064509.9 36992458.6 71912038.4 36663137.6 58652260.3 41612453.8 50939920.1 19926148 32773719.9 54729543.4 16067606.6 19432020.1 30466680.4 30218470.7 28856001 60739789.3 24301539.3 63100490.8 23274965.5 23549827 17194434.5 40197367.2 57678668.1 57894122.5 29950194 39327949.7 23590334.6 26302777.7 43954703.4 6019368.7 26962837.6 44843694.4 62009093.6 49416275.9 18438923.1 38748114.7 37102131.4 18207359.9 16630959.8 26143487.6 26922426.6 47025354.3 51448237.9 23060813.2 32347013.5 39171306.9 31791003.3 25723355.6 25093331.9 22396340.8 27691703.2 39342929.6 23910593.6 43683517.2 29820854.1 76589024.1 41263785.2 25358865.8 27550258.9 78975199.9 36662827.8 24990491.7 25325300.2 51906410 46534066 42348032.2 30590664.2 42782143.4 22906774.1 59563374.2 30042240.9 28540850.7 38685542 13554274.3 36527071.4 3822566.8 59432519.6 35998697.9 40346791.4 4970900 42288905.8 39161561.4 26654476.6 26178870.9 17651457.3 18897152.2 308.2676_268.1 C09183;C16525 Sclareol;(13R)-Labd-14-ene-8alpha13-diol;Icosadienoic acid;Eicosadienoic acid;1114-Icosadienoic acid;(11Z14Z)-Icosa-1114-dienoic acid;1114-Eicosadienoic acid;(11Z14Z)-Eicosa-1114-dienoic acid M_[-0];M_[-0] Multiple InChIKey=XVULBTBTFGYVRC-UHFFFAOYNA-N;InChIKey=XSXIVVZCUAHUJO-HZJYTTRNSA-N 308.2676 268.1 2;2 308.3661_270.2 1117918.6 667758.9 1234491.3 839289.4 724715.5 1229205.1 1136672.7 1394667 750307.6 1093901.6 1050904.6 2354034.2 966801.7 1286758.2 743096 837255.3 754119.6 769022.2 2372057.6 927056.1 1285266.5 866014.4 0 779308.9 2792025.7 683849.8 688921.6 857360.7 1000004.2 1086696.7 784750.6 2930719.3 883832.7 1262253.9 1547784 1693006.7 867946 758993.4 2214297.6 806569.6 0 1178551.5 984848.1 860104.6 786869.2 1058078.4 983642.6 814367.6 3665600.6 2262389 1539085 0 1589848.5 347092.8 0 762947.3 1405965.2 1860290.4 1580728 1493741.7 537778.8 301339.5 1411311.9 0 0 492839.1 0 317428.3 2451043.9 554366.7 0 662891.2 0 989702.9 0 0 0 0 975430.7 1266623.6 0 1275011.3 0 355947.7 0 0 0 1270070 0 2352145.3 0 0 832199.7 0 1900961.9 0 2880452.1 0 0 0 0 0 0 854999.7 0 1945334 910087.4 0 1726466.1 0 1104918.7 0 726772.7 0 0 0 0 2335830.8 0 2315025.8 0 0 1730188.1 0 0 0 0 0 0 0 0 0 0 0 0 0 916249.8 0 3190889.2 0 0 0 0 0 0 0 0 0 0 0 0 0 453684.1 0 0 0 0 0 0 0 0 952588 898168.2 0 3038375.4 0 0 0 0 0 0 0 0 0 0 914526.5 0 0 0 0 0 0 1290033.1 1300314.3 0 0 252855.1 0 0 0 0 0 2209339.3 839745.3 0 1884025.8 0 0 0 0 0 0 0 806774 0 0 0 0 0 0 0 0 0 0 0 0 1402794.7 0 0 0 586395.4 1033782.7 1321002.5 753605.2 1814083.6 1466420.9 798807.9 0 0 0 2761603.8 0 0 2865912.7 0 0 0 911996 0 0 0 0 0 0 182416.5 0 0 308.3661_270.2 - - - - - 308.3661 270.2 4 308.7807_23.5 0 3548502.5 2356204.9 2882370.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2729456.1 2448972.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2967182.6 4483064 4401892.8 4968666.1 2537156.4 3637239.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2422177.8 2716125.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1923202.2 0 0 0 0 2831890.7 3631419 3910298.7 4178972.6 2848040.1 2170982.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3304429.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3979807.2 3113307.9 4850007.2 4001648.9 3258600.6 2394862.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3836616.7 2335927.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3060681.9 3758690.6 3934907.8 4448903.2 2871319.3 2778880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2904486.8 2549253.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2626553.3 2987703.1 4727315.8 0 308.7807_23.5 - - - - - 308.7807 23.5 4 308.7921_35.9 2284108.2 0 0 0 3001148.7 3272271.4 3538489.2 3043537.4 3166060.7 2685473.7 3309575.8 1785104.1 2617060.4 2347397.8 3032573.1 2498043.2 3255665.2 3187717.8 2761919.5 3497717.4 2914324.5 2959935.1 2679535.6 2790456.2 3763856.6 0 0 4794263 4304458.5 3484440 3059385.6 3253632.7 3086727.5 2434926.5 3606502.7 2530855.3 2404128.4 3552249.9 2160225.3 2205456.3 2319028.1 1982862.7 2789927.8 3027438.2 2277656.5 3256959 2973691.4 2090300.6 0 0 0 0 0 0 2545236.9 3259425.4 2904773.4 3068074.3 2559388.2 3047160.9 3937216.8 3674098.6 3840257.8 2015000.8 3645663.6 3926921.1 3243239.7 3193413.3 3482707.7 3713540.5 3509304.9 3152865.5 2459338.6 2735963 0 0 2720021.7 3138996.7 3288421.6 3017769.5 2614848 2903694.1 4161679.4 2630250.6 2423889.8 2686724.3 2393791.4 2316115.3 3202774.8 3682327.9 2809192.1 1320503.9 4396128.4 2595471 2958446.3 2260604 3168299.8 0 0 0 0 0 0 3064251.7 3446974.6 2773721.7 3310174.6 3150715.9 3747081.7 3449810.4 3486737.1 2591256.3 3770774.2 3467302.7 4000177.9 2739482.8 2867051 2818771.2 2766390.9 2898203.7 2669612.4 3662898.7 2212177.4 0 3458481.1 2389288.2 5241288 2693062.4 2491335.2 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2735288.6 2514274.6 2075103.1 4953123.9 1939108.7 2571511.1 2426424.9 2338459.8 2748794.7 2472484.7 2777311.1 4328951.9 1887802.8 1302553.5 1804286.7 5337278 4754181.5 3376250.5 2896572.4 3752222.2 2308104.9 2555058.1 8427580.7 3019760.9 2709265.5 4732920.2 1647417.6 3524713.4 2346334.8 2939549.4 2371489.3 2095890.1 3999599.3 2839807.3 3762043.5 3864970.4 0 1724100.9 3025661.9 3800499 1733254.5 2520996 4297998.7 2673110.7 1893339.3 4056647.9 2675994.5 2419700.4 2183146.1 2488356.3 2606513 1874932.6 2538328.7 2889450.7 5040994.5 2990803 2586826.3 3851748.8 2422027.9 2216565.4 3341574.2 1968303.9 1582453 1999329.7 2930652.2 6821155.1 3142523.9 2456660.5 2332640.8 2617079.5 2248782.6 3958334.8 2287191.4 1723609.3 2102724.2 2647683.5 3718263.9 2217340.9 4761286.9 2742895.7 2806895 8259157.8 2014093.1 2314251.2 1479793.5 2547526 308.9233_24.8 - - - - - 308.9233 24.8 4 308.9327_168.9 1073197.4 551362.5 0 0 0 565877 0 535142.5 491927.9 0 524134.5 0 0 0 0 0 0 0 0 0 0 529070.7 0 0 0 0 0 0 0 0 0 0 0 0 440607.1 0 0 0 371142.9 0 0 0 0 0 484404.6 526017.3 500248 548086 0 458226.4 299244.9 0 402873.4 299828 0 547210.6 417206.2 0 664591.6 0 632866.4 0 546716.1 561503.9 437145.3 337551 637167 0 649568.5 350308.6 0 0 0 0 282492 496618 705666.7 654765 0 0 512281.4 691910.8 754246.1 0 582446.9 686560.5 0 0 555065.4 644060.2 0 528654 760216.5 709827.6 629960 0 722554.6 362466.2 343859.6 309396.9 164792.8 248440.9 302610.9 521206 305406.3 390055.2 654433.1 159215 634837.3 637448.2 656302 577698.9 613493 629042.2 591868.7 680523.7 590196.6 581836.3 662276.8 505616.9 613209.6 427116.3 603997 353020.8 677725 775653.5 717775 522109.6 0 628606 0 559951.6 645550.3 541473.5 0 537135.8 658714.4 827181.9 667805.2 688906.8 656728.4 0 655148.9 0 0 653615 362911.1 297806.1 407150.7 0 239533.7 0 300521.8 657809.9 592771.2 0 604364.5 620064.4 0 551480.6 677304.5 584039.9 641937 0 332605.3 673053.4 606084.5 435580.7 0 479451.1 674870.4 631577.6 0 415940.1 0 505082 605226 0 0 556762.5 0 474452.4 0 0 664103.6 766303.5 0 675578.8 0 610330.2 0 511536.5 733440.4 755937.6 721473.4 781687.9 269145.2 529124.5 245356.1 300040.4 297899 396147.4 526516.3 0 497197 0 0 704805.7 524702.5 777602.9 790152.5 757096.5 661929.9 693567.8 573916.2 459365.2 376131.9 758719.3 754778.9 653720.8 721115.3 442353.3 339546.7 237358.3 623582.8 298462.1 569309 482651.8 716270.3 489698.7 676169 680693.2 688772.1 730879.9 527763.5 706056.4 744001.8 610652.9 459929.2 609162 557168.3 649931.7 685562.9 485687 317703.4 351648.1 752360.6 308.9327_168.9 - - - - - 308.9327 168.9 4 308.9607_25.8 4664406.3 14153841.1 2623610.1 2344590.9 2208739 3030186.9 1992160.2 4534544.2 0 0 0 0 3395414.2 0 0 0 0 0 3151257.3 2976786.7 0 0 5243389.8 0 0 2976973.7 2645297.3 6442027 2975178.8 0 6395549 1562232.7 0 0 0 0 0 0 0 7222682.7 0 0 0 2120841.7 0 0 0 5901619 3023652.4 2644452.6 14553146.3 17059955.8 3430421.5 2933671.1 0 0 6007937.8 2053103.6 5238499.2 4295620.6 0 0 4197145.7 4928017.7 0 0 0 0 0 0 0 4642432.9 5085704.4 0 2936655 2801886.8 0 2911317 1351617.2 5643189.3 2546953.1 0 2736979.9 4237365.3 0 3416465.4 0 0 6757208.5 1167551.8 0 2362942 827588.1 0 0 0 6939886.5 2584389.5 3297433.7 13194632.8 12601652.6 3032128.8 3080228.3 0 0 0 0 0 0 0 0 0 0 3422040.6 0 0 0 0 3260118.8 0 2384230.9 0 0 3046314.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008449.8 0 0 0 3165349.9 0 3419679.5 2803191.6 11854593.6 13263333.4 3061220 2815228.7 1997567 0 1474584 0 0 0 4343183.3 0 0 3477978.4 0 0 0 0 0 0 0 0 0 1408531.7 0 3425070.6 3162285.3 0 0 0 0 2656161 0 0 0 0 0 0 0 6487048.2 0 0 0 4677009.3 2832607.4 5342455.1 0 0 3193478.4 2280685.9 13456559.8 11306900.9 1973468.6 1326334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129401.2 1556989.9 0 3991748.1 0 0 0 4864568.7 0 1663705.3 0 0 0 0 0 7007965.8 0 5139092.7 0 0 0 1932257.5 2046264.4 11848999.9 7147450.6 308.9607_25.8 - - - - - 308.9607 25.8 4 309.0229_26.3 0 3569178.5 1413368.1 1769504.6 2105892.7 0 1523172.3 1535268.2 0 0 4666897.6 0 0 0 4159943.9 3065448.1 1394312.9 0 2875029.9 0 0 0 4422226.6 0 0 1472235.9 2904859 5134328 1912215.7 0 1235900.9 0 0 4208032 0 2753512.7 0 0 4408764.9 0 0 6322033.6 0 2912079.5 3306349.9 3259303.6 0 0 1341490 1350113.2 0 0 2172868 1315087.8 0 0 2908903.4 0 0 0 0 0 849782 0 6606431.1 0 0 2772711.7 0 2287726.8 0 0 0 0 1680391.8 2154889 0 3985295.3 0 0 0 1664817.6 0 2510144.4 0 4289507.8 0 0 0 3474511 1985883.1 0 1438019.8 0 0 3630379.8 0 3337338 2946114.5 3308305.8 0 2108042.6 1061275.8 4572632.9 0 5329236.8 0 0 3282427.6 0 0 3399429.5 0 0 0 0 825487 1962863.6 0 0 3093543 0 0 3111423 0 0 1037699.1 4864448.3 3338060.2 2985619.5 0 0 0 0 0 3760658.7 0 0 1836858.9 4276157.3 0 0 0 0 0 3758319.1 1313442.3 2923351.1 0 1995839.9 1205912.2 2631489.3 2811816.7 4045576.5 0 0 0 4480750.2 3480770.7 0 0 0 3353984.8 0 0 0 545420.8 1252174.8 4045899.9 0 3588018.1 0 1831912.8 3180493.4 1540007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3350765.8 0 0 0 0 6251250.1 1516116 2515000 2154874.6 4388522.1 2041196.8 0 0 0 0 3308794.5 0 2398974.8 1437340.3 0 0 0 0 0 0 0 0 0 0 0 0 1807848.7 1990191 0 0 3850447.4 0 0 0 0 0 913742.8 0 0 0 1567201.8 2886768 0 0 3337122 0 0 4139647.8 1906626.4 6217789 0 309.0229_26.3 C14427 Diflubenzuron;N-(4-Chlorophenylcarbamoyl)-26-difluorobenzamide M-H Unique InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N 309.0229 26.3 3 309.0742_45.6 4745679.7 721042.6 3782848.9 3673001 0 0 0 0 7020951.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3527709.5 3625192.8 0 0 0 0 0 0 0 0 334058 0 0 0 0 5375954.7 0 0 0 0 0 0 0 5872189 4303711.3 1489102.1 0 2245957.4 2975838.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2978410.2 3507115.3 0 0 0 0 0 867270.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4818648.3 4565753 0 0 1395089.5 1090478.5 10736757.8 1849509.1 1711892.8 0 0 0 0 0 0 0 0 0 0 14765470 0 0 0 0 0 0 2680680.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2882520.9 2059379.4 0 0 4311771.8 3839272.3 0 0 0 0 0 0 0 0 0 15051694.2 0 0 0 0 0 0 0 0 0 0 0 2224079.8 3124748.5 0 0 0 0 0 0 0 0 0 3509020.8 0 0 0 0 0 13408123.9 0 0 4282931.6 0 0 3992244.7 4240874.7 0 254938.7 1290756.9 1096091.4 20475588.7 0 0 20897403.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888680.5 938592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1314595.8 1269487.2 0 1517418.4 309.0742_45.6 C10059;C19949 6-Deoxyjacareubin;Acromelic acid A M-H;M-H Multiple NA;NA 309.0742 45.6 3;3 309.1013_37.4 0 0 1342853.9 1684771.7 980103.1 0 0 1327074.5 1295801.9 2145047.5 1767429.4 0 675894 0 0 0 1532332.9 0 0 1378878.7 0 0 0 0 963676 1773793.6 1874190.8 4789163.7 1334454.6 0 1489796.9 1554892.2 649255.4 0 237468.7 1099049.8 0 0 0 649847.1 948957.7 0 587811.1 1468837.2 426402.2 350772.6 0 1399381.6 1594111.1 1726235.5 177035.8 0 2260767.4 2844036.4 1145465.9 1255378.9 397019.1 969392.6 1201148.4 0 1615701.7 0 1185121.2 0 0 992612 362765.3 1529016.7 1028851.9 1255282.6 1221966.7 1362300.7 0 0 1605562.2 1613061.2 3570317.1 0 0 916760.3 188237.5 530627.3 1762791.7 869546.6 1518611.1 924593.9 709105.7 1104559.4 0 746076.3 3523202 0 842202.9 208795.8 1412059.6 1012494 2907473.7 2206784.5 1239463.1 0 0 1362360.3 2169515.7 158308.4 1954297.4 1517150.9 1231850.9 0 1148034.3 1406209.4 0 1288208.4 1448438.9 1288072.9 2033505 0 0 0 0 521718.1 1733861.4 778200.6 1484682 2239809 0 367947.4 1364358 768347.5 1474371.4 0 0 1345559 0 1433534.2 0 1677889.5 0 1076369.4 1033486.2 650947.2 2063007.5 455841 1776355.8 0 1890775.3 338058 3406748.9 3079327 0 0 2926577.3 863927.4 1168734.2 0 1634251.7 0 2677299.8 1102660.8 983653.1 385203.7 1970484.8 1888157.6 0 682037.9 0 0 1449344.6 898587.6 565506.8 0 936706.5 0 502547.7 1766848.4 1251097.7 0 0 1669582.6 0 488786.6 698249.1 0 0 0 2551913.2 1063366.4 0 2557777.3 0 996728.6 0 663941.5 1281291.6 1725778.1 0 0 2790543.7 1611168.5 14593.3 2444477.9 1133123.8 1264139.4 0 0 392240.3 0 1174653.8 1093225.1 0 1171630 1574044.7 949742.3 262060.8 874456.5 208718.3 1082368.7 0 1479239.5 1912656.7 0 0 1132827.6 1505073.3 1367202.9 804247 841698.8 1495257 800485.3 0 3700931.2 1283317.6 4775817.3 603311.2 0 0 1212937.8 1658872 863466 1232747.5 1332871.4 1131295.2 752181.5 1466549 1130501.6 1277083.5 0 0 309.1013_37.4 C17720 Difenpiramide M+Na-2H Unique NA 309.1013 37.4 4 309.1192_23 9400244.9 4073561.2 2480835.5 2018383.8 10493603.5 5944767.1 10964416.3 17354739 8597854.3 6967194.1 4225803.4 9591502.1 8855941.2 9291848.5 10343171.5 6066711.9 7501838.2 7326391.7 3117162.9 3097799.2 5726548.9 8062674.5 9216968.2 9587377.2 2775962.3 3547082.3 3037806.3 7810579.2 6898622.9 5449667.9 9320175.9 13698840.3 3287647.7 7710897.9 6442378.5 3136306.9 6138584 3627484.5 15185852.4 8405304.5 3372154 4593109.6 4064308.5 5176955 8150703.5 7216919.1 6603626.7 8167686.4 2518168.5 3204409.2 6199131.2 2143549.9 3498105.8 3250938.2 7231424.7 4959269.2 7762653.7 5815582.1 9217800.6 11685962.9 8650729.4 14705588.5 7682873.9 12812002.5 14911279.5 8804606 4083578.1 12643575.6 7857186 5260025.2 5939845.5 2972768.5 5606789.9 5731976.3 2925126.3 2445269.7 6027305 10680284.1 4336575.6 6587990.1 4089210.7 12272567.7 6094925.4 9972133.9 12704621.6 5665942.8 6167867.6 8317984.3 8582176.1 4689230.4 9957673 4500542.2 5766949 5887928.4 6468324.1 6576710 4657296.3 2262089.5 3105611.2 1270324.6 3336068.6 2826398 2651136.2 7467187.1 3469701.4 7461854.5 9959361.1 4091446.7 3514131.3 7366696.7 10780689 9322837.2 8774212.3 5263870.1 6236878.8 6990843.2 4438572.1 10589326.4 8439485 4126372.3 9482355 6563940.3 5812469.6 2958170.5 7880481.2 5153923.8 3828606.2 7155578.6 9058970.4 12058297.4 7600375 7724861.4 5767616.6 4758439 5367808.5 12375546.3 17414311.3 1597952.6 6627979.4 4295881.7 13817089.3 4424712 10053398.7 7233640.6 10269911.6 11527967.9 4377842.7 4742907.1 2195724.8 1187074.6 3616176 3584873.8 15814787.4 5195591.9 7424839.6 10922565.5 5040133.7 8824554.8 5622147.7 5186705.8 5089260.3 14030429.9 4567735.7 4104253.3 4574509.4 5646265.4 4323053.2 3133138.7 4096511.9 10976939.6 8937538.5 5493723.2 9707963.6 3391002.9 4452236.6 8606011.6 4269785 9272718.3 8259029.1 7253565.4 4602306.8 6414610.4 4148120.3 8055345.7 8036390.2 6340601.4 14114125.3 3563234 15629326.7 7789481.9 8546226.8 9583015.4 8604655.5 6371487 5795182.1 9198563 3412135.3 2067838.2 3982206.9 2147755.1 2483482.9 2254812 5255721.6 10194926.7 12581518.5 8718896.1 9570148.4 11054664.4 11069155.8 3663500.3 6079401.5 5699516.6 4091360.6 10279370.5 6371575.4 9212258.3 7885679.5 8863918.3 4728302.3 8350728.6 4764318.4 8584815.2 3261446.2 2912086.1 6567232.1 13606106.3 7207446.7 10717063.3 8135722.8 7287903.1 6819045.5 4313588.4 4578478.8 4788473.6 1832359 5687500.6 2580214 17890865.3 5352611.9 5789963.4 5464674.5 6588960.3 9277296 3273509.1 5995356.5 0 4343334.3 309.1192_23 C11494;C11495;C20138 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate;Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate;N-Demethylansamitocin P-3;N-Demethyl-AP-3;PND-3 M+Na-2H;M+Na-2H;M-2H Multiple NA;NA;NA 309.1192 23 4;4;4 309.1339_48.9 3202171.9 2523425.8 2210917.7 2355700.4 4307548.6 6052314.6 6347038.1 8322255.4 4710616 6030021.7 3934333.7 3551194.7 3824937.2 7999467.3 927160.5 3362690.9 3252088 3947527.9 2234963.1 3440130.4 3583500.3 8328428 5549933.1 4245311.1 3215109.6 3703900.2 3560437.8 597691.3 5246487.9 2343961.8 3940363.8 11725845 6750726.4 7948115.7 2689226.1 7703931.4 9077875.2 4496395.6 2065825.3 7936233 3458500.4 5751913 4377667.7 3139013.1 5448422.8 4080821.1 5552900.8 7630203.8 4475973.4 4256299.1 2687325.7 3141134.5 5739916.8 2915276.2 1808708.6 4073942 5525582.2 2861595.3 1950320.6 5777561.8 3419617 3841644.9 1382025.9 2001051.6 3828213.1 6715815.3 7923768.2 5186729.3 5898745.7 3778951.4 3114301.1 3942851.8 5604347.1 2797124.1 2991093.4 5027126.7 4474898.8 4035431.2 4182924.9 4542609.7 13149679.2 6067930.4 3762890.9 1952026.6 4394858.7 7000016.3 3933204.4 3351987.7 5899483.5 3228833.9 7078839.7 13393550.2 5053157.1 4597429.2 4704555.7 5608851.6 4859061.4 3848396.7 3807922.2 3134275.8 3185558.7 3130539.4 3977858.8 3280926.7 3485784.5 3515648.5 9058591.5 2868355.8 4977992.6 4130404.9 7609410.3 1940957 7018110.5 2424810.3 9381712.1 1582303.8 6446856 10429238.2 3104580.8 6149403.1 2842929.3 5912120.5 5339743.7 4235613.9 9502306 2360317.7 2461335.4 3035346.5 5467507.7 3501578.1 2611061.9 4670639.7 5725258.9 2186677 3847890.3 3405178.1 7928642.6 0 5980088.2 3779624.8 7255258.8 1883133.1 4940178.8 6308444 8356835.3 2714855.6 3836512.8 3931531.2 3496749 2983340.4 4119470.4 3388294.5 2810156.8 2315535.9 9984359.3 7116754.2 3453728.4 2411952.9 3471821.2 3995752.3 2821432.6 10702084.5 2691802.8 5990511.3 4526365.7 2122426.3 6958528.3 4827374.4 4058243 8609748.3 7504085.3 3967020.5 1282848.3 3845346.1 2087481.6 9370789.3 4660751.1 6454382.9 3931260.9 3429625.2 3507304.3 2453482.3 6764937.9 8111335.3 4263349.1 1182725.1 3630467.6 4515908.5 6872221.9 6096761.6 4307890 967992.3 5915752.6 5244873.7 4894420.5 3071793.9 5844503.8 6002452.5 2771837.9 2890222.5 3517163.3 3387831.9 4775242.6 4333667.9 2252217 7632846.4 5573616 4381293.8 5741019.5 6364250 11923127.9 10460545.2 9948144.9 2466096.9 6030628.7 4418450.3 3374360.9 4091430.6 3371517.8 4566272 5756068.6 5654556.3 2624027.5 2738025.6 4038467.4 1575659.6 5587907.2 5842250.6 4727239.2 1886050.6 2190987.5 2431261.9 3806830.6 4755008.5 5466456.8 3743833.4 8232060.1 1441275.7 7271708 4083952.7 6226206.7 2875551.2 7980488.6 2739746.4 2607833.7 3092106.4 2896048.1 309.1339_48.9 C08872;C08880 Lanceotoxin A;Scilliroside;Scillirosidin 3-O-beta-D-glucoside M-2H;M-2H Multiple NA;NA 309.1339 48.9 4;4 309.1693_95.7 0 0 0 0 0 195068.9 212809.8 57116.8 310419.2 0 184154.8 0 0 0 1012071 228361.7 3202408.7 191581.6 14799.9 524073.4 1030700.4 511280.1 0 0 303414 0 0 120170.8 527069.7 557340.8 0 0 201085.6 54955.9 64490.8 0 94117.7 0 0 77281.7 235896.2 90625.9 390139 1735222.3 614967.6 0 0 0 0 0 0 159551.1 0 0 0 0 0 0 0 161804.8 179079.7 0 0 0 0 244021.8 0 2828081.2 0 0 0 246991.2 0 276580.3 0 0 0 0 0 0 0 0 0 0 0 0 160777.3 0 0 0 0 0 1443828.6 157575.8 138210.6 1135020.2 0 0 0 0 0 0 0 0 0 209886.2 985636.6 270195.8 366539.8 230603.5 0 0 68472 134685.3 2855375.6 0 283995.5 1304982.5 8727.4 0 0 172105.3 0 0 0 0 0 0 0 1363762.1 0 408614.8 0 0 0 0 871232.4 0 0 0 0 350952.7 0 0 226256.3 10581.7 0 0 0 0 0 0 263312.8 0 0 0 0 0 0 238648.1 0 0 0 224893.8 0 1152088.8 164930.5 481525.8 0 0 0 246735.3 0 0 0 0 0 0 758012.6 0 398148.6 0 0 92560.1 186725.2 158340.2 294305.3 0 1667838.8 219110.5 0 0 241899 715174.8 495943.9 0 0 0 0 0 78991.4 0 221603.2 0 0 420502.2 0 0 0 0 0 0 0 0 0 0 648659.8 0 0 0 412588.3 297350.3 0 0 243256.8 593141.1 466812.9 0 0 0 291891 1532519.1 108263.3 0 0 0 0 0 0 0 0 472217.7 359023.9 0 0 0 0 309.1693_95.7 C09622 Botrydial M-H Unique NA 309.1693 95.7 3 309.1742_168 0 42012855.1 25105234.2 24658192.7 9140771.1 4600994.4 0 0 0 1174304.4 0 1506868.4 0 19478343.4 8446410.8 0 0 4684146.5 0 0 152586.8 0 0 15852.5 3402002.4 4979034.8 4423898.9 0 5135418 17135.9 0 0 0 439597.6 0 7070070.6 0 0 0 0 611090.3 0 0 0 1949900.9 1849236.7 0 4922833 3426382.3 2148589.5 8677689.9 906949.8 2759774.8 2641274.3 1865197.8 1991181.4 1490366.2 2518611.2 975369.2 784105.5 3502723.8 1797437.1 1253125.3 101481333.4 2032270.4 949750.2 2175442.9 871905.6 1044466 1316935.2 3001338.2 1112076.1 1152582.6 1476979.4 2503871.3 1682050.7 1564854.7 1663465.8 1148135.3 3514112.6 1496992.9 4470289.7 2805310.9 1540664.9 1064560.4 792717.6 1121372.7 834918.8 860106 848114.5 1013740.1 1010026.5 890578.8 999551.3 1536338.5 752141.4 7600913.1 2566263.2 1781968.1 1528261.4 0 5933934.2 5507294.8 0 19866677.3 0 50167.4 0 0 0 19094317.8 0 0 723791.8 0 0 1577006.7 200563.8 41808840.7 0 153180.2 0 0 11387572.1 15831890.1 0 0 0 0 0 303610.3 661816.3 4486731.3 0 4477904.3 17018442 1126468.2 16533.8 0 0 0 672972.4 12314595.3 42719.6 298959.8 0 3600859.6 3975981.5 3687554.4 2595304.7 2422805.7 3923187.2 1812516.5 1985641.4 1609185.9 9556000.8 1001868.6 1654209.2 1792045.2 3970815.3 1180724.4 684406 2908951.1 7241308.6 2247995.6 2252212.2 354361 849581 2179104.1 2081040.9 5050790.4 1608910.3 1923442.5 4447111.9 6057443.1 2127948 10944512.5 2373338.4 1244171.6 4898615.9 8934127.2 6432971.8 1074938.2 898151 1063887 1493163.4 1698955.6 1486097.7 1086312 2031613.3 2347729.6 8159968.3 1517028 1080616.1 2224252.6 6246814.4 5534718.5 2779016.2 7044351.6 19559407.6 2943541.2 2605561.5 5441857.4 9317560.8 5065353.7 324622.5 1878317.7 15919255.7 61370.3 0 10934329.5 0 3571006.5 6158107.6 0 8694103.5 236039.6 5608858 2806915.9 422908.8 0 1242754.8 2107721.1 2039275.7 16887.6 3242796 2024031.3 3922774.6 1010545.1 509312.9 2877532.1 849034.4 942451.4 970208.8 1125645.1 1915339.3 6710405.1 3170216.6 2984339.3 2952388.9 1446706.6 0 15807.3 2788931 3694343.7 1379903.2 3179009.9 309.1742_168 C07532;C09889;C09895 Ropivacaine;alpha-Obscurine;Sauroxine M+Cl;M+Cl;M+Cl Multiple InChIKey=ZKMNUMMKYBVTFN-HNNXBMFYSA-N;NA;NA 309.1742 168 4;4;4 309.1796_293.9 815781.1 480020.5 703198.6 652822.3 895053.9 531327 402719.6 443726.3 802554.9 3217675.2 1447795.2 992028.4 1387981.3 451405.8 951427.4 795630.5 684889.3 0 1497233.6 1880914.5 3209833.2 984569.6 274151 1039959.2 936966.2 661486.3 799212.3 1372706.7 1060837.5 1021934.6 693854 0 850482.5 1737141.3 626305 697616.7 1130039.5 0 341584.5 1366864.8 221098.6 1186708.7 1791862.2 950573.8 1764705.5 430020.7 604897.5 533948.4 559309.7 645527.6 497096.4 542425.2 1280872.9 814132.1 333035.4 770049.1 2176517.4 1781299.1 1023909 1096207.9 391326 805727.9 329821.8 0 487677.2 1553180.2 0 482602.3 1325353.2 2077197.6 1167815 1012185.6 472748.9 1170603.3 879895.1 1030556.5 0 826270.7 1441562.7 1888350.3 1456319.4 1196807 1184146.9 850705.2 633955.2 0 1073927.1 444182.5 544920.1 1371244.3 0 1431577.9 489839.9 353496 1436156.1 1485203.8 1559268.7 880115.4 654614.6 331879.2 415695 534395.1 574155.7 399804.6 2720939.4 1775050.5 1002508.5 743575.3 1935491.9 1662956.1 847461.9 1528155.6 861377.8 545429.9 2039270.1 245219.2 968831.6 1713377.7 1017512 1035953.3 0 1316802.6 739481.4 536438.4 1144712.5 2858135.1 635508.6 562336.6 1321427.6 975950.1 265185.6 1593744.2 883684.2 0 428996.7 877397.4 450540 0 1495670.4 1061202.5 413852.3 571237.2 0 0 593799.4 739404.6 502707.5 457075.8 262729.7 677871.2 567263.8 670815.4 334006.8 458361.5 1560495.9 273000.8 0 549284.7 439061.2 579462.9 432196.9 119794.1 798366.3 1367228.9 1076464.9 2445759.5 768150.6 1097573.6 520978.6 877045.4 712889.2 582281.5 653281.8 862440.3 1620435.8 570535.8 1507058.5 563351.7 2078755.9 448512.9 301342.3 389762.3 805901.4 2253109.6 1597370.4 0 966817.2 1228067.6 682474 1547301 0 2596962.3 1397136.9 1219495.7 1255089.1 1485445.1 583340.4 569591.8 236557.3 284806.9 0 351784.9 1532688.6 1761859.5 363643.8 1176175.2 818531.2 547085.8 554212 474199.2 606692.1 913126.4 947379 395284.7 766882.2 685525.7 1905651.5 1800494.1 723004.8 685358.4 2736646 1186883.5 585068 583608.8 1548245 1215711.9 1675605.1 556523.9 1049519.6 501720.9 797936.8 1220863.5 0 775662.5 0 794062.9 0 1895613.1 848082.3 1143466.8 0 0 1034769.5 613530.3 705137.3 279867.7 474974.6 309.1796_293.9 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline 2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 309.1796 293.9 4;4;4;4 309.1906_181.5 0 382863.7 606727.6 88558.7 0 0 82895.9 0 0 0 0 0 0 104735.4 0 0 0 0 0 0 0 0 0 0 241847.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132592 0 0 0 0 396113.9 0 0 0 0 0 0 0 192874.1 0 0 0 0 0 0 206876.9 0 0 0 0 0 0 0 0 410168.4 0 0 0 141392.4 89382.6 0 325127.1 0 0 173969 0 111699.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199344.4 0 700525.5 0 0 0 0 0 102443.3 600084.2 123087.2 0 0 0 0 0 0 0 0 0 317322.6 0 0 0 0 0 0 0 0 0 641857.7 200885.9 0 0 42420.9 0 62270.6 0 129959.2 402620 0 242485 0 0 0 0 388142.8 0 0 0 0 0 0 0 0 109226.6 0 883118.1 0 120249.6 0 0 0 0 0 0 0 115543.5 0 415907.6 0 0 0 0 0 0 0 0 0 0 125612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130574.1 0 222100.6 0 0 393443.6 243649.6 0 247550.7 0 0 0 0 0 0 98268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492612.8 0 0 0 0 0 0 0 0 0 0 0 0 309.1906_181.5 - - - - - 309.1906 181.5 4 309.2047_227.3 722345.5 397942.9 578738.9 548497.5 1758785.3 531950 335937.8 751975 590766.5 1818882.3 1732472 610314.8 1485141 492405.5 601282.3 4990996.8 0 1024042 1082405.6 1665075.1 4519378.7 764674 314156.2 669249.6 1438558.9 633703.5 538533.3 2288602.8 892202 958952.1 875953.6 665974.4 973048.7 0 276430.4 597249.8 0 2011832.1 781237.4 1511362.2 272141.6 1125987.3 2878957 2609850.9 1662603.7 0 0 0 341237.9 0 0 0 17634.8 240160 1343392.4 1149618.3 2744864.7 1838193 519062.7 1990743 4077513.9 2624801.7 1596283.8 1476877.1 3227028.2 723674.1 0 307.7 0 2080377.8 993956.2 754550.7 557482.6 555319.9 0 298198 0 239837.9 2388356.9 2991039.7 665430.7 1475370.7 1499375.5 590986 521606.2 0 0 704332.9 1097617.6 1072629.3 0 0 0 0 1653472.4 0 2179705.6 0 243353 0 0 285112.1 403389.7 6943 1144652.6 0 2676579.1 2289294.5 2540183.8 1607190.1 631375.7 3764929.4 1603760.2 324126.6 1755837.2 908878.3 623081.8 231182.7 3062270.1 1944121 0 748952.4 806815.9 0 415631.4 0 267686.1 0 0 0 356146.3 728946.3 638052.9 0 1165411.9 0 1856769 720794.3 0 2392925.3 0 509537.7 0 0 450180.2 2018216 0 683554.3 0 0 0 0 0 0 392013.4 1462132.7 0 1119738.5 1222100.2 0 1308494.5 0 1077449.2 2488837.9 0 1164593.4 363318.2 0 83757.1 0 3098280.6 0 0 0 0 0 1058983.3 0 0 0 0 0 691556.8 0 596270.2 2125860.1 0 0 0 287711.2 0 0 0 1395007.3 0 0 0 0 0 0 0 0 2597441.9 0 672556.1 0 791501.8 1212207 0 782266.9 0 1163231.9 0 0 0 0 0 0 640272.4 353670.2 0 481845.1 0 0 2972261.6 0 0 0 0 0 290270.3 0 0 3061173.6 197413.9 0 0 0 0 1053602.4 0 0 0 0 0 0 0 309.2047_227.3 C04785;C07357;C15753;C16321;C16341;C19936;C20704 13(S)-HPOT;(9Z11E15Z)-(13S)-Hydroperoxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroperoxyoctadeca-91115-trienoic acid;13(S)-HpOTrE;13-HPOT;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoic acid;(9Z12Z15Z)-(7S8S)-Dihydroxyoctadeca-91215-trienoate;Dihydroalbocycline;9(S)-HPOT;(10E12Z15Z)-(9S)-9-Hydroperoxyoctadeca-101215-trienoic acid;9(S)-HpOTrE;(9S10E12Z15Z)-9-Hydroperoxy-101215-octadecatrienoate;2(R)-HPOT;(2R)-(9Z12Z15Z)-2-Hydroperoxyoctadecatri-91215-enoic acid;2(R)-HpOTrE;(9R10E12Z15Z)-9-Hydroperoxyoctadeca-101215-trienoate;(8E10S12Z15Z)-10-Hydroperoxyoctadeca-81215-trienoate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 309.2047 227.3 3;3;3;3;3;3;3 309.2435_194.7 0 0 0 0 0 0 0 0 0 0 227497.8 0 0 0 0 0 0 0 0 0 0 0 0 0 321345.4 0 163662.6 0 0 267218.2 0 0 213912.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270083.6 304311.8 0 160670.5 0 0 0 0 0 0 0 0 0 0 0 0 301618.1 0 298650.4 0 248403 0 0 0 163292.7 0 0 0 0 0 0 0 0 0 0 225218.5 0 0 0 0 0 0 0 0 0 0 0 0 202290.7 0 0 242462.2 145046.5 0 0 0 0 0 0 418592.9 0 0 0 0 0 0 0 0 0 0 0 212553.7 0 191685 0 0 0 0 0 0 0 0 259875.7 0 0 0 0 0 0 0 0 0 0 0 0 0 297027.9 231989.2 238290.4 241738.7 0 0 0 0 0 0 0 0 0 0 192012.8 0 0 0 0 316956.5 414994.8 0 289383.9 0 0 0 0 215754.9 214053.4 0 0 0 0 0 0 0 0 0 0 0 164068.3 0 0 0 376581.5 0 0 0 0 0 0 0 158886.7 208693.2 351599.7 241815.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230701 211326.8 0 0 0 0 0 0 0 0 0 0 0 0 0 275316.7 0 0 0 0 0 0 170995.2 0 0 309.2435_194.7 C14308 Methoprene;(EE)-1-Methylethyl 11-methoxy-3711-trimethyl-24-dodecadienoate M-H Unique NA 309.2435 194.7 3 309.2719_272.9 3560028.6 4475389.2 4797805.4 3128348.1 3191525.7 2177816.2 3197300.4 3201436 2569295.7 6599846.7 4733523.7 2612158.9 2193411 3652697.9 5924430.7 3272694.4 4627996.2 3268498.6 3189305.6 5471771.6 8426683.1 4941572 2601999.6 3324418.4 4006571.2 2478610.6 2200439.8 2124185.9 2968464.8 4210187.9 4136903.6 2537764.5 4119985 5607241.1 1892148.5 3093351.6 4207571.9 3699504.1 1904098 5603194.9 193595.2 3737019.6 6344902.8 3745681 9724265.1 1442149 4287491.2 1931174.2 2020057.8 1851496.7 1725040.2 2082465.6 2864227.5 3088678.6 6593725.5 2599071.7 5394048.7 6158421.7 6875546 1955327.6 2088112.4 3667443.9 3666677.1 2998769.3 2235367.8 5966439.3 1268581.4 4764745.8 4426531.3 5457360.7 3533464.4 4792658.7 6124240.4 3842842.4 2705439 2868066.7 0 2571579 4472848.4 5256365.5 2376978 4957727.7 3787305 4870165.1 2647824.8 682542 2985075.9 2348456.3 1561495.4 5851879.3 1331317.7 2202134.7 1993182.4 2824246.2 0 3080176.4 8222662.5 2441526 2378361.8 1831821.4 1624587 2182774.2 2070498.3 1801672 7812818.1 4284449.4 4074786.8 2301554.1 5695916.5 4490996.1 5488135.6 2068917.2 4345758.7 2503821.3 7374190.6 1882572.4 4081003.8 3549944.4 0 3747399.4 440142.2 4381058 2981039.6 2092526.5 5888405.2 6302992.8 2887229.6 2523632.1 4472955.2 5897437.4 3655546.4 5690617.3 5182091.1 2629394.2 2457764.5 0 4279017.5 0 4318153.7 5560025.4 4241643.7 4589155.4 609465.6 716115.9 4933462.6 3836157.3 2498241.1 2418821.1 1478535.8 1666755.5 2527730.9 2640359 2554666.4 2031363.5 5967669.6 2015700.6 5095378 3128882.8 2404325.6 2934107.6 1689482.8 2029618.3 3431089.4 7151093.2 3546967.9 6718934.5 4662814.7 4495561.7 1823004.7 0 5856845.5 1673807 2325127.6 2680237.4 2771703.6 2794642.5 5351535.9 0 6555542.1 3103328.1 1841063.1 0 6169310.1 6784307.9 5088286 2494408.2 5776049.2 4753347.1 0 3871392.3 909406 2903383.1 4609048.2 5323383.4 4772672.7 1808521.8 3200663.4 2182892.2 1688580.6 2560427 2478956.9 2502284 4765089.2 7718123.6 4848713.1 2855746.2 6491724 4843779.1 2218310.4 2129023.5 3646752.1 2816642.7 3907908.7 2595083.5 3794205.4 3259670.4 6731467.1 0 3191002 2467202 7060068.5 3761418.5 2172611.7 2317558.7 4580513.3 6400831 3586398.4 2861036.1 3554192.2 1768110.3 4146947.1 2770046.6 7417875 3362466.4 0 3299778.8 893407.9 5682189.3 3370545.9 3563154.3 564100.7 5460057.1 3236714.2 2515047.2 2371174.8 1494595.2 1761330.3 309.2719_272.9 - - - - - 309.2719 272.9 4 309.2799_293.5 125427594.8 86166029.3 117486535.9 114053262.6 147414900.5 93601582.5 72965432.1 83292658.9 163725293.8 369021974.5 216790061.7 138959961.2 125631035.9 87168805.9 152479966.6 133856328.4 113760570.2 166522109.7 241779091 217241225.2 445208706.6 166400785.8 69772649.4 157914324.4 153795996.6 121338251.8 116297037.4 181078091.7 179341919.3 165517600.2 133382480.8 98248656 171051898.5 308476727.2 84252001.9 138847388.2 186876389.6 176355439.4 66848979.4 200449337.4 38285169.2 188451907.5 272975336.1 169066528.5 270654165 84112966.8 144310790.3 89783351.4 107734809.4 111261906 100357171.4 95141162.1 149010777.3 149269973.3 106900797.5 117765492.7 396335679.3 246225690.4 171832645.4 175201750 98120555.2 165578755.6 92074579.7 89490863.4 99640412 228738906.3 24797151.2 115193131.5 249345573.3 274808003.5 164480808.8 172541872.8 101677552 175556766.8 144165485.2 124797625.9 28686216.1 136081295 202764784.3 258294882.8 219952516.6 188768165.2 184365845.2 146704017.8 113188981.7 5972356 161796546.5 102332222.3 109625519.6 196577279.8 39946082.9 192306671.9 58237563.7 142223496.1 206914104.5 207126391.7 235980212.2 120165198.8 122434816.7 85423757.8 86832581.7 117480954.1 113794388.3 87963211.9 366717294.8 255700883.7 170789072.3 131211095 277582443 239465071 117440183.6 217200763 164530280.9 107485190.6 308677076.7 75123582.3 170247990.9 203285972 180138368.1 176431877.5 30281383.3 206191458.7 141407628.9 111434941.1 192633558.9 249321938.5 91428702.6 113659786.5 215605318.6 163243017.6 73795380.1 257467393.6 161628995.4 228711315.7 101878008.5 166214392.3 136684773.8 50292268.8 198315164.6 276845621.2 88013999.1 138265190.9 38708274.4 38479424.1 126106943.3 186440572.5 128708810.8 126278626 82073618.3 70086004 111758036.1 117975173.5 76882471.3 88433080.5 164691214.5 56942308.3 178884108.7 128618674.8 95581783.9 167693985.2 114879400.7 50140831.8 156551211 290207443.8 208608641.8 242953357.7 158058271.8 190243072 88668369.9 164684777.1 229227948.8 130265021.3 125672009.9 142851293.5 131351798.1 147701757.9 278802809.3 114061357 338422958.6 110062570.2 94208284.2 108651405.6 147551831 294457287 257771640.9 85290521.7 205677596.7 202880567.7 141213315.8 148736694 0 83163516.8 201632774.3 252566998.2 242878912.7 76652988.8 174653843.1 101229628.9 73070997.6 75959596.2 116460324.9 121481968.8 255418357.5 252492415.9 94979442.7 175727061.8 185666249.7 129335246.6 99255717.5 106520569 112792903.9 164645773.3 214798149.7 84465531.1 139774697.2 138467954.2 279467320.3 242349341.4 115880056.8 105385027.1 330395219.8 166853108.2 109406700.4 112369039.4 240676448.5 164889663.9 224397514.2 100782025.7 188302950.3 141760698.3 320373452.7 188299294.9 125577658.9 153542536.9 2856471.5 160579240.7 31667999.9 264172208 150241823.8 157490411.9 5933452.1 140962018.5 157399603.4 117123416.1 113649338.5 76433991.7 91555521 309.2799_293.5 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M-H;M-H Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 309.2799 293.5 2;2 309.3795_293.8 814188.9 518766.6 772855.9 714051.8 1001552.4 546607.7 413181.6 500377.2 1075547.5 2697835.2 1493496.4 937597 793713.6 499092.9 997102.8 841105.9 675258.2 1095256 1642099.5 1465492.9 3275071.1 1062214.1 340593 975209.4 946564.2 730853.1 712666.2 1190866 1119588.9 1005664.9 781760.2 533377.5 1068641.9 2158284.3 673801.7 770119.4 1187880.2 1081146.2 330968.2 1243773.4 135685.6 1208736.8 1890048.7 1024605.7 1895288.7 424573.2 861039.9 472157.3 597874.1 620435.3 559521.3 618963 964902.8 941505 591782.7 659775.1 2987512.9 1708247.3 1072890.6 1105492.1 460089.4 927736.4 532591 447757.9 546683.4 1431780.1 106581.5 638654 1709787 1750729 987613 1036647.2 633739.4 1148022.2 920823.7 738143.8 32491.8 869116.7 1292038.3 1829145.1 1457595.6 1248000.7 1146464.5 837880.9 691637.8 0 1008869.5 546397.4 648967.2 1364139.7 126953.2 1316553.6 280006.7 918801.7 1415268.7 1409613.5 1625693.6 776351.6 736732.9 557400.6 407555.9 602043 597989.7 450907.9 2807729.6 1844224.8 1070500.5 750662.8 2051839.9 1676135.6 649301.9 1441824.1 977771.2 552324.1 2217166.9 343918.2 1096295.7 1301849.5 1082841.2 1086982.4 0 1348257.3 803975.4 566270.5 1219848.9 1495341.4 703321.1 602964.6 1332104.1 986551 295912.6 1655628.6 913647 1394731.3 456999.3 919224.4 701748.2 0 1208285.4 2076888 414448.2 828476.8 60115 116916.1 685113.2 1214899.7 719090.7 734618.7 342184.4 448853.6 749912.7 685457.3 444189.1 548422.7 1815315.1 283413.1 1218152.6 731248.1 537779.8 1117499.6 732568.1 237548.9 961641 2057073.4 1289857.1 2580262.2 950779.9 1251540.2 459682.9 993550.2 963476.6 711265.3 683119.8 623053.3 751020.7 760327.9 1822666.2 589592.1 2174130.8 582087.4 418042.9 627825.5 991385.9 1937240.1 1623783.6 434363.4 1260757.3 1295269.1 769726.7 853943.4 0 248176.8 1175192.6 1615039.9 1372556.9 335397.6 973846.3 938338.9 282760 376453 586172.6 501897.2 1769443.5 1886530.9 534076 1198230.7 1093427.2 798112.1 521774 588173.6 540149.7 1118049.2 1129054 445942.5 761637.5 889176.2 1802200.8 1584940.8 602757.1 492437.1 2400447.3 1103620.3 685547.3 640768.5 1660865.8 877733.2 1509620.3 526705.1 1051070.6 737183.8 2439907.7 1093641.3 674453.2 969646.1 0 936037.3 0 1604099.5 797900.7 957830.7 0 739074.9 1073483.4 685475.6 692404.5 391366.8 499704.4 309.3795_293.8 - - - - - 309.3795 293.8 4 309.8436_47.8 0 0 0 0 0 0 0 0 0 375997.2 0 0 0 334976.6 292890 0 0 0 0 213767.7 0 394851.7 0 0 0 0 0 0 387785.9 0 0 212692.6 333381.7 0 676294.1 326719.4 0 0 0 370525 0 0 0 0 392651.9 287959.9 0 0 0 0 0 0 0 0 356996.8 337178.3 412924.8 410085.6 0 280432.6 670807.9 383515 268083.4 0 374523.1 0 0 0 0 208155.2 275494.7 336682.1 208679.4 0 0 0 288481.5 0 0 0 0 0 559149.1 0 0 0 298733.1 302461.8 283696.1 0 0 0 0 0 0 255346.7 0 0 0 0 0 0 0 245140.3 0 0 384092.7 246883.5 0 0 425576.9 0 311781 0 0 0 327421.4 0 370739.7 0 0 0 278001 0 180780.8 0 0 495726.3 0 0 0 0 557954.2 0 0 0 0 0 0 0 0 220903 0 383537.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593607.8 0 0 0 0 0 0 0 0 0 0 0 0 266957.5 0 0 282071.4 0 0 0 0 346285.2 0 0 0 0 0 0 0 0 360691.9 0 0 0 0 0 0 246549.3 0 0 411922.3 0 0 0 0 0 0 0 312893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234886 588919.8 0 0 0 412222.8 0 0 0 0 0 0 0 509664 0 0 0 0 0 309.8436_47.8 - - - - - 309.8436 47.8 4 309.8963_31.1 1247014.8 296466.4 2435253.7 2845116.1 2012534.9 1916529.8 2768431.3 3134179.5 1905041.4 1412281.6 1738884 2132270.9 1724964.2 2077251.7 2652460.5 2448518.8 3468010 2243271.6 1599517.2 2720226.7 1974121.1 2165645.9 3490227.4 2969849.3 2578447.5 1140244.6 2074119.9 2058145.7 2009972.2 1883045.3 1746523.8 1242943.2 2442036.9 2205871.4 852131.8 2476753.3 2110523.3 2389910.4 1419068.3 2188976.7 2924062.3 2101132.7 2610245 2726589.3 1566324.2 2654381.7 2771776 2255562.5 1376380.4 2369059.7 0 0 0 0 2085528.5 2660604.6 3236015.8 985008.7 2956652.8 1968565.4 1098533.8 1875360.9 2420118.4 1783009.2 1985230.7 1988003 2088208.9 3199976.8 1915083.1 1891624.2 2184188.5 1970807.2 2083124 1432792.6 0 0 2258057.7 3794302.8 1892163.3 2796402.2 2395924.7 1061304.4 2021944.3 2513471.6 1816847.7 1653408.4 2747874.2 2240370.5 2138268.3 2576217 2292792 2685838.2 1503354.5 2521928.3 1846178.6 2262277.6 1900819.9 1140170.2 1775375.1 0 0 5095766.8 2289811.5 2629960.6 1191659.2 2449918.9 1921792.8 1713736 2653787.2 1644283.7 2298809.5 2072847.5 1661274.6 2207015.8 2838118.1 2374133 1923551.2 1945797.4 1650447.6 2632552.8 1839903.5 2287461.8 2075631.5 2344943.6 1943773.2 2201706.8 1519322.6 1901429.1 2153542.7 1575557.4 2128974.3 2018753.5 1977460.8 1792403.6 2258803.5 2341971.8 2095932 1220042 1717049.2 2027880.9 2009061.9 2261131.6 1941258.6 2499215.1 2084500.9 1917280.5 3739453 3060317.6 0 696400.9 1099717.1 2019016.9 1899313.5 2150747.2 1167608 2500874.1 2703579.4 2228385.2 1875599.8 2566421.6 2191871.1 1962331.6 2680809 2470226.2 2231175.9 1729909.9 2518058.1 1917889 2971957.8 2037895.7 2083066.6 2224675.2 1778998.1 1648394 2109425.6 2400148.5 2289735.4 1734910.1 1972456.5 2048791.3 2342494.5 2136864.6 1773761.9 2015804.2 2185422.4 1823450.3 1851108.6 2503515.2 1597134.4 2060173.8 2020641.4 2499633.6 1831903.5 2587899.2 1995674.2 2366305.8 3117786.3 1353643.9 5562152.2 4917118.9 1907627.4 2493632.9 1726845.3 2086840.5 2235411.7 2325194.7 2325962.5 2177368.8 1770067.9 2364615.8 1908229.4 1846819.2 1672417.5 1833512.8 1699990.2 2052857.7 1636613.5 2148601.5 2288951.1 2666245.6 2240194.2 1597806.8 3492542 1960330.2 2003576.6 2112148.5 1847331 2732715.5 2057492.6 2121514.4 1875466.2 1812971.7 2104021 2046668.8 585633.2 1937657.6 1850140 1810202 1823821 1929582.4 2006035 2096983.5 2449664.8 4619855.9 2032498.5 1706474.4 2157538.8 309.8963_31.1 - - - - - 309.8963 31.1 4 309.9195_25.2 3570260.9 5579416.7 3665847.4 6011575.3 4256730.4 2010697.5 4730182.5 1917835.6 3636041.7 4207960.1 3888096.9 1999597.9 2029191.4 1733489.7 4679731.4 2176242.9 2755646.1 2082310.7 3238786 2675885.1 2914721.1 2185128.4 3290911.6 4750037.6 3281980.4 5037154.4 2038162.9 2785741.9 1406488.4 2296022.9 4356433.3 3074418.2 2079531.1 2479014.4 712907.4 2257644.2 1487517.5 3082874.6 5917986.2 2806882.5 1601268.6 1951789.3 1725896 2419615.1 3340785.7 4380789.1 4837606.7 3856033 1600418.4 2532896.6 3593593.6 0 1133246.5 1154492.9 4331674.2 4193446.1 2652859.3 2313597.7 3516360.2 7284422.8 2247247.8 6981096.7 3902553.5 2451226.7 5126177.9 3611692.3 2380648.1 2796106.8 2086422.2 3013180.9 3225037.3 2905764.5 3348291.3 4393266.2 1157607.6 1357350.5 1904045.8 3192432.5 2967013 3084703.3 1787274.4 3748470.2 5387773.3 3516122 3175802.2 1860749.7 2149817.9 2878991.4 3376212.4 4473887.2 3490168.3 2788542.5 1996419.7 2577934.9 2724378.1 3033043.4 2845114.8 2337477.5 3346668.8 0 0 2042832 1421998.2 3713458.8 2385354.6 1936041.7 6179828.6 1446397.9 3939158.5 3504160.6 2683305.9 3600924 4283990.3 2563557.3 2554617.7 2071356.2 3017084.8 2441884.8 2765977.8 1492920.9 2274255 2580003.5 2459249.3 3130288.1 3219167.7 3358025.2 1345063.6 2777968.9 2089945.4 6028657.2 2610362 4371223.7 2186107.3 3611637.6 3384133.3 3667763.6 5487445.1 2236956.1 1451532.3 3170698.2 4373598.5 4493379.2 3588377 2068184.1 2796778.3 2359219.5 6647661.5 2948263.6 2092525.1 2299667.9 2568664.9 1776359.2 2100610.6 2507026.2 2573836.9 2936484.3 3158356.1 2986063.6 2703983.2 2594161.9 3118508.3 2866858.3 2469591.4 4606459.5 3195217.1 7174949.8 2580986.9 2633252.1 1742331.2 2066282.3 3906605.7 2363067.5 3216470.6 872958.8 2157470.7 3518235 3755441.2 3269953 2729868.3 3987170.9 5847776 1989383 3174467.7 5274483.8 3705373.6 3305822.2 4517545.2 3936628.9 3968517.5 2644876.8 2616918.1 1449321.7 3502663.2 2693115.2 2933306.2 5899790.2 1807938.5 1807447.1 1576970.2 2959440.2 1244957.7 1547494.4 1807507.2 3940819.4 5082460.7 3170716.2 1961087.3 5530601.5 3637388.6 1868867.2 3559473.7 5365751.1 2468774.1 4701016.5 1581051.5 4227547.4 2194473.2 4450375.6 2783889.7 3036337.8 2681673.7 3036559 1491898.8 1465410.8 4576022 1951755.2 4222979.7 3591136.5 1437589 2530492.6 3066562.1 4075899.1 2448096.3 4789580.2 5456142.5 3136728.7 4946599.3 3942005.6 3138230.7 2810662.7 1565623.5 1539357 2770324 3250918.5 2381496.4 1029470.6 3026107.8 309.9195_25.2 - - - - - 309.9195 25.2 4 310.0051_24.8 5341128.5 1181007.9 3310087.6 2926079.4 2650856.8 3836389.8 5656169.6 1691808.2 1578557.7 1871204 2602272.8 2438843.9 1724668.3 2227031.1 3340337.4 3250198.9 2864663.5 3923698.2 1623971.5 2041763.4 1701111.3 1820002.6 4372819 4499375 3611966.4 3680513.1 1397755.5 3483670 2469863.2 6262191.2 2764091.1 2057299.5 2514917.4 2964225.7 2742257.3 6647307.3 4920733.2 5617734.3 3598157.6 1912201.2 6941573.1 1820258.4 3293037.2 3792575.7 1430845.7 2415009.7 5686668.5 5416188.3 1647647.4 1190754.4 5463878.6 3232082.8 1645124 1226842.2 4703946.1 6095690.5 1893707.4 2296239.5 3005577 3028056.8 2863540.6 2608949.9 2986220.5 4491989.5 2503171.4 2148983.4 3427119.3 1560368 1776080 6994244.9 3150823.6 2486589.2 1809545.3 4165556.7 1361591.2 1558208.6 3739063.5 3753349.5 1957874.3 3802057.6 2606286.8 2521200 2804631 1628081.7 3285574.4 1945212 3162836.9 1776171.2 2203348.6 5237523.3 5162005.2 7753936.6 4645879.1 3367159.2 3056887.1 7649167.5 3703124.8 2897477.4 4281579.9 1216647.4 598967 3375545.9 3310254.1 2938239.6 5650690.9 5574124.4 2167597.3 3469444.1 5113266 1861643.2 1998862.2 2763149.8 4749744.4 3046428.1 1796133.2 2780162.2 5114861.3 4240313.7 1652954.1 3481057.6 6036140 2611124.6 3762175.9 1440219.8 2266854.4 2225527.4 1504369.6 1481269.8 3521834.4 1763107.8 2197002.1 6886179.3 2323723.7 2054426.3 2966711.7 3977268.4 3379512.1 0 6341247 5417412 3636988.2 4176345.1 3488655.4 2619494.2 3040194.3 2410530.7 576025.9 5916101.5 1040545.8 1867975.2 2917240 4286842.6 2222158.8 3731319.5 3326915.1 5840490.2 3902855.6 5157902.8 2630536.1 2190422.1 2532300.7 2014460.1 2038452.3 6529849.9 2519894.4 2319565.7 4671051.9 3363384.1 2872607.6 7537679.2 6534275.8 3752658.3 1757986.5 1636893 1553967.6 4964406.6 2319092.3 2386113.9 2572251.9 2125159.5 2296006.9 2372175.2 4598531.5 6727290.1 2291724.4 2576991.5 1699061 6499136.4 2561194.6 3245506.3 2678344.1 2219797.2 2618762.9 2649118.4 2540439.4 1291701.9 2785668.8 3507570.6 1496705.4 3943148.9 2441959.4 2197123.8 2162124.8 9330477.6 4144431.6 0 2171633.4 2593377.8 4759509.3 2072737.4 2425354.5 8041421.8 3609808.9 3210862.2 1645250.3 2017576.6 2104140.3 2888279.5 1752788.7 2767033.6 3868003.2 2111041 4118146.5 1434605.5 3559023.5 2924270.6 2061259.5 2690716 3087242 3214734.5 2930823.6 3473313.5 2614385.6 4548487 0 4132625 2704092.7 2572629.1 5252522 2032689.7 2153384.2 2236613.8 5715345.8 2767917.3 4170880.5 1026946.1 4893048.6 310.0051_24.8 C07342 Quinethazone M+Na-2H Unique InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N 310.0051 24.8 4 310.0798_28.1 1053517.9 0 0 1527246.8 0 0 0 0 541959.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265168.4 0 0 0 0 0 0 0 0 174618.3 0 0 2346312.7 0 0 0 0 437879.6 0 0 0 0 0 0 0 0 632806.7 0 0 0 0 0 0 0 0 0 0 381252.3 589332.8 0 0 0 0 397081.5 473950.2 0 0 436092.9 0 0 0 0 0 0 576977.7 373944 350036.7 784509.9 576267.8 645522.4 0 0 988489.4 0 0 1142191.6 0 333162.1 466626.9 0 332795.4 0 0 0 498401.2 762234.2 0 0 0 0 2016019.9 328939.7 0 0 0 0 0 0 0 0 441408.4 1859439 0 4727283 0 0 0 0 1095896.1 0 0 0 0 0 550549.3 296036.7 408214.6 0 0 488499.3 0 0 0 0 0 401923.6 0 0 0 0 0 0 0 1517496.2 0 0 0 568436.1 497846 0 0 0 0 0 0 0 0 0 2732836.5 0 0 0 104832 0 0 2699.5 0 0 0 0 0 440526.7 0 295640.1 0 0 22261.9 0 0 0 0 296548.1 0 0 0 0 0 2375335.4 0 0 659491.4 0 0 542819.1 592752.6 0 0 0 0 4696913.3 0 65075.2 5176475.7 128918.8 0 0 254977.6 57799.6 245767.7 89687.2 0 0 66594.7 246713.8 0 0 0 0 379518.7 782247.2 0 241228 557398.2 227136.4 40848.5 0 99886.8 0 0 0 84701.1 0 0 0 59364.7 205296.6 0 0 267259.1 0 0 0 0 0 310.0798_28.1 C14568 Bromobutide;Sumiherb;2-Bromo-33-dimethyl-N-(1-methyl-1-phenylethyl)butanamide;(RS)-2-Bromo-N-(alphaalpha-dimethylbenzyl)-33-dimethylbutyramide M-H Unique NA 310.0798 28.1 3 310.0977_175.9 238463.8 415130.8 348638.9 374548.5 0 114363.5 122585.7 146868.2 142838.9 126702.7 128629.4 152907.6 158964.1 190952.6 178612.6 190994.5 194848 197563.9 208926.1 170365.3 214684.6 250775.2 238144.2 191962.5 247635.4 348653 401666.2 236998.8 235692.1 246839.4 262094.9 281552 270403.9 255348.9 463156.1 261607.8 265527.3 290221.2 311288.6 249472.2 217570.1 301251.2 319859.6 155907.6 139051.6 216644.4 171788.6 148877.8 379648.5 420650.8 174475.7 270752.1 366899.5 347841.2 106157.8 99191.6 131589.8 175740.5 135917.8 143599.5 149930.1 115982.4 146176.3 386846.4 0 299320.5 221344.3 219341.5 144391.2 202079.2 207594.7 243514.9 211949.7 205237.4 395379.9 324907.7 195354.4 184789.4 218773.2 225339.2 184007.8 211775.6 293327.5 279294.5 240624.3 223917.1 229329.8 257866.1 274000 222512.1 391274.1 267342.7 411460.4 302970.1 220284 271693 250253.2 403213.4 371768.1 315473.1 309986.2 312301.6 294283.9 189228.5 149971.8 140137.4 150907.5 142253.6 140594.7 0 152731.2 150516.1 140341.2 195446.5 191650.2 0 160797.4 172972 209199.8 188872.2 198640.3 201033.2 188348.7 320455.1 214231.6 0 282128.9 216729 273230.5 200101.6 217683.9 210363 250739.4 194470.6 194214.8 591347.3 382089.9 0 321955.3 138360.1 247805.3 337614 251419 282397.8 434658.1 270498.7 319519.1 330042 179821.8 63469.5 0 140384.9 187863.5 0 376303.8 190356.1 189615 125352.8 175295.6 207122.8 152912.2 172019.4 178057.7 210466.9 231445.9 418534.8 197316.6 274905.4 256746.6 222054.7 271437.9 237700 247107 104464 169757 535169.6 249426 306481.7 249847.5 219927.5 257360.5 308654.5 288291.1 342845.5 239047.4 309974.8 374008 254066.5 233036.5 264071.7 272502.3 343311.9 280418.6 335641.5 379126.1 374016.4 343852.9 343702.2 74895.7 368457.4 374682.5 361137.9 43313.4 0 0 0 0 0 0 101572.1 111413 121991.3 155034.7 130812.8 153049.3 0 114311.8 0 252688.6 196247.2 0 215100.4 379395.8 357608.7 177531.4 190956 183034.1 211579.7 244950.8 223123.4 255037.3 222222.4 299344 245936.9 0 235476 280346.2 331221.3 265797.1 306591.5 291678.4 225051 342027 303056.3 356846.2 268001.4 292935.9 310.0977_175.9 C11569 22-(1-Phenyl-1H-124-triazole-35-diyl)bis-phenol M-H2O-H Unique NA 310.0977 175.9 4 310.1371_53.3 731075.8 414486.8 298993.7 227315.7 189271.5 822199.7 523536.6 538869.7 1027458.7 620105.1 504584.5 787304.3 68723.6 384665 85596.7 688041.2 651416.2 332065.3 199668.3 737188.8 683172.6 1118421.1 448407.7 891717.7 312310.1 319127.6 321785.9 0 1223056.6 509295.4 808235.2 588706.9 1574821.5 548070.5 1030934.4 1404598.5 941777.5 247709.2 313270.8 163589.5 730255.1 814794.2 54948.1 607624.9 483668 898988.2 817541.2 201372 255474.7 212402.6 508319.2 372391 315126.5 471842.6 168211.6 0 380142.1 378529.7 229926.3 875426.6 485551.5 466344.1 128715.4 187062.5 0 1031657.5 1137972 800909.9 219186 514396.5 446070.5 557494.4 772786.4 0 308231.8 261637.8 640049.2 546594 539226.5 236673.2 1975828.2 260214.6 518447.1 223296.6 587905.3 990868.9 569293.3 487107.5 858556.5 473791.9 1055163.4 1901538.7 737737.7 0 230099.5 552226.4 705844.5 346548.4 304215.2 427197.3 392572.6 353338.2 370301.4 381374.4 506666.5 475362.5 1294801.3 389305.2 595775.4 479438.7 522353.6 216198.9 597563.1 258593.5 933641.1 0 519870.5 479906.8 410522.3 853833 354394.8 489694.1 474838.2 381908.3 518687.1 296881.6 445701.2 389307.4 723588.2 450750.2 301591.4 0 797539.6 270947.8 295593.3 0 1086372.4 0 823828.4 553892.6 956374.4 215817.3 319816.2 533156 1139447.5 0 414438.2 446162.6 2559023.2 456196.8 495218.3 267658.4 452942.2 426469.1 1955486.9 170474.1 618946.3 384408.6 167573.7 492495.6 137706 1029126.6 530907.4 1227546.2 867400.1 341671.6 1069604.1 952288.7 695316 672469.7 1042875.4 764533.9 136712.1 465624.5 310340.1 74772.2 621336.5 389212.7 140418.2 608409.6 675024.2 128298.4 948559.6 76337.1 759466.5 144366.1 668808.3 846065.7 113053.5 220620.2 777308.4 122256.6 1096072.9 942585.3 502488.1 569652.8 643700.2 582851.5 469978.5 358432 285692.4 350713.6 206136.8 551742.4 269242 204550.8 970030.5 577249.1 0 874260.4 1589597.8 1527713.2 1339156.9 0 816929.1 306502.9 0 0 317766.7 264750.6 1344807.8 819598.1 329317.4 284437.7 511919.3 0 746071.7 816747.6 0 0 209812.7 185677.6 321796.7 0 0 267463.1 1117274.1 140812.6 936034.2 550827.2 854981.2 335814.8 488510 288150.5 255937 375574.5 363842.5 310.1371_53.3 C06931 Cyclobenzaprine M+Cl Unique InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N 310.1371 53.3 4 310.1509_23.2 4236465.1 2451088.4 2708498.5 3112158.1 14132272.4 5450930.6 8756335.8 15240158.4 7361784.8 5992021.4 11159477.8 9221755.7 5596086.2 10386434.3 10614174.9 6732898.7 8535230.7 7246514.5 2940282.6 5227863 8995382.5 13410231.1 9162787.8 7632122.2 3669807.1 2854630.2 3294693.6 7559787.2 9039463 5763212.5 8863822.1 10515929.9 4099980.5 10273598.3 13324229.5 5062244.5 4742464.8 3941375.8 12685111.6 4306765.2 2375752.9 4179616 5053724 5314028.8 7803845.6 8406623 4304936.2 6225046.7 2915757.1 3282831.1 3256983.4 2711204.9 4181926.4 4104184 5264875.2 4260650.1 7063301.8 5445234.8 7040375.2 13540786.1 8394313.6 20685952.6 6756027.7 11380726.8 12419585.7 9341688.8 5708772.8 12745304.7 4589910.8 4767012.7 12552900.9 3836814.7 5584862.3 6460701.3 3510260.6 4011436.1 5963919.7 10510602.8 5156846.7 6890551.1 4419001.3 11740924.2 7052848.4 9451627.5 9822667.4 7057508.9 5611677.8 7187142.8 8015339.2 5351108.9 8970020.2 3233012.6 6261283.8 7580839.7 5017226.7 6759408 5332662 2921564.8 2522751.6 2445616.1 2163314.1 2485370 2240012.4 6421999.1 2647159.5 4159709 6938548.7 5132007.9 4181941.4 10292929.4 9059798.1 7264895 6526882.4 7496758.3 7673450 7621505.4 4597914.1 11669326.8 8949290.5 4178147.5 7628430.6 8244458.6 5672894.2 2440295.5 5718035.5 6750508.7 3682717.1 8055447.7 9957970.8 14468613.6 6471661.4 8415942.3 4712694.7 3591904.9 3294200.2 10434052.9 13772241.3 4256324.6 7464018.2 4205254.6 13256777.2 5809815.8 9181348.2 3716116 10431888.1 17187057.8 5842670.8 6296453.4 3482937.7 966757.5 3467947.5 2205842 15230760.3 7333601.8 11451569.4 8774999 3989414.5 9838093.9 4489462.3 3772030.3 6618245.4 7744163.9 4993476.3 4846168.8 5267145.5 12379245.3 5038972.2 3733126.9 11544974.4 7700696.2 8247322.4 3326146.1 10587814 3642668.4 1039695.5 8203510.4 4113989 9234783 8401498.4 8785896.2 6425943.3 6355199.7 4915348.5 7137973.8 10153410.5 5697214.8 12451317.9 3228894 14166601.7 7235741.9 7487316.8 10431547.6 7217189.3 6684231.1 7266904.5 10636194.7 3566724.3 3627047.3 1394124.6 2535100.4 3194212.2 2670921 4721458.1 10046029.1 11162452.4 7754831.1 14572799.6 11817323.9 8501284.4 4146723.8 6078776.2 7864324.5 3815200.1 9816044.8 9489252 9580773 5809103.9 8228711.1 4448323.1 8441965.7 5045043.6 11214598.7 3268600.5 3655967 6496502.1 12476216.9 13188109 11610122.4 7975922.4 5546002.4 10383752.4 5816644.4 5827580.2 4479609.2 2656328.3 4717227.5 5453710.8 15611807 4416321.9 5853633.7 4718167.6 6897867.6 5926858.3 3025044 2867824.3 3754062.9 2065244.4 310.1509_23.2 - - - - - 310.1509 23.2 4 310.1764_23.1 0 1709469.9 1740273.5 0 1705682.4 3926345.9 8838187.9 19112620.6 0 0 0 5004228.2 0 1706383.8 17465264.8 0 1708261.7 1706348.6 0 0 0 0 0 0 1711763.1 1706099.6 0 0 1712230.4 0 8394456.5 0 0 0 1706234.1 1709670.5 0 1719022.4 0 0 1843027.2 7037469.9 0 0 6653497.1 1884670.3 0 4703566.5 0 0 4299066.6 0 0 748353.9 8660788.7 300037.1 7402006.3 0 6526462.4 15214146.3 561963.6 0 4925614.4 13244069.2 20716920.6 0 0 305229.3 7889013.8 301457.6 302200.5 1417720.9 8031699.4 3126736 299616.2 0 4732143.4 13700461.1 3056767.1 299736.1 1702658 0 346661.7 9788487.9 0 7155275.3 3253290 0 0 5710223.8 1069569.3 2663924.2 0 7666294.5 3596593.3 0 301898.5 0 331563.3 0 5042526.2 3363537 3269232.2 0 2674380 0 0 0 0 14822471 5894211.1 0 0 7941325.9 0 8105574.2 1205879.2 0 2278214.4 0 6361378.2 20770832.1 2322202.6 1497429.3 0 0 4306339.6 0 0 0 8324302.8 0 2037022.2 0 0 0 12215547.2 0 7059068.3 0 0 4526695.7 2034253.2 5977400.8 0 0 0 0 0 0 0 0 0 10830624.8 5810926.8 8038153.8 6352166.5 11860718.4 5208704.7 5160221.1 0 0 0 4147371.9 0 0 0 3023058.1 0 12149066.6 0 0 0 5671654.9 880614.3 0 1705718.6 6351153.9 0 0 0 4620672.2 0 0 0 7987842.1 0 0 0 0 3048036 16703028.5 0 0 0 8966482.3 1845635.6 0 2103813 0 1737841.3 5812019.7 1169856.4 10685586.4 0 0 14312888.1 8241503.1 0 0 2277665.9 0 0 16658663.9 0 3536878.9 0 10460214.5 5805074.6 0 0 0 657688.8 2257348.7 0 0 0 0 0 0 0 0 0 0 1867303.4 6395888.8 0 0 0 2308006.9 0 0 0 743912.2 0 0 0 310.1764_23.1 - - - - - 310.1764 23.1 4 310.1774_167.7 0 5320304.3 3085927.4 3190726.5 1089115.6 506621.1 0 0 0 0 0 241852.8 0 2631114.3 757650.3 0 0 574848.8 0 0 0 0 0 0 341161.4 483309.2 446822 0 590989 0 0 0 0 0 0 723964.2 0 0 0 0 30127.2 0 0 0 0 154820.6 0 467103.5 257017.2 269859.7 1058835.8 62590.4 382155.6 365311.6 178842.4 247359 148168.8 361943.6 0 0 527737.4 227401.8 127163.8 16932338.5 0 72494.8 294680.3 54690.2 135894.3 140230 436272.8 110436.8 0 172117.7 381380.9 366322.5 200793.9 240460.9 125396.7 855141.2 176099.4 655311.4 389536.8 154840 95396.1 0 115489 0 0 0 88059 106986 0 76042.8 142177.8 0 1214162.7 352382.1 345579.7 174183.4 0 391791.4 418456.5 0 2085148.8 0 0 0 0 0 1855673.3 0 0 0 0 0 0 0 4766811.6 0 0 0 0 1091613.6 1518278.1 0 0 0 0 0 0 0 330967.5 0 221269.5 2602298 0 0 0 0 0 0 1047460 0 0 0 201503.1 208047.9 1044589.9 0 0 502485.7 424046.3 0 281209.3 1421616.1 0 0 0 589819.5 0 0 495640.2 1076348.4 452616.3 285275 0 229533.4 402550.1 0 932701.2 172235.9 0 571238.9 748466.7 222707.2 1843297.7 395871.3 154747.4 728103.6 1194239 857224.2 0 207769.4 0 191205.8 269280.2 266653.4 0 385663.9 340388.4 0 194859.2 184122.5 0 859472.2 798478.2 587336.2 1032339.8 2367741.2 288205.8 0 567984.6 1181665.8 0 0 0 1809123.6 0 0 1423717.9 0 408811.8 0 0 1107685.3 0 534990.9 332755.8 0 0 0 319348.3 323508.1 0 0 0 429759 0 0 0 0 0 347013.1 204086.1 0 778762.6 482641.8 344819.1 394506.8 14484.9 0 124166.6 288750.9 314979.6 136232.5 178469.2 310.1774_167.7 - - - - - 310.1774 167.7 4 310.1837_295.3 11379.2 1285881.3 2268.4 0 78037.3 0 0 0 86541.2 313468.7 0 43831.4 0 0 45770.7 0 0 71048.3 97781.8 122686.7 286275.4 0 0 58753.8 17671.6 19172.4 308791.3 0 0 0 0 0 48057.8 928562 0 637177.1 80748.4 111456.4 0 75197.5 0 116108.9 338431.6 0 292395.1 0 0 0 0 0 0 0 0 0 0 0 218545.7 93835.4 0 0 0 0 0 0 0 0 0 0 140589.3 130837.6 0 0 0 1030624 0 0 0 0 45154.2 121277.1 0 69805.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657516.3 266229.9 0 0 0 0 0 0 0 0 0 0 25915.5 0 0 0 0 0 0 0 101951.3 0 0 0 177636.9 0 0 0 68049.6 0 0 0 0 0 71220.8 262449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1837_295.3 C08708;C14174;C15062 Spiradine A;6-Hydroxyhetisan-11-one;Allocain-S;17beta-Hydroxy-3-methoxyestra-135(10)-triene-17-carbonitrile M-H;M-H;M-H Multiple NA;NA;NA 310.1837 295.3 3;3;3 310.2104_87.7 0 382752.3 900051.7 714896.3 0 0 0 0 120224.5 0 677687.9 0 0 58443.1 0 0 0 0 143080.6 0 76305.1 0 0 0 0 653800.4 414181.3 171908.6 137910.8 509424.3 0 0 585450.4 47477.4 44164.3 559946.2 0 0 0 0 102630.9 0 0 0 112836 117125.5 0 0 577413.8 613003.3 358193.7 651160.7 585759.9 751423.3 0 0 0 0 133865 0 0 391373.8 0 0 0 0 210194 65598.7 156590.9 110150.2 538261.3 77565.7 160139.6 57449.3 702407.1 723848.3 0 0 89499.3 117781.1 640113.5 0 117506.5 0 88061.2 145081.8 226631.5 0 0 0 356467.6 0 391444.5 0 69082.4 0 199545.6 851461.6 600083.5 574622.4 717182.5 569149.6 898488.6 0 0 0 0 0 181426.2 0 113392.6 0 0 0 0 0 0 0 108490.3 217391.8 134885.2 0 0 697855.7 0 0 0 0 111897.8 0 0 0 0 150282 0 163179.5 0 0 198526.7 0 0 0 128514.8 0 0 149721.4 699560.4 734347.2 283013.3 350850.7 684667.8 683278.6 31337.7 0 221991.9 0 0 0 0 0 0 0 0 0 0 0 105578.5 133915.6 115606.6 0 0 0 0 587298.8 405435 7064.1 0 0 0 0 204109.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628785.5 743181.1 248081.3 344368.8 705171.6 684637.3 0 267682.7 0 0 143223 185670.1 235146.2 0 210267 298108.1 0 118240.5 0 159798.5 105725.5 0 129931 0 0 0 622599.2 724225.5 229502.8 0 171209.6 0 0 0 101261 0 0 0 0 0 0 0 169808.2 0 0 0 0 0 564461.6 850517.8 0 310.2104_87.7 - - - - - 310.2104 87.7 4 310.2384_166.2 120608.5 603099.8 397762.1 395888.7 641019.8 111673.1 786844.9 668856.5 732096.8 558369.6 1042914.7 450769.6 92311.6 470580.9 764490.2 477464.9 361349.5 900981.5 779528.7 643985.6 865029.3 543044.3 804491.3 881810.5 689052.9 407686.9 1132530.7 537267.6 536448.9 1068540.6 397175.1 445361.3 1544427.8 844696.3 923988.8 1160689.1 990868.1 609145 632107.7 384444.3 384833.2 510826.7 506414.8 529747.7 455882.1 120767.8 562703.1 449079.6 367475.6 275393.3 787214.2 500247 603557.3 511470.5 445778.5 520120.2 458328.2 408161.5 948426.6 527756.9 761494 1234146.6 432428.9 551285.7 798560.4 384673.8 534981.4 348304.1 704505.2 1648690.2 1088523.1 1012323.2 641956.2 711263.1 315856.7 374388.7 652559.5 706326.9 437797 866246 638219.8 1186284.7 460852.5 9569.7 457323.4 494236 446074.3 437798.1 572562.7 601772.1 784796.1 1191864.8 732562.6 470713.6 35924.8 464002.6 645693.6 376793.1 370515.5 633453.8 1418072.7 404297 399934.5 392717.8 271998.4 144905.2 607728.4 509467.8 848248.8 849919.3 284455.4 639206.8 390260.4 717937.3 814123 604170.4 558760.7 665596 587153.4 418417.3 503424.1 867754.1 1440984.7 697993 585972.2 288992.1 1099031.4 1126521.3 470625.4 739925.2 520867.7 1291345.5 236386.5 505878.4 524388.7 872660.5 704972.3 0 473817.6 899915.2 683690 690962.1 512393.3 128159 846866.5 226921.7 439210.1 373379.6 434846.4 1037928.4 418494 439866.7 163376.7 354759.4 1426602.9 645337.9 685636.9 898386.2 707055.5 717110 573371.1 511743.6 1161730.2 617460.6 632032.4 407615.9 807051.3 606914.8 468813.7 670649.4 549779.3 660393.7 569254.8 433130.6 375224.2 769136.4 1546204.2 675730.5 479480.8 169902.1 517382.1 184780.6 599266.3 807209.2 552203.5 307329.4 1036664.1 867983.8 354676.4 626187.9 372640.2 255179.6 274390.2 650713 824545.4 145158.3 529537.8 472092.6 1113127.4 829324.9 478985.1 429291.7 395895.4 311030.6 572564.9 381525 455719.6 622626.2 1392534 721298.8 318715.1 360146.9 0 522830.3 383470.7 594378.2 1849954.3 701168.9 429092.2 591639.5 625563 473132.9 429128.4 449352.6 266075.6 968844.7 731233.9 415739.1 411290.4 375838.3 736228.1 433739.9 510569.4 420813.3 0 649997.6 460746.6 903589.1 1138353.6 880791.6 658134.6 805918.7 0 461107.1 472003.4 998764.2 460062.9 310.2384_166.2 - - - - - 310.2384 166.2 4 310.2832_293.6 26747835 18398677.2 25017798.9 24284015.2 31478963.6 19892734.3 15563660.6 17745076.9 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53057013.2 51223824.5 15580998.6 36270392.2 34753334.5 15001973.1 15437724 24573320 25696535.8 53586559.1 53877665.7 19784143.1 37364350.3 39937498.5 27516747.3 20525923.1 22195603.7 24497235.9 35010271 45296640.8 17446825.5 29568970.3 29146450.5 59035330.7 51398536.6 24854750.2 22204681.3 71329614.9 34987936.4 23019775.4 23785439.9 51960546.7 35330021.6 48347260.9 21375080.8 40411091.5 29702194.1 69349998.2 39583419.3 26596254 32657886.1 4219495.3 34476196.8 6331669 56612147.9 32138913 33387289.3 736980.7 29862394.9 34490172.5 25468539.9 24368121.6 16367296.6 19361006.6 310.2832_293.6 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M_[-0];M_[-0] Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 310.2832 293.6 2;2 310.3826_295.1 315948.2 0 332310.4 323071.2 481993.6 216979.2 1916192.7 195804.7 511341.7 1218351.8 690953.2 434304 330106.4 1416734.5 416767.3 352599.7 244697.2 451329.8 742731.1 610086.3 1469994.1 455345.3 0 421721.3 429973.8 330097.1 312421.7 504857.7 484686.8 502780.5 312533.4 0 417886.8 923583.8 0 359176.9 478039.5 378932.1 0 595891.1 0 522550.4 793737.2 418499.5 842948.9 0 328343.8 0 0 281539.7 0 0 664115 464522.3 0 1852717.6 371468.7 283760.5 0 225205.7 748297 278960.1 0 0 0 1089749.2 0 0 289082.6 315937.8 1810515.1 861917.3 201271.5 209482.8 525419.3 0 0 743007.4 308460.8 297342.3 1613487.3 217749.2 0 185305 339533.4 0 0 0 0 252491.4 0 230738.4 0 201795.1 245281.5 1136207.5 723921.7 307210.9 181808.8 908458.6 0 166375.9 0 0 583608.6 383835 1031864.6 202971.7 454334.9 362274.8 1645362.3 304931.7 1117033.3 0 493907.7 0 207944.4 277230.3 232722.9 225062.7 0 286238.5 0 1562529.9 242722 316617.5 0 0 958808.4 249670.8 0 335239.6 213353.2 1481327.1 0 0 0 0 243635.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1325333.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235537.3 0 0 304447.7 0 0 0 258178.6 0 0 0 0 0 1199582.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.3826_295.1 - - - - - 310.3826 295.1 4 310.7778_23.3 0 6318530.7 3029119.1 3245686.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3426468.9 3354572 1801045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3328005.5 3601346.9 5060183 6084421.9 3240978 3126524.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3482568.2 3233366.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033072.6 0 0 0 0 2862157.2 2692950.5 6042004.6 5646842.1 2658776.4 2632235.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2982030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3614856.1 4515540.6 6836596.5 5046595.4 3104160.6 2764439.1 0 0 0 0 0 0 864015.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513783.3 3789879.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4949389.8 4809569.1 5273296 5307445.7 3792349.4 3693328.1 0 0 0 0 0 0 0 0 0 0 1155217.8 0 0 0 0 0 0 0 0 0 3198300 3338136 0 0 0 0 0 0 0 2616539.1 0 0 0 0 0 0 0 0 0 0 0 3945575.3 3267786.4 6335654.2 0 310.7778_23.3 - - - - - 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2357134.7 3481892.1 3517541.8 3840226.9 2817910.7 2729560.1 2649197 2754908.5 2909087.4 2537794.3 3896020.1 2063274.7 0 3117773.3 2180868 5194223.7 2559151.1 2160383.4 2977003.8 2883089.8 2527150.8 3316615.6 2660699.7 3064838.5 1992109.7 2546320.6 1936949.6 2684131.2 2589996.3 1978706.4 2170057.6 2994635.1 2019206.6 2627515.4 2762912.3 0 0 0 0 0 0 2361816.1 2280760.8 4334822.4 2100793.9 2330282.5 2100894 2378460.2 3759092.4 2670819.3 2548143.8 3192761.1 2760203 2100539.2 5074079.8 2608082.8 2555086.7 3265299.7 3024556.9 2766383.2 2245352.9 2774314.8 0 3862949.6 2434923.2 3579551.9 3643377.6 2978633.9 3896198 3515998.7 3049545.6 2243317.9 2232195.9 2458622 2477115.9 2785650.4 2247087.1 3143773.6 2939367.7 2357484.7 2641696 2126466.7 2769801.7 3093546.1 2889414.3 0 0 0 0 0 0 3316806.8 2897379.2 2604385.7 2838517.4 2951624.1 3245551.1 3266518.2 2462633.9 2906808.5 2479215.1 4860073 3013695.4 3582794.1 2676078.7 2829591.7 1993066.3 3871738 2819327.9 2616099.3 3288654 0 0 3343948.7 2916330.2 3121218.6 3147270.7 3283017.4 3162992.8 2308524.9 3910893.8 2663253.6 3031668.2 2724687.1 2387886.1 2407927.6 2393922.1 2498937.9 3183432.4 2998879.9 2646774.6 1725198.3 0 0 454555 2344146.6 310.789_35.7 - - - - - 310.789 35.7 4 310.8384_46.6 2178771.1 3843804.5 2952404.2 2808426.2 5909819.6 7825851.2 5915418.6 6200205.3 8035187.9 11237646.5 6569168.3 6151389.8 5717578 10086745.3 9309559.3 5936542.3 5156195.3 7421292.3 10135021.8 6618254.8 4685229.8 12594203.8 5467011.5 8531431.6 5058843 3032548.9 3026425 8028837.9 12449930.3 6658148.8 5813408.7 6759100.9 10851504.2 4643642.4 19594805 9715845.5 8619927.1 5231658.7 7756312.4 8460961.4 6537454.8 7011389.3 8519472.7 6153841.1 11994970.4 9698852.2 6880010.1 7017511.6 2830500.9 2629618.1 4761974.8 4097959.7 2576263.2 2458284.4 11111071.4 8369141.2 12622530.6 12334578.6 5773305.5 7735544.3 12363783.7 10350600 7888859.7 11796405.2 13561195.3 5809680.7 7528704.3 4095916.9 5972350.3 5587892.5 9557092.2 11541025.6 7593658.1 5354807.2 2668430.9 2676938.4 9518819.3 8286371.4 8006772.6 3423700 7247059.1 3218419.8 9772546.7 3563495.5 9511121.4 6751078 9014489.1 8884852.8 9127953.8 4596152.4 8651032.3 6762831.7 6416545.2 5446039.5 3699524.4 8564530.8 4165931.4 2517177.3 2281435.2 4298032.7 4468072.9 2702956.5 2533114.6 8850196.6 2608506.2 2550449.8 10228981.3 8250502.3 5354026 8736699.8 10297230.4 8261200.1 11209889.2 6074333.7 6845302.5 6393599.1 11369129.7 5958654.5 9303681.7 3059105.3 8105785.1 6444454 12459342.4 2441631 9009397.4 5387603.5 9690981.8 10815010.4 5678892.1 7578723.7 4454320.8 6642438.3 14801876.1 10093935.2 3982688.7 6143921.2 10027123.2 4708984.7 2761927.7 5354761 8257830.7 7983423.8 7381367.3 12587177.5 9843975.5 5817805.8 3366799 3382314.4 4063685.2 4801611.7 2873700.1 3262220.5 5645349 4305349.4 9434782.9 4388698.2 1967692.7 10433753.8 8887417.3 6568039.3 8962897.2 7037543.8 5343588.8 5298596.1 7340593.4 20016358.9 5136674.9 6343592.4 8145731.3 2176679.3 5038446.9 10278355.6 9088925.3 3169495.6 3451797.6 8566643.7 5620119.8 7080814.3 8773152 9619628.9 8977456.2 11478980.3 6386100.3 7396574.8 4466080.8 8239862.4 12580590.7 11360318.9 7543052.9 4129675.4 6655978.4 8275932.5 7493346.2 4924761.8 9632678.7 9474006.8 4587899 4366097.5 5101309.2 4910468.3 3570505.3 3611145 10814995.9 10068313 7040435.7 11465481.8 7911027.5 7955246.8 4563178.9 5818214.1 2485174.1 2542653 5550683.8 14659427.8 4390960.5 6042871.1 4913080.2 8317857.5 6380093 7140933.3 6971986.4 8045186.7 3456341.2 3270492.1 9100695.8 7911535.6 10607758.3 4519877.7 9731407.5 10170331.3 8175570.3 10416375.5 7456735.7 9862361 0 5935215.5 4997611.8 8817941.5 7594044.6 8082445.2 5204816.7 18005480.4 6504422.7 3678832.5 3505558.9 5220396.6 2871661.1 310.8384_46.6 - - - - - 310.8384 46.6 4 310.8777_117.6 1333000.4 4563182.4 1180509.7 2692709.9 2194713.2 3049313.7 4188686.2 1297401.5 3058730.4 3807579.3 2058390.4 1954784.5 2901861 2957832.6 1878314.9 3592428.3 3123846.7 3696260.2 2869891.3 3300198.6 2964388.3 3462784.7 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2076083.8 2402140.9 2302388.7 2974648.4 2234202 3878907.9 3857140.3 2387121.8 3607873.4 1908858.3 4025222.4 3133815.8 2210281.6 1617857.8 2674914.2 3386380.9 3024066.9 1466877.2 3127938.7 3691836.8 3559249.8 2693333.3 3339476.4 1670895.3 5616443 4559884.2 1682185.2 3431003.1 2981929.2 3721264.1 3651133.7 3339609 1253974.4 3740054.3 4304373.5 3463282.1 3142841.9 2007318.1 4471864 4335849.6 2984439.6 3045945.7 2718841.3 2155648.9 1969589.6 3095949.5 2391204.5 2495315.6 2026001.6 2536580.4 4437122.6 1923864.7 2048942.5 3415989.1 4034719.6 3292621.1 3908988.6 2581416.8 2932218.7 2992055.3 2840063.1 1441507 2880962.5 3878420.2 3221836.4 3107016.6 2507264.7 3272151.8 1508273.1 2141602.8 3676654.5 2963952.7 2528877.3 2921603.3 5237329.1 6430051.3 3062030 4575446.6 3675584.7 3537239.3 3550493.2 2850643 2676784.1 2206897.7 2342930.9 2544064.8 2584895.8 2238409.5 2824275.9 2446735.4 2452792.7 2496363.1 2477414.8 2406479.1 2237605.8 2199400.8 2737521.8 2750374.2 3058020.4 2602684.5 2450054.8 1966363.5 2533669.2 2969799.4 2804544.8 3281228.1 2959753.6 4683346.9 3023930.7 1780281.3 3035514.6 3580139.9 3300771.2 3142591.8 2242582.8 3388506.8 3435537.8 2881113.4 3345964.6 3108086.4 1973308.3 6063715.8 3387627.1 310.8777_117.6 - - - - - 310.8777 117.6 4 310.9322_25.5 2278661.4 8223423.3 7008393.3 6875691.5 3812536.7 0 3777263.1 1995545.9 3117027.7 2872472.4 4166917.4 97780.7 3262752.4 3246867.3 3801525.4 4403406.4 1699058.7 1384968.5 2894728.2 3378206.9 3461779.6 3027734.9 4353933.9 2083705 3099850.1 7780744.1 7126896.3 3016210.2 102850.9 3898639.3 3882108.6 4087011.3 4201510.2 3687832 3046926.7 2982190.9 3739519.3 2590953.5 2841174.5 4555657.5 3259943.5 3197234.9 4114988.2 2054562.7 2922930.3 0 0 1776119.2 6553894.3 4938756.9 8669736.2 8331979.1 9128164.2 8334379.6 3687883.2 3779829.8 1985562.5 2105068.9 1262144.2 2114494 1988245.6 2404463.8 2046172.6 3290087 2136497.7 2411052 1380871.1 3008046.8 1216462.6 1756752.1 3138975.6 3222307.1 4183454.9 2623255.3 7742636.1 6457205.6 3626099.1 2070889.3 3646833.8 2543463.1 2395393.2 1223944.6 2176999.3 4129010.6 3543135.1 3220507.7 4133219.6 3399744.9 3438291.2 3858755.6 3375339.9 4190373 3057048.1 4077400.9 3069792.6 3898437.6 2636289.2 7099186.4 5661321 7679670.3 9765651.1 6527081.8 7174592.7 3688260.8 1003463.6 1280534.5 3094594.4 0 1324749.2 3705703.4 916006 3413859.4 2431145.1 4046744.5 1340569.4 0 3044617.4 2539975.7 4172717.5 5070502.5 3679891.9 1883807.7 4059467.4 7127175.1 3768076.3 3737949.4 2320206.7 4106488.6 4054423.4 2592570.2 3644907.7 3212239.9 2890847.4 3136385.6 3988329.3 3926961.1 3546398.6 2417608.5 1549015.2 2895075.2 2710140 2928158.5 4289598.7 4134571.2 2151634.4 1962901.4 6163549.3 6477908.4 9027802.4 3756099.3 3011372.9 4835756.3 1179435.3 3396769.1 1037297.4 5612957.6 2762432.9 3511929.7 3290728.1 2926342.8 4901322.6 3480332.6 3685268.6 4814567.7 3441660 0 6532937.1 3107833.1 3765770.8 2062244.2 3454494.1 3449558.2 5315659.4 6741165.3 5882078 4607266.9 3974514.7 1788382 2532075.5 1905305.1 3091287.8 3728584.8 2176295.7 4807525.3 3029639.1 4386396.3 0 4604466.9 2333594.2 2928137.6 3083704.8 3579894.2 3200358.9 1853330.2 3736762.4 3975198.9 5706463.9 4197925.1 8007030.7 7991159.1 8285851.4 7743754.1 2743619.9 3466345.3 4160052.2 4104201.5 4211118.9 2498562.2 2354117.7 2287663.6 2314327.4 2487985.3 2183780.2 505981.2 3148184.4 3284640.3 2425179.5 3912895.9 2242257 2374117.1 2640132.7 0 9020289.2 8299289.6 1309344.9 582418.7 3478316.8 2952453.2 3257919.1 2700609.6 3355438.5 3124750.5 3569350.5 3698927.6 1693772.1 3594962.8 3439282.4 1908243.1 3224565.5 3491928.4 3480919.9 3835155.6 3135795.5 5446123.4 5856186.1 5215598.1 3620990.7 310.9322_25.5 C11702 Tienilic acid;Ticrynafen M-H2O-H Unique NA 310.9322 25.5 4 310.9689_40.4 0 0 1918749.2 1940703.8 738590.9 692564 696922 0 1211996.6 0 0 2406976.3 4316313.9 778928.1 716441 770442.5 260626.2 1627523.4 0 821808.1 640076.7 847761.9 514328.3 3915507.8 929154.8 2086996.9 3163230.2 1600956 898926.6 980740.5 1926363.8 1775323.8 637107.1 791174.8 2127411.6 0 0 578399.2 0 0 1558175.5 0 1006454.2 385353.7 0 600807.3 1537646.4 0 1328217.6 1904306.6 0 0 4212581 4148249.1 863543.9 645921.2 855658.1 893335.9 989784.9 959521.3 1183761.9 1544440.6 893304.8 777117.4 1230812.8 689735.7 906458 1017578.1 881874.9 1089396.9 1644628.2 889997.3 883613.4 1188092.5 4223771.3 3656550.1 1203902.4 1517601 780750.4 809806 1246814.7 1500966.5 1114837.8 710026.4 2275152.1 982206 930142.9 1093751.4 757513.2 481377.2 981388.1 1336221.4 1176675.9 833595.7 748454.2 691116.2 731850 2451565.2 2645328.7 3204029 0 3153781 3106986.2 1099679.1 1015396.5 1014705.9 774339 1115545.7 907911.5 845104.8 1024682.3 1016650.2 956789 653934.9 1487592.7 1048141 0 1148844.3 636289.5 885362.7 2440121.2 1196928.1 1086231.3 2445021 873578.8 651524.1 1601861.4 1112671.2 0 814384.7 1795448.5 1104296.5 1109995.6 1796227.3 1184519 1458061.9 667582.6 0 503199.2 780144.6 683794.3 1401691.6 600385.4 1548737.1 984485.7 911314.5 4901216.8 4698607.6 0 0 1959766.5 368939.1 3047187.7 0 1591155.4 3518526.3 0 0 0 864960.8 0 3411302.6 2025185.1 0 3519513.5 773284.8 994206.9 0 730564.6 898482.6 497540.5 844521.5 370347.1 1820725.2 664581.1 0 1497396.3 1573872.9 1281944.9 973344.1 2254277.3 717729.5 470988.4 276902.8 1748308.7 0 463513.8 0 1373327.9 1604428.5 330072.6 1043627.9 0 1552135.5 590126.6 804482 2414321.3 1512970.8 0 0 2846092 3040862.3 1616666.3 914408.4 731373.2 849021.5 2091823.9 1315647.6 2794687.1 1306785.5 1654568.4 1549763.6 1712157.4 2462436.8 1182416.1 1618664.2 1658036.4 1321556.3 693959.5 829844 843785.4 1813623.3 3897995.9 4070609.1 1867162.6 1639286.8 1761563.2 927744.8 914158.6 539168.5 1100152.2 557951.7 351912.2 210991.2 0 324448.6 570994.7 387183.6 0 521632.9 495268.1 210576.2 1222791.3 1885472.3 1766151.5 0 263374 310.9689_40.4 - - - - - 310.9689 40.4 4 311.0745_18.7 0 0 0 0 430149.4 0 0 97091.6 0 1011496.6 0 0 0 0 0 0 0 0 0 338604.3 0 0 0 0 0 0 0 96968.6 118294.5 0 0 218646.8 0 94920.9 136568.2 0 0 0 112432.1 0 0 94974.7 0 431162.2 296734.8 378509.6 0 0 0 0 0 0 0 0 114189 500088.5 112704.3 232389.7 113256.6 170065.9 250590.9 1087350.6 134445.9 142355.1 226702.8 282306.3 115616.9 119627.1 152813 176012.7 116430.6 254144.4 116977 145161.7 0 0 0 199507.3 166395.8 112738.6 140780.1 181565.1 404872.5 0 178347 103426.6 1109305.8 98943.3 128612.7 103010.7 143220.2 84570.4 180382.4 95423.5 0 119181.6 186393.8 0 0 0 0 0 0 164791.9 201412.1 80265.2 158599.1 124262.7 109174.3 456235.3 197927.5 202593.8 215511.9 181214.8 817554.6 167052.6 85654 88356.7 448392.3 95322.1 247581.5 141221.4 105886.3 0 65283.5 155968.3 737024.9 284609.4 613759.7 110627.8 0 0 88054.2 102965.7 0 0 60053.3 0 79103.1 0 228030.7 117522.8 72508.7 0 159029.6 290432.7 0 0 0 0 0 0 649021.3 0 136558.2 0 0 0 0 393858.8 0 100884.5 51130 0 0 458499.7 0 0 0 0 0 0 0 0 0 0 0 189745.9 0 262772.4 0 0 0 0 194307.3 349218 43488.8 0 132326.6 0 29291.7 209668.4 180076 0 104305.6 0 0 0 0 0 0 0 243291.4 131286.3 118938.9 173544.5 152189.4 208437.9 253905.9 0 163777.3 107031.8 277781.1 189284.1 159204.6 132316.5 197086.9 201717.1 195032.3 939352.7 187498.5 207865.9 1188965.5 0 213442.2 200465.7 127545.3 138214.5 0 305803.9 243003.1 162608.7 105986.1 96184 0 85782.4 96752.9 176363.5 0 150151.9 139509.3 75240 151474.4 0 0 0 0 311.0745_18.7 C18518 Diclocymet M-H Unique NA 311.0745 18.7 3 311.1218_145 0 303917.2 2033253.7 2090445.8 0 0 0 0 0 0 823085.6 0 0 0 0 0 0 0 988125.2 0 0 0 0 0 0 2171798.4 1520194 0 0 425225.8 0 0 408695.3 0 0 314486.4 0 0 0 0 0 0 0 0 0 0 0 0 1953275.8 1925104 332367.7 0 1125711.1 1886499.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1907058.6 1960484.7 0 0 0 0 0 0 0 0 0 0 1134676.8 0 0 0 0 0 0 0 0 0 0 1708864.2 1663416.2 0 223207.4 1730649.3 1732014.9 0 0 0 0 0 0 0 0 0 0 0 175877.5 0 0 0 0 0 0 0 0 1706159.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2037358.3 2100765 223848.7 49374.4 1793973.3 1414778.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1429916.4 1179914.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2024084.3 2005797.8 0 95860.1 1593749.1 1509673.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169684.3 1744982.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1736116.9 1638102.7 17514.9 0 311.1218_145 C06558;C11345;C15073;C17431;C18422 N-Ethylammelide;24-Dihydroxy-6-(N-ethyl)amino-135-triazine;124-Triazole-3-alanine;Triazolealanine;17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Kanokoside D;Pyributicarb 2M-H;2M-H;M-H2O-H;M-2H;M-H2O-H Multiple NA;NA;NA;NA;NA 311.1218 145 4;4;4;4;4 311.1352_186.1 563318.4 665810.8 661109.5 717590 709952.2 729956.4 719211.1 717051.9 752238 668881.2 656445 692292.2 682249.7 710609.2 751574.8 699767.2 695556.8 696157.5 725788.6 711369.2 666387.5 699228.6 717001 685516.1 715282.5 695587.7 630117 688784 636586.9 654720 722634.5 654961.4 699818.8 721780 738827.7 671470.5 738235.7 655165.8 754331.7 770988.8 800214.9 771948.4 790675.6 811250.8 769013.7 739068 781646.2 798127.3 785209.3 723466.5 704626.9 653261.1 648957 652567.9 702582.4 682943.1 728935.4 712609.2 736613.5 708326 718471.5 746541.3 693378.7 678227.1 731208.5 693576.5 693469.3 715288.1 709327.1 683396.8 714658.5 700423.3 712462.9 747689.1 660396.3 616544.5 792097.8 775217.3 740580.6 801261.1 718131.9 787391.5 782117.9 759249.3 733880.2 735129 613703.7 764588.8 749959 692892.8 704480.4 705845.9 778581.2 738540.9 759539.1 791777.8 559811.7 709067.4 665426.5 646774.1 685154.5 672854.8 630465.7 744714.6 674325.3 692098.4 680161.5 693355.9 713633.7 702187.3 724254.6 692878.4 656358 756960.2 731806.4 763375.7 667342 768871.5 718363.2 710354.8 740922.5 706890.8 764253.9 622447.2 736436.6 693935.6 765059.9 732996.1 711987 736202 694803 637956.8 680822.7 664467.8 721936.2 764446.6 733641.1 844390.3 712672.5 679796.9 694171.7 752747.9 715222.2 738896.9 637566.2 714883.3 738063.6 701026.5 726487.1 654378.6 705425.5 734663.4 701334.2 742067.3 703006 680849.4 735578.3 679899.1 708358.1 674585.1 669434.5 726485.6 696925.6 714786.5 630410 548182.4 731667.1 717573.9 693019.9 623825.3 679290.6 697097.2 726342 678944.2 665253.4 692141.2 617503.4 755579.1 755216.1 814534.4 710820.6 767075.1 768237.9 741392.1 726347.6 725089 777106.4 739085.2 795298.3 778109.7 745011.9 731306.1 779735.5 753853.3 716175.6 766876.8 721468.5 775320 770621 638053.9 667450.9 626243.5 664326.4 552861.5 690551.7 691526.7 728212.6 744851.3 721043.1 759951.4 750115.4 707175.8 724368.9 736629.5 725513.3 773391.3 787479.1 723198 727406.4 758745 731735.6 739283.5 692683.9 673508.9 680235.1 712851.8 718825.6 733918.8 700534.4 745805.4 756938.1 742481.1 735476.2 768489.6 914733.8 741866.7 709691.5 680344.7 727432.4 702916.9 708051.3 728381.4 726242.1 694321.7 681675.2 756381.9 713221.9 311.1352_186.1 C07322 Olanzapine M-H Unique InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N 311.1352 186.1 3 311.153_84.6 0 0 0 0 156274.3 0 4957777.1 55464.7 208393.8 269701 498409.4 1450711.9 0 67547.6 0 119105.9 0 48967.2 0 55126.1 100293.8 105114.8 76143 0 0 0 0 0 111751.9 247395.1 93279.8 108310.8 0 168158.8 11026488.7 0 182404.3 0 30928.4 94282.2 0 104969.1 219774.4 649218.5 178827.7 0 98747.6 0 0 0 0 0 0 0 300870.8 0 257750.1 872017.4 0 295209.8 221208.7 276808.9 0 0 192289.6 263665.7 0 247408.1 166095.3 428102 0 340049.7 357483.7 234486.9 0 0 0 213088.1 200658.2 214212.6 0 297332.6 385187.9 164779.3 165518.7 5976301 403744.4 0 7267247.4 0 162054.9 0 0 323379.3 292170.2 490691.8 533814.5 0 0 0 0 0 0 0 52175 0 0 0 0 0 6379972 28427.7 0 0 0 1504 10917 94670.1 0 138544.2 5118791.4 0 1602879.6 0 29363.8 0 38637.2 7062095.1 17492.7 0 10987005.9 0 3586.2 0 0 0 0 0 0 0 45679.3 13979.3 0 0 0 0 0 0 0 0 0 0 13357.9 8732756.2 29239.3 0 17987.3 0 0 0 0 4609523.6 59076.5 0 0 29119.2 0 0 0 4900017.7 11516.7 20027.6 0 0 0 3049.9 0 23959.4 29894.6 0 61564.2 0 10678566 0 30194 150944.5 0 0 0 0 0 0 0 3553.7 0 0 0 0 0 0 0 0 0 0 127466.4 52495.6 85951.5 3641612.4 8339526.7 0 0 650380.9 41656.9 106115.1 0 0 56459.9 0 1944087.4 0 0 4772.8 0 0 0 14945.5 12903.4 8719.8 0 0 0 0 170278.4 0 0 0 0 0 0 487383.5 0 0 7992833.9 0 0 0 0 311.153_84.6 C07230;C07774;C09856 Molindone;Azatadine;Carolinianine M+Cl;M+Na-2H;M+Cl Multiple InChIKey=KLPWJLBORRMFGK-UHFFFAOYSA-N;InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N;NA 311.153 84.6 4;4;4 311.1687_168.9 8537543.6 23596639.9 11191633.2 11674797 9831807.5 15761718.4 2796224.8 7095050.6 1104133.9 5182719.9 5590414.1 11294582.3 1283177 17328436.7 5088765.8 2174539.4 8414842.5 16459526.5 10371519.4 10943245.6 4250067.3 7157826.1 8820375 2175645 16589903.3 22957221.1 22515650.3 1823752.2 5114690.3 4111603 9145780.6 4210283.6 1747572.2 4387346.7 1854571.7 12988786.5 1769765.7 6975716 6468858.8 1509533 8429414.3 3348223.2 4253604.5 4048350.6 5837783.1 13300943 1301657 5310449.3 16235857.5 15384936.3 4367246.7 393590.7 6083807 7543617.9 39612 7761204.4 4581467.9 2033468.5 0 0 6511480.3 40805727.6 0 79407943.9 6474233.6 0 0 0 0 6128879.3 5584693.5 86934906.5 0 0 7653926 11185048.7 16126291.5 0 367762.7 12869278.9 21632272.5 9462943.4 19567393.5 23023126.4 2429270.1 0 0 0 0 0 0 2097574.5 0 0 0 0 23599941.4 9495117.6 8902986.2 10071574.1 3519864 3996669 4001598.1 2738871.4 3249959.3 2495889.2 3164210.9 2690708.9 2768492.3 3123478.7 2642146.3 3260573 2854229.8 3969409 4513184.7 3699001.6 4032451 3515879.1 6869649.6 2965119.8 2981751.1 2885611.8 3010400.8 3814155.8 3513049.6 4048076.3 3513540.3 3019844.6 3529781.2 3968672.4 3602507.6 4127077.7 4448448 3910261.4 4872650.7 293874915.3 4329936.8 2517602.9 3322064.1 2931013.6 2749896.3 3438209 5017811 4788729.2 9158573.1 8608881.3 5541861.9 5521722.7 3274346.6 7483705.9 20071761.7 22861123.3 11034234.6 10214411.6 0 41975277.7 0 0 0 10918274 11414112.1 0 4958629.4 21278920.6 4915286.3 0 0 0 1714572.1 0 9715389.6 1829601.8 938176 23010544.1 25374721 0 5965360.9 4860332.7 0 5389937.5 446259.4 5443194.8 0 0 0 5113081.9 2112156.6 624532.9 0 0 0 13528609.6 5799808.2 908283 9831868.5 20051435.7 53695344.3 32997343.3 33052658 13805341.6 1688072.5 1514315.7 1032553 6044216.7 22037680.8 0 8157667 1771074.3 509174 0 22355111 0 9586207.1 6997577.9 747627.7 1429541.9 0 9040643.8 5345906.9 0 0 3068906.4 6587125.6 5456137.7 3125449.5 1718422.2 42651426.5 16076384.2 8535222.8 1530377.1 1908773.6 0 4827476.9 6205191.3 0 2775222.9 5653909.5 10031268.4 1036287.7 5967743.4 1275305.4 0 1139719.7 12058347.4 11927125.4 10851107.6 117471711.6 311.1687_168.9 C20007 Caribenolide I M-2H Unique NA 311.1687 168.9 4 311.176_232.9 177291.5 0 0 0 583936.1 1276858.9 2150107.1 0 1184992 1088130.6 261214.4 68996.4 847126.1 230001.2 476132.3 728573.8 870046.8 1415466.2 807307.2 1825259 2273191.1 502015.6 17145.3 646659.4 1276805.3 678267.3 1002218.1 605369 1017248 771290.6 1132554.4 279470.5 1670208.5 1698551.8 493980 856347.3 1083835.9 1062336.8 928039 867312.9 285935.1 405412.9 1345024.3 905819.5 790806.9 994816.5 1628624.7 46090.2 228206.3 228944.4 728161.7 207311.7 564464.9 433944.1 541271 780580.6 1971570.9 1737597.8 816626.9 1172274.4 1083076.7 1280858.4 457902.4 393679.2 829031.6 1904033.5 761381.3 474518.9 1449156.9 2368015.6 1072363.7 1880704.8 347410.1 1236126 1366803.1 424701 219626.8 438941.2 1097052.1 1687370.9 837693.8 796707.9 903489.7 357587.7 412428.1 1492358.4 716218 175410.8 844124.6 928609.1 157222.3 576735.8 484695.2 538400.8 682810.1 562770.1 1672303.5 304383.8 288759.9 454668.6 284627.3 463326.2 555167.4 331613.4 2368203.5 943679.2 1041724.9 658261 2470379.2 2022154.3 366978.6 458036.8 887733.4 595426.6 2124405.5 409088 917732.1 575985.3 1543424.4 784956.2 0 993120.1 842999.5 410458.3 1445381.6 1387068.1 652162.3 460734.4 823271.8 619276.2 210158.6 1207156.2 939379.6 530990.4 387328.4 0 581585.5 0 654900.8 1076300.9 887811.5 530959.9 0 0 536824.8 872363.9 447369.6 408418.2 357513.9 2149744.7 0 0 571595 256993 1010239.8 2477601.5 617054.5 615755 520136.1 727371.6 377493.2 587603.3 542201.7 1049820.1 0 640409.5 875427.1 732920.8 323220.7 476320.6 671972 0 705826.9 0 0 0 1161205.2 1146158 626348.5 354203.5 439224.1 733484.3 522687.1 535816.9 650790 416115.4 1686003.5 1446629.6 0 588307.9 0 651048.7 366207.7 934960 2116815.3 0 0 0 1873009.8 0 0 0 1170298.6 644852.3 304420.7 1027844.2 699444.2 345573.2 690935.9 741143.8 1420421.3 225046.2 239743.8 939737.1 481183 367484.8 1436036.7 358030.8 1612123 1879144 471481 539149.4 0 0 464565.3 1343639.3 0 851147 697216.9 0 434788.9 0 0 363777.9 0 2094234.8 0 1385399.8 491352.2 642550.2 0 2035493.8 0 0 0 0 0 311.176_232.9 C07367;C11810 Praziquantel;Norajmaline M-H;M-H Multiple InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N;NA 311.176 232.9 3;3 311.1854_158 78633.9 0 211366.4 342455 79629.8 448621.9 58373.5 319113.5 51870 239522.3 448530.1 76953.2 92471.3 101352.2 73485.1 76563.5 74473.4 72547.2 82574.9 83248 740097.5 289280.9 67864 55241.3 99985.4 0 0 853368.3 203121.1 134663.6 69004.1 653853.5 82556.1 86410.3 165024 88772 79143.3 97219.6 79518.4 105205.6 65590.8 92727.2 148703.9 100546 138200.6 121850.9 52341 68803.9 398477.5 376863 71231.5 156727.8 0 578218.9 174474.1 173458.2 93574.6 115915.9 76923.5 76360.7 108442.4 159250.8 55567.4 144059.4 109454.7 181018.8 184470.2 134111.3 160643.6 128368.8 155653.3 118157.1 88351.4 216512.9 0 356620.5 129561.6 144054.3 169142.4 92642.6 99949.4 62859.7 114329.6 76241 102118.6 125038.2 79272.5 124673.6 123932.9 139762 60944.3 136515.3 134855.7 148285.4 143367.1 84564 1131813.8 628981.7 299103.5 90767 195831 687696.7 729555.1 71317.3 115576.3 152211.8 129381.5 40047.9 114330.2 116463.8 190610.7 85602.5 199741.6 54290.3 96241.3 29511.5 137038.1 25289.5 120576.5 108865.1 266661.8 113846.4 114522.6 0 162866.2 98655.2 46060.5 96080 71847.8 174538.3 67312.4 353352.8 288901.4 117768.7 65398.4 0 209902 183674.1 177413.2 158070.4 89718.1 376889.4 286705.6 53418.3 4650.6 97255.2 180930.3 782208.9 34955.8 133196 0 0 89114.5 22943.6 145003.9 137000.3 118581.6 220513.7 99579.6 110988.8 102307.7 146013 75723.9 88820.1 255567.8 223910.5 97137.3 300329.5 145817 123835.1 161078.8 102110.8 138427.3 253314 0 116341.7 66297.2 120570.6 1297477.8 88344.6 221769.1 94907.5 96009.6 169360.4 221068.7 96143.1 157767.6 292870.2 61127.8 97664.6 179683.4 150998.1 108310.1 174046.1 221729.5 245271.6 403013.8 180762.6 94607.6 30531.2 440820.3 338032.2 85213.5 55647.5 84674.5 123159.1 530250.4 121530.5 4693.9 128761.6 123270.4 16398.9 114637.4 125168.7 73344.9 167323.7 91690.5 83677.9 124128.6 91108.3 118739.4 130061.8 0 754846.9 119928.3 250033.4 141795.4 160333 20599.7 212212.7 64859.3 878272.5 136247.3 105573.6 136046.6 148684.1 247520.6 149743.4 173806.8 107568.4 82689.4 38803.7 211593.8 0 479607.7 83132.4 0 311.1854_158 C07023 Granisetron M-H Unique InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N 311.1854 158 3 311.1864_57.2 28323.3 0 0 20539.3 150094.7 229672.2 175663.7 219305.9 380738.3 233765 484464.6 340649 143863.1 87087.5 258089.2 467551.2 333212.4 301341.9 266030.3 152688.3 88753 175637.8 293210.2 233534.9 119565.6 0 84770.8 339659.7 282112.6 507306.9 323345.7 432886.2 266848.3 142271.9 159370.2 180233.9 273535.9 164665.9 400844 320735.2 362834.3 223800.5 64619.9 131987.7 338865.6 286724.7 165746 229402.3 273225.9 93257.1 0 67043.4 0 2792.5 501993.1 201215.1 400622.6 146270.5 260607.6 274656.7 154470.5 295638.1 136748.8 149318.8 124326 167739.3 240532.2 175118.4 433540.9 329019.5 227367.5 291668.4 216726.1 203078.3 165189.9 4168.5 267399.4 128944.2 87652.4 232060 539827.1 255436.3 337159.6 207466.7 186707.2 137252.7 143548.8 443562.2 203188.7 435072.8 208158 427989.4 90817.7 123534.4 195072.5 259199.4 492598.2 131026.4 202090.2 28685.1 58728.2 101089.9 138073.1 161493.9 226017.6 223671.3 256774.1 91865 271855.8 301630.2 199035.9 369887.6 200471.9 358595.6 233532.1 68417.3 162142.4 298024.8 284116.9 265811.5 161689.6 258097.4 184215.7 0 184128.6 276545.1 108077.8 241256.7 181737.4 182877.1 241345.2 282348.8 291844.9 301048.8 324012.3 0 174586.5 160322.1 286062.6 272187.7 157386.8 81643.2 262514.3 292763.2 171966 309414 85907.8 217784.9 967493.5 0 0 0 606127.8 42436.6 110258.5 103944.2 415185.2 258391.2 349735.5 249946 288130.1 268174.4 103989.8 190537.3 223983.1 121296.1 216527.1 109061.7 212302.9 496375.7 345691.7 54342.6 182154.9 91723.9 0 244384.8 69013.9 111644.7 283568.4 197402.8 368169.5 80285.4 213096.1 146882 207637.8 152183.5 282781.3 270584.5 396241.3 97448.8 303917.6 493190.6 263201.7 327766.5 244269.8 390364.9 0 119174.6 307049.3 239094.3 45468.4 99015.9 177079.7 420891.3 198050.5 188895.8 215316.2 229282.4 7139.3 245261.6 583350.9 373876.7 151693.5 226237.4 77670.6 290105.8 286826.5 186770.6 210463.1 73242.4 186836.3 162567.3 0 49818.4 491344 369916.2 407172 75020.3 137339.9 152307 170574.5 232774.4 248421.9 320377.9 128303.8 166423.1 285849.4 473739 322921 81223.1 250468.4 357342 436613.4 0 136870.8 159496.9 0 311.1864_57.2 C07023 Granisetron M-H Unique InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N 311.1864 57.2 3 311.2017_216.1 401084.4 465320.5 227685.1 1403153.6 1005538.6 350289.9 268466.1 296531.5 935243.9 236935.2 703137.9 286096.7 296020 241913.9 300151.9 1618396.4 299793.3 2903557.4 1057410.9 253287.4 2524561.9 456377.3 268600.8 813681.7 264946.8 1091171.2 119654.5 481566.1 256172.6 1426919.2 286593.7 235392.1 2390045.3 278608.9 256590.5 624166.6 809570.3 292970.6 325826.6 1362362.9 240916.5 295604.4 347232.2 335915.3 274377.1 271144.6 2222197.6 291473.4 208131.1 553412.4 185405.3 1450167.4 212775.8 1421024.9 3375039 351425.8 328788.6 274012.2 693914.2 340693.5 374579.4 333160.4 249443.4 261785.2 351534.9 3292618.2 649541.1 361977.1 958057.6 347301.3 887895.5 473487.7 273222.3 252664.4 282586.2 688986.6 386449.6 327645.7 338857.8 348982.6 703115.8 348603.9 895541.5 361009.5 564929.7 604100.3 672658.2 424705.1 275553.4 406816.9 996418.4 240466.1 1101315.6 266585.9 298340.4 662624.1 1470037.8 356247.6 262959 576931.3 79882.7 341964.7 30161.8 182853 951068.8 694459 410769 681081.2 131353.4 1041704 1359226.5 96498.8 152090.7 891044.8 20115 532494.7 1803246.6 290066.8 1420691.1 587317.4 790261.3 51922.7 1199566.2 0 297866.3 1164784.4 708065.5 1050763.6 543636.3 731663.9 544318.2 2373786.4 1017881.4 431739.7 119446.7 920550.5 596723.3 153868.6 257103.7 299556.6 3609594.7 1254772.1 885609.3 605863.7 281678.5 821033.3 0 34716.2 15209.9 76094.9 0 0 961384 613417.4 1362687.4 537989.5 2243424.2 216220.8 462174.3 275339.4 725175.7 907786.9 925627.1 770462.9 566796.8 379458.9 267076.4 590649.4 353141.2 235932.2 279292.8 247533.6 208359.4 576984.7 0 224786 993007 918109 382605.3 159823.5 2889580.8 269010.6 356304.8 248346.8 355555.2 1120025.4 2736686.1 258092.9 270128.9 1707999.4 209437.1 247233.4 282017.5 209607.3 955125.2 271471.6 0 263048.1 446723.1 403262.1 387101.2 355546.6 427787.5 424170.9 424029.7 383093.1 3989740.9 517639.5 501570.2 486605 478418 499059.3 474183.3 457696.3 2501875.7 499521.3 537475.5 539778.2 521773.6 520657.1 484252.3 530011.9 405500.8 395219.7 528660.1 459740.2 731935.4 808142.7 514331.1 455883.3 515560.4 2479118.5 494325.5 519762.3 487821.8 512371.8 479405.1 425631.1 596859.5 457038 451823.4 449861.5 442290.3 400018.5 395620.8 381663.1 457371.8 311.2017_216.1 C03207;C04084;C08149;C08153;C14487;C14646;C14677;C14892;C15167;C15388 16-Dehydroprogesterone;1617-Didehydroprogesterone;Pregna-49(11)-diene-320-dione;Levonorgestrel;(-)-Norgestrel;Norgestrel;(-)-Norgestrel;Ethisterone;17alpha-Ethinyl testosterone;Progestolets;17alpha-Ethynyl-17beta-hydroxyandrost-4-en-3-one;Pregna-411-diene-320-dione;11-Dehydroprogesterone;1-Dehydroprogesterone;delta1-Progesterone;Pregna-14-diene-320-dione;17-Allylestra-135(10)-triene-317beta-diol;3-Methoxy-19-norpregna-135(10)-trien-20-one;3-Methoxy-19-nor-17alpha-pregna-135(10)20-tetraen-17-ol;17-Vinylestradiol 3-methyl ether M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N;NA;InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N;NA;NA;NA;NA;NA;NA;NA 311.2017 216.1 3;3;3;3;3;3;3;3;3;3 311.2228_227.3 1596096.6 1039975 1533179.9 1687198.5 1517644.7 747251.2 492479.8 1123425.8 1042561.6 3169531.6 2394777.5 1171751.7 1187823.7 822048 1173824 1543230.1 1590734 1567451.1 1633793.9 2197429.2 4690954.1 1484606.4 517360 766154.6 1186052.7 1878212.3 1545355.2 1706675.1 1465033.9 2369723.7 1741234.5 1360669 2642073.8 1407495 632250.5 1575232.2 1424131.3 1712152.5 584706.4 1692240.3 365335.6 1269241 2126222 1964018.7 1978930.5 804513.4 1827772.2 738312.7 1586075.1 1804044.5 822491.7 1107376.5 1660620.5 2323877.1 1383635.4 842136.5 2163507.8 1862419.6 808258.8 1571850 1611441 2505772.4 1239374.2 1132147.5 1497268.6 1833202.6 597339 582444.7 2280700 3412300 2288530.7 1812207.4 815092.5 1228418 2079637.8 2183848.6 363101.1 791105.7 1327867.6 2048222.5 1140458.2 1596113.5 1434627.7 1407717.5 1265122.6 472584.9 2005203.8 507953.5 737914.6 1790850.9 633625.2 878829.2 788999.8 1259884.6 2414903.6 1040989.2 3350340.4 1609634.1 2367421.9 853667.6 1130900.2 1898321.1 1788585.8 693193.3 2604385.4 1193858.9 1519334.5 978293.1 2867973.3 2406039.3 829570.7 839874.6 1644067.6 1081337.6 4005040.5 775322.6 2345850.7 1007377.5 1506612.2 2572585.2 568260.7 1628175.4 1598499.3 1559201.5 1880029.7 1998835.7 1162869.4 995486.4 1145585.6 983191.7 692932.4 2552790.1 1613438.8 1283721.3 982272.6 700197.3 942123.9 867130.6 2104601.2 2915932.2 750730.4 1172866.9 641530.2 1080009.9 1675320.1 1554971.1 2168848.6 2016006.2 1235510.7 881463.8 1451247.8 1423668.1 792612.6 836180.6 2682192.1 570318.5 1097926.6 1039108.7 991109.3 1314288.9 1585408.7 1619579.6 1476218.3 2000501.2 1206135.8 1344625.1 1996542.5 2502473.3 1242833.4 828193.4 1515191 884710.7 1358321.1 2254317.3 2007002.7 719680.5 3732435.1 963903.8 2278770.4 1127827.4 1759397.8 683862.6 1348286.5 1555684.8 2814102 1320443.1 787334.9 697588.5 908662 2067776.2 559796.2 684184.4 2197083.2 2917479.5 2203537 498867.8 2565011.8 2058086.6 1396876.3 1418193.2 1798479 1513262.8 1537337.5 1520602 972202.1 1294889.6 2706213.8 786358.6 1030857.6 775380.2 724352.4 1587537.6 2810950.2 1878599.2 1879225 1220863.4 3956874.5 2028175 1743372.7 1439857.7 2857050 1138720.2 1596177.4 1881238.9 2326026.8 1155045.3 1269786.5 620285.9 832326.8 1123353.4 1140152.4 2108868.6 588043.3 759391.1 502548.4 1621811.5 910541.1 1697939.4 1944939.5 1474894.7 421095.2 2436214 773349.3 2069840.5 1502098.6 1196147.1 1301363.4 311.2228_227.3 C04717;C07338;C07354;C14827;C14831;C14832;C14834;C14836;C19618;C19937;C20186;C20703 (9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoic acid;(9Z11E)-(13S)-13-Hydroperoxyoctadeca-911-dienoate;13(S)-HPODE;13S-Hydroperoxy-9Z11E-octadecadienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoic acid;(9Z12Z)-(11S)-11-Hydroperoxyoctadeca-912-dienoate;(7S8S)-DiHODE;(9Z12Z)-(7S8S)-Dihydroxyoctadeca-912-dienoic acid;(7S8S9Z12Z)-78-Dihydroxyoctadeca-912-dienoate;9(S)-HPODE;9(S)-HPOD;(10E12Z)-(9S)-9-Hydroperoxyoctadeca-1012-dienoic acid;(9S10E12Z)-9-Hydroperoxy-1012-octadecadienoate;8(R)-HPODE;(9Z12Z)-(8R)-8-Hydroperoxyoctadeca-912-dienoic acid;(8R9Z12Z)-8-Hydroperoxyoctadeca-912-dienoate;1213-Epoxy-9-hydroxy-10-octadecenoate;12(R)13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid;(10E)-(9S12R13S)-1213-Epoxy-9-hydroxyoctadec-10-enoic acid;910-Epoxy-13-hydroxy-11-octadecenoate;(11E)-910-Epoxyoctadecenoic acid;910-1213-Diepoxyoctadecanoate;910-1213-Diepoxyoctadecanoic acid;Octadec-9-ene-118-dioic-acid;(8E10R12Z)-10-Hydroperoxy-812-octadecadienoate;5S8R-DiHODE;(5S8R)-DiHODE;(5S8R9Z12Z)-58-Dihydroxyoctadeca-912-dienoate;(8E10S12Z)-10-Hydroperoxyoctadeca-812-dienoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 311.2228 227.3 3;3;3;3;3;3;3;3;3;3;3;3 311.2422_166.2 38973.6 0 67462.8 44217.7 115633.1 0 144319.8 65318.6 123030.1 35766.9 136057 73266.5 270973.9 69814.3 132408.2 70116.7 78517 156661.9 119961.8 100220.2 130526.5 150317.9 135167.9 133912.8 108438.6 0 0 80017.6 132948.9 150601.5 87936.4 69031.4 269976.6 163060.9 196349.9 234554.5 177227.3 100984.3 112817.1 38126.6 54707.7 71709.1 109937.8 89267.1 132255.1 0 100493.8 113633.6 51497.9 0 141089 77691.6 0 0 59038.1 77875.2 35857.5 66259.5 140499.7 104326.9 159283.6 268822.6 161975.1 67692.5 178564.9 66500.3 85679 42803.4 152715.8 164747.7 252571.6 178227.2 138250.2 46327 0 0 136424 160786.7 54433.7 166192 116590.6 115848 81694 0 64730.1 109454.9 76214.2 76909.8 106042.7 103825.6 169815.8 95387.4 115627.3 59929.7 0 85881.7 90649.1 0 48103.3 122373.5 263237.2 62798.1 55942.5 49859.2 0 0 102841.9 80130.4 158606.3 156494.5 0 47280.9 50163.6 120543.6 116955.8 84680.4 95038.8 109525.9 87861.2 68996.1 84639.3 166971.9 284092.6 0 97716.1 57668 193252.6 209864.5 77139.8 142607.8 89832.9 217243.2 46759.2 81108.5 74983.1 0 65045.7 0 58060.2 163648.9 121127.4 119094.8 80946.6 0 152993.9 0 0 0 63687 154000.9 0 0 0 28085.9 229116.3 72222 95482.4 125375.5 104007.9 115081.5 79145.2 63658.8 185797.6 67825.6 0 0 111872.9 69237.1 49777.4 85911.9 65070.8 92234.2 78805.7 0 0 102228.1 236739.6 98521.8 0 0 55063.6 150203.7 76695.8 101156.4 60016 172337.3 131464 124854.2 50221.2 85590.4 190705.6 314325.6 0 69945.4 110937.2 0 0 0 179615.3 128838.5 0 0 0 0 92166.5 0 71643.8 93228.4 189813.2 116581.6 373352.6 0 104539 108586.4 60705.5 90462.6 260574.4 104376.4 65940.3 92163 89753.4 72880.9 0 0 0 119609 101867.6 68287.5 65901.6 62264.1 114792.4 0 74972.6 100605.4 0 88039.1 67792.2 137049.8 156058.2 93944.9 195592.7 101656.6 76635.5 0 64118.1 123713.3 0 311.2422_166.2 - - - - - 311.2422 166.2 4 311.2591_208.7 298874.5 362638.7 656913.6 657205 1180386 2376712.4 697471.9 648839.9 1096337.3 1640905.9 1060487.1 922870.2 745428 713627.8 1244687.3 439762.3 407133.1 1481168.4 411638.9 1062170.2 1569699.6 511881.4 500995.7 669267.4 1163909.5 606397.4 681946.9 545152.6 1394493.6 1585520.7 315074.8 762953.4 1290253.4 779831.5 836917.4 622886.4 899463.8 421684.3 1991214.8 1296766.8 603505.2 750977.3 1278405.7 1162780.4 1065434.6 2680046.9 301655.9 2677742.6 745389.8 719593.4 393789.8 77564.1 619159.8 433554.3 1043939.7 426705.8 1005171.8 516962.4 1483232.2 1282430.9 610444.9 2526231.7 0 1328582.2 1010275 1633389.5 645918.6 1020730.1 35741.3 1411421.3 1617643.8 357895.6 1755722.2 934300 768384 703535.4 482948.3 763029 561918.3 1450456.6 776445.8 1308617.2 111895.2 1073437.6 1043784.8 780666.3 1636666.9 922307 1277411.5 564607.2 1053144.1 1922651.7 874411.4 606793.4 1588173.7 884746.5 2385547 768698 768971.6 525972.3 696553.9 841162.8 604944.8 1088391 511801.6 405904.3 627264 702801.6 566245.2 1161983.4 1294820.3 901238.5 1777269.1 1161932.6 1254144.6 0 1953480.3 322250.6 551717.7 2232962.4 685265.8 795915.6 762881.2 1185347.1 613561.1 846326.7 433258.9 577996.9 485716.9 1041309.2 274020.1 2125773.3 1281845.9 1850668.9 0 1222530.6 0 86170.1 1702850.5 1155128.7 996279.4 2126605.3 1561167.7 593745.9 1240902.2 0 736204 371123.9 316700 541943.7 772709.7 1201637.5 0 0 1031756.9 1495758.3 906858.2 1061554.2 1215510.3 952807.5 746207.6 1462032.8 931578.1 778898.4 936313.5 993239.7 995206.1 861353.1 3034062.5 1193553.6 0 0 625009.9 733695.3 1193324 947017.1 740388.6 823099 662292 335175.6 3410584.6 982406 638224.3 670140 676299.5 667883.4 1492929.5 466734.5 0 785043.1 616654.9 833980.2 494905.6 680876 0 513675.2 740155.7 411530.8 701886 334642.1 329787 1020752.1 0 2937987 1093337.7 1124365.8 994620.6 1242827.3 463005.7 602129.9 628808.6 598069 724072.2 747585.1 592615.7 633357.7 1694755.6 413021.8 501568.5 1158791.9 666594.7 931768.3 749590.9 819021.6 2801348.2 758091 499060.9 470941.3 0 927390.3 0 1289886.5 624665.3 0 1111599.7 615501.2 1373558 1733622.6 658435.5 1805144.1 1369979.3 1061647.3 850365.8 705507.7 886484.4 563557.6 627167.3 311.2591_208.7 - - - - - 311.2591 208.7 4 311.2865_293.6 2824573.2 1872183.1 2366280.1 2247983.7 2961863 1813697.6 1382233.7 1635480.3 3300936.6 7696933.5 4350293.5 2717591.2 2476324.7 1612741.1 3009730.8 2714050.4 2214288.9 3237659.6 4825679 4410531.3 9197377.2 3272291.5 1306633.7 3373318.7 3067569.5 1595753.2 2212168.9 3674741.8 3502890.5 3446217.9 2622317.1 1852088.5 3448211 6358761.2 2337591.9 2678645.3 3792711.2 3625154 1250219.3 4185305.2 607619.3 3879691 5449857.3 3394518 5680456.3 1597441.2 2937598.2 1774600.2 2072859.7 2176958.5 1895038.7 1802155 3851240.6 3039973.3 2094449.7 2340486.2 8276789.8 5155976.9 3349781.1 3499294.5 1844548.5 3219938.3 1864162.4 1634858.2 1963242.5 4602835.1 365770.3 2198459.5 5022641.9 5504976.3 3289052 3421963.9 2019052 3557753.3 2794047.2 3380979.1 353980.1 2680864.5 4011884.2 5168633 4330030 3969815.1 3633983.1 2814469.3 2173110.8 12464.8 3234950.8 1934761.6 2070179.9 3916219.9 572738.6 3866879.8 1046849.1 2733815.7 4213556.6 4177747 4767298 2292898.4 2443805.5 1625861.5 1493599.3 2144906 2142527.4 1548726.5 7834888.3 5199114 3330637 2474059.9 5681309.9 4810778.7 2109054.6 4424716.3 3195183.2 1963915.5 6289990.3 1271915.2 3307672.5 4069351 3665970.1 3524889.1 266251 4024929.6 2716031.6 2089047.5 3833321 5124803.8 2851107.3 2043527.7 4418191.8 3318280.4 1230497.3 5232895.1 3097121.6 4524337.5 1813382.7 3068518 2635198.1 0 3928380.5 5594849.3 1480473.2 2547684.4 434903.2 459710.3 2290688 3546054 2307015.1 2281986 1379071.8 1467613.8 2251849.5 2239642.4 1547717.2 1748709.4 4742081.8 1292257.6 3449314.3 2489968.7 1842820.4 3368430.7 2014880.5 984184.2 3156632 5890964.8 3990388.3 7407090.8 3186640.6 3733926 1707886 3306003.9 4522821.2 2531859.8 2449057.8 2741346 2604569.5 2818468.6 5317820.4 2155944.7 6737647.2 2155151.9 1757854.9 1985365.5 2792207.3 5640520.2 5035008.9 1390348.3 3896231.9 3682298.6 2685697.2 2711117.9 89886.1 1270524.7 4135341.8 4805924.8 4702409.2 1448602.5 3043609.2 3014183.4 1328788.9 1162628.1 2209640.6 2197732 5477046.2 5084621.6 1687983.6 3372236.5 3630149.1 2417988.4 1739904.4 1877279 1837593 3262542 4107780.9 1380025.1 2578669.5 2834614.6 5778418 5212949.5 2078772.7 2016745.7 6644885.2 3317235.8 2171440 2091546.2 4743903.1 3413187.6 4309146.9 1881176.8 3780255.2 2634279.4 7145214.9 3590980.2 2525066.9 2926570.9 0 3304408.4 431988.5 5446242.2 2921277.3 3056831.8 57253.4 2852422.9 3080262.2 2368626 2175645.1 1427866.7 1742903.8 311.2865_293.6 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M_[+1];M_[+1] Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 311.2865 293.6 2;2 311.2956_298.8 972357.5 0 864209.2 0 1180437.6 1307612.3 1334541.7 1467467.2 1756377.9 0 0 3062033.5 4048727.6 0 2800331.9 2341535.3 2251850.3 1415745.9 2488227.7 0 0 0 1593311 0 0 0 845469.8 0 2433299.9 0 0 498768.1 0 0 1054475.9 938726.1 971325.9 0 1190450.4 751201.9 483620 0 1390406.6 596145 1030110.6 1020230.1 654767.8 696181.2 543170.3 717762.3 724666.3 1505309.5 306806.7 608458.5 1081181 1211534.2 0 726935.9 864460.8 704356.1 892892 1240551.5 391549.1 4093472.6 1401858.7 610848.5 695344.6 256720.4 937498.3 954084.8 1103560.3 1627628.7 1114263.5 1347193.4 812876.7 818828.8 897138.9 2001435.2 1016359.7 1217751.3 745208.8 565977.7 2500933.6 886771.3 2495815.1 609058.7 1887328.2 4567591.7 1767199.7 1117144.3 1196056.9 1538923.4 2100825.5 2097312.2 1945319.8 1857577.3 3628807.2 1867768.6 1720636.1 906269.1 316089.3 905820.6 1029467.2 1545191.8 679618.4 466986.3 2312377.3 937830.4 1104046.8 941913.1 1674199.9 1658276.6 2312809.2 434237.6 1174516 1505191.4 1674437 1031846.5 1361116.6 1419352.4 507656.2 1203311.9 1665690.6 915262 979700.5 1362959.6 167625.2 1974864.2 1675060.6 679593.5 1643535.1 1544064.4 1693890.5 2059224.4 2423356.5 2900935.8 2974594.6 450736.4 3613092.9 3269239.3 2490581.8 5295944.6 1915329.7 1103779.6 2628842.7 3658135.1 3007750.2 2500085 900216.7 1541486.3 3461257.1 3057934.5 2150948.5 1667402.8 4170728.1 3371703.9 2984723.5 3101164.4 2271225.4 3412887.4 2942693.2 2291714.1 911837 1268591 651055 965832.3 671572.6 588625.1 585930.7 333324.8 279203 658144.5 1237167.5 384333 1001413.7 383443.5 2082651.2 801315.1 907003.1 1285314.3 999257.9 462370.3 1140967.9 504333.9 1025545.9 1963346.5 1397488.9 363815.4 365354.4 2220846.1 540098.6 1682959.3 830764.5 1367071.5 1216240.6 1325518.9 919609.9 728587.2 292755.5 934220.5 657669.7 498605.7 988394 1716815.9 1162140.3 1344625 937200.6 682459.6 926422.4 3177886.5 763696.2 693289.8 1414840.5 949104.2 331074.8 847674.8 2067308.7 450584.7 1069722.3 3345081.3 1477087 1050510.2 427663.8 1016767.7 1856757.2 3054410 2806063.5 1247655.2 1854584.2 723915.8 786785.1 1440151.1 3576565.4 4641123.8 608128.2 2295221.4 1174624.8 1151004.2 1256566.3 1011853.7 3268750.6 1631025.7 1424025.1 729949.9 1114039.2 23433.2 1028871.8 311.2956_298.8 C01607;C06425 Phytanate;Phytanic acid;371115-Tetramethylhexadecanoic acid;Icosanoic acid;Eicosanoic acid;Arachidic acid M-H;M-H Multiple InChIKey=RLCKHJSFHOZMDR-UHFFFAOYSA-N;InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N 311.2956 298.8 3;3 311.3229_144.9 404693.8 466872.1 2128950.4 2168913.7 0 0 0 0 0 0 362496.5 0 0 0 0 0 0 0 384971.5 0 0 0 0 0 0 2242732.6 2262480.6 0 0 477805.2 0 0 520130.4 0 0 431297.2 0 0 0 0 0 0 0 0 0 0 0 0 2049270.2 2012555.5 494561.2 0 1877247.5 1839081.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1854617.6 1906565.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1663523 1610223.1 0 162736.5 1757945.8 1776094.7 0 0 0 0 0 0 0 0 0 0 0 102440.8 0 0 0 0 0 0 0 0 1743338.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2149085.4 2203222.3 180763.3 0 1718913 1340076.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550001.1 1328581.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2214979.2 2158768.6 0 101825.8 1617272.2 1611709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1880925.7 1832284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255899.7 0 0 0 0 1765601.2 1724753.1 74208.6 0 311.3229_144.9 - - - - - 311.3229 144.9 4 311.4556_266.1 0 0 0 0 0 420885.9 0 0 0 3589981.9 2087274.6 0 1528006.3 0 0 1006392.1 641812.1 0 1007223.3 3598248.2 1417020.4 2585452.2 0 0 2266263.8 1464907.3 3435941.3 1576328.4 2970680.2 5942298 970476.7 748600.7 4814427.6 4038187.8 1587138.9 2055807.7 3269370.7 1084116.9 0 2901508.7 0 442396 2300659.9 2181941.2 3596289.8 1621639.4 3731453.1 0 1850164.8 300078.5 2931638.1 1862843.4 4548698.7 4260089.1 1603447.2 0 2087908.9 1529799.4 1613126.2 1308181.8 1441417.8 3417931.7 1665741.6 1236424.8 3876449.2 1861578 1386437 5091273.9 7947.9 1626208.2 661059.2 4983111.9 1978581 4407380.5 613896 3349780.5 2164384.5 1826334.4 460401.7 3235717.6 1451230.2 2341591 279785.1 3734433.5 2088524.4 1080609.7 1033923.7 2938814.6 2504078.6 471089.7 30172.4 1610316 820558.7 1791025 2014947.4 5187999.4 2818165.6 1888924.2 2732012.4 1299653 797347.6 1170121.1 593546.6 370701.5 5834473.3 761862.3 2266358.3 2415764.8 2859352.5 4202130.7 2419287.9 3546408.2 3364108.7 2251082.7 4812470.2 873562.3 5960455.5 2298886.9 2816225.1 4049957.9 359372 3796533.8 2673527.7 1936050.1 2363214.8 3322164.2 1956300.3 1870178.7 1745656.8 1808582.2 1126747.6 5045921.8 3123905.2 1404258.7 984319.3 1288340.7 2104816 0 1517369.1 584528.2 1466490.5 1600363.3 805714.4 578852.9 890367 2150636 995957.6 780004.9 863595.3 1258331.9 1839408.8 2286235.7 3700872.7 1462264.8 5027140 2886049.3 4329973.1 1616660.3 1727985.9 1370781.4 1512501.8 1857894 1611336.6 4270349.3 1443972.5 5242387.3 1753364.7 1806773.3 2246732.8 1210080.5 1581186.3 1540525.4 1448300.4 2199411.4 2389197.5 1073158.6 2691781.1 1001346.4 2613409.1 1371722.9 2539630.7 838517.9 2302671.3 1909136.4 2054741.2 1845653.8 967429.3 1800687 1144295.8 2021172.1 0 990921.7 1613842.8 1836241.6 1935732 1951478.7 1742814.7 2193958 780015.3 861544.5 1142831 928558.3 971437.1 1001205.7 704385.6 924506 1000060.1 1219354.4 947506.4 759526.4 1012937.1 1015926.4 870925.3 1868494.2 968296 1592853.2 1336774 2992565 653464 2347965.8 2421271.5 2438767.9 658469.5 777459 819748.2 3550224.5 1416854.2 2624417.2 2426445.3 1721689.6 7731825.4 2724261.5 2217553.2 1755537.7 0 4057515.6 2398362.2 3724541.2 2996083.3 4197214.1 2041750 3338219.7 4145850.5 1688116.2 2022592.6 3082509.2 2398101.6 311.4556_266.1 - - - - - 311.4556 266.1 4 311.6659_38.6 1316189 3464873.1 2538110.4 1740868.5 1149686.8 4023230.8 1176955.4 1162227.9 870126.9 786898.1 1758938.4 6911537.9 572296.6 657403.8 557780.7 1335460.2 876403.8 1341115.4 5214674 635864.6 706235.5 2162966.4 424013.2 2627856.2 0 2512318.2 4353182.8 4559717 1198359.5 2156137.4 888406.5 813028.9 563822.2 571891.3 839828.6 594881.1 2134558.6 0 0 882539.7 820116.8 5940415.1 734691.7 575925.7 646554.4 4249360.7 1827393.9 0 4674802.9 2881910.5 3974902.2 4722461.8 4204756.8 4564431.5 1039984.2 997103.6 954016.7 889600.2 1022549.4 6724940.8 1291115.4 1849296.3 1156762 947183.3 1373307.7 846181.1 1229474.5 932916.7 1188637.2 1591709.4 1241766.8 976314.7 1424829.1 1611719.3 2552444.3 4391190.6 824713.7 1795960.2 1597746.1 1925745.9 891454.6 2375996.4 1211330 921072 658396.1 1194794.6 788978.6 1242021.4 6578963.4 976223.1 2698709.8 1303397.9 2291792.4 1233457.9 937731.8 1282528 651401.3 8070157.1 2793231.8 3221319.9 4259754.7 2972814.9 4399724.5 3860109.4 2174371.4 841739 2002963.1 974914.7 658170.1 1012735.1 683409.9 2578153.2 615154.9 1268065.1 940261.9 1047751.6 3166319.2 1013296.9 813022.4 819500.9 7859730.8 847599.3 1303897.2 2837163.1 2227001 956056.8 1311599.8 1321577.1 0 1300458 895444.1 2110886.3 754194.1 2470495.4 1021769.2 1415644.2 1494748.9 1713092.1 758640.5 1756329.3 891851.3 993794.2 8503743.2 1232789.7 1379234.8 1763553.6 2585654.9 2318791.9 2648014.9 3524806.6 3273683.6 4220.9 4119666.6 3157107.2 892104.7 903509.6 588913.5 1168102.9 1045634.8 0 3546400.5 2949363.3 362979.7 698076.3 4184246.7 1535656.7 528022.8 933227.8 0 908229.3 700499.6 3001643.9 2974376.7 2697309.9 2272863.2 781091.1 987867.8 1306496.7 1539418.9 0 0 1304324.1 852348.3 805597.3 2555022.4 1288106.4 946460.9 2418886.8 1905716.9 702768.2 5293042.1 1108006 6441521.4 3552805.1 553330 0 1785574.2 1650167 3628349.6 3055421.5 1821371.7 3487361.5 1591649.7 2008139.2 2220233.4 1280719.5 6094411.1 5608807.6 2672021.4 982614.4 4891236.7 4896735.9 2596685.4 146195.1 833395.6 329599.6 3641179.9 1446853.8 484720.5 1009327.8 858030.8 6642156.6 3099943 2968269.6 3199457.1 726227.8 881148.1 582189 613731.9 0 1385656.4 0 1577433.4 595910.5 0 719203.6 1114165.6 766647.2 312468.3 3731923.6 1126058.2 0 1017000.9 928807.8 1457687.6 1777584.3 1220086.5 311.6659_38.6 - - - - - 311.6659 38.6 4 311.8413_47.4 0 0 0 0 382747.2 426906.8 385875.3 353186 631548.5 837226.4 298340.5 279483 314586.1 554758.8 439414.3 295753.1 421250.2 422194.5 610390 461035.4 308410.3 832846.5 297953.8 498970 510632.8 0 0 622574 700063.6 364006.1 350591.2 527453.9 663902.9 257733.1 1129709.7 564796.9 493375.8 309233.5 401995 424616.9 409916.6 389578.6 457697.2 372602.2 697474.8 558836.3 385572.5 372155.5 0 0 82001.1 0 0 0 575012.6 711723.7 781567.7 699712.2 569227 513573.4 663029.2 754969.7 412366.7 625857.2 796218.9 0 360697.6 276532.2 239844.2 403825.6 529531.6 616398.8 340801.8 259822.2 0 0 458040.5 383598.8 375070.7 104667.2 652871.4 0 537627.9 0 598542.7 324987.8 495004.8 465805.4 510295.6 199457.1 406032.4 0 292584 326514.6 0 420176.5 128375.8 0 0 0 0 0 0 468875.1 0 0 654125.3 436858.3 226588.1 455834.2 568750.5 468389.5 700229.2 310232.7 438168.1 316361.2 633320.8 269103.3 508436.5 0 450910.4 292904.2 945723 0 517702.6 324686.3 707292.1 583668.3 325269.1 372838.3 0 320426.6 826731.7 553789.1 0 327560.3 502820.3 223731.2 0 287514.2 472016.4 436579.1 380561.2 709438.5 569536.3 285423.5 0 0 191928.8 0 0 0 0 0 922610.4 0 0 554497 471297.4 375041.5 523683.4 362746.2 270813.7 308823.9 326000.2 1076168.7 249602.7 403312.9 400274.1 0 289539.4 547245.2 485715.6 265488.7 0 447568.4 330404.5 359351.9 436063.2 480917.1 440085.5 508423.9 438649.4 362622.8 0 548057.2 623245.2 755840.7 791460.5 173139.1 399119.8 475209.2 0 0 532762.1 464697.1 0 0 325767.1 0 0 0 631593.2 544729.8 406265 709743.9 470893.4 417139.5 231554.9 0 0 0 264254.9 912335.3 284824.5 340970.4 0 0 359779.6 384868.2 366556 388908 0 0 467661.3 469304.3 605900.6 257530.1 524126.3 592919.5 460663.7 535430.9 436541.3 546617.6 0 302313.7 271591.6 410568.3 0 488131.5 305479.7 1082686.1 0 0 0 329621.9 0 311.8413_47.4 - - - - - 311.8413 47.4 4 311.8936_31 6630474.9 821568.5 4901408 3905613.1 7329373.6 6159809 8842573.5 7595776.1 7905925.7 8384504.8 8717677.6 6429656.3 9221574.7 7915475.2 9111950.2 9328588 8092869.8 6749223.9 7459620.8 8272045.8 8402705.7 7204807 10169689.5 8463479.5 9033414 4213539.8 3503595.4 7483127.9 5858116 8915509.7 7684222.5 8048045.4 8540217.1 8203011.4 7643883.9 8734098.7 8944098.8 7580332.4 8296587.4 9268739.4 9396643.6 8489668.8 8585273.7 6561898.6 7916173.8 7611133.9 5750688.6 6184978.6 3939131.8 5047625.2 1611515.2 3187899.1 0 0 8223381.5 9226105.6 7755668.8 7542903.5 7190367.3 8720756.4 6104100.3 8620017.8 7799138.1 8360557.9 4711915.4 7042735.3 6502410.9 8760905.6 5069756.7 6930361.7 9050865.4 8572551.8 8944308.2 7587938.6 2613282.1 2413341.2 8814887.4 6942670.9 7630272.8 7775037.2 8098282.3 7299866.7 4756827 8947126.3 7606181.1 7989055.9 9403432.5 9167201.2 7859791.6 9003958.2 8683664.4 8722694.6 7169097.9 9214882.7 8168725.7 7918017.3 7798671.5 2538316.1 2714074.6 4193797.2 4382351.6 3123927.4 2327181 7571650.5 4240821.7 6635314.8 6696769.1 7204728 6226656.7 8272816.4 7211501.8 7437020.9 7239458.2 9384384.8 6784620.1 8151522.2 8412844 8122560.5 8585516 9099938.2 8189874.4 6538211 8106235 1946498.3 8601231.9 9836371.7 4742355.4 8211170.2 9035464.2 7727802.1 8268313.4 8315301.8 8480407.6 8512483.9 8505806.9 9574005.3 8514815.8 0 6659455.8 8107732.7 8642347.1 8764103.4 7491488.9 9495316.7 8114057.4 8742582.7 3960450.3 4746206 3014753.2 521708.6 2055019 4874538.8 9472339.6 7723145.5 7422001.9 8972081.1 7996996.8 7720768.3 7605495.5 6317679.4 8568678 7792464.4 9466298.6 9318224.3 8898277.3 6533728.5 9348716.3 7908265.6 8884085.5 7351432.7 9469487.3 8216062.6 7726320.9 3787582.3 4774259.9 9097162.6 9183752.3 6927140.6 7450817.6 7597892.8 9101786.3 8283700.5 8089940.2 8279031.4 6556672.8 8100188.5 6917421.5 7777805.1 7582302.2 8157640.9 7266537.2 7485201.8 7563843.5 6747058.1 7590600.1 8843843 4818179 5037703.9 1958695.1 1700288.2 2466753.4 4322791.4 7734284.2 8652296.8 6825393 8111488.5 8491465.8 7940610.9 6804331.9 7518925 7288944.5 8205384.1 5801566.5 8067538 5949445.3 8614343 8236068.3 8796870.5 6879639.9 8814365.2 8459299.9 7800024.7 2719165.6 3471365.5 8024402.3 7197559.2 8828397.1 6886479.3 8131277.9 6435113.9 8340000.8 7983852.6 8828541.5 8964970.2 0 8476558.4 8740141.9 8342497.6 8367030.8 9631566.1 8411814.3 8010128.2 10221070.3 6281766.4 5109878.7 2473005.9 8987104.4 311.8936_31 - - - - - 311.8936 31 4 311.9014_25.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685524.1 0 0 0 0 0 0 0 0 2906766.7 364898.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4199749.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5977957.4 2730310.1 964643.6 0 0 0 0 1846160.3 0 0 0 324086.9 2663474.7 182677.5 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1886689 0 681596.3 0 823016.9 1382359.9 772567.4 503560.7 0 0 721664.6 0 0 1160306.7 0 0 542768.3 0 0 0 492507.5 0 2008111.4 0 770858.1 630436.4 1492579.3 1986710 2960204.3 0 0 0 1078039 790170.7 0 0 0 0 0 0 856496.1 0 0 0 1467908 0 0 0 0 534923.3 0 833748.1 934136.2 0 0 0 0 0 2713523.9 0 0 0 0 0 1103083.9 725609.5 0 456524 696803.1 0 0 242252.1 1250079.7 1227050.9 0 0 0 0 0 774481.2 0 0 709924.6 996157.6 0 627916.4 2074780.9 1948828.8 1026934.5 1835298.3 1591760.8 1734434.9 1067336.7 0 431620.1 302960.2 1283906.9 946313.2 453651.6 0 605905 2565681.2 0 0 1445970.2 214665.4 0 280585.5 243000.1 0 732932.6 0 0 671880.3 0 0 735800.8 0 0 1275937.9 0 0 742348.4 0 0 0 732390.2 312.1683_38.6 - - - - - 312.1683 38.6 4 312.1715_168.2 1505759.4 4230145.7 2099910.6 2771777 1800560.4 2687433.2 337011.6 1308777.5 0 700258.4 848244.4 1572270.2 0 2963438 632959.5 315048.6 1446185.5 2904325.3 1578695.2 1705471.2 721067.8 1060271.2 1518118.5 223005.2 3491393.2 4016350.1 3990766.8 121334.7 716704.4 531024.8 1558691.5 720154.1 82876.2 642356.4 351099.9 1945336.7 241957.6 1035679.7 999304.8 49784.8 1529897.4 380233 631625.4 586446.8 748178.8 2535204.9 80421.5 809021.9 2864542.5 2625494.9 780980.7 40228.8 1143685.8 1254872.9 0 1203216.1 635425.2 350169.3 0 0 1172518 7166332.5 0 13620399.2 1091174.3 0 0 0 0 840739.1 1028296.5 15418733.7 0 0 1930891.9 1979696.4 2946975.8 0 0 2257248 3792073.4 1548329.1 3369324.8 4011970.7 495976.9 0 0 0 0 0 0 268602.5 0 0 0 0 4093803.6 1597200.2 1655002 1779803.1 494715 566246.5 568333.8 349000.9 456274.1 313935.7 441337.3 331513.6 362054.7 422709 276946.3 417005.2 379710.3 590045.4 683297.6 532990.8 591016.9 502024.2 1095951.7 386160.2 396577.9 372984.1 396301 534487.5 476699.3 614174.7 493224.6 407178 516454.6 578601 534985.6 632798.8 673598.2 569991.6 755511.5 54729853.4 588174.9 336734.5 453644.3 394328 354459.7 469677.1 754660.8 743957.7 1499269.9 1446554 856121.9 855813.6 440853.7 1139324 3478856.7 3879900.8 1435447.3 1727681.5 0 7363348.7 0 0 0 1840974.8 2030136.8 0 982181.4 3697145.8 827329.7 0 0 0 251848.1 0 1699899.9 187789.4 152698.8 3976433.9 4284302.8 0 995493.7 908586.1 0 830399.8 0 779404.2 0 0 0 537164 357694.4 0 0 0 0 2256687.2 759909.7 67150.8 1481768.7 3641221 9341489.7 6059300.4 6168099.8 2429896.7 166923.5 167295.5 0 1021869.6 3906780 0 1522491.8 112810.9 43106.7 0 4047021.2 0 1390591 1086905.8 128166.6 302747.5 0 1547067.8 853185.2 0 0 87638.9 1079170 833260 434158.5 229304.6 7897344.2 2942887.3 1336648.8 314659.2 319028.2 0 610934.6 900849.4 0 320564.2 833164.6 1834104.7 146897.6 895864.1 191500.6 0 103143.6 2003165.4 2046578.5 1767077 21010626.4 312.1715_168.2 C07187;C08079;C19129 Venlafaxine;Terbinafine;Terbucarb M+Cl;M+Na-2H;M+Cl Multiple InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N;InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N;NA 312.1715 168.2 4;4;4 312.2179_68.7 0 0 0 0 125405.8 338859.9 125066.5 0 160963.4 271352.6 0 148750.5 104258.6 0 0 114460.1 0 144142.7 177251.3 230856.8 117319.2 332344.5 131236.4 0 163594.9 0 0 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1011149.9 1081219.5 1588428.3 802507.6 1199633.4 1670131.5 1017525.4 1097310.3 2055720.3 1016436.7 1181082 1311157.9 1409386.4 1370044.7 973293.5 1251693.1 2417140.7 1623004.7 1030554.3 1247366.9 1567508.5 1021407.1 1024199.1 921081.8 732104.8 1212760.3 1083899.1 985485.1 945021.9 1169823.6 1830831.4 1175074.4 1327512.7 927679.3 0 1416967.8 677862.1 1402625.8 1373412.2 1179457.4 903899.2 1693415.6 1422103.1 1079363.9 1045585.9 1550654.8 947114.9 312.2545_178 C10167 ()-Prosopinine M-H Unique NA 312.2545 178 3 312.2989_299.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510758 0 0 1198494.3 0 0 0 0 0 0 0 0 0 0 0 1804842.3 483816.5 0 1576615.8 5761402.3 491616.7 1274570.7 0 855952.8 587421.6 0 1279326.9 268382.5 213673.6 0 763992 1236792.6 1458871.4 579178.1 1207907 255232.9 271362.6 249955 260724.8 1349089.3 728922.7 304448.7 956300 1375878.5 495330.3 426663.6 1729717.8 570037.8 626645.2 548034.5 1250566.3 289211.8 339640.9 258582.5 637956.1 392339.4 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727823.1 1547473.3 1624359.9 740152.4 1271586.9 0 0 1199164.6 514259.9 890245.7 0 0 108563.6 1301080.4 2210247.2 2818599.1 656669.7 642585.6 1042601.1 6609.4 300613.9 550941.6 0 0 492758.3 650322.8 1775353.8 1843416.6 0 27315.7 782699.1 1328057.3 608064.6 0 0 312.2989_299.1 - - - - - 312.2989 299.1 4 312.786_36.3 0 0 0 0 977012.3 1036167.2 1133471.9 1044032.2 1103502.2 1239382.7 1219630.1 969189.1 772178.1 1181217.1 919144.1 1280701.2 1395006.3 1230351.1 1231536.6 1503396.1 888730 1246588.6 794551.6 1205147.6 1074996.2 0 0 1712384.7 1520494 1216233.5 1394751 1050330 824749 1035317.7 1493327.3 831262.7 1769965.8 1034723.5 1018904.8 1313321.9 1448260.1 1625927.7 778999.9 1014341.9 1467260.7 1343903.8 1088312.4 2201752.3 0 0 0 0 0 0 936655 1640993.5 832255.6 1094969.8 1208002.6 1288896 1267282.2 1780010.4 1480221.6 815993.8 1316453.1 1249519.2 1280444.8 1265970.8 1390401.5 1004643.4 1758329.8 1501895.4 1235591 1314500 0 0 1139114.3 1180749.3 1104214.8 1222567.9 1634176.1 1449927.2 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945537.7 1267321.8 1365683.7 1050423.5 1691296.5 1141493.6 1393591 559648.8 1061832.9 1520759.6 1365655 2020917.7 1192900.1 929550.8 1742694.6 993520.7 2790709.8 3400378.6 2699558.6 1861077.8 1461742.7 1456652.2 2002528.9 1404812.7 1946465.7 1194089.2 1384910.1 1503237.1 1268531.6 1478633.5 994539.3 1136417.7 1298293.7 900075 1216830.2 1089434.6 1934808.3 1401111.1 1255106.3 1526393.1 2162153.7 1756403.1 1581606.4 921801.1 1301371.4 1403681.4 1616233 1588761.8 1266563.5 1933935.8 1949532.9 2048309.2 1552787.2 2036962.4 1077546.9 1379606.3 514713.7 959793.8 1338532.6 939628.6 1638814.2 2663310.6 2923975 2609338.7 1537817.7 312.8933_103 - - - - - 312.8933 103 4 312.9031_23.8 3633840.6 0 2865186.6 1341455.6 4210194.9 3667977.5 3248798.7 4434121.7 3256192.2 2045229.1 2829109.9 3401047.2 3258506.4 3081350.3 2168783.2 3408633.9 1904735.5 2896445.8 3659699.5 2602908.3 2464812.4 4034719.5 3041105.2 3078168.6 4235600.5 1826850.1 1586029.7 3592257.8 4364012 2359296.7 3867298 3974569.1 3132261.3 2856869.3 2048596.1 3615294.5 2470273.6 4253615.2 2039910.1 1598854.8 1872393.9 3020711.7 2417948 3553737.2 2507076.9 2483970.2 2926581.3 2383992.6 2148442.1 1807353.6 0 0 2537083 1554845.5 1855071.4 4037888 4190727 1988258.5 2854951.2 2479374.9 2021888.3 3095918.8 3803451 2996421.4 2667605.7 2158233.4 3427410.9 2990809.4 2847155.6 3206111.1 3834787.5 2498331.9 3920212.2 3338583.2 1279113.2 1683995.1 4618840.3 3692747.1 2545116.9 3169480.4 2267839 4225770.7 2247080.9 3529577.9 3473219.6 2506251.6 2315574.1 3134806.9 2655193.6 3045099.6 4698437.6 2620853 2229787.2 3786171.6 3131359.9 3710879.8 3319308.3 1752174.6 2498576.8 1407690.4 2188733.4 1305557.3 1370017.8 2059331.1 3142191.9 2536647.6 2475758.8 3075148 3541591.3 2409934.4 2310809.5 3871882.2 3543339.9 2615508 1488105.7 3865939.9 3139218 2781990 2598403.1 2085765.4 3372763.6 3015751.9 2767279.1 1446213.6 2183997.7 4054379.1 1912838.3 2628093.5 3503357 3686798.8 3699934.2 3871308.8 3231248.8 2501081.5 3745185.6 3304618.7 3968623.6 0 3273772.2 3806860.2 3388552.9 3110863.1 3875437.4 3411425.9 3687440.5 4272391.7 2168296.6 1917308.1 1565257.5 1028119.1 1486728.2 1362866.1 2813936.7 4179881.2 2996621.2 1857343.2 1971311.7 3325306.3 1548669.4 2302489.8 2833580.6 2783329.4 3798912.4 3248739.2 4396076.7 3354324.9 3842843.7 3840003.2 2134592.7 3650187 3300986.6 3071131.7 2684295.5 1972508.8 2011262.8 2766972.6 3601687.7 3717470.8 3794727.9 3385367.8 3128071.1 2641864.9 3487393.9 2915898.9 3446634.4 2560715.5 3123869.6 3369001.7 3901290.4 2845618.4 3654042.4 2831169.1 3408817.6 3532621.5 2917039.4 3981154.7 2272756.1 1839314.7 1466841.7 1146201.8 1123769.1 1922466.5 2972666.8 2980220.3 3077504.8 2531452.4 3899753.6 3614791.8 3618168.5 3841702.8 2296152.6 2512161 2269569 2744417.6 3919313.2 3591618.3 3077524.5 3446564.6 3251379.8 3386303 3468340.9 3778150.5 1490036.8 1582428.6 4580805.3 3860264.5 3504896.1 3290485.1 3634545.1 3082822.2 2474884.7 2735260 3006272.1 2928307.1 0 3337348.8 2695499.4 4078194 3220775.8 2297311.8 3445694.6 2755868.9 3162169.3 2229695.3 1682150.9 1185222.1 3625899 312.9031_23.8 - - - - - 312.9031 23.8 4 312.9292_18.9 0 0 1104750.5 0 1717732.2 157895.6 0 995869.5 420358.1 2737868.2 184486.9 937122.3 617670.9 1060603.4 2962702.5 151938.3 1237171.5 557076.6 141030.8 1194566.8 509658.3 2347889 530962.6 2233285.7 407593.2 196908.5 775011.3 857076.6 0 144005.4 1055285.8 721575.3 999800.4 861982.2 951321.8 1082683.3 2491698.7 597821.7 683079.4 1515102.8 567363.8 928765.8 1220205.5 1073160.8 1235194.9 2317610.8 105186.9 134494.8 2944758.9 0 0 0 0 0 1059868.2 1669067.6 0 3338218.7 229830.4 1050555.9 597657.7 958321.8 857014.2 1270403.2 1069566.8 483922.2 247391.2 1458159.2 270615.8 1063703.1 3354676.7 0 232488.2 1123386.5 0 0 2898740.3 284436.1 827161.5 943836.8 533198.9 525096.2 252498.2 759956.1 0 790408 230619.1 2248795 0 1353727.7 2393470.8 814007.8 1290304 539262.7 1006299.1 669631.5 529633.8 0 0 0 0 0 0 1385030.3 566208.5 887606.1 0 0 0 399585.5 3511890.3 885594.2 20011.7 0 874040 0 0 330062 904349.1 1337685.6 559069.5 1856268 1018716.5 0 351956.9 1495098.8 466110.7 725127.6 1066537.8 1909672.1 1680308.8 2603033.9 988161.6 1175355.5 567379.6 1548917.6 1442036.2 0 646046.4 1804491.1 164130.6 643770.3 1406079.5 647792.9 1896159.9 0 0 0 0 0 787953.5 2128.5 646521.6 716880.8 0 0 1600318.1 2347654.6 1567687.6 39285.4 1422823.6 1340187.9 1119877.8 1053007.4 1454945.7 986999.8 2158614.2 0 802056.9 4640.7 1688348.3 876354.3 30135.8 1381262.2 1575860.5 0 26179.3 1072297 2306705.1 852796.8 431441.2 1816339.4 0 1023396.7 3064270.1 1883199.4 314566.6 1175122.1 0 1481576.5 2502583.9 1078860.7 1695889.4 728269.9 1091687.7 724889 0 0 0 0 0 0 531937.8 1114938.7 1628120.2 775135.8 0 441185.9 0 457644.6 1071636.9 0 0 627565.2 1411709.6 2712927.8 66881.7 1879775.4 804369.6 1763568.4 2012670.3 0 0 0 1034158.8 2437952.3 1788285.6 471794.1 2280740.6 194191.1 1296593.4 773149.1 645096.8 0 0 331155.9 2325561.8 0 872125.8 645436.1 1895457.1 504403.2 0 0 0 0 0 312.9292_18.9 - - - - - 312.9292 18.9 4 312.9512_20.7 0 0 0 0 3074266.4 0 0 0 0 537988.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8748794.3 0 0 0 0 0 0 0 0 0 1303486.7 0 3257408.9 0 0 0 0 0 0 5140890.4 0 0 0 0 0 0 0 3720772 4197661.4 4407503.1 0 0 0 0 0 1872169.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5679048.8 3582379.5 1167162.9 6117477.1 0 0 0 0 0 0 0 0 0 0 3272560.1 0 0 0 0 0 0 0 0 1204298.6 745901.1 2939578.8 2898452 692301.1 948625.9 11088575.9 0 0 4807662.7 0 0 0 0 0 0 0 0 7208980.8 2187671.9 0 5243758.9 0 0 0 0 343849.1 0 0 0 0 0 0 0 0 0 0 0 0 0 167022.9 0 0 0 0 0 0 0 0 3254510.2 3488183.4 4998879.6 0 0 0 0 0 766352.6 0 0 0 0 0 0 0 0 0 3212332.5 2992004.7 0 3426844.5 2301806.2 0 0 0 0 0 0 0 0 0 0 0 3809258.9 0 11120474.9 0 0 0 0 2561895.4 0 0 0 0 0 0 0 0 0 0 646515.3 444562.6 62502 0 0 0 0 0 2872816.1 3740787.4 0 0 4827598.4 4269100.8 2160429.2 0 1540204 12879771.1 0 8306973.9 3729223.8 4496543.9 0 3956076.6 956810.2 506789.9 0 0 0 3744387 0 0 6624607 0 0 0 0 0 8020427.8 0 4549788.3 0 0 0 0 0 0 0 0 312.9512_20.7 C20440 alpha-D-Ribose 12-cyclic phosphate 5-phosphate;5-Phospho-alpha-D-ribose 12-cyclic phosphate M+Na-2H Unique NA 312.9512 20.7 4 312.9614_26.6 4489596 3089290.4 4428997.4 5236870.8 3752230.2 4117097.4 4445923.5 4378859.9 3834195 2804168.6 8853265.5 3306395 3830600.1 2767415 2496317.1 2822553.4 2467039.6 2999676.8 2648260.2 3634423.4 2064354 16307878.7 1592357.2 3439466 5213236.8 4570636.9 6878451 2631439.7 2401198.2 4879866.1 1974791.8 4238039.8 12195850.2 11806717.1 5643902.1 5295395.3 2846847 3569343.1 5838449.6 4331459.6 5038436.9 2653389.5 6077831.3 5034815.7 2630674.2 2377519.7 5817117.6 5167023.3 4316465.3 3472451.7 4946974.1 6695046.9 0 11524899.9 3292242.3 2545252.5 2271477.1 2719708 5257902.9 3113147.5 4233390.3 3381759.9 5702349.6 2706161.9 4171879.2 3099773.1 10914287.4 14577236.6 2673689.9 4889962.9 2900956.3 6389225.9 1930949.5 3232022.1 8444921.1 9512188.9 3192892 2543387.8 2707889.3 1636223 2762587.4 2090435.1 4276298 2620276.3 3016824 4903856.6 2700933.3 6627032.5 2943981 7723056.1 2543577.8 2111660 2897736.8 5088086.4 4731388.1 4404418.1 2379168.4 5930084.6 6652750.8 7218369.1 7328274.6 7559495.1 7843638.3 5271959 1734369.2 3131111.8 4632563.9 4966014.9 5025127.8 2088361.7 2345035 3259598.6 2657417.3 1750285.6 2789436.7 7193373.9 1812219.5 12026178.4 5708798.2 7566384.2 2673553.9 2578865.7 2046188.5 5581887.2 2662306.3 5720014.6 3617290.9 6506779.7 12212622 3338893.3 4244233.2 2471603.8 3422224.4 4200166.7 2001028.2 2918515.7 3656197.3 0 2708108.7 4140310.9 2633137.1 2000109.8 6018455 1262989.8 3294177.1 2802696.8 9240640.7 10114266.1 8935867.9 5114229.6 6460011.1 927503.7 3400149.9 10553789.2 3286460.4 3108499.8 3242349.2 1734290.1 1817318.6 4367698.5 2737439.7 5777830.6 10551616.5 4726718.6 4080724.7 6062185.5 7512617.2 4442951.1 5040727.5 2275856.3 11466651.2 3006391.5 3394224.9 4638230.5 2085652.9 4956986.4 5702013.2 2687890.6 3670266.4 2777025.6 2696491.1 3140472.7 2256388.4 12050309 11311342 4030334.7 3721431.5 1880085.3 3156715.4 2623134.5 3446497.7 3028649.7 3486130.3 3570976.7 3318568.3 1829545.8 8411337.2 6202230.6 5442808.2 6490592.2 6258621.7 7540117.1 4224771.9 1324689.4 3053403.1 2365297.2 1415730.6 2468966.2 2517877.5 5896704.8 5834120.2 14095526.8 2020446.9 4208384.8 2757582.4 6208156.8 3049853.9 4320426.7 6573874.7 2544392.9 4012916.8 2790951.9 9460656.2 9483337.5 2789294 3789886.6 5362990.1 1748321.7 7450681.4 1414259.2 1664256.8 5437714.1 7221588 6757472 0 2181894.5 5084567.9 3753522.4 0 3306755.7 2193766.6 2218322.9 10601632.4 3526281 4059172.2 4158020.8 3903362.2 312.9614_26.6 C18398 Dichlofenthion M-H Unique NA 312.9614 26.6 3 312.9729_42.2 1402082.2 1395546.5 3176407.1 1993830.3 2607657 1360380.6 1529968.9 2056487.5 1439984.6 2284222.9 2320131.1 2146329.6 1294351 1559904.2 2431027.2 2172594.4 1814668.1 1673335.5 1322958 1803793.4 1537659.4 1488150.8 2038877.8 2002305 1679644 2087411.1 2181717.6 1835503.1 1565457.2 1357380.3 1240649.5 1413402.5 1301775.6 1101916.2 1625659.8 1131771.8 1148391.6 1182424.6 1280816.2 1080299.3 1243993.1 1592596.3 1287275 1105106.3 1195331.8 1305172.7 1253488.6 1435302 2627194.1 2114981.4 6321175.6 1481485.6 2193140.6 531136.1 1659284.9 1056648.1 1057372 1183502 762116.6 804767.8 1033367 919979.5 1074332.5 1083667.1 2256490.1 3183985.4 1744159.3 1312370.8 1229099.8 1492078.1 1397698.9 1229393.2 972368.4 1104441.4 1755842.8 2116625.4 1403869.2 3179864.5 3314264.3 2521064.6 2359542.8 2009292.3 2992649.7 1980231.7 1845316.9 1972559 2027588.5 2515909.6 2735819.9 3055722.9 4198214.6 2311133.4 2336764.3 2220972.4 1689316.8 2125721.2 1613052.4 1650870.8 818837.1 0 1545117.2 877465.3 829903 3021097.9 3384540.8 2142097.7 2717169.4 1899524.9 1501764.4 2333533.2 2100648.8 1175404.6 1699262.5 1773587.4 1637822.7 1709874.6 2623980.6 2945202.4 1657535.5 1135605.3 925915.7 1247448.6 875627.6 0 1209421.4 755679.3 2766754.3 1552310.3 2668843.7 1583329.6 1384516 885530.6 1594033.8 1077836 772392.9 2434552.1 1717566.6 0 1575681.7 1860420 3333913.1 3124033.4 1848371 1811172.9 1863039.8 965251.1 3059016.5 427620.5 2519248.5 1614473.8 966361.9 1124727.5 1937692 2447022.9 4684560.9 2212013.8 2417488.2 2683282.2 2019122.6 2177460.3 1278965.1 1064786.5 1315875.7 1479717.2 1211181.2 3774227.4 2447855.5 1839819.4 1996544.9 2631121.8 2242269.9 1353240.8 1326050.8 616447.2 857403 1447493.3 1300950.4 1394498.6 1614322.1 1209205.3 1427598 2011932.4 3484770.5 2460880.3 1705775.8 1178391.3 1595763.5 1240803.4 1229397.9 919027.6 1004351 1550220.6 1328711.2 1509740.1 3051305.8 2064380.4 2253892.3 2235945.9 931870.8 3072228.2 2742231.9 2309480.9 2397302.8 2209648 2164797.7 2086504.6 2040823.8 1894778.8 1765273.5 1698416.5 1724467 1716019.5 2252683.5 2169496.9 2260040.6 1696189.8 1398773.4 1678798.7 1565129.7 1031116.7 924267.2 1213204.3 0 0 1328972 1885661.2 2377171.2 2095873.7 1577827.2 826261.1 1054856 853383.8 617611.4 1071003.2 0 966505.6 1546938.7 2546672.9 1688036.9 2398205.2 990093.8 2496450.3 2343091.8 774652.4 1343436.6 650944.4 4231234.7 312.9729_42.2 - - - - - 312.9729 42.2 4 313.0181_48.5 0 904685.6 827714.1 1033671.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322050 0 0 0 1480090.7 1655228 0 1344733.8 0 1633186.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1354779 1269881.6 942329.5 1031389.8 885166.5 1924739.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993396.1 1032229.4 0 0 0 0 0 0 0 0 0 1286093.8 0 0 0 0 0 0 0 0 0 0 0 1801423.9 501010.5 895368.1 1022775.9 1084497 1055041.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300883.2 0 982568.6 0 0 0 0 0 1821371.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1340598.1 764032.9 1308944.3 1064098.5 1525117.6 1399879.4 2099498.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645911.4 1352408 0 0 0 1089948.5 1437878 119708.6 0 0 0 0 0 0 0 0 0 1550027.2 0 0 0 0 0 0 0 0 0 1085117 1169153.6 1266131.4 1014110.3 982759.9 1642082 563760.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1176791.3 1687761.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 939691.6 1135618.6 1652428.5 0 313.0181_48.5 - - - - - 313.0181 48.5 4 313.0529_30.1 0 112694307.1 102235700.4 102720998.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105512548.2 108240190.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92206740.1 92521815 111415571.1 272824762.9 306076401.9 272292692.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219619866.3 215842054.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17712529.5 43079321.4 181354240.9 221122334.5 89800146.8 55903790.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45025189.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191854235.1 236855770.4 404874818.6 132981146.1 135048965 52527436.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226485313.6 52169164.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88347342.3 77272938 154967640.2 207820160.5 81048893.4 78461611.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268007313.7 231192369.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26562362 20823233.5 27866612.2 0 313.0529_30.1 C07498;C07590;C11185 Malaoxon;Rofecoxib;Nuarimol M-H;M-H;M-H Multiple NA;NA;NA 313.0529 30.1 2;2;2 313.0654_35.7 93961816.3 873114220.4 1013371067 1018695603 92791400.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1144239896 1196894469 93579645.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788314806.8 804522221 1055084701 1086726349 1283063768 1259290019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178801964 1124579047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908021706 920834812.4 944809636.5 1090219550 1050919769 1059854174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 999673733.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996165750.4 1097197230 1183949080 937187652.6 945180290.9 175820490.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1083244327 402897639.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 892982399.1 511853256.2 1107374288 1096275774 1126810200 1122311174 82247989.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1246309291 1240079552 82369324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780374334.4 791011363.1 805277437 83974644 313.0654_35.7 C02220;C14293;C17358;C19545 2-Aminomuconate;2-Aminomuconic acid;o-Aminomuconate;5-Nitro-2-furfuryl methyl ether;NF 45;Clavam-2-carboxylate;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione 2M-H;2M-H;2M-H;M-H2O-H Multiple InChIKey=ZRHONLCTYUYMIQ-HSFFGMMNSA-N;NA;NA;NA 313.0654 35.7 4;4;4;4 313.0785_194 1086455 1472516.2 1108909.7 1410042.1 1414567.7 1584090.6 2160422.8 1735307.8 1569238.8 1695563.3 1469958.2 1459798.4 1578889.7 1464458.2 1502838.8 1591302.5 2517561.5 1726525.5 2572917.4 1693926.2 1856091.3 1946282.6 1619121.7 1834129.4 2543311.5 1419621 1356368.3 2138229 2346026 2519038.7 1870692.3 1831287.2 1805227.7 2150272.7 2563005.2 5255006 2447776.6 3185917.5 2321286.1 2199780.6 2429670.6 3280880.8 3058494.8 2815853.6 2904367.5 3046008.5 2889081.2 2868748.8 1641453.5 1930349.7 2728904.5 1185193.2 1011505 1134709 1337067.6 1711894.5 1471619 1450191.1 1396550.3 1703629.1 1396750.7 1722770.3 1543873 1802200.1 1754136.9 1920294 1579669.7 1829390.4 1786748.3 1972873.5 2159385.6 1860339.1 1662484.3 1596904.3 1193916.6 1267039.1 2416743 2164432.4 2460799.1 2584904 2916221.9 2294785.6 3249306.5 2442688.2 2554523.7 2433098.8 2662749.6 2686976.6 4742742.7 2973174.5 3696855.7 2673919.4 2781149.8 3974945.6 2616299.7 2317394.1 2841267.2 1665617.3 1538430.6 2224860 2243064.1 932346.2 1099057.5 1905927.6 1786646.5 1644708.6 1850070.5 1628612.1 2078828.2 1855967.8 2652422.8 2186720.4 2252742.8 2038940.6 2345106 2401248.8 3386774.3 2122336.6 2180231.3 2837287.7 2180489.1 2421747.8 2264635.2 1093608.9 2936340.4 2269194.6 2567768.9 2627593.3 2069138.8 2217646.8 2161901.6 2561108.8 2528609.6 2339674.9 2210957.1 3701894.2 2323427.1 1195207.9 3674250.1 1572916.3 2368057.3 3148397 2506896.4 4147585.9 3901144.4 2527580.5 1541896.7 1590069.4 1714951 1131771.8 733366 1199595.8 1751627.4 1038478 2382014.5 2049963.4 1768499.8 1431298.4 1530649.8 2841806.8 1673082.6 1613625.5 1316347.3 1462786.9 1420237.4 1769976.7 2731599.5 1516103.7 2017510.2 2157462.1 2744563.3 1964461.6 1556758 1126189.4 1585547 1814594.4 2843989.2 2503605.9 3572860.4 2177696.6 2717112.4 2538399.8 2493267.7 2388601.3 2055650.9 3004601 2507661 2909412.7 2315623.3 4352211.1 3742938.1 1482064.2 1927880.6 3096778.8 2404846.5 2116269.3 3104042.5 2199640.7 2767845.6 1306662.3 1238784.7 1313426.2 1817890.9 2042590.8 1531993.5 1671057.2 1577280.1 2008656.4 1833388.5 2005121.6 1706800 1924155.7 1933909.6 1828523.8 1885761.3 2017826.5 2101552.9 1930439.5 2227981.3 1705687.3 2263873.9 2148406.2 1304071.7 1342489 2291602.8 4551481 2654627 2347098.6 2097603.3 2500256.7 1974953.4 2519665.3 2629759.8 2288908.6 1597232.6 2627326 2201485.6 5698315.3 2300809.2 2426414.7 2323405.3 2647700.3 2125416.3 1322430.3 1787024.1 2069961.4 2571305.9 313.0785_194 C00896;C11022;C11023;C14325;C19339;C19340;C19388;C19389;C19500 Tos-Lys-CH2Cl;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 313.0785 194 4;4;4;4;4;4;4;4;4 313.0801_55.8 273721.7 24649.8 0 423601.2 0 146683.6 109391 294244.4 578262.8 397727.7 77803.5 433182 166882.8 929226.3 205987.5 171728.3 271025.2 455952.9 421514.4 93935.4 169423.8 75662.9 17305.7 313705.8 26826.3 481439.2 3037295.2 223655.4 293511 96225.9 188409.9 205313 0 40818.9 9781.6 395096.4 0 0 482870.5 83347.7 0 495778.1 235328.7 74536.2 177715.8 219180.8 184627.6 187593.2 1089293.7 0 621056.4 651271.9 1098054.2 1127690.2 129049.4 175702.2 0 0 148604.3 144373.6 9677.8 109603.4 233645.4 77379.7 182619.5 82734.7 557113.3 84182 175666.2 101628 94896.2 14773.4 10003.3 45601.9 1744731.5 2386352 148292.7 10249.2 98621.2 3215.9 0 122075.1 25261.8 216316.8 153762.2 267259.8 206017.8 92849.1 118625.8 14977.1 0 164006.2 97581.3 72730 148570.3 92058.6 148787.9 584104.8 118200.5 1901679.3 422016.9 609880.6 288512.7 157315.9 214017 279337.6 121388.7 140028.9 167588.1 176587.9 201638.4 271698.1 160570.4 109926.7 181771.3 270467.8 158825.1 171007.8 269908.8 285567.8 218679.4 133797.5 174889.2 4014664.3 183129.2 125236.1 102842.7 254564.1 118670.6 160113 167988 125830.6 170675 117897.8 383846.9 247049.5 545791.5 122362.2 175924.8 126430.1 115144.9 144115.4 181539.8 79226.2 208572.8 116992 317899.7 615258.2 257795.2 1350869.7 2850885.8 0 0 0 143423.3 151398.2 125915.8 0 67304.8 141873.8 172587.8 141896 67417.4 54256.3 283739.7 232756.3 68939.7 90731.4 66828.8 17139.1 192056.5 25600.7 100049.8 349544.1 0 361187.9 80783.3 195760.7 160016.5 361809.5 157552.3 235480.6 222691.6 307382.3 97920.3 178100.1 157536 270198.9 111405.5 169489.6 240947.4 186574.5 222922.5 438949.8 148419 244205.3 2393077.4 22694.9 436570.1 270120.2 478888.9 166843.1 133506.6 96993.6 112544 120885.1 111744.2 159545.8 99105 391715.2 103177.6 108523 43976.2 91345.5 527985.4 133587.8 138766.8 164753.7 200329.1 68691.8 164567.6 76958.8 288631.1 3189636.8 55727.1 189671.1 129410.3 227239.5 115615 32857.4 151577.7 185844.5 225244.2 183459.6 84634.1 52038.4 23082.4 292262.1 854720.4 189396.5 47777.1 96530.9 235428.1 155506.2 624308.4 2277958.6 36239.7 313.0801_55.8 C00896;C11022;C11023;C14325;C19339;C19340;C19388;C19389;C19500 Tos-Lys-CH2Cl;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 313.0801 55.8 4;4;4;4;4;4;4;4;4 313.1195_84 1920927.5 2738772.3 18509650.6 16474079.4 1216630.3 1427384.2 1947876.5 1142239 1227822.3 4236531.9 26161833.1 2247335.2 2315915.9 1870299.5 3332513.4 942866.4 1795767 3369141.5 11274421.1 1434256.7 2084834.9 1368153.2 1651359.2 2922342.8 1700591.6 20476406.1 20607938 24099826.5 2123341.1 21659063.2 2681839.5 1967627.3 13960905.9 1962722.2 8644862.5 2806336.7 8947102.7 1779732.1 2233253.1 3334214.9 3058347.6 3945347 8529790.7 1150266.4 2788780.6 1494679.5 1143750 1684054.5 18836684.9 21315407.4 9812618.2 8103253.6 21540070.1 22016032.6 1383791.2 2588645.2 1217230.1 1519050.5 1439284.4 1528010.1 2005729.8 9895922.7 2343686.8 2028861.3 1558830.3 4802369.6 3131463 4485343.3 1892266.2 1846841.5 7973286.7 10844288.7 1834367.5 3938895.6 28504233.9 28462378.7 2571153.9 2063735 2303267.7 1658269.4 11697586.9 1871812.2 6515635.3 1855211.4 5484508 3222866.9 1624656.1 2274379.9 1469327.1 7621178.9 3178812.5 6569937.6 7554958.4 3109277.9 1363486.9 3232250.8 3477454 21565951.2 23123896.7 7469063.6 12958046.4 19842928.3 20060538.8 2137093.8 219213 480727.7 8638806.9 2258027.6 0 4349938.4 5951087.2 160355.4 9622639 2110479.3 7273794.3 1873566.5 7408900 11918196.5 2070114.5 262726.6 5847493.6 22499689.7 32903.2 18764367.9 943316.7 400490.6 9597981 1419307.3 4972576.6 716484.6 392550 18271362 4733644.9 3187217.5 1103694.2 13973343.1 5140540.8 203578.6 545906.8 493300.2 2740370.5 2591521.4 12269454.9 3910852 5751814.3 1299370.1 25326469.1 27715732.5 7534827.1 8197309.6 14323173.9 12249341.9 6964181.6 1397464.8 7151771.7 1010126.9 1025166 5091323.6 11100519.4 1708356.3 4036067.9 992938 7368836.9 1421824.4 16302690.8 11146727.9 1122488.5 1754257.7 12767808.4 1675514.9 1851554.8 1325272.3 3732433.8 17025414.8 11064645 38988725.1 6507676.9 2164440 2530510.4 2108128.2 6475021.5 5042740.7 1182328.7 8019906.2 3633400.1 965851.2 3068822.2 1238868.5 3641890.3 1236791.2 1676381.9 828757.2 2608872.7 2430931 2531652.2 1970486 21938719.7 26749170.5 10278534.2 15098862 20669370 21073590 2758832.8 2117693.9 3858167 5344779.7 3801218.2 2947416 1879581.9 5598590 1682933 1139404.4 3982906.6 2593173.9 1828063.6 2520602.4 1345673.1 4157068.5 1303344.9 1729893 1862353.5 3127147.7 25026100.4 19474773.8 1096674.7 1903974.3 12611734.5 1751867.5 2148492.4 6223263.7 2278209.6 23667729.7 1151920 2652586.6 0 2550404.4 931239.5 3491249.9 5824286.7 4106370.9 2323302.9 2315954.7 2694586 20080429.2 22129121.5 14702449.1 4912956.6 313.1195_84 - - - - - 313.1195 84 4 313.1348_18.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177797.9 0 357099.6 0 977538 0 0 0 183283.8 197572.9 0 0 0 850635.8 219878.1 409467.9 207124.2 0 0 225709.9 278181.1 0 190882.8 206868.9 209396.8 214585 223115.6 194007.9 276491.7 317867.9 312872.6 346852.6 333611.3 375167 0 0 388219 0 0 0 0 100560.3 0 96894.9 101137.9 247165.4 241092.4 99909 159043.5 0 132319 223179.9 429162.3 179516 324853.1 282130.1 379444.4 207806.9 231706.9 439113.9 0 0 265362.9 518743.4 449224.4 396832.5 286867.8 557912.7 640349.5 270969.3 291131.7 419777.6 358810.8 304135.1 1122543.2 240148.8 363343.7 214836.7 365677.2 455727.2 250333 456894.6 479933.9 0 0 0 0 0 0 107525.4 337590.4 211177.9 288328.6 261323.6 435070.5 460265 435721.2 323573.4 360352.8 413154 336865.4 270475.7 239900.7 145737.9 190457.2 287462.7 265384.6 267443.8 193031.4 0 320265.9 371337.3 603546 295510.2 215419.5 342813.8 217088.3 238230.9 459743.3 403122.7 292181.2 204650.2 213856.1 297011.8 284725.6 1143015.6 591042.7 290065.1 655602.8 355959.6 466055.9 901254.3 299854.7 0 0 0 0 0 249459.4 0 620073.4 0 160828.9 60836.2 109805 262392.5 187962.5 335290.3 108047.2 157878.5 187546.1 603960.1 236901.6 0 171624.7 427879.6 136723.7 503886.5 243547.5 0 0 215090.8 291830.6 417683.6 330935.6 625304.6 332830.8 411236.7 172393.7 329413.4 325164.3 227621 375292.8 593145.5 631116.2 446395.6 416087.1 539409 611920.9 403921.5 410229.9 654878.6 0 366614.6 189452 909564.9 0 0 106580 10065.2 350711.3 112227.8 194184.2 152750.2 187594.2 101731.6 199432.2 180910.3 246129.8 297556.8 257030.8 383925.2 496824.9 177851.9 417268.5 361573.8 213552.1 453826.7 333458.2 0 313414.5 476752.5 330761.5 517690.7 406869.2 620619 463673.5 279946.5 247919.2 192971.4 0 448650 458669.8 512185.6 97178.1 546458.6 358967.7 473371.6 294493.9 0 0 0 897149.3 313.1348_18.9 C18770 Triazamate M-H Unique NA 313.1348 18.9 3 313.1446_59.5 0 0 0 0 0 0 0 137653.4 0 0 0 761782.7 0 106337.1 0 0 0 453843.3 149491.5 0 0 0 0 606711.5 0 0 0 0 0 633485.8 0 148858.4 18939.4 0 215896 0 642970.4 0 0 0 0 293382.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187828.2 82387.1 0 0 93182.1 0 0 0 395754.1 0 103413 553878.4 0 350213.1 0 0 0 0 206467.6 506448.6 0 524826.8 491369 486309.1 0 0 248701.9 0 70061.1 0 60919.6 640843.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78261.4 0 343672.1 0 0 0 545470.8 0 121752 0 0 0 0 0 0 0 0 0 0 0 46784.8 528455.6 0 129927.5 484409.9 510434.7 0 0 0 0 0 0 83000.8 0 249967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174422.8 0 0 0 0 0 0 680708.3 0 0 0 0 0 0 0 145833.4 0 0 0 0 0 0 0 779615.1 0 0 0 0 0 0 0 137594.4 0 0 0 0 0 0 0 0 0 0 321075.4 0 0 245353.5 626970.9 657847.5 0 0 0 0 0 0 0 0 0 293140.8 0 0 0 0 0 0 0 0 0 0 0 79116.3 0 0 0 0 49133.5 0 0 0 0 0 0 0 0 313.1446_59.5 C06918;C09267;C11866;C14252 Clomipramine;Heliettin;23-Dehydro-gibberellin A9;23-Didehydro-gibberellin A9;13-Dibenzyltetramethyldisiloxane M-H;M-H;M-H;M-H Multiple InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N;NA;NA;NA 313.1446 59.5 3;3;3;3 313.1647_167.8 133918.2 762504.8 184515.7 520999.6 309861 185563.6 0 5808421 0 104665.5 1569351.2 219132.1 981.9 354404.2 0 0 0 475982.1 169322.8 218098.5 0 55191.9 101257.2 16763.9 442581.4 444892.6 772369.8 1861702.7 0 1443914.9 105436.2 5655615.8 0 145996.3 143157.8 329294.6 460624.8 53369.2 126068 0 250119.9 0 0 0 94852.3 327686.4 0 166497.4 212076.8 696140.8 183202.3 214397.9 178732.4 79763.8 261033.3 327880.3 190019 106978.2 0 0 245233.5 1483005.5 23082 2503369.3 235374.2 225573.1 260710.8 0 193488.9 259729 255846 3078843.3 0 0 332726.8 406220.9 678909.1 19989.5 458687.9 516828.6 691827.6 378821.9 633399.3 853796.7 274431.5 0 0 212840.8 0 364.9 0 100006.9 32250.5 0 0 0 7332295.9 405311.4 432573.3 387331.9 290128.6 246250.9 320934.5 198040.4 204571.9 293355.4 219158.6 187471.1 0 198661.8 244519.8 205986 185892.8 267128 290603.2 242793.9 347368.1 243876.9 406808.2 185752.7 944256.7 259817.2 213360.2 291366.3 214729.7 270921.2 267616.8 217825.8 270601.5 288118.8 276544.9 295651.6 268177.3 258783.3 300019 12522754.6 272021.8 205375.7 240817 200995 233995.2 209831.8 778756.8 287217.2 438095.6 519961.3 285543.2 217066.3 0 0 492386.1 585857 886041.2 154271.9 47694.8 1222205.5 0 0 0 147642.9 421459 281403 0 444843.2 526025.6 137503.1 151856.9 3874300.1 909816.1 0 148190.4 0 0 595779.4 315962.1 0 268686.5 0 142765 0 25919.7 419460.2 0 417753.3 6106017 0 80155.3 120950.7 0 57574.2 497760.6 564125.9 0 1743005.4 0 541813.2 1523825.4 924745.8 1012092 347065.2 0 0 0 0 580834.4 0 130122.4 0 59618 96831.1 536836.8 0 1348010.3 188254.1 19373.7 0 49078.6 145794.5 0 390512.9 364434.6 0 263374.7 343802.1 157086.6 80096.6 1090728.5 379397.2 138700 1159512.6 169245.2 7940931.5 0 0 0 0 3085655.9 171058.3 0 100479.4 0 328846.7 128865 318327.5 325594.8 378801.1 3545705.9 313.1647_167.8 - - - - - 313.1647 167.8 4 313.1807_123.2 0 263431.3 372195.9 481728.8 265603.2 124446.1 122184.2 229586.1 241786.5 512421.1 345411.2 269856.5 258744.6 340608.9 117595.5 166479.1 182644.7 321196.5 257319.7 255238.4 343269.1 509459 27933.2 701794.9 618508.2 497292.6 450480.1 401811.8 184110.5 196306 238121.1 235637.2 49119.3 291165.5 785021.6 174067.2 564164.7 506142.6 363182.2 340843.4 221548.2 318516.3 119526.3 181372.1 658970.3 200693 315079.7 689200.6 348299 397564.4 503131.5 387867.1 381902.2 433204.8 431806.3 179373 380598.3 471353.7 163237.1 381218.5 470088.6 867362.7 119069.6 295169.6 252632.9 120685 117234 324107.4 172815.2 134067.2 189078.2 311771.7 576790.6 206561.9 384282.6 467645.8 179795.1 342612.1 149040.2 131596.6 629820.7 336343.3 182911.2 211773.3 488704.4 143671.9 434606.2 129353.2 165179.7 310060.9 749333.3 686968.5 476908.1 243999.4 207502.7 224634.4 207442.4 323122.9 463033.8 423315.9 438152.9 426665.3 454699 230229.7 9086 212763.1 471812.2 528478.2 233231 362524.3 391130.4 306477.8 432073.9 161659 108962.8 117507.9 375975.4 530510 632788.8 496330.3 225184.5 500979.2 250900.9 503383.8 294774 459330.4 341753.8 311833.2 39216.3 374816.2 46044.4 307692.8 397535.3 414246.3 89208.8 271387 288158.6 318280.3 508963.4 360943.5 0 343160.5 273087.5 238156.8 0 405771.8 554502 619419.5 489827.2 461261.8 419757.3 363078.8 0 493184.6 245736.8 168149.5 106190.2 121865.5 93530.5 551796.2 365186.6 387053.4 122317.2 358444.5 515951.4 667317.9 184739.9 168879.5 330995.5 73411.9 226608.6 445710.8 316683.2 472062.3 335744.7 191304.6 120055.2 495679.5 229843 249396.2 442681.3 437981.9 150925.6 265012.6 200339.2 333209 244109.5 314605.5 193889.8 233371.4 215724.1 233708.1 227316.6 0 186907.5 689199.5 674100.8 671670.5 658583.8 433764.8 399864.2 439689.1 312703.5 138806.3 29707.4 506110.8 239881.4 444962.2 355234.9 192451.5 650836.6 351096.2 548805.7 351639.5 213025.3 185618.2 378303.9 609505.1 384387.3 102792.6 70580.4 206520.6 479990.5 533240.7 0 316071.4 526476.3 203173.2 97800.3 344876.4 224305.1 260563.4 256390.7 345262.7 0 121090.2 568631.3 374114.3 192198.7 174588.5 100903.1 555083.7 57250.5 352171.6 389254.1 616935.1 0 313.1807_123.2 C09119;C09194;C14670;C14930;C14999;C15228;C16678;C18015 Jatrophatrione;Taxodione;17-Ethynyl-10-hydroxy-19-nortestosterone;17alpha-Ethinyl-10beta17beta-dihydroxy-4-estren-3-one;10beta-Hydroxynorethindrone;3-Methoxy-androsta-35-diene-717-dione;10-Hydroxyestra-14-dien-3-one acetate;beta-Estradiol 17-acetate;Estra-135(10)-triene-317beta-diol 17-acetate;17beta-Acetylestradiol;all-trans-4-Oxoretinoic acid;Momilactone A M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=GGCUJPCCTQNTJF-FRCNGJHJSA-N;NA 313.1807 123.2 3;3;3;3;3;3;3;3 313.1925_244 2858284.4 2146907.1 3086202.5 2831867.9 2654211.9 3141652.5 1742764.7 2706615.6 3254554.6 8849790.2 3541894.6 2884076 3655066.9 2072210.8 3584529.5 3566505.7 2131176 3970208.9 2655276.5 4738222.5 8546831.1 3547511.5 1436084 3335020 4211753 3653487.5 3517124.2 3471418.1 4970042.2 4357625.7 2538401 3847484.4 7424300.5 4911870.2 4621872.2 2942359.9 3939786.2 3990837.3 1689992.7 4958402.5 873529.9 2991875 7865638.1 4501133.4 4186276.1 2036939.5 3803513.4 1824869.3 2455705.8 2468297.9 1172776.7 2358198.3 3976161.7 3374706.6 3596787.4 3361794.9 6466235.5 3614363.9 3810654 6611085.1 4113265 6192276.5 2972226.6 3093826.4 3701838 8105504.2 1285528.4 2365496.3 6100247 6032312.8 4704069.4 5505202.4 2481843.8 5401640.2 2642337.4 2720788.1 1095024.6 2848668.4 1667462.9 6026616.8 3752589.5 3758517.2 3990106.1 4286071 2223788.7 597617.1 2369050.3 3142321.7 4043238.6 3515929.4 1763893.7 1365003.9 2552674.3 2668643.1 3803350.3 3078165.5 5708502.9 1415462.2 1574208.1 1114627.4 568548.3 1291176.4 1528048.6 3973648.4 6182470.3 3034315.4 4862384.4 2989955.8 6418612.2 5259262.9 4946681.1 7122547.7 3926287.8 3881999.6 5886782.3 1442900.7 5294462.7 6424020.3 4438548.4 3530895.9 487986 5217734.5 2299103 3228088.7 3806064.1 4313761.9 5927997.3 3110111.5 3182309.9 2281807.6 1233290.3 5057396.1 3985111.3 4178224.6 2389957.3 2265351.7 2971285.7 0 3114124.7 4301335.5 3525284.7 5315890.1 756385.2 767753.9 3374799.7 3835677.5 2965596 2864546.1 1852648.1 1754332.1 2715038.2 1743027.3 5119520.8 2396857.8 8966234.4 4909032.2 9577528.4 4832330.2 4535684.2 4451257.1 2432174.7 2003168.7 4629683.1 1740243 3766597.3 4862551.9 4917982.2 4063586.8 3854656.7 2267978 4102783.3 2182807.6 2545647 4316369.2 2154330.7 2177038.3 3999617.3 2612648.5 4941987.1 4853720.9 3391619.4 1932285.3 3364258.7 3230752.3 4194964.8 3375807.2 2554607.5 2432828.6 2101064.8 3451012.1 876075.6 2799187.2 3235022.5 3923895.4 2801265.5 2286546.7 2944871.4 4545553.6 1517955.1 1807643.5 2703574.6 2517803.4 4466118.3 5350254.3 4471171.6 3533962 5087855.7 3041501.4 2799145.5 5414452.7 3047861.9 3617663.4 3477889.4 3074097.4 4391859.7 3763714.3 9096269.4 3604255.8 3697566.7 4371089 3044532 6202586.7 2428995.8 2297302.5 5780196.3 4728786.3 2757735.7 2724547.8 4331222.9 2785974.8 3525098.6 2994131 2426051.1 3082611.6 0 2416089.9 1059814.6 3480343.1 7769439.7 3161792 1063921.2 2646231.9 2124146.9 1862416.8 1752941.7 1356966.6 2191880.9 313.1925_244 C15093 3beta-Fluoroandrost-5-en-17beta-ol M+Na-2H Unique NA 313.1925 244 4 313.2021_168.7 0 295384 175323.4 203556.5 131347.6 433147 126365.1 130369.7 249508.6 283997.2 160944.8 89005 0 205388.7 147082.4 0 0 192222.4 593372.7 162152.9 0 234252.9 266784.6 0 187724.1 215168.4 243417.7 220571.3 265492.4 501953.3 0 144800.7 0 0 105699.7 261805.7 213712.1 111951.7 320669 173855.8 352851.7 138725.9 0 0 316428.5 313908.7 0 310556.4 0 229955.4 127302.7 105695.2 115097 282046.6 266489.4 0 0 238697.8 90491.5 255444.5 212345.1 190955.9 279899 389196.5 270677.6 161312.5 304452.2 267606.4 80904.6 156454.2 132949.3 175502.9 137058.9 175435.3 43981.8 0 169519.5 158500.7 0 255662.6 0 357575.3 0 314604.4 444937.2 255320.8 282555.2 532501.6 134996.2 304813.1 0 213529.2 178203 185167.6 0 255686.7 437410.5 275230.4 178910.4 0 0 188089.8 210971.7 406984.5 156071.2 0 89749.1 369478.9 161598.4 0 0 0 77553.4 307935.2 0 0 157728.3 0 423765.6 114729.4 257932.5 151525.1 295575.2 164595.6 0 0 192266.8 155521.9 0 0 183172.1 250396.6 80370.7 273295.3 275126.6 456984.6 0 402390.1 230343.2 96903.5 226046.8 0 307968.2 181538.8 266251 0 215774.1 236163.4 296598.8 0 158654 0 0 0 176555.9 0 0 200316.6 328108.3 181643.6 309507.6 240665.9 0 0 328630.3 151359.7 190277.2 0 377815.6 0 0 130832.4 235198.7 178762 135973.6 0 151797.3 0 253596.8 0 651519.8 199242.5 198727.3 224950.4 181310.8 347153.3 244871.4 258154.2 0 169299.5 444637.1 0 154553.6 0 163485.6 0 180634.2 156524.1 0 228219.7 250584.9 205832.6 0 184680.1 157564.6 0 97112 145170.9 0 0 161576.1 278921.6 0 247570.5 0 222186.9 360626.6 0 215058.9 55993.9 0 0 153263.9 200759.8 269115.6 239208.4 260511.4 469403 0 371100.8 0 500109.5 110598.2 0 0 211217.8 79935.5 267373.7 470589.2 193261.3 0 252631.8 298236.1 237476.1 155254.7 200808.9 0 313.2021_168.7 C07052 Ipratropium M-H2O-H Unique InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M 313.2021 168.7 4 313.2296_143.6 864437.9 1113975.2 4337893 4383278.5 0 0 0 0 0 0 916532.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4683881 4779492.4 0 0 795756.5 0 0 752775 0 0 911067.3 806419.8 0 0 0 832333.9 0 0 0 0 0 0 0 4260952.1 4238094.6 1235692.6 442.9 4031524.5 3945865.3 0 0 0 0 0 0 0 545870.8 0 0 0 0 0 0 0 0 0 0 0 0 3908826.3 3952640.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3429677.3 3338001.8 101894.1 95893.3 3470278.6 3527502.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3533739.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4059348.7 4124829 101623.1 209408.7 3505685.4 2852109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3366892.9 2949959.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4614161.2 4553478.6 301916.6 456932.4 3828670.6 3727181.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3746915.9 3727276.9 0 0 275913.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3696752.9 3696216.5 437539.1 304288.5 313.2296_143.6 - - - - - 313.2296 143.6 4 313.2385_219.1 46741282.4 24574559.7 29912536.2 30569890.9 43757811.2 26005856.3 13547831.4 21819734.8 30954681.7 92216125.4 43665047.4 22341219.4 36545890.7 20643404.7 30601913 36083086.5 38033304.8 57945344.5 42155007.3 79845304.9 129085176.4 34470450.4 14098176.4 25880400 46042429.1 35049941.2 32313877 35039245.1 42831402.8 48006679.7 52118373.7 29219545.6 71746803.4 56711572.1 19882233.2 41305233.5 46661704.1 40763420.2 15219796.7 52312030 11314235.7 28786589.9 70340667.1 47561308.4 45174829.4 19363338.1 55558730.3 20752028.2 29778886.6 29755633.4 23810733.9 22569658.5 39128259.5 37229198.4 31232341.4 32004866.3 89385503.8 68483132.7 30380080.3 41024219.2 51339151.6 58432540 23115203.4 36419221.2 42753457.7 69808415.5 9630332.5 22213114 57693611.5 79813759.2 54858916.7 72706327.7 16973187.6 45804865 35650897.6 33840440.5 15628242.1 17682013.8 46841290.2 67420255.2 33410381.7 35557675.8 46502037.7 28136891.1 24802821.4 7420769 35972391.9 13428617.6 36890021.9 41443777.5 12150971.4 27659917.4 28598770.2 21730555.2 39395749.4 40985055.2 102264335.7 33380694.1 33338533.3 20628368.3 20510739.4 32236443.6 31229663.2 18122429.8 99843187 34983201.7 48637957.2 37344518.7 77737143.3 74169189.3 20733204.1 37201521.1 45951988.2 29543554.7 94844627.5 22387197.7 61329153.1 33583702 55340637.3 40580037.4 12197150.6 52241044 45302661.9 32368245.8 63556072.4 66616052.5 26488816.9 29152940.2 38417541.7 35595573.6 14469676.9 79237941.9 55042550.8 50972928.2 25104629.9 27943874.9 31577124 15569776.2 40047300.5 57576351.2 19385245.4 40374125 13867722 8828941.3 30443737.8 48305198.7 37782929.7 36919494.2 24559827.4 23634077.6 36296237.6 35456376.6 13732167.8 12054675 52680830.6 19084582 46183650.9 37192521.2 34449465.1 60894060.7 24565683.8 20579731.4 34809208.1 79889337.1 36115088.9 59579068.3 68409370.1 62881088.3 30467640.1 33932354.5 41989205.8 13013457.2 20764846.9 40644017 36230846.3 14806998.1 91391867 27337745.3 76333207 31834952 50292106.3 21491098 28154145.3 58778329.5 69945630.9 31776342.5 29972457.7 18560655 16142055.5 51937723.6 6216107.2 28204200.8 49223004.8 77157949.3 67301013.7 21092576.5 54536627.8 33150879.7 22294557 23043830.3 37720639.7 34036054.7 54826963.3 56032041.4 26865275.5 28655585.1 64961099 24165280.5 18168039.7 50637673.1 22724255.6 27015785.2 47540679.6 21712161.9 50654819 37679244.1 102238712.3 36216440.2 32219981 41822800.1 87863575.7 53599628.6 28924981.2 25857188.9 47773241.9 47832026.7 26417973.1 21114724.9 68661205.2 20044369.3 72852731.3 38537990.8 28524801.8 46066490.9 9300162.4 48328094.8 1944975.2 58521368 54936198.2 49317669.6 4032726.5 64162955.7 22167624.2 30422664.9 31040418.4 18768090.1 30587034 313.2385_219.1 C07355;C14828;C14829;C19620;C20702 (9Z)-(7S8S)-Dihydroxyoctadecenoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoic acid;(Z)-(7S8S)-Dihydroxyoctadeca-9-enoate;910-DHOME;910-DHOA;(12Z)-910-Dihydroxyoctadec-12-enoic acid;1213-DHOME;1213-DHOA;(9Z)-1213-Dihydroxyoctadec-9-enoic acid;910-Epoxy-18-hydroxystearate;(8E10S)-10-Hydroperoxyoctadeca-8-enoate;(8E10S)-10-Hydroperoxy-8-octadecenoate M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=XEBKSQSGNGRGDW-YFHOEESVSA-N;InChIKey=CQSLTKIXAJTQGA-FLIBITNWSA-N;NA;NA 313.2385 219.1 3;3;3;3;3 313.2578_178.2 0 457205.4 151496.1 375014.2 178270.9 129929.7 173945.1 225372.2 224463.1 282080 193248.9 136069.5 0 115929.6 246771.9 0 0 202976.2 266874.4 233929.9 1043076.3 204539.4 172078.3 242645.6 186306.6 160276 146900.5 157979 159963.8 159781 210599.4 245746.6 249149.1 711527.8 208814.1 249829.2 248942.8 187608.7 267818.2 189271.1 98864.9 167345.4 0 205611.4 319560.8 145952.3 0 259331.8 130386.7 142726 544217.5 585850.8 494740 187352.8 222954.1 172750.7 0 245196.7 274916.7 118457.2 258476.5 316957 208626.2 189079.4 310420.6 0 65987.3 284258.6 226223.9 296645.7 230751.2 321025.6 184429.5 164902.5 0 124232 281715 234131.9 335160.2 229639.3 938663.6 204661.8 165256.3 98473.2 166236 54116.9 186751 183639.8 136976.5 206576.1 209379.8 181888.3 148909.4 154038.8 0 511959.3 269023 121727.8 175379.3 109651.6 477054.2 157447 136813.7 187600.4 167707.5 164098.7 466945.6 252532.3 0 219470.9 226311.5 0 285114.5 185565.2 245802.8 194006.9 0 373400.4 301264.1 182441.5 56472.6 1080087.8 427787.8 151811.4 0 0 253436.4 352491.3 177899.8 190265.5 184213.3 221765.4 175062.4 211243 150527.1 189366.4 402142.8 0 199238.3 277316.2 165607.9 0 127984.6 0 189000.9 197422.4 162215.3 156341.1 93022.1 105854.8 168566.1 176245.5 0 0 0 0 0 234383.3 200708.8 187985.9 229300.5 205024.7 340961.7 242457.3 255338.4 0 157196 0 185496.8 0 253105.9 183610.2 225769.6 162726.1 159618.7 224329.2 432186.2 0 228738.3 0 130239.6 141369.2 187565.6 196073 319448.4 148686.9 407127.5 243409.9 153815.7 203953 190164.7 0 257102.1 0 309918.6 184609.7 231671.3 0 1065784.7 246206.1 137934.6 204287.9 782746.4 0 162626.1 206174.2 145145.2 159066.9 292802.4 627309.8 174246.6 183358.1 0 171512.3 0 163975.6 0 209034.3 136974.3 143674.8 0 0 128672.5 244199.2 0 151123.2 140876.2 135873.2 0 160141.7 0 167435.5 594770.9 0 0 193864.7 659445.3 197500.4 177548.1 150347.4 0 234978.3 193605.6 174126.8 222940.4 485557.4 0 313.2578_178.2 C07674 Buformin;1-Butylbiguanide 2M-H Unique NA 313.2578 178.2 4 313.2748_223.1 0 1292168 560107.1 521949 592438.3 833192.4 0 521808.3 599906.5 0 631702.8 506241.7 0 580874.1 649959.8 0 0 507399.1 564895.8 674378.1 0 441415.5 780200.4 0 566285.1 750244.2 1995233.9 726565.1 0 511832.7 0 681798.8 0 0 0 5323654.1 0 0 1024025.5 1121515 1797169.8 0 0 0 0 743576.5 0 654257.6 0 0 0 1250685.3 0 1253612.7 1721258.9 0 0 0 256824.7 594958.4 0 755292.8 0 2157849.1 0 0 0 220443.8 192723.4 0 814867.7 2110718.2 1148594.8 0 0 0 0 1112254.6 0 522802 0 452286.4 0 1241383.8 583451.6 278575 0 0 378075.4 0 0 1236356.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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32077257.7 40187956.9 33209955.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3288370.5 26138669.2 30241618.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309888.7 0 0 0 2058451.2 5003567.6 23399113 27355792.3 10545105.3 7504361.7 0 0 0 0 0 0 0 1081024.5 208465.6 0 749914.8 0 269297.8 124780.7 440464.3 0 0 0 809942.8 0 3858925.5 0 1676943.5 0 0 0 0 0 213397.8 237692.5 450586 0 233958.5 0 0 0 0 0 422378.5 0 519520.6 0 1805887 25091636.1 32812005.4 57985334.8 17523014.7 14148729.1 11592.2 5172520.7 0 0 0 0 1422500.8 2376753.2 59693.6 0 0 0 2109503.6 0 2100195.4 0 0 0 0 598280 0 0 27825559.8 77439.7 0 0 0 4968464.5 0 0 1331785.1 0 0 0 0 0 0 8053212.2 0 0 0 2558277.2 0 0 0 7458772.3 6432044.1 18596740.7 27668729.7 9284854.6 8055761 0 0 749695.8 0 0 0 0 0 0 0 0 0 825756.3 0 0 0 0 0 0 1992660.8 37092403.4 31067133.4 0 0 0 1710733.1 0 227138.4 0 0 0 481066.9 0 832356.9 1277765.6 497943 0 0 0 0 0 0 0 1997779.6 0 314.0543_31.1 C07498;C07590;C11185 Malaoxon;Rofecoxib;Nuarimol M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 314.0543 31.1 2;2;2 314.063_37.6 0 3263884.5 2897011.8 3992246.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4771866.9 6466527.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2592910.6 2825647.4 3881876 3108171.3 4609015.2 6016417.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5799771.7 6659114.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3330499.1 3564068 4798245.3 3957773.3 5190470.8 4476148.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3648165.9 0 0 0 0 0 0 0 0 0 0 0 0 942836.7 0 0 0 0 0 0 0 0 0 5465686.6 4967708.8 5771627.5 4115080.4 4290059.6 1730185.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5091438.3 2147024.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4684933 4431500.1 4769607.4 4805208.4 5608302.5 3262974.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6109098 5564221.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2160520.1 2421272.6 3215442 0 314.063_37.6 C02892;C03691;C04491 Thiamine acetic acid;Thiamin acetic acid;CMP-N-glycoloylneuraminate;CMP-N-glycolylneuraminate;CMP-Neu5Gc;Cyanidin-3-rhamnoglucoside chloride;Cyanidin 3-rutinoside chloride;Keracyanin chloride M+Cl;M-2H;M-2H Multiple NA;InChIKey=AOOQVSNKZOZOHI-LBTQWYOJSA-N;NA 314.063 37.6 4;4;4 314.0688_33.8 0 83677976.4 104608109.9 102499781.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118777763 125358725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72556963 73866940.7 110760724.8 118298708.8 143003963.2 138467015.5 27283477.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126357542.9 129178416.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102885322.5 105790102.7 110171308.9 113563897.6 107074140.6 105797481.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96393459.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108441319.5 121503710.5 140053760.3 109774230.2 110289808.2 46047145.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127412430.4 63614100.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103683015.6 97403202.8 123729986.4 113720262.1 116583871.3 115205085.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132907510.5 134415475.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69586745.8 70029884.1 73648947.8 0 314.0688_33.8 C11156 Triadimefon M+Na-2H Unique NA 314.0688 33.8 2 314.0776_194 0 0 557867.6 0 0 147551.6 572046.9 97172.3 0 127299.8 66865.6 244563.1 156398.7 142747.2 0 0 380043.3 231781.3 333187.1 490262.3 164915.2 227907 199256.5 187598.4 401487.9 84063.7 380097.5 230899.6 262944.9 327441.1 256808.5 408928.2 214469.7 284262.2 373317.9 582779.2 364426.4 546536.6 308465.3 181010.8 248961.7 622589.1 434544.3 478345.8 465755 492819.8 447222.8 503298.7 149606 263201.1 410587.9 199925.9 0 0 141652 209270.1 174670 188457.9 0 219973.5 178288.3 270394.7 0 227898.2 273160 222621.4 152025.4 260900.1 142907.4 233129.5 366558 213551.6 178884.9 199489.2 126040.6 0 351263.2 316319.5 359906.9 411398.6 412253.8 326813.1 585461.3 156831.7 625760 266102.6 695160.1 334184 800412.4 439898.4 623106.7 438600.2 194106.2 690618.7 363027.1 363665.2 452583.2 210498.6 197078.5 297762.2 315590.6 141365.6 110541.3 436354.5 171998.9 200149.1 222680.3 116432.6 254489.8 231470 395016.8 294732.2 311312.2 413950.4 153864.6 324174.9 484899.2 288803.1 369318.4 456752.4 282575.2 284064.4 380395 91124.3 451643.8 867342.8 356997.8 375627 273467.4 331884.9 422741 350605.7 364032.1 461763.1 422708.3 516616.7 270179.5 140567.4 593005.6 243434.7 542543.6 679302.9 327318.8 619884.1 617288.4 360636.5 179531.8 323254.1 283184.7 149569.7 0 141412 254261 0 340444.8 306607.5 450875.4 207054.3 204547.2 857906.4 229861.8 198932.5 327244 186109.2 142634.8 261852 641286.4 38257.4 250058.6 215243.7 438672.1 95800.3 0 124775 183564.1 263113.9 397206.8 510084.5 422184.6 278188.2 306051.6 563397.9 41984.9 331290.2 300832.3 454292.4 481895.2 383259.1 331669 655593.3 468940.9 198589 284785.1 436468.7 284615.3 368446.5 512914.9 375726.2 396349.3 220410.8 0 0 193090.5 341759.9 202701.1 226836.2 194034.9 275750.5 174629.9 302952.9 282542.2 150764.9 231696 270534.2 273327.4 0 253591.2 275153.2 316489.9 234088.3 313764.4 337585.9 0 210600.9 338173.6 948926.8 305726.9 0 317047.4 206150.4 313103.4 380352.9 402910.1 354740.6 558399 415272.5 222580 956636 285175.4 237337.7 358175.4 373270.7 292343.2 0 0 284597.7 295254.8 314.0776_194 C07953;C08729 Chlorprothixene;Rosinidin M-H;M-H Multiple InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N;NA 314.0776 194 3;3 314.1031_50.2 983137.4 799170 1374169.3 1419418.8 959698.6 810498.8 932705.2 37075.2 547036.4 0 0 0 40860.5 0 0 0 0 0 1383916.9 0 273515 5892370.9 849429.2 0 0 1379275.2 1450113.6 1129936.6 5765460 720548.8 0 260900.4 595602.6 72519.3 293286.7 561583.3 0 0 840761.4 106469.7 292047.3 0 0 0 0 943194.5 0 526964.4 1558110.6 1484230.1 1086106.3 859897 1601751.2 1313202.4 1094712.7 648474.6 1674362.1 1826423.5 71711.4 64098.8 406162.8 1532392.2 431741.4 1227239.3 508226.9 370237.4 0 58938.9 133105 79939.4 726693.7 0 902433.8 4911622.7 1713291.6 1924257.5 0 1063300.9 0 0 26487.6 0 95021.2 64797 157588.3 0 38244.1 89465.4 29906.4 94324.3 1535069.8 41373.1 1160401 4705084.8 57709.5 0 0 1825880.2 2013085.3 1269695.4 692899.4 1404055.4 1359785.8 0 0 0 0 0 0 0 379850.4 1347495.9 392451.2 372463.8 0 874150.9 218296.8 0 0 0 0 0 3290333.9 1384222.8 0 412037.8 920442.4 2651898 695567.5 0 704582.2 5329270.4 612820.8 1875621.5 473456.2 4798096.1 830142.1 0 0 0 0 1101931.2 0 152690.1 0 483608.5 1635507.3 1788480.5 789057.6 656406.8 922584.1 803073.7 505688.7 243936.5 631262.3 396249.9 282722.9 322379.8 371304 318814.7 1136144.1 422595 256275.4 506724.5 338131.3 9108171.1 333485 283313.9 859137.3 0 408392.9 443966.9 1079549.8 898816.7 832628.4 1032859.3 265721.4 335876.4 1359255.1 493719.4 902377.2 4855508.1 0 764763.1 0 661561.3 1528629.2 388784.3 1199248.1 406837.7 372149.7 591281.6 0 0 1252484 484605 1216338 1188715.3 652246.4 1208617 2004924.2 1843819.7 0 0 1426966.9 0 0 0 0 0 0 0 713597.3 0 0 0 0 0 0 1237072.6 0 0 1725280.9 1952796.6 0 946960.4 709315.8 0 0 0 0 346290.6 0 0 0 0 565478.1 1093224.2 0 0 2334977.3 0 0 2434651.4 2056164.5 1301516.1 1513750.9 314.1031_50.2 C08528 Hippeastrine M-H Unique NA 314.1031 50.2 3 314.122_93 0 1661490.5 2216522.9 2240819.9 147425.1 0 5254.9 0 159365.9 181013 3181664.3 161386.3 0 17033 860746.4 0 182915.3 279320.4 1306812 0 0 138884.8 102972.3 910789.8 7666.6 2770584.8 2410818.9 3013768.1 5523 3266868.2 103238.1 0 2421798.1 0 1324842.9 2228117.6 1111054.9 0 37998.8 0 180764.2 500123.6 1002604.6 0 258909.2 0 0 0 2207737.1 2226725.3 4176869.3 5107626.4 2392320.9 2525819.6 0 0 0 310860.9 303849.6 0 143418.9 1039220.6 0 0 378863.2 554868.2 245292.9 499111.2 304118.4 223565.9 778959.8 2319861.6 255335.9 150230.6 1895083.4 2899791.5 0 227970.6 214499.1 0 1453292.3 0 429824.5 0 390056.1 448226.6 403699 379664 149764.4 948460.7 273383.1 875327.5 1169504 0 0 226664.9 669896.3 2674143.3 2614857.5 3914994.2 2508394.8 2109871.4 2122217.4 215027.4 0 0 951743.2 81933.1 0 363846.8 1498888.9 0 1351047 206340.6 723530.5 225448 1758110.9 2015891.2 282975.7 145273 1229818.9 3233322.4 0 2182143.5 361641.2 169813.1 1408974.3 131479.8 536379.5 145653.2 0 2610485.3 797815.2 20111.8 83012.3 2912629 1010045.2 0 169379.3 61098.1 471612.4 397627.5 2496039.4 377397.5 531979.8 102646.2 3020415.9 2454984 5723169.6 1202501.9 1456424.3 1715753.4 911366.2 2363991.4 736941.5 267163.1 0 861129.9 1646540.8 0 688368.8 294616.9 811875.9 242212.7 3821798.3 1574905.8 0 0 1681999.3 0 204194.6 0 653678.7 1901176.9 1795231.1 7092597.6 669033.7 297912.1 310228.4 182519.6 775637.4 781239 0 1625780.5 588459.4 0 448690 251972.2 438073.3 331703.2 149348.4 0 357862 241311.9 362123.1 144611.9 2170067.8 2277175.9 1078608.9 4557699.5 2636617.1 2704770.1 94733.5 0 496665.9 246707 328630.3 189560.3 610920.7 819279.9 0 0 295704.8 177090.9 0 0 528028.4 771527.6 0 405596.3 350025.2 422359.7 2825216.5 2709492.1 0 0 3212301.3 0 315644 474348.8 438445.8 3070993 408652.9 468094.4 0 358961.7 583229.1 296275.3 2120634.3 461074.5 442609 505338.2 375532.3 2538509.3 2578529.6 828928.7 504295.7 314.122_93 C17208 Neosaxitoxin;NeoSTX M-H Unique InChIKey=PPEKGEBBBBNZKS-HGRQIUPRSA-N 314.122 93 3 314.231_152.6 0 1662276.1 315042.5 314565.1 0 0 0 0 0 0 161445.7 0 0 0 0 0 0 0 0 0 82111.1 0 0 0 0 323100.5 349801.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298933.7 270094.6 2304398.5 1946713.5 258490.2 288854.2 0 0 0 0 0 0 0 0 28937.5 0 0 0 0 0 0 0 0 0 0 0 236598.4 254459.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199350.9 205797.2 2094345.4 2756271.3 223622.3 212688.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231929.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242720.3 249100.4 1262597.7 1901072 167133.9 133738.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172719.3 126170.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227207.4 272746.5 2047728.1 1770972 188406.5 179335.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183738.7 205530.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168445.4 175667.8 2069190.2 0 314.231_152.6 C03299 O-Decanoyl-L-carnitine M-H Unique NA 314.231 152.6 3 314.2418_232.8 7191673.2 7307768.1 7602674.4 6695265 9820798.5 5682797.7 3274043.9 5648378.4 6433318.4 18897298.8 9481312.1 4389118.3 8811660.2 4243982.1 7518859.7 8852966.1 6621851.6 12153129.3 10776429.4 15406188.7 23770146.9 6204348.5 2279348.3 3549210.9 9596657.4 9646994 3756259.4 9681812.8 7787961.8 10440275.2 8707375.4 7385971.4 15542580.3 12925684.7 4420671.6 11743332.1 10131121.7 7171322.1 2687841.8 10037013.6 450497.9 6285995.6 13993815.2 10040888.1 9829074.9 4445267.2 13432800.1 3545215.5 2365016.3 6927125.7 4776200.5 5866355.1 9514557.1 5782406.8 8267073.9 5698364.3 17340408.1 13612132.5 5392367.9 3702725.6 10695699.5 11203091.5 3567766.9 5268009 10016742 15249577.2 2307709.3 4253082.7 7480900.5 14779369.6 9092487.1 14243152.2 6803858.1 10639613 7345006 8127380.7 2197677.4 4086555.9 8894612 16098507.2 7642033.9 8316294.6 10927811.4 7513497.2 5049995.9 1624839.7 7868880.7 3663950.4 5904075.4 7878311.7 2990901.1 6771936.9 7544980.2 6722897.9 9842255.1 5390858.4 23318347.4 7894130.3 4547601.9 7347655.1 6414733.6 7111669.2 6042984.1 3923572.5 24180105.3 8621842.3 10937298.6 9498936.5 13839706.3 13257385.3 4608896.1 7330956.9 5828449.3 6311327.5 19974727 4494688.9 12867366.4 6834125.6 10620743.2 9266956.6 1779456.3 10123588.4 10380042.3 6989541.4 12819562.4 14409876.7 4276784.2 6719448.9 7943885.2 8475881.6 3126589.7 13427277 11865923.9 10205236.9 4275449.4 4268541.8 7928655 3219488.7 8783671.8 10479938.9 4374982.2 7751038.9 2785199.8 2153276.2 6046462.7 10855894.1 7685879.6 6088743 5550744.5 6182445.7 7723310.8 7847989.3 2758331.1 3133511.1 10531442.3 2906366.7 11534405 8789692.6 8913345.3 12324702.3 5507915.9 2542964.8 5345008.1 15112886.5 9644803.5 8838194.4 15525386.5 13121410.9 4909784.4 5311063.3 9992126.2 3097811.3 4145210.6 9925016.5 6852663 2178945.9 18979600 5081274.2 15481272.9 6786620.5 8807209.9 3689676.7 4719200.6 13205138 13541099.1 6806344.3 6486517.4 4651415.1 4095831.1 11802334.1 947768.9 5397265 9195024.3 16276136.3 11808612.7 3763671.4 12001202.2 10511677.8 5780961.7 6882706.2 11249670.2 8799066 13434060.6 13195704.9 5082611.5 4393663.3 15035575.2 4540607.5 3355319.5 11371364.4 3066258.5 7277381 8057512.7 3961444.5 12474921.1 3919534.6 7598065.7 10282633.7 9821085 5138614.7 17802502 10495653 6262727.2 8893219.6 12433323.6 10938996.9 3279887 4701949.3 14962551.6 4204754 17562848.2 7141739.8 8590064.4 9339403.3 2027967.6 8584181.4 668045.3 10327119.7 12024171.9 5974842.1 753842.7 10584146.3 5762567.5 9241852.7 5104309.2 4332774.7 7014121.6 314.2418_232.8 - - - - - 314.2418 232.8 4 314.8097_61.4 274972.7 0 693477.9 956608.4 312870.1 695736 542413 387805 397877.5 329148.6 528179.5 348218 505192.3 391942.4 515948.2 494985 495458.2 393366.8 506408.1 500163.8 470859 558769.5 465345.7 559921.7 521225.8 0 1126444.4 246054.5 446247.1 574323 441142.4 540067.9 519228.1 396311.6 649179.3 505800.2 428198.8 578085.1 421099.9 430457.6 563704.4 458066.3 504014.6 487503.9 416669.3 546140.7 410362.3 356394.4 0 642934.8 678936.3 0 0 0 536293.5 642831.5 458094.2 519502.2 561806 546684.1 617883.5 707723.1 691225.2 435923.5 535461.9 923596.3 390320.5 554250.6 584601.8 680140.1 620578.5 338584.5 382313.2 554844.6 0 325177.7 226991.1 487712.6 498619.7 595506.9 409620 620595.8 790806.1 420551.5 492582.2 360424.6 397877.4 608948.1 508738.1 386457.9 606299.3 421596.7 96547.2 512644 478433 514423.9 361525.7 0 0 0 0 0 0 585596.5 435267.5 407674.9 663053.6 399258.7 555783.1 558473.4 582536 371227.7 623387.7 517144.4 608685.8 407487.4 515717.3 552833 396556.4 469435.8 330394.6 767169.3 455027.6 0 602323.9 452920.9 1119042.8 540061.5 483157.4 392008.9 409761.6 423945.8 549751.1 373964 409481.9 402592.1 593295 445642.8 410362.9 511458 539339.2 509695.1 337110.4 337727 531255.7 740983.3 0 463417.3 0 0 393157.9 0 209833.7 479042.7 793388.5 519073.1 507383.1 417689.8 377295.3 511902.1 414154.9 398131.5 539165.9 502509.4 602403.6 801920.7 483206.4 493491.1 544023.1 555852.2 510716.7 559107.2 471218.8 1103470.3 0 515529.3 558690.6 560814.5 476048.9 478218.7 572228.7 385065.4 507319.6 438410.7 442556.1 397941.4 482352.5 468622.7 476922.1 467238.2 344688.2 410091.9 304408 349758 446712.5 455326.1 930889.7 0 0 0 1000045.2 0 674429 627612 710941.8 720909.6 494416.2 673774.4 322852.3 418886.4 453688.8 592141.9 238112.8 525045.6 561517.3 531690.2 447941.3 441429.3 562436.4 598349.9 538630.2 512168.5 0 0 560623.9 491982.4 494375.9 534986.1 536879.9 446504.3 488938.4 275018.6 528459 544545.7 633690.7 404737.1 285568.1 507991.8 219082.9 525282.8 412804.4 253662 415630.8 0 0 0 408108.6 314.8097_61.4 - - - - - 314.8097 61.4 4 314.8146_71.5 243367.8 944782.2 0 0 203205.6 268556.5 277285.4 172450.1 366290.1 297310.4 332896.2 235746.1 262994.3 211523 247271 225536.8 206825.8 299136.6 266766.8 292039 253520 252265.7 296704.3 259644.9 297885.7 0 612035.6 308472.2 354602.8 362215 334128 317498.3 227315.3 231492 368733.8 247004.7 280112.6 285281.3 229773.8 295927.4 205217.2 303822.8 278197.4 264108.1 221697.6 262318.4 258977.8 220020.3 531017.3 535047.8 341734.8 0 0 371434.8 273776 334889.4 298360 249322.8 318832.4 255057.3 275114.4 384813.2 354393.5 263218.3 298547.1 320684.8 266101.7 249444.5 292976.6 334423.6 306171.9 324887.5 295559.3 245428 0 1089079.6 329051 321088.1 292598.3 313891.1 253059.8 266460.4 294834.5 291306.1 265726.7 197384.8 255282.4 296282.9 261609.9 299463.3 297589.4 235172.2 353373.5 302152.6 300231.2 280956.5 308415.9 0 0 93821.6 0 0 0 295459.1 432142.3 307652.5 277477.6 417548.2 465917.8 390726 281969.8 309082.6 349146.3 363073.4 433052.1 327336.5 345525.6 239953.3 334405.4 298928.9 273227.6 446655.5 336288.8 97540.3 341997 364605.5 578687.6 318381.2 287994.7 251978.8 172369.7 240489.6 393295.6 321475.6 377611.2 305286 274852.7 0 387972.4 349820.3 240779.2 366507 225385.3 108194.1 344159.4 319919.8 55286.3 136448.9 66534 165674.1 126883.8 240014.9 150276 179155.3 523790.2 325915.5 127613.3 165418.8 297649.3 230173.7 324807.2 291029.6 312153.7 299621.5 371907.7 502795.4 259517.4 246678.5 259680.5 287318.6 319989 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6953782 9851462.5 3843720.7 8860746.8 4737263.9 7974995.8 9184992.4 9750610.7 10161823.2 2616262.9 4029606 3954290.3 4171587.4 2703238.3 2826479.8 4007742.6 5683285.8 5621165.2 2575552.9 6665865.2 3435219.2 6205498.6 1779241.8 8933300 4972064.4 7650872.1 7771577.4 6253523.6 5977590.3 9788493 11663154 10458378 9058560.1 7655655.4 10967666.6 3085876.4 8480559.2 13172364.8 5832022.1 6278541.3 9471419.7 8677164.9 9125436 7007512.9 3313552.9 7375097.3 3812626.1 7658833.7 5674935.3 1562763.6 10476499.2 9089092.4 10156443.3 9350158.3 7665356.3 11843817.5 11231982.9 8896799.7 3722734.1 2734257.8 4461853.3 1330707.6 2143438 3204738.2 6264298.5 7639103.1 7842054.5 8212469 8709328 8708081.2 5800238.1 10583527 11799527.9 7939661.3 10416835 5728044.9 3331186.1 1826363.8 10227091.7 4893289 7712115.1 6044983.8 10689135.8 8132240.3 7466977.1 1532362.2 2928893.2 6485867.7 11142666.8 9423278.8 7989081.9 6313446.8 3492926.3 10898308.9 8351390.6 10168628.6 7512880.9 7906415.1 5841733.1 12223408.1 4501493.5 7690585 9828139.8 9152218.6 4486406.8 3091340.6 8143437.4 3608907.5 2713062.8 1695881.4 3178218 2992138 1662793.1 3273712.5 8304449.2 6626756.7 3491616.4 10627622.3 9895515.9 4563769.2 5102847.4 2084418.3 9631541 13027608.7 5369054.7 10278893.4 9679948.4 2845402.4 7960110.6 6434081.2 8977099.5 6543546.1 8962170.5 9385918.3 2032787.1 3713054.3 6256150.9 7742863.6 9262997.6 10899661.1 4369492.2 8803775.2 4694738 10390645.7 4737345.9 8211704.8 6614623.1 1686052.9 6396161.8 8285690.3 5299289 11600284.1 7974318.5 4373612.6 9972119.5 3245801.6 3355245.4 3918624 9833014.8 314.8855_119.1 C18382 Ethylendiamine dihydroiodide;EDDI M-H Unique NA 314.8855 119.1 3 314.9323_48.7 581908.4 1632662 0 0 1207145 581844.2 362805.9 554270.3 747772.3 0 0 0 250471.1 155044.2 111885.9 524529.1 911628.6 601828.8 982373.6 0 130419.5 60600.3 666158.7 0 190926 0 0 1856231.2 273425.8 0 270371.1 46198.3 0 186228.9 471393 0 0 310613.3 123308.6 101357.4 346142.7 290596.8 204709.9 154480.3 128376.3 339658.6 318163.7 135025.2 0 0 863186.4 0 0 0 294108.8 253310.7 221939.8 150081.2 553984.7 211611.3 448371.6 0 361567.9 327645.7 596428.4 289374.6 522127.6 416813.8 556421.8 468941.4 0 304240.3 318165 871048.5 0 0 473317.3 648264.6 284263.1 504342.3 0 491269.3 198149.2 193727.4 352151.3 530622.7 293743.8 261052 308016.4 132328 359932 0 193084.6 632341.1 454176 304917.9 396817.3 0 0 3107324.3 0 0 0 348501.8 328979.3 270863.8 270223 416878 462229.3 312818.5 509231.8 336106.1 539966.5 260541.6 888753.7 394322.5 0 0 358081.1 299658.1 0 0 389294.3 0 328736.2 437062.8 252646.5 305308.1 0 294954.3 321308.6 704608.7 715257.1 359411.5 391734.3 0 413806.1 244006.3 397110.6 393113.2 0 442885.6 0 349307.4 0 893071.5 0 0 3117985.9 0 0 0 735317.4 0 1577118.7 0 744330.2 453996.2 0 372265.5 0 56823.4 460883.4 71694.3 0 366460.9 52727 419892.2 610233 62858.7 285133.6 364860.3 1116150.9 0 0 0 0 793824.7 460045.5 469960.6 0 483304 616138.2 108609.8 471142.7 816182.7 412516.5 361082.1 933123.2 437005 0 573370.2 86197.3 500004.3 982927.1 587306.4 0 14997.1 0 0 0 0 157424.2 0 359649 756725.9 277603.3 0 632515.2 0 615122.8 932330.2 1168707.5 1469171.2 704236.6 644035.2 793697.5 918741.7 571123.5 641542.9 0 751483.3 0 0 635967.5 566273.9 239132.6 418284.6 467383.2 373736.4 699528.5 9608.6 290903.2 244818.9 179040.8 526443 186269.7 335738 0 11952.7 604212 961982.7 0 0 0 0 0 314.9323_48.7 C04596;C14133 11-Dichloro-22-bis(4-chlorophenyl)ethylene;11-Dichloro-22-bis(4-chlorophenyl)ethylene;DDE;22-(2-Chlorophenyl-4-chlorophenyl)-11-dichloroethene;11-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene;24-DDE;op-DDE M-H;M-H Multiple NA;NA 314.9323 48.7 3;3 314.9575_23.5 7140660.7 0 6093527.9 2163297.9 1416909.1 6685584.8 1502160.7 5405718.1 4875539.8 1871177 0 2945564.6 4606466.4 6540226.8 9296925.9 6777080.1 3836725.3 2635487.6 5867814.1 2702580.1 1454067.7 5112014.1 3861826.3 3280912.9 2589557 954842.6 3162867.1 4173348.8 817156.2 5496769.2 2949059.2 9598221.3 329670.8 3992691.8 2489331.6 0 1128890.1 4906316.7 1799582.4 2927699 12687442.7 2019653.1 147391.5 7892829.1 1077138 4718508.4 871026.9 719863.3 605236.9 1338286.8 0 4335453.3 3673312.2 1733987.3 2638849.8 5483261.3 4033362.1 2474461.4 4360534.7 1450142.8 2695181 5073040.8 835462.5 2494971.2 3520687.4 2702205.1 4493554.4 3351387.7 4690824.9 1979505.2 2277969.5 1952588.3 7966523.1 10940844.3 921977 2086014.8 805189.8 7718657.1 1246468.3 1713729.6 1478031.8 8808527.7 5251484 899028.8 1931269 5676600.2 1681252 4105649.1 1767905.5 0 6566384.9 942754.9 814652.7 9535078.5 7123369.3 3324866.6 12566770 1523232.4 1468841.8 0 1121990.5 3797467 1617308.1 1200115 0 8472250.9 6192835.4 3002030.6 3298636.9 6459529.7 2883994.1 8783884.5 3759203.2 1193258.7 0 2021477.2 8820515.5 2964145.5 7308272.3 473449.1 3200870.6 1476889.3 6247150.1 3038448 2395480.3 2968660.1 2779497.6 2918860 15034243.5 3465392.8 2245982.2 2701258.8 1992133.5 2828364.1 1644144.6 7886251.5 3242285.4 0 2876656.1 6145938.1 2015491.9 3607179.4 2010572 985626.6 2369450.6 3806221.9 1449438 1929791.3 1743625.2 0 2800797.5 0 1933193.4 1473151.5 12003478.9 2126530.3 9894611.2 1256763.4 1670430.9 2689312.2 3671027.6 2828495.1 0 2493955.7 2198775.3 2593908.3 3928776.6 2720684.4 944613.2 4697692.2 12357389.9 1900838.8 2859283.4 2845458.2 1086345.8 2714653.3 4987067.7 7411390.6 1623256.8 5049870.7 2702360.6 4476034.8 4032981.8 8051691.7 2181504.5 2625169.7 2177744.6 1424086.6 3204299.1 1794296.4 3575235.6 2936939.1 1807120.9 2751162.7 7908966.2 11453283.1 1839679 3303220 2856512 269956.7 1507274 1209219.7 1117645.9 3353426.6 4718690.1 7198929.2 1308051.7 5364968.8 3133029.6 0 1905672.1 0 2291163.3 1263237.2 5568733.6 11512541.5 3598496.7 4843324.5 515197.4 3158466.6 0 635206.1 3808213.4 2857739.1 7113459.9 3454419.8 1203436.1 4853834.2 0 7490102.8 3958935.8 4876145.9 2887581.3 2578977.9 0 1828325.9 3741100.7 1614261.5 0 4225357.1 5049766.9 1003007.8 2993156.2 3991302.7 13201354.5 0 4486590.2 314.9575_23.5 - - - - - 314.9575 23.5 4 315.0311_69 0 0 0 0 787546.5 0 1065048.4 0 812183.2 0 1287486.3 566351.1 733570.9 1012712.4 1002421.3 690267.4 0 0 0 0 391190.2 0 680547.1 665531.5 0 0 0 760981.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697022.2 0 0 0 0 0 474119.1 9158679.6 0 0 0 0 0 211782.8 331861.7 321055.5 293135.7 129821.4 120728 317409.3 189470.7 0 83381.9 295235 27736.2 0 0 0 0 0 0 0 77567.5 147059.5 0 0 0 229323.4 0 0 141727.1 153996.3 120321.5 0 0 3859 0 0 0 0 0 0 0 0 0 6460084.5 0 0 0 850965.1 0 0 0 0 0 0 748727.4 0 0 0 0 881908.3 0 0 668324.7 0 0 0 0 0 0 0 0 810549.5 0 700184.7 787075.6 0 0 0 0 685924.6 813093.3 0 337173.4 0 443536 1000247.4 657013.3 434990.7 0 748246.4 0 0 0 0 0 0 0 162762.4 0 0 0 96710.2 0 0 0 0 0 0 0 0 0 0 0 0 0 167987.2 0 0 0 305993.3 0 231386.9 0 232115.6 181862.4 185971.2 0 0 0 0 0 0 257274.4 229809.7 201719.9 0 0 0 0 139746.2 0 0 9068867.7 5578653.5 0 0 0 0 233777.9 0 248112.9 0 126673.3 0 0 197778.8 0 147879.8 0 357190.3 0 379798.9 0 0 0 0 0 0 0 0 118388.7 0 0 36526.3 0 0 0 0 0 0 74593.3 0 0 0 0 0 0 0 0 5604086 0 315.0311_69 C12540;C12616 Sulfamonomethoxine;Sulfamethopyrazine;Sulfalene M+Cl;M+Cl Multiple NA;InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N 315.0311 69 4;4 315.0416_29.2 3995354.7 35034701.3 31266314.3 29143657.8 1390289.5 0 0 0 0 0 0 0 3250695.4 3160315.2 0 0 0 2944720.7 0 0 0 0 0 0 0 30252120.4 24936580.5 2039522.2 0 0 0 0 3189805.8 0 0 0 0 0 0 0 3916374.6 0 0 0 0 0 0 2377109.4 22739929.8 20762799.2 29346531.7 44832651.4 31733384.6 24946751.4 0 0 0 0 0 0 5717699.9 0 0 0 0 0 3411143.8 4723927.3 0 0 0 0 3914627.3 0 25531223.1 20404231.8 1701168 2815956.9 0 3348903.6 0 3334597.4 0 0 0 5348546.3 1685580.4 0 0 8718899.8 0 0 3943809.2 0 0 0 0 25335958 21284113.9 26003718 30504594.6 16307513 20103226.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3705913 0 0 20073758.8 0 0 0 0 0 2062225.8 0 0 0 0 0 0 0 0 0 0 0 0 26329.5 0 0 0 22040390 20127419.8 25344653.4 29077458.2 16220890.5 17579664.4 0 0 0 0 4838030.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5294492 0 26324799.7 17314162.7 2106658.7 0 0 0 6281761.9 3130596.6 2520496.9 0 4176854.5 0 0 0 0 0 0 5075578.2 0 0 0 0 0 26108790 16655944.4 30385406.9 28734411 17855843.8 18699590.2 0 0 0 0 3245471.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20627068.4 18566833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18753073.3 17339159.2 21816228.8 0 315.0416_29.2 C06981 Estazolam M+Na-2H Unique NA 315.0416 29.2 4 315.0698_35.5 0 7978131.8 10989592.2 10779566.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12797999.9 13999437.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7596557.4 8126599.7 12422022.1 11166192.5 15731842 17175858.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13767152.1 14152537.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10062615.7 9921478.6 11437271.5 13247556.3 13166356.1 10619046.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10078730.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12528964.5 12052785.1 14601425.7 11913699 12710169.2 5239868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13554360.6 6703526.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10589542.4 10290406.3 13118252.6 12992971.7 12995771.5 12305578.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14499485.1 14712641.9 0 0 0 0 4136506.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8802020.6 9395412.5 8933600.6 0 315.0698_35.5 C08570 Tuliposide B M+Na-2H Unique NA 315.0698 35.5 2 315.0751_194.1 0 0 0 0 0 0 194216.5 0 1667261 0 0 0 0 0 0 0 253438.4 0 281858.3 0 136125.4 0 28583.9 271876 205971.9 0 237732.1 97740 0 286715.5 0 0 0 91089.4 230951.7 361369.6 165554.1 0 165290.1 166445.3 246437 488888.1 398740.8 377908.6 335360.6 364820.5 320239.4 318592.4 48393.2 112951.3 270033 0 3363875.7 0 0 0 151424.7 150813 166011.8 183392.5 171620.8 174625.9 378301.3 177935.2 165492.1 196886.5 0 191344.8 171479.5 0 223468.1 177610.1 146637.2 180881.4 0 0 220242.9 204157.1 247197.1 241259.6 256958.3 227680.2 273235.2 229447.4 229818.9 173394.6 239866.2 224173.5 416782.3 204445.9 310572.6 218737.7 229419.3 359568.2 235577.1 220684.3 0 0 183290.7 206217 221909 0 0 25510.9 0 0 0 21987.6 330092.1 1211412.9 387811.8 266294.7 205628 0 0 349653.4 602707.5 293999.7 246067.6 499888.1 139080.3 265365.9 90671.4 0 498250.7 236695.8 564793.3 1017833.2 201313.5 206584.6 100293.9 0 366005.5 0 131381 641348.1 250758.1 0 731363 24366.8 340869.5 443224.9 216459.4 905910.9 795779.9 253549.3 18108.6 0 130683.6 0 0 0 133191.3 0 288930.1 150145 235533.1 107173 0 332850.5 77619 0 0 104395.8 0 622493.7 398090.6 0 0 404575.2 557938.1 177424 35676.5 0 8712.2 33856.1 0 258243.2 1731815.4 193210.3 271089 342560.3 97344.3 377692.9 0 450756 379446.9 396964.4 278123.2 812799.5 739120.4 90544.1 0 243627.6 219122.4 218377.4 431258.4 421091.9 322301.2 0 0 0 0 0 34135.1 70925.7 105161.1 121552.4 148287.9 0 0 0 0 385309.9 0 472843.9 0 134452.4 83335.4 0 146706.3 185044.5 0 0 154758.2 1018198.5 294763.4 0 91416.8 278929.9 278523.4 170243.2 291312.3 131247.2 458336.1 309366.4 209419.4 1685504.5 0 407168.5 165221.6 272664.5 202088.9 0 34518.3 86821.2 0 315.0751_194.1 C10966 Chlorpromazine N-oxide M-H2O-H Unique InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N 315.0751 194.1 4 315.1067_50.7 0 0 62367.7 0 0 0 0 0 116869.9 0 0 0 0 0 0 0 0 0 0 0 0 669184.1 195870.5 0 0 0 89829.9 0 606319.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075059.1 1133441.1 0 0 1596303.6 0 0 0 0 229217.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452221.4 909800.5 0 55092.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281833 0 0 0 179322.3 456892.5 657145.1 1353238.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019019.3 0 0 0 0 300415.7 0 0 0 581796.1 0 490526.5 0 576026 0 0 0 0 0 120757.6 0 0 0 0 192413.2 205375.7 50291.7 0 0 0 0 0 0 0 0 536709.7 0 0 277657.2 0 0 0 0 1637208.8 0 0 0 0 0 0 273100.3 0 0 254838.2 0 0 0 0 235003.7 1312524.4 0 212116.1 0 340483.5 0 0 303032.5 118139.8 0 0 0 0 340615.2 0 0 296626 0 770780.1 359259.8 330473.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315089.8 0 0 0 0 0 361656.8 0 0 0 391280.6 0 596656.8 315.1067_50.7 C19131 Etacelasil;Alsol M-H Unique NA 315.1067 50.7 3 315.1366_47.2 6595663.6 2707920 4704887.7 3745025.5 12782643.2 6672621.6 6397378 9417537.9 8413462.6 6122668 1926629.9 8771510.4 8061993 8358802.1 11441241.2 4239747.2 8557348.7 8652123.6 3657633.7 4615106.1 8347746.1 6923385.9 6907026.6 6463375.8 4766629.1 0 0 4709599.6 8859599.8 2057221 9186545.6 12176226.7 1780764.5 4146896.7 11947200.5 1867296.8 5776499.6 4937764.2 8080554.7 8892967.7 7031445.3 6715555.8 9651768 7874975.8 10356117.7 7475384.6 12226843.4 16700615.4 2866026.9 2532152.5 6146600.7 2998388.9 2334922 1846455.9 7431980.5 7028798.6 7651640.6 8357345.9 9083654.2 8477985.2 11679567 9466126 6780806.2 7495781.6 10458780.6 12087335.3 8316035.8 9923530.5 9198942.5 6813114.3 7818627.6 5937698.9 8834251.6 6648256.6 922123.7 918367.2 8165253.6 11677224.1 4718298.8 6762956.4 5852886 8761685 11640178.7 5964717.1 12183025 7496629 11888361.9 7216453.7 5833739.6 5203720.1 6671410.5 4476200.7 6754094.3 8243642.1 9543801.2 2952204 7216149.7 0 0 2140879.6 1375724.2 2459368.3 2383207.9 4785863.5 3939340.7 3354151.4 16311910 7882908.8 4700694.9 9897192.9 13095669.2 5585170.4 12435464 6798153.5 4830877.3 9587188.7 5965698.4 6026214.5 7265059.3 4862317.4 11141920.3 7062109.4 6331243.7 2352785.6 5766469.9 7596496.2 7122246.9 6814555.1 5140450.4 8790292.5 5373933 9749179.8 8886398.8 5152101.2 5913691.5 8966277.3 10587658.4 0 5613160.5 6249750.6 13667557.5 8692139.2 11971598 6523114.5 11440894.5 7818137.1 4105166.1 2724607.9 5140602.9 3428470.5 2383590.9 0 8747765.2 3385069 11103138.9 4719925.7 6724912.1 5957387.5 8013574.3 8246089.5 8450157.7 17592623.8 4336642.7 5687082.1 9299939.7 8923091.8 5163896.5 4849595.6 1092410.3 6078608 4956254.9 5593217.6 8206863.3 2984855.1 0 12234976.7 3218336 5837597.6 9090672.6 10238260.6 7862528.1 7924005.3 5373875.2 12437190.6 7021744.1 6892058.3 6246692.3 4763362.2 9800267.4 10740799.8 10158301.5 7365714.1 13839228.5 7839763.8 5109156.2 6948352.2 2751730.3 4052695.1 4086643.7 5024876.3 2836152.4 2576460.7 6336255.4 6055243.1 9852174.9 8465819 6093387.7 8834097.8 8384369.2 3034829.9 7351240 3752212 6584632.1 12141715.5 9111890.6 7891525.2 10944929 8946039.5 7495926.7 10314764.3 6232579.2 8982459.1 3296000.5 3210037.9 9094563.9 15525061.5 7044274.1 8432013.7 5917729.3 10243918 11134369 7525662.8 6155398.4 5641070.8 0 8587501.1 366787.9 10068683.1 165296.3 7824434.2 3520870.2 9665259.6 7985192 0 0 3766363.1 2572565 315.1366_47.2 C09608;C15105 Phaeantharine;9-Fluoro-16alpha-hydroxyandrost-4-ene-31117-trione M-2H;M-H2O-H Multiple NA;NA 315.1366 47.2 4;4 315.1509_179.2 0 179810.8 0 0 159924.1 0 0 0 119506.1 0 414320.3 0 401478.3 0 899018.1 0 0 0 0 0 129376.6 0 0 1142849 0 178518.2 174806.5 454291.5 0 0 0 0 0 0 0 0 0 0 0 0 156482.6 713308.2 0 0 0 0 0 0 145498.9 151542.8 0 0 46669.9 36603.1 0 0 0 237214.1 813217.2 0 0 596447.4 0 0 390194.5 0 0 246499.7 0 270281.3 0 0 0 0 64077.4 0 255638.8 0 0 0 378875.5 0 0 0 0 0 0 0 0 0 695308.5 0 625157.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228558.5 0 0 0 0 0 0 0 0 0 0 0 0 101402.1 0 0 0 0 0 0 239901.7 0 0 0 0 234480.8 251669.3 0 0 0 0 2041504.2 0 0 0 360830.3 0 0 127847.9 30938.1 0 0 0 248266.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202112 0 0 0 0 0 0 0 1711618.8 201045.6 0 0 127553.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57773.4 0 117734.8 0 0 0 304837.2 1808720.8 0 0 0 0 0 0 258749 0 376748.1 0 0 0 0 117590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87348.2 0 315.1509_179.2 C07141;C18776 Timolol;Bupirimate M-H;M-H Multiple InChIKey=BLJRIMJGRPQVNF-UHFFFAOYSA-N;NA 315.1509 179.2 3;3 315.1598_76.4 0 0 0 0 151997.1 0 0 0 116661.5 0 0 0 0 171824.8 0 0 0 0 0 0 129141.3 0 0 763548.9 0 0 0 0 0 0 0 185909.6 0 0 289552.8 0 770139.2 0 0 0 0 163755.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127294.2 77411.6 0 0 0 0 0 0 0 0 0 0 0 0 0 208724.1 0 0 0 0 166940.1 84234.8 0 249607 869387.4 379107.8 0 0 0 642892.6 183401.5 0 0 0 0 976905.3 0 0 0 0 0 0 0 0 0 0 0 0 222785.6 0 0 0 0 0 45437.6 453170.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401132.1 0 0 398844.8 574272.8 0 0 0 0 0 0 8830.2 0 175489.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531290 0 0 0 0 0 0 0 273704 0 0 0 0 0 0 0 645378.2 0 0 0 0 0 0 0 381124.6 0 0 0 0 0 0 0 0 0 0 275691.3 0 100939.2 0 539628.2 606729.3 0 0 0 0 0 0 0 0 0 172747.6 0 0 0 0 0 0 0 0 0 0 0 0 219105.7 0 0 0 0 0 0 0 0 0 0 0 0 315.1598_76.4 C04793;C11863;C14347;C14946;C15456;C17789;C17795 34-Dihydroxy-910-secoandrosta-135(10)-triene-917-dione;Gibberellin A9;Bisphenol A bis(2-hydroxyethyl)ether;Bisphenol A ethoxylate;22-Bis4-(2-hydroxyethoxy)phenylpropane;1-Dehydro-15alpha-hydroxytestololactone;11beta13-Dihydroxy-3-oxo-1317-secoandrosta-14-dien-17-oic acid delta-lactone;Capillartemisin A;Capillartemisin B M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 315.1598 76.4 3;3;3;3;3;3;3 315.1812_293.1 0 448961.2 613489.3 643749.2 256179.6 792956.6 413641.4 838174.3 989753.6 773126.4 482834.8 541109.9 458250.6 90635.7 498610.1 608960.7 299281.7 908493.3 860326.7 594030.4 956102.9 936083.2 884599.3 1296866.3 872811.2 135093.3 1418590.3 953943.7 481093.8 649884.1 128564 971351.1 78902.2 370571.2 243168.9 767412.4 852480.8 697310.9 637826.7 1166564.5 373461.7 490718.5 677681 308393.3 528764.6 522517.6 730693.1 190360.5 349349.7 476943.8 453020.6 375940.4 1646136.8 445094.4 548951.9 602465.5 1611755.4 918523.6 588211.8 964885 459562.6 1357126.5 605121.1 564609.3 627590.2 0 451463.5 400820.8 341427.7 612049.7 458398 769553.8 529300.1 784337.3 517322 286240.9 289853.8 376485 344657.5 257422.9 1052830.7 423923.2 0 281707.5 670542.7 345923.4 743569.1 575561.4 398824.1 566179.1 366261.1 705776.5 357860.8 323498.9 961065.7 0 951547.3 601834.6 507531.2 330189.1 305688.1 223467.1 427202.9 232130.2 427610.8 481442.3 280837.2 301258 322789.8 288083.7 499663.4 637240.7 1767617 550422 784054.6 732835.6 472192.6 335192.8 975648.1 416163.5 456858.9 430010.7 366090 464142.1 716676 997282 681850.9 783884.8 754593.3 625848.7 167296.5 363780 487925.7 1560334.6 563543.3 600355.1 741277.3 887816.7 393010.4 1012997.2 619462.9 353670.8 725176.4 646642.6 1215721.5 770087.9 724903.5 783372.8 430436.8 408542 443702.9 454156.2 534204.6 239967.7 432229.9 278951.8 77105.3 403947.3 285444.8 283630.5 441676.2 312399.6 1063315.9 325505.9 651596.1 429317.1 365578 604443 565909.6 296755.9 543182.4 1052675.6 166643 1012467.4 244291.6 743095.8 667591 675078.9 61925.6 1089486.2 993150.4 355078.3 1310779.8 346837.7 1002620.3 773411.1 571692.7 734193.9 1064483.7 1530444.7 405547 499128.3 531797.1 1209317.3 950304.1 832341.8 1094911.7 669288.6 1053346.2 488531.4 1178360.8 548800 1553831.8 940684.2 966707.3 1303597.3 780542.1 537084.2 295356.6 647779 458168.9 211411.5 271212.4 374298 467559.2 474761.3 0 210932.2 703864 347739.8 226010.1 442570.7 558209.8 648172.8 336473.8 0 271059.3 464290.3 550863.2 801740.9 659000.5 599028.3 435204.3 539608 1146099 366919.7 631106.6 281983.7 435347.1 340528.2 444365.7 1512490.1 1338422.5 478647 1127241 400021.3 459267.6 315.1812_293.1 C09200 Geissospermine M-2H Unique NA 315.1812 293.1 4 315.1813_170.2 0 743473.6 821688.4 875710.9 905207.2 1008956.4 627276 545715.3 574753.2 897561.6 1170278.7 805136.3 349298 757893.9 561066.6 618310.4 649179.5 591177.4 401802.9 651618.6 934287.1 821931.8 906777.2 802406.7 470314.5 820477.4 559226.4 1194725.4 841623.3 686033.6 653767.6 728153.1 931179.1 753760.5 1380753.4 753485.8 627453.3 374936.4 757475.3 334331.5 429786.5 554949.6 444594.3 543907.2 545526.8 707646.6 641426.8 363834.3 496070.1 583354.6 351816.4 624306.5 562703.1 518780.1 973677.3 520828.3 600221 744877.5 836788.4 1325858 612783.6 948738.7 200813 600748.1 927146.5 0 543701.4 777107.8 746401.6 987528.7 842117.2 718940.6 1188643.7 218097.2 626558 668534 517508.7 403886.2 765418.2 529215.1 148540 760486.2 665944.9 671852.8 544991.3 549943.1 464875.3 958246.5 656522 740481.6 741323.7 896697.2 845346.5 930990.2 597672.8 670623.8 691587.4 490986.6 661615.8 524909.2 462245 236730 405501.8 723264.3 0 684740.2 521597.1 450434.4 875678.9 884212.9 605968 369626 791449.2 662812.5 672818.2 738630.4 923983.9 790263.3 421177.1 687690.2 864856.1 657004.6 653377.9 820866.3 618353.2 687084.9 527101.4 897171.7 972877 738216.2 556872.3 718862.6 469704.7 455298.9 695062.1 495947.5 644008.3 704140.4 918044.1 357360.6 903009.5 680429.6 1229424.4 729745.1 1157506.8 1037788.4 566115.5 394595.2 616364.5 583219 558413.2 358128.5 492404.2 867148 378741.8 873778.3 251598.9 713626 549028.7 744361.6 903100.5 823182.9 844688.9 554368.6 787462.5 740809.6 874671.3 1188780.3 764745.1 561568.1 384067.6 527214.8 940267.7 447823.1 778850.8 647899.6 786057.8 607995 498646.4 947267.3 828853.4 407228.7 919874.9 590901.7 913358.1 842179.8 911913.3 406766.5 913756 1075053.2 868503.3 581259.5 793382.8 559996.1 986165.2 1113374.3 174533.7 489666.2 513419.7 483332.5 666292.2 444071.9 945243.9 872353.1 986877.7 1507969.1 936156.3 458240.9 632515 446666.5 779507.5 575750.1 801878.9 353653.2 501161.9 778847.5 0 569714 294293 486687.2 760307.2 702484.8 712613.6 559702.9 627637.7 524871.1 472529 743466.4 392675.5 903836.4 418594.5 1003240.2 867790.5 525135.3 623449.6 918179.9 998762.5 882391.8 907018.3 822569.2 854496.1 402450.3 695402.4 641254.1 631967.1 436250.8 729922.1 315.1813_170.2 C09200 Geissospermine M-2H Unique NA 315.1813 170.2 4 315.19_239.2 1434992.8 492512.1 260756.9 0 853568.8 646511.4 445077.2 0 1291072.4 2613898.5 692546 424268.3 1257760.4 641719.7 584247.7 870823.7 767462 648722.5 1628957.3 2047902.3 3240649.6 1648348.1 0 839663.5 2167368.4 2106791.2 695020.1 181131.4 1492534.2 654707 595884.2 520706.7 2124522.3 0 682047.8 613341.2 640245.3 247534.6 0 932496.4 240270.4 842930.5 2087407.9 489707.9 539218.5 755949.9 632571 159155.5 340054.4 204650.1 0 271956 978673.9 609670.3 1823590.2 910142 1025057.1 879715.5 604210.9 1608747.9 1551768.8 1217537.2 0 275502.3 1003015.1 3967554.4 0 192977.7 610426.1 1651309.5 563580.4 0 0 0 355101.6 522516.4 0 590437.5 611872.8 802327.5 0 380102.4 0 0 0 0 0 0 1126386.6 925755 0 0 0 572877.6 984732.3 0 909701.3 0 0 0 0 0 0 511403.4 1595278.9 0 470163.4 468158.3 1797742.2 669606.7 592542.1 0 996714.5 787921.9 1744430.8 0 1221336.5 341416.9 280368.7 0 0 1898914.2 0 410611.1 0 0 3860913 302093.4 652965.9 1436733.5 346406.2 786025 0 684894.8 0 1048085.7 0 0 958494.7 0 0 0 0 0 0 1014306.7 450113.1 1077145.5 0 3564497.5 0 0 0 0 1378432.4 552359.8 0 0 473024.2 545938 0 613455.6 0 0 0 0 0 0 456395.2 0 0 957192.5 0 535373.9 0 1205039 0 494618.6 0 2284340.3 961619.9 943408.3 0 0 0 367370.9 0 0 612642.3 0 0 826380.8 0 0 0 0 0 0 0 0 395841.3 0 0 0 1632482.3 1521641.8 461961.8 655372.4 312263.2 0 0 0 0 400786.8 0 498844.8 747910.3 580404.4 0 0 0 0 287844 0 0 0 0 0 0 537144.2 0 0 0 1829058.3 0 0 0 0 0 2263152.4 0 0 0 0 0 2531534.4 0 315.19_239.2 - - - - - 315.19 239.2 4 315.2095_240.1 32035549.9 18123559.7 29473749.6 23131335.9 21092576.8 20803563.8 8247414.6 11818547.7 26199521 86349178.7 37983036.9 18644393.7 19075199.1 7115056.6 15651172.5 20458072.4 26458216.8 23735643.2 31414948.1 64727089.2 116072805 27248030.8 5420214 16402849.7 24868178.1 17593946 13580349.4 16386363.5 35709347.7 31675594.9 36175855.2 15833605.6 61224042.8 57733834.3 12258136.8 25680275 43256060.1 16946428.9 3678415.8 30618454 1025429.3 30751565.1 69417773.1 23994389.1 40376550.4 7859903.7 30710370.8 7011480.2 10800062 12093468.7 9044926.9 9498892.9 18086802.8 19665235.4 20056192 18755045.6 66742282.9 53111401.8 17417975.2 22978065.6 24547223.5 48255134.5 11467667.9 7009522.2 15702556.9 83916565.5 1704969.3 10220087.5 49224534.5 79558675.5 28782458.2 52694561.6 13822024.4 50950948.4 28153179 27646750.8 1037405.6 16204141.5 50647693.1 70319985.6 25989338.4 24588823.3 42950317.8 13127703.8 11618265.5 112679.9 22151406.9 3717768.2 17855738.8 29285295.6 5128691.4 14139549.1 14131491.7 15795949.1 30573090.2 23902526.3 68368786.1 16564495 18280202.4 9818821.5 9890541.9 18673657.4 16431645.7 6291850.3 94287859.5 31913454 42077951.6 16976573.8 83281063.6 54765419.1 9631881.2 10729266.9 32500160.4 19617157.3 89133469.4 6264056.3 44544834 19854713.8 23386056.1 35206275.9 2281972.4 35759375.6 26259508.8 17908471.4 33361110 46993456.5 58993007.1 13953385 33320956 15186073.8 5211379.9 58849023.5 38081391.4 20365435.4 12688775.7 11199751.3 20740227.5 14553607.4 32666472.4 61911672 9729336.7 20698171 2709043.4 2996105.1 23455394.9 26651123.9 24844844.3 25338339.2 10998086.5 10353487.1 23806198.2 16945168.6 9478015.6 5882840.2 97247637.8 8453321.8 32225928.4 18313210 13840173.5 30640695.8 13913326.3 10980506.1 20527600 64574265.7 27943935.1 81462311.6 45971980.8 46340505.3 12066494 15425837.7 31880906.1 9770910.1 10557739.7 26608920.7 20468023.5 9896033.7 63383845.2 9330381.4 63223677 16605764.2 17243018.4 7452654.3 16379447.7 51792917.5 49101599.3 17177642.8 17518408.6 14090092.9 8959768.1 29875171.3 3355243.7 12592771.9 38291840.2 52283379.2 45255893.3 9543643.9 40737431.5 37956743.9 7430392.3 11248387.2 19449057.9 18879862.8 44594200.6 47608287.1 12743334.4 18863107.1 36882961.5 17895657.5 12759902 23507374.7 27449574.7 55633722 34650836.2 10923522.7 41654256.6 21925255.3 126528436.7 29486535.8 19026782.6 22379692.8 61710917.1 33343049 18107715.7 17358864.9 44121513.5 22429648.2 17753950.4 13300006.9 31888583.1 12781313 64122264 26042796.3 12879471.6 21598669.9 0 26388339.3 2546911.9 29237119.1 27489373 33124001 4179349.2 30652185.4 10159758.6 15225695.9 13933026.9 7308142 8868303.8 315.2095_240.1 C01595;C04056;C08282;C08321;C08459 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Chaulmoogric acid;Malvalic acid;Stearolic acid;9-Stearolic acid M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N;NA;NA;NA 315.2095 240.1 2;2;2;2;2 315.2161_240.4 0 6897153.9 23861554 12021813.4 12362040.6 6628466 4671485.3 12603103.3 0 69675357.4 0 14293626.3 10067226.6 3477625.6 11557575.7 14745916.2 29777681.7 27776798.7 24787318 77703510.1 43707758.4 20952511.7 117873 5332136.5 0 5894036.5 2939230.6 5308092 45236903 16779009 0 7588863.3 22207696.8 68770286.8 8340330.1 20747300.9 34590593.1 20106683.2 893716.9 18309903.8 0 0 0 0 33784843.5 4229203.8 11520573.6 3759840.2 6780392.5 2740061.8 9606891.6 5980689.5 0 11597926.1 12371924.6 8389735.6 18528908.2 0 6509036.8 9324930.6 23413043.1 23327335.9 0 0 9152851 73002730.6 798638.9 0 44035611.8 68470493 9199245.1 45776176.8 13576950.2 43881345 27065021.6 7029332.8 469887.4 3492654.6 27939180.1 39781697.9 16451580.3 22491733.8 36318487.9 0 11603659.1 0 12603972.9 0 5486808.7 0 6049796.8 0 13825180.9 7558725.2 28612168.9 0 58653846.6 9871186 0 0 2538799.3 8025984.3 2379584.7 3752379.7 80349535 27720301.6 14988000.5 2847858.3 71935898.3 32601760.9 6988467.4 0 0 12317648.1 76337969.1 4783624.8 0 0 12003435.1 30905184.7 2371166.7 23321403.9 12143681.8 2382499.6 30740563.2 0 35105212.1 5629641.1 20573099.5 0 2487500.9 35254303.6 33390219.1 7731791.8 8066860 0 13816657.5 9860631.3 20619210.6 28481407.4 7272693.9 0 2373012.2 2469943.5 8760362.8 0 9009407.3 8985427.6 3114847.4 4748651.2 0 10769744.7 8727396.9 0 65901585.2 662750.4 31136103.6 18445364.2 7006117 9479854.9 13525039.9 3415878.8 7264845.1 23897725.5 9563746.5 54423335 31442505.7 32517213.1 1074208.6 5529890.5 20917587.1 3016763.6 9198301.4 12370675.1 10633523.1 0 64308789 6217382 69623469.4 11017575 182085.6 2099764.4 4151794.8 0 48674575 10961975.7 0 0 0 30124744.6 559531 15137135 38272840.4 23530649.8 0 8380427.7 14654065.8 25721377 0 4478801.9 6745586.2 6918813.4 45839475.2 31557153.5 4538369.4 6870298.9 523003.2 9456840.6 4861666.8 11608869.4 9291874 37802519.2 18059498.2 0 43312597.5 496717.2 96126970.5 2512501.8 12234653.2 21390698.6 44758385.1 33960494 0 535108.2 0 22272770.4 11468760.3 7412910.7 18100936.2 4513333.5 36754031.2 0 7472175.8 9893932.5 790464.9 25952346.6 479514 29395204.1 29088914.9 12452786 490482.2 20191820.6 0 10388092.7 527459.6 1908520.3 11690541.8 315.2161_240.4 - - - - - 315.2161 240.4 4 315.2176_182.1 0 967905.3 1000779.8 1036791.8 828078.4 896089 510908.8 711127.1 548941.4 1497304.2 1532193 493904.7 525319.1 356685.3 508929.5 536176.9 562469.3 920177.5 1039101.1 994629.9 1567898.4 747891 400617.1 616271.7 936667.8 1164224.4 1107315.9 775875.8 846694.2 1243195.8 610875.9 777368.1 1068004 0 647174.5 499512.9 0 714053.4 424044.5 862236 363856.1 529015.5 1250391.3 0 381288.3 646617.6 616025.7 470728.4 988520.4 957483.3 952187.5 936427 1323186.7 1328579.1 1158863.1 505411.6 905236.3 847208.8 528909 804682.3 735030.6 1217971.3 448302.9 1101554.9 857741.9 0 433520.6 532805.9 753864.2 0 1833265.9 1161234.5 628132.6 0 1073474 1159599.1 267679.2 574004.1 569278 1060486.7 530229.3 657232.7 0 518243.4 529586.3 735504.7 567595.8 466037.9 848368.5 646630.5 571648.1 647741.8 715800.4 553167.4 545633.6 620771.7 1141986 1069649.1 1019602.6 704452.4 728464.9 1138144.3 1254121.1 546300.5 0 0 720999.8 655397.9 958420.1 981696.8 1072051.3 735373.3 962956.3 589174.1 713912.3 468666.6 1482482.4 630535.1 803186.8 666367.6 361447.2 821656.8 765572.9 1198036.8 0 909128.1 575757.4 582551.9 0 537209.5 402667.2 1391663.4 909312.4 1126062.2 590420.1 862580.3 539034.4 166538.1 663971.3 0 423893.1 775937.5 514408.3 831663.5 624542.2 847094.1 1361533.5 1429921 899002.1 798066.9 1061108.3 888838.9 0 381541.5 802533.8 556615.4 0 421538.8 522777.1 1398931.9 658820.1 708063.1 563114.3 750577.6 947347 766135.8 689183.9 782238.9 1572103.5 562826.7 0 412804.7 447088.8 1085890.7 858264.2 518919.4 764398.2 598368.8 0 745774.6 1788097.9 626585.4 688941.4 779206.4 778000.6 802193 705060.4 622381 386602.3 992951 466791.8 539856.2 735294 994292.9 1085307.9 690435.8 1491464.2 1216940.9 776696.4 1000802.1 1125091.6 1300007.4 941860.3 843082.1 696334.2 704934.7 665374.7 496924.4 407239.6 481878.8 806209.1 999722.1 663213.6 522185.7 574559.1 644539.5 1663407.9 508619.5 696866.6 393562.7 0 725410.6 1239614.5 1381988.2 986178.8 968892.8 892742.9 332299.1 546380.1 599058.1 699590.9 847227.2 776732.8 715809.9 647243.1 796689.5 182641.2 1023223.9 786375.7 910023.6 347953.2 1030005.8 711623.6 1105089.5 1203126.6 867293.6 703473.8 315.2176_182.1 - - - - - 315.2176 182.1 4 315.2326_231.4 0 0 422588.8 527150.6 0 3093177.5 0 292828 662635.9 1135084.2 1032746.7 0 420017.5 492778.5 1026587.4 0 0 0 0 1060419 839611.5 5068350.6 0 0 0 812779.8 670666.4 0 5468127.9 1276095.3 0 463277.5 0 0 1458121.6 0 0 0 90769.5 1008013.4 0 47635.9 2340391.6 0 339976.8 2001175.9 643557.1 76773.7 596498.7 869652.1 0 0 1223140.9 988707.9 1450498.5 829357.6 1081001.5 1176522.3 393935.4 0 0 0 0 583454.3 0 0 1552344.9 0 1275566.8 0 0 0 823616.8 0 1659478.8 1283430.9 0 291630 0 3587953 0 2216765 0 0 0 984149.1 0 9781.2 0 539188 0 0 0 612268.4 1301038.2 0 1584165.4 796936.7 958465.3 0 0 964879.4 728699.1 280819.5 0 0 868960.5 0 0 0 252861.4 0 685485.5 0 0 0 2371076.9 0 0 0 0 692790.1 0 679637.3 0 4774965.3 0 0 0 1525875.2 0 0 2529666.7 103080.6 0 0 538866 0 0 0 0 0 0 82836.5 1502994.2 2526145.1 679767.3 915791.1 0 0 650859.3 224346 552938.9 0 0 0 0 0 0 329133.5 0 0 0 0 2373096.2 0 0 2020797.5 0 0 0 659154.8 0 256062.1 310503.4 206148.4 0 0 4133376.6 609023.2 335774 0 1005886.3 1180688.1 1505579.4 0 0 1517895.8 1418604.4 0 0 0 2549781 2523012.5 2852209 19438.2 1613887.9 591111.7 0 0 564752.9 539125.9 715403.7 0 663312.3 545041.6 0 0 0 0 0 0 6111923 0 0 503088 0 0 2832320.6 792219.7 0 0 517106.5 549106.6 0 0 1198882.1 0 0 482206.1 0 0 3629772.6 0 0 771271.5 2060861.4 0 0 579989.1 0 0 0 688153.6 529989 345433.7 0 315.2326_231.4 C01953;C03681;C04042;C05479;C10839;C14475;C14962;C15012;C15108;C15156;C15199;C15334;C15339;C20219 Pregnenolone;5-Pregnen-3beta-ol-20-one;3beta-Hydroxypregn-5-en-20-one;5alpha-Pregnane-320-dione;5alpha-Dihydroprogesterone;20alpha-Hydroxy-4-pregnen-3-one;20alpha-Hydroxypregn-4-en-3-one;20alpha-Hydroxyprogesterone;(S)-20-Hydroxypregn-4-en-3-one;5beta-Pregnane-320-dione;Urushiol III;3-(811-Pentadecadienyl)-12-benzenediol;Bolasterone;7alpha17alpha-Dimethyltestosterone;17beta-Hydroxy-7alpha17-dimethylandrost-4-en-3-one;U19763;17-Hydroxy-5alpha17alpha-pregn-1-en-3-one;17beta-Hydroxy-217-dimethyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-6alpha17-dimethylandrost-4-en-3-one;6alpha17alpha-Dimethyltestosterone;3-Acetyl-5alpha-androst-2-en-17beta-ol;3-Ethynyl-5alpha-androstane-3beta17beta-diol;17beta-Hydroxy-44-dimethylandrost-5-en-3-one;17alpha2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one;2alpha17-Dimethyltestosterone;Cannabigerol;CBG M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ORNBQBCIOKFOEO-STZXPNGSSA-N;InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N;InChIKey=RWBRUCCWZPSBFC-SJOKZOANSA-N;NA;NA;InChIKey=IVFYLRMMHVYGJH-VLOLGRDOSA-N;NA;NA;NA;NA;NA;NA;NA;NA 315.2326 231.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3 315.254_261.5 178162723.8 102561240.3 123306658.4 115921397.8 111697996.5 90794060.1 47436779.9 98614293.3 121291205 255115472.3 174089146.6 101159475.6 119658104 65671229.2 99483848.3 109189475.2 128100595.4 148187939 161441906 198012762.5 219594491.2 117921024.9 44039776.6 103874584.1 131666872.5 140889565.5 124979354.2 159662839.9 141962291.4 164351497 165770392.8 144344838.4 205882132.1 191239741 70976135.5 126874542.9 157892614.2 150072407.8 55942667.1 176667022.2 15263635.9 120557699.8 211769226.1 133973629 195123441.7 61040984.7 129532661.6 87194069.4 120518097.4 120652544.3 85745531.3 112700209.2 171690277 167749330.2 151908493.8 124488437.2 238892898.3 189316196.2 103754125.5 152588871.2 107232260.5 211017334.8 101665417.1 90883114.4 173946801.7 197829968.8 51839141.1 89632936.4 167798893.6 211831256.9 158888241 182152727.1 81574196.2 126744929.2 139956534.3 134762383.6 54653283 86180596.8 186424758.2 155800513.1 111189418.7 99490897.7 159882956.1 83976204.3 90408062 39737982.1 111968692.1 71508782.8 124969926.1 134724003.3 52857422.9 95331832.1 90432549.2 77560795.1 115874163.1 169416180.1 213655701.2 115598552.1 117590228.8 74658191.7 84112277.5 118513454.2 114168107.2 62720559.4 185918100.5 107608427.6 138674730.8 133324055.5 199721960.9 172689748 94213865.8 134235789.6 169370161.4 122782642.2 242564311.6 81947193.2 176442049.9 153617600.8 174249074.3 140104674.6 42354507.8 191105130.7 127587818 135197911.6 146250963 180181631.3 119518582.1 104822956.7 148891821.5 118492849.5 62640469.2 218256071.6 176334482.3 151951953.9 102837542 93362375.6 128340961.7 49137125.6 125701557.9 183145147.1 73766872.6 121465596.3 45536277.4 46499858.5 106700383.6 142510963.1 165720789 167490827.6 102511985.8 83800686.5 144642309.6 142240432.5 91475809.6 73293945.8 109564171 79503086.7 143563338 127727332.6 107180263.8 161896478.6 106917797.1 73108447.1 123803128.5 175860741.2 148445614.4 115189089.6 165823033.5 170329736.8 134835292.1 108649147.2 133123080.5 64647493.6 85182097.2 165488013.7 141309157.5 78481881.2 229819279.4 69790245.9 256430821.5 114215929.5 140784686.8 69302035.3 91736336.1 194732384.6 217196157.4 135415476.9 109943527 90343305.7 83983708.8 178239445.3 25885736.1 120335344.6 173598893.6 182401582 183429110.7 75998502.6 193327548.6 133709580.2 89024042.3 95806155.9 123327211.5 139258196.7 175556311.6 166602440.4 94680150.9 132442076.4 161528390.5 96538550 76741687.4 116671115.3 97008094.5 142273233.4 152408884.3 85852324.3 151140811.8 99076902.8 272436911.4 147967925.4 118505963.4 118154506.1 217398560.1 137379780.6 126955519.2 125236129.2 171430422.7 177261002.4 98597034.7 91089290.6 169885281.4 115942453.3 222748211.4 165075609.8 95485769.3 140554709.4 24558185.8 131264463.5 24059485.5 199256850.3 132312252.3 140391692.8 27326957.8 159209466.9 88288672.4 121874441.5 119689134.2 81659399 102135489.6 315.254_261.5 - - - - - 315.254 261.5 4 315.2541_156.7 2139844.8 8706885.1 7943943.2 8028068.8 3722165.7 1494096.3 2050083.6 1913573 1741119.8 2445341.9 4059545.8 2089225.5 4137094.9 1142205.4 1309691 2092956.6 4222579.9 1943695.9 1345262.9 1832127.5 2195896.5 4052091 1850910.9 2156857.8 1250832.7 9032347.8 8632186.1 2962046.1 2169607.5 1829278.3 1219028.7 1294162.5 2034490.4 1381520.2 1153580.2 1882103 1825279.3 2679675.8 2137707.5 1930533.5 6977210 1281563.6 2052441 2671420.1 3176456.5 3757284.8 1269820.3 1391291.5 7418177.7 7348707.3 10150364.1 9378609.4 9007307.5 8640925 1575305.5 1286949 2682059.8 1714855.9 2216022.1 4251306.5 1672984.4 3734134.3 2768662.5 2483125 2614187.5 1510345.4 903799.4 1825626.3 1596584.5 2657883.9 2295285.1 2417840.3 1760329.3 2451247.2 8716961.9 8696471.7 2060534.7 3000557.4 1323366.7 1777167.1 2423622.9 2326774.2 2094970.2 2010193.3 2665380.6 1226170.4 1672593.7 1820985.4 2609377.8 1938773.6 3901467.3 1203691.1 1549156.6 2311253 1535137.7 2577013.6 2972165.2 8289790.4 8034388.2 8816378 8267284.1 7544601.8 7537483.9 4693979 1939811.1 1806609.9 1497467.7 1637410.2 1857277.2 2844809.4 4842932.7 2275673.6 1643298.6 3433303.8 2842054.2 1181107.1 2070207.2 2745156.6 5894214.8 1670079 1684305.4 2954740.9 1956852.4 7489911.7 1522127.8 1462358.3 2369635.5 2611489.6 2420203.7 3086206 1637913.9 3162303 1541401.2 1788344.5 1415647.8 1889212.4 3072550.1 1626882.6 2932540.8 2223765.5 3155809.3 1621940.6 3469504 1054575.4 1731442.6 3779112 10320082.5 10309255.7 10315090.5 8695836.7 8179246.7 6242098.6 2129715.5 1105946.9 3853622.3 2161334.8 1105007.2 1903427.2 1488685.2 2508006.8 1611483 1458432 1846428.2 2111773.4 1471682.1 2652065.1 1634855.1 1612215.2 6535648.7 1582945.1 2335860.5 2050025.3 2404510.2 8531048.1 7109180.2 3511437.2 3094613.4 2568088 1716299.6 2203798.3 5363469.4 1807554 1857300.5 1660240.6 3246173.4 1171451 1906272.8 1587945 1129385.2 3309529.7 1987045.3 2349379 1844595.2 2410599.9 1894591.6 3579596.4 11004799.2 7612170 9150800.1 8508173.5 8004640.2 8066391.6 1546351.2 2773228.5 1347874.2 2994126.6 6105727.5 1397579.9 2943061.3 2828297.9 1848531.3 3646885.1 2203503 1452379.2 725593.9 1781948.4 3599548.4 1542108.3 1644949.6 1637174.5 2307030.2 1652956.7 7922153.6 8171553.4 3444375.1 1517757.8 2458364.8 1827564 1723268.6 3975284.9 1167935 3837932.1 3873568.9 1688192.3 2604388.1 1322793.5 451713.1 2978654.7 2188978.9 2803909.6 498219.3 1657942.7 1874690.4 8719161.3 7575114.9 8912639.6 1999058.7 315.2541_156.7 C08314;C15988;C19622 (9R10R)-Dihydroxyoctadecanoic acid;910-Dihydroxystearic acid;(9S10S)-910-Dihydroxyoctadecanoate;910-Dihydroxystearate M-H;M-H;M-H Multiple NA;InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N;NA 315.2541 156.7 2;2;2 315.3566_157.5 0 244715.8 255942.4 244300.5 216883.6 211413.7 366828.4 212479 0 213197.7 246259.3 265403.5 219970.6 1204121.2 3793266 0 229934.2 0 212216.2 213676 288607 305948.7 0 455535.7 220896.7 249671.7 247655.3 216729.7 0 1389252.8 723411.7 0 267535 664571.4 0 0 891006.5 212250.4 0 575526.7 309109.1 311102.4 369845 221978.6 257902.1 0 0 1710286.5 239005.6 241281.5 257220.9 128963.3 128329.6 128125.6 0 0 226974.4 157827.1 823721.8 226387.5 818566.9 189649.9 0 0 1013669.6 0 0 0 0 160231.6 0 1827559.8 0 96860.1 119886.1 123586.4 0 1113060.2 110182.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2246575.3 0 0 106791.7 106477 117442.2 0 0 0 614842.3 0 0 0 0 0 704063.5 348030.3 0 523667.6 0 1279548.7 0 0 1978883.8 0 820392 0 0 0 0 0 599884.9 0 0 0 0 0 0 0 734863.3 1941057 0 0 0 0 1725889.6 0 0 0 0 0 154493.9 9944.6 10496.4 13318.2 0 0 0 0 0 0 0 0 674101.3 0 982827.4 156272.6 0 167446.3 485985.7 931164.5 0 416863.7 0 247699.3 0 0 0 1199526 0 0 0 0 0 0 0 0 694956.1 1392739.4 339966.8 324974 0 1297116.2 1792096.3 0 0 0 0 1118668 664818 2123335.9 0 0 0 0 0 0 0 496738.5 0 0 0 0 843747.4 0 0 0 580356.9 375219.2 0 1789492.4 2186918.7 26184.1 0 824569.7 0 424519.6 0 0 0 213038.9 0 860520 0 558530.6 0 0 0 0 1115679.3 0 1292299.1 0 0 1060511.5 0 0 606670.3 0 65503.9 97735.8 0 0 315.3566_157.5 - - - - - 315.3566 157.5 4 315.6426_95 0 0 1959252.2 281920.3 0 0 0 0 174727 0 586788.7 270076 0 73371.7 0 0 0 0 0 0 67840.9 750589.8 82179.5 0 0 0 0 476070.3 80508.3 149630 0 0 0 0 157834 0 0 0 183698.2 0 88468.2 0 0 0 0 0 0 69397.1 0 0 170963.9 0 371011.6 60900.5 0 0 229281.5 221485.8 109804.1 0 0 0 379168.4 461331.3 0 97932 199400.5 218837.5 0 320379.6 0 509936.3 98632 0 0 2273164.4 90779.4 127123.2 63941.9 64138.1 160780.9 80147.4 1216147.3 89010.8 167845.6 235789.6 120793.1 0 0 259655.3 0 178792.1 0 0 203319.3 91031.7 333439 0 0 0 0 0 0 0 0 0 341472.9 313186 0 140364.1 0 0 0 0 0 0 0 0 219136.3 274935 0 0 0 0 0 614794.7 0 0 173017.9 0 150212.6 296712.7 457366.2 223081.9 200410.3 0 310696.1 0 220402.3 0 0 183212.5 0 420461.8 142795.7 404092 0 0 118545.2 0 0 0 0 0 300711 547217.1 0 0 0 0 0 0 0 0 50654.2 0 66695.7 32480.3 0 272335.6 0 3898.8 0 0 0 0 0 195460 0 0 0 0 0 0 346718.2 0 0 0 0 0 0 0 1705550.3 316783.5 0 0 0 0 47313.1 0 0 0 620568.1 0 0 110629.6 0 0 163640.5 271221 223519.5 303931.4 0 476706.9 0 469813.9 479410.3 0 0 0 112418.8 0 0 0 0 0 234051.7 0 0 0 299853.3 0 0 0 0 0 155073.9 0 305410.9 0 0 0 176375.8 0 0 0 0 315.6426_95 - - - - - 315.6426 95 4 315.8875_30.7 2155578.3 371440.1 1241177.7 1162938.9 1077706.5 1678357.2 1748113.8 1530030.5 1994986.9 1062558.3 1861762 999719.2 1673713.9 1759486.7 2397626.2 1798050.9 1017868 2360400.3 2209135.5 1410677 2234557.7 1375685.2 3041878.2 1169865.4 2504663.6 1229500.2 823185 2173723.1 1310992.3 1265898.3 1152159.5 2142597.2 2077904 2182073.7 1457965.8 1629186.8 2409962.4 2353011.2 1531726.6 1851511.5 2720822.6 2159976.4 1825861.1 1508751.6 1673693.1 900449.9 1695144.7 1924035.1 1229790.9 1884286.5 3773805.6 0 0 0 1893258.2 1990573 1282468.9 1266641.2 1773099.7 1607091.8 923244.7 4038862.3 1449439.3 1877844 2489944 2044364.2 1254332.8 2000458 1567804.5 3001180 1457082.2 1987004.2 1783547.2 2553054.7 0 0 1678425.8 2211179.7 1092945.3 2132306.6 1641071.3 2019877.8 1746893.3 1336253.1 669579.7 968812.6 1851818.1 2130832.8 1064699.7 1894752.2 1658816.7 1622161.4 2059129.8 2133625.5 1075885.2 1612441.6 1549803.1 2161736.1 1006817.1 761798.5 1272133.5 0 3488557.9 2113748.3 524617.5 857407.5 1058686.7 1409380.4 2061591.6 1201059.7 2035583.2 1816009.1 2068294.2 1763180.2 1448811.6 1426990.8 2539150.9 2830684.7 2048008.6 1982112.6 1725552.5 1408432.4 1527632.1 829813.2 2005809.7 2016461.2 1021059.2 2022998.8 1719025.6 1261167.8 2128579.1 2801143.8 1453748 1970932 1935014.8 1835574.3 2311862.3 742345.3 1985807.2 2099151.7 1384155.8 1765578.7 1494843.7 2150429.1 1844377.6 1398075 590383.8 0 968861.1 430120.4 1197233 1584760.9 1956751.1 1964444.4 818085.2 2227897.2 2310068.2 1666413.7 1862307.5 1971063.8 1937844.6 2320365.5 1665573 2109394.5 2031877.2 814375.4 1148732.3 2498372.1 2110557.6 2328017.3 2168554.5 2279089.2 1806453.8 726476.2 1349103.9 1876929.3 1335073.4 1759993.8 1974243.6 2032496.2 1453487.7 1373420.1 1547416.8 1783360.3 2020886.3 2048582.4 1178885.2 1478254.8 1695499.9 1819992.2 1323145 2465392.3 1462932.8 1443769.7 993730.1 1727514 2537347.1 4075001.4 464590.9 1485230.4 447987.1 496453.4 1624596.2 2176061.9 2923452.9 2985262.8 1405716.7 1842581.7 1223838 2529949.4 1699807.3 1411579 2431685.1 1254076.5 1096358.6 1335768.2 1289492.1 2253176.7 1679514.4 2008366.8 1682583.7 2177538.7 1363620.9 0 1515571.1 1840019.1 1508238.7 1740411.3 2035234.2 2169676.4 1242273.7 2250581.3 1686061.3 1937587.4 0 1849776.9 2097511.3 1176848.1 2096523.3 1479166.4 1528457.4 1257203.8 3081773 1742147.8 2468902.6 318620.5 1578387.6 315.8875_30.7 - - - - - 315.8875 30.7 4 315.9258_29.5 891071.6 97687.8 0 0 493276 0 1045388.1 1014823.2 1476482 991004 957606.8 0 521906.8 646413.3 760250.8 892402.9 2635047.2 1393331.9 1728770.3 775778.3 480200.4 456678.1 537176 1623104.5 794492.4 0 0 1386048.9 0 469804.6 1519632.9 589347.1 1937741 635456.9 247399.6 556703.5 696200.3 420463 0 1113964.6 716697 909018.2 586102.3 718996.3 1739544.4 2380911.7 1507451.4 0 0 0 0 0 0 0 676579.8 567077.1 450710.4 1150346.1 896290.5 488976.7 742946.2 1303780.1 628812.8 2859597.1 1447632 559462.3 1255281.8 918719.7 581064.5 460418.9 729149.2 799266.1 583380.3 1453120.5 0 0 1216031.5 2801297.6 1809681.7 660152.1 740904 1392491.6 1707192.7 563402.4 1053252 596090 521029.8 1072537.8 493741.5 458118.7 729754.7 875481.7 515439.3 1038869.4 1351938 1253638.8 636145.9 0 0 0 0 0 0 800336.3 0 0 1033922.1 1142308.5 0 721264.3 830123 1238159.9 431253.3 607627.2 1416419.8 1651175.9 566392.8 2069861.7 1212274.3 472757.5 1284973.5 717347.8 718379.9 0 700344.6 749276.5 456263.2 1233051.6 1242883.8 1063668 505870.4 1604548.4 385228.6 759143.4 626220.6 1676259.1 844611.6 643128.6 744825.1 452384.2 1420299.9 437893.3 1199877.2 1310421.5 984623.5 1267807.2 47988.8 973160.6 3007374.2 0 0 0 2385020.7 0 857365.6 582561.7 1373083.2 0 0 1100818.3 1004955 642805.7 1041654 552398.1 963624.8 1648872 576966.5 967322.7 769705.8 399654.3 959197.4 0 1531687.9 0 0 519281.2 903335.3 2203610.9 712394.7 799388.3 825777.5 855329.8 474294.7 315148.4 1011233.1 2482032 0 256283.3 786927.5 937938 1671914.7 630214.1 496282 1466195.2 748577 1144763 0 214382.3 153656.9 311097.2 231692.6 392993.6 1201772.4 555604.9 245024.6 1456915.8 1880845.8 1945175.4 720560.4 998356.7 631898.5 730535.1 1096113.1 445306.6 929043.1 1280539.4 1341276.1 1930304.8 827760.5 399467.7 2665106.3 993989.3 301178.5 323134.4 1299034.3 821836.4 1649283.3 1007516.4 841244.7 792700.3 1076022 1200106.7 1680786.7 926896.1 737812.5 1237813.4 1067212.5 1219775.9 749328.8 1296624.2 1404522.2 945548.9 312707.3 277715.2 300115.2 345039.1 288769.1 315.9258_29.5 C07461 Chlorothiazide M+Na-2H Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 315.9258 29.5 4 315.989_24.1 2878036.7 0 1215168.9 1892239.8 2174758.5 2583103.5 5357082 1844640.7 2379808.8 2295503.9 3948402 2023376.2 2514518.2 3195842.8 2664273.3 5608966.2 1658646.1 2140626.4 1929756.6 1599021.9 2529052.3 1980465.3 3686951.9 2454986.5 3405423 2430854.2 1219574.6 1901019.3 2022126.7 1902370.2 1736823.3 6429541.8 3088021.2 1783914.7 3647118.2 6217679.7 2493475 2429627.7 3781603.5 1741540.5 1923029.4 1629210.2 2313843.5 5178014.1 3110794.2 5494646.9 2906990 1975343.6 1426615.1 6218315.9 954973.9 1179618.5 2519274 1241432.4 1600046.4 5570884 2327079 2170022.7 4448160.6 1813298.7 2255770.3 3049875.1 2349881.6 2512174.3 2423274 1684329.7 3885399.4 2340451.8 2892545.1 3978948 2859450.2 1374024.6 2176476 3556994.5 1263113.9 1106339 3516259.3 1632358.3 4039518.4 1350293.5 3408432.6 6466952.6 3693001.7 2408842.2 5152714.3 1308509.7 2223442.2 2586029.6 3306341.5 3807247.7 7339871.7 1464456.4 1705538.7 4042839.9 3951723.4 3878637.5 2693582.7 2340333.8 839720.5 1957930.1 6629849.3 563808 1653702.8 1186206.2 3350153.4 3439077.9 1141770.2 3296653 4578729 1657352.1 1936517.3 3412323.9 3393390.4 2629458.5 1933987.4 3008762.4 3126565 1725576.3 2492680.4 2934773.1 5724295.4 3390211.8 2404515.3 3951280.3 2265524.9 1844186.5 1926418.3 1418160.5 7526056.1 2212455.8 2630683.2 2209101 1771706 2878899.3 1283726.4 3238079.2 1683620.6 0 3165524.6 2803426.1 2258802.8 1974107.1 3618293.7 2330699.3 2112162.7 2289178 3860212.8 3549342.8 0 982466 1320172.1 1372424.7 2435734.5 3244800.9 8410934 1518740.2 4874545.7 1815794.4 2087428.5 4617081.2 2383904.3 2598803 2513226.7 2181029 3148695.9 3010154.6 3413516.1 2366530.9 2706266.5 6124289.3 2874571 4208180.7 2246517.7 3480106.4 1203691 3850967.5 2097809.3 1853281.3 3275367.4 1768374.1 2569590.8 2651907 2011172.2 3316785.3 2262578.9 2121291.8 2466320.7 6875052.3 2656815.5 2147629.6 1609633.9 2129066.3 2237071.8 1879900.7 1891540 3202290 1869539.1 3183010.8 2470351.6 2711977.7 1789522.5 3025813.7 1592664.5 5539691.2 1804378 1773787.4 3051021.6 2596020.4 2026120.5 5148853.8 4239644.8 5462725.7 2027800.8 1553686.5 1932846.3 3896337.5 2640021.7 5831656 4292379.7 2651149 1438074.8 2848580.6 1268415 2026881.5 4844216.4 3592110.1 2416847 1770956.2 4652889.9 2646800.1 1680975.5 790164.4 3409903.2 5413010.8 1563788.9 1114382.6 0 1998928.2 2733995.1 1488820.3 2356999 4286480.5 3394666.5 3864797.4 1032190 1275140.3 1828355.2 315.989_24.1 C02996;C18756 Meclofenamate sodium;Meclofenamic acid sodium salt;Phosmet M-H;M-H Multiple NA;NA 315.989 24.1 3;3 316.0432_25.1 9757683.2 5464059.4 4075544.5 2815335.9 824227.3 4946248.7 0 4628633.7 0 0 0 2627591.9 0 7067469.5 7164809.8 5509252.7 2573875 690527.6 0 457814.7 0 13079630.4 7390435.2 4369251.9 1668736.5 1606371.8 1818619.1 0 2523338.8 0 3411007.3 2586849.7 3563325.8 4386966.9 0 4835154.2 3755050.3 2271686.1 2651522.4 3224711.5 2216500.7 6424001.4 1264820.4 355347.8 5236469 2103911 2854756 7288602.4 2394569.5 580103.7 3090456.2 660467.7 0 204272 4757284.4 0 2964329.7 8290411.8 3770689.1 6251139.5 1007409.4 2045091 0 0 4312407.4 4183739.3 5935295.9 10228335.7 0 4123971.2 1940834.4 3372207.3 4537044.5 5681017 848933.6 296655 5079497.7 0 6114010.7 6087990.3 5099775.8 2579976.3 0 5637240.5 10744777 808198.2 0 0 1696001.5 0 4533277.9 4878135.8 4329113.9 899035.9 0 0 2977348.9 215460.8 679996.7 1239875 2297497.5 537779.2 662887.8 3828602.9 0 0 4836624.6 1726767.9 3734455.2 0 2283139.5 0 0 0 3820369.6 0 1729729.8 3762702.7 0 5208509.7 7637239.4 1997341 9185139.5 1035520.9 6166157.9 4906259 1229192.2 1945950 3288865.6 1709003.5 7456761.8 0 1782788.8 0 11193576.8 1146924.2 2518018.7 0 1985592 5402198.9 2424156.7 0 4765061.4 1867810.5 7507585.7 3098093.1 2768676.5 0 1973346.8 1372199.1 293760.1 1803169.3 0 0 0 3429169.4 4585971.8 2412704.8 1407472.4 3144866.1 0 0 6480669.8 3071635.9 0 0 5239492.4 10073919.4 1696800.8 2005087 4081442.2 0 0 1926029.2 2102901.4 4320732.5 2419075.1 4881506.4 0 6109384.3 0 0 0 9828509.3 3215507.6 6636923.8 7043540.7 1580111 7231074.3 2285190.3 0 1330711.1 6098287.8 1201502.2 0 6648200.9 1013944.7 485914.5 900385.1 1363626.9 898199.1 1177275.5 1669981.2 0 3548989.7 4236536.3 0 0 8166572 1851481.5 9889788 0 3461192.6 3882833.5 4265485.5 3487070.3 2652680.3 0 5533950.1 0 3043381.6 3166721.1 1616116.1 0 3842350.3 0 0 3302751.9 0 3153337.1 4123469.8 2666519.3 0 0 0 1671436.5 6337089.4 4319951.9 1926222.2 0 3913067.1 0 0 2057193 908851.6 1477197.5 12882405.9 316.0432_25.1 C04336;C20567 N-Glycolyl-D-mannosamine 6-phosphate;78-Dihydroneopterin 23-cyclic phosphate M-H;M-H Multiple NA;NA 316.0432 25.1 3;3 316.1186_47.9 626165.6 0 0 0 0 603127 1385182.6 99113.4 0 0 0 0 0 114604.8 0 0 0 0 1004662.2 0 0 1461124.2 1485387 0 83746.5 0 0 1326423.8 1519560 0 0 208534.1 692669.8 0 0 688357.7 0 66764.1 0 116913.8 0 0 0 0 0 650236.9 0 0 228940.7 1853182.6 0 0 0 0 1534748.1 695332.5 624191.5 739965.6 118117.2 0 0 245718.4 400909.4 713009.3 0 263644 0 0 0 303752.5 194016.1 0 745684 2847960.1 0 1754551.2 0 721595.9 0 0 0 0 280912.2 175433.6 184190.9 0 0 202064.2 0 221581.7 866534.9 0 942200.6 2482039.4 0 0 0 0 590160.5 0 159709.6 0 1188510.1 0 0 0 0 0 0 0 0 961097.1 0 535784.9 0 580493.1 0 0 0 0 0 0 829632.3 106812 0 0 1386733.9 551765.2 0 0 519320.7 2582548.9 0 1488567.6 562582.8 1842180.6 0 0 0 0 0 1077532.6 0 0 0 295941.2 226433.9 235172.5 0 517422.6 487101.1 337166.7 0 0 0 360912.2 0 0 0 0 698066 0 0 0 0 3910903.9 0 0 659818.6 0 0 611060 523761.7 370337.6 352452.9 0 0 0 903176.1 0 491115 1953398.2 0 0 0 576185 0 0 457851.1 652398.4 0 435075 0 0 0 0 585731.4 558689.2 428736.1 293763.1 0 0 0 0 735672.9 0 0 0 198426.5 0 0 388781.7 0 0 0 0 0 0 0 949109.3 0 0 0 3068521.5 0 1762764.5 0 0 0 0 0 238287.4 0 0 0 0 0 1392264.1 0 0 518220.3 0 0 220246.1 268691.3 429185.5 377230 316.1186_47.9 C10166;C12168;C12174;C12239 Piplartine;Piperlongumine;Crinamidine;Haemanthidine;Hemanthidine;9-O-Demethyl-2alpha-hydroxyhomolycorine M-H;M-H;M-H;M-H Multiple InChIKey=VABYUUZNAVQNPG-BQYQJAHWSA-N;NA;NA;NA 316.1186 47.9 3;3;3;3 316.1382_75 0 0 0 0 124282.2 0 118567.1 0 0 0 0 133698.5 0 194236.4 1127250.9 0 0 158094.9 0 0 0 0 120568.2 0 0 0 0 0 117996.8 0 92669.3 0 0 0 596930.7 0 0 0 395530.1 0 133290.5 190816.8 743470 0 126188.4 0 0 0 0 0 0 0 0 0 0 0 0 0 264909.8 0 0 0 0 216301.7 0 0 331947.5 0 0 0 0 0 0 195956.6 0 0 0 196483 0 0 0 0 0 0 301472.7 272872.3 0 0 0 0 0 0 0 142502.4 0 0 0 0 0 0 0 0 0 112594.7 0 0 490232 138567.7 0 0 865125.8 0 749762.8 0 0 448501.3 0 0 33338.6 0 471798.1 0 0 0 0 0 0 0 0 176484.3 0 46552.6 0 0 0 60382.4 368725.7 0 0 0 0 104922.4 458614.1 35793.3 0 0 0 0 0 0 0 0 0 175448.2 0 151543.8 0 96608.5 0 86784.9 457541.3 0 0 0 296148.1 0 0 0 0 0 0 0 506378.2 0 0 0 0 115344.7 0 111196.9 0 220455.6 0 1154635.9 0 0 0 0 220148.9 0 0 0 0 106271.6 0 364251.4 0 0 0 0 0 0 93766.9 0 402289.3 158369.9 115356.2 0 150962.9 0 0 0 0 262319.5 0 68326.6 1182763.1 114017.9 0 493211.2 0 0 0 0 0 0 0 0 0 0 821757.2 0 0 0 0 269472.4 295374.8 0 0 0 0 173948.5 0 0 0 0 60799.4 316.1382_75 C06540;C16427 Rescinnamine;Isopentenyl adenosine M-2H;M-H2O-H Multiple InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N;NA 316.1382 75 4;4 316.1705_23.5 5106356.9 5255153.2 4195629.2 3553528.6 13739513.3 4232764.6 4519890.3 6626969.7 6995322 6856217.8 4844693.7 5081300.7 5998787.4 6461100.4 4928865.9 5135449.7 7974228.6 6753173.8 3459054.8 5542042.6 8804793.3 6639574.4 4462532.7 4866244.2 4082806.5 2812478.7 2807148.7 4289181.3 8620106.2 5251763.3 9435954.8 9232402 3519577 6493159 9441872.7 4592432.4 4714008.9 4188973.3 6590670.5 6005066.2 4920681.4 4055948.1 6039867.7 9290088 10616217.4 7174191.2 11491340 13464833.7 2840254.1 2584744.4 9611093.1 8178270.3 3498095.3 3499592.1 4975821.8 5378245.7 5604801.8 6754387.3 3873286.1 8576451 9477091.3 12971832.7 4710859.1 5323842.1 4420876.1 11693306.5 7570976.7 8360396.2 5930907.5 5905358.9 14077736 5402901.4 8697485.2 7369948.6 2573949.6 2860332.4 4127267.5 8038115.8 5611474.4 8145915.7 3977749.7 7199633.7 10706552 6349469.9 6930884.3 6943889.5 7571710.5 5352462.4 9344347.9 3531092.2 5059280.1 3479875.9 6864585.9 4863485.8 7478571.4 3772357.7 8688322.2 2490403.8 1679917.2 5517218.9 7083441 2268343.2 2020477.1 3160262.4 3909999.7 2661140.2 7986420.4 8028542.2 4362223.8 13005829.6 6325270.1 3559580.2 6306405.9 4152482.8 8913042.6 9365786.5 3459018.9 6878504.1 5329344.8 5564705.4 4970208.9 8285442.7 4655974.6 3023102.5 8095474.6 9307846.3 4723767.8 4892007.3 5331182.6 8261714.7 3278047.7 7298229.7 6380076.2 4068961 5916919.1 4968663.7 5039376.1 11447206.2 4224147.5 4972328.9 11440049.3 7973518.3 7137120.6 4354325.2 9758600.3 9320995.7 5739139 5585493.3 11625086.4 5485625.9 2932685.2 2037059.8 6741886.1 4310191.5 11369828.1 2325711.5 5081076.4 5068275.4 7935605.3 5981326.6 7828263.4 10966713.2 5430561.9 4397340.3 5989743 11728041.3 7518149.6 5022291.9 4039189.9 4321679.9 6197186.5 3067574.5 6308712 3495216.9 1784820.4 6383369.5 7720483.8 3984874.7 5651987.6 9945759.6 7578273.2 6959612 3804491.3 9087888.9 8025470.8 6797881.8 5380266.2 4700996 9379995.3 11644737.8 7687298.1 7264566.3 12308076.9 7837139.3 4755242.1 5999704.1 4011757.7 3006727.9 4058428.9 7454836 2898932.9 3034777.9 5225892.1 4673285 7386408.2 4694532.6 9030119.9 8161793.2 6434876.1 6152938.6 7170963 6656648 3752113.6 9420748.4 11643083.6 6564600.6 5855886 7963582.9 6700695.9 8551312.9 6473478.2 12234767.2 3890751.6 4029733.6 5433480.6 14839814.2 7063060.7 7904012 4349209.4 7028685.9 8540333 6587667.5 4551361.5 3986709.9 0 5975322.6 2911118.5 7650220.2 4161673.5 8277716.3 3155165.7 6443649.7 4733077 2349459.2 2326792.7 5357321.1 2619717.7 316.1705_23.5 C10157 Lobelanine M-H2O-H Unique NA 316.1705 23.5 4 316.2125_240.2 5638287.1 3222708.9 5105657.5 4250430.6 4042070.5 3335717.1 1507161.8 1990670.4 5258982.1 16153243.7 6578340.5 3420661.2 3344898.5 1406572.9 2653782 3335729.6 4371720.1 4130634.2 5502291.2 10862994.6 23804798.1 5267238.7 983098.4 2683314.2 4216343.8 3007736.7 2503734.1 2663602.3 6679536.3 5618759.3 7207346.2 1891186.1 10624892.2 9667848.4 2116841.7 4957979.3 7601970.9 2934638.4 674000 6228953.8 0 5700072.2 12485326.8 2609738.6 6854255.2 1726703.1 1740021.6 1267129.9 1796428.1 2038734.2 1405079.2 1938520.1 2671967.2 3270093.7 3984330.9 3432541.1 12251066.8 10622574.5 3201685.8 4029387.7 4089174.3 8991626.5 1579953.2 1718176.3 3365725.7 16737608.9 0 1882475.2 9361584.9 14333530.4 4827637.8 9251688.1 1857114.9 9462236.1 5302959.4 4622935.9 0 2585507.4 8762588.2 12316997.4 4111099.8 4895791.8 7657601.1 2160155.1 1289139.7 0 3114699.3 92073.8 2644969.4 5098447.6 433755.3 2216962.9 1977725.7 2599517.9 5105840 3749949.7 12368381.9 2586107.1 3138921.3 1423125.6 1306522.6 3288133.6 2766012.2 828327.6 18205472.4 3747148 7310473.5 2768810.8 14296963.7 3938135.3 1267009.4 1667632.3 6735847.4 3542444.3 17064800.5 795710.5 11172463.4 3605240.9 6459243.9 3919074.6 0 6399738.4 4590642.4 3144786.4 3928847.8 8009542.4 12603561.6 1993999.5 6259486.5 2511433.3 539372.6 7314277.9 7556917.8 2749749.6 1872927 2341434.3 3384306.2 0 5864839.6 11751602.7 1294685.9 3348135.8 807639 0 3761147.7 4226933.7 4450059 4234264.9 1360747.6 1561381 4010141.6 2698792 1530170.7 0 18085588.1 1247042.4 3383444.4 3268045.6 2385339.3 5213454.7 1993416.1 1793394.5 3859788.5 11149643.2 5419104.6 14292664.2 8132739.2 5931923.8 2109051.3 2869839 5823451 1478423.8 1473526.1 5254495 3713920.5 1606334.5 11677638.1 1804299 12535414 2280895.2 2857774.9 1044866.8 2813137.3 12288677.1 8629316.8 924017.4 2878760.7 2763646.2 1576614.6 5083928.5 1036069 2031191.6 7762956.3 9206272.4 8179103.9 1572292.3 8128171.7 6965125.8 1147390.7 1922983.3 3358892.2 3343969.9 9085438.7 8030150.4 2022443.5 3451666.9 6571066.1 3044150.1 2158453.4 3648218.3 4984103.2 8965789.1 2278307.5 1806987.7 8862773.3 4077049.6 24772361.7 5363334.2 3307848.5 2647315.7 12898106.8 5438204.3 3121737.8 3023159.4 7914508.7 4181727.2 2581287.1 2098234 4317299.2 1749649.8 10125913.3 5289054.2 2403656.3 2602437 0 3145041.2 0 4747059.3 4320780.7 5723636.8 0 5451392.7 1986184.1 2912726.7 2217432.3 1229819.4 2316659.3 316.2125_240.2 - - - - - 316.2125 240.2 4 316.2488_211.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12757906.7 0 0 4281281.3 0 0 0 0 6623829.4 0 8659674.1 0 0 0 0 0 0 0 108958.2 229668.8 19259.9 201887.6 0 0 0 10239974.2 0 0 0 0 0 1753696.3 0 15502264.7 0 0 0 0 0 12489876.8 0 6158423.3 0 0 0 0 0 0 3500599.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8576334.4 81094 2628754.6 270014.9 0 0 0 0 16912657.6 0 0 0 0 8821042.9 0 0 5451059.3 0 0 0 8092414.9 0 2792898.8 0 0 0 0 0 3174250.4 0 0 0 0 0 0 10220626.3 7379691.8 0 0 1144305.8 0 0 0 0 0 0 0 0 0 0 0 0 0 851850 0 0 0 0 13652865 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4041810.8 3078460.9 4356015.2 4129596.4 2221935.3 3502015.6 3263007.6 2918213.5 2382529.3 2077189.4 8426399.9 2644902.7 2436921.3 2525830.4 0 2722403.2 2280500.5 3658504.6 2644445.4 2887942.3 4080090.3 2224165.6 1691408.8 4358705.8 4764082.9 5144516 0 316.8586_24.8 - - - - - 316.8586 24.8 4 316.8735_27.3 3964491.8 0 0 0 3210955.7 2242417 5369396.5 0 2100884.9 2171647.5 2054527.6 1506681.6 4418813 3373704.5 1248072.4 2738855.3 0 2004303.6 1350289.6 2277042.7 1276865.7 1976690.2 0 1459607.3 2454477.9 0 0 0 1920661.7 2512896.6 568258.2 1538921.1 0 1667809.5 765867.8 1757175.8 833619.5 3264209 1470130.2 3271353.6 924956.8 661012.7 4894849.2 2862162.7 1586671.4 0 932314.3 1575680.5 0 0 0 0 1459389 1566648.7 2055888.3 4823244.1 3310570 0 2881053.4 528368.2 1562682.9 3063255.8 1999658.1 2911880.2 1558206.5 4395027.6 3832911.8 1901701.8 1174907.3 890754.6 2173070.7 2831099 3166204.9 4013001 1565093.7 0 0 4087889.1 3711864.8 834065.7 3579209.7 1358517.7 2835620.6 1157964.1 617819.4 2869252.5 2497751 1056687.4 547813.3 791160.2 1793376.8 905564.2 710615 2263510.8 949594.3 1901166.9 2592721.1 0 0 1601430.6 0 0 0 2722946.2 2979413.3 0 2954787.3 0 1481306.7 1759492.1 0 2949411.8 2658159.8 1833293.4 0 2665326 3036956.4 0 0 3974862.7 0 1423840.5 4202330.6 0 0 3243078.1 1532701.8 3074530.2 2141028.8 0 0 865615.7 1009207.8 1869794 0 1278185.7 1559065.9 601123.5 2231187.3 1916676.3 3159010.5 0 2525447.8 1019667.1 0 3923940.1 0 0 0 0 0 0 1172576.3 0 3043044.9 2628652.2 954695.6 1372002 1763086.9 0 1322809.3 1049892.8 2239536.8 1223250.2 0 3247372.6 3123389.7 2559612.4 2410984.4 2298956 3257663.1 2319598.2 1341972 0 0 385717.1 3383387.6 701157 3518558.5 1037439.5 5036891.7 3718115.5 189699.8 1250607.7 0 0 0 0 2987684.8 2144433.7 0 1988724.2 0 0 3101008.9 0 0 725521 1981738.3 0 0 0 1808142.7 1978847.8 3737834.7 1446432.6 1132703.5 2316797.3 0 2678986.1 2448971.9 2271916.9 1566492.5 2154980.4 1886806.3 1771557.4 4782887.6 3883043.1 0 2315436.8 1545009.1 724159.8 1450077.8 0 2926029.4 998512.6 0 4301964.1 3861910.3 2222095.6 2759873.1 0 97520.9 1430598.8 918192.1 3134047.5 1344773.2 0 0 0 0 0 92316.8 0 0 1620802.5 0 316.8735_27.3 - - - - - 316.8735 27.3 4 316.8824_106 581259.2 872552.2 401768.6 621222.1 1402021.7 1621629 2392889.3 1571713 1679539.3 1810524.9 1256628.8 1825589.7 1974893.5 1396889.4 2162191.5 3148850.6 2373753.9 1558913.5 1336026.7 1806593.4 3087246.3 2203907.3 1272960.2 2279801.5 1918090.2 573813.9 570721.3 1507368 2055031.1 1533536.7 1122900.4 2904194.2 1895050 3221653.7 1525961.8 2320358.6 2164189.9 1284265.8 2077611.4 1806238.1 970962 1116712.6 2680332.2 1514779.3 2074262.5 2677298.6 2501471.7 1981256.9 680357.7 705874.6 850320.6 665445.5 295674.7 449401.8 2979532.6 2280193.6 1253612.9 1304925.2 1916800.3 1938062.2 2340289.2 1190624.2 2611290 921752.3 1590197.5 2148475.1 1931847.9 1535595.1 1599179.8 2025300.3 1630741.1 1845817.3 1969326.8 2440482.9 594514.4 461533.4 1869505.3 1176068.1 1491162.5 3508204.1 1616030 2165176.5 1646271.1 1708501 1928664.9 1511508.8 2050441.6 2440587 2143309.5 2875592.4 1819290 2207133.6 1287820.9 1821423.3 3029276 1674772.1 2031280.6 638903.8 457569.7 572348 423042.6 743927.2 604725.4 2193836.4 1436549.5 1984371.9 1413906.5 2577280.6 3114777.4 2653114.9 1982771.5 1562635.9 2001608 1768268.7 893213.9 2766786.8 1419420.4 1448540.1 2321261.6 1745424 1296909.1 1568605.3 2152989.1 753631.9 1787659.7 957270.4 2040218.4 1493671.2 1884714.5 1503305.5 2422957.8 2473896.4 1583196 1899175.1 2899335 2184892.4 2915505.5 589812.5 1186917.5 1128973.7 2627096.9 2804736.7 1687278.3 2143885.6 2473041.8 1881823.3 731815 862598.3 595801.4 508370.3 614023.1 866606.9 1340177.6 2011003.6 1062882.6 2716814.1 2128004.7 2513931.6 1606052.8 2823453.1 2543418.5 1473786.4 2937726 1781426 1233072.7 3157705.9 1945522.2 2339624.1 1699221.4 1691318.4 1523525.4 1297454.2 1266734.4 635094.2 704945.2 1573969.3 2567580.3 2970274.2 2775829.4 1777086.8 2356302.3 1639944.9 1510931.4 2178695.7 1854741.7 1775899.8 1988698.9 893194.2 1697354.7 2472151 2039629 1341918.9 2143092.7 1189039.4 1489591.8 1179194.6 674375.3 550223.2 341684.5 570976 633217 511358.8 1969169.8 1572229.3 2107161.4 1542843.1 1965428.1 1925687.6 1641845.7 1510210.1 2126164.7 2734151.8 1565976 2717403 1124092.4 1429815.9 2000178.4 2912838.4 2195329.5 2498276.5 2515517 2803179.3 430326.3 389750.9 2723112.7 1678213.5 2001450 1837085.2 2195712.3 1548874.1 881625.7 1912475.9 2552368.7 1582357.7 1364902.8 2640838.9 2096444.6 1825781.8 1337654.2 768410.3 1349540.4 2739807 1599356.5 482510 581204.7 720026.6 2037115.9 316.8824_106 - - - - - 316.8824 106 4 316.9027_154.4 384201.8 285854.7 392539.2 421895.3 1522751.6 944929.3 519877 656642.6 984058.7 493470.8 571579.4 691204.7 528608 826162.7 1346442.1 866427.4 519944.2 963754.6 786124.6 543405.8 1042711.4 945222.4 536484.5 821582.2 765171.9 253246.2 387958.7 796349.3 695125.3 1065703.7 1384010.9 696160.2 1075933.2 1019543.6 1017809.1 520750.4 1143790.7 1039818.3 1200324.5 844731.8 996075.7 378350.8 882762.7 315754.1 1046882.9 451090.4 850077.2 772437 524474 329585 359066.6 615504.1 485319.6 399061.8 1113885.6 946958.7 973285.6 1186435.1 1295487.1 1450421.5 558389.2 565573.8 718145.3 616360.1 807402.5 1016118.6 913395.9 1178922.9 704902.6 1371189 765731 746532.4 284638 1419225.6 681365.5 241325.4 499694.4 316791.6 600511.1 1286411.5 740571.8 828158.4 820589.1 1133197.1 888289.6 810383.6 794825.5 630942.1 1069041.6 531510.9 534261.5 709658 603311.7 484997.2 695890.8 307873.6 794238.6 387019.9 483689.5 428262.3 348750.1 284276.3 294892.9 1090349.9 791316.1 891029.3 910908.5 988729 1119940.5 993317.8 459141.4 1119686.1 1435874.6 451312.1 670481.5 1158312.5 772304.7 695600.3 937363.2 1025583.7 947730.5 466840.3 912710 408448.3 657520.3 621226.1 426468.5 1305047.2 847698.6 1142222.6 1085657.1 625700.1 760654.1 805499 893051.5 353703 1192932.5 799529.5 1009935.2 351869.1 744259.1 504672.9 216424.1 1153359 874944.4 676606 587713.1 399474.9 311010.2 477016.2 551023.8 392389.1 814164.9 546828.7 822545.9 1113992.3 586666.8 1034757.1 476040 845337 774461.2 1417729.1 413655.4 1064510 953593.3 653951.2 434989.7 509069.8 773300.2 631569.3 728946.2 1635311.8 998699.1 340755.8 249500.2 640545.7 728489.8 988979.3 891580 986731.6 969539.8 1268707.7 882481 1147808.9 571519.2 741044.2 519162.9 966865.3 548024.3 1033453 809713.2 814012.2 1008014.6 754165.2 635670.2 452384.6 308396 458670.6 204328.1 328795.4 286294.8 299883 1293016.1 867540 919408.6 1258916.8 808283.2 785031.3 384915.1 929279.7 1003321.6 1306247 1108081.9 858779.3 861446.4 808529.2 747277.1 1107274.3 369624.4 1044039.7 1257539.4 341138.8 283601.5 507442.2 743511.8 629629.4 1063400.4 1224536 823150.4 640073.2 829148.7 762941.3 637760 1088734.2 770313.9 959836.2 891415 322146.8 457691.6 313637.6 842134 715738.1 621003.5 353734.4 390940.6 559788.9 583212.8 316.9027_154.4 C19637 Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+Cl Unique NA 316.9027 154.4 4 316.9062_53.9 0 851338.1 681744.9 685666 279568.4 164169 457017.7 0 375871.3 0 221851.3 123727.2 180186.2 34211.4 310456.6 58614 117998.5 178431.9 0 236890.2 85786 20020.1 242323.5 185828.1 219294.5 529561.9 420137.2 93526 191173.3 97846 0 0 118555.2 78518.4 149031.6 250174 352699.8 30000.1 318964.4 184413.2 0 62186 308601.3 76369.7 250215.2 34386.9 98093.9 0 571506.2 528590.7 1004429.4 1067881.2 582781.3 608316.7 122550.4 130079.4 106222.4 0 126676.2 131670.9 67667.7 219865.6 112317.1 92119.7 207068.9 0 94790.1 182163.6 205397.1 192642.7 174058.7 86397.4 298310.3 103803.1 663997.8 725717.3 165532.3 115928.4 538910.1 61414.5 79569.3 259260.1 57298.8 80318.7 185062 98226.4 153519.2 153578.4 323469 151417.2 0 55320 70686.7 153728.2 181079.4 89291.1 0 416440.4 520032 965901.9 864722.6 566695.4 588426.2 295442.1 0 0 47193.7 0 265400 38997.5 0 0 139298.2 0 0 40551 0 0 243351.9 214648.3 215698.6 0 187366.6 275969.2 117796.8 0 65096.2 159128.2 134547.2 0 217357 88860.7 0 0 0 36178.7 141289.2 81910.4 149349.2 214849.4 154134.8 0 292260.7 310769 0 30383.1 647267 677840 892137 639381.2 0 0 0 139630.4 0 188817.2 382352.5 0 574962.9 450169.4 146012.3 0 0 171603.8 0 0 644908.2 670276.4 70142.7 0 92538.6 122459.6 0 433086.6 0 279385 0 163391.1 305643.9 144120.9 0 0 111320.6 0 72064.7 0 452236.7 253299.5 393104.3 78896.5 0 0 0 289698.6 0 0 399749.1 463046 495275.4 562039.7 417035.6 444532 790946.4 0 39878.1 615543.2 19011.6 331590 0 0 16024.9 16193.3 293722.1 126828.3 42214.6 203940.4 0 8579.5 0 109941.7 0 214177.8 484436.7 374344.6 130572.3 73171.2 0 0 773622.9 0 7869.9 323153.4 98476.3 58566.8 27346.4 0 0 0 0 0 0 0 0 403854.4 0 489392.6 0 316.9062_53.9 C19637 Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+Cl Unique NA 316.9062 53.9 4 316.9479_27.8 116660338.7 42263749.6 67558822.7 71088081.9 127698705.8 124289976.1 99974200.2 110987802.8 109674698.5 101591103.8 94896110 134065617.1 119352489.9 120337713.3 100130242.2 109891304.1 133316382.9 111981193 98746216.8 110258311.4 122076460.5 122639862.6 107178545.4 117713914.5 122077144.9 71360694.3 72208998.7 93023551.9 141742538.1 105573401.1 119485623.7 113854813.1 119623144.3 127219992.2 53514945.1 123143884.6 110487081.8 130130333.2 118578018.3 122067841 122347632.5 128729016.4 115245720.4 145486705.8 121002358.4 130842315.5 149353729.3 143741425.5 84670000.7 81913869.7 52000422.8 44932994.7 69078639 61520552.7 111848667.5 104805172.1 149326764.7 143140578.6 120235892.9 105162923.8 126566326.3 81058755.1 117443480.6 113191889.9 134179239.6 109026385.2 124054498.6 118167844.4 136676261.2 106265980.1 98905765.3 107360649.3 114000859.7 111904100.5 61285014.8 74878403.3 138165028 129677911.7 121818697.5 115904735.1 123435050.9 124885319.8 106495737.9 128755192.7 131922760.8 128163189.2 124254878.3 114846756.3 117953415.9 112084651.5 102170769 115121032.7 98510762.8 118444031.2 137911120.6 116066887.1 119281786.6 74497272.2 84283561.6 42311406.5 66953274.9 88230449.2 83018236 121479929.5 146318463.2 131071095.7 124966394.5 118494497.5 133913002.3 102929297.9 115769363.7 109394077.6 119937285.2 106903762.1 120667118.9 140810856.8 128399996.1 127903818.1 120547764.9 114103815.6 120844094.8 129477958.8 121009632.4 92122288.6 123775316.4 121700316.9 72451058.6 122699401 122677210.9 126646907.9 120476951.3 124237694.7 110259009.7 111167756.2 126262763.5 105973652.6 126263160.9 42237023.1 129765312.6 115241893 118245544.4 121855425.6 113452144.6 123658905.5 110372657.3 100449819.7 63695536.2 66829327.5 52222775.1 64098685.7 81779051.7 116601810.8 111933467.7 154508846.2 46877187.1 124218795.4 133869418 130777290 120685233.3 134871403.8 123746152.6 120885539.1 118655803.6 118651573.9 97823571.1 54117043.6 121572680.6 137320099.3 112989597.3 126241806.3 122006264.8 117389163.6 127286165.9 83907435.9 96891120.5 116710086 110568710.7 102243731.5 116694649.8 118413143.7 103584247.8 114366033.8 121279056 117433935.3 119684318.1 117360334.1 108957231.1 106123887.8 113923056.9 126878943.1 125908009.5 131827526.1 120959008.4 127912858.1 118012735.5 116406137.6 52055373.2 35817644.3 61076635.4 48839009.8 75805492.3 76157001.8 122481098.7 104228273.1 115032675.3 98330916.8 92209824.3 131927011 127022675 125844914.8 128730397 115635377 125945826.2 112697147.2 135999448.7 120438449.8 121696567.2 110355632.1 137547222 123477353.2 115923628.7 109007407.6 69522492.9 68697138.7 120069530.4 116446394.6 103239260.7 118216675.4 126033223.1 120499694.4 125848640.7 97312174.5 130554852.8 130518394.8 14563107 133658061.3 126567608.5 117880224.8 122555598.5 128819547.9 123452681.7 119448182.8 123130068.7 90611677.7 90321506 68584628.2 122917720.2 316.9479_27.8 C06636;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M-H;M-H Multiple NA;NA 316.9479 27.8 3;3 317.0367_167.5 613223.9 0 529285.8 582597.5 849549.4 724878.5 608464.2 701147.3 729132.6 610229.1 520663.5 997075.2 818910.6 728259.8 596158.8 554177.2 704307.4 662995.5 640907.3 538536.2 796797 604219.7 604302.1 850997.7 832116.4 840333.6 792729.1 570267.3 940025.8 828075 876973.8 674988.9 856010.7 969026.1 955019.7 663996.4 862378.9 881914.6 1127477.8 909106.6 1101292.4 899924.1 683918.1 1178032 763540.9 591351.8 987408 1365878.5 783888.5 806679.1 940373.9 530046.2 470599.3 544478.2 572733.6 825057.1 787072 450039.1 818025.1 581940 563865.6 572326 850109.7 595653 832176.5 865125.6 1063177.6 843373.7 938321.6 768415.2 558098 585007.8 857893.6 1030855.2 701731.5 667039.1 866370.2 429544.7 850476.5 744468.8 580549.1 771112.1 738996.7 425936.1 922711.4 687506 823261.5 898236.6 1033278.2 1101463.2 986929.3 1072192 1231623 1044372.6 1077629.1 938553.1 711281.8 747620.3 742972.9 908371.4 600268.1 736305.2 593399.3 675868 370559.4 730469 763350.2 794236.3 767382.5 776895.5 771704.1 544242.4 835330.6 867233.6 685061.9 928460.5 699876.3 904220.1 840939.7 907705.7 706342.4 646927.7 904008.3 826062.5 900706.7 980513.3 1031872.6 746640.3 830166.4 778197.6 766719.7 846842.7 667876.5 833488.3 890363.1 408890.9 746959.5 785057.1 980580.9 678376.8 732245.7 1033806.9 675606.4 992682.2 953190.7 824627 767027.6 597168.7 633387.8 443200.1 687988 809389.3 817213.9 936765.3 1009037.9 596257.8 853566 922421.6 536119.6 896677.6 945870.9 812205.7 885508.5 905288 372509 810243.7 995031 854464.2 852791.5 709553.2 922479.4 987152.7 868003.6 965825.7 677158.6 724161.1 974630.5 925307.9 785605.1 973968.3 691870.8 544369.5 776507.5 225291.2 596182.5 351554.2 782915.5 998236.6 525440 1047033.3 689027.9 956324.5 1027780.9 966867.2 877355.1 1022703.1 723449.6 1295973.8 741574 766847.3 615703.9 727272.8 0 767633.8 737620.8 0 810699.2 613005.2 796851 774435.9 726458.4 758374.7 728988.6 637817 781567.5 835277.1 813360.3 754439.3 762722.3 798707.5 811457 925299.4 764572.3 800462.5 768665.6 872031.7 977809.2 514692.7 791290.4 490389 662764.2 909066.4 685027.8 879952.5 1727188 1008942.2 895986.2 951768.4 950997 362300.8 674811.8 949141.3 1096144.7 1006679.1 1116655.4 675205.4 1047507.4 317.0367_167.5 C15452 44-Diaminostilbene dihydrochloride M+Cl Unique NA 317.0367 167.5 4 317.1092_173.1 0 138197 145959.2 187113.6 0 0 0 0 0 0 382569.5 0 0 0 0 0 0 0 0 0 0 0 0 80149.2 0 173982.6 172917.6 0 0 211055.8 0 0 0 0 0 291775 0 0 0 0 0 0 0 0 0 0 0 0 144729.8 163193 161780.7 134874.2 186868.9 224002.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200003.8 191316.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133094 143563.5 207910.3 165024.7 206288.3 197121.5 0 0 0 0 0 0 0 0 0 0 0 77683.2 0 103244.2 0 0 0 0 34640.2 0 159256.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238441.7 243264.6 212914.4 172717.7 211621.8 193335.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55895.2 0 0 0 0 0 173830.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244199.7 0 159056.7 201283 228841.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213772.3 104154.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210141.7 123649.6 86668 0 317.1092_173.1 C18692 Tebupirimfos;Tebupirimphos M-H Unique NA 317.1092 173.1 3 317.112_29.6 0 0 0 0 2697292.8 0 0 0 1903515.6 1919678.1 2495809.4 1948883.6 1787861.1 1086244.2 0 0 1282513.8 3881733.5 2115080.2 0 785333.4 1403544.6 979212.7 0 0 0 0 6243619.4 708568.9 2729616.6 3575473 0 2630231.4 0 11621723.1 2217772.2 299855 620516.6 10024.5 2914916.7 2793886.8 3867418.9 10976935.2 0 2695479 0 0 0 0 0 0 3826436 0 0 0 0 2023441.1 539773.6 0 0 0 0 0 0 0 4532274.4 2940996.2 2081304.6 2862777.5 0 0 5897522.1 0 0 0 0 0 1840395.5 3122822.4 0 3723580.3 0 1475937 0 5426821.9 2337289.1 2974673.2 111518.5 0 5233835.7 1864978 2760601.4 3547831.2 0 0 2378993.3 4224554.6 0 0 0 0 0 3789945.3 1898010.5 0 0 4661315.4 256963.4 0 1631738.3 6037675.8 0 5975363 1955286 37813.5 371888.3 5963257.5 4007619 1577040.3 0 8490093.8 6288907.4 0 0 1754091.5 247983.2 916073.3 0 0 170390.2 0 9081133.6 3877170.9 1306568.5 0 9182945.7 3882344.9 2222007.2 0 0 428656.7 3225039.2 10246669.4 1196477.4 1364738 572373 0 0 0 0 0 0 5499812.8 2900502.7 792343.8 0 0 2462818.6 6906371.2 269766.9 3154460 293821.9 507242.5 497336.8 8367437 8784026.9 0 716207.9 2566487.7 0 0 0 3834022.2 0 0 16007351.4 662811.5 0 2356239.3 936909.1 1249850 3913506.6 0 9816693.4 2100649.5 0 2894493 0 1855525.3 1013791.2 461536.4 0 1504223.6 273646.5 1734525.9 1353540.5 2956880.3 1094578.9 0 677101 679635 0 1844885 0 1498185.5 2175249.9 1323194.8 0 1715731.6 16258509.2 694219.7 696249.8 1491432.3 1358214.7 3222315.1 0 2296388.6 2327183.9 0 1772085 1930273.8 685815.5 687425.6 0 685674.7 0 2219707.9 2890733.5 1127596.2 2112778.7 2527774 3330965.1 0 963384.3 1712044.4 0 946934.6 1338129.9 19187145.3 0 1247679.5 2096244.8 1855056.2 685678.5 694907.2 671729.6 1706391.4 317.112_29.6 C18692 Tebupirimfos;Tebupirimphos M-H Unique NA 317.112 29.6 3 317.1375_83.5 0 8227030.7 13440968 13723631 0 0 0 0 0 0 0 0 2011374.7 0 0 2006094.3 0 0 0 0 0 0 0 0 0 13896320.6 13759355.5 0 0 0 0 0 0 0 0 0 0 0 0 2052096.2 0 0 0 0 0 0 0 0 11098404.5 10384480.8 7491349.5 5598454.5 9943017 10673266.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10639261.8 10974894.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42864.1 0 12582578.4 12902450.3 7400994.8 7339649 11928484.8 12304205.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12660572.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 857707.2 0 954784.5 0 0 0 0 0 13667714.8 13613533.6 8514108.2 8367194.4 12581264.6 12237241.9 1744596.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1718706.8 0 0 0 14160423.3 14363305.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2063690.9 0 0 0 0 0 13843431.7 13694002.6 8622255.1 3778567 13181024.4 12602379.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9648960.5 9605949.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13053127.6 13198335.4 4076922.2 0 317.1375_83.5 C09981 Zearalenone M-H Unique InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N 317.1375 83.5 2 317.1734_192.5 0 0 875269.8 0 0 361140.9 298718.6 0 447463.6 718480.8 0 0 289479.7 0 0 0 0 0 0 1691605.9 1138253.7 387488.5 261593.9 445288.1 0 156554.3 0 254345.5 532494.3 425067.2 1890680.2 0 707915.1 0 0 0 907126.1 350257.9 0 469348.8 203311.6 0 0 0 384899.7 258944.1 693573.5 330763.2 0 0 280939.5 205892.4 0 0 443442.5 0 463018.6 0 0 0 312532.7 318666.8 0 257614.8 273390.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1025550.9 355289.3 0 0 0 0 0 335515.6 367445.7 0 0 0 0 832729 0 0 286671.6 1886830.5 0 847527.8 0 0 492109.5 419007.6 0 0 0 784957.6 703197 805777.6 1207235.3 132964.3 0 567181.3 103573.6 837875.7 46681.2 1488117.8 543253.9 0 392030.1 0 1152885.8 0 219409.6 1357135.5 0 0 448912.9 114341.2 0 0 1306569.9 1096567.4 191188.4 0 123667.7 0 0 0 0 0 1040508.4 0 0 0 700457.1 90692.2 109876 261225.9 0 0 7882.3 0 0 0 0 41862 0 1027588.4 544282.2 0 0 146939.8 0 687084.5 0 0 1073531.4 0 0 831963.4 0 0 590636.1 0 0 765590.2 11941.5 1426360.3 661889.6 233928.1 0 0 0 1560075.3 0 87227.4 0 0 952509.9 0 0 573090 847558 622447.5 39937.2 0 0 234046.2 0 299194.8 169675.7 0 0 0 249076.2 0 0 679052.5 589490 0 0 1072823.2 0 0 0 1844546.4 0 0 550686.9 795366 0 283471.1 148261.6 0 998881.2 0 117090.1 0 0 0 206942.3 0 0 0 0 0 690340.8 614820 1233658 0 1159031 229831.8 0 148688 242441.4 0 317.1734_192.5 C14983;C15151;C15351 6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-317-dione;17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate;7alpha-Hydroxytestololactone;7alpha-Hydroxy-D-homo-17a-oxaandrost-4-ene-317-dione M-H;M-H;M-H Multiple NA;NA;NA 317.1734 192.5 3;3;3 317.2073_240.3 10180591.2 6763551.4 10133410.6 6084635.1 6218779.5 6030740.9 2831361.7 3412846.4 8069806.9 26538555.4 11812057.9 5851284 5475598.4 2768329 4886344.9 5760143.7 7515154.2 7300313.6 9472175.8 20950733.8 36067235.9 8274870.2 1457401 4696012.6 7320873.5 7037839.4 2958779.8 5128255.1 12275407.1 9628173.4 13462457.9 4774201.9 18843448.4 18038126.6 4509638.4 7574018.7 12861573.4 5734831.3 1021841.3 10045655.6 338725.9 9740216.5 22848375.5 8669294.4 12984274.9 2485561 10181645.4 3479120.4 3723149.4 3376140.6 2863292.5 2513016.3 6123491.5 5619802.5 6644558.2 5598080.6 21987532 17130013.5 5959318.9 8016444.2 7844316.9 14896405.3 3284601.4 1946055.2 7209718.8 25749177 432528.9 2633566.5 15153571.9 24139553.2 8921814.2 15839505.7 4633583.7 15606462.2 8387239.1 8316850.1 0 5257484.5 15685864 21882263.1 8232296.1 7197021.7 14289592.3 3862497.2 4618753.4 0 7598682.5 930628.4 5262866.8 9263070 1394558.3 4182398.9 3817062.7 4322666.3 9707951 10666868.1 21050582.7 4663667.8 7066752.6 2618985.3 2492981.6 7510657.7 4107341.2 1589326.5 29461431.1 9556161.6 12814182.8 5598544.4 24759908.2 16950400.8 5238944.5 3173603.2 11751769.7 5966299.3 27031791.5 1569379.4 14371376.1 5704599.3 8202240.7 10197127.9 569922 10482602.1 7468230.7 5034200.2 10299007.7 14564582.4 19883990.8 4097306.2 10632657.1 4534937.2 1319575.2 18289247.8 11611753.4 6185635.4 4022033.3 3416482.8 6049857.7 0 10180065 20405195.8 4904721.9 5912936.6 809103.1 756123.4 7037787.2 8169176.1 10173634 7020976.7 2815131 2776380.3 6824188.4 4090109.2 2810044.3 1552714.1 28713696.9 2542217 9556725.3 6555755.9 6200002.3 9315423.3 3513830.2 4425769.2 6072513.8 19088392.2 8537945.9 24093332.9 13869550.8 14484222.7 3397331.5 4445062.4 8930350.3 2959071.3 3025922.4 17585877 5496218.4 2630901.4 20579226.4 2366856.3 21471185 4924724.3 5347251.9 3256240.3 4635402.9 16356337.4 14665761.5 4794055.3 5017065.1 4054774.1 3187065.7 9102239.3 1016495.3 3282218.4 10996833.4 15463585.9 15447600.4 2997957.9 12086105.9 11597539.7 0 3559014.3 5607607.9 7002646.5 13441409.3 14011666.7 5241722.9 6954929.3 10966789.1 5389443.2 4089270.4 7090695.5 7565431.2 15638092 9980307.4 3386078.8 12857602.1 6363001.9 41838042.2 8891662.7 5486178.2 6282221.2 22130996.7 9675778.9 5283256.1 4639921.9 13196719.6 7435914.4 5116178.6 4015359.3 9790827.8 6765422 18555099.4 7661857.7 4412827.3 5589033.9 0 8134853.2 5024166.6 9036979.6 7681918.8 9342541.1 1409708.9 9179500.5 3343649.1 3858950.6 3875777.9 0 2520660 317.2073_240.3 - - - - - 317.2073 240.3 4 317.2252_19.4 71535.2 0 0 0 140378.5 78338.9 85393.3 68904.7 72399.4 1242235.8 78684.8 144969.9 869338.1 1378477.3 100346.3 103094.4 419715.7 823484.6 414508.4 104206.1 129193.8 106870.5 130786.3 83100 433384.9 95120.3 93610.6 87678.1 98692.6 90379.4 100918 114328.1 117470 557909.9 701576.7 123396.5 542057.9 105098.6 1753087.7 110853.7 115702.5 392898 462637.2 111302.3 449584 476250.3 140628.2 96867.8 106073.4 105554.9 115861.7 0 0 0 65036.9 131417.5 76549.7 606133.9 148301.8 88770.9 62554.4 108318.2 422801.9 58970 108112.5 400787.4 56756.4 641406.9 1130134.8 587055.3 93741.3 94732.2 83146.4 105407.1 0 0 1896693 86065.5 414180 61358.6 66210.9 970475 111398.5 677523.2 918480.5 53713.1 599764.1 55063.8 60021.3 69075.2 55096 57639.9 54831.8 472321.8 649312.5 697200.1 73474 56646.7 43639 51870.8 0 22910.1 0 42495.7 58365.9 68466.2 78666.4 57096.3 43326.5 59625.5 556984.2 424815.7 309867.2 330014.3 63615.6 373637.9 70768.5 58197.3 613451.7 71763.8 909871.9 101975.4 1461507.8 30501.4 161407.2 688304.2 397364.7 751687.2 76034.4 251978.2 627171.3 305266 66944 70387.7 491033.5 62545.4 125472.2 0 105014 52159.8 578551.4 56631 59426.9 336654.1 1888648.3 365155.7 0 0 0 22634.3 417116.6 306612.1 543119.2 627097.8 97157.5 48843.5 70535.2 695520.8 369731.7 38245.6 241891.4 52648.1 302347.7 30630.3 49896 58759.2 76567.2 55383.7 35894 361244.6 352036.8 354141.9 52949.9 122460.4 38281.7 35802.7 178421.3 511376.8 1232818.7 34878.5 75258.4 259801.8 347128.4 83203.5 35390.8 128314.6 56030.7 1209359 1323784.3 354521.2 483556.7 490771.6 1836691.5 382108.5 155972.7 68200.8 385385.7 75225.9 49484.4 1070295.4 0 0 914329.2 530085.8 591921.9 272925.3 995154.2 551804.2 72621.5 17235.4 1178891.5 0 725803.6 36716.1 23442.1 170274.8 417311.7 30578.7 83113.6 6838.2 16490 9577 0 43626 29541 393605.9 900747.6 199735.9 20794.9 311893.7 22177 1203859 195166.7 466362.4 0 44667 476098.9 1230134 38855.4 222668.7 46809.5 447049.7 181103.6 17286.8 75714.9 82435 35715.2 317.2252_19.4 - - - - - 317.2252 19.4 4 317.2252_261.4 51709872.3 13433563.9 30768412.3 26281328.5 39883993.1 22228847.3 7719747.8 14612034.8 40086028.7 122897873.3 50306208.5 27957342.8 33903217.8 10282402.9 29003678.1 32955166.3 35965339.6 56617507.9 62657860.6 94360641.4 128337668.6 36376802.1 5351941.3 27661698.4 64301617.3 30879430.7 20099129.4 32627350.1 59239563.2 57310128.8 53909595 23555999.7 66536667.3 118338815.6 32528623.3 40017532.8 56529207.7 45791464.9 5019887.7 83197387.1 117363.6 55300229.2 108802894 54905964.6 103749270.4 10910526.8 55705601.3 11258683.6 20136721.1 19223419.7 11202921.5 17767398.7 37276781.5 37549167.1 21684265 31467858.5 121897195.3 82144260 42544745.1 62252531.7 37943895.1 57711465.3 23007231.6 12675614 29546584.6 109029800.3 4597039.6 16121176 74791789.6 119926842.6 52706135.5 76198256.5 16488307.7 81411230.8 34784276.6 27860725 5667744.3 23790206.4 81806734.6 89196356.4 40575222 38876222.2 64954693 21235649.2 16704247.8 2027530.6 31232301.4 12208697.6 38943451.2 58275302 6272456.8 26179869.1 16188406.6 40101194.3 51702229.6 55803674.7 93725758.6 20362491 20015376.9 9827320.2 8707156.4 18466218.6 16400920.6 9048785.9 128946262.6 61171853.3 53002904.4 33347254.2 105812540.9 85967239 13887045.3 34117411.7 40158803 27773243.9 121137999.4 10361846.2 63328483.5 40268276.3 61858144.8 54186891.8 2757486 66331993.6 38068683 20804691 63891070.6 88525683.7 83838263.5 22083246.2 56758874.5 33864384.5 7138701.1 93236006.7 60887193.3 59436806.1 19842680.8 24232228.2 35116453.6 0 52414736.6 97569767.5 13172099.9 34065835.7 3717887.6 3492706.7 29566871.6 49465393.8 33617425.9 32359204 12586227.1 12897867 32700396.1 25313020.5 16076539.9 14321081.8 120257368 12300027.2 55987860.6 34246346.8 24844674 64475927.7 27294082.1 13109002.9 38885400.4 91866107.3 59080946.9 146749465.9 56166208.7 57618875.4 24704972.7 34231158.1 47189572.3 16416948.5 22234376.5 43431032.6 29310027.2 20217320 94588181.8 22985613.9 108970375.2 26157509.6 30987214.2 16417921.4 24312984.7 82732024.7 69658563.3 25017005.3 34568011.4 24916790.4 20306898.7 45415865.5 5071760.9 21582386 57468752.3 84859765.2 67362336.9 18171069.8 59593255.4 52123202 10161724.3 10665231.6 24635930 28568439.4 88337645.3 69866960.9 17563877.6 45166287.8 60509263.9 30643399.3 12444878.2 35467927.8 36475563.1 61962876.1 53406014 13290832.1 52818987.4 33252695.3 139661106.9 69763271.7 31391000.2 25938788.7 118103441.5 52370202.3 27212225.7 24849965.4 72970296.7 45071866.9 30722970.9 19024794.4 68624873.2 27687952.2 117527963.1 58583117 24156834.9 37395542.5 0 44920321.2 562579.6 84362563.7 48688965.7 41516213.4 563425.8 44319245.3 18548066.6 21217598.3 21532542.4 7170579.8 16072406.9 317.2252_261.4 C00712;C01712;C08363;C08367;C12103 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;omega-Cycloheptylundecanoic acid M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;NA;InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M;InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N;NA 317.2252 261.4 2;2;2;2;2 317.2322_261.7 47102981.6 2520911.3 0 7030711.1 37999825.3 0 0 0 0 78074977 30537554.7 25170108.3 14625804.8 0 0 30063266.7 32018957.3 54328806.2 36652613.8 89860761.3 130852039.4 22462910.2 0 11426332.3 30850454.8 0 19193928.9 8239236.8 0 16218887.3 48649017.6 0 20485512.8 110746655.3 20281461.6 18357419.9 0 0 0 76123407.8 0 49389116.2 0 50419158.9 95491406.1 3412447.5 0 4765221.7 0 4548619.8 2820255.7 0 0 8835664.2 0 0 74518128.7 0 38349436.1 24710187.9 10461500.6 23241914.1 0 386163.6 25707295.4 99524775.6 0 0 71393543.9 108469442.2 48871076.4 69310746.7 2047262.8 73742129.7 0 14736201.6 0 0 73803516.2 23449671.4 0 0 60421482.8 0 0 0 0 2791050.7 34427422.2 51744937 231612.8 0 8029136.9 35163582.8 51303321.7 49877106.2 55901955.5 11405951.7 0 0 473022.3 5966442.5 0 0 125802991 57968361.6 0 9120837.4 69467177.7 78578727.1 11003404.3 0 39547609.7 0 55738538.6 0 0 24225301.6 0 32897124.1 0 0 0 0 0 93011810.5 0 0 24807616 0 0 29875413.7 57320975.3 41701300.2 0 6175857.6 19915811.4 18266014.5 51592471.5 94969238.8 0 0 0 0 0 16720616.4 9000019.7 7715537.6 0 6920594.1 21278626.7 15196088 0 11998642.9 94364609.9 0 0 0 0 6777496.6 0 8882775.1 7254812.7 0 32086445.2 7778808.4 45830306.7 27169687.9 6695199.3 28310868.9 6325981.6 0 0 6648542.9 6355099 7766361.5 51510352.7 7181815.1 129204487.1 7333172.5 19896754.7 0 0 99500543.1 60161942.1 20856784.6 0 0 16620567.7 27771170.8 6902854.5 0 70773313.9 56865236 0 0 49030709.7 7305167.2 6340518.8 5177744.1 16262768 5401754 82051883.8 69042417.8 5174758.3 0 0 0 11167772.4 4786946.1 0 60675983.3 0 19020201.4 0 0 7874125.1 67483538.1 19078950.5 17111010.2 109975566.9 0 4797991.8 5405545.1 70893679.3 26236852.3 4933714.6 5070216.4 37678037.8 0 105796965.2 38544483 15312655.3 0 5071710.1 0 5430366.1 80759844.4 0 0 5655997.8 18080515.8 0 4852761.5 16404405.8 5024870.9 0 317.2322_261.7 - - - - - 317.2322 261.7 4 317.2333_179.7 929696.6 851052.1 1076221.6 951843.4 0 694489.5 0 0 853504.1 1150680.7 1297608.2 0 0 0 619478.2 0 0 0 1108040.5 936191.6 1647844.9 834297 354869.2 464080.7 975199.7 1128141.7 973711.1 1130767 0 1270169.2 0 604348.1 1311368.4 0 418292.8 721417.8 817530.4 0 497611.3 0 0 0 1199640.5 0 0 0 741621.4 479805.9 950237.2 867742.2 934132.8 1053444.4 1384439.3 1368709.9 966620 0 1122654.5 0 0 897431.4 960092.3 1432476.6 534155.5 821935.9 813608.4 0 463418.8 0 0 0 1244663.8 1261403.5 511812.6 0 1301939.1 1191374.5 451229.9 645334.5 0 1017922.3 751159.7 0 0 656311.7 601258.7 465771.6 0 461511.2 918389.6 0 577957.1 720352 848039.9 0 594656.3 0 1062343.5 1052562.5 983104.5 838661.3 925601.2 976578.1 1020561.5 722034.7 0 0 0 796972.2 1036317.5 1326769.2 0 0 0 712003.7 1067416.9 755930.2 1280249.3 685998.3 907140.8 712624.3 0 1047738.7 999854.7 1008610.6 0 0 0 778800.5 0 742396.2 585613 1733522.9 1050732.5 1089005.5 0 512066.7 753044.5 326785.8 0 760234.3 684157.1 978080.1 502309.9 396452.9 0 907847.6 1347654.3 1284384.3 1020595 965217.6 1065929.4 956218.2 555869.9 317691.8 0 658341.7 0 0 666445 1329097.9 0 709116.4 767941.3 0 966200.3 934593.1 776730.3 981743.5 1377164.9 717056.1 744759.4 0 551169.6 1054786.8 990955.3 597054.5 1335177.4 646981.7 0 838453.8 1724687.8 677364.2 0 0 845034.5 700742.4 826455.8 0 0 966503.3 367674 647634.8 852013.8 1234536.3 0 695046.4 1444217.3 1058976.1 1017692.2 943569.5 1058592.1 1098224.2 0 0 597956.3 0 0 512554.1 650013.7 814083.8 786097.8 915762 818402.5 862279.6 0 0 1686151.5 0 0 876231.1 0 974509.4 1084195.1 1039832.6 817148.1 1070920.6 834086.4 494701.6 922773.7 0 0 0 740465.3 0 683984.2 0 88591 842970.4 1142213.7 1161500.3 509434.8 1384917.3 558467.8 1167323.3 1046066.3 917308.9 904218.5 317.2333_179.7 - - - - - 317.2333 179.7 4 317.2604_255.8 1570908.9 904878.3 2455059.6 2205242.6 0 1094169.4 0 0 0 3423905.4 2129643.4 0 1788976.2 0 1311245.2 0 0 0 2243778.6 2003320.8 3917770.3 1173418.2 496599.8 973873 1975237.9 1123024.1 1182983 2100843.1 0 2015684.7 0 1111068.7 2286410.9 0 0 1524588.4 1125679.8 1419564.7 0 2097690.9 0 0 0 0 0 1113229.5 1202536 649064.8 1040114.1 1135914.2 851811.9 1150498.2 2303507.7 1656398.2 2726087.4 0 3020390.2 0 0 2794791 1695436 2066379.4 0 1720681.9 2381416.1 1543172.5 0 0 0 0 1554556.1 1776297.7 896292.6 0 995331.6 2213280.9 0 0 0 1333607.9 892768.6 0 0 694356.9 0 0 0 493330.3 0 0 0 604275.8 625784.8 0 1024702.1 0 1692682.3 1712038.5 1915984.7 676632.9 506116.7 1849827.3 1322981.8 0 0 0 951512.1 1013441.5 1998532.6 1626822.7 0 0 0 0 2532056.3 0 2040705.4 4066320.8 0 1033287.6 0 1549381.3 0 930211.7 0 0 0 0 2519116.3 0 0 1813025.1 1285491.8 1487512.8 0 1365644.8 0 0 0 1400496.1 0 1127822.6 0 0 0 1556457.7 1315744.9 1595363.3 829756.2 480769.6 1290487.4 1323891 0 2178588.4 0 0 1084406.8 0 0 1268818 0 0 957470.9 0 1815778.1 0 1277123.6 1265453.3 2598711.1 909498.5 1355360.4 0 0 2632723 2070486.8 1323626.4 1953067.1 0 0 870121.4 1072865.1 0 0 0 1666669.2 818924.2 0 0 0 1034422.5 0 0 1332397.7 2057676.1 0 0 2806851.7 3618859.8 1086897.3 1992271.1 1307453.8 1801911.7 0 0 824699.1 0 0 0 542020.3 1006725.9 0 0 0 0 0 0 2614975.1 0 0 974251.2 0 0 1419297 1958737 1343353.9 2489034.1 652023.1 1968900.1 1530078.7 0 0 0 0 0 0 0 0 1733805.7 1117782.3 0 0 1463608.3 0 1137727.4 3285104 1411329.1 0 317.2604_255.8 - - - - - 317.2604 255.8 4 317.3154_172.7 0 227371.8 107621.4 321901.1 0 0 0 0 0 0 426688.4 0 0 0 0 0 0 0 47698.9 0 0 0 0 0 0 198468.3 333039.1 0 0 231121.9 0 0 0 0 0 23396.8 0 0 0 0 0 0 0 0 0 0 0 0 233528.3 332074.6 381894.2 109110.6 126733.6 362925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391109.4 302933.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119494.8 227978.5 204115.7 0 249877.8 0 0 0 0 0 0 0 0 0 0 0 136779.2 0 92369.9 0 0 0 0 71198.5 0 199799.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244435.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396324.2 0 83071.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170713.1 0 165270.4 243092.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246017.8 0 0 0 90886.4 0 0 0 0 0 0 0 0 0 0 0 528625.4 0 0 0 0 121996.4 263411.2 139480.5 0 317.3154_172.7 - - - - - 317.3154 172.7 4 317.9512_26.7 5939655.3 2975184.6 3624480.6 3920583.2 5579145.3 6419594.7 7720208.1 5587042.9 5371029.4 4970197.8 4753102 5844263.6 12785900.4 11750384.9 8949880.3 5217431.5 6116276.2 8118121.6 5151075.5 5936494.9 6195288.5 5864733.8 5442035.1 5786380.8 6075409.1 4104724.5 4226446.3 4528114.6 6949541.3 5463198 5549143.7 5584149.6 6141459.9 11080341.1 6766584.5 6098089.4 5658311.7 6693584.5 10015137.8 6686324.4 6999156.5 6792747.4 6676444.9 6262392.3 6310744.2 5888411.6 6936326.8 12771786 4935220.5 4784569 3267949.9 1940158.5 3275493.9 3327787.9 8479472.8 5761371.9 7381882.4 7523208.5 12299832.8 5959402.7 6620206.4 4884957.7 6300808.3 6639268.7 13565047.5 6483859.6 10199651.2 6192933.8 9218814.6 5966721.3 5970247.4 5757315.2 6019162.3 5742112.5 3408881.7 3772582 7934753.7 7038426.7 6188962.6 6380339.9 6022026.2 6698584.9 6641822.1 7067607.2 7266325.1 7105283.2 6506509.6 6029059.6 7094889.2 6263967.4 5640038.1 5258383 5421769.6 6588894.9 7054772.2 6225916.3 6863946.3 4128185.4 4039048.3 2138720.2 2249462.3 4070368.8 4123537.3 8685104.3 8789505.2 7489478 8517240.7 7802340.5 8219050.5 6925093.7 6950688.6 6589019 7176398.7 6142007.4 7072479 8922647.3 7850929.5 7361598.3 7504570.1 6872797.9 7913989.8 7705223.5 7906215.6 4179328.6 7610851.4 6978085.6 3389927.1 6787466.9 6965871.6 7350553.4 6348569.6 6656107.4 6530669 6236653.6 6553217.4 5912127.4 7469813.4 1070658.1 7757941.3 6533547.2 6727792.9 7595699.3 6607593.5 7410101.9 5974158.7 5530705.3 2148165.4 3780382.6 1214095.8 2131013.9 3665204.1 6174696.5 6003879.5 10114853.7 3564660.6 7598117.7 7810027.3 7438633 6869844 8826405.6 6342893.6 7133097.1 7041150.2 8213834.9 5302335.8 1616888.5 7542934 8008951.7 7236220.4 7165122.1 8284293 7483901.4 7235184.2 4190251.4 4658526.4 6866105.2 6364156 6026789.6 6598065.7 6306969.5 6116728 5957876.5 7296055.2 7372510.8 5934288.8 6886883.7 6081385.8 6451529.7 7199207.9 8275942.3 7779341.4 8188197.3 6759012.7 7156717.9 7621143.6 6893257.2 1204285 353511.8 2125875.4 1073761 3212775.3 2836014 7182668.8 6324816.3 7517519.3 8308008.1 5152084.3 7405023.8 8309219.3 7660087 7308864.3 6904921.3 7791851 6846522 7365623 7153902.4 7580584.7 6198419.5 7982033.9 7347223.5 7097413.7 6521428.5 2757155.3 2877174.5 6427835.7 7448127.1 5524534.6 6813701.3 7911000.8 7256633.7 6864238 4655003.3 8196412.1 7954807.2 0 8028498.4 7644495.9 8252504.8 6327579.8 7476778.8 6967523.7 6800495.2 7155421.6 4507676.5 4384264.4 2648429 7545013.5 317.9512_26.7 C11065;C19126 Nitrofen;Oxapyrazon M+Cl;M-H2O-H Multiple InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N;NA 317.9512 26.7 4;4 318.0195_46.7 0 0 0 0 1101930 2124556.6 2426913.1 609957.6 1244673 1227572.8 0 865186.7 2993013.3 2576967.2 2582105 390567.7 680411.9 2687609.5 0 1100226.4 783676.5 1180821.1 590056.8 0 1384880.6 10292495 0 2986889.3 3550845.9 0 605802.8 502870.3 0 2892665.7 5644665.5 0 0 810612.1 2714093.5 261240.9 292070.1 422734.8 195724.2 497174.5 748354.9 2568243.9 1097284.2 6567955.7 0 0 0 0 0 0 4873212.3 1170456.9 1184042.1 1678063.1 2979234.6 1403184.1 1711643.1 0 3799566.3 762844.1 3786275.4 2035779.6 4060198.9 1817762.9 4191121 1060465.2 0 1774930.3 747218.2 1046260.7 459190.7 10338062 0 1144312 947349.8 722143.6 4695226.3 1147992.1 833026.5 341968.1 192144.1 767194.3 108302 475703.8 3285528.9 109767.7 443734 5826146.1 937822 443753.3 301935.5 671005.9 780361.6 0 0 2085550 4852694.9 0 495002.6 0 833793.7 7132708.3 0 809939.8 634019.2 856850.4 565644.1 2585189.5 785165.6 577319.6 1628314.6 790158.9 0 0 701167.5 1204771.8 0 0 0 0 0 0 0 3613912.1 5270226 0 608120.5 0 695647.9 0 0 0 385390 0 731306.2 676388.3 0 754272.1 790536.3 2734276.2 713709.3 0 0 0 7515540.7 0 6530679 0 0 0 3295052.7 6714838.7 2302300.9 613178.6 2709893.5 180240.3 5351640.4 163733.9 0 0 0 0 0 0 0 953564.2 156993.3 244906.3 0 135473.8 0 5600927.5 0 215858.4 0 354523.2 0 0 0 2026609.6 154790 3406172.9 0 0 324706.2 0 0 1093621.5 0 3495355.1 2263395.2 272283.5 0 0 321329.6 4288596.3 0 0 0 0 0 0 497807.5 387981.3 0 0 5805821.6 5785441.6 0 0 1327573.3 588560.2 895855.1 0 547579.6 0 0 712249.4 7497219.8 297933.2 0 487362.7 0 3614118.6 367324.2 763310.5 0 0 836923.1 573290.4 0 2506877 559485.8 2433450.9 0 2116930.6 367721.3 0 0 0 0 0 0 318.0195_46.7 C10895 Azafenidin M-H2O-H Unique NA 318.0195 46.7 4 318.1404_80.9 0 1228938.8 825232.6 1355739.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767305.5 1989278.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1739967.4 1930717.3 1123487.4 791968.5 1681900.4 1315259.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1998121.8 1719166.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1690446.3 1368251.1 838838.9 976062.1 1489033.2 2376236.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1498099.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1537343.1 1527629.9 1041158.9 992852.9 2259074.4 1914072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1301844.3 2232718.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079204.6 1633754.2 940472.7 935407.3 2484066.7 1845544.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1619812.5 1468137.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1123674.9 1569795.6 991815.7 0 318.1404_80.9 C09981 Zearalenone M_[-0] Unique InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N 318.1404 80.9 2 318.158_173.5 143900 314133.7 111977.3 94311 259104.1 335905.1 0 126902.2 0 0 0 155575.8 0 271876.9 0 0 148944.5 0 0 0 0 0 96419.4 145846.4 0 267089.2 303182.9 44971.2 0 0 0 0 0 114208 210567.2 186989.4 0 0 115593.5 0 25174.5 87179.1 0 0 0 250109.6 0 0 188061.6 228139.7 110300.8 97590.6 226047.4 228173.6 0 129572.7 132366.8 0 0 0 105856 335417.9 0 823220.6 166013.8 0 120994.6 73682.1 85097.1 0 46033.8 354995.9 0 0 207419.3 197884.4 130750.3 63595.5 99872.5 234919.4 168718.5 114133.6 0 390701.9 0 48228 0 0 0 0 98373.4 95279.2 74133 0 0 0 0 198474.3 200375.2 128578.6 35433 74445.9 79863.8 0 0 0 0 0 0 0 0 0 0 0 103476 0 0 0 167724.1 0 0 0 0 51958.4 0 0 270696.3 0 36682.4 0 0 51168.2 0 0 104873.8 498274.3 0 74607.6 0 0 0 0 113417.5 133233.2 292236.8 161690.8 221272 224251 511914.5 74124.9 227696.4 249589.2 112414.6 81725.3 0 462563.3 0 0 0 88145.3 0 0 0 80147 0 0 0 0 0 0 92291.2 0 0 165043.6 158066.1 0 0 0 0 0 0 0 0 0 0 82969.3 0 0 0 0 134572 155598.4 130194.8 0 222645.7 155773.9 472705.6 493450.6 97449.3 136840.7 0 92990.3 0 0 228997.8 0 0 123161.2 0 0 213730.5 0 0 0 0 0 0 0 154800.3 0 0 0 105627.5 96246.4 0 0 0 0 117247.6 0 0 0 0 0 0 0 0 0 0 128193.2 0 0 0 104823.4 114291.7 133716 725161.6 318.158_173.5 C02993;C11258 Kyotorphin;L-Tyrosyl-L-arginine;Bitertanol M-H2O-H;M-H2O-H Multiple InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N;NA 318.158 173.5 4;4 318.2099_240.7 1377769.9 644849 1355692.4 896142.5 3333211.9 2483958.6 0 0 0 4597100.3 1922485.3 1446907.7 1178007.4 0 0 0 0 0 1256413.2 3809177.6 4183194.6 0 0 4763770.7 0 762606 0 2578177.9 2359417.2 1544524.8 0 0 2534227.3 4853864 0 963509.4 1851261 0 0 3595536.1 0 3110498.9 8449621 0 2559937 0 0 0 409757 411390.1 0 614396.6 834531.1 1234668.9 2053354.6 1942914.7 2506169.6 4122513.6 5029238.7 0 2103444.5 2498205.9 0 0 0 1829143.7 0 0 3729922.6 1738658.7 1488551.3 2629251.5 1766656.3 0 2400129.2 1713360.1 0 1736362.4 3546177.8 3761009 1437549.2 1647807.4 1676632.5 964327.7 0 0 1586479.1 0 0 9229616.3 1382793.2 610648.9 0 0 0 0 5866038.5 1994001.6 1733797.8 1338892.3 0 1004785.8 512399.3 0 4075343.3 0 3417824.9 0 7962423.5 3436203.8 0 0 0 0 4937344.3 0 2893241.7 718344.1 1006754.4 0 0 1527731.7 0 672967.9 2586058.8 4590241.7 3346257.9 0 1589313.3 0 0 3019510.7 2162231.1 0 0 539494.7 1183258.1 0 0 3837971.8 0 0 0 0 868367.8 1713763.8 1522223.1 2595874.3 0 0 898271.9 0 0 1851344.4 884438.1 0 0 0 0 0 0 0 1072877.4 3402593.7 433093.5 0 0 5817111.5 0 0 0 0 0 350431.9 1945242.5 0 1881763.4 0 2921238.6 0 0 0 0 0 5592642.6 0 0 0 0 0 0 0 4984596.1 1442648.9 3872032.2 0 2307582.7 1848277.9 0 0 1131122.1 1252543 0 0 1138074.4 0 0 0 0 1493537.8 0 1861315.5 0 0 0 0 6978918 0 0 0 0 0 1115485.8 1999618.5 0 0 1559865.9 0 0 0 4493338.7 0 0 0 0 0 0 3492225.8 1275586.4 0 0 0 0 0 0 0 0 318.2099_240.7 C20215 Homocapsaicin;Homocapsaicin I M-H Unique NA 318.2099 240.7 3 318.2156_179.5 0 6912227.8 6427478.7 6567983.7 0 0 0 0 0 0 14148077.4 0 0 0 0 0 0 0 3505147.8 0 0 0 0 6242738 0 8680515.6 7405118 0 0 16041997.9 0 0 9935650.6 0 0 10307654.1 5312626.8 0 0 0 0 0 0 0 0 0 0 0 8938836.5 8476703.2 9557599.4 9547522.2 10681659.6 9460762.2 0 0 0 0 0 0 0 5174197.1 0 0 0 0 0 0 0 0 5132009.7 474582.1 0 0 10873056.9 12234891.2 0 0 0 0 1110804.5 0 0 890349.2 0 0 0 0 0 0 0 1120246 0 0 0 0 0 11538653.6 11121569.2 10452171.7 10603294.9 11726311.1 11767898 0 0 0 1216137.3 0 1148589.5 0 0 0 0 0 6559359.2 0 6533073.2 8585624.2 0 0 0 7413256.1 0 11946463.2 0 0 0 0 3149534.4 0 0 2872324.6 1267267.7 0 0 2922403.6 0 0 0 0 0 0 0 0 0 1158758.8 13109778.3 13047013.8 10128861.7 9606870.5 10722059 9890173 0 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1805118.1 837045.5 426567.9 862605.6 0 1020219.9 1477748.9 2128092 585329.1 407500.1 577038.4 929450.6 1679525.1 784012.5 2534636.1 1677870.4 0 3553.3 717015.1 1039522.6 490495.4 0 0 0 0 1147957.3 864845.1 317369.8 0 1076367.1 0 2111947.4 773644 0 675921.6 1336505.2 1791321.8 1803545.7 942025.5 0 553036.5 0 355681.2 534096.6 479971.6 545004 757765.8 1119530.4 0 1762430.9 1248710.7 1825426.6 0 1417341.6 2425745.8 1330451.1 194162.6 0 1447429.4 810702.7 1392551.2 1471742.4 1321480.6 1657878.1 421734.3 339793.5 281733.9 776716.5 1147033.3 520223.6 593090.3 0 548025.8 1584901.7 1497570.2 1274618.7 0 0 0 1657797.4 1594607.8 595669.5 1228743.7 342030.4 1082148.1 1153793.9 0 1004677.5 394571.7 774894.8 0 0 357003.9 154937.5 1337144.6 2707036.5 1761752.9 1195428.9 0 772586.3 1798458.5 1322873 0 0 0 1021879 1899709.1 533327.3 635705 0 1136838.9 0 579817.4 1854390.2 868774.7 551011.6 182355.4 681579.6 715157.7 295235.5 499057.8 0 845214.1 0 0 482208.6 0 0 808505.9 0 0 1433341.8 518560 1264233 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1074477.4 1364957.2 962010.6 531817.9 1172819.4 580738.3 234433.9 308119.8 363196.6 1384263.7 216718.8 0 0 1694007.7 0 64905.9 144528.1 559960.6 387633.7 206237.6 117002.5 1465028.4 134461.1 1996573.6 378676.4 112172.6 334059.1 331843 462129.9 325951.1 915606.3 140433.6 252813.7 988827.6 775798.3 152471.4 1486415.1 20710.8 1173240.2 730540.7 408574.8 134535.8 93358.5 488230.3 524735.4 1487040.9 337133.7 400134.8 1126478.4 522216.2 308531.4 201958.9 405595.2 325483.4 397726.3 773031.9 467803.4 1204829 289369.2 1002583.7 0 0 0 76599.9 193162.4 153338.8 233388.5 373672.4 415828.7 838235.2 480310.2 89712.8 251445.2 550334.3 814635.8 507676.3 135835 377284.8 1130933.6 379628.7 325298.1 1542741.8 779591.8 554148.9 123993.5 431649.5 1008998.1 128946.5 0 397911.2 637434 1862515.5 95318.4 485700.8 416612.1 237224.3 1311622.3 254025.5 280934.7 1481323.6 427490.1 579163.8 165443.1 435164.1 2153386.1 803639.3 141293.9 346907.1 313753.1 434274.8 0 0 0 78281.5 0 456656.1 448184.1 311821.5 1273193.3 1658957.6 1403280.5 1779167.5 1675205.5 201424.9 453663.1 1334621.8 580035.5 158038.5 180685 536679.3 300157.1 731702.7 90569.2 135099.3 1355023.8 338904.6 0 0 666452 755436.1 400837.5 223503 373724.5 175787.7 253969.8 0 202409.1 397125.7 204151.3 121556.1 360288.6 0 242966.8 920449.1 183885.9 868078 882203.3 105940.3 0 0 163264.9 318.8977_31 C02677 Dimethyl telluride 2M-H Unique NA 318.8977 31 4 318.9044_196.4 0 253646.9 330829.4 337533.4 323563.7 391811.8 277579.3 476745.7 308643.3 396909.9 271629.7 281459.9 290506.7 287213.3 285910.9 302922.2 339508.2 320066 0 273611.2 208891.1 285635.8 389699.1 280039.2 324584 284400.6 290019.1 435522.7 252852.6 420326.6 253680.7 275628.4 316093.1 337078.3 291510.1 288987.6 377815.3 294955.9 329794.5 322212.5 488382.8 238152.1 343007.8 319328.2 300170.3 381016.5 340048.2 340434 291095.2 0 265648.8 329226.7 325209.5 0 505218.7 307451.5 394332.8 325864 310669.6 374798.9 252291.5 285648.7 344452.1 324658.3 385211.3 449587.2 281804.5 377296.1 337730.1 290346.2 317344.6 341664.6 342576.2 246053.3 280264.9 324543.8 232709.4 335663.7 351422.2 265450.2 264828.5 246182.4 346187 327876.9 290559 321714.5 245182.6 281353.4 297390.9 441383.9 245823.1 272331.3 323074.7 321587.9 311423.2 344217.3 352236.4 268900.1 220716.3 404963.6 148226.4 310020.4 469906.5 363129.4 434888.5 300786.9 323974.6 242931.4 290935.4 247527 265933.6 369683.9 336496.9 304505.1 352155.6 318466.7 347040.4 315513 354746.6 359956.6 298804.5 305417 282059.2 263540.3 341397.4 289354 324509.5 294397.7 300469.9 283662 318228.1 328055.7 323018.9 343255.2 334853.9 312991 282309.2 344878.2 308262.2 234216.7 359879 359672.5 256875.4 366013.8 475000.6 282416 269310.9 310206.9 0 302933.4 196224.7 287608.5 327094.1 320218.1 283104.3 317731.4 337570.1 350848.5 320112.9 443645.3 366070.5 312068.6 322998.5 304628.1 249576.4 312036.8 309099.4 340263.6 275477.4 334056 327284.6 297918.8 449519.9 293303.3 477022.2 283588.9 303942.4 433227.1 0 352116.4 379795.9 286183.5 301139.4 296021.4 344964.6 350245.1 268911.4 330020.4 355578.5 244496.2 249426.7 315945 351504.4 311072.2 293610 291650.8 143687 366501.6 292668.2 330074.3 317758 363939.7 249027.1 347606.5 339522.1 328238.8 315450.4 299937.9 357405.8 297130.2 436577 305661.6 0 308975.5 237750.3 0 295429.2 316591.6 308583.9 311740.4 324334.4 331929.7 0 246817.4 293835.8 261442.3 264404.1 288442.6 272673.2 300610.5 292078 0 0 362943.9 384383.7 311867.7 272720.7 0 294753.1 284431.1 314009 550187.9 415599.2 383078.3 300389.6 202227.8 279730.4 318.9044_196.4 - - - - - 318.9044 196.4 4 318.9259_142.8 1626545.3 403880.9 573924.3 263463.5 1113976.9 1173357 1060157.9 962566.9 1063607.3 1084250.1 956483.6 1162965.9 1214846.4 1177974.6 1064225 1208316 593604.5 893402.2 380953.5 1118521.3 593772.3 869022.5 1119799.4 1051833.6 1126100.2 327532.7 386239.1 884248.1 985418.2 869424.7 583957.5 891617.2 1101917.9 458546.3 588203.9 1108123.5 713668.6 558060.6 578754.6 820143.7 743884.2 803911.6 723616.8 541627.9 532997.9 680113.8 788750.6 844237.8 260872.6 322495.6 0 0 100265.8 0 966828.1 997210.9 897052.2 870198.9 1042401.3 635551.2 877377.9 934285.8 1025832.4 1020876.8 1008681.5 588882.4 494191 709499.2 1086167 1053198.2 847763.3 966467.4 903976.1 916637.1 58621.2 0 747215.2 850799.2 907678.8 731399.7 708011.1 892124.4 418686.1 1063473.4 1035485.7 1010268.7 772091.4 1093847.4 954407.3 1032141.9 912012.1 1094710 577306.2 1084763.6 955129.1 1044901.5 1019765.6 185657.7 402618.4 415713.5 0 517458.2 202342.6 854716 634831.1 906868.5 703979.5 574188.4 961640.5 364312.5 621047.5 878670.7 847192.1 887230.6 405397.8 1058632.8 734801 1083736.1 973476.5 1004420.8 736054.7 870542.4 593773.7 254292.9 973146.2 1016845.2 485260.2 1032811.8 1077034.7 807756.8 854186.2 955966.5 748519.8 913580.4 1010482.4 731419 877839.4 1961142.8 850277.1 713022 1024154.7 1041852 893056.8 909811.4 921391.1 517404.5 216038.9 287594.6 0 268105.9 308930.8 640169.6 569659.6 875706.8 880491.8 1065274.1 889464.4 1134646.3 1077764.7 1036730.6 1005405.2 713255.5 1101470.7 1051445.6 970403.9 1348193 1094447.1 1121658 643496.3 1113444.1 1138462.2 1107297.5 1046163.2 256179.6 427372.1 1030312 87877.3 906554.7 762161.2 585547.1 971078.9 968568.4 923973.2 818271.4 867305.9 678585.2 860695.6 1018698.1 935376.7 1039312.8 1029535.2 800709.3 646272.8 538215.8 977280.7 843698.4 152805.7 36284 475372.2 585570.5 586914.7 473212.9 648384.2 792572.3 1061989.4 763801.9 921245.1 840381.4 563776.5 590636.6 745804.6 544269.6 772041.6 705828.9 640673.5 766879.4 822527 812868.9 904481.4 887036.7 820454.3 831277.1 328073 0 862452.2 770250.3 798985.7 936446.8 1032409.7 202391.6 927829.9 626734 797058.7 1077367.1 2368280.1 811824.2 1102719 894710.6 791058.4 1041279.3 1034178.4 1023734.4 1105905 442166.8 518042.7 593970.9 1028955.1 318.9259_142.8 C07695;C14445 Sodium nitroprusside dihydrate;Tris(2-chloroethyl)phosphate M+Na-2H;M+Cl Multiple NA;NA 318.9259 142.8 4;4 318.9376_21.5 3385867.1 1080052.9 1878158.2 1364295.2 4176293.5 4890791.7 6475388 4029343.8 4082932.2 5599547.1 3528257.8 5061956.5 3114763.9 2549919.2 5302594.1 4354499.6 3848023 3848625.7 3038099.9 6423859 6366266.1 8992874.9 4297776.6 2628890.1 6494981.6 3134553.4 3887828.4 3268532.3 8892740.7 2228712.3 4810952.7 5078929.1 3151715.7 4318413.9 3098036.8 3848634.6 3566433.1 4690926 4478205.8 3961838.9 2354331.4 5386665.9 3761619.5 4954354.9 4339448.3 4428175.7 4328990.7 5240941 2184071.3 1240853.1 1757260.7 1260265.6 1740281.7 1981429.7 3791391.5 5215117.8 4620410.5 5098524.3 4715102.6 5175384.9 5406186.7 3601763.6 5822352.1 2819542.6 6562469.1 4382875.8 6636789.4 3915208.5 6874903.2 6978107.9 1588036.3 3837772.7 3547087.7 8139482.4 1708112.4 1457163.5 4099546.5 7315260.7 4939327 4931300.1 3181705.9 6650653.4 5651719.6 3053924 3168114.1 5284357.2 3544625.3 4557184.6 4929556.2 2941717.6 4168617.3 2682623 2652987.9 6790992.8 3137839.8 5040242.1 4918172.1 1822169.9 2939485.1 2048554.6 611690 1012554 1103185.8 4580092 5792963.1 4022321.3 4389007.5 4558796.4 4309496.5 6437173 7145512.2 4276571.1 7155925.4 6783483.2 3716008.1 4533984.2 3622886 2632962.3 3286949.4 4507787 4915852 4261906 4402272.3 1264309.8 4146037.8 3692262.5 6702049.8 4355724.9 1718427.5 4132301.3 4326562.8 3276899.6 5793058.7 4492007.7 3294894.1 4489911.4 2286433.5 3678128.8 5258876.8 3496743 5683047.3 4963794.1 5311240.2 3707151 4657859.5 7005547.2 2164280.7 3129151.6 847080 2885752.5 1033730.3 2680584.6 4668906.8 2774753.3 5372343.7 6636958.9 3857741.2 2885851.7 1916984.5 5463976.5 4007764.2 4312470.1 1821561 2515768 1644770 7416386.3 3385319.3 4670881.7 2835452.9 5478934.6 4696112.7 4994218.7 4476745.5 1914281.6 1100169.1 3343453.8 3224648.4 6287666.1 4844378.8 6755087.6 2857672.3 6378727.7 5058976.6 5565540.2 5328921.9 3129251.5 6251354 2992734.9 5612222.5 4401316 5071093.5 2825685.8 4251938.6 5333293.6 4219436.9 7052290 3194792.3 4140208.2 1727773.8 1818318 1628082.4 2017203.4 5603807.9 4103921.9 5873252.2 5362010.8 6140750.8 5217278.6 5408307 1974521.3 6300215.6 6508490 5625855 7570636.5 4331723.1 5246163.1 7126320.7 3443472.5 3515476.7 5234508.3 5220430.6 5905078 1799734.8 2159844 3430216.5 7168629.7 3775848.9 3646692 2354263.8 4444633.4 4939738.2 3533649.3 4193522.3 2784508.8 0 4742430.4 5683638.8 4150625 2509350 4271230.1 3447045.2 4197559.7 2404789.3 1127115.9 1952162.7 1099340.9 3396873.7 318.9376_21.5 C19533 2255-Tetrachlorobenzidine M-H Unique NA 318.9376 21.5 3 318.9521_25.5 3643340.6 2278265.3 2002932.7 1247012.2 2120128 1600581.9 3516140.1 2238450.1 3581433.6 3378198.6 2272770 2242619.1 2452257.6 2584689.9 2035874.9 4212457.2 3164843 2591912.9 1502469.2 2313153.7 4520057.9 1614634 4707438.8 6066428.5 3950323.7 1777340.2 1511708.3 3893389.7 2384332.3 2350915.4 2332926.3 4000189.1 4095342.4 1999005.7 2284686.9 7025593.9 4055886.5 6170218.7 3336899.8 4756521.8 3558306.5 2497068.4 5777684.6 5292447.8 2878433.8 1728144 3442445.7 5123071.1 4860093.3 2463122.1 2956403.1 3105524.2 1712050.4 1207021.4 3962559.5 3828192.5 1576006.9 3102266.7 2774142.5 3552583 4461769.2 2658170.4 3243774.2 3559602 5239306.8 3964636.4 3279003.1 4087147.8 1544712.5 1887224.5 2683743.6 2599429.5 2079461.3 3626930.7 978179.6 1271259.7 5461232.6 2068299.8 3197415.8 3135217.4 4281489.6 2456142.1 3808137.5 3137570.6 3803221.5 2201386.9 2580650.8 4236289.7 4749169 5246254.8 2292935.4 2869842.6 3900631.9 6656423 7991920.6 4293846.4 4128825.7 2166949.7 1360307.5 1527844.1 3083685.8 1236861.6 1889691 3237010.2 3999946.8 3441236.8 4013650.1 1918604.3 3956278.6 4624755.1 2970328.6 3982574.4 4262626.2 4412961.1 3880117.6 5549615.5 1838702.9 4424325.6 4481702.5 2056066.9 4195336.2 5304465.9 2818647.5 2209871.6 2991600.4 2139870.6 1467211.3 2788722.2 2318798.5 2800906.2 2480745.8 2930067.3 3455443.2 2145742.9 2002107.3 5690367.5 3850497.1 489182.9 6243311.4 2394012.3 3408520.2 6291638.5 4493270.6 1597676.6 2375017.1 4110048.5 1749557.3 1880445.7 5041635.7 2152797.5 886642.4 2785043.4 3919744.1 4393184.1 2999003.2 3512965.3 3604197.8 2633461.9 5374230.8 4563793.8 2250062.3 1613327.8 2771952.9 2169091.9 6271991.5 1672340.5 3075536.6 3444861.9 2369306.1 2703326 4777486.5 4468980.3 5498797.4 2168483.5 2555418.4 2381328.9 4111221.1 3475484.6 4387516 2743019.1 4021132.4 3772802.2 3297778.3 6241223.6 1302042.3 3282978.2 2807357.9 3097047.5 4089524.7 4401198.5 1930711.1 5516453.5 1684406 1550791.4 3294889.6 5281452.7 1183319.3 798166.9 2427067.7 2499923.2 1629779.4 2846542.8 4425172.8 5331159.6 4149654.7 2824558.5 3597775.7 2660245.2 6942816.7 3342032.9 4163879.2 2577228.1 2615143.5 5554691.8 3368955.2 3938350.3 6166651.3 5541950.6 2640283.4 4671667.3 1837064.2 3423924.3 2551002.2 960396.8 2128573 3515129.9 2138233.9 3410732.4 6171911.7 1401835.6 2132993.7 2172115.7 2324538.8 3299619.5 342018.6 2345655 2908020.4 1682150.7 2019459.2 2862829.2 3135038.1 3467196.8 5636322 2681685.7 2991819.3 2981528.3 3581663.4 318.9521_25.5 - - - - - 318.9521 25.5 4 318.9788_50.7 3838928 4741783.4 1842630.8 1738558.2 3670755.1 1880171.2 1933459.3 2640434.1 1793770.6 3323365.1 3273780.5 2936592.2 1831655.3 2128796 2965268.2 2664400.6 2384340 2319363.3 1937030.8 2307125.7 1811375.4 2142215.4 2445008.3 3873592.9 1986799.8 2972901.9 2922068.1 2369150.7 2063701.7 2952585.1 1685353.2 1846858 1389456.7 1121782.7 2656453.9 2570008 1322192.5 1310845.3 1438456.4 1279948.7 1513065.8 2017795.6 1595387.7 2823869.9 1217069.6 1599742.9 1554147.3 3059666.2 1531767.7 1316032.1 1364812.1 4124923.6 1525229.4 1556375.9 1968264.8 1414261.3 1384905.2 1379250.4 1196203.7 1093308.4 3520712.6 1538440.3 1446725.7 1838760.7 2522553.1 4036894.3 3119915.7 1573206.7 2188687.1 1593997.7 1857905.3 2205220.1 1247263.2 1427812.6 1169385.1 1326425.3 3295618.5 3382318.8 3184789.6 2435030.3 3233245.3 1984840.4 2958465.5 3020879.3 2268126.9 2146685.7 2213879.4 2459620.7 2671849.5 2948703.3 3654511.5 4092777.2 2282004.8 2293799.2 2642486.6 2319081.1 2734249.8 1486498 1398744.1 2011349.7 4173663 1594818.9 1562353 3381807.6 4303793.8 2685716.1 2137360.9 1731044.5 1796560.2 3241685 3252198.3 2336961.6 2326936.4 1694307.2 2367986.7 3115873.9 2505715.9 2407986 2150020.7 1403608.1 2040966.3 3059971.1 1399194.2 1373139.8 1537536.2 1873977.6 2487077 1649960 2462906.1 1567969.6 1670523.6 1589726.8 1765907.1 2363695.7 2644215.8 2565431.9 1813158.1 0 2295113.4 2332346.5 3326344.4 2445446.4 1803194.1 1907696.7 2898094.8 2095782.3 930015.1 976338.2 5455368.2 2773478.7 2106114.2 1823553.6 3017984.7 2771416.5 3436752.3 2042239.3 2767237.7 3334798.3 3158218.9 2657012.4 2105410.6 1885562 1993366.3 1548411.4 1613088.7 6430922.2 3258924.5 1842451.5 2489276.8 2394866.2 1873518.1 1483183.6 2150583 1561086.5 2615681.1 1622137.5 1496012.3 1567061.5 1702318.4 1318854.1 1663353.4 1960527.6 3176003.3 2665967.9 2227084.1 1983234.4 3277889.4 1607946.4 1402883.4 1176615.8 1429230.3 2290898.9 3010446.9 1863214.1 3145882.8 2208635.2 2772079 2214290.6 1381059.6 3856714.3 2297926 2323058.2 1997247.1 2018224.9 1820099.6 1785864.9 1783479.3 1741503.1 2299747.5 3113922.2 2382367.6 1650553.9 2982290.2 5046449.6 2706335.3 3704372.7 2298172.1 1885917.6 2486678.3 3250689.5 1319680.3 1433309.7 854980.6 1429056.5 2189708.4 3676010.6 1996769.4 1875181.9 2709486.3 1260475.9 2380204.4 823066.7 2279501.5 1370534.7 0 2847612.5 1465336.7 2011111.8 3290160 2706078.2 1342284.1 3045055.3 1836888.2 1471296.1 1543725.4 1739331.6 3362936.6 318.9788_50.7 C06328;C07102;C11122 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene;DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole 2M-H;2M-H;M+Cl Multiple NA;NA;NA 318.9788 50.7 4;4;4 318.9998_26.1 4818706.5 2259341.1 3182546 2713681.7 5736260.6 5210103.7 5692522.1 4889288 5756680.2 4146049.7 5494819.4 4142501 5792947.4 6034535 5791815.1 5371954.7 5642324.6 7134843 6834207.2 5643770.3 4347906.7 5782313.7 4656521.7 4929536.3 5222808.9 3473875.6 2628944.8 5124892.1 6820075.5 6164809.9 6189663.9 6595916.8 4425736.9 3633073.8 10769821.3 3551927.8 6734775.2 5040624.8 6949495.5 6600429 4108191.6 5035265.7 5091386.3 5863766.1 7250210.4 5050359.5 5609456.6 5222081.2 3319763.4 2855910 3048186.9 2688777.1 3011998.2 2392064.4 6047251.3 5723489.4 5309809.4 5729254.1 9073710.8 4990327.3 7121888.8 7189501.5 4690422 5404705.4 6193677.6 6086457.3 7267200.9 5481195.1 5821292.2 6181180.8 7686290.3 5780045.1 5076719.9 6385259.3 2740898.3 2833713.3 4427664.7 3911998.2 4636353.5 6390263.6 4491995.3 6157142.5 4705394.8 4138827.6 5528696.1 7132739.4 5744705.5 4517077.8 5337520.6 5158631 6950820.5 4295067.4 5340996.6 5287328.4 4753908.6 4273672.6 4599337.1 2715159.1 2813570.6 2213187.9 2328143.4 2025678.1 2676945.5 5134492.4 3624042.6 3927991.9 8396536.5 5159225.7 4043472 6269194.4 5693626.9 5135593.1 5816338.2 5832809.2 4866224 5309146.2 5912694.4 5087759.9 5688632.8 5148042.6 5735472.8 6459476.4 7556732 2744140.7 4790101 5258512.9 8706917.3 5541944.8 4864109.3 4991937.8 5621016.9 5325651.9 7733281.5 7105461.9 5362019.7 4666309.7 6627329.2 0 4646288.8 4194230.3 5106520.9 5886890.6 6702906.3 5033069.7 6068673.3 5806136.1 3095737.1 3564568.1 2221282.4 1796491.7 2580073.8 2730838 5810754.4 4865260.4 6448169.6 6572466.8 4916668.1 4884109.5 4386962.3 6064283.1 5123143.2 6950242.9 4041774.9 5134284 8557125.7 8364100.7 3677779.6 4742119.7 4128649 5050497.4 4617637.3 5102898.4 4650091.3 3004636.7 2183018.7 6522095.8 5040447 5997597.3 4966070.8 5983207.5 4980589.7 5331258.7 5065218.1 4941803.1 6843561.8 6422525.1 6275841.2 5051240.5 4858232.7 7714905.2 5699354.7 4646070.7 5723403 8520628.5 5370587.1 4987518.7 4356457.5 4333569 2693510.2 2800709.5 3558945.6 2919738.2 6545024.1 4759339.5 5521546 6924263 4076518.9 6037867.5 4444325.8 3709286.5 3425441 3960548.5 4863142.4 7547659.3 5504330.1 6459675.4 4647745.5 5643236.8 3221309.1 6231045.2 5823491.4 5368170 3019649.7 2847245.2 5007110 6909747.7 6650639.2 5674141.9 4967072.9 6685213.2 4525560.9 6627192.1 4189776.5 5319341.8 0 5657096.2 4679736.7 7188213.5 4406065.8 6533342.7 6216507.8 9338721.6 5730406.2 3470367.3 3470459.7 2983624.1 5931366.9 318.9998_26.1 C10401 Rhein M+Cl Unique InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N 318.9998 26.1 4 319.0329_47.1 304799.3 0 0 0 0 542611.5 0 0 0 2284401.7 488584.2 0 551897.3 577332 230101.3 0 376377.7 0 0 0 0 488928.2 0 0 0 0 0 0 688848 0 359297.4 0 0 0 492330.4 0 0 0 0 229691.6 0 0 224237.4 0 0 0 0 0 0 0 0 0 0 0 538975.5 1103011.7 0 0 397091.6 0 0 0 1234655.2 69044 0 0 489924.3 0 915135.4 371714.2 0 0 0 363229.9 0 0 0 0 0 819223.1 0 943706.3 1386945.6 0 0 327130.8 0 697577 0 0 0 0 0 186935.7 995486.4 0 0 0 0 0 0 0 0 2425120.1 328485.6 0 287324.2 0 0 0 407780 0 542033.2 0 0 0 279429 950537.2 0 0 0 0 0 0 594386.4 283723.2 0 0 0 0 0 0 292911.2 0 0 0 197647.6 195219.5 0 0 0 0 0 0 0 575539 0 0 0 0 0 0 0 671219.2 0 0 0 0 0 0 0 0 0 0 918488.4 0 0 0 0 0 0 557462 0 0 0 338904.2 0 283876.9 533073.4 0 0 0 0 0 0 0 0 452799.8 571181.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286578.4 206289.7 0 0 0 0 0 0 580167.3 0 0 1989002.6 0 0 627080.6 1101757.4 0 0 0 0 0 0 0 0 0 0 0 0 1587786.5 0 45457.5 232376.6 322094.9 0 0 0 0 0 0 0 0 0 145316 319.0329_47.1 C04437 1-(5-Phosphoribosyl)imidazole-4-acetate M-H2O-H Unique InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N 319.0329 47.1 4 319.1183_63.5 30185.7 0 0 0 319643.2 810809.2 546088 357160.3 0 0 1355135.2 267477.3 0 446618.8 0 0 0 436194.2 0 0 0 0 489507 0 0 0 0 0 0 1361066.1 0 440146 0 0 1117300 0 0 0 268184 0 0 338154.8 0 0 0 1105530.7 0 243130.8 0 0 0 0 0 0 531277.3 0 0 0 0 0 0 115841.9 0 518520.4 0 1106691.5 0 1033577.2 0 159474.5 199493.2 0 725998.1 0 0 0 0 0 327418.2 0 0 0 0 415926.2 257567.2 0 0 0 0 175985.1 0 150303.4 0 0 446531.8 446628.9 0 0 0 0 0 0 0 81748 693223.5 701021.8 0 0 1788762.9 105405.7 372772 18051.8 371882.6 0 0 35027.1 169533.4 0 0 99317.3 0 0 0 0 0 0 0 0 0 78441.1 0 0 0 30657.3 0 0 0 0 103297.8 1777575.8 1263497.1 36140 0 0 1542857.2 0 0 0 0 0 0 0 191494.3 192073.1 0 154570.5 0 2468746 2133212.5 0 112634.8 1199242.5 0 251134 293024.1 0 0 296910.4 150939.6 0 285468.8 121015.3 0 0 0 0 0 157707.2 475824.3 0 294845.5 0 402845.9 0 0 0 0 134894.5 334475.9 150355.5 1077897 96096.3 255140.3 0 0 137599.9 0 0 0 0 0 0 239446.9 0 599065.6 262629.1 0 129704.6 269762.2 0 0 0 0 507377.8 353558.7 0 223787 209365.6 0 571398.4 2379802.3 0 0 0 0 0 0 323054.3 184476.2 192108.1 254935.8 71984.7 0 187769.5 0 0 0 0 0 223500.8 168999.9 657050.8 2298628.1 0 0 0 0 319.1183_63.5 C06079;C09298;C09373;C20380 PR-toxin;PR Toxin;Arctolide;Conchosin B;Mycophenolate M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 319.1183 63.5 3;3;3;3 319.1225_187.7 0 5110750 4683274.1 4176657.5 0 0 0 0 0 0 3371700.5 0 0 0 0 0 0 0 2302154.7 0 0 0 0 1550665.9 0 5172494.6 4076654.4 330366.1 0 2571492 0 0 2162448.9 0 0 1798797.5 1802150.8 0 0 0 0 0 0 0 0 0 0 0 4155796.3 3932778.3 6337247.4 4743215.9 4608970.1 4527277.6 0 0 0 0 0 0 0 1062493.4 0 0 0 0 0 0 0 0 1091165.8 0 0 0 4981917.8 4130106.4 0 0 0 0 889225.4 0 0 0 0 0 0 0 0 0 0 1119590 0 0 0 0 0 4453749 4338016.9 3957262.7 5460566.4 4503059.6 4269819.9 0 0 0 0 0 0 0 0 0 0 0 1723903.2 0 2146268.9 2736275.6 0 0 0 2443725.9 0 3884460.3 0 0 0 0 919344.2 0 0 1223808.1 0 0 0 850082.8 0 0 0 0 0 0 0 0 0 0 5400291.9 5185263.1 5211082.2 0 2374656.4 0 0 2760441.5 0 0 0 0 0 0 0 0 0 0 3017391 0 0 0 1939164.2 0 0 0 0 4305717.7 3238843.3 1864436.5 1799169.9 0 0 0 736088.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6347534.5 6276490.6 4541310.6 4870630 3987940.6 3643119.7 0 0 0 0 0 0 0 194250.2 0 0 0 0 0 0 0 0 0 0 0 0 4501506.1 4102884.5 0 0 2075291.2 0 0 0 0 0 0 0 0 0 0 0 910665 0 0 0 0 4489534.9 2841777.4 5134685.6 0 319.1225_187.7 C06979 Enoxacin M-H Unique InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N 319.1225 187.7 2 319.1578_180.3 0 0 0 1537055.3 374349.3 849088.5 768137 269547.8 700579.6 1151379.2 0 226175.9 482205.3 70150.7 233640.9 328793.2 209592 664514.1 0 1044491.2 1149195 468588.4 458146.6 0 0 0 0 0 341676.8 0 829817.4 613919.1 0 787577.1 353463.1 792099.5 324331.2 410214.4 443837.1 730219.6 46457.7 1155295.2 1549494.7 1164070.2 1241541.5 963587.9 525836 918518.9 100450.4 286463.9 0 0 250151.9 224628.3 755005.9 334869.6 842059.1 822149.6 586310 0 850660.9 0 111248.8 603731.7 710484.4 1468540.2 402882.4 460250.7 1064437.4 1023196 562155.4 1492658.3 590386.9 924442 0 0 111540.5 362660.4 498838.2 1063149.2 0 459910.8 48509.9 299567.7 923013.7 253804.3 1122881.3 307131 478850.5 620848 99546.3 0 171803.2 844135.6 1022308.3 397004.4 1606550.9 0 0 0 0 779000.8 151836.6 315578.6 1541154.7 416794 829810.1 497832.3 1341699.2 648817.8 665570.4 282083.9 974573.2 545092.5 791834.5 297171.5 1153713 0 128066.8 721453.7 103926.7 626829.3 550903.8 0 980334.4 0 949725.8 151417.6 0 559782 80693.4 1120476.2 1454900.3 625776.5 332688.9 456403.2 306411.6 0 302233.1 661900.6 983813.6 790275 111012.3 307786.1 1597643.7 569592.8 0 0 690557 0 0 0 274643.9 0 1575831.9 192915.3 884602.2 548694 287952.3 1329875.1 797731.1 406461.9 173254 1101030.2 0 857147.6 1171819.8 384380.9 753755.3 695161.3 0 865529.5 66005.9 97055.9 0 0 0 701813.5 748128.3 919097.2 1237448.9 308184.8 165468.6 954962.2 912286.4 694998.1 344569.8 563072.7 63378.8 615686 134731.7 720173.2 980236.2 1198560.8 503505.5 119875.2 0 0 0 0 0 450837.8 739506.5 830787.7 241750.8 728988 515708.3 475831.8 710238.3 337434.5 742767 711522.1 711881.3 346174.9 654781.1 410434.3 2638271.2 506594.8 582658.8 830454.4 1129997.1 736597.3 0 0 926515.8 815160.8 0 482984.3 293969.1 272484.5 695191.2 447826 422026.6 583237.4 0 619163.1 187081 800288 522437.9 1092266.9 158652.5 869696.2 753526.3 0 0 0 154475 319.1578_180.3 C14750;C14751;C14754 alpha-Zearalenol;trans-Zearalenol;beta-Zearalenol;beta-trans-Zearalenol;Zearalanone;(S)-Zearalanone M-H;M-H;M-H Multiple InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N;InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N;NA 319.1578 180.3 3;3;3 319.1895_208.8 469038 0 0 0 583717.1 801700.6 262664 489625.9 428710.3 1319531.2 0 139030.5 958601.3 0 655072.3 614267.4 761573.3 1405165.7 0 1453970.7 2910447.7 271579.9 173907.8 0 0 0 0 0 341272.3 352804.3 1144248 265730.2 771599 522691.7 119425.9 0 539018.8 267944.3 168482.7 502685.6 135609.4 593844 1362829.1 369487 468925.9 264195.2 503207.7 92487.4 0 366395.5 0 0 0 428715.9 458886.1 0 795648.7 1105956.6 240692.6 638204.1 531486.1 0 0 0 308090.6 1176577.2 199360.6 0 774361.1 1007326.4 659395.2 709100.9 0 1244887.5 0 0 78804.4 518637.9 0 580901.3 0 321241.8 0 0 0 50580.8 0 0 0 0 143514.1 0 210550 95492 0 428646.9 1664445.7 0 0 0 0 0 0 171048.9 2140784.5 534820.9 471334.3 0 1399531 0 3545.9 1187172.3 466612.9 0 896991.1 0 463484.5 0 0 907995.2 183498.6 0 1366567.9 0 866031.4 0 383762.9 0 0 0 0 1226322.6 239602.4 0 0 0 277534.6 651487.1 155439.9 508641.9 297700.1 108460.7 115606.3 273161.1 221612.3 109797.2 0 0 0 0 0 0 82983.7 0 1425333 366724.1 281546.9 690191.1 359579 277729.2 97830.8 440420.5 1162418 1721583.3 0 0 1326090.1 817602.6 0 198628.4 859410.2 221624.4 0 0 0 0 572797.9 363286.8 203397.5 374755.3 268957.2 0 319872.2 476743 1341350.5 321900.3 118851.6 336205.3 13196.8 480812.1 50928.1 158578.6 918072.3 1375032.3 1960515.1 0 0 0 0 0 0 0 422907 675605.2 260687.2 0 482108 195794 224939.8 0 262170.9 428172.2 1031911.2 433097 1093259.5 342034.4 2403335.1 236436.2 373248.5 377101.8 1136103 537906.8 0 0 1773022.5 446104.7 0 451440.7 781350.9 26707.4 1153768.8 555601.6 0 960655.6 239503.2 415498.8 0 341222.2 823678 1191662.6 0 791720.8 135511.5 0 0 0 267851.9 319.1895_208.8 C17158 Plakortic acid M+Na-2H Unique NA 319.1895 208.8 2 319.1914_87.4 0 0 0 0 147083.5 139179.8 40980.3 257394.4 280523.1 0 0 184625.9 46054.3 0 116429.8 0 0 0 65297 187438.3 0 184100.3 248259 96936.7 486687.5 0 0 0 374505.7 327738.3 255655.2 240073.9 0 125718.2 369860.1 0 0 259828 221981.9 148845.2 53687.3 100476.9 48810.5 129362.7 141582.9 208965.9 0 42134.4 0 76683.9 0 0 89574.7 46779.7 112574.5 0 119420.1 142467 77769.2 401257.7 436541.6 263154 0 0 387476.9 0 144578.4 53304.4 0 0 59985.4 245390.4 290873.4 234904.9 171246.4 0 229280.1 394885.3 61811.3 205217.3 0 200937.6 279098.5 0 0 216687 95004.4 58982.1 357723.3 0 139773.9 94826.8 52127.3 79453.9 0 67020.3 344091.3 0 0 0 0 0 0 185002.5 252575.1 297728.2 271976.5 163269.2 296758.7 110396.1 182695.3 187209 252258 0 88456.2 0 0 0 91582.1 315063.8 102887.2 67643.9 95006.2 0 180199.5 173427.4 0 61707.4 58793.7 0 102432.8 40887.7 540034 298183.9 87089.6 0 170041.5 0 349056.5 232351.9 90282 237888.1 120801.2 199052.4 204452.9 371552.3 0 91441.6 0 0 0 0 175755.2 0 316518.2 0 0 48776.5 105814.6 190753.1 66524.7 0 0 0 337953.8 0 210913.6 70195.9 0 344198.9 47627 98998.9 0 0 0 0 0 112562.9 0 49322.6 261975.4 0 227301.4 365773.9 206716.9 57193.9 335241.7 194825.4 35859.3 0 259230.8 60466.3 0 408287.6 0 0 0 0 0 0 0 0 0 0 114328.8 163895.4 0 256004.2 228988.3 0 189800.8 508566.8 436025.8 88649.1 0 183025.9 81041.2 0 105064.6 80434.7 0 0 0 0 145414.3 166833.4 0 0 0 0 0 0 0 0 0 96654.2 333241.7 306046.1 156425.1 109943.3 67375.4 95619.2 0 0 0 96233.5 0 319.1914_87.4 C01618;C09685 Testolate;10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane M-H;M-H Multiple NA;InChIKey=LCYZOSVRKHROOX-UHFFFAOYNA-N 319.1914 87.4 3;3 319.2125_203 875267.7 0 0 0 480372 504898.7 351892.6 478701.1 292157.3 0 0 334256.8 371266.2 769342 431480.6 347048.1 255228.8 588574.8 0 345035.5 389328.2 325292.8 534507.9 1093766.4 0 1950025.8 0 873779.2 388693.3 1203405.8 511635.5 778069.1 0 350057.3 1290182.9 448104.9 545490.3 497803.7 376965.4 267460.6 414810.5 218245.6 265000.4 320250.8 270539 476915.5 386818.1 496150.8 0 896800.2 0 0 0 617145 588573.9 690304.7 358015.2 370446.7 572343.7 428815.4 373907.5 677635.9 965676.9 739505.2 706347.6 429487.9 312172.2 408721.3 366666.9 352311.4 782274.6 426029.4 364422.5 365471.3 462836.6 410963.8 406839.3 405031.9 427491.7 541382.6 0 419605.9 423797.9 411695.7 590095.9 842645.4 0 354703.8 521425.3 377533.7 2558820.3 0 954308 422629.7 0 424525.7 531080.8 0 0 0 0 0 0 378860 811278.3 0 388501.6 0 0 0 347193.8 0 510594.2 965753.9 0 279686.5 438869.1 0 442990.5 0 445663 0 0 2279419.7 0 0 735691.3 395869.5 0 397843.1 515687.2 1013416.8 569404.9 326625.8 506759.3 527445.9 447200.1 0 427391.6 301603.7 343462.4 704656.7 539300.7 364235 472518.9 600383.7 0 0 0 0 0 0 598604.5 0 900074.4 529044.2 354050.4 431173.9 396451.2 778939 376719.9 456718.6 1124040.2 566410.5 0 0 439046.3 398749.6 800181.6 530361 369594.2 855635.3 461056.3 0 0 0 712581.2 585766.9 376327.1 411161.8 408295.7 364222.8 376303.1 422558.9 382197 414117.3 469027.4 255960.6 405276.6 309754.9 388421.8 630331.5 461727.4 410903.1 0 345659.4 0 2268659.5 0 0 0 0 296836.3 441723.2 282140.3 295940.3 257359.5 461260.3 470409.6 0 778002.9 1127085.9 544449.1 436576.9 616199.8 359873.1 0 305324.8 400030.8 1387882 0 282151.6 1102210 0 0 469273.7 0 414439 551065.2 651361.6 373945.7 699841.3 0 546007.6 313314.3 220599.4 352448.2 404606 1460778.5 0 832804.1 325012.5 329481.9 0 0 0 710340 319.2125_203 - - - - - 319.2125 203 4 319.2239_261.4 15642767.1 0 7689260.8 6001286.3 12001582.1 6544773.6 2095072.6 4428016.2 11726898 38635036.6 13766653.9 8646018.9 9895096.5 3143980 8925786.1 10006053.1 10588653.1 16634814.3 17652227.6 29471696.4 40571918.5 11058040.9 1414962.9 7421615.4 19443209.2 7880517.4 6090037.5 11767485.6 16304213.5 16143230.2 16348905.4 7074497.7 19640074.5 36928937 10457472.9 11425359.2 16977369.1 14332285.5 1469699.1 25065112.2 0 16521020 35347368.2 15822652.4 31670164 3506685.9 17471419.6 3170030.2 7226271.6 7101617.2 0 0 8164455.1 11718566.6 7237753.6 9607549.1 39103539.8 26148234.5 12752655.7 18850007.4 12123645.5 17505421.8 7312796 3769376.3 9204622.6 33994670.2 1227164.2 5818763.8 23034654 36294697.5 14966723.4 23521592 4916161.4 25397873.8 11302130.6 6897710.5 1514524.4 6897964.9 25475426.1 28336886 11524862.3 12094286.1 19481062 7024524.1 5168168 521143.9 9847988.4 3582587 11988921.1 17436152.5 1723241.3 6585352.6 4776582.4 12187429.1 16760416.9 16553148.1 28027523 6380402.6 8850882.9 2357361.4 0 4002116.4 0 2523120.6 38944472.2 18467973.9 16780920.6 10221689.1 32830019.8 27357173.1 3906646.9 10767582.2 12839151.3 8690743.9 37512411.7 3031187.5 18397176.9 10560863.2 18923853.5 16498178.1 711681.9 24416701.2 11700880.1 6815231.7 19808493.9 26571447.3 26333579.5 6383985.9 16247531.6 10343183.1 1999678.3 28170946.3 17903388.9 17786904.3 5791253 6519536.5 10553674.4 0 16053044.5 31053526.7 3733656.7 10274512.2 1045234.5 910361.6 9157423.5 14990391.2 7167859.1 8803993 3339721 0 8730505.8 5908854.3 4782010.5 3830512.2 35370938.8 3807193.6 17928383.9 11400154.4 8019526.7 19277683.5 8498623.3 3864819.2 11711310.4 30873635.8 16989201 46161140.4 18779626.8 17648765.9 6902343.8 10097462.2 14936251.8 4761069.8 6801856.1 11122282.3 9671734.4 5565171.5 28802370.7 7189444.6 32235076.2 8021840.2 10225961.1 5214005.1 7120221.1 26139289.9 22417092.7 7715083.1 10322515.7 8171454.9 6329932.7 14144901.9 1553919 6371480.7 17988530.1 27873987 21076254.7 5616866.4 16838170 14187710.9 2580013.5 0 8953603.5 8500696.1 26879890.6 22247272.4 4919394.6 13921305.6 19877364.9 8490723.9 3392746 9650048.2 11627820.6 18503073.1 18634979.9 3619017.7 17344617.4 10671349.7 44263512.4 21033247.2 9179669.6 7218154.3 34557828.8 16883137.7 9033291.3 6019931 22014552.2 14539454.6 8745001.3 5692427.7 21395309.8 8030751.3 34734932 17483211.1 6141495.2 11293348.6 0 14570393.2 0 26700665 13282360 12651715.6 0 12888836.3 5175174.3 7524406.1 9292481.7 1125670.5 4337385.4 319.2239_261.4 - - - - - 319.2239 261.4 4 319.2278_187.6 0 554536291.3 517029921.9 509576855.8 0 0 0 0 0 2366428.6 308636404.1 0 0 0 0 0 0 0 283055705.4 0 0 0 0 231973456 0 598724997 565721555.8 99097119.5 0 332588702.5 0 0 256200859.1 0 0 271527760.3 197675046.6 0 0 0 0 0 0 0 0 0 0 0 507238684.9 513902951.4 684329169.7 615148452.4 579488735 584913531.6 9169240.7 7537610.8 9122071.4 9149006.3 8591169 9258316.4 9279489.8 205730560.6 7834913.1 8820398.8 8976485.4 10255248.4 8031145.2 8568155.5 8963028.7 8835889.2 206796924.7 9522024.7 8126408.8 8747493.9 577606936 587556706.8 7539580.7 8014981.3 8913868.1 8731270.3 162570116.9 8054917.1 9817621.9 11026468.4 7866659.8 7760789.8 8329777.2 9883969.5 9283144 7879789.6 12956405.7 171249508.6 10027207.5 8189525.6 8192675.6 8489320 17180878.2 545907645.2 538667096.1 656421724.2 668458500.4 565920574.3 566682146.7 3776695 7620150.2 4550296 5202212.5 16331207.8 5243639.2 7531019.4 4526616.1 5504686.1 5479719.6 4025932.3 194045365 4218230.8 250758903.2 327328679.9 7221368.8 3676472.1 2820690.4 279087611 5866472.6 576778867.5 4470556.5 8404452.2 4062842.2 4615106.7 108605739.6 5589571.4 4554586.2 120103665.1 7005219.8 6577847.8 3658371.2 140115245.3 4633083.2 2579483 4094100.1 5634673 5883568.4 5597663.1 4115059 3552672.2 7748663.4 6615089.7 643593431.7 637924935.3 592494640.1 648419579.6 537356120.1 524126500.2 1146800.1 270936837.6 3014904.1 2305652.3 2398076.3 2590779.6 2277565.6 4030412.6 2593856 3127474 98147828.2 2671072.9 310430123 7112667.1 3002987 5153466.4 185482674 1887543.8 2061073.6 4529318.8 1879703.3 541077252.7 524398760.4 177637161.2 112119547.6 2531740.5 4884865.9 2320674.9 22340813.1 1762094 2813548.1 2944958.5 9602172.6 2886786 2927816.5 2279612.7 2888638.9 3775733.5 1518552.9 2326667.3 3229603.7 23973520.6 3949687.3 1646642.2 691628879.9 461098897 674744999.5 624503313.1 547981286.8 530692701.4 10216948.2 11093020.7 9957807.7 9744411.1 10237043.6 10294545.7 11919078.1 111305772.1 10053687.3 10789273.5 13812164.6 9653353.5 9086769.6 9312809.3 13207636.3 9666279.4 9694453 10765274.5 12423801.1 10566484.7 531260330.5 526966215.6 10039378.8 11161600 360596345.9 9644645.3 9633399.6 14221660.1 9799576.1 14836576.2 9742473.2 9914372.1 10859138.4 9804627.4 9400835 10865487.1 221061383.8 11276274.9 10973851.9 11482507.1 10593620 573595710.7 533302361 685930439.2 11276431.4 319.2278_187.6 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 319.2278 187.6 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 319.2408_19.4 715299.9 0 0 15959.8 31796.5 25352.2 27955.9 43315 83459.8 1515419.4 32400.4 40427.7 514404.7 378710 69098.4 406377.7 345057.8 539606.9 42635.9 39419 136756.7 41178.3 108507.3 696221.2 368144 441197.8 0 654552.9 53650.1 111805.9 188178.4 55126.2 95218.4 78311.3 52086.1 33288.7 47826 32572.4 28987 45210.8 178811.2 135782.2 416712 440957 108573.1 77198 480341.3 21290.9 0 709251.2 1220003.6 0 0 0 411405.9 610563.8 53661.1 40300.4 23670 599376.7 29311.9 7166.5 384283.4 2205.7 18954.8 24331.3 318090 989392.4 394875.6 438796.3 65597.9 438383.1 15492.7 15168.2 0 0 28480.9 46774.9 32115.7 332697.5 924567 34462.3 40373.7 41756.9 21920.2 32697.5 54484.8 20989.8 10517.9 661913.3 337879.4 8006.3 2893.8 1048505.7 588925 435664.1 20650.7 1141220.7 0 0 0 0 0 80220.3 74325.3 78327.8 416221.6 68820.8 588723.9 141796.1 44473.4 56884.5 47243.7 106912 111117.3 38287.3 74917.7 46114.9 241135.1 415938.1 36208.2 719269.7 79370 0 631204.2 1024917.4 93277 617832.9 729435.5 476528.3 100446.8 64490.3 52219.7 54422.2 81935 94710.1 42446.1 0 1276167.7 65496.5 67283.1 44801 42504.8 69991 451952.2 571473 0 0 0 0 16036.8 0 58674.3 0 199891.3 349171.1 61206.5 35120.5 1333036.3 79279.4 16528.8 45327.9 0 60807.9 64497.4 0 53424.2 32273.1 0 634140.5 46702.6 42794.1 489365 0 0 0 0 197976 64747.5 496996.1 43474.3 534383.4 65377 517553.2 60509 912066.2 610543.4 40316.2 900091.4 343893 22473.9 60553.5 55469.2 61251.4 54960.7 713243.6 0 0 0 0 0 0 83382.6 690944 99696.3 72548.9 78434.4 72944.5 80894.6 0 70768.3 127615 115147.3 66076 98024.8 338230.8 70181.2 297806.7 82484.8 66681.7 299719.2 131944.6 849632.8 0 370936.2 726204.7 0 310761.2 353115.8 352271.5 907696.6 70260.8 201764.2 129764.9 0 259453.5 306953.3 61996.4 59890.8 98429.7 66573.2 69453.8 1836962.1 0 57508.4 43681.5 293042.5 319.2408_19.4 C14915 3-(24-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol M-H2O-H Multiple NA 319.2408 19.4 4 319.2408_289.7 3332080 0 0 1738461.3 1519932.4 1344835.6 837819.7 1778529.9 1829678.6 6452361.6 4528226.1 1969347.5 1914648.8 952647.7 1811182.9 1736176.4 1554304 1646610.5 2627910.3 2659629.7 3138288.6 1584537.8 592000.7 1570865 2617933.1 1469695 0 2293712 2332995.2 2066521.7 1638652.8 1647774.8 1936920.3 2060826.7 1703556.6 1899657.9 2817694.1 2910034.8 1377534.9 3971610.6 220583.6 2614757.8 4105791 1850956.8 3084193 1324812 1438439.4 1610561.2 1638400.4 1831831.4 858669.3 1375956.5 3106714.8 3096098.8 3226275.7 1686641.3 4506325.6 3152483.5 2183026.9 2586088.5 3177080.4 3769655 1730589.4 2912036.5 2884976.2 3450584.8 464108 1396336.4 2534843.1 2823145.7 3514647.6 2915233.5 788315.5 1527135.6 2270185 0 526157.3 1144275.9 3459450.1 3648139.6 720689.8 2269620.9 2856787.1 1388874.2 710303.6 214142.1 1259853.5 1221029 1588440 1774876.7 992935.3 829997 869632.2 941818.9 1957917.9 2292824.8 2362612.8 1131330.7 0 0 0 0 0 901528.7 2883894.1 1673883.4 3826505.9 2273592.3 3227039.6 2949058.4 1861608.3 4093539.4 3068925 1360634.4 4097627.9 642676.1 2152191.8 2059868.4 2891922.2 2385416.7 1146450.1 2216774.9 1649853.1 1203455.4 1650035.6 3497727.7 2753774.2 1063383.4 1622532.1 1021534.7 864694.8 2872876.9 1911434 3058195 892295.8 765029.1 1445256.4 0 2288943.1 3290496.6 664454.3 1040120.6 226348.2 898510.5 1056748 1871045.1 0 0 0 0 1614378.2 0 2266622 0 2397403.7 1222637.8 1496446.2 1063572.8 2717090.3 2074739.5 1498256.7 1530943.5 0 2105114.4 0 0 0 2167304.8 0 4094667.4 1683522.9 1902137.5 751323.5 0 0 0 0 1103201.4 1998663.6 1790007 1621428.1 900973.5 2321984.9 1223998 2540674.6 3104105.8 4046478.4 2295900.8 902489.4 3211213 721085 946442.8 1699596.6 1795042.4 3725677.3 2786606.8 0 0 0 0 0 1990911.5 2912040.5 2159402.9 1392935.1 2158847.7 1909329.4 1911032.3 1076977.1 0 1426942.1 3123866 2340071.6 1207740.4 1602750.7 1155382.1 4364144.2 2016635.9 1397623.6 1545322.4 3635704.9 2230630.5 1641939.1 0 3741005.5 3172862.9 0 1492230.1 1790012.3 1534058.4 2605036.4 1872661.3 1285852.6 1884994 0 2546076.7 354776.4 4644509.1 1365099.2 2781521.5 1124138.4 1607194.3 1192593.1 0 1120746.5 772161.5 1033756.1 319.2408_289.7 C14915 3-(24-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol M-H2O-H Multiple NA 319.2408 289.7 4 319.3323_187.7 0 4559526.6 4627235.4 4604444.9 0 0 0 0 0 0 2655001.4 0 0 0 0 0 0 0 2309497.1 0 0 0 0 1861407.2 0 4960510.7 4888990.8 567861 0 2786675.7 0 0 1829524.9 0 0 2076801.9 1385633.6 0 0 0 0 0 0 0 0 0 0 0 4379961.3 4359179.7 5797506.9 4587223.2 4379544.6 4327096.2 0 0 0 0 0 0 0 899616.5 0 0 0 0 0 0 0 0 958896.7 0 0 0 3620130.9 4615697.7 0 0 0 0 713843 0 0 0 0 0 0 0 0 0 0 807155.6 0 0 0 0 0 4271680.3 4177216.1 5281467 5124755.8 4489182.4 4569483 0 0 0 0 393809.2 0 0 0 0 0 0 1580013.6 0 2032456.5 2536268.3 0 0 0 2293426.8 0 4513968.3 0 0 0 0 971829.5 0 0 1032444.1 0 0 0 1165751.9 0 0 0 0 0 0 0 0 0 0 5426685.7 5333783.2 5102894.3 5606263.7 4781909.8 4536356 0 2673147.6 0 0 0 0 0 0 0 0 1202983.2 0 2882563.4 0 0 0 1930774.5 0 0 0 0 4228343.6 4293040.6 1649154.7 1375060 0 0 0 720293 0 0 0 672610.5 0 0 0 0 0 0 0 0 729615.6 0 0 5594110.2 5165013.4 5026486.3 4501742.6 3618985.1 3388364.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4022199.6 3842852.1 0 0 1869715.7 0 0 0 0 0 0 0 0 0 0 0 827213.8 0 0 0 0 3992525.4 3906103.4 5102314.4 0 319.3323_187.7 - - - - - 319.3323 187.7 4 320.0339_25.4 1478886.9 4042540.7 2446681.1 5145576 2059620.4 4479935.1 5512778.8 2048619.1 1941964.3 3183644.5 5233449.1 1931928.9 1667998.3 3892574.9 5604363.7 4727404.4 3148448.1 2213628.9 2685122.5 1984719.9 2239693.7 3008753.8 4571975.5 7044353.3 1546340.9 4832192.1 6905856.4 4955744.6 3637480.2 4285487 3416026.2 2161504.3 5031769.5 2298369.3 1949188.5 3334800.1 14106854.3 5452920.1 4503463.6 1865186.9 2918699.1 1481251.9 3327075.5 2373789.5 1895527.1 2588672.5 4285117.9 3030174.6 2576380.9 7199268.5 5797154.3 1118870.3 743668.5 2340215.8 5247075.5 7080723 2083758.6 1515226.9 7852496.5 2899375.9 2538126.7 2243703.7 8002189.4 4435101.9 2484011.5 3202674.8 2738243 5811927.1 6301718.5 6674588.8 3586688.7 1182840.7 934730.6 8261859.6 721549.4 3506620.9 4262650.1 7111712.9 4061628.5 1545973.4 6469795.5 5483407.7 4362862.8 4167324.7 4305828.2 1684119.1 1657139.1 5541138.8 2962788.6 5352773.9 5348959.8 3875499.2 1962609.4 5329139.5 2248397.3 5611662.1 2070875.1 790150.8 1183637.3 2989070 936059.4 5905825.4 2229153.4 5013148.9 7426678.6 7878268.1 4908278.6 2321115.1 4076411.5 2753539.6 2556215.2 2380821.6 4713171.1 3556771.3 3591843 4696424.4 2419948.2 1614129.2 3926133.9 8316118.5 1867616.9 6466809.5 6106714.8 3198161.4 2825733.8 4730616.6 1639702.1 5231777.1 2499302.1 2815039.3 2201038 1115605.4 1796558.6 1919146.7 2018602.8 9127051.7 2187183.5 6819404 3640163.4 3014120.9 3861748.7 5049370.3 3490534.4 3096201.4 1385334.1 3111407.3 6203407.5 3029466.5 2092098.2 3009694.2 4020166.8 2063626.1 2807349 7469327.9 11074768.1 2630599.6 3974238 3670943.5 4736390.9 3379074.4 2595966.2 2410341.5 1627818.3 3512766.1 3748849.9 2886085.9 9158013.5 5030640.9 4639389.1 2586354 4893926.8 8920246.6 1629479.9 4075020.7 3303268 7042020.5 4774782.7 4161055.4 1997081.7 5850755.9 3833214.8 1618922.3 2283737.9 4136090.9 1881632.8 2971869.1 1701237.8 6956154 2343784.7 2718918.7 1677575.2 2351955.3 3405929 2323148.1 2241456.4 2987152.8 4108486.7 803865.2 1347252.4 1509933.9 5916364.3 4432026.5 2209644.9 7340946.5 4997334.9 1954282.3 2038451.2 1604749.8 2450057.1 1652590 8056230.8 6459649 2939043.3 5437014.9 1601840.1 6013451.8 1177286.1 4759345.1 1232975.9 2101253.9 5286742.9 752173.2 4602536.4 6699035.4 5333233.3 1783742.8 3153686.3 1469094.3 2549004.4 2688917.1 2851442.9 5876979.1 5510187.2 7979651.7 3160902.6 3307955.3 7491540.2 4105720.9 1832821.7 809115.1 995195.6 3123031.8 6723428.5 2331516.3 4451933.1 3843688.6 4317447 320.0339_25.4 C11326;C19014;C19768 8-Anilino-1-naphthalene sulfonic acid;1-Anilino-8-naphthalenesulfonate;ANS;Prothoate;5-Deoxy-5-chloroadenosine M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA 320.0339 25.4 4;4;4 320.1259_187.6 0 874848.3 844110.1 852536.3 0 0 0 0 0 0 406489.1 0 0 0 0 0 0 0 403977.8 0 0 0 0 286377.6 0 908508.5 821233.6 106651.8 0 397457.5 0 0 296676.7 0 0 321545.1 240695.4 0 0 0 0 0 0 0 0 0 0 0 771712.7 731138.1 1019624.8 798160.1 0 820579.7 0 0 0 0 0 0 0 199009.7 0 0 0 0 0 0 0 0 195914.5 0 0 0 874410.6 790087.5 0 0 0 0 165110.8 0 0 0 0 0 0 0 0 0 0 185150.4 0 0 0 0 0 648731.9 776296.8 932197.6 913048.5 731279.4 777686.4 0 0 0 0 0 0 0 0 0 0 0 305573.1 0 362735.3 418570.5 0 0 0 374788.9 0 935718.2 0 0 0 0 152885.1 0 0 190487.8 0 0 0 179749.9 0 0 0 0 0 0 0 0 0 0 972430.2 880909.8 857066.9 937582.6 751998.8 720496.4 0 402544.6 0 0 0 0 0 0 0 0 130131.4 0 388442.3 0 0 0 203116.8 0 0 0 0 769063.9 703310.8 197670.6 180475.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908917.7 905685 892875.4 982624 697576.9 655755.1 0 0 0 0 0 0 0 18842 0 0 0 0 0 0 0 0 0 0 0 0 704913.9 687685.6 0 0 347892.7 0 0 0 0 0 0 0 0 0 0 0 144737.9 0 0 0 0 682330.3 611157.6 836004.7 0 320.1259_187.6 C06979 Enoxacin M_[-0] Unique InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N 320.1259 187.6 2 320.2274_261.4 2962963.7 0 3057323.8 571909.3 2062394.4 1201713.8 142373.8 660410.3 2013952.6 7017135.7 3774683.1 1513203.2 1483295.6 2702114 1611892.6 1384526.2 3368934 3197003.3 3140345.3 4806864.2 6667734.5 1380059.9 0 1152809.2 7595802.8 2188253.2 0 2189107.8 3736825.7 3967263.7 7897746.5 1159194.7 13343893.6 8617774.3 1581970.4 7592185.3 3013565.9 2571256.5 1579229.4 5226046.8 0 2630943.2 6229674.9 2905094.9 7113380.7 1910745 3060015.1 2220157.6 0 0 0 0 1401194.8 0 1158015.2 1462320.9 7373527.6 4186201.5 3316822.5 2666797.7 1963764.6 3645053.1 1315465.5 0 2095142.5 5156984.1 0 1109666.2 10681725 8987300.1 3050388.4 3743622.2 543493.1 5242065.6 2704663.8 0 0 1398245 4393900.6 12854570.4 3305959 2960048.8 2782521.4 1053495.4 592392.8 0 1611249.1 6547048.4 2095698.4 4629189.5 0 1722664.3 2554797.6 2174369.2 3437101.2 2608678.6 3900075.3 0 0 0 0 0 0 0 8148807.9 6554877.2 3458108.8 1907378.1 7894687 7106340 0 2382616.2 2790241.4 607197.5 7811037.2 2004608.6 4149872 2457863.6 3267955.2 7724359.6 0 4453883.6 2233378.2 505747.3 6012188.5 6056085.5 4827483.8 2451833.9 2893231.5 1688119.7 1858232.6 5855321.7 3651756.5 2710040.4 513012.2 582338.8 1926905.7 0 8546595.5 6816003.4 513485 1594817.2 0 0 1353334.8 2736196.7 1932064.2 1577660.5 0 0 1548054.7 0 1562266 0 4867358.8 0 13422914.1 6585097.2 1571343.6 2998194.6 3525374.2 624965.7 2471984.2 8462758.5 2602974 6910894.8 5204057.1 2967351.2 0 1594182.4 6649915.4 2287966.8 994318.5 2408352.6 0 0 4600304.6 1607543.8 4388572.8 1304816 9818234.8 1070663.1 1947113.1 5115683 3440869.3 1482526.7 1620285.2 2021107.3 1995234.3 2850036.6 0 1072900.7 2537805.9 3354930.1 3599313.9 1319128.7 3057548.6 0 0 0 0 0 3520815.2 2850696.8 1137949.7 2248616.7 6173104.3 2171490 4135040.4 1810027.9 2377045.9 2681052.5 2473004.8 1103030.1 6291670.1 1928345.1 6218205.1 9155217.5 1179370.1 1405336.1 5547724.7 2461388.1 0 844245.6 4963037.9 1939112.5 1517468.2 1103756.1 2570808 1412853.1 10798325.8 2758178.9 1353096.6 2533261.7 0 2653874.1 0 3952602.9 2061846.2 2308959.7 0 2113927 7322136 0 0 0 11450155.1 320.2274_261.4 - - - - - 320.2274 261.4 4 320.2439_290.8 1289875 0 0 0 858747.9 0 0 886285.5 2002280 1880478.2 1570806.3 884228.7 979647.8 867322.6 881125.1 822198.1 993348.4 1465781.7 1018647.7 1055850.5 1145625.8 0 0 0 1139226.8 0 0 952963.8 960054.9 0 951423.5 804583.3 0 0 908756.5 0 1082926 1119361.2 2813630.9 1234935.4 0 1123160.7 1383206.7 927972.8 1147078.1 1402344.2 920435.7 875688.2 0 0 0 0 0 0 1080009.2 919839.9 1490271 1194592.8 0 1099887.7 1202780.4 1094729.1 773782 1071384.7 1048278.5 1255459.4 0 0 0 0 1277898.2 0 0 0 0 0 0 0 1266433.5 0 0 0 1127114 0 0 0 0 628118 665853.8 0 0 0 1809005.7 0 0 0 1137954.3 0 0 0 0 0 0 0 792913.8 0 1094777 0 0 0 0 0 0 0 0 0 0 0 773309.6 0 0 0 0 0 0 2106382.5 0 0 789132.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2439_290.8 - - - - - 320.2439 290.8 4 320.3362_187.8 0 787019.8 797483.2 792838.6 0 0 0 0 0 0 381178.4 0 0 0 0 0 0 0 357620.7 0 0 0 0 284971.5 0 841365 856627.8 31144.4 0 443163.9 0 0 236478.2 0 0 326395.9 227886.5 0 0 0 0 0 0 0 0 0 0 0 724474.6 736313.5 944290.5 758940.4 742450.9 742624.6 0 0 0 0 0 0 0 150846.8 0 0 0 0 0 0 0 0 145365.6 0 0 0 774077.7 792913.1 0 0 0 0 148583.9 0 0 0 0 0 0 0 0 0 0 140751.2 0 0 0 0 0 705300.7 699673 855726.6 813270.5 776913.3 757307.9 0 0 0 0 0 0 0 0 0 0 0 228262.7 0 295222.6 376876.3 0 0 0 343724.4 0 738795.4 0 0 0 0 135581.6 0 0 311418.3 0 0 0 141429.1 0 0 0 0 0 0 0 0 0 0 943322.6 892664.5 857856.4 945854.1 796173.6 710756.4 0 351126.2 0 0 0 0 0 0 0 0 113685.8 0 380023.5 0 0 0 251839.1 0 0 0 0 601212 653511.5 180762.6 127587.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835411 867761.5 843949.6 700274.8 627512.2 640907.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704903.8 639271.7 0 0 322655.6 0 0 0 0 0 0 0 0 0 0 0 183568.4 0 0 0 0 667315.3 657339.9 875298.5 0 320.3362_187.8 - - - - - 320.3362 187.8 4 320.5736_76.1 0 0 0 0 0 0 0 0 0 0 0 193145.2 0 0 297121.1 0 339139.4 226336.2 0 208708.1 171341.3 143464.2 356075.3 0 520247.3 0 0 0 125411 0 94362.4 0 0 103909 0 0 0 187559.2 0 193543 0 172937.8 202172.5 0 188783 0 0 0 0 0 0 0 0 0 0 0 144927.6 0 255425.1 0 379895.6 0 537215.3 95538.8 331100.6 0 139494.1 0 156014.5 0 0 0 231138.9 0 0 0 0 184643.7 234897.8 0 0 0 0 0 319844.9 169915.1 138048.7 0 0 0 0 113877.2 0 0 0 158585.9 203974.1 0 0 0 0 0 0 259551.4 165463 128102.9 167275 139889.1 473472 251004.7 146757 0 393680.8 0 0 225971 0 0 157818.9 232076 183197.1 0 179892.9 0 145382.8 183987.7 0 0 0 0 137825.3 239331.9 0 461067.2 137071.1 457137.4 176139.9 0 0 0 98332.6 145196.2 232357.5 0 0 328025.3 0 0 0 0 0 0 0 0 0 0 0 0 0 245159.5 248293.7 0 0 0 0 0 0 439165.2 0 0 226309.7 0 205819.5 0 0 0 0 0 289951.7 261632.6 0 0 0 0 0 0 96416.6 0 338740.8 57424.1 0 0 67505 193181 203839.2 0 0 0 0 0 0 0 226173.2 0 118205.6 205377.6 256378.7 0 190577.4 0 0 0 294136 0 607773.5 126479.7 252292.4 184111.9 0 96150.8 195673.4 306575.2 0 0 0 158628 0 313526.3 0 218439.6 135459 0 0 307580.6 0 135178.9 0 0 0 0 0 120903.2 247928.7 0 0 0 0 320.5736_76.1 - - - - - 320.5736 76.1 4 320.7421_28.6 1876150 2280374.6 5123431.1 5447649.5 1423836.7 1820248.4 1241946.7 1388473.3 3081623.8 4629025.5 3947036.1 2975220.5 1502752.9 1746738.3 1537719.8 2648083.3 2111824.9 1932572.6 2010714.2 1653434.4 4170321.3 1192335.4 2250381.8 2616147.6 1422276.9 5338534.7 5575782.8 1421502 1739902.2 1174123.1 1509508.2 3297218.9 1770717.9 1503847.9 3012241.5 2000990.4 2930125.9 1838427.5 2428926.3 7757238.7 2941803.4 3571433.3 1487350 5699766.2 1974316.6 3103615.4 1357276.5 1230824.9 4092464.4 4117265.7 3661107.5 3326407.5 2813229.6 2848608 1457814.5 3058195.8 1523964.2 1077778.5 1874213.7 3582383.7 1265201.8 8312518.5 2854797.6 1924459.3 1109851.1 5779477.7 2359628.6 1257796.7 1274061.6 2167158.2 994370 3917882.4 4080450.6 3399605.2 4090261.9 5203408.7 2960774.2 3431198.4 3733520.2 2300358.4 2580485.7 1248954.2 3882239.2 1792233.6 3167511.4 1397423.4 1586556.5 1689716.4 4828475.3 1775921.4 2564346.2 1537620.8 1657542.2 2143939.5 1590452.9 1494414.8 1434338.8 5601086.8 4214430 3189977.3 1307747.6 4951282.7 5733691.3 1592125.1 2887907.3 3213414.2 1872648.7 1668668.1 2794903.3 7368336.5 2072361.2 1859067.3 1096363.8 1842328.6 1489551.4 1917724.7 2823120.7 2431791.1 3419680.5 1806967.4 1726553.4 1416854.2 4172720.5 3538228.9 1630239.4 2567521.6 1658543.2 6782850.9 4343950.7 2111238.7 1655320.4 4155585 1834901.2 1047765.2 1469334.4 2052803.4 4104874.9 2469359.5 1786954.9 3164387.7 3299759.9 2963721.8 3037329.6 4006898.4 2698620.1 1447186.5 4281198 4163899 2001639.5 2102041.7 1464909.7 2852596.4 1432216.5 4215896.3 1391673.2 2504251.6 2188063.9 1579997.2 3932244.8 2150247.4 1739766.6 1734576.4 1875428 3443397.3 2290916.3 1866108.5 3392477 1613651.7 2020168.8 2798217.3 2419225.7 1668025.6 2070721.3 2174020.4 2900692.8 1876984.7 1911017.7 2734739.7 4839580.3 3415773.8 3410582.4 1523294.9 4739953.4 2617538.3 2366394.1 1412243.7 1864209 2425469.3 2791739 5137391.8 5283752.5 1693270.4 9997539.7 2001633.4 3324468.5 3455748.9 1945851.6 1304835 2939606 2346504.6 3825893.8 2669008.5 1699585.2 2249849 1872711.6 3605796.5 4993535.3 0 1685373.8 1364337.7 1943676.6 0 0 0 2110494.3 0 5247049.3 0 1882718.1 1804723.9 2778418.3 0 3641496.8 2722570.4 1554803.8 0 0 0 1470752.3 1853441.7 0 0 0 0 1244473.4 0 0 0 2786459.7 4095711.3 8771548.8 0 1483634.1 2402905.8 2288262.2 2035147.5 2268945.2 320.7421_28.6 - - - - - 320.7421 28.6 4 320.8066_23.9 0 7714242.9 4366963.6 4625700.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4353366.3 4348320.1 3918281.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4167158.1 4638421.6 6927574 7672597.5 4680422 3963248.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4181577.5 4441866.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2625660.4 0 0 0 0 4426110.4 4444057.1 6957983 7124192.2 3629211.9 3714193.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4792309.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4010958.5 5127063.8 7462301.4 6363558.1 4810134.2 4055543.2 0 0 0 0 0 0 3869924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4413762.6 3682837.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5701378.1 5672674.3 8094584 7553620.5 4171135.2 4660945.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4455625.2 3936070.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4363001.9 3970374 7960547.6 0 320.8066_23.9 - - - - - 320.8066 23.9 4 320.8285_50.8 874683.5 4422893.7 0 5969691.8 1026578.7 1102159.5 1187968.5 1869439.5 2260983.4 1870706.2 1620607.5 1543643.3 485393.5 1523722.3 1887781.9 1587279.3 2335100.9 1750725.3 1861541.9 1642352.8 1121218.4 824220.7 2070390.4 2244713 1558647.4 0 0 1923689.1 1820122.3 2785114.1 1331370.1 1680438.8 979992 0 430624.9 1198101.8 1238601.1 2324046.3 1046694.8 1468447.2 435552.4 0 1039439.5 1815572.8 1481464.9 1003346.8 1357429.6 818099.6 6590524.1 3671978 0 0 0 0 1924136.8 1144176.8 1330868.2 657521.2 2549225.1 3376040.4 2963542.8 3239491 1682743.1 760439 4030317 2335234.9 2733828.9 1004995.3 4174386.8 4507154.9 1470302.8 813107 320257.7 2914805.1 0 1180784.3 979580.8 2942290 467161.8 4400473.6 1512514.7 4692849.1 2623933.8 663804.5 733857.8 2298966 713391.7 879787.9 2314757.1 470132.2 1391386.6 306470.1 861840.6 1540529.4 705651.5 1160583.2 1250794.6 0 1470784.5 2981829.7 0 2698643.8 3364110.9 3222429.2 4984817 708004.5 4012190.3 2939823.5 1684746.4 5110877.4 3254170.2 2786957.5 3831976.8 981536.7 1552391.8 583174.3 2262643.8 748262.8 2781732.8 1643804.5 2026370.7 1280790.4 1842305.5 2721330.8 471575 1149116 745424.4 809868 1388805.7 547975.5 1142639.4 1330078.1 2631588.2 1106777.4 859748.1 1757284.8 1145915 854852.1 1284566.8 1307975.7 1547699.1 2172722.2 1725204.5 1468759.9 166799.3 998971.5 0 155485.6 0 2930901.1 6197216 4656244.7 1211796.4 1121653.2 1096119.6 1304949.4 1321446.6 1210283 1097776.4 1327881.7 1586389.4 1052838.3 1243750.7 835348.8 999355.6 1121226.8 2153388.7 0 1342969.7 1265315.4 844904.3 1236244 1492009.9 4596496 5690991.7 903604.7 1944875.8 2113889.5 2107056 2976659.8 1022667.2 1476976.3 1051033.1 0 934837.6 860011.7 1943733.7 1149805.6 2371928 2240385.2 1486252.5 936060.3 881460.4 1088351.8 1566999.4 1517425.1 3752428.5 0 0 4064810.3 3304463.6 0 932193.5 2188172.4 2312825.4 684811.2 2712533.3 2557132.5 2164594.4 758949 1185694.9 1962967.4 2244500.4 1880652.6 2664694.8 3161934.2 2912593.2 1717219.5 2536563.4 1518022.3 1414971.8 2593111.2 0 0 2195640.7 1173400.8 777570.8 2605563.7 1248168.3 1671277.5 3071662.5 0 1645887 1101198.1 728364.7 855217.1 891508.7 2105403.8 144705.8 718991.5 2402464.1 907716.3 0 0 0 6856573.7 666798.2 320.8285_50.8 - - - - - 320.8285 50.8 4 320.8589_23.9 9491030 8569547 3755413.5 4287760.1 5632797.8 5768991.7 5409737.1 7021547.6 4882739 4962367.2 5242899.4 3574507 7322213.9 2816548 7798331.6 4704640.7 3140165.4 6384333.7 4516741.5 6202552.8 3623990.7 5550012.6 4157960.3 3758314.6 2984324.1 3643186.2 3535840.8 3855614.5 6114199.5 3782892.7 5346013.6 9743429.1 2936712.9 0 2812582 0 3914501 4757441.2 4962479.9 8331433.2 0 4319948.2 3554964.9 4076730.3 5850069.3 5156637 6670746.1 5006537.4 4334636.5 4410610.9 9518819.5 12346081.8 5059101.9 5039741.9 5339363.7 4024382.4 4474171.9 5508092.6 4243651.9 6809103.4 5264827.2 4938687.7 5235839.6 5859721.4 5002085.6 4006559.4 6433656.2 4938953.1 5694498 6456614.5 3863081.1 4705207.2 4907812.1 5353218.2 4013660.1 4293656.4 5496836.6 3973952.9 6698625.6 5429763 7899217.7 4307464.6 4797090.8 4471617.4 10118440.3 1998550.5 2413335 4132818 7507644.5 2137897.8 6556188.5 8147147.4 3981143.3 2932571.4 6444986.4 4045804.1 4256876.7 3228854.8 3113039.7 8291058.9 8775115.6 3346481.9 3013377.3 3760853.9 3796350.7 5187669.8 6011964.5 7811697.1 3292031.9 5402803.8 4368322.2 5306811.5 6282134.4 4469246.1 3878866 3577812.3 3515442.5 5712971 5999569.3 4936867.6 4756102.4 2579316.7 5514443.1 3627923.5 5095092.7 7725185.3 6351801.1 5122733 4678321.4 4820442.9 3743686.5 4910721.3 4369634.5 5302125.9 4774789.6 3710476.1 3906824.1 0 4208392.2 3932724 5489938.4 3553388.6 4958923.6 4550566.3 8262554.8 9330716.7 6424839.7 7118623.1 13224602.6 6719679.7 4544783.7 0 6799069.7 7804089.6 3150588.5 7249510.3 3168028.2 5462672.6 3850892.7 2729838.7 3028801.4 7779145.2 3408371 5303567.5 5920225.2 4640841.5 4534513.2 0 5931445.4 2760011.8 5890619.2 4176643.9 3670640.8 4778191.3 3044976.9 5643171.6 5275412 5767732.2 2839616.6 4198166.1 9601047.3 2978253.2 3078753.5 5387688.2 5029634.6 5658435.3 5896422.8 7661057.1 4279073.7 2809359 5026059.1 4328323.9 8082627.3 7791371.3 2624961 10773297.3 5578522 5991055.7 7267470.2 8377270.5 2954804.5 3711659.6 4280936 6903824.1 2402849.3 5637168.1 6260249.1 5646758.5 4573680.6 5500774.9 6443034.7 7211939.1 2765243.2 8143514 3480891.6 4698183.5 5113633.7 5470118.9 2297927.8 2986246.6 5977324 7930783.7 4975960.3 3973467.6 7731653.7 6310277.8 5062849.7 5523209.6 3202789.7 8502792.3 5703315.4 8954251.3 5020234.4 2532584.5 0 2935453.9 4992002.6 5801915.3 4834842.4 3030374.9 5465322.7 3985985.9 6706154.3 2662535.5 2595803.5 7063256.3 8827187.8 320.8589_23.9 C11044;C14372;C14373;C14374;C14375;C14377;C14378;C14379;C14381;C14471;C14729;C14756 22445-Pentachlorodiphenyl ether;124-Trichloro-5-(24-dichlorophenoxy)benzene;2-Hydroxy-23455-pentachlorobiphenyl;23455-Pentachloro-2-hydroxybiphenyl;4-Hydroxy-22345-pentachlorobiphenyl;22345-Pentachloro-4-biphenylol;4-Hydroxy-22346-pentachlorobiphenyl;22346-Pentachloro-4-biphenylol;4-Hydroxy-22356-pentachlorobiphenyl;22356-Pentachloro-4-biphenylol;4-Hydroxy-23345-pentachlorobiphenyl;23345-Pentachloro-4-biphenylol;4-Hydroxy-PCB 106;4-Hydroxy-23346-pentachlorobiphenyl;23346-Pentachloro-4-biphenylol;4-Hydroxy-23356-pentachlorobiphenyl;23356-Pentachloro-4-biphenylol;4-Hydroxy-23345-pentachlorobiphenyl;23345-Pentachloro-4-biphenylol;4-Hydroxy-22455-pentachlorobiphenyl;22455-Pentachloro-4-biphenylol;23345-Pentachloro-4-biphenylol;22366-Pentachloro-4-biphenylol M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 320.8589 23.9 4;4;4;4;4;4;4;4;4;4;4;4 320.8803_34.4 4975065.1 0 0 0 875304.5 0 886055.7 1490295.4 1045896.1 0 1021882.7 0 0 1298625.8 934704.6 1345874.4 0 0 769792.9 2869033.2 996895.2 826435.9 775466.1 863880.2 736679.6 0 0 1607402 0 970454.8 789675.6 3490553.9 1218513.5 0 1178480.9 0 580192.7 0 0 773063.9 2091856.6 1584960.9 941265.6 1367108 1711189.5 0 0 0 0 0 0 0 0 0 2839896.8 1154571 993719.4 980868.7 1347999.5 3012212.2 1598223.2 1254080.5 1053075.2 328458.9 0 1748500.2 1446739.3 1044933.5 3783135.4 826629.6 1200259.7 772403.4 1229009.2 2212769.3 0 0 1304100.3 1039804.2 1008541.7 2526087.7 5276526.3 1220519.3 1583155.5 950040.5 0 744740.3 1014544.3 1223735.3 1042142.9 799805.8 844876.9 0 958739.3 634359.4 1030669.3 759495.8 1041372.1 0 0 0 0 0 0 703058.6 0 684198.9 4836230.1 0 0 2555175.4 1817791.9 1338573.1 695216.8 914580.7 1299302.5 0 1704427.5 671484.9 1507205.4 1155115.4 1322663.6 444929.6 749808.7 0 853114.7 808792.4 1626353 656451.3 2055269.6 2200390.3 1100554.9 575363.1 1221552.3 1165435.5 3745151.5 1156937.6 1456136.6 0 959320.1 1477387.9 0 1010326.5 987110.1 0 0 781214.5 0 0 0 0 0 0 0 0 617930.3 2781265.4 0 0 0 753116.1 936113.5 0 769615.5 469477.3 3586433.2 0 773106.2 0 971851.5 819234.3 698497.4 0 0 0 0 0 2093349.2 1898851 1784366.2 1094030.8 1054446.1 2349181.5 0 501963.4 0 0 0 0 880403.8 1203786.1 3765982.7 991512.9 0 0 1414627.4 1002536.5 0 0 0 0 0 0 0 2157661.8 1029416.8 2263618.6 1437117.9 329321.1 279886.1 0 0 764714.2 1840483.8 3773168.9 1195621.6 2455898.6 0 664946.1 439973.4 1239025.5 0 1460565.4 0 0 929726 0 2663070 810731.2 1155236.4 0 0 0 0 572513.1 0 623592.9 0 0 0 0 3206106.9 942717.8 0 0 0 0 0 320.8803_34.4 C11322 4567-Tetrachloro-2-trifluoromethylbenzimidazole M-H Unique NA 320.8803 34.4 3 320.9013_27.7 0 5531021.7 2834228.8 6993819 0 0 0 330707.3 0 0 0 2658103.4 351874.3 0 338654 1589747.9 2011891.5 482941 0 0 794624.6 2498119.3 0 354048.2 0 3918059.3 766881.4 744670.4 1604008 0 0 313461.8 2068987.6 489495.6 399786.3 0 429520.3 776543.2 441482 0 0 0 0 368101.3 0 0 0 0 553359 1283899 5034812.9 4056612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4625807.4 6297546.6 0 0 0 0 603688 633907 1655139.5 739617.7 0 0 0 0 0 0 4037901.8 643024.2 757239.3 1484589.9 676040.2 0 2038323.9 624369.2 0 589431.5 642687.2 698645.2 604920.8 677704.4 811832.8 649991.2 641972.5 756105.6 1432941.9 676268.6 0 819706.1 686834.9 761029.9 1793026.8 0 655672.2 723665.2 647232.7 621356.4 0 5385304.3 4814880.6 9636537.2 7799649.8 1708546.6 942540.6 4013401.1 921678.4 866264.4 841666.8 788793 899245.7 688278.2 738052.1 0 3407249.9 724792.4 839159.1 760085.6 788397.6 703846.6 782281.5 844185.3 739447.4 876209 0 755851.9 8620505.6 1279165.7 973877.9 728578.5 0 0 0 0 0 864769.4 779969.1 802396.8 695625.6 0 0 729238.7 929043.4 1173588.6 778635.1 746590.8 742905.8 771760.9 0 4142048.7 3924151.4 6328695.2 6669022.2 0 3268006.6 0 0 0 0 0 0 33422 0 0 0 0 0 0 0 0 0 0 0 1565239.7 0 4067481.5 0 0 0 0 0 0 0 0 3947023.6 0 0 49371.7 0 60793 0 34707.5 0 0 0 0 291977.2 0 992237.5 0 320.9013_27.7 - - - - - 320.9013 27.7 4 320.9023_150.5 306528.2 0 0 0 0 0 0 493702.4 0 234412.7 280063.3 679557.3 759972.7 0 431082.7 641560.3 778916.2 396155.5 0 0 662459.7 323312.3 0 593544.9 0 0 0 200414.1 617949.3 0 0 531145.7 725959.6 214668.6 1043856 524982.1 793022 753983.3 600215.1 0 0 665165.7 0 0 0 19086.6 0 0 133139.6 467241 0 314838.1 0 0 0 0 0 865747.9 0 0 0 217257.1 0 383168.5 328949 0 493232.4 0 0 0 0 214837.4 703381.6 0 0 0 0 0 516464.1 259614.4 544505.2 0 318894.2 0 0 0 0 0 616343.3 0 448850.1 890282.9 0 0 0 0 0 0 303050.7 580579.3 235330.2 0 0 0 0 279561.4 313260.8 246879.7 0 0 0 0 0 0 0 642085.5 343686.2 632243.6 509019.2 688491 0 0 514236.8 0 417768.5 780335 526429.9 703255.9 635693 697317.4 640458.6 541717.5 591870 212626.9 687019 0 675093.7 1710259.8 305351.5 462548.8 0 607303.3 639352.8 571876.4 145935.2 0 0 0 118952.3 118719.4 421779.3 586684.4 298870.7 687355.7 1579450.5 720026.5 794055.1 724181.2 462366.1 729325 0 565884 664923.3 652609.8 539236.2 0 645513.6 742079 553926.6 576475.5 740482.4 0 495858.6 0 230289.9 117592.4 0 151483.7 0 634719.7 77470.3 0 296886.2 376399.9 0 411034.6 341789.6 0 0 646405.2 579652.7 369880.1 471591 414735 434604.9 0 63752.5 1087621.6 212582.2 0 0 0 466751.3 0 0 0 447325.1 0 321394.8 0 0 0 0 0 0 0 368382.5 345763.1 0 0 412415.9 0 0 0 0 0 0 0 0 0 471411.8 0 0 0 1491554.6 0 0 326881.7 0 0 0 0 0 425146.7 0 469602.1 0 320.9023_150.5 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol M-H;M-H Multiple NA;NA 320.9023 150.5 3;3 320.9348_24.3 8690557.4 2933335.4 4438777.2 4805849.2 10254541.4 10812806 10707285.6 9736273.7 11146212.2 9024853.4 8441256.8 12511556.8 9605198.9 8126970.2 10462920.5 9928937.2 11506718.7 9021063.1 9424146.9 11773958.5 13087954.8 11492896.8 8867525.1 9338248.8 12335274 4889173.9 5126330.6 7205585.8 16145069.1 7848933.2 10914775.8 10520240.7 9198604.4 10328614.8 6985886.1 9930636.3 8775899.5 12000801.5 11049205.3 10290399.6 8244811.6 10871701.4 9840001.2 11288527.8 9938075.3 11315041 11795739.4 10957378.3 4931953.4 4226409.4 3584437.8 3065713.9 5086876.5 4768877.8 9000579 8416262.4 10581689.4 11285028.4 8417082.9 9231333 13016646.9 6824975 8477916.5 8278627.4 13216987.7 10780983.7 12840430.2 9232165.6 10086523.5 9593626.3 6284535 9575367.5 10490929.7 13444100.9 4642768.2 5449325.1 11929252.4 12953010.3 10784518.4 11466560 8898680.1 14459789.3 13946088.8 8844528.2 10293595.1 12704930.1 9853771.6 10465113.3 11001525.7 8537630.2 10945089.9 8227812.7 8089746.3 12327236.8 9075954.9 11339533.9 12391941.9 5576769.5 5213733.2 3724724.2 3905140.8 5338064.4 5053399.3 12967548.4 14182244.7 11958591.8 11131745.9 10246327.6 11805544.9 12436844.6 11759452.8 9412036.1 11446763.5 11056379 10430901 11209239.1 9950205.9 8987403.5 9783810.4 10856256.1 9289295.9 11051223.6 9559778.9 5138840.3 9402879.8 9742443.4 9313962.2 10563564.3 9299036.9 11268640.9 9668530.7 8964890.9 10954845.3 10435307 8967075.8 8252576.2 9382734.6 3413786.6 11428312.5 9594223.3 10584321.2 10064547.4 10855099.5 9856792.2 10808334.3 13099281.1 5505583.8 5672938.8 4053906.1 3185027.5 4778064.3 3952964.3 10074486 8670999.9 7981602.3 6989788.8 10856295.6 8391336.7 6951353.8 11938219.2 9888320.3 11117868.2 7866927.2 9983345.6 8816208.2 9099484.9 9797707.1 10722414.8 10102015.2 13702694.2 9748372 11431622.7 11716131.1 6086497.5 5116552.6 9512965.3 9259918.6 12701351.5 11022396.8 13832305.8 9857063.5 10438907.1 9539411.5 9838570.8 10990982.7 9934265.1 10953049.7 9065303.5 12310892.1 11578994.5 10484099.4 12127527.9 11001656.3 12095465.1 11969033.1 10711618.6 4711354.2 2825946.3 3374075 2853651.3 4540667.9 4262827.7 12948094.3 8896744.7 10740008.1 10186482.9 10969057.2 11927973.6 13250816 8404562.2 11341074.1 11837806.1 12044636.4 10080712.3 12287140.5 11716490.6 11949905.8 9667993 10119188.2 11233238.7 10661641.5 13591139.9 4759389.6 4650226.5 10382061.5 11522198.2 9997179.8 10472015.4 9130148.9 11034536.1 11699696.7 7677019.3 8762371.2 8302229.3 3347825 10644791.8 10367177 10706553.2 8866017.9 11674190.9 9739381.3 11446402 8971798.9 5170416.1 5793753.2 3833949.5 9845990.9 320.9348_24.3 - - - - - 320.9348 24.3 4 320.9972_27.7 0 0 1930125.5 2619494.2 6321081.3 4243276.5 3555058.7 4769685.9 3282458.6 4563073.6 3354872.4 4282617.1 4797352.4 4480802.1 4629921.3 4084153 3245909.5 4541940.3 5860519.8 3487211.9 3237970 2722509.4 2297065.5 3162264.5 4163644.4 2276181.7 4109904.7 3123575.9 4930540 3034053.2 4869069.1 4723164.9 3405473.3 3706694.7 9656393.1 3055512.1 4278407.3 3469319.8 4885479.3 5253880.4 2200236.6 3230684.5 3812584.5 4553801.4 4124488.8 3313544.4 3865673.7 2245422.7 3769527.9 2748186.3 0 0 0 0 2993234.7 5732174.6 2968384.9 3820057.8 4627702.5 4744926.5 4113908.5 5485811.5 4198807.1 5530231.7 5178194.2 5382369.4 4106196.8 818709.6 5236524.5 4400354.1 5749432.6 4317706.3 3374896.3 3970442.3 1714493.4 3823319.7 0 0 3738437.5 4691113.4 3285355.9 3977337.7 5816810.8 1648145.7 3925324.2 3918858.2 5726027.2 4022339.1 3507871 2075508.3 5513924.8 907567.6 4787426.2 4582430.9 3325398.4 2146928.3 2345402.4 2466761.3 3706457.7 0 0 1343580 1368585 0 288849 2597864.1 5614546.8 4311498.6 2736046.7 4801784.7 4356607.9 2159654.5 4102475.7 3610494.6 4766978.6 2782570.1 4400249.6 3087522.3 4604059.8 3625824.2 6593580.4 4600813.2 4704638.7 4415346.6 4897535.9 3007228.6 5767772.8 4260113.5 3725834.7 2695336.9 3781514 4321589.6 5602554.4 4599533.8 4252351.3 3451182.2 5533018.4 0 3384037.9 3391674.7 4704068.9 4540055.2 4766725.3 5213245.8 3792163.3 5562610.9 2303772.4 3085784.4 0 1832180.2 2684834 4580826 3707731.7 4114438.1 7606122.8 4575288.2 2741472.4 4267000.2 4252654.5 4468937.8 4043942.1 4578008.7 3164714.2 3687057.4 5055884.9 8459838.2 1658982.9 1957639.2 2521168.7 4994228.9 3488214 3754322 2715047.2 2843173.4 2156738.4 4605244.1 3681356.7 5228109.2 2703806.3 3651680 3256322.8 3910070.3 1993980.8 2801961.8 4427484.2 4003296.1 4757027.9 3843351 2690804.6 4961201.3 3782280.8 4592536.2 4273917.2 5758321.1 5267593.7 3760300.2 3854082.5 5208217.3 4141867.8 6460742.3 2716501.8 2806392.5 4288481.2 0 1834718.2 4781490.2 2185569 2945828.6 3110223.7 0 0 0 5652672.9 5426241.3 4619299.3 0 2997204.3 0 0 0 1866928.7 4071453.8 2419388.7 2303028.1 0 4903055.9 4498482.1 4671202.7 3137278.5 4237493.7 3283139.3 4096382.8 5789931 2628285.5 0 3603468.3 5181782.5 4585808.1 0 5090517.7 3023150.3 5788564.1 4736105.3 5056643.8 0 0 1755465.9 320.9972_27.7 - - - - - 320.9972 27.7 4 321.087_54.6 163898.8 0 205173.4 263586 0 262774.9 84362.6 260077.9 972789 0 810063.8 227147.5 0 0 813016 114188 373734.8 0 0 688553.5 396492.6 425626.3 392734.7 412476 0 241135.3 287099.3 0 243054.8 0 324630.9 360004.6 970392 130310.9 393741.5 759919.3 344411.7 4405.3 0 1596222.5 281405.8 0 0 207579.5 0 299106.4 259298.1 0 233231.4 194471.8 0 0 0 80214 0 0 0 0 0 435334.9 132678 0 0 0 46961.2 1003641.1 782449.6 428108 0 245664 0 845181.1 280437.8 0 0 173014.9 255979.5 0 173792.3 0 1398912.6 0 0 461227.8 0 526967 0 0 524095.3 0 621083.6 1237422.5 970987.3 0 0 390408.1 282231.3 166391.7 29126 0 0 224147.2 202734.6 145535.7 229849.8 175755 386807.2 0 370838.8 258045.4 199367.3 0 338120.8 148347 471137 0 232469.8 254798.3 152970.4 458266.7 0 332788.8 180454.1 199821.6 105921.4 0 0 188809.4 205420.6 215189.7 0 0 459552.3 0 0 0 188186.7 0 419688 229573.6 430117.9 0 0 206816.1 488870.7 126946.4 2499373.5 2490043.5 0 0 3287336.4 0 187110.4 0 676883.4 0 188121 0 0 185481.3 0 287388.5 123062.7 313124.4 222104.8 92906.4 374854 299801.8 209116.8 211479.2 351611.4 389747.9 0 516844.8 406414.6 0 209601.7 155098.4 0 225061.6 188066.3 0 346191.5 0 191754.3 0 249631.1 264226.3 195231.4 0 239555.5 0 205135.5 600979 231174.6 414257.4 695973.9 415827.1 0 0 168553.9 163386.9 0 164835 0 0 308019.1 241689.7 104113.1 334417 627791.4 618829.8 455115.4 128320.1 339400.3 128468.5 121760.7 0 107183.7 151308 385760.5 278317.4 2648585.1 2290717.2 292068.9 0 351616.2 341001.9 0 0 0 0 121259.4 0 0 119115.3 426519.1 0 449009.3 194379.2 352429.8 0 171001.5 179841.3 156146.2 0 216051.2 321.087_54.6 C05637;C05639;C06330;C06342;C09646;C10526;C11503;C14294;C16716;C19837;C20133 48-Dihydroxyquinoline;Quinoline-48-diol;46-Dihydroxyquinoline;Quinoline-46-diol;Quinoline-34-diol;34-Dihydroxyquinoline;Quinolin-28-diol;73-Dihydroxy-4-methoxy-8-methylflavan;(-)-Sativan;3-Hydroxy-1H-quinolin-4-one;Diphenolic acid;44-Bis(4-hydroxyphenyl)pentanoic acid;4-Hydroxy-2-quinolone;4-Hydroxy-2(1H)-quinolone;24-Dihydroxyquinoline;Indole-3-carboxylate;Indole-3-carboxylic acid;Sugiresinol;Sequirin A 2M-H;2M-H;2M-H;2M-H;M+Cl;M+Cl;2M-H;M+Cl;2M-H;2M-H;M+Cl Multiple NA;InChIKey=XFALURCRIGINGT-UHFFFAOYSA-N;NA;NA;NA;InChIKey=TUXCLJQCYVCGDW-UHFFFAOYNA-N;NA;NA;NA;InChIKey=KMAKOBLIOCQGJP-UHFFFAOYSA-N;NA 321.087 54.6 4;4;4;4;4;4;4;4;4;4;4 321.1018_134.1 0 0 0 0 184456.4 391363 145709.1 98235.2 0 0 0 412267.1 159822.2 161051.7 505160.6 249080.6 0 324448.8 76945 0 53511 68112.9 0 226247.7 155136.2 0 0 0 0 95697.3 0 129485.2 171148.8 158820.2 790385.4 183517.9 309684.3 306296.9 0 486700.4 0 0 427349.1 171011.2 0 805116.7 147563.8 0 0 0 0 0 0 0 0 410188.5 0 0 0 837554.4 799293.2 171620.8 222364.2 0 250369.6 206671.1 279406.6 100540.3 0 0 139081.8 0 385283.5 0 0 0 0 79641.9 0 215995 0 378694.4 0 0 259521.2 301689.5 208513.2 0 403981.9 0 296384.4 0 293197.6 16110.9 62438.1 0 156829.9 0 0 0 0 0 0 0 219282.7 245972.4 141842.9 0 139220.9 344181.5 0 0 0 0 278463.6 0 250183.7 0 0 90837.6 0 0 0 0 0 164417.8 0 0 218156.2 487780.5 115715.8 268982.6 0 0 0 220384 119093.1 0 71048.4 350356.7 711142.3 0 0 0 500879.5 51330.5 0 0 0 0 0 0 285832.4 0 267512.2 0 0 0 0 0 0 63735.1 0 91307.4 87225.5 440255.3 0 177013.8 618578.1 98320.5 109371 274828.3 0 0 0 0 0 178084.4 611139.2 322373.1 372888.8 81693.8 0 0 55146.1 156343.8 137120.7 787901 354037.9 0 137956.4 0 525782.6 0 187585.2 206073.7 0 0 0 0 0 0 52283.3 580247 232722.3 0 440235.1 35826.7 347314.4 0 0 0 0 96838 0 0 391682.2 320138.1 77844.4 394936.3 0 566992.8 0 0 665675.8 0 65685.1 74218.1 113086.4 0 0 246858.9 0 161586.1 0 0 0 0 232476.2 111575.3 208863.2 0 340333.5 0 0 0 0 321.1018_134.1 - - - - - 321.1018 134.1 4 321.1318_68 94607.7 0 0 0 41187.4 182529.9 95793.2 210031.6 200174.7 140271.7 572019.3 82121.2 132607.6 0 158608.2 0 0 68905.1 82557.4 0 158751.6 163017.3 0 0 0 0 0 0 321065.8 0 0 145451.1 225394.1 0 73084.7 148027.2 0 119404 62717.3 258576.9 59050 0 57052.1 0 0 158806.3 0 116491.8 0 0 0 0 0 0 174379.8 129614.4 294345.8 162684.3 57327.2 141123 93413.9 0 84233.6 125436.6 232867.5 0 177440.9 0 81274.5 0 0 0 104390.6 112220.1 0 0 75236.5 256139.4 37018.3 42509.9 148649.4 80741.6 426051.5 226757.2 183817.3 145771.3 165042.7 73083.1 86098.2 612294.2 119179.8 0 122265.3 73549.7 36870.7 0 181358.6 0 0 0 0 0 0 0 0 0 500179.8 0 63256 0 56171.5 0 294594 0 96903.2 69344.2 0 0 0 131370.2 108935.6 169447.3 103141.6 0 401552.6 115470.8 0 0 61666.9 0 0 163773.9 297990.8 118422.2 79151.6 92473.9 193027.9 0 122173.9 0 51550.8 152774.9 136358.7 98538 116429.8 0 0 99999 0 0 0 0 0 0 259162.9 83333.5 0 84979.2 0 171357.5 0 93407.7 0 0 0 99497 130653.4 157895.1 0 0 0 0 0 0 0 0 0 629057.4 0 89755.4 0 0 175304 0 211210.8 0 102730.1 115422.8 0 83583.2 109855.4 0 105954.9 169301.2 104674.9 0 0 0 0 0 0 0 0 0 141066.3 0 0 0 102539.6 0 81462.5 239666.9 411694.6 81520 125922.8 0 176629.9 0 22311.1 141328.9 0 127090.9 0 0 53672.3 0 175692.6 130104.2 0 261440.8 0 208125.8 0 0 0 66309.5 484030.9 0 98349.5 0 66352 0 44445.6 0 0 0 0 321.1318_68 C09559;C09568;C20351 Tetraneurin A;epi-Tulipinolide diepoxide;2-Deamino-2-hydroxy-6-dehydroparomamine M-H;M-H;M-H Multiple NA;NA;NA 321.1318 68 3;3;3 321.1471_46.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505944.3 0 0 0 0 140567.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066040.5 0 335375.8 0 0 0 0 0 0 0 0 498014.1 250980.5 634386.1 0 784886.3 431537.5 918500.6 1594609.6 540006.7 768234.2 272792.4 389227.6 802681.9 413095.5 1028621.6 351654.6 1310772 0 0 0 0 0 0 646613.5 568755.5 381445.9 0 1208907.6 1094754 0 0 1479900.5 0 550833.5 421002.8 0 444043.8 0 0 0 845131.9 0 0 0 0 0 0 0 0 232258 0 0 785206.7 0 0 235036.8 682507.9 420426.6 540815.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585297.6 0 223407.9 565493.7 0 0 0 0 0 611570 0 1745918.3 1443984.9 0 0 0 0 0 0 0 0 0 0 375449.4 0 0 0 0 0 0 0 0 442195.7 0 511503.9 0 0 0 0 0 0 443542.7 0 550614.2 406075.4 0 0 0 3811735.3 0 0 0 455916.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505294.4 918781.1 0 509354.3 830009.5 781416.1 0 334873.2 733928.3 1047950.1 932144 203303.7 559114.4 1102287.8 0 525500.2 0 936598.7 826695 0 0 794653.8 909030.8 0 445011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.1471_46.1 C02197;C05285;C05297;C05299;C14348;C14587;C14637;C14909;C15150;C15200;C15295;C15386;C15406;C17850;C17851;C18510;C19944 Testolactone;Adrenosterone;19-Oxoandrost-4-ene-317-dione;19-Oxoandrostenedione;2-Methoxyestrone;Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;11alpha-Hydroxyandrosta-14-diene-317-dione;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone;9alpha-Hydroxyandrosta-14-diene-317-dione;14-Hydroxyandrosta-14-diene-317-dione;9beta11beta-Epoxyandrost-4-ene-317-dione;17beta-Hydroxy-3-methoxyestra-135(10)-trien-16-one;16-Oxoestradiol 3-methyl ether;D-Homo-17a-oxaandrosta-46-diene-317-dione;5alpha-Androst-1-ene-31117-trione;Biondinin C;Biondinin D;Prallethrin;3-Hydroxy-910-secoandrosta-135(10)-triene-917-dione;Secophenol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N;InChIKey=RZRPTBIGEANTGU-IRIMSJTPSA-N;NA;InChIKey=WHEUWNKSCXYKBU-QPWUGHHJSA-N;InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 321.1471 46.1 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 321.1555_171.9 0 0 0 0 117053.2 114703.5 0 0 0 276185.3 0 134366.9 0 0 163212.8 74352.6 0 119560.2 0 95907.6 91450.1 0 0 0 82190.4 0 0 0 170211 0 0 0 0 141199.9 217969.1 0 0 155363.3 35959.5 400283.9 0 331643.1 362081.4 410066.7 142876.7 501256.5 95675.1 174720.3 0 0 0 0 0 0 275986.6 123031.8 0 266993.9 161240.1 367453.3 385855.9 0 119371.9 0 54948.8 0 0 127434.9 98105.7 0 0 668176.2 154778.9 136067.5 0 0 0 224081.7 267521.7 269239.7 0 0 100502.8 0 0 191369.6 175426.9 160964.1 172060.6 0 123669.6 0 102540.4 71661.1 0 136842.2 0 0 0 0 0 0 0 77459 509335.7 167446 0 0 254346.1 191272.5 79880.5 0 219036.2 0 0 165589.3 157439.9 0 0 161731 0 0 111545.5 0 0 0 0 46660.7 0 177701.2 0 379818.6 134413.5 0 0 181522.8 217992.9 107602 0 0 121564.6 216559.3 0 84686 175662 0 0 0 0 0 0 0 58237.2 0 0 79130.9 0 0 0 145356.2 488588.8 244291.8 0 64677.3 0 246651.1 75671.4 153255.1 0 0 0 83881.1 187267.6 0 0 26406.5 0 240557.3 432705.6 176212.4 0 0 81899 0 382748 166720.2 118787.4 242708.3 254083.8 188277.7 219571.9 286400.5 154782.2 0 136676.1 0 0 0 0 0 0 0 0 64078.9 125001 0 0 253507.1 383978.8 206652.9 329075.6 342921 232861.3 381302.1 0 117775.7 473519.4 29771.1 124407.9 158942.8 81871.6 98508.9 0 0 321741.7 211685.8 0 159328.2 0 0 0 0 58609.1 0 14347 0 0 97334.8 0 0 193803.5 0 188514.6 0 0 0 0 321.1555_171.9 C11333 N-Acetyl-leucyl-leucine M+Cl Unique NA 321.1555 171.9 4 321.1706_53.6 0 0 0 0 0 210360.1 0 0 182884.1 169886.3 493992.1 200450.3 0 131126.4 0 76444.9 0 0 0 0 292988.3 0 70919 0 68985.3 0 0 250687.9 0 0 0 0 0 186895.3 0 0 357311.2 0 0 0 180023.3 295753.9 0 0 160762.5 221550.4 86573.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168417 0 0 0 0 143781 0 0 139628 182625 0 0 0 0 0 0 0 408970.4 0 288242.6 0 0 416179.4 0 167336.9 0 0 125654 141721.2 0 176143.8 0 0 113402.8 95641 0 0 0 0 0 0 0 0 0 121513.7 0 0 0 167770.2 0 0 0 0 0 0 321675.3 0 0 0 0 129063.4 174320.4 0 272647.5 0 0 0 0 21983.4 0 0 0 0 0 0 0 0 0 0 216771.5 0 0 164333 256542.8 0 0 0 0 0 0 503514.4 166152.8 106338.5 141253.9 0 0 0 0 0 0 178431.6 0 0 285473.6 0 0 0 0 149499.7 0 0 0 0 0 0 0 0 0 0 0 0 136422.7 0 0 0 0 0 0 0 136556.7 0 243912.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213777.6 392691.3 0 0 0 162914.5 0 0 149553.5 0 0 0 158440.7 0 0 188253 0 248795.3 129191.4 0 0 0 0 0 0 0 91492.5 0 0 0 0 0 0 0 0 0 0 0 321.1706_53.6 C14752;C14753 alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M-H;M-H Multiple InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 321.1706 53.6 3;3 321.1739_184.1 1566291.9 2031064.3 1511004.8 1454294.1 4512217.7 1767281.1 2064660.7 1910774.1 1685239.6 1775890.3 2290684.9 1632922.4 10567741.2 1704592.3 1966225.3 2417709.5 2227051.4 5375547.5 2033817.1 3880106.4 6111558 2009058 2133941.8 1360748.6 2024414.4 1361834.4 1126741.6 1296756.3 2353435.9 3211155.7 9411992 1639184.5 3368160.1 2153498.9 3355535.5 2563001.6 1719710.3 1864645 1336187.1 9868566.2 1465502.7 2617400.1 4224685.6 3534186 3117862.2 3319333.5 3169342.6 1716022.9 1474209.6 1252209.1 1814035 2315060.4 154149.8 1134701.5 2108578.1 2517726.5 3608095 4015691.2 1114761.7 3726471.7 2984402.8 3989392.5 2570028.9 1483725.5 1469586.7 3935474.2 398368.4 713566.6 3868454.5 4634900 4367410.2 8385986.4 2523650.4 3509432.2 1116513.8 769013.4 1433352 1112578.6 3162678.1 6390039.8 2265307.1 2933272 3347944.2 2340334.4 4428200.7 1196724.5 3391093.7 1004495 5895362.8 3395412 1258772.9 1816241.4 3387576.8 1424901.1 4611991 2201033.8 9157133.7 399159.9 278022.6 1184749 442403.1 571958.1 1103937.6 948935.5 7174100.1 1436614.4 1736984.7 9849241.9 3493146 4397736 1204556 235663.3 3966958.5 2208433.9 3892810.4 1625012.9 5593201.2 1921113.4 7517933.9 2941541.9 560472.1 3933779.1 3355647.9 902875.8 3744936.1 3594272.6 3857057.6 1445370.2 1371603.9 2296341.2 1418807.2 6777620.5 4624262.1 1894436 3070397.6 2399907.9 1660239.7 0 2348810.1 3626809.7 2223826.4 1581801.5 662976 2722204.9 4787125.7 1997305 1412270.5 1239449.6 1899889.2 0 593191.3 1065803.6 984801.4 0 3984427.7 1034893.9 3014000.9 2098429.5 1917220.2 3052552.8 1743910.6 1367928.3 2349294.2 6658017.7 2576820.4 7710982.3 5073350.4 5624903.2 4662388.5 2005787.3 1894768.1 1244070.8 1002646.9 903546.9 1111601.9 1422231.4 8445702.4 2277221 6690471.4 2758275.3 4883663.9 2182008.3 2388937.5 3891815.1 3212940.8 1628021.6 3287719.9 2185654.5 361388.8 4964074.2 3215102.3 3434244.3 3269906 3250874.2 6659122.7 1628469.4 1982434.4 2289374 168572 487997.6 691642.7 655618.7 2573104.3 3409051.9 1342784.2 1830817.1 3034765.8 577625.3 1064346.4 4210403.9 2926741.6 2430278.3 1961016.5 1709312.7 3413932.6 1578387.7 8112804.5 2249798.2 3612098.7 3806812.3 8116334.6 3332673.6 794575.8 780692 4894359.6 3619873.9 3050137.4 652961.7 5593410.7 1243114.5 2306506 2519980.9 3099232 4457766.8 0 3061323.5 158478 4127337.1 4388615 7472471.3 1167898.2 5859198 6602280.1 1158736.8 1038015.7 492516.8 1166548.9 321.1739_184.1 C14752;C14753 alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M-H;M-H Multiple InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 321.1739 184.1 3;3 321.2046_231.7 9544806.6 3941515.7 4680394 6428986.4 12741204.1 10716228.7 3667923.6 4318951.9 7341363.9 21265525.5 10849913 6164310.6 14762701.6 8243087.8 10961790.4 13362926.3 15304169.2 21444904.7 15360480.8 26661744.9 41764714.6 13289089.1 4914020.8 13483973.9 17977041.3 9309984.7 11452335.7 14621774.3 16239993.7 16212076.4 19309204.9 9413521.5 24155937.5 23099165.1 9759955.5 19004384.3 19424239.2 17003243.8 3270145.2 17901044.9 2021604.8 11111589.5 24491698 18100902.5 16212366.6 6595841.1 22951056.3 6474601.1 10088063.2 9679925.2 7128019.4 5890493.8 10286917.2 9353406.7 6338963.3 12000935.6 26119943.3 21929858.3 10339750 18248154.3 14358325.8 15874296.2 7945643.3 6892194.3 11496447.2 29645557.5 4970959.2 12247469.1 19128171.4 27391418.3 14912874.2 24121373.6 6657021.5 19824506.9 12677754.9 9262135.5 5760730.6 7259228.6 17049433.3 24031458.9 14825439.4 15253979.7 13733406.4 7614171.4 9630964.5 2873215.4 12535599.3 3422758.2 18198632 19115439.3 6044700.3 11103327.8 13860296.5 10566298.7 13678691.2 12127371.1 39720513.9 7885723.1 16125888.4 4306576.2 6403616.3 9126106.8 9032882.8 6166501.4 41578043 15558602.8 20141856 13137673.7 28623594.5 25383953.4 6844050.4 9410108.3 14638265.2 10640710.4 26633693.5 7756962.5 20614675 10415030 16161865.5 19375865.1 2651626.4 16857399.4 14986142.2 12299357.8 20919727.4 20083302.8 11390634.5 11840218.1 12594866 12797717.3 4484281.3 23203534.6 17769218.1 15637496.1 9000365.7 8866181.5 10787602.1 7329128.5 17871155.3 17517913.8 7237008.6 12077604.8 3082476 3482518.1 13906620.5 23683274 10431336.5 15943428.5 7714865.5 6269635.1 18169615.1 13065111.3 6794548.4 5919649.5 24647185.1 7456544.3 17350199.7 14077905.8 13689782.6 19375457.8 7936667.2 5270628.2 16140564.1 32782034.6 13686623.1 12402406.3 24279003.4 22319554.7 12407963.9 12136113.9 16603511.8 5930320.2 6839081.3 10163499.7 16194742.2 6623223.5 34331333.4 12486315.2 19368965.8 9423488.7 12757327.7 6648369.8 10979820 20672316.3 17826905.5 11074145.9 6950153.7 6607030.9 5229844.8 14383380.4 1064400.6 9200853.7 24865405.5 19299769.8 20905957.8 5314188.9 12350631.4 8765067 4617188.2 4890997.7 7145636 13977391.8 19841107.9 24500774.7 10379273.2 10103104.6 19811053.2 8598733.8 6661386.3 25441979.6 11393426.1 10578559.4 21697980.1 8272853.6 17221712 18326404.9 24370718.1 12231776.4 10759190.7 11716394.8 34575755.4 18702169.9 9264255.8 11876371.3 20399748.1 10263580.9 9034236.4 8031693.2 26901653 5491583 18415394.9 8142417.8 7423819.8 15034345.9 0 17227480.2 1787283.7 12812232.3 21677880.7 15383719.9 2194630.7 16145080.4 8744760 5541343.9 8396229.4 3590299.9 8095707.8 321.2046_231.7 C10399;C15494;C17495 Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M-H;M-H;M-H Multiple NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 321.2046 231.7 3;3;3 321.2088_199.4 4997896.3 5432144.3 4977171.5 9262337.9 2056642.1 3498662.4 1739718.9 3640191.5 752623.9 8317970.3 8304904 2759178.4 257586 9970192.7 4096384 2362316.1 8868208.5 3554130.7 0 7114932.7 0 5739832.1 2140241.7 15456056.1 5732789.7 3692959.1 12386444.5 22504782.2 4518542.8 6043604.9 416295.1 4677902.7 10305054.4 14741480.6 0 16298086.9 14600105.3 4440745.9 0 1610768.1 819399.6 3503363.9 5960137.1 3710911.3 468542.1 687775.1 4534360.7 0 5228699 6079173.4 1573391.6 1570864.6 5309675.2 5136913.2 3256248.4 1525706.9 3869956.7 4844087.1 1527398.1 9384933.1 3356325.9 2462952.9 1492078.6 17179839.6 2385191.8 19037683.7 848049.4 11744482.7 2210143.5 4049010.7 3172240 1269834.5 3666768.4 2683199.5 6450792.5 4043920 1105640.1 3847568.6 4890304.4 8405493.1 6090490.5 9864400.1 2784202.5 4605631.7 2959443 2724392.3 3028366.3 949007.6 11331830.8 16884906 1982908.1 2785573.8 6759652.1 1726587.6 5474006.3 4032517.1 31515243.7 3866581.1 10444964.5 2041676.7 2060704 3720486.2 3958853.5 1921807.5 33125349.5 1169565.7 17240913 3754903 3425438.1 3541022.8 3810420 3366369.5 3208433.3 3384045.2 2830860.4 2789982.5 9194733.3 2439671.8 4245564.4 12442148.5 1484196.5 2420024.6 3004115.7 7552840.6 6236580.4 3692281.6 2886514.7 5928567.2 2381291.5 1800745.6 2340525.5 4164716.6 4615193.1 13410879.2 3076600 3152783.4 5600200.3 1990001.2 11293045.9 3046740.7 4671403.7 3664836.8 1743749 2220529.2 11141441.2 19021904.8 3991801.3 13922448.8 5856680.9 1217291.1 13745263.7 7362037.3 1367402.9 48640.4 0 3154523.8 2532452.1 466345.1 417252.2 7297967.7 4328495.7 634361.5 12204150.7 16022084.2 7020837 3322773.5 1871121.5 6893547.7 7171189.6 1520221.4 2345243.7 7702850.1 3672344.2 5166015.2 14299513.4 199559.6 26062183 7523880.4 4031695.7 3380474.7 4652660.2 2220881.2 3889477.6 14493478.5 5621195.5 2023451.1 1223064.4 6349182.7 135821.6 5544650.1 0 2601709.6 0 6506596.8 15937845.1 2933645.8 10392951.8 3533435.7 1130770.7 2271624.4 3906956.6 1431456.1 9628178.4 9215351.4 6595893.2 4577830.3 3059611.8 2372552.2 4086156.9 0 0 0 17441793.2 2504796.8 2596072 14128027.5 12374798.6 1009199.5 6008948.5 1772266.4 29306258.4 2677755.2 8424075.7 8701484.7 7896021.6 3010137.7 3065064 1624616.9 16173936 781303.5 2386069.6 716764.8 4340070.6 3718415.7 1288764.2 7009157.5 2529102.7 6571235.7 636248.8 4857301.3 629851.1 3387032.5 3853296.1 3220589.6 10092109 1755825.3 1658091.8 321.2088_199.4 C10399;C15494;C17495 Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M-H;M-H;M-H Multiple NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 321.2088 199.4 3;3;3 321.2199_161.6 4076439.6 0 0 0 0 0 0 1364997 439961.7 0 424182.9 0 0 0 173177.2 226185.3 0 0 1518658 848118.4 65157.8 341101.2 0 808664.4 0 0 0 1094748 0 102837.1 0 130817.1 0 907987.7 0 215836.2 0 206831.3 0 0 23877.2 29035.1 0 202033.7 0 0 455600.7 0 0 0 0 0 0 0 301001.4 541124.9 0 0 0 0 0 2630283.3 476227 0 1146987 0 720982.7 324753.8 0 821819.3 85574.9 681686.8 0 254134.6 0 0 149862.5 0 0 0 516785.3 0 0 0 0 0 0 0 0 0 733161.1 164849.5 1222694.7 18783.1 0 0 1130953.7 0 0 0 0 0 0 0 0 0 119064.6 0 0 153434.7 0 0 689114.4 0 0 0 0 342366.3 113977.4 74231 418209.1 0 70477.3 0 236042.4 0 0 0 99946.4 890792 1148265.7 788541 0 0 0 1488433.5 153242.9 0 113406.6 0 0 0 1324680.2 245878.3 3743183.1 99267.5 0 0 0 99267.9 0 0 0 252323.8 0 0 0 0 0 0 0 0 124526.2 0 0 0 0 0 279417.3 0 0 105450.3 0 0 0 121752.2 0 171744.8 0 0 92826.5 0 0 0 3772117.2 0 137315.8 0 0 762218.9 84910.4 0 0 1786471.1 287618.7 0 1604901.8 1253847.2 0 0 0 0 0 192725.5 423325 0 0 293727.3 0 106319.2 0 0 1741492 0 0 182483 0 514218.9 0 0 0 0 0 0 0 0 303721.2 0 0 0 0 0 0 96550.5 0 0 1034504.5 0 0 0 0 0 482695 89222.8 121033.3 0 3657511 321.2199_161.6 C12811;C15420;C15431 Allylestrenol;5alpha-Pregn-2-en-20-one;17-Ethynyl-5alpha-androstan-17beta-ol;5alpha17alpha-Pregn-20-yn-17beta-ol M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N;NA;NA 321.2199 161.6 4;4;4 321.2352_188.2 128680.7 12182263.1 12208116.3 11903579.6 0 0 0 0 0 291764.3 7685671.2 0 0 0 0 0 122088.7 0 6866034.5 224599.8 0 0 0 5535588.7 0 13106088.6 12868808.5 2460502.7 0 8290398.2 0 0 5701670 0 0 6223041 4712220.5 0 0 0 0 0 0 0 0 0 0 0 11940469.1 11896605.6 15570503.6 11973347.5 11500671.3 11365781.8 0 0 0 0 0 0 0 3375496.9 0 0 0 0 0 0 0 0 3596662.4 0 0 0 12459852 11677678.5 0 0 0 0 2729022.1 0 0 0 0 0 0 0 0 0 0 2965959.9 0 0 0 0 0 11696684.1 11334803.9 13633488 14088287.2 11913236.7 11908319.7 0 0 0 0 387579.9 0 0 0 169518.2 0 0 3850129.2 0 5265299 6557850.1 0 0 0 5995017.8 0 12164132.4 0 0 0 0 2372982.9 0 0 2434193.4 0 0 0 2832001.9 0 0 0 0 0 0 0 0 0 0 13470612.8 13181777.1 12559448.5 13727540.8 11623546.4 11049413.6 0 6439624.3 0 0 0 0 0 0 0 0 2690962.3 0 7068156 995370.4 0 0 4581082 0 0 0 0 11469699.3 11294505.1 4410964 3174006.5 0 0 0 1137431.5 0 0 0 1001832.3 0 0 0 0 0 0 0 0 1250061.7 0 0 14572416.7 14385770.9 13686641.9 12124685.2 10566101.8 10604714.1 0 0 0 0 0 0 0 1379759.4 0 0 0 0 0 0 0 0 0 0 0 0 10311104.6 10110067.1 0 0 6107184.2 0 0 0 0 0 0 0 0 0 0 0 3762380.6 0 0 0 0 10930879.1 10535435.8 13338482 0 321.2352_188.2 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 321.2352 188.2 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 321.2381_290.5 1555844.5 821206.7 972026.8 909649.1 935662.7 871710.9 700681.7 1051010.8 1010728.5 2593568.6 1873563 1093827.1 1038629.1 820880 1012193.8 960577.1 985437.1 923074.3 1416752.4 1256844.9 1438240.9 955895.6 0 982957.5 1348902.7 805119.5 817079.7 1151133.2 1178819 979066.5 1006095.7 937378.6 1066747.1 1096206.6 924880.8 1093164.7 1297383.7 1444822.2 853222.7 1912484.5 0 1425698 1712360.3 973696.1 1445776.3 920361.2 838155.5 930159.3 904536 967302 785066.8 766367.9 1255313.8 1384124.6 1453171.6 927965.1 1993430.3 1373542.2 1045908 1218834.1 1488441 1579517.5 922989.8 1319629.6 1498144.2 1540589.3 646717.7 862571 1177565 1347220 1344977.7 1252415.4 594183.3 788657.6 0 0 0 704405 1513242.3 1482881.8 0 1400639.6 1235362.7 870417 677111.3 495356.4 753218.1 768704.4 862994.1 905626.1 843464.7 0 638936.8 794252.5 1133091.2 1263355.9 1025546.5 0 0 0 0 716818.2 642259.4 590570 1175936.9 674296.5 1355964.5 829653.5 1039636.5 1083231.4 809555.6 1621649.3 1162800.3 0 1343630.2 0 0 0 1397925.1 1017027.6 0 0 854651.1 0 803239.6 1205393.4 0 0 0 774338.3 0 0 1033712.3 1220556.3 0 0 1345008.6 0 1020498.1 1032308.1 618021.1 1897879.1 0 0 1100880.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1850689.4 0 0 0 0 0 0 0 0 0 0 0 0 987699.3 807646.3 925380 1354087.4 1482504.8 851674.4 0 0 857614.8 1331065.5 0 0 1202025.6 0 1105205.6 1061084.9 716716 0 1251984.7 1076061.2 0 0 0 1746434.3 0 763792.6 982307 0 0 902350.5 0 1266294 0 0 0 1420196.9 0 0 0 0 0 0 0 0 0 321.2381_290.5 - - - - - 321.2381 290.5 4 321.2435_193.1 2671208.2 78463418.7 54347251.2 55263877.6 2303953.4 3425444.1 2552093.7 2532269.8 2938083.3 5444274.1 18381906.4 848388.2 1836961.1 1100900.5 1865947.8 2256271.8 1882046.4 3878273.5 16140461.2 5124061.2 3926981 3044989.1 2397419.4 14936513.9 2162212.3 61660073.8 60041612.8 6699183.4 2882033.8 17503193.9 2587659.9 3427934.3 14882393 1709003.1 3090042.1 12760313.5 15378075.8 1844533.8 1393039.8 3247494 433368.5 2076096.5 4201729.4 3018046.3 2916590.4 1952474.9 3311592.5 2135001.7 55346972.3 55430119.2 97744413.4 84558514.2 60337211.8 58422363.3 3848942.7 2183267 4145177.7 4325819.5 3490850.5 2656661.7 3275410.9 19550188.3 1938945.8 3138780.1 2701368.8 5532112.4 2876206.7 2846943.9 4376358 3504255.7 19014165.5 4255675.7 2903855.7 3715723.5 59702059.4 60577955.8 1991624.7 2429144.2 4001664.7 3491831.9 8134405.1 2871864.8 3743620.4 2745636.3 2156620.3 2253435 3054413.7 2453896.4 3351726.8 2437963.4 3220825.1 8241311.2 3447706.9 2661119.6 3295247.2 3573646.2 5025650.3 56710641 54404141.3 86395412.7 86387493.1 58124740.9 57735881.3 2660082.9 4166238.3 2255936.5 5332305.2 3288217.7 5265349.2 5137863.7 3041328.8 2036766.6 5091803.8 2899842.2 15868585.3 2166031 13677081.3 20754409.5 3515693 3180672.2 1355972.3 23714966.3 4576930.5 60237485.7 3186759.7 4409424.8 4822367.7 3212605 9079121.8 2817266.3 2198843.1 8634505.2 6258849.9 4116540.9 2922693.1 6138177.4 4092203.9 1156230 2956417.5 4494910.2 3536878.6 4041620.6 1714127.3 2036750.9 5075422.5 3356024 69577822.4 67868365.8 85667481.6 85994724.1 58357451.3 53402189.5 1687617.9 8180848.3 3442473.6 2496155.4 3212213.2 2885095.1 2693243.1 3865795.9 3053633.3 3386432.9 11156409.2 4124706 11350496 7513714.7 3640425.6 4820006.2 7864474 2975846.3 2896314.6 2080499.5 1925426.2 57704894.8 56530377.5 8634475.3 14779716.1 2526060.4 5874403.6 3968165.3 4457389.4 2661864.8 3204951.1 3240618.3 4724927.9 3575783.1 3276667.4 2609290.9 2791194.2 4083378.6 1638641.5 2803360 4092775.5 6584361.8 3898746 2386060.3 74074414 48656715.6 86538804 82258607.7 55606094.8 57014169.3 3943925.4 4160146.9 2802385.9 2961870.4 3273514.8 2836260.6 2995850.1 8998083.9 2847932.3 3295344.3 4983281.1 2920768.8 3067479.8 2138067.5 7517009.1 2413986.5 2647504.2 3654552.4 4398570.7 3300977.9 54500498.2 53741632.6 3838642.9 4326543.1 11991375.4 2747942.2 2986741.5 2511878.1 3302940.8 3281797.3 2681033.3 3024646.3 0 2804143 1989697.1 4388891.1 16200957.5 3871126.1 2292450.8 5032382 2972112.8 57677638.3 55548069.1 88688987.9 3250005.7 321.2435_193.1 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M-H;M-H Multiple NA;NA 321.2435 193.1 2;2 321.2798_285.1 0 0 0 1712936.7 2022146.3 2926369.6 1855470.7 1735397.7 1915540.8 2384632.3 0 1629170 1395267.6 1543726.4 1971546.1 0 0 1745156.3 1795743.6 1579142.8 2719198.4 1652167.8 1457586.3 1465834.9 1954246.6 0 0 1407178.5 1667935.8 0 0 1565721.9 0 1964647.6 1359325.2 1577098.8 0 1594545.1 1392383.3 1742307.8 1790882.8 0 2493172.6 1367464.6 1606894.3 2080294.1 1417440.3 1670396.2 0 0 0 0 0 672388.6 4219291.8 2184756.6 566740.7 1360656.1 0 0 3198768 0 0 818576.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830289.5 0 0 0 0 0 1024908.9 624168.4 1903224.6 0 0 3362143.5 0 0 3785832.9 0 0 1083320.6 0 0 0 0 0 0 2782853.2 408367.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3138405.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1917758.2 0 0 1052203.5 3491565.2 0 0 0 0 0 0 0 2346496.2 0 0 0 0 2200101.5 0 0 563075.9 562111.3 0 934941.1 0 1013610.6 2441280.8 0 0 0 2127346 0 695730.7 0 0 0 0 0 0 0 0 0 0 0 0 0 5211819.6 2858418.1 0 0 1631739.9 1444496.2 0 0 0 0 0 0 0 0 0 0 0 0 3180972.5 0 0 0 3392954.7 0 0 3609917.9 0 2048460.9 0 0 0 0 1601188.8 0 2910799.4 2775719.8 0 0 0 1372858.1 0 1211383.6 0 0 0 0 0 0 0 0 0 188230.8 0 0 156325.3 0 632268.9 0 0 0 0 321.2798_285.1 - - - - - 321.2798 285.1 4 321.349_194.8 0 424494.5 307374.9 281305.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333821.3 312081.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268983.1 260048.6 567728.3 484555.9 312318.1 330625.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305860.8 306155.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278050 252209.4 528807.2 488231.1 302987.4 272850.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284386.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364933.8 348686.1 526307.5 555447.6 295710.8 277844.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274089.6 259799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334359.5 353486.2 417972.7 457990.3 296983.8 245485.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305035.2 297856.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300040.5 272921.5 500830.5 0 321.349_194.8 - - - - - 321.349 194.8 4 322.1769_168.9 0 0 0 0 511150 170387.3 215147.1 212866.2 112893.4 179494.3 245984.4 166864.1 1441494.6 169915.3 240967.7 239627.8 243769.2 607639 179901.3 176876 470425.7 123612.7 218029.9 114545.8 117199.5 0 0 120565.1 180465.2 269662.6 1337050 151411.7 156308.8 249139.5 428448.8 196268.1 145859.3 150048 120829.8 1233037.7 133532.7 171360.6 245508.2 217168.6 191774.9 251268.9 280523.6 99919.4 0 0 0 0 0 387352.8 139591.8 214178.8 113244.7 81821.8 82589.6 230394.9 232669 236013.3 283769.7 213022.5 108519.4 304868.5 0 110278.1 121811.3 187053.8 374300.7 523944.4 201292.6 0 0 0 189498.6 0 260816.5 259304.9 305703.1 170840.1 290071.2 162198.2 590658.4 182687.8 429346.5 168823.5 590984.8 214357.8 183731.5 257892.7 211001.1 0 259999.4 208647.6 1910398.6 0 0 0 0 0 0 167563 335253.9 420051 59736 1497616.7 435979.7 234564 83478 0 145652.6 421271.1 134007.6 206077.9 478030.3 192298.2 958155.6 145906.5 89516.4 170050.9 150435.7 0 184705.7 217732.5 599568.4 157684 96107.5 287798.3 134139.6 674431.4 573904.9 68221.4 127163.5 256646.4 157766.4 0 103513 140551.9 182312.7 107636.4 93294.3 534377.5 261762 89543.4 0 0 0 0 0 0 60571.1 169636.1 272139 35495.7 0 128076.4 0 805874 84927.9 233927.9 78398.7 845541.6 257031.4 592080.4 596886.7 798550.8 464262.9 35220.2 0 91607.2 54414.9 0 0 188278.9 967526 54131.5 1148175 151864.3 501268.6 238769.3 96458.6 200095.4 432972.6 125968.4 635647.3 136424 0 402766 559234.6 338399.4 73466.6 52680.6 217095.3 250934.4 0 0 0 0 0 0 36191.4 0 38000.8 47056.2 261993.6 0 0 569987.4 247643.9 0 23484.1 100.3 405532.4 41897.4 999885.4 98720.4 169073.5 308065.1 1078885.9 372937.9 0 0 601456 161107.2 353536.6 29355.6 581442.2 71819.7 299141.6 0 0 454830.6 0 179810.9 82313.5 373439.2 297165.6 759780 89375 511817 1025068.9 0 0 0 0 322.1769_168.9 C02838;C08920 L-Octanoylcarnitine;Abrusoside A M+Cl;M-2H Multiple InChIKey=CXTATJFJDMJMIY-CYBMUJFWSA-N;NA 322.1769 168.9 4;4 322.21_215.1 1586584 868178.3 894874.8 526733.8 2134873.5 4553331.5 647034 940236.6 1178158 2786974.6 1906637.8 1220534.3 2460865.2 1500896.3 2264383.8 2423784.6 2467066 3702528.7 2459657 5793291.1 6754390.7 2449120.9 1002975.7 2274605.1 3883226.6 1840674.4 1731697.1 2692884.5 3034949.5 3602459.5 3323922.1 1705784.1 4893297 4216664.5 1791435.7 2892369.9 3477301.2 3337411.7 412697.8 3060193.5 489463 2188379 5389473.4 3227924.6 2811113.4 1320572.1 4149587.6 1293115.7 1603959.7 1191679.1 1197783.1 1122583.7 2299141 1911736.6 949550.6 2298934.4 5165807.4 4563395.1 1775186.7 3232727.9 2943081.7 3392824.5 1495624.2 3539754.3 2372713.2 4654761.4 145875.3 1891216.8 3859978.4 5495168.6 3019245.2 4340538.2 1732468.1 3717879.5 1783101.9 1756973.7 390693.7 1369200.4 3043432.7 4579967.6 2188854.9 2903498.9 2459240.3 1585851.1 1677860 0 2292683.8 341896.5 2972890.5 2867116.8 718103 2237721.4 3677894.9 1760097.3 2877281 2268543.3 6037246.5 1679099.2 1483934.4 656608.5 1098741.5 1812013.3 1663036.4 1114888.6 8068185.1 2500188 3530361.5 2403019 5402552.5 4392761.3 1519268.1 1170904.6 2571150 2164275.2 5105525.9 1510735.4 4224390.4 1902329 3302205.3 2450736.1 491595.3 2971127.7 2508037.6 2004837 4091108.6 3419879.8 2091930.4 1616507.5 2170156.3 2788334.1 888269.9 5480570 3268979.1 2359806.9 1618279.1 1669914.3 2100848.8 0 2925823.4 3469182.3 1228339.7 2222972.4 622077.5 657984.4 2513158.8 3329702.1 1729628.9 1975140.1 1047542.7 2079861.6 1123810.9 599594.7 1161937.2 1379992.3 5762250.2 1589772.2 2924465.5 2656727.5 2326678.9 4614827.6 1896616.1 799714.8 2409358.9 6164600.8 1642398.5 3836297.6 4380276.8 4824121 1426848.2 2617188.4 4012597.3 1219614.4 1682785.1 2031301.3 1074451.8 1042387.2 5031579.2 1917093.4 3751274.6 1630005.6 1984174.6 1252377.1 2374905.5 3605082.2 3204521.7 2019641.6 938012.4 1540962.5 772861.6 2849141.7 0 1935418.9 3507533.2 4864546.3 2751447.2 1086916 1917906.8 2271348.8 775774.1 955601.9 1767536.4 1909729.6 3171776.1 4839900.9 1816080 1332840 3721142.3 1217769.2 1448147.4 5140225.9 1627454.5 1855036 2944341.9 1381305.8 3227616.9 2298745 7653074.6 1956950.4 3929310.5 1937152.6 3398717.8 3242773.1 694422.1 2079143.3 4303729.2 2016797.5 1834025.7 1571805 4659205.3 899565.9 3035054.3 1634387.9 2394617.4 3087387.6 0 2516288.4 591864.1 1664262.1 3448527.7 3503003.5 1923584.8 3071026.1 1418447.4 1854081.8 1081766.2 605079.7 1455384.9 322.21_215.1 - - - - - 322.21 215.1 4 322.2371_187.7 0 770646.4 629545.2 676541.9 0 0 0 0 0 0 336735.8 0 0 0 0 0 0 0 307570 0 0 0 0 239968.2 0 728457.5 735057.8 0 0 367710.6 0 0 320954.5 0 0 296014.3 188082.3 0 0 0 0 0 0 0 0 0 0 0 575287.7 540831.8 961739.1 676802.3 753021.6 648922 0 0 0 0 0 0 0 105606.5 0 0 0 0 0 0 0 0 211356.3 0 0 0 717307.5 667218.3 0 0 0 0 154754.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535863.1 591088 678717.3 705428.3 668510.6 782306.4 0 0 0 0 0 0 0 0 0 0 0 0 0 222411.8 285955.3 0 0 0 255535.7 0 0 0 0 0 0 172701.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753736.1 647187.7 668723.1 729661.3 656971 619603.2 0 284154.7 0 0 0 0 0 0 0 0 226691.7 0 372616.3 0 0 0 197453.7 0 0 0 0 619308.7 454032.2 207403.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661125.6 757063.2 785420.9 589074.1 520777.4 407688.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 487257.2 620619.8 0 0 234081.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516911.7 439704.6 761086.9 0 322.2371_187.7 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 322.2371 187.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 322.2465_192.2 180537.1 16511343.6 11503094.3 11623270.6 359062 282954 485307.4 300859.1 331051.8 4223075.4 5252401.4 65891.9 94362.1 11543.3 381364.4 211466.2 208632.4 537068.3 4951034.1 640257.9 669797.2 449471.3 367792 3770276.4 391362.7 13097519.3 12819577.7 818588.1 464255.4 5239072.6 330775.5 482607.7 3628974 310921.3 554062.1 3568045.8 3873202.3 58246 64280.7 449833.7 0 181755.3 751849.8 313251.5 437099.7 175649.8 413710.4 214416.7 11681371.1 11405917 20740760.1 18333079 12846078.5 12471537.3 1053490.3 332042 923876.2 904425.6 498764.4 592707.3 668620 4299417.6 232692.3 1449905.3 524356.3 829075 456077.5 372562.9 700321.2 670160 4204118.4 805635.3 559266.3 651125.1 12887985.8 12939138.6 273699.2 909826.1 1000659.1 1658693.9 1534497.2 714444.4 720268.5 451236.7 310342.1 318025.7 486272.5 421255.7 854199.8 531006.1 480695.9 1615713 580789.8 432632.5 844773.4 742874.8 1202514.8 12159232.1 11551530 18567226.2 18208759.3 12186644.4 12310921.3 440179.3 658618.4 353633.2 1277105.6 576121.4 920448.8 892091.9 659882.7 404390.2 857211.2 462309.1 3007478.8 321572.8 2832795 4338556.4 782189.6 584079 307162.7 4725102.1 790566.1 12649809 748666.3 873373.2 999788.7 532002.5 1677572.2 466169.8 376095.7 1805749.2 1490582.2 657684.4 475742 1219476.5 1337103.8 0 372308.1 749845.3 641010.1 858529.7 268385.2 270960.6 893979.2 500212.3 14706820.6 14306830.1 18191578.6 17659527.1 12079375.6 11134911.1 425181.5 1647484.6 1042394.2 590109.5 585610.6 489081.8 512310.9 760094.2 617034.1 654227.5 2206647.9 818991.2 2711885.1 1479332.9 768239 1085733.4 1387420.7 520255.9 529768.3 427160.4 401478.8 12023932 11760789 1647799 3004760.3 443830.4 1072969.3 815190.7 824192.7 646826.9 665108.8 745353.4 877863 700769.7 645088.5 529296.3 533486.9 979824.4 328088.8 518274.4 898967.9 1260357.6 869946.2 490847.7 15498124.2 14987996.7 17991832.7 17921009.2 12046744.7 12167759.7 806195.3 700975.5 496845.3 548691.7 681568.2 485779.9 509335.8 2013739.4 514856.6 601599.5 780509.5 671856 574135 612676.7 1712788.4 568798.8 478889.2 698623.7 827551.6 766210.8 11807450.3 11544284 729482.6 750220.1 2623795.3 509288.5 545964.4 777616.5 666283 1677385.3 471212 545971.4 0 776170.1 305702.7 975947 3334096 759047.5 432439.6 1004831 540614 12252270.5 11841257.9 18922530 640049.7 322.2465_192.2 - - - - - 322.2465 192.2 4 322.7392_28.7 1649041.7 2100935.5 4610200.6 4727919.5 2719932.1 1425258 3429773.6 2911150 3621972.2 3856697.2 4705207.8 1084365 3280232.3 3038468.3 2854917.4 6605753.4 1689371 1767494.9 2103307.7 3953034.8 2700810.1 2579397.6 2410198.8 4149941.5 3172749.1 4542298 4652361.4 3722495.5 979820.2 4522945.5 2973662.5 11309125.7 2303168.8 3093047.9 7290066.7 1593150.1 2425058.6 3841720.8 1414649.9 5151441.8 3464274.8 12545148 2985197.5 3958465.8 3729145.1 1900274.9 841481.9 2912710.4 3148403.2 3533162 1928075 1357462.8 1861447.1 1924857.1 1879550.8 931582.5 1327492.9 1450325 2673668.9 2556866.3 2412132.1 6385869.9 2895214.1 6810993 4429776.7 5372734.8 0 3716631.4 5756887.1 1854995.3 9280955.8 4800836.7 10029269.8 7387546 3235291 2881823.1 2499692.2 3013402.1 3497241 2950413 3064326.1 806563.8 2336060.3 3252134.5 1029061.2 1323217.9 4200001.4 7501912.3 4790531.7 3080960.6 4456279.8 5398676.7 76072.7 2610735.5 2404093.7 1804098.5 4492724.3 4620888.8 3614758.1 2081622.8 3115627.4 3233300.6 3839598.3 12920497.7 2174878.9 2149419.4 2163914.8 3076453.2 4253477.5 2309815.8 4270666.2 3901824.5 3101882.4 3711675.7 10354251.7 3053990.2 2277849.3 2085410.6 3852142.5 1722468.4 2735423 2597702.2 2435356.4 3851193.5 2214391.9 4265467 3602262.5 6529634.3 2324245.1 2088944.7 3105967.2 8794071.6 8874465.8 2185323.5 2946158.6 3841319.4 4590611.3 6198394.5 2823229.8 2338055.8 2815498.1 2747607.7 2873731.2 1407834.3 1556452.9 2300877.2 2743164.5 3095067.2 1967523.9 316575.3 2770649.5 4072979 4271067 1334127.5 0 3706017.9 2208098.9 1503260.5 1500374.6 2863325.3 3266272.3 5551403.8 8233724.8 3533836.9 4957857.8 0 4161056.8 1691686.6 2299795.8 2298566.4 1364073.2 4075661.5 5889305.9 1404859.9 1730090.7 2949026.5 4941302.5 1549840.2 4730254.5 9471398.1 6558297.6 2100484 2067542.1 3394968.2 2969274.6 4135610.8 4922296.9 3922479.6 9656173.4 3353975.9 4243805.4 3398995.5 3146412.9 130463.6 2398626 7120083 2716210.9 1072590.3 1133339.5 2221650.6 3399428.9 3618232.8 2247115.5 13444418.2 7576029.7 3527617.6 3652801.3 651476.1 3270730.1 3928825.1 3776540.6 5496828.7 2532659.9 3240466.7 3795793.6 3949338.3 4749662.3 5484742.1 2595532 4437755 2511354.3 4186051.8 2889906.3 3173069.5 3246053.9 1263226.3 4448236.3 841125.4 8513112.2 2302583.1 0 999015.8 5694646.9 3176600.2 559092.1 1223752 2802116.3 0 3576475.3 3823193.3 4410248.1 1874561.9 0 2328010 2324467.5 1490471.6 1235393.9 322.7392_28.7 - - - - - 322.7392 28.7 4 322.8275_83.9 0 0 387799.5 0 426710.3 453822.7 0 0 0 0 0 0 0 0 589038.9 0 443162.8 0 0 0 0 0 467252.8 607558.6 270464.4 0 0 563571 0 0 0 0 0 0 0 0 711024.8 417944.8 0 0 326728.3 306490 92331.4 248849.4 0 373721.6 0 0 252105.9 0 503959 152448.6 0 112695.4 466008.3 0 0 0 449451.2 0 0 634583.4 595550.8 0 0 0 0 0 0 573608.9 447716.1 528592.8 276999.6 315236.8 0 0 414214.5 0 0 446530.5 0 174602.3 520508 0 0 0 0 282386.3 0 596307 0 0 544545.7 427668.2 0 480237.8 0 0 0 0 0 279257.1 0 516263.5 276457.3 406938 0 516911.5 669173.3 608943.9 0 313753 500854.9 0 401003.9 0 218527.8 0 424667.9 0 0 0 413237.7 0 562372.7 0 0 468093.1 0 0 532877.8 0 0 0 0 0 508873.7 0 577640.8 0 0 0 0 430309.2 0 0 234917.1 163431.5 280562.5 0 0 0 0 0 0 0 661881.9 0 0 0 0 0 619945.8 342022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424370.7 429841 517809.7 0 0 0 422926.9 375941.3 0 243451.8 338710.5 0 371284.4 0 0 224134.3 0 0 0 0 0 0 0 470639.1 0 240757.1 435102 0 0 241026.7 0 0 0 354873.3 175476 0 0 401311.3 175948.2 0 0 0 454400.1 0 498092.1 0 349848.4 0 361902.1 720953 590656.1 0 0 540551.1 541420.5 0 339753.1 0 400928.4 464080.8 391421.2 0 0 0 308778.9 322.8275_83.9 C06988;C07075;C15214;C18738 beta-123456-Hexachlorocyclohexane;beta-Hexachlorocyclohexane;beta-BHC;beta-Lindane;Lindane;gamma-Hexachlorocyclohexane;123456-Hexachlorocyclohexane;Benzene hexachloride;gamma-BHC;alpha-Hexachlorocyclohexane;alpha-HCH;1alpha2alpha3beta4alpha5beta6beta-Hexachlorocyclohexane;alpha-Lindane;BHC;123456-Hexachlorocyclohexane M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=KDBWUCIHUALFON-UHFFFAOYSA-N;InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRSA-N;NA;NA 322.8275 83.9 4;4;4;4 322.8557_24.3 4239149 11128005 3637197.5 4189094.1 3250421.4 4591705.1 3057642 3154705.5 2583609.4 1612234.3 0 4767879.6 2876164.3 0 3042157.1 1938232.7 4725253.3 4720826.1 1099152.8 2527240.9 1241310.5 1331443.8 4296810.4 4165462.1 2413011.4 4005705.5 1752655.8 3954789 2117004.8 1097815.9 249863.5 4521546.5 0 0 295007.6 2898890 1366545.2 3637580.7 1302712.7 2545680.7 657234 3531342.9 4885241.5 4067677.8 0 6561591.3 3045315.9 3940237.2 3340689.8 1973410.9 9918630.9 13306164.4 6727908.4 5683244.5 3632232.6 2869965.5 1465706.6 1358643.8 1975045.7 4192200.1 4285819.4 3991736.9 6435817.9 2247176.9 2326101.9 2388534 1184743.1 3719939.1 2615361.4 3394232.6 2613222.4 2250414.6 3582581 1693298.1 4541561.7 5341955.8 4370902.5 1647912.1 3914603.6 4184450.4 2804975.9 2955524.5 2609635.5 1678385.6 0 1939613.9 1998660.7 3496901.6 4299337.4 2849180 2342095.5 2446411.2 2190432.2 2819932.9 1963751.7 880967.2 624094.9 3016289.5 3284819.9 9122586.8 10096373 4069392.9 3428696.6 3569455.9 3440172.4 3704867.8 2572655.5 4453275.8 3594704.3 2519477.8 2808698.1 2745854 3260077.7 2511929.1 2713335.1 0 2993127.9 4215826.9 3082433 1737138 2150317.2 2466471.8 2756906.1 3514940.3 2443654 3225004 5256061.4 1980199.6 1963651 1538959.1 2169078.6 1640249.2 2471262 3227534.9 3674368.2 1780871.2 2006048.2 0 1672127.6 2445419.8 2558128.5 1407112.9 2243043.1 1878264.9 3457985.4 4483937.6 5968798.7 7235899.6 14115805.8 9490198 3008876.5 0 4019172.3 1584183.6 3530699.8 1869988.1 2937468.7 1134456.8 2573102.1 2449932.6 0 4631530.7 4391293.6 4415002.8 2690351.2 1339188.5 5164204.9 0 0 693783.6 0 1266875.7 0 5933846.6 1373351.7 688953.3 589441.1 3103674.4 1100294.2 0 1197018.2 0 2743602.9 2080495.5 3458901.8 2332234.3 0 8399784.6 2236572.2 2606641.9 2716520.8 2083686.4 4395840.3 5128262.1 3532007.3 0 5518623.6 6047300.4 8135455.9 7850327.4 2841204.8 1904374.8 3480774.4 5087307.8 1137228.7 1271775.4 3752319.5 511533.7 110230 1817900.2 5575573.1 2480547.3 843548 2538313.2 1188770.7 4543961.1 3129729.4 2710642.9 5260210.4 1726851.2 4427430.6 1508019.5 4575730.2 1419996.5 6102808.5 3171008 4219827.5 5813827.3 2624759.5 8410737.4 2765286.6 8454469.2 3149243.5 0 0 2784779.9 6267928.1 1410483.8 2788582.8 1348901.9 3220394.2 2414901.2 3867643.3 1869999.3 1868926.8 6874474.4 5382383.6 322.8557_24.3 C18450 Propineb M+Cl Unique NA 322.8557 24.3 4 322.893_31.9 17706628.5 44283373.7 41248317.9 46267966.7 20035235.5 19396206.6 15844209.6 17566438.2 18971551.2 23653614.7 18480150.9 19031180.6 20609731.7 16806936.1 15509713.5 15299830.4 20102233.9 18618473.4 13943153.7 16369065.9 16859373.3 19007786 16362084.5 17340312 18031171.5 45243419.4 43739185.2 28945067.6 21344559.7 18388435.1 19112555.8 19184846.7 21407417.7 16375256.5 11384129.1 18759390.2 15889782.9 18966734.4 19960046.5 18218180.8 11945136.5 17905086.6 18920228.4 17964749.3 19765492.5 18753863.3 19885593.3 22259156.4 45964143.1 45823659.2 44884739.9 43882591.7 40019498.9 35465181.1 17267129.1 16960200.2 19871533.7 20862373.4 15224301.4 17198081.8 19141047.6 16798068.9 20008092.2 18593401.3 16947704.8 21570462.7 19552495.8 20385956 14651872.1 16276468 13939427.3 23949947 17303854.1 13111769.9 36345906.5 42914253.6 16308197 17921441.6 18976590.8 16048694.5 19467705.3 14128302.1 14975580.7 18611944.3 16208547.9 21602750.8 18237823.9 14836607.4 18947172.3 28033985 15481860.3 17195402.2 37358346 14190539.8 23207913 18733251.6 19978905 45004264.9 48907731.5 45956512.2 48145935.9 45707721.6 45894804.6 20124054.3 22003077.1 21420104.7 18500643 21731965.6 21438235.8 15937963.6 16732723.3 20008367.5 17750378 19479798.2 17507642.6 20395980.5 19807560.8 18838397.3 22946650.1 24764964.2 21897837.5 20217317.4 20330041.1 50320573.4 19365444.4 24218623.8 12474065.8 20791837.4 17793506 17352280.8 20410626.8 27606898.3 21163167.1 19176103.9 23400938.4 16216981.6 19601402.9 2074979.9 17921933 17167626.3 19032214.1 16431830.1 23740285.4 18963352.8 21488943.3 12911641.9 33696738.1 39481927.3 38440953.5 48026417.2 43749319 53336509.8 21735520.7 20478516.4 11892920.1 18076964.3 20870483.2 19384337 26612859.8 19529335.8 18121193.6 19096320.6 21480101.2 18285144.7 17033325.2 11495613.7 18457532.7 20153219.2 21924411 17554195.5 17551476.1 16142080.8 18791972.6 43890187.1 48620149.1 17090964.9 15756308 14143897.4 17714407.1 19498599.9 20291937.8 19084086.4 19082584.2 16841369 21788717 18647571.8 18239453.5 18513178.2 18213374.6 19360755.6 18323838.5 18780074 18745546.1 20582920.1 17157949.7 16841235 36586665.8 24994192.6 49207771.5 40753108.8 41873037.5 40135982.5 16253307.5 16127346.6 16987387.8 16842291.7 15787120.3 17164086.9 18981969.1 17327721.6 20179451 17157452.4 29114141.3 16869034.7 20354696.7 16924607.3 17081154.4 16199188.5 22105456.1 18179175 17203495.4 18092284.3 38808236 37143111 19112165.4 18072925.9 16463869.6 17615616.4 18363463.6 18586561.9 17478500.9 32265293.2 17873274.3 18500042.6 5527329 19209315.6 22786344 18176698.3 20618528.8 20543453.4 17389715 17133579.8 17637598.3 47768257 46927699.9 52589601.5 17749709.5 322.893_31.9 - - - - - 322.893 31.9 4 322.9043_43.4 0 0 0 0 844491.6 1015732.3 0 0 0 0 0 0 0 0 0 1936220.6 0 0 2601255 0 2347353.1 0 824897.5 0 1376053.6 0 0 594274.9 0 0 0 0 0 0 0 0 0 1176192.8 0 1123443.7 0 1992409.1 1442530.9 1811852 0 1808005.4 2446915.7 0 0 0 0 0 0 0 977611.1 953670.1 0 735150.3 1848074.7 1741632 1161709.3 1847777.2 1413903.2 0 1751828.5 0 0 0 2743996.8 2159303.3 1391462.4 1371866.9 1430360.2 3087169.1 0 0 885524.8 1441516.9 1147009.9 1868132.5 0 2145631 2340287.6 0 0 0 0 1396953.1 1606596.4 1103611.1 0 0 826609.7 1303570.3 0 0 3585027.6 0 0 0 0 0 0 1842170.9 1947592.6 0 0 2167606 1368020.1 2020564.2 1106510.3 0 2125886.1 1644160.8 3003005.5 2179598.3 1297840.1 1196414 789445 0 0 0 955350.8 0 0 0 0 0 1119643.4 2794375.3 1664347.5 0 0 1502653.3 0 0 1257443.9 578058.5 2976376.5 995203.5 0 1908932.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1128308.4 0 394426.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1736741.8 2263348.9 0 0 0 0 0 0 0 0 0 0 1618608.5 0 1368772 2338390 0 0 1777481.5 2090664.7 0 0 0 0 0 0 1417978.9 1522615.8 992152.9 0 722201.2 1290785.4 1775318.5 0 2164480.5 2294954.3 0 2826477 1226861.4 1219813.4 2872825.3 2050179.2 2354568.1 1621650.3 0 3185608.8 0 0 0 1958715.4 1480072.4 1854449.6 1558084.2 1427954.8 0 495382.5 1697432.2 1911435.2 361636.9 631575.4 1021829.7 0 0 0 2058105.4 1163190.1 0 0 0 0 2098844.8 322.9043_43.4 - - - - - 322.9043 43.4 4 322.9317_23.7 0 0 4153368.6 0 5205986.3 3559722.4 6289857 0 0 0 0 3319331.2 0 0 3093157.9 0 0 0 0 0 0 0 2099338.2 3043415.1 3882547.8 0 0 3238765.5 0 0 0 3616904.7 0 0 0 0 0 5328780.3 0 2304669.1 0 2825154.6 2581152.9 4359681.7 0 3911718.9 0 0 0 0 0 0 0 964973.2 4554663.5 5401971.9 2844867.2 2304678.3 0 3371669.9 4106117.1 2179996.6 5720668.9 0 4916016 0 3573939.4 4069615.5 4292518.8 3271052.2 4512068.9 2963145.6 2483530.9 5369102.1 0 3631453.1 3716166.9 0 3306199.1 2936183.7 0 3502009.6 3371403.1 0 0 2747080.6 0 3577214.6 3458751.3 6490423.7 0 0 3420143.2 4455663.9 0 2757986.3 3843910.3 0 0 0 0 2186090.4 0 4172130.1 5577419.1 0 3925417.7 0 5359309.2 3663891.8 4216177.9 0 0 4033558.1 0 3180060.7 3719049.4 4787836.3 2652165.4 0 0 3615692.8 3704582 0 3271857.2 0 1677219.8 3246668.7 0 3093683.9 0 0 2850398.6 0 2248733.3 0 3196768.1 1152893.3 3706793 3306447.6 2886575.6 3061642.6 0 0 5408535.4 3613815.9 0 5913416.9 0 0 0 0 0 0 0 0 3543341.6 0 0 0 0 0 4178375.6 5459281.3 0 0 4134419.1 0 0 2242953.8 0 4029227.3 0 0 0 0 3416686.6 3493789.1 0 3638482.5 0 0 0 0 0 0 0 4066345.1 0 0 0 0 0 0 0 0 0 1208939 0 0 1400002.8 0 1933821.6 3144566.5 3949746.6 3255526.9 4014429 4330090.6 4220229.8 3956170.2 5028807.4 3946652.2 0 0 4540981.3 3876695.1 0 0 5630199.3 4439492.1 4871256.2 0 0 0 1342012.5 0 3398943.4 4962548.9 4485960.3 3787590.1 0 2280242.5 2587703.7 0 2185286 2546772.3 4278304 0 0 0 3979664.3 3948630.1 0 0 0 0 0 322.9317_23.7 C19024 Chlorfenson M+Na-2H Unique NA 322.9317 23.7 4 322.9817_25.1 0 0 0 0 0 0 0 0 0 0 0 0 0 2172874.8 0 0 0 972950 0 0 0 0 0 2617300.3 1680154.3 0 931478.3 0 1032605.7 0 0 0 974009.5 0 3995199.3 1528353.8 1471482.7 1714544.4 2470219.8 1250379.9 0 0 0 0 0 0 0 1819215.8 880952.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3153331.2 0 0 637279.8 0 2257158.3 0 0 0 0 0 0 0 0 0 0 0 1015168.4 0 2648886.6 0 0 0 0 0 0 0 0 706713.5 0 0 0 1969485.4 0 0 0 0 0 0 0 0 0 0 0 2327413 2483863.9 0 682766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987339.8 0 0 0 0 0 0 0 0 3380834.2 0 0 1978020.6 0 0 0 0 0 1261386.9 0 0 0 0 3658271.7 958987.4 0 1382437.3 0 0 0 1290907.5 0 0 0 1299016.3 0 0 0 0 1529061.3 0 1149667.5 1736562.7 0 0 0 1182011.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2318227.5 0 1966263.6 0 0 0 2386938.7 2789052.2 0 0 1385780.4 0 0 0 0 2012108.2 0 0 0 0 0 0 0 1160926.6 0 0 799650.8 0 1106757.5 3139113.6 0 0 862961.6 0 0 0 0 0 0 0 0 0 0 322.9817_25.1 C10788 Ellagic acid M+Na-2H Unique InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N 322.9817 25.1 4 322.9887_24 2372116.6 4213090 2791284 1813393.8 3744673.9 5318268.7 3376449.2 5608037.7 4837970.2 4247006.7 2571540.6 5369122.4 4639497.8 4398951.2 3550412.5 2940445.7 4109168.4 4784085.1 3029799.4 2425413.8 3819999 3492306.8 3708234.7 3202516.7 5463837.6 3586622.1 1844782.6 4299355.7 3416605.3 4836806.5 3520888.7 7187629.6 3642243.4 4477950 13682534.7 3838112.6 3269931.7 4494763 5258491.1 6322274.6 2191427.1 5171141.7 3476189.9 2820417.8 4343890.2 4435937 2667032.1 4551271.8 3994492 5134976.7 4240609.4 2227569.5 2656512.2 2665914.7 5223581.7 9932937.3 3647204.4 3864697.6 3579481.9 4371644.9 6529729.7 3906591.4 7141128.9 4562740.9 5841437.8 3447684.5 10863282.3 3518174.8 5475904.4 3990651.1 3763853.9 3496088.6 2850742.7 3993335.4 1819777.5 2256638.5 3146363.6 3390503.3 3005922.5 3053066.3 3219075.5 2644992 4024606.6 3317195 3982803.7 6877551 4306041.9 3164455 4511413.4 4318023 4449541.6 4602900.8 2985246.3 2862248.7 4136192 3554754.4 2765973.9 3477976.6 3155047.3 6465152.7 3740635.6 1596846.3 2280325 7394370.9 0 2539351.3 6707223.9 2987603.9 2517396.3 3044773.6 3632192.7 4289589 4333655.8 4496242 0 6566300.6 7202119.7 3740973.3 4206929.6 1806060 3945480.5 4187328.6 3421370.3 3700627 4793289.3 2531929.6 6059522.6 2832017.6 2334933.7 3720529.1 4307883.2 3398383.2 5319580.1 5801638.9 2837815.7 7497372.2 5831510.2 0 0 3940483.1 4728709.9 8962162.6 3530546.2 2641297.4 5235534.9 3017212.9 2008671.7 5662345.9 1721382.6 3236213.4 4322859.3 1272901.2 4736448.1 7537944.6 4252997.8 4327926.3 3014045 2550296 2398468 3298669 2876824.9 7900598.1 2097931.4 5238685.4 4895492.3 5638323.1 3791599.7 2542356.8 0 2622107.8 3786218.6 7488568.1 3938320.5 2936253.3 1512411.4 2091543.1 2096430.1 3558815.2 5432600.3 8063965 4888922.9 4274628 2906232.7 3024080.7 7653795.3 4028810 4975779.6 7175820 3975802 3623265 4116039.7 3836206.9 5182905.5 6493922.7 4183379.5 7141019.4 2239810 2854943.8 3358890.3 5003317 2113703.8 3880011.4 3151250.6 6005869 3730358.6 2867717.2 4717495.8 4089961.4 4041178.3 5408803.7 7854186.3 0 1060096.9 4715582.8 3290481.1 3143720.4 5369505.7 4548348.7 0 4686542.3 2583598.9 3719074.3 2811998.8 0 3735451.2 6481416.1 2575267.1 3301601 3633476.3 4027479.8 3413709.9 2948845.7 12301119.8 5678388.5 2837526.3 4396121.5 4568015.2 5162611.6 0 4056958.5 4312990.9 3935236.3 3509908.8 3030981.5 3546890.7 2329444.5 4310322.3 322.9887_24 C18576 Clofentezine M+Na-2H Unique NA 322.9887 24 4 323.1101_51.4 2946178.3 0 0 1583806.4 0 0 345505.1 218770.9 0 1200259.5 0 0 525653.7 0 0 0 0 253903.9 0 332592.7 373862.2 0 224748.6 0 0 1325145.1 2592259.7 229964.7 0 0 0 0 243358 327234.3 0 0 0 320054.1 0 0 0 0 460494.7 0 0 338364.7 0 0 1833875.5 0 0 0 0 1872091.1 411289.3 0 0 0 0 0 0 418604.2 0 66689.9 466411.4 201497.4 0 0 0 312305.9 0 0 0 476555.7 1629839.6 2142756.3 0 2453.1 439228.9 0 1034993.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568263.5 1508771.5 2089426.2 490114.4 0 1099673.3 2033544.7 0 0 0 0 0 287158.8 0 0 0 0 0 0 95169.3 265080.6 0 0 0 0 0 0 709273.4 0 0 0 0 0 0 0 0 0 182118.6 0 0 0 0 0 0 0 260673.5 0 0 0 230642.8 2099061.8 2056165.8 0 0 1192549 2279051.7 0 0 0 0 0 0 0 0 274269.5 0 0 0 0 0 0 168967 385569.7 0 0 0 0 1597968.3 1718424.7 0 0 0 494796.3 0 0 0 0 0 0 0 0 0 0 116149.1 0 144903.8 0 0 0 0 0 169413.6 0 0 1766380 0 0 0 0 0 743395.9 0 0 329647.2 0 0 222332.5 0 123475.4 0 535967.5 0 0 0 0 0 0 0 285261 0 362994.2 0 0 0 0 0 0 0 0 0 0 0 226308.7 0 0 0 0 2051916.2 1849018 0 0 323.1101_51.4 C06806;C13778;C13820 Acetohexamide;HMR1556;Chromanol 293B M-H;M-H;M-H Multiple InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N;NA;NA 323.1101 51.4 3;3;3 323.1165_224.3 828359.9 436599 1097630.7 633043.2 634347.6 751734.4 0 0 0 1692240.8 794110.1 0 847305.2 208060.1 0 0 0 906277.1 0 1760161.2 3566770.7 0 0 0 738412.3 0 0 606189.1 802830.7 0 665152.6 0 2353825 1023555.9 0 934470.9 511012.3 0 0 1074254.5 0 576850.6 2585007.6 0 1166808.2 726583.5 0 461362.7 0 0 0 0 1192737.9 385692.1 858157.2 0 2045233.9 2809338.2 0 1076605.9 0 955523.7 0 214975 405046.2 1549653.9 248910.7 317977.2 1773576 1807824.1 0 1596142.1 559791.5 0 0 0 0 579278.7 0 1375867.8 0 527564.7 924675.9 0 388617 0 0 0 828108.1 0 0 516811.8 1026245.8 0 1082190.4 0 2626797 0 0 312421.4 0 0 471999.1 0 2994467.5 0 1110443.2 0 2223960.7 1512262.6 0 436961.6 0 0 0 0 1845904.2 1275861.6 0 473632.5 0 1340281.1 1140297.3 0 1242338 0 863023.2 0 0 351164.4 0 2446216.4 970125.6 0 351050.6 308393.9 421723.9 0 703178.9 0 0 447582.8 0 0 1088716.5 796205.3 0 0 306864.4 241317.6 0 0 0 0 0 327080.9 0 0 0 2058648.2 0 360599.1 0 1708135.4 0 0 0 1730340.9 0 1092302.4 0 223968.6 0 0 0 0 1955964.5 0 0 0 1244383 0 1342293.6 0 0 0 0 264063.6 0 1731273.5 0 0 1185231.3 0 0 114352.7 0 0 0 0 0 0 0 1228555.9 0 0 961564.5 0 513933 713584.2 0 1350803.9 801431.4 0 1154829 0 3891129.1 670245.6 723933 1104822 0 0 628720.1 0 1341694.9 0 0 0 0 0 0 0 0 721075.7 0 0 0 0 737949 0 0 0 0 0 0 436103.5 611087.9 323.1165_224.3 C11494;C11495;C17729 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate;Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate;Nicofetamide;N-(12-Diphenylethyl)nicotinamide M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA 323.1165 224.3 4;4;4 323.1492_74.7 10535282.5 76247763.4 228201688.2 225240530 8739797.9 9048761.5 0 0 10896583.3 9234498.2 0 9206209.9 0 8961174.2 0 0 0 0 0 0 9524887.5 0 8886007.8 9471521.8 9062049.4 249298635.3 250101685 8780626.3 9799011.4 0 0 0 0 8854259.8 9703809 0 9198135 0 0 0 9503776.1 9304850.8 9423434 0 0 9349460.6 0 0 228177620.7 224688092.3 75823999.5 68977299.4 243807344.7 237761539.5 0 0 4691985 4601749.6 0 5014545.1 0 0 0 4280983.8 0 4582130.3 0 4307522.7 0 0 0 0 4997150.5 4455203.4 229486732.4 228748583.7 4432470.6 4853424.6 0 0 0 0 4786164.2 4431285.6 5009870.2 0 0 0 5092798.3 0 0 4683543.9 4501755.1 0 0 0 4710542.6 208151255.9 197207405 58454931 53861545.3 198833328.4 191568608.3 2415032.5 0 0 0 2990049.5 0 0 0 0 0 0 0 0 0 0 2687911.7 2777852.3 0 0 0 191826532 3125502 0 0 0 0 0 0 0 0 2333744.7 0 2268067.6 0 2573713.6 2922004.4 0 2801461 2642700.4 0 2353991.2 0 2673989.9 258303245 253840383.6 63053504.1 42854392.5 172430485.8 167003637.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182179608.5 167316758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251184667.9 251490506.3 42921839.4 45652218.7 197886707.8 200793172.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190656864.7 191906312.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205973731.2 202013600.1 45044670.1 0 323.1492_74.7 C09560 Tetraneurin E;Ambrosanolide M-H Unique NA 323.1492 74.7 2 323.1692_165.3 0 625372.6 0 0 504028.8 652403 0 0 0 283989.9 0 0 1190835.9 551573.4 0 0 0 699914.3 0 481720.5 0 0 244570 0 0 0 0 0 428314.4 0 1181922.7 277184.6 0 0 0 467450.2 0 467701.6 0 0 0 0 0 0 615273.5 384232.8 0 0 335088.9 0 0 0 0 0 0 0 0 0 0 0 0 1100943.8 0 1832958.2 318046.7 137276.2 0 0 0 0 172575.4 3505527.4 0 0 0 0 225664.2 0 0 492300.1 562199.7 426628.5 0 737390.5 109165.2 0 0 0 513184.9 0 0 0 0 0 0 0 605181.6 0 0 255315.7 0 0 0 0 0 0 0 342854.6 0 0 0 0 0 383807.9 0 0 0 0 438131.8 0 0 0 0 0 0 356213.5 337011.1 0 0 0 0 288683 0 0 0 4863406.3 0 0 0 0 0 0 0 0 582770.7 406691.7 0 0 0 253696.7 0 0 0 0 0 1555660.5 0 0 0 0 0 208593.8 0 0 0 681511 0 0 0 0 437370 0 0 0 0 235937.1 0 0 0 334113 0 0 169670.2 0 0 0 417483.4 0 0 0 0 0 0 0 0 576594.2 1179898.5 0 0 0 0 0 0 0 0 0 0 0 0 0 502354.7 0 582063.4 0 0 0 0 253919.6 166233 81417.7 0 0 0 0 0 0 436228.1 184306.6 0 113402.8 0 0 0 0 0 0 135714.6 271066.1 0 0 0 0 551723.7 0 0 0 3333929.4 323.1692_165.3 C19147 Piperonyl sulfoxide M-H Unique NA 323.1692 165.3 3 323.1892_224.2 9182039.7 4099541.9 5226640.3 4521038.2 6297099.2 7399368.4 1926313.4 3890191.8 6481192.4 16088627.9 8569842.5 4865204 6351540.6 3806595.3 4859672.5 5062276.1 4928323.9 10352008.8 12666588.6 12637954.4 13084896.4 7707968 2450048 4599897.1 10628676.3 10624244.5 11159555.3 11065424.9 8600695.3 11259544.5 7709366.3 4548595.9 10597919.6 8471605.2 4244876.1 10758076.8 7090928.4 9796655.7 5222267.3 13286249.4 1563083.2 9283356.1 13230779.8 10777904 11949736.6 3958932.1 8485671.2 8260576.1 8232772.3 10454382.9 4184912.3 2746457.9 7408953.7 6165898.3 10685735.3 10006119.7 11236700.1 13092749 6259762.7 8535110 12371259.4 12935561.4 6945878.7 6856599.2 11940983.4 7689681.2 1675676.6 2105314.3 8444192.3 9411905.9 13228663.3 12170887.1 5008574.9 10087229.7 6867691.8 7603865.2 1428257.1 7748653.7 11940103.8 12214731.8 6833091.8 6988778.6 10888350.6 5173116.3 5354559.9 1296772.8 6912619.9 3672771.5 9562207.5 6472773.4 5574044.3 6624260.8 7935437.4 3409632 9579598.7 8876236.8 17211971.3 9341124.5 9482062.4 3484400.2 4550042.6 6199942.6 5923309.8 4587873.2 11660431.7 5257944.3 9250651.6 10383492.1 12905439.5 12431337.4 6642914.1 6343580.2 8705437.3 6018472.7 12488660.5 4848689.5 15317935.8 6372841 11478445.9 9323418.9 2548181.6 10370805.2 8296608.5 7753652.1 15930120.6 15292915.7 5938928.1 6045047.2 7123096.1 6561537.4 4238661.6 16069549.8 11445096.7 10030424.7 8506816.4 5798291.9 6832582.4 2590017.7 9593291.2 10343824.6 4290206.7 10883383.3 3918333.9 2426276.3 7310414.3 9677359.2 6515076.6 7925313.8 4510556.3 3638924.1 5452430.8 5595420.7 6765005.1 3791751.9 7979833.5 6256751.2 9404863.4 8259683.3 7584957.5 16321351.1 6707015.5 5201226.3 7476339.3 12315413.5 9332296.2 8310478.5 10236637.9 12674466 8790039.7 6243030 7433633.4 2586943.4 4919966.3 7419135.8 6798350.5 2697395.3 14015604.6 6048544.2 13807679.5 9938904.6 11863766.8 4286430.2 7031867.2 9614792.6 12903271.2 10492571.5 6355369.1 4569765.9 3079546.2 13786391.9 2196566.8 8318361.3 9100123.4 13024649.4 16999647.9 5448604.3 7467875.3 5254956.6 3372795.2 3254697.6 5575616.2 5356715.2 11774605.6 12157597.9 4496263.8 6904090.3 10360271.7 5688589.7 3223744.3 8474543.9 9655898.1 12089435.8 9715432.6 6739705.1 9304008.6 6365627.4 12951500.3 6388055.3 11996658.8 8008075.9 11291283.4 10731704 4929008.8 4485741.8 12266766.5 8908762.2 5214728 4640984.4 15876397.4 7134969.2 11948772.3 13885573.8 10531836.9 14307414.8 2747110.7 8998179.8 2065805.6 8686939.2 9220267.6 10487894.5 1873694 12777249.7 4306271 4895146.7 4861450 2967181.6 5027079.9 323.1892_224.2 C07529;C07887;C09865 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine M+Cl;M+Cl;M+Cl Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA 323.1892 224.2 4;4;4 323.1898_175 152921.8 1901368.8 794553.7 791346.9 1531777 574266.5 248372.8 178258.4 0 297024.2 549161.3 347167.8 266195 1527919.3 187454.3 223073.8 142759.5 471783.5 168488.5 385834.1 189055.4 393773.4 292424.1 559399.1 753623.2 420394.6 347204.2 165844.3 1203964.1 291675.8 194043.9 190651.7 172959.4 388575.4 278800.2 424722.8 311668.8 242730.3 210283.5 241827.1 437549.1 228108.4 265629.5 280547.8 361009.9 660658.6 168588 427616.7 379584.6 411247.9 498852.2 6537.1 484841 279486.9 988843.4 496210 147688.6 530932.6 380764.8 162388.4 439432.8 329918.9 782270.4 1086906.9 304034.5 25636 1533517 63097.8 554086.7 848938.3 399788.5 552973.9 592060.3 168005.2 280003.3 385930.5 644528.5 770053.1 536529.6 929461.5 91075.3 571344.8 1196448.7 242617.2 272482.4 60732.7 236979.9 774593.5 448167.6 0 0 66134.7 69401.8 184292.5 789818.5 758319.8 1205277.8 222912.6 345696 33018.1 268528.3 463232.8 449502.5 157104.4 632662.4 0 1182296.6 232157.6 129653.7 222956.2 0 141856.5 53596 471276.2 305968.1 570914.4 708767.7 162558.5 1603953.9 272145.3 119577.3 230482.2 194409.2 627236.5 1437430.2 917151.1 163645.6 265896.9 158780.6 174879.1 333112.6 216736.5 1030680.3 266993.9 917394.4 741795.4 1048505.3 229855.5 315017.5 244855.9 366284.9 500659.8 276270.1 258815.8 498111 217155.2 253179.1 363189.2 243546.3 221244.1 356934.1 403241 549350.4 195928.5 192001.4 672798.6 201787.9 252256.4 188001.8 805579.8 1910026.8 222703.3 284314.3 364229.8 214665 177699.3 274474.1 380253.7 338831 374934.7 306780 519291.2 1134604.5 278103.2 388200.9 197271.7 604774.7 326854.8 328775.4 452912.9 374610.4 376885.7 357400.4 338157.9 381086.9 296334.6 216957.7 425484.1 136112.5 313256.5 351624 483376.7 248568.7 229266.3 323988.8 224574.3 1845371 1264945.6 517653.1 946785.6 203708.7 207854.5 135216.5 996492.6 310541.4 163667.9 1116743.7 435982.7 159376.5 142521.8 334498.8 112466.5 682077.3 662703.2 181384.1 759295.5 773231.8 258241 1723076.2 336383.7 152004 601371.3 292088.7 233239.7 149869.3 377062.4 291844.2 365318.4 501421.1 127883.6 221716 280828.6 1149270.1 498983.2 376563.3 1015132.2 333991.3 247482.8 390686.8 219152.2 89429 420778 417705.6 428399.8 467908.9 250597.4 308606.7 323.1898_175 C07529;C07887;C09865 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine M+Cl;M+Cl;M+Cl Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA 323.1898 175 4;4;4 323.2214_238.7 135619636.9 97371813.4 125467376.7 124164256.4 108343296.1 129084459.1 88705891.9 102731291.4 112896666.8 280561477.5 168992936.8 58446292.6 127869655.5 86667842 122310080.3 165600260.3 70636250.4 85972609.2 80957087.8 295797345.9 478219159.6 119985408.1 75501073.4 115702756 80563246 179789823.5 116493741.9 120778873.8 175007561.8 147829334.2 115354976.2 113963971.7 388704562.9 137364566.3 85005380 223635581.8 137755016.2 131835624.4 79998206.1 170624387.4 53691651.5 154166950.4 348562918.8 148998448.8 140958132.2 93805745.6 160787711.9 121655982.4 130061241.2 78810925 106694298.5 45889528.6 169125500.7 122197057.1 172541130.3 91625127.9 139105438.2 100572516.2 116619995.8 189365549.6 80934706 119071353.5 76052032.7 89641390.4 86653566.4 312094994.4 28512508.3 68522770.3 267260670.9 206883480.7 213671915.2 311350660.2 83065127.9 270060502.8 154625284 118402594.7 19307912.8 106377552.8 234515777.8 269355525.4 195834024.5 145817860.8 217995522.3 60560701.4 71484201.1 40469123.4 145943877.5 47436144.3 167342507.3 136823099.2 91009398.6 115880896.9 138732452.5 141051146.8 189169119.2 194388326.9 359108189 111792206 131097863.1 68641459.3 77459384.5 98191068.6 119075349.1 75826415.5 332899224.5 116520049.4 172679464 116053350.8 270724309.9 183498916.6 100366527.8 112805705.3 237085819.7 131391749.5 328323660.2 67204740.3 302432624 153007657.7 165406554.2 153897731.6 16663285 207662103.9 170911524 133126248.6 178427553.4 268694060.6 137176763.7 128652416 153410617.4 109013831.7 60636841.1 328823028.8 203903740.7 189373304.8 97247110.9 79768953.5 59989173.3 42329414.5 159845061.7 228213618.9 76076693.9 102834755.8 17886734.5 26611293.9 169955043.9 220233214.9 160207218.7 122491067.8 95333625.2 26780935.6 153043892.6 149842248.6 119047407.2 53148963.3 233119782.7 107513771.9 191269499.3 119690351 86541050.3 180725839.5 74074933.6 90526088.9 113482040.9 309656063 167868391.5 186535482.9 233389033.2 226920629.2 125342517.8 147652614.2 141894747.1 18551461.6 37772038.7 177397075.7 157123899.1 69389757.6 313108709.4 63441488.1 293412017.7 119238763.9 171533488.8 54471423.6 117009663.3 230827580.2 272925823.6 70038375.8 92511563.1 83617246.9 66528828.3 185965233.8 24135057.4 51829127.6 255380979.1 282880463.5 233153933 42504392.6 192785318 123775494.3 103339357.6 82646252.7 103509267.6 132698255.9 146634672.3 211222755.5 110552057.5 34076992.2 202266944.2 116231702.3 82510948.8 152805429.3 172752712.4 262688868.2 204307787 75730064.9 189386977.6 129347844.3 525090637.2 112821985.4 87881737.6 161693341.9 233214751.1 177737645.4 94588395.7 119936077.1 250135881.3 168896254.3 75975145.2 76227282.6 181599489.8 93740103.6 239812745.6 145080475.6 136119736.3 106448834.8 54968306.7 160087804.6 37587818.1 148896460.1 154783248.1 202358277.5 35527438.9 209349450.9 79381497.9 126531969.5 124494365.2 86235770.5 57942286.1 323.2214_238.7 C15495 Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol M-H Unique NA 323.2214 238.7 2 323.2591_204.6 0 3973356.3 5392963.9 3854335.5 963226.1 2202327.4 2195249.4 1237089.6 0 2953998.4 3006325.1 804779.1 447766.2 397581.7 0 0 0 0 0 3783098.9 0 0 1007945.1 1725095.3 1007633.9 5169993.3 4382502 2203304.3 2381961.5 0 882371.8 0 4999498.9 0 1169951.8 2569564.6 1904306.9 0 0 0 0 1342401 2286138.2 0 2136281.9 996189.6 0 2366215.1 4005277.1 4176600 5707480.5 4953589 4855949.4 4640353.9 1437524.2 0 0 0 2093051.7 804417.3 0 2455674.4 0 1602855.1 0 2157270.8 3444481.2 1286358.4 1319686.9 1790421 0 0 1077246.9 0 4935694.4 4767222.4 1765628.9 1225627.8 0 1870979.8 0 1311513.9 0 0 0 2634980.9 0 2208697.2 989646.5 0 0 1309689.2 819110.7 998551.1 0 0 0 4085174.9 4235588.9 5948930.9 5722126.1 4257727.4 4187121.4 0 0 0 1690172.6 0 0 0 0 929905 0 0 0 0 2073164.9 1958084.2 0 1178112.9 0 2393490.6 965039.3 4586099.1 0 0 0 0 1857328.1 0 0 0 1349950.9 0 0 1267762.3 1150121.1 0 0 0 1379851.2 1359118.5 0 0 1624865.3 0 5109028.2 4540942.2 4203630.4 5561015 4357742.2 4148537.1 0 1029621.2 0 1404774.4 0 0 1194809.1 1335824.6 1630634.5 1527155.9 2017930.6 2131055.4 0 2801443.8 0 1942666.4 1837140.1 1269289.6 1693311.1 0 1454008.8 4730907.5 3991554.7 1673811.4 0 1621211.9 0 0 2195317.4 0 1934443.4 0 0 0 2342018 0 1256339.5 1560801.9 0 1201150.2 1741777.5 0 0 1111592.5 5720136.9 6112152.2 5362523.9 5051091.1 4645108.2 4636765.5 0 1846234.8 0 0 0 0 1427101.8 0 1420035.7 1826415.6 1712815.5 1373794.1 1224202.7 1700460.1 0 0 1015174.2 0 0 0 4199076.7 4476853.4 2279132.7 0 2429871.5 0 0 0 0 0 996336.8 1237384.4 0 0 0 0 2378844.1 1331197.8 890412.5 0 1494080 4610873.3 4409394 5297729.6 927736.8 323.2591_204.6 - - - - - 323.2591 204.6 4 323.2951_298.2 0 446908.9 1031364.4 846023.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1223570.7 1108936.7 0 0 0 0 0 1579197.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658803 1892405.6 693542.3 427671.7 1312189.9 1540547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166820.3 0 0 0 0 1743663.3 1717687.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1663120.6 1701017.3 583857 447811.1 1368751.3 1491085.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1652261.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2292334.4 2202397.4 0 353813.2 1746778.5 1723898.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465568.9 1245330.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821111.2 1900935.2 263194.8 66331.1 1628290.3 1465561.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1412482.9 1211692.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1600464.5 1465649.5 0 0 323.2951_298.2 C13860 1-O-Octadec-9-enyl glycerol;Selachyl alcohol M-H2O-H Unique NA 323.2951 298.2 4 323.3285_224.1 637151.8 454971.5 0 774087.4 470331.9 693627.7 0 461102.2 1088179.2 1788796.7 906603.6 530605.2 490482.2 321558.3 537777.2 662234.8 494799.5 646797 647738.6 1748690.8 2509073 0 285946.3 478897.3 778060.8 875706.4 937977.7 567784.3 916475.9 0 673597.6 609606.2 1990976.4 987959.6 484517.1 1060061.6 907465.3 578274.1 418913 891974.7 0 790031.5 1786858.5 973807 963390.6 445922.3 981104.7 478689.5 559022.6 555478.8 0 564355.1 938779.1 775091.3 822053.2 334152.9 1389977.3 1250933.9 401592.7 1211309.9 603885.3 917280.1 138678.2 280984.2 443496.9 1670483.1 210744.7 335181.5 0 1697146.1 874457 1684765.5 445976.8 1522090 803798.5 1010072.2 0 331338.9 1124073.3 1382942.8 880547.3 580989.3 1034074.5 429322.3 325478.2 77166.3 606418.3 0 1017673.2 855932 420259.8 654324.6 748384 646272.1 847071.7 858878.4 1790112.3 683584.9 733024.3 0 0 0 0 245214.9 1987281.4 621698 866879.3 506150.1 1803265.7 1067050 325127.8 463550.7 1067398.2 527799.3 1891124.6 127607 1550098.1 674811 633386.7 827375.8 0 1069410.2 828610.9 1109091.3 1121462.9 1335094.3 767772.3 515757.2 606844.5 391085.2 0 1644534.6 762679.4 788011.9 333577.6 295663.2 469203.1 0 490659.9 1003325.3 315148.9 716459.4 0 0 715252.3 1105591.4 726180.4 0 0 0 674224.6 715474.6 424373.1 0 1647920.8 258710.2 787229.8 459544.1 442891.5 991550.6 341164 426340.6 565508.9 1798339.5 641269.4 1318113.1 1306478.4 1334610.5 435433.6 506656.3 764525.2 285856.2 0 0 1021538.6 0 1706838.9 267556.4 1310055.3 578767.3 622970.5 0 633946.6 0 1394101 482523.3 307018.6 457714.6 593732 1038064.1 0 372947.6 1353126.3 1276828.1 1163537.9 203945.8 1322693.5 0 0 338562.8 0 0 865663.1 1117532.7 513594.2 433606.3 921183.1 555354.7 482407.7 753089.7 858270.4 1205335.6 845467.5 0 959656.5 529187 3004608.1 618968 678749.2 754185.2 1428514.8 804901.9 0 455447.2 1212467.9 676025.7 368714.3 499323.3 1004584.7 298508.4 1217403.5 500520.2 609371.6 766044.9 0 748301.6 0 757301.1 688767 1058446 0 962494.8 0 0 679252.8 0 305826.4 323.3285_224.1 - - - - - 323.3285 224.1 4 324.0209_24.6 6877582.2 2112256.6 2139208.7 2227191.1 12017550.5 7113749 5303245.4 7043923.6 8741194.2 7616865.4 3989464.1 8467786.8 12084996.8 7219949 5258975 6261749.2 5556039.8 11619592.2 6852419.5 6432737 6882865.8 11214916.7 6407218.8 8076506.5 5830726.4 2169365.9 3230851.3 4984073.1 13992333.6 5408454.8 6183296.9 7779671.5 6626035.4 5869385.5 9333502.7 4906542.1 13456249.5 4158483.3 6323117.1 15582864.7 9007602.4 8560904.7 10671383.8 5367002.5 7277432.8 5852482 5844067.2 5859010 2840481.5 2949324.5 2143211.8 2738245.7 3135259.9 2610388.6 6241357.3 9140417.4 4669950.6 5559997.1 3046221.6 6336065.1 10048848.7 8262352.9 9636223.5 5106038.7 11871080.7 6929485.1 6142754.5 12647915.9 4002645.7 5179665.3 12253183.9 8226324.8 8444652.7 3545414.5 3126876.2 3041287.3 8280694.6 11232109.7 15992687.9 8920801.3 6978546.9 8884493.6 13942453.4 6405394.8 6000633.9 6646826.4 5570126.8 7784448.9 8949383.6 4143066.5 3334256.2 8902263.9 7137776.9 3444358.2 6580239.9 11025024.9 6273437.8 2717441.4 2734941.7 3061125.8 3340562.5 3377657.7 3179644.2 4452679.9 4734079.2 4217029.8 10182429.7 9545971.9 3562633.4 6343865.6 8778605.7 8994641.7 5371020.5 12760019.9 5099128 5662030.6 4960012.6 11104461.8 9735100.4 6470868.7 14893994.4 7472253.1 5861744.7 3417535.1 6480902.4 6715337.6 8457775.3 5492854.9 4256091.5 6078914.4 4277207.9 10460166.5 16079466.2 12223874.9 4898391.2 6393797 5964204.8 3536350.6 3724683 2854278.2 8886147.9 6541211.5 12315122.6 7444021.6 10010809.5 8953692.8 3371573.7 3595991.5 3145609.2 3066713.6 3026333.8 2659260 5798856 6820222.1 4499679.9 5116840.9 3403523.6 12118326.1 5434628.2 4845746.7 13110650.3 10530394.3 5874681.6 7989261.5 6648367.8 14497094.9 3727205.9 8573195.6 5770718.9 5014884.9 7379765.9 5602404 10563785.3 3406630.2 2771367.3 9878072.2 9229598 5102452.9 8356102 5417432.5 4895785.3 5826572.2 5282908 12363037.8 6675925.7 15929880.4 13218995.8 5417398.7 8285402.2 6659946.9 8850594.3 10679056.1 6733735.3 6807888.9 7393128.7 4939231.6 2943175.5 2968022.4 2962484.1 3046287.6 3653980 3131763.8 6034197.4 14362446.4 6685878.7 5755036.3 6811585.7 11320460 5994843.6 6586928.9 5963646.2 7829212.3 8417493.4 6914452.2 11706701.8 4341596.8 12190152 4046647.6 8147270.5 5978928.6 2952532.8 9721180 2955416.2 2955000.9 11493880.9 13054949.2 7222452 5558840 4853195.9 7871785 6021670.1 13373502.2 4137857.5 6305128.2 0 5946884.6 7541559.3 11044121.1 3319104 7378814.6 10636947.4 8754017.1 3689878.1 3150499 2667223.3 3164447.3 7042329.5 324.0209_24.6 C10147 Gerrardine M-H Unique NA 324.0209 24.6 3 324.0459_34.3 0 0 0 0 6195876.3 0 3438801.1 0 4061291.9 0 0 6625983.6 8030413.7 0 2607011.7 553159.7 0 4091953.6 0 0 0 359340.2 3717346.4 0 3608312.1 0 0 0 9511585.6 0 0 0 7533149.5 0 0 5533339.6 8541057.5 3717261.2 0 9945090.7 5733659.2 6872907.8 4661808.6 0 0 0 5998874.1 0 0 0 0 0 0 0 0 2365466 0 0 3218022 5382023.5 0 0 6038238.6 0 5876256.2 7746675.5 0 6218249.8 3997919.2 2012936.9 0 0 7575374 5081193.3 0 0 4790780.3 7462794.8 9707217.7 6743372 3752440.9 4239976 10344754.8 4521711.6 0 0 0 6269306.1 2851065 3282494.5 2195335 0 5252726.6 6424373.5 5602524.6 6904345 10649896.7 0 0 0 0 0 0 0 0 0 6948881.8 0 2234231.9 0 3586441.8 0 2405302.5 0 0 0 0 6078826.7 0 4840984.4 7130060.3 10032881.5 0 0 0 0 0 0 0 0 0 6478274.7 10245831.8 9501253.1 0 3056573.1 0 0 2421341.9 907017.3 4654169.7 0 6347313.3 5496395.2 3987282 0 0 0 0 0 0 0 0 9314317 5785749 0 1470819.4 6438471 0 0 6455059.8 8349413.5 0 5286654.4 6402418.4 10651399.9 1246643.8 6176551 0 2372051.8 4453656.6 4514472.1 5985753.2 0 0 5203119.9 0 0 3374313.6 0 0 0 1431230.9 6580515.9 0 10291026.9 8145610.8 4987252.1 6304096 0 6146123.7 4866507.4 0 0 5538767.8 0 0 0 0 0 0 0 0 5989632.4 0 0 3800832.9 5996814.2 3917378.3 14751935.7 5307620 4909829.5 0 4678400.8 3795489.7 5493485.9 6046348.1 0 5315659.7 0 0 4488195.2 0 0 6188944.4 5800794.2 0 2028169.9 0 3173906.1 0 0 3234072.7 0 0 4794612 0 6205709.6 13262026.1 1827793.8 0 6586093.3 0 0 0 0 3310757.2 324.0459_34.3 - - - - - 324.0459 34.3 4 324.1527_75.2 0 8197121.8 36414032.6 35361015.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40109570.9 40754104.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34021103.3 35492556.3 7281651.1 11098723.8 40117155.7 42892807.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39350984.1 38733060.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34594467.5 32224045.8 9260947.7 5772411.8 33378259.8 32196144.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33595035.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45454114.8 45209609.6 10282402.3 9835132.8 34610808.7 32436275.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932451.4 0 34591221.4 32591557.5 0 0 0 0 0 0 0 0 0 0 0 0 910243.2 0 0 0 0 0 0 0 0 48778600 49185628.5 9716557.9 13891480.7 41274536.5 41438894 0 0 0 0 0 0 0 0 4574043.1 4554161.9 4800403.4 0 0 0 0 0 0 0 0 0 40083636.2 40224457.8 0 0 0 0 0 0 0 0 0 0 0 0 4564958.2 0 0 0 0 0 0 43105513.9 41464923.4 13936325.7 0 324.1527_75.2 C09560 Tetraneurin E;Ambrosanolide M_[-0] Unique NA 324.1527 75.2 2 324.1926_224.1 920941.3 517098.1 0 0 726647.8 460635.3 332703 0 0 1597057.5 883654.5 1113193.8 767390 475271.4 485071.3 0 0 817653.4 1124367.3 1087552.4 2233303.7 1288564.4 0 525504.6 1002592.7 0 470545.4 1182269.1 796639.4 834701.7 818491.2 588785.7 0 596615.8 308615.4 0 1050104.4 967240.1 0 2343382.4 0 946061.9 1343617.7 930532 1128194.3 0 783676.1 616604.3 0 0 466282.1 291205.8 358814 1229263.2 831658.2 957960.1 1272162.5 2095337.7 441044.4 1022930.5 1347156.8 1366121 1114944.3 1319640.4 1359780.6 592831.4 0 283756.7 1199766.1 0 1405950.5 955033.3 450952.9 0 0 398653.9 224648.3 888611.1 1311487.5 1350822 0 649973 0 619988 0 0 675625.2 429265.3 0 578624.6 450560.4 1053910.1 991980.3 324358 899377.7 1298072.6 1550543 0 0 0 0 0 0 327482.4 1625303.5 519994 946635.5 1294171.4 1481625.4 1235927.1 411308.8 598897.1 866308.6 507386.5 1159912.7 474934.9 1733674 807987.6 1008228.4 942708.8 0 1115341.8 1043811.6 665404.5 767774.8 1869332.6 813498.7 562381.1 594349.8 718008.3 349169.6 2288036.4 1162341.1 1021726.3 1387630.8 482411 902748.4 0 906458.8 1363459.8 208687.2 1094929.4 0 0 563308.4 1230359.6 0 577107.2 277533 0 445669.3 992748.6 290865.8 284644.9 810455.4 520739.6 857451.6 1270988.5 750998.6 1391295.8 552726.3 0 1103381 1283923.1 893049.5 1047564.9 1454786.6 1407260.9 1824607.5 565547.5 748819.3 0 420404.5 494440 585820.5 0 1456842.5 557624.1 2120204.2 988102.7 1115165.8 394638.3 639236.3 1284994.8 1405695.4 1213673.2 679347.5 368267.8 266427.8 1565031.6 0 784222.9 826576.3 1262012.7 1683659.1 497738.9 0 1043637.9 399651.2 1499550.4 487949 0 1295799.3 1369777.5 0 484942.3 1065059.9 372705.5 0 966417 638266.1 1080544 1040083 0 893771.9 295985.8 0 639668 1051921.4 776195.6 811147.2 1041434.8 344279.6 795172.1 1432096.7 894735.1 369567.9 299960.4 2132744.8 804143.7 1202357.7 1675637.4 810758.1 1952911.7 0 893430.2 0 834504.7 945188.6 1065991.2 0 1359455.4 0 313534.7 372568.4 0 0 324.1926_224.1 C19951 Samandarone M+Na-2H Unique NA 324.1926 224.1 4 324.2244_240.3 28426326 17176657.7 27356709.3 27186676.3 22184948.8 22912301.6 14888670.8 22525481.2 38830750.6 69447562.2 37318961.5 21379737 22759383.6 15335764.6 27020146.7 30145934.1 26168818.8 32383086.5 31007658.1 66164808.7 93927921.3 36196891 14781679.6 22249253.6 35890574.4 33244787.8 31068001.4 26059852.5 40902516.6 41650566.6 32714666.8 33322739.2 77223858.5 33153484.8 18195772.9 41218927.5 34836704.4 29844992.7 16322140.1 38910639.1 7694146.5 35160594.2 62978512.4 41440007.6 38890846.3 19145196 44953001.9 21364488.3 28367107 26826156.8 21527095.3 20217091.7 33423746.8 34114019.7 34486033.1 21242326.6 64741651.4 51178435.6 24704764.3 38931787.5 31426584.4 43655617.9 15742510.5 20249714.9 27012205.9 60023476.6 12216037.4 18080093.6 51243827.5 66052385.3 40267248.4 59023169.2 22077679.9 60306787.3 29251665.1 33334660.5 7100290.4 19232345.4 51390250.7 52890731.8 29450972.8 27748662.9 42296828.3 21757026.8 18053041.1 7134623 25027834.7 10675557.6 35303870 30290748.2 22953346.6 29704144.8 30483071.7 24411255.9 35364942.6 36890220.6 67976437.3 27022216.2 22637471.4 14590937.4 18953876.4 26817670.9 25867926.3 17057818.6 71073464.5 28865316.4 39286021 30828656.5 70618858.4 47364760.5 21883398.5 29922819.4 48154695.4 27073912.7 71270329.5 16916123.2 62650148.5 31342766.9 34483793.9 35576356.8 7225043 48728187.6 32308677.5 27334533.6 43883695.6 54322502.9 30662703.9 28458281.2 32251824.2 25485575.5 10467549.3 61328403.4 42462329.2 39163903.2 23595751 20253386.9 28765065.7 10981312.6 36319093.6 43941458.9 20629217.1 30458768.1 9025384.7 9916072 35661497.9 45115921.2 31467783 32989449.3 20865121.2 19201198.9 28919934.3 27955302.4 22578151.5 8983346.6 41002946.1 18998473.5 28488649.4 31980861.5 23810658.8 45494279.5 28572494.2 20832806.5 29814013.4 62724807.5 38716808.6 35792169.8 49137882 57442559.4 25126961.9 30724710.6 40702058.8 14914573.4 13224570.2 35517587.3 33216932.4 14801783.6 70627755.1 20463265.4 59893042.9 33445577.1 34330089.8 12460961.2 27368126.3 49436432.5 59824277.8 31492304.7 22387606.5 22648680.5 15517485.2 43054297.7 2187065.9 19211138.8 54393658.6 62504743.7 46385543.6 21207101.7 43408538.3 30199165.3 17348866.8 20255980.4 29374627.2 29429159.9 40911980.7 46918298.5 20921391.7 26889658.9 42403298.8 26270022.3 24574961.8 28389968.9 33781941.8 60510757.8 41517223.2 21904840.4 38379613.7 26014706.3 113170984.9 26678424.4 29717335.9 37077222.3 49651314.5 37709172.5 26483022.5 27297797.7 49000354.5 33222455.4 20433717.9 22540107.2 39721346.1 19876040.3 51865257.7 29468401.2 22269306.7 33872018.5 16000702 31626022.8 8807826.9 33609944.5 32790943.7 47326027.1 9964027.4 37862441.9 21898523.4 27305468.9 26468106.9 17952878.7 22991103 324.2244_240.3 C15495 Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol M_[-0] Unique NA 324.2244 240.3 2 324.2623_204.2 0 682682.1 665587.3 667953.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1783109 1381119.3 0 0 614569.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618597.2 0 0 0 1190782.5 1037543.4 1010562.7 838306.4 821398.1 1492008.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1313199.1 829728.8 0 653274.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129837.5 681470.6 925468 886737 0 1515436.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795881.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669461.8 712156.9 887537.7 849859.7 660861.9 684349.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742311.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884103.4 0 862191.5 907582.3 1475763.9 1166814.9 0 0 0 0 0 0 0 0 0 0 1007019.7 0 0 0 0 0 0 0 0 0 738607.7 1014931.5 0 0 440851.3 0 241001.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 855242.3 1241763.5 1036231.5 0 324.2623_204.2 - - - - - 324.2623 204.2 4 324.759_25.4 0 800502.3 0 0 0 0 0 0 701602.7 0 0 597043.7 407733.1 0 341685.6 567356.2 758571.9 1043773.8 386028.7 0 0 508339.9 0 0 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5545293.6 6699386.1 5157612.2 5592045.6 1513907.4 6354217.7 5997164.1 5208796.4 4578254.7 6661278.7 5623301.4 6109490.8 3768839.6 13646980.2 13718815.4 13053492.3 17107145 15478648.2 19956996.9 7421952.3 6463124.6 3675962.4 5516757.9 6795729.3 6290024.7 9059903.3 5707504.7 5884038.4 6127375.9 6859055.8 6826179.3 4968133.6 2775165.5 6258173.6 6324331.2 5238393.8 4961853 5335437.7 4744614.5 6050197.7 15431640.6 17205012.7 5057054.6 5796917 4611756 5140258.8 5260005.5 5695199 5872075.2 5647798.8 5234142.9 6684289.6 5702593.7 5325916.8 5943712.5 5649674.7 5602816 5428266.4 5990881 5751991.4 6079121.6 5176653.4 5447430 12768087.6 8654158.5 17144481.7 14503250 14527010.9 14766174.6 5407884.6 4613359.1 4926136.9 4916526 4569268.2 5152871.5 6502225.3 5454790.6 5470703.5 5870914.1 9008803.1 4879871.3 6885830.7 4703210.9 4931907.7 3764621.7 7612611.7 5880862.2 4899521.8 5872743.6 13646269.6 13031113.8 5346505.8 5860527.6 5055110.1 5760265.3 6351862.3 5875558.2 4405794.6 11607124.3 6131973.4 6425420.5 1598109 5770495.6 6219181 4254096.9 5718206.7 6552982.7 6468713 5586482.7 5165180 16802682.4 16859018.3 18525172.6 5276427.6 324.8921_24.4 C07459;C11057;C14199;C14247;C14360;C14361;C14362;C14363;C14364;C18114 Dichlorphenamide;Diclofenamide;3434-Tetrachlorobiphenyl;PCB 77;2255-Tetrachlorobiphenyl;2255-TCB;PCB 52;2244-Tetrachlorobiphenyl;PCB 47;2245-Tetrachlorobiphenyl;PCB 48;2344-Tetrachlorobiphenyl;PCB 60;2345-Tetrachlorobiphenyl;PCB 61;2356-Tetrachlorobiphenyl;PCB 65;2446-Tetrachlorobiphenyl;PCB 75;3445-Tetrachlorobiphenyl;PCB 81 M+Na-2H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 324.8921 24.4 4;4;4;4;4;4;4;4;4;4 324.9142_112.4 3758531 4688263.9 0 294293.2 3880866.3 1976082.2 4474633.1 6052172.9 4971729.5 4417841.5 2006755.2 2694749.4 1727764.3 4655477.1 4809422.1 4479251.2 529099.6 4832352.2 1627920.7 3134930.2 4512635.1 3918719.7 3516417.2 3516133.2 2242599.4 129376.3 0 4606951.4 2888895 3806359.7 3938749.8 3192282.4 5765924.3 3082881.5 4746158.6 3258295.2 4677299.5 4154501.5 2723637.6 4010088.8 2649530.5 3075025 3078531.9 2002448 2610503.2 2867971.6 2621517.5 3005121.5 3740917.5 3811467.2 4512337.9 4996791.3 3104725.3 3326455.5 3502235.6 3067934.2 4240918.6 2456266.9 4134433.9 2890037.1 1455218.9 2760896.4 3933414 4306473.8 3094972.5 1068703.9 4374596.2 4076835.6 2737882 2472865.4 3677229.1 2397347.4 3811770.1 4101621.9 5324206.9 0 4087163.4 4247608.5 3878370.2 3606430.1 3086359.7 3898640.5 2813721.5 3809008.7 1489448.8 4113458.3 4498468.2 3982847.2 3549778.2 2849181.2 3487427.6 4346386 1975345.7 5933754.1 3495682.5 3923014.7 3780851.7 2031346.6 0 5332398.7 3457347.3 662536.6 588009.6 3769407.1 2675370.6 3754117.8 3090225.9 3397933.9 2185586.4 3793930.5 2855267.2 3988372.2 1651801.1 3237333.2 2378503.4 4538776.5 3737082.2 4329420.4 3222112.5 3010904.8 2925707.5 5039718 3906808 647576.1 4445495.7 3128622.9 2486983.5 3436388.4 3099757.5 4053624.1 4322146.6 4305328 2962221 4498631.7 4258246.4 2152024.8 4410358.1 4096966.2 4675077.6 3994048.8 4015080.5 2991562.7 3936194.7 4139539 4045344.2 3340503.1 579964.7 610025.4 4075066.7 2928110.2 56074.4 3527230 2738563.4 3010660.2 5979765.7 4131656.4 4325058.7 3414746.8 2125615.1 3669565.3 2944904.4 2733571.9 2937580.7 4385732.9 2806483.6 5755681.5 3931008.6 3412213.3 4574626.7 2943430.5 4931936.9 5527367.7 2987352.3 2020634.6 1152153.5 3278803 3046857.3 5676422.6 2446827.4 2414527.1 3271972.4 3603083.3 1720625.2 4075347.8 4263964.1 3778427.2 4147995.9 3024038.3 3403826.7 4106730.4 4200921.8 3815526.3 4425076.6 5538699.2 3323484.9 3414385.3 627959.9 246706.7 3432670.5 4798679.6 1152061.1 1164670.9 5033725.8 2203564.3 4571953.5 4256790.9 2598595.7 3704796.7 3483913.1 1844148.3 2215401.9 3696017.1 4375486.9 2999707.3 2393839.6 4450129 4097638.4 3734857.3 3366029.8 4059604 3237877.2 5391497.7 343472.9 363234.4 3179433.4 3097169 3505122.5 3202815.4 3593050.7 3865785.7 2750270.8 4935267.3 3531969.4 3850580.1 4976799 5843434.1 3928231 3020096.8 3205657.1 2067783.6 5500269.8 5049828.4 3686845.8 2759167.2 1252564.9 2029419.2 4415342.2 324.9142_112.4 - - - - - 324.9142 112.4 4 324.9273_51.9 0 0 0 0 0 0 229253.9 289822 0 0 0 316617.4 3533186.7 0 744801.2 0 908906.5 0 0 0 264974.5 255278.2 217261.6 0 0 0 0 0 903839.5 0 1069944.6 315565.9 0 209019.2 0 0 278252.5 0 0 0 0 459862.6 932631.7 0 1230969.8 0 0 0 0 0 0 0 0 0 0 402272.4 0 0 1468300.9 0 0 0 0 0 0 1178963.5 0 0 1375967.8 0 0 0 0 1267233.3 0 0 0 0 260147.6 0 0 0 10423 0 0 2267792.2 1905238.9 24075.7 1823579.9 0 0 0 528525.7 942510.9 0 362639 0 0 0 0 0 0 0 0 2103529.3 1904716.5 0 0 558101.1 1817550.7 0 108064.6 1427803.6 0 0 447484.3 0 0 0 0 0 0 685624.7 0 181493.2 0 0 648414.7 0 0 3400.5 0 0 129657.4 277135.5 0 0 0 694596.7 0 972362 525979 0 0 985111.4 0 0 0 0 0 0 0 0 1859423.6 1199746.2 0 0 0 0 0 556486 145728.8 151786.9 1143711.4 2248 1025403.1 368828.9 1253741.6 0 0 935297.1 0 684379.1 0 0 0 134826 0 0 393981.4 0 334330 1245907.4 1831804.2 0 0 0 0 0 0 114611.1 0 0 0 0 312366 0 0 0 0 0 0 0 0 89712 2265455.8 1687787 137907 0 0 560513.3 331863.6 267918 0 463023.6 0 0 0 0 103292.5 1319358.9 3094270.8 0 0 0 792763.5 0 179668.2 0 0 0 0 0 0 0 0 223753.6 851498.5 0 419228.2 0 0 0 0 0 0 0 324.9273_51.9 - - - - - 324.9273 51.9 4 325.0456_21.1 0 0 0 0 162451.5 0 0 0 0 0 0 0 159521.6 213476.1 0 0 0 0 0 0 0 0 1609793.8 0 0 0 0 0 0 0 146135 165989.5 0 0 0 0 265800.6 156992.3 0 0 165284.7 0 0 0 0 0 0 182154.2 0 0 0 0 0 0 0 0 0 140547.7 0 0 118117.3 0 1240901.8 0 0 0 0 0 0 0 113014.9 130560.4 0 0 0 174638.2 0 176966 120537.7 0 1453752.4 91737.3 0 0 831244.7 0 202100.6 0 139095.3 119269.6 0 0 168027.8 0 151726.6 0 0 0 167246.5 0 0 269291.7 0 1192617.2 785453.8 0 0 142416.4 0 0 135206.4 125691.2 0 0 0 149826.5 603888.6 0 0 0 196616.2 0 0 1210847.9 129536.9 276190.9 0 523047.6 0 0 0 0 0 0 170418.7 165571 116248.8 0 0 135797.1 99234.1 132209.7 117715.3 168545.8 132620.1 0 0 0 0 0 960887.2 1121979.2 0 480993.3 0 13964 0 0 39558.1 0 60054.1 694472.9 0 0 0 0 0 0 0 0 0 0 0 0 534763.7 0 0 0 52997.5 58418.5 0 0 0 0 0 0 0 0 0 32179.4 650442.3 0 31247.1 0 63226.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188539.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114794.3 11033.5 0 0 0 0 0 0 0 0 0 0 0 895548.1 0 0 0 0 0 160900.3 0 0 325.0456_21.1 C04639 24-Dioxotetrahydropyrimidine D-ribonucleotide M-H Unique NA 325.0456 21.1 3 325.0769_169 0 484158.3 0 390346.7 172245.7 324383.6 0 0 0 0 0 0 0 375836.2 0 0 0 298435.8 0 194588.3 0 0 20482.5 0 313618 552007 476193.3 0 0 0 0 0 0 0 0 159942.6 0 0 107688.5 0 0 0 0 0 0 89442.5 0 0 376321.4 331187.4 0 0 0 0 0 0 0 0 0 0 0 588202.7 0 970357.7 0 0 0 0 0 0 0 1352597 0 0 0 163182 186593.8 0 0 241090.6 324142 80443.4 327739 391842.1 0 0 0 0 0 0 0 0 0 0 0 0 411556.4 110869.1 130666.8 170059.8 0 176189.8 170321.3 0 0 0 0 0 0 0 0 0 0 0 146374.4 0 0 0 307698.3 0 0 0 0 188265.2 0 0 0 0 0 0 0 0 0 0 138636.5 2530286.1 151329.5 0 0 0 0 0 144765.1 138071.2 460069.2 396408.5 184580.8 244592.9 0 30289.8 283705.3 342565.5 153180.7 75734.7 0 836993.5 0 0 0 0 168649.4 0 0 339710.3 0 191751.9 0 0 0 0 90979.9 0 0 492562.3 540642.9 0 0 0 0 0 0 221014.7 0 0 0 0 0 0 0 0 0 0 0 0 45334.5 435393.6 1216259.8 0 270059.6 0 149911.4 0 0 0 345191.1 0 0 0 0 0 181047 0 0 82559.4 0 0 0 0 63276.4 0 0 0 78820.4 148965.5 0 0 93387.7 0 121121.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275852.4 247472.7 110758.3 1939211.2 325.0769_169 C15224 Tributyltin chloride;Tri-n-butylchlorotin;Tributylchlorostannane M-H Unique NA 325.0769 169 3 325.0808_62.7 2350301.4 1507812.7 0 4042821.4 0 896040.4 1422963.6 0 633254.5 835279.4 525076.6 840960.7 725823.7 28795.9 879483.1 0 123202.5 0 1212774.7 963718.3 974531 1090742.4 824006.7 15865.8 496062 0 2590240 1775583.9 1121033.4 466482.9 1881115.6 870640.8 3365719.4 590054.7 653690.6 0 0 510124.9 0 905185 115265.8 1005049.2 864996.6 492221.8 700444.9 1088819.8 521053.7 0 3133329.4 2220600.8 1707215.4 0 0 0 880714.8 793377.2 440381.9 475352.2 1620887.8 129901.9 1093392.8 1018561.2 979185.8 0 312075.1 996699.7 1275904.3 0 2375693.6 2886838.2 190857 712564.8 0 177979.2 830356.9 2090697 448299.8 358842.1 0 446078.1 2433702.3 1580304.8 1924837.8 0 1640560.1 856856.8 85639.4 754514.6 55671.3 1565741.9 910904.3 2529674.6 288656.1 1142050.3 0 0 0 2042828.8 1996449 0 0 663258 986510.4 1146946.1 839472.8 801458.4 1604703.2 0 270137.6 0 764024.4 325522 662832.5 2085862.2 1901218 627264 2106626.5 1985733 0 1759978.9 0 677270.5 1103617.3 1943332.5 692130.1 0 352278.7 796207.6 0 0 449623.6 2050223 1998922.2 388146 47544.4 0 634792.8 0 544453 427818.5 186714.4 695466.2 0 1242652.9 509742.1 1879679.9 3262255.2 4312230.4 1071891.9 0 937838.6 544438.2 286091.5 220192.8 823813.4 209470.2 0 326344.4 223166 1105956.5 0 548013.1 260545.5 334453.2 507881.3 16487925.1 560189.4 479514.9 258142.8 0 251991.9 240600.7 0 682580.8 739110.8 220889.5 435393.3 947496.9 305237.7 410872.7 309745.2 10876207.1 554592 338269.9 313947 281659.6 409167.4 247278.1 452789.5 243368.2 403186.5 241820.3 457573.2 346442 244173.7 331591.4 1414592.3 1500837.2 283971.7 0 1877096.3 1655203.7 1993354.5 0 539304 3111471.6 0 0 462289.5 2652209.6 0 2239251.9 2060861.1 0 3426105.2 371160.2 2215744.6 0 4055505.7 338104.5 0 213617.6 2701358.6 1472163.6 1031038.4 0 0 679420.1 0 240268.9 0 0 4431893.3 0 0 0 148136.4 0 5790129.1 222232.2 0 0 0 3451054.7 2828825.6 0 2153193.8 325.0808_62.7 - - - - - 325.0808 62.7 4 325.093_22.7 0 0 0 0 159944.1 0 736849.5 82278.5 0 128348.6 129432.6 0 811948 0 0 0 0 0 166058.5 0 0 158583.7 87129.5 0 0 0 0 671992.1 0 0 0 106540.5 92265.9 106240.7 0 0 0 80632.4 435459.2 48863.8 123530.9 0 178212.8 607681.6 0 69685.5 0 0 0 0 209333.3 0 0 0 112257.1 99068.3 107679.2 47523.4 1050935.9 399735.5 88313.4 0 101218.2 123362.6 0 0 86603.3 0 486295.8 0 219662.4 0 110254.4 0 0 184232.2 0 0 100632 0 0 0 0 0 89971.8 433868.9 0 94165.3 0 108451.2 904226.6 0 107525.5 0 0 605604.2 0 0 332104.3 0 0 0 173849.5 0 0 0 0 0 0 65002.6 599354.3 376359.3 42766.9 0 0 684429.1 63495.7 65846.5 0 0 0 22433.4 0 0 0 0 57488.4 0 571084.1 0 0 0 69718.1 0 0 0 491417.9 559330 0 75954.5 486189.8 797000.2 58967.7 74272.2 0 0 117243.8 0 0 0 241314.4 0 0 151346 144025.5 0 140826.1 296097.9 0 315272.4 121406.3 0 340095 0 652392.3 151207 0 129114.7 0 0 117413.4 0 0 0 0 130579.2 0 78166.2 597430.4 107740.7 0 1145184.5 0 0 0 0 0 0 0 125430.3 152640.2 151111.2 0 0 151214 161759.9 0 0 96941.1 141475.5 163670.3 187871 100488.8 0 0 142140.2 797749.2 92905.9 142776.9 0 327483.1 0 0 142010.7 132834.3 919355 0 0 271022.7 115851.1 0 619089.4 151465.8 144711.5 0 136904.1 0 112801.2 137321.5 0 131134.3 0 138020.6 0 132765.7 134577.5 147133.1 172950.8 463482 102357.7 124977.7 125628.5 0 1193526.6 242345.2 0 148259.7 325.093_22.7 C04415;C05158;C05839;C06739;C07605;C16827 4-O-beta-D-Glucosyl-4-hydroxycinnamate;trans-beta-D-Glucosyl-2-hydroxycinnamate;beta-D-Glucosyl-2-coumarate;cis-beta-D-Glucosyl-2-hydroxycinnamate;beta-D-Glucosyl-2-coumarinate;4-O-beta-D-Glucosyl-cis-p-coumarate;Bilobalide;p-Coumaroyl-D-glucose;1-O-(4-Coumaroyl)-beta-D-glucose;1-O-(4-Hydroxycinnamoyl)-beta-D-glucose M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=GVRIYIMNJGULCZ-HOGNNMCYNA-N;NA;InChIKey=MOLPUWBMSBJXER-IVSUPLQZNA-N;NA 325.093 22.7 3;3;3;3;3;3 325.1288_51.4 0 0 0 0 0 0 0 352128.8 0 0 0 0 0 0 0 0 405914.1 0 0 0 0 0 0 259791.2 0 0 0 543929.4 314578.3 0 0 0 0 0 0 599011.4 0 345437.4 485830.1 0 455718.2 0 0 0 0 379612.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171540.5 0 258348.8 0 1910816.6 0 0 54703.7 0 0 0 409991.9 0 0 0 0 289151.3 0 271975.4 181337.5 0 2006782.6 427491.2 0 172678.1 77099.7 0 0 249931.5 0 112873.7 0 206091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262298.2 299354 0 0 241135.6 247469.1 0 0 0 0 203131.6 0 0 0 0 0 0 241732.9 0 0 227619.2 0 0 0 352448.7 0 0 226892.2 203955.9 255791.1 197859.8 214718.9 92661.8 228723.7 166314.1 1353026.5 2978299.5 1428380.3 882775.5 515885.7 1030594.2 2596205.3 251847.6 197871.6 216032.4 240022.8 1952967.3 372345.7 308933.7 209543.5 272452.7 170933.3 168011.9 131909 224155.4 271874.3 231693.6 142058.7 470017.9 1591990 173560.3 58606 194614.9 1418571.5 264168.1 164376.8 345676.3 1175818.6 2828533.4 248385.5 361493.3 174644.5 321706.1 117622.6 148734.5 109844.2 306433.5 202829 199586.6 127901.3 249431.5 139637.1 273637.7 126330.3 212378.8 96794.5 343104.3 241432.9 246083.2 84396.5 1078747.1 0 8719.9 165751.9 360.7 1303965.5 51985.7 1119630.1 790676 2421593 258902.2 186145.9 36898.6 911518.2 104538.1 201452.3 0 0 0 39851.2 0 0 0 0 0 0 0 0 0 237613.3 0 0 0 0 0 0 277372.3 0 0 0 168287.9 0 0 0 0 0 0 325.1288_51.4 C15451 Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside M-H Unique NA 325.1288 51.4 3 325.1308_240.2 7138728.3 7419901.2 9893429.6 9196085.2 8966432.2 7729587.4 4862181.9 5906140.7 7936090.7 17912375 12431772.3 8018299.6 6980150.1 5737426.6 6844605.6 7463141.2 10992089.2 11256837.3 11329547.4 16575973.7 27247849.2 11939109.8 5102009.3 8671283.4 12893160.4 10884497.6 10022102.5 10735189.3 12958757.2 14740822.9 13470414.8 10292956.9 17734378.9 16900356.1 5561292.2 10302766.2 14439605.3 6431992.7 3628670.1 12163343.9 960200.1 12427962 14667946.8 12431411.8 14195046.5 5123983.4 10534053.7 6464808.9 9168810.8 9183595.1 8220413.6 5030324.3 8968363.7 9824375.6 8966519.1 13329062 17844480 14246673.3 9323923 12190286.4 9579063.1 17722928 7664125.1 11005629.3 10451037.5 12972172.9 2740604.1 5233551.2 14054099.4 19042886.9 15597768.4 14127789.3 6940252.4 14304516.9 11355572.6 10228791.6 958974.6 7452469.4 15836179.4 13603411.5 14124761.7 13281739 10368525.6 7625724.1 5941567.5 2487633.5 11418225.8 2281445.2 6034118.2 11389441.9 4903565.3 8090783 8271397.9 6921532.5 12759896.4 11295076.3 19366795.2 10032412.6 10052561.7 6731056.8 6003941.5 9748879.4 9691240 5052269.6 22921788.3 9740153.2 9358785.7 9172093.2 19445931.2 16422814.4 8391490 8266413 12655873.1 14483435.6 22538767.8 4712383.1 14696655.8 9800246.1 10374519.5 13231345.4 2222965.6 13196631.6 10745410.5 9502225.9 13504170.5 13608619.5 13967462.3 7447813.2 9358869.2 8134153.9 4227329.3 16625371.2 8868561.8 9879343.7 7494059.9 7846142.3 8678018.7 4024276.1 9629906.1 16274090 6444593.5 10793585.6 2758522.2 3747687.5 8938713.2 12680065.1 12387903.1 12611621.3 8690667.5 8113302.6 11228474 10974813 5786812.6 7832106.5 16087416.6 4143141.3 11898535.1 7958327.5 7486545.5 11478048.7 6545530.4 8179538.3 9133643.7 16556314.2 10903909.4 19185969.9 15674793 14093891.9 6826577.5 8544699.8 8434304.3 4791618 5746200.6 9545755 10159180.9 6031942.3 18241188.4 4357066.9 19727566.8 13375839.5 9424579.3 4615224.8 8060547 18342323.9 14399458.5 8047934.8 7133838.2 8315239.8 5695248.9 12207951.4 1898144 6434020.5 14425531.8 15249638.3 15738143 5212186.3 14404711.9 13135337.7 10978054.8 7333545.4 10717449.1 8928656.3 12549470.3 10765025.4 6143548.4 6215717.7 8481512.1 6958694.5 5678804.9 9812430.7 12448390.2 16219070.6 11033581.9 5991878.6 12957130.9 9344206.5 27912312.5 12323347.4 9306362 10840049.6 17572148 12482581.5 9594743.2 9059268.6 15065851.8 10418972.1 7103080.2 7208206.1 12542861.6 7042094.3 19484000.2 10820674.6 7546830.2 10855768.5 0 11615023 1516063.4 9512189.5 11443961.6 14100881.2 1725874.1 12943450.5 6934825.8 9671764.1 9688362.7 6677367.3 6524187.9 325.1308_240.2 C13235;C15451 Procaterol hydrochloride;Lontermin;Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside M-H;M-H Multiple InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N;NA 325.1308 240.2 3;3 325.1635_113.9 0 0 0 0 45366.1 108069.8 47469.1 0 0 381687.3 80400.1 0 0 0 0 0 0 0 0 0 0 214867.2 37507.5 0 0 0 0 54415.4 0 0 126499.2 0 0 0 33577.8 0 0 59816.9 49608.3 0 0 0 277840.2 78320.7 143443.6 36988.9 0 35311.7 0 0 0 0 0 0 0 0 0 0 28081.9 0 55389.8 61073.6 0 0 0 0 83955.7 0 0 0 116199.9 0 0 0 0 0 0 0 0 0 0 170025.4 0 0 0 50172.1 0 0 0 0 0 0 0 0 104902.3 0 0 0 0 0 0 0 0 0 0 0 0 0 208420.7 0 0 0 0 0 160150.3 36313.5 0 0 0 0 0 0 0 0 0 84419.4 72103.3 0 0 0 0 152369.5 0 0 0 0 0 0 0 76152.5 0 0 0 0 59230 0 0 0 0 0 0 0 0 0 91201.6 0 0 0 0 0 53216.1 0 0 0 0 223892.6 0 0 0 0 0 104361.3 0 0 0 0 0 0 263312.9 55957.6 130575.8 0 0 0 0 0 0 41593.6 0 30447.8 0 0 0 0 117365.7 0 0 0 0 0 0 0 170208 69388.3 0 91960.9 44967.9 14676.3 0 159645.4 0 0 0 0 0 0 0 0 0 21160.7 0 0 193606.3 0 51215.6 105900 0 0 0 0 0 0 0 0 0 0 0 0 194575.2 40839.7 0 0 0 0 0 0 0 325.1635_113.9 C13709 CPX;8-Cyclopentyl-13-dipropylxanthine M+Na-2H Unique NA 325.1635 113.9 4 325.1659_176.1 511982.9 1060427.4 0 398451.9 522270.3 1136633.3 53509.2 100695.2 0 0 302576.9 0 55465.4 694649.9 0 0 319107.3 0 0 0 0 340686.5 146805.2 250579.5 116600.9 784482.5 940056.1 181055.2 0 0 0 159241.2 0 0 183660.8 603205.9 0 210179.9 356539.6 0 93472 0 287937 161887.4 247786.7 306319.7 629091.6 165240.6 789729.5 761799.5 112129.4 251411.7 674203.6 674907.3 0 212698.1 0 0 175882 0 254269 1013584.3 0 1994578.8 368106 0 214245.3 265616.4 203734.1 105434.5 174528.4 1014719.5 0 0 419942.5 649752.1 372176.5 113134.9 0 829950.1 502591.4 308133.2 667830.5 903222 124992.5 157625.6 0 117754.5 0 0 102605.3 138625.6 155195.4 0 51673.6 0 0 401400.9 577074.9 280460.8 324290.8 510504.3 208191.8 193564.3 0 0 0 0 0 102124.1 56918.6 125472.3 0 0 668043.1 313259.2 173720.4 303612 825649.1 0 125855.5 0 0 0 0 201142.5 247467 114886.7 198333 138141.1 95928.3 0 0 0 478384.6 182082.5 1091619 76819.4 257022.8 235662.1 118827 0 667131.6 376236.6 1215561.6 1111666.8 1068003.6 938778 275196.4 394380.1 990068.7 556048.3 493793.6 449003.4 134843.2 1518438.1 113217.8 0 155044.6 0 432938.6 0 105695.2 438289.1 0 116584.6 102566.6 90626 144682.1 0 357893.3 170263.6 197321.8 720638.6 526329.4 171250.2 253399.2 253624.1 140422.8 220948.6 151063 0 157655.8 149132.3 0 239202.4 290752.1 158900.4 183431.3 0 187909.4 574882.7 0 0 753639.8 455366.7 1689375.8 1172665.7 431683.3 501951.1 235677.5 0 0 349978.7 937368.1 177145.1 0 235412.4 190809.4 477072.3 789103.6 0 0 491504.8 211432.9 294305.9 0 0 318836.5 193406.2 0 221290.9 325496.4 333940.3 332367.6 0 0 262536.4 350080.9 218399.1 234884 0 280466.4 0 151504.2 280494.3 374797 385997.5 530535.5 242154 178061.1 0 171083.3 370828.5 382782.1 364000.5 2383899.2 325.1659_176.1 C13709;C13847 CPX;8-Cyclopentyl-13-dipropylxanthine;CP 339818 M+Na-2H;M+Na-2H Multiple NA;NA 325.1659 176.1 4;4 325.1843_293.5 2102818.1 1553619.6 3279248 3026171.1 2819312.4 1793621.3 1180736 1261756 963038.4 1459192.8 2430691.9 1810851.7 2508434.6 1211423.8 2041426.3 2556254 1859278.4 2002568.6 1216176 1916293.4 1386783.5 1463564.1 958955 760909.5 1671634 2415683.3 645588.9 1503609.7 2113611.3 979103.2 1477729.3 1823589.6 1467808.9 2003435.9 2058832.1 1557004.2 2462949 1836614.7 731983.6 2204279.6 791308.8 1806913.4 2444069.8 2111813.6 1641872.3 757847.2 1237324.2 822181.8 1827876.7 1103135.5 1695513.8 1724113.4 2135306.7 1315835 1719315.9 3481951.9 1683569.5 2405907.8 1465042.7 2300353.8 1289957.8 2852132.4 1921090.5 1122571.9 1137485.2 2207812.5 1011582.7 1371942.7 2228109.8 1695058 2061841.8 2824958.9 1026304.6 2077054.8 1706515.8 2136840.7 753692.2 854478.4 886138.1 1189614.6 870592.5 1572313.6 1662255.8 1449047.9 1509695.8 958228.6 1366682.3 885416.7 1461369 2654435.5 1228776.1 1818965.7 2114663.3 919478.4 1751034.8 1756309.7 1181031.7 1768997 1238503.4 2521794.6 1834592.9 1815131.3 1910530.6 1105241.3 1425537.8 1837308.8 1907101.4 1544822.4 1175526.3 1380953 2126614.8 1680755.3 1306720.6 1171886.4 1831168.4 942971.1 1550319.7 1392846.4 1238386.9 1674343.8 1103966.2 1672107.1 1356436.6 1239426.8 2102171.5 2548535.1 3735326.6 1544875 1485041.4 1559372 1275100.5 1466325.1 2044914.7 1213010.9 961135.7 1522391.7 1384177.2 2955883.3 2059471.7 2217926.2 1939736.2 1211801.9 1037203.8 1113473.2 1173319.7 1583396.7 1368240.3 1106757.1 1210424.7 1125420.7 1422449.9 1488292.1 1510365.8 1332733.4 2793355.4 1111845.7 1785499.2 1201823.1 962196.8 2189686.4 1195564.7 1053701.2 1840354.5 1691608 1151720.3 2489416.5 1769277.9 2585988 1135518.3 2118356.9 1699813.9 1139099.5 2434244.6 2445482.4 3619352 772247.3 1466675.3 1818685.5 2266759.4 2213721.4 1686927.5 1453416.9 1086846.7 900582.4 1530331.6 1516630.2 1050740.6 1362685.8 1233870.1 1669170.3 1484570.6 2196678.1 1204273 1265215.4 1173032.3 2216079.6 2401085 3055994.7 962749.4 2860888.9 2380388.8 1535299.1 975004.6 1269830.2 1698532.8 1001969.2 2165582.3 1543238.8 1087474.4 2333259.2 1128510.8 3239040.9 1900710.8 1402835.9 1006179.6 1483121.6 1758311.8 1855452.9 1997462.9 2741911.3 1504811.5 850348.5 1066214 1610486.9 2391157 1489016.4 1736903.4 2173015.3 2143688.9 663409.4 1700571.5 991780.9 1001119.9 1515729.3 2449954 1864136.8 1795727.5 1476035.5 1602049.6 1068137.3 775937 1777436.6 789006.9 2282910.6 882799.9 1892971.5 2582230.5 325.1843_293.5 C17984 Istamycin AP M+Na-2H Unique NA 325.1843 293.5 4 325.202_69.7 1605195.5 2629385.1 39763669.6 39377191.9 681908.8 782584.7 508733 790522.3 500477.5 818650.2 4708310 356385.8 679357.7 0 279279.9 359797.7 671232.5 926455.4 1127054.9 679685.6 0 812333.7 495840.6 1226244.2 510057.9 43516439.9 43527338.6 1176736.3 452335.4 3178149 320712.7 500929 2896014.6 345275.8 276797.7 2214461 1057609.5 706019.7 644203.9 517059.2 5333906 238924.2 623496.9 558972.1 598137.7 1635742.8 426248.5 590012.8 38225127.8 36955826.7 3975363.9 3867203.9 42116881.6 41103749.2 695724.7 979165.6 714851.3 630137.4 1050582.6 1714973.3 741605.8 2824056.9 750056.6 978520.1 924295.8 1157815.3 941216.7 723405.9 707001.5 1228474.8 2274721.7 632806.8 488172.7 275102 41888850.4 41611965.8 418620.4 734484.9 563594.9 1066763.4 998124 1470522.6 504736.1 499302.4 1297328.8 774920.6 909936.2 713864.2 1023413.2 820438.3 1124836.6 915391.6 792526.2 1068181.6 666696.8 707091.2 1231783.8 38731081 37085886.8 3663429.3 4512709.2 40299307.7 40313455.5 1739150.6 1456008.6 1317935.8 1192457.8 727455.8 907710.1 1572172.1 1315733.8 1223103.4 0 1574491.4 2082959 660064.7 1914532 2072602.9 1626539.7 945166.5 1368083.7 2704306.6 796761.1 41785603.7 0 1282566.5 868294.1 1050991.4 1664582.2 1467457.7 702697.7 1303604.2 869876.5 888254.6 588298 1404046.4 1250849.7 711253.4 1329449.1 1202733.5 1885767.1 731384.8 2071973 1059248.3 1203743.3 1548584.1 46774550.3 47190801.1 4907551.5 4103556.4 43362913.9 31891923.3 1347009.1 399959.6 1478542.1 686942.6 745692.6 1093145.2 580533.8 671866.7 958101.6 905626 945849.7 773805.2 748302.8 779886 1106347.4 951978.5 2577911.6 722161.8 754447.3 977510.3 795074.6 40866254.4 33636110.7 1788131.2 770149.6 812967.3 848160.9 666537.1 1422090.2 554594.4 446833.2 638255.6 1554104.9 820812.7 800708.7 994633.2 737878.9 0 3637985.9 939801.3 1199350.4 1212643.9 1039653.4 783858.9 53293927.5 33595683.7 4488491.3 4069281.9 38264499.5 39953400 43569 1054398.1 506236.7 543858.5 2455945.9 813013.7 0 761150.8 601066 966001.7 461679.2 875950.3 0 190441.5 480433.1 522293.3 685017.3 195555.7 252044 1140847.1 39831647.4 37435657.8 1560896.6 711188.6 1437637.1 952840 158003 1639010.8 155175.3 1400155.1 343950.4 172315.6 129237.9 198467 938975 719827.8 894800.4 716437.6 342826.9 669259.4 852696.3 39173292 37418036.4 4381605.5 1960204.3 325.202_69.7 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M-H Unique NA 325.202 69.7 2 325.217_213.9 3137415 0 0 1979921.8 449888.2 1361805.3 239017.5 895857.8 0 1728407.4 1024951.8 0 554033.9 692773 0 1042729.8 751571.5 876150.2 720120.5 1863651.4 0 831857.1 199440.1 799076.5 723677.3 1585920.2 2199135.7 553065.5 898017.4 1087617.1 1089958.8 878342.9 758706 0 403023.2 0 2221630 628641.1 610429.3 942416.5 0 1315656.3 1330459.6 1173934 846801.2 603484.5 1002269 675128.8 0 1339631.8 1774208.6 2224975.8 2351442.6 1739444.6 857810.1 555415.8 0 1844246.6 524141 674344.2 725941.7 710764.1 346437.7 865271.7 0 0 601056.4 434727.6 829668.1 1373193.4 538499.6 1075554 0 783255.3 1703509.4 1999041.2 0 484036.6 0 0 0 846113.1 0 649308.7 0 558297.5 0 423293.5 0 785225.4 404574.2 0 526092.9 0 838472.7 0 1572953.4 1501115.4 1612906.7 1939848.7 2167120 1527084.6 1529120.8 0 0 0 1547208.9 1104122.1 659313.7 869536.5 697946.9 442451.6 1412665.7 493214.4 1779604.7 329470.6 1742129.2 518028.3 1103436.6 525019.2 0 1681799 574139.7 2600965.8 829467.8 1517639.4 262683.6 445220.3 866240.4 623644.5 0 0 1435258.2 885818.4 0 359970 1419745.9 320635.9 0 0 674580.7 556619.8 0 0 1290210.3 0 1353941.9 1603674 1482254.7 2485130.3 1546616 1620732.1 623841 515461.6 1092167.3 475325.9 389325.5 450833.9 572278.9 1007562.4 389655.7 399705 698304.5 827765.9 1715460.2 840331.5 891272.8 1473020.1 642284.7 0 528199.7 1088145.8 0 1799748.5 1745815.1 718088.4 1402506.4 337174.6 1568821.9 540801.1 691233.9 0 0 743237.2 1731949.8 1182414.8 815363.8 941280.8 0 0 0 682202.4 2475486.6 1272249.9 996744.5 684960.8 0 0 1480646.3 1428551.2 1115745.8 1547797.4 0 0 502733.3 0 730713.3 590873.7 0 280106 374675.7 0 0 233285.9 1549592.5 0 1298463.8 0 1142338.6 846980.4 0 620181.3 1487223.3 1387491.6 932526.3 953624.8 846316.2 459994.2 1195196.4 543012.7 0 1511293.5 1635179.4 1209659.1 418184.6 601583.1 248241 898070.4 731015.5 1166925.6 0 845678 495947 1642118.5 1562739.2 1946430.7 3009576.6 325.217_213.9 C14208;C15190 Promegestone;12alpha-Methylpregna-49(11)-diene-320-dione M-H;M-H Multiple NA;NA 325.217 213.9 3;3 325.2292_223.4 0 0 0 1692887.2 1514610.3 1983175.9 826143.3 1260976.4 2696680.1 4920822.6 3004717.1 1450752.5 1831488.8 953426.2 1650655.5 1727026.9 1624851.6 1862499 1938489.8 4763491.2 7451734.9 2582389.4 870815.4 1872279.9 2097473.9 3322842.8 2889069 1391082.3 2378760 3233643.6 2247697.3 2270549.6 6172526.1 2709174.1 1025895.2 2994637.1 3837320.7 1705459.9 741579.8 2272267.4 263019.1 2530060.6 5220604 2999419.6 2660988.8 1123132.9 3934644.2 1268691.4 2655507.3 1668283.3 1384732.4 1072205.3 1868924.7 1929819.7 2677016.2 1291436.7 4762044.9 4048367.3 1553687.7 3666664.5 2074457.4 3292968.6 649620.1 1408835 1209049.7 5350079.2 1302158 2505971.7 3789099.7 5201160.6 2936948.3 4631879.1 1451419.5 5079197.4 2084834.2 1902561.1 160006.4 1104317.5 3024765.8 4616402.4 2717186.6 2156249.7 2912564.7 1340210.9 929131 336620.1 1766051.8 196514.4 2979250.5 2429764.6 1493359.2 2518225.2 2370519.7 1830739.5 2617433.4 2286577.5 4870796.4 1558282 1675368.6 691330.1 0 1695924.3 1807659.3 578943.5 5584922 1828480.9 2764581.6 1863392.8 5366935.8 3840726.8 980353.9 1722364.4 3689834.2 1573360.9 5559378.4 483005.5 4816376.9 2100097.2 2837125.7 2381412.7 0 3353575.7 2258906.8 1335642.1 3628410.2 5089325 3217984.8 1105128.1 1924758.5 1269158.6 0 5300539.5 2386552.2 2436671.8 1208438.8 974988.5 1659756.7 0 1849620.5 2929970.9 1174091.3 1776588.3 491990.9 0 2035241.6 2734994.6 1876488.5 1921239.8 942634.4 1200537.5 1862494.3 1506353.7 1529894.2 709669.8 4874096.5 1166169.2 2335953.1 1675320.6 1634485.7 2914172.8 1306909.4 1454977.5 1969642 5243010.9 2112891.3 4102508.6 3999727.7 4115931.2 1597805.2 1742933.5 2364797.4 969138.7 809286.7 1967516.5 3280332 891647.6 4753924.9 1166157.2 3844621.5 2114318.6 2204038.5 0 2018371.8 2964893.7 4587952.5 1790809.9 1388845.8 1374471.4 0 2675170.5 417380.6 1288886.3 4212935 6029457.2 3996828.4 1120933 0 0 1022605.5 1207596.5 1614241.8 1820042 2695905.4 3640532.3 1457572.8 1452398.9 3342721.4 1645506.5 1367568.9 2251774.4 2436348.6 4757268.1 2463967.6 1285783.8 2743820.9 1639333.9 9587406.7 1954596.9 2340782.9 2408615.6 3264872.7 2663199.2 1527617.1 1712571.6 3805744.7 2957373.8 1849443.8 1438916.7 3393141.5 1209475.8 3760274.1 1740263.6 2208703.8 2602133.6 1966653.7 2715055.1 656942.3 2206055.4 2331922 3541779.6 962138.4 3415632.7 1327427.9 1677471.8 1715827.9 1042048.9 1064642 325.2292_223.4 C15033 Hydroxystenozole;17alpha-Methyl-2H-androsta-24-dieno32-cpyrazol-17beta-ol M-H Unique NA 325.2292 223.4 3 325.2384_242.3 1403794341 1063076853 1319966683 1248216261 1147339884 1172657873 691057255.7 874499968.7 1420159505 2878218405 1718650475 1169083165 1110447246 729916678.4 1094056503 1386956745 1436827631 1581350993 1710596724 2456891517 3781941171 1613328880 666816449.2 1253854220 1547791988 1483866832 1385302054 1385987447 1815535316 1825371146 1917782188 1294776864 2741181819 2416761112 750626242.9 1747092055 1981640057 1384172768 551208151.9 1733501487 202582613.6 1677765878 2541243312 1674535335 1971444913 807333436.8 1826717051 885338452.2 1293261596 1264392690 1128568690 1116382228 1566181839 1561655904 1425151011 1186548947 2708271069 2223185039 1019460825 1295811727 1343082463 1974973569 901066955.5 871390263.5 1097722539 2654009725 512185728.6 983357134.8 2099409978 2831993079 1777365057 2406996462 1134678584 2057480428 1656405007 1601944033 359137122.1 1123723889 2003703710 2532116094 1622681932 1442914073 1811679866 1101815294 1131463371 317005521.3 1554537866 586053878.3 1212162537 1722999863 580518702.8 1316233652 1092527892 1085284613 1706910847 1686870830 2809218084 1445850152 1441349007 1056864251 1080204267 1384520733 1352485407 747472644.3 3253308294 1695630074 1838594013 1297229526 2746523570 2135026435 960415463.8 1127737666 1806562634 1378870857 3118771690 784299324.6 2088779291 1408414971 1590430669 1884780250 366508725.7 1937292164 1672823258 1398452025 2068946509 2168917886 1360864372 1166047324 1700411259 1279298023 699383216.4 2649284684 1809886568 1523942158 1207068391 1071355690 1386174353 594910933.8 1759192478 2222112958 955731983.3 1496878767 424270013.3 478641685.6 1553253654 1728537047 1702150751 1737834505 1209407234 1131282707 1527421978 1507890762 867179749.5 577588909.3 1821840251 732473428.4 1675735784 1135152897 1056672011 1696116016 1038983928 973950908.7 1305824499 2756789764 1586814897 1756268246 2294431563 2163645174 1039972022 1299684379 1797786085 917394647.1 883669943 1655139831 1590203835 963712186.8 2764419893 803120617.7 2950115182 1341637747 1417030398 690873014.1 1210928427 2691088559 2326182749 1282692308 1308021656 1213751432 891553603.7 1791565760 318801802.1 1051522261 2144848765 2532210251 2383851168 865699860.8 2144946156 1397026017 1086179650 996981597.4 1430042739 1423543049 2114309473 2015211875 941287292.5 1254592679 1828704793 1127832318 937414764.7 1346053469 1477010819 2172471655 1826700529 788025371.2 1851960842 1292616118 3936000385 1665590164 1298623945 1367794665 2669980267 1714391298 1355159804 1344070482 2067426541 1472451984 1241028444 992858822.2 1867899529 1062850066 2724896250 1689595229 1109389847 1540143276 393560567.7 1738978309 224025492.7 1600016833 1628060750 2017769407 246586940.1 1887050683 1046105211 1430732096 1376055666 963316634.4 997460224.7 325.2384_242.3 - - - - - 325.2384 242.3 4 325.2748_221.6 0 0 0 4151281.9 2215800.7 3147669.1 991940 2297595.4 0 2208006.5 2769943.2 1844309.1 1763642.9 159649.2 1479085.1 0 1031665.8 2862761.4 2019671.9 0 0 2017369.2 1200799.7 1268562.8 2264749.4 3803810 3415317.7 1245947.5 1572595.1 2769799.2 1389789.9 3106102.2 2421275.2 1432153.1 1002779 1399416.2 1493735.1 1761480.7 2580508.3 2708390.1 807583.2 2048192.2 2925402.2 1813956.7 2742086.2 3145925 0 3160569.6 1041044.1 2045268.7 1947798.5 1837021.3 2938056.5 3635137.6 2293289.9 1842367.4 2370249.1 1396271.2 2378132.9 1294205.7 1593511.2 1941797.2 897611.7 2055930.5 770390.1 0 1479420.7 2686028.2 3274059.3 1711906.1 2424027 1447363 2205307.4 2784929.6 3056223.3 3481894.7 443040.9 1727568.6 1651995.3 4355584.8 1712462.4 4553395.3 1744447.6 1664141.7 1861388.1 1448840.4 1801475.6 1245402.7 3128148.8 1219253.7 1204506 1285493.1 1458175.7 2978363.6 1158833.4 1295356.7 2013590.8 2452413.4 2885531.2 2180042 1400938.1 2716941.9 2932524.3 1894503.3 0 1007987 2742933.4 1476746.3 2323412.5 2274802.3 2029952.1 2897937.4 1933041.1 593248.1 2149906.4 589807.7 3239848 2683436 2569027 3341114.9 919575.4 2506855.8 1332148.4 2489578.7 1938438.3 2284304.6 1065050.8 2014378.2 1522236 1223932.3 1453312.6 2107853.1 2422582.9 3592493 2185773.5 1984568.4 0 770357.9 3395743.6 2334923 2066740.1 981256.9 644199.2 1289247.9 2974437.2 1765082.8 3661567.3 4426143.8 1785125.6 1121878.3 2707070.3 1604891.5 1294978 1695420 2072632 2007330.1 1661554.7 1747383.7 2376347.5 1993953.4 2578807.9 2191422 1338377 2180294.7 1941483.4 2829621.1 2260447.9 3036775.3 4436175.3 1466318.6 1783835.8 1442586.8 2124857.8 3828880.6 2262667.9 937658.6 1986760.1 726078.6 2043412.4 1670557 5556342.6 2239853.3 1963401.8 2236064.7 1709220.4 823946.5 3177260.9 1072140.8 1128818.1 2922335 1658353.5 2411808.7 0 1778884.1 1125506.6 2508680.9 2236690.7 0 1623785.6 1617850.8 3139435.5 3753952.2 1513510.6 3462722.7 2910141.1 1471973.6 2076088 2415094.5 1844229.5 1255268.3 1779499.6 2674598.4 1761816.6 2040243.7 1656139.3 1400359.8 2701047.6 1017494.3 855710.4 4100487.9 1626959.5 1585655.8 3172343.5 2231928.2 3879570.7 4209249.1 1976888.3 1235421.1 1598841 1231253.1 1444004.1 1525061.9 816128.7 1360541.5 1850228.5 1288069.7 1685835 4284206.9 1610307.2 2115798.8 1258091.8 1889724.8 1274089 2420571.2 2116667.6 1563241.9 2625607.1 325.2748_221.6 C02117 2-Oxophytanate;2-Oxophytanic acid M-H Unique NA 325.2748 221.6 3 325.3442_240.2 10172179.8 7668555.9 10034696.8 8999125.8 8140429.2 8325775.3 4768643.9 6068615.2 10424534.8 20342235.3 12334106.8 8271549 7785650.9 4752424.2 7284003.4 9961591.4 10226618.3 11111575.6 12051395.1 11658025.6 26643439.7 11729324.1 4474107.6 9054316.2 11258442.8 10878786.1 10217131.4 10111162.8 12993048.4 12333607.4 13815473.6 8862856.6 19714797.8 17234870 7740733.7 12214649.7 13672285.3 8445265.9 3581930.8 12067809.3 877231.7 12018932.5 18450918.8 12401195.2 14161860.6 5592354.2 13269890.9 6158780.6 9290384.1 9158808.5 7125821.4 7968672.5 11561490.6 11443929.8 10215459.9 8271756 18642740.2 15094666.8 7167712.5 8637148.4 9351840.8 13502105 6415148.5 5996604.6 7370666 17435036.3 3390111.5 6801922 14898585.7 19614240.4 12396686.9 16813693.3 8317978.9 14712085.7 12302558.3 11845315.8 2296697 7888826.3 14507811 18128211.3 11804521.4 10382402.9 12757655.5 7829685.3 8015151.3 1999980.3 10857452.2 3785675.9 8340578.9 12235326.1 4022751.5 9392820 7296624.8 7748653.3 11984856.4 12158677.7 20337791.4 10528954.2 10637737.2 7696703.2 7425215.1 9915330.8 9390118.1 5010723.8 23590051.5 11340260.5 12993707.1 9128399.2 19930733.7 15254464.7 6565958.4 7665602.6 12690922.2 9856191.1 22562559.2 5327353.3 14718257.2 9666379.8 11116987.9 12877966.2 2189383.2 12696936.5 11089728.8 9374112.8 14125965.2 14778084.1 12958470.4 7718076.3 11420806.1 8331579.2 4237010.3 17788610.5 11935096.7 10157475.3 7856572.2 6834316.9 9122363.3 5031878.6 11518423.8 16470255 6684835 10378687.5 2742760.9 3077968.3 10932418.2 13098086.3 12565759.2 12714671.6 8696073.5 8535982.7 11239656.2 11090367.6 6340026.5 4262059.6 18805376.6 5316338.1 11848916.6 8425630.7 7833813.7 11999031.7 7651436.9 7036707.2 9249498.7 18438550.8 11049611.3 18024202.5 15686482.3 14171650.5 7302974.6 8921055.3 10684862 5517632.9 6213089.4 9654252.6 10636408.6 6603249.6 18598243.4 5841086.4 19594083.3 9310125.1 9778513.7 5064057.6 8358944 18345890.1 15695558.8 8805705.8 9023684.5 8478811.3 6407130.2 12329156 2391251.5 6703679.8 14884167.8 17095064.1 15859844.8 5913542.3 13053059.3 14379329.7 5202714.2 7419907.7 9792663 11038438.5 13989578.5 13126605.3 6470828.7 7935433.9 9554199.7 7923176.3 6773635 8089639.7 9223146.4 13015762.1 12671497.5 5489197.1 13071301.8 9400798.7 28901050 11937854.1 9746333.2 10003792.7 19230793.5 12579001.7 9854405.8 9701007.4 14831044.1 10389610 8819298.2 7030947.1 13176675.9 7607787.4 19411739.9 11786726.6 7615124.2 10731945.5 0 11570467.4 1900497.9 10076173.5 11437754.3 14253739.3 1532962.3 13012353.3 7192494.9 9780522.7 9784277.1 6518359.2 6358476.1 325.3442_240.2 - - - - - 325.3442 240.2 4 325.4765_101.1 0 0 0 0 62834.4 65568.3 105531.4 56489.4 116721.7 71639.8 66006.6 104483.3 107116.7 77441.8 77963 227347.1 75025.7 75266.7 57369.7 0 68738.7 79044.9 0 60192.3 0 0 0 127233.3 5491657.4 90395.4 83933.5 0 0 65313.6 96738.5 0 75767 0 72299.7 75024.2 105174.9 108269.1 0 257869.6 84206.1 288865 0 69312.9 0 0 0 0 0 0 0 0 65035.4 61546.1 0 0 0 0 0 70556.5 185862.6 0 69318.8 0 0 0 4025490.8 0 67510.1 0 0 0 0 182868.4 61544.9 0 0 0 0 0 0 76680.4 83476.7 0 0 0 96693.1 61707.5 89834.7 0 0 0 0 0 0 0 0 0 0 200425 0 232765.4 0 121649.6 0 227088.7 0 175564.1 0 248817.4 188937.5 218915.8 206499.5 0 284917.1 0 226034.7 662019.5 184853.1 0 328249.1 0 205831.2 204406.8 151788.7 265704.2 152921.8 290536.1 197731.4 189001.3 172250.6 291772.6 0 0 0 0 199864.5 198188.6 225657.5 267108 281216.4 0 0 0 0 969365.2 2725104.3 357153.8 186493.3 0 1172219 0 101572 113966.9 16781.1 633865.1 9686.4 28363.3 0 1016079 160538.5 174892.2 0 272915.2 0 818816 0 0 62540.1 260641.8 0 0 29981 0 0 41920.4 0 0 294958 0 0 556262.8 26111.5 0 8624.3 0 0 0 327433.9 170786.4 173.7 175566.9 0 0 0 62109.4 0 0 186471.6 0 144921.6 253165.8 170708 0 961945.7 0 480448.8 776499.8 79857.2 0 0 0 0 231984.2 0 0 251031.5 167677.4 0 0 0 71557.1 150386.5 0 327853 197084.4 249487.1 180218.8 0 0 0 119062.9 206974.5 120689.4 0 0 0 77548.1 202758.9 0 0 0 0 325.4765_101.1 - - - - - 325.4765 101.1 4 325.6672_176.2 221739.3 250762.1 145998.1 160575.9 183291.3 263510.9 140438.5 167758 183562.2 0 0 155112.7 369348.2 271941.3 144664.9 2045899.8 146388.2 188870.2 169243.2 153920.9 896679.7 130376.6 173480 151091.1 571162.9 245334.9 291678.5 129738.8 160635.1 1050527.1 85727.7 908726.7 290838.3 157463.4 132899.4 195495.2 0 162869.3 174413.7 0 209655.5 119201.3 151755.6 123391.8 0 158613.1 142828.2 126736.3 223533.2 207222.5 0 111156.1 363561.8 327690.6 0 148045.6 248916.9 35416.4 35786.9 569497.8 69367 558064.3 23894.5 1608834.6 141599.4 27537.9 62706.9 34508 49312.7 11444.2 685494.1 609751.3 136644 17821.6 352624.9 359128.4 165675.4 16015.2 80801.6 548278 315452 142321.1 418406.7 611066.9 0 14599.3 595069.4 0 715369.7 14083.5 76255.4 823897.5 31592.9 454905.7 0 0 303990.2 320948.3 319309.9 222494.2 184557.2 118701.4 127740 1079530.4 0 0 0 0 0 67671.6 0 0 0 430320.5 125712.2 767166.8 304296.2 442070.2 201394.6 0 0 58258.4 50727.7 122977.9 0 155784.5 105712.1 0 141785.9 0 1078629.6 94453.5 82341.6 81766 134590 570168.4 119021.7 532958.3 135736.1 0 1681230 100777.1 154524.2 76814.6 308088.2 198662.7 272245.5 298787.1 120854.1 979804.1 231644.9 311409.1 90147.1 28112.8 229954.1 555946 1191029 0 487268.8 0 62678.7 0 683845.9 49595 0 0 0 0 171407.4 381315.6 3037.8 0 578535.7 154517.3 142832.3 0 32060.4 71062.1 0 0 0 873.9 986357.8 0 0 17000.8 0 255706.2 693894.1 0 0 123215.8 1030.7 0 128906.4 120376.1 552093.5 741071.9 87070.6 144996.9 681589.2 547809.2 0 89801.5 275046.4 0 803485.8 188830 304984.4 800536 227242 0 105881.9 129650.7 0 166146.3 0 76479.3 85831.5 1605971.9 0 60097.8 86323 99173.9 0 0 1118053 68824.2 110133.1 0 250311.3 143362.5 89570.2 270109.8 196134.5 60951.4 95156 115472 0 88666.4 0 0 0 78420.8 86705.9 112722.4 811813.4 325.6672_176.2 - - - - - 325.6672 176.2 4 326.0642_19.8 237022.2 320037.3 233634.9 703431 238691.8 228792.3 0 0 355755.6 328624.1 309543 0 233901.4 215564.7 242697.9 189139.2 225939.1 211353.5 347304.2 766436.3 251377.9 602294.3 170285.9 202843.9 0 230642.3 273735 841205.9 525465.5 213692.3 229110.5 213361.4 228241.6 182615.1 2439952.1 248363.3 0 224462.1 240484.8 642846.2 163627.2 181332.2 0 271027.2 275475.5 582433.9 238701 233775.1 193827.6 204042.4 0 0 0 0 167302.3 0 168697 203258.8 113869.2 165695.3 1830896.4 804781.1 1059003 118414.3 387060.1 304927.9 449536.5 441780.4 335587.2 858048.2 1248373.7 0 154208 477487.1 0 0 14679.2 348604.9 332281.8 821152 380880.4 326858.5 521697.6 83098.9 282475.4 134034.3 144028.4 212483.9 177826 237466.5 152642.5 0 512378.1 284540.8 43354.9 205140.3 286550.7 66265.9 106607.4 0 329481.8 0 179770.3 340172.8 430150.6 316831.9 295764.9 871833.5 244037 469847.1 409676.9 290601.8 357745.2 256703.3 418065.8 235634.2 353270.4 168409.1 285386.4 0 155278 858019.9 170114 230369.1 154467.1 193042.4 1248767.4 192330.8 208137 251698.1 168128.1 315425.2 162884.6 184039.9 152183.3 286762 154031.8 0 186447.5 166913.4 234828.9 674737.3 283992.5 184850.9 296586.4 328955.2 0 0 2200613 220550.1 0 0 217878.4 0 0 0 0 0 134155.3 229153.9 199257.2 234894.2 84760.9 95614 163154.8 0 131840.5 111735.6 210760.7 202313.2 137014.2 180925.6 1004566.3 131984.7 0 0 319300.7 469104.1 1120248.9 1161711.7 320606.9 157973.5 117797.5 174460.6 262312.9 140362.8 392387.5 169165.4 1167255.3 1011292.9 155428.3 187220.9 189321.8 1276710.1 360377.3 337854.1 0 0 392426.9 294426.5 105839.6 99158.4 365623.3 0 198297.6 221714.1 720118.7 458309.6 269742.5 1541233.8 381209.5 328483.9 920392.7 965680.5 142120.6 392853.7 278991.2 399241.8 0 65377.7 165046.4 265472.6 0 0 310518.7 353040.7 476467 148499.6 288879.1 1524801.5 374737.8 691222.6 129372.2 197969 0 143808.8 93102.6 179628.4 129395.4 0 122221.8 891690.1 90520.2 78071.8 91435.1 155481.2 62460.3 326.0642_19.8 C18527 Fluazifop M-H Unique NA 326.0642 19.8 3 326.0872_31.8 9989410.2 652205.8 1967869.3 2295246.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343516.4 0 0 0 2340756.7 3804316.3 0 505880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3366194.4 3215325.9 963430.3 2852877.5 4168536 3081623.8 0 0 0 0 830977.2 0 0 0 0 0 735509.5 0 0 0 828577.8 862407.9 0 0 0 0 4870097.2 4136642 1684543.4 0 0 0 900714 747780.6 812725.9 0 0 776674.1 0 1710655.3 0 0 0 0 0 0 0 0 0 5161669.5 7463598.9 2149066.1 405886.9 5174753.2 4460331.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6378487.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6720683.3 3316000.9 0 206332.1 3243609.7 1781130.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2427867 2790846.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6352138.3 8405842.1 328785.4 1307058.4 5051896.6 2590796.7 0 0 568067.7 0 0 540862.4 0 0 0 0 573145.5 0 952358.7 0 0 0 0 0 0 0 2847571.7 3642271 0 0 0 0 0 0 0 562035.4 0 0 0 0 542855.5 0 0 0 0 0 0 4147399.4 3796121.5 1200295.7 10945910.8 326.0872_31.8 C13721;C17757 Cyanotriphenylborate;2-Descarboxy-betanidin M+Cl;M-H2O-H Multiple NA;NA 326.0872 31.8 4;4 326.1337_240.4 1242074.5 1150924 1097602.9 1334533.5 1534789.8 916548.2 651869 1064513.9 1403605.9 2187429.6 3944562.8 1585513 1081783.2 785822.9 954020.8 1319085.5 1304856.2 2347845.3 1782309.2 2172451.4 3246529.1 1342853.3 707302.5 1719932.2 0 1926662.5 1352529.4 1258924.9 1681028.8 1718620 2155405.2 1507387.6 2566242.6 2446893.8 782528.5 1383912.8 3595810.5 0 641540.5 1341847.8 0 1581677.1 0 4350061 3081511.6 833551.4 2355393.3 822694.6 1245142.6 1395753 1710457.9 974802.4 1320088.9 1869407.3 1081781.2 1013911.8 2255744.4 2655269 1139142.6 1240644 1376657.6 3481555.1 829479 1017802.1 1210036.8 5053106.9 639903.8 2373783.2 1852179.7 2624685.7 0 2760631.9 1235908.5 2456241.7 1792535.6 1733229.6 468595.2 1225825.7 2129343.7 0 1698965.2 1650893.9 1712612.8 1223264.7 1230129.1 448410.3 1672662.3 557434 1178853.6 1844610.6 705445.5 1451282.4 1166501.2 1755967 0 1656827.3 2500656.1 1505810.6 1809054.7 2250848.2 0 1428917.8 1138547.7 465682.1 3550301.1 1698712.7 2130146 1193553.4 2982189.5 2420801.5 0 1130425.7 1487737.9 2050753.4 3506884.4 652518.6 2283911.4 0 1745666.5 2316916.7 0 2572064.5 1584608.4 1382288.2 3004776.2 4060937.6 1251048.3 699029 1906750.9 1215279.9 439511.9 2475888.6 1648724.3 1140450.7 1912050.4 806317.4 958239.3 0 1836287.7 2335087.4 766787.6 1472624.1 0 239749.6 1508928.9 1622399.1 1576450.8 1274310.4 1606156.6 911599.2 0 3888283.2 936722.8 1973785 0 0 1784101.5 1643258.4 2016711.6 1758273.6 1371106.6 981923.8 0 3283478.2 1377407.6 2976818.9 2239672.2 2087393 1364276.4 0 882113.9 798164.6 0 1353279.7 1559977.2 0 3256855.9 618609.7 0 1291795.5 1516755.9 639033.9 829887.6 2656629.5 2508459.8 1175130.5 723996.2 1371352.1 1124021.6 1816074 143327.1 1094149.6 1954037.4 2891364.1 2222650.4 647730.9 2040882.4 1904394.6 1891976.6 1187894.5 1569856.9 1360448.8 2194467.1 3408388.7 835844.1 1170973.4 2231274.9 1044354.7 860368.7 1214401.5 1633379.7 2400625.5 1832541.6 1321303.9 1751649.4 1236327.1 4293708.4 2541873.4 1387143.3 0 3465413.8 1917762.1 1275634.1 1328647.3 2354525.8 1384635.9 599169.8 806316.2 1943537.1 997994.4 2626467 1933492.2 884601.9 1892067.5 0 0 0 1984534.1 1924562.1 0 0 0 1094661.6 1353055.9 1332370 836527.3 429929.9 326.1337_240.4 C10912 Buprofezin M+Na-2H Unique NA 326.1337 240.4 4 326.1867_171.5 11527825.9 17811335.3 7743243.2 7615753.8 8515026.2 13549966 1184290 6454140.5 1297779 1567640.2 3090272.7 8611762.4 1211813.6 13370200.9 3163788.1 0 6444699.6 13346942.1 8637253.9 8819856.1 2497881.2 4993777.1 5614855.2 1922042.7 8273176.3 19823395.5 19878938.9 1742262.9 3881789.2 0 2520761.2 3548507.1 0 3515691.6 2124767.4 11184010 0 4929474.2 6719343.5 0 1686172.1 2092687.3 2874605.1 649122.1 3130837.7 7146814.4 0 3451361.9 15119606.3 14552061.2 3968733.4 3263567.6 6090481.3 5976896.6 994947.7 5439708 4433349.8 2511842.5 575269.8 131601.2 4276012.5 20766550.5 1644358.7 38204944.9 5856127.6 1998019.7 1589094.5 1611811.6 1943811.2 3485546 1995945.7 39853029.5 1589943.4 2088668 8345744 8540374.9 7455098.6 202708.7 2408585.5 9472720.1 13943627.4 6899845.9 13107253 13649695.2 0 565263.5 115691.1 0 318147.4 1730981.3 1117576.2 0 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940843.4 794751 866104.3 737851.4 978515.7 300998.5 853934.4 651400.7 732198.9 936225.8 802981.4 798555.1 795391.7 790356.4 1002282.4 1668636.6 1337104.3 1618460.7 1242152.1 1684983.9 1255479 938966.5 1522896.3 908569.5 1190787.7 1542953.4 901425.6 1798743.5 882969.5 1212855.7 826939.2 929409.5 857490 1080091.7 1019761.9 1073064.7 875602.7 830771.2 834027.6 1025639.9 1103440.5 799155.6 753837.7 810579.8 867222.3 833967.5 912848.7 736428.9 740514.5 694202.6 733580.6 812026.5 770326.3 790657.5 870909.6 326.9298_179.3 C11009 Chlorbromuron M+Cl Unique NA 326.9298 179.3 4 326.9639_39 0 0 0 0 1190282.5 290476 312820.7 635397.2 870206 878204.9 0 518883.9 1102702.7 942718.7 1470464.5 500753.5 425995.1 1030293.5 0 1497480.7 1424995.9 1460798.6 845347.8 0 3002783.7 0 0 0 3408287.8 0 2084809.5 968491.2 0 912092.7 880753.7 0 0 2186324 996573.5 0 1235626.2 1119099.4 934432.3 902829.8 0 1099722.9 1299250.1 1214415.4 0 0 0 0 0 0 1424273.5 1064738.3 468760.3 626877.6 2790018.8 1110712.2 1614082.1 0 1222975.9 1080734.1 1631968.7 611961.8 2764502 514172.6 3075009.2 1520372.5 0 1992221.2 1586297.5 3504548.8 0 0 1534289.3 1765700.1 785426.1 1553310.6 0 1289491.2 320733.1 509688.1 622473.4 1689972.4 601066.4 705567.6 684847.4 587933.3 1132843.3 0 1317527.6 1830138.4 624466.6 505117.1 1133060.9 0 0 0 0 0 0 1020869.6 1205951.7 991432.2 3144860.8 1734056.9 951243.3 736171.2 1053467.5 0 1043902 417913.1 1344752.1 1619913.3 0 0 914044.2 786708.6 0 0 2126178.5 0 657337.5 889395.2 0 0 1218813 2731972.8 1102554.7 0 0 0 432566 1670064.1 557927.6 0 568341.6 376869.3 0 933393.7 0 0 0 712339.4 0 0 0 0 0 0 954353.9 0 1628788.4 555912.1 492130.9 0 0 1030949 2069704.2 1496604.2 0 504310.7 0 315040.8 418412.8 1398784.7 0 941247.5 1007786.7 0 576292 0 0 0 0 1751937.4 672751.2 2202152.7 2879503.1 2570535.8 496209.2 0 0 0 2250039.9 0 969277.6 891547.8 609611.3 359340.7 0 1627744.2 679648.4 1760480.5 0 0 0 0 0 0 814225.3 707087.8 1278901.3 1570676.4 1464784.6 679957.2 1276899 0 1905540.8 1783955.6 1777717 3615609.8 1256429.1 1323664.2 1553662.3 1662196.8 1372823.5 749910.3 2251060.8 1356703.4 0 0 381442.6 495835.5 0 628181 328774.5 390238.1 1128363 419616 482307.6 597263.8 0 490129.5 1863490.6 2332930.5 0 0 655319.3 734873.4 0 0 0 0 0 326.9639_39 - - - - - 326.9639 39 4 327.0591_221.5 0 0 0 0 938059.9 0 1254495.4 0 3944203.2 0 697459.2 972446.8 822986.3 0 5558539.4 2085427.8 8701203.2 3337420.4 2469334.1 0 0 0 4795581.7 5541647.2 93764.5 0 0 0 0 7319236.5 3988149.6 0 5071667.4 5075447.6 0 1955245 2248658.8 3150190.7 3614181.8 1371251.3 0 673560.6 907845.5 1383850.3 2765167.6 3043491.9 0 1093143.1 0 0 0 0 0 0 1303986.8 943761.9 4838257.4 2492985.1 1387783 1613945.8 439266 1322635 314023.7 2998388.2 1087591.9 0 0 241410.6 1196682.5 9860596.9 1323054.8 2224066.4 930188.9 3893186 0 0 1512289 1259638.5 2597026 0 1454935.7 0 0 2711985.5 3783273 0 2499430.8 2114881.8 2465922.8 3706550.9 10969262.9 3258454.7 6215737.7 1313927 3024044.1 0 0 0 0 0 0 0 0 370884.6 0 0 795061 892374 468062 510580.6 393022.9 1668194.9 1451800.5 461620.2 480362 1990387 0 4135111.4 3886988.8 0 1670639.1 0 512139.3 0 2325522.1 0 7163603.8 3183275.1 2582454 0 1527641.2 8928339.2 1278236.5 2154583.8 7548817.1 1850566.3 0 0 5071130.7 775056 5148234.1 0 1955151.9 2930390.4 1566366.6 0 0 0 0 0 0 0 1315990.2 1118576.6 9870626.3 4340281 1945625.1 1521122.3 1844572.9 0 0 0 1948312.1 475464.8 1284116.3 0 169097.7 0 4607838 0 3342269.8 4601386.2 2897048.1 0 0 7821831.1 1874873.6 4326967.7 1477009.7 0 5697376.3 0 353033.1 0 0 1155345.1 0 4136575.5 738147 4049773.9 822447.9 1760269.1 0 0 0 2563339.4 0 0 0 0 0 0 0 538432.9 0 8802685.8 4508340.2 2158136.4 0 3032546.8 1265689.1 1654143.6 0 186864.1 0 1404535.8 0 2177113 1657465.1 0 0 78122.5 0 0 2697206.3 0 3963206.9 0 1717049.8 0 5341305.4 1945814.1 2411381.9 1719556 0 0 0 5724198.2 1512379.8 1767527.2 1530270.3 0 0 0 0 0 0 327.0591_221.5 C01655;C03851;C07026 2-AminoAMP;Adenosine 5-phosphoramidate;3-Amino-3-deoxy-AMP M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 327.0591 221.5 4;4;4 327.0794_64 0 0 0 0 0 182005.5 201912.3 0 120903 158493 168670 150319.5 122150.9 0 0 0 0 0 169168.5 161858.3 148385.3 121366.1 113269 0 86657 0 0 128734.7 187657.2 43758.3 0 0 203669.4 105958.9 112962.3 190403.3 0 41982.4 0 167502.7 67870.7 146151.6 0 82644.7 108158.4 145541.8 0 0 0 0 0 0 0 82258.5 101822 146382.3 0 132262.5 229384.4 103895.5 130762.1 130681.5 183474.7 91812.3 139231.7 173543.8 201434.8 85772.4 274389.3 316416.2 106084 0 88479.2 100128.3 0 76153.6 87135.3 123377.3 57030.6 137866.2 257918.2 137834 256566.9 0 0 163465.6 95689.7 156640.7 95496.3 142161.7 0 196733.4 129366.5 86209.8 0 0 108550.4 0 0 89588.2 95779.6 0 0 176591.6 79099.4 0 244535.3 58082.6 0 86350.1 141156.4 130398.9 0 70642.6 0 179185.6 0 122804.5 0 158187.5 0 146149.4 106141.6 0 140360.9 0 0 73785.1 0 0 88768.7 275775.6 0 150826 79050.2 0 0 0 164432.8 0 103039.3 0 0 136461 0 0 0 182243.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111556.1 156613.4 0 0 0 0 0 126841.6 0 0 0 0 0 0 0 120589 0 0 0 142720.3 0 0 111345.8 0 0 104727.9 0 0 0 159849.1 166818.7 120988.6 0 0 0 0 0 0 0 143393.4 75095.6 186756.6 0 142457 0 0 219073.8 69003.7 0 256687 0 232702.7 0 178078.9 0 0 0 0 0 0 0 87119.1 87892.3 0 0 0 154676.6 0 0 0 0 0 98231.3 146995.5 0 0 0 70142.3 76142.5 0 0 0 0 0 327.0794_64 C20235 (E)-2-Methylgeranyl diphosphate M-H Unique NA 327.0794 64 3 327.1242_229.9 0 2881198.4 4257111.8 2832521.8 2080278 4665941.2 1005875.3 3345921.4 0 0 4958872.7 4899243.3 2500567.2 1389449.4 4389422.8 3279204.3 2511103.4 0 1997020.4 5426288.6 3925925.5 6744765.5 883694.2 2559070.4 2286884.5 3752627.7 3438204.3 1744267.6 5748577.1 4587159.1 3176794.9 3758755.3 2328464.8 0 0 1437506.8 3941354.7 1855245 1775392.9 3821406.9 268166.4 1750204.2 7449252.1 4783034.6 3493434.1 3996220.6 3695028 1854075.4 3302741.5 3309210.3 3113689.7 3896943.6 3439911.9 3811736.3 5640685.1 3312983.2 2097008.3 2454665.3 0 2211004.8 0 1623638.7 3040090.2 3851695.8 1728453.9 4069528.8 3628633 2468105.2 3466963.4 4020327.3 1273646.8 3152679.7 2000159.3 5807105.4 4136006.8 4683929 395109.4 2314465.3 4339473.5 5052443.4 982429.1 4692027.6 4219057.5 2736338 1246410.1 3658349.2 0 1500591.6 3028736.5 2752133.6 1335121.5 891818.5 1533612.3 3236313.9 3974892.5 4527772.3 7557619.2 3987083 4164620.5 3616541.5 3200524.7 3915247.3 3842812.2 2540649 3079757.6 2277787.2 4810768 3503411.8 0 2480102.1 3988114.4 2137668.9 5871349.3 0 4136796.7 1793750.6 6594117.4 3342708.5 3310264.6 2490667.7 717636.6 5235944.8 2287155.7 3703998.8 4011089.1 5791366.6 3227699.6 1899461.3 1918603.8 2663127.2 1158048.4 2907781.3 4527601.6 2970115.2 1308254.9 1654740.3 0 1486287.4 1652760.4 0 3850361 0 921551.7 1219300.6 5274435.2 5295462.4 6021124.2 3810282.9 0 2901465.1 3558254.2 3769136.6 3423189.6 1852997.8 5495843.2 1921057.9 1467961.2 1512037.9 1221911.4 2964111.6 2957503.6 1943905 0 2619709.4 7318004 0 2757611.2 3891409 2979238.6 0 1356899.9 4388022.4 693121.8 2928884.3 2625406 2033007.1 2352929.1 1886763.8 4717018.9 0 3247663.6 2250798.3 3634544.4 5057395.9 5871996 3112014.8 2958929.6 3896505.4 3346386.1 0 495622 2351885.9 6130810.3 5366732.5 3617781 5201125.2 4568148.1 3702955.7 2695998.2 2767565.1 3431762.8 2844771.2 5898474.3 2109432.2 3193239.8 4134450.5 2591664.8 0 0 1492190.7 0 1643650.8 7743564.2 1096958.8 1722159.1 2108797.3 4009635.1 0 5683272.6 3145454 4302587.2 2220572.1 3478492.4 3036213.5 2308410.7 4516971.1 2339748.3 0 3328673.2 0 0 2966337.2 7112038.8 4270659.1 0 0 2621678.3 2614468.1 0 3016312.8 1170748.5 2318235 3505961.1 0 3243241.6 2778299.9 1630736.8 327.1242_229.9 C09258;C09272;C11012;C17482 Decursin;Libanorin;Pencycuron;(-)-Deltoin M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 327.1242 229.9 3;3;3;3 327.1455_261.4 16821168.7 9953256 10286477.3 11137893.3 15435817.5 9641550.1 6864112.3 9345808.7 15874337.8 34123647.1 20057363.9 13348278.3 15106776 9129026.8 13461991.6 14885850.5 15706681.7 20859730.4 22452171.1 24763356.5 35246134.8 17447905 6581978.3 14840066.4 19407662.2 14839840.2 13854472.2 18743737.6 18650145.2 20923350.5 21175695.1 13835389.8 25515368 31206430 8975647.5 17602634.9 20292280.6 18595400.1 5764570.1 22812015.8 1425211.9 19437004.6 30577348.1 20733464.1 28466865.4 8765066.3 22174208.8 10249877.2 9985990 13406967.9 13123886.7 8871519.7 17386128.7 18025258.8 13176993.7 14976697.7 34706544.3 21469498.3 14109590.1 16428518 14792788.1 21445526.7 11165554.1 8170888.3 15329195.8 27417617.7 7494369.4 12622799.5 24523512.2 32271110.5 21603324.4 25163767.5 11327780.1 23487593.2 17452307.7 10471844 5069820.9 12684632.1 23992914 25850955.4 15080044.5 18036473.7 16944362.7 13986080.5 12843784.2 1691120.8 17657282.7 8628516.8 17674131 20183931.2 4834382.2 14313376.8 10928153.2 16946114.4 19651416 22180869.5 32337421.2 14294135.1 14399517.7 9885548.9 9570726.1 14418667.3 14256788.8 8949349.8 34946468.2 23202056.2 22731480.7 18247711.9 30601100.1 26653974.9 11539789.5 18093064.9 18615634.2 15446719.7 33922688.9 8743189 21668908.7 18181469.4 22120949.4 19936168.6 3806556.9 22014414.4 18140718.3 13528953.8 22744012.2 25463709.5 13515558.3 12419901.3 19540481.4 15806377.8 7540174 27454415.7 19457137.8 21334925 12766472.5 12915171.8 14205508.8 6778615.5 15500053.2 27117477.8 9817606.1 15989369.8 4820214.9 4554079.7 15827294.2 21998562 18120517.9 18326376.1 11466932.8 10188598.4 16807323.4 16402649.9 9883116.2 8506815.6 19929920.3 7485976.4 22318240.1 15739497.3 11268138.8 17159129.5 12951727.4 8335128.1 17157429.7 31169861.5 20528512.1 24726320.9 20540802.7 22102439 14999157.4 17100787 20068015.2 10283990.2 11840207.2 16812187.3 16499055.8 10899200.5 27792643.9 10822282.5 34376313.8 12727321.3 16932323.8 10190316.1 13039942.7 30852722.6 27875637.1 13647383.7 16498165 14291234 7578491.2 20200667.3 749058.8 11889678.9 22511162.8 29615885.5 26463733.8 10263997.5 21191056.3 13896567.4 7640286.8 9645404.9 15985578.5 16209375.7 25237574.2 21999556.5 9597629.2 16995397.8 18835035.7 14227162.2 8872946.4 17604519.5 13236802.9 20207117.1 18762953.1 4464472 20152041.1 16223117.3 35205094.5 23785440.3 16658753.3 14361374.6 32780496.3 21319306.3 15907652.9 14150603.5 24234514.6 18933486 15385894.9 12318100.7 23026268 15491093.4 32358448 14503835 13680681.8 18806233.6 205390.9 19308424.3 2321230.9 23395107.8 18984912.2 20476525.1 2830287.8 20222942.8 10427165.5 14759416.6 14850633 5707768 13598366.3 327.1455_261.4 C06167;C09965 12-Dehydroreticuline;12-Dehydroreticulinium;34-Dihydro-7-hydroxy-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-(methyl-14C)-isoquinolinium;Rhododendrin M-H;M-H Multiple NA;NA 327.1455 261.4 3;3 327.1781_261.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7087429.8 0 0 0 0 0 0 0 247996.6 0 10485691.3 0 0 17881184.2 0 0 0 0 0 0 0 13083625.7 0 403400 0 0 1860923.3 0 28557585.3 0 0 4775857.2 0 0 9770022.3 0 20066231.3 5588854.8 2509948.4 0 0 0 23170292.9 0 0 0 0 2576487.7 0 0 0 0 0 20180598.7 0 0 2404808.2 3141898.5 0 17681005.6 0 10195124.9 5968014.6 2383597 0 0 0 2437053.4 0 2441181.7 0 0 0 0 0 16360749.8 2513412.9 14016212.4 0 0 13680999.4 0 0 19996216.1 0 12192910.3 0 0 6581662.9 0 0 0 10373258.8 10779045.8 26054496.2 0 3293079.2 6986909.2 0 0 30550114.4 1489663.7 20424236.6 5449357.5 0 7808109 0 0 15131917.2 0 0 25243639.9 0 0 0 0 1540024.3 24240861.1 0 0 5934914 3017329.5 0 0 10331568.3 0 0 0 0 0 0 18233930.1 14499094.9 14691855.3 0 75101 0 0 4655485.8 4345375.2 0 0 0 15412758.1 8613584.9 0 0 0 0 28448065.2 0 0 0 0 0 0 18479742 0 11385258.4 330237.7 7255580.6 0 15940849.8 0 0 0 7769019.9 0 0 0 0 0 0 0 0 0 0 0 0 26406229.1 0 0 0 10398072.9 4341134.1 0 0 0 0 0 471115 0 80129.7 0 0 0 0 0 19765681.8 2196202.7 0 18787087.7 0 0 19191797.3 0 0 24439915.8 0 9386989.6 0 0 6179345 0 0 0 0 10173926.8 0 0 9494212.7 0 0 0 0 12025528.1 0 0 2693176.9 0 0 4699661.6 0 327.1781_261.3 C14276 4-(35-Diphenylcyclohexyl)phenol M-H Unique NA 327.1781 261.3 3 327.1801_170.6 0 4707347.6 0 2136171.2 0 3710181.6 361843.7 3119851.5 0 0 1098863.6 1642878.6 0 3367856.6 793387.3 48645.8 1221176.2 0 2316740 2751754 0 0 1163031 390888 2124419.9 0 1728212.7 244126.1 0 0 0 0 423832.3 0 136851.9 2172118.6 0 1418060.1 1250206.8 533331.7 393011.7 0 1277462.6 422423.7 0 1450521.2 418151.1 656064 4213564.5 3697172.3 0 1131217.8 1612867.1 1560972.1 232611.1 1196993 1128980 0 0 0 1286188.7 6124194.3 420366.2 9051847.6 1980279.1 414470.4 264965.1 199130 592900.5 0 561295.8 8323852.7 0 367194.6 2752513.1 2214049.2 987354.6 0 674710.3 2651857.3 3058602.5 1671693.5 3594639.6 3425954.3 75302.3 93324.7 0 0 0 198848.2 156724.1 467767.7 167905.8 0 0 0 4442451.8 1928608.4 2338440 2042497.5 0 1551604.4 1417034.6 848107 0 0 0 729982.6 0 1068480 734535.2 966448 853259.8 1019161.2 1444067.6 1041640.3 1026230 1001723.6 2209057 891557.2 1105720.9 976945 0 1332204.8 1034120.5 0 973946.8 832803.3 1143365.1 0 921718.1 1078188.5 1242456.6 1324698.3 1480672.8 14942405.3 0 842687.7 1098666.6 0 0 0 1726478.7 1292186.5 2728130 2866734.7 2050457.6 1833723.3 0 2187081.8 2756959.1 2933409.1 1487818.1 1934606.1 0 4533526 0 0 64399.8 0 2076807.9 0 0 2440994.7 0 0 0 62513.3 279575.7 0 1371593.5 0 0 3311575.9 4142038.5 0 711406.6 309331.4 0 0 58609.4 871157.9 0 0 0 811337.1 497430.7 0 0 0 0 2179626.2 1187693.8 546484.7 1954782.2 2594276.8 7878276.6 6761829 3503291.8 2308631.9 828165.4 0 0 1345863.9 2905504.7 0 639180.6 855682.2 0 431437.4 3050141.8 353493.5 1642070.6 1603830.3 0 668367.5 643147 1431819.1 1233328.8 505448.2 0 867758.6 0 1471178.9 973915.6 0 1289222.1 1341297.6 1567975.8 0 776729.6 1078677.2 1345302 1150083.3 244584.9 0 1724234.6 0 510905.7 1159961.9 489021.4 493055.4 0 0 1624182.6 2712288.8 12979356.8 327.1801_170.6 C04529;C08510;C11224 (3S4S)-3-Hydroxytetradecane-134-tricarboxylate;Ruscopine;Fenuron M-H2O-H;M+Na-2H;2M-H Multiple NA;NA;NA 327.1801 170.6 4;4;4 327.2185_178.7 0 260892.9 582044.1 502393.6 540194.4 387788 402457.6 0 410338.9 1129024.6 738979.6 333966.5 387074.8 274366 501734.7 0 439009.9 513496.1 527141.4 530175.2 0 848829.6 522146.7 323320.3 321720 581375.6 538586 700499.7 577645.4 618854.9 279539.1 470572.6 447590.5 801511.1 338397.9 624042.4 592017.4 292858 403704.3 426308 536701 351952 407526.1 500399.8 731889.1 501263.5 367416.5 454296.6 620945.6 635685.8 513275.5 724071.2 722072.6 762727.7 689661.4 477162.4 547826.1 0 590494.4 399919.3 400605.9 538264.4 318069.7 281391.4 456408.4 215621.7 340458.6 575100.7 671463.6 422123.6 548672.3 466418.5 638462.9 527705.5 543285.5 551862.5 1217061.3 724159.5 444369 405306.5 355075.8 447110 0 404326.5 497096 421528.4 518174.3 476555.2 305284.8 639722 304757.4 378435 385838.2 463614 446423.7 518740.4 588006.1 541969.8 495951 516719.8 182300.8 532555.2 491137.1 289466.8 0 280375.2 501804.3 470776.1 353282.8 402309.2 699563.5 328700.5 604716.5 389990.6 641890.1 432479 398572.5 449226.3 829912.4 713602 365021.4 711085.3 449672.8 722251.9 488838.5 441774 772435 575378.4 505925.5 579615.9 647431.6 379326 509720.7 686535.2 312920.7 255872.8 0 700026.5 634818.5 478995.3 672931.2 0 507914 401300 408090.6 266589.2 551832 579287.9 356890.6 753500.9 673854.5 288058 402262 250943 571713.9 275013.3 263227.8 478706.2 587591.1 384447.3 482456.1 566952.7 489130.7 615970.6 272222.7 622453.6 440109.2 437566.8 736019.9 429741.9 288580.1 322436.1 517322.1 530774.8 574336.9 579352 351026.9 490485.2 0 0 657170.2 327352.1 205226.1 574916.5 831533.9 732603.8 522488.7 443942.6 326339.5 522449.2 618656.7 450510.8 557972.5 743487.6 699719.2 511531 910577.1 685694.8 611264.9 601072.9 385225.8 540843 475072.7 441807.4 331581.9 0 500150.8 401664.7 431736.6 440943.3 618177.1 418419 989947.7 434919.2 492413.2 514103.8 682832.9 519439.2 369073.3 206751.9 0 476513.3 608585.8 684692.6 591237.5 553851.3 424044.1 577893.7 544383.4 451458.1 665674.8 819994.9 447685.4 568713.2 624709.3 438405.6 266178.4 228718.1 361635.3 770860.6 196951.7 458298.7 392833.4 644929.2 737017.1 882002.9 708013.5 327.2185_178.7 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M-H Unique NA 327.2185 178.7 3 327.2329_229.8 162710851.6 344903393.2 409278432.2 416308245.6 277137491.3 601136843.2 137754662 439852219.1 287188275.8 661379611.9 654322046 244854655.3 352794683 205493965.5 580005416.8 362875365.4 367224660.3 394775317.5 284486746.4 736387726.6 470717302.3 752214320.4 133273141.3 370148799 332360785.7 556182342.8 524491707.5 252072012.8 810207120.7 693388742.6 490393126.2 516074608.9 353764683.4 290033726.4 312723327.1 262474720.9 586044380.5 275296047.5 246415015.4 611258212.8 56310708.2 307092391.4 985046239.2 588658968.8 517817691.5 523826463.7 481999765 266658253.7 471100969.6 460783013.9 494981619.4 486667507.1 594037733 564231723.6 739782332.7 387751956.4 318082318.4 380085824.2 355422197.4 315648504.8 300276109.8 244129501.9 471492751.6 484081874.9 268843362.4 647991488.6 518476974.8 262665727.4 482373606.8 580081689.2 204940400.9 452406866.6 312611407.9 742563698.8 626384433.2 626480707 78596633.5 299993321.9 332704576.3 795498493.3 163732474.4 592251598.2 487935914.8 435894069.7 181872299.1 471852318.4 247604805.6 234002541.4 423641451.2 367822250.6 191743366.9 144842042 217675301.1 421848300.2 528889094.6 323345985.8 952249214.8 533420777.7 532280159.1 493260456 461321993.6 519928997.2 525543854.4 328357794.2 385793023.6 219720579.5 628690579.9 469673316.9 339992524.1 434498261.1 502568482.5 317661294.9 799764836 271775446.3 594713029.6 282464815.2 865852220 457944379.4 530656271.7 344643230 133763513.8 715922788.9 367215251.7 520395879.7 565234470.6 922150239.7 313706252 290093283 347707996.2 299407747.9 186119945 466905649.5 654127224.5 462383292.5 225653044.3 262357411.8 460257810.9 157968485.4 291553961 285761498.3 467871920.8 472183107.7 152370707 183223128.7 638841540 652820399.7 530499630.7 524658021.6 393335485.6 439926727.4 457902945.4 474059543.3 453959694.8 301173155.7 442510111.5 233245895.5 211175544.5 235423603.3 182281132.2 466687373.2 246191834.5 248722627.3 221396275.4 388610175.5 854307246 597251630 409806967 611830974.3 411340056.3 180144896.2 230932221.1 632986373.1 152297151.4 491631342.6 507774496.9 280105082.7 364859856.2 273656259 823999727.9 567925078.1 471446209.6 303382067.1 403946344.8 439768708.1 700880569.8 420925857.6 360910523.4 521597977.4 372693822.2 455357607.6 61172574.9 324084075.7 871740720.3 789030398.9 401942919.8 455575512.3 681998106.7 416636743.6 431960974.5 440836139.3 480856572.5 484466720.9 608768425.1 423964037.6 432157367.8 550190008.6 361801905.1 339472371.4 262521726.1 226181636.7 210376149.5 256843056.4 1210969781 231153335.2 277712253 333018655.2 634283622.9 221601296.4 749787218 554801580 563009071.2 322589499.5 466889202.1 464707497.3 416568017.3 408550396.8 360338957.4 217835375.7 502770148.7 336623163.5 273647329.5 435301650.9 943239149.9 532176997.4 212881864.7 459054782.9 403814569.6 397260425.1 300235723.3 466907359.5 185926501.4 383417980.9 322644577.5 466818053.4 466960121.4 451228460 278408619.5 327.2329_229.8 C06429;C14586;C15116;C15265;C15299 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;NA;NA;NA;NA 327.2329 229.8 2;2;2;2;2 327.2453_240 133344278.5 21707712 25332841.3 24056682.9 22488900.9 23284513.3 16731216.2 18959821.4 25072418 42785439.3 29898391.3 23483376.1 22468196.6 17865351.1 21911680.5 25609893.3 26892300.9 28459128.6 29821993.4 39415181.5 55603670.1 28755957.2 17297821.1 24442009.3 28269630 27668143.9 26166762.2 26095232.3 31058278.5 31472455.1 33036512.5 24879416 43844888.4 38940205.9 18309795.3 30916334.1 32978376.3 25937659.8 15810636.9 29926015.5 11215742.6 29998284.4 40812486.4 30035795.5 33432180.5 18734677.5 32010199.2 20048129.5 25398009.4 25129141.4 22942310.6 20098469.9 30997144.8 31131134.6 27390653.9 21906282.4 59248044.7 48569003.7 17448532.8 24784301 24979475.2 41127206.6 15275351.4 13994609.6 18626778.7 56380614.6 5073335.9 16894564.2 44843922.6 62306463.2 36858759.5 51112008.8 20623316.8 41466821.8 33600800.8 32528109.1 1878486.8 20903881.7 42450096.4 55114159.9 32429545.9 28851595.3 35725600.1 19428678.3 20420036 286596.7 30542788.8 7091957.4 21258315.4 34200044.8 6903944.9 25241931.7 19080719.2 18251663.5 34530470.1 34270582 60895219.3 27607231.2 27331907.2 18186790.9 18577156.1 26088153.8 26135846 10449186.2 74269245.1 34037562.3 38409185.3 24751280.2 63187153 45867462.7 15816374.9 19797263.1 37534924.5 27138858.8 70841105 11382504 43932636.5 26770435.1 32543811.5 39579083.3 1043458.5 39475247.3 33312062.1 26820072 42666100 45183764.8 25690600.3 20197066.3 32583642.1 23057418.4 9263111 57380114.8 37538704.5 28722849.1 21363372.2 17554871.9 25240192.7 10989405.9 33900270 45410443.6 14914372.4 26663312.6 2428735.2 3248802.9 30113197.5 33649789.7 32601260.3 33633107.1 20659762.7 20170799.3 29419267 28734045 13887187.7 6494657.8 58983779.7 10607701.3 32202746 19699532 18243768.2 31881267 16965674.1 15344558.4 23863581.1 56684360.7 30752866.5 52481763.4 46087336.6 43114969.2 17441345.6 23348893.5 34275118.6 14363383.8 13404825.9 30815403.9 30051257.6 15596022.1 55109109.8 11854938.7 61989718.3 22804457.2 25807551.1 9371245.5 22473775.7 57366366.3 47107467.8 23289153.8 23687651.5 21738318.1 13694768.7 35301593.7 685873.4 17926827.3 43560261.9 52984615.8 49786274.1 13509127.7 43218963 42181619.1 18275022.5 16885628.7 27599178.4 27180945.8 45925840.9 41507837.4 15104822.6 23156244.6 38105277 19580478.7 14703063.4 25344360.9 27971621.7 45522547.2 36888319.1 11438706.5 38091132 22950855.3 88445436 34864696.9 24328897.1 25126291.3 58917553.4 34492159.8 25963480.8 24556562.4 42983027.6 28863045.4 23058663.5 17117292.3 37997568.3 18138536.1 59675130.4 34087517.4 19028608.6 29354013.4 7881990.3 34467255 0 31449274.4 32708096.5 42485503.4 0 38320490.6 17913448 27807452.4 26857049.1 15535853.9 15639101.4 327.2453_240 C07311 Stanozolol;Androstanazole M-H Unique InChIKey=LKAJKIOFIWVMDJ-IYRCEVNGSA-N 327.2453 240 3 327.254_263.5 2318459150 1381576094 1817403824 1784839620 2154166579 1624917384 946101497.5 1369287090 2257693718 4537048334 2779695543 1875389757 2044913815 1254706327 1907700608 2231637033 2217988011 2935953874 3061950466 3535031701 5149551065 2341461191 910242487.7 2065156392 2767510282 2140034827 2002665739 2508286710 2653710805 2945456184 2889167238 1931900436 3591142888 4201793371 1326892909 2541482869 2888391920 2590316393 832405123.2 3122190031 301226846.3 2633734226 3906962914 2787538908 3736347016 1235649026 2895720258 1405236067 1943416388 1883652007 1519617206 1540224025 2308454261 2355675388 1816114344 2047538500 4536356913 3460717393 1978731532 2819086299 2156725768 2916970447 1572179054 1361561006 2068712304 3755710312 698906826.1 1713455119 3334166214 4208114580 2911128721 3526381080 1563926329 3197811079 2271168732 2195419941 737626106.2 1684859988 3434139900 3708698662 2554712245 2393953776 2916020382 1872977637 1730665578 376703314.3 2313204895 1228180765 2354085058 2847675892 741821147.6 2166468219 1491666394 2175342028 2634397654 3078459865 4177890602 1967256849 1950715242 1283982392 1448349255 1924491921 1896310279 1251790791 4893152059 3056987913 2753341460 2434311383 3961263900 3515400343 1531716982 2447931940 2556780291 2156537598 4617005184 1326679923 3016750789 2481619979 3042026974 2809569017 593386507.6 3079433767 2508904357 1932405298 3246718576 3520104857 1937379408 1826456610 2722822772 2296545653 1113405319 3940727315 2756099324 3027822948 1886657097 1954474800 2140894509 984854244.7 2722669669 3511226797 1405420336 2457806543 729391602.9 697920357.8 2112602598 2874521024 2371626852 2414030304 1626996999 1392446529 2114151720 2139988180 1303912915 1158746156 2413616594 1045131013 2844627053 2086931595 1865701135 3046918205 1900957224 1141743935 2349050751 4140630408 2825525831 3082627250 3139559305 3022719029 2040674822 2451057267 2872270735 1444994548 1747066002 2390145004 2251612015 1545690147 4429441211 1642261067 4604033647 2149992607 2354403655 1397531919 1768051093 4137519674 3749841637 1906379248 2261642663 2003064339 1646118633 2784142897 193430625.4 1670635654 3101717104 3977894942 3578390146 1483028234 2992356702 1911063881 1312001398 1297269615 2038655097 2104342251 3694520118 3302361718 1533135150 2466504408 2973391625 1826309938 1263250353 2305425874 2089681445 2679754893 2753269940 1220025053 2654034544 2090674633 4738139433 3093874915 2078520076 1955575890 4385620228 2712191283 1962363224 1937784259 3299228546 2600973138 2041249557 1616717900 3275020862 2080517368 4588468006 2987564527 1905853682 2585988142 450080837.4 2676001176 230210222.7 3292906791 2735500477 2806595808 309197902 2770311778 1743527270 2007404762 2010340729 1248825903 1864041908 327.254_263.5 - - - - - 327.254 263.5 4 327.2904_226.6 0 0 0 1212854.1 0 0 0 0 0 0 1336633.3 0 413047.8 0 701372.9 0 503129.7 0 1233347.5 0 0 0 0 399663 437364.6 536413.9 966367.1 2180414.6 0 990319.3 540687.5 0 0 0 0 632300.1 608805.7 507644 747404.9 395468.9 377637.4 379747.1 444933.6 7028215.3 444065.6 759333.7 0 593888.5 604216 462973.2 505849.4 2306394.2 1694849.6 1801774.1 2508740.3 713249.6 742533.1 0 0 2119340.8 0 0 227226.2 0 0 0 0 211505 886726 0 2445448.1 453114 0 0 436119.5 756967.2 587010.6 782878.3 507889.2 471224 929692.8 712498 0 0 695336 0 0 1128921 887914.8 70571.8 0 566946.1 0 0 1048697.3 0 1326451.3 787748.8 246589.9 292834.9 0 0 253957.3 216427.3 0 5561582.9 808016.2 468547.4 428405.1 818059.1 389453.9 967545.8 0 287834.4 1686916.3 525842.8 468352.8 442199.7 654910.5 571251.7 491101.6 0 680887.6 271456.9 443716.1 5881912.1 2496747.7 877561.1 402495 0 695891.3 752459.9 1091371.2 477771 880261.3 614224.6 0 475632.2 437153.9 0 0 0 0 0 496214.7 755090.6 394607.6 454350.3 0 0 698780.2 556124.7 500120.2 0 588721.9 823906.7 399255.9 350751.4 682474.9 0 5278722 683897.4 0 353430.2 664249.7 668907.1 688946.3 769674.6 613302.9 0 261738.8 70604.8 592255.7 608834.3 282392.5 0 0 240519.1 0 0 1022173.8 765570.5 596824.6 5639061.9 583663.1 836740.7 1091716.5 311023.2 399259.4 0 692365.7 0 624571.2 4333896.3 0 664987.6 544448.4 0 393169.9 749956.7 859782.9 0 0 1143029.5 989324.2 0 592173.8 0 0 370206.6 794883.7 755339.7 700378.5 605154.8 0 0 1062526.3 146171.9 626455.8 596134.2 0 621673.1 0 0 1029753.1 0 393189.6 0 429561.1 743742.9 0 364454.3 0 0 0 0 566742.1 7397964.3 0 768850.6 1180193.7 532159.6 0 0 627921.2 821560.7 666715.9 327.2904_226.6 C02982 L-2-Hydroxyphytanate M-H Unique NA 327.2904 226.6 3 327.3404_230 1754055.3 2477954.1 3212731.6 3508757 2037560.3 4751335.5 991805.8 3461567.9 2042748.4 4934777.8 5191996.9 1712558.6 2540017.1 1479411.9 4503136.8 2538494.9 2703166.2 2756700.4 2001093.6 5708260.8 3301108.6 5697686.9 782483.5 2690359.4 2439282.3 4325660.6 3981591.1 1716954.6 5888214.3 5197520.3 3586901.4 3921725.6 2371905.3 1780730.8 3394593 1736440.3 4360894.2 1825298 1737369.2 4650572 532134.3 2201741.7 7621901.3 4106787.9 3940164.8 4005775.2 3399475.6 1888496.4 3548883.3 3399740 3674028.5 3868464.9 4526576.4 4363915.6 5864018.4 3116979.3 2224877 2797206.6 2705250.9 2196174.9 2132640.2 1710352 3371801 3729563.6 1913584.8 4703049.2 4131063.5 1890954.4 3396938.4 4162536.6 1460557.9 3060463.6 2355964.8 5525939.1 5110278.6 4970153.2 567268.7 2276896 2333913.2 5348209.6 1077028.1 4640101.9 3671735.1 3314439.9 1122503.3 3784309.7 1769859 1697979.5 3140117 2503695.5 1423214.2 956831.4 1471624.6 3204040.8 4092035.7 2309905.4 7131125.7 4219844 4067193.9 3872192.2 3481987.6 3999056 3953337.5 2356708.5 2521984.2 1352783.2 4915415.5 3503431.7 2292899 2876518.7 3954331.9 2274390.3 6142012.1 1820681.2 4289255.2 1735059 6654729.5 3245873.6 3639138 2374073.9 743586.2 5241240.5 2398700.9 3575206.5 3965331.5 6845703.7 3163154.6 1840082.2 2431255.7 1954876.4 1141582.3 3123332.2 4840894.7 3503852.6 1352037.5 1648826.2 2952173 0 1899388.1 1970560.5 3502071.1 3754287.2 972232.5 1188282.8 5264968.2 5280747.4 4033718.9 4135922.7 3092216.8 3364252.3 3346637 3696455 3778342.7 2456581.1 5554531.3 1743951.8 1530470 1783687.1 1412582.3 3499582.9 1912958.9 1927367.8 1697004.2 2815445.8 6224037 6979280.8 2952386.2 4506885.7 3061353.3 1262579.1 1459886 4778603.1 1092378.4 3559639.9 3224260.2 2028258.9 2317213.5 1924147.3 6158021.3 4196615.7 3445515.1 2203976.9 3056980 3078375.5 4269404.4 2995848.9 2630177.2 4026234.9 2721167 3153536.7 386385.1 1944908.1 6006136 4928788.2 2856723.3 3088060.6 4616253 4627116.5 2783370.1 3176702.2 3642793.6 3103278 4112695.1 2836529.4 3328814.7 4165641.2 2682988.3 2648847.9 2018939.1 1693856.6 1552611.7 1883922.6 8927562.4 1677171.3 2056134.7 2505913.3 4752209.5 1579131.8 6030106.6 4397351.8 4168488 2466222.4 3485309.5 3530121.4 3140519.3 2875282.2 2650778 1533330.8 3687464.1 2508239.9 1871220.4 3204065 7782830 3945286.4 0 3286697.3 2767021.3 2765926.7 2090120.5 3282153.9 1325634.2 2760347.6 2331375.9 3369859.3 3397891.2 3307201.7 1991596.7 327.3404_230 - - - - - 327.3404 230 4 327.361_261.5 17659231.5 10088457.3 13585976.1 13153093 16293303.4 11710234.9 6839623.1 9835236.2 16530000.5 34204661.9 19979533.7 13705691.2 15277386.3 8626388.7 14118725.1 16270768.7 16001792.4 21624028.1 22560616.7 26370547 38769714.3 16555353.9 6775833.1 15478610.7 20773029.1 16211134.5 15067738.8 18655477.6 19238634.6 21320743.6 21484039.3 14071865.9 26305812.2 31255241.5 15091426.9 18390354.3 20970418.3 19035336 6000929.9 23096693.6 1798928.9 19582385.9 29472250.4 21112832.5 27538211.5 8341453.1 21860798.7 10539365.3 14716701.5 14411114.6 10598957.3 11580446.2 17729478.9 17782826.4 13496479.8 15105752.9 33080521.6 25394434.7 14275948.3 21033190.3 15573467 21405951 11632819.8 9750402.9 15292460.1 27749752.8 4819583.3 12768781.4 24699057.5 30718940.5 21605272.5 26419435.6 11639759.2 24138475.4 17267636.2 17073514.2 5337263.7 12580166.5 25961334.6 28469775.9 17492743.5 17975110.9 21992322.6 14195569.8 12280053.4 2490322.3 17055868.7 8896133.5 17453841.3 20848081.4 5149399.9 16071424.6 11002478.6 16156517.7 19923384.9 23132817.3 32159114 14870199.8 15187025.3 9951204.7 10068650.1 13938324.1 13874391.1 8717046.8 37663294.8 23059922.7 20846314.5 18215510.5 30117149.5 26845244.7 11065216.8 18313281.8 19121226.1 15901636.3 35274844.5 9183722.2 22577149 18112194.3 22560857.3 20614192.7 3492526 22408415.8 17835928.4 13611826.7 23166044.2 25289389.6 18713408.6 12529739.4 19458346 15969612.1 7322867.6 28502716.6 19520025.9 21535351.4 13010451.6 13242198.8 14734450.6 8755729.8 19203584.1 27402000.6 10130378.3 18519676 4420057.4 4443420.9 15851990 22658434.4 18059701.1 18480293.1 11960517.7 11330685 16680767.4 16342676.5 10173311.6 9018642.9 28973207.7 8151661.2 21735231.7 15530359.5 14098768.9 22748884.8 14348113.5 8909755.9 17406064.4 29805772.1 20628792.4 34568383.8 22322727.7 21867309.1 14780172.2 17216721.5 19667105.7 9497372.7 12079390 16891263 15415154.8 11014337.3 30248899.3 11938809.9 31637651.8 15214030.6 16616839.8 10433410.9 12854498 29140288.3 26829978.4 13883900 16449027.2 14321800.5 11832242.4 19337652 1866120.2 12057534.4 21760035.1 27784389.6 24909803.7 10733461.4 20153864.2 20865435.2 6643865.4 10428629.6 11872392.6 16538308.1 28012773.4 23410347.4 9734037.1 17528795.6 21792508.3 11871631.3 8436897 16032612.2 13634322.4 18133832.3 21173158.1 4704696.8 18658018.2 15783971.5 36001478.5 24008430 16121784.8 15059496.7 33728413.6 20478909.1 15256355.4 14992208.4 24572356.9 19380150.9 15235379.3 12245856.8 24094870.6 15464812.5 33685573.6 20616150.3 14037487.6 18867057.7 0 19346771.6 1738021.9 23878295.7 19769672.2 20694627.3 2471701.6 20421768.1 12996387.2 14879198.7 14722805.2 9257837.5 13443912.4 327.361_261.5 - - - - - 327.361 261.5 4 327.4857_19.1 432366.7 931708.1 394381.4 801787 544362.9 850485.3 579542.6 538379.1 753004 528704.6 737084.3 1162430.7 787976.2 464925 703058.5 596162.1 980025.3 753649.8 705578.2 760611.9 1083622.8 545405.7 1152073.4 898760.2 714440.7 561065 419874 490339.3 972485.2 781115.8 552333.9 683669.4 937371.1 602391.6 1019422.4 637855 729495.5 708666.5 754254.3 874672.5 962372.5 640694.4 680210.6 718585.5 397195.4 822065.5 785282.9 613442.3 669632 585793.2 482768.5 0 0 0 590484.8 608136.1 650637.7 649476.1 598229.4 576592.6 652335.9 597842.4 576756.4 612282.7 613276.4 611658.3 601358.2 622333 660437.9 615159.1 588349 596031.5 729093.5 594576.6 0 0 612293.8 682547.3 610283.1 3504368.1 634965 657113.2 606198.3 613235.2 581427.4 771920.3 639836 573470 588853.3 565058.8 589684 576949.1 580982 570698.5 602936 573065.7 576358.7 3530470.3 449045.5 0 0 4018237.3 83546.8 487037.9 756164 643674.1 710110.4 597890 675099.7 561409.8 646728.4 523232.6 630476 527739.2 662035.3 634030.7 830081.6 699419.8 570265.4 524170.2 565108.8 838900.3 624196.9 523864.9 686737 710525.7 809954.3 715235.5 685499 609493 580523.1 647955.2 753900.8 683908.8 641057.1 638551.7 549284 0 676587.9 542375.7 672671.9 604722.9 564942 509992.8 674487.2 988402.6 0 0 0 366698 3547234.4 382290 585296.9 553653.8 575223.3 530658.4 594551.6 477970.7 570295.8 759562.4 1989451.2 631782.4 609416.6 653778.5 721998.9 722342.4 536700.9 1046112.4 812928.9 665466.1 496740.1 584548.2 736670.9 400244.1 434543.3 648844.9 641287.6 573478.5 454386.4 561052.3 649988.5 512850.1 550657.9 557547.1 554931.6 583618.9 473689.7 526051.1 588743.7 766249.3 465719.7 606800.1 620752.3 609681.1 718250 511177.9 424907.3 426194.1 2835964.9 0 626722.6 66176.7 839700.9 633905.3 668249.8 555725.3 714781.5 693103.4 693737.1 837101.3 681123.5 607453.3 803688.1 711699.8 810173.5 667409.4 590922.2 580524.9 711844.6 742172.1 568978.3 750773.9 3736567.3 0 2183001 643885.8 748333.3 793548.1 645063.5 740847.9 672407.6 484951.7 522635.8 607869 0 711394.8 513478.7 500517.6 611249.4 734888.4 694952.3 608288.1 539998.8 447877.6 423833.3 451463 511594 327.4857_19.1 - - - - - 327.4857 19.1 4 327.8865_148.8 390536.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166357.4 0 294746.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279319.2 0 0 0 0 0 0 0 0 0 260591.6 0 0 0 0 0 0 0 0 0 0 429548.9 0 361316.7 168604 0 51492.6 343371.1 158093.9 271892.1 0 0 443020.9 138320.9 528258.4 0 253026.1 132939.8 476542.2 302987 0 0 0 0 70830.5 221631.1 300250.8 257673.9 463314.7 0 148175.7 268269.7 253276.4 377734 144373.2 335879 356267 258720.6 305584.8 272060.3 145853.3 442776.1 292037.4 144123.1 303733.4 55527.9 0 103634.7 329468.9 413455.8 294419.8 178454.3 273025.4 210105.8 385212 309014.7 427229.9 266034.6 347084 101295.2 982682.5 367606.7 312465.8 155413.8 358284.5 314070.4 359193.7 426681.4 287400.8 0 0 0 197510.7 223248.4 0 262360.6 257598.9 683391.2 217904.1 336130 311386.4 469860.8 418583.6 407222.8 347753.2 358513.8 348474.8 47662.3 360287.5 362831.5 111141.7 222468.4 262056.8 375656.4 212782.4 536844 34653.5 47464.1 289330.3 352905.7 64967.6 528792.9 108431.8 281426.3 431685.4 479491.5 388769 393689.1 228423.6 242839.8 550646.2 433001.5 324596.7 400013 251322.8 317382.8 347326.7 365815.8 214177 0 0 120868.1 263145.6 179664.6 219872.9 308126.2 260330.3 267014.5 443430.9 0 295492.3 219836 155943 179595.9 222255.2 264702.7 237132.4 73834.3 280721.8 209834.5 99195.1 355947.5 0 310368 278027.2 272279.3 224802.4 335584.2 215139.8 423604.5 330364.6 242494.9 257553.1 325771.8 220214.2 514107.8 415542.5 1140706.5 484560.1 307391.7 200239.6 136777.9 332374.3 350141 465753.5 393117.9 280062.9 211523.7 311668.3 319499.6 327.8865_148.8 - - - - - 327.8865 148.8 4 327.9195_33.1 0 0 0 2034840 2046703 1622943.7 1298984.8 0 0 2097533.4 0 1578900.8 1700677.6 664122.8 0 2012912.5 1746143.3 1458249.7 0 0 2392783.9 0 0 2605228.6 2192683.9 0 0 0 0 0 1942190.8 0 0 2185710.2 3866203 0 1269917.8 1631425.9 2955726.6 1503558.3 0 2386505.6 0 0 2115391.9 2696951.6 1347110.5 2453277.2 0 0 0 0 0 0 1661280.1 0 1114663.9 0 0 0 0 3291437.8 0 1186914.7 0 2498293.8 0 296914.6 0 1000863.2 2350838.3 2012991.3 2458060.4 0 4286528.8 0 1721136.3 1443378.8 1458054.5 0 0 0 2415849.3 1807071.9 1773657 0 895137.7 2026926.6 2211656.6 2262310 1062802.2 0 0 0 1251198.9 1931431.5 0 0 4513665.5 0 0 0 0 1666251.1 2192971.9 2475896.2 1512549.5 1886725.1 0 2256024.7 1588997.4 1945083.4 1667167.5 0 0 1907826.7 1446783.8 1348484 2839068.3 1802843.9 2095556.6 1089177.6 1619787.9 0 2019659.3 0 2094475.2 1743772.7 1309179.9 1834830.4 1808747.1 1171536.9 1526599.6 2293951.8 1342801.2 1201244 1873544.5 1230110.2 1312990.5 0 1922645.9 2298601.4 2381007.6 0 2182035.6 0 0 6995643 0 0 0 0 0 2427211.1 2923493.2 491816.1 0 1818198.5 1051583.3 0 842350.9 2569899.5 2201682.9 949962.9 2518700.5 4302048.4 2576892.8 1207770.9 1491852.5 0 1964020.8 356147.5 1399304.6 0 0 1390572.2 1244262.7 2813577.3 0 3688747.2 2792242.4 2211028.1 2531396.9 1206813.4 1493792.8 1092707.6 2281542.9 1051069.6 0 1053865.9 2464086.4 2250335.1 0 2017462.6 0 3272075.8 0 0 0 0 0 0 0 2153320.7 2074214 0 2737044.5 1012742.5 446288.7 2039908.5 2232276.6 1921409.5 2690421.2 0 1573887.9 1503030.8 1768525.2 1284213.9 697718.7 2524977.1 1666665 2371995 452771.8 0 2593506.7 2947736.5 5507499.9 2055742.6 2300391.5 1694935.7 2554441.8 1787164 979491.6 1029265.9 0 0 1887755.3 3355706.9 1559322.4 1607928.4 1977293.2 0 1681902.3 0 0 0 1453951.2 327.9195_33.1 - - - - - 327.9195 33.1 4 328.1275_230.1 0 705505.9 0 0 0 1057158.8 0 0 0 0 0 257025.3 0 0 0 548612.5 0 0 0 1065420.4 645833.6 0 0 0 375646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701266.9 271184 0 0 767613.9 0 0 0 0 0 0 0 449908.1 0 0 251822.3 0 0 0 0 0 336775.1 0 0 0 581439.4 968277.8 0 0 0 0 410921 0 1038644.7 0 691230 0 0 0 0 0 0 0 0 0 0 0 0 1022946.6 384906.6 0 0 0 0 0 0 0 0 0 0 0 0 214823.4 0 0 0 905144.7 716270.8 0 0 0 0 1244603.5 0 401664.3 0 0 717780.3 0 0 0 0 0 0 0 0 857027.1 0 0 0 0 0 0 0 498372.9 0 0 0 0 0 725465.1 0 463767.2 0 0 0 721384.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620129.1 0 0 0 0 582066.2 0 0 0 0 0 0 0 0 402863.7 691203.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711737.9 0 288112.6 0 0 0 0 0 0 737836.1 0 0 0 0 0 0 547290.7 396005 0 0 0 0 0 0 0 0 756812.1 0 328.1275_230.1 - - - - - 328.1275 230.1 4 328.1484_261.6 2822294.8 0 2100228.6 2076330.6 2219624.6 1751941 3336247 0 4935657.6 0 0 2020743.6 1957145.9 1178428 0 2477934.3 0 5764116.1 0 2600865.3 7864025 0 1183181 0 2959383.7 2298003.4 2346402.3 0 0 0 2730329.2 2134195.1 4557354.6 4096831.9 2057362.7 5667862.4 0 2672112.1 1223103.4 0 667274.2 4417065.9 0 0 3249728.2 0 2835541.6 1575222.6 2148166.6 2219030.3 1804294 1713156.6 2522044 2289454.9 1972814.7 2327459.4 7466894.8 3746564.4 3853874.5 0 2032200.7 2178648 1405023.8 0 0 2287086 0 1506388.3 3526746.5 4559487.3 0 2850495.8 1139092.6 0 0 2423095.4 0 753627.9 0 3985292.9 6095060.2 2124053.9 0 0 0 0 0 0 0 0 0 0 1614926.9 2320942.7 2746548.6 2597670.3 4396006.7 1966242.6 2192474.1 0 0 1761006.2 1688158.7 0 5670806 2865723.5 0 2289681.5 4203807.5 4003222.1 0 2278217 2576477.1 1705871.3 7196920.3 0 0 0 2818501.5 4450843.1 0 3174386.4 3723914.1 1579341.1 3082508.5 0 0 0 0 2483590.7 0 2229760.4 4105115.2 3126884.4 1601398.3 0 0 0 4647046.3 0 0 0 0 0 0 2851792.7 1492789.9 0 1697503.9 0 2246358.7 0 947032.3 0 4067392 0 3124893.8 2254043.7 0 3356825.6 0 0 0 7131260.5 0 5205756.3 3430415.1 3332090 2262205 0 0 0 2033550.2 2192980.2 2355888.1 945518.3 0 0 0 2279842.5 2546241.6 0 2088071.2 4418010 2792690.7 1562958.3 2427025.7 0 0 0 286227.2 0 0 4306302.9 3546743.5 0 0 0 1337695.6 0 2247736.5 0 2709203.8 0 1153783 0 4380105.4 0 0 2811550.1 2185253.1 3506793.5 0 1137152.1 0 0 4465435.4 4608983.7 2081246.2 1952568.3 2146878.3 3234751.3 0 0 0 5851606.7 1957987.8 0 3491437.4 1934318.8 4328768.6 2649499.5 0 0 0 2089760.2 500907.5 0 6447209.1 2584944.5 0 2855398 0 0 1276882.1 958154.4 0 328.1484_261.6 C06668 Valclavam M-H Unique NA 328.1484 261.6 3 328.1618_44.9 3382007.8 3013756.2 2751618.7 2713021.8 6599539.6 8289685.9 2444815.8 1860482.4 5551534 6031203.4 8712878.5 7423376.5 2370705.3 3208994 4993064.6 4395771.7 6793642.9 7731397.7 8698492 2518066.2 3373020.1 3901388.9 2416856.5 7237844.4 2829727.1 2798517.2 2636107.9 7921906.4 4211033.2 7856749.2 6594639.5 1813049.1 3699226.5 3426364.9 3298777.7 4038646.7 6922373.5 3102574 2287593.2 3069791.7 6017871.9 7866913.9 4171361.1 2358894.8 5969869.6 9126096.1 3675235.7 1738449 2849875.7 2620331.1 2833899.2 4019529.6 3212269 3864939.2 3384363.6 9347967.5 2798988.4 3038208.6 5143181.9 6275070.7 3245500.7 6266835.9 11762378.5 3884682.7 2909153 6253034.8 8594423.3 5752330.1 4639725 5341957 4034878.2 1979640.2 2049852.7 1450737 2998272.3 2545733.4 2604671.6 2705434.1 5019521.2 4626529.8 5046062.7 6180985.5 4243983.8 6893214.8 4137737.2 8516709.8 3029519 3290522 6331299 3000950.7 5484310 3807061.3 5156937.4 1453817.1 5872284.5 6493059.3 3638741.1 2746148.1 1971187.2 2352959.6 2503225.5 3375096.8 2778425.6 7268933.6 6976566.5 6480929.9 5980023.8 2357168.8 4020278.5 6993596 3943553.4 6344703.1 3487353.1 6528797.7 4064256.4 1864349.5 6007712.5 3295415.6 2260894.4 2255150.9 11090641.4 2886202.2 4497580.2 2937622 3677930.9 2029129.3 9303851.8 3888329.2 3309597.8 4626905.1 1461475.5 2679507.5 4930195.8 6769739.8 1308836.7 3231968.8 6244253.3 0 2425282.2 3521266.6 5747740.6 1725885.1 9213684.5 5517355.9 5927531.6 3592556.6 4687794.2 4853745.7 5224776.7 3341925.8 4460946.7 2868825.3 9375101.9 5100975.2 6546038.1 7243965.1 2786408.4 9820965.5 8685459.2 2260143.1 2558243.2 1951113.3 5900940.2 2510338.4 6558568.9 3651056.9 3161480.6 4400642.2 1343980.2 3294126.3 2473650.1 3131469.1 2403415 4849620.6 3021092.2 2910279.5 6550057.4 2760044.1 2817444.1 3751628.1 1406278.7 3115742.3 5341325.4 2171140.5 6396164.7 5591826.9 5871495.5 3758782.7 2964101.9 6783347.1 2400610.4 6130562.1 9990509.5 6574760.2 5719218.8 3954864 5097671.9 4977555.4 3507524 2415032.9 3059761.5 2650496.2 8013183.2 10808722.3 2874789.3 9004323.6 7077124.3 4441088.8 3580156.4 4954477 5257487.3 4576300.7 6647221.4 4666211.3 5851263 5150772.2 4091733.9 5732137 990203.7 2908390.8 4587363 6603137.2 2634492.9 2628089.8 9400223.3 2280099.9 3108062.4 6067458.8 6799576.6 2104817.4 4961138.7 0 1115840.9 6134762.1 0 4163084.8 6771072.6 2341215.4 3719611.3 4165944 1564636.7 4028744.4 4332508.4 2763260.8 2833644.9 3297905.7 3968024.8 328.1618_44.9 C10995 Amitraz;Mitac M+Cl Unique NA 328.1618 44.9 4 328.2211_114.7 0 87664.8 0 0 505169.1 445287.7 88255.7 0 0 0 0 0 0 0 96532.1 0 0 673769.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230162 0 0 0 0 0 377930.4 0 0 0 108562 0 0 572665.9 0 341355.7 0 0 0 0 0 0 0 0 0 0 304548.2 0 0 645716.8 153597 171993.9 0 0 0 486819.5 226596.2 0 415251.5 68033.3 0 0 0 0 0 0 0 0 0 0 0 115373.5 0 0 0 0 280637.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259653.2 206362.9 0 0 0 0 0 0 0 0 0 0 0 356356.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212018.8 0 0 0 0 0 0 0 252930.1 0 0 0 0 0 0 0 0 280379.2 0 0 0 0 0 0 0 0 0 0 669924.4 0 0 0 117172.5 0 0 0 0 0 0 0 605215.7 0 0 0 0 110247.9 0 0 0 0 186155 0 0 0 0 223395.3 0 0 0 0 0 0 0 0 300712.2 0 0 0 0 0 0 0 573515.6 0 0 164252.5 0 0 0 292348.4 0 202628.7 0 0 0 0 0 149894.4 0 0 0 0 0 0 0 89657 650405.3 0 0 0 0 0 0 0 0 0 0 328.2211_114.7 - - - - - 328.2211 114.7 4 328.2315_190.5 0 1588302.1 2111823.9 1717487.3 1541444.6 2245149.2 1762138.8 0 1697722.5 5888984.9 0 2066597.7 1798086.7 1481953.5 1832555.4 1337428.6 1400775.6 1371551 2331536.5 0 2423630.1 3169387.2 1615424.1 1889732.3 1560375.4 1610846.9 2133490.3 2226999.4 2754543.9 0 1970216.2 0 1454687.9 2221517.4 1915260.2 0 1538707.7 1468664.5 0 2003727.3 1993922.7 1546422 0 0 6608177.1 2675563.5 0 1164732.7 1767919.7 0 1765698.3 2562220.2 1717315.4 2492817.1 1329321.5 1919772.8 0 0 2446012.9 0 763340.3 1631062.2 1953334.7 1890330.5 676745.4 2458615.8 523312 1842534 2179253.1 4660766.9 759122.8 0 2871080.4 3174973.8 0 0 0 2459640.3 741262.3 0 2848578.3 2076031 0 929958.2 0 0 1809376.5 0 2745510.9 3485739.8 0 2478802.2 0 3420290.6 0 0 0 1044795.2 0 2129554 800893.5 2368652.8 2212070.6 2064986.7 2722466.6 0 1932000.7 1938260.4 2960613.7 2893716.6 0 0 0 1715643.5 0 1799568.1 1903676.3 0 0 3533668 1129621 0 898386.8 0 3339194.8 0 2613296.4 0 0 3995790.7 1363134.7 3072333.6 1702693.6 0 1486364.7 3312446.4 1556639.7 0 2013079.8 1671557.8 1923685.2 0 599213.4 1371041.9 0 2550668.7 0 0 922578.3 1055850.8 0 0 0 1873975.2 0 0 1763256.8 2488412.4 1669292.8 2229153.1 618030.9 1159108 0 0 1989530.8 0 0 0 1516522.4 2173036.2 1612501.8 2104408.7 1482608 0 2388443.3 2243884.3 0 1468987.6 0 0 0 5630233.1 1865352.4 1653183.6 0 2557387.1 2637784.4 2477533.9 3085199.7 0 1176187.1 3127003.3 0 2734137.4 1965334.4 994921.7 0 0 0 2126052.3 0 0 2526144.8 0 2276150.9 4284964.6 2057647.4 1084696.4 1134011.7 0 1060049.4 1244071.1 0 401019.3 427717 2408794.3 0 3779152.5 0 2565138.1 2164814.2 2277156.1 0 0 0 1818436.3 0 1414578.2 1396291.9 1748586.3 3961028.1 1714438.6 0 0 0 2633189.6 3372105 2735733.8 0 0 0 0 2999285.9 2275140.5 1241614.2 1197217.9 1395054.2 328.2315_190.5 C15133;C15149 4-Methyl-4-aza-5-pregnene-320-dione;17beta-Acetamidoandrost-4-en-3-one M-H;M-H Multiple NA;NA 328.2315 190.5 3;3 328.2362_229.9 61465872 72816733.1 97254947.5 100367521.6 65255857.9 145490668 31155909.9 104769990.3 67201468.5 162072049.1 158492790.1 56725286.6 84091741.2 47223129.2 140156949.1 85632311.6 87284998.8 94281086.7 69262260.7 178769299.1 111938270.9 177461541.3 29447670.7 87602521.2 76664833 134658595.4 125774311.3 58209916.1 184219423.3 167283456.4 116603369.2 123303182.9 83040822.4 68315135 108921254.6 62326303.7 141143258 63532557.2 57179844.9 145813528.6 10937333.7 72632009.6 239864988.1 142676482.5 126915046.7 124084868.8 114953532.6 61758573.4 112981795.8 108934153.5 117950902.9 116088396.8 142006758.1 135897728.7 177563802.5 93093905.6 76804361.3 91310393.3 84836888.4 75407748.6 71668709.1 58156438.5 113459996.2 116546875.8 64676622.4 155887569.1 124848821.7 63323424.5 116631433.8 138547542.5 48259726.7 108453403.7 74667820.8 179645148.3 150940097.1 149595333.4 17237443.1 72347232.2 79963441.2 190605490.3 38497024.5 141553984.2 118104947.6 104418643.4 44217791.2 113945910.5 60055380.9 56835048 102538295.6 88878508.6 46434811.1 34612118.3 51925429.3 102022252 127228834.9 78255777.7 227360748.7 129308359.5 127736013.2 117813417.1 110113595 123204700.7 128894942.3 77651260.3 92074973.1 52602288.6 152516619.7 111089098.2 78361493 102876833.9 119553543.2 74094099.4 191183479.9 63256665.2 142180290.1 65155645.2 206145446.9 108352884.1 125526303.4 81439306.6 30290735.4 169230276.6 85586044.6 125004884.8 135778549.6 225605710.5 106138133.4 68360974.7 83522355.6 70531171.3 43450478.7 113256067.9 157491426.1 110040484.3 53066788.7 62655466.5 111322978.7 49942318.4 69536832.6 67406280.9 110923596.3 114784538.8 35375039.6 42266512.9 153966446.8 156660282.6 126271946.8 124729643.6 94751356.6 107202132.3 107173917.5 108637003.8 105934687.8 71563069 165251804.1 56879715.2 52419875.1 56247653.7 44920095.6 106238807 58618596 58878606.2 57029055.5 93661733.2 192167421 213413368 96041592.3 137962564.4 94521792.3 44462116.6 56478329.3 146797698.7 39209814.9 113803403.8 115945958.8 63823954.5 86113046.9 64670581.7 187458622.8 129095843.9 109047431.9 68541978.3 93326912.4 100761017.2 157306845.5 96403952.9 82388084.1 118904282.5 88510814.7 102502606.5 18378614.3 75182107.8 195392225.7 181751882.1 95677315.6 104202340.7 149258828.7 150997164.9 98797861.9 106970178.1 113896143.6 114106581.5 146279934.5 102380845.1 103852432.9 130828772.1 86990553.9 80178150.1 62997559 54478270.4 50234586.7 61754340.3 289367267.7 54618247.3 68123184 79295052.8 150017685.4 52003311 178967754.6 135598043.2 133527398.7 79350900.1 111353326.6 111218854.7 99275395.3 96784449.1 86204267.4 52874127.6 118968487.7 78352992.8 66884618.6 103942129.1 239903841 125454361.9 69728859 109149509.1 95326528.8 93854236.1 71939558.5 111152400.2 44972177.5 90824274.4 77413573.8 109889245.9 109797649.2 109780095 67417916.8 328.2362_229.9 C06429;C14586;C15116;C15265;C15299 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;NA;NA;NA;NA 328.2362 229.9 2;2;2;2;2 328.2574_263.5 475988930.9 275916260 362408124 356526995.6 437047089.3 326897705.8 192535858.6 275709968 457458426.1 935713988.6 564933160.2 394602431.7 424958900.1 253592787.7 396984395.4 470475262.5 468152857.2 604799097 627031418.8 734260447.6 1065411977 490174110 191745089.8 422708470 575741139.2 439691764.9 413019407.2 526330003.9 552128294.7 616052071.8 596215735.3 404350517.5 748207034.2 873990532.3 278739456.3 527767026 598843393.9 538935437 173472713.7 643756103.5 63308952.9 547446044.3 803889685.5 576513582.7 774715140.6 257190090.4 601092160.1 291852460 404016102.2 391664819.1 316022309 318422941.3 478564876.1 490814554.5 374620815.7 429643500.5 938662920.2 723297660.2 407503470.9 585424551.7 444306679 606320390.1 325333207.1 283084323.1 426881088 781339735.5 145844055.6 356744015.1 687505006.8 871925245 607461708.8 732815654.1 325017655.3 659626473 474968259.8 454525715.3 152068108.4 350613208.9 709200705.8 767514178.6 531731887.4 496739106 601129177.8 385718465.4 356836497.4 73599229.1 472978807.9 253612616.3 483133310.7 585422234.5 151740217.3 440067137 304571059.7 447919261.3 543254726.7 632944586.3 862170338.3 403315536.7 398334575.5 263857701.8 292985428.7 400902229.4 388340794.2 256581786.9 1011261719 639586514.1 569643316.1 514071671.8 812395959.9 725569158.4 313704788.4 509936657.9 536749925.7 453013874.6 958749333.3 275167210 643069869.7 513048312.5 642121751.3 585599773.6 122637534.8 645444252.6 518258316.9 399434865.6 666018833.4 735652065 398445367.9 379242197.8 553719695.9 470630910.5 232403790.9 817553573.1 563959239.8 633806009.1 392761021.8 394679996.5 440961805 206019146.9 566258310.5 705222912.7 283050773.7 491850436.7 147575291.9 143837876 437269397.6 599278286.9 489912843.2 496144040.1 336973816.5 285270011.2 445112468 441231447.9 268423132.6 228571831 507085783.8 209611798.3 602291028.7 431156735 381935332.8 628504248.4 396229085.5 230812267.9 482396274.7 840660048.2 583294484.9 634920367.9 647314674.1 620769206.4 416824726.3 502620134.8 592443876.4 298467825 362593905.4 494846560.9 466331005.6 322569706.9 911514626.4 340984535.8 960607666.1 445611773.6 470070820.8 291721175 369734360.6 864604551 774689347.1 396647490.1 460767501.7 423047228.4 345110348.8 572038745.1 38627681.5 350759687 647990331.9 826071554 748187277.4 304598315.8 621139717.1 395428523.5 269033776.5 266578166.5 422596054.8 436805966.6 757238471.3 681899293.2 320427334.8 506261286.4 614305901.4 378309954.6 257964715.5 478160206.9 420492082.8 555425266.7 572272387.5 244887077.2 553353180.4 429055946.1 970860239.5 637857682.5 431440325.1 398124200.7 909442542.8 558866731.7 408624401.3 402962787.5 679665894.7 541639923.6 424503331 328843030.3 678597532.5 429680671.3 949440996.3 627708968.2 391578549.6 538023595.7 97065862.8 559850195.2 40988711.8 691328178.7 568778337.9 582494545.8 59708310.1 575673094.8 366846387.6 415980673.7 414675457.8 254887305.9 385021630.7 328.2574_263.5 - - - - - 328.2574 263.5 4 328.3449_230.2 265383.4 422974.6 560113.9 621455.3 371683 996030.3 110314.8 668691.9 368012.8 1028413.7 984901.9 282095.8 521486 186099 904715.1 517902.3 411271.7 481939.3 307859.9 1139266.5 602416.5 1123122.2 82215.3 340477.9 368776.8 813058.3 702071.9 237000.9 1055603.8 1019302.7 631210.5 739945.4 381250.1 252743.8 601452.4 252872.6 852339.1 271797.9 265962.5 820676.5 0 325105.3 1463450.3 838098.4 768469.9 711718.1 604272.2 291397.5 684089.9 578295.4 687516.5 780557.6 931692.6 876791.2 1146328.5 515808.9 284079.1 500977.5 475819.4 351323.8 372012.1 0 680555.3 716543.8 267567.7 809095.8 479616.6 276583.3 563564.1 826140.2 163672.8 560558.3 390948.3 1131471.5 909781.2 934418.2 53556.2 438371.3 420153 1168451 150197.9 889047.5 598104.5 513220.1 133246.8 687182.1 251285.3 283254.5 473590.6 447729.7 221229.5 0 231758.8 579632 717872.1 441992 1272392.8 789955.6 767382.4 763447.5 615616.7 667920.1 723186.1 468087.7 0 0 873760.8 595385.2 0 445383 683205.8 397020.6 1066995.3 295237.8 668994.9 338379.3 1122312.3 542661 600953.7 339646.5 455657.7 895325.7 382284.1 667708.3 642364.1 2119965.2 471477 397586.2 369886.3 348880.8 203052.5 582277.5 823437.7 573028.3 242297.5 357340.6 558358.4 0 293022.8 306660.2 630820.5 567718.9 418879.7 228002.9 834651.2 790480.9 643070.8 703650 495898.2 704328.7 595012.2 629715.4 722969.9 430631.1 928871.4 254459.9 171798.3 233528.6 207658.3 554172.3 389419.4 333407.2 241222.2 397397.7 1214953.7 1326614.2 440768.7 950258.7 450618.3 171511.3 251253.2 1346391.1 192989.5 652438.6 635921.8 281804 368798.8 285696.3 1099192.9 702780.3 543523.1 371509.5 557083.9 600270.1 893451 568441.8 415570.1 716167.9 494061 543200.7 0 342054 1141834.7 914266.7 604286.6 627587.6 661369.2 915818.9 466454.1 572488.3 590830.8 513195.1 804476.7 450915.5 513723.3 758810.7 401080.4 369708 294075.1 0 0 0 1661951 0 238269.1 0 784295.9 0 1076969.4 658067.6 610245.5 391596.2 536989.1 550556.4 505739.4 414219.9 373953.3 0 708197.8 325788.8 243032.9 409771.9 1556957 628090.8 0 533278 428178.9 383805.6 0 609659.8 0 0 289526.6 513399.6 543531.2 597417.3 0 328.3449_230.2 - - - - - 328.3449 230.2 4 328.3661_261.4 2310771.9 1500254.6 1914833.2 2061466.6 2255029.3 1809162.6 1044365.9 1386168.4 2026571.6 4804366.8 2831169.8 2015133.5 2045987.1 1395825.7 1951541 2306557.6 2316444.6 2863317.8 3231554.9 3472696.9 5372783.2 2434246.7 960365.1 1875447.8 2805656.7 2163717 2210790.6 2627737.6 2715232 2861619.6 2595110.7 1914483.3 3518028.8 4473079.4 2196843.9 2490377.9 3084022.4 2682663 803997.3 3221910.2 286345.1 2919483.6 4123307.4 2872182.3 3803762.6 1165240.6 2860302.8 1465187.7 1905244.8 1805833.7 1510929.6 1586032.5 2500328.3 2716415.7 2000936.3 2212021.3 4518970.7 3650221.8 2059441.4 2872342.4 1884076.5 2530239.8 1598068 1658159.1 2300729.3 3831691.7 631618 1763373 3070554.6 4312381.4 2959287.9 3503404.1 1559733.5 3318388.1 2284625.6 2467485.2 822534.3 1794275.8 3598746.5 3780772.7 2520983.9 2467901.7 2785807.4 1889709.6 1797288.5 333397.9 2212659.4 1306233.2 2668014.5 2814558.6 747787.4 2092546.6 1468126.4 2330636.1 2927815 3334559.1 4689758.7 1933972.6 2101223.7 1388606.2 1417156 1978594.1 1976418.2 1166133.8 5058096.7 3121274.7 2761660 2437922.2 4065698.6 3294272.3 1525587.4 2507287.5 2675503.7 2203805.5 5012101.2 1296651.2 2899758.8 2579448.3 3051583.3 2974502.3 400412.6 3030569.1 2419119.3 1797684.2 3315397.5 3488722.6 2636829 1763773.3 2704892.3 2132753.1 935298 4068680.1 2698412.1 3071195.4 1862613.1 1865666.6 1955335 0 2619930.7 3716177.1 1346879.3 2422635.3 627802.1 594964.4 2172928.2 3160285.9 2446276.2 2645213.8 1697571.2 1503506.5 2572285.8 2255525.8 1358274.9 1262675 4077451.4 971711.2 2994602.4 2158095.4 1966795.2 2997474 1867200.6 1212657.8 2469512.5 3873313.5 2891367.5 5106732.5 3242041.5 2961604.3 1899525.5 2514407.3 2724134.1 1461496.4 1819977.2 2323273.3 2183232.5 1526458.2 3751735 1748118 4161386.7 2037814.7 2529093.8 1291714.7 1652083.3 4009662.7 3594302.2 1938597.8 2379923.4 2140313.3 1570638.2 2746352.5 248168.6 1626217 3049710.4 3684872.3 3599691.3 1375104.6 2985004.9 2796740.8 1316380.3 1454760.2 2113291 2174465.7 4355415.3 3397098.9 1683189.8 2462235.5 3039369.3 1770541.4 1356874.1 2290664.4 1913174.7 2601531.7 3282596.6 1186667 2753141 1872571.7 4789645.4 3283708.3 2071658.3 2041637.8 4555595.1 2665933.2 2098573.9 1928106.4 3079979 2572172.4 3335149.3 1603043.6 3332226.4 1979040 4371634.4 2820465.8 1867461.7 2490914.4 0 2701874.9 91556.7 3302929.8 2426197.5 2745448.4 227933 2436454.6 1514385.3 1983630.7 2045352.2 1241301.7 1765621.6 328.3661_261.4 - - - - - 328.3661 261.4 4 328.4842_19.2 1132886.1 656221.4 899152.5 1124190.9 1203740 1553470.2 1176318 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13984118.7 15288979.4 19340265.5 15604350.9 15073402.4 11132500.3 13732753.7 10427550.4 14410353.2 12320901.9 294145524.5 394973365.3 12561372.9 18806616.9 14237307.3 16784117.5 17403763.2 11459412.7 8062686.2 37587159 9832977.2 17081973.6 12836632.7 18871082.7 18970373.5 10373724.4 11499766.3 13697520.4 13786042.3 10806477.4 13358536.3 14540459 16754420.1 218284352.4 209746074.4 828404917.3 727176274.7 857640893.1 766990994.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496449288.3 675705427.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119947860.9 245337863.9 414439564.7 314996670.5 394059129.3 306378087 0 0 0 2506222 0 0 0 0 0 0 0 0 0 539009 0 0 0 0 6102348.2 261097.9 272983731 0 2780818.6 952206.9 0 0 0 0 0 418315.6 269241.8 0 0 631530.5 0 0 0 0 0 0 0 76664.2 0 533709144.1 665101510.1 1215302166 510695118.1 426194405.6 50984213.6 9330012.6 6077181.1 4473887.7 10300167.5 6897433 7052547 6739797.9 20224680.7 6438406.5 12796593.1 5140820 5097909.7 11074762.9 14463135.5 2995359.9 5392569.2 3525623.9 12682530.9 4102519.8 5725616.1 4652859.4 880801071.8 73431439.5 11596425.9 3822848 10617076.5 5127504 6545852.3 4901725.8 5891086.1 4668613.3 9103606.4 17340963.4 9152929.1 9634688.2 5332863.6 5333156.9 14208235 9502967.9 5457368.8 8962537.8 19155907.5 9647500.8 6070119.8 482053801.7 299276229.7 529817947.2 543903804.3 460854274.9 439805043.8 0 0 1604949.7 278613.2 0 0 0 0 0 0 1104017.4 0 0 0 0 0 0 0 0 0 893382161.9 783176749.1 0 253297.1 0 0 0 8792206.2 0 0 0 0 0 0 0 0 0 3600558.6 1418335.8 2337472.1 0 22934688.3 79379908.7 238386691.6 0 329.0291_26.1 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M-H;M-H;M-H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 329.0291 26.1 2;2;2 329.0392_35.9 0 245190392.3 187777201.9 186287652.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210340130.6 220449136.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148809384.3 151125646.2 315372410.7 327627682.6 246365199.1 238331439.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210332781.1 221041352.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169879303.9 183039339.2 307217473.4 317210712.7 210492671.8 211554218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190978082.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177394069.3 187974104.7 317340434.9 274863174.6 202280655.9 114481721.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225285502.2 140643072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186219262.7 177555615.8 301704792.6 319052610.1 209204576.5 212023955.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239361905.2 239601251.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137287517.8 138980096.3 225016419.2 0 329.0392_35.9 C06981 Estazolam M+Cl Unique NA 329.0392 35.9 4 329.0576_220.7 0 0 0 0 1285203.4 1801322.1 4880805.2 0 2536095.8 4025564.2 3558202.3 4224184.6 1843633.9 0 4541072 724394 8732358 941378.7 3547002.2 283349.9 346906.1 2544922.5 4592910.7 5649079.6 252708.2 0 0 5610738.6 195695 7101179.8 2252350.1 0 5340970.9 1331969.8 0 1239922.9 2399092.8 1842297 3658115.5 1064661.1 0 3412771.2 2175875.1 1151495.2 3483068.3 3488188.9 262185.7 1955847.6 0 0 0 0 0 0 4132738.7 356672.5 4899103.6 2066058.6 3351950.2 4596450.9 2443528 3762670.9 244657 1970250.3 2944055.4 362044.7 0 731458.9 3571211.7 11714423.2 3283856.9 1897726.1 1611564.5 2184134 0 0 1202800.4 3473124.5 938030.8 0 2299492.1 0 813322.1 2445335.2 3053696 0 1453580.9 1824448.3 2479000.5 3978173.5 4773589.1 5183941.1 5376929.7 2309992.9 3488779.3 1419239 0 0 0 0 0 0 0 6189150.8 0 810333.2 814428.2 0 3062611.1 1578841.3 11953984.5 1713575.2 2387912.4 2262087.3 1973725 2078101.9 780825.4 4840838.3 2752651.5 0 1044431.2 1408017 2591865.8 0 1579476.5 939684.4 3415233.3 3767346.6 2695911.6 1433773 3229063.3 4939682.7 1801699.5 2479592 4839493.9 4338053.8 2428677.5 1516495 3170239 4340415.5 4943704.8 1675006.4 1347458.6 3168601.5 1471040.1 545077.9 0 0 0 0 0 0 1252304 1812301.4 9598062.1 4290519.4 1446902.7 2830197.8 2066915.8 0 895618.7 0 1642297.7 1428848.9 2545807.4 0 1012659.2 489107.6 7064434.8 1180507.6 4363848.4 4572623.1 3016282.2 0 0 7399459.5 1567108.5 3922969 1182310.6 2177120.5 4375309 0 1104346 1240638.3 0 1381653.1 0 4256795.9 1917340.9 4172042.3 1081530.2 4584591.9 1857233.7 0 0 2198802.3 0 0 0 0 0 0 2215524.4 3846409.9 0 7490183.8 4377732.2 3089385.9 0 4297406.6 1805763.5 2208271.8 0 0 0 3984415 0 3139995.4 4039302.8 0 0 1641889 0 0 2039924.4 0 5252666 1111171 1273653.3 0 2805313.6 1742913 0 1928704.7 0 1233522.9 0 7108023.9 2968601.8 1646588.8 1475853.8 708738.5 1230238.4 0 0 0 0 329.0576_220.7 C06817;C10055 Alprazolam;Dehydrocycloguanandin M+Na-2H;M+Cl Multiple InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N;NA 329.0576 220.7 4;4 329.0606_44 5605736.8 0 0 0 447966.2 760026 0 0 0 0 1014913.8 864584.4 739457.2 1312757.1 757224.6 583916.8 1031769.3 0 0 0 0 1169894.1 0 0 0 3468450.6 0 0 1444733.5 1486867.6 972519.5 0 0 1661658.9 0 0 0 0 0 712892.4 0 0 732216.8 0 0 0 0 0 0 0 0 0 0 0 511560.7 377185.9 0 0 779402.1 0 0 0 0 485521.4 0 0 2895377.7 0 973486.6 901026.1 0 0 0 491624.8 0 0 0 2770442.1 0 4773126.8 0 2472810.7 244444.1 2036799.8 0 4987176.7 0 1944845.7 0 1904071.1 0 0 0 450257.5 146259.6 0 0 1301150 0 0 0 0 0 1254175.6 467589.9 359081.4 509542.6 0 0 0 3927514.5 0 995402.2 5175805.1 0 2169391.6 497027.8 329408.2 0 0 0 286963.7 0 0 965159.2 0 0 0 0 0 0 0 547999.6 0 0 0 0 0 0 0 0 2293592.3 0 2638430.8 0 707646.5 0 0 0 0 0 0 883689.4 2479418.7 0 0 0 0 0 0 0 0 0 0 829827.7 0 0 0 3752346.8 0 0 0 0 0 0 186231.5 0 0 0 0 0 0 0 184588.6 0 0 0 0 2937362.9 0 0 0 0 0 0 0 215152.1 0 0 0 0 0 0 0 3038816.8 0 0 0 0 0 0 0 2930656.5 0 0 154607.4 0 0 1478207 3219720.8 0 0 0 0 0 0 0 0 0 0 0 0 723223.8 0 0 42628.3 2016010.3 0 0 0 0 0 0 0 0 0 0 329.0606_44 C17405 Penicillin O M-H Unique NA 329.0606 44 3 329.1392_244 0 353616.7 0 1380290.6 880098.9 1446893.5 575532.4 1084963.2 1102477 3826619.1 1258842.1 0 448681.6 0 816441.1 954851.2 1048170.4 931189.9 881615.1 2511419.7 1339475 667636.6 754916.4 0 982904.1 1678904.1 1386228.6 755917.3 0 955404.2 2187098.9 1156704.4 909559.8 0 1176129.9 0 1706649 461921.8 1027940.4 1273432.4 0 704563.1 2112659.2 1600352.8 632045.9 899526.1 636413.4 0 947092.9 1031968.8 777108.5 767231.9 996252.4 1082540.5 1328837.2 0 1128232.5 1317909.3 0 611636.4 1129248.4 0 0 869246.2 1226133.7 1457659.7 633718.3 675137.1 515274.8 0 0 2822460.2 0 1170086.2 1127245.5 1337211.6 310496 0 1401595.9 1743677.2 605759.3 0 1580857.8 492159.1 0 575210.2 708847 902471.2 889724.7 0 594801.5 0 1330166.6 932939.3 1237668.3 1268364.7 3656882.9 1258524.7 877486.4 1159251.9 800951.1 1052938.4 1028035.7 720505.7 1092744.5 0 1152591.5 1316862.6 0 1003194.7 968515.7 864333.6 1583840.3 665945.5 1257657.1 0 1418858.9 1519966.6 1270661 648184.5 0 3096945.9 678212.9 710312.6 974358 1863349.8 0 620200.3 816680.1 797069.6 572932.9 1120937.8 1523236.8 1223037.8 3667212.9 0 1060647.6 0 0 954739.5 1166869.4 1163872 0 499297.7 1086734.9 2577337.4 926352.6 825876.4 765657.2 587701.2 715967 908922 539133 619015.7 1937568.3 518247.7 822356.2 1036469.2 926322.5 1425480.2 639509.6 474848.7 546499.5 1653248 2139309.5 2826469.7 1059370.2 1647342.1 736252.6 0 559779.9 688313.1 0 1127678.3 1258159.5 457019.5 1835109.2 704884.4 1960379.9 1577314.1 758640.8 0 652267 715359.9 1789493.7 1212919 999000.8 906101.7 889547.8 2006258.2 257789.9 887978.8 1045233.3 2629435.1 1313465.7 1290151 1829645.8 1793412.2 533404.2 604324.3 0 1358151.1 1352372.2 1024987.9 0 931710.3 0 1090765.4 621199.4 562926 0 0 2387774.1 721751.5 945833.8 779335.8 3311736.3 568448 1329390.4 1261606.2 2019329.9 950994.3 1494827.6 1310028.3 928382.9 962304.9 1062978.7 717519.7 1134073.4 483745 0 1054141.9 1642157.9 0 0 0 201745.7 1568659.4 623422.7 1528410 0 1795073.2 533132.7 922878.2 1031300.2 958693.6 0 329.1392_244 C09173;C11854;C11867;C11871;C18037 Podolide;Gibberellin A51-catabolite;Gibberellin A7;Gibberellin A5;5-Deoxystrigol M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 329.1392 244 3;3;3;3;3 329.1396_19.7 0 366232.2 0 509355.7 421182.9 370596.3 356060.6 406241.9 556682.7 422726.8 476415.9 396132 665942.6 0 0 384400.4 403476.8 372077.6 418300 1155114.7 462725.2 426977 338014.7 0 434565.2 0 483413.8 0 0 484562 1027625.8 373629.5 427271.2 0 0 0 515627.6 510624.4 338010.5 459453.3 0 0 680244.9 884711.6 385667.2 335441.2 429855.1 0 416491.3 1293829.5 1141336.3 5111393.7 3585217.6 3306091.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18822.1 2340503 4572621.6 0 0 0 0 0 0 17942.7 0 0 0 33282.1 76085.3 0 0 0 0 0 0 0 0 0 652011 837744.1 2177574.6 2896500.1 1291057.8 1192682.8 0 231222.5 0 221 0 0 0 0 0 8404.5 0 14882.6 0 0 0 0 0 0 35130.6 0 943548.6 89.9 0 0 0 0 0 5712.2 0 1427795.1 0 0 0 0 0 0 0 0 0 0 0 0 2904.4 2775535.7 3668528.4 6840943.9 1479216 2694658 30809.3 0 23691.8 0 0 0 0 0 37651.4 0 34164.5 437115.9 0 284939.6 0 0 64147.8 21538.4 0 65249.2 213710.5 0 4960668.1 28889 0 501453.6 85829.9 84445.2 0 22850.7 0 80135.3 0 31505 53734.7 0 14678.1 19217.1 96948.7 0 0 27939.4 52949.6 174762.4 142248.2 2637594.5 2273062.3 2171481.5 3267378.8 2239476.7 1713079.2 0 0 0 0 0 0 0 0 0 0 0 0 291937.1 0 47182.3 0 0 658416.6 0 472624.3 4847289 4293868.2 181941.9 0 0 14618.3 0 0 0 0 0 0 0 0 0 42387 0 0 0 29456.5 815239.9 149664.3 167227.9 488061.5 0 329.1396_19.7 C09173;C11854;C11867;C11871;C18037 Podolide;Gibberellin A51-catabolite;Gibberellin A7;Gibberellin A5;5-Deoxystrigol M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 329.1396 19.7 3;3;3;3;3 329.1602_289.3 3344925.4 2193032.9 1914977.2 2963124.2 2703474.3 1632017.6 1450726.9 2882017.5 3044256.2 6224853.4 5847416.5 2675904.9 2892793.9 1534061.1 2817587.5 2133998.1 2689743.6 2730431.4 4288744.3 2934736.1 5667544.6 2687223.1 802517.3 1339929.1 4012239.1 3012441.1 2951540.9 4106585 2912426.2 3566222.2 3166509.7 3268297.8 3889250.6 3652229 1625537.5 3043518.8 3003720.1 3428389.9 1958015.2 4466066.9 318395.3 3150603.4 4538470.5 3092958 5330818.6 1527637.8 2014445.7 2288823.8 2990259.6 3054236.6 2223121 2204565.3 3889041.9 3704739.5 3945354.6 2265273.9 4827592.6 3961470 2504591.7 3311972.9 4146331.6 4330591.9 1450945.2 5095569.5 3781593.5 3015710.3 817533.3 2183881.5 3490748.3 3688154 4400038.9 5469873 1311292.3 2043102.9 3431888.8 2947538.4 1327319.4 1756022.1 4296189.8 6480335.1 2286208.2 2478370 3661016.6 2615010.2 1800586.4 658143.8 2598809.3 2215499.7 2575292.9 2502745 1600262.2 2151545.7 3124056.4 1722594.9 3449953.2 3825765.7 3484095 3225239.6 2945367.1 1835033.3 2088732.4 2981414.9 2919848 1862507.2 3888281.9 3235392 4705716.3 3183355.8 4069342.2 3859502.3 3184707.8 5039605.5 4672304.2 2293488.7 5138533.1 2555254.8 2470397.6 3569902.8 4629270.4 3384432.3 671511.8 3309352.7 2966735.3 2752060.3 3170306.5 4368450.2 1667535.8 2443256.2 4628815.6 2285566.8 1730480.6 3739242 2919292.1 4703441.9 2457376.9 2200423.4 1838145.9 826416.5 3189201.7 5092659.5 1954737.7 3030152.1 947600.4 877805.5 2073607.9 3128860.7 3965120.3 3886750.8 1926588.5 2360899 4043195.6 3025162.4 2312019.4 2281309.2 2549982.8 2457063.7 2571508.7 1504506.8 1958915.8 1918447.3 1817345.1 1845074 2843149.3 3573962.6 3059478.8 2811262.6 3475986.4 2178616.8 3084918.2 1904969.6 2964813.2 1990984.9 1970170.4 3274714.1 2842764.2 2477758.3 2626678.9 961513.4 5619332 3041406.3 2701617 2149927.4 2247064 4328687.2 6629403.7 3045602 3768102.3 2469937.4 1923656 4430191.2 1393115.5 2519674 6189915.8 4552880 4351258.5 2665683.5 4611885.2 3306306.7 1781067.9 1972429.4 2117183.9 4939838.1 3818411 2629136.9 2236836.4 3512245 1376055.8 2451756 1820708.8 1851933.1 2863506.2 4626748.9 2666824.5 1665116.3 3476914.2 2217042.9 5239047.2 2848723 4357212.7 3119130.7 4680501.6 2911873.8 2150482.4 3421914.8 4054752.9 4975611 3189155.6 2807326.5 2699731.9 3002051.9 4454147.9 3963251.5 2671684.6 3004569.6 549395.7 2376414.8 302349.6 4950157 2496462.1 2706794.5 598861.2 3580988.9 2830919 3472191.7 2354988 2175694.6 2553169.1 329.1602_289.3 C11656;C11670;C17055;C17634;C17635;C17636;C17637 8-Epiiridodial glucoside;Iridodial glucoside;Picrocrocin;Schizonepetoside A;Schizonepetoside B;Schizonepetoside C;Schizonepetoside D M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 329.1602 289.3 3;3;3;3;3;3;3 329.1757_57.4 811666.2 0 0 797662.9 390194.8 1197520.4 626207 1489700.3 1581057.7 1349371.8 1047507 477886.5 510729.5 750975.8 1849008.1 421311.3 596891.2 1191587.9 1543397.7 0 948948.2 1723905.1 516150.3 2102895.4 380706 429327.8 861282.6 1006490.2 955612.3 1465508.5 1028234.1 1871551.6 1047477.5 340904.2 1905662.7 1038945.9 3224826.1 849393 1174274.8 1142965 707846 634562.7 1582428 335653.4 1682278.4 973337.1 974637.9 1004254.4 773062.5 858359.7 638131.3 0 49739.6 154169.2 825509.5 846020.6 1055925.5 1353461.7 882394.4 1201579.5 737350.3 1454892.9 767496.5 1084335.2 1212418.8 1725013.4 859460.4 806250.5 1291348.1 516198 1429925.4 1832262.9 186961.8 899812.2 709841.2 950815.7 1596715.6 653582.7 769602.4 2048419.7 1335090.3 2236055.6 1891749.9 1501484.1 1372294.8 633168.7 631137.2 947548.6 1709496.2 0 1031434.6 1584932.6 560055.7 1014559.5 2242454.5 711181.3 417543.9 828547.5 305910.3 290609.2 310782.4 850021 367024.8 622834.9 992792.9 1025658 1328723.6 1141299.6 726188.1 900147.7 1204114.6 2082013.4 1171120.3 700137.2 1193400.4 971313.5 1616500.5 1089483 1735414.9 678912 714837 1272205.1 1606515.2 613230.4 1591110.5 290541.8 2086067.3 1121792.2 688493.2 905227 2172157.1 961432.6 1269496 2059977.6 2387934.5 0 1322743.6 879176.6 962073.5 489420 797725.2 1066350.5 697813.4 1628117.7 1031288.1 140982.1 580779.6 917272.7 0 662665 917518.6 882240.4 610091 1479414.7 1030256.5 0 681065.9 741585 877701.8 1305540.4 908091.1 1084750.7 951748.4 1014857.3 2383001.8 1507481.8 554320.8 1562222.9 1153008.8 0 815019.4 2568243.9 786630.8 721699.5 1067188.9 1026055.5 582547.5 965349.2 826355.1 593519.4 789143.5 1068858.3 1236921.1 1215180.1 703590.5 533536.1 1345331.4 3842758.4 653694.9 682022.1 939624.4 0 859424.1 704067.7 1202329.2 963177.5 1067623.6 998200.1 537088.4 535103.2 928307.2 971730 1014821.7 1506207.7 643011.9 936980.1 1262907.3 307139.4 1154301.7 399935.1 2369377.1 2784806.5 939149.1 390233.4 905935.3 829574.9 934722.9 912260.8 673510 772082.8 938234.2 1606587.3 812866.6 764010.1 1241155.7 843484.6 1564280.2 649534.1 2441936.4 1122930.7 0 724685.3 1227314.3 2593616.8 0 0 729710.6 1556865.1 650787.3 384708.7 569555 0 1053568.5 946607.4 743210.5 486625.8 1405516.3 329.1757_57.4 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M-H;M-H;M-H;M-H Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 329.1757 57.4 3;3;3;3 329.1758_158.8 0 20781.8 0 907138.3 642648.7 1044008.2 0 69192.2 120836 857826.8 196316.7 327800.7 618889.9 256517.1 151266 0 380350.7 396514.5 1038246.2 0 537821 0 0 768354.3 854290.3 1208764.1 1156607.6 108607.3 221260.1 0 357919.4 5595 640896.9 1048692.9 0 495165.3 0 765489.3 908085.6 1208039.8 0 262097.2 497776 409673.1 454823.4 804678.3 768572.1 470634.9 906819.8 987946.3 76126.5 0 264574.8 285846.7 58541.1 213086.9 2204610.8 2176953.7 51034.1 104487.2 194908.4 232547.6 125880.7 95163.8 55822.9 153547.1 41754.6 13529.6 127252 257225.8 201620.1 336531.5 285836.9 47579.6 262587.8 281017.3 53132.2 205848.9 96083.5 10296 5748649.6 95387.7 40637.5 284349.5 758841.1 55561.9 625272.9 89120.8 231683.7 0 324419.8 5809491.6 258487.5 112467.4 22427.6 163025.6 155882.3 194517.2 279251.2 70700 105357.6 329995.3 333864.9 61579.3 5954316 5918010.3 256066.4 0 120391.7 262292.6 225986.6 937020.9 168068.9 53658.3 203355.4 210795.9 289611.4 312093.7 106690.5 0 122233.7 240106.2 222674.2 273837.8 160512.2 267580.4 412634.6 37674.8 37605.3 279660.4 206821.1 169078.6 389394.1 1171369.2 144304.7 0 58230.1 83193 48111.4 74246.5 185728 142513.4 190024.9 187255 208844.9 122611.4 331599.6 299823.3 56282.9 0 594619.5 660569.4 65535.4 897970.8 765986.4 672713 0 0 0 905939.2 499802.7 225359.9 821539.4 1114585.9 355718.4 996939 0 605078.1 81419.1 0 752078.2 32731.8 398715.7 944847.8 549756.9 296694.1 97357.4 400125.1 43029.1 0 0 0 907424.7 0 618971.1 0 3747674.7 204545.1 0 0 0 0 775116.4 124496.1 2439232.2 89417.9 1097254.3 1015761.2 0 0 0 900924.9 1604297.4 264065.8 0 1563376.1 672736.9 0 0 0 0 632089.5 235070.6 367861.7 0 131422.5 18079.1 196785.1 73248.5 103853.6 0 185730.5 1103850.4 328269.7 118554.6 0 12510.2 197852.6 0 298377.3 0 906859 364240.3 753511.9 0 0 412640.4 988952.8 0 258292.6 3334673.7 0 1074264.5 926215.1 867883 0 835064.3 329.1758_158.8 C09069;C14162;C14529;C20632 Carnosol;Gibberellin A15;Dicyclohexyl phthalate;Methyl gibberellin A9 M-H;M-H;M-H;M-H Multiple InChIKey=XUSYGBPHQBWGAD-PJSUUKDQSA-N;NA;NA;NA 329.1758 158.8 3;3;3;3 329.1886_182.2 0 0 0 250904.4 0 0 0 0 0 0 527740.1 0 0 0 0 0 0 0 220673 0 0 0 0 267023.9 0 231223.9 332481.1 0 0 741561 0 0 436197.4 0 0 0 223798.2 0 0 0 0 0 0 0 0 0 0 0 313367.9 561581.9 1071985.3 402295.8 182179.2 367892.3 0 0 0 0 0 0 0 604182.2 0 0 0 0 0 0 0 0 499867 0 0 0 576864.4 765098.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275951.3 370517.2 688295.6 743668.8 460024.3 527915 0 0 0 0 0 0 0 0 0 0 0 483109.1 0 0 192271.9 0 0 0 361555.7 0 223135.1 0 0 0 0 100649.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614441.6 269854.2 661963.6 796694.6 346931 230158.2 0 0 0 0 0 0 0 0 0 0 192359.6 0 0 0 0 0 208722 0 0 0 0 323606.3 227624.6 195654.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611666.3 649795.7 818990.9 594991.4 0 0 0 0 0 0 0 0 0 242803 0 0 0 0 0 0 0 0 0 0 0 0 295617.6 764702.3 0 0 436755.3 0 0 0 0 0 0 0 0 0 0 0 311205.3 0 0 0 0 300908.1 303451.9 458330.5 0 329.1886_182.2 C04594;C04780;C13798;C14765;C14766;C16316;C16326;C16342;C16346;C19613;C19827 (9Z)-(13S)-1213-Epoxyoctadeca-911-dienoic acid;(9Z)-(13S)-1213-Epoxyoctadeca-911-dienoate;13(S)-EOD;8-(1R2R)-3-Oxo-2-(Z)-pent-2-enylcyclopentyloctanoate;OPC-8:0;8-(5-Hexyl-furan-2-yl)-octanoic acid;8-(5-Hexyl-furan-2-yl)-octanoate;13-OxoODE;13-KODE;(9Z11E)-13-Oxooctadeca-911-dienoic acid;9-OxoODE;9-KODE;(10E12Z)-9-Oxooctadeca-1012-dienoic acid;13(S)-HOT;(9Z11E15Z)-(13S)-Hydroxyoctadeca-91115-trienoate;(9Z11E15Z)-(13S)-13-Hydroxyoctadeca-91115-trienoic acid;(9Z11E13S15Z)-13-Hydroxyoctadeca-91115-trienoic acid;13(S)-HOTrE;9(S)-HOT;(9S)-(10E12Z15Z)-9-Hydroxyoctadecatri-101215-enoic acid;9(S)-HOTrE;2(R)-HOT;(2R)-(9Z12Z15Z)-2-Hydroxyoctadecatri-91215-enoic acid;2(R)-HOTrE;17-Hydroxylinolenic acid;(9Z12Z15Z)-17-Hydroxyoctadecatri-91215-enoic acid;Juvenile hormone I;Methyl (2E6E10R11S)-1011-epoxy-7-ethyl-311-dimethyl-26-tridecadienoate;Colneleate;(8E)-9-(1E3Z)-Nona-13-dien-1-yloxynon-8-enoate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=GJWGZSBNFSBUPX-UHFFFAOYSA-N;InChIKey=PBGWNXWNCSSXCO-UHFFFAOYSA-N;InChIKey=JHXAZBBVQSRKJR-BSZOFBHHSA-N;InChIKey=LUZSWWYKKLTDHU-ZJHFMPGASA-N;NA;NA;NA;InChIKey=PSQSSLVXOIJSMX-XAFOFORCSA-N;NA;InChIKey=HHZKKFXQEIBVEV-CXXUKANQSA-N 329.1886 182.2 2;2;2;2;2;2;2;2;2;2;2 329.1968_180.3 0 0 0 0 144274.5 360892.2 282905.4 142062.7 153331.8 199274.6 835529.8 0 138195.6 201031 325640.1 318966.8 159236.8 305797.3 0 0 0 0 246030.9 0 181121.9 0 218617.8 330609 233268.6 0 0 159050.6 429142 0 258107 0 347969 180308.4 250510.3 0 177135.8 0 162811.7 150829.7 276756.3 234185.5 0 375849.4 0 166701.2 0 0 0 0 337895.5 0 258169.3 210175.9 0 0 0 0 0 154641.7 442119.8 0 0 0 0 267091.1 0 179901.6 0 64699.5 0 0 373017 0 0 0 196318.5 0 219486.6 137633.5 175663.5 0 155664.2 183594.5 126875.2 0 0 0 582177.3 293751.8 357740 210917 0 0 0 0 0 0 0 235011.6 95904.2 272031.3 232532.3 0 0 0 348014.8 133677.5 237945.6 542962.5 0 0 0 426929.2 225502.3 214043.9 402474 0 138154.4 142584.5 122412.2 459533.7 276247.3 243267 269943 112736 169653.7 130240.8 491243.5 288250.2 207453.6 0 122064.1 278666 227375.4 264317.2 0 0 338761 205198.2 0 423898.5 186155.7 0 41978.2 0 689051 0 235118.2 0 0 144405.5 287769.1 252946.5 393973.1 0 348032.6 318687.3 0 0 0 214671 168101.2 0 90931.2 101667.1 0 310985.9 265290.9 0 0 298808.7 0 0 0 150351.5 352507.1 0 0 202000.5 174021.9 299639.5 295669.8 0 0 130516.8 384675.5 229748.6 0 152709.4 67683.1 273376 167333.5 0 459544.7 0 0 0 0 0 0 0 0 201121 0 0 106467.4 0 0 166754.3 0 0 0 0 264640 0 0 0 0 511492.8 180390.3 221500.3 327025 157353 0 0 0 0 0 0 140225.8 0 320113.5 467919.9 390276 165779.6 0 204210 0 0 0 0 0 329.1968_180.3 - - - - - 329.1968 180.3 4 329.2335_68.4 10435700.9 48403042.9 79355390.5 80596089.3 2814600.3 863567.7 1262752.8 6553708.1 2881003.5 4102994.8 1968188.5 1742009.1 3140733.9 197968.6 282794 1076363 1446540.3 3774320.2 3280035.7 3732838.1 1018406.2 1825384.7 1420068.2 1908427.3 2526627.8 79845101.7 79707018.7 2175310.3 3142429.7 3084561.3 2007035.1 6762287.8 4547440.8 1581868.5 145113.6 4752880.2 5564695.8 1822646.7 1057114.1 3472568.4 21522682.6 440252.5 1770406.9 3322891.8 3851337.3 5453205.4 1169225.4 2039952 74028428.1 74010624.4 55824211.6 53892433.6 80668280.1 78227184.3 3688245.9 3380442.8 2077638.5 3168493.8 3069923.6 1304441.6 1935864 4663853.9 2045822.4 2701631.4 1955552.3 1395198.1 795591.4 1441828.7 2223361.7 1650262.4 4354099.4 3778221.4 1617958.5 1423834 79217223.1 80279371.2 1626717.9 1559163.3 1619923.2 1796564.8 1912160 1915074.1 3610389.5 2939954.1 6283498.1 1051220.7 6502989.9 3173415.7 1087671.1 3427193 3300041.6 1630403.8 2792660.1 1810536.7 2229023.9 2328621.5 9884756.7 72518595 69940294.3 54075163.1 55863926.4 75933944.4 75014119.5 5328141.4 2224020.9 2435054.2 3816427.9 2066107.1 3869651.2 2822699.2 2926228.2 2567317.6 1865804.1 3920396.8 7986772.6 2398149.5 2621791.5 2231236.2 1883888.3 3748038 8175888.6 8129074.8 1911492.7 78104328.5 1268928.8 2959788.6 3656993.5 2585277.6 4631596.9 2554660.4 1919731.6 6816502 1830888.5 3733682.3 2185794.4 3962137.7 3059761.6 1321309.3 6698106.9 5482615.7 3739923.4 1532346.2 12391814.8 1996904.1 2038704.7 5092761 93233183.5 92030407 57876785.2 49350078.9 84010284.1 50766356.6 1942444.8 1287803.7 1556887.2 1320723 1939532.6 4079609.7 2365303.5 4532900.1 4027259.7 2773632.1 1966338.6 2516898.5 1360345.9 1286087.4 1261766.3 5550790.4 8526613.8 2634303.5 2952033.1 2663669.6 4560335.9 81401884.6 62598297.2 4661722.4 800072.1 1348396.7 1186703.1 1929978 6237098.5 1034577.6 1708034.6 1917504.1 16143228.7 4080339.6 2996412.1 2075854.3 1191743.8 4820147.8 2060101.4 3313932.6 2035079.5 10070131.2 1389711.3 1280532 105220422.7 67531029.6 56689618.9 57246166.2 73241094.3 75046063.4 977213.1 0 0 709345.3 7918263.4 1551102.1 0 2317213.8 2186229.9 1846712.6 3748293.2 4585460.5 0 889336.6 0 0 4122953.8 0 155896.4 955110.4 73215644.8 74545525.6 0 1833170.1 3842630 3794800.8 0 13933513.8 0 20697692.3 3031308.4 0 0 81367.4 12213869.6 9916.3 4775034.3 1867148.1 194011.2 1925400 2344030.9 67856896.6 72147491.9 62935970.8 10828724.5 329.2335_68.4 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M-H;M-H;M-H Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 329.2335 68.4 2;2;2 329.2346_188.3 824432.7 902982.7 827266.1 795875.5 677096.1 827591.1 764164.4 593760.4 952650 1639440.5 895167.3 812090.2 604635.2 545164.6 706953.8 586795.2 718050.9 850471.3 1096802.9 793601 811166.8 1096768.2 730926.7 770649.6 749235.9 901193.5 895670.2 909912.2 1009539.1 911500.4 754613.9 408912.9 703771.4 947253.1 417336.9 829607 791028.8 519934.4 349836.8 738628 751038.3 648972 587652.3 784972 1819217.4 1006413.2 621525.6 587480.4 797597.1 899331.8 1013923.2 943023.4 655018.3 674108.4 896732 461545.7 734990.2 902666.3 1048023.9 592114.7 468351.9 1222463.2 661361.6 1158183.9 354015.9 986426.6 292736.4 942667.4 1108023.3 1280360.5 1024676.2 826698.6 659538.1 537881.2 892962.6 999168.8 973489.6 971416.1 359196.1 956966.7 975959.1 700319.5 740633.7 771663 934787.2 453436.1 1003490.4 710090.1 878789.6 817300 759126.2 1129227.7 875121.1 616880.6 348100.2 691275.6 1002437.4 986908.9 937976.3 635146.3 945538.7 870178.2 800889.8 788646.5 939407.6 978798.8 970011.4 425062.2 1058759.4 1128742.9 1026513.5 800176.1 645398 863495 1021271.8 1069774.4 612447.9 906166 790517.8 1095237.8 783475.5 1125363.1 765247 782367.7 389029.7 714216.6 705810.2 669839.5 772253.4 978723.1 515043.9 1213851.2 585553.6 794854.8 517294.8 1359465.2 705369.5 388849.5 1118286.1 935105.2 826461.6 453093.8 766801.7 616334 889963.5 983115.4 908237.1 716284.8 974129.6 1254926.4 881429.9 1096263.8 380666.2 706035.2 1047334.8 735276 775823.1 944079.1 757317.7 775152 827221.1 750283.5 795160.8 892922.5 820900.2 617698 1055298.7 856950.7 1007560.5 473041.7 918578 702595.8 698685.4 1010282.7 1040748.4 1091490.2 882461.6 436377.3 434852.8 619617.9 1188769.6 562792.3 579980.2 456018.3 974119.9 961869 686386.3 890583.5 454907.4 744912.9 791127 934806.8 143249.5 939927.2 1009381.3 724213.7 1383988.4 703221.9 1150485.3 1070604.8 660429.7 998440.3 936918.9 833667.8 569602.1 910057.4 847174.8 859599.7 274184.8 779673.9 627606.7 828271.4 973595.3 824312.8 332080.8 864104.7 753165.1 726939.7 865758.4 259484.8 968644.9 922849.2 787053.1 761431.9 573874.5 631758.7 1225234.1 829216.5 421355.5 829161.4 868235.4 1205823 902255.6 297338 386434.8 755539.4 1208986.9 875217.5 963620.4 926926.8 591204.8 835838.2 1224121.8 1086357.9 1162728.2 976098.4 918986 329.2346_188.3 - - - - - 329.2346 188.3 4 329.2377_229.8 6736879 8131950.7 10533150.8 10202414.2 7037514.8 15943459.5 3271755.1 11395764.5 7309081.3 17604202.7 17183386.3 6182809.2 8985486.2 5213754.2 15167441.9 9488270.8 9544078.8 10080664.2 7297060.8 19204537.8 12041421.5 19435671.3 3276968.8 9651061.2 8040357.4 16150438 13362314.2 6257078.1 20003393.7 18260952.4 12766645.6 13469108.4 8992459.3 7354129.8 11961167.4 6864151.6 15211849.6 6797455.5 6242896.2 15911038.8 1567788.2 7889623.6 25806916.3 15459205.3 13650757.5 13547837.6 12467583.7 6700493.7 11575958.7 11552289.9 12687145.5 15041735.3 15895555.7 14159881.3 19855872 10401629.1 7809587.8 9939208.4 9577701.4 8117469.4 7695883.2 6163755.1 12274683.4 12584988.9 7011639.2 16866650.3 13647028.2 6967856.1 12670844.3 14934317.8 5158911.8 11789938.5 8060371.8 19349524.5 15623823.3 15518315.3 1959905.2 8053349.4 8602805.7 20931145.7 4410800.3 15600469.1 12694448.7 11330159.1 4725663.4 12237806.4 6311869.5 6073164.2 11370241.3 9224478.4 4720289.6 3735450.5 5470698.7 10903494.5 13889162.9 9938221.8 24351246 13362487.1 13444269.7 12186732.1 13240864.1 13615111.3 13171468.5 8218905.2 9345951 5135886 16541039.6 11988186.7 8110329.7 10799217.9 13028465.9 7932176.9 21122331.7 6736321.8 15394200.4 7042206.3 22259099.7 11667440.2 13713258.7 8748991.6 2884967.5 18340117.9 9106791.5 12727833.1 15076707.4 24456057.8 11557908.4 7228999.8 8527790.9 7433184.6 4315460 11590487.5 16969601 11716726.1 5283608.9 6191413.3 11788396.7 5196540.4 6940338.6 6762978.8 12148521.5 12140685.8 3324495 4360247.8 16644445.1 17611387.4 13264232.3 13866420.7 9669497.4 10729540.2 12593832.6 11312315 11706994.8 7799744.9 18775624.3 6052657 5605263.2 6294977.6 5103122.6 11535169.9 6452267.6 6559777.9 5783581.6 9887476 21394022 22609441.2 10330270.2 15180566.9 10486510.6 5040814.2 6025930.6 15676131.4 4175227 13501744.3 11948119.8 7339456.4 9053240 6962492.4 20351151.1 14066076.4 11337867.3 7912706.7 10163598.4 10698527.7 16877467.6 10342148.4 9102220 12721965.2 9251988.8 11307926.9 2110463.6 8024670.2 21287629.1 18873512.6 10454983.4 11122187.2 17959932.3 15069416 10275726.2 12228571.9 13137267.2 11938574.9 15514347.1 10879694.1 11344611.7 14243549.5 9173721.3 8637298.2 6766646.6 5802080.8 5408902 6651166.6 31024758.3 5963002.4 6954591 8480463.1 16353238.8 5766403.9 18942082.8 14813247.8 13917404.9 8388430.4 14546018.7 11448791 10653373.4 10421206.2 9040816.2 5702081.1 12878308 8517905.5 6829636.4 10855931.4 25705121.8 13321412.1 0 11877332.2 10324787.8 10011868.4 7715344.7 11642912.1 4876801.4 9530097 8227234.9 11503041.2 12565565.4 11006822.7 7330117.6 329.2377_229.8 C06429;C14586;C15116;C15265;C15299 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;NA;NA;NA;NA 329.2377 229.8 2;2;2;2;2 329.2486_242 119506162 169236434.8 262753487.1 249742068.9 160071253.4 271164515.4 62356198 215321261.9 190359519.3 397326575 290450198.2 162639784.8 163182997.4 125679502.7 183196068.1 242733680.1 225847602.6 273843388.7 249511342.4 453297937.1 326138224.9 215299541 65046858.5 284775370 292965460.7 317540296.5 294334577 204455792.5 229631989.3 313285512.6 323963556.1 291025566.5 324363174.1 192539871.1 311567372.1 209725070.7 474187053 246799914.7 137002535.6 348856157.4 10434035.1 238852254.5 424366205.6 369619683 319430806.3 212410248.5 348834039.1 160610778.1 255354911.3 246903858.5 234782984.3 224340464.8 297951621.6 289331743 318512316.9 152810029.4 360138434.2 358998472.3 166424562.5 225529204.4 286657177.4 235625332.5 165262605 219327260.5 274498581.1 467040831.4 151110805 200744892.6 238794464.4 307805622.8 209938697.3 323936260.6 145819149.4 318583047.6 330377673.8 317428532.5 81678222.6 153124828.4 308853738.5 331574055.1 166312452 231371824.5 334708212.9 175579556.8 154871397.7 129137035.3 203059525 172306421.4 236089709.5 197942853.9 141416180.4 155698438.7 163161129.6 188698915.3 220564119 289219859.8 622040257.1 293252170.6 295371084.5 250813973.6 214791997.9 273550817.3 253951056.6 185106972.8 317195143 180557516.6 313431830.3 282094214.5 294115562.7 301230222.1 205001042.5 207249883.6 333150454.7 167077712.4 425587734.4 150350708.2 500343957.2 294402160.7 325041969.9 219074673.5 84166409 439947120.8 230263650.5 279752507.4 277437802.8 455756870.8 177162324.3 181003864.6 230348801.6 210746258.2 134187757.1 325690160.8 425991751.3 298026509.8 171705193.4 176001581.3 253348488.8 90714970 215074070.2 255255340.9 241860991.9 261840241.5 96681232.4 114618580.1 343539150.2 315787458.3 283004065.5 282254911.1 201089806.2 217268918.2 268182740.6 274017238.5 137398576.1 121371180.8 289885516.1 184546321.6 165610779.7 199307448.9 161591945.7 320600848.5 175095319.3 204026434.5 190717523.2 349978750.4 383502382.2 335536998.9 282278419.9 346567962.9 182665331.1 126814738 225022297.5 163203141 128546107.5 292075055.1 294710238.5 131207725.1 332679615.8 184664259.6 503008880.7 269851309.5 224853636.3 150019802.5 209170750.5 277624968.9 399835003.1 244408764.7 279124076.4 169257899.9 191602311 388452697.7 54640940.3 194614276 320455531.4 440716288.4 357992640.5 199664303.9 392112476.3 240672347.3 217231058.7 221496596.3 284605120.4 284988233.9 320288673.2 272461188.4 175652451.1 239350892.9 293740716.8 189875491.8 200460516.1 150108690.5 121976579.2 163303805 391082831.2 153485136.6 223399283.8 160887428.2 628738240.9 188505703.7 259772259.2 231403949.5 388304525.4 266316961.5 273642863.3 272832793.4 272435343.3 396853597.3 242384868 153476373.5 283016820.1 179306629.4 254748547.5 253371904 311959737.5 311075320.3 109671224.7 224781165.7 94962190.7 396368336.6 212044870.2 298271500.1 86352828.9 324181232.2 183714569.4 272748361.6 264922418.1 231877032.4 150617246.5 329.2486_242 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 329.2486 242 2;2;2;2;2;2 329.261_261.2 45660024.5 25663654 34631186.8 34021790.9 40536659.1 30564433.8 18108070.9 25568158.3 42308319.4 88545329.7 53123367.4 36087820.2 39104988.6 23635269.2 37521437.9 43613815.6 43039266.8 56934183.3 59729796.4 69413073.8 100254510.3 45906449.3 17619370.2 40110604.5 54078297 42367021.1 39215342.2 49188444.4 52145937.2 58029132.9 57329453.5 37828685.7 70679399.3 82811967.3 38612330.6 49306493.4 56734081.5 50456936.7 16047297.6 61795361.9 5600022.7 52683676 77093481.6 54593132.2 73300010.1 23854538.3 57082428.6 27450703.2 37953105.2 37244325.6 29312055.4 30846701.3 45799359.8 46743244.3 36512327.7 40515604.9 88560999.6 68616238.1 39074098.4 55361132.4 42509667.7 57867921.7 30670067 26772061.5 40170335.7 73302934.6 13089725.3 33781160.7 65419957.6 81440015.7 57926329.2 68431545.4 30664992.7 62264885.5 44998461.4 43987888 13866813.9 32482960.6 67369104.4 74603930.5 49943522.1 47084037 56631585.9 36167953.6 34496693.4 6795502.6 44600318.5 23653153.6 45435311.9 55350615.3 14042165.5 41478374.5 29122408.5 42544920 52455500.1 60577577.2 81071630.1 38466832.1 37939822.8 25124760.4 28133115.9 38490245.3 37547616.1 24640535.8 96671021 60509726.5 54697536.7 47582968.1 78339827.6 70089902.7 29809201.4 48749438 51021664.7 42344222.2 90350615.6 25938371.9 58806550.8 49508826.3 60426596.5 55116835.8 11504428.8 60821982.3 48831347.4 37776648.4 63566752 69769807.5 37357034 35644405.6 53560581.4 44385545.9 21494225.5 75835768.9 54609115.1 59623962.5 36828208.3 37387913.8 40898044.9 25841786.5 53355550.7 67551075.2 26955041 47127608.5 13841372.3 13312116.3 40562573.5 55144150.8 45865031.1 45995088 30647289.3 27501607.2 42514921.9 41670907.9 25050804.2 23020509.2 48920674.9 19851318.1 57887126.3 40654122.6 35876349.3 60000494.1 36869244.2 22014457.2 46007078.9 80854299.9 55410521.4 60312915.1 61044482.9 58081744.8 40339100.3 47060285.4 55607132.7 27176994.9 33759107.8 45747364.1 43133955.7 30106213.6 84309336.6 32147425.5 89056811.2 41462494.8 46427738 27754571.9 34504232.1 81085541.9 73073494.5 36969969.4 44395600.1 38996463 32794163.2 54054563.5 3661247.1 33404508.9 61644056.1 78229390.1 71018119.9 29273829.4 58757329.7 36873705.1 25774062.2 25763340 39593696.9 41703269.2 73391445.7 63413742.8 30293052.9 48280634.4 58202290.5 36235193.1 24467340.9 45686491.9 40543685.5 51726359.3 54622078.1 23488295.2 51719895.3 41052344.2 91783456 59824103.7 40444441.7 38464588.4 86863250.5 53109448.5 39080544.1 37896084.2 63000525.2 51357670.3 40392625.5 31649217.2 64346342.5 41034250 88772618.3 58680690.3 36531116.5 50360545.9 8576536.3 51685630 4367502.9 63068383.1 55124740.3 54331882.7 5846637.8 53711507.8 33960104.9 39027789.3 39007230.3 23980079.8 36045985.3 329.261_261.2 - - - - - 329.261 261.2 4 329.2697_289.2 461171375.1 323951413.1 410298082.8 397844922.8 356392138.3 334515211.2 209636809.1 402837198.2 434649462.6 836266416.5 756657612.5 395762213 411260965.3 249197364.9 396544770.1 399904539.2 396320528.4 414161888.6 617349104.5 548359403.5 686344010.9 409553184.3 203883482.8 434714177.7 564343512.8 441036336.8 423382285.7 573305730.2 453952821.2 536495105.9 484950192.1 486312262.4 562737690.9 541358796.1 245430690.4 467436793.5 551127673.4 535738301.8 302210958 651051402.9 96465798.9 490059722.3 670677249.4 450314995.1 708430303.3 292700811.9 400528995.5 375135683.2 424682111.5 437792250.6 329120680 345466411.8 561496595.9 562276718.8 602277750.6 357411053 759986492.5 587509519.8 397128927.4 501215991.3 532949100 667453968.4 351034365.2 592888374.5 560098055.3 618215534.5 190071953.2 361395693.4 516092897.2 543328319.8 661983569.6 589600765.1 275894454.3 335183578.1 500533179.4 445224595.9 228359397.7 304139005.7 645278017.6 643840104.2 328358216.6 518758414.5 555024159.1 426585866.1 290220308 146906870.7 381846959.3 364646523.8 418756812 413244791.8 280552920.1 310378486.3 304145675.7 282093566.7 516943781.1 590083263.3 604467512.9 424023788.3 428110209.5 289699803 331247076.5 446976598.6 428496009.7 311831403.8 548215704.8 411783067.8 629620620 505337587.9 575566051 553046012.6 467096660.9 693200953.7 580420115.3 376178623.8 715937450.9 289745481.1 512461645 519193717.7 593047853.1 532469557.4 170997600.3 546409300.2 473015603.2 430287138.6 447137541.7 635882688.1 303179479 387746266.7 510116665 372087570.6 309962537.8 582904080.2 479928074 704811534.2 398845793 405246354.7 446579376.6 145590446.9 501654783 525637733.9 318686066.3 446872655.8 194824703 184796957.5 429242856.8 573065326.3 562604274.9 541274831.6 354978391.5 307940098.6 538652091.2 524286601.8 323123547.9 308227248.7 341510775.4 325958434.5 408424188.1 363690498.1 332126591.9 440207072.5 333725455 300302104.2 428933529 582933040 501563315 365315207.7 403593552.5 400103527.6 479228176.2 407937630.4 500903070.5 288280345.2 344092412.6 524044338.8 458867819.7 410516776.5 646255567.1 269511799.4 690015458.2 447521062.4 467632446.8 299039808.6 326374306.7 701960561.4 691057426.7 455158309.4 541290784.9 362636929.4 409127152.7 663070364.7 114395286.3 426332956 560222233.8 680191780.7 701911212.7 402813880.1 690984286.8 457906309.4 313532508.5 305205644.9 430803631.6 459249840.8 597195715.2 509981599.8 376777430 489933814.5 427654386.9 415185058.2 335437186.7 295488872 406504163.7 611406472 471843864.4 347915342.7 494147353.3 349637067 796873692.8 484928469.4 389562748.2 424582384.5 703440262.6 406001877.3 435384562.9 448222301.5 541331344.3 667374186.3 438786001.2 410883363.5 493673283.8 460082803.3 622720563.5 563894710 411099970.9 492440989 87834883.4 425517410.1 110658779.4 767794371.5 382875806.9 487401040.3 147022613.3 505333651.5 385959017.1 445663367.7 438404042.1 308420285.9 384137246.9 329.2697_289.2 - - - - - 329.2697 289.2 4 329.358_244.3 237770 1059309.7 1469914 1692744.5 907320.1 1535814.8 359886.2 1643850.7 1304512.4 1888916.8 1620655.4 707014 0 504778.1 837599.1 1305812.1 850770 612744.1 863391.6 3074911.9 0 516973.6 0 2259969.4 1173784.2 1660864.4 1451706.4 0 718498.1 970898.5 1408278.9 1375443.9 1298082.8 101038.4 1374655 0 3211001.3 855012.3 579057.4 1232249.3 0 802962.6 1089166.9 1745091.8 1318525.8 985870 1220077.9 0 1154742 1039754.6 1059795.7 1031513.5 1488607.7 1425263.6 1409430.9 0 1309241.7 1813327.5 1972632.3 392365.9 1125935.7 0 586082.6 863414.7 1337230.9 2362970.4 630529.7 805085.9 507936.1 1537987.2 0 1157752.4 0 1589566.6 1771095.4 1962842 0 616431.4 1135739.8 1645818.8 0 1323114.9 947955.9 468673.6 447354.8 580854.7 894640.7 676078.3 796871.5 916085.1 592684.2 770753.4 995805.5 920733.6 753723.5 1126827.6 3652254.6 1578182.4 1508224.7 1598072.3 932761.3 1286496 1176157.4 858143.2 1043736 581360.7 1474180.8 1390435.7 0 1114117.2 1033427.3 848168.1 1582063.2 4386032.7 1351964.5 695323.8 2126338.2 1292451.1 1548084.6 1507771.1 0 1499485.1 916430.8 1274557.7 997557.6 1918337.4 901455 698861 680174.2 899858.5 534066.8 813844.3 2493544 1249192.6 519405.9 0 977432.7 0 578386.5 1040469.4 1285612.1 1205987 0 0 1408339.6 1520865.7 1429021.5 1415843.6 971569.3 1047722.2 1604147.1 1815563.8 1606.6 0 1666497.7 868340.1 666110.5 1036884 0 1534342 857016.6 555362.2 450461.2 1250819.7 2426142 560221.9 999955.2 1445323.4 758184.7 426452.5 698084.2 357177.2 0 1307243.4 1305631.5 0 1098140.4 677222.5 2736275.7 1480211.6 1117832.9 670983.5 978210.9 0 1158397.5 954576 1427247.3 0 977857 1803782.2 0 891954.7 1358403.7 2399068.5 1686141.1 1080858.8 2166267.9 2250378.4 983920.1 558264.6 1464132.3 1100631.6 0 772279.3 424217.6 1242411.3 1289685.9 725727.4 0 0 0 0 2348418 0 417970.3 0 2604920.1 0 1145140.2 832600.7 2037050.4 978962.5 1140719.2 1186850.6 832320.2 2241460.5 1038624 0 1307847.6 0 0 750352.2 1173312.4 1293143.7 0 576647.9 1632819.5 2412004.7 349582.9 1244677.9 0 1614099.3 639509.7 1297984.5 953573 1044815.4 0 329.358_244.3 - - - - - 329.358 244.3 4 329.379_289.3 3251061.5 2191766.2 2874545.6 2776796.1 2242040.2 1896006.3 1319787.1 2658913.2 2915751.8 6064927.2 5439583.7 2535573.4 2759513 1545226.4 2561484 2568904.2 2622997.4 2764040.6 4312177.5 3711870.1 4508531.6 2652230.1 1147926.5 2604682.5 3883390.5 2977554.8 2875663.1 3939293.4 2899295.6 3495323.2 2993476.9 2889633.1 3465457.1 3599234.4 2321498 3071684.7 3617688.5 3468034.4 1878679.7 4223226.4 358378.1 3336517.8 4495184.1 2932338.9 4963990 1774157.6 2554686.3 2390741.8 2872770.8 2942890.5 2092388.2 2303753.6 4011843.3 3749506.4 4075329.6 2290608.4 5128438 3968632.9 2644363.8 3366944.3 3635791.9 4467695 2317752.7 3686610.3 3679559.2 4223246.6 1112847.9 2264794.2 3482349 3455094 4593951.6 3995660.1 1670518.3 2221273.6 3522844.4 3056938.2 1343677.6 1906507.8 4539029.9 4237433.8 2063605.8 3518747.8 3741657.5 2884212.2 1766386.3 790595.4 2507294.1 2296993.9 2718507.7 2720807.8 1615107.8 1892764.9 1787254.7 1718609.9 3526878.2 4073914.8 4094162.1 2786946.1 2964754.4 1872730.8 2040922.9 2932116.2 2943673.4 1941719 3824094.9 2732348.1 4532250.9 3407632.1 4054919.6 3682915.4 3099418.7 4945714.8 4071191 2422367.2 5114139.2 1766670.8 3305157 3271210.5 4021714.5 3543428.7 711772.7 3416326.5 3022370.5 2756233.9 2599736.3 4170191.3 2451957.1 2249844.8 3291315.8 2024505.1 1690542.9 3498444.8 3004828.1 4730841.6 2352671.3 2251281.2 2707928.9 1067382.4 3133061.2 3634222.6 1840306.4 3080513.2 889137 826567.4 2618724.9 4172989.4 3959123.8 3889144.1 2323399.4 2330278.7 4399546.8 3677174 2236638 2012366 3717080.6 2250407.8 2855156.3 2288684.2 2250729 2822955 2339613.8 1869106.2 2656936.5 4001190.1 3498855.3 2108723.4 2576901.4 1966812 3118673.4 2692172.8 2992128.4 1812002.7 2077607.5 3561899.4 2876775.5 2354228.1 4047873 1546528.2 4349325.3 2651611.6 2764772.9 1982118.8 2034850.7 4590933.7 4586245.1 3071551.9 3035265.8 2134077 2948268.2 4477588 792029.1 2754708.6 3728025.9 4929710.4 4929012.8 2661127.4 4796597.2 2606685.6 1392711.9 2040687.1 2534329.3 3188151.7 3216577 2617390 1859584.4 3233979.4 2489934.9 2340519.2 1869971.3 1740748.1 2451761.6 4229027.8 3377182.9 2200884.8 3315094.5 2174018.1 5709563.4 3391388 2463932.2 2991220.3 5302114.7 2366446.7 3096502.8 3264170.7 3765942.8 4525748.3 2828572.8 2545558.3 3214171.1 3088814.5 3743065.9 3431085.8 2630737.4 3451835.8 0 2777703.4 276740 5288263.8 2486206.3 3163318.7 944559.1 2905179.7 2513494.5 3200999.9 3131449.2 1709873.3 2458023.7 329.379_289.3 - - - - - 329.379 289.3 4 329.4827_19.2 1268007.9 1829664.7 1208871.2 1278589.7 1399692.1 1727516.3 1285402.5 1440882.5 1447020.9 1456490 1513416.2 1825247.3 1502765.5 1245356.7 4387462.5 1443999.2 1687531.7 1449338.9 1470690.2 1444375.3 1916686.5 1384773 1368707.4 1672971.2 1573576.9 1231970 1253580 1391051.3 1757894.5 1502816.8 1342552.3 1566245.3 1725112.4 1395357.5 1978357.8 1442212.9 1441484.1 1603794.9 1537133.7 1671577.3 1529946.5 1339437 1503414.3 1397027.7 1258294.8 1565103.8 1653304.4 1421334.5 1498926.3 1525806.3 1039656.7 0 0 0 1421376.5 1453312.9 1620075.3 1472696.3 1521636.9 1461945.6 1715461.7 1510741 1582497.2 1412476.7 1556074.4 1570166.4 1460378 1540356.8 1974126.9 1555844 1447387.1 1397528.8 1392617.3 1453666.3 0 0 1514221.3 1633503 1513308.9 1385494.9 1526446.6 1508182.5 2093655.2 1529951.7 1444457.3 1428039.9 1523310.2 1339749.6 1395653.5 1291446.3 1373064.6 1398903.8 1376360.3 1384463.6 1453697.3 1333451 1371894.2 4478043.1 1020717.6 0 0 829337.6 810206.8 1387426.7 1704725.8 1553012.3 1616647.8 1488447.1 1598906.9 1492984.4 1553826.1 1375512.7 1462669.9 1444353.4 1559701.7 1432480.2 1935050.5 1554136 1386573 1400508.3 1325737.4 1809664 1393497.1 1077939 1623760.8 1529413.1 4215738.8 1430949.4 1506583.2 1446594.1 1395342.5 1479271.6 1611063.4 1532299 1423289 1395482.7 1482327.9 0 1559463.9 1371327.5 1662895 1516525.2 1426251.7 1389086.3 1633406.2 1925687.4 0 0 0 988587.8 1044035.1 1069359.1 1382224.4 1347782.5 1604271.1 1370690.2 1377211.1 1237542.9 3197142.9 1614524.3 3281200 1569918 1416939.6 1586962.9 1667658.6 1639318.9 2775177.4 1447326.2 1691994.7 1672587.5 1371909.3 1505054.5 1580712.3 1431596.9 1165960.5 1520054.9 1498401.8 1443503.1 1346903.9 1454951.6 1486782.9 1312038.7 1407079.5 1403547.7 1449091.6 1394337.5 1394110.7 2828756.3 1487535.1 1671460.3 1279873.8 1526835.3 1368998.2 1525015.2 1539917.8 1304465.7 1312667.2 1327893.3 1209947 168022.5 664665.1 747843.2 1979308 1548868.1 1715321.8 1523477.5 1918709.3 2136782.8 1843727 1897618.2 1784790.3 1629646.1 2018766.4 1541033.7 2081980.9 1727329.6 1409313.9 1426687.8 1794880.7 1811716.8 1444268.3 1976354.3 37354.5 0 1448385.5 1788577.9 1752808.2 1860132.8 1612945.1 2006677.5 1804514.4 1401264.9 1366733.3 1476602.2 0 1719275.8 1422801.6 1415890.6 1732999.8 1879072.9 1569533.2 1448085.1 1362765.5 1200659 1339177.4 1390767 1428567.6 329.4827_19.2 - - - - - 329.4827 19.2 4 329.8855_146.5 387123.4 285620.2 298090.8 191238.5 343277.8 368464.1 408983.9 382247.1 326088.6 265914.4 60442.9 602365.7 589586.3 613897.3 300021.7 524876.3 626104 483802.7 687552.6 627550.8 407122.6 655644.7 624608.1 371890.6 677622 160228.3 290070.5 186368.7 538657.9 396532.4 392987.7 502440.6 284395.4 444625.6 469496.7 418021.3 308748.7 345065.5 662563.7 469699.7 646082.6 646015.7 588729.1 614588.9 635431.9 462295.5 486696.9 621265.4 300505.3 287756 219734.3 0 0 115397 485659.9 520045.7 683950.3 560225.5 654868.5 499837.9 328007.4 293643.6 483726.6 306270.7 257238.4 289997.7 196685.2 660631.6 599375.2 496298.6 395138.2 487783.7 400829.4 443272.8 173578 0 429212.7 417237.7 582274.6 608218.8 56031.7 393200.2 410609.8 286334.7 465670.8 463505 691005.1 500599.1 509095.4 456511.4 605338.9 540080.1 391070.2 616872.7 615622.9 556173.9 649589 276481.4 185815.1 221952.3 196168.6 241746.8 202451.4 212650.2 368264.7 551592 485024.2 534108.8 456743.6 493170.9 435974.9 421492.1 369249.9 437544.7 227040.8 657283.1 521734.6 439333.3 496363.2 260723.4 456748 603439.9 459198.8 55032.8 684301.4 426516.3 328478.4 628720.7 660504.8 432649.1 660308.5 378055.1 330480.1 270363.3 650151 507175.1 607171.7 252084.6 604723.1 660744.8 644591.1 533748.9 577512 530787 632703.8 492950.6 0 143892.2 0 185758.7 396771.9 0 354813.4 676195.9 149684.3 668169 409518.7 467946.1 628611.1 357832.9 401446.2 320387.8 536485.6 625181.8 419891.1 395699.3 784191.1 514638.9 627079.2 548525.3 526059.4 540413.8 764596.2 220300.9 213187.2 348435.7 528126.6 591666.9 594109.8 358800.3 634379.7 459852.3 466843 316557.2 282175.2 281111.8 269910.3 377269.4 701263.4 301568.1 549473 348145.6 281449.4 334452.7 517575.1 547587.1 139450.9 357154.2 317675.6 292585.6 395466.8 469134.2 327600.2 689392.7 610818.1 561622 375674.5 237914.6 314760 431584.4 416646 249835.6 262823.9 373108.3 480359.5 508916.7 322171.7 502794.5 672486.1 366304.5 248454.3 619703.1 207781.3 0 587934.8 239963.4 160599.4 707885.5 606720.3 561172.7 710222.7 537019.7 388735.3 306240.5 201588.9 669332.5 532896.8 202133.3 393873.5 660101.6 462254 746074.4 561541.4 364733 411614.5 422559.8 316784 329.8855_146.5 - - - - - 329.8855 146.5 4 329.9628_19.1 219147.8 1872830.1 254526.9 391421.4 192249.8 253788.3 197629 302438 459189.2 222889.2 229052.8 253804.1 1151434 212959.4 195070.3 237593.1 254010.6 216104 228959.1 512254.5 287261.7 230126.6 211161.8 216172.5 238037.2 205444.3 191339.8 576208.9 209491.3 255279.5 253057.8 227988.9 270209.6 213117 246970.9 168752.8 226646.8 246225.9 230332 241363.8 244089.9 532931.1 222932.8 383841.2 197758.3 149468.1 214032.1 208564.2 242640 237014.1 390910.4 0 0 0 598106.1 221600.7 169023.5 240802.1 246740.2 212472.5 263909.4 904095.5 172129.3 199799.4 195506.2 195809.6 237989.1 856075.8 249818.4 136627.7 233386.6 204297.5 207296.8 229130.5 0 0 209973 203049.6 187287 205456.3 218975.1 231728.2 637649.2 233111.2 209511.2 232754.1 265246.6 176617.2 1635681.7 211840.3 446053 217047.1 191370.5 208565 212071.2 179393.8 221396.9 0 436700.3 0 0 0 0 128332.2 189633.6 193201.7 211390.8 259969.4 1159609.4 223123 239329.2 168440.6 164258.2 221900.8 178617.4 247171.1 354089 239536 181898.2 477981.8 170874.8 290147.2 209683 0 331651.4 261840.5 272105.3 180758.3 187077.9 922072 182745.5 494200.6 248734.3 245166.9 255899.5 159926.3 233492.1 0 595836.7 159465.5 245789.2 295885.7 853878.2 191587.6 245588.4 270461.3 0 0 0 385912.9 256163.6 279232.9 491782.1 203708.8 160142.6 287203.7 286000.2 211109.2 169911.3 331195.7 225873.2 304950.8 249181.5 271976.6 336857.5 199571.7 235688.1 274788.8 291925.5 342938.4 243937.7 234960.4 508348.9 168533.8 0 316592.9 219852.7 269278.3 166643.7 1544190.4 229151.2 191233 243041.2 193918.7 193843.3 167608.4 233343.4 201368 157525.1 343623.1 211999.2 241883.9 212455.7 1179918.8 356177.1 193836.7 0 0 0 0 1767189.4 0 199749 229112.5 265062.6 135817.1 289176.3 255573.6 227681.3 294296.1 285582.6 230835.4 272810.8 251406.3 282584 258829.1 259232.7 230386.5 205389.2 325790.4 219713.1 242015.6 0 0 264285.3 293676 304007.3 230675.1 196003 261051.7 276814.2 261392.9 229912.2 257571.3 0 295866.1 222227.7 184189 286709.1 282089 229795.4 241491.7 255852.9 312316.6 264799.8 0 899409.4 329.9628_19.1 - - - - - 329.9628 19.1 4 330.0336_29.9 0 37910701.2 32150601.8 34028303.2 0 0 0 0 0 0 18596830.6 0 0 0 0 0 0 0 0 0 0 22214227.1 0 0 7559728 28587136.7 32541866.8 0 0 0 0 0 0 0 15251816 0 0 0 6158969.4 0 0 0 0 0 0 0 0 0 25670054.7 24471047.6 65906074.3 81266398.6 95561242 87521125.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55099304.1 74925772.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20151893.6 26683012.4 45367702.4 72909076.9 44984521.7 35800914.3 5332477.9 0 0 7086160.5 0 0 0 0 0 0 0 0 0 0 0 0 0 6702503.6 0 9332526.7 40117193.6 0 0 0 0 0 7911500.3 3107786.1 0 3602791.4 4597859.6 0 0 0 0 0 3589511.4 0 0 6164425 0 0 6432663.5 59448006.3 74204332.6 130113146.7 38383012.5 39721690.8 11367788.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2968903.4 67696113.6 10540195 0 0 0 0 0 0 0 0 0 7562071.8 10148321.5 0 0 0 0 0 0 0 17903343 0 0 42708643.5 27546865.2 58025668.9 64514426 39262836.1 30805360.2 4479904.8 0 0 0 0 0 0 0 0 0 0 0 6804165.1 0 0 0 0 0 0 0 76883206.9 68556520.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459333 0 5803722.5 1024140.2 2347933.8 34898373.7 0 330.0336_29.9 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 330.0336 29.9 2;2;2 330.0427_37 0 25232311 17330633.7 18066144.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19800556.1 21364210.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14276922.7 14445427.8 31211439.5 32992680.6 24385308.9 23924652.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20758443.2 20238187.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16297791.2 17851789.7 30994673.7 31366249.1 21191451.6 19894650.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18575109.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16822332.3 17435753.1 32309913.9 27280884.5 19577585.5 10776130.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22182618.1 13251464.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17787815 16688465.1 30140345.8 32305468.9 20614278.4 20420214.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22499482.9 23645301.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12497729.8 13012149 22647280.9 0 330.0427_37 - - - - - 330.0427 37 4 330.0608_221.6 0 0 0 0 77728.7 110109.2 994332.1 0 337770.3 723105.1 633489.6 722732.7 178251.1 0 908808.3 0 1957513.8 0 622648.5 0 0 292968.9 916738.5 1208594.5 0 0 0 1190575.5 18419.9 1492769.3 300998.9 0 1030868.3 28636.2 0 0 327671.1 167648 679386.5 817795.8 0 599365.7 193855.6 0 711993 523242.8 0 180159.4 0 0 0 0 0 0 630283 27643.2 898602.8 255508.7 596280.1 885369.2 366136.8 779018.1 0 258568.1 465671.5 0 0 372020.4 667821.9 2373849.6 546436.5 287142.3 228458 276217.9 0 0 131907.7 599459.3 0 0 426171.3 0 100186.9 360405.8 493464.1 0 101938.5 222855 291476 712197.4 914877 642970.4 892400.2 674183.2 513040.1 2593228.7 0 0 0 0 0 0 0 723898.3 0 0 0 0 367954.6 306510.9 1415786.2 267328.8 297429.9 439869.3 292452.6 552568.7 0 590775.2 365895.1 0 0 500813.1 778203.2 0 290253.5 0 449995 528602.1 448256.4 403989.9 384352 689475.5 284456.3 428761 661973.7 437240.7 383847.1 0 367168.9 533041.9 598571.6 1171455.1 3667516.9 411370.4 353097.9 0 0 0 0 0 0 0 26224.5 157978.1 1424491.4 499479.6 0 473839.6 496868.3 0 1265042.5 0 436800.8 1477475.2 103116.4 0 1878706.4 0 874662.6 1898982 450238.1 392179.4 207100.7 0 0 953797.9 347891.5 230603.8 385782 186556.3 439168.9 0 0 0 0 297212.9 0 384693.7 83345.7 474937.2 0 192136 19327.1 0 2115940.2 292780.2 0 0 0 0 0 0 0 230387.4 0 640795.5 291330.8 1443787.2 0 139844.9 1863133.5 0 0 0 0 452294.6 0 201412.3 0 0 0 0 0 0 1048729.6 0 413654.6 0 0 0 89817.9 951066.3 171143.5 0 0 72269.7 0 956950.7 264035.8 141754 461546.7 1489762.7 0 0 0 0 0 330.0608_221.6 C00360 dAMP;2-Deoxyadenosine 5-phosphate;2-Deoxyadenosine 5-monophosphate;Deoxyadenylic acid;Deoxyadenosine monophosphate M-H Unique InChIKey=KHWCHTKSEGGWEX-RRKCRQDMSA-N 330.0608 221.6 3 330.1638_290.4 472768.3 271320.6 429889.3 301695 336638 267078.9 140426.8 309005.7 0 0 0 335103.3 0 0 0 360900.6 0 399543.9 631673.6 732656.1 651432.8 410824.5 131792.5 0 344970.6 416214.7 321226.3 578237.4 408944.3 546232.5 0 0 501232.1 520768.2 0 0 0 0 269675.4 0 0 519630.5 595954.1 0 0 153069.2 391687 0 294817.8 374624.5 255630.5 362196.1 0 0 0 0 532613.3 0 0 394241.7 0 0 0 0 0 0 0 226847.2 0 0 0 467825 0 354158.2 533341.2 449115.7 0 0 0 0 0 634540.8 0 0 0 0 356425.1 0 0 0 0 223215.5 0 0 0 0 0 0 0 141737.6 0 350987 285309 0 404197.4 272550 0 419128.4 0 0 0 584915.5 0 0 713347.9 0 0 383051.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466071.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343340.8 0 0 0 0 0 0 0 0 0 0 0 0 250615.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348112.4 338279.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698085.1 0 0 0 0 0 0 0 0 0 0 0 0 298743.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261430.9 0 0 330.1638_290.4 - - - - - 330.1638 290.4 4 330.192_37.8 0 0 0 0 1385194.6 1451076.4 842887.2 782203 2268801.1 0 0 1741355.2 0 0 0 0 1085006.1 2522504.4 0 969942.7 942425.8 0 752356.3 0 795961.8 0 0 0 0 0 642776.8 0 1953232.9 0 0 2411168 1365988.3 0 0 0 620730.7 0 0 1019769.1 0 909565.8 0 0 0 0 0 0 0 0 0 0 1325800.1 0 1976246.9 766546.4 1277909.4 0 0 0 0 0 0 1367375.7 2286377.6 826273.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 935557.5 0 735737.2 1594673.9 2039371.4 0 0 653192.4 0 0 0 0 0 0 0 0 0 0 0 0 1223356.1 558208.7 0 0 490792.7 0 1098639.2 0 706001.5 0 1191399.8 714516.6 0 907916.3 0 1641588.6 0 0 0 0 1532888.4 1455009 0 0 2003599.8 1617621.7 0 1776104 1626300.4 0 0 0 0 0 1082578.8 172987.8 2283440.7 0 0 0 2513195.7 1185481.9 0 0 0 1522840.4 0 0 615105 0 2797427.4 0 0 0 0 0 0 0 0 0 0 0 1501035.9 884875.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020617.5 0 0 0 0 0 0 0 0 0 1209197.6 0 0 0 0 0 0 0 0 0 0 810555 0 0 0 0 817683.7 0 0 0 0 0 0 1530701.8 0 0 0 1291500.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742176.6 0 0 0 0 0 0 0 0 0 0 330.192_37.8 - - - - - 330.192 37.8 4 330.2362_65.9 2158295.4 10289973.7 12488591.1 18957722.7 894914.2 0 0 1772172.9 0 0 0 0 0 0 0 293146.8 0 1023431.1 878593.1 810082.2 0 0 983350.1 0 654873.9 18471839.2 11404727.2 678391.4 0 791571.2 0 1130289 2127300.5 0 0 0 1598859.4 0 0 966744.9 3302905 0 0 0 0 1269408.8 362313.3 612769.9 15594004.5 18085717.2 8278052.6 9526165.4 17873052.1 15523219.3 0 554889.4 700291.9 425365 0 0 0 0 167354.2 0 0 0 0 182234.6 0 0 1082561.5 908052.5 0 0 12924307.9 15710603.8 0 0 0 0 231556.3 873803.5 0 491634.1 1122723.4 219253.3 1379120.4 0 0 0 0 241912.8 0 235851 0 0 2369893.4 14824909.8 14529673.8 8386101.4 8404109.5 11380376.5 17015664.3 224892.4 0 0 0 0 0 0 0 0 0 583400.5 2374613.7 0 70914.7 0 0 0 1182457.8 1447036.2 0 11061871.4 0 0 0 0 0 0 0 811554.1 0 473877.2 0 0 0 0 510070.3 434723.4 171837.4 0 1784046 0 0 0 18625060.1 16089304.3 9365135.5 10223840.4 19620995.5 11260801.7 0 0 0 0 0 0 0 1223219.6 1119766.8 650364 373610.8 924201.6 0 0 0 1260646.4 1472099.9 0 0 0 973155.4 18770900.7 5868093.8 924329.8 0 0 0 0 906020 0 0 307661.6 2656080.8 734059.6 648326.2 0 0 979094.1 0 746152.3 0 1667562.2 0 0 13268946.7 14715098.1 11315488.5 8809716.1 16210407.5 13165567.2 0 0 0 0 2095195.9 0 0 627113.8 774771.5 887322.8 0 1067568.7 0 384873 0 0 845363 0 0 0 17164854.4 9803956.1 0 0 723651 546356.6 0 4094660.4 0 3058546.2 0 0 0 728238 2705678.3 0 1214472 702523.8 0 394425 1217127 5811505.1 17334489.5 14705184.6 1657154.1 330.2362_65.9 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M_[-0];M_[-0];M_[-0] Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 330.2362 65.9 2;2;2 330.2436_228.9 446030.8 419602.1 572872.9 629520.4 442140 1273947.6 0 872625.7 0 0 1452305.9 315145 0 0 1313983.9 1364052 471397.3 521539.4 208076.4 1628948.1 0 1677942.7 0 0 371569.1 1111910.6 882089.4 1224129 2146089.7 0 729685.4 0 0 1561253.6 761712.3 0 1123419 0 480285.7 1149779.6 0 724824.9 1911081.5 0 711711 1171562.6 927956.1 24069.7 1434936.7 0 1363168.5 765499.7 1816680.2 1118542.2 1161303.6 0 381939.2 0 0 1086910.5 0 210408.2 670715.3 0 0 0 822598 305739.1 0 0 0 0 0 2215290.9 0 1131693.3 0 0 0 0 0 1025948.6 0 705525.9 0 0 757330.3 0 0 370949.4 0 787445.3 0 1795500.3 983695.1 0 0 779719.9 0 663324.8 0 0 703904 0 666005.6 0 747195.7 781250.5 0 0 1078893.4 749065.8 2000577 0 716249.2 797713.1 0 1024223.6 0 0 0 1462938.3 0 0 1988679.6 0 0 0 0 667765.8 0 0 3051502.1 0 0 0 0 0 556864.1 0 694502.1 655005.3 0 510460.9 0 1326622.5 871944.1 847108.6 707305.4 360660.1 433698.4 0 0 0 1510397.4 467466.4 0 0 0 826499.5 1501706.4 1100721.4 658236.6 1041586.5 786169.9 0 1283438.9 703920.6 1418582.3 0 0 1707354.9 85176 397350.6 374996.9 0 0 15268.7 1856308 1727980.3 1823971.4 0 1899194.2 271711.5 0 666417.4 0 549919 1293611.9 542786.4 0 1570686.7 1135680.6 0 0 1208350.8 0 0 595772.6 944535.2 0 542908.9 2098175.5 1720676.4 0 0 593340.3 0 687734.3 0 0 0 2028963.3 0 0 254209.8 856726.1 963459.7 926576.6 1296842.7 0 0 488813.9 0 2078319.2 0 0 0 524563.8 319387.8 467342.8 0 1763264 642809.4 0 872906.8 1395006.3 925429.3 0 0 0 0 844685.5 487662.5 626695.1 429001.8 0 330.2436_228.9 C06951 Dicyclomine;Dicycloverin M+Na-2H Unique InChIKey=CURUTKGFNZGFSE-UHFFFAOYSA-N 330.2436 228.9 4 330.252_241.9 37341459.1 41871138 62223977.6 57270153 42006512.4 63952510.3 14610216 52382521.6 48373690.6 98413626.7 68314699.1 41346158.6 38415438.1 29661329 46145780 58460364.4 57264313.3 63505683.7 57852844.6 108103970.2 77535483 54182176 14478020.2 70560554.6 67791874 74481365.2 70830260.7 55181105.5 56419676 73597949.2 80530715.5 69387095.6 76348807.8 48680270.5 76660865.9 53552050.7 112575580.3 58461368.7 32408373.1 82487417.3 1660601 56072541.4 100433181.9 91722247.4 77594482.5 50050766.7 81392529.5 39196604.8 59770313.5 60797375.4 56872501.9 53083978.7 73889681.4 68836940.7 75170188.9 37395560.1 83975544.6 83537335.1 40290993.8 52062488.3 70325673.7 55191080.5 41353077.3 54507032.8 64103447.2 109202804.2 34899692.6 49749300.4 56873298.3 73487784.6 51930386.8 75100455.9 35155241 74902767.2 81946753.8 79655529.6 19887502.5 37765974.5 71803695.4 76312727.6 42877329.8 55415754.4 80902031.4 43055571.5 37218388.3 34272288.1 47993037.8 41950207.6 61294993.5 48340045.7 35108176.3 39242619.9 39471486.2 45152066.6 57609104.4 70148029 150984791.5 74037517.2 73457389.2 61635601.8 51414437.8 65579378.4 62807033 42285051.3 72440318.6 40885417.5 80459223.9 70263382.9 70835665 72277380.4 49013788.2 50842057.9 86486225.4 37330994 104395607.3 33593850 119248329.2 69519508 80286509.8 53526638.8 17658467.6 104877232.8 53431232.2 64979003.8 65487215.7 108269641.9 57846727.4 40934015.7 53799831.6 49178991.5 30784186.8 76566073.1 101845746 68950469 39950402.9 40837873.9 58526823 25141141.8 51291478.7 59951052.8 54494185.6 61416640.2 20576561.6 25530351.7 83040371.9 74964814 66155116.2 66088476.1 45865531.6 51266933.7 61454631 62675900.1 34579274.5 30072076.1 97851138 44970714.2 40007365.3 46974440.3 40029947.7 72659837.6 42216750.6 48651025.2 45412436.8 81902070.2 85649726.7 117763332.9 67691580.3 84807211.6 44711382.4 33003286.3 53962990.6 39939815.2 32722607.1 67504450.3 65818936.3 33689711.2 77335338.2 43974532.9 110552057 64004986.7 51982733.4 37963041.3 51910066.8 61162869.1 88924990.4 58382850.1 64613861.1 41132013.3 45825023.1 90978098.3 16972072.7 45886931.4 71965888.7 98344827.7 79164515.9 48239813.2 87029613.3 84320595.7 51604269.1 52404436.8 68632184.3 68218685.4 79062259 65621931.6 42678596.8 58060942.9 71389837.7 45616776.3 48892670.8 36166150.1 29337124 39539703.1 94755336.7 38441356.3 54385859.8 38747797.9 149043559.6 44991522 62729283.8 55772989 92657470.9 64708705.6 65956668.1 65221642.1 64617112 95831308.5 58860046.1 37209755.1 69950150.5 42721127.5 60608670.7 61302301.1 75962709.5 75040707 38620138.8 53200033.1 23213929.5 94614953.4 50261827.3 73040448.8 20611684.9 77030878.3 44000461.9 63670808.4 64360102.7 55324268.2 36361583.2 330.252_241.9 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 330.252 241.9 2;2;2;2;2;2 330.2622_259.1 15361579.6 1781049.9 198296.4 170079.2 683968.6 0 0 0 19482949.8 4205076 1436609.6 33054897.3 645623.8 0 34969568.9 479691.3 333261.9 1994768.9 24515192.2 2060397.2 4924531.5 32955796.8 0 41843327.7 1246217.9 0 27617093.4 21350679.7 23027225.2 1795237.6 30272444 0 31453768.9 22520099.5 0 961241.5 1566434.3 908204.6 0 2101480.8 0 1176748.6 4864184.4 36634880.1 2520557 686284.4 1215869.2 15551120.8 24100307.4 45447623.4 21357388.8 0 52343067.8 16738463.6 0 14210914.9 1458787 1322275 0 13034733.3 33192294.3 0 9061273.1 37386795.1 31736612.4 379040.3 6859416.5 11224629.9 15694235.7 1000556.5 12321052.6 498723.1 0 0 20197106 18639757.5 0 0 18980709.9 268159.3 10115723.7 0 0 464804.2 0 10854219.6 0 29772191.7 0 0 0 0 0 0 21139888.2 51897146.6 0 17381707 35010474.7 0 20309026 18411431.3 1459248.5 0 4426954.9 2652864.5 0 20710586.1 29616561.3 3187110.7 1148084.5 14476663.9 47553369.8 10509110.6 3781121.3 1032831.7 0 28086117.4 0 2845442.3 0 2169974.3 28166031.6 1689006.8 2759568.5 3188758.5 29970494.9 1486540.5 16014308.8 1878307.5 0 0 0 1962116 15604633.3 20648886.1 0 0 0 4003155.8 1038114.9 1895640.7 0 0 65786735.9 0 2220507.4 1825772 2037550.2 5190052.1 6855322.2 6071840.7 33861179.1 4808541 9073922 0 9793838.5 6821331.5 0 8743635.2 5804129.6 5079293.9 6698944.8 0 7304522.4 0 0 0 6065966.5 5536372.3 6629824.4 0 5442624.5 7054229.7 6210130.9 0 68257943.1 0 0 0 6957097.7 0 0 8913809.2 7741996.7 5971351.6 0 6134970.5 5574586.6 0 0 0 7554688 0 0 0 7667755.1 7358743.9 32914492.4 33036379.3 6209990.5 6428583.7 8926943 0 0 0 7260073 0 4915164.2 6621525 5908304.6 7141122.4 7521643.2 0 6868958.1 6988703.8 0 8126931.9 0 0 0 7080143.1 6143767 5623266.6 58964708 0 5694172 5716027.8 12159873.6 6192432 10783552.1 7886064.8 5735489.4 49576112.6 0 7287209.1 0 0 8324351.6 0 0 7653951.8 6895065.1 6194542.4 5838860.4 4935522.8 5525716.3 330.2622_259.1 - - - - - 330.2622 259.1 4 330.2731_289.3 95908667.5 66155087.9 86468790.4 82711748.5 73579531.1 68902047.7 42842529.6 83110730 89794330.1 172521030.5 155894591.1 82082357.8 85121759.1 50726684 82488372 82235873 80980658.8 85680062.4 127425032.3 113050109.9 141431012.9 84029272.4 41751989.5 89770053 117869000 91527850.2 87541537.1 119033354.5 93349240.3 110808115.5 100740334.7 100603957.5 116616149.4 111189842.5 50637293 96089919.2 114135017.3 110468235.4 62137780.7 134403348.2 19076526.4 101018877 137965103.8 92225861.9 145474455.5 59748340 82537032.2 77126186.7 87821238.1 89574859.9 67878355.1 71543828.1 116145535.1 115995614.5 123214657.9 73712712 157752344.7 120868259.6 81836539.8 103159555.4 110123524.8 137270376.1 72315694.2 122566906.3 115782740 126953496.1 38968550 75608519.4 107429393.7 112652623 136998928.8 122292325.1 56933565.6 68907825.3 103337112.7 91776741 47086943.1 62522868.7 132998257.1 133442722.6 67499686.4 107050383.8 114078139.8 88685157.7 59233564.3 30043722 77785856.6 74523097.2 85896411.2 86672615.6 57729233.3 63303394.5 62348019.3 57472007.2 106383547.6 119372540.3 126147322.5 87401294.7 88574447.6 60393759.5 67606532 91966653.7 88128265.9 64380986.2 112615085.5 84862194.1 129361062.2 101841434.9 116759043 114269729.5 97552981.2 144486498.6 119883153 78013410.6 148967686.5 60009872 103899069.9 107716983.1 122741224 112016879.2 35580080.9 111935658.1 97532509.7 87413714.3 92303692.4 134797528.5 62452822.2 79566880.5 104196367.6 77275165.9 63524684.2 119507012 98979233.4 144302686.9 83076283.4 83377073.9 94610871.1 31124471.6 105605594.7 111732224 65301406.5 91704085.7 39850387.2 37034583.7 88621274.3 119293689 111997094.6 109764051.5 70898579.7 61767405.8 112376871.7 104427026.6 65643136.2 62529930.2 76170835.9 66298082.7 84205407.9 75233637.8 65827126.5 89633344.4 69501919.5 61926358.5 88018923.2 119525103.6 100543978.1 74546409.1 82888011.9 82816649.9 98757718.2 83678179.3 104557862.9 58074471.7 70191289.1 106951500.5 95203503.1 83492142.9 137326772.5 55612004.1 139582381.9 91812199.6 96605797.8 62684918.1 68933411.3 144027644.3 142989234.8 95969333.7 113052340.1 74426824.2 84932259.2 137122762 23590208.3 90461483.9 119787228.9 139822811.2 146510052 81670211.2 141771950.5 93848349.6 64935996.2 62140650.8 89475112.2 93063251.2 124111469 104749637.1 76814818.3 104153121.8 89183207.3 85542711.2 70530862.7 61903160.8 84422968.5 124736096.9 97057353.6 71447901.9 99485179.3 71424555.8 161862675.5 100035892.3 79566035.7 86666795.2 145924489.3 82143602 91509759.3 92265408.2 112068525.7 138660425.2 88421482 79465515.2 101552199 95493114 130577402.9 114863153.5 85021302.8 101835962.3 19114549.5 88274571.6 22588944.3 160018940.5 79361695.9 101516799.2 29901344.4 104645904.4 80159525.4 95522107.5 91582698 62954043.7 78788342.8 330.2731_289.3 - - - - - 330.2731 289.3 4 330.3823_289.9 733134.9 236474.5 440648.9 564506.4 358013.7 292947.8 0 452154.4 610143.3 1794829 1487767.9 503098 626110.1 0 554996.1 545803.9 461407.3 468793.6 1001730.7 825434.6 1335048 572138 0 668374.8 865424.4 595813.4 489812 869534.6 498321.1 807493.1 770858.1 664079.3 849284.6 692583.3 412853 515081.7 898918.5 768812 125307.5 1182692.2 0 710465.7 1216051.8 547380.1 1325131.7 65094.7 438159.9 341337.6 608813.2 585007.4 273713 373126.2 931007.2 1048236.8 950104.3 381751.4 1318455.8 968112.9 474530.2 681388.4 811244.8 1257918.9 305784.9 997868.9 1090204.8 1068693.8 0 233916.1 817268.2 976969.8 1183651.9 947817.9 88515.9 343026 876707.4 617214.5 0 260715.9 1044094.4 1211712.2 204568.6 850774.6 840640.8 496909 165973.9 0 294019.6 340830.3 563803.6 433915.9 5780.2 123334.5 253503.8 0 854205.7 1022814.2 872861.5 705524.6 680401.7 249906 296722.9 633012.5 551769.3 247062.1 712783.3 419115.1 960463.2 516253.6 766387.6 727507.8 599018.5 919352.6 781356.6 403577.4 985588 174130.2 498114.6 575793.4 783004.1 720515.8 56804.9 642962 515230.6 459163 418672.4 724832.8 3619497.7 179661.8 565056.5 776203.6 0 568479.1 445300.8 919108.9 384865.3 199564.1 579729.2 0 365403.8 562193.7 0 410190.5 0 0 544151.1 659262.5 619952 569453.9 128059.6 0 0 0 0 0 467468.9 0 0 0 0 0 0 0 0 323736.6 1358636.5 0 0 0 428074.7 0 2387278.4 0 0 347933 0 0 0 0 1406485 612769.7 266578.1 0 0 307930 0 0 733644.5 0 0 356325.9 0 0 0 0 362404.8 0 347009.4 0 0 0 370582.3 370682.4 429645.7 0 208546.5 345345.2 373953.4 215458.6 1423009 0 0 401523 0 0 293800.3 1005254.9 656529.2 335518.5 233497.8 249300.2 523083.9 488561.3 434131.3 360071.5 2371845 494288 309707.8 1287751.9 510783.3 604028.1 536602.5 351092.2 1970423.2 610424.2 0 332994.5 0 579842.4 254646.9 592358.7 0 358070.2 274947.2 1951701.9 299967.5 1948200.1 305084.3 330.3823_289.9 - - - - - 330.3823 289.9 4 330.4725_41.9 0 0 0 0 577247.5 291149 401653.6 0 829719.5 321200.5 1391631.9 786621.4 536034.1 723996 1019709.4 505796.9 586812 1014522.6 508783.4 1061384.6 672970.8 869606.6 344983.7 884305.4 0 0 0 383694.5 1236249.8 1487561.5 844547.5 328549.2 412337.7 331023.8 513613.2 579495.2 638973.6 0 711404.4 599076.3 551888.5 931140.1 788641.3 542452.3 663490.8 751676.9 790372.2 783980.6 0 0 0 0 0 0 756791.1 0 855789.7 910087.6 632708.2 725895.2 880847.9 1102927.8 0 940833.4 1145730.8 870150.9 1004706.4 560172.3 787387.2 0 785179.1 676629.2 986098.8 0 0 0 356451.5 1037350.2 528414.3 320648.9 1062124.1 238147.9 393452.4 128057.6 233273.4 883397 430791.9 359535.8 803431.6 0 1062072.7 1000724.1 541336 0 348990.8 625575.4 0 0 0 0 0 0 0 878102.4 1030716.9 906511.6 616111.6 396767.4 485721.8 1161184.3 206551.3 1363730 724507.7 733767.5 1288332.7 444450.2 744528.1 761984.5 385213 296873.8 329153.3 897601.8 702815.8 0 340658.3 203077.4 0 669854.9 819899.1 1014291.7 728640.2 644704.9 944874.4 1059189.2 725703.7 810794.3 455988.5 0 0 522742.9 922238 461930.4 319753.7 881167.2 989838.7 565304.2 0 0 0 0 0 0 0 233419.5 921095.2 692565.6 0 609173.4 0 263038.3 631551.7 631950.1 0 503810.1 806357.1 881612.2 188085.4 891876.9 577243 260274 183478.4 476906.7 866068.6 0 0 888008.7 0 619667.7 515428.4 1182758.3 646700.7 760534.6 837862.1 714040.4 1286280.4 710929.4 901945.2 717930.3 552024.8 836917.9 573302.6 1181487.5 0 915719.8 600945 1178172.6 0 0 0 0 0 0 0 1179523.5 662365.2 0 597007.9 639725.6 517377.2 0 751897.2 686318.9 624395.6 895533.5 0 719527.1 729227.1 860968 295862 770225.5 1437648.4 727304.1 0 0 1100596.5 1120732.2 1069616.2 0 307271.3 736313 587789.3 661755.8 285073.9 226171.1 0 593942.4 345436.3 1302350.7 0 495629.1 510784.8 838734.7 634768 0 0 0 0 330.4725_41.9 - - - - - 330.4725 41.9 4 330.4811_19.2 1517574.6 1293817.4 953924.6 1027795.2 1135374 1539921.3 1137478.9 1262347.8 1222803.7 997303 1288426.7 1342174.8 1301804.6 1711947.8 3179302.9 1128587 1445731.3 1260203.1 1177280.6 1103098.7 1536266.4 1054065.2 1021895.2 1458740 1298012.3 980092.6 1017864.7 1062354.4 1263244.8 1204294.9 1258265.8 1135881.9 1411371.4 1030758.7 1605923.7 1681817.6 1085894.1 1252594 1202879.6 1287238.7 1256923.2 1073828.9 1241243.8 1112179.1 968098.8 1284158.5 1279034 1082415.8 1227658 1146127.8 844143.2 0 0 0 1138533.7 2197881.6 1466885.8 1400553.3 1299361.1 1210065 1711398.5 1159364 1265284.7 1189600 1444447.3 1319096.3 1268221.7 1433116.6 1780259.6 1440184.8 1107487.6 1177466 1071766.6 1203907 0 0 1405712.4 1784951.6 1509857.1 1132841.6 1371832.2 1497149.1 1237067.6 1472055.1 1205919.7 1080049.3 1435058.1 1057125.6 1131437.6 1009805.9 1190157.5 1074239.5 1109114 1130978.5 1252034 992678.3 1091268.6 456996 310328.3 0 107790.9 651862.8 626946.5 1181638.7 1385505.1 1854907.3 1465106.7 1327160.9 1547766.2 1242955.5 1366875.4 1179009.5 1274908.6 1189911.3 1330550.4 1327522.4 1719543 1325054.5 1339884.2 1235189.4 1120501.2 1683576.2 1252542.3 801864.1 1426898.6 1309637 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7684370.4 330.8877_23.5 - - - - - 330.8877 23.5 4 330.9165_136.5 392567.2 228482.4 167807.9 246671 468996.5 352781 214283 386868.1 339348.2 680732.3 404627.6 228509.4 465397.2 239277.2 287798.4 469938.1 551647.5 406595.5 528018.9 520637.5 267623.4 411374.4 294918.3 458753.7 459429.4 267342.1 0 166404.4 477508.1 453993.3 644413.2 388452.4 301421.5 546389 261491.2 209013.5 337802.2 510973.9 543856.9 400037.8 669797.6 609929.4 399288.7 380738.1 345645.1 223666.7 488964 265712.2 227453.6 287034.2 287733.4 0 356895.5 197234.1 392996.6 526440.5 389886 535184.7 356669.9 173375.1 417797.5 244317.6 366254.2 405344.6 636762.6 267240.7 242858.7 361304.5 448017.5 298889.5 585809.2 433186.1 113390.8 642821.8 162239.7 301944.1 279563.6 312041.8 533740.7 328444.1 243499.8 338374.5 333578.6 343240.6 649535.5 608244.7 485424.9 379407.1 455155.2 508522.7 482876.3 381836.5 268154 518167.8 499161 345818.1 413364.9 257471.7 243489.4 178634.3 251737.4 127218.9 262647.1 326013.5 356114 362378.5 404094.4 252425.2 465561.9 177513 185086.5 385055.8 488006.2 480184.3 553688.9 467552.5 243633.6 211315.8 453282.8 582105.4 414097.9 336474.9 508227.9 241280.1 430730 336843 398227.4 460706.7 537475.4 595052.8 537641.4 491208.4 511773.6 525622.9 396058 520513.8 464767.2 236955.8 415963.3 287185 465571.2 420173.2 345130.5 623436 354721.7 455859.7 97568.5 401175.9 299347.6 307799.7 306535.9 401646 288889.5 370639.7 496023.2 697483.4 478770.5 490785.2 304326.5 465780.6 421163 431308 156240.9 397511.8 711333.9 511419.7 289191.4 204664.5 444576.5 289195.9 409571.5 469326.6 396631.2 231728.5 298197.1 556626.5 399448.8 494087.5 379986.8 446324.7 436701.9 500545.8 486726.1 455858.9 46821.3 192571.1 420488.4 378968.9 204424.9 259070.2 316262.1 270088 378618.4 166158.1 390548.1 482030 371861.9 312378.9 422324.5 290321.1 378674.7 359623.8 538961.6 549990.9 411531.1 374129 359917.6 528020.5 272427.1 329977.5 560494.2 277702.7 460950.9 118421 417305.3 235798.3 455806.5 465838.9 110931.7 218010.8 296620.3 111845.5 257489.3 285759.2 282971 535961.7 336631.9 417910 629003.6 496039.1 468372.1 482746.2 256309.8 675945.9 255046.8 268145.9 514122.5 358863.7 420853.3 375208.9 529536.5 352185.1 389897.2 360387.3 286183.4 433510.9 426306.4 330.9165_136.5 - - - - - 330.9165 136.5 4 330.9497_25.4 2515196.7 1360092.6 5052360.5 5072207.3 10872389.1 5929338.3 6163719.2 5430954.4 5429549 3804060.9 12683181.4 5937511 5778242.5 5908184.4 12145618 5847279 8179352.3 6031334.3 4998944.7 4952609.4 4615638.4 8686517.3 8348537.2 6255113.2 5137607.4 4655425.4 4203266.6 6485981.5 5411916 6385914.6 5746832.2 6120902.9 4104648.7 8808155.8 6294377.2 10053453.1 4404068.5 5418382.6 11386408.9 5033609.9 2992087.3 4428301.8 4070286 5681281.7 6704369.4 11309993.9 6591597.7 6445436.8 5209658.6 6230988.1 1395416.4 2114102.9 3983179.6 2800991.6 5375377.6 7689825.1 6295446.8 5387465.4 6181591.8 9773439 4555087.2 7662445.1 6642882.8 7947339 7422049.5 7789673.1 5374647.2 15589149 6328945.2 6317880.1 5848459.4 6162500.5 4786565.8 5348608.1 3644540.9 3833558.4 8696605 9266562.9 4814399 5399982.3 5789489.9 10896341.5 4791552.6 8151389.7 8983427 5124478.5 3973343.8 7270643.7 6426415.8 6443061 5530110.7 5214306.7 3709169.8 7254158 6739637.3 9112737.2 3193689.2 2564291.9 4077838.1 2162840.4 4081324.3 3281780.7 3494875.7 10767166 3544304.8 11436179.6 4711650.5 4014516.5 6141467.4 5357658.2 4277225.8 8313373 7011582.8 3938861.4 3986665.3 4924268.4 8428455.7 10857973.8 7492285.7 6211750 7354031.8 6544571.8 2674798.3 4784349.9 4607247.9 7300146.3 5086889.4 8968709.8 4130776.7 11449318.2 8232341.2 4823504.8 3505895.9 5275011.3 5415992.8 7501123.3 5219268.8 3721889.5 5514850.6 10982077 6127519.7 1403079.9 7655696.8 6686919.8 4998019.8 8612208.5 5856596.4 8460758.4 3272230 1229716.1 1162067.8 5172316.6 5997641.5 4918267 8576538.1 6696294.1 4510170.8 7007217.8 2881202.4 5425192.5 4632638.7 4061396.4 7467290 5010753.9 4337908.9 5973503.2 5519422 6477089.5 7560465.9 11502416.1 13313807.4 5551473.6 5272792.6 5506369.8 5919993.8 6111980.2 4486982.5 7495668 4588251 4721025.1 5174254.5 7736972.3 6822387.5 4540398.1 9831002.4 5486703.1 7347441 6479033.7 12922943.4 5322545 6227754.3 8104994.6 5579617.9 5265664.9 5513183.8 10383318.7 6750673.6 6175873.9 1580333.7 2298382.5 2594430.7 3565916.2 5478401 6180578.9 8161201.5 10872896.8 8597245.3 5722066.9 11198097.3 6230677.9 5333748.8 8649603.3 4806059.8 9828218.8 6732728.3 9924067.4 6716130.1 6961760.2 5719756.6 5290584.7 4520298.5 8483862.5 3195699.7 2226479.7 4926454.6 7502967.2 9401453 6253750.6 10805298.2 6548208 6606139.8 3542725.4 5332451.2 6465643.9 0 3910575.9 4051214.2 7316564.5 5529425.4 3884177.1 10952820.1 5530869.4 6301989.3 5047306.6 4298743.3 1224033.2 4523996.6 330.9497_25.4 - - - - - 330.9497 25.4 4 330.9634_26.2 11883562.7 3928997.4 2384149 2591834.3 8487009.8 9688118.9 9512243 8470595 8000673.6 7346531.2 11139496.2 10116802.4 10623355.5 5574752.4 10331497.5 9169780.8 9051187.7 9559905.5 7522444.3 7941627.1 8276585.7 8663434.5 9991829.8 13707332.1 10521486 3685007.7 2269500 8406169.4 10164148.6 7672302.2 8325485.2 7751339.9 6616229.3 9368503.5 8037867.4 7154451.7 10367312.8 11855275.3 6010555.1 5382781.6 7139725.7 5468680.1 15838133.3 7973670.1 13974519.9 7566768.3 8193653.2 6815575.9 4557084.7 4247241.1 3878090.2 2868943 3599068 3146526.1 8376903.9 12515872.2 8360916.1 6209014.1 8003891.4 10517137 9360781 13475657.4 12962598 9743606.1 12084019.2 8409215.3 10804857.7 10460349.1 6574885.1 12189290.3 6802005.8 7419265.3 11820102.1 14298010.6 3867818.3 4673809.9 7595194.7 6810631.2 7622297.6 5777325.4 7830614.5 12664732 9158066.9 6063535.7 11606392.7 6295260.2 6462411.4 10584485.9 8060084 6479191.6 8544730.3 6708312.9 5307202 6537776.2 6729959.8 9335693.2 11903773.4 4474877.7 5365235.1 3084844.9 2364381.3 4344240.2 4243659.7 7429776.4 11515725.5 9781692.2 6620692.3 8456513.2 7986285.2 9356793.1 9320104.3 8002634.6 11358995.2 8793630.8 11433871.4 10390276.6 8140779.6 10001223.4 9870805.2 8426558.1 8965260.6 7427021.9 5875631 4098731.5 9573166 9660884.7 6297541 12230028.4 9150010.1 9839054.9 8557981.7 9364404.9 9775203.8 9170116.8 9843924.1 9100022.5 11103984.8 1700960.1 6385895.8 10305028.2 10052320.7 9725908.4 10173013 7968657.7 10327078.9 13410292.7 2298693.3 3880085.7 1912610.1 1898337.9 2871540.9 6059924.9 9354155.6 11297207.1 9626556.7 10829855.6 12893745.3 10866420.9 9427093.7 9017370.8 8807789.1 10123279 7612453.7 7885233.7 7647773.2 6937155.1 8831125.2 8637066.4 10164414.1 11135361 9519927.4 5003198.1 11156207.2 2930398.2 4143834.9 9559247.1 7663069.9 5716878.9 11861878.6 10116934.2 9961691.3 9394749.3 7421198.7 9614160 8278565.6 8978230.6 6922214.5 9909665.7 9991888.2 8966019.3 8077678.3 8795007.7 7764755.2 10061337.2 8652821.9 9171733 2238496.1 520556.4 1818080.7 1712140.8 3099883.2 3464908.7 9919987.8 12752970.3 12713230.6 12189194.4 6430438 5870726.3 6697008.7 6068820.6 6212730.2 9963387 9231683.2 13184813.9 8561514.7 11405569.3 9572454.8 5642899.3 7452274.1 6808269.7 11239670.8 12102980 3472870.1 2993788.4 11275577.6 10620935.6 8269356.3 9640727.8 10045264.4 6835001.6 7866386 7667232.8 8409370.2 10230672.3 2288965 10123334.8 10281495.1 8087400 7504114.1 9895369.2 8141464.7 10275887.3 8349422.4 4905230.1 4949048.1 5661878.7 10238167 330.9634_26.2 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 330.9634 26.2 4;4;4 330.9636_183.3 588413.5 444156.3 516717.7 403720.9 570733.1 632076.4 612705.1 501839.2 510884.2 406148.5 503616.9 567193 601418.7 579710.2 539885.3 540584.8 555952.7 500095.4 562148.9 596622.9 514133.3 590727.2 610468.4 597241.6 480519.2 492091.6 566337.3 422478.7 498119.1 494472.4 475575.6 461544.6 439117.7 537097.3 479818.3 625898.5 386531.4 457292.4 697904.8 716170.5 795894.3 700600.7 694075.6 754512.2 704123.2 761016.2 701709.3 662507.2 412330.2 286263.9 276744.3 327772.1 485715.5 344625.6 652726.8 506431 579479 704852.3 687624.9 670947.8 567763.2 602742.4 412231.6 639717.1 623825.2 519006.7 427315 569885.8 609490.6 544671.9 385972.5 520888.9 523801.8 729034 422711.5 454564.3 771880.9 719144.4 698448.7 665576.9 585343.8 714669.8 677190.5 667033.4 520629.7 528807.3 557574.8 640068.6 595153.7 593672.1 535823.9 489787.5 471452.8 580635.4 629251.1 513226.3 700497.1 405800.2 471342 296940.1 484527.4 225192.4 380884.2 602954.9 743837.3 720753.1 792250.9 629768.1 628241.1 652412.1 622924.2 673930.6 614284.5 638165.1 631863.2 499987.1 481649.2 552443.8 664408.1 568322.6 572926.1 662843.2 509553 516630.5 432334.4 488518.9 356241.7 548536.8 680690.8 566411 381278.2 402716.6 543219.5 400754.5 608722.6 629637.7 490714.2 439770 631695.7 606128.5 599052.6 532767.6 557495.8 572281.2 535268.9 667639.3 620777.8 524983.4 433646.9 654434.2 548524.3 443436.6 629281.9 631453.5 619560.1 499900.4 562241 710442.5 608273.4 545535.9 359566.3 604197 556958.2 504926.5 610936.9 579124.4 493322.7 497536.7 756977.7 652831.4 556335.3 521352.5 384110.9 577847.9 447331.1 638971.7 537461.8 612166.6 331715.3 440311.6 393337.7 482641.1 387917.8 673702.8 672001 459707.2 598054.3 443025.4 721892.7 738896.6 514773.9 568906.6 575393.1 360137.9 600289.6 379449.6 756221 589394.9 622626.4 496945.4 464665.4 685487.2 239699.5 540842.2 458980.2 325255.2 453229.4 690804.4 659370 728999.8 649823.4 628389.7 612790.1 673480.5 640582.2 642930.1 565497.1 645895.6 628534.4 657355.3 628776.8 716534.5 454670.9 498382.4 571949.9 537631.7 711554.4 513845 593877 570560.5 572581.2 574270.7 539533.5 583471 315236.7 541328.4 350322 547210.7 578763.7 652440.4 529768 611796.2 438786.7 509847.6 610900.5 292262.4 589513.8 330.9636_183.3 - - - - - 330.9636 183.3 4 331.0262_22.2 0 0 0 0 10351406.6 0 28957380.4 8810944.1 0 0 17877987.5 0 11444103.9 0 19309017.2 0 7454202.7 3456756.6 6024935.8 0 0 0 5748466.6 0 6067548.4 0 6549285.4 0 14967215.3 1031801.1 15331467.1 9695698.7 13456048.7 7494506.3 5667258.7 0 0 0 11409714.6 6434260.9 0 14228681.8 9546635.2 0 0 8702893.1 5014128.6 6653630.9 12730506.2 0 0 11117517.4 14545783.7 12923571.6 7467895.1 0 0 7045716.9 0 0 4308799.5 9062092.1 0 0 10899765.4 8461004 5539921.2 0 0 4944985.9 6266942.2 6607236.2 0 12101435.2 9083696.2 15400739.1 0 34922594.4 0 6695964.4 0 0 0 0 0 5320811.7 12451694.8 0 22845058.7 11834525 0 0 5513855.1 5681492.1 0 11653053.6 0 3312073.3 4163891.8 8472201.8 9345441.2 4495145.2 3974656 0 0 0 5627166.4 5985679.8 0 5305290.3 5750226.1 0 11188477.4 4785210.5 22242592.9 8556781.7 10627781.1 20727308.6 7351814.4 0 10187285.8 0 6149280.8 3595574 7781682.1 17701072.9 4083922 25716085.3 0 15932707.9 10781596.3 4502292.7 5988035.5 5161110.7 19499053.6 0 7943471.2 3501592.9 6984817.4 8384953.3 10615310 8986962.2 8569453.3 12861310.4 13995625.2 6956039 9832883.3 12169663 21160256.5 4701934.9 0 0 0 0 7947939.3 13640142.8 9475113 11071255.7 0 8258124.6 13136298.4 11297471.1 6260963.6 0 10520112.1 4506477.2 0 0 0 9762643.9 10108521.7 8523002.6 0 0 0 9783230.5 21959959 12272762.5 0 13953801.1 0 14419202.4 0 14083833 8858279.1 7489834.4 0 12448920.7 9673824.1 9136235.2 13961644.4 14698006.4 9984006.8 10910070.1 9205996.4 0 4868888.4 3697635.9 5692141.9 0 0 0 243976032 0 0 242804561.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0262_22.2 - - - - - 331.0262 22.2 4 331.044_42.5 0 3490178.2 2472167.4 2317869.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798730.3 1808587.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455726.2 2460348.9 3253933.8 3318028.9 1435820.9 1121812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1884648.7 1710393.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1953243.5 2763947.5 3667906.6 3278190.4 2300000.7 1851327.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2435092.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363094.9 1933616.7 3793898.7 3289260.7 1670246.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2240456.5 1497158.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833655.6 1599611.3 4256182 4355053.6 1807042.6 2116126.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1810014 1626661.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986265.3 2010876.2 3439082.7 0 331.044_42.5 C04527;C05325;C06196;C10118;C12633;C17117;C17118;C17184 Corniculatusin;33457-Pentahydroxy-8-methoxyflavone;Purine mononucleotide;2-Deoxyinosine 5-phosphate;dIMP;Patuletin;Quercetagetin 6-methyl ether;Laricitrin;3-O-Methylmyricetin;Nidifidienol;Elatol;()-Elatol;Rhodolaureol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N;InChIKey=JMIFIYIEXODVTO-UHFFFAOYSA-N;NA;NA;NA;NA 331.044 42.5 3;3;3;3;3;3;3;3 331.116_54.6 670217.2 814135.7 1878215 2683948.2 270092.4 1379744.9 657591 678445.3 2909387.5 765204.3 674462.9 1255094.8 1001575.8 898301 0 0 1023908.8 0 0 996220.5 1404797.5 1457934 753527.4 1486134.8 440618 2477701.8 1957408.4 237178.7 2144360.3 615280.8 1592586.1 779144.6 1893756 814147.4 1021462.8 2219575.8 1698846.5 541999.3 1540592.4 0 1414549.5 898201.9 814719.9 873253.6 1586542.4 1824942.6 1958742 1133141.2 2520704.6 2048530.9 1423855.9 1295244.8 1268696.7 1634781.4 1134298.7 0 0 677508 693280.1 1456568.9 825962.6 1148851.9 0 0 886457.9 2400313.5 1919204.3 1316651 0 894024.6 541894.8 899027.4 871840.4 232049.5 1445368.1 1776442 1123848.7 974778.9 0 0 3452449.3 1309089.8 1598760 918513.4 680648.8 1659331.5 930640.1 1147341.5 2061730.1 790279.1 1951946.3 3299355.3 1436753.9 227013.9 578952.7 1542109.2 1132375.9 1026473.5 1812725.5 1720714 1161558.9 1759621.9 2023086.9 685182.3 1038483.8 1064666.5 2929360.4 783808.5 1411485.1 1041083.9 846989.7 0 956072.9 0 2172146.6 0 1654071.7 822154.8 835686.6 1468268.8 516415.9 896779 1348642.5 1519299.8 0 0 690010.3 1026860.6 2928432 1337397.1 632511.2 320642.6 1837170.4 0 505701.7 760610.4 2197416.5 0 0 1247504.8 2344294.5 0 269405.1 1146623.2 2047461.5 0 1968793.8 2042644.9 893743.2 0 1815973.6 1764459.5 779722.5 760885 2324727.8 0 885189.4 630915 0 749091 0 1270684.4 0 1566431.7 1764498.5 698191.9 1473835.8 1564493.7 835158.5 932715 1328474.8 991791 0 1517029.6 1721298.8 238703.5 903037.2 0 1249033 941948.1 921925.5 1206075.4 2850298.5 0 1058897.4 0 0 1008626.6 851213.6 327725 1272413.3 0 3641374 1300763.8 1561437.2 925151.2 2381911 1568167.6 1066312.1 544297.2 1464598.5 1730134.5 695940.7 1120699.3 0 554584.4 1906702.4 1187444.2 469190.2 1815662.1 2905910.5 3088210.1 2530210.7 720023.1 1855415 820628.8 1022095.6 1418702.2 629494.7 597070.9 0 1810871 1536392.5 833025.2 1360710.2 0 882181.7 1960526.3 0 0 502104.5 366984.4 997100.1 0 0 636430.7 2116127.1 0 2033423.6 1127910.6 1711965.3 899014.6 1920720.6 1243045.3 1185268.7 644970.1 1189511.3 331.116_54.6 - - - - - 331.116 54.6 4 331.13_40.3 0 0 0 5307561.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3655700.2 5094589.7 3987925 0 678077.1 0 0 126341.8 0 4074092.1 0 0 0 0 0 35914.8 0 2498735.7 0 0 0 0 0 3319893.3 1725423.1 0 0 0 5952249.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3068588.6 0 0 0 4967715.6 1468513.2 0 0 0 815597.6 0 745174.2 0 490914.2 0 0 0 0 1127846.8 1258445.3 2753598.4 4335993.5 0 0 0 755816.7 0 6961505.8 0 4594255.1 1888526.5 3105781 0 0 0 3035983.8 0 0 0 2768739.2 0 1417263.7 0 0 0 1634367.6 3513957.3 0 0 3567832.2 5581230.3 0 2550625.5 0 0 3977440 0 0 0 0 2575987.1 333882.6 0 0 5083468.9 2636879.7 0 0 0 1059569.1 0 8305534 656500.9 526442.1 0 4377073.1 3392652.2 1564669.1 0 1993641.4 1664514.5 6187973.5 1713693.2 2316627.3 0 0 1465017 10783582.4 0 0 0 0 0 3148699.6 3360411.7 0 0 2264577.4 0 0 0 1119655.2 1407423 1348337.5 5238076.1 0 0 0 0 996350.4 1345316.5 0 3031265.9 1175526.1 0 0 0 0 0 0 0 0 0 0 1407335.8 4334492.9 4668866.3 1302168.6 0 5496007.8 4061735.6 0 0 0 1031373.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4094934.1 0 0 0 1374340.2 0 0 0 0 7058953 0 0 0 0 1349403.9 0 0 1339515.5 668019.3 1222929.3 0 0 1679496.1 0 0 331.13_40.3 C11371;C15054;C15060 Nafenopin;22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol;7-Methoxy-224-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 331.13 40.3 4;4;4 331.154_258.7 0 0 750450.1 728042.2 829340.7 578808.4 154587.2 519931.3 579749.1 3409859.3 925698.2 470537.8 0 274752.7 0 0 0 1807006.3 1477654.4 1416847.1 0 174639.8 103076 648474.6 2194811.4 567843.1 415645.8 107634.4 0 358728.9 0 513244.8 357552.2 0 2502694.9 0 2248233 0 170063.4 752691.3 0 0 793329.6 1876472.9 492704 749416 2661683 0 395220.3 263244.3 435905.1 665583.9 1041038 1878888.6 1534554.5 0 0 1358257.1 494838.8 460548.1 1588611.3 0 0 0 519565.2 0 362022.8 0 0 646838.8 0 483743.1 0 611364.5 636707.9 797493 289810.5 378423.6 962409.3 0 410114 0 832728.2 0 736826.6 0 287589.7 0 552337.2 425350.9 449708.5 0 504826.2 525504.3 0 0 4716607.6 641457.3 677377.7 678135.7 409821.8 511031.3 529963.4 266226.2 4480128.8 2283409.3 0 0 857665 927016.3 404046.8 0 636058.8 0 0 0 1048843.3 746205.3 0 0 0 1050753.6 453177.5 0 685714.9 1072196.7 515101.5 0 714960.5 0 627442.4 593437.6 881349.7 0 261424.3 0 0 0 0 0 838779.1 493808.2 135392 0 2163135.6 619583 670506.5 667585.2 614778.4 555910.4 483882.6 0 0 0 1241404.5 1300684.1 0 686072.1 0 0 0 249233.9 0 879226.4 388038.1 1730973.5 1546450.7 0 3306689.3 0 383303.9 0 0 566362.5 439049 352239.6 868962.3 0 1421745.2 402869.4 0 0 0 0 862394.4 0 0 0 1113822.7 2097804.6 0 0 0 865995.8 0 32795.3 358692.2 0 382150.1 0 556443.6 380253.1 0 0 0 619256 3130341.7 418241.4 0 0 0 0 659511.6 0 0 0 1555146.9 581824.4 0 188129.4 1301237.2 1188742.7 555199 0 1833703.1 737597.2 527120.8 0 0 0 659341.1 351913.5 0 2833838.3 0 320314.4 0 0 0 621094.4 179146.2 676453.1 0 578607.4 538090.3 441343.5 0 331.154_258.7 C02035;C02078;C09742;C11864;C11865 Gibberellin A20;Gibberellin 20;Spectinomycin;Trichothecin;Gibberellin A4;Gibberellin A51 M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=UNFWWIHTNXNPBV-WXKVUWSESA-N;NA;NA;InChIKey=HHDWSDSMWJQURA-UHFFFAOYSA-N 331.154 258.7 3;3;3;3;3 331.1758_39.8 3113095.2 6265074.8 2907760.8 2884996.6 0 1299435.1 10846316.4 0 0 13195043.8 2341303.8 0 0 0 907991.9 0 4345277.3 0 0 2433761.1 8945563 866936.4 11295992.2 359067.5 3267450.8 2533870.9 3211311 1651861.5 4345660.7 1990386.1 2374580.1 0 1188165.9 6037935.9 0 0 75798.8 1265956 0 0 0 588190.7 3529308.6 0 9869316 1551386.7 354808.1 0 3560336.7 2838712.3 1035188.5 1311449.4 3895644 2238293 837514 0 8674013.6 17294691.8 0 1380976.5 0 4872406.2 0 0 1206134.7 9507020.9 0 6487106.6 0 0 2616585.8 0 3317330.8 175522.4 2683788 3527991.6 0 2809633.2 5465069.3 0 0 2665676.1 0 864420.4 0 779134.1 0 0 2004384.3 244765.7 4522824.1 0 9167351.8 0 3373264.7 4625022.9 0 2480739.2 2247278.8 903601.9 1412564.2 1390598.1 1729609.5 717864.3 22538293.9 22093770.6 4479972.7 1020007 1405934.2 1724365.8 1121903.3 1823257.4 1390790.7 0 2262946.1 8683217.2 0 0 1403456.9 2772174.2 644745.6 670908.8 1268045.5 1875802.5 2470210.5 3109224 847226.6 1124623.4 1839805.2 2574726.6 1229368.6 0 1183859.4 2232497.9 1181328.5 0 2763842.4 1303734.3 2170894.9 1401100.6 921356.5 17255498.2 737824.8 1374888.6 877120.7 3177280.9 2876758.8 2350519.5 2573133.7 1943785.9 2887700.1 1643428.8 1774316 1302449.2 1153551.5 0 16237155.5 913655.8 0 678707.1 2769524 773429 1006912.8 1162913 3402925.3 8807700.7 1033277.3 2362111.6 244435.7 27853683.6 617316.8 0 2581028 2305179.4 1640983.1 1483101.3 752145.3 0 1972748.6 493068 750858 5433774.7 1579448.3 3392228.3 1234294.8 0 2202043.5 0 1788096 672734.6 0 0 2604669.1 1444493.4 1435966.9 417534 3036231.9 2344820.6 1501293.5 2671136.1 1531391 1964611 19855999.6 0 0 17571656.2 1136030.7 0 0 5390678.8 1488151.2 1954109.3 7547068 0 3318805.9 10628 0 3246834.8 2058644.1 0 0 2941926.4 936473.2 1043501.8 631717.8 0 1293167 5773249.3 1179476.8 2736155 2828479.9 2533130.5 2692358.7 1498599.9 0 0 3534054.9 0 5646275.3 0 0 0 802089.6 2666211.5 1374738.6 1971595.6 2439597.3 331.1758_39.8 C04655 (2S3S)-2-Hydroxytridecane-123-tricarboxylate M-H Unique NA 331.1758 39.8 3 331.1905_169.5 0 239716.2 202224.9 447545.7 159322.5 528861.8 245685.4 323183.5 0 523653.4 1370446.5 0 0 0 261334.7 0 0 0 800516.8 0 0 162253.1 270877.1 666584.8 0 279914.3 279779.6 826521 545256.5 1162977.7 0 358495.5 393206.5 0 0 1074468.3 192820.5 305634.7 346822 0 314093.8 0 575334.4 0 241268.2 369571.1 0 0 314536.6 233393.9 285526.1 235249.8 364874.3 230417.7 194010.9 0 0 0 302438.1 366733.2 0 0 0 0 309054.4 0 0 1135990.9 0 53267.8 280706.9 0 1125233.3 690784.7 195971.2 286003.3 375810.1 690495.8 0 0 620299.9 0 115342.7 577262.2 456629.4 0 0 457311.5 529605 0 1048422.9 662665.8 0 360998.5 355063.1 0 0 345487.9 199639.8 157564.6 218438.7 242293.1 282093.9 293158.7 85547.4 144438 849395.3 0 0 627682.7 445681.1 0 0 0 378575.9 453658.3 166301.4 988770 161306.9 0 258304.3 0 696201.7 137434.3 708044.7 0 0 0 1085556.4 568062.3 267570.2 0 819654.9 0 0 740917.5 341907.3 0 708858.5 0 191472.2 680512.6 0 481674.8 0 0 140599 170727 216243.6 129305 117704.3 13732.1 0 1239579.7 0 0 0 0 0 474339.7 806605.1 602829.5 959585.2 688668.3 685054.7 0 0 573499.2 619610.4 81049.5 539135.2 0 555903.9 198758.4 174683.4 498692.8 273368.3 0 243349.8 0 0 0 0 0 0 0 0 509554.8 252294.4 0 513151 0 617624.7 0 0 0 282978.4 277317 98702.7 117921.9 204729.2 101155.6 830436.5 0 376739.3 875747.5 0 0 607280.1 0 0 0 639383.8 0 0 416058.8 0 394960.6 547736.2 0 0 443234.2 164056.3 156159.2 0 0 1307947.4 0 555018.1 0 336992.2 0 244527.9 675226.2 0 0 85525.6 0 525998.4 0 664449.2 0 0 303177.3 185034.5 199345.2 442669.5 331.1905_169.5 C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175 Callicarpone;7beta12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin A14 aldehyde;Gibberellin A12;Gibberellin A53 aldehyde;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate;13-Hydroxy-2-(hydroxymethylene)-3-oxo-1317-seco-5alpha-androstan-17-oic acid delta-lactone;56-Epoxy-18R-HEPE;56-Epoxy18R-hydroxy-7E9E11Z14Z16E-eicosapentaenoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=OSYJLXUUZYSFTC-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 331.1905 169.5 3;3;3;3;3;3;3;3;3;3 331.1911_86.5 0 3383089.1 4985235.5 6137154.9 0 956708.5 1040131.3 1018940.3 0 13412594.1 5923955.3 0 0 0 830623.1 1647525 0 0 1997859.4 0 0 1013959.7 2733202.9 354502.8 0 4298191.7 5846933.4 679172.3 1939356.9 6527864.3 0 1049610.3 2992436.6 0 0 3645693.3 0 1038128.2 1614228.5 1702846.7 648117.2 0 3771882.5 0 8917664.1 1430865.8 0 549809.4 6218619.8 3842193.1 5925906.8 7999991.9 5810098.4 6750124.4 3186321.1 0 0 0 0 1795648.8 0 0 2751643.1 4712934.4 0 0 0 0 0 0 3534480.1 0 2568741.3 1068558.3 3709389.6 2814643.2 537018.9 1975848.5 0 0 1454758.2 5053117.8 2979865.6 2440117.9 402092.6 0 0 1522368.6 5465486.5 0 4021678.3 1458799.2 0 2650321.4 4714800 0 0 3480064.3 4858943 4218021 2280748.9 2798265.7 2402894.5 1305644.6 10954641.7 19668894.7 2633440.1 0 1943783.1 1806791 1620823.1 2051634.4 0 0 3127783.1 10945809 1273609.8 2436189.7 3311738.2 0 1014960.2 1017740.1 1933772.5 3211501.2 2527493.9 1194543.5 0 0 1601493.2 0 1955702.9 1424043.1 2533214.3 0 845272.8 1198743.6 1561026.5 1531441.6 2517655.6 0 1211255.4 7830961.6 1389105.7 2128510.3 1710894.5 0 4212740.4 2461019.3 2733052.4 4090714.5 2577598.9 2609711.9 1026425.2 2496332.1 0 0 21718708.5 1054442.8 0 1727008.3 2941182.2 1562214.5 1714871.5 1409240.7 3142819.2 6722864.3 0 3834440.5 3350038.4 1262727.6 1021440.9 1515861.1 1488447.6 3634065.6 3465096.5 1433526.4 1000469.5 0 881055 0 1062857.9 1552441.4 3805570.4 0 0 0 0 1722653.9 0 802942.8 1585489.7 0 2400118.2 0 2903722.4 0 4554755.1 5717008.8 2919995.6 6370135.1 4465184.7 1670386.3 9382772 2574432.6 0 8332788.5 7729510.5 1079948.5 739721.4 0 1391216.8 3671970.4 0 0 0 0 0 1754682.2 523857.2 0 4459600.8 3851575.9 3035140.5 0 928938.6 376742.9 4048239.3 0 6122735.9 0 4405167 0 431457.9 6751949.8 0 0 0 3523501.5 0 0 0 0 0 5874381.7 3209358.5 7331081 2386098.8 331.1911_86.5 C09067;C09081;C09128;C09177;C11853;C11857;C11905;C15068;C15459;C18175 Callicarpone;7beta12alpha-Dihydroxykaurenolide;Marrubiin;Premarrubiin;Gibberellin A14 aldehyde;Gibberellin A12;Gibberellin A53 aldehyde;17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate;13-Hydroxy-2-(hydroxymethylene)-3-oxo-1317-seco-5alpha-androstan-17-oic acid delta-lactone;56-Epoxy-18R-HEPE;56-Epoxy18R-hydroxy-7E9E11Z14Z16E-eicosapentaenoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=OSYJLXUUZYSFTC-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA 331.1911 86.5 3;3;3;3;3;3;3;3;3;3 331.2045_178.7 0 7492812.1 7382907.9 7519692.1 0 0 0 0 0 754413.1 2861023.8 0 0 0 0 0 0 0 1991886.1 0 0 0 0 1419737.5 0 7479849.3 7358039.4 0 0 2401364.1 0 0 1921378.3 0 0 1705754.5 1490312.8 0 0 0 0 0 0 0 742688.1 0 0 0 8642314.9 8494142.1 12436483.3 9409394.8 9252267.1 8919479.2 0 0 0 0 0 0 0 2027527.2 0 0 0 0 0 0 0 0 1700239.2 0 0 0 8371579.6 8683260 0 0 0 0 721481.6 0 353432.2 0 0 0 0 0 0 0 0 914285.6 0 0 0 0 0 6681350.8 6253464.6 8302117.6 7991023.9 7003472.9 6914841.7 0 693493.3 0 0 0 0 0 0 0 0 0 1538010.6 0 0 1512748.6 0 0 0 1269582.2 0 7159701.9 0 0 0 0 803195.4 0 0 0 549127.7 0 0 0 0 0 0 0 0 0 0 0 0 0 9368528.4 10044658.9 9453994.1 7060910.2 6994436.4 5550188.3 0 0 0 0 0 0 0 0 0 0 0 0 759022.2 0 0 0 776356.8 0 0 0 0 6844575.4 5100414.8 770254.7 889518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427969.4 0 10674067.8 10015970.7 8005088.9 7200075 6383561.9 5808515.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7832723.1 7118415.1 0 0 132982.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6334676.9 6189587.2 8860091.2 0 331.2045_178.7 C08318;C08368;C14762;C14767;C14825;C14826;C19617 (9Z12Z)-(8R)-Hydroxyoctadeca-912-dienoic acid;Laetisaric acid;8-Hydroxylinoleic acid;Vernolic acid;(9Z)-(12S13R)-1213-Epoxyoctadecenoic acid;cis-1213-Epoxy-cis-9-octadecenoic acid;13(S)-HODE;(13S)-Hydroxyoctadecadienoic acid;(9Z11E)-(13S)-13-Hydroxyoctadeca-911-dienoic acid;9(S)-HODE;(9S)-Hydroxyoctadecadienoic acid;(10E12Z)-(9S)-9-Hydroxyoctadeca-1012-dienoic acid;9(10)-EpOME;(9R10S)-(12Z)-910-Epoxyoctadecenoic acid;12(13)-EpOME;(12R13S)-(9Z)-1213-Epoxyoctadecenoic acid;18-Oxooleate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 331.2045 178.7 2;2;2;2;2;2;2 331.2489_169.9 0 0 0 177787.4 0 0 0 0 210098.3 0 0 0 0 0 300146.9 0 0 0 0 0 0 0 0 0 0 144523.5 0 0 0 0 0 0 206931.2 0 372749.3 0 0 0 0 0 269317.8 0 0 0 0 0 0 0 251103 257909.7 338165.9 175289.9 298696.6 324014.8 0 791287.4 0 0 0 138534.7 0 0 684578.8 0 0 444841.1 0 105466.1 0 165401.5 0 0 204145.2 0 209931 179986.8 0 0 0 0 0 0 176117.6 397607.3 188008.4 0 0 0 0 0 234807 0 0 0 0 0 0 0 156178.1 144439.3 158115.1 175234.2 157569.4 0 0 0 0 0 0 0 0 495893 0 0 0 311803.2 0 0 0 0 141115.4 0 0 195441.9 0 0 0 0 0 0 0 0 0 829108.5 0 423320.6 0 161606.9 0 286861.9 0 0 149776.2 0 0 0 215797.1 239146.7 131126.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670167.5 0 0 159653.7 0 0 0 0 151482.4 0 0 0 0 0 0 0 0 0 0 0 0 0 347839.9 0 0 0 0 0 0 0 0 0 172470.4 178331.3 0 197128.8 200241.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93372.3 211944.7 0 0 0 0 368615.2 0 0 0 0 0 257995.8 0 0 0 0 0 391894.4 0 0 0 339676.4 0 0 331.2489_169.9 C19621 91018-Trihydroxystearate M-H Unique InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 331.2489 169.9 3 331.255_243.1 10458930.6 4149529.2 5635371 5676095.6 0 5918861.4 3797468.4 4667148.9 5111589 9154529.3 6289283.5 4128171.6 5946067.7 2464457.9 5368071.9 11468328.2 4787787 5496534.6 4747361.5 11438997.7 7699816.9 4216005.7 4215644 5939279.9 8064434.9 7400872.2 6572285.2 7084433.1 4970459.8 6988770.8 9309836.5 6678787.3 6301991.1 4147112.8 8151319.4 4022602.7 11167074.9 6573268.1 2436864.7 7550779.5 0 6222102.6 8344840.1 10500194.2 6426328.7 4773536.4 12564565.9 5753547.3 5240242.7 5286878.5 5163767.3 5224268.5 7067104.1 6678226.2 7222241.8 3916127.2 7619100.4 9576020.1 5540015.2 5143320.4 6523088.8 5784243.6 5111418.1 5980181.6 6256418.1 12583416.2 3459764.9 4631604.6 6422033 7603871.5 4398505.6 7624289.5 3377079.4 7210906.3 8061055.9 7598918.9 3148006.1 3473871.2 6374875.4 13177569.1 4010165.5 5578908.2 7458123.7 4194905.8 3641816.3 0 4516526.3 5343269.8 5648700.7 5464271.2 3432228.6 3513694.2 5372907.7 4319218.8 5025119.8 9255484.6 15536252 7247760.4 7832248.9 6345871.1 5411096 7366358.1 6621932.7 4645737.6 0 4100879.8 8859269.8 7529631.4 7183201.4 7089502.7 4727757 4496335.6 9965116.2 5619492.3 10241263.3 4628868.7 13937468.5 7529457.1 8821988.2 4628824.9 1510726.5 10917190.5 4488638.2 6916807.4 6771961.3 11670385.2 5212706.3 4427927.7 5526113 4798960 2958095.1 6678895.9 11135971.8 8144838.6 5259405.1 3080503.1 6341117.5 0 6273589.8 6277619 5477164.1 5968529.5 1659340 2280455.6 5534274.9 6877576.8 6614418.4 6906671.7 4833471.6 5314309 6000596.2 6443015.2 4757741.8 3031209.9 0 4401337.8 3475234.9 5663344.5 4797600.9 7426694.6 3540593.1 4719305.5 4525459.1 9257769 9753881.7 11331765.7 6505595.8 8816980.2 5446790.5 3405282.7 4753042.5 3095107.2 2650363.4 6916957.7 6997306.7 2543075.3 6498541 5687747.4 11827457.9 7993795.3 6037036.1 3377542.5 6837356.6 8504552.7 9596796.7 6752331 9215535.8 3956756.5 4820081.1 8919123.3 1447659.1 5401397.1 6095409.9 11721541.6 8936792.5 4949694.7 9091784.9 8886439.1 5729723.2 5491835.4 7131007 6767289 6970661.3 9534608.7 4818435.4 7641796.1 7311753.8 3927365.6 5202206.9 2544774.8 4861624.4 4273496.5 9857319 4626931.9 4601875.8 3126573.4 14711057.2 4087856.3 6020560.3 5929325.3 9732900.1 6086391.5 7054724.7 7171313.4 6045769.3 9329037.6 6253534.5 3346765.9 6366691.9 4234580.5 5930307.1 5164965.4 7603830.9 8086428.3 0 5951927.3 2075811.6 11667412.4 5149918.2 9870596.4 1906632.5 8727699.4 4633224 7055482 6482443.6 5488625.5 3349190.2 331.255_243.1 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 331.255 243.1 2;2;2;2;2;2 331.2643_258.5 119427706.5 115063782.6 147094271.5 142379799.9 147748634 120866860.5 57161190.8 135017183.9 107122815.3 285355000.2 187439874.5 106508902.6 103043055.6 82721281.2 93060817.7 173738036.5 162389833.5 190320695 150678217.8 245351056.3 199434985.4 83454316.8 43942272.1 159217110.2 175769438.9 155064052.8 145162669.9 106311823.8 92563597 176157799.3 207820785.7 150909755.3 170931902.7 136920402.3 116699252.1 116760416.7 244211984.4 155192571.4 70211298.1 194532950.7 15821782.8 140876961.1 182388847.7 180040187.1 193991163.2 95177420.8 221021957.5 81632696.7 128912909.9 124233718.5 136254462 151294804 177804470.8 176321757.6 158985118 93623901.1 251427250.7 221228655.6 103567183.6 126701436.2 153863182.2 154156241.3 82386791 124202052.5 142577937.2 273396981.6 73320973.7 130237945.5 142471316.5 172351042.4 141214998.5 165487770.2 85461341.1 149423732.3 176330160.7 172387423.2 48989966.4 91160112.8 183741453 161539536.6 104922840.8 114390164.8 193193245.3 99671021 92544729 53738659.8 114689315.7 116980359.8 126580799.5 113505665.2 85964731.7 97181396.1 102966623.4 105130056 127233096.4 157311023.9 307373396.2 148607296.1 147865722 144733254.1 118184335.4 133217219.2 131592743.4 88475082.1 209691369.6 123646666.3 182373452.5 150319455.3 174814207.9 206198979.2 111519350.5 123890092.8 182257198.4 91348679.2 264740013.8 79180186.4 222427792.8 176286253.9 174306590 141217736.4 45700742.2 246430771.9 138225267.6 141387070.7 173462659.5 192797846.3 135765327 106478835.2 142810704.9 145127445.8 72741450.8 180918753.5 251081955 167990444 92464370.2 99341848.3 145447436.3 65308602.8 145703921.1 149947657.8 138107521 139094411.5 57035651.5 66332697.1 199661576.8 140997621.3 148885684.1 149933080 114934006.6 124797688.7 132740208.7 139524721.6 70766565.2 68111488 224370921.1 117135835.1 97493384.1 152463788.8 129259001 160689630.4 99836199 105527280.8 116640646.5 204950714.2 165368601.1 286136146.5 153247224.5 174775475.3 85042382 84187777.3 140973189.6 56584344.7 87017664 153105095.9 146887924.3 115522777.1 189797932 105118829.5 258804997.3 137200820.4 95599043.1 101019315.7 116470558.9 209925153.8 207278800.9 133314237.1 161403457.3 74382573.6 119858877.9 216803727.4 45415488.8 117507730.3 148742702.5 216551891.9 189348526.6 104974330.9 185819855.2 182413251.7 131048477.1 130126390.6 150404877.8 151935132.3 199546279.7 182467106.1 85694959.3 143639460.7 165124568.8 117623573.1 113736786.9 92420838.1 84791844.2 97701714.7 151493235.7 90125489.9 131668835 87213255.5 318839502.8 141283606.5 93480453.1 105186425.3 284026894.8 154434278.3 144490312.8 147092108.6 192362957.1 195620551.9 137052560.8 96656946.6 183256199.1 104352753.3 183451781.8 141382411.2 109440649.4 186270864.8 79947247.7 107902824.9 42540906.3 215866652 128139485.1 170416390.1 53332893.2 163575396.4 145015218.9 144837680.9 146052100 139256107.7 105103722.9 331.2643_258.5 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M-H;M-H Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 331.2643 258.5 2;2 331.2765_289.3 9320572.9 5269049.9 8141049.5 7648777.2 6020239.6 5501372.6 1263129.3 6853975.1 7899989.8 19701458 18352768.3 6850444.6 6305234.9 2901737.4 7732414.3 6655751 6779025.1 7737242.2 13765579.4 11476530.5 15314610.9 7711312 1882495.8 7522245.4 11063058.2 8791871.7 8705555 12660703.6 8757225.2 11299703.3 9821472 10246192.7 11966118.9 11179614.8 2795352.4 9609868.5 11185762.1 11714473.2 4595435.2 13817000.5 0 9637236.1 15242503.2 8886387.9 16726801.5 4039457.6 7761069.9 6147740.4 8407416.4 8718688.7 5712989.1 6153196.6 12620248.5 12360643 12872785.8 6229668.8 18141902.1 11903114.1 5074563.9 9937026.3 9558903.5 14376147.1 5820016.8 12047140.4 12844215.3 12803172.4 0 5810565.1 10250043.4 11955984.7 15177479.4 13092243.3 4067716.6 5411048.3 10564800.3 8892168.3 1935284.5 4612142.7 14588561.7 13763203.5 4255532.5 10516544.6 11862059.6 8289573.5 4005763.7 0 6730144.1 6101698.4 8133631.4 7139520.2 3729919.8 4258879 3756449.6 3813108.6 10218119 12443427 12518749.1 8159331.3 8404702.4 4354303.4 6823534.5 8511767.6 8257963.7 5891149.8 9893549.8 8047179.8 10818318.7 8991107.3 9746120.7 9938210.8 8718206.5 11868252.7 10188027.5 7315435.7 12115525.8 6323917.2 8388914.9 9624150.6 10371379 9652970.7 4517252.3 9501649 8921405.9 8275865.4 8134019.7 11056988.5 6416516.2 7701207.5 9126299.6 7253991.1 6934654 9876778.7 8873376.2 11897923.1 7533199.8 7621158.5 8433901.6 4362582.4 36891388.7 8724552.6 6516270.2 8050953.1 4902173.8 4684432.7 7159398.2 9567568.8 9803318.1 9791255.1 6996727 5440587 12776499 11455777.8 0 5022702 4104251.4 5825016.5 8166981.9 6532210.8 0 9392321.8 5753606.4 5350225.9 8269025.9 12570043.8 10404995.3 6669478.4 7036019.9 6826979.9 10198577.1 7452133.1 9818499.1 4631154.3 5998931.3 12025906.6 9941830.6 7978032.2 14958242.5 3387591.8 12889851.3 9254744.3 9327061.5 3663783 3802451.1 14883508.2 15402555.5 7929464.6 11358012.5 6547665.9 8540462.2 13220866.1 0 4286816.1 11964283.3 0 16439026.2 7316918.9 16505755.2 9788912.3 6136993.8 5318441 9064663.3 9531242.2 13163229.1 9490812.7 6595495.8 9898576.5 8030587.4 7815933.7 5222016.9 3952009.1 7366550.9 12908270 9771271.7 0 9629603.7 6553425.4 18530194.5 10122604.3 7354811 8263426.7 16575896.8 8160204.3 9017880.9 9524110.6 11686630.7 12223464.1 8312952.9 7721630.6 10481534.4 9427126.6 13967440.1 10668563.7 7493309.6 10440352.1 0 0 0 17346529.9 7761706.4 5054832.9 56044.7 10612057.9 6654866.3 9467197.4 9195471.9 4744456.4 5754625.6 331.2765_289.3 C01389 Phytol M+Cl Unique InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N 331.2765 289.3 4 331.3296_41.8 0 0 0 0 0 0 0 0 243824.2 0 398874.6 895100.5 0 168954.5 277773.8 0 0 233346.8 0 0 0 289013.6 0 0 0 0 0 0 339836.2 408769.6 218648.2 0 0 0 0 0 0 0 0 0 0 0 252202.8 189277 0 212453.1 309319.4 0 0 0 0 0 0 0 0 0 232857.4 269896.4 343312.2 131903.4 191002.8 376388.1 0 306346.7 429389 307011.7 410541.6 0 204538.1 0 221864.4 218745.9 568535.2 0 0 0 0 650786.6 0 0 399957.3 0 73463.6 0 121396.4 357532 0 0 326957 0 378744.8 185146.7 0 0 0 187712.1 0 0 0 0 0 0 0 0 536033.4 302044.5 244876.5 0 0 410940.5 0 426790.8 0 298276.5 0 0 0 243956.1 0 0 0 0 0 0 0 0 0 151227 272120.2 369054.2 273183.9 0 0 0 80177 0 0 0 0 178369 0 0 0 361470.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783227.4 0 0 217020.3 0 0 0 0 0 0 314512 196365.3 0 0 0 0 0 220320.8 0 0 222408.8 0 0 0 319910.2 220187.4 286441 0 0 0 0 0 0 0 479262.9 0 0 226375.6 138742.4 0 0 0 532124.8 246719.4 328471.6 0 344114.7 199844.9 0 0 0 674558.3 272724.5 0 0 464183.3 48292.9 145758.9 0 0 259145.5 0 0 0 0 0 228337.9 0 0 0 0 0 380359.5 258551.7 0 0 0 0 331.3296_41.8 - - - - - 331.3296 41.8 4 331.3746_258.7 656082.8 700938.2 1063377.9 1040399.4 1018430.5 694778.2 73384.4 802351.5 401975 2344390.2 1298864.8 362407.8 395650.3 285188.7 287698.8 1084858.2 953088.6 922651.2 656734.9 1398071.7 394248.8 1037836.5 0 930037.8 612306.1 758447.9 670779.5 48043.8 976297.8 730433 1013709.7 568257.2 315485.2 0 903843.9 211525.8 1355525.1 524477.4 104332.1 884374 0 313049.6 591690.6 880486.8 865468.6 319396.3 1097318.7 0 319489.2 533562.7 468724.5 634967.4 583120.1 554240.9 554640.2 280908.5 570066.9 602318.2 0 1225559 838127 445584.2 971172.7 444731.3 451905.9 1003303.2 0 427618.3 715984.2 403750.4 1983314 383680.3 0 417790.5 632029.8 688124 2347031.9 325633.1 579592.9 2284873.8 365489.5 444655.7 625143.3 1459970.7 360039.9 241431.3 400594.8 472918.3 284176.9 810373.9 316762.5 0 363828.3 370073 423243.7 376945.1 887328 490846.4 548269.5 560243.3 489582.1 517440.4 544447.7 337389 660406.2 442538 708773.1 595241.1 609583.9 794356.9 510291.3 537187.3 647346.9 286964.4 819291 302773.5 947151.3 701397.3 633020.5 1968438.1 605770.5 1114260.6 410752.5 594897.6 627022 630744.1 501763.8 422597.4 452040.1 568078 241278.8 643694.3 1394587.5 521055.8 287208.2 288559 539865.1 0 517979.6 597342.2 646936 585539.3 199588.6 0 1200564.3 3140672.4 584759 626134.2 529960.5 870223.5 754368 450233.1 0 0 831714.8 554911.5 627114 599533.8 355873.8 1075782 206670.4 626312.9 278092.4 829245.6 718875 1854874.9 844334.8 1008497.1 28043.6 1573713 495955.5 0 851191.7 687829.4 680088.7 395895.3 816149.2 243851.9 1057718.1 449505 458678.8 194720.7 248901.1 1273851.9 1282280.1 745877.7 865401.2 0 617907.1 1272411.3 0 503238.9 418591.1 740720.4 751601.6 285195.1 875059.9 470855.7 694323.9 628014.4 471498.4 743219.6 820193.3 755741.5 343055.6 626431.2 540783.9 429285.4 422250 248532.8 318693.3 1574404.8 391182.5 301988.3 2313413.8 0 996760.4 579458.2 238752 396615.7 1096940.5 632703.4 582965.2 783164.7 578724.5 688112 367898.4 243686.7 714820.4 422917.3 521264.4 0 805656.8 732927.3 0 0 0 814611.7 334516.6 2398141.1 675815.7 521676.1 616323.3 389071.4 471392.5 567979.7 257250.9 331.3746_258.7 - - - - - 331.3746 258.7 4 331.4798_19.1 3667167.1 338069.2 397767.9 615636.5 694530.8 918359.9 818847.2 688550.7 731997 515981.6 695281.6 896138.3 662672.7 587706.7 700163.9 671565.4 859502.6 820874.6 766610.6 741420.9 904570 750837.9 681323 953594.7 763907.4 620362.5 574130.2 576453.8 974451.3 746292.3 628637.2 741378 1037965.1 624151.8 1105729.1 592862.5 596915.1 816484.6 617910.8 840292.2 758517.2 713486.5 689126.6 599604.3 547874 819924.6 751026.2 677063.4 799492.2 694456.5 291917.3 0 0 0 620760.6 645713.6 878500.9 663795.8 648221.9 625574.2 766258.4 674714.1 630931.2 609789.1 707493.4 661625.2 626114 707636 783195.3 639781.8 654804.4 649308.4 623487.6 634632.5 0 0 674373 722696.5 699711.1 622921.7 662316.8 732322.5 641550.9 696169.6 642620.9 663245.5 717456.6 582534.2 652174.2 612171.2 640025 615884.5 625839.5 746364.6 636360.6 619308.5 630119.7 1270952.9 1161804.9 4656471.6 0 4783239.1 470397.1 636873.2 701641.7 699939.4 920245.7 658953.1 718098.9 666254.5 691191 625969 648134.8 653739.3 712022.4 691431.3 818043.2 739159.7 640644 653982.2 639833.3 778389.6 646933.1 643297.1 708718 672592.4 728738.4 636995.6 726519.9 690507.5 631931.7 693037.3 690743.5 684199 679340.1 652241.7 679602.4 0 666147.9 652935.1 665174.4 648670.2 617871.8 644116.8 687380.3 790928.5 0 986267.9 0 126822 409697.2 303525.4 826860.2 583631 910791.4 744793.3 712567.5 553630.2 509044 934630.1 3709243.3 841129.5 767609.2 970486.4 1076413.5 1062548.9 601311.6 771968.4 1042059.8 1011534.6 646103.8 931559.8 918876.2 720143.8 469621.8 780888 771409.8 863418.8 663704.4 766025.2 768557.8 758859 624014.2 651821 570383.3 606738.3 713289.2 792183.3 701279.9 1124068.5 599645.2 801316.6 544892.4 817213.5 848724.5 604739.3 492118.5 314400.8 207351.5 55822.5 354882.5 228772.2 839249.2 711463 700278.4 704866.9 757260.1 801235.7 795353.2 898151.4 779039.2 708451 877590 739677.8 800004.6 767606.1 687260.8 670912 796190.5 787650.7 757344 819543 0 4459050.5 713838.5 788871.5 781283.3 845525.9 680108.8 834997.1 674693.6 682932.7 684754.7 686502.6 0 744061.3 624527.6 622190 1027867.2 719762.2 744861.9 679691.7 596088.8 837376.2 615891.6 626698.6 629663.4 331.4798_19.1 - - - - - 331.4798 19.1 4 331.8968_145 433880.5 215519.8 0 0 303769.5 466241 0 430095 359219.4 177885 240506.8 426693.9 340504.5 440019.8 445736.9 532220.1 400628.2 424696.8 319977.6 289318.1 447027.1 305922.9 345315.4 336635.6 262217.4 0 0 324882 382380.1 326571.8 535453.4 227737.3 343417.1 395797.2 729871.5 409189.8 369610.2 411349 296926 467135.4 60809.9 310108.2 228127.4 398907 191711.7 330752.4 494932.4 431952.4 134095.1 150977.6 0 0 0 0 341166.1 293262 411926 558009.7 320569.9 413363.4 245182.5 0 354379 349738.1 314959.9 94752.8 405566.9 377168.2 404408.3 169599.4 395066.6 354910.2 523530 300784.3 0 0 96438 331292.3 370774 447849.1 209444.4 360642.1 247414.9 367269.6 517035.3 472871.1 216934.2 337630.2 290254.6 457089.3 302471.1 339511.3 436957.6 392506.1 566077.1 541355.6 536970.5 171031 123539.6 221375.8 0 217256.8 147198 247588.9 211514.4 289922.8 408827.7 354246.7 394063.1 341871.4 259257 435758.9 355002.6 438593 360193 423926.5 287328.1 271125.3 389599.7 417864.8 384926.8 325553.8 347533.4 198515.1 374419.9 269777.7 789349.4 423878.9 409546.5 381480 453819.2 341991.2 431018.8 432627.1 461979.2 365966.2 303121.8 594668.7 467436.6 360133.6 164643.1 319342.8 447124.6 524897.8 365641 298895.7 74847.7 75523.6 0 87279.9 245731.3 300539.3 424006.7 401113.1 164579.1 487316.1 557005.2 291004.4 456051.4 332591.7 430506.8 442566.1 467573.6 307961.3 265607.3 609045.3 409253.4 510948.2 239238.1 439167 469570.7 442306.6 401248.3 152464.4 52356.4 253085.1 431462.3 294640.5 438404.1 385456.6 273334.1 318854.2 465672.5 235448.6 351368.3 478325.2 364879.9 318675.5 329950.6 469193.2 474955.6 315295.3 283662.2 402180.6 408761.3 346149.8 55251.3 597106.8 222836.9 238244.4 215710.2 330133.4 390703.1 168565.8 424426.4 0 406456.5 388983.5 136155 385917.3 273031.8 236262.3 418724.7 130583.2 310415.6 342888.5 294832.7 285561.2 336261.7 240113.1 444888.6 441801.3 215976.4 186692 449625.8 256566.9 461164.4 352526.9 463132.8 511959.9 357314.5 500145.2 533908 431329.4 34006.4 377151.8 536608.5 325361.1 387047.2 514878.3 540254 596061.4 379458.6 354228 289540.9 264874.5 592348.5 331.8968_145 - - - - - 331.8968 145 4 331.952_34.9 0 0 0 0 1325426 911129.1 2329961 2332089.5 0 824226.9 1938250.6 1609687.8 604573 1270055.5 3347669.1 2281374.5 984140.3 920155 0 0 1371821.6 0 1687653.7 1528930.7 367928.8 0 0 2498413.7 489337.3 0 2296263.6 0 975007.4 1134994.7 1047507.6 0 0 0 1188640.1 1777814.3 0 1471588.8 0 0 669649.3 1788536.1 889403.5 2099376.4 0 0 0 0 0 0 1459040.4 1682549 903523.6 1534379.2 2192786.6 918329.7 1822339.9 2247212.9 2055448.5 1481633.6 2379898.7 624176.5 557615 312637.3 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763319 2974273.5 728566.2 736157.7 0 0 691174.3 816374.8 791736.7 674233.9 858404.5 817493.8 593388.9 951482.8 3726701.3 814374.5 3085197.1 676820 738626.1 699268.4 681024.9 2837044.5 735604.3 3309144.4 2789476.1 610144.6 684662.5 477034 346130.9 0 0 5513546.1 866149.9 615198.7 716549.8 844492.6 659708.5 626609.1 1658756.6 609644.5 653348 592363.8 640102.7 602672.8 646234.6 618183.7 776592.9 1907377.2 619716 4873755.6 593432.2 708068.7 637237.5 526783.7 741286.3 1907258.4 1497936.1 618585.1 770447.3 619331.6 1725137.4 689023.4 652409.9 1851397.6 1835598 1860769.2 632450.2 0 655539.1 577748.1 805802.7 2035001.7 631376.4 2325242 643745.9 741696.1 0 0 0 330494.7 0 2364449 1177055.7 53871.8 10461.2 2857179.7 1260717.7 1129909.4 2832713.2 139857.7 2923069.9 1276338.9 2880677.3 1300061.4 1661430.5 136512.8 3364941.9 722212.3 0 2061867.6 2573401.2 1390574.8 1427338.9 112915.5 1671523.4 2418184.6 1346352 90744.1 1145547 1245651 3614093.2 2276176.9 1656118.4 993531.7 96181.2 1420640.7 32066.2 1344187.8 68728.6 1396610.5 965030.5 124732.5 405751.2 99563 1389618.5 10471.7 143321.1 771485.9 58745.4 6111790.9 544569.4 899848.6 990447.5 865651.1 721787.3 0 835792.2 854607.7 829759.9 908354.9 830162.6 891356.2 881896.1 933363.7 865081.2 929361.5 835036.4 763341.5 878070.3 830248.6 861484.6 834481.6 0 1970012.1 836830.4 878703 910116.7 965342.5 791053 818525.7 899856.4 2734862.7 759952.8 516011.2 0 864527.3 832692.8 797297.3 878341.4 923911.7 893313.7 2769214.3 4046276.4 734236.7 779240.4 804140 843776.6 331.9598_20.1 - - - - - 331.9598 20.1 4 331.995_30.4 0 7795277.4 3893570.4 2759700.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3626918.5 2518015.8 4960687.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4135454.4 3950733.3 3573008.1 2919585.7 2029076.2 1592223.3 1871565.3 1866089.7 1589139.6 3122284.4 4210564.3 0 8260442.6 0 0 0 0 0 0 5589957.2 4754303 0 0 0 0 0 0 4906912.8 2185067.5 2246723.4 0 0 0 0 0 4375771.9 0 0 0 0 0 0 0 0 0 4982380.4 0 0 1778642 0 0 3930990.6 3009225.9 2022102.8 3200869.9 2993273.6 2595200.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5195974.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3538054.4 1983190 1670597.3 2279864.9 3416812 6525109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5150537.8 5775133.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3741066 1338526.9 3251140.8 3379043.8 3419277.6 2992311.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5257995.6 3263590.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6991792.7 3369158.6 4011679.3 765576.9 331.995_30.4 - - - - - 331.995 30.4 4 332.1195_56.2 154201.1 0 305900.1 150034.2 0 91239.4 101800.3 0 0 0 0 89582.6 0 437176.5 0 0 0 0 0 0 0 0 0 232580.3 0 152276.2 208004.4 0 0 0 0 0 0 0 0 362277 0 0 0 0 114905.2 723049.5 0 0 0 181898 0 0 148253.8 179173.3 0 0 85203.4 109233.2 0 0 0 0 0 0 0 125829.5 0 0 0 0 771886.2 167168.7 0 0 0 129722.7 0 0 112084.4 155397.7 152075.7 72985.8 121812.2 0 655828.1 0 0 0 0 262164 0 0 227288.5 0 217540.4 608833.3 191568.6 0 0 0 0 102489.2 101218 0 0 126943.6 87314.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112940.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661379.9 0 366446 112456 304627.3 0 120559.3 147389.5 0 0 0 133681.9 1055618.4 162309.8 0 0 0 0 0 0 0 0 0 184933.5 0 0 0 0 0 123766.7 0 149738.2 0 130961.3 137766.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147451.6 0 136494.3 135414.5 165563 168675.2 531945.6 0 1538.1 21067.7 0 0 0 0 0 0 492842 619878.9 452065.9 464135.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81611.1 0 0 0 0 0 0 94708.5 0 241836.8 0 298076 0 136735.1 0 0 57193.4 26221.7 0 336133.9 332.1195_56.2 C18503;C19012 Furametpyr;Pirimiphos-ethyl;Pirimiphosethyl M-H;M-H Multiple NA;NA 332.1195 56.2 3;3 332.1733_178.9 1411339.2 2771955.2 1265088.4 400568.2 1184913.9 2299463.2 0 822681.1 342198.3 377075.1 840051.2 691864.7 0 2305269.1 621580.1 0 375805.7 1316843 1217210 825890.5 0 456351.1 866554.6 725552.8 539850.6 2515817.2 1348166.1 491095.1 581135.1 0 310890.3 0 306334.8 164693.2 314425.8 1530301.9 451949.5 525196.6 887790.5 210224.5 127439 523262 728861.6 0 359149.9 935727.6 258525.3 323756.9 1990307.1 778568.2 227950.7 585207.9 1497700.6 1497312.8 364055.6 809764.9 900467.6 0 315822 344708.6 626067.5 2339874.7 0 4761370.8 708418.7 421659 416057.3 346117.7 449629.5 348227.6 470117.1 2203090.4 555325.2 406070.4 1573730.7 1493939.4 871793.6 209195.4 476224.3 1965047.3 1290774.8 716833.6 1512098.1 2075858.6 281773.8 306609.2 181616 195597.2 204908.5 310872.7 441165.8 361140.1 343130.4 376401.2 196518.8 201004.7 1127301 1431566.6 1429857.1 1062285 585724.1 939171.3 541660.9 353620.2 0 0 220516.1 275447.5 222744.1 861411.1 238666.5 598910.1 169147.8 262490.2 1288639.4 0 435877.2 0 1608873 436461.2 0 1737432.7 298020.2 962114.7 431811.9 496328.4 491096.2 221319.6 711259.3 666194.6 174605.1 622398 812897.8 854067.5 1136401.1 4316912 854272.4 134710 445548.7 418782.1 298368.5 0 1191161.6 684482.3 2560397.2 1650978.8 2225799 2448008.1 519558.2 819800.4 2148379.2 2320873.2 959456.9 864696.3 295800.3 3538167.3 0 192038.9 323458.3 646534.2 1024672.1 271801.5 283737.7 980237.6 171643.9 0 356499 209000.6 133981.7 256108.5 925072.9 216446.2 456814.8 1608956.3 1733609.6 0 599344.2 481557.9 353887.4 0 418591.2 701629.7 241104.6 335000 362983.1 588255.6 412851 306961.4 181326.3 261050.5 511199.5 1137696.5 702227 476077.1 1478027.2 1386426.6 3471272.7 2362414.1 1048192.2 1169229.5 328997.5 431810.8 634581.1 837208.7 2130935.8 0 0 0 464051.6 445618.5 1650616.9 399132.1 808048.1 999335.6 0 435148.9 0 792806 723164.4 425226.3 457345.4 751232.6 811080.7 766146.2 561098.7 378442.6 0 576231.9 837767.5 0 577083.5 0 707886.5 496874.9 296065 528752.1 818569.1 816160.8 422940.7 664506.6 0 0 407360.5 0 913018.3 1046124.8 5256397 332.1733_178.9 C20512;C20636 Tryprostatin B;Deoxybrevianamide E M-H2O-H;M-H2O-H Multiple NA;NA 332.1733 178.9 4;4 332.1787_39.7 1693306.5 0 0 0 6335158 0 1050017.8 0 0 1024463 0 0 0 2690431.3 0 0 0 0 0 0 637195 0 1031588.6 0 1801036.7 0 0 0 0 0 956316.3 0 0 789028.3 0 0 0 0 0 0 5506294.1 0 0 0 1165236.5 0 1432110.5 8336847.2 0 0 0 197177.9 0 0 0 806746.7 893490.5 1028409.6 4506155 0 2045769.7 203072 2673573.1 0 0 276159.4 7188994 777033.1 4037073 0 0 0 5644460.9 6595839.6 0 0 3065202.8 2910544.2 654356.5 0 0 1113524.9 0 2102426.4 0 0 0 0 0 0 0 0 543626.7 0 0 0 0 0 0 0 0 0 0 0 4481572.2 4411537.9 1118446.1 0 0 0 0 0 0 0 0 3635483.2 0 0 0 0 0 0 0 0 701941.2 769326.2 0 0 0 0 0 0 0 0 0 0 1207275.3 0 0 446634.1 0 3661734.3 0 0 0 164089.1 0 0 5892783.1 0 0 0 1735690.3 0 0 0 5762245.5 0 0 0 711701.8 0 0 0 0 1733313.6 0 0 0 5179577.6 0 0 0 0 0 0 0 0 0 0 0 851410.5 0 0 0 0 0 0 0 0 0 0 230481.3 0 0 0 0 0 0 0 0 0 3773241.2 0 0 2624568.3 0 0 0 0 0 0 0 0 2197867.2 0 0 0 0 0 0 0 0 0 0 0 0 595364.2 0 0 0 0 0 0 0 0 1597841 0 0 0 0 0 0 0 0 0 0 332.1787_39.7 C20512;C20636 Tryprostatin B;Deoxybrevianamide E M-H2O-H;M-H2O-H Multiple NA;NA 332.1787 39.7 4;4 332.194_46.1 0 205536.7 64018.6 0 0 208023 0 0 0 1554438.5 0 0 0 1141777 0 0 325307.5 0 0 0 0 0 0 0 0 487006.8 262 0 806535.2 1043519.8 0 0 0 0 0 0 0 0 0 0 421510.8 0 357672.9 0 835750.2 0 0 0 66442.8 0 0 253000.3 0 0 0 553911.5 405842.6 0 0 0 135951.7 411655.5 0 320279.3 0 0 459003.6 0 739911 0 616159.5 0 0 0 0 0 297627.3 0 961567.1 0 0 0 548219.3 191073.3 1700478.1 387971 0 0 0 0 0 0 890695.4 0 1316544.8 793419.1 0 0 105982.7 0 255994.2 258397.5 296356.3 0 0 3321414.3 0 0 0 0 0 0 0 0 0 0 0 0 0 813550.7 0 0 0 0 0 0 0 0 0 0 438071 0 0 600705.1 437554.7 0 0 0 0 0 0 0 328378.3 0 343950.4 0 0 0 273847.7 534576.1 243351.6 423590 1330434.9 313942.1 0 71137.2 0 0 0 0 1361531.8 0 0 0 261862.2 0 0 0 0 384447.8 0 0 0 80654.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930173.3 0 0 372414 0 338873.7 0 373074 98367.3 141617.9 289190.4 0 0 0 0 0 0 0 0 293328.3 0 0 219880.3 0 238788.3 0 0 0 0 0 0 0 0 0 0 0 0 1297251.9 0 1630183.8 0 0 1294519.6 0 0 17679.3 353804.7 0 618514.3 0 0 0 0 0 45703.6 0 332.194_46.1 - - - - - 332.194 46.1 4 332.1946_111.4 0 493502.6 444071 414621.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526053.5 434358.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354905.1 362087.7 657186.1 599356 0 423016.3 0 0 0 0 0 0 0 150679.7 0 86228.8 0 0 71996.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478756.1 475206 590592 579037.6 473706.5 351062.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471649.9 0 0 0 0 0 0 60762.1 0 0 0 102189.1 0 0 0 0 0 0 0 54312.9 0 0 0 515678.8 533827.6 547430.7 353497.8 402072 229263.9 0 0 0 0 0 0 0 0 0 0 0 0 55140.5 0 0 0 0 0 0 0 0 432964.9 410229.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594313.9 0 605555.7 573806 455616.3 446838.3 0 0 0 0 0 0 0 0 69840.6 0 0 0 0 0 0 0 0 0 0 0 426485.7 468648.5 0 0 0 0 15570.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399219.9 480313.6 0 332.1946_111.4 - - - - - 332.1946 111.4 4 332.2077_178.1 0 2339655.2 1417095.4 1341099.8 306638.7 124076.8 296907.7 0 0 314437.7 0 402757.4 0 0 0 0 0 322868.6 380499.2 0 0 273681.1 290800 0 204842.5 1339965.6 1345338.4 412169 284866.4 507589.6 0 0 360854 0 0 327902.5 0 583811 616915.2 0 396847.2 276309.6 554864.5 0 253754.6 237401.6 0 0 1606631.1 2096080 2518456.7 2005069.4 1803207.7 1794973.4 0 0 162391.9 0 0 0 394628.9 450881.6 0 201496.2 0 284034.2 0 192456.9 0 0 372180.8 305860 269323.1 230294.3 1901688.9 1739789.6 0 262229.7 145408 0 217649.2 0 118091 0 0 0 0 0 449294.8 138438 0 0 0 0 0 233610 0 1417837.8 1345742.3 1679498 1494357.6 1240516 1502045.3 0 0 39154.4 0 0 0 0 25174.6 0 0 40264.6 0 125823.8 0 0 254049.7 0 0 0 0 1476315.2 0 0 0 0 0 0 0 245808.5 305983.7 0 0 0 0 0 0 0 0 265800.7 0 0 0 33105.1 1725502.6 1701994.4 1609050.9 1525270.9 1369578.1 844484.4 0 0 0 0 0 0 0 175279.7 103776.2 0 0 202760.4 266382.2 693733.4 0 0 646270.2 0 0 127228.9 0 1346554.7 896068.9 0 0 0 0 0 572513.9 153511.3 0 0 0 0 267614.4 167128 0 0 0 0 46833.5 0 102417.8 0 2197274.4 1966534.3 1629857.6 1139194 954032.5 1027569.3 0 0 0 0 0 0 0 0 56209.1 0 0 0 0 0 0 0 74975 0 0 0 970248.9 1105600.6 0 0 0 51793.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384895.6 901432 1334021.9 0 332.2077_178.1 - - - - - 332.2077 178.1 4 332.2077_44 726689.7 82968.3 302886.6 251405.7 798422.4 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2386580.6 307532.3 655971.3 726737.5 697422 957350.8 865069.7 0 1775.6 859779 395505.1 657000.7 533813.5 1582290.2 0 0 0 0 2250508.5 1222296.6 786996.4 486883 813674.5 1711974.6 4950168.5 1157106.9 1102386.6 1461500.2 848248.7 0 1315197.9 1010915 522422.6 466392.4 0 344605.3 1076804.2 3133065.9 1269553.3 3457487 908895.2 680295.4 1490245 1078784.1 631554.7 1581750.4 2049012.9 984349.6 1188076.9 0 320715 1809607.1 1404910.5 1680992.6 667789.9 717795.6 937692 0 0 1185802 0 0 1537966.3 0 0 1692323.1 0 819291.7 0 610429 1009221.7 3365355.5 0 0 710330.8 1897496 0 1118173.9 1351790.7 1240870 2845613.9 396233.5 847229.7 829831.7 0 0 598792 0 0 3405691.4 1929333.7 936369.7 1080142.2 0 1295210.2 586338.9 1113592.6 0 830667.7 0 0 360028.1 0 328046.1 111997.3 0 332.2077_44 - - - - - 332.2077 44 4 332.2676_258.2 27428362 26510488.4 35384505 33375323.1 35124949.9 28333052.9 12435775 30597218.8 24576032.9 65778021.7 42458477.2 23901027.7 24773445.6 19368303.8 20777729.9 41461635.2 37744350.7 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36313274.4 47648439.8 43030512.5 20181043.3 34135196.1 40205600.9 27261835.6 27046917.5 20847066.7 18699651 23186466.4 35745520.1 20899667.9 30703636.3 19721734.3 72181975.4 33197757.3 21437056 24499892.8 64685072.8 36434117.1 34575394.1 34410948.5 44124168 44616928.7 32037171.1 22059776.3 41830300.2 23634274.5 41759944.5 32193370.9 25058916.6 42707205.2 18493286.4 26197361.7 9330707.2 51703442.2 28828851.7 38837045.6 11985316.6 39064886 33728497.1 33915053.1 33755320.4 32365303.6 23892465 332.2676_258.2 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M_[-0];M_[-0] Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 332.2676 258.2 2;2 332.278_290.7 965823.8 0 0 943976.5 761918.3 677182.3 0 933673.6 996775.5 1817643.7 1546136.7 891040.1 910374.4 0 888698.9 0 0 0 1326676.5 0 1579259.7 867231.1 0 0 1301609.8 926956 952754.3 1247858.5 957368.1 0 0 1110495.2 0 0 746064.8 0 0 1221421.7 654584.7 1558763.1 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605919.6 547529.9 492245.6 4871412 3366973.7 0 0 4856583.7 6780628.7 1778743.3 0 0 0 526125.4 566428 502685.5 0 503940.6 531370.2 0 0 0 680161 500579.8 481883.2 1519132.6 488648.8 613616.9 0 927619.7 0 543098 1879668.9 507044.4 575010.3 504139.6 562156.5 553326.7 568589.3 547132 1634511.2 482209.4 465241.3 0 0 496409.1 545092.5 1313978.1 501892.2 0 0 0 5833785 1241652.4 0 849894.1 0 2840528.8 0 0 0 810999.3 1025841.7 0 4179402.2 0 3860661.6 0 2709619.1 1024528.2 0 0 2681381.4 1364064.6 1265654.9 1066623.3 1188879 1558536.9 0 0 1650781.5 4124062.4 2306297.6 0 0 0 2605662.2 0 2496155.6 0 0 0 0 1006459.7 0 1424247.2 5920607.8 0 0 0 0 1846939.4 0 0 0 0 8234534.9 4688279.9 638576.6 590349.4 604397.3 573639.6 633109.4 677584.6 648409.3 636132 602191.8 648179.8 702540.3 634349.1 714371.1 639400.9 606622.4 0 692405 880635.3 575580 675500.6 4207209.6 3738794.5 0 0 0 654465.4 0 824652.2 644918.3 1767496.4 601999.1 659184 0 680738.9 645261.2 598962.9 0 706090.1 661669.2 629429.4 2649565.1 562117.9 523680.5 1705553.8 0 332.9591_22.2 - - - - - 332.9591 22.2 4 333.0189_25.4 1640305.2 3497790.2 5361683.2 7785459.4 2527961 3379986 416929.1 5439171.2 3751186.6 2341974.4 5345789.3 3965367.9 2811376.8 3017627.6 1889276.9 15349762.7 4188107.4 2521149.2 1870696.2 195682.9 2202988.2 1719145.5 2817648.1 1310183.5 2074398.2 2347557.9 4320395.5 1251700.6 1900012.1 1537576.4 2902914 6265781.2 451844.3 3231549.4 5826877 0 1624813.1 20960712.7 5294010.1 5556819.7 6131400.4 4307575.6 1447461.2 5031888.8 3182306.8 2346199.5 2980518.6 3964818.3 5987917.4 6229555.8 10071923.7 16057230.7 21042434.9 17458504 2943064.8 2618472.3 2259746.8 2429102.9 2507512.7 3039571.9 3958338.6 2223023.5 3264942.8 3206003.6 3732040 2759321.2 2068441.7 2748760.9 1970730.3 2382015.6 2317942.5 2811967.1 2766874.7 3427107.5 10747015.7 13357084.6 2022182 2468677.2 2189107.8 1862781.5 2855664.8 2391790 2874670.5 2493487.3 2618450.7 2139833.4 2609828 2861592.7 2681762 2341860.3 2427699.8 2471749.2 2213138.9 3589203.1 2717643.3 3777982.1 2136701.5 3904405.1 6058171 9041803.9 11989458 8278067.7 5577322.9 7082606.4 2214109.1 2064957.4 4882332.6 2524891.8 2233886 2807640.5 2568794 3562067.7 2767733.6 2706655.3 2797726.2 2318770.8 2377722.5 2229226.7 2619567.4 2824279.4 2311563.3 2221712.7 2998771.4 5024054.2 3600298.5 2464104.5 2687423.7 2272693.6 1674403.7 2257114.7 2334903.7 2484758.3 3002295.6 4383604 2080788.8 2286076.5 4017873.2 0 1501675.5 2368149.6 3479302.5 2747625.5 2054160.2 2366267.1 3712133.8 1555470.2 12547677.1 13828377.9 24709838.3 4712660.9 7103050 3337279.1 5232990.4 4317317.3 1028349.9 3142774 2261869.4 1707175.3 2105041.4 2821687.9 3224796.3 12144634 9168049.1 1522015.8 3061039.2 6452524 1317878.5 264108.8 0 949113 1107110.8 4126461.8 4005104.7 18467824.3 6957267.1 1138992.3 372638.9 2446770.4 5804081.2 2987661.6 2169402.4 4455487.9 1281213.8 247716 3316614.6 5217256 4585536.3 2787180.4 3656469 3650802.7 5429553.9 3891848.8 6739403.3 4941442.3 4968567.1 2331804.5 4574027.9 2894854.3 8109616.5 6960695 5814789.7 4874677.5 22014730.6 2870384.8 2962825.4 20537203.7 2835705.1 2496727.7 2668174.3 0 1799136 2329672.3 2571494.3 2182816.7 2516354.1 2731500.5 3368841.8 3212119.4 2528337.2 2672258.6 3104544.9 2700012.7 9446989.7 8651078.9 0 4341001.3 3058534.6 2748193.9 2004775.2 2549400.6 3035901 2484427.2 2538715.5 3864946.2 1282301 2331319 1653158.7 4641211.6 0 2346830.7 2787140.8 3241670.4 2219381.4 1520900.6 2348172 4824798.8 2744745.3 333.0189_25.4 - - - - - 333.0189 25.4 4 333.1106_34 2578582.5 0 2592319.5 1904701.1 1984645.4 2105425.1 3079138.3 2179506.2 3117420.3 2157626.6 2411177.6 1770744.7 2478782.6 3490176.5 3355219.8 3106749.3 2838675.8 2450016.7 2343902.9 4073437.4 2659083.7 2115600.2 3688515.9 2011079.5 10507358.7 0 2585727.2 4103861.5 2013572.7 4318209.7 4284357.6 3103314.3 2923406.9 2020893.7 3135240.6 6839132.3 5361603.9 1935564.1 2643445 3966956.1 2066166 2035194.4 2774491.1 2969073.9 1885917.3 2205873.2 1732095.7 2681390.7 4680664.2 3240781 1782004.3 0 0 686357.7 3414967.8 3631528.2 2564558.4 2386395.9 1829302.6 3711595 2259455.9 4556719.4 3018577.1 2123623.1 2217953.2 2882019.3 1882285.6 3632970.4 2206448.4 4847207.6 4678048.6 2639181.4 2280336.5 2779230.5 0 10817967.2 3638557.7 1746982.5 3418273.2 2261723.8 4954765.3 2270872.4 4229873.1 2100451.9 1701073.8 2671712.2 3848272.1 1925652.1 3788428.9 3116166.4 3303737.2 2242858.8 3512259.6 2575542.2 1977611 1867591.4 2673849.9 4096772.7 0 2062750.3 6208018.6 1940503.2 7910821.5 3559626.5 1392479.9 1678443.7 3164302.8 1320094.5 2100955.8 5622614.6 2836862.9 2579084 3393166.2 5470185 1543086.7 2910320.8 2348433.8 3220636.6 2236084.1 3937948.4 3460472.6 2095455.3 1747172.5 0 1504585.7 1394750.3 4450544.5 4140419.8 2735888.3 1716223.2 2155734.2 1765721.2 3286752.9 2222719.6 1750243.4 4593330.8 3780362.5 0 3660676 1773080 4269056.3 2715760.4 2553787.8 3068082.7 1339472.7 2361445.9 5469706 3712287.8 0 2669605.1 681513.1 1067528.8 2984774.2 4364755.5 4983240.1 5781779.6 1374965 6683960.2 1828151.6 2532341.3 2466475.2 3595186.4 4690921.3 3040982.5 2851644.2 6824086.6 773122.4 1702967.8 2688580.4 3615782.5 2610328 1820333.2 2739797.8 351159.8 909755.6 2883704.7 6945344.5 3116044.8 4529150 4021777.1 4724276 2695711.6 2888579.6 2241330.6 3981325.1 3804573.2 3148942.9 1918951 4662817.7 2814992.9 2846826.6 4415497.2 3334689.6 1818007.3 4218794.4 3082054.6 2178544.5 2855686.2 1401206.3 3343960 0 1848556.6 3645263.8 4846891.6 2566149.3 1812268.2 2175540.9 2195152.8 2503774.9 1866474.3 2882391 5081877.8 2845232.4 5716927.5 1701879.3 1362799.9 2934793.9 2604188.6 3735632.2 4414078.5 4914341.4 1655271 0 0 2180278.3 2475844.2 2827678.3 2070210.3 3051790.4 2361316 5203078.7 4716458.4 984870.1 3407061.5 0 3936914.6 1523200.8 5523753.3 5882946.4 2271781.2 3252849.8 3003829.4 2749132.7 3951243.5 3657614.1 694599.9 1439809.5 333.1106_34 C08200 Neostigmine methylsulfate M-H Unique NA 333.1106 34 3 333.1343_55.6 0 0 0 0 254209.9 1796849 2248610.4 0 0 1202833 385491.2 195907.3 0 259274.9 0 0 0 490680.1 0 0 261073 1691019.2 0 201420.4 280312.3 0 330564.8 0 262692.6 321450.5 0 0 300078.3 1718170 0 0 361438.3 1159123.3 0 0 202865.2 269340.1 317670 0 1109954.9 2962515.7 0 0 196943.7 213233.3 0 3065800.3 229952.4 299747.6 0 0 289043.4 316104 0 0 220826.5 284582 0 463194.7 1150684.3 0 1106997.3 0 0 0 0 0 246195.1 0 250120.7 972555.7 0 311559.3 489378.2 283469.6 0 0 0 414030.9 1278464 0 322489.8 0 285849 0 0 0 0 0 1251112.7 3576897.3 247032.1 230606.2 234740.6 0 0 373201.4 215899.6 0 1342468.6 0 313553.8 1944872.1 761808.5 0 332023.2 0 0 267987.3 0 852331.5 0 0 310529.1 0 0 0 0 295460.8 214066.6 0 0 0 0 0 0 0 0 0 0 0 200516.8 0 0 670524.9 0 978243.5 0 0 2429726.5 0 199211.1 204404.9 0 0 0 0 0 0 199275.8 0 0 462130.8 404927.6 0 0 0 0 0 0 0 2249225.6 0 0 0 0 171434.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219710.6 0 0 0 0 0 0 0 0 2729325.2 0 0 0 0 0 0 0 0 0 0 0 0 893755.7 0 0 27454.9 0 1242503.4 0 0 0 0 0 310757.6 0 0 0 0 2699996.1 0 0 0 0 0 0 0 0 0 0 0 0 2098752.9 0 0 62692.7 326215.6 0 0 0 0 333.1343_55.6 C05315;C10669;C10693;C20436 Palmatine;56-Dihydro-23910-tetramethoxydibenzoagquinolizinium;Agrimol C;Filicin;Filixic acid BBB;Fumigaclavine A M-H2O-H;M-2H;M-2H;M+Cl Multiple NA;NA;NA;NA 333.1343 55.6 4;4;4;4 333.1353_150 0 1041506.6 485495.8 489359.1 413230.6 426114.4 0 0 0 564632.2 42039.8 271116.1 0 496663.1 181335.9 0 0 562999.1 0 88373.9 793372.1 338200.7 0 609814.9 563973.6 88006.7 15469.1 0 562834.8 104593.4 0 0 0 214816.6 0 0 721589.5 195052.4 0 0 2431.7 389774.5 145329.6 0 198502.7 257462.3 0 0 0 0 0 0 172590.4 164178.6 105093.7 151166.5 130872.5 314125.6 0 141446 231438.4 361807 0 3321133.4 155756.6 0 133534.8 0 68738.5 121657.4 435158.2 0 393498.7 100384.4 140869.1 146453.9 0 293378.8 294282.7 433506.7 0 359493.1 0 188638.2 125095.3 0 187154.8 0 283806.5 0 220624.1 131417.7 167348 0 216149.4 114909.6 389969.9 133075 116724 78606 0 98933.3 88508.7 0 231673.6 0 1306679.3 114417.6 14881.7 0 0 0 0 239024.1 0 196023.5 33776.5 0 1095859.6 0 0 0 0 158776 1078983.7 0 0 0 0 0 0 0 0 257222.1 0 0 1048730.8 0 206461.4 3367.6 0 246428.5 107298.9 0 0 0 0 0 0 0 0 0 0 0 631822 0 0 393617.4 67505.5 0 0 0 0 0 147527 0 0 280802.4 0 0 0 689997.2 0 28966 109320.7 106239.9 0 0 0 0 0 0 123575.6 0 0 0 0 442347.2 0 0 0 0 290699 0 0 0 0 0 37733.5 257630.6 0 0 0 0 0 0 0 0 0 56722.7 0 0 825343 0 0 0 0 0 0 0 188017.5 301660.7 143560.3 28073.9 0 0 314820.4 0 0 0 0 0 0 0 0 0 0 0 268191.1 0 0 155054.6 252712.8 0 257035.8 0 0 333.1353_150 C05315;C10669;C10693;C20436 Palmatine;56-Dihydro-23910-tetramethoxydibenzoagquinolizinium;Agrimol C;Filicin;Filixic acid BBB;Fumigaclavine A M-H2O-H;M-2H;M-2H;M+Cl Multiple NA;NA;NA;NA 333.1353 150 4;4;4;4 333.1694_70.2 0 0 0 0 0 86555.6 355689.1 136530.3 199524 0 102588.7 0 0 0 0 0 0 0 0 0 0 0 265787.5 0 0 218726.5 0 0 0 36504.4 0 174736.8 176951.8 0 0 0 0 0 141937.5 0 174138.8 634196.8 35314.6 0 0 88064.3 0 383905 0 0 0 0 0 0 0 0 0 60560.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356295.1 131545.8 0 50244.7 523700.3 444817 0 0 0 0 0 0 0 0 0 0 127753.1 0 0 0 0 151423.1 0 0 0 68264.7 0 0 0 67438.7 0 0 0 0 87838.1 347957.7 0 0 0 0 0 0 0 0 151267.5 0 126150.5 0 0 0 0 503402.1 256857.8 527955.8 0 0 0 0 0 28753.9 0 0 0 0 141856.6 0 0 189072 0 0 0 0 0 0 105218 104900.8 0 0 0 0 0 155701 0 0 0 0 0 0 0 0 91742.6 0 588403.2 0 0 0 0 0 0 91012.7 0 0 124678.6 0 0 0 0 0 0 0 0 0 0 102104.1 0 0 282511.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120355.8 0 560789.2 0 0 179730.1 0 0 0 0 0 0 0 0 0 153242.6 21197.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314176.4 0 0 423244.5 0 0 0 0 282835.9 333.1694_70.2 - - - - - 333.1694 70.2 4 333.1718_178.8 0 214140.5 257453.6 147781.5 107075.3 0 0 0 0 0 313788.8 88786.5 0 199925.2 168311.3 0 0 56659.1 0 0 0 0 0 174247.6 77293.4 112139.7 0 529240.9 53243.5 330824 0 0 248701.3 0 0 153273.4 566636.8 0 0 0 0 0 0 0 0 193663.9 0 0 112953.3 119169.5 888414.1 810810.5 191943.2 173016.2 0 0 0 94642.2 0 0 64176.1 182784.3 0 804594.3 0 0 0 0 0 0 342550 0 173905.2 0 107365.5 141826.8 0 148654.2 0 328854 90803.7 132893.7 0 118058 0 0 0 0 0 0 0 0 0 0 0 0 216949.9 95876.8 147340.5 0 0 232395.5 77737.1 0 0 0 225177.9 0 0 0 0 0 0 0 550711.8 0 73964 0 259681.9 0 0 0 0 124635.5 0 0 0 0 0 0 0 0 0 0 0 399361.6 78436.9 0 0 0 0 0 0 0 0 0 155724.7 176625.2 0 145236.5 158468 361207 0 136709.9 0 564193.4 0 0 0 0 0 0 103469.7 0 158914.3 0 0 144012.1 0 0 0 126837 0 94195.8 125234.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188354.8 137438.6 1121675.6 60395.5 51450 0 0 0 0 0 0 0 360776.1 0 0 0 138429.6 0 0 0 0 0 0 0 0 0 438427.7 170141.2 0 0 66332.1 0 0 0 0 0 0 0 0 0 68207.2 0 46435.9 0 0 0 769243.5 0 330514 0 600310.2 333.1718_178.8 C09197;C10131 Geissoschizoline;(16alpha)-Curan-17-ol;Astrophylline M+Cl;M+Cl Multiple NA;NA 333.1718 178.8 4;4 333.2046_180.9 0 2726253.9 2341914 2361625.2 0 0 764956.7 0 979083.3 0 1796820.7 0 0 0 0 0 0 0 1786574 0 0 766674.5 797660.3 2947783.5 0 2707924.7 2424728 1477356.6 0 2519906.8 0 0 3141922.1 0 0 2780533.1 2866814.4 0 713696.4 0 870817.4 0 0 0 0 0 0 0 3888344.3 2922116.7 3748932.2 3716518.4 3134675.3 2529524.5 0 0 0 0 0 0 0 2161660.7 0 0 0 0 0 0 0 0 790104.4 0 0 0 2823846.2 3389970 0 0 0 0 1144985.3 0 0 0 0 0 0 0 0 0 0 1030857.1 0 0 0 0 0 1891359.6 2261287.7 2573028 2388182.7 2679910.6 2786193.3 0 0 0 0 0 0 0 0 0 0 0 1671531.5 0 1865464 3782898.5 0 0 0 2677784.6 0 2672286.4 0 0 0 0 1584229.3 0 0 1678131.6 0 0 0 1976107.1 0 0 0 343631.3 402670.5 0 0 0 0 0 4102343.9 3468659.7 2629263.8 2056233.5 1825821.9 1683839.5 0 0 0 0 0 0 0 0 0 139664.7 1989472.3 0 3486311.2 0 0 0 1533289.1 0 0 0 0 2366876.3 1323695.9 2431291.4 2471565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3361510.9 4214826.3 2261693.9 2193981.9 2381968.1 1203904.9 0 0 0 0 0 0 0 797966.1 0 0 0 0 0 0 0 0 0 0 0 0 2666970 3282715.9 0 0 2717530.4 0 0 0 0 0 0 0 0 0 0 0 2590684.3 0 0 0 0 1699531 2547041.7 2576600.4 0 333.2046_180.9 C05949;C05953;C05954;C05955;C05957;C05958;C09125;C09150;C11876;C14504;C14815;C14913;C15159;C18173 12-Keto-leukotriene B4;12-Keto-LTB4;5-Hydroxy-12-oxo-delta581114-eicosapolyenoic acid;Prostaglandin A2;PGA2;Medullin;Prostaglandin B2;PGB2;Prostaglandin C2;PGC2;Prostaglandin J2;PGJ2;delta-12-Prostaglandin J2;delta-12-PGJ2;Lathyrol;17-Oxogrindelic acid;6beta7beta-Dihydroxykaurenoic acid;ent-6alpha7alpha-Dihydroxykaur-16-en-19-oic acid;Di-n-hexyl phthalate;Dihexyl 12-benzenedicarboxylate;Dihexyl phthalate;56-Epoxytetraene;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyeicosa-791113-tetraenoic acid;(7E9E11Z13E)-(5S6S15S)-56-Epoxy-15-hydroxyicosa-791113-tetraenoic acid;17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate;3beta13-Dihydroxy-16-(hydroxymethylene)-1317-seco-5alpha-androstan-17-oic acid delta-lactone;Resolvin E2;5S18R-Dihydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SJVWVCVZWMJXOK-NOJHDUNKSA-N;InChIKey=MYHXHCUNDDAEOZ-BMVCOECRSA-N;InChIKey=PRFXRIUZNKLRHM-RYPCXPIFSA-N;InChIKey=CMBOTAQMTNMTBD-VDCLNPBKNA-N;InChIKey=UQOQENZZLBSFKO-POPPZSFYSA-N;InChIKey=TUXFWOHFPFBNEJ-GJGHEGAFSA-N;NA;NA;InChIKey=MXCZWKLLVGCJTB-UHFFFAOYNA-N;NA;NA;NA;NA;NA 333.2046 180.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3 333.22_192.8 0 1455538.9 766450.4 759628.9 0 0 0 0 79459.3 212049.3 131371.4 0 0 0 0 0 0 0 332705.3 323742.3 344377.7 0 0 0 0 709118.9 669272.5 214972.8 436089.4 548284.5 0 0 287968.5 0 0 470079 95036.2 0 0 0 0 0 1211262.5 0 0 622083.8 0 0 793043.2 889537.7 210289.5 276174 1416049.8 1463673.1 0 0 568420 412446 230081.8 0 282071.9 518936.3 0 0 0 0 0 0 616054.3 0 501655.2 0 0 308689.1 1383965.5 1483593.9 0 0 344575.9 250011.3 259639.1 338705.8 0 0 187127.6 174551.8 289956.2 0 310008 0 0 243618.5 0 212191.1 0 0 520568.7 933489.3 893629 238666.4 463723.3 885735.8 806933.2 0 0 0 407138.6 291528.8 753688.2 747470.3 0 227744.3 314056.4 0 714391 0 722537.7 209999.1 0 202308.2 0 435204.9 365515.8 827655.7 0 0 0 0 251314.4 134067.3 0 939119.9 341157 452993.7 0 213999.8 154841.6 0 223352.4 517228.9 0 208817.7 0 0 0 0 1699657.1 1804978.9 348928.1 179070.9 1212854.7 686446.5 0 0 0 0 0 78958.9 0 196808.4 0 106132 164489.6 982246 142960.7 530882.7 0 323844.8 475960.8 0 0 0 0 962253.5 660485.5 0 344410.8 0 946013.8 123903.8 706242.4 0 0 0 0 0 0 0 0 0 0 245032.9 627257.8 0 0 0 959646.6 1596715.4 192215.8 123224.3 946924.6 774385.5 0 650889.9 0 0 0 0 0 247609.9 0 1149495.8 329315.2 121876.4 0 0 1402647.4 0 0 127213.1 578520 0 1090637.9 844705.2 0 0 225008.7 0 0 0 350694.3 0 0 0 0 360428.9 0 307160.4 432122.2 0 0 485683.9 0 830355.6 823491.5 173805.1 0 333.22_192.8 C00869;C08365;C13791;C19418;C19616 2-Oxooctadecanoic acid;2-Oxostearate;Ricinoleic acid;(9Z)-(12R)-Hydroxyoctadecenoic acid;12-Hydroxy-9-octadecenoic acid;12-Hydroxy-cis-9-octadecenoic acid;(6R7S)-67-Epoxyoctadecanoic acid;6R7S-Epoxy-octadecanoic acid;6R7S-Epoxy-octadecanoate;cis-910-Epoxystearic acid;18-Hydroxyoleate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=WBHHMMIMDMUBKC-XFXZXTDPNA-N;NA;NA;NA 333.22 192.8 2;2;2;2;2 333.2283_201.1 380714.2 308671.4 511955.6 301245.4 270737.6 350804.4 402307.5 311028.5 223708.8 0 673027.8 1546372.7 249229.9 679980.2 251184.8 0 0 0 1431850.1 0 0 0 269138.1 308442.6 1331621.3 313158.6 354017.7 561168.3 482097.9 304540.6 181715.3 521471.7 507831.1 0 497438.3 258311.5 343489.5 1667739.6 0 0 740984.2 715777.2 247654.9 0 0 265699.8 0 0 220625.4 228404.2 538393.9 196676.4 253323.8 247357.5 0 407820.7 204720.9 595388.6 336186.5 0 0 480143.4 803143.2 0 0 294872.9 359979.6 0 0 0 398486.9 0 0 307298.5 316841.4 290378 0 0 0 430779.9 1304572.8 0 0 0 0 1363264.7 1008874.5 0 328024.2 0 1428425.3 1164400.1 597267.2 344614 0 0 0 227570.8 203023.1 173726 1493911.5 266618.7 308147.1 0 0 0 0 0 0 0 0 142704.9 0 0 1385499 0 689749.3 367236.5 0 0 0 804433.1 0 276694.7 0 0 0 0 270168.3 0 0 106235.8 0 166502.4 340392.5 915798 933036.9 0 0 665749.6 256208.9 0 0 459875.2 0 0 387305.5 351977.5 218087.2 327762.8 1946994.2 449030.1 0 390572.1 462066.6 0 0 221679.2 0 575136.8 0 621126.7 892467.3 0 362137.7 203657.5 0 275259.1 618804.2 0 722311.5 0 183277.5 328626 449900.8 319930.8 509469.6 386253.8 0 0 169305.2 0 0 0 0 1128664.6 0 0 680934.4 0 216611.2 439206.3 0 0 0 0 424531.6 476402.2 148625.4 352822.1 421386 440745.3 0 0 0 0 0 0 0 368039.5 0 776112.4 0 0 0 0 0 0 444477 0 0 0 437788.1 403877.1 0 0 406200 643200.9 0 0 0 0 1423078.6 0 0 0 340226.1 0 359249 0 801629.7 0 248747.8 344232 272742.9 292193 0 333.2283_201.1 - - - - - 333.2283 201.1 4 333.2704_258.5 2737125 2081433.6 2563421.6 1766973.4 6296245.7 2906096.9 1488477.6 3222836.5 2688133.4 6015194.7 1793503 1795175.7 2611190.2 2173235.9 2252176.8 1605207.5 1591510.1 3045092.7 490442 5271068.4 4390189.6 1340981.3 888219.9 2662876.5 3925684.1 3811617.7 2437449.7 776729.5 1999546.8 2881940.4 4656460.2 3531124.3 1735037.9 2618236.1 4144479.4 1332289.5 2953129 3342117.4 1621929.4 3784393.7 562799.3 3487445.7 4225616.5 4529816 5485844.1 1647853.7 4514603.4 1332418.2 2852434.8 1580264.3 2436556.2 2093295.2 3477806.1 2666300.6 5118883 1885662.5 5800153.2 5153354.5 2092467.1 2329154.7 3354573 3186032.4 1576781 2500405.2 2275344.2 4144783.3 1548362.4 2318477.8 3041544.2 3654177.8 2983142 5061877.9 1533452.2 2080705.2 4569332.1 3766954.6 390811.1 1312945.8 2991191.2 3106650.4 0 2017399.8 4287177.4 1574878.4 1903766.5 974274.4 2184640.6 2660386.4 3109198.6 1678723.4 1725920.7 1810153.6 1894158 1867666.8 2662563.7 1839927.2 6887449.7 1292318.2 2428515 1719061.2 452397.3 1896064.9 2147828.4 1749609.4 6346444.2 1883367.6 4101087.6 2993522.8 2410352.3 4964893.7 2241160.3 2541792 2645469.7 1528742.6 5985787.5 1627204.9 3345149.3 3926775.3 5125139.9 2055275.3 688678.8 2510053.5 2936711.1 2693484.1 2226655.6 4159554.4 2558841.1 1972311.2 2033740.5 3002414.8 1186109.2 2168484.6 5927500.3 3853754.6 2701533 1822073 3084523.2 1332446.2 3182343 2966180.3 3047911.1 2653865.3 905939 1267355 5126105.6 1300302.7 0 2335143.1 2399165 0 593914 701613.9 1985953.2 1633404.1 4580175.5 2663752.7 1694941 3497635.6 2614205.3 3627821.6 2177121.9 2538685.6 2564385.2 4516380.1 0 5707431.2 2829044.1 3620113.8 1416672 1712819.6 2096681 1167400.7 1666646.5 2317779 3349290.7 2454573.9 1587703 2091986.3 5356821.9 2840841.4 2085733.5 1764657.9 2693675 3320384.8 5732967.8 3148599.5 3123912.6 1771147.1 2725468.2 4444508.7 1210634.3 2381656.9 3077393.4 7097184.1 3243666.2 1772452.2 2197460.2 1023826.1 0 3170726.7 2387400.6 3196469.7 3938893.7 1519598.4 1523569.7 3512222 3368442.5 1946971.5 2305636.8 1558843.5 1390434.6 1697255.1 1983449.8 2648980.4 2473128.5 2349221.9 7089430.3 1146536.9 1707745.1 2752070.9 6303022.4 4830645.5 1724530.7 3067040 3799050.5 5174786 1577221.5 1604461.4 3301617.2 1760024 2544106.1 2751495.5 2337654.3 5247464.2 0 2040414.6 0 4398553.1 1223244.4 2299844.3 861650.9 2618566.6 2195452.3 2322816.9 2992399.9 3086130.5 1805064.9 333.2704_258.5 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M_[+1];M_[+1] Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 333.2704 258.5 2;2 333.2792_274.2 9475474.6 9090348.5 10008391.1 11916470.1 12453751.1 6222302.4 6187933.1 7354007.7 7940020.5 22250725.5 7613378.6 7355223.2 7536171.1 4814013 7323442.8 12178656.5 12251665.9 17189947.3 15447761.6 17776832.6 18993932.6 5121873.6 4599504.9 12706789.2 8313689 12187621.7 12002468.2 9851146.4 6024244.1 13483579.8 11410399.5 10002952.1 12547576.7 12741739.7 8899992.9 9424159.3 19787926.9 8706356.7 5545717.5 16585671.5 1386461.6 10167308.6 13661682.4 18047745.4 15779136.8 6512713.7 15765956.5 8586358.3 9840140 12543018.7 14449965.6 13154321.6 14088379.9 14400195.8 10573643.1 6948214.7 20570541.1 16582764.7 8997567.4 6028726.6 9604485.4 16315676.3 6101388.4 11998167 10019512.3 16563707.5 4463227 7632203.6 13169208.2 10966540.6 13460749.4 11474466.9 5019070.3 9299836.3 14031812.6 12263244.4 3984901.7 6097352.9 15063110.9 14817355.1 12593714.7 9810963.8 11904561.7 11144448.9 5377244.9 3603592.6 7485190 7837632.8 6047755.3 8412417.2 6471304.8 7394385.9 6810100.2 5224938.3 15174148.1 14508596.4 22876660.9 13463254.4 13592531.6 15953938.1 13204826.2 11676937.6 10725247.4 5109925.7 21324830.5 11749864.1 14337937.4 10047297 16858631.8 14996389.8 9239997.4 11254141.4 14716047.5 6103114.4 18878770.5 4431532.6 15633793.5 13288080.3 14800879.2 9830004.9 2433091.6 20212450.2 11702615.2 10588529.7 11520551.8 17336001 7994408.4 8888253.7 12399966.5 9765407.1 4669624.5 14324601.1 15121203.2 12437658.6 7954089.9 7338457.7 10620848.8 2755674.1 8749049.4 14237584.9 6864057.7 8608476.9 2943185.6 3638977.7 9631356.8 12777140.1 14081285.5 11656641.7 9694834.4 11842654.5 11556911 14029482.8 6399873.1 4622444.5 13865079.2 9223401.7 8185526.3 9679984.9 7894986.9 10839935.3 5867447.6 6356585.9 9395286.7 15015937.8 12941267.7 18209641.3 10730773.6 14012955.8 5301168.3 7862003.8 10716539.2 3729889.3 7123576.7 13765201.4 13519944 9713200.5 16532268 6917569.9 15534893.6 7327144.1 6518344.9 7816319.1 10732869.4 17955367.6 17116263.4 5982231 14086253.3 5833211.1 7032425.1 15153303.5 3655037.7 6638289 13834717.4 19094333 15145071 6814439.7 18006881.1 18450638.7 13926773.5 12664551.7 10838742.2 11904577 13503042.8 17876636.4 6748151.9 9951945.7 13943490.4 7641206.7 7155801 5619955.5 4815772.5 5929126.7 11822864.9 7752666.9 10314856.3 6477428.2 20585577.8 14310784.9 5606859.2 8405327.1 18883060.1 11552185.9 13081370.5 12996338.8 16993790 16381953.4 11873779.9 7948837.9 14336063.8 7631571.3 15987776.6 10978303.8 5651864.9 14040483.8 0 6462810.4 2949528.2 20641419.8 10058256.6 9424939.5 2982385.6 13008830.1 10829235 10846008.6 9707530.9 11842187.6 8154842.9 333.2792_274.2 C16534 131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid M-H Unique NA 333.2792 274.2 3 333.4399_22.2 431701 0 664116.5 571264 832498.1 2606872.2 988352.4 235961.2 2146418 792055.9 228585.5 189537.2 1315409.4 961107.2 1402510.9 3079049.7 193017.2 423960.1 1812393.5 1445251.3 740684.7 303537.8 2908696.1 213296.4 261123.8 222906.3 282602.8 1059063.8 904797.9 268584.6 238390.4 234909.4 1768028 1142569.4 194698.8 1730651.4 1284954.7 188622.2 1586790.9 979252.9 1441283.9 985484.1 1643884.9 187875.6 1913638.6 789376.8 195849.7 177042.8 209950.4 180841.3 0 0 0 0 906498.8 1594065.6 0 38498.5 87536.5 1477403.1 0 123729.7 4048.6 581663 29410.5 1014023.1 1322356.7 623020 1532667.8 59881.5 2311125.3 64032.9 112001.4 1239194.8 0 0 76316.8 1088686.9 795290 37067.6 1098195.4 0 683949 2208709.7 2366815.5 867413.6 818189.1 1817519.8 1304174.5 1424365.3 2167356.2 2280518.1 23089.4 1211767.2 823709.8 1290371.2 772539.5 0 0 0 0 0 0 1988111.3 198903 166459.8 223348.2 992199.4 181745.8 988563.2 902805.7 536616.3 663857.2 3190388.2 1152007 744252.9 219495.4 204234.7 1926350.8 2424165.3 947483 1340774 209393.6 0 232816 1979525.2 903812.5 1591764.2 208357.8 223521.3 1794557 2164269.4 175302.6 203362.9 256773.6 932750.6 921886.7 0 172904.1 1139823.8 170960.9 1023287.8 1784679 1526550.2 219370.9 171163.7 0 0 0 68444.3 0 447196.9 1079106.9 393041.5 0 1786123.6 1122423.2 991426.7 1343626.6 234831.3 1159198 0 1209257.2 2076901.5 576966.2 0 2161697.6 0 998965.7 1121781 885432 489109.8 475831.5 1996345.9 746402.6 1314282.9 2052325.9 333714.2 1292976.3 1731584.2 425185.5 2294347.3 819044.6 0 757318.3 600009.5 0 2212404.6 0 1923161.9 1282868.4 656815.4 991981.3 852914.3 614077.5 2209362.8 1986932.5 0 0 0 0 0 290362.4 1104326.6 929189.1 1423307.2 2468357.9 220546 249615.5 225323.6 200712.8 1209239.3 2510968 650709.1 983086.4 1124291.5 706380.4 171885.5 248068.7 248456 211974.9 185835.9 0 0 248582.7 528150.1 1242970.2 900188.3 1105865.3 256601.7 226783.7 1764870.9 1573239.4 321756.5 0 1086431 1251695.9 2069903.9 279135 262715.2 1437798 299966.6 3401231.9 765536.6 1331980.7 0 1291105.3 333.4399_22.2 - - - - - 333.4399 22.2 4 333.4764_19 1118391.4 0 76203.2 144863 0 613839.1 0 0 0 0 1826932.1 142251 0 0 0 0 137313.6 123698.6 0 500441.1 0 0 0 0 0 0 540688.3 0 441846.8 0 0 0 0 0 261686.2 0 0 0 138269.9 0 0 0 0 368142.1 0 115952.1 1118980.8 123835.9 342038 97911.7 0 0 0 0 0 0 654849.1 28580.5 60241.7 76841 782947.8 79292.8 458883.2 1053515.4 883666.2 63607.6 68401.4 102742.5 148411.5 1119421.9 127781.3 0 0 0 0 0 89765.1 0 27308.2 454796.1 0 739801.7 585567.1 819432.2 0 43034.6 0 0 104991.3 0 0 0 0 0 0 0 1518051.1 0 0 0 0 0 0 0 810866.9 55985.7 83741.1 0 1717478.9 69830.3 125299.9 0 233161.3 0 236582.5 0 0 0 0 0 97817.8 317523.8 0 91497.8 0 827742.7 0 0 0 444133.9 450964.9 0 410707 0 0 251614.7 0 0 681971.3 448780.9 57530.7 0 0 0 0 646565.5 0 0 0 434359.4 84386.3 0 0 0 81407.1 0 0 0 0 125042 0 316688.2 0 1078395.3 0 1369675.3 0 0 0 0 0 0 112221.9 0 0 0 0 0 0 139966.6 0 0 0 0 1147010.2 0 0 0 0 0 0 114849.4 0 0 0 0 0 0 0 0 0 0 192020.3 828888.2 101039.3 0 140282.1 120401.5 0 0 101033 757123.7 168535.6 215659.1 485570.1 144613.2 107236.4 156323.4 1174679.7 1431575.7 0 129022.5 0 0 170706 0 0 179033.3 178833.3 1084624.2 215500.8 0 195272 0 0 0 178713.6 1106749.7 221653.2 931437.1 214868.1 0 0 1010644.9 0 160533.5 0 333.4764_19 - - - - - 333.4764 19 4 333.8737_135.6 145860.4 0 0 0 164443.3 152962.1 232063.2 102018.3 278551.2 243245.4 169773.2 194552.3 281756.2 197432.8 219585.5 198046.8 220028.8 177917.2 325149.9 292716.6 252739.4 377366.1 225465 303914.8 249546.7 0 0 0 241437.2 251616.9 231331.9 330368.3 132579.8 306307.8 283693.9 381939.2 291421.1 198578.2 378376.5 365025.2 388752.9 91837.8 354108.3 311115.7 184748 367118.3 391136.3 296425.7 0 0 0 0 0 0 159850.3 250115.3 247290.6 138466.2 163477.6 287918.2 414883.8 337446.5 317238.3 74005 180505.5 252680.5 249573.9 367426.8 404071.3 299142.6 254790.8 214948.4 360783.2 272942.9 0 0 261720.2 214675.6 223017.1 310388.1 328135.7 331829.2 279831.2 356089.3 263837.2 290071.1 0 126966.6 263088.7 179817.1 198182.8 166852.3 0 88505.9 349533 329134.9 229737.6 0 0 0 0 0 0 0 227227.8 172539.7 383785.3 319731.9 308904.4 442606.2 0 211335.5 160971 335744 381315.6 215593.8 224081.7 169239 212141.2 197118.6 339464.2 448067.7 224780.8 0 169771.5 210722.6 230172.1 308842.8 299468.1 0 251837 281330.1 278213.4 253542.1 162646.1 175584.9 150425.5 0 372512.7 223558.4 268712.5 280565.4 258129.6 251658.3 200946.3 324929.4 0 89544.5 0 0 0 0 0 308388.2 231516.7 265957.7 261934.3 320615.6 153076.7 159458.7 237820.7 268266.3 187761.7 200783.3 355277.2 265811.4 294814.9 0 300317.6 218689.3 251252.8 156343.9 184056.7 0 0 0 66572.8 365400.6 335494.4 370278.1 179712.5 0 233655.7 170655.1 0 0 0 364678.5 274037.3 252765.6 187701.6 282245.3 164576.1 0 392416.8 426809.1 0 0 0 0 0 0 324219 199817 226261.7 428629 226049.1 186941.9 167555.6 418487.5 272419.8 381365.4 268590.5 290005.8 163124.9 302506.6 319314.4 260261.8 162838.4 386117.2 229080.2 0 0 0 319532.3 85896.2 266796 139847.6 285809.1 254270 185069 0 173683.3 282700.8 0 289732.3 0 0 199509.7 0 272984.2 0 0 0 0 0 0 333.8737_135.6 - - - - - 333.8737 135.6 4 333.9568_19.4 368196.3 1083794 608487.9 100076.8 671849.1 213542 342968 320284 283008.3 304148.2 300776.1 217894.4 273612.1 216440.4 1250222 282352 266419.7 222891.7 295859.3 242378.6 288190.3 214337.2 226457.2 315494.8 203147.1 153662.5 169771.8 856167.4 200550.2 205583.8 206322.4 198915.6 269945.4 247705.3 260716.8 200831.2 223255.1 261044.8 337611.9 375188.1 208086.1 326374 209048.7 172944.6 382476.9 259560.6 188547.9 158536 204768.1 146111.7 1748693.4 0 0 0 257623.8 241374.1 285984.4 259018.3 288228.3 358132.8 301751.3 246433.4 246261 578511.3 289231.4 277161.3 254411.8 302447.2 338575.8 251852.9 271502.9 274096.6 268809.2 255953.6 0 0 345161.5 293880.5 257303.2 249738.9 270235.5 266183.4 1070903.5 313654.5 313317.7 282510.1 292480.9 242111.2 257764.6 287986.2 247859.8 236944 247123.8 239458.1 258266.4 249218.9 268516.9 2190419.2 0 0 0 0 0 200880.5 245609 218001.6 373375.3 201105.7 208298.4 279943.8 350875.5 287053 197607.2 201076.3 230474.4 172279.1 414488.6 691201.7 254115 237815.4 538846 356190.2 312845.7 0 346700.1 275674.3 331722 312634.8 278358 310437.6 340115 284559 263573.5 674960.1 252277.7 355910.1 509597 0 220069.4 163051 320186 250641.4 1316557.1 204370.7 329792.8 324242.4 0 0 0 63094.2 0 208211.9 320610.8 183713.6 224914.9 1185957.5 260627.5 353279.4 110624.8 336586.7 1295888.7 252422.7 239436.9 295757.9 296449.2 878100.1 179024 245978.8 223284.4 374849.6 156622.8 257944.6 377976.7 202029 162503.4 210405.1 249822.7 214699.6 271217.8 267653.2 344057.9 235832.9 218356.5 219578.9 180360.3 338661.6 292750 270320.6 121954.9 316356.8 257302.9 303743.8 1122056.6 314565.5 222231.8 196186 1286050.5 51825.3 0 0 0 0 0 397177.6 0 341386.7 225877.8 155651.7 54029 273289.5 202923.1 296604.7 234329.6 246652.6 271116.8 326500.6 199384 189347.9 309909.2 385902.6 223134.5 331708.3 0 0 338645.1 232657.1 220959.6 290051.1 289511.5 352695 205063.6 203865.8 231770.4 323980.8 0 253812.3 276059.4 214101 280434.8 345690 834289.9 341589.7 1597980.6 1167278.2 185707.3 0 276149.8 333.9568_19.4 - - - - - 333.9568 19.4 4 334.0491_25.3 2504693.3 2505263.4 2236110 2850099.2 4992376.4 5167423.7 2584301.6 4817376.9 4484279.4 5488197.3 2999611.3 5143980.2 4300038.7 5212979.1 3231767.1 2877763.6 4337752.3 5759572.9 4438871.4 4349617.9 5369265 5512782.8 2595647.3 3402566.8 3576804.8 2292997.5 2420755.7 3683507.1 6310360.7 3726123.5 5140896.9 5795750.2 3480747.7 4437740.9 4012805.8 3253954.6 3326735.8 3012939.1 4776752.9 5283628.1 5753460.3 5305464.7 4557432.3 3723018.6 6432689 4998431 3746576.3 5228710.2 2894164.9 2825167.1 2707142.6 2904275.9 2640468.2 2494898 5174314.6 3965330.2 4278440.4 5261052.1 2815127.1 4824842.3 7168964.1 6123166.6 3345308.3 4587054.4 7068172.5 4687347.7 3931576.3 3935021.7 3550700.8 3409290.8 6873261.4 4429680.6 4126224.7 3085934.2 2578460.9 2835897.1 3175847.4 4490342.4 3790879.5 4191886.6 3682348.6 3664772.6 4863624 3988881.1 4991373.3 4756059.7 4902103.6 4916927.8 5286907.5 3153200.4 3139397.3 2912244.2 3782102.4 2590343.6 4930113.7 3442434 5399628.7 2677288.6 3335399.2 2776914 2870029.8 3115240.4 3003174.5 3434553 4710010.1 3508877 5189854.1 5023537.5 3504186.2 5576558.2 4874205.4 5501866.2 4981527.1 3763959 4220889.2 5131702.4 3537604.9 4992085.7 4861051.2 2911667.9 4450688.1 6408487.7 5203844.6 3012014.9 5517484.8 4940900.8 4518790.9 4615531.7 3336352.7 5054686.4 3743939.7 5051294.7 5037576 5850052.3 3880329.5 3420759.7 4875701.6 1524944.7 2987297.9 3101788 4728049.7 4659495.5 3726840 3322183.6 5159309.8 4175471.7 2706462.3 2665210.7 2103664.2 3127422.6 2387649.2 2860683.4 5219965.7 5607314.3 2418710.9 4204468.2 2983408 4769603.2 4332992.7 4863815 5445198.1 5547889.1 2836280.9 3426405 4800292.2 5025036.5 3522445.5 4029214 4429779.3 2254063.3 2721125.6 3263408.9 4638627.9 2790076 2729052.6 2293297.8 3548724 4282857 5865171.7 4316873.3 4771088.5 4457987.8 3853135 3231689.9 6342872.4 5422922.5 4137300.6 3494434.5 5639261.3 5156169.6 4682012.8 5299840.8 5805092.3 5878854.9 4869523.2 4005987.8 1682982.3 3056480.7 2753998.1 3247687.6 2764861 2757640.3 4395275.5 2538250.9 5660161.6 4197302.6 4190134 4683749.3 4250910.9 3088196.2 2874550.2 3538225.4 4459925.1 3818222.1 6037410.2 3165590 4617880.2 3718737.4 4547810.9 6587190.7 4353504.9 6220141.3 2596607.2 2786297.3 3404314.5 6887702.4 4583811.1 4737429.2 3478217.9 4611359 4964525 4363165.4 3508106.6 3110175.7 2472200.7 3428212.9 3256310.5 6171590.8 2966073.6 5491134.4 4676341 5955678.9 3146837.7 3116128.6 2828385.9 3767039.4 3819863 334.0491_25.3 C03492;C08472;C16628;C16629;C18466 D-4-Phosphopantothenate;(R)-4-Phosphopantothenate;Avenanthramide A;Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=XHFVGHPGDLDEQO-UHFFFAOYSA-N;InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N;NA;NA;NA 334.0491 25.3 4;4;4;4;4 334.2061_160.1 103963.3 414759.7 298336.5 255326.5 166450.7 139653.8 128138.8 144813.7 122231.4 255295.9 2457218 132165.5 159411.7 130446.2 179733.9 105589.6 122672.1 196569.8 293587.7 175463.3 142804.4 160930.2 130204.6 548743.4 151697.3 286144.7 267983.3 297081.9 136040.8 1817931.1 137092.8 133660.6 870200.3 117021.9 204680.8 910857.8 429612.8 153197.3 169113.6 233647.1 108938.1 132939.4 166942.3 168767.9 283577.6 181203.9 111874.2 148059 291291.4 299146.3 581756.8 1372689.3 894267.3 1028146.3 318179 360812.2 105576.6 145555.6 161057.4 97915.3 163111.7 510953.7 374303.6 259255.5 205398.6 189744.1 27910.7 134434.7 99319.6 130665.6 275585.5 209922.6 56579.4 0 977473.2 890164.5 99394 58942.2 269040.8 79155.9 121453.6 36830.3 136568.4 125185.2 82974.3 23161.9 74820.9 176112.6 1740.8 84937.4 153635.7 99558.6 15981.4 0 111247.2 233976.3 231940.8 908147.4 603446 1539120.5 867700.1 398588.4 482190.9 106032 26670 0 282308.7 112689.5 6938.7 97073.7 117891.5 2096 240844.5 1483.9 661251.9 53147.2 1340360.5 1310494.6 182270.4 23758.3 67264.2 1121493.1 157012.4 1015266.5 122822.2 173240.6 0 161339.3 117988.2 56551.1 191309.5 151743.1 192963.7 37897.4 165883.1 269488.8 135225.2 0 22510.8 98015.3 94176.1 188154 127634.6 3610.4 124458.4 146843.7 1327807.2 887497.6 667405.9 976919.6 663010.8 523328 95260.7 1394580.7 249599.1 38128.5 7728.2 421720 75979.4 102874.8 91096 168707.1 220907.9 0 1817295.9 225670.3 55656.9 124129.5 550782.8 34619.6 73411.8 11791 26318 448091.3 579094.7 420998.7 218208.1 89160.5 0 17999.2 0 40879.2 152800 0 192957.7 207348.4 264367.6 0 0 48850.9 127587.9 185137.8 200602 214661.8 129924.5 52458.7 992067.5 749472 589105.3 746475.4 882024.1 581528.8 121484.3 49691.8 106233 180147 162499.1 67000.5 334562 253839.4 38132 133744.3 425898.5 194428.7 84066.3 24111.7 166842 55977.8 2062.4 144969.9 65554.5 117365 1089384.8 830105.3 19565 189053.3 379953 140780.8 357719.8 77869.4 50960.4 139928.6 160657.7 215091.2 0 97084.3 102480.4 288664.8 1757666.1 43712.2 83840.2 369015.7 88759 671594.8 672393.7 973831.6 0 334.2061_160.1 C06693 Monensin;Monensin A M-2H Unique NA 334.2061 160.1 4 334.2387_165.7 0 0 0 143688.4 77561.8 116645.1 209120.7 0 138487.6 0 100540.2 0 0 0 158479.3 0 0 88194.9 103920.9 0 0 125041.2 152474.7 126597.9 0 0 0 0 102974.9 256517.7 0 88305.7 125901.6 0 1318180.9 97154.9 149490 0 567598.6 0 126884 0 318465.7 109109.9 0 106807.1 0 108695 0 0 0 0 315654.7 41022.5 0 0 0 0 56451.7 0 0 824421.6 757523.7 0 0 0 24589.6 0 67219.7 0 65897 0 0 273857.8 0 0 0 0 0 0 63580 0 162481 0 0 0 0 0 0 0 0 0 0 0 0 68403 0 0 77829.4 0 0 0 0 0 0 0 229330.8 0 87644 0 86263.5 0 0 0 77426.9 1072486.2 185202.3 101670.3 0 0 0 178875.5 195752.1 0 0 0 0 114976.3 383512.2 0 48988.8 90659.7 61360 95574.2 0 0 123955 0 0 103820.5 199374.1 0 0 0 0 0 0 0 0 0 0 0 6657.6 0 0 0 0 0 28577.1 0 0 69465 0 0 0 305823.3 0 0 0 0 0 0 0 495773.1 0 0 259900 0 0 0 0 0 0 0 0 0 0 173654.9 0 0 0 251419.3 0 0 0 0 0 0 0 0 0 675393.6 0 0 0 0 0 0 85024 0 0 18332.5 0 0 0 0 407823.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330465.8 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2387_165.7 C07055 Isopropamide M-H2O-H Unique InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O 334.2387 165.7 4 334.2831_277.6 2285946.7 2059658 2467409.8 2069469.9 2692980.5 2964932 1622100.3 2014787.6 1117556.3 3982337.3 3259617.8 2015187.6 1265257 1638816 1783583.6 1929519.5 1831146.1 2858803.6 2763349.9 3478873 3894944.1 1819150.7 929837.8 2608420.9 1967511.1 2108777.1 2175911.9 1445255.6 5205052.9 2933356.9 2582649.7 1989379.7 2075730.1 2448175.3 2081405 961923.6 3369746.8 2200543.8 2120858.9 3387713.7 0 2209740.9 2657370.6 2626114.4 2873852.6 6263781.1 2358976.6 675229.4 1984541 1778804.1 2919391.8 2182524.7 2050804.5 2278424.2 1961524.7 1782538.4 3629608.1 2751438.6 2063828.8 1541888.6 1873963.7 2382720.3 4230913.9 2536939.8 1179469.5 2470912.4 6899325.1 1795206.2 2419359 2032095 2381539.2 1930207.8 0 1169746.5 2128593.7 2392634.7 2648562.5 1534869.3 2375128 2331131.4 1918865.7 1816437.6 2233944.6 1822866.4 3856656.9 4934929.9 1537937.4 1753005.1 2379358.7 4114769.9 3895261 1611818.3 2989344.1 988704.4 2349485.6 1913156.3 3316421.7 1977475.8 1948784.9 2273763 2330448 1732563.2 1852625.9 1633216.8 3785080.6 2518746.1 2996836.7 2052048.1 3660453.5 3338305.5 888514.2 2503719.9 2879937.3 1348560.9 4567777.6 3157396.5 2572079.4 2887636.5 2393857.6 1012806.5 0 3003754.3 2324506.6 1637680.6 1476079.1 3578895.7 2276351.8 1840698.4 1940189.2 1879339 2538809.2 2516173.6 3240249.8 2733630.8 1237131.2 2715842.2 2038091.1 0 1847899.8 3013070.1 1312939 1657232.9 0 6346028.1 1892102.4 2155276.2 2156167.5 1970670.8 1670944 1933262.1 1691577.4 1413978.3 2485659.8 0 3213528.6 1440403.6 1281347.6 1687241.2 3717004.5 1584505.6 4850702.1 5587470.1 1265146.5 2480405.8 2148979.4 3669312.8 2159247.3 2668378.2 0 2949930.4 2099554 0 2161404.4 2013372.2 1935501 1548428.9 2357590 1772521 2911445.6 1348160.7 1726879.4 0 2574539.4 2337001.9 3047372 2908068.4 2454445 4671081.6 1639968 2954981.7 0 3874734.6 2560556 2902919.5 2602703.7 1059948 2633759.8 2480677.5 2290567.7 2134713.4 2025351.7 2025108.2 2432979.8 2772110.6 1524707.9 2062138.5 2271621.3 1500510.6 1502667.3 4249524.4 2252644.1 1992486.9 2021510.5 3340704.6 2115651.6 1817364.4 2834567.7 2234674.1 1435815 1756590.2 2972653.2 2026615.7 1990521 2046744.8 2380776.4 5030872.8 1868868.7 1851350.2 2402715.3 1620621.9 2500375.7 2196708 4821767.6 2145228.1 0 1743348.5 5162885.6 6416966.2 1822841.5 1700145.2 2123972.8 1979878.2 2035314 1889312.8 1947016.9 2100260.5 1997991.3 334.2831_277.6 - - - - - 334.2831 277.6 4 334.4382_26.5 738216.3 159243.9 3023171.4 407491.7 1555601.5 826768 1428897.4 1887869.3 1139989 742051.3 1345813.9 163092.6 2086227.5 1252953.7 2127594.1 2430635.9 1677798.6 754205.2 918111.7 1293549.4 1440139.9 3924493.5 2762122.5 1594954.2 2645198.4 879486.7 144180.8 128181.9 843168.5 2946696 759324.7 1249648.8 2609232.4 2160448.3 177829.3 1755915.2 2627437.2 781315.3 502331 1799810.2 2296291 1783088.5 2390369.4 1363198.3 2153984.9 1001488 1077640.8 731207.6 116767.7 122989.6 233455 0 0 0 2317957.2 2564044.5 225812.6 206073.9 210177.8 324778.3 1476055.8 1311288.3 984287.3 1651118.4 1758232.5 1260169 651432.7 649756.4 210589 275996.5 2467666.8 1373939.2 936062 1341377.1 0 0 1801375.8 696983.4 630319.9 1896958.7 1283639.1 170489.7 1725458.9 1187750.2 1054221.9 339895.7 2796156.2 1125712.2 3760117.1 2891033.9 811094.6 2521314.1 1643255.7 1292969.9 2424373 2223934.7 484449.6 2260269.9 0 0 0 0 1648999.7 1980920.3 4047642.9 80917.2 2141951.9 90134.7 605775.2 2084337.4 1225025.3 625074.3 997704.3 2511421.3 976766.7 85689.2 1696613.3 1389746.5 1638136.4 3073613.1 2236705.6 694123.1 1981911 0 1701445 2594698.6 832283.6 995646.3 1357865.6 961578.9 1267553.5 1375006.4 75046.5 926338.5 2644793.4 2196346.9 692351.3 0 675400.7 1418530.7 49146.7 1485658.2 1527272.8 2159377.3 713089.9 88799.4 0 0 0 2264253 0 1600215.9 1897511.7 1376219.7 1041502.1 2418049 1372740.9 1213525.8 1506985.7 453364.8 1532098.5 2015833.8 1983803.9 1883193.2 2074641.6 1177413.4 2063738.2 1704370.8 1237158.5 1045565.1 1330721.2 1333535.1 1205995.1 2898377.1 0 1739327 2078055.5 238078.2 1535565.4 1279736.4 1619051 1288617.3 1048497.1 1279291.5 577964.8 1422948.1 0 1897450 658604.6 1151065.1 729084.6 746108.7 1217329.7 564624.8 1144821.6 1545803.9 4560518.6 4468967.9 0 0 5725771 0 907870.9 1336155.7 880114.3 1727438.6 1590625.6 1085548.9 2589230.8 1917857.7 1277731.9 398096 452482.1 384676.5 1000489.7 1047170.9 648624.1 1754159.9 1923175.9 1730892.5 1904069.4 397645.5 0 0 1149733.6 816233.2 407181.1 1313724.8 1927895 426570.1 465946 1619029.3 926189 2173852.1 0 1595114.8 2100392.3 2234899.8 964477.8 826604.1 1187823.7 1562816.4 1815655.9 874246.9 1155610.6 475999.4 2798683.8 334.4382_26.5 - - - - - 334.4382 26.5 4 334.7915_22 33557504.6 9081873.7 19302098.2 20476148.9 30401036 31436764 29867786 30293990.7 28692326.3 27771853.7 37899401.4 36751469.8 31928434.4 29333245.2 34022236.5 31677865.5 33204936.5 29239869.2 33591425.6 28527934.8 36708526.8 26976549.4 28561993.3 40724125.7 31146381 18124881.2 18382167.7 23676184.9 36993090.8 35910823.1 36222572 27367836.6 37466362.1 28122228.4 50055480.9 32002454.5 33557295.4 32740262.3 32267781.6 33199305.5 35225878.8 29522758.3 31974411 27702360.5 27098400.4 29433627.3 30483956.8 25572288.4 19078443.9 16441642.8 8768516.8 10348776.5 20480126.9 18158657.5 32448261.9 37215599.3 35973268 33369447 33826841.3 31620187.6 37350080.4 38095388.4 38477844.7 29829509.2 34514172.1 36470176.4 32342858.1 38091815.7 43710591.7 37662008.5 30012623.2 29501834.6 28956304.4 34010736.3 17442487.7 18235533.9 29615005.5 38956888.1 33259585.9 30758312.7 33477099 38358253.6 34121179.9 29701843.1 34283427.7 27698960 31668113.8 26914909.1 30055585.7 25446205.4 34848687.9 27141261.3 21988760.1 30790681.8 29410772.3 26493012.9 28532327.6 16787242.8 16199503.1 9184378.7 12603434.4 18278936.8 17253981.2 34074141.4 35587204.5 33947193.5 35028591.6 29843670.7 35609401.5 33376069.8 36603903.1 31149563.5 36169780.2 28741004.6 33911089.4 33747611.3 38979696.9 31881879.2 32647444.7 27286362.8 29633455.2 41037373.2 29413624.9 19899851.5 34060336.9 30118969.3 41113616.9 31063647.7 31700325.2 29788280.7 30781812.5 30718145.5 31075034.7 29350776 29307232.9 33123264.8 28164186.7 17519452 31949427.5 28352944.4 32031977.3 30878965.2 27228522.3 26741057.7 33935136.3 43247352.3 25296438 29554291.4 14100208.6 10892434.7 20502368.1 11981512.4 30688745 27651178.8 45754383.1 30572559.1 30086724.9 26482158.4 23998695.9 31215636.9 25955176.1 29663953.9 31629782.9 35787548 40671724.2 52679978 27881618.1 30096255.4 36576967.3 35505394.8 28554727.5 34872241.8 32843544.5 23518301.2 13956062.2 34428498.4 34340080.2 33880976.8 30426349.8 33543029.6 35846389.4 29349694.7 30583828.5 31062513.4 25035286.4 29131139.9 32237889.1 25755961.2 34159700 33112888.1 27761252.9 30593909.4 25593385.8 27068667.6 31454360.1 28731928.4 27599878.6 26309233.4 10674517.9 9182903.3 17275716.8 16549123.9 35955576.2 37948319 34179059.3 34762475.2 35384179.3 37551559.8 35470826.2 39060881.6 35361524.2 36240455.8 32294438.5 34683087.3 33883702.6 35786472.4 32582071.9 33176369.1 31062843.8 35383095.5 30510340.7 33142794.7 19066699.5 17277059.6 34368878 29931728.6 37457316.4 34063933.6 28373133.7 34462970.2 33206967.4 21847608 28107747 29885834.2 0 27163488.9 30051163.8 28618912.3 31994404.2 32135110.8 29634288.8 29035682.1 26639102.8 16337491.3 15493788.4 10333483.5 28117908 334.7915_22 - - - - - 334.7915 22 4 334.8066_23.5 0 0 0 0 28337282.8 34162332.7 13855589.7 26751387.4 0 10912118.4 18080937.9 0 0 0 0 0 34171652.2 0 0 31370251.5 0 0 0 0 35354139.2 0 0 24800438.3 37788456.9 0 30284390.8 30005917.6 0 0 0 0 0 34929205.4 0 0 0 0 0 0 0 34206417.2 0 0 0 0 0 0 0 0 29325595.6 0 36064482.1 20044494.5 0 19329794.8 37051154.9 39037653.9 37467573.6 0 37444418.4 39707330.3 7879452.8 35328216.5 26959359.5 11122300.7 33036035.7 30615271.4 0 0 0 0 0 0 34162644.8 33043358.4 0 41278634.1 38368921.1 32621430.5 0 16704314.3 0 29668120.6 28996575.1 17138477.7 0 26891432.7 20028988.9 31303443.2 29869295.4 27409008.9 18412220.5 0 0 0 0 0 0 0 0 0 26821368.2 0 22552060.8 35954465 39295900.9 0 21520136.5 0 38762516.1 33762768.2 0 16582411.8 32322405.8 0 30177927.8 0 0 0 36736349.8 0 0 0 0 30537617.6 17753229.8 0 0 34669467.7 31443109.3 0 31881606.8 0 0 17481840.5 33163277.6 0 28635781.6 3282516.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36356403.5 0 0 0 0 0 0 0 0 0 0 30714754.5 0 0 0 0 0 0 14022303.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36825141 0 0 38956541.4 0 0 0 35478359.2 15241764.8 0 17890245.3 17424358.4 0 0 0 0 0 35425379.9 0 0 0 0 19043571 0 30678849.5 0 0 0 0 0 0 0 0 0 0 32672487.9 30090336.9 0 0 0 0 0 0 334.8066_23.5 - - - - - 334.8066 23.5 4 334.8233_33.4 19126820.1 0 0 0 0 0 13688964.4 0 0 0 0 0 14525356.4 10081336.4 0 26958404.2 0 0 0 14350102.5 0 0 0 0 16168213 0 0 0 762376.9 17090376.1 13405767.5 0 0 0 0 0 0 13931841.3 0 0 0 0 0 12956314.2 0 0 0 0 0 0 0 0 0 0 2392196.8 37990699.4 1647551.9 1970686.5 4101474.3 5729703.6 3848549 5823734.3 3757724.8 12365618.7 5020475 3842724.2 3833509.3 14259879.8 5451872.6 6182411.6 3465721.8 12160142.8 11723364.7 27223364.9 0 0 0 22999414.2 2424897.6 5667491.2 2572436.4 6800358 4618904.3 15874932.1 22970685 2944552.5 22180580.1 12127104.4 4022617.4 2068527.7 23315709.8 10857566.3 0 18261486.1 1897299.4 2005914.4 0 0 0 0 0 0 0 14688604.8 2217853.7 14448171.4 0 8341221.7 14673951.2 3025961.2 10394214.7 1877323.3 18522427.1 18302167.5 2019412.8 0 0 0 0 24905727 0 735180.3 0 0 0 0 0 0 14611998.7 907181.5 13438854 167438.7 30336566.2 0 1059668.2 0 672882.1 0 859360.2 8720470.8 0 26513005.5 7534198.9 640521.7 15290688.6 14051558.3 0 0 0 0 0 4704759.9 0 0 34676721.7 0 0 4806333.4 0 0 4632926.1 0 0 0 0 6981159 0 0 0 5450611.8 5939217.6 0 0 0 0 0 6858280.6 7897994.3 6577919.1 0 6502148.1 0 0 0 0 0 0 0 7871422.2 0 5486545.4 0 20552100.5 0 6523985.5 6016892.7 0 0 0 0 0 0 4928981.7 5172341.9 0 21430899.5 6831728.8 7212121.1 0 0 0 0 22137467.3 7794648.3 0 27502708.8 4876771.4 0 4458198.2 3539960.8 4117345.4 6721717.7 0 0 7274809.8 6083493.2 0 5902451.2 17092302.2 4229179.1 0 12749029.6 0 3540785.3 0 0 17820224.5 4043930.4 2444723.5 0 0 0 0 0 0 0 0 334.8233_33.4 - - - - - 334.8233 33.4 4 334.8671_48 1407512.5 83120.9 21232.8 114896.9 1595151.3 2648507.2 1316121 2004502.8 1562136.6 1394219.6 1753801.6 1764314.3 2019132.4 1388339.4 1823370.5 1641665.1 1743145.6 1686000.6 1709501.9 1887696.2 1550420.8 1884836.9 1516425.7 2063953.6 2002409.9 176686.5 156448.3 1088538.8 2177437.4 1733688.5 1604871.2 1793622.1 1555539.9 1544581.6 1499873.3 1637961.7 1694856.1 2331213.2 1479163.8 1764417.6 2112375.8 1785487.6 1862680 1178606 1432843.9 2071949.6 1849414.5 1428266.3 182058.3 255224.1 138424.9 264746.4 269238.4 271517.3 1729336.5 1992966.3 1951205.8 1843595.3 2026083.9 3327382.2 1867654.1 2088455.7 1957872.4 1706711.9 1990708.9 2449575.6 1719457.7 1873457.6 1974392.9 2195601.1 1748119.6 1275180.9 1344200.6 1842047.4 407777.9 259679.5 1833527.6 1865123.3 1685063.6 1511374.4 1379359.1 1971815 2288483.9 1469762.9 1646676.3 1399227.8 1379095.4 1664267.9 1517972.5 1238230.4 1498094.6 1065217.4 779370.8 1689620.4 1714503.5 1491589.3 1259670.1 275479.4 366541.5 205854 171348.5 223892.3 251179.3 1856138.9 1664787.3 1301742.9 2148945.9 1688927.9 2719050.3 2153646.8 2254147.9 1627903.2 2097815.4 1673069.2 1962420.6 1783645.3 1532207.1 1647455.9 1810733.7 1542855.3 1521954.3 2159334.2 1571826 326065.7 2012677.6 1656661.9 1608682.5 1869834.9 1419023.3 1895249 1372896 1214878.8 1746400.4 1433925.3 1349996 1408478 1644280.3 221328.2 1841308 1839892.6 1413136.3 1889743.8 1389053.8 1418104.6 1392068 2609107.4 291586.1 334407.4 293259.4 289955.9 419197.6 335548.3 1037739.7 1727352.6 1814425 1625694.1 1726450.7 1180377.7 1141658.4 2228547.7 1203407.4 1216390.5 1711859.6 1979755.5 1752330.2 1943878.5 1764740.3 1532719.9 1554479 1715640.4 1711874.6 1968086.7 1643101.1 330268.3 355448.2 1927451.7 1895184.7 2264493.8 3374885.1 1780463.1 1764881.9 1555360.3 1843001.2 1864009.1 1248765.2 1653366.5 1760388.5 1273873.3 2124422.4 1620171.2 1258967.9 1919451.3 380661.2 1507380.7 1645473 1574448.7 378153.3 424677.9 228415.1 15898.7 222373.2 166073 2053406.8 1895924.7 2013547.2 2081005.1 1542116.2 2293400.7 1958023.9 1483558.2 1925489.9 1909793.6 1421816.9 2367420.8 2039908.6 2282604.3 1859229.2 1676404.4 1763312.6 1945872.3 1453813.4 1681746.8 108666.8 138605.6 1911708.3 1767455.9 1540908.1 1741959.6 1700133.5 1812932.2 1509606.4 728408 1601397.4 1730674.9 800231.3 1512819.3 1424941.2 1596555.8 1001252.9 1505483.9 1878066.8 1622790.1 1186259.5 332061.5 238074.8 0 1474889.9 334.8671_48 C07967;C18451 Bithionol;Tetradifon M-H2O-H;M-H2O-H Multiple NA;NA 334.8671 48 4;4 334.9223_138.9 1148902.5 450895.1 307221.6 424270.6 577227.9 671408.8 655684.7 697950.3 550250.9 671551.8 579600.2 556716.7 715011.4 607036.2 665017.7 525531.1 781619.5 719963.5 711901 711989.1 710113.3 702681.8 668310.5 503694 726292.6 310644.1 458509.4 593694.3 695427.7 630756.7 750037.8 717589.6 707736 772614.9 829776.9 723876.2 683822.9 729453.2 618527.6 340442.5 470463.2 385771.5 489392.1 526141.1 501138.7 471237.9 395742.1 539913.1 295510.9 311628.8 126612.1 228537.5 209285.3 241817.5 472173.9 527341.9 734086.9 757419.1 578230.1 712334.8 668323.9 456639.8 464934.3 689927.8 736571.2 616820 548347 800566.5 511854.2 715892.9 621318.6 719642.9 785687.2 381446.7 338188.3 206866.5 698322.6 623110.6 646595.1 375030 654049 469898.8 626210.6 711201.2 673283.5 624442.8 512475.5 718500.9 575164.4 736090.9 697369.6 754452.5 698745.4 545365.9 752682.7 764247.7 720831.2 279434.6 411846 339476.4 210972.5 234485.4 0 437090.6 476498.1 612998.2 614681.4 632216.4 598968.8 469650.1 598034.2 521429.1 520891.8 523459.1 593895.3 681873.4 625937.7 647129.9 630849.8 487913.6 645988.3 582600.1 565259.1 435562.4 505260.2 471615.7 834808.8 662140.6 667906.4 630748.5 665172.1 638207.9 564791.9 654174.3 711344.6 462895.9 623792.3 1100770.3 679164 659470.4 648252.7 673440.5 673949.3 729808.4 620160.5 544572 401999.5 257701.5 221179.2 187524.7 216186.5 604770.5 634037.4 666400.2 843662.6 778636.5 754797.3 716751.5 768506.7 663664.2 669119.1 713974.4 560031.5 609174.4 619855.3 784956.3 779837.6 692520.7 565122.7 647544.8 811417.6 744686.3 730114.7 434455.3 233329.3 591897.8 674666.2 568339.4 460495.8 685671.4 639599.2 652182.5 462132.7 660470.1 447173.7 694113.4 534100.4 399732.9 649799 297146.3 472940.4 728763.8 748083.4 403447.3 666187.3 696910 116806.5 488751.1 363597.1 303941.3 374034.6 503909.8 592288.1 792697.8 751522.7 786280.4 707616.5 507642.5 432872.6 484588.6 492910.5 534512.4 416892.3 517567.1 531615.7 489514.8 458693.9 591117.2 531837.6 593067.1 453890.2 479209.6 371382.3 347011.7 658587.6 362408.5 598442.9 648214.5 531121.4 578496.7 534064.9 714763.8 632084.9 495459.3 1287874.3 787817.8 756040.3 683321.2 699441.3 777032.1 751765.3 558742.3 802942.4 450991.6 0 0 726881.7 334.9223_138.9 C18407 Tolclofos-methyl M+Cl Unique NA 334.9223 138.9 4 334.9443_23.9 2501170.5 3398966.5 10033141.1 1208246.3 2697610.3 2931290.5 3906137.9 2857193.5 1047893.2 1535405.8 2883714.6 3233559.5 2636164.7 2550749.5 3687884.7 4193195.3 2832759.3 2683143.8 3497719.4 4324245.7 3025965.5 3185845.9 4373231.9 4063986.4 1927134.4 3330419.5 2337348.3 3001412.6 4523352.1 3006918.5 2247724.4 2847197.5 1159134.2 5358740.2 2524415.4 3009188 2231795.8 7271925.5 2424949.9 2037638.6 4098472.9 2964401.7 2908787.9 1982004.8 2722279.7 5747600.6 2627423.3 4883147.5 1751405.2 2396053.5 4195632.7 0 2364825 4332743.3 3851019.9 7193197 3047057.6 3246633.6 2832018.8 3313503.5 2461061.7 2835978.9 5556299.1 2969534.3 5267821.7 4039249.2 2378122.3 3485471.1 4455382.6 4552159.6 3459670 2416676.8 2660746 2984283.4 2735678.8 759278.1 2696371.1 4182069.3 2107528.4 5853142 2137218.4 3156192.2 2174355.1 4445979.2 5037119.3 1397570.2 3350212.5 4731946.1 2954952.1 4485033.3 5517856.1 2199923.9 1359894.2 2965241.8 3301360.2 5891623.6 894145.4 2607982.8 1730079.1 478704.4 2975087.2 3294244.7 3582080.4 3305861.4 4344459.1 3937404.2 1519858.1 527593.8 1807967.9 3844578.4 5297989.5 3756401.6 2448374.6 2576599.4 3444645.2 1382433.2 2474432.2 3050718.2 1010689 3080476.9 3520219.1 2633360.2 2141604 2706233.8 1618667.4 1686258.8 7134313.9 3626787.9 6681949.5 1106009.9 4645985.1 1693189.8 2675529.6 3689500.3 6289148.3 3155870.5 3601773.7 0 2954113.1 2998166.6 3806794.2 2432258.4 4685271.1 1926591.7 2893502.1 5006171.4 3886049.6 6929030.1 0 3656182.5 2480379.6 3507950.6 3949721.2 3787675.1 3874279.3 4360414.7 2259013.1 4688959.2 1990743.2 3461028.5 3627081.5 3408810.7 4668749.3 8283134 1406637 3784029.3 1449118.2 4164742.4 2881582.5 2900031.9 7766074.1 3286842.2 2032812.9 3958261.7 2703301.2 1963529.2 2098686.2 3043245 2815443 3273579.3 1610008.1 1120102.1 4269930.1 1856091.7 3537450.2 5558279.4 2485937.6 1858329.5 1895133.8 2532217.4 2642472.6 4014906.9 945064.3 2452380.2 1608721.4 3998788.7 5305749.8 4217018.1 1518369.6 6447613.4 3894347.4 3827616.8 1684247.7 4754384.2 2865226.4 1784176.8 5096186 2455624 3598806 1733399.9 1468623.3 2324950.2 2030931.3 4693225.5 2678982.8 6037555 2483317.3 4531142.2 2871824.9 2961773.2 4632046.4 3818293.3 4184770.7 6622393.7 5848607.9 2940622.4 3963930.6 1548988.3 3426863.2 3053848.4 4552781.8 2155114.8 2821067.4 3673500.3 0 2878348.3 3152013.8 4713979.9 536025.9 1241448.9 4344597 1406007.9 3613684.9 2537025.4 2519334.2 39906.9 1777209.7 334.9443_23.9 - - - - - 334.9443 23.9 4 334.9554_19.7 922840 0 0 1145305.8 802009.3 765413.4 680947.7 1094089.2 149551.8 951530.3 2532432.7 1257043.4 919984.5 380042.3 1340984.3 92478.4 804671.4 890880.4 97493.3 416186.5 275908.1 89702.5 566654.4 581963.7 759280.8 1082449.4 87552 821456.4 1587902.2 1030863.6 251983.1 1727273.9 102393.5 95437.2 102842.2 907544.7 95904.4 737262.9 1204463.1 127070.5 1683868.8 748825.2 516773.3 590874.2 700072.7 787118.5 145220.8 349940.8 320842.3 178685.1 0 0 0 0 703426 701535.3 364573.9 158368.2 1235851 257293.5 148833.9 1185542 970628.5 1068051.4 146703.4 1438332.2 380643.3 666031.7 494645.5 2531569.8 575646.5 416262 467402.2 588709.6 0 0 0 977430.2 1653608.1 1011943.1 1601867.1 463704.7 555163.9 140528.3 1877260.4 480614.2 397923.8 884232.2 212265.6 962478.6 691227.2 605122.8 443535.6 145383.7 138047.1 129764.6 264178.1 0 0 0 0 0 0 140272.1 594413.1 844682.3 960971.2 987570.4 547168.8 1050559.1 751205.5 1159560 258957.8 880145.1 553884.6 2138958.7 483262.5 731443.4 2162739 837486.4 904203.2 6831.5 712957 0 765098.4 1029268.5 0 308467 910796.2 69442.6 315883.1 695070.8 1073109.1 1779.8 510478.8 616609.7 341578.6 0 745709.3 765149.4 130204 600053.7 2016136.3 403305.2 494433.9 12810.7 0 0 0 1058131.5 1361073.8 1049975.1 557295.7 1250936.7 663783.3 685229.3 555300.2 102862.6 726484.2 112651 356524.6 653443.7 497290.9 667207 599563.5 0 1067891.3 782885.3 131712.5 483036.8 1506339.8 116000.3 432072.3 0 615889.4 1586676.6 516834.4 409368.2 1073264.7 190521.7 879227.5 77737 1150442.5 792102.6 1828728.4 137244.2 89013.9 1335492.1 1425016.2 271874.2 2193383.2 439907.1 87246.6 370350.7 824099.2 1432668 99973.8 33569 125699.4 0 965526.4 0 1274925.6 703279.1 94381.6 233354.9 533749 52436.4 543796 523337.5 755305.8 745148.5 1487300.4 999188.3 143695.6 217553.7 624886.3 361039.8 289248 378570.3 932663.7 604715.1 0 0 495443.1 0 843553 657849.4 725211.8 331278.2 669159.3 1013712.4 857567.9 1571810.1 0 524704.1 1517599.5 1522351.6 1471082 406427.8 223573.1 313007.1 2634446 38952.6 44976 0 406939.4 334.9554_19.7 C00074;C02798;C16849 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate 2M-H;2M-H;2M-H Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;NA 334.9554 19.7 4;4;4 335.0347_22.3 0 4533025.6 4283468.1 6037979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4158927.9 4089607.5 4249307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5761894.1 0 11685269.1 15160370.4 12462608.5 14767917.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10497866.8 9692635.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1513741.2 3899157 10089172.2 12256406.2 6296351.9 5127336.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3525179.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10234840.4 11842434.8 16854774.4 9252341.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10377639.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3522996.7 2347132 5679931.8 10467290.3 5474573.7 4988997.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13341863.3 11698803.2 0 0 0 0 0 0 0 0 0 0 1303768.9 0 0 0 0 0 0 0 0 0 2739064.4 1877187.3 0 335.0347_22.3 C07498;C07590;C11185 Malaoxon;Rofecoxib;Nuarimol M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 335.0347 22.3 2;2;2 335.0495_19 2283251.8 150653340.9 189356324 193758913.1 9557448.4 2967006.1 1119560.1 5956433.2 1611079.5 13719172.7 429081.9 5022636.7 5948286.7 5525298 1531656.3 1141135.7 4042900.5 6891062.5 2915956.9 3460752.4 5168508.8 7272580.2 346903.7 1700032.1 533142.2 65755622.5 0 1937779.3 13332025.6 398930.7 4663962.2 5182172.4 20858.5 2724208.1 5239282.7 226893.4 1429287 105107.9 4546891.1 4060408.7 0 2563005.8 607865.8 1364879.8 9225346.8 1581160.6 1163528 2989628.1 0 111059873.4 92682645.7 144690463.2 167772450 166058669.3 4161928 2715917.2 2514297.5 2565006.3 4049096.3 3524090.5 5870415.8 9559292 2889547.4 3043792.3 4124628.8 3557177.1 2216419.9 2015709.6 5712812.2 4211705.3 3477052.6 1943763.3 2612899.1 1578014.9 153572245.1 161949206.4 1903882.8 4723535.2 5402348.6 2542499.6 4859557.9 2654050.4 5702558.3 848036 2020359 1399628.6 2101530.3 3067638.5 3395937 1774781.3 1210351.7 2205137.2 817486 1032085.2 594049.5 3191268.8 2073105.1 0 0 0 0 189312061.2 0 6304260.5 5942141.1 6259073.4 6134390.2 7003643.1 4510944.4 12943872.3 7501610.9 4609835 10178939.7 9101442.5 7654717.7 8611034.4 5195329.8 6816674.9 4624703.3 4372597.1 5364575 8852132.2 6329276 0 4336761.3 4539867.2 7877230.2 7173954.8 6125586.9 7790166.6 3461591.9 4596379.7 5404443 4484330.5 3562388.6 4345199.7 4755616.9 2477450.3 4586745.6 3845260.1 6525349.3 8581723.8 5384798.5 4121429.5 8851139 6639100.6 192479650.7 207032745.6 0 97063147.8 133638220 0 7533766.9 199645.4 231118.9 0 0 5334408.4 2354391.8 443827.5 963179.3 2302403.8 649853.7 44597.4 576766.3 6150759.5 0 339025.4 3044.9 0 360958 714856.6 855027.1 188064194.5 0 989658.2 3505837 1229836 4261683.7 3277183.1 166638.7 4651266.9 100900.2 1042209.9 2598753.5 1423162.5 1770414.4 865657 7576741.6 0 1438902.2 1652700.9 7473399.9 3438054.6 2178186.1 2405063.5 161917779.6 109873758 142866226.1 158948817.9 195770348 0 10527760.4 5455384.7 3728671.7 6418236 5284283.2 4615103.1 7801530.1 3385704.5 4063311.5 3705686.7 8445169.1 4033664.4 4973009.4 4496878.1 8048648.8 20119289.5 5005161 3330034.4 10246433.3 6530383.6 203339972.2 0 6408792.9 7085207.1 4804576.4 4678465.9 4051229.4 7138214.4 20804322.4 5617244.6 4155451.9 3490933.3 0 3826409.4 4644399.1 5969227.8 2977672 3775654.6 3940830.1 3317789.1 4751800.5 0 0 0 3069067.7 335.0495_19 C14350 22-Bis(4-hydroxyphenyl)hexafluoropropane;Bisphenol AF M-H Unique NA 335.0495 19 2 335.1034_76.7 3623611.1 26617975.1 60913141.2 62011367.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3344444.6 0 0 0 0 0 67567795.3 68899905.9 0 3856927.9 0 0 0 0 0 0 0 4200737.4 0 0 0 3579183.7 0 0 0 0 0 0 0 73176650.8 70405842.5 32795040 29050787.1 70830516.7 71270789.8 0 0 0 1013683.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1308477 0 0 73502190.9 77312481.7 0 0 0 0 0 0 0 0 0 0 0 0 883696.9 0 0 0 1177191.7 0 0 0 1460664.6 65846092.1 64521961.8 30120005.7 27313120.6 63095690.2 61132654.7 0 0 0 4785935 0 0 0 0 0 0 0 0 0 0 0 4153357.2 0 0 4133892.5 0 62348147 0 0 0 0 0 0 0 0 4099340 0 0 0 0 0 0 0 0 4394063.4 0 0 0 0 93871680.8 93657182.8 37080511.5 18848912.9 57524492.1 35779900.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56978542.2 44322141.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93835688.2 90071892 17323794.3 25955237.1 68384425.6 66364442.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72725555.8 71073770.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68706338 65753841.8 25884727.3 0 335.1034_76.7 - - - - - 335.1034 76.7 4 335.1099_66.9 1997243 26480609 62616362.2 63871431.7 872903 1823350.5 2035146.3 758150.6 1680258.7 1889713 3447924.1 1949147.2 1752658.9 818974.9 973778.9 914355.2 936421.5 752475.7 2564682 2512956.7 3270133.7 1639067.6 2286621.6 1137604.6 3133801.9 69785248.5 71141580.8 2178670.9 2127629.5 2123063.7 1448628 872317 3656791.9 1655711.7 1382613.7 3217151.1 1843162.1 1350536.2 2560264.4 1936133.5 1582849 2066478.6 966548 1504576.1 1683703.9 1979066.1 1103024.1 2263796.3 76095469.7 72954554.1 33651714.5 29229419.3 70381884.8 71244915.4 1021291.9 1223795.6 1104638 1117172.8 2228347.3 596686.2 1045231.3 2184050.1 1396899.6 796921 1178588.4 1417800.1 3110301 1046682 2677890.6 5315948 1591690.1 912463.3 588855 691912.6 73049840.6 76855336.1 625798.6 862342.3 451701.3 2153178.2 4322809.9 1087048.1 2534623.8 0 2316091.8 1415689.5 1338045 1406039.2 1111129.7 1432616.4 1478691.1 2350412.3 1014245.6 427192.2 0 3051.4 981340.2 65014352.5 63670419.7 30233037.1 25938378.2 62723498.6 60824739.8 2309980 1654674.3 3702726.6 2813446.2 1481785.9 1946876.2 2672263.5 2099235.2 2108651.8 2249636.7 2692358.5 3002412.9 2385298.1 2678853.5 2445558.2 1425538.3 2377379 1397912.8 2359667.2 1863596.6 62068477.3 2059400 1795899.9 2709509 2298563.2 3224805.7 1323602.8 1742310.5 3397724.1 2949351.5 2084831.9 1786089.5 3198867.8 2327170.8 3077564.1 2189906.2 1728322.1 1899239.7 2598766.8 1391436.5 2230065.4 2188088.8 2591509 95317510.1 95016390.5 36985596.8 25315936.3 63662909.9 41668790.2 1958168.4 1372917.8 3206647.3 1747991.7 620224.9 2473847.4 1247247.7 1522139.9 1409299.1 1839959 2806395.5 2657804.6 1415598.4 3213607.9 2223243.4 2723032.8 2084799.5 793691.2 1901564.8 1085366.9 1336351.4 63121331.3 50227592.7 1075673.3 3415724.7 2032423.9 3413836 3071340 3157847.1 1205584.7 2056142.6 925337.7 2098021.6 1978096.3 2410072.8 1481428.4 3638589.5 1917542.2 956710.3 2371958.5 2192490.6 2001631.5 3344505.2 2141495.8 99201037.1 95068313.3 24166862.2 27263921.8 68573583.2 66625318.7 1073318.8 718805 1782873.7 1039512 1462293.2 1277366.4 1358460.3 2486417.7 682016.1 697911.3 2663125.4 924322 2313874.2 1624405.6 1836821.5 326774.8 1469957.4 1771464 990102.5 1627163.9 72899384.8 70999692.3 841567.3 556420.2 867193 2142397.3 85335.8 1630303.6 294678.9 1323714.3 1252109.4 0 0 1045074.3 1674726.8 473490.2 2053582.4 817204.8 1067732.2 757123.3 303244.4 68874799.7 65621742.2 27115727 900508.8 335.1099_66.9 C15501;C18461 3-Epihydroxymugineic acid;Fenbuconazole M-H;M-H Multiple NA;NA 335.1099 66.9 3;3 335.1451_189.7 171323.6 179664.3 0 116935.4 347900 231891.3 93137.9 113899.4 292712.3 944914.4 875410.1 211062.7 168937.3 175539.9 187509.1 258179.2 284521.8 535980.7 525484 590445 859734.2 555620.3 93482.1 190708.6 420648.3 128778.9 0 453538.7 790686.1 292366.9 0 158061.8 458850.8 231751.4 192262.7 390107.8 392895.7 312495 307080.7 471876.1 104950.5 384088.5 609442 306836 525237.6 165785.2 393733.7 170524.4 140776.4 0 0 0 125764 0 336853.3 783486 385482.8 358592.1 125229.1 447716.1 450612.5 501762.2 938516 199915.7 244098.4 308081.8 172931.3 56571.2 328880 366307.6 476319.4 324984.6 136158.4 358608 156297 0 533545.8 0 366130.1 523526.1 341508.1 227660.7 458178.7 212722.1 255699.6 87930.3 199322.6 98617.5 324895.7 168081.5 769466.9 374673.3 776391.8 123458.8 394946.1 247930.8 698675 0 7947.2 0 0 0 98861.7 199176.1 385290.7 174826.7 419673 321051.3 1060936.7 644155.7 114418.7 481705.8 313169 392575.7 390893.7 313836.2 555520.1 79435.8 402921.4 301185.4 148716.9 714459.3 268814.1 57774.9 434974 523081.3 393656 127318.7 165749.9 196058.6 106686.5 864309.3 344337.8 249973 280392.9 120671.1 307632.2 0 310837.8 389235.2 259434.8 304562.8 117382 0 459072.1 454841 154420.9 0 0 0 58096.8 197350.9 260451 521304.6 509363 271709.2 190910.2 364760.1 261005.9 680693 333027.5 180211.2 189351.4 529929.2 115067.3 730652.7 359572.2 476657.5 540512.3 369048.5 241222.5 109481.6 112567.2 100663 425033.7 0 531001 330637.9 404906.5 285738.6 929885.3 94976.2 162261.1 400456.7 528114.8 269487.9 482362.5 146693.3 12908.7 454162.5 114395.1 241627.4 483044.8 486492.7 709836.3 355644.2 384345.9 0 0 0 130796.8 108390.1 313178.2 395651.2 148234 196150.5 329376 237400.5 0 281859.9 607055.7 918548.6 319057.8 250474.6 248377.4 210161.3 566562.2 197688.1 479048.3 288866.6 280155 299566 289394.5 110273.2 577081.3 198249.7 367914 192845.4 1064384.5 372386.3 301221.2 597552.1 257813.2 932545.9 0 256527.1 148761.6 213511.7 576084.2 385418 289444.9 364118.7 183285.8 120784.2 240642 0 134958.7 335.1451_189.7 C02197;C05285;C05297;C05299;C14587;C14909;C15150;C15200;C15295;C15386;C15406;C16250;C17850;C17851;C18510;C19944 Testolactone;Adrenosterone;19-Oxoandrost-4-ene-317-dione;19-Oxoandrostenedione;2-Methoxyestrone;11alpha-Hydroxyandrosta-14-diene-317-dione;9alpha-Hydroxyandrosta-14-diene-317-dione;14-Hydroxyandrosta-14-diene-317-dione;9beta11beta-Epoxyandrost-4-ene-317-dione;17beta-Hydroxy-3-methoxyestra-135(10)-trien-16-one;16-Oxoestradiol 3-methyl ether;D-Homo-17a-oxaandrosta-46-diene-317-dione;5alpha-Androst-1-ene-31117-trione;MTIC;Biondinin C;Biondinin D;Prallethrin;3-Hydroxy-910-secoandrosta-135(10)-triene-917-dione;Secophenol M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;2M-H;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N;InChIKey=RZRPTBIGEANTGU-IRIMSJTPSA-N;NA;InChIKey=WHEUWNKSCXYKBU-QPWUGHHJSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 335.1451 189.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 335.1531_89.3 0 0 0 0 0 22739.9 0 0 15776.1 174143.6 0 0 0 790368 0 0 0 0 0 12257.6 119740 49592.6 737448 0 0 0 0 0 55301 68466.1 0 165099 982521.5 20398.5 0 0 5377.6 707339.3 0 17401 366940.3 117313.6 0 0 70119.5 4060.6 1904.9 535463.1 0 0 0 0 0 0 104590.7 0 0 104223.4 81905.7 0 1406296.6 0 0 0 0 0 0 0 0 124206.2 0 0 0 102722.9 0 0 0 0 0 207420.6 87965.9 0 0 0 0 0 117930.1 236817.7 155571.7 0 0 0 0 0 0 376455.5 182988 0 0 0 0 0 0 0 0 0 122948.7 0 203620.9 43782.4 197809.1 0 0 0 131992.8 0 229321.9 0 0 50501.9 0 192178.4 0 0 0 135852 510856 0 173047.7 0 0 225149 0 65879.7 0 0 0 0 0 87346.6 59782.6 215512.2 0 0 333690.5 288054.1 297522.7 0 0 0 0 0 152673.5 0 0 0 0 0 0 123798.6 95853.6 84013.9 34303.2 143082.9 0 186773.5 217363.3 0 0 0 109262.8 122341 69824.9 0 0 161156.4 212361.4 0 0 0 176499.1 0 1267722.2 209430.9 249082.2 63641.5 109223.1 208812.3 0 100464.6 0 108862.7 343287.4 171638 271232.3 0 0 0 0 0 0 0 72954.4 0 0 55679.4 338799.5 0 0 0 156375.4 42160.4 81766 0 83382.9 0 508336 67319.5 848677.3 28940.4 172406.2 16091.1 0 1109213.8 68222.1 0 0 0 14013.1 0 219963.1 0 119330.2 10863.3 0 300500.7 0 0 0 35016.4 0 72346.4 407901.2 0 0 0 0 335.1531_89.3 C02915;C07425;C16991;C17567 (S)-cis-N-Methylcanadine;Pergolide;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 335.1531 89.3 4;4;4;4 335.1733_194.2 136980.4 33599.4 190502.7 460656.2 714348.7 799265.6 334200.3 133415.5 1909701.8 1214466.5 550807.7 573989.7 824487.9 828814.9 1099815.3 365296.8 673191.4 983035.6 1166103.6 1709663.7 2066498.7 761034.5 288732.5 0 1196644.8 333994.3 32692.3 247957.8 1077033.2 0 1394636.8 371142.1 1807252 971191.7 927030 580182.9 825180.1 333749.8 303191.4 716163.3 0 1290770 1484927.2 1056587.4 635265.4 1701711.3 954361.9 404716.6 65253.4 0 0 122391.7 277900.9 267325.6 593617 1066404.7 1206973.2 1480201.9 548584.9 2688016.1 1694274.3 1751708.6 476976.5 803860.5 941868.8 1402051.4 365929.8 440348.1 1290258.3 1271246.9 0 1326541.4 747625.7 1513058.1 216630.5 210663.7 32413.9 0 848044.5 917855.4 667933.6 182113.7 513598.5 70278.5 367529.1 75389.9 499728 398533 1510557.8 437603.7 596835.5 201892.6 422925.5 723389.2 560672.8 1128493.2 849511.9 0 0 0 0 0 0 429844.7 854554.1 918966.5 895265 0 1895555.3 2147124.4 656900.8 0 1689378.8 0 1581936.2 360334.2 1636568.7 719026.6 274840.4 848078.2 0 817935.4 526747.9 0 849865.4 0 0 466232.9 362925.7 477376.5 161710.7 0 459937 0 0 299821.3 506983.7 246666.8 249645.1 0 655340.6 322009.3 298751.2 465780.7 223613 169962 0 0 0 0 0 0 411330.2 0 1085160.2 567953.8 504441.9 234689.6 0 723744.3 2020017.8 202011.5 0 663013.3 0 1421471 1212078.3 0 252554.2 443564 256583.7 650148.1 668575.7 0 0 265021.4 0 402535.8 1996331.3 1013846.5 392957.4 0 368659.4 285385.5 0 578823.7 352538.5 1414227.1 1222098.6 505193.7 1124227.1 464592.2 634825.9 0 651599.7 360145.4 0 0 0 0 0 0 438014.9 1373110.1 448033.2 0 906686.6 325025.2 447653.9 224538.6 398296.1 345849.8 0 579687.4 265409 869771.7 1366860.2 766425.9 774844.3 1565296.4 370090.2 1025428.5 0 0 1682131.6 454995 0 480210.7 0 0 0 311525.3 617405.4 296840.1 0 449521.1 0 459880.5 0 477506.1 525675.5 449755.3 2295334.2 0 0 0 0 335.1733_194.2 C09035;C09107;C09244 Apovincamine;Catharanthine;Tabersonine M-H;M-H;M-H Multiple NA;NA;NA 335.1733 194.2 3;3;3 335.1856_150.5 0 25943.6 89338.4 107804.5 0 46767.7 0 27902.9 17251.7 313220 332864 0 0 0 0 0 0 0 8578.9 0 121211.8 44042.3 0 24837.7 44989 0 0 119306.6 42656 244286.8 0 38107.6 165315.3 0 26335.4 0 44374.9 0 27041.9 0 173530.8 0 143549.7 0 91518.2 350747.1 0 92986 0 0 4779.7 69059.3 0 123067.3 135516.2 0 0 80134.3 0 0 406991.5 277572.5 0 0 0 118465.9 108260.7 0 0 53756.7 0 0 0 42418.6 0 147876.2 0 35962.8 0 0 38764.3 0 0 0 12830.4 38102.9 0 0 64597.6 0 0 0 0 0 0 213791 67753.9 0 0 142542.3 130208.6 111116.1 257532.8 0 0 55006.7 0 0 0 0 74373.1 0 0 0 84525.1 0 129078.1 0 0 49402.5 0 15546.6 0 0 0 0 0 0 205184.5 0 0 153835.1 0 148373.8 0 0 0 0 71540.8 0 80465.3 0 0 0 36131.2 115613.9 0 0 75936.8 86903.3 69785.1 0 57581.6 0 51354.8 0 0 0 0 27805.6 195357.7 0 79095.4 0 125519 68576.1 0 0 194777.1 131735.7 0 24492.9 0 0 0 156236.9 79471.7 0 79011 0 95133.3 0 0 0 0 113554.4 48177.2 55639 16183.2 0 63482.7 0 550298.3 0 20249.1 0 0 0 102623.2 306069.4 0 0 0 0 0 0 0 0 0 81384.2 45914.5 204273.7 0 0 0 0 181921.1 0 0 0 83553.3 0 0 0 26594.5 0 91169 226613.3 0 0 0 0 0 0 0 0 14463.7 0 42716.5 0 0 0 15885.1 0 28464.1 32556.7 0 335.1856_150.5 - - - - - 335.1856 150.5 4 335.1862_80.5 0 559986.3 0 0 0 99663.7 0 0 123166 119431.3 134434.7 88511.3 0 79432.6 0 0 0 0 121870.1 0 63242.9 155011 0 144267.3 133456.7 0 0 114563 116118.7 168181.3 0 250058.5 145604.5 0 130474.4 0 143341.3 0 78178.9 0 206591.3 69137.3 73122 0 85433.3 115063.1 0 0 0 0 209397.9 216349 0 328992.2 0 0 0 272.4 0 57778 0 84802.4 0 0 0 76085.6 97491.4 0 304444.8 0 93441.8 0 0 155610.9 0 228209.9 0 184864.2 0 0 236968.2 0 0 0 67735.8 100774.4 0 0 163563.4 150582.2 53522 206307.7 0 0 0 102745 161730.4 57880.2 0 175020.3 226043.3 147737.9 244517.3 0 0 73184.2 0 0 52787.3 59047.5 69796.9 85083.2 116108.6 0 219535.2 0 116824.5 83493 0 225434.9 0 130808.4 0 75353.3 0 232510.4 0 0 188539.9 50216.9 33310 55922.7 0 127926.8 0 65105.2 0 0 320512.2 89552.9 94546.1 0 0 0 202169.1 276716.5 153096.2 0 321765 148441.1 411740.1 0 162698 77356.9 335763.7 0 0 97737.6 110018.7 175194.4 342766.9 51093.1 102184.8 53498.8 144666.3 130218.8 93653.9 51298 191055.1 119337.4 67719 152416.5 0 0 0 124485.7 112149.5 265778.2 29574.6 0 242350.9 0 60393.2 0 0 94303.1 86842.4 182694.9 110105.5 0 100434.4 0 115837.5 95494.1 103619.7 0 0 0 278682.3 166251.4 0 0 61005.5 108120.7 0 94094.5 60647.2 0 0 316611 122248.2 171764.6 202390.3 0 120017.3 0 77499 54757.2 163244.9 0 67392.1 0 0 308727.5 100243.9 0 100641.6 112910.4 0 0 0 0 56351.2 0 110771.7 0 243732.6 0 419219 85246.3 106481.6 0 79297.3 0 336503.8 181173 71645.6 335.1862_80.5 - - - - - 335.1862 80.5 4 335.2205_239 6845913.9 2544572.7 3876564.9 0 6032885.2 5475811.9 2609346.8 1873966.7 5651191.7 11077460.3 0 4160504.3 6504037.9 2109393.4 5645945.1 6013884.7 4329079.9 8183876.8 8237678.1 10737141.1 14263571.9 5041083.6 0 0 6149629.7 0 0 5753906.5 6122856.4 0 8894050.2 3750197.5 0 7921111.7 2798112.3 0 0 6068495.6 1614404.8 6980665.5 0 4221189.3 9145688.7 4750199.7 4572327.7 1434261.9 6989871.5 2663862.7 3391945.7 3886713.6 0 0 6737714.6 0 3666265.5 4100588.4 12959711.6 6770420.3 4464863.3 7904378.8 7300024.3 9189480.1 2782591 3978138.6 6152805.8 7349757.8 241012.4 4900392.7 7270862.7 10238163 0 5573911.1 3063163.9 8521671.2 5758157.5 4240429.3 2020614.9 3316630.5 5261225.2 9195753.9 5791869.5 6377200.5 7445784.7 3211580.1 2392372.1 1271402.1 4804503.7 2219598.5 5740120.4 6538690 1052440.1 0 3039537.4 3485115.4 5658553.5 5332664.7 11286699 3711236.7 0 3033589.4 0 2258416.2 6408790.5 3170687.3 13336954.9 5774442 7748621.4 6548367.7 12397266.9 10682571.4 3894151.1 6140044.3 7108417.4 3835222 9801331.7 3169685.3 6584784.2 6571264.6 7482030.1 4908212.4 1161206.4 5619538.7 4178189.4 0 6709115.9 4170012.4 2612930.8 4210342.2 4320544 4302661.5 894945.4 6646156.8 5417363.8 5586396.2 3169324.2 4723828.6 5700780.9 0 4650429.1 5247319.8 2959942.7 5328891 1882202.6 1299030.4 3431695.3 6120482.5 6783615.8 4572836.8 0 1970541.1 3886291.1 3882787.8 2123414.1 2986516.3 7348921 3447270.2 6979744 4862455.6 5066201.6 6927413.6 3375191.3 751050.8 4180183.4 9855370.6 6967120.9 7109248.2 8240008.3 7610025.9 5687151.2 4505085.7 8218786.7 2458597.2 3843690.7 0 0 0 8642306.8 4624150.3 6852072.7 5477261.8 8121970.1 3028858.4 4967267.1 7174356.7 9963613.5 7500824 5633964.6 3262612.6 1165393.6 7223265.3 341609.2 4326220.4 7128394 9449221.2 4919118.1 37567.9 0 0 0 0 5865636.5 0 8555105.2 8246588 3437221.3 3876053.5 7754138.9 4548926.5 2413024.9 5581522.2 3307871.9 2929094.5 5278182.4 4161211.6 5818511.2 5710379.3 10371114.1 7260174.5 6626293.4 5818992.1 7857452 4635599.1 3377906 0 7653700.9 8528489 4155260.1 2918226.9 5738593.4 1564996.3 10481762.9 4790939.8 3898284.2 7419114.2 0 3549274.5 0 7216156.7 9267114.9 7819601.5 1174720.8 6867023.1 3994370.8 3502173.2 3411176.9 2339784.1 2311515.9 335.2205_239 C14477 33-Difluoro-5alpha-androstan-17beta-yl acetate;33-Difluoroandrostane-17-ol acetate M-H2O-H Unique NA 335.2205 239 4 335.2229_114.8 2919174 42783094.4 43367828.5 46644628.9 2597369.2 2789338.6 3045982.7 3235960 3510652.9 0 166910375.8 2497555.1 0 2541400.9 2671946.5 2545772.6 2730050.3 2666457.5 56681247.7 0 0 0 3102899.5 36579758.4 2992207.5 50471991.7 51730507.2 13923387.2 2823059.7 168724419.6 2524897.3 3284958.5 36563832.6 2567922.8 0 53416804.8 26159476.6 2943895.4 2844687.8 0 3145001.8 2491507.5 0 0 0 2718325.8 2586596.4 2726463.3 46336713.1 46067690.1 57936102.9 83739450.6 83304436.1 81829687.1 0 0 0 0 0 0 0 54773363.4 0 0 0 0 0 0 0 0 59419748.7 0 0 0 80291314.9 75794394.5 0 0 0 0 53942143.8 0 0 0 0 0 0 0 0 0 0 60359813.9 0 0 0 0 0 71518614.7 70757929.1 87992229.3 81360422.1 66317397.1 66437929.7 0 0 0 0 0 0 0 0 0 0 0 53064338.2 0 66331039.6 96410482 0 0 0 93111832.1 0 69957946 0 0 0 0 28691532.9 0 0 12458285.1 0 0 0 28245466 0 0 0 0 0 0 0 0 0 0 74108440.1 80359545.2 71981781.5 87057964.9 83934593.8 64036927.1 0 46253817.7 0 0 0 0 0 0 0 0 23109604.2 0 69706443 0 0 0 36954994.7 0 0 0 0 73803383.2 64785854.6 51806318.5 31032591.2 0 818453.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94022835.8 91192029.1 98682838.8 78495341 77522933.7 70405080 0 0 0 0 0 0 0 29678240.8 0 0 0 0 0 0 0 0 0 0 0 0 73840728.8 67854597.5 0 0 76066540.1 0 0 0 0 0 0 0 0 0 0 0 84432701.3 0 0 0 0 74870981.8 65522057.3 97149717.5 0 335.2229_114.8 C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823 Prostaglandin B1;PGB1;Leukotriene B4;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyicosa-681014-tetraenoate;LTB4;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1013-dienoate;Prostaglandin A1;PGA1;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1113-dienoate;Prostaglandin C1;8(R)-HPETE;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyicosa-591114-tetraenoate;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoate;Hepoxilin A3;5(S)-HPETE;5(S)-Hydroperoxy-6-trans-81114-cis-eicosatetraenoic acid;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoate;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoic acid;(5S6E8Z11Z14Z)-5-Hydroperoxyicosa-681114-tetraenoate;12(S)-HPETE;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoate;12-Hydroperoxyeicosatetraenoate;12-Hydroperoxyicosatetraenoate;12-Hydroperoxyeicosatetraenoic acid;12-Hydroperoxyicosatetraenoic acid;15(S)-HPETE;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoic acid;15-Hydroperoxyeicosatetraenoate;15-Hydroperoxyicosatetraenoate;15-Hydroperoxyeicosatetraenoic acid;15-Hydroperoxyicosatetraenoic acid;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoate;Diterpenoid SP-II;Portulal;15H-1112-EETA;15-Hydroxy-1112-epoxyeicosatrienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyeicosa-5813-trienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyicosa-5813-trienoic acid;Hepoxilin A3;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;Hepoxilin B3;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyicosa-5814-trienoic acid;12(R)-HPETE;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyicosa-581014-tetraenoic acid;11H-1415-EETA;11-Hydroxy-1415-EETA;11-Hydroxy-1415-epoxyeicosatrienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyicosa-5812-trienoic acid;11(R)-HPETE;(5Z8Z12E14Z)-(11R)-Hydroperoxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroperoxyicosa-581214-tetraenoic acid;9(S)-HPETE;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyicosa-571114-tetraenoic acid;8(S)-HPETE;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyicosa-591114-tetraenoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N;InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N;InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N;InChIKey=PUIBPGHAXSCVRF-AVAGBFCCNA-N;NA;NA;InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N;InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N;InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N;NA;NA;InChIKey=GELFSVXLSDZDHE-YZSNCDGGSA-N;InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N;InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N;InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N;InChIKey=WLMZMBKVRPUYIG-LTCHCNGXSA-N;InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N;NA;InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N 335.2229 114.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 335.2956_298.9 0 0 0 463071.7 0 0 0 0 1205362.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1393646.6 0 0 514745.9 444844.7 0 0 0 0 0 498216.3 878061.5 1732960.9 2634738.9 1196359.7 720081.8 2647634.7 686274.3 2402757.1 752072.3 1093685.3 1217225 1666081 235712.3 224758.3 571076.6 1736301.2 550780 565731.5 413137.4 3342955.1 1643316.2 300448.7 432023.7 1760154.9 734779 2228865.8 1031485.5 1821264.1 487396 760699.5 3731057.5 834259.4 2016582.1 429337.5 880812.5 1022783.2 2029131.9 2639692.3 673749.1 1131166.3 1100133.2 733614 593333.5 1378020.4 780839.7 1242543.8 573124.2 1001126 1457158.5 744295.8 1656870.5 908244.2 979168.1 1068795.1 1225242.5 2512801.8 1849376.8 2998552.5 2218094.6 1945652.2 1418915.4 518631.5 1077084.8 1200820.1 638652.1 1893516.1 1480815.3 1465207.9 813155.3 2258523.3 1605996.3 922643.9 1115906.9 1745090 655620 2214800.2 411116.4 1124140.6 1098366.2 1156355.7 1226948.1 169781.2 1261028.5 1604772.6 1117605.9 1334630.5 1380411.8 709455.9 1640776.3 2484906.1 1118284.1 455141.1 1636954.8 1480159.1 1480337.5 877096.2 1723282.6 1865684 688952 3069466.2 5439167.6 1742557.6 2180065.5 708991.2 799368.9 2416791.2 2681156.5 3241974.6 2663266.2 1059473.4 2091359.9 3416720.3 3182901.6 1909098.9 903317.8 5148520.8 1790078.1 2552688.8 2198865.9 1539121.7 2059574 1586301.6 1012659.7 1647788 2316957.4 492963.7 1205152.2 693380.8 595357.7 320703.9 617667.4 707589.1 805647.3 1767156.9 479256.9 540424.3 614078.3 997921 984667.7 1415909.8 504616.2 393686.6 1356588.4 815707.4 1524810.8 1486983.2 595188.1 1140450.3 568270 1316544 410197.8 1375360.5 741292.8 1458169 943965.3 1010962.4 1536109.4 783721.4 1110005.7 806622 489552.9 924333.6 668165.7 1769259 1699661.9 454877.1 867506.4 482850.6 203577.6 581273.2 181804.3 2227220.4 1773472 822146.2 993428.1 512130.5 387318.7 2019317.6 1637506 433022 373533.7 2257608.8 3035396.2 777146.2 1187364.1 2460005.5 1171646 1785242.6 975096.5 848803.8 812388.7 3460358.4 1807721 1859376.5 2872341.8 0 2580314.5 2341051.6 1977792 524381 862000.5 1995115.6 1288288.6 1571917.6 774027.4 904402.5 225431 1275148.8 335.2956_298.9 C16533 1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M-H Unique NA 335.2956 298.9 3 335.3348_108.1 0 246330 262255.8 279477.1 0 0 0 0 0 0 988495.1 0 0 0 0 0 0 0 342882.8 0 0 0 0 262352.2 0 325465.2 146938.1 106261 0 1095949.7 0 0 292699.9 0 0 342575.5 216858.7 0 0 0 0 0 0 0 0 0 0 0 242123.6 166176.2 189917.4 295992.2 482798.5 308845.5 0 0 0 0 0 0 0 211245.7 0 0 0 0 0 0 0 0 359225.4 0 0 0 317266.2 300650.5 0 0 0 0 159699.5 0 0 0 0 0 0 0 0 0 0 244341.5 0 0 0 0 0 234007.8 398078.7 312218.2 406128.2 193184.9 229648.2 0 0 0 0 0 0 0 0 0 0 0 413777.2 0 360432.9 597300.4 0 0 0 418545.5 0 220816.8 0 0 0 0 97598.8 0 0 0 0 0 0 14891.1 0 0 0 0 0 0 0 0 0 0 514603.2 471111.4 350473.9 541690.4 400480.4 139154 0 284834.9 0 0 0 0 0 0 0 0 0 0 485490 0 0 0 227356.7 0 0 0 0 185916.4 206946.3 246538.7 103004.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617269.8 338814.4 528751.1 315270.7 350183.4 251810.7 0 0 0 0 0 0 0 137590.3 0 0 0 0 0 0 0 0 0 0 0 0 121494.4 70923 0 0 715241.8 0 0 0 0 0 0 0 0 0 0 0 557952.4 0 0 0 0 116073.1 275432.7 450258.4 0 335.3348_108.1 - - - - - 335.3348 108.1 4 335.4367_26.9 1965858.2 3893677.9 1316267.5 2033031.5 1472690.3 98342.6 2176146.1 402421 877091.9 2407598.5 2751777.5 1629480.2 1571879.7 2670876.4 2542323 1062310 1437078.9 1562275.9 1294667.7 1326688.9 1859156.3 2403637.1 1611743.6 1395313.8 160672.6 1374608.5 2840107.6 2259309.9 90759.8 1116503.1 2174372 1678517.8 117818.2 2559406 1997227.5 1158776.2 1916927.1 847800.5 1648283.9 1369281.2 1276909 938923.9 2573423.8 2307151.4 3134020.1 3559676.6 1147941.6 1777886.7 2476149.6 1835397.6 0 0 0 0 2333115.1 2299944.4 1060077.3 677772.3 689320.9 2998945.1 1606667.2 2373024 1633758.2 1829073.5 1669173.8 804258.4 1534413.1 996765 2425071.6 1821334.6 2111100.1 2784528.3 3243034.6 4782744.7 0 0 1966994.5 1041869 2857842.8 985576.9 1294439.5 1641227.4 312810.5 1978221.9 1067297.9 1712066.5 1534999.8 2059339.6 1471565.6 2706347.9 2025949 1289337.6 551161.4 1396151.8 1145362.6 2267244.1 1141377.4 678590.8 0 0 0 0 0 690654.6 1929639.2 1067516.9 639991.7 1159539 56258.9 2419203.7 1771188.2 1378066.4 1788122.4 2072913.9 9225.4 2994239.2 2205571.6 2991106.5 3082500.3 876785 2404263 1759574.8 2374253.9 2703478.7 3149536.8 1732731.2 720913.3 2180796.2 1377423.9 1543457.3 1859337.1 2454086.1 1234758 1969781.2 1183351.3 2431694.3 2190932.1 0 244190 1320933.7 810425.1 1240789.1 2656893.6 2297605.3 1556186.1 1935754.8 0 0 0 825613 2588261.5 1139925.5 502817.4 1346162.6 1420150.5 1922638.7 1482210 1713936.4 1822602.2 670365.1 1825944.3 1835217.7 1938898.6 1825097.4 1511795 6119654.4 2421920.6 2167243.6 1209761 1398055.5 1904687.3 2448482.4 942305.7 1306204.2 1007243.8 1668376.8 1142676.9 2017105.9 1572579.8 1610620.3 1784436.2 1978517.5 1846393.8 1648331.3 1144770.2 1302377.6 2215476.2 1972736 2219041 1983905 1390037.1 1049242.3 1285166.6 1606256.3 1607559.2 1984305.8 3937675.7 0 409664.9 0 0 0 3831423.1 2763306.2 1796473.3 1753495.8 2712609.4 947579.5 1577088.1 1851775.5 1453256.8 1757721.4 996301.3 737011.4 743529.3 1156526.5 1338330.6 2403086.8 670118.7 2390057.8 1614081 1949143.8 0 0 1547612 1706161.1 1197275.5 951077.5 2285444.7 476737.8 2743464.5 2031001.2 813675.9 2072735.4 0 1126219.7 2055859.6 1419846.2 1869739.5 2043127.4 2935664.6 1471252.8 1603146.8 103255.1 4380828.7 883526.7 2320276.5 335.4367_26.9 - - - - - 335.4367 26.9 4 335.8986_146.1 252882.8 215315.2 203444.2 0 160868.1 245779.9 467023.6 212576.3 141414.1 162320.5 398721.3 357228.2 219749.1 350931.7 207814 215784.4 339827.6 351185.1 223143.5 342824.9 226685 308450.8 348620.2 212902.3 415505.1 0 0 333366 298385.5 419112.3 382185.6 385675.2 350366 529954.2 276094.8 369412.5 212349.3 411897.6 381494.7 406468.6 178782.9 318090.3 269821.8 342696.3 416508.2 402669.1 275741.9 429655.7 135535.1 0 161020.2 0 0 0 429832.7 405799.9 291377.1 412015.2 260296.7 112657.2 309461.4 257833.7 167223.2 266078.7 114087.5 217290.6 324556.9 239254.7 141032.8 332794.6 398030.2 360488.9 462351.1 232179.1 0 0 291559.6 315300.4 286381 207079 311739.2 293905 270617.8 390202 381099.2 346616.5 349089.3 364210.3 424627.3 167285.7 158483.5 395362.9 393803 386923.3 393795.6 430977.6 265582.7 0 0 0 0 0 0 311113.4 380587 240580.3 238234 321968.5 315002.1 337012.1 313497.6 335209.5 304229.1 273738.1 332558.4 393510.6 340506.9 251095.8 337520.7 262168.3 418653.4 337310.5 322736.6 0 383145.8 373044.3 335280.7 393199.1 308119.3 336497.3 329919.6 360822.3 392356.8 393577.5 365604.1 171041.6 320063.7 535434.5 333585.3 119682.2 348371.6 31832.8 383959.5 424006 121876.3 314747.2 166332.7 125316.9 193015.3 0 151044.1 332956 244871.2 454168.9 331594.2 434030.5 440831.9 442855.3 392785.5 375584 256647 419013 322089.5 409714.4 368883.3 353129.4 380695.3 303778.1 397166.6 396361.9 429113.5 299326.7 378974.5 0 203217.6 302990.7 284385.4 162236.2 351635.4 101625.7 0 393692 251491.1 163119.4 164149 237036.8 417844.9 382256.5 188188.7 312358.4 264026.6 193774 254464.8 278113.1 331341.4 271285.4 52980.5 0 0 0 346127 0 197259.2 425760.2 169879.8 278827.1 266453.1 158516.4 0 0 0 0 0 321902.4 0 210773.9 421145.4 0 0 0 368774.2 0 0 0 329640.6 420395.8 0 154281 338748.4 204475.4 126394.8 0 384753 471728.5 430108.5 384297.6 319199.4 0 224581.8 0 322122.6 364096.6 0 0 0 0 0 335.8986_146.1 C17086 Tyrindoxyl sulfate M-H Unique NA 335.8986 146.1 3 335.9307_169.9 334967.8 195857.1 268995.1 215668 409224.8 362174.3 418810.2 504555.1 409590.8 365710.5 301552.7 500008 582433.4 564209.7 469398.1 441363.8 551561.2 448286.3 394902.4 448021.2 445558.5 388733.8 489593.5 414538.6 505959.4 145473.1 205933.3 238704.5 381972.9 268642.2 458556 447038.9 286242.4 457589.3 503942.4 374324.5 375255.6 412110.9 311290.6 0 0 0 0 0 220133.2 0 0 230944.6 0 0 0 0 0 0 0 0 0 0 305064 0 0 0 0 0 0 0 0 0 0 0 294469.8 0 0 0 0 0 0 0 0 0 0 199085.7 0 0 0 0 278186.1 294733.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284667.9 0 351140.7 214562.5 0 0 0 0 0 440594.4 0 418143.1 0 0 0 0 0 0 0 0 0 353470.9 278996.4 349421.3 323242 0 0 0 0 0 234324.9 462234.5 328574.2 280452.3 356373.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596903.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344904.2 0 0 0 0 298399.2 0 0 0 0 0 0 316900.6 0 0 0 0 0 335.9307_169.9 - - - - - 335.9307 169.9 4 336.0507_21.8 266940.8 12708081.6 19036469.8 15071215 1247873.5 496720.1 204904.6 733138.7 251849.8 856423.5 85131.5 743291.4 791467.6 446681 262109 178265.2 612955.6 913747.5 475922.9 473631.7 740490.7 723685.3 59632.8 283314.1 118714.6 10437900 13264785.7 341352 1062651.7 122153.9 528422.5 737043.5 37655.8 447395.8 774695.5 34233.8 211728.8 57111.3 513056.6 557248.3 0 384486.4 120126.4 260038.7 868723.2 330725.2 220386 268458.7 14801105.5 14938913.6 12309298.7 16401214.5 16676079 16599900 450456.5 295243.2 282477.2 275047.5 365613.6 514272.4 378172.3 625530 457955.5 396620.1 568143 315100.5 189146.2 248792.6 928453.3 570662.4 461776.8 197530.4 315056.6 156240.2 12783888.9 14677185.5 279957.5 498579.3 448948.1 278642.9 525418.9 350345.1 602574 55800.9 213204.6 136556.1 239068.8 396103.1 418194.7 189845.2 117114.5 248654.5 63405 102585.5 45187.8 445201.8 210081.3 13429168.4 14441602 13151608.9 11093211.2 16111408.6 16931914.1 440253.7 660909.7 411189.3 526004.1 482752.7 335426.4 884010.7 650034.4 349960.4 685882.5 684900 576713.5 663701.9 412092.3 702985.8 341002.2 437831.2 454226 689484.2 581423.5 13928389.4 331165.7 321996 630998 549320 443036.4 594413.3 216053.6 343546.6 463479.4 298790.8 254356.3 295947.5 342062.1 0 330288 259603 580284.9 580825 456748.4 273029.9 703693.2 528836.4 16721291.3 17647301.2 15727819.7 13334396.2 17034114.3 3700252.7 599363 245800.8 0 0 0 674864.8 579900.5 354093.2 350175.8 508197 318538.8 211699.1 299398 1138490.8 172479.5 445788.5 209513.2 153068.7 274114.3 307862.9 325369.1 16924187.6 7332161.2 334486.8 484021.1 362508 657701.5 637776.9 240852.8 826929 228259.8 323814.4 477267.7 487557.2 415468.5 315140.4 734131.8 229314.7 391703.3 433094.6 786223.4 640963.5 475139.2 554478.3 16234499.8 15603530.9 15887297.9 15666726.2 16547733.5 12743433.5 515155.4 235090.4 117568.4 420888.4 273151.3 211882.7 390118.1 100865.7 150028.5 115803.7 528506.4 154976.1 246189.3 130553 375621.5 721239 253022.4 88625.4 451760.2 272360.2 16485987.2 16888804 432805.2 441249.5 235488.2 225497.4 163596.7 501518.5 1006154.6 304708 185962.4 118485.2 0 89754.8 216818.5 386976 37135.2 97647.6 194409.4 53513.8 265239.7 11972737.8 11055430.2 11870079.7 78810.5 336.0507_21.8 C14350 22-Bis(4-hydroxyphenyl)hexafluoropropane;Bisphenol AF M_[-0] Unique NA 336.0507 21.8 2 336.1066_77.8 0 2582912.7 8020898.8 8046524.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9049657.3 9339709.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10244992 9965857.6 3722195.5 2589583.6 9775834.2 10540119.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11327560.7 11349497.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8602025.1 8799165.4 2473801.2 5189693.5 10008780.7 9758129.5 0 2232128.3 0 0 0 0 0 0 0 0 0 4016110.5 0 0 0 0 0 0 0 0 10231113.6 0 0 0 0 2529331.7 0 0 0 1752478.2 0 0 0 0 0 0 0 0 0 0 0 0 0 14773213.4 14951302.6 7016084.1 4319242.9 9821607.5 5861651.3 0 1403986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9486043.9 6946236.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15229894.2 14833941.2 4208258.4 4098899 10288193.6 10010088.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11628041.2 11718721.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9901244.7 9580085.4 3883297.8 0 336.1066_77.8 C03868;C04197 Indole-3-acetyl-myo-inositol;Indol-3-ylacetyl-myo-inositol;Indole-3-ylacetyl-myo-inositol;Indole-3-acetyl-beta-1-D-glucoside;1-O-(Indol-3-yl)acetyl-beta-D-glucose M-H;M-H Multiple NA;NA 336.1066 77.8 3;3 336.1145_63.9 210182.6 158079.6 153554.5 0 104027.9 291158.8 308639.7 85503.9 237726.7 229502.6 160855 271632.7 264125.2 89770.8 120143.4 90380.5 102905.3 57030.6 276722.9 298427.8 309961.7 184495 278870.2 110869.9 208298.3 0 103327.8 226218.6 280762 191698.2 139006.6 72325.2 586812.4 235930.4 205468.6 297653.4 81238 162858.8 68227.2 282426.6 138419.9 317601 122715.6 202623.8 215386.6 264570.7 153315 78420.3 0 0 180674.2 167938.4 140900.7 106118.1 134175.2 198001.6 204344.5 217427.2 374304.8 103223.3 184967 195585.8 260540.1 140266.5 202454.7 205258.2 346583.9 171903.7 437392.8 466292.9 142892.8 163200.6 134472.5 161587.4 0 122440.2 114434.1 192545.9 64321.7 204461.2 458866.9 217915.5 401588.3 48019.1 148383.4 298536.9 167827.5 253755.2 94947.4 265909.1 241672.9 357552.4 186332.6 106018.7 54781.8 52825.9 195471.3 0 0 159921.5 140523.8 103230.2 0 219663.8 111405.6 87529.1 365815.1 90774.4 160843.9 114956.7 185833.8 185463 219392.9 119227.3 577894 244483 278674.3 113756.7 77873.4 244555.7 0 225039.1 158313.5 0 174764.8 134932.4 437869.5 126884.9 122599.9 82050.7 139648 381629.8 341209 176275.2 118573 330192.4 228316.9 0 245025.8 130347.1 148781.8 279179.9 87183.3 183453.3 185785.1 234625.1 0 0 263997.3 0 154313 0 0 120635 612886.3 106941.9 0 154351.1 132289.2 142309.8 0 104077.4 108171.3 192383.3 149837.4 282644 291198.7 279968.1 124751.6 0 185775.2 104174.8 0 0 0 388259.5 199378.1 159272.3 204516.5 326862.1 132718.6 178008.1 252506.7 369433.4 206673.2 182160.7 0 105855.9 191861.6 131910.7 102091.6 136872.4 171990.8 207262.5 156104.4 226078.8 0 0 0 101294.7 0 0 186882.7 147349.7 300647.6 180461.7 231099.9 207927.8 227384.7 370408 127371.3 116845 411045.1 177739.8 367701.7 260035.8 283088 66268.6 245521.6 286392.2 118323.9 273313.4 0 0 143127.5 122009.4 88212.3 348928.7 39882.5 264420.5 80228.6 207260.3 207930.7 0 0 177407.8 259158.5 99383.5 498185 141191.9 88091.2 138396.8 78938 0 0 0 125577.5 336.1145_63.9 C10677;C10698;C11568;C17364 Febrifugine;Isofebrifugine;(51213-Triaza-indeno12-banthracen-13-yl)-acetic acid ethyl ester;Clavamycin D M+Cl;M+Cl;M-H2O-H;M+Na-2H Multiple NA;NA;NA;NA 336.1145 63.9 4;4;4;4 336.1596_39.4 621597.8 0 1253306.8 4449667.7 826436.6 1250398.7 476229 372057.4 1464939.2 1128417.5 895172.3 1972958 769166.6 1279678.6 919669.1 776884.3 1133424.7 1186114.1 1425289.9 597793.8 372386.9 976527.4 494903.9 1517844.7 627704.8 0 2887552.8 1462827.7 611350.2 663190.2 1392747.6 852894.6 899535.5 391726.5 577639.7 843224.6 1122252.7 740835.9 451091.9 833054.1 1166785 1501316.7 592357.1 422963.7 1165345.8 1446063.5 938868.7 666367.9 1247994.4 1531503.2 1530780 0 5379592.9 1888364.5 1075638.9 973895.7 917520.6 752227.8 823452.2 1025743.8 923158.9 1039079.7 1012835 937934.2 888436 955392.3 1085230.8 893943.4 1210387.9 786568 958477.9 0 752285.6 1815373 0 758923.2 597302.2 805029.9 973422.8 1011624.9 1018577.2 816259.6 1081438.1 997297.2 908187.3 1044822.1 821068.8 753814.4 923865.6 746493.8 1065147.1 1013151.4 810864.9 703709.5 885208.4 916187 703639.3 0 0 1091119.6 1497024.4 2982958.7 857720.4 567145.1 548448.3 1326500.5 1281877 662653.8 667044.6 1092758.5 555565.2 1469510.9 458741.2 1152091.8 964783 459214 751227.2 510620.3 592187.8 415258.8 1382921.7 591898.3 848135.2 2920841.5 526511.2 572597.2 1852457.8 1012802.2 1313833.2 1131550.2 262188.1 1013632.5 1249131.5 1859002.1 0 1504627.7 1006209.8 309404.4 0 419768.1 1393812.5 177450.3 1264146.2 793279.7 1618677.3 334610.4 2291915.2 1422043.8 2125314.4 0 2049909.7 0 2686640.7 1312835.6 697533.2 622224.1 708399.9 1053763.1 1008998.3 264556.3 517617.3 1857975.6 901538.2 439904.1 1496741.1 623784.9 656823.9 769807.9 679486.6 971513.9 551723.7 673826.9 495751.9 2066948.3 1303435.3 1205122.6 1061430.6 569592.7 796977 790351.3 535904.2 1796752.1 530573 1729183.3 1297784.7 845176.9 1376082.3 819219.7 697665.2 666065.4 795683 846287.1 4094089.3 1074171.4 1063367.8 505237.7 1706124.5 0 846834.1 0 0 3275702.6 1436772.1 2294367.5 509715.8 1368876.9 1082775.5 1151718.6 288477.7 1293781.4 901334.7 841479.7 1508235.6 410685.5 247129.5 697385.2 766104.2 1902275.2 889709.4 493621.3 597675.2 1480881.6 0 0 1929276.8 872478.1 1188365.6 570569.9 559797.1 1911536.5 1052704.6 0 73949.9 453507.7 0 954500.2 996828.2 1097454.9 95543.9 768380.3 0 1780805.4 1457439 1518628.8 0 999858 966349 336.1596_39.4 C07789 Olopatadine M-H Unique InChIKey=JBIMVDZLSHOPLA-LSCVHKIXSA-N 336.1596 39.4 3 336.1754_172.5 0 0 0 0 46784.1 0 0 0 0 51127.7 0 54231.8 0 0 83567.1 0 0 0 0 352898.9 0 22820.5 0 0 53325.9 0 0 0 132532.8 0 0 0 0 0 104326.2 0 0 0 0 101028.3 0 0 0 282809.3 49022.3 311558 0 0 0 0 0 0 0 335866.9 0 0 0 0 0 219391.5 193742 0 0 0 0 0 0 0 30870.4 14604.6 0 0 68294.8 0 0 0 0 0 0 78810.5 0 59005.9 0 0 0 0 0 26289.8 91241.8 0 0 0 321713.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62975.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79897.6 0 0 0 0 0 0 0 0 0 0 0 0 0 31085.7 0 0 0 0 0 181221 0 0 0 0 390281.9 0 0 0 0 0 48247.6 0 0 0 0 0 0 204210.2 69186.6 0 0 0 0 0 0 0 119084.1 94040.3 0 54546 0 0 0 67086.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28331.4 0 0 367973.1 72857.6 0 180618.1 0 0 62686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106834.9 0 0 0 0 336.1754_172.5 C17982 Istamycin AO M-H Unique NA 336.1754 172.5 3 336.2263_123.2 2093978.3 12729694.4 11819153.6 12745527 2055069.8 2014905.9 2131945.9 2165452.4 2224104.9 2053201.9 40333041 0 2002282.9 0 2088150.8 2020581.8 0 2053510.1 12166247.9 2014284.8 2028668.8 0 2127295.9 8160827.5 2100316.7 12879624.1 13689336.7 4662922 2066706.3 46900368.9 0 2189476.6 14011630 0 0 13251307.5 7326415 2127634.3 2175628.5 2041668.3 2154545.9 0 2042533.1 0 0 2306514 2063278.1 2057742.8 11339523.6 11469690.1 14248470.9 22409166.3 20915163.8 19758059 663451.4 0 883891.9 896191.6 550062.7 711070.8 0 10763652.5 0 0 680785.1 837294.6 701438.1 680813 701049.7 582663.8 17551595 0 0 939083 19332967.5 19676396.9 0 780185.2 591739.7 593417.4 11569936.8 0 779017.4 0 874720.2 633746.5 567005.8 0 786804.6 0 0 14053424.3 0 824139.5 0 0 0 18403060.2 18652605.6 23773224.7 18820719.6 14599077 14207717.2 0 0 0 0 0 0 0 0 0 0 0 12288881.5 0 13813861.4 18936917.2 0 0 0 17611934.1 0 15135535 0 0 0 0 6286932 0 0 1776209.3 0 0 0 4257144.7 0 0 0 0 0 0 0 0 0 0 16862809.6 16327617.7 16444610.2 20089135.6 18473679.3 15214148.4 0 9131243.3 0 0 0 0 0 0 0 0 4482411 0 13636076.3 0 0 0 9891157.3 0 0 0 0 18033333.8 15285833.9 10881728.4 4707469.1 0 0 0 0 0 0 0 0 0 84059.1 0 0 0 0 0 0 0 0 0 23452988.6 23446415.9 21617567.1 16004034.8 12882878.6 12505475.5 0 0 0 0 0 0 0 3729004.5 0 0 0 0 0 0 0 0 0 0 0 0 12253659.1 10978891 0 0 13194955.2 0 0 0 0 0 0 0 0 0 0 0 15412522.8 0 0 0 0 12523315.7 12495002.2 18724019.2 0 336.2263_123.2 - - - - - 336.2263 123.2 4 336.2545_173.4 251098.5 218665.5 407604.9 397999.7 347966.8 579809.3 545090.8 371623.3 1007731.3 954180.7 528744.9 352039 128742.5 163838.2 1299269.5 251622.2 378133.3 538273.9 788768.7 753297.7 1007087.1 1107371.5 487269.4 843647.3 447852.7 442378.6 411179.3 487809.4 1001187.3 616095 531112.9 558394.6 1189748.6 691229.9 561104 748336.4 1226640.5 321045.4 550577.6 456707.9 153445 474240.8 1730149.8 712285.5 810780.4 569799.7 373444.1 650024.2 373759.6 345794.6 316834.5 254411.6 531184.5 508491.6 533454.1 603562.6 597917.2 574942.8 844496 229704.1 410527.5 951800.8 387714.4 403451.3 414424.5 1005820.7 344152.2 465362.7 1055841.8 834204.6 745665.8 1105988.7 713204.7 461096.3 538033.6 565528.8 425418.6 699793 1300137.7 798003.8 1157166.6 465803 474058.2 53025.7 519596.5 283095.3 618959.2 206777.8 342240 419624.6 527109.1 1129935.3 465003.4 348230.8 193122.6 1258369.4 932214.3 474787.5 466522.2 317146.6 273987 364941.2 386219.5 413606.7 628529.1 389943.2 1685716.1 527328 790221.9 603488.1 546639 329066.3 816850.8 551211.4 940668.7 309993.8 886563.6 877178.2 630778.5 555182.3 115418.3 1349484 1610009 391645.4 603759.6 540476.3 1004481.2 1080686.3 476994.9 428458.9 389036.4 1015271.7 535485.3 451414.8 454123.8 497060.8 1217418.1 0 462079.1 775207.9 456309.9 523553.4 140247.7 157372 623935.8 389252.2 428506.8 423027.7 255465.3 323016.5 401085.4 391597.5 465831.4 200306.5 900837 288532.1 617188.1 559586.9 473322.9 464425.1 377132.6 894772.9 1446284.5 963097.8 573959.7 1014285.5 561064.8 490154.8 342021.1 511785.7 665723.1 833697.1 335822.6 433718.4 416566 513206.1 2109051.6 384066.1 624804 366762 404299.7 416782.8 416878.1 639974.7 657125.2 326476.1 865801.5 1287940.1 338943.4 449360.8 409719.6 297134.3 917648.3 866918.7 774852.9 268185.9 573899.6 587328.5 367853 415613.3 479582.9 491129.2 634182.3 397295.4 529763.7 606049.9 444432.8 472888.1 1357183.9 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14695017.7 14907030.2 9250055.6 8352521.3 11883977.2 8135244.4 6908879.4 4849500.5 11304346.5 12082734.2 11939394.2 10329680.5 13027055.3 11489657.4 11761537.3 11979581.5 13772385.9 11567845.7 11440837.5 11668765.1 11752612.9 13990531.6 13327932.1 10775229.6 11135972.7 10344740 12330774.5 12239725.2 6937242.4 6422074.5 11359813.2 13250542.6 11844714.1 11751378.7 13062899.2 13116028.5 11328369.7 10715466.2 11505975 10494228.7 11550446.9 9371697.7 9454671.5 9105741.9 11230567 10520948 10375965.2 11073702.2 10888078.8 11112441.2 10104195.6 6716342.9 5668836.1 6589551.2 7651070.5 4891720.9 5658218.3 8362901.5 12969966.7 10743087.7 12222401.8 9063034.4 11427298.4 11126918 12321968 11474022.6 11753667.6 13118473.8 11720735.7 10800137.5 10772379.3 11394596.4 8885972 9303805.9 10360635.8 9087565 8431605.9 6829630.3 13191846.4 12511767.1 9946864.8 10183582.1 10300716.7 9524297.2 10143997.4 12281303 11567407.2 10315128.6 12299771.3 8983997.1 10645172 9899293.2 9387232 15757560.5 14630246.9 10228975.5 10894608.1 11710647 12724408.6 10668836.9 12262642.5 11636274.8 9480797.2 6679328.9 7200062.2 7237578.5 9906518.2 8579758.9 15733666.9 4345474 9738122.7 9746857.3 12099285.6 11529858.1 10972331.2 11713435.2 10753705.4 11097139.3 10072303 10722295.1 13239110.9 13734959.8 8496823 10865409.1 12314017.6 11884003 10045100.6 7372945.4 7913328.4 12157390.5 12764317.2 10166959.7 10844974.4 11341121.8 11524272.6 11217760.8 10305566.8 14237721 10810819.6 9761578.4 11260817.7 11335554.2 14112489.4 9955828.7 12304822.7 11515732.7 13188233.9 9343728.4 11093405.7 9797924.4 11159374 11069574.7 7521660.7 4823359.4 8659146.1 7679999.7 9537445.7 10043565.3 12999413.3 10841105.6 14056945.7 10984026.8 11242520.5 16399975 11791430.9 10339019 9641094.2 12784305.7 9103003.7 9722776.9 9958569.2 10452538.9 11865326.7 10123041.1 11577174.7 11211819.7 7618139.9 10214481.4 13076806 10911010.3 12291130.5 13252069.9 14129153.5 9594138.1 10520221 9765555 9116806 12258797.2 0 11493746.6 10641181.1 9493859 10551064.5 13633540.4 10047336.8 10401446.9 11220334.1 7970299.7 8832948.2 7589256.6 11781844.6 336.9705_25.7 - - - - - 336.9705 25.7 4 337.0156_22.4 0 8390569.9 1833611.1 1829307.4 0 0 10239561.4 10371717.5 0 0 0 0 0 0 6935326.2 11889294.7 1790536.7 0 9321633.2 0 6766098 7169489.2 12538109.1 7549864 0 1826297.5 2423897.7 0 0 11273391.7 10773776.8 0 5231155.1 7061576.6 0 10079077.4 0 11016586.4 0 10423922 13303558.7 6495702.6 12063094.5 14990059.6 14142610.4 7907276.4 9997355.4 6409121.6 1875529.4 1834622.3 7867724.2 10293673.7 548098.1 0 0 11843912 0 8693293.2 0 10193823.5 0 6847319.3 12999119.5 11916762.9 10669718.9 0 0 0 0 8830098 10634737.8 0 12487294 11734297.5 0 0 11425498.2 0 0 10296492.7 5863667.1 0 0 10168306.2 10734931.7 9523406.8 10780780.5 8204728.1 9310970.9 7558678.2 10816277 5915519.5 9745289.5 5622958.6 9379373.9 10703114.5 8853453.8 0 0 6591266.8 7156094.5 0 0 7564029.2 0 9896460.9 11926250.5 8859908 9966775.3 10772064 10910604.4 9694966.8 10104862.5 13307394.4 9385741.3 10186545.7 9614656.4 10271922.9 8565227.1 8093459.6 9743772.1 7984039.2 7550377 0 11823994.1 11495820.8 4487802.7 9506163 9172811.4 7781444 9016954.2 2138776.2 10361208.1 9310276.6 10308379.1 8051243.2 8684622.9 0 7682696.3 0 13417038.6 8613314.5 11008381.7 10316330.7 11815457.9 10583121 0 198445.4 11298407.7 5523324.4 559479.6 432727.8 446402.6 6414303.2 7169619.1 2747295.1 8827268.3 8917221.4 471914.3 10853277.2 10994945 7828526.1 10413573.9 10663463.6 7703090.7 7988985.6 8054754.2 12461036.5 7166545 10030359.8 11214627.2 11192102.2 9767103.6 477242.6 447175.4 11744882.7 11252129 9800742.3 9570935.8 7051312.5 10654831.9 8355428.4 9845911.4 14085675.7 10857802 9552504 10678729.8 10866324.9 11751132 10421517 12114227.9 10331796.1 12670515 7098789.3 10642308.8 9693090.3 467015.1 639924.1 6320904.3 7539674.7 181919.5 52163.9 9340469.1 8513839.5 6646144.2 11437105.8 11214941.7 10046158.5 10190191.8 49339.5 6792035.5 7416244.2 9380017.7 11073712.8 7155565.7 9427495.4 9102179.4 9956115.3 10941636.8 9772814.9 11425000.8 6958918.3 533858.1 481104.5 13165769.1 10700951.2 11795768.6 12000143.5 8555269 10197883 9967278.3 10049058.2 7614952.2 12072965.2 271148.7 10912460.3 10259308 8200104.1 10918563 8657803.2 10375608.5 11083866.2 11181417.7 425425.9 0 4925152.8 11358373.3 337.0156_22.4 C11151 Phenylmercury acetate M-H Unique NA 337.0156 22.4 3 337.075_31.7 0 416108.1 1551300.6 2695431.9 5137356.5 4134878.2 5778007 2606787.8 2224841.3 4297921.7 8124183 4807063.1 5384335.7 0 3090735.1 2854228.7 3078947.7 6001326.3 0 1377549.6 6887010.6 0 2663759.5 11276729.6 2593239.2 1196653.3 0 7221604.7 0 5503723.8 0 3780584.2 6270107.7 1405730.6 0 3353046.9 8074904.2 0 3936850.3 3526513.6 0 0 0 1939101.2 0 0 0 0 2568856.1 4196757.3 1288152.4 3065213.2 1737201.2 1918017.5 1295248.1 11237904.8 3345890.2 6561240.9 2565538.8 2724848.1 4261156.3 4013517.2 4373045.8 2497257.5 4188396.5 2606823.4 10481758.2 2732111.9 8347338.7 0 0 0 2960526.1 0 1873117 2406980.1 3458561.7 2710819.1 2569006.6 0 5389426.8 2697070.3 1918924 2381904 0 1198718.1 0 0 7659972.3 0 6224075.3 2464588.3 2533486.5 0 0 6521724.7 0 5752033.6 3066548.9 1079168.5 1635907.5 2110389.1 2940424.9 1669991.1 6106550.5 6479996.8 0 2347318.9 0 4443889.5 4397988.8 1759696.4 0 5689949.3 0 0 846984.2 5785880.8 3181993.5 0 3655924.3 0 0 0 11513242.6 6459513.7 7260354.6 9363052.5 4250003.8 3052162.2 1198199.1 0 3435209.7 3559013.2 0 1381178.9 1455343 0 4323031.5 0 3327858.9 411363.8 2311221.3 2490649.9 7429752.7 3293228.9 3550062 3160703.3 2871356.2 2350642.8 307157.1 0 3339193 5205650.2 4048060.7 5520630.2 8000386.1 4581318.5 3063502 2533635.2 0 170993.7 6102245.4 0 5506487.8 0 0 0 3557583.4 0 0 5789915.5 0 3099543 0 2529131.5 4279755.6 2586366.4 0 0 0 0 0 0 8116977.3 0 8487618.5 1934739.5 4954045.7 0 88030.3 0 6301826.9 5392408.6 2146385.3 0 6068742 3686571.8 1835965.5 2413624.1 5357867.1 3705875.1 5677762.4 4397738 0 2319103.3 11157387.3 2524055 4438424.3 0 8418923.5 0 0 4618415.1 0 1777895 1634483.4 0 0 2300270.9 5595387.7 0 2166806.2 2132222.1 2556782.7 7354190 3727528.5 1934097.1 0 0 0 0 0 0 0 0 0 2890188.3 0 0 9658482.7 0 3327205 1020904.2 2844425.3 2147462.7 1730667 337.075_31.7 C03686;C10942;C12402;C18339;C19979 O-Methylsterigmatocystin;8-O-Methylsterigmatocystin;Inabenfide;Rabelomycin;L-Ascorbic acid-2-glucoside;AA-2G;Ustalic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JKUJKKGMOZDDJV-UHFFFAOYNA-N;NA;NA;NA;NA 337.075 31.7 3;3;3;3;3 337.1004_77.1 0 6950732.3 18365416 18179828.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20074896.2 19809892.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21770548 20324061.5 8964511.3 7218570.8 21594900.5 21353174.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21614887.3 22664992.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19633502 18962997.6 7187978.3 8382220.3 18829225.7 18539392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18981257.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28307947.7 27977146.7 11440862.1 9399445.9 20526918.5 13594914.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21041871.2 16387284.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31397768 20500183.8 9009644.8 7172719.2 21071300.9 20705929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22491320.6 21729877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20869785 19702330.2 7143379.2 0 337.1004_77.1 C07675 Pioglitazone M-H2O-H Unique InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N 337.1004 77.1 4 337.151_174.5 0 0 0 0 120460.4 0 0 53272 0 0 71128.5 64730.7 452338.2 0 34775.4 87220.4 87795.6 134058.4 0 0 0 0 0 1032144.1 0 0 0 0 8119 104440.2 891508.8 702872.3 43220.6 0 0 41825.7 741514 0 50053.3 488826.8 57031.2 0 0 129545.5 115120.5 0 269716.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902513.9 0 0 0 0 0 0 0 0 567493.1 0 0 0 0 0 0 0 0 291587.4 501287.1 0 0 0 446739.1 0 391169.8 0 0 56727.8 31830.1 536753.3 0 0 0 53662.3 46732.3 0 0 0 0 0 0 0 118956.3 395153.1 0 500477.7 129228.9 0 99448.8 0 0 209654.9 323586.9 0 23640.3 137966.7 494832.5 0 0 119779 0 0 0 514971.1 290412.8 50706.3 113551.3 75911 187690.2 508853.6 173562.9 0 0 367048.9 0 0 0 83385.8 0 0 66791.3 378290.5 0 419006 0 0 0 0 0 0 0 138537.7 0 0 0 110158.4 0 119343.4 0 193784.5 95325.1 0 1880679.8 0 0 128467.7 342618.1 0 0 0 0 0 0 0 256705.9 0 107869.1 95149.1 243905.6 0 0 0 175007.9 0 200803.2 0 0 0 239081.4 136891.5 0 0 136328.6 136059.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300744.3 0 0 0 37441.8 0 0 0 93361.5 0 211641.5 0 0 0 0 0 312659.8 0 0 128754.6 0 65424.2 0 0 0 0 0 0 76669.3 79772.8 0 0 1448499.7 0 0 0 0 337.151_174.5 - - - - - 337.151 174.5 4 337.169_113.9 0 0 1722980.1 87545.5 0 68623.6 1558247.1 0 68928 313019.6 186852.6 45020.8 0 0 26994 0 0 56491.6 90548.6 0 142135.5 135645.2 0 32883.7 0 0 0 154563.2 120983.8 173983 0 43355.7 27466.2 0 0 48982.5 111980.8 0 0 73713 26339.3 76589 249886.1 88367.6 157464.1 78632.6 0 0 0 0 2736346.5 0 2375939.2 512522 46346.3 0 0 100343.3 46936.7 0 0 1691118.9 47518.1 0 0 0 32026.8 0 0 0 0 0 0 63790.3 1791673.3 0 0 0 0 0 0 0 0 47235.4 0 38160.1 0 0 0 0 0 33315.2 0 0 44040.1 0 84969.3 0 0 78412.4 0 0 0 0 0 0 120368.7 0 152855.2 0 0 0 0 0 125859.4 0 184021.1 0 104208.3 0 0 122819.8 0 603509.4 118306 0 144618.9 0 0 0 0 198125.8 116867.7 0 0 0 0 0 0 125660.2 178201.9 0 0 0 134864.6 100427.1 140224.2 107552.4 2113092.4 126990.8 0 2509877.7 113006.1 203557 0 0 0 0 0 0 0 0 0 158293.2 194232.6 283233.6 157983.6 0 251721.1 0 0 174931.1 0 0 0 0 212461.7 0 333653.6 0 239875.1 0 0 0 0 170853.7 0 152513.9 0 0 139073.3 0 181448.7 192739.3 188600.2 0 117008.8 162665.7 0 248231.4 2429491.9 0 0 39495.1 0 0 0 0 0 0 0 0 0 0 0 0 231184.2 0 110973 0 76844.8 0 0 0 96421.9 50667.5 0 0 0 0 66733.4 0 0 0 0 0 0 6673.1 0 0 0 0 179588.9 0 379362.6 293943.7 0 337.169_113.9 C00915 Benzyl viologen M-H Unique NA 337.169 113.9 3 337.1786_233 0 522125.4 2116860.1 153759.3 0 0 0 0 0 0 1628037.4 0 0 0 1015377.1 0 0 522513 1603854.6 0 1896232.2 3098098.4 0 211584.2 440856.1 448516 407287.5 422496.8 2433177.2 2683061.6 0 269905.5 1382564.1 868073.4 0 262237.4 2489668.1 0 0 2985211.4 0 159849.6 940483.6 0 0 0 661106.1 0 530055.4 498493.9 498398.5 1631639.5 1758048.9 1616802.8 0 0 0 992506 352291.8 548960.6 653859 724031.7 0 0 0 849667.7 0 0 832863.7 1279142.5 2245716 1255619.7 0 0 1694679.1 1481224.1 0 0 0 1037431.2 471808.6 0 360411.2 0 0 0 0 0 579488.8 1088301.7 0 331215 757266.4 0 2191391.8 0 0 1032644.7 930334.6 842205.8 670793.4 685228.8 620632.7 0 3510043.7 0 0 0 0 0 0 0 0 0 933007.8 0 481028.1 0 533523.2 471434.6 0 1576246.6 3830306.7 563937.6 0 0 0 0 430565.8 0 0 814672.2 1450079.6 0 0 0 0 0 0 1363708.2 0 0 0 0 0 0 587075.1 590302.7 567852 541691 1152378.5 483098.2 0 0 0 0 0 421767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532353.9 458196.7 0 3419164.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512554.2 902298.1 2199153.4 0 2309963.7 407578.8 0 0 0 0 905584 0 0 924668.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1313069.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3396127.2 1195067.4 729850.8 0 337.1786_233 C10991;C15029;C16810 Resmethrin;36-Dimethoxy-19-norpregna-13579-pentaen-20-one;Bioresmethrin M-H;M-H;M-H Multiple NA;NA;NA 337.1786 233 3;3;3 337.1918_240.6 4824522.8 4398711.7 4254809.2 4941385.8 3183972.7 5627218.2 2718338 3106461.7 3304478.6 6439446.9 4301304.5 2913788.6 3500400.7 3229984.7 3713728.2 4544958.9 3647206.5 4528657 3570186.6 3830499.8 4901995.8 3056653 1810261.6 3680392.8 2690105.7 2648268.1 3708606.3 2739866.1 3684740.2 4631955.6 3361203.1 2610586.1 4442661.8 3898325 3391440.8 4630913.7 4329483.2 2871178.6 1018279 2718310.6 206427.7 2910921.7 5385628.6 3374793 2904903.5 2347921.1 3000463.3 1703947.4 3405258.7 3308799 3088436.8 2470133.5 3782960.1 3757500.4 2746159.8 3473413.6 3536595.2 3806641.2 4622132.3 4423406.9 3490757.8 5384506.2 3170146.6 2682137 3591313.6 4600869.4 1651759 3527649.4 5788161.4 6137589.2 3969552.6 4728382 3555416.5 5444743.2 3059246.2 2920201.8 1896847.9 4279301.4 3846313.4 5214730.2 3213406.7 5018286.4 5046773.8 3674748.1 3519077.7 1022665.1 3394923.9 2090116.5 3976737.4 4054701.3 2575553.9 2828417.2 2801093.7 3626231 4257550 3483400.6 4562931.7 1783694.3 1966632.2 1567743.9 1872024.2 2306036.2 2115531.2 2502970.4 4723975.7 3981534.2 4552945.7 3465192 4925673.8 5000212.9 3563765.1 2979990.9 4620817.7 4129624.6 5219062.8 2342019.2 4479646 3441501.5 3852437.8 4227825.4 840677.9 4361113.2 4233286.2 2507504.1 4453884.8 4635638.3 6179886.5 3104921.5 3575954 3391716.8 2262994.4 4691371.3 4184595.4 3302557.5 3752070.8 3146819.8 3759813.3 0 3823746.6 5683416.8 2800138.8 3468605.1 941609.9 1344181.1 3563511.9 4721492.8 3351074.4 3461200.8 2673531.3 2230197.7 3497751.4 2263392.9 3310706 2193268.8 7486188.7 2931068.4 4626070 3433421 3261853.4 3886284 2708117.9 2871366 4188783 5928299 3772321.3 5253315.4 4346802.2 4613233.5 2849635.7 3802177.6 4251011.4 2792856.8 2652687 2813466 2152628.4 2624913.5 4955571.6 2947653 5537083.7 3749500 3789882.9 2203528.3 3855342 4127494.9 4616952.4 3863908.7 2890011.1 3079547 2387858.1 3199020.8 1397008.4 3496375.9 3586693 4093954.8 4033289 2382213 2967608.6 3218687.9 1855998.3 1915197.2 2351450 2323680.3 4622183.9 5488850.8 3570668.3 4151052.8 5150338.8 3921782.3 3021970.5 4023428.6 4232702.7 5046028 4186111.5 3092647.1 4340738.2 4219710.6 6109972.7 4471262.4 3769155.5 3563879.2 4882593.5 4324279.7 2327307.3 2172425.3 5077704.6 3205997.5 3175187.8 2967429.4 4144348.8 2856610.3 4472424.9 3113461.7 2626308.5 3814144.4 0 3330862.6 1385675.5 2895467.9 4420798.9 3720446.4 1389925.2 3848901.6 2568134 2105440.3 1941760.9 1741638.1 1959247.7 337.1918_240.6 C09019;C09041;C09139;C10940 1-Acetylaspidoalbidine;Aspidospermatine;Coronaridine;(-)-Coronaridine;Epicainide M-H;M-H;M-H;M-H Multiple NA;InChIKey=CCNTUVFHVFQEJI-SYZQJQIINA-N;NA;NA 337.1918 240.6 3;3;3;3 337.2043_176 0 15595063.7 9879971.2 9104878.9 3090811.8 1819922.5 1249005.6 0 71367.8 1384241.3 0 550617.6 0 8576684.6 3915714.9 0 0 3615670.7 588650.1 165191.7 884595.1 372445 0 0 2191354.3 3037511.6 3094363 0 2482579.5 459063.9 974993.9 0 0 0 0 1156663.6 0 92241 0 489132.7 2960295 915276.2 1563567.2 353261.1 1720954.7 3945319.7 534853.7 2885436.5 2133144.6 2356260.9 3607239.7 1040954.1 1822944.1 1672324.4 1351743.2 1410910.2 1202466 1729800.2 935712.4 841212.7 1904221.4 1303465.2 1238426.4 34000083.6 1337865.4 919417.9 1289820.8 806628.7 1254887.4 2679211.6 1336730.2 1353766.8 888492.9 1381513 1875250.8 1973694.8 2748727.8 1534503.3 1003393.4 2289975.4 1148533.9 2477602.5 1747065.1 1242135.5 965625.6 808390.3 862883.5 869220.8 1027874.1 923173.4 873826.9 982051.3 825360.7 1102805 1001610.4 817453.3 4347343.2 1778803.5 1791330.2 1076431.2 5254.8 3907699.8 3688683.3 27718.6 8542416 0 2911753.5 175317.2 429404.5 0 10384303.8 0 146047.8 0 403700.1 0 6538472.4 203151.9 12303121.5 0 13097.5 0 198380.6 5328676.2 6975171.4 1843167.4 0 1743437.5 0 0 3198236.2 895818.1 1754400.8 0 4706632.5 8100009.3 703026.1 232613.9 0 0 0 496988.4 3512483.5 212005.9 121244.7 0 2326456.3 2697672 3596757.9 372072.4 2668938.9 3340650.3 2387928.1 643431.4 0 7192700.1 1517040.6 0 92534.3 1457048.1 0 0 1487871.2 5320870 695408.5 1295366.2 0 0 921032.3 2532540.2 2703115.1 0 0 3618090.7 4233022.6 1130437 8709562 1723878.8 694400.3 1803197.3 2681925.7 2457874.2 143420.8 0 1362330.4 611704 464140.1 277585.9 0 1277707.6 217786.1 7327997.5 701003.9 2317760.5 402604.3 2640128 7066326.7 5481645.4 3489368 9584807.4 2294462.9 2184406.9 2734453.8 4685597.9 2544093.2 580396.8 6122189.1 3971546.2 849220.8 239130.5 5676527.1 96248 1142367.3 3977477.7 452189.6 3090007.6 1207998.5 2583968.4 2305991 434233 23435.1 875109.8 3011007.2 2429683.1 276037.7 544634.8 2043727.3 1231629.5 767548.5 297057.3 1102004.9 0 0 1983278.8 488690.6 1086638 3572975.5 1517493.9 1503707.8 2217257.1 647278.1 215902.5 0 2796918.4 2659807.5 1077250.2 175815.6 337.2043_176 C09725;C18880 Shiromodiol diacetate;Piperonyl butoxide M-H;M-H Multiple NA;NA 337.2043 176 2;2 337.2046_236.4 1121702.4 1320368.6 747627.3 332774.1 3203445.5 919183.7 351668.9 389815.9 2331414.7 980703.5 1965736.4 615489 1161001.3 551321.2 851623 0 4374377.9 875649.2 1769365.2 2305363.5 1060686 866913.7 1027034.2 224361 3317991.1 571616.2 432848.9 1365226.8 743777.4 1279217.4 2536132.7 776771 1791411.3 4065422 571853 1441962.4 457949.1 2146731.3 460997.3 1765741.8 1006437.7 2367148.8 1740260.6 2016394.6 828154.8 529194.7 2696565.5 1296606.6 626880 543511.3 199734 792747.9 674632.4 788390.5 1417300.4 712046.4 3122567.5 2026339.9 587531.9 3538517.7 1294959.6 1519663.3 606989.8 2148277.8 2302564.9 1064698.6 457316.4 801279 2670546.5 4774798.4 1036311.7 2358955.4 568047.4 1988950.9 640240.9 418160.4 1170712.7 1082135.6 1849145.6 2879321.5 515268 1223118.6 3049590.4 624677.1 799439.9 555750.3 609272.5 498031.9 531613.7 2066278.2 1261434.9 505328.6 466866 454459.7 1139714.5 1771985.2 4251260.4 824712.3 777370.9 494372.5 970964.2 1101995.5 1109619.2 629708.1 3275032.6 1441703.2 2252000.2 1191246.4 2567619.4 4459992.5 757735.1 751195.6 4288570.6 472654.6 1652236.4 759766.5 1235105.5 547667.2 1429458.3 903019.2 533884.7 1046541.3 658011.1 967476.4 2418459.3 3884394.1 3421644.2 619646.4 612575.3 1031562.4 613286.9 1228600.1 899946.7 2871243.7 1398324.8 859609.9 764032.4 418699.7 871128.1 994853 595600.6 1075962.6 819529.1 740567.3 1182773.5 2855512.7 922300.7 841661.1 665945.8 855725.4 1531015.6 2115996.2 611945.7 135532.4 739591.7 3161383.9 983764.6 964068 1538906.7 4080282.3 1138727.9 65845.6 466980.4 1101945.5 1926019.9 1983910.6 1887141.7 1244619 2089664.2 966508.4 927070.9 779235.8 380941.5 1629593.6 1621120.9 1024596.9 944027.5 408303.3 1387891.6 733954.3 4773754.2 167376 1891314 2689251.7 1207367.4 1371549.4 677693.1 0 1990389.3 1469851.8 128686.2 1613999.7 2071421.6 1145466.4 1656062.6 695809.9 1569935.9 1718357.3 817767 724133.2 1518607.5 1042868.7 1200873 1269010 783570.5 797493.5 1057767 961225.9 770848.8 1157149.4 1072939 2366669.2 1185225.1 1311626.2 986642.7 784889.8 7664314.2 598470.7 936050.6 1222982.6 1016706.9 886763.6 1241153 1111954.2 1227518.5 1248520.9 820022.5 1155969.9 1815575.3 1071691.4 2605607.6 1556822.4 1184618.4 1714232.2 653785.7 1995112.5 1540540.6 1309995.7 1037390 1295248 732975.8 1339270.4 638455.3 1925709.1 1360976.1 1399083.2 1093899 337.2046_236.4 - - - - - 337.2046 236.4 4 337.215_226 1576605.5 430898.1 410536.4 382643.8 905798.9 419386.5 340064.7 560419.1 502646 617642.3 410072.6 358445.1 624824.1 649525.1 493387.4 0 447381.7 364741.7 511673 2262035.9 1476453.1 450221.5 414254.8 506064.2 1064670.4 528780 417275.9 556173.2 503169.7 377436.8 550690.2 473845.5 594675.1 344405.1 949402.1 591244.4 460508.9 0 448285.5 437171.6 534437.6 346116.1 658106.7 361418.4 345606.5 452703 1729326.3 669762.8 398065.3 411206.4 253737.3 269549.5 483692.3 445166.1 670027.6 538105.7 0 1926038.7 1063728 602610 756745.5 1207310.6 552463.4 0 622015.4 813347.4 336083.1 427760 435702.9 0 786127.2 625590.8 340386.5 714454.4 358234.3 362967.8 458231.8 1336328.4 608913.8 625242.3 709485.8 540000.2 634741.5 355665.2 0 206132.4 0 238828.7 1517981.1 233864 602730.4 172390.7 322540.6 708452.4 488271.5 0 800795 134769.1 585542.3 83433.4 141857.4 216026.8 149566 290477.7 0 0 0 0 0 0 0 0 0 0 705931.4 0 1636953.2 764492.3 872949.5 0 0 435108.6 0 167840.2 0 625074.6 0 0 418070.8 0 0 0 0 0 982329.8 425842.9 0 0 0 512686.6 0 0 0 0 0 0 835386.8 782274.4 0 0 0 0 0 886762.4 640440.5 0 0 503249.8 0 0 0 416606.8 685925.9 367831.6 1830500.8 323656.2 0 0 489947.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664028.7 0 0 0 0 0 199348.9 0 0 442951.7 497179.5 0 0 0 0 0 0 0 0 718842.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.215_226 C01397;C12859;C14503;C17730 Arachidonyltrifluoromethane;AACOCF3;Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one;Piperidione;33-Diethyl-24-dioxopiperidine M-H2O-H;M-H2O-H;M-H2O-H;2M-H Multiple NA;NA;NA;NA 337.215 226 4;4;4;4 337.2296_108.6 0 997348.7 993682 1002381.8 0 0 0 0 0 0 2839185.3 0 0 0 0 0 0 0 1173444.9 0 0 0 0 882580.1 0 1066912.4 1051543.2 546989.4 0 3532677.8 0 0 991546.2 0 0 1214966 788326.1 0 0 0 0 0 0 0 0 0 0 0 934960.1 936162.3 1183199.2 1479724.7 1251040.8 1238215 0 0 0 0 0 0 0 644574.9 0 0 0 0 0 0 0 0 916366.8 0 0 0 1317961.1 1371317.4 0 0 0 0 610877.9 0 0 0 0 0 0 0 0 0 0 860987.9 0 0 0 0 0 1121542.2 1216673.1 1599101.2 1499804 1310471.8 1146568.5 0 0 0 0 0 0 0 0 0 0 0 1190807.7 0 1300321.5 1773182.6 0 0 0 1355914.2 0 1242101.5 0 0 0 0 429102.2 0 0 0 0 0 0 166850.2 0 0 0 0 0 0 0 0 0 0 1508758.6 1475623.7 1408211.8 1605672.4 1450834.8 1002018.3 0 722307.7 0 0 0 0 0 0 0 0 50877.9 0 1320126.5 0 0 0 755816.6 0 0 0 0 1404174.4 1109076.5 771715.9 337202.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1938390.2 1948269.2 1698748.8 1285942.4 999256.6 945526.4 0 0 0 0 0 0 0 341943 0 0 0 0 0 0 0 0 0 0 0 0 886966.1 821310.5 0 0 2207326.4 0 0 0 0 0 0 0 0 0 0 0 1869389.3 0 0 0 0 973567.6 904110.2 1521900.3 0 337.2296_108.6 C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823 Prostaglandin B1;PGB1;Leukotriene B4;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyicosa-681014-tetraenoate;LTB4;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1013-dienoate;Prostaglandin A1;PGA1;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1113-dienoate;Prostaglandin C1;8(R)-HPETE;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyicosa-591114-tetraenoate;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoate;Hepoxilin A3;5(S)-HPETE;5(S)-Hydroperoxy-6-trans-81114-cis-eicosatetraenoic acid;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoate;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoic acid;(5S6E8Z11Z14Z)-5-Hydroperoxyicosa-681114-tetraenoate;12(S)-HPETE;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoate;12-Hydroperoxyeicosatetraenoate;12-Hydroperoxyicosatetraenoate;12-Hydroperoxyeicosatetraenoic acid;12-Hydroperoxyicosatetraenoic acid;15(S)-HPETE;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoic acid;15-Hydroperoxyeicosatetraenoate;15-Hydroperoxyicosatetraenoate;15-Hydroperoxyeicosatetraenoic acid;15-Hydroperoxyicosatetraenoic acid;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoate;Diterpenoid SP-II;Portulal;15H-1112-EETA;15-Hydroxy-1112-epoxyeicosatrienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyeicosa-5813-trienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyicosa-5813-trienoic acid;Hepoxilin A3;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;Hepoxilin B3;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyicosa-5814-trienoic acid;12(R)-HPETE;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyicosa-581014-tetraenoic acid;11H-1415-EETA;11-Hydroxy-1415-EETA;11-Hydroxy-1415-epoxyeicosatrienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyicosa-5812-trienoic acid;11(R)-HPETE;(5Z8Z12E14Z)-(11R)-Hydroperoxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroperoxyicosa-581214-tetraenoic acid;9(S)-HPETE;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyicosa-571114-tetraenoic acid;8(S)-HPETE;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyicosa-591114-tetraenoic acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N;InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N;InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N;InChIKey=PUIBPGHAXSCVRF-AVAGBFCCNA-N;NA;NA;InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N;InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N;InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N;NA;NA;InChIKey=GELFSVXLSDZDHE-YZSNCDGGSA-N;InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N;InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N;InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N;InChIKey=WLMZMBKVRPUYIG-LTCHCNGXSA-N;InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N;NA;InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N 337.2296 108.6 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 337.2371_240.3 12634507.6 5790237.8 5618081.2 7637877.9 9653193.8 8497142.4 2671276.6 5349684.4 11315059.2 19983221 14806948.9 5573133.6 8747269.2 908009.3 7997000.7 3692677.6 4201289.8 4985841.6 16414493.1 22016213.6 18293346.8 14435064.7 680510.8 6215013.6 8463691.1 9134960.2 7862246.1 5710954.1 11126951.1 7991511.1 8487408.8 12295655.7 19272093 16664069.1 3508524.7 12690621.8 12292036.3 7483181.4 4698561.9 6162387.6 661095.2 9697031.7 6872684.1 19389173.2 14979206.4 3763755.2 15551551.1 3733973.9 7300285.6 5454807.8 5237187.8 6327003.3 12870021.8 11757423.1 6759048.5 6072140 11847449.2 12490372 10725165.7 12623818.8 3544691.9 12300289.9 7292033.3 5905265.5 3278758.8 10110575.7 1705057.8 3796674.3 20116419.6 22281766.1 13738550.3 14572648.2 7657061.9 20621867.6 2640569.8 5204799 5240367.5 6661596.1 4669409.1 12075222.1 9550928.9 12582266.2 13332668.1 4501252.7 9170510.4 2611799.4 7603880.6 3387018.9 12323437.9 9013990.7 4533986.5 4384908.6 13964091.4 11886748.3 11472458.5 3482241.2 18697040.1 2822643.8 2990199.7 3115151.6 4208559.9 6659253 7696306.9 6220267.7 17777178.1 12069767.7 8545976.9 6663971.6 22970140.2 8986463.9 4291688.7 4563474.6 18646609 4307936.7 21741032.4 3186657.6 15813972.5 11989078.1 6095856.3 10041202.1 2879239 14265972.6 19942549.7 7473923.3 16421819.1 16815380.9 4550375.6 6939210.8 11408945.9 5247139 5242977.7 13472939.9 5853705.8 5574665.4 5353149.2 9851763.9 5685558 2914287.2 7502377 12437035 5929010.7 7315782.3 3344344.3 3611685.8 7318860.4 13900875.6 6414227.6 6450923.3 4967858.4 3746221.8 6287033.7 5657058.2 4373766.3 4401039.5 8987908.2 3771046.8 7255221.6 4954088.5 4374278.6 5828154.9 4544775.2 6101977.1 7171027.8 19715834.9 12438022.6 10250915.3 13300732.4 14696543.9 8462149.6 7774951.7 11548416 6625986.4 6324565 8030434 5665205.4 3602911.5 11434271.8 3829907.3 24593142.3 11514774.1 9679402.8 7197300.1 6156559.4 9625638 25933758.2 9559180.4 5451532.2 5467826 7327728.4 14799932.4 3002436.7 10228574 17718535 16725434.7 17896688.3 8664141.2 8571615.2 3962145.8 3491547.5 2550552.9 6656226.2 6004113.7 11018910 13178997 5156690.3 7271725.4 9938911.3 6933070.9 4481621.3 10573800.1 13114878.6 19270608.7 13903319.4 4734154.7 9412687.4 7678903 29007137.1 9523832.2 5714233.2 9037464.5 12610636.2 10117948.3 4023151.3 7391405.3 14124700.5 12051853.3 5310998 5206407.9 14108528.2 7882332.9 20791662.9 9276554.1 8972827.7 9316876.2 0 8656251.9 1045773.5 12650023.7 6389591.3 9146536.5 1391133 15948036.1 4079582.2 4698792.9 2934252 3438435.8 5106144.9 337.2371_240.3 C06088;C09205;C14772;C14773;C14774;C14775 Aphidicolin;Zoapatanol;56-DHET;(8Z11Z14Z)-56-Dihydroxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Dihydroxyicosa-81114-trienoic acid;89-DHET;(5Z11Z14Z)-89-Dihydroxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Dihydroxyicosa-51114-trienoic acid;1112-DHET;(5Z8Z14Z)-1112-Dihydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Dihydroxyicosa-5814-trienoic acid;1415-DHET;(5Z8Z11Z)-1415-Dihydroxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Dihydroxyicosa-5811-trienoic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=GFNYAPAJUNPMGH-QNEBEIHSSA-N;InChIKey=DCJBINATHQHPKO-TYAUOURKSA-N;InChIKey=LRPPQRCHCPFBPE-KROJNAHFSA-N;InChIKey=SYAWGTIVOGUZMM-ILYOTBPNSA-N 337.2371 240.3 3;3;3;3;3;3 337.2578_173.8 0 0 88755.6 75771.4 0 155048.5 117599.1 0 183724.6 0 0 0 0 0 281147.4 0 0 0 0 0 0 257765.1 87658.7 178732.1 0 77251.3 63549.4 97378.1 0 117978.3 0 96161.9 251296 0 0 146663.9 242791.9 0 0 0 0 0 408765.6 0 0 117693 0 0 62164.7 70389.3 46696.2 52976.5 99960.3 108788.7 0 0 0 103906 409074.8 0 0 172199.4 0 0 0 203152.1 65445.9 0 194216.3 0 0 181744.6 0 0 122306.5 105909.4 0 0 0 0 169091.1 0 0 0 0 59541.2 159812.6 0 0 0 0 159768 0 0 0 0 0 116207.9 113530.9 71566.6 37991.3 64240 53650.7 84469.1 0 0 0 0 0 0 0 0 426403.1 0 165776.9 0 170584.4 138265 133457.2 0 0 277899.6 326920.1 59647.9 0 0 0 212488.1 74787.6 0 0 192209.2 85148.1 0 0 0 236464.4 0 0 142880.7 70731.9 0 0 0 0 0 56148.4 68307.6 302047.2 45807.4 76174.7 71991.7 0 185464.2 0 0 0 96623.2 195260 0 0 157285.6 307416.6 192509.7 111044.5 157238.2 0 0 61290.1 0 0 442365.4 0 71938.2 61921.9 93706.8 379734.6 0 0 0 0 0 0 0 0 0 0 207826.8 0 0 83850 0 0 0 105690.2 0 97191.9 110819 69566.3 99995.8 70078.3 64048.8 0 0 0 0 0 0 236938.8 0 213264.7 146373.7 0 0 0 0 397502.5 0 202418.2 0 0 0 65260.1 66745.3 0 0 51481.7 0 0 0 0 0 177051.1 0 0 0 0 0 0 0 0 0 93825.4 142484.3 397351.7 51067.1 0 337.2578_173.8 - - - - - 337.2578 173.8 4 337.873_143.6 591577.8 223887.1 204645 0 342250.5 546929.5 650353.9 434593.4 534052.5 701504.2 570110.1 653459.3 333956 681929 497317.8 616392.6 630678.3 651987.9 362853.6 286677.1 369766.1 568420.3 425540.2 404267.1 595784.2 0 217883.5 325674.6 468898.5 338117.6 336368.3 513471.1 274707.1 437214.8 341997.6 452402.5 609371.9 511883.8 520912.7 858130.1 830885.9 616261.9 710873.7 409747.2 781912.3 646048.8 841206.3 429535.9 210729.4 339543.8 0 90051.8 0 0 599006.9 173079.7 632504.9 709840.5 644815.1 618266.3 658417.8 484448.5 622110.1 301944.3 483815.2 523600.2 485418.3 591128 519993 591128.4 297483 352307.4 435289.1 673968.2 0 0 399886.1 493928.9 344276.5 476143.3 586626.6 361366.1 326793.1 629281 701090.6 447984.7 574143.9 772056.1 488330.3 604362.5 634645.4 750981.5 573736.1 679351.8 518373.1 600579.6 704681.1 98224.9 192931.9 204195.4 273962.4 169947.1 208136.5 678158.9 709003.4 614143.6 629974.9 460411.9 657360.1 308946.1 571116.6 519357.6 634446.3 623191.5 630825.4 304926 606202.1 736043.6 566478.3 615806.5 402116.7 437214.1 390663.7 162117.9 428785.7 693354.2 313121.7 470172.4 570547.3 555208 442479.3 533649.8 382107.5 381311.3 635468.4 624916.4 784274.1 344619.1 320280.5 756913.9 778306.5 672021.6 621175.5 833943.9 586241.4 604260 194847.9 289674.7 329378 443519.2 360645 323960.7 496512.1 394390.6 489012.9 701384.2 384896.4 486389.6 299072.4 447189.8 636139.7 346181.6 555236.8 342766.7 341853.8 267928.3 781041.8 449200.3 514563.6 701371.3 673397.1 288130.9 771047.9 191731 208350.9 387946.3 649717.3 724428.6 606901.5 542621.8 744815.7 607976.5 744992.8 698136.3 587534.7 363165.1 616404.3 405635 688655.6 206812.7 909505.1 772232.7 478101.5 617682.8 489254.4 536772.2 286901 248552.6 387448.7 186244 190587.3 333911.5 645512.3 684162.4 493790.1 724903.8 465144.1 567248.2 638910.8 483468.2 259804.4 525706.2 423961.4 692273.5 643011.2 491909.8 764499.6 674014.6 664892.3 645106.8 595357.3 597363.4 252260.4 194392.4 140244.2 465208 685005.2 686096.3 611095.1 744737.5 485179.3 773836.1 760314 578890.4 394156.3 368481.1 707369.8 371616.4 414917.6 686587.5 449483.4 524008.1 506020.9 317031 374114.6 244668.9 221552.1 337.873_143.6 - - - - - 337.873 143.6 4 338.1035_78.3 0 1302130.5 2679746.7 2991482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3554217.9 1427121.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1776151.3 3193997 1595963.2 727549.5 2839501.9 3170560.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3517462.9 3321542.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3031471.6 2906444.9 967922.6 1033157.3 2872173.3 2721087.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2765851.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3968879.7 4113188.2 1350973.9 1243178.1 2447193.7 1452461.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3086362.9 2569624.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4211040.2 4154407.4 1196480.9 808346.4 2969103.8 3101488.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3240404 3191036.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2462658 3225447.6 924840.9 0 338.1035_78.3 C09187;C18815 Evodiamine;Triticonazole M+Cl;M+Na-2H Multiple NA;NA 338.1035 78.3 4;4 338.1971_176.7 456025.3 710387 690893.9 778210.3 735046.9 679603.8 712143.6 731824.5 722339.1 778561.1 672899.7 711584.8 727804.1 667415.6 671351.2 799230 1006585.2 629608.6 900063 706910.4 771294.4 731119 645946.2 695428.9 663597.5 497997.9 694325.8 696900.8 690068.9 634420 805656.9 756431.1 657947.2 1035978.4 630165.2 648858.8 727782.3 888654.8 700874.7 705089 869985 700059.9 791130.9 583415.1 744189.3 697327.4 753490.7 743968.5 643353.9 701945.4 610838 699464.9 716926.9 633700.9 711404.4 705041.4 873935.7 689929 742574 754511.4 703956.4 636964.2 671479.1 680958 664283.8 696624.6 689998.3 871583.2 676343.9 662081.1 602620.1 715026.8 679696.9 749701.1 685136 641159.9 681109.3 748131.1 444419.5 671518.7 701979.6 751245.6 742980.1 720473.3 866351.6 701835.4 828974.2 690865.3 751823.5 1141442.3 734678.1 642538.3 870396.7 683106.9 751997.4 552712.6 708065.8 622075.6 623780.2 733974.1 572047 613764.5 617060.7 769187.3 641742.8 877442.8 661162.5 784767.8 670458.4 761256 737181.4 913150.9 764834.6 909585.4 864941.3 794373.6 687833.1 686698.2 702449.4 751598.6 814597.2 669539.7 744773 569805.3 644417.9 600747.7 626748 677700.7 695986.5 723770.8 647145.8 647306.8 728999.6 715672.3 621629.9 593618.3 674969.7 756067.5 932652.8 673730.3 737663.7 722889.9 678653.8 736497.9 866509.2 760893.1 451561 604596.6 623836.6 565243.1 726681.6 666975 881797.4 677010.7 1139858.7 676888.1 748745.4 748259 766368.9 673019.2 767950.3 762787.3 786102.6 694871.5 629862.5 659661.3 675102 721570.8 672323.8 878601.4 659575.9 770276.4 710095.9 571547.2 596385.3 720608 664575.2 677958.1 790919.7 622455.3 628840.4 711248.8 720852.8 714384.7 676123.7 740347.9 742954.9 800564.4 723485.2 695673.4 811378.5 813170.4 670025.5 623354.4 734543.1 631968.9 472324.4 745011.9 610939.6 540917.9 657408.7 667822.1 688702.5 715001.8 806470.3 707137.9 823287.8 717142.8 849917 842652.5 729551.2 713463.8 718600.2 784823.4 817016.3 828197.3 758120.7 712121.3 664348.5 717254.7 640930 864873.3 620331.3 685638.5 695081.2 867597.7 769934.4 728174.8 660524.3 764933.7 768412 636779.5 893931.1 699653.8 522473.1 788290.7 567533 840957.5 619862.9 729201.8 632169.2 701823.8 767739.8 516790.1 590421.8 525232.3 561026.4 338.1971_176.7 - - - - - 338.1971 176.7 4 338.1974_295.1 783866 1324151.1 1208455.6 1160560.2 1346265.5 451407 626607.6 73843.4 754335.2 1089476.2 1096324.9 787724.4 660794.2 883686.1 1097638.7 1150089.8 939781.1 906947.8 787957.5 1100304.6 504141 785323.1 645795.1 296248.1 847156.8 1117045.6 365717.8 985474.8 697652.8 869113.2 1010845.8 1521355.3 435807.3 1078806.2 754787.7 818082.1 955734.4 680176.1 281788 303401.9 335744.3 770474.7 819876.2 200314.3 224523.4 361004.6 424902.9 893248 228398 460091.9 987315 388942.5 766525.3 815482.9 808143.2 786444.4 887108.8 987756.4 789893.6 1010081.2 731941.8 1587363.9 1104227.1 531869.7 321921.6 692551.5 635556.1 585698.2 1311531.2 619153.1 690126.2 828818.6 351223 213770.1 625228.7 720885.3 443467.3 1031829.9 270794 192467.8 974994.8 947662.7 1235583.1 488699 1028052 329529.7 553019.1 633811.6 1087960.6 1705143.1 897478.1 394706.1 621586.5 385227.8 933094.6 808841.3 1436045.9 705381.4 436752 674261.3 688510.2 577006.9 894465.8 303324 741395.5 276928.7 654343.2 849474.7 1604952.7 550565.5 821723.6 767391.5 477979 634241.9 103618.2 503312.7 885663.3 1162028.6 506672 272659.7 1084805.7 1351653.2 785963.4 957676.6 613302.6 451208.7 889942 1324505.5 477658 844050.9 1606319.5 1463190.9 620057.2 916978.5 692336.4 579011.1 877979.9 1088961.7 996340.4 632719.1 382486.7 414167.2 258865.6 676919.3 704387.9 617231.3 1379477.4 563188.9 557684.7 1212174.5 1124608.8 1136189.1 406186.2 179622.6 465258.9 418481.7 941238 1219204.4 669553.1 731604.5 573412.8 799820.2 998893.3 1464942.1 795247.9 1104181.2 488265.4 1137057.5 70770.8 1187560 555200.1 1203511.7 143178.8 669073.5 1229254.6 896596.9 316251.4 509859.1 473373.1 692140.1 861982 497321.9 357217.7 421970.9 1192763.2 1294188.6 782345.3 589156.6 846663.8 804167.7 1268001.2 1042137.2 1092601.3 674712 405506.7 454414.6 336334.1 928174.3 562354.9 742649.3 1460578.1 908370.7 999269.1 612507.4 1244011.3 675092.1 808567.8 352301.4 1148295.6 1031234.8 1832512.2 525874.9 386371.8 369003.5 1302351.6 831320.8 858828.6 714219 1106428.1 639485.9 723456.9 269323 609913.6 974925.8 563595.9 672288 524026.7 1348511.1 578679.2 810277.1 411170 587099.3 339531.4 368878.9 594019.6 824019.4 461448 865302.6 443622.4 873988 355097.4 222459.7 1002091.9 1207965 448966.7 1385738.9 859401.6 338.1974_295.1 - - - - - 338.1974 295.1 4 338.2092_183.3 0 2616497.8 1504772.7 1429294.6 548930.3 405164.5 647783.7 0 0 0 446461.4 386351.5 0 1385674.5 568620.2 0 0 396986.8 327261.4 0 0 236131.7 416525.4 392701.3 322141.8 390474.8 382491.4 374903.1 957810.9 532744.8 0 6515.2 0 0 283523.6 752352.8 444959.8 0 0 0 452900.3 476428.6 0 143932.4 0 825511.2 0 406912.5 188820.5 253941.6 498505.6 198592 356323.1 356891.7 301644.2 316853.8 417367.9 349225.3 310068.4 172928.5 408567.3 283911.8 511482.3 6652170.8 359757.3 0 266123.3 0 489036.2 520099.2 414787.2 330275.8 230376 268815.4 385692.4 490574.8 527468.9 417425 279363 811342.8 226857 517406.7 512532.1 585882.9 185763.8 220080.3 225560.5 215526 222286.2 0 344080.6 311620.2 270223.2 219517.5 228418.2 267161.5 836211.6 358217.3 370381.7 194109.5 0 499869 477237.7 0 1051862.2 0 297720.1 0 0 0 1394986.6 0 0 0 0 610883 2861985.7 360450.3 1662352.7 0 0 0 83466.8 760399.8 1929822.3 113367.8 0 105971.7 39752 0 1375374.6 658953.1 459347.4 0 1644589.4 1080362.7 0 0 0 0 371570.5 447448.7 442545.5 0 132538.5 0 228475.9 232986.9 258731.3 978595.4 0 60619.5 0 126960.4 0 540778.4 0 0 0 206461.5 839399.1 0 1071990.9 163641.4 331592.2 678252.7 0 0 3202042.1 0 111258 0 1091732.7 64801.8 85238.9 1399545.2 1679063.4 1573577.1 0 1343678.9 648415.6 495628.6 0 0 0 0 0 0 0 0 0 457338.8 0 0 0 781713.4 494110.9 415045.2 0 669791.4 0 0 775781.5 188679.2 116266.9 239844.7 930583.5 256413.8 1007989.7 125247.6 292655.9 0 0 201419.9 0 916227.1 293636.8 523310.9 2335701.7 0 0 0 0 0 0 0 1176880 0 405449 0 0 0 0 516209.9 0 741999.4 130147.2 0 249459.4 0 0 0 0 0 0 3590033.9 0 338.2092_183.3 C09725;C18880 Shiromodiol diacetate;Piperonyl butoxide M_[-0];M_[-0] Multiple NA;NA 338.2092 183.3 2;2 338.2335_233.3 5451082.1 567818.3 447444.9 473849.2 1112823.9 422447.2 166048.6 2212344.2 471938.7 2077861.4 779558.1 539436 611620.8 283680.7 504944.6 814719.3 623460.8 1276201.9 808033.9 1833065.3 3345978.6 628248.8 206473.8 411217 853762.7 588712.4 508831 506121.9 568544.5 1064587.7 859625.1 331081.4 1622241.2 1213948.5 354433.5 1079584.9 1037411.4 774243.6 0 480167.2 0 237655.7 733100.7 456406 420629.6 0 607060.1 0 222928.5 177088 392181.8 96541.8 1037774.7 259042.5 0 211374.6 1380566.3 1040549.7 2661951.7 529437.9 446796 602891.1 0 0 282730 990891.8 0 0 552493.6 1401701.9 452089.7 1265579.4 0 722696.5 300392.8 207005 0 795229 296119.9 970039.3 269023.2 0 2049592.3 0 0 0 259985.4 0 344763.8 0 0 765999.3 101523.4 1929609.8 0 0 1886719.2 985752.7 2573111.2 202178.9 0 540320.1 25164.6 0 2573718.4 1103430.3 3035062.9 148465.8 1610458.3 1508146.1 0 0 0 1890953.1 1386498.2 0 1974628.8 350193.6 522404.8 341222 0 346478.4 1216826.2 847841.4 950746.3 1006436.9 132351.2 0 560112 177163.1 0 1645826.8 622557.2 1854813.2 0 19641.3 1289879.3 0 919848.1 854849.9 0 227576.1 973725.6 0 0 247354.4 358407.7 489244 0 629588.6 0 1147172.7 145264.4 0 354231.6 0 342296.5 1711709 1120507.2 401465.7 1944092.3 0 2315949.2 477667.7 560971 476504 503299.7 415859 0 1359272.9 81830 0 0 0 912942.3 0 580517.2 0 1148540.1 0 2242278.3 0 0 380870.1 1831223.8 0 0 0 0 47789.2 0 0 3938754.2 672246.6 417156.2 0 415946 0 0 19438.2 82899 0 180048.5 456799.2 0 0 443711.4 647575.8 0 510519.5 0 0 0 0 270664.9 0 1056761.1 264715.2 69546.6 847381.9 829408.9 880477.9 0 944916.3 813503.6 0 0 2118818.8 728747.1 0 382893.5 0 0 629177 0 311227.7 0 214569.5 1165725.5 3010304.6 0 411810.8 0 840045.1 2946095.8 180964.6 2880557 338.2335_233.3 - - - - - 338.2335 233.3 4 338.2412_231.1 1098811.3 531413.1 428421.8 868063 751174.1 917659.8 339879 543342.2 963078.2 1894761.5 1638192.3 434182.2 544327.5 783153.4 535600.7 1100801.6 585789.7 993516.5 273290.1 1339341.9 2112357.8 1235320.1 294647.3 391914.9 985084.1 751833.6 641539.6 833498.7 1359477.9 1358228.3 870552.3 978718.9 1535977.6 1479284.4 442820.2 1283444.6 814700.3 803151.4 482657.7 1068473.1 158002.1 592870.1 1355107.9 1526566.1 794347.4 485942 786354.4 505754.6 431836.1 502459 484530.2 471757.4 758364.6 783618.6 629669.2 1244163.3 1647293.3 944625.9 320930.3 1174797.7 751852.6 946124.3 421675.8 0 1211976.2 1911832.1 452265.4 535206.4 918141.1 1457202 752776.9 986484.8 590295.9 1082422.1 1614874 630337.9 125263.3 528353.8 594652.8 1143949.9 1604021.3 991801.9 542075.9 318898.3 1414153.3 507180.7 846598.4 208750.6 1034291.7 1133748.8 630220.9 432029.7 691014 373077.8 1052012 1129720.1 1677199.9 314249.9 760437.5 464092.6 365772.3 397545.7 406519.4 655413.2 1073570.1 674345.7 1060067.6 969412.5 1034867.5 1761550.1 515805.9 547420.6 1037434.6 755342.6 2000811 331630.6 1235828.3 839144.3 589432.2 738497.6 795604.6 1149930.1 1033638.5 545870.4 734685.3 2175052.5 1145757.5 439488.7 662461.2 426324.4 656013 1837638 811801.6 849994.7 841990 458028.3 440957.3 0 927555.5 833684.4 686653.5 867239.4 347079.7 982604.8 1008430.8 1894579.1 484606.5 456505.8 865729.6 826359.9 557111.1 590870.7 544204.5 695390.8 1543676.4 384053.7 629999.3 754357 605474.8 1637912.8 657748.2 600656.2 404405 1191608 587507.2 1557792.2 897321.5 1438887.3 776762.5 553933.8 1729035.3 1781772.9 694444 619276.1 495336.7 701140.1 1125597.6 399755.7 1065016.1 959280.9 584819.2 626613.9 403979.3 1006618.8 1655794.5 410351.6 828161 651907.7 391325.8 1910067.2 273001.5 272451.1 903801.2 1143688.2 1212759.5 891480.9 706567.3 574044.6 880781.7 800564 722402.8 319646.1 857889.8 1127810.4 630045.5 758615.5 582074.2 1241517.7 481954.9 738112.1 1107731.6 2249279.8 1028053.9 1036908.1 660069.4 508601 2442666.4 751854.5 248319 511473.1 1235692.9 907430.5 589993.4 459038.9 1078152.4 786278.1 690692.7 998648.5 702737.6 0 991523.4 757304.4 618205 1297446.1 0 970435.2 530413.1 881211.9 682901.7 801332.5 995604.9 1318194.2 683273.8 698060 808257.5 658565.2 0 338.2412_231.1 C11328 Leucyl-leucyl-norleucine M-H2O-H Unique NA 338.2412 231.1 4 338.2702_182.8 809246 590463.2 986698 928035.3 1256990 1046343.3 1234657.5 1030225.8 2169638.3 2394356.5 1432462.1 936385.6 700380.5 692023.4 2744802.2 858505.7 1086432.7 1614760.8 1780533 1800737.8 2498966.5 2040160.5 1173176.3 1690562 1280776.8 1002737.5 1015600 1266559.2 1740578.3 1469829.3 1386494 1278639.3 1806641.9 2086016.9 944165 1341955.7 2082563.8 1038638.3 1396527.3 1324033.8 520280.4 1120449.3 2901540.6 1710940 2267137.1 1071266.2 1047150.1 1572252.2 898259.2 865276.1 727623.1 653669.5 1026205.3 995388.6 962787.9 1443371.2 1855533.8 1631092.6 1910655 1074907.1 1306503.7 1874351.4 1024731.3 865494.5 1340234.2 2335755.1 609531.3 1303434.6 2176313.8 2097361.8 1718146.3 2102707.3 1433823.1 1509259 1143118.1 1095616.6 1310889.9 1498468.4 2603608.9 1656066.3 1677276.5 1314387.3 1254479.3 393509.5 1104135.5 561328.8 1270500.1 918713.4 1274561.3 1308712.2 1127978.3 1579947.6 929060.6 1286667.9 661344.5 2907521.6 1988005.1 1036670.9 1021589.6 915787.2 681210 857570.6 904696.2 1075106 1608479.5 1109896.1 2691627.8 1588766.5 1902263.5 1656475.7 1256947.7 1202394.2 1650932.8 1257934.1 1924359 1060603.7 1664130.3 1972258 1808586.2 1197573.1 437118.9 2669121.2 2990268.8 903715 1565463.7 1422111.7 1970461.6 2237973.2 1200769.4 1225187.7 1019565.3 2266877.8 1193249.1 1378277.4 1117427 1426422.8 2124139.6 0 1120071.9 2001579 1061031.2 1481014.2 545270.9 443229.7 1311035.2 1159539.9 952844.5 973691.2 594237.9 737932.5 955207.6 971490 918279.2 694234 1869846.4 945999.7 1532693 1357146.6 1202497.5 1403189.8 1230790.3 1362928.8 2831270.8 1965588.6 1498417.1 2398796.1 1238884.1 1217611.1 1027550.2 1449645.6 1613321.9 1771619.4 1124561.9 931339.1 923553.8 1419208.7 3666327.8 1212166.8 1483523.1 976687.2 1078194.9 1219340.4 1076036.3 1702772.6 1715526.8 842993.8 2037721.6 2155245.4 1082668.7 1174468.5 750318.7 781127 1576079 2152677.6 1715208.6 880661 1192036.5 1271509.4 718552.3 865099.7 1046923 1069441.3 1749007.7 911508.4 1209972 1647007.4 1076838.1 1162288.7 2672958.1 1064685.7 1535522.7 1792622.6 1959291.5 1171410.5 970504.1 1405715.1 4255699.8 1656269.8 1161635.8 1343307.9 2045256.1 1149427.6 1066371.9 1010469 827641.5 1327219.2 1324042.1 921556.2 1171881.4 1143297.1 1921645.5 1247349 1379236 1089044.1 0 1739228.7 848187.1 1560616.9 1689872.7 1310024.1 925919.5 1623076.2 1643299.5 1085454.2 1052811.8 838152.4 1025895.3 338.2702_182.8 C12144 Phytosphingosine;4-D-Hydroxysphinganine M+Na-2H Unique InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N 338.2702 182.8 4 338.782_25.1 1363782.5 247678 0 3518589.3 448412.4 0 1078313.1 1055149.4 525333 0 246443.5 939037.5 1168928.9 693506.9 1253576.7 682694.7 873729.9 450267.1 1081583.4 876583.1 1535265.8 318911.3 789766.3 928006.1 712943.3 0 0 533371.9 1370152 753001.7 739028.5 497158.8 585784.4 880505.6 1137590.2 499234.3 473829.5 982368.9 974112.9 386189.2 794267.6 793453.8 874503.2 325236.3 471476 685538 233032.4 1106808.7 0 0 0 0 2365060.3 2209433 318104.2 930712.7 219291.3 1679086.6 1196644.6 1161010.2 1203259.7 820719.5 465216.2 797667.8 765412.7 1033133.8 262641.9 958894.9 0 971379.4 924350.3 774439.9 573579.1 565352.9 1702240.4 2091015.7 611222.6 413130.2 312243.9 537153.1 735283.4 905892.3 1164939.8 476496.2 229009.6 383485.7 793644.2 586481.1 700219.9 377751.1 701566.9 350574.8 597581.2 658087.9 683911.1 367839.8 546982.8 0 2078633.5 0 0 2411616 2707784.8 917684.9 1126050.1 627352.8 785647.4 648303.9 841280.9 692147.3 686723.4 791495.5 488640 561988.6 799705.4 556037.2 984726 1351026.1 454854.5 833759.4 797400.9 468332.7 589393.2 1803882.2 0 658192.2 566456.4 679710.2 696195.9 479440.8 894932.2 630916.5 1093553.9 457887.4 477124.8 606863.6 331672.8 0 603699.9 493050.3 356171.7 529295.6 452232.9 547145.7 655201.7 903638.5 2134680.1 2086274.4 0 2848971.7 2250986.8 1917350.4 777807.5 624314 0 970499.9 854842.5 0 488851.2 1047411.1 608967.4 634606.7 843478.3 615348.2 640730.7 931004.2 595211.4 587578.1 765331.6 433357 685525.4 663590.5 736480 1558979.5 1437131.7 573201.2 597803.4 355996 616675.8 407479.9 293447.7 764398.4 289675.4 466158.4 1514209 717329.4 1629138.1 527958.2 546194.9 432497.7 340931.3 376022.4 529452.4 976059.7 959343.7 656660.9 0 1116174.5 0 0 2505722.4 1499210.4 287403.4 570493.8 859978.3 1121523.3 423055 1219573.7 589193.4 993205 804792.9 1298750.3 391352.9 276846.8 923360.2 428572.1 431292 569641 499786.7 784327.9 402103.1 510344.4 0 1486627.5 436016.3 1362437.2 887880.2 825152.6 480728 701908.1 707929.4 351507.5 702321.4 548496.2 0 518489 547371.2 559056.6 702364.5 908402.4 602755.7 636051.4 556353.9 1027019.6 1544241.5 2799026.3 1051359.1 338.782_25.1 - - - - - 338.782 25.1 4 338.7854_22 33111357.9 8930052.7 19510364.2 20190002.3 29692872.6 34539465.5 34298784.7 30088864.3 33011700.6 26783346.5 41719741.7 36246191.8 33456540.3 30285083.8 34348135.7 32555886.7 33413330.9 31323831.4 34488042.8 32178953 36766437.2 32657267.9 28100149.2 41319838.7 37237628.8 19778904.9 18460023.3 27700760 38943355.6 37548991.3 32649487.5 31916774.4 38072030.2 30349750.4 52108418.8 33657173.4 33569687.8 36701904.1 31986963.1 32327062 35439684.2 30377230.6 31792634 27272906 26145121 34641140.9 32816347 27149226.2 18906193 17391289.7 8677861.1 10276426.5 21337716.6 19033805.2 31894101.3 37218895.3 34402437.3 32677288.2 36141704.5 32146991.1 37552155.5 40588668.8 37150026.1 30783641.9 37502678.8 41297685.1 32782524 34651686.8 44044066 37956708 32827901.1 31248877.9 32415709.6 38662896.8 17920291.8 19240012.2 34974762.1 38145670.8 33935573.7 34189728.6 35719307.2 41479113.2 39253686.2 32646082.6 33740712.3 28379912 34091429.2 30920362.1 32714233.3 27063024 36475218.8 28379189.1 23251757 32973160.7 30632893.4 29184684.3 29521660.1 15467751.2 16815902.9 8400805.7 12718442 18877571.1 18530528.9 34237855.3 36930780.6 34495144 35557198.1 30627843 38077303.6 33470138.3 38244310 34280256.8 37481864.6 32399291.6 36056873.6 31182072.7 40331150.9 33555386.5 29957640.5 29764823 29506207.5 42709960.1 30640662.9 20297270.3 34878937.9 32194571.1 41820383.6 31443352.6 33776527.3 30639306.2 31917969.6 31892260.1 35949490.3 32878383.3 30665648.4 33641459.5 31328089.8 17791800.7 33379156.3 31277293.1 32319000.6 31388874.5 28489426.2 26702002.9 35665013.9 47472246.7 28152480.2 30766487.9 14913499.9 11060029 21803320.5 13207295.9 31033859.4 30921062.1 48689876.9 32304565.3 31823789.8 28205688.9 24986400.5 36524055.7 27974595.7 29979102 33244655.6 36430491.1 42863608.4 53174943.1 29326788.4 31145287.6 36580908.9 37300361.1 31132836 36852082.9 36389666.5 25901450.8 14561627.6 36633228.8 36972467.1 35824034.1 30821069.8 35623731.9 37296681.6 30916913.7 30902531.7 31596910.1 26673532.9 28603960.7 32385096.1 26578049.8 33999327.4 33339749.1 27708994.2 30490146.2 27247464.1 29846435.1 33815122.8 29807035.6 28343740.7 19665880.3 11492105.1 10469065.6 18977056.8 18481345.3 39929917.2 39008604.2 38206382.4 36370332.6 37044280.8 40874817.9 36582726.9 38737679.7 37048743.2 36879055.9 34847040.6 36405932.9 36204313.5 38120312.9 31824718.9 34257145 35384553.9 36689649.6 31184653.7 37241177.1 20981783.5 18383921.2 35461736.4 30947778.5 38103560.3 34911996.8 30263576.3 36290245.7 34537458.4 23697461.4 29715605.6 29889933.4 20533839.1 28871297.7 28440176.1 30099129.2 33805274.7 32456473.4 33814575.1 29593487.5 26773448.3 17496875.5 15666485.8 10599457 27766654.7 338.7854_22 - - - - - 338.7854 22 4 338.8545_37.3 1219054.6 0 0 0 0 0 760408.3 122042.8 2004858.8 2136905.4 2252726 0 0 1350210.9 1794285.6 0 1007763 2550702.4 0 1265193.4 1210460.5 0 2491699.5 0 132715.9 0 0 3001353.2 722110.3 1949924.6 0 1444795.2 0 0 47213.4 0 0 0 0 0 0 0 0 903626.8 0 751836.2 3366425.8 0 0 0 0 0 0 0 1195622 1144549.6 1428889.2 702320.3 1128711.7 1587001.6 1005624.5 1515985.7 1210758.4 780088.6 1223854 1029084 1167938.5 934199.6 1859270.8 2416812 1004046.9 1003242.8 999480.8 1178685.7 0 0 1536880 996196.8 988066.6 2134221.3 802756.9 2953712.3 1140130.9 1206203.7 1766193.4 969474.1 1638948.5 991930.6 7773086 876843.3 968081.5 1561259.9 1622171.1 1170585 1355849.9 981832.6 767993.3 0 0 0 0 0 0 738306.4 915858.7 971553.7 1019885.9 852395.3 2876588.2 1764169 1065927.3 857354.9 1180566.7 1374385 952269.1 471267.2 1025208.5 0 2102188.8 1669314.6 0 1842028.4 0 0 1054244.8 0 0 0 1371154.7 601133.3 213211.6 0 996845.4 4069163.3 850988.9 0 1449060.8 0 1623221.1 1506430.2 460976.1 1178874 1227927.1 1547188.6 3672089.1 1301523.5 0 0 0 0 0 0 3389529.4 0 0 0 0 0 0 200920.2 821295.9 1188398.2 0 0 0 3493122.2 864035.9 0 0 0 340614.9 0 0 0 0 0 1473139.2 1820139.8 2372576 2326562.1 1210752 140984.4 0 1681641.1 0 0 371468.8 0 455468.5 831706.8 0 1718917.7 2087451.2 0 715050.3 1438726 0 0 0 0 0 0 729037.8 2187943.4 440462.7 2953574.4 1535025.2 2635451.6 551208.8 969197.4 851301.3 762261.2 2635473.2 2489572.9 1124374 2519669 559927.8 1369948.7 443263 1892791 2343267 2309396.5 0 0 1591359.3 1269187.5 248891.6 698959.7 309091.8 161165.7 590658.1 2484447 1230443.3 861193.8 0 352149 2258458.9 193589.8 2334597.3 853829.6 385954 2464918.5 2903051.6 0 0 0 0 338.8545_37.3 - - - - - 338.8545 37.3 4 338.867_27.3 2788042.8 10373001.9 5478480.1 6939104.8 2393036.5 3084877.3 3210312.8 4660774.2 7072957.3 2276112.4 9823608 2993885.9 0 4398606.9 0 4028904.2 7478803.9 5094521.5 4635810.2 6349389.2 2801081.4 3281370 0 438728.8 2110599.6 6020696.3 5298151.3 3985479.8 3590150.2 3815539.5 6677899 3432791.2 4190425.7 803554.8 0 3349744 2869145.7 4830832.2 2449849.6 5230549 0 2850157.2 3307386.6 2956404.5 5886868.2 1508152.7 1602375 0 6997204.3 6831442.8 11700145.1 10855897.3 5804324.6 5200369.3 3117066.5 3135549.2 2840075.2 4670205.2 2159845.4 1451456.5 2143489.5 3064342 6084023.9 0 3545546.5 0 0 2435572.3 3257055.1 1919159.6 0 4646880.4 0 3782318.1 5530423.9 6577812 3016797.4 5168401.2 2368946.2 3293342.5 3187387.3 3134503.6 4051309.4 3654347 0 4754757.2 2846499.4 2024256.9 3229921.3 11127436.9 0 0 2009367.9 0 0 3068363.4 2730155.4 6745752.3 8715837.6 10685719.6 10903100 6750845 7003305 3682134.9 3461576.2 0 3138594.4 3533452.2 6912529.3 961872.7 5191642.8 9332815.5 5261419.1 4207211.5 5814299.3 1588980.3 0 3496097.6 5393652.5 3313579.3 0 4299583.2 1155714.2 7077470.8 0 1053223.1 0 0 1732677.6 0 2716479.5 4488981.2 4120102.3 102179.9 3730027.3 4359693.5 0 0 0 0 0 2437328.4 0 1185768.7 6983179.8 5242615.8 3837767 4284840.3 7788136.1 12513352.5 7749182.9 9338415.6 945745.1 3635095.2 3255849.9 4288707.7 3402711.7 2955628.3 3847410.6 3375848.5 3324548.7 5062865.3 4346128.4 2578940.2 4313273.1 0 2415197.7 5927035 2344179.5 1009554.2 4494402.7 5251021.7 0 8518698.5 8069743.7 2162660.9 943372.8 0 4896251.9 3455341.5 3219909.1 3014446 5635055.7 4150872.8 4635918 1897795.6 0 4528055.4 2542700.2 4184613.7 0 4100716.9 0 2353534.3 0 3164272.1 5614727.7 3516071.8 11664952.1 10053376 5779000.6 6151538.2 0 3485511.3 4695748.2 0 0 0 5141742.5 2624576.5 2385667.6 0 3653134.8 1058512.7 3740035.6 1852814.9 3152949.9 0 3834283.2 2926785.1 0 0 5799747.5 5383644.4 4634216.9 0 0 2223457.5 2640699.6 4207899.1 3823442.4 2728680.1 0 3023155.2 0 2211407.8 0 1757834.5 0 0 4101980.7 3422060.7 4212215.3 7482039.2 7948639.6 13629497.6 0 338.867_27.3 C19130 Tridiphane M+Na-2H Unique NA 338.867 27.3 4 338.8782_149.4 918198.9 141468.7 163772.7 200163.5 282819.3 506380.9 571433.9 540990.4 480942.8 494853 366178.9 546268.7 564034.5 467906.2 552947.3 537196.1 488623.5 470062.1 569252.9 553112.5 641478.1 582301.7 524408.7 435940.5 403238.5 103300.2 6996.8 317047.4 402462.8 373136.3 430356.9 511364.4 387480.1 628534.5 477151.1 558052.8 633925.8 382050.1 669618.7 673743.9 572292.8 652656.3 360961.2 656118.2 659315.5 431016.4 560219.6 589229.4 412326.5 450152.7 119527.4 0 0 0 483112.5 415902.1 282036.7 383425.1 488680.3 457557.7 586971.4 383299 507347.7 275542 521142.5 456338.4 562970.9 384610.9 335201.1 499409.6 272233.1 347264.2 540693.2 556792.8 98876.6 0 600631.8 561018.6 307946.5 569055.8 478819.5 609507.4 505532.9 633219.6 498906.1 637338.7 679083.9 222167.7 634833.4 402835.5 721807.9 383557.8 675847.5 554714.4 581091.1 833082.6 738845.7 234029.1 131631.5 0 0 239048.7 182708.5 504835.2 388956.1 498046 465095.1 458514.3 511073.6 296487.5 427138.4 435895.7 485528.2 289406 426516.7 513559.7 499895.2 479189.9 309732.4 390865.2 586034.3 383473.1 390426.2 324200.6 549393.2 454274.1 801147.3 653570.7 484316.8 520743.7 526857.8 357196.1 599273.4 478596.8 526937.4 380205.8 575972.3 641746.3 523229.2 542885.6 517915.7 632259.2 406911.6 651115.6 263355.9 355368.7 120975.8 171388 0 156904.4 65392.4 390579.5 537684.8 685976.2 745324.7 685472.2 682009.6 515639.4 669225.9 438660.1 500857.3 605837.2 585501 547566.8 268787.5 516518.7 626361.6 292881.9 330941.7 572292.3 619929.7 590553.3 508252.7 0 279243.6 444529.2 553226.3 516767.3 519412.8 409285.7 481438 598346.1 695037.6 385225.8 378994.7 649067.8 356876 550525.8 468780.3 657407.4 673453.6 652283.7 577694.9 720095.6 354118.1 452670 0 632896.7 46669.5 288149.2 219885.8 294812 522439.9 459057.3 406075.1 474021.8 407710.4 333343.6 386964.4 486184.7 436635.3 364742.3 323428.4 420574.5 429136.3 403423.5 409114.3 428827.4 548030.4 454121 446035.8 404751.6 276397 309513.1 369748.2 542531.7 459278.8 516592.6 432656 560695.2 445572.4 536934.1 642078.6 537451.4 1642420.2 698554.2 653866.1 477755 572683.6 594683.9 577042.2 637847.3 640432.9 378950.2 336345.8 315884.3 614291 338.8782_149.4 - - - - - 338.8782 149.4 4 338.8791_39.1 1096867.9 8153.6 0 0 863741.5 1368435.7 1069965.4 1092500.7 996839 1281000.1 1320648.9 874413.8 1204334.7 980854.6 1083883.7 1106157.2 1022521.6 1289666.7 1136380.8 1341091.8 856846.5 1265311.5 1187709 1592054.9 1170909 2570026.2 0 1048075.9 1506389.5 1244926.5 1124414.4 857941.2 868770.7 1274425 739815.9 1386985 1305481.4 1464638.1 1391203.4 1343326.6 1448887.3 1713954.7 1228380.6 1314278.3 1562716.3 1626427.8 1125037.5 862297.7 22964 514564.2 0 3156334.2 0 0 904710.5 1234807 882297.9 943001.5 1031461.9 813347.8 1027953 1245828.1 1195448.7 1097949.7 1229600.7 1219604.4 1037849.1 839164.3 1068425.7 1289785.4 1188455.3 998372.6 867550.6 990423.8 1393618.6 144730.1 1112646.4 908876.2 1028573.4 1014290.8 942391.8 1219173.8 1361838.4 788550.6 1234406.8 1011091 996086.6 1336099.7 1149108.1 998126.6 808910.3 846557.7 850176.2 1002984.3 1081100.5 1016582.9 890722.9 250007 1686695 3633805.1 0 0 2176811.7 975372.8 1045061.1 1097047.2 1005489.1 1266385.1 1993325.9 1495501.8 1352804.6 1403309.4 1786849.7 1416109.2 1676298.8 1107798.3 1231411.7 1408560.2 1459608.8 987711.1 1295454.3 1889311.1 1132966.5 0 1471503.8 618926.4 818153.8 1496562.4 1008469.6 801248.5 716330.5 1146764 1235359.4 1185662.7 1424643.7 540635.5 1210789.8 331610.5 1158998 1499283.6 737153 848923.2 985297.6 872975.3 1211507.3 1435146.9 0 41665.6 0 105000.1 151919.6 145346.1 598463.6 1192172.3 1661549.9 1087241.8 1047315.2 789490.1 815450.3 1615143.2 925139.9 708702.8 1073823.2 1713628.5 1075620.2 1660923.1 1343992 1394453.6 1185448.7 1152242.2 1160317.3 1589663.3 896733.6 190595.7 184208.9 1468639.8 1933993.7 1894989.3 1328454.3 1770078.3 1964197 1018711.4 1133355.4 1302719.3 1435202.3 1097276.5 677390.1 1041381.6 1642725.3 1078172.6 697562.7 1559396.6 577589.6 1243343.4 1369865.5 1067656.3 286341.7 228987.5 267840.5 82507.9 154333.7 67626.4 1656234.2 1530464.7 1176405.4 1459987 1198154.4 1824272.9 1504507.9 767745 1109542.4 1308547.6 1531935.6 1785860.3 1604300.6 1454489.3 1587726.3 657885.1 1787321.6 1624972.8 1103995.4 1567647.6 166435.3 1935549.7 1365051.3 1327219 1283194.2 1046991.6 1074455.4 1224424.6 711395.5 692602.3 780523.5 1298516.8 462656.8 768364.1 848469.6 914322.2 450897.7 1198392.8 1358818.4 776451 803699.2 250446 201306.7 249364.7 1986691.4 338.8791_39.1 - - - - - 338.8791 39.1 4 338.9298_103.5 2480560.6 1019487.7 934586.4 997995 3102519.8 3136080.1 3059606.8 2250957.5 2158248.3 2036425 1826469.2 2336763.6 3446903.4 3288836.1 3110304.9 3305020.3 3368075.5 1255373.6 2028680.2 3163636.4 3194240.3 2003387.3 2231967.8 2898560.4 3085286.9 206556.5 1094138.9 1637893.7 2796358 1725080.5 3107816.2 3008590.3 2120125.5 3358652.7 3475776.4 3098530.4 3014609.9 3138057.9 2947456.9 2692460.9 2730967 1383694.8 1699669.1 2853849.1 2618142 2400872 2745031 2773747.9 775307.2 1218349.6 883864 738259.1 459739.8 571775.7 1789107.1 2814057 3212255.2 2128105.2 2152548 2923018.6 2865875.9 1603613.9 2815026 2012851.6 2935481.7 2450690.9 2157824.2 2157424.3 2951764.3 1054418.3 1996247.5 3022377.7 2527223 3170374.2 751973.4 765256.8 3002394.9 2824293.6 2165095.9 1996426 2390749 2804363.4 2917703.7 3368375.3 3247975.4 3383411 3352081.4 2324262.2 2952616.3 2227189.7 3128661.7 2205687.4 1130350.8 3442553.1 2621532.3 3552004.4 3409735.5 1340339.5 1697064.8 1344719.3 1244339.8 964144.6 1468615.6 2398025.9 1073969.8 3130799.9 2826939.3 2874902.3 2044580.6 2556641.6 2781577.2 2774466.6 2726782.3 2829706 1413812.6 2165743.9 2963536.7 1189761.1 3027909.6 3053593.3 1243808.4 2819189.7 3154151.8 935195 2968219.9 3189012.3 3786405.8 3220585.9 3172007 2235856.8 3087816 2999936.6 2842443.9 1944996.7 3215110 2502933 3029240.6 2707239.6 3111402.8 3101999.5 3014835.6 3113694.8 1047225.3 2158267.5 2684239.8 1718591.9 641002.1 513053.6 584567.3 1626918.5 873532.1 2572693.6 2389471.4 712055.3 2114791.1 1930795.2 2593037.4 3584500.8 2424401.3 3300615.6 3364416.2 3438196.8 3403741.5 1529549.4 2004304.6 1649491.6 2374739.5 3317574.8 2738355 3376219.2 3480846.1 3341499.2 3277207.4 933090.8 2143498.5 2134372.3 3106962.3 3094407.2 1342776.7 2997119.2 1222679.5 3169573.3 3302675.1 3236197.1 1782309.7 2314185.5 2937610.4 2168940.3 1199115.8 2362204.5 2258465.3 2240624 1253035.6 2162095.3 3034095.9 3036743.3 644323.1 915580.4 1468827.3 1417382.3 1099066 764114.2 3244448.6 3215951 3197341.4 3243786.3 2094333.5 1811049.7 1703080 2660031.5 2656632.7 2729386.2 1755434.4 2586861.6 2717842.4 2721925.4 1895833.3 2873080.2 3022219.2 2926657 3131776.7 3082871.5 1410068.7 0 2115188.3 1978219.3 3155682.6 2246957 2460344.6 2277190.8 3446818.7 1897315.9 2463601.7 3747879.3 1677967 1474437.9 2360304 2313209.1 1253789 2371117.9 3489451.4 3725087.1 3838386.5 430209.8 1240526.8 1166055.6 1255560.1 338.9298_103.5 C14282 2-Furylmercury chloride M+Cl Unique NA 338.9298 103.5 4 338.9671_25.4 20269634.1 6161585 8611347.2 8551092.3 17715970.8 9457448.8 10461243.6 9776489.3 7975349.2 10568790.5 10370691.3 11959120.4 12655637.8 9619907.2 12030052.6 10974047.9 10110704.5 9984811.2 7674421.3 11773808.5 12365683.1 7023005.4 11191499.7 10345497.5 12371832.8 6419925.3 6067046.3 11150605.4 10993627.5 10754516.2 11640924.8 12030967.9 10598848.7 11424945.3 12125754.2 8469381.2 10774582.7 9948284.2 7382174.4 12624041.2 13294734.3 11354583.6 12660507.2 17681551.9 16317595.1 14396085.3 16745684.6 17134311.4 7545378.5 7821857.4 11507046.9 5968179.6 3850098.6 3769086.2 12740916.1 13560872.4 11300588.1 13845458.9 14954475.4 11356702.4 12420884.4 11270472.7 12663571.1 11856338.4 11869146.3 13012027 13966931.2 13632725.6 13189260.8 12409375 12710551.8 11184653.5 13660935.9 14219942.7 4770646.9 4461532.7 12342352.5 12141272.7 12553662.4 13500893 13897817.5 13695147.6 14769976 13011310.5 11963861.6 10587125.2 12429103.5 13385978.5 10845069.4 11386951.7 12371243.5 11190054.6 11000872.2 11927561.4 12636667.6 11270948.7 11350823 6259807 4803669.7 5177648.5 5329346.4 3937793.7 4613079.7 2748586.7 12071285.2 11212183.4 12679170.5 12505839.3 11007706.5 11512542.7 14277458.5 12862173.1 12223488.5 14208690.2 12319043.2 13636152.9 12005717.4 10565502.8 10257597.5 11538939.1 11860854.3 10057808.3 11009619 5821037.8 11420704 12677238.6 9846280.4 12494246.4 13304866.6 10505598.2 9938141.2 8553846.3 13205063.5 10880991.1 14090609 11458772.9 9861394.2 10489164.9 9447792.9 19658878.8 15847723.4 11814868.6 14740943.2 14263672.6 12942395.2 13196697.1 11095694.1 10324938.7 9036831.4 5681130.1 6992509.5 6188653.9 10000970.5 7058605.3 15588371 1682326.3 12371584.2 10983538.1 15511940.4 11582920 11190053 13494797.5 11924085.5 13102182.8 12156989.6 13175615.3 11664341.6 14327510.9 7946551.7 14353425.5 14771604.6 11670663.5 11367880.1 6819880.1 5843480.7 13476452.7 14391529.1 11140832 9024502.2 12865131.1 13699675.5 13419883.6 10682366 13801520.1 12969910.6 13416563 9260264.3 11512892 13511311 12086005.2 14600545.3 11988389.3 13450975 11147044.1 11401475.8 8732039.2 10368654 11864697.1 4817737.2 3725357 6080304.2 5289696.6 11484850.9 9692752.2 11983054.4 9329451.6 12656028.8 12088390 12239248.6 14218844 10389592.9 10762773.4 9511051.4 12515809.2 11412221.5 14996280.8 12077817.7 12372534.5 13609579 12998235.8 14951931.8 11194784.9 5915372.4 9501517.7 14659018.3 15489114.3 13614757.6 13261234.4 12178094.3 12964864.1 15875249.2 11847967.5 12528931.8 12600484.1 0 11113812 10552123.5 12448472.9 13487006.7 13874857.3 11777875.1 8093729.3 12570238.8 8026814.3 5611536.3 4993064.8 11505735.4 338.9671_25.4 C02543;C02914;C11499;C11537;C16069;C17205 Glycerone sulfate;Dihydroxyacetone sulfate;(S)-2-O-Sulfolactate;(S)-3-Sulfolactate;(2S)-3-Sulfolactate;(2R)-3-Sulfolactate;(R)-3-Sulfolactate;3-Sulfolactate;(R)-2-O-Sulfolactate 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;InChIKey=CQQGIWJSICOUON-RUOZJJLTNA-N;NA;NA;NA 338.9671 25.4 4;4;4;4;4;4 338.9953_25.1 2973849.5 5713056.1 0 581596.9 2071577.1 1778085.7 1291797.6 3463674.4 2242938.7 2000942.7 4259530.7 2150687.6 2556504.4 2246994.8 2330539 3079290.4 4400581.4 1761455.9 3387518.3 3464328.2 1943357.2 2010912.7 7399566.7 2182501.9 2566661.5 522308.7 2308310.2 1785200.7 3154346.2 5241473.4 4373612.5 4916858.6 1954248.9 2136082.8 3113409.7 4471230.3 2940368.8 2008489.7 5695860 1297877.7 1380140.5 5136636.1 2463278.3 1839069.5 6885070.8 2907511.8 2412243.4 4660745 1277460.4 1781599.4 1252012.8 0 4414378.8 1663155.2 6148453.9 4198559.4 2515375.3 1865338.3 3836123.1 3217094.3 3011179.7 4385199.7 3001851.2 2497531.2 2699496.3 5186374.8 2590635.5 2714665.9 1181598.5 1637700.7 3566659.7 2088405.2 3616150.6 2608493.6 380064.8 700382 3160775.5 2323779.3 2294000.6 2116965.6 1053648.9 2698070.6 2063125 2627291.8 3689629.7 3085721.5 1988312.5 2297702.1 1632488.7 3209150.5 5752511.1 1847853.8 8174516.4 2073504.1 1113673.1 2432578.7 1839534.8 2914819.2 3117404 6964940.4 1028062.9 6031919.6 4232593 1948477.4 2197500.9 3097399.7 4655400.9 1742935.9 2771620.6 2640015.3 2188338 8257717 2245047.6 1827635.8 3109789.8 2636291.5 1321392.7 3825531 2794551.1 2893647.9 1517888.3 3296154.5 3091517.8 4229000.2 4407637.6 4320057.1 2178989.5 1845207.5 1620981.6 2456005.6 2688785.6 1929166 2288734.3 1696503.2 2055497 914742.6 2425416.7 939162.8 1947236.6 1802534.2 2228121.4 2237620.6 2499540.4 4548492.8 7970253.4 2751830 0 2818706.9 3988479.4 0 1669938.4 0 2603597.2 4752731.4 3545835.9 884480.4 2489457.6 9892759.6 4457365.3 2832429.6 1569288 1885438.4 3261173.3 4858178.4 3040008 3495954.8 1963177.1 3500019.7 1522768.6 1501676 1675559.2 3081214.7 1784731.1 0 0 5338452.8 5141795.9 2446988.9 2052063.4 2623088.6 4953513.5 2412810 1844671.5 3554352.2 1556718.4 3178172.7 2416787.2 3035029.9 3760947.1 1785671.9 2904897.9 4573230.6 1871673 2308767.7 1621724.9 2341164.7 0 881260.5 0 0 6148177.8 3122908.4 2358461.6 5851419 2989880.5 1755637.8 2308182.8 2358450.1 2529261.2 3370304.7 2188114.2 2951076.9 2438891.7 2255579.5 1911906.2 2464141.5 3077106.5 6727460.1 2829915.4 2526415 1909318.7 2772848.8 1378054.9 2031801.1 2535548.7 2494115.8 3922363.5 2866006.3 7082429.8 2010042.2 3299351.7 1861962.5 3255162.1 2353906.1 0 1839625.4 1806369.2 2282262.3 682059.7 1796484.7 1783724.9 2013455.6 7737378.1 0 3348149.5 0 2855979.7 338.9953_25.1 - - - - - 338.9953 25.1 4 339.0574_25.4 2662749.3 2431122.9 2648609 2918661.3 6039727 5269272.2 3809335.1 6183664.2 5180570 3882848 3872363.4 4891906.4 4970990.7 5606946.2 4463928.3 4510728.4 6010011 7241715 5445605.2 5594727.9 3183344.4 5629861.7 4551194 5156046 4983938.8 2700329.4 3005087.1 3861585.5 6037012.3 4360989.4 5857784.9 6581013.9 3950334.7 3161399.3 8860169.3 3615394.7 5300704.9 5103984.2 6464966.7 6742197.6 3777952 5028147.1 5238373.4 5113802.7 4200540 5091997.6 5864135.8 7092443.6 2937144.2 3188202.6 3134308.8 2527815.4 2631449.2 2583886.9 4892090.3 3894050.7 6119148.6 6498446.1 4784441.6 4176385.8 7163520.7 5985764.7 3471455 4905674.1 6918606.6 5617441.3 6342757.6 3954328 5014596.4 4779868.8 7268847.8 4906315.7 3171224.1 5591426.2 2488198.8 3348886.9 3833729.9 3543140 4425607.6 5777630.7 3255948.5 5142121.3 4633280 4070828.7 6339503.2 6847158.4 5614576.5 4170575.3 5262584.9 4835105.5 6898723.5 3940572.6 6669790.8 5505069.8 4745392.3 4015666.4 4840790.4 2695635.3 3015905.2 2940295.4 2738379.4 2962416.5 3295002.1 4113128.5 4268817.4 3943451.6 7896276.4 5266521.8 4705939.5 5052737.7 5375918.4 4203444.5 5271051.5 5045211.8 4764477.4 5277660.6 5287673.3 5682665.1 5045968.8 4702117.6 6165141.6 6522261.7 7149414.2 3176437.7 5303170.2 4612252.3 7137201.1 5532405.2 4446027.6 5378138.7 4918337.7 4474064.5 6419201.4 6384330.1 5393447.8 4312698.2 6469197.3 2695798.6 5448783.4 4194478.8 5744694.3 4443255.6 5965530.4 5273468.8 5976287 3706668.7 2363129 2959155.5 2050632.9 3193202.5 3133720.7 3504049 4638798.6 4908963 4158475.8 6970733 4988998.8 5320380.9 5620006.6 7120518.1 5541945.9 7113323.3 3919236 4026449.6 5852433.8 4961848.9 3673502.1 4858842.2 3719885.1 4651654.1 4198416.1 4350554.4 4565155.8 2849478.6 3175427 5045773.5 3451578.8 4788175.1 3615200 4850914.9 3887558.1 3959238.2 4747184.1 4654235.6 7619270.5 5852971.7 5526665.9 5132644.8 4264916.6 7062174.8 5599211.8 4770431.6 6289637.4 9053759.8 5174002 4798451.6 2280127.9 2119888.5 2670685.7 2818794.9 2761883 3129008.2 7115214.6 4297772.9 4533927.1 5903290.2 3407972.4 5672424.1 5300939.4 3290117.5 4438166.7 4238210.9 5214624.8 6816984.9 5849404.8 4178747.6 5368906.6 3593977.5 3430129.4 4647754.5 5072855.6 4334077.7 2607430.8 2993766.7 4204640.8 6902441.7 4750646.6 4425433.8 4526910.2 6000342.7 3720641.3 5485439.7 4426959.9 5022773.3 3129251.7 5137165.1 5122747.8 6839729.2 2826962 6081890.4 5891931.1 9037343 6513930.2 3535842.9 3997189.1 4009800.3 4328039.8 339.0574_25.4 C18762 Pyridafenthion;Pyridaphenthion M-H Unique NA 339.0574 25.4 3 339.1813_181.7 0 553775.9 205629 0 166965.5 0 64429 0 0 0 0 103527.8 182278.1 333024.4 23202.8 0 113062.6 0 0 180364.3 0 0 145870 361729.7 0 232545 336581.1 0 0 0 0 320730.5 0 88027.9 0 165927 0 0 171303.9 0 0 0 0 0 0 0 0 0 351193.3 278680.4 0 180593.6 263277 237981.2 0 157894.5 159766.4 0 94739 0 170940.3 0 0 663756.8 142698.9 0 118009.7 120934 126530.9 0 104005.5 415804.7 146703.9 0 278247.9 278198.7 197872.4 0 136334.4 304080.2 209713.1 0 278893.4 308403 0 111875.3 101217.4 132493.2 0 0 998684.3 134441.4 202713.4 0 0 0 185518.6 240186.5 267476.9 155212.7 0 185971.5 285289.5 0 0 0 0 0 0 0 0 165693.4 0 0 0 0 0 0 238749.4 0 0 0 0 134515.5 0 0 10405.5 0 218697.7 0 0 0 0 0 178703.8 0 144698.9 50570.8 0 0 348727 0 240765.4 190865.8 433101.8 323982.7 388590.2 330843.7 0 0 318302.4 356105.2 115170.7 88466.9 0 483518.9 0 0 0 103029.5 0 0 0 70619.6 0 0 0 0 0 0 0 0 0 192284.3 161694.8 0 0 0 0 0 0 54555 0 0 0 0 0 0 0 0 123521.2 124802 0 0 311678.2 107640.4 612710.5 404232.9 0 214422 0 0 0 0 423444.6 0 0 0 0 333982.5 260602.5 0 0 171141.9 0 0 0 0 82644.9 0 0 0 92683.2 127508.2 0 0 232899.3 0 136463.6 0 0 0 0 0 348692.4 0 41939.6 117702.5 341602 0 0 0 0 263771.9 348681.9 0 0 339.1813_181.7 C07420;C07818;C07849 Pentamidine;Mepenzolate;Methantheline M-H;M-H;M-H Multiple InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N;InChIKey=GKNPSSNBBWDAGH-UHFFFAOYSA-N;InChIKey=GZHFODJQISUKAY-UHFFFAOYSA-N 339.1813 181.7 3;3;3 339.1883_241.9 0 393734.1 0 2145045.1 1105602.8 0 272036.1 0 0 0 0 729932.8 1664875.5 851024.3 1792520.1 0 1879910.4 0 0 0 0 0 3394967.6 2212073.6 2705093.9 0 0 0 1592085.4 0 0 0 0 0 0 0 0 0 819023 0 0 0 2853427.2 0 0 0 0 0 0 0 0 0 0 765534.8 1446134 727393.4 4042976.1 3100061.9 1782913.4 2293102.9 472492.2 1219461.9 0 0 1191618.3 0 1117759.6 452757.1 3455783.2 2605332.7 1750208 1891610.3 1036569.6 1982167.4 0 0 989672.5 1747494.3 2278702 0 2415705.2 1786031.2 2532959.4 1421724.7 1318474.8 832639.4 1329869.5 449925.5 1570740.3 2245112 770565.8 3206231.4 1053892 566456.3 2310872.3 1335397.3 0 0 929135.5 183996.2 0 0 0 1466529.7 0 0 3152908.5 1429870.2 0 0 1593396.1 1605020.9 2670489.7 1707691.5 0 814255.3 0 0 0 1943489.3 0 0 1895737.3 871605.2 0 0 0 2256893.8 0 0 0 0 0 0 1498690.5 0 2485127.1 0 0 0 969792.1 0 0 40773.3 2137206.7 833727.9 1012744.7 1981570.4 447624.7 4068570 0 0 1087510.6 1430778.3 0 1031226.6 0 0 0 1385776.7 0 0 0 0 0 0 0 0 0 1861953.4 0 0 763300.7 0 0 0 0 0 0 0 0 838255.6 0 2823945.4 0 0 0 0 0 0 545555.5 0 1230741 2004068.8 0 0 0 0 0 5277463.9 0 0 1821132.4 3405121.3 1303710.7 2000126.7 1758928.2 914074.6 0 1474887 0 0 1758927.9 759195.3 0 1300631.7 0 0 1364248.9 0 0 1518761.5 717013.9 0 1323811.7 0 1466985.3 896234.9 1074533.8 0 0 0 0 1292469.5 0 0 0 0 0 0 1176080.5 0 0 0 0 0 0 339.1883_241.9 C11310 1-Methyl-4-phenylpyridinium;N-Methyl-4-phenylpyridine;Cyperquat 2M-H Unique InChIKey=JVZRCNQLWOELDU-UHFFFAOYSA-N 339.1883 241.9 4 339.1949_256 0 4754400.6 1847085 1399854.4 1216617.1 803873.9 587655.3 807752.5 1111764.9 0 1078388.5 814664 1263669.1 718526.8 909933 883004.1 897888.7 1394940.7 1002580.4 1387259.2 0 968219.2 523360.8 884795 1478877.2 1684014.5 2179191.4 1754317.4 1287504.1 948360.7 1004276.6 1159489.2 1369431.2 1160337.2 1167571.3 930862.2 1122747.8 0 679654.3 1038996.8 0 0 1328372.8 0 0 3926119.9 863434.1 837292.5 2475868.2 1482883.4 4675687.9 4989553.2 2135578 3781778.9 978212 1099945.2 0 1454461.2 559289.4 3144472.1 0 0 0 1884690.7 989291.6 774238.1 586149.6 1625562.2 2231760.3 1296970.6 793284.4 1179845.8 507099.3 0 1305601.2 1607333.3 950448.4 2561537.9 1373588.5 903629.3 600918.5 0 1936543.7 670400.7 0 0 655956.2 436492.5 809624.8 1296138 0 2898594.4 1498971.9 1779173.6 767542.1 903601.8 900989 1119741.1 560797.6 1208619.5 1813635.8 1395358.4 1581167.8 1541426.4 0 985356.5 0 1064014 0 1573293.5 0 940259 1185973.4 916587.7 0 557447.7 0 0 1709548.7 760619 0 0 926600.8 2120645.8 0 697543.7 0 0 2565899.3 2411398.9 411768.2 0 0 0 896197.3 0 595283.4 543675.5 0 0 833054.9 0 0 350695.1 2130885.2 856596.4 2415293 2631392.4 4663215.9 2542336.6 1924845.2 739088.7 922025.6 261648.3 0 680274.5 521330.7 0 2469316.7 728377.4 709018.7 1404641.7 2117771.5 863608.1 1138185.3 0 0 0 0 1053837.2 0 531928 592765.8 4758336.4 1145327.1 0 0 1029981.7 0 1175814.2 1248030.8 465190.9 0 2570188.1 851770 2578738.6 0 984315.3 0 785535.3 1039098.7 596263.3 2586654 1001870.1 1890269.9 0 1730586.3 2549096.8 1582534.5 2696711.2 2476711.1 1256239.1 0 0 1352601.2 2113234 0 1541997.7 499361.2 0 444310.3 0 1364802.8 2625931.9 1322002.4 278022.1 2526389.1 0 648310.7 0 1075354.7 727678 1446909.9 2187776.9 843552.4 0 202131.8 0 1533669 0 0 3247265.1 0 1094808 0 0 1959308.3 689318.4 0 0 271172.3 0 0 836130 1757624.7 977676.7 0 339.1949_256 C00909;C02645;C04577;C09079;C09110;C11875;C13843;C14555;C14628;C14665;C14683;C14732;C14807;C14891;C14929;C14945;C14980;C15354;C15434;C17498;C17956;C18177;C20212 Leukotriene A4;LTA4;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoic acid;(7E9E11Z14Z)-(5S6S)-56-Epoxyeicosa-791114-tetraenoate;(7E9E11Z14Z)-(5S6S)-56-Epoxyicosa-791114-tetraenoate;(5S6S7E9E11Z14Z)-56-Epoxyicosa-791114-tetraenoate;45-Leukotriene A4;15-OxoETE;(5Z8Z11Z13E)-15-Oxoicosa-581113-tetraenoic acid;15-Oxo-5811-cis-13-trans-eicosatetraenoate;15-Oxo-5811-cis-13-trans-icosatetraenoate;Cyathin A3;Ineketone;ent-7alpha-Hydroxykaur-16-en-19-oic acid;(-)-Kaur-16-en-7beta-ol-19-oic acid;ent-7alpha-Hydroxykaur-16-en-19-oate;17R18S-Epoxy-5Z8Z11Z14Z-icosatetraenoic acid;(5Z8Z11Z14Z)-(17R18S)-1718-Epoxyicosa-581114-tetraenoic acid;11alpha17beta-Dihydroxy-17-methylandrost-4-en-3-one;11alpha-Hydroxy-17alpha-methyltestosterone;45alpha-Dihydro-2-(hydroxymethylene)testosterone;17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one;Oranabol;Oxymesterone;417beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;4-Hydroxy-17alpha-methyltestosterone;11beta17beta-Dihydroxy-17-methylandrost-4-en-3-one;11beta-Hydroxy-17alpha-methyltestosterone;5-OxoETE;(6E8Z11Z14Z)-5-Oxoicosa-681114-tetraenoic acid;5-Oxoeicosatetraenoic acid;5-Oxoicosatetraenoic acid;12-OxoETE;12-KETE;(5Z8Z10E14Z)-12-Oxoeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-12-Oxoicosa-581014-tetraenoic acid;7alpha17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one;7alpha-Hydroxy-17alpha-methyltestosterone;17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one;3-Methoxy-16-methyl-estra-25(10)-diene-16beta17beta-diol;16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-317-dione;17beta-Hydroxy-17-methyl-5alpha-androstane-311-dione;11beta17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one;11beta-Hydroxy-12alpha-methyltestosterone;Galanolactone;()-Galanolactone;Grandifloric acid;18R-HEPE;18R-Hydroxy-5Z8Z11Z14Z16E-eicosapentaenoic acid;Steviol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=UFPQIRYSPUYQHK-WAQVJNLQSA-N;NA;InChIKey=YGJTUEISKATQSM-USWFWKISSA-N;NA;InChIKey=BWRPYSJNBVBIRP-SSENGJNKNA-N;NA;InChIKey=GPQVVJQEBXAKBJ-JPURVOHMSA-N;NA;NA;InChIKey=RXXBBHGCAXVBES-XMUHMHRVSA-N;NA;InChIKey=MEASLHGILYBXFO-XTDASVJISA-N;InChIKey=GURBRQGDZZKITB-VXBMJZGYSA-N;NA;NA;NA;NA;NA;NA;InChIKey=MBPTXJNHCBXMBP-RZNTYIFUNA-N;NA;NA;NA 339.1949 256 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 339.1984_180 7089914.9 17660511.8 11228983.5 9186535.3 7982906.6 9620021.4 4408331.8 4433835.1 67954.2 2466582.8 4766480.7 9313138.5 533976.3 11463724.8 3648852.8 3659254.7 6083067.4 10044238 8815068 3738261.9 3077996.7 3914612.1 5258137.4 882151.1 11613104.8 13145283.5 12163469.6 292212.1 5507401.2 2232671.1 9704854.9 2186001.3 240054.6 1978004.4 1293112.2 8050517.2 951623.8 3653406.6 2989449.8 1738624.6 9349051.3 2056363.3 2599700.8 2518529.7 3206102.7 19673742.2 564000.8 4119235.4 8739658.1 9479096.5 4349725.7 1099208.4 6093974.9 6602109 1678187.8 6933307.9 2758082.8 2772141.7 941377.9 0 4263590.8 32427526 794342.1 42472155.9 2852357.8 0 0 0 1025167.4 13282486.3 6083112.7 32429678.4 0 0 8077748.6 8343026.2 25611696.8 1531636.9 2633490.3 11120687.8 11812084.6 10250629.6 10693597.7 14049484.2 3288077.6 0 0 0 303253.1 576083.2 0 1898037.7 0 0 0 0 14482858.5 6269794.3 6562781 5842829.8 3207443 3682315.5 3757906.9 2737131.6 2953425.5 2313294.8 3825761.3 2447843.5 2506792.4 3038100.1 2687985.3 3012062.3 3029388.3 4610472.3 4225234.7 3198059.5 5371630 3174375.2 5657492.6 2847419.2 3096461.9 2899516.5 3027647.4 3630050.9 3263114 5627230.6 3183718.4 3456685.8 3581296.4 3239060.4 4511290.7 3950287.7 3960171.4 3912659.7 4815630.2 148355247.6 3993157.3 2895130.1 3536580.1 2964566.3 2789873.5 3139285.3 4148033.4 4581713.3 5637800.2 5075102.5 4596144.9 4768894.4 3330105.6 3741418 13006436.4 14885385.2 7566507 4718077 0 26286083.9 865554.7 0 354107 6782336.5 10016918.2 0 14834 15044249.5 2158972.1 1146306.8 0 0 569539.7 3569085.6 5521395.3 1902551.7 241651.6 12104431.9 16693401.1 849089 6651816.3 5524245.2 0 2894370.7 697845.6 2993773 0 0 0 1661161.6 19311443.2 694693.6 0 82067.9 3469890.2 11864054.3 1788346.3 3617631.4 5782522.9 13026832.9 32284319.6 20879639.9 24443799.3 11468245.5 2655619.2 2297657 1521109.8 7273307.5 14944375.4 308929.5 8664458.7 2112576.2 238586.1 449348.8 17920408.5 0 7386743.9 5983135.1 1978462.8 1936017.7 366668.7 5129889.3 5337008.1 290393.1 85233.8 2657216.8 4485128.6 4296437.1 3190931.1 1071221.3 30706567.5 10616764.3 6099541.9 3322932.9 0 0 3184880.1 5283777 176949.2 2613985.8 4826305.1 7844859.3 0 6391816.4 1813048.1 44197.9 2427132.8 14168056.3 13531013.9 3718800 49309354.7 339.1984_180 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M-H;M-H Multiple NA;NA 339.1984 180 2;2 339.2082_250.6 8955094.6 6775072.8 4383798.5 6607064.3 4568035.2 4749776 5829722 2744824.4 2417972.2 8309062.4 3392094.1 3865630.5 11545581.3 8905544.6 4601445.1 5532175.6 6738283.7 4589517.3 5889863.4 8454039.1 6641372.9 6534945.6 5570539.9 2542700.4 4038951.7 8072179 3733441.3 5252552.1 8633844.9 10381498.9 8996095.3 3485332.6 8403076.4 6594570.8 3298947.2 6814335.7 10993195.5 5512606.2 930479.8 6910535.3 918967 6471253.7 9800836.9 6044377.8 6062311.1 2256782.8 6017430 5309746.9 8747799.8 6146780.2 20869577.4 8200590.4 7680958 7763817.9 4622830 6756522 6646193.9 10060606.4 11546910.4 5454222.5 6648723.5 5279662.2 3667026.2 4336904.7 5378242.3 4476863 1771628.3 4256960.8 4794071.2 7433012.9 4298574.1 7971490.8 3745621.1 5645480.9 12048310.1 16499461.7 5485803.3 4033187.4 6388118.4 9133314.9 6350408.5 8217821.6 6219657.9 1800072.4 5107663.9 1818654 6354672.1 4170067.5 6779820 5004072.3 3230189.6 3365211.3 3676670.7 3729704.6 3539573.7 2135436.9 7832318.6 14187594.5 13594188.5 12158215.5 10857062.3 16112312.6 8363202.7 4936357.9 4738376.7 2789994 9361411.6 5191871.4 4009752.8 9911884.9 3457920.3 2097366.4 4884098.8 5388967.1 4727194.8 2492521.1 12345769.5 5638211.2 8782737.3 6042009.1 1795913.8 12354622.6 3705113.2 13784720.4 5637348.1 5935508.8 10893584.6 2009573.4 4778993.8 2660035 6272365.6 5164699.8 8433627.1 4952733.6 4641983.9 5184914.3 2680851.1 0 8163653.4 6549327.6 4232027.7 5746452.2 2816921.3 2745059.9 8290684.3 4686176.1 7657768.5 9150690.6 6499843.3 8308344 5445307.7 8454009.6 7729330.9 3867591.1 13622064.8 2279151.9 4546076.1 7884686.3 5566404.3 10576082.6 6104740.7 3152237.8 667577.4 6919531.1 12450902.7 16987421.2 3802697.8 3076063.8 5366671.5 7316324.5 5299460.6 6545822.3 8028200.4 4412537.7 12189398.1 3597612.5 4851846.9 8034969.9 4874999.7 6381217.5 2619942.5 3990307.3 1566165.5 7140695.4 5712570.4 7332246.4 6678252.7 5041103.5 4748768.7 7359876.5 1128610.4 5348922.2 4549897.4 8825627.9 8507610.6 5506055.2 5401133.8 7293009 3415611.8 6869428 7000856.1 2584400.3 4451917.1 13658567.7 8874926.3 12519747.9 4161835.7 9106456.8 3995960 5235173.2 8073658.1 6189346.1 5977197.9 8048468.4 4730044.3 9087517 12415724.6 12372630.3 5319811.4 4497189.3 6377250.3 7257902.1 2670536.5 9171518.5 7801897.7 5156487.4 4786956.4 6564150.4 6804229.9 5403671.5 5982169.9 7159681.2 5771624.4 6375579.9 0 3432331.1 0 6960788.8 5871489.5 5556164.9 0 5226057.2 2306831.9 8246376.4 6973221 3667210 1987055.4 339.2082_250.6 C18191 13-Sophorosyloxydocosanoic acid M-2H Unique NA 339.2082 250.6 4 339.2171_187.3 0 2571833.8 2302224.6 2104030.2 1806888.2 1339266.9 679482.5 1892159.3 2511264.8 3415150.6 5459436.7 659957.9 6106806.1 131729.3 1164374.6 1109138.4 581117.9 3036664.8 2899323.3 3209213.3 1380512.7 1015571.1 101320.3 1143688.1 2011471.3 2481490.5 2486973.4 1861823.5 1060735.4 3867956.4 106398.3 1612623.5 2098445.4 543471.1 603658.9 1627689.4 2740769.9 680859.9 275744.7 1944996.8 196224.3 834343.8 920518 1434268.8 859106.7 1075168.3 704307 754098 2056886 2142484.4 2622269 2425603.1 2248324.6 2398288.7 2381708.4 765092.3 2414887.2 2190929.9 1246334.8 954624.2 1580123.3 2197706.4 0 2145100.4 1091986.7 2345412.3 593676.8 1004769 995827.8 1455672.4 2390836 2851707.4 947446.8 1842866 2432246.9 9035115.8 906961.5 798604.4 1349937.9 1692403.1 1245051 941790.3 1844185.2 634805.4 872077.4 664303.3 1040456.6 1041612.7 1144845.2 1074341.6 788762.4 966261.6 832261.7 1492064.8 806240.2 1305556.5 2828962.1 3192769.4 2128673.3 2672218.8 2561858.9 7592965.3 6724726.4 644394.1 1286305.2 0 1467478.8 1225132.2 1766283 1492647.4 991122.6 1700563.6 1632461.9 902128.7 2274060.3 1089104.7 1480389.7 1392122.7 1190827.5 1362572.3 1040532.4 2171643 1457627.3 2259525.6 1229531.9 1349606.6 1114194.3 1051273.5 1323135 849560.6 833539.8 2241042.9 2067472.3 2278962.5 1114489 0 891425.6 823121.6 1055798.2 1341430.7 1117232.6 1812927.3 838262 756744.4 1116388.6 1275578.5 2739278.4 2826470.2 2561013 4197401 3178169.1 2862535.6 77821.4 1096975.5 1013873.9 1030502.3 1154426 490596.3 265040.6 2176147.8 1882529 0 1439568.6 1602544.5 2555611.6 1312413.4 0 1998612.8 2193080.7 1121949 757517.2 524575.2 938889.9 3141057.7 3029383.3 955249.3 2437857.2 677899.6 0 1064051.1 1867374.1 328858.5 941246.1 1542001.9 2653149.1 862929.6 1334925.2 519681.6 747176.7 1874168.8 63038.4 1558134.4 892931.1 2949835.8 2303867.3 296352.1 4934407.8 4438601.4 4087410 3892824.3 3540044.7 2958117.5 1580723.3 1281236.5 747118.5 1504878.1 2244327 1041902.5 973427.7 1602316.1 810367.4 1586499.8 893904.5 974524.6 996126.7 768582.8 4702331.5 377666.4 2141274.7 1235604.9 1151857 1520862.4 3012349.6 3248788.7 1081376.4 2485201.5 2659554.9 1174851.6 931807.9 858624.8 890556.2 504509.4 837511 381672.2 1288147.7 1235660.7 831865.4 2036990 2082918.7 2966055.2 138318.4 1037916.5 66044.7 3567530.2 3289053.1 4249627.7 0 339.2171_187.3 - - - - - 339.2171 187.3 4 339.2328_243.8 2412895684 0 0 0 0 8806192.9 0 0 0 10561282.1 0 0 0 0 9826117 0 0 0 0 0 0 0 0 9557813.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2102042.7 0 0 0 0 0 0 174382680 0 0 0 0 0 0 0 0 33793829.9 0 21996200 225945403.4 2735132.4 410668257.2 117806046.2 12729732.4 0 19228510.2 100016699.1 3753340.9 0 1759591.3 25495879.4 2598289.7 7041393.2 1308753.2 292841160.4 0 0 0 11670838.8 131618307 7659269.3 80936201.3 1453967 204540838.1 54660078.6 10132912.6 12842930.4 0 37513564.2 11131926 157606601.8 12863391.8 36553195.2 0 21104540.2 3702836.2 3012520.2 20765425.3 1850372 0 0 0 0 0 0 0 32736734.5 0 33732889.6 0 160513037.2 0 0 31013536.4 29667051.8 29329131.7 0 57273115.3 31535464.1 80548273.5 0 29522829.8 31497389 43184469.8 0 0 47688997 30869490.5 64828313.5 29500802.4 0 0 34723431.1 30501983.4 0 34373984.3 103158742.3 37585246.8 31539307.2 0 30080142.4 61526227.2 61992743.4 65258686.8 34562135.4 29257354.8 123437901.5 30495560.9 0 0 0 0 0 0 29578512.6 9321773.7 0 5784665.1 6554032.6 6188173.7 63122945.4 27631880.9 69384968.6 6224687.6 0 7802961.3 6139781.1 0 0 15762859.4 0 6286240.3 0 759521442.7 19516594.8 0 0 6189828.3 0 94892657.4 13106406.1 12964620.2 9195145.5 0 0 0 11701067.3 8119535.8 0 225824602.5 22349551.4 7252121.6 5324502.2 6549996.3 126178929 11246691.4 11107317.3 21022783.3 0 0 0 0 0 0 0 8710756.9 0 0 0 0 0 0 6136565.1 2944284.9 0 0 0 0 0 14744412.6 0 0 0 9693503.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2302882656 339.2328_243.8 C07628;C14616;C14883;C15186 Dimethisterone;Dimethisterone anhydrous;(3alpha5beta11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha11beta17-triol;(3beta5alpha11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9-Fluoro-17alpha-methyl-5alpha-androstane-3beta11beta17-triol;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 339.2328 243.8 2;2;2;2 339.254_234.9 64048754.1 36955359.1 43482613.7 38438477.4 35639634 36027021.1 21786987.3 27325131.9 44636650.2 94353078.1 58716316.6 37273820.6 35500089.9 22402360.9 33455066.1 43188232.3 46044301.4 49391409.7 53200565 78960415.6 121540214.8 53480243.4 20713047.3 39710549.2 51609426.8 50696875.2 45004362.8 45229593 59148382.9 61195259.4 63267777.6 42819291.3 92974333 81170943.3 23995900.9 55229185.6 64920341.3 43349100 16186523.3 54702705.5 6146296.2 52915700.8 80633040 51026039.1 62568478.9 24669964.5 59353339.3 28583399.1 40741784.5 40884305.9 35513694.7 39568374.2 53729901 55648045.7 48055578.7 39342954.9 94704825.4 76479159.1 35150120.7 44981784.4 46365047.4 68175102.7 30585950.1 30192788.9 37537205.3 88104441 16831947.3 32309204.7 72418165.4 93455949.3 57800586 75181009.1 33997568.5 64092894.5 51484776.1 48842879.5 11173569.3 35644345 63195222.1 80494271.9 51447307.4 46815830.5 57834008.4 34856827.9 36182152.2 9087431.9 48447431.8 17816548.2 39255088.3 53607184.2 17228691.5 41428140.9 33343534.2 33187152.4 53020334.3 49476725.4 86348264.4 42264829.7 40722320.6 28620903.5 31507020.1 41703126.1 39533270.1 21745014 92822184.8 47571934.4 58512822.2 41202280.8 90989221.2 71553869.7 28646128.3 35352678.8 60756354.3 45015655.4 107494504.2 24711778.6 70614189.1 46039733.9 51581708.6 61882998.3 11862143.1 63222531.8 53754287.1 46046683.5 67269019 71515597.7 45457676 37308455.5 54229400.4 40561564.3 21628911 86248051.9 60296450.4 48759776.7 37930342.1 34947645.5 44209787.1 19753601.3 58157400.2 73555804.2 30305102.1 46404686.2 13972945.8 14385082 49124517.6 56281464.9 53687879.4 54116819.5 36737749.9 35665802.7 48228931.4 46616704.9 26352993.5 16890116.8 61784904.5 25330103.4 53223804.2 37180281.3 33589868.6 54286500.4 32226915.4 29175143.4 41690743.1 91782543.5 51564878 62373058.3 74472784.2 69547856 35470582.5 42919884.4 58288120.9 28469539.1 28488371.5 54398472.7 51875039.1 29945532.1 89290430.5 25717787.1 93439429.6 40122776.1 44986208.1 21859625.3 38002901.6 84699401.3 74527155.1 40546044.6 41371259.2 38236904.7 27890752.8 56551725.7 9486523.1 34082912.3 69569428.6 84347940.3 78034605.9 28595623.2 69992337.5 46077859.8 34336083.3 31402116 46316143.8 46317933.8 69709337.9 64309884.4 31960031.9 41118247.1 61506549.5 37477645.7 29793657 44783455.8 48664651.3 71220158.8 63228802.2 25480386.6 60464106.1 40832931.2 128326085.1 53091177.5 41440466.8 43946998.2 87426429.9 52564577.3 42840411.6 42604681.3 65749789.4 45332006.8 37202561.6 30600847.5 59510080.5 33047099.2 85080884.1 52327539.1 34605914.2 48132150.5 11073569.6 54933991.3 7010332.3 51271269.1 51763980 63182535.9 7418283.2 59907335.4 31548629.5 42812034.8 42837763.9 30160842.8 0 339.254_234.9 C07861 Tridihexethyl M+Na-2H Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 339.254 234.9 4 339.2734_182.9 0 87539 0 0 0 0 203257.5 286004.2 364268.7 0 0 0 0 0 568453.8 0 217577.9 0 260036.3 0 478170.3 384368.4 210595.9 346971 221816 0 141151.4 0 332821.7 0 0 0 0 287621.3 207281.8 217985 0 0 265889.5 0 209077.8 0 625970.3 0 0 0 0 0 541815.2 0 180017.4 110469.2 192088.9 191926 0 262054.4 279583.3 259121.9 311459.6 0 0 0 0 0 211130.7 0 664415.2 252814.4 0 375362.5 0 0 243811.7 0 693450.8 0 241422.1 0 417578.9 0 0 0 0 0 0 262488.5 201322.5 201610.6 211213.4 0 269601.4 287129.6 157805.2 0 0 419737.4 0 652994.8 187707.2 110030.6 139184.1 0 500841.8 419074.6 0 0 478851.5 298831 0 0 0 247910.9 326344.8 231829.4 0 219215.9 0 0 349063.5 206484.8 0 705867 620757.4 153477.4 0 258872.5 0 457059.7 0 0 0 0 0 0 204529.9 0 422489.8 0 0 0 221302.5 0 0 86690.8 256988.7 218703.9 0 0 86546.4 76121.8 0 668955.9 235639.3 121722.5 0 117729.6 0 363987.2 0 0 441968.2 0 624383.9 0 0 0 0 0 0 261691.8 0 369341.8 195960.8 121537.8 0 260584.8 549343.2 0 0 0 0 171780.2 0 308539 263822.7 0 450702.6 437857.9 0 0 114619.1 0 273907.8 342104.7 338302.6 265918.2 0 238838 199454.4 150942.9 0 197615.8 312474.7 0 199277 354067 0 219450.3 529383.5 0 0 0 366057.8 0 0 0 804018.2 0 0 0 0 0 164797.3 0 0 0 254682.6 0 227759.2 0 0 0 0 198085.3 0 298953.9 167396.8 296513.1 0 0 143088.9 0 421777.8 0 328588.7 0 0 339.2734_182.9 - - - - - 339.2734 182.9 4 339.2903_229.2 0 1297063 0 0 711573.3 0 651105.3 0 0 0 1843899.1 732188.7 0 0 661369.3 0 590407.5 0 0 0 455030 0 562305.2 448088 872177.8 0 727515.8 0 0 0 0 0 0 0 422517.1 533152.5 0 0 1590649 0 741531.9 0 0 0 0 2159325.3 0 2057633.3 1258683.3 0 0 0 936578.6 343590 0 1229445.1 0 0 668459.3 0 0 0 0 0 0 0 0 712834 0 0 0 0 588416 0 0 0 491292.6 0 706352.1 0 0 0 0 0 0 608834.6 858209.6 1693044 909435 0 0 1875272.9 1376507.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281326.2 0 0 0 338192.7 0 0 0 1013425.1 776250.7 0 979816.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1403326.8 171361.2 0 0 1706600.5 0 0 607122.8 1020783.5 1757972.5 0 0 0 0 0 0 768882 551624.7 0 399631.7 0 0 0 0 0 0 0 0 0 0 0 0 2200071.7 754535.9 0 0 0 0 0 0 0 0 0 0 2066084 0 0 0 0 0 0 0 0 0 728445.8 0 0 0 0 0 0 0 0 0 0 2253715.6 0 0 1152140.5 0 0 795515.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420257.7 867434.1 0 0 0 0 0 0 0 0 185253.7 0 1431000.9 2231645.7 0 0 927332.2 0 0 0 0 0 0 339.2903_229.2 C19427 Glycidyl stearate M-H Unique NA 339.2903 229.2 3 339.8854_143.8 0 0 0 0 131007.1 325842.3 121632.4 173601.3 163350.6 208792.4 242804.5 216717.9 161179.5 117184.4 195490.6 248991.6 391305.3 113331.3 361956.8 171114.5 116466.6 290878.6 217954.2 195192.5 220677.7 144760.2 170455.3 131369.1 114507.5 241263.3 297011.6 161497.4 140359.3 227031 0 196127.9 218947.7 276657.8 400759.4 300193.8 379061.6 248404.1 196709.9 315670.6 248060.6 298955.3 175078.1 462066.7 77564.5 109593.7 0 0 0 0 134349.2 215611.1 237262.8 161860.8 202548.1 151431.2 179980.6 318805 168962.4 212128.1 166789.8 129262.4 180396.3 150983.8 262720.3 292506.4 112941.5 169004.4 417689 398201.9 81695.2 0 251010.1 128562.9 145813.5 131064.1 177987.7 287559.1 252779.6 210157.4 245773.2 229816.6 205462.2 218365.3 129380 303544.8 136007.8 368767.9 117302.4 194942.8 532315 360497.1 367475.3 173019.4 128141 142559.7 113006.9 116219.6 101430.4 120555.3 235880.4 178727.7 241314.2 286398.4 271459.9 214781.4 279633.4 198484.5 192874.2 240274.4 277505.6 94494.9 108392.2 368053.4 190643.7 226886 217938.5 100882.9 236290.4 169174 161179.8 290887.2 375117.1 133424.6 161964.1 231885.1 235738 388020.1 275089.6 166750.5 364566.7 173089.5 279067.8 588388.5 301860.9 210646.7 196657.5 306188 313676.9 175798.3 165483.8 216432.5 107987.2 60121.5 176246.1 163814.7 89531.4 175837.4 201124.8 258175 326971.3 250807.8 228385.5 188137.4 264074.1 194301.7 262041.5 388857 333498.4 131231.1 286475.1 277879.8 346789.5 265591.9 343485.4 259316.7 359211 340858 422615.7 52679.6 172177.6 240877.9 47108.2 259010.5 263516.9 132657.9 252519.4 224986 318676.1 45678.6 257346.4 198276.3 251645 190458.3 72889.7 299742.8 439606.6 233861.3 229900.1 95685 177861.8 154246.8 323.2 207871.1 113679.2 165266.6 119602.2 123721.1 164452.2 357663.7 217399.3 223818.7 261911.2 115113.8 117970.1 355840.7 179403.5 227361.8 67670.4 270130.2 179362.5 267117 192018.9 80829.4 345715.4 114847.3 151025.1 105488.2 129852.9 173550.8 154488.1 183308.1 194607.3 228837 174486.6 181704.3 379289.6 226825.6 279252.4 194002.2 521616 310275.7 407562.5 274392 269758.8 390607.5 373774.6 211187.2 301601.2 119357.8 111112.8 188835.1 381209.8 339.8854_143.8 - - - - - 339.8854 143.8 4 339.895_146.5 760063.4 276260.6 0 0 314940.3 551387.3 554046.4 636423.3 451116.9 500907.8 178513.2 636579.2 694001.4 715777.6 461546.7 518586.2 550397.6 376279.6 146320.1 492694 350696 359119.6 253837.4 296183.3 536627 0 0 365421.7 562423.6 161119.9 663384.2 666860.1 546295.5 602923.3 535056.9 505100.6 290060 430512 619212.6 579490.7 493016.5 368714.4 501107.5 602460 405167.1 32221.4 647977.9 630994.1 245885.8 162364.6 0 0 0 0 223283 472536.7 583150.8 364868.1 252281.4 511708.2 523914.8 439162.9 457568.5 330900.9 162606.6 426074.5 343527.9 399015.2 496869.2 275806.3 472083.6 364567.6 496702.9 524346.7 0 0 187240.7 256918 672819.6 422992.1 546861 408035.9 367410.5 179270.9 689492.1 344099.5 628929.8 657973.5 699390.8 410124.6 140949.1 606498.4 518671.3 726237.3 806028.2 694752 714073.8 0 0 341753.4 0 0 0 310488.4 481907.9 372584.6 428339.9 417772.8 408545.4 405758.1 439775.5 498421.2 343363.3 412599 412323.5 514703.7 445571.8 452195.1 380954 482380 512863.2 397585.5 522814.5 160554.9 470060 408341.9 599821 539960.3 536360.2 451140.3 482886.4 524194.6 353075.8 482135.7 540327 311927.5 429975.1 1187033.1 566047.7 481809.6 364157.7 391616.6 468920.6 542141.4 452466.5 257858.6 0 0 0 144815.1 104689.8 256129.4 570020.4 633997.5 795225.5 642843 613027.5 334144 629336.3 503293.8 578825.6 626221.9 619826 613334 278251.4 398817.5 616774.1 547478.4 563564.5 577282.8 419157.3 502572.3 263062.3 0 164085.4 490463.4 553974.2 258769.6 537174.4 469498.3 514321.8 566645.2 443959.9 564355.8 578312 523997.2 303073.7 570360.2 512631.5 582502.4 680976.8 502815.6 326900.1 608664.1 524244.5 533919.5 0 0 0 189039.2 179379 164923.8 563553.5 480150 511467.8 527617.7 0 309893 461754.6 452317.7 407380.3 352150.8 353121.9 376074.1 450536.4 362933.1 382491.7 449694 566817.3 342130.2 371980.2 480055.9 0 0 503104.6 565288.8 495450 450594.4 376045.8 566020.9 553636.8 496277.2 621455.3 560361.2 1423366.6 663557.5 607735.8 272402 588872.4 574187.6 519361.5 409826.7 612254.5 243925.5 280209.9 267446.3 628748.4 339.895_146.5 - - - - - 339.895 146.5 4 340.0004_18 0 1301458.8 966720.2 317557.9 108675.3 0 0 0 0 0 0 0 0 0 0 0 865129.1 0 0 0 0 0 0 0 0 1357829.8 933678.9 197394.1 117144.8 0 0 0 0 0 0 0 0 104549.2 0 0 0 0 0 593663.8 0 0 0 0 7727 140342.1 1338317.6 965277 1316759.7 1421949.1 687029.3 198554.7 59435.3 42905.9 20852.1 33034.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581481.4 1118711 530012.7 113657.6 47600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371925.3 839593.9 1224128.1 1116685.5 1074128.3 1145533.2 1493468.8 166654.1 95771.8 2808.8 173320.6 53757.1 37422.4 45363.6 0 0 0 0 0 0 0 0 0 0 0 0 291795.1 335515 1154723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398166.9 769813.2 1036754 1264779 1234234.2 1243901.4 224392.7 106947.9 115730 52857.4 1289183.6 185.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505852 627852.2 171812.2 217580.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221655.7 564072.6 640130.2 725590 797942.7 1425529.4 481347.1 222970.2 179978.2 158960.3 161255.7 154668.5 0 0 0 0 0 111562.1 0 1647296.9 0 0 0 0 0 0 608802.4 743510 483048.3 200985.7 169534.9 359704 0 297425.1 2314482 0 0 0 189031.6 0 0 0 0 0 0 0 0 174416.1 355546.7 737940.5 302029.2 340.0004_18 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M+Cl Unique NA 340.0004 18 4 340.0225_57.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585993.3 0 0 0 0 0 0 906933.2 0 0 704067.3 0 0 0 692060.6 0 0 0 1066913.6 916155.7 0 951335.6 0 1114403.8 0 0 0 0 0 0 0 811414.9 0 0 0 0 0 2177200.1 1082366 898987 0 0 0 127336.7 766514.6 0 413800.6 0 0 193095.3 1990671.2 0 0 391369.5 297872.6 363955.1 0 0 231334.6 340539.2 1359466.3 1372462.7 537859.9 255565.3 0 72800.7 0 33481.4 0 0 74111.5 0 0 0 0 0 1619318.8 0 0 573734.6 0 0 363473.6 970674.8 7916074.6 1595055 1465643.1 1155842.2 7354782.4 0 0 0 0 0 148810.5 0 643051.1 0 0 0 0 358392.5 0 0 0 0 0 0 0 948799 0 0 157319 553239.5 0 0 1089077.9 0 0 0 0 305683.9 434085.8 0 0 132575.7 0 543471.7 0 221948.4 0 0 1710185.8 2037609.7 1322084.9 1027779.7 0 0 0 56173.4 0 0 32346.6 0 0 0 0 0 0 0 125120.3 0 0 0 0 0 0 70385.3 0 3280430.4 0 0 0 302177.8 0 0 0 0 0 0 0 0 0 1578782.1 0 0 0 0 0 0 1228389.5 0 838451.9 804163.2 5363461.7 2449781.7 1637401.1 1492305.2 0 132952.8 0 0 0 1678185.9 0 1612342.5 0 42837.9 0 194313.9 0 1149434.2 256525.8 2848271.6 0 0 0 0 3419187.4 2388808.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1392493 0 0 0 0 0 0 2920756.5 0 340.0225_57.9 C11219 Imazalil nitrate M-H2O-H Unique NA 340.0225 57.9 4 340.2023_181.1 0 3608066.6 2193714 1741145 1532653.3 2129984.3 771732.9 781382.3 0 405447.6 1572175.1 1902805 4081.5 2050671.6 609927.6 932087.6 977606.5 1959540.1 1738717.4 708083.9 502720.3 937978.1 1019380.6 167949.6 2157986.5 2760619.4 2304812.4 0 1245909.9 320445.6 1985118.9 302116.4 135527.9 217032.6 302276.7 1663152.7 0 1070101.4 619748.1 0 1690740.6 600463.4 454165.8 415241.2 380727.5 3962197.4 0 716108.3 1839063.4 1695945.7 1332370.6 369956.5 1315136.2 904717 780428.6 1583848.8 814037.6 0 122747.5 0 47654.9 6459846.2 822244.7 8083745 473083.4 0 0 0 328388.5 2614395 1630494.5 6123317.7 0 0 1275241.7 1355129.6 5158345.2 175280.6 494722.3 2671175.3 2370674.3 2105415.7 2751990.6 2705063.6 631277.7 0 0 0 0 1184972.2 116787.5 322328.5 0 0 0 0 2810796.5 1065750.6 1001888.8 675562.5 633059 677332.6 667857.3 400447.7 634885.4 424641.7 529546.8 477634.6 552722.6 551250.6 454628.4 635798.9 492459.1 838515.3 866129.7 624142.9 1100422.8 598990.2 1023428.2 540488.5 520083.9 487831.2 545595.9 695076 640414.5 1082842.7 644275.6 636024.2 628416.1 570521.6 872496.4 676394.2 732315.7 734262.4 924554.6 30990459.3 725954.7 508449.4 655547.4 503491.7 477034 556436.5 740373.8 870224.8 1110815.3 928972.5 963468.6 833143 607461.6 940688.9 2098892.5 2513605.2 2361442.3 641359.4 0 5086138.5 961637.7 0 354071.2 1153830.3 1840602.7 0 0 2628099.6 258385 0 0 0 0 821008.4 837193.8 37592.6 352434.1 2267865.6 2570294.9 0 1596377.8 1252090.7 0 563050.3 0 370764.4 0 0 970693 144815.7 3693986.1 0 0 129503.4 469590.1 2112633.9 1885.8 161260.5 1442331.6 2278744.6 5646579.4 3598463.3 5251454.4 1778939.2 1601513.9 747397.1 0 1049077.3 2447948.6 228593.9 1326373.4 508316.1 204344 0 3166210.5 0 0 1301512.3 822771.2 12881.2 0 1230852.1 211315.7 0 0 434325.4 1187054.8 6251.1 401134.9 0 5557865.7 1654614.1 992018.4 270157.1 304889.4 48427.5 264849.5 957475 576882.6 653749.6 539363.3 1360563.2 41763.4 1393909.6 0 0 709913.9 2415707.9 2488862.4 1646746.2 11190846.5 340.2023_181.1 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M_[-0];M_[-0] Multiple NA;NA 340.2023 181.1 2;2 340.2123_240.2 0 1109995.4 953432.2 921051.4 1695329.6 565557 735900.6 1026159.4 1934855.1 236735.6 1109019.9 662021.1 959337.1 854877 1421549.5 0 1256054 1309817.4 3194593.6 3777132.1 280545.1 766328.2 544071.6 1350936.1 3558678.8 530966.5 787165.3 1747883.1 1191328.2 227090.9 1133593 1680941.5 1350009.2 2970471.2 460386.2 317333.8 1705267.3 1154578.4 1328093.4 288617.8 664316.7 376340.3 602047.6 426627.1 612139.5 781472.5 711450.5 148249.6 716462 1008537.9 910927.1 2832155.1 2891168.1 1974894.5 751995.7 518712.9 724981.3 1433152.9 258574.6 0 743320.1 732581.9 288721.1 383277.9 892879.5 1116609.3 0 827488.2 1117348.6 0 1043535.3 1172342.9 775493.1 889061 2358951.2 2720379.7 1564360.4 0 1469115.6 2484925.9 0 197087.7 903082.1 104504.8 1521122 204298.9 630701.2 213449.9 512976.4 0 202837.6 301845.4 0 336513.8 265660.5 683385.3 1159118.4 2005630.6 1641057.2 1450826.5 1595824.6 1836633 1172145.6 110551.8 918901.2 116287.6 0 541871.3 1373289.4 1595398.8 351626.2 0 573768.1 0 771786 0 3298283.9 330212 529158.1 449669.5 3287668 615292 268806.4 760956.9 1089635.5 0 1010639 1911230 151075.9 138143.7 0 774544.5 1124704.1 770431.4 1184387.1 597401.5 187863.9 979861.9 1590778.5 1153732.9 503335.7 708582.2 1516359.5 726975.9 1301220 2693362.6 1785815.2 2166651.9 885520.6 557731.5 1225208 941902.7 2979598.1 1316995.3 1457499.8 1767352 0 1288848.5 0 1064418.8 526392.3 346268.6 0 0 1113831 1007419.9 779523.4 193685.5 0 2582104.9 1964012 0 0 779686 1245247.5 0 1698104.7 0 621371 0 0 65463.6 0 0 0 93569.2 0 0 0 0 0 2700315.3 0 0 803384.1 0 1266876.7 1444184.2 434821.8 1127538.5 814451.3 830682.4 769290.2 634501.3 3405861.9 1161597.6 862025.1 0 424135.1 403260.3 0 0 552231.3 327858.5 525668.8 0 1941450.4 0 0 0 851446.2 0 0 0 0 0 0 1709225.1 0 0 0 0 0 0 0 0 0 0 585942.4 0 0 0 0 950151.1 0 1802491.3 0 340.2123_240.2 - - - - - 340.2123 240.2 4 340.2207_182.7 0 544759.1 464557.2 352199.3 220541.5 137886.6 0 0 140649.2 616591.9 965719.3 0 65099 0 58666 0 0 193729.2 268824.9 76279.6 320670.6 101279.3 0 0 100275.8 507714.9 455190.1 175073.9 0 552246.1 0 0 0 0 0 182424.9 159562.7 0 0 340428.8 0 0 193397.6 0 292761.9 0 0 0 397141.5 429087.5 794904.6 800522.9 621987.7 459211 0 0 0 277971.5 0 0 0 277038.3 0 67836.8 0 303904.5 0 18935.1 0 0 0 180816.9 0 0 493302.1 422317.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130372.2 246205.3 225650.2 284317 0 0 0 0 0 0 0 146421 0 304706.6 0 0 0 0 0 0 0 0 102387.8 0 0 284301.4 0 0 136731.1 0 0 0 0 0 0 718058.1 335686.3 0 0 0 0 0 0 0 0 205914.8 0 0 0 314607.2 0 0 0 0 0 0 0 0 0 0 0 0 0 169618.3 0 0 0 0 0 0 0 499070 280959.6 0 0 0 0 0 228964.4 0 123130.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613225.7 0 295435.8 0 0 884048.3 0 145365 130963 130600.8 0 0 0 0 0 0 185222.6 0 0 429399.7 0 0 0 0 0 0 0 0 0 0 338240.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2207_182.7 - - - - - 340.2207 182.7 4 340.2349_236.4 667853079.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23590810.6 0 0 0 0 0 0 0 0 11672713 0 17455832.4 61659321.3 12065275.3 92058320.7 29947530.4 11081808.6 0 8576390 26461317.9 0 0 6960686.1 9784120 0 6311135.1 0 67290563.3 0 0 0 7567858.2 33172193.4 7924102.7 21722394.3 0 49676033.3 16198425.4 9990217.1 7104793.9 0 12000040.4 7740410.1 39320703.1 7416067.7 16889292.8 0 12557315.3 0 5271433.1 9419192.4 0 0 0 0 0 0 0 0 0 0 0 0 35705162.1 0 0 0 0 0 0 16534241.4 0 21409436.6 0 0 12476057.3 14277493 0 0 15598478.4 0 17637184 0 0 0 13384955.2 0 0 13231486.5 24733452.1 13136740.7 0 0 0 17374950.5 17933588.7 18567222 12767703.7 0 28888297.4 0 0 0 0 0 0 0 9547510.8 6117124.1 0 0 0 0 16753809 10171217.6 16685836.5 0 0 0 6921365.8 0 0 0 0 0 0 153273722 7784078.7 0 0 0 0 22652310.1 0 7352160.3 0 6602564.3 0 0 0 0 0 48128617.2 8673163 5887866.6 0 0 27130584.3 6152981.5 0 8738476.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508291.9 0 0 0 297069.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 687645994.6 340.2349_236.4 C07628;C14616;C14883;C15186 Dimethisterone;Dimethisterone anhydrous;(3alpha5beta11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha11beta17-triol;(3beta5alpha11beta17beta)-9-Fluoro-17-methylandrostane-31117-triol;9-Fluoro-17alpha-methyl-5alpha-androstane-3beta11beta17-triol;5alpha17alpha-Pregn-2-en-20-yn-17-ol acetate;17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 340.2349 236.4 2;2;2;2 340.2486_251.9 0 601468 1489480.5 467175.5 830217.6 2509791.8 1034191.9 494903.6 743598.8 4866267.7 1386759.5 905756.1 620219.2 525597.7 549153.6 740490.4 837653.5 831014.4 1415919 708317.4 1285687.5 1504651.1 227429 2335802 634388.7 477570.4 671936.3 1268766.2 1372733.1 941059.8 630969.4 621867.6 1355257.8 721767.3 432081 707630.5 905197.5 719503.7 278248.2 514417.4 0 683936.1 1008180.3 453693.3 441252.1 27839804.5 394693.1 471446.6 565736.1 615442.5 626421.2 139554.4 967298.3 1026192.7 0 188081.8 1064203.4 1474251.7 125569.2 0 0 1578084.2 373372.6 444666.3 521225.4 2282256.4 0 0 534806.9 0 581752.6 1711172.3 17566244.6 0 111289.7 1027096.8 0 0 521753.5 0 1497759.1 13020025.5 0 6468.6 0 0 1790719 1234051.5 0 0 0 66699.6 518457.3 0 0 0 0 228160.1 483003.6 636235 4996592 0 0 0 0 0 0 2342262.8 0 629134 588702.5 0 1423106.7 822273.3 0 0 0 0 1039962.7 0 445520.6 1430488.6 0 0 141915.5 0 0 95393.5 0 106551 1508283.5 1183510 0 1111903.6 0 157745.8 0 0 0 0 0 2417708.8 0 0 0 1322016.5 0 0 1418485.7 438320.7 0 267261.3 1521896.5 0 0 0 0 0 0 9566562.5 3998038.6 0 0 0 0 0 0 157626 520624.7 0 1491180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 959091.6 0 0 0 0 0 0 2090787.2 0 0 900640.2 0 0 0 0 0 614392.7 0 0 0 968839.5 0 7318871.9 0 0 0 0 486939.4 1393290.4 9979226.9 355639 0 0 0 0 0 0 0 0 0 0 0 0 1820108.9 0 500146.2 0 3345152.9 0 0 4117450.8 0 0 0 552888.2 0 0 0 0 340.2486_251.9 - - - - - 340.2486 251.9 4 340.249_165.4 0 35881157.9 382438.5 381881.2 734908.4 526701.3 461676.2 337565.6 561145.5 820609.8 610742.9 448641.8 394459.3 391811.8 673222.8 455874.1 438038.2 691453.1 638918 674122 599914.6 711270 500972.6 495897.1 437997.4 398334.9 418413.8 543936.6 708808.8 529524.2 464328.4 370818.6 579312.6 504149.8 592209.9 486585.6 644691.5 481889.1 421928.2 594392.5 476934.2 480601.3 610318.4 566870.1 937249.7 0 478367.5 426396.6 376006.7 366482.8 49585366.8 37739734.6 217084.2 235519.4 265809.3 310409.8 259290 358364.1 311339.2 0 254448 360324.3 0 264011.9 283907.7 720309.1 200607.2 324085.1 276672.4 0 786564.3 528388.8 0 0 256397 251576.3 331808.9 0 295979.5 260314.9 301979.9 0 279116.4 192517.3 286416.7 256896.5 277265.1 186922.5 306822.8 270590.3 318416.2 246296.6 249384.9 0 188015.1 310643.3 554336.2 234023.8 251522.1 41336053.5 54493762.1 0 0 382589.1 0 383187 0 442619.2 426780.8 466508.6 408142.2 0 595730.8 334128.6 0 0 0 395494.8 522314.2 605157.7 395363.6 458206.2 511455.9 0 435419.6 456222.7 422127.3 420284.1 0 387347.2 316236.1 671195.8 466698.6 364802.5 0 481680.4 393025.1 0 352623.7 423266.9 364384 513667.3 402345.8 376888.9 380238 425521.8 0 418163.3 18355586 35684689.1 0 0 0 0 109093.6 0 0 0 0 4250.1 0 0 107421.3 0 449357.6 1925559.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75214.5 0 0 0 0 0 87367.2 0 0 0 0 0 38631144.5 30410732 0 0 0 0 0 0 0 0 104493.8 0 0 0 0 0 32345.9 0 502755.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34562964.4 0 340.249_165.4 - - - - - 340.249 165.4 4 340.2574_240.2 0 8121258.8 9241800.5 8065431.5 7070251.9 7662495.3 4186725 7126522.7 8965186.5 20281581.5 11138578.8 7792262.6 7766482.1 4798449.1 6781593.7 8954487.3 9422773.6 10319759.3 11321194.5 17618744.3 25674327.8 11762280.5 4079193.3 8847780.7 10680944.4 10189874.3 10022692.8 9584258.3 12228641.9 12238588.5 13170242.2 9446523.3 18906044.4 17228730.8 7410217.7 11369424.6 13468519 9530655.1 3212511.7 11036754.7 903780.7 12007728.5 17005847.4 11047073.7 12927075.4 5222536.3 12562009.6 6351377.9 8700854.6 9303112.7 7190962.6 7820397.2 11885442.1 11768953.6 13055639.3 8657651.4 20756023.9 16403968.3 7631021.2 8897908 9320032.3 14177396.9 7103469 5958911.4 7941270.2 18293814.8 3796144.7 6728595.9 15546929.2 18889608.2 12068603.4 15813124.1 8510828.1 13490539 10389188.2 10507316.1 2303609.6 7834896.5 13298890.1 16678047.1 10696893.7 9493836.1 11398502.4 7286745.8 7139345.7 2010495.3 10140448.1 3707423.3 7692326.4 11476434.6 3598679.5 8338764.9 6400538.9 7012224.1 11034667.8 10486349.8 17755233.1 8749476.4 8330590 5668029.3 5033364.7 8307911.4 8180552 4112841.4 19647080.2 9942217.9 13513378 8320915.4 19102869 14517310.4 5961888.2 7986262.9 11970167.9 8965660.9 23003796.6 4813368.9 14568521 9334277.7 10772834.5 13325060.4 2192742.8 12796328 11131051.3 9155457.7 13767260.7 14903937.2 14699217.4 7498432.2 11006007.8 8362773.2 4237740.6 17961361.9 12357417.7 10396793.5 7419688.4 6384881.4 8753197.9 5228349.4 11686571.5 15403158.5 7233506.9 9412117.1 2552852.5 2910498.7 10517111 11433233.5 10802138.2 10755990.9 5637595.2 7175792.3 9942339.1 9798554.9 5836177.7 3762546.7 18203669.4 5260208.7 11318980.3 7704968 7979667 10793719.7 6507529.4 8504832.3 8193437.2 18638430 10405479.4 17957062.6 14511618.8 14055487.8 6786837.2 8310124.9 11438599.6 6086906.1 5953373.8 10701567.7 10370242.6 5683808.5 17122622.1 5342861.4 19579195.3 7916315.7 9533255.7 5743040.4 7379188.6 17488568.4 14843461.4 8204367.5 8066246.6 7427151.4 5425834.7 11173699.2 2390677.7 6811948.9 14537201.8 17294124.9 15587789.9 5585169.6 14226964.6 13146470.6 7250667.7 6431458.3 9777164.7 10158608.7 14035464.5 13980809 6176991.7 8501217 12844780.2 7416734.3 6154630.3 8956554.4 9678267.4 14889767 13187661.7 4722842.9 12839350.7 8704673.9 26993231.2 10827065.9 7875969.9 9900424.8 18192751.7 11260824.9 9254728.5 8432248.7 13147097.7 10424204 7228471.1 6378431.3 12370186.6 6508426.7 17847398.8 10629438.3 7171370 9110491.6 0 11119666.6 1886960.4 13456620.3 10209890.1 13663014.6 959543.5 11487895.8 5844476.2 8461726.3 8805764.6 5911416.5 0 340.2574_240.2 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M-2H;M-2H Multiple NA;NA 340.2574 240.2 4;4 340.2856_193 0 327571.2 0 186138.2 507243.3 549213.1 374969.1 0 734168.1 616171.3 364876.2 302856 312880.7 131337.2 712539.6 0 278443 665156.4 368416.8 490538.6 769170.4 0 267668.4 252933.9 621869.6 164278.1 181335.1 467953.6 318260.3 0 198401.6 452390.3 293794.4 475302.2 233926 244764.9 445111.6 643576.4 768847.5 482292.5 406452.5 0 727999.8 632179.5 526771.4 0 0 843239.6 106555 0 485842.6 348806.7 0 0 0 547546.6 795367.8 724502.4 520273 196419.8 365143.9 967675.8 0 662674.2 321377.4 800837 0 540883.1 491895.1 615818.8 0 633380.6 0 243239.8 258271.2 245807.7 313799.4 485546.7 510705.4 390302.7 221529.4 404117.4 317586.6 316379.9 260402 150247.9 0 299254.9 327593.8 476366.8 261090.5 209922.4 195039.8 285676.2 444548.9 758358 611861.3 247419.8 244848.5 467397.6 575948.1 199869.3 249049.4 319918.3 0 129095.1 0 278636.5 0 719906 626479.4 0 662419.3 200375.3 661872.5 260398.6 272047.7 644343.9 460316.6 0 439561.4 775458.8 747500.4 255349.3 578524.5 442582.4 396402.6 477468.9 425341.1 583625.7 294107.3 364741.4 422490.5 645512.1 202971.7 486502.4 666340.5 0 573812.5 417594.4 0 285539.1 147872.7 60965.1 799485.3 442265.6 327675.4 289602.1 314016.6 306434.7 235985.3 161587.4 429365.2 100312.5 632220.1 608579.7 563810.7 495549.9 0 327821.8 299272.7 614819.7 484406.2 612874.9 144259.4 995575.3 563692.5 256019.6 637204.7 592621.1 490288.2 223806.6 279789 267489.6 225908.7 267984.1 428753.1 257719.4 683969.1 560660.6 0 579642.1 140788.2 476793.7 364046.6 293485.3 779468.6 212791.2 352834.4 0 330658.8 290036.5 757374 513681.5 673965 451460.9 330751.9 408185.4 536477.1 444726.3 253215.9 276928.1 663049.7 0 676407 563653.2 522396.8 348402 702293 138176.2 263512.3 347245.6 776677.8 241259.7 513898.1 210321 879768.2 331269.8 250302 0 673743.4 515810.7 276864.9 350925.9 0 731243.1 264831.8 272409.4 176506.8 363402.4 442908.9 417347.1 273789.7 0 0 422693.6 0 805199 223385.6 397735.4 591759.2 0 326802.1 291151.9 289181 641090.2 0 340.2856_193 - - - - - 340.2856 193 4 340.7351_27.4 6035960.7 14727557.7 18649017 17641875.1 8569591.8 9550109.7 8501229.3 10944191.9 10526864.7 10793221.6 10546465 9213473.8 7105105.1 7950712.7 8487918.9 7126191.5 10116897.7 11200015 9461502.8 10324121.2 8759379.4 7725164.4 7889422.1 8920369.2 10888427.2 17669985.6 17716586.4 17396186.3 11201338.8 11761739 7747440.9 11034017.7 11397135.1 8963300.3 11417131.8 7994590.4 10781750.8 10222018.5 8669054.9 9456313 6064694.5 8875215.6 8399862.5 8465027.6 7969535.5 8743402.7 9920314 8255223.2 19478024.6 18001780.6 16666204.6 15299440.3 13676532.8 8381162.7 9372951.1 9781110.8 9300280.2 12551779 5944199.6 7097527 14117249.3 11429497.6 14072700.1 9646867.4 8819994.4 9507898 10381395 10375609.8 11452709.7 11500410.7 12351336.9 13433811.2 7341008.4 7927705.4 9570964.1 13153662.2 7955615.2 10962937.8 11480177.3 9709663.7 9682985.9 9122073.1 9133214.3 7935224.6 8351849.7 8926196.7 10759169.1 5461998.7 9879042.2 14966257.8 6056183.2 7795334.3 22524776.6 6878738.4 9833400.2 7800759.7 11944788.2 20949155.8 15790660 14706772.1 16242287 14283831.4 15424028.9 6597893 7859514.1 7876462.1 10201112.6 10446576.8 10239273.9 9746249.3 9702869.6 9065868 10369310.6 9848246.5 8890659 9185001.2 10989298.8 10303510.6 10843080.2 9750808 8225181.6 11919794.5 9868919.7 19692110.7 9489383.9 8003390.3 12854571.2 7906201 7856191.1 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2263657.8 1981764.1 3413739.2 2985867.6 0 3077580.1 4377432.9 7282434.5 1652891.2 1113101.5 4250169.2 2406320 2096167.6 6233578.9 6375635.2 3699325.2 0 3499848.4 3417365.1 2235559.2 3287786.2 3110430.8 3607608.2 3004464.7 3299246.7 1132796.6 5488183 2346617.4 4731630.8 6770888.9 2180118.2 1954706.9 3874142.6 1976262.1 2685326.3 3281913.2 6624138.6 1942925.2 1845228 1957391.2 3247569.5 3188429.6 4655571.1 4005114.5 4642925.6 2334638.3 3355524 2192340.2 2659792.7 1573336.4 4433293.1 4920180.9 3611615.2 5235822.7 3948400 3922090 1664703.2 4079926.7 2771983.5 1545697.4 6132551.8 2647891.1 2778897.1 869758.5 1077054.2 1096966 2963590.1 3075720.1 3980904.9 7489818.4 898214.1 1260957.5 3364881.9 4984447.6 3507378 3201305.6 3102009.4 2632616.7 4139362.5 4605012.7 5117090.8 1652620.6 2959505.7 6871771 2831713.5 3610256.5 2640396.8 1961619.8 4124045.8 3361090.7 3659593.4 4355820.4 2438379.3 0 4154598.5 3628922.7 1531647.4 3258411.1 2075922.7 3348307.5 2001298.8 795776.6 1892999.4 1738657.8 3394777.6 2459227.2 3362739.2 1926450.4 4214007.4 3202244.2 3382039.5 4445929.5 2222322.4 4113541.4 2311019.2 3101418.7 2129300.1 3225929.3 2249274.2 0 3715808.1 7879666.1 1142801.9 4346928 4289409.6 4833147.4 1391256.2 3104383.2 1655568.2 8302328.8 2326575 4128369.6 2111912.1 3070693.8 1412772.5 0 868045.7 0 3798770 1429897.1 5210230.3 4316946.8 1839714.9 3564019.4 4139350.8 3521252.4 2353755.6 1621147.2 2367666 4231024.6 1859201.7 1042572.5 2524547.3 6109306.4 2634232.6 4067174 3437756.4 3017467.3 3339305.7 2408502.8 2150592.5 3879434.8 3825135.4 3529808.9 6271670.9 4286392.5 3110256.5 4551290.9 3280360.5 2823836.5 1748877.5 3476366.3 9466506.8 3127494.9 2606947.5 3831569.3 5102037.2 2345512.7 1977221.7 1773134 2179419.6 5477957.8 2771849 3921555.5 2568626.2 1938500.8 3533878.2 1183622.8 1592361.1 3911855 4923556.1 4886221.7 4305406.6 6409529.6 1726250.3 3035402.9 4243345.6 4398331.4 3697924.3 4101423.8 3552230 2363513.6 5525717.5 4039735.2 3712160.7 1016058 2739951.3 1526275.9 929874.8 1545930.6 3208505.8 1170056.2 4515016.5 2458042.1 4457331.3 2378228.2 1178774.5 5661268.3 963980 3632066.8 3388458.2 1244545.5 3177899.2 3654155.3 6464365.9 3199480 2638874.6 5502411.2 1049418.3 340.9641_24.9 C18968 Carbophenothion M-H Unique NA 340.9641 24.9 3 340.9788_22.8 5189936.6 1828611.9 4265012.1 3606199.6 6027522.6 3934075.2 8152189 6424240.3 4198686.7 2939244.3 8687168 8934848.9 5487352.1 5900610.3 7044531.4 5669215.9 4834277.2 3575988.4 3534560.8 3813344.4 4494777.7 5705060 7357772.1 6627421.6 4802307 3579559.9 3666808.8 8150569.7 4548117.6 3350181.8 4321537.9 3963758.2 3592116.7 6305738.9 5945602.1 6041683.9 3163156.3 5273246.7 8378473.5 3986698.1 2766597.6 3461117.5 3759738.4 4979877.9 5465274.9 7042031.5 3498337.1 3972919.6 3844400 3412931.3 1677361.6 3252675.6 3981030.2 3228369.5 3862201.5 3788932.6 5661910.9 3829563.2 7585631.4 7495598.5 4502602.6 7461332.2 6429397.6 8665775.8 8079592.9 4981022.4 3959029.8 8666747.9 4465540.9 3876611.3 3834783.8 3929304.6 3969449.4 3799938 3327079.6 3558010 5571441.8 7138387.7 4027363.9 4153685.5 4777468.9 9183471.1 4253661.8 6301999.1 6961571.8 5252853.6 3697932.1 5856505 4030634.2 5146416.8 7517373.5 3592197.2 3126176.4 5640723.2 3905905.1 6918139.8 3438551.3 2948548.6 3168263.4 1156307.3 1698175 2887924.6 2869603.2 6927009.8 4261040.4 8152765.1 4598114.7 3250335.4 3393455.6 4159923.5 6769006.4 7435792.8 4349680.3 5820409.9 3936367.6 4293942.8 4132588.6 7766745.4 5687076.5 3062364.8 6817880.2 4789826.5 3406205.6 3312682.5 3434769.2 3491711.3 4054181.3 5378219.9 8229768.1 6259625.8 6845332 3544651.9 3350081.2 3766033.8 3596038.4 7810544.4 8146530.9 2758018.2 5360596.9 6227642.6 6778839.1 2887812 6716596 5828606.4 4170144.1 8109330.4 4889051.9 4596325.9 3115836.4 1254657 3617806.2 2800185.2 6124743.4 6691903.6 6867288.2 4879744.5 3847594.2 7309236.9 3905028.2 4525249.5 3584259.1 3819187.9 5239953.3 4525443.5 3499141.9 5675934.4 3296743.6 4310653.1 6293178.3 8742734.9 6873883.6 4947420.9 6665889.9 3814262.2 2808171.5 4862449.7 4252428.5 6688009.7 4144953 4917000.3 4188345.5 4321276.3 5375981.2 4298758.3 6077678.7 3805338.7 10531698.5 3407051.2 9032694.7 3838411.6 4470025.9 6151260.2 3798605.3 3885688.1 4731083.1 7441603.7 4589093.9 4499832.8 1696196.3 2692608.1 3268495.3 3113936.9 3823378.9 7340970.7 7942390.1 7042780.9 8074540.9 8397178.1 7993176.1 4310219.2 4197375.2 6120163.9 3871158.3 5461289.8 4137546.4 8102833.5 4362080.3 6450362.6 3412039.3 5312691.7 3812688.5 4328138.5 3375655.3 3394860.3 4042757.8 5411480.1 6301214.1 7583524.2 8130478.6 4750295.1 4071471.3 2912812.2 4651323.5 5180178.1 0 3574788.3 4369950.6 7907394.3 3889414.4 3647849.4 5911156.1 3760130.3 4224279.6 3267946.4 3087138.6 1750026.8 4515598.8 340.9788_22.8 - - - - - 340.9788 22.8 4 341.0587_61.6 0 0 0 0 0 0 0 372477.2 0 119863.9 0 0 0 0 0 1389304.9 0 1209963.2 0 0 97885.9 0 523491.6 0 0 0 0 0 0 0 0 0 76070.7 144891.7 0 0 515917 0 0 0 0 0 0 0 152508.2 0 0 0 590490.6 0 0 157143.7 0 0 17885.8 0 0 938288.1 169957.4 0 690249.4 0 0 0 0 0 0 0 518433.5 254423.1 1513320.8 0 765653.7 0 0 0 321182.3 1568800.7 0 0 128063.7 0 234098.6 0 0 0 92213.4 339777.3 0 0 646909.4 78747.4 646305.4 0 0 0 0 0 155504.8 50119.6 0 0 664591.5 0 0 0 0 0 229480.5 0 0 0 0 0 387353.9 883520.5 223236.7 0 0 0 979736.7 0 295596.8 0 133326.3 0 0 0 179461.8 0 0 336618.4 184024.6 0 0 0 370689.9 0 0 164931.7 0 0 0 0 0 245418.7 0 0 286852.9 0 0 0 0 0 341850.7 0 295107.3 0 0 0 0 0 0 0 0 0 273560.9 0 0 0 140232.6 0 0 157353.9 0 0 0 0 2528763.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509366.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464209.7 0 0 0 0 0 325358.4 0 0 0 0 0 0 0 0 0 0 0 0 0 291035 0 0 0 0 319275.8 0 0 0 0 0 0 0 0 0 0 0 341.0587_61.6 C16805 Coumachlor M-H Unique NA 341.0587 61.6 3 341.0979_90.7 844677.6 0 398647.3 419974.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458506 748320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574138.4 588279.9 0 0 455146.4 512407.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689651.2 703948.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344148.8 512024.6 0 0 441890.8 327700.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333897.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524058.6 498548.8 0 0 584722 450417.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530232 452800.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669918.9 0 682260.6 669669.5 0 0 0 0 0 0 0 0 0 0 0 6929436.6 0 0 0 0 1218286.1 0 0 0 0 0 0 0 0 0 0 0 0 573182.9 0 0 0 0 0 0 0 0 0 0 6396411.8 0 0 0 0 0 0 0 0 341.0979_90.7 C01121 Streptidine 6-phosphate M-H Unique NA 341.0979 90.7 3 341.1957_181 213267.1 1021994.8 0 149645 0 449761 213120.2 0 0 141226.7 0 322776.1 0 656850.5 0 0 0 0 0 0 0 0 376080.3 0 451139.8 0 0 0 0 564675.2 0 0 0 0 0 0 0 0 312770.7 0 254052.8 0 0 0 0 580577.6 0 0 1037734.5 0 0 0 0 246584.4 0 241685.1 0 0 0 0 0 0 0 985966.1 0 0 0 0 0 0 210058.5 1520085.7 0 0 261889.9 341199.1 1212623.6 0 0 0 241758.4 859909.3 1150312 438310.3 0 0 0 0 0 0 0 0 0 0 0 0 0 599132.2 176247.4 465118.3 0 0 229562.7 0 0 0 196958.9 0 0 0 0 0 0 0 0 135166 274324.3 0 313916.7 0 123122.1 0 135660.4 204827 0 0 168563.4 0 158880.5 0 293662.9 0 0 0 229259.5 7415568.5 0 122043.9 0 0 0 0 0 262536 0 0 275749.3 174870.1 0 0 265676.2 0 0 122155 0 882339.4 0 0 0 0 326840.3 0 0 376974.7 0 373213.8 0 0 0 0 0 0 0 238768.1 716718.1 0 0 157491.8 0 0 0 0 0 0 0 0 713648.5 0 0 0 112362.7 0 0 0 0 0 788581.4 640669 616560.4 297459.2 191193.8 0 0 0 191280.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622829.2 0 0 0 0 0 0 0 0 0 0 219615.2 0 0 0 0 0 59138.1 0 0 1518894.1 341.1957_181 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M_[+1];M_[+1] Multiple NA;NA 341.1957 181 2;2 341.2066_238.2 3501576.8 1650664.9 2277479.8 1472830.9 0 961803.8 0 0 0 2576744.2 0 84727.6 0 0 0 0 0 0 0 0 145249.2 0 0 490289.4 508588 385360 555135.2 0 0 841979.4 0 0 643852 0 0 728415 2757757.9 0 697811.4 0 75879.7 920169.1 2083249.1 911156.4 1324285.7 1052886.9 0 0 2247260.5 2180755.6 2365238.6 1848264.4 1784696.7 1744480.2 0 372565.4 695536.7 0 0 0 2037009.4 0 0 415168.4 0 0 0 0 512539.3 819666.8 0 463804.9 465117.6 771964.5 2437927.5 2549229.4 0 0 0 1329427.2 394886.4 1137473.4 1287837.6 0 263470.4 247006.9 703126.9 0 0 271073.6 364834.6 0 386972.4 118499.6 0 0 4639108.7 3908509.5 3258730.6 2297870.3 1796733.2 2495186.9 3833895.7 0 923901.5 0 877906.5 0 0 0 0 0 0 0 0 0 2424682.2 375441.7 0 0 0 0 0 2271075.4 0 0 528222.6 0 131177.1 0 0 0 0 0 276266.4 101028.1 0 0 0 0 0 0 0 0 0 0 2192869.1 1514517.9 2240606.1 1917952.5 853669.7 998573.4 0 517492.4 0 681155.2 0 0 508302.1 0 541973 620802.8 0 922187.1 1185376.1 2222815.2 0 1005635.8 0 0 733733.8 518145.2 0 2358855 1100044.9 0 0 470544.3 0 0 0 575798.1 0 0 0 0 0 0 452107.9 0 0 0 0 0 0 954970.9 3398802.5 5406851.7 412064.6 1428049.6 1336897.5 1973868.8 0 0 378170.7 0 0 391579.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1855847.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206186.9 0 0 0 0 0 0 0 792322.9 0 341.2066_238.2 - - - - - 341.2066 238.2 4 341.2108_189.4 0 1732276.3 4740051.3 4072802.5 0 0 0 0 0 0 8946125.8 0 0 0 0 0 0 0 3037150.7 0 0 0 0 6437976.3 0 4327513 4225294.9 1453503.4 864748.9 7459397.2 0 0 4458139.5 0 0 4031148.5 4788373.1 0 0 0 0 0 0 0 0 632666.7 0 0 4049183.7 4094703.7 3951705.8 5145333.3 3978798.7 5634091.9 0 0 0 0 0 0 0 3462744.3 0 0 0 0 0 0 0 0 4252820.2 0 1331439.2 0 5297071.5 4596637.5 0 1431651.4 0 0 1467343 0 0 0 0 0 0 0 0 982466.6 0 1120706.3 0 0 0 0 0 5261371.2 4580835 6094713.9 0 4783858.4 4067263.8 0 0 0 0 0 0 0 0 0 0 0 5210027.4 0 3684775.6 3700302.4 0 0 0 3011103.1 0 5907364.7 0 0 0 0 1485887.3 0 0 1571825.4 0 0 0 7169883.5 0 0 0 0 0 0 0 0 0 0 3619568.5 4152772.5 4304551.1 4326111.2 3811643.4 4839706.6 0 4914407.1 0 0 0 0 0 723877.6 0 0 2734759.5 0 8232709 0 0 0 2844624 0 0 0 0 4985592.4 3750513.6 2948191.5 3211553.9 727260.1 0 5433142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4897797.5 5055845.9 6005638.8 4669324.7 2718871.9 4378830.8 4895839.6 0 0 0 0 0 0 0 669349.8 0 0 0 0 0 0 0 0 0 0 0 0 3703593.1 3839864.9 0 0 5579914.3 0 0 0 0 0 0 0 0 0 0 0 3568138.5 0 0 0 0 3864070.9 3878706 5516761.2 0 341.2108_189.4 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 341.2108 189.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 341.2226_287.5 1678264.6 1071987.9 824034.7 776120.8 1410204.3 632430.2 185957.6 795758.9 746318.1 1710139.9 1391048.9 999636.6 1053881.8 509117.1 779366.7 0 777924.1 0 1447836.6 1435721.1 2596448.5 788023.7 0 1045320 1192596.8 808301.9 705154.3 0 1857702 808188.6 0 685038.1 831907.6 1051131.3 0 1253907.6 1549689 1894916 1236491 0 410956 494586.3 917575.9 880448 1021994.9 757625.8 0 0 664008.2 964778.7 0 934304.9 1299452.6 1240987.3 761175.3 919617.7 1391138.8 0 1010011.8 1129566.9 1304901.7 0 781073.9 1141244.2 1177722.5 0 0 0 1131686.6 618552.3 1364497 1132337 569699.3 1849971.7 972127.4 732404.7 0 0 1323586.4 1363790.1 630909.3 1075007.5 2580672.8 0 0 805558.1 970495.2 609106.6 0 573082.9 831268.2 478160.7 699253.6 792259.6 1006367.8 933071.5 2861749.5 1154181.4 863611.9 788854.5 835333 824902.9 1205031.9 1038234.3 0 935333.6 2338663.3 0 0 0 958146.2 0 0 622671.6 1506459.9 615272.2 1053908.4 1033413.6 712028.2 1176862.7 0 0 0 439691.9 0 0 1760518 0 1085102.7 0 0 600412.8 0 1101320.6 628011 887550.9 0 0 0 1564964.8 0 0 0 0 0 0 0 826386.2 504920.4 0 0 0 0 0 0 43252.3 1081952.2 0 0 0 629568.1 314671.1 918527.3 981758.3 1140686 1180743.6 0 1080231.7 0 0 0 0 0 1097871.9 0 0 0 0 0 686944.6 1082537.4 0 0 0 0 913665.4 1198182.6 1203198.9 0 1400795.6 0 0 1009756 0 1829239.7 1422671.3 1345309.5 973139.2 0 303099.8 649302.7 679494.7 1365288.1 1291329.4 934998.1 0 0 0 1282305.9 692660.9 0 0 0 1165598 1491353.1 912326.7 0 0 0 1076234.2 0 1124597.6 1440308 960008.1 0 1521290.8 1239315.1 0 1310167.2 0 1234842.7 548251 844474.9 0 0 0 0 1768659.5 1065559.2 740595.3 1652.8 1028289.8 1634432.1 786751 1240720.3 455110.5 0 341.2226_287.5 - - - - - 341.2226 287.5 4 341.2331_187.7 819828.4 21602180.8 18484105.8 18636009.2 0 19598.6 0 0 1087511.7 2435812 5277033.5 0 487309.4 0 0 0 0 0 2007944.6 0 2502438.8 0 0 3123641.7 0 20332240.9 19785244 1477738.4 0 5087078.6 0 0 4807339.4 0 0 4115296.1 2701131.2 0 0 0 211013.3 662493.2 1220612.7 717476.5 0 536220.3 0 0 17720219.6 17426963.5 24026278.4 23407896.2 21484459.3 22383919.9 0 542634 2468602.8 0 0 0 1417132.5 4972724.7 0 1894625.5 0 0 0 0 1818007.2 0 6077822.1 2225092.5 1489123.8 1377821.7 20062997 20269026.2 0 0 0 1740665.2 2891120.2 1452030.3 2019830.4 0 1399443 552580.9 1663875 0 0 1443283 1458731.9 2629195.6 0 1435854.8 1097214.6 1448465.8 2238273.1 17918545.4 17954192.1 21435512.4 20204824.2 17116134.1 17221334.2 0 0 0 776376.2 0 0 0 0 0 0 0 3617034.1 567541.6 2713267.8 2811336.9 642763.9 1290797.2 312110.4 2879223.7 1331783.3 17251129.9 0 0 856832.7 0 1815490.4 0 0 0 0 0 579028.2 685846.7 0 392711.6 0 0 0 738839.5 0 0 0 0 20447497 20655759 19895107.3 19571588.2 15020021.5 14977670.4 0 570667.1 0 924764 0 0 0 671976.7 1812070.9 1244354 1810221.2 1718989.6 1756025 1486654.6 0 0 2890946.8 1149691 0 592194.9 0 17492475.6 16358214.7 1757956.4 1884371.4 0 0 3655630.4 2364675.2 0 0 0 0 0 0 989524.9 0 0 388092.2 0 1547571.1 0 0 0 23244276.2 23279056.8 21866609.6 21729137.3 17697399.9 17615247.7 1138592.9 1299515.7 926873.2 0 0 0 0 1713281.9 0 2860245.8 0 1393638.9 0 0 2378099.8 0 1896549.3 0 0 0 18750652.8 17022404.5 0 0 3579880.1 0 0 1055673.2 682798.3 0 1280890.3 0 1035911.5 0 844827.9 1295892.8 1872734.6 0 897134.3 1745983.3 0 18583144.9 17220343.1 22549424.8 786267.9 341.2331_187.7 - - - - - 341.2331 187.7 4 341.2696_261.9 180096815.1 75740804.2 97473676.2 91319635.8 111049503.4 83347527.6 50928533.4 64793331.4 108260427.2 247095264.2 147807829.6 94548021 99598174.8 60934224.9 94106139.9 116863541.3 115937518.3 152271241.3 163587448.5 189984932.6 278838363.7 114258586.1 46137746.8 101333015.8 147978309.2 107816409.9 99107515.7 132770109.9 133182059.8 159658532 154984446.4 100131586.7 189601785.5 226671256.6 72604089.1 129256878.6 149233154.9 137842290.7 43130570.2 160609312.5 18367845 127228229.2 201201557.6 141105142.3 200230827.1 65178724.7 144002724.3 67523746.6 94506705.5 95643550 76617262.7 89651406.5 126602323.7 124684008.3 104168664.4 110404545.7 263057584.5 200605736.2 115159896.8 148563090.9 121724877.2 159683862.9 85275720.5 81146685.6 110598639.1 208161852.7 35852518.1 94707541.7 178027671.6 225086882.1 156234922.2 181368323.5 76153348 162763497 114006316.4 105494501.3 35697058.3 85417116 164842584.5 190245313.6 130771898.5 126207124.3 145511258.5 98201879.4 86054818.4 17413968 111254316.1 59269342.8 115731517.4 141401898.5 38334976.9 102174761.2 70490492.9 106406779 137165367.9 149634861.4 206418706.2 87565340.6 86230568.2 57357980.9 67761888 90344676.7 86585120.6 54868710.2 224375849.3 139671088.6 139603919.1 120907945.5 217090936.3 188051445.5 79081037.3 128586437.3 136817916.8 108988944 251933209.7 63680742.5 167420540.5 133619511.8 167363456.3 144018351.4 30359422 168726193.6 129317703.4 96226134.5 169096304.7 194059441.4 103480956 87396535.7 146759513.4 111966513.8 56029358.3 215708957.2 153614763.1 158359019.1 96534788.9 98678890 111450077.9 51700517.1 137591024.1 192192798.6 67908085.7 127220060.9 35206812 32741124.3 111825550 157199288.5 118633460.6 115309865.5 82486910.5 66157895.4 97132984.6 102001848.2 57796021.7 56794827.2 128277366.2 51043987.6 154484078.4 92959269.7 100044997 159401608.6 88963188.7 60217111.5 120768146.5 226957064.9 160983301.1 162701642.1 172723425.4 166225902 97448169.4 141922305.3 157320752.7 68578391.1 89382266.3 124678672.3 115357028.3 72968839 227721647.1 83021934.1 237741988.4 109011568.5 119572645.5 69564879 86849144.8 215673359.9 190738388.8 99530216.8 120574936.9 105207273.3 88729449.6 156334284.2 14042190.6 94233916.7 162739762.5 211314278.4 185835623.2 75116783.3 155142699.8 100377682.8 65204634.1 63775744.7 110028453.4 113591591.2 198403094.2 184137944.4 76112156.2 136794683 163093153.7 93661548.3 60337098.6 120151404.7 108838103.1 147121915.5 157293889.3 62133224.5 139080813.5 110289100 253551734.7 167737219.4 110744848 85240366.5 221419121 140159385.5 98062927 100902312.5 166181692.8 142392623 101034696 84572598.4 163642743.4 102096559.5 228505269.7 157386072.9 98709670.2 128726876.1 17582613.4 151321192.8 8490596 177215847.8 137066311.7 153146258 11358734.9 142323795.5 93208590.1 97106045.1 102080888.7 57003732.9 86208161.8 341.2696_261.9 - - - - - 341.2696 261.9 4 341.2881_295.4 2245351 2912953.3 3124433.6 3204675.1 3079355.3 3038856.2 3140077.6 0 2956261.5 3028012.5 0 3294154.4 3209607.2 2957527.8 3073914.4 0 0 0 0 0 2777028.6 2812574.1 2857705.1 3227605.2 2831670.2 3030703.6 3211169.1 0 0 3593081.1 0 0 3296259.4 0 0 3202416.7 3296879.4 0 3279965.4 0 4340740.5 3673655.4 3909923.6 3675893.1 0 3908202.4 3447788.8 2862773.9 3943175.9 4025714.8 4554162.7 3722100 3875229.6 4471059.8 3200208.6 3639253.6 3608134.5 2975105.2 2967746.1 0 0 0 2752520.8 3038631.3 2145792.1 3038067 3949601.2 3304651.6 2877350 3261348.8 2923288.8 3143921.4 3225519.8 3378364.2 3784123.2 3834629.1 3546083.9 3346702.3 0 2856890.7 3597461 3069029.9 2718885.8 2556846.1 3875220.9 3723429.4 3255434.1 3320225.1 3149362.8 4068806.8 3751967.2 3392341.1 0 4242741.2 3636985 2688746.3 2938272.5 3633126 3611024.7 3616682.7 3323747.5 3176827.7 3000360 2744416.1 0 2693475.2 2599645.1 2662948.3 0 3187677.6 3138861.5 3207073.6 0 3383197.4 2595202.5 3192796.5 3338930.8 3249415.6 2847494.1 3144615 3702440.9 2955491.1 3710227.5 3415955 3425638.3 0 3567000 3103615.4 3480564.8 3745550.6 3464716.1 2776184.4 0 0 3720886.8 3231732.4 3499941.9 4772544.2 3926491.8 3651338.7 3814638.2 4029215.3 3930969 4473699.4 3560988.1 0 3945345.5 3734464.1 3617742.9 3730331.8 4154951.1 2755936.3 3084289.7 2886618 3054932.6 3689644.9 4203240.1 3934612.1 2982709.1 2923981.8 3588051.2 3234898.1 3187346 2768662.9 2988919.5 3205333.8 0 0 3288625.4 0 0 2808443.3 2935106.9 3331336.1 2874829.9 3730755.4 3957081.1 3577418.9 0 3232127 4011476.4 3218718.8 2817272 3797861.2 0 3615896.9 3073360.8 3369201.2 0 0 3645314.9 3057725.1 4503799.6 0 0 3058664 3321143.3 4394570.8 3321057.7 3550031.9 3594848.3 3133408.8 0 0 3424778.5 3895887.2 0 0 2273027.6 3233901.6 0 3209618.1 0 2944844.1 0 3426510 2963386.7 3360779.7 3563520.3 0 0 0 3075523.9 3545554.5 0 3135090.3 3318935.2 0 0 2925168.2 0 2544183.8 4270450.5 4375251 4462163.4 0 3620918.8 3034828.7 3945820.6 0 3626626.8 0 0 3176409.7 3509373.6 3449439.6 3194524.5 341.2881_295.4 - - - - - 341.2881 295.4 4 341.6506_289.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664309.6 0 0 0 0 0 0 0 0 1336725.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1456212 0 0 0 0 85148 407127.3 1463877.1 78304.8 2559143.1 135693.6 0 1215708.1 0 0 0 0 1765433.4 0 0 105085.2 123492.6 30033.2 278947.8 2158939.8 0 3745051.7 0 2425812.4 2308746.7 302706.7 1594713.1 0 196002.6 159716 1070654.4 0 0 0 0 3177100.1 1451041.3 268883 1843656.9 1149631 262078.6 2226050.5 242901 223508.9 0 1616351.3 335404.6 299573.7 0 328738.6 0 2220886.2 1709889.4 958036.5 337756.6 0 0 279754.3 352236.8 401077.4 281596.3 1303016.1 311185.5 449119.9 637118.6 0 0 0 0 2058363.5 1654677.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416971.1 0 0 4182112.4 0 0 0 0 0 0 401049.6 340154.9 0 307815.2 0 0 436930.2 0 0 301024 398571.6 0 704727.5 875388.9 2149588.3 1110273.6 1913039.5 960047.6 418718.7 634303.6 5016489.5 2410061.2 547028 2183893.3 313938.5 0 197949.7 1728696.4 576382.2 462119.6 2049962.8 579457.5 1280887.7 2375992.7 552804.4 403150.3 1397827.6 670296.4 471028.5 471246.4 529763.9 619312 0 506562.7 470556.3 565598.2 641085.4 834775.1 872637.3 534730.8 737118.7 0 406493.9 0 1705812.2 442108.5 678536.1 0 611829.2 345184.7 630179.8 584724.4 1421490.3 558502.7 341.6506_289.3 - - - - - 341.6506 289.3 4 341.9995_30.6 9375983 180146622.8 149883024.3 137974736.1 4595521.6 4417695.7 4359743.9 4465011.2 4290460 4297039.5 4375608.8 0 0 0 0 0 0 0 0 0 4516317.3 0 0 0 0 137130539.7 119201775.5 4824389.6 4318050.9 4301738.8 4299430.1 0 4481533.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147753710.1 125117338.1 126599373.4 182134341.1 134761103.7 133817384.2 5676167.9 5243501.8 4893087.2 4822280.5 4862602 0 0 0 5345606.8 0 0 0 0 0 5950272.2 0 0 0 0 0 144432110.7 113115432.3 6217578.5 4917935.1 4816266.4 4907646 5639199.6 0 5805927.7 5600227.3 6061568.1 0 0 0 0 0 0 0 0 0 0 0 0 155222634.6 105544523 113067655.7 118902288.8 96878367.4 100297730 396774.3 0 0 0 0 0 0 820236.9 0 0 0 0 2363444.3 0 0 0 0 0 0 0 159470702.9 1396987.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620213.8 0 142785514.8 120556853.9 99989706.3 87682241.4 84854793.2 61495004.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113411296.5 94746801.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153021718.2 75227366 101208007.8 107265256.4 97727243.4 97978323.6 185872.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136780861.7 96284364.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155519041.7 121905584 113627276.9 3378874.3 341.9995_30.6 - - - - - 341.9995 30.6 4 342.02_71.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127117.4 0 0 0 0 0 0 0 0 0 0 0 134776.8 0 0 0 163488.2 0 0 0 0 0 0 0 120149.4 0 0 0 0 0 0 0 0 0 0 0 44580.3 242154.6 0 114796.2 0 0 44464.8 681016.9 0 0 127787.3 75599.2 96062.5 0 0 64313.9 0 0 0 176210.5 57628.2 0 0 0 0 0 0 0 0 0 0 0 0 536915.5 0 0 149358.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250951.3 0 0 0 0 92313.4 0 0 0 0 0 0 0 0 0 0 0 226266.1 0 0 542518.2 0 0 0 0 60540 112364.1 0 0 0 0 218850 0 2600.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168140.9 118030.5 0 0 0 0 0 208224.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98591.6 39127.4 0 0 379023 0 0 63567 0 0 0 0 282278.5 114827.4 614212.6 0 0 0 23540.1 0 0 0 0 0 0 0 0 0 0 0 33561.5 0 0 0 0 0 0 0 0 0 0 0 0 0 342.02_71.8 C13310 Faropenem sodium;SUN 5555;Fropenum sodium M+Cl Unique InChIKey=HGGAKXAHAYOLDJ-AWSKWOIENA-N 342.02 71.8 2 342.2144_191.8 0 1228777.6 1038147.3 1072785.1 0 0 0 0 0 0 1891492.2 0 0 0 0 0 0 0 474790.4 0 0 0 0 1474122.7 0 898747.6 895430.1 0 0 1090220.8 0 0 854635.6 0 0 742321.5 883680.2 0 0 0 0 0 0 0 0 0 0 0 790458.1 741128.9 1106320.8 937121.8 1178157.8 1028594.8 0 0 0 0 0 0 0 1192832.8 0 0 0 0 0 0 0 0 0 0 208856.1 0 1126375.5 1046608.2 0 274335.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034512 1071430.7 914459.6 0 1111179.1 1057423.6 0 0 0 0 0 0 0 0 0 0 0 1398437.7 0 808103.2 780488.5 0 0 0 812414.1 0 1214004.6 0 0 0 0 361177 0 0 512954.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1270026.5 1084033.6 551684 1283989.6 956747.3 1033371.6 0 899560.5 0 0 0 0 0 0 0 0 616560.4 0 1523909.4 0 0 0 608389.3 0 0 0 0 1040590 1034369.7 475675.4 704477.5 177831 0 1299542.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070286.5 1293982.1 1040866.3 1243252.7 780067 1108402.4 1071686.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915609.5 826866.4 0 0 966524.7 0 0 0 0 0 0 0 0 0 0 0 494888 0 0 0 0 1207347.8 1018460.8 1071989.4 0 342.2144_191.8 C07120;C14632;C15301;C15467 Megestrol;6alpha-Methylpregn-4-ene-31120-trione;6alpha-Methyl-11-oxoprogesterone;SKI22936;2alpha-Methylpregn-4-ene-31120-trione;2alpha-Methyl-11-oxoprogesterone;6beta17-Dihydroxy-35-cyclo-5alpha17alpha-pregn-20-ene-21-carboxylic acid gamma-lactone M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N;NA;NA;NA 342.2144 191.8 2;2;2;2 342.2364_179.4 0 4628439.4 3731569.5 3601082.7 0 0 0 0 0 0 1210320.2 0 0 0 0 0 0 0 619853.6 0 0 0 0 622620.6 0 3791253.3 3830157.1 0 0 1551238 0 0 969399.4 0 0 422869.1 568824.4 0 0 0 0 0 0 0 0 0 0 0 3364369.9 3363365.9 4684414.7 4213801.3 3788235.2 3803463.8 0 0 0 0 0 0 0 798914.7 0 0 0 0 0 0 0 0 1019294.1 200462.6 0 0 3764239.5 3602854.8 0 0 0 0 327219.5 0 0 0 0 0 0 0 0 0 0 269461.7 0 0 0 0 0 3310504.5 3359156.5 3876495.7 3998017.6 3542854.4 3619423.8 0 0 0 0 0 0 0 0 0 0 0 0 0 480483.5 714827.9 0 0 0 689618.3 0 3404605.8 0 0 0 0 442558.8 0 0 330807.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3755889.4 4036630.7 3826708 3898831.3 3434714.5 3003661.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572231.4 0 0 921074 0 3249597.7 3200684.1 574105.2 664590 0 0 0 536563.8 0 0 0 0 0 0 0 0 643695.9 0 0 0 0 0 0 4755834.1 4403458.2 4073654.7 3737236.7 3144369 3243410.6 0 0 0 0 0 0 0 0 0 127551.1 0 0 0 0 0 0 0 0 0 0 2915488.3 2857857.7 0 0 134890.1 0 0 0 0 0 0 0 0 0 0 0 84311.2 0 0 0 0 3261839 3191724.9 4148055.3 0 342.2364_179.4 - - - - - 342.2364 179.4 4 342.2641_182.9 854196.6 40596611.7 881263.3 833838 1136108.1 1543377.8 1131224.3 1007313.3 1604272.9 2848315.2 418581.6 2102543.9 954975.3 1774274 1232692.3 1162720.2 824370 1289014.3 2376520.2 1455723.2 1805053 1902001 1181371.1 942599.6 997788.2 967548.9 995791.9 1619988.8 3568365.5 1368296.7 1246615 1148932.8 1843716.7 973932.5 4129904.3 1339352.1 964223.2 1275392.8 1291223.7 497562.8 1177822.5 2255529.6 1679655.4 813770.2 2284425.9 1723241.8 1664192.7 1272762.1 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5384187.6 6001826.6 5099800.6 8424687.8 4307145 4363379.8 4187564.2 4163736.8 3931957.7 3857032.9 4654692.7 5894770.4 4718286.5 3759926.7 4322860 1320676.8 4302574.5 4222553.6 5831327.2 4021501.9 7079766.7 4802833.8 9009544.8 11234063 8364529.7 9191481.8 17003349.1 13368434.1 5374106 2768686.5 9064599 3156228.4 3211779.8 5030737.9 3521389.3 5652755.9 6420201.4 4455973.7 2941463.1 10848473 3632722.2 3691545.6 4832606 2716622.7 3690456.8 3887660.7 3289960.4 3774985.1 3717738 4460067.2 2531266.9 6800263.6 3988457.3 4216765.6 4091656.7 5867963.5 4306890.9 4724930.4 4640748.9 3071656.7 4644847.2 4884104.3 6540414.3 6464644.3 3406669.1 11716732.2 4351800 5683690.3 7940491.4 5532921 9493562 9099741.7 4783777.6 3262021.6 8059921.6 4859914.7 13941160.7 14177302.4 6003672.8 5347602.5 3985325 5469977.4 3670761.2 4168004 5471445.8 4068644.7 3796699.1 4138234.1 6909261.4 5674913.7 3005907.9 5504031.8 3863748.8 3801025.2 5150701.1 4018438.9 2112299.3 2512560 8240289.3 6827322.1 6199486.5 6506991 8501095.7 7653477.3 4445955.6 5670611.2 2936302.8 11977964.3 5606472 8474071.3 2223757.2 2610194.5 701041.3 3877295.6 5617924.8 5464901.8 5620021.5 2941038.5 4721312 4412351.7 7543473.2 4550120.1 4806788.1 13932872.9 8023238.1 342.9135_24.3 - - - - - 342.9135 24.3 4 342.9757_22.9 3525062.7 0 2996707.5 2543375 3923472.3 3365866.4 4432122.3 4435481.4 3937443.3 2637955.2 4477885.7 4495346.3 3420402.1 4348481.8 3826034.5 3670528.2 3518041.8 3489197.6 4789697.7 3070294.7 2588057 3887283.9 4389473.7 4055340.1 3783404.1 4314486.4 2473277.7 4008988 3520860.3 3832022.8 3554528.7 4138230 3679932.1 3411755.5 4362585.2 3688018.5 2689830.7 3134558.8 4115500.7 2773377.1 3613373.8 3067929.5 5856490.3 4081473.3 3584092 4102971.2 3231392.4 11003907.8 2241377.1 2680366.1 0 1049154.5 2770549.9 2741976.1 3163097.1 5235083.9 3964551 3216687.8 4761439.2 4012218.2 3729044.2 4785569.8 4216128.4 5703460.3 5477964 3192673.8 2987259.4 4751192.6 3473990.8 3169779.8 2916810.7 2930150.9 3960887.9 5532114.8 1800226.7 2388967.1 3766649.6 6772000.9 3469037.2 3293723.8 3229822.2 5837221.1 2968179.7 4418736.8 5862813.5 3447460.8 3078121.2 4019227.5 3397178.5 3362001.1 4694765.4 2918510.9 2772898.6 4427417.5 2958397.7 7455869.5 4395275.4 2285312.2 2559175.8 0 0 2232554 2205546.4 5065764.2 2932000.7 4766154.4 2880394.2 3484424.9 2294270.6 3260969.3 4227451.4 4459511.4 4412478.4 4362177.1 3380776.5 3341781.6 3357730.1 4939827.4 3522873.5 2296942.9 3875534.7 4816677.3 2854693.6 2302317.1 2785750.6 2299800 2793248.4 3862669.7 4899329 3978580.6 4374697.9 2989971.2 3771474.6 2414338.2 8175887.7 5063570 5045086.3 1676194.3 4093575 3916326.7 4073746.2 6417670.9 4621910.1 5698073.1 3448947.8 4850832.2 3200326.9 3141622.1 0 0 2326919.1 0 5217210.3 3346302.2 4671915.4 3305663.6 2542113.3 4497981.3 2352348.3 3050912.8 2937325.2 3690522.5 2854687.6 4964395.3 3478267.7 4230739.7 3369237.5 2228689.7 4267683.9 4812248.8 4543857.6 3511987.1 4505936.3 3383926.3 0 3769045.8 2443222 4056357.3 2839703.5 4744649.6 6041467.9 2347639.7 4759273.9 6041334.8 3588111.1 4277610.7 5860699.7 2410367.6 5961753.5 2412861 3734093.1 3944255.6 3110407.8 7169398 2735061.6 3932273.9 2678249.2 2655588.3 0 0 2227786.2 2307578.4 3285809.4 4607820 5328334 4858764 6874407.1 4435200.8 5262023.5 3282471.6 4331283 3661408.9 4113487.8 4337880.4 2978470.1 4798514.3 4359980.5 4838798.3 3579207.5 2951875.5 4791171.3 4477707.6 1661292.7 1437867.7 4445530.1 3555583.5 4146670.9 5379992 4969345.6 3439174.9 3518130.2 4813929.9 3655616.9 3252176 1550622.5 2537470.7 5087789.8 5601110.3 4613776 3079936.2 4186940.6 3012634.8 3422381.2 994794.6 1885295.1 0 4021031.6 342.9757_22.9 C01143;C20423 (R)-5-Diphosphomevalonate;alpha-D-Ribose 1-methylphosphonate 5-phosphate M+Cl;M+Cl Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA 342.9757 22.9 4;4 343.0027_32.2 3633367.5 17121078.9 13738051.9 11977871.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12274755.8 10338824.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12375982.9 10617527.9 10714855.9 14767937.8 10262994.3 8671019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13006877.9 8025006.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12143192 9882471.2 7803210.5 12042081.4 7853955 7960083.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12031949.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12271948.7 10449373.7 8703118 7908868.6 9100281.3 6516407.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13074160.3 10188110.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15568223.7 8366821.7 11003009.7 10859443.1 9323189.7 9641906.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7991170.1 10089498.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14055118.4 9610876 10101140.2 0 343.0027_32.2 C14510;C19016 Fensulfothion;Sulprofos M+Cl;M+Na-2H Multiple NA;NA 343.0027 32.2 4;4 343.0918_19.3 2270198.2 3536184.2 0 1110074.1 0 0 0 0 0 0 61182.4 0 0 0 0 0 0 0 98512.8 0 0 0 0 74335.3 0 0 0 317811.3 0 259098.6 0 0 0 0 0 87680.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7230056.6 10384200.7 2051656.7 1841449.6 0 0 0 0 237225.6 281554.9 241888.5 507758 224839.3 172185.2 325478.8 0 206027.3 271054.4 251089.4 205320.1 313333.9 223844.6 216459.6 228287.1 1744862 1930082.1 238933.1 409835.7 285997.5 292299.8 632962.2 580407.4 324675.1 293802.9 295472.6 349690.3 183427.1 305713.8 1041938.7 229543.3 389166.3 1870051 198809.3 310656.3 210831.4 434050.3 0 0 0 7296766.2 5389404.6 0 0 436479.1 336857.6 419922.3 325304.1 1004014.9 399988.4 447899.9 490274.5 441105.6 372490.5 448627.9 723215.3 328779.5 736080.7 832881.8 437393.4 322901.4 394491.1 680810.6 267582.3 232917.8 311023 275986.9 409600 397806.6 775087.7 466789.6 403166 593339.2 687964.5 368845.9 288436.2 789137.6 411676.7 0 421531.4 570699.5 528303.6 296677.7 558921.8 372522.3 408145.4 832330.9 1794869.9 2179954.9 12621242.2 7965616.2 0 0 253480.9 630739.9 443985.6 0 0 0 0 0 0 0 350568.2 0 0 0 0 0 1353821.7 390138.2 251938.3 0 232710.6 0 0 558362.1 555843.4 417572 0 445517.1 449683.5 202908.4 186310.7 0 255942.4 0 403158.6 232468.6 499513 0 170941.7 212606.3 1572550.3 187789 248006.3 385799.5 0 0 6155544.1 6892117.2 0 0 220577.2 179055.8 303130.9 337092.4 504539.4 375525.7 488423.4 621565.7 254959.6 347397.1 251949.3 492387.2 267202.8 562245.7 462672.8 348599.9 304781.8 402457.5 238908.2 431377.4 1983807.4 1642032.9 386252.6 467538 1803944.6 756600.4 617950.4 1493088.1 363756.4 1896473.1 310088.3 225540.6 0 354131.3 398989.4 678894.1 536639.8 412937.3 546534.6 424283.3 389000.6 211765.5 218122.2 10921504.1 521974.7 343.0918_19.3 C04079;C09318;C10514;C11324;C11325;C19022 N-((R)-Pantothenoyl)-L-cysteine;D-Pantothenoyl-L-cysteine;N-Pantothenoylcysteine;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin;Binapacryl M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA;NA 343.0918 19.3 4;4;4;4;4;4 343.1115_184.2 0 595499.9 539220.4 528142.9 0 0 0 0 0 0 294690.5 0 0 0 0 0 0 0 0 0 0 0 0 272448.9 0 563713.5 586573.7 0 0 0 0 0 0 0 0 206839.1 104731.9 0 0 0 0 0 0 0 0 0 0 0 479515.7 451497 871523.8 843765.7 501847.7 517636 0 0 0 0 0 0 0 148318.8 0 0 0 0 0 0 0 0 0 0 0 0 544774.2 524797.3 0 0 0 0 154199.9 0 0 0 0 0 0 0 0 0 0 152927.8 0 0 0 0 0 476530.1 0 708077.7 839261.8 375383.6 519456.6 0 0 0 0 0 0 0 0 0 0 0 222333.8 0 351888.3 422675.5 0 0 0 406250.4 0 546362.7 0 0 0 0 139158.2 0 0 0 0 0 0 127542.5 0 0 0 0 0 0 0 0 0 0 629040.2 667419.3 0 840517 494994.6 457015.8 0 213083.2 0 0 0 0 0 0 0 0 0 0 339356.2 0 0 0 51537.9 0 0 0 0 439556.9 427583.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431111.3 648261.5 704566.9 713016 393779.7 581586.7 0 0 0 524429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360063.2 486433 0 0 153381.6 0 0 0 0 0 0 0 0 0 0 0 99878.2 0 0 0 0 431303.7 456725.5 738207.8 0 343.1115_184.2 - - - - - 343.1115 184.2 4 343.122_72.2 3636502.7 0 1373793.4 1376212.9 0 353812.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1746010 1359191.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375948.2 0 0 1306344.7 1366737.6 0 0 1392113.6 1736711.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387896.8 1395538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571350.7 957962.8 0 0 1662957.3 1277205.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275023.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1296647.3 1514590.3 0 0 1350013.4 1111106.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1494995.3 1383716.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1598042.3 1372255.5 0 0 1077876.8 1269152.3 0 0 0 0 489646.2 0 0 0 1977888.2 1901191.9 0 0 0 0 0 0 0 0 0 535522.5 1178757.7 1173448.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031802.3 1173037.4 0 3911003 343.122_72.2 C05399;C08254;C09353;C09388;C10338;C15118 Melibiitol;6-O-alpha-D-Galactosyl-D-glucitol;Clusianose;Calaxin;Deoxyelephantopin;Echinone;6-((1S)-1-(Acetyloxy)-4-methyl-3-pentenyl)-8-hydroxy-5-methoxy-14-naphthalenedione;23-Dihydro-2-(4-methoxyphenyl)-567-trimethoxy-4H-1-benzopyran-4-one;4567-Tetramethoxyflavanone M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PYZZIILDSAJNLZ-QZNPSGCDSA-N;NA;NA;NA;NA;NA 343.122 72.2 3;3;3;3;3;3 343.1395_36.1 436389.9 0 0 13763819 1836632.3 1298057.7 1126667.7 2866415 1052779.8 1480859.1 1669436.1 814621.7 1286621.7 1204676.3 1175195.9 427597.3 1114862.5 1632430.5 960790.2 1804777.9 1181005.7 1216779.8 1346839.1 605262.8 5948423.9 0 2651960.8 2129565.3 368091 2021979.3 1729253 2369092.6 1762445.8 1602362.9 1093025.3 2667162.1 1939903.7 1049895 972646.3 1925799.3 127515.2 1497103.9 809282 1697060.1 1483806.6 1210364.2 858391.6 1539991.9 0 0 0 0 15057828.3 0 1660892.2 1188916.9 1641116.8 1209337 1281824.5 1331476.8 1177981.4 2108717.3 1316659.2 1018868.6 1354745.4 1249678.2 0 1352092.9 840881.2 2294569.6 1743128.9 1681531.6 1556374.7 1360388.1 0 0 2119512.6 1514143.6 1402430 1946184.6 1532566.6 875096 2549999.9 531822.5 1243776.1 1030536.5 1378295.1 1201011.5 2140725.1 1088045.9 2198622.1 966356.8 1569557.4 1397394.3 668429.2 1188840.1 920056.1 0 0 2518866.5 0 0 0 1485084.8 2065991.7 1523422.7 1356989 0 2817857.6 3856308.6 2231123.9 2786299.7 2321778.7 1631507.5 1057179.5 824871.5 2151053.5 1952701.9 791550.3 0 2045874.6 1245052.4 0 0 1004189.6 0 2042983.9 1710895.6 938056.2 1765536.9 1310278.6 1686795.8 1194969.6 2132613.1 1040206 3517240.9 1866806.3 333151.3 3832368.7 1004194.7 3111833.5 554986.9 2679072.2 1344363.7 3110625.4 2207548.2 0 2845135.8 0 0 0 1317228 1398122.8 1500452 1350873.3 1717669.1 12100486.6 2186159.1 1086658.7 1205996.3 904659.6 1609572.4 1179525.4 890586.9 1534065.9 2495713.9 1287310.3 1002789.2 930286.7 12082210.8 1247678 1309383 1042678.7 0 2031960.1 908666.5 1101560.6 1214848.2 1417726 922563.5 1389019.9 1056992.9 1686364.1 1096435.9 2394342.6 1211131 1580545.5 857191.9 1704208.6 1373645.6 1089822.8 1890578.9 2388053.3 1139295.9 1516589 872890.1 1670019.8 520556.7 0 928478.5 0 0 2139318.4 2129956.3 2616056.5 0 1137471.9 2780459.4 877557.4 726197.6 2787802.3 1313187.1 1192816.4 1821641 1391413 0 1664257.9 551494 1072980.1 0 2826516.4 0 0 0 1687598.4 1890768.3 428985.7 2074402.3 1494418.9 0 1677769.9 0 0 1139902.8 134941.2 636814.3 5014413.1 1703959.5 1803917.7 3861261.1 2783910 1486010.5 1360837.3 0 7480959.3 0 886211.9 343.1395_36.1 C11652;C11653 8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M-H;M-H Multiple NA;NA 343.1395 36.1 3;3 343.1549_188.7 46461.1 0 0 0 0 229156.7 96552.1 0 0 0 0 0 288201.4 0 0 167582.7 0 295594.6 1083730.4 0 0 0 313587 1367105.8 745880.3 0 0 1611314 0 62161.2 0 0 0 0 0 0 0 569587.7 1502516.5 963249.9 62519.2 0 0 0 0 710584.8 168739.8 1966664.7 264004.5 274037 817796.7 513442.3 371404.2 279088.3 2958974.8 991948.4 0 0 99091.3 239226.5 0 0 835760.7 2749072.7 0 0 0 0 111875.7 0 0 0 596148.7 408578.2 336531.7 257832.9 0 714641.5 0 277671.4 0 278723.4 276742.6 276832.5 0 0 0 330993 0 167936.5 249390.9 0 0 369754 256750.6 0 0 192705.4 222962.4 450424.7 621968.2 150362.6 0 0 0 0 0 0 0 2274109.7 404931.1 168084.8 0 194361.6 0 91926.6 0 0 0 0 0 0 169365.8 215971.4 0 0 318849.3 0 0 1832056.4 700346.4 0 732626.2 262104.5 706678.8 0 0 0 0 0 393655.1 0 80574.2 535448.1 0 0 130564.5 208056.1 0 276685.3 0 23411.5 0 213000.5 0 2832596.2 0 0 0 0 966227.1 582293.6 571841.9 548343.3 343346.3 0 0 0 0 0 381284.9 0 959469.9 40455.5 0 0 65127.3 0 399447.5 623714.3 295243.4 0 0 0 62517.8 834542.3 253593.2 0 340961.5 2749597.9 521409.4 584644.6 0 0 141377.7 615610.5 0 0 175585.9 797315.4 463197.5 207509.4 0 300509.7 0 481878.8 0 0 1284197.3 436619 0 0 0 0 0 0 2168446.1 823706.9 182263.8 0 338361.2 0 347511 266030.7 284450.8 0 0 0 488474.9 0 558766.5 0 0 0 0 0 0 0 528277.4 0 257139.8 0 560861.4 311168.2 249165.4 0 307190.6 343.1549_188.7 C09022;C09051;C12075 Affinisine;Borrecapine;Tetraphyllicine;NSC72114 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 343.1549 188.7 4;4;4 343.1673_102.9 119269 0 0 171815.3 0 0 0 0 242214.1 0 0 162557.4 0 206446.8 0 148845.9 0 0 0 0 0 0 0 298531.4 0 0 0 0 301300.2 0 195790.1 0 0 0 259007.2 187501.7 392336.3 0 0 0 0 0 0 0 0 0 0 0 217219 0 236967.4 0 0 0 0 0 0 0 0 142795.5 0 0 0 0 0 150786.8 291260.9 118005.1 0 0 0 0 0 0 0 0 0 0 672677.1 0 268189.5 1151420.1 0 0 0 220845.8 0 0 0 0 191718.5 287358.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1127298.8 384048.4 0 77159 91269 88179.8 0 0 0 173289.3 0 0 0 0 0 0 0 0 164351.4 0 0 0 0 201222.6 0 280219.8 0 0 100793.5 0 0 460157.6 0 101350.4 49842.2 206401.2 0 301489.2 0 237261.2 0 143543.1 140558.3 67647 0 207779.2 0 0 0 291052.6 194630.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67325.5 0 0 0 0 0 0 353990.6 0 0 0 0 295239.7 0 0 0 0 0 0 0 0 0 0 0 0 0 192146.8 202930.4 0 0 130437.1 0 0 501244.1 0 285686.9 227190 0 172487.1 0 297579.2 449276.8 0 0 234644.7 134386.5 166090 0 0 0 103071.8 144179.2 156568.2 0 0 0 196651.9 192145.8 0 0 0 0 0 0 0 0 410765.5 0 0 0 0 0 301561.1 180210.1 0 0 142577 343.1673_102.9 C07805;C15066 Formoterol;alphaalpha-Diethyl-44-bis(2-propynyloxy)stilbene M-H;M-H Multiple InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N;NA 343.1673 102.9 3;3 343.1914_179.4 14772.7 2952931 6981377.2 7376734.2 0 233789.7 0 0 2355305.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8342989.7 8660069.7 0 0 0 0 0 2686695.1 0 0 2184913.3 0 0 0 0 1496671.1 0 0 0 0 0 0 0 7789826.7 7857190.9 3507180.3 1282124.8 3540894.7 3846630.3 458453.9 0 18525931.1 20214738.7 0 0 0 0 0 249641.7 0 0 414882.2 0 0 0 0 0 0 0 3830703.3 3850336.4 0 0 213057 0 22665422.5 0 414878.2 0 8275637.8 562773.6 6996601 338883.3 0 0 0 20403950.8 0 0 0 87487.1 0 3605321.1 3717405.1 2058894.6 1624037.3 3566910.5 3326022 0 25901644.1 22692237.3 0 0 0 813200.2 0 4646644.5 0 0 0 0 0 0 0 0 0 0 0 3282646.3 0 0 0 0 0 993881.2 0 0 0 5666784.8 0 0 0 0 0 0 0 0 0 0 864692.5 0 3192856.1 3401252.6 1619364.6 2088046.8 5290386.5 4902026.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5602905.8 5545065.7 0 0 0 0 0 0 0 0 0 0 0 18353581.5 0 0 990958.9 0 0 0 0 16103485.3 0 7421093.8 7545202.6 1750808.8 1714412.8 4566119.8 4712438.6 580603.6 0 0 506578.8 0 0 0 0 0 0 0 0 0 0 0 0 377439.4 0 0 0 4596065.9 4097169.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23989363.6 0 0 4096376.6 3813097.9 1372559.2 0 343.1914_179.4 C05490;C14478;C15135;C15208 11-Dehydrocorticosterone;21-Deoxycortisone;17alpha-Hydroxypregn-4-ene-31120-trione;3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate;Bisphenol A bis(2-hydroxypropyl) ether;Bisphenol A propoxylate;22-Bis4-(2-hydroxy-2-methylethoxy)phenylpropane M-H;M-H;M-H;M-H Multiple InChIKey=FUFLCEKSBBHCMO-IWBQTIMDSA-N;NA;NA;NA 343.1914 179.4 3;3;3;3 343.2123_180.5 665897.6 221800.9 343916 338427.9 635186 461119.8 630457 717866.9 477036.4 345988 515788.2 513368.2 465833.8 623168.2 654664.3 553544.1 495553.1 425870.9 684459.4 215030.3 503888.9 545020 567930.9 484245.3 581188 263527.3 307361.5 708560.3 393275.4 685420.9 555495.1 525797.5 424532.8 607641.4 617943.8 667712.6 438988.1 767595 682326 425351 665984.4 206496.8 113679.5 274404.4 241341 590852.5 183753.6 604665 291018.4 131340.4 314868.8 211428.3 202753.7 154897.9 427712.2 444565 804401.1 405149.5 641913.1 825039.8 587981.1 661623.4 636878.7 874382.9 530815.3 416304.9 525426.6 608863.6 550703.4 589891.3 603018.1 715801.6 685748.5 647662.6 239309.4 317345.4 419339.6 333458.2 0 0 255982.3 281884.6 388343.8 538314.6 351505.5 386784.7 537524 383023.1 506238.6 417779.8 341151.6 304771.8 340930.3 520840.1 702858.1 550681.5 353694 284707.2 363089.6 686873.3 758804.8 499154.7 321523 567778.7 160016.9 669174.2 245480 351235.5 461215.5 634671.9 557000.2 654958.2 248582.3 533423.8 472404.8 443745.8 254084.9 345851.5 467519.1 583287.8 431409.2 269655.3 829064.6 389654.3 623031.4 406484.1 543553.3 609116.1 212039.2 404384.4 493938.8 624280.4 659488.8 580682 495241.7 772241.6 377489.5 385816.5 996316 529186.1 537252.5 499971.9 582050 503894 247389.9 202656.4 334125.7 352638 362386.2 267703.5 355837.4 292833.4 521969.7 308717.6 831610.3 812937 493235.9 351261.2 343851.5 515265.9 693856.3 470476.4 279143.2 379932.3 0 457159.1 468544.2 395841.4 672177.3 456914.7 826099 94912.8 537272.2 543607.1 403540.2 700157 298918.6 51131.7 517026.7 472318.3 570000.3 583523.8 623650.3 389612.1 383963.2 454594.6 640299.2 627419.5 594019.7 673978.8 679164.9 780908.3 404998.8 340589.2 441801.3 523285.5 312536.1 466184.6 280389.7 337676.8 448916.6 513272.7 350855.4 523844.5 660327.6 857990.7 938139.8 0 0 357559 476987.3 428676.2 293713.5 0 0 0 0 0 503917.3 0 331386.1 0 428734.4 343868.1 537927.8 0 386191.3 0 0 257781 0 499562.9 422430.5 340053.4 736391.5 570061.6 263420 869056.6 371979 522681.8 398171.4 500799.1 763952 361248.5 450670.5 357279.9 323347.8 343.2123_180.5 - - - - - 343.2123 180.5 4 343.2123_72 278618.3 4388324.1 10609411.3 10207592.9 279403.9 228909.4 146257.3 333484.4 540370.1 394231.9 861852.3 170489.9 346240 124884.1 155872.2 239589.9 156650 261725.6 372493.8 279657.4 134810.2 1100311.4 222553.9 267726.2 140918.6 10235336.5 10770604.8 265148.1 256503 841632.6 212266.2 332294.2 541762 295703.9 241821 414523.3 369123.4 88660.5 240595.8 109080.7 16045168.9 36688 63850.3 180691.7 402235.8 274993.8 154622.7 238545.7 3725123.9 9935356.6 3910265.5 4615156 8665824.7 12737888.8 1065438 146814.2 384938.6 308860.5 294372.3 134799.7 163558.4 526859.5 226960.6 308432.8 259852.4 273345.7 161351 207648.4 352537.2 378267.8 496766.6 341044.3 201563.4 166313.5 12325132.7 12565505.8 257675.7 123958.3 131417.1 153988.2 180269.7 265831.9 514414.6 234023.3 396877.4 132555.3 438595 346442.2 164461.8 361421.5 355230.2 153310.3 193161.5 150975.9 146690 274618.3 506234.4 10404674.8 10752479.1 4094865.4 4621133.9 12392644.6 8418314.1 211473.3 343564.2 309798.5 471171.6 306693.6 395676.2 340639.6 461701.4 572504.9 293822.6 582296 985776.7 513795.4 445979.7 357021 412810.4 439223.9 676006.2 1498750.1 346842.4 4273164 344359.7 503788 542939.2 437896.9 619012.7 342906 372177.4 621398.7 368415.1 547956.3 375187.7 448266.9 405602.8 549160.7 728375.7 406438.1 520514.6 352586.9 749059.8 434354.7 399655.5 498305.8 18192631.4 12583842 6043541 4318130.4 4293392.7 2941155.3 516876.3 364630.4 327551.3 457970.6 443319.5 505491.2 472976 588541.3 717774.4 445876.5 421360.9 492245.6 356813.4 369970.6 427929.4 594521.8 835059.1 520382.6 548143.3 422396.7 580260 13553821.4 9036354 520091.8 413652.8 308267 477726.4 342626.4 830508 422566.3 458895.9 363366.8 770227.4 541701.4 540932.2 400783.1 417731.8 503804 735397.8 540348 354475.9 579436 433828.9 490487.7 18110946.9 12266133 3471513 4584518.6 8422699.7 8509899.8 101077.4 59467.6 0 0 170107.2 0 0 0 0 0 0 121470 0 0 0 0 9788 0 0 0 8735715.9 12942487.8 26152.7 0 1741249.5 0 0 2974400.1 0 234438.7 0 0 0 0 275187.2 0 210401.7 0 0 28998.4 207723.5 7942111.1 11092179.9 4723011.8 191084.4 343.2123_72 - - - - - 343.2123 72 4 343.2276_183.5 327234.5 119217479.7 102316769.4 97499250.5 203038.7 451262.2 0 379511 430353.3 1544777.9 52929646.7 203821.5 403445.1 9104.8 253283.9 285759.3 173364.4 355648.5 29291329.5 1759158.7 438007.9 755303.3 0 32231534.9 51195.4 104922033.4 106556347.3 12312763.7 548405.2 72097190.6 131858.9 403255.2 35056306.6 155062.8 279571.9 36439019.1 24963432 0 0 670276.2 0 283960.1 433304 1111025.7 135530.3 644647.2 859803.7 303784.6 96660772.4 96390152.2 153614976.2 132123196 104418276.5 102388001.3 2970964.9 2533624.7 2535910.6 2728536.8 0 2525295.5 2493858 37305518.4 2741292.8 2367862.2 2506158.8 2739945.9 2692356.1 0 2837487.2 2877636.1 34798687.6 2788674.9 2743314 2525920.2 106450128.5 104321140.6 0 2638129 0 0 32249672.5 2658634.6 2756523.6 3119965.7 2254966.4 2636045 2371822.5 2606780.7 2617890.1 2520345.6 2427087.3 35679013.9 2482963.1 2510668.2 2538841.2 2591611.4 4062417.1 99612915.8 99015464.1 145559847 134542763.7 94901420.5 96983104.9 0 0 0 0 0 0 0 0 0 0 0 44948770.8 0 63182091.5 67130195 0 0 0 66808747.6 0 100510423.5 0 837864 0 0 28847924.5 0 0 24033174.6 0 0 0 31738027.8 0 0 0 0 0 0 0 0 0 51901.5 106037409.6 109470399.7 125579859.1 136556887.3 89189626.6 86605243.8 607115.3 46090000.7 1184714 930062.3 0 0 501986.3 882010.2 775495.1 601476.2 19820526.8 495121.5 65505064 1302460.2 670508.9 1242919.8 27055767.8 0 0 882860.7 0 93494451.4 93386962.2 31908525 23935941.9 756232.6 1156116 2347331.3 4875368.3 549250 755801.6 847362.2 3527713.6 725499.2 776014.7 805682.3 780778.5 755747.7 615540 0 1115483.6 7569712.3 840632.4 2011623.7 123978379.8 117553785.4 135712580.1 119692037.6 89458251.3 90002558.4 51676.4 19778.7 0 74965 0 0 0 13188435.3 0 0 3007668.5 0 0 0 0 0 262474.2 0 356514.8 0 90625770.1 88126888.7 9970.6 0 50719694.2 0 0 495358 0 1086062.6 144988.3 0 0 0 943705.5 0 30192712.2 60293.3 0 0 58830.4 93688364.3 92225196.7 136495582.8 219986.8 343.2276_183.5 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;Lamtidine;Medrysone;11beta-Hydroxy-6alpha-methylpregn-4-ene-320-dione;16-Propyl-3-methoxy-estra-135(10)-triene-16beta17beta-diol;17-Methylandrosta-46-diene-3beta17beta-diol 3-acetate;11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-320-dione;3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde;17beta-(Hydroxymethyl)androst-4-en-3-one acetate;17beta-Hydroxy-5alpha-androst-1-en-3-one propionate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 343.2276 183.5 2;2;2;2;2;2;2;2;2;2 343.2407_269.2 1222678.5 0 0 362548.8 366677.5 193699.5 524613.1 0 0 1908985.1 464934.4 187296.4 0 2699.2 318664.9 472361.4 305974.8 507068.9 0 1078869.2 1177119.4 241116.9 0 425876 740604.7 0 183825.7 4055916.5 415614.6 0 172518.9 0 367694.1 1500411.7 296054.4 431154.6 714266.4 0 0 626992.4 0 0 1217606.2 562500.5 586291.2 836537.5 641357 0 143039.9 0 37028 0 0 200809.7 176494.8 162436.3 403410.7 274645.5 0 166968 0 307433.2 172845.9 0 0 479282.4 0 0 343424.6 426257.7 0 0 0 2880169 0 115015.7 0 0 0 0 0 3496757 0 183525.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541396.2 0 366063.5 0 443753.9 0 209748.8 0 0 0 795936.3 0 326149.5 0 0 0 0 245418.2 0 0 4996760.1 586963.9 589284.2 0 1710693.3 0 0 343884.7 371660.2 0 0 0 269753.7 0 960144.4 786474.7 0 0 0 0 0 296291.2 0 0 0 0 0 2541646.6 803399.6 0 248154.3 0 0 0 0 0 0 0 0 227569.2 0 400278.6 0 0 0 0 95784.4 0 0 0 0 0 3770725.7 0 113280.5 0 0 0 0 143869.3 1382714.2 0 0 0 1388089.7 0 0 0 0 205717.2 138637.5 0 0 0 0 231322.7 0 0 0 672865 0 357266.6 684275.8 0 0 0 0 0 0 0 0 0 934355.7 0 0 0 1075450.5 0 0 321353.8 930993.3 0 0 0 0 0 0 0 0 0 0 0 0 819023.7 0 0 0 0 322587.2 0 0 0 0 343.2407_269.2 C14968 3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one M-H2O-H Unique NA 343.2407 269.2 4 343.2489_205.2 3801585.7 4934817.9 22597247.8 25334810.8 4176715.9 2977568.8 1493533.6 3723592.3 4152224.9 5639675.3 4050672.5 2622094.1 3033215.8 667219 828006.1 3129254.2 2994034.6 4202473.2 3892734.3 5518347.3 4747190.1 1812171.5 2597405.9 2200924.4 2685040.9 24689738 23993884.3 3355845.8 3528580.7 2950095.5 2525744.8 3988702.1 3546108 2582895.9 1536306.5 2643685.6 2722103.6 2517484.8 984323.7 2806882.1 2426958.2 1270367.5 3673947.8 2775215.9 2857815.5 2595972.9 2727283.3 3087093.7 20977245.5 20823781.5 5522910.7 5341847.4 25658470.8 24793671.5 3752459.3 1823513.2 3219631.4 4559424.4 2861348.7 3603131.1 3302915.6 4484660 2071357.5 4639288.8 3319004.2 2410091.8 1990301.2 1776104.6 3912782 3247920.5 5451613.5 3779286.2 2273604.5 2378741.2 22789146.4 23427496 1923458.2 1851973.3 1691291.9 2950959.1 3433560.3 3186649.6 2874214.9 1971992.7 2522789 1398850.8 2297706.2 2926325.8 2509913.6 1809138.1 2377350.3 2718020.2 2816437.3 2430010.2 2315005.4 2941356.1 4722667.6 19910617.2 18893940.3 4991063.2 4844782.6 22274137.8 23042474.9 3566236.3 4703682.1 702707.8 3018620.6 2556569 4533202.8 4891118.6 3767488.6 4343641.6 2286929.4 2976540.3 4639888.6 2021974.4 4595715.7 2298960.5 3678051.8 3581295.5 3273628.7 2236484.4 3891497 22950888.7 1657569.2 2941749.4 2851057.5 3030090.9 2610517.8 2422275.2 2420398.9 6156741.4 3105277.3 4474107.9 2634113.4 3410435.6 2900613.1 1226698.6 3901760.7 2262480.6 2168838.7 2525581.7 4132521.4 2163380.3 3244345.3 1801387.5 25691816.3 26401962.6 6484547.1 4548216.8 20216916.5 19064633.4 1865211.7 1991270 3270634.3 2153539.8 1815238.7 3331696 2724767.7 3849172.8 3799029.4 2385570.1 2675606.1 4780923.2 2675872.9 2959184.3 3433996.4 4031363.6 6483881.4 2047623.1 3504111.4 1785663.5 1758113.4 23944704.7 22911202 2418521.8 3035692 1304346.3 3293648.2 2795811.4 5811495.1 1716229.5 2474200.8 2257644.8 5095995.6 3587293 2871270.3 2203978.2 1762131.1 3913632.1 2011135.5 2704784.8 2350605.7 4070270.6 2735931.3 2486329.3 29334672.7 19333528 4998913.9 4328717.4 21529933.5 22572803.3 1719590.3 2810992.6 918214.2 1791581.5 3710835.2 2831811.4 0 2225945.2 3151366 4974321.1 2729564.5 3104022.5 1124698.2 1064322.2 3339404.2 1533223.2 4196130.5 612870.8 2913107 2783265.1 21998886.2 20554979.6 3093118 3200045.6 2784642.4 1475285.3 1796893.4 4294301.1 0 5895593.6 2751638.2 1755736.6 1684779.1 2045220 2861636.4 2697686.3 3597795.4 5034376.5 1191862.5 3676404 4889442.5 21609861.6 22727836.6 5289586.3 4386432.6 343.2489_205.2 - - - - - 343.2489 205.2 4 343.2682_175 189790.1 8940658.9 0 0 266564.7 268372.2 206701.5 260288.9 273379.2 451884.7 251791.9 287277.9 197267.7 188804.5 290006.8 237469.3 217771.8 265688.2 485546.5 244582.4 376054.1 334886.7 189066.7 327337.6 257268.3 0 230710 425482.6 377992.2 319899.8 308656.8 0 299062.5 229457.3 413325.3 295439.9 280742 252769.6 286970.1 234829.4 260577.6 310515.1 274271.7 245171 487410.7 417925 171203.1 265515.2 207243.2 0 11716349.4 10025068.1 0 202912.3 280813.7 249346.2 0 301680.3 321674.1 207173.3 199186.9 320494.9 287292.7 365842.5 259384.9 343481 264738.6 0 171679.1 300142.2 255774.4 192860.5 231165.3 203002.1 0 240227.9 178889.5 231389.3 249934.8 243834.3 251693.3 171920.2 220705.3 171625.9 295891.6 218185.9 294501.3 209644.4 256668.2 0 260460.6 337732 237817.9 200261.6 158966 293358.9 0 203947.3 0 10372293.3 14003461.7 0 0 292613.4 0 0 287572 260980.3 209020.9 273176.3 297990.3 261741.5 313507.1 297531 297102.1 303299.3 284500.6 378478.2 309673.1 318394.2 302812.8 348426.2 262617.3 269896.4 319329.2 357575 351708.5 242128.1 222075.7 270885 214233.9 312423.9 340576.2 250297.8 254129 367308.3 298525.9 0 340568.3 257990.2 301211.8 304392.6 282658.3 271380.4 256907.3 0 0 312701.9 5767243.5 9769467.1 0 186269.6 193843.6 195055.7 288589.4 0 0 252804.5 151889.4 158129.6 328128.1 204207.9 189179.3 0 0 439881.9 197558.5 0 191877.7 148323.7 190053.1 160635.6 257121.1 201281.6 0 235484.7 234841.7 173657 227397.6 200369.6 299719.7 226569.6 153665.5 225270.8 220250.2 160422.3 0 0 169492.8 118727.4 257419.7 226701.1 290242.7 235154.1 0 169581.3 0 0 10023583.8 8516969.9 94847.4 173263.6 0 53573.7 224687.7 247027.9 167453.3 152977.1 0 196539.8 0 103316.6 250060.2 175980.1 130393 0 194531.3 0 79348.5 0 103432.2 186005.3 0 100535.2 48038.3 0 164871.1 0 0 166878.2 0 0 0 83781.7 0 0 204658 229402.9 322297.8 0 195616 243895.4 139838.5 0 106026.2 9314170.7 82928.3 343.2682_175 - - - - - 343.2682 175 4 343.2761_262.4 2786977.1 1307638.1 1256308.1 1667312.2 1128247.6 1289199.1 951627.8 1266700.3 1952651.7 4520663.6 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6631683.3 4475984 4727297.9 3537391.6 3029846.2 2733059.7 2731014.4 2365136.3 2462933.7 2641575.7 2597574.9 2458650.5 2465354.9 2321907.6 2198424.1 2235081.7 2406636.2 2127401.9 2252521.6 2128775.4 2131593.8 77467093 0 8041876.4 4752497.8 3194209.9 2536901.8 2473564 2618666.7 2429838.6 2552973.3 2063552.7 2163635.5 2120061.2 1960577.5 1993091.6 2330968.7 2056645.6 2011529.5 2060850.3 2041991.6 1991850.7 1854526.9 2071073.2 0 0 0 60594832.8 52029631.3 47965566.6 10389270 590971 0 1505759.8 182154.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63301199.4 56086742.4 17073657.7 883038.8 674321.4 246509.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34924084.9 40817692.5 8918678.3 343.9949_152.7 - - - - - 343.9949 152.7 4 344.0055_18.7 2725298.7 0 4660982.3 4398801.4 2196577.4 1379941 747856.5 606030 523868.9 485739.8 428580.9 442003.8 423194.8 449599 420681.8 682915.9 927049.2 0 0 0 1685970.8 0 0 0 0 3825927.3 4202518.7 2119162.8 787037 552014.7 479565.5 459765.8 438203.7 413332.3 1142189.4 622000.2 0 0 0 0 0 0 0 0 0 0 0 0 3211902.3 4428632.6 7701303.4 5957768.3 6435000.5 5326772.5 2171356.2 621398.8 322636.3 262893.4 245189.6 215689.6 200702.8 225393.2 193030.9 0 0 0 0 0 0 0 0 0 0 0 4353382.5 4612720.8 1166487.5 395828.9 266405 233333.4 268088.2 0 0 208120.9 0 0 0 0 0 0 0 0 0 0 0 0 0 2652280.9 3259344.3 3539748.9 5676958.9 3973801.5 4336447.9 1213868 327431.9 185491.2 147060.2 141397.6 142486.5 143441.4 399849.9 0 0 0 0 0 0 0 0 0 0 0 0 1845309.4 785840.5 331192.9 316660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4412029 5841114 3597846.6 3598153.6 6718798.9 1492028.1 379880 0 0 0 114920.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4408814.2 1533400.9 459243.7 0 0 264830.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3571803 2755860.4 3509798.5 5217729 4779512.3 3523958.6 594058.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3168507.7 3149960.5 463780.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2130980.8 2795836.9 3068974.3 918085.7 344.0055_18.7 C18735 Fluxofenim M+Cl Unique NA 344.0055 18.7 4 344.0752_18.7 0 1041361.7 0 62070.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668350.1 0 0 0 0 1471372 0 0 1185862.8 0 0 0 0 0 0 0 0 0 911715 0 0 0 0 0 174635.9 949918.4 328911.1 1962937.6 0 0 0 1356800.5 0 0 0 0 247325.7 0 777505 0 0 240321.7 0 0 0 269964.6 0 0 0 0 0 0 267888.3 258061.3 463818.1 0 265294.8 279422.3 393256.4 0 0 0 0 251290.8 0 0 0 760631.8 0 0 0 0 0 271240.7 260625.6 0 2136385.4 0 304579 380678.4 383305.7 379408.1 0 372304.7 0 415737.2 357677.9 331556.8 374841.3 0 407930.2 0 518014.2 0 340893.9 0 0 0 0 0 0 0 0 0 0 0 0 334681.4 0 327816.5 0 348386 0 0 0 0 0 332339.6 0 0 349856.2 497879.1 0 0 0 1129380.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218103.6 0 0 0 0 0 0 0 0 0 0 0 0 1020141.5 44131.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975018 0 0 0 130518.1 816815.9 731711 0 400006.9 0 389796.4 0 425224.1 407571.8 413440.2 425293.5 514919.5 454485.9 428690.1 449405.1 598458.4 441202.9 393417.7 454926.1 0 398190.3 0 420856.6 0 0 418704.7 412194.6 0 484466.8 389750.1 0 414888.6 0 0 0 0 0 0 381810.1 386869.3 0 2641598.4 0 0 0 0 564946.9 400072.3 344.0752_18.7 C18493 Triflumizole M-H Unique NA 344.0752 18.7 3 344.1118_31.9 0 20313328.4 15914073.9 15052273.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14339299.8 10732365.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14601061 11159633.5 12350641.2 15605315.6 12371976.8 13061555.8 3304751.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13802366.7 10707519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14520373.9 10543502.7 11505515.9 9928182.3 8655595.7 9790506.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13435101.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16924352.6 12343595.5 10568826.4 11753062.2 10827153.7 9323523.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14229373.8 11012985.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17330408.1 10096401 12412756.8 11782603.5 11142040.4 9107433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13244716.7 10844247.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16655515.5 12270278.4 11185081 0 344.1118_31.9 C08520;C11002 Candimine;Isofenphos M-H;M-H Multiple NA;InChIKey=HQHCYKULIHKCEB-UHFFFAOYSA-N 344.1118 31.9 3;3 344.1351_23.9 0 227208.1 4029363.3 1018473.6 3883949.5 2863772.5 2877832.1 2544642.2 3202769.8 3929502.5 5017440.6 2504811.6 6210778 2270266.2 3714334 5146786.4 5531099.6 4032971.7 0 4337325.8 3323596.7 3734538.5 5613066.3 6827716.3 2853863.7 1100261.9 4098843.8 3351370.2 3422486.5 3770554.4 4377810.3 3885986.1 6379792.5 3214225.6 3342509.6 7783927.4 7609146.7 4883525.4 3401492.1 4165405 4629802.5 2318712.9 4600254.9 4984026.2 3407582.8 4118746.5 6665677.9 2664084.2 4122028.6 3366598 3103884.4 1524397.5 2593617.4 1886420.9 3433446.9 11317541.9 3592316.1 3722805.2 3916945.6 3896298.7 3002173.6 5020567 5876234.2 3103888.6 4064294 3230098.3 3819714 4180276.4 5502390.7 4840998 3258020.6 3861323.3 3794242.1 2721309.1 1861456.7 1738126.6 3117010.4 4179221.1 3805220.4 3672233.3 5320740.9 3987043.1 5263716.9 2758169 4068666.7 4789104.5 3401903.1 4066293.5 5295963.2 5419364 5298953 2232471.1 4050984 4965856.1 5987148.1 6436685.1 3932322.9 1815012.9 2560048.7 2295242.3 588186.2 767170.6 430967.8 2669677 4478833 3759743.2 6773595.7 5220363.2 4535366.7 3361241.8 3290845.2 6115775.4 4217443.2 6413690.6 5685537.2 5554396.6 3121659.7 4357485 4390937.2 3655179.9 3518493 3914391.2 3421177.2 1886665.2 4886126.5 2726356.3 3523279.7 4717920.7 3237848.2 3642726.3 2294226.5 5990412.4 6591908.4 3446309.1 1581347.8 2808284.7 7106250.5 4434446.3 3574044.4 5132284.2 4247420.4 5473671.3 3224025.5 5655783.7 4705064.6 3368753.4 3496501.9 4514776 2176514.5 0 1540326.8 0 5809634.9 4943431.9 7451462.6 3617233.7 1518006.7 4444546.4 5347494.8 3699613.5 3253070.7 2825679 7432913.7 4508507.6 4341558.1 1234022.2 6062128.7 3101855.6 3056294.3 3476433.6 4328877.6 6393345.1 4104945.1 2175160.1 1576404.1 3606781 4481975.8 3618898 2755055.1 3937314.5 2747600.3 6160921.4 6107149.7 3939755.4 3778139.8 2942272.3 4177076.2 0 5749239.5 2567967.9 5849486.3 5605005.6 2676243.7 4396096 2412545.2 4597895.7 4106980.5 1040156.2 3079425.6 1358709.3 700366.8 3333513.3 4549998 5876340.9 5093815.7 4371672.3 4517442.7 4172219.3 5146586 2772237.6 4817844.3 4094411.5 5394982.5 3741312 5259681.9 4795590 5311438.1 5357982.5 2765032.9 4639830.3 5821341.5 3725159.5 673599.2 2591495.5 2234080.8 2563321 3684810.7 4216586.9 4433006.7 3536337.1 5819961.9 2293972.1 8739415.9 3964783.3 0 4922165 4444673.3 3798078.3 1673168.4 2489834.3 2355444.9 3329443.8 5379326.7 0 0 0 0 344.1351_23.9 C19063 Isopropalin M+Cl Unique NA 344.1351 23.9 4 344.1709_176.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434470 0 0 0 0 1545857.1 0 168414.1 1711857.9 0 930283.4 24540.7 0 0 0 0 0 1365852.2 858406.3 0 0 0 745147.5 0 0 0 0 0 0 0 121194.8 906540.6 0 0 0 0 1640770.4 0 0 0 0 0 776418.9 0 0 0 0 0 701860.8 0 0 0 0 0 391985.4 236682.1 0 0 0 0 0 615328.9 839369.3 0 0 0 0 858755.7 0 0 0 0 0 36680.3 0 0 0 0 0 0 315291.9 0 0 0 447060.1 0 0 0 0 0 0 0 864737.1 0 0 0 0 579788.5 0 0 0 0 317064.2 0 0 0 0 0 271205.5 540210.3 0 0 0 0 0 0 0 860239.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 999682.9 0 0 113926.7 0 0 0 194335.4 0 0 31164.4 0 0 0 0 0 0 0 0 21557.3 0 0 448583.6 0 3121659.5 0 0 0 0 303092.4 0 933774 0 0 0 0 1870624 0 927962.1 0 0 0 0 0 0 0 0 0 0 0 391452.4 0 0 0 0 0 0 0 0 0 0 0 118301.8 0 0 773292.1 0 0 2344283.5 0 0 0 0 0 0 0 0 0 0 142803.2 0 0 0 0 0 0 0 0 0 0 0 344.1709_176.9 - - - - - 344.1709 176.9 4 344.1928_164.3 0 827488.6 2494846.4 2600994.9 0 421949.5 340594.1 0 846212.2 0 0 434145.1 341942.1 0 402385.4 0 0 0 0 339508.9 0 764663.7 0 0 0 1905801.6 2781322.7 0 710686.6 450489.4 0 0 0 0 0 0 0 0 0 0 0 0 381381.5 0 794024.9 528673.3 0 0 2077656.7 2134914.1 1260814 101544.1 676598.5 939035.2 46787.4 0 4238741.4 4521579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759851.3 672090 0 0 0 0 4705961.2 0 0 0 1868586.2 0 1533041.2 0 0 0 0 4656780.9 0 0 0 0 0 546962 591549.2 0 459406 753586.4 636004.8 0 5720463.3 5835054.4 0 0 0 599283.4 0 1325638.7 0 0 0 0 0 0 0 0 0 194167.4 0 726875.8 0 0 0 0 0 0 0 0 0 1601770.6 0 0 181208.2 0 0 0 0 0 0 0 0 0 633137.7 707288.9 455309.6 30786.7 1064688.3 661863.8 0 0 0 0 0 0 0 0 0 0 0 0 0 186003.9 0 0 0 0 0 0 0 1041946.6 1081504.5 0 0 0 0 0 0 22286.5 0 0 0 0 4814957.6 0 0 0 0 0 0 0 3881919.4 0 1582427 1265982.6 88390.8 357543.6 1024681.3 959070.8 190834.2 0 0 0 0 0 0 0 0 0 0 0 0 264360.3 0 0 0 0 0 0 999502.1 1040057.2 0 0 240684.5 266202.6 0 0 0 0 0 0 0 0 0 0 0 0 6248474.8 0 0 979832.3 1031434.3 581522.3 0 344.1928_164.3 - - - - - 344.1928 164.3 4 344.2161_23.4 0 552351.1 2006022 2126287.7 184205 174345.2 0 194160.6 194402.9 0 352033.2 0 0 0 0 182853.6 196199.9 189054.9 180735.4 197673.7 175075.1 191934.3 187694.5 175164.2 168136.5 1712093.9 1866616.2 0 178727.2 214753.6 205898.1 177481.4 183756.5 0 183534.7 0 191241.7 0 188372.9 174567.4 3310336.9 0 0 177054 0 865372.2 0 0 1353983.6 1640175.9 570038.4 0 1211768.4 1126867.6 176408.2 312711.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1825345.6 1409153.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1454358.1 1670541.1 1688952.9 0 0 1239456.3 1482910 100837.7 0 0 0 0 0 98925 0 0 0 0 0 0 0 0 0 0 0 228795.8 103527.1 1602462.1 0 0 0 93175.3 0 108547.5 104174.2 0 0 0 0 104187.3 0 105501.2 0 0 94892.9 0 0 105366.7 0 0 2450365.2 2413673.8 534554.2 428271.2 2205124.2 1365475 327899.1 0 138515.4 0 121508.5 0 134080.2 0 117020.6 0 0 0 0 136489.9 130256 0 137138.4 0 0 134971.1 0 1880995.3 1100132.8 125547.6 138928.7 0 0 142878.1 0 0 0 0 141367.5 128346.5 0 0 0 0 0 0 137855.8 0 142213.4 0 2759188.9 1850839.1 518034.2 0 1454254 1474468.3 0 0 0 0 185793.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993381.4 1291839.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1411479.1 1107515 102332.1 0 344.2161_23.4 - - - - - 344.2161 23.4 4 344.2288_174.5 0 27351255.1 22564989.2 22274232.4 0 0 0 0 0 6875.4 14991503.5 0 0 0 0 0 0 0 6355969.1 147429.3 0 99672.2 0 9253869.5 0 24104623.9 23877474.8 2530330.4 152886.9 14616529.7 0 0 7987527.1 0 0 6731698.1 8905609.4 0 0 0 0 0 0 0 0 0 0 0 21881289.3 21546215.2 35516065.4 30352858.6 23694172.9 23121075.8 0 851148.3 0 590961.1 0 601140.1 0 7753019.2 825523.4 0 0 0 613188.7 688702.2 719889.2 726069.6 7673377.4 0 662706.2 895679.1 23895514.2 23987275.6 0 0 0 663000.6 7144479.3 612135.4 0 0 642222.6 616875.1 589180 0 733592.1 0 0 7884876.6 0 984044.4 0 0 939289.1 22481226.3 22160179.5 33145855.5 33576083.8 23739729.4 24004944.4 634639.5 0 1276368.2 728606.9 828057.6 0 766860.4 0 0 641858.5 663666.7 10948566.7 707505.1 15114001.4 17514232.6 753036.8 841160.6 0 17052709.3 0 24933389.3 866670.8 1015451.3 649947.8 0 7311350.2 632925.4 716197 6930331 793220.3 760385.9 0 8767969.2 0 0 825686.7 761023.4 0 762115.1 0 674883.5 0 900265.4 27069979.8 26851962.3 31094723.8 31142073.9 20442490.7 19880421.6 0 10495271.1 0 0 0 0 0 0 0 0 4013810.2 0 15899595.6 274185.9 0 0 5369141.3 0 0 0 0 20592923.2 20327786.9 7733573.7 4844481.1 0 35470.9 177884.1 692709.5 12377.6 0 0 565697.7 0 0 0 101805.2 0 0 0 27276.3 1462074.7 0 391564 27239583.8 27104188.8 31247103.3 28650839.1 20258638.6 20128971.7 0 0 0 0 0 0 0 3269129.1 0 0 440494.6 0 0 0 0 0 0 0 0 0 19735562.8 19094416.4 0 0 11025249.2 0 0 0 0 145838.2 0 0 0 0 122530.5 0 6419149.5 0 0 0 0 20752271.3 20228413.7 31734748 0 344.2288_174.5 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;Lamtidine;Medrysone;11beta-Hydroxy-6alpha-methylpregn-4-ene-320-dione;16-Propyl-3-methoxy-estra-135(10)-triene-16beta17beta-diol;17-Methylandrosta-46-diene-3beta17beta-diol 3-acetate;11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-320-dione;3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde;17beta-(Hydroxymethyl)androst-4-en-3-one acetate;17beta-Hydroxy-5alpha-androst-1-en-3-one propionate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 344.2288 174.5 2;2;2;2;2;2;2;2;2;2 344.2441_262.3 4139587.3 1519625.3 2148714.8 3643436 2219398.8 1593387.7 468782.2 1950510 5465027.9 6067746.7 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3337768.7 2741751.6 2787000.7 3453140.2 1076263.7 1345149 3940717.7 3280811.1 3543233.6 3743993.4 1810509.1 3752635.5 2090775.6 2685780.3 3320249.8 2852684.8 2961906.1 2918028.2 3602433.3 1774970.9 2378141.6 1719528 1405364.3 3290176.5 2856078.1 3256006.3 3169729.4 321378.5 28485.4 160958.8 683506.2 922957.2 950845.6 3417819.1 3624499.9 2524909.9 2821698.5 3243926.6 3107361.4 3437481.7 4427255.4 3571242.4 4077300 3721902.7 4398260.8 1721389.7 2322678.8 3207468.2 3591733.9 3086613.3 3623237.5 4115573.8 3589804.9 685147 3434352 3245663.6 2521004.6 3541873.8 2095920 3895159.4 3457285.1 476123 3016900.9 2100827.4 2657539.3 1883494.5 2724459.1 544017 4118485 3784068.7 2983780.3 2815143.3 2964445.2 3278911.5 2093081.3 4569874.6 0 923739 937423.5 1086922.2 1304823.5 1017013.2 1509471.1 2569761.5 2479640.6 3562764.6 3832346.9 2909270.7 2642084.7 3084682.5 3006191.9 2431477.2 2277055.6 3874304.3 1601308.2 1144441.2 3832804.6 3843919.5 2537363.1 2780323.7 3979713.6 2744400.8 3968626.1 1267308.9 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428147.6 329269.7 345527.3 336382.4 208258.5 417034.3 364475.5 397150 358957.4 301971 536088.1 599433.3 755898.1 655285.1 597680.8 528072.9 519050.1 620515.8 511623.5 500717.7 217059.6 305216.1 198650.5 272263.7 138990.1 114884.2 478681.6 517690.6 453247.2 460360.6 682768.4 505326.9 501013.5 453614.3 411620.2 257253.8 431629.2 478297.1 495494.5 402616.5 465090.5 466600.3 402789.5 431263.3 391418.3 555471.5 198816.1 190984.6 501443.9 641828.7 526162.2 529762.8 400809.3 582390.4 477462.5 407327.7 397493.7 403557.9 372138.5 450755.9 410246.4 413359 431647.4 337136.3 366658.1 436476.7 427434 409490.2 417213.8 283830.5 258254.8 204226.5 382865.5 329743.1 288985.4 465269.7 454530.3 557160.8 515580.9 385463.1 450269.9 464776.4 506382.8 519615.9 581933.8 485871.5 431703.7 481263.5 296470.7 455406.9 532855.5 474606.1 446930.1 345640.8 448034.2 511123 295519.7 475439.6 438621.7 356682.1 406659.2 381939.7 376875.4 556741.4 487648.6 345755.6 409923.8 468308.9 133260.7 158069.3 345608.2 510946.8 307335.8 232201.6 307542.1 339881.7 199784.1 364234.4 0 419849.7 328886.9 319197.9 336265 91207.2 380673.2 343707.1 474500.1 458794.6 513781.8 511750.9 557668.6 444555.4 474651.5 280952.8 456656.9 331077.2 468267.1 366584.9 455626.1 513523.7 350505.6 432987.4 357547.9 528943.2 297483.4 258969.4 389705.6 383370 450633.3 450250.2 526151.3 282190.6 391212.3 369984.2 293867.3 734860.9 487143 388673 461608.8 256370.9 461906 376726.5 272458.5 395593.6 340278.6 457114.2 423099.8 498570.3 458752.8 333779.1 98898.6 135011.5 237137.6 221100.1 510492.4 436097 243324.9 375228.2 282058 508294.3 419430.7 484164.1 466412.1 487983.1 423280.4 508380.3 561709.3 577774 519730.9 567865.5 405399.1 443805.3 319931 510319.1 364257.3 367861 461239.4 454807.3 499679.4 465940.2 420934.5 411797 429767.1 358127 522384.4 289100.7 237728.6 421641 523544.8 396962.7 396218 381310.6 376492.3 364451.4 439426.4 0 194282.9 99107.4 298641.8 344.896_182.8 - - - - - 344.896 182.8 4 344.9791_157.8 337151.9 609483.5 265845.2 535869.7 610510.5 736506.3 480398.9 446495.1 566387.1 308286.9 272660.9 469546.1 572052.9 270802.1 850765.5 561865.6 803258.1 366880.5 590950.2 590507.7 684707.4 753688 320998.9 513566.7 591073.2 633227.3 374288.8 477248.3 502299.6 464539.7 111335.7 336226.8 834656.7 421301.2 484685.9 413894 557198 702611.2 654877.8 293417 521304.1 494437.9 816480.1 295587.7 639189 624080.4 488192.6 527376 476736.7 488253.4 623585 566483.2 455921.7 482334.3 708237.9 345030.1 503942.9 627433.8 345672.6 431222.4 335540.8 270182.6 238344.2 448354.6 790483.6 401975.5 426574.7 464112.7 587221.5 836690 373114.7 744397.8 540222.2 433678.6 454996.3 512135.9 674747.7 852478.7 601757.8 143767.3 548961.9 409473.8 532111 443911.4 565251.4 358297.1 461017.7 651047.7 633819.4 284188.5 501339.1 606799.9 725793.4 933197 658834 607178.7 293645.8 596932.6 404981.4 418469.2 682410.9 567377.7 554203.5 604279.5 407736.5 566069.5 593502.3 276544.6 659374.1 785104 737501.9 822748.8 413541.7 674401.9 440681.9 571154.8 499531.7 727100.1 509825.1 677164.2 272076.5 669168 413967.1 329276 298502.4 683805.1 430173.7 148194.4 382099.7 517668.1 734132.4 506624.6 471931.1 634102.6 411321.5 325764.8 904134 728683.1 379921.8 486742.3 439724.7 294723 441856.9 594792.3 291459.7 366845.7 0 435460.4 485547.7 355553.2 311934.7 598935.3 364125.9 471527.6 711878.2 536920.1 428097.5 761516.1 821670.1 612661 441009.1 592042.5 419417 537378.6 467954.5 245550.1 462884.4 539938.1 479233.9 773639.7 455731.7 410947.8 626496.2 493368.6 313203.5 718651.6 479888.5 562250.3 250608.2 569102.5 455785.5 645346.2 302833.6 502180 860501.1 940326.5 476814.1 515577.8 361283.7 405715.1 719756.9 412549.1 652344.9 244228.9 767967.7 416094.2 418007.9 634587.9 274189.8 569174.5 495864.4 521908.3 336825.4 387726.6 325849.1 584565.2 179211.5 692210.2 322532.4 576879.9 561710.2 244669.6 580069.9 508315.9 599342.3 512943 384431.4 385216.1 680501.9 601648 595040.9 860308.5 705899.8 379831.7 336552.4 630110.9 577578.2 751263.1 563200.6 644582.9 559458.9 605539.8 726762.2 473513.8 564645 502363.4 916960.3 249362.9 232458.5 675534 570573.1 729177.5 382352.9 382901.2 289618.3 348663.1 445860.1 344.9791_157.8 - - - - - 344.9791 157.8 4 344.9983_32.8 17126799.3 290250330.2 232656467.5 241515333.1 10642475.2 10320215.9 10101539.9 10018819.7 10007502.9 9970501.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217289749 176304029.3 10456446.7 10335615.7 0 0 0 0 10129174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231814923.6 200815876.6 205742389.9 276874180.5 243953263.6 193294300.8 15477314.9 14861051.1 14594925.3 14620351.5 14643467.3 14541075.7 0 0 0 0 0 0 0 0 16620303.2 0 0 0 0 0 230572591.1 186548112 19027217.7 14995311.4 14633287.8 0 0 0 0 16712564.4 16690000 0 0 0 0 0 0 0 0 0 0 0 0 266305556.2 164678585.9 196607153.3 179089351.8 139504481.3 145654669.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244644236.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219158904 167394964.1 170221862.1 139473151.9 111470855.1 86434154.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194189874.1 140022193.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277819920.1 104777171.1 162833336.7 185278609.9 145461209.1 145601517.7 797449.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 662432.7 0 0 0 203014588.7 154937806.6 0 0 221112.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260687357.4 200128589.2 188939956 6723569.1 344.9983_32.8 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate M+Na-2H Unique NA 344.9983 32.8 4 345.1315_75.3 16345829.6 116515666.6 246576438 251527305.4 0 15411469.7 0 0 0 0 0 15546127.4 0 0 0 0 15417939.4 0 0 0 0 0 0 15423431.7 0 274216977.4 274860418.4 0 0 0 0 0 0 0 0 0 0 0 15516011.7 0 16625139.9 0 0 0 15655739.7 15654301.6 0 0 294435133 285016263.1 145309751.1 112234494.5 264223460.7 261890118.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272276354 274684749.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246660379.3 243750133.9 109207097 104081053.6 245436051.4 240888881.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248163874.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296623185.5 295342951.2 124538345.4 109991772.8 257070409.3 234539103.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262187343.3 242241433.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331798002.2 212937683.2 108122937.1 113923725.3 266040274.3 261088204.5 0 0 0 0 7568410.1 0 0 0 7603676.7 0 7735370.4 0 0 0 0 0 0 0 0 0 285080796.7 282910031.2 0 0 7501813.8 0 0 7598480.7 0 7509258.8 0 0 0 0 7596370.9 0 0 0 0 0 0 284510043.6 281193293.2 120784245.7 8267186.6 345.1315_75.3 C09560 Tetraneurin E;Ambrosanolide M+Na-2H Unique NA 345.1315 75.3 2 345.1552_40 580744.7 0 4247210.9 0 1001380.5 759564.5 771864 539835.6 0 715840.3 1824998.9 992733.2 937922 0 752848.7 945718.9 1011489.1 752903.3 0 0 719188.4 915967.4 934073.7 934801.8 1010170.3 0 0 381240.1 605409.8 941062.3 609004.2 780000.1 908376.8 953828 0 1092342.3 0 0 301307.8 944864.7 860556.3 998344.9 1233109.7 1300050.4 948654.2 942260 0 323639 0 0 0 0 0 0 561943.1 1289221.1 580848.2 0 1433814.5 829448.8 1185955.2 1507865.5 416288.5 640908 1310435.7 789891.8 0 0 1605484.7 544933.1 531962 745745.9 0 0 0 0 0 987308.3 0 0 776834.2 0 0 79611.8 1538330.2 1885083.3 916919.5 0 521549.2 878792.5 2870025.9 0 0 0 517583 179579.2 673147.8 0 0 0 0 2018876.1 0 308578.5 0 1384128.7 1197628.7 661391.2 803107 340812.1 519517 1236958.1 698369 0 0 916360.8 1203960.9 0 771512 925750.8 521831.4 1053930.6 1140384.8 0 0 528260.8 483201.6 0 1013615.1 689607.8 0 1297364.9 1046930.1 1160040.7 0 1658790.1 1171723.1 0 598637.8 836514.4 1473455.9 296143 145238.4 884474 1912381.7 803332.7 3629579.2 0 0 0 0 0 758540 598791.2 1681364.4 544640.3 3933930.8 693088.7 719935.6 0 0 638766.6 0 665071.9 952640.5 968405.8 914938.1 1143502.6 0 2605064.7 836733.6 0 1002738.6 0 1561667.9 1205081.8 582179.6 0 559616.4 860328.7 654631.7 718904.1 1331354.5 0 639738.7 661963.2 670062.9 768251.6 606830.4 707166.7 858890.5 460218.6 724590.4 0 946554 666323.2 0 0 0 0 0 0 364393.9 729465.4 638944.5 788827 1424735.5 258745.5 783722.1 1693942.3 548013.9 0 817926 263170.8 948437.3 261402.3 1070803.7 0 748724.5 1325948.2 671942.3 1303692.4 0 0 969636.1 930501.2 0 1218006.1 903497.1 1607142 0 0 843974.5 306614 1201064.3 362021.3 1724885.3 481554.5 1053714.9 421639.6 523321.3 1823444.4 1398261.9 0 0 3488654.1 812516.2 345.1552_40 C03771;C06526;C06527;C09021;C12259 5-Guanidino-2-oxopentanoate;5-Guanidino-2-oxo-pentanoate;2-Oxo-5-guanidinopentanoate;2-Oxo-5-guanidino-pentanoate;2-Oxoarginine;Quinine;(-)-Quinine;Quinidine;()-Quinidine;Affinine;17-Hydroxyvobasan-3-one;()-Sceletium A4 2M-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N;InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N;InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N;NA;NA 345.1552 40 4;4;4;4;4 345.1645_38.7 449661.7 0 0 0 0 1141973.8 0 0 824887.9 640378.1 1543123.7 958814.4 0 0 0 775641.2 1685929.3 756897.1 1283811.6 0 0 0 0 826322 0 0 0 1145483.7 0 1100250.7 1896096 0 0 0 0 0 932520.9 0 0 538301.6 967152.5 1241864.3 0 0 642750.5 877441.4 443206.5 0 0 0 0 0 0 0 0 861571.5 0 586275.5 0 238551.4 506233 1241427.6 0 765079.1 1070609.8 0 0 0 0 1472251.6 0 0 0 0 0 0 0 0 1015647.8 0 1421602.1 0 0 585801.6 0 1011482.4 0 0 913544 0 0 1716001.5 0 0 764008.2 1115704 1049004.4 0 0 0 0 0 0 0 0 688002.6 799832.1 588018.5 1045435.2 840747.4 0 1893741.6 0 699738.8 0 0 0 0 0 0 756248.1 0 1125619.8 0 0 780096.2 1083857.6 0 0 0 0 0 0 978870.8 0 0 0 0 0 0 1492710.3 0 464607.3 0 1124623.2 695724.5 0 0 0 0 0 0 1717853.4 0 0 0 0 800764.1 1168698.9 0 0 0 0 0 601320.8 0 0 0 0 0 0 0 0 0 0 878733.6 644221.8 0 626127.8 0 0 0 0 0 766480.3 0 978355.8 0 761498.4 0 0 0 1892052.4 0 851565.8 0 0 0 0 0 0 0 1320345.1 956357.9 0 1488794.6 0 885959.6 403878.7 0 747610.6 0 1260063.7 0 596308 1142102 0 1453996.8 0 0 1052134 0 0 0 693469 1544799.4 0 938693.8 575802.5 0 1412772.9 0 0 599078.5 0 938706.5 0 0 0 585371.6 0 0 522554 0 0 0 982666.2 345.1645_38.7 C17970 Spenolimycin M-H Unique NA 345.1645 38.7 3 345.1735_196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 854903.8 816764.8 0 740891.4 863756.9 0 0 0 689933.7 0 0 0 0 393283.5 666098.2 0 417024.9 0 0 0 0 0 0 491309.4 0 729536.9 2346462.2 421759.3 430412.3 0 423417.4 375257.6 0 0 0 0 0 0 275863.5 0 517880.3 0 0 455071.8 204954 743377.8 0 442008.3 0 1439634.5 0 0 1083169.2 662074 0 1685179.9 586789.5 1035912.5 0 0 0 585078.6 1553645.7 1138946 0 0 856919.2 0 0 0 535131.7 0 407081 0 0 0 0 202836.7 952461.1 174623.3 1619703 182510.1 0 0 0 0 0 0 712766.8 0 990789.6 1181166.1 1063691.7 774887.3 0 0 1615338 0 1476482.2 0 1270006.7 0 637136 585877.5 335972.1 1282257.3 637147.6 0 890444.7 922332.4 266368 0 0 679751.9 0 864381.1 1389354.9 509819.7 1056139.7 0 231761.9 0 0 819972.4 561002.2 894304.3 0 0 1200664.9 386061.3 0 0 0 0 0 0 0 0 953569.5 0 0 187296 327215.7 904608.9 523799.3 593125.6 0 667490.2 1202702.7 1463689.2 978286.9 1114689.2 0 0 272836.5 0 295490.3 0 0 0 745485 154826.1 1869959.8 511465.1 1127635.5 308310.9 574873.8 1370723.4 987427.9 484827.3 0 643058.1 0 786475.1 330731.3 75516.8 1626299.9 1569697.6 782684.8 470158.2 0 0 0 0 0 0 1325591.1 886694.8 130842.3 565276.4 813146.8 298290.7 672740.1 312358.8 605839.1 1345442 1086001.2 722153.3 864141.9 127985.2 2217190.5 504372.6 647537.1 875290.6 1351648.6 866409.4 0 0 1468094.6 1284374.7 177259.7 239245.4 531895.7 476462.8 1336042.9 707404.9 763295 517475.8 0 791175 0 702135.5 531650 1200840.3 0 1496357.8 241955.4 0 0 199098 214101.2 345.1735_196 C09509;C09518;C11861;C12308;C14161;C20633 Microhelenin C;Nobilin;Gibberellin A24;Gibberellin A44;Gibberellin 44;Gibberellin A37;Methyl gibberellin A4 M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=RJLDWXDBZIDMEF-AHDVUWFKNA-N;NA;NA;NA 345.1735 196 3;3;3;3;3;3 345.2059_212.3 7484912.7 3768498.1 6554643.1 6580832.9 7542979.3 15266075 3483845.3 5309179 10783818.2 16471554.3 21146712.9 7087356.6 8074665.7 4098350.5 9284036.8 9909294.3 7467844.9 10395104.3 14808300.7 18756440.3 22457180.4 16944676.2 3993241.2 8943551.6 12796849.4 9308270.4 9248622.6 20418298.9 10766778.9 17050630 9414803.2 8859430.8 22520688 13072368.2 3497082.7 12849739.2 11401237.2 9322992.3 5429111.6 13913000.4 1547968.1 9574150.9 18767176.9 11956919.6 9820202.1 14510804.9 14850812.6 5827978.3 7035083.9 7105809.4 4329897.8 4244347.6 5591215.5 7179290.6 9981751.4 6122197.8 13750501.7 13777395.6 12585805.3 14017389.9 7746332 14640291.5 4804784.5 7194164.5 13898056.2 15383544.1 4034420.5 22112952.3 16495687.3 24136451.3 9987226.7 20282435.4 12228451.4 14868900.4 7739011.6 8071774.6 8743600 12337610.9 10895433.4 13701239.1 15896124.8 8971676.8 9463979.5 6788871.6 6372169.7 2697516.2 7190193.4 3649928.4 12870653.3 11437841.4 22865532.9 8121330.4 18066310.6 9928104.1 8794529.1 7954807.8 15262327 3295143.5 5642597.7 2852920.7 4502618.6 7366741 8136865.1 5009116 20752722.6 9689393.4 12203623.7 11544291.6 19235095.4 23467052.9 10627315.9 7496343.9 14959715.3 7830986.7 17328165.1 7227181.8 15418595.8 18617262.7 12063676.5 10483711.8 789369 12967852.9 20897488.3 7097019.9 11574868.4 12423084.3 6103131.2 16181224.1 8132202.7 10483368.4 11422552.4 16674533.9 11298621.8 7984639.3 7576245.6 18805017.9 10958086.8 4892467.8 7750580.6 10429554.8 7078240.2 6130838.8 1284037.7 4984849.7 7669254.1 9473891.7 5322165.1 6911413.9 3368837.3 4583770.8 6383134 6136927.2 7005551.2 17073806.8 13007955.6 9988785.3 15418541.9 8332293.2 7930196.3 10261221.9 5870262.1 12793820.1 12706750.6 22154259.7 12676633.7 6288107.1 16182607.7 17118876.6 5409102.6 7063298.8 16113703.4 13018237.3 8047129.1 4385292.2 2974132.9 2896613.7 16003895.4 11494497.1 24415856.9 7417263.5 12228622.6 3390792 11083933.7 9937762.5 16556433.5 9388262.4 10878636.9 6081456.9 17212223.7 13052611.8 8833131.5 8363616 11614000.4 15371405.4 10648148.9 5072051 7623611.9 4520589.8 3612132.7 5030482.2 5101563.9 6427822.2 9347422.4 11326845 11938347 7545293.4 10402227.6 28470987.7 9642414.7 14728685.7 9786696.2 13615390.6 10056701.7 6975834.2 11908408.9 12912236.9 26615725.9 14835821.2 13139277.1 10505178.7 16491796.9 9231095.9 5269872.6 5162618.5 20940054 8629663.3 11317946.5 6574468.6 10796687.5 5919975.7 9704670.2 8454328.5 15362313 13829021.1 5775651.3 9155767.4 4555373.6 6510200.6 13036961.3 11108333.7 5609946.1 8788781.9 12551775 4197308.7 4524218.7 4685625 5488071 345.2059_212.3 C02140;C02942;C05477;C05488;C05497;C06391;C09133;C10573;C15002;C15015;C15304;C15363;C15365 Corticosterone;11beta21-Dihydroxy-4-pregnene-320-dione;Kendalls compound B;Reichsteins substance H;3-Oxo-hydroxysteroid;21-Hydroxy-5beta-pregnane-31120-trione;11-Deoxycortisol;Cortodoxone;21-Deoxycortisol;4-Pregnene-11beta17alpha-diol-320-dione;11beta17alpha-Dihydroxyprogesterone;Algestone;(-)-Chimonanthine;Calycanthine;11alpha15alpha-Dihydroxypregn-4-ene-320-dione;2beta21-Dihydroxypregn-4-ene-320-dione;3beta19-Dihydroxyandrost-5-en-17-one 3-acetate;3beta-Acetoxy-19-hydroxyandrost-5-en-17-one;6beta11alpha-Dihydroxyprogesterone;6beta11alpha-Dihydroxypregn-4-ene-320-dione;4-Pregnene-16alpha21-diol-320-dione;16alpha21-Dihydroxypregn-4-ene-320-dione M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOSA-N;NA;InChIKey=ZDUVZJUTJOBJHS-HNEBDTNWSA-N;InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N;InChIKey=LCZBQMKVFQNSJR-CZUPSRJTSA-N;NA;NA;InChIKey=XSYCDVWYEVUDKQ-UHFFFAOYNA-N;NA;NA;NA;NA;NA 345.2059 212.3 3;3;3;3;3;3;3;3;3;3;3;3;3 345.2282_55 152029.9 0 592462.6 771616.4 113946.1 0 0 293411.2 116989.8 0 0 0 0 0 0 0 0 192695.6 0 0 0 0 0 0 146772.1 616292.4 715234.9 0 163898.1 0 0 286114.5 181919.4 0 0 0 0 0 23283.3 181393.9 1442230.5 0 0 109446.2 186736.9 0 0 215674.2 796412.2 747506.1 0 0 721490.6 1160107.2 64356.2 187653.5 0 0 0 131590.5 159798.4 322277.6 0 346982.3 164607.4 0 0 0 0 168687.4 0 192046.4 0 0 1038888.3 793962.5 0 0 0 0 0 245644.9 0 183594.5 322968.3 37585 349666.5 262891.1 310706 0 86609.5 0 0 322188.6 16547.2 214743.9 766611 794540.1 988440.1 0 0 847897.9 881450.4 0 0 128274.9 178100.5 0 243185 239973.2 0 403073.3 0 0 332990.2 54126.1 0 0 209692.2 222062.4 349508.4 223158.7 175681.7 781092.8 0 227194.5 398719.6 0 149423.2 0 73535.6 0 0 260933.8 49150.4 0 0 219430.6 314612.7 212004.5 118434.4 0 415990.4 0 277324.7 307014.7 1426252.5 1380581.1 0 0 914533.3 458673.3 0 0 72025.8 92268.3 0 429733.4 181522.6 223417.1 0 200448.4 0 191657.5 0 0 0 244378.1 560373.7 262139 145587.2 0 172939.2 910938.4 631855.5 397430.6 153355.6 151944.3 148992.6 0 350139.9 0 108253.2 0 616206.2 230394.8 0 174616.7 0 0 260444.2 186993.2 71712.4 355056.8 150032.2 0 1396619.7 1478318.4 0 0 808352.4 884994.2 0 0 184788.3 176053 221531.9 126215.7 0 0 482869.6 0 221321.1 0 0 106335.7 0 0 313947.2 0 0 0 1019927.9 940196.8 436097.9 431952.5 0 392857.6 0 793534.4 0 735657.1 343033.5 0 22444 271365.8 667157.7 128939 294296.8 189150.6 0 174914 209794.2 947456.5 993294.3 474987.7 167915.8 345.2282_55 C08288 Indospicine;L-Indospicine 2M-H Unique NA 345.2282 55 4 345.2314_194 0 2144794.8 1939383.8 1964777.2 0 0 0 1027366.8 711330.1 0 1452751.1 0 0 0 0 0 0 0 915893.9 12731577 0 837961.4 0 1205257.7 0 1989701 1972927.3 0 0 1406392.7 0 0 1024244.3 0 0 1025368.3 1066515.5 0 667230.6 0 0 0 0 0 0 0 0 0 1869996.7 1855586.1 2591025.9 4188906.7 3107467.2 3186336.3 0 0 0 0 0 0 119862.8 1193059.3 0 1001407.5 291705.6 0 0 0 0 0 0 6875357 0 0 3107411.1 3250738.2 0 0 0 0 422476.9 394898.7 0 0 0 0 0 0 0 0 821839.4 539001.7 0 0 487638 446197.1 420461.4 2880586.4 3267051.3 4652308.9 4877269 3933869.5 3632121.1 0 0 0 0 0 911731.2 0 0 166318.7 0 0 980476.1 0 2014851.6 1602069.7 362513.9 0 0 1639776.6 0 4411969.3 0 3381108.9 0 0 349426.2 0 824418.7 86612.2 0 1281743.8 0 0 0 0 0 805185.9 0 0 0 0 0 3476504 4235160.3 4631871.7 4560867.2 4089625.3 2465311.2 2301810.4 0 907028.9 8843456.4 0 0 0 0 603210.8 0 0 0 0 1368983.8 0 0 0 1757419.8 0 0 0 0 2336959.6 2922226.7 489998.9 1001198.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319611.1 0 0 0 3724301.8 2795065.4 3954962.7 4291476.3 3517908.9 3368277.6 0 0 0 0 0 0 0 0 0 0 0 0 55476.6 0 0 0 0 0 0 0 3167550.2 3224647 0 1002564.9 943982.1 49272.1 0 0 0 0 0 0 0 0 0 713797.1 302732.4 0 0 0 0 2539447.1 3153753.4 4706866 1018188.6 345.2314_194 C04599;C15476 1-Methyl-4-phenyl-1236-tetrahydropyridine;MPTP;Norselegiline 2M-H;2M-H Multiple NA;NA 345.2314 194 4;4 345.2434_177.1 1280417 51485263.7 45333073.9 44797334.6 616114.5 896933 0 1505730 13209.3 1847472.9 10556191.8 857537.1 393431.7 0 807870.1 392858.4 336917.9 1322447 14791444.6 3333462.1 9204222.6 926746 0 18993694.2 265195 51776030.6 50745043.6 6598586.6 1097010.2 8493200.7 564494.6 1866066 15846595.6 0 983515.9 14726978.4 17196321.2 232124.3 1243570.9 1302190.3 0 986688.9 2204057.5 1877348.4 365478.2 794325.3 528440.9 1085981.9 45841347.4 45128439 65223710.8 54473037.8 47222994 46788475.5 1961812.2 1163893.7 978902.2 2189685.8 3339794 1169034.9 1877046 16205860.1 887950.3 1496112.6 1980356.3 13118101.9 1424411.1 1098504.1 2074328.6 1507298 15460735.6 1696150.6 1597985.8 1205713.9 51577265.7 50488187.6 871557 1514108 1162867.6 1376776.4 8658603.8 1295540.5 1419943.8 2076071.8 817697.7 1107916.6 966127.8 1360576.1 2068152 1125066.3 1566346.4 8764407.1 1543926.1 1223332.1 1302870.9 1602765.3 3481285.4 47186962.4 44714197.8 60711525.9 59622088.3 46808017.2 46415109.7 790833.5 1140270.8 891922.9 1873237.1 2034137.2 1319145.1 1643082.2 1123941.9 1557022.9 2287773.1 494917.5 13965573 482183.1 15263602.5 25098051.6 546438.7 934845.1 970034.4 27470248.8 1430156.7 49011109.9 837304.1 2712151.6 1073432 1037549 8594693.3 691651.3 544038.6 7493779.9 2415943.5 2021081.5 873345.2 8014438.6 1316781.9 0 956815.9 1548570.9 1373445.1 976082.1 956184.7 532437.4 2280077.1 1661139.8 54111948.8 51462793.2 54129008.4 57661281.8 44463807.9 42041458.4 1028437.1 7195809.1 1745285.1 999409.6 993514.1 2085266.1 1784860.3 2199687.5 1083398.4 2439208.9 8048212.6 1040380.7 13159591.6 2863106.7 1167854.6 2372243.5 8024640.1 912232.5 766814 1305112.3 810644.6 44721825.9 44632895.3 8947044.4 9457643.9 2359065.7 2487213.6 5200676.3 2905425.4 753033.4 1307696.4 1015705.6 3834622 1736445.7 1448659 1473418.9 1132778.8 1605115.9 1790457.4 1215607.1 2730812.8 6004970.9 1498334.4 3675351.7 57546168.5 57501449.3 59031770.3 57008718.5 45327543.4 45905731.6 1875006.6 2245093.3 1338564.7 1632998.8 1725684.3 1589922.8 2135954 7417710.2 1019742.8 1070338.6 3994676.8 1344645.3 1389175.2 900396.2 2637982.6 971736.5 1722316.1 1933822.3 2257298 1970067.3 44786697 43651851.1 2167843.4 2207095.8 19804572.6 1346083.1 1278241.2 2134288.1 1052734.7 2807437.5 2039255.7 1417099.1 0 1242379.5 1992427.2 2279117.7 13650140.1 2366030.7 1543045.1 2247230.1 1409792.5 46513869.4 45172477 63076385.7 2165222.2 345.2434_177.1 C10794;C11898;C14976 Ginkgoic acid;Ginkgolic acid;Taxa-4(20)11(12)-dien-5alpha-acetoxy-10beta-ol;10beta-Hydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxytaxa-4(20)11(12)-dien-10beta-ol;3alpha21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one M-H;M-H;M-H Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 345.2434 177.1 2;2;2 345.2564_294.8 449457.3 0 182599 137793.5 201005.9 0 0 51170.6 201480.6 910783.8 394731.6 207917.2 165691.7 101579 233334.9 207564.7 116397.6 210281.6 0 530055.6 1133434.2 0 0 155650.2 239955.6 116181.1 474069.7 0 348016.3 0 159474.7 88774.7 505176.6 1129415.3 0 0 469685.6 359646 76835.2 847124.9 0 560273.3 0 204549.2 544018.5 0 0 110748.1 125600.5 0 0 0 0 0 0 188890.1 819676.8 348079.2 0 308895.5 124051.3 194470.3 0 190832.2 0 0 0 0 608440.1 678408.7 0 240944.9 0 238234.9 0 0 0 37766.3 766956.1 0 242345.9 929079.4 0 0 0 0 0 0 115669 321844.4 0 216783.1 0 165880.3 264481.2 226619.3 306971 0 65973.3 0 0 0 0 0 970797.8 432201.6 262252.6 70734.5 663679.7 383394.3 0 389514.6 149565.7 0 491779 0 0 254255.8 163376.9 171939.7 0 167112.9 72778.9 0 0 488111.3 323899.4 0 332751.6 0 0 373974.6 139028.8 457031.4 0 0 82735 0 893713 863003.4 0 0 0 0 0 199811.3 0 131128.1 0 0 0 0 0 0 0 0 0 280222.1 0 0 0 0 0 0 0 657227.4 0 0 0 0 0 0 0 180396.9 0 0 0 0 448189.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261919.4 0 0 34032.7 0 0 0 316679.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122342 0 0 0 0 0 0 0 0 0 0 0 217531.9 0 429068.8 0 0 0 0 0 0 0 0 0 345.2564_294.8 - - - - - 345.2564 294.8 4 345.2645_203.6 287635.6 0 583405.9 734866.6 1092674 647384.4 1007762.8 304448.4 1470606.7 1321018.8 1379645.6 283347.6 1126810.2 1765392.6 757132.1 1181194.4 1078195.1 1552939.6 0 1567525.8 1132160.3 1154903.2 1338397.7 1395618.5 1165976.1 1709568.8 0 1339613.7 1383329 1665749.5 1521645 1898854.3 1023237 1794016.6 1305777.2 307008.1 640525.4 695462.3 1468567.4 1084639.8 334146.1 1172463.7 0 601959.1 509677.7 678312.9 514609.3 1339726 442066.4 294891 0 693223.7 0 1385026.9 1497284.1 930557.1 639780.6 1779554.3 844107.1 1138774.6 638821.3 1692990.3 655525.8 441920.8 690898.9 1277349.1 1742628.1 704384.9 1349774.1 757055.2 1242629.7 1399435 989435.8 1415045.6 0 0 347564.7 1137572.8 0 691153.9 1526156.2 703135.8 982824.2 921857.9 1161119.2 1246132.7 1724875.5 613391.3 886671.3 369323.1 1161553.2 2047955.2 808663.2 292134.4 505336.6 1226076 2114119.1 709732.8 368971 0 0 0 656814.2 1781577.4 909639.7 1391731.4 965931 1371216.9 916587.6 949878.5 679046.6 1628675.9 996559.6 1146034.6 721078 163989.3 1497275.2 673491.8 1241442.4 501297.2 560673.3 640025 924567.2 313222.4 650980.4 1498388.7 2051397.1 1313314.5 978415.1 1284056.7 618539.6 1970347.3 1111746.9 1515653.3 1168176.7 791994.2 646772.8 865120 1479605.4 578647.1 1186997.3 763528.3 1852907.6 1594444.7 615776.4 830712.5 382292.8 527626.2 0 0 0 0 1410442 1154120.4 1004519.2 1521485.8 0 803826.1 665066 1244145.4 1935557.3 1094874.5 850599.3 703194.5 1826941.1 1063671.6 502560.8 812889.5 1125689.4 920854.5 871471.8 1627923.3 1923458.1 560170.7 638154.8 1342115.9 1360897 513831.5 497634.1 591688.5 1439621.3 182495.9 453318.4 1452929.9 738049.4 1848702.1 639534.3 1782779.5 1293595.2 972082.1 1491889.3 1050875.2 353785.6 700395.1 1416613.8 758684.8 530416.8 688374.1 0 0 437141 492190.4 1173742.4 1073876.7 847009.2 1492709.1 1056443.8 807312 646368 834254.7 823220.7 1377043.3 626725.9 1141338.4 641529.2 659034.7 1875931.5 1958919 665316.6 859008.4 855317.8 1040792.2 1307860.7 1293168 1095941.5 906282.4 1304416.9 754174 1201695.5 1113691.1 583513 1546984.1 897647.1 851375.7 1267577.6 582049.9 2954061.2 1096755.1 941861.9 1143049.1 464836.6 1131689.6 921470.5 0 472931.2 444938 1460621.2 345.2645_203.6 - - - - - 345.2645 203.6 4 345.2837_233 0 0 4853540.3 2647627.8 374541.4 0 251814.6 192933.8 547577.4 0 0 314839.7 0 231893.6 335146.6 0 330687.1 442163.2 0 0 0 0 420283.4 372849.9 388726.4 0 0 711984.6 0 0 360925.6 0 523761.2 0 551233.3 394703.7 1918977.4 0 427468.6 455665.7 255466.5 483164.6 0 3253784 299769.4 346451.8 0 458040.4 0 0 0 0 0 0 311773.9 475237.7 0 0 1611283.1 1883405.9 576636.9 1333820.1 377013.6 379276.7 727878.7 0 0 438365.7 0 0 0 604958.6 354188.6 0 0 0 0 492128 0 0 438468.4 0 0 317285.6 524324.9 62043.2 0 398735 1680678.4 0 490784.5 455108.3 758860.3 0 0 0 0 0 2373069.4 0 0 0 0 0 0 0 793987.1 467041.3 0 0 932307 388807.8 687551.5 608723.4 0 202978.4 0 1077062.1 520210 404881 35035.5 1261267.9 1440897.8 0 0 0 571674.8 1092229.1 408543.5 415699.4 641696.3 0 908380.4 548008.1 1927487 1044766.2 822328.8 0 615119.9 0 282543.5 0 720627 337281.2 2346719.3 0 0 0 0 0 0 0 324918.2 320027 0 362842.3 0 391245 533620.7 707039.6 0 382251.4 369921.1 0 474138.2 1179571.5 0 1822092.2 583096.8 0 524612.7 0 294143.1 0 0 392493.9 449689.1 914727.2 5890029.9 0 770376.7 338851.2 299803.2 0 1007025.3 410786.3 266633.2 313880 369919.3 0 316609 0 429367.5 0 2387139.8 0 0 0 0 0 0 0 375148.1 0 927831.3 471095.3 0 172710.5 256928.8 0 1191640.4 0 535527.5 44016.4 0 0 178684.6 2184215.2 0 2235162.5 1399316.1 0 0 0 2545522.3 0 0 0 2750113.4 8434.1 0 88314.3 0 3703015 0 0 0 769994.9 0 0 155663.2 350905.9 67900.1 0 0 0 191167.5 345.2837_233 - - - - - 345.2837 233 4 345.2917_290.5 1650862.1 990160.1 764719.3 773438.6 600868.7 558718.6 241835.5 395016.7 813521.1 2966281.6 1800572.1 694575.7 691885.9 232872.4 725213.1 663942.3 573184.9 728380 1169538.8 1071905.8 1463005 665400.8 128373.1 712745.6 1219494.2 392596.4 926895.4 1192923 839772.2 852787.7 844026 1047962.6 1165005.8 932656.2 722323.3 944175.7 1167275.4 811055 359255.9 1236690.5 0 973463.8 0 699709.3 1413481.5 144541.9 766843 669735.8 539995.1 761510.7 0 637926.8 1696274.9 1218320 915598.9 533610.7 1505161.2 1130254.7 864515.9 932299.2 999893.2 1410145.2 0 1237333.1 1094457.9 0 0 0 910478 865988 1386388 1232530 438738.1 0 943363.9 0 0 505659.2 0 0 440283.6 1020274.6 1135797.5 734677.7 411016 0 0 0 342881.5 656149.6 0 379121.9 0 0 699215.5 833278.9 0 773282.9 452370.6 0 0 531446.3 0 0 748975.7 565507.8 801796.3 687435.1 701819.7 704713 0 883989.2 698540.2 0 880180.8 1077027.2 0 717644.7 823675.7 760178.8 0 690074.5 633074.1 668151.4 0 739724.7 0 0 774626.7 0 0 0 669559.7 829437.6 440272.1 0 0 0 0 0 0 0 0 0 3733161.2 688681.9 0 0 0 0 0 0 0 0 0 0 0 1659352.6 1354904.6 0 0 0 0 0 0 0 0 0 0 0 368203.8 0 2178129 0 0 1510809.7 0 0 642341.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419967 0 389308.4 0 0 0 0 605842.8 681514.4 3051936.8 633617.5 512369.2 0 952701.8 394601 0 435469.9 0 1196320.8 0 2166256.1 0 638295.3 0 412834.2 0 704314.5 0 0 571213.3 916247.5 808669.6 0 0 1416304.5 726828.1 557462.6 528887.1 0 655465.4 0 649253.1 0 770438.9 0 1208779.5 0 0 428506.8 0 0 0 0 345.2917_290.5 - - - - - 345.2917 290.5 4 345.3611_194.6 0 204482.1 208107.7 224048.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167390.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226666.9 232720.9 298343.8 226547 163992.1 226954.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248265.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181548.9 220473.8 351489.5 257503 193876.4 476622.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192218.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216376.9 225390.8 243911.4 338839.2 223244.8 181476.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166638.6 140015.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193752 315914.3 303973.2 255698 222768.2 134627.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209411.2 441547.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187437.6 167225.5 255804.1 0 345.3611_194.6 - - - - - 345.3611 194.6 4 345.7693_225.4 239876.9 238805.3 363177.4 352739.6 279551 411192.4 0 249972.8 657793 1840000.1 955347.7 407782.2 481779.9 186808.1 507756 551130.1 597790.9 885170.6 637561.3 2085920.8 2800629.6 1025484.7 126947.8 428081.9 878072.1 805410.4 766944.6 444193.1 1242191.4 1477947.8 947531.2 783380.1 2373961.7 1095578.7 484785.8 1031987 1111880.4 797205.3 20595 1174914.9 0 1055135.5 2348283.5 1305667.1 1236060 201787 1316526.5 385764.1 624549.2 613831.2 254529.5 309181 719039.9 698645.2 969709.5 460559.2 1918804.4 1611333.6 390992.2 1209541.4 733818.8 1344047.1 204921.1 353242.8 445971 1514080 2473712.8 144151.3 1401925.4 1759590.9 1198590.7 1700039.7 258725.9 1370794.9 584470.5 655392.6 0 126237.1 1211786.6 1579452.3 737305.6 543441.1 1100365.6 257094.7 0 0 390468.2 638940.2 880838.4 593575.7 0 245759.2 676401.9 63377 763627.9 708755.2 2194713.3 242861.3 193043.9 0 1633074.5 280883.6 261341.9 771621.2 2163270 1200709.9 973093.1 426757.9 2127642.2 1421970.7 0 153773.5 1153896.1 90794.9 2007366.1 0 1762637.1 421938.9 492452.9 753995 0 1148133.2 703839.6 9585.2 1094453.8 1431663.9 362053.1 50354.9 478810.9 1629329.2 0 1955798.9 842152.5 393518.3 1046616.2 972443.9 125973.9 0 345427 739647.8 0 350242.5 0 0 393334.5 784256.7 0 351886.8 0 0 0 0 0 0 791356.7 0 321930.8 816853 1538202.1 471298.8 0 0 213558.6 1050844.7 0 395541 734084.4 781776.1 1358893.5 134348.3 348763 0 0 0 0 0 1032723.3 0 897209.2 1901352.6 3285264.8 0 169991.3 328983.5 659542.8 590499.6 0 0 0 476532.5 0 0 368555.8 758605 1076000.3 0 0 0 0 0 0 0 558922.3 639134.7 0 0 514226.1 0 0 0 0 578866.3 448724.4 0 1102552.6 0 1093679.9 0 3529799.5 0 684056.1 593565.2 0 0 657573.6 0 0 0 587244.4 0 1262379.7 0 0 516428.3 0 0 0 0 0 536594 0 661952.1 0 0 0 0 0 345.7693_225.4 - - - - - 345.7693 225.4 4 345.9934_33.1 0 5412197.6 5278715.9 4279993.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2989495.9 4121297.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3640263.7 3553752.9 4191404.8 4756726.3 4862609.1 4400390.5 883066.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4575734 4263604.8 0 0 0 0 0 0 0 0 0 0 3595476.4 0 0 0 0 0 0 0 0 0 0 5501086.5 3633430.1 4146548.1 5717932.3 3361214 4056651.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4718469.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2048694.8 0 0 0 0 0 4586728.8 3139119.6 4928170 4619782.3 3905714.7 2656209.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5236689.9 3082422.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4126326.4 2364598.1 4954410.7 3646145.8 3284844.7 4618349.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4629608.5 3102300.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5300450.3 3032712.7 3739060.2 0 345.9934_33.1 C11069;C18658 MC-6063;Famphur;Famophos M+Na-2H;M+Na-2H Multiple NA;NA 345.9934 33.1 4;4 345.9992_30.6 5269780.9 50958862.6 42214452 38545246.6 4411907.6 4276219 4311509.8 0 0 0 0 0 0 0 0 0 7123377.1 0 0 0 0 0 0 0 0 36653829.1 32203084.3 4337993.1 0 4439338.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41617104.8 34183905.2 35891841.9 44376868.8 36835102.2 34689392 0 0 0 0 0 0 0 0 0 0 0 4039293.8 0 0 0 0 0 0 0 0 37975842.4 25303793.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37022875.9 23665142.6 24921143.4 27492432.4 21970409.1 23448502.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38110304.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38889838.9 25904076.4 24512483.1 21685287.1 22177199.5 15923631.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36248054.9 26964059.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40420193.2 18949230.1 26260602.2 23100868.4 21676777.5 19366356.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34515497.2 21990808.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44746604 29082100.2 26451243.7 0 345.9992_30.6 - - - - - 345.9992 30.6 4 346.009_29.4 0 3207122.8 5043156.1 5902093.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4927559.8 4181776.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4035017.9 3387289.5 1986722.5 3124443.5 1665891.7 2174345 1269024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2015184.7 2965879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3894224.2 2924856.6 2596527.8 2902074.6 882270.3 2748685.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3682520.2 3191322.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2089121.1 2808101.1 2435939.6 3747766.8 1694235.4 5496385.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2311583.1 5749526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2610618.9 1951662.8 2334055.5 1417759.3 1834020.5 2419447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3419909.2 2050245.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5313382.9 4053037.6 4413073 0 346.009_29.4 - - - - - 346.009 29.4 4 346.1306_85.8 132811 0 0 183968.4 0 0 281187.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338591.9 0 0 0 0 0 0 0 0 405864.7 0 0 174726.5 0 0 0 193113 0 35553.3 0 0 0 0 182711.1 0 109834.3 468221.3 0 0 0 0 0 112067.4 84932 0 0 0 0 209896.4 0 0 198386.1 0 0 0 0 0 0 0 0 0 548588.7 0 0 0 92546.3 0 0 0 0 0 0 0 0 0 0 0 0 241533.6 0 192620.1 621120.1 0 0 0 0 44317.2 0 14466 0 0 0 0 0 0 0 0 0 0 102537.7 0 0 0 126961.1 0 0 0 0 0 0 0 0 0 0 199625.1 175776 0 0 0 251661.7 0 286245.1 0 285026.3 0 0 0 0 0 154198.3 0 780100.9 0 0 0 0 0 0 0 0 0 0 0 90730.2 0 0 0 0 118117.3 141871.5 0 0 0 936053.8 0 0 0 0 0 0 193898 0 0 0 0 0 0 0 156500.5 447404.7 0 0 0 159599 0 159181.2 0 0 0 153428.1 0 0 0 241052.3 0 0 0 0 0 0 0 0 263161.4 0 91680.9 0 0 0 0 0 0 0 0 0 0 0 0 257281.6 0 0 0 40491.6 0 411162.4 0 0 0 0 0 0 0 0 0 0 0 480773.1 0 0 124631.6 0 0 0 0 0 0 346.1306_85.8 C08524;C10670 Cavinine;Evoxine;23-Butanediol 1-((48-dimethoxyfuro(23-b)quinolin-7-yl)oxy)-3-methyl- ()- M-H;M-H Multiple NA;NA 346.1306 85.8 3;3 346.1353_77.6 11438184.6 27673129.8 47902152 47841165.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52457986.5 52344312 0 0 0 0 11335813.6 11442842.5 0 0 0 0 12481358.4 0 0 11471591.1 0 0 0 11454079.7 0 0 0 55226861.3 54457519.8 31862935.1 17947413.4 47127509 47362414.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49199318.9 48809389.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43087727.4 43744859.9 17694699.8 18516883.9 45006607.4 44580364.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44766000.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54582387.8 54722954.5 22189421 10378918.2 43050260.9 37676250.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43607584.1 40763516.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60182889.9 33066705.8 9157824.3 23342692 48524754.3 47854101 0 0 0 0 5589002.8 0 0 0 0 0 5902768.1 0 0 0 0 0 0 0 0 0 51235835.1 51308953.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51605357.9 51097536.1 24146885.6 5687333.7 346.1353_77.6 C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869 Gibberellin A3;Gibberellic acid;Gibberellin;Antheridic acid;Antheridiogen-An;Hallactone A;Ponalactone A;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin A29-catabolite;Gibberellin A6;Gibberellin A34-catabolite M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=IXORZMNAPKEEDV-SNTJWBGVSA-N;NA;NA;NA;InChIKey=VOFXXOPWCBSPAA-XYOKQWHBNA-N;NA;NA;InChIKey=KHSCYOFDKADJDJ-UHFFFAOYNA-N;NA;NA;NA 346.1353 77.6 2;2;2;2;2;2;2;2;2;2;2 346.1769_169.4 0 0 0 0 35663.3 0 491214.8 130594.7 0 916778.7 39156.3 168768.2 0 224143.4 128523.1 79041 118481.5 0 36486.1 49089.5 0 407126 197282 47021.5 0 0 0 0 0 32698.9 60267.9 56607.1 78267.3 248221.9 39330.7 20586.2 38383.5 0 52033.7 0 29965.2 0 0 0 52103 338658.6 0 42585.6 0 0 0 458898.8 0 0 27462.7 0 0 380110.5 0 0 54337.7 379131.5 0 0 0 70322.1 0 0 0 0 229930.5 0 65273.6 0 0 0 0 99179.4 97237.5 0 239918.6 87957.6 0 0 101206 58860 224390.8 68148.5 90460.8 76123.5 107386.5 21582.2 183173.8 59662.7 0 0 0 0 0 0 0 0 0 108956.2 134627 242929.2 61893.6 0 90049.4 0 82370.6 70760.2 0 0 80751.4 63729.3 93979.9 73203.5 0 86945.4 60676.2 65671 68830.6 0 83341.2 108389.3 131214 96715.7 84059.3 63705.6 0 102807.5 84756.3 224298.1 95749.1 216309 0 0 165101.7 97112.2 87516.2 101856.7 1252710.7 89635.1 92741.9 64851.7 0 0 522920.7 0 0 0 0 56593 109343.3 28019 71817 50951.5 42186.9 89834.5 112848.4 1178302.3 35615.2 459393.6 49277.5 108523.5 107708.3 277684.8 60836.3 141193.3 50853 105113.2 55450.5 0 0 144857.7 63232.5 0 63736.4 0 187780.7 25381 173872.6 66265.8 74686.7 186470.2 267798.5 90240.8 0 53801.2 106703.4 417755.7 101934.6 89286.5 128690.7 252262.7 0 0 0 0 0 0 0 0 125389.4 0 755363.3 0 0 11363.6 0 0 543781.3 0 0 37255.2 0 0 23261.9 0 212998.3 0 0 0 0 0 7359.4 347907.3 0 0 127656.7 0 0 195680.1 0 0 0 82716.6 2413.6 4846.2 0 0 0 0 0 0 0 346.1769_169.4 C16662 L-alpha-Acetyl-NN-dinormethadol;dinor-LAAM M+Na-2H Unique NA 346.1769 169.4 4 346.177_81.6 0 0 0 0 0 0 0 0 0 0 1945861.7 170568.3 0 0 0 186845.4 0 0 584817.6 0 0 0 0 2364441.4 0 0 0 0 0 4183680.4 0 0 430979.4 0 0 285541 2893098.6 0 160584.1 0 0 0 0 0 0 0 0 181034.6 0 0 0 773430.4 0 0 0 0 0 0 0 0 0 1324263.9 0 0 0 384761.6 0 0 0 0 1089755 0 0 0 0 0 0 386654.9 0 0 2346586 408437.1 0 0 388179.7 0 0 447296.8 382448.8 0 0 2610948.5 0 0 0 0 0 0 0 0 0 0 0 0 85022.6 0 80442.9 0 0 0 99977.6 0 0 0 3928309.3 0 1943660.4 1863657.7 0 0 0 1016520.4 0 0 0 0 0 0 3001406 0 0 2148546.4 83492.7 115180.1 0 2957685.5 0 0 0 0 0 80680.2 0 80526.3 0 0 0 0 0 0 0 0 0 1483455.8 0 0 0 938197 0 572800.1 571559.4 0 879473 575890.3 4102316.2 0 0 0 1743439.1 0 571492.3 0 0 0 0 890947.8 1590685.3 0 0 0 1104324.7 0 579600.7 0 0 570973.1 0 0 0 592886.8 0 0 0 0 580799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1095038.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1223723.8 0 0 0 0 0 0 0 0 0 0 0 1960146.9 0 0 0 0 0 0 0 0 346.177_81.6 C16662 L-alpha-Acetyl-NN-dinormethadol;dinor-LAAM M+Na-2H Unique NA 346.177 81.6 4 346.2081_223.1 1265148.3 586906.3 891121.6 1097313 979954.2 1535533.6 542516.9 868662.4 1983617.5 2619033.9 4940399.6 1257281.8 1182340.7 635684.2 4653163.9 1520529.4 1392593.7 1868125.5 1282455.4 5362437.4 4016393.1 5587464.9 526310.4 7319502.4 1650062.6 1261832.3 1294820.4 0 2005044.3 1716488.6 1744697.6 1725886.8 3606602.5 5058471.4 1047646.3 3530183.8 1990825.2 2544539.5 408989.4 1886876.9 0 1671221.4 3356241 2109994.2 1851560 855794.9 2125469 720682 939856.8 928860.7 646256.7 867616.4 1293037.5 1166990.7 1424520.7 908395.7 2354136.4 2193965.9 3383250.5 2071394.8 1217838.4 5096348.2 682587.5 915563.7 7132505.4 2492575.3 746941.5 6425086.6 3942405.2 5396024.4 1501966.2 4662478.8 1131337.3 2469108.3 1052008.7 1031064.7 2324400.8 1123936.1 1730871.6 2151917 3939358.1 1380950.2 1472122.2 1122541.4 825716.3 521088.8 1043649.7 591616.1 1671668 1608516.8 3390479.1 997752.7 4907008.4 2070394.1 1592929.5 1219523.5 2722608.6 774914.4 677600.4 534737.1 45543.2 624043.9 726335.6 537514.5 3961692.1 1400463 2560391.4 1188745.2 4567180.2 2796815.7 4594172.4 884426.8 3303387.5 960499.8 3957813.5 3208887.5 3298199 5110324.1 1176556.9 1973421.6 0 2453935 1777446.9 987932.7 2361589.8 1948350.8 791986.6 2469853.1 1382005.2 671639.1 4733349.3 1767413.4 1518844.5 1130553.7 2126150.2 4390831.8 4736878.1 1939452 978731.9 1889582 265731.9 577231 0 904140.7 1265710.6 1059525.3 308158.8 267955.9 0 847652.6 980378 1018470.3 1228160.1 8588491.1 4859075.8 1063867.8 1582466.9 1331083.8 1244567 1675296.6 919787.3 1801534 4053514.5 3578080.2 3924387.8 1364329 3203243.6 2778682.7 2696831 1256554.6 3687332 2801454.9 936800.8 1018701.6 512776 1082211 2829463 4538158.4 1950175 1275415.6 1997811 455848.6 1395868.7 1581601.6 2139791.1 1771844 2249017.4 1010534.9 902227.9 1987832.8 146862.1 1294170.8 1798766.3 2238182 1440630 749145.5 1755864.1 899212.5 807314.2 766232.2 961645.3 910234 1658671 3959068.8 1036582.4 1128428 2056926.5 9722148.9 1132008.2 3309565.1 1588876.7 2331353.1 1499053.1 983271.3 1612786.9 3401512.2 3747857.5 2519538.4 1318401.5 1481534.9 2288401.9 1601662.3 985871.9 1106595.2 2219634.6 1337835.8 2939054 1007297.7 2090609.7 838623.6 1709452.8 2566175.6 2444056.9 3396984.8 0 1656290.1 697602 1007020.5 1329620.1 1853196.7 652570.6 1392192.5 999705.8 0 0 0 0 346.2081_223.1 - - - - - 346.2081 223.1 4 346.2235_51.5 0 0 0 0 139227.1 515828.2 202798.1 0 239224.6 248643.9 0 127821.6 0 399541.4 227893.5 0 436149.9 0 790808 155845.2 0 333082.4 183777.1 0 158681.5 0 0 519295.6 242621.7 194000.5 124518 0 284573.9 0 386995.2 196862.7 247902.8 164335 0 0 655227.9 202867.8 259750.3 0 0 442478.7 0 145343.1 0 0 0 0 0 0 408883.9 351001.7 0 143029.1 335547.4 116830.5 486993.6 159488.6 341332.9 650202.8 422872 0 0 0 173089.4 0 152972.1 0 88827.5 119185.7 0 0 0 0 376087 0 0 0 377069.4 0 269476.3 0 273222.3 116045.4 412325.9 0 0 0 0 181860.5 0 0 0 0 0 0 0 0 0 176341.9 0 0 0 453164 0 0 168912.2 0 254814.4 0 0 209617.7 175960.7 0 388881.1 0 594177.2 186385.2 0 0 0 680031.7 205769 0 0 106894.1 0 369308.2 389733.1 195548.1 0 207903.9 0 0 0 0 99941 358410 494311.2 87345.1 0 306381.2 0 0 0 0 0 0 0 0 318919.4 188702.3 193553.9 0 0 183760.7 281236.7 353605.4 0 0 226746 942906 188404.4 227961.2 225592.8 154718.6 0 173305.5 197427.4 0 0 0 0 0 311246.4 476542.1 479733.5 458281.1 221085.2 0 0 161262 251045.4 0 160491.9 273296.3 208003.9 0 0 0 210793.2 416058 0 0 0 0 0 0 242847 0 203475.3 120198.5 348950.3 0 0 0 0 0 583063.5 0 0 0 0 0 512573.9 201340.8 0 186789.2 0 0 0 0 0 279798.3 0 0 282534.1 0 0 199008.1 0 0 355584.8 0 186372.6 0 0 0 0 0 0 0 0 346.2235_51.5 - - - - - 346.2235 51.5 4 346.2456_184.7 21169.3 11774896.7 10589031.8 10545498 393835.5 250272.7 100040.7 249825.5 0 160042.1 2621432.5 0 350219.6 524795.8 125542.5 210825 49384.8 512027.4 4452353.3 610802.5 206138.2 393238 302556.7 4789438.6 496686.9 11802090.1 11628466 958675.7 511812.3 2398553.9 0 282286.4 3479947.4 0 131139.4 3175394.7 4137915.6 162230.9 139845 186863.6 625753.8 76934.9 438303.1 324568.1 177464.9 232825.6 132124.1 12317.4 10586576.9 10519194.7 15523328.5 12681927.5 10877702.8 10672081.6 357223.5 340525.3 253002.7 346267.6 373991 231486.7 412268.8 3465734.5 351975.8 288584.2 429746.2 422491 251023.5 0 415869.9 0 3209282.2 306213.2 302214.3 375407.6 11309796.8 11387025.6 201320.3 318349.1 282285.4 295957.6 1998510.8 252774.5 0 398734.2 313319.6 256257.3 321586.8 247603 491804.8 213112 152119.5 2159388.4 519798.2 320182.6 258134.2 241243.2 774401.1 10836528.2 10117829.7 13882017.6 13790156.8 10657435.8 10778552 239048.6 40860.1 121212.3 347640.3 382132 552042.7 167606.5 129348.3 279881.6 361296.3 63371.3 3197638.5 77911.5 3576460.9 6011292.9 204132.6 79190.1 92751.2 6445742.6 437834.3 11345857.5 379109.8 629486.6 304858.3 196090.8 1733814.9 93501.5 0 1688527.4 621553.1 450455.1 276784.1 1508618.1 167376.3 0 95724.2 296821.6 302724 255247.6 52077.7 180428.9 420222.5 622548.5 12262106.3 11937126.1 12589109.6 13356680.7 10368795.6 9902454.7 258878 1578777.9 337632.1 243379.4 316188.6 501551.3 324195.9 510362.4 357970.4 780424.7 1681897.1 219785.6 3077846 1029817.7 269003.1 469721.3 1681460.9 260036.4 264133.7 267612.9 243888.4 10484292.5 10471151.2 1962060.7 2074059.2 279734.1 617532.2 1295232.1 548052 356649.9 298473.1 230489.5 864870.8 293378.8 282300.7 351164.9 414997.6 293228.7 347481.9 238732.4 706107.6 1272700.3 321312.4 1000931.2 13626303.2 13377667.2 13579130.7 13034324.7 10235091 10482433.3 298727.2 387336.5 463755.1 206473.6 498860.3 277342.1 276540.7 1252093.9 260369 0 712719.4 316375.5 145176.8 267797.5 523275.6 0 258573.3 547965.2 338315.4 249812.6 10103202.5 9896266.1 552308.7 527229.8 4222109.9 280706.2 249918.4 166223.6 153043.2 822149.5 307107.4 322453 0 422317.6 236617.8 311803 2773794.5 703207.5 0 326428.9 113471.1 10471840.3 10114638.6 14332703.5 244157.3 346.2456_184.7 C10794;C11898;C14976 Ginkgoic acid;Ginkgolic acid;Taxa-4(20)11(12)-dien-5alpha-acetoxy-10beta-ol;10beta-Hydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxytaxa-4(20)11(12)-dien-10beta-ol;3alpha21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one M_[-0];M_[-0];M_[-0] Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 346.2456 184.7 2;2;2 346.7269_27.3 0 12267687.6 15482539 16737074.1 3844315.8 6216663.3 4866942.1 6048764.4 5431418.8 5238180.6 4883696.7 4407960.6 3836439 4439035.3 4650234.3 3899095.8 4299473 6482649.3 5228237.3 7370513.8 5996168.8 4749973.1 4259060.4 4585171.4 6485304.4 15181738.8 15383047 13472322.3 8465397.5 7132693.4 4318558.8 9656280.6 11024144.8 5472247.6 11609683.5 6129298.2 6391988.4 5962298.8 5342810.3 6420195.3 3575347.1 4974691.6 5875428.7 3481720.2 3562890.6 3931734.8 4414290 3574328 16687991.2 15220239.8 11318502.8 9037571.2 8832501.1 7258534.3 4812286.8 4375555.6 4031278.7 8007005.1 2033310.8 4772826.6 10727429.3 8089690.5 6957482 4332579.1 5295209.9 5289974.6 0 9332878.1 6030350.4 7190641 7972375.1 13764709.7 6524645.8 4723829.3 9385059.9 10246800.6 6280292.7 6832550.6 8363757.6 5276822.2 9884359.4 2260566.8 5312084.5 7578462 1777954.6 5054280.6 3205089.1 3127054.6 4237045.7 13133967 4304894.8 4897136.1 18071424.1 4036508.3 6029445.5 2238077.4 10627263.4 15852072.8 17012766.4 11146783.7 12160494.9 13364776.3 16110341.9 4918853.7 6031771.4 3900783.1 5668692.3 6360530.7 4862668.4 6376659.3 5632648.5 4408660.7 7363712.3 5603778.2 9875575.6 0 3670284 5683301.5 4733527.2 5415121.4 4296161 9275588.7 5623962.9 16740111.4 5882413.7 5361736.5 11141878.5 5246937.8 4426757.3 4679859.6 6213297.3 4829460.5 8727849.4 8233586.9 5511721.6 6996156.2 5187906.2 1566187.9 4796613.2 5314376.4 4588048.1 4530212.2 4678120.1 4476576.3 5158219.5 5509227 18633092.6 20106426.6 12237123.6 11788833.5 15015729.5 12546060.8 10794924 4140547.2 11530796.8 3665402.9 4741539.1 4543263.4 7936808.6 6614510.1 6354219 6755672.1 5346718.3 8006757.4 6682913.4 8669765.9 3673236.6 4786084.6 8454255.2 5502042.4 3922199.3 4205994.2 3947609.8 14717904.7 14530534.8 5084734.8 4667623.4 5247629.4 4025863.8 8282864.2 7129753.6 4571472.4 4571727.8 4995686.9 4165270.6 5184239.9 4708110.9 5128417.3 4909130.1 4671203.2 4523655.1 4656944.4 4120525.7 6910663.3 6184378.7 4564870.2 19452968 19396200.2 13781070.5 14053174.3 13270979.3 14518988.6 4382652.9 3335585.6 4545205.6 4399362.5 6087338.7 0 6146523.4 3573384.6 5422384.9 3871875.4 11943762.6 4536425.2 5824241.9 4958819.3 4464850.5 3298291.8 0 4314860.8 3961870.1 6077604.3 12524843.8 14499946.2 5550720 6150647.7 8850695.9 4233373.8 0 7489899.2 5421518.5 14652699.4 4576339.9 7342848.9 4223186.4 5201131.8 4772612.8 4712746.2 5487584.9 0 5501116.2 5969317.4 4726852.9 16410379.4 15917072.1 15910230.6 4963605.6 346.7269_27.3 - - - - - 346.7269 27.3 4 346.7656_34.3 3349460 0 0 0 0 0 0 959887.9 0 0 0 0 0 0 1130295.4 0 0 0 0 2133470.4 942703.1 0 0 0 0 0 0 1309748.7 2779954.4 990485.8 1192170.2 2002934.1 0 769022.4 1015802.2 0 624890.3 838610 0 0 0 0 1545618.6 0 0 0 1598159.8 0 0 0 0 0 0 0 0 0 0 2205287.2 0 1201138.9 1584077.8 1280546.9 1225280.5 0 0 1049714.2 3483371.8 0 0 0 1175487.7 1198437 474895.4 0 0 0 0 957230.5 0 0 0 0 2375490.5 0 0 905837.1 1162233.5 0 0 2066252.2 0 0 1841820.7 0 602136.6 0 1498443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1611731.9 0 0 0 0 2041616.2 0 0 0 622958.4 0 0 0 1600278.1 0 0 0 0 0 1251385.7 0 1451257.4 0 0 0 0 0 0 0 577699.7 0 680123.5 0 0 0 0 0 0 0 0 2645301 0 500685.7 845157.2 734939.5 971961.5 1315529.1 1451871.3 0 0 892003.5 0 0 986379.5 1208079.6 1687432.6 0 0 0 1272972.5 0 0 0 0 0 1357006 1724229.3 0 0 0 0 0 1190472.1 1024348.8 0 3443744.9 1765094.9 0 735563.1 0 0 1610854.1 0 0 0 0 0 0 0 0 1624670 0 0 0 0 0 0 0 0 1901242.7 0 0 0 0 0 0 1128062.9 0 0 0 0 0 0 1540649.4 0 2924251.8 1643053.4 0 855758.5 0 566731.7 0 623516.8 965264.3 0 0 2875105.6 951735.5 0 0 0 0 0 864145.4 346.7656_34.3 - - - - - 346.7656 34.3 4 346.8172_22.8 72380241.1 18384551 43649059.9 46788873.5 69720565.4 72410430.9 78482806.9 66986133.3 73756011.6 63636615.9 87298976.3 81967186 79990867.6 70977792.1 82218499.8 81347226.4 76308494.4 68002840.8 77446045.5 73046360.4 84128254.6 70611225 68168271.5 91176995.3 82046305.2 43705284.1 43760725.5 60468039.1 86424622.1 81431182.5 73176278 69062290.9 86403058.4 69622550.2 96304177.2 77756244.5 78141721.5 80781658.3 75398369.9 74573605.4 84784662.9 71424368.2 77543950.8 63370136.8 63547121.9 73755970.6 70112952.6 61676829.1 44047640.8 42079093.5 17755234 22371827.7 46428474 40651677.6 71103707 83525803.3 74944765.9 74572071 79052080.2 71260468.4 79419019 84818682 82572762.7 70794808.5 77941058.4 88080217.2 71955000.6 78715332.8 89757844.1 83219857.9 72506838.7 71027849.8 73585486.5 84178307.8 38391786.2 42276074.1 82011306.6 81822264.5 77127193 74281267.9 80032524 94277624.9 82695060.6 78435902.1 79413954.6 67678541.3 77779273.6 73516244.7 71804111.1 62690294.9 79866292.1 69753427.5 59053230 77060221.6 71903565.3 70752950.8 66947926.1 39647360.5 38201400.6 19778867.4 28208495 42328049.4 41180655.6 77557501.4 75728554.6 74510063.9 77827433.7 72442755.2 77117918.1 74927601.8 82066102.6 75604640 84090237.9 74677176.7 77471703.5 72440435.6 89661009.8 77182666.5 71659777 72066210.6 69043675.7 89230495 73148168.9 47145767.1 78992371.6 75425414.9 80508019.7 73458920.2 78866988.4 69549074.3 71832330.2 73197238.1 78039232.8 74842473.4 74441844.8 78229381.6 72483772.8 44397107.4 74546620.8 74521300.4 77871539.2 74314182.5 68719696.1 66720955.7 79504958.1 103168359.2 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5472047 3722909.4 5530989.1 5484009.5 5173370.7 4584464.2 35161868.9 30211286.7 39626715.4 39176984.3 35808648.8 29505648.8 3740985.2 3022661.5 5525910.4 2452179.1 5040120.6 4208380.5 6063150.4 6037565.7 4589083.9 5691986.3 5824101.1 5812225.1 3166461.1 5968403.3 6429532.4 6223673.2 3672595.4 4875882.1 5072202.7 5326201.3 5474843.1 30860641.7 37208130 6411754.9 5821485.6 4579936.1 3787252.6 5104291.6 5199667.2 7739438.8 3921286.8 5662593.9 4646853.5 4320869.6 4302401.1 4567692.8 5870561.6 5539716.5 4419435.2 4671296.5 6032524.9 3863638 4191615.6 4144630.4 30917036 30979846.5 33003666.9 35753235.1 30769637.5 38757622.7 3902179.7 2904036.1 4771387.6 4316464.4 4512338.9 4265952.6 5224222.6 12746748.7 5221023.4 4605385.7 4419539.3 5689121 6223299.7 4242078 4059825.3 3903130.1 5449922.3 4439187 4511349.8 4182486.1 25935829.7 38207657.1 6514672.7 5094710.3 5240549 5372263.2 5467245.8 4885333.2 4813933.8 4030097.9 3819468.2 4706210 2636408.7 4564443.5 4367699.3 3455623 4751887.5 5212154 5675092.9 5357181.2 4383609.3 35908933.5 27877623.1 28914087.8 7064635 347.0008_25.8 - - - - - 347.0008 25.8 4 347.0642_63.1 2624967.5 0 0 2456381.6 258858.8 450139.9 524051.7 0 374794.5 381485 282243.4 462079 335742.5 52554.5 73697.4 0 59147.9 38896.3 414934.4 428555.6 425922.5 324416.1 356994 0 282305.8 0 581130.7 338412.5 451541 101458.7 100130.6 74619.3 546694.2 306296.8 184788.4 554893 0 0 5184.4 429280.2 219366.3 381009 0 223210.2 315621.2 426678.5 204743.3 0 134765.4 0 1496525.2 469905.3 0 0 184848.7 549976.5 368302.6 355632.6 956207.6 212179.3 436831.4 488925 660369.3 188556.4 501356 721999.8 748945.1 180184.6 1242433.3 1582459.7 267527.5 149760.2 57819.1 0 0 679750.4 78514 339246.8 0 391810.7 1313217.2 358723.8 1189165.6 0 316348.7 531439.9 316383.6 529488.2 0 538816.4 448803.1 891736 269646.9 26054.9 0 0 325979.8 2368058 0 0 0 71802.9 268384.1 509264.8 153814.7 0 812112.5 156364.8 266632.4 233108.2 513555.4 359141.4 601756 175992.5 504295.2 495184.3 742269.8 287312.2 80681.7 541849.8 34450.2 638762 347722.8 0 315567.1 0 400723.6 125916.7 219983 56846 229248.8 1023686.3 0 388359.1 294149.1 853720 534609 0 503398.2 239723.5 302436.2 1441414.4 56715.5 494453.6 425370.8 756190.6 406947.1 409543.2 452160.9 0 0 0 232068.8 249314.6 2895355.5 182171 0 243213.8 237499.5 0 0 180102.5 336325.4 0 0 0 867682.4 0 328643.7 0 305943.6 322737.5 88531.9 0 0 124550.2 440876.4 663072.7 422353 719075 484483.8 317611 0 0 358217.7 290817.7 283982.4 0 352809.8 0 158487.1 238313.7 407319.7 0 194110.9 513412.2 0 0 140521.6 6127.9 0 0 1405795.6 0 56410.9 1177330.5 24195.5 14941.8 7855.5 5378382.4 1476024 942131.7 93181.8 0 2726970.7 51553.5 50751.9 0 47603.1 42699.3 0 27448.1 0 0 0 0 0 2299416.4 0 10471.3 0 0 19444.1 0 0 0 36283.1 0 5153457.5 0 0 0 0 0 0 36286.3 78790.7 347.0642_63.1 C07582 Pteroic acid M+Cl Unique NA 347.0642 63.1 4 347.0844_23.8 0 0 1575946.9 1960022.3 3163241.8 3234853.6 2292376.2 6428401 2390695.7 2315184.1 3841592.3 4003998.2 3349445.5 3147790.6 2994637.6 0 3129034.9 2627645.2 3014477.9 3244405.9 1866105.7 4682596.4 3903845.1 3264692.8 3713537.7 3300382.6 1491967 3555941 3602575.6 2361083 3106749.9 3596979.5 3187647.3 3283304.2 2488303.6 3796066.1 2061207.1 0 2962686.5 2591788.1 0 1905116.5 0 3807704.4 3349223.2 1897396.3 0 0 0 4488457 3112655.7 1343699.6 2844715.8 2102237.3 4707222 3072814.4 3244019.6 3042563.5 3715843.6 3990667.6 3596547.4 5246375.8 3303951.2 4381214.3 4742626.9 2349640.6 2815923 3767593 3548928.1 4626046 3611575 2177752.6 2247695.3 0 1520258.9 2504706.5 2496629.3 3866816.6 3335410.1 2186288.9 3142073.2 3574906.1 3472800.1 3907506.4 3151692.9 3177964.5 2056714.2 3779973.8 2585146.6 2484777.3 3234350.1 2571196.1 3976087.4 2215181.7 0 4076557 2702236.4 1290610.7 1341581.2 2864975.5 2511211.6 1342202.6 1798795.6 3866554.9 3316274.7 2923055.2 2295802.2 0 2357776.5 3490430.9 4184974.5 2565665.8 2315802.4 3647583.8 2721500.2 3246486.2 0 4394943.1 1962431.1 1599659.8 4973592.6 2869857.4 5555323.9 1856998.2 3206653.9 0 3194074.8 3694936.9 3309144.7 3680096.4 3558920.7 2416864.1 0 1871248.1 0 3491642.9 3462362.8 0 2727636.7 2310587 4194454.4 0 3820165.2 3247938.2 2740463.8 4558182.9 2877286.1 3380334.9 3027361.2 991628.8 4206691.2 0 3421615.6 3878042.2 0 2595595.1 0 4074200.3 2380624.7 0 0 2037098.5 0 0 0 4724843.4 0 0 3477402 0 3744711.2 2621444.7 2962985.4 2637855.7 0 3730918.9 3665597 3157649.2 3006675.7 3537484.3 0 2208788.5 0 0 3392880.3 2863738.6 3142821.2 0 4994795.7 0 4373136.3 3219432.7 3234786.4 0 2458428.5 3249439.7 2113699.2 1043153.4 1748465.1 0 2689761.3 2063577.8 2940477.6 3566246.7 3833620.8 3779575.6 3600621.5 2653711.1 3637803.6 2728037.1 0 2973095.5 3267385.5 2431061.5 2586458.5 2844306.9 2565189.1 5341156.2 3087400.8 4934331.9 2163775.2 3016528.4 1216586.6 2004781.7 3007487.9 2985570.5 3408758.9 3366779.9 3713025.4 5043851.3 4063484 0 2776365.8 2447719.6 0 0 2098957 4914739.7 1265087.9 3513210.9 2613734 0 2817961.6 0 0 0 0 347.0844_23.8 C06835;C08548;C17371;C17402;C18721 Atovaquone;Acuvel;Wellvone;Mepron;Humilixanthin;PS-6;Antibiotic PS 6;Penicillin F;2-Pentenylpenicillin;Dinobuton M-H2O-H;M+Na-2H;M+Cl;M+Cl;M+Na-2H Multiple InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N;InChIKey=RVPIQBBRHBAQKG-UMBPYZIISA-N;NA;NA;NA 347.0844 23.8 4;4;4;4;4 347.0899_61.2 0 349026.6 0 156765.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396051 167824.6 0 0 0 0 0 89048.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187109.4 0 0 311444.4 196667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233764.3 241604.8 0 0 0 0 144473 0 0 0 0 0 0 0 0 0 0 293818.5 130378.2 0 0 0 0 198699.8 232238.6 202518.9 231265.1 162388.2 212399 661091.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167460.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240194 0 0 0 0 0 0 0 183485.6 181954.4 459472.6 295077.7 180561.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228882.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336438.4 0 85638.8 450026.2 180370.2 0 0 0 0 0 0 0 0 0 0 0 160435.5 0 0 0 0 0 0 0 0 0 165979.5 182991.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236710 229308.8 0 0 347.0899_61.2 C05855;C06080;C12076;C16968;C17474;C18842;C18843 4-Hydroxycinnamyl alcohol 4-D-glucoside;p-Coumaryl alcohol 4-O-glucoside;Nivalenol;Deoxyanisatin;Glycyrol;Neoglycyrol;Methylophiopogonone B;R1128C;R1128D M+Cl;M+Cl;M+Cl;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=UKOTXHQERFPCBU-YQPARWETSA-N;NA;InChIKey=LWESBHWAOZORCQ-UHFFFAOYSA-N;NA;NA;NA 347.0899 61.2 4;4;4;4;4;4;4 347.1364_80.6 635179.1 1607920.6 3340080.7 3484949.8 0 0 792689 0 0 0 0 0 0 572864.4 0 0 0 0 0 0 0 0 798149.2 0 0 3539691.6 4026845.2 900437 0 0 0 0 757698.9 0 656204.5 0 878786.6 0 0 0 0 692400.6 0 692669.7 0 0 0 0 3977872.7 3647203.8 2203266.1 767116.6 3219320.9 2855155.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3461771.6 3090258.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2894238.9 2605470.6 734107.8 1756763.1 3035388.4 3265543.1 0 0 0 0 0 0 0 0 0 0 0 514096.1 0 0 516194.6 0 0 0 0 0 3469678 0 0 0 0 483577.1 0 0 0 0 0 0 0 0 543533.1 0 474041.1 0 0 525493.3 0 0 0 4201704.7 4164659.3 2216888.7 1418359.9 3708993.5 3126184.3 0 0 0 0 0 0 0 0 0 0 0 0 0 336845.9 0 0 0 0 0 232225 0 3574141 2711393.7 515805.6 0 0 0 0 0 364730.9 0 0 0 0 0 0 0 0 506849.9 0 0 0 0 0 4125035.7 2751467.5 1586324.8 369657.9 2669055.3 2706808.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2846474.1 2829773.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3069712.1 3229778.5 1194371.6 0 347.1364_80.6 C01699;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869 Gibberellin A3;Gibberellic acid;Gibberellin;Antheridic acid;Antheridiogen-An;Hallactone A;Ponalactone A;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin A29-catabolite;Gibberellin A6;Gibberellin A34-catabolite M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=IXORZMNAPKEEDV-SNTJWBGVSA-N;NA;NA;NA;InChIKey=VOFXXOPWCBSPAA-XYOKQWHBNA-N;NA;NA;InChIKey=KHSCYOFDKADJDJ-UHFFFAOYNA-N;NA;NA;NA 347.1364 80.6 2;2;2;2;2;2;2;2;2;2;2 347.1701_214.3 2437177.5 4272084.9 3017744 2768468.7 3944981.5 4007708.3 4811853.7 3665443 3902202.6 3925023.9 9519463.4 8397019.1 3997878.6 4404158.8 9428306.9 12485300.3 3796074.3 3398244.5 3740820.8 5546172.7 5229886 7600339.3 4563796.4 6729222.6 5087136.7 3716805.2 3630393.3 12692051.4 4941053 5494908.2 6083891 4867453.3 5634831.9 10403050.9 5411873.2 6237323.7 7711795.6 5597669.1 7087904.5 4114777.1 6008832.6 8007398.8 6785522.3 10163920.1 6072050.6 6163072.1 5013385.2 9799579.4 5104302.6 5716567.4 8627991.8 4205316.8 3253238.7 3532127.9 3903802.2 5293665.8 4989345.6 1924713.1 7871989 4301420 4269168.6 11382227.6 6216445.8 5753747.7 9162967.7 5458975.9 5355371 9578221 6185966.4 8840435.2 4680497.8 3797909.2 5860374.7 5268995.7 3824160.8 3758377.7 16331850 5214744.8 5115940.7 7067981.9 8623666.8 5968902.9 5875240.7 5048772.6 5525920.9 5434775.8 5115166.9 5015225.1 5670393.4 4900423.9 10690081.1 4589541 10639683.7 5269357 5463293.7 5540573.8 6616601.5 3875792.7 4080779.2 5075013.8 3856494.2 2513956.7 3161395.2 4215809.3 5756081 12312798.5 5634854.3 3891753.9 5379797.4 7289880.3 5348172.8 6615513.6 5402082.3 4710427.8 7851891.7 4442763.1 4059598 8849338.4 6102622 4481564.1 4027640.1 7924601.6 5094142.6 1613413.5 5521789 6971185.3 3025796.7 5328246.7 4495159.9 5519956.8 11018378.9 5613248.5 8980372.1 6286512.2 6966105.2 12115813.6 9169565.5 2759344.6 6639499.5 6475101.7 6956249.6 9983476.4 6789940.1 7365525.7 7881470.2 8231124 5815942.4 5516992.2 6588734.5 3678805.2 2301892.5 2853635.9 5169025.7 5652696.9 4554301.1 4238830.1 3705213.8 4603858.7 4073080.3 7046736.8 4248377.7 4458165.1 4247627.8 5596430.3 4553129.8 6945673.3 5797521.9 5908218 6292351.1 7210526.5 5684576.1 6546109.5 4745562.9 2900166.6 3506170.7 5223132.2 6004507 6383952.9 5112562.9 8100926.6 5866972.4 8681534.2 8601507.5 5931525.3 5993305.1 5525423.6 13841701.1 6323185.6 6983939.5 7344509.7 17350587.6 5830501.7 7048456 6366310.1 8718966.2 6253686 5553069.7 4017963.8 9022429.5 2304453.6 2716109.4 2689335.3 4458732.2 7326300.4 5683188.6 4300550.5 3964631.1 8221988.4 6122633.1 8197519.4 5018560.7 4503366.5 4884090.8 5581201.5 6093994.8 13610432.9 6151059.4 11462373.7 5207668.2 6629191 4887788.4 4850565.6 2318229.7 4022909.4 6818064.2 8340039 10241679.6 6065905.8 6570489.8 5617216 5628634.9 6362288.1 1739899.7 10011569.1 2321993.3 6939132.2 5527784 6475816.6 6218825.7 6549167.1 6057099.8 7273005.2 8642968.3 3907184.8 2144767 9046994 9169740.9 347.1701_214.3 C17638 Schizonepetoside E M-H Unique NA 347.1701 214.3 3 347.1863_71.2 2515985.2 220408.1 1726794.4 1691400.3 0 0 5157.3 0 0 0 3636326.4 0 0 0 0 0 210540.8 0 52284.1 0 0 0 753.9 163946.1 0 1597161 2903503.7 221352.9 0 3876074.8 566006.3 0 1600630.2 0 0 2069471.5 0 0 0 0 0 0 0 0 61139.9 0 0 0 1028356.3 1527153.3 0 862385.3 595544.4 1513765.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415022.5 463645.1 0 0 1346008.2 1717335.7 338365.1 360377.7 0 0 0 0 0 0 0 0 0 0 0 0 472867.4 0 0 0 0 0 0 732608.2 1450516.9 1082058.6 431781.4 1794964.8 1190630.5 0 0 106039.6 0 0 0 0 0 3673252.4 0 0 289405.3 0 108624.2 448097 0 0 0 418716.5 0 1173412.4 0 0 0 0 45452.7 0 0 0 0 7472109.8 0 0 0 0 0 0 279853.9 0 0 0 365091.7 0 582212.6 1570612.2 552271.9 250600.2 298803.5 359950.4 0 3811758.1 0 0 0 0 0 1766 0 13318.8 0 0 13586191.9 0 0 0 275960.8 0 0 0 0 251366.2 277690.1 112626.1 0 0 0 154710.5 0 0 0 0 0 0 223836.2 0 0 0 47674.7 0 0 0 75281.2 84431.7 508076.1 508041.6 261285.4 811597.7 424498.7 769406.4 0 0 0 0 0 0 0 0 0 0 0 0 41633.3 0 0 0 0 86204.6 0 0 1579821.3 426746 0 0 1697724.3 0 0 0 0 0 0 0 0 0 0 201401.5 305621.5 0 0 0 0 1522409 1760764.8 1123223.8 3174284.2 347.1863_71.2 C06094;C09112;C11858;C11860 Gibberellin A53;Ingenol;Gibberellin A14;Gibberellin A15 open lactone M-H;M-H;M-H;M-H Multiple InChIKey=CZEMYYICWZPENF-UHFFFAOYSA-N;NA;NA;NA 347.1863 71.2 3;3;3;3 347.1889_212.3 755202.8 0 0 630266.5 872257.7 0 845133.8 0 0 3705921 1272825 699291.1 505799 0 0 0 0 4978499.5 507871.2 1400015 2981762.1 0 395519.5 659042.8 0 0 559099 1831918.7 0 1150063.8 732349 0 1141703.1 0 423194.2 644266.4 779179.1 0 0 4778978.5 0 911660.2 0 679718.7 4609657 414099.3 0 0 438344.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674993.8 0 0 0 0 2780602.3 0 0 3127973.7 0 0 0 756177.6 0 0 0 0 0 0 0 0 0 0 5309745.2 0 0 0 520872.1 0 0 0 1549697.4 0 0 434217.5 3421609.6 0 0 0 2002941.5 0 0 0 0 0 0 0 0 0 1825651.4 0 1059137.4 0 0 0 0 952052.2 1667553.6 557337.4 1080282.9 0 0 0 0 0 0 0 0 0 0 0 0 0 630646.4 1092640.8 0 0 0 0 659507.3 0 0 25821.9 0 0 0 488698.8 0 6314019.2 0 0 557057.9 0 0 0 0 411321.1 0 0 788582.4 0 1026711.2 0 791812.3 0 0 1016236.6 0 0 422135.9 502421.1 1289654.3 0 965829.8 1042011 0 0 0 923343.2 1229534.9 675313.8 0 0 0 0 0 0 1549889.5 0 0 0 0 3700370.8 3415524.2 4168542.9 383044.4 0 0 0 0 240974 1126578.9 0 295950.6 1087291.2 1728983 1589424.8 1335307.6 0 0 272737.8 5388709.9 0 528195.9 1424596.8 3531372.5 2239641 587903.4 334123.3 0 1025049.4 810622 410066.8 2007493.8 0 1214712.8 0 564306.4 1448800.7 0 1285277.8 0 903455.4 1848142.1 2337743.5 0 2484863.5 0 1184136.9 953212.7 0 519352.1 347.1889_212.3 C06094;C09112;C11858;C11860 Gibberellin A53;Ingenol;Gibberellin A14;Gibberellin A15 open lactone M-H;M-H;M-H;M-H Multiple InChIKey=CZEMYYICWZPENF-UHFFFAOYSA-N;NA;NA;NA 347.1889 212.3 3;3;3;3 347.1992_153.3 437855.8 489123.3 4686195.5 4688482.9 0 0 0 0 0 0 3172669 0 0 0 0 0 0 0 0 0 0 0 0 301092.5 0 4993251 5121997.1 0 0 2449704.5 0 0 1282742.1 0 0 1210632.3 278861.7 0 0 0 1120371.9 0 0 0 0 199997.1 0 0 4839074.2 4536312.4 0 257450.1 4881833.4 4691882.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4628769.9 4649228.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98335.1 0 0 0 0 0 0 3841862.5 3731063.1 212087.3 908756.2 4717515.5 4722798.9 574570.7 0 0 0 0 0 0 0 0 0 0 1639793.1 0 1195342.5 756448.8 0 0 0 917378.5 0 4998451.5 0 0 0 0 669651.5 0 0 0 0 0 0 566610.3 0 0 620279.4 0 0 0 0 0 0 0 5701374.2 5752290.5 926147.6 416147 4111342.9 3140313.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323769.2 0 0 197412.2 0 3953279 3356726.6 0 496821.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5696788.7 5537189.4 423575.9 497191.3 4513192.9 4407600.8 0 0 0 0 360145.5 0 0 800348.9 0 0 0 0 0 0 0 0 0 0 0 0 4753471 4718156.8 0 0 1093110.8 0 0 0 0 0 0 0 0 0 0 0 730862.8 0 0 0 0 4589237.5 4456815.9 506467 522141.2 347.1992_153.3 C15634 Arotinoid acid;TTNPB;Ro 13-7410 M-H Unique NA 347.1992 153.3 3 347.2092_170 0 0 0 0 0 0 97343.1 0 0 800485.7 120365 136141.6 78490.3 0 0 0 0 0 0 59486.2 0 0 99521 260734 0 0 0 182218.2 0 0 0 86140.3 0 0 154375 0 327037.3 0 0 0 0 195547.9 455474.6 55566.2 447046.3 613671.9 0 0 0 18030.1 0 47669.9 0 0 0 0 0 0 0 0 0 0 572589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265696.3 0 0 0 44258.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131310.4 0 0 0 0 1442706.9 103192.2 0 0 0 0 0 94686.2 0 357624.5 118529.6 111518.8 0 0 131292.5 243155.6 311319 0 0 0 0 0 0 0 0 0 0 0 156953.2 162496.8 167672.6 0 0 0 131850.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115575.9 112363.2 95335.6 0 0 309613.5 0 0 0 0 0 0 301730.2 0 0 0 0 784750.8 74396.7 83604.7 0 0 0 0 0 0 0 102204 0 0 0 0 0 208378.2 0 0 438692.7 0 0 0 161827.6 731161.5 112752.4 0 0 0 214635.1 0 0 198827 0 0 0 140751.5 154175.4 167121.1 0 0 0 176053 0 0 96464.9 0 228271.3 0 272935.2 0 0 195462.4 159568.8 215502.1 185844.8 91591.3 0 0 0 0 0 0 0 347.2092_170 C20438 Fumigaclavine C M-H2O-H Unique NA 347.2092 170 4 347.2212_238.1 52814920.2 51375046.6 63818117 61786234.6 38499658.1 68619898 37308017.5 33779358.2 37639600.7 63984968.1 66029222.1 41136134.3 39855203.4 47753444.2 37925900.2 51519134.5 55445294.1 45723367.7 57313203.2 52228947.5 88819502.9 51463999.2 34132228.5 61437588.8 54440580.1 38714219.6 48569144.5 55731419.5 50162486.8 52800976.7 61733934.7 41452358.2 76517705.8 71330580.6 55422702.4 42087864.5 60388931.5 48477309 20621374.4 39478812.3 12956568 55987841.4 88714126.6 48180942.1 52329987.5 33360601.3 51718881.8 31803491.8 47541820.6 48927214.4 39327590.7 30011610.6 37624874 34150051.8 28344540.3 34363021.2 49157657.3 42258926.6 54425184.4 48990258.1 43774078 62757245.3 31049924.1 28850487.2 45996258.4 65842750.7 30736050.9 52368800.7 66509231.5 73016314.8 53643805 66106483.6 46661576 66849610.2 60721905.6 71003198.4 28375138.9 50935252.4 67932951.7 79824468.8 56409462.9 59379317.1 54727831.5 45728089 45289784.7 21453544.2 51789770.5 26713555.3 55338110.2 59931154.7 44024822.5 45600372.8 52750323.6 49368901.9 68165435.7 51080652.8 84516923.1 65288561.2 58269627.3 51462840 44202426.9 52514961.2 52906466.5 29549056.8 72234373.7 54174640.6 60874520.7 51735776.7 71127148.4 67060754.4 45852115.7 43416331.4 63287038.3 50958251.3 73732287.6 35866996.2 67936664.5 51377186.8 56089025.2 59795902.8 15289236 64588557.1 52455168 55869968.6 67022295.3 72422606.1 44667448.1 48074059.5 59278364.1 48876246.2 35577240.8 73937192.5 55684394.1 49443011.1 50248601.3 56220879.6 55539393.5 30771356.7 59928292.2 69214060.9 44407657.3 56799075.2 18269037.5 21637620.3 61998988.5 65754275.4 62945106.6 57572261.7 46124731.1 42152533.2 56563958 54658060.4 42885418.8 33941461.5 79367653.6 32931069.6 65557356.1 47582337.3 44695388.5 63771194.3 40614909.6 44376989.2 49868661.4 79641399.6 45630365 53205236.5 72441284.8 71967503.3 39405741.5 48340830.2 64449954.2 40552561.4 35273536.3 47948626.3 50546670.1 39378011.5 80290834.8 34750949.1 87705909.1 52711603 51010112.1 32272952.9 53182629.5 74610843.7 61818975.5 47275432.6 37278848.2 44872733.1 35506521.7 57111822 17513805.2 42120487.5 63541826.7 66088941.6 62885437.5 36524160.9 47138740.5 43369588.7 31711130.2 31513790.9 34240467.5 38616697.8 65967360.5 68065082.2 41041904.5 50332557.2 62652773.7 61243252.1 49000131.9 61367375.9 59032959.6 69616979.4 55370300.7 42458321.7 65942162.4 59647610.7 91563533.6 61878475.8 41842373.4 56262080.3 69520545.4 62339447.8 36234574 36703431.8 68668149 50646859.4 43398681.4 43515319.7 66172827.6 43727597.1 72609954.6 51415908.3 35999760.4 59806197.3 26472516.8 54992091.6 15074811.9 47606055.4 53074318.9 64215538.2 20953377.9 57765711 40444984.2 40952314.7 38208515.3 30187692.4 41422215.1 347.2212_238.1 C05475;C05478;C05487;C14598;C15685 11beta21-Dihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta21-diol-320-dione;3alpha21-Dihydroxy-5beta-pregnane-1120-dione;5beta-Pregnane-3alpha21-diol-1120-dione;17alpha21-Dihydroxypregnenolone;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;Protomycinolide IV M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;NA;NA 347.2212 238.1 2;2;2;2;2 347.2439_224.3 30289564.3 12746455 18415806.7 18261560.4 16171503 18306480.9 13668226.7 19171650.3 15644455.7 11933178.8 14353277.4 16355907.1 18118420.4 23827577.2 18648118.1 16469455.7 15511702.3 17297894.6 21642082.2 18935638.3 14203530 18615874 18567271.3 19167559.7 22352601.7 23734814.9 21427442.2 24924498.3 19995181.3 18273592.8 22815002.7 20613620.8 16911896 15779070.7 24210498.4 18755567 19749642.9 22718366.9 19697232.6 16113666.8 19741887.4 16630791.5 20331327.6 17814370.2 17310409.4 21943421.9 18210989.2 16307368.1 22241019.4 21234919.2 16564960.6 16491767.2 18231815.4 17474692.7 23668252.8 21023659 20172708.2 19567013 23623120.6 18560379.2 20541219.3 28190381.6 19005591.8 26381189.8 18466732.5 22216136 16616583.8 17887842.1 18153377.3 18235817.9 24650137.9 17282586 17737632.5 16388104.5 19049659.9 19639481.7 18350222.4 18021789 20542979.2 21532306.9 21235127.2 16731823.5 23666255.9 16598132.3 13462164.3 14172136.8 14620461.2 13727645.1 24312377 14980386.4 25753989.5 17854408.6 17547153.4 15619311.5 17964941 18252208.6 24881798.2 16982413.5 16583074.4 12106536.3 17723722.9 18248317.3 18701813.2 18628431.6 20140189.5 17433120.1 17651064.9 17259131.7 18755115.6 19697351 19659325.4 18245658 18270801.6 17298020 17139414.9 15883474.3 19691734.1 19353366.7 19611989.7 19154194.2 20792255.7 18161944.1 15924051 19143029.5 16747508.4 29131976.5 15709366.5 18632013.7 19729159.9 17862105.8 20146315.4 16097007.8 15464805 18462247.6 22771481.5 28857243.9 19437384.7 9044688.7 16937115.1 16564980.9 17872895.7 17197670.4 20164480 18291409.6 20474848.8 27526043.3 21560795.4 20701888.9 16210463.7 10683189.3 13169300 15715256.8 26908155.8 24211602.4 27184712.9 24463354.1 20578563.6 18568803.5 20729255.6 22132328.5 17373714.9 17029180.6 18826629.2 23425026 20571002.7 20488107.8 19407098.8 21794062.6 21880590.6 17594560.7 19405026.9 14068269.7 18825782.1 16349344.4 18548430.8 17905194.6 19851027.6 20427768.4 17830686 17004274.1 16831099.5 16843172.5 18098683.5 17381436.4 17115821.8 18623528.8 20385249.8 15659495.8 14002296.3 15787816.8 15389914.6 23133965.5 19234056.5 16549202.8 20779470.3 17698485.1 26080412.2 17032735.5 12323146.5 20588906.6 20378710.9 19038209 17889402.5 19772729.9 18667116 18279093.7 18118976.6 20361180.2 16904435.3 19360961.9 23168179.1 19786322.3 15832973.4 22479873.4 24012883.4 15849566.6 13741779.9 16689181.4 18788490.1 17025750 14727165.9 14801929.4 19862259.1 19412321.7 17192858.3 22183556.7 17783237.8 19926956.1 20093904.4 20651015.2 16434381.6 22619479.7 18826982.6 17350426.1 6013374 14432862.1 21150817.7 24700608.5 17223729.8 18083052.3 20569865.1 20267637.3 18690653.9 15557087.1 17419379.1 15789435 28275645.7 347.2439_224.3 - - - - - 347.2439 224.3 4 347.2439_49.8 727456.4 10264749.3 4128496.5 4121105.7 181586.5 17684 15022.2 0 17235.3 13948 51956.5 90791.5 110836.5 45805.6 52778.5 40099.1 0 39934.7 22422.5 36431 14703.3 0 15533.7 15042.1 14691.4 4145754.1 4020299.1 98521.1 83857.8 16703 17313.5 24874 45124 15012 46699.3 75513.8 32196.8 16787.1 40395.9 113698.7 385384.2 15268.5 1328427.8 93461 368168.9 545347.7 66976 67389.6 4323674.5 4408207.4 10741674.9 10652511.9 6167089 5492016.9 106612.1 55496.2 104481.4 139707.2 7922.9 34810 821077 16072.6 662814.2 71048.4 50583.9 25175.2 8275.5 77101.2 8531.5 7077.7 124969 72892.7 17644.6 107378.2 4038709.4 4005104.8 55653.8 33761.9 0 9236.7 128858.7 71229.9 91611.6 125351.2 41249.1 51460.3 24782.4 44312.8 41568.2 149157.3 229288.8 14957 15897.8 148852.8 24071 218529.5 59158.1 3490388.6 3495848 10060704 9657958.3 3500021.2 3463382 103902.3 87145.4 89272.7 87829.3 115845.3 126063.4 556188.3 158316.6 88592 0 225598.4 147242.6 477629.9 103470.9 134733.2 150230.7 108415.6 89016.9 187011.2 106163.7 3740523.4 671851 119350.2 110886.1 150822 193994 148717.9 101774.8 569175.6 174451.7 120999.6 88738.3 141981 165718.1 160143.8 321877.9 86698.9 212047.4 169206.3 229592.2 994728.4 87943.2 335367.2 5245745.3 5441106.4 12499869.7 8746159.9 5062534.6 2543407.6 63726 33942.8 0 0 0 0 0 21003.8 0 18834.9 0 0 9264.3 0 0 0 68198.2 0 0 67381.4 2480875.7 4819704.3 3083347.6 2002.8 0 0 0 0 38412 2538765.2 225982.7 39220.1 0 0 0 19534.5 0 5455.8 0 45941.9 0 702615.9 528006.5 0 6241328.2 4132136.1 10883784.1 10693669.6 3788606 3993497.5 56575.3 10514.9 60591.2 403452.4 281600.4 428869 0 0 22885.3 0 0 17133.5 0 68193.8 0 460918.8 8577.9 32564 0 0 3713349.9 3662699.3 0 0 323542.8 0 15972.7 16052.9 0 71408.8 704930.9 2151878.6 0 0 0 0 84609.7 89294.7 0 19153.4 0 3677314.1 3569394 10662505.4 201309.1 347.2439_49.8 - - - - - 347.2439 49.8 4 347.2502_196.8 0 888226.7 776948.9 793809.3 0 0 0 0 0 0 58701.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910557.2 899211.8 0 0 0 0 0 61269 0 0 0 10577408.8 0 0 0 0 0 0 0 0 0 0 0 725994.9 771774.4 1355309.1 1609175.7 1253848.9 1263632.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371565 1382817.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324017.6 1137165.8 1932186 1064917.6 902241.8 913262 0 0 0 0 0 0 0 0 0 0 0 0 0 11817435.9 499264.1 0 0 0 472045.5 0 923527.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 981049.7 961893.3 1008800.8 1745246.6 1215922.2 1126835.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1330193 1204925.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1744676.6 1815208 1905286.9 1110039.8 737134.5 843431.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809692.8 761013.6 0 0 8237636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785294.1 698310.1 0 0 347.2502_196.8 C06847 Bepridil M-H2O-H Unique InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N 347.2502 196.8 4 347.2591_187.2 1590112.8 14190880.5 13906532.4 13756642.1 1881166.4 1755424.4 846865.3 1097197.8 1808472.7 2464820 5575960.4 2592684.3 1242643.9 0 839345.6 0 1758702.1 2415725.7 5894253.7 2649417.4 2182625.6 907466.9 828959.9 6443169.7 0 15340309.7 15491417.7 3559081.9 0 6033840.3 2658735.3 2347780.2 5984921.4 1185313.9 1928915.9 5662854.2 4595920.6 1673995.1 2221132.7 1809369.6 0 2911008.2 1044136.5 2056617 1825482.7 1289374.7 1567087.1 2306532 14562336.1 14606687 18138033.4 10330912.9 10500885.8 9963238.1 952994.6 0 978906.4 7140911.8 554354.3 1086908.6 909039.6 12119111.7 0 219367.1 481610 1581853.4 1103108.9 1670377.8 6314849.7 845661 3168265.7 937062.8 750253.9 0 11027786.4 10615196.8 0 632525.2 0 437240.6 7155095.1 0 24263594.6 5828563.5 0 7668959.7 621442.5 958171.2 1057768.5 0 909681.1 11856327.4 910303.2 0 6283970.9 512802.9 1355143.6 10450370.6 10201568 11804431.6 13084031.3 11804025.4 11882687.6 81066.4 13696360.5 5765849.2 11308335.8 930203.9 16379334.6 10019476 181015 117103.9 5702543.8 0 8295171.1 0 2282151.4 5652025.9 6613061.4 7755354.6 226250 7033800.5 286163.1 12517080.3 965095.6 1019406.1 0 22456.1 1982984.9 883385 0 2096708.6 825182.2 798871.9 3135.3 1593019.6 1145718.3 0 52415.2 864584 520063.8 183675.9 407426.3 0 1308431 0 13217693 13061380.7 11907053.3 13194155 11727107.7 10960705 0 1835683.1 18564386.9 987625.5 714460 2043471.7 1584834.4 1243488.6 781855.6 2830731.8 2599984.2 0 2873093.1 3215279.1 964925.4 13823080.8 2085587.1 0 0 786029 0 11965540.3 11580317.5 2797483.5 3356143.2 0 7131106.8 2011003.9 1030250.8 0 1063696.1 1217962.5 2478946.2 1187935.4 1200423.9 829088 1489188.5 1667375.5 2172871.6 908731.1 1331963 3813978.5 0 0 15312592.2 14971559.5 13353894 15300044.1 14328228.1 13862703.6 0 7041251 0 1034705.2 1687957.1 1887439.2 2332737.2 2597255.4 1312334.9 1409834.1 6570442.7 1184148.6 726437.5 1149934.6 3602623.8 1240877.4 959974.6 1346672.3 7630969.9 1950188 13731541.2 13709047.9 1856281.8 1500941.7 4528463.6 1379798.7 1379658.1 1176199.7 1386174.5 13671290.2 1078253.5 1558514.7 0 1066341.8 934340.9 1919316.5 4204506.2 7077973.8 1399581 1493056.8 2625385 14187872.1 13563820.1 16437011.9 1842105.3 347.2591_187.2 C10759;C14919 6-Pentadecylsalicylic acid;Anacardic acid;17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one M-H;M-H Multiple InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N;NA 347.2591 187.2 2;2 347.2957_294.3 0 0 0 0 0 523891.1 0 0 0 0 359931.5 333403.5 0 0 0 347952.8 0 0 0 0 823527.5 0 258974.6 453253.3 0 0 332825 0 0 0 0 0 851786.5 0 0 579933.6 728406.2 0 0 0 655237.3 432683.6 0 313456.1 514184.1 701745.4 0 0 0 417774.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768651.9 0 0 0 0 0 634392.5 0 397413.2 0 0 860251.4 0 0 0 0 0 0 310814.8 693563.6 0 0 608999 0 300629.7 0 0 0 0 0 0 364284.6 299507.5 0 267388.8 356208.9 0 516442 0 392402.2 0 0 0 0 0 0 0 0 0 0 723893 324656.6 0 0 0 0 0 391738.9 422662.3 0 0 0 0 0 0 0 0 0 0 0 0 0 526767.5 0 0 0 0 0 0 0 558740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319915.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815454.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757384.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.2957_294.3 - - - - - 347.2957 294.3 4 347.9765_24.4 3561536.7 1454082.8 2508148.6 1790540.7 2966020.7 2294667.8 9258266.9 1941860.6 3192554.2 2964710.8 2680474.7 2524180.3 1892648.3 2730724.6 1896086.2 2282408.5 2090906.7 3826056.9 2070854.9 1898727.5 2442533 2538479.6 2722157.1 2490603.2 2616408.8 1862985.1 1621078.4 4251861.5 2846607.7 1905480.6 2832837.5 2323719 2849655.3 3191315.9 5299842.7 2438818.1 2813679.7 2211542.8 3050298.9 2655293.1 3512911.9 2503232 2081527.1 2586443.2 9382810.4 3341810.7 2131079.9 2520119 2784155.6 2779139.4 919404.9 1658310.8 1156287.5 1225170.3 2819465.5 3587634.6 2367746.7 2640984.8 2546737.1 3219280.1 2535663.2 3472955 9947542.5 3503094.5 2469665.7 2662485.8 2094905.5 2463584.8 3632169.9 3921449.2 2610640.2 3499295.2 5858385.5 2777084.8 1761979.8 1208890.2 3887248.3 1982146.8 2135903.8 1966262.1 6502913.5 4160015.6 2651276.4 2091869.2 1842092.4 1790854.7 4012099.6 1896519 2372274.4 1684983 2041550.9 5226717.2 2536528.1 3677247.5 2846004.8 2231720.5 2062177.1 1349066.3 1609208.6 2350641.8 1710539.9 1208540 1450990.7 3816561.2 3440306.9 6147789.5 2186263.3 2702730.6 3006787.6 2132459.2 1703779 2905099.3 3951081.2 2423661.9 2070954.6 3009966.9 3812032.8 2097283 3851598.4 1453034.7 1984746.2 2663810.6 2267732.5 1645708.7 1911514 3973927.7 3323540.7 1784974.3 9046266.6 2294360.9 2315886.6 3540393.3 2540964 2379471.7 3337056.2 6147395.5 2509549.2 0 2942888.7 3042067.7 2119661.1 1654280.1 4628825.3 1609929 2532045.8 3523988 1383738.2 1122382.3 4260046.5 130818.7 1648686 0 4848830.4 4992549.7 3675434.5 4642406.4 2884059.7 2284076.2 1665793.4 2802271.3 2209511.2 3934820 7486747.8 3050325.7 4125260.5 3151781.8 1623919.1 2557427.2 2873743.5 2856920.1 3614973.8 1379053.6 2986801.4 1612159.8 646799.1 2396591.2 1737201.9 2945574.9 1235744.6 3344043.2 2677484.8 2090985.5 3023349 7133209.4 1798815.8 3300027.6 2312145.4 2995184.9 2992550.5 2564664.9 2041158.3 3240982.2 4319004.4 2826173.8 2069170 1555749.3 4296085.3 2610700.7 1121097.7 1104494.9 1321562.1 1398218.2 1958607.3 4331640.1 3562805.6 3723105.8 2283221.1 2335202.7 5216740.1 2954108.1 4309974.4 5235408.3 2407582.1 2002576.2 2471007.2 4605466.3 2803477.7 5841901 1836464.2 2545836.3 2048992.7 2509884.2 1324016.2 1355713.9 1523434.2 2279281 6713262.5 2199239 2594378.6 3230319.1 5215287.9 1978132.1 1821917.3 2927708.7 0 1602210.9 3401952.8 2053449.5 1844043.5 2279880.8 1991222.9 2680510 7866727.4 1844622.4 2255910 1367869 5201602.8 347.9765_24.4 - - - - - 347.9765 24.4 4 348.0065_35.9 0 1818479.6 3271157.3 2782377.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783100 915809.3 1028827.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592982 645460.1 1090290.9 1192217 952180.9 1189876.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1324703.4 0 0 1460805.3 1858190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022644.7 2044348.1 1361972.5 1601886.6 2293602.4 3327988.7 1425935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918273.5 0 0 0 0 0 0 0 0 0 0 0 0 0 251774 0 0 0 0 0 0 0 0 1153499.5 2396376.5 1932667.6 3356677.3 2956413.8 1865270.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737704.2 2295340.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190967.6 614673.1 1073428.5 1358278.5 1488160.8 1512767.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375917.7 1559600.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902649.2 3045389.1 2801359.1 0 348.0065_35.9 C18387;C18394;C18989 Sulfamoyldapsone;Anilofos;Fosmethilan M+Na-2H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 348.0065 35.9 4;4;4 348.1737_213.8 0 0 316088.7 995256.8 453055.5 395524.6 0 0 659463.4 0 3247261.9 400940.1 336057 455214 2530488.3 1270743.3 506438.7 824739.7 347710.7 665634.3 509924.6 932843.6 512495.8 1634408.1 0 0 0 1388827.3 418578.9 439789.9 0 0 0 1069770 741015.8 482236.5 697748.3 680109.3 0 543894.3 498254.1 899071.6 505696.8 563158.4 516141.8 538055.9 659530.3 1028529.2 346736.7 462908.9 684856.1 517708.7 284649.6 280748.3 597322.6 0 0 0 1538824.4 262250.5 361461.1 2001266.7 0 0 1327493.4 0 0 1072215.1 663769.4 3292376.6 0 823594.8 359314.1 502948.6 598460.1 339909.7 840565.6 539737.3 463542.6 1105760.5 895441.3 523228.3 777336.5 635700.9 800565.6 505764.1 433655.4 448972 1341420.5 0 1414274 0 1504565.1 504093.3 610056.8 427026.1 0 434504.9 298399.7 296634.1 163157.2 127421.2 0 362109.2 0 1101639 319479.7 0 0 538627.5 1361190.7 0 864706.5 195049.6 1957311.8 596468.7 101315.1 1161198 713485.6 0 600906.1 1065093.9 146730.8 486824.9 1493666.6 776880 0 1616273 0 0 1286580.7 493511.6 486988.1 1586809.5 453968.2 3040969.3 1110299.6 937864.3 599207.9 623467.1 575854.4 599014.3 636598.2 993757.4 678523.4 855400.7 285725.5 528926.8 983944.6 207612.3 0 0 288011.5 520114.8 357428.6 970767.1 359903.2 394080.9 365540.4 1509804.1 371404.4 323485.5 481854.3 671103.2 116345.3 1083310.1 607788.8 672109.9 468127.1 562412.4 591843.7 934904.8 703332.3 195105.4 209890.9 539286.5 717457.3 762890 2205066 493297.2 911531.5 1101273.8 1476047.9 609196.9 1632616.1 677060.2 1891577.2 691867.9 1660320.8 410313.2 2922223 581262.2 2113384.8 413365.1 553317.1 672207.7 546114 766261.1 726209.5 890354.7 11840.2 0 443275.3 877578.1 653889.9 8107.4 534115 1339765.8 701490.7 1318001.8 175711.6 0 1418278.6 563422.3 463891.6 2135262.8 827366.4 2294502.5 77741.8 941300.6 703213.6 653563.7 290771.7 0 1379611.9 1161829.7 1598787.1 781778.3 901629.1 774073.3 174980.9 828651.8 250790.5 1674180.4 0 796281.5 539715 744902.9 921022.6 943600.5 660985.3 649451.9 1891344.7 214208.6 96215.4 1060982.3 739384.5 348.1737_213.8 C20513 6-Hydroxytryprostatin B;Desmethyltryprostatin A M-H2O-H Unique NA 348.1737 213.8 4 348.2017_165.4 0 0 963759.7 993202.1 0 0 0 0 0 325392.2 783661.3 269718.6 0 0 0 0 0 0 0 0 240570.3 0 0 0 0 1416206.6 1217941.4 0 0 514746.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1671051.3 1355253.8 259259.3 0 1284984.2 1311951.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701824.5 1049863.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681772.7 558414.5 1117995.5 0 766621.4 788656.1 0 0 0 0 0 0 0 0 0 0 0 243803.1 0 0 711458.2 0 0 0 0 0 779596.8 0 0 0 0 0 0 0 0 0 0 0 0 0 329377.1 0 0 0 0 0 0 0 0 1132741.8 1113285 2166202.8 0 633280.3 398109.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861156.1 465873.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1546184.1 1538298.3 0 161971.9 985019.2 1577464 0 0 0 0 0 0 0 203708.5 0 0 0 0 0 0 0 0 0 0 0 0 1356746.5 1072160.1 0 0 232181.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995290.8 1141697 0 0 348.2017_165.4 C13786 Cetiedil M-H Unique NA 348.2017 165.4 3 348.2234_231.3 14489254.6 11938172.1 10286972.5 10233722.8 11648050.6 12572929.7 6877887.4 10217386.1 10630448.1 19979942.1 8405789.6 9725404.4 12819545.2 8500958.5 10433731 12047564.9 11156900.3 15115083.7 13683712.2 14988817.9 16327371.1 9911061 7016136.1 10916448.7 12222293.9 7900885.8 8299601.1 10181780.9 12705352.4 14549280.5 13018280.6 11761843.2 16765757.9 10968475.1 12342618.8 11138272.5 16898592.9 9397610.8 6605054.2 13360794.4 3217700.2 11261843.1 16667256.1 11268485.4 14095152.8 12414933.8 13170787.1 8326280.8 7152614.8 8887547.4 6961672.8 9904438.1 7126254.3 11514276.8 11963770 9100645.5 14853953.7 12494539.6 9432654 11761651.7 11573832.9 12053679.3 9043125.8 9597665.7 8333790.5 16163795.1 7256267.6 9422417.6 13300007.8 15226592.1 12306564.5 11467160.6 9627130.2 15320750.5 10216908 9624821.7 4922729.2 11296411.9 13406127.6 16773070.5 10525137.1 13189683.4 13719319.4 10196831.5 10655175.8 5019701.7 12855632.3 6983479.1 13356727.9 14614458.9 8048737.5 9959769.7 10155829.4 11182502.8 15061204.7 13864545.4 19768547.6 15433406.1 15233525.9 7992816.1 9715137 12683448.2 14869990.7 8907644.3 14615041.7 11185577.3 13441243.6 11315412.6 14697341.4 14578656.8 10005281.1 10586152.9 13689328 10823778.8 14593586.2 7847143.3 13933751.4 11114574 11648357.9 13899036.2 4057788.9 15733501.8 10965649.8 14080832.3 12770915.8 15416264.7 13055758.1 9960827.9 13396335.8 11409201.1 7267695.3 15323355.1 15602580.8 12718122.6 9993851.4 11332204.3 11214765.1 6392178.5 13472849.6 13712400 10254107 12796996.7 4537690.7 4967533.2 13011073.5 15320686.8 15940922.5 14846162.6 9582853.5 8178733.5 14308441.1 13711223.9 9369217.6 6722139.1 17898959.7 8181602 12502662.5 11105117.1 10404485 13832122.3 8993749 9528250.4 10838724.2 15228198.2 12688322.3 16599692.4 15355477.6 16112049.6 8854686.6 9982308.2 12603479.4 7602143.8 7607554.1 15057711.1 14444753.6 7464960 15371481.7 7745460.6 16948104.5 11855130.7 10861741.5 6352552.4 11126757.6 14400662.3 14913292.8 12686940.9 9479361.9 9527600.8 9741673.1 12365473.3 3759539.8 10030604 13252938 14680813.8 14612458.7 9248063.3 12988024.8 11083528.4 7001477 8452801.9 14771311.9 13954449.8 16400501.1 13324207.6 9569749 11832914.4 14417959 11172268.4 9790639.1 11338358.5 10645914.4 13694092.1 17221676.6 7440740.8 12842609.2 11456801.9 20668811.5 11784696.5 11362476.5 13678421.1 14568090.8 13699068.9 11269775.2 12692125.1 13701859 11345341.7 9019363.3 8007485.5 13576522 8892326.7 13907368.3 10425328.2 12802259 10700122.4 5013153.6 12053175.7 6205710.4 10967349.3 11207448.7 13480708.2 2653261.4 11268595.1 8774309 13091831.4 11409293 6070650.6 8178257.6 348.2234_231.3 C05475;C05478;C05487;C14598;C15685 11beta21-Dihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta21-diol-320-dione;3alpha21-Dihydroxy-5beta-pregnane-1120-dione;5beta-Pregnane-3alpha21-diol-1120-dione;17alpha21-Dihydroxypregnenolone;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;Protomycinolide IV M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;NA;NA 348.2234 231.3 2;2;2;2;2 348.2472_224.3 5742158.8 3572426.5 3397271.1 3397765.7 2867059.8 3368254.9 2551617.2 3333138.8 2620243.3 1938600 2621958 3932755.3 3523126.2 4471361 3181338.9 2885557.9 2831132.3 2913968.4 3461639.3 3201665 2832309.8 3267721.7 3620948.7 3482035.3 4193156.2 4104425.1 4090555.4 4495572.2 3618816.5 3061348.9 4244020.8 3541280.4 3632762.9 2664961.6 4452534.3 3325023.3 3985230.3 3810403.9 3438302.8 2759415.7 3624361.7 3048339.9 3169208.2 3050949.1 2905375.8 3784345.4 2970853 2977852.8 3862182.9 3698666.6 2844259.5 3100043.5 3539468.2 3219310 4439776 3595961.3 3540569.2 4119217.3 4213564.4 3321783.2 3786182.4 5034518.9 3472183.4 4565899.5 3542709.5 3948740.7 2894306.4 3350348.2 3325376.6 3167628.3 4821069 3752473.5 3145921.2 2894320.1 3554728.7 3501593.2 3007252.2 3302764.6 3807640.6 3946623 3702630.8 3054510 3867090.8 3064451.5 2205997 2456620.2 2604661.8 2509290.4 4826434 2369618.9 4518556.2 2969194.8 3154859.3 2695491.8 3287011.5 3373641.3 4409927.9 2933496 2962881 2458498.6 3112040.4 3218617 3358087.7 3532412.9 3211137.4 3275197.1 3194197.5 3231010 2746916.8 3272074.8 3300897.6 3395427.3 3027668.6 3245712.3 3334196.3 2734110.2 3376525.3 3697929.9 3608952 3076462.7 3978980.9 3350954.2 2707011.2 3499048.2 2955736.7 5467370.3 2938286.3 3332916.8 3333530.5 3196475.8 3826206 2691546.7 2827362.3 3173604.7 4334199.4 5643055.7 3420672.2 2019969.8 2996083.2 2823045.7 3406639.4 3105069.9 3652455.8 3311480.6 3594520.7 5214239.8 3723878.4 3684186.3 2944163.1 2470865.4 2328631.8 3015344.4 4779180 4206863.1 4886665.6 4451204.1 3807081.2 3497066 3808103.1 3744056.6 3019634.7 3195237.7 3618082.1 4104931 3635375.8 5466521 3348303.6 3564284.4 3797496.5 3167891.7 3429398.2 2469618.8 3145030.3 2971015.6 3436046.9 3342123.8 3538590.7 3506120.4 2878344.8 3165821 3025896.3 3025903.3 3427065.7 3026795.7 2497207.6 3116762.2 3406898.6 2807371.3 2870452.5 2796530.4 3057120.6 3993580.7 3078003.4 3294178.4 3473661.1 2996903.8 4897621.8 3410993.4 2150706.2 3659212 3662985 3357531.8 3257565.1 4580017.6 3330366.5 3048737.5 3814889.9 3671945 3125097.4 3461077.3 4260685 3099172.1 2657379.1 3925910.9 4234693.1 2706026.1 2023544.5 3059353.4 3326622 2971167.3 2115730.6 2702001.3 3526581.5 3459555.6 2743631.7 3931205.6 3147153.8 3748838.6 3672083 3948446.3 2957398.2 3597416.6 3450468.1 2966121.8 2094649.8 2659757.7 3741666.6 4572702.3 2950656.5 3237314.4 4001355.5 3464748 2781390.2 3178521.4 3209864 3556791.7 5261295.4 348.2472_224.3 - - - - - 348.2472 224.3 4 348.2472_49.8 0 1784790.5 613951.5 725706.7 21941.9 0 0 26689.9 33445.8 0 23522.6 0 0 25878.5 28414 41465.3 25772 209283.9 0 197744.3 42343.5 46317.6 30503 0 21824.6 534539 689191.3 0 0 20646.1 48548.8 38853.9 50051.4 0 0 0 30420.8 551384.8 0 33533.1 400727.7 0 851477.4 60690.2 83366.7 66635.4 1293013.9 0 615835.2 650494.1 2025378.2 1634038.7 727839.4 532670.8 10332.9 0 2264434.5 0 55109 569660.6 14000.5 11013.7 76902 602.6 0 765622.6 1043.6 26775 0 3241.2 124394.5 16050.5 37467.3 30556.8 492466 575626.4 366735.3 0 92383.4 786423.8 389406.1 327.9 0 606286.1 2532.7 3851.5 26080.6 96566.9 0 628.9 0 0 23624.6 24092.9 0 762580.4 52916.9 505614.9 378350.6 1655380.8 1627999.1 500369.8 420757.6 70595.6 0 31668.9 0 950573.3 0 83255.3 46423.9 60666.3 0 46278.1 0 0 0 0 0 26284.5 0 0 60412.5 383552.5 41836.9 35589.1 62594.8 0 0 29092.5 0 0 0 0 28680.4 0 0 0 0 0 0 155653.5 48873.7 0 0 73978.5 706559.9 725006.9 1999788.1 1229986.5 408932.7 287859.6 0 227634.8 0 0 62723.9 0 0 614154.1 0 0 0 0 0 0 0 0 0 0 0 11912.9 0 519468.2 253140.6 0 0 205640.3 0 1177366.4 0 75928.5 0 0 0 74270.7 0 6254.9 0 1089316.3 0 1943306.7 0 0 0 1087928.8 750564.7 692873.5 1390210.2 1832499.4 507199.3 478476.6 0 13477.5 559024.4 0 0 0 0 13906.8 0 0 627457.8 1072560.8 0 7006.7 467246.3 0 0 86764.6 0 0 495083.5 558366.6 0 1890.3 0 0 0 0 6812.3 0 0 796381.2 0 123113.4 0 0 27162.2 0 0 0 12223.2 453480.9 554704.5 1954592.4 0 348.2472_49.8 - - - - - 348.2472 49.8 4 348.2625_188.8 0 2532665.4 2536791.1 2600136.8 560212.1 62305 0 0 0 2274296.1 809178.9 330359.3 0 0 0 0 141528.5 0 741673 1078512.1 50802.4 0 0 2158747.8 0 3072180.2 2869339.2 0 0 668393.9 0 120485.6 2464698.2 0 0 1357345.1 2259153.1 0 309229.1 70281.5 0 383892 0 0 0 0 0 304448.7 2751389.7 2908678.7 3625435.6 2330571.1 2286154 2181890 0 0 0 0 0 0 0 958929.4 0 0 0 0 0 0 0 0 596626 0 0 0 2527878.4 2536072.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353591.7 2280170.1 2761635.6 3242278.3 2969284.9 2926373.2 272658 349239.5 379140 521430.2 0 0 0 0 0 0 0 961630.8 0 1309387.6 1298121.5 0 0 307249 1850595.9 278598.4 2987749.6 0 0 0 0 0 0 0 0 0 0 0 0 387516 0 0 358246.7 408952 0 306672.5 0 420318.7 0 3237088.5 3267974.9 2801363.3 2900769.2 2494645.2 2422904.2 0 0 0 348082.5 0 331503.3 401004.7 0 0 581622.7 596770.8 0 0 626413 0 352242.7 0 0 0 0 0 2498529 2450612.5 0 794014.8 0 423655.2 0 0 468349.8 0 0 0 0 0 0 279261.1 398441.6 478706.5 0 0 3122515.3 0 0 3358311.4 3586727.4 3027852.1 3089363 2931627.4 2825489.4 0 0 0 0 357768 450374.7 425919.9 463681.1 0 248465.4 0 0 0 0 782863.3 0 0 0 0 0 2785884.1 2728608 462211.6 264594.2 828210.8 0 0 0 0 0 1079095.8 0 0 0 769413 0 0 0 246905.5 0 0 2842663.9 2692924.3 3361910.7 477918.3 348.2625_188.8 C10759;C14919 6-Pentadecylsalicylic acid;Anacardic acid;17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one M_[-0];M_[-0] Multiple InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N;NA 348.2625 188.8 2;2 348.7249_25.8 0 3606442.6 3144555.7 3360457.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482876.5 1975797.6 0 0 0 0 0 594241.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1949869.7 2587153.6 4811729.2 2363694.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734861.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3768069.5 1844251.9 4313648.3 1220884.3 1341057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3224379.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4238692.7 1754895.8 1459841.6 4683865.4 1004474.3 2740014.5 0 0 0 0 0 0 0 0 0 0 0 0 818379.4 0 0 0 1235851.5 0 0 0 0 1381990.5 3172827.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3632817.1 1537810.6 4410731.7 5357924.1 1861592.8 1452094.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217013.2 1501236.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1462243.8 0 0 0 2423980.5 2409425.2 3323145.7 2521627.6 348.7249_25.8 - - - - - 348.7249 25.8 4 348.8006_33.2 1843343 0 0 0 0 1755676.8 2456379.5 0 0 0 2877160.5 0 0 0 0 0 0 1700038.4 0 1912757.9 1860641.6 0 0 0 2661543.5 0 0 3322659.3 2962096.1 2412688.9 0 2501075.9 0 0 0 0 0 2593110.1 0 0 0 0 0 0 0 0 2048603.4 0 0 0 0 0 0 0 2175978 2109817.6 1604022.1 2053243.9 2183305.2 2833625.8 2330690.2 3098606 3409103.5 1980025.6 2253274.1 2794630.8 2992077.4 2051882.1 2463147.3 2946710.3 2776240.1 2882101.1 2553442.3 2498092.1 0 0 1927960.1 2173226 2126508.5 2734649.8 2293561.9 3006286.4 2132360.7 1306811.6 0 1797077.3 1259496 2189962 2849422.7 2772246.6 0 0 3547372.7 2044180.4 1886650.4 0 2742083.7 0 0 0 0 0 0 0 2392167.9 0 1964694.3 1952902.3 2000402.4 2770499.8 0 0 3400869.8 0 3121224.9 1393950.8 1537311.4 0 2506552.8 2054277 0 0 0 0 2479862.7 0 2088726.2 0 0 0 2550542.3 0 0 0 2309297.4 0 0 0 2110040.1 0 0 0 2228752.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1284117.5 0 0 0 0 0 0 0 2574332.1 2542235.2 0 2349636.7 0 0 0 0 0 0 0 0 2215053.7 2074608.9 0 0 0 2458136.1 2852191.6 0 0 0 0 0 0 0 2180849.3 0 0 0 2574536.8 2667960.5 0 1733529.9 0 0 3043687.7 2046657.3 2405954.7 0 2218439.9 0 1456510.8 0 0 0 0 0 3083591.7 2709725.4 3188063.8 2461719.3 2631098.7 0 0 2659954.5 0 1858502.8 0 2390411.9 0 1141983.8 0 1815577.7 2461239.2 0 0 0 0 0 0 348.8006_33.2 - - - - - 348.8006 33.2 4 348.8107_24.6 1268937 406670.3 438615.4 548045.9 266401.6 981470.9 499682.8 599352.3 619044.4 0 566393.6 453179.1 373287.7 268126.4 1442002.6 338517.8 563337.8 0 815801.4 0 1179603.9 264560.7 262760.2 343673 0 367073.2 775255.3 0 3066970 488489.8 269911.6 1173046.2 0 332008.6 393012.5 970462.9 498958.4 265920.6 782414.2 502339.6 972152.1 647955 970525.3 1005550 688365.1 779649.2 0 0 400329.2 589521.6 315883.7 184368.4 1229934 614555 0 0 911449.6 0 0 0 0 0 0 211882.7 0 0 0 0 0 0 0 0 0 1932643.5 0 1250610.3 0 0 0 0 0 0 0 413633.8 210403.2 0 410952.4 0 0 0 1376977.9 398464.4 0 958631.6 0 1244158.4 0 510998.6 111361.7 281794.5 383515.9 197016.9 505164.8 1853114.6 0 674363 0 308133.2 1113119.6 2177822.7 1072456.4 415903 0 0 0 0 312971.1 384826.7 211526.5 1753200.8 382970.9 919396.8 511064.2 675710.7 682528.7 0 0 416086.8 468455.5 372154.5 1728821.6 575288.3 472435.6 1557692.2 0 534579.4 440315.1 0 280407.8 0 294998.2 799263 947577.3 629873.7 424648.8 0 272018.3 0 379430.3 101869.1 0 42589.2 2008581.3 810981.9 638945.2 527743.5 1126567.6 439587.2 735385 515271.9 0 89071.7 633826.8 855430.4 1524796.7 601399.6 858227.7 0 0 1095892.3 1114337.9 913714 0 201301.1 147836.7 646895.9 0 150778.9 0 0 1048231.7 223921.6 515456.7 172491.8 1114149.4 1094513.2 732449.2 796400.9 749453.2 1606030.3 672398.2 533275.2 280126 612980.7 362159.4 274096.1 507230.5 0 496949.8 267976.4 115317 177278.6 0 1038575 818007 270722.7 0 2080457.9 1205187.4 841737.8 1260339 534080.4 0 0 0 1427746.6 0 509980.6 0 760303.8 1145640.1 0 132581.8 192330.5 0 0 0 0 0 1453990.4 350066.3 0 345122.1 0 0 0 586565 0 440242.8 0 0 1066600.7 581695.4 188342.8 194636.8 317604.1 758179.3 348.8107_24.6 - - - - - 348.8107 24.6 4 348.8142_22.5 33214310.8 10071715.2 21849028.6 22986289.6 33165335.2 35001783.3 37122374.3 31154611 34526178.6 31663492 40321771.7 39267759.4 36914956.3 33490537.4 36641791.5 36866024.2 35268860 33398535.7 36983318.8 35163582 41476818.8 34321598.4 33269022.3 42012347.8 38483330.9 22187860.8 21704924.1 28714806.4 39005342.4 37497350.2 34828507.8 32095373.4 39461342.7 32333674 45738330.9 35410032.8 36973822.7 38242834.8 34804148.8 35247919.1 39665449.2 35167084.3 34842170.3 31001975.2 28251034.9 35753725.1 33739917.6 29975352.8 20757341.2 19774504.5 9491887.3 11087399.1 24374092.8 20324301.4 34266859.4 41281425.7 36120175.2 35665437.6 37688222.3 34618089.7 37363579.7 37792037.9 37164057.1 32271591.7 37123516.3 38975254.8 34991306.6 38534948.7 41685659.2 39107675.6 34589573.5 33868501.7 35262123.3 38498536.3 20581651.2 21249211.9 36919227.6 39479325.7 36012224.2 36818079.6 37190606.5 42185195.8 38749896.8 36907484.2 33675280.4 31655596.5 36264402.3 35234612.4 33711119.4 30547414.4 36802014.9 33379375.5 26169947.3 36988669.8 34206359.7 32978297.6 31972561.9 19313631.3 18587242.8 10018644 10073048.8 17491584.7 17975466.6 35080639.1 35331156.9 34986853.6 36266579.7 32846378.7 36049763.4 34707821.7 38993071.4 36021910.5 38693588.4 33964008.1 35725611.9 33322394.4 43807812.1 36676036.3 32496858.8 33183775.4 32307515.8 42278939.3 34200670.9 20616117.4 36631258.7 34931660.1 37978964.3 33204804.3 36479432.6 31399895.2 33615135.8 35197450.6 35555797.5 35879578.1 33932408.9 36168505.5 35127793 19506961.4 36318086.5 34334795.4 36068850.2 33408264.5 31223625.1 30663915 36975561.3 51353490.3 27465217.1 32270600.8 12374779.7 10794674.1 22455112 13917664.2 34266601 33206878.4 30381336 34137751.8 34002356 30358907.2 26712344.5 35780425.8 31666725.1 33482177 37174280.4 39922367.8 44319545.6 48626569.4 33435734.4 34367076.4 40325187.1 39664881.1 35004560.6 40014032.9 37617373.6 26145796.8 17184725.2 38741702 39362891.3 37611271.7 33203766 39036434.9 38457607.2 35085227.9 34308170.1 34902443.6 30824570.9 31684767.9 36553181.2 30013321.6 37256236.7 37468105.9 32758663.6 34777878.3 29968522.9 32236191.1 35535395 35275851.8 27872144.3 27140465.7 12065360.8 12542334.4 21601758.1 21722213.4 41501058.2 40065530.1 38633739.3 37451423.4 39067753.2 40731016.9 36913301.5 40350627.8 38155004.3 39614560.1 35619973.8 36550939.3 37799407 38369667.1 34420784.5 37545096 36592964.7 37471749.4 35010751.9 38520647.1 23109066.6 21541225 37623840.3 33395975.1 38388237.5 36451550.4 35990089.8 36931218.6 36874434.1 26728157 33896292.1 33485167.9 20042619.4 32708685.6 31841313.2 33194416.9 36980975.1 35660789.2 35458702.7 33002171.9 30282485.2 20279411 18937478.8 11966386 32418734.7 348.8142_22.5 C19149 TCA-ethadyl M-H Unique NA 348.8142 22.5 3 348.8757_18.4 102062.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34825.4 0 0 0 0 0 53179.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31384.9 0 54581.8 0 0 0 127417.5 22202.2 0 60953.1 0 0 0 0 0 0 0 0 60020.6 0 0 0 0 0 0 0 39817.8 0 0 0 0 62753.4 0 0 0 0 0 0 0 0 0 0 70768.5 0 0 0 0 0 0 0 0 0 0 0 0 0 38738.5 53015.1 9300.7 0 0 0 0 0 0 0 0 0 0 54209.8 0 0 78712.3 0 0 0 0 0 22366.6 0 0 45266.5 99053.8 0 0 0 0 14027.8 0 161937.7 48722.3 0 0 0 0 0 0 0 50294.8 0 202481.1 0 131334 64129.5 109003.5 74246.9 0 3301.1 0 58539.5 30329.6 0 0 81979.1 53046.1 101636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37030.3 152379 0 0 0 0 82439.2 0 0 0 0 333505.9 0 0 0 0 0 0 0 40659.1 0 28620.8 0 0 0 41430.8 0 66721 0 30239.7 0 37148.3 56479.2 0 0 29098.4 26114 0 31987.1 48874.3 33521 0 0 52088.2 0 217134.3 58702.9 44066 73873.2 81110.8 0 85146.4 67903.4 52979.9 0 0 0 51506.4 348.8757_18.4 - - - - - 348.8757 18.4 4 348.8922_146.1 512964.6 0 0 0 486834.7 587630.4 675839.5 744900.3 606090.2 378715.2 460699.3 797326.2 892383.9 662855.3 711812.2 823807.9 857214.9 643490.1 0 790083.8 812071.4 720744.2 508259.7 677639.3 626694.4 0 0 0 629022.6 594334.8 793795.7 755273 751575.2 662555.7 1200897.2 633233.6 568954.5 378752.5 550967 380409.2 368961.4 205815.7 305329.4 461268.7 353734.1 310208.8 306118 493667.1 0 0 0 0 0 0 304204.9 367561.1 557567.8 627528.5 532761.5 445363.4 561125 608540.2 129446.6 651621.1 531767.6 621587.1 0 785420.7 0 421093.4 367278 0 724033.3 500660.1 0 0 677626.7 0 592349 503653.8 642321.9 380616.8 240270.4 758203.4 754903.7 772324.5 874426.8 644983.8 446318.7 0 455480.8 515189.3 0 868914.4 538624.5 791335.8 386960.1 0 0 0 0 0 0 508768.2 577194.2 310449.7 582393.9 563701.2 331165.1 510832.3 487961.9 372426.7 437164.2 362152.8 423505.6 544812.7 614482.9 547505.9 593361.3 537031.4 483341.5 495395.3 564344.8 0 604907.7 0 1010234.1 646315 492952.5 611611.3 621674.9 630913.5 458014.2 564893.3 632391.9 491062.6 626631.4 1072934.3 554117.1 459565.6 628348.9 549374.1 574392.7 497540.5 433304.8 474303.2 0 0 0 0 0 0 308435.6 852576.2 1253991.9 780049.4 832316.3 794532 625269.5 610324.2 677906.1 662214 761914.5 625283.5 451154.7 866109.1 656989.4 426015.4 296797 711746.2 694610 694592.6 659175.6 0 0 533321.7 574257.6 511841.5 583513.1 456361.2 469018.5 564993.9 668156.6 535561.7 548710.9 152336.8 254503.2 515208.9 0 592993 639184.8 300788.5 474613.9 586971.2 457052.9 481853.7 0 0 0 0 0 0 826976.9 826992.4 744130.3 806918.7 722660.5 395993.1 352467.9 385061.8 401530 0 0 0 485185.8 316375 384900.8 513918.1 419403.7 341432.7 673930.3 596392 0 0 324314.5 659141.4 406347.9 584142.1 411642.2 415348.6 409342 0 182996 519690 1350830.8 863833.2 496952 638548.4 571915.9 756998.1 572997.5 700960 798051.8 0 0 0 430870.8 348.8922_146.1 C19025 Chlorfensulphide;Azosulfide M-H Unique NA 348.8922 146.1 3 348.8942_20.1 29392.6 9036961.6 3812005.4 3551180.9 350794.4 30058.4 6868.1 0 78592 848390.4 0 1131.2 12730017.7 18261.9 48148.4 31725.7 39956.2 11903688.4 87817.5 17863 2885.5 47496.6 62513.5 26414.7 6132 3897509.5 4793549.1 3582621.4 0 13290.1 53457.5 8409.7 45626.2 78976.1 5967.2 18524.6 139331.4 24073.1 18583.7 237362.7 0 178188.5 0 129076.1 636214.5 0 31157.4 471054.2 4651615.5 5640619.2 11980965.4 9305561.1 3631302.3 3786298 1896994.8 0 686601.5 152071.5 0 0 750292.6 0 0 5317.4 0 29138.4 0 1212951.2 0 0 32585.8 0 16832.1 0 3741368.2 14456210.2 2192961.2 0 0 343456.4 0 0 0 46438 0 172482.8 3625.4 58936.7 69868.8 406106.8 0 34718.5 3527545.7 312468.9 1079693.2 101158.4 0 5295317.6 5514689 12146379.9 6922699.3 3994707.3 3400622.6 663494.7 603702.6 152693.5 160047.6 11747617.1 192309.4 134385.3 125472.7 188501.8 108495.8 140801.6 525209.7 372573.3 286845.3 265826.7 283520.9 162066.3 140993.5 149858.6 10466679 3433416.4 98893.4 0 191255.2 185745.8 202842.1 196469.8 186429.9 224725.8 197176.9 161480.4 305349.5 224454.6 215169.8 310521.3 203678.1 202917 208422.3 189134.9 257873.1 203091 161306.1 168889.4 1753558.6 12553691.6 13070598.9 12891404.9 4181546.7 6311964.6 240227.3 391505.9 185661.2 214768.8 201861.6 215831.2 1181426 217170.3 305531.8 218399.2 246596.1 244432.9 230564.7 231258.9 228970.7 214288.9 163478.7 219975.1 253684 10775412.5 221983 3199562.7 4343432.8 226646.9 298014 177782.4 760371.7 879527.7 196584.6 207068.9 350267.2 174083.5 256008.5 168691.8 185100.4 206521.8 166781.3 310330.7 198080 194795.6 233425.8 343271.1 189287.8 188460 4260904.7 3522908.8 16400011.2 13860900.8 2574493.8 2793144.8 122647.5 47982.7 132012.8 132795.5 110813.3 50941 227917.4 11843844.7 105840.7 0 1028122.5 0 259765.8 69447.6 81061.6 72218.6 77614.4 59613.2 76526.5 68861.7 2741374.7 2295214.3 123616.1 153871.2 58800 173686 52555.8 127384.5 54844.5 443143.3 121728.6 67035.6 186789.3 90592.5 62917.6 99195.1 11220531 86263.8 95010.9 165089.4 261854.8 4402224 4684929 9886191.3 85711 348.8942_20.1 C19025 Chlorfensulphide;Azosulfide M-H Unique NA 348.8942 20.1 3 348.9083_48 952679.3 0 0 0 627721.6 1140886.8 886630.6 978793.9 725947.6 685776.2 761381.1 732480.4 927194.8 805367.4 826300 718481.8 839400.9 1162869.9 856420.9 748893.4 562836 827265.4 672933.3 1028532.1 831788.1 0 0 679688.6 1107509.3 839024 815082.2 769050 683261.4 619950.1 389548 927004 901076.5 1079168 656462.6 1114957.2 1427227.9 1033581.7 1245521.9 1245303.1 1184120.8 1369575.6 1376687.8 841357 0 0 0 0 0 27235.6 908839.4 1090481.6 1061047.9 990421.2 1078527.2 911266.6 908624.1 1105718.5 1021708.8 1341917.1 1137086.8 1407139.4 796042.3 811758.3 911524.6 1059804.4 980715.5 0 699176.3 931182.4 0 0 1083189.2 983773.4 959041.7 1113905.9 763599.9 1056719.9 1223536.5 768515.6 1009875.8 589748.2 669051.2 1150213 1050667.9 727063 788626.4 662048.2 245162.1 968853.1 928467.1 845069.3 705078.3 0 0 0 0 0 0 1022181 936238.5 642094.5 1176180.9 1003862.5 1547789.2 1088572.9 1193834.1 887843.9 1105876.1 930893.3 1137827.7 992841.7 839331.9 973395.3 800414.5 758153.7 913047.8 1256168 1124448.9 0 881806 0 482615.3 984306.2 716402.7 1014955.2 637884.5 767049.3 727253.2 719893.3 960588.5 812293 1025975.1 393063.2 1047940.9 1032480.7 761884.2 939362.3 838919.4 800386.2 791982.4 1063073 0 0 0 0 0 0 457543.9 933191.5 1085235.9 793428 943192.1 604188.1 345821.4 1177159 494002.4 524115.1 940019.1 1015270.2 817012.4 770423.5 986159.6 741175.6 739723.5 916158.5 931914.8 1397729.8 976281.9 0 0 1158441.6 1244425.4 1233969.4 1057438.4 997630.4 1102505 603555.6 943064.9 1233527.7 629307.2 1120161.3 1051179.4 769689.4 1017486.1 827195.9 656275.8 1041787.2 687734.4 697931.3 1049284.8 1028161.5 0 0 0 0 0 0 933896.2 810011.5 893865.4 894927.9 716806.2 1094285.9 1089318.4 837348.3 939911.2 993589.3 1135805.8 1078445.1 1028903.3 1050212 996858.7 891430.1 958728.2 998425.8 843842.4 861883.8 0 0 924067.6 878605.8 830601.6 862736.4 894538.9 891536.6 773804.5 558608.2 867681 873254.9 560407.3 789224.7 753703.3 838268.7 578718.8 791154.2 897643.2 823728.8 728639.8 0 0 0 2338774.5 348.9083_48 - - - - - 348.9083 48 4 348.9427_46.8 246551.4 0 0 61808.8 297721.4 0 380879.9 203926.4 0 287320.9 0 0 0 0 910208.2 281398.9 0 1218144.6 0 838306 986575.2 911142 610753.2 156601.1 1804811.1 1844481.6 0 0 1624936 0 0 856223.1 0 701330.3 456883.2 0 43992.9 1330361.3 0 0 0 0 492704 666772.1 274114.9 708247.3 1083470.3 0 0 0 7826634.8 4405287.1 0 25237.4 1101960.2 861080.4 0 810878 3516394.3 756750.6 1797425.4 0 846938.1 876159.5 1695113.6 660848.6 3147778.3 0 3862611.4 1222830.7 0 2305683.4 1287510.3 4876925.4 0 0 1554996.2 0 337946.6 1273912.9 0 69694.8 0 267538.1 776295.2 679026.2 302151.3 0 0 204675.7 982109.6 0 761986 1867812.2 223031.6 0 410784.2 0 0 0 707218.2 408958.1 366203.8 1431942.9 542754.8 568845.3 0 744354.7 683886 592924.7 738514.7 0 877798.7 0 0 941852.4 541016.9 0 662450.6 1048919.3 0 0 444237.9 2260591.5 0 0 496593.7 411516.2 0 490747.1 0 0 0 0 0 0 0 0 668687 0 525899.3 686315 0 0 555117.2 536767.5 0 0 8586039.4 0 0 2405236.4 0 0 420105.5 533806.2 0 899101.1 512442.4 1507400.8 570699.5 0 0 1686061.4 0 177920.2 398643.8 0 0 0 2000480.5 79728.5 0 0 3208570.5 424934.8 136284.5 1312467.2 1940142.9 0 0 131426.7 0 271193.1 0 0 2345556.1 143622.7 0 2416502.9 0 0 0 0 527535.9 0 0 177383 0 0 0 0 0 0 540603.9 882417.2 1420522.7 0 2191546.5 0 2156998 890838.9 752621 2746054.2 1515367.5 670797.5 1282905.3 861128.8 766530.8 0 0 956747.2 0 0 0 1801150.4 0 1376175 343462.3 0 275232.6 0 0 306586.3 0 0 0 0 0 0 81142.2 371144.5 0 3724139.8 0 0 459258.4 348.9427_46.8 - - - - - 348.9427 46.8 4 348.9763_47.8 0 0 690338.2 879676.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910039.8 1000391.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888274.3 970350 0 0 4947746.5 4720877.3 306272.8 0 0 273398.3 82653.4 0 0 0 185623.1 0 0 0 0 0 0 0 0 0 0 70676.2 1390113.1 2621876.2 255542.2 1320282.9 504646.7 121087.9 27769.3 791810.4 0 0 0 0 0 0 233366.6 0 0 0 0 0 0 0 0 728767.3 767862.6 0 0 1296349.5 1409767.5 92147 0 0 0 0 0 371911.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1121198.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1464611.4 1173021.7 0 0 632889.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 831056.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896147.9 759138.5 0 0 1085409.5 951898 0 0 0 0 0 0 287603.7 0 0 0 0 72350.9 0 0 0 0 0 0 0 0 1382999.3 1557276.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598756 0 0 348.9763_47.8 C19600 Calcium salicylate M+Cl Unique NA 348.9763 47.8 4 348.9974_25.4 7874339.3 14011923.6 14774496.9 14330963.7 5043146.6 1834187 3040189.2 2433345.9 3662533.2 3080457.5 4731599.2 2771317.4 3074181.2 2989630.6 4689166.1 1900276.1 2822718.6 6738274.8 1999880 2224342.6 4030401.6 2094793 2091957.7 3399465.8 2320122.5 11347102.6 13101543.5 2673921.7 2479776.7 3399570 2763736.5 2772029.9 3858168.9 2230776.5 1973223.8 1481308.7 1848323.4 1956747.3 1968546.7 3221033.1 3907080.8 1492930.2 2320349.6 3432077.7 3870502.2 3960184.4 4816907.8 5987788.4 10341802.8 12277935.1 13670987.3 12146552.3 6493589.8 9536520.5 9819279.7 1895397.8 2535542.2 2287117.9 3496580.7 2346443.4 2877609.4 3309354.7 2911256.5 12004697 2380481.7 3018136.7 5315797.2 2690548.8 4120612.9 2742692.2 3051519.7 10613778.4 2353029.8 2703498 13066502 10732567 3267862.6 3139166.3 2339648.9 2481582.1 3443275.9 2410519.6 3802864.3 3286728.5 2821469.3 4546751.7 1886645.8 2076858 2244930.6 1882434.2 3072586.7 2525552.2 1745959.2 2028724 2984275.5 2290457.9 2022412.7 14216307.9 14640039.8 13078884.9 13439249.9 13680285.8 16996518.3 4178930.8 3668484.5 2729448.2 5654415 3291922.8 7300121.6 5025995.6 2522493.4 2809313.8 2087339.4 2258107.5 3128670.5 3731321.5 3314468.5 3451050.6 1889192.6 3310975.7 2391517.4 2618442.2 2112153.6 13572901.7 2761657.6 2947254.6 1655124.9 2497799.8 2398214.4 3205130.7 2103681.7 5735837.2 3238029.1 2175081.7 2785765.9 2570473.2 5850545.6 4059941.7 1667134.7 7499710.4 4335494.5 3233139.3 3435981.4 3015579.1 3078226 3014117.3 12747950.2 13452136 9969819.2 13357558.2 15715364.2 13411780.4 1185111.9 3500754.5 4809721.9 4269798.2 4003995.1 2621170.6 3200292.4 2620902.1 1738144.2 4745471 3045989.9 4206104.9 2564610.1 2541971.5 2837104.8 4039947.2 2257407.4 4366634.9 3444063.9 2520217.9 3304125.2 11877537.8 12907559.1 2980529.7 3399063.6 2379126 3363295.5 3472844.5 3547613.7 2302507.3 2860395.2 5525838.7 3035267.5 2498474.4 3340717.9 2936515.1 3284008.3 3603194.3 3640499.7 3201351.5 2723243.7 2167054.8 1569132.9 1652830.2 14859531.3 12490977.1 10601052.3 12771335.6 11251964.6 12496322.8 4670116 0 3655678.1 4105946.1 2741507.2 3588819 3196309.2 5907766.1 3108870.8 3022878 4968849.1 4073663.6 3201594.1 2437382.3 1557537.8 2096594.8 3111194.6 2424657.9 2503208.9 2625296.2 13230991 13515292 3351549.5 2249033.6 2049129.2 2255767.1 3497669.9 2261348.8 3814348.3 2356636.1 3303023.5 3464527.9 1292206.9 2535398.1 5511371.9 3774301.5 3070485.2 1995116.4 1980468.1 2101335.3 4322605.4 11987060.9 14213338 13235977.4 6204212.7 348.9974_25.4 - - - - - 348.9974 25.4 4 349.0242_25.4 0 0 0 0 5037289.2 2694493.5 3777937 2037123.4 1754309.5 1701801.1 3864953.6 1582887.9 2685541.2 4078081 2970422.9 4641073.6 2908027.7 5229574.4 4087529.8 3071050.8 1300643.5 1958058.9 3854268.8 4973167.3 1977899.8 0 0 1623948.6 3073491.1 0 3824475.8 6606477.9 0 1799043.4 3572438.4 9316394.4 5265500.6 1162211.3 5469777.4 8551018.7 0 2183185.7 1833341.8 2415586.7 1673197.5 1775236.4 3922928.9 0 0 0 0 424614.9 930152.1 2080285.8 4137072.7 2309001.8 3790394.4 3218918.2 4138540 1416245.5 2478603.9 0 3631827.8 5199429.2 2289093.3 6638750.8 3047488 2448786.2 0 4717461.1 0 0 4435344.2 8987900.7 1158043.2 1714292 1234463.6 2816045.1 2879630.1 3011678.2 3361288.6 2629051.1 2141801.4 0 4771645.6 3391526.6 3257777.1 7999562.2 3657441 1381082.3 4060325.7 5880963.7 1929805.3 5979674.8 5592021.5 1696700.3 4094008.1 4537932.5 1476492.2 0 0 0 4694688.7 5271357.4 1544936.1 4133915.1 4147060.4 2075320.3 1766252.5 2171261.6 2960974.4 4570066.3 3848235.7 1939961.2 1380774 4233891.2 0 0 6365991.6 2455700.8 929941.6 0 2769788 0 6223538 6166524.3 5650159.9 3218448.6 4075823.7 4734714.4 1529150.7 0 6700319.3 2657201.4 4239403.6 1781714.7 1855583.1 0 1863089.1 8538354.5 0 2999509.3 0 1707812.3 2570930.1 3402067 0 0 0 0 0 0 2674588.2 2764110.3 0 341074.7 3730685.9 2166020.8 0 4260995.1 1926972.4 6844908.8 0 0 0 0 3284401.6 2039272.1 5941396.4 1189895.6 0 4548692.7 0 0 0 0 0 2013737.7 0 3656791.7 0 752678 5952956.8 0 0 0 0 2047343.8 0 0 7067621.6 0 0 4666763.9 2486094.5 4993494.4 0 0 0 0 0 0 0 1612940.1 4810558.2 0 2475644.9 2224893.8 2363300.2 0 6074087.1 3134073.8 1932875.4 0 2847822.6 2893223.9 1328418.5 6797608.3 4045339 4242731.8 1735227.9 2492595.5 1441272.5 0 6422674 2550249 4151143.5 4929120.1 3066370.5 3415242.8 0 2963468.1 5102208.1 0 0 3201952.7 6005025.8 3353028.9 0 1121087.1 902504.7 3405091.8 5021528.1 0 0 0 8031619.2 349.0242_25.4 C19371 CI Acid Orange 20;CI Acid Orange 20 M-H Unique NA 349.0242 25.4 3 349.0421_33.3 0 55134910.1 69918368.2 72065538.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72156021.1 80242598.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52786332.5 57692451.7 65550809.2 67448930.9 88116970.5 76100877.5 19870150.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70750067.8 76382503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70978090.9 71276339.5 69671024.1 66082522.1 67344134.3 69271828.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66454972.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82977343.6 100634891.9 78611009.5 66486602.9 74279959.5 33511318.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82146512.9 48363385.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81540806.8 78492791.9 73362159.4 61303827.5 81814294.3 85180730.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76999152 85397651.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57684421 61626820.1 54579324.3 0 349.0421_33.3 C08429 Clitidine 5-phosphate;14-Dihydro-4-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-3-pyridinecarboxylic acid M-H Unique NA 349.0421 33.3 2 349.0549_193.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179491.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127596.9 149798.9 0 0 0 0 0 213134.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74677.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178806.5 0 0 284538 128881.3 0 0 0 0 0 0 0 0 0 254816.2 0 0 0 157100.8 0 0 0 0 0 0 0 0 0 0 90068.3 0 0 0 20633.1 127204.5 0 189211.9 0 0 0 103491.5 106515.7 0 0 94829.9 143687 211598.8 0 0 0 454608.5 0 126914.9 0 92026.9 69578.2 100657.1 0 0 184600.7 62765.3 0 0 0 0 0 26793.7 567167.8 180913 1412873.1 0 0 0 0 0 0 0 277865.7 101902.3 798990.4 54929.3 18937.8 163583.1 68299.4 580872.4 0 0 0 0 562029.6 0 0 241454.7 0 76112.2 55259.4 0 1595860.5 0 0 0 0 0 0 0 85574.9 0 0 0 46843.8 0 0 0 0 110713.7 0 0 37918.8 0 0 0 0 269241.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686791.5 0 0 0 0 46842.9 0 0 588866.2 0 1188609 0 42916.6 180649.8 0 729.6 0 210252.9 0 0 0 0 0 0 0 0 0 349.0549_193.7 C00130;C00130 Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate M+Na-2H;M+Na-2H Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N 349.0549 193.7 1;1 349.0608_53.2 0 0 0 0 0 1950459.8 0 0 0 0 820414.9 1071497.2 0 0 0 0 0 0 0 2212991.7 2569396.7 0 0 0 0 0 0 30885.5 909181.7 3366598.4 0 0 12156.2 0 45067.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3070122.1 1846200.2 2554731.6 0 0 1107371.7 2221143.5 0 926681.8 2053224.3 0 0 0 2086860.5 1415196.1 2893508.2 0 0 1025742.2 0 0 0 0 618325.4 0 0 2822408.1 0 0 0 0 0 0 0 2689776.7 0 0 581756.7 0 0 0 0 0 0 0 0 3418279.4 0 0 0 0 0 0 0 0 596693 0 0 1685887.5 383731.1 0 546893.6 0 0 0 391554.5 694627.4 0 0 0 407895.7 0 0 496923 1079761.5 0 0 0 0 0 399153.2 0 0 0 387692.8 3394868.5 0 0 0 489126.8 0 0 0 496297.3 0 0 0 0 0 0 0 1433649.2 0 729523.6 0 0 0 819414.4 0 0 0 0 0 515164.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216760.2 2243069 973463.2 2222717.4 0 0 0 0 1493413.9 3742227.7 2107328.6 0 0 1115230.7 0 0 0 0 0 0 1442096.1 1381559.6 0 0 0 0 0 0 0 0 0 0 2119870.7 0 0 0 0 0 0 0 0 349.0608_53.2 C18895 Sulfometuron M-H Unique NA 349.0608 53.2 3 349.0959_98.7 0 772519.7 2185834.4 2090975.4 0 0 0 0 0 0 5249647.9 0 0 0 0 0 0 0 276129.1 0 0 0 0 0 0 2413710.4 2491329.2 4427347.6 0 4337416.8 0 0 2440109.2 0 2043255.7 1921825.7 685733.9 0 0 0 0 0 634417.9 0 0 0 0 0 2938988.1 2788188.3 2309380.1 2786323.5 3740211.7 3655645.2 0 0 0 0 0 0 0 1679966.4 0 0 0 1322235.6 0 394194.2 0 0 1077056 721828.5 0 0 4295508.5 4253021.6 10443.3 0 0 0 1986406.3 0 0 0 0 0 0 0 0 601808.8 0 1209349.6 1061222.9 0 0 0 0 3324049.9 3263458.8 3323739 2542825.8 2882347.8 2800965.4 0 0 0 975188.8 0 0 0 1927079.8 0 1533415.1 0 1037263.1 0 3291489.3 4171559.7 0 0 1572740.6 5878607.3 0 2857067.5 0 0 1851067.1 0 346112.9 0 0 3528257.2 1313955.9 176814.1 0 3873831.8 89550.4 0 0 0 565754.7 0 2754384.3 321195.9 694785.4 0 3997737.1 3933123.8 2976942.9 2107795.6 2029533.4 1923660.8 1450676 2828983.4 1641970.9 0 0 1311067.9 2131482.7 0 0 0 1432868.5 0 5140431.5 2611618.6 0 0 2451984.3 0 0 0 744676.5 2211411.2 2125512.8 8149645.9 1353904.2 0 0 0 828243.3 1230070.2 0 1399646.3 0 0 0 0 0 0 645990.4 0 0 0 0 709335.9 3530037.2 3405151 2266119.4 2240143.9 2177246.1 2493754.6 0 0 0 0 0 0 0 3051626.3 0 0 0 0 0 0 0 0 0 0 0 0 2937438.2 2882957.4 0 0 3321482.9 0 0 0 0 4117643.8 0 0 0 0 0 0 1828890 0 0 0 0 2166751.8 2292085.7 2511701.3 0 349.0959_98.7 C11268;C19590 Biapenem;6-23-Dihydroxy-1-(hydroxymethyl)propyl-12-dihydro-7-hydroxy-9-methoxy-cyclopentac1benzopyran-34-dione M-H;M-H Multiple NA;NA 349.0959 98.7 2;2 349.1115_19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642307.9 0 0 0 0 0 0 870909.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742464.1 0 0 0 0 0 316193.6 0 0 0 0 0 0 0 0 0 395526.5 0 0 309826.8 434775.9 0 0 0 0 0 0 0 337536 359586.4 0 351694.6 382632.3 315228.2 0 318370.9 0 0 0 0 0 0 0 414902.4 448142.2 385154.7 0 451261.4 580215.2 423092.1 0 383431.5 581778.8 403666.6 0 334194.3 252642.7 0 0 370824.7 347281.4 0 0 0 0 559455.7 371224.4 319982.7 0 367686.2 340507.4 539093.3 444773 374329.1 305419.3 368801.6 0 422060.5 923760.1 516987.9 358971.7 621381 448550.8 460248.5 751250.5 0 0 0 0 0 0 352560 0 0 0 0 0 336103.9 0 0 374637.4 799734.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407752.5 0 563573.3 0 621018.7 0 353877.5 0 0 405790.1 0 463365.3 0 0 0 370757.7 414679 0 0 0 0 0 0 0 0 0 0 0 0 351371.5 340057.8 0 0 0 551504 0 0 0 435795.7 460664.5 0 0 0 0 448333.6 0 0 377789.3 474806.9 391870.3 464354.7 441950.1 0 449042.5 373901.7 1196576.5 351335 0 460394.9 443559.8 0 328855.4 528382.6 432639.6 487007.5 409371.2 0 373191.7 0 632003.7 349.1115_19 C02538;C18884 Estrone 3-sulfate;Prodiamine M-H;M-H Multiple InChIKey=JKKFKPJIXZFSSB-CBZIJGRNSA-N;NA 349.1115 19 3;3 349.1196_236.6 697711.8 1110158.6 991175.4 937357 463017.5 283214.8 0 0 0 1172925.2 369628 171604.6 80891 0 0 0 420293.5 628152.4 727123 0 1076885.8 0 0 688904.2 362430.3 1156130.4 883701 177578.5 148684.8 356729.6 375764.1 1057197.7 306880.3 318948.4 352063 219926.1 646648.2 353540.4 43767.9 444688.4 0 488153.5 495744 0 1010176.3 0 440495.3 219595.1 838762.2 1646356.2 1176577.5 1156099.3 1257981.8 1203624.4 456596.9 183539.4 462224.2 455136.9 0 438689.1 281951 235582.8 400423.2 0 296542.8 622480.4 562021.2 240054.6 0 0 228990.9 296276.7 0 0 1142530 1144641.6 0 0 0 408938.4 182382.2 0 0 0 0 0 390218.3 0 0 0 238870.4 0 229786.6 0 0 384259.1 0 995163.3 1196047.6 1120389.3 994596.1 1112743.8 956315.4 275058 0 0 292539.1 644566.9 0 1245354.8 153308 0 482506.2 0 465537.9 0 327982.2 343673 0 0 60218.3 439902.5 0 1247493.4 633661.7 0 177944.1 0 0 415476.7 0 421187.4 0 281981.3 0 157860.1 0 0 0 0 0 810422.8 0 0 385644.6 139075.5 1166856.5 909701 1077952.1 952151.6 813951.7 833346.7 0 271001.1 0 0 0 0 1516091.5 0 221431.6 275373.6 0 0 502100.7 0 0 0 210741 0 0 0 0 884856.5 764248 225841.2 0 0 0 0 0 133639.1 0 258399.9 0 333812.8 357096.2 0 0 0 0 0 0 0 0 0 1232654.4 980511.7 504665.4 689738.2 552595.5 738104.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734830.6 0 0 0 356651.2 0 727366.8 674358.9 0 0 427787.6 0 0 0 695509.5 45952.3 0 212186.5 0 0 0 0 123481.1 0 0 0 0 663274.3 621815.7 667451 0 349.1196_236.6 C19919 Safranin;CI Basic Red 2 M-H Unique NA 349.1196 236.6 3 349.1301_150.1 0 901874.2 353824.9 133146.8 351782.9 0 0 0 0 410119.6 7270.6 243499.1 0 445742.9 215719.8 0 0 575734.9 0 0 688905.5 310506.7 0 627656.4 673821.5 1080304.9 0 1921906.6 541442.9 112567.8 0 0 0 254186.9 0 26363.8 677025.2 186037 0 0 0 0 419400.3 0 0 0 0 0 0 0 49782.1 100332.3 171988.6 176247.4 0 185019.7 0 353561.7 0 0 278651.4 286057.8 0 3550871.2 185717.8 0 189207.9 0 0 171370.1 372314.5 0 470025.2 0 143296.2 154940.6 0 321470.3 0 434738.6 154473.5 319836.2 0 209002.7 170498.3 0 0 0 0 100307.5 203662.8 187621.2 112363.7 0 0 0 478628.8 140722.8 98856.8 138075.5 0 420565.3 192400.6 0 315408.1 0 1648380.7 0 0 0 118083.8 0 0 0 0 0 0 0 0 0 0 0 0 192245.3 0 0 393901.8 0 0 0 0 0 0 34795 0 179768.5 1307544.7 167761.9 0 0 34831.9 388400.8 223928.5 6753.3 0 0 0 1291300.7 3157.2 0 0 0 0 0 0 334831.9 0 0 0 0 0 0 0 401009.3 119752.1 0 0 0 0 0 224891.3 476826.5 0 0 0 207008.3 306134.1 0 0 134400 0 167509.9 0 541140.5 313206 0 0 581907.1 0 0 0 0 55727.1 0 0 0 0 0 0 366332.1 0 0 0 175915.1 0 0 0 0 0 0 165654.1 0 613038.6 0 0 0 0 0 0 0 226333.3 0 136400.4 0 0 0 455102.9 171770.6 0 0 0 0 0 0 0 0 382349.7 0 203980.3 0 0 0 0 0 0 0 0 349.1301_150.1 C09438 Fagaronine M-H Unique NA 349.1301 150.1 3 349.1477_118 0 0 325524.3 402083.5 255886.3 0 392637 0 0 0 542479.2 262309.7 0 547672.5 701126.2 466354.7 303579.6 498686.7 542089.8 0 0 1180211.3 0 371945 0 298833.5 231488.8 336636.8 918381.2 524016.5 0 0 485883.7 0 1503508 415912.9 214965.1 0 1075289.1 0 131776.7 0 591976.3 0 0 0 510105.7 886524.9 177576.9 179227.5 272775.3 157521.5 288746.3 334529.6 0 433123.9 0 518948 357682.7 0 261004.2 331939.4 0 469060.2 483343.5 0 507995.6 381516.9 0 0 370500.3 1414651 600000.3 0 0 506514.3 1116364.5 263068 0 308340.7 1095273.4 0 0 122624.4 0 0 0 0 0 0 0 1035928.6 0 0 0 0 0 381054.6 345910.4 282687.8 225679.3 320769.8 366594.8 0 0 0 110554 0 693497 0 0 0 0 0 1175330.7 0 0 332962.3 0 0 118883.2 352437.5 526951.1 465060.4 0 0 0 0 947616.9 0 0 0 0 909739.2 0 759812.5 206259.9 0 0 0 0 0 90832.4 691176.5 705684.9 0 488826.6 0 253302.2 306806.5 0 398491.5 0 256669.4 0 345679.1 0 0 0 0 0 270172.8 0 0 424007 0 0 0 255835.6 0 0 0 0 361819.9 0 1165052 0 0 0 0 0 0 0 1497589 0 0 0 0 0 0 276577.4 0 549775.3 0 0 624180.4 433628.8 432544.3 0 0 0 236336.2 354865.4 702570 867141.8 589740.2 0 0 0 0 534773 516471.2 0 641389.3 0 0 0 0 0 659294.6 0 0 277118 262510.1 848237.2 0 366104.9 0 0 0 0 461187 162584.3 0 0 0 127889.3 1237110.8 673276.1 0 0 0 0 0 0 0 0 349.1477_118 C18602 Propargite;BPPS M-H Unique NA 349.1477 118 3 349.166_109.2 0 758563.7 237223.9 256305.5 0 239071.7 0 0 200648 0 365247.8 194084.1 0 0 0 53827.5 0 0 629300.7 0 0 422503.7 0 656611.5 0 310511.9 258632.7 597062.2 178212.5 318128.6 0 0 423802.1 85196.1 0 410808.4 952302.7 201992.3 0 0 530185.3 223057.4 0 0 0 0 113108.1 0 304037.5 221987.3 487709 407619.9 197492.1 0 0 0 0 0 0 0 229047.1 321747.8 0 122507.6 0 730403.6 0 189951.6 0 0 288881.1 0 160613.6 0 0 0 127660.9 230887 0 0 456876.7 0 0 99145.4 441629.2 0 353824.8 0 0 1163484.3 0 431184.3 0 139563.5 0 0 0 398968.5 388334 351833.8 150986.9 264088.9 184471.1 413314.9 0 0 707777.8 0 0 0 452687.3 0 882604.8 572427.3 0 0 477897.5 206929.7 0 0 194578.6 296559.5 258871.6 0 0 129656.1 426133.2 0 82804.7 0 535748.4 644679.3 793058.1 0 0 199502.9 384573.2 0 0 0 1088776 177073.9 102255.7 427840.8 567846.7 309939 201288.4 285262 156266.3 188194.2 0 0 512803.5 164939.1 1258501.5 0 0 752237.8 439066.8 0 256842.7 226985.4 0 283219.1 255392.3 0 526254.8 0 188437.4 0 290929.5 158398.3 253166.9 50164 185612.4 170525.6 0 327020.6 0 784018.3 184837.1 784054.2 0 0 0 0 527029.8 0 416972.3 0 182300.6 200472.6 493404.9 546641 597576.5 410066 296001.8 161542.8 108759.1 246389.6 503901.5 0 0 0 0 510955.5 274514 0 493096.7 803300.6 47579.1 101220.5 292459.8 0 0 0 0 657912.3 0 0 0 0 66067.4 172332.6 0 0 135413.7 35732.7 572587.7 316753.4 410644.5 371466.3 323431.8 490221.6 0 0 488862 0 1004118.5 0 329033.7 0 0 339906.3 360238.8 494128.1 0 349.166_109.2 C09290;C09297 Alatolide;Arctiopicrin M-H;M-H Multiple NA;NA 349.166 109.2 3;3 349.167_36.9 0 0 0 0 393585.5 1532619.3 0 0 1398139.7 0 287334.3 3989001.5 0 0 0 1007640.2 0 0 27575.5 0 0 3035871.4 0 906584.3 0 0 0 0 2977238.8 343649.8 0 0 28935.7 0 0 27532.6 970660.8 0 0 0 1276624.7 3658386.4 0 0 0 1165357 1952037.7 0 0 0 0 153652.8 0 0 0 0 0 0 0 0 1095182.4 704967.4 0 0 0 0 0 768592.7 0 0 330602.4 0 2059079.6 2151390.2 0 0 1560496.2 2593342.9 0 0 755674.3 0 0 148127.3 4675315.7 0 0 0 0 278774.8 0 156404.9 0 1690543.6 0 0 1851082.7 0 0 147731.9 3659034.5 0 0 0 0 0 173298.9 0 0 0 0 0 0 0 0 0 0 721613.5 0 0 156896.7 165004.6 0 0 2393363.1 0 1129864.9 0 152896.2 0 0 1972002.6 0 0 0 1846532.2 824245.7 0 0 0 0 0 306619.8 0 183484.7 2759878 1113543.3 0 0 0 0 0 0 1146216.1 1720351.1 0 0 0 0 0 0 780269.3 0 0 0 0 773081.9 0 896818.4 0 0 0 0 816757.4 0 3522178.3 0 0 0 0 0 0 0 0 0 0 1301768.4 0 0 0 855551.8 0 772294.1 0 0 771515.1 1113120.4 1875576.1 797503.2 0 0 0 0 0 0 0 0 0 0 0 2652980.8 2175042.6 2231335.7 0 0 0 0 0 651808.6 0 0 0 0 0 0 0 494693.8 268738.1 0 2952652.4 0 2523103.8 741473.2 0 0 0 2005619.7 0 0 0 0 0 0 0 0 0 0 349.167_36.9 C09290;C09297 Alatolide;Arctiopicrin M-H;M-H Multiple NA;NA 349.167 36.9 3;3 349.1691_219.8 0 0 0 0 0 122044 0 0 1259243.9 0 0 244546.6 0 0 452400.9 1350617.8 0 0 0 1069068.9 0 1164927.7 269940 0 405852.6 0 0 0 807465.5 0 0 0 1636950.6 544007.3 0 1638523.5 0 296259.3 0 0 928438.4 204943.6 1006792.7 0 900283.3 0 374232.8 125708.4 0 0 276721.4 0 0 0 0 0 0 0 0 0 116725 395552 0 742663.6 0 0 0 1103270.2 0 1413018.8 292333.5 232025.5 595574.4 0 0 0 438166.2 532040.1 324220.7 605885.8 0 0 1688566.3 605743.4 0 0 0 911965.9 0 501409.3 0 0 0 252597.5 0 0 1645831.6 0 0 0 0 0 0 0 897283 0 1673572.9 0 1016024.4 356223.7 0 1213759.3 0 0 366999.1 0 0 0 318824.5 0 0 345139.2 368427.6 0 0 0 157485.6 0 297400.4 0 0 584308.1 1715480.1 1332364 0 589906 950129.6 0 0 0 0 0 336744.6 1053482.7 364265.9 0 241521.5 0 0 0 0 0 0 900093.4 0 386346.5 0 0 735416.3 0 1017501.3 273997.9 758245.2 469957.4 773612.3 0 72813.2 0 948391.3 0 337229.6 0 932487 182698.5 0 264043.7 768273.7 0 0 0 1625833.2 1154291.6 592405.9 0 874173.2 0 2419078.7 745463.1 0 358261.9 900892.6 0 0 0 603802.7 0 280613 376140.3 401919.1 193156.3 0 0 0 0 0 379019.5 0 0 0 234834.9 1168219.6 784170.2 407979.9 0 0 392433.3 0 893143.2 774034.2 0 0 0 494187.6 400091.1 0 298416.6 567850.3 1817638.4 0 0 0 893943.8 0 294850.2 0 0 731240.9 0 1104529.4 0 1692440.9 622559.4 935776.1 195424.3 0 0 754767.3 349.1691_219.8 C09290;C09297 Alatolide;Arctiopicrin M-H;M-H Multiple NA;NA 349.1691 219.8 3;3 349.2046_227.6 31302458.9 12242716.9 14603451.3 13451383.6 25315490.6 12421210.9 7297476 7502937 12881085.7 40762167.9 17827522.9 10013370 22219864.5 11195104.4 16548991.3 20586207.6 15192687.6 32965058.9 22165989.1 47465692.9 66597895.4 18829094.2 10136193.6 15391236.5 28557509.5 18183280.2 17153383.2 17763069.8 23967182.1 25677200.7 29298663.1 16094767.6 40718811.1 37056484.9 10540736.1 23439156.6 29392042.2 25563741.5 6305514.8 32533664.8 4418923.5 19605329.3 47355222.9 34380608.7 30743865.2 10334169.4 43291138.9 10208571.5 19666169.8 19442840.5 14590363.7 9636787.1 19257455.6 17440748 9471061.7 18605518.4 44927760.2 38682578.7 15317369.7 24676577 24375113.6 24822176.4 12620602.3 11940504.6 17642602.7 38436437.9 4097878.1 12101449.6 19369342 46915596.1 20138349.2 45844907.9 10415084.1 36400236.9 20250787.8 19611029.9 13588951.7 11771620.8 32603331.1 46939501 23700747.5 22404005.8 26132723.7 13513689.4 16940469 3899771.8 24526821.3 6111943.8 17783805.3 30697855.4 7162038.9 22638206.9 22586465.4 20939443.6 26139078.7 23269188.3 66379933.9 20558009.8 20849655.8 15733742.3 11059597.5 17195402.4 16900567.7 9869455.2 64726650.7 25857673.2 27296894.8 23301614.8 52268626.9 45929228.9 10680594.5 15399660.3 22884594.4 16794041.2 50129986.1 13504939.8 31925158.8 18360586.5 31468403.1 24867023.5 5520195.2 28313265.9 28117293.6 18124762.2 40806207.7 39101146.1 17536525.5 14199624.5 24752019.3 23830861.1 8244923.9 50840373.9 33750958.8 23982902 16627163.2 16695887.6 20680743.5 10868596.8 25191147.8 40318112.2 10663110.9 25851392.2 6625853.5 7740286.1 17078553.4 25436969.7 18634229.3 18861139.1 11871275.7 10546891.1 18576525.8 18745735.4 9410087 7628426 29988899.8 11554860.3 34696290.5 26495675.1 24330420.7 40978952.9 14332424.4 8246255.2 22911691.5 38765049.2 20146526.4 27848849.7 46607571.5 44487229.3 14585700 22285002.6 30685648.3 5179972.2 12281167.6 20050196.4 21796168.8 6765816.1 58351386 18025309.4 45102276.9 16461322 26205093.1 12868843.5 19543245.6 35771049 41281452.6 20775373.7 15732052.8 9825263 9310530.9 21018250.7 1923516.4 17343523.6 27302126.6 44672916.4 41997941.9 10661961.8 25238520.3 16070257.2 8435894.8 13477481 14604738.2 15533743.7 17516136 34405946.8 10401500.2 12509142.2 36101665 12301772.3 9366023.6 43960593.9 15434610.2 19376287.4 26838256.3 13663741.3 33008868 23766746.5 55449168.2 24516086.8 20298381.9 22125629.9 36584153.2 37723479.6 14969613.2 14734211.4 34466179.8 22749735.8 16253629 13355596.8 49881518.9 8543961.2 47076048.6 19060755.9 15940790.2 30416640.4 2621674.8 32786209 181277.3 27638263.2 41966704.2 33657993 540605.7 40219586.6 14818718.3 17683240.6 18111831.9 7732001.6 21165452.5 349.2046_227.6 C04707;C04758;C04835;C06439;C13802;C18171;C18176;C18848;C20214 (5Z13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprosta-13-enoate;(5Z13E)-9alpha-Hydroxy-1115-dioxoprosta-513-dienoate;15-Dehydro-prostaglandin D2;(5Z13E)-69alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-513-dienoate;Prostaglandin E3;Prostaglandin D3;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 349.2046 227.6 2;2;2;2;2;2;2;2;2 349.2372_249.1 137290484 222816741.8 218997736.6 207875882.9 86808405.4 84492682.6 27132429.4 83690044.4 83099151.7 181348823.4 53055027.8 76560976.8 78182317.2 64795167.3 85036562.6 102955513.1 103214603 112367140.7 69672690.6 133852252.9 165701530.3 45553914.1 37561434.9 130782568.8 116252856.7 235317658.2 221360483.2 68146055.9 92958359 147428520.1 143940786.5 111603200.1 113363824.1 120933880.2 81210589.8 111830717.3 195136644 105856197.7 43252271.3 106918219.3 9675342.4 113232965.4 171099349 118273506.2 135063534.1 71097603 147153614.4 69417296.2 220799996.9 218619478.8 209776428.2 244562486.6 244150534.6 247948547.6 130251716.1 87738813.1 146177457.5 138170083 92126771 59242844.3 90120198.6 132547478 75990332.7 104312317.5 92960825.9 118998743.1 51078551.9 102628229.2 119140565.8 135220277.6 102072683.5 104685121.8 88017893.3 105059843.8 238396105.6 239983347.9 36678922.9 78106028.5 93709168 146084270.5 74831098.2 92189676.2 138594497.6 72334072.9 76279959.5 45440660.1 104309647.2 70577767.1 79462891.4 106396926.5 53613936.3 80925254.9 50638404.9 66203650.2 106093950.1 117693880.2 188485087.9 209714078.4 207219885.7 218905587.6 186152909.3 207817927.2 202022679.8 77530309.2 143113886.5 102372362.3 136054408.1 127174748.2 133123553.3 168077359.5 77005842.5 88046573.6 139296557.2 92807314.3 170897421 53305748.1 197071536.4 100748047.1 143108904.2 92872505.8 34816214.5 181472946.1 89916556.3 212557033.8 96030082.7 163499615.7 70434229.2 42177014.7 117568207.7 117897739.9 38238239.4 177765840.1 165783752.2 136162852.9 58776501.6 93741216.2 57505052.1 43316180.9 99983820 51404631.1 113676527.3 129344848.9 48870486.8 36291520.5 138878534.7 98193291.6 240186854.6 242751716.1 207221206.3 217656941.5 232334778.7 231180365.6 50741806.7 71090752 49223050.6 94609370.5 71413974.5 119894864.5 85903249.2 125714214.9 112199101.7 102905792.7 93141787.9 133266136.7 189585856.4 140615773.8 131427797.1 140701954.1 99081505.2 81983914.7 50947595.1 57559881.8 66511306.7 201043001.5 223174856.1 116776635.1 97780831.4 64762863.3 238446246.4 114924331.3 94678946.1 94290758.4 96077140.4 116338004.8 102259661.2 105948678 106682209.7 38333680.5 91455626.2 128371201.8 50885825.1 92286067.9 80228325.1 65779750 124310258.8 55980683 280073922.1 176948406.2 197022402.8 220774326.8 225588696.6 232333564 168229146.8 87048363.9 53002265.1 139151684.8 141917502 84158509.1 113256730.1 51543972.1 44583128.7 73530194.8 131559762.3 72815749.7 114245976.6 42746376.7 232160945.7 75146488.6 98539624.7 123395529.2 91465955.6 75425939.7 215379822.8 213037976.4 151219974 148761180.9 67857758.5 69624000.2 92223675.3 85140038.4 98692782.4 97974179 81075326.5 105644496.4 51512794.9 73377141.4 38782001.4 114141153.1 111164999.7 146740297 57091207.3 108430664.8 73542508 202393203.7 215337805.2 222300854.6 124671432.8 349.2372_249.1 C05476;C05483;C14594;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 349.2372 249.1 2;2;2;2;2;2 349.2748_269.3 0 926904.9 1065878.2 1082473.9 467103 2077651.1 1347708 0 1096547.2 1485150.5 2525713.7 664836 0 0 0 0 0 0 942204 0 0 1819539.7 0 547760.5 0 0 895729.7 757818.6 1728633.5 2094016.2 0 845688.1 1517251.8 1115454.7 384143.6 1256953.6 855123.9 0 562218.6 1081770.3 0 778855.5 1746395.4 0 0 0 1122407.6 690271.3 875533.5 695317.1 1068711.7 943002.5 2368564.9 0 1548285.5 793316.2 0 1179920.1 0 0 1150661.7 759644.7 0 0 0 2092022.6 1033239.7 1260674.6 1547061.1 1448242.6 539124.5 1023712.6 414416.4 0 842235.5 864912.3 280662.4 558642.9 0 1313287.3 1416613.9 702963.9 0 992730.4 625342.8 1707904.2 889674 0 0 1176981.4 1109653.7 1187674.2 807573.8 1379382.2 0 0 2096426.9 796523.7 921821.7 846798.9 913943.4 823391 873828.7 0 0 0 1740795.8 0 0 0 1265466.3 903490.6 2249600.3 0 975613.6 0 2185507.6 778255.1 0 0 1053280.2 1101751 1536850.4 847925.9 0 0 538302.7 0 787735.9 0 0 0 1898905.9 1210246.2 0 1074050.2 1173287.3 467056.6 0 0 0 1058629.4 0 330153.9 1051030.8 0 721551.5 0 0 813379.5 0 789604.2 0 503580.5 2397448.9 0 328171.7 0 0 0 0 936577.7 0 0 1258464.6 0 1505044 0 1674591.6 0 0 1115021.4 0 1055914.3 1128846.6 551518.9 0 0 0 0 1416839.1 0 1352150.5 0 0 0 1074239.5 0 0 0 602991.6 698042.6 2198005.4 1284437.6 0 650566 1182946.6 1143515 851168.6 789767.5 844575.6 0 0 969113.9 1101831.9 0 920260.7 0 0 0 0 1715147.6 2929439.5 909600.2 0 0 0 0 1404874.1 1239296.6 0 0 838792.7 780316.9 835062.5 0 1054093.9 785483.4 0 0 0 0 0 1262444.4 0 0 1716557 0 715643.3 0 897426.1 0 0 0 0 686586.9 0 349.2748_269.3 - - - - - 349.2748 269.3 4 349.3578_236.3 438329.9 1094099.3 1108160.7 1010897.9 129562.7 369529.6 0 0 195489.6 562338.6 357016.8 0 0 133802.2 198611.8 213781.3 230215.4 242295.1 370468.1 335155.1 388567 172046.2 0 402432.2 307397.8 1018072.2 901439 350244.8 354458.4 550504.6 428438.3 441158.3 422766.4 257374.2 444450.1 443940.5 687049.3 244029.3 123314.2 378351.2 0 347787.1 582065.4 219859.2 416682 344505.8 515967.3 188389.5 1010652.3 787521.4 1355845 1092923.6 1147519.8 892413.3 450611.3 228775.2 377494.9 393590.2 0 261859.8 313219.6 412302.1 189810.5 473124.3 0 0 224608.4 593783.7 258647.9 294151.7 280899.3 349230.8 0 386938.3 1150720.4 1128468.3 0 219974.2 0 403731.6 277218 0 338004 0 237520.8 257002 256893.6 301347.8 287542.3 0 0 242475.9 217429.5 226206.3 215037.7 300211.5 533936.1 822832.8 1019625.2 892627.8 879979.9 972824.4 886425.8 164014.5 729685.9 0 316121.7 304119.4 0 406538.9 336100.7 175526.6 321922.1 0 316068.7 0 568588.7 330769.3 273626 207281.5 0 457663.8 638822.1 957222.1 629735.3 0 209737.9 0 159152.8 246833.5 0 404997.4 356009.1 236155.7 0 210885.8 184436 163526.9 0 0 312875.6 265959.8 0 344590.3 669695.5 0 1176825.6 1089141 1047557.3 1056266.4 894130.9 1174444 928469.9 269163.4 378721.1 300492.1 0 253304.2 0 248755.3 214238.6 232115.4 126308 290308.3 484634.8 593647.8 306861.1 335892.2 250826 0 0 0 0 892238.4 827498.5 259333.3 263251 0 500605.2 292149.1 256837.9 196644.7 0 373445.8 422619 313065.4 212924.9 0 278802.3 395399.8 0 463054.5 0 280148.7 411352.5 224087.2 1050696.5 1213237 687109.5 805721.3 605955.8 887422.4 682670.7 558351.7 0 391197.6 269288.6 0 165217.1 0 0 0 226993.2 0 166230.9 0 858704.7 127832.5 152642.4 0 704114.1 0 838571.7 834194.2 243225.6 193443.2 244706 0 0 0 113391.3 0 219856.8 275132.9 0 0 0 317576.4 270409.4 232030.4 0 0 0 1030437.6 730541.1 864724 0 349.3578_236.3 - - - - - 349.3578 236.3 4 349.4212_249.4 1191336.8 724253.7 471699.3 202286.7 836424.4 1341337.4 782454.5 1016404.4 1388214 860946.6 712004.5 1163883.1 1239621.4 1225156 1312293 1177235.1 1186459.8 1148074 1642796.2 1185865.3 1411396.2 1359464.7 1245359.6 1145472.9 1706057.3 788031.6 598748.3 1596118.2 1761855 1348578.6 1626747 1194772.7 1341504.3 1407381.8 1653161 1474948.2 1536120.3 1631161 1367009.4 1201611.6 1342337.3 1137861.6 1761794.8 1294367.9 1177325.9 1503192.8 1092668.1 991985.2 817027 1476608.6 595729 905516.8 574022 464806.3 1571387.1 1281846.7 1528735.1 1398558 1692648.1 1208252.9 1204194.1 1724666.9 1168999.3 1503992.7 1043376.6 2099810.7 1066034.3 1255862.4 1322620.7 1454870.4 1399291.6 1203605.6 1618148.8 1389157.6 627797.6 617339.2 1177107.7 1393774.8 1461582.9 1497200.7 1485182.6 1067436.2 1478151.6 1096172.3 914093.5 764532.8 906822.2 998456.9 1833594.2 1093179.3 1504291.8 1190065 1162884.4 1392240.7 1260242.5 1039345.9 1349290.1 486233.5 487207.4 968221.8 859407.5 631148.2 557477.3 1435832.5 1008014.4 1155426.8 1263203.8 1326379.9 1231965.8 1294179 1470808.2 1281532.2 1146359.3 1384577.9 901775.2 1086939.5 1159275.5 1298139.7 1111311.9 1181083.7 1442757.7 1121376.2 1125996 795110.5 1032653.3 961417 1910693.3 1362940.3 1648371.5 1220108.9 1166221.9 824688.7 820190 1079407.7 1490350.8 2530226.6 1527842.8 0 1197480.1 877954.9 1285990.6 1157516.7 1448782 1398367.7 1671842.6 924624.5 860948.3 886333.1 615111.1 876377.3 768252.4 905158.9 1409259.6 1382642.5 1821218.7 1366814.3 1306915.4 1194602.8 1330455.1 1208225.2 1217963.9 1165936 1227900.1 1367879.6 1309325.1 1566575.7 1074709.8 1115199.3 1190827.1 1181456.7 1129851.9 1095076.3 1258254 884600.4 1037247.3 1219094.7 895607.2 1241164.8 3531478.1 1085912.1 1163207.6 1150554.5 1053328.3 1095758.7 999712.8 1224135.2 1263514.3 1116615.8 1077877.3 1041278.8 1184721.5 1315159.2 952939 876009.7 1230141.8 1151802.8 1129227.7 1130621 795676.8 1138152.5 922298.3 829202 1138358.7 1049343.8 1176522.7 1226893.6 1075739.4 1205911.1 1225497.6 1281365.2 1289125.7 985499.9 1081819.4 1386722.7 1163954.7 1123615.8 0 1202515.4 1241184.4 1238918.2 851731.1 1054768.4 959930.1 875230.1 1011481.1 1145384.6 1134539.8 1090219.2 1233146.6 1188050.6 1039304.7 1096190.7 1264442 1073331.8 0 1149373 1426668 1253690.5 1145874.3 1093267.8 1267689.2 1186579.6 1270225.5 1433415.8 839220 1052703.6 3506680.6 349.4212_249.4 - - - - - 349.4212 249.4 4 349.8958_146 551752.1 0 0 0 0 492591.5 150046.9 429419.5 181560.3 206300.8 280269.4 129968 318004.1 352277.7 253070.2 353631.5 289519.6 461465 292110.7 496165.7 402520.2 173367.9 106521.3 385169.3 245448.7 0 0 0 244675.9 204269.2 434237.3 249836.5 160135 442824.5 521264.6 231402.8 254553.6 351552.5 247024.8 538021.8 435134 255821.4 324538.3 208123.6 320295.9 289609.6 393191.9 135781.4 0 53391.9 0 0 0 0 225225.9 343317.2 417240.8 226800.8 278728.2 243660.5 339430.6 127381.6 256840.9 277214 341926.8 453215.2 0 452794 230953.2 92497.9 435966.4 431668.7 337949.9 308395.8 0 0 449600.2 225046.4 477785.1 214382.9 45209.2 109604.3 230479.6 285310.8 365671.3 466843.5 428884.2 259318.3 306637.9 273611.4 422013.1 421520.8 454668.2 354792.5 530498.1 39022.6 16127.7 196469.1 0 0 0 0 0 119315.8 195227 318030.3 251412.2 272878.2 213354.2 207796.4 199606.7 300111.9 294984.8 142870.3 256274.3 229255.1 282302.1 319880.2 264154.9 331001.1 248592.3 0 243793.9 0 321113.4 417600.6 671821.3 288990.5 385151.4 352346.9 318740.9 323162.3 383591 234371.8 223663.5 303944 348250.2 728944.3 318838.7 348079.8 251522.5 267134.6 201422.4 388602.6 229479.5 181121.1 0 0 0 0 40222.4 183316.3 267712.9 361515 810378.4 316508.3 485007.3 383658.2 404896 446502.7 296611.8 381624.2 344960.1 294330.1 397811.5 575058.8 442729.4 263925.5 409748 409445.7 428253.2 321355.2 140308.1 0 106362.9 162604.6 172610.1 189271.8 121191.8 129296.1 235745.3 391782.1 309258.1 169698.9 296598.6 206201.2 151853.5 356843.7 214043.7 403794.7 385337.7 240727.6 302285.8 205940.7 353637.5 373637.3 0 0 0 0 237935.1 150564.7 462755.2 263971.5 219650.3 207562.2 276035 308698.2 89494.3 319244 360829.1 334632.8 251498.6 226925.8 296767.3 249928.6 267760.7 358456.4 175393 380361 286206.1 0 0 158405 354407.7 352307.6 201329.7 273938.2 328476.2 454567.8 314365.6 339740.8 244227.9 345753.9 1071215.7 292359.4 338315.1 283533.7 361055.5 362529.9 276419.7 364745.6 383229.7 266729.8 122426.6 148044 502105.7 349.8958_146 - - - - - 349.8958 146 4 350.0275_44.1 0 58795743.3 11767750.2 11487947.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12536103 12551453.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12724903.7 12955848.1 82480021.9 72413119.8 13237201.7 13022683.3 0 0 0 0 0 0 0 0 0 0 0 0 1926665.7 0 0 0 0 0 0 0 13725079.6 14009069.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12859977.9 12917688.3 76668821.1 72533826.9 10360126.6 10338874.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10098070.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10964556.3 10971816.5 61885189.7 78903172.5 9362799.4 15142663.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7233501.8 12407310.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14418145.6 14904829.4 76664514.7 61859435.4 10891891 10359212.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10566185.6 10620977.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12854641.8 13019462.1 87651854.8 0 350.0275_44.1 C08169 Meloxicam M-H Unique InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N 350.0275 44.1 2 350.0455_33.6 0 3605220.1 6729355.3 5920616.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9017639.3 7850207.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4324382.9 4668263.9 0 0 6385505.1 10302194.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9491392.1 7504511.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2315684.2 0 6893630.1 5457290.5 5369305.4 0 6158789.9 6299049.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1990915.4 0 0 0 0 6100561.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8363961.2 8200617.7 0 3407582.3 6099292.5 8838905.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6235481 9294990.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5362225.8 5676843.7 5379808.5 8062827.9 6636228.3 8026985.5 0 0 0 0 0 0 0 0 2175754.7 0 0 0 0 0 3159025 0 0 0 0 0 8764114 6156986.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5683195.8 6330680 6952716.5 0 350.0455_33.6 C08429 Clitidine 5-phosphate;14-Dihydro-4-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-3-pyridinecarboxylic acid M_[-0] Unique NA 350.0455 33.6 2 350.0704_40.6 0 0 0 0 0 768862.1 1089905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064901.3 0 0 0 0 0 0 0 0 0 783957.2 0 496709.3 951050 0 0 0 0 0 0 0 0 0 890712.6 0 0 0 0 0 0 0 0 700519.9 636527.1 0 0 398353.1 0 0 0 540831 552684.5 0 0 0 0 849330.8 0 0 0 1418045.1 1569834.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277307.3 0 924687.1 1357195.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1014587.5 411063.9 421914.5 0 638833.9 0 0 0 0 0 0 620113 0 0 0 822739.1 620078.4 0 0 0 1565589.6 0 1588270.1 1008288.2 1516151.7 0 0 0 0 0 792326.4 0 1320555.9 0 0 0 0 0 0 0 0 0 0 0 706057.1 0 490206.8 0 0 1135183.5 835862.2 0 188043.9 0 1687690.4 0 1784774.5 729751.8 0 0 378681.5 1134169.3 0 0 743165.1 0 0 0 0 993718 1563196.5 0 0 0 825429.8 0 0 0 727034.9 974850.3 759629.5 0 0 0 0 0 0 0 0 0 0 0 0 1031620.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1955992.3 947640.5 661562.3 0 0 0 0 1036330 0 0 0 401667.9 0 0 1309521.6 0 0 0 482709.5 1113166.8 0 0 908116.6 0 0 0 0 0 481154.9 350.0704_40.6 C18295 Pretetramid;Pretetramide M-H Unique NA 350.0704 40.6 3 350.0797_49.1 257617 0 0 0 0 1592296.2 0 0 0 0 0 0 0 0 0 0 0 0 212526.3 0 0 918444.3 0 0 0 0 4837904 0 881780.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160681 0 0 0 406506.5 0 0 0 0 282900.8 0 440813.9 376853 0 0 0 0 0 255282.6 1943895.2 0 0 0 0 0 0 0 250724.2 705689.4 0 942979.8 0 377260.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636981.2 0 0 0 0 0 5248032.6 0 680157.1 564439.5 0 0 0 0 0 0 0 0 363275.5 227460 0 0 0 0 0 0 0 0 0 626199.5 0 0 0 0 541491.1 0 0 0 959779.1 0 355366.5 0 904749.6 0 0 0 0 0 0 0 0 0 0 6022994.6 689077.5 0 0 0 0 0 0 0 0 0 0 0 0 412961.4 0 0 0 0 4572463.2 0 0 269153.2 0 0 0 285349.4 4365108.6 0 271048.6 0 0 477978.4 0 274982.1 1986369 0 0 0 0 639805.4 0 465526.6 0 0 0 0 0 481106.4 274928.2 0 0 0 2137193.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2741828 84334.8 0 0 0 0 0 0 0 0 0 0 155659.5 0 0 0 0 0 0 0 0 2275791.9 0 4841650.7 0 350.0797_49.1 C13229 Sulpyrine;Dipyrone monohydrate;Dipyrone M-H Unique NA 350.0797 49.1 3 350.0993_102 0 0 0 0 0 0 0 0 0 0 744925.4 0 0 0 0 0 0 0 191972.3 0 0 0 0 0 0 0 0 422944.9 0 526992.2 0 0 289304.5 0 196047.9 154957 0 0 0 0 0 0 0 0 0 0 0 0 291496.2 295648 0 225121.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550139.4 0 0 0 0 60302.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356404.7 0 0 283749.5 174701.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479030.6 0 0 0 899604.8 0 0 0 0 59264.3 0 0 0 0 392763.9 0 0 0 451826.9 0 0 0 0 0 0 202547.6 0 0 0 483623.8 499029.3 344072.8 0 174861.5 0 0 303424.3 0 0 0 164176.9 0 0 0 0 0 0 573994.2 0 0 0 205693.6 0 0 0 0 217727.6 0 1169251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419868.2 390981.1 136823.7 0 0 304897.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430251.2 0 0 319023.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328277 340568.6 234429.2 0 350.0993_102 C11268;C19590 Biapenem;6-23-Dihydroxy-1-(hydroxymethyl)propyl-12-dihydro-7-hydroxy-9-methoxy-cyclopentac1benzopyran-34-dione M_[-0];M_[-0] Multiple NA;NA 350.0993 102 2;2 350.1515_116.6 0 0 0 0 0 0 0 85072.8 0 0 133539 0 0 0 74015.2 72940.7 0 0 0 0 55907.1 0 0 0 0 0 0 0 143839.1 85058.4 0 0 0 0 0 75459.1 0 0 175228.3 169046.8 0 0 0 0 0 0 88861.7 116538 0 0 0 0 0 0 0 70997.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194278.9 0 36367.2 0 0 0 0 0 0 60722.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54301.1 54341.6 0 63881.6 0 0 109940.8 0 0 0 0 0 0 0 0 0 0 0 0 0 84544.3 0 59440.6 114953.4 0 80651.5 54202.7 99380.3 0 0 0 56898.6 54465.3 0 0 86109 0 56153.9 0 0 879256.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236889.5 0 0 0 0 0 0 10654.1 283013.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168124.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43600.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122422 0 0 0 69275.2 0 0 0 0 0 350.1515_116.6 C10635 Aniflorine M-H Unique NA 350.1515 116.6 3 350.1542_25.5 2271326.8 0 0 0 5376873.4 0 0 0 3314309.4 0 2131711.3 0 2811569.3 2088181.6 2095081.9 0 2629112 3611542.4 0 1478951 3222185.1 0 1539663.9 0 0 0 0 0 2998170.1 2457797.7 2995351.9 2202339.3 1786724.2 1731915.4 3408082.6 4118602.9 0 0 3436346.5 2136582.5 3917022.4 0 3647080.5 3028178.2 2344421.2 0 4228346.6 4386411.2 0 0 3292124.5 2586925.2 1005267.8 2322370 0 980468.3 0 0 2430072.5 3284345 2789879.1 4679734.5 0 3126058.3 2831930.6 4168822.3 2800971 4176268.3 3641310 3146439.8 3363713.8 2760986.6 3093774.3 4384537.8 0 0 2652346.1 2829490.3 2060925.1 2676664.3 0 0 3444411.5 2872340.1 3592100.4 2813193.5 3603295.6 0 3269905.7 0 2920425.1 0 2753109.1 4545159.1 3288201.1 3406556.3 3111046.1 904476.8 925488 1810881 2251509.6 565921.6 2388078.3 0 0 0 3433102.8 1932234.5 2451350.7 5428416.9 3224696.3 0 3368158.3 4554887.5 2774390.8 2578005.9 2821361.1 2835693.4 0 2791351.5 3366357.6 2662492.5 2812874.8 0 2705050.5 3080786.5 2940441.4 2101101.7 3078912.3 3051704.2 2058767 2573591.4 3863542.7 0 1286529.1 0 2915598.8 0 2957016.3 2838261.5 3527587.4 2313385.8 2935098.7 0 5575887.6 3400876.8 3177927 2009018.5 3179998.1 3028444.7 0 0 3797167.6 0 0 0 0 1368592.1 2678166 2842608.5 3268853.3 3096310.8 0 2947148.2 2825873.7 3734745.3 3164261.7 2230080.8 0 1383739.7 4330223.9 0 0 0 0 2294074.1 1226206.3 0 0 3262475.7 2579435.2 2016970 5337061.7 3723665.6 3097072.3 2933960.1 0 0 0 2958200.1 2876452.9 2776629.5 4320564.5 2752690.5 0 3646952.7 0 0 1229907.4 2514821.5 0 0 0 0 0 2480807.8 2651432.7 2321253.5 3171638.3 4875033.5 4378036 0 4234745.9 3061847.3 1233902.5 2976017.3 3727723.7 0 0 0 2813509.7 2714460.3 0 1436361.2 3197642.1 3045218.6 4054371 3713938.6 3986987.3 2563807.2 2159700.5 0 2003816.1 2133768.4 0 1848360 3895210.1 0 0 3580224 0 2624515.1 3397655.5 0 0 1190194.9 0 350.1542_25.5 C10635 Aniflorine M-H Unique NA 350.1542 25.5 3 350.2073_140.1 639484.3 71623.6 464746.5 338642.4 472267.3 0 300813.1 0 355221.1 393231.2 1063854 249142.3 314954.8 288365.4 396707.7 286422.1 230576.8 351775.6 0 452431.9 399454.4 342375.7 0 175092.6 331668.3 270194.5 323660 339018.6 441741.5 657819.7 295222.6 0 492452.7 297027.1 263421.1 353723.1 200500.1 259384 261911 459770.1 0 0 303699.8 427555.7 371610.2 0 315592.6 365606.3 329094.2 245096.4 84147.7 0 462341.6 262230.4 356274.5 339819.8 251295 311287.1 447882.4 440971.9 684290.4 449562.9 190014.3 714155.9 533895.7 344923.2 266182.5 111037.6 567532.5 574274.5 444381.5 356142.7 390150.7 318811.3 439024.9 244037.1 348540.7 621371.1 441192.7 299249.6 116971 337761.8 498548.7 422118.9 207407.6 338918.4 323387.3 209642.1 223061.9 307110.1 359934.9 130342.3 239314.4 235843.4 380655.5 385403.3 417404.4 480877.6 226436.7 607440.1 682973.8 217186.8 181227.7 200374.5 266887.3 208951.3 368657.3 420554.8 467121.3 567251.5 302534.5 291248.9 268625.7 290095.8 431642.1 239750.7 305217.7 382934 315903.2 196625.2 375506 443617.4 577565 323352.9 349256.8 610461.4 421636.9 474783.5 246242.1 399478.9 222202.8 348868.6 515130.6 342901.8 305667 244577.2 294022.2 0 195657.2 499456.6 407233.2 316913.8 0 155550.9 415059.4 1049151.8 537798.2 512699.9 61468.4 434187.2 450074.2 334329 112394.1 93560.9 563145.4 274226.9 304538 373177.3 285971 762004.4 255048.1 521609.5 227758.3 169985.8 202785.2 616950.8 388915.3 494965.9 222641.6 404566.7 194461.4 157889.8 164406.3 433376.7 326965.9 276949.3 664598.6 741847.3 337128.4 448828 387858.1 266655.5 287058.9 283067.7 482535.5 415165.7 298728 224605.7 305754.6 532368.6 371403.3 442792.4 384373.3 622404.6 381383.1 359243 314768.9 0 14367.3 0 400941.3 70112 503718.5 309294.5 294570.8 423964.5 397682.3 601929.7 160530.4 228432.1 425046.4 412044.3 743047.8 562541 403176.7 423814.2 289807.9 283302.3 137307.9 301565.3 708966.2 424915.2 422370.4 315422.8 460367.2 423668.5 456077.6 368509.1 376236.3 558765.2 397618.1 583261.5 164353.2 239283.5 0 332821.8 376276.8 346058.6 343413.2 421860 219159.9 481321 404684.3 118092.2 145809.1 649225.5 146102.5 350.2073_140.1 - - - - - 350.2073 140.1 4 350.2082_231.8 4378045.8 1326832.8 1693497.3 2093325.2 3671416.6 1316041.4 844249.5 0 4093819.6 9050175.4 2251475.7 2914077.6 3827424.4 1991654.1 2036038.3 2730653 2942612.6 6485564.3 2808268.2 6913049.3 9724889.7 2493948 857983.8 1976326.2 4253627.2 2672293.2 2253527 4790963.8 3110305.8 3524452.4 3993884.6 0 5805881.5 5448296.8 1947138.7 3170467.8 3974028.3 2541688 675313.7 4506418.5 0 3945783.9 7882121.8 4179504.8 4294565.5 1334531.8 6660832.8 1210199.8 4535339.6 2857517 3131906.5 472200.9 2526054.1 2447223.5 866972.8 2602748.5 6281248.2 5727261.8 3526550 4558626.9 5015919.5 4294204.6 1198324 1387955 1636629 6862479.2 0 1795868.9 3969323.6 7235766.7 3349832.1 5971107.4 1375534.1 5557465.4 2981091.6 2547794 1101192.3 1562749.9 5649003.6 6935754.9 3704565.3 2868366.5 7781722.9 1772115.9 2684710 485405.1 4205655.1 2261252.9 5670992.3 4923548.9 910340.3 3144398.1 3919133 3610628.3 3423230.1 3060085.9 9344043.3 3856357.2 4679725.7 534431.1 1103210.6 2651565.6 2401091 1866201.4 10255120 4102016.3 4437037.8 3332425.8 8151913.7 7451720 1995625.6 2063209.8 3495435.1 2502748.1 7917663.5 1817539.2 4881195.2 2593760.4 5435455 3614550.9 507072.5 4035143.6 4226363.7 2736102.5 6388770.8 6042488.8 3715670.8 2775817.1 3702271.9 3455932.7 1130197.3 8043846.9 5335996.1 4351218.5 2315864.3 3259576.3 3045223 0 3812616.7 6577122.7 1357061.5 3674047.3 642556.8 744330.1 2475219.6 3879633 2704676.4 2641291.1 1254048.7 1037688.3 4358626.3 3968159.6 1172204.8 1635603.8 6435476.6 1942727.2 5378328.8 3697918.4 3403410.2 8231646.4 2798112.5 1034542 3340601.5 7912939.3 2748865.4 6097771 6686805 6325901.7 3068853.7 2955837.3 4648511.7 1119569.6 1522635.2 3133103.7 4018035.7 1469025.5 8374395.9 2577128.4 6390099.6 2345941 3551902.2 1647338.3 2911204.8 5328220.2 5479728.3 3021312.5 1927440.5 1330171.7 1187139.3 4217703.1 0 2385293.9 3677836.2 6290165 5808080.3 1290740.5 6311151.8 3272720.6 1250445.7 776220.8 1973449.3 2320152.4 3949734.9 5206559.4 1676711.6 1976178.4 5551791.7 1982948.6 1422074.5 6660845.7 2389952 3162536.3 3992199.5 2151326.3 4923247.8 3556394.2 8172083.3 3742529.8 3545810.4 3454275.6 8394434.7 5666540.1 2456101.6 2349251.4 5149337.3 3313521.5 2942434.9 1876528.6 7439212.2 1316995.7 9332790.2 2900847.6 2355926.4 4262150.4 0 4878411.6 80366.3 4047434.6 6517414.7 4817996.4 64481.4 5839853.9 2391118.1 2345284.6 1712941.6 2130833.4 3277869.8 350.2082_231.8 C04707;C04758;C04835;C06439;C13802;C18171;C18176;C18848;C20214 (5Z13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprosta-13-enoate;(5Z13E)-9alpha-Hydroxy-1115-dioxoprosta-513-dienoate;15-Dehydro-prostaglandin D2;(5Z13E)-69alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-513-dienoate;Prostaglandin E3;Prostaglandin D3;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 350.2082 231.8 2;2;2;2;2;2;2;2;2 350.2407_246.5 30876513.8 38799105.4 34766949 32441906.2 19391783.9 25998137.7 4593321.8 19926511.9 16486065.4 39024820.4 26177521.2 12757832.2 13224781.2 7925938.5 17439164.4 14365703.5 22723664.8 16702617.6 21144773.3 43752589.7 51800498.6 16871325.3 4232618.7 26914798.9 12502997.6 42913299.5 35603090.1 20946729.8 19589418.3 28599157.6 32154713.5 23364110.1 30654798.3 23682740.9 39027797.1 23605260.2 40126185.3 13572163.6 11806150.5 23673267.2 1947848.5 24168019.1 32135295.1 30719883.5 26880660.4 18593632.8 40247180.2 13348832.4 38226236.3 39091190.4 53795549.6 54225056.4 47119431.5 51054202.9 39952326 10581364.4 24461156.6 19154029 21234271 14198824.5 15939740.1 30569324.3 15915438.5 15314581.2 25311501.3 41916541.3 12808506.2 19124983.5 24214360.8 24460271.3 19456854.5 29514175.8 19631983.6 23908464.3 42716225.1 42763496.8 9318566.7 19168482.9 15661874.9 24571449.3 23446538.6 21993010.6 18180126.7 18126069.6 16962213.2 17511429.7 19443848 14315672.2 15084528.8 11621600.5 18404482.8 19178363.7 17791202.8 12260690.1 22174685.8 26242204.7 50857729.9 39828722.2 37885353.5 48932269.8 51673341.5 44507630.7 46332815.5 19837760.3 37661098.7 15640964.2 17564320.4 28557902.8 28961464.2 34151315.2 20522959.5 20976820 28135802.5 9407344.6 36007189.3 15225094.4 37523492.3 29422219 24361035.8 18498622 6323534.3 41426056.7 18690980.1 41986918.5 25945919.6 25563044.6 21102474.7 17661647 18076465 21371717.2 9984102 35995655 30232473.7 20350037.4 15385983 13334211.6 22795608.7 7873790.6 12787890.6 12821076 24090993.3 23555583.6 9850970.3 9227508.4 30229861.7 30396956.4 43341673.2 42594313.9 38956571.9 42727951.7 34634154.3 37330279.2 11716176 22622072.4 20902018.2 18197698.2 17552972.5 22351033.2 18083945.6 26405165.1 16186749 17692442.6 22105739.5 23176651.8 42930624 55990388.8 16213885.3 25406072.4 23799811.3 5378502.9 23722449.7 12309654.6 18612013.9 36585938.5 35064574.5 23057288.2 22260441.7 11543582.7 35345626.7 30088719.8 21450060.5 17187363.9 13695157.7 22353002.5 20654722.7 15641311.4 23395795.8 15057186.2 23556189.8 27695783 6756142.2 23367335 18086719.2 20439401.6 30724620.7 24578233 48089538 63926714.5 43268228.9 38647214.8 40900133.5 35586397.8 19036160.5 21989981.6 19057028.6 22674867.9 16070115.1 12946832.4 24606036.6 11307491.6 18075435.3 16113708.5 32367698.5 8920149.8 14429085.1 16091366.9 56083489.5 18460238.6 23833470.3 25073177.6 29031884.5 23782554.2 52170363.3 51419227.5 26329219.5 19359974.3 16152153 10357086.8 35193372.6 22875205.8 22972379.3 18783481.5 16459970.5 24281928 12159036.6 25883893.3 8404273 33438916.3 27777686.1 30945428.2 9585286.2 21083559.8 18869772.6 42255536 42197480.3 45861590.6 15046208.2 350.2407_246.5 C05476;C05483;C14594;C15368;C15403;C17496 Tetrahydrocorticosterone;3alpha20alpha21-Trihydroxy-5beta-pregnan-11-one;3alpha17alpha21-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-11-deoxycortisol;5beta-Pregnane-3alpha17alpha20alpha-triol-11-one;Pregnanetriolone;(3alpha5beta20S)-31720-Trihydroxypregnan-11-one;3alpha11beta17alpha-Trihydroxy-5beta-pregnan-20-one;Tetrahydro-21-deoxycortisol;(10)-Gingerol M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 350.2407 246.5 2;2;2;2;2;2 350.2701_179.5 0 0 0 0 0 725403.8 0 576209.5 716593.3 0 424256 298283.8 0 0 455561.5 0 325670.3 0 0 0 246897.7 1356152.3 124033.3 654388.6 0 0 0 0 1101162.8 576129.7 0 664705.5 0 178479.4 0 0 607079.9 0 605568.9 426861.4 0 0 584678.1 0 0 720891 0 713743.4 0 0 0 0 0 0 0 0 0 0 286700 0 0 0 0 0 0 0 273846.9 0 0 0 0 362745.9 1062316.8 0 0 0 200477.2 796707.3 675494.2 0 628438.2 0 0 0 0 0 441875.5 0 0 0 0 548371.5 0 0 246103.1 874746.8 0 0 0 0 0 0 0 149768.7 0 0 1255084.3 0 577102.3 462177.9 869427.2 0 968656.5 0 523386.2 0 0 568276.8 0 195698.7 0 804153.9 837636.7 0 0 0 0 567843.4 159393.3 443693.9 0 0 0 519441.1 0 0 982761.8 0 0 522483 363504 0 0 0 460129 311250.5 0 0 736915.9 0 0 0 500065.1 0 0 0 0 173177 266138.9 0 0 625115.7 644274.3 0 0 638608.7 0 0 0 0 171597.6 629244.5 0 0 0 0 743023.9 0 0 0 0 0 0 0 785961.1 815090.6 316420.8 924706.4 0 0 296039.5 569459.2 909689.6 867752.2 0 163083.4 0 0 0 0 0 0 0 0 316777.5 784306.2 414100.9 0 696385.6 0 323888.6 0 771788.6 0 0 0 1205610.5 0 0 383401.1 1023031.2 0 0 318105.1 363253.5 0 0 328953 0 0 466868.8 0 582550.4 0 0 356800 0 0 0 287268.3 252169.6 736786.9 759939.6 0 0 0 0 350.2701_179.5 - - - - - 350.2701 179.5 4 350.7646_22.8 0 8045233.9 9242083.3 9073392.5 5034386.6 4987108.3 5455483 3391726.3 1135821.9 1572974 3461478.6 3609494 3938578.6 3663266.3 2026877.9 4684613.7 2199404.5 3937374.9 1974839.4 2083372.8 3917844.2 0 3252457.3 4532181.3 2873476.8 9086802.8 9010128.1 2512673.6 3039280.1 2099749.9 4860973.9 3440392.7 3728450.1 2074833 4893726.7 4025646.2 2498091.8 2735436.7 3246805 1358291.2 5717405.5 1934831.2 609585.1 4384681.5 3816399.4 3235408 5425825 2203586.3 8629342.8 8181145.5 8285488.3 9124550.9 10278386.7 8305353.9 3186046.1 5169379.3 3330930.5 2922517.1 2607729.2 2662406 1412063.7 1382013.9 4727313.3 2469391.9 4482799.1 2392165.2 2768113.9 1949396 2476737 998534 3798088.9 4945557.6 4914538.3 4025457.3 8850422.4 9484220.1 4119770.5 3691095.4 2864948.2 2271825.2 3102320.1 2332865.5 4520509.7 2748428.4 5681165.3 2687520.2 3943734.6 3634587.2 3709882.1 4424078.5 3209561.6 4596212.9 2808059.1 3687204 2912500.4 2026736 3982816.6 8208737.6 7969003.7 9123980.2 8962644.6 7748107.1 6858101 2693575.3 4400069.5 2871275.4 3170934 1811475.6 3272086.7 3372352.9 3574644.9 4025791.6 4104272.9 3922152.1 3802041 2428343.7 3331588 3812246.5 3401982.7 3057238.2 2273002.2 3493615.1 3219159.5 9938520.9 3480612.3 3538569.4 1586609.4 4948583.3 3232584 2324479.8 2046388.5 3786743.7 3777480.9 3456395.8 3176547.7 3196586.2 5287255 0 4032030.3 3060421.9 0 2932413 1858558.6 3411517.6 3403651.3 3589033.3 10036832.8 11379350.8 11004217.6 6028563.7 8515195.3 5539234.5 1946518.5 3407768.2 4483179 0 4109563.3 3494109.7 2093684 3419790.8 2643797.8 0 4431507.2 3911000 2539241.2 4713971.4 3827025.2 5363142.6 3666801.8 2859202.5 0 3270016.1 2295230.7 9379000.5 5876184.8 3113204 3234185.8 3506866 1630996.6 4088339.9 5187796.1 0 3655580.5 3215712.7 845966.2 2662735.5 2416223.4 2242978.5 3130780.8 3405240.3 2832354.1 3834415.7 0 4645193.9 2955261.3 4180885.5 11155342.3 13065772.3 6493629.9 7941182.8 10042033 8995682.3 3160923.5 3338784.4 4225030.5 2697563.1 2585796 3983515.5 2549484.2 3264191.9 4581153 2140596.9 2816717.2 0 4802867.9 2298925.8 1307408.1 3730405.8 2688889.4 2809418.8 3146443.6 4025082.5 9345123.7 7637665.6 3262983.6 2809968.5 3367421.3 3993774.6 5450874.1 3487019.4 3329447.6 0 3289217.1 4134166.4 0 3553258.5 0 2493701.9 5046911.9 3025014.8 2894017.4 0 0 7009853.6 7881827.8 8041491.4 4411490.3 350.7646_22.8 - - - - - 350.7646 22.8 4 350.7757_34.6 7724723.3 0 0 0 6818496 7260123.1 8806062.2 5185027.6 9403743.7 5908920 8862874 5943014.2 6955282 5479859.8 7027321.1 5480930.5 7334786.7 8361772.5 6882649.1 9474043.1 7038199.5 5741886.5 4856472.2 6328433.7 8005683.3 0 0 9193004.4 10640947.5 10376498.8 5755949 6636005.1 8691394.9 7357159.6 8462574.3 7910248.2 5693727.5 6598801.5 5894825.4 5605265.8 6386473.6 4790585.3 7484085.5 5430650.5 4509072.1 7418656.9 7218580.1 5256273.4 0 0 0 0 0 0 6218947.4 6836028.2 6420266.7 6224904.1 7813953.9 7363702 10442407.4 10300989.5 7149044.2 6175481.8 8758763.2 9711384.2 7241465.7 8473887.9 10291262.3 10620387.6 7311406.6 5076016.2 5839462 7170333.8 0 0 7694397.8 8396416 7834658.6 6757622.9 7341827.2 8967451 11063891.2 5763980.2 5727935.2 5598311.5 5097484.2 7244866.8 6376103.8 4846542.9 7358588.4 5699175 8372790 6805253.2 5679576.7 6791068.9 5410791.6 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7410984 5721069.1 5970103.4 6872880.9 8266566.6 9187644.7 11088936.9 6617156.8 6797765.9 8283811.5 8311040.6 5888124.1 7620710.6 7098893 4613995.9 2448915 7467012.1 8124416.9 7526210.3 6551114.8 7549603.8 7344967.9 5686727.4 7283600.1 7410084.9 4459321.1 5597532.2 7001963.7 5942337.4 6996018 7424293.1 5031875.2 7353394 5351720.4 5903181.2 7274688.2 6144800 4173036.1 0 0 1740931 3784301 3323550.9 8109193.9 7518399.1 8140227.5 7724823.4 7452551.8 9960225 7343068 7655770.1 7553379.3 6718630.9 7555208.7 7144122.8 7222100.4 8153189.1 7518367.3 7221224.8 7443698.6 7105059.8 6716451.1 8040777.5 3803362.8 3801494.3 7176682.6 6003829.3 7814762.6 7516840.3 6495520.8 7628874 7811029.2 4290510.4 6018317.1 6519801.1 0 6575652.3 6191497.6 5914025.2 7072611.7 7157773.4 7138770.2 5211089 5449405.5 2923779.5 1995454.6 0 6544586.9 350.8113_22.6 - - - - - 350.8113 22.6 4 350.8409_45.8 0 0 0 0 1789089 5476004.7 5446278.5 0 3172563 0 1722228.6 1275064.8 2171551.7 1602583.6 0 0 5661558.6 3093084.1 0 1451370.3 1952808.7 0 1383132.8 1849775.7 3599294.3 0 0 1556929.7 5587335.1 0 2075721.3 4784238.7 5880926.3 0 0 1401822.2 0 0 2601879.8 5335207 0 0 3390853.6 0 0 0 5153341.8 2397668.5 0 2045725.1 0 60426.1 0 0 0 208292.7 3342210.9 2294407.4 0 1761974.1 5813694.1 5917035 332853 2732902.3 0 408737.9 0 5675690.3 6590004.8 4601808.2 0 3347055.6 142824.5 0 0 0 0 221642.2 2862651.1 2737031.9 0 0 0 53233.4 129192.3 98892.2 2670243.2 2398187.5 4747967.6 1556854.3 0 255005.2 1227146.4 2983250.7 276391.3 5003109.4 3428792.5 106317.4 13230.4 88541.2 0 362841.5 349132.9 3645088.6 5323765.4 693648.1 3008815.3 3331302.6 942974.6 0 377560.5 0 374547 4067219.8 6553496.7 555283.6 4699157 5878222.7 661441.4 0 399446.7 4038500.3 3465415.5 433119.5 507030.6 4567359.7 4069216.6 4310991.7 5094919.9 4110357.9 3074828.5 566356.3 583290.7 486049.8 3900360.3 678017.2 562729.4 278989.7 678175.4 626095.2 429987.8 600443.7 497323.8 548940.8 693131.8 649324.3 2943084.4 606535.7 326347 617562.5 780994.3 611778.6 953561 714685.8 704867.3 722418.6 4096656.9 718757 748556.5 786933.8 501386.4 681460 846709.9 5367685 671434.2 0 3090474.1 5414146.8 823354.7 946106.7 678240.5 678459.6 0 737909.8 651046.5 5271016.8 861386.8 3796720.8 3955726.4 5294490.6 890863.9 0 5186087.3 7117580.7 0 4752862.9 736609.9 749286.4 3378314.1 755948.8 0 773630.7 0 0 4453737.8 791841.1 3592914 817954.2 801219.8 947383.2 984992.2 975603.7 7100366.2 1222679.4 1080342.7 881845.3 3424968.3 922781.4 4433488.7 1124699.1 3990495.6 0 1470892.1 5431982.7 3549205.9 4397376.7 0 934805 4019150.6 897227.5 932264.1 9319851.3 854859.4 929661.7 877450.7 1058342.5 841025.2 977721.1 1036239.8 5080331.7 1231500.5 1257592.2 1093489.5 1012616.4 0 990690.9 998042.8 1021459.7 0 980098.1 1011296.6 0 0 0 838450.7 933225.9 963798.5 350.8409_45.8 - - - - - 350.8409 45.8 4 350.9454_25.1 16661398.7 25028907.2 11807732.8 12257904.8 12204425.2 14037879.8 12779453 15851463.4 9661342 10355365 7192037.3 8353025.5 15224876.1 5766321.8 5835616.3 9929008.9 10849501.1 15156363.6 8296487 13802909.9 8156763.9 9449341 10770863.3 7721651.4 6520823.4 12128094.1 11938963.5 5165264 11503579.3 8864288.9 9074166.6 17165771.5 6862738.7 3467585.3 5914554.1 5764303.2 9087929 4778622.6 10891958.1 16516984.1 7539757.4 6633540.1 7882429.5 9566811.2 4599505.1 8386387.9 12446046.4 11916663.2 12643180.9 12295265.7 25209497.6 29410959.4 13791287.4 11604254.2 9348924.9 9770701.2 9810240.2 10738728.9 11245457.3 13975062.8 11390906.1 6554519.9 10056779.5 10558118 10008606.6 5191839.1 11632313.6 7144603.6 11164149.6 11259411 6596127.2 8593960.3 9773767.3 9273576.5 11128128.2 12359511 9559630.1 8789700.6 13392910.6 7835353.5 15499846.2 11296671.2 10545255.4 10973256.8 4452122.2 7955409.7 6763832 6740473.9 17043262.1 3615278.5 10113452.9 19727172.8 9855492.5 6518971.5 8037063.8 8684640.2 7856140.3 10545538.6 10864018.2 24528445.5 25233707.3 10782720.3 10781833.7 6441396.1 9995713.7 11906284.2 11397351.8 16459349.8 9451085.1 8989802 8715151.8 10478804.2 11625112.8 9099980.4 9124376.9 8086188.7 8594002.6 6473981.5 12610732 6599632.6 10413988.4 6690038.5 11533151.8 11712029.9 10716180.4 16383960.2 7708107.5 10470880.1 8824007.2 8857249.3 8860887.8 8981295.5 9883312.1 11081561.1 9818671.4 7451009.4 9686754.1 1583682.7 8879288.2 7408788.2 12720380.9 8969496.9 12269097.5 9872607.1 15983595.4 17673012.8 12635668.1 13846913.8 28536128.7 23265884 11106367.2 8658011 16908681.6 6905775.5 5835979.6 10006879.9 7741732.1 9938504.2 12681552.5 8547447.3 6623158.2 18350049.8 7236825.7 8196861.6 9461015 4528876.6 7613151.6 7656477.3 7061890.2 8412767.8 8143772.7 8889246.7 5704932.8 13317328.2 9776048.7 8229378.4 9168336 11200526.8 9596804.2 8971064.4 8282938 7128779.5 9276975.6 9597120.3 12865162.7 12007779.7 7426146.8 20715874.9 8959386.2 10640847.5 15266831.1 11095009.6 17713927.1 18137548.8 9024418.2 5974844.8 12221206.8 8523720.6 26073008.6 24560051.5 10660915 10960933.7 9108398.3 11297222.5 4235675.4 8044161.7 9871904.5 7840244.6 7924155.7 8961695.5 12633881.5 11072522.8 6824550.5 11407752 8668792.7 7356033.1 10912255.5 8517938.8 5267621.3 5156386.4 14675105.9 12978820.5 11755286.2 10814707 14826426.4 14419996.9 8979777.6 11780403.8 5851897.1 19524502.5 11043884.6 17218800.7 5390815.5 5878829.8 1488298.1 8596482.4 10240207.1 11733495.1 11484832.5 7521435.6 8598428.9 8905775.3 14690740 10488405.9 9891425.9 25168985.5 16330640.6 350.9454_25.1 C19004 Lythidathion M+Cl Unique NA 350.9454 25.1 4 351.0077_24.4 6769695.3 0 4405691.2 4384024.8 8492660.7 4668192 10886355.4 8829348.6 4467576.6 4690600.3 10223286.7 10205407.5 6627335.2 8323005.5 10545162.7 7854577 5725306.2 4452429.3 3529111.9 5778372.4 5593276.4 8767035 9704793.8 9736083.9 4639683.9 3740018.2 3324482.3 10272852.3 6047116.7 3755007.8 5462020.5 5549771.5 6952327.8 8536489.7 5308039.4 10083339 4264535.1 5962625.6 10330185.3 4037942 2946431.2 4677779.2 4328104.8 6907789.2 7976118.6 9896699.2 3800914.6 4204483.5 4597529.4 4616664.6 0 0 0 0 4794532.5 5519324.8 8351409.8 4749983.4 9640182.9 9971246.6 4256339 8284534.5 9978908.5 11205721.1 9735040.5 5237745.4 6708678.7 11295791.4 6918585.4 7210831.3 4416007.3 4037066 4097468.9 4139391 0 0 6399021.8 8538930.5 4564478.8 4468698.2 4796313.3 11605487.1 2551473.5 8556182.6 8756968 6547462.6 3974660.1 8290735.6 3957334 7300747.3 9547912.8 4487937.7 3398755.4 5775297.7 3599726.1 7738776.5 3874021.1 0 0 0 0 0 0 9377852.1 5098192.8 10749110.8 5395530.8 4028072.1 4241865.2 5345988.1 8173297.9 9378376.3 5370943.4 7756111.8 5711176.5 5444726 4525380.8 11192831.5 8152037.5 4256342.6 8343806.3 5623703.8 4217596.7 2600824.8 4060680 4163990.6 4837363.3 8077335.8 9794217.2 8539161.1 8703566.8 4105348.2 5053450.3 4719264.3 4610171.9 9276248.2 9955878.2 3038938 7812692 8817416.3 8749324.4 3959175.2 8439248 8439562.3 5164089 9931962.4 0 0 0 0 3923338.5 3934988.4 8409236.3 8984216.6 7902297 7347346.3 5004468.7 11018728.3 5107679 5151428.4 5293669.5 4668470.2 7914131 4897217.3 4481558.5 4863004.3 3989626.3 5289787.7 8782823.1 11734629.6 10963271.1 6844097.6 9030289.2 4462323.5 4094923.7 6566066.6 5517664.4 8847214.9 4940887.3 4642710 4539067.4 6192997.7 7592947.7 5570102.2 9134109.3 4557013.4 12486252.7 3960209.1 12269118.1 4615801.8 5148106.4 9212154.6 4329737.5 4544142 5573978.7 9737963.2 3612598.5 3743764.7 0 0 3066009.6 2619095.6 5079575.1 10590897.9 9490996 8936038.4 9992151.3 9659692.6 10939760.1 5067376.1 4574959.2 7667513.4 5753022.1 7911132.8 4834463 9581452.1 5638163.8 8040987.4 4347044.6 5847093.6 4276819.8 5029427.8 0 0 5661111.7 6340949.8 8461238.1 10744122.5 11910641.9 5792643.5 5187288.8 0 6130893.8 6958580.9 2947486.5 4070288.9 5875666.3 10680263.2 5746185.3 4585896.3 8298155.1 4615767.9 7370547.5 3579585.3 3627407.9 0 3243757.7 351.0077_24.4 C11226;C18932 Fenarimol;Triarimol M+Na-2H;M+Na-2H Multiple InChIKey=NHOWDZOIZKMVAI-UHFFFAOYNA-N;NA 351.0077 24.4 4;4 351.0132_27.9 0 37403388.6 24160501.6 26440146.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39949977.8 26342826.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27845914 16746502.8 37576542.2 56923396.4 36282844.8 35485804.7 11672858 0 0 0 0 0 0 0 0 6595873.8 0 0 0 0 0 0 0 0 0 0 41052596 41884864.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25554304.6 30848462 21972040.4 34780761.6 35633254.2 12415030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18016313.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23740918.3 32437325.9 38444317.1 24318561.6 22682686.7 11862197.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47850565.6 13261201.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24849239.2 21179222.3 32120775.8 37309835.6 29659775.6 28789316.2 0 0 0 0 0 0 0 15393334.6 0 0 0 0 10236508.3 0 0 0 0 0 0 0 44005803.5 37449257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16782529.9 0 0 0 0 15773020.3 13199588.2 25084146.8 0 351.0132_27.9 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 351.0132 27.9 2;2;2 351.0212_38.7 0 62979206.7 49982546.6 51285982.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57368811.5 59028485.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44524578 46290761.5 76407238.5 79116943.9 56783157.7 59407978.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54405123.5 58105861.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46639003.9 53939197.7 79120246.6 76753002.1 59320894.7 57559489.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51347809.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49745052.2 60410203.9 80719162 70873987.9 57434059 32117445.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60632276.6 40236530.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55383054.1 53401239.4 74898127.2 79967378.9 56575776.3 55924709.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59240011.1 60893854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40717990.6 44188694.4 68941421.5 0 351.0212_38.7 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M-H Unique NA 351.0212 38.7 2 351.0309_44.3 0 8001864.9 1395755.2 1471306.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507604.1 1479166.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1586746.8 1621622.2 10798960.2 9278218.2 1289088.4 1160927.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1351705.8 1284852.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406158.4 1533522 9764848.5 9588063.2 1057556.6 1285184.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1167067.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1303694.9 1280176.8 8338991.8 10825429.3 1131032 1997074.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705702.7 1729161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651955.9 1872381.2 9871220.2 8201035.5 1357607.1 1247363.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1252189.4 1411704.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1468535.2 1555101.9 11722906.8 0 351.0309_44.3 C08169 Meloxicam M_[-0] Unique InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N 351.0309 44.3 2 351.039_33.6 0 18110948 22956510.9 23144817.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23298725.4 26156446.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18755014.2 19025271.6 19919495.2 21748316.9 29806869.5 30508884.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22663064.5 24553002.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20705299.6 20622998.5 19877834.5 20806708.7 21743468.7 23472350.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22421548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27835343.9 32137698.3 27709103 21826951.7 24026409 13010633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26333019.7 17026203.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26319284.8 25303921.5 23528425.4 21331302.3 25708594.5 28222355.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25399146 27050419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19782744.4 20850373.5 17872913.3 0 351.039_33.6 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M-H Unique NA 351.039 33.6 2 351.077_78.3 0 4993341.7 6377433.4 6372164.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7165741.2 6991304.8 0 498736.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1388517.4 0 0 0 8151570.8 8166390.6 6349470.7 3891080 6925319.8 7603429.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6900519.7 8484234.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5362120 6070260.2 4345431.5 4372659.6 7121178.2 6270658.5 104586.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6845896.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10582801.2 10183757.8 6768074.7 5220918.7 7685725.9 4298798.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7018843.1 5467690.8 0 0 0 0 0 0 0 0 0 0 0 1393410.5 0 0 0 0 0 0 1483027.5 0 0 11508877 11003737.4 5134287.7 5903614.1 7974477 7714442.9 0 0 0 0 0 0 0 942560.7 0 0 0 1405387.5 0 0 0 0 0 0 0 0 8881390 8714366.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 933182.6 0 0 0 0 7929852.8 7787337.4 5915922 0 351.077_78.3 C00438;C04209 N-Carbamoyl-L-aspartate;3-(Carboxycarbonylamino)-L-alanine;N3-Oxalyl-L-23-diaminopropanoate;L-alpha-Amino-beta-oxalylaminopropionic acid;beta-ODAP 2M-H;2M-H Multiple InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N;InChIKey=NEEQFPMRODQIKX-UHFFFAOYNA-N 351.077 78.3 4;4 351.0851_64.3 0 0 378157.9 338368.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288644.9 0 0 364898.8 340344.7 374807.4 0 0 0 0 298413.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378353.5 641294 350329.2 160379.2 2347193.4 0 0 45462.1 0 0 0 151896.2 0 0 0 0 0 0 0 0 0 0 0 0 0 141310.7 150524.5 0 0 0 0 0 0 0 0 0 39340.4 0 0 0 0 0 53308.4 71336.6 0 0 0 0 1932934 121316.2 271265.9 361788.5 190011.4 2708566.6 0 0 0 134449.8 0 88670.3 0 0 0 0 0 0 0 84095.3 0 0 97657.8 0 174607.9 0 0 0 0 0 0 0 0 0 162112.9 139827.4 0 0 141901.2 0 0 0 0 0 0 0 0 0 0 387438.4 275148 580380.5 25091 0 1467383.7 0 0 0 0 0 0 0 0 0 0 0 0 180951.4 297720.8 0 0 0 0 0 0 0 2331944.2 0 0 0 0 0 0 0 67111.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 946045.1 434662.6 179898.5 179484.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151593 203714.6 0 0 0 0 0 0 0 280557 0 0 0 0 0 0 1730146.4 0 0 0 0 147919.5 0 355450.3 0 351.0851_64.3 C10880 Savinin M-H Unique NA 351.0851 64.3 3 351.0928_97.7 0 2340261.2 507022.9 571977.1 0 0 0 0 0 0 1234872.2 0 0 0 0 0 0 0 385184.7 0 0 0 0 172997.4 0 2204111 573477.7 990723.9 0 996729 0 0 496858.2 0 580469.8 290712.6 214976.5 0 0 0 0 0 199170.4 0 0 0 0 0 2562198.6 686869.1 345950.6 740644.6 969584.3 945677.4 0 0 0 0 0 0 0 0 0 0 0 258552.2 0 0 0 0 249059.3 487408.2 0 0 1094832 1169379 0 0 0 0 261435.4 0 0 0 0 0 0 0 0 0 0 231771.7 346369.5 0 0 0 0 868169.8 2981122.5 614007 550375.4 903806.8 879258.1 0 0 0 0 0 0 0 1356108.9 0 239336.6 0 62556.5 0 1117312.8 1407784.2 0 0 309367.7 2176211.3 0 836507.9 0 0 168173.5 0 51303.7 0 0 1043080.3 124049.4 0 0 1081664.9 0 0 0 0 0 0 587618.2 0 0 0 1800790.3 1396901.9 868378.6 455216.8 476600.6 529650.1 373650.7 837788.6 340283.9 0 0 224010.9 560813.8 0 0 0 320543.2 0 1696459.9 922202.1 0 0 567335 0 0 330380.9 207374.3 677606 642728.9 2857194.9 2894841.1 0 0 0 0 376065.2 0 472056.5 0 0 0 0 0 0 0 0 0 0 0 0 1123014.5 1229441.6 608822.4 319100.6 936714.8 891470.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1256280.3 1089966.1 213632.6 0 1118063.8 0 0 0 0 1279098.3 0 0 0 0 0 0 473248.5 0 0 0 0 691813.6 665968 627414.3 0 351.0928_97.7 C18467 Hexythiazox M-H Unique NA 351.0928 97.7 3 351.1624_143.9 956467.2 994498.7 1088945.3 1127567 1781581.3 1429244.3 1779390.6 1281867 2681132.3 855791.6 3046146.7 2268718.6 260571.3 3546699.4 3493733.4 2582926.4 1638841 2396306.3 2520992 734218.5 621464.7 3674328.5 1616887.6 1565758 763171 1226624.8 1266312.1 1776559.6 3325461.5 3112310.8 2006469.8 1283672.1 3227438.7 455850.5 6718389.8 2513541.4 1719872 0 5413278.8 1486182.3 2378796.9 2647522.5 1662097.6 1278618.1 1115167.9 1896460.5 3466342.5 4603655.3 656940.5 1094081.7 1416652.3 1715575.9 1310816.4 1696144.1 2206950.3 1356092.2 3257074.7 3417466 1518939.4 1332272.6 1749496.1 1901722.6 1034802 1979862.6 1692577.9 2017511.2 3752839.7 1831225.5 1936181.1 1066411.8 1751890 7905309.8 2986407.5 873892.3 1778281.2 1832114.2 6603980.7 1319542.2 1259995.4 1325784.7 1943932.9 1778172.9 1391716.5 992187.1 1507854.9 3894873.1 1362973.1 1512298.2 800234.1 0 1136052.7 2659257.2 1518515 1237938.6 1337489 1705010.3 1433794.4 1754319.9 1696727.4 1845361.1 1503850.2 1352339.3 1347784.3 1505080.7 2826452.1 2818826.5 1283103 762704.4 3326080.3 1933892.8 749807.9 2315936.3 941832.9 0 4612650.6 895467.8 2165243.6 1794039.8 672441.2 589957.5 663619.9 2124971 1678775.3 1423111.9 566014.3 1834764.9 975431.6 1277282 3904185 689349.1 3231823 4293152.4 5251835.9 2749365.3 2739642.3 4687210.7 884761 0 1711769.9 3325578.2 3211586.9 1156664.5 773168.2 4727701 3484069.8 885717.2 1506150.1 1463633.5 1262627.2 1589364.4 1444292.3 1470216.7 1311189.8 1324811.4 2032934.7 1188625 810046.1 1660213.1 1335871 2064150.8 1342059.6 2900055.7 932806.6 796738.5 1756259.7 5210332 1269838.4 3102708.7 2127084.1 1451864.1 1217973 950622.1 1510597.9 1427907.9 1467122.9 6449070.6 983754.2 2354732.6 2563940.7 2559280.1 2093961.5 3269347.9 2892047.3 6942356.3 1899887.8 1002715.1 2582772.6 1264378.7 1825400.6 1172073.8 2575216.5 310947.9 1449513.3 3068204.4 1330927.8 3741102.8 1781306.8 1818028.2 1684961.2 1479695 1434428.6 1571797.9 1636850 1689497.8 2421419.5 3070985.1 1855979.5 664283.7 4271970.8 1006547.3 3885525.9 887573.5 2463386 1917664 562160.2 1801194.3 4665019.6 722121.6 0 2800255.5 2895349.5 947608.7 1379021.1 882276.2 4534550.8 0 2729422.5 608795.2 1862765.8 2887218.1 0 3733427 1507361.2 1799573.1 0 2698988.4 1486112.9 5893032.3 1912453.2 1557256.3 1446138.7 2619179.6 1626913.4 878553 1343367.9 1665711.8 1114860.7 351.1624_143.9 C15055 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate M-H Unique NA 351.1624 143.9 2 351.1812_91.7 176506.3 15054.6 0 0 277636.4 350824.6 244343 278211.2 373940 346589.3 56154 164623.4 149090.2 329430.8 190605.7 112018.6 216306 287398.9 53686.1 0 297379.4 537891.3 204723 108240.2 200548.9 0 0 0 499904.3 0 124613.3 335018.7 0 267646.2 381337.6 0 103547.5 218870.2 482071.9 135310.2 253846.8 99054.1 32722.5 243582.9 207156 407538 120214 390663.6 0 0 15708.3 0 0 0 170748.3 326388.2 214695.7 215791.3 110560.1 0 352611.3 0 0 192231.5 336216 261781.8 394286 0 133700 613809.3 0 116216.5 321637.4 88717.2 0 0 447334.7 0 89432.6 210067.6 72841.5 193599.7 0 0 281859.8 275760.7 321062.4 113779 132978.9 0 0 177181 0 106583.2 124188.5 43522 0 0 0 0 0 0 0 221419.6 0 172594.2 479741.5 0 362758.7 117853.4 0 0 217221.3 0 229147.8 0 131601.8 27982.4 276301.8 275757.4 119789.1 68233.3 194827 0 0 0 0 180531.4 0 0 0 0 116033.2 0 0 0 282360.4 0 320936.6 235187.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183145.4 360821.9 107902.5 0 146875.5 131839.8 555254.4 0 0 203823.1 282913.6 309410.5 187279.3 0 0 226301.8 294785.5 0 0 0 0 0 0 125541.3 94614.9 0 0 139743.2 0 0 410810.7 0 0 0 120116.2 200036.8 0 0 109877.6 0 0 0 0 0 0 0 0 127742.5 0 0 94461 210796.1 179231.8 157640.7 177906 356193.9 0 354697 132906 200714.1 0 0 0 0 0 0 193800.1 471879.8 0 0 0 146431.7 0 148610.3 0 0 0 0 0 0 0 596966.2 0 168573.1 0 120990.9 0 0 0 0 0 0 351.1812_91.7 C07853 Clidinium M-H Unique InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N 351.1812 91.7 3 351.2017_231.8 2407264.4 0 0 0 1081009.6 0 0 0 0 877084.9 0 0 0 408990.1 0 0 520236.6 670403.8 368224.6 1438495.1 2047711.6 330515.8 1164025.4 0 697071.9 369323 0 375027.2 0 0 834827.1 0 692880.1 1490904.3 0 398709.6 1188930.5 714282 0 897525.9 0 406936.8 0 1273844.7 1499971.9 0 874971.4 0 348241.3 394928.9 0 319477.9 1590469 455296 0 375996.1 1325283.2 1284088.8 406543.8 938656.9 668060.4 714434.6 0 0 572820.8 1192181.9 0 333535.1 822163.9 1450091.7 600615.5 2428302.6 329830.8 0 1491738.9 1012072.5 280709 0 1125883.6 1427170.5 593024.2 684212.8 701363.9 0 497228.3 0 874355 0 932307.3 0 0 746737.4 656524.6 631358.1 728621.4 754299 2307341.3 584341.5 587190.1 272802.4 177336 407270.7 259192.2 0 2541138.9 1105008.9 768670 1738442.2 1231123.9 1691605.9 0 709869.6 1128756.2 0 1530071.1 0 1089300.2 369941.3 951010.8 697604.7 0 858675.6 940618.4 448586.8 1259088.3 1094822.8 641878.4 444267.9 740203.5 654276.1 0 1755324.8 982203 1103245.1 394539.7 345649.8 0 0 795691 1360671 0 1776134.4 0 0 403693.1 740790.3 421142.9 384089.9 130646.2 165170.2 614005.4 452462.4 176642.6 0 0 0 1164303.8 1300517.4 1101545.1 1154083.6 285918.8 0 733398.3 2260699.5 500510 1358843.1 1738452.7 1305244.2 381757.7 538945.5 1338481 0 0 496351.7 567306.8 0 1900218.3 589296.7 1517659.8 448424 850509.9 0 697316.3 992642.4 1127931.2 1433400.5 321663.9 0 146066.8 918966.9 0 0 738418.5 1507761.5 1172311.9 411243.7 813698.9 629238.8 217335.2 317779.2 429449.9 551957.5 790571.1 0 0 1068439.4 1145148.8 0 380494.9 1219739.8 824256.4 0 701768.3 489803.6 929292.9 816443.1 1517636.3 1172071.1 0 612699.4 3102401.8 0 431829.4 439403.1 1755851 0 610565.8 483111.4 1313212.5 400086.2 0 675798.9 0 1085288.4 0 1173404.6 0 840219.4 1213922.6 1713026.6 0 0 544355.3 610995.3 487224.3 386278.2 666113.4 351.2017_231.8 C04707;C04758;C04835;C06439;C13802;C18171;C18176;C18848;C20214 (5Z13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprosta-13-enoate;(5Z13E)-9alpha-Hydroxy-1115-dioxoprosta-513-dienoate;15-Dehydro-prostaglandin D2;(5Z13E)-69alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-513-dienoate;Prostaglandin E3;Prostaglandin D3;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 351.2017 231.8 2;2;2;2;2;2;2;2;2 351.2177_85.4 0 48446817.2 47389119.9 33565616 0 0 0 0 0 0 49318494.1 0 0 0 0 0 0 0 13377718.6 0 0 0 0 8925564.3 0 45259793.8 52605363.8 0 0 48025285.1 0 0 0 0 0 19791028.7 0 0 0 0 0 0 0 0 0 0 0 0 43492763.2 38271578.6 49770422.3 47598693.7 53015176.9 50969399.5 0 0 0 0 0 0 0 12442511.8 0 0 0 0 0 0 0 0 22908848.5 0 0 0 53657231.8 0 0 0 0 0 11757173.4 0 0 0 0 3097188.4 0 0 0 0 0 8319890.8 0 0 0 0 0 40402871 49692842.9 44571210.2 27108652.5 52544322.5 42580080.2 0 0 0 0 0 2574547.8 0 0 0 0 0 0 0 9135032.3 0 0 0 0 0 0 55377387.1 0 0 0 0 11186838.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32474058.2 52227007.2 38851171.2 32379826.2 26725477.9 0 0 0 0 0 0 0 0 0 0 0 7197393.1 0 0 0 0 0 0 0 0 0 0 49821759.1 0 8092655.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53418338.8 63706804.9 33880699.8 33650613.3 0 53165120.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36474626.3 44071747.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47355873.5 22412505 28883236.2 0 351.2177_85.4 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 351.2177 85.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 351.2207_255.9 140955172.9 86765859.8 98124001.5 90200853 80817350.9 70125140.7 44301602.3 72871312.9 85866783.4 147029102.7 90815687.2 71734574.6 84761352.2 54306998.4 68493075.8 79824937.2 83854176.2 91584856.2 109032109 129665104.7 149696053.6 81795625.8 40361021.4 74176707.5 113049366.7 98229688.8 90441862.3 103080017.2 107238994.4 106605026.8 112793714.4 100873351.9 123062816.3 131732935.4 58385660.3 90954804.5 112405430.1 108407631.2 54203176 144231489.3 28069905.4 116590832.1 156464202.1 117159669.6 138854895.4 61012694.9 113862233.4 78765839 105545253.4 105223647.1 82073839.1 72222229.4 99585889.5 96906759 91374753.5 81420538.4 147015352.1 132708161.9 79012834.7 98262407.2 99882115.9 118343631.2 72655312.3 77343573.5 95560675.5 113285958.3 35259889.1 58470612.3 114426212.7 130961840.4 116975309.2 127419509.3 65064082.4 103308855.9 94258130.6 92336286.7 44754815 72960474.4 146444476.8 145570670.3 85882733 94528524.1 112895964.5 92311055.3 66310477.5 32387544.3 85846775.8 63317080.9 110292907.7 116275280.1 51040049.6 81155736.6 86870912.4 82614907.2 132847521.4 133081025.9 169895132.7 95750535.4 98160521.4 69158197.5 60270514.6 76547391.9 77327788.9 56031530.7 134156558.3 92874129.5 112492381.4 99141559.2 141108938.7 123920943.1 71265619.6 101805288.4 111835516 92583673.6 149605798.9 66209181.7 124332274.7 110075115.3 120307103.3 110982769.3 36361177.3 129264601.9 108647155.1 97897121.1 118152736.2 150847553.9 93738756.6 85182244.6 113888452.1 92999003.8 57651628.4 143629154.6 124526979.1 131040246.5 92866995.8 86718623.2 102808521.9 37884240.6 113597986.9 138862853 68501115.1 106818534.3 45623318.6 45773140.4 96083669.8 118824708.4 107098383.7 110295231.6 77609543.2 60922786.6 91224618.7 98741275.3 75121654.2 59625734.2 82401794.2 71459446.9 110713427 99150344.5 94832534.7 115642587.5 79230253.4 58756397.2 93798557.3 139373815.1 107806971.7 85139594.8 120182221 125161508.5 88869988.4 84627353.7 105966396.3 52296312.7 77645787.3 116148695.6 113281937.1 60515216.9 157250128.7 69668517.2 162889549.7 89263725.8 103622334.9 62905768 82171164.5 151216258.5 147015804.7 116351074.8 101329487.4 80080752.1 69033269.4 139344832.9 25610967.4 98424577.6 132149775 150672768.5 147254891.4 73057681.2 130301952.4 79362002.3 60660111.5 65941500.5 86985103.9 91662796.3 121972104.6 116640777.4 65051567.4 88551331.9 109703017.3 70475811.4 61084938.8 100751049.4 84432047.9 111167452.7 115591939 69609834.8 119427718.4 85895702.5 169846892.6 114669695.1 105104915.8 95563713.5 148768750.7 109107484.4 97169698.4 99143075.9 133511031.3 129608498.3 74177967.2 78046050.4 133571440.8 97200843.9 164558336.6 134532172.1 90281675.4 108736627.6 17402946.3 109365199.3 26581050.6 137694834.2 107214381.4 102619430.3 25860264.1 125155780.5 73353582.6 101867670.4 99228003.2 71517439.5 95670471 351.2207_255.9 - - - - - 351.2207 255.9 4 351.2211_188.1 951103.9 2272527 1573893.4 1388336.9 1001814.7 1022258.3 1955056.9 479735.8 423832.9 400431 0 507377.7 431185.2 1645583.7 1200506.5 317590.6 356334.7 2016218.8 293508.7 862137.1 574483 434454.5 302586.4 295051.7 1972914.2 909809.9 970279.3 766703.9 1547583.1 0 1352431.9 553829.5 145206.6 433832.4 409776.9 572338.9 279819.1 508701.8 386229.4 346501.7 2156528.5 537436.4 840266.7 595097.2 474420.5 3954520.3 506547.1 641130.2 1574640.7 1008455.1 0 637013.5 1218790.8 1026712 694201 906693.3 949209 824367.3 454651.3 459156.4 830491.8 981893.1 1123554.4 1578152.1 744914.9 491196.7 578710.6 513390.4 932856.3 4686616.6 1352945 407238.3 380434 627348.8 1302317.7 1203175.7 4099712.2 1173241 437592.6 1020197.7 1036287.4 1438850.7 824348.2 629365.1 427266.1 370559.5 461887.5 405511.5 966468.4 563873.6 389575 853674.5 446834.7 615368.8 370708.4 539163 1737969.9 1062891.5 1242531.7 572571.1 540955.6 1134384.9 1394618.7 477510 1205186.2 495207.1 2575279.8 435497.7 354866.5 456481.4 315004.6 369217.3 294900 377496.4 449509.5 430218.9 4052037.5 307747.7 1420279.6 295099.1 563445.3 494253.8 885222.6 1402993.1 721981.5 2541945 374660 1866365.3 1176791.1 374521 2971857.2 1115905 603150.3 720316 2195859.5 1569754 1052437.4 693671.6 467499.8 280533.3 470535.5 465706.2 929040 634907.9 538697 416848.3 1182966 1280418.1 1269785.9 478681.8 1490333.5 1737549.8 1261416.7 510491.4 344933.5 1741217 1236513.3 461599 519814 402982.3 357474.9 352362.3 754730.6 1113951.6 258971.6 945397.7 336426.9 378390.5 361608.5 1464426.2 795609.6 384727 312506.9 1496197.7 1934360.3 1448284.4 2215205.1 943178.4 367199.2 466408.7 862941.5 743710.1 412605.4 367328.2 359638.2 477523.9 495081.4 656588.1 367264.5 960989.3 294838.6 1675296.9 565617.5 1505646.9 365724.4 660056.3 4373413.2 3017214 1375359.7 2296398 1605770.4 1842693.4 540416.1 1142236.9 939266.3 204816.2 3924053.4 706704.7 427531 670177.3 973142 167717.2 511572.3 777840.9 832252.8 648827 384445.9 591135.3 1434209.8 563594.1 207160.3 901855.6 1464270.7 1504605.2 534131.1 433621.2 954766 500094.9 806705.1 820443.4 518112.6 641085.2 755716 1390100.6 396159.4 610509.1 923452 484042.2 961755.9 1117256.8 605117.9 220497.9 423613.3 2399925.4 2457529.2 420599.9 570767.7 351.2211_188.1 - - - - - 351.2211 188.1 4 351.2451_236.1 1615529.2 4508661 4280015.7 4095930.2 1046253 1738250.1 218380 1214065 695655.5 2443331.6 2073945.8 916406.4 630247 615737.8 845954.1 1148622.1 1190663 1169332.8 1899877.5 1920470.2 0 621110.2 163892.1 1949648.1 1315641.7 4636383.2 4265351.4 1477478.8 735486.5 2087524.8 1919805.5 1488665.2 2087205.4 1164427.6 1891735.7 1241800.5 3204943.2 0 542826.1 1401035.3 0 1476284.4 2237504.1 1309277 1555095 1363437.2 2028267.4 613436 4274204.7 4054033.5 5824633.3 4894300.5 4964388.9 4929865.9 1873236.6 754589.4 1670873.8 1754014.2 816102.3 1154466.3 1439751.1 1461723.9 859745.2 1294886.3 1321728.3 2573704.7 1022462.9 1172547.6 1077134.4 1202569.5 1277002.3 1508772.8 923088.4 1677649.4 4621519.3 4766127.6 435288 960678.2 1517452.2 1634366.1 1079040.9 1119656.3 1696433.1 0 929687.5 889078.4 1169458.7 863249.9 1264967.4 0 842900.5 1041471.3 795853.6 1016601.9 956580.6 1363817.5 2519867.2 3997833.4 4269793.6 4758957.9 4467717.6 4455757.4 4625683.9 776603.1 1909933.6 726045.3 1219283.6 1103709.4 1003845.3 1970288.9 0 767307 0 0 2175555.7 0 3054095.1 1759529 1434420.8 992418.6 356409.6 2581761.1 917558.9 4357983.6 1539131.6 1247444.5 898618.6 680876.3 962369.1 1242571.7 0 2002771.6 2541287.3 1194883 709009.3 1201376.9 1146153.3 0 846689.3 869199 1622158 1499823.5 400157.1 490321.9 2331073.5 932074.7 4865107.1 4913743.2 3954094 4380313.8 3557820.4 3878756.1 0 1072105 0 0 0 0 848700 1213215.7 871655.9 1008893 938484.2 1525233.8 2048961.6 3078496.9 1159751.2 1768562.3 972689.1 432075.9 785486.5 705441.9 0 4101539.2 3919467.9 1258886.6 1208333.7 0 2276723.1 1438943 1240912.8 875008.1 849818.1 1423670.2 1203375.4 0 0 614835.2 914104 1537529.6 0 778314.1 1005912.4 1410423.9 1535728.8 1108081.5 5216048.1 5002752.5 4278348 4058334.1 4092306.3 4015717.2 1496244.8 0 695815.9 1142708 1101166.4 785178.6 1069807.6 786238.5 463366.1 0 1385333.6 511400.9 996206.3 0 3977702.1 0 0 873154.9 0 0 3923044.4 3617853.3 1048358.7 1497928.6 1274901.1 711740.4 1329117.8 0 0 877736.9 1142120.4 1523793.6 0 0 0 1510676.6 1080958 0 0 0 786811.5 3896180.3 3599342.4 4273196.1 765183.2 351.2451_236.1 C14933 17-Propyl-5alpha-androst-2-en-17beta-ol M+Cl Unique NA 351.2451 236.1 4 351.2518_289.4 23525804.4 11373806.2 15170286.3 14057094.4 14157175 13453890.7 8552471.5 15628555.1 16190121.4 26711706.1 23240684.6 16313022.4 17334952 11177338.6 16127276 15990953.4 16211785.5 15639620.5 22830826.4 21598746.8 22873526.7 16268363.9 8003166.9 16770655.2 22923558.7 15734904 14008956.4 20150176.3 23178000.7 17763812.2 17676435.5 17044115.8 18033174.8 19621591.6 10928261.4 17738139.9 23698082 24001265.3 15050101 25063804.5 5251164.9 21087930.9 25742011 17528032.3 22470199.2 13214459.5 16143188 16258805.2 15963489.2 16840391.1 13415475.9 15942480.9 19159589.6 19250747.4 21509195 13260549.1 25515560.6 22178845.8 17334480.5 19151263.8 21906545.8 23206725.2 15230325 22134842.1 21463045.5 21350731.8 6197619.1 13620851.1 19649634.3 21121677.4 22661933.6 21766928.4 9537277.2 16070543.5 18939668.1 15242206.7 9147883.6 13804347.4 25600002.6 26402145.2 13364644.5 21100071.4 21945770.9 15758196.9 10791803.9 8681930.4 14007168.5 13379849.5 19109602.3 16181745.8 12783926.2 12799635.3 13834031.2 14824635.6 20917634.7 21865056.4 22800242.2 15102631.8 15424286.4 14512237.2 13129146.5 16051961.4 15499290.9 15477981.7 21915294 18009903.4 25535019.6 19213470.2 23012241.7 21536117.6 19337849.9 25370754.3 21446950.1 16481061.3 23913154.6 12188813 19470819.7 19486825.4 21508992.3 17592077.5 8968635.8 20301687.9 18406641.2 14772736.7 17277743.8 23916633.3 15733935.1 16643013.4 20451818.2 14804433.1 14086779.4 20346705.8 19113178 22379430.2 15214266.8 21301571.8 20191967.2 7335266.6 21454036.2 21722314.7 14292803.6 8377040.6 9310814.1 9337852 19360704.5 19937219.2 16877237.6 16586056.3 11993656.2 9144252.4 14700596.3 14503001.4 16731737.5 14436769.4 16683479.9 15752512.5 19063231.3 13690831.8 11776368 20222987.7 13265145.3 17012720.1 19089446.8 23310105.1 19998627.6 19684491.7 18162362.1 22633295.5 23701629.3 14012642.1 19038709.3 13619320.3 15089525.1 19475932.7 14427349.6 14787875.3 19740036.9 15355509 21987447.2 16009248.6 24060960.7 14608366.5 15104326.9 22025851.3 21492055.1 12880488.3 19922355.7 10755733.9 17212753.8 23302227 8786763.9 13905902.2 34842184.2 22636928.7 21466815.3 15707461.4 19978549.5 11947286 10286997.3 11196976.9 13207175.6 14630491 20320789.1 16921521.2 16916290.7 19346131.5 17781624.3 19366399.7 16509744.2 14222400.2 18459838.3 25168035.1 20080682.1 18036398.8 20624693.3 16712256.4 25715152.5 19527829 17113302.1 22365787.9 25578130.4 14480353.7 16676773.9 17045422.2 20778064 26163619.8 14819008.5 17036834.5 20668535.8 17959391.2 22404047.3 20672097.3 16110716.3 19485383.7 3922268.2 16060362.8 7924843.8 26543044.8 14815842 16750187.8 7144938.8 18745954.6 15937042.9 14688909.8 16899046.5 10789773.4 11233031 351.2518_289.4 C09137 Montanol M-H Unique NA 351.2518 289.4 3 351.254_249.8 30294739.2 42758106.3 50046086.3 47569525.4 24328941.5 25244577.3 14385121.9 26429223 21490462.6 51490151.4 44909399.7 18763473.5 20513329 10851207.2 23426119.1 30375838.3 29995796.9 32031391.5 30484230.9 51828943.6 57930545.4 15558219.9 12047319.2 36769692.3 29550242.1 54035761.7 51655585.8 20508786 16929179.2 45104468.3 36518134.4 37164032.2 37485880.5 35709344.2 14652912.2 23190106.5 49689022.4 24764659.1 17430232 36900227.9 1140171.4 26324002.6 47872517.8 34406395.8 33158870.6 17071504.4 41303434.7 22353633.3 41666617.1 41798100.9 45967463.4 46104196.7 53896688.6 53033875 27757910.9 19323503.3 41865007.1 34091191.4 25916430.5 21942499.2 27927306.1 37614205.1 19366534.1 20689742.7 27145826.2 45780884.4 15401436.5 23286350.2 42125756.8 41884346.4 35914603.8 38305163.2 14075144.5 33348915.9 54541864.2 53359385.4 11926892.5 15991673.7 40614015.5 37888378.6 25689704.4 26311557.3 29622770.1 28048891.3 18922059.9 11578701.3 24156297.3 13241417.5 20326966.8 19407386.9 14231808.5 25722932.3 26421551.3 20242710.4 34940787.9 38902821.5 61718290.1 50069810.2 50516915.7 45721540.3 40229935.3 47545511.1 45821233.8 16274137.1 56492510.3 29252351.9 43702207.9 27085800.2 44434785.5 37725857.2 26012461.1 22683253 39528361.6 24414867.3 60686428.7 15551144.6 48112972 36315722.5 32043567.9 27493482.9 6950270 49215223.1 34116761.9 46462803.7 32191778.1 47728983.4 21184427.5 25566852.7 30357738.9 24460666 16066256.5 38184781.1 48280555.5 28323837.4 21988003.9 18549453.4 31829091 9152122.3 26794124.1 41042814 24553092.4 27336994 9408856.4 12258986.5 34636210.2 36265365.7 49754068.4 49989835.6 38663299.6 40773517.8 51725455.5 50651126.1 15183003.1 16886127 28369220.3 20637762.5 24556429.1 21195179.5 19922779.9 33326959.8 14550325.1 24725387.1 28388188.6 45341116.9 36708753.5 29443971.8 33873118.1 49022447.1 20785323.6 23721530.6 32159919.9 16876344.8 16534855.1 55177955.3 52489632.2 20784248.6 46899394.8 20827971.6 45277606.3 27656820.2 23512803.8 16279760.8 33306464.6 34814717.2 48104506.7 21653534.1 29923370.8 18959878 18361307.9 39670196.2 11106984.8 22207517.8 35206756.2 54864306.8 39051020.6 22374801.9 64895797 41433960.3 45549073.6 39465882.8 49558320.1 50130635.6 37537046 35512236 22625065.1 27445505.7 30792483.8 20435558.5 22192861 22163341.4 15733544.7 18927703.5 35006664.1 19662264.9 35128504 17221478.1 72536064.6 21393595.9 22850569.2 26700533.2 47973361.5 27158892.1 46155110.3 46799460 37097360.7 48043488.2 25837338.4 25599328 34900504 19535936.7 35444624.6 28516536.2 24708862.8 38392622.3 16242967.1 22764881.8 6621420.8 54637425.3 33161228.8 30911079.4 7097147.2 42114674.6 23696934.8 49453526.6 48205061.1 40929289.9 20349509.1 351.254_249.8 C09137 Montanol M-H Unique NA 351.254 249.8 3 351.8664_139.2 0 0 166352.7 166695.1 139457.2 267376.4 225468.4 240955.4 249255.6 276349.2 153177.2 175505 155003.4 229656.5 241393.4 198669.2 202328.9 160743.5 354485.4 165470.5 231276.1 268169.5 173408.3 235471.8 268606.3 99090.2 274092.2 310155.6 365802.9 332644.1 138851.7 190548 275585.7 125364.9 231325.1 188728.2 284621.6 272899.2 241625.5 284619.3 292588.3 345527.3 616818.9 290381 379783.5 372429.9 294199.1 286036.5 229684.2 278848.9 0 0 116793.5 0 188009.9 236469.5 307197 170994.6 314743.5 261007.8 273994.2 166089.2 307613.7 187344.3 160633.5 508462.5 147320.2 309662.6 292228.7 244253 254212.2 261265.9 253179.3 335532 110523 131368 201500.7 397154.9 379601.8 302434.2 368818.8 334954.2 271443.5 191840.4 263309.6 257109.7 197520.3 432382.1 188446.1 224459 170147.1 329889.2 175992.8 174562 219311.9 402670.6 264520.6 89101.6 247303.8 189686.5 152970.5 100568.5 244332.9 174717.8 286539.7 191006.5 253189.7 322777.4 137349.3 320411.1 443653.8 301260.6 181389 288804.9 298625.7 113524.2 354900.4 328343.4 214427.5 230281 260811.3 176282.6 321560.4 165827 266737.2 321156.7 334395.2 276638.5 225738.3 373439.1 333606.4 315347 358457.1 121989.1 356284.8 432278.9 311768.1 0 204568.8 180227.9 163018.4 219340.5 226612 121152.4 179583 301923.5 123769.9 0 184840.9 126320.7 286306.8 203573.3 114484.6 273724.4 180406.8 84270 207661.7 209657.1 293322.1 340775.3 229077.3 229775.2 418552.5 202541.9 277116 148582.9 152799.6 302177.9 318692.8 103301.4 217529.6 155422.2 291677.9 246069.8 219749.5 112166.7 164404.8 343064.4 296558.5 245538.8 322632.9 143147.8 157839.2 335683.1 314305.8 295717.1 359208 156818 466604.1 246195.5 260869.8 327091.4 401566.7 277042.2 260018.6 393325.9 246126.6 255043.9 0 0 145791.7 155027.4 193829 426673.5 133647.2 192781.2 191264.6 353287 179860.7 329659.9 310024.9 172405.5 213958.2 377006.2 407955.2 262392.1 216846.7 197231.1 254863.3 190158.2 383774.9 215674 0 168133.5 223477.3 293954.7 415040.9 349738 278925.7 371079.4 115674.4 260530.3 217290.5 116507.4 0 176705.3 161498.4 218661.8 441141.1 270873.9 278626.4 322479.9 301082.8 88622.2 216914.8 247119.4 251721.5 351.8664_139.2 - - - - - 351.8664 139.2 4 351.997_36.3 10833837.7 20665102.3 19427465.8 20881283.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29330263.8 24908933.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27313285.6 17246948.4 29123971.6 37388591 42454472.4 37123226.3 3421968.5 1919066.7 0 0 1269380.4 1774813.3 1023885.2 0 3140464.3 2770742.6 2119827.9 0 1122168.7 0 4344542.6 2057293.5 0 3907384.2 2136631.6 0 40441904.2 35529904.1 3559425.3 2256028.7 1196611.4 2690051.4 0 1431895 3181858.2 6841560.9 4820203.6 0 1760492.4 1700566.9 0 0 719836.2 0 567694.7 0 1280600 1435561.2 0 27860328.1 26356347.7 29408680.1 27031354.1 20890246.9 20809926.6 3144587.6 1624980 2167399.6 0 2053506.6 2116287 0 0 0 0 0 2246205.2 0 2584513.6 0 0 0 0 0 0 21809020.2 3454867.4 0 0 0 2248014.4 0 2401873.8 0 0 0 0 0 0 2061518.1 2009323.8 2005128.8 2426936.9 2015394.7 1895121.2 2104460 2491004 0 47693187.3 50091524 32106012.6 27781981.2 26354113.7 18490743.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31483027.6 22010103 1349050.5 0 1083349.9 0 0 0 0 0 0 1621193.8 0 0 0 0 0 0 0 0 0 0 195226.3 28703402.1 18467756.3 30393924.7 33051380.4 28732384.5 32818867.6 3449932.7 308277.7 0 1683681.9 3096695.1 0 1704220.2 206200.9 0 0 4805480.5 0 1341853.1 3000485.4 0 2060212.4 6632873 0 0 1839177.2 42077735.8 34643776.6 3485670.1 1985680 2233949.4 767897.5 1464321.7 0 3897384.8 0 2036204.9 1636076.4 253786.5 588570.4 0 0 0 0 0 0 0 33170750.7 27568924.7 23766183.4 12338440.2 351.997_36.3 - - - - - 351.997 36.3 4 352.0147_31.4 0 26338452 23165808.2 21973005.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26725304 22736842.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22565475.7 19948365 22715117.6 30705931.2 23092715.2 18607699.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23389495.1 21987988.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18232897.3 15593092.4 16815160.6 20392674 15356014.1 16012397.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19114765.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13185260.9 14226936.8 17458385.3 15922281.2 15319139.6 11342906.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20675010.4 13162104.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20374477.2 17654670.9 19493596.5 16083907.2 17072426.7 17652249.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21029559.3 20930766.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14744788.6 13224849.8 13693914.5 0 352.0147_31.4 - - - - - 352.0147 31.4 4 352.0244_43.6 0 7791967.8 3727457.6 3366915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4011443.6 3939891.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3581118.4 3680768.5 9796767.1 9291364.4 3783175 4041107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3438130.7 4170483.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2938471.8 4915369.6 9724082.2 7944095.8 4967030.4 3477697.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3253033.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3435538.5 3209770.8 11030711.4 9518111.2 3566753 2487684.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5061186.7 2768999.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4398530.6 3277508.4 10649001.2 9840380.5 3635847.9 3703874.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3685905.9 4416501.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3183344 2803694.8 10235746 0 352.0244_43.6 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M_[-0] Unique NA 352.0244 43.6 2 352.0848_39.3 3525501 7324801.7 5020995.5 4897133.1 1076914.4 9049616.1 19627857.8 6353218.5 4395685.8 603878.2 8510363.8 0 2373297.2 9429483.2 8646180.5 5035068.8 379530.7 1526644.9 6754730.4 2994882.9 351560.5 1908451.1 18354135.5 0 8322532.4 4733408.5 4802570.4 5060061.5 1902509.8 8068523.1 0 8198926.5 15458383.2 86661.5 15333841.8 11347310.6 0 7796972.8 7100697.3 5004938.6 5867089.7 0 7275873.4 2944540.3 881911.7 16020068.4 6415178.1 6028206.1 4678978.1 4220497.9 12331326.9 8901472.6 3317517.3 3532830.1 8441916.6 21470609.9 3556535.1 3955470.1 9035253.9 3091762.6 2911349.3 4710667.8 16991480.3 8044687.8 3099524.5 3157949.7 1402758 2126310.8 8837416.1 2294274.6 4318295.6 0 5076447.5 17499270.4 3833208.7 5065150.5 0 5687499.7 2286682.1 3662324.1 0 4057831.9 5542000.8 2734186.5 4621200.5 1640225.8 4454595.5 5378206.1 3961163.6 2118535.7 19183730.3 0 13212831.2 18018418.4 2588487.4 2283489.9 1244071.7 3060858.6 3254391.6 10199033.8 9700715 4642560.4 4273517.2 1976584.6 1782740 1879118.9 2412755.5 1810481 1798250.8 1745601 4062240.9 14275380.7 4283813 6061301.1 0 12438305.2 2218089.4 4167270.8 1789920.8 2609214.8 8864527.3 4529661.1 4631150.8 3916841.8 2638941.5 3246721.4 10850459.8 4423824 1095302.9 1519743.7 7067539.7 22088854 7630422.6 20310690.6 6421996.2 20818853.3 2705541.6 2407427.2 2528919.5 2356963.9 5330433.8 15995944.4 8108103.8 7135335.6 5907826.8 3484103.7 5213969.3 5408633.4 9469039.1 9787752.9 4428805.9 4968802 4468629.2 45758.8 5769988.8 9395791.7 1678424.6 12112257.3 8481998.6 1289916.6 12801631.1 9260741.4 1936771 1543996.9 1735230.1 27772235.3 2060596 10356352.4 7097921.8 2319800.2 1087722.8 3879930.1 12565499.4 3708128 4540760.3 5078165.1 2171827.2 1475380.9 2163719.2 5335641.5 8003573.4 15945401.5 10286774.1 4312242.1 405244.9 11281797.8 678348.2 4784296.9 2363760.4 10286576.2 7957845.7 9350376.7 8783050 510769.3 217751.6 5395657.7 7359259.4 4766480.3 10702597.3 10400149.9 3498978.5 4066863.9 1910545.6 5370764 17342000.4 2391213.2 4641031.6 3964073.7 8689255.8 3456778.1 3350883.5 2706443.3 2961798.5 1913560 3808329.7 3509870.6 9612169.1 717023.4 4305616.6 16437876.9 4106167.3 4276593.9 3310349.6 3495629.4 5050040.4 23863370.8 1536956.6 4394637.9 7222656.8 7205770.3 2362742.5 7614443.1 5773320.6 7531285.5 6903036.4 3193440.9 3489187.9 24997047.1 5105249.6 4097285.2 10078509.8 2431150.4 4075679 4404643.8 4264864.9 10426052.1 4929912.1 352.0848_39.3 C09634 Rugosinone;13-Dioxolo45-gisoquinolin-5-yl(2-hydroxy-34-dimethoxyphenyl)methanone M-H Unique NA 352.0848 39.3 3 352.1666_144.6 0 186653.8 212889.1 242889.2 295214.5 173588.2 223621.3 147470.5 345616.2 207905.9 615000.7 407132.1 283806.3 673060.3 585190.5 520431 321425.6 491700.1 490616.4 222541.3 109382.2 748865.8 312583.3 293950.6 161346.7 267866.1 224995.8 363834 644321.7 599516.6 368777.6 257270.6 613124 116470 1540563.7 459088.3 348549.5 195243.9 1036003.9 457699.4 446474.8 498272.5 572728.7 301349.6 220649.6 115127.2 629744.3 864457.2 217599.3 222867.5 263792.7 265293 238970.9 247480 383647.7 325081.1 655620.3 624246.9 397094.6 267885.9 260001.1 479569.7 311944.6 463460.1 295956.1 527404 683136.5 350573.2 354576.5 326104.9 375246.3 1580276 521480 145937.3 265716 299522.3 1344392.6 577888.5 271962.6 235858.8 317625.1 293841.5 350277.6 144867 211370.3 730204.8 202958.2 340028.9 184196.1 0 465661.9 452392.1 371515 203480.3 265373.7 341086.7 305030.7 205324.2 229785.8 301158.7 226743.9 204691.8 208721.2 200574.4 535065.8 506500.4 148448.6 200534.2 703354.2 410950.9 160939.6 417129.3 343577.3 63552.8 917364.4 78659 407647.5 257653.5 0 251936.8 114843.8 354236.5 391037.2 238500.9 0 302385.7 206313.2 261522.1 798130 299168.2 608039.3 842989 1072226.3 485571.8 536934.9 912751.3 233844 0 293918 679735.1 609650.4 210313.5 182797.9 903797.6 697886.9 288540.1 204107.7 197127.9 156914.4 227083.6 194944.9 113200.1 0 126329.4 708944 188192.6 346814.1 436402.6 346148.4 356027 270414.5 542599.4 208427.4 285549.9 455915.4 1016023.1 291340.9 555981 302173.7 405412.1 146613.8 93436.3 195387.6 265604.5 177157.4 1276838.3 0 369926.4 430356.9 645766.3 352008.5 588239.6 501345.1 1295726.3 460771 0 278590.9 260574.7 260591.8 235767.5 459320 0 303197.9 544939.3 302364.3 680229 228828.4 322651 231858.3 170716.8 163163.4 110119.9 352030.3 911103.8 635416.7 364657.7 489751.5 0 771747.8 262691.1 689506.7 544711.8 0 509026.5 26575.7 446565.4 781770.4 0 232631.6 618242.8 446315.5 467321.7 125470.4 223665.3 701982 769936 384359.2 0 182591.6 475714.8 22855.2 533994.8 393924.9 177870.4 0 404009.9 257175.1 1004500.5 502283 135185.3 293754.7 663468.7 335527.1 109330.9 90629.4 148217.7 93251.2 352.1666_144.6 C15055 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate M_[-0] Unique NA 352.1666 144.6 2 352.2108_157.6 0 215919.9 0 0 56970.9 0 43609.2 0 66192.9 58771.6 94984 181225.1 0 163805 124552.6 0 0 0 54070.5 0 60292.7 0 36815.3 37781.6 0 0 0 52276.5 69111.9 0 0 0 82421 154867.2 0 59567.4 57210.1 0 0 0 131627.6 37712.6 0 0 101507.5 0 0 67884.9 0 0 112072.6 125030.8 169955 129112.2 17037.6 0 0 0 0 0 0 66876.4 0 0 0 0 0 0 86197 0 42650.9 0 0 0 106233.5 0 0 0 179521.5 0 178752 0 0 0 83036.1 22267.5 81964.5 0 36883.6 48759.2 0 31028.9 0 0 0 0 0 0 0 85065 171034.1 0 0 28574.6 0 0 170648.8 0 0 0 0 0 0 0 53348.4 0 0 117663.2 0 44885.6 0 141951.5 100732.3 41636.5 74790.1 0 93978.5 92236.9 82353.8 0 0 0 0 0 0 38839.6 159933.3 44889.1 0 0 0 65298.1 0 0 0 0 6655.3 191968 83592.1 162312.6 0 0 0 101266.9 0 0 0 0 0 0 0 0 0 0 56582 126776 0 0 25881.5 0 0 0 0 0 0 193082.2 0 0 0 46319.4 0 0 0 0 0 0 0 0 0 0 0 0 45686.1 0 0 0 0 113544.1 38380.3 0 0 0 0 0 0 0 0 0 0 0 0 0 57697.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2108_157.6 - - - - - 352.2108 157.6 4 352.2213_84.1 0 8822088.1 9936925.7 10666992.9 0 0 0 0 0 0 20958761.9 0 0 0 0 0 0 0 4305391.6 0 0 0 0 3227628.2 0 10947939.1 10072560.1 2250983.8 0 10341420.3 0 0 5853065.9 0 0 4560328 0 0 0 0 0 0 0 0 0 0 0 0 9753352.5 7971128 7454847.1 12040521.2 10620400.6 9969040.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3603092.5 9814808.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530719.1 0 0 0 0 0 7183648.4 9668928.2 12567245.4 11021828.6 10314913.5 10137351.1 0 0 0 0 0 0 0 0 0 0 0 3717665.2 0 2101186.7 6398079.4 0 0 0 0 0 11244367.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5620733.5 9639960.4 0 0 0 5491391.4 0 0 0 0 0 0 0 0 0 0 4328294.3 0 0 0 4675569.8 0 0 0 0 9572942.1 0 3918077.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17496184.2 0 11953344.2 7385282.3 11333032.4 11236395.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10370281.9 10275884.1 0 0 148940.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11212478.5 10586652.7 6615184.9 0 352.2213_84.1 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 352.2213 84.1 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 352.2241_255.3 21385318.2 12998262.5 13732573.9 13804243.9 11681467.6 10180901.7 6403234.6 10558258.5 13047430.1 20802261.4 0 10467718.2 12956109.2 7748929.3 9911810.7 11842133.4 12337861.5 13944392.7 15343345 19313930.6 21808030.3 13691820.1 5838154.6 12890737.3 17027193 14986431.3 13456233.4 15285168.8 15919514.4 14961144.5 16910900 9991574.7 16688005.9 19951707.9 8304336 13208167.8 15355910.3 10878684.7 7312431.4 21444651.1 3942899.9 18367941.1 24089857.7 17056111.8 21140720.3 8693140.2 16872976.6 11450142.2 15509116.8 15465297.8 12308755.9 11111393 12109907.6 14056542.9 13508355.8 12975280.2 22366449.7 19898334.8 11788365 14863912.4 15288346.8 17482950.7 10604699.6 11890156.4 13955949.5 17029908.3 4532594.2 8609306.7 17413037.8 19910104.4 17035040.9 19194024.1 9614631.7 15225005.2 14544847.3 14457349.2 6721879.4 10523870.9 22332570.7 22241226 12879649.1 13841600 17071271.5 9363749.8 10334173.3 4477553.1 13465803.9 9244324.1 16416154.4 17736120.4 7451692.2 12213641.6 8764724.2 12566306.1 20583219.6 12545844.1 24880383.8 14071756.1 13675364.7 10920980.9 8962459.3 11483972.5 10709790.7 8435563.8 20552826 13886276.5 18892974.6 10526342.6 15206384.8 13363790 10986141.4 15096632 17971768.3 9628254.9 22076526.8 10276756.1 18752394.1 16835644 18640364.3 17090388.6 5334637.1 19751066.8 16490050.3 14457691.3 18037863.8 22898731.5 9065886.3 13028644.2 17437375.3 13829293.6 8647013.8 22208881.9 19189115.6 20345401.4 14101694.5 13396132.9 15291115.2 5675840.1 16909895 20604266 10396241.1 16335320.2 6677676.6 6723027.6 14566841.3 12735920.8 16634541.5 16886726.3 12151159.2 10432387.8 13635611.8 15708650.6 10943116.9 9261712.9 12612906.1 10395838.1 17398505.8 14619542 13785204.5 18029663.6 7826685.6 8680563.1 13997300.5 22164621.4 15937511 12876702.5 17917044.6 12374134.5 13336341.9 12685434.7 16137702 7825859.2 6814821.2 18156110.4 17663278.8 8996795.6 22755806.4 10326214.8 25024931.5 13656517.5 16064190.6 9533649.5 12509264.9 23252477.1 15273449.9 17398439.5 15874521.7 12127826.8 10260854.2 22247357.8 3209314.1 14143883.3 20150585.6 23472397 15362050.2 11204414.7 20432832.8 11792124.7 8825229.3 10011373.3 13403665.5 14271315.5 19168457.6 18029010.2 10293752 13765518.9 16684894.4 11588337.8 9294868.8 15026989.3 12998331.2 16759064.1 17605729.6 11099905.1 18155826.7 13131337.9 25852270.2 17465301.2 16210397.5 14188897.1 14563379.6 17125673.9 14951664.1 14717825.4 20227917.2 19417539.7 11153327.5 11523701.7 13225166 9283989.3 25336903.2 20461287.1 14209733.5 17226926.6 0 10488157.7 4287099.6 20899210 15814720.7 15970302.2 4022599.7 17303302.4 11378769.9 15006438.2 14795552.9 10680676.3 13999383.7 352.2241_255.3 - - - - - 352.2241 255.3 4 352.2246_188.1 233803.6 448761.8 0 0 180012.6 330408.4 366826.8 90010.2 0 487206.6 0 86269.7 132903.4 281182.3 188814.8 110479.5 145454.8 311942.1 21578.5 153797.3 509733.8 180760.6 49356.5 226209.1 345817 0 0 99239.1 344256.9 0 274314.4 83872.6 8633.1 117868.5 289607.1 9803.1 361247 154037.8 86863.6 227533.7 358792 10820.6 251346.9 121490.6 232885.2 661056.5 117617.3 201415.5 306306.4 250002.9 0 0 187821.6 154360.5 143843.3 193310.1 212645.8 187443.8 198152.6 85316.6 187517.8 252236.1 259278.8 357301 152610.9 145410.6 96595.4 175242.8 272319.2 1030757.7 209061.9 114098.6 139500.2 174294.2 174910.5 238418.8 788258.6 256508.6 81392.4 240076.9 69910.6 291858.5 234673.6 142961.3 184549.6 96351.5 87178.3 161004.6 242198.6 222926.4 134622.7 183014.3 142013 131520.4 98273.9 235412.8 352908.2 284407.2 244601.3 0 0 157265.1 140219.5 67339.2 275343.1 152272 528011.7 118014.9 110823.8 170188.6 109874.1 77665.8 198353.8 103484.6 53864.7 264219.5 871743.6 106570.6 272181.1 90740.9 147120.5 75158.4 214037.5 280925.5 191811.5 508161.7 151821.4 333621.3 180128.9 129761 499778.1 300481 318810.5 231316.3 377414 169465.9 295126.4 145499.3 110611.7 112233.5 160527.3 162210.1 182328.8 74105.7 151929.9 132556.5 638847.4 426976 138364.3 129895.2 188179.1 288807 206066 214609.1 41410.9 285395.2 192529.1 84355.4 43790.4 281136 77110.6 75297.5 301273.6 237312.9 252659.8 160284.9 74025.5 89726.1 186199.8 235388.1 141717 58600 43512.9 281162.4 475047.9 531482.5 741205.1 164832.7 366791.5 40096.8 89104.8 136337.6 69950.6 251757.9 82340.4 199677.5 171551.6 249066.8 242645.9 218886.6 80279.8 322052.5 113133.6 269709.2 274732.4 100197.2 692400.6 631086.7 230611.7 145548.7 416391.6 303741.2 222639.6 90976.5 116950.7 179330.9 613377.1 107021.4 66902.2 136730 279988.5 99801 293945.1 104707.4 232252.3 249573.6 267739.8 305425.4 193733.1 138256.3 293074.7 246624.8 540968.7 608703.1 48906.9 77869.1 664677.6 68475.3 94093 180673 269018 29382.5 236829.1 146487.9 185623.4 207015.4 145985.2 121388.6 6357.2 140045.2 144383.8 86209 128858.1 475892.7 372845.6 135000.4 144701.2 352.2246_188.1 - - - - - 352.2246 188.1 4 352.2316_186.1 0 0 0 0 102641.4 254154.6 153161.6 0 213005.2 792776.2 169072.9 213722.3 153794.6 118531.3 150740 0 0 0 226529.6 167458.1 234120.4 296389.3 133452.3 135856.9 0 0 0 170658.6 336085.4 0 0 0 205289.8 221124.9 226992.8 210595.6 0 0 0 194480.2 199107.3 241487.8 0 177056.7 656734.3 233124.6 151399.6 0 0 0 0 0 0 52999.4 194241.6 0 0 211870.4 355170.1 172078.3 0 73318.7 0 0 0 284168.4 104832 152753.7 433543.3 0 85235.1 0 231343.2 392550.7 33743.1 0 0 219816.7 0 0 320744.1 0 0 0 278004.6 113632 223424.6 207439.2 0 339544 125119.1 368381.6 0 434209.5 0 0 0 0 0 0 0 0 0 185101.5 0 0 0 0 0 0 183351.8 0 0 0 21860.1 196457 220759.4 267078 0 212623.8 0 260956.7 0 0 362706.4 0 0 0 20007.1 202607.5 0 0 466751.8 0 0 431817.4 0 0 154143.9 214503.5 0 0 0 264332.2 0 0 0 0 0 0 0 0 0 358742.4 512139.4 0 0 0 0 0 0 0 0 0 149369.1 458334.5 213454.2 0 0 0 0 0 0 0 0 53279.3 0 0 291541.2 60237.7 0 234117.2 138680.5 0 0 0 215688.2 0 276007.8 0 84478.8 0 0 0 0 0 0 0 0 0 0 0 0 0 217772 0 0 0 189005.3 0 0 0 0 0 0 0 0 0 0 214821.5 0 0 0 0 0 0 0 0 0 0 0 0 246159.6 0 0 0 250381.1 0 0 0 0 0 0 0 0 0 0 352.2316_186.1 C08012 Levomethadyl acetate;LAAM M-H Unique InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N 352.2316 186.1 3 352.2561_268.3 9336638.5 9998422.5 12391913.8 12885502.5 7538473.3 7684008.8 3516471.8 8542958.2 6914815.2 16031880.3 13607451.9 6282433.5 6862193 3366065.1 7840078 9047667.5 8568407.1 8409634.8 9613749.4 15290721.8 16541714.6 5858678.4 3199275.6 10851893.2 9829416.5 14379699.5 13232570.7 7302980.9 6727298.1 10582516.1 11074044.7 10650505.5 10742022.5 11069773.8 5419903.5 7488405.8 14961027.6 9089998.2 4346282.5 12381975.6 0 9100105.9 13580927 9245269.1 10574754 4961458.8 9261259.3 7507157.8 11918046.2 10731901.3 14188774.9 11081403.6 16296047.6 14360160.7 9164636.3 8879711 14504180.4 10075699.7 8836992.1 8409495.3 8737566.4 12952929 4535235.4 6612209 10267568.9 15603844.3 3938123.4 6351091.5 12944615.2 11873569.8 12837826.2 9351791.1 4976594.2 8400777.9 16299720 12623728.4 4018745.3 6012595.7 11889551.2 11782165.6 5423120.5 7810962.4 10947155.1 5508548.7 3034088.2 2648120.4 8310815 6329183.2 7000597.6 7833996.5 8272222.3 5401295.2 7068678.5 7021073.2 10108710.1 6535086.4 12637639.9 13193371.6 11961328.1 13498451.1 9320896.4 12249335.4 13956369.7 5710679.8 15818441.7 8333662.8 13377421.2 10876828.5 11100566 9454196.6 7543184.5 8929095.2 16761195.1 8503440.2 15756683.3 4675851 12496707.4 11314900 10165340.6 9614419.2 2209581.4 12397352.4 7500706.2 13281520.2 8265541.3 12227090.3 6040791.2 5895151 9835807.2 7548499.1 5628043.1 10148265.4 14189138.3 10436887.4 6173913.2 5956632.3 9074324.8 4034553.9 8078039.1 8289610.9 6164943.7 5466567.6 1573739.3 3172402.8 10252389.5 13996020.7 13330740.7 14245497.6 10326226.8 11897157.5 14923517.9 13678721.3 5687295.3 5893356.4 7429087.8 6869117.7 6915185 7408173.7 7358998.8 10343720 5845372.6 7058414.1 9284440.7 12967038.9 11610367.4 8168123 7874221.8 11356977.2 6638462.2 7590170 10511915.3 5656504.5 5737079.3 16393712.4 15483750 6425455.2 11202193.6 6430168.2 9182262.6 8369004.2 5665990.1 5546166.2 10658524.9 8615849.3 9610961.2 8560427.2 6113173.5 7391792.3 6940552.6 13337028.1 2624552.5 7695717.7 12851236.8 13030330.2 8543795.5 5787662.4 17799384.2 18908173.5 12963460.6 10786063 13234489.3 14161267.5 6478105.2 7322455.8 7619766.1 9201218.5 7794189.4 7089716 7459218.9 7094434.8 7326940.8 8712614.7 11238156.7 5818812.4 13574494.5 6334204.4 12797075.3 8770379.5 6642461.3 9339965.9 11327859.1 7337997.3 12784769.9 12782817.7 11386839.4 16187522.8 6538311.3 8646449.2 9025126.4 4242726.4 13221267.8 7803379.8 9655144.5 11776842.1 3590392.3 6958394.4 2252368.4 18287420.3 9022286.4 11095828.2 1627620.3 13205365.5 8033358.3 13709396.9 13464023.6 11628779 3291320.1 352.2561_268.3 - - - - - 352.2561 268.3 4 352.2857_187.4 450252.6 294890.1 522917.8 548039 755450.5 814943.5 696887.8 880071.5 868373.4 1093842.4 784119.4 503939.3 710859 466014.9 877222.6 591991.4 729998.5 1061728.3 717307.4 1060093.3 1302170.8 1130387.5 659965.3 971612 603996.8 506887.7 580131.7 505926.2 1006648.6 669727.1 935059.8 997365.3 909439.4 862880.4 984681.3 712285.5 1412413.8 510707.8 971895.9 1327087.1 331063 614557.7 1047521.4 912369.7 966163.8 835724.4 769987.1 1044812.1 482707.2 511578.2 379610.2 331484.5 602947.4 646476.4 696507.2 789986.6 847308.1 843781.1 914678.4 840994.6 826719.7 926990.6 677625.5 617048.8 890792.3 1000573.6 667222.6 601277.4 1010786.5 930552.4 795542.2 997266.3 891224.2 668785.8 646311.9 604056.8 670289.1 806495.2 1458382.8 623981.9 1252970.1 517929.7 535605.2 533442 516711.3 574649.3 768095 411426.1 1068820.4 0 687734.6 1474229 453427.8 672857.1 735586.7 1475986.6 880362.7 601485.9 647697.4 428163.3 392335.7 527353.8 546015 567315.3 1006227.5 710247.8 1166868.8 709832 1282240.7 920181.6 815181.3 813397.9 1054720.8 564989.7 1151562.9 457936.9 880356.7 877946.2 841920.6 783337.1 372593.1 1230142.3 1092485.9 575321.1 819128.2 1224405.4 0 871543.2 708960.5 725663.8 503424.1 732704.1 957327.4 909274.2 501416.3 563621.9 852076 0 787425.5 1288408.9 974603.9 610253.9 450114.4 483629.6 1168063.7 1162211.2 594199.8 532820.3 370073.1 360190.5 509981.1 545365.2 832590.8 346083.8 1133311.9 526317.6 777768.3 830089.9 712923.5 734310.1 758658.8 864416 1045103.3 942311.6 773947.3 1290916.3 639861.9 818374.8 565998 787335.8 769854.4 812057.3 617739.2 483087.2 505732.2 850094.5 1302224.9 720489.3 0 821981.8 552996.7 680520.3 775823.1 1010795.1 1238534.4 773208.5 1027633.6 725188.4 563396.1 629839.5 664615.7 690544.1 1560384.8 1395819.2 829686.8 693163.8 646910.6 704784.3 380341.6 378076.4 610703.7 595193.2 980239.2 856466.4 860718.1 1105458.2 796409.4 550417.6 588089.8 466519.2 882448.1 889692.3 770237.1 1023336.6 707566 728445.1 871297.3 918067.9 465703.4 974230.3 1210941.4 832557.4 566643 568004.7 804264.1 1044014 561380.4 792060.9 714474.5 0 1186247.4 595264.4 616587 787588.3 0 893461.7 464151.7 1250152.8 769484.1 665280.9 567526.6 1723022.7 952629.1 568507.3 548094.5 408829.4 597525.2 352.2857_187.4 - - - - - 352.2857 187.4 4 352.7607_23.1 4012246.8 12609846.8 15372013.1 15868777.3 902869.7 3720030.2 3590584.8 6041446.4 0 698071.1 8755447.5 0 4451612.9 846981.6 3073951.6 3202155.5 1776606.5 4995312.3 7526047.4 3344388.6 5184296.4 0 1651685.9 1131951 3799111.6 15097056.8 15077878.9 0 4889746 5092197.8 6047383.1 6968139.7 5088454.7 2511619 5114283 4884223.7 1358974.5 4817363.2 1859558.6 4753928 3833080.4 1057906.7 4453876.2 3329817.5 1741470.1 3562097 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3057384 3247112 2744429.1 2222645.8 4013301.5 2161537 2834903.7 2583957.1 2969060.9 4856425.8 3655769.6 5017956.6 2977531.6 3955660.1 3033450.1 2428745.3 2990029.9 3426820.3 3314668.6 3229292.2 3235919.7 2385296.6 2580872 1378454.8 2858735.7 3930180.3 4472256.3 3023211 4148324.4 3771642.4 4718680.2 5047080.1 5561082.9 5749877.1 11522490.4 9759978.7 4632190.9 4345282.3 5068802.6 3092439.5 2588011.4 2643691.3 2055826.1 3899691.4 4559254.3 2823907.8 2046539.1 6316296.9 2372259.1 2282667.6 2705390 3318380.7 2823041 2639124.3 2462779.6 2576214.4 2247848.5 2925756.7 2223406.1 4821224.9 3970404.9 3476760.4 4028077.5 1925271.8 2248697.1 2738094.7 3748037.5 2522013.9 2528950.6 2401442.5 3608465.2 3639603.3 3088733.7 5956549.8 2556470 2932763.7 3990140.9 3816828.8 5447498.3 5092180.9 3213104.5 1984500.1 5587200.9 6147131.6 10175196.6 10926967.2 4513127.6 4632166.2 2820718.5 3099771.2 2144568.3 2120961.6 2631905.1 2981472.6 3203219.7 2563554.4 3724203.2 3187733.5 2157246.3 3936528.5 2546062.4 2357672.5 3776917.2 2535394.8 2435311.4 2624004.9 3979875.3 3666962.3 4785245.1 4768932 4696483 4103832.1 2710568 3711892.8 2617350.8 5667637.5 2623135.5 5639468.6 2783439.5 3541382.1 0 2879690.7 3197340 2831038 3393987.5 2319648.5 3194856.3 2513688.7 4090467.2 4526153.7 4599320.1 10576128.1 3032835.6 352.943_25.2 - - - - - 352.943 25.2 4 352.9885_19.3 226155.1 1799573.5 0 185544.5 243603 291902.9 529421 1647683.8 567522.7 684753.9 272351.9 352165.6 280423.6 224414.1 266000.5 367364.6 884454.5 244822.5 233369.3 0 315283.9 2222458.7 2197176.7 270195.3 245776.6 285987.6 224123.7 618695.3 0 208354.8 213491.7 250990 985730.6 905111.4 1188961.6 1135421.7 233110.2 98024.9 628152 162367.7 189904 97495.3 202624.7 203225.2 177885.8 0 561889.3 203850.9 0 275080.9 3377884.2 2415973.6 0 0 154005.8 131136.5 185408 265456.3 139819.5 156666.6 320355.3 231260.8 857273.7 1782856.4 231636.8 164254.2 187789.2 156224.7 15210 158314.9 100442.2 84929.3 135648.2 1142741.8 0 0 1304147.8 361457.4 1019471.2 1927750 232202.7 208493.6 1194037.6 165174.6 0 99291 765568.1 1858219.3 0 107184.2 1313562.9 91211.1 79106.1 0 121188.9 41467.3 1014173.1 0 1676836.2 1493343.2 1399298.5 4733538.2 0 329583 649562.6 711561.3 365953.7 346807.5 338069.7 326974.3 370883.9 300300.5 488866.7 680005.6 373270.1 363096.6 392686.4 342139.4 316645.4 320750.7 335988.9 395122.9 322866.9 937663 1111675.8 274048.1 0 1583529.8 376887 765506.1 312394.3 316068.3 344068.5 344267.1 324309.3 327773.5 355109.8 0 345724.1 322337.8 359216.3 340950.5 352020.8 897095 370618.8 423152.3 0 0 1361319.1 2034438.3 309618.3 0 499582.7 371614.1 0 2607739.4 352471 424002.3 486463 536432 371971.8 475795.5 501294.1 374719.8 498672.3 726111.6 224727 392432 522921.5 502773.2 348600.7 489240.7 592828.7 326733.4 245945.1 550167.6 545107.2 0 496214.2 410233.3 404270.1 432057.4 1566828.2 547493.7 316856.7 307179.2 546489.2 431777.7 535190.2 652367.6 422239.2 406106.1 232610.9 355269.9 575872.6 366113.8 316496.9 319985.8 2305270.2 1917408.2 834065.1 1007039 323542 340869.9 327144.4 262475.5 348770.2 321855.2 326656.2 236299.6 274367.9 342132.8 0 209948.8 351721.3 330283.1 176510.4 319410.4 376214.9 288469 332461.4 328249.1 2003193.3 3493919 312765.9 333202.5 329233.3 356042.4 304457.5 391506.2 360799.9 1066645.3 290857.9 296488.8 0 299105 308651.4 831707.5 291583.8 316192.3 273284.6 272658.3 402989.4 948037.5 299993.8 2871231.2 0 352.9885_19.3 C18969 Chlorphoxim M+Na-2H Unique NA 352.9885 19.3 4 352.9966_34.8 14952890.3 28646264 27247349.1 26113617.1 0 0 667450.8 0 0 0 0 0 0 0 0 0 0 0 0 560961.4 0 0 345218.4 0 0 27402552.8 26810090.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22811289.5 22102505.7 27647984.9 40812497.5 33855017.6 33822314.2 4043411.8 2265412.5 0 0 2751304 2873994.7 0 0 3245629.8 3695487.1 3529546.9 0 3009359 0 5146098.6 2863096 2812968 2975383.1 3737819.3 0 32512670.4 35322784.5 3282303.2 4180113.1 2933323.5 3453735.2 0 2466711.8 4185291 5108891.6 5784882.5 0 3597327.3 2935189.3 0 0 3380798.4 0 0 0 2760353.3 3089309.3 0 30873905.4 28740797.8 34621089.4 29980831.3 21090939.5 21267899 2200190.9 0 0 0 0 1469661.2 0 0 0 0 1919347 1734755.6 1412673.8 1848844.3 0 0 0 0 0 0 22181898.1 2905528.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131784.6 1450919.3 1709982.1 0 2313837 0 35782543.8 37957134.5 32957293.9 28388836 26928099.5 22960827.6 1090450.8 1551303.1 484842.2 0 0 0 0 0 908041.2 0 0 0 0 0 0 0 927108.1 0 0 0 89083.7 29946441.7 26208423.2 2761346 976845.8 1275227.6 0 0 0 269102.4 0 0 218133.2 0 0 0 0 0 0 0 0 0 0 0 24080721.7 16676109 30308478.6 34334117.3 29491153.5 29777754.7 5921390.4 0 0 3214049.9 2490861.5 0 2094129.5 0 0 0 0 0 1322095.5 1953579.9 0 2119504 3231403.2 2007578.1 914582.7 1763556.2 34473855.4 31051836.6 3049778.8 2405733.6 2622423 2082752.6 1250525.4 0 0 0 0 1156029.5 0 1010804.9 0 1817735.1 0 0 0 0 0 27595837.3 26294680 29281273.4 16388460.9 352.9966_34.8 - - - - - 352.9966 34.8 4 353.0047_24.5 2568514.5 0 0 0 1764080 2720931.6 3191247.1 4521841.8 2197796.8 1574716.4 2552199.9 2498821.2 1302883.8 2994077.7 1908408.2 2241360.3 2726292.6 1812285 3507803.8 1389272 5365852.8 2783882.9 3502813.6 2466590.2 2186448 0 0 2456177.7 0 2010290.1 4806161.1 1566016.8 2005114.4 2304181.6 2753758.2 2749964.6 4272230.7 2675866.8 2417047.1 0 0 0 5453358.3 2126088.3 1818100.2 3164558.6 2134449.2 7003673 0 0 0 0 0 0 1972372.9 830094.1 3275180.2 6065756.9 1928112.1 3376171.2 1882515.2 3144738.4 4060573.4 3369844 3180459 2461926.9 2536069 2962012 3054200.7 1849095.9 863712.5 6032769.8 0 1754079.9 0 0 3438579.8 3388608.2 2598650.6 3691935.1 1459510 3608173.9 4091202.3 3571238 3511914.6 1613507.5 1984171.7 2346167.6 0 3004563.5 2505910.1 2280314.8 1150866.7 2355199 2789544.2 2184471.3 1413595.9 0 0 0 0 0 0 4287338.2 2030923.6 2978821.3 2988376 0 1505626.3 3475672 2213364.9 2895613.4 2242825.8 2836179.5 1472718.6 1674802.1 4214053.6 2120604.2 2839195.6 5716290.5 1813015.2 4058224.6 1386952 0 2544579.4 0 0 3001849.4 3203836.2 2414419.1 2494317.2 0 5918864.2 3556430.2 1902550.2 3822957.9 2962885.9 0 2446106.4 2079107.2 2438111.1 4690901 2549276.6 2087071.4 2659418.8 2229410.4 1536519.1 2084432.6 0 0 7418613 0 2201373.6 2216968 2267910.1 2584347.2 2253689.5 2984455.9 3266622.2 2117569.6 1880346.4 2673874.3 2058376.2 3621810.6 1916221.6 0 1506591.3 2112855.4 2758778.7 3188652 2498440.4 2024211.3 2142540.5 1797785 2392549.7 3513614.6 2867609.2 3163053.2 1966683.7 2180240.9 2829578 6044209 2122651.8 2101649.8 2823939.4 1791003.8 3224043.1 1488718 3216006.7 4920885.3 3190309.8 2531450.5 5857931 2334129.1 2376143.5 2343586.4 1165361.4 0 0 0 2549889.4 896477.7 2267960.7 3431456.7 3699917.8 2954956.5 2587863 3857399.9 3876044.7 2543541.1 2217012.3 3066694.4 0 2174213.9 2005111.6 3243038.4 1881702.5 3615691.8 2416928.5 2974815 3929645.1 2070950.5 1432701 593726.8 3323938.9 3313307.2 2427907.8 3731665 3714988.4 1294192.4 1440121.7 0 3062877.9 1542412 0 2460901.2 3091081.7 3169305.5 7459585.2 2110428.6 2274234.1 0 3851609.1 0 1582446.6 0 0 353.0047_24.5 C01359;C04109;C04478;C10107;C10122 PQQH2;Reduced pyrroloquinoline-quinone;Gossypetin;334578-Hexahydroxyflavone;3-Deoxy-D-manno-octulosonate 8-phosphate;2-Dehydro-3-deoxy-D-octonate 8-phosphate;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin M+Na-2H;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA 353.0047 24.5 4;4;4;4;4 353.0127_183.3 561985.9 5031710.1 4144491.5 3874132.1 450438.6 498187.1 451445.7 410393.9 456339.8 0 437659.7 382300.5 348994.1 336957.6 373785.9 410231.8 498386.4 342639.6 510369.5 0 426033.7 394060.2 417186.7 367224.7 354288 4975012.3 4265024.5 492118.6 0 482841.7 447124.3 441317.6 360289.1 349593.1 434190.7 417188.5 474115.4 431105.6 492920.4 510480.3 699483.5 0 548463.6 476250.3 696523.9 639219.3 649044.2 628745.4 3497132.4 3068770.2 4529049.2 6236829.9 4959996.1 4049953.5 460913 506518.5 624239.7 644046.2 502806.9 669718 214870.2 553920.5 450538.7 681875.2 103038.6 494852.5 627985.1 675293.5 368504.9 774821.2 419966.2 391055.4 463764.6 0 5334399.9 3968283.7 587495.2 706706 468118.7 522514.7 800408.1 773686.6 494475.1 674729.7 525132 195084.7 306625.5 302117.1 708711.3 488301.9 516555.1 459149.8 423283.7 281271.4 730997.1 487871.4 503265.3 2739577.8 1945049.1 2351476.9 0 3177679.2 1495991.1 1430416.6 1404981.6 579864.2 687292.3 1177046.1 113946.9 1630227.5 797304.4 77794.8 190168.2 635882.2 756933.8 1219086.4 1246027.8 1436916 1523635 582547 697337 1784194 1281958 0 1577845.2 1080159.3 1050634.7 59814.6 99769.1 1513174.1 803339.1 615449 594521.8 1478097.2 894612.5 0 1459272.1 848465 100847.6 712620.1 1530823.6 831688.9 186867.5 1374005.9 126870.4 1964055.3 0 0 3862569.4 1485045.1 1217117.2 578081.5 1355061.6 1463919.4 600308.9 1516657 440886.9 597849.9 1483455.6 425758.1 1644124.6 1337635.1 0 1690390.3 1886323.1 1527150.3 756827.2 1380862.4 1261641.8 1684356.8 757653 1711754.8 1827515 0 1310340.8 0 772270.3 1754931.9 1477927.5 1008788.7 0 652138.6 1811668.2 1521967.4 1931721.9 911752.3 2399597.3 0 2596631.3 265926.2 1738363 2137452.7 413204.3 0 909349.9 1068183.3 0 0 5424.5 741835.1 0 0 908542.9 1056672.2 929366.9 1070872.4 1059610.3 1002548.5 2067874.6 2486075.5 911571.1 360280.3 1180041.2 2328070.1 2610836 2378469.8 2049497.5 1007800.3 513836.9 801332.8 1911563.9 1638598.1 385521.6 0 1997146.1 1678583.4 0 2254661.2 1978121.8 1018065 2261657.1 106323.4 465642.8 1941929.4 783418.8 0 1800874.4 2200486.6 1066247.4 2539868.6 2194085.4 744651.8 777569.9 170101 0 0 1827425.7 353.0127_183.3 - - - - - 353.0127 183.3 4 353.013_30 0 239990201.6 160445813.3 175439551.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236712663.4 172830241.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158319950.4 151692941.3 149434333.1 281950050.6 234712805.3 151129673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216357507.6 135245864.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204882975.2 115804938.4 109164702.1 198218617.1 155020399.4 158915204.3 3753553.8 1342712.2 4883512.5 2060514.3 1493510.2 1948987.6 1302747.5 5720481.9 4667097 5680969.2 1482427.8 1950987.4 1466124.3 1238979.9 2822898.4 2652769.7 2115939.8 2129551.5 1234397.9 1448985.7 242316893.6 3197608.2 1509192.9 5125483.7 1742320.3 4463838.2 2432076.6 1376870.9 1389548.9 2311263.1 2159415 1629150.6 0 1441392.3 1252919.9 1550763.5 2098232.1 1482026.9 1569192.2 2097275.4 1272747.9 2057516.8 1298783.8 152409704.2 137086816.8 134460473.6 161055664.7 133599305.8 99820256.1 3565223.2 4995712.9 4223614.5 4385808.6 4547850.5 4981344.6 5184166.9 4794841.8 5875746.5 5568826.3 4801370.7 5159379.5 3735216.3 3988008.6 3928979.3 4471212.2 5415913.3 6529881.3 4466242 4227073.4 4497149.1 188746736.1 142558082.2 4542188.5 4014656.7 5945752.9 4292396.6 4373628.3 6719635.3 4596141.2 4656469.6 4374127.4 5450459.7 3741128.2 10155186.5 3644093.6 3929203.8 3950820.9 4540527.7 4505319.4 3923106.2 6136894.9 3916021.9 7155923.9 171230092.7 92247237 147246762.2 143398387.5 113723201.7 117150497.4 3584092.3 5717807.8 3602067.7 4920438.9 3980203.8 4628869 6971912.1 11758383.9 4176295.8 4161380.5 8636318.6 4220089.3 5259570.3 5957571 8148848.5 3644282.5 3594808.6 3691651.2 4620131.1 3736475.5 150483698.4 132569755.5 4276925.8 4908192.1 4695855.1 6231385.1 3630036.6 5046962.1 3598374.8 4536845.6 4625659.8 4632623.4 3657089 5936649.7 4638990.1 3609644.5 9923108.3 3583594.3 3482235.2 3469557.2 3495818.9 165459299.6 137966193.8 122670413 7965767.4 353.013_30 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M-H2O-H Unique NA 353.013 30 2 353.0344_41.3 0 271527.8 0 0 0 2379832.2 1087138.3 0 962618.9 376468 0 2928737.6 1226441.4 0 0 20355914.7 0 0 1933206.3 2018006.8 0 18808553.2 1081944.2 0 0 0 0 0 19483504.2 0 0 0 0 0 0 0 0 0 815125.8 1247119.3 802398 3923365.5 0 2246047.6 0 5188248.3 22414102.8 150018 0 0 73908.5 822530.5 0 0 0 0 0 0 0 0 5563957.5 0 0 0 5214088.9 0 0 0 0 0 0 0 1773049.2 16858390.8 0 0 0 2635126.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17376064.5 0 0 0 0 0 387200 987353.3 888014 894470.7 0 1992597.7 2110153.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872785 0 5533625.8 0 0 0 0 2460031.2 13285547.6 0 4048007.1 2039307.5 12365235.2 0 0 0 0 0 0 0 124345.4 0 6038742.2 0 1950996.4 1043180.4 2268159.2 2019716.4 0 0 0 5854522.1 0 0 0 0 2598080.4 0 0 0 0 0 5855774.7 3168887.1 0 2644897.8 0 0 3202218 0 0 0 0 0 2644550.1 4926155.3 0 2155162.8 3169368.8 0 0 0 0 0 3733437.1 4325536.6 0 8927477.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329623.7 0 0 0 221370.3 227435.6 9417741.1 0 0 0 0 0 1160297.6 0 0 493989.3 0 0 0 0 0 0 0 20868800.6 0 20031088.1 2040426.6 0 0 0 9596085.9 0 0 0 0 0 0 0 0 0 0 353.0344_41.3 C12393;C18485 Prekinamycin;Pyriftalid M+Cl;M+Cl Multiple NA;NA 353.0344 41.3 4;4 353.0742_77.1 0 2456009.8 1708900.7 2063374.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568041.4 0 1613826.7 1937986.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2696905.4 3331470.9 2300133.4 2263138.2 2191787.4 2447601.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2833061.1 3423833.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1938516.3 2287169 1273931 1399823.1 2206149.5 2394349.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716968.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4061836 3981581.6 1917034.6 1603617.2 2403179.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909647.7 1436334.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3927962.8 4175256.9 1534961 1277825.6 2919175.3 3022352.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2631407.6 3164026.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1834972.3 2472995.4 1131386.6 0 353.0742_77.1 C00896;C11022;C11023 Tos-Lys-CH2Cl;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 353.0742 77.1 4;4;4 353.0894_36.6 0 3336318.8 0 0 0 936832.7 2795752.1 858739.1 968179.6 0 1686943.6 0 922486.1 1315687.3 1960136.9 916234.6 0 872985.9 1685055.3 0 230262.4 0 2819722.9 2885936.4 1047594.3 3365862.2 0 2611452.7 0 1888845.5 1356400.5 1098571.1 3167546.7 0 6381928.6 2275262.6 932272.6 1383617.2 1238809.2 1151366.9 891675.5 0 5136675.5 0 0 2240634.8 943188.5 1163499 0 0 3403040.9 0 0 0 1534765.4 4015356.4 0 0 1232625.6 0 0 1520091 2850717.2 1186445.3 0 1858530.6 0 0 981367.3 0 0 1406730.4 719542.8 2456526.2 0 0 0 955785.8 0 0 1719415 0 1262914.9 0 1028602.5 0 974356.5 641347.5 0 1012859.2 5154687.2 1910466.2 2624107 2575565.2 1446695.9 0 0 0 0 5370718.1 0 0 0 646761.9 0 0 1628654.9 0 0 0 1836630.3 1886209.5 1813023.5 1210461.2 0 1699317.5 2028449.8 2150778.3 0 0 3089601 2431804.4 768856.5 0 1062138.9 1200877.8 2754598.9 409679.7 678923.2 1334002.9 1110444.2 6022777.1 2150303.2 2789173.6 889527.7 6657729.9 1782854.4 0 0 0 1185288.9 2901992.9 4005293.5 1594254.7 1271921 1105658.3 3949605.2 0 1359839.4 2168042.1 930452.8 1872367.3 2231944.8 1870960.6 1498932.9 1450290.5 322843.2 2111324.6 4154741.3 753134.1 2558832.6 1239127.7 887989.7 0 3522282.1 6228049.9 0 1315996 1058647 775295.4 0 1080091.8 2664362.8 2787493.5 2117289.3 7579284.4 1026710.8 1295800 1028535.2 1093191.8 1733880.8 3910127.8 1629273.4 3604610.3 1162473.5 1427259 1331509.7 908644.6 1277634.4 1414952.9 1471983.7 1216420.5 1734053.4 0 674183.4 1515576.3 2057495.7 2301687.1 3352386.6 2762804.2 0 0 981999.5 871099.5 3207008.6 1457806.5 0 0 1490655.8 887786.9 497450.8 0 0 0 0 0 2053378.5 1182616.9 0 3282790.7 1178203.9 0 0 2846366.9 840222.1 4127028.8 2210168.4 0 1477229.7 1560131.4 0 6324647.4 911234.2 1703299.3 0 1112857.7 1735902.6 5261974.6 2018711.3 1223547.6 1846724.6 1189417 1095934.5 0 0 0 1082344.3 353.0894_36.6 C00852;C01527;C08996;C17147 Chlorogenate;Chlorogenic acid;Caffeoyl quinic acid;trans-5-O-Caffeoyl-D-quinate;Scopolin;Biflorin;Neochlorogenic acid;trans-Neochlorogenic acid;Neochlorogenate M-H;M-H;M-H;M-H Multiple InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N;NA;InChIKey=XTZWWMZDVUKEDJ-SPEJKDPOSA-N;NA 353.0894 36.6 3;3;3;3 353.1046_24.2 5152998.4 2226239.6 0 2467479.6 5293612.6 3602047.2 0 4170049.8 1801364.2 3142818.2 2242374.1 2516178.6 3262566.2 2685042.3 3953444.5 2794521.6 2929342.3 3020942.5 2933129.9 3098632.8 2397509.6 3193430.3 0 4577789.6 3122324.5 0 0 2840808.9 3148547.8 1637792.5 3334726.6 1976619.2 0 2447379.1 3829405 0 2164353.4 3568830.8 0 3193734.4 1736673.7 0 0 3601597.1 4440512.6 0 2802263.4 3856163.9 0 2706939.9 3196938.4 3362528.3 1784018.8 2221142.7 2451596.8 3227817 1891737.9 2539703.4 2789692.1 3311275.8 3865595.7 3461508.7 3095191.3 1440139.8 3445876 4346095.1 3694824.2 2603280 3865784.6 3821694.2 3254591.9 2474381.3 3151074.5 0 2590207.5 3620662 2297180 4030988.2 4024367 2414562 4505147.2 4257078.4 4579730.2 0 2997463.8 2606907.2 3275382.1 3213237.9 3362712.6 3076864.6 1891070.6 4092873.6 2150693.3 0 3325108.3 2557219.8 2948520.1 1356845.8 5253342.8 2299598.1 2628711.3 4972755.4 4448867.9 3789979.4 2996721.3 1774775.9 3200443.5 3157674.7 3031197.6 3905998 3474094.5 5581319 3244375.4 2980661.1 3164082.7 3058577.6 3208498.9 2581009.7 2970418.8 2908456.7 3139914.2 2921216.3 3339063.6 2830066.2 1737328.7 3203879 3573954.6 2375720.3 3430239.1 3213242.8 4345180.7 2565042.6 2458430.5 2103268.4 4221911.1 2415825.1 2095519.3 1623579.9 0 2654326.6 2910680.3 3399396 4627411.1 1662265.3 2376703.9 4016531.3 2495122.1 2809460.5 3446862 5091342.9 4349537.9 0 3244677.6 0 0 0 0 3852109.3 2940197.3 2506671.7 3041205.1 3373048.4 2502412.4 0 0 4256004.1 0 2412469.4 0 0 2492315.7 2967244.5 0 6116629.2 0 0 3050241.5 3410964.6 2699516.8 3412036.5 3013074 2637619.7 0 2063540.8 3029392.5 2673454.2 1979706.1 2335624.2 3078844.4 2622203.4 2699610.7 2052162.1 3913079.2 3185167.9 2399743.3 4045686.2 2799074.4 0 2454634.6 2146763.4 3078930.1 4221918.5 3154200.8 6260129.1 0 2451109.5 2878711.3 2785865.1 2423364.9 2605340.5 2666543.4 4342482.6 3034213 3268953.2 3132555.7 2042939.5 2852873.9 3642182.1 3160421.4 0 3466579.8 2638987.7 2069834.5 3097172.5 3904057.7 3327651.1 2470788.9 3154651.1 4287401.2 3491524.5 4630653.8 2859090.2 2284908.3 2151166.8 0 2227146.9 3403133.2 2899517.8 0 2316693.6 0 2970421.8 3545846.4 0 0 2073893.7 4886371.9 353.1046_24.2 C10207;C10486;C10498;C10627;C10882 Cyclokievitone;Licoisoflavone A;2457-Tetrahydroxy-3-(33-dimethylallyl)isoflavone;Luteone;Hinokinin;Sesamin M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AWLFGFDTGPLHKG-UHFFFAOYNA-N;InChIKey=KCUZCRLRQVRBBV-UHFFFAOYSA-N;InChIKey=MMPVAPMCVABQPS-UHFFFAOYSA-N;NA;InChIKey=PEYUIKBAABKQKQ-UHFFFAOYNA-N 353.1046 24.2 3;3;3;3;3 353.1572_181.1 960609.9 321080.8 289610.1 331847.8 936745.9 249661.5 281076.8 260729.6 314379.7 0 333345.4 385618.4 321209.6 376723.9 294448.7 348200.6 316364.5 554470.1 333388.4 323962.5 288544.6 984290.5 188093 317452.4 283673.3 161674.9 325680.2 184016.6 347737.4 321627.9 330854.1 292326.3 335179.7 351752.2 720882.6 309330.6 200778.5 0 365437.4 428659.5 453909.5 247386.1 357269.4 410647.6 651208.7 560355.3 711426 785919.1 247741.7 173470.2 545131.6 544703.6 256326.6 500048.8 374665 336723.5 465504.2 436054.4 528076.6 185180.8 303703.9 307727.9 311898 0 303245.7 782791.5 392166.1 491714.5 293846.1 294231 786953.3 559161.7 338428.3 535811.6 305861.5 345235.2 530286.1 436999.2 334365.1 408041.3 868429.7 297924.1 398160.5 329075.8 402700.1 485088.5 566234.2 511774.1 423815.1 250145.5 697514 349675.3 0 199335.1 0 316253.3 433887.3 214731.6 181212.6 258544.4 199051.6 299513.5 245851.4 115545.8 306742 443794.6 353101.7 520578.5 224658.1 656119.9 301361.1 317404.2 276688.5 223099.2 440830 210214.6 0 230311.7 474982.2 324241.8 403475.8 556006 319765.2 183935.9 361303 0 629767.9 338508.5 270636.9 314341.4 675422 310615.1 697306.1 301867 369876.2 226028.1 204234 0 0 951921.5 661375.1 214926.8 593240.6 957659.5 365219.9 496660.6 328873.8 435341.8 125818.9 432496.7 239212.8 358653 164712.3 179747.2 1469457.7 307737.2 464812.6 426582.6 356695.4 413013.6 291729.8 413701.7 307893.5 449450.3 320710.8 659073.7 0 359380.4 349490 391347.6 455552.3 580477.3 390515.7 146366.2 164765.7 543669.4 363182.4 156119.8 208291 793081.3 409956.9 462900.4 328346.6 435857.3 367828.9 358874.8 261690.3 364767.1 367457.2 458706.1 413660.8 388416.4 309826.2 347269.7 249556.3 406129.2 291700.7 336390.1 292548.6 298928.5 304376.8 274613.3 327122.1 313872.9 1085255.5 487341.7 169076.8 384380.8 1067208 386977.1 330038.7 0 321023.6 369618.6 440273.4 456759.5 0 323788.9 238254.2 345691 540230.1 380078.3 317673.9 423061.8 198279.5 364373.4 306009 367346.8 393385.8 370725.9 0 162824 222231.6 388958.8 0 328649.7 455343.4 0 294508.5 571727.9 368698.9 305794.2 0 189946.9 450308.1 540740.5 366100.5 353.1572_181.1 C11708 Sultopride M-H Unique NA 353.1572 181.1 3 353.1787_156.8 353886.9 390148.7 374955.2 422990.4 604751 709390 344614 270665.7 1126918.1 307139 410595.2 419970.7 390770 753929.9 575811.4 406756.7 393393.7 766032.1 1056266.3 344276.7 231819.4 1057126.2 331081.9 489865.3 0 385714.3 389881.4 775998.2 757735.5 435153.3 492965.3 0 561041 225220.1 1177401.7 500774.8 663277.9 0 1395742.7 494553.3 856315.7 474635.7 673420.5 329992.8 1284091.3 748643.4 460773 1220503.6 373589.1 362792.1 287184 254538.2 443395.6 431450.2 370172.5 297861.3 931895.7 908528.4 401499.4 518653.6 489031 574314.8 282964 0 732720.8 630894.3 444456 396788.7 0 276197.8 740027.6 1759393.3 401499 0 480657.5 376011.1 1439537.8 414226.9 1132114.6 303444.5 981807.5 528926.5 744743.4 666653 521297.1 455807.8 476055.2 553896.9 368224.5 0 602899.7 1022158.8 472727.2 544206.6 532961.2 613865.1 371623.5 504244.4 339250.4 414721.4 289149.6 507764.1 275169.4 259150.3 1046592.4 1011395.4 461908.5 397083.1 1028345.3 1028713.5 377563.1 687677.3 569929.3 638266.7 1125038.4 385193.2 346042.5 606331 764880.4 194278.7 150087.3 267578.4 607274.5 528684.8 0 310762.4 789341.9 461865.8 952435 508519.3 565949.1 954453.4 955391.7 966667.4 518029.6 830629.9 748383 0 0 845175.2 555226.2 136213.7 60626.5 948526.3 670402.9 199349.4 611477.8 685299.8 99910.6 345601.9 209791.6 556825.1 629244.6 597484.3 748193.7 175736.3 606546.5 741647.3 667419.9 123391.9 490444.1 689228.8 0 0 795703.3 1067670.4 0 1227613.8 602496.5 723369.9 203192 121578.8 566168.8 505538.7 715428 770303.9 65142.8 503683.9 0 870452.5 403260.8 935638.6 715858 767889.2 680244.4 0 874838.9 259988.9 255591 132750.8 609810.8 0 1240540.9 689939.9 305852.3 912798.2 796536.5 364734.1 262654.1 124828.1 482878.2 327392.4 777859.8 831783.8 530066.2 1337553.4 981156.3 347471.1 911996.5 238810.3 1181329.9 724213.2 517896.9 675399.5 163236.9 474163.5 961826.4 951757.7 0 485444.4 317817.5 705257.5 306165 393830.9 451529.1 1079069.1 595887.4 269432 487775 329743 883906 0 355923 437193.5 0 402966.1 530129.8 1067919.1 307894.7 321189.9 337760.9 826099.4 0 603321.7 395304.3 560801.6 407366.4 353.1787_156.8 C09970;C15030 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester M-H;M-H Multiple NA;NA 353.1787 156.8 2;2 353.1885_182.5 0 1310307 1356958.5 1238756.9 0 0 0 0 0 0 3282190.3 0 0 0 0 0 0 0 581459.3 0 0 0 0 1423717.2 0 1388222.2 1398510.5 396048.1 0 3551672.5 0 0 1618974.4 0 0 2348029.8 1492757.1 0 0 0 0 0 0 0 0 0 0 0 1417797 1202857.6 1715788.8 1995872.4 1930296.3 1955736.6 0 0 0 0 0 0 0 1864485.3 0 0 0 0 0 0 0 0 1192310.1 0 0 0 1956409.5 1955566.9 0 0 0 0 48946 0 0 0 0 0 0 0 0 0 0 63623.4 0 0 0 0 0 1328248.7 1541202.3 2012185.9 1619159.7 1455700.6 1786629.4 0 0 0 0 0 0 0 0 0 0 0 1273065.9 0 167566.7 2116693 0 0 0 2098264.9 0 1287880.8 0 0 0 0 572006.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1878242.2 1895575.5 1821003.5 1165146.6 1468531.7 595912.5 0 1690725.4 729055.4 0 0 0 0 0 0 0 1226500.6 0 3370837.9 0 0 0 1947562.8 0 0 0 0 1163260.9 660860.2 1862816.2 1421067.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134466.2 2059568 1419549.8 1223077.3 1248608.6 1098222.2 0 0 0 0 0 0 0 1027525.5 0 0 0 0 0 0 0 0 0 0 0 0 1298034.8 1427694.7 0 0 3143979.2 0 0 0 0 0 0 0 0 0 0 0 2529449.7 0 0 0 0 1211924.1 1244843.1 1369009 0 353.1885_182.5 C09251;C09256;C11691;C11783;C11809 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N;NA;NA;NA 353.1885 182.5 3;3;3;3;3 353.2002_171.9 0 19654357.4 11076235.6 11194816.5 5699772.9 2291947.7 0 0 115494 0 381712.2 1109614.6 0 10260545.2 5071483 0 0 2275396.3 47865.4 0 724750.8 0 0 114091.7 2201629.2 2126277.8 2224049.7 0 2494842.7 0 0 867819.5 0 26962.7 0 3300626.1 0 1154528.9 581396.3 0 926290.5 1008280.7 59486.3 0 1473693 1558913.9 330928.9 2827092.9 1545022.5 1586081.9 5179269.9 638220.9 1534363.3 1497003.1 1299195.3 1256199.1 936693.1 1580556 754270.3 557073.5 1978936.6 1172647.8 898463.2 52235259.1 1258370 729226.6 1536827 604739.6 981684 857013.4 1796431.3 978147.2 750160.9 1014818.5 1567486.2 1594154.2 1063098.8 1167338.8 782199.5 1971678.6 961105.8 2446977.4 1572272.5 998491.6 823372.1 635181.2 777779.8 621928 583680.5 602458.4 706891 804219.4 610306.4 714079.3 954195 744086.3 1722089.4 1492905.1 1482745.4 928062 0 2882789.8 2942729 0 9479886.5 965150.2 0 3689.1 0 0 10084166.2 37779.1 171250 943558.5 0 12767.6 611611.5 337595.9 20080905.1 0 53670.2 0 0 5589187.1 7911388.9 0 0 0 0 0 461883.7 938586.6 3572551.5 0 2713087.2 8830122 339982.1 0 0 0 59784.2 189788.6 8922336.5 138104.2 256672 27478.6 2007704.9 2039304.7 2927777.9 998831.6 1288172.1 1806314 1338978.5 1239362.5 505658.8 5675813.6 664362.4 774286.5 508200.7 3075951 644470.1 0 2718143.9 3405535.7 1908040.6 722516.6 0 24528.4 1146305.2 1172891 2936057.1 198798.2 199453.7 2036809.8 2297132 579163.2 6390069.1 1884556.9 964797.9 2871446.4 4784008.5 2803637.1 0 503594.6 239420.2 518021.9 1084570 712858.1 299308 1208514.7 1223876.4 4124387.9 1258022.8 420489.9 2435696.8 3899328 3207249.9 2253823.4 4947744.6 10553032.2 1154597.7 1076066 3186225.4 4832279.5 2535098.3 366666.7 1045881.1 7204959.6 0 0 5542358.1 0 2225911.7 3124464.3 275123.4 5293402.2 359196.9 3384160.1 1701325.5 377348.8 0 547260.4 1075957.2 1221024.4 0 2361524.7 1595947.5 1953103 330762.4 0 1739634.4 0 0 1982011.1 415213.6 1137690 2729688.9 1977827.7 1621617.1 1318173.8 432185.5 209781.9 0 1290461 1256042.6 501934.6 974534 353.2002_171.9 C07052 Ipratropium M+Na-2H Unique InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M 353.2002 171.9 4 353.2146_187.5 4500140.7 836229.8 657109.2 631965.3 559599.4 988157.6 1477297.3 496514 0 1246378.2 390012.5 1679077.7 324387.5 709346.8 3079153.6 0 407957 863539.2 476658.6 0 0 2015863 1342703.2 386131.7 501612.2 863545.4 815418.2 313804.3 0 510258.7 522437.4 0 382377.6 0 518270.7 529144.1 710963.6 0 2313932 0 478061.1 399696.4 372196 451670.1 418350.2 7088312.2 388617.8 425464 722331.7 728609.4 455874.6 555180.7 619764.4 660484.1 231019.3 464544.9 1316309.9 938091.3 0 2085126.9 1385627.7 1275972.8 0 2033049 0 0 371911.5 0 435814.4 727272.3 313672.8 2400401.5 636121 259694.2 796591.1 727187.6 1751804.1 1156035.4 298597.9 1530675.6 755872.9 685691 991867.6 1628103.2 2603037.2 220669.9 0 917679.1 436932.6 233071.8 787572.5 311108.1 239405.8 0 151081.6 259617.2 7898124.9 708548.1 737888.3 678765.7 608969.9 905665.3 783705.2 0 0 271670.2 580654.6 0 0 335478.3 0 377436.6 0 490355.7 806560.4 1634368.1 936834.6 205181.3 1456255.4 242933.3 349328.4 331134.4 376029.5 804575.1 433317.1 813852 1058092.9 408345.1 476383 284183.9 665758.8 495937.4 567360.6 720764.6 3641130.6 6134424.8 0 312179.8 0 0 4080106.6 453130.2 927452.8 682876.8 1629891.8 1454215.5 1269315.5 1296822.4 618305.8 671755.3 1345203 1392328.8 772039 469317.4 0 2895843.5 191580.3 0 154529.5 139584.6 1013200 0 137875.6 1196539.7 141931.7 197659 0 0 245199.7 200835 587960.1 5409484 1839265.1 0 1524204.5 0 553268.1 2535062.4 0 325645.6 0 423144.1 0 218124.7 0 267533.1 262827.1 578438.7 2760131.5 169469.3 107357 1148210.8 601077.2 522827.1 507904.6 1511005.2 3265525.6 1609731.5 1051164.3 887455.3 0 457835.7 0 3141250 1062987.1 2718249.7 533528.4 812995.6 0 194394.4 490994.4 0 495942.9 577954.8 645112.6 474041.3 0 792778.2 471489.6 0 0 485572.7 575279.5 520528.6 348164.5 0 0 346103.1 534422.8 0 0 0 1041634.6 417953.6 0 639139.3 1007281 1504379.5 0 0 0 0 0 665767.5 791664.2 659386.6 6660593.5 353.2146_187.5 C17711;C17990 Sannamycin B;Istamycin A0;Istamycin B0 M+Na-2H;M+Na-2H Multiple NA;NA 353.2146 187.5 4;4 353.2172_255.6 5046040.4 2472679.2 2769909.8 2428406.9 2022475.2 2326418.7 1709594.5 2513715.1 3153999.1 5330364.6 2608114.1 2521608.5 2610823.8 1800996.4 2068002.9 3592446.2 2680708.6 3081178.8 2712222.9 5016023.2 6179936 1759104.6 1684169.5 2274649.4 5004516.3 2771849.2 2641498.3 2604162.3 3120842.8 2745942.3 2862096.2 4165462.8 3173253.4 4312782.8 2359139.8 2367041 5007281.7 3526394.6 1968145.7 5531573.1 1670645.1 3387002.9 5704000.2 3094113.8 4006286.5 2084819.1 4272516.1 2267230.9 2719521 2995010.4 2197619.2 2148881.4 2828598.7 2796927.9 2085629.7 3165726.2 3884932.4 3965236.6 2525661 4022073.7 2654413.5 3317953.5 1815376 2813233.4 2587154.7 3477320.2 1415956.5 1937199.3 7037185.6 3837090 3053432.4 3742848.6 2130072.5 3345930.3 2753400.3 2539196.4 1498925.2 2159092.8 3649002.5 3646143.4 2343281.4 2869289.4 3377374.6 3035859.9 3756366.7 1324418.7 5075705.4 3345340.5 3014283.7 5376902.8 1586747.1 2008651.9 2765141 3123641.5 5079384.7 3311751.6 6306473.2 2720721.2 2506298.1 2400457.9 1583557.4 1941200.7 2003159 3080806.5 4694748.5 3510854 3324155.1 3822809.5 5089292.9 4373992.2 3260804 3495630.9 4629087.9 3635625.6 6000341.6 2846977.3 3623748.8 3754609.6 3245055 3925774.8 704048.7 4461160.3 2942150.5 2493446.2 3862191.8 3956633.6 3716335 4370230.2 4870130.2 3150367.5 1528184.3 4289201.7 3562300.4 3927580.7 2690933.5 2390879 2539413.5 1162036.8 4847626.7 4337273.1 2544418.7 2751517.5 1057790.8 1194041 3059089.9 3161770.2 2753343.7 2738596.1 1982731.4 1545680.9 2496831.1 2549604.6 2011657.2 1773723.8 3533779.9 2604890.7 3191917.9 3213509.5 2377209.2 3480272.3 2057492.7 1961757.4 2819688 4373595.2 3328409.3 2142866.5 4821584.1 4586673.5 2472792.7 3082425.6 5433959.1 1582832.5 2232016.8 3343646.9 2849713.6 4030524.9 4133043.9 3367460.3 5132126 2579897.2 3765751.7 1601382.5 3714771.6 4539991.3 6244174.9 3570407.7 3084821 4414465.6 1963575.3 4608103.9 1009664.4 3127259.5 3266415.1 6058326.8 4200208.6 1951716.9 3313372.5 2317022.9 1802376.3 1495427.2 3448361.6 2879564.9 4510072.2 4743206.1 1502712.7 3357591.8 3544048 2516421.4 3359267.3 3957691.1 4014866 4089287.4 3053669.4 1785661.9 4004126.5 2651678.4 5468003.5 2990680.9 4593278.1 4014128 5492966.9 3690640.8 2413850.8 2496635.5 4054390 2090250.2 2657426.5 2489784.6 4223999.8 4369546.4 4937959.1 4956105.1 2261842.1 3489131.6 1005318.3 2760334.2 0 3684268.4 3251440.4 4933655.2 3006037.3 3983319.9 2009802.9 2272163.4 2258769.8 1741798.7 2276455.4 353.2172_255.6 C17711;C17990 Sannamycin B;Istamycin A0;Istamycin B0 M+Na-2H;M+Na-2H Multiple NA;NA 353.2172 255.6 4;4 353.2243_93.5 0 383531.5 329611.2 363158.4 126131.9 0 0 0 0 0 1452896.1 0 0 123678.5 124519.8 0 0 0 171374.5 0 0 0 0 179772.4 0 423458.8 464678.2 157849.2 0 1142039.1 126440 0 305408.9 0 0 320212.5 146470.6 0 0 0 0 0 0 144527.1 0 0 0 128539.9 394423.4 399692.4 513160.6 701695.2 801090.9 748722.9 0 270612.3 217276.5 0 24139.9 0 274832.3 184225.9 0 0 43856.4 0 0 864.2 0 261448.7 120551.5 108322 0 0 920222.6 710205.3 54355.6 0 29010.7 204965.7 48311.7 38210.9 0 368129.4 0 0 27080.5 0 66328.6 511064.8 0 100200.9 0 326371.7 0 174462.4 0 579171.1 664456.4 840488.4 890170.3 730049.1 640563.9 0 345124.9 405167.4 84803.1 472074.2 0 178927.4 0 0 499876.4 330089.5 393435.3 0 80880.8 206725.6 201492.7 238376 0 340572.2 134643.5 562380.4 0 456134.5 0 0 0 520385.1 0 68788.8 661884.3 354878.2 45346.9 24813.3 132814.4 0 0 334037 0 142805.1 0 0 0 147370.8 630987.7 730489.8 835644.8 750530.8 602096.4 561231.9 0 216492.1 0 0 401697.7 173300.9 70056.2 509312.2 104579.5 0 8191.5 510730.4 488962.7 737028.7 607842.6 182226.8 90057.2 0 130709.6 152270.7 216503.1 583242.4 565705.3 122995 74539 98730.2 0 0 0 219321.5 0 0 0 0 225476.7 368269.8 0 525320.1 0 258095.2 0 350465.8 0 270802.1 892928 921082.2 947027.9 935841 428082.5 590262.4 153518.3 477492 0 287257.7 0 565398 0 55110.1 0 558466.6 470442.3 326026.7 522539.8 194745.2 639850.5 0 0 0 0 264044.3 349899.1 327934 432486.6 535706.9 447284.9 561797.1 283606.4 0 102874.9 430756.1 537676.6 189836 0 325467.2 0 564257.2 205534.1 475030.9 0 342500.5 0 239101.9 298918.1 1010863.2 356993.1 353.2243_93.5 C09042 Aspidospermine M-H Unique InChIKey=ARQOGCYMPUOVHK-FODZYLKCNA-N 353.2243 93.5 3 353.2251_254.7 0 796181.9 1149633.4 620305.2 1436202.8 0 0 0 0 0 657578.5 0 1671043.8 904884.3 808917.2 0 0 0 997191 0 0 2185513 0 647925.4 0 977106.8 1338393.7 766952.6 1023209.2 2016564.3 670948.1 0 1382637.5 0 0 782438.5 2016794.8 0 0 0 759625.1 876758.3 0 973285.8 1480839.5 0 0 1565534.5 1294282.3 1312418 701575.5 583046.4 824442.2 777516.1 1041826.3 1906744.3 1358057.4 757030.7 1310208.7 767487.8 802320 1579450.2 0 0 1586228 0 0 597921 0 1271728 1449821.6 1092982.9 783578.5 0 730003.2 761562.3 1473360.5 1449858 1893764.3 1996662.4 1084433.1 853897.5 2874381.9 1244289.4 0 1336692.4 1100884.3 544320.7 508271.1 808387.5 997808.1 1176678.9 0 1774639.8 0 1753241.9 0 770355.4 1198546.4 510225 573300.8 771472.9 805655.3 555609.9 2310381.1 1069447.9 1120822 2379510.7 0 1459633.9 0 1061030.9 1614438.8 874795.9 1254066.5 520947.6 1413702.7 1144441.5 1347423.1 1019791 693268.1 1390766.5 942072.2 1020522.6 0 2577590.6 1344263.2 0 1367411.1 1080497.1 577553.7 1558558.8 1454290.6 1969931.2 842351.6 1247985.1 1023088.8 598546.7 0 1821649.7 519356.1 1138530.1 375021.3 804726.5 866394.9 1592508.8 927338 1132348.4 907427.3 512998.9 997074.9 781425.1 778466.4 839412.7 1525435.2 0 978386.4 1798790.3 1013148.1 1700884.9 985550.9 0 956234.7 1523113.8 1426137.2 1709937.6 2236581.6 1251302.5 856364.7 0 1105679.4 509662.3 911414.6 1275877.8 842384.9 498215.9 1480097.1 612989.1 0 1334680.7 1203002.4 687782.3 0 1811272.5 2013404.8 902277.4 1322007.5 1104590.9 675074.2 1928246.5 135397 1059725.1 1452260.8 2006120.5 1375432.6 752577.1 1712042.1 1548722.7 427004.8 577263.6 941703.9 927676.4 1603611.8 1474284.5 651002.1 691760.9 1094152 1034793.6 690524.9 1120421.5 926866.6 1643901.1 1745423.5 828677.2 1138028 1614678.7 2576363.7 1285832.3 0 1190779.5 0 1500414.5 1437745.6 973822.2 2182906.6 1377447.9 691473.2 1034116 1606556 1026368 1921745.9 1958194.1 822920.1 1581398.4 351437.4 1294557 225457.6 1490586.3 1122551.2 1279588.9 157872.2 1628062.2 0 903706 1012591.6 668178.3 965655.6 353.2251_254.7 C09042 Aspidospermine M-H Unique InChIKey=ARQOGCYMPUOVHK-FODZYLKCNA-N 353.2251 254.7 3 353.2333_88.8 0 20473540.2 17838264.3 17476470.9 404591.3 820407.9 663017.1 520523.6 309011.5 616997.1 21653148.2 285504.4 545402.2 381650.4 412949.3 0 0 425104.4 2691152.3 345817 282072.4 363000.5 645530.7 4679101.5 0 18990872.7 18834555.5 1137788.1 384168.2 18338609.5 429127.5 346115.4 5198700.6 0 269268.9 5113022.2 3109524 0 243350.2 0 564652.6 270812.7 235256.9 409477.3 325005.2 788439.7 448733.8 238132.8 16995793.5 16312174.7 23498408.8 23504471.1 19388049.9 19211082.3 717141.4 578215 710686.6 531304.5 720772.6 565622.2 713184 7814271.6 0 0 1000213.9 684800 1257860.2 689578.4 779853.7 0 6809851.5 0 632568.7 0 19382486.4 19520361.8 675162.7 684098.9 552739.8 660327.6 2513209 608089.6 890173 0 808871.9 1162292.8 741657.4 682411.3 743719.1 0 700684 2616294.4 718486 0 0 537798.6 852045 17935755.3 17522558.6 23923736.9 22260563.1 16812655.1 16503848.5 154704.8 0 0 225617.5 0 0 191519.4 0 184267.4 0 0 5502411.6 0 3462301.5 6102085.6 0 146510.9 167884.4 5465890.7 106474.3 17587881 0 0 166168.5 0 3421127.3 0 119301.9 1283484.8 0 391239.8 0 1891149.6 289963.4 192902.1 216081.6 200046.1 3068.7 0 395343 169590 533816.2 115336.4 20338609.7 20372760.5 22737744.8 20698836.5 18543193.3 13082509.4 580601.1 1747069.6 824862.8 0 0 355549.1 327627.2 0 501863.2 0 1620706.5 0 3191365.2 0 0 569830.5 2073112.3 0 371535.7 0 0 17470211.5 14163787.5 2183281.2 2193609.1 426792.4 0 465826.9 1016266 448289.5 0 420713.3 422157.3 0 355849.9 0 560637.9 386799.8 450222.7 0 601499.6 430835.2 374055.7 0 22454510.5 21463496 21889393.4 20659868.7 14780411.8 14626546.2 0 0 0 0 0 0 0 444723.1 0 0 0 0 0 0 0 0 0 0 0 0 14433408.9 13988663.6 0 0 2423978.1 0 0 0 0 0 0 0 0 0 0 0 3934334 0 0 0 0 13178886.2 14106191.8 22484611.2 0 353.2333_88.8 C00639;C02314;C04741;C04843;C05959;C06438;C13809;C14782;C14809;C14811;C14814 Prostaglandin F2alpha;(5Z13E)-(15S)-9alpha11alpha15-Trihydroxyprosta-513-dienoate;()-Prostaglandin F2a;7-35-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl-5-heptenoic acid;9a11a-PGF2;Amoglandin;Cyclosin;Dinoprost;Enzaprost;Enzaprost F;Panacelan;PGF2a;91115-Trihydroxy-(5Z9a11a13E15S)-prosta-513-dien-1-oic acid;Prostaglandin F2a;Prostin F 2 alpha;Protamodin;U 14583;(5Z9alpha11alpha13E15S)-91115-Trihydroxyprosta-513-dienoate;Prostaglandin F2beta;Prostaglandin F2b;Prosta-513-dien-1-oic acid 91115-trihydroxy-(5Z9beta11alpha13E15S)-;5-Heptenoic acid 7-35-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl- stereoisomer;9beta11alpha-PGF2a;9beta11alpha-PGF2alpha;PGF2b;PGF2beta;Alprostadil;Prostaglandin E1;(13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;PGE1;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoate;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin A3;11-epi-Prostaglandin F2alpha;11-epi-Prostaglandin F2a;11-epi-PGF2alpha;11-epi-PGF2a;Prostaglandin D1;91115-Trihydroxy-prosta-513-dien-1-oic acid;8-Isoprostaglandin F2alpha;8-Isoprostane;8-epi-Prostaglandin F2alpha;111215-THETA;111215-Trihydroxyicosatrienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyicosa-5812-trienoic acid;Trioxilin A3;(5Z9E14Z)-(11R12S)-81112-Trihydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11R12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin B3;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyicosa-5814-trienoic acid;111415-THETA;111415-Trihydroxyicosatrienoic acid;(5Z8Z12E)-111415-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-111415-Trihydroxyicosa-5812-trienoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=PXGPLTODNUVGFL-UAAPODJFSA-N;InChIKey=PXGPLTODNUVGFL-JZFBHDEDSA-N;InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N;NA;InChIKey=PXGPLTODNUVGFL-ZWAKLXPCSA-N;InChIKey=CIMMACURCPXICP-PNQRDDRVSA-N;InChIKey=UKVVPDHLUHAJNZ-UXHICEINSA-N;InChIKey=PRMWQIVYOYCJQC-YZSNCDGGSA-N;InChIKey=WPLPEZUSILBTGP-CIQDQOFUSA-N;InChIKey=GOHNIXDAQODZKP-OZPSOFALSA-N;InChIKey=YCFPVUKKIWMCJK-LTCHCNGXSA-N 353.2333 88.8 2;2;2;2;2;2;2;2;2;2;2 353.2697_261.5 35192751.4 21730354.9 30724877.2 29403274.7 32460343.6 26500773 20866005.8 27685098.1 30815340.2 75140691.8 55168119.2 26241601.6 27112228.2 16438213.6 33887591.8 41843609.2 35204577.2 39343799.3 38758594.3 61900992.6 96501324.7 31566047.8 17540061.4 40393600.7 44729387.5 30261561.1 29116470.6 28551059.5 33833362.9 50150310.1 44606322.4 31416873.6 50386822.3 70710304.2 18772564.6 36754962.7 50157666.4 41120646.2 19649376.9 47839703 6448294.8 34451951.9 59659312.6 49356547.9 52649385 19785197.6 49851743.9 24313042.5 26995948.4 25073158.7 22590592.9 22865710.1 36735703 36434045.4 32902594.6 32939446.5 66572889.2 47250547.9 41629431.4 25695027.5 26946053.3 43419738.7 28166679.2 23555933.1 24937740.8 72976939.7 14174296.3 37877530.5 59357434.5 74125229.4 42681433 54181626.4 22594346.1 41645093.2 34615154.2 33014802.8 11700413.1 26575262.6 46410403 57305458.8 30221795.7 38803677.4 40308674.6 41586339.7 24447446.9 7012529.4 34924921.2 23372760.9 21797653.2 51937627.7 17977457.2 28475389.3 23800686 28293459.8 53211870.7 44230425.1 73563516.4 29775794.5 29653353.9 20954816.4 21642551.5 29023066.1 27981015.1 23544313.4 75856592.2 49550254.5 49160713.8 30537937.9 65665087.2 51482146.2 35833721.7 28925992.4 52762746.6 28028422.9 80583380.7 17216253.8 47275857.8 45212893.8 37939031.8 44562962.5 8114765.3 52113230.3 37572607.3 28150666.7 46699004.3 59016690.6 25900619.1 32051096.3 51336378.5 34829972.6 20039084.1 50733865.9 48714749.7 33991590.1 26949613 30623525.5 37991527 15145249.5 48984528.9 63774680.3 26115925.7 31712460.8 10314300.9 12088971.6 35341214.2 46745191.6 32496208.2 32384787.2 21353188 20465297.3 30154937.1 29346452 24080914.5 15680783.7 43393611 23322798.3 36739852 30591124.2 24099505.9 39394561.1 21248840.1 22536406.2 40435310.7 77996379.6 39948632.7 40201250 45135955.5 56395890.9 26786256.8 35967409.3 61182559.6 17560972.7 20974567.9 33751891 32876794.8 32610239.4 65909302.7 26051037.6 67246797.1 26114202.5 33001403.8 18355670 43198665.1 61786806 64770672.5 31507547.3 42546587.5 26642973.9 28715962.8 48697969.4 6896674.4 29833421.7 52034113.6 67566660.8 54228045.5 20801912.9 43577295.4 26186159.5 21263952.9 18073829.9 28345614 29764505.4 50149260.1 57113939.6 25962422.9 35415221.7 43150985.4 34806309.8 27866117.9 26744104.8 23986861.5 30246049.5 41274834.7 25630125.5 46069572.6 32777947.2 80853829.3 45030931.1 27488731.8 29797187.7 84383822.2 39355175.5 26853745 26613500.8 57302459.3 49392651.8 45327469.1 33780138.8 45709846.3 25002418.3 62198492.2 33045385.1 30790135.6 42197582.8 15203926.5 40017579.6 4018346.2 62443562.4 38767638.7 43222880.4 6084460.1 47238006.1 41663743 30024032.9 28123321.7 18953111.3 20483381.8 353.2697_261.5 C12280 Methyl acetyl ricinoleate M-H Unique NA 353.2697 261.5 2 353.2891_187.8 0 0 8572 0 61156.1 0 0 128832.4 0 0 1377762.6 0 164254.3 0 100395.4 0 0 0 106527.2 0 256462.5 228905.2 0 146603.1 0 577076.8 0 0 204519.2 1621884.2 153303.7 0 127668.4 0 0 114347.6 255331.9 0 251214.5 0 496599.4 52483.3 0 164905.7 162638.3 0 143305 0 1591614.2 0 698180.5 0 0 0 144078.5 0 146607.7 0 0 158287.4 366802.7 2500748.4 0 0 153002.4 0 0 122513.2 0 168642.5 0 0 0 0 123743.2 958247.2 0 163178.7 217867.6 0 207953.2 0 0 0 0 319419.3 0 0 0 0 268436.1 211194.9 0 0 0 284975.4 0 107806 292835.2 0 0 0 72120.3 0 0 0 251688.1 0 0 0 0 223159.2 0 0 392360.3 0 0 509891.4 0 0 0 449668.8 373548 0 0 0 0 0 164299.5 0 397536.5 0 0 0 0 0 200377.1 0 0 0 318039.4 0 0 88085.2 433746.5 401317.8 0 0 0 0 2109010 0 164857.6 0 0 0 0 182731.3 174261.1 0 138443.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168717.4 275547.6 0 0 0 0 203937 0 216659.8 291532.4 0 0 0 132631.8 0 138494.2 0 340870.9 331256.5 153478.4 0 0 0 0 0 0 1173780 0 0 0 0 0 0 0 0 24491.3 0 0 0 0 0 0 0 0 135 0 0 0 1030914.9 0 0 0 0 0 0 0 0 0 0 0 56878.7 0 0 0 0 0 0 0 0 338960.8 0 0 353.2891_187.8 - - - - - 353.2891 187.8 4 353.3905_270 1366948.7 443353.9 574014.9 519056.5 570956.1 426463.8 385215.2 1060662.5 479535.5 911186.5 683704.4 698207 357979.1 707651.4 496055.2 624888.7 851761.2 1707260 1249397.3 790496.8 1240322 437944.5 305089.1 579498.8 583606.9 509390.1 871033.6 373452.6 827169.6 652946.3 589174.1 404413.2 577381.1 884432.8 375918.1 445453.1 630120.6 2936741.1 337109.4 1059154.4 0 485313.3 758380.7 634046.7 597874 0 633296.5 437912.7 353505 1440546.4 1667187.9 1037830.9 696601.3 167546.5 532694.6 161885.2 1271559.1 201306.9 206049 1287032.4 1708085.4 186527.6 621870.8 0 0 287839 0 166721.1 191336.6 246260.6 0 200487.1 0 0 1001082.1 702255.1 0 315096.5 1105908.4 919715.1 2116214.7 148560.3 1356387.8 1124553.8 1327311.9 0 0 0 0 1426486 0 198343.9 0 0 910730.9 0 1236583.1 0 0 0 0 0 0 0 378494 0 0 0 1887338.6 2201959.5 935571 0 750079.5 0 1100672.6 0 0 571867.5 0 0 0 760347.7 0 0 0 0 0 305900.5 1571298.9 0 0 0 0 0 0 0 324052.2 0 775976.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490220.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130168.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912985.3 0 0 0 0 0 0 0 0 1534231.1 1126831.2 0 1474691.3 630658.1 0 549997 0 923910.6 77625.5 0 463539.7 1517579.1 0 957915.5 0 0 0 0 0 0 110331.5 0 0 0 100274.6 155062.9 0 0 0 0 353.3905_270 - - - - - 353.3905 270 4 353.8265_59.6 195961 0 0 0 0 163630.5 0 0 0 0 538049.7 0 0 0 788760.1 0 0 0 0 364338 0 596472.9 0 0 0 0 0 0 596833.4 535776.8 0 0 0 0 0 0 0 0 0 0 0 0 659755.6 111713.8 0 151031.5 188425 99706.4 0 0 0 0 0 179514.9 0 189714.1 0 0 0 0 0 0 182952.2 0 0 0 393201.2 0 0 0 0 0 0 0 0 0 0 0 0 729448.9 0 738615.2 976064.6 967152.9 0 392874.3 0 916486.8 0 0 0 0 0 0 970489.9 0 0 0 0 0 0 224973.2 0 0 0 0 0 0 0 0 405050 0 456680.8 0 0 0 0 271034.5 0 0 0 264548.8 0 0 0 300544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385437.4 0 0 320110.1 314232.9 337998.1 0 0 0 0 0 438194.3 0 381548.3 278872.2 315154.7 0 0 0 0 0 0 0 0 527547.5 485089.7 375574.3 0 0 0 0 296312.4 0 0 0 0 0 0 0 326580.3 0 233436.5 0 0 0 0 0 0 0 0 0 0 626961.9 380720 0 546524.3 240846.5 0 0 0 0 0 0 0 267611.4 0 0 0 0 0 0 0 226936.3 0 115424.1 0 641713.7 440717.2 469127.3 291765.8 0 0 0 0 0 0 0 248864.9 0 0 367297.3 0 975136.1 0 0 187884.6 260738.9 0 0 0 0 0 543034.6 0 0 0 393929.9 353.8265_59.6 - - - - - 353.8265 59.6 4 353.8962_175.1 254341.3 0 50570.3 0 190837.5 179735.3 213946.3 131094.8 296798.6 220391.1 380385.6 211873.4 366292.1 314748.2 316508.7 277602.6 345361.4 248579.1 333836.5 296114.5 406407.6 234003.6 317339.1 318879.4 262340.4 69746.5 70547.6 350250.1 321653.6 114088 216648.3 299467.2 139314.7 229951.8 191667.6 182882.4 205286 148516.6 181701.4 184109 0 241558.3 62024.2 185929.5 0 254083.2 100430.7 102185 0 0 0 0 0 0 0 147441.3 0 276980.9 305932.5 224889.7 0 0 211403.3 0 0 0 0 163159.4 236088.5 0 0 0 0 0 0 0 0 181554.8 239053.9 0 84959.9 97577.6 122384.5 121552.2 132005.4 220844.4 412997.8 0 0 243005.4 309660.2 368197.9 203631.9 0 0 265149.2 0 0 0 0 0 0 0 328211 0 352792.8 12382.9 272638.6 194909.3 226603.9 214638.3 0 0 133218.6 133641.5 129326.9 0 0 297608.4 170439.8 369622.9 354581.1 192640.1 0 0 278048.1 160528.9 331275.6 223558.7 283166 223284.5 0 0 0 0 0 0 185314.4 189978 313310.9 162844.1 122281.5 195111.5 276874 204297.5 90220.6 0 0 0 0 0 134451.8 0 115872.8 0 280459.6 221843.3 254399.2 242420.8 230045.8 169259.4 139507.4 138184.1 341249.1 0 0 231287.3 156950.3 205303.1 184559.1 0 230581.7 0 0 0 222406.1 84482.4 157222.5 0 0 297304.4 393863.3 0 0 0 0 0 151788.8 210713.3 169634.3 0 166861 620494.2 0 0 0 0 0 0 0 0 0 0 0 122584.8 0 132890.5 0 0 0 332290.2 244265.9 138241.3 0 0 0 254914.1 0 0 0 0 0 0 0 0 0 0 0 233438.7 60403.9 0 0 0 0 88370.6 239995.4 272805.1 235132.8 157476.2 0 392638.1 0 299921.6 0 0 0 0 353.8962_175.1 - - - - - 353.8962 175.1 4 353.9869_19.1 745651.6 433082.5 392229.6 451494.3 501083.4 460888.8 1039522.6 868776.7 376307.3 397317.9 402607 424818.4 421402.5 798897.4 366565.1 273195.7 1218972.6 551402.4 444543 412567.2 475890.2 323042.8 292601.3 422534.3 543263.9 360954.5 423557.7 397382.9 814178 390279.6 386281.5 767284.4 496783.7 455261.5 452807.5 386906 845180.1 399265.8 407364.9 555620.1 402182.2 451523 388480.8 360502.4 357020.1 409234.7 325161.2 389225.2 379629.9 496061.8 349229.1 0 0 0 667985.7 416630.9 464517.2 450574.8 411034.1 415380.3 494081 1086765.7 561341.8 394147.5 421225 409597.9 406066.7 422299.7 327879.1 717086.7 1018025.9 709516.9 380371.3 728963.9 0 0 637239.2 478369.9 478218.7 352789.1 384700.6 410031.6 1111072.6 404104.3 366142 377639.9 415262.3 360121.2 562978.2 396317.3 551122.3 384778.5 356701.9 383363.9 389679.4 347671 373951.8 398669.2 254937.2 0 0 465408.7 46677 489110.6 558458.9 508916.9 558263.4 476162.5 524221.1 522675.4 528534.9 402209.9 468071 500409.7 518444.5 444607.5 597110.3 564297.8 512746.6 429319.7 502061.8 767597.2 415694.3 214502.2 601518 556685 230084.8 471685.8 483543.4 417270.8 442321.7 503399.9 539000.6 788335.4 494101.7 442911.8 480319 0 485742.7 435357.7 556197.3 412714.3 488625.9 391817.5 632604.5 721278.5 0 0 0 120367.3 249491 349702.8 647478 396964.4 546312.6 367182.6 380425.4 310363.4 380161.3 1031624.5 428001 462203 455100.8 571964.1 580131.9 706170.4 418893.5 470726.4 623197.5 602488 428001.6 756297.7 802581.6 223496 244695.5 562681.8 453274.5 422506.2 456516.7 461787.3 532463.5 378504 438180.6 444974.1 627734.2 415389.7 443411.3 422801.1 398617 609558.1 442170.8 552840.6 351583.8 536851 451508.4 361235.3 665016 910232.5 215786.7 0 173292.8 141070 584227.9 437228 473708.9 472360 554853.6 621739.7 530534.4 626115.6 465082.3 627979.1 530986.5 781307.1 514653.6 485415.7 890390.1 450768.7 510696.5 505392.3 836396.2 521178.3 274577.2 0 463542.9 457738.1 506163.8 583096.2 471159.5 572136 504700.7 392069.2 394835.9 432454.5 593241.6 466495 360128.8 426530.4 485567.8 446455.6 484353 444613.9 485582.6 926875.2 372837.8 429640.1 506412.6 353.9869_19.1 C01285 26-Dichlorophenol-4-(14-naphthoquinone imine) M+Cl Unique NA 353.9869 19.1 4 353.9955_35.5 4714713.3 9170979.1 7908986.4 8964285.8 688279.3 0 617257.5 0 0 0 0 983226.1 0 0 0 0 0 0 0 632324.3 0 0 70392.4 0 0 12553571.4 10405492.5 1482110.7 0 0 0 0 0 0 471519.1 0 0 0 0 0 0 1145799.2 1215525.5 0 0 643255 0 0 11120505.6 7590496.6 12841876.7 15434101.5 15918520.9 16087311.6 1803359.9 1455916.9 0 0 1346772.9 1449391.9 1794222 0 1755207 1661107.2 1906082.9 0 1825271.9 1773953.3 1966670.8 1658524.5 0 2019674.5 1712062.1 0 16926661.8 14925964.7 2090155.3 1716664.2 1395560.6 1309585.8 0 1420527.9 1708301.1 3455731.5 2305468.7 0 1402741.9 1096472.5 0 0 1305872.7 0 2173398.7 0 1377606.6 1616916.8 0 11555536.4 7594008 11532349.3 8773331.2 6321141 7500040.9 2083948.9 0 0 0 1648769.8 1279687.8 0 0 0 0 0 0 1391826.6 1060269.9 0 0 0 0 0 0 7959528.2 2040797.5 0 0 0 1456353 0 0 0 0 0 0 0 0 843457.2 0 1140351.9 1958606.1 0 0 1866215.6 0 0 18549757.6 18898404.8 10589787.2 8989379 8386165.8 5867939.8 0 0 0 0 0 0 0 0 382693 0 0 0 0 0 0 0 0 0 0 0 0 12048669.8 7272436.3 0 0 790039.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11338612.4 6636754.2 8887139.5 13033337 10291534.9 11864373.1 1941797.8 0 0 1303117 1202676.6 0 643496.2 0 0 0 0 0 1452265.7 984351.2 0 1836925.6 2218196.5 0 0 2330179.6 16156084.1 13937923.1 1020806.8 1377336.6 2047238.7 0 710077.6 0 0 0 433268.7 294215.6 0 0 0 1330128 0 0 0 0 0 9899029.2 6583096.2 7167366.6 4999890.5 353.9955_35.5 C11068;C12853 MC-5127;Thiamphenicol M-H;M-H Multiple NA;NA 353.9955 35.5 3;3 354.0142_31.1 0 17180474 12633054.8 12371878.6 1816712.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17470531.1 13253139.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1810800.3 0 0 0 0 1895438.1 0 0 12704931.4 11530979.9 11600956.6 15024207.2 14587781 9577997.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13645986.2 8082203.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10026830.7 4136038.3 5027554.4 10308162.8 8966425.9 9364123.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8899949.2 0 0 0 0 565561.1 0 230889.4 0 0 0 0 0 0 367552.3 0 0 0 0 0 0 0 0 8503954.8 8892312.2 9248514.9 10402835.6 10156410.9 6504435.3 0 0 0 0 3691504.2 0 0 0 0 0 0 0 8619749 0 0 0 0 0 0 3919248.4 0 12181428.9 7711898.4 0 0 0 0 4333446.7 0 0 3336195.6 0 0 3371705.9 0 0 0 0 0 3821459.8 0 0 0 0 11063777.7 7746988 11257153.1 16245453.2 5397301.2 5614740.6 0 0 0 0 0 0 0 8533231.3 5245370.9 5360080.3 0 0 0 5214819.2 0 0 0 5213561.7 0 5244990.3 11710571.5 13623636.4 5252953.2 5210640 5237860.9 0 0 5229343.3 0 0 5252552.7 0 5256501.2 5424664.3 0 0 0 5217119.4 0 5253678.8 0 13368321.6 8109280.1 11022636.2 0 354.0142_31.1 - - - - - 354.0142 31.1 4 354.1607_186.3 440199.2 0 379503.3 420704.4 0 0 0 336065.4 426927.7 0 0 333729 314435.5 349831.7 0 0 0 0 0 0 0 0 0 0 0 568073.8 0 0 0 0 463476.7 0 0 0 631383.5 0 0 0 0 348809.2 359234.6 0 0 398667.9 409687.1 339726.3 0 385065 620392.1 323456.3 490148.8 0 395766.2 0 0 0 0 0 344228.2 378704.2 0 0 357486.8 0 334949.9 0 0 0 0 0 360454.3 0 325056.4 337243.2 333188.4 0 0 333209.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339879.1 0 0 0 0 329901.8 463724.5 0 0 0 0 0 0 0 0 0 339241.2 0 0 0 0 0 0 0 0 0 0 343921.5 0 0 0 338173.1 0 357650 0 0 0 0 0 335380.6 0 0 321713.8 0 0 0 0 0 0 337434 344701.6 0 0 0 0 0 0 0 0 0 0 452439.9 0 0 0 0 354679.7 0 0 0 0 0 0 504593.9 0 0 348693.8 0 351054.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328763.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676333.9 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1607_186.3 C08702;C17865 Nudicauline;Atractyloside H M-2H;M-2H Multiple NA;NA 354.1607 186.3 4;4 354.1823_156 0 0 42182.3 37804.5 0 111211.6 0 33830.1 181653.7 69805.6 54974.5 15850.6 151139.8 118388.1 80886.6 0 0 116325.7 176974.3 0 0 161908.8 0 0 0 28273 46044.2 120767.2 165744.9 53988.1 0 0 106879.6 0 241289 52191.4 54368.3 0 332790.9 73705.2 134576.2 42851.1 0 0 90399.5 318268 0 250445.2 20589.6 30559.6 0 0 17535.8 0 0 0 161808.8 257800.9 43632.7 0 57916.8 80190.4 0 0 45199 0 65875.6 54326.1 0 0 61787.8 355203.1 106513 0 39909.3 152262.4 285654 33856.2 139297.7 0 151136.3 0 0 0 0 61830.1 0 118342.3 0 0 83249.4 152953.2 33375.3 0 0 145130 0 0 33941.9 0 0 7661.1 0 0 174500.9 0 0 0 174303.7 56683.4 35300 97729.7 0 0 201627.9 0 0 0 22197.7 0 0 0 45861.1 0 0 0 0 41964.4 146372.5 0 0 183744.7 168506.3 155586.8 0 99287.4 0 0 0 0 57398.4 0 0 233717.7 60996.7 0 0 0 0 0 0 0 87080.6 0 92650.9 0 0 100491.8 59667.3 0 0 96175.1 0 0 87183.1 437320.7 53096.3 0 56104.2 90817.4 0 0 0 0 0 0 0 0 0 93837.3 0 235434 75524.6 0 91979 0 0 0 0 0 0 0 94256.3 72840.8 0 107806.3 0 60580.5 0 0 0 0 0 0 72927.4 0 82686.5 0 125061.8 0 135396.5 141943.4 0 74000.8 0 18390.5 126123.3 67314.7 0 0 0 83155.3 0 0 0 0 0 0 0 0 110135.1 0 0 0 0 0 0 258998.3 0 0 0 0 0 0 0 0 0 354.1823_156 C09970;C15030 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester M_[-0];M_[-0] Multiple NA;NA 354.1823 156 2;2 354.1909_178.2 0 165408.1 220675.7 242878.7 195189 57178.9 93768.4 55986.2 102333 194072.4 416321.5 75607.8 135299.3 52626.4 76069.9 101789.9 0 189086.1 208537.1 0 175304.8 74334.5 109866.9 0 143105.8 231454.7 199929.6 139431.4 151700.4 1041213.1 0 161556.6 216869.3 0 55279.1 425057.1 295367.9 0 0 212787.8 53330.9 89010.1 0 122537.3 216085.7 43158.8 0 0 259172.7 169433.3 216135.9 364572.2 465092.4 413393 0 212447.4 258065.3 324069.8 267244.4 138574 11774.9 145522.1 108544.8 0 64604.6 240201.7 13417.2 130476.7 254883.4 519246.9 137851 9563.8 0 0 464117.3 346869.4 0 26890.6 124500.3 60402.5 492455.7 0 309184.6 17982.7 0 166469.1 40365.7 96337.7 139678.5 126128.8 270057.1 21458.6 203214.6 6340.6 0 127979.4 15939.8 251118.8 341367.6 313017.8 241837.4 257778.8 175722.4 85485 269678.3 55495.3 136820.8 0 193638.8 240527.3 0 96613.2 105486.9 0 502003.1 0 379072.2 107905.5 0 125548.6 54141.1 259842.2 130385.1 203318 224106.9 0 93154.4 93692.3 25451.7 148652.4 0 190985.2 177752.6 834820.1 0 97125.3 179928.2 0 220806.4 77095.3 56395 92401.6 0 126593.6 249905.5 325648 369505.1 444251.9 291325.5 157406.8 251090.9 112149.9 160657.7 0 654218.6 0 0 121886.9 155366.4 134834.9 0 138381.2 0 0 190738.7 276530.2 0 199129.9 415881.7 303567.6 0 60927.4 0 255365.2 164650.1 0 0 108072.7 122780.4 72046.4 0 0 66851.9 0 166983.2 46896 238504 0 72707.1 0 64956.3 0 191518 267136.6 208913.8 111953.2 542881.8 499323.2 213065.9 282267.4 242167.5 205620 37904.5 0 216566.8 0 149094.7 0 150483 33455 56058.6 139743.3 172114.7 159331.7 245975.2 11150.8 138430.2 21324.2 0 80101.1 156777.6 132998.5 372715.8 425091.1 0 0 861354.9 305450 0 0 114087.7 0 156292 0 0 213193.2 101626 25968.4 0 101055.6 238042.2 0 103960 203217.5 188766.1 219799.6 0 354.1909_178.2 - - - - - 354.1909 178.2 4 354.1919_42.5 0 762279.5 30872.1 330681.1 392644.1 1525348.3 1462929.5 594348.8 2052341.7 2310593.5 430150.5 1192993.7 357965 593150.4 1105344.5 683823.3 651573.3 786450 1318227.4 1060011.7 1136592.7 1400197.2 1174728.5 866995 995310.9 72447.9 315206.9 1429993.5 1707613.5 702889.7 732960.7 444002 2277058.6 0 1111455.7 2013807.3 974345.7 1084749.1 567697.8 755361.7 1423715.7 1311954.7 1069848.7 1168463.4 1795072.9 1445347.3 771423.1 0 100189.6 255153.1 557679.6 0 0 0 558581.7 1289052.6 393967.8 908227 1262626.2 509383.5 1998047.3 527230.9 915554.7 0 1919730.6 2079356.6 1532083.5 1186695.8 1126629.1 1754943.7 395530.5 777061.9 1227811.1 906829 0 1366290.2 737496.6 908715.2 765733.6 299907.1 2070938.7 179480.5 1031477.2 86858.7 963280.2 1171955.4 849837.6 1013318.8 1453748.7 1590206.4 988812.8 1505985.9 661386.5 586939.3 0 724198.7 1101116.3 0 455476.2 294417.9 0 0 0 765331.9 790114.8 1143160.8 866569.9 368148.5 1113086.8 1272431.3 1146301.3 530351.4 1263847.7 533366.3 695006.2 874849 1031248 1095942.5 452269.6 1124290.2 588429.3 1571164.1 612022.7 0 889394.9 1170366.8 991915.8 565108.8 714555.2 1185957.9 0 2911255.7 1725583.5 699198.9 0 2826384.5 738952.2 0 1110459.3 1185398.7 1433027.6 1123764.1 717470.2 984900.2 1392116.6 1012934.5 97645.1 1386079.1 132278.8 514816.6 618121 575444.2 1093058.8 717289.2 3675363.3 642754.6 818262.5 781816.8 868628 702120.7 785601.9 955016 712078.3 728013.2 1022816.8 2459969.3 2106539.6 1550648.7 613493.1 867752.1 626909.1 651109.9 817029 575329.2 566265.7 0 0 849970.6 869837.3 1068441.4 886950.3 1599667.3 1527827.8 0 1236811.5 611572.6 1096947 0 862994.7 605156.9 931418.2 627025.6 1737530.4 861610.3 830690.7 962600.5 555155.3 817178.1 553997.9 486756.8 402194.7 0 820523.2 0 1504013 756724.8 1286590.8 876832.9 1469682.7 1397556.2 1799795.7 1730543.7 2439798.2 649716.5 1664701.7 1070619.3 1143486.1 1091608.5 0 1375575.7 464230.6 1479258 21795.9 183515.8 745265.5 454062.2 575229.9 1621779 389106.4 0 1349611.6 0 483315.6 660917.1 0 940545.7 1901500.5 617700.1 0 896457.5 570731.1 1226674.6 849261.3 0 413786.4 277235 0 354.1919_42.5 - - - - - 354.1919 42.5 4 354.2035_172.8 0 2786745.8 1429472.8 1466426.3 445678.5 156273.9 39158.3 0 0 0 0 0 0 1335725.4 474075.9 0 0 278219.4 0 0 0 0 0 0 517465.7 139843.4 157457.2 0 380560.7 0 1975278.6 0 0 0 0 329318.1 0 0 0 0 0 59668.8 0 18110.1 0 301707.7 0 296996.4 44518 41101.6 598963.4 150048.2 255181.2 250972.7 210769.9 222624.1 0 290751.5 0 0 341510.5 120903.5 116339.9 10376478.2 187403 0 253874.7 127346.9 153558.7 252979 300040.2 80097.2 69999.5 145801.8 265914.5 262690.7 161652.2 183126.7 106663.3 153571 208307.2 431845.5 258020.8 94031.9 103756 58177.7 97981.1 98213.7 0 66077.9 0 96383.8 48052.9 75943.3 0 0 748244.8 255414.1 240296.5 130497.2 0 299316.6 239146.1 63745 1739363 0 0 0 0 0 1341950.5 0 0 625865.1 0 218050.6 0 0 2729775.4 0 0 0 0 653125.2 954361.5 0 0 0 0 0 0 0 420099.9 0 223521.3 1121597.7 0 0 0 0 0 96829.7 1112533.9 86609.7 0 0 45561 252038.2 197104.6 341524.2 276626.3 236835.3 0 0 264646.6 317135.8 0 0 0 0 0 0 0 0 0 410717.7 335262.1 0 371551.8 295856 0 0 0 397750.6 431413.1 0 0 187094.6 0 935649.2 644030.2 317115.3 0 0 0 94357.9 0 0 0 131456.9 75679.3 586354 0 0 0 557325.8 342358.3 347366.4 718932.2 1429563.5 53056.7 62074.2 353477.6 568988 0 0 0 957409.9 0 0 730426.9 0 453834.1 370118 0 634957.4 0 404583.6 177680.8 0 0 0 0 117084.4 0 1013098.2 0 524301.7 0 0 0 0 0 121634.9 60613.4 0 512461.7 199471.7 0 105665.8 0 0 0 91784.9 71576.4 0 0 354.2035_172.8 - - - - - 354.2035 172.8 4 354.2178_187.9 2365627.7 947130.1 1969515.5 0 0 61836.8 0 0 0 0 0 206129.3 0 0 1286859.9 0 0 0 0 0 0 243021.3 274488 0 0 15550.4 0 0 0 0 0 0 0 0 0 0 0 0 330477.9 0 0 0 0 0 0 1369150.4 0 0 1456235.2 20441.5 0 0 259032.6 0 0 0 0 271614.4 0 1175810.7 686497.4 643736.9 0 913132.1 197546.6 0 0 0 0 0 0 611723.6 191153.2 0 245483 247885.8 301119.6 139656.1 0 617383 0 251999 0 765557.1 859144.8 0 0 0 0 0 0 0 0 0 0 0 303450.3 0 228509.8 3579690.7 0 2356865.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224650.3 864837.6 0 0 0 0 532594.9 0 0 0 0 0 0 0 227216.5 0 0 333188.7 0 0 0 729574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1172853.9 0 276951.9 0 0 0 929927.8 0 0 0 0 0 0 0 0 0 0 618382.8 0 0 404381.7 0 0 0 0 644238.6 496620.8 0 0 0 0 0 581855.8 298276.6 673063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169312 0 0 0 0 0 0 0 0 1470305 354.2178_187.9 - - - - - 354.2178 187.9 4 354.2368_85.4 0 4107730.3 3594852.2 3509569.1 0 0 0 0 0 0 3827913 0 0 0 0 0 0 0 562731.8 0 0 0 0 846267.6 0 3756197.3 3765778.7 0 0 2348963.6 0 0 936451.3 0 0 852617.8 729629.8 0 0 0 583995.6 0 0 0 0 984454 0 0 2961308 3308764.1 4596142.5 4276429.2 3297622.1 3208454.5 0 0 0 0 0 0 0 733527.7 0 0 0 0 0 0 0 0 599148 0 0 0 3295804.7 2857899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2528923.7 2897678.8 4288090.6 4406865.3 3299295.4 3293445 0 0 0 0 0 0 0 0 0 0 0 833659.5 0 518144.6 1154148.4 0 0 0 979495.2 0 3376633.6 0 0 0 0 0 0 0 0 0 0 0 377340 0 0 0 0 0 0 0 0 0 0 3402503.1 2950426 4506144 4164677.3 2643787.1 1685088.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329232.3 702839.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3570759.1 3194035.5 3246086.7 3980873.8 2636465.5 2666017.6 0 0 0 0 0 0 0 412701.3 0 0 0 0 0 0 0 0 0 0 0 0 2622137 2983742.8 0 0 488897.7 0 0 0 0 0 0 0 0 0 0 0 711968.2 0 0 0 0 2767243.2 2149681.4 5156373.3 0 354.2368_85.4 C00639;C02314;C04741;C04843;C05959;C06438;C13809;C14782;C14809;C14811;C14814 Prostaglandin F2alpha;(5Z13E)-(15S)-9alpha11alpha15-Trihydroxyprosta-513-dienoate;()-Prostaglandin F2a;7-35-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl-5-heptenoic acid;9a11a-PGF2;Amoglandin;Cyclosin;Dinoprost;Enzaprost;Enzaprost F;Panacelan;PGF2a;91115-Trihydroxy-(5Z9a11a13E15S)-prosta-513-dien-1-oic acid;Prostaglandin F2a;Prostin F 2 alpha;Protamodin;U 14583;(5Z9alpha11alpha13E15S)-91115-Trihydroxyprosta-513-dienoate;Prostaglandin F2beta;Prostaglandin F2b;Prosta-513-dien-1-oic acid 91115-trihydroxy-(5Z9beta11alpha13E15S)-;5-Heptenoic acid 7-35-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl- stereoisomer;9beta11alpha-PGF2a;9beta11alpha-PGF2alpha;PGF2b;PGF2beta;Alprostadil;Prostaglandin E1;(13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;PGE1;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoate;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin A3;11-epi-Prostaglandin F2alpha;11-epi-Prostaglandin F2a;11-epi-PGF2alpha;11-epi-PGF2a;Prostaglandin D1;91115-Trihydroxy-prosta-513-dien-1-oic acid;8-Isoprostaglandin F2alpha;8-Isoprostane;8-epi-Prostaglandin F2alpha;111215-THETA;111215-Trihydroxyicosatrienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyicosa-5812-trienoic acid;Trioxilin A3;(5Z9E14Z)-(11R12S)-81112-Trihydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11R12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin B3;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyicosa-5814-trienoic acid;111415-THETA;111415-Trihydroxyicosatrienoic acid;(5Z8Z12E)-111415-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-111415-Trihydroxyicosa-5812-trienoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=PXGPLTODNUVGFL-UAAPODJFSA-N;InChIKey=PXGPLTODNUVGFL-JZFBHDEDSA-N;InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N;NA;InChIKey=PXGPLTODNUVGFL-ZWAKLXPCSA-N;InChIKey=CIMMACURCPXICP-PNQRDDRVSA-N;InChIKey=UKVVPDHLUHAJNZ-UXHICEINSA-N;InChIKey=PRMWQIVYOYCJQC-YZSNCDGGSA-N;InChIKey=WPLPEZUSILBTGP-CIQDQOFUSA-N;InChIKey=GOHNIXDAQODZKP-OZPSOFALSA-N;InChIKey=YCFPVUKKIWMCJK-LTCHCNGXSA-N 354.2368 85.4 2;2;2;2;2;2;2;2;2;2;2 354.2469_198.4 1528151.8 523543 584531.7 570792.2 0 1061090.7 606884.6 593546.1 671198.5 2778245.9 820617.3 1017203.7 1141163.2 407918.5 968291.3 475057.1 1094370.9 1114158.4 1013093.4 0 1368731.2 1430428.3 723666.2 608469.1 566274.8 611003 620757.3 855626.9 1389515.7 817927.2 1296371.8 831270.5 803306.1 1275710.6 573057.5 787368.8 674298.6 0 408166.5 1069557.4 766148.8 1098979.3 0 604196.4 3291828.6 1392924.8 0 387624.8 570399.2 613692.9 679598.2 463044.1 565750.2 490365.6 830322.8 1240007.3 1311464.4 933505.9 1666671.1 1216212.4 345115.8 655924.6 719398.1 1213069.8 158922.8 2037673.7 602791.1 929314 1548409.4 1854873.6 582554 458144.8 1392315.6 1625565.6 527987.9 745126.7 416982.6 1584416.2 552596.6 826714.3 1656146.4 769582.7 16988 285661.3 1318424.5 956323.6 981284.4 916122 1750289.2 1623888.8 1118143.8 1447010.3 310402.1 1791992.2 249399.8 363108.5 422208.3 564590.5 599644.1 605073.4 413571 458860.6 379848.1 796122.2 841247.3 957142.8 904256.2 0 1044996.3 1056481.4 814314.2 204839.7 647005.3 1047628.2 607700.9 1633923.3 1114389.7 980142.1 0 1455776.9 818315.8 1088800.1 351776.3 491220.9 1654338.2 2508878.3 1229302 404970.1 440116.9 1092464 519249.3 2158806.3 1671723.3 182095.2 457654.2 1388866.7 1111081.9 0 1464372.5 1554281.9 1222526.3 1692307 284915.2 1174971.2 726507.7 1077175.7 455794.5 416869.5 295053.9 441940.6 465542.7 501561.6 291133.5 525176 2416469 374892.1 382417.3 907551.7 675540.1 0 1444266.1 938518.3 426985.1 1967505.4 1370476 2510937.4 1345621.4 1104415.1 537481.8 353591.4 1286495.1 829432.6 1428007.5 542259.8 481210.2 1031772.3 0 451495.5 1583690 758334.7 796953.7 1540841.9 821487.7 1219930.3 576817.8 903151.2 950606.8 937717.9 1745939.5 390010 935839.1 957567 615086 443493.5 1756601.6 846326.4 706382.2 705717.4 409483 513333.8 506377.8 565208.5 1025924.1 525755.6 1423601.9 1823781.1 1007985.6 560978.5 1157405.1 281157.4 709906.7 635640.2 2186202.7 290882.1 539228.8 1163699.5 898538.4 2268419.9 754872.1 1249260.3 1252800.2 1119028.6 477263.5 503230.3 0 402619.1 1289789.2 595980.8 949146.9 1094827.5 2024238.9 1567515.9 1057771.5 944915 0 991150.3 1535731.2 938826.1 479423.9 413409.7 260061.4 0 1201436.8 534689.5 422666 549581.2 0 354.2469_198.4 - - - - - 354.2469 198.4 4 354.2651_185.1 0 15099396.6 5006245.8 1736607.9 0 1829436.1 0 5585916.6 1792814.4 1824874.5 1755418.4 1749842.3 0 0 0 0 0 0 2115309.1 0 0 1850907.2 0 0 0 6995229.7 1817141.2 1840506 3484617.7 1835024.2 0 0 0 0 0 0 0 0 2143079.2 1761757.5 1674639.5 1753213.8 0 0 0 1887579 0 0 1727069.1 1735225 20077967.7 13767986.6 1298807.9 1324613 0 0 0 0 0 0 0 0 1367925.6 0 2181476.9 0 0 0 0 0 1400048.3 0 0 0 1492187 0 0 0 0 0 0 0 0 0 1327157.6 0 2122251.8 0 1370089 0 0 1410971.6 0 0 0 0 0 0 1503726.3 13757483.8 19708537.7 0 0 0 0 0 0 0 0 0 1259524.5 0 1312469.9 0 0 0 0 0 0 0 0 1241710.7 0 0 0 0 0 0 0 0 0 1309309.2 0 0 0 1488604 0 0 0 0 0 1315628.9 0 0 0 0 0 1240851.6 7336716.9 10467572.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239253.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11011432.7 7746309.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8751643.7 0 354.2651_185.1 - - - - - 354.2651 185.1 4 354.2731_268.2 7713424.4 5060723 6755314.5 6601644.3 7165008.9 5978628.6 4958059.8 6225435.1 6775048.9 20832086.4 11639812.3 5737638.4 6059897.4 3703019.2 7461782.7 8878134.5 8036862.1 8361638.9 8363741.7 17265744 19957142.2 6772548.9 4035067.7 8665252.1 9537492.4 6678923.6 6274485.5 6258247.2 7269843.7 10739383.7 10409286.9 6768872.8 10613003.5 14904557.3 5948978.5 7959108.5 10702830.9 8824784.1 4464330.5 10231987.2 1742232.2 7430265.4 12557587.1 10558788.7 11079038.5 4387572.6 12515017.6 5751895.3 5816229.5 5627789.4 5151911.6 5371411.5 7950980.4 8186661.7 8018915 7606638.4 15249551.8 10617820 9293938.9 5322008.2 5770298.3 9552783.7 6013885.6 5736928.8 5790841 16560608.3 6272115.8 8334261.6 12867812.6 16950418.3 9079296.4 12164814.8 4614921.6 9463321.8 7495620.5 7012779.2 2356717.6 5421051.3 9991159.7 12840047.7 6343805.9 8377260.3 8876592.3 9176828.4 5353483.5 980676.8 7470464.2 4936632.8 4322145.8 11099539.1 3966961.4 6315458 5097095.4 7825247 11809856.8 9629778.1 16681533 6274396.8 6452548 4206043.9 4382530.5 6011558.7 5923837 4717447.9 17720634.9 11177537.3 10817437.4 6412887 14498953.8 11194724.4 7699808 6001922.4 11630658.1 6176539.7 18592432.9 3448131.6 10398943.8 10035025.9 7918349 10044383.3 1053962.6 11559841 8450195 5943933.1 10170297.4 12891162.8 7856584.3 6680973.4 11955776.2 7589693.3 3936207.3 11085316.1 10635008 7321750 5387914.3 6812000.1 8237625.5 4062344.5 10874346.1 14302829 5234479.4 6648409.2 1736495.2 2301569.1 7686861.8 10099575.9 6926597.4 6662462.2 4467527.9 4432127.4 6389845.4 6614151.7 5016587.7 3238033 14619053.1 4984491.2 7558102.5 6932869.7 5268463.3 8305897.7 4279957.3 5286605.4 8835021.1 17275775.5 8564169.1 13343330.2 9775569.1 12283391.7 5606423.3 8065709.9 12957384.1 4148572.8 4427891.6 7181124.6 7142474.6 7179124 14141443.7 5915155.2 14394100 5523699.8 5496375.8 4122577.7 9584299.9 13648410.6 13934143.1 6905510.8 9355238.5 5532751.1 6342965.8 10702342.7 1418892.9 6440497.4 11104410.9 14567109.4 11682244.1 4573339 9297505.4 8595082.5 4564354.1 3868033.6 6273030.7 6617279.9 11135158.9 12738248.8 5563875.4 7785906.4 9511525.3 7673443.6 6333751.3 5556128.7 5105210 6639591.6 9015598.3 5820123.7 10072350 6988738.3 17930302.8 10174128.6 6052484.9 6643588.5 19175625.6 8912752.1 5833301.8 5939019.3 12612134.8 10907895.8 9973650.5 7506952.5 10091657.9 5175793.4 13607015.4 6900404.6 6471641.8 9660374.9 0 8665966.2 115749.2 14039102.6 8825047.4 9805133.6 1280040.8 10059485.8 9524379.7 6264207.3 6010450.9 3728275 4751055.4 354.2731_268.2 C12280 Methyl acetyl ricinoleate M_[-0] Unique NA 354.2731 268.2 2 354.3012_194.2 330330.7 179422.9 379866.5 348300.8 854555.4 792829.8 393526.1 620382.8 882382.7 1035130.6 534974.2 529187.1 696053.7 270358.1 1142039.9 386436.1 454431.5 1166689.1 880633.9 884234.4 761470.6 843982.1 409371.9 583366.9 619213.5 419979.7 436202.4 640105 778451.1 572676.1 668612 798975.4 685504 616019.2 672883.9 594631.1 651725.1 561699.3 899790 1180652.2 415143.8 656026.6 1320691.1 788600 925130.8 870842.7 423086.5 942192.7 381178.7 411106.2 269116.5 314617.5 524365.8 521371.6 840854.1 872953.3 882117.7 875663.4 797198.8 517191.1 617508.1 1310464.2 740997.8 1110278.7 630113.6 1127683.4 332533.2 707457.1 885222.3 725204.3 1202325.6 833851.4 621317.9 304852.4 544049.2 496576.4 602976.2 639014.5 1157475.4 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1857949.5 1808947.7 1537747.2 3017797.5 2137077.1 1362364.6 1545566.9 1866175.4 1785497 1957796 3072444.1 1914306.9 1894850.9 1483917.1 1347197.2 3422826.6 0 1573461.7 1529524.2 1588199.8 6498410.1 3032667.1 1670554.8 1372990.7 1436185.5 3152149.1 1345868.6 1607776.5 4884759.4 354.9854_20.2 C19331 Arsenobetaine 2M-H Unique InChIKey=SPTHHTGLGVZZRH-UHFFFAOYSA-N 354.9854 20.2 4 354.9937_34.8 9470171.5 16548264.2 13415805.3 15571527.4 1342755.5 1728952.7 1055511.9 0 0 0 0 0 0 0 0 0 0 0 2323379.7 1432976.8 0 0 996890.2 0 816679.9 15348558.2 15766072.9 1392160 1858411.5 1915485.7 0 0 0 0 0 0 0 1341732.5 0 0 0 1735889.8 0 0 0 823086.4 0 0 15040904.1 13593443.7 17362430.8 21661994.9 20019708.3 18927257.1 3809457.7 3180532.9 4865089 0 4525199.7 2882184.5 0 0 2134018.2 2527417.5 2811112.4 0 0 0 3001885.5 2819212.4 0 1784315.3 2382886.4 0 18935870 17954157.4 2968076.4 4424871.4 2267709.6 1730425.1 0 2109742.7 1617227 4460261.3 3386134.8 0 2082781 0 0 0 0 0 2838486.2 0 2323478.8 2130625.3 2647544.3 17688084.9 16915456.8 18960353.4 14381181.1 12194522.3 12469248 0 0 0 0 1848995.4 1472897 0 0 0 0 1509130.6 1927031.3 1802224.3 2779222.2 0 0 0 0 0 0 13468866.8 1523928.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545538.4 0 1612571.1 0 2662801.1 0 21296170.7 20849903.9 17211267.7 15338569.3 13681581.9 12395957.7 1347937.7 0 0 0 0 0 0 0 1183843 0 0 0 0 0 0 0 0 0 0 0 533914 16608229.4 13444692.2 3644319.4 765219.7 961578.3 0 0 0 442231.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13747306.3 9176822.5 15344991.8 14670819.6 14083976.1 14870184.1 565921.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15145312.8 14501590.8 214885.6 430986.9 711754.7 0 0 0 0 0 0 0 0 1197926.4 0 0 0 0 0 0 0 12288071.7 12302299.3 13825094 5622209.5 354.9937_34.8 - - - - - 354.9937 34.8 4 355.0095_32.5 0 20384222.2 16580010.2 15119112.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21749132.2 16780744 0 0 379603.5 0 0 0 0 564642.5 0 0 0 0 0 0 0 0 0 0 0 0 0 16345549.9 13832518.6 15752668.8 27240517.7 20541755.6 17517029.2 192969.6 0 0 0 0 0 0 0 0 0 0 0 142935.3 0 0 0 189703 0 0 858859.7 22872460.9 13404544.8 0 0 0 1266541.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141241.9 0 0 13125344.2 8925596.7 10071534.4 19509083 14490629.1 13132129.9 0 1536803.4 0 0 0 0 0 622626.2 0 147512.2 0 913452.4 0 0 0 0 0 0 35623.4 1222563.4 16714914.9 473079.5 832458.4 0 0 0 710360.5 0 0 0 0 1872532.6 0 435907.3 0 0 0 0 0 0 275982.1 0 759351.5 12881716.7 11823549.9 14928083.4 9645770.2 8507244.5 6122583.2 1501072.6 586693.8 335513.2 426443.3 706524.9 260121 264876.3 2476040.4 280862.9 316648.9 316669.6 664582.1 0 249999.9 400451.3 0 307860.8 363023.9 320069.6 9313154.4 6265783.6 15690851 8675951.5 0 315622.3 242789.1 0 786498.6 916617.9 252371.4 2566361.4 279809.4 3064853.2 0 1738585.3 285970.5 0 925149.1 829350.8 246306.7 1270330.7 245012.8 718687.5 614035 13950378.1 6271718.9 13303292.1 11711367.1 761115.2 5820076.3 297209.2 969435.7 545301.9 698466.4 0 2034053.7 221999.6 1426817.8 0 0 0 328803.9 0 813193.8 1532246 0 768305.7 0 3609037.6 2726182.2 14348783 2180090.4 900387.2 1530713 1609980.9 0 2855746.5 2386328.3 0 199543.6 1477319.7 0 1859801.9 1959627.3 2993954.7 0 0 0 550530 1864686.3 1667145.3 10220531 11223041.9 0 323077.5 355.0095_32.5 C19020 Azothoate M-H Unique NA 355.0095 32.5 3 355.0105_181.9 0 0 0 0 314807.9 412248.9 192799.5 352693.9 0 351811.7 169041.5 0 422734.7 204757.3 364611 288275.5 391953.9 289949.9 443710.7 0 0 362520.1 385820.1 0 234447.2 0 0 430023.3 191697 370135.6 0 308978.3 149929.4 0 0 254278.6 0 376305.8 339608.9 332752.4 286879 435633.7 435209 441253.1 151645.7 372029 286225.6 254221.6 0 0 0 0 0 0 182185.8 190570 434717.5 309515.6 411281.5 337010.9 358460 219822.1 284579.6 394584.4 288610.3 428420.5 283346.1 419467.8 162120.8 244637.4 218123.5 520445.8 262953.5 275963.6 0 0 255078.4 331073.2 514769.8 264346 223664.9 389609.9 396916.5 436135.3 331961.3 316963 294461.7 361744 298277.8 245726.6 242403.1 469734.4 338124.9 406569.7 212254.7 425485.6 227986.2 0 0 0 0 0 0 244483.1 442427.7 254698.5 314124.1 307968.4 188329.4 331499.5 362036.9 466413.5 333243.7 187905.7 277733.2 274012.2 359139.8 301895.3 178663.8 312897.8 351096.6 307326.3 246143.3 0 300439.1 604162.6 330364.4 310179.3 309412.9 331183.9 375713.7 293972.9 324094.6 402393.6 290442.2 484666.4 276626.3 166703.7 276512.1 403730.5 498693.2 365275.4 371687.7 297292.3 220163 504592 281360.9 282046.1 0 0 0 0 208604 178365.1 451993.7 259643 250946.7 205104.4 374058.6 189538.1 248254.7 344551.7 322422.1 392501.8 332008.2 482021.5 320051.7 0 356788.1 428562.8 256921.6 281229.1 294144.9 118437.2 0 0 307560.4 293466.1 283348.1 472240.1 328627.2 383423.7 202414 310856.4 320513.6 0 321890.3 393735.6 504965.8 455605.2 311172 339230.6 445756.1 483204.7 419482.5 298914.9 412007.2 264483.3 209348.1 0 133670.3 117197.3 211578 257339.3 226850 231940.2 302350.8 395122.9 437459.6 444912.1 0 0 385605.6 361364.9 0 393100.2 399177.4 0 380657.2 0 359667.1 475583.4 383728.3 320620 398700.6 270565.1 482940.9 0 404439.8 357793.3 0 409131.4 290108.7 323163.8 187529.1 367747.7 317216 0 351357.6 0 425863.9 414104 380622.9 248654.5 319138.9 181327.2 483455.5 355.0105_181.9 C19020 Azothoate M-H Unique NA 355.0105 181.9 3 355.035_34.8 136900.3 2503836.4 0 4190.3 2096017.8 1938658.1 3284235.9 2467947.3 337695.5 1605284.5 4036473.1 1677037.9 3071484.5 4627946 874817.3 706883 2100051 2579643.1 4168711.1 4343539.5 2571304.8 3283362.1 2999170.7 4675724.6 3536260.7 0 1338576.3 1428563.8 3199353.5 2463358.5 2429301.7 3398978.9 3424666.2 5650681.6 11526558.2 3254911.4 4882019.9 2603010.3 4268371 4556823.4 0 2847640.6 0 2514086.7 3057828.2 2811980.7 636651.7 4491760.5 88765.5 62307.1 2777968.6 1845334.5 1936594.3 4742063.7 3783712.4 4392851.4 279570.1 0 2314837.6 3575837.6 2703787.8 4260553.2 4165898.7 4846623.4 4684311.8 0 0 0 2618408.7 5787084.2 1764796 4394192.9 3250027.7 0 2674887.3 2112521.4 3591791 3433892.9 790818.1 3145493.7 0 1010428.5 4570815 4420001.7 0 0 0 3432653.5 4672343.6 1644076.4 2897203.7 0 2882263.4 0 2436025.3 4460716 221029.1 1352395.5 161458.4 3727146.7 2581192.6 2161225.3 0 5463488.7 0 2049880 3530601.4 3908882.2 1316257.1 4237015.4 1849149 0 1421411.4 2240032.5 3400185.2 4117800.6 7966501.3 1942472 2754493.5 1357943.5 3911809.1 1435981.5 2830865.1 990157.9 3140552.4 297942.2 2093762.7 0 2135965.9 2158405.4 2435350 2894970.2 1879715.6 0 0 311672.5 3492035.4 0 558697.1 2123409 3645614.4 7028116.8 1220186.2 1381912.7 5081800.1 1644263.8 3493425.1 6189870.9 3346807.3 2539039.6 3077317.5 922280 2075019.9 2822310.4 1911047 1491258.6 0 1289745 1329838.9 2906240.9 2246066.7 2663604.3 1475510.6 2180970.7 6085579.6 15349798 873397.5 2982317.6 2804177 806230.4 2103511.9 2745875.9 2693143.7 1727198.5 906619.5 2778958.6 1725246 3422942.9 3242511.3 2170936.6 3215536.4 2859602.1 2813816.3 3920689.1 1546064.5 0 1174473.7 3846000.1 2888029.6 2300747.3 2542045.3 3085143.8 1793810.9 1656461.2 0 2377213.1 2837278.4 3211000.6 2547418.2 1766486.3 3219150.9 2922089.4 0 1951033.5 3240614.2 0 4825814.7 1520191.2 1219029.3 0 5961329.2 5648937.2 3550221.7 0 3863996 1008562.8 1449625.9 8639406.7 3549908.2 3089086.2 609273.1 4357254.7 2149913.9 1523383.8 1696184 2257018.2 398487.6 4655886.6 2288923.8 316133.3 9419391.9 457316.1 4783618.9 1730916.8 0 480498.1 4543902.5 2931292.4 0 1635952.3 1573359.3 0 437391.3 829833.8 721653.5 2306201.3 1906416.6 355.035_34.8 C12390;C12399 Dehydrorabelomycin;19-Hydroxytetrangulol M+Cl;M+Cl Multiple NA;NA 355.035 34.8 4;4 355.0352_148.3 3046040.4 1165897.8 572607.6 596452.1 821697.5 899365.5 729097.6 845049.9 694552.3 717543.1 395020.8 355663.2 394400.7 428426.6 410196.7 311554.8 685090.6 389411.2 516122.5 354962.2 299515.3 308603.2 1020322.4 376811.3 658215.7 1108224.7 1064459.6 764650.6 0 161372.1 34848.8 307018.3 1000160.3 0 0 1684453.2 60043.9 0 0 830756.2 34650 0 0 133791.5 0 0 0 0 665840.8 682866.9 1791510.3 1841102.2 1127768.5 1094125.5 20191.5 326396.6 1259435.9 547315.9 308454.1 686739.8 43642.3 666247 92575 396330.4 0 290935.8 0 29912.5 0 12867.9 390304.3 1957824.8 10077.4 0 1148433.2 1157734.1 239092.4 102479.9 326918.1 0 1878472.8 0 0 86253.9 0 0 9988.7 0 55270.6 1103704.7 59131.9 1191901.4 562781.8 37592.7 0 521689.9 903282.9 897068.4 845649.7 1230426.1 1298196.7 1291251 1305661.3 80132.4 156332 242365.9 79811.4 129956.3 0 154905.9 81423.1 228442.4 80793.5 255917.7 0 98524.1 151031.7 117609.4 81020 181987.3 966776.6 156056.1 2198675.1 1109622.9 78776 355213 148877.1 0 0 281206.7 248807.2 203560.4 1733331.4 158548.3 0 401857.2 174233.7 0 79154.9 121224.7 493711.6 90363.7 1254967.3 1574037.3 250204.6 99987.1 819199.2 800839.3 1498376 795950 665006.4 808683.3 806852.1 333071.6 478370.3 408484 272432.8 1076901 859146.9 114066.1 405049.5 425906.4 386639.2 200498.9 238814.4 328871.8 385616.3 143840.4 528448.6 513548 193660.7 190836.1 131877.3 454081.1 521893 235658.5 418447.2 142457.6 256484.1 107886.2 460721.7 528697.1 342627.2 167834.7 858824.3 0 142125.7 416612.1 137406.6 133483.2 296377.5 329136.1 453228.4 253068.6 0 0 3099178.7 3083962.7 917490.6 1839182.5 1441847.3 1385180.1 132083 241514.7 136211 0 206916.6 390739.7 148986.7 0 165801.3 116984.1 210125 0 153282.4 142626.2 0 114870.3 106051 107137.3 374204.7 0 514994.6 495354.1 0 119859.8 392380.2 163330.8 107369.8 0 0 1474369.3 105935.7 112995.9 0 0 381796.4 252591.4 0 244389.1 176348.4 0 411947.5 1366204.9 1370107.2 939681.1 2348254.7 355.0352_148.3 C12390;C12399 Dehydrorabelomycin;19-Hydroxytetrangulol M+Cl;M+Cl Multiple NA;NA 355.0352 148.3 4;4 355.0882_21.5 0 0 0 0 178779.9 0 0 1452246.7 0 1958632 0 0 852452 0 0 0 0 0 0 0 0 0 0 0 339099 0 0 1011398.7 0 0 0 1317276.9 881181.9 0 0 833365.3 0 461660.8 0 0 941959.2 891296.5 474841.2 0 0 0 191553.3 0 0 0 459137.1 0 0 0 406652.6 562091.9 0 657985.3 547316.7 467043.5 470542.9 617469.1 681672.3 569732.2 0 463186.3 534507.4 0 518790.9 0 0 434097 0 0 0 0 439862.3 0 0 0 578387.4 0 486971.6 437742.6 0 498294.2 0 0 0 0 461459.1 485541.9 410192.1 425474.5 412897.9 417495.4 438111.8 2556871.1 0 0 0 0 0 82697.3 0 130650.6 0 0 0 0 143615.9 82222.2 254262.1 559521.2 0 92922.2 0 0 0 0 1002754.2 1139064.4 0 0 0 498263.2 0 760398.7 0 0 0 1024755.1 767788.4 0 0 1348151.4 243551.2 0 0 0 82095.6 0 1342038.1 1478541.4 0 119271.6 0 0 0 0 0 0 784549.7 0 0 0 0 709701 574847.8 0 737372.5 481103 0 0 784688.1 0 0 0 803011.6 0 0 0 2261391.2 0 0 1239353.4 0 0 0 0 0 918322.1 0 676471.6 354356.5 0 0 0 0 33942.1 1213991.2 0 0 0 0 0 0 0 0 0 0 0 0 513172.1 0 0 0 0 450727.1 0 253359.6 0 0 218401.3 0 0 0 0 0 0 0 246165.2 0 0 318615.2 243206.1 0 0 223924.9 0 1877728.6 1295713.1 0 793470.6 0 0 0 242651 0 0 0 0 1068018.8 0 0 0 0 355.0882_21.5 C13758 Bay-K-8644;BayK8644 M-H Unique NA 355.0882 21.5 3 355.1639_295 147637 50660.5 79124.1 90646 159810 27193.3 0 0 173370.2 611452.7 263296.9 0 70383.5 0 0 0 77109.3 166398.6 0 335299.9 876206 132015.9 0 121141.7 124366.4 50383.3 48852.7 0 156022.4 396290.9 180622.9 0 138863.2 436695.1 66558.6 365652.3 0 132096.3 0 334697.8 0 152953 0 0 0 0 49700.5 0 0 154915.7 0 0 0 56193.7 0 0 375558.2 58240.7 0 124874 0 0 0 0 0 0 0 0 349702.6 345281.6 0 0 0 136852.8 0 74173.6 0 0 0 275462.7 371627.1 215124.1 0 0 0 0 7862.3 0 0 0 0 215670.1 0 113937.9 0 134029.1 0 0 0 0 0 0 23731.9 0 0 171581.9 0 0 379217.4 463338.9 0 139672.5 0 0 0 0 125819.5 233849.5 179705.8 129870.4 0 0 0 0 108562.6 231916.4 0 0 156595.9 90605.2 0 312604.6 33984 192487.7 0 0 0 0 194390.6 800904.2 0 0 0 0 0 206735.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264632.1 0 0 0 0 0 0 0 0 0 226854.7 0 0 15436.8 0 0 0 0 0 0 0 0 0 0 0 0 0 355.1639_295 C12574 Pheniramine maleate M-H Unique NA 355.1639 295 3 355.1675_182 0 0 197185.9 0 409130.4 481754.2 197608.6 240522.5 667711.9 254868.7 153043.2 358051.9 178917.3 0 419845.1 234349.2 266869.4 325292.8 0 344196.7 0 310643.6 0 355579 436553.8 0 74035.2 0 426042.8 417155.7 378703.4 317822 284395.4 247426.3 0 216826 0 344674 295073.4 473639.4 249923.5 178849.2 717523 193937.7 0 0 156845.8 331423.6 104887.9 0 222363.9 192125.3 117218.8 209248.1 256625 509349.1 380979.9 455563.7 400630.7 299568.1 0 405989.5 268223.7 229384.8 315034.6 0 323360.5 317778.2 258683.6 342821.3 131467.7 502187.7 0 247849.1 0 103493.7 311444.8 3758.4 569690 504346.4 377144.2 0 315464.1 0 461187.1 173768.8 305093.5 322205.7 166839.9 0 606694.5 0 290465.4 374720.6 0 306508.2 0 129635.8 106308.7 337717.4 0 167954.8 147608.4 265654 0 153884.2 425181.4 0 276382.3 491687.9 183542.8 600296.6 250415.9 389025.9 0 270539.4 208093.8 0 374904.6 271280.1 297342.4 159239.5 273805.4 187862.9 437833.9 248886 397657.4 476184.1 0 377052.9 279192.4 0 249245 735236.3 373003.6 677143.1 309332.4 0 354747.6 194594.9 0 223239.4 315443.4 290046.1 213900.8 213914.7 0 158395.6 186788 357622.3 0 96855.7 324426.9 248887 0 0 291010 532963.6 307163.5 297180.7 317505 393622.3 373352.8 500082.7 312283.3 413624.9 323882.9 0 245401.8 0 318566 251702.3 421710.4 0 0 232484.7 0 217073.9 219354.3 599039 678841.3 0 361786.5 208861.4 317649.5 317958 514288.6 229730.1 337833.3 216262.6 246080.4 346842.3 388571 52912.1 259815.9 0 171930.4 179733.7 203282.8 282667.2 188686.3 107414.2 220864.8 355126 248115.8 0 289374.5 0 0 0 358402.2 164535.1 466200.9 325452.8 231146.5 190762.2 0 226691.8 0 0 267597.7 0 0 0 262435.1 0 155385 0 280201.4 266394.7 301861.8 312877.6 298926.2 385767.9 0 443755.6 0 394950.4 348077.1 0 327633.3 378564.3 857521.7 450264.4 203002.8 154594.1 0 355.1675_182 C12574 Pheniramine maleate M-H Unique NA 355.1675 182 3 355.1879_178.5 0 1049811.8 535860.2 742220.8 170211.4 0 0 0 0 0 575407.5 0 463689.5 0 0 0 0 0 0 0 0 0 0 0 0 522593.4 555234.7 0 0 2102458.7 614506.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611662.4 649832.6 685200.5 474792.6 514922.2 542930.3 0 0 0 373856.5 0 0 0 0 0 2926245 0 0 359643.9 0 0 0 0 0 0 211218.6 507372.7 556496.4 226494.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405701.3 409544 442011.2 685129.7 572990.4 468478 0 0 0 0 0 0 0 757985 0 0 0 0 0 0 3738.7 1185018.1 0 0 0 0 401291.2 49946.6 0 0 0 0 0 0 0 0 0 323939.6 1091572.5 0 0 0 0 0 0 919831.7 0 0 0 698313.7 742390.5 477817.1 379501.9 707211.3 344877.2 0 247377.6 0 0 0 0 0 0 0 0 96376.3 0 417409.2 1187883.3 0 0 143254.2 0 0 0 0 780718.6 624174.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749410.5 985013.8 672456.4 480737.8 578281.4 453752.7 352524.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706579.4 627288.9 0 0 875065.1 0 0 0 0 0 0 0 0 0 0 0 1235996.3 0 0 0 0 237694.7 498632.8 340816.6 0 355.1879_178.5 - - - - - 355.1879 178.5 4 355.2046_187.4 0 15283850.1 15876658 14783725.1 0 0 0 0 0 1293742 11359843.8 0 0 0 0 0 0 0 8297231.2 0 0 0 0 7584656.4 0 17167775.7 16917265 2781898.5 0 11338833.7 0 0 7660875.8 0 0 8571516.8 6348881 0 0 0 0 0 0 0 0 0 840273.9 0 21034915.7 20688887 27863866.7 19058256.6 20601401.9 20516579.1 0 0 0 0 0 0 0 6826222 0 1106009 0 0 0 0 0 0 6239711.4 0 0 0 20524782.3 20841446.6 0 0 0 0 4303092.5 0 0 0 0 0 0 0 0 0 0 4700722.3 0 0 0 0 0 16524965.8 16311220.7 20387900 20436784.5 18968907.4 18305273.1 0 0 0 0 1885060.4 0 0 0 0 0 0 7312344.2 0 9185228.6 11050864.8 0 0 0 10533989.3 0 19218797.7 0 1791382.3 0 0 4812749.4 1765964 0 4155601.6 0 0 0 5666703.1 0 0 0 0 0 0 0 0 0 0 24471890 23650059.3 20569087.6 18564194 18077389.8 12801937.6 0 9803191.5 0 0 0 0 0 0 0 0 4490287.5 0 12588416.3 0 0 0 7205459.9 0 0 0 0 18729755.6 14934911.5 6829953.4 5398705 0 0 0 2199250.6 0 0 0 1815748.6 0 0 0 0 0 0 0 0 2216790.4 0 0 26910416.6 26821932.1 19021992.3 16537411.9 15403457.4 15239187.1 0 0 0 0 0 0 0 597993.4 0 0 0 0 0 0 0 0 0 0 0 0 19205983.8 18275047.8 0 0 10383580.4 0 0 0 0 0 0 0 0 0 0 0 5866376.8 0 0 0 0 17165911.6 15954061.9 20342780.4 0 355.2046_187.4 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 355.2046 187.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 355.249_81.6 0 0 0 0 100403.9 636577.1 370904.4 292592.3 0 457585.3 355535.8 232121.1 0 0 0 0 0 131251 0 122560.9 0 113345.7 277404.2 0 0 0 0 0 0 119468.6 0 685401.9 419822.5 0 0 640949.4 193334.5 0 0 0 294097.8 0 0 0 188085.9 223224.5 0 144662.3 168094.2 0 431118.4 211828.8 298266.1 211583.5 0 0 0 0 151926.8 0 0 338177.1 0 0 0 0 759962.2 0 0 0 437233.7 0 235097.3 265563.6 257314 0 0 345303.1 0 172104.3 0 166093 126902.4 0 718657.1 615675.8 585773.9 98850.2 0 0 0 0 0 0 0 0 321778.8 227042.4 134810 239846.6 485271.6 190031.7 356156.1 159270.1 0 0 0 0 0 155853 0 0 0 224795.2 226083.1 0 351432.6 0 0 377618.8 0 411625.9 0 0 182238.9 0 0 0 0 0 0 0 79974.1 0 0 420952.3 0 4922 0 33883.8 333905.6 0 431465.3 317847.8 558481.2 0 330193.9 175740.5 470061.9 467545.4 153051.5 0 488254.6 0 0 0 0 0 0 0 0 631903.2 237914.7 0 132812.8 0 146946 0 511671.9 0 0 0 0 194143.3 0 0 0 0 0 0 289487.6 0 0 0 259807.3 0 0 0 0 0 306948.8 0 517438.1 0 0 0 175129.6 0 306532.3 542145.3 229377.5 344325.9 0 297944.1 402364.4 0 0 0 0 0 182778 0 0 0 0 0 0 0 155627.5 0 0 0 0 0 0 0 0 0 0 194551.3 0 368536.3 0 0 0 0 0 0 222704.4 0 0 0 0 0 0 237982.8 0 355.249_81.6 C06475 Prostaglandin F1alpha;(13E15S)-9alpha11alpha-91115-Trihydroxyprost-13-en-1-oic acid M-H Unique InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N 355.249 81.6 3 355.2499_194 0 0 0 0 0 606532.1 240593 405429.1 0 528649.7 924624.9 564933.9 0 0 0 0 0 0 0 0 0 0 387117 0 0 0 0 0 0 696680 0 0 659601.3 0 0 703464.4 0 0 0 0 630427.5 0 0 0 849854 369905 0 215361.5 492776.9 0 758712.8 499433.3 724340.5 264896.4 0 0 0 446852.9 277234.3 0 0 0 0 0 0 0 642860.6 0 0 0 986891.2 0 0 443350.6 784501 0 0 335339.2 0 0 0 0 0 0 0 472098.3 573818.6 0 0 0 0 0 0 0 0 0 0 629493.4 285006.4 600144.4 723960.3 550641.5 903948.6 677296.2 0 0 0 0 0 0 0 0 0 690095.8 0 0 487664.7 0 0 219231.4 0 325768.5 0 476552.7 493200.5 0 318127.8 0 0 0 0 0 314221.8 0 0 233923.6 0 0 0 0 621863 0 623558.2 605297 0 0 794512.5 495309 772519.3 624116.8 0 0 448706.6 0 642859.9 0 0 0 0 306212 0 853661.5 475607.3 0 585853.9 442374 0 0 416796.3 0 0 0 0 654599.3 0 0 0 0 355755.6 0 518395.5 0 0 0 0 956968.9 0 280157 0 0 0 0 0 0 0 0 691007.2 326718.5 697089.2 643425.6 795368.4 846785.7 514839.9 0 234491.1 0 0 0 0 0 0 0 0 0 0 365981.2 0 0 0 0 0 0 0 0 0 0 0 0 0 566649 366771.8 0 0 0 418337.8 0 0 0 0 0 0 0 0 0 0 692710.5 0 355.2499_194 C06475 Prostaglandin F1alpha;(13E15S)-9alpha11alpha-91115-Trihydroxyprost-13-en-1-oic acid M-H Unique InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N 355.2499 194 3 355.265_248.6 8321559.1 5103610.2 8928357.7 7649838.4 5412022.3 5421013.7 2799757.9 8639925.4 3378283.7 9571866.4 15680706.8 2768584.9 8494252.5 3493310.1 6201668.1 8024707.3 5775928.8 6401162.5 6770702 11081769.7 2826526.9 2929323.6 1184359 7325548.1 4430565.5 8954251.6 9221669.3 2505627.4 3655424.8 17196449.1 8332498 8849236.8 4395065.7 5989145.6 4802375.7 4316632.6 10787922.9 5072480.8 4378018.9 9416833.5 0 6228713.6 10978910.8 9170135.3 6194924 3464872 9757991.1 4445927.7 6747547.9 7601434.8 5916528.4 5911481.5 7564710.5 7758562.9 7368653 6495464 6129309.2 8338544.7 6718788.7 5654078.8 9965968.8 5240481.2 4734659.6 4706711.1 9109466.6 10830546.2 4830724.7 4101808.8 10602076.7 8066983.4 4428415.9 10189174.8 2107751.6 6197991.9 8037569.6 8870959.6 2419008.6 3186575.2 10522238.6 10948515.7 2310415.5 4426996.5 7165844.8 10891368.3 3307842.4 3992678.7 1869368.3 4705548.5 5287358.7 3739894.1 2571044.5 5800596.4 4182903.9 2558687.1 16394609.2 7292547.6 14005966.6 6868601.3 8006892.5 6155013.9 10050439.3 7119319.6 6289297.5 3110114.9 0 978878.8 9279697.3 8015537.7 13992817.1 5872286 5751427.1 10975738.3 9742174.7 4352001.5 7276737.5 4979811.2 10184103.9 9254174.7 11185576.1 3481771.8 4199107.4 7781611 8655481.3 7120672.8 4167581.1 12581447.9 7209072.8 4790390 2496668.6 3875480 3368627.9 10242817.4 12335723.2 14344366.1 5352153.6 3385087.7 5058813.4 3579427.5 2219219.2 4794043.8 5699395.7 3328158.7 3376047.7 3697109.9 8588569.9 7258938.1 7470462.7 5880757.8 6878481 9482794.4 5535744.9 6303166.5 3429424.1 1148299.5 5602176.3 6092232.3 5506038.4 9100554.2 5507429 9981907.1 3367412.8 5167756.2 4734749.2 8046951.1 8064421 8687053.2 2316361.2 14883526.7 916983.4 4510180.2 0 2058695.6 2048971.4 8761438.9 6284452.7 3047843.7 9431345.2 5799995.9 13885274.7 5902030.6 5806918.1 916992.9 11359342 9798321.1 7357677.1 8359494.6 7244261.2 4080866.3 4187635.1 10699794.9 5318971.6 6924719 6636062.3 10781626.7 7971259.7 4103124.8 9890552.8 8828475.8 8833142 6748446.1 6332986.7 5894472.5 7772488.4 15353389.5 4301127.8 3642001.2 7933309.6 6460228.3 4830131.9 3918141.9 1742777.9 2533697.9 15551767 4213339.1 3118162.5 1637906.3 9502413.1 0 8382413.3 5252039 6820494.1 3339405.3 7648470.3 7522328.1 14150355.8 7288914.4 3164279.6 7175936.4 11767117.2 3602980.1 0 4113391 9098094.3 10239230.9 8801668.2 0 8555892.3 8182816.6 5798966.4 4700638.2 6204874.4 6749690.7 4540165.4 5378092.6 5324832.1 6660764.2 5452035.9 355.265_248.6 C16185 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid ethyl ester;DHA ethyl ester M-H Unique NA 355.265 248.6 3 355.2763_267.3 4186727.3 387102.5 378386.3 2379802.5 0 1004182.2 67348 209405 0 1300554.5 835021.6 183093.7 59865.7 789654.9 766738 4913653.3 288486.5 2176429.4 0 5899632.4 1800250.1 0 0 488109 0 2552766.2 2879384.7 0 0 674738.5 521708.8 1614125.2 706521.9 1069071.1 0 381050.4 5131383.4 0 32916.8 0 0 0 11738447.4 1183170.6 0 0 675578.3 62308.9 172205.2 0 0 1142510.5 1585110.6 438984.8 0 1855973.8 0 669679.9 336081.1 0 0 520327.7 0 0 0 1598663.3 0 295593.3 0 0 378236.4 3442964.6 2157196.3 3591911.1 456924.6 0 0 206123.2 6070577.5 0 0 294691.3 0 0 0 0 0 0 0 0 0 0 0 0 1621516.5 518135.1 7313186.9 282488 0 1150944.5 0 0 459315.6 372974.7 0 586674.5 0 0 0 872365 764161.7 0 973956.8 742448.2 1277127.1 0 1364602.1 0 680507.9 666647.9 0 669698.2 0 0 613658.7 8580861.2 3400608.4 1558965.3 0 0 0 9121301.7 831028 0 0 777745.3 0 0 0 0 0 654768.1 0 0 0 0 410673.1 0 739490.4 98670.8 0 0 264521.7 0 0 0 0 0 0 0 0 189301.7 681991.4 0 0 5555419 729346.7 0 0 0 0 0 0 520581.3 0 0 0 1646365.7 1076131.2 0 0 0 1200131.8 0 0 395595.7 0 149124 0 0 0 0 0 7172879 0 0 3963560.1 0 127610.1 0 479848.1 0 0 0 444348.2 0 0 0 0 0 0 0 0 0 0 0 7481208.8 0 781893.7 0 0 0 1645552.7 0 0 0 857251 0 0 0 1182696.7 0 0 0 0 0 0 0 712025.9 1159331.5 0 0 0 1263116.7 989902.4 0 0 355.2763_267.3 - - - - - 355.2763 267.3 4 355.2854_290.4 42527525.5 26761315.6 35323760.9 33542702.3 44459578.3 28208076.7 22471901.4 24530424.1 50309358.9 109210014 64670405.4 41562920.1 36666058.8 25794045.2 45703105.8 39949714.9 33974560.1 50138887.7 72142396.8 63956181.1 133149412.3 51116879.3 21807444.6 46738346.9 45429415.2 36573146.8 34220178.2 53530684.1 53143545.1 49510506.6 39988124.3 29537561.9 50640511.5 92686959 25807664 41356562.1 55177555.2 52036035.7 20268531.1 59590468.4 13450038.2 55866963.3 80180368.1 50800947.8 80664368.8 25766123.8 43036231 27550050.9 32705377.5 32194712.6 29448977.5 27545385.9 40883753.4 43661049.8 32120811.9 34568130.1 114922161.4 73278061.8 51244227.2 51953816.7 28145987.7 79585992.1 27876752.7 26975963.1 29162367.5 68217426.2 8333881.9 34373917.8 72600806.3 80537059.1 60531128.2 53214716.8 32463442.9 57581953.2 41467248 36226865.6 11730265.9 39938847.3 57756030.5 73597972.2 63834537.4 54967752.5 51570540.5 43090764.7 33947929 2377090.8 47575163.1 29976224.7 31637015 56109621.1 11807343.4 55426901.4 17084371.2 45684814.6 59210243 59366896.1 67403421.7 34838492.1 35391335.7 25193617 26017269.8 34460562.7 33508521.2 26301771.5 109379516 76185840.4 52030248 38379149.1 80552500.9 70826723.9 34818291.6 64359859.7 50734102.4 31900734.1 91489191.7 22901828.1 50722223.7 62151762.5 53217520.1 53037744.1 9124986.1 66686718.9 42158793.6 32736404.1 56934751.2 73076557.3 26205988 33256359.5 62771970.3 48814580.2 21853783.9 74870531.7 48494793.4 67458289.7 30425060.1 49514584.6 41458496.1 15598097.8 60079569 81056971 27111204.4 41980582.7 12024956.3 12350818 40208415.4 56842499.9 38441425.6 38250275.5 24860451 20729871.3 31861482.8 33152020.3 21458229.2 25112066.6 47079760.7 15716877.9 51051702.7 42666551.9 27068527.6 48699586.1 33443321.2 21833068.9 45198458.9 84962410.5 60743342.9 70284147.8 46562736.8 55438223.1 31082713.8 50132552.3 68426513.3 38292673.6 36414382.7 42070412.3 38952055.9 44019641 82723559.2 33356340 100164214 37257633.3 30427491.1 32511427.4 44106980.6 87974257.1 77570328 25306195.8 62397961.3 60964153.7 41881623.4 44320724 0 24567792.7 61801385.7 78707883.5 74824944 28814324.9 53203627.2 30122671.9 22603761.3 22844244.9 35619603.8 35983728.7 76491100.2 77967773.8 28913300.5 52651133.7 56507095.5 40311001.1 29398929.4 32415606.7 33512328.8 47758421.1 63135508.8 28034239.3 40603836.5 42655503.6 83342456.7 70760618.2 33795535.2 32096682.3 96444975.1 50017875.4 31759653.1 33127242 72986990.2 48986904.3 66459101.3 30313917.7 55884893.4 42645285.2 95608292.6 55391125.7 37162190.1 45712327.3 607022.1 49336720.5 8811036.9 78364672.4 45743369.6 50249499 3681225.1 44005819.2 46601903.5 35037678.2 33708817.9 22495681 27545816.5 355.2854_290.4 C12967 Tocoretinate;Tretinoin tocoferil M-2H Unique NA 355.2854 290.4 4 355.4072_294.8 365574.4 44049.7 244298.8 236553.4 392500.1 40738.3 0 27104.4 361835.9 1385313.3 569428.2 435464.6 266396.6 70508.4 366950.4 333539.2 159931.2 366414.7 768119 675676.4 1815068.3 430477.5 0 309390.5 381939.7 225476.7 139208.1 530277.7 444059.6 335590.7 250603.8 24813.8 439432.1 1041901.2 114353.9 312753.1 431239.2 350892.8 0 517938 0 431167.4 795614.7 464388.1 777756.6 0 326616.1 18977.6 196785.5 123427.1 186295 62516.2 220273 188376.7 0 102646.4 646949.7 402988.3 221707.5 274471.6 1574121.2 187500.3 86893.7 0 143309.6 423856.3 0 0 400394.2 423852.8 156742.4 149234.9 688289.3 316594.3 118760 0 0 137114 323717.8 430387.2 358589.8 279213.2 308958.6 110565.1 1408837.2 0 245901.7 0 0 320974.5 0 321562 0 232987.7 345465.6 275902.4 294351.8 1045358.4 1381513.6 110133.9 168184 129786.9 286478.5 0 662023.5 432758.5 230349.2 203263.4 420075 470608.2 103423.3 348664.5 184555.6 135479.3 515558 0 239668.6 283346.1 245943.6 251358.1 0 287426.5 164192.4 246709.5 301066.1 336413.7 0 1460137.8 302644.1 185240 0 424810.9 198973.6 314281.5 1167208 136231.2 442640.6 0 220317 479326.3 0 184628.8 0 0 0 260679.4 0 0 2193983.9 0 0 0 0 1685708.8 302732.3 0 0 0 0 0 0 0 0 291457.5 0 329423.6 0 250859.4 0 205330.7 253215.7 0 0 0 0 0 0 0 307453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130110.5 0 0 323773.5 0 0 0 0 0 0 0 0 0 1107876.8 97216.2 1181782 0 0 249925.2 559301.6 0 0 966085.4 0 379358.7 0 20108.5 0 249880.7 943224.4 237377.1 53154.6 0 29766.2 0 29073.1 664469.8 0 0 0 0 0 0 0 0 355.4072_294.8 - - - - - 355.4072 294.8 4 355.8524_23.5 4544561.8 1821416 3058305.4 2651194.2 3351500.2 4222084.2 5513080.8 2830592.7 2934273.5 2723242.6 2845034.2 2241127.9 2058133.3 3068563 2996419 2504710.3 3826322.4 1961214.9 2004113.2 2952122.2 1783946.2 2037334 2385573.8 2101373.3 2535760.3 3393403 2164619.6 4478354.2 2798676.1 2631393.9 2929760 2553410.5 2228350.7 3369968.5 1894070.3 1936077.8 3450485.9 2933796.7 6216073.2 2982207.9 2391618.5 2033336.9 3088476.8 2835095.9 3376407.5 3570861.2 3253156.8 3484449.4 2627842.3 2599966.5 0 1951569.1 2020663.7 1402359.4 5276898.2 3423758.5 2333353.6 2776183.1 2625323.6 3608209.8 2140211.3 2270222.7 3536097 2451969.3 3199752.8 2865723.3 3882477.4 2951013.7 2463855.2 2727939.9 2512277.9 3487322.5 3665865.4 5060127.6 1349177.2 2371368.6 2588667.8 3549853.9 2221578.8 2318889.6 2750982.3 3301530.4 2355865.4 2632648.3 3357355.5 2473218.1 1969226.6 4552292.9 3076218.5 3403833.3 3165846.8 2179547.7 2121487 4434996 5407380.9 3108712 2657600.7 2556178.5 1829751.1 0 0 1231680.8 1901332.6 2616830.8 3734066.4 2870924.9 3608002.4 2356922.5 2154277.5 2162577.9 2114071.5 2974830 3346898.4 2540913.4 2253554.9 2911740.2 3199913.7 3477015 2457786.5 1609079 3498066.9 2741626.4 3245613.7 3058037.2 2106900.1 1919217.6 3037120.5 2303707.3 4397494.6 3805134.4 2174198.9 3355900.1 2086754.4 2115872.3 5269235.7 3484770.4 2837929 0 3840263.7 5118423.5 3760169.5 2593716.9 4500872.7 2679494.1 3278928.6 2177268.4 3748994.4 2449923.1 1815931.7 8107445.4 2181739.2 2298359.4 2729222.3 3056171.2 1662402.2 1827263.4 3803355.4 2945045.1 2823179.2 2284077.2 2389465.7 2311387.4 2456296.4 3007908.6 2751274.2 3034945.4 3005489.7 3592949.9 2718129.5 3229723.1 3150240.3 2991851 2719696.1 2643432.8 3596330.2 3212166.4 3045485 3708874 2013877.6 2695165.7 2837704.9 2814023.5 2920091.9 3113924 2674984.1 2499084.8 2983624.4 2431325.1 3817706.1 2592930.6 3004358.2 3452826 3146850.7 2472890.6 2396844.1 2837233.8 3006032.6 1879588.6 0 2524241.8 2234242.5 1598784.3 2655639.6 2489593.3 3411206.7 2316302.2 2791538.1 2351021 2600935.8 3336044.1 4906796.8 3190792.9 1886571.1 3680749.9 3501533.7 3940516.4 2634047.2 2234738.6 3154096.2 3227115.7 5897754.9 2254088.1 1774937.1 2074656 2854357 2720043.4 3864008.2 2977177 2166735.6 2695200.1 4076693.9 2883147.3 4954770.5 3249008.2 0 1907277.1 2830158.8 3710019.2 2706138.7 3367170.2 4311985.4 2432757.9 2557606.6 2097107.8 1533661.3 2181454.1 2690258.7 355.8524_23.5 - - - - - 355.8524 23.5 4 355.8619_141.8 0 0 0 0 0 0 0 0 0 0 0 0 77810.6 0 0 0 0 46247 0 37432.3 122436.9 0 0 0 0 0 0 0 0 0 0 0 0 0 132397.3 0 0 0 0 135333.4 0 0 125514.8 0 17350.8 283883.6 120762.3 162550.1 0 0 0 0 0 0 43214.3 331356.7 0 0 21058.3 75680.1 174381.7 52086 176732 0 0 41216.8 0 0 0 83912.3 0 0 79490.3 168703.6 0 0 196282 132613.5 0 212029.1 0 0 209704 220463.3 0 0 0 204296.4 121735.1 47587 0 36814.1 0 187113.5 224918.8 0 62169.4 59786.1 0 4496.7 0 0 0 0 0 0 117144.7 0 0 0 0 80191.2 0 0 0 49785.9 0 0 0 315751.6 0 0 0 0 0 0 185255.5 114458 0 193137.3 0 0 86447.6 0 50071 0 0 0 0 49808.9 10687.6 147936.8 161909.8 119544.1 44382.4 194518.7 0 0 0 0 0 0 0 67048.2 144470.2 0 0 183483.9 0 83297.8 0 30332.5 52456.7 0 0 110811.8 204261.6 74783.4 0 0 0 61860.9 0 0 0 0 0 297806.9 0 0 0 0 0 0 0 95312.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20488.6 0 0 0 0 0 67765 389391.4 217434.3 220021 173556.7 130317.6 0 102666 298271.7 293315.1 0 144879.9 0 243029.5 146813.1 59268.1 0 0 44681 63377.4 0 11005.8 161821.3 62895 88841.7 0 13925.9 56289.9 0 130677.4 0 101166.6 0 0 85689.3 0 0 0 0 0 0 355.8619_141.8 C14520 Chlorpyrifos-methyl;Chloropyriphos-methyl M+Cl Unique NA 355.8619 141.8 4 355.8708_144.4 166619.4 310746.6 234595.4 236011.4 318098.8 355265.3 408400.1 95597.3 240574.5 297262.2 243553.6 453349.2 374312.7 371732.6 189826.7 136406.3 594849.4 417456.1 392603.6 455786.1 511477.7 270224 422906.8 247400.5 356066.5 357775.5 193363.7 427838.1 339632.7 330780.5 270188.7 316755.3 289459.1 459840.8 277784.8 0 464713.7 90469.6 99843.7 236354.9 0 269699.9 309905.1 315204.7 252641.6 0 280420.6 426756.4 296622.9 227362.6 160375.6 114947.7 0 0 0 0 252811.7 269847.5 206447.1 221633.6 294948.6 0 338867 195204.6 257756.3 298312.1 369841 278375.2 278539.4 303303 151156.5 362852.5 304400.2 0 0 0 0 0 266722.8 223799.4 0 0 346777.2 530024.2 318785.1 229581.3 241616.8 399033.1 338008.5 455923 188187.1 335749.4 266279.1 286305.9 638838.6 345844.8 548331.9 353742.1 208984.7 295686.8 86379.6 127439.7 105789.6 245409.9 245190.7 317873.8 241228 321101.5 364466.9 201130.3 234111.9 240090.9 270925.5 263968.8 169946.2 330089.7 353257 346483.5 341277.6 380772.4 275106.8 309102 384090.9 112277.4 393559.6 439299.4 279011 349794.2 356345.4 327190.6 390348.3 445665.6 374000.1 281283.6 493124.5 265965 210189.5 603236.7 339853.7 325753.8 312298.4 339466.8 430270.1 487801.5 347586.8 260178.3 0 183193.4 217810.1 239462.4 157256.7 195219 370207.9 379823.7 248772.8 360836.8 413090.3 307573.5 375375 134109.9 363353.4 294231.5 394615.4 361030.2 254430.7 311864.5 307171.4 454709.7 390407.5 359136.9 273584.2 259519.7 349258.3 130179.9 319713.8 394634.5 305692.3 411666.6 147645 422078.4 393087.7 402129.7 413099.1 280612.5 518011.2 453323.9 298380.8 192637.7 125109.1 376957.7 607065.6 316674.7 232778.8 200356 553034.5 268509.6 173909.9 94387.9 230580.8 398158.4 310118.7 243038 478410.4 340794.9 323177.8 0 356499.7 0 0 0 256230.2 0 0 371496.5 0 0 0 0 0 0 276440.4 0 0 264729.7 0 280795.4 0 151768.7 316497.2 234046.7 330978.2 239657.2 441699 405388.8 393628.4 338389.5 559383.8 342967.1 419524.9 270179.3 352743.2 475331.5 269894.3 12972.5 115946.7 336875.6 149863.3 355.8708_144.4 - - - - - 355.8708 144.4 4 355.8818_137.6 0 0 0 0 345916.5 374581.5 134646.3 408681.2 287461.4 169228.3 364415 241474.9 417881.9 331170.1 459520.1 263234.2 391456.1 392090.5 377596.4 667204.5 400450.1 367776.8 500162.8 308467.8 476510 0 0 322035.4 315832.4 457426 349588.4 244327.2 459493.6 289760.2 178560.4 375687.4 555777.6 424240.7 423921.9 330908.9 315761.9 417435.3 336904.8 513242.2 302566 266316.9 435841.2 454852.4 0 0 0 0 0 0 0 240995.5 475766.1 446335.8 441210.5 450364.3 253049.4 358824.8 491464 78048.3 414124.8 307272.3 451687.4 215002 361146 285788.2 310112.3 377219.9 304821.4 345482.7 0 0 318915.5 272178.4 248481.5 537464.9 349989.2 0 299489.7 423669.4 531743.8 400493 374044.1 326320.2 314105.9 519638.6 261749.7 378284.3 520810.5 526393.4 446534.7 230930.5 463004.9 185411.2 0 0 0 0 0 162013.3 285005.5 253423.5 467017.6 376335.8 401060.3 150394.4 413511.2 291669.6 450748.2 273955.3 457849.7 306198.4 381933.3 311644.5 473667.3 242561.9 377346.8 401331.8 272047.7 0 520585.9 497357.4 193160 522781.2 482778.2 328669.7 367641.2 527640.9 509993.6 144827.3 396841.3 372850.1 470637.3 283499.2 345410.7 350121.1 339671.5 470850.6 295849.1 548228.6 461174.5 361066.2 0 0 0 0 0 0 372450.5 417347.6 342992 280282.5 277212.2 419339.1 403399.3 483944.6 231510.7 351343.7 546599.6 540287.2 454699.7 300127.7 392900 405748.9 350562.7 443654.2 472596.6 495506.7 411741.4 0 0 304517.4 259907.7 227156.2 302452.5 285831.6 204419.9 585393.5 348019.3 329204.2 0 434838.1 254437.4 433844.3 0 476797.8 0 265046.7 83878.2 322822.8 0 0 0 0 0 0 0 0 0 496722.7 373609.4 0 0 0 0 0 0 379946.2 0 0 0 0 0 0 0 262473.6 317423.3 347740 0 0 0 261814.5 0 440872.2 292084.9 402591.2 287286.5 0 473383.1 255523.4 119635.4 492914 0 341014 0 455932.6 537757.3 0 372457.4 0 0 0 0 355.8818_137.6 - - - - - 355.8818 137.6 4 355.9844_19.2 4010238.6 967578.3 1126456.8 1101791.3 1164210.3 1281398.1 1167213.4 1177517.6 1178025.5 1105775.9 1207969.9 1280128.9 1183857.7 1086255.2 1141386.3 1193244.9 1215349.3 1233081.5 1211070.7 1210517.1 1328061.7 1138362.2 1125038.5 1248457.2 1213514 1136796.1 1074539.7 1101527.9 1277917.1 1214670.3 1167645.7 1205695.8 1280531.4 1141722.5 1326763.9 1136142 1151348.6 1195462.2 1226775.7 1257159.1 1202615.8 1869800.7 1159247 1151716 1646745.6 1230630.4 1241468.2 1160702.4 1202457 1138858.4 1020765 0 0 0 1106694.4 1171285.2 1460914.9 1338967.6 1341577.7 1131534.3 1550091.5 1270127.1 1192130 1119110.3 1434874.9 1362884.3 1218588.6 1396876.8 1764534.1 1202272.1 1229901.7 1218154 1064533 1136976.3 0 0 1415301.1 1547594.6 1344566.4 1132149.8 1351286.2 1400086.9 1271333.1 1321796.1 1182552.8 2434592.4 1314462.7 1041330.4 1111210 1150780 1157875.2 2307253.2 1517590 1090858.4 1158396.6 1062917.5 1050592.1 578765.4 451828 0 0 209773.7 946717.6 1098493.9 1459808.5 1220076.3 1343651.3 1160650.3 1311585.3 1442591.5 1299462.4 945202.2 1135295.2 1246635.8 1419283.6 1214438.5 1619201.1 1377534.1 1082599.6 1049862 1065586.2 1620767.7 1064103.4 802176.9 1355497.3 1296258.4 1447405.6 988804.2 1282466 1178770.8 1143454.3 1237452.9 1368501.2 1239011.5 1163057.7 1151951.5 1136773.6 0 1251224.3 3008876.1 1295666 1100847.1 1054288.9 956977 1291664 1805483.7 0 0 0 713664.4 751862.1 736203.1 1200080.6 1044556.3 1484999.8 1064190.3 1209595.7 968883.5 1045066 1505246.4 3367544.3 1370098.5 1289528 1412892.4 1464227.2 1532432.7 1013041.6 1327119.9 1482814.5 1425613.6 1176307.2 1371028.4 1546715.2 909888.2 851557.4 1315614.7 1317502.9 1206469.8 1076887 1225240.8 1221929.3 1828562.4 1159954.3 1160993.4 1167625.9 1147978.9 1179733.5 1106088.4 1303659 1534344 1276510.2 1356734.9 1134830.7 1269137.2 1379282.7 1114328.3 1119406.3 1119884.8 670566.6 0 402191.3 463303.3 1780659.2 1318307.7 1345364.8 1202359.4 1544641.8 1471404.6 1395363.2 1818109.6 1305079.5 1390750.5 1586047.5 1258114.2 1613840.3 1505921.1 1108848.7 1220404.7 1527613.7 1524726.9 1252305.9 1561963 1216721.5 1129438.8 1218635.6 1383597.2 1309691.6 1539708.1 1311397.6 1664349.2 1505592.2 1043350.5 1092589.1 1220988 0 1277224.9 1033520.2 1094019.3 1221683 1277228 1436804.1 1466770.9 1033852.3 779491.5 1148237.8 1104571.1 1093373.6 355.9844_19.2 - - - - - 355.9844 19.2 4 355.9952_21 1190397.6 1906344.8 0 1395906.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82058.5 79223.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146835.5 0 124937.5 874679.9 739012.3 614259.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1022466.6 545623.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392936.7 499323.6 828381.8 1340531.4 140301.1 176782.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109000.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1274908.6 686048.2 1516130.6 1643263.8 537322.5 1237616.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 512146.7 1093873.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353386.2 0 0 2213096.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558679.6 572218.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1394842.2 2506861.2 1046337.7 868782.1 355.9952_21 - - - - - 355.9952 21 4 356.0383_150.1 600444.7 228855 0 0 167943.9 175797.9 147164.8 160931.3 0 152440.5 0 0 0 192211 0 67318 134060.2 0 0 0 0 0 187579.8 0 105536.1 120093.4 165637.2 95518.7 0 0 0 0 206663.6 0 0 135034.1 0 0 0 133877 0 0 0 0 0 0 0 0 0 0 196650.4 158555.8 0 0 0 0 136278.8 218392.5 0 0 0 0 0 0 0 0 0 0 0 0 0 232922.8 0 0 148631.6 102570.3 0 0 0 0 163626.1 0 0 0 0 0 0 0 0 0 0 141465.7 0 0 0 0 0 0 0 156132.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175239.6 0 0 0 0 0 741825 0 0 0 0 128274.1 0 0 0 0 133551.6 89623.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56002.4 0 0 64633.9 0 0 0 0 0 0 0 0 0 0 0 0 50526.1 0 0 100105.4 0 0 0 0 0 0 0 0 0 0 0 430269 441329.7 0 178250.5 0 125029.9 0 0 0 0 50479.9 0 0 0 0 0 0 0 0 0 0 103571.3 85887.9 0 0 0 0 0 0 0 0 0 0 0 736499.3 137716 0 49017.7 0 0 0 0 0 0 0 0 0 0 0 0 118266 356.0383_150.1 C05925;C20566;C20775 Dihydroneopterin phosphate;2-Amino-4-hydroxy-6-(erythro-123-trihydroxypropyl)dihydropteridine phosphate;78-Dihydroneopterin 3-phosphate;78-Dihydroneopterin 2-phosphate;beta-Citryl-L-glutamate;beta-Citrylglutamate M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=PLSQMGZYOGSOCE-XINAWCOVSA-N;NA;NA 356.0383 150.1 4;4;4 356.1166_37.7 0 0 0 0 1075081.9 685304.2 2045174.4 2249476.8 0 0 0 0 354423 895562.4 990998.6 711582 0 1344094.6 2871958.4 751305.7 0 1404018.2 1984737 0 292901.2 0 0 2763651.2 848823 0 0 4061542.1 0 29598.8 2716119.5 0 0 323428.9 0 1346406.7 0 0 625518.2 970614.6 0 1549947.4 848946 0 0 0 0 0 0 0 345405 0 0 0 1553198 0 0 1050274.1 0 867146.9 0 1315066.3 0 1087005.1 930332.8 526942.7 0 0 0 4012233.5 0 0 452142.2 0 143584.6 1049909.1 0 2967165.4 0 1992353.8 841201.6 0 335262.6 0 305617.5 2186780.8 2251918.3 0 1339024.4 4344031.2 1654583.8 0 0 0 0 0 0 0 0 0 457558.5 1210172.2 698972.9 0 769071.7 0 0 1376617.2 392363.2 0 0 1299688.4 0 784639 1165943.3 802266.1 2031991.5 807924.4 997982.8 0 0 0 2033505.2 685746.2 0 0 1744001.9 5031052.9 1912173.6 2330075 1402782 3779822.9 864918.6 0 725213.7 803385.3 463378.7 1301577.4 1090391.1 741775.2 394815.5 0 0 0 0 4203052.9 0 0 0 205082.7 2348968.3 1716869.9 355398.5 4132880.8 2546770.4 701469.1 2867053.7 0 493289.3 747349.8 0 3803120.2 0 1230351.9 1669426.4 1058187.2 771870.2 1168438.8 2394224.9 0 0 323920.2 468805.6 219757 721452.5 0 990085.8 1717677.1 1408309.8 552388.6 802736.4 547083.3 0 686054.5 577872.8 1606561.2 0 664467.7 0 590915.6 0 0 2700107.9 0 0 2310210.2 0 0 0 0 778196.8 0 1921113.7 1381165.7 1058804.7 0 1390935.8 1038502.8 1158777.2 0 3103721.5 0 634437.6 0 1582114.9 1421915.9 641172.3 1742715.1 0 0 0 0 0 3753026.2 518168.1 2020078.2 0 1448718.8 643321 508683.9 1037153.7 0 0 0 0 468477.1 1124235.4 0 693915.6 0 0 0 0 356.1166_37.7 C07503 Tiagabine M-H2O-H Unique InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N 356.1166 37.7 4 356.1398_34.6 0 0 0 0 0 1001753.7 1140293.5 0 935080.6 1446579.6 0 1081184 776071.2 0 991133.5 0 908344.7 0 993566.2 860838 1186625.8 652861.8 1346270.8 860199.2 860273.1 0 0 0 0 1527255.3 2215957.3 0 3174241.6 1405312.3 0 3087678.6 1436787.2 771893.6 1019036.4 831314.8 1162527.3 880504.1 1006833.6 1218086.9 1835955.8 0 0 0 0 0 0 0 0 0 1304830.7 0 0 0 948908.9 1425885.7 2168805.2 0 0 1588729.5 315103.9 1940762.3 0 1164129.1 1302429.2 1111670.5 0 2136094.5 1405712.4 0 0 0 0 635739.1 177447.6 0 1234954.9 0 1327180.8 0 1561095.6 1601489.9 1608463.3 1112467.8 1028175.9 1596567.9 0 1211142.4 0 0 0 975546.2 10602.8 0 0 0 0 0 0 1314799.6 1113554.8 733772.7 593789.4 0 0 1228686.4 817033 0 2111924.1 1014776.3 1617036.1 0 776099.9 859104.8 0 1204429 671770.3 587060.9 2793205.6 0 1620084.5 1491317.4 428379.1 982061.6 1647184.5 1035670 0 2474906.1 1280948.3 0 0 2623410.6 1571212 0 948815.7 978590.8 1308068.2 1164727.4 897121.5 799503.7 2020216.3 1362597.4 0 0 0 0 0 461477.7 1523678 1012208.3 3860972.3 0 775468 1094615 1187219.9 986522.2 0 669796.7 790604 1248323.4 1447782.5 0 2741106.2 1360512.7 0 0 1165890.6 0 0 0 0 0 1220575.1 1586679.1 1061779.8 1066670.1 1158132.8 0 1338939 0 1224140.5 708722.2 1356123.5 1121451 1317713 0 802733.8 0 1699904.1 909815.5 984968.6 1090232.4 0 0 0 0 0 0 2650727 2125451.6 1299166.6 641149.1 1003583.8 0 1957282.7 2139606.8 965767.1 1026963.7 1440835.4 0 0 1280779.5 390781.4 1619802.1 0 1602533.4 1360917.6 0 0 0 817900.4 0 0 0 0 0 1427881.3 1340121.5 0 709755.9 0 1275792.4 1411589.7 0 1409630 450491.5 0 353141.3 510969.8 0 0 0 0 356.1398_34.6 C07661;C07792;C12414 Gatifloxacin;AM 1155;Naratriptan;Urdamycin G;Aggreticin;OM 4842 M-H2O-H;M+Na-2H;M-2H Multiple InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N;InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N;NA 356.1398 34.6 4;4;4 356.2073_187.3 0 3515877.1 3591485.3 3458838.2 0 519644.5 0 0 0 0 3073374.7 0 0 0 0 0 0 0 1999793.5 0 0 743454.8 0 1234530.6 336480.5 3881523.8 3918475.2 681786 606811.3 3014779 0 0 2150362.5 0 0 2314971 1524973.5 0 0 0 0 0 0 0 0 534160.1 0 0 4787268.6 4652368.2 6162481.9 4125064.1 4424492.7 4404367.1 0 0 0 0 0 0 0 1509340.4 0 0 0 0 0 0 0 0 1478993.6 0 0 0 4378267.2 4553920 0 0 0 0 903882.3 0 0 0 0 0 0 0 0 0 0 508502.9 0 0 0 0 0 3554991.4 3539937.9 4407714.3 4505416.2 4158538.9 4099414.6 0 0 0 0 0 0 0 0 0 0 0 1187634.1 381361.2 2455670.8 2451777 0 0 0 2480049.7 0 4169033.8 0 0 504017.7 0 1056818.1 0 0 0 509852 0 0 1340130.2 0 0 0 0 0 400297.8 0 0 582847.5 0 5335887.8 5200519.1 4568354.6 3945377.1 3981473 2679346.3 0 1861295 0 0 0 0 467780.9 0 0 0 755659.7 553824.6 2526721.3 0 0 0 1325154.3 512447.6 0 0 0 3946638.2 3174065.3 1330383.6 951334.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6130032.5 5789467 4049326.1 4008742.9 3652874.7 3422299.2 0 0 0 0 0 0 0 610767.8 0 0 0 0 0 0 0 0 0 0 0 0 4396231 4066350.9 0 0 2488638.2 27055.7 0 0 0 0 0 0 0 153942.5 0 0 1573321.7 0 0 0 0 4034174.2 3749404.5 4565608.5 0 356.2073_187.3 C06497 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M_[-0] Unique NA 356.2073 187.3 2 356.2263_183.1 0 0 119559.4 0 0 0 111627.6 0 0 0 0 0 0 0 0 0 0 0 903456.2 0 0 0 0 0 0 136699.4 175198.7 0 254340.1 0 0 124670.4 0 0 0 0 0 0 109092 0 167289.6 0 0 0 0 321325.8 0 0 120836.5 277288.8 0 0 118163.2 282544.1 0 253171.5 0 0 0 0 0 0 310811.5 72252 0 0 455862 0 0 0 0 0 0 177843.1 502503.3 169360 0 0 0 108794.6 0 174830.2 504267.2 25339.4 0 78287.6 0 0 0 0 281537.2 0 156189.7 162965.3 13923.9 0 0 155493 178961.1 0 0 142792.3 80947.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214403.1 0 0 191371.2 0 0 0 0 0 0 0 0 186482.1 0 117182.9 112581.6 0 0 0 0 0 0 0 112786.3 0 124878.8 830117.9 197775.2 0 0 138554 644134.5 0 0 0 62064.5 0 0 0 0 221361.3 0 0 0 0 487986 0 0 0 0 0 0 183234.9 133366.4 0 0 0 0 0 0 0 251507.7 0 0 0 0 0 0 42482.9 0 0 0 0 0 0 0 189339.9 222512.5 0 0 161871 134361.5 0 0 257114.2 0 0 0 34843.3 0 0 0 0 0 0 0 0 0 0 122754.8 0 0 185154.4 138637.2 0 150951.6 0 0 0 334059.9 0 0 0 0 0 0 0 323992.9 0 0 0 0 0 0 447380.6 0 0 356.2263_183.1 C07360;C08707 Oxybutynin;Songorine;Zongorine;Napellonine M-H;M-H Multiple InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N;NA 356.2263 183.1 3;3 356.2441_187.1 1171701.2 1904991.5 246674.1 0 0 431214.7 207591.8 542073.1 468190.1 1170582.3 1395295.2 0 598094.1 238396.4 837067.7 0 0 481626.5 1015027.7 412362.6 987779 529464.3 229514.8 1145889 322169.5 308715.6 458618.6 1210839.7 357620.9 0 696124.6 438321.8 712945 0 447848.9 210538.2 570901.1 0 198097.5 0 0 0 0 0 778589.7 0 0 0 0 0 3484490.2 2443603.6 0 408513.5 0 599150 0 406536.4 623708.3 0 0 824346.2 0 167042.9 458146.2 0 0 520257.9 0 626938.3 0 0 0 0 0 667512.9 0 421067.5 0 596181.2 0 836580.9 0 194604.4 0 373895.2 0 0 0 0 444647.4 0 0 494369.8 0 317566.8 0 248340.7 0 2312483.7 3518264.7 0 0 450239.3 0 0 0 0 0 0 431389.7 361600.2 0 0 455975.7 427386.8 0 0 0 412579.8 0 0 416438.3 402956.3 0 0 0 0 0 351582.3 423422.2 0 0 0 375639.5 376192.1 0 0 0 0 0 415295.3 0 0 0 559972.8 0 463568.9 1729910.2 1029777.8 0 244899.7 0 0 0 0 0 0 0 59428.4 0 0 0 0 0 570347.6 0 0 0 0 0 0 0 319949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2180386.8 2005330 0 0 0 0 0 0 0 0 283926.8 213261.7 0 0 0 0 0 0 635816.8 0 0 0 0 298243.4 190469.9 0 0 0 0 0 0 0 0 0 182617.6 0 0 0 0 0 0 0 0 0 0 0 0 2095621.6 0 356.2441_187.1 - - - - - 356.2441 187.1 4 356.2649_235.4 817228.4 953927 3675970.4 844855.6 1283526.8 1758626.3 527649.7 1723213.6 1513095.9 6665129.9 3396282.9 2473554.2 1569406.1 469724.7 3314563.5 1306743 611493.6 1858579.2 2265243.8 2789298.7 1732102.9 2229255 228476.9 2054129.6 999447.8 1677876.8 2103027.2 845411.5 2198520.5 3947141.2 1740780.7 2534079.5 1618646.5 613656.6 867149.8 0 2427111.4 0 450864.2 4380204.5 302114.3 757922.7 1549615 2040049.9 4544949.6 1514113.3 1404093.7 802733.3 945732.3 985287 1279715.3 1199938.5 2637570.3 1809782.3 0 2664458.3 1428832.2 1979054.3 3173841.2 2455523.5 2595732.1 681053.1 1104365.3 773222.4 1348732.1 1264219.5 386441.5 854189.4 4285158.6 1375132.9 682014.2 0 1614815.2 2701251.4 6458160.2 2615648.3 95084.3 1594820.2 0 1133408.3 1137392.2 959637.6 559260.3 2826375.2 761219 537727.8 606196.6 433842.6 2480384.4 1874283.2 494678.4 0 278952.4 2334086.5 3929192.7 0 2555960 1669271.6 1586608.6 1261413.3 468731.7 1848260.1 1624171.8 553085.7 488562.7 1034904.4 2117598.9 0 2477661.3 751240.9 2075625.7 3102471.4 0 454661.5 568350.1 663306 3958225.4 2338547.1 0 1202546.2 642913.5 4325449.3 0 1800804.8 1572414.4 0 606126.6 0 0 623409.3 728148.4 0 3807176.4 4396900.9 627151.5 1161127.7 1016740.8 0 1281749 3063769.8 3338932.1 519144.9 0 965110.8 2617548.7 2393920.5 1691351.4 2556910.8 506885.5 866923.9 1171702.2 912913.1 0 0 750209.2 1116933.3 0 5154730.3 1347781.3 0 715358.9 1412309.3 0 0 627479.1 3012520.2 0 3874664.9 0 0 498599.6 704968.5 478097.3 1650752.6 1000254.3 1192138.6 167660.9 1296994.8 2769194.5 2794564 0 3733893.5 2536054.2 0 2727608 0 0 0 1880491.1 2851727.9 0 0 0 2302724.3 0 0 0 943292.4 958825.5 564245.4 1288883.1 183377.3 0 5142517.8 1429388.1 737754.3 1322466.9 0 0 0 0 0 3627494 0 626874.7 0 0 1211436.8 2483830.2 1796467.3 2399049.2 1323305.8 1217945.2 2369279.1 5080171.7 1471760.9 0 0 1458176.7 698607.6 642457.8 0 1928268.1 2879626.1 0 0 2015863.6 1897444.6 0 0 0 0 0 1153467.4 912955.6 464284.6 0 356.2649_235.4 - - - - - 356.2649 235.4 4 356.2804_183.1 317983 14445168 0 0 336399.8 0 298558.2 418949.2 279512.6 524817.4 0 274174.6 0 218483.9 0 285031.1 351769.8 329014.7 630676.8 312239 407732.2 1455252.7 289573.4 355170 314899.8 516997.3 327494.3 458674.5 0 459582.4 406916.5 478648.8 356129 0 0 1718030.6 395950.5 340149.4 455406.3 0 283731.8 0 528127.9 344951.2 565906 1764152.6 0 364235.6 337934.3 301781.1 17666233 16693266.9 430546.4 430830.3 0 684699.1 444831.3 415505.4 387070 358408.9 555256.8 623638.8 539041.9 440820.6 498435.9 0 354028.1 428616.6 367719 429606.7 610194.7 354238.5 345498 0 0 369187.4 455945.6 388621.9 1747010.6 414738.3 0 372799.6 0 343813.7 514005.7 386998.4 428547.8 550461.9 509324.2 374345.1 461098 0 345526.4 375986 398583.6 424692.6 472126.5 379337.6 450378.6 17372198.2 22192211.6 163384.9 174721.6 180828.7 0 150753.7 326251.9 4060024.6 156868.7 203714.7 238671.8 147308 0 0 619053.6 241892.6 190718.8 219499.5 3371374.5 478341.4 158961.5 253788.4 1392779.4 203000 222217.1 0 199379 150922.5 0 194152.2 0 0 3681995.2 212274.2 129644.5 191743.7 362215.9 0 192705.5 173983.7 169935.8 394021.3 0 0 2247608.9 226503.3 213151.4 199918.7 9087252.6 14318072.6 0 0 0 0 0 0 0 0 0 4076333.1 0 1969592.3 613640.7 0 1479044.3 1782748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127737.5 0 3166329.3 0 15045334.4 14003653.9 40308.9 0 0 26443 0 154402.5 72366.6 0 442902.1 38432.1 0 0 2734047.4 846156.8 118945.1 0 1426059.2 0 0 151951 0 0 0 111389.2 76100.5 324667.9 125448.6 36337 105549.8 0 154549 0 63376.8 72480.1 0 145409.8 537925.5 209499.2 103799.7 0 0 270820.8 0 84059.7 43298.4 14816767.5 0 356.2804_183.1 - - - - - 356.2804 183.1 4 356.2887_293.6 9273761 5970053.2 7758780 7443365.1 9896948.6 6232765.4 5000501.2 5605602.3 10927074.4 24483279 14611208.2 9376341.8 8388865.4 5915063.6 10323622.6 9030232.8 7717696.2 11404269.7 16340061.1 14723380.5 30199648 11178942.5 4823987.6 10690919.1 10403281.2 8174942.8 7791599.5 12149489.5 11865051.5 11321218.4 9099409.7 6647550.8 11550112.7 20868989.7 7856523.4 9365163.9 12824039.7 11891575.3 4630409.7 13515683.2 2685081.1 12636531.4 18183671.3 11425299.7 18279080.6 5708153.5 9908966.7 6040659.2 7302450.2 7677551.1 6965824.1 6019971.4 9800245.2 10175784.5 7387894.9 8156286.2 26458235.8 16988852.9 11854650.9 11794284.1 6841433.4 11299684.1 6490070.3 6126054.9 6994938.4 15702418.1 1953875.9 8060960.4 17119325.3 18875563.8 11342765.3 11923941.7 7001013.3 11856406.6 9702470.5 8532903.2 2126914.8 9200767.8 13480792.1 17034196.7 14744363.1 12526410.8 12555403.9 10196725.5 7694586.3 629423.1 11110426 7177092.8 7351509.1 13297334.8 2789751.6 12937095.8 3984900 9401327.7 13691441.7 13893628 15430514.3 7937917 8307133.3 5823016 5090047.8 7362474.6 9132858.1 5505137.2 24940377.9 17083227.4 11175174.6 8255302.9 18578740.4 16084835.7 7400615.7 14389896.7 13267481.7 6769792.2 20647369.8 4528235.7 11285633.4 13549403.3 11772571.2 11357016.7 1367608.8 13755993.2 9313135.4 7110368.8 12773263.2 16118576 7941537.5 7060629.6 14205703.1 10550611.1 4392813.5 16923610.3 10427306.4 15175542.6 6419039.5 10773148.9 9675833.5 0 13106476.3 18567856.1 5401191.2 9100014.9 1886502.2 1950200.8 8020448.2 12321819.8 8138192.6 8184013.8 5183608.3 5105574.7 7461031.5 7669277.2 5161470.4 5911456.1 15754052.4 3901141.5 11150784.3 8173951.3 7003349.3 10687722.1 7706179.2 3574064.4 10133195.2 18582288.4 13112082.5 23914361.2 10429395.2 12264302.9 5853323.8 10960885.3 14619836.8 8726777.2 8266333.4 9175086.6 8649986 9794992.7 17935026.1 7381692.8 21310725.1 8126648.8 6516971.6 7422059.6 9866885.1 18882584.4 16499170.4 5973348.3 13386580.8 13149566.2 9385743.2 9741289.1 147961.9 5489884.4 13188685.1 16429755.2 15804500.5 5504859.3 11690707.2 11204019.4 5092640.2 4657290.7 7691377.5 8315370.1 17341166.5 17945918.4 6293461.8 12017473.4 13012935.5 8511254.4 6458350.8 7082670.7 7389697.1 10315853.7 13903954.6 5166871.3 8836845 8820259.6 19721465.7 15629643 7407158.3 6896015.9 21847902.3 10854762.4 7324466.6 7542333.1 15925411.7 11084029 15146226.5 6638263.4 12644542 9321954.3 21707218 12420596.8 8496388.3 10422557.9 0 10859348 1581218.4 17933130.4 10240165.1 10865187 0 9525390.2 10267373.4 7964200.2 7859680.9 4695343.8 6096821.5 356.2887_293.6 - - - - - 356.2887 293.6 4 356.2888_211.9 714864.5 1743100.7 1165529.1 775214 352744 253988.5 187587.2 117300.2 385629.9 64825.7 183027.5 63272.5 67054.1 67649.1 102494.2 109399.1 0 757716.9 75481.5 402695.2 84998.5 577315.2 66310.6 343450 65026.7 837197.9 764783.4 62860.3 577229.3 76594.6 1492380.4 68304.6 562248.5 335733 0 516504 531829 220130.2 117234.2 0 0 67044.5 196941.3 97859 102095.4 123439.7 66817.7 120967.2 633616.9 594202.7 989114.3 954246.8 758579.9 828658.5 1636122.8 124561.8 136420.4 186462.6 53649.3 46840.1 220075.2 587409.1 67185.9 1004991.1 561780.9 61779.8 51818 43210.6 185427.8 44210.2 585708.8 865923 507151.6 43986.3 691924.1 724162.9 244197.2 426777.4 41421.2 53505.3 320183.3 43586.8 494782.7 42821.4 51341.7 44305.1 254784.9 675321.3 73137.2 0 50836 42677.6 0 1140448 65136.2 74721.5 46077.6 707593.7 615752.5 1023718.1 1532914.1 682431.5 697196.5 368433.2 0 137944.4 507579.3 0 0 163379 537051.3 980747.1 640003.5 118858.9 0 0 710240.5 235634 328924.3 77751.7 408133.9 217231.6 765522.2 824665.5 0 551443.3 134999.3 581389.2 142691.9 0 0 58416.8 428543.6 988186.7 0 0 480710.9 0 366906.4 272352.2 269468.9 0 121758.4 77135.6 332955.6 289368.4 859643.5 923533.6 1152964 915910.5 846498.6 728020.5 306251.3 0 696866.4 605633.3 0 477481.8 513741 0 0 302244.8 721642.4 211006.9 122579.5 0 393188.5 217274.3 690490.3 10337.5 56006.2 0 0 939926.4 821527.3 234969.9 0 171441.6 132001.8 464764.2 759921.9 98118.6 65387.6 377629.1 0 265838.1 382699.7 0 0 679197.7 0 846794.9 0 592351.6 280421.6 258654.6 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7069025.1 6241024.7 5020189.5 6293422.8 5752682.9 5542271.6 5282647 6445825.1 7737781.4 5103720 5896060.3 12632392.6 10513240.9 9052751.4 13240044 13611651.7 11612072.1 9779710.6 13772665.9 14444134.6 19878053.8 14698614 6186673.6 5918507.7 6312499.7 6588249.5 6325349.5 5329744.8 5966172.3 4274846.4 6607288.5 5884940.1 4773733.3 6019107.5 6807938.6 6620663.3 7732342.8 6142083.2 4982154.7 5627492.9 6329348.4 6184646.3 17802826.1 19317807.5 6649137.1 6629179.5 6808381.9 5788161.8 6452292.5 5965642.6 7793053.4 6487629.7 5429908.4 5884452.3 6461371.5 5608842.4 6563532.4 5807119.2 4491235.9 5346807.8 6700115.4 4963741.4 5853087.5 5594158 7725807.3 13708027.4 15926925.1 12912765.9 12910627.4 16579617.4 15111147.7 3627371.5 7250935.8 6156277 8355061.5 8642389.1 7488473.2 5818161.7 5708458.5 5894772.8 6349904.3 6427696.1 6294564.4 6451570.3 6093968.4 5218160.3 5132196.9 5545588.7 6077896.1 5223085.8 5152387.7 16421496.3 6271672.7 6527229.2 6061594 6146141.9 6138680.2 6728273.5 4890291.8 5164791.3 6085574.2 5837766.8 6813382.8 4950930.2 5933564.2 8379536.5 5182877.5 11525157.8 9357536.2 5373724.4 9702107 7456619.4 5226743.1 5669586.2 18761234.6 18749820 16330823.2 12839299.9 17472260.7 5789035.2 3542086.2 3432049 6202373.1 1256365.1 6688504.1 5080446 9567510.7 9130892.4 6157322.5 8978595.6 7608838.2 6262648 4215122.7 10465863 8393966.5 8347482 2939183.3 7125152.5 8188542.8 6132057.8 6826611.6 14849423.4 7204059.2 5545409.5 7536818.8 4418575.2 5139246.6 7265414.8 4954738.4 9763430.4 4462676 8454574.8 9366212 6361135.7 5373001.9 4751300 6710347.3 9019654.4 7670802.3 6200769.7 11520287.7 4664189.9 5490919.5 5742684.4 22362709.3 13690167.3 10106369.7 13877233.9 17519458 16640617.6 5506426.6 4096561.1 6173179.4 4632426.3 5564009.1 5107564.2 5737403.6 7431804.9 7530231.9 6450651.2 4885485.3 6673645.7 6744899.7 5526858 5358544.3 5134614.7 8193038.4 5224782.5 6240712.5 5972093.8 19707892.3 18098394.4 7223855.6 6107374.8 4981261.8 6415314.5 8601649.7 8170757.9 5612264.9 5009760.7 6465372.6 9137939.7 2933908.6 6691017.8 6064014.8 4866593.9 6385161.2 7331590.7 5533448.6 5318533.9 6788879 13937402.2 13061926.2 11430629.4 5520503.3 357.0281_27.2 C18615 Triflumuron;Trifluron M-H Unique NA 357.0281 27.2 3 357.0931_63.1 0 365628.3 856236.6 318022.5 0 1961869.3 1355920.2 186090.3 1057962.9 1135248.1 590047 1214956 1009894 226756.3 339424.2 294505.3 326961 144869.3 1168548.5 1174754 1209068.9 6180919.9 1078593.2 196329.6 732486.7 384569.1 256583.4 831944.1 1327767.5 670847.7 455437.9 255389.1 1464233.8 1044685.1 388681.3 5494483.4 213139.6 603885.2 190278.8 1164250.5 522134.3 1262922.4 294206 850880.9 870489.7 1258574.2 435123 232599.2 1097500.9 383202.1 415388.6 131638.9 1118 101879 260046.5 741468.6 631345.7 549262.8 1590215.5 280430 562702.2 635243.4 883754.1 202884.2 801121.3 1003787.4 1297425 255534.9 2038293.2 2358268.1 231708.5 93043.1 143639.4 348782.2 1687283 0 0 449659 0 630779.5 2158535.1 594846.9 1779541.8 0 565346.7 959519.6 353281.1 926196.5 20736.9 831415.9 877344.8 1499632.2 11030252 16511.4 0 0 5994525.2 0 1298634.9 0 0 637124 151680.5 604956.9 0 1285499.1 1119543.5 6590633.6 357015.6 30882.2 406041.3 354221.1 651463.2 0 1197218.6 787948.2 3220539.4 923884.6 0 652063.4 0 652924.5 170329.6 38634 1149409 4696849.7 0 51064 0 0 9561.6 2855574.2 1332694.5 451373.9 109453.7 1304395.1 693262.4 0 678550.8 61327.8 106532.4 1799784.8 8417973.7 508289.5 447015.9 787479.4 700498.9 2354000.3 525985.2 245868.9 290807.5 102517.6 775493.1 27412.6 1695494.1 0 0 145783.6 62059.7 242046.5 2201.2 7238940.8 136778.2 547276.3 377151.1 1301856.6 1133655.3 1090402.1 234505.9 0 475818.6 7440494.4 0 131835.8 0 0 462253.7 406508.1 743105.6 1814077.6 338543.5 1575863.2 930772 23162.9 10022887.8 383859.5 1298686.5 29496.1 408919.5 281491.5 0 412070.2 528844.7 1235050 614221.4 681950.6 256404 511313.4 145378.3 101827.6 78316.5 79753.3 228854.4 184437.1 1382089.8 225066.9 298706.7 278544.8 384535.3 12841549.3 1208992.4 164326.6 588631.4 202460 4539261.3 335059.2 372242.1 122684.1 522043.9 422493.9 156877.7 321520.5 93063.4 92799.7 178489.5 133275.9 148936.4 3482402.9 0 332186.2 962846.4 253198.6 275484.6 0 95328.9 226839 338780.9 130535.9 13922103.2 188408.1 117499 185074.9 83904.8 32206.8 215285.3 74776.6 344363.8 357.0931_63.1 C09318;C10514;C11324;C11325 Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA 357.0931 63.1 4;4;4;4 357.1043_144.3 0 141387.8 425810.9 434208.8 0 73369.7 0 0 38883.1 0 0 187452.2 0 36596.3 0 41947 0 113145.7 11665.3 0 103456.9 199860.4 139326.2 0 0 472753.6 433103.5 0 0 0 0 13124 0 0 175475.8 0 0 0 0 0 79157.9 144149.6 0 150494.2 0 0 45034.3 0 291468.3 374616.7 0 0 276133.5 273380 0 0 0 64791.9 0 0 113379.2 84223.3 0 0 69904.2 84559.2 0 0 77834.3 0 110457.1 127013.7 0 66753.2 266858.2 275965.5 76330.3 0 0 0 0 0 1285831.6 0 47988.4 142023.8 47943.2 0 0 0 0 0 0 60419.1 48322.5 0 48551.5 223186.1 237629.7 99320.7 0 243822.6 230925.4 296209.4 76787.1 0 0 0 0 0 0 0 0 0 0 0 74175.1 0 0 0 0 0 0 257269.5 0 0 0 0 0 0 0 0 0 0 0 0 0 41867.7 0 0 0 0 0 0 0 0 282877.2 300737.4 0 0 127956.3 103296.4 0 0 90510.7 0 0 0 0 0 0 0 0 0 0 0 58577.9 0 0 0 0 0 0 78128.3 80024.3 0 0 0 0 0 59628.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1033316.7 384898.8 251364.9 88458.6 0 633026.8 29778.6 44178.9 0 0 0 0 0 0 0 0 0 0 586455.2 0 0 0 0 0 0 0 0 0 99537.2 85627.2 0 0 0 0 0 0 0 0 0 0 0 0 352308.4 199980.8 0 0 0 0 0 103450.5 60856.7 0 0 357.1043_144.3 - - - - - 357.1043 144.3 4 357.2044_182.2 0 4296703.7 4873284.7 4575379.8 0 0 0 0 0 0 4727625.5 0 0 0 0 0 0 0 2106240.4 0 0 0 0 3619060.7 0 5558850.7 5235578.7 362648 0 5829166.9 0 0 2714767.7 0 0 2568310.5 2410292.7 0 0 0 0 0 0 0 0 0 0 0 6068599.9 6774515.7 9292962.5 5979476.4 6146650.4 6226597.2 0 0 6356485.6 7616414.2 0 0 0 2099171.2 0 0 0 0 0 0 0 0 1894697.4 0 0 0 6219198.8 6441783.9 0 0 0 0 6098393 0 473387.4 0 0 0 382696.1 206930.7 0 0 0 7550615 0 0 0 0 0 5143876.8 4930807.5 6641378.8 6837708.3 5422905.2 5897374.6 0 1286407.5 1165207.3 0 0 0 0 0 4092058.8 0 0 2913785.5 0 3043763.5 3747882.4 0 0 0 3990133.3 0 6199201.7 0 0 0 0 1670017.3 0 0 1242410.8 0 8362001.5 0 1666464.8 0 0 0 0 0 0 0 0 0 0 7896604 7502425 7001421.5 5975176 5624333.6 4359938.6 0 3556979.8 0 0 0 0 0 0 0 0 1950149.8 0 4931544.1 0 0 0 3145196.2 0 0 0 0 6170898 5072514.4 3010332.9 2341553.9 0 0 0 922919.5 0 0 0 0 0 2013147.3 0 0 0 0 0 0 0 1853578.3 0 9807289.9 8965810.3 6626679.5 5844328 5664821.6 5083235.3 0 0 0 0 0 0 0 499837.3 0 0 0 0 0 0 0 0 0 0 0 0 6918238.7 6243881.5 0 0 3881452 0 0 0 0 0 0 0 0 0 0 0 2236026.7 0 292032.9 0 0 5953155.8 5352585 6922190.9 0 357.2044_182.2 C10784;C14974;C15009 Cannabidiolic acid;Cannabidiolate;3-Methoxy-16-methylestra-135(10)-triene-16beta17beta-diol 17-acetate;17beta-Hydroxyandrost-4-ene-311-dione propionate M-H;M-H;M-H Multiple NA;NA;NA 357.2044 182.2 2;2;2 357.2203_194.3 0 1178368.6 876022.3 884324.8 0 0 0 0 0 0 436642.3 0 0 0 0 0 0 0 349649.6 0 0 0 0 437838.8 0 1102720 1088236.2 0 0 501870.1 0 0 376026.1 0 0 352974.9 421811.5 0 0 0 0 0 0 0 0 0 0 0 933294.8 1000613.8 1681849.1 1144860.2 1008515.4 1038939 0 0 0 0 0 0 0 282752.1 0 0 0 0 0 0 0 0 96326.9 0 0 0 980891 981063.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 748115.4 750904.7 1543696.4 1309549 861780.1 875445.7 0 0 0 0 0 0 0 0 0 0 0 228036.4 0 175438 359070.4 0 0 0 370389.3 0 1086793.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1272191.4 1262232.5 1471651.2 1161511 1004442.9 640903.1 0 235174 0 0 0 0 0 0 0 0 333534.7 0 244837.1 0 0 0 593714.5 0 0 0 0 1151284.9 874342.3 0 265761.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507051 1628582.5 1199677.9 1365618 811109 863667.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002953.1 972195.9 0 0 46173.8 0 0 0 0 0 0 0 0 0 0 0 153318.9 0 0 0 0 880245.3 857644.3 1546166 0 357.2203_194.3 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M+Cl;M+Cl Multiple NA;NA 357.2203 194.3 2;2 357.2282_146.6 3740673.7 4591922.9 38560731.9 37228989.2 0 0 0 0 0 1136602.1 2506895.2 0 1382189 0 0 1204486.4 1199556.6 0 1238849.7 0 0 0 0 1316305.7 0 41811665.7 40397554.8 1342358.1 0 2597414.6 0 0 2242190.7 0 1172243.9 1547404 1550016.8 0 0 1118553.1 1410346.7 1194437.7 0 1262595.7 1155366.6 0 1170399.3 0 36047919.7 35295944.6 5364226.9 2560692.6 35163435.1 34480019.9 0 0 0 1502318.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32916827.7 33447577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28861346 27644352.2 2341944.7 6677998.3 39721389 40127457.5 2583551.5 0 0 0 2191083.5 0 2222380.6 2307674.9 0 0 2172319.5 2676587.2 0 2328761.8 2216776.2 2298768.6 0 2176120.8 2158727.3 0 38626151.7 0 2167176.1 0 0 2225224.6 0 0 2180015.7 0 0 2166176.7 2212797.6 2227089.8 2156362.3 2433765 2132197.7 0 0 2153929.3 2124116.2 2288698.6 0 44890535.7 44026981 6480929.4 4180640.6 34208436.2 26223006.2 0 309616.7 0 292163.9 0 0 0 0 296995 0 348895.2 0 305146.5 0 0 0 384575.9 0 288788 0 0 31676551.6 28257079.2 445582 396143.9 0 0 0 465230.3 363277.1 298599.7 0 0 0 0 345553.6 0 0 0 0 0 0 0 300668.9 47011169.8 31428437.2 4038577.2 2566953 30888649.7 30211083.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30725608.6 30081504.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29427203.1 29788919 2465852.9 798174.4 357.2282_146.6 C19250 Hexamethylphosphoramide;HMPA 2M-H Unique NA 357.2282 146.6 4 357.2648_206.1 551101.6 0 577942.2 992958.2 0 251351.6 337783.6 0 0 770111.5 0 0 0 0 240130.5 0 0 0 296209.9 0 0 0 0 0 0 453807.7 640022.5 0 427068.5 0 0 0 503020.4 0 366062.9 0 912318.7 0 0 0 170036.5 0 0 0 1178676.9 0 0 216757.8 472680.2 508717.8 675009.1 751138.3 532237.2 572261.2 0 0 0 0 0 295316.3 0 0 220234.7 0 0 0 0 205158.6 0 357412.3 615838.6 0 0 0 468784.3 413235.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1169844 826058.7 0 0 687789.5 839896.4 271769.1 0 0 0 0 0 0 303613 0 0 0 740216 0 0 0 0 0 0 0 0 1112222 0 0 0 0 496208.3 0 0 353789.7 0 0 0 774420.2 0 328873.3 0 0 246839.2 0 224467.7 0 0 0 406913.9 549621 0 0 1106664.1 275790.2 0 0 0 0 0 0 0 0 0 0 0 0 0 610663.1 0 0 0 0 0 0 0 458195.2 492447.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142662.5 0 0 0 0 437747.7 488105.7 699005.2 0 702228.7 554206.5 0 0 0 0 0 0 182737 0 0 0 0 0 0 0 0 0 0 0 0 0 508658.3 580992.2 0 0 0 510223.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534976.2 450684.7 0 0 357.2648_206.1 - - - - - 357.2648 206.1 4 357.2792_264.1 8858307.9 9106643.1 11449700.4 11133994.8 9450189.1 6865993.9 5186186.8 10371776.4 5658730.3 9616329.6 25831150.9 8553218.4 9418762.6 5439509.2 9595100.6 10142806.9 9470151.4 11407354.5 6693842.3 20453868 7797789.8 6312350.9 4112959 11819816.9 8871217.7 11806610.3 10584386.2 4192792.9 7411050.6 27011927.3 11679193.1 11401805.4 7694690.1 6293921.4 10287278.5 5980846.9 14531164.6 7890019.9 6410401.2 16079430.5 1623235 10830758.2 14080903.3 17151838.2 7470476.7 6473736.1 11885176.8 6752481.8 10087523 9624387 11258253.3 12235401.5 12900082.3 12928965.9 6766850 18720864.2 11738614.9 10441330.9 12480075 8186936.9 10104420.2 9737928.8 15319577.9 7893800.1 6200365.3 13628013.4 4684090 8117740.6 14031222.7 9584829.3 9554499.4 11012586.8 4284245 6739281.7 13252122.5 12337238.4 5083833.5 4457902.7 7784194.2 10320162.5 6097759.1 8465172.2 8165703.8 20829315.4 6845558.8 2641018.8 6190708.5 6343828.8 8016981 4986595.8 6656928.6 4092299.7 6061999.7 5418347.7 27055974.5 8952786.9 18172373.6 11189393 10985123 11999388.2 13220958.9 10031827.2 9531593.1 8256309.8 9826262.9 6846121.9 17330221.3 10857349.3 13641788.7 8728764 11169074.4 11839819.8 16604212.1 4237654 18867351.1 3379362.8 14151416.5 11017000 11875516.5 5626274.8 2377009.1 13346756.3 10078134.7 10309100.6 6701428.8 23995484.3 4354453.1 8267312.5 11787356.1 6029449.9 5978646.5 11792290.2 13690819.4 15911830.8 7134821.2 7195706.1 14414018.5 1539740.3 6038073.9 15151464.2 9014690.6 3921991.3 2965302.2 3755919 8592588.7 17237182 10255264.3 10019651.3 8920712.4 11605053 10379921 11334449.3 4295010.8 3918138.7 7957059 10144956.1 8530756.6 12345655.6 6571360.5 10363787.2 5955078 9417816.2 7680657.5 14001018.9 8339880.6 4253145.9 8829811.1 26214119.4 4502443.4 6411091.4 10558929.5 5155036.8 6945262.5 11646315.9 11795859.3 8151359.3 11082913.8 8040094.4 15947787.4 5029887.5 4353719 4586302.6 20239229.9 8117755.7 17211934.9 6042132.3 11536844.1 6654364.8 9324202.4 16411932.4 4531097.1 9648441.7 12024500.4 19046382.7 10095911.8 4316493.5 14608358.1 14656686.5 12165989 11129532.9 11563126.4 11921377.2 8616201.6 25291286.9 8106785.7 9330121.9 10787976.5 9030899.2 6729779 3591275.1 5162409.5 6692472.8 16195323.1 6489686.8 6662574.7 5595521.8 14059450.5 6959358.1 9935287 9422014.9 11454309.6 6679282 11200569 11132288.5 22445588.6 12682896 9334388.8 5312055.8 16053940.4 5575848 6432073.3 7049415.2 7131579.4 16225355.8 3403088.8 7870713.7 8019980.7 19362574.2 5661651.1 7644711.4 3463169.3 13395865.2 10184783.1 10737384.3 10743615.5 12868160.1 7163837.2 357.2792_264.1 C19660 Bufanolide M-H Unique NA 357.2792 264.1 2 357.2919_292.3 1163471.1 379896.8 897703.1 839802.9 1191507.1 367604.3 132031.3 72229.3 1538956.5 6429513.7 2146014.2 3062399.6 833858.3 484207.5 1417122.1 940396.2 850039.4 1714966.7 2921359.5 3696350.4 2197957.7 1605086.5 0 1520644.8 1229292.5 884910.6 826959.2 1843497.7 1728506.6 3867022.5 644902.8 7398236.3 1671453.9 2738778.4 685269 1260231.8 2298776.5 1668091.5 0 2371442.4 24419.3 1714191.3 3212771.9 1726913.9 3062859.3 0 1285550.2 992153.2 680591.5 602297.6 420187.7 502448.1 731034.9 736745.2 2765381.6 7263875.6 1936668.1 1142001.9 815874.7 754975.3 497963.9 932376.7 393111.3 367768.9 2496263.8 4745734.4 0 568147.4 1237664.7 3768949.7 722681 1074073.4 461427 1193684.5 727852.2 558008.5 0 642842.8 5302323 1156225.6 2589986.2 3546872 3287616.2 715409.6 567552.6 0 3955632.4 438164.1 0 2805991.5 0 5112733.8 327783.4 0 864433.8 1380292.2 980500 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EPN;O-Ethyl O-p-nitrophenyl phenylphosphonothioate M+Cl Unique NA 358.0053 24.9 4 358.0964_63.1 0 0 0 808554.2 0 128872.2 0 0 188463.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693047.2 0 0 0 0 902792 2107829.5 0 0 0 0 0 0 0 0 178025.5 735229.2 0 0 0 0 0 265641.1 0 0 0 0 0 0 0 573053.5 160903.6 121187.2 79488.3 212391.7 0 97294.2 0 155126.2 0 0 138145 151821.2 0 269650.2 348131.9 0 306538.4 182398.3 1061264.2 0 0 0 0 0 86227.8 328927.1 0 277727.7 0 86691.2 150402 103524.9 137506.8 819202.6 164845.2 110030.7 207726.1 853072.5 0 0 0 565665 0 0 0 0 0 0 128969.7 0 0 173123.7 0 317150.2 0 0 0 0 0 138482.1 139115.8 144609.8 0 0 136123.1 0 163219.9 0 0 109953.1 0 0 0 0 0 0 237065.8 205955.6 0 558890.4 0 147071.4 0 170461.7 0 0 218547.6 0 136479.2 0 0 534126.8 1296923.2 159612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261333.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41535.2 0 0 0 0 0 0 485257.1 0 0 0 713359.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26482.6 0 29400 0 27833.2 2436856.8 0 0 38806.1 0 991383.1 33218 54340.5 0 37749.1 41379.9 132759.4 52480.3 0 0 0 0 0 815684.6 0 31691.7 397905.3 119251.9 6299.2 0 0 55268.7 29033.8 0 1979316.4 6766.5 0 0 0 0 0 0 0 358.0964_63.1 C11694 Quinoline-3-carboxamides M-H Unique NA 358.0964 63.1 3 358.1144_29.1 0 0 0 0 2426642 0 3351450.7 5339492.4 0 0 5632374.8 1164989.8 3238452.3 2769996.9 4266311.5 3376583.7 6837763.8 0 0 0 0 2326446.5 1633902 4386512.9 0 0 0 5472933 0 0 0 0 0 6181451.5 0 1316965.7 0 3293845.8 2976569.3 0 0 0 0 2573904.4 2311066.2 2649831.8 0 0 0 0 0 0 0 0 0 0 2412200.8 0 5555832.6 3868310.4 0 3813416.7 1471883 3759238.5 4168408.7 0 0 5494613 0 0 0 0 0 0 0 0 1203305.1 3989838.5 0 0 3942461.2 6243331.9 0 4879844.5 961103.5 3026363.7 0 2227249.1 0 1892981.9 4877076.4 0 0 4385618 0 1940721.2 0 0 0 0 0 0 0 2265785.7 0 5147418.3 0 0 0 0 2795407.9 2207775 0 2447370 0 2111157.5 0 2058005.5 2907058 0 4373773.9 0 0 0 0 0 0 1956226.7 6118093.5 3370898.7 2355027.1 0 0 0 0 8660811.8 2801511.2 0 2995107.2 4832027.8 3965882.7 0 3113473.1 2605484.9 0 2708887.4 0 0 0 0 0 0 2471429.4 4953880.9 5526750.8 4187436.6 0 1995088 0 0 0 0 1918469 0 0 0 0 0 5154023.3 3171424.8 4091594.1 731561.5 2354834.2 0 0 4286227.6 0 3237508.7 0 0 0 5326734.2 2588896.4 0 2469079.8 0 4867238.3 0 7989445 0 1463836.3 2148548 0 0 0 2549893.3 0 0 0 0 0 0 0 5018396.4 2141048.1 3088098.7 5695755.6 6146799.1 3433588.3 1959332.7 0 2481516.1 0 2986878.5 0 6580677.6 0 2051159.7 0 0 0 0 0 0 0 0 2983178.2 7911380.6 2470556.7 2795574.3 0 0 2607157.2 0 0 0 2333258.3 2540548.3 0 0 2091292.2 0 2758969.2 0 0 0 0 358.1144_29.1 C07655;C08072;C13670 Streptobiosamine;Naftifine hydrochloride;Talampanel M+Na-2H;M+Cl;M+Na-2H Multiple NA;NA;NA 358.1144 29.1 4;4;4 358.1587_166.4 0 0 0 0 0 0 0 0 97678.4 291769 0 71324.1 99764.8 0 0 0 0 375859.9 177732.7 0 78121.5 109906.2 0 68071 0 0 0 0 139190.9 133119.3 0 0 0 0 0 0 123985.8 0 0 133320.8 82732 95923.8 92694.4 0 141188 133701.3 564212.2 0 0 0 0 0 0 0 110371.6 194154.2 0 0 0 0 0 0 0 0 0 97630.9 0 0 66614.1 129515.1 0 95046.6 101838.2 135056.4 0 0 0 93026.4 0 626847.3 191316.9 0 0 0 0 0 0 0 80066.7 102734.8 0 0 0 99916.9 0 0 0 0 0 0 0 0 0 258820.7 0 0 72206.4 365034.2 35826.1 70463.1 0 0 132016.8 0 0 288164.3 73892.2 0 0 166486.3 0 55093 0 0 333510.5 0 0 0 0 85779.2 0 0 0 0 158519.3 0 0 0 0 0 0 95546.5 0 0 0 61008.4 0 0 0 0 0 0 0 0 261569.4 0 0 0 0 0 0 0 0 0 235336.7 179451.6 0 0 311143.3 0 0 18960.8 15648.1 0 0 0 0 0 64772.5 0 0 82443.4 0 0 0 0 36193.1 0 0 0 315758.3 0 0 0 294415.1 0 0 0 0 0 0 0 0 0 0 59442.1 0 0 337236.6 0 0 36526.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289896.9 0 0 0 0 0 0 0 0 419167 0 0 0 0 0 0 0 358.1587_166.4 C11368 Grepafloxacin M-H Unique InChIKey=AIJTTZAVMXIJGM-UHFFFAOYSA-N 358.1587 166.4 3 358.1868_179.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117825.2 152605.4 0 0 0 0 0 156573.8 0 0 0 0 853424.1 0 97698.6 934273.3 0 137610.3 0 0 0 0 0 427842.4 516240.1 326644.9 0 0 0 516268.3 0 0 0 0 0 0 0 0 401941.5 0 0 0 0 464434.4 0 0 0 0 0 371052.5 0 0 0 0 0 422755.1 0 0 0 0 39199.9 93721.7 231769.7 0 0 0 0 0 122032.6 317592.6 0 0 1292019.9 0 338066.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290336 0 0 0 0 731445.4 0 0 394052.3 0 0 0 0 142033.6 0 0 0 278223.9 128370 0 0 0 0 0 0 195882.1 0 0 0 0 0 0 0 312500.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 559264.3 0 0 135638.5 0 0 0 0 0 0 610728.7 0 0 64511.3 0 0 0 0 0 0 0 0 250948.1 0 1748561.9 98443 0 0 0 150759.5 0 296301.1 0 0 0 0 657612.7 0 451909.4 0 0 0 0 0 0 0 0 0 0 0 381222.8 0 0 0 0 0 0 0 146348.2 0 150730.6 0 618993.5 0 0 337968.7 0 0 1020516.9 0 0 0 0 0 0 0 0 0 0 93672.8 0 0 0 0 0 0 0 0 0 0 0 358.1868_179.1 - - - - - 358.1868 179.1 4 358.2063_177.8 0 1358672.1 1088586.3 1194642.2 164369.6 206759.8 229288.7 0 0 0 2329294 313263.5 169369.1 177486.7 435291.4 0 336004.8 151452.5 608419.9 165904.5 0 177378.6 208824.6 582441.4 0 1357003.5 1234072.7 200370.6 267511 1176292.6 0 0 781955.6 210896.6 0 553061.4 512810.3 0 157235.2 165014.7 0 0 351285.7 149111.9 135835 233918.3 0 247666.8 1465635 1469877.5 2060538.8 908095.2 1286795.8 1007001.6 0 0 1244449.6 1589908.1 0 0 0 190035.3 0 0 0 0 0 0 0 0 214827.1 62979.2 0 0 1518960.3 896239.3 0 0 0 0 1185295.6 0 0 0 0 0 0 0 0 0 0 2067357.4 0 0 0 0 154935.8 769134.2 948375.4 1011288.7 1442992 1530040 1260149 111800 284743.4 246365.7 210208.8 83978.6 108887 0 125925.2 1462525.1 0 146879.9 463404 0 591447.5 794183.4 104565.2 0 0 1037924.2 291752.7 1297981.3 96034.1 159240.7 162976.8 214091.1 250206.9 0 121229.7 434746 0 2094235.3 115231.8 274878.8 105909.8 0 0 120456.6 0 0 0 0 0 0 1501555.8 1868784.3 1429638.6 1160470.3 1086737.8 828453 0 750194.4 0 0 0 0 0 0 0 139292 332276.9 133253.2 1119873.8 223796.5 294488.1 111521.6 617925.9 0 0 139270.8 342740.7 1426353.7 890079.1 324203.5 409244 0 0 0 0 0 110429.6 111376 212490 0 271488.1 190212.2 2740040.5 0 151380.4 0 151573.2 191681 269210.5 0 1956993.3 1535380 1114614.7 1044424.6 1148368.4 932354.6 0 0 0 0 0 17804.7 323018.8 185791.3 0 0 2174245.5 0 0 0 497445 0 0 0 0 0 1229802.5 1285782.8 0 0 678260.5 0 16524.1 0 0 0 0 0 0 132982.9 0 0 428455.4 0 237398.5 0 0 1364797.8 1042087.2 1270692.9 0 358.2063_177.8 C10784;C14974;C15009 Cannabidiolic acid;Cannabidiolate;3-Methoxy-16-methylestra-135(10)-triene-16beta17beta-diol 17-acetate;17beta-Hydroxyandrost-4-ene-311-dione propionate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 358.2063 177.8 2;2;2 358.2236_178.4 120856.4 1825415.3 1513028.4 1459480.7 78947.9 151236 92430.5 158946.4 68022.8 123640.4 435012 131585.5 50965.5 125634.1 133811.2 27125.4 20980.6 82346.4 169316.5 207393.1 181230 201613.7 93755.5 160091.2 60743.5 1688715.1 1623246.1 165087 134278 381524.4 131997.7 47422.5 273177.6 73355.2 116275.3 323159.4 229102.5 181005.4 42220.6 85452.1 18097.5 353416.9 129583.1 147500.4 86373 160024 82873.6 61124.6 958812.9 956732.6 1088473.4 1541283.8 1507222.1 1552590.5 49587.3 129513.7 13044.1 39295.9 153978.2 25218.5 62463.3 183778.6 235844.6 134344.4 174141.4 123309.7 224493.9 141522.4 227045.7 88461.6 344122 26108.7 139369.5 53446.1 1361313.5 1279815.4 0 52557.6 100551.6 21640.4 193365.6 136045 33854.1 123174.1 253067.6 28208.6 113104.8 329545.1 92379.9 91702.5 27822.1 156252 151560.3 12243.1 262156.9 199378.1 125938.6 1061958.7 1138441 1590219.3 1573852.6 1390351.7 1266785.4 0 111979.1 78982.5 220207.7 199990.4 55899.9 158749 0 21966.5 335036.3 25024.2 245490.1 0 163324 231052.7 0 118248.6 0 193317 124942.3 1330435.9 177704.8 36588.8 269596.7 276667.1 250505.8 0 3217.4 321796.5 58551.7 287874.4 79508.2 186298.8 226877.2 91676.3 166632.6 222017.4 0 10912.6 201919.8 134158.7 209703.5 209550.9 1509771.4 1467198.8 1457794.5 1396901.9 1156118.2 1103151 202214.9 132744.1 169085.7 122824.1 26870.3 237660.7 18356.5 197188.1 176917.2 136689.4 399559.8 282938 111351.8 319345.5 38469.1 216232 106103.9 774.4 148764.7 122380.2 95716.6 1247332.5 1217863.6 57898.5 250339.4 208079.6 338627.8 142247 124881.3 6577.5 239.7 76677.2 96025.7 63824.3 175482.6 82421.4 104917.1 36688.4 63111 119953.2 76260.1 199365.1 173174.5 21770.4 1720357.3 1744536.3 1576251.5 1491314.3 1242223 1338224 137764.7 110980.5 43301.5 203857.1 160845.4 66859.7 49523.7 161429.3 41423.5 66696.1 137436.7 121189.2 83409.1 0 158844.4 0 225603 0 233030.8 0 1103260.5 1022728.1 44648.7 270777 123167 59227.4 53688.4 194016.6 52024.7 63056.8 103673.3 98514.1 0 0 201493.7 180478.6 238387.8 176665.4 6115.9 391295 600754.5 1294613.4 1255117.1 1894225.5 38517.9 358.2236_178.4 C11805 Loxtidine;Lavoltidine M-H Unique NA 358.2236 178.4 3 358.2237_65.6 2365428.6 1034955.7 1872564.5 1912682.7 2456553.7 7930208.5 2482016.7 1665724.7 4155468.1 6456803.6 1949263.9 2610993 1974198.5 1269081.2 2020230 2043245 2241606 3887800.9 6366749.7 2832347.8 3078158.2 7615467.4 2316634.5 2499258 3036869 2017189.7 1965977.1 4409840.7 8667020.1 2581312.7 2561855.7 2014621.5 5740476 2066939.7 3124802.7 3893650.9 5551087.3 3483884.5 1756874.5 2987834.5 1969778.2 4536885.7 3938290.5 2340930.1 4484636.6 6234746.2 2449705.8 1870929.8 1753127.7 1702859 1083848.9 881307.1 1984554.9 1916358.4 7344268.1 2226543.8 2791801.8 4546279.6 1579403.4 2268514.8 3775128.9 3985239.7 1223428.1 5112260.9 3849099.8 6571327.5 1723786.5 2783163.6 1777240.2 4395995.6 2458277 7735873.7 5126068 5781446.7 2113409.1 2055014.4 3485069.1 3520022.9 2705149.9 2254542.7 4397262.6 1508314.2 4786660.6 1081223.6 4477370.4 2053245.8 4925144.8 2270534.1 5017420.9 3462902 1196570.2 2331264.3 1351079.6 1991931.3 1501266.1 2942616.9 5128901.8 1954523.6 1843777.6 901064.8 967421 1697522.2 1589432.9 2073865 4171258.3 3568495.7 3337415.9 4663499 2851935.8 4013125.8 4270937.3 1483632.2 6130798.4 2603854.1 2964300.1 4852945.1 4658134.6 1878423.3 3887840.8 3530588.8 1459250.3 3670657.4 2856624.5 1571477.4 2962396.6 3243250 3420410.3 2070673 1845088.7 3019607.5 1450249.9 10907611.1 5601842.6 2389101.3 1999603.5 6274684.8 2487752 0 3050985.3 2341431.3 3061047 6584990.8 1441273.2 1680565 3938353.8 2964483.9 1898445.4 1892987.3 814070.7 1013646.3 1756095.3 1559565.6 3209060.9 1359331.3 5740005.6 1458388.5 2910148.1 1959086.6 1922721.5 3453653.4 3626147.9 2922636.4 1599540.2 2451557.7 4798941.7 9671768.3 4059830.3 3724220.4 2616811.1 2128487.6 1624179.2 3879508.3 2223102.8 1497053.3 1604802.7 2070497.2 1792210.5 2162391.5 6899643.3 3871612.5 5331017.7 3432228.7 3184853.9 3259869.2 3776197.6 2334776.8 6953465.3 4109613.5 3107953.3 2337969.7 2106567.5 1608947.7 6048693.8 4460951.2 7194162.3 2506938.2 2058817.2 1922498 1157817.1 666500.6 1514569.7 1385270.6 4518824.3 3181540.1 3549628.4 3623300.9 4040936.2 1899300.8 4673416.5 3747803 2985008.5 3268357.1 7042395.5 1346972.4 4540108 2058501.1 7684216.6 5673982.1 2633718.2 4837567.7 3069898.8 5335362.8 1480762.8 1520711.5 1747538.6 4220964 2839160.2 3660623.4 1235934.1 2054311.1 7976304.6 3693667.5 2519097 1685519.5 0 3320218.9 3446700.8 2854411 5522002.5 2831360.1 1170943 2696182.9 2421638.5 1296608 1184843.4 724197.2 2718320.7 358.2237_65.6 C11805 Loxtidine;Lavoltidine M-H Unique NA 358.2237 65.6 3 358.2317_134.3 1675832.1 1945970.7 8969629.3 8787080.6 0 0 0 0 0 0 1219386.5 0 0 0 0 0 0 2213907.4 0 0 0 0 0 1352334.2 0 9397281.3 9483536.5 0 0 1227779.6 0 0 1219512.6 0 0 0 0 0 0 0 1257883.2 0 1955346.2 0 0 0 0 0 8522099 8386950.8 2062965.4 89630.9 7928290.6 7946114.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7597636.5 7514629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6467221.4 6233952.3 0 820460.2 7084140.2 7188755.4 201736.3 0 0 0 0 0 0 355000.9 0 0 0 0 0 0 0 0 0 0 0 0 7080865.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8290200 8421869.5 804257.3 324965.3 6791803.3 5432820 0 0 0 0 1099133 0 0 0 0 0 0 0 0 0 0 0 286955.7 0 0 0 0 6736820.4 5978116.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9527999.5 9237421.4 372002.2 0 6949616.9 6817353.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6931006.2 6736713.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6921787.4 6679082.5 85648.5 0 358.2317_134.3 - - - - - 358.2317 134.3 4 358.2424_183.8 1032002.4 0 0 0 338248.6 178931.6 206830.2 520292.3 279947.3 180360.5 0 531636.2 735475.5 305776.1 50406.2 117349 143914.6 207961.2 0 0 798840.2 0 262709 0 134657.9 0 0 0 0 0 0 386058.7 0 0 447161.8 0 0 336325.3 221499.2 948413.7 0 0 341126.4 0 161323.7 85672.4 0 139752.1 0 0 0 0 0 0 154065.5 62558 577173.7 527924.5 0 34410.9 0 88890.1 0 1059335.2 142576 313026.7 0 0 684028.9 0 105621.1 0 720973.6 0 0 0 0 0 0 522611.6 0 0 0 0 0 0 0 0 611839.2 0 281167.5 0 176480.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1278899.8 119798.3 0 0 0 0 0 236329.6 0 0 0 0 188129.2 0 0 0 301860.6 0 0 0 0 0 0 0 0 0 161338.6 281341.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688400.5 0 0 0 0 148538.9 0 145757.7 0 0 0 0 1246285.2 235845.4 0 0 172875.2 308589.8 995758.2 0 0 0 0 0 366454.4 144503.3 0 0 0 0 0 0 0 212308.1 0 169241.5 0 0 0 0 0 148154.7 0 0 0 0 0 0 0 0 361704.3 33170.5 651437.2 730666.9 0 0 0 0 0 147200 101435 0 0 0 0 0 0 0 138266.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840833.8 0 0 209777.5 0 0 0 0 0 0 358.2424_183.8 - - - - - 358.2424 183.8 4 358.2827_267.5 2100041.2 1772766.1 2883370.2 2718337 2310808.6 1630478.5 1275231.7 2611087.6 1228650.2 2201168.9 6350891.4 1690448.4 2260404.4 1182353.8 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32981704.9 34106275.1 21189621.8 22934812.2 31478383.2 3413194.8 18159666.8 31186246.5 35245929.9 22346216.7 23843405.3 21498003.9 15351782.3 30050582.1 30253762.8 30273524.8 26932332.2 28409685.8 29382695 27012778.8 34283066.3 34138287.3 21874075.6 30355474.5 19056436.5 28228045.7 32923279.8 30914682 9429633.5 3297815.4 8665597 1853143.2 8382037.2 3516517.2 30018189.1 30508797.4 28984263.7 25723221.8 31437426.8 22805066.9 30729724.7 28233975.1 29773212.9 33706672 22152900 31566754.6 30631285.3 23568775.9 29244407.6 31546751.3 28558316.7 28144688.8 26750342.8 32953205.1 13661803.5 13326784 32829287 29917111.8 26250667.9 30885192.2 29459782.2 28255346.2 30071199.8 18782716.2 24955886.4 25735206.8 11780660.9 25007247.1 23906888.8 25149510.4 25815333.3 26590317 28330717.3 24476146.8 22325166.4 14282519.8 4420446.8 4554164.5 7473790.4 358.8409_27.7 C18105;C18106 12378-Pentachlorodibenzofuran;12378-PeCDF;PCDF 94;23478-Pentachlorodibenzofuran;23478-PeCDF;PCDF 114 M+Na-2H;M+Na-2H Multiple NA;NA 358.8409 27.7 4;4 358.874_22.5 0 0 0 0 0 17535865.1 0 0 0 0 23043630.3 21239980.1 0 0 0 21885538.5 0 0 20190996.8 0 0 0 0 25644830.7 0 0 0 12205017.3 0 0 0 0 0 16782894.1 8105572.4 19174475.1 19893254 23499052.9 16123419.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26418564.7 0 0 0 0 0 26404260.2 24096640 0 0 0 0 0 0 0 24356719.7 0 0 0 0 0 0 0 0 0 23305037.5 0 4810257.8 0 0 0 0 0 0 0 0 0 0 0 0 0 4064580.9 0 0 3021009 22803880.9 0 19136202.7 0 0 21708221.2 0 0 0 26291254.9 0 0 0 0 5896141.7 0 26964095.4 0 0 5950774.1 22240323.8 0 0 20993160.2 0 24407868.8 0 0 0 18007262.9 19642649.2 20761235.3 0 0 0 19747798.4 21929755.3 16752638.1 0 24894619.5 25313076.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26515674.6 0 3990438.6 0 0 26395215.9 0 0 0 0 0 17250336.5 0 0 0 358.874_22.5 - - - - - 358.874 22.5 4 358.936_48.2 2199659.2 0 458581.2 282427.3 0 0 0 0 305906.8 0 0 0 0 0 445045.1 0 0 0 0 1309364.7 0 0 0 0 0 477693.1 0 0 0 0 0 0 222286.1 193071.9 0 0 0 345264 0 0 370486.1 0 267603.3 0 0 0 0 0 153039.4 0 0 0 1207851 0 597312.8 1195174.6 0 0 441885.8 0 463173.9 308113.1 142059.9 0 1236127.6 712473.5 0 337475.3 0 419402.6 259474.8 623149.6 520815.3 0 39550.1 0 279316.2 242130.7 288517.4 305489.1 0 2350660.9 0 247363.7 238497.9 360327.7 440462.3 704122.6 0 68308.5 0 0 0 0 78971 335828 481632.4 0 0 0 0 0 0 0 0 0 153802.8 0 680926.9 956908.2 0 0 0 103898.5 307017 285764.7 0 0 247715.1 0 0 347491 224446.4 0 1197741.2 0 0 391225.5 0 610955.2 0 817163.3 0 0 0 698428 0 444259 546576 235187.7 0 204486.1 1679521.1 226153 0 412244.5 0 0 0 702728.3 0 2567770 0 211390.9 236170.5 0 0 0 0 293313.7 0 0 0 144767.8 928593.3 223259.3 223996.7 0 584427.2 829847.9 204648.9 0 0 0 0 0 0 432066.2 266599.3 671081.5 0 0 390764.1 0 0 0 0 0 0 279983.7 0 302649.1 0 0 367507.4 0 0 526627.8 0 1885757.9 0 1858758.6 0 0 0 0 0 374034.9 255983.7 773888.6 413038.9 272914.1 900486.7 235942.5 350558.6 286603.6 530149.8 280371.9 325099.4 238299.4 454425.1 271272.2 598810.4 0 309898.2 0 182177.5 234932.2 310171.2 509319.1 385164.4 385748.1 259880.7 252234.5 385561.7 0 0 187748.3 0 549537.8 223790.1 404324.2 373875.2 0 0 0 2674115.4 358.936_48.2 - - - - - 358.936 48.2 4 358.9532_215.4 0 336490.6 1580728 989668.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491483.1 1500273.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442264 1083541.4 472913.9 344308.6 1415730.9 1414989.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352368.6 1456225.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745806.3 1314395.6 366563.9 0 1596782.8 1243238.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830293.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195386.2 1109979 0 968353.8 1099192.3 1176712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051258.4 1716865.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1162135.9 990220.1 270243.4 429013.7 1374680.4 580007.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1472130.9 1349104.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1497868.6 1062172.5 479580.9 0 358.9532_215.4 C18970;C19088 Chlorthiophos;Monuron-TCA;Monuron TCA M-H;M-H Multiple NA;NA 358.9532 215.4 3;3 358.9791_19.2 1740195.8 602925.4 901542.6 793357.5 1033518.6 746792.5 368984.3 639526.1 610400.1 1012191.4 655227.6 807067.7 672701.8 592916.1 533704 1625206.8 753638.1 680338.7 587120.1 1208113.3 760643.7 630270.9 549890.9 680313.8 641536.8 584455.3 572282 611460.4 697106.8 629569.9 574684.1 653467.9 696298.4 594354.5 783735 564621.8 591729.6 592663.6 641532.1 689324.9 580351.8 598746.7 574359.8 608034.8 580085.6 698347.4 643036.6 563146.9 629644.7 521567.8 596119.8 0 0 0 633967 2027882.6 734847.9 737213.8 481955.9 639793 742156 598939.6 619464.7 637251.6 731854 691666 627626.2 681866.5 811610 635783.4 482804.9 595156.5 593386.3 620529 0 0 642358.9 766293.4 637023.7 576715.9 684285.4 953975.2 518681.6 673974.7 628407.2 601473.8 658050.8 568771.9 588674.5 582895.8 584910.5 939498 539213.5 551906.1 610341.5 1049988.7 558009.1 1006440.1 1059037.2 0 2173039.8 623987.3 825599.2 612635.6 762281.9 725848.7 714594.1 665516.2 715557.2 609110.6 699019.3 628608.9 789990.9 602059.1 680561.5 625503.6 771032.2 712174.9 603696.5 573786.2 641485.5 766101.9 586125.3 484164.4 684075.2 658637.3 485550.1 823852.4 719474 659975.7 622528.1 465007.2 891766.9 607254.3 616436.3 617021.3 634697 0 628948.2 585188.3 741752.2 443221.5 653821.9 572207.2 706614.4 853735.6 735955.9 0 0 527611.2 540579.5 582119.4 641197.3 613925.6 652818.4 1252342.2 601348.8 563860.4 1969136.3 668107.4 1496044 638971 610639.8 647912.5 721280.3 704189.2 631522 614709.6 751630 719051.9 596972.8 692557.3 718413 647852.2 499177.8 660293.8 787919.7 616483.6 579624.6 621941 651835.9 576453.9 637202.7 627763.7 567160.8 568490.4 642136.9 616570.3 668636.2 699167.5 592059.4 710551.3 738253.7 692368.1 701801.4 704870 625879.9 661547.7 912869.8 746224.6 645115.3 457756.8 908396.9 690579.7 795352.4 739670.1 812340.9 808726.8 801156.3 1842144.2 616221.4 675064.2 853927.7 598736.7 1153017.4 742876.1 584311.3 617920.1 759644 716814.3 642611.1 740558.3 428594.3 376666.7 649610.4 794430.5 754985.6 779528.6 712855.7 969669.4 773041.6 604245.8 583125.5 573937.8 0 613874.3 556847.5 617025.9 373403.3 720407.2 928979.2 612269.8 568062.9 570668.3 548690.1 549616.7 420323.5 358.9791_19.2 - - - - - 358.9791 19.2 4 359.0251_26.9 4384955.2 593664.9 1691088.5 4799222.2 3850452.5 2736832 2987448.4 2644361.6 1428674.6 2478737.7 4308419.1 9275282.6 1903892.6 3048430.5 2950663.3 4420972.1 2575314.7 2256929.9 3849578 2669143.3 1405962.5 1127898.1 3972003.7 4785432.8 1050130.6 0 1008983.7 1458599.7 1913865.8 5339929.9 5894510 6509216.5 3389575.4 4880185.4 3897749.4 1578036 5785326.4 2793693 1915488.3 2321121.4 1676644.8 4571208.5 2087352.9 2473597.1 3898459 1677976.1 3042716.4 3016808.6 1276343.6 4255611.9 1627949.5 510112.5 650334.6 813961.6 1837320.5 5970149.7 4524827.4 3246125.5 3101628.7 3213379.8 1608321.3 6953052.2 1776240.2 2789759.1 2910700.7 1852661.5 3625799.1 3860738.5 4624875.6 0 2361417.2 6028852.9 4600373.5 3011872.5 1220975.3 1952314.1 3587955.8 4518970.2 3676085.3 5140428.6 2910389.5 4307714.3 5289811.4 1891900.4 5759074.4 3049253.4 2000737.6 4884270.7 2677932.7 820141.9 2148184.4 3929214.4 1654962.6 4780807.4 2456814 4546416.3 2340072.6 1993465 1946867.2 878836 1543547.5 856528.5 1285946.8 9293246.2 1999076.6 3162265.6 2489529.5 1919997.9 4526697.6 1832523.6 4580422.8 4482121.6 6263938.3 1895781.5 2046452.7 4975115.2 2835613.2 3817523.8 3485425.2 1213658.6 2326877.2 2215115.8 4857942.6 2464741.4 2480614 4412854.8 5879249.8 1981384.5 3247503.5 1153367.6 2870452.2 2838072.1 1903745.9 1277440.8 1956277.6 5775044.3 0 3439736.9 5262828.2 2470124.7 3243914.6 4182653.2 3161305 2341922.8 4920949 1091350.1 3766536.6 3352681.1 1066574.3 2944986.2 3354752.6 6321434.6 3142904.8 5379168.3 0 0 1423953.4 3225920.2 2059133.8 2077601.3 1497139.6 3980242.4 1565276.6 2758898.3 5653661.6 3177135 2212222.2 2407687.2 3890623.4 2848659.7 4854361.9 2338586.7 2139790.3 2606489.6 1756897 4407834.7 2655041.2 3532991.3 1821601.5 4573013.7 3835954.1 3176973.2 4567846.2 2595248.1 5001178.7 1100217.8 1210118.1 2480127.2 1446230.6 1936129.7 1922882.5 1965894.4 1963523.7 947680 3895260.5 0 10275933.5 2321150.4 4422670.6 1688927.2 2394055.8 2167309.8 2091006.9 4062993.3 1902111.3 2091385.1 2078891.8 1668814.5 2603359 2414334.9 2665112.5 2304693.2 2334369.9 3031754.1 2578584.8 2642085.2 2063408.4 1758917.4 3711868.8 2789544.2 2743547.2 4359556.7 1967564.6 1993083.4 2775494.3 1992813.6 3725013.7 5014974.9 2553104.5 3138288 2340819.8 3839009.6 1754340.6 4868009.8 1997549.5 1711497.7 2530740.4 3700978.2 3534434.9 2943905.4 12265257.3 3687025.1 2731154.3 4505156.3 5702834.1 3337729.3 5608777.5 359.0251_26.9 C04437;C16615;C19027 1-(5-Phosphoribosyl)imidazole-4-acetate;6-Methylthiopurine 5-monophosphate ribonucleotide;6-Methylthioinosine-5-monophosphate;Chloropropylate M+Na-2H;M-H2O-H;M+Na-2H Multiple InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;InChIKey=BMYFUCYXRGTQQL-UVZLTXNDNA-N;NA 359.0251 26.9 4;4;4 359.0476_19.1 0 0 0 0 303071.7 0 0 0 0 0 0 0 0 0 0 0 0 500831.7 0 0 155650.1 99873 0 0 118427.9 0 0 0 307193.3 0 0 120254.8 0 1213237.8 211451.2 0 0 292178.1 67431.8 0 0 289069.4 474722.7 105487.9 0 138026.8 179964.5 192184.9 0 0 0 0 820000.4 1645926.5 309666.3 338536 109429.3 120308.9 248742 112343.7 240647.3 0 161796.8 170484.6 226129 118747.3 226470.7 379936.2 476414.9 185235.6 0 124169.7 227936.9 263569.5 1229466.6 580631.7 321786.4 277247.2 265341.9 165289.2 0 0 178611.7 158988.1 137311.8 240256.3 155898.7 0 161230.3 98727.5 254869.5 0 115549.3 227557.7 181678.6 181511.6 205034.2 0 0 0 0 829196.9 931338.4 243685.7 810566 353493.8 63774 253672.4 153105.9 255744.6 272409.1 123342.3 339069.1 206525.5 0 358750.6 0 0 130403.2 160048.6 0 0 102785.4 0 211581.1 199047.1 161156.9 188031.3 0 153893.7 43333 0 20682.2 44122 34346.9 0 0 0 186732.8 145793.4 0 240523.6 0 0 0 278999.9 428211 1350500.5 0 0 0 0 0 0 0 0 0 0 0 307251.6 200796.7 250435.5 0 0 0 341968.1 0 407923.1 0 0 130495.2 0 0 0 0 0 0 331530.6 306998.7 285560.4 0 85510.5 0 0 245645.8 158567.8 296008.7 0 560309.9 190178.4 399755.8 144119.3 348376.7 323972.7 272368.9 0 0 0 0 0 166439.4 226827.6 404775.2 115641.6 186164.2 158356.3 409015.2 35572.7 290317.3 0 323647.2 231984.9 196243.2 285513.5 289941 97628.2 326953.4 588878.4 379859.6 71040.1 295954.7 448333.6 671140.7 847019.5 138680 230163 0 253996.4 158298.3 1535947.2 659744.6 34318.6 192578 39070.3 0 30089.2 140554.7 82723.3 0 0 66444.9 219364.6 0 0 0 0 0 359.0476_19.1 C04905;C15599 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide;Pyrithiamine bromide;Pyrithiamine;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylate;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylic acid M+Na-2H;M+Na-2H Multiple NA;NA 359.0476 19.1 4;4 359.0832_194.1 418682.4 397726.7 430936.5 472317.1 506272.6 561746.5 733179.9 547779.6 599337 650766.5 327756.1 512524.2 503044.8 588571.1 488451.3 632751.2 860424 538680 810094.2 647224.4 659124.6 690957.3 546497.9 672202.5 852942.4 523570.8 623501.3 759510.6 844104.3 754203.1 709971.2 640315.2 679067.2 807934 972605.7 1387406.9 917649.5 1214957.6 767892.7 820679.1 961366.6 1187324.6 1068937.2 1030704.5 1124766.6 1158379.4 1097788.8 1076324.4 634184.8 762550.9 1095305.3 482495.2 436165.1 480490.1 507343.2 541808.9 570688.4 531224.8 544402.3 561387.2 508832.4 653475 523448.6 658145.2 662958.3 700098.5 487429.3 696102 654664.3 676963.1 744591.3 660517.5 635166.6 530064.1 467782.8 498306 816909.2 773486.8 872787 862251.8 1000682.4 845585.2 1118043.8 835206 867617.5 798970.1 933991.7 920571.8 1605104.4 1036276.5 1283991.5 433374.6 1318336.4 1305738.4 1188875.7 856664.4 990456.1 603351.8 609821 791315.5 910615.6 435278.4 453305.6 738824.4 674018.5 578232.7 409404.7 595616.9 785892.7 663494.5 921521.9 678284.5 787900.1 747578.7 658174.5 911803.1 1153136.3 788318 750157.8 943683.7 535165.2 877063.5 814275.7 404824.1 1013505.9 749678.5 780991.6 870513.5 735699.1 780855.7 771659.4 882000.6 960782.1 796056.5 779536.9 1251691.2 826558.5 489682.7 1449441.6 519944.6 628419.7 1244548 895723.7 1398258.2 1341293.4 867771.2 556405.1 587613.9 712049 522464 348726.7 438432.6 377916.5 454627.1 795119.8 660937 680734.6 556191.7 585280.4 991961.9 811263.4 602181.3 371784.4 375295.7 504055.7 601893.6 1449859.9 564159.9 774855 806781.2 955149.1 699559.7 605993.5 429103.8 642797.5 653808.7 961103.4 875579.2 902453.7 811331.5 780639.1 890914.3 711502.6 778574.8 705944.2 1014663.7 769413.5 1036525.6 818512 1460917.4 1308762.1 546300.4 701895.5 1038563.5 846352.3 0 1105849.2 906667.6 1038996.3 473838.8 0 472572.9 674526.7 0 568019 559183.3 599956.9 585665.9 656077.2 1084615.2 603995.9 777744.4 482183.5 616490 505154.8 735160.3 752897.6 673714 761079.3 624608.6 791423.2 548588.8 449943.4 520419.3 825807.4 1583129.4 1100968.5 789588.3 0 906885 691831.6 829770 877617.7 743457.1 635076.9 847031.8 738960.8 1796303.2 995955.5 822216.7 886086.2 937357.7 729699.6 504797.3 589361.7 719980.9 873834.2 359.0832_194.1 C03089;C14623;C20517 5-Methylthio-D-ribose;S-Methyl-5-thio-D-ribose;6-(Ethylthio)purine;6-Ethylmercaptopurine;Mycocyclosin 2M-H;2M-H;M+Cl Multiple InChIKey=OLVVOVIFTBSBBH-KVTDHHQDSA-N;NA;NA 359.0832 194.1 4;4;4 359.1207_37.9 5995051.7 476685.7 1901872.2 4562173.6 3216863.9 9628967.5 9512070.8 7645308.9 2349924.6 4589753.5 7572088.5 6963139 3764835.4 3708109.9 5840995 3873505.2 3331712.5 1847090.8 2092381.9 2411222.7 1785790.9 4011022 10114160.3 5491583.5 6280089 4883740.7 4359445.3 6806041.9 3080343.9 1584503.4 4082181 3687746.8 2180227.1 4823785.8 2564440.4 4851792.5 1128303.1 4966262.9 5700901.2 824261.1 3038619.8 2866223.1 1316623 2962565 7401618.8 12854031.4 2429202 7681439.3 4632038.3 4805968.9 1104987.2 210871.9 2774969.2 2034210.7 4555406.7 5823220.9 4730603.4 2088093 8309440.2 6270502.3 3069515.4 6095298.5 9656170.2 10797214.6 6061410.2 3225235 5206605.4 8917920.8 5003778.2 76148.5 3901835.4 5029557.4 1813866.9 1249438.8 3187027.8 3171797.2 3466977.6 5418889.1 3051568.5 2838058.1 4687650.4 9637148.7 896412.9 7052380.1 6933892.5 7467998.7 4678295 4521874.3 2881247.4 3947539.9 10025389.3 1389469.2 6568030.6 3747660.2 2158421.3 5059887.7 2319722.3 2350604.9 2424751.2 636216.4 483207.9 4770222.6 2948736.3 8224731 3851490.3 6390495.5 2857993.2 699017.4 4660119.7 2962954.3 5660730.9 3422679.1 1186266.4 3753070.8 5391740.7 5643059.2 3036837.8 8301521.5 5044832.4 4089796 6036688.5 2753173.6 2907130.6 2484144.7 4088017.9 1272210.6 255552.2 4412304.6 12349088.6 5910634.9 6571687.2 1149026.5 986365.1 963351.6 3712723.6 7879357 7520283.5 0 7967425.9 3221189.9 6573710.8 8181128.5 6215250.7 3424068.8 3399284 7780651.9 2779285.4 6252392.4 563431.1 915665.5 2815169.1 2611742.6 6637976.3 5992045.6 10969063.9 6330436.9 1780858.3 9205873.1 3840335.5 786308.4 1352896.3 1886846.6 4436175.2 1737283 3642942.6 2089935.9 171365.4 6388350.8 6149246.9 8419107.5 8295153.2 4461339.6 4367689.6 3790414.3 3807548.6 4852269 4240216.2 6400633.6 4523747 5327225.4 711869 2354611.8 7655387 3340639.5 8724631.4 2737505.9 8019817.3 4114100.1 7538246.9 1356755.6 2982994 4288592.5 3113690.2 5233071 2882429 10052735.9 3326346.5 4169068.6 649407.4 374810.3 2576660.8 1074785.2 7740344.9 11788533.1 6568353.6 9794582.8 9899297.2 5357867.5 7327784.2 2704790.9 2585911.5 4829813.9 1977472.1 5759304.4 2860461.1 6933178.2 3871503.5 4762228.3 2135993.7 6527265 3634462.6 4152601.6 3390122.5 2288050 8403768.7 3703250.2 4382768.4 6715381 9034051.7 4374251.7 2756858.9 2653840.9 5317619 6104873.5 0 2680553.1 1417547.3 7523075.5 3668558.4 2562365.5 3551801.2 2598909.4 3053261.3 497822.6 2769967.1 520287.5 3884929 359.1207_37.9 C07184 Valacyclovir;Valacyclovir hydrochloride;BW 256U87 M-H Unique InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N 359.1207 37.9 3 359.145_183.7 0 0 0 0 0 254091.8 0 0 0 459575.3 0 121172.6 0 0 162458.2 114172.1 77922.3 108996.9 0 199309.9 369431.7 131112.8 0 0 143772.6 0 0 0 162331.7 231342.4 0 0 253138.5 119556.1 0 125486.5 167514.9 79488.8 0 92312.5 0 195286.2 447321.8 158855.3 165660.5 0 191015.3 64678.4 0 0 0 0 0 0 154434.6 0 80892.3 123886.8 0 0 121953.9 292199 0 0 0 377749.8 0 0 61988.8 155503.3 158114.9 277250 0 243925.3 0 0 0 0 81155.7 125839.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150618 0 323555.6 0 0 0 0 201342.1 271217.9 0 252937.3 0 47334.9 24732.6 167785.5 155131.2 0 0 326320.7 0 130601.2 0 275928.2 0 0 0 0 212287.1 0 184431.3 67168.9 256284.4 58485.9 0 0 0 0 222857.6 355479.6 0 0 350874.6 0 273238.2 0 85931.9 117068.8 109871.2 0 0 323073.6 0 0 0 0 4717.2 291604.7 98375.7 0 0 0 0 65101.4 0 0 204197.4 0 0 0 218124.5 0 154073.4 307936.9 0 0 0 0 0 0 214742.8 0 0 161123.6 0 192709.5 0 323862.6 0 0 195439.8 0 0 0 163920.3 0 95077.2 0 0 252435.4 67825.8 221851.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106410.1 0 483335.7 0 0 0 175052.6 107211.1 0 220719.4 177002.9 0 129745.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144554.8 0 159516.4 73127.5 0 0 359.145_183.7 C13676;C17302 LY395153;AL-294;Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate M-H;M-H Multiple NA;NA 359.145 183.7 3;3 359.1477_78.4 0 2617604.3 4847892.6 5170404.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5761149.8 5702362.6 0 0 0 0 0 0 0 0 0 706545.1 0 0 0 0 652310.9 745530.1 1041331.2 0 0 918824.6 0 5951888.1 5662597.9 2781197.9 2044844.6 4971957.5 5264269.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6164988.9 5886013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356461.9 0 0 0 0 0 5267356.9 5954195.2 2599298.5 2576957.1 5820810.5 5674973.8 0 0 0 0 0 0 448293.6 0 0 0 0 0 0 0 0 0 0 0 0 0 5399072.7 0 381851.5 0 0 0 0 0 881878 0 0 0 0 0 0 0 0 0 0 0 0 365423 0 6523600.4 6575829 3046771.7 2532235.8 5396226.7 4738847 0 0 0 0 0 0 0 0 0 0 0 0 918441.1 0 450360 0 0 0 0 0 0 5618510.1 4878050.5 0 0 0 0 0 0 0 0 314394 0 0 0 0 0 300061.7 0 0 0 0 0 0 7149209.8 6953098.8 2515260.8 1434956.8 4821917.8 4592181.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5594496.5 5038475.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5723046 5327619.8 1485964.1 0 359.1477_78.4 C09204;C09449;C09452;C09513;C09514;C10646;C14289;C20454 Triptolide;Euponin;Fastigilin C;Molephantinin;Multigilin;Lariciresinol;()-Lariciresinol;Dibenzo-18-crown-6;(-)-Lariciresinol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 359.1477 78.4 3;3;3;3;3;3;3;3 359.1864_109.7 0 0 50801.9 107940.3 0 249154 0 0 181563.2 0 425765.6 86629.3 0 100800.6 0 0 0 0 435366.4 0 0 28283.7 0 0 0 186093.5 489489 570014.2 94744.8 377428.1 243682.3 0 160712.8 0 0 11417.8 93503.2 71436.3 0 0 0 102881.4 0 0 0 617671.9 0 49954.8 222346.1 0 0 0 101225.8 35531.6 0 0 255321.6 228466.4 0 83589.4 0 49145.2 0 0 0 0 0 0 0 0 82840.1 0 0 0 160761.7 68735 0 189196.1 0 0 913011.9 0 0 0 0 0 0 0 109850.2 0 0 986768.6 111568.1 0 181094.5 0 89308.8 42967.1 26143.9 71200.8 0 46646.4 384566.9 0 1094868.4 617371.4 0 52573.8 0 333772 0 0 22364.9 0 40968.6 51527.3 66865.1 125775.1 0 0 0 0 97488.6 0 0 0 0 0 0 242234.2 0 124299.6 106762.2 305288.6 0 60111.1 24309.8 0 0 0 0 0 82357.8 0 148882.7 0 319153.2 251452.4 286394 0 0 0 0 50191 0 1524729.4 89464.1 0 171628.7 102730.6 268606.2 76888.1 68583.8 223751 344638.4 366158.9 0 0 75565 0 178184.4 0 148811.2 51135.1 137386.5 69527.6 34408.4 0 298550.3 0 307062.9 116374.3 0 0 0 0 0 0 216698.3 141832.8 0 0 0 0 42865.1 0 223893.3 38535.2 0 0 157059 89521.9 0 0 0 0 0 0 0 117702.1 0 0 0 0 0 0 0 0 0 0 0 0 135442 0 0 0 89972.8 126547.5 0 0 67033.1 0 1067173.3 0 0 0 68372.6 0 102195 0 0 0 0 0 338022 17135.8 0 359.1864_109.7 C00762;C01780;C07369;C09846;C10723;C18039 Cortisone;17alpha21-Dihydroxy-4-pregnene-31120-trione;Kendalls compound E;Reichsteins substance Fa;Aldosterone;11beta21-Dihydroxy-320-dioxo-4-pregnen-18-al;Prednisolone;Cinerin II;Tricyclodehydroisohumulone;Aldosterone hemiacetal;11beta18-Epoxy-1821-dihydroxypregn-4-ene-320-dione M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA 359.1864 109.7 3;3;3;3;3;3 359.2205_213.7 518465.2 0 88659.6 0 185596.7 2441734 306218 338697 889288.7 1363544.4 3058182.6 834713.5 542382.1 314040 1283687.5 560115.1 514765.8 497532.2 308565.9 235047.6 2264973.6 1044252.7 325105.5 2926581.1 368491.5 0 297487.4 206117.8 874299.5 2840252.8 631687.2 397920.8 3239899.3 1135237.5 0 1820647 1107600.9 896972.1 407216 544163 95435.2 840907.7 1136154.8 0 867793.9 589987.2 0 575844.2 410451.7 377980.2 217022.3 0 361299.2 136076.2 508325.9 535719 1657149.4 1990766.9 922479.8 1053517.5 458392 0 289354.9 414693.8 2124770.1 1175941.5 323859.9 0 1168484.4 1000427.4 881143.3 1071321.5 167049.9 1339492.3 614968.7 0 0 474715.4 1133731.8 681047.2 2199246.2 0 0 371310.1 363217.6 184047.8 730899 0 938412.8 0 0 4570971.3 0 406368.3 0 904733.2 1056597.3 436853 167330.5 64610.4 0 310192.8 440937.7 0 2394171.1 1220021.7 0 770299.3 1124967.8 2923397.1 384221.8 190078.1 570349.3 0 2939534.9 0 1902883.1 0 0 700080.9 0 0 688957.4 0 1305843.8 0 0 0 247930.9 186835.4 143087.3 945217.6 691089.1 1168076.2 437190.6 272135.1 0 0 381867.7 858706.4 0 0 0 0 888336 824092.6 0 0 300096.8 233581.2 198748.7 0 0 0 0 0 1480007.4 0 0 979080.3 0 0 0 1603299.6 2872355.5 914913.6 1547952.1 2163369.6 952476.3 386633 626830.7 0 0 0 0 494386.2 1326885.5 0 0 0 360022 0 416897.6 0 1089429.3 0 0 0 0 645363.8 0 0 697744.8 0 466580.4 0 269342.9 0 462154.3 0 0 0 0 1249570.6 0 0 696474.8 721404.4 0 1043089.1 0 1192253.8 0 0 660864.4 0 3986545.7 1024473.1 0 645305.4 0 348267.5 173546.5 0 870341.1 0 1140658.3 0 843312.3 0 1026562.5 0 0 40399.4 0 834697.4 0 0 714067.6 711002.9 928904.2 0 0 0 259739 0 0 359.2205_213.7 C14939;C15314;C15450;C20406 11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione;6alpha-Methyl-11beta17alpha-dihydroxyprogesterone;11beta17beta-Dihydroxyandrost-4-en-3-one 17-propionate;11beta-Hydroxytestosterone 17-propionate;S 1033;(5Z9alpha11alpha13E)-911-Dihydroxyprosta-513-dien-1-oic acid monosodium salt;Cannabigerolate;CBGA M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 359.2205 213.7 3;3;3;3 359.2436_201.3 2615954.9 1831892.8 1384267.6 2253790.9 1640539.3 1824913.5 1999196.6 1778544.7 1824980.7 1027875.6 2058752.3 753823.2 976819.6 1060582.5 1718212.6 860293.6 1297898.4 1937670.2 1413424.7 0 1407706.6 1720507.2 1488522.9 1301314.1 1174942.5 1768396.3 1789727.6 2229417.3 2911300.5 1015115.3 903839.5 1798248.5 1583532.3 1424600.4 1044317.8 715671.7 972414.8 1739704.6 2124714.6 1713584.7 1125840.7 1693591.8 1370794.5 0 510801.8 1326992.5 0 1650731.5 1109385.4 1734625.9 746773.2 1474542.8 1829211.5 1297767.3 1568438.9 2405872.4 1362547.2 1327103.2 2082918.3 1689074.3 1348146.5 1398515.7 1552987.5 1660221.2 1554940.5 2348059.8 523739.6 2065975.8 1969052.3 1054374 2212953.3 2532157.1 1023255.9 937535.8 1201402 1615169.9 1585497.3 1149924.8 1560741.3 0 541658.1 0 0 1208986.7 0 909313.5 805972.5 1178688.1 1967713.7 0 1997246.3 466715.9 1432278.8 1087702.6 0 1760184.8 2331181.4 1555264.9 1503387.1 917982.8 1047610.7 1842472.9 1664613.8 0 1709125 1509340.1 0 1079819.5 0 1631729.4 1225274.1 0 0 0 1535394 0 1824882.4 1714140 0 464052.1 1626520.4 1644130.5 1354685.5 1960207 1457377.4 1939214.5 124978 0 1424622.4 1091964.8 1674779.3 1375119.8 1020908.5 2388295.5 1963718.6 1688141.9 957622.5 1269880.3 1801040.9 1920692.6 637189.4 862359.6 981465.7 1440214.9 1677873.8 2458405.3 1965168.6 1985315.9 1436229.3 1223361.5 1602663.5 1687430.3 1993319 1266441.4 1729705.1 0 1008183.6 0 1136697.6 2016237.2 2260461.6 941213.9 1655694.1 925433.9 1544384 1308330.4 1266218.7 1992302.1 2812683.3 1783794.1 1809523.6 435833.7 1400585 1752137.9 1846602.5 1236949.1 2029818 0 0 0 1951546.3 933431.9 1795795.1 0 1217549.8 0 1000446.3 1127336.4 528744.5 1709177.8 2018674.7 0 1482476 818874.2 1030196.7 947012.5 2191798.8 1879262.2 1261837 1459947.6 1782775.9 1830547.8 312668.3 1657685.4 1408379.9 0 1028152.5 1813524.2 509992 1226923 1274168.9 1226084 740070.2 1785098.4 1916937.5 874522.3 2026876.7 0 2273473.2 856676.6 0 1082863.5 1765212.9 1649959.8 1090408.1 2076576.9 1348536.8 1948585.1 1165229.4 537794.3 1068118.1 2177595.6 1804939.9 1378179.4 1780860.9 2212573.7 941784.9 1621919 1429882.1 1986235.5 2133180.8 1484197.4 0 1717924.4 1697215.1 1372434 2154314.3 359.2436_201.3 C11120 Rilmenidine;Oxaminozoline 2M-H Unique NA 359.2436 201.3 4 359.2801_264.6 1567648.1 1301271 371413.5 649882.2 1384121.4 941688.4 2358482.2 2824016.4 1332069.9 2053782.1 555069.8 1231411.1 1036180.3 1030479.7 2366629.3 1286091.8 1462778.1 962469.7 951936.3 0 866502.4 454994.7 2992932.9 1033240.8 1442657.3 407400.4 1413632.4 1171290.8 1211871.6 2505108.1 1261537.5 1725357.4 820754.2 1433988 1512989.7 588860.3 0 1101343.6 2445128 3384246.8 1779833.4 1183243.2 1943330.7 1850108.1 2611790.5 1050226.3 0 1865057 928426.5 998111.9 562754.4 889522.8 1308643.4 1176632.9 673495.7 3384675.4 644163.3 827519.6 2148227.6 735328.4 1405233.1 474518.8 2027741.1 1064775.9 1394051.8 1294305.9 1014335.5 1196576.8 1267856.3 1736242.1 0 2820114.5 793281.1 638950.9 1110097.2 1138661.2 3501970.5 900034.8 990664.3 0 0 0 0 1496000.4 1763687.5 2154986.4 1110401.3 0 0 0 1908077.4 878287.2 955288.8 2149709.1 0 0 1989461.1 0 1008158.8 861594.2 838561.9 1092395.7 1106468.4 1521770.4 0 2214662.3 1069238 1702682 0 2111105.9 1719381.9 0 1588184.6 0 0 1237514.3 775211.7 1331962.2 1503724.1 0 1441913.6 1173440.4 944960.7 444979.4 867519.4 0 595163.7 0 1188544.3 1068682.9 889027.1 0 1357972.2 3906573.9 1026439.1 0 0 1026732.3 1144846.1 787929.7 2879081.2 1178840.4 1482280.2 2861699.7 1399457.6 2452499.8 0 1101361.2 710001.5 969371 838927.4 0 925369 713205.8 1193226.5 0 705264.7 0 945766.8 2164189.6 1383081.1 0 0 3594670.1 1157481.3 1912937 813621.1 1928424.9 1069044.2 887393.3 961322.1 1223452.9 1236668 843975.1 704766.5 2072229 644967.7 2111540.7 3582039.5 1405953.2 1363644.8 1878031.7 1734946.3 0 1097379 0 3059467.6 853260.8 1660728.6 1127257.7 1153105.8 0 1416452.1 1076499.3 2061357 1138629.9 0 1134997 784394 715117.3 815505.6 898554.1 0 2016164.1 1330814.8 0 1186001.2 1669911.9 1626367.5 0 0 0 916601.2 2244838.4 1140345.3 1117633.7 1761880.7 932119.6 1319040.1 1830617.5 0 594777.3 0 575164.6 0 1301690.6 1429821.7 1291418.1 2426803.6 606746.6 2165357.6 789321 1502699.3 3155964.2 1198897.2 548662.8 1300119.6 2310425.9 0 1450136 1702334.9 3159971.4 0 377682.2 0 542135.5 1803993.6 359.2801_264.6 - - - - - 359.2801 264.6 4 359.296_286.3 8650688.2 8152659.7 9191595.9 8858110.2 9235290.4 5097023.6 4160768.2 7693111.2 6186531.5 9118833.7 16963494.7 6105208.6 6727776.3 5965172.3 6168745.1 8500041.2 9923760.8 10871529.5 6861682.8 13056436.9 7405766.8 5664694.1 3775772.7 9362829.6 7110336.2 9212014.1 8756688.7 4618240.8 6633086.1 15767904.7 11114316.4 7883512.9 6183479.9 6368827.1 7135974.4 5510488.5 11791579.3 6696176.8 4841389.4 11518298.4 2494551.2 8035108.5 8058184.7 10724158.2 8268803.9 5771145.6 9919806.7 5078992.3 8494884.1 8321940.6 10728899.2 10376980 10437951.2 10468653.2 9589145.7 13386641.2 11672938.8 9444744.2 6132511 4733563.3 7215180.2 7365258.2 11983401.5 8687379.2 6734629.9 13087698.5 4714780.8 7914900.2 6700828.2 7422216.2 6651078.1 8047705.2 4253897.5 5957997.8 10871829.9 9657348.2 4308968.7 4551033 7147620.7 7379656 6037023 4677975.5 10271375.6 12036356.7 5486807.4 3943014.8 6517431.7 8671596 5278633.7 6052715.3 5695268.6 5770416.1 5225699.3 5455619.7 15163339.7 5753469.7 10934337.7 8918720.8 9082370.5 10099285.9 9287391.4 8633618.8 8411493.8 5739080.6 9054213.6 6738472.7 12948371.2 9095376.9 9095546.5 10511423.3 9268510.4 8917036.8 12655612.4 4575007.2 12638028.1 4882770.8 9772294.7 8709242.1 9797359.3 5094985.2 3800080.4 10290671.8 6492964.6 8205870.1 7659120.3 14322208.3 6216931.9 5180226.8 9635113 7131669.7 4618915.3 10157904.5 8897903.2 10130217.2 4504601.6 8819937 11263564.3 2941971.9 5065207.6 10164869.4 7844160.6 7122732.2 4396608.8 3891546.9 10064002.9 9813350.7 8089448.1 8072996.1 6929004.1 7699716.4 7558216 7698535.8 4498164.5 4207300.6 8354529.9 8281327.9 6160004.4 9539583 8180653.1 6606257.4 5470102.5 5810716.3 5396726.9 10621336.5 9015173.1 11218256.8 5519096 13336597 3901530.5 4416755.1 8376115 3423223.9 5858559.6 9640035.9 8941200.7 8440755.3 6464188.8 5725712.5 13987988 5941788.1 3302821.3 6397844.2 11578896.9 12050624.4 10456690.6 7290466.4 10724703.4 5500249.2 9175898.4 11127797.8 3926322.2 7070536.4 8371065.5 11929346.7 10056717.3 4999285.4 11853597.3 11119207.6 9410086.7 8606886.6 9159975.2 9443930.6 8900146 13102940.1 5166861.7 8196765.7 8159487.8 6106674.8 6457830.2 3528544.7 4607747.3 4883149.3 5548934.9 8401702.2 5934574.4 5762408.1 10218677.2 9565067.7 4706882.6 5212109.8 15493328.4 8252172 8741091.1 9582197.6 12390650.1 8832375.5 8202278.3 5279023.9 10464948.5 6510466.6 10064187.5 7234978.4 5973463.9 11584600.6 4083708.2 6099661.4 3606772.4 12976245.7 5027069.4 6668903.9 4520193.7 10551416.1 10968814.3 8838552.9 8910966.9 9629039.3 6928181.1 359.296_286.3 C19642 5beta-Cholanic acid;Ursocholanic acid M-H Unique NA 359.296 286.3 2 359.4606_19.7 439992.2 404963.9 444478.5 438416 432967.1 462878.3 455506.6 522783.8 475217.1 457091.1 446940.4 506666.9 1687193.1 470812.1 1609856.2 531145.4 532394.3 534083.9 476375 484963.7 629390.4 437791.7 2907349.5 484865.4 550143 466410.6 419757 416107.2 474177.7 498228.8 455344.7 473051.3 580013.6 496564.8 512961 1897532.6 1720036.6 511801.2 468692.2 493770.7 1652403 468578.8 1867914.2 424764.4 404815.8 436929 440175 441799.4 478578.3 464356.7 345894.9 0 0 0 479376 2391034.1 520095.2 678108.7 485729.3 575711.3 740266 541521.6 445731.2 555761.8 490995.1 561009.1 496983.9 595864 731358 474924.4 501481.6 532636.9 505297.6 458917.2 0 0 577853.9 642281.4 579232.3 497937.2 1030846.9 590114.2 472854.4 638301 498997.2 536664.8 618095.9 435951.8 499101.2 488782.8 459130.3 499417.8 435117.2 467272.1 535375.1 385945.7 506202.3 1837931.1 2369195.2 0 0 1050110.4 848136.4 2121059.8 518619 439921 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0 0 0 0 0 0 0 276423.2 681938.4 0 0 0 1445717.7 0 0 42848.3 107088.4 0 0 118778.8 0 125117.8 0 0 61223.4 304093.6 0 80238.3 2677035.4 1484427.3 0 0 578759.9 0 0 0 368846.3 360.083_194.1 C08568 Vulgaxanthin-I M+Na-2H Unique InChIKey=PDBJJFJKNSKTSW-SIABEIIVNA-N 360.083 194.1 4 360.2167_234.5 473080 39443.2 303218 401908.2 884800.7 987924 318916.1 114757.9 477880 2363374.6 1064628.9 439060.7 1091913.3 553524.7 673117.9 874106.1 1012989.8 1643932.3 1004462.7 1639864.2 2130038.2 1160204.2 303012.8 734289.1 1282420 590353.5 467344.2 674140.4 998113.1 957117.7 1369203.7 603526.3 1200805.1 1685763.7 573186.9 984673.1 997982.7 1238170.8 14089.9 1572699.8 0 283214.7 287731.4 454823 314087.7 0 540957.6 37121.8 685059.7 108819.9 0 315723 439897.8 453373.2 381789.9 822145.5 880830.2 948010.9 565341.2 755185.7 661293.9 558512.3 267111.3 913182.6 985897.7 1263181.7 0 446013.9 685567.1 865783.7 916487.2 918110.1 513267.1 749098 378039.8 356494.9 477529.2 379142.1 464254.5 972003.9 761655.3 394234.5 513921.2 425868.7 419306.3 1004459 612833.4 322997.8 604073 691606.6 308550.6 605369.3 758320.6 477436.4 392849.4 469049.3 3700962.8 0 1116228.4 2349723.9 0 656359.7 691396.9 771733.1 1830109.1 391852 323489.1 430171.3 995781.5 601894 547184.5 849529.9 173861.9 343217.6 617487.8 298139.3 319173.7 780865.6 412457.1 344659 0 1289311.1 1000321.4 2334824.9 459401.5 0 2611523.1 1005049.2 536982 322931.9 0 667719.2 1251133.8 328606.7 277017.7 644401.5 279096.8 0 510683.1 717559.7 162661 0 0 0 461399.5 0 0 2191003.9 0 0 1405379.2 0 0 1055920.2 0 57388.4 1201215.2 435665.1 194192.7 188029.8 1263944 1413805.1 1403398.1 239624.2 0 0 289568.3 134482.6 0 1586175.7 206969.5 0 829424.2 0 0 0 334291.2 1026867.9 0 0 0 0 285497.7 1874222 1652867.3 933650.3 0 0 0 151666.3 0 0 73524.4 0 0 0 0 0 0 0 1199669.3 0 1818221 232938.1 0 0 832372.3 174138 685892.7 378817 0 438281.9 0 143689.8 621899.4 301544.1 0 264052.5 0 276836.7 0 1704959.6 0 0 0 1353307.1 1340687.2 982244.9 403520.3 168971.1 1312922.1 444445.1 0 0 0 2406882.1 0 0 286388.5 950124.6 0 307682.5 0 0 0 0 0 360.2167_234.5 C03427;C04146;C17437 Prephytoene diphosphate;all-trans-Octaprenyl diphosphate;Farnesylfarnesylgeraniol;di-transpoly-cis-Octaprenyl diphosphate;ditranspentacis-Octaprenyl diphosphate M-2H;M-2H;M-2H Multiple InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N;InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N;NA 360.2167 234.5 4;4;4 360.222_155 107636.9 3967501.9 3624684.5 3676613.1 389445.9 133870.4 268910.9 132272.5 127146.6 305091.1 6450242.2 79965.1 152048.5 145571.8 803559.2 165695 161090.3 482866.2 1637938.5 353474.8 175635.9 230409.8 242145.5 3062906.2 118429.1 3892749.8 3838307.1 661539.3 165166.8 7687560.6 216721.8 119723.2 2747969.2 147751.8 305240.8 3101157.3 1781555.3 131866.7 229759.5 271462.4 34610.7 95909.6 660135.8 410104.5 339256.1 241806.5 192126.2 187108.5 3764085.6 3505919.9 5267343.6 6364885.3 4913125.9 5178564 254275.9 502326.3 404840 364781.8 519895.6 199821.2 235379.6 2563581.2 470620.7 249088.5 290932.4 553719.7 187063 433589.9 486525.1 449427.8 1378039.7 625244.7 212668.3 281621.8 4938352.1 5248573.4 451003.4 219657.2 557833.3 323341.8 2741565.6 313687.5 213836.1 342457.2 404183.6 204723.1 387034.2 238357.2 242956.7 374648 283878.9 3255541.1 205667.8 311396.5 396722.4 716823 724721.2 5726875.5 4916185.2 0 5482845.2 4164495.4 4377749.8 217205.4 247713.9 148397.7 456865 293828.3 389061.9 229420.8 247568.1 72562.6 242376.3 153300 3535134.4 122841 4457258.7 4420014.8 414685.2 47956.6 29289.3 5321861.9 779337.8 4290928 355693 312969.5 256743.1 559514.8 2276193.6 209605.9 279050 1240861.6 246049.4 74996.1 251958.9 655166.7 379185.6 0 59521 508840 78177.3 215844.9 70351.4 79107.9 93759.4 269414.8 4647739.1 4851196.3 5188298.2 3066826.4 5212879.7 4475074 272000 3045877 589512.5 128283.6 229967.6 419531.2 325287.6 260601.6 225625.8 314880.5 1810720.6 444328.9 4066310.5 415879.2 328296.9 453353.9 1855703.3 275126.5 375936.3 223537.1 206788.7 5184189.7 4665313.6 2844535.5 2620642.2 280002.2 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0 0 0 0 0 0 0 2376379.8 0 0 0 0 0 4619148 4238038.5 5050836.6 5253348.9 4130364.5 3948130 0 0 0 0 0 0 0 0 0 0 0 3508497.9 0 4069279.8 5292872.9 0 0 0 4461233.3 0 4778156.4 0 0 0 0 2104801.7 0 0 612076.4 0 0 0 1263458 0 0 0 0 0 0 0 0 0 0 5123042.6 5003653.3 5134343 5096212.6 4551116.4 4121027.5 0 2622003.3 0 0 0 0 0 0 0 0 1117218.2 0 3946944.6 0 0 0 1855119.8 0 0 0 0 4703769 4285827.3 2717466.7 1511487.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5846308.4 5742389.8 5433912.8 4955612.6 4134202.1 4175877.1 0 0 0 0 0 0 0 210233.1 0 0 0 0 0 0 0 0 0 0 0 0 3918530.7 3930926.4 0 0 4236283.7 0 0 0 0 0 0 0 0 0 0 0 2730330.3 0 0 0 0 4276771.5 4137140.3 5769482.7 0 360.2263_108.4 - - - - - 360.2263 108.4 4 360.2393_103.5 2774447.9 1064602.5 2449661.3 2450294.1 2990744.8 12874820.9 2402486.7 1643857.7 5477758.3 8767238.6 2234101.9 3114094.9 2063820.8 1323729.8 2325992.7 2081978.9 2367880 5103700.1 11063471.7 2821973.8 3659427.9 7737481.2 2188136.5 2844161.4 3784041 2659116.9 2666972 7408733.4 9259514 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2683649.3 3389210.4 3667558.6 2720970.5 0 0 0 0 831061.5 0 0 3327418.8 1990959.1 0 3660180.5 3276393.5 1787709.3 3512641.5 3926066.1 3418723.5 3716437.1 1807909.8 3551652.1 0 4115979.1 4817999 4431031.9 3301142.5 2908133 2669578.3 0 3974158.2 2432680.8 2365228.9 1676092.6 3498966.1 3684440.3 3265160.4 0 2043573.6 2406110.9 2418255.9 1822553.2 0 0 1815270.2 3126002.5 3172022.1 1871343.7 0 2800028.8 0 2204729.7 0 1788275.9 0 0 0 0 2620478.7 0 2821850.3 1921486.2 1604936.9 3052368.9 1138480.8 2700853.6 2233876.3 1566597.2 2578852.1 1501269 0 0 2929420.3 3426918.7 4583376.1 2424171.9 2819063.8 1591453.6 4304166.7 0 0 3812459.5 3322012.9 2584755.1 4074448 2224760.2 0 4616566.2 0 1647559.7 2782726.6 0 3944525.3 0 0 2077052 2712076.9 2868007.5 2826880 0 3089210.5 2922562 0 0 0 0 0 0 0 4023939 0 1689035.1 0 2173817.4 3564828.3 3230392.6 0 3588418.7 0 574773.7 1738015.9 2636192.5 0 3879085.3 3158401.4 1656349.6 2953431.8 0 0 0 3901337.3 3033256.4 3752934.9 0 3920951.2 2672924.6 0 0 1893330.4 4932811 0 2586394.5 0 0 2642782.9 2871000.8 2945912.5 2666936.7 1825027 0 0 0 887869.4 360.8378_25.8 - - - - - 360.8378 25.8 4 360.8692_53 413946.6 0 0 517435.4 766718.2 1549059.5 846765.7 366292.9 1334922.5 435762.7 0 635276.7 823240.6 653146.5 238958.1 687639.3 396941.5 1120525.7 421839.8 393551.6 742678.6 0 813188 922545.9 414799.4 0 536045.6 1271655.8 994800.1 529957.6 555800.6 0 263912 198120.7 1662516.4 70552.9 822435.6 981580.2 674689.1 0 2344350.1 185393.9 21304.6 570045.3 297018.6 4169982.3 557411.3 129702 211495.8 9762943.7 0 0 337958.1 0 433056.6 4313602.1 259328.1 0 1076747.6 625818.3 1126342.5 148451.9 232555 690817.4 554080.1 532966.1 69339.4 541043 4169472.4 709686.9 0 587943.9 58259.8 0 211118 9954980.6 598176.5 22160.3 1503702.6 995132.5 150527.7 495821.9 136783.7 379956.8 478564.8 160536 2039109.9 493887.9 631145.8 737901.6 0 0 862816.2 0 172814.3 0 4178599.9 0 472989.9 277970.5 660502.6 491223.1 0 920489.4 910718.3 202320.5 601919.1 4064819.7 1729634.6 907284.1 2061533.5 782049.5 209743.5 554627 1140236.6 886347.7 784713.7 453316.6 732142.3 1043637.8 65567.1 3155821.9 810137 434684.2 291557.1 0 3785080.7 620307 192410.7 1029703.8 566401.5 0 0 1954322.1 0 0 1251337.3 0 0 0 768860.8 142242.1 0 483268.3 1261262.1 1118374.4 0 1337134.3 751708.8 336100.5 4461132.1 4044146.9 0 297846.6 0 188707.1 176584.7 586125.5 0 438726.4 61089.6 815727.3 63789 229273 163591.9 232391.5 0 289604.9 0 0 158921.6 74023.9 0 7180140 359036.9 1476527.7 0 1972988.2 0 495067.1 295494.9 145014 276252 142129.1 0 264586.2 264118.1 245781.6 107709.3 1197917.1 59168.3 253601.5 0 2099153.6 180368.2 52116 8232103.7 124296.7 344874.4 405474.5 190764 0 1081461 345955 469352.4 0 387929.4 546223.4 0 0 477514.4 281104.8 464976.4 147548.8 522405.8 0 355058.5 220068.9 1128433.4 388622.6 240884.3 324405.5 0 1708407.4 0 0 0 214909.4 0 1332385.2 201421.9 0 261959.2 290220.8 0 246968.8 485936.2 421217.1 0 358864.1 1170624.8 0 0 8622925.6 7438814.5 529051.8 394589.5 360.8692_53 C07552;C18961 Aldrin;Isodrin M-H;M-H Multiple NA;NA 360.8692 53 3;3 360.8797_144.1 297229.9 0 0 0 0 0 0 95368.1 0 0 0 118496.6 79896.6 165202.2 192414 0 0 0 0 0 0 0 0 0 0 0 0 126874.6 0 0 0 0 0 0 0 0 195480.8 0 94795.6 0 0 0 0 0 0 0 0 240087.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197296.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263181.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154148.3 0 0 0 0 0 0 0 0 0 0 0 0 150330.9 0 0 0 0 0 0 0 190401.1 64103.2 0 0 0 212357.9 0 160897 133712.8 251699 0 0 0 0 0 0 0 196024.6 0 50764.5 161069.7 0 0 0 0 0 0 0 0 129170.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271334.2 0 196151.2 114143.8 0 0 0 93001.5 0 0 0 188923.2 0 0 0 258885.1 0 0 0 0 0 0 0 0 190860.5 0 175844.6 0 0 0 110659.4 0 0 0 170985.7 0 367248.8 119720 227039.4 143487.5 0 148197.4 0 0 0 0 0 0 161532.7 0 0 0 0 0 71648.2 0 0 0 0 0 0 0 0 0 0 0 0 360.8797_144.1 - - - - - 360.8797 144.1 4 360.882_19.3 2640632.2 0 0 0 1565076.9 0 3341594.9 0 0 0 0 0 2391525.1 1658098.9 0 0 0 483767.5 0 0 0 0 2748298.4 2935159.2 3769968.8 0 0 0 897948.6 0 0 1124630.5 0 0 3927822.7 0 2493325.9 3817496.9 3043796.9 3944947.7 0 0 0 0 0 723204 0 2996373.5 0 0 0 0 0 0 1677261.1 0 0 0 0 3156010 0 0 0 1528490.2 455600.2 0 0 0 0 2090066.1 0 4505319.4 0 0 0 0 3142641.9 0 0 0 0 0 0 0 0 0 0 0 2800359.4 0 2501227.1 421588.7 0 0 0 0 0 0 0 0 0 0 0 2062496.4 0 0 2408725.7 2168533 761294.1 671082.5 0 719081 0 0 0 1229555.2 3846216.9 0 2957008.9 0 0 0 0 0 2860159.1 0 686643 0 0 0 0 0 0 768654.7 0 0 3009627.1 1811941.2 0 0 3738970 4728479.4 0 0 3039721.1 2277473.9 0 0 0 0 0 0 0 3226833.6 1550680.1 0 0 0 0 773967.6 0 0 0 2420724.6 4991328.2 1860571.1 0 1762552.1 2964052.7 0 1372412.5 2902824.8 0 0 0 2928014 0 3272911.4 0 0 2683691.9 4175317.4 3278566.2 2820364.8 0 0 0 2682062.6 2256636 0 420881 0 0 0 0 0 0 0 0 0 0 0 0 0 1623401.7 0 3780737.9 2373852.3 0 0 3954485.6 5175470.9 1034520.5 0 2146464.6 0 0 1516146 1321042.1 2804941.7 0 2467032 0 0 0 0 0 2176271.3 0 0 2639055.8 0 2490828.5 1984536.5 4184272.6 0 1337801 983828.9 0 4289846.3 2254306.8 0 0 0 0 994948.6 1545666.3 360.882_19.3 - - - - - 360.882 19.3 4 360.9395_29.4 0 0 529251 0 984285.1 0 1860503.2 0 1206676.9 1475736.5 2100236.5 743692.9 0 1988153.4 2950870.3 2495942.5 1408059.9 1420430.9 2763197.6 1764869.6 2254435.5 1661853.3 2372444.1 2003548 2366468.1 743407.8 901098.6 1050658.8 0 2694176.6 1024022 0 2625684.1 1709847.9 772237.5 1190037.8 2188819.2 1880701.8 1736878.4 1867337 2309464.4 2081185.9 2226223.7 0 1868104.9 0 1756523.2 1188808.6 610363.4 754830.6 0 0 0 0 0 2250446.2 0 0 691650 0 0 0 1345039.3 0 0 2894259 777142.7 0 0 491103.8 2834733.8 1487790.9 1414882.8 1859149.5 0 0 2433821.3 0 0 1580083.9 0 542713 0 1341760.7 1350578.4 0 1663038 1712231.1 1732394.4 2125467.2 0 0 2055705.5 1737760.1 2372670.8 963448.8 1379736.6 0 0 0 0 0 0 0 0 0 0 0 400142.3 0 0 0 0 0 0 0 1524836.5 1958282.8 0 1996653 1821443.5 1518576.7 2414952.6 0 1466448.2 2233646.2 0 3100692 2051949.4 961933.2 1588250 0 1117106.4 0 2030621.9 2169491.6 0 0 1588964.7 825954.4 1159070.7 1721744.4 1605569.6 1966406 0 0 0 0 0 0 0 1622171.9 1736014.4 727406 0 2918586.1 908659.4 1108529 1649139 190809.7 2758471.5 1203418.5 1809153.5 2209082.3 2235355.1 0 2670554.4 1984155.5 1930313.9 1045410.1 1968503.4 2367880 1189637.8 0 0 1897445.4 1735357.8 1020772.1 1030791.6 1413132 2235846.4 1844024.9 1944095 2120222.4 1644297.5 1644924.2 0 2367639.4 0 1048832.1 1777426.5 1542579.2 0 0 1140658.2 2645996.6 0 0 0 0 0 0 0 2063773 0 1997244.7 2060276.6 0 0 0 0 1190354.7 0 1512766.7 0 1131165.8 0 1672248.6 0 2203697.1 2595173.8 346749.7 0 0 0 0 0 1057405 1522542.1 0 0 1074422.9 1867193.9 1511695.3 0 1986348.2 2032650.3 0 1988524.8 0 0 0 1938050.3 0 470227.4 0 3064950.6 360.9395_29.4 - - - - - 360.9395 29.4 4 360.9734_25.4 4590066.6 18736606.9 7906524.7 8217668 10493421.9 9680287.8 8058953.9 11216333.5 6672959.7 7506716.2 4154062.5 5474588.2 10971206.5 3991018.5 4396846.7 6734232.8 7638781.9 11312824.4 5897897.7 8752697.2 6209366.3 6473664.1 7066293.6 5566678 5405630.7 8135670.5 8161975.6 3528883 9012656.2 6148682.1 6747902.2 11735135.6 4657434.8 3462118.7 2454123 4458685.6 6438253.6 3742479.2 7997964.2 11459558.8 5334309.9 5140509.6 5824481.5 7775748.3 3301416.2 5374632.5 8756391.2 8457745.3 9172352.9 8595162.4 20349416.8 21961861.5 9376694.6 8067590.7 6769094.5 5691084.1 7505151.3 7726733.6 7190949.9 9484828.5 8782155.4 3759507.6 6958688.9 7013524.4 7241829.9 2735259.4 8680132.1 5312457.7 7684223.2 6371086 4548551.7 5682192.7 7647429.5 5637102.3 8073373.5 8713719.3 9966578.2 6654276.9 9569075.2 5673744.8 9929308.9 7799342.9 7613663.1 8178712.6 3303578.2 5946460.1 4416869 4795563.4 12246077.5 2546309.6 7594800.6 12689071.3 6643931 3571178 5844226.1 5798474.1 4785685.2 7522318.2 7729982 18363641.8 20073409.3 8233094.7 7577342.9 4571947.5 8630802.8 9466364.9 8336363.5 12758711.8 8283576.5 6445057.4 5928828.6 7807073.8 8157470.4 4040111.7 6233335.5 6289721 6049591.6 5163410.3 9665514.8 4311379.5 7944525.6 4892224.1 7752162.7 8411908.6 7336705.5 12058771.6 4510679.3 4762376.7 5442223.8 6509893.9 5555987.4 6493885.5 6300111.1 7301395 7096009.9 4688034.5 7269040.3 517479 6273585.1 5304710.1 9066368.6 6291668.3 9197573.6 7459417 11501212.2 11231414.1 7539597.3 8113019 18118440 19196038.6 7497658.2 6761742.3 11831063.9 5757509.6 3941755.8 7553595.1 5606441.7 7867791.3 8972781.9 6590980.6 5065645 13466555.3 5080751.8 5675640.7 5961953.5 2972945.9 6679964.4 5721580.1 3974588.5 5642047.8 5167701.9 5408037.4 3903105.3 8298384.6 7375092.7 5387762.5 8405405.3 6903725.8 6486634.6 5910080.8 5063035.7 4670368.1 7072266.4 6755836.4 9034543.8 8284714.5 4985212.1 13196881.7 4539037.2 7688790.3 10733664.8 8122713.1 12608822.6 11593592.5 5974514.3 4167604.8 6338555.9 5238501.3 19009405.9 17987457.4 7333068.7 7256887 10238163.8 7220713.2 2163327.8 4933696.3 5704238.2 5463408.2 5385507 5812274 8730949.3 7464826.5 4562400.1 7159102 4354366 4500746.4 7591319.5 4948366.1 3714287.3 3688948.1 10288961.3 9139432.9 7669220.4 7001181.8 10441797.8 9919376.6 5989521.3 7743251.2 4559350.3 12567639.5 7639740.5 11502858.5 5849230.5 4423145.4 997163 6281460 7777984.8 8660809 7613514.4 5082298.3 5692972.4 6327600.3 11044455.7 7419845.3 7578456.7 19503324.4 11229397.6 360.9734_25.4 C00354;C00665;C01220;C01231;C03693;C03785;C04062;C04063;C04064;C05378 D-Fructose 16-bisphosphate;beta-D-Fructose 26-bisphosphate;D-Fructose 26-bisphosphate;1D-myo-Inositol 14-bisphosphate;D-myo-Inositol 14-bisphosphate;myo-Inositol 14-bisphosphate;Inositol 14-bisphosphate;alpha-D-Glucose 16-bisphosphate;alpha-D-Glucose 16-biphosphate;D-Glucose 16-bisphosphate;D-Mannose 16-bisphosphate;D-Tagatose 16-bisphosphate;D-myo-Inositol 13-bisphosphate;1D-myo-Inositol 13-bisphosphate;myo-Inositol 13-bisphosphate;Inositol 13-bisphosphate;D-myo-Inositol 34-bisphosphate;1D-myo-Inositol 34-bisphosphate;Inositol 34-bisphosphate;D-myo-Inositol 45-bisphosphate;beta-D-Fructose 16-bisphosphate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=RNBGYGVWRKECFJ-ZXXMMSQZSA-N;InChIKey=YXWOAJXNVLXPMU-ZXXMMSQZSA-N;InChIKey=PELZSPZCXGTUMR-RTPHHQFDSA-N;InChIKey=RWHOZGRAXYWRNX-VFUOTHLCSA-N;NA;InChIKey=RNBGYGVWRKECFJ-OEXCPVAWSA-N;InChIKey=PUVHMWJJTITUGO-FICORBCRSA-N;InChIKey=MCKAJXMRULSUKI-CNWJWELYSA-N;NA;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N 360.9734 25.4 4;4;4;4;4;4;4;4;4;4 361.0355_25.6 7074601.4 0 3844551.3 3788226.5 9158659 5822593 8977615.3 10315507.4 4266228.6 3250772.1 10292519.1 9968254.4 11362411.8 7670961 9890977.2 7944576.4 7550759 3650634.2 2543041.6 4472192.8 3753768 9305611.1 9053798.8 6162085.2 4376262.4 4427719.3 4188006.2 9331025 5872511.1 4777194.1 4004318.9 5182805.3 3802289.1 9484318.1 5305720.2 8453044.2 3187969.8 6319326.5 10960511.3 4304156.4 2213479.2 3772652.5 3974342.4 8182270.6 8614460.9 10880123.7 3256763.6 4465462.9 4675610.8 4103533.2 326215.3 1695769.1 4469545.5 4646805.1 4546814 4785791.1 7997700.4 4917134.5 8488784.3 6791676 8349359 8197674.5 8354218.3 10533241.2 11331560.3 6690518.4 5596108.4 16591136.5 7605667.3 5172367.9 8422989.9 4730676 4133385.1 4192951.8 4195073.7 4634537.7 2979789.5 12143353.1 7892917.2 4081157.4 5768301.4 5335501.4 6789304.5 13084823.6 3567471.1 7601508.2 3293569.3 7675476.3 6431385.6 7270151.6 5942580.3 6296491.5 4229511.3 3482132 2957855.6 8010854.9 4538249.9 3410554.1 4557357.6 1636295.2 896608.1 3022552.2 4596851.7 11243679.4 3733349.7 8561689.8 6286277.1 3914311.8 5857861.6 4003942.8 10402714.7 3808869 8859003.2 8275025.1 6233200.2 4822878.4 8173697 11251059.2 5897739.6 8142888.8 9270304 6679447 4881541.1 4625927.7 4896551.3 4392466 4097238 6188312.7 11135960.1 10442536.3 8293997.7 3547869.7 4934991.2 5374567.1 4099831.3 3892937.3 6019638.6 1363952 8366510.6 8771751.4 6378802.6 3688094 8833356.5 10912552.8 9095700.8 8784791.4 4316542.1 4288884.8 1003194.2 0 4890766.7 5320368.6 7921534 11146457 2813048.8 5682958.3 5608660.2 7918405.7 6473330.3 4144517.9 4841768.7 7830937 7938022.3 4208556.3 3003206.9 2785649.8 3568834.4 4417376.9 9098120.9 11984654.8 6746966.7 5052871.9 9271490.2 4909171.2 4957131.2 8046996.6 6493863.2 9117838.6 5281437 4936261 3780217.2 5533625.7 11228786.6 4839655 9139402.3 3691750.9 12690744.3 4321979.1 13599530.4 4168998.5 4707117.1 6110443.1 4164513.7 4897764 3618085.7 10815309.8 3710592.8 3536596.3 1051771.1 0 3979438.3 4362978.4 5752306.9 10272305.7 9872441 8141127.5 2482087.2 10657994.1 12454370.4 5021790.6 5308768.4 8508634 4605557.9 8103030.5 6302747.8 9742200.4 6130537.9 9542943 5271069.1 6018700.7 3840084.1 5985129.3 3509591.8 2635688 6339246.7 6651125.3 8845230.2 10887823.9 11074373.3 4287900.9 5511866.1 2057249.7 6821694.5 7468399.4 903583.9 4843667.8 5894922.7 11251315.4 3969790.1 4261411.9 8293714.4 3084653.9 6928900.1 4259987.2 4033045.6 1054796.6 3519292.8 361.0355_25.6 C02750;C12368;C20575 Sinapoyltartronate;Tetracenomycin D3;Versicolorin B M+Cl;M-H2O-H;M+Na-2H Multiple NA;NA;NA 361.0355 25.6 4;4;4 361.055_249.4 0 0 3645560.6 0 0 0 0 0 0 0 0 0 689823.8 0 0 0 668221.8 0 900679 700568.7 879646.4 903025.5 839859.1 670969.6 810100 448432.3 612477 757342.9 867521.3 1621915 1061707.1 705762.7 626133.4 740919.1 0 0 0 855270.2 846902.1 770545.3 958613.5 850237.6 885106.8 766953.7 778303.1 856398.3 803886.7 744888.9 490988.5 639446.7 531531.7 218608.6 354863.2 2420179 902290.6 813265.9 827417.9 748922.4 1022822.8 847514 788938.7 1032790.5 789006.7 861521.8 564694.5 909982.6 674138.9 0 806776.5 949139 978590 0 936218.8 968077.1 118345.4 366354.4 0 1594303.6 1042323.6 0 1547532 0 979675.2 0 0 538608.9 0 717990.4 0 809694 2721124.4 0 755782.4 0 660789.4 683448.1 735100.2 0 377649.8 467456.2 648694.8 416189.6 526811 1101351.4 0 912652.9 830516.3 773819.5 0 0 0 0 0 834148.9 0 0 0 557162 0 0 1265229.9 0 0 0 0 0 0 0 1084427 0 507215.7 0 0 0 869795.9 0 0 0 0 0 846336 2509447.4 966043 0 0 0 456075.5 612155.6 283500.7 528620.3 0 0 1035771 979991.7 0 0 0 0 890970.2 0 902899.4 692200.8 0 0 0 0 0 0 661232.4 710150.3 0 0 781256.3 524430.1 0 709392.9 0 831856 0 697334.4 716422.4 887556.8 719411.6 0 440762 658821.8 879957.6 0 646039.5 0 1653680.1 0 629873.8 0 0 683991.6 0 3188500.4 0 746554.3 367154.1 0 0 0 770167.7 863714.9 0 1041409.5 798468 1412345 1053811.2 750877.7 0 1070792.4 484983.4 0 0 557721.7 940948.2 0 0 0 365339.5 546387.3 0 0 799297.3 0 975299.5 970473.6 0 0 1105836.2 0 0 0 1155750.5 0 0 0 1316864.8 0 736035.5 0 0 0 0 361.055_249.4 C01421;C02887;C09206;C09264 Daphnin;Sinapoyl malate;Sinapoyl-(S)-malate;Cichoriin;Esculin;Esculoside M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=WNBCMONIPIJTSB-UHFFFAOYNA-N;InChIKey=XHCADAYNFIFUHF-UHFFFAOYNA-N 361.055 249.4 4;4;4;4 361.1059_76.9 0 29237373.2 38985128.9 38960109.3 0 0 0 0 0 0 0 7661923.6 0 0 0 7774603.8 0 0 0 0 0 0 0 0 0 42000196.2 42344765.4 10143495.9 10668452.3 0 0 0 0 0 0 0 0 0 0 7810803.1 0 0 0 0 0 0 0 0 45269130.5 44014309.3 34529658.3 27825993.3 40088057.9 39442996.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40662232 41600017.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37091850.3 38553584.4 26435777.9 25633719.5 39807589.5 37596389.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1521871 0 0 0 1282116.9 0 38146900.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44735871.8 44326054.5 31219484.2 28515095 40487921.9 32800896.5 0 0 0 0 0 0 0 0 0 0 0 0 6316640 0 0 0 0 0 0 0 0 40377669 36199235.8 0 0 0 0 0 4665428.7 0 4628585.5 0 0 0 0 0 0 0 0 0 0 0 0 0 50412905.5 49837841.2 27104897.9 12859057.3 34586040.8 33406720.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36711693.1 36279723.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37771325.6 36629632.8 15375321.3 0 361.1059_76.9 C09753;C09832;C10418;C10616;C14612;C15509;C15510;C15582;C16416;C18023 Glepidotin B;6-Prenylnaringenin;574-Trihydroxy-6-prenylflavanone;5-Deoxykievitone;(-)-5-Deoxykievitone;()-Galbacin;Rubrophen;4-Bis(4-hydroxy-3-methoxyphenyl)methylene-2-methoxy-25-cyclohexadien-1-one;Glyceocarpin;2-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;4-Glyceollidin;4-Dimethylallylglycinol;4-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;Flavonol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucosyl-(1-2)-beta-D-glucoside;Desmethylxanthohumol;Sophoraflavanone B;Flavaprenin;8-Prenylnaringenin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=YHWNASRGLKJRJJ-UHFFFAOYNA-N;InChIKey=JIJYZALGIIQXKE-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=FUSADYLVRMROPL-UXBLZVDNSA-N;NA 361.1059 76.9 4;4;4;4;4;4;4;4;4;4 361.127_75.8 3307091.4 37208699.3 60038770.4 63804254.9 3015089.6 0 3102925.1 0 0 0 2930236.7 0 0 0 0 0 0 0 4397746.8 0 0 7725806 2984924.2 11493314.3 0 64829123.3 65306014.5 0 0 3120843.7 0 0 0 2918460 2895506 0 0 0 3232900.1 0 3227956 0 0 0 2957122.8 2951722.9 0 0 51128073.3 52464978.3 31042632.7 34962460.2 56108819.4 57340115.2 0 0 0 0 0 0 4654589.1 4291704.6 0 0 0 4241395.4 0 4470499.9 0 0 0 0 0 4374702.9 57308355.2 59315943.6 4388032 4491282.9 0 4225870.2 4200476.2 4275643.1 0 4494700.2 4422404.4 4482703.6 0 0 4516438.9 0 4283068.2 0 0 4524780.5 0 4651210.9 0 65450676.3 66326507.6 40089449.3 35857270.7 61189547 59315778 0 0 0 0 4392396.3 0 4302163.9 0 0 0 0 6314489.2 4320114.6 0 4310122.3 0 0 0 4840925.7 0 65313466.1 0 4671290.1 0 0 4308665.7 4415472.5 0 0 4398798.8 0 0 0 0 0 4338417.4 6820392 4261497.5 4333066.8 4478030.6 4397793.5 0 6333640.6 68828059 70320378.7 42031481 26783362.3 46517255.7 50424516.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53189286.3 56726659.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56359735.1 35865429.8 26453940.2 28378963.1 56462604.2 55187847.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47291693.2 49038474.6 0 0 0 0 1066495.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60540019.7 59892152.8 30157142.7 0 361.127_75.8 C09138;C09583;C11870 Nagilactone C;Vernolide;Gibberellin A8-catabolite M-H;M-H;M-H Multiple NA;NA;NA 361.127 75.8 2;2;2 361.1634_68.6 0 0 0 0 134637.7 144343.9 152072.5 205770.9 63671.8 66872.4 0 0 0 46549.8 0 123922.2 0 128275.7 1612845.4 207114 0 29263.2 123919.6 285522.4 192848.8 0 0 1192812.7 0 325342 0 0 88422.2 139481.3 148341.9 70421.5 258414.2 198967.9 0 142102.4 73701 60715.8 229678.3 245900.8 0 451692.4 0 0 0 0 0 0 0 0 128881.3 249226 0 299125.5 0 140939.4 137487.8 126253.3 116102.7 0 119847.7 195512.6 0 0 0 116559.1 115558.2 0 99775.7 89541.6 0 0 0 92870.6 0 127647.4 1494436 0 0 0 0 0 0 0 106320.2 143977.2 125886.9 1280301.6 117947 147108.9 178069.9 0 74771.7 0 0 0 125918.8 0 0 0 696472 192054.9 219132 55976.2 0 826616.4 0 0 0 391706.8 129657.3 0 364951 18746.9 423708.6 0 55056.3 83661.1 0 0 0 0 137213 1308.5 83924.1 0 0 70740.4 0 53349.2 0 0 0 0 361828.5 0 169612.7 0 0 137184.6 292427.4 261308 0 0 0 0 0 0 0 327773.6 95106.8 0 0 107904.4 0 86468.2 0 0 410039.2 0 1026375.2 0 0 0 113748.3 0 0 56806 0 0 0 0 369537.4 0 27277.8 285883.5 94190.2 0 43323.9 0 26117 0 0 330389.1 0 640418.7 0 0 175123.6 0 0 0 0 0 0 0 0 0 892708.4 117730.7 0 1349755.6 175486.1 0 102720 361288.6 73965.2 236324.4 0 0 0 0 0 0 0 70741.3 33854.7 280484.7 0 0 194123.8 72559.4 126024.6 0 26558.1 0 87396.2 0 0 16510.6 0 0 0 0 197732.4 0 0 0 86507.7 0 0 0 0 361.1634_68.6 C03958 Thyrotropin-releasing hormone;TRH;Protirelin;Thyroliberin M-H Unique InChIKey=XNSAINXGIQZQOO-SEWXWNKDNA-N 361.1634 68.6 1 361.1645_184 0 0 0 0 61463.7 200549 0 0 276026.5 0 280313.8 0 0 272993 0 0 0 277643.1 122743.3 0 1238736.3 269208.5 51459.2 487152.3 222539.7 0 609229.5 139624.7 262803.8 252798.6 0 0 0 192702.3 300439.4 0 277832.9 354132.1 0 0 146280 207193.9 431241.7 0 109314 111332.7 0 0 0 0 0 0 280700.3 111758.5 118840.7 113167.5 0 275525.4 0 0 0 203170.7 0 2509818.3 0 354410.3 0 0 0 183686.2 169661.8 0 224016.7 111584.9 0 116708.4 0 374536 0 349082.6 126056.3 346833.4 0 0 0 0 123929.2 0 466302.5 0 120718.1 117464.7 98330.9 0 378860 0 501372.3 0 0 0 108940.4 0 0 0 155920.6 31788.5 1026707.8 119553.9 0 0 793257.6 0 0 0 93949.5 85611.5 17238.4 4872 511077.3 0 0 319145 0 0 0 0 296211.3 0 213117.5 0 0 437028.7 0 0 65382.5 0 0 0 431283.2 0 0 603261.9 54799.8 0 396922.3 685842.6 0 6481.3 0 0 0 0 0 109278.4 66376.4 0 0 0 0 0 279517.2 0 0 0 118179.7 0 0 0 103434.8 0 0 278930.1 0 0 0 0 1163572.6 0 431578.8 0 312938.7 0 0 0 91331.4 0 0 150283.9 0 445841 0 0 0 0 0 0 0 25691.9 0 0 0 0 0 0 0 0 215967 0 0 683423.3 0 34098.4 0 0 0 0 824654.7 0 0 0 184998.9 673912.6 0 0 180078.1 915263.4 0 0 667595.6 0 181223.6 0 0 0 0 0 0 0 376517.5 0 0 0 0 0 0 0 0 361.1645_184 C03958 Thyrotropin-releasing hormone;TRH;Protirelin;Thyroliberin M-H Unique InChIKey=XNSAINXGIQZQOO-SEWXWNKDNA-N 361.1645 184 1 361.1787_71.6 0 366146.1 1678078.6 1622568.7 0 0 0 0 0 0 279489.9 0 0 0 0 0 0 0 0 0 0 307340.7 0 292991.1 0 1602274.2 1700202.8 203939 0 208209.2 0 0 223647 0 0 265917.1 391292.3 199220.8 0 0 3886238 0 0 0 447034.5 835307.9 0 0 1633090.3 1581254.5 367854.1 456026 2395268.4 2250463.6 0 0 0 0 179576.2 0 0 278000.8 0 0 0 0 0 0 0 206315.3 0 192097 0 135935.5 2214901.3 2225401.2 0 0 0 158554 211663.1 0 0 0 0 0 0 0 0 0 297058.7 0 153286.8 0 0 0 273296 1843998.3 1762166.1 400929.1 291225.2 1769227.5 1736525.7 0 0 0 0 0 0 0 0 0 0 0 197891.6 0 0 180409.9 0 0 0 483332.9 0 1904388.6 0 0 0 0 0 0 79914 0 0 0 0 84953.4 0 0 0 0 0 0 323472.5 237725.3 0 191100.9 2350508.8 2371328.6 503400.4 0 1500393.6 612219.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1367212.1 656219.5 370753.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133582.7 2183668.3 0 0 1458590.7 1435057.3 0 0 0 0 625299.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1766747.3 1584398.3 0 0 82916.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259559.5 1356194.5 0 0 361.1787_71.6 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M+Cl Unique NA 361.1787 71.6 2 361.1796_209.5 0 644938 301614.7 299548.5 0 127881.4 0 0 255412.6 0 1158585.6 0 0 278881.7 137240.8 0 0 0 672109.3 0 195304.9 750065.5 0 660800.2 0 294439.8 411010.4 348744.1 139195.5 146173.8 1667197.3 0 422072.7 205718.4 0 292510.5 322142.5 285013.4 0 0 36210.4 1940801.6 364252 0 319827.6 202888.5 0 0 230212.7 146292.3 230966 545134.9 535461.1 322867.1 0 0 0 0 993908.5 0 0 1678498.3 0 0 499848.5 259986.6 0 0 0 156286.1 0 67681.7 0 205784.1 231780.4 917347 234871.4 0 0 274206.6 648058.2 0 0 0 0 0 0 0 0 0 484198.4 0 415752.4 0 0 0 509534.2 192653.1 72941.8 119477 177625.3 225338.4 413404.3 0 0 0 0 0 0 0 510683.1 0 870479.5 0 933502 0 0 457887.1 0 0 0 150025.5 77547.4 500884.5 0 0 0 0 0 0 391357.5 0 323834.2 0 0 712051.8 0 0 0 0 0 0 0 0 0 0 314995.8 388287.9 815015.9 0 578116.7 414326.4 0 802528.8 0 0 0 0 0 100498.5 599514 0 0 0 0 0 0 0 0 0 0 653561.8 0 304863 311036.9 195449.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116728.1 119368.2 0 0 185653.4 39051.1 0 0 0 0 570797.9 0 0 423958.2 0 0 0 0 0 494069.1 0 1028387.1 0 0 0 0 67823.9 208839.7 0 0 215166.8 0 0 0 0 0 0 843648.4 0 0 0 0 0 0 0 0 0 58618.7 465157.8 0 0 361.1796_209.5 C15309 1721-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-320-dione;1721-Epoxy-9-fluoro-11beta-hydroxyprogesterone M-H Unique NA 361.1796 209.5 3 361.1889_223.1 0 2035185.6 1739808 1605192.5 1682254.1 1564229.8 766151 1247654.1 862291.3 1349533.1 1526343.9 1078840.7 1188651.1 1111845.4 1276893.6 3292995.6 1376939.4 1383746.2 1342921.5 1055937.8 1445566.9 982015.2 953163.7 1910325.9 1745629.4 775220 1284241 1538296.3 1924933.3 1933842.1 0 1572883.2 1945911 2862180.8 2526989.6 2135802.7 3017595.5 2016001.2 1527909 2839480 2298502.6 2022242.8 2862168.3 0 2344975.6 2278565 2843108.4 0 2312321.8 2548196.8 2992611.5 2566753.5 2125935.9 3340741.6 1568659.8 1279733.4 1801680.8 1936594.7 1354899.7 1613926.3 1364965.5 2091449.3 2155546.9 1750463 1458775.7 2632557.4 0 1994368.2 2042810.5 2235836.8 1807338.9 2238507.2 1229674.4 1979599.8 2549491.7 3810895.5 1867886.6 1531210.6 0 2816802.9 1089951.7 1890146.8 2333402.8 666278.2 1282216.9 1286080.8 1446006.3 1056802.1 2015817.6 705476.3 1537584.7 1109890.7 1169166.1 1613049.1 963770.8 1324396.4 2726136.8 2385842.5 2076529.2 2467747.1 2308711.1 2130326.7 1431185.3 1125350.4 1879280.2 2540535.3 1941761.9 1633664.3 0 2248464.6 1041387.5 1283463.2 1954893.9 0 2588659.8 1257305.3 2313576.3 1961269 2103603.4 909225.7 2024138.2 3226460.2 827675.1 1769868.7 1680438.9 1338909.3 1523938.5 793231.3 1591717.8 1579857.6 1301443.5 2211561 2828061.3 1671999.1 1570234.2 1774508.7 1908725.9 1152728.5 1464637 3853011 1983684 2551245.7 2161862.4 1586285.8 2534610.6 2045111.5 2585221.8 2344276.3 2681524.5 1451551.1 1176858.6 1488756.9 1546650.2 936581.8 1654563.6 1102819.9 1629272.8 2239850.9 2356548.2 1661375.1 1421269 2168939.3 1385882.3 1771661.5 1897053.6 2366337.1 1461979 1508389.4 1320172.6 2019045 1751344.5 987696 1413185.8 1367009.6 1315133.8 2470347.2 1351602.4 1933558.8 2086845.2 1088294.2 1749253.9 2203315.9 2726041 924099.9 1351494.3 962939.3 3807313.3 1808067 1949938 2316774.8 2877153.9 3322610.1 1260798.4 2004423.2 1344354.4 2776642.4 3327345 1857575.4 2412809.4 1562486.7 1029020.3 1289843.2 0 0 2446504.9 1724623.6 1885152.5 1890930.8 2754665.8 1301401.8 1636914.4 950619.4 2026575 1412200.4 2790520 2051701.4 3537771.9 1347029.6 1958119.1 1473975.7 1298039.8 1895904.8 1563570.3 1437751.7 1931109.5 1841095 2143619 1443117.2 3186197.5 778708.2 1387481.1 1820007.5 1299123.9 2626091.7 0 1905960.1 1434222.8 1436804.1 1853168.1 1511741.6 1237924.8 2359993.9 1673733.5 1055500.8 1027772.5 3075767.2 3151948.9 361.1889_223.1 C07410 Pyridostigmine 2M-H Unique NA 361.1889 223.1 4 361.2025_165.3 289064 875059.2 578154.8 1073598.7 358613.9 506431.8 786348.8 1479958 680750.6 1557225.8 1952702 590282 0 521172.9 549555.3 1922145.4 345339 737022.8 2052480.4 0 1522619.5 454295.7 463598.1 1131895.7 334773.4 1475146.4 672008.2 619717.2 429448 1702880.4 0 0 2975081.6 470342.2 952816 1797429.1 935064.3 343594.9 389736.8 333235.9 198433.1 363219.9 394609.2 0 561021.8 582083.9 504373.9 311342.1 558018.5 1013207.2 823983.9 1913171.3 1113739.1 0 561782.5 339470.8 753377.3 514641.8 264916.7 2037144.5 742267.3 792554.9 298275.1 609794.3 315144.1 628683.8 0 1722670 437155.9 570370.6 1674595.9 0 567054.5 1183984.8 1382080.8 1564905.8 417111.4 302547 0 310928.5 120761.7 428194.9 482757.9 248819.3 989974.7 214178.2 623013.8 812991.6 2545998.7 0 576369.2 695854.7 1546858.9 106690.4 1110434.8 0 424134.3 1334005.4 677656.5 1513468.5 0 0 2040413.6 1919732 460422.7 178525.7 469400.8 378128.8 0 936515.9 198455.7 515713.4 265593.6 0 1304883.4 823396.1 1416488.2 1360031.9 256864.7 0 134441.4 1534822.7 1535329.6 839690 1870326.2 102072.3 332714.8 0 767243.8 610127.9 320552.1 702870.2 766196.3 1698126.6 196352.2 152488.4 0 0 740535.4 0 1138913.8 560466.9 1922862.6 859039.6 497713.1 126590.4 854834.8 1076453.5 1571916.2 0 976416.8 1270990.7 0 911679.1 631410.3 359522.7 1017115.1 0 0 375886.5 592798.3 373911.2 1161389.8 0 287463.9 1091407.6 195245.2 379606.1 1360829.4 1876963.6 779712.5 237868.8 807220.6 682283.2 1234236 2349217 1852829.4 287965.7 927449.3 1135104.1 54039.7 456541.9 2515804.5 233554.1 658227.2 379474.6 1152358.6 1239780.9 111419.2 572617.2 414287.2 721644.4 78788.8 1735011 645994.9 694751 622019.9 672989.6 1726074.9 1076599.2 642138.4 1182645.5 0 0 429066.6 387502.4 387376.3 859773.4 681979.7 525828.2 340027.8 626434 385192.5 404465.3 407569.2 474704.7 593234.2 410355.1 642323.4 0 820203.8 488670.1 1026619.6 1136436.8 2368680.5 319949.1 1871135.2 282288.5 383666.9 0 336496.3 0 790941.6 566168.5 0 461785.2 690664.9 1193789.2 651964.9 658766.7 559054.2 2001712.7 3098811.3 807083.1 1239943.7 1571875.5 1331787.3 361.2025_165.3 C00735;C01124;C03588;C05469;C05473;C08837;C10695;C15034 Cortisol;Hydrocortisone;11beta17alpha21-Trihydroxy-4-pregnene-320-dione;Kendalls compound F;Reichsteins substance M;18-Hydroxycorticosterone;45alpha-Dihydrocortisone;17alpha21-Dihydroxy-5beta-pregnane-31120-trione;5beta-Pregnane-17alpha21-diol-31120-trione;45beta-Dihydrocortisone;11beta21-Dihydroxy-320-oxo-5beta-pregnan-18-al;Poststerone;Humulone;16alpha-Hydroxycorticosterone;11beta16alpha21-Trihydroxypregn-4-ene-320-dione M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N;NA;InChIKey=YCLWEYIBFOLMEM-FNLRALKVSA-N;InChIKey=YWTDWORQGPLRLL-SXWUTGHTSA-N;NA;NA;NA 361.2025 165.3 3;3;3;3;3;3;3;3 361.2248_168.1 0 84555.5 115181.5 99426.9 699106.2 0 0 0 0 1127113.5 171327.1 0 0 0 0 0 0 0 0 0 0 57397.8 0 91312.8 0 97115.5 237074.5 0 0 164386.8 0 0 120511.8 0 0 82358.9 65964.3 0 0 0 288709.7 188049.1 0 0 72556.2 114321 0 0 48473.7 31461 88485.8 59001.4 1120992 124557.2 224002.4 136279.5 0 0 0 0 0 0 0 0 0 85209.9 0 0 0 0 0 0 0 0 0 104891.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215854 0 80995.8 116467.1 44073.7 0 0 0 0 0 123625.2 0 0 0 0 0 0 0 0 84093 196116.4 0 0 0 255729.7 872934.4 98500.5 0 0 0 0 0 0 0 127660.8 0 0 0 0 0 0 0 0 0 0 0 0 0 108860.3 116657.6 57754.5 35179.2 0 167863.1 111488.3 0 0 0 0 0 0 0 303724 0 0 0 0 0 0 0 0 0 0 0 0 0 148970.3 126047.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179375.2 145418.1 0 40295.6 83605.9 0 0 0 0 0 131392.7 0 160249.5 0 0 0 0 0 0 0 912428.9 0 0 0 0 0 0 0 0 0 139641.2 0 79347.3 0 0 0 0 0 0 0 0 0 49537.6 0 0 0 0 0 0 55993.6 0 361.2248_168.1 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M+Na-2H;M+Na-2H Multiple NA;NA 361.2248 168.1 4;4 361.2295_100.6 0 287205 287741 284948.5 0 0 0 0 0 0 490458 0 0 0 0 0 0 0 168450.7 0 0 0 0 181347.8 0 309857.3 337419.4 0 0 585263.1 0 0 155118.8 0 0 183136.5 212637 0 0 0 0 0 0 0 0 0 0 0 271661.6 260777.9 419410.1 366223.1 278948.8 287901.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272910.2 297034.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64742.4 0 0 0 0 0 278042.6 271323.9 447711.4 387432.7 300576.9 257971 0 0 0 0 0 0 0 0 0 0 0 148093.8 0 296383.6 256562.6 0 0 0 188017.2 0 308095.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359386.5 355758.1 355034.2 364756 289643.6 225458.6 0 105633 0 0 0 0 0 0 0 0 0 0 226319.2 0 0 0 0 0 0 0 0 296953.5 253954.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395391.1 370582.4 387275.2 427246.5 265392.3 243905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291244.2 253867.8 0 0 335357.4 0 0 0 0 0 0 0 0 0 0 0 55359.3 0 0 0 0 276722.4 274659.6 448201.5 0 361.2295_100.6 C11609;C14998;C15197 Nigericin;17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 361.2295 100.6 4;4;4 361.2366_238 5765811.3 3393379.8 4503857.9 4165148.8 4984957.9 5315085.3 3770214.8 3907091.1 5643972.9 7927345.3 5784619.5 4689586.6 5152432.3 3411751.5 4369676.4 4974384 5071252.7 6289010.1 7011031.8 7657992.7 10922203.7 5814933.1 3054164.6 5460932.5 5995205.5 4331790.3 3761126.8 5474055 7088242.6 9045380.6 5606128.4 4565720.5 8690080.6 7961870.4 5147607.7 6284983.7 7047014.9 5393532.4 2158567.4 5676383.8 1122332.8 5822573.6 6756529.5 5338890.4 5499985.5 3932707.2 5894246.8 3582109.1 3425178.4 3397911.3 3964125 2881998.4 3435568.8 3996058.2 5318180.8 4446152.5 7929837.2 7308500 4849811.6 6018825 5665432.8 7281684.1 4918652.3 3829119.7 5140939.2 8664049.6 1986890.6 4586656.7 7537334.6 8843376.4 6193035.5 7446115.2 4420172.3 6850734.3 4668864.7 4478492.3 2392624.7 6724990.3 7113772.5 9152447.8 5406126.7 6059741.6 6992596.9 4782692.3 4686928.3 2671560.9 5644513.9 2942924.9 5666233.9 6857359.4 3327706 4366064.3 4752594.8 5443959 7141704.7 4541723.4 7939048.2 3973307.5 3825561.5 2687431.6 3026507.1 3854512.5 3766079 3736232.6 7776883.1 5590211.6 7461864.1 4984929.1 7988481.4 7420303.5 4166148.1 4773883.2 7056793.1 4372672.2 9309418.2 3325730.6 6848262.4 5343932.4 5588994.4 6781186.6 1543703.1 6434569.5 6445034.1 4015831.7 6963850.4 8316723.4 8170655.1 4839928.4 5875730.9 4490965 3028878.1 7900971.2 6628346 5528237 5484907.4 4323192.4 5857828 0 6971723.6 8130196.2 3830710.6 5918009.5 1692937.7 1884134.6 5920655.2 6725249.9 5001757.3 4838811.4 3706376.7 3618272.3 4515072.5 3936083.7 3823593.1 3273996.2 9962568.5 4372582.8 6062164.6 5409032.6 4244810.5 6403716.1 4596407.6 4306903.6 5386782 6968129.1 5832769 9162123.3 7827791.8 7278086.3 4191036.2 4340066.5 6499489.3 4633675.8 4660541 4931200.7 3775310.7 4141768.9 8692460.6 3950334.5 9206773.7 5837721.5 5088855 2932536.7 4997465.6 7542823.9 7084326.5 3384534.6 4842946.7 4779907.7 3674429.1 6319815.5 1733740.6 4506197.7 7218723.8 7173940.3 7667142.9 3529475.8 5528338.5 4599902.6 2826338.5 2936142.4 3800298.8 4072752.6 7416117.3 6978042.8 4385643.4 5061840.1 7146243.6 5417534.7 4370249.2 5494533 5826433.3 7340955.2 7055086.2 4099596.5 9195819.2 5658792.4 10685755.2 6259594.8 4723570.6 5574206.6 8013206.7 5888934.5 3769215.3 4276423.5 7122522.8 5365497 5438850 4193693.7 7310850.7 4031508.3 7750171.2 6374959.1 3994532 5086142.7 0 5622739.8 1503837.1 4943321.6 5415393.3 5811764.4 1523310.9 5842276.2 4010924.4 3511699.6 3777605.2 2864790.3 3904441.9 361.2366_238 C14575;C20151 Di-n-heptyl phthalate;10beta14beta-Dihydroxytaxa-4(20)11-dien-5alpha-yl acetate;5alpha-Acetoxy-10beta14beta-dihydroxytaxadiene M-H;M-H Multiple NA;NA 361.2366 238 3;3 361.2596_229.8 21804519.5 27285223.5 25395460.7 25481918.4 26645447.6 29607158.1 22261628.6 25095491.5 23459070.7 20504441.8 13630320.4 23780617.7 27924496.4 33018471.8 27873091.1 26090701 23094455.7 23761662.3 22169493.2 22292857.4 21274695.8 21128361.2 27692194.2 21321606.5 25699705.9 19155087.2 22693052.1 34615649.8 26628244.4 18359991.5 29040802.1 23744886.5 14598210.6 23119478.4 26947111.1 28256551.8 22294115.7 32408238.4 30607719 18683142.8 32329335.3 17494623.3 25219996.9 24036057.5 24529099.6 26649886.5 22217022.2 21547032.9 20159062 16372460.2 19109417.9 22791918.9 17852903.8 14515062.8 24731450.6 27063220.4 17363710.8 28008299.6 32912433 25220140.2 29243235.8 32262544 25974619 35998697.2 25807100.5 24264701.5 22500000.8 24495895.6 24373513.1 24657060.4 31043400.3 23733700.9 24677681.1 21202905.9 25441524.1 23459434.5 22457486.5 25155661.5 26827305.6 28169454.1 28458483.1 23592523.5 28906923.4 22586154.8 18954918.1 18948992 19596568.8 19282571.3 32948418 20923509.3 30964367.9 22750192 23029335.8 22924088 24794466.4 21836162 30899463.7 18880742.3 18995483.9 15238647.7 21227470.6 20241452.2 22215234.3 24851543.8 22179396.1 22451121.5 22948116.3 23758446.8 21836453 23153371.3 25298794.5 24903455 23319254.8 23692253.7 20136559.2 21301709.8 24950970.3 25015322.8 25805013.6 23472522.4 28141972 23880152.5 21459407.1 22528557.1 22040879.6 34402660.2 22824432.2 24192070.5 27134010.4 23831964.4 26151180.3 20982836.2 20353886 23662397.4 30205963.4 41605670.8 26091177.6 11107491 23388377.4 21795771.1 24009915.5 24041401.8 26103089.6 24263341 27872265.5 32948581.4 25104779.5 24097415 19040475 16029426.1 13886569.4 16751287.3 34120233.3 27442091.7 35753658.3 32693724.6 28986483.3 26442574.5 28794856.8 29087170.5 24163818.4 22744426.6 25856891.6 31073461.3 25421571 27732953.2 26064890.4 26097586.3 28196424.7 23139174.5 25840616.5 19781654.2 23126319.5 19104305.2 19870507.1 22667238.9 25113276.2 26651386.3 22587926.2 22774324.5 22360211.1 24619847.6 23638245.7 24570135.7 20361794.8 23620811.1 24501209.4 22613107.9 20324812.4 21716139.7 22064982.6 32231893.5 23533091.3 20126059.3 23881474.3 22953436.4 26198167.4 17360715 13318885.6 25594360.3 21452411.6 21823811 23414148.9 23547946.9 25536109.5 23067708.9 25303428.7 29683438.7 24430716.3 26850501 31465120.5 25244613.5 20403732 29488245.1 28293780 22997069.4 16374496.4 22727799.7 26922488 24349117.7 18050509.6 21330314.4 20906494.8 22040786.5 21188037 27789912.5 23324149.1 25444829.6 27438257 26439556.6 23089455.4 27410818 24055457.8 22074973.9 7463122.2 18687621.8 29678139.1 30450449.6 23969837.3 22768194.2 28617474.3 24132280.8 24824567.1 17476317.3 17974266.4 19036271.3 33584681.4 361.2596_229.8 - - - - - 361.2596 229.8 4 361.457_19 80840 79200.2 1270465.5 20517.1 617242.7 71114.4 701977.8 209709.1 144157.8 24787.9 718246.2 544246.6 575413 67154.7 908881.7 655962.5 62744.7 86704.6 44861.8 595311.6 118331 98358.2 62670 70924.6 105249.7 408798.6 67532.3 705596 167688.1 119325.1 40151.2 49321.5 94832 702568.3 69321.7 581894.1 728635 98876 30097.2 78701 76836.9 81442.5 94033 114675.7 1400298.9 55075.3 103408.9 71514.7 115998.8 60711.6 0 0 0 0 1054705.7 124831 115829.4 151343.2 163289.1 408468.3 127429.2 109173.6 114386.3 206668.3 197599.2 535874.2 211246.3 113810.5 120235.7 570660.5 377035.8 115988.6 124133.7 423820 0 0 298406.9 121391.9 352308.7 119726.5 122962.2 121970 99032 133589.7 99240.1 104129.9 2239469.3 632988 118258.1 111783.2 403956 121473.2 428543.6 95249.2 390826.3 117744.8 79882.2 0 0 0 0 0 0 1065038.6 104332.4 64923.3 122862 94079.8 129637 71006.5 446824.1 357720 635411.4 712054.5 106665.4 54525.1 164534.5 131728.5 113660.4 131648.4 86171.9 163764.3 81160.2 0 161228.9 146640.7 27145.4 101312.8 407629.1 363923.6 1310981.5 98434.7 715226.8 136512.1 91494.2 403404.6 67643.5 0 152134.3 65597.7 101303.4 68360 831305.9 142583.5 635956.5 117114.6 0 0 0 296454.2 163633.9 136081.1 104503.7 110129.7 674855.6 128153.3 125423.2 98484.3 597574 147780 531341.5 98789.5 119606 100289 113100.5 563159.3 134530 113891.3 132401.4 107180.6 104606.4 129076.5 123582.6 904845.7 303739.7 119506.6 652740.3 97677.4 119929.7 313771.2 117906.5 123602.4 109219.6 97610.6 98741.5 109186.9 416778.5 768697.3 314897.8 140394.9 248510.4 570468.7 98795.8 130242.6 223613.3 107223.8 2321802.6 0 111274.2 0 0 0 87108.8 1277369.9 75201.7 140353.2 82222.9 64992.9 711999 606152.6 73876.2 87779.8 455552.9 116216.8 118487.1 120636.2 100740.9 1118096.8 97447.7 83563.7 111971 97979.4 0 0 719873.4 83889.4 710193.6 123459.2 129899.5 123719.9 41101.8 95142 88165.4 81682 0 113942.3 114902 73345.1 150055.5 251643.8 123588.2 49424.3 718756.4 819933.5 145878.3 1049703.9 47389.5 361.457_19 - - - - - 361.457 19 4 361.8752_145.6 463279.4 427501 0 413310 281745 544833.6 754790.5 921902.9 940034.9 730481.2 203948.1 650824.1 839326.8 553896.7 557890.9 746859.3 689736.1 561683.3 855432.4 863622.6 734036.7 528943.3 667808.5 497724.9 550814.5 369443.6 60151.6 501372.6 698684.3 282349 958594.4 930264.3 623409.7 993604.4 818550.9 897330.1 681178.8 919629.3 757822.6 481011.5 709677.8 742508.4 533932 544076.5 662579.7 622900.7 702042.1 777264.9 211926.2 71826.9 206235.7 322756.2 432189.9 387417.4 166984.6 330185.6 745599.1 765909.5 637379.8 628228.7 831059 320572.6 449798.6 741138.4 611521.3 292721 773591.7 0 712139.9 405475.3 617178.6 397620.4 920651 479018.8 335909.2 0 412103.9 732505.8 594729.4 568396.3 552458.2 693558.5 509261.5 760661.7 755201.7 662077.4 353469.4 952425.4 922289.6 947116.7 490304 669478.7 1069627.2 915254.2 1042771.6 910847.3 782148.1 282232.6 247944.1 321706.6 413512.6 359095 284952.8 468171.7 618780.1 471134.6 400888.6 708502.7 682866.1 588724.7 631839.2 548814.8 661857.6 670118.5 608590.8 745665.5 494750.9 531017.6 715399.3 536756.9 717731.8 668463.2 463575.2 363094.4 736296.1 832749.4 1300319.4 794147 685111.8 636044.2 778394.2 525719.3 582422.9 524948.4 850910.5 475274.3 647033.3 1066850 796679.9 625402.4 760891.4 448156.1 609088.1 737258.9 345274.1 579010.5 307661.3 264636.7 374243.2 303110.9 65382.8 256146.6 486405.3 702108.9 1224462.1 718214.2 905278.8 639620.9 967397.8 758933.7 787742.2 794401.5 704914.3 749330.9 357612.7 845430.7 829304.5 947457.9 729656 740181.7 740349.7 766741.9 787851 95892.1 342771.1 682221.2 529243.1 649650.4 695043.7 535900.3 691215.2 443423.4 899869 753277.3 727167.9 548718.3 464561.4 716693 585412.6 755704.7 458176.2 825821 645824.6 770902.6 474205.9 704134.6 0 508922.9 201391.6 332652.4 116968.9 297681.8 678785.9 600279.2 774048.8 632634.5 322523.3 374005.6 386533.9 585932 561832.4 381642.3 619147 451740.8 639571.6 570387.4 682626.9 218473.7 761525.5 665513.6 490406.3 711775.3 357313.5 269065.1 549301.6 763449.3 695309.6 727338 831316.8 807655.3 802105.8 871215.5 915945.4 1006078.8 1233263.1 999506.4 923142.1 592864.1 539065 927375 885725 256089.6 964781.3 389951.5 453577.4 512204.4 711042.1 361.8752_145.6 - - - - - 361.8752 145.6 4 361.9379_28.6 3025304.8 1234600.3 1089028.5 1075237.3 3241883.2 1095724.7 4800045.5 3412306.6 3944335.8 4375865.8 4442667 3565028.1 4357618.2 4489201.3 5211461.8 4679134.6 2405242.7 2986401.7 4536766.9 4913897.8 4911060.5 3430412 5917143.5 4044287.3 3973972.2 1051504.9 1097041.9 3771500.6 2491332.6 4664348 4185223.5 4617693.9 5329170 4399637.2 1123473.1 3814281.4 4871340.1 3256168.4 3312730.7 4882862.3 5614402.3 5084864.1 5028904.2 2944238.7 4208284.6 3335391.5 1771545.8 2139472.5 2824235.5 3129297.8 1043211 0 0 0 4718298.7 5220396 1639338.9 4220091 2324719.6 2732014.2 1874783.3 4603080.8 2645974.2 4524733.7 581227.9 3060286.3 1633613.9 3677613.9 1986960.3 1633328.7 5329926.9 4548675 4546511.3 4126928.2 0 0 3494076.1 1779861.2 3090895 4188174.7 3014888.9 611425.1 2168649 5472283.8 3650081.9 4099739 6120071.3 3963761.7 3831366.4 4340259.5 4348629 5353257 4006660.3 4536723.3 4864246 4008857.1 3953814.8 1598091.1 0 0 0 0 0 3675453.2 774250.8 1120882.1 2698534 3876145.9 1106180.1 3890748.6 2068006.5 4009538.2 3009353.1 4490071.6 804546.6 3777416.6 4785498.7 4459151.7 4335511.9 5784712.5 4036565.3 2314039 3413547.7 428626.5 5522194.7 4778048.1 2897223.3 4315372.6 4753639.4 2697670.2 3915623.4 4371960.4 4194790 3948290.5 4403314.5 3716262.2 4129189.4 0 3120697.1 3771311.4 3924819.1 3950310.1 4324167.7 5346254.5 5045836.8 2065398.1 0 0 0 1506426 0 3092182.1 4629245 3685095.3 3399168.1 5596032.9 4035377.9 4424648.1 4256726.4 2438231.7 5106039.7 3790648.1 5098765.9 4250750.1 4486330 3269975.8 4912304 4707138.5 4454161.5 3140159.8 4020960.8 4443756.5 3470249.2 961415.6 2991795.8 5184166.1 4690741.2 1949758.8 3880332.1 3793811.9 5044107.1 4558402.9 4293844.2 3958229.1 2252375.1 4160637.8 3151715.4 4801651.1 2864521.6 4394663.1 4379149.6 3048146.6 3667293.8 2185581.2 4075736.7 5154267.9 1765142.7 162852.3 20930 0 1703956 1782701.2 3691272.4 4881105.8 3041304 5132335.8 4927004.8 1821354.7 2757747.7 3156319.9 3200895.4 4216150.1 3107228 3899963.4 2857295.5 2645024.8 1325411.5 4475466.4 3301268.7 3449809.5 4686477.6 4152206.9 0 0 3707058.4 2862058.7 4685885.1 3624655.3 4274224.5 4277456 2913635.1 4026139 4827758.7 4403004.3 0 4677426.8 6065003.7 3102820 4860865 4623823.8 3947161.8 4443598.8 5354531.7 314462.7 274955.5 355448.6 4812124.1 361.9379_28.6 C10977;C10978 Thiadiazolidinethione;5-(4-Bromophenylimino)-34-tetramethylene-134-thiadiazolidine-2-thione;Triazolidinedithione;4-Bromophenyl-12-tetramethylene-124-triazolidine-35-dithione M+Na-2H;M+Na-2H Multiple NA;NA 361.9379 28.6 4;4 362.0044_249.9 3063310.6 2788394 2703126.4 1961566.1 2545233.2 3199237.3 2580630.6 2950152.1 3601723.2 3276399.5 2827071 2947215.3 3471026.4 3519656.5 3645321.6 3547571.1 3495223.5 3512899.8 3984162.4 3819052.8 3688335 3952268.4 3635737.6 3853121.8 4408890.5 2950368.8 2626037.6 4535782.8 4963573.8 3980963.4 4751846.5 3778190 3522626.8 3818752.6 5072111.3 4158028 4433828 4746051.8 4045625.7 3692344.1 4284029.8 3827543.9 4616360.4 3868927.9 3810454.1 4195755.4 3894291.7 3495058.4 3180000.4 3270207.9 3145082.3 3007903.1 2493639.3 2435049.5 4192556.4 3814107.1 4153834.9 4045783 4283590.3 3698774.2 3836494 4328183 3617695.5 4103124.9 3738885.8 4517517.5 3710073.8 3829502.8 3841659.1 4153711.5 3946456.1 3617378.8 3839105 6333959.8 2505635 2631788.7 3638750 3730183.3 3670817.8 3980826.1 4005994.3 3496526.7 4143837.6 3296379.1 3288557.3 3153859.3 3112017.7 3516121.9 4400644.4 3640525.1 4340787.5 3607102.2 3686365 3895593.1 3770938.9 3529281.1 4232040.9 2427368.1 2439756.6 2420402.7 2567539.5 2208824.9 2110072.3 3820553.6 3887448.2 3316206.1 3608456.3 3424250.9 3780648.3 3853505.4 3843412.3 4164141.8 3808230.8 3734533.4 4843244.3 3210741.5 3762515.5 3805516.3 3774833.5 3493519.2 4423354.6 3625386.8 3529409.7 2480227.9 3609327.8 3665234.6 4415429.5 3967775.8 4097910.7 3570971.4 3295565.1 3483391.1 3117554.1 3555410.9 4312069.4 5978365.3 4337805.5 0 3661262.4 3257266.2 3651422.4 3566273.3 4150802.4 4042017.5 4312935 3297337.6 2807969.5 3004964 2433335.7 2341981.1 2080914.5 2754393.2 4392013.6 4417683.7 5890379 4695445.7 4288286.7 3970406.2 4121287.1 3624122.5 3764627.1 3729537.6 3651230.2 4089348.5 3958627.9 5431620.1 3889436.6 4056399.5 3629906.3 3563117.2 3653294 3396046.9 3757192.9 2535614.7 3254495.5 3781440.6 3471189.4 3964315.9 3478206.9 3539845.8 3535073.2 3644099.5 3494294.9 3615234.4 3252744.9 3986035.8 4143946.3 3586064.7 3144646.4 3234391.5 3482735.8 4183161.8 3043952.3 3198387.8 3890587.1 3555741.3 3593111 3368555.8 2067011.3 3040954.1 2261881.9 2481418.3 3747276.9 4078491.8 3818011.2 3935531.3 3189339.4 3969482.2 3632122.3 4027489 4265880.2 3422422.7 3770989 4405733.2 3650265.5 3437782.2 2635618.1 3735522.3 3780001.5 3721374.5 3499457.9 3292548.1 2238515.9 2285609.7 3763337.4 3459502 3744085.1 3268985.8 4135412.3 3692740.6 3829700.3 4247802.5 4105510 3756540.6 0 3254108.4 5175607.3 4122196.4 3829018.6 3891020.1 4386873.3 4394532 4254001.8 2479323.4 2781181.2 3191034.3 4325847.8 362.0044_249.9 C04461;C18387 N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate;Sulfamoyldapsone M-H2O-H;M+Cl Multiple NA;NA 362.0044 249.9 4;4 362.0644_20.5 4876171.9 304631.5 770398.1 849056.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269163 0 0 260588.7 1182963.2 937575 0 319695.5 0 0 0 0 0 0 0 0 460172 0 0 0 0 0 0 0 0 0 0 650226.3 604415.5 396847.9 0 0 2813716.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593707.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601595.3 560646.1 0 0 790846.3 503569.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850726.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 842692.3 1467948.1 0 194047.5 861244.4 320347.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131099.4 461010.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1511309.4 1710695 0 0 637319.4 656313.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575337.9 606379.8 0 0 112733.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510923.9 525384.3 0 4362802.6 362.0644_20.5 C06628 4-Hydroxy-6-methylpretetramide M-H2O-H Unique NA 362.0644 20.5 4 362.1092_78.2 0 4117246.4 5086798.6 5063354.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5259696.7 5899475.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6284570.1 6425009.5 5128429.1 4403270.8 6249923 6026475.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5987657.3 6155515.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5537566.5 5737432.3 4641890.1 4254799.5 5900054.4 5460693.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6049294.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6714827.8 6790905.9 5438168.1 4821893.5 5862517.4 4950928.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5768297.3 5358974.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7310545 7058186.7 4793005.4 4404112.2 5975340.2 5389513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6215949.8 6759516.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6025506.1 6025506.5 4681180.1 0 362.1092_78.2 C15658;C19702 6-(alpha-D-Glucosaminyl)-1D-myo-inositol;1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol M+Na-2H;M+Na-2H Multiple InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N;NA 362.1092 78.2 4;4 362.1304_79 0 6764047.8 9829160.6 10029712.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9981659.5 9795548.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2029691.5 0 0 0 0 0 0 0 7822632.9 7863233.9 5794345 4300916.4 8169716.8 8304253.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8483031.5 8502110.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8909686.5 8913440.8 5789731.3 6122124.4 8742479.9 8732953.1 0 0 0 0 0 0 0 0 0 0 1757439.9 0 0 0 0 0 0 0 0 0 9750427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10043223.8 9483852.3 7050625.2 4906140.1 8639913.3 8625401.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10164700.3 9160633.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10381166.9 10635639.8 4683393.6 4473143 10046089.1 10382084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8244198.7 8690589.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10344475.6 10437511.1 5051072.2 0 362.1304_79 C09138;C09583;C11870 Nagilactone C;Vernolide;Gibberellin A8-catabolite M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 362.1304 79 2;2;2 362.207_167.2 0 0 43288.3 67455.1 0 45788.1 101822.9 203084 0 82310.7 596195.7 0 0 70236.7 85013.9 55479.9 0 0 252756 0 0 7607.8 87932.1 0 0 69196.6 0 0 0 197087.7 105002 0 304362.6 0 222364.6 481455.6 0 0 16586.1 0 0 0 0 0 27734.5 64934.1 41781.8 0 63347.5 0 62898.9 133752.3 68745.4 94332 0 0 0 0 18396.3 247675.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71806.7 0 0 0 0 0 0 15834.2 0 0 206790.2 0 123737.8 0 468732.8 0 0 0 0 0 0 0 0 0 92941.7 144010.8 397781.6 0 62732.1 63097.6 0 0 0 44180.4 0 0 0 34864.9 0 0 0 87987.4 87146.8 101715.7 0 100502.4 0 245339.3 0 0 0 0 0 0 0 53950.6 0 0 100965.9 245235.9 0 0 0 0 85919.1 0 76534.1 0 0 119571.3 137729.3 0 0 130402.6 107843.6 0 0 0 0 241053.3 153632.8 30110.1 0 0 0 36207.2 0 29442.2 148529 24545.5 420163 287304.1 0 103750.7 0 61619.8 18784.4 10003.7 48756.3 0 21145.6 88456.2 270954.8 0 0 70867.7 0 0 0 2883.9 0 88309.6 346808.6 42102.2 0 0 0 186263.1 0 0 159903.4 0 0 0 0 68917.7 0 0 0 0 75845.9 0 55805.3 66925 70962.5 0 0 0 0 890295.2 0 135309.9 0 0 87929.8 0 85127.9 0 69805.3 0 0 0 184356 0 67125.3 0 0 0 0 53416.6 0 0 0 0 0 59809.6 72584.7 0 101662.4 63473.8 0 0 0 362.207_167.2 C08695;C15637 Lindheimerine;Pregnenolone carbonitrile;3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile;Pregnenolone-16alpha-carbonitrile;PCN M+Na-2H;M+Na-2H Multiple NA;NA 362.207 167.2 4;4 362.2364_191.1 2505906.7 3262493.1 2823339.7 3889579.4 2564410 1698299 1986468.1 2776888.8 3402493.4 6417403.8 3427948.3 1744884.9 2457572.4 2002060.4 2780813.5 2787452.8 2477528.2 3449930 4192138.7 4652260.3 7952837.5 2670289.8 1805383.3 2610071.7 2489223.3 4048603.3 3712544.6 3414325.1 3050120.4 3999507.4 3562331.5 3336737.6 6246586.6 0 2763335 2373599.8 3536226.3 2365978.4 1892829.9 2035733.9 549615 1372651.9 2505686.4 1534985.9 2914277.5 906680.6 1591526.1 882652.8 1882565.7 1881243.7 2483719.8 3459363.2 4487287.3 4316305.9 2794369 1226272.1 3907839.3 4002957.1 2298880.2 2095740.1 3555398.1 3479526.1 1164059.4 1933253.6 2093804.7 4063862.7 569365.6 1494740.5 2951972.8 3197248.2 3028567.9 3785317.6 837290.1 1815672.3 4058704.9 4370141.7 1308437.3 2308530.2 3215200.9 1977368.6 3480240.7 998024.9 4407563.2 1222377.9 1515352.1 569538.6 2529433.6 913930.8 2774987 1269654.2 942501 3513756.9 2800054.4 888600.8 1208178 2743920.3 4470053.4 4142661.9 4046030.8 4744904.6 4568067.6 3820801.5 3867652.5 1206959.7 2955458.1 1678513.4 3052674.6 1862934.2 4221750.2 4224006.2 1607243.9 537915.2 2517966.8 885150.9 4162747.9 1456935.7 5167771.2 2344533.8 2599584.6 3621270.2 971741.4 4057704.3 2668066.9 3665958.6 3127573.4 3115845.8 1349874 1734986.4 3126903.9 1189656.9 1316725.7 3558029.7 4923551.5 2652018.6 821883.1 2799921.4 1830016.9 0 967344.9 3908571.1 1072196.7 2507027.9 1282253.4 815275.5 2496439.6 2785971 3704261.9 3500900.1 4147301.7 4508488.3 3533525.8 3285204.1 2076665.9 2083805.1 4545201.1 1745634.8 2079416 2003658.5 1278445.3 2273102 1738359.4 1573855.3 2440905.3 2891169.9 4036583.6 1248461.3 1622744.7 4369791.4 1338537 1669033.7 2352690.9 1340245.8 1456417.7 3907642.9 4161496 2520522.9 4779111.5 1270002.8 4654525.7 1156068.8 1669593.2 1721585.4 1955360.6 2870676 4546258 1597858.3 2767326.1 969079.6 1466054.7 2684026 1579749.3 1544188.1 3191089.5 3872605.1 2883082.6 1521183 5033684.2 5783632.9 4974354.1 4608970.5 4344232.7 4202687.2 2717217.4 5116883.2 1488475 1905975.3 2784675.1 1314293.3 2618761.8 2481882.6 1689130.8 4137812.9 2610703.6 1945096 1655467.7 882676.3 6896891.1 1867262.5 1350323.9 1681625.5 2916701.6 2107638.7 4032733.8 3728017.1 2072971.2 2125461.5 1983731.8 1672033.7 3039617.5 1870178.3 3971944.9 1672804.1 2024230 2050843.5 0 1921127.3 1535085.3 2778052.7 3102538.9 3454220.7 1232955.1 3111019.5 1825404.9 2714321.3 3367405.1 4916617.6 957560.1 362.2364_191.1 C08667 Cardiopetalidine M-H Unique NA 362.2364 191.1 3 362.263_229.8 6252741.4 5707081.2 4453039.9 4788782.8 4439576.7 5056340.4 3845213.5 4588084.6 5105358.7 6707421.6 4644074.6 3752510.9 4460799.5 4686062.2 5132308.6 4532323.1 3975045.2 4683082.5 4978125.8 6616156.2 8003121.6 4561062 4106981.5 5812956.1 4832086.7 5076865.4 3944638.2 5775456.5 5429637.2 4501388.4 5903789.4 4626469.2 4552198.8 3977624.9 4171161.2 5204916.2 5253360.7 5771024.5 4788570.7 4700109 5062071.6 4422576.2 7253069.5 4814553.6 4472604.8 4947069.2 5312436.3 4391315.6 4213805.5 4081413.6 3555626.4 4329782.9 4120409.1 4002744.7 5949933.4 5588947.4 6072347.8 5601400.9 6591515.6 5002891.1 5405606.9 6192521.5 4700957.6 6477979.3 5082135.1 6360900 4149263.1 4479835.7 5215885.3 5182089.1 5568972.2 4697338.2 4445522.1 4791649.3 4528684.2 4326513.2 4767095.3 4546199.8 5378271.7 5917793.5 5106153.1 4640728.1 5539509.4 4051736.9 3948413.4 4166000.6 4092861.1 3820434.3 6736005.8 4238943.5 5559838.5 5019684.8 4367626.9 4639699.4 5148733.7 4322459.2 6500975.1 3518430.5 3311659.6 3093777.9 4199357.7 4054408 3998073.2 4991008.9 4794106.2 4488657.4 5466903.3 4718458.8 5038858.7 5259267.9 4962407 4715306.3 5347680.9 4489612.7 4505073.9 4345752.6 5340066.2 4795283.5 5163266.4 4693869.9 5679796.7 4955532.3 5142893.5 4282341 4810887.4 6859342.7 4399362.4 4836080.8 4877820.9 4367234.6 5189123.5 4254472.4 4660692.9 4751927.1 5444827.6 8441154 5376548.3 2553896.8 4468643 4427491.8 4449432 4663070.8 5266905.3 4950529.4 5421852.3 5957474.6 4761246.6 4732032 3971143.8 3122682.1 2687627.4 3557380.1 6596262.8 6448745.1 5967329.2 5857351.1 5721132 4819252.9 5364473 5428311.3 4501543.8 4592655.9 5096786.8 5733670 5735180.2 5917277.5 4652224.1 5400967.6 5702960.2 4840664.6 4131362.4 3812417.7 4632421.8 3924666.2 4550178.2 4530137.6 5782722.2 5060470.9 5133940.4 4633849.5 4447445.5 5183400.4 4291146.9 5719899.7 4851937.3 4606045.8 5621212.8 4013474.6 3691681.9 4383615.3 4213051 5646100.1 4730421.8 5641929.5 5766995.8 4508956.1 6176204 4142242.9 3158695.3 4416972.8 4363019.1 3771452 5257693.6 5381766 4815234 4660319.1 5040427.3 4831853.6 4940407.6 5190142.9 5745527.6 4456617.7 7756713.5 5788602.9 5131543.9 4580887.6 4159024.7 4619488.1 5123324.3 5530507.8 6322252.3 4488478.7 3963486.5 3592835.8 3959375.9 4682115.2 4877050.7 4398455.6 5103019.9 5140850.3 4792769.2 5911041.2 4995362.3 5290332.7 1951842.3 4740257.2 5222130.2 5654185.4 4353693.5 4827531.6 5017760.6 4654644.9 4597332.9 3562906.4 4586603.3 4761566.3 6432572.2 362.263_229.8 - - - - - 362.263 229.8 4 362.419_31.8 1700502.4 0 0 0 1300762.6 781684.2 1969986.2 1822449.9 2274728.5 1277883.2 1728730.9 1868881 1337880.6 1509338.9 1861093.9 1597099.6 1285357.3 4372243.4 1780361.9 1325981.7 1772464 1500698.2 1664558.2 1150342.3 2759196.6 337135.8 891803.4 1461249.4 2190000.6 1636835.6 2913032.4 2447786.6 964025.8 1449811.8 1458173.3 1502329.6 1333106.8 1562652.3 2652003.5 1852638.1 2153457.7 2053755.5 1305942.5 5387910.7 2318917.2 1620627.2 1431061.8 730845.8 2498384.1 1788331.2 0 0 0 0 2055387.9 2023227.4 1217808.2 1002262 1194696.5 1813633.3 2396390.7 5557496.5 1248900.9 2747633.2 598547.1 1402524.2 1204494.8 3978704 1755076.8 1701524 1601416.8 1732796.7 1733288 2229274.5 0 0 828108.4 2997888.7 1681532.3 1420419.2 1705340 1816184.2 1135224.5 1618448 1592662.6 1803909.9 1223923.5 1253858.8 2489518.8 1777976.3 1466847.6 1391830.1 1663591.7 2318796.5 1115669.9 1780719.4 1432484.1 0 0 0 0 0 0 1508075.4 1231745.5 2089012.6 771686 2396854.3 368770.1 2441797.3 3675798 1696624.4 3009232.8 1212145.7 909083.9 1030050.4 2753357 1270611.7 1501626.1 1840838.1 1095543.6 1368285.1 2052597.1 0 2100045.5 2068401.1 640245.9 1458673.9 1379333.1 1647210.4 2629852.8 2116107 1262384.7 1869575.5 1091261.8 2179577.9 1912025.3 0 2327164.7 1540207.6 1839894.5 853457.1 936834.8 1035786.8 2373360.5 4322893 0 0 0 0 0 337071.2 2256665.1 1424021.3 3224002 1699567.8 1844821.6 1043316.5 1702139.3 1567288 1282918.5 3042369.9 1252117.4 2194835.3 2389014 3517348.9 1602770.4 1678868.1 2641138.6 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5392993.1 5186966.5 4232997.7 4151984.1 3421717.2 3313590.1 5396309 6129446.2 8086294.9 8116416.5 8014451.7 5630868.6 9195574.8 7731447.7 4190372.6 4085944.6 4237341.3 11035496 362.9697_53.9 - - - - - 362.9697 53.9 4 363.0426_166.5 1268205.8 931913.3 118771.6 1143035.2 1210745.9 756545.9 266928.3 1709692 1916849.1 1244890.2 1425096.5 359100.2 509957.3 1452165.2 1543678.1 689641.6 1443694.1 647139 1962281.8 2084438.3 1489685.5 1575638.7 1016429.8 1528088.7 1440233.1 1861020 703047.8 1579758.2 1589793.3 901942.5 1615735.1 836531.9 1590863.8 1468452.9 275291.4 1167535.3 2143415.6 2224733.3 629442 0 1282830.4 1023496 480304.6 170883 442954.7 411113 1388117.3 887090.6 1474258.1 1186317.5 1458537.6 1973289.7 1698561.2 135694.9 855051.3 1590606 1162662.9 697194.1 961567 1392558.7 631329.5 2472180.6 1729643.2 1051401.7 789578.3 1021426.9 452718.7 519418 1339941.6 1077311.6 1319270.4 507917.2 606274 460843.4 414319.6 579588 1657903 297235.5 1525654.2 222874.7 1210930.3 499566.4 1507638.3 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1205020.5 1849918.4 2004491.4 976636 1655852.2 1750823.7 1614733.9 890759.1 1817526.6 403233.7 1587599 422862.8 2064279.8 1766117.5 902902.9 1651518.9 455360 719474.2 1188661.2 1861304.1 1740374.7 1011327.4 729558.2 947231.3 1541316.7 1141698.6 2204609.2 395737.4 2473422.1 1031456.1 1095987.6 1070274.4 2402383.8 2332625.1 1050878.9 1775121.4 751560.7 276087.4 627633.1 1023829.4 968644.9 325615.7 1009433.9 728894.1 1067286.5 435773.3 641658.1 1056223.5 314077.6 1400950.7 2435629.5 1862235.3 1388647.9 676952.2 1282776.7 1260201.4 629022.7 363.0426_166.5 C18519 Fenoxanil M+Cl Multiple NA 363.0426 166.5 4 363.0426_292.9 835738.2 1639691.9 2021146 2484482.1 1099409.3 862901.7 1327707.1 2664168.1 1542956.3 2195538.6 730660.9 753268.2 1621577.9 1777004 2167402.3 1908158.2 1587874.9 1613766.2 1031821 2208247.7 922399 1753860.6 1754738.5 1914865.1 1253555 1219575.9 2204805.2 948601.2 2920586.9 1308881.4 1059323 1722725.6 1485984.5 1419602.1 2243642.5 2160980.4 2066129.8 1516572.9 2208783.3 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3554156.8 3240351.2 3045852.3 669761.1 1912960.1 1584409.6 950264.7 1411234.1 1244974.8 1209117.3 1591815 2382419 2128189.2 1889502.3 2069964.8 1054576.5 1890854.7 2163662.7 1448842.4 1913687.9 2255963.7 830853.1 1901497.5 2537834.1 1636333.3 1088234.2 1053561.7 916171.7 2056157.3 2430477.2 1993604.6 564240 2379820.3 1044173.8 847938.4 3453926.4 1414186.2 832550.3 1399608.4 2280114.2 1418745.8 1791716.3 1001145.1 2543213.8 904678.1 3400830.3 1984450.3 961263.6 559638.3 2987154.2 2532157.4 2469516.3 415635 1182061.1 2008014.5 1623336.4 1652822.1 1120134.2 1496103.4 1120051.6 1426449.1 1782408.9 874603.1 2038303.9 2744904.6 1113268.9 1233251.7 1384686.2 1512162.6 1279002.6 1771673.4 1025909.5 270777.2 559105.3 881904.3 1553882.9 2526926.7 2480536.7 2220598.2 1822945.3 2199172.4 2991552.6 1625006.5 2005483.6 1510340.8 1202914.1 829091.9 1609956.2 1122431.9 1775479.9 1831021.7 3418617.7 2850429.3 1571475.7 2527515.1 1883338.6 563538.1 2431248.2 2676608.1 1850358.3 791536.7 2974960.6 1712904.5 1589007 1472991.1 363.0426_292.9 C18519 Fenoxanil M+Cl Multiple NA 363.0426 292.9 4 363.1041_77.8 0 2130149.3 2274360.2 2068953.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2402672.8 1487712.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2051610.7 0 0 0 0 0 0 1380012.1 1656887.4 2378804.6 1992198.4 2902959.1 2670198.7 0 0 0 0 0 0 0 0 0 0 138579.2 55624.9 0 0 0 0 0 0 0 0 3392479.7 2956027.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1507644 2331648.2 1983406.4 1070073.4 936888.9 3117119.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2687214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3305704.2 2113419.8 1734654.2 1013789.5 2593122.8 1571832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2485149.9 1559290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3493680.9 3919725.5 706703.3 1166780.2 1747606.7 1479891 0 0 0 0 8718930.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1821611.8 1919630.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2007989.4 1919933.3 1379802.6 0 363.1041_77.8 C00761;C17465;C17466 Coniferin;Parishin B;Parishin C M+Na-2H;M-2H;M-2H Multiple InChIKey=SFLMUHDGSQZDOW-FAOXUISGSA-N;NA;NA 363.1041 77.8 4;4;4 363.1762_226.7 644560.4 161698.6 186429.4 168792.7 505592 438889.6 150346.5 315290.8 325207.7 0 682888.4 658708.2 703274.9 470161.2 473954 295654 531814.3 616336.7 815864.8 0 582464.8 451361.2 1071925.4 365438 984356.3 436396.3 301947.3 1761650.5 628974.8 436599.3 738736.8 469186.7 455027.5 664406.3 0 329360.4 369190.6 792022.7 117875.8 537806.3 208604.1 527212.3 758432.5 560533 138495.3 488593.1 521484.5 328240.8 252743.5 339993.6 259921.8 277243.6 277211.8 204072.6 0 0 826090.6 697548.5 0 679052.7 977653.2 907517 619752.3 0 921001.9 666697 0 183985.6 981535.6 836510.8 903708.7 565813.9 0 0 120877.7 240058.5 0 311831.5 611513.2 859586.5 0 295967.1 0 311095.1 460250.1 0 176276.3 140025.7 442489.6 410202.2 0 171088.5 0 0 683402.9 380318.8 733542.9 383755.4 51360.3 50449.3 171065.8 246429.5 320186 0 0 0 508254.3 0 0 1113459.3 0 0 703741.1 0 519870.9 0 756355.6 0 0 0 0 834623.4 0 265003 0 0 0 0 0 0 0 0 0 0 0 797972.5 0 0 0 0 0 0 0 0 0 0 105878.5 159477.8 0 0 377332.1 282002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564867.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318822.8 0 0 628596.2 126402.7 0 0 0 0 0 0 0 0 1029284.3 0 0 0 0 0 0 0 0 0 0 0 227552.8 480019.5 0 0 0 0 0 0 0 0 0 844608.9 0 0 0 0 0 0 0 0 0 0 131545.2 0 0 363.1762_226.7 C14957;C15023;C18374 3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one;19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate;Clostebol acetate M-H;M-H;M-H Multiple NA;NA;NA 363.1762 226.7 3;3;3 363.1771_68.2 776413.3 191090.8 614747.8 636321.1 94178.3 255158.1 178583.1 96951.2 450600.1 0 757001.5 0 122777.6 117940.5 257952.8 401787.6 301887.2 0 265490 0 96721.4 361105 0 189289.8 0 778298.9 773953.1 613386.2 189563.7 398290.7 149664.4 313414.4 401133 402032.2 151742.9 122805.5 504009.9 119422.2 429389.2 223122.6 1423979.9 394307.3 0 114800.6 346327.7 140751.9 143014.5 203450 680658.4 707902.2 162457.3 313987.6 1024280.8 797630.9 0 0 58460.1 246824.8 0 142880.2 48773.3 582693.9 0 0 259861 0 0 0 0 0 431137.7 55641.7 0 0 761626.6 722296.6 0 399934.8 63586.3 168901.8 0 233618.8 0 152818.8 144907.9 0 0 0 368001.7 0 0 335028.5 0 0 0 122607.5 0 656686 529371.5 296415.1 132705 513761.8 438184.4 0 0 0 0 0 0 0 0 0 0 0 247487.6 0 284360.9 0 0 0 0 99147.7 0 523550.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768258.6 667642.1 0 0 339411.9 179985.3 0 624960 0 0 0 0 0 0 0 0 0 0 1175134.8 0 0 0 0 211409.3 0 0 0 309602.8 184124.2 178669.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433386 653474.3 181893.9 0 304143.1 457490 0 0 0 0 239936.5 0 0 0 898033.8 0 0 0 0 0 0 0 0 0 0 0 406445.2 427713.4 0 0 0 0 0 0 0 0 0 129936.6 0 0 0 0 375776 0 0 0 0 355995.1 328228.6 121292.1 0 363.1771_68.2 C03958 Dacarbazine 2M-H Unique InChIKey=XNSAINXGIQZQOO-SEWXWNKDNA-N 363.1771 68.2 1 363.1941_240.9 0 2962886.6 2410229.6 2229389.2 1234826.3 1431229.1 810283 1471644.9 2183070.5 0 1799815.7 0 1135688.1 966376.9 2001974.5 0 0 1461646.3 0 0 0 0 0 1226920.8 1975768.7 1509419.7 1916430.9 2162907.4 0 0 0 1306454 4432430.2 0 1269657.1 0 0 1226468.4 510124.1 0 632423.6 0 0 1406903.4 0 788302.8 1629364.7 1151555.2 1912577.2 1986057.3 2643069.8 3105827.3 2294640.1 2318431.3 872961.3 808464.2 1671226.3 0 1350273.1 1409316.9 1452618.2 1476144.5 1425353.1 969740 1010937 1547449.4 1200883.3 1589832.3 1051766.8 0 1623316.3 1818997 0 0 3048253.5 2868551.7 0 2494891.3 1428324.8 834463.1 0 1370696.5 2463927.4 1325718.2 1549880.8 486916 0 907901.3 1430471.5 2093323 1034555.1 1294967.8 1766361.2 806540.3 760221.6 1896071 0 2669470.8 3041860.5 3912657 2948778.3 2436332 2484885.9 1012583.3 0 0 1296211.4 1468589 1949493.1 1807143.8 1130728.3 0 1881662.7 1627823.8 2710047.5 1108736.6 1477223.6 1719738.2 1339693.4 0 909553.7 1799204.4 0 2735563.1 0 1580645.6 0 0 1429524.9 1594840.4 869912.7 533293.2 0 0 0 1195534.8 1005377.7 0 0 0 0 0 867651.5 811439.6 1225027 1516694.2 2846530.3 3649658.6 3668182.9 2840156.7 2418559.8 1637642.9 0 0 0 0 0 0 1123384.1 0 0 478974.5 1396845.1 1451034 0 0 0 1580601.6 0 0 0 0 394841.3 2475428.6 2048907.6 0 0 0 0 0 1377625.6 0 0 0 1601919.7 410054.5 0 0 0 0 0 0 1895664.3 0 0 0 2437623.3 2637006.4 2385311.7 3369612.1 2313779.5 1854877.2 0 0 0 0 1241701.9 0 0 1326900 1348885.3 0 1839583.5 0 0 882856.2 2190734.6 0 0 927238.2 0 1557552.7 1802175.7 2036526.3 0 1083911.2 0 878044.9 0 0 0 2727309.3 0 863379.3 0 0 0 0 0 0 0 0 0 1513557.5 1693868.9 2216976.9 0 363.1941_240.9 C15172;C15380 6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione M-H;M-H Multiple NA;NA 363.1941 240.9 3;3 363.2143_216.1 3050376 15143391.4 13171787.7 13025876 3510433.5 3311506.1 1006688.5 2211070.9 2063396.4 8233542.8 21521983.7 0 4642584.4 1317087 4701718.7 2564173.6 3161983.3 6715129.4 20383264.6 10889886.6 6819363.5 4933877 897464.4 14844084 2903119.5 16741648.5 14860524.2 4884351.7 5797520.8 34233517.9 4439269 3303616.2 16443410.4 4773462 2792648.4 22793193.8 17138477.8 2057050.3 1363220.1 4987934.6 513445.6 3625460.6 8837011.6 4257781.2 4210669.3 2583027.1 4077442.1 1555322.1 14510989.5 12755103.7 20472367.9 22133482.5 22122748.9 20529661.4 3055762.7 6539025.3 3740691 7098481.9 0 2901762.5 3601607.3 15471080.9 3123087.7 2857656.2 5071413.9 9825238.8 1839140.2 0 4165710.1 12334018.2 15280995.5 4285111.8 1647625.2 8322592.8 21312886.9 21534799 0 1352224.6 6950199.6 8230529.6 9512015.9 4310966.2 11088820.4 4325827.7 661936.9 2704473.1 1573216 1682166.6 2722649.6 5710154.6 1971987.1 10835893.4 0 2354234 6666716.1 1751590.5 12109889 20566554.5 19080393.3 21419313.4 19587940.2 18645000.1 18090931.8 1333828.2 8653745.7 0 7739367.1 5627035.5 5785156.9 6878496.1 1045390.5 3220303.4 7691984.9 946560 18250138.3 2493391.2 20119822.5 17007066.5 5264047.9 2315722.9 0 24942642.4 4353468.3 17493618.3 7119862.2 8907187.4 4769442.6 1567501.6 12323177.7 2362415.5 638406.5 11985797.4 11361443.7 6383189.9 0 7841834 3116894.1 0 2235319.6 2463161.8 0 4370803.3 0 0 2965675.5 4138162.7 18450032.8 18784756.5 21399726.3 14877611.5 12827265.4 11726641 2576135 16856423.1 6720370.6 2237046.3 2472357.2 4028776.8 2804025.4 5188651.9 3598711 2455425.1 18606573.6 4519114 26245873.6 5910953.1 6135173.9 6334793.8 25128794.3 3677000.6 3000417.2 2657701.4 2535967.7 14250719.6 10012047.9 32741025.4 24701887.1 1915758.3 7153431.3 6525045.9 5508598.3 0 2170533.8 3451343.3 5715513.7 2762012.9 4804389.1 1773837.2 2806953 4358197.7 0 4783547.9 4868207.2 3923830.8 4448688.2 2933662.6 14075270.5 13453994.2 13182076.2 17508076 18884213.3 16593082.6 4038164.1 4194786.5 3858626.4 4490657.2 5266661.1 2367323.8 2112599.6 15583855.2 2237253.1 2071003.3 8951589.6 2853010.2 3401570.3 2912918.4 14345894.6 2954833.9 4616345.4 4707671.3 7645033.2 5586168.6 17238169.9 14208040.2 4398069.9 5815923.8 33440910.4 3590481.5 9611800.1 1881992.3 4927256 2527025.4 4831015.5 5608606.3 0 4155694.7 1159826 9611502 27260777.7 4504934.4 455504.2 5853767.8 3962540.2 13768840.9 11890629.4 18585753.3 0 363.2143_216.1 C05470;C05471;C05474;C05489 Tetrahydrocortisone;Urocortisone;11beta17alpha21-Trihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta17alpha21-triol-320-dione;3alpha11beta21-Trihydroxy-20-oxo-5beta-pregnan-18-al;11beta17alpha21-Trihydroxypregnenolone M-H;M-H;M-H;M-H Multiple NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N 363.2143 216.1 2;2;2;2 363.2177_83 0 117399 234600.1 231039.1 60803.2 0 90611.4 98955 170816.6 0 149719.3 0 44892.4 0 24039.9 0 0 0 175587.6 51884.7 63512.8 76873.6 0 213876.9 42243.7 483638.8 43408.1 329539.6 133753.7 147192 32473 59333.7 253029.7 0 155565.6 212984 200113.5 0 380591.1 40717.5 51170.8 0 0 0 0 0 36669.2 0 361204.8 0 74487.3 0 169993.1 429827.2 0 0 31552.4 45557.5 0 181742.5 0 206313.3 0 0 0 319452.7 177341.9 105997.6 0 0 337408.2 53984.4 88272 0 150696.1 110989.2 0 71569.6 0 0 184320.8 48213.4 0 52787.7 0 0 0 138789.8 98760.3 0 0 306665 0 0 0 42261.9 0 280296.9 73929.9 50358.3 0 43929.8 158617.6 0 0 0 0 0 0 0 0 0 0 0 333656.7 0 257241.5 280573.4 139642 0 0 224756.3 44875.4 277132.9 0 58656.4 113994.8 23666.5 198327.6 0 31347.6 209619 75044.4 190615 0 317021.8 59638.4 0 80734.9 8783.4 0 0 79353.2 276423.1 238667.7 66444.5 177402.7 94973 164590.3 26710.9 171780.9 5644.6 0 100388.5 158652.1 0 0 48244.2 155570.9 98362.4 0 117813.6 144071.4 94401.9 447626.4 290715.9 0 0 147940.8 47375.3 22973.8 71100.4 0 115916.1 222110.3 301894.2 163237 76990.2 0 0 154757.8 0 0 0 139454.9 70313.4 0 0 0 0 0 0 136444.4 58522.6 0 0 216459.8 526843.5 65425.6 122497.6 118337.5 130016.4 0 138513.3 84581.3 0 132800.9 0 0 118236.9 58954 0 0 0 0 60183.5 88003.6 0 0 78943.9 0 0 213965.1 140539.1 0 49393.3 223052.6 0 0 96884.9 0 0 0 0 0 0 0 159805.5 206556.1 0 0 0 0 178743.9 138259.8 97659.1 667784.7 363.2177_83 - - - - - 363.2177 83 4 363.2404_176.5 0 209412 0 0 231012 0 203850.8 281063.7 175427.7 403349.3 444540.3 0 197118 148287.2 352002.8 180412 221970.8 267469.2 0 219042.1 189808.9 0 0 192618.3 160146 0 0 0 0 380841.1 207124.7 240267.2 291113.3 204137.3 217294.9 262789.8 179082.5 180619.1 216229.9 225594.1 143933.2 179942.4 225423 241757.6 492729.7 321556.5 175320.5 188650.7 468822.5 229799.9 206006.1 203708.9 208390.7 188231 586931.8 0 240954.1 271454 0 119539.5 191471.3 239373.3 0 342858.4 230150.8 0 172756.1 227225.2 305980.4 213127.7 0 229662.9 0 0 290250.7 179941 298302.8 0 304630 131111.5 0 147954.8 0 170355.1 255058.6 0 331109.2 196084.4 140590.3 192420.2 204556.4 248717.6 0 225320.2 167907.7 374401.5 334464.9 0 170059 232068 198712.9 290200.1 223564.3 240780.6 253331.1 0 322851.8 203740.9 216274.5 0 272939.9 102629.5 236088.6 0 210016.4 329411.6 239707.9 0 0 145847.9 203000.7 442789.8 364641.2 142254.4 412276 268797.3 150384.2 302206.8 199099.3 225139.3 220712.1 0 194142.4 140283.7 0 177866.8 281054.8 99682.3 0 0 0 339778.5 273134.3 170736 193121.3 326022.5 151953.9 388274.3 180446.8 246083.2 233786.4 152319.2 236772.8 0 393850.8 233181 145874.2 242333.8 0 176628.1 359702.8 200475.4 245574.1 179181.3 0 0 170869.5 176959.9 0 183042.1 225038.6 259198 181046.8 381816.9 141478.3 0 0 166602.8 178677.5 0 537714.7 226805.3 0 142850 342815.9 227330.8 355138.7 0 196530.1 168464.6 287368.2 266683.2 239117.3 362807.8 273645.6 202503.3 193663.6 0 207162.3 195348.6 0 247077.6 249856.8 0 201144.4 265706.9 290311.5 194202 386902.3 0 105982.2 0 208315.6 387583.5 173394.4 159595 0 290734.4 154341.8 224782.4 287969.4 272604.8 252101 117541.5 115821.6 290990.4 0 208662.1 221507 209559.3 274629.9 269663.2 393008.5 181553.1 478919.5 148941.5 255798.4 310682.2 0 186505.9 173737.7 361286.4 302375.2 150169.5 145421.9 221697.2 0 363.2404_176.5 - - - - - 363.2404 176.5 4 363.2518_261.2 8084644.1 4297713.5 5906099.2 5498953.2 6145755 6973423.1 3800297.5 4763883.5 6828231.9 10566040.8 13026394.4 8971773.3 6970347.8 5311987.2 7395959.5 6539716.2 6829932.2 9363024.6 12467714.4 8745431.9 9284875.1 6971826.4 3779648 9850197.9 11578628.3 8467010 7746489.8 8131959.1 8534313.9 11625355.2 7648561.1 9205898.9 8844466.3 9217312.9 8546709.3 7500948.5 9969289.6 10485212.4 4509887.1 8689374.9 1049302.8 10343555.8 8758705 7836689.4 8753442.5 4810338.3 7772141.5 7211073.7 5564460.3 7967208.6 7029078.8 7142232.7 9534902.6 7320550.2 6804032.3 7766981.9 10503922.7 9379865.7 10219134.7 8561239.1 7998335.1 15012725.1 6159352.3 5101441.2 7962946.7 11711923.1 8335748.3 6805682.6 11876754.3 10899225.7 8622019.9 8794988.7 5377917 8533585.2 6690864.1 6091239.1 3551804.6 7247160.5 9908136.2 10977126.1 9320230.2 9298526.9 8892231.7 6647949.3 5935716.6 4687247.2 7046337.1 4584686.7 7511056.3 8012412.5 3836932.2 7074655 5046011.1 7188211.2 8098434.2 6916445.9 9392368.1 5335877.3 5540423.3 3695185 4796262.1 5711210.1 5624305.7 5162745.4 9987230.9 7575088.4 8847164.8 6910669.1 11044007.8 10210117.7 6226438.3 7854200.3 8953063.4 6880582.2 12652584.7 5042346.7 10591555.7 7931233.5 8619636 8654492.7 2037304.1 11282608.5 7672744.6 6254795.9 9313565.2 11128526.7 9758681.1 6817451.9 9662828.7 7798741 4238918.5 10659615.2 9117361.8 9219892.1 6590441.1 7604685.2 7697999.4 4884447.3 9484415.1 11580727.2 5423169.8 7830339 3268350.5 2528716.2 7298912.2 9360322.1 7284809.6 8811512.2 7194518.9 6107976.9 7312807.7 6755017 6955919 5046900.6 15685331.5 5072562.7 9331998.9 7431457.1 6552455.7 9613585.9 6128880.5 5688401.4 8064021.3 10283280.4 8721010.8 15430259.4 8486950.5 8286054.8 7440172.6 7376527.8 8758316.3 5518168.8 6949356.1 10081606.6 6192776.8 6587390.8 10910156.2 6713211.8 11149703.2 6586438.5 7348141.5 5384124.9 6229848.5 9443403.3 9906630.9 6186387.2 7301383.7 6652133.8 6160627.6 7647037.3 2246717.1 6339538.7 7719738.8 9196180.3 8648229.5 5482490.6 9560113.7 8729375.9 5794223.4 6472669.5 5058807.4 6497268.4 10281033.3 9824991.9 6616250.9 8315168.4 9835482.9 7182004.1 6792466.2 8086289.3 7676423.4 9460189.3 9035852.7 6592747.2 9225676.1 8063154.2 13264873 10211344.1 6820913.1 7172834.4 11607652.1 8800057.9 7899314.1 5584845.2 9780092.3 8224396.7 6661295.3 6194827.6 9487071 6936854 11434171 7955412.9 6424807.7 7556334.5 0 7573540.2 1005920.5 10141625 10320426.3 8486632.4 1131211.6 9031582.3 5880681.9 6345879.5 5262260.4 5920039.5 5526848.6 363.2518_261.2 - - - - - 363.2518 261.2 4 363.2542_177.1 426046.8 2673069.9 2476006.9 2581511 275308.1 563640.9 353770.5 681900.4 0 0 1334794.8 518173.8 499879 169684.3 425583.8 478102.5 538253.6 0 868629 579503.9 527692.4 422174.2 362541 1015145 821679 2759965.7 2707928.2 657869.8 0 1202006 618088.8 881477.3 1044978.4 0 386248.1 1176389.8 820750.2 860258.6 580456.9 629649.7 399762.4 0 0 430614.3 527942.4 517588.8 422042.4 657480.8 2439246.9 2447216.8 3095028.6 2224702.4 1945250.4 2016006.5 0 0 0 173991 224686.3 732949.4 0 877403.7 0 0 0 0 600516.4 359154 0 0 789206.1 255547.8 0 0 2093337.4 2175223.6 0 0 0 786640.1 0 270637.3 0 0 55661.3 0 0 0 1036636.8 0 0 215547.9 0 0 0 0 0 0 0 2581919.4 2362593.7 2068200.4 1846820.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493450.2 0 0 240769.2 1885328.5 0 0 0 0 263710.7 0 0 0 0 427590.3 0 313833.6 0 0 512411.4 0 319347.6 0 367545.7 86456.5 375816.3 0 2215772.7 2212383.3 2049610.1 2550691.4 2212285.9 1866230 609104 401316.1 0 393487.4 0 0 0 0 302974.5 591515 0 0 0 0 476492.5 420761.9 420690.3 0 308845 0 476985 2019538.1 1927501.4 493697.5 617214.1 0 0 317096.7 0 0 358237.1 0 515750.1 557226.9 451038 0 0 0 0 0 872011.5 0 0 280756.3 2487176.1 2716963.1 2438667.2 2186128.7 1808764 1841421.4 0 0 0 0 0 0 0 322775 0 0 576398.4 138825.1 0 0 0 0 0 445574.1 0 0 0 1966164.8 0 0 664718.2 0 0 0 0 140374.8 297447.8 0 0 0 378908.5 0 568203.1 0 0 181602 0 2195818.4 0 2436349.1 0 363.2542_177.1 - - - - - 363.2542 177.1 4 363.4174_32.2 2219573.6 258329.6 1177092.7 209186.2 708855.6 2896144.6 1338752.8 1695768.8 815359.3 3078038.5 1466524.9 4428253.7 1726819.6 1525838.1 1815102.2 1568990.4 2561002.7 2530182.7 1120316.4 1634970.2 1767667.1 1638168.7 1305258.2 822742.5 1473223.4 4659361.4 741235.9 4015017.8 827697.5 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60497.6 178617 272251.3 181202.6 114960.6 98949.5 211148.7 139081.9 180485.8 263896.2 120593.8 293362.7 142944.5 240936.1 132222.1 127568.2 355557.8 350118.6 260723 98770.2 208865.3 169193.2 175830.1 227544 178755.6 199306.9 222968.3 201781.7 0 298299.5 46980.7 144544.2 0 113618.4 52969.3 0 0 161867.5 162964.2 201922 291765.8 234644.1 186367 360474.9 0 310323.9 0 308015.8 0 209580.7 163746.6 234192.4 315726.8 159061.4 244595.1 276861.5 241013.6 103268 187433.7 84043.6 179330 131664.5 0 0 92477 0 150756.8 166258.6 127875.5 0 176191.6 149606.8 118934.5 148286.1 144465.3 90925 343160.3 149200.5 214066.3 317346.6 286487 215239.3 190025.6 268428.2 252451.6 115714.6 362727.4 0 244491.8 123236.9 140072.5 299579.2 0 249292.1 194117.1 199203.1 0 292625.1 0 212000.6 272647.6 0 327202.2 265946.3 261803 223356.7 398237.7 364.0421_161.8 C11229 Epoxiconazole M+Cl Unique NA 364.0421 161.8 4 364.1346_28.8 0 0 0 0 3828130.9 0 1580923.9 3907786.3 0 0 3829906 0 0 0 0 0 1046703.1 0 0 0 0 0 4706478.4 0 0 0 0 4275554.5 0 0 0 0 0 2253311.1 0 3626646.2 0 5585270 2073612.9 0 2400099.4 0 0 3303571.7 2277417.9 4203639.6 0 0 0 0 0 0 0 0 0 0 2631903.2 0 4556974.9 3976526.1 0 3442930.9 1789808 4170694.5 2545769.6 0 0 3622722.6 0 0 0 0 0 0 0 0 2776989.9 4086056.6 0 0 1494607.3 2122544.7 0 5170250.6 3893612.9 3096041.8 0 3108988.4 0 4498311.7 1711195.3 0 0 4472880 0 1538447.7 0 0 0 0 0 0 0 2991413.9 0 3878536.4 0 0 0 0 2889593.1 1991803.8 0 1071278.4 0 2533150.9 0 0 5034423.5 0 1979106.6 0 0 0 0 0 0 6049179.6 2656905.2 1988067.8 4991958.3 0 0 0 0 2386230.5 2549587.5 0 4726239.6 5747557 2953180.5 0 3564509.2 3856002.6 0 3443596.6 0 0 0 2485682.5 6886558.8 0 4579489.8 3158381 5223291.1 1108892.5 0 2200227.4 0 0 0 0 2222195.9 0 0 0 0 0 2984631.6 2797215 2437000.4 2518186.3 3026450.3 0 0 3158613.5 0 2103406.1 0 0 0 5004574.2 5871548.6 0 3198958 0 2467980.5 0 3268832.7 0 2879435 2565211.9 0 0 0 2754749.6 0 0 0 0 1023596.8 0 0 4388747.8 3293836.9 2884743.6 2704530.7 2712444.9 3838458.3 4013464.9 0 4996849.5 0 2385904.1 0 4578635.1 0 3792734.2 0 0 0 0 0 0 0 0 2006193.3 6077718.2 1685998 2108789.2 0 0 2957804.3 0 0 0 2277216.3 4670660.9 0 0 2262518.8 0 2412469 0 0 0 0 364.1346_28.8 C02105;C05178;C05220;C09643;C10852;C12328;C17899 (S)-Reticuline;()-Reticuline;(R)-Reticuline;(1R)-1234-Tetrahydro-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;Salutaridinol;56814-Tetradehydro-36-dimethoxy-17-methyl-morphinan-47-diol;Sinomenine;Cinnamoylcocaine;Reticuline;(RS)-Reticuline;Isosinomenine M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 364.1346 28.8 4;4;4;4;4;4;4 364.2161_208.9 0 3132739.7 2894155.9 2888140.4 1172197.7 2268189.5 0 1149885.2 0 1217505.1 5199149.1 0 1309219.5 1106768.2 1567912.5 0 1233823.6 0 2995076.5 1993007.9 1131141 1664123.4 0 4319464.7 1208237.7 3602113.6 3406039.2 1471702.6 2047310.7 7731052 1073664.5 1064493.3 5394451.4 0 1598324.6 5368168.4 4465325.5 0 1420721.3 1555458.2 0 766833.8 1743114.9 1455675.8 925594.6 1181789.9 926135.3 0 3253626.6 3109793.6 4092080.4 3682197.4 5380668.6 4983178.2 1822636.6 1879591.8 0 917818.6 1528209.1 1146021.5 0 4300534.7 1627555.3 875485 0 1955032.7 1413023.3 0 1602678 1141332.4 3321829.8 1032791 0 1515856 5126762.9 4978420.8 0 1213595.4 859955.8 1961682.1 2092849.4 1374994.7 1333518.6 1049372.3 0 1297695.2 0 0 964613.5 0 0 3012123 0 1701535.6 1038465.8 0 2003545 4339011.9 4334434.1 5029343.8 3666661.2 3197016.7 3374655.1 0 0 0 852360.6 0 289360.3 533969.9 1134563 0 867547 0 4407571 0 3748213.7 4225687.8 0 0 0 5175596.2 0 3075959.1 0 1202772.2 0 0 2669001.5 0 0 0 682348.3 0 0 1706782.7 422800.4 0 0 0 906449.1 0 0 0 670171.9 0 3577574.5 4095281.5 3475337.3 1986312.1 1621448.3 1371122.4 0 2664122.2 255869.3 0 0 0 0 0 0 0 2919216 0 5130661.8 1175560.8 0 0 4272339.7 0 0 0 0 1580267.8 1447577.3 6582750.2 3756294.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2046038.4 2019639.2 1670802.4 2458286.6 1573178.6 1691689.8 0 0 0 0 0 0 0 1561459.7 0 0 0 0 0 0 0 0 0 0 0 0 1931938.8 1809826.3 0 0 5732744.2 0 0 0 0 0 0 0 0 0 0 0 4034944.9 0 0 0 0 1909533.8 1776975.3 2457356.1 0 364.2161_208.9 C05470;C05471;C05474;C05489 Tetrahydrocortisone;Urocortisone;11beta17alpha21-Trihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta17alpha21-triol-320-dione;3alpha11beta21-Trihydroxy-20-oxo-5beta-pregnan-18-al;11beta17alpha21-Trihydroxypregnenolone M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N 364.2161 208.9 2;2;2;2 364.2495_240.6 3592333.5 4947878.6 4282065.8 4260797.9 3979961.4 4724409.5 4335246.1 4543087.8 4749168.3 4961851.1 5755452.5 5552292.2 4818417.7 4675246.1 5365119.1 6227855.9 4903153.6 5443807.7 6392401.2 4464381.5 5389144.5 6176413.2 4598335.1 6373147.8 6026574.2 6312103.5 6977704.5 6767246 5839597.5 6246734.5 4949647.9 6708571.2 5510560.1 5133347.9 6953599.7 6346840.4 5470842.8 6542404.7 3874808 3264248 1037717.3 3193259.4 3015788.5 3344737.2 3021808.3 2932100.7 3292651 3614105.4 4380023.9 4091531.5 3741959.7 6553125.1 6306268.1 6435578.5 5701391.1 5877692.6 5476699.9 3976192.3 4420700.4 5960141.3 4875866.3 5260051.4 4695791.1 4795097.3 5024224.5 6561766 2229205 4530376.7 5514892.1 4428426.3 5556915.7 4348590 4992532.4 4855584.5 4348948.1 4447526.7 1622871.6 4549810.7 3693358 6376765.1 5026979.3 5234509.5 4342267.8 3368575 5543902.8 1192904.9 5278909 2484317 4864579.4 4851325.6 2665740.2 4050078.2 4254633.8 4094490.9 3330520.3 4313703.7 2437929.2 4129851.9 4230798.8 4319271.1 4326984.3 5347553 4620495.1 3172816.7 5136160 5365248.3 5464006.7 5090967.4 5026633.1 4455135.8 4483104.2 4765438.1 6694006.6 5784049.3 6387013.3 3662405.2 6231822.8 5142759.6 4850348.6 4818913.1 620828.9 5198521.1 5359541.6 3883174.9 4095130.2 3770481.7 3845842.5 3833992.1 4684147.2 5278333.3 3064764.6 4007456.2 4570707.4 5185590.5 4821859.7 3809610.4 4103071.6 2900533.2 4901448.9 4953822.5 3785614.5 4918066.1 980470.8 1294772 6084976.6 4576167.2 4424253.6 4604440.6 4428222.1 5688199.1 4760314.6 5295811.1 4199748.9 2460434.3 4408621.1 3216896.9 5081278.1 3597065.8 5439914.1 4458203.9 4898519.4 3905323.1 5214748.1 4208673.2 5309220.5 3715574.3 5212063.8 4334695.6 5203795.5 6424946.6 3865721.3 3474477.2 4109189.2 5045079.1 6020494.5 4335053.4 6793708.2 3807419.7 5142703.6 5620716.4 4009481 3529004.6 4243524.2 5504222.5 3412972.9 5391447.5 4376812.2 5586093.8 4117484.5 4342166 0 4176337.7 4684070.2 4565195 4617749.4 4393990.3 5778254.3 4915669.5 5502911.1 3893905.4 4005331.6 3596553.5 4216173 4023178.7 3320312.5 3649443.2 3387916.7 5250482.7 4205220.2 6011421.8 5398997 5120952.2 5080005.6 3232779.5 4658377.4 5908632.8 6112294.2 5123711.1 4226410 5314859.8 5481795.8 5219660.8 4888016.9 5052156.7 4928134.4 4748384.6 4957881.1 3744421.7 4972289.3 4541737.8 5774668.4 6432398.9 3965733.5 4126318.4 0 5536660.9 429477.7 4352222.3 5152039.1 5229786.4 268908.8 5380634.1 4360655.9 6071309.5 5755409 4647885.5 3136570.3 364.2495_240.6 C10768 (-)-Jamine;Homoormosanine M+Cl Unique NA 364.2495 240.6 4 364.2576_155.5 0 439117.6 458908.6 442556.8 0 0 0 0 0 0 106033.3 0 0 0 0 0 0 0 0 0 0 0 0 159199.9 0 456098.9 451890.6 0 0 220334.9 0 245228 155725.7 0 0 259662.1 0 0 0 0 0 0 0 0 0 0 0 0 379326.9 368349.1 506174.7 434806.7 401340.7 387499.8 0 0 0 0 0 109352.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386527.9 406285 0 0 0 0 0 0 0 0 0 0 0 0 106882.1 0 0 0 0 0 0 0 0 354566.1 318213.7 446260.5 440560.3 256073.1 343567.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326503.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375325.1 438917.5 373537.5 357269.1 316280.6 176570.1 0 558244.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88289.8 0 0 0 0 312820.6 259884.3 0 500755.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427913.5 434408 385785.6 466161.3 378124.5 263262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360857.2 330232.5 0 0 0 0 0 0 0 0 0 0 0 0 0 49591.7 0 0 0 0 0 374132.4 325810.5 436054.8 0 364.2576_155.5 - - - - - 364.2576 155.5 4 364.416_32.2 3220570.1 548626.7 366781.9 5459622.4 1189507.6 1652816.5 1592442.1 2343748.8 2185248 2591557.4 1972066.2 1735634.9 1643843.5 1929981.3 1616859.9 1938780.1 3147714.1 4650425.8 2084480 3226724 1810143.3 2470704 1808072.2 2200998.4 2241031.1 1201256.2 1732811.2 1734111.5 1237473 1621507.4 2153333.9 2960001.8 1716449 1881746.2 1761858.6 2059907 1874939.6 1783289.3 2487265.2 1690443.6 1379200.2 1656563.2 1580866 1552780.9 1188588.2 1286070.4 2757461.9 2313560.4 1744737.5 2720151.6 0 0 0 0 1320975.5 1913772.7 2567050.4 3962225.6 1612808.5 2400441.6 1595245.6 2309490.4 4303305.1 2612436.2 761943.6 1274245.5 4160919.8 1776333.3 2489189 2586355.5 1414360.2 1922159.3 1514081.7 1531829.7 0 0 1513882.2 2072088.6 2796535.5 1332826 3068366.6 0 1861549 791916.5 1875325.5 2500182.6 1071779.3 1439326 2310260.1 1980142.2 1605767.8 1571656.3 2140511.7 1876660.8 1359221.3 1830443 1945313 0 0 0 0 0 0 1326079.5 0 1168731.3 3127371.2 3216676.6 3215983.2 4471131.1 2198460.2 2305705.5 3117106.5 1451740.5 1691822.2 1159301.5 2905832 1967557.6 1717899.6 1117061.5 1093137 1539742 1399019.1 0 1900506.8 1652675.8 2722295.6 1297480.2 1351900.8 3692988.6 1948384.3 2506764.5 1596557.2 1490332.2 1834584 1700983.4 1965668 0 4171571.1 1694606.5 2256565.2 1300556.6 1271796.4 1494742.5 1669584.7 1496264.8 0 0 0 3461443 2053945.5 1667597.9 2050438.8 2001294.3 1866769.9 2364870.7 1921606.5 1462822.4 1781185 1301723.5 1858023 1649400.1 1521407.3 1574287.5 2099329.6 4178254 1554149.2 2164624.8 1809114 1702707.2 1894680.9 2179201.3 1943578.4 1299502.6 2966222.8 1222167 1379106.7 2195677.4 1709242.5 1943665.6 1708268.7 1720075.4 2211624.3 1479191.6 1774443.8 1555309.6 2388691.8 1990031.6 2507007.4 1829334 1789926.5 2103348.3 1798824.3 2475579.9 2452740.8 1942404.1 6295183.1 0 270074.3 0 0 3496494 1711817 2058728.6 981474.6 1330109 1795341.6 3938322.9 458836.3 2061691.2 1683316.4 1875484.6 1657832.4 2573852.9 2980458.8 3362090.5 2736715.2 3026175.8 2236180.6 2042958.3 1481980.6 3662754.5 0 0 1739318.8 3567363.3 1462843.3 1838647.3 953921.7 2133902.1 2147084.9 1178337.3 1333435.6 1342011.1 0 590833.7 1682572.9 2382769.2 3105763.3 2312168.5 2336369.6 1305236.1 1297080.3 2288629.4 1183233.7 0 1876219.2 364.416_32.2 - - - - - 364.416 32.2 4 364.7877_23.5 2329590.9 9943825.6 11320573.1 11804362.7 3183866.7 3524729.7 3441384.4 3928570 3555191.3 3136478.2 4087474.4 4012575.9 3237192.8 3462137.3 4876822.1 3423765.1 3625371.3 2969676.4 3795017.8 3422797.9 3767094.5 3537470.7 3274214.6 3545290.7 4318487.5 11030810.3 11183911.7 8766136.8 3780524 4450903.9 4843561.9 3219281.7 5176349.6 3187641.1 4220471.1 3339759.3 4007132 4703858.2 4440148 2978948.4 3045813.1 3619262.3 4022079.9 4010273.5 6269933.8 4334788.2 3626865.5 3746762.3 10883808 10932162.3 8853786.6 11210682.5 12254185.6 10217990.9 3276345.5 4242767.2 4452853.9 3735171.6 3248079.6 3289763.7 4075509.4 3760300.3 4770100.3 3808611.9 3470335.4 3817307.6 3076680.7 4109222.3 4320418.7 4004695.8 3084991 5723397.4 3717764.1 2317053.8 10248263.9 10959489.8 4287335.9 3703001.9 3905624.3 3961440.9 4410563.4 3059971.7 3867638 4001103.7 4178704.2 3410514.9 3087588.9 3107839.3 3605303.5 4931306.8 3525692.4 2699762.5 7551370.9 3542307.7 3386518.8 3220294.8 4621239.5 10785172.5 10359678.1 10103724 9907169.1 9987931.8 9357185.3 3834180.6 4062775.2 3626424.2 4392532.4 4109120.1 4259444.1 3845628.1 4672300.5 3288748.4 3726402.1 4383445.3 3977385.7 3604124.8 4247076.7 4832252.5 4048478.9 3686374.2 2994100.7 4442810.5 4200240.5 10869142 3539593 3506451 4469727.5 2974171 3657626.5 3891293.6 3554059.2 4230620.1 4948790.6 3180040.7 3999946.4 4114127.8 4425678.7 2168601 3283704 3661349.3 3540503 3788569 3934858.5 3782340.2 4708897.1 4558271.8 13053326.2 13827580.3 12425034.9 8476734.6 10680292.6 7553916.6 4746126.1 4053674.5 5275663 2793790.4 3515839.8 3505933.4 4617030.4 4042927.8 3682368.9 3034990.8 3880107 3037654.1 4613516.5 4971671.8 3755038.6 4264818.2 4410851.4 3402097.4 3822143.4 3521562.3 3842123.6 11784965.6 9039378.9 3429695.9 3873937.5 3817576.6 2427607 4514070.3 4493622.3 4151426.9 4679476 3977518.1 3854131 3704530.3 3735155 3842180.3 3461459.3 4107024.6 3280870.2 3857752.4 3657790 4466081.4 3652595.1 3857136.5 14602462 13909602.5 9258337.8 10115481.1 11732775.2 11477265.3 2924745.4 3313729.8 4550487.3 3984263.4 3388464.8 2925007.4 4264987.5 3503199.1 4314468.5 3974689.9 6331533.5 4144203.3 3815987.3 2844654.9 3763512 3315536.3 3917313.4 3969185.8 2720799.5 4199767.6 11899598.7 11195893.4 3008252.2 3902090.4 3844241.3 4141768.8 3834905 4984033.2 3384068.8 4188492.7 4011098.1 3722853.1 0 3790058.6 3181339.1 3678474 4216290.7 3868937.3 4049705.5 3623867.8 3704991.5 10183682.4 9522612.9 9253852.9 3281782.8 364.7877_23.5 - - - - - 364.7877 23.5 4 364.8096_22.9 0 0 0 0 0 1663410.5 0 4547148.8 2850293.8 0 4505233.3 0 0 0 0 0 0 0 2276308.6 0 4246076.5 0 0 0 0 0 0 0 0 2427446.2 0 0 2502829.5 0 0 0 0 5301313.2 0 0 0 0 0 1483333.4 0 1314384.9 1968684.4 0 0 0 0 0 0 0 0 0 0 0 0 3816878.1 2960257.8 2487060.4 0 0 667868.8 0 4222910.3 3275449.3 2467341.2 0 0 0 2258676.7 5782544.8 0 0 2586574.8 698088.2 0 3850120.1 0 0 0 2728465.5 660470.3 0 4073133.5 2280979.6 4621041 0 704544.2 2695616.1 0 2443161.2 0 0 4713474.1 0 0 0 0 0 0 4084354 3890911 2741945.3 0 4075882 2249117.6 2427984.3 4142941.4 0 4451780 1850668.3 279916.4 2694147.4 3902504.8 3395259.9 4030432.5 2193693.5 0 0 343359.4 0 4408297.3 3784491.1 0 2613617.8 2406868.5 0 2020609.6 0 5018261.8 3211019.8 2299482.5 3973895.9 3710740.9 383973.6 1435090.2 0 3873669.3 0 0 0 5172967.5 1674675.4 0 0 0 0 0 0 4616136.8 2428441.3 0 2817883.8 5137067.1 3749578 0 0 3267475.1 975770.6 2593893.8 3113665.6 3274950.2 4944335.3 0 1242250.3 3992095.4 0 0 0 3906797.7 0 0 0 3749125 3599908.2 0 0 2395601.2 0 781010.4 0 3725944.6 0 0 1436627.5 0 3956914 1401367 0 0 0 0 3722595.2 0 0 0 0 0 0 0 3991110.7 0 5132718.3 0 0 5118317.3 0 4882371.3 4728971 1989018.6 2242683.3 1871269.5 1832379.2 4222671.6 1791659.5 0 0 0 0 0 0 1711179.9 0 0 3634187.9 0 2657257.2 2380944.5 0 2123122.2 0 0 1514715.4 1216502.2 2307068.8 4575424.8 1409404.5 3668308.2 3394072.5 3153219.1 0 0 0 1898493 364.8096_22.9 - - - - - 364.8096 22.9 4 364.8114_76 478645 0 0 0 627947.8 954965.7 996150.8 898603.3 778251.6 762971.4 1059774.5 746143.8 756067.5 1008364.8 580763.5 914976.3 926294.9 1039004.6 987291.7 907091.9 870824.6 518530.8 848141.6 1258297 937647.1 0 0 0 868563.3 1060088.3 778281.2 992624.9 1063302.9 632322.4 849589.8 856362.7 1091157 1027607.4 999615.5 1035879.2 857044.5 628312.2 1199394 836492.2 868631.8 1007047.1 601162.1 556827.2 0 0 0 0 0 0 860993.5 1021418.7 879466.1 862821.2 1027413.7 1155118.2 953417.9 1106945 1032168.9 928713.6 916945.4 1164174.9 763450.2 896248.8 854984.8 993203.1 874516.6 668917.4 741328.5 368602.6 0 0 832293 825128.5 812609.3 1146480.1 957343.3 1005351 1156109.5 828674 593300.5 710950 1012290.1 956999.6 892188.9 0 887220.9 1024304.8 272754.5 1019045.9 800777.5 806190.5 805332.7 0 0 0 0 0 0 1042790.6 858498.4 820271.3 919044.4 776497.4 994125.3 1085499.7 698336.6 588513.9 958222.7 906938.5 971960.4 489589.3 1055249.3 636810.9 971887.4 881721.5 893481.2 1279428.3 876220.2 0 1090741.2 674166 1416856.5 572384 992352.5 812151.4 782188.6 891973.5 1076895.6 1052214.3 893221.3 1102388.8 675521 0 786221.3 793214 1085187.4 836956.4 758671.1 649651.5 957170.5 1041096 0 0 0 0 0 0 802037.9 913282.9 1176711.8 606277.4 919647.6 997498.9 774290.6 995660.8 736268.1 658523.2 1121964 1097582.9 1252347.8 1362619.5 951937.4 804882.3 879971.9 669978.1 963812.4 902956.7 1020984.1 0 0 1011462.6 1109764.7 1005751.9 892514.9 912069.3 1035317.1 762205.8 825771.6 803499.2 805599.6 769497.5 997576.6 809471.3 776760.4 890317.3 776759.5 827732.2 466866.9 565180.9 797042 427705.2 0 0 0 0 0 0 761069.1 1245982.9 1095775.7 1164713.4 828481.2 0 916471.3 0 965411.2 1004144.9 568838.7 690915.3 1018210.4 740562.6 1116284.6 1233807 1050429 905460.4 0 773962.2 0 0 1036558.8 891519.5 832140.1 970823.3 870889 935134 571877.4 0 711171.6 889453.1 1031282.6 764105.3 753008.8 548925.2 517131.8 905202.2 791809.1 669026.3 976748.7 0 0 0 787850 364.8114_76 - - - - - 364.8114 76 4 364.8779_25 93978921.2 26011894.6 57664542.3 58523788.9 106078201.3 101037765.8 103933219.2 95366581.5 102452652.2 87461621.1 102612849.5 118982704.4 111582815.8 104959548.3 106757240.8 113110923.1 112353809.2 92610550.7 95818170.4 104274466.8 115760751.4 104561995.9 101850929.1 112403977.4 113224194.7 56353776.4 56648718.3 80817135.6 109769525.1 105039823 107928236.5 99803996.5 111812011.6 109654274.4 56702912.9 112871800.4 103432224.4 113863223.5 100401703.7 108942253 119229576.3 113664728.5 113811756.3 105804113.7 94454715.1 100562389.1 106767037.1 102174871.3 60179166.7 56823420.1 25794163.7 27765400.2 52188504.2 46086239 101908234 110085728.3 110120133.3 112415299.6 108369990 96111266.1 102591563.7 88480637 104713812.9 97301161.5 101941130 102239774.9 102242475.1 109688722.2 108507250.6 103540101 92866557.7 100554664.4 105000760.9 110031309.7 47092799 52464385.7 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- - 364.8779 25 4 364.8965_31.1 2197998.1 0 4544598.3 3557376.2 2807556.5 1151216.6 4469527.5 4028539.6 4334020.4 3812982.9 4469684.8 3362368.3 4345606.8 4763274.2 4754871.9 5170361.6 2052118.6 3377976 3547652.1 4969567.7 5349484.7 3471261.3 5633417.8 3445043.9 5852347.2 1878174.6 3480122.1 2975743.4 1764316.4 4567402.5 4010235.4 4946089.4 5397522.4 5416080.6 1108440.2 5446013.9 4491402.7 3388685.4 4966733.5 4845265.4 6373669.7 4957511.3 5385008.5 2799746.2 3433440.8 3304727.3 3775266.3 5414390.9 2103709.6 3024483.1 2033735.9 0 0 0 3704011 4118722.5 3152996.5 3747918.5 3508117.9 3233310.1 2613649.7 3427290.7 3428905.8 4411695.6 2521884.2 3691983.5 3178125.6 4246875.5 2385598.2 3592173.5 4174871.9 4031604 4287419.5 3872936.7 2502006.9 0 3641302.4 2980668.7 2590411.5 3778120.1 3813344.9 2948171.4 3267322.3 4174154.8 3432999.8 3903079.9 4324834.6 3820662.1 4279323.6 3866802.5 3620643 4301690.8 3524892.9 4341508.3 4416034 4299948.8 3331190.6 2743247.7 0 13458499.3 1982855.3 2758559.4 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0 0 0 0 0 0 0 0 0 0 0 8109526.6 0 0 0 0 0 0 0 0 6804188.9 2583670.7 0 5934170.7 0 0 0 0 0 0 0 0 7054722.1 0 6981678.4 0 0 0 0 0 0 0 0 6178194.9 0 0 0 0 0 0 0 9150938.2 1816648.9 1935100.2 0 0 30786864.2 31471194 0 3095333.6 1719887.9 2725331.7 0 0 0 0 0 3024858.6 0 2013546.5 0 0 2171748.8 0 0 0 0 0 0 0 0 2083110.7 0 0 0 1478535.5 2617110.7 0 0 0 0 0 0 0 3175335.9 0 0 2779648.8 5003657.8 0 586645.8 0 0 364.9028_27.3 - - - - - 364.9028 27.3 4 364.9067_113.1 1219188.1 620681.4 404312.5 450494.8 1645029.9 964384.1 1583311.8 2041558.4 1836323.9 1150660.9 1488151.1 2346215.9 2606201.3 2529320.2 911321.9 2551898.3 2593118.1 1623047.3 1650733.1 2438846.5 2426072.9 2244156.2 2273951.8 2054693.9 1616395.8 286294 370033.1 1661563.8 1873286.8 1146250.9 2155636.6 1483405.8 2034419.6 1940646.4 2070270.9 1576125 2100952.7 1381030 2149810.4 1783359.1 1337183.8 2151528.3 1767939.2 2094548.8 1999002.7 1786968.5 1126212.9 1836379.7 527106.5 675703.7 421777.8 507135 576297 471623.9 1726553.3 2289198.4 2183267 1163640.3 2396074.3 1173359.4 2217393.3 1642170.9 1231764.7 1408675.2 2040086.2 1459346.5 2067213.6 1644677.8 1633193.9 1610728.8 1588952.3 1789495.4 1213019.6 1632696.8 513300.9 394871.5 2117833.2 2017967.1 1168424.5 2215190.8 2206693.4 1194630.9 1562931.8 2495870.4 1797817.1 2424100.1 2426947.4 2685890.9 709781.4 1614205.3 1524344.5 1922514.5 1482989.9 2510889.2 1744607.9 2444875.2 1485958.4 582782.8 509840.9 650858.5 762726.2 664578 541162.9 1143746.6 1088460.1 1623139.3 1375189.8 1374074.1 1719300.8 995858.9 2272187 1936359.4 1648205.6 1877607.9 2231024.4 2639052.2 1233307.9 1944542.1 1463273.7 1081145.7 1427426.5 932308.5 818831.1 916552.9 2376668.4 1861659.7 853923.9 2612789 1953303.9 2499227.9 1850013.6 1103101.6 2300443 1424644.8 2563986.1 844526 1429323.8 2874480.3 1825868.8 1071476.4 2480721.9 2415919.4 2423949.7 2169087.1 1387944.4 1865523.9 546166.3 605765.6 758258.2 761111.5 823940.8 725612.1 448593.1 1338601.1 1920678.5 1753868.6 2778370.2 1797911.1 2419773.2 756600.5 1758691.5 2505843.6 2418857.9 1942902.2 2022550.4 1512793.2 1069524 2027658.4 2255072.4 738446.7 2477134.7 1739901.2 2275192.3 726784.8 562372.3 2119957 2005505.1 2077624.3 1465637.2 1385840.1 1885347.4 2205851.7 1331812.8 2198570.6 1537162.5 2218335.6 1833911.8 1762239 1992629.7 2157301.7 1867828.3 1335876.7 1284129.1 2068048.9 704460.8 1398393 114308.7 1126909.1 593304.6 827929.7 472277.8 475143.9 956187.7 2295518.5 2158614.7 1768554.5 2251253.4 1299999.8 1957716.3 694406.1 1378004.2 2030038.3 1156188.1 1338943.1 2004713.6 2028374.1 2055714.4 1732949.1 1825604.9 1507329.8 1010376.4 1461968.3 560511.4 554260.7 1744906.3 1487434.3 1986346.2 1041592.8 2498482.2 2335237.2 2028758.7 1127843.5 2528153.4 1713409.5 1833978.5 1813568 1676635.8 1560604.8 1324880.9 2420738.6 2406669 2320817.4 2397314.5 395980.4 721215.2 946494.4 2247749.3 364.9067_113.1 - - - - - 364.9067 113.1 4 364.9147_37.7 692196 0 0 0 0 0 1268369.6 0 0 934296.9 0 0 0 2375207.4 0 0 0 0 0 0 0 0 576458.2 2167158.7 736925.5 0 0 0 2609349.5 0 0 0 0 0 872336.6 0 2370772.7 1338990.9 0 2595882.4 0 0 0 0 0 0 0 587357.9 0 0 0 0 0 0 0 0 0 0 0 0 3609153.3 1584098.2 0 0 0 0 0 0 0 0 0 907476 0 0 0 0 919814.7 1867810.3 0 0 0 0 0 0 0 0 0 0 1402588.9 0 860199.1 0 0 0 0 0 0 0 0 0 0 0 0 1831885.2 0 0 1067507.6 0 0 0 0 0 0 0 0 1226563.5 1299707.4 0 580203.6 0 0 0 0 0 0 0 0 0 0 0 0 376394.2 0 0 0 0 929456.4 0 1911962.4 0 0 1632713.6 0 0 1036575.7 0 0 0 0 0 0 0 0 1100624.3 0 0 0 0 0 0 0 3426314.6 0 0 808367.2 1184460.9 0 0 1448467.7 0 0 1046263.2 0 0 0 1606099.2 0 1402603.1 0 0 1260732 1119133.9 1172212.1 960899.2 0 0 0 902595.9 1567014.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437322.6 0 1302438.1 0 0 0 2225696.4 2627111.5 1318944 0 1202722.5 0 0 1018768.7 846132.8 1316772.8 0 1099561.5 0 0 0 0 0 1414071.5 308359.4 0 1071644.9 0 1694194.1 0 0 2513834.3 940455.8 1637537.8 0 2266188.4 140803.7 0 0 0 0 398519.1 2097925.2 364.9147_37.7 C13622 Dibromobisphenol A;33-Dibromobisphenol A M-H2O-H Unique NA 364.9147 37.7 4 364.9607_25.2 0 0 0 0 1225159.9 3071250.3 3581379.1 2109924.5 2195163.6 3604302.3 2648542.5 1157064.4 2160191.2 2699179.6 1933400 0 0 2793676.9 6470331 1388018.8 5605575.5 2892304.7 1945987.9 2021500.9 2142207.4 0 0 3579891.7 2876050.3 2393360 4694851.4 2520448 3161190.7 6374175 0 2762437.7 6547996.8 0 5279390.3 1633320.1 0 2299492.6 2606799.9 2065028.2 10890239.6 0 1550373.3 5664637.8 0 0 0 0 1292046.5 0 6640493 0 3636461.7 1536926.7 0 0 3932577.2 2007728 0 1116428.9 0 2175173.8 0 0 3486607.7 6639105.5 1809439.4 1378538.9 8833698.5 2687594.6 834218.3 3954521.1 7872932.5 1277714 2869055.4 2464713.1 944133.7 3934847.9 1839131.5 4194143.1 3412756.7 1707119.7 2133144.1 4802405.4 3015769.7 3107460.8 3017952.7 2765851.5 0 3459200.5 2739053.6 2229667.2 1959280.8 6856178 0 0 0 402643.1 0 4090189.1 3925983.3 2649285.3 2203135.9 557765.9 3085100.7 3036841.7 3274877.2 4004068.8 1737108.5 4634139.8 9101137.6 3257025.9 3310357.4 1501524.4 1718230.4 7118181.8 0 2211645.4 5599160.9 459039.7 5846199.3 1959977.9 959472.8 0 3930979.2 2413879.1 0 3653699.8 3057114.9 1439098.6 0 3068541.2 2301863.9 0 0 1985662.9 5000580.2 3717266.8 0 4478326.7 3641306.1 1265174 0 0 0 0 0 0 4360548.8 5644227.5 2757248.6 0 0 0 0 0 5882894.9 2479440.6 0 2646591.1 4403445.7 4122002.1 1138610.5 0 5900131.3 0 2520228.5 6200010.3 0 2049912.8 0 4321665.6 470537.3 0 7025662.4 0 0 2536451.1 2839251.9 2621280.7 4189897.4 3432677.2 2400307.9 2124095.2 4409405 1113458.9 0 4499213 201322.5 2616516.3 3407384.4 0 0 0 1186930.7 0 0 0 424364.2 0 5113183.1 3385949.5 3451423.1 4695120.4 2836215.6 0 0 0 2137879.9 0 1397199 0 3583392.7 2007541.4 0 2694322.2 2653395.3 384269.1 0 0 0 4091545.9 3245942.1 6142676.1 7831451.5 2308609.6 4667516.9 3819850.3 0 0 33767.8 6661803.5 0 4042947.3 5335257.7 2231575.6 2832508.1 0 4550624.3 1047354.9 2558941.2 0 3901746.6 364.9607_25.2 C18964 Athidathion M+Cl Unique NA 364.9607 25.2 4 364.9675_98.2 182738.2 216095.7 0 276991.9 349493.4 0 222645.2 0 0 0 335488.8 309613.2 233470.5 224077.9 340731.2 0 0 0 0 232299.4 0 0 322455.7 309970.9 238445.5 248345.9 0 0 219867.4 0 0 0 0 0 239562.5 0 0 0 0 180428.8 264482.5 247190.4 0 323259.4 6949253 382498.2 318522.8 409301.6 0 0 0 0 0 0 0 518729.2 0 451651.1 0 437584.9 469032.9 0 0 0 0 584181 0 0 0 0 465390.8 649503.1 612369.8 0 469958.5 472366.1 413167.9 563118.9 645014.6 542054.3 619927 0 651477.3 552313.2 449113.4 639855.2 0 602899.1 573639.7 598511.6 685731.8 516549.6 443060.5 0 492129.1 334261.8 415217.4 0 0 0 0 390090.2 0 114897.7 99335 0 82977.2 85767.3 103926 84065.5 0 0 84689.7 0 0 0 116804.7 106129.2 2488146.4 67701.7 66794.7 0 0 0 0 0 0 89819.2 86963.5 157254.2 0 9762739.1 0 0 0 80477 0 0 95558.9 159045.4 96360.4 106314.5 110112.2 67179.9 0 0 0 0 0 0 4657964.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4476054 6234267 0 0 0 0 3558843.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184507.2 0 0 0 0 0 0 0 0 0 0 0 0 0 108080.1 0 0 0 0 0 0 0 0 10454.3 0 0 0 0 127414.5 0 0 0 0 0 0 3737210.8 0 0 0 0 0 0 0 0 22910.9 0 35809.5 364.9675_98.2 C14389 111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor M+Cl Unique NA 364.9675 98.2 4 364.9977_36.6 0 0 0 0 0 0 0 1365549.8 0 0 0 0 0 1081270.5 0 0 0 0 0 0 0 0 0 0 362190 0 0 0 0 0 0 1682564.7 2143609.8 0 954731.5 704329.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2361881.2 859381.8 0 0 0 0 0 0 0 1343037.7 0 0 0 0 0 0 0 0 0 0 0 0 593806.1 0 1555197.8 0 0 0 1853365.5 0 1765044.2 0 0 0 0 0 0 0 0 913729.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002906.3 0 2221320.7 0 0 0 0 647856.2 0 0 0 1469440.8 1200470 0 0 809297.1 0 0 0 0 0 0 2792641.6 975310.9 0 0 0 0 0 0 0 0 0 0 761556.9 0 0 0 0 0 0 0 0 0 0 0 2211530.8 0 0 0 0 0 0 0 0 0 1845821.1 0 0 809046.9 0 0 0 0 0 0 0 0 0 717925.6 0 0 1523093.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1133683.7 0 989154.1 0 0 551408.3 1226433.6 728901.6 0 0 939954.9 0 0 0 0 2754866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1144568.7 0 1558161.3 0 0 0 0 0 0 0 0 364.9977_36.6 - - - - - 364.9977 36.6 4 365.016_33.9 0 7368647.6 6104461.1 5736831.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6996374 6578703.6 0 0 0 0 0 0 0 142633.4 0 0 0 0 0 0 0 0 0 0 0 0 0 4453090.2 4990515.3 8262799.1 8817269.4 6473589.5 7008967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5637223.2 6254594.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4296001.1 4562821.7 8698940.1 9010320.2 5580993.4 6127208.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5176461.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5572173 5606582.3 8838732.5 9479048.4 6700192.1 3534862 0 0 0 0 0 0 0 2941529.7 0 0 0 0 0 0 0 0 0 0 0 2109626.7 0 7240276.6 4902787.2 0 0 2810726.8 0 2878716.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6693755.9 6435142.1 10629793.4 10024403.7 8218803.7 7208594.3 4597467.3 0 2546229.3 4325551 0 0 0 0 4155829.8 2697879.4 0 0 0 0 0 2870294.2 0 3428364.7 0 0 8294028.6 8921808.1 0 0 0 2354763.8 0 0 0 0 2255832.2 0 0 0 0 0 0 0 0 0 0 6619018.1 6507288 9788766.2 0 365.016_33.9 C11719;C14426 L787257;Acephate;OS-Dimethylacetylphosphoroamidothioate M+Na-2H;2M-H Multiple NA;NA 365.016 33.9 4;4 365.0618_58.9 2254774.2 0 1822456.5 1852037.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2013884.8 2115515.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2156471 2212514.9 667901.2 0 2039572.4 1354938.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041794.6 1896895.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1714206 1461735.8 0 0 1581794.3 1200799.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1923419.9 1723697.1 0 0 113367.5 0 0 0 0 0 0 0 0 1049093.9 0 0 0 0 0 15519028.4 0 0 0 0 0 0 0 0 0 0 0 855629 0 0 0 9824803.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349522.7 256831 0 0 1581987.5 1446018.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3717949.9 0 0 0 1384145.3 1535161.4 0 0 0 0 0 0 0 0 3477574.3 0 0 0 0 0 0 0 0 0 0 1606143.6 1479229.2 0 1747228.5 365.0618_58.9 C06188 Salicin 6-phosphate;Salicin-6P M-H Unique NA 365.0618 58.9 3 365.1202_173.1 673540.9 345424.9 440664.2 425490.2 1082875.3 400900.1 405002.3 388120.2 388809.5 428768 407973.3 415089.8 403021.3 413962.1 417314 417246.4 411277.8 417393.6 372569.9 432267.6 419384.2 421717.5 421084.4 424842.1 424858 0 378325.4 0 403061 405821.5 423352.2 443423.5 0 418794.8 560217.8 0 421945.9 423371.9 0 472492.6 545538.5 416517.5 456124.7 735373.7 733245.6 654735.4 756321.2 816941.3 358723.1 346878.8 671931.7 264616.8 287208.8 277723.1 481607.7 464892.2 476068.5 525529.8 440343.4 472856.7 510799.1 462323.3 445204.8 389128.6 433730.5 772290.9 521384.5 591630.6 469111.6 499973.7 499611.1 482442.3 440696.6 518245 353741.3 340279.4 511622 427223.5 454593.2 408980.6 390715.5 465139.1 601206.8 525607.8 574128.7 515985 517447.7 534786.6 621686.8 492483.1 771736.6 521857.3 564926.6 635162.2 486982.3 460656.5 400502.9 352131.1 358308.5 275845.5 341051.9 330721.6 320507.5 237215.6 438648.4 452059.3 505440 455276.1 442916.2 521204.8 477550.5 459020.4 452878.2 532159.6 483102.6 463252.9 473022.9 440174.4 0 450565.2 519233.4 508533.7 482646.3 353590 544417.3 0 715710.4 549937.7 395854.1 476116.3 440417.6 436560.1 570205.8 464372.3 510142.8 314631.1 422024.3 0 396372.8 1082848.5 718090.7 394624.6 709128.3 696021.4 527804.6 317083.3 343240.5 266121.5 332857.6 455418.4 256156 491923.9 135354.6 249091.9 1014333.2 171703 521578.7 540153.7 538155.5 575547.7 523731.7 497212 526692 545094.1 563595.8 0 520355.6 687777.4 272679.7 415286.7 584496.7 502861.6 496642 320136.3 394936.3 526225.1 519107.2 304647.3 389864.6 563639.1 509760.7 401960.6 461355.4 570243.1 553523.3 532514 656386.6 472282.6 511285.4 493500.1 535083.7 568988.2 507535.6 373242.4 357986.5 454108.2 559047.5 0 349136.8 314403.3 400490.4 319547 398698.7 355739.2 518385.7 585442.3 636840.6 387981.4 440271.5 548785.8 557359.5 0 353562.5 531644.3 496775.1 403655.8 467258 551519.7 406911.3 494507.8 574139.9 459167.4 358522.8 336747.3 502497.5 511682.5 473157.4 450203.4 517936.6 557792.2 466638.4 570893.6 548700.9 555938.1 559934.1 645549.2 513724 747043.3 359012.8 617214.6 586878.6 598185 505101.8 301908 261326.2 245587 476764 365.1202_173.1 C08504 Macrozamin M-H2O-H Unique NA 365.1202 173.1 4 365.1409_24.2 6571631.7 3950353.6 6714154.7 5502533.5 12033307.9 3858128.2 10015460.3 7508726.5 8670795 12979980.2 13624717.5 7071209.4 6744308 7978201.2 8100964.9 8791299.9 7786746.2 4497781.7 5433395.7 7657879.6 6942072.6 10036349.9 10086227.8 6998499.6 7279917.8 5345794 5763339.7 6142893.4 9879311.2 5738849 9732161.9 7117305.2 6927563.3 7614256.7 7777674 6222646 7894231.3 7101313.4 8055601.2 5145433.5 8035324.8 5575644.2 6339985 10861154.8 20272384.2 8505217.6 10745466 12629198.3 3909298.4 4246609.3 4282950.7 3390282.8 4399156.3 3781536.1 10915426.4 12438034.7 8053195.3 4644258.1 11831276.1 8288583.4 6756618.6 7592897.2 12366079 13715321.7 9058470.4 8761486.5 9167616 11692531.5 9378290.8 4562661 3797756.5 5192795.6 6954123.2 7693618.6 3683566.2 8218370.7 7103733.7 11635574.6 10459543.9 7068559.5 8184566.5 12816749.6 7785528.3 10197133.5 11715130.9 11925216.8 8351878.6 7821072.2 4921454.6 6636207.9 10362969.8 7632965.5 5844545.8 8222948.1 4765786.8 10839493.1 5570786.9 2998918.3 3185855.7 5060648.9 3802738.3 3222753.4 3684258.3 6319807.9 7773261.5 10775339.1 5581583.3 5252147.2 5361045.9 7734196.9 10456593.7 10644020.9 7479551.7 6269134.4 12785566.1 13245876.9 6315739.4 8743459.5 6115575.8 7316402.7 9091072.1 6611680.5 4921746.6 7509381.6 6675975.7 4915071.7 6481453.4 8120345.1 14517653 8240957.3 8707663.1 8970202.9 7217846.5 6777630.9 7402235.3 9639882.1 7817862.1 8605672.3 7709111 11856977.1 13895243 12107083.7 11374356.3 10113695.7 10196664.5 10569376.1 8604707.9 4714313.8 3093812.8 5162828.8 5800422 4915625.9 7665240 5900482.7 10712541.8 3554877.6 14693704.1 9336435.7 12873172.3 6561700.9 8492497 5628956.6 9038305.4 6998435.3 5026745.3 2811842.3 7185993.1 11550518.4 6695394.6 16210246.8 9777818.4 5595173.7 7713128.9 4006455.9 4125505.7 8936678.8 8513383.8 8035299.7 4385898.6 10700721.9 5371327.9 5941966.2 10514410.9 10608267.3 11962554.9 6456258.5 10098938 5678562 9318695.4 6113105.3 5835716.7 8367205.5 9439585.1 9692291.4 6409750.2 10330773.6 10689784.1 10404923.9 2377264.6 3550475.3 3867368 3807032.6 8764892.8 11530504.8 8853217.6 10395852.2 11703983.9 8128513.8 8505579.1 6840915.3 8347731.7 10063448.9 5077262.5 11192051.1 7121603.7 12986949.5 6966272.3 10238697.7 6551124.1 8831981 9491397.3 8308583.7 4688618.2 4460317.8 12700968.8 10697186.3 9438646.1 9146915.3 12732155.2 11029778.3 9364084 10784127.5 7937462.9 9182999.3 1477282 9559212.5 5926875.5 11115671.1 5613589.6 5059153.4 6808180.6 6799871.4 8487809.4 2993568 2894406.9 4047794.3 3766167.6 365.1409_24.2 - - - - - 365.1409 24.2 4 365.161_43.8 0 0 0 0 363167 0 0 0 416610.5 0 0 724362.6 0 532234.2 0 449178.2 0 468079.8 583159.6 0 0 0 0 647266.8 0 0 0 0 0 2008855.1 500289.3 0 0 0 926678.4 0 785818.5 0 0 181244.9 390002.9 815202.8 0 0 525276.9 0 635588.9 1151032.7 0 0 0 0 0 0 621561.7 0 313209 0 0 0 445549.4 0 0 492775.6 517510.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1261955.3 0 0 0 558026.6 345384 366636.7 0 0 0 666403.9 1446149.9 390124.8 0 0 0 0 0 0 0 0 0 0 0 1197745.1 1164857.4 0 0 0 322307.2 0 874836.9 0 0 1027988.9 0 424955 0 0 269408.5 0 283084.6 561923.4 0 294681.5 0 0 404160.8 875057.4 303602.9 874779.2 0 339038.4 1641229 724602.2 432224.4 0 0 0 0 786675.9 0 316087.1 299497.4 1008672.3 0 0 0 0 0 0 0 0 0 0 0 0 1083085.5 569530.1 0 1237298.9 484050.4 0 0 493640.2 0 0 0 0 0 0 0 1098916.2 0 0 455975.6 0 0 0 0 0 0 341325.8 0 791954.7 595197.8 633547.2 692154.2 0 79928.1 298326.2 0 0 1121483.1 525788.8 0 0 0 0 0 0 0 0 690570.2 433789.6 0 0 0 235496.8 0 1013205.6 0 0 316423.2 0 250340.3 0 1043730.5 0 374131.5 1312825.6 0 0 0 0 345152.6 851282.3 0 0 635565.7 972921 0 0 0 0 0 0 641681.7 0 168288.6 0 595418.8 1333885.1 0 0 0 0 365.161_43.8 C09521;C09662;C17790 Orizabin;Diacetoxyscirpenol;Dehydrocorydaline M-H;M-H;M-H Multiple NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA 365.161 43.8 3;3;3 365.1961_50 0 1759057.3 2359547.4 1689950.4 0 0 0 0 0 0 13250998.9 0 0 0 0 0 0 0 1563172.6 0 0 0 0 1462660.4 0 0 1763911.5 3223488.6 0 11780642 0 0 1841759.5 0 0 4158383.1 2077052.9 0 0 0 0 0 0 0 0 0 0 0 1696419.5 1526075.6 1696336.3 3863059.3 2460303 2523469.4 0 0 0 0 0 0 0 2733171 0 0 0 0 0 0 0 0 3752557.1 0 0 0 1866676.6 4062697.3 0 0 0 0 1151605.4 0 0 0 0 0 0 0 0 0 0 1263255.3 0 0 0 0 0 2942977.6 2380730.7 4195305.6 3963721.3 1493430.4 1601650.2 0 0 0 0 0 0 0 0 0 0 0 1960138.4 0 2272549.7 670682.2 0 0 0 2880656.8 0 3317058.1 0 0 0 0 0 0 0 0 0 0 0 375721 0 0 0 0 0 0 0 0 0 0 6697755.7 4862868.2 4942994 5051167.8 1694500.6 1347911.9 0 622550.3 0 0 0 0 0 0 0 0 0 0 2588709.9 0 0 0 2007266.5 0 0 0 0 1954103.7 2460291.1 1714114.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10478503.7 7029426.3 2597313.9 5653808 983559.3 1601726.6 0 0 0 0 0 0 0 936682.8 0 0 0 0 0 0 0 0 0 0 0 0 1620597.6 1798636.4 0 0 7862851.7 0 0 0 0 0 0 0 0 0 0 0 3710199.7 0 0 0 0 1896175.1 1705294.6 4883624.8 0 365.1961_50 C05950;C08758;C15381;C15438 20-COOH-Leukotriene B4;20-COOH-LTB4;20-Carboxy-leukotriene B4;512-Dihydroxy-delta581114-eicosapolyendioic acid;Chaparrolide;6alpha9-Difluoro-11beta-hydroxypregn-4-ene-320-dione;6alpha9-Difluoro-11beta-hydroxyprogesterone;Bis(2-butoxyethyl)phthalate;beta-Butoxyethyl phthalate M-H;M-H;M-H;M-H Multiple InChIKey=SXWGPVJGNOLNHT-VFLUTPEKSA-N;NA;NA;NA 365.1961 50 3;3;3;3 365.208_247.5 919175 3000759.5 4368318.7 3648660.3 2421518.3 0 2325229.8 0 0 1401245.9 2921062.8 2090799.5 0 0 1687580.3 0 0 0 0 917027.6 1369442.7 0 1844956.6 0 0 5476016.7 1837532 5100616.6 0 2165010.4 0 3501743 1682998.8 0 0 1035937.8 1717623.4 3822226.5 0 0 1142873.3 0 7173663.8 0 0 0 0 0 3189910.9 6015398 2488700.4 7731565.9 6179522.4 1021626.7 2059532.2 2057163 0 0 3356117.6 0 0 0 0 0 0 0 0 2206934.2 0 0 623337.6 0 0 0 2103672.3 3305454.9 0 2199685.9 0 3854529 0 0 0 0 1347552.8 0 0 0 0 0 0 0 2227678.2 0 0 0 0 1270146.9 2410326.5 4704165.5 4088963.6 2301865.9 3145799.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1317916.5 0 0 0 2126749.6 0 2288004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2746845.2 4551502.2 5518341.2 2928386.8 4397187.2 2174704.4 0 0 0 0 0 0 0 0 0 0 310945.2 0 719408 0 0 0 0 0 0 0 0 3518480.8 2250359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3369230.4 7287387.2 3003153.8 3823419.4 3054488.6 4415931.2 0 0 0 0 0 0 0 0 0 0 303248.3 0 0 0 0 0 0 0 0 0 5313194.4 4672014.7 0 0 110858.2 0 0 1155073.2 0 0 0 0 0 0 0 0 1961532.6 0 0 0 0 3692652.5 3313860 3410974.7 1299866.9 365.208_247.5 C18781 Diafenthiuron M-H2O-H Unique NA 365.208 247.5 4 365.2098_69.3 1378941.9 3916684.6 6805633.5 6371075.7 944864.6 0 0 1297232.7 0 997301.1 1214391.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6460579.6 6936545.6 0 0 1023867.4 0 0 996864.6 0 0 0 1116372 0 0 0 1586073 0 0 0 0 1387592.3 0 0 6900885.7 4573917.1 3801376.3 3414806.8 5148688.7 6684154.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163697 0 0 0 6433113.1 6084000.6 0 0 0 0 0 0 204827.4 0 290309 0 162016.6 0 0 0 0 0 0 0 0 0 0 5221926.8 4418263.9 2757317.3 2298932.4 4680559.5 4974723.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27866.9 0 0 4776542.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14220.5 0 0 0 6780368.6 7014986.7 2853828.5 2177476.8 4761267.9 2741649.8 0 0 0 0 0 0 0 0 0 0 155462.2 0 0 0 0 0 0 0 0 0 0 5288144.9 3475962 0 0 0 0 0 300974.1 0 0 0 871157.1 0 0 0 0 0 0 0 0 0 0 0 7769490.9 7486889.1 2360946.1 3045229 5376277.7 5429569.8 0 0 0 0 0 0 0 0 0 0 405933.4 0 0 0 0 0 0 0 0 0 6067428.7 6103463.4 0 0 343474.1 0 0 0 0 811111.1 0 0 0 0 699494.7 0 0 0 0 0 0 5460070 5129020.5 3129949.1 637067.5 365.2098_69.3 C14833;C14835;C14837 91213-TriHOME;9(S)12(S)13(S)-Trihydroxy-10(E)-octadecenoic acid;(10E)-(9S12S13S)-91213-Trihydroxyoctadec-10-enoic acid;91013-TriHOME;91013-Trihydroxyoctadec-11-enoic acid;(11E)-91013-Trihydroxyoctadec-11-enoic acid;910-Dihydroxy-1213-epoxyoctadecanoate;910-Dihydroxy-1213-epoxyoctadecanoic acid M+Cl;M+Cl;M+Cl Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 365.2098 69.3 2;2;2 365.2334_69.1 6371.7 0 109292.4 46852.5 0 0 0 0 283482.1 51633.7 269777.9 89846.2 0 0 0 0 0 277020.4 194165.6 0 61200.9 203279.6 93864.2 149675.4 0 142412.9 44930 117423.8 0 95477.8 151288.3 0 218927.9 0 0 221833 116329.6 0 0 0 0 144712.3 0 0 0 0 0 40131.7 191981 0 0 54365.8 196250.9 18706.1 0 0 0 0 0 0 0 252043.7 0 0 0 0 0 0 0 0 209995 0 0 0 77203.4 93061.3 0 0 0 0 206806.9 0 0 0 0 0 0 0 0 0 0 0 145655.6 0 0 0 0 50877 42401.2 37380 110119.7 0 4411.1 0 0 158641.6 0 0 0 0 132314 0 0 0 165434.9 0 266017.2 215077.6 0 0 0 239303.9 0 154488.5 0 0 0 0 0 0 0 151862.5 0 0 0 0 0 0 0 0 0 0 0 125925.9 0 0 92131.3 54413.9 0 7301.8 28928.7 44693.6 0 130115.3 0 0 0 143596 0 0 256489.3 0 136309.2 7949.9 187775.8 0 0 0 222398 60836 0 0 68304.7 251052.5 44587 176938.2 0 0 0 0 0 0 0 0 0 0 0 149713 0 0 0 0 356595.6 0 137257 0 77486.9 103914.4 49455.1 42628 68207.5 98801.5 144051.1 164787.9 0 0 364477.2 0 0 0 0 123647.8 81854.9 0 0 0 0 0 0 0 0 0 92214.2 46624.3 0 0 252550 0 0 0 0 0 0 0 0 0 0 0 200736.8 0 0 0 0 54498.2 69536.8 27139.7 0 365.2334_69.1 C05472;C05481 Urocortisol;Tetrahydrocortisol;5beta-Pregnane-3alpha11beta17alpha21-tetrol-20-one;Cortolone M-H;M-H Multiple InChIKey=AODPIQQILQLWGS-OBRSLYEHSA-N;InChIKey=JXCOSKURGJMQSG-AZQJGLEESA-N 365.2334 69.1 3;3 365.2349_265 2282600.4 2540116.5 2900170.6 2604192.2 3035198 0 0 0 0 10400782.4 2971490.8 1697635.7 0 0 1307716.4 3107878.8 0 2126156.1 3281013.7 2939353 4033602.5 0 0 1490128.5 0 2289625.3 1450577.8 2973269.9 0 2439913.1 0 2873794.4 2111797.6 2320903.8 1275572.7 2007918 1486591.4 3234760.1 0 0 0 2038149.8 4587006.5 3452796.3 3052885.8 0 3085566.3 1775577.9 1694129 2258773.1 1903287.3 1131279 1928931.7 1757824 2134452.9 0 2937085.5 2896496.2 0 2337810.6 3998286.7 2633068.2 0 2760519.9 4183287.1 8790013.7 0 0 4146059.2 5496495.5 2814550.6 5350143.1 1503140 2320598.4 1593294.8 1466565.7 0 1371388.5 6101382.4 4223962.1 2017569.8 3027756.2 0 1969763.8 0 0 0 0 2005894.3 0 919709.4 0 1567245.2 2110520.9 2561159.3 0 4540826.6 1115353.8 1540128.5 875108.9 1034274.6 1521719 1568791.1 0 1534263.6 1683223 6655142.8 2368763.9 2406156 4912148.6 1791031.7 0 5012166.2 0 3231850.7 1555636.3 10162054.4 2023982.2 0 2452908.3 0 2615101 2945927.8 1676959.9 2371365.5 0 1820067.1 1838273.7 0 3054626.3 2302141.6 3223980.5 4437824.8 4900914.4 2634973.6 2220843.7 2432465.4 765138.7 4315274.7 3159785.9 3055471.6 3137706.5 1352684 0 3643718.8 3526810.9 2122756.7 2037317.3 1540264.3 910969.3 2046678.6 2556000.1 0 944326.8 974977.5 2026388.1 3258233.5 2550673.7 2020500.6 0 2435574.7 1599523.2 1444389.7 3840185.3 6113385.2 2115921.6 3723064 0 2828362.7 0 0 976917 1492522.2 2551801.7 2010701.1 1141238.3 5280179.2 2405660.4 0 2575988 3606305.2 1647863.2 3434350.4 4493862 4369049.2 0 3194575.3 1545243.7 2311443.5 4751893.5 0 2714903.1 0 6542031.8 7585996.9 2946200.7 2514327 1613080.3 433829.9 804080.8 1509296.7 1426015.2 3813678.4 2411657.1 3009297.5 4819524.1 3746831.5 2711136.3 1752848.7 0 1904115.6 2821630.2 4061009.8 0 4013896.5 1948057.3 8099877.6 3110490.3 0 2516647.1 0 4376524.1 1824097.6 1760869.2 3069835.1 5279016.9 2053544.4 1965319.4 4301276 2683787.4 4185355.8 3788958.8 2324050 4192551 102351.7 3897412.9 0 4528549.4 2573348 3201007.5 0 4335656.3 3196040.7 1543074.3 1863991.1 506950.1 1130368.6 365.2349_265 C05472;C05481 Urocortisol;Tetrahydrocortisol;5beta-Pregnane-3alpha11beta17alpha21-tetrol-20-one;Cortolone M-H;M-H Multiple InChIKey=AODPIQQILQLWGS-OBRSLYEHSA-N;InChIKey=JXCOSKURGJMQSG-AZQJGLEESA-N 365.2349 265 3;3 365.2463_19.9 0 0 209757.1 186783 187989.4 585319 1832662.3 199884.6 1933487.6 211626 300647.6 686088.8 326216.1 227354.6 602146.1 694229.4 273549.9 270484.9 1015249.3 246560.8 271645.2 246063.6 691095.8 260923.2 504727.7 303214.9 251728 280327.2 688119.4 422212.7 467955.9 296918.9 351540.8 292844 376824.3 342753.6 310875.2 326275.6 309904.9 312037.5 304686.5 321783.9 319972.7 286266.9 304062.7 739790.8 351509.4 305412.2 349779 776392.6 320000.5 292866.6 0 256550 79546.7 101086.1 141024.2 114641.2 405973.3 849524.3 192627.2 124597.9 406481 432101.8 159289.5 1190033.4 792279.8 916160.4 524395.5 161756 345671.3 245961.3 171747.8 198241.2 1321552.3 1292577 206244.9 652389.3 518450 498930.2 286926.2 918306.2 391052.9 407036.9 913677.8 897467.9 192985.1 148836.6 1020047.9 145336.5 193794.9 279432 224006.5 292231 845430.5 559880 683185.1 177008.6 251062.7 915815.4 905528.2 794991.8 295741.9 723993.1 307701.2 479839.5 320163.1 347884.9 333247.6 226260.3 259017.7 310771.8 257690.7 324436.7 358055.7 262016.9 327656.3 255773.9 315656.6 235158.5 230645.2 353833.8 368695.5 474497.5 341657.8 251158.7 246863.8 352974.9 388820.1 248897.5 219283 315951.4 298003.5 1116831 237036.3 1892143.8 368614.7 777712.3 429044.2 306379.4 322526.6 258735.1 242959.8 264898.7 258902.5 576626.8 719362.3 1651147.5 1053339.4 321514 1150645.5 169104.4 690236.1 308513.1 884756.4 239253.7 544704.5 147128.1 201156.8 328671.3 208768.3 243980.7 320833.6 208316 254918.1 1082083.6 529785.7 179239.1 998268.7 207250 654789.9 322637.1 383430.7 721712.3 175087.5 880083.6 229955 325273.3 226481.3 208061.8 1860231.4 186865.8 399772.7 188208.3 222018.4 470252.5 231819 544788.5 219035.7 435567.6 753015.5 191037.6 1271530 151735.7 299161.1 263824.9 755084.4 607669.3 435098.9 507096 404936.6 692077.3 626201.5 1423580.1 664780.2 320490 338701.8 377550 289085.3 484549.5 174621.7 252678.9 513006.3 177433.3 680142.3 265430.8 430613.5 265877.8 328411.6 1742861.4 675556.9 734416.3 860764 708504.6 1236181.9 812764.7 167513.3 278328.4 195329.7 250370 1119975.3 233895.5 185180.8 209678.9 124095.9 323316.8 179284 229378.3 364297.7 369081.5 218123.8 258422.5 232269.9 402946.6 122551.9 174657.5 185076.6 365.2463_19.9 C12452;C12453;C19658 Acetyltropine;3-Acetyltropine;Acetylpseudotropine;Cardanolide 2M-H;2M-H;M+Na-2H Multiple NA;NA;NA 365.2463 19.9 4;4;4 365.2464_251.6 226141729 134665790.4 144676624.9 101846369.8 95340702.4 143112035.2 119028295 106727547.1 137503294.9 126636090.1 101203601 115439370.5 137318115.9 115504363.7 131388586.4 112247339.3 109399058.6 108775197.1 147188936.1 183464915.9 128856694 117175326.6 106901481.1 123920635.3 221626642.3 119074443.2 90670829.1 131243896.8 218230005.2 141628991 193335259.6 135238527.3 105028033.3 144024239.2 186579549.6 108924137.7 168894510.9 167926015.2 139719892.3 139244927.6 152265911 130420407.1 197872646.3 123950431.2 171294975 174729594.3 131934076.7 96750064.6 96251428.9 87796974.3 89146242.3 96800775.5 80144375.4 75107961.5 123365076.2 118737761.8 122805875.6 146497796.4 195737133.8 147848925.3 142912927.2 175588177.3 118841065.8 118311589.7 116131233.5 211126126.2 80584957.2 120049939.1 157573960.9 167998090 156170416.7 132905242.4 124715610.9 162289361 102043574.7 89762265.2 111677921.2 156441679.6 183138533 204625012.7 153083651.2 144762200.3 221569468.3 128361146.8 87461957.4 89837567.5 118994037.4 88310210.8 224215482.9 151437289.2 174805683.6 113664627.4 143695309.6 168854552.2 178901164.7 135144913.5 207380614.1 89084628.3 77903927.2 90215072.5 101641454.5 95597383.2 85933046.7 114507301.9 170655598.7 133758187.8 168010033.8 127498603.8 159591289.7 187560792 127411106.7 125362438.1 131626890 128516002.4 157952429.4 99377609 167583867.2 141457089.6 139652482.7 136752824.3 125227801.5 140550149.5 116656560.2 100345537.3 126089295.2 161647979.2 256832422.4 143116377.5 190127200.1 127093220.6 97802859.5 151205326.2 152112725 143362298.5 124061178.9 253240164.7 180611010.1 44986041.6 157582604.1 207222342.2 142155201.6 131507080.8 134656896.1 128633550.7 155318838.4 139034509.5 140650571.7 139510989.2 89220817.4 64611188.6 76453488.6 71571020.8 138341728.4 136504344.3 308491755.9 147742977.6 176940996.1 158030042 143782199.3 170394748.1 128983403 120440724.4 144354264.1 196799427.3 187729760.1 233042533.1 148421516.4 168058524.7 131465660.6 112982204.7 140393319.5 106575512.3 124901673.1 119507200.1 110535039.9 108023157.2 147205007.5 148289848 170697600.3 108593141.5 119873476.4 122577235.9 127743974 150134087.2 149441977.5 141112334.9 154295572.3 111241670.1 102657708.3 130517373 106145205 148125876.8 126039899.1 142527003.6 167122984.7 123739961.3 194046174.4 121049567.1 54284079.8 108058964.6 86774299.5 96218280.1 180036191.6 180838155 150786956.9 165874748.2 147692059.8 159621867 136089674.5 169286461.6 178837224.6 185826331 146695963.5 175451656.8 166951915.8 146521093.2 182840479.7 127923601.2 151953029.1 139892124.8 159004077.1 134233115.4 96553499.9 89195982.8 170628540.5 121037081.8 131693152.7 121216124.5 176565771.7 123767859.1 167771747 148466000.9 133514146.3 114524844.6 41783609.1 97680732.2 197166621.5 213679649.2 134011754.2 119557886.3 128133531.1 143710181.9 120284093.4 57840800.5 56367478 76027964 91843988.4 365.2464_251.6 C12452;C12453;C19658 Acetyltropine;3-Acetyltropine;Acetylpseudotropine;Cardanolide 2M-H;2M-H;M+Na-2H Multiple NA;NA;NA 365.2464 251.6 4;4;4 365.2672_289.7 2726156.2 1316647.2 2343410.3 1724029.2 1481172.5 1451999.8 999941.4 1801543.2 1935691.5 6071490.2 4785556.7 1965339.6 1853105.3 1028757.5 1869291.5 1897646.4 1802984.2 2552788.9 2764961.2 2553240.3 3208367.5 1357839.5 0 1965846.8 0 0 1810967.3 2940666.8 2455742.9 2308574 1957261.9 5072496.1 2646576.6 2606377.3 0 2095940.4 2641125.5 0 0 0 0 2639800.6 0 0 0 0 0 1477277.5 1731197.2 1969081.1 940031.6 1715635.7 2268126.7 2272173.2 3141566 0 3515187.6 0 0 0 2370476 3729675.8 0 0 0 0 0 0 0 0 2638892.1 1713627.2 0 0 1861371.5 1506723.6 0 0 0 5866591.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2077089.1 1576045.8 1531980.3 1106583.7 1372570 1924439.1 1640803.2 0 0 0 0 0 5652034.2 0 1770723.5 0 0 0 0 0 1826402.8 2179263.6 0 2392823 0 2293668.7 0 1689634.5 0 0 0 0 0 1583283.6 0 2576267.3 0 4760456.2 0 0 0 0 0 0 0 0 0 0 2072984.6 0 1961189.8 2031892.6 1269949.9 1957406.3 1879657.6 2435513.9 0 0 0 0 0 0 0 0 0 0 2183490.7 3029339.3 2691193.1 0 0 0 2317312.8 0 0 0 1724170.4 3024025.9 1988578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085485.4 1245115.5 0 2031216.9 0 0 1799595.1 0 0 0 1426527.4 0 0 3988231.3 2518687.1 0 0 0 2492638.9 0 0 0 0 0 2208729.1 2121583 0 3448483.2 2313032.8 0 0 0 0 0 0 2519306.5 0 0 0 4239638.7 1383082.1 0 0 2298446.1 1923218.6 1776499.7 3285461.1 538138.4 1262868.7 365.2672_289.7 - - - - - 365.2672 289.7 4 365.2697_169.4 52292.7 62117.9 248803.1 255785.6 350759.4 641903.1 0 517453 0 380057 412026.4 457359.2 401599.1 0 274646.2 0 187324.6 700341.5 393548.5 216711.6 213249.8 200783 0 619680.6 0 0 261887.8 457873.2 335414.1 506184.2 0 0 435510.7 264084 0 54344 464841.1 0 0 0 0 449929.5 0 0 0 0 0 392027.8 253395.4 188249.4 189085.2 122724.5 288956.5 260080.6 0 0 443109.1 0 0 0 388451.9 638644.7 0 0 0 0 0 0 0 0 0 440941.3 0 0 229278.7 248330.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627271.4 264132.2 247735.4 68000.6 79412.2 247402.1 251290.7 0 0 0 0 0 0 0 0 0 0 0 0 0 659004.1 0 0 475217.7 0 0 0 225223.6 0 0 0 0 0 0 0 548931.7 0 430701.5 0 0 0 0 0 0 0 0 0 0 386614.6 0 265129.3 261296.9 121276.9 0 262201.1 169918.6 0 0 0 0 0 0 0 0 0 0 0 414715 416873.2 0 0 0 743845.7 0 0 0 305202.1 234024.4 256566.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219438.7 194569.6 0 229442.6 0 0 455228.8 0 0 0 335888.1 0 0 0 416846.5 0 0 0 413400.5 0 0 0 0 0 206725.1 201952.2 0 0 355809.8 0 0 0 0 0 0 0 0 0 0 0 699726 0 0 0 0 168447 0 0 0 365.2697_169.4 - - - - - 365.2697 169.4 4 365.873_144.5 40776.7 0 0 0 0 312848 341343.8 266978.6 290220.5 330104.4 0 142631.8 464587 350258.1 313585.2 258487.2 421061.5 173113 280820.8 315403.2 410996.7 381661.1 383478.8 181721.3 397077.3 0 0 218438 309603.8 178795.9 391772.7 364336.1 318406.5 329842.6 182426.7 182003.2 369534.7 410530.2 288569.6 255181.6 204698.2 281277.3 0 138289.5 220346.7 301766.1 299696.6 221130.6 0 0 0 0 0 0 0 0 103662.9 242115.6 263744.5 295086.4 0 0 341555.2 308326.8 324018.3 0 0 0 195747.5 339929.6 237393.3 307146.3 0 0 0 0 0 265702 343900.2 91135.8 157216.7 93195.9 0 402304.8 321689.2 362943.5 313556.9 439368.7 290782.1 190400.9 287601.3 185782.1 427230 389999.7 347136.4 262319 291732.5 0 0 0 0 0 0 0 185065.3 449387.4 287115.6 321624.7 265694.9 207202.6 324262.3 194270.5 397007.5 504236.4 240310.9 330242.8 344589.3 345721.9 145468.6 266242.9 417788.7 378349.8 330892.7 0 327554.2 345896.4 289547.4 260051.9 224284.4 391088.9 198243.4 399715.6 178189.1 322313.6 360638.8 94749 106093.1 208313.2 373757.2 363566.4 252495.4 236424.2 181664.7 271897.8 280452.3 228382.1 0 0 0 143605.7 0 0 302049.8 350310.9 0 331514.9 351115.1 223203.1 208191.1 362884.4 182669 317695.6 385476.8 452451.4 306418.2 242240.5 318683.2 395390.6 118415.2 366657.8 225708.4 398867.8 134967.7 0 116439.7 310192.3 246506.2 371036.8 230945 215759.6 194746.6 0 505991.2 197781.6 192215.6 240711.3 309326.8 229679.4 308807.1 303607.3 382055.3 202350.2 331606.6 338500.9 366129.5 186159.8 0 0 0 0 0 0 547793 351308.9 306613.5 296649.7 211258.3 259977.4 222150.3 144359.1 0 0 157834.4 380718.3 383680.3 0 136304.9 283376 301773.6 271514.4 256338.6 279187.7 0 0 0 195101.9 349734.4 164872.2 0 394276.2 0 256102.8 322080.7 370046.9 244575.3 213907.9 181689.6 179426.3 415386.1 279703.6 189640.3 420075 286140.2 0 0 0 256272.7 365.873_144.5 - - - - - 365.873 144.5 4 365.8875_22.2 3062018.8 22806.6 2361754 1587683.5 3739707.9 3310910.7 4360037.5 3294396 4159040.2 3093197 3543867.8 4370974.9 4708086.1 3235498.8 3946981.5 7263583.3 3574882.7 3075757.1 3488913.2 5011023.5 3782955.4 3698009.1 4115619.6 5351165.8 4353952.3 2270127 1496326.5 2463606.5 3695680.1 3425202.9 4146749.4 3861020.2 4172572.6 4229131.5 2854003.9 4382742.6 4346902 4375046.9 3015074 4352888.4 6096243.6 4864063 5428171 3961761.9 4095891.7 3857833.2 3669038.3 3418539.8 2319596.5 1918947.7 0 0 1831952.5 990760.1 3978572.8 5702147.7 3918791.5 3151808.2 4684497.7 3554070.2 3491614.8 4089760.9 3670637.7 2988341.3 3848885.2 4280108.5 3477305.1 5778003 3441705 2889489 4457353.8 4409742.9 4638208.5 3672748.7 1316217.2 1415306.4 4081335.3 3387131.6 4274265.6 3520475.1 4162183.9 3496619.7 3849638.7 4595594.3 3843752.2 4135353.1 4816512.4 3890975.3 3154041.7 2011003.3 4486690.4 5802755.2 2587043.9 4648314 5884638.7 4153689.3 4180013.9 1543258.8 2286893.9 0 411184.4 1906109.7 2072629.1 3252504.5 3988866.1 3563300.1 5005671.8 3853538.5 2902426.1 2901564.9 3483118.8 3638209.7 3184612.9 4712399 3147176 3881499.9 4695338.2 3774447.2 3415480.4 6164938.1 4001992.3 3899137.6 4633334.5 2194239.5 4512559.4 5504322.5 2985813.6 4879781.1 4002068.8 3551988.6 4425970.5 3573585.7 4703388.1 4800047.5 6114169.9 4796485.5 3615928.9 1387208.1 4486874.3 4516797.4 4220759.4 5811275.1 4057534.2 3788868.9 3397165.5 3630110.8 2001936.1 2170146.8 413978.2 148799.1 2184743.9 1904171.2 4688017.1 4908031.5 1916171.6 3952525.6 3812044.2 4402025.4 3459292.8 3498729.9 3959732.7 3347480.4 5637731.1 5493568.9 5084426.7 1703264.7 4416115.1 5385449.6 4416742.1 3961127.3 3196765.1 4834287.1 5192227.7 2088875.9 2175093.3 4643053 5294060.6 3703164.4 3972673.6 4122819.8 3327737.4 5462425.5 5081744.1 4462264.6 2923923.9 3937272.1 3201439.9 3029007.3 3770302 3905980.8 4701097.4 3829404 2812940.7 3390116.5 4357321 4731918.5 1355173.1 769210.3 975867.5 0 1996160.1 2049786.2 4917143.6 4313394.9 3446739.4 4118126.4 3968471.7 4111840.9 4119766.5 4388054 3587264.1 4143293.2 4228251.1 4673025.4 5215935.2 4449929.5 4724467.8 3881174.7 4280509.5 3874035.2 4557366.8 3396775.1 1764643.6 2045999.5 5755697.4 5022842.1 3561385.1 3400710.4 3894249.1 3219122.9 5168963.7 3028745.4 4172465.9 4387128.2 583722.7 4923064.9 4360621 3291420.9 4687293.1 4545020.9 4559094.8 3823996.4 2871949.1 1927822 2179842.5 0 4685607.3 365.8875_22.2 - - - - - 365.8875 22.2 4 365.8937_141.5 0 0 0 0 108243.7 126938.8 288260.5 95676.9 216503.3 104541.5 179952.3 288024.1 169299.9 135556.7 233308.5 274447.4 192762.4 199280.8 233749.7 269108.3 213633.6 161934.7 185726.1 327010.4 218451.2 36631 0 212641.4 123318.2 111496.4 172112.9 291285.1 140050.4 289717.7 206411.2 270236.2 279363 220209.5 126923.7 142933.6 181535.4 239588.8 191351.5 151409.8 154591.2 161514.9 134876.2 202663.3 0 0 98433.7 0 0 0 188817.2 178649.7 97051.3 128913.4 94029.3 0 0 213045.4 208104.7 261416.6 0 139350.6 157619.4 0 148606.4 183233.4 145703 233095.1 168880.5 274443.5 0 0 0 84571.7 216045.9 236547.3 120563.8 0 51975.1 141508 150757.8 173032.7 191431.8 200748.7 199593 281204.5 229411.4 285744.2 183886 211984.2 338757.8 110338.8 283080.6 0 0 0 0 0 0 231699.3 149321.1 278514.9 301299 161573.4 53634.5 134936.7 211393.1 237810.2 245421 51707.2 205663.3 96555.8 143916.1 114819.3 157874.8 244079.1 150305.9 287532.8 270133.2 0 296459.5 168962 162938 206605.5 99820.6 189032 76159.5 153978.9 213874.4 128613.7 164249 262481.3 170206 197207.5 140686.2 217568.6 180943.3 213039.8 250048.1 231970.7 115316.1 233777.5 0 0 0 179282.5 0 122752.7 157447 262390.7 77990.5 219801.4 183002.9 140003.1 117757.7 231459.8 192014.4 89719.9 123787.3 262458.3 113614.1 266974.7 136959.8 71914.3 230745.5 150737.6 104576.7 255636 206682.2 0 0 341137.3 230750.5 221670.9 174623.5 268585.8 185240 291670.9 215018.6 241194.2 101537.8 141275.6 141034.3 243560.6 107970.7 292042.5 283013.9 169745.9 168574.6 225136.6 237989.8 192402.9 145356.1 0 0 0 0 0 217718 107462.7 150831 166688.8 207208.6 0 246499.2 183283.7 0 67409.4 0 0 180042.9 204178.7 138927.6 249526.7 175768.4 166660.4 199157.4 133965.7 0 0 132035.8 0 142314.3 192296.6 324365.7 305794.3 211602.5 157369 78914.9 233368.2 0 210374.1 205660.7 98488.4 222589.1 277552.2 229741.5 146729.2 370470.8 150635.2 0 0 137658 365.8937_141.5 - - - - - 365.8937 141.5 4 366.124_173.4 158108.9 41418.2 77881.9 53647.4 286906.9 0 59809.7 99670.7 0 87123.1 54572 0 68971.6 77229.4 73092.1 60605.8 66869 109521.1 0 61842.3 67930.5 0 53328.4 0 71654.3 56274.4 0 0 53737.3 57805.6 66804 73996.2 72867.2 57407.6 0 57222.1 0 76648.5 63948.5 89032.5 125427.3 208971.1 0 182390.2 184882.2 156483.2 178424.4 203413.3 71748.1 0 0 99491.6 79044.7 13349.4 77864.4 110263.8 0 0 91664.4 131014.6 123970.9 0 117905.7 0 130442.3 0 122245.7 87757.1 24412.7 143812.4 0 101045.2 114433.5 89854.4 1483.3 88934.5 60548.6 103384.8 72177 112378.5 0 96168.3 62763.5 114251.9 165410.9 91994.6 108667 125279.6 75719.4 87991.2 0 0 111987.4 108030 106637.4 75028.4 0 105709.8 57694.4 0 0 93229.4 50820.6 0 0 0 71720.5 62881.9 0 0 0 0 64893.2 90882.9 0 79416.5 0 0 176118.6 31568.6 92549.9 0 95723.9 169401.6 54646.2 64340.2 173726 92813.5 0 84400.9 78017.1 87605.2 99275.2 0 57241.7 0 0 0 55690.2 274287.9 0 89977 138549.7 0 0 0 0 40314.1 0 0 180137.9 0 0 0 0 0 0 0 0 56668.5 76729.3 95032.8 89090.4 130243.5 0 0 100372.5 97764.4 0 0 67556.5 76202.2 0 0 0 77706.2 0 23947.8 0 0 141348 141156 0 109066.9 81417.4 100753.4 196063.4 93807.1 92768.3 107402.7 115299.8 0 71798.9 45924.8 158114.6 0 0 0 66723.3 0 55494.5 0 64252.5 0 75125.8 78295.2 77961.4 75212.3 80718.6 68706.2 93566.9 346573.7 80699.9 66453 75238.4 77782.5 93190.8 0 76298.6 81220.2 0 0 80674.2 185136.5 0 61020.4 0 86389 68893.5 61080.9 69567.3 240977.8 85988 84127.1 0 90918.6 91406.4 0 57507.6 83788.4 87555.2 100917.1 91334.7 104358.5 197358.8 0 85668.5 366.124_173.4 C10727 Melochinone M+Cl Unique NA 366.124 173.4 4 366.1605_42.8 0 0 0 0 31637.9 0 0 0 446798.9 0 525538.5 439200.3 0 0 0 0 0 0 0 0 0 0 0 578881.4 0 0 0 0 0 485809.5 0 0 0 0 1257918.5 0 633823.2 0 947087.7 0 0 591644.3 0 0 386308.6 0 0 665039.9 0 0 0 0 0 0 0 0 90166.3 0 0 0 0 0 0 723159.6 0 0 1263395.6 0 0 0 0 0 0 0 0 0 0 263872.5 0 0 654765.4 0 0 0 0 0 0 0 0 0 505603.7 582891.3 0 0 0 0 0 0 0 0 0 0 0 0 0 550261.3 0 0 0 334026.1 0 0 0 0 879949 0 281909.1 0 0 0 0 1030660.7 361759.1 0 0 0 532668.5 257863.6 1077942.4 159972.5 0 451975.1 653654.4 1220660.2 0 373660.6 0 0 0 0 793285.6 0 339708 228689.6 802513.4 0 0 0 0 0 0 0 0 0 836101 0 0 0 0 0 0 0 0 0 0 934997.4 0 479093.3 0 0 0 0 0 0 0 587560 0 0 0 305708.3 0 228206 695653.6 578862.1 380442.2 487107.1 438071.9 0 0 0 1747996.4 448261 0 359337.3 0 359753.7 0 0 0 0 0 0 0 524320.3 638696 0 0 0 1424231.7 0 450335.6 276193.2 0 1505819.6 0 0 231638.6 391010.4 0 457310.9 526110 0 0 0 434164.1 0 952112 0 0 0 0 0 0 0 0 288419.2 0 0 0 0 0 376701.2 514661.6 0 0 0 0 366.1605_42.8 C09220 Mahanimbine;()-311-Dihydro-35-dimethyl-3-(4-methyl-3-pentenyl)pyrano32-acarbazole M+Cl Unique InChIKey=HTNVFUBCWIYPJN-UHFFFAOYNA-N 366.1605 42.8 4 366.2265_262.9 2475022.4 332416.4 854368.4 847740.2 1344361.3 1053742.8 415614.5 1336236.4 0 2593376.4 1963227 1008003.5 1319952 1115721.8 1566217 697231.8 1126703.4 1452753.3 0 2180983.4 0 0 462011.5 1972198.2 2289029.7 1227871.6 218136.7 1291948.3 1613023.9 1882978.2 2163289.3 0 0 1287854.6 1849431.3 1248385.6 0 0 0 0 0 0 0 0 10918.6 0 3720975.2 0 0 0 0 0 0 0 0 0 0 0 1785496.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1076392.8 1846821.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208143 1337292.8 3450818.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660433.6 0 1885199.4 0 0 0 0 0 2398006.1 0 726354.2 894787 0 0 0 0 997068.2 0 0 1036035.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815361 0 0 0 0 0 0 0 0 0 0 0 0 1269828.9 0 0 0 0 0 0 725243.1 0 666483.6 0 1220419.5 0 0 0 0 0 0 0 0 0 1991783 0 0 0 0 0 0 0 0 0 0 0 687649.9 1070885.3 0 2055016 0 1600251.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 970154.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2265_262.9 C08955 beta-Hederin M-2H Unique NA 366.2265 262.9 4 366.2361_185.2 358435.3 2061131.7 2135891.6 1843770.9 0 0 0 0 0 0 1374733 250038.9 0 0 0 0 0 0 1353162.6 0 282709.8 0 0 1112631.6 0 2049579.4 2032677.5 608167.1 110836.3 1614430 0 0 1141516.1 0 0 1180102.1 0 0 0 0 0 0 152820.1 0 0 0 0 0 1787307.4 1738023.4 2078057.2 2000736.6 2005399.4 1865693.2 0 0 0 0 0 0 0 657007.7 0 85834.9 0 0 0 0 0 0 913821.2 0 0 0 1885608.3 1916683.9 0 0 0 0 802028.6 0 0 0 0 0 0 0 0 0 394821.3 975029.3 91444.1 0 0 0 0 1685506 1676704.7 1875266.8 2079219.7 1848406.3 1749816.2 0 0 0 0 0 0 0 0 0 0 0 499090.3 0 1010051.2 1002108.8 0 0 0 1004139.7 0 1723448 0 0 0 0 454614.3 0 0 295048.2 0 0 0 254269.5 0 0 0 0 0 0 0 0 0 0 2052832.8 1922543.3 1583234.5 2030426.9 1745065.9 1696181.8 0 1120924.3 0 0 0 0 0 0 0 0 428771 0 1250388.3 0 0 0 0 0 0 275559.4 0 1626578 1655095.1 985158.5 672848.1 0 202454.1 0 0 0 0 0 0 0 0 406666.2 0 0 0 0 0 0 0 0 2564513.4 0 2002531.3 1803705.6 1678285.9 1723140.4 0 0 0 0 0 0 0 366086 0 0 0 0 0 0 28021 0 0 0 0 0 1461589.3 1618399.4 0 0 1305184 0 0 0 0 0 0 0 0 0 0 0 839194.7 0 0 0 0 1767207.4 1714444.7 1923601.9 0 366.2361_185.2 C12056 Actinonin M-H2O-H Unique NA 366.2361 185.2 4 366.2498_249.3 36886875.4 26035625 28056724.3 16910592.4 19071932 27966464.3 21909532.6 22932575.3 27134411 27702353.4 18801815.8 23393316.4 25797756.1 22178551.3 23912178.2 22403073.9 21966357.4 21457198.4 26435776.9 34862568 22946746.9 23747361.1 22552332.1 28334489.8 43301858.6 23157604.4 17845858.9 27280693.5 44191594.8 28012102 38779046.6 26386250.9 22535301.6 30825026.5 61832310.1 23120119.5 34401240 33885215.8 27669837.9 28016816.7 30626837.5 26438697.9 41149125.5 25102754.9 33140272 32573936.6 27339978.7 20168951.4 20427217.9 16616452.7 16469772.8 18023429.2 16291205.3 13338217.2 23972467.6 23803003.2 24928318.5 30524259.7 39704439.5 28372208.3 29400117.7 37156513.8 23365756.2 22541630.5 23767689.9 44435766 15174202.1 21918113 34000772.4 32890387.7 31145085.2 27453494.8 23962775.6 33085719.5 19211259.1 18038229.5 20879261 30025969.2 36518851.3 48746060.2 29555618.3 27471852.7 48146845.7 24642528.7 17241014.2 17003584.4 23583277.5 20579455.1 49420692.8 28177516 32820885.1 21727422.5 27970510.1 30998879.3 35508093.1 27731090.5 43604534.1 16208134.6 18835475.6 17750216.9 20443639.7 17828138.2 17059046.6 24294167.5 34443941.8 25631058.2 34437318.5 23752673.6 33026440.2 37147326.4 24523693.8 23859797.8 24180110.6 25061134.9 31655660.6 19103363.2 32401261.2 26911200.1 28866486.6 26596394.3 22877861.1 27101718.9 23689545.7 18905864.6 24917702 30784209.2 72848935.5 27161200.4 36644336.3 24413486.6 18445247.2 29502043.4 29767887.6 30268597.9 23329495 48302988 35818933.7 9075525 30526442.1 40874489.5 26660095.3 25601467.2 25085216.7 23448571.5 35659373.5 28074123.5 27023183.5 26360404.4 17901874.1 12673680.4 15687703.2 14722115.6 26381553.1 26405026.7 71735449.8 29635896 35408246.7 30519057.5 28300534.4 35595068.4 25395320.8 22964101.6 27477335.5 38094682.3 37921924.5 49211105.2 29381645.8 32472305.6 25712143.9 21850757.1 27788643.9 21214818.6 23709304.3 23837557.2 21502336.1 21227080.8 28929068.6 29391935.6 33835946.9 21729864.7 24468170 23294463.3 25469906.7 28985313 28999022 27651265.1 30851668.3 21871442.1 20198198 25269492.5 20580360 28367815.9 25512701.8 27845131.1 32407696.5 23999955.5 39031271.9 36324779.4 11033572.9 22652720.6 15639044.6 19682016.7 36182727.6 39966129.7 31536891.8 36035066.4 37765776.1 31221760.1 27064981.9 34500037.8 37344743.3 37159924.9 28746537.7 35227533.6 33577725.2 28827676.7 34069144.8 31175760.6 29575389.7 29555598.6 33098800.8 26304076.9 19345878.7 17741013.7 34470643.5 23143948.4 25719119.3 23241707.4 35471679.4 24676259.7 33733268.1 27036957.1 26319542.5 20879351.1 8380105.9 18487334.5 40010580.1 45769151.7 24554094.5 21486420.3 25094973.6 27351962.3 23588229.6 10138919.5 9580001.7 14326576.3 18322479.1 366.2498_249.3 - - - - - 366.2498 249.3 4 366.2648_262.6 45806897.4 3642878.7 3357332.6 2336845 7131721.4 14528887.9 908380 3729462.4 9167811.6 11077527.7 8145168.3 8631392.2 4704877.7 6452374.4 18368638.1 4715648.2 13105012.4 6252618.5 6410845.2 23627860.4 26754679.8 15235542 3314743.4 9237103.1 6045073.9 6340450.1 12773144.3 10855813.9 3462312.1 15115902 6092739.7 7171884.7 9387950.2 6788480.3 11487223.2 15645500.1 6343751.8 10162165.1 0 742334.4 0 0 0 207526.5 1553259.3 0 1721051.5 211183.2 4468550.1 1482875.8 6605638.2 5438415.1 6938241 5101183.2 4814157.4 3396479.8 6312650.4 8744134.9 8340261.6 4929479.4 5258910 4171206.6 6335647.1 5571463.2 7371957.1 6316994.5 9545948.5 4476009.2 5548495.9 6987294.4 12596709.8 22337943.9 3678850.5 9836662.2 7862085.8 7842641.9 830094.4 4979292.2 4811936.9 39750304 6653174.4 6953794.8 6596395.3 6419691.9 4604419.8 0 4333495.8 3070109.8 48045474.7 7241741.3 365472.7 5946705.9 3768868.9 4252044.4 4954783 5064860.7 7526014.8 5707324.3 6896348.4 3847702.6 2413247 8260984.8 7138390.6 3733583.5 1610289.1 6980502 5208721.1 2953514.1 26938974.3 28016994.8 14417448.1 4380885.7 4922314.3 3109683.8 21628137.3 10851391.7 4108490.7 4309089.4 18004808.9 4327266.6 0 4521583.7 4203679.8 4104471.6 13627754.3 1827262.1 3008104.3 857391.2 3588011.2 11964533.5 0 6055995.3 2044146.2 4421544.3 4127824.6 820031.8 19975751.6 0 1990211.4 27611838.9 13551212.2 38997999.8 0 0 1301805.5 3080590 6160880.2 764045.8 1793042.5 5005334.1 6027008.8 6989399.9 4645524.2 4523152.6 52227678.6 15472054 0 4618460.4 11072077.3 4985874.6 4639021.6 4530048.4 5872643.8 4689935.1 13230014.3 53589327.1 5252433.6 4948529.2 5667834.6 5289904.9 5028297.7 4969792.2 4656163.3 5008087.7 4640364.8 4897860.1 5469943.3 4620045.3 4887707.4 4901231.5 4717763.6 4312133.3 4936887.7 5116203.5 4961916.4 4487267.3 11520344.1 4564872.2 4667438.5 4246987.1 0 5182681.6 4602243.6 4804635.3 4790780.9 4315245.5 4551151.5 0 4745804.2 1960540.9 7722902 2772960.1 5389290.6 0 2881340.1 0 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32003657.6 2689989.9 2292152.3 2274369.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46294425.9 33623196.6 31010742.6 50259224.3 34743879.5 21202614.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21877173.3 30635192.4 0 276199.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23602349.1 26604579.6 16021610.9 25563179.4 21166063.5 18260359.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3257026.4 0 0 0 33781520.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31790108 27214804.3 19865761.2 16294601 16227042.1 14546973.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30141663.5 21405590.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33523177.2 11650533.9 5808556 12390624.1 19185444.3 18569943.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21510758.4 6832765.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6207025.4 0 0 0 0 30889654.4 19796030.6 21212659.2 0 366.9847_35.2 C18969 Chlorphoxim M+Cl Unique NA 366.9847 35.2 4 366.9946_44 0 5243151 1990921.3 1880499.3 1497192.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2360585.7 2175022.7 443752.8 0 0 0 0 0 0 0 919136.5 0 0 0 0 0 0 0 0 0 0 0 0 1815374.4 2138479.2 6721668.3 7305660 2497142.6 2969399.5 0 0 0 0 620480.9 0 0 781409.4 0 812155.6 796549.5 0 0 0 0 0 0 0 0 0 2785104.3 3095917.8 631622.1 0 0 0 0 1049165.8 0 0 0 0 0 0 0 0 0 0 0 0 574835.8 0 0 2490686.6 2659242 6628698.9 6142616.5 2995419.1 2591519.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2218520.8 0 0 0 0 0 531790.7 0 0 0 0 0 0 0 0 0 439673.5 0 0 0 252575.2 0 462061.3 2272406.2 2081456.9 5943329.9 5104748.8 1737865.5 477642.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1973872.7 1040327.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426452.5 1545732.4 5917038.4 6439463.9 1953532.7 2262638.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334592.5 2307083.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562741.4 1120877.9 4266580.8 0 366.9946_44 C01359;C03671;C08476 PQQH2;Reduced pyrroloquinoline-quinone;2-Pyrone-46-dicarboxylate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid M+Cl;2M-H;2M-H Multiple NA;NA;NA 366.9946 44 4;4;4 367.0112_34.1 0 1562242.3 2558464.9 2770741.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4999650.8 5575872.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4871399.6 5192530 3356707.6 3994335 6296618 1736676.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1798777.5 2350735.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513998.8 2800006.5 2759572.1 2208839.7 2642501 2016210.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1635240.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3921005.3 4901293.8 5261213.4 4295834.2 3743855.7 1967728.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2266340.4 2772876.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3448556.2 2783562 4834549 4050726.6 4790410.2 4452638.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3870504.8 4798294.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2201531.1 0 1531681.1 1809280.6 3011982 0 367.0112_34.1 - - - - - 367.0112 34.1 4 367.0288_42.6 2853219.4 2615964.9 3019173.8 2744670.3 6883877.7 4512376.4 5828474.6 4600347.3 10711677 6917469.4 12219351.7 12223170 5130238.6 9328454.6 7823613.5 7998254 7553278.1 7475118.7 10890113.3 5006476.8 5666222.5 8419780 5368181.5 12078950.1 2742228.7 2892805.2 3034544.5 6758853.6 8087474 11506637.9 8974995.8 4501700.2 5881258.2 5756732.4 18737137.3 4849347 11969612 3524913.1 16588774.7 7957960.4 8796540.7 13137141.9 7147151.3 5646001.4 7531537.7 7066730.2 10137022.4 14915220.7 2954771.7 2663583 3786765.1 3451570.3 3518530.1 3346315 11071982.9 3032530 8139051 9109486 7204315.8 7031759.8 10272962.1 9468533.2 2878538.5 12308006.3 11635393.6 7809248.1 8425203.7 5426419.6 6627971.8 2916300.1 8931748.9 8850568.4 10818531.2 3625610.7 3764525.3 3487691.4 5466942.4 11997492.7 6058554.4 4680754.8 15652596.6 4786240.7 4690938 4586241.8 10254301.6 10514466.2 7348942.6 4895273.1 7799988.5 4402806.4 18356234.3 15873128.2 8100894.1 4135223.1 3828998.8 8526397 6239837.2 3695942 3617407.3 4117447.5 2617614.4 2886366.4 2891713.8 7804381.7 11571772 11559958.1 6610883.7 3913797 6244248.4 8613846.1 0 12583608.6 4167511.2 5637969.1 16061293.6 3660595.2 9656424.7 7527602.3 4787484.3 5196533.2 4735788.1 0 9370539.8 2639292.7 4772451.9 3646693.4 9148599 7681943.8 13042220.1 7445387.8 9210637 12705511.9 10456152 16233355.1 11989895 11051571.1 5071637.9 0 4257547.8 5820610.8 11677737.6 4377648.7 4381141.9 9154004 14185518.4 4115319.7 3924873.8 3961492.4 2760676.2 2490571.5 2012469.8 2540267.1 6164847.8 5554262.4 9979762.6 6989302 6265932.8 10545344 7604213.5 4024332.7 11951406.9 11099159.2 1553300 3919109 13325150.1 16458046.9 4414561.7 12203615.8 6220112.4 5892165.5 4333860.6 7461197.1 11498117.1 1421865.5 2184239 12299364.3 1404352.9 4712443.1 5140215 8563795 6820306.9 7863899.3 12605461.2 11271265 11206263.3 10592381 8709528.4 8293437.1 5249337.5 7232580 9817761.8 9242293.9 10935632 12363925.5 5449962.2 8519318.2 3740900.2 4244149 2539990.2 3204552.5 2979359.4 3025144.2 2551584.2 9531213.1 11708834.5 3394661.2 0 6078516.8 7377979.5 5499441.8 10219579 9415517.1 5840390.8 7904550.7 3065586.9 8149466.6 8575584.3 11988874.2 4003350.3 12439084.3 15037129.6 7623924.2 2901119.5 2727677.7 11115344.2 12306783.6 14089989.2 2553476.6 6116850.3 8699452.7 10952472.4 9435694.9 5722437.2 4901394 0 6895900.1 6462135.1 15454836.5 7679494.8 5770649.9 4533361.6 10663398.1 13976428.7 3225792.2 2978476.5 3723980.5 4060389.9 367.0288_42.6 - - - - - 367.0288 42.6 4 367.0566_26.5 14706413.5 4196046.3 5272588.1 5482501.3 11125516.4 6045739.6 4800901.1 5627397.4 4063392.1 4926929 4565852.9 5312873.7 7388010.6 5552816.6 4589463.5 8051242.3 8764871.5 5195410.1 4153900.1 5322812.3 5436165.1 5431014.9 7392534 5006382.3 6089869 4151576 3736764.8 5415406.1 6610830.8 4830356.6 5699730.3 5807052.1 4803866.4 5564710.4 4070165.7 4633740 5234678.9 7448499.2 4478147.1 7230384.9 7087950.1 5001737.5 5958386.8 9757307.4 10448074.4 8440914.7 10725721.5 11415409.8 4536737.8 4583379.1 7983572.2 3756032.7 3419539.8 3366792.4 6078311.4 5663912.8 8768009.2 8264489.5 7430676.1 4909042.1 7885772.5 4401547.3 6673764.6 6574814.2 6739154.6 8967946.2 7168770.7 6234125.3 6809702 6981195.6 4952102.4 9789909.9 6739764.7 15553242.3 3328715.3 3516184.6 6990821.7 10359800.9 7314417.3 6527731 6798057.1 7500196.3 7952768.1 3871026.7 7317309.8 8665975.5 6137851.9 6300735.9 6102968.8 6927361.4 4744110.9 5408168.3 5470037.8 6627242.9 7149867.1 4749230.9 6822858.5 3267229.4 3423934.3 2919157 3695291.7 3764475.5 4051340.8 3357837.3 8929509.6 6981465 9258410 7103394 8434216.3 9512444.3 6264716.7 6441523.7 6088219.4 6016920.8 8501145.2 8763796.5 6645697.5 3879909.9 8489027.9 6813163.1 7977803.9 8316735.6 5443064.1 3983666.4 7508647.8 7750897.2 2799681.3 6348724.3 5264621.8 5843992.1 4601004.5 5254372.5 7638853 7145728 7319801.3 4475059.2 4885772.3 8043040.4 5088598.3 12154639.8 7978480.4 5617336.3 7770335.6 8552799.2 6998110.2 5770279.1 3234894.2 3817890.2 4107844.5 4857993 3803482 4533645.3 4103008.1 4224463.2 5281575.1 1916072 7629352.9 6123833.2 10112186.5 8219724.9 7242583.2 8043530.9 8083505.3 7359353.8 4006820.6 2716923.4 8918432.9 9004445.6 2348875.6 9486497.7 10300955.9 5942898.3 5935528 4441073.9 3307226.7 5715401.9 7358578.8 6630001.3 5441746.1 9222212.8 8834628.3 7018639.5 5289213.5 8287464.2 6342039.2 7351638.3 5680283.4 5733077.8 8580410.5 8342367.2 6710801.1 8338068.3 8234851.7 5318020.4 5161175 7681412.5 3593840.6 2008372.1 3585268.3 3950721.1 4142643.2 5282765.2 5866314.7 2356696.4 5600552.4 5860621 8775535.1 5538142 7498033.4 10455592.5 6062196.8 5224039.5 6700053.2 6629748.2 7651052 7159955.8 6423812.3 5219745.5 9889776.2 5447439.2 6438018.5 4313662.4 5079272.3 4849806.3 7948015.1 7959703.8 5838506 6805552.5 10243452.8 8140686.2 7446416.6 5279244.7 7233082 9251607.2 0 8484440.2 7481454.2 4543831.9 4762286.4 9325557 5640656.3 5228828.6 7538162.7 4440261.1 4404884.9 4985312.5 8248004.6 367.0566_26.5 C00495;C01655;C03851;C07026;C15666;C19545 Sulochrin;2-AminoAMP;Adenosine 5-phosphoramidate;3-Amino-3-deoxy-AMP;(7R)-7-(4-Carboxybutanamido)cephalosporanate;7-Glutarylaminocephalosporanate;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Cl Multiple NA;NA;NA;NA;NA;NA 367.0566 26.5 4;4;4;4;4;4 367.0702_30.4 0 0 0 1783403 2123683.9 3351314.2 0 0 0 0 0 0 1591793.4 3169437.1 0 0 0 1217303.4 0 0 0 2095083.6 4539650.2 4912510.6 1514908.7 0 3953191.8 0 0 0 0 0 2591571 0 7270552.7 4443685.7 0 0 5991605.8 0 0 0 0 0 0 0 0 1692933.6 0 0 0 0 0 0 1494731 0 0 0 0 2968872 0 0 0 4512991.6 0 0 0 0 0 0 0 6365394.6 0 0 0 1503230.3 2173891.3 0 0 0 0 1189307.9 0 4692919.4 0 0 0 0 0 0 0 0 0 0 1306601.6 0 0 0 0 5454183.2 0 0 0 4843498.9 0 0 0 0 0 0 0 0 0 0 0 1972449.9 5209457.3 5521208.9 4661031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1662447.4 0 0 1877040.6 0 0 623611.1 1772581.6 0 1898673.7 0 0 0 5313605.4 0 0 3022402.3 0 0 1460175.4 0 0 0 0 5925215.1 1711623.9 0 1953894 5709222.9 0 0 1296623.5 0 0 0 6511862.6 0 4744623.7 0 0 2380581.4 0 4132690.7 664060 0 0 0 5131259.6 0 0 1729843.2 0 0 0 1022024.9 0 3969095.6 0 0 0 885105.3 0 0 1282933.4 5599023 0 0 3102391.4 1653398.2 0 6087916.4 7340342.5 0 0 3600978.2 0 0 5016685.7 1355233.9 3799201 0 4758148.9 2028067.5 4180188.8 0 0 0 5417918.2 0 1104252 2750291.5 0 5038212.1 0 0 0 0 2565067.3 224451.6 0 1806923.8 0 0 0 2889727.3 0 0 367.0702_30.4 C20022 Decarbamoylgonyautoxin 1 M-H Unique NA 367.0702 30.4 3 367.1356_260 0 0 0 0 298901.1 0 0 0 1545459.7 0 0 0 0 234526.1 0 0 0 2192220.9 2099916.1 0 3126956.9 0 0 0 667501.3 0 0 0 0 0 1414079.4 2415546.8 2937159.9 0 0 0 786648.5 0 0 0 0 1468148.2 0 0 0 0 1645835.3 0 0 0 0 0 0 0 3976219.5 0 0 0 0 0 2308358.5 0 0 0 0 846682.5 0 0 1501762.2 0 0 0 802684.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763714.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846761 0 0 0 1204159.7 0 0 0 2619088.8 0 0 0 0 0 0 0 1251308.1 1393783.9 0 0 0 0 0 0 1675085.9 2403567.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393055.4 1359225.9 0 0 0 0 0 0 2182994.3 0 0 0 0 0 129841.9 0 0 0 0 0 0 0 0 0 0 3332007.3 0 0 0 0 0 0 1511122.8 0 3001656.5 0 0 0 0 1368673.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1143099.1 0 0 0 3396151.2 0 0 0 0 0 0 670828.4 0 0 0 0 0 0 0 0 0 2483290.9 0 0 0 1119425.5 0 0 0 0 533060.6 0 0 0 0 0 0 367.1356_260 C11796 U50488;trans-34-Dichloro-N-methyl-N-2-(1-pyrrolidinyl)cyclohexyl-benzeneacetamide M-H Unique NA 367.1356 260 3 367.1475_41.7 0 0 0 0 0 356878.1 0 0 937057.6 0 761017.5 1702587.5 0 586271.6 563257.9 0 407960.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210512.5 0 0 1087823.1 601175.8 0 1440614.2 894019.3 375589.3 1062814.6 0 0 8702477.7 0 0 1815485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210382.3 0 0 0 1166096.2 0 399209.8 1057100.7 111708.1 0 0 2045877.8 0 0 0 697640.1 0 0 0 802002.9 687578.6 0 0 0 763580.9 0 0 0 0 0 0 0 2149198.5 539418.4 0 0 0 0 0 0 7896289 0 0 0 0 0 0 0 0 0 1469917.5 314423.6 0 0 930653.6 0 516772.3 0 1274206.9 0 2219695.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510595.5 0 1756980.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1998916.3 0 0 0 0 0 0 0 0 0 0 0 0 7025257.8 2647233.8 0 0 889296.8 367476.1 860151.8 0 0 0 0 0 0 0 0 0 0 565524.7 1784849.2 0 0 944102.9 1774672.1 0 0 0 0 367.1475_41.7 C11093;C14885;C15147 Cyhexatin;9-Fluoro-11beta-hydroxy-16beta-methylandrosta-14-diene-317-dione;9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-14-diene-317-dione M-H2O-H;M+Cl;M+Cl Multiple NA;NA;NA 367.1475 41.7 4;4;4 367.1585_44.1 431584794.7 495809968.1 582060536.1 575444140.1 951783506.1 660331785.5 754967743.8 606730911.8 1490842405 962754208.1 1678902502 1636499584 734268259.6 1310440956 1132107941 1134673225 1084782572 1234735732 1382154103 778545015.2 788363909.8 1231870807 677795600.9 1742480435 349806635.5 632593357.5 622568799.2 1039712966 1166419522 1648562941 1236711610 641402302.5 877560079.4 723425729.8 1763811016 773306993.1 1719678237 355377363.5 2370577551 1162385680 1236759893 1856224985 1020549424 807774593.7 1088393381 885518501.4 1340947005 2114225472 572532974.1 547711833.6 638848802.1 714704015.3 782648377.7 750019882 1615053175 520668687.1 1288530744 1249646979 1055141594 960683573.7 1515199983 1357929194 449458784.3 1725005958 1662369489 1074455295 1357526789 776712109.7 1038809991 411809491.9 1179003184 1068324699 1551145930 504182723.4 771919750.1 793316956.8 892186309.1 1689330230 820115058.1 671812240.1 2256605554 668005233.6 621759828.2 541432290.2 1173061625 1399546797 1072103827 620891026.2 1085307901 369046380.8 1594551272 2292333672 1176892577 543480238.3 569032388.6 941965411.8 607290451.6 762306200.8 739496127.4 780928508.4 669545346.2 666011417.5 673910002.2 1045626086 1623554842 1594136958 858608630.6 641947355.5 793869687 1159327549 573831575.4 1739241125 628875218.3 876105947.5 2153321761 575940602.1 1401356518 1139380858 734853649.8 765106071.4 743722629.4 1275875307 1330843774 681567097.8 724245624.7 646087455.5 932685531.1 1125036559 1813260465 1115265142 1375185442 1803866049 1482658537 2234689791 1253766727 1630146367 837859910.7 394893056.3 762550837.2 845290820.1 1601907334 663944763 679249360.8 1200249645 1812753373 619538576.5 709979764.3 721088990.3 612633501.2 529907137.8 445691271.1 472528762.6 985535563.5 794579325.4 890968607.2 983505721.6 900186270.8 1455374732 1121448343 582282839.1 1618396623 1566524922 266085836.6 593672001.7 1850718979 1317670556 592350200.3 1679727477 926274274.1 923102482.3 468798666.1 1080660212 1546247412 467317896 469948795 1724994856 263087014.8 659577699.3 774104036.8 1321913358 912325340.6 1057615585 1729002103 1637976084 1568802918 1470943645 1227110455 1343666432 665880691.3 994467406.8 1417232168 1297515988 1695190841 1778007071 833960290.1 1248197514 761029574.5 399507854.4 562725495.7 602015273.8 604135357.5 611064351.4 511821016.1 1730784822 1677768810 585454406.6 1022871144 809474474.5 1004670631 868812650.1 1366553769 1332837236 902024044.7 1139107111 325284301.7 1076365262 1204911011 1554657661 597578875.3 1632970268 1912095642 1047485034 603567969.7 600518166.2 1470063953 1646623286 1863148406 343156057.9 692188476.6 1280550050 1512623651 1366642768 776361966.1 644869695 417026680.9 1048520735 874483198.9 2049264465 1179636412 831757325.3 678104613.1 1460768671 1889807631 613484265.6 597308474.4 677123898.2 551040992.3 367.1585_44.1 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M-H;M-H Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 367.1585 44.1 2;2 367.1939_148.9 0 0 2232287.1 2258303.3 0 0 0 0 0 0 1383767.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2167382.6 2407736.2 0 0 0 0 0 0 0 0 804694.8 0 0 0 0 0 0 0 713074.9 0 0 0 0 0 1438048.9 1884927.9 0 1560673.2 1582292.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2152969.4 2039026.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892745.3 1955624.9 1587924.6 1521595 1939992 1760689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1947593 0 0 0 0 0 0 553447.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2397297.9 2328878.9 1692314.7 1728848 1809689.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1857888.5 1588964.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2491018.1 2072992.7 1168859.1 1655735.1 1622859.2 1979320.7 0 0 0 0 0 2633857.8 0 0 0 0 0 0 0 0 0 0 0 0 0 306747 2311671.2 1718192.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132845.2 1836661.6 1575856.9 0 367.1939_148.9 C07052 Ipratropium M+Cl Unique InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M 367.1939 148.9 4 367.211_71.8 0 11449766.3 9653521.1 10256590.2 0 0 0 0 0 0 52299736.7 0 0 2843832.8 0 0 0 0 9978981.3 0 0 0 0 10243575.9 0 9795135.4 11200662.6 5949069.2 0 45566461.6 3067993.3 0 13965952.1 0 0 15124883.4 7942903.8 0 0 0 3078228.5 0 0 0 0 0 0 0 10022956.7 8691950.8 11639839.6 21369189 14152789.7 14961973.9 0 0 0 0 0 0 0 17465159.5 0 0 0 0 0 0 0 0 18338128.2 0 0 0 13852246.7 15596275 0 0 0 0 5964827.5 0 0 0 0 0 0 0 0 0 0 7604008.3 0 0 0 0 0 12332703.4 11379770.1 21721594.9 17350617.8 9724202 8797720.8 0 0 0 0 0 0 0 0 0 0 0 20132084.6 0 10712559.5 19243295.3 0 0 0 16476322.3 0 10562118.2 0 0 0 0 4000251.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16917276.3 17937272.3 22039592.1 23417851.3 21119700.8 10240256 0 7742973.1 0 0 0 0 0 0 0 0 3246098.3 0 11481185.1 0 0 0 8754043.7 0 0 0 0 19376459.9 10764578.8 14139805 6200672.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24846249.6 23002165.5 24361819.1 20842300.3 12801476.6 11726814.7 0 0 0 0 0 0 0 6247497.5 0 0 0 0 0 0 0 0 0 0 0 0 12796998.2 13830465 0 0 19256913.4 0 0 0 0 0 0 0 0 0 0 0 21840774.1 0 0 0 0 12227599.1 10260100 21713209.3 0 367.211_71.8 C11186;C11990;C17711;C17990 Nonactin;Oleandolide;Sannamycin B;Istamycin A0;Istamycin B0 M-2H;M-H2O-H;M+Cl;M+Cl Multiple NA;NA;NA;NA 367.211 71.8 4;4;4;4 367.2155_184.3 776748.2 1845996.4 0 0 949374.1 0 0 450196.4 0 0 0 0 0 1629452.8 0 0 579995.6 660259.7 0 0 691288.2 0 0 764943 0 670196.5 0 728160.1 0 0 0 614647.5 0 0 0 535186.3 0 0 0 867376.3 0 0 855579.7 0 1225090 1081203.3 0 1020238.8 0 0 0 0 0 0 0 902943.1 638043.9 745592.5 0 444819.8 0 835673.7 764212.7 1218676.5 0 0 838518.9 1839012.9 0 1338394.9 993424.2 1009265.6 0 0 0 0 1254827.8 842986.1 0 0 0 851789.1 0 530547.2 899513.5 383660.7 0 0 768189.4 0 0 0 465404.7 0 0 813338.8 1629038.2 0 0 0 0 0 0 617332 888769.9 595437 1353717.5 1103650.5 0 1082623.6 775777.3 0 0 816844.3 994787.7 0 1111477.1 601335.8 1966807.9 505184.8 0 713773.2 1019257 711151.3 0 0 328828.2 916911.1 882489.6 0 695019.9 1279968.2 377407.2 1010817.3 1376045.6 979624.6 1039853.9 414064.9 0 650171.4 529937 1499297.1 582388.6 942264.4 894542.7 0 1323670.5 0 0 702591.4 843462 1005605 897322.8 857925 650505.3 686647.6 697654.7 506704.4 0 1155175.2 0 998160.2 1057818.8 0 964151.7 0 0 650961.8 1120762.4 0 0 527783.3 488946.8 0 0 0 1448228.8 984849.1 0 1103341.7 1219239.6 0 368954.4 0 952819.4 0 0 811738.5 535345.4 997097.6 610382.4 910555.3 0 282551 0 1070874.7 2087925.4 1465602.2 0 0 881223.1 0 506660.2 1170280.3 0 684352.7 0 912091.6 777390.5 257503.6 1448098.3 1015536.6 0 913416.7 0 600285.7 0 1418212.9 0 0 1572790.5 1132049.9 0 1095636.8 434616.2 989630 1088056.6 561038 994463.4 1062548.7 492310.2 1339860.4 1074004 912871 385220.4 602341.6 622754 984838.1 562417.1 1343974.9 0 0 0 0 0 0 1016770.1 367.2155_184.3 C05956;C05962;C05964;C07506;C12202;C17653;C17655 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Propantheline;Platenolide A;Platenolide I;Cinncassiol D2;Cinncassiol D3 M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N;InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N;InChIKey=KJYIVXDPWBUJBQ-SOGWKEBJSA-N;InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N;NA;NA;NA 367.2155 184.3 3;3;3;3;3;3;3 367.2258_290.2 497663.8 1560767 1579667.6 2516966.5 399767.8 545950.2 154515.5 480913.9 475684.3 0 0 489674.9 413590.6 353662.1 396760.1 145777.7 463971.9 427895.1 1691028.5 636372.2 632069.4 699918.6 0 593402.3 546714.3 1550217 1226497.3 1229239.1 752667.9 509315.1 449748.5 412686.6 602983.5 588883.7 387948.2 501966.4 563353.8 998310.8 0 1016178.9 144728.5 416749.5 730858.5 378866.8 0 469446.6 211953.8 0 1537951.9 1522095.7 1620384.4 1649690.3 1693302 2218496.5 383347 323903.7 745141.5 0 563442.5 733384 530764.4 897164 0 415423 661143.2 376253 147756.1 0 482848.4 524898.3 646800.1 720994 0 338368.8 1877038.3 1294101.7 0 393832.6 0 0 0 395019.1 0 0 0 0 0 0 470046.2 199360.1 0 366468.3 386954.1 0 0 0 387851.2 1568872.6 1105470.5 1301356.9 1798097.9 1373041.6 1464771.7 256929.7 318970.1 0 0 0 398200.4 0 0 263816.6 0 426949.1 623058.6 0 160943.1 0 0 0 0 542028.8 0 1265039.8 384293.1 933051.5 426824.8 0 0 0 0 0 223715.3 353510.2 888846.8 0 0 0 0 0 0 0 0 0 0 0 1658509.7 1101967.7 1343158.2 1471713.6 1522348.3 1334042 430695.7 0 0 223530 325014.7 410585.9 0 0 257697.9 339034 0 0 0 0 0 0 0 133640.8 0 0 0 1468813.3 1241927.2 191576.2 250877.2 0 0 0 1276259.3 0 0 0 0 0 0 197052.3 0 403521 0 559149.6 0 0 0 0 1206269.8 1455535 875372.6 1111058.5 1157915.8 1144025.1 0 0 0 0 363989.2 0 0 0 0 0 261228.1 108095.4 0 0 0 0 0 0 340041.5 854344.3 1216685.2 1784436.2 0 0 415239.4 0 0 1363769.6 930203.9 741905.9 0 0 0 213750 0 0 252208 0 46697.9 99351.4 0 908615.3 1130347.1 1134719.2 0 367.2258_290.2 C07706 Perindopril M-H Unique InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N 367.2258 290.2 3 367.2434_249.3 72211585.7 40655350.2 45511763.2 29331840 31789249.9 39058298.2 29538274.9 35457320.2 47327465.5 34451694.6 31414396.9 30138682.2 42458119.5 32857851 40145699.1 38369342.2 34536496.6 32659431.9 43943911.1 59013812.9 39186856.8 42540582.4 36979629.6 42951467.9 67514327.3 41201922.8 27185786.5 47824346.9 72758159.6 49654078.5 59244205.2 45070342.9 34439138.1 51738022.6 105611122.9 38182976.5 58710759.4 58646679.1 47220185.3 45178652 46863785 41399341.2 66266231.3 42753527.8 48130422.5 59769463.1 44521205.5 29487318.2 30810399.8 25875523.7 25532270.1 25557038.2 21215575.9 18493419.4 31859574.1 39101118.6 40073759.9 48294267.4 70069803.8 47064362.1 47459964.9 61701326.8 37581367.9 34154545.3 38404864.6 75703118.7 20310521.1 38894439.6 55390403.3 58168685.1 50861028 42635627.6 39080472.9 54240658.8 29321232.9 34145524.3 33871413 52248225.5 60324011.7 73147184.2 46282317.3 44496197.8 80419778.6 36951167.1 25576327.4 25761018.3 32912073.1 34389299 75800697.6 47402262.2 70856353.3 31150976.4 48328569.2 52383526.1 60721919.7 44545139 74936339.7 23841477.8 26665551.8 28098206.8 29905697 26567883.8 24304670.1 39761202.5 57555749.1 40908777.3 55260274.4 42267202.7 52202477.8 73890883.8 38305249.8 38051781.4 38507681 39394416.7 51160942.3 28956765.2 54648790.1 41805599.9 43543713.4 41362707.2 36318660.1 43399192.9 35593292 29697379.7 37400888.7 50357478.7 129226689.4 41677582.6 61133061.6 39563976.1 33010124.8 48692873.7 48065190.7 44375540.3 36216097.2 81205196 56723924.6 14894435.5 49754088.7 68493317 46097880.9 38457952.6 38143012.9 37179824.9 57194246.1 43289381.4 42835628.7 41954222 31117741.3 24930821.5 31405265.2 26190948.1 42490768 41006087.3 133084890.4 44039186.9 53406900.5 46824410.6 43753943.6 53257682.4 39968491.5 38160471.3 43615142.2 56936748.8 54450826.3 106944486.1 46339419.9 54189227.2 39840789.4 35822358.6 44247140.4 35200220.4 38777359.6 37719114.3 34303204 35040066.1 44184582.8 48115059.3 51953615 38635410.9 37908611.2 42946231.8 40372794.8 46991086.1 47381593.9 43296179.3 47940108.2 35114528.9 34106198.7 40112612.5 34646372.8 44039923.9 41172602 45135749.3 49730503.7 38185850.2 60110010.1 53753788.1 20857660.5 37844121.8 23864830.9 28525647.8 59806229.5 64299062 50046960.8 53996392.8 60252526.3 51038733.7 41116355 55985462.4 58933707.1 63208075.3 46270523.6 55994980.9 54888020.9 53843791.9 59791045.6 55898332 46929927.6 56379323.5 50969617 41304746.6 31348262.3 27328105.5 55925800.9 36811485.9 39099477.1 36776561.7 62122641.9 38082034.3 54780171 39639841.5 41996235.1 30595683.6 0 23481639.5 69651314 71564290.8 39212206.2 32692137.1 40559525 43305862.7 40517776.3 16151149.8 8769393.4 16648744.7 24364910.9 367.2434_249.3 C09633 Chamazulene 2M-H Unique InChIKey=GXGJIOMUZAGVEH-UHFFFAOYSA-N 367.2434 249.3 4 367.2515_232.1 4640527.8 5715586.4 3386527 3091435.3 0 2902929.3 988268.6 1545159.1 0 0 0 0 0 0 0 0 1114147.3 0 0 2745443.7 0 0 0 1216444.8 0 3990381.4 2116211.5 0 0 0 0 0 0 1769131.1 0 525829.6 2563276.9 0 2900050 0 0 0 0 0 0 0 0 0 2691553.6 2871745.4 2624088.6 2224602 2765055.5 2135221 0 0 1700610.8 2098606.2 2163319.5 0 0 2705479 1844011.5 1812735.8 0 0 0 0 0 2110946.3 2125763.7 1932701.6 0 0 2479534.6 2353712.7 0 2329546.7 0 0 2514507.1 2258768.1 0 2181030.3 0 0 0 0 2813221.1 1723785.9 18857167.5 0 0 2565149.8 0 0 2797523.1 1787728.7 2035785.3 2551014.6 3468850.6 861372.2 930059.3 806675.4 0 0 0 0 0 3874431.9 2148378.4 0 0 1861290.1 4451411.7 0 0 5867407 2457446 0 0 2925093.9 0 2295715.3 0 0 0 2760586.4 4043804.7 0 0 0 0 0 0 5226156 3907090.6 0 0 0 0 0 1635772 106835.7 811755.7 0 2438002.7 4028183 1935538.4 1498386.3 317377.6 125178.6 0 2742121.6 0 1972132.5 0 3308173.3 0 0 0 1539267.1 3750811.7 0 3592990.3 0 0 0 3438439 0 0 0 865829.4 3270611.5 3145613 1254661.1 654766.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2783717 0 0 0 1929053.7 7841430.7 6780702.2 2103462.1 4220175.6 1732049.8 4917310.9 0 6562253 0 0 0 0 1981422.7 3435035.6 0 0 0 2895009.2 0 3033236.2 0 0 0 0 0 0 2363909.4 2000979.6 0 0 3012069.5 792669.6 593403.4 0 0 0 0 0 0 0 2483289.8 3424010.4 0 0 0 0 0 177519.4 1039925.6 2275257.7 0 367.2515_232.1 C05482;C06872 Cortol;Carboprost M-H;M-H Multiple InChIKey=FFPUNPBUZDTHJI-XPOJVAQCSA-N;NA 367.2515 232.1 3;3 367.2642_259.6 0 0 0 0 76686964.9 0 0 44400202.7 236150175 0 0 0 0 59492850.2 0 33108544.4 0 361143122 333852730.8 0 548256284.6 0 0 0 173396930.7 0 0 0 0 122068408.2 294900981 410444649.9 579000617.4 0 95514600.9 0 83630147.3 0 0 68961827 46589585.7 281410110.6 24298119.1 81871965.6 0 0 342287901.6 0 0 0 0 0 0 0 663688102.8 442340356.6 0 0 0 0 461128082.4 0 0 0 0 215051032.6 48766381.8 0 377593747.6 12215900.2 113024450.9 0 158162736.9 207035281.3 0 0 0 43902500.5 54126385.1 39454891.5 0 42630044.2 117492685.9 0 10454119.8 11472109.3 402948596.9 0 15603218.4 33599185.7 0 191476946.1 0 0 33333359.5 13318764.1 10921006.8 0 0 0 0 0 0 0 211465231.2 0 6194380.8 0 296528767.8 0 0 103481082.7 271798160.1 50530868.8 0 0 511532436.4 0 281680.1 109068731.2 0 6394579.7 0 0 292799401.2 346478639.5 103328111 0 0 0 0 5996822.4 360028851.9 465413765.2 27649926.3 0 0 0 66135716.4 102600305.3 0 553124824.6 0 0 0 52394110.3 0 0 0 0 0 0 44210079.5 0 0 90118348.9 311096621.9 48849292.7 8832371.3 32457396 86151363.3 71232395.7 0 454492975.3 6532280.8 0 152490481.4 0 0 67215330.8 0 0 0 0 0 26393806.3 116453632.4 0 124974000.4 0 632142586.1 0 26025687.9 7958683.2 0 166055656.7 0 295077657.2 0 555585871.6 10808686.4 60675244.3 72529925.3 0 381897214.4 0 0 0 0 0 0 0 32876066.2 0 0 0 80649555.8 0 23599805.3 0 274225977.8 24196315.4 86991053.3 72667427.4 670732013 0 51277875.2 0 63914542.8 0 161521676.6 232648042.6 0 0 169615534.6 22876464.3 0 37263314.1 0 55798340.1 70633904.5 646364790.4 0 168728235.3 155532376.1 313856573.2 0 0 98305562.8 25828788.2 124634192.4 116821612.7 0 0 0 0 0 367.2642_259.6 C10802;C14663;C19901 5-(Heptadec-12-enyl)resorcinol;Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N;NA;NA 367.2642 259.6 4;4;4 367.285_266.6 405318.7 0 0 0 26721448.7 0 0 17690121 112054826.2 5127462.5 0 0 0 22904291.2 0 30201594.4 0 329887650 0 5673939.7 2174564 0 0 0 168333877.7 0 0 0 0 0 298279641.3 258046170.7 184162704 0 0 0 0 0 0 26153896.2 56277297.8 0 30956251.2 99828834.2 0 0 277881521.9 0 0 0 0 1718619 3001850.6 2419612.6 0 295784702.6 2935784 2299227.9 2008484.4 29680276.6 160327754.5 2726301.9 21412892.5 2238923.7 1718756.6 0 21957984.2 0 382163994.4 3159566.8 2319588.1 2579379.9 0 142963674.3 2019812.9 1633092.2 2550661.9 2108544 24877189.1 55097541.4 3863350 3479074 104340452.9 2877896.8 2685132.3 4458548.7 269919402.8 2212533.5 2228119.2 14554369.4 2207263.7 2886513 0 1706035.4 0 3158763.2 3914388.9 1807348.2 1844142.6 1772958.9 0 0 0 0 193337.8 2227048.3 0 0 203657006.3 40395.4 174826.8 1104165.8 0 185838.7 1768973.2 0 1146339 2717749.6 8670312.4 193382877.4 16695.6 265610.3 408594.2 0 196557272.2 303190670.4 0 189934.7 400908.3 0 0 1105836.2 669034.7 234818018.6 1119034.5 0 0 0 99673826.4 157534271.3 0 0 0 0 1228189.5 0 0 0 0 0 0 0 9983409 0 0 0 206005050.9 0 0 0 0 0 0 297219187.9 0 0 0 0 0 34385708.1 0 0 0 0 0 0 0 0 156208460.9 0 0 0 0 404235.1 0 207104099.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34228487.8 0 0 37862157.9 35137995.5 34205134.4 0 34019051.1 0 0 0 0 0 0 0 36344891.6 37431748.9 34500187.2 33927956.2 34960545.9 38589677.9 38519730.8 34731737.2 36289679.4 40622445.9 40325603.2 36980212.9 35376393.3 34777518.5 34530183.4 36134009 0 35105307.2 0 0 34648626.3 34624432.7 38868065.5 34655369.6 47831491.2 36522210.4 36002839.4 38030139.7 36203864.7 35297219.9 34973485.9 38094099.9 367.285_266.6 - - - - - 367.285 266.6 4 367.2866_42.5 2396587.7 1970977.8 2721904 2796161.8 6255038.7 4370860.4 5163297.2 3778436 10015396.1 4765195 11776661.9 11802246.8 4492723.8 8446449.9 5418963.4 6120624.2 6631205.5 6645503.6 9859908.1 4958388.3 2815479 7643282.9 2562331.2 10467837.6 0 2885868.8 2119650 6213576.5 7440201.7 11740423.4 0 0 5614144.6 4931519.9 12181892.6 4997763.1 12522537.7 2060057.2 17426487.9 7993526.7 6602737.3 10942474.3 6248506.4 5202756 3630925 5921830 0 15620716.7 2817767.8 2646972.6 2759279 3976552.5 3560162.5 3161870.9 0 0 9161463.5 1090323.1 6958798.5 6136993.9 9496685.7 9123170.6 3522888.7 11707420.1 10323275.8 7403278.8 8874889.7 5490098.1 0 2377270.5 7579149.6 3126572.6 9498618.5 0 2811641.8 3214602.9 6255631.5 11858524.3 6146438.5 4405039.7 16352351.2 4976487.7 0 1955554.4 8102516.7 9121139.4 0 2426678.4 6732410.5 2023694.9 9661434.3 15954942 7958592.6 3484287.2 0 6735428.8 1057519.5 3780222.6 2908974.8 3910769.6 1651601.1 1748830.3 2755978.4 7299586.5 8563881.7 8273282.4 3827787.6 3364639.2 3864015.2 5186951.4 1440535.2 12446128.4 1857103.9 5740193.2 14112646 2953239 6821624 8141399.8 4247873.4 4190878.1 4265146.2 9158128.4 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1153502.9 0 0 0 0 0 0 0 0 300256.5 612778.7 0 4028911.4 771915.2 362502.9 3059045.6 0 2120875.4 0 2307023.3 464732.2 799692.1 1477469.7 2916161.6 914208.6 0 795035.7 641764.1 384357.6 0 0 156715.2 3209744.9 676557.6 743589.3 0 2535095.9 3791610.6 0 0 3277735.4 180178.5 332579.6 787663.5 1152914 0 0 3048079.1 0 0 856338.9 3245101.7 0 0 0 0 0 0 501354.1 520083 0 0 595656.6 0 4237295.7 0 0 0 1076895 0 1813661.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915408.6 0 0 0 1795103.9 0 2103064.8 0 0 0 0 0 0 1415911.7 0 0 0 299331.2 0 287132 0 0 0 0 0 0 0 0 0 2615000.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.0583_45.8 - - - - - 368.0583 45.8 4 368.1619_43.1 89647473.3 97938042 118367754.6 116608240.1 194558206.1 135814590.6 153228887.3 122391049.1 309161771.7 198972473.8 343980982.8 334115462.1 149965565.2 268163040.5 230334669.8 232066309.9 222435477 256103276.8 285454256.3 158039047.5 162241454.9 254805266.5 137894481.7 360632126.6 71619447.4 127680195.7 126890087.9 214322702.2 240924799.1 339005839.7 256422013.6 131221290.7 177988404.5 148851653.4 377053479.6 157381052.8 352217222.3 72130213.5 480549820.7 239963031.4 252878186.5 376961110.6 209262526.8 166187040.5 220382540.8 181879527.8 271326973.5 429977673.3 114870643.2 111194724.1 128356627.7 143761867.9 159603461.1 152174750 331467487.1 103948012 264397085.3 258467943.7 218327076.5 197035671.1 310229463.3 277087898.1 91719457.2 357301180.3 338119573.3 215559188.3 280077755.4 160517654.2 209168949.2 85759563.5 243883004.9 215431032.7 317768359.6 104439743.7 156281857.3 164073712.7 181758441.9 348146446.2 169219773 138840831.5 471595861.5 136598198.7 126304546.1 112284113.6 244422340.3 286936982.2 218600360.4 127696849.3 220013629 75639571 319950544.5 470843534.4 239775972.3 111397457.2 117498978 192237704.3 124006343.2 158671295.8 149090268.5 162097829.6 133798245.8 132210490.4 137564990.5 214219473.5 331206080.5 323959184.9 172799925.8 128606796.8 161316950 235048385.7 115063571.7 353115125.6 126961217.5 175954506.9 442995869.5 115873363.9 287315457.6 232872944.6 148605673.7 155480493.6 150007917.1 257589400.4 267734674.2 135393474.3 147038253.4 130213565.4 265686866.1 228020922.9 372602984.2 228240465.8 277210103.4 369896172.1 304094367.1 463654009.7 254905359.3 331966598.4 170597400.6 103817530.3 150734370.4 171157256.6 326352166.4 134435318.5 137831630.2 244305837.6 374767072.3 125476102.7 143351257.6 145658525.7 122185049.9 108466082.1 86008633.4 93300573.7 198831846.7 160015284 176655374.3 196781170.8 182541367.6 295706555.1 225255035.6 119375295.3 324531370.1 312152862.4 55047381.3 123577976.2 371466255.9 413497457.2 121491854.9 335213030.2 186044271 191900140.9 97085537.1 218618006.8 311003930.7 95977855.3 100339827.4 351167955.7 56147094.8 136063885.9 159566047.2 265341112.3 185985049.4 214647019.5 351336930.6 328270087.8 311142586.3 293170306.6 245549674.7 272575226.2 138493151.5 202657504.1 285398096.3 262438262.2 338426343.2 347311137.1 172077530.5 254830318.9 159590093.3 87574822.7 115226613.8 123144561.4 124691460.5 124930744.4 106810962.6 356343066 346906115.8 122198432.1 210461088.7 163902227.5 205360593.9 177156096.5 281451713.1 275192276.8 185190919.5 235452481.6 66655404.2 221872384.6 247113139 322295977.1 121757885.9 337218007.5 396717402 213423537.7 127226125.4 120155364.9 301022805.1 335102533 378445491.9 69369129.8 140911479.8 262064938.3 309590305.4 277015217.3 158366721.1 132349494.7 85745912 213113826.9 175391386.7 419793347.7 243068023.6 167969148.1 138885452.4 301779095 386984897.9 123981173.9 120510495.1 136084034.9 111789947.8 368.1619_43.1 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M_[-0];M_[-0] Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 368.1619 43.1 2;2 368.216_75.3 0 1775525.4 1429253.4 1374822.6 0 0 0 0 0 0 9240971.1 0 0 0 0 0 0 0 1544269.7 0 0 0 0 2150779.2 0 1740791.2 1625376.8 1026542.1 0 9095744.1 0 0 1976817.4 0 0 2622691.3 883557.5 0 0 0 0 0 0 0 0 0 0 0 1561679.1 1677760.9 1953605 3057976.3 1535132.1 2300767.6 0 0 0 0 0 0 0 3316355.9 0 0 0 0 0 0 0 0 2938890 0 0 0 2339834.2 2673592 0 0 0 0 509557.7 0 0 0 0 0 0 0 0 0 0 739940.1 0 0 0 0 0 1932181.4 1990599.6 4048369 2871964.3 1531288.9 1707819.2 0 0 0 0 0 0 0 0 0 0 0 1928662.4 0 1323441.6 3857987.1 0 0 0 3488223.4 0 1809615.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2558003.5 3179964.2 1603797.1 4335331.5 3179651.3 1752803.2 0 0 0 0 0 0 0 0 0 0 488847.1 0 2315377.6 0 0 0 1449571.2 0 0 0 0 3297377 1869047.5 2312637.8 782079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4054445 2667013.9 4166025.9 2550666.4 2028538.1 2007542.4 0 0 0 0 0 0 0 127364.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4769987.3 0 0 0 0 0 0 0 0 0 0 0 1220420.7 0 0 0 0 1710835.9 1487874 4773982.9 0 368.216_75.3 - - - - - 368.216 75.3 4 368.2316_204.6 0 0 0 0 3114317.5 0 0 905731.5 0 0 0 0 0 196291.8 0 178507.3 0 3148894.8 1903422.1 0 1482059.8 0 0 0 1150675.6 119094.9 0 0 0 624734.3 1361864.8 3022334.6 1968636.2 0 342960 0 442929.1 0 0 359489.6 593990.1 842234.6 376841.9 665266.6 0 0 752018 0 114865.6 0 0 0 0 172932.8 3356743.9 3020190.7 0 0 0 0 1772909.9 323587.7 0 628393.1 0 1377870.3 640109.3 0 974472.4 0 0 444959.2 0 0 249271 198261.1 0 0 0 266113.4 231670.6 714286.9 2337082.7 366761 0 0 1693196.7 0 0 577862.8 0 1419723.6 0 0 430831.2 0 263176.7 0 216989.4 0 0 0 0 0 1644623 0 0 0 2299649.4 0 0 1165672 269955.4 727373.8 0 0 848441 0 0 788988.9 0 260099.4 0 0 1691742.7 1022645.9 1510533.7 0 0 0 0 0 2619792.7 1366184.3 0 566170.4 0 0 1495193 668690.2 0 391355.4 0 0 0 1941070.3 0 0 0 0 0 0 492278.4 3259091.2 0 2162954.7 2183520.6 611001.5 0 0 271117.3 793089.2 0 2026066.5 279662.2 0 362217.4 0 0 248163.5 0 0 0 38523.9 0 0 798555.9 0 801798.7 0 2317648 0 0 0 0 751099.9 0 1079840.2 0 619772.2 0 389284.2 886877 0 2133194.8 0 162122.4 359467.5 0 0 0 0 0 41060.5 303675.4 0 1355613.1 0 0 0 1918858.3 0 1114480.6 533190.6 2107747.3 0 0 0 548335.1 0 1846068.9 768277.2 0 0 173111 0 0 0 0 663939 735775.1 2914329 0 407229.3 0 502899.1 0 0 460965.4 0 784794.5 515277.6 0 0 0 0 1104282.8 368.2316_204.6 - - - - - 368.2316 204.6 4 368.2417_291.3 985076.6 57880.9 312978.1 269898.1 250156.7 110943.4 41564.1 123197.9 230452.5 604271.4 660371.2 242871.1 354997.5 204494.5 321070.3 348315 317280.1 169567.1 513606.2 513603.1 567146.7 0 0 207239 305997.9 23864 191606.1 0 680856.2 330004.7 238899.7 199550.5 135402.1 336609.6 300289.2 301997.6 464189.9 805877.3 69552.3 304440.6 0 588024.3 0 0 0 0 0 31961 94368.8 152518.4 0 0 0 217820 0 0 0 524999.6 0 275621 521366.4 0 236555.4 441978.1 0 0 0 0 0 116192.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82892.3 0 0 462105.9 388693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568318.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2417_291.3 - - - - - 368.2417 291.3 4 368.2459_248.7 11607864.5 8666092.3 7995740.9 3878719.5 5080954.3 8654336 5595807.1 8468660.9 8618804.6 8173109.6 6069088.8 7744383.8 7751821.1 6710339.8 7392130.9 6759639.6 6625800.5 14506333.2 8560676.6 11328378.3 8557104.5 6885042.8 6707535.1 8098738.4 12888034.8 5090551.7 3436754.9 7427541.3 11875585.9 8518734.7 13123975.6 8729060 5992276.3 8025884.4 19420174 5495686 9248206 9181215.4 8886320.2 9745226.6 8802229.9 7445631.7 11569497.1 6847950.1 9864351.7 8780782.3 8436909 4747325.7 4538901.7 3115027.7 4915990.1 5356310.4 4382295 2949272.3 11637086.9 6824675.5 6488572.5 8414675.2 13233768.6 9620777.2 8965779.8 6308405.2 7217354.6 5729154.5 6870281.5 15382056.8 3535532.7 6454709.1 10289220.7 6957359.9 9097812.5 8472180.9 6484337.9 10072665.2 6980308.1 5537270.6 5520596 9643325.9 12162521.6 13244128.1 8433496.4 8066757.4 16274186.6 7268010.7 4172973.9 4814908 8970130.6 5292771.5 14656812.9 9933598.1 10027126.7 5982639 8068762.8 9774849.1 10868947.4 7520682.1 13631426.9 4731755.5 5499357.1 4850678.7 5765297.3 6315435 3509588.6 7402580.3 10544331.7 7748479.5 11704621.4 6940150.3 9478043.7 8052970.3 7146336.1 7332682.2 7963139.2 8442051.9 11123517 5189723.1 10137032.4 8293930.7 7879379.1 8343080.4 8153203.8 8344661 6810622.3 3997236.6 7068304.2 10031357.6 25953992 8077000.5 11866150.1 7052898.7 5100555.9 8938315.9 9120833 8458197.9 6801282.7 10257330.9 10615414.2 3066926.3 9563415.1 12763197.6 8448839.9 7663630.8 7180737.4 6926363.5 11029312.4 8071848.4 5449957 5764516.8 4662793.5 4486990.7 5256643 5196169.5 8181564.9 7777204.7 26534938.8 8455104.5 10312885.2 8844100.6 8188698.8 9686842.2 7332589.5 7060559.3 8211652.7 10772571.3 10059532.3 19466083.1 8128616.5 9648898.1 7744223.3 6538052.7 8172660.1 6590847 7296731.1 7324771.9 6846887 6571023 8081943.1 8349939.5 9185807 6337239.9 7851415.7 8023153.5 7204327.7 8824161.6 8347163.4 8218502.7 8741831.9 6241984.6 6102489 6880072.7 6378558.4 8311582.5 7439747.6 7948427.5 9794465.6 7462807.6 8022686.2 7605163.2 3951759.1 6958551.2 4823629.7 4825015.8 12011205 13534576.7 9791709 9451125.6 11541410.3 10162825.1 8255258.6 10257540.1 10093018.9 5621473.4 8639941.9 10833749.9 10254084.2 10404893.2 10860404.8 9212255.5 8097777.8 9362520.9 8702768.9 7558830.2 4606239.7 3630197.3 10846294.5 7074412.9 10349251 7465246.7 9875547.2 7096562.6 9529934.7 7695599.8 8157196.5 5675166.8 0 3838024.4 13168334.6 14175354 7160091.1 6116552.5 8078856.2 7567027.4 6845196.2 2736560.1 2643681.6 3544120.4 5012505.2 368.2459_248.7 - - - - - 368.2459 248.7 4 368.2675_259.6 0 0 0 0 21767376.6 0 0 13935783.9 64293188.2 0 0 0 0 18552336.2 0 11154784.2 0 97189712.1 95568953.2 0 155575289.7 0 0 0 46143152.1 0 0 0 0 33536114.4 79077546.4 109288363.9 155218406.5 0 27496736.4 0 24338114 0 0 20869875.5 14269269.5 79410827.2 8428208.2 25097072.5 0 0 94150613.2 0 0 0 0 0 0 0 175676560.2 116331501.3 0 0 0 0 120828982.4 0 0 0 0 57737418 11850128 0 101754949.5 1406168.8 29237716.4 0 41535091 56538298.1 0 0 0 10646874.5 12904366.8 8961889.6 0 10147866.7 37116140.5 0 0 4023037.8 106048140.4 0 2646180.1 7273786.1 0 49214064.6 0 0 6902158.6 3603451.5 0 0 0 0 0 0 0 0 53693052.9 0 1637364.5 0 81558184.8 0 0 26636284.1 72187066.6 12689720.5 0 0 138743513 0 0 32930565.2 0 1990687.2 0 0 81726737 95327256.5 26991727.1 0 0 0 0 1251319.4 97034077.5 121992761.3 11389639.8 0 0 0 16752874.6 31571640.1 0 149846148.9 0 0 0 13917147.2 0 0 0 0 0 0 9229423.4 0 0 25950698.3 81494816.5 10070797.4 0 7844366.3 20416372.3 21408331.2 0 121714075.5 0 1159222.8 42532909.4 0 0 14959113.1 0 0 0 0 0 4488277.9 27663131.5 0 42669025.1 0 165510618.2 0 1828078.7 0 0 46050932.1 0 78725675.3 0 146838333.2 0 21291736.6 16389958.7 0 100048244.4 0 0 0 0 0 0 0 8932139.7 0 0 0 21921611.7 0 7462248.5 0 74148337.6 7741167.2 22997534.4 18313081.6 177997155.4 0 15478789.8 0 27845135.3 0 43486456.3 64670309.8 0 0 50629427.9 0 0 10120015.4 0 13750981 19700158.3 171847042 0 31946724.5 43561608 89813171.8 0 0 27322837.7 8475694.4 35589364.9 31807358.9 0 0 0 0 0 368.2675_259.6 - - - - - 368.2675 259.6 4 368.2804_288.8 222923.6 0 47536 109451.1 0 5954.6 0 35372.9 11091437.8 1021863.6 648018.4 0 0 0 0 45911 325803.6 15706098.6 30798713.5 1495327.7 25161308.2 173223.3 0 64994.4 73451.8 203686.5 18481.8 622186.2 544551.6 592755.9 210810.2 792211.5 49455011.3 316101.7 6428997.3 207709 470089.4 144997.1 0 47468.3 0 0 360548.9 470799.5 162946.5 0 0 0 0 0 0 1384117.8 3232714.7 1727983.5 0 0 5299266.9 4085180.5 4620190.4 2765454.3 0 4251945.1 948024.6 2834739.1 2289416.6 5137951.7 0 2936088.3 2951507 2458822.4 4570162.6 3522882.3 1053639.6 0 1975125.7 1421836.1 98527.7 67785.9 2945756.8 5079135.1 0 3078385.2 3680796 3438508.8 1762456.8 0 2599178.8 3256671 1492130.2 1921725.3 55712.8 413914.1 888051.4 1022282.6 3497419.7 2491063.2 3580401.1 998004.7 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2718637.2 368.9763_76.8 - - - - - 368.9763 76.8 4 368.9849_33.1 2753399.9 3955292.8 0 4803676.6 1071455.2 0 0 625109.3 0 0 0 1226027.9 0 0 0 0 0 0 0 0 0 0 0 0 0 964487.2 2242262.7 0 0 0 0 0 2734862.4 1119876.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3643281.7 2804808.8 1524074.8 1194537.6 2620040 287973.8 627175.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4016335.2 0 0 2164776.7 2194222.5 1817745 0 0 0 0 0 0 4371123.9 0 0 0 2447415.4 0 0 0 0 0 0 0 1256791.9 0 1500771.5 5486354.6 2366061.5 1088308.9 4755106.3 6434162.1 1332577.5 783095 0 0 2340375.9 4063864.9 2124679.8 0 0 0 0 0 0 0 0 0 1667609.2 0 0 0 1338626.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2325846 4329640.2 2284395.1 3526725.5 3706524.4 2747246.5 0 0 0 0 0 0 0 0 0 0 0 0 287865.6 0 0 2331384.7 0 0 0 525196 0 2768565.6 1683846.7 10456.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5641994.9 4471580.1 2540223.7 893238.9 3887001.9 5212186.2 0 0 0 0 0 2921493.3 0 1682955.7 0 0 0 0 0 0 0 0 0 0 0 0 1192326.8 1978358.8 0 0 0 0 0 0 0 0 0 0 23751.7 0 0 0 0 0 0 0 1721817.1 2141350.7 5465721.6 3932664.5 934079.4 368.9849_33.1 - - - - - 368.9849 33.1 4 369.0054_32.8 0 13845541.2 27689579.5 34315239.1 2696148.4 2694222.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52064916.8 56344610.2 2533552.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47586790 46425935.7 36213392.5 23664349.8 16595855.4 13363112.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24125334.7 23078441.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42983792.7 38484755.7 34258435.5 34814796 29567140.4 32192871.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37189998.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22993052.2 18752890.5 15337748.1 25501527.5 21348742.8 25345689.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26195262.5 31179657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19091797.7 9587256.2 15884355.8 27450495 23217732.6 25942975 9511336.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21913920.7 19877199.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22766479.2 20252517.4 17818374.8 0 369.0054_32.8 C13410 Transfluthrin;(2356-Tetrafluorophenyl)methyl(1R3S)-3-(22-dichloroethenyl)-22-dimethylcyclopropanecarboxylate M-H Unique NA 369.0054 32.8 3 369.0198_125.6 0 0 0 0 0 0 0 0 0 16475.5 0 0 0 0 56035.2 0 0 0 0 0 0 0 0 0 0 0 0 0 345349 0 0 0 0 0 30988 0 0 0 0 0 0 0 0 0 150383.6 194876.7 0 0 0 0 0 0 0 0 140371.3 0 0 0 60012.5 44852.6 170500.7 0 0 0 0 0 0 0 152550.9 32633.8 0 104568.3 55398.5 0 0 0 116678.2 0 0 0 0 0 22639.6 0 0 0 0 478331 31423.4 0 0 0 0 0 0 518420 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60265.2 0 126213.9 0 0 66421.7 0 0 0 0 0 0 174268.2 0 64616.2 0 0 70649.6 0 0 0 0 247334.5 0 0 0 0 0 0 0 0 80150.5 0 229186.3 0 0 0 0 0 0 0 0 0 0 0 68112.2 0 0 0 95406.1 780897.6 0 0 0 0 76987.8 0 0 0 0 0 0 181345.7 0 0 51667.8 0 0 143866.3 61550.2 0 0 0 62844.1 0 0 0 0 45942.4 74991.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112869.7 0 0 56346.8 46472.6 0 0 0 0 0 0 0 0 0 0 0 0 307875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.0198_125.6 C00130;C11516;C16699;C19791 IMP;Inosinic acid;Inosine monophosphate;Inosine 5-monophosphate;Inosine 5-phosphate;5-Inosinate;5-Inosinic acid;5-Inosine monophosphate;5-IMP;2-(alpha-D-Mannosyl)-3-phosphoglycerate;2-O-(6-Phospho-alpha-mannosyl)-D-glycerate;2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-3-phospho-D-glycerate;(2R)-2-(alpha-D-Glucopyranosyloxy)-3-(phosphonooxy)propanoate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;NA;InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N;NA 369.0198 125.6 1;4;4;4 369.0442_46.6 849630.4 0 0 0 3566201.2 1194959.9 498479.7 1823926.8 4023220.4 5757217 1581472.4 3814626.3 723671 4801868.9 1409623.5 4636535.8 4709239.7 4477086.8 8219947.2 2816805.6 4429338.8 1905426.9 442577.6 3842046 416850.9 0 0 6546058.3 1657665.3 1321299.5 4754063.5 1848396.4 0 3937905.9 10792442.5 0 3818725.6 449453.9 7188443.7 1479379.3 3416617.5 4676699.8 1533169.9 2864103.7 6025904.6 1973636 5836472.2 6489305.3 0 471036.1 866312.2 939361.4 693415 936685.7 5130136.4 672948.2 2899568.6 2557502.1 3327628.8 2272869.6 5238939.1 2529074.2 642722.4 5310031 5622273.6 1586172.8 3536239.9 1158259.7 3108103.3 1021267.9 2295495.2 745455.5 2826894.6 3482371.4 1059916.9 853264.3 645396.9 2951184.8 3685851.8 2905285.2 11097674.4 2955243.8 584016.8 2726668 8209700.4 3637100.5 7129942.9 585092 2770193.8 597929.7 6083813.3 10701631.6 5065162.5 3772221 2876946.6 3848248.7 4896607.8 0 1329354.9 1369111.6 304017.4 709232.2 422919.6 2023887.4 10348156 9963458.9 3115867 1578408.6 0 2553794.4 4386606.1 3864406.9 4922846 2071487 4703884.6 1400719.1 2714220.4 743362.4 1847737.4 3990517.8 3248473.6 880070.3 3254140.6 0 4015591.7 3403627.4 3125120.5 2906063.9 3523684.5 2315446.5 9945831.8 3612771.9 2107988.1 5744247.4 8243647.2 3027844.4 2964568.5 0 4092926.1 119936.6 5172692.9 1705875.7 3656639.8 1728890.7 6224158.7 4057040.3 453207.5 599031.7 652423.9 961993.1 1049408.8 1228879.3 9544909.6 1710378 2128104.9 1638745.4 3919239.7 7508030.6 6193012.6 2755225.6 7632917.8 3515443 2205614.7 2016405 3471943.4 4970518.4 1220669.1 1547115.5 2152983.6 3690294.3 1542989.1 3266506.3 6842548.4 906329.7 1044039.4 1862463.1 2134316.1 2560400.1 1937646.4 2997115.3 2247755.8 2871019.3 1797210.1 1819014.9 5137454.1 2982638.7 4477269.8 4154637.3 1796008.6 2072360.1 3501466 2457918 14833032.1 5313937.9 3304889 2693956 1135780 1141676.2 1121157.1 940081.3 699285.9 5905550.6 589052.9 3189905.7 2938520.6 450408 2185917 3272641.5 3474981.8 3718196.7 3489942.5 3479760.8 2361144.1 3057493.5 1314876.6 2734769.5 3909522 10890066.4 2078914.7 2932809.3 8115219.2 2365496.4 934097.2 846373.2 3418092.5 2999595.5 5416345.8 1464636.7 1138941.9 4504313.4 10181012.2 6110828.3 2673316.7 1086009.1 0 2512305.5 1816464.8 3927858.8 7548615.1 3047664.8 439441 4532327.2 7092493.5 478628.6 716519.3 1220947.1 1232728.7 369.0442_46.6 C19413 Doxefazepam M+Na-2H Unique NA 369.0442 46.6 4 369.0502_149.2 411987.6 0 0 0 118608.1 117512.8 105950.1 134297.6 104386 32351.2 0 0 0 0 0 0 0 0 0 0 0 0 141866.4 0 103442.7 0 0 0 0 0 0 0 149163.7 0 0 53139.2 0 0 0 141718 0 0 0 0 0 0 0 0 0 0 79018.5 111423 66675.4 0 0 0 130970.5 0 0 71033.5 0 0 0 0 0 0 0 0 0 0 0 262800.3 0 0 145537 0 0 0 0 0 244326.9 0 0 0 0 0 0 0 0 109588.3 0 0 0 0 0 0 0 0 0 155074.1 98780.4 0 110543.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300339.6 0 0 0 0 0 0 0 21152.4 0 112185.8 160051.5 0 0 0 0 131714 103317.1 0 0 0 0 0 0 0 117223.3 56266.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76249.5 0 0 0 0 0 0 0 0 0 0 0 0 0 367373.8 0 0 212562.8 124272.3 0 0 0 0 0 32376.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49395.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129984.7 0 266136 369.0502_149.2 C12400 19-Hydroxy-8-O-methyltetrangulol M+Cl Unique NA 369.0502 149.2 4 369.0545_60.9 0 0 0 0 0 0 0 0 0 168452.8 0 0 0 0 0 0 0 0 59295.7 0 163550.6 0 0 0 0 0 0 0 0 0 0 0 123128.9 138717 0 142753.5 0 0 0 0 105409.5 0 0 103411.2 389065.8 0 0 0 0 0 0 0 0 0 125872.9 266725.4 162961.4 70735.7 210535.6 0 0 0 0 138786.7 159730.8 146012.9 0 303804.1 199717.2 168343.1 0 0 81576.5 0 0 0 0 0 0 0 165587.6 0 122379.2 0 47627.1 0 66520.9 110733.6 0 117306.9 0 109678.8 0 0 0 497085.5 0 0 0 0 0 0 0 285327.2 99403.8 331242 0 0 122301 0 0 0 0 0 178573.5 0 94870.8 0 0 67697.4 0 143327.6 0 0 205260.2 0 0 0 128876.8 0 0 0 73343.5 18218.9 0 0 168150.2 0 278079 0 33931.9 0 0 0 0 107820.6 0 0 0 0 0 0 0 0 311251.9 0 0 0 0 0 0 0 311648.9 65995.3 132812.7 0 138683.2 143463 0 0 58797.8 0 0 0 0 0 0 0 0 0 0 0 55519.2 0 0 0 0 0 306238.9 0 0 0 0 0 81013.7 0 0 0 0 0 0 0 0 0 102883.8 0 0 159454.1 246585 174081.5 147690.6 0 126794.4 0 0 193935.8 0 0 0 101771.7 0 87580.7 0 0 0 0 0 249073.9 0 0 158612.2 0 0 0 0 0 0 0 0 33934.1 0 0 0 0 0 0 0 369.0545_60.9 C04409;C12400;C18478 2-Amino-3-carboxymuconate semialdehyde;2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate;19-Hydroxy-8-O-methyltetrangulol;Oxyquinoline sulfate 2M-H;M+Cl;M-H2O-H Multiple InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N;NA;NA 369.0545 60.9 4;4;4 369.1498_44.4 136294.5 0 61809.3 370098.9 422119 146097.7 274700.4 229570.8 0 604720.9 0 587855.2 154669.6 541046.4 0 0 227190.4 452275.8 637877.1 284072.8 308870.1 315378.8 155259.9 251760 201059.2 104741.2 0 498016.9 694608.6 0 972027.7 555842.8 168982.3 1161494.4 0 98872.8 313280.8 0 792769.4 95374.4 570535.6 275627 86296 276660.9 0 0 649282.6 716391.1 0 0 0 0 0 0 267958.9 0 309769.4 274518.5 409044.6 0 207275.8 124162.2 0 507762.5 143240.6 237493.9 496420.1 165192 281139.8 145490.6 187716.3 0 0 230935.8 0 0 120641.9 178773 495735 161710.7 453010.9 183279.3 0 214748.9 1050038.7 644936.2 473528.3 72881.7 0 98076.9 1184632.4 904229.3 352443.5 918936.7 180037 1285514 770063.6 0 0 0 0 0 0 307191.9 1548314.8 725709.6 577488.7 149522.9 0 189611.8 441571.1 0 712136.1 0 0 0 135186.4 137773.2 67488.7 341367.5 256805 0 386810.8 0 170875.9 470441.4 0 150592.9 508231.2 183690.9 1132920 0 0 874437.8 546025.8 147794.8 325667.5 0 303016.3 0 399293.7 371731.1 388918.1 258274.1 676161.7 197328 73966 0 0 0 0 114909.2 1253711.7 168930.6 0 222565.7 0 696695.4 0 165445.1 0 593190.2 101217.4 197177.8 0 946170.7 0 0 284865.1 304860.6 161641.1 539176.6 0 64664 0 572924.1 320721.7 151142.9 318917.2 147196.1 980578 583815 220063.1 227311.2 440497.1 478911.2 563677.7 237676.7 78587.7 0 359594.1 0 1324021.7 518038.6 524792.1 459126.1 141203.9 111721.2 90107.3 0 0 0 232793.3 1293544.6 427063.8 111335.2 0 1350673 470836.5 0 519950.6 301303.1 271488.8 270306.5 305533.4 279358 229335.3 1040814.6 193284.5 183680.2 609926.7 351530.5 0 0 519858.4 0 320146.1 333647 0 0 241606.9 0 239778.9 0 0 0 0 0 0 241419.3 0 621764.9 470286.1 128580.5 33160.4 171724 129664.1 369.1498_44.4 C17005 Callytriol C M+Na-2H Unique NA 369.1498 44.4 4 369.1545_42.4 18706908.2 20916733.3 24378095.3 24538377.9 39668187.5 28305478.3 32015726.2 25543413 60750882.5 39315314.6 68415562.3 66684124.2 30795524.6 53859131.1 46541996.2 46441100.6 44246827.7 50937058.8 55888658 32961383.3 33546152.9 50790737.7 28392572 69712073.5 15869441.2 26459716.8 26412024.2 43493581.6 48549158.6 67475047.2 51365471.2 27252461.5 36312533.7 31297593.8 105063107.2 32131946 69399299.7 16033660.4 94347836.2 47416005.7 50400285.2 74632592.3 42276410.6 33630831 44410237.6 37150570.7 55076263.2 84917429.6 23481876.2 22917857.5 26594053.1 28629138.5 30982824.8 31214412.1 67502443.2 21764712.5 54200480.9 52853542 45044163.3 40152160.1 62507351.9 56117109.8 18919919.5 72919490.5 69445749.1 44184170.9 58601348.9 32500629.8 44190927.7 17125645.6 48832331 43913649.9 64946516.3 19872051 31709923.6 32745029.6 37210286.7 69907873.9 34070087.3 27945246.1 95896209 27855506 25233759.8 22740518 50806166.7 59455586.2 43374916.5 25477440.4 45096217.7 15401184 67097644.7 96018182.6 49816466.5 23022988.6 22650420.8 43584911.6 27711918.2 31326679.3 29401834.6 31360977.5 26542507.5 26579794.6 26933891.5 43733642.4 71855449.2 65431437.6 39070463.6 26254772.9 32454600.5 48074930.6 24452220.4 72066546.9 25802254.5 36330057.6 90129965.1 22924585.1 58529501.5 47166472.7 30138422.2 30243973.3 30445209.7 52738457.1 54669841.8 27076115.3 29861077.7 25832268.7 52434672.6 47021603 76153434.9 46459601.7 54939574.5 75932071 61129119.5 94535158.7 49901419.5 68030255.2 34711744.3 20875979.7 30354090.7 35476882.2 67001762.1 27719914 27603626.8 50119581.4 77165950.1 24749405.8 28805116.6 29595758.1 24920812.6 20905882.8 16893570.5 17921895.1 37474475.9 31616388.9 59672900.8 39308516.7 36066988.8 58115517.5 44583861.9 23146402.4 63071021.4 62778800.1 9940778.3 24059452 75241369.6 85148612 23799519.9 69331561.4 37681152.1 37125973 19142554.9 43718099 66759226.5 17175593.4 19218639.8 70764595.8 9954008.5 26804524.6 31901735 53232764.8 42583142.9 42880568.7 72505281.6 66639072.8 64007948 60307933.6 50889318.7 54862033 26583120.9 41645815 57472708.3 52158157 62771116.9 71233128.9 35358496 51720376.8 30637148.9 29938240 23266666.7 24293549.2 24875998.1 24632966.9 20663908.2 75637851.9 70597400.6 23969923.4 42549362.1 36226781.5 41305824.4 35552975.7 57972822 57519256.2 37473924.5 47956131 13301856.8 45111422.8 51004048 65656037.6 24467074.3 68721373.1 80636681.7 43710085.8 24031331.8 23898520 61886578.2 67936888.5 76894875.3 14743158.9 28628829.2 53387427.7 62982754.5 57776709 32359550.9 26649558.4 22315151.2 43724077 35708421.3 85483558.2 49410215.2 33277077.3 28012943.3 62148167.3 78968310.1 24162557.6 24111578.2 26883628.6 22256904.4 369.1545_42.4 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M_[+1];M_[+1] Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 369.1545 42.4 2;2 369.1662_42.7 6696111.9 7281062.8 8611171.5 8406869.3 14576771.4 10590656.5 13067587.2 8960778.3 24119174 12645618.3 30439547.8 25458620.1 12349074.1 19025645 19787474 16453691.7 16088295.7 18694278.9 18225041.5 11977620.2 11724447.9 20666660.2 11989741.7 28464533 5870588.9 8727857.1 9001806.6 13487760.6 19301162.5 30221865.8 18145802.1 9921666.8 16609807.9 9773929.8 46679408.6 14684830.3 27506372.3 5810657.9 36984633 19713744.4 19339638.1 28736589.5 17927457.2 11666811.8 15258643.7 14514143.5 19329765.9 32481286.3 8496860.6 7989783.1 9787175 10167488.5 10789970.8 11268379.6 26606279.2 8178089 22356630.2 20762778.5 15546367.1 15201439.2 23763792.3 23610038.2 6887452.1 27243466.9 26277623.5 19168044 21966988.2 13319024 14722815.5 5278667 19887906.2 20777049.1 28153219.5 3513779.3 10696588.2 11380514.2 16867616.3 31566760.3 11297272.9 8250218.3 36420729.2 8877531.8 11317795.6 6579413.7 28491792.3 19713560.2 10753601.3 10479976.3 16557469 4158515.3 21856938.5 32671771.9 15748967.4 11032700 5888548.6 23874227.5 21726830.4 10095188.9 9266727.7 11588381.4 9747840.1 9091182.3 9448926.9 16642023.6 38325526.4 20140944.6 21770649.7 8359410.1 14007476.2 18751116.4 11753455.3 28806649.7 12577214.9 13584465.1 36726765.9 7993790.2 22489376.3 20220198.2 10553796.5 9073749.2 9057997.2 22672918.1 20966978.7 9457689.9 8760577.9 6343270.2 22857677.9 16975341.8 29775158.4 17216350.2 15333938.4 29941775.4 25456833.5 35224137.1 13418226.8 26931539.3 11328207.7 5445392.9 8189521.9 15437211.1 24957986.6 8807510.4 7979461.3 20719806.8 29453399 7696784.2 10449522 10810582.6 9220226.2 8512723.1 7958705.3 7454081.7 5509196.4 13220116.2 25055344.1 16591141.9 10617851.7 15246822.1 11389357.4 7979869.1 17812061.9 22321069.6 3269537 8975497.1 28969280.6 34522647.1 10900441.3 31116415.9 14433619.9 12299715 7139479.3 12973946.6 37660441.4 7801783.6 8310701.8 31452588.4 3403571.3 10074225 12610238.3 22085072.6 15548893.7 17521794.3 31886446.8 29588750.9 22622055 24213848.6 17394084.5 19429279.2 12358498.4 17444364.9 22876548 22338765.7 13195432.1 25313291.3 11228295.2 21250628.4 13494420.5 13921759.5 10128826.3 9138982.3 8711852.4 9352799.9 8165204.3 27213804.4 32385115.6 9950182.7 17977279.3 11175692.9 15580194.2 9410465.5 22768922.6 21744664.2 15081986.9 19031553.6 3568854.3 17972081.1 18788499.3 20932153.2 7993565.2 30760405.1 29558359.3 17877845.1 8533570.4 8704078.9 26594677.5 30222458.2 31668755.9 4012173 11166851.2 20059283.4 21039430.4 19333170.2 11348813.8 10732072 9657304.9 17227276.9 14270059.4 39208734.5 13806048.2 12028539 12265779.3 23252629.4 29595322.9 8438999.3 8685973.4 9818453 8191887.1 369.1662_42.7 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M_[+1];M_[+1] Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 369.1662 42.7 2;2 369.1741_47.2 220866109.2 205752242.1 220145993.5 242296405.4 580216996.3 279735576.8 170380638.9 365087780.2 784214998.5 870237086.9 331396005.2 639932920 192164464.7 754338449.9 290184230 733551475.2 700079108.4 758522529.9 1422561255 489879543.9 668398255.9 423650541.6 139026781.7 685015378.5 120500930.9 264498980.3 247090542.1 1061578806 391138050.7 321951569.5 804659187.2 393439616.3 104164246.3 611195866.4 799783268.1 82923894.1 720921445.6 117710360.5 1190821145 332637475 609027474.3 735868553.9 259582786.4 490821679.9 895455608.1 358974234 877207166.2 1073881871 235907234.8 228923035 263574410.3 282037389.8 289224819.6 280642465.3 726052640.3 142737366.3 464633278.3 476964211.6 514176304.5 381241214 794442783.4 462316867.8 125239376.1 794596947.8 889095552.8 308965489.2 629013545 225417905.4 509135483.9 168375170.1 423590849.7 163260937.7 438700358.4 560037016.1 295559602.4 302806152.7 136242612.7 437975822.9 562545348.6 444304546.6 1407571113 391257887.7 139176822.6 417941554.9 1142327051 621553895.2 1041394899 143176084.6 436746349.3 143729451.8 999885475.6 1557222565 709312470.7 568442197.5 437604500.7 575622640.8 658509546.5 287400243.3 288410701.7 310001868.8 235803793.5 230522973.8 229195107.2 349490382.4 1384449646 1253236154 463547548.1 303015912.9 81878306.3 366784690.5 646369236.4 743267244.6 705167294.6 363224838.3 782973207.6 252444692.8 475125645.6 217323362.5 369705764.2 657652670.4 570357916.4 255491462.9 596638378.1 235283306.6 617277909.8 554065454.9 572889716 487843784.9 628330896.6 375905993.4 1436601805 610500864.7 403103328.5 978576459.9 1291151692 526815755.3 502822108.5 262065081 633098594.1 89092294.7 710037625.8 307804095.4 515888770.3 312258616.3 732069831.3 560677772.3 199883295.1 224454348.5 199313798.8 272713142.2 247631191 252667115.2 1374840202 306403481.1 278509853.5 323913680.2 568687940 1021353747 847960207.4 397770059.3 1042255502 598401914.7 335607590.9 334508059.1 558143826.4 781151312.3 244213901.6 306307018.2 358940761.1 559942999.5 304532097.2 536877615.9 1017848570 238565738.2 254003528.5 329758666.8 359538434 434116941.5 346467176.7 448269695 387518328.4 461165811.9 317851059.2 327385836.5 679954066.7 479226099.1 670121361.8 650960718.3 312008485.2 322179112.9 556414748.1 424780960.6 1987927212 814141887.4 520196301.4 436196281.7 275515351.5 230862160.9 264370414.9 260462117.8 245246713.1 261231333.9 162364172.6 635333351.4 481737978.7 185701567 326897085 536503915.9 527124305.1 829996432.3 566335585.8 568044047.5 384229027.9 540600228.4 226576354.4 420883010.6 647267201 1481498583 360047267.2 474729172.4 1097808665 341547625.3 253524293.7 248336046.8 548614072.9 478692848.6 710382455.9 237635584.2 242360957.3 706261425.4 1432746657 758422043.2 466767499.7 235252464.2 125526734.3 414103725.2 355680856.4 587367173.1 1189670454 590089955.4 146500880.4 738825246.6 1075150042 265524704.6 249672152.9 274094635 283416843.5 369.1741_47.2 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M-H;M-H Multiple NA;NA 369.1741 47.2 2;2 369.2045_222.6 0 1771930.6 2254101.2 2312149.9 605589.2 1287162.3 0 1493561.9 314723.2 354154.2 781207.6 264560.3 784348.8 204675.9 0 487872.6 0 0 0 797929.5 0 538385.5 0 0 0 2021832.9 2003229.5 0 452242.9 744544.2 0 1706533.4 998317.4 0 0 567018.7 0 420113.3 0 677669.8 0 274208.6 1510090.4 480683.7 387055.3 1468800.7 0 0 894200 1568040.8 1382039.6 845233.5 2071589 1970068.4 0 240634.7 0 0 0 0 617673.9 0 194323.8 0 1661049.5 0 0 0 0 0 0 703948.7 0 0 1477114.2 1762629.7 0 0 649195.1 0 0 0 475486 0 0 0 0 0 328538.7 0 0 0 0 0 0 0 0 0 1038858.8 694129.4 1080816.6 1187902.6 1222334.7 0 0 0 0 0 341378.2 0 0 0 0 0 0 0 2492059.6 0 0 0 0 866277.8 0 973205.7 0 0 0 0 0 0 0 0 708330.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254900.8 606316.2 693075 1218691.9 759579.9 0 0 0 0 0 0 0 0 0 0 0 0 664382.5 0 0 0 0 0 0 0 0 842162.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975043.2 962968.5 0 0 809882.5 897421.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710015.7 722337.9 0 0 0 0 0 0 0 0 0 0 0 0 1242955.9 0 0 0 0 0 0 730413.1 0 0 0 369.2045_222.6 C18488 Spiromesifen M-H Unique NA 369.2045 222.6 3 369.2282_60.2 0 17634057.9 12859882.4 12365797.5 0 0 0 0 0 0 13212373.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13401742 13325300.3 0 0 13820100.2 0 0 1776933.9 0 0 2588636.5 0 0 583104.3 0 0 0 0 0 0 0 0 0 12295585.7 11711218.3 20061575.9 19325702 13659064.9 12937546.1 0 0 0 0 0 0 0 2942588.7 0 0 0 0 0 0 0 0 3280919.3 0 2241181.8 0 13707698.8 13885138.5 0 0 0 0 0 0 2206361.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12973086.4 12463236.4 19551027.7 17613505.9 11793379.3 11144075.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1804537.9 0 0 0 1902644.8 0 12081057.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14793237.1 15051694.7 20113869.3 16872299.2 13412152.4 7921818.5 0 0 0 0 548011.7 0 0 0 0 0 0 0 2030829.2 0 0 0 0 0 0 0 0 12663661.2 9246240.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16447072.6 15951797.6 17969421.4 19688495.8 11686650.1 11206559.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11027715.8 10567341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10786196.6 9753183.1 16891469.8 0 369.2282_60.2 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M-H;M-H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 369.2282 60.2 2;2 369.2709_259.8 0 0 0 0 2061427.9 0 0 986615.3 7173387.7 0 0 0 0 1672844.8 0 566312 0 11196829.2 14231209.7 0 18855676.1 0 0 0 4770899.3 0 0 0 0 3194105.9 9961211.4 12865917.4 18746858.6 0 2524870.8 0 3067011 0 0 1093881.8 1222025.2 7215181 0 1821442.4 0 0 11130032.5 0 0 0 0 0 0 0 22727313.4 13409022.8 0 0 0 0 14679414.1 0 0 0 0 6215483.2 1104914 0 10969274.4 0 2765182 0 4862535.5 7443776 0 0 0 865371.8 1381378 745285 0 727342.9 3296593 0 0 0 12941145.7 0 0 0 0 5172818.8 0 0 345404.1 0 0 0 0 0 0 0 0 0 5387078.6 0 2035359.8 0 8953386.6 0 0 2967260.4 7886525.7 715374.2 0 0 17082689.8 0 0 2755482.9 0 0 0 0 8964115.6 11559251.7 2223776.8 0 0 0 0 611800.9 12674162.7 14893831.4 0 0 0 0 1231172.2 2461501.2 0 18678715 0 0 0 487100.5 0 0 0 0 0 0 1936768.2 0 0 3359259.7 11109924.3 1648784.3 0 984169.8 2923977.6 2394485.7 0 15326068.3 0 0 6127825.7 0 0 2106761.9 0 0 0 0 0 1649737.9 3765176.9 0 4124694.4 0 21596698.8 0 757253 0 0 5495155.7 0 9946348.3 0 18617389.9 0 1780288.9 2352586.2 0 12814993.3 0 0 0 0 0 0 0 0 0 0 0 2251189.5 0 0 0 8124088.1 0 2229896.8 2259161.4 21719286.4 0 0 0 2186331.4 0 5346466.7 7330537 0 0 4695379.6 0 0 0 0 1552965.6 3036671.9 19922006.7 0 2917028.6 0 9289696.6 0 0 2605990.2 0 4776940 3285252.7 0 0 0 0 0 369.2709_259.8 - - - - - 369.2709 259.8 4 369.2836_178.3 226428.2 70346.7 22591.8 130482.8 191058.9 241600.8 197606 142948.2 191608.1 316445.4 173800.2 151245.5 105436 70213.2 230350.5 69514.2 115361.2 631056.6 283182 133883.3 273901.7 279264.8 117773.2 383909.6 72595.2 66877 0 104399.2 227135.2 151481.2 114737.3 0 167016.5 254104.3 195806.4 114339.2 202527.1 77024.5 133243.5 189454.9 103099.1 185835.8 211427.1 125348.1 306753.3 421141.7 70123 136378.3 111160.8 24214.6 99848.8 60214.3 8522.6 0 0 0 212421 230248.8 153806.3 156773.6 200941 258444.7 119088.5 118466 128970.9 355342.1 142712.1 207515.8 241954.8 186352.6 180525.8 274544.8 260433.2 256764.1 78987 26480.8 174319.2 257355.6 226063.7 157166 271939.7 92025.7 166448.8 55221.6 172697.4 129039.2 0 156344.5 228000.1 0 193962.8 270540.5 127751 298428.5 44053.2 268305.8 219546.3 49853.5 14178.1 139742.5 89103.1 87893 801582 113075.2 131043.4 114814 176930.9 179670.1 166326.3 148640.8 136530.8 112377.4 159710.2 109731.3 166131.4 161440.1 182270.8 152647.1 177017.7 0 160693.4 152931.2 139003.8 0 208620.8 250390.4 194381 155485.7 142076.1 156464.8 116882.1 326149.9 189065 0 97463.1 251252.3 162969.5 0 156739.5 157011.6 95736 192296.1 131361.5 136195.1 138301.7 367148.8 0 0 0 0 0 0 247553.4 131558.1 235399.2 38077.1 0 95505.5 144386.3 130722.7 249535.9 49096.7 149453.5 187749.4 289176.5 0 66218.3 87814.3 236577 126770.9 161456.6 118764.3 82804.8 0 0 228688.9 217624.6 208835.3 274803.8 179725 0 193308.1 104972.5 187729.1 254069.8 55643 295169.2 172333.3 240205.2 0 96628.7 18940 396662.5 321148 223702.2 153321.1 0 113017.2 0 0 683417.6 0 167912.2 105885.8 133118.3 0 133334.4 137768.6 190750.1 126628.9 140019.9 140537 180497.6 137385 0 131315.2 196281.5 147031.9 574153.2 135631.6 221228.8 126953.5 0 161300.1 90237.5 168551 140521.4 112522.7 128853.1 166079.1 175695.9 189943.6 128873.9 0 0 137493.7 131554.1 128913.2 164330.4 164294.6 112859.8 159372.9 213885 0 0 0 0 369.2836_178.3 - - - - - 369.2836 178.3 4 369.2837_284 37512.9 0 94786.6 38006.2 624160.3 26687.7 0 23228.7 52865.4 379161.7 472858.7 129072.3 80064.2 162685.6 31783.7 78372.6 92277.1 301981.3 244312.2 219681.9 206028.8 29505.6 0 139383.6 145075.7 43441.6 0 150425.5 257424.3 2911476.7 2473551.8 5590880.8 7545047.8 144590.9 2135.4 70556.2 73877.4 36755.5 256829 681928.5 0 1057830.4 616735.1 297362.1 90438.8 0 0 0 0 27292.4 0 96670.3 220387.2 0 0 8048949.1 487974.8 270257.4 150000.1 396142.7 196456.9 766547.2 117448.8 249875.1 111825.1 268510.2 0 14589.3 0 197901 303439.7 172937.2 0 0 239566.4 152981.6 143091.7 677238.2 286316.1 201733.8 0 838432.2 91576.5 106846.3 0 0 0 0 0 0 0 0 0 0 1106418 239949.7 0 129001.1 0 125614.1 0 254000.6 0 0 376566.3 1566716.5 160585.4 402971.7 229544.2 174687.2 215079.7 0 0 0 657418.7 0 0 195420.9 305984.9 0 0 301897.3 159903.3 0 0 283271.1 0 138211.5 0 157669 0 413133.7 432668.3 0 0 198992.5 463586.2 0 2513418.1 0 281467.6 0 0 419938.2 169248.6 173032.9 0 0 0 0 0 0 0 0 12202.2 0 0 0 0 1320995.4 0 0 0 0 0 0 0 0 0 0 508131.1 0 0 0 0 0 3926046.1 0 0 0 0 193819.6 26409.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101901.7 0 0 762501.6 0 0 0 0 0 157769.1 0 0 0 0 0 0 0 2318311.9 0 0 0 0 0 0 0 0 703099.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2837_284 - - - - - 369.2837 284 4 369.2838_224.8 15927.6 209271.8 141015.5 141417.5 177949.7 294367.8 238305.7 67876.1 322897.5 221703 303914.1 261246 125430.2 62386.4 813933.5 137227.6 155463.5 236297.4 320121.3 178494.8 201875.5 220776.1 205177.8 201585 158125.6 1029121.5 141334.4 128019.7 163249.6 282295.1 914425 0 398902.4 451145.1 184111.3 250065 230270.1 74582.3 85058.5 232840.6 366643.2 249674 336862.6 166637.7 101234 276109.3 163940.4 130951.5 112702.4 74522.1 190025.5 404543.9 165876.8 0 0 0 121081.4 114980.8 152500.5 153227.7 184133.6 308268.7 353369 95475.9 183154.3 197700.8 114243.4 196054.6 0 252208 495520.3 218140.4 160657.1 1263078.6 224058.6 127893.4 160252.8 139783 95415.4 277498.5 294286.8 341811.7 179840.7 147438.7 158485.1 690903.7 0 0 186437.8 0 0 393313.6 183158.1 119124.5 145993.6 192721.6 134740.6 141731.4 112705.7 216362.1 629649.1 90595 0 76383.6 51759.1 0 337058 218076.1 264265.4 128259.1 354456.7 0 0 0 322562.5 61835.8 0 264177.5 267674.1 0 0 466888.8 377064.3 0 1108928.5 61319.1 143697 333251.9 215150.5 249237.4 86595.9 197045.7 274721.6 0 226754.3 132123.2 198711.2 0 189306.4 0 144789.5 0 0 41764.5 225513.9 0 0 0 0 0 0 0 0 176396.8 87812.3 0 0 0 0 346663.1 150323.2 0 389782.7 228374.6 253571.2 0 211267.4 50986.6 429277.8 232332.5 235221 111673.9 129212.5 0 0 854120.2 257276.3 296466.5 111918.9 33373.4 0 94812.3 87855.8 231648.4 0 180080.9 521131 0 285107.4 0 139743 106807.7 691646.1 0 0 0 0 57427.5 0 0 0 0 74445.8 129448.4 64837.3 0 236073.4 0 713834.5 61428.4 0 72858.4 172977.4 0 0 0 417325.9 0 0 0 599427.9 0 0 278491.1 56420.1 549772.9 215270.3 0 0 47159.7 417962 0 0 0 0 0 0 249294.7 267363.9 411904.6 53254.2 163720.9 289943.8 0 0 0 0 369.2838_224.8 - - - - - 369.2838 224.8 4 369.3006_293.6 3373215.7 3252700.7 3489275.2 3869887.9 3715280.5 2418278.6 2159665.3 2051018.1 3528812.7 5339717.2 3166688.8 2461422.6 2168790.3 2544437.7 2493556.4 2134261.5 1752629.4 2662819.4 3673500.2 3169620.9 6541087.8 2938280.6 2252895.9 2310991.9 1427433.2 2612469.6 2381293.9 4541223.1 3837126.8 2375225.6 2293146.4 1748777.7 2175174.8 4291219.5 1524122 2437326.7 2994674.9 2023696.2 1318834.1 3055759.7 1861851.9 2997211.9 4002196.5 2533308.2 3844350.6 2409210.1 6809191.1 2418218.1 2559096.5 2730105.7 1953379.5 2597452.2 3282403.7 3342419 8429605.5 2206996.5 4230408.6 3233055.9 3080189.1 2999258.7 2610741.3 2852479.2 1860552.3 2885269 2484308 3673468.1 1921478.4 2805920.9 7077613.6 3390422.1 2625281.2 2946408.9 2630710.8 2463338.1 2681097.6 2614990.7 2431224.9 2461153.4 2640438.2 3262816.5 3006384.1 2303346.7 2700412.9 2484784.5 2400081.2 1963215 2227494 1125618.6 3196994.1 2861236.7 2019040.1 2852963.6 2532988.4 2292055.5 2748812.3 2232387 3486413.3 2864347.8 2989267.7 1504251.4 2023126 3288713.3 3280072.2 1503018.5 4949342.9 3666647 3234987.5 2576732.2 3520449.9 2771764.8 2689987.2 7086499.4 3252550.1 1497150.9 4374472.5 1619522.3 3464813.6 3716292 3786916.2 2493388.6 1082264.4 3438778.8 1918291.5 3202725.9 3081564.5 3941295.9 2273562.2 2158633.3 2614070 4079908.3 1848335.4 3742020 2250547.4 3416602.4 1897712.5 3585498.3 2525554.4 1841066.1 3533178.1 4437739.7 2334647.8 2460310.7 2144809.4 1313853.2 2525944.5 2642141.9 875112.8 2148012.2 2155121.9 1401294.7 2160310.9 3505872.4 0 1821746.1 3556719.9 2744975 7064140.4 2782705.8 2814877.4 2760503.4 2191721.7 1876506.7 3170425.9 4149138.9 2731704.6 3995564.8 1966191.4 3450572.4 2848458.5 2387927.8 2525120.7 1937232 3180288.4 4482216.5 4199903.5 2673327.4 3059262 3083635.1 4570711.4 2329463.4 825505.8 2183537.9 3124463.9 4153853.8 4069279.9 2250077.8 2155970.7 2703680.5 1390571 1949924.1 1005151.3 2439048 2605214.2 2298565.7 3547799 2291230 4516215.5 2854910.6 1472498.7 2968449.1 3040864.9 3506759.4 3461710.9 4132038.2 2004432.8 1249078.1 2551266.8 1559184.3 1577621.9 1521293.3 2640095.4 2742892 2668410.5 3205666.5 1974676.3 2323194 5255494.6 4061476.1 2251562.2 2109018.8 4155533.1 6947902.9 3664081.6 3726298.5 3686198.2 2573332.8 3722716.7 1689853 2585938 2887569.7 3366316.2 4337610 2080046.2 2526376.6 1328951.8 2482627.3 3110590 3509464 2671234.2 1984336.5 2068536.3 3157304.1 2424312.1 3524983.8 3131680.6 1054685.2 1242709.8 369.3006_293.6 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M-H;M-H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 369.3006 293.6 3;3 369.3041_46.6 469442.2 304212 352755.2 525977.2 3432232.6 904522.6 0 1783501.9 4380816.8 5532215.3 0 3678265.8 615821.3 4460005.4 0 4420318 4277028 4467770.3 9118506.6 2635326.9 4258789.8 1835693.5 0 3842047.3 0 412516.3 477100.8 6565579.2 1555730.8 0 4895622.9 1761062.8 0 3747505 9440808.1 0 3832270.8 0 7140125.6 1252744.2 2660051.1 3346469.4 912387.4 2604465.7 5989740.3 1444006.9 5145364.7 0 421481.5 454954.5 595068.4 520802.1 0 0 0 140328.7 2391295.1 2504917.2 2761609 1685431.8 4775407.2 2227899.7 0 4746325.9 5310210.5 1187775.5 0 693688.5 2662948.8 393225.8 2091511.4 201931.1 2161679.2 3173660.8 808738.3 711760.2 0 2376800.9 3072691.7 0 9701701.9 2052433.6 0 0 7034460.6 1644367.5 6747595.6 0 1948618.8 291085.4 5172268.4 10214487.2 4617919.6 3469017.6 0 3947137.8 1782661.6 867275.2 720355.7 0 901848.5 717049.8 683266.6 1747330.2 10524091.7 8021043.4 0 0 0 468125.6 0 2785995.8 2447886.7 0 0 0 2596995 0 0 4484045.8 2567613.4 0 0 775240.4 4259291.2 3419130 0 0 0 0 2658394.8 3419944.7 1922713.3 6194894.5 8000643.1 0 0 0 4181162.1 0 3659885.9 1384281.3 2897989.4 1417714.4 4357669.2 3642273.7 335712.9 580025.8 773878.4 1296678.1 1235279.4 1275211.6 10862085.7 1818571.9 1556202.7 1741846.2 3662534 6361377.5 5796235 2368146.8 7112775.1 3885936.6 1737329 1690933.8 3477514 4829003 1180659.2 1324173.6 1840230.1 3518041.3 1244423.3 2094538.9 5823727.6 1375823.9 1578238.4 1575393 1725863.1 2325273.5 1558090.1 2028073.9 2147797.6 1877703.4 1531462.4 1351684.3 3117696.5 1791643.1 3389864.3 3086780.8 1511242.4 1727780.1 2704455.2 1963172.3 15039891.4 4366034.3 2323733.7 2207608.5 1841850.6 1502095 1393908.3 512530.7 857457.4 1041408.2 0 3153939.5 3627358 0 1920906.8 4769492.7 1550555.7 2954382.2 3157252.9 4252520.2 3168063.8 2707839.2 1620211.7 2944518.9 6777150.5 0 0 4254541.6 0 3214969.6 987119.7 914061.8 0 0 0 0 0 0 0 7458313.6 0 0 0 0 2621401.1 4884020 0 5155370 241599.3 0 0 1503742.3 883215.9 0 0 369.3041_46.6 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M-H;M-H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 369.3041 46.6 3;3 369.6761_235.6 0 0 0 0 291324 0 0 0 0 1750844 0 0 0 0 0 0 17231.9 1064242.6 1663730.9 121556.9 436981.7 1940804.9 0 309967.7 1826277.5 0 0 428212.5 490850.7 1770387.5 924410.1 128344.2 260698 193831.8 0 148375 1403112.6 115449.5 554978.9 415273.4 0 1938016.8 241736.8 154312.2 869775.7 1297496.7 404208.8 471667.4 2684832.8 783511.4 1880788.2 1253187.7 4187558.7 2574316.5 983563.2 302187.8 577566 489513.4 286829.4 433822.8 445485.1 577395.2 292110 569774.6 420175.7 1608297.3 177493.6 322431.1 520200.3 715932.9 555958.9 665667.5 312591.1 563157.6 436860.3 2650390.1 0 370284.6 577131.4 792372.5 503545.7 475981.7 606998.9 353589.3 402190.5 1402788.9 569364 242554.8 607981.2 491256 233500.8 487840.8 502041.7 491220.5 538709 553573.3 1329339.1 1918032.3 1534572.2 1206564.3 4453484.7 1930301.9 1683791.4 120007.5 854112.2 258089.3 1055917.5 804788.4 532880.3 1029012.7 247350.1 351076.9 660974.3 243809.3 1107392.3 192973.4 870894.4 652670.4 793985.7 541282.5 0 651513.7 523206.5 189647 898792.6 1255879.2 456747.9 212539.2 495830.3 449776 0 1105843.5 734023.5 547329 142576.7 306108.1 399614 0 389343.5 419233.4 1657233 540994.7 0 0 277830.6 1564005.1 1436984.4 802161.4 1731048.6 0 549998.4 983525.2 0 1553590.5 1030945.1 1218556.3 133771.1 293616.6 410306.7 684592.8 1270375.2 0 160141.7 1082382.8 355305.5 899405 693787.4 848799.5 950919.8 0 307579.6 0 1435233.6 291066.6 2083909.1 1363392.3 753832.6 1269626.9 864641.8 185297.7 294976.8 777078.3 1510665.6 528468.7 642310 184529.9 2460270 786533.1 102016 424414.4 0 74197.7 124142.3 755661.3 574257.3 0 1825285.7 3315347.8 0 1879694.6 0 1001798.6 561162 602404.4 850988.3 279771.9 597565.1 1574668.3 228060.2 398450.7 143150.9 1572840.2 469636.3 0 3721539.5 196256.8 930951.7 277168.8 301778.7 292395.1 908576.6 454615.8 1171201.1 613078.3 554434.5 394551.5 1465702.4 0 754347.6 0 556607.9 0 241421.9 596792.5 0 717217 0 329159.8 598560.4 580925.3 0 442110.7 0 2821288.9 321213.4 0 617911.3 369.6761_235.6 - - - - - 369.6761 235.6 4 369.8519_30.4 2370741.4 1704450.8 2678323.8 3906999.3 1715054.1 1486700.5 2442752.2 1756238.3 3671853.6 2180915.8 2428484.3 2886784.6 4258241.5 3465134.1 3327184.6 4504191.4 2059839.4 2665144.2 3147053 3023376.2 2695648.1 3801173.4 3628045.4 1584597.7 3094142.1 4314572.1 4058945.7 2939499.2 3418590.6 2980724.4 3887848.7 3376144.4 2545846.9 3277901.5 2913091.9 2653356.4 3049578.8 4051445.3 3628811 3787734 4394647 2598961.7 3199348.3 2549569.5 3017610.2 2610329.8 4255256 4120050.3 3323538.5 2374789.1 1314993.2 2243998.9 1384931.6 0 2983652.2 3073748.7 2738213.2 2621334.6 1730451.4 2590042.9 1217779.7 4048186.1 3365137.5 2347217.8 4232829.2 3893012.9 2307357.4 3455077.7 2243039.7 2946119.1 4213486.4 3020602.9 3668251.1 2236754.5 0 1185178.6 3388962.8 3587112.1 3430661.5 3270362 2668640.4 3757519.9 1950665.7 3318114.5 3259153.4 3384195.9 3304758.1 2947605.4 2214945.3 3738283 3823173.8 3984181.5 2915210 4240598.8 3743514.4 3563083 4334405.9 3369834.8 3017996.7 1761382.1 1151422.7 3122446.4 2243536.3 2395862.3 2214086.2 3540675.5 1596470.5 4665428.4 2260989.6 3081906.8 2198947.6 2641461.8 3329261.9 4304799.6 4020406.8 3369822.1 2702372.6 3463871.4 2586567.6 4449554.8 3268601.4 2953956.9 2787343.9 2022934.4 3332268.3 3634011.7 3155021.8 2372890.4 3402850.8 3048487.6 3047170.8 3431712.2 4406036.9 2878993.5 3115258.4 4009764.6 3472606.1 0 3750436.9 2162757.7 3163914.3 3578190.8 3012828.1 3839228.7 3804618.1 3437381.1 3886177.5 2131940.6 796109.7 7237.2 2260500.3 2487182.7 2267611.6 2518538.2 2072698.5 4528383.2 3140454.4 3032761 3499838.5 1948889 3722954.1 2712074.2 2431777.7 3677480.6 3485711 3882192.3 3529214.2 3193369.8 3363828.1 2994552.4 3324564.9 3709751.9 4438035.8 2305305.7 1876538.9 3410583 3658566.2 3987949.6 3017083.8 3299120 3874731 3467364.1 2842595.8 3730868.5 2658459.7 4156454.8 2210032.1 3490674.5 2340613.6 4165467.5 2976321.5 3147847.1 3459651.5 2760936.2 2616195.2 4204532.2 2796915.3 2952059.3 1651333.6 2503752.3 1084671.9 2183531.7 3470127.2 3052750.4 2944168.6 3534893.2 3224470.7 2814847.1 3893776.1 3815116.1 2952939.1 2154802.4 3845437.8 3548422.7 1999831.1 3819416 3125304.4 3441233.4 3302189 3292860 4219397.4 2531405.2 761699.2 1985665.3 2188430.5 4166402.8 2796625.7 2372970.8 2284984.2 2953555.5 2180937.8 3330138.4 3462274.3 4355275.4 0 3678159.2 3835228.8 3330309.6 2465347.9 3354230 4197681.6 3989722 3300913.8 3327719.4 2603833 1960183.8 4637849.5 369.8519_30.4 - - - - - 369.8519 30.4 4 369.8691_18.6 0 522150.9 507082.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521900.6 0 0 0 0 0 478465.4 471308.2 0 0 0 0 527043.7 0 0 0 0 516379 0 0 0 0 0 547521.4 0 0 1998080 0 0 0 474887.2 0 0 0 0 0 0 0 0 0 0 22167.5 0 0 57712.6 45168.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053424.8 0 0 0 0 0 0 0 3255606.5 53748.1 0 0 88884.5 123203.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110485.4 0 0 0 0 0 0 0 0 0 0 0 0 0 199273.5 0 158636.9 0 1189707.2 4003346.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638525.8 1982125.2 0 565751.7 0 0 0 0 0 0 0 2412093.4 3917066.5 0 817796.6 0 0 0 933903.2 0 0 0 0 0 0 0 0 0 0 0 1158272.5 0 0 0 0 0 0 0 0 0 0 3326997.8 0 0 1399371.6 0 0 1299631.8 950865.7 0 0 0 2889238.8 0 404516.3 1885558.5 0 0 0 0 0 3976597.7 0 0 0 0 0 1104116.5 1134154.1 0 0 0 0 1079022.2 0 628274.8 0 2590792.7 954555 0 785463.6 0 0 369.8691_18.6 - - - - - 369.8691 18.6 4 369.9006_92.3 39117.1 754512.1 741443.7 726469.2 0 1651288.8 0 650851 0 0 0 0 0 0 799630.2 0 0 0 0 1835497.4 0 4300639.6 0 815744.8 0 752451.6 794342.8 0 4283974.3 0 0 764779.5 0 0 0 0 897449.5 0 0 0 0 0 1084472.2 1396647.4 0 1846692.6 0 0 705593.4 706628.2 1089134.6 594831.6 568064.2 628945.5 2689106.3 0 0 0 0 0 524472.2 0 0 2598104.2 598485.9 0 0 0 0 0 0 0 0 0 598501.3 627788.7 0 0 0 0 0 0 0 3859762 1918368.2 0 1835417.5 0 0 0 0 0 0 0 4455143.2 0 0 578903.4 611237.8 752674.6 1956884.3 1716700 1600177.1 608680.3 0 0 0 0 456445.8 0 0 0 0 0 0 0 899271.1 0 0 0 0 0 0 1780147.9 660906.9 0 446746.1 0 0 0 0 0 0 0 0 0 200030 435503.9 0 789718.8 0 0 0 0 0 0 1579787.9 1173897.3 1708059.9 1641057.5 841639.2 1034157.3 0 0 0 0 0 0 182201.2 0 0 0 633467 0 51648.7 0 0 0 0 0 0 0 0 643648 1143722.9 0 892948 0 0 0 0 0 0 0 3387973.5 290673.3 1644442.6 0 0 0 0 247438.7 0 3732580 1314037 0 782825.6 583813.5 1878510.8 1233520.9 818041.4 847347 340379.3 0 0 0 0 0 0 1454635.1 0 0 0 0 0 0 0 0 0 0 0 0 674828.2 578082.3 0 0 5265472.1 0 0 372790.2 0 0 0 0 476593.6 0 0 0 2091394.6 0 0 0 0 635833.6 609064.7 1331298.7 612391.8 369.9006_92.3 C11274;C14322 Tetrachlorosalicylanilide;2-Hydroxy-3456-tetrachlorobenzanilide;Chlorpyrifos;Chlorpyriphos M+Na-2H;M+Na-2H Multiple NA;InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N 369.9006 92.3 4;4 369.9796_77.4 0 0 0 0 104867.9 73583.5 73678.9 104715.3 0 68072.1 68547.8 86964.7 92893.8 71533.8 75170.8 99615 71670.4 94104.1 78800.9 51238.8 69051.4 92753.9 82303.2 76791.4 0 0 0 55191.7 75232.4 0 0 79670.3 90355.5 0 74252 0 0 0 0 0 0 57272.8 229445.2 0 0 179681.7 63034.1 0 0 0 0 0 0 0 114260.9 78044.7 86481.2 89372.3 47027.4 43276 48403.6 66223.6 67527.9 123580.8 44580 98282.9 83278.4 109793.3 86017.5 86187 0 127217.2 0 78749.3 0 0 63527 123960 80370.1 101169.4 119641 55721.2 139172.3 71401.8 118168.3 114280 103065.4 110650.1 133646.8 118998.8 41296.1 122079.4 91956.6 31600.9 0 12534.7 27808.5 0 0 0 0 0 0 0 0 102094.4 71528.7 58913.1 0 75823.3 130502.6 99825.9 96279.9 0 105977.4 38958.2 121588.8 64998 92513.7 0 0 56991.8 0 0 76335.7 0 158596.9 0 102361.5 37993.3 0 0 61093.7 116647.3 0 127095.2 73130.7 0 0 81843.4 33592.6 53397.2 65904.7 53683.4 118315 0 0 0 0 0 0 174222.3 89507.5 76422.8 151919.9 85112.7 104224.4 55776.9 0 74673 0 0 0 55935.9 58629.6 149612.8 106615.1 97821.7 99052 82522.7 8260.6 50628.6 79089.3 0 0 112863.3 0 62422.6 99429.7 77966.2 46971.1 93663.5 152458.3 48085.1 37367.6 0 115186.3 66949.1 64847.1 0 64194.2 96253.5 91169.7 77032.1 105914 0 0 0 0 0 0 0 83993.6 0 0 89736.9 0 0 0 0 47764.3 65756 0 0 81225.2 0 0 0 54169.8 0 0 0 0 0 0 128965.9 0 45502.8 99905.1 0 0 0 0 0 0 0 0 153799.2 0 79859.2 0 0 0 0 0 0 0 369.9796_77.4 - - - - - 369.9796 77.4 4 370.0467_47.3 0 0 0 0 388620.3 274532.9 0 167314.5 0 584958.2 0 401428.4 0 485767.3 92765.3 541765.9 489043.3 511197.3 1230178.1 331224 448730.2 0 0 450118.1 0 0 0 1036384.4 0 4837 567026.2 156554.2 0 457485.3 1450317.1 0 294453.9 0 905011 0 135185.3 230211.6 0 234414.1 981758.6 46870.2 685110.4 750620.7 0 0 0 0 0 0 393371.1 0 248198.1 248530.7 335118.3 149629.6 596700.7 212613.3 0 642337.4 671583.8 191684.7 463999 0 312351.9 0 145958.6 0 298336.5 435668.3 0 0 0 244300.6 381940.7 290885.9 1487309 232865.1 0 271225.4 1139329.8 427633.2 955704.6 0 194904.2 0 827927.7 1535929.8 542757.2 468189.4 224486.5 418743.2 556903.9 0 0 0 0 0 0 188203.8 1464452.2 1386991.6 394611.9 113937.1 0 284168.5 582862.2 579004.7 696213 136749.8 587297.3 93483.4 236977.1 0 206982.3 548401.3 455328.2 0 472791.8 0 599591.2 475487.4 367979.9 299186.9 501681.5 198686.9 1341012.4 339043.2 80160.1 780311.7 1218343.6 278804.3 249045.8 0 518086.3 0 642630.5 83025.3 439250.7 161334.4 787089 490841.8 0 0 0 0 0 0 1297867.9 215612.6 318053.1 209278.1 526415.9 1006028.7 750599.9 369410.5 987125.3 505801.3 278404.3 263418.4 365435.9 619029.4 313391.9 203053.8 254448 454794.1 219273.6 461874 896305.6 0 0 0 276814.7 325730.6 211561.2 333958.9 260281.4 326235.7 0 0 665107.5 475962.5 552295.5 580679.8 192661.3 174767.4 473337.2 327573.5 2161217.1 686666.5 370974 342768.1 0 0 0 0 0 0 0 474840.8 388297.6 0 271381.9 264160 392730 458635 289268.2 379101.8 472312.8 254839.2 0 286464.5 623249 1512135.7 235113.2 322085.8 847663 266698 0 0 358511.6 235573.7 567728.3 429922.2 0 528924.1 1436152.5 630814 305693.9 0 0 96739.5 0 305865.9 837905.1 425603.6 0 562758.2 1172914 0 0 0 0 370.0467_47.3 C01031;C04684;C09575 S-Formylglutathione;m-Carboxyphenyl phenylacetamidomethylphosphonate;()-Luguine M+Cl;M+Na-2H;M+Cl Multiple InChIKey=FHXAGOICBFGEBF-BQBZGAKWSA-N;NA;NA 370.0467 47.3 4;4;4 370.1577_42.3 3809423.9 3849154.4 3996092 4224505.6 8461854.8 5527798.2 6399846.9 5158677.2 12784404.3 7933372.1 13973058.4 13461781.4 6256619.2 10804332.7 9486764.9 9611594.8 9085723.5 10361171.4 11643371.1 6774084.2 7066424.8 10147804.5 6293524.9 14202806.6 3128654.5 3881133.2 4124168.1 8703569.6 9894295.1 13926244 10489114 5699761.2 7455416.9 6213715.9 21946702.2 6487142.6 14605037.2 3200169.8 20311806.9 9646310.8 10348849.7 15653597.4 8564081.7 7149817.2 9285179.4 7897097 11614716.4 17501138.9 4388058.6 3916114 4405830.1 4711306.4 4991391.4 5082871.6 14836070.8 4456137.6 11157023 10657860.9 9541161 8702760.1 13228084.3 11322297.9 3908586 14760551.8 15084499.8 9089623.9 12226240.5 6696903.2 8663662 3637936.4 10147932.3 9093990 13289015.7 4326215.1 5159033.7 5636511.8 8055312 14477847.7 6734661.2 5843053.8 19911835.5 5964285.6 5499694.3 4509790.9 9846369.7 12551934.2 9165755.4 5133889.8 9625893 3302998.2 14510461.8 19937739.2 9833489.6 4221762.5 4905991.9 8649618.5 4427356.7 5306174.7 5262822.6 5779890.9 4354228.1 4256573.3 4393367.7 8989734.6 13452329.4 13755402.9 7280621.9 4981385.5 6277232 10112968 4372836 15231804.4 4724768.7 7100473.8 18995348.5 4203209.2 12727263.3 9426211.9 5628586.3 6043154.5 5701847 10678179.1 11723644.4 4663877.4 5594340.7 5001511.1 10993119.5 9483016.9 15638200.5 9498389.2 11432709 15900306.7 12476780.8 19739529.1 10572338.1 13869611.9 7022396 4033525.2 5582115.8 6738182.4 14437438.2 5140090.2 5373193.2 10099533.9 16218586.1 4770090.5 5220487.2 5417717.7 4335054.6 3532649.5 2919625.2 3239614.1 7469604.8 6406016.8 12006828.5 8076248.1 7349867.9 11674499.6 9364030.6 4906247.2 13661311.4 13166489.4 1748861.4 4884543.7 15187163.6 19919477.6 4561742.9 14176264.3 7604295.2 7621088.7 3676212.3 8872507.1 13136106.2 3092079.5 3013032.8 14387633.6 1820142.8 5563091.4 6215004.4 11076228.5 8086963.2 9332897 14411964 13676315.6 13280973.2 12036955 10406236.1 11436346.4 5599143.8 8695628.6 12180011.1 10671000.1 11757227.2 14765554 7553720.4 10583155.8 5688204.8 6125781.8 3680022.7 4428578.1 4141373.8 4187675.7 3813749.3 14842787 14526383 4455492.4 8617315.7 6444752.1 9096117.7 7084882.4 11999586.2 11287277 7447799.7 10168002.2 2236386.4 9264572.1 10708134.1 13983670.3 5082460.1 14115910.3 17726397.9 8789751.6 4273693.9 3894961 12551586.7 14092521.3 15482815.4 2627868.1 5531641.1 10463143.9 13275105.6 11964520.2 6603020.5 5381806.4 0 8887703.4 7105606.7 17531101.4 10015961.2 7047593.8 5468306.7 12834649.2 16197330.5 4155660.2 4412205 5037514.8 4356262 370.1577_42.3 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M_[+2];M_[+2] Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 370.1577 42.3 2;2 370.1667_41.8 0 0 1004283 1139176.9 0 671113.7 850814.7 419330 1535855.8 0 2326371.5 1646125 688031.9 1018528.9 1425627.7 854913 1072029 1020915.1 0 718746.1 739560.7 1268496.7 0 1773867.3 285927.8 0 1469631.6 0 1350864.5 2443062.6 947957 0 1235454.9 0 3651853.2 993547.2 1811617.2 0 0 1372964.3 1495301.2 2273135.9 1342288.6 0 0 789393.2 1355735.2 1848473.6 1290662.9 1640146.3 853495 1892747.6 0 0 0 693835.2 1457940.8 1581294.6 937064.4 1291791.2 1854095.1 1638922 476005.8 1963539.9 0 1438913.1 0 968736.6 1173356.2 559332.1 1436776.9 1588453 1975923.5 0 0 0 1257315.6 2417235.7 845561.1 869570.9 2700058.1 666318.3 866875.7 0 0 1355144.8 0 621671.5 0 413413.1 0 2087686 953632.9 446746.7 405930.1 0 0 0 1438164.4 0 604970.7 0 0 1059813.9 1500760.9 0 0 443369.9 929758.1 1030788 363228.5 2014287.8 0 872748.8 2303046.5 0 0 1392699.7 459821.3 0 0 1798023.2 980045.2 1303911.9 0 0 1952974.6 1119814 2274777.7 968420 0 2228739.1 2062472 2630712.1 0 1935383.2 0 0 0 1052417.8 1531513.2 565840 0 1142700.2 2098920.3 0 0 753358.8 883883.2 0 0 348433.7 0 667806.9 2262342.6 1151402.2 0 1179680.2 0 0 976485.8 1301499.2 0 0 1825618.2 0 653454.5 2656225.6 1137155.3 845852.8 615981.7 953424.8 1090463 0 511357.9 2712522.6 0 0 977685.5 1509173.3 0 1084165.9 2654134.8 2278600.7 754079.4 1639450.3 1138072.4 1200312 837694 1261607.1 1623062.5 1610807.9 0 1575017.4 0 1521940 951835.3 0 635804.8 0 0 0 433543.7 1943255 2255705.3 608004.9 1272009 726736.2 0 0 1684643.1 1411949.9 757979.1 1196572.5 0 992491.9 0 0 0 1813999.6 0 979539.1 2033238.1 0 1758612.6 2106476 1913022.7 0 604857.4 1127151.8 0 0 0 672700.7 0 1118748.6 770623.4 2833508.2 0 0 642524.7 1450456.7 1688299.1 471757 0 0 0 370.1667_41.8 C05322;C09371;C10569;C11250;C16708;C16713 7-O-Acetylsalutaridinol;Salutaridinol acetate;Capaurine;Androcymbine;Demecolcine;Colcemid;Isoandrocymbine;Floramultine M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 370.1667 41.8 3;3;3;3;3;3 370.1775_46.5 48078934.1 46405835.9 49443498.1 49059401.4 114211012.8 55257871.7 36596176.7 73788698.4 152961808.1 169763351.8 66757402.4 128026921.7 42115391 149362785.2 58321736.2 147727662.4 143107067.7 153289229.3 273089818.3 99062547.4 132320758.6 83820184.6 32231375 136957878.3 27499590.9 54195870.3 53095472.2 205188350.7 78000652.9 65807247.3 165365096.8 79884822.3 24289061.2 123812827.5 300380797.5 20043213.3 139964998.7 27055392.7 229803932.7 67636189.3 119768490.2 143362531 53529327 97265464.9 184412540.3 72969442.6 172704257.8 207714018.2 48834599.7 47429913.6 58894403.4 57067369 55300182.1 55902215.1 155069033.8 28100224.9 96919281 96841976.6 107441263.1 77625879 163497331.1 96032980 24826033.3 165409813.4 178424961.1 62811128.4 128614301.2 44880067.6 104852192.5 33622942.9 88715030.8 31765149.9 88975810.5 114418332.6 59784763.2 60866561.1 26368386.7 95501047.9 114985129.2 93722457.1 308990824.1 87716266 27531943.9 84478718.2 232539810.7 126840071 208915673 28357984.4 88643862.7 28764344.1 195068113.7 307933898.8 152279300.5 117409839.5 89733227.8 127425919 139632741.6 59564120.6 59564740.7 63329079.4 45912466.7 44591001.8 43799956.8 69453815.7 289981926.3 276958031 104565262 60718775.3 14304561.7 85847935.8 127485880 149968019.1 144874159.3 72825821.2 156868832.4 50407130.3 97753701.9 41835842.2 73980844.7 131189638.3 115297003.4 50224650.1 119140733.5 46184086.7 132488984.5 115904149.9 117495401.5 98525559.8 126139214.9 81314072 284490270.1 121063910.7 80651352.3 199985612 259024787.5 106559758.3 100911294.2 83041582.2 129682248.7 16302571.4 145443378.1 61773414.9 104329527.4 61414266 169386899.8 111441815.4 47115639.9 47886317 39693572.4 53898981.3 48827673 50585287.3 279057928.4 62689662.8 78878942.6 65116373.4 115995206.2 207360518.3 171752958.1 83799356.8 212008900.7 121175781.9 68993910.5 69539264.6 112872427.4 153046257.1 48671039.5 60585422.3 75553570.5 114591403.6 61208962.2 111172829.8 204077626.4 49361992.1 50987278 66924899.4 73560065.5 87607068.8 69815042.3 90950415.9 77890758.5 93172833.4 63124290.2 65406264.1 148529732.1 97467128.7 136742468.2 132838584.4 62515167.5 66479087.9 113418659.3 85325445.8 423289709.1 166704663.3 105705392.5 88596227.1 63959240.2 63328617.4 56808548.4 52165741.2 50818833.2 50358060.5 30819219.2 133375566.3 98496447.1 35989618.3 78810077.8 115799307 110830599.1 169152351.4 116469368.8 117306267.3 79492261.5 110375397.3 44331986.3 85486812 134708443.2 295916209.2 74001406.3 97019833 231116282.4 80725697.9 49583128.4 48655857.4 112745338.3 97281531.6 156996938.6 47120691.4 47706052.6 146144013.8 289829740 158591170.4 95749854 45411575.7 23780270 85142831.3 71691675.6 120361170.5 243202932.5 119409593.8 27432481.3 153431243.3 225955458.4 51150617 49769289.1 61206449.7 56585310.1 370.1775_46.5 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[-0];M_[-0] Multiple NA;NA 370.1775 46.5 2;2 370.2315_59.2 0 3574452.2 2417663.9 2516039.1 0 0 0 0 0 0 2375603.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2670506.7 1987890.7 0 0 2831754.8 0 0 373219.1 0 0 485199.2 0 0 0 0 0 0 0 0 0 0 0 0 2316819.5 2374957.4 3608048 3630420.2 2100797.1 2230475.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2430786.6 2207832.6 0 0 0 0 0 0 0 0 0 0 0 0 7541.6 0 0 0 0 0 0 0 0 2335040.5 2271622.2 3691446.4 3562674.6 2019491.6 1955801.6 0 0 0 0 0 0 0 0 0 0 0 381860.9 0 0 0 0 0 0 0 0 2277806.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2763707.7 2883923.8 4074494.1 3328255.8 2448010.4 1443327.7 0 0 0 277577.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2431525.9 1690652.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3379106.4 2988123.7 3364737.2 3726688.4 2144637.2 2391638.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2178112.4 2154613.7 0 0 299814.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2215565.1 2062030.7 3807400.2 0 370.2315_59.2 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M_[-0];M_[-0] Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 370.2315 59.2 2;2 370.2422_171.4 0 0 0 0 0 106788.4 0 0 0 189458.4 0 0 0 0 79362.8 0 0 0 0 0 164571.4 273641.9 0 0 0 0 0 0 220572.9 0 0 0 0 171806.2 132106.2 69054.5 110286.6 0 0 0 0 78262.8 0 0 0 169941.5 0 0 0 69348.7 0 0 0 75009.2 0 0 0 128549.1 173712.7 0 0 0 0 0 0 0 0 0 204440.6 72720 0 0 108735.3 0 84970.9 0 0 0 0 68908.6 0 103019.2 0 0 177559.6 0 0 0 0 164326.1 0 240320.2 0 139485.3 0 0 0 0 0 0 0 0 0 54504.9 179192.4 172931.7 155009.7 0 0 0 123620.9 0 0 59778.1 51346.8 111848.7 137889.3 0 0 0 94357.7 0 0 81290 0 164479.9 119887.2 0 0 167602.3 0 256466.3 232632.2 0 0 146727.9 0 0 231200.7 0 0 140841.3 89964.2 146016.8 0 171209.4 73178.9 0 0 0 83303.3 0 135198.9 0 202090.8 0 0 0 0 0 146020.8 0 70743.6 78695.9 92113.4 295651.5 103932.9 0 0 0 78283.3 0 90829.7 0 0 0 0 0 204985.5 139339 0 149098 0 138598.4 0 0 0 0 190444.3 0 0 0 240524.5 136611.1 0 0 0 0 0 0 0 0 0 0 0 0 122597.5 0 130573.5 0 60219 0 0 78553.9 0 145638.7 0 185540.9 0 260943.5 0 111473.9 0 0 0 82512.3 0 0 0 175957.4 235392.9 100700.2 85662.4 0 0 141099.3 147204.3 0 0 0 0 0 131392.9 0 0 0 0 370.2422_171.4 C12151;C17710;C17991 Mycolactone;Sannamycin A;Istamycin A;Istamycin B M-2H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 370.2422 171.4 4;4;4 370.2929_236.4 0 0 0 0 25541.5 0 0 26939.3 29909.2 0 0 0 0 0 0 0 0 446029.1 105901.6 0 0 0 0 57200.9 68555.1 0 38894.1 0 0 39422.1 19160.3 0 792513.5 0 0 0 73863.3 66216 11774.7 22821.7 3967.6 0 46417.6 60867.7 0 0 0 38552.6 0 0 0 0 0 0 0 829066.7 0 102367.6 27006.9 0 47286.3 40832.5 0 75087.2 0 0 30023.4 0 0 0 15554.8 44794.1 10115 53134.5 0 117315 23166.5 0 56605.2 0 0 0 0 17623.9 0 0 0 0 19837.2 0 0 28313.9 0 0 0 0 279441.6 0 0 0 0 0 0 0 0 0 0 118209.8 0 0 0 25195.5 0 24221.6 0 0 0 0 53373.1 0 0 0 179603.4 0 0 0 0 0 0 0 24624.5 0 0 127803.6 0 0 122481.4 0 19155.3 0 0 0 0 0 140918.1 0 142013.9 0 0 104298.2 0 0 65866 53576.4 0 71844.7 0 0 0 0 69643.5 0 0 0 234713.5 0 67235.9 0 0 0 72745.8 0 0 0 0 0 0 59765.4 0 62512.1 0 0 0 0 0 204874 0 50955.6 0 0 0 0 0 0 68607.7 0 0 0 0 0 0 0 29060.9 0 11749.3 49883.4 30041.1 0 0 0 0 0 0 0 0 22118.7 0 0 0 0 49166.1 28614.6 0 15264.9 29408.6 36792.4 0 0 0 45089 74708.5 0 0 48885.3 0 0 0 48512.8 63459.2 58083.7 0 195438.9 0 792017.2 0 141247.3 0 370.2929_236.4 - - - - - 370.2929 236.4 4 370.2962_221.5 1106510 2354843 950170.3 1064890.8 7476607.8 5032163.6 2508137 889458.8 5178970.2 3862069.4 2981200.3 2204149.7 1627440.9 1211052 3797437.8 1515981.3 2061112.8 3752187.2 3966290.8 3937119.3 2353540.5 2814563.9 2220111.2 1585973.3 1927622.9 637273.8 644927.1 4939718.4 2514061 2408872.2 4057580.7 836974 2038961.8 1295636.2 4407532.2 1289059.8 2370111.7 2244227.1 3244803.9 1961294.5 1622758.5 2133810.8 4190555.2 2168570.8 3198235.8 3690242.1 1371008 2364556.6 814531.8 501081.1 925991.6 528781.9 415306.9 894615.4 1715041.2 2275427.2 1165996.5 6081433.7 5684289.7 2804136.7 3720231.4 2831149.8 5130716.8 2722481.5 3321547.2 3283634.9 910604.3 3873730.2 3776913.4 3122928.4 4202900.3 2450009.1 1651404.8 3514758.6 501347.2 990454.1 2869582.8 1727711.1 1324530.9 1691710.3 3235775 1968067.7 2802501 1472446.4 1865009.3 1560516.7 4618153.6 1673953.9 2332657.9 2518632 2052324.9 3225158.8 2139317.7 1683695.2 806759.5 4470212.5 2232748.9 573637.8 2497517.1 517663.6 1026352.9 1112579.5 1174785.7 3616003.5 1100106.7 1276920.4 3385000.2 4981464.3 1639566.1 2160236.5 2438772.3 1851117.9 2968840.1 2215122.6 2059447.4 1820251.9 1933477.3 2087177.6 9584017.6 3140972.3 1935365.7 3292458.5 6355493.5 878092.2 3244996.3 4319403.9 3268682.4 3467146.8 2197400.1 2030093.3 2425025.9 2085282.9 2551153.6 2438374.3 1815840.1 3140102.5 2331179.4 0 3312563.1 2290854 1760107.6 2863200.9 1422340 1498756.2 1934897.6 1467734 1493106.5 2708326.2 1084562.5 1150660.1 1405186.4 1773371.9 1615337.2 1827087.3 1757485.5 1850812.3 2653120.4 2927855.2 2512489 1545753.6 2561774 1932233.4 1970311.7 1559685.9 3366753.3 8694262.8 1758325.3 2361119.1 2334771.1 2962047.6 2895317.5 2205086.9 1891181.9 0 618313.3 2200427.1 3462150.2 1361097.2 2312362.5 4347950 4261043.8 3072850.6 1550645.1 1941724.5 2490017.4 2098206.5 7681179.2 2289985.8 2633255.8 2770300.3 1968671.6 1173221.8 2808841 2056010.4 2962597.5 3544774.1 958021.1 942281.2 1307026.2 1679705.8 901391.7 0 3124485.3 2283519.4 3328179.7 3023602.4 3190256.9 3595534.9 5597284.2 1198652.3 2682681.7 3134243.6 2784448.4 2094984.3 481015.8 3209882.1 2218731.5 2215202.6 1296235.8 1233207.8 5584232 3490050 2047419.2 1588748.7 1977730.9 4248908 3414921.6 2842529.7 1107223.5 3878580.9 2735184.3 1552601.3 2158585.8 2043381.2 0 1242209.3 2239206 4315168.9 3655730.4 2411662 2241556.7 5309942.8 3492092.6 1078843 111459.3 667674.7 346468.1 370.2962_221.5 - - - - - 370.2962 221.5 4 370.304_294.1 576852.7 947005.8 1161154.9 957153.5 781574.5 173131.4 120749 0 162777.3 972945.8 500265.4 515296 175638.4 581750.1 353537.8 395760.4 265633.7 0 712889.1 834458.6 712135.2 604767.4 101165.7 210814.2 287710.4 443451.8 253684 695825.3 556261.7 0 325019.2 539402.6 0 891349.1 254330.6 811282.3 598444.6 437617.7 327094.3 432899.1 352006.6 12587.5 589584.1 522002.3 608435.3 223357 305017 332638.4 225879.1 509339.5 201317.6 770213.9 866110.4 789255.9 0 0 1142771.6 608720.9 480602.7 225882.3 900184.5 0 299881.8 217216.8 395954.2 491780.5 0 331557.4 316659.5 547187.6 0 347906.9 0 0 378962.2 0 0 673821.4 262381.1 625416.6 271631.8 293935.1 0 679086.1 276678.5 245338.5 479726.8 0 0 461621.4 111731.1 320984.3 224216.9 241450.9 454930.7 0 0 441565.8 608906.2 0 144167.3 389415.5 0 0 623940.2 275777.9 339873.3 0 516749.1 641885.4 103913.8 385495.6 565474.6 0 664814.6 636794.1 1055926.8 0 0 684952.7 53158.7 459035.8 0 372342.8 467729.2 1123839.6 730594.2 149307.8 933067.4 554324.4 0 528612.3 200458.9 525715.4 391566.3 206311.6 0 223660 404177.3 664807.6 0 0 0 0 0 339075.1 0 0 0 0 858508.2 341981.1 0 0 357293.9 0 223274.9 0 0 0 0 0 0 406872.8 0 366972.4 0 0 0 0 0 0 0 0 0 0 918462.4 0 0 0 0 0 0 305654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389548.4 515743.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304572.4 0 0 496652.9 0 0 0 425088.4 0 316331.1 0 391172.7 0 426710.6 492712.5 0 0 320512 0 0 0 0 0 0 0 241103.5 408993.8 353333.9 0 0 370.304_294.1 - - - - - 370.304 294.1 4 370.3081_47.5 0 0 0 0 0 0 0 0 459998.5 0 0 0 0 0 0 0 286373 0 0 0 0 0 0 434225.5 0 0 0 0 0 0 0 209027 0 0 1224866 0 0 0 836688.8 0 229459.1 0 0 0 0 0 0 848038.8 0 0 0 0 0 0 0 0 167722.4 0 0 0 648256 0 0 427515.7 643194.1 0 0 0 163979.9 0 0 0 0 0 0 0 0 203828.5 0 0 940033.4 207630.9 0 0 768851.3 312145 0 0 0 0 891736.5 1313593.6 607055.1 0 0 0 0 0 0 0 0 0 0 111601.8 0 986033.3 0 0 0 0 537193 0 0 0 0 0 0 0 189240.7 0 461412.7 0 0 0 0 0 351640.1 169006.7 0 0 1402384.5 0 0 0 1310048.5 237430.6 0 0 0 0 661648.9 0 453717.9 0 659116.7 534918.5 0 0 0 0 0 0 1312721.8 0 0 0 403140.9 894927.8 791149.4 0 925889 374848.8 0 214165.2 0 538780 0 0 0 0 172663.5 303098.9 838302.6 0 0 0 0 0 0 294163.7 266319 0 0 0 477731.6 0 543965.7 421718.5 0 213229.3 378492.5 0 2072466.7 647684.7 0 305821.5 0 0 0 0 0 0 0 488982.8 0 0 0 525637.9 308501.7 0 389103.5 365349.3 0 0 0 0 458090 1528715.5 0 0 0 0 0 0 363787.2 257741.8 545524.8 0 0 0 1409656.5 0 0 0 0 218177.3 0 282652.5 0 0 0 493555.4 828464.9 0 0 0 0 370.3081_47.5 - - - - - 370.3081 47.5 4 370.7441_35.9 1279224.6 0 0 0 1931051.7 2032626.2 1590007.6 1403736.7 1709758.1 1352902 1653148.7 1195512.6 1319591.1 1328549.5 1508543.6 1261610.9 1549782.5 1862675.9 1738145.3 1704744 1707760.5 1392082.3 1497540.1 1358335.2 2049546.3 0 0 2502268 1641379.8 2145916.3 1515170.1 1539898.7 1762614.6 981846.2 1503882.7 1337735.5 1036085.3 1760692.8 1158929.6 1293987.2 765899 991273.8 1617940.6 1708668.1 1255553.3 1774904.4 1684851.2 1085148.6 0 0 0 0 0 0 1490784 1679168.9 1828634.9 1895544.4 1233565.6 1099101.5 2292738.2 1769443.7 1916108.9 1098838 1147409.9 1827905.4 1635196.1 1544765 1504497.5 1782808.7 1601710.1 1665066.7 0 1684216.5 0 0 1573750 1672988.2 2291648.7 1350352.7 1435430.5 1180858.5 1940505.6 1631210.1 1534482.9 1161115.7 1266875.3 1060611 1301224.8 2591798.5 1099619.4 1283038.3 1454171.3 1161537.1 1735436.9 1727354.4 1495920.7 0 0 0 0 0 0 1319499 1901019.4 1712143.4 1764242.1 2053073.3 1930830.9 1543406.1 1560135.5 963857.1 1640346.5 1757685.6 2028362 1794413.5 1454979.2 1396703.3 1639495.2 1495632.3 1232324.5 2106297.8 1170558.1 0 1754465 1434642.3 2727361.5 1171376.8 1486522.1 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2974817.6 857421.9 11118963.4 0 0 2504842.6 276902 219367.7 0 459656.5 2863697.4 527685.1 87771.1 260110.8 0 307226.3 3211166 3858435.4 0 4433318 549255.9 27444.8 3207295 3333325.9 3755448.1 3006436.9 1827042.5 1859870.6 7239653.5 687062.4 0 0 1639430.3 0 1612053.8 595958.7 678312 6946574.5 1977948.6 722821.7 710760.9 0 654506.6 0 0 0 0 0 2113602.7 2015141.6 626500.3 0 0 598477.3 2857864.1 0 0 9944501.7 5282195.8 608955.4 4837662.9 544891.8 0 727409.9 474243.8 0 990158.9 552692.8 11892129.4 0 875199.5 1788371.2 2040350.4 2277623.6 6267030.3 6130944.2 6043729.4 2363511.1 1344736 1047435.4 1303710.3 0 852555.1 1188220.8 1130712.1 1044618 1038684.6 1203302.9 1089551.7 0 2931103.1 1277779.3 0 1012691.9 1159721 1465905.6 947567.5 4584648.5 1841613.2 0 735511 1387912.3 928182.2 1323275.9 1108482.7 0 1266022 1093191.4 987117.4 0 0 814139.2 1192146.6 2104073.3 890476.7 837429.9 0 1141823 941672.8 1197149 4923391.6 7207940.4 11437629.7 4307769 3860082.6 4730315.1 0 507936.4 28069 0 0 995662.5 115641.2 0 0 148763.8 1769664.1 337330.8 0 0 439248.4 307627.1 0 0 336654.3 412685.5 461834 3867259.1 4332463.6 0 2684787 0 0 100591 321056.6 0 0 0 8663610.2 1162879 4250831.3 0 374294.6 254468.6 362560.9 1471348 0 8982695.3 3464965.9 0 5915215.6 4124469.3 5868288 3909274.1 3863821.4 4214568 0 0 1064219.7 0 0 1083877.5 1257019.2 4496730 1370650.6 1066859.5 1455222 767259.5 1488406.8 965166.1 1014220.8 728407.9 1368944.5 916460.4 872959.3 732539.8 2761255.4 3836562.4 0 1109745 16402027.3 1080076 1214855.2 981501.8 936539.5 1433437.7 1018396.8 1207628.5 761211.2 1050571 1084769.6 1002451.1 7027841.8 1096071 1064889.1 1281925.3 842689.5 3514881.6 3673242.2 5091901.7 1973942.8 370.8971_70.1 - - - - - 370.8971 70.1 4 370.8986_175.1 144032.5 200542.8 0 0 0 0 251013.2 0 0 0 0 342978.7 0 113562.5 0 0 271247.2 192097.4 0 0 117819.6 0 176405.7 0 263136.8 0 0 304152.6 0 0 0 0 239525.2 335669.4 215831.1 457830.5 0 0 215913.1 357505.2 0 189600.3 0 0 226159.7 0 433694.6 234557.1 353565.1 226057.7 0 0 0 0 0 328479.7 0 0 211398.2 0 135009.6 322819.5 231298.7 0 0 409944.4 251408.2 0 315387.4 0 0 0 0 0 144478.4 0 244928.1 0 0 393368.3 0 121098.6 0 0 0 175350 0 247591.7 0 336342.5 205340.8 0 473516.6 260481.8 0 0 231303.2 0 177259.6 174765.5 250229.2 159463.2 154527.4 220188.4 265335.1 399644.1 241721.4 0 273446.8 360737.6 209007.1 168660 240195.5 361280.6 204000 0 0 232790.8 0 491442.8 201073.7 271565 156379.5 0 91928.7 0 196472.9 365131.8 289105.5 455326 324373.5 0 393631.4 193537.3 386683.3 0 0 0 293244.5 211234 230900.8 179923.5 0 206734.8 205372.9 160476.1 0 0 0 0 365281.2 218283.3 0 144063.5 0 0 0 188914.9 246328.1 0 0 143874.7 338945.8 231496.3 0 0 391525.9 321045.2 0 0 377735.4 0 342774.6 292878.6 314970.1 0 0 0 0 243369.4 299800.4 0 0 0 0 170724 0 0 327572.2 271589.8 187508.9 94840.7 201400.9 0 0 0 121759 0 0 0 0 162001.5 0 0 123638.1 0 0 409892 152406 0 376354.2 381122.9 454843.7 355102.4 303682.3 239575.9 302816.1 163197.9 390487.8 194806.6 320723.6 240082 211322 0 0 304657.9 0 170927.7 343398.8 234501 127480.7 349335.5 247500.1 263122.6 0 255305.1 324357.2 158461.1 0 114676.8 224228.4 275639 150362.7 262304.3 0 0 94383 370.8986_175.1 - - - - - 370.8986 175.1 4 370.9909_230.5 347893 372544.2 295364.4 0 498968.4 438654.9 620834.6 545489.7 495004.2 399947.8 459870.6 449211.4 0 311360.2 327450.5 0 378451.6 364811.8 387568.1 463654.6 467900.1 271505.4 534488.5 388781.9 285863.1 0 0 352567.6 265463.7 482764.8 0 410337.4 357889.4 512228.1 600635.1 566074 476664.2 875756.2 573807.2 505226.3 543755.9 423625.1 1239310.6 228934.5 505852.5 336734.1 0 460435.2 0 0 312980.8 373990.1 272805.7 299041.2 397384.3 423683.5 436506.5 245933.8 516861.4 531240.9 248015.7 0 512689.5 232834.7 287799.8 266555 460510.4 622082.9 398481.1 0 715972.2 0 568842.7 0 0 399407.2 266568.5 0 430623.3 150806 301720 609460.4 452227.8 518217.9 742641.8 622250 351250.5 558997.2 743202 684345.1 413228.4 453044.3 456869.7 0 882628.3 314873.2 0 0 0 376781.3 280424.3 0 0 373807.4 0 528099.6 0 0 0 0 828605.2 0 386397.3 399143.7 406640.5 667050.8 307285.6 704199.2 0 0 430386.3 674291 343950.7 0 379378.4 0 342935 486380.6 0 407614.1 524721.2 1029300.1 600170.4 639304.4 339264.8 407171.2 629820.6 384206.9 654925 273739.1 325865.1 377783.8 328332.6 229670.3 0 0 0 0 0 0 0 0 309919.8 386246.8 242895.4 401484.1 566089.2 0 490662.7 0 850430.5 375725.8 0 0 0 0 0 0 298310.7 550620.1 424046 254037.8 367045.1 0 0 469471.4 0 531082.1 0 386150.4 461598.5 0 433319.8 512793.4 0 979040.4 0 321861.2 386584 0 0 0 0 0 0 811683.5 0 0 333756.3 0 0 0 333786.4 0 440678.5 611130.9 0 607071.2 0 0 282244.1 344209.9 0 521330 485510.7 254437 0 0 422692.6 477925.4 0 0 0 0 0 437481.6 354883.8 778964.7 0 0 579513.3 0 962056.8 0 322772.3 0 0 0 0 281279.6 377795.6 311403.5 658536.7 0 0 0 0 370.9909_230.5 C06679 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate 2M-H Unique NA 370.9909 230.5 4 371.0239_34.5 0 37787232.6 56841990.1 60821949.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54131756.1 65506143.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52386473.3 55011702.4 43618201.4 64211911.2 51982056.7 45384324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63490251 52958708.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56677134.6 67391036.7 49047098.8 48710971.2 51893779.6 56908969.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55934311.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76260848.2 87875674.9 67122401.5 50177437.7 64507838.6 31650041.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71430248.1 42440481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70441795.5 71069318.4 51774045.8 38101238.5 59649671.6 62422368.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58209857.4 69727498.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54470381.9 61833536.3 54787262.9 0 371.0239_34.5 C08429 Clitidine 5-phosphate;14-Dihydro-4-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-3-pyridinecarboxylic acid M+Na-2H Unique NA 371.0239 34.5 2 371.0298_46.1 376334.6 591900.2 0 0 123567.2 228722.7 479104.8 611427.6 382454.2 228287.2 0 0 0 0 404196.2 0 248294.2 303576.9 11616.4 596963.5 554380.5 536084.4 589141.9 174406.3 1607827.6 0 0 128307.7 919955.2 889865.3 0 378825.9 313131.8 400051.4 0 964384.3 243530.3 430934.4 0 630668.1 0 0 374580 548852.5 712230.2 466433.9 0 0 0 0 32220.1 0 0 0 0 623253.3 795321.1 449758.4 906024.5 449331.9 618046.3 785258.9 470973.7 749107.5 547948.7 656085.1 144784.4 0 208340.4 615245.9 466932 168762.7 237942.6 0 0 0 1754757.7 0 606314.2 395961.9 1006130.6 449538.6 460640.6 365536 0 0 419470.5 380640.9 432180.3 108505 411816.3 578499.6 49839.7 0 309684.7 151037 208412 0 0 0 0 0 0 0 937776.8 444146.4 0 0 0 0 0 0 0 642608.3 0 0 0 0 0 0 998962.6 287402.5 0 0 0 0 0 891041.2 0 548594 378190.8 15148.4 70339.1 277833.9 158189.5 919629.4 197447.6 0 0 263621.7 364876.4 0 302691.7 562498.5 0 0 0 0 0 0 0 0 213874.5 325536.6 592889.5 986825.3 184348.6 798778.5 15151.9 282127.9 999473.3 339277.1 404668 459941.7 412811.4 1903107.6 623225.8 436454.6 347103.9 527141.8 327922.9 968156.7 465024 0 0 161742.3 732046.2 389578.6 680935.2 268518.7 192794.1 432614.6 551894.6 246245.2 155866.2 0 488716.3 293832.8 250103.8 445863.1 847814.9 511258.6 619223.9 129690.7 290889 0 0 0 0 0 0 0 167198.5 290856 0 0 459199.4 608067.6 0 0 400258.5 0 0 193673.2 175269.2 0 0 0 0 257694.4 492236.8 0 0 0 464974.7 0 540038 0 0 0 0 52105.3 612564.2 331098.3 0 192332.7 922089 922064.5 0 343107.4 0 0 541858.2 0 0 0 1474313.9 371.0298_46.1 C00796;C12376;C18838 Dicumarol;Dicoumarol;Tetracenomycin D1;Dehydrogriseofulvin M+Cl;M+Cl;M+Na-2H Multiple InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N;NA;NA 371.0298 46.1 4;4;4 371.0299_145.1 636875.9 165106.1 0 0 122915.9 126705 120499.8 171559.6 65179.1 64991.8 0 0 0 0 99868.2 0 76759.1 42936 0 44729.1 37237.3 44903.8 193048.9 39738.5 114375.6 0 0 100818 0 100986 0 46264.5 240070.3 0 0 53894.4 9932.2 0 0 111660.9 0 0 0 0 208714.3 0 0 0 0 0 246861 191805.8 0 0 0 40806.9 171034.8 241289.3 163001.1 92321.4 0 113943.9 148050.8 67825.6 0 49133.5 0 0 0 6972.8 67108.7 504105.5 70589.5 0 0 0 48783.5 0 37211.8 36939.5 310805.2 36271.8 0 63768.4 0 0 82472.6 0 0 122064.9 0 153917.6 24694 0 73718.8 0 44987.4 0 0 0 0 0 0 0 98697.9 0 0 0 0 0 0 0 0 17241.4 0 0 0 0 0 0 66228.2 0 0 0 0 0 0 0 0 44600 0 220836.4 11947.7 0 0 87452.5 0 0 0 486142.3 48801 0 96890.2 101123.3 0 0 0 0 0 0 0 0 133290.3 9603 44168.1 172019.2 2268.8 244388.5 120763.7 0 192415.2 66126 85840 54114.6 32243.5 43707.6 87145.8 0 100654.1 78045.8 0 0 0 0 0 142444.3 99339.2 0 72272.8 0 99394.4 240443.2 140013.5 22352 82639.8 0 0 582225.9 0 199990.4 59147.3 53216.6 65072.6 0 0 0 0 0 0 0 0 0 0 39961 0 0 76837.1 42798.7 0 0 39448.1 0 0 39796.5 0 0 0 0 0 613592.8 62935.3 0 0 0 0 0 0 0 0 0 0 79978.7 0 0 0 0 71247.1 43132.2 0 39543.9 0 0 72554.8 0 0 0 149436.6 371.0299_145.1 C00796;C12376;C18838 Dicumarol;Dicoumarol;Tetracenomycin D1;Dehydrogriseofulvin M+Cl;M+Cl;M+Na-2H Multiple InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N;NA;NA 371.0299 145.1 4;4;4 371.1606_28.9 5504569.8 2926820.5 2894700.6 2474865.8 7089450.5 1836161.4 1422005.7 1402269.2 1943427.4 2889080.2 2054957.3 2077089.4 2568378 3069887.7 1787426.5 1654271.9 3011813.1 1851287 1731113.9 1613402 4949666.9 1789735.5 7667273.3 2037176.2 5519141 8006310.2 0 1538410.6 2701685.8 2061410.1 1740359.9 1985657.1 3597987.5 2122838.8 2466651.5 5447036.4 1824959 5121463.9 2176808.4 2930937.4 5335647.3 1982008.8 4871998.1 5557851.8 5111667.1 4871401.4 8625908.4 8788035 2452845.2 4817359.3 5286092.8 1998097 709943.3 500482 6110987.1 2748304 4633182.6 4424866.2 5011168.6 4465320.5 4585992.5 1045405.4 2320130.9 0 1816160.7 5717031.4 6075318.5 4109609.5 4793464.6 2698670.1 4299434.7 4486698 6425992.7 3654041.2 351581 1063466.7 2262807.1 6387285.7 4103104 3903892.2 8680936.2 3191217 5172699.1 2848041.8 3136442.5 4482274.9 4194743.1 2383937.2 4692148.2 2090185 2718084.8 7609615.3 4769667.4 3078207.4 3450869.5 3079980.6 3564675.5 1680128.2 1772327.8 1288331 1798119 1222084.9 2913463.3 430780 5008341 3459245.7 4231537.4 3172646.4 3702390.1 4525425.6 2001930.2 2375821.3 1152339.1 4260271.9 6818144.2 3516377.5 5217469 1026628.2 2145204.3 4274115.8 2673174.1 4921601.4 5316862.9 1627188.6 3474060.5 4265978.3 5855386.1 1785841.9 2522922.6 3261682 3255651.4 7094051.4 5747219 3233096 4489857.4 683451.3 234127.6 8781363 2028828.3 6634766.3 6385626.2 3620909.6 4093456.5 5476517.6 7910549.2 3028957.7 1888902.4 2507228.7 3158689 1846416.9 1418828.8 1649995.8 3522718.1 450044.1 5861784.6 399410.7 3761400.7 372828 5441842.5 4306013.1 5988937.3 6461211.6 2739879.7 4046526.2 3060449.3 6322245.3 4948387.6 7699021.3 324716 3726798.8 3621974.4 3263531.5 3488310.9 1684130 5064029.7 7404333.5 3590892.5 1731109.9 1447664.4 5988276.4 3415429.5 4768990.8 710306.7 6678684 4198128.9 4125455.4 438150.8 2575701.8 2756022.1 4796616.1 3638795.1 5938836.9 5010789.6 4894368.3 2041422.4 510488.6 4130145.4 1713726.9 2779238.1 1878281.5 1335459 1394057.3 2256111.6 680353 609328.5 2125583.6 3848826 1139555.2 3303626.2 3695182.2 4562858.2 6480721.4 2868959.8 2061594.6 3000302.2 3674054.2 6194973.3 657101.6 3873734.8 4730257.3 7768896.2 6820512.8 2050697.2 1525261.9 5725407 7513280.8 2435678.4 2320751.9 3882007.5 5251246.9 3489091.8 6193021.1 2603853.2 2727581.7 4406767.9 4892541.2 38320.7 939569.1 4549765.9 5387491.6 5733964.8 6819372.7 5077294.8 1917110.4 3684888.8 2737289.6 2817188.2 371.1606_28.9 C17395;C18930 Clavamycin F;Buthiobate M-H;M-H Multiple NA;NA 371.1606 28.9 3;3 371.17_46.4 8924605.7 8497592.8 9496058.9 9721780.6 22614033.6 11454566.4 7694751.4 14546506.4 30462653.3 34403163.2 13592383.7 25421460 8359414.3 29744083 11953124.6 29711932.4 28538140.8 30172149.8 54847485 19580792 26774303.9 17022466.1 6775921.3 27758000.5 5573915 10217070.4 10037815.3 40888353.4 16023633 13378901.3 33025051.9 16085888.1 4853632.4 25040424 60367674.7 3864776.4 28337298.7 5686015.1 46670500 13839374.2 24149216.3 29045295.1 11175683.1 19714926.7 37170348.6 14833435.1 34330879.2 41758008.6 9559121.1 8790841.6 10965723 10465924.7 10472827.7 10645603.9 31269450.1 5672350.7 19483419.4 19564729.5 21579821.5 15544714 32621119.8 19306319.2 4988886.6 34485825.2 36130146.3 12466528.3 25553255.8 9420846.5 21096077.5 6878585.7 17377525.1 6617573.2 17789506.6 23363853.3 11100016 11261772.1 5363223.1 19421138.9 22947022.1 18794576.3 61618232.8 17497841.8 5344075.9 17085409.6 47020559.5 25731846.8 42115416.1 5752693.6 17871797.5 6312617.7 39177528.9 61443591.9 30654563.7 24053844.5 18444927.2 25700589.8 27983748.2 10991884.6 11152634.7 12223467.1 8748127.8 8741204.1 8399335.3 13913740.9 57861395.1 55449912.1 20855541.9 12178816.8 2921522.4 17242788 25679405.6 30601325.9 29155008.1 14630469.2 31307182.1 10174327.1 19786190.9 8486669.3 14884130 26419708.3 22989387.9 9775009 24026454.5 8851734.4 26645497.5 23442729.6 23401851.5 19974256.7 25576128.7 16351415.5 57101942 24398922.6 16345463 40340829.2 52200412.4 21605956.5 20192839 16813322.2 26129222.5 3112534.8 29452540.4 12416514.9 20906994.1 12164913.7 34298022.3 22217484.9 8850910.1 9097849.1 7513274 10739037.7 9650573.8 10023747.5 56200494.5 12690527 11285805.7 13114676.3 23461699.1 42522311.3 34608980.4 16898280.6 42892248.2 24353404.3 14059319.5 14149338.6 22678077.6 31304833.1 9678438.9 12310686.1 15256571.7 23029970.1 12338334.6 22612935.7 40925613.5 9656969.1 10114730.4 13495746 14782554.1 17557999.6 14053672.1 18402601.3 15659329 18807493.8 12888070.8 13183150.8 29941471.2 19624759.5 27653854.5 26452732.8 12549043.7 13491386.8 22580542.4 17179627 84394925.6 33705989.2 21192600.1 17855749 12512088.5 12427065.6 11263420.1 9507466.8 9126303.3 9054492.5 5578373.5 26649561 19519712.6 6825249.2 15654731.8 22962314.4 21803226.7 33373838.9 23210707.4 23384639.3 15743240.1 21730642.3 8581896.3 17046524.3 27108596.9 59166866 14487774.7 19127731.5 46276319.6 15835426.6 8646847.7 8693230.9 22927460.9 19133769.4 31493188.4 9273468.5 9190364.9 29142197 58293817.3 31732447.8 19096983.3 8801126.2 0 16838090.1 14167937 24381357.5 48290903.3 23889867 5029251 30030392.1 44892886.1 9541078.8 9234743.1 11736452.6 11007174 371.17_46.4 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[+1];M_[+1] Multiple NA;NA 371.17 46.4 2;2 371.1785_145.2 0 12028.4 232508.8 261965 0 34518.1 0 0 0 0 35693.9 0 0 0 0 0 0 0 43901.6 0 0 0 0 183154.8 0 245927.3 267803.4 62079.7 0 41292.2 0 0 0 0 0 187219.2 76820.1 0 0 0 0 0 0 114943.8 0 0 0 0 252543.7 234419.2 65896.7 0 260402.1 268456.9 0 0 0 4911.9 0 0 0 74553.6 0 180571.6 0 0 0 0 0 0 127687.4 0 0 0 244536.9 247304.1 0 0 0 0 191080 0 0 0 0 0 0 0 0 0 0 205968.9 0 0 0 0 0 180068.4 177184.7 0 15077.9 169908.6 158010.2 0 12747.4 14244.1 0 13143.2 0 0 0 0 0 57367.4 221693.7 0 131433.2 128347.1 13348.9 0 0 87390.4 0 177141.8 12293.5 0 0 0 153346.8 0 0 13237.7 0 0 13185.2 474334.2 0 0 0 0 13034.2 0 0 0 0 0 276040.8 252688.5 66207.2 0 198464.1 107118.5 0 0 0 0 0 0 0 0 0 0 37217.5 0 111535 0 0 0 263066.6 0 0 0 0 168823.9 112380.5 91226.5 11185.7 0 0 0 18694.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327000.8 338296 75597.4 27981.2 235003.4 197448 0 0 0 10726 9934.6 0 0 49359.9 11505.1 0 0 0 0 9595.3 9654.2 0 0 0 11351.2 0 261386.1 285850.3 0 0 144492.7 0 0 0 0 0 0 10616.2 0 0 0 0 239911.7 0 0 0 9455.5 216460.7 189990.8 65213 0 371.1785_145.2 C05552 Biocytin;N6-D-Biotinyl-L-lysine;epsilon-N-Biotinyl-L-lysine M-H Unique InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N 371.1785 145.2 3 371.1804_46.3 4369789.1 3858286.5 3962052.9 4178912.2 11677165.4 5620820.1 3657858.2 7594291.6 15199268.3 17184746.8 6296386 13214571.9 3953321.7 15444302.2 6035530.7 15588624 14905721.8 15737339.9 28225107.4 10190735.6 14045902.9 8429382.1 3301691.3 14377469.8 2795356 4328624.2 4547378.7 21037751.1 7704851.3 6291747.4 17444152.6 8278232.8 1810602.2 13066197.7 31136393.3 1275579.2 14368184.1 2737598.2 23380373.5 6494964.8 11904448.9 14573251 5296683.3 10088668.1 18874899.2 7204329.4 18106158.3 21319514.1 4401999.5 4226032.4 5118783.7 5185568 4509112.1 4480721.7 15705934.8 2602486.3 9703441.4 9658919.6 11271120.9 7844193.6 16909305.8 9260890.6 2332289.1 17197092.4 18455681.5 6084765.8 13029677.3 4395564.8 10704966 3257904.1 8574518.7 2813224.4 8964055 12101427.1 4936391.6 4776445 2430854.4 9372243.7 11801515.7 9696870.6 32003288.9 9030863 2459816.9 9078328 23952879.1 13088092.9 21493453.8 2685782.7 8957252.7 3017226.4 20508151.7 32220858.5 15768294.3 12512719.5 9458950.6 12900596.5 14380874.6 4897954.9 5282878.6 6085358.2 3747972.7 3601552.6 3551168.2 6352608.5 30545194.3 29259142.4 10448618.7 5909207.2 539062.9 8559460.7 12824376 15200783.3 14564051 6931174.3 15801894.5 4945798.3 9275862.4 3221117.5 7495880.9 13616120.9 11802359.5 3847213.1 11968678.1 3492900.3 13820118.7 11985627.7 11748633.4 10026870.8 12822930.3 7814338.2 29511749 11525062.1 6963475.6 20230855.3 26953876.5 10142749.1 10159306.1 8353835.1 13278325.4 846144.8 14468608.4 6182354.4 10753332.3 5398362.9 17197333.5 11274506 4066195.6 4067874.7 3142515.8 4962679.1 4171475.5 4695777.6 29415307.6 6106000.2 7418583.7 6393895.5 12009935 21586349.2 17874263.1 8554487.2 22273794.7 12315688.7 7074591.1 7014031.7 11442044.6 15481925.2 4585553.7 5833563.6 7701801 11759889.1 6084829.6 11188042.3 21439053.1 4587012.6 4932473.2 6382204.2 7362087.3 8933173.7 6846381.4 9218756.2 7797423.5 9197980.5 6163693.8 6325942.5 15026988.8 9793195.9 14059306.7 13316121.8 6077974.3 6474822.6 11415025.7 8551989.9 44065946.8 16745430 10618001.3 9023877.2 6180169 5874905.1 5295456.4 4526147.4 3979731.6 3950052.2 2570339.2 13301020.9 9221479.6 3007908.1 7571711.5 12008157 10921997.3 16851355.4 12004201.6 12004343 7494757.8 10948627.4 4259616.7 8572146.7 13190908 31238573.4 7618046 9250567.4 23891634.7 7760249 4125845.9 4209465.2 11577774.6 9092365.1 16149210.7 4720134.5 4651510.8 15183678.5 30416133.9 16166891.1 9710288 4329971.4 0 8587493.3 6750983.2 11660237.5 24208531.5 12336335.7 2343774.8 15511011.6 23526165.4 4896961.4 4384530.4 5487927 5299555.1 371.1804_46.3 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[+1];M_[+1] Multiple NA;NA 371.1804 46.3 2;2 371.1897_41.5 10718690.6 7818190.2 9479335.1 9280369.3 27356179.3 12317476.4 6613929.4 14884218.2 46719022.4 44006604.9 5092334.9 17618914.7 13157279 25054390 6540364.8 11464838.3 19140113.3 34022758 41204275 12375348.8 12671559.1 18157305.8 6438642.3 13311704 4994429.5 10080928.6 10036027.5 33156465.8 17273880.2 5397958.7 22030745.1 16569123.8 4972343.3 11647908.9 52320701.1 4346655.8 14400798.4 4772521.7 51911249.8 18182539.8 36735194.3 19807558.2 6105656.5 11729939.4 46315944.9 15068329.9 13325139 46512571.3 9265791.2 8972509.4 9157878.3 7673563.6 9032739.5 8601997 28152180.5 2638986 19740377.2 20789591.2 13228124.5 23533880.2 21669085 33539598.3 2451784 29119919.2 22508819.5 8990356.2 21782665.9 5406066.5 12363041 4110745.4 30568751.6 2519394.2 25635094.1 8005810.6 9903377.3 10857959.2 1629643.6 27405466.6 31850078.5 13906744.2 39979956.1 12519325.2 14379464.8 4881449 53855560.3 21664283.9 51660500.9 13587049.9 28502645.1 3287149 22142708.9 39507213.5 15873641.8 7728685.9 4699962.9 36427004.4 23034264.4 9196464.7 8939856.6 8275392 2834726.4 4624533.6 4450753.7 25112143.1 27745098.6 25747892.8 23112025.8 7720881.3 0 15022362.3 41438593.2 26326571.9 46088405.7 17417763.2 15324913.7 6913907 34820138.7 27990878.7 9033549.5 6435785.4 16217249.6 34645955.2 17421906.1 4983835.4 9726619.1 7671041.2 30902603.1 14007781.6 11090339.7 13120354.3 27150053.7 46037163.5 49845893.5 36382019.5 24226980 40137437.1 21876996.7 5187801 5377827.1 0 20895894.6 8950545.2 15207475.5 36105853.8 25910603.1 8118530.4 6631900.6 6807889.8 3042952.2 8024943.7 8347971.1 8661832.1 42772607.6 13628770.8 12478652.3 7106059.6 13256279.2 41090025.9 34821873.7 9060156.2 26231075.2 20816465.4 8751827.6 10508380.9 24322477.6 34776299.1 6565756.3 5362732.6 7026692.3 13712844.5 9031635.6 30232817 25311164.9 8094964.1 8626509.5 12026391 10216585.8 10467503 16937772.4 13288175.7 7823020 19548128.3 5120474.8 12156651 49835623.6 15451523.7 22921174.4 35389637.4 14917803.4 7304350.2 18990319.4 14043266.7 67367883.6 54017534.7 18356748.1 13160146.6 12979432.2 13160601.8 7867378.6 6840505.1 7691022.7 7493519.8 7124126.3 9170886 26393874 8508563.4 18279896.4 10721167.7 38247493.3 36352378 9373528.6 9177829.4 36069723.5 18468541 5622106 7695456.6 43670638.3 39316434.3 7857658.6 26475975.3 35185258.5 19223868.7 6944065.6 7054987.2 7867381 32863052.3 14097551.1 5793354.8 4735592.2 23942719.6 40484279.2 25272816.3 9122246.9 4867272.9 0 7598968.4 29798957.6 37806004.4 56110033.8 10913367.6 3326898.3 24919353.5 31867682.8 7721523.3 7786219.4 7775788.1 10931089.7 371.1897_41.5 C09894;C10879;C10892;C20205 Pyrethrin II;Saucernetin;()-Veraguensin;Tanabalin M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 371.1897 41.5 2;2;2;2 371.1996_106.8 0 829681.8 801736.2 743669.5 0 0 0 0 0 0 1851068.7 0 0 0 0 0 0 0 816218.9 0 0 0 0 639111.8 0 894830 808976.3 0 0 2533488.6 0 0 763890.7 0 0 837405.4 557791.1 0 0 0 0 0 0 0 0 0 0 0 868593 855322.5 1128533.5 1256775.7 1385636.8 1384763.5 0 0 0 0 0 0 0 819907.9 0 0 0 0 0 0 0 0 600571.6 0 0 0 1278114 1378407.2 0 0 0 0 249481.4 0 0 0 0 0 0 0 0 0 0 426153.8 0 0 0 0 0 847850.9 833389.9 1289618.9 748030 1008413.1 936482.7 0 0 0 0 0 0 0 0 0 0 0 868274.9 0 804844.3 1046879.6 0 0 0 995883.2 0 966451.2 0 0 0 0 250143.7 0 0 0 0 0 0 224764.2 0 0 0 0 0 0 0 0 0 0 1608354.7 1548445.7 1429235.6 1107762.9 1213564.2 574159.1 0 613522.9 0 0 0 0 0 0 0 0 366331.5 0 1091533.4 0 0 0 678942.7 0 0 0 0 1121592.3 721521.1 557193.9 495146.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1917500.3 1802103.8 912073.3 1152030.5 867934.5 934186.2 0 0 0 0 0 0 0 526802.5 0 0 0 0 0 0 0 0 0 0 0 0 1179774.8 1146110.9 0 0 1803338.2 0 0 0 0 0 0 0 0 0 0 0 1296496.3 0 0 0 0 938812.6 796216.4 806977.2 0 371.1996_106.8 C00959;C02165;C04685;C04686;C04822;C04849;C05356;C05965;C05966;C09087;C09175;C14781;C14808;C14810;C14812;C14813;C14820;C14821;C14823 Prostaglandin B1;PGB1;Leukotriene B4;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-512-Dihydroxyicosa-681014-tetraenoate;LTB4;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1013-dienoate;Prostaglandin A1;PGA1;(13E)-(15S)-15-Hydroxy-9-oxoprosta-1113-dienoate;Prostaglandin C1;8(R)-HPETE;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroperoxyicosa-591114-tetraenoate;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;(5Z9E14Z)-(8xi11R12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoate;Hepoxilin A3;5(S)-HPETE;5(S)-Hydroperoxy-6-trans-81114-cis-eicosatetraenoic acid;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoate;(6E8Z11Z14Z)-(5S)-5-Hydroperoxyeicosa-681114-tetraenoic acid;(5S6E8Z11Z14Z)-5-Hydroperoxyicosa-681114-tetraenoate;12(S)-HPETE;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroperoxyicosa-581014-tetraenoate;12-Hydroperoxyeicosatetraenoate;12-Hydroperoxyicosatetraenoate;12-Hydroperoxyeicosatetraenoic acid;12-Hydroperoxyicosatetraenoic acid;15(S)-HPETE;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoic acid;15-Hydroperoxyeicosatetraenoate;15-Hydroperoxyicosatetraenoate;15-Hydroperoxyeicosatetraenoic acid;15-Hydroperoxyicosatetraenoic acid;(5Z8Z11Z13E)-(15S)-15-Hydroperoxyicosa-581113-tetraenoate;Diterpenoid SP-II;Portulal;15H-1112-EETA;15-Hydroxy-1112-epoxyeicosatrienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyeicosa-5813-trienoic acid;(5Z8Z13E)-(15S)-1112-Epoxy-15-hydroxyicosa-5813-trienoic acid;Hepoxilin A3;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11S12S)-1112-Epoxy-8-hydroxyicosa-5914-trienoic acid;Hepoxilin B3;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11S12S)-1112-Epoxy-10-hydroxyicosa-5814-trienoic acid;12(R)-HPETE;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroperoxyicosa-581014-tetraenoic acid;11H-1415-EETA;11-Hydroxy-1415-EETA;11-Hydroxy-1415-epoxyeicosatrienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-1415-Epoxy-11-hydroxyicosa-5812-trienoic acid;11(R)-HPETE;(5Z8Z12E14Z)-(11R)-Hydroperoxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroperoxyicosa-581214-tetraenoic acid;9(S)-HPETE;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroperoxyicosa-571114-tetraenoic acid;8(S)-HPETE;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroperoxyicosa-591114-tetraenoic acid M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=YBHMPNRDOVPQIN-VSOYFRJCSA-N;InChIKey=VNYSSYRCGWBHLG-AMOLWHMGSA-N;InChIKey=BGKHCLZFGPIKKU-LDDQNKHRSA-N;InChIKey=PUIBPGHAXSCVRF-AVAGBFCCNA-N;NA;NA;InChIKey=JNUUNUQHXIOFDA-JGKLHWIESA-N;InChIKey=ZIOZYRSDNLNNNJ-LQWMCKPYSA-N;InChIKey=BFWYTORDSFIVKP-VAEKSGALSA-N;NA;NA;InChIKey=GELFSVXLSDZDHE-YZSNCDGGSA-N;InChIKey=SGTUOBURCVMACZ-CIQDQOFUSA-N;InChIKey=DWNBPRRXEVJMPO-YZTVQBIISA-N;InChIKey=ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N;InChIKey=WLMZMBKVRPUYIG-LTCHCNGXSA-N;InChIKey=PCGWZQXAGFGRTQ-WXMXURGXSA-N;NA;InChIKey=QQUFCXFFOZDXLA-VYOQERLCSA-N 371.1996 106.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 371.2074_184.9 0 279002.2 103493 192672 248220.6 0 182407.1 0 188676.8 264434.3 0 159785.5 193852.8 296778.6 212540.4 236659.8 325401.8 145365.8 160015.2 0 102131.8 0 103790.8 293778.7 8043.1 124263.5 132894.2 222259.3 262017 0 222111.6 0 111313.4 0 294088.3 534958.3 179859.1 34582.7 91908.3 0 256343.3 229604 0 0 0 342578.3 0 442782.3 160023 155019.5 72987.5 242041.9 152900 255201.2 291358.5 0 249659.2 0 0 319241.2 167889.4 0 415914.8 74333 128569.1 504082.4 0 0 0 229992.3 0 119664.3 448400 0 158308.5 79065.2 202937.7 0 0 205632.3 105954.6 192687.1 235591.6 0 222250.7 145565.3 158030.1 214752.3 0 157571.8 238086 233821 110821.2 0 0 0 0 84829.2 215650.7 47744.8 0 145651.3 20477 0 58384.6 267706.1 0 0 0 0 303963.6 0 392267.9 344712.3 514867.2 0 0 0 0 280640.1 0 164327.7 233988.7 99935.5 129742.4 0 0 106581 209882 215866.2 133884.5 0 262659.8 185500.6 179090.4 0 0 198121.2 220180.2 0 259909.9 145769.1 0 230004.1 120277.1 0 97476.3 266605.9 126065 50263 85133.9 107764.2 105143.1 0 0 149979.1 76863.2 238653.5 167881 275887 440061.9 230040 0 0 266161 0 192843.9 0 189740 0 0 0 150288.3 141834.7 230756.2 386087.5 0 135597.7 0 0 330615.5 0 594597.2 0 200022.5 0 133655.6 0 0 202002.9 194153.1 307700.4 102065 202871.6 150263.6 0 292632.8 172275.3 0 130695.5 327719.8 243996.7 0 120174.6 413661.7 61217.9 0 0 0 0 145074.3 0 0 0 0 168932.2 0 283502.7 221794.8 0 142044.9 0 235695.3 346145.1 32160.7 0 284669.4 0 144112.1 0 203584.8 358950.7 98188 0 0 127007.2 0 0 0 0 0 254992.8 266068.9 110323.9 352514 0 71166.4 371.2074_184.9 C17450;C17451 Rehmaionoside A;Rehmaionoside B M-H2O-H;M-H2O-H Multiple NA;NA 371.2074 184.9 4;4 371.2076_60.7 327616 310043.9 3963625.3 3933766.8 710276.1 0 237306.3 0 199134.5 1081449.9 0 394660.9 215428.3 546735.9 216814.1 534858.5 676712.4 614114 1133304.3 0 438726.8 0 184263.1 431104.4 300510.7 4131661.4 4380264.3 847385.8 256315.8 0 549528 0 229810.7 0 1075251 273159.8 447648.1 252448.9 676901.6 0 605797.1 787792.4 0 0 0 335549.2 0 706549.9 4033999.7 3755845.8 303628.9 248515.1 4110279.7 3777668.6 760006.1 0 155247.5 0 0 98227.8 467783.1 0 272262.3 616744.8 763002.5 127581.2 0 0 0 177256.2 0 0 222487.8 0 3875998.3 3856563.2 138224.4 0 0 0 1075339.8 139141.8 57370.9 0 599997.3 472302.1 677847.1 64027.9 0 0 682085.5 935904.4 272187 0 0 0 0 3111798.4 2986521.1 205642.2 191072.5 3571165.8 3486577.2 0 1141862.7 1174014.9 0 0 0 0 273368.7 0 200478.3 242105.9 363717.4 0 0 0 0 326870.7 0 139856.1 899421.1 3621390.2 423814.5 0 0 595534.9 476153.8 141987.4 1036994.4 0 108446.6 792931.8 951599.8 0 0 0 291902.7 0 677821.2 100610.4 0 106082.8 555380 0 4143072.9 4207532 180542.7 54182.6 3463733.9 2196996 362366.3 0 0 279140.4 219161.1 1125041.7 668190.9 549572.7 971607 459542.3 0 0 606427.6 0 171984.6 0 127139.7 0 0 0 865888.3 3418988.8 2480188.6 0 0 238982.1 0 0 43625.5 0 631889.6 0 369573.2 0 289675.3 0 0 217532.4 701033.9 158042.4 1043560.3 433121.6 399116 0 4759610.1 4664311.3 0 69798 3471633.9 3302922.4 0 343521 610127.4 62926.5 0 0 0 0 353380 0 0 0 0 173128 0 1016621.7 0 0 598472.5 0 3140850.2 3027322 136651.3 0 277363.7 0 418547.2 0 1155527.3 225287.1 70897 0 0 260683.7 0 0 0 0 0 264990 582745.4 3330358.1 3506857.2 0 71684 371.2076_60.7 C17450;C17451 Rehmaionoside A;Rehmaionoside B M-H2O-H;M-H2O-H Multiple NA;NA 371.2076 60.7 4;4 371.2203_236 7690953.3 12494458.3 11418843.5 11451473.1 7635236.4 10397623.3 3400847 6242621.3 5567726.1 10318637.3 8349071.6 5321939.4 5680016.7 4630084.3 6211225.7 6431854.6 7664753.2 7269432.7 8088512.9 8470342.7 9176906.5 4451651.3 3064236.5 10057601.2 7069390.5 8737471.6 8430740.7 9163487.9 6846702.9 10282794.9 10888430.6 7695241.1 9280146.3 9078819.4 9311796.7 9300726 18218608.6 8935025.1 5979367.9 10473786.3 2809142.3 10593970.3 15660644.1 10699054.2 14038262.6 10808659.7 12949628.7 6897850.8 15568005.2 15566927.5 16988853.7 17019925.9 15906617 15697233.4 10727002.7 5485726.9 9724572.2 11197695.1 6245234.6 8397789.3 8840681.6 8765235 6276277.4 8044117.7 7765941.8 14554188.3 6295401.2 7549116.1 7785603.4 8995955.5 7467494.9 8687960.7 6400979.6 11249185.2 15399968.5 15524081.3 3342117.4 7108438.6 9531266.5 10223258.3 6692543.3 7797604.7 9697975.5 5794288.1 5666758 5910565.9 6916561.3 6506404.2 8643926.7 6464379.9 5837125.1 6204762.7 6385297.6 7029164.4 7099337.4 7724150.1 13327701.4 14158529 14687126.7 15810199.5 16807785.6 15588265.5 14945999.3 6531591.5 9618709.9 6452363.7 9494989 12393747.6 7684151.1 12147536.8 7142011.5 7170446 10579187.5 5659045.4 10640818.1 5863796.9 14592258.3 10875195.8 9819130.2 7855715.7 4407782.2 13234839.8 6369112.7 15007598.2 9442588.2 8767043.9 6952850.8 5264092 6992117.1 8236586.5 4374704.2 10386064.4 11159203.9 7775286.8 5555286.2 9059912.2 7545715.3 4731371.5 5927841.1 5886777.8 9408345.2 7942013.9 3778801.8 4483760.5 11917400.1 6830924.4 14435925.1 14548267.9 14095150.9 16575151.2 15309454 15632114.4 6139727.1 9029342 11506325.4 6463009.3 5327035.3 7613140.6 6959891.2 7537485.8 6221591.3 7414253.9 6640249.3 9639680 11806155 12904957.1 8486801.3 11070253.4 7243900 4185793.4 6855398.9 6227016.5 5064446.6 14361369.8 14938377.8 8129597.8 7981207.3 5568341.1 12981867.2 9684064.7 7549857.1 6916013.1 7451976.3 8549978.9 8611560.6 8434809 6878267.1 4646992 6766164 9399623.2 4116285.8 7780752.1 6432231 8971423.7 8108074.8 7481927.1 15040492.7 15530616.4 15111149.6 14445080 15755488.1 14053617.2 9744173.7 9152478.7 5954236.4 7644827.4 8999070.6 8627747.2 9583074 9085697.5 5407810.1 6051046 9663698.1 4837820.1 7670857.6 5765441.6 21576710.7 8128432.9 8019129.4 7240230.7 10892548.7 8235075.7 13627308.5 13234768.3 9048956.5 9127165.3 9053634.9 5503844.7 10339453.7 6874872.8 8271755.1 6197423.6 7582251.9 11853667.8 0 6248475.6 3359274.5 8553355.2 7692327.5 9090733.2 3769718.4 6895689.6 5566954.7 11136936.8 11505164.2 12458738.3 6832009.6 371.2203_236 C14554;C14635;C15333 Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate M-H;M-H;M-H Multiple NA;NA;NA 371.2203 236 2;2;2 371.2228_168.8 628103.8 1664576.2 5124212.2 5226259.4 401242.1 739743.5 0 232769 828833.2 1085260.9 0 290447 501298.1 0 369445.6 0 241716.3 886680.3 960829.8 835185.2 227435.1 263784.6 0 563154 223012.8 5322317.2 5315981 883912.9 187422 327020.8 394299.1 0 0 190698.7 302703.8 0 220291.9 195215.2 972731.7 0 726768.5 638582 1489070.4 1656953.3 1508663.4 689323.3 1386465 570463.3 5242374.9 5698429 2198036.8 642760.4 1438070.3 1328172 343635.9 465955.4 1586181.2 1597519.9 0 0 0 0 307838.4 347302.4 0 0 568223.9 341383.2 0 332796.6 278542.7 0 340068.1 0 1581185.2 1511939.8 0 283369.2 419756.4 0 10410568.4 0 425268.2 0 2199584.4 567249.9 2157373.5 382105 0 0 0 10456729.4 0 0 0 0 0 1628985.5 1448766.1 695212.5 360528.3 1952383.5 3123798.7 0 5155720.5 4818413.2 0 0 0 0 0 4120307 0 0 0 0 0 0 0 0 0 0 0 2025149 0 0 0 0 0 0 0 0 0 5699570.6 0 0 0 0 0 0 0 0 0 0 0 0 1951730.5 2112619.2 135150.5 846416.2 2394597.8 2798253.4 0 0 0 0 24409.1 0 0 0 0 0 0 0 0 0 0 362552.9 0 493333.1 23093.6 0 0 2522172.3 2687022.1 471852.3 0 0 0 337151.2 0 0 0 0 0 314302.2 8045919 415795.1 109513.2 0 0 0 0 0 5940690.6 0 3432702.4 0 0 497889.4 2578919.4 2421827.6 0 0 0 0 0 0 0 0 0 0 30420.5 0 0 0 0 0 0 0 0 0 2420084.9 2391738.1 0 387984.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7116398.4 0 0 2416291.9 2454915.5 674867.1 0 371.2228_168.8 C09089;C14701;C15942 Calligonine;Elaeagnine;Tetrahydroharman;Paraquat;11-Dimethyl-44-bipyridinium;(3S2S)-4-Ketomyxol 2-alpha-L-fucoside 2M-H;2M-H;M-2H Multiple NA;NA;NA 371.2228 168.8 4;4;4 371.2439_207.3 747708.5 207517.3 468588.8 318259.3 3590605.5 224108.8 195040 251041.8 270240.7 3625906.2 115670 229148.9 83712.6 130108.9 244756.1 481326.6 517487.6 1845962.9 5672784.2 205322.7 2182199.6 102564.2 245168.2 309278.5 98816.8 288719.9 369076.5 3082706.4 83319.5 85786 337036.2 113253.3 188562.8 127913.5 2462801.2 422185 260209.9 326881.9 0 84637.8 227041.6 2777888.3 7822110.4 0 0 199035.5 0 1992292.7 318859.4 91388.9 155923.9 601039 626117.1 354329 944867.1 0 427311.2 0 681140.7 252843.3 336442.7 4362920.6 326039.9 632701.9 28371.6 40838.8 215402.3 457912.7 254932.1 4364322.3 329623 0 432877.5 0 533295.2 532691.3 208783.1 231384.8 425172.7 7878276.7 0 375771.1 950786.7 1167754.2 1033129.9 152972.2 424585.7 355547.8 0 366464.8 0 0 709496.9 0 316807.2 0 0 1000214.6 522491.4 280472.4 0 938527.4 113836.7 433485 0 0 0 7810177.2 918898.9 0 536219.3 0 830882.8 205743.2 0 51594.9 554588.3 0 688119.8 364755.8 0 619899.7 465582.5 1121395.3 429915.8 801162.2 0 3985146.5 0 185554 0 0 506969.4 122998.4 0 3624660.8 392039.3 36039.8 1036062.1 153896.1 680627.6 73160.2 0 0 341039.4 3066843.3 341496.7 428699.4 379318.9 423265.6 668031.8 499352.4 0 5644058.3 318381.3 735421.3 351101.4 0 0 124823.8 522562 551883.9 651139.1 532017 254164 8399131.4 314617.1 680152.5 903789.9 0 798495.3 505279.3 0 552527.7 326330.5 0 1289378.2 2293667 788679.5 844734.3 490607.8 0 396988 419704.9 980284.7 611022.1 139437.4 0 115855.8 512902.3 599077.9 503827.3 0 315834.7 375037.2 286613.7 447277 538223.5 332679.3 761162.9 37604.3 448257.8 832634.4 964505.5 0 773344.7 397379.4 0 1504016.3 0 33102 0 0 0 76551.9 359053.7 0 0 158199.4 0 0 279615.7 1193061.6 602086.7 325887.9 0 0 254568.4 864616.4 4105761.2 4446152.1 107095 256796.7 0 330440.8 137159 0 6022250.8 0 0 201972 0 0 150659.6 714514.4 181480.5 745984.5 371.2439_207.3 - - - - - 371.2439 207.3 4 371.2439_89.2 148887.9 1800484 297700.7 426382.2 140046.2 140592.1 103330.2 333153.2 159551.5 251693.7 592937.5 124861.4 194628.8 134595.8 132758 236563.2 110951.5 199686.9 79419.1 127271.1 170212 106851 128287.4 101187.4 122678.8 318364.2 377034.2 0 136162.6 226829.5 126681 104803.7 205433.2 133359.9 120689 142683.7 118554.4 131790 0 78269.1 181208.4 109369.9 0 0 0 189592.9 0 107964.5 377136 367512.8 1911476.5 1668100.2 370586.4 183158.7 751546.2 0 62366.5 0 139876 81154.6 168048.5 210305.3 94059.7 95059 142168 164688 90260.9 75936.5 111260.6 233773.7 329894.6 0 148065.4 0 204725.9 446337.8 77045 203760.5 49520.9 0 0 131112.7 82782.6 47242 195401.1 100519.8 217565.8 152877.8 0 80708.1 0 0 124961.5 0 130803 0 0 236160.9 414850.5 1721387.5 1534703.5 386958.3 326010.5 122463.8 0 0 0 0 265956.4 0 158442.1 0 153319 148453 0 218150.5 79921.6 0 210024.8 133606.9 103401.4 102334.6 86400.1 338794.6 119771 141901.8 0 0 0 158596.1 0 0 133227.4 112047.3 0 60314.7 137601.5 151227.4 242062.8 127443.7 91560.4 116287.5 214686.8 117215 202956.9 197974.9 419526.1 376406.8 1956319.2 1624198.7 630442.2 123419.8 65292.8 71519.8 56558.2 68278.2 81466.1 0 0 102410.5 0 261954.5 68481.6 195011 196422 0 143396.9 191919.4 135181 88327.5 156622 124724 84911.1 427142.2 286653.4 0 73139.6 67715.9 109031.7 151136.2 166554 0 222000.6 167271.7 183581.3 302536.1 302336.1 0 110739.8 186831 177672.4 133717.5 0 294315.8 89588.1 86136.7 520285.6 669068.2 1930958 1236207.8 342876.2 142816.9 165534.6 162509.3 45914.8 72559.3 78525.7 0 71329.6 0 144645.9 0 0 0 68489.4 139689 0 0 140401.9 0 0 333580.2 375503.2 330050.5 141608.4 0 0 89435.5 124910.6 0 0 134649.1 128165.2 0 61206.3 141096.6 0 0 0 0 219544.9 0 0 191598.9 245328 1811933.4 331438.2 371.2439_89.2 C11989 88a-Deoxyoleandolide M-H Unique NA 371.2439 89.2 2 371.2609_190.9 0 998145.5 719707 936735.7 261159.7 257805.5 86614.1 0 295684.3 176007.9 272746.1 0 172228.9 0 98447 496272.6 84324 127292.1 0 161570 152033 246409.6 85344.5 122117.8 124965.9 798528 947968.4 0 358132.4 927589.4 109345.3 0 126304.3 0 320568.7 133262.7 118325.4 156409.7 0 683413.6 68870.3 123074.5 0 250104 0 0 214900.1 131254.9 819808.6 819463.7 929427.8 810451.3 934343.5 905254.2 193528.4 104207.4 0 0 281754.7 138966.4 181937.3 105409.5 79383.7 329580.5 0 220630 0 106764.3 202923.8 0 79457 0 237248.1 0 919369.6 869790.9 106082.1 0 0 0 0 115455.7 237408.9 0 0 68613.9 0 321565.8 0 112042.2 0 0 98156.7 230310.3 0 0 0 708839 801658.4 811683.9 974857.1 840954.8 812607.4 177829.8 0 0 217563 0 0 164351.6 0 0 0 0 0 0 0 0 0 106086.7 0 80203.9 0 724245.8 0 175264.5 0 0 0 147623.4 0 0 0 63969.4 0 0 0 258504.3 106072.1 82973.5 0 87424.2 0 0 124483.2 0 801292.3 753741 608261 805797.9 767491.2 768248.4 0 0 129850.3 277810 75164.2 0 0 97784.6 469374 0 101950.5 136175.3 83462.3 0 287415.5 151177.4 199508.3 0 0 0 0 770439.6 557767.5 0 0 218530.9 0 0 234763 0 244449.5 0 0 24630.7 176325.9 0 0 0 0 103626.6 97299.6 0 147735.5 0 1057131.6 750721.8 883028.1 568733.1 400405.3 631655.4 0 62681.5 0 0 314620.4 173311.1 115307.6 0 0 0 0 192319.7 156913.9 144531 0 0 379718.2 0 0 180487.4 606550.1 609503.5 341030.1 241474.1 0 79578.4 348668.2 0 0 217869.4 145483.7 0 310229.7 213176.3 0 1743912.3 0 98295.1 238532.7 0 198802.3 630324.8 626436.7 479560.2 0 371.2609_190.9 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M-H Unique NA 371.2609 190.9 2 371.2801_205.6 336023.1 1678759 1232524.6 1464252.5 1783435.8 1494263 1432821.4 902158.7 1950846.2 1180156 1038726.5 1179400.2 1430618.7 1188301.2 1307007.4 1135624.5 1123786.7 1256167.7 1055273.7 1284497.4 1304874.1 1363286.3 1164607.2 2171692.5 1373064.9 1043875.6 997069.1 1367245.7 1133713.2 985861.1 1410446.1 1105310.3 3302261.9 1059147.1 1073941.5 1795601.4 2183485.1 1178679.6 490101.4 679041.7 715103.7 712801.9 885561.5 775090.1 417569.3 995853.9 550601.6 494215.2 0 171764.2 493500.3 894770.3 415880.8 457932.5 2539430.1 754835.5 988155.1 926970.6 2177498.3 964422.7 953532.5 1716966 427683.5 1462710.1 1831381.1 1188282.6 1322187.3 1080107 1246528.9 1025129 2101594.8 1730936.5 924967.1 1086821.4 432058.2 303726.4 1467025.1 850892.3 739624.8 2157009 1101003.1 2497540.1 1787334.2 849423 1124465.6 1290367 1345746.8 967583.4 1242958.4 931644.6 1732815.6 0 762117.2 918147.8 1006014.5 0 1042879.8 277250.2 277131.1 339739.3 400941.8 338003.1 314058.9 1639078.5 647110.7 765172 1281175.1 541931.9 554724.9 734449.6 1823369.6 0 492808.9 702282.2 1042834.2 733660.1 975488.7 1249239.7 980947.8 1190057.9 970271.7 1324186.2 815080.3 453322.6 725372.8 2090215 1661545.3 1781985.5 1592180 1082757.9 878408.5 1155844.8 1032277.7 1540178.2 1562413.2 2990032.9 1907222.6 0 1586170.4 1197734.7 1140397.9 1211010 1081448.7 1752172.8 1487923.1 706588.3 1195709.6 554704.8 718851.6 0 69730.5 61039.9 1197964.3 1256318.3 2667702.6 1704280.3 1356034.7 1926442.9 1569824.4 1158585.3 972472 1131008.8 1167176.8 1894176.6 803803.6 1861745.1 1457976.4 1465300.2 1819613.1 598640.8 1572840.2 938593.4 990848 476331.4 319130 877174.4 1438595 1287087.7 982872.3 974125.9 2982574.1 1315264.3 1204605.8 918351.3 835696.6 1192586.7 1148097.3 745352.1 655708.6 1162771.9 1637783 1728512.6 778973 831757.6 1212911.7 1166238.2 1130848.1 1125510.7 662294.4 1127856.3 823447.1 1145986.4 1060184.5 1157278.4 967697.2 950421.2 1140830.1 925611.5 849602.9 3283733.7 974013.1 828305.6 808127.5 1095952.2 935971.7 832656.7 3941549.9 1985520.6 963232.9 889454.9 773777.6 908263.4 905719.7 728871.7 977385.2 933711.5 1121108.8 955882.1 1230013.1 1112709.6 2236003.5 1020687.9 1028105.3 1177119.1 0 965869.4 1101202.3 1159323.5 1106171.5 1239469.6 911489.7 1018773.5 1040016.3 903426.6 976049.6 912157.9 1361181 371.2801_205.6 - - - - - 371.2801 205.6 4 371.2996_237.6 0 2400126.2 2057914.3 1622030.1 769853.7 1850136.8 502562 671948 551870.5 607286.7 509650.6 658883.4 563202.6 554371 648913.4 576392.3 374768.9 666946.6 0 373057.5 358497.1 448401.7 353292.3 334269.5 5307500.6 0 0 2105748.6 382512.5 441639.7 435476 0 708074.8 317877 977829.1 2549481.8 495563.9 1335670.1 0 1267537.7 250434 454194.4 414119.3 0 0 930642.5 0 477859.9 0 0 0 0 0 0 0 350162.7 512456.2 0 445691 308919.3 1312472.4 0 467258.2 2837414 2824072.9 325199.4 0 317397.9 0 0 506392.8 2061078.4 233939.3 0 0 0 394060.7 462231.6 300312.9 212756.8 593984.7 2403733.5 0 0 593418.8 0 1141695.8 747147.9 292800.3 3105394.4 389585.8 0 224133.4 0 0 0 0 0 0 0 0 0 0 240855.3 0 0 204112.3 334225.3 2640348.2 647726.2 369321.6 0 496245.3 3202603.6 0 0 0 0 275396.6 1488835.3 0 915922.7 817677.2 0 0 850888.3 0 510910.6 0 2142083.3 350749.1 0 1815448.6 507089.2 0 272594.7 141834.4 0 1376015.4 538642.3 0 372055.5 0 0 1195692.1 0 0 1690997.7 0 0 0 0 0 0 0 739582.6 0 0 0 892329 497879.7 1749346 380148.2 837384.8 521526.1 0 1820843.9 1096976.8 2433556.1 0 789760.7 451211.5 0 0 0 455909.1 917308.6 362664.9 1644768.8 59036.1 3195074 378985.2 3038331 1548006.2 0 0 236574.7 370527.5 577211 572272 217326.8 137786.3 319412.3 0 134948 0 0 0 0 0 0 0 113698.6 3282001.7 0 0 719080.7 0 289953.7 0 0 0 2451241.9 0 0 337102 0 887560.2 0 0 0 954779.8 0 897707.5 2772194 0 0 0 839071 0 107836.8 825679.8 146881.6 0 0 317586.5 0 0 0 0 412647.4 0 0 0 0 0 0 371.2996_237.6 - - - - - 371.2996 237.6 4 371.849_30.6 2637100.6 825690.6 3493251.7 2186646.7 2126807.1 3041298.9 2640492 2317227.6 2194804 2264139.6 2331249.6 2852073.3 2775783.7 2394741.1 2920845.3 2513188.9 1867293.6 3062963.5 2514902.8 1783103.5 3301650.9 2755950.9 2653063.8 3051056.2 2333306.4 2720155.5 2528505.9 2628361.5 3526175.2 2536352.4 1895782.5 1542582.9 2209673.8 2125026.8 2004955.2 2236118.5 2696516 2155006.8 2495295.8 2497049.7 2972715 2304416.6 2214883.2 1558350.1 1815902.1 3099206.9 2856401.3 3363178.4 2850450.9 3236294.5 308979.5 0 0 0 2243688.1 3073122.2 2213451.2 2342573.1 2516877 2226572.3 3001248.6 2982380 3142031.4 2644016 1958878.6 3703357.7 3038471.8 2406711.3 2288183.1 2296426.2 2041223.1 2079673.9 2210407.8 2192036.4 0 389647.5 2965782.2 2512939.9 2142424.9 3333675.9 1842421.4 2129663.5 3613705.2 2247641.5 2161396.3 2504518.8 2084679.3 2886718.8 2419542.9 2119377.7 2734332.4 2691346.6 1905499.2 2961706.4 2356298.8 1986556.4 3104544.5 2774864.8 1004220.3 0 3885021.3 1850019 2757694.7 3136554.1 3524570.3 2329305.1 2503811.4 1910169.5 1377315.3 2107396.8 3019290 2274624.2 2478707.4 2340044.2 1379249.7 2836999.8 2554440 1848539.2 2354033 2318109.1 2117944.2 2805978.6 2847353.2 3444718.1 2600009.3 2912077.2 3807206.5 2161705.1 1969931.4 1918241.9 2071970.5 1891357.7 2131131.7 2176869.4 2297036.6 2303390.9 2121700.4 0 1815177.6 2458220.8 2126019.2 2233760.4 1952075.2 2597211 2340323.2 2347190.2 2863941.7 4461309.5 0 1464177.6 2334151.6 2086787.1 2511957.3 2245756.6 2548004.8 2525106.5 2404228.3 1901584.8 1989273.4 1697331.3 2158026.1 2640043.5 2823519.5 2875661.5 2981382.4 2487454.5 2167297.8 2487106.3 2841723.5 2653597.2 2110196.6 2302606.9 2067326.6 2714752.1 2879882.1 3121603.2 2551751.7 2473565.3 2222360.4 2268558.3 2301500.3 2551746.7 2150044.5 2501840.7 1603409.4 2453952.4 2299084.1 3372300.9 2112443.1 2581841.7 2046287.8 1996911.6 2570671.7 2646538.3 2341067.9 2526740.6 4548826.5 4876832.9 946762.1 943058.9 2753238.6 4437650.4 2009614.3 3220313.6 2365131.2 2133414.9 2035952.3 1523307.2 2678833.6 2849198 1509679.3 3106812 2983133.9 1834625 2984090.3 2463725.7 2271020.2 2377595.6 2107561.4 2194619.2 1809688.2 2952441.2 1961404 2724705.1 2768531.9 1427622.7 1924758.6 2908696.8 2456065.2 2730116.9 2707025.2 2620064.5 2654212.3 2471314.9 0 2485933.7 3542974.3 1889535.1 2375631.9 2571268.8 2244678.1 3031687.3 2398613.3 3643614.2 3035117.3 2123399.3 1950758.8 371.849_30.6 - - - - - 371.849 30.6 4 371.8768_141.4 239378.6 0 223914.3 75666.2 374022.5 532980.8 309554.3 523433.3 413638.1 315376.8 251543.9 540915.1 627437.8 539768.7 452749.2 497558.2 600493.6 237321.9 435547 515690 295802.6 481973.4 327241.9 429190.2 325675.3 0 0 224743 614394.8 349077.5 402591.6 360973.7 347444.1 332128.9 364887.8 530405.3 483094.2 453242.8 551884.3 448723.6 537148.1 346419.6 460560 634416.8 381400.7 589181.5 464874.9 553656.7 0 0 162166.8 0 0 0 361644.3 518125.2 370516.4 386527.8 480423.6 266921.7 533581.2 221937.4 376101.2 210010.6 428040.2 342424.4 504112 360884.1 514708.1 543751.3 547990.6 462468.1 570781.1 578665.7 0 91807.1 520587.6 348720.3 421166.6 481105.5 386976.6 432244.5 411101.4 482372.8 594166.8 425345.3 556249.6 354198.3 245174.9 444732.8 427809.2 624502.1 351834.7 497469.4 516186.9 500382.4 345971.3 71646.3 87220.9 0 0 134969.7 225631.2 494210.6 472562 640900.7 437999.7 553671.2 447995.1 382337.3 543224.4 486498.9 282498.8 361655.9 515692 472160.6 474075.6 529754.5 583470.5 275958.1 526860.3 549342.8 683015.6 166181.4 376184.1 439270 446639.2 689335.1 414604.2 403187.5 436614.7 396465.1 290189 420107 534865.8 336047.5 392183.8 332006.5 442789.7 199382.3 289724.7 564525.7 260703.6 455072.7 160247.3 408756.2 0 0 0 201257.3 330214.7 287167.1 233286.4 491539 173723.9 590581.7 584233.5 359553.9 451626.6 326125.1 349798.8 511887.9 493371 306677.8 614642 495270.7 330343.7 457578.1 424236.2 335400.2 465231.4 357286.6 507996 214928.7 170342 578469.4 468259.1 348036.2 549349.7 511862.6 533216.9 411953.4 675347.8 490486.9 277684.4 526483.7 607901 190007.9 436704.5 278543.5 550147.1 456611.2 487957.9 443718.8 433643.3 550225.8 0 0 138859.5 0 185043.4 110325.8 263748.6 421891.4 0 256332 172383.5 536685.7 417426.7 434723.3 630019.7 350391.9 379326.4 508128.5 402365.1 472107.4 448587.3 358155.6 407808.6 564233.8 387012.1 464610.6 222872.8 161262.6 581475.4 445115 497178.6 283582.4 508048.9 404054.9 488702.4 0 0 525863.8 283898.2 670258.9 608748.6 439276.1 509050.4 474868.4 424853.9 0 520903.8 0 0 0 0 371.8768_141.4 - - - - - 371.8768 141.4 4 371.8779_53 1192889.9 0 0 32950.6 1004202 195760.3 173322.5 110182.7 1728616.1 1386063.8 22527.8 184900 866611.4 1560791.3 725411 1209030.4 435241.4 1488211 0 615162.6 594428.5 256194.1 118709.1 66295.2 701592.1 0 0 516594.9 102722.3 3146983.8 655922.7 553655.9 1560844.5 103818.3 1488474.8 503825.8 162631.8 72371.9 595860.5 1653002.5 1218284.6 302388.2 1017578.5 23816.2 50783.7 255222.7 461564.3 1220123.1 0 0 33090.1 0 0 0 159847.9 176918 418254.4 384893.1 460177.6 144408.6 154190.6 804617.1 255446.7 163825 338056.3 376683.3 215193 535682.7 462788 2109295.6 1844231 2958129.2 1770067.4 711967.7 0 0 1687732.7 815613.8 477875.8 603646.2 865639 1461743 286901 757772.4 424592.6 339012.1 205155.5 292902.3 2451165 1320184.4 938753.5 665157.8 1106835.4 195220.2 76052.7 0 305668.5 78010.2 81067.6 0 0 120720.5 163617.8 1369624.8 324990.7 322468.3 1600245.3 125701.2 480787.9 261767.9 287163.3 562199.1 266664.6 3753457.2 114607.6 1134506.8 251888 167091.3 580012.6 374629.1 1763884.2 157906.8 1060433.9 125622.9 1097156.2 964409.9 213919.9 973240.4 551714.1 476698.1 253407.1 1109024.2 1351548.9 910750.9 725724.2 115014.9 423070.6 1365999.9 265472.8 267341.2 225540.6 1346731.6 405471.2 489219.5 242553.6 1633099.8 0 0 0 0 988081.1 208680.7 0 576039.1 1910657.5 1975443.8 1002210.2 35040.5 436997.1 686101.9 159913.3 269565.9 1076214.1 95988.4 1055541.4 775465.5 1357007 1586951 2473223.3 421742.2 208957.4 270728.2 676045.9 1228729 817074 464539.1 203836.1 481421.2 177524.1 92333.9 56121.5 378891.1 1689299.8 86256.7 0 525600.3 711569.5 0 497786.8 2099955 257788.6 1715021.5 474009.9 737746.5 119210.5 1688542.4 0 0 499758 0 0 2189749.2 612905.4 590204.4 0 235125.1 1143066.2 97163.5 1838624.6 599609 1098969.1 399159 1012638.2 1817750.7 0 1025806.1 2374703.1 285926.9 0 737562 680063.6 236498.7 0 0 1211973.1 196953.1 0 0 723932.4 321069.8 0 0 0 753327.6 93852.2 215009.6 704929.8 211490.4 1611677.4 1123621.4 982902.2 0 1496151.4 0 0 0 0 371.8779_53 - - - - - 371.8779 53 4 371.8978_87.8 0 269778.4 244828.2 259037.8 0 532664.7 0 224563.1 0 0 0 0 0 0 288572.4 0 0 0 0 609786.9 0 1552346.6 0 239294.2 0 230195.7 211191.4 0 1538458.2 0 0 212282.2 0 0 0 0 243729.8 0 0 0 0 0 343955 457092.2 0 678642.6 0 0 171456.3 192478.6 399914.1 223927.6 190277.9 180324.7 992212.3 0 0 0 0 0 133408.1 0 0 963899.8 208130.1 0 0 0 0 0 0 0 0 0 197187.3 171737.9 0 0 0 0 0 0 0 1387016.2 681468.7 0 647399.1 0 0 0 0 0 0 0 1669441 0 0 158396.7 148037.5 245361.8 518678 381717.3 412309.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416297.4 0 0 0 0 0 0 0 0 223778.4 0 0 0 0 0 0 244302.3 0 0 0 0 0 0 343069.6 309027.6 315550.6 436046.2 150773.7 217476.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165040.4 0 0 0 0 0 0 0 962731.1 0 0 0 0 0 0 0 0 1046333.5 421201.1 0 89003.3 0 407425.4 129568 0 0 0 0 0 0 0 0 0 257580.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1450803.2 0 0 0 0 0 0 0 0 0 0 0 425858 0 0 0 0 0 0 282581.6 0 371.8978_87.8 - - - - - 371.8978 87.8 4 371.9506_23.5 11550377.5 0 0 0 2028063.2 2250363.2 1830933.3 2344926.1 2463492.5 2855166.3 3589756 2176078.9 3157139.5 2641046 1363703.5 1462961 5858085.4 3339624.8 1819983.7 2143772.6 3005836.7 3282079.3 5612061.1 4099951.1 4076012.3 0 0 2892669.2 2934572.6 3018104.4 3458768.2 3340155.4 5306745.4 4384605.5 4093096 4658017.2 2380282.9 2008428.6 3196498.7 2770320.6 1781915.8 3600198.4 4692696.9 2284975.8 2527051.8 1668130 5736241.5 2085559.6 0 0 1087287.3 0 0 0 1947520.9 5864301.6 3163067.4 3494827.4 3473104.6 2278721.1 2708224.2 3550601.8 3729918 1407257.1 3341427 2474393 1333782.2 2544820.7 2772966.1 4350250.5 3229110.1 1692091.4 2672860.1 4448516.1 2025946.6 0 831694.2 3226549.4 5963137.9 4101784.4 868568.5 2538490.6 2486204.8 6067806.7 2840371.4 1512399.5 2274572.3 5674083.3 2133280.1 5362497.2 4382394.5 5884238.9 2125217.7 2855088.1 7069655.9 6324851.4 6745465.3 1116192.5 0 248081.2 0 2071960.3 2162026.2 827628.4 1892300.8 6378577.2 2321835.6 2255194.2 4432566.7 2530087.4 2058720.7 2664056.1 7095791.3 1769182.7 1776600.9 5617355.3 854479.3 3214935.5 3353596.2 3417066.8 2570379.7 2833426.5 2400336.5 0 2812855.5 3743719 2456746.9 3070596.3 5629712.6 2794515.7 1470728.3 2169231.7 3480984.2 2563242.8 9132597.8 2790206.5 2454916.9 0 6628804.5 4666106.4 2857890.8 2706015.2 4533211.2 4127589.1 4126979.1 2304844 1973932.9 0 0 0 0 0 2282345 4822020.4 1461881.7 10385685.2 5268445.3 2549661.5 5601956.3 2209650.1 5513130.6 2281712.9 3324380.1 3333003.3 4579044.7 3122362.5 2120569.3 3902864 1691217.5 6153971.8 2710129.4 4193372.6 2644411.8 0 0 2211432.5 2835071.8 7355396 2330126.1 3264031 4319604.5 3199191.5 2489276.9 2866118 2199695.7 3058238.6 1766719 2758316.1 2633938.7 1856974.5 1603723.1 1693090.9 2094513.5 2342247.9 2545823.3 2169940 0 0 0 0 1732707.2 0 1689311.2 1520046 2486162.4 2099021.7 2392201.1 2003181.3 1969610 1954945.5 6461295.9 7218524.2 1701097.8 4391683.2 2443877.4 3863306.8 2561251.2 7183160 4955662.1 8147537 3368823.9 2329657.6 0 0 1819266.9 2414332.5 1782540.7 2107852.8 2091496.8 6111795.5 2402998.4 3246821.3 3328194.4 3245961.8 0 3568761.7 5810673.8 2027536.6 2205294.5 3607481 2125059.3 2439650.4 3270251.6 0 0 0 6281790.1 371.9506_23.5 - - - - - 371.9506 23.5 4 372.0273_33.7 0 3474241 6168764.5 6324070.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5577111.5 8254820.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5050241.8 4728938.4 3871370.5 3838160.6 8440180.6 8164747.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7183119.1 7531747.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6934109.4 5677264.6 5165495.5 5662838.3 6660381.7 6929865.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5286355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6669810.4 7441270.9 7421733.9 5624992.4 6539877.6 3536961.4 0 0 0 0 0 0 0 0 0 0 0 0 0 2458104.6 0 0 0 0 0 0 0 6872423.6 4562333.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7442055.3 7199041.7 6774132.8 5843603.2 6451795.3 6451542.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9537910.4 7207192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4877492.4 4782992.2 4034073.3 0 372.0273_33.7 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M_[-0] Unique NA 372.0273 33.7 2 372.1733_46.5 1783297 1352500.8 1409038.7 1310368.3 4552840.9 2006175.8 1359832.3 2853301.8 5980469.6 7016654.3 2477221.6 4908736.6 1465007.9 5856192.6 2130387.4 5818084.5 5692026.9 5987002.8 10898007.5 3930378.3 5483704.5 3227055.5 1185101.6 5417368.6 1038380.2 1194946 1477938.2 8336902 2780108.7 2375738.8 6761650.8 3112144.7 492616.2 5050752.6 12034208.2 439035.2 5505373.8 1053491.8 9354252.1 2442807.6 4665434.4 5717546.9 2041427.4 3939911.8 7633843.7 2632804.2 6971661.5 8492979.3 1317189.7 1281772.1 1599077 1558757 1343229.3 1254266.2 5989101.2 830382.6 3891615.4 3808757.3 4423051.8 3060561.7 6513742.7 3684970.7 763655.2 6624721.1 7316263.7 2311726.3 5257567.8 1654518.4 4156476.5 1185905.6 3366274.1 883729.7 3565396.3 4642819.9 1619598.3 1505255.1 783907.8 3743545.2 4608900.4 3680245.2 12497359.2 3411306.4 891171.5 3530121.8 9483679.9 4961445.9 8596193.5 793301 3482251.6 1275542.1 7827881.5 12358065.8 6054816.8 4715023.1 3554199.7 5077836.6 5669745.7 1653621.2 1660732.4 1982446.6 1120022.2 1146545.7 823990 2424786.5 11933234.5 11237522.8 4109982.1 2111479.6 238344.4 3162967.4 5118297.5 6151134 5858577.9 2648551.5 5902442.5 1664802.5 3566697 1138914.8 2726887.5 5358232 4561146 1443902.7 4570577.5 1142849.2 5394563.6 4545599.1 4400368.7 3833152.3 4924409 2962091.6 11569251.1 4508983.7 2747244 7762801.2 10629878.2 3925018.9 4000281.1 3258315.7 5199334.3 237818.3 5491566.3 2296331.7 4077395.6 1998559.4 6669326.9 4388347.4 1129345.9 1363460.2 857344.3 1707214.1 1439340.8 1784365.7 11501149.2 2328727.9 2846969.1 2425017 4609939.2 8363648.8 6872771.1 3181205.5 8637330.2 4692685.5 2746053.3 2570543.3 4226719.6 5952900.9 1690741.4 2171668.1 2806930.8 4516481.9 2230911.6 4514420.6 8215759.5 1563271.6 1669266 2383593.5 2891858.8 3347363.4 2644992.9 3418624.8 2878030.1 3473873.9 2204323 2396752.5 6071020.8 3740985.8 5471107.9 5118881.8 2394521.6 2478294 4507723.7 3292343.5 17497828.8 6556908.1 4131938.9 3411318.5 2092748.1 1639408.9 1918616.7 1623160.4 1432480.3 986291.7 769064.6 5506754.9 3834421.3 1034624.6 2882821.9 4720843.5 4211590.8 6285370.3 4364479.2 4788210.3 2923085.5 4190008.3 1534875.7 3203058.2 5331669.2 11910810.7 2860391.4 3624254.8 9539444.1 3016462 1147709.7 1151688 4299064.9 3502421.8 6023660.1 1645126.7 1686351 5958327 11982363.9 6233456.2 3878785.7 1589119.6 0 3296348.7 2673915.8 4408298.2 9389494.2 4702140 735792.8 6116300.9 9158833.2 1301811 1344749.8 2407575.4 2096143.9 372.1733_46.5 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[+2];M_[+2] Multiple NA;NA 372.1733 46.5 2;2 372.1821_47 0 0 0 408014.9 844505.5 227010.9 0 355876.8 866015.9 1308608.3 519416.6 749224.2 188902.9 1023143.4 143948.7 1047066.2 974720 1087400.8 2369081.6 678152.2 1083335.3 363095.9 243737.5 886487.3 169669.4 0 0 1652018.8 372856.9 407630.1 1175639 529794.4 294097.9 853561.4 2971420.6 0 1038877.3 44975.3 1644699.2 215186.8 756180.6 1004497 182282 646518.5 1504955.6 251617 1285718.9 1578851.3 0 0 794482.3 0 0 0 1008576.4 0 463977.2 425543.1 565497 251013.1 1097350.5 507949.9 113699.4 1049975.5 1200363.6 232115 675194.7 0 564994.5 0 403497.1 0 266751 657352.1 0 330084.8 0 476785 677139.4 633768.5 2592731.5 425664.3 0 539538.2 1801604.9 691629.3 1817878.2 0 409668.7 0 1449237.4 2684238.9 1042990 703375.9 484451.9 821003.8 883678.6 0 0 0 0 0 0 272719.6 2474544.3 2365961.1 676062.9 261051.9 0 415800.1 917607.9 1023630.1 986502.3 348827.6 969192.3 245266.4 383032.9 149745.6 394771.3 1010456.7 787590.6 228797.7 832339.4 0 910419 805424.8 935349.8 593032.3 826657.4 383591.8 2562794.3 648723.8 396862.5 1524576.8 2203887.6 587161.2 580579.5 0 880571.6 0 1119223.2 253035.1 700820.9 96453.7 1254933.4 865508.1 0 0 0 452582.4 330437.2 0 2378112.4 415844.1 484055.7 423355 785244.4 1797402.4 1411869.3 632878.1 1814391.6 808631.5 467463.8 507188.2 744365.7 1137550.8 378356 630715.3 542563.8 862518.7 396678.1 826049.7 1657082.6 0 0 376733.2 529445.9 599648.6 400191.2 580711.3 542779.9 628022.8 357172.8 0 1151092.9 650074.4 980133.8 931284.2 0 441349.4 697289.8 557502.6 3783072.9 1294672.5 809050.4 639906.4 384421.4 402936 0 0 0 0 0 800487.2 611165.3 0 449243.4 811839.5 784620.8 1097134.9 713202.8 784081.9 346720.5 663590.9 168182.5 535934.6 808096.7 2690407.3 465374.5 560426.6 1708714.5 419024.1 0 645687.4 724506.3 445638 1151215.5 132392.7 158850.1 1065514.5 2756983.6 1095327.1 614637 174153.1 0 446338.5 347243.2 749670.4 1621000.9 986933.8 0 899445 1701798.7 0 0 318308.2 0 372.1821_47 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[+2];M_[+2] Multiple NA;NA 372.1821 47 2;2 372.1932_42.1 1319609.6 0 1085037 1487223.2 4991475.3 1987903 849168.5 2408298.1 8835456.6 7973753 776000.8 2526045 2147583.5 4345902.8 981192.4 1671363.3 3025929.2 6014491.5 7470993.9 1719589.4 1791939.3 3036324.4 931936.8 1956467 760815.3 1512330.8 1531439.8 5718355.7 2923182.5 0 3584014.9 2750356.2 868574.7 1785613.6 10063287.7 0 1990323.7 719564.7 9519733.9 3049270.5 6976060.2 3177783.6 901581.5 1648954.8 8616489 2437124 1873296.9 8762599.4 1162013 1296392.4 1370042.6 2596734.7 1851814.1 2070767.7 5306756.4 454720.6 3364219.9 3467370.7 2083496.7 4387565.1 3653501.7 6226376.8 260730.9 5058044.2 3679967.1 832877.5 3081526.6 637991.4 2043461.1 394547.7 5689516.4 352985 4594023.3 953691.3 1413187.1 2628059.2 292501 5315399.5 5867430.4 2198407.5 7363222 1733063.6 2606580 208238.1 10436909.5 3438045.6 9928003.4 2554181.6 4910247.9 329017.8 4016586.6 7318626.3 2595111.6 1011488.1 619453 6549851.2 4109478.1 1108348.7 1244314.7 1166189.7 301073.7 78963.3 352148.2 4630575.5 4422877.7 4129591.6 4349315.1 1057021.6 0 2412616.4 7855467.9 4613732.7 8950457.8 3033381.6 2149771.4 656805.8 6343633.3 5176262.6 1256513.2 653840.5 2863393.1 6418189.7 2678622.2 332647.7 1181766.8 807929.6 5519237.7 2350747.5 1617010.3 1733713.7 4454967.2 8272064.6 9347504.2 6528365.1 4210815.2 7385942.7 3947778.2 0 689294.4 0 3429969.9 1109695.9 2482641.9 6898797.1 4065153.2 1180780.5 0 6063.8 144314.9 1130802.8 1012521.3 1243132.8 7886625.8 2463577.2 2031361.8 948924.8 2177787 7907255 6542364.7 1509941.1 4817266.6 3530916.4 1336631.8 1691508.6 4428484.3 6465860.8 1007350.7 911031.6 894343.9 2337942.9 1490770.6 5843556.5 4649910.3 1193223.4 1142604.1 2015562.5 1772864.8 1633014.7 2969847.4 2192323.6 1159697.5 3498599.7 976410.1 1876731.6 9409006.4 2697696.8 4353514.9 6850204.7 2686151.4 1102312.3 3367435.2 2312260.2 12397680.7 10266392 3115956.8 2064569 1815675.9 1968353.9 961111.3 862995.3 890449.8 1082846.8 1105911.6 1207634.9 5007218.1 1186177.4 2872662.1 1813376.2 7160475.4 6181043.8 1476033.4 1556846.9 6580957.7 3273751.9 842668.2 1130878 8546708.2 7508415.6 1110507 4753971.9 6532737.5 3316965.7 913629.9 1140586.6 1113395.7 6367690.5 2005062.7 843013.5 672121.2 4798730.8 7596421.3 4998823.8 1645368.8 651347.2 0 1082196.2 5851656.7 7278230.9 9696384.9 1596405.7 766321.3 4485571.1 6136760.6 1091256.9 894027.7 880945.3 1353369.4 372.1932_42.1 C09894;C10879;C10892;C20205 Pyrethrin II;Saucernetin;()-Veraguensin;Tanabalin M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 372.1932 42.1 2;2;2;2 372.2025_106.7 0 0 173465.9 112567.4 0 0 0 0 0 0 553607.5 0 0 0 0 0 0 0 113621 0 0 0 0 106619.3 0 155723.3 158763.9 0 0 468246.9 0 0 113694.6 0 0 148008 94757.1 0 0 0 0 0 0 0 0 0 0 0 207062.8 199072.4 208377.9 262936.4 141498.2 295125.4 0 0 0 0 0 0 0 140326.3 0 0 0 0 0 0 0 0 101560.8 0 0 0 119812 327501.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160676.1 275987.9 214805.3 291423.9 151413.6 0 0 0 0 0 0 0 0 0 0 0 97292 0 0 237438.5 0 0 0 156414.1 0 146525.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172207.1 192536.3 229244.1 132966.4 189262.1 0 0 0 0 0 0 0 0 0 0 0 0 0 91406 0 0 0 32193.3 0 0 0 0 114588.1 0 0 408616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323108.6 227860.7 199730.8 270330.7 219879.1 97488.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172786.8 200019.4 0 0 355532.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70413.6 102767.8 0 0 372.2025_106.7 C20097 Pseudoargiopinin III M-H Unique NA 372.2025 106.7 3 372.2235_236.1 2061329.4 2614169.1 2594765.7 2615841.9 1612115.9 2265405.1 564618.3 1266129.3 925875.3 2282481.5 1866009.6 1022568.8 1004640.6 962352.4 1178002.5 1196199.1 1418432.2 1487256.4 1677891.6 1827334.4 2055132.8 784183.5 978811.1 2212880.7 1371753.3 1896402.1 1845674.3 2217700.2 1460317.8 2321431.2 2558221.9 1834002.4 2428855.2 2003706 2386617.7 2008634.7 3634136.7 1875468.2 1323558.8 2191263.6 509002.5 2403181.7 3330393.2 2307412.4 2443176.7 2386903.1 2872264.3 1442702.2 3594527.1 3510829 3978983.6 4523245.7 3312085 3447156.8 2125277 1153706.6 2055162.5 2184047.6 1691256.5 1713426.7 1754338.8 1854972.2 1318558.3 1881456.8 1656678 3203783.3 2271530.1 1765885 1632868.9 1674318.5 1564700.9 1752177.2 1318269.2 2445165.5 3234216.1 3374948.4 422576.4 1419901.6 2003318.5 2035186.3 1343002 1738572.8 2094531.3 1245948.5 1164099.2 2501426.7 1511704.5 1381063.5 1733145.3 1326014 1242404.6 1392812.2 1374856.1 1467845.7 1506820.5 1554855.6 2299641.1 2939937.1 3605146.9 3476442.7 3229278.5 5060112.9 3106077.7 1390485.2 1962887.3 1418052.5 1964197.6 2154702.4 1512850.6 2962744.8 1623007.8 1506176.7 2224871.6 1146004.9 1978510.9 1255123.7 3135750.4 2297659.4 1937315.5 2227431.5 828180.5 2791488.2 1390932.3 3019605.7 2542231.7 1680145.7 1369795.1 1116412.1 1567329 1710948.9 973099.8 2895286.8 2311548.4 1564633.9 1187613.5 1665248.4 1611058.8 0 2029266.3 1420449.1 1940412.1 1748895.2 806846 934828.1 2491443.4 1339041.2 2804526.7 2850898.8 2790534.6 4653178.7 3100594.3 3053180.1 870798.5 1205992.3 2613414 1631809.8 1411892.2 1607184.2 1205757.9 1820987.2 1201081.4 1632084.7 1458417.4 2445916.6 2546752.4 2625376.9 1842568.6 2425911.1 1700212.5 867042.5 1363089.9 2479163 1241465.3 3090109.3 2759340 1719328.2 2396972.2 1144911.3 3171525.8 1949398.4 1697702 1436684.4 1666626.2 1692531.1 1815368.2 1939256.1 1330749.1 1073135.4 2564877.1 1958788.1 735997 1479363.4 859545.4 1898965.5 1569531 1569252.2 2951628.2 3119042.4 2875355 3103293.9 2754337.8 2855570.1 2135145.7 2087744.8 1457757.4 2901715.7 2032089.9 1769217.4 2091927.2 1461141.2 1187272.6 1261441.6 3949327.4 1033601.5 1587729.3 1220646 4057880.8 2330866.9 1671244.3 1486473.1 1992756 1680670.2 2566802.4 2752752 1758188.5 1902294 1867802.3 1133618.8 2176257.1 983331.5 1522194.6 1210994.1 1559873.3 2530105.2 0 1266586.5 667984.8 1380404.4 1640406.6 1958132.7 742271.4 1309663.2 1215929.6 2367250.8 3555670.9 2621065.1 2422721.5 372.2235_236.1 C14554;C14635;C15333 Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 372.2235 236.1 2;2;2 372.2236_172.8 437586.6 1487020 971733.5 970082.1 75591.9 91582.8 0 0 319744.7 677201.4 105452.5 34784.4 0 0 0 0 0 145328 78608 0 145153.8 229926.8 0 261664.5 0 996914.2 996836 0 362445.6 236974.2 147379.9 0 0 277101.3 2365.7 0 0 0 29356.9 204879.2 0 99200.7 0 0 746412.9 122341.1 0 117846.4 952666 887590.7 241169.9 134379.4 309823 297826.8 116679.5 196813.4 364685 337860.2 99085.9 61387.6 60000.7 66455.6 146539.3 120600.8 54045.8 82664.2 200077.4 64803.3 94438.7 177373.5 113748.8 80589.5 84511.4 83219 330399.4 313756.9 73695.2 91190.9 122758.5 148273.4 2491223.1 80774.9 144407.8 106959.6 545213.4 160252.9 484878.7 132981 74477.9 95183.8 123276.4 2418440.5 81173 77133.8 102415.9 131708.1 68091.7 340141.7 313880.5 127110.3 163372.2 807768.8 652939.7 46169.9 1165540.6 1558566.4 91459.5 8616.8 93142 54535.4 0 1176738.5 138431.1 0 3529.9 25000.8 43776.8 47286.9 0 91214.8 0 23059.8 20728.1 693024.4 31273.4 0 28210.3 4369.7 13502.7 24399.3 151087.4 69150.3 3349.1 1719596.4 109166.3 236798.9 78719.7 0 103032.8 131651.4 88227.1 0 0 36313.6 0 31955 651234.5 694185.6 120975.9 207739.3 629694.8 745229.4 0 0 290104.8 0 34319.1 0 42865.3 0 131932.5 4409.1 74130.1 38697.7 36826.7 398371.5 94915.4 78796.7 707.4 0 93634.4 39699.2 192778.5 654324.7 798139.6 231295.4 248812.5 24819.6 74286.1 26805.7 0 105790.2 26300.6 596865.8 13233.3 7448.1 2117237.8 42543.9 79788.2 0 27744.9 0 0 0 1543388.1 8560 1001422.1 870555.3 236185.5 141659 978053.7 1013391.2 204218.1 66191.6 141205.4 136136.7 74637.6 36344 79017.5 0 74519.7 81445.2 72319.2 24751.6 0 100531.5 201315.7 37883.8 0 71214.2 260314.1 129719.7 739472.7 825706.4 0 215261.5 0 0 39253.3 0 156945 179072.3 0 327561.3 0 59013.5 43008.1 297987.6 0 38537.7 2142102 0 128410.7 819414.2 829658.3 218202 256236.1 372.2236_172.8 - - - - - 372.2236 172.8 4 372.2391_98.7 0 313657.6 251707.3 218896.7 475202.2 1143640 430445.5 492918.4 1493422.3 757451.7 604372.8 868403.4 964289 506560.2 1001336.3 279647.7 288507.5 1026766.6 1249181 789355.3 269248.3 2309147 358597.5 446470.4 901842.7 201334.7 272934.4 857630.6 2518416.3 822886.3 359935 453172.8 799357.4 151136.4 1435960.6 634976.4 697135.5 940446.9 556033.7 1285289.4 1358715.7 1237588.3 1223901 675392 553067 1094776.9 310549.9 427837.2 199126.4 180386.5 476779.8 332032.6 110102.1 147919.1 1753164.8 1424803.8 332355.7 570404.1 549559.8 496842.9 1514032.8 1426722.6 1214533.7 1590934.2 1724326.3 1337615.8 526823.8 758637.8 356230.2 1508517.6 1146026.7 780666.9 700123.2 276992 155155.2 159045.8 573185.6 435027.6 674242.7 842793 491115.5 746661.2 1498130.4 441662.5 1183634.1 417792.3 1066680 805743.3 936069.4 1105735.6 198558.8 448078 193042.2 295899.8 461599.2 650273.8 812680.8 141480.2 136528 459439.8 474420.2 113140.8 112192 650637.2 530071.6 482498.2 743341.2 1051809.3 496113.4 1322111.8 1440548.5 686266.8 1851335.2 339994.5 299337.8 911545.4 1019921.5 511089.5 1215919.9 1622244.3 645705.3 863213.9 295824.5 97483.3 218430 1162397.7 572264.5 240144.6 294480.7 1000665.9 351733.7 2082296.6 942191.5 1055946.5 275087.5 1660010.3 557020.1 0 1625731.1 503666.9 751349.9 1297497.2 678345.4 302433.5 850164.5 1085045.6 128449.5 176501.8 238316.3 411482.1 267639.8 248077.2 833692.1 312871.7 1246435.7 432408.7 602126.6 658807.2 518090 830446.7 1185824.8 736374.5 373481.3 404219.6 1172204.5 3237808.7 716710.9 1027150.9 713676.3 639432 319915.2 437038.1 825742.4 257102.1 253321.6 380839.9 384558.8 711338.2 1013779.2 895401.8 1018911.9 1664006.4 985782.2 0 481266 713998.8 1698976.7 367470.5 762376.7 451917.1 594792.6 596605.4 1259420.6 459626 1497512.7 760228.7 335854.4 300112.7 431301.8 399097.4 200980.3 154109.1 902415.7 542953.2 795421.4 880320 827578.4 457473.9 681650.7 1083559.7 473670.6 461730.3 2722242.8 454946.6 998321.3 568869.3 940127.9 579136.5 505833.7 902208.5 383940.4 869892.7 214994.3 201175.1 414676.3 1083687.4 566431 1035328.7 1342139.8 547796.5 593189.7 907766.8 619256.4 1436864 0 550264.1 2263341.1 1176668.5 1414950.4 569350.5 352448.6 720879.6 369696.4 204295.3 195504.8 331065.4 0 372.2391_98.7 C11689 Curacin A M-H Unique NA 372.2391 98.7 3 372.2575_184.4 0 0 0 118640.3 78456.5 180472.1 0 71463.8 179621.3 359124.4 299936.5 87527.2 103524.8 224670 184447.9 0 0 299401.4 522672 79220 192561.4 636814.5 42361.9 0 118302.4 0 0 338041.5 735694 176668.9 0 117425.2 147322.7 139008.2 213135.7 0 0 227318.9 295618.3 168319.8 112135.1 122199.3 177528.6 162932.4 464487.4 323230.9 0 0 0 0 45087.1 96585.1 0 70224.3 218838.2 394206.9 184884.6 153661.3 330133.6 123287.4 110599.7 206495.5 496177.4 246664.6 122566.8 201178.6 132820.5 144027.7 300902.2 205007.5 219340.9 0 146860.2 739394.8 0 60399.4 0 187519.1 320912.8 201131.8 0 210286.2 117991.9 0 141364.7 141995 161135.1 106390.8 154792.6 123345.5 0 0 119848.9 808899.7 0 0 105994.8 0 0 0 0 0 0 235650.5 191598.7 195992.8 0 625501.3 130192.3 184361.4 71593.6 138724.9 242134.1 120290.2 0 253463.1 137621.3 124387.1 0 183833.2 156098.3 155188 0 0 369023.1 170053.7 0 0 0 0 229302.5 490234.9 458428.5 133017.9 149705.2 351186.5 0 0 159778 156709.4 0 359986.5 144354.7 176829.3 0 156281.3 0 4897 0 358640.7 140548.7 0 0 0 131561.6 0 0 0 0 340177.8 256988.4 0 0 0 0 409434 149345.1 0 113400.7 0 0 0 166640.9 0 0 134909.9 0 91641.4 0 163876.2 142591.1 198994.4 165387.5 0 0 829822.2 0 0 183133.9 90256.5 0 118111.3 0 0 535300.2 134278.1 0 0 0 0 0 0 0 0 316856.6 121462.4 88751.7 0 109143.1 0 0 0 0 0 0 118734.5 242108.7 173443.7 114024.3 293624.5 0 143879.4 0 0 0 167701.7 0 0 149646.9 369107.5 213441.4 307487.3 130984.9 248299.5 0 145239.4 828088.2 200955.7 0 0 0 117173.3 0 0 0 0 0 372.2575_184.4 C12161 Myxalamid D M-H Unique NA 372.2575 184.4 3 372.2836_211.5 0 0 0 525233.3 541761.5 544654.9 0 710775.4 0 0 0 0 0 1657734.9 537404.9 0 0 723872.8 0 500015.5 664845.8 639197.3 594242.2 0 1133134 0 412002.8 0 0 0 935550.6 0 928648.7 0 0 0 0 0 1570383.6 0 0 0 1250824.3 0 4751709.1 0 0 0 0 0 0 0 0 0 0 0 0 0 265525.5 1727074.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1119765.6 0 2669837.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717937.4 0 0 0 0 0 0 1115440.1 0 0 0 0 0 0 0 0 555573.8 0 0 0 0 0 0 0 0 373099.3 0 0 3359885.5 2558245.3 0 0 516409.2 373043.3 0 330019.9 0 532531.6 0 0 0 0 0 0 0 0 997909.3 0 0 667365.5 684556.3 1569514.1 686397.2 680433.3 716604.2 832917.5 1377181.9 0 662813.8 521314.5 838070.4 1328808.6 1535883 770577 433532 2670415.5 583926.9 799451.7 865578.4 546474.1 0 0 704229.2 857877.2 744025.2 0 1113973.4 2948918.6 1418777.6 473392.3 0 638115.1 719540.1 0 619786.4 0 673513.3 1040408 793872.1 0 1584277.9 2862648 941422.4 0 0 0 0 0 0 1786937.3 384257.7 275467.2 0 314265.5 0 0 0 0 0 0 0 0 0 2712194.8 539751.1 1704786.1 0 0 0 0 0 738335.9 1445376.7 0 0 346569.1 0 0 3230898.1 0 331360.8 0 0 642784.4 483185.9 0 323759.7 0 1001260.1 0 0 0 0 0 372.2836_211.5 - - - - - 372.2836 211.5 4 372.312_260.5 994815.5 683011 679059.2 642644.5 737314.7 1670507.1 960928.9 805382.9 751848.2 1308477.6 1549706.2 650032.6 667653.3 472986.7 880752.4 384470.1 629487.5 488922 636776.5 640415.3 0 468427.3 948957.5 329635.4 2489277.2 0 2853885.3 327440.6 400802.9 1887057.8 1630281.2 1983370.4 626242.5 0 453703.1 388806.1 900193.8 2100981.7 1070630.3 1432575.1 743807.7 2234144.8 1807709.5 426594.8 6676874.4 1337971.2 2758031.4 703313.2 0 905365.5 1097450 1129123.5 1501808.1 0 1967611.5 2589267.4 0 451700.7 1290878.2 786382.9 140243.4 2867273.6 393788 3808165.5 1186754.2 640753 453023.6 571798.9 0 0 0 2120762 158225.3 0 199865.2 4109582.1 811598.5 0 0 0 0 220173.6 546593.6 1171787.7 720188 495132.9 90653 386332.6 952543 0 697554.5 3082449.2 978188.7 0 83716.4 791912.1 2137100.3 1170038.7 0 1267059.8 2104170 0 0 3578011.4 0 0 1226927.8 373968.2 0 0 1015612 0 23818.9 630937.8 0 179910.5 0 3324719 429134.1 461616.3 563971.2 1451179 1560513.4 2396100.2 0 0 0 1215404.1 207098.1 0 733340.9 0 2257948 0 330640.4 848392.3 1918675.8 0 0 0 454950.2 0 536373.6 558094.1 0 0 0 0 0 2176645.9 0 0 0 579350.2 0 785386.1 0 252469 0 463192.8 0 837184 500277.7 0 0 0 0 0 2864276 0 0 766079.5 0 0 0 342862.7 0 1669631.4 0 439274.5 355915.1 2153276.7 3568053.6 0 0 699146.9 0 0 3605487.4 0 962542.7 671960 0 0 0 688769.4 0 0 419062.9 312852.8 0 0 0 3115619.5 1573385 0 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318663.8 449856.6 473938.2 453303 2996067.4 0 741146.7 294218.5 296785 363238.7 358825.1 365925.3 405327.1 311559.2 0 263547.9 207210.5 1019335.9 345975.8 618196.1 456645.2 362499.1 340387.4 405222.1 415240.1 618837.1 464503.8 342352.5 2484038.8 1135230.2 353805 436059 543094.2 406303.8 375409.5 290030.1 282316.5 3026976.8 369004 372.8719_29.6 C17107 Violacene M+Na-2H Unique NA 372.8719 29.6 4 372.8737_139.4 741819.8 170127.7 840827.4 0 232445.1 299056.4 169155.5 155356.7 0 0 0 83495.9 316261.8 181479.8 258301.4 374600.9 194252.4 80927.9 0 0 116041.5 153287.3 150852.8 93091.8 197685.2 185380.3 0 380858.1 71308.4 153992.2 203756.4 340658.5 206073.1 35311.8 150040.4 0 136416.7 0 0 167321.9 306216.2 72942.6 76134.1 344527.2 125459.7 200506.8 161115.7 173927.3 0 0 3694.1 0 0 432629.5 163806.4 103905.6 0 344452.7 126794.1 57408.1 43323.5 9924.4 132669.5 16638.4 40937.9 162154.6 78115.9 336492.7 57491.3 429663.9 201058.3 0 349135.7 230477.5 0 0 502837.7 313520.7 0 77174.6 0 245751.3 588699.2 254220.2 0 174930 301569.8 124878.8 218040.1 457394.7 0 0 168853.7 212160.6 251398.9 276647.3 261398.9 143995.4 135086.4 190071.1 0 393089.3 0 244792.5 129695.5 131685.4 0 239153.9 190131.4 143852.1 252900.8 161102.5 130417.1 232948.5 135702.2 197157.5 212799.1 157938.2 0 121880 217934.8 156994.4 176904.2 135309 187964.2 292598.9 302431.4 207426.5 235223.4 154449.7 172192.4 237010.6 216897.2 146506.1 88507.7 136022.5 165086.2 382460.9 139154.6 179958.7 164269.2 282151.7 182267.5 202640.7 112016 179006.2 143547.4 0 0 167811 166226.4 98071.7 297479.1 229971.7 1180934.8 301577 355978.4 226838.3 143850.5 107225.9 98697.5 68025.1 120576.4 159594.9 54545.1 773815.3 186889.4 318404.9 136640.2 337402.8 151666.5 181199.3 153357.4 159703.1 132224.4 219523.4 56251.6 164535.1 116154.2 235137.9 211050.2 155931.4 242398.9 103963.9 191851.9 244701.9 86414.8 256411.6 211525.7 394244.4 164046.8 269037.5 236936.3 207964 177670.9 147030.9 0 39257.7 133040.5 179999.7 0 0 321059.2 194807.8 52983.9 132203 303154.3 107091.9 178915 0 132088 433458.4 119882 0 177845.9 259723.2 294553.8 316456.7 66087.9 185798.3 262817.4 112249.3 0 2921.5 192514.8 36107 93832.6 76207 107108.4 370795.7 337996.3 553057.9 257792.4 69331.3 1025194 316320.8 307915.4 135623.5 191174.8 178300.6 197354.5 248885.7 338463.2 160698.5 62179.8 109413.2 371673.5 372.8737_139.4 C17107 Violacene M+Na-2H Unique NA 372.8737 139.4 4 372.8917_87.6 0 262813.2 193860.2 264054.7 0 597222.1 0 190984.8 0 0 0 0 0 0 307901.3 0 0 0 0 632937 0 1654129.2 0 264740.8 0 215256.8 209477.8 0 1546313.6 0 0 231688.7 0 0 0 0 299017.4 0 0 0 0 0 358152.1 504368.9 0 683180.6 0 0 53052.7 0 329458.8 211640.8 158550.3 186810 1107203.8 0 0 0 0 0 158825.1 0 0 1105710.2 0 0 0 155620.6 75745.6 0 0 0 0 0 191795.2 184746.2 0 0 0 0 0 0 0 1580288.3 757335.6 0 763578 0 0 0 0 0 0 144514 1743541.3 0 0 155489.7 157737.4 250986.9 413518.4 310876 0 0 0 0 0 80294.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281393.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 932484 0 0 0 97128.3 364980.5 0 0 308852.9 151992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109497.1 0 0 207643.3 0 0 0 0 0 0 0 916327.7 0 0 0 0 0 0 0 0 1065983.9 0 0 0 0 380105.5 121285.1 0 0 0 0 0 0 0 0 0 185287.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1431552.5 0 0 0 0 0 0 0 0 0 0 0 500466.4 0 0 0 0 0 0 0 0 372.8917_87.6 C04623;C14187 DDT;111-Trichloro-22-bis(4-chlorophenyl)ethane;111-Trichloro-22-bis-(4-chlorophenyl)ethane;Clofenotane;Dichlorodiphenyltrichloroethane;111-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane;op-DDT;2-(2-Chlorophenyl)-2-(4-chlorophenyl)-111-trichloroethane M+Na-2H;M+Na-2H Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA 372.8917 87.6 4;4 372.9143_50.5 417123.7 0 311206.5 393525.1 688343.8 1525958.6 785466 1003738.6 655279.5 502729 572575.8 602580.7 558439.6 621634.3 425320 537376.5 770681.1 653179.1 673784.1 725070 391018.6 669929.4 461692.7 749623.4 619769.4 251316.1 36269.8 1361212.8 873400.8 652443.5 662051 1732948 667765.9 515385.7 1794135.3 754469.9 647204.3 912669.9 632063.1 3855966.6 495675.1 735421.4 994665.1 1137114.7 644924.1 1212514.2 907275.3 1186023.3 0 903982.5 771283.7 383478.5 304411.4 358565 687542.3 659678.2 750227.8 723770 569482.2 709949.3 4809936.8 718595.9 881505.3 654379.8 724184.9 902312.9 659909.9 679684.5 672380.2 696870.4 704438.6 760443.7 450835.9 566034.6 343364.5 639731.7 634900 693709.2 533022.9 717723.8 559426.3 691146.3 817246.1 623149.8 657442 698829.1 1972684.4 749094.8 733531.7 966976.4 553494.7 494707.2 1086365.7 584200.3 2744918.6 657740.3 782789.7 566566.7 247945.2 493949 439008.9 460435.4 445825.5 574846.8 610367 535939.3 2053875.9 663644.5 830425.9 1045393.9 602351.3 548570 555727.7 625861.8 739451.2 609335.3 509460.7 572415.5 578040.9 511496.7 575712.1 728059.8 544316.3 478822.5 556149.4 481396.5 2276437.6 616637.7 448045.3 595955.8 528112 556148.2 3098999.4 3624679.5 506182.5 768408.9 1591554.9 198663.4 673893.1 554479.7 495584.8 532167.6 610689.6 530292.9 2489583.6 1756950.9 538007.8 658087.6 546155.5 738211.5 644167.2 522814.2 1518340.5 624481.6 564225 542310.7 608395.3 486321.5 701812.7 1798625.1 574774.8 4410455.6 607522 588839.5 657221.4 3462133.6 609833.7 635669.2 574408.1 477338.2 616149.8 1015392.6 552228.5 649937.6 767458.2 596667.9 620465.3 1070327.5 585471.4 704205.8 568628.2 469373.7 733734.2 642131 760433 670836.2 582201.6 590728.7 609589.4 546201.5 457222.2 650227.1 422100.4 617903.4 649947.3 530770.1 507753.8 739279.5 566031.2 706632.9 653192 239455.7 942942.5 725258.9 970709.5 782249.7 217433.2 1216370.4 263500.6 695300.2 1403676.6 930969.4 1695835.6 0 1396832.6 728744.7 1241527 426851.2 1385218.9 1227520.7 690039.5 737216.8 152082.4 0 857100 655493.5 532742.2 826643.6 832823.5 1001318.5 315180.4 2054567.3 794388 900734.8 0 914636.9 708893.5 748112.2 954091 882624.1 777581.6 717378.5 611812.2 665825.7 856427.5 1120889.3 822305.7 372.9143_50.5 - - - - - 372.9143 50.5 4 372.9879_229.7 813821.6 639663.4 537696.6 603440.8 966469.4 926208.7 1037850.8 813458.7 852065.2 388133.3 713676.7 771825.4 641726.5 836151.2 810861.8 953056.5 863674.5 687882.3 654489.2 224116.6 374676.9 879498 921596.2 808244.3 776963.6 536063.3 638990.3 887087.5 668467.5 658051.2 785395.3 799999.4 371020.5 376324.8 989929.8 852069.9 791732.3 833774 985876.5 540492.4 830688.3 491499.9 185317.1 391686.3 578347.7 636516.9 416293.4 699756.8 1059564.7 907736.6 466847.3 593971.9 1138101.4 967289.9 667004.9 713323.2 428586.3 469036.1 729659.3 684533.9 689814.3 442713.4 213631 755328 771392.3 498356.5 713048.9 503607.7 531031.2 649939.9 688843.8 509319.3 812052 717363.4 568535.1 1200221.4 875165.6 850790.1 616043.5 329553.7 899780.2 480793.4 928353.9 1531566.8 753533.9 795105.4 698203.1 667494.8 729298.9 663097.5 735134.3 719145.4 785282.8 920068.3 414175.3 648800 914874.7 599874.2 541233.4 542157.8 734296.1 1032870.6 633160.3 717195.6 0 576247.3 646467.7 767528.3 671299.8 446723.3 793156.6 792940.8 537621.8 572119.2 596789.8 777589.6 1217105.7 660019 656640.9 750246.2 772189.6 524011.3 479123.3 1522687.2 369696.1 636154.3 900544.3 755673.7 607858.1 613576.1 645252.9 542806.1 787077.8 577478.8 641634.8 732886.1 600870.3 894049.3 696909.7 208942.2 676457.3 746437.8 832714.3 737290.8 371089.5 394632 606898.3 0 683724.4 650681.8 0 0 701236.1 632978.5 983864.6 757462.3 412597.4 611435.7 572471.3 451013 375684.9 696918.3 676405.7 634543.6 0 0 456526.3 398341.4 432812.5 631220.4 590396 626862 690130.2 1254139.7 1175106.1 682461 541049 721455.9 1099961.1 702265.7 681863.9 765271.4 711950.4 435757.9 549749.5 668007.5 730499.4 681218.3 717767.9 703343.5 789933.2 684571.6 553764.1 1240834.6 0 740744.7 0 1415756.5 597783 743127 1804955.6 491190.3 638429.1 584818.8 819301.4 875475.2 636832 705824.8 830738.2 731239.6 652723 732483 1019515.1 689909.5 410399.7 645176.5 443501.7 459555.9 669596 737994 652656.7 0 684068.4 0 376537 782369.7 620450.4 581637 592825.7 758536.5 588811.8 462700.8 590127.8 519493.5 822671.8 480874.5 603499.7 0 682394.7 889350.7 637262.4 1082955.1 710346 0 674593.2 0 706015.7 372.9879_229.7 - - - - - 372.9879 229.7 4 373.003_43.6 3995850.1 11007884.3 8766905.8 7700886.9 2942325.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8700787 10108891.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4368484.9 0 0 0 6770707.7 8070341.4 8102728.5 15571658.8 12155609.5 6553187.8 10274905.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9520049.7 8480818.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832843 0 0 0 0 8754032.6 8939564.1 14090269.1 12932837.5 10607401.7 9443081.4 0 0 0 0 0 0 0 0 0 0 3366198 0 0 0 0 0 0 0 0 0 8938023.3 0 0 0 0 0 0 0 3211294.2 4264208.6 0 0 0 0 0 0 0 0 0 0 5052313.9 0 0 8289364.2 8574935.1 14843663.4 13689175.9 8612144.3 2746199 0 0 0 0 4882697.3 0 3744764.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10449255.2 4625133.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10652905.1 0 0 0 7583095.8 7158746.4 13427807.3 14467153.7 8883876 9954911.1 0 0 0 0 0 0 0 0 0 0 2536203.5 0 0 0 0 0 0 0 0 0 10735648.8 10735872.8 0 0 0 0 0 0 0 2021271.8 0 0 0 0 0 0 0 0 0 0 0 5501475.1 5647968 11143782.7 8448512.2 373.003_43.6 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M+Na-2H Unique NA 373.003 43.6 2 373.0211_33.2 0 12020285.3 17920747.3 17149454.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17828091.2 18768156.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17432336.2 18741536 15224863 14441984.1 20735409.8 20162814.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22939712.2 23096318.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14401870.9 16282769.8 16474360.7 19779004.4 17314427.2 18798304.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17064970.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26138299.6 28783485.2 19216579.7 16630852 20813298 9765978.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21470905.9 13395283.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23441572 23423748.5 17731304.3 17863860.9 17514918.6 18756562.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24364883.3 21256961.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15573428 17992992.9 15171464.6 0 373.0211_33.2 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M+Na-2H Unique NA 373.0211 33.2 2 373.0653_40.4 0 13729172.1 7391473 6778297.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6701835.2 7666876.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851007.4 2474755.1 15702376 18585618.1 9641867.9 9290792.1 0 0 0 0 0 0 0 0 0 0 2601026.8 0 1612468.2 0 1644028.1 1638968.1 0 0 0 0 9638087.5 9840322.2 0 2503206.8 0 0 0 2602142.5 2064711.1 0 1922609.4 0 0 0 0 1646736.3 0 0 1630141.9 0 0 0 0 11205182.7 10295807.7 19619873.8 18540729.2 7507927.9 8596908.2 0 0 0 0 0 0 468514.5 0 0 0 0 0 0 0 0 0 0 0 0 0 8097860.7 0 0 0 0 0 0 0 144599.2 0 0 0 0 0 0 0 637274.6 0 0 0 0 0 0 6307959.2 6138441.4 15141633.2 14811518.4 7009050 3591518.9 2361984.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9467623.4 4688025.8 0 0 0 0 3165238.5 0 0 0 0 0 0 0 0 1970245.4 2095210.4 0 0 0 0 0 0 0 4552111.2 18665549.1 20602393.1 8043728.1 11422647.9 0 0 0 0 0 0 0 2801737.2 0 0 744886.1 0 1850963.8 2114941.6 0 0 0 0 0 0 11848236.2 8201554.8 0 0 0 1491190.5 0 1350248.2 0 0 0 0 0 0 0 0 5432594.5 0 0 0 0 8020276.7 9253949.9 13774791.4 1011968 373.0653_40.4 C18514 Chlorophacinone M-H Unique NA 373.0653 40.4 3 373.0902_30 1930585.1 0 0 0 3554060.2 0 2523788 3489060.8 0 0 0 1376521.4 1362374.6 3606413.6 0 0 0 3541722.8 0 0 0 3143326.4 2885077.7 3661411.6 2807970.4 0 0 0 0 0 1122962.4 1793575.3 1243029.9 0 4494538.3 0 2083721.8 1012230.1 3570341.5 1682437.2 0 0 0 2302614.9 2209319.2 0 1285463.9 5555973.7 0 0 2036439.6 1175015.3 0 0 1728124.5 0 0 0 0 3038665 2902986.9 5214104.7 0 3529395.7 1228274.8 0 0 0 2618435.1 2450278.6 3117896.8 3015293.4 2016181.2 0 0 2839372.5 3228790 5282637.5 0 0 0 0 1125653.6 1227305.6 0 0 0 0 2117834.1 2335036.1 1380319.2 0 2831200.2 0 1637978.5 0 0 0 0 1069331.5 0 0 0 1200546.8 0 189083 2659929.5 1628060.8 0 1380695.6 0 0 0 0 0 2556431.7 4945637 0 3602239.6 2935306.5 0 2370241.7 0 0 1946844 0 0 0 0 2278981.4 0 0 2263466.8 0 0 0 1424906.5 3881083.9 0 2655764.9 2638762.2 3213351.8 0 0 3288148.8 0 0 0 1544542.2 1347229.5 0 0 0 2401149.5 2182557.7 0 0 0 0 2243320.4 0 2052643.4 0 1100851.4 6412084.5 3042769.3 0 3036254.1 2817029.9 0 2114132.3 3137589.5 4082214.1 0 0 2071623.5 0 1428226.6 1743430.6 2231555.3 4133709.8 1697834.3 1539951.8 3622710.7 0 0 0 2915717.1 1785362.1 1769236.7 2821678.7 0 0 0 0 1498701.5 0 0 0 845666.1 0 0 0 0 3207303.4 0 3303454.9 1749851.2 0 0 3925206.8 5679556.6 1340593.4 0 3339636.3 0 0 2744161.3 2223860.7 4365098.7 0 3500576.3 0 0 0 2062363.7 2470227.2 3800822.5 1919350 0 3448048.3 0 3038656.5 1578122.8 0 1049066.5 1977966.5 2588279.2 0 2256279.9 1464449.8 0 0 0 0 1148424.7 1283831.1 373.0902_30 C10030;C10183 Chrysosplenetin;Chrysosplenetin B;Quercetagetin 3673-tetramethyl ether;Scullcapflavone II M-H;M-H Multiple NA;NA 373.0902 30 3;3 373.1325_78.5 13751824 48173751.4 97251489.7 96074539.8 0 14037055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95738427.4 95782602.5 0 0 0 0 0 0 0 0 0 0 0 0 0 13720388.7 0 0 0 0 13765247.2 13548596.3 0 115886932 114637391.4 54334263.9 22899762.5 83303260.1 81666554.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94905547.3 95993458.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96645434.3 92243144 26501584.2 41972997.4 98172254.4 99353155.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102099370.1 0 0 0 0 0 0 0 0 0 0 0 0 7327734.4 0 0 7271946.4 0 7513461.7 0 0 7226154.4 0 119408485.7 123134370 47737767.5 21520606.6 85188947.6 97706038.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95358631.7 102052884.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128822128.6 78271507.3 24851292.1 39855163.4 100872812.3 99992008.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114666468.8 111064372.8 0 0 0 6286856.8 0 0 0 0 6158686.1 0 0 6419503.8 0 0 0 0 0 0 0 129191445 127375543.7 49440634.8 6328380.6 373.1325_78.5 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 373.1325 78.5 2;2;2;2;2;2;2 373.1352_188.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146613.6 269862.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66719.5 0 0 0 0 0 0 0 0 0 0 504475.1 0 0 359724.5 0 0 0 93815.8 0 76959.5 0 196612.5 0 262596.1 0 0 0 0 0 0 0 0 0 0 0 0 54878.6 213823.4 149077 366642.6 226233.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73445.9 0 0 266054.7 0 124322.9 0 0 0 0 0 138243.4 90004.6 0 0 0 0 0 0 0 0 0 0 0 0 0 116467.3 0 0 0 0 201024 0 0 0 162481.6 0 0 0 167321.8 0 0 0 0 0 0 0 0 0 0 0 0 290064.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97423.9 0 0 0 0 126541.1 0 131392.3 369501.1 588305.1 0 101206.9 0 81219.2 0 0 257637.5 97429.2 144766 161360.4 0 0 232156.1 0 0 0 370491.5 0 0 0 108026.1 444742.7 0 82434.1 0 0 0 113302.4 0 0 0 0 0 0 0 373.1352_188.6 C00862;C02899 Methanofuran;Carbon dioxide reduction factor;beta-Cyclopiazonate;beta-Cyclopiazonic acid M-2H;M+Cl Multiple NA;NA 373.1352 188.6 4;4 373.176_47.7 0 0 0 0 0 0 0 0 0 986977.4 0 409244.5 0 0 0 0 0 0 482081.9 0 0 0 0 0 0 0 0 675058.6 0 0 197937.1 0 0 252431.6 431163.6 0 0 0 320469.4 0 0 0 0 0 0 0 0 345241.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377297.4 0 108873 0 438931.6 671514.1 0 0 0 0 0 0 0 0 0 0 0 0 709550.3 800856.6 270572.3 0 0 0 0 0 0 0 0 0 0 0 0 241211.3 195498.7 0 0 0 367016 0 0 0 302346.6 0 785314.4 0 0 418210.2 0 0 0 0 276361.5 0 322448.6 0 236944.4 0 0 0 0 0 0 0 0 0 931042.4 0 0 0 0 525784 481100.7 0 579850.8 209872 0 0 168118 0 0 0 0 363215.6 0 260126 458697.4 0 0 0 0 296772 0 0 0 0 0 0 0 0 0 0 0 0 184049.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356839.3 0 0 0 0 373.176_47.7 C14910 44-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one M+Cl Unique NA 373.176 47.7 4 373.1822_45.7 0 0 0 0 737496 0 0 538681.7 1425359.4 2119848.5 0 350824.3 315524.9 1182726.2 0 455709.6 798068.8 952549.8 1949794.6 0 604804.1 452736.6 0 360281.7 0 0 0 1576074.9 0 0 778777.3 597469.5 0 0 2418860.4 0 375526.7 0 2349651.5 614049.3 1455226.1 570342.8 0 0 1309526.7 0 511227.7 2137763.5 0 0 0 0 0 0 0 359562.5 511927.9 874574.5 0 776888.4 955401.4 1250496.4 486338.7 893175.6 0 0 0 0 0 0 1136400.3 0 903913.1 0 0 0 0 1033236 1228441.7 0 1613428 0 389083.5 0 1492131.7 476480.9 2611752 0 910417.9 0 791145.7 2066162 0 0 203458.9 1000063.8 839198.1 0 0 0 0 0 0 1134444.3 1852753.7 2139014.6 1030193.9 114567.5 0 396711.6 1933957.1 1292218.9 0 670651.3 347489.1 0 1331036.2 911188.8 222266.3 299243.9 346784 1366243.1 633152.4 0 234292.8 0 1521254.2 0 288995.6 264116.8 2137582.4 1988142.4 2191824.4 1869592 1674090.1 1578161.8 902142.4 0 367411.9 0 1048872.8 0 706694.4 1248151.4 1073259.6 440464.6 0 0 0 0 0 0 2255376.2 400083.4 0 0 659016 1937518.6 1453517.9 362882.5 1199879.8 583692.3 403197.9 0 717657.7 0 0 0 0 762163 0 1087731.6 1405358.2 0 0 0 483317.9 426821.3 0 735669.9 0 0 0 0 1822680.2 569487.3 913421.1 1584501.7 0 0 371973.7 466243.3 3076709.4 2019271.7 725034.7 585329.3 0 0 0 0 0 0 0 139506.1 626985.5 0 471670.6 0 1484712.8 523653.1 0 0 1206205.7 0 0 0 2073162.7 1822883.9 123012.5 0 1442682.7 521271.1 0 0 256319 1017557.5 449473.4 0 0 894191.2 1383742.1 1132697 0 0 0 0 1232779.2 1347244.2 2409979.2 148349.9 0 0 1897954.9 0 0 0 0 373.1822_45.7 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate M_[+3];M_[+3] Multiple NA;NA 373.1822 45.7 2;2 373.1979_100.1 0 0 0 0 0 0 0 0 0 0 2920491.8 0 0 0 0 0 0 0 184133.4 0 0 0 0 182715.1 0 0 0 53693.3 0 3052326 0 0 125457.1 0 0 0 91933.2 0 0 0 0 0 0 0 0 0 0 297340.7 0 0 223514.8 0 0 0 0 0 0 0 0 0 0 347644.3 0 0 0 0 0 0 0 0 377073 0 0 0 551007.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424034.6 0 0 0 0 0 0 0 286639.8 0 178702.4 59344.4 0 0 0 0 0 0 0 0 0 0 0 279811.9 0 305940.5 795295.9 0 0 0 672429.8 0 395579.2 0 0 0 0 37629.6 0 0 0 0 0 0 1360313.4 0 0 0 0 0 0 0 0 0 0 237002.8 142132.7 1517635.8 0 0 0 0 1590297.5 0 0 0 0 0 0 0 0 0 0 1423160.6 0 0 0 0 0 0 0 0 0 0 1137432.1 0 0 0 92264.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136751.6 0 374448.1 0 96986.9 0 0 0 0 0 0 456988.1 74962.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2338832.2 0 0 0 0 0 0 0 0 0 0 0 226327.9 0 0 0 0 0 0 233748 0 373.1979_100.1 C08966;C11086;C15338;C15444;C15716 Pfaffoside A;Molinate;Ordram;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one;Myxochromide S3 M-2H;2M-H;M+Cl;M+Cl;M-2H Multiple NA;NA;NA;NA;NA 373.1979 100.1 4;4;4;4;4 373.2045_222.2 18256425.3 9077954.7 12355877.7 11359189.1 9688030.1 12579638 5191787.2 8114139.9 17333124.8 31740194.8 15298632.6 9109604 10187891 6160820.6 11141538.7 12119713 10651726.1 12983781.3 12409897.2 20935935.6 40767674.4 10071599.4 5219762 9310934.3 14273553.6 13105971.5 12317269.7 10355855.1 16831748.3 17216707.8 14494867.7 12682373.2 32600578.3 18837899.1 9360394.3 16979939.2 17246141.3 12499325.6 5482994.6 21840221.3 2577669.7 18688008.9 38786031.2 23011242.5 20716508.2 9055568.7 22300910.4 9573335 13202018.2 12577543.4 9437199.5 5937285 11376356.2 10250835.4 13643045.6 8011128.1 26918794.4 24538051.9 9627653.4 21243714.2 13467582.5 17392071 4254017 7056374.6 5507940.1 26281305.8 4775031.9 7402669.8 23002617.5 28100970.8 17566569.8 16853410.2 9546432.1 29844448.9 12971859.6 13037968.5 2983538 9331632.1 25534712.9 27192712.4 15974808.4 14247488.2 14685144.4 10969648.7 8594086.7 3888167.5 12557265.8 5338441.3 21382542.5 18588193.7 11229049 13993377.4 18798107.5 14270556.7 19555504.9 17086749.7 37810017.5 12247846.3 11530379.8 6802151.3 7058250.8 10660996.9 10443125.5 6125242.7 34294502.9 12192147.3 20408410.9 12772547.7 24399526.6 24469789 8471787 11132865.3 22968404.4 10926871.1 32390212.6 5781546.4 31172382.3 14888874.1 15550288.8 19557083.6 1006822.8 22754031.7 19195201.5 10689688.3 22850899.3 18618374.8 17710587.5 11564533.2 15305391.4 10580915.5 4655795.4 34014414.9 20442161.7 15668125.8 11794963.6 8016201.8 12653288.4 0 15488773.7 24577783.4 8316451.8 13939112 1414677.3 2405741.5 16400108.3 17402615.2 10976838.1 10955262.8 6361379.3 7371968.7 10021179.8 10983109.8 10007919.1 4812888.9 28423933 9527085.9 17354411.5 13222590 12059403.9 20657015.9 9194184 9640877.6 14382546 33690904.2 12606617.9 18626945.8 27164125.8 27883378.7 9455846.1 11642643.9 19558181 6430141 7209522.8 11463018.3 12227018.6 5117651.9 30383707.3 8726948.8 28073099 13380686.6 10886363.8 5489638.9 15985219.7 21583942.7 28734353.2 14833673.7 9003017.7 10356024.6 6233419.5 23210974.9 1974663.3 11403189.8 24962040.3 30377147.7 23590574.8 9909054.9 12532014.2 11393348.1 6435652.7 6997083.9 8845799.9 9901459.6 17386283.7 23527701 9765065.8 10284168.2 19285854.6 11494555.5 10844103.5 14341713.3 16679617.9 29087055.7 18356284.3 9571374.1 18228840.7 12438090.5 52969684.2 12695225.1 15417965.2 16326889.6 23781999.2 18330180.4 8893611.4 8879808 27030928.8 14915329.8 8691201.9 9556326.5 23730789.3 7591555.1 22093803.1 12760937.4 12408065.1 20743639.7 8216076.7 17587841.4 4326929.1 14637090.6 16052387.5 22712894.4 4371177.2 19517237.7 9556138.7 8707355.3 9271816.8 7233300.9 7987884.4 373.2045_222.2 C16781 Jasmolin II M-H Unique NA 373.2045 222.2 2 373.2227_214.1 0 138296.1 0 0 288725.3 2688824.2 0 0 3022724.7 9605859.8 0 0 0 0 0 0 0 534180.5 0 11781617.9 0 0 0 0 0 0 0 0 0 0 0 0 237732.3 0 0 63346.9 0 0 0 8236747.9 511996.8 318633.1 11445422.3 0 0 2929791 0 0 0 0 0 0 0 0 0 0 0 0 97403.6 144448.3 0 135054 2161415 1302288.3 0 859285.1 0 31705.5 103416.2 0 119465 6433322 0 0 0 0 59730.6 185799.8 11427985.3 0 0 0 13361767.7 569729.6 0 0 0 0 227081.8 263786 54122.8 0 0 0 48397.1 0 0 0 0 0 514342.1 0 578437.1 0 0 342854.6 760664.3 0 0 1015795.5 1204555.4 994508.9 0 0 384033.5 331283.5 0 362185.6 334508.9 387594.4 269665.5 880174.1 677972.8 0 592303.9 0 16810030.5 1575808.5 864020.7 301539.8 319047 0 531389.7 916842.8 0 1138836.8 523092.2 398775.5 10933190.5 0 549338.2 0 746483.9 783142.2 0 0 0 0 686161.4 0 975500.5 0 0 0 623844.9 0 0 887930.5 708761 859420.3 838231.2 590605.7 960300.4 1127105.1 0 237535.1 0 0 972212.1 1024271.9 0 5786045.2 823927.2 0 0 211403.2 758819.9 439069 0 721069.8 13902623.7 0 797296.1 0 0 819490.8 0 0 0 0 818366.7 0 0 0 0 377910.3 0 0 0 1071777.9 846225.1 0 0 478005.3 980823.4 0 0 716230.5 671958.6 0 852173.5 686038.4 318096.4 864545.1 811968.7 560441.9 0 0 2107406 0 0 706857 0 0 16735134 479728.4 0 1012352.4 0 0 0 0 0 0 486358.8 771089.2 2139487.9 0 853113.3 837968.6 444873.2 521783.8 2216858.1 0 0 0 0 373.2227_214.1 - - - - - 373.2227 214.1 4 373.2232_115.5 203208.2 288617.4 400508.3 300585.2 1293331.6 1199549.9 305745.3 273626.1 660801.4 368726.1 554719.8 279090.3 281158.3 175783.6 335478.2 323259.8 215467.8 1719285.1 0 242037.4 0 382214.9 269290.5 175918.7 213461.3 0 0 206010.9 408378.2 560536.5 239515.1 265229.2 716297.7 215887.1 289430.9 623848.4 0 200782.6 873220.9 337098.1 801351.8 298394.9 0 251770.8 366212.5 1484456.1 418042.9 846814.8 0 0 0 388002.6 0 0 405830.9 431902.4 0 0 548970.6 525257.3 0 1292623.3 460364.6 383597.9 0 1628648.7 140269.4 1052812.6 569127.1 545704.8 1142414.5 214122.5 232630.2 0 0 0 174721.5 254928.8 0 0 0 233245.8 0 305722.4 0 121151.3 92286.7 168459.2 559674 413991.9 333788.4 0 260837.4 0 299036.9 217531 827961 229992.6 0 0 357395.7 0 476047.1 97883.5 0 77958.8 183765 153228.1 0 652031.5 522472 491161.3 600635.8 88225.2 802199.1 48462 0 1109600.4 205210.6 589199.7 347083.4 1446561.5 891766.8 0 525103.9 0 0 712287.1 620980.7 495968.9 71467 0 328867.6 485873.4 0 158425.7 116644.7 400934.6 554131.2 0 683115.4 0 287753.2 183623.8 645635.5 0 0 0 516380.4 0 199975 0 0 0 394081.7 311967.7 205321.6 1009119.6 759547.2 233935.2 264338.9 576746.8 522597.6 527846.4 0 682961.6 0 0 1559060 221520 453670 0 237414.6 0 0 75011.5 475903 195148.7 0 550726.4 1514453 562142.3 120226.5 0 0 292926.9 245226.5 0 59418.4 335560.8 503614.4 270700.2 368049.8 0 0 733429.8 0 0 0 224536.5 248878 256090 0 1138313.9 713369.9 103909.7 437607.1 739974.8 198063.9 0 152157.9 76253 1544748.8 304617 586453 244850.4 0 0 168233.4 743346.1 295219.5 533224.8 0 0 848074.3 390266.7 95100.6 626918.9 0 39209.6 0 0 0 217829.1 333151.4 234000.8 1375439.1 446206.6 739005.9 720386 331950 341953.2 498795.4 0 0 404114.8 0 373.2232_115.5 - - - - - 373.2232 115.5 4 373.2378_233.2 19063080 20292801.2 21427533.9 23523578.8 15144763 34063247.8 10153529.1 19463997.2 14988101.7 32997588 34027518.4 15145402.6 26719725 13107465 38037964.2 20541506.2 22334434.4 27659787.3 22323440.7 34520779.6 44171581.2 44414154.1 12683300.6 23672692.2 24342913.6 35922910 36413103.1 19092480.2 34764828.7 44519265.7 39760351.4 35915530.8 28773604.8 28403888.5 33850788.9 18760851.2 34906582.6 25148309 14272611.7 38697970 4223863 22282140.8 68324942.8 38622978.6 42291990.2 46346328.2 34188476.9 17210873.7 35568774.9 34562037.5 40196310 29481025.8 34334717.3 34015959.9 53917514.5 23719438 29762808.2 25693045.1 23491768.9 19263808.3 17307130 19460306.9 34801060.9 36731845.5 18042396.6 40943408 39619524.7 18491133.6 27858073.6 35988407.8 18803801 31066476.2 23345949.4 50245406 42519411.5 43671701.5 5626007.5 21234625.5 21419364.8 53709895.1 14870623.8 43100895.4 35124971.2 28579382.8 13111596.4 32591964.7 16506054.2 16361480.3 30203396.8 22609430.5 13891298.8 12317455.6 18105651.2 28948951.1 35965392.5 24301248.3 60322674.3 34356200.7 31513911 31512429.8 31009495.4 32807747.4 33464833.6 22716810.7 22811652.8 19053755.2 40505485.6 31610193.9 26298784.4 26074997 33226774.7 20553941.8 55076491.6 18433674.4 39702654 18711179.8 59366723.8 30649761.8 35422820.8 21274952.1 7559697.6 45567346.9 25548492.6 34581553.7 36827509 62080050.8 32752283.1 20206315.4 24060706.3 18368654.7 12697446.3 29178247.3 41616228.9 30279513.8 15705460.8 16421505.7 31341758.6 13528770.2 18442034.5 22143173.6 31763103.2 31604782.6 9553552.6 12126246.5 44207011.2 44822829.4 33857241 34548429.2 25403265.9 27170196.3 30884530.9 30299847.7 29008869.9 20518271.1 44231169.8 16198120 15673169.6 17328470.6 11843442.5 29369578.9 16059543.3 19321874.1 15262603.7 24680652.3 54137050.1 39923856.4 25170120.3 39174812.6 27594863.3 13967568.7 18673205.1 44596150.2 10591087.7 32346180.3 34020207.7 19353740.8 22317984.9 20420310.8 52305876.6 36567653.6 31613350.2 20224896.3 28255433.8 27183803.5 44574806.1 28591129.7 22599852.3 36329796.7 26435074.4 32284990.3 5395587.7 24730489.8 56576710.5 50236263.4 25003926.4 30949205.4 43980998.2 47322536.8 28932197.9 26521566.2 28913754.8 30771942.3 41689996 29979943.5 31212676.5 37865948.8 24581593.8 23609698.4 20301177.1 15988773.6 14601163.9 17389265.7 77584400.8 16953134.5 20896992.2 21713380.2 43717484 16801122 49797249.6 36684533.5 37061711.7 22639312.2 30366265.5 31691429.6 27144378.3 30612942.9 25117677.1 16866564.6 33166088.6 21682238 19969963.5 28766051.6 66515902 37471424.6 20574547.4 31527420.8 25929556 27470408.3 20138545.4 32733974.3 12553924.6 24528969.2 24360174.6 33140890.4 30877094.5 27772701.9 18758893.1 373.2378_233.2 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M-H;M-H;M-H Multiple NA;NA;NA 373.2378 233.2 2;2;2 373.2595_227.6 58899333.5 1465824.6 12776708 13326292.1 4138690.2 2438248 5366064.3 18372263.8 5300013.1 0 6492940.6 2019790.7 3403250 8122431.4 8740305.6 3609354.2 538857.7 9421172.6 5409958.7 21385972.1 12672692.3 888154.6 5432832.3 7918617.6 7416800.7 16386888.5 14992242.4 3719299 3796416.7 6138801.7 538643.9 20614918.4 6540714.9 11495162.9 14083835.2 6423264.4 8869190.9 9177392.9 3092096.5 5826018.5 4839813.5 1896884.4 8658321.9 10912158.7 0 3903991.3 4708358.3 3189855.4 14808321.2 14321535.9 2497223.3 0 19548022 15797799.1 7364623.6 3241469.1 0 207883.7 4980930.7 2956912.1 9099820.6 16231822.6 4372995.1 17407249.9 11132676.9 7159486 3301845.9 1109977.4 4865628.9 2497265.3 16677624.8 14132489.6 836416.3 0 19618694.6 18747168.5 8766601.1 1209282.4 26598175.4 12295587.1 5476929.3 11227510.3 1407847 7848885.2 0 554342.6 0 1492699.3 5409174.4 39196.6 13575351.9 3366113.4 5157458.6 0 10546302.5 29201565.3 31497147.1 17319163.2 17092812.7 1438494.5 4783192.6 10600172.6 10717707.2 4411120.2 17018458.6 13533605.7 4060487.3 9300509.1 9850471.7 13386651.1 5281657.4 5401467.2 6284682.2 3670516.1 4737473.7 4762213.2 11417876.2 6706703.5 11152312.7 3651394.5 7447621 6671409.9 4214640.4 10688727.3 4663553.8 57315039.2 4295283.3 3981093.1 4174859.9 10834888.2 8471415.7 5218935 3983587.1 5979532.6 7780080.9 6456723.6 4202930.9 3541200.7 3109741.5 10284536.8 3823789.2 5124136.8 6569374.3 3704304.2 4256548.6 47214753 10665738.2 9723016.5 4265141 3023935.8 15117896.3 18942613.1 15817981.1 3832508.7 5165985 2134414.3 304141.8 110466 358105.9 19971892.7 952907.7 2695566 12010865.1 4008007 6338187.3 10329482.9 4137709.1 11968527.7 33412698.5 0 4403886.8 0 2283617.3 15967605.2 20071514.3 2468417.6 14510434.3 21737794.9 6867431.7 0 627402.9 4199617.1 12843968.5 0 13786199.1 0 9571831 0 4513557.2 0 2738370.9 0 26732338.6 12752019.3 7529305.6 884021.2 22229602.1 18576777.6 4673507.2 3178053.9 14677931.4 13637143.4 2940283.8 1782261.4 3716244.2 2026277.1 9656595.1 4215020.4 2169720 2251698.7 1700766.4 2708408.1 1581050.8 3293191.3 22175134.8 2942319.6 1923959.9 1484071.4 5068430.1 2977973.2 3968065.1 8217088.6 11941528.7 13183488.6 1299435.3 32354188.9 9172139.2 18461604.9 5242049.5 20243685.6 2124007.2 12778333.4 3876317.8 4225186.1 1939831.3 4704839.7 3021056.3 40172605 5925037.9 4227758.9 6940933.5 7921503.6 3160131.9 12732223.5 12312199.1 4292718.6 36408329.2 373.2595_227.6 - - - - - 373.2595 227.6 4 373.2755_192.8 0 0 3201370.9 1113319.1 0 0 1722660.6 0 0 0 7707107.7 4241171.8 0 200605.6 7270028.1 4606614.9 0 9358145.8 0 12926320.8 0 0 0 831755.9 0 0 0 0 0 7494759.7 0 0 0 15757925.1 0 0 0 0 0 1380694 0 4099592 10650505.3 0 0 0 4504724.7 0 0 0 1777540.3 1653650.9 0 0 526060.7 123427.2 0 0 2978403.5 5175509.8 0 622617.8 340210.9 236928.9 56311 232729.2 0 475455.7 1701693 0 433273.8 81520.2 0 1461037 1877976.8 219390.1 1499395.3 536664.6 0 584707.9 0 1294983.8 0 1238308.2 0 0 0 0 4239178.5 489489.1 5684839.1 0 2905502.1 500183 7741236.6 25194333.3 0 0 0 683233.6 743582.4 0 544039.7 1252220.9 277017.5 308792.8 455131.1 429803.4 436259.6 355078.1 453715.5 391791.6 0 364368.5 300638.5 392872.2 2513035.5 445816.4 436917.9 357430.3 391881.2 420609.4 356707.6 511309.3 529966.5 36647910.3 452385.9 332273.8 429116.4 363064.4 2418153.5 323199 342797 462117.7 1567636.9 461575.7 385628.7 1175843.5 409775.2 380609 670957.4 285901.6 345778.8 411828.5 433505.1 26058488.3 3989517.7 587175.7 402997.6 1805472.8 10574516.9 0 0 5312029 2885648 0 0 0 0 0 9087911 0 0 0 11242321.2 1775237.4 0 4280489.3 0 0 1395496.1 0 7741682.8 1015908.7 0 0 0 0 0 0 406507.8 0 2034606.9 0 0 0 0 0 0 0 0 0 0 8501078.1 9639008.8 0 0 5363939.2 4612904.8 3198823.2 1028184.8 391247.8 0 0 0 0 9318048.5 11789043.9 5196162.5 0 1971215.9 1977573.5 0 0 0 0 8362561.3 0 0 0 3897881.1 10438200.6 0 611153.1 0 0 1663023.8 0 0 0 0 0 0 0 4430089.3 0 0 0 4893868.1 8726614.9 0 0 0 0 0 1207129.9 0 373.2755_192.8 C03070;C14991;C15345 3-Oxo-5beta-cholanate;3-Oxo-5beta-cholan-24-oate;3beta21-Dihydroxy-4414-trimethyl-5alpha-pregn-8-en-20-one;3beta-(Tetrahydro-2H-pyran-2-yl)oxyandrost-5-en-17beta-ol;Androst-5-ene-3beta17beta-diol 3-tetrahydropyranyl ether M-H;M-H;M-H Multiple NA;NA;NA 373.2755 192.8 3;3;3 373.2958_265.7 0 356368.1 873040.7 609264.3 959358.1 367665.3 1777982.5 1601169.3 661034.5 1026571.6 1265082.1 702075.8 434858.9 579289 1791718.7 589939 1289101.5 571619.6 0 0 0 717797.2 1400766.6 496193 452785.6 1172885.6 50527.7 51926.7 884079.6 1190106.5 743805.6 1328644.6 283027.6 898371.6 1593210.6 385154.2 1474391.3 1072464.9 1012475.4 2300964.7 1295799.5 856599.5 1239037.7 335584.9 1335988.8 410721.5 902430.6 1592274.2 554493.9 348761.6 240029.8 301152.7 661810.8 0 420843.2 670806.1 0 0 1108962.9 647736.5 720342 204385.2 902116.7 585258.6 794455.2 1332751.3 643442.4 908000.2 577107.5 866727.7 389704 2250101.7 634077 0 0 653325.4 2990074.8 1374590.6 0 1217526.2 0 0 0 586203.1 640965.9 911980.2 1120026.8 0 617479.6 805936.5 770886.9 1253729.6 1093969.4 773760 984129.7 0 0 650793.7 0 328946.4 490112.9 699307.1 1081312.5 714287.7 0 1384512.5 748614.2 0 0 0 667332.1 0 0 506507.3 964478.8 619857.8 0 639459.2 587145.4 0 610009.2 703085.9 2667372.3 589860.7 0 0 0 449267.1 2387231.5 0 579017.1 0 0 414579.5 0 519633.8 706180.6 0 2327488.5 0 928811.2 1436659.1 543203.1 693955.3 948691 0 0 0 495436.1 0 1199015 0 294059.1 326031.5 2071126.3 690116 484007 499143.4 595175.7 1191084.5 718233.6 304656.8 396133.3 697322.7 599426.9 2220627.8 1854014.5 897103 966916.3 0 0 0 505763.8 475964.1 0 961016.7 0 1214752.3 1086428 0 0 693759.9 783610.5 0 0 2138793.6 1830642.6 0 600138.4 0 298119.1 0 0 0 0 568223.7 0 0 658718.5 0 474455.1 0 0 0 585020.2 860897.6 0 601798.8 636729.8 0 0 0 0 868930.8 639955.3 0 0 0 854000.8 632411.9 0 2134642.3 0 0 0 2837747.9 630154.3 741574.4 314256.7 0 0 0 689638 1166654.3 0 0 520295.7 0 0 1170924 765461.1 820516.2 0 0 0 0 0 373.2958_265.7 - - - - - 373.2958 265.7 4 373.3144_275.2 8341564.5 5123443.8 8433877.9 7304725.2 8145131.1 2700025.2 4342756.5 7531608.4 4072029.2 3637272.2 9237500.8 3945389.5 3646935 4014702.6 4635167.7 5405399.7 8597792.2 9131548.3 5414807.5 3391659.4 3717896.8 5014572.9 2227305.9 1678627.3 1953952.1 3291110.4 7423108.6 4534074.9 3584807.6 6580151.5 2209579.3 7777120.9 5885382.7 2183348 4407589.3 5909461.5 4470611.4 4747470.9 3082309.6 7632001.6 2993453.4 5593301.6 6594370.2 3102526.1 3993787.2 6018159.3 4004286.2 3148831.3 7092162.6 3159325.6 4468265.3 6288542.7 5683221.2 7197455.7 4990903.1 2429273.6 7091750.8 4171170.9 6339703.4 7328765 3148923.7 7981790.2 5262016.9 4806051.4 6756544.8 6550768.1 8665477.6 6353935.2 7651861.5 3778805.2 7001748.8 6892798.5 1973169.8 5256732 2905875.8 5836540.3 5669589.6 2942330.9 3117776.5 7019855.4 3394997 6726670 2352084.6 3930554.7 3455669.8 2880532.6 4480665.1 6436109.3 5999411.8 1663053.2 3285135.2 3723929.9 4535645.5 2372250.5 5168537.2 4985730.9 2611716.7 4346509.6 1346441.5 1299087.1 2055779 3437553.7 2889899 1390366.8 1997278 2125930.9 3005022.8 3407125.6 4123547.6 3878878.5 5808727.7 2288669.9 7167120 2690728 5330581.1 5011813.3 5146029.5 4732974.6 7336352.2 4209839.6 4486363.7 7064471.8 4101647.7 7458917.3 5810340.7 0 9112169.5 5884856.5 3747603.1 4022607.3 3828310.5 5358959.4 5698978.3 4526566.3 5607128.1 2772720.3 4568893.8 7068786.3 10067211.5 4291249.7 6001529.6 5480205.1 6078154.4 3468272.4 3976372.1 3464861.8 3563618.1 5863774.7 5619906.2 7191009.2 3232041.5 5023584.6 5716342 6154572.6 8588572.4 5712762.6 3194640.5 8616852.3 3690240.7 3754261.9 2805887.9 7293339.1 2983237 6825025.7 3289234 9529453.7 4848566.9 4731894.7 5092348.8 3939778 2822286.1 1971617.3 4799463.5 4033209 3476798 8172016.7 4332778.7 4316139.2 3098633.5 5063389.2 3419471.5 4034310.4 2514929.8 3750583.8 2251778.7 1712616.9 5667170.7 2756027.1 5427435.5 3362735 7693572.1 5455792.4 6467420.7 4108157.5 3327054 5163357.8 6750070.7 8775201.2 5535690.8 3127504.9 5263945.8 7048367.2 11588100.7 6503518.2 6657261.2 2827150.1 4070974.3 3669143.8 6031013.1 5805470.9 2862316.3 6950068.5 5092551.2 6085328 5211387.3 5046394.7 5057441.3 4023233.9 2208051.3 3193841.3 3048905.1 6783394.2 6859988.6 3199124.7 3091597.4 7448910.6 4794390.4 6124589.4 5391835.3 1350762 3643267.4 3210221.6 1717010.8 5227525.9 5584305.5 5689453.4 6855043.4 3466237.1 2101212.5 7079527.8 5690380.9 2801563.3 5022397.4 1986601.1 2866506.1 6771417.3 6911883.4 373.3144_275.2 - - - - - 373.3144 275.2 4 373.846_31.2 1836943.7 1214141.1 2617288.9 0 3132042.5 2051124 2514667.8 2041140.9 1731409.1 3009900.6 1862093.9 2435373 2083815.8 2303119.1 1893748.2 2581923.3 2324775.4 2393944 3055983.1 1765963.5 1786968.2 3620784.3 2737005.7 2136347.8 1891012.7 192568.2 1106472.7 1936532.2 1853749.8 2279758.7 1862324.4 2220999.7 1962395.8 2617651.7 2088603.5 2439029.6 1306800.9 2742527.7 3526190 2192284.3 1521616.7 1570649.2 1636900.4 2031342.8 1965367.6 2716712.1 2254073.4 1193950.1 132444.7 755463.3 0 0 0 0 2657129.3 1815702.1 2337515.8 1944341.2 3070486.7 2628685.9 2949512.3 2757303.4 2337625.2 2751013.7 2534557.3 1645361.8 2344201.2 2812888.8 1488236.9 2201405.8 3515290 2709867.2 2169513.1 2348291.3 0 0 2035581.6 1738026.2 1408051.8 2837047.7 1898290.1 2295078.4 1996522.9 1269900.3 1715463.8 2360546.8 1559971.1 1795801.7 1674318.4 2031745.9 2456420.8 990059.1 2672541.9 2594455.9 1269680.1 1698716.5 1000034.2 65042.7 346141 0 227980.8 0 367241.2 1933262.6 3245568 2595329.2 884819.2 2420862.6 3508670.7 2502443.6 2934761.2 2167126.3 2614268.4 2813542.8 2070722.9 3059940.9 2152511.4 1735809.4 2911854.6 1635336.5 1526732.8 2557104.6 1656878.9 0 2091418.4 1295750.6 1660544.8 1634727.1 1598259.8 2268082 1661252.6 2021913.6 1569123.2 2166612.1 2470983.1 2413834.4 2904530.4 2409150.7 2190799.9 1560949 2404348.7 2133193.9 1962420.3 1846731.1 2621022.9 1215335.3 1065230.4 1065305.8 0 127177.2 956027.5 1649284.3 1732141.4 2330198.4 2305720.3 2352328.7 1483058.8 2123211.1 2317103.9 792430.9 2324335.9 2990808 2112319 1440094 2695464.7 850718.9 1788794.7 2943700.7 1671231.9 3106493.3 2632526.8 2421400 2871280.3 2270829.5 1110457.3 2456149.4 1771725.8 1573836.5 3197755.3 1896893.3 2848491.4 1906327.6 1938132.8 1454893.3 2284710.1 2506072.9 2945199.4 3616891.7 2231024.8 1335835.2 2444641.6 1560530.5 2059423.5 2515831.4 2001781.7 2178842 2023053.2 1660743.3 660837.2 0 1463471.1 596457.8 1277173.3 2549196.2 2240440.9 1623781.6 2226550.1 3100405.4 2618463.7 2241121.8 2501623.3 2283371.7 2722521.3 2589037.8 2218093.3 1422369.7 2018729.9 1918207 1615587.8 3706511 2119084.3 2155918 327185.4 0 2879781.2 1764112.1 1803346.3 3876485.3 2279647.1 1662897 2702781.3 2880885.6 1556613.6 1714946.2 0 1698037.9 1966823.3 2460950.5 2420889.2 1221903.7 2386994.7 1860523.8 1594584.2 652403.6 1354406 1652227.5 2315549.9 373.846_31.2 - - - - - 373.846 31.2 4 373.9477_23.7 2674016.6 2484206 2484972.1 1265349.7 2419887.9 4383584.7 3278495.1 2527505.6 2070326.2 2071900.4 2957100.8 2256806.1 2119732.5 3689019.5 6377957.1 3027473.4 2402362.1 2051378.1 2320282.4 2179007.4 2465667.5 2359812.5 2463517.6 3495406.3 3186199.3 1686449.3 1183203.3 8357463.5 2664696.6 3079182.5 2508220.3 1879301.1 3384819.3 2196971.1 3447612.2 3207863.9 1790512.7 4894284.8 2025526.7 2180047 4700053.2 2214635.2 3261274.8 5514412.9 4329157.3 16819300.3 3099029 9703259 3411903.9 1326260.6 1408304.4 1952162.4 2112731.3 925314.5 1380547.5 11269823.9 2488833.1 1862626.3 3626845.7 4314482.7 2217327.3 3083080.1 5689026.3 3307021.3 2927709 5968385.5 1632590.8 4293013.1 2510918.6 3103811.8 2759551.6 3315271.5 7725963.7 1372673.5 2147610.2 914467.4 1322333.8 4210888.7 10918944.1 2745910 2497312.4 6721986.6 1839070.6 3206524.8 2512858.5 1272253.2 1539283 3249717.4 1992052.9 9604613.1 3220751.9 1733417.5 2054883.3 3803632.5 1823567.1 7336198.3 2640858.8 839072.8 953466.5 1341909.4 1398996.4 2031087.1 690594.4 4763054.7 1620339.1 3597494.1 2674255.2 1227098.1 2046095.5 2694612 2621222.3 2929964.3 4258546.8 3156489.9 2523681.1 3153150.3 1494950.5 2528976.5 4134180.7 3152838.4 12217672.9 2085252 1505326.4 1479033.7 2321516.4 1939692.1 1543072.6 1472532.9 2795238.9 5397600.3 4976585.2 4527757.2 3928034.3 2649010.7 13552354.6 4931595.1 1948326.6 0 2819463 4578595.8 4743666.8 5197583.4 543296 1755518.6 3288154.8 3664322.5 2302205.7 1778164.7 3414837.9 1084550.6 1370760.7 2820258 788069.5 1726661 5210356.6 2144865.5 4658957.5 1829701.5 4207547.7 2978120.1 4258595.8 2704279.2 1622559.9 1424963.3 3642452 3149104.4 7968411.6 5927791.1 2281813.4 2208066.5 3949673.6 11564894.3 1968841.4 797595.1 0 6780711 4677493 6377036.8 2441594.2 1280854.5 6382780.1 1279674.8 2466888.4 11087193.8 1992903.9 2135614.5 2365376.7 1417749.4 2765429.9 2206564.1 2860398 1825264.6 3043699 2804743.2 3309594.9 1589880 1866479.4 5365522.8 502502.6 1136004.6 1321615.3 541748.6 1640821.3 6215631.6 2127032.3 2245421.5 1718469.1 3832490.2 1613484 872764.9 7569530.5 1572496.7 1743800.1 2562998.8 3382413.4 3247889.3 2498473.6 12837593.3 1954934.6 2588439 3962723.3 2478418.8 1451923 1547502.6 2328933.2 2815105.8 6740604.2 3131817.1 8477683.2 3898533.9 2323328.7 4589033.3 3414987.7 4188942.7 1858839.7 5838590.1 3841641.4 1801299.4 1939210.6 2498137.2 2135387.8 2688037.3 10191432.8 0 1407536.3 1046656.9 5033141.9 373.9477_23.7 C18704 Bromuconazole M-H Unique NA 373.9477 23.7 3 374.1123_178.8 0 0 0 0 0 37025.8 25771.9 0 0 0 444035.1 0 0 1201802.8 0 0 0 0 0 0 36879.8 0 31028.9 0 0 0 0 0 0 0 0 45102.9 0 129146.2 36257.8 0 107690.1 0 0 0 0 0 0 45228.3 34447.3 0 0 0 0 0 0 0 0 0 0 0 239901.7 0 0 0 466823 70044.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89757.4 0 0 0 0 0 0 0 45609.4 518868.3 0 0 26396.6 0 83132 0 40699.5 100746 129492.7 0 0 0 0 0 0 0 0 0 139225.9 67557.8 283579.3 348074.9 101258.6 122044.6 0 217242.1 306737.5 69733.8 0 137464.2 0 101922.1 112281.7 265912.8 0 0 0 0 0 0 0 0 86431.3 0 0 0 0 0 0 0 0 236996.1 0 0 70857.4 177106.7 123621.2 165145.1 0 0 0 0 0 0 0 0 0 0 40775.1 94583.5 0 0 0 0 65093 0 0 0 231559 0 0 52513.8 0 58617.2 1437208.7 0 0 0 0 0 0 48396.1 0 100627.1 37795.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70580.5 0 0 0 0 0 1198557.6 0 0 0 63768 69084.6 15840.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103284.5 86594.7 374.1123_178.8 C11797 Tifluadom M-H2O-H Unique NA 374.1123 178.8 4 374.1361_79 0 5983678.4 13117452.5 12624722.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11925319.4 11486537.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14650521.9 15173942.8 7156222.8 5011679 12650383.5 12697756.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14792732.2 14296042.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14169084.7 13736234.1 5481338.4 5130307 13357177.6 13406771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13997723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16483682 16494387.7 6126589.6 5251270.1 12564812.1 14373514.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14506090.7 15174755.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17712845.6 18759693.1 5646209.8 5037559.4 14106413.3 13614998.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16664652.9 16097834.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17810362.9 18619026.8 6460202.1 0 374.1361_79 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 374.1361 79 2;2;2;2;2;2;2 374.2078_224.2 2427656.4 2451314.5 1998391.7 1751248.3 1603441.7 2872811.7 703881.7 401670.6 2675496.8 5126794.2 2103440 1308395 1663327.6 643892.9 2013911.6 1975162.7 1743679 3081860.6 2162993.9 3730109 4720189.1 2413303.8 654252.4 1430390 1698403.1 2316960.8 1493115.4 1594932.4 2832243.2 2567104.5 2337706.8 2611857.2 5402318.9 3233721.5 1256139.5 2802855.8 2535132.2 1875683.2 515775.7 2557225.2 303074.3 1938841.3 6861169.5 3674463 3555514.4 1425508.5 3994390.6 1505011.2 628095.4 1961347.6 1393949.4 1065548.8 1759899.4 1783247.2 1538266.7 1867543.3 4995591.1 4114995.9 897499.7 3506157.5 2172300.7 2879009.8 690678.7 1179703.5 1687788.5 4657783.4 809728.3 1993132.6 3777547.5 3225860.1 1670595.6 4536403.5 2744417.9 0 2344820.1 2157432.1 562214 1634628.7 3885268.2 4236579.8 1415427.1 1497765.1 3110775.1 1136103.9 1322525.2 534837 1350502.7 526839.7 3673810.9 3221368.5 1930368.8 2199340.4 3176287.4 2198433.9 3446124.9 3043515.7 5989561.4 1783764.3 1850397.5 1168399.8 928402.4 1617611.4 1460096.1 875217.1 3469065.2 1752508.1 3642210.4 1836067.7 5656171.6 3519450.7 1167228.3 1786859.3 3561999.4 1143589.3 4958204.7 913498.5 5300514.5 2154677.2 2546507.5 1992160.1 0 4304599.8 3260743.6 1333913.2 4556114.8 4335379.8 3039966 1709256.9 3734531 1608160.4 538476.1 5221515.8 2939398.5 1608735.7 1809662.6 1044326 2241991.2 0 2294839.6 2383178.8 2139496.4 1969204 108267.5 291796.4 2374550.6 2674031.1 1666503.8 1419431.5 1072992.9 1259428.5 1514857.7 1214501.7 1675374.9 683722.5 4516329.6 2685448.4 2996859.6 1555467.3 1884224.7 2502589.5 1039085.2 1466155.7 2868215.2 2576070.7 2025194.5 2853764.8 5615121.9 3679197 1849406.6 1826698.4 2447254.3 1130651.5 1023764 1720035.5 2187261.2 780056.3 5529987.7 1300217.3 5379002.6 2146283.3 2702438.1 1338105.6 1895808.8 3672912.7 3423493 1852374.4 844858.5 1802300.2 388618.5 4078246.4 425251.1 755708.2 2915784.1 5446830.7 4120899.7 1910352.7 2540955.7 1998717.7 932532.3 778963.5 1373173.8 1477972.5 1984584.2 4153196.4 1445498.2 1070972.9 3269899 1666237.4 2296891.8 2347621.5 2683025.5 5208984.8 3048218.2 853826.1 2982335.2 1253964.5 6291934.9 1321132.8 2448600.5 2720571.9 4076756.1 2873428.9 1061294.7 1219957.8 4748068.1 1472753 1150689.5 957932.5 4064687.4 714952.1 4418764.4 2233410.3 1629958.2 3494683.3 0 2881056.4 522748.8 2280599.9 3810932.1 4441851.6 0 2084995.6 1262554.6 1194455.4 1171928.6 832909.2 1277985.5 374.2078_224.2 C16781 Jasmolin II M_[-0] Unique NA 374.2078 224.2 2 374.2224_205.2 0 0 0 0 183028.9 284093.4 289373.4 1397006.7 0 0 0 420562.5 373576.1 0 0 0 265884.7 0 0 4374761.7 5507089.3 0 0 0 0 0 0 328224.4 0 0 578981.2 0 0 1490161.4 393232.5 0 0 0 1212977 0 199363.4 2519190.1 453272.2 371253 431429.4 275084.6 0 396844.7 0 0 193503.4 93123.9 0 0 2203390.9 45256.6 0 99475.1 2211317.1 0 290900.3 117368.4 135111 147149.9 217046.8 0 316250.3 204937.6 38857.3 0 2698083.5 0 30458.9 5413161.6 0 0 142910.8 22155.8 0 0 2419578 1970736.8 0 1382809.8 53208.8 1602506.6 1548581.5 1220580.1 0 0 0 0 115320.7 0 0 1302383.8 4454636.4 0 0 58102.7 0 0 0 423333.2 0 32317.7 0 0 0 0 0 0 0 0 0 328566.6 0 0 0 3028153.3 0 0 0 89827.2 184383.2 0 0 3710323.4 410290.8 0 0 0 0 2308800.9 0 1852053.1 332589.8 33225.6 2209663.6 2391570.3 0 5144 0 0 0 0 0 0 0 737186.1 0 0 87228.2 1038.3 0 0 183944.8 0 1961878.4 0 0 0 270726.5 5593723.8 0 370458.2 0 0 137064.8 1253402.6 2662996.7 0 321317.3 0 0 0 0 0 0 0 0 0 0 275138 1508099 1348747.7 2112369 0 690324.7 20540.4 154428.9 0 4018090.2 0 0 0 0 0 79227.9 0 0 0 2785295 0 313907.4 375927 0 280893.1 0 123445.6 0 0 0 2609208 2501045.3 0 0 1657925 0 0 0 398864.6 0 0 145070.8 0 0 3432411.5 160893 1165302.3 0 0 0 0 0 171155.5 0 0 0 556428.1 0 3497230.2 0 0 0 0 0 374.2224_205.2 C08954;C16956;C18545 alpha-Hederin;Evocarpine;Cyenopyrafen M-2H;M+Cl;M-H2O-H Multiple NA;NA;NA 374.2224 205.2 4;4;4 374.223_133.1 0 0 549603.2 413252.7 239454 220396.2 147647.3 0 162248 0 593634.4 125887.9 165834 0 0 96321.5 150782.3 0 189556.7 0 0 107377.9 0 0 0 452260.9 539590.2 0 98447.4 503546.6 138517.6 0 0 0 90869.8 0 0 0 172727.1 0 141851.7 82904.1 144327 156937.4 202368.2 257089.6 188089.1 159632.6 0 330630.2 290990.2 266389.7 479125.2 368705.5 0 91279 0 0 0 0 103707.1 250990.8 230386.9 32153.9 352763.2 194320.9 287519.6 170331.4 188083.4 0 150332 0 121835.8 0 472226.8 350060 166595.3 189501 0 0 0 0 0 0 179515.4 0 0 0 0 0 0 0 308889.2 0 0 54361.1 95990.4 336205.5 447479.1 68907.1 307900.3 372033.5 304811.7 159967.1 0 422990.3 0 0 0 0 0 0 68609.5 0 0 110974.7 0 0 0 267990.3 0 0 169312 377481.6 215056.9 0 0 0 400331.5 23600.6 0 0 0 286826.6 0 0 161669.4 161008 4432 237704.6 0 148107.7 0 0 0 0 373705.7 381145 202186.7 211299.9 397398.2 235011.9 123436.1 0 0 0 295513.5 179264.2 246134.3 0 0 88665 26845 0 0 145364.5 0 0 386224.6 0 0 0 301793 350935 295789.4 383384 41254.7 0 0 0 0 0 0 221769.7 140322.8 190725.7 0 0 0 0 115422.4 0 0 0 0 0 487353 451968.6 235816.3 0 460763.3 421629.2 0 191474.4 90296.4 0 0 82925.3 0 34205.7 0 0 331733.5 0 265486.8 0 0 207636.7 160880.1 0 0 12019.4 312155.8 0 123319.1 0 0 0 200108.4 489285.6 0 0 0 0 0 399587.5 181892.1 276862.2 78077.1 243222.9 0 0 167249.7 311969.9 0 0 0 374.223_133.1 C08954;C16956;C18545 alpha-Hederin;Evocarpine;Cyenopyrafen M-2H;M+Cl;M-H2O-H Multiple NA;NA;NA 374.223 133.1 4;4;4 374.2365_197 247042.2 0 0 0 0 0 0 0 0 0 0 0 0 89250.6 2300813.9 0 0 0 527983.9 159030 0 0 0 0 110612.8 0 772108.8 281870.9 0 0 0 0 0 22761.4 0 0 0 127432.5 0 0 228605.5 398894.4 0 0 1919718.1 0 0 0 0 0 0 0 0 0 0 0 196812.9 269428.2 0 0 0 89019.3 0 456514.5 0 456616.9 0 0 541605.2 701068.8 0 0 0 649475.4 0 197428.6 0 0 244734 278043 256727.7 0 0 302714.9 292194.5 0 0 210118.7 0 0 0 178789 0 3335750.7 0 0 849371.4 0 0 0 0 232070.9 0 0 0 89778.9 222008.2 226679.1 1239090.2 0 0 183078.3 0 0 0 0 0 0 0 0 342258.3 0 0 0 0 311745.9 0 0 0 0 373005 666396.9 1719932.1 0 0 0 1198294.5 0 0 0 0 355550.1 156286.3 539744.1 0 317016 278410.9 0 0 0 0 86476.8 0 0 0 33044.1 0 0 0 1330062.5 33697.8 0 0 0 0 0 0 1806072.5 0 0 0 1105474 0 0 11828.2 65592.7 0 54782.9 2492200.3 0 0 129390.1 1126281.6 0 0 0 1556933.9 126808.2 0 0 0 83975.7 35621.7 0 0 0 0 78768.4 0 323676.1 749950.4 7191.7 0 0 339676 1917408.1 0 0 213624.3 0 0 0 0 0 0 2458229.1 0 0 0 0 752496.1 0 745315.9 0 0 0 0 0 0 0 0 0 1367200.6 457527.6 0 143470.8 0 0 0 0 0 0 0 5453.6 0 58661.5 0 374.2365_197 C08689 Icaceine M-H Unique NA 374.2365 197 3 374.2422_229.8 5657052.5 11265679.9 6955656.4 11712742.3 2112466.3 9209734.7 0 7303492.1 4968107.8 15825141.5 12457826.4 3962891.2 6709173.2 3310005.1 6854555.3 6063616.7 7081365.7 7007678.4 7105460.3 15324745.6 19055002.8 11468554.1 2295118.8 6351517.8 6260168.2 8263171.8 8577821.6 3976097.2 16289765.6 12480132.5 8904262.1 5811668.7 5662430.9 5965759.1 7017713.4 6715681.3 11523359.4 4221215.1 1940894.8 14026088.9 1103886.7 3556521.6 16388381.5 9540609.5 6870511.9 8212684.3 7266428.7 4284970.9 7514855 7062260.9 7658985.1 6248977.4 12750881.5 10889459.2 13506223.5 6982787 7203880 4647850.2 6418298.1 6051356 5462914 4431139.1 5871959.9 8795837.7 4928691.8 7094789 9821013.1 4964819.7 5519946.1 10489672.2 3792064.5 7753894.1 5761898.6 17615776.2 10606689.4 11917462.3 1711508.2 5368425.6 6545811.6 13108238.2 2921475.5 11621591.4 7087234 7670286.1 3453297.7 8513899.9 4573281.6 4297986 9597265.4 6485966.3 3499988.8 2807210.2 3725007.4 7302577.5 9034576.2 5543288 17988652.5 6394557.8 10798093.5 18936068.4 8460119.7 12296923.8 9998558.4 5708666.6 8662509.9 3522218.5 11265190.1 3762760.1 5079861.8 7831383.8 8364452.3 5291958.3 21326630.7 4579900.6 10789732 4635029.6 18681083.8 8012510.4 5339692.5 5593763.1 2175647.1 13015283.1 6026410.4 9006636.1 9071021 15360843 7069935.5 4928967.3 5549934.5 4511121.4 3130313.4 7252053.3 12723345.8 7726607.6 3673311.4 4366277.8 5571623.3 0 4684720.4 4391409.7 8215709.6 7727091.4 2513501.9 3016859.3 10825456.4 10801463.9 9012872.1 8894725.8 11076201.6 7951110.7 9997290.1 8477328.9 8343824.1 4934812.4 13467137.4 4091658.2 2967261.2 3892042.9 3043447 7811496.6 4505119.4 4084326.1 3580844.3 6900592.8 16867970.5 16830666.6 7546246.6 11207937.1 7221565.5 2858692.9 4097708.5 8225469.6 2300645.5 8741203.6 9190745.1 5003636.5 5927050.2 4228022.2 15056059.8 9972205.3 8252915.8 5471400.9 7622996 7527584.3 8679094.6 7446823.2 6242975.7 9709383.3 6679345.3 8167620.7 437283.9 5943396.6 16509929.6 13980481.7 4840472.4 8487828.4 11762069.2 12079964.8 7955223.3 7785175.6 13954213.2 6500836.9 11227251.9 7567270.7 7903302.2 10504727 6337651.9 5873346.2 4724276.1 3491057.3 3289497.9 4236689.2 23644743.4 3637434.4 4550533.4 5899226 11128345.7 3433849.1 9853002.1 10338813.6 10347445.9 5409332.1 8785190.5 8481474.1 7510452.4 7586814.3 6339441.9 3324348.6 8873455 5951096.3 4786219.2 7603045.1 20156173.4 10030358.7 0 8225857.4 7049786.3 6825942.5 4892858.9 8529527 2744461.5 6929021 5671444.4 8566334.9 9085816 8351258.5 4490733.2 374.2422_229.8 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 374.2422 229.8 2;2;2 374.2446_178.8 3385630.4 5373100.9 8089483 7954428.7 6165378.1 11046431.9 8433719.1 9587388.1 7058062.7 7091135.9 10798026.6 10238299.2 7928961.1 9291048.1 6696841.2 10646569.1 11026268.8 11263432.4 10772426 10788165.3 10439499 8282770.4 10667088.1 7601059.1 10203422.5 5607457 5380533 9957212.3 10575259.9 8636672.1 8845944.1 15941932.8 15244471.4 31156258.7 14714915.4 22729878.5 33433087.9 12779842 6416738.2 10895656.8 7858779.8 8469771.1 7460657.1 14434846.3 10210777.4 13159326.2 15589158.4 10065635.8 7131789.8 7160641.5 26122977.2 7685760.4 2659960.1 2119168.7 6879777.3 8581019.5 34779206.4 6779550.6 9026525.9 10643748.2 11033244.6 20446139.2 7433056 10588800 12722757 7088752.8 8393220.7 11665300.9 9805863.9 10967328.2 8634532.4 7624497.9 10968164.9 11998551.6 4447475.2 4462525.3 9959274.6 7465900.5 23942344.1 7858313.1 8725492 7748885.6 10912081.7 11955309.1 13272970.7 9738403.4 13233156 11131438 16595230.3 10071562.3 15165276.3 10282355.2 14523231.2 13924791.2 12400201.7 18350406.6 26100281.5 5458076.3 5952522.4 6952970.2 10670563.9 5418673.2 5706109.9 8125479.1 8561235.3 7070669.6 15333303.8 8252362.2 12392788.5 32719886.9 14678561 9088302.1 9477199.1 15008272.4 29228609.9 12955810.1 8509090.3 14597432.8 5330545.5 11016713.2 13124788 23429519 11754634.1 9009848.6 10875560 28836907.3 11007570.9 10915678.9 8130611.4 8565145.2 12990032.7 12129039.3 9766753.5 7794957.9 8017872.7 8035680.6 6333908.5 5185628.7 8410926.3 6724165.2 11480082.9 9213450.2 10360008.8 16764663.4 10844479 16031152.2 3064018.1 3252886.5 6180863 6391383.9 4167911 7068689.7 7623764.3 8589666.9 17711546.7 10066456.1 15452015.4 11553795.1 7974719.1 18620872.8 7839949.9 8679032 16383788.8 8082019.4 11034568.3 18725596.5 14506655.3 9543774.2 7462491.9 10699393.6 11443104.9 14601207.4 7825875.6 3604966.8 4737171.5 9189124.7 12334329.1 4728970.4 14212904.5 11675033.2 13227806 38075048.6 16807083.6 9275758.5 13153267.1 8658834.1 10094514.5 10623068.9 7802624.5 11265023.4 7870251.3 8047074.3 10643150.3 7250017.7 7876635.1 8676450.2 5858434.7 5639234.7 30371014.2 10401507.2 7202831.1 6956613.7 10393959.5 10633488.4 6725038.2 8334093.3 10332787 9394754 11568849.7 7691728.6 8459308.3 7470209.4 10957394.7 13939044.2 7040614.4 24808303.8 6704866.6 7523673 9826986.5 9231359.7 8159709.2 9850837.9 4782944.1 4711373.8 10581080.8 27103816.3 25858034.6 10324465.6 7376593.5 7978272.3 7678199.4 9762886 7842047 16620233.1 0 9497938.2 8038137 13116289.2 9503855.7 8673485 12909760 9742138.5 14048296.1 6215122.8 6074232 32572510.7 27204184.1 374.2446_178.8 - - - - - 374.2446 178.8 4 374.2549_134.4 0 160625 0 0 90909.2 565671.1 188712.4 0 0 0 0 121902.2 0 0 0 0 0 0 890350.8 0 0 0 0 0 0 0 0 362093.4 630317.2 0 0 0 426340 0 633418 0 0 0 0 0 0 0 360979.1 0 282849.8 373557.4 0 0 0 0 1121781.4 653249.2 0 0 0 311359.6 0 0 0 0 297480.3 283205.9 0 323234 399784 420731.7 0 0 0 0 0 473660.8 0 0 160063.5 0 128228.6 244153.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1204437.8 1591675.1 0 0 0 0 0 0 0 0 0 0 0 347700.9 0 0 193679.2 0 0 310828.9 0 0 0 0 0 0 0 0 0 0 0 0 503077.8 0 0 0 0 0 0 0 0 0 432584.3 0 0 0 0 0 0 520927.5 999323.9 0 0 0 154664 0 0 121233.2 0 0 0 0 149569.1 0 0 0 1374152.4 0 0 130210.4 0 0 0 134321.5 0 0 0 0 0 396507.2 309909.1 654197.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839544.5 863503.5 0 136882.9 0 0 143966.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208604.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302351.7 0 0 0 0 0 0 954817.7 0 374.2549_134.4 - - - - - 374.2549 134.4 4 374.2629_229.7 10885807.1 1590455.9 2835055.6 3674789.1 427352.2 0 1156783.2 3922627 200541.1 0 1435392.9 272159 739280.8 1560946 1775292 1216040.3 0 1621212.4 786063.4 4682330.1 1700920.7 0 1116415.8 1526279.4 1452913.8 3662310.4 3489310.4 560594.3 0 924238.4 0 4727110.6 1375512.8 1976425.4 4521987 1170801.8 4287162.1 1766599.6 465988.2 833573.4 874924.9 136882.8 1536437.7 2255854 0 538045.1 758650.1 480351.6 3459286.9 3187686.1 348138.4 347540.1 4213487.8 4004526.7 1308485.8 945720.2 0 0 1028434.9 519684.1 1897434.2 3375361.7 771829.7 3504788.6 1951524.9 1221044.1 567069.6 0 840651.4 0 3517739.7 2771954.7 83506.1 0 4171305.8 3971082.4 1896492.8 184473.3 5899702.8 2072103 509178 2238337.9 179851.2 1394328.3 0 0 0 231279.4 853671.9 0 3132569.8 334505.4 979427 0 2018856.8 6091331.6 5737603.9 3841225.9 3500493 256556.3 947649.1 2092668.1 2174103.3 816520 3595568.8 2748103.6 905667.8 1737634.2 2015203.7 2621532.3 1012775.1 986801.9 1019595.4 698783.7 0 908790.2 3039648.9 1116516.7 2135890.5 864576.2 1556516.5 1369495.9 734317.6 2052162 1826690.6 12313064.9 877325.6 0 728366.3 1991028.5 1673150.5 946875.1 0 1144439.5 1514449.7 1167523.9 736539.7 0 1270990.7 1865273.3 0 900313.7 1252822.4 0 867771.4 9475057.2 1812899.1 1855637.5 830642.2 201677.5 2454349.4 4741516.1 3158409.7 451562.3 0 0 54956.1 28360.6 0 3431255.9 0 0 1843477.2 0 0 2627972.1 0 1761656.6 6321399.8 0 230055.1 0 49229.5 2697618.6 3365831.5 190285.5 2651278.2 3634163.1 761507.3 0 0 0 2008150.9 0 1997772.3 0 963025.7 0 592514.8 0 0 0 5218474.5 2161617.6 769767.9 0 3538740.5 3979163.2 91016 390131.4 2548990.2 2292337.1 0 5377.9 384075.1 625914.4 1715742.5 736302.5 0 276228.5 407998 0 0 435979.2 4094329.3 0 0 128136.3 474991 416126.1 0 1421374 2411434.2 2274273.4 385423.8 7322127.8 1682610.6 3886279 604107.7 3821219.2 167823.2 2751019.9 311228.1 0 0 410846.6 0 7096891.4 723883.7 716818.8 1347297.6 1183862.6 1567489.2 1993750.1 2240495 0 7335507.5 374.2629_229.7 C12023 Undecylprodigiosin;2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole M-H2O-H Unique NA 374.2629 229.7 4 374.2778_229.5 0 0 0 0 824123.1 572890.6 845972.4 604239.6 2533597.6 0 730136.4 567101.6 316919 1020841.5 0 896198.5 2914809.3 0 0 0 0 2441316.2 915280.2 262005.7 4587707.5 360108.6 511811.5 729297.7 1052466.1 636787.2 1148787.8 0 0 464385.2 1248842 0 710682.7 0 2606482.7 0 1226436.4 939115.2 637694.5 2213330.1 2595825.2 1202004.8 1385427.1 1129482.1 0 823219 401942 233645.9 0 0 1161144.9 2276631.2 733889.3 0 836137.6 586948.1 0 1207000.1 1964584.4 1006066.7 0 3053761.4 797496.2 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55479886.9 54790162.6 105590931.4 94942860.3 100532899 89040148.3 88041081 101301607.3 103272761.7 109522825.7 102678095.6 99547638.1 97495803.7 98281302 103867523.3 103730330.7 100130625.5 99778693.5 112393391.9 106237797.1 104328136.4 94935223.7 52501765.3 50949855.7 98215728.2 98166370.2 94944435.2 99840059.8 106881517.5 98939816.3 105494124.7 79024138.2 111465741.3 109975390.7 17001410.4 110863611.8 103167716.9 97802179.1 105123056.4 109202297.8 99940119.9 101958079.2 104507007.3 59908430.3 61638313.4 39401866.8 105646129 374.9066_30.6 - - - - - 374.9066 30.6 4 374.9727_41.7 0 0 0 0 542523.1 0 0 0 0 876331.4 0 0 0 0 0 0 0 0 0 0 0 0 357078.7 0 236950.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1099965 464765.5 0 0 0 0 0 0 221992.1 0 0 0 409730.7 432499.5 441490 407219 595111.6 0 0 421789 0 0 596214.8 0 806620.4 546493.4 0 0 0 0 0 0 0 561536.5 0 0 1919699.6 0 442748.2 413199 0 377203.4 299870.2 0 0 0 0 0 0 0 0 1412197.2 0 506565 0 0 0 899680.7 0 238867.7 0 483191.3 434268.1 518901.6 0 0 0 0 0 0 0 0 0 416462.3 0 445665 0 0 0 0 0 674153.5 311843 0 554404.5 368774 685885.1 652372.5 398632.8 0 0 133915.9 0 0 0 0 0 0 0 657068.3 1226818.8 404969.2 349196.7 605926.4 0 542410.3 0 0 258151.2 0 0 0 0 295776.1 0 0 523647.7 693363.3 1189558.7 0 0 0 0 0 0 157679.7 0 412302.8 0 0 686530.6 0 0 0 0 0 0 0 0 0 754883.8 0 0 189700.2 0 0 0 0 0 995277.9 0 0 0 0 0 0 0 0 0 241647.1 0 252562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173505.4 0 0 0 0 0 0 0 374.9727_41.7 - - - - - 374.9727 41.7 4 374.9851_230.4 0 395792.6 390100.5 446000 510163.8 609581.8 634221.1 0 426325.3 0 223570.4 0 0 0 0 0 775381.1 701936.5 227151 0 0 886.9 810927.9 0 709121.6 400309.5 533238.1 385048.1 330279.4 0 571249.9 438348.5 255155.9 154737.6 833289.1 327072.1 0 318146.2 794120.1 0 744676.4 192611.5 0 0 0 409329.2 0 616925.3 236227.9 443884.8 311256.5 440511.9 452669 262322.4 331529.4 331315 0 0 0 388649.9 0 0 427970.5 0 0 0 421096.6 439752.9 0 0 0 0 629089.6 0 376638.4 447891.6 804924.1 0 0 0 0 0 0 0 0 555947.4 0 296517.8 0 0 0 0 597835.9 0 0 0 0 309576.1 281114.9 397400 310982 296912.9 490013.1 0 0 0 0 0 0 0 0 515971 0 249728.1 0 177223.7 0 237177.5 0 654846.7 517723.4 0 0 656734.1 0 0 0 585912.6 0 0 492031.4 0 0 0 439343.2 230279.5 0 398048.1 161166.7 0 253201.8 0 0 0 0 0 0 0 1073084 0 0 0 254617.2 0 0 241158.3 339570.4 0 0 0 625767.2 215283.7 0 0 0 0 0 0 0 0 0 249363.9 395490.6 0 0 893780.8 0 0 0 367091.7 409413.3 273315.5 0 0 178868.3 684288.5 0 0 0 0 315536.5 0 0 0 0 0 0 1415437.2 0 264879.6 341012.2 0 0 335411.5 326647.3 0 0 0 248869.6 0 0 695639.3 0 215566.2 0 357285 0 0 0 0 0 0 1443072.1 0 0 0 0 0 0 504709.4 0 0 0 269269.2 368020.4 0 0 0 0 0 391010.1 0 0 0 932683.3 0 0 374.9851_230.4 - - - - - 374.9851 230.4 4 375.0358_30.1 0 21972390.4 14393247.3 15542224.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14097803.1 14703748.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12634256.1 10644545.6 29578759.9 36442169.6 39288531.6 35983823.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21471715.2 34857289.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16146905.7 16683232.5 17621174.5 25903717.2 15381246.1 16961447.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15447497.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16613939.6 26422805.5 44367074.1 19032930.4 16078880.5 9007887.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28403522.2 9860351.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15255746.5 15864449.1 28622491.6 31637823.9 24691784.6 17331061.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30895057.6 24056304.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5184817.1 5489243.6 7977755.6 0 375.0358_30.1 C01268;C02927;C17399 5-Amino-6-(5-phosphoribosylamino)uracil;5-Amino-6-(ribosylamino)-24-(1H3H)-pyrimidinedione 5-phosphate;5-Amino-6-(5-phosphoribosylamino)uracil;2-Caffeoylisocitrate;(E)-Caffeoylisocitrate;Epithienamycin F M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA 375.0358 30.1 4;4;4 375.1203_77.7 0 10147820.4 49726518 50732718.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39552959.2 49349350.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29095207.6 31495254.9 21708114.1 24340921.6 63278010.7 59289605.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50407064.7 51686369.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36237690.5 34320790.6 18000346.9 16640891.1 46099158.7 43597713.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36141562.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51272742.9 53813558 18972757.3 26545781.9 44407677.7 26794695.6 0 0 0 0 0 0 0 0 0 0 0 0 14171452.1 0 0 0 13432253 0 0 0 0 43851182 30448703.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49059029.9 53536086.1 26355480.2 16580205.1 46145896.3 41926919.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44063789.9 46032456.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31206761.2 32513564.3 12233850.4 0 375.1203_77.7 C07593;C10076;C10206;C10417;C10574;C16417;C17499;C17971;C18922 Rotenone;Macluraxanthone;3-Hydroxyblancoxanthone;Cristacarpin;Deguelin;Futoquinol;Xanthohumol;Notopterol;Fortimicin FU-10;Dinocton 6 M-H2O-H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl;M+Na-2H Multiple InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;NA;InChIKey=ZHPYEBFYLDGZKF-UHFFFAOYNA-N;NA;NA;InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N;NA;NA;NA 375.1203 77.7 4;4;4;4;4;4;4;4;4 375.1283_79.3 0 4497013.2 6830875.5 8601010.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7289482.6 7132090.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11961673.1 11427038.5 5448989.4 3482129.9 8080966.9 8330724.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10011630.4 10734671.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10739013.9 9633835.2 3608504.5 3443527.9 10284112.3 9507281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9333684.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10999004.3 10861341.2 4121417.6 3408727 9449744.1 9604236.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9590128.2 10664745.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13357744.1 12882960 3600669.6 3328346 9400370.3 7750462.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12653528.3 12132668.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13054154.8 12675114.2 4636638.5 0 375.1283_79.3 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 375.1283 79.3 2;2;2;2;2;2;2 375.1412_249.1 11872754.2 33448475.3 30071827.2 24911706.4 31275486 31446319.7 28184736 32796493.1 37346527.6 34548079.8 26866019.3 33148750.7 33045931 34635356 34926787.6 36174497.3 33257728.3 33482182 36020464.7 35257365.4 35878670 38666096 36052077 33298840.4 42909811.4 32424079.9 30946295.5 40895215.3 42773333.4 29371289.9 41845386.8 31979353.1 32234249.9 35903924.3 58004622.5 35131192 39202824.9 42072376.3 37776640 30378099.1 42217599.3 37007795.3 38048565.9 35554276.3 35513213.9 46296216.7 36442142.1 33823022.7 26658703.3 29288977.2 32435602.2 29973697.2 28782897.1 27241310.7 42651591 37006688.1 24715544.8 26270742.3 45542889.3 37583332.4 35883556.1 44131423.4 36576063.1 43387182.2 34129982.3 44769801.2 32974907.8 37753868.5 36606120.5 40195732.9 44152461.4 35607981.6 36992686.8 42717718.7 27779573.8 24486361.1 33945074.2 41537006 42158654.3 34346988.6 37247867.3 32531680.1 43870760 29126154.2 30058184.9 30292989.7 28746556.2 30291498.2 46712963.2 32503924.2 38091436.8 28080315.5 33228982.8 41281065.7 36671293.4 30400993.2 40546790.2 24754933 26508851.4 23542996.9 31869437.4 25502403.6 27535699.4 40525115 33148517.9 34054887.6 35886997.3 35078148.9 31221433.4 38426009.1 39345741.7 36515417.5 33067586.7 36629163.5 33522759.5 32551187.7 36021351.8 35862312.5 36826502.2 23338872.7 41253503.3 32203000.1 30720117.8 28459678.7 31596155.5 32113053.9 30861383.1 37269445.9 38035175.8 32452136.9 33112210.1 32555077.8 30176442 33656539.3 35907551.1 60888614.8 39964067.5 10089945.6 34658223.9 33157616.8 36796596.4 36983310.8 42538295.2 39884800.5 45569095.5 32803498 34075183.8 35578303.5 31887633 28066327.5 24789869.1 27096332 43793249.9 42642132.3 62080186.3 43823658.6 43816730.7 36886660.6 40000311.9 39885943.2 35668700.5 37991319.5 37342280.7 29369540.7 38080488.2 36669345.9 37924672.7 38540741.1 35094393 33430751.5 32822383.3 31262568 35582620.7 24420755.3 32671236 34765655.9 30465202.6 36398503.7 33140725.4 32054663.5 34808227.3 35057692.2 33128163.3 36834800.6 34062800.7 38091350.7 38115585.4 33127495 31629315.4 22453422 32746892.9 41764493.2 23027538.9 28409796.4 33724410.2 37853121.6 36633135.1 37733526.5 21565144.9 31384235.8 31000139.5 21896336.7 33185831.2 35755122.7 38039362.6 33141537.6 30998400.6 37828992.5 37511391.4 44503276.9 45838897.5 36161009.2 34544230 35716127.7 33969919.9 35018643.5 19642249.6 39765515.8 40432392.4 27171549.8 29452773.5 26361044.2 26997586.4 31006621.3 31149777.8 34539577.3 38509162.9 36102882.1 41964688.6 37399132 38672725.9 36652712.3 37979431.9 36443818.4 16716826.9 33087042.7 46995921.9 37347350 35342412.2 33558078.4 43903025.1 38908911.2 41155165 25007059.1 30240669.2 30559936.2 35999942 375.1412_249.1 C08747;C09202;C09434;C09448 Ailanthone;Tripdiolide;Triptodiolide;Euparotin;Eupatundin M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 375.1412 249.1 2;2;2;2 375.1817_121.5 0 454658.4 534234.4 0 0 249129.7 0 0 0 0 515217.4 0 156635.5 0 152981.8 0 140440.4 0 626061.1 111732.3 0 0 0 1058556.9 121144.5 589853.5 0 516660.1 228282.5 545806 0 239814.9 242241.2 267301.4 0 135444.6 1293909.1 225539.7 163314.1 474240.3 552656.3 747424.4 707984.5 0 539754.7 424567.3 0 0 435169.9 387675.4 556521.5 267408.1 385700.1 411114.1 0 0 0 0 0 213783.1 0 0 0 0 24071.1 0 200494.1 0 0 0 262684.9 0 231711.3 0 450956.8 418091.7 352753 0 0 0 1152956.6 0 0 0 0 534162.4 0 0 0 0 0 895223.9 0 228816 0 611777.6 968146.2 382201.8 356077.8 362683.3 174151 291328.6 319084.5 369682 0 0 0 0 0 0 1057066.8 0 1482645.1 0 365573.8 0 894590.9 411163.7 0 0 0 734084.1 0 305358.8 522800.4 538360.1 0 162354.7 0 132123.9 513308.2 0 877911 440279.9 485382.4 355188.8 0 0 0 435434.3 253700.8 467024.9 0 469715 307115.2 524655.4 228193 349004.3 252914.9 426013.2 386572.1 331373.3 256878.1 410577.8 0 0 94989.4 111521.5 197608 247122.5 636445.2 14177.5 246913.3 0 1019100.2 0 0 325860.5 305627.4 0 119388.1 755534 479250.3 310527.6 313851.8 228840.2 0 0 726700.9 0 0 261466.2 0 370578.6 787461.2 0 1187818.7 682180.1 546805.7 0 0 0 0 617854.8 1038916.8 0 356959.1 468866 284865 274870 470565.5 416270.8 0 155270.7 0 562235 690454.3 444120 707152.8 536427.8 744081 593384.2 0 246956.9 0 0 0 362375.8 0 0 0 0 570927.3 426381.5 309237.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 687020.6 0 856634.7 0 341242.4 428131.3 257668.4 0 375.1817_121.5 C09714;C17050 Rhipocephalin;Picrasin B;Nigakilactone I M-H;M-H Multiple NA;NA 375.1817 121.5 3;3 375.2017_225.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356434 451758.2 0 0 0 0 0 0 353791.5 0 0 475476.5 0 0 0 0 537113.7 1141115.4 1287735.2 0 636835.2 574071.6 0 0 0 0 0 0 710590.2 708498.3 0 0 0 0 728160.6 0 0 461570.6 429549.1 0 0 417015.9 0 0 1288801.8 0 0 0 0 0 0 0 0 0 0 526151.7 0 0 0 401342.3 956455.3 0 0 0 750391.4 842506.4 0 599396.7 1266343.7 0 0 0 0 0 0 0 482039.3 0 0 0 0 1022289.2 388953.2 361672.3 0 665308.6 290795.2 398686.4 0 0 0 0 707339.8 1055343 0 0 0 1197502.5 405347.9 1023092 0 919653.3 0 0 0 0 431680 0 344696.8 0 1325754 0 0 0 0 0 0 1079974.6 0 0 0 0 138266.9 0 1198164.6 0 0 743934.9 0 459983.1 906086 663323.8 0 0 0 0 0 631000.4 0 508985.3 0 0 0 0 0 0 1088416.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879529.7 0 1470044.6 653608.9 464633 0 455331.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260461.5 0 0 0 0 0 627526.7 0 0 691134.5 0 0 318714.2 0 906824.5 0 0 523604.6 0 1196909.7 0 0 1364675.5 0 0 0 0 0 372645.1 0 0 0 0 0 0 0 0 547331.8 0 0 0 0 0 0 0 0 0 0 0 0 375.2017_225.5 C14973 17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate;S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate M-H Unique NA 375.2017 225.5 3 375.2208_240.2 179785806.6 120398582.3 122000896.4 107325870.1 113112520.1 109321105.1 71927293.3 76630226 110516689.2 179334722.1 121300493.7 96909292.9 105488843.2 68436911.1 94219476.4 107465402.5 115090510 120233713.9 122266141.2 166064650.3 207798336.9 128197111.4 60368049.7 101697854.8 121471756.7 101642913.9 94350009.9 110036600.8 142037600.9 130767392.2 152792821.1 103868135.4 166708398.2 183109363.7 81806972 125237115.6 149656839.8 122097029.6 51484707.2 156911157.9 23040256.2 147942943.4 202800634.6 150377851.1 165782778.7 86243792.7 164657885.9 95482753.5 110714549.8 114844301.6 104171866.1 61286798.8 78393925.6 78644425.1 102850030.7 91755807.4 156543544.3 149380952.8 92125682.4 101962314.4 100381594.2 129418279.5 74763230.5 71184796 88476677.3 164431558.1 38228669.7 86655319.6 154196333.8 185922110.5 128037501.3 163956878 98763857 163001774.6 119345579.1 117864505.7 50981276.5 109878871.9 170240717.3 199174662.8 131015351.5 138223105.1 151245892 116304188.8 113956677.8 43319833.9 148158959.9 77514817.6 127485174.7 178359900.4 74703068.3 125810020.1 122369526.3 129633371.4 176399781.7 155681045.1 224678535.4 130183253.2 136572070.7 105057486.3 82923596.4 106780625.5 101555699 68738842.4 198926632.9 137418267.8 146769793.3 114278157.7 199945780.8 165903481.3 89657919.6 102436719.3 150716207.6 120872181.8 201197338.7 80011496.6 166080403.5 124077485.1 139277127.5 160899363.3 32432649.5 148380717.9 143185138.2 115599259.8 166836083.3 183001543.1 110749188.2 111997607.1 151137461.5 120435853.4 73090650.4 214529016.2 156198062.3 134017016.6 117543653.9 99361687 129605019.5 51438440.1 155777045.9 194008362.5 89554400.1 132281945.8 41289689.6 47974944.2 130474912.8 138363524.4 123388421.4 125278906.2 97133979.8 78061413.9 107909762.3 116161210.7 75582719 52855539 108106040.4 73741679.2 144525652 108992593.5 101987355.6 132539544.1 87669638.4 82772542.4 122132707.8 196097356.4 122551254.5 160409587.7 177057023.7 177401903.8 93924591.2 108873922.2 155143374.2 81018061.2 83933639.6 123310003.6 125584824.6 81802221.9 205559283.9 82502877.9 218562140.3 114364196.9 120878642.9 71226484.3 121771723.9 198854946 195146207 127901904.5 109913416.4 116671841.3 80957910.5 160948413.3 33904557.5 107399562.6 177557908.4 204225616.4 186936451 79042386.2 140323926.9 144305296.6 84325157.5 70673055.2 93788386 97162413.8 155577576.2 156009281.8 81904819.5 100242771.6 142190080.9 103614836.2 88553186.5 130353083 130238764.2 182407770.7 154109463 78595747.2 159013653.4 124321202.6 261310483.1 145133876.3 120442469.3 122224380.8 201926822.7 151037597.8 105540457.5 106475347.6 173759503 123344883.9 117022394.2 95193571.3 167127703.9 99408160.5 205775993.9 144798091.1 103863655.5 139738158.1 28209981.9 155650329.9 30745971.8 135054982.8 158435468 170269874.4 29551671.7 156034840.5 98489394.6 108057320.4 105965747.7 91707559.5 88013056.1 375.2208_240.2 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M-H;M-H Multiple NA;NA 375.2208 240.2 2;2 375.2305_188.2 0 0 556479.6 0 649807.6 0 0 0 157286.1 0 0 137051.5 0 142499.6 256366.1 0 163791.7 0 0 0 0 0 0 0 372943.1 0 0 321524.8 0 345218 0 153464.6 160164.7 164441 0 0 131850.5 0 543187.5 0 139348.5 315273.8 0 126145.1 420510.5 1189799.3 138973.6 0 831089.8 0 366429.2 0 264698.5 0 0 0 130681.2 0 0 403605.1 0 0 0 117015.7 0 0 0 501789.9 0 0 23822.3 664284.3 162664.3 518981 233640.2 687725.9 161224 261950 411308.6 588242.7 528394.2 0 131823.9 117737.6 54197.6 376872 0 0 391582.7 525755.9 112376.1 0 0 0 246527.1 0 585443.1 0 113645.4 264836.7 274982.6 0 0 0 0 0 218503.5 585644.2 0 0 0 0 0 0 0 254209.6 0 0 0 0 528742 249259.1 249230 0 372383.4 0 0 0 42282.7 1092565.1 0 0 0 0 0 51255.8 0 0 0 0 172551.5 283790 0 0 0 0 515701.4 0 180187.9 0 0 0 389383.1 0 0 0 58051.5 0 0 0 446143.3 81127.2 0 0 0 0 0 0 0 0 0 0 0 0 165174.5 0 583043.4 0 342803.2 171808.4 221965.5 259413 103395.6 0 0 0 0 0 892085.3 0 306502.2 154638.5 288060.2 0 868318.6 0 0 158685.2 369033.9 0 0 144069.9 0 230667.3 0 267849.9 134645.3 83529.5 197428.5 0 550884.2 0 0 0 0 0 0 241099 0 1172794.5 0 560319.4 405548.6 290443.1 0 219985.4 0 0 0 0 0 175287.4 428160.7 0 0 0 0 0 480619.4 0 0 0 81325.5 0 0 0 0 375.2305_188.2 C16921 Bufadienolide M+Na-2H Unique NA 375.2305 188.2 4 375.248_240.1 108970473.2 17400574.5 27458160.8 29713775.9 19673638.3 29494404.2 0 22789644.1 25353834.7 72158113.2 35260366.9 17519307.7 21348162 13282444.4 23953921.5 38301741.9 43333027.8 36187497.6 35870555.5 35068320.1 79671583.3 35455294.2 0 34797946.4 34177025.1 37071910.3 31677407.9 21223098.4 27330737.1 36960585.9 49590612.7 38500253.6 37692063.7 65330278.3 21266587.6 36638301.1 55232864 34709188.9 10091910.5 36353313.3 0 32479706 56928010.4 39092492.9 46039361.6 12141006 45916327.8 11237805.7 22624593.2 22396168 22046759.3 22252435.8 30670644.1 29817089.9 34302500.1 14457825.1 48815972 38929108.5 28978002.3 17937864.9 36721264.5 30980795.6 25188593.9 15653381.1 27984110.3 56377873.7 3801555.8 66885288.3 38450678.9 40426573.3 28010768 39815932.3 46452129.5 42516984.8 36320491.2 26744069.2 0 20186756.3 92419801.7 49476382.8 18312140.4 71149887.1 34069791.6 34395757.6 7544522.4 3230053.2 20365789.6 10818711.5 18005121.3 33196272.2 5322571.1 11044524.8 45760945.4 16708786.1 92756726.8 37791878.1 65008131.3 27079988.9 26618834.1 22147206 24795037.2 30140244 30141182.7 22167024.8 92177195.5 33264795.4 36990740.5 35164649.2 38374941.5 35829009.2 22565937.6 24563814.9 37564028.4 21339537 41995804.1 16181841.5 47019092.5 34322512.1 32733861.4 22987810.7 8975832.8 43533525.5 28273928.9 27277628 29317182.3 46038391.3 19487136.3 23845949.3 31299066.9 24613429.1 12180145 33543988.5 41600756.6 27832902.8 15194027.6 18935584 30367627.7 16722995.4 32655326 144277243.7 28567780.1 26217984.7 11413015.7 13107797.9 34909218.8 70609037.6 28213516.7 28477695.8 22756552.7 27428574.1 31463145.5 31346999.6 20813134.2 19329053.7 27653561.4 16201692.1 23446442.8 26666902 19246973.9 35303530.8 26158110 29023200.2 21397197 167221439.2 40740792.4 51592539.5 32468970.3 40224020 24344868.8 19393588.3 33575239.8 19380641.5 19416441.7 32641035 34254285.3 16342859 35546484 27510297.7 46019539.8 32616811.5 28461150.6 21157404.6 19589810.2 36091606.5 42044583.3 27347770.2 34571887.7 24521198.7 26161868.4 40533677.7 14771925.1 23072669 34522993.6 41805549.8 41448679.5 23615853.2 37160599.5 35853958.3 28415369.5 17199015.5 34518877.5 33112070.5 49353339.3 31487057.9 21829283.7 37048111.3 44519681 29415191 29567022.6 13253923.9 21489654.4 27896391 49085732 19776542 31091446 23012540.7 88606121.2 18466404.5 44878995.9 31367686.3 53746167.2 38974181.6 33305176.2 29867639.9 38037592 59429343.6 33878572.5 17465054.7 31947114.9 18552844.7 31414147.2 36979854 53046167 46802611.5 0 33862405.9 0 60388009.7 35039890 30038101.2 0 47878198.6 40158260.5 34742943.2 25524639.2 15180048 1334046.5 375.248_240.1 C01924;C03884 Homoarginine;L-Homoarginine;N(omega)-Methyl-L-arginine;N(G)-Monomethyl-L-arginine 2M-H;2M-H Multiple InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N;InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N 375.248 240.1 4;4 375.2751_249.4 3617404982 4430670370 3762086765 3559565750 4131156433 5574558676 3902963997 4458917441 5460541967 4718115932 3926691924 4477593044 5455060708 4745855190 4589906607 5274403877 4414112124 4209046634 5349142690 5369925841 4622253528 5396601445 5110418724 5164818357 6120522026 4702609078 4493653291 6124125618 6044210337 4871628413 6243031185 4644655959 4650602279 4830625674 4735395150 4763198397 5913109975 6614003324 5847431319 4635735902 6195688114 5254062915 5703727606 4947104392 5213899406 6234184550 4749825931 4639643277 4826322073 4481992712 4210792335 4660293885 4080951137 3871157173 6144128918 5488983844 5865501222 5547437437 6262051705 5166184109 5254316726 5969435507 4974542411 5789973120 4510811077 6030380897 4394827876 5156609238 5010169334 5393763387 5392504810 4776984879 5179769904 4914414695 4142249186 4090986974 4854395553 5357558555 5165926662 5643062626 6021842593 4638269634 5923012904 4347407723 3956111069 4077757856 4439674497 4224144396 6692902763 4615832467 5861133507 5048266493 4703555387 5531384681 5157105902 4427106178 5452283629 3428021042 3650794928 3431434204 4470023524 4160361295 4041402289 5323308165 4937481690 4815329193 4978230682 4910048400 4799653667 5158267442 5219418474 4953784015 4802341626 5007595954 4724215240 4670293171 5148747058 5077206649 5061018039 4860902939 5603024748 4929294964 4667461896 4365544668 4823086519 4861357132 4583137460 5383350173 5605176514 4973380790 4916462951 4707825707 4703457609 5036958466 5360241655 7864309769 5661055106 2301475864 5108058987 4687179160 5310044911 5084209030 5625346842 5454407868 5802749663 4958001143 4891121551 4894102421 4509040619 3321342145 2795743019 3479756078 6424695145 6194101005 5816300931 6046625238 5985090502 5315161113 5776289947 5442831980 5261507336 5119884386 5247684155 5617124358 5468171153 5038220028 5360025740 5357685627 5049043239 5115077507 4915240597 4511401925 5025075336 3849367891 4462974889 5183768927 4805774204 5015858809 4833335072 4869870417 4690994316 5082304828 4966353993 5116756565 4958859778 5416036873 5974879295 4828361623 4427276896 4522481475 4897773892 6001071194 4346883432 4450685381 5668421015 4872546830 5729290364 3433201083 3181758013 5158742611 4176908304 4296991540 5277837189 5128556089 5264424286 5536816707 5105360275 5589451680 5231178279 5764871218 5754250949 5107535878 4790281498 5977524088 5077557436 5128938253 4363958480 5015701431 5442002634 5219658902 4750021309 4429922780 4324712612 4152023888 4843912820 4751947004 4969515036 4856859575 5390515725 5105029704 5191935201 5278003505 5103661943 4691970354 1404602191 4286674618 6270454033 5414740299 4959835339 4922626649 5834735176 5332149678 5580180514 3466298684 3628348826 4610292215 5038170324 375.2751_249.4 - - - - - 375.2751 249.4 4 375.2935_281.1 10126896.8 12101139.4 10864318 6646189.4 8723699.2 10437149.6 9595817.2 11966093.1 9296664.5 6910394.2 10491248.8 11958659.1 10682971.6 5682093.1 6056173.9 8429765 7561406.7 11889109.4 11319951 7043601.9 8552257.3 9389582.5 8774438.4 5013580.8 5987911.2 7912346.6 8885081.9 9038099.3 6036628.9 10631551.5 11535457.6 4997213.6 9214893.2 9970230.8 11722807.3 4490452.6 12720018.4 7128396.3 6928585.7 5149368.6 5462216.6 7173689.6 4342528.8 7636691.9 6788525.4 5783723.1 10830954.1 11138209.2 10849536.9 6902677.8 8090818.1 12345534.2 9484932.3 6945020.4 6297902.9 9061802.9 7054162.6 10259390.9 9226466.5 4640382.1 6319352.9 9195321 10315083.1 6659558.8 10916359.3 7937674.1 1197352.1 12860288.5 11898722.6 6224275.5 12106592.7 6279849.4 8157363.4 6638098.8 5488110.6 10599763.3 6682151.9 5621950 8974731.5 8151272.9 12269814.3 10370784.9 7761339.1 12259612.9 7921032.5 7768182.4 10737851.3 8132764.1 9206538.2 11030969.6 6274427 10800376.4 5737959.1 8636507.3 7717131.1 9376624.2 5860216.1 9341507.7 7840637.8 9187560.4 10964129.2 7018318.5 9138825.1 8036097.4 7812265 5739926.3 9035060.5 10047508.6 6588561 6185563.2 10963160.1 7788201.6 9091322.3 6163294.2 7997578.6 10828118.3 5500198.8 6977196.8 6405081.5 7376555.4 4981152.6 8732888.8 8721133.4 7280788.3 6997288.5 8862740 12980447.6 9187606.7 9614228.3 9854263.6 6271693.4 8135858.4 8165573 7641470.3 5882030.4 9950504.5 7066108.3 16055482.5 4766204.2 6980098.8 9080042.5 9185257.3 7485612.5 9063198.3 9572749.1 7909040.6 8554608.5 8239834.7 9961234.3 8977067.7 13926862.1 11720374.3 9668450 8427448.9 15864130.5 6660791.2 5097766.8 4448480.4 8663948 9785822.3 9045443 8029445.3 7990931.3 8451045 8945786.6 13823709 6991322.4 7273633.5 6260324.1 8685997.8 8339430.5 7632107.2 9037299.8 10101592.8 9137973.7 7587886.9 6547512.7 9288967.8 10013263.1 7611326.5 7560921.1 7243233.8 9634573.9 7975717.5 9206935.4 8148449.9 7393550 8552309.5 8702424.3 4755896.1 10466440 8605065.7 7007155.1 0 8076368 5297174.8 3443069.5 13177521.4 6844249.5 8939852.2 6366677.6 9272117 8576859.5 7398932.4 9870271.2 9529457.3 10098020.8 9587086.5 9488167.1 9594334.7 10654514.1 10102246.3 10123206.5 9643506.9 7906108.1 3209238.4 8877831.4 8059340.4 10740090.2 8515387.7 7722125.5 7840044.6 9205601.6 10223221.8 7734156.5 9210211.6 9337792.4 8418893.2 1705556.5 9094314.3 7084103.3 9345357 9262779.9 5747159 17461285.7 10406599.8 8405993.1 5551506.6 10157020.7 8058492.1 6390537.1 7685282.7 6257338.2 8139509.6 5058719.8 7577920.7 8124574.9 375.2935_281.1 C03990;C17658 Lithocholic acid;Lithocholate;3alpha-Hydroxy-5beta-cholanate;3alpha-Hydroxy-5beta-cholanic acid;Isolithocholate;Isolithocholic acid;beta-Lithocholic acid;beta-Lithocholanic acid;3-Epilithocholic acid;3beta-Hydroxy-5beta-cholan-24-oic acid;3beta-Hydroxy-5beta-cholan-24-oic acid M-H;M-H Multiple InChIKey=SMEROWZSTRWXGI-YPLGJCPNSA-N;InChIKey=SMEROWZSTRWXGI-WFVDQZAMSA-N 375.2935 281.1 3;3 375.3211_248.5 0 0 0 0 0 0 0 7451390.4 0 7593333.9 0 8373323.2 0 10596107.4 0 9457520.6 3626855.6 0 0 0 0 0 24169580.9 6738214 0 0 0 0 7958846.1 0 0 22407745.6 0 0 0 3495744.6 9334243.8 0 6186361.3 0 3549059.3 6274705.5 0 23937718.2 7825544.2 0 9929046.4 9573710.3 0 0 7219717 8830451.9 9096935.8 0 0 0 4039906.1 0 16025098.6 6891460.8 6615196 0 6908452.3 0 0 0 6739923.7 0 0 0 8330676.7 40395968.1 5591484.9 8567320.5 12017344.5 7233782.9 7983046 11861287.2 8932744.5 9735147.9 10267824.6 4789964.5 12306388.6 9164283.3 7904878.5 6562783.7 6520489.4 0 10409707.6 9093961.8 14856751.9 6450943.5 9596089.7 0 8763629.7 9773472.1 19046001.1 5918051.1 6898368.1 8565420.1 3538740.1 0 6824787.7 9487236.6 0 10556331.5 0 7758903 9315407.2 0 4571378.3 0 0 0 0 0 10284314 7504381.1 0 0 0 25992930.5 8360175.9 0 0 5827676.9 10225250.8 0 0 0 0 0 7292078.6 5972769.1 9174107 0 10616596.8 0 12376163.1 0 7457079.3 0 8970699.2 7043862.5 14944192.9 28290607.2 5995655.6 5921276.2 0 1902204.6 0 7016820.7 0 22854993.1 0 0 20816568.5 0 0 11048263.5 0 12822581.6 0 7393239 0 0 0 0 0 0 0 0 7985406.7 0 8293083.1 13468435.1 0 0 8641415.6 0 7331545.8 17067244.6 12732398.4 0 0 0 0 0 5070489.6 0 3433128.1 10894115.8 0 0 2795085.3 0 0 8283229.4 5213143.1 0 0 0 12546469.8 9293746.9 0 5276695.1 2719161.9 11801520.6 12356099.4 12630961.5 0 7264564.9 0 8565415.5 14137724 10512224.3 4367481.5 5877608 8685433.6 0 10012337.6 0 0 0 9999930.4 0 0 0 0 18159471.8 0 13672010.9 13237112.6 0 0 0 0 0 0 0 3355902.8 8024909.7 0 8650709.4 0 0 0 375.3211_248.5 - - - - - 375.3211 248.5 4 375.4059_249.1 29532830.4 33887577.8 29520851.4 26476123 27424479.4 42281043.3 26133614.5 34092383.5 37532821 28948878 25561521.7 34278702.9 31026904.9 37482337.5 29612272.9 38159208.5 26617749.3 33415586.7 38038604.6 39224317.3 35097259.3 38515754.9 38652746.4 37423412.3 45879497.1 33844731.2 28214623.5 40196435.5 44892484.7 34426821.4 43377789.1 30994350.1 33322185.3 34378568.7 37348828.4 36496259.9 41684867 40684685.7 42435527.2 33758786.8 40576535 40784452.5 43942653.6 37061861.8 37726939.6 42144033.7 35451267.8 33883628.5 34089739.9 34821860.2 23563872 33592545.2 27528959.7 27298215.3 43870227.8 35424036.7 42258159.1 41016035.1 45347258.6 37687123.2 37121605 43692873.3 33859570.5 43574026.4 32465011 37934412.3 29570833.1 38192256.8 34174859.8 38906044.9 40445290.7 35775990.2 36947517.6 38912766.8 31264395 28422407.7 33600560.9 42236478.8 34812870.2 41722526.5 39933814.4 30179932.5 43119536.9 30926698.4 27307897.8 29570040.6 29506591.7 30749924.3 49793137 33581977.8 44414001.7 31862781.5 33031371.3 37967704.7 38146630.4 32701477 42443668.8 25036060.5 22646705.7 26820137.4 33083958.5 29416417.3 29035229.7 40435968.7 36325322 34967193.5 35713476.4 36149644.9 34912836.8 38424616.4 39923999.6 36400524.6 34704074.5 36743470.6 32939796 34181496 36492220.7 35237558.3 32560007.9 34370670.7 38669209.3 35145046.2 32678209.6 30422016 31866497.3 33435903.8 30927933.2 38533060.1 39812730.9 36206917.9 32623453.9 32213467.6 32766142.2 35244118.7 35027869.8 53578714.3 40424056.7 13984929.6 34452828.5 34533492 39374976.4 37107853.2 43235812.4 42798970.9 44945785.8 36171349.3 37067848.8 37300309.7 32806425.7 26388328.4 22893698.8 29128227 46329121.4 45188678.2 62688642.2 43258706.6 40424682.8 38063856.3 41634742 37123964.4 38808698 33757127.1 38519077.6 41278336.9 40078713.5 37254943.6 37964254.4 38143757.9 37277184.7 33612022.8 34133069.1 29430344.7 35927383.5 27744592.2 31405750.6 35246225.7 34887605.8 36222146.5 31293784.8 33661830 34291005 36121594.4 31560385.8 36354922.8 35060014.2 38741385.1 40690879.8 31984851.1 32822723.4 32718163.3 32451763.5 41106227.9 31880779 31755277 31835075.3 33997617 32619432.8 34467214.8 21775171.4 35904942.9 31329644.3 23929031.5 32261396.9 34037282.2 38150557.1 33299328.7 31408112.6 36633261.4 38299648.6 40303122.3 46332490.5 38582201 30958852.7 34732691.8 32517324.3 37476496.3 30628889.8 40239755.4 39600014.7 41125113.8 33465054.6 34727292.1 31676456.2 31346695.5 33581229.5 34495965.5 38239654.1 37365254.4 41407858.4 39243485.1 35922200.2 38959442.3 38260695.3 30004684.9 13229311.8 31594387.6 47842865.1 37024913.2 36327745.4 35649602.8 44279479.5 38179195.6 35287208.1 24195193.4 25280422.8 34279148.8 38773509.4 375.4059_249.1 - - - - - 375.4059 249.1 4 375.8696_142.1 0 0 0 0 0 0 0 0 0 0 172476.3 0 0 0 304006.2 0 0 101096.6 0 0 0 0 0 0 0 0 0 74551.1 0 130894.4 0 0 0 0 301704.6 256605.1 0 0 0 0 115740.6 0 120751.7 179875.8 0 0 0 120002.3 0 0 0 0 0 0 0 0 0 0 59898.4 91034.2 0 0 104775.5 111503.8 176878.1 0 140080.9 162209.5 123569.7 0 0 0 0 0 0 0 0 0 0 0 247481.6 0 0 0 134430.1 0 0 0 88990.2 0 0 0 240066.5 0 0 0 0 0 0 0 0 0 0 0 0 0 72756.8 0 0 0 0 0 216809.9 123237.3 0 0 0 0 0 0 0 0 0 53906.9 156206.2 0 159952.5 0 155937.6 0 232795 0 0 0 0 0 140054.7 364879.4 0 0 0 89907.9 0 274924.1 0 0 0 0 0 92897.3 0 0 0 380117.1 211169.7 0 0 0 394885.6 0 171455 71133.2 0 0 0 0 0 0 0 118556.5 0 0 0 0 0 0 0 55055.2 0 0 126314.1 0 0 0 0 148359.5 0 0 123451.2 160903.9 0 94622.4 0 121883.9 0 66319.9 0 0 0 0 0 0 0 0 108118.3 0 206200.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97601.9 0 0 0 0 178564.7 103358.9 64429.6 0 0 0 0 0 280748.5 0 0 0 0 0 375.8696_142.1 - - - - - 375.8696 142.1 4 375.91_25.1 3270991.8 3862588.6 3362061 2170235.4 4385236.4 4361958.7 4013872.2 3808212 4439179.5 3944940.7 3430665.8 6016979.9 4509044.3 4511388.7 3803949.7 4234838.1 4611083.4 4210517.3 4029614.1 4657923.8 4480971.2 5019144 3970893 4151132.6 5508794.1 2345081.4 2426958.8 2803131.7 8925236.5 4561688.7 5318048.1 3770155.2 5307109 4681520.8 4258991.8 5315332.2 4463680.8 4892595.6 4379949.8 5208514.2 4703297.8 6076691.3 5251728.9 4938133 3953678.4 8550997.3 5085999.1 4705765.7 2320135.2 3094746.9 2219268 2712779.7 2598947.2 2020707 3966189.6 4651338.5 5458251.9 4832461.6 5066513.9 3818935.1 5111809.5 3965736.3 11302869.4 3887643.7 4778614.7 3931968.1 4885793.7 4366848.5 5002596.6 4277336.6 3515349.4 4162239.2 4748488.9 4235342.5 2445098.2 2650316.3 4921981.8 4927791.3 4571411.4 4410786 4941775.6 4467548.7 4392709.9 4942164.2 4485640.9 4803982.8 5063041.8 4689240.4 4761495.3 4189460.7 3795351.5 4390783.7 3733444.1 4944113.3 4964803.3 4328474.3 5987853.7 3013710.2 2770715.4 3755099.4 4699455.7 2162192.1 1754335.9 5494807.5 5348663.4 4637966.1 5469517.7 4709427.4 5584006.7 4479440.1 4414810.9 4689656.6 4753000.5 4346193.2 4709466.9 6250544.1 5433295.9 5265706.5 4737691.4 4264824.5 4715008.4 5358617.2 4538275.8 2644991.5 4853304.9 5240514.4 2959105.5 5219174 5039798.2 5316421.8 5385614.1 5202798.6 4540035.4 4376597.6 5073701.4 3579271.5 4758599.3 435939.8 5800072.5 4241260.1 4861828.6 5508393.4 3995532.8 5325978.8 4335694.8 3482135.1 812999.9 1477957.8 4172361.5 919738.6 2001138.6 3193916.3 4400874.8 6236221 3045153.8 5512343.6 5676402.5 5453720 5339367.5 5391460.2 5500485.2 4507172.6 5525471.4 5123746.4 4619459.1 3393672.2 4719438.6 5099774.8 5229299.2 5492953.6 4847391.8 4923645.2 5574201.4 2295724.8 3248748.4 4601558.6 5313018 4573503.6 4466456.9 4364351.6 3872923.7 4571709.3 4955890.3 5098806.1 4938315.8 5214698.1 4390024 4693636.6 4746089.2 5338271.9 5464660.3 5285930.7 4252701.6 4655269.8 5264351.5 4124796.7 1005995.9 1415575.7 1312367.5 1145034.1 2386505.6 2473210.4 5438969.7 5151917.3 4868698.5 4711631.2 4500495.6 4873106.5 4658761 5263864.5 4782734.5 5099856.8 4622900.9 4845411.5 5454183.5 5353530.1 5231268.7 4160960.4 5994740.5 4784122.2 5038948.1 4686106.6 1994709 1961183.6 4444038.6 5011185.2 4642365.5 4950170.3 4798746.2 5071086.2 5443218.6 3085205.2 5707476.2 4725251.4 929749.8 6024557.3 4846219.9 5002178.2 5119015.8 5408684 4970401.9 5638855.7 5034889.5 2321734.7 2959268.7 1747126.3 4954592 375.91_25.1 - - - - - 375.91 25.1 4 376.1145_106.7 0 471663.5 935873 890457.7 0 0 0 0 0 0 1577590.5 0 0 0 0 0 0 0 89944.4 0 0 0 0 205921.2 0 1001897.9 1040395.8 1579989.8 0 1322729.9 0 0 734874.8 0 574642.2 862525.5 269265.1 0 0 0 0 0 0 0 0 0 0 0 526066 544044.5 273219.6 593895.8 814772.9 758566.5 0 0 0 0 0 0 0 0 0 0 0 76319.2 0 0 0 0 0 430075.6 0 0 1040818.2 1082667.6 0 0 0 0 322872.5 0 0 0 0 0 0 0 0 0 0 0 119378.2 0 0 0 0 911897.4 933982.5 655951 611038.4 975828.5 941938.3 0 0 0 242567.8 0 0 0 403967.6 0 219582.3 0 182589.4 0 968043 1364066.1 0 0 398582.3 1506747.8 0 1029010.6 0 0 510521 0 163634.6 0 0 1073393.4 128688.8 0 0 1113488.9 282286.6 0 0 0 0 0 438210.8 0 197115.2 0 1001383 989706.1 600386.1 802875.8 857232.9 1034133.9 358503.5 540893.8 0 0 0 293889.8 551440.9 0 0 0 341910.8 0 629758.7 580682.3 0 0 604985 0 0 0 297907.9 792135.4 991921.4 2334536.2 251405.4 0 0 0 279548 296976.5 0 497235.4 0 0 0 0 0 0 0 0 0 0 0 0 1023919.1 1028857.5 884868.7 1028318.3 1109962 621627.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704165 702980.2 0 0 476647.3 0 0 0 0 717483 0 0 0 0 0 0 0 0 0 0 0 750973.9 680938.4 830387.9 0 376.1145_106.7 C10653 Buntanine M+Na-2H Unique InChIKey=XUUGIWDILRFFER-UHFFFAOYSA-N 376.1145 106.7 4 376.1248_78 0 2007237.5 7301879.5 7454692.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6103456.9 7171111.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3891473.3 4274853.8 3005079.8 3987270.2 9735306.9 9278878.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8029819.8 7597349.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4687611.7 4365516.8 3119075.1 2719470.6 7206760.2 6163117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2224063.9 0 4757593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7657590.8 8180729.4 3568123.9 2991216.9 5909318.6 3649195.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6231544.8 3260826.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7064915.9 7093676.4 2638411.2 2631510.7 6188510.2 6074002.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6569795.3 6751760.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4532578.4 4788166 1994577.8 0 376.1248_78 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 376.1248 78 2;2;2;2;2;2;2 376.1437_249.1 5566140.9 6352875.6 5232093.4 5501003.3 5626696.1 7464034.7 4706321.3 5988712.3 6342062.5 5609644.4 5267255.4 5987453.4 6061115.2 5909355.1 5932966.8 5897406 5981721.4 5626916.6 5460722.3 6406679.7 5533526.4 6990636.5 6665728.3 6496980.9 7874403.6 4801596.6 5782792.5 7707723 7572771.8 6285125.9 7539874.8 6105918.9 4956138.6 5793568.6 10641300.1 6478395.1 6623542.2 7136950.7 6718754 5686479.6 9842848.1 6284025.6 6821064 6277835 6067726.6 7250185.3 6143792.6 6005655.8 6154991.1 6039691.8 6243918.9 5075571.6 4697518.8 4231472.9 7416527.6 6618261.9 7272256.1 7279961.4 7894596.8 6811484.2 6711321.4 7336739.5 6836829.4 7116204.5 5512682.6 7795232.1 5134353.9 6930378.7 6793926.7 6479400.5 6074943.3 5428674.1 6579337.9 6098564.8 5486173.3 7738608.2 5732916.1 6592107.8 7389526.4 7312069.1 7956556.3 6019460.5 8879200 5550435 4976046.5 5300646.6 5650133.3 5033893.8 8010204.3 6270023.1 7795533.6 6037969 7221503.5 7044789.5 6253984.4 5587284.1 7018615.4 4737298.8 4969632.1 4284390.2 5261057.1 4820053.2 4961659 8360794.1 5751579 6078293 6162519.7 6367187.7 5525728.9 6480441.1 6911388.4 6198236.6 5768368.8 6088630.1 5432200 5590646.8 6104965.6 7649133.3 6783082.7 5674510.4 7354400.9 5592570.6 5337641.8 4525348.5 5235715.7 5315404.2 7519544.7 6728067.3 6433102.4 6093763.4 5375139.8 5295870.6 5436670 5956267.8 6876257.5 11167378.3 6991137.9 0 6351148.8 6015137.6 6619067.6 6624892.6 7818595.8 7352156.7 7838344.9 6572139.8 6216748.3 6801236.8 5461097.5 4766900.8 4610023.5 5167940.7 8191080.7 7781505.6 10746389.6 7937246.6 8007922.5 6526808.6 7386649.4 7408710.2 6940260.7 6843907 6944356.8 7159161 6984308.1 4599774.6 6364637.5 6777055.4 6229673.2 6061640.9 5622566.7 3768957.1 6544699.4 5523331.2 6189097.8 6381085.3 5566968.1 7006053.9 5994994.7 5943793.5 6163687.9 6478393.9 6193863.8 6023230.9 5782295.6 6395204 7134806.5 6010558.2 5641132.6 6080255.4 6534532.2 7418181.6 5355645.2 5416275 6242408 6038424.6 6520270.7 6894210.6 4491418.6 6843607.1 4146557.1 5629979.8 7885020.8 6981823.3 7317405.1 5576270.1 5879051.7 7620025 6715615 7540759.6 8271855.6 6198229.7 5840646.1 6353671 6479090 6347868.6 4873258.3 7270448.9 7760719.7 6211056.7 5464825.7 5407886.8 5824242.2 5330078.1 5961560.3 5174236.6 6350022.3 6135561.8 6980706.7 6570954.2 6012803.4 6801659.3 7132138 6309649.8 0 5786802.9 8125892.2 5985815.1 5869108.8 4461450 7887798.8 7264024.7 7069093 4102327.1 3897846.5 6009796.5 6137662.8 376.1437_249.1 C08747;C09202;C09434;C09448 Ailanthone;Tripdiolide;Triptodiolide;Euparotin;Eupatundin M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 376.1437 249.1 2;2;2;2 376.1848_129.7 0 0 104835.7 0 0 0 0 0 0 0 89856.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104488.9 0 0 173440.7 0 0 0 0 0 0 0 20140.9 0 87303.5 0 93968.3 0 0 86068.1 0 0 0 84982.2 0 0 45332.5 43947.5 0 0 0 0 0 0 0 0 0 0 0 0 53410.8 0 0 0 0 0 0 0 0 0 0 105229.3 0 0 0 196430.8 0 0 0 0 147839.2 0 0 0 49488.5 19362 157529.7 0 0 0 0 261635.2 0 0 47642.1 0 0 53326.1 84318.9 0 0 0 0 66549.1 0 244523.8 0 333956.9 0 249370.6 33749.7 156145.9 84499.1 0 45774.9 54149.2 150391.2 0 42248.1 0 0 0 33153.7 0 0 0 190877.5 169908 0 0 95045.8 33213.2 0 52899.1 53561 0 65152.3 0 164467.6 49217.2 81413.5 0 69834.2 37488.2 44060.1 51242.4 0 10844.2 0 64293 0 0 0 0 0 74530.8 49729.2 0 0 162320.2 282385.9 0 0 0 0 0 0 96454.2 0 0 57783 0 62125.2 155372.7 0 0 0 0 0 0 0 0 0 122120 0 0 0 0 14346.3 230834.2 0 0 0 90773.3 62145.7 0 0 0 27133.3 0 0 0 0 87203.2 140336.3 0 0 0 0 0 0 127709 0 0 0 0 0 0 51956.1 0 0 0 0 0 0 53080.1 0 0 36995.4 0 0 0 106674.8 264815.6 0 0 0 0 0 0 0 0 376.1848_129.7 - - - - - 376.1848 129.7 4 376.2234_240.4 35487593.2 23604907.1 22903977.5 16859519.2 23120047.5 0 17147488 18737730.7 25486513.1 30004816.5 18283894.6 21460428.1 21386593.6 0 19224018.7 0 29456336.5 19259636.6 27746709.1 33544114.2 43509872.2 23335744.6 0 19936964.9 0 19540017.2 15923019.5 21016330.1 24160499.8 18775501.8 27905942.5 12063441.2 26747781.2 29293936.7 16267953.8 18538181.7 32694868.2 20804912.1 10208121.2 22442160.4 4737645.4 25978767 39906387.2 27606461 29827644.7 14902608.8 24139211.7 16042539.4 16588873.4 18248240.4 16933357.3 11954822.5 21456727.2 14104927.6 19517760.6 16652068.9 31136954.9 30224785.3 17239690.6 21602487.7 18195706.2 23952500 15541345.5 15475372.3 15158579.4 25919895.5 9002964.7 15573361.5 26782826.9 31113860.3 24475635.5 26102720.6 9600176.8 34654544.3 21469240.6 19837976 11296075.5 22325404.3 31513912.6 35269283.6 26047141.1 25323638.6 24876674.4 21030153.5 20562830.9 8426523.3 27410846.4 18778205.3 29130427.2 41233484.6 14588275.1 24743300.7 20862603.6 26917604.1 32887699.1 27996630.1 40319783.4 23591100.7 24603414.5 17410020.5 13831877.2 18476712.9 17474042.7 11157310.4 35188857.1 26699893.2 26583713.6 21011876 40187136.1 34947357.6 16258648.5 18106803.4 25835413.2 21697354.7 35869776 13019924.6 29819180.5 22704563.5 27538453.8 29349426.2 3796508.7 25857715.4 26765401.3 20436305.5 28949120.9 33935858.8 19346112.6 20146084.3 27200331 24437553.3 13770306.9 40440670.3 27745534.5 23798643.8 22164306.6 18232088 25965483.6 13170774.3 29337644.3 36866487.2 18946502.2 25953181.7 6780907.4 8383796 22963269.5 32403159.3 21241037.2 21661840.1 16387047.7 14193169.9 19684193.6 23427942 14171873.3 10976381.8 31876478.4 13644552.5 28850355.4 21031545.7 20343724.2 31891835.8 15393021.1 15538876.1 22222601.4 35741344.9 25075277 29648332.1 31724853 34827157.4 15815939.8 20610184.3 28201393.4 14257858 14531313.3 22183091.4 23100679.5 15722534.3 37263006.9 14455834.8 39169099 21565811 22857253.8 12477986.7 25815295.3 38021033.7 36552951.4 22543077.2 22425569.9 20156561.3 17620998.3 26896352.8 6080408.1 18467774 33367209.4 35405761.7 33148913.6 14542331.4 23756511.6 23294189.4 15233737.9 13102600.9 16492781.2 16336925.2 32672126.7 29671174.9 16337863 18119593 26827355.2 19179431.4 18305544.8 23395806.1 23099546.6 33183098.6 31137814.6 16071127.7 28209818.4 23369729.3 46646205.1 28065635.7 22480983.5 24667150.2 38806141.3 27080394.8 17323212.7 19610389.1 33547265.7 24536234.3 21143691.1 17641653.1 32172113.4 18266556.2 38172391 28002537.2 18842963.7 29681792.1 7838721.6 31356795.7 6197658.3 23348019.1 26702276.8 29178454.1 5934765 30238938.9 18819809.6 19537690 19222885.2 15087124 16412888.5 376.2234_240.4 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M_[-0];M_[-0] Multiple NA;NA 376.2234 240.4 2;2 376.2253_160.2 1260200.3 4311399.4 1933009.6 2006788.2 858911.9 0 0 773965.4 0 0 638115.2 0 0 0 0 0 0 1182801.9 0 1254826.2 0 1215523.8 0 0 0 2094615.1 1655872.4 0 980882.2 1074079.5 0 1053290.9 748946.4 1089654.6 1149381.6 861651.2 0 1223025.2 818442.3 808608.2 0 0 1223748.2 1665123.2 1796721.3 915552.8 1246859.6 957552.9 1915556.5 2060147.7 5982761 5400533.3 3317265 3313336 801731.6 899187.4 798161.6 754173 848431.5 1038581.9 922664.5 755180.9 801681.1 1062157 738504.8 1127145.4 1028712.8 698733.2 1160910.1 1325306.7 755754.2 1063249.3 1319033.7 1369329.9 3039034.6 3204878.7 1243803.8 1556711.7 1204247.6 1302026.2 888868 1118938.3 1578563.4 1481068.4 829033 1099380.1 1168259.3 677428.6 1537769.1 886971.8 1595697.3 835638.9 1287380.6 1399488.6 1353174 1072627.5 1619214.9 2697183.7 2779378.4 6468769.9 4424007.2 2215829 2212801.4 778818.9 1062721 778555.3 1227538.4 1618578.2 1405571.3 1439544.8 959697.1 1024616.2 1226935.2 1197502.5 1053316.1 948212.3 960596.9 809283.9 1384187.4 866073.9 953151 1057933.7 1687117.3 2371132.6 1282609.8 2343740.1 1126768.7 1310708.9 599995.8 1030845.9 1233814.1 1338548.6 1407638.1 1279386.4 972661.4 642288.1 907711.3 762582.9 1076218.1 1675297.8 1337825.1 1377844.3 1410826.6 1031593.2 1613050 3746705.5 3791847.4 3839359.7 7410114.2 6397133.6 3848660.4 1680702.3 181025.8 367339.8 902736.2 683709.5 848342.5 499680.5 670373.8 1890417.3 1023830.2 2228998.3 525267.4 913281.3 597981 1498298.5 1332832.3 1567459.6 790536.9 938153.2 1123408.7 604973.2 484145.9 2870077 1651696 998455.2 2195265.5 1344935.8 1426403.5 1608090.9 1648292.6 1434726.2 1207979.5 1909865.5 2151573 1463081.8 1057023.7 674975.7 1672519.5 1637018 1473256.5 1350655.6 1352342.9 2449344.9 1147053.1 1208135.7 2669219.7 1790713 5761770.8 5452990.8 2753431.1 2680046.7 1658773.1 836057.2 630903.3 960590 1453984.8 1709643 887873.8 464027.8 1781736.1 1682546 2527073.5 1495492.5 1413012.9 875868.7 1696087.2 1152549.9 303469.9 970854.7 4385711.8 1734088.8 2738440.8 1533652.8 1576437.9 1674674.2 172652.8 1087486.1 940022.9 1612162.6 1709745.3 2041271.1 486581.3 322679 83011.3 764473.2 969336.2 1347056.4 164032.3 1326412 711684.1 1652109.8 2025226.5 2514134 2387503.8 5378622.2 671066.5 376.2253_160.2 - - - - - 376.2253 160.2 4 376.2341_44.8 0 0 0 0 0 0 0 0 0 2321902.2 0 480133.6 0 0 0 0 0 0 0 0 744778.9 3029045.9 0 0 575632.5 0 0 869230.8 3229426.8 527821.7 0 0 0 0 612861.4 406629.1 0 0 0 438439.2 0 844977.4 987606.9 0 1365695.6 639151.8 0 0 323207.7 0 0 0 0 0 1488256.4 0 0 0 0 0 0 0 0 0 0 1141419.6 0 0 0 0 0 0 1565561.9 0 0 709436.3 195856.3 776694.7 0 0 0 0 749498.7 0 0 0 0 0 923753.7 0 0 0 0 0 0 373688.9 1123369.3 0 0 0 0 0 0 0 0 0 0 1603747.8 0 323013.6 1005596.7 0 1404925.2 0 0 1690517.3 0 0 1178309.9 194095.9 0 0 0 0 0 369368.5 1435606.4 0 0 0 0 2030827 117933.6 0 0 595822 0 0 0 0 0 2528321.1 0 0 0 244974.6 0 0 0 302664.8 0 0 0 0 380432.3 0 0 0 0 992781.5 951836.6 0 0 0 0 0 234924.5 0 0 0 0 720485 0 0 0 0 0 0 1753949.5 538149.5 2730709.7 875749.9 0 0 0 0 1165734 0 518193.8 0 0 0 0 0 2008131.4 0 0 0 0 0 0 0 1102561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 951239 0 0 0 0 946660.1 794818.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2341_44.8 C17544 Chikusetsusaponin Ia M-2H Unique InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 376.2341 44.8 4 376.2522_178.8 0 0 0 0 0 0 311187.1 286282.1 0 357362.4 0 0 0 0 294718.2 0 276548.7 445176.1 0 140821.6 0 0 0 0 0 0 0 0 0 209113.4 0 479016.8 436106 897883.1 465524.8 483067.9 420302.2 0 296538.3 364271.3 441189.4 509485.4 0 0 919039 472952.4 0 356151.8 0 0 0 0 0 0 0 659768.9 0 0 0 0 0 514173.9 677635.9 0 567936 0 0 650289.1 328265.6 0 0 0 0 0 0 37328 209657.3 0 0 0 0 0 0 554927.9 132947 0 377785.6 262515.4 0 0 0 0 0 0 333332.4 441910 0 0 0 0 0 0 0 313949.3 0 0 0 0 0 712003.3 0 0 311729.8 0 0 387983.1 0 0 0 415023.2 0 868822.7 0 0 0 0 0 133844.9 0 0 0 0 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326302.3 183996.1 288732.5 443427.2 400810.4 589450.2 0 439722.1 0 0 363828.8 271826.4 334744.1 369941.4 483907.9 514485.4 400599.6 528906.7 405715.3 383162.8 228725.5 0 342814.3 0 402258.7 0 134473.7 0 254794.1 0 196403.4 0 0 324374.4 398506.2 141941.6 397364.8 288033 331022.6 266119.9 498632.1 379596.6 308772.1 0 239908.5 246298.7 143332.2 0 509463.1 316568.8 307735.9 458157.3 454202.8 392616 304776.4 0 0 0 0 0 0 295632.3 0 185727.9 332011.5 488493.7 0 360384.9 351570.8 0 461733.2 305700.3 324367.4 0 406781.9 0 332879.3 303607.2 194100.8 353629.6 324938.8 314148.1 0 508215.7 0 661867.2 288666.7 0 0 0 214118.9 0 0 0 184908.8 0 0 0 249800.8 0 306259.9 261222.2 0 0 333259.9 0 0 0 0 0 0 0 394238.1 401149.3 325181.6 203854.8 159725.1 443953.2 0 0 0 0 0 0 0 0 301981.6 0 245604.2 302407.8 0 0 0 0 0 0 220882.5 0 0 439688.2 0 0 0 366013.7 277400.6 0 299827.4 0 185107.8 0 470875.8 0 0 0 0 610647.3 377.0037_176.9 C18547 Boscalid M+Cl Unique NA 377.0037 176.9 4 377.058_164.1 0 0 0 0 0 0 74702.4 203533.6 0 0 129660 148729.4 263924.4 294392.8 114813.5 245233 216972.6 132447.3 249868.4 163353 209727.7 256206.3 173201.4 142455.1 122051.8 0 0 94690.4 198095.6 118640 112446.2 201142 130871.4 115706.1 227771.8 165359.3 206723.6 209118.7 76959.9 135291.9 0 74891.8 292632 293525.6 211014.5 296504.8 180048.4 243815.2 0 0 0 0 0 0 162075.7 87076.4 214140.4 169603.1 236620.7 224559.1 154730.8 213035.5 100012.8 0 238273 160541.5 146197.1 139448.8 107944.4 168485 115569.5 199146.4 331146.4 253961.7 0 0 280663.7 127626.7 55544 157751.8 153035.7 227165.6 246762.4 259027.8 140209.6 169137.9 241515.3 62754.2 195261.1 218307.9 138858.1 285464.7 283614.2 156039.5 109621.8 197604.8 125932.2 220767 0 0 0 0 0 0 0 161073.7 126290.7 64574.2 233994.6 171349.9 182421.6 241635.4 152222 172095.3 195637.1 300650.5 0 200745.7 265379.6 128195.4 359453.3 127676.4 160061.7 78218.3 252115.2 200922.7 184363.1 101582.1 169699.5 239970.4 216808.5 247236.6 129934.8 0 218827.3 304441.1 247153.2 232716.1 201713 91607.9 144815.4 279629.6 133375.8 98243.8 142694.6 198952 0 0 88600.7 0 0 0 111910.4 0 295703.1 182240.3 192230.4 170611.9 138208.7 220393.2 275424.6 66711.6 147719.9 319550.5 0 296782.1 190241.2 217637.2 166765.4 172528.7 208546.3 173622 332089.3 103211 0 161578.1 182597.7 239395.8 194828.2 227177.6 181779.8 0 224145.3 271529.9 0 255890.8 94261 109048.6 98145.9 94615.7 81184.3 184379.1 241864 0 181282.1 152855.8 0 72211.7 142981.1 99287 149684.1 0 114256.3 0 208672.7 193818.4 222058.1 95737.5 215342.3 110113.2 224961 0 261370.4 101471.9 0 224817.4 274250.1 272470.3 66021.9 126836.5 106833.4 232796.8 204650.8 0 0 129082.3 344939.4 180259.9 118719.6 158370 114549.8 161609.3 289229.8 121256.5 278563.6 178531.2 335141.2 180260.5 0 158476.1 227628.2 155241.4 154773.4 0 239263.6 158614.5 0 377.058_164.1 - - - - - 377.058 164.1 4 377.0603_40.7 641663.2 0 0 0 0 0 37066.6 36402.4 3520222.6 0 0 322806.7 31277.8 32899.5 148064.4 161782.4 29454.2 31777.8 46227.7 137755.7 383640.7 32847.1 238748.6 38898.5 66336.3 0 0 44584.8 231812.7 250921.5 98582.5 36807 24406.2 134316.3 131758.4 189257.3 0 0 282713.7 31352.9 1665638.7 347175.8 42939.7 34454.9 57764.7 927779.5 98934.6 58554.3 0 0 0 0 0 0 1375357.8 215417.3 549899 2326888 428427 8409.1 0 265895.1 805.1 0 314048.3 0 0 108086.7 32972.9 0 0 96876.3 68994.1 951245.2 0 0 500151.8 197546.1 0 22422.4 0 0 0 0 32820.8 416265.5 2763.9 373359.9 0 530470.3 158719.8 0 685204.9 329272.7 54610.5 0 1613642.5 0 0 0 0 0 0 3031123.7 243866.6 449580 181550.2 0 365270.4 129079.4 69565.7 167932.8 190574.2 11088.6 582199.1 26773.8 3993091.1 19773.9 109900.2 9154.6 9054 421921.8 67341.1 0 187000.5 8818 21120.9 23010.1 11838.2 15593.4 34461.4 26113.9 388862.1 0 647331.2 139676.4 13281.5 181096.9 40271.8 232787.2 12999.5 32893.9 9692.6 16576.2 100297.2 20273.4 0 0 0 0 0 0 26921.5 0 332449.8 31927.2 0 0 404039.9 0 0 3279408 0 232743.5 0 637942.1 31839.6 0 301596.1 188317.6 324678.7 408296.6 72355.3 0 0 0 0 0 0 0 174349.6 0 0 0 1735700 8118.7 0 190017.6 0 0 2722851.5 0 20723.1 773787.6 0 43938.1 0 217883.9 0 0 0 0 2174214.7 0 99475.9 2131471.9 0 86837.2 26063.5 3758053.3 67272.7 0 0 0 22212.6 37043.5 292470.1 0 0 43230.7 372210.3 16138.9 0 0 0 4319.3 81694.6 80884 171351 0 48904.1 95901.6 49290.8 61328.5 6872.5 117983.5 36159.1 0 127407.5 197287.6 18211.6 238996.6 119603.5 0 0 0 511204.2 377.0603_40.7 C01531 Sulindac M+Na-2H Unique InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N 377.0603 40.7 4 377.085_19.7 470373.4 95686.5 147454.3 158604 0 69055.9 0 0 0 37264301.8 0 0 0 0 0 0 0 0 0 28171.2 0 181733.7 0 0 0 290699.8 245842 0 9331.6 0 0 0 45518.9 0 0 15180.1 58257.1 0 181827 81024.5 652092 0 0 29010.8 0 0 0 0 295469.2 0 74415 0 0 0 278984.1 504718.2 250863.4 521209.9 218252.5 275321.4 366675 203497.4 717430 46613.2 154838.5 546247.7 58602.5 236217.2 484879.9 352624.5 53365.5 51733 12071 0 0 0 153296.6 89671 902099 680378.6 394041.4 715905.4 476277.6 638895.1 116102.1 277051.4 363226.2 183771.7 330728.8 38012.7 183581.3 436424.6 134085.5 51977.9 414836.6 176175.1 1017909.6 0 0 14201178.3 1489085.5 2359688.1 0 0 384652.6 429147.7 141998.7 6141355.4 148084.4 158774.2 106636.9 113087.4 127015.5 609528.3 35323.9 76249 0 781804.6 113627.1 0 347557.5 259165.9 1940189.4 1698609.4 0 99778.5 340859.5 106349.7 79392.4 23980.3 317382.4 255157.8 77389.7 0 42346.9 335955.7 0 0 2990.9 0 213087.2 0 307939.6 0 334318.8 266662.2 2730290.2 4963355.2 0 3583304 0 572006 338685.3 0 245631.7 286494.9 388927.1 429366.5 289537.9 308345.9 363032.7 185021.8 375147 243121.1 0 309444.7 180365.6 605895.5 424130.3 359189.6 316015 330975.4 269063 0 0 522533.8 832602.8 525473.8 240358.8 497892.2 309215 2330688.5 367363.5 268282.2 1443927.6 258460.6 742836.1 1102694.7 906732.5 1651209.1 296136.5 338203.2 482325.3 2500565.7 626032 343323.9 0 0 1159756.9 14403375 2705351.1 766384.2 0 0 112711.6 0 0 0 1848363.1 5180294.4 47036.1 0 268468 0 0 0 0 382154.1 41994.3 0 0 0 3554646.3 0 0 619718.9 0 547035.4 0 0 0 34975.3 0 0 0 0 528514.7 0 1795765.7 0 0 0 0 423061.2 783709.5 493895.7 0 377.085_19.7 C06869 Carbenicillin M-H Unique InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N 377.085 19.7 3 377.1005_80 0 2497385.7 2050376.1 1116796.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2295473.3 1714130.9 0 0 0 0 0 1491982.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1305159.7 0 1261891.8 1279915.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1510071.4 268733.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763132.5 0 0 0 0 2350376.3 1085741.6 2397211.7 1889039.1 1682833.3 1778359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2138099.8 0 0 0 0 0 0 0 55907.5 0 0 0 0 0 0 0 0 0 3175677.8 0 0 0 0 2120240.8 1508620.4 2517281.1 4214832.8 3950858.5 2243338.7 562230.2 0 1880447 943547.9 805102.2 542544.8 604992.5 0 0 0 567808.8 521176.3 0 560366 1573769 527663.7 639800.9 890142.4 0 0 0 2336345.9 0 556356.6 581880.5 826451.3 0 0 590505.4 528964.4 521296 528702.2 522313.8 956820.4 0 0 519782.9 2526667.2 0 521449.7 0 0 0 555413.1 0 3518174.5 3645432.3 2695727.2 0 2439580 0 0 877211.9 362170.6 0 273938.6 394995.8 0 0 302175.6 299186.3 272427.9 272093.4 0 276914.1 0 0 0 0 0 2656284.4 2831160 0 0 0 329730.8 276171.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2975529.9 2465490.7 2899937.9 0 377.1005_80 C10506 Millettone M-H Unique NA 377.1005 80 3 377.1238_80.1 0 21301049.7 35932634.5 36216258.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33708808.2 32975871.6 0 0 0 7125794.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36709125.4 38398480 20922882.4 13430119.7 29462368.2 29428739.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32288891.1 35689025.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38917079.4 37606394.7 17646658.3 14825289.5 34200050.6 34228299.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37176758.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39859359.3 41765722.3 17423920.5 14938014.1 35081393.2 38964864.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35437384.7 40046054.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43726977.7 43057434.9 14525155.9 13165327.9 37474845.9 36761386.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38145252.4 36941554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44881442.6 44349236 17015092.6 0 377.1238_80.1 C09477;C12229;C12230;C20333 Hydroxyvernolide;Chelilutine;Sanguirubine;N2-Citryl-N6-acetyl-N6-hydroxy-L-lysine;N2-Citryl-N6-acetyl-N6-hydroxylysine M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 377.1238 80.1 3;3;3;3 377.185_192.3 0 1607288.4 1752768.1 1800220.2 741852.1 0 0 0 0 0 1069026.1 0 699747 0 0 0 0 0 735489.5 0 0 0 0 1257230.5 0 2034269.2 1909974.5 0 0 1218125.2 2226932.9 0 852588.6 0 0 1307542.6 0 0 0 0 0 0 0 0 0 0 0 0 1781559.8 1564524.7 1971378.1 1711589.3 1945599.2 1824017.1 0 0 0 0 0 0 0 1098935 0 0 0 0 0 0 0 0 1394720.7 0 0 0 2143767.1 1874351.1 0 0 0 0 701665.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1420535.7 1382896 1047319.3 1776398.9 1786671.4 1738514.4 0 0 0 0 0 0 0 0 0 0 0 894966.7 0 945454.7 718875.3 0 0 0 1009025.4 0 1788951.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2220402.3 1415432.6 1825753.3 1598390.5 1741727.5 1155978.2 0 1367257.8 0 0 0 0 0 0 0 0 0 0 992238.4 0 0 0 0 0 0 0 0 1871808.5 1059409.6 885545.5 635078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2414532.8 2263949.9 1137049.6 1499046.2 1505927.7 1458404.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563689.1 0 0 0 1502098.1 1626685.7 0 0 2752157.6 0 0 543624.9 0 0 0 0 0 0 0 0 0 0 0 0 1541716.3 1417965.8 1319965.9 1592689.2 0 377.185_192.3 C11784 Echitovenine M-H2O-H Unique NA 377.185 192.3 4 377.1968_119.3 0 72669.4 95982.8 283288.7 504997.6 842531.3 237101.4 584012 1001517.2 900527.3 1380595.4 428780.5 0 275171.7 389469.2 307142.1 426027.8 624683.4 0 0 287133.5 303108.4 176872.5 0 532113.3 451999.7 481311.5 0 315785.3 1430106.1 0 326977.7 771453.2 95676.9 387637.1 459034.2 0 0 0 334277.6 456200.3 134429.9 0 0 0 1225814.5 0 146098.4 0 164994.7 112251.2 313820.4 335510 330866 679134.8 134641.9 0 422475.5 374229.7 610607.3 0 0 0 376516.2 0 334705.6 816119.6 0 0 488495.4 0 0 257480.5 1499452.8 650961.7 0 432645.6 560582.9 0 0 0 0 88313.8 0 61086.7 784994.1 61390.5 154601.5 0 0 0 0 0 0 0 0 0 339630.1 321696.7 254540.8 274984.9 323934.2 329444 0 0 0 0 0 0 0 0 0 0 0 0 163132.6 0 0 0 0 0 1081613.4 0 281011.6 0 0 0 252501.2 0 0 124851.4 0 0 0 0 0 0 0 257617.6 0 0 0 0 0 0 0 1151066.4 356121.3 0 235849.2 296468.8 0 0 0 0 0 0 0 0 327990.2 0 0 220258.6 187040.7 1395668.4 0 0 0 0 0 0 218711.7 0 305896.8 257463 389131.4 1013322 0 284337.4 0 0 0 186422.3 0 0 0 0 0 0 0 0 0 0 0 0 0 391845.3 961719.6 353058.7 487065.9 465987 0 380516 458331.8 336151.1 295217.4 0 0 700476.9 0 257280.6 0 0 0 312644.4 0 0 0 0 314299.8 0 0 443520.4 377817.4 0 301389.6 1673525.2 340104.5 0 0 336157.9 0 0 0 0 0 0 0 0 151350.8 0 0 0 248931.6 306942.3 373260.3 0 377.1968_119.3 C15291;C17012 6alpha-Hydroxycortisol;6alpha11beta1721-Tetrahydroxypregn-4-ene-320-dione;Nigakilactone A;Quassin M-H;M-H Multiple NA;NA 377.1968 119.3 3;3 377.2004_171.3 0 0 0 0 266227.3 0 0 126652.1 126832.8 0 0 0 0 0 0 339527.9 0 426244.5 0 0 335609.9 0 315692.8 0 0 0 0 0 0 0 0 0 0 284008.2 459138.9 0 0 0 0 0 0 0 0 0 0 0 0 138591.4 0 0 0 0 0 0 0 223976.3 0 0 129417.5 300017.5 0 0 0 0 0 0 0 0 0 322841.8 0 206959.2 0 0 0 0 294903.2 0 0 0 0 0 0 0 410798.8 0 0 165558.2 479414.3 156001.7 0 0 186912.3 168868.4 291390.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247133.5 0 0 0 0 0 0 0 0 0 0 0 0 0 272434.9 0 0 0 0 0 0 0 0 161257.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301430.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190123.2 0 0 0 0 0 0 0 0 0 485730.7 0 0 0 0 0 0 0 0 0 0 0 0 0 335087 0 0 162730.6 0 0 0 0 0 0 0 0 0 299710.3 0 317665.8 0 0 0 0 0 0 170798.1 0 0 0 0 0 0 0 0 0 150164.2 0 233564.8 0 0 538616.3 0 0 0 0 377.2004_171.3 C15291;C17012 6alpha-Hydroxycortisol;6alpha11beta1721-Tetrahydroxypregn-4-ene-320-dione;Nigakilactone A;Quassin M-H;M-H Multiple NA;NA 377.2004 171.3 3;3 377.2208_241.2 15506933.4 2788363.6 2816810.4 2319577.8 3649108.4 15701951.8 4789600.9 4801561.1 12885624.2 147282.6 1244513.2 11957517 7098321 7130996 15344642.2 2322091.5 11059091.5 0 4262042.3 0 2585165.4 0 3592842.8 3576515 9403717.5 1297457.9 1755524.9 0 4897477.3 4618748.4 7221618.4 7346329.7 5563349.7 8111667.6 13660998 3345677.2 8033419.7 17107652.2 0 0 3645522.4 8198475.6 0 11212139.4 0 6152225.2 0 4844685.3 4029231.6 2732570.2 734203.4 0 0 625351.7 0 5283608 4845093.1 12029328 6530915.1 12363413.3 0 3741855.1 4707876.3 4442992.4 0 6400039.1 5328445.2 0 0 9854328.4 3915382 9640760 7647031 4201616.1 2586682.1 3300287.4 434018.5 8108064 16152135 0 7762588.4 15215050.6 10296120.1 5044532.8 0 2439137.3 16415395.9 0 1751922.6 14864875.8 0 4392777.6 9954193.3 9075230.8 6816450.2 5320063.7 11169659.1 3661855.9 3016169.1 0 0 1500382.1 977898.8 6608729.2 8328412.7 11473163.9 20032208.6 6889570.7 8710994.2 10380119.6 3332061.3 5388699.1 6060167.3 4490892.6 9746207.5 289252.4 6451882.5 3560939.3 6145642 8123163.3 0 6784472.1 7408645.4 1393288.1 7662484.8 7783084.6 9875184.2 5925526.6 8892921.3 8641996.6 3808067.1 13547267.2 8456364.5 7628581.3 9122872.7 12279605.3 11436136.1 0 8825606.5 11882388 6513276.8 6413084.7 0 0 11007636.2 6270593.7 2825055.5 1316375.3 0 0 0 1227562.8 8782106.8 0 601791.9 0 10261772.4 5892180.7 4100441 2413324.7 5399223.8 0 2405060.3 10419865.8 2008923.8 8695774.7 11153801 5867201.7 166933.5 11457857.5 15269284.9 0 14446817.4 3486595.8 2065013.5 0 11232481.6 0 16327583.9 5907879 15174949.2 4497524.2 4833824 19936730.2 8822514.8 9875703.9 0 5319311.4 11078076.8 8941980 0 3202618.8 7675578.7 10049689 25424915.7 682075.8 3442521 4546006.1 0 2729323.2 3580481.7 41691291.1 4722718.2 5242308.5 3254473.8 3728997.3 4825666.2 3785698.7 3625185.2 4477118.8 5348857.9 6354849.8 6063035.9 3258057.9 4908943.8 5336184.4 6817053.3 4924455.7 4606085.9 4411677 5422485.8 4801101.7 3587698.6 3794521.8 5483853 4155207.1 3897310.6 3580952.7 4883809.4 4782981.1 6323902.8 5784582.4 3783078.9 4562450.5 2311363 5779689.5 2164149 4661762.8 4921720.6 5295836 0 4781947.2 3781791.5 45063422 4003884.1 32734395 0 377.2208_241.2 C04731 1-Methyl-4-phenyl-1236-tetrahydropyridine N-oxide 2M-H Unique NA 377.2208 241.2 4 377.2282_233.8 0 0 0 0 0 5212312.7 0 0 0 0 8584304.2 0 0 0 0 17841.7 0 0 5673186.2 0 0 0 0 7804750 0 0 0 0 0 14747912.5 0 0 9974410.7 0 0 11346727 8407395.5 0 0 0 1808681.4 4910136.2 0 0 0 103924.4 0 229646.4 1198235.7 0 0 0 0 0 0 0 4248221.7 0 0 0 0 6599885.9 0 0 0 0 0 0 0 0 5842430.2 0 1388145.1 0 0 2826673.5 0 7217457.3 0 4026496.5 6268034 0 3784974 0 0 0 0 0 0 0 0 4934943.4 0 0 0 0 12071946.4 1345209 3261848.9 0 0 900186.4 683652.4 0 7634438 0 10575724.1 0 9023692.7 0 3616372.7 0 0 0 10925436.2 525612.4 7412485.2 9337714.7 0 0 0 11610894.8 0 322611.3 3071589.1 0 0 0 2625196.4 0 0 0 0 1812201.2 0 0 0 0 0 0 7172912.9 0 0 0 0 0 805202.9 0 0 1325075.2 149201.4 518795.9 4684945.4 6525310.3 0 0 0 5010194.4 2582939.4 0 0 0 8223215 0 11716004.7 0 5323830.7 0 11014132.6 5180637.4 0 0 0 878970.8 0 17536314.1 10508241.7 0 8515961.5 0 0 3289588.5 0 0 0 6504699.9 0 1005423.6 0 0 0 0 0 0 0 0 0 0 247236.9 1709940 2154383 2223145.7 0 0 0 0 0 0 2397432.9 5716046.9 2769263.8 9494489.4 0 0 0 0 0 7459660.5 3288164.5 0 0 0 2060553 2310020.3 0 0 15883154.4 0 0 0 0 14072612.6 0 9232640.3 0 0 0 0 8798819.2 0 0 0 2687458.2 2157234.9 2478176.7 2619394.1 0 377.2282_233.8 C11081;C17251 EPTC;S-Ethyl dipropylthiocarbamate;8-Methylthiooctanaldoxime 2M-H;2M-H Multiple NA;NA 377.2282 233.8 4;4 377.2297_178.1 0 0 0 0 0 0 0 0 0 0 7364643.1 0 0 0 0 0 0 0 4733175.9 0 0 0 0 7021774.6 0 0 0 0 0 13260676.1 0 0 8699405.8 0 0 9157515.2 5509309.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763937.5 0 0 0 0 0 0 0 5857834.6 0 0 0 0 0 0 0 0 5427264.6 0 845820.9 0 0 0 0 0 0 0 3427815.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390137.4 409437.5 0 0 0 0 9377090.7 0 6807290.7 0 0 0 0 9911510.4 0 0 320105.5 0 0 0 6109544.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907341.8 277580.3 0 0 0 0 0 0 6792590.9 0 0 0 0 0 0 0 0 6451632.4 0 9527447.2 0 0 0 9337667.4 0 0 0 0 0 0 14645524.6 3000769.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2563715 2587523.8 0 0 2797888.5 0 2797780.8 0 2637901.4 7575210.6 0 2944780.7 2915196.4 0 2772594.2 0 2986273.2 0 0 0 3278429.9 0 2531255.7 2608125 0 2941998 18338002.3 2707855.9 0 3037494.2 2764793.3 0 2976472.6 0 0 0 0 2793364.9 16111223.2 2768897.1 0 2830297.7 2729952.8 0 0 0 0 377.2297_178.1 C11081;C17251 EPTC;S-Ethyl dipropylthiocarbamate;8-Methylthiooctanaldoxime 2M-H;2M-H Multiple NA;NA 377.2297 178.1 4;4 377.2365_263.3 334234234.5 153251568.2 174972132.7 160577101.5 186608320.8 150521136 98087579.4 126985273.5 170787862.8 265702116.7 175196268.7 157204540.6 179967941.2 117113449.5 161786872.4 170364918.6 182447017.4 202098691.2 210707078.7 259128415.1 280937895.4 181855361.7 87967023.2 168353902.4 237989486.5 181420041.6 165945134.2 207058625.6 228274777.4 219596835.8 236802257.5 174866419.8 236181436 309615458.9 120293050.9 201958969.3 234908416.4 231012576.8 102718836.8 280465973.2 43912052.7 249551523.8 315154491.5 270848668.4 317150221 142401017.9 270879391.7 166209241.1 201704053.5 204650949.8 174620481 127167527.2 166862716.5 174684275.8 152666686.8 161650194 285581806.6 200788015.7 178627550 215174765.7 181652968.2 207917838.4 144686154.9 119454303 175019211 256960617.5 60028217.7 142927365.1 241825541.2 285970613.4 230629063.3 256797107.6 143569188.7 266637906.2 191907882.6 179031164.9 86755292.8 169935607.8 283622691.7 306549354.9 223725775.3 228894068.1 247498738.4 193175810.2 159881476.1 35865783.2 212843458.8 138287945.3 236866289.2 304091684.8 95179981.8 207819823.6 176891692.6 240276452.1 277575970.9 262477177 342287823 183132744.6 182290007 129267366.6 114277997.5 145013037.8 139966359.9 113943484.7 294732205.4 231884310.5 228003741.3 199225916.6 291185206.8 262743038.7 139906622.6 210426669 218019686.7 168727336.4 303964398.2 131410763.5 253221592.2 220425881.9 257264404.9 242769080.1 58024876.5 252277580.6 231352286.3 164834787.9 267784310.8 321131507.5 182763450.4 187082788 260854080.2 218566461.2 115753801.5 325457378.2 255956045.1 274768484.8 190221477.5 195651026.6 227615046.2 93760078.5 260536586.9 320395386.4 145647447.2 229628124.3 78311170.5 74763779.8 208889356 240851019 189505405.4 190616655.1 142165040.3 107370280.8 163872029.2 177786244.9 114441507 113553575.1 166650706.8 107610558.4 268307577.2 210626208.3 175083338.3 245780457 171426881.8 118297185.8 206301802.1 305982214.1 230814326.7 198074122.3 258077201.1 254997724.2 167782809.9 215265210.9 255936253 129996673.6 169130680.7 202516828.3 199757935.8 134541951.4 337241593.5 171772046.7 357019236.6 187418045.3 208100794.6 144007829.1 191756578.9 319309846.5 316290014.1 200567141.8 219732858.7 195396622.5 167292743.2 257161123.6 24889519.8 180049649.7 273461880.8 332648683.1 312180454.3 152357662.9 223862370.8 140044682.4 106601638.9 107291299.1 149678687.1 158425101.2 263659849.5 252125581.2 132705221.1 198241123.2 230887452.7 170109858.4 128350222.6 211270874.7 197916167.3 247709655.4 260644423.7 129198538.2 247976887.8 201766043.9 335010093.5 280926003.7 202244567.5 193646530.2 337033658.5 247214121.2 172157419.7 172131236.1 276592650.3 236674108.3 181194887.5 164531014.1 295078417.1 193507739.8 335706532.7 272179345.9 187805321.6 227725343.2 36029527 235243686.7 35791570.7 296678069.6 231353667.8 247083599 32037856.3 250091328.5 168509040.6 179465533.9 191024569.1 123768309.5 178466386 377.2365_263.3 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 377.2365 263.3 2;2;2;2 377.2543_261.6 0 0 0 0 68221137.7 120940326.5 74532421.3 97688088.1 0 0 0 0 143537004.7 87620998.6 129575248.1 61853779.3 145974358.4 0 0 0 0 0 0 0 200333006.5 0 0 0 0 0 197803872.6 139556597.3 0 133431630.5 41378517.8 0 0 196927713.2 75568894.3 0 0 98927167.3 277650343 232745584.8 271734048.1 118832950 233503548.2 34658086.3 0 0 0 0 0 0 130278832.8 82854548.9 155666696.5 162690230.7 154469794.1 186649951.3 156697339.8 0 0 0 145000441.9 219568649.6 0 45655412 216743073.6 252350900.7 0 228290976.6 0 142591010.1 0 0 3970335.9 151970241.9 252249293.6 119314306.8 0 190010684.3 212443005.1 158539413.4 139218839.4 8981599.8 186132702.8 45402836.5 129612772.5 0 0 0 154741842 211386803.2 108494990.5 232883659 299639023.6 0 0 0 0 0 0 78739013.4 0 0 213991549.9 178326125.8 131273947.1 0 109880221.9 192298941.3 201617707.6 132557943.9 0 16708950.5 0 0 248728389.1 230550527.2 0 0 213154012.4 0 0 315166051.2 96149170.4 165918034.9 0 204507970.6 35994268.9 0 113537164.2 276343154.4 167553235.2 0 208289174.2 0 253214292.9 0 110520793.4 214093187.7 9407807.9 12359369.9 185684178.3 224323231.6 0 0 0 187056 1362500.9 1065862.3 0 0 88677413.3 129929453.6 267937155.7 214375660.8 187599208.7 255978736.1 184406127.1 132663111.8 1542666.9 316279729.4 0 209318594.5 127129885.1 272010194.6 0 0 0 73022297.2 0 1191055 0 198133.7 190437.5 0 0 0 0 108427160.9 0 0 0 0 0 92914371.9 0 265176613.7 25340254.6 0 0 0 0 0 0 1427110.9 344497.2 40619162.3 40575294.9 40835178.6 293240024.9 0 0 0 0 122230259.3 40597987.9 0 0 0 0 0 0 0 360574092.2 0 40838832.4 0 0 0 40590233.6 40551999 0 0 0 0 0 0 202636973.3 0 0 270164448.1 40466815 276143997.5 0 0 0 0 0 0 40363937.3 40701156.8 40400830.6 40273751.7 0 377.2543_261.6 - - - - - 377.2543 261.6 4 377.2546_194.3 0 0 0 0 0 0 0 0 0 0 666161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665904.9 1318992.8 0 0 0 0 0 0 0 1149869.3 0 0 0 0 0 0 0 0 0 0 0 0 595659 0 1146827.7 646362.2 743083.8 1272257 1750221.2 0 793865.8 0 0 0 0 0 992001.6 0 0 0 0 0 0 0 0 0 0 1405754.2 0 1014676.9 928064.7 951059.3 0 0 0 0 0 0 0 0 497675 0 0 0 0 0 0 0 0 0 0 0 880221.2 832625.8 606761.4 709719.6 510190 801536.3 0 0 860364.6 0 0 0 0 0 0 0 0 0 1216400.1 0 0 0 0 0 834067.8 0 811338.8 0 0 0 0 0 0 1013939.6 0 0 0 0 0 0 1792860.8 0 0 0 0 0 0 0 0 748711.1 0 989740.5 406508.6 624531.3 1118404.5 0 0 1825802.1 0 0 0 0 0 0 0 1316770.5 0 0 0 0 0 0 0 0 0 0 1030936.7 0 1153736.6 770858 0 0 0 0 0 0 0 0 0 0 796280.3 0 0 0 0 0 0 0 0 0 1098437.9 962941.3 924359.5 623474.4 672954.4 0 0 0 0 0 0 928698 0 0 0 0 0 0 0 0 0 1338273.9 0 0 0 1120535.1 1033117.1 0 0 0 0 0 0 0 0 0 0 2231276.7 0 0 0 0 0 801225.6 0 877354 955294.5 811048.1 1092953.9 0 377.2546_194.3 - - - - - 377.2546 194.3 4 377.2693_262 18811320.2 15457817.6 17502784.1 20184930.2 21751159.5 13941316.2 5414269.2 18200069.4 19697308.9 53731954.2 24303387.1 13129862.1 16130347.9 9120392.2 10346475.6 24953299.2 19106782.2 26678293.6 34081708.1 38193307.7 48050983.3 12474642.2 6050612.9 23627674.5 63677414.1 19095876.8 18554822 10659392.7 17409189.6 21025160.5 27881657.3 22610179.1 17976001.6 28145543.1 21865116.4 19371565 28214850.3 25037404.9 8803480.8 28564897.8 594571.1 24270326.6 24628627.7 24270436.6 29672333.2 9934702.1 26963906.6 9163607.7 15449001.6 14822795.9 16372322.3 23026111.4 27402417.6 24506749.6 21811515.4 13051667.2 42269788.3 33217972.4 20139516.3 19788938.6 22323941.3 25273834.3 11494802.4 18910523.3 75777033.6 35791945.2 10832841.4 17566670.2 19953621.8 26549723.5 19778192.9 21476738.1 12740431.6 19521114.7 24674954.1 24692764.7 9407367.6 10609209.5 22818985.1 17456072.9 13527327.7 13487458.7 24351525 13205882.6 12374627.3 8321299.2 12634368.2 16492035 15220420.1 0 12286399.7 12950403.2 11330973.8 13201346.6 14234009.4 18830283.8 37471377.8 20462013.2 20442285.7 21086427 16771851.2 19241244.1 18896754.7 14131477.2 94788447.4 23539893.2 23625335.9 18413286.1 20374553.1 24637424.1 16436273.9 16051523.2 22403364 15209912.1 28733052.1 13190960.7 26079353.8 21562787.2 21391150.8 18723250 11907190.1 27291527.2 0 18371356.7 20832071.7 21546165.9 20888926.6 15209130.7 18828320.1 17930871.3 12138148.2 21426936.8 27455804.9 20257963 13503233 13691529.4 19153665.5 0 19171401.9 22772283.7 18667980.6 17603331.2 16079064.7 13155187.3 23321297.2 18064507.5 19452012.2 19892205.9 17143909.8 19039407.5 18533045.7 19674022.6 0 4949501.8 41541661.6 15031505.4 0 18732687.5 16846168.5 22570595.8 10693225.9 8041612.1 17671694.8 26533890.2 22489852.8 42835065.3 18033160 25965982.7 7185737.5 13406365.4 17324359 4133482.5 0 20878071.6 20577470.8 13177327.3 31089801.4 9569334.6 41197782.7 15921961.2 0 10473975.3 0 25892559.7 32526947.1 0 0 23163496.2 0 33524128.6 5738917.6 12390214.4 26040689.9 36756634 0 12558842.5 29189695.3 29002637 25631401.1 19923588 23507176.4 23801031.6 27594096.6 30330701.2 4825658 20770725.8 23633337 12635253.3 14482527 12460723.6 0 23809206.8 18946192.6 8693968.6 16778284.8 9298538.4 48327969.3 0 12892220.7 9484515.4 40910070.1 17876616.6 21742351.9 22644528.4 28897047.6 31046822.7 23062236.7 9918067.1 29043004.1 10509120.4 27320538.3 0 0 26814701 0 12169717.6 1119621.7 33917855.7 16980629.2 26406448.4 10691822.2 26275578.9 21884651.7 21370684.8 22030753.3 21305931.9 0 377.2693_262 C13856;C13857 2-Arachidonoylglycerol;2-Arachidonoyl-sn-glycerol;2-AG;1-Arachidonoylglycerol;1-Arachidonoyl-sn-glycerol M-H;M-H Multiple InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N;NA 377.2693 262 3;3 377.2698_98.5 197302.3 249502.1 160501.1 147264.6 159666.6 437241 251152.2 353307.6 205513.9 230613.2 36045 185715.1 143425 55253.2 135484.8 162694.7 192066.3 175216 109018.6 300228.1 415663.9 272013.4 241631.8 370047.8 648485 140500.3 149889.3 70392.1 326378 34771.6 223910.6 404978.1 84018.7 357161.4 152864.4 58985 337796 586976.6 141896.1 155320.1 129368 153010.6 103250.5 259445.1 178146 373669.2 91806 119513 136214.5 142301 169968.4 206378.3 200997.4 172502.4 89671.2 25062.1 95094.6 138796.8 103617.4 357462.1 358682.4 472119.3 18642.2 98685.5 386290 532015.3 167533.9 415006.9 108720.1 121083.8 399864.7 295554.1 305493.9 196167 142518.7 121744.5 282729.2 455337.8 326789.7 143215.6 69257.8 138825.6 272443.4 50041.6 119562.9 149269.1 86861.6 224349.5 400775.9 0 205714.6 99112.6 144612.3 218403.4 109226.2 291275.1 407309.9 129277.9 114812.9 183028 195967.7 97404.5 111535.1 129406.9 269993.8 240475.5 122478 390722.7 216190.5 268803.5 120793.4 111297.9 146415.6 180417.6 146091.6 86539.8 227356.2 225520.9 433137 660990.2 307510.6 241497.4 0 114891.8 374803.9 284344.9 264101.6 96278.7 90443.5 223359.2 57681.7 91641.9 512688.6 118911.3 92854.9 117550.9 100514.5 0 543561.9 195417.9 206799.6 121466.3 247908.4 302155 220358.8 351425.5 122916.5 139665.4 210671.2 220448.8 183583.3 117496.2 0 58153.3 407674.6 123559.3 0 205790.2 153582.2 126618.4 529309 336368.1 378560.6 448097 141801.2 195311.6 176731.9 92076.1 110628.6 309328.4 384546.8 231074.1 0 161059.8 123743.1 176333.8 346464.8 187694 0 211541 0 100716.2 0 122283.4 324208.5 0 47318 281078.9 0 97914.2 249548.1 185852.6 472347 138128.3 0 187362.8 192318 170005.6 226048.1 222186.1 116107 116151.2 50382.2 51004.1 188739.9 118361.2 261613.2 364137 139783.3 284726.8 0 216210.2 335121.7 337195.3 465019.7 56107.3 186619 0 153437.6 202280 267585.2 248991.7 116693.9 137303.9 37545.6 480123.5 103233.4 418431 40830.4 115090.2 210708.3 0 0 15956.6 0 91092.2 254436.4 477263.3 361753.5 396624.2 271458.6 421907.2 214275.2 123092.3 130185.8 157469.8 0 377.2698_98.5 C13856;C13857 2-Arachidonoylglycerol;2-Arachidonoyl-sn-glycerol;2-AG;1-Arachidonoylglycerol;1-Arachidonoyl-sn-glycerol M-H;M-H Multiple InChIKey=RCRCTBLIHCHWDZ-DOFZRALJSA-N;NA 377.2698 98.5 3;3 377.2814_250 103176089.3 121583191.3 103796966.1 93317146.2 103051246.2 138929715.8 93195128.6 106055818.6 124514278 113500101.6 95779923.8 115883517.8 134384575.6 124825895.7 127456270.3 125821952.5 113753340.1 116770831.6 135209618.1 134455570.8 124724236.5 144603822.7 129679998.8 133007562.4 162733292.9 114870607.8 107122542.8 167187990.7 167249691.2 122157865.4 164732748.5 130779012.1 118397817.2 122039278.8 131924798.4 130829726.7 149061866 168093939.7 145434489.9 118750534.4 162964462 134234297.8 155305572.7 127775531 142159807.9 152378238.4 136022044.5 123750953.9 120819536.8 121052355.6 117599374.9 121642948.2 101968281.2 94988447.7 161285291 135784564.5 148591504.9 149607203.3 162371535.3 135038337.9 135877387 159023370.5 127791897.2 151800629.9 118307198.5 161045399.3 114943682.2 136391275.7 134612327.8 140524050.2 141072114.4 126927843.7 133091357.7 133995324.9 108436712.1 105615218.9 124936567.7 146791331.4 132736385.7 143257929.9 161286802.5 118653292 154879807.8 116162202.4 106622942.2 106900686.9 114195093.2 108246351.4 173217859.2 120907232.8 154695854.9 124241735.9 124544031.7 134529792.7 130626617 113432106.1 142215158.3 89210441.7 93277918.1 89026610.6 118096390 107496874.9 106871362.9 140228961.6 125110917.2 124141492.7 129131547.6 126324071.2 126802930.8 133952106.4 135514879 129557276.1 123751334.2 131384176.3 119935144 119130961.1 131803213.8 131134961.5 129881484.7 130697190.3 143246770.2 127816955.6 120681552.4 109812906.7 125437906.7 132202866.7 122230255.5 141915457.2 142917362 130503230.4 127087492.6 125516525 119087471.7 134711253.7 140451971.7 211145181.6 146850898.1 59219727.3 128813972.7 119646850.1 138351469.8 128094870.5 145927916.6 138691067.3 150758300.3 129006084.8 123149790.7 124953978.4 113491593.7 83714641.2 72207861.1 91245956.1 165843271.2 159374897.5 146875019.4 159232951.1 152969626.7 144669177.1 148495496.6 139365168.1 133531574 136038635.2 132029135.8 145910027.9 145113282.7 133561008.8 137548654.2 142546799.3 137058605.2 135342408.7 129689132.2 117618877.5 137901297.7 97374160.3 108178304.9 133024936.7 125331637 145806098.7 128365012.4 123729064.2 125547826 134988545.4 123374653.5 133291345.9 120822197.5 141586574 151863223 123015233.5 110648969.7 120260858.1 122942104.3 156276614.1 110419416.9 113660652.7 146827622.9 127257637.8 145139944.3 87829646.4 78965677.1 127276176.2 111100493.2 106176767.8 139608251.1 137956229.1 134924382.5 137850088.4 133322031.9 145072995 130009369.5 152205073.3 152850160.9 126902846.3 127641412.2 161045797.3 131125731.7 124689233.9 98593894.9 131530282.5 136898293.3 143330379.2 119227825.9 117591585.4 107327924.6 104825104.3 132663844.6 122468777.4 126334131.7 126535646.6 139863172.5 132825393.2 139614762.3 141308215.5 144273354.4 117715781.2 42299924 117306491 166252310.4 138380126 126520658.5 134082776.8 150168019.1 142060995.5 140235792.5 90886292.6 90287497.2 114103013.4 130279873.4 377.2814_250 C13860;C14156;C20737 1-O-Octadec-9-enyl glycerol;Selachyl alcohol;delta-Tocotrienol;6-Geranylgeranyl-2-methylbenzene-14-diol M+Cl;M-H2O-H;M-H2O-H Multiple NA;NA;NA 377.2814 250 4;4;4 377.3116_279.8 0 1966049.5 1625604.8 1810651 2437166.5 2731634.6 2286912.1 2692560.5 2747977.7 3056566.4 2822448.4 3022759.5 3053405 3439336.8 3261371 3948985.4 3000750.4 3016165.4 3617081.9 0 3306059.5 3714506 3294512.3 3293170.3 3276101.2 2609134.2 2690736.5 4381718.5 4015852.5 3220341.2 3383745.5 0 3003041.3 3193776.6 4067282.3 3584110.4 4186857.3 3891941.3 4275287.4 0 3424512.5 3576071.7 3107862.9 3050014.5 3033489 3758248 3669284.3 3009084.3 2796938.9 2949119.9 2915323.2 3046005.5 2282643.1 2384043.7 0 3253343.1 3525916.8 3700538.8 3763584.1 3122134.4 3444367 3945258.5 3790476.9 3889700.9 3080739.2 3442716.2 3638456.9 0 0 3026512.7 3285878.7 3531538 3631268 3313501.9 2165922.8 2179378.6 3334559.7 3980011.1 0 3904799.2 0 0 4075558.1 0 3180150.3 2667414.5 0 2900218.9 3417238.4 3566919 0 3247058.1 0 0 2969002.9 2741764.6 0 2157549.8 2023779.1 2100587.5 2739924.2 1957276 2076923.2 0 0 3253175.7 0 0 0 3925382.9 3536721.2 0 0 0 3051154.3 3555469.4 3133839.1 3243717 0 0 3727212 3672934.9 0 2393405.2 3519015.6 0 0 0 3848553.5 0 0 0 2936358.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2983222.9 2718323.1 2929534.5 2399219.4 1895982.1 2425333 0 3962532.8 4415503.8 0 0 0 0 0 3892890.7 0 3159807.2 0 0 0 0 0 0 0 0 3076377.9 0 2761200.9 2985749 3726539.4 3296125.7 0 0 0 0 3654487.8 0 0 0 0 0 3385753.4 0 0 3632093.3 0 0 0 0 3260575.1 3202765 3156969.1 2478503.4 3009613.8 2703784.8 2826264.8 0 0 0 0 0 0 4345679.9 0 0 3203676 0 0 0 0 0 0 4028692.3 0 0 0 2471731.2 2353034.7 0 0 3760507.8 2954456.2 0 0 0 0 0 0 0 0 0 0 3235398 0 2952134.8 0 3244710.2 2275641.8 2773318.8 3708540.7 0 377.3116_279.8 - - - - - 377.3116 279.8 4 377.8636_147.2 0 0 0 0 0 14439.2 242868.9 370255.5 257549.4 360690.8 154828.9 302402.6 159401.9 165549.8 171300.8 241354.9 342073.4 21309.8 354006.6 236936.4 325059 207495 148150.5 315727.6 216097.1 0 0 207064.1 72449.7 86026.8 120507 277967.7 305711.9 279758.7 227550.9 219433.1 168517.2 249914.8 251083.6 224235 129677.5 157884.9 126675.5 314414.8 139005.7 0 218314.5 268222.9 0 0 0 0 0 0 0 208111.7 207729.9 324473.7 229625.3 183884 118706.3 0 0 313309.4 267296 172185.9 0 137515.6 226637.2 0 268409.7 280270.9 0 0 0 0 53160.5 0 93145.2 201794.7 0 231632 141618.4 0 351859.3 186224.7 218491 326681 209565.1 408989.9 221486.3 175664.3 207974.3 219090.4 239319.2 0 0 0 0 0 0 0 0 0 0 340449.2 217005.8 178571.7 325590.9 412150 0 279899.3 160244.2 0 0 0 53592 164437.3 193621.2 138810.7 200074.5 185469.1 104427.6 0 297673.7 274773.8 279227.4 179984 193178.8 280835.3 209538.5 249371.1 316687.5 335071.7 0 171473.6 89655.5 179250.2 254375.5 238676.1 237063.1 74408.8 0 81364.4 150108.4 318823.6 0 0 0 0 0 0 0 0 0 199786.3 166106.9 352619 277686.8 144860.4 0 192231.4 0 195022.3 0 203400.9 94648.7 109893 163782 199926.1 338076.6 347922.1 234363.3 0 0 157662.6 161645.8 76445.1 0 0 0 0 0 0 191023.2 110817.7 0 369182.2 0 0 258769.6 0 402831.9 0 0 157633.1 0 0 0 0 0 0 0 0 0 302509.1 78189.2 0 0 148108.6 260133.5 0 0 0 342016.6 0 0 0 0 113841 0 0 0 0 0 0 0 0 0 0 0 0 179574.9 0 0 301844.4 0 0 190981.5 0 0 0 0 0 0 131049.7 0 377.8636_147.2 - - - - - 377.8636 147.2 4 377.8718_141.7 339323.8 0 0 0 390991.9 550428.5 578750.1 338363.9 417148.9 569176.9 627245.1 430969.7 674285.6 794441.7 620054.8 864855.5 840157.6 608568.4 816890.9 814324.3 645105 534890.4 801748.8 577676.4 499819.4 0 0 261332.6 561639.9 560079.3 511726.1 519925.1 476968.5 621100.4 508163.7 426144.3 814241.2 794724.5 741347.5 683797.2 715291.6 596820.5 595576.8 607113.3 590821.8 404905.7 591657.6 537398.3 0 28550.8 0 0 0 0 539368.4 697831.5 640650 297889.8 694355.9 721931.8 547499.6 128592.6 470074.9 403883 290294.5 542657.3 752577.4 760869.3 384860.8 410485.4 396496.7 371050.7 461483 621258.8 0 0 386942.4 452851.7 693238 403945.9 603189.7 597932.9 654861.9 649924.2 779774.2 704079.5 593617.9 838609.8 476574.6 656918.4 564036.7 818540.7 636278.1 818965.7 686810.9 748583.9 610483 0 0 0 0 0 0 399469.9 497878.5 472570.8 701964.2 709467.4 640305.5 530295.9 704244.6 520617.4 716235.5 744871.3 615270.8 743706.1 789616.6 740348.9 668758 351473.9 801416.4 730570.7 802117.4 0 622869.9 537830.6 401122.1 807759.7 512618.5 558405.5 618048.8 719900.6 517368.1 492939.5 788694.8 627080.7 516992.3 70357.5 403916.6 613419.2 713106.8 639789.2 401187.2 573691.1 623888.9 627151.7 0 184330.1 241701.8 0 0 0 522251.3 567277.8 570842.8 542999.4 405560.3 794063.6 672613.5 593336.7 709521.2 270271.8 743436 482719.8 654437.7 489035.1 988054.9 931932.7 252554.3 616840.7 482874.8 600761.6 699357 0 0 850518.6 478144.7 703698.5 497979.9 439636.8 429240.4 635868.5 450577.8 735478 603828.7 560241.6 267272.6 547390.7 506067.7 316343 586346.5 660885.8 476391.1 676234.8 708121.4 580221.9 235452.5 0 0 0 0 0 611876.7 562980.9 637088.2 542474.6 674790.2 688728 465372.9 768299.9 695174.5 558124.7 513625.2 494431.5 821906.4 589039.5 470267.4 794822.9 604068.6 703323.3 744255.9 206282 0 0 650383 421335.6 614276 882271.4 660520.8 471641.1 922415.8 506656.4 585056.1 380467 346288.5 645195.3 698347.7 463200.3 315200.9 384977.5 448893.4 479807.2 305813.3 0 0 0 271793 377.8718_141.7 - - - - - 377.8718 141.7 4 377.907_25.5 2930487.6 0 0 0 1881034.7 2613198.6 2028722.2 5423409.2 2747662.4 1972034.9 9524071.3 3232768.1 3227706 6482459.9 5364215.6 4017205 1035019.3 2432152.4 4912624.8 3459873 1334937 839234.4 4884726.5 1807129.8 2749297.5 0 0 2274952.7 1498865.6 2821162.8 2657435.6 5906152 2487928.7 2462683 7967868.8 4299253.9 4115163.7 2370627.9 2878886.8 6469279.5 2470056.3 9957354.6 7064957 4825170.3 9601767.6 4089910.6 4635850.7 2495816.7 0 0 0 0 0 0 4286222.6 5735047 5957689.4 1374045.6 3491291.8 11119607.3 3438641.6 8428446.9 5059561.1 6548362.6 2854262.5 1812767.1 4579641.8 5111869.1 1619179.6 2147082.2 5116626.2 5262601.3 3740118.8 2070727.5 0 1716744.5 1618342.9 2107074 4186069.5 1494328.3 1710603.5 2430067.4 5996692.6 961764.5 4205096.2 3217199 3537587.7 1497605.7 5245292.9 2049376.3 9156963.7 2417592.2 4718756.4 1507166.9 2461637.8 5366055.1 2626033.9 0 0 0 0 0 0 3624115.4 1199039.3 4946246.2 2336182.8 1327907.4 3403473.9 2248633.1 4865771.3 5291327.7 5175059.5 2661794.7 3196128.1 5870989.2 2659240.3 3766209.4 8877269.2 2366741.9 4129198.5 2133038.5 10520708.8 0 4628936.2 2947027.2 1779410.2 6632598.9 8982731.9 3498774.1 2813257.2 2653834.3 2358500.3 8020281.2 2920523.8 2605216.1 1245107.3 2020868.6 3035029.5 3199453.4 5042215.1 2657947.1 2968051.9 3150578.4 2240742.4 6485984.5 0 0 0 0 0 0 5640842.4 3485936.5 6733289.1 5137830.6 1052161.4 2792255.1 7694047 4496856.8 3236622.6 2271328.1 811809.4 4319445.6 2368412.5 10680963.1 2794159 1471504.7 1283253 4980679.2 8787343.1 2175339.3 3635552.9 0 0 2571686.5 4063871.9 2436040.1 2257118.7 4717698.1 2540773.2 3238466 4785237.7 5789442.6 3259302.2 1840911 5536794.6 5425767.8 6721142.3 619349.2 4268615.7 3317606.2 2417153.9 1913073.1 3760542.5 2682350.6 0 0 0 0 0 0 2003705.1 4154742.4 4259165.6 4658597.1 3401108.9 5189826.9 1571692.5 1722251.8 6025785.7 1723869.8 2608435.4 14689276.4 2080896.3 3450056.1 3895537.8 6462804.9 2205155.6 2942722.7 3684830.8 2914249.9 0 0 4689797.9 3414462.6 2192142.3 2862273.6 2610771.2 2503929.4 3141501.8 7022908.9 4051981.1 5163693 0 1569847.7 3426977.1 6660687.6 5461776.7 2180674.9 2593026.9 3168982.8 3584600.4 0 0 0 2946650.9 377.907_25.5 - - - - - 377.907 25.5 4 377.9762_32.6 0 11808822.3 9414661.1 8433572.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7333176.6 6030636.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7910895 7018523.7 5296689.7 5943985 3901654.6 3575915.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5923417.6 4252791.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9660055.6 7015444.3 6501475.3 4243707 5705640.1 6159272.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8624378.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9223078.9 6940161.1 3019115.2 5341472.8 4724288.6 5811381.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7247528.8 7302663.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10719800.8 9707183.9 5133798.4 5698605.7 5637633.6 6109310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6302666.5 4507420.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10970394.5 8382555.5 6260805.3 0 377.9762_32.6 - - - - - 377.9762 32.6 4 377.9925_25 5471295.7 0 0 0 1112204.1 1043046.4 3265041.4 2906183.8 4109077.7 1325654.5 1713349.1 1379409.7 1406339.3 1869318.4 937345.9 2946406.4 2020016.1 1086268.8 3646245.5 1179588.2 1594254.6 3597715.4 0 3338177.5 5963385.9 0 0 1609199 1116334.6 2025190.5 1581864.4 8696146.8 3797744 3745600.5 922517.8 3091507.6 1393436.1 1935695.5 2044402.3 1365398.5 1391836.1 2081800.7 1552425.7 1357313.3 5396186.1 8419675.8 8692635.2 6011292.6 0 0 0 0 2015092.3 5378502.5 3331988.6 3156662.4 2067201.2 1736829.7 850491.1 6790731.6 2352837.6 1822265.5 860210 1121013.6 2221661.9 2330216.1 1751843.5 2317979.5 6957957.1 8261602.1 2815850.4 7597810.3 2849565.3 7334580 0 1645868.1 2069230.3 1616153.8 4186833.4 1833796.7 5214234.5 2008773.9 1688100.2 896147.5 1041716.3 1933225.5 1773294.6 4500577.9 3024417.4 0 1059004.5 544125.8 762987.2 602707.9 1433241.2 1699067 809949.3 0 0 0 0 0 0 1446198.8 538283.4 1655512.9 1470131.2 1329558.7 7202464.6 3064237 2175167.8 5566086.4 1184529.3 1292166.4 1294155.5 7936765.1 4200595.6 3991329.3 7174903.1 2936904.4 1658715.2 2178707.6 927726.1 0 3334009.6 1689526.4 2333378.6 3151398.6 1878434 1049394.1 3827205.8 1698976.3 1838015.7 1960929.7 3168393.2 487555.6 1389610.7 0 902087.9 2653267.1 1735018.9 8215231.5 2427626.9 709161.3 4334514 2193399.2 0 0 0 0 0 0 2511956.5 1463318.5 0 1772951.5 2567072.3 1859360.5 7716427.6 3215663.3 473659.9 6674296.7 1718714.1 715171.5 3149646.6 1783343.4 6834853.5 1425716.1 1804355.4 613813 3106449.5 4777843.2 1041942.8 0 0 0 1464335.3 1392006.7 1814823 4180744.7 3507726.1 1939948.7 593190.7 5245177.8 1722345.4 5889760.3 4321707.6 1317998.3 2262946.4 1651642.3 1338107.2 3376806.6 1879549.5 1331197.7 8313891.8 1036711.4 0 0 0 0 0 0 7571770.4 642252.8 1309888.7 3938527.7 1251239.6 1167676.2 1242127.5 1751644 1594422.3 830580.2 1594466.1 7122335.9 1828134.4 594700.9 3608090.4 2029977.4 1652141.2 1976102.4 2903600.5 3838060.5 0 0 7647054.8 2134134.8 3413402.2 1807235.3 1579727 2451961.3 4743072.8 2796868 2464722.7 4552027.6 0 416071.9 1669598.4 1940726.9 6375457.3 1694941.6 3014989 1118394.3 8058313.2 0 0 0 858955.3 377.9925_25 - - - - - 377.9925 25 4 378.1009_45.4 1884520.6 2350194.1 1465352.6 1414943.9 1212515.6 5646405.9 8381670.4 5280725.6 2394832.9 0 2325169.5 0 2979553.2 3278474.6 6373638 3623747.8 0 1875606.9 6952941 1522686.5 0 6575594.8 7755069.4 0 2772570.5 1422212.6 1580836.4 4611992.7 5219518.3 1799311.1 0 5389693.9 3767090 0 7806424.2 3260831.8 0 2885120 10225042.3 6062813 3628179 0 6625918.7 2115436.9 0 8241408.7 5450287.5 9762002.6 1940242.6 1743227.3 4172617 4077182.3 2043176.7 1931743.1 7194795.9 10144447.5 3307340.4 3493350.1 6168545.1 1557489.7 3022694.5 3675698 8571292.5 7648554.8 3069177 5339020.7 926384.1 3495527.8 5588322.1 1309279.7 3214644.9 251300.7 5415219.2 7636867.8 2390474.4 2750000.9 0 5508391.6 1302277.3 1012885.1 0 913256 2582129.1 1966759.5 5087983.2 896572.7 4090158.8 2817972.3 2044976.3 1086524.9 12944053 0 8515661.3 8239482.5 2232126.7 1550247.4 454430.2 1794352.1 1934028.3 3838740.3 3583354.9 2558244.5 2366160.1 2091737 1626768 1229271.9 1475443.2 1321306.6 1139313.7 982433.4 3722118.4 8705766.1 4029612.3 3574989.9 0 8459725.9 2609676.5 3099838.4 1476587.8 1559884.4 2334814.5 3401695.5 3578149.3 2501882.3 1436327.8 5484219.1 5521763.6 3279758.8 0 1023340.7 4276450.3 13465330.7 4349662.9 11930401.6 3673408.9 11638514.4 1434422.4 0 1635917.8 1188452.3 2456135.4 9882501.8 2125959.1 3883494.5 2781146.9 5307142.3 2538774 2525790.5 3037397.3 2192245.5 1405444.5 1930755.6 2375706.2 301793.6 2849353.6 5708938.7 2265565.5 5662914.5 3973663.4 3279677.9 8349510 4195590.7 1305146.6 2906926.8 836984.9 15843886.6 1290291.1 3473909.2 3274688.2 2329247 2387803.8 1804320.2 8217741.6 1402732.2 1842754.3 6865670.1 1415137.5 3499148.7 2722172.7 4338380.4 3343718.6 10106217.5 3736132.9 6758942.1 805422.3 10670264.7 2012863.1 2178624.1 2750094.4 6549749.7 3894858.4 8920213.1 4456194.2 876142.2 1335287.4 4536245.2 2381815.8 2306071.5 2653388 3523291.5 1873115.5 2074344.1 466289.8 2218237.4 6507416.5 681636.9 4796374.7 2865318.7 6687290.7 3694416.6 1891983 1527470.6 573032 1896814.8 2775039 1986369.8 8070097.1 131139.3 2528920 6442756.1 3941335.6 5101476.9 1400458.5 1167307.9 1798950.7 12047094 1658126.2 2942158.2 4804319.8 7791002.1 0 7871375.6 3572168 4666352.8 5234516.4 1648215.5 1470462.1 14240043.5 5665080.6 2686775.7 6692724.2 2537362.9 3621112.4 1651315.1 1942051.4 3773207.7 2837520.8 378.1009_45.4 C01310;C03451;C04794;C05193 4-Deoxy-beta-D-gluc-4-enuronosyl-(13)-N-acetyl-D-galactosamine;(R)-S-Lactoylglutathione;S-D-Lactoylglutathione;3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine;3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose;12-Hydroxydihydrochelirubine;12-Hydroxychelirubine M-H;M-H;M-H;M-H Multiple NA;InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N;InChIKey=DLGJWSVWTWEWBJ-WOEVINSUNA-N;NA 378.1009 45.4 2;2;2;2 378.1244_59.1 0 2300873.2 5406794 5350683.9 0 0 2659565.7 604593.1 0 0 0 322056.6 0 0 0 1001884.1 0 0 1096957.6 1103989.1 1230507.4 0 978224.9 0 709619.5 4284432.3 4602805.2 0 0 0 0 3841868.2 3196048.8 1234600.5 0 1656367.8 1285303.9 1230242.8 0 0 1941781.6 2691549.3 2419293.1 2203323.3 1348631.5 2685054.8 0 0 5063535.5 5090046.1 2101401.2 1388354.2 3772339.6 3881194.9 1199454.4 0 0 0 0 0 254473.6 0 0 0 0 995138.2 0 1737869.3 0 0 0 0 1349770.6 0 4220151.8 4680737.7 0 0 0 0 1854699.7 1158521.6 0 0 0 0 0 4332588.5 2777884.9 3267660 0 2518628.9 0 0 0 235867.2 0 4829712.4 4103463.7 2029894.6 1971131.3 4751305.2 4359064.8 854870.8 0 437039 0 0 975380.8 0 0 3274944.3 0 3919453.8 0 0 0 0 0 0 0 0 0 4740133.9 0 1036896.4 333024.1 0 1173749.9 858224 0 1679976.5 2239489.8 1459327.4 0 1697060.9 0 0 3003595.5 4340617.1 938411.9 0 0 2125128.2 1028787.8 2433205.4 5366512.2 5715966.6 2244019.5 1856706.8 3717014.7 4345658.3 4550451.6 0 2340417.1 1343899.3 0 2549259.1 246096.5 0 0 0 0 0 0 0 1146416.3 0 0 4790374.5 604890.5 0 0 4345393.9 4890204.1 2510942.5 736029.6 0 2086877.8 0 892565.3 0 605988.5 0 0 1229591.7 0 0 0 0 0 3190500.8 0 0 0 143853.7 5238805.2 5279285.6 1645931.5 2128450.2 4603910.8 4342514.2 0 0 0 0 1686828.7 0 0 0 0 0 2326139.9 1156322.2 665223 859635.9 0 2604923 0 812364.7 0 614262.1 4700358.7 5067334.1 2048157.8 0 0 513586.5 0 1572307.8 0 0 0 0 0 760997.5 0 0 0 0 0 0 0 5413014.4 5233667.8 2504128.1 0 378.1244_59.1 C18939 Fluotrimazole M-H Unique NA 378.1244 59.1 3 378.1897_189.8 0 0 317639.2 327467.8 112471.6 0 0 0 490424.1 0 0 0 209002.9 0 0 0 0 146489 0 0 0 0 0 0 0 358546 396672.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276961.4 212451.4 0 215902.5 389982.1 357015.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43365.6 374720.1 371405.2 0 158588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278166.3 0 337622.1 314131.1 318228.2 272241 0 0 0 0 0 0 0 0 0 0 0 0 0 186736.5 108393.7 0 0 0 0 0 288464.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475091.9 378724.9 152129.2 233112.7 303475.6 286451 344442.7 405251.5 0 254532.5 0 0 0 0 0 0 0 0 0 169520.9 56997.7 0 0 0 0 0 0 313235.4 185961.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263008.9 0 0 0 468410.1 323641.4 0 212646.1 213512.6 185342.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411630.9 0 0 0 267717.3 237866.4 209660.4 0 0 483393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.1897_189.8 C10299;C10319 Echimidine;7-Angelyl-9-echimidinylretronecine;Heliosupine;7-Angelyl-9-echimidinylheliotridine M-H2O-H;M-H2O-H Multiple NA;NA 378.1897 189.8 4;4 378.2005_102.8 0 0 0 0 135916.1 0 45464.1 109437.6 287693.1 231857.9 0 0 114836.9 72818.3 100423.1 18845 104689.8 182753.7 0 66.8 0 54296.4 33324.7 0 98619.1 0 0 0 35310.3 0 0 80542.6 0 0 83747.1 0 0 42937.8 27243.5 0 114338.5 41217.2 17646.8 0 91143.7 350166 34896.8 23203.6 0 0 0 0 0 0 114644.3 0 0 64570.1 43275.5 84140.7 0 0 0 61866 0 0 0 0 0 66030.2 0 0 0 0 0 0 51696.2 0 0 0 0 0 0 0 0 134927.6 0 0 93610.2 0 0 0 0 136580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57523.3 0 69584.2 0 101784.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77344.5 0 0 0 0 61752.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84078.9 0 0 0 0 0 0 0 0 0 0 0 0 47454.8 314071.3 69480.6 0 0 0 0 49708.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67738.3 0 0 0 0 0 378.2005_102.8 - - - - - 378.2005 102.8 4 378.2395_262.2 67675359.5 27472732.4 32793488.4 30203789.5 32243310.2 24915654.3 17795134.5 21299124.8 30440181.5 41084829.3 31776568.1 33535226.8 33245593 22434394.6 26944239.1 29569915 32280547.7 36145146.1 50044560.1 44443908.9 48128359.8 34504801.6 15750625.8 34553461.9 42738922.6 33429969.9 30352128.2 42820009.4 45734229.5 39848001 41295092.2 31187392.9 45563705.1 57925579.8 34450998.8 45009027.1 43879037.7 41390943.3 18279933.3 56558276.3 7113236.6 52690476.6 17213625.1 50266000.9 57907252.2 24993158.2 51161891.4 29173276.9 37764502.2 38532688.7 32837184.2 21409999.8 29986018.5 30608552.2 25856297.9 29625227.3 55433842.8 45426950.5 32927794.8 41749470.7 34669222.5 34241747.5 25837213.1 26143408 28290857.4 45266996.6 8972546.9 29691728.7 48007153.7 55682487.2 44614106.4 49184918.3 24643584.5 48822784.1 34525780.7 31362251.2 13769320.6 30641372.1 52994166.7 57550488.9 42716581.5 42740985.3 49197649.5 33647957.8 29937151.7 5141556.7 40297033.7 20397409.9 43138006.9 53123757.5 22105615.1 33178672.3 30088305.8 44113805.3 50898879.2 48679065.1 62266428.1 32857416 31221405 22779820.4 19066073.6 23761485.2 23305488 19143418.7 55996095.5 40116599.1 46292685.3 44447671.8 51332841.6 45183562.4 23839890.5 35607171.7 42838968.4 33616083.4 60466240.3 20789356.4 44687948.3 41871137.5 56522115.4 44883178.8 8876336.3 43850465.9 43899241.9 28374864.5 46922822.7 65706672.2 39640796.9 31934510.4 44571675.5 38855562.8 28035618.2 53798065.2 54140958.3 53745189.6 36256726.2 36570120.8 37908177 21765782.2 44526542.6 61795199.4 28955350.7 53049059 12305570.5 9884123 39437622.3 39443309.5 32404720.9 31534238.8 23681294.7 19982626.1 30551534.8 33359997.8 22499444 20794507.6 30336217 20173455.6 47068433.9 37326359 33070437.4 42796814.8 31245826.7 22866440.3 37279787.5 58897166.2 41195154.7 35728005.8 45914023.5 56340059.4 31396162.6 33807048.7 45099732.2 24157501.2 28521147.9 38302578.8 37510880 24620089.4 57689711.9 26077971.5 61107313.3 32508862.2 43342905 26409035.3 33933419.2 69853904 65247118.7 37490375.3 37384964 34125048.8 28563424.3 47592510.1 2279616.6 35234681.1 48664863.6 67361542 51964319.3 38254579.9 41748665.6 10828889.4 19873906 20304822.2 28247174.9 31093622 66139950.3 42637753.5 22825443.2 36444700.9 42453073.7 49182196.2 26949440.6 38864341.9 35487605.3 35611570.3 30726289.5 23248093.4 47208525.4 44939775.5 73279493.1 46380536.9 35882687.8 33516295.8 34607133.4 56152654.4 31496914.2 31512802.6 46501898.3 50884958.8 40838010.4 32843924.6 50873756.7 22047630 72310863.5 35719630.6 33663583.8 42793862.6 11468735.4 45107885.5 6828823.1 58285370.7 40696261.7 44932225.7 7168574.1 43779013.5 20343194.3 32779322 32945459 22756554.6 34103969.2 378.2395_262.2 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 378.2395 262.2 2;2;2;2 378.2415_179.4 3609741.2 4614332 3604996.9 3547058 2780610.6 2684381.6 2393539.4 2138805.7 2296537.3 2654736.2 1929548.7 1961085.1 2244231.6 1975078.6 1816093.1 1885341.7 2011954 2350597.8 2167352.7 2207455.2 2432707 2152649.7 1995668.4 1900539.5 2394856.1 3604897.9 4043351.3 2358471.1 2624130.2 1960657.5 2173236 2385953.3 2079521 2099906.7 2489168 8331434.8 2006567.3 1863364.6 2019349.2 2443495.4 2115282.2 2894979 2567013.2 2396750.6 2702853.3 2475263.4 2624713.4 2211404.2 3655337.3 4130578.6 6414622.5 4942133.4 4533831.3 5138494.5 1856663.8 1456398.7 1404654.9 1351010.4 1548350.9 1646948.9 1512773.3 2477741.8 1509749 1516431.8 1262608.3 1686038.6 1326804.9 1387418.6 1756090.4 1792993.1 1371302.4 1723777.1 1929996.1 1995299.6 4878427.5 5655597.2 2288319.4 2628803.8 2402688.8 2205113.9 2164387.7 2013122.2 3486433.3 3276824.4 1746782.6 1685764.3 2124642.3 1893855.1 2805863.2 1891232.1 2645489.1 1871656.1 2843948.8 3053723.2 2730003.5 2384138.4 2507100.1 5880273.5 6298638.9 10660382.4 5548066.4 3833365 3876651.4 1385399.5 1869812.6 1427814 2242864.9 3579665.6 1980515.6 2438041.6 1768469.1 1859904.6 2243559.5 2233678.5 1882542.6 1864925.7 1561163.8 1646272.6 2935108.3 1713889.2 1737162.9 1674463.4 2576582.1 4676953.2 2363223.9 4715860.7 2333289.2 2035490.9 1283164.8 1870900.8 2149080.3 2623986.3 2933709.5 2637141.2 2890271.3 1522978.1 1933713.9 1266356.1 2031192.3 2467773.7 2686463.3 3073353.3 2664793.2 1854594.3 3106713.3 6707850.3 7919288.8 7988530.5 10295695.8 7743363.4 8199321.4 3693675.9 178341.6 349124.9 1363575.5 955289.3 1074865 1235656.9 1060931.4 2696207.3 1714049.7 3402469.1 594012.4 1446213.4 713808.1 2342372.8 2578569.9 3276794.6 1181502.2 1200626.7 2066661.5 1245798.6 430658.8 5928882.5 3534148.8 2004032.1 3052120 2187532.1 2993125.9 3092256.9 3079879.7 1825866.2 1580746.5 4076568.7 3895711.3 2733895.2 1904506.1 1728734.1 4170944.7 3470683.1 3884658.2 2737077.1 3026726.7 5123744.5 2757973.6 2985655.8 6030656 3656040.3 6966684.7 5613467.4 5264630.5 5242608.8 3467972 1331449.8 744035 2048238.4 3006155.1 2881102.1 1735653.2 629781.7 3034701.7 2980891 5407851.4 2046026.8 1887511.5 1713723.5 3618622 2249189.9 647735.6 1365269.8 8566625.9 3679318.4 4639323.5 5284521.6 2158362.7 3391020.4 1613029.6 1246263.7 1318274.5 4072468.8 3582473.3 5427184.2 838274.5 423098 0 1569368.1 1632257.6 2486010.9 1083482.5 2047032.1 1173824.9 2078619.2 4309915.8 5041010.5 4922296.6 5627899.5 2354951.7 378.2415_179.4 - - - - - 378.2415 179.4 4 378.2726_266.1 6045480.5 4189380.9 4719112.2 4533884.4 4510462.5 3948029.5 2349381.5 3922331.9 4238802.2 7766729.3 5393774.7 5461719.4 6781592.6 4899001.4 3033652.1 4632955.5 4455747.2 4865172 4084824.9 7522096.1 8598362.1 2865030.7 1815693.6 4421158.8 5195332.8 4195977.9 3943517.3 0 9629337.2 4551299.8 5404392.1 4002555.6 4461225.9 5184540.4 4530856.8 3100166.1 6292716.1 5822400.9 2274885.1 10252425.7 1865586.1 9515915 14538822.7 5351390.8 4731911.4 2997677.8 5136837.7 2355939 3402681.6 3314211.7 3549510.9 5306739 6868501.7 6278489.6 6351910.7 0 8142403.9 7064811.5 2703390.1 0 5104475.2 4269784.6 0 0 4618849.2 11199152.4 0 0 0 0 0 5195780 4835527.3 4124011.7 5771862.7 5493396.1 869978.8 2368039.4 5875105.4 5233759.6 0 3798146.6 5371230.9 2749607.8 0 1127396.6 3243519 3906981.2 3830015.1 3167905.3 2538581.9 2760640.8 2922071.4 3075980.8 3634740.5 4791401.7 9932111.4 4745865.6 4468283.4 5116073.4 4592982.4 4006991.8 4111716.7 2017441.9 7511186.4 3628961.4 6015379 5895535.2 5394045.8 8100974.9 3085660.9 3547076.3 6363833.7 2398166.4 8291813.6 2042012 7098665.1 5662990.7 7154824.7 9578542.1 439083.8 7713218.9 3416398 4034459.8 5223623.6 7866215.2 6769705.9 2792011.3 3792346.6 4240479.8 1397284.6 5322371.6 9186272.8 5054586.2 1579075.6 2897382.1 4167537.9 0 7736576.1 4893325.5 4233567.2 3755073.1 1034904.7 1754247.8 6884323 3984487.6 4906414.1 4670061.8 3298946 4152800 4366662.5 4827861.3 1393714.4 1733867.2 7850867.4 3644817.1 2764861.7 4729993.6 4163910.1 6320807.1 2599128.9 3310065.5 3272917.4 10168389.8 5146177.4 9285094.3 4825303.9 5442083 2409640.9 2174883.8 6347761.1 0 2140918.1 5073239.1 5003682.7 3423000.2 5705911 2871875.8 8474800.6 4357489 1952286.9 2916673.3 6139520.9 6981157.4 8372944.7 4269321.2 5256467.3 1685784.2 4013476 7668494.4 857270.8 3471574.2 6441960.9 8179809.1 5917267.9 3491636.2 6351121.9 6716813.1 4999724.4 5267320.5 4755822.6 4670531.4 6711291.7 6536489.9 2932356.3 4622962.4 5634841.6 3691061 3515238.6 2142019.3 1993506.2 2725109.9 4949568.7 2315872.9 6885372.1 2038858.8 12438068.2 4616442.5 2398377.1 3013623.9 9357085.8 5022383.3 4118035.7 4499945.6 6059341.8 6357408.2 4753191.8 4877596.8 6372116.8 3032107.5 6139742.4 5182301.6 3140387.9 7720086.6 0 3876410.5 839053.3 7807365.3 4429220.6 5009867.4 1092679.1 8116772.2 5016868.1 5172359.9 4591039.1 4368074.9 2941076.3 378.2726_266.1 - - - - - 378.2726 266.1 4 378.2732_98 0 0 0 0 29516.6 109170.8 43811.1 81895.4 38756 43973.4 0 0 0 0 0 2272.6 31407.6 33451.7 0 58995.9 143794.6 60304.6 35671.7 162705.2 225772.5 28436 49654.3 0 0 0 27648.8 72682.7 0 126355.4 9336.4 0 143210.8 211236 0 0 13264 0 0 47480.2 18576.5 90517 0 0 76216.2 0 4056 62576.3 25109.3 419861 23835.8 0 22957.8 29612.8 22566 0 79021.4 66791.3 0 0 57917.9 75760.1 0 0 0 0 0 39628.2 45144.7 40851.6 26530.4 0 42735.7 46014.8 45937.7 34010 0 34222.3 41435 30346.8 0 25890.1 0 39283.9 64348.1 0 26274.4 0 32142.9 23815.2 0 40423.8 55036.5 23287.7 31276.8 33816.7 13771.1 0 0 13382.3 58895.3 97795.7 36544.6 111505.9 49214.6 70913.1 0 2047.2 0 11016.5 40169.3 0 83478.9 73647.2 122265.3 165607.3 130235.1 75891.5 0 29595.3 102449.1 104941.1 66950.8 0 0 100478.7 0 0 134891.8 0 21664.1 0 0 0 162231.5 101036.2 58094.3 0 46224.3 93687.2 34956.2 139554.9 0 1281.3 22081.9 0 153376.7 0 58123.3 0 152994.8 11990.4 60613.8 9262.7 0 0 119339.2 124964.5 57560.7 98979.1 0 5886.3 908.5 0 0 79068.8 85078 0 114492.8 14706.7 0 0 61289.1 0 0 5840.5 28913.7 0 0 77503.3 13522.3 181424.6 0 106899 0 0 100436.2 8105.2 108935.4 19864.8 0 0 17339.3 0 49337.6 0 0 0 0 0 57033.8 0 62730 107914.1 0 63415.5 0 46845.5 54794.9 57563.9 178493.8 0 54151.7 49139.7 43908.7 42249.8 78930.4 72055.5 0 0 0 163980.7 0 137873.3 0 0 60920.8 0 25194.8 0 0 0 27914.5 119620 103640.8 83686.3 67603.5 107406.8 7477.8 0 0 0 0 378.2732_98 - - - - - 378.2732 98 4 378.2828_249.2 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1711524.9 3477300.9 0 0 3624070.8 5880852.8 4138108.9 4863960.2 0 2365252.6 4408441.5 3330482.9 6413190.1 4079685 3276690.1 2056357 4931422.9 5268985.3 2890117.3 4976958.7 4975950.1 3711605.6 4272697.1 2541879 0 0 1962811.9 2825255.2 3103081.5 0 0 2398596.2 2904052.4 0 4458785.6 3308742.1 3262683.5 0 5650136.8 4179796.2 4990096.9 0 6011218.9 2787628.3 0 3622320.7 7694470.2 0 4764000.9 2993289.4 2918883.3 0 2286305.7 4280286.1 3717792.5 3474596.2 2921279.1 0 4449056 3750695.8 4147236.4 0 0 0 1764906.4 8190768 1459938.2 2387747.8 0 3502388.2 1921717.6 5312352.2 2760734 0 3350296.1 2219637.1 378.8176_23.1 C14201;C14202;C14367;C14369;C18115;C18120;C18121;C18122 224455-Hexachlorobiphenyl;PCB 153;224466-Hexachlorobiphenyl;PCB 155;223355-Hexachlorobiphenyl;PCB 133;223366-Hexachlorobiphenyl;PCB 136;345345-Hexachlorobiphenyl;PCB 169;233445-Hexachlorobiphenyl;PCB 156;233445-Hexachlorobiphenyl;PCB 157;234455-Hexachlorobiphenyl;PCB 167 M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA 378.8176 23.1 4;4;4;4;4;4;4;4 378.8393_35.1 3285431 0 0 0 1088708 1361265.4 1404279.9 2491262.3 983462.8 1379452.6 995252.4 1091266 876139.6 1127664.1 1996742.2 1709665 1667824.7 1091067.7 1484448.1 1120902.1 1075781.6 2092250.2 1848821.1 1545053.3 545693.5 0 0 1966418.7 2687267.5 1413064.2 1611879.3 837353.1 888312.4 1134824.9 1593611.5 1311117.8 1184022.3 1032470.2 440403.2 1051346.6 1079069.4 2744992.3 1512605.4 1937201.5 1318148.4 1578967.6 1849591.1 1273620.2 1061102.2 0 0 0 0 0 873764.2 1004552.8 1415886.1 1425563.3 1413897.7 1285692.4 2153632.2 2197213.2 1605269 1434627.7 2605467.7 1406310 2126286.6 1656384 1048613 0 1628147.7 627072.5 1495926.6 1618879.9 0 0 1948745.3 909145.3 1123892.1 666697 875354.7 1614277.7 1732684.7 1146387.2 1620054.5 1379998.6 1574992.1 1250580.3 3003348.2 1187812.2 1431028.3 1188216.2 1877391.3 2120827.3 640353.3 661076.9 1687207.6 0 0 0 0 0 0 1691741.3 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983542.6 784715 788202.5 669882.1 1750741.8 2160644.7 1075845 1086890.3 931601 831968.3 978606.3 1141717.2 785715.1 733151.9 597509.7 542010.8 472998.6 557195 580455.1 820131.8 855418.3 557705.7 853904.5 686092.1 750868.9 972966.9 824895.6 856401.7 994141 1122115.1 864840.5 660537.8 817644 657848.5 773919.1 635177.4 871515.8 1766814 971108.7 1054016.9 459860.1 887136.4 963075.9 962273.2 762609.1 1148273.5 1089183.1 997430.5 839342.8 1218209.8 1404979.7 1533172.8 801452.4 378.8651_109.4 - - - - - 378.8651 109.4 4 378.872_34.9 0 0 0 0 193554.3 175948.8 227858.6 243166.3 145456.3 257841.7 238774.7 103019.1 248327.7 318979.2 197948.7 131570.9 114244.6 76479.5 227837.4 267434.5 425061.1 175614.9 164105.9 306146.5 107844.2 0 561072.1 264758.6 237614.1 154995.5 234503.7 304196.3 92711.3 90582.9 52125.5 268211.7 404282 226749.9 502543.8 320296.4 342154.8 277862.2 224735.4 380579.8 493353.6 234108.5 193002.9 278338.1 22659 0 0 0 0 0 233198.6 214798.7 211239 231999.8 538549.6 180920.9 267656.3 365560 221974.4 212500.1 290272.3 136590 224437.2 135388.6 264138.2 265303.8 252285.1 206922.5 169252.4 0 0 0 482802.3 258266 292298.1 215884.2 246923.7 393241.1 165377.2 152234 175906.4 132295.9 109226.7 268444 147828.6 154594.9 126337.5 107004.6 0 210164.3 247117.5 299984.7 146085.4 0 0 718945.6 0 0 0 189580.2 102886.4 266222 242141.7 189785.1 357379.7 253792.8 367599 472725.5 330146 90417.6 249608.6 205630.4 209022.5 130165 299899.2 314573.8 179886.3 193947 186426.9 39637.2 350309.3 278820.2 296658.5 227778.2 197113 256723.9 92857 37719.2 284793.6 184049.2 345161.1 137781 692290.6 79182.2 160134.9 162665.1 289281 250792.6 234247.1 252397 260571.9 458034.6 0 0 0 0 0 0 59787.5 180081.2 181028.1 208236.3 336285.5 138623.4 0 244282.6 208699.5 98592.5 242483.8 319617.1 117259.1 240691.7 277142.6 0 264964 144997.3 220935.4 212772.8 377331.6 179540 0 583861.4 273092.7 304920.2 346547.2 213659.3 470846.3 164629.3 361770.1 376780.8 58326.3 336093.7 205369.8 13999.6 249045.4 140225.9 281955.2 348458.5 27479.4 174512.3 282326.7 250465.7 0 0 0 0 0 0 500931.2 223819.9 238047 146556.2 160279.3 288411.9 0 28319.5 0 0 441407.6 0 189037.6 231353.4 209091.9 308267.6 397133.1 325755.6 0 0 0 0 0 305162.7 70585 233598.6 178086.9 352958.7 0 0 0 137063 34479 252254.2 0 0 0 0 220492.8 0 0 0 0 0 0 378.872_34.9 - - - - - 378.872 34.9 4 378.8738_140.2 0 205672.4 0 224485.9 118415.2 86444.8 75337.1 190143.3 65710.5 261132.4 178891.6 161025.7 68894.3 189197 155233.7 161840.6 110350.5 96203.5 108764.2 233951 120323.1 160970.1 83702.3 177344.8 144329.4 0 161732.4 286891.6 80424.8 152166.4 119987.3 276406.5 106483.9 147598.9 70561.9 300981.6 146451.1 164268.3 160963.6 94745 184205.1 89347.1 258718.8 134127.8 148550.6 299515.8 222961.3 118847.5 74103.5 200763.4 0 0 0 0 106030.3 207383.4 218428.8 110096.1 159650.3 117672.6 166926.9 0 140240.3 223078.1 142176.7 77270.2 71351.8 89278.2 72958.5 86294.5 240437.7 157773.5 126505.5 0 0 0 111779.6 0 122757.6 187922.5 86054.6 157416.5 280964.9 42658.1 85270.6 141078.9 200328.5 210731.1 166353.2 194514 96927.5 170531.2 336453.6 103507.4 178103.3 233191.3 220818.4 131967.1 0 271435.1 0 0 70929.8 117191.8 151448.6 168730 41462.3 221152.8 119313.3 135446.8 179045.2 93911.7 165115.2 228751.1 189513.5 247848 218780.1 291390.4 161413.2 85887.1 260530.5 237483.4 342614.8 108908.3 77377.7 143621.4 50746.2 183853.2 147932.1 94781.4 180816.9 252885.4 163590.7 168583.2 195146.8 164611.5 60012.8 0 105263.9 127131.5 221522.5 129079.3 204888.2 128906.9 146734.8 112055.8 84004.5 0 0 158192.5 111068 199409.4 114150.7 51857.6 188668.1 98070.5 149834.6 184749.6 282239.8 161953.3 165907 128795.5 31703.1 162954.8 95482.6 173695.9 153314.2 265839.3 175568.3 112879.5 138031.7 132261.8 235005.5 144667.7 128534.9 224737.7 69448.2 159636.6 233043.8 168310.1 157283.3 160637.2 223845.4 76447.3 301472.1 227051.7 129298.6 84182 337907.7 89959.6 104884.5 159012 171919.5 67321.9 133320.9 160717.6 0 0 290121.1 194335.1 0 0 95137.1 158565.3 109152.6 85162.9 218891.6 0 0 21573.6 0 0 0 0 84435.1 171378.5 83109.2 138397.8 235593.4 176540.1 0 0 0 0 0 128373.7 204452.1 234888.2 181765.9 305860.1 91090.1 153140.5 0 209741.3 145818.3 89811.7 153044.2 0 0 0 266445.2 210721.6 0 0 0 0 0 378.8738_140.2 - - - - - 378.8738 140.2 4 378.8933_23.8 5777328.6 3452805.9 1811111.7 2248318 4801033.5 6135446.5 5041340.4 5190095.9 6034101.4 4003334 4572059.6 6301735.8 4687170.1 3560357.9 4662925.8 5361368.7 5691936 5213066.3 3948713.4 6241459.1 6367681.9 4482665.4 4493724.2 4996576.4 6128401.4 2435118.1 1813282.2 3869525.5 7941212.7 4633209.2 4749760.1 6458705.1 4837048 5345173.1 4341488.2 5004959.2 4520866.1 6361373.3 4714066.3 4105664.4 4246896.7 5291559.2 4668073.4 5993239.6 5631154.9 5192464.1 6277809.1 4781261.4 2493281.3 2028584.8 4550183 2296583.2 2380109.2 2066855.8 4542105.8 6076532.9 5387298.6 5888079.4 5230198.7 6040804.8 6345582.3 3747476.1 6047274.5 4272340.9 5811588.3 5411520.8 4272131.2 5753493.1 5872579.1 5683731.3 4252281.2 4872833.1 5378869.7 7256259.6 2210070.5 2424197.2 5406182 5980656.2 6162035.6 6199639.1 5033079.7 6223170.4 6424073.5 5456824.6 4559710.5 5540252.5 5170063.5 5417389.9 5646382.9 4070052.3 4507759.5 3672014.5 3782812.1 5776885.9 4834662 6278585.5 4807752.3 2610524.5 2631248.6 1679463.2 1765067.2 2405848.4 2539811.9 6609402.4 7347916.2 6067934.5 5690522.2 5081543 5375533.7 5738710.2 6037695.5 4968707.9 5538662.3 5984098.6 4998730.4 5667067.3 5134671.6 4538813.4 4616065.4 5767342.9 5223413.7 5319162.7 4940848.4 1877752 5195682.4 4834075.1 7168615 5444889.6 4756722.7 5497146.6 4307004.4 4587477.4 5316127.1 4529723.9 4063875.4 4303227.8 5154340.8 2140802 5471364.2 4572030.2 5424831.6 5139673.8 5393315.7 4489090.5 5117353.4 6537232.3 2700577.3 2466718.9 1716117.1 1060058.4 2358488.6 1781230.7 4643872.1 4084777.8 5607045.8 4235243.6 4945886.1 4490554.5 3383221.1 6676504.8 4572881.5 5359610.6 4657126.2 5294668.3 4422048.6 6824198.7 5527144.5 5332879.2 5665689.9 7024889.6 5385869.4 5581857.5 5490799.9 2641256.2 2291027.3 4882787.9 5752994.7 5278626.2 5136709.8 5997811.2 5889969.5 5055722.7 5761272.1 5064342 5242059.2 4446193.1 5030590.1 4492212.5 6207926 5722170.9 5194156.7 5905719.4 5142661.6 5382910.8 5619115 5700545 2557147.7 2409200 2481110.2 1825295.2 2199929.1 2288036.1 5425935.8 4436090.4 5065026.4 5242547.7 5280525.9 6007493 5778737.3 4507736.6 7018190.4 5726465.9 6727771.4 5902233.9 5639684.3 6263019.9 5541832.8 4535391.3 5671719.5 5260818.7 5789426.5 6722790.6 2671132.2 2144020.8 5628784 6450571.5 5322763.2 5635881.6 4280595.9 5793362.2 5393887.7 3501735.8 4435636.1 4501774.3 0 5470812.5 4922719.6 4990129.5 4343193.3 5703313.6 4961386.9 5377683.6 5305798.5 2554666.6 2373805.9 1804006.1 4758622.2 378.8933_23.8 - - - - - 378.8933 23.8 4 378.9555_26.3 0 0 0 573755.9 2961503.6 2996456.1 7653243.3 3040793.7 3336518.5 3113706.3 12331676.7 3075975.7 2365919.2 2963827.6 3932845.6 3835953.8 1995805.2 2990929.5 3523587.8 3256174 5883003.1 4925849 6231383.1 1952665.1 2869018.5 0 2025781.4 2662860.8 3361730.8 2369449.1 6808449.7 3389441.7 1818581.6 6123288.4 5316246.5 8270821.2 3468132.8 4104866.8 3171681.1 3261686 3493550.8 7319754.7 3404495.4 1934149.6 1712793.5 2943410.9 4954783.6 2966205.3 5853224.9 0 6462805.3 8960814.6 0 5102812.9 3442443.8 4028458.2 4120485.7 2951500.1 2566444.5 3247881 3545837.5 3122387.2 2267310.6 5964201.9 8541269.2 5929578.9 4206464.1 6780043.7 4372331.3 4367303.3 4170925 3478526.3 1985284.4 5772400.2 1267379 2331568.9 2537435.3 3779768.5 2421582.9 2791943.2 1101954 4663517.4 2808353.1 5894435.6 2457751.7 2652066.8 2694555.8 4197441.8 2373288.1 6503541.7 3137798.7 4043299.9 2142864 2534774.7 3182064.5 6749539 4873875.6 12190587.9 2436140.5 1220819.7 1580844.1 2267365.4 2417728.7 7171633.2 4312718.1 3838100.6 4254772.1 2991314.8 11844439.7 3287709.3 3625030.8 5642285.4 3119417.3 2794386.8 2941443.5 2957670.8 2891226.2 2935568.9 4115851.6 2801078.7 5455005.7 2985175.1 3727529.5 4279992.6 3651698.6 4668317.2 4258920.3 3120521.8 4344699 2871672.2 3044037 3071033.3 3975438.1 3339125.6 3007228.6 2357221.4 3156506.6 0 3492311.8 2671023.6 2969563.1 5316786 3758212.6 3544493.4 3599850.5 4222460.1 3544514.6 3324269.9 14207798.8 0 1059374.3 1951527.7 7386226 3822325.3 3208986.4 3852206.1 2162528.5 2846653.1 3341340.2 2991194.7 1706945.4 4121785 8430991.3 7565479.6 2610704.1 3290587.7 9017185.8 2287580.1 2494046.9 2901876.2 5642899 2433077.2 4833872.4 7206001.4 913259.7 3171373.1 6976320.8 2625362.6 3086655.7 4168987.2 7981740.1 7445797.4 3015430.6 5015208.9 2661622.8 4468724.1 2909207.5 2848121.3 4454779.4 2850895.2 1630854.9 7504498.2 2075720.9 3172582.8 1287085.2 3508957.5 4047985.4 0 5874536 2022588 1749994.7 1668690.6 2073491 3257843.7 6845279.5 2828086.2 3401505 3649094.8 4542142.9 4265795.7 1220290.1 0 2877606.4 3435968.4 3762264.7 3947901.1 2301588.7 2523236.9 4564557.6 11918414.3 5088555.5 4957616.9 0 4388778.9 5405827.9 3649865.4 2436494 6054714.4 3290829.9 3996947.4 4937986.5 10304143.2 0 5322733.3 0 2853519.2 3428213.7 3853057.1 1768562.8 3826009.5 2902824.9 3624647 2407760.2 2390576 7805729.2 0 3118147.7 378.9555_26.3 - - - - - 378.9555 26.3 4 379.034_36.1 0 0 4183573.5 2921297 787852 0 1198770.1 0 0 0 0 0 1226788.6 1593013.5 828007.4 0 0 943948.4 0 1245597.1 337066.7 736750.3 880658.7 0 1566041.4 4784339 4395603.9 0 1915824.8 0 1279582 0 563868.3 1467744.5 1734802.6 1647020 0 1605673.5 1175114.2 824194.1 0 2394816.3 0 1373072.6 0 0 2087088.5 2004540 2566739.7 8227429.3 0 0 7441819.5 4922002.6 546812.2 0 0 0 1403400.5 1340186.8 0 0 0 993614.1 0 0 0 480269.5 925236 2050865 0 1017254.9 1082355.9 0 4142286.5 1830013.3 1000349.4 0 0 3304977.4 0 471503.5 0 801822.7 0 0 0 0 1152000.3 0 1296075.3 0 0 0 0 0 0 3293464.5 3025840.2 0 0 1536121.3 3141534.8 1504416.5 0 0 817771.7 1293114.6 0 0 0 570070.6 0 0 0 815589.1 1629560.9 0 1095872.7 1930227.2 0 0 0 6376117.3 918536.3 0 0 0 0 0 0 0 0 0 0 0 615679.8 0 0 0 0 0 0 0 0 0 3388368.4 4631068.9 0 0 4074753.6 2180349.8 0 0 0 0 0 0 0 0 0 0 0 0 0 858001.7 0 1532886.2 0 0 0 916689.6 0 5232504 1440476.2 0 0 394882.1 0 0 411731.5 0 1773919.5 0 0 0 0 1075660.3 963164.8 0 0 0 0 0 0 0 4673455.6 1742957.2 0 0 3837392.6 3671719.3 0 0 1535622.1 0 1514967.6 2355754.8 0 0 3774133.4 4051792.4 214581.3 0 798948.6 162629.4 0 2043790.7 659788.3 901477.9 0 711473.3 4757408.6 3877472.8 0 0 0 1714218.5 863985.4 0 963550.9 0 517912.9 1274350.9 0 0 340165.1 0 0 0 2006190.6 0 0 4514788.7 1751023.8 0 0 379.034_36.1 C20637 5-(47-Dihydroxy-2-oxo-2H-1-benzopyran-3-yl)aminocarbonyl-4-methyl-1H-pyrrole-3-carboxylate M+Cl Unique NA 379.034 36.1 4 379.1043_45.8 121027.4 0 0 0 0 717075.3 1557591.3 658670.2 0 0 0 0 41542 0 1044525 359944.4 0 0 881363 391525.8 0 790860.4 977277.9 0 349486.8 0 0 458468.1 665930.1 0 0 922582.6 513537.3 0 0 530419.7 0 1006795.6 1428279 564742.7 142489 0 902023.1 378946.5 0 1273872.3 735167.6 946024.2 0 0 0 0 0 0 836876.2 1672256.4 432623.4 467662.3 256018.5 0 528481.2 418877.7 1592347.9 1088602.2 0 708445.4 0 310861.3 787955.4 0 563378.6 0 507325.5 689464 0 0 0 626088.4 0 0 0 0 377797.2 197819.1 738858.3 274140.5 572303.8 571366.7 272953.7 0 1543783.9 0 1457421.3 1248009.8 179316.1 0 0 0 0 0 394039.4 0 0 253633 0 0 0 0 0 0 738230.4 924973.6 725307.9 464454.7 0 998618.1 254606.9 227647 0 0 0 431438.6 375726.8 0 0 493262.3 938483.8 331840.2 0 0 601847.9 2314653.4 529849.8 661456.5 529946.5 1866439.8 0 0 0 0 0 1507384.3 0 505755.1 0 721254.8 0 0 1181132.6 0 0 0 380091.7 0 0 981028.1 491061.7 658092.6 676524 628281.9 1277627.6 686546.5 235422.8 509731 0 2533596.4 214614.9 552460.8 427757.7 472390.7 427151.7 0 1198247.7 0 0 1188945.4 334190 617130.6 447627.8 647749.9 537117.3 1768717.8 561169.2 789798.4 0 1682981.1 326739.3 0 479297 458701.9 387809.1 1592704.5 0 0 238357.6 514723.2 0 412119.1 0 0 0 0 0 0 763447.2 0 0 0 869988.3 0 0 0 0 0 90772.6 0 1310776.8 0 0 787412 0 281035.8 0 0 0 1813675.2 0 0 0 643947 0 1031079.4 283729.9 858986 0 0 0 1175054.6 0 209180.4 563035.6 319080.1 434472.6 0 0 0 0 379.1043_45.8 C01310;C03451;C04794;C05193 4-Deoxy-beta-D-gluc-4-enuronosyl-(13)-N-acetyl-D-galactosamine;(R)-S-Lactoylglutathione;S-D-Lactoylglutathione;3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine;3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose;12-Hydroxydihydrochelirubine;12-Hydroxychelirubine M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N;InChIKey=DLGJWSVWTWEWBJ-WOEVINSUNA-N;NA 379.1043 45.8 2;2;2;2 379.1363_187.6 31081.8 0 0 0 425735.8 0 0 0 0 0 0 0 0 0 20617 0 0 0 0 145282.7 0 359815 0 0 0 0 0 0 0 0 0 0 0 0 313590.1 0 0 0 0 0 0 0 0 90095.3 0 81268.4 140631.2 156306.8 0 0 70012.2 0 168335.8 0 0 0 0 0 0 0 0 0 0 0 0 58468 0 0 0 0 0 0 0 0 0 24501 0 229839.6 0 0 0 0 434977.3 0 0 15579.2 31770.3 39923.8 201133.4 0 0 0 0 0 0 102648.7 0 494706 0 0 0 0 0 0 0 0 0 91712.7 0 0 72944.6 0 0 0 0 0 624049.5 0 0 0 0 50175.9 48920.3 0 86390.3 0 0 185228.3 0 0 0 0 0 0 90806.4 0 0 0 0 0 87445.8 0 0 196050.4 0 0 0 0 0 206148.6 0 0 0 0 0 0 0 0 209289.8 0 0 105960.1 0 0 0 207775.8 0 0 0 0 0 8841.6 0 0 0 0 0 0 0 0 0 129325.1 0 115150.6 321152.3 54664.8 71634.9 0 0 0 0 99193.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.1363_187.6 C10100 Kuwanone H M-2H Unique InChIKey=DKBPTKFKCCNXNH-UHFFFAOYNA-N 379.1363 187.6 4 379.1558_169 0 636567.8 0 631408.2 0 0 0 162533.7 0 0 0 314365 0 385045.5 0 0 302005.6 0 0 0 0 0 0 0 0 721046.8 395537.7 0 0 0 0 0 0 0 0 312540.5 0 0 234689.3 0 0 0 0 0 0 0 0 343481.9 0 0 321333.7 225757.7 126209.7 0 145421.7 0 0 0 0 0 0 311230.9 0 0 0 0 0 0 0 0 0 1171188.6 0 0 499146.4 478501.3 0 0 0 0 432144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363272.8 192461.3 0 0 62083.2 49274.5 0 0 0 0 0 0 0 0 284503.3 0 0 192557.7 0 47881.2 78274 0 0 0 0 0 0 0 0 51663.9 0 0 0 0 0 151267.1 0 0 0 7658796.1 0 0 0 0 0 0 0 156254.2 300439.1 161616.8 0 87219.1 0 266626.9 180100.4 0 84472.8 0 0 487921.7 0 0 0 0 0 0 221456.8 0 0 91492.1 0 0 0 2058930.8 0 0 0 191576.1 67431.5 0 338308.9 0 0 0 0 0 28439.4 0 0 0 0 0 0 0 0 0 0 0 0 0 777252.2 650959.9 316198.9 0 0 0 293406.4 0 0 0 224787.3 0 0 114353 0 0 0 0 0 0 0 197749.4 0 0 0 0 774243.6 160550.5 136535.8 0 975896.2 0 0 0 0 0 0 0 0 0 0 198144.3 229032.8 0 0 0 0 0 233904.3 0 1259672.1 379.1558_169 C15050;C19520 22-Dimethyl-3-4-(acetyloxy)phenyl-4-ethyl-2H-1-benzopyran-7-ol acetate;4-Ethyl-3-(p-hydroxyphenyl)-22-dimethyl-2H-1-benzopyran-7-ol diacetate;Scarlet Red;1-2-2-Methyl-4-2-(2-methylphenyl)diazenylphenyldiazenyl-2-naphthalenol M-H;M-H Multiple NA;NA 379.1558 169 3;3 379.1856_183.9 0 1653648.2 1324089.8 1326117.7 0 0 0 0 0 0 510403 0 0 0 0 0 0 0 475401.5 0 0 0 0 466267.8 0 1399819.1 1388896.1 0 0 541572.5 0 0 453566.5 0 0 667430 359597.6 0 0 0 0 0 0 0 0 0 0 0 1320906.6 1230846.1 1903716.3 1622585.2 1317551.7 1211386.3 0 385723.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277841.5 1202663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833190 791956.1 1497562.7 1590603.9 1243883.6 1162678.8 0 0 0 0 0 0 0 0 0 0 0 0 0 335421.4 381084 0 0 0 411716.2 0 1273129 0 0 0 0 0 0 0 0 0 0 0 357842.3 0 0 0 0 0 0 0 0 0 0 1450338 1410609.2 1620664.1 1581601 1320176 1034708.2 0 439633.8 0 0 0 0 0 0 0 0 305710.2 0 733661.6 0 0 0 371722.6 0 0 0 0 1005915.1 1059072.4 352608.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1732100.1 1595149 1406954.7 1412956.4 1084330.8 1041942.3 0 0 0 0 0 0 0 50064.6 0 0 0 0 0 0 0 0 0 0 0 0 1100868.5 1016631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015166.5 893554.8 1454211.4 0 379.1856_183.9 C10784;C14974;C15009 Cannabidiolic acid;Cannabidiolate;3-Methoxy-16-methylestra-135(10)-triene-16beta17beta-diol 17-acetate;17beta-Hydroxyandrost-4-ene-311-dione propionate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 379.1856 183.9 2;2;2 379.1909_79.1 0 216176.2 384183.8 400937 251810.9 476901.1 220510 393664.7 373399.1 0 303105.8 393744.7 0 0 220917.9 0 165685.6 0 460053.7 223261.4 197314.4 401961.9 223952.6 0 0 265927.2 360383.2 389819.8 289093.8 0 0 0 224481 197115.4 0 221061 0 235326.6 381149 0 6073905.7 0 208753.1 0 0 1419686.6 0 338152.4 208670.7 306774.1 192937.5 0 16781.1 0 748757.8 0 0 0 641887.5 0 746314.9 1529111.1 0 582730.2 770802.8 0 366614.7 0 820066.4 0 1327639.4 0 0 0 0 60717 0 0 540100.3 0 0 0 6632.8 0 0 0 0 0 0 0 1517924.8 0 0 0 10163.1 523870.5 2824853.8 0 819221.8 0 8698.3 30216.3 322982.4 1332991.7 0 0 0 0 279596 141803.6 0 45482.5 273422.3 0 0 125201.2 1264351.3 0 0 282760.5 930155.8 2083555.2 0 251642.5 0 0 0 0 0 0 0 71022.4 207739.4 51683.4 207920 138069 0 0 217410.6 0 412879 62265.5 1233950.3 45754.7 614980 0 1821713.1 555827.1 198699.1 0 636635.5 33465.5 0 0 0 0 0 0 0 0 0 767300 0 592912.5 0 636107.1 0 27697.8 0 0 702129.5 2232180.6 0 1480393 414751.6 1089796.2 0 0 0 0 0 90553.2 74291.4 668322.7 0 0 0 1596655.1 0 0 479582 0 0 0 0 0 2623898.6 2914382.2 0 204982.9 841088.9 740503.4 309724.4 262730.8 0 330519.2 3824131.1 1444220.7 54613.4 381243.1 199406.9 224231.6 409380.7 0 0 0 0 0 0 0 0 0 392998 137922.8 244840.6 0 0 0 0 0 0 0 83.9 0 0 0 0 0 313320 939810.9 0 0 0 1075590.2 734402.6 344190.3 0 379.1909_79.1 C07004;C08608;C10250 Fludrocortisone;Norbixin;Chlorophorin M-H;M-H;M-H Multiple InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N;InChIKey=ZVKOASAVGLETCT-UOGKPENDSA-N;NA 379.1909 79.1 3;3;3 379.2096_155.8 2386269.2 5107964 10439574.5 10187763.2 0 0 0 0 0 0 10712577.9 0 0 0 0 0 0 0 5032425.7 0 0 0 0 12842852 0 11018490.9 11033538.5 5038857.8 0 31814262 0 0 13369561.2 0 0 11665562.5 12356273.6 0 0 0 0 0 0 0 0 0 0 0 11254995.5 11316751.2 7561406.4 6845518.4 15615238.7 15454853.8 0 0 0 0 0 0 0 9479303.6 0 0 0 0 0 0 0 0 8523671.7 0 0 0 15291534.1 15830942.6 0 0 0 0 4709907.6 0 0 0 0 0 0 0 0 0 0 6588719.9 0 0 0 0 0 13742715.4 13107763 8211379.2 6873572.9 13475337.5 13140248.2 0 0 0 0 0 0 0 0 0 0 0 10755408.5 0 12590978.3 13893534.1 0 0 0 15437448.9 0 13017346.5 0 0 0 0 9541022.5 0 0 1356924.9 0 0 0 3637907.8 0 0 0 0 0 0 0 0 0 0 16824266.6 16361638.8 6180882.6 4940659 10294564.2 7371373.6 0 6050625.7 0 0 0 0 0 0 0 0 8744897.9 0 22898034.1 0 0 0 13445124.3 0 0 0 0 9837968.7 8442766.5 18566685.2 11585938.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14126310.3 15778783.1 5583228.7 6308057 10589396.3 11492334.3 0 0 0 0 0 0 0 5033879.2 0 0 0 0 0 0 0 0 0 0 0 0 11968083.5 12206637.3 0 0 20013936.9 0 0 0 0 0 0 0 0 0 0 0 17650996.2 0 0 0 0 11121287.9 10301481.1 7453817.9 0 379.2096_155.8 C15112;C18416 44-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate;Carbosulfan M-H;M-H Multiple NA;NA 379.2096 155.8 3;3 379.2255_199.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2857958.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2841166.1 2221836.8 0 0 0 0 0 1393374.9 1116214.8 0 0 0 0 0 1252970.2 0 1005549.2 1284656.4 0 0 0 993271.5 0 0 953101.8 0 0 1042663 0 0 0 0 0 0 0 0 0 0 1242756.5 0 0 0 1106945.6 1247960.9 0 1257393.4 0 0 0 0 0 0 1050826.1 0 0 0 1001983.3 0 0 0 0 0 0 0 0 1118538.5 1053651.1 0 1100446 1262402.6 1069562.2 0 0 0 1174124.3 0 0 0 0 0 0 0 0 0 1306586.8 0 0 1211707.7 0 0 0 1097154 0 0 0 0 2469860.5 2892556.1 0 898126.4 0 1486234 1876001.2 0 0 1431639.2 0 0 0 0 1632796.3 1720889.6 2051845.1 1246943.8 0 1982511 1978570.5 0 0 1976621.7 1567440.6 0 1191082.4 1376578 0 1789109.3 1494918.9 0 0 1597705.3 1492338 1501950.8 1602560.6 1369107.2 1524034 0 0 0 0 1370313 2012397.7 0 0 0 0 1863404.4 1362036 0 1485481.5 1200149.8 0 1280880.2 1618995.3 0 0 0 2027462.6 0 0 0 0 0 0 1282568.9 0 0 1543849.3 0 0 0 0 1549776.3 1199959.7 1661196.3 1562388 0 0 1385723.6 0 1373751.2 0 0 1352529.6 0 0 1498260.9 2071006.7 0 1472007.6 1554314.4 0 1366747.6 0 0 0 2813172.3 379.2255_199.1 C14658;C14931;C15115;C15266;C15374 Pregnenolone acetate;3beta-Hydroxypregn-5-en-20-one acetate;16-Butyl-3-methoxy-estra-135(10)-triene-16beta17beta-diol;11beta-Hydroxy-6alpha11-dimethylpregn-4-ene-320-dione;11beta-Hydroxy-6alpha11-dimethylprogesterone;17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate;D-Homotestosterone propionate;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate;7alpha-Methyltestosterone propionate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 379.2255 199.1 4;4;4;4;4 379.233_261.1 10182039.6 4266436.6 4766593.9 4337689.3 4775345.4 4366065.3 3213790.8 3788269.7 4675902.8 0 5156456.1 3896597.6 4700922.6 4047329.1 5128989.1 5226707.4 5352250.5 4689521.8 5269998.7 6643836.3 5469561.5 0 3230661.3 3980089.2 9680795.1 4674532.3 4318016.9 4964087.7 5725087.8 5706265.8 7423221.6 4973013.9 5950699.5 11585065 4572344.1 4888678 6441502 6238408.4 3013385.8 8229923.8 3938173.8 8155825.3 8781981.2 10578489 8458986 5728858.9 7732603.4 4945326.8 4863581.8 4968227.2 4464561.5 3416741.7 4330828.4 4767020 7066694.7 4912005.6 6975187.6 8076541.8 4449255.7 6350822.5 6504631.2 7582770.7 4636168.2 3742909.4 6484119.4 5396698 1535089.5 3514175.1 5320608.1 7049777 5558127.4 6008017 3390093.1 8280844.4 4357622 4640004.5 2590799.3 4503785.1 6844971.1 10805019 5698515.2 7398381.3 7575889.9 6644624.5 4647752.8 1447819.2 6201632.8 4050505.1 8763007.9 8151608.2 2590508 5299646.3 6065273 8183142.3 7100771.5 9614088.4 7988517.8 4652348.3 4247503.6 3341157.8 2852972.7 3812836.6 3591332.8 3137752.2 7142313.9 4402270.3 8478917.3 6081473.1 0 8957002.9 5120240.3 6685586.9 7782439.2 6922943.3 7849551.3 3402122 6511365.5 6081117.3 6971333 7223537.9 1412404.2 5992427.6 7261035.1 4256097.5 8626855.4 9232542.4 7310421.2 6302867.7 6755578.5 6878575.9 3815292.9 8332897 7935954.8 7936244.4 4758896.3 5974798.4 7273819.3 2728188.4 8204677.8 9593314.9 3994628.1 6709204.1 2085802.8 2328245.8 4964477.4 6760745.3 4631024.3 4824618.6 3830529.3 2466592.4 4387709.8 4409858 3430520.5 2965439.8 7161864.4 5386446.1 6065902.4 5070371.7 5822216 7352209.2 6214961.7 2389479.3 4968224 8120593.2 6374796.4 5586048.3 6828103 8324309.9 4248087.3 10207692 7964901.2 3996629.8 5512043.1 5642926.7 5324552 3224699.7 8605043.2 4656724.4 10657233.5 5485682.9 5020431.5 3547622.7 5771238.1 8783779.8 8066496.1 5646524.5 7578112.5 4929448.5 5519319.6 7214871 308780.7 6294279.3 6980706.5 9305327.6 8441254.3 6353051.8 5703445.5 3542434.7 2668337.5 2939449.7 4188431 4275407.5 7997683.1 7437357.5 4096738.4 7173281.4 7063271.8 4514674.1 5505719.1 5825330.8 7393643.3 8324722.6 6873520.7 3560860.2 7791746.2 5600862.9 9011951.8 5011410.4 8781094 4845885.3 9031151.1 8051951.4 4823770.7 4508782.4 7132582.5 3861821.4 4787340.2 4781122 7548383.1 6430794.8 10658996.3 6712402.9 7184180.4 7156613.5 1047854.1 6650072.5 997640.9 9453627.4 6138669.7 6293221.2 948035 6363633.7 5945762.7 4486009.9 4893363.7 3307463.3 4876315.3 379.233_261.1 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA 379.233 261.1 2;2;2;2 379.2444_180.2 0 363617.7 0 0 258974.2 0 702112.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549461.8 0 0 0 143090 0 0 581489.9 0 0 156730.9 0 0 0 0 0 203352.5 0 1082332.6 0 0 0 0 0 0 220134.8 258157.7 0 0 267302.1 0 190370.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47057.8 0 0 0 0 597946 0 213039.6 326181.1 0 0 0 0 377105.5 0 0 0 0 0 0 0 0 480299.4 275092 0 0 0 395327.5 657624.8 1093035.3 370301.3 332515 252769.4 0 217986.1 0 376010.3 557641.7 0 0 229976 238682.7 331118.3 308217.5 305302.6 247973.8 223615 0 447881.7 200550.7 219074.1 367525.5 408358.8 738743.3 380971.3 721647.8 609494.1 249213.8 0 224156.5 308527.5 0 383549.9 369147.4 361259.2 0 243610.6 0 0 370313.5 329595.6 451120.2 326311.8 240112.3 381467.9 1101329.7 1257313.6 1276094.4 1981130.5 905946.7 1667772 505962.6 0 0 0 44515.8 0 61594.6 47533.4 364580.5 133836.7 435780.5 641796.5 110380.8 580316 535670.9 294026 270583.6 0 92195.7 232981.1 77282.8 0 1126136 450203.9 408569.9 368393.7 218175.6 657199.3 609095 349882.2 144355.5 151601.7 603119.3 560927.5 345690.1 0 116992.3 743107.1 541281.9 570056.9 428575.8 433911.3 844775.6 380023.9 572964.6 0 760089.8 1213752.3 1043943.6 801179.4 908905.4 468378.5 114463.5 5473.4 277560.6 478961.3 358269 0 62678.9 479607.7 465949.7 867981.4 208978.4 276402.6 211040.9 575973.5 344858.1 0 157214.6 1380811.7 643193.9 981265.9 885167.9 242607.5 482874.1 463865.1 107896.5 142759 733023 570060.3 878323.7 110096.8 59840.3 0 210750.2 161829.4 349052.1 190240.9 229390.1 27708.1 80097.1 718822.5 876459.3 810615.5 1247556.3 186968.8 379.2444_180.2 C19658 Cardanolide M+Cl Unique NA 379.2444 180.2 4 379.2517_288.4 90903202.5 46691810.9 53495409.6 48206256.7 42356369 37637662.5 26200295.6 43514029.7 44184494.6 78418264.1 63370800 43041069.1 44285683.2 30069768.9 41972049.3 42866153.7 40391754.6 40474401.7 57386493.2 54525774.9 62684654.6 42152344.7 23917541 41804342.5 57531334.7 45159269.7 43192506.1 55588774.4 54976002.9 47369461.6 47335181.9 46820516.2 49334311.5 54930915.7 31885196.5 48805674.8 64997275.3 63525318.1 41577175.9 80789305.4 19887300.6 72761890.5 87457703.9 59454234.3 78503461.2 43191280.5 52040467.7 53860664.9 58286015.7 62495007.4 48097074.7 35519850.7 54942279.3 56319881.7 61267097.7 36157825 76340555.1 64152347.2 44003962 50819866.1 60872198.9 61312729.8 36361384.4 59754365.2 56028754.6 40273405.4 17333750 36419753.7 51834745.3 55654960.6 68822873 64802889.4 28650296.6 44219645.3 59980152.3 47435072.1 26790608.7 37079794.9 80412120.9 81305457.5 37237830.7 62406705.6 66738681.1 49484790.8 31972568.2 18699273.6 45833915.7 48999334.2 62593141.9 63630799.7 40248198.8 41907437.4 43658453.1 43657337.9 72832454.8 74565554.5 75721905.3 56282789 58289847.9 39705635.6 37334469.9 47609230.8 45634373 35702517.3 60718271.8 47576580.7 71930753 59181166.4 70105250.9 61294434.7 52735243.7 77432416.7 64111639.5 45247769.1 71591142.3 35723787.9 57882825.7 60032057.9 68824083.5 62678227.4 21810608.1 59722335.8 55068543.5 49384005.1 57774760.6 82365489.6 40739864.6 49433753.1 65506687.1 46445482.7 40103771.3 67735161.7 58913870.5 78602443.9 49568453.3 52693304.5 58991680.1 18780860.7 66535065.2 75857335.3 41300784.5 53047418.4 25328852.2 24048855.5 50037833.1 59246223 58108919.4 53407497.7 35517433.6 26332651.4 55951773.4 60723561.8 38948358.7 38880461.8 35078895.8 44106771.7 55924196.6 49825341.9 41024373.5 54206685.4 40487232.7 36995736 51266193 66548379.1 55669114.7 32099253.7 47378408.1 51997179.5 46671042.4 44728601 57476033.2 33112999 44716908.3 65784792.7 56718011.2 42574898.8 68608639.2 34667544.6 79321827.8 49597193.9 49282939.5 38486886.9 43610065 79816782.6 80618339.6 60695891.5 64529832.4 46987028.4 50511719.9 83086885.1 16429575 54825790.5 68289349.1 83454280.5 77792115 50960355.2 70215798.5 40839785.8 33761666.7 33860519.2 44457681.4 48838689.7 61678173.2 50874684 40055191.8 54712893.1 49250407.1 50301948.8 43781514.7 35455332.3 52321459.1 76104775.1 60313591.6 45339254.5 60482987.7 43943414.1 85572649.6 60908355.6 49899969.9 51552086.6 83407786.7 51136477.7 52005650 54558614.8 61457881.8 79619378 50137324.1 48195847.3 61740225.4 52887485.9 72059236.9 67445052.1 51717757.4 61027397 7601042.7 52818356.1 15670408.8 89674105 44557835.6 53274105.4 18262715.4 58876317.9 48029002.2 52557014 53223723.9 37531685.5 47917295.5 379.2517_288.4 - - - - - 379.2517 288.4 4 379.2619_263 12694207.4 4624089 5786665.4 5176422.4 5976035.4 6236711.9 3949083.2 4685545.6 6888083.3 3197060.6 5562627.4 5890929.1 6615940.7 3846913.4 6381182.3 7080585.3 6141928.7 8356605.6 8763234.3 18292766.6 7966421 7022576.2 2282345.7 5291272.1 13062740.6 5940233.8 2302843.8 6396194.9 11651609 7977747.4 8557846.7 6073806.2 5998010.1 11807371 16092708.8 7613930.5 11453839.2 9857823.7 3410265.8 9383325.2 2631415.8 8348691.4 11674261.2 8085025.3 11057866.6 4336910.3 7469108.3 3011786.5 4445229.1 4138571.7 3425483.5 5815135.6 6319561.3 6614577.3 6251153.7 7627815.8 13006317.3 11835216.7 11425459.6 9908366.6 8513560.1 10456961.7 5969991 4523210.5 6489917.5 14760823.9 2252310.1 4413101.1 9881588.2 12574545.4 10121965.9 9524804.7 4581496.5 10538928.8 5887075.8 4665557.8 2592586.7 6367814.6 11042497.4 11481757.1 7746619.3 5644354.9 11008423.5 4269213.6 2092521.9 1819866 5309323.3 2986441.5 9081056 7163829.8 3819309 4827361.1 4477827.4 7631046.9 7042278.9 6961495.1 11987895.9 2239327.2 2177025.2 1912153.3 2420407.5 2970959.5 2198506.3 4515733.8 10657736 7877893.5 9092602.4 6028500.7 9658432.8 11477036.8 4482541.6 4900016.3 7958047.3 5610291.7 8157695.4 2942004 8950836.3 6404044.9 7995986 7716521.3 2794453 7424935 5659215.3 2962842.8 6706885.4 10242850.5 21366919.3 6079170.1 10351243.3 6035770.8 2769994.4 9603569.6 8276219.2 9521517.7 4743317.5 11594529.5 9546020.8 0 9325440.3 11805278 5212796.4 5655031.8 3392097.3 3544886 8373169.7 8172639.1 5732721.7 6000550.9 3298531.6 2930265.7 3344865.7 3991049.2 5464195.3 5296919.7 23541816.4 5239706.2 9182950.7 7177569.8 6354221.3 9038616.4 6667115.2 4517686.7 7403793.9 10375182.5 10376366.8 18533015.1 7904370.2 8876906.5 5834125.2 5937502.1 6947662.9 4153251 5579276.3 6287228.3 5029889.1 4177914.2 9345398.9 7030438.1 9039216.3 4425570.7 5888957 5146868.4 5829580.5 8714146.2 8213082.1 6874985.5 7199443.4 5042297.6 4977943.9 7481167.5 3792458 6399560.1 6879219.8 9193496.3 8023280.2 5121549.2 9264673 8459401.9 2412528.2 4078437.9 3819824.4 4539295.2 9666208 9567495.2 5233425.6 8789349.9 10829515.5 7277781 4488877 6707947.8 7385709.6 8585228.5 7066089.9 5928134.9 7463744.7 4820480.7 18679398.6 10180067.1 0 5905950.2 12468730.5 7036151.5 4430739.6 5156227.5 9034176.6 8243784.1 7211652.3 6503043.1 10910634.2 5003647.6 12786881.8 7873540.7 5161936.7 7495254.5 0 3945641 5586663.4 11872743.2 5796126.7 7567495.1 2789419.7 7918152.2 4291292.3 4034984.7 2321866.2 2166302.4 4075228 379.2619_263 C14603 17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate;19-Nortestosterone cyclopentylpropionate M-H2O-H Unique NA 379.2619 263 4 379.2857_272.8 2031498.9 1649250.5 1296521.3 1712449.8 1283085.4 0 1271958.1 1500689.6 2100671.1 0 2044016.6 1377178 0 0 0 0 0 1451633.7 2693275.2 1645046.4 6424208.4 0 798565 1129950 0 1651782.7 1163319.1 1390540.8 1569318.4 1760831.4 0 1402855.7 1530579.3 0 0 1945443.1 1910159.4 1461978.9 1430190.1 2187042.1 754848.5 0 0 0 0 729810.8 1640232.9 0 1251825.9 1061253.4 1797690.7 463772.5 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941547.8 0 1035899.7 1316992.3 615959.1 0 0 0 0 0 0 402572.9 0 2625470.8 0 1449689.3 682955.5 569479.9 500766.3 659805.2 387746.6 0 560734.8 1675689.4 890729.8 954202.2 989407.6 0 1616320.1 369018.8 0 594677.5 0 0 415330.8 0 187566.8 1458321.1 0 1004004.8 485905.2 897394.9 376484.1 0 1325733.6 998545.9 365499.1 3101854.4 0 715519.7 614575.4 2030026.7 0 1406175.1 0 0 0 0 2903869.8 0 0 0 1785313.2 799878.1 0 0 493670.1 1207601.5 0 0 0 1498735.5 0 271827.4 1734314.9 1833128.9 1444258.3 799293 1132086.3 612730.8 0 0 0 0 0 0 294604.7 441569.1 946783.7 309781.7 695617.8 869589.3 0 0 541562.3 457225.5 0 0 578401.2 812023.7 393231.3 0 0 0 0 0 380.117_42.2 C20629 8-Demethylnovobiocic acid M-H Unique NA 380.117 42.2 3 380.1947_81.9 0 0 0 0 0 122329.4 0 107959.7 102532.8 0 0 80226.6 0 0 0 0 0 0 125588.3 0 0 0 0 0 0 0 0 113804.3 0 0 0 98803.9 0 0 0 0 0 0 93721.4 0 1326997.4 80461.6 0 0 0 130949 0 82677.4 50397.6 319229.5 0 0 0 26726.3 178677.1 0 0 0 173484.5 0 180753.1 354904.7 0 138812.4 0 0 120034.1 0 181716.5 0 286362.2 0 0 0 0 0 0 0 134285.4 0 0 0 0 0 0 0 0 0 0 0 173710.5 0 120626.3 0 0 150284.9 629976.6 0 0 0 0 0 603380.9 126355.6 0 0 0 0 0 0 51722.2 0 0 0 0 0 126810.7 0 0 0 0 0 0 1000416 0 0 0 0 0 0 0 0 0 0 0 0 12385 0 0 0 0 0 0 0 62255.4 0 41542.1 0 0 0 268688.9 0 0 0 0 0 0 0 0 0 0 0 0 137139.3 0 156465.5 0 0 0 0 167164.6 368213.3 0 72162.4 0 521019.8 0 0 0 0 0 0 0 0 0 0 0 398841.7 0 0 81663.6 0 0 0 0 0 0 0 0 72077.7 0 0 0 0 168065.9 0 174424.6 236741.5 0 138178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211081.8 0 0 0 0 0 0 0 380.1947_81.9 C20607 Tryprostatin A M-H Unique NA 380.1947 81.9 3 380.2107_171.7 310718.8 1235931.8 2242427.1 2379280 0 0 0 0 0 0 5101550.3 0 0 0 0 0 0 0 1451953.2 0 0 0 0 1612193.8 0 2408114.5 2439392.3 851931.4 0 2935663.8 0 0 2176082.3 0 0 700408.8 598622 0 0 0 0 0 0 0 0 0 0 0 2378022.3 2280820.4 1378295.9 1147384.9 3004801.9 2941658 0 0 0 0 0 0 0 1247246.2 0 0 0 0 0 0 0 0 1181411.6 0 0 0 2927167.8 2976474.4 0 0 0 0 558276.2 0 0 0 0 0 0 0 0 0 0 845131.7 0 0 0 0 0 2585066.5 2339757.8 1066211.3 1083913.9 2756843.2 2818308.5 0 0 0 0 0 0 0 0 0 0 0 619651.5 0 788628.9 710352.9 0 0 0 2421052.8 0 2644971 0 0 0 0 2261337.8 0 0 662809.3 0 0 0 1739341.7 126660.7 0 0 0 0 0 0 0 0 0 3151771.6 3318971.1 1769561.7 764566.8 2577792.9 2122743.1 0 639033.2 0 0 0 0 0 0 0 0 644044.1 0 2878064.7 0 0 0 3562019.8 0 0 0 0 1989764 1782784.2 1632986.2 902163.1 0 0 0 369800.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3506225.9 3125147.2 1329391.9 762414.9 2433636.6 2413914.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2521214.8 2507725.5 0 0 1528960.8 0 0 0 0 0 0 0 0 0 0 0 1538161 0 0 0 0 2537508.1 2413518.6 2151961.1 0 380.2107_171.7 C10408;C10409 Symlandine;7-Angelyl-9-(-)-viridiflorylretronecine;Symphytine;7-Tiglyl-9-(-)-viridiflorylretronecine M-H;M-H Multiple NA;NA 380.2107 171.7 3;3 380.2438_179 0 1321499.3 1195738.9 1287670.6 0 0 0 0 0 192654.4 349391.1 0 0 0 0 0 0 0 0 0 0 0 0 125334.7 0 1286694.4 1307012.4 0 98514.7 290771.3 0 0 253596.6 0 0 193154.9 0 0 69985.4 0 0 0 0 0 94119.4 0 0 0 695896.5 696527.8 971357.2 992398.1 851137.7 824771.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758114.9 752275.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17470.5 436986.9 392014.7 622209.8 896122.7 547625 547710.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327146.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482990.8 577989.2 858496.1 0 547638.9 460663.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457054.7 398321.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734951.3 710161.9 686470.3 444709.5 358225.2 327214 0 0 0 0 2047680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498693.3 478331.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415769.2 360567.2 0 0 380.2438_179 - - - - - 380.2438 179 4 380.256_289.4 16611018.2 8721227.1 10769771.2 8897571.5 7845757.2 6891232.9 4761931.3 7833699.4 8079026.1 13787114.5 11728895.8 8014205.3 8361017.9 5429555.5 7527161.7 7664419 7530304 10206531.3 10797162.8 10169823.1 13187176.5 7567571.8 4326292 7652623.8 10959731.6 8842674.8 8296307.7 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8714090.7 11447657.6 9588254.9 12445075.9 16585324.5 8676375.9 8335711.5 10334305.9 8900064.1 12549576.2 11418848.6 9586677.9 11398732.6 1572218.9 9197512 4991615.2 21973640.8 7941713.7 9254800.4 3727802.7 10500135.7 8137103.8 11243245.4 9462070.1 6715102.3 8446406.1 380.256_289.4 C01120 Sphinganine 1-phosphate;Dihydrosphingosine 1-phosphate M-H Unique InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N 380.256 289.4 2 380.2571_187.3 461429.6 352180.1 508879.1 435277.8 646300.9 437565.3 259137.8 277353 889658.3 518684.9 530436 463451.2 316764.5 249045.6 396468.6 520585.3 661768.1 408782.6 250716.2 282512.2 629240.4 497462.4 426597.1 251338.2 249787.1 355768.2 381634.8 514869.3 258940.5 610369.4 387898.3 905251.2 484350.6 503217.6 0 627625.5 249979.1 395778.1 564006.4 943689.5 265298.7 259164 666019.4 645278.1 423989.6 0 1520963.1 615507.5 309720 913129.6 313206.6 448246.5 527184.6 223067.2 373615.2 547054.1 248838.6 330757.1 0 194003.6 382762.9 0 0 214699.6 144898.3 259600 404189.6 539615.7 372046.9 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388813.4 18736.6 561205.5 505303.5 537573.2 0 0 0 1200797.8 402521.9 1552922.6 181298.9 181711.3 154884.1 255762.4 1357244.6 1749770.2 922837.2 751349.7 264106.8 525538.1 413694.8 177261 163868 220850.4 161021.6 170290.2 181757.3 0 0 585947.7 209223.1 151300.8 496097.8 562264.7 1773897.8 641848.1 692207 191139.8 160355 453787.9 2881142.6 151774.6 142872.1 154318.6 419912.4 293024 282767.1 177439.9 197929.3 140182.6 830550.5 0 0 0 0 1325655 237335.8 243803.7 205681.3 222013.4 185869 250527.8 170486 1677757.1 350133.6 206640.7 252495.5 217104.9 208967 305611.9 247702.9 1349892.2 190761.5 204836.9 272560.8 215986 215336.6 434663.9 214339.9 2235049.1 1970473.4 221253.2 191026.7 1564158.8 252317 197367.5 147854.5 506715.7 204896.8 197135.5 0 764204.5 186764.9 235193.3 229349.6 1039469 314217.6 219226.7 1494985.5 0 0 0 93488.6 84740 75365.8 132924.5 56463.5 469223.6 318915.3 134345.5 1371642.6 1089024.5 172868.8 1854826.3 109869.9 147165.7 155695.9 159308.1 2390321.6 1041548.7 129601.3 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14274190.6 17102275.2 12714203.7 10735228.5 14108401.6 15455836.3 15664332.5 14576612.9 13094766.9 10224418.7 14004403.2 14905256.5 15620833.4 10528471.3 13086648.1 14348338.5 15504035.1 35563354.3 35935680.5 28521118.5 28370499.1 29986944.8 26466724.5 17861627.6 14251677.6 16581611.9 15847526 15609899.6 14063690.5 13631634.3 9888575.7 15919702.5 10977822.1 12179590 10545629.5 14419384.2 15896832.5 12578838.2 13469127.9 12382055.6 21764617.1 13450077.6 13564641.9 28982943.6 30823681 14963048.4 14195249.1 14823146.1 11603467.5 15637347.3 11855866.3 15672102.5 15411613.7 11462215.6 13649688.6 14059592.6 10993892 12451443.9 22205317.6 11639650.6 13779209.9 30199905.2 10388124.3 14460818.3 12440332.5 16272322.2 29413625.6 39010756.4 29012741.2 31146979.1 33810475.4 32572281.3 14143216.2 15686088.2 14281723.1 13048114.1 15058862.4 17936894.8 12527800.1 13661277.7 14122155 14602534.4 14205657 14528368.6 15659747.8 15451366.2 15596061.5 15007983.6 14663529.9 14317557.8 15839117.8 14160306.9 38559707.8 15059823.5 15688443.3 14039764.6 15457242 13433960.6 14722966.3 15836500.7 17029696.3 15072891.2 15223061.8 16269469.9 14605611.2 14354260.6 4266616.3 15405551.3 13222823.8 14335300.9 14819549.4 16048302.3 16048531.1 16918212.8 13124656.8 31466135.2 34594563.7 26808862.9 31191963.7 31392438.4 36294312.4 17952848.5 15583927.2 7826650.3 14076175.2 15587183.4 15996093.5 20803095.7 14000626.7 17228472.1 14959445.8 16161009.4 13796785.3 12483893.9 7100117.2 15786063.7 15694734.5 14864025.2 13370838.4 13862683.3 12094318.8 14163511.1 35358617.3 36317218 12219464.1 14719323.2 12106337.9 12769138.3 15350988.6 15061870.5 13936480.6 14631401.6 12696063.2 16714199 14513799.2 13346518 16590590 13488969.5 14303071.1 14202974.7 15533359.6 13209905.6 15218085.9 14893228.1 12876071 32585883.4 22918910.8 31429813.5 27662020.5 31677705.4 31206423 13468308.2 13388982 13874073 10846153.1 12640104.1 13177946.4 14685975.4 13544334.8 16145949 13026073.1 19772679 14001616.2 15030222.8 12175891.8 13556530.2 11030032.1 16944215.1 14191130.3 13409011.5 14615018.1 30069558.5 29595105 13610636.2 14433865.6 13808473.4 13575589.5 14409230.4 14503060.1 12549078.1 24884081.9 13618814.2 15899664.2 6531424.1 15203729.4 14582516.6 14824265.3 16587905.8 15874644.5 13540272.1 14913758.2 11863381 36817746.4 35394983.9 33041537.5 15030489.2 380.8517_24.8 - - - - - 380.8517 24.8 4 380.8694_23.1 0 0 0 28867564.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11288191.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15291378.7 20827004.9 0 6315095.4 0 0 0 0 0 0 0 15157485.2 14020861 0 0 0 0 0 14792463.9 18304887.8 5364353.8 0 0 0 7537415.3 0 17947188.1 37143562.9 0 0 0 0 0 0 0 0 0 0 19139574.3 15369516.8 0 15903334.2 18349292.9 16778092.5 0 7778920.7 0 0 0 0 10516874.4 0 0 0 17945963.5 0 8385496 0 0 0 0 20761357.3 0 0 0 0 0 762543.2 0 0 0 0 0 0 20567864.2 0 34629592.1 0 0 32019985.6 33898456 0 0 9578555.3 11004370.2 0 0 0 0 0 3586195.3 0 0 0 0 10101635.4 0 0 0 3033522.8 0 0 9752756.8 35690851.3 18674683.8 0 0 9031545.9 0 0 0 0 0 0 0 0 0 0 0 0 0 9172274.7 0 0 0 0 21684565.1 21060273.1 0 25451298.6 29534139.7 28428964.8 6563936.4 12981356.6 0 0 5820344.8 9774572.4 0 0 0 12199192.6 18868886.8 14327270.8 0 0 13201015.1 0 0 0 0 0 0 0 0 12531017 13347498 0 0 0 0 0 0 0 198011.3 0 0 170483.1 0 0 0 0 0 32998673.3 32539245.7 31155625.6 0 380.8694_23.1 - - - - - 380.8694 23.1 4 380.8905_23.6 0 0 0 0 5196829.2 2702577.8 0 0 0 3110177.7 0 3553527.9 2422667.6 0 3105571 0 2921363.1 2421225.2 3002209.5 0 3403766.8 2729184.7 2119384.1 0 3254256.2 0 0 0 3380789.4 0 0 0 2643460 3159778.6 2839989.6 2266386.3 0 2957083.5 0 0 2828930.5 2857833.5 3409414.2 4473932.8 3262216.6 0 0 0 0 0 0 0 0 0 0 0 2690588.9 3164297.4 0 0 2412762.7 0 0 0 3054962.9 2952194 2935059.5 0 4718162 0 0 0 2822242.6 3051066.2 0 0 4486514.1 3358925.8 0 3363273.2 0 5109762.4 3605365.6 2472282.1 3383352 2766923.9 2432797.6 3223201.7 2501529.7 0 4068501.3 0 0 3065503.8 2561682.6 3222889.3 3383445.5 0 0 0 0 0 0 4366069.6 3793646.5 3893979.8 0 4111097.1 3416707.7 3642002.4 3743947.7 0 0 3208239.6 3419141 3255309.3 2944096.3 3242967.2 3229441.8 2975510.1 2653166.8 3015473.4 2089289.7 0 3115966.8 0 3248742.5 3013937.9 2022618 3199622.8 3075641.2 3155184.2 2748856.6 0 2934843.5 3118529 3084486.7 0 3733968.1 2768820.8 2225522.3 3094432.5 3200744.1 3657902 0 3380621.5 0 0 0 0 0 0 1814388.2 3168013.4 0 3128070.5 3725474.9 0 0 3617946.5 2672294.8 0 0 2644112.4 0 2457216.2 2674649.6 2807738.6 3018580.2 4533980.6 0 4085087.6 3048312.8 0 0 2031998.7 3402736 3490678.5 2051768.8 3624419.6 0 2971604.4 0 3909806.9 0 0 0 0 2955271.7 3687419.4 3280787.6 3297454.9 2334571.4 0 0 3936824.4 0 0 0 0 0 0 3150888.6 0 3521605.5 2686341.5 3224093.3 3503587.7 3404011.4 2869423.8 0 3385999.3 2868701.9 0 3763967.1 3331774.9 2672680.1 2429054.5 2950162.6 3528518.6 0 3959306.8 814006.7 0 0 3692375.3 3386864.6 4282431.9 3126878.2 0 3581042.4 0 2589737.2 0 0 2796945.2 2937580.6 3765763.4 0 3691319.9 2228012.2 3124547.7 3150268.7 0 0 0 0 380.8905_23.6 - - - - - 380.8905 23.6 4 380.9477_23.6 0 0 0 0 0 4169974.8 3226902.5 3682653.5 1729410.2 2263304.3 0 5741629.1 2779066.9 3572643.8 9357930.3 3908800.5 3261547.9 3148647.8 2804997.6 0 6061095.2 0 5166076.1 5028181.1 0 1355441.1 1773084.7 0 5273433.2 0 3227355.9 2832510 0 0 4218201.9 0 0 0 3802551 2764695.4 0 2251065.2 2122943.4 0 2902810.5 2579587.1 5302523.9 1001832.8 0 0 0 0 0 0 2306636.2 3908666.4 0 0 0 0 3894650 2062600.6 0 1875274.9 0 5561837.8 0 0 0 6401493 6248998.9 5585248.9 1525956.5 0 0 763369.4 0 4027008.7 0 0 0 0 0 0 0 4466299.5 2461717.6 4210880.5 3243525.3 0 5265227.9 1499474.6 0 0 4725196.1 0 0 0 1989244.6 0 0 0 0 2254867.2 0 0 3021906.6 4594237.2 0 2215001.3 3047624.8 6816040.3 6015587.3 0 0 7303898.6 3567834.2 0 3647704.6 0 2168596.2 1928457 2849777.6 0 2280544 1867441.3 0 0 3029201.4 0 0 0 2443805.4 3068790 5717469.2 0 1812952.1 0 0 0 2053953.2 0 0 0 0 0 0 0 0 0 1530659.2 0 2022367.3 0 0 3360302.7 0 0 0 4749712.6 4915776.3 4373329.7 0 0 2648567.9 2365387 5303856.9 3634340.1 0 1789876.3 0 0 2497004.3 0 0 990426.4 0 0 2359123.3 4370440.2 6438156 2903291.8 7190494.3 2836445.6 0 3213337.3 2506874.8 0 3463311.3 0 2878951.1 4428148.2 2656033.2 3153162.3 2070435.5 4415945.9 0 7155041.2 0 0 0 0 7165222.1 0 0 2761051.9 0 2498981.5 0 0 0 0 4168379.4 0 0 6897828.1 2765053.4 0 2849811 5757535.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2088526 2890079.3 0 0 3636228.2 1848348.4 0 0 0 0 1609270.8 380.9477_23.6 C18899;C19148 Tolylfluanid;S-Seven;O-Ethyl O-24-dichlorophenyl thionobenzenephosphonate;EPBP M+Cl;M+Cl Multiple NA;NA 380.9477 23.6 4;4 380.9739_32.6 0 20183132.1 17414187.9 16490455.2 0 0 0 3383661.9 0 0 0 2676292 0 0 0 1671847.5 0 0 0 0 0 4047369.4 0 0 0 13866669.3 11156999.3 0 3712614.5 0 0 0 0 0 4033591.1 0 0 0 0 0 0 3042410 0 0 0 1770109.8 0 0 15175819.1 13624404.4 10632225.5 12528528.9 8848661 7186016 0 0 0 0 0 0 4429821.2 0 0 0 0 0 0 0 0 0 0 0 3065639.1 2196922.7 10751406.8 7280838.5 0 3329833.2 0 0 0 0 0 0 0 0 0 0 0 0 3913771.4 0 0 2549216.4 0 0 0 19907156.1 13726143.6 12513717.2 8624574.8 9662562.3 10360684.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14065085.7 0 0 0 0 0 0 0 0 0 0 0 0 2016290 0 0 0 0 0 0 0 0 0 15425383.2 11794249.9 4347599.8 8793056.8 8705502.8 7849269.5 2371260.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11791260.1 11750120.6 0 0 0 0 0 0 0 783936.7 0 0 0 0 0 0 0 0 0 0 0 0 0 19945447.7 16362546 8289948.1 10391047.7 13769864.9 15800304.3 0 0 0 0 0 0 0 0 0 0 3095716.3 0 0 0 0 0 3012537.4 0 0 0 9921326.2 8059470.5 0 0 0 0 0 4568574.5 0 4765926.2 3854225.9 0 0 0 1406025.6 0 0 0 0 0 0 20307159.6 14792375.2 11250760.3 838373.1 380.9739_32.6 - - - - - 380.9739 32.6 4 380.9767_90.2 0 284357 36059.8 64760.2 0 0 0 0 0 0 0 100794 0 0 99095.6 71351.5 81540.2 0 0 0 61661.1 129134.5 0 82820.9 0 93559.7 108153.1 0 88120.8 0 0 0 0 0 0 0 0 0 0 0 0 58929.4 0 0 0 50207.8 0 0 43678.3 0 89600.1 35723.6 98862.3 125082.3 117927.7 76475.3 0 0 0 0 0 0 0 0 0 153771.7 78649.3 0 0 0 0 0 93500.6 125236.4 77789.6 16211.8 0 89165.6 0 0 0 0 160643.3 0 0 79657.5 0 87298.2 88555.5 0 157703.7 90934.7 92545.8 91482.1 0 0 0 52432.4 138814 0 104095.7 73307.3 55317.3 0 0 0 0 105043 0 0 108723.8 0 107559.6 0 0 0 0 0 0 0 0 0 0 63131.3 0 0 0 0 94397.1 0 0 0 0 76701.3 0 0 0 0 0 139944.1 89336.6 0 0 0 0 0 0 0 91149.8 81464.9 25450.9 77953.1 0 0 0 0 0 0 0 0 0 0 0 67019.5 0 0 120747.1 150180.9 0 0 0 0 70011.9 0 100300.7 0 0 0 0 0 0 0 123634.5 132376 0 0 0 0 0 0 0 0 0 0 0 0 64323.8 163529.9 94960.1 76990.7 132703.3 198680.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118256.7 0 0 0 0 0 0 0 0 28000.2 49034 0 0 0 0 0 0 0 0 0 0 0 168997.1 0 46705.5 380.9767_90.2 - - - - - 380.9767 90.2 4 381.0369_46.1 942610.5 0 1422917.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1437580.4 1397132.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1518095.6 0 3060366.5 7846719.5 1306755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2462078.4 2499572.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427917.2 685345.1 1090738 407106.7 3981299.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2782318.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3634661.1 4803542.4 3551374.2 0 1345185.1 1089526.8 0 0 0 0 0 0 0 938309.6 0 0 0 0 0 4477278.8 0 0 0 0 0 0 463736.9 0 1063132.6 0 0 816936.1 0 0 0 3441655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1563255.3 0 1166686.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392078.2 0 0 0 3338454.3 2932477.2 0 0 0 0 0 4865390.9 0 104606.5 284230 0 0 0 0 0 0 0 0 0 0 0 650131.5 0 0 381.0369_46.1 C03853;C04581;C09967;C10021;C11620;C17788;C17938;C19588;C19589 Bis(glycerophospho)-glycerol;Tomentin;3456-Tetrahydroxy-37-dimethoxyflavone;Taxifolin 3-O-acetate;Axillarin;Quercetagetin 36-dimethyl ether;Syringetin;35-O-Dimethylmyricetin;3574-Tetrahydroxy-35-dimethoxyflavone;Eupatolitin;56-Indolequinone-2-carboxylic acid;Aflatoxin B1 diol;Aflatoxin B1-23-dihydrodiol;Aflatoxin B1 dialdehyde M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;2M-H;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=JRZBEIPOZPNWID-SPYPQSCCNA-N;NA 381.0369 46.1 4;4;4;4;4;4;4;4;4 381.0759_20.7 0 0 0 157559.2 267547.1 0 1249669.4 215648.3 261312.3 328506.5 0 475913.1 555106.8 0 0 0 285175.3 605144.4 0 334840.3 0 0 0 0 0 0 0 0 1776108.6 0 325693.6 246777.6 0 0 237919.3 196935.2 0 0 248511.4 2199742.8 327510.7 340591.5 515501 194739.5 0 0 0 382587.8 0 0 0 0 0 0 0 162250.9 0 1199819.5 135058 0 219309.7 0 0 0 0 261255 0 0 412775.3 199781 0 311269 551088.9 0 0 0 624536.3 2096789.3 159512.5 174380 0 0 1251632.6 0 406493.7 0 475403.2 249290.6 0 0 0 0 0 114976.1 0 609987.8 275815.3 0 0 0 0 0 0 307165.4 0 0 146431.5 2401441 0 108025.2 125723.5 812.1 1926388.2 0 0 17108.6 0 218627.9 3157785.8 0 3053049.8 0 0 0 41485.7 2086361.9 384507.6 0 0 0 74784.1 0 554154.5 0 418320.5 0 12808.4 310100.1 0 386165.8 6329 0 4704113.3 201957.3 40058.7 2741566.5 0 0 0 0 0 0 4321769 0 0 0 0 0 2132719.5 0 2850368.9 0 1530854.3 0 0 0 0 0 0 0 276319 0 0 0 0 0 0 0 0 0 0 0 0 39948.6 744327.4 0 0 0 0 15887 60307.9 0 476041.5 2582.8 0 140156.8 0 430415.9 0 0 0 0 15277 0 0 28552.5 0 52725.4 102221.3 0 3229.2 0 0 0 0 358573.4 44287.3 90353.3 84653.1 0 39897.3 4946 0 0 0 51047.3 1602007.2 0 0 4650740.7 0 1931439.6 17676.2 0 0 48998.1 49300.7 41312.9 0 149420 0 0 2759231.3 0 0 0 0 381.0759_20.7 C06493;C08473;C08474 WIN54954;5-(5-(26-Dichloro-4-(45-dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole;Cibarian;beta-D-Glucopyranose 16-bis(3-nitropropanoate);Coronarian;alpha-D-Glucopyranose 26-bis(3-nitropropanoate) M-H;M-H;M-H Multiple NA;NA;NA 381.0759 20.7 3;3;3 381.1555_45.6 24466246.1 0 20203664.7 20482601.5 6846776.4 0 0 0 0 0 0 0 0 0 0 0 0 6734077.9 0 0 0 0 0 0 0 20573316.1 20771080 0 0 0 0 0 7006539.1 0 0 7705721.6 0 0 0 0 0 6590355.5 0 0 0 0 0 0 19525019 18934201.6 0 0 14218596.9 14082028.3 0 0 0 0 0 0 0 0 0 0 0 4430368 0 0 0 0 0 0 0 0 14042398.3 14757612.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14138643.6 13971039.1 0 0 11513748.9 11395823.5 0 0 0 0 0 0 0 0 0 0 0 0 2300401.7 0 0 0 0 0 0 0 11833471.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12636619.7 12967988.6 0 0 17798154.8 15004747.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16099279.6 15089568.9 0 0 0 0 0 0 0 0 0 0 0 8537224 0 0 0 0 0 0 0 7289132.9 0 19777117.3 19761248.7 0 0 0 0 0 0 0 0 0 0 0 155375041.8 0 0 0 0 29744934.6 0 0 0 0 0 0 0 0 0 0 0 0 23810414.2 0 0 0 0 0 0 0 0 0 0 239502922.5 0 0 0 0 0 0 0 0 381.1555_45.6 - - - - - 381.1555 45.6 4 381.1737_260.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230083.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1153883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754964.1 0 0 0 0 0 0 861267.6 0 0 648783 0 0 0 0 0 0 0 0 0 3454810.1 580497.6 0 0 0 0 0 716231.9 6554699.1 0 0 0 719694.3 0 0 2132171.6 877177.1 2271285.5 0 0 0 1075033 542814.6 596461.5 2682557.5 0 0 0 0 0 3331665.4 682318.3 0 0 0 1266218.8 0 0 3183063 5446043.2 918341.3 2360233.5 727231 2120116.7 299713 615517.2 1841535 0 0 0 0 0 2301818.2 1323576.7 2573946.8 475658.9 0 0 0 0 3555693.8 1689403.6 2620011.7 0 0 2194796.8 0 91129.4 1322619.5 2339944.9 2393040.7 1696887.7 1550313.8 1308445.2 0 0 0 24477.6 3657323.2 2130352.6 0 1452499.3 3432617.2 441447.7 0 0 1063126.6 2950193.3 2479679.2 0 1307347 1216012.8 3928909.3 1560781.8 1376167.8 379991.6 2867676.3 2106129.7 1226119.4 0 2934853.3 1450279.4 522762 1649861 2211077.4 2136366.2 4288501 633340.1 0 852576.6 0 0 0 2745276.1 0 2286401.9 0 618080.6 0 0 0 0 0 381.1737_260.8 - - - - - 381.1737 260.8 4 381.2036_175.7 196908.7 859872.6 800030.3 808529.7 350910.1 0 419340.5 0 0 0 990652.5 0 0 0 0 432746.5 0 262744.1 790866.6 96763.7 0 0 449060.5 644010.9 127553.8 879163 775969.7 170874.5 0 1133091 0 194475 86897.5 0 0 198356.2 361355 0 0 336874.6 312702.1 0 0 115474.8 0 0 201164.6 0 977321 1061831.9 1625763.3 1364188.5 1031961 1113955.5 0 111405.7 0 0 0 0 241938.8 458671.4 189434.1 0 0 0 0 0 0 0 442279.6 0 0 0 995962.4 1025739.4 0 0 0 0 277482.2 223884.3 0 403433.1 0 380318.9 565325.3 0 0 200382.5 109358.8 357427.1 137299.4 0 0 0 103898.5 816504.8 738355.9 1348094.6 1269255.6 857456 894420.3 692503.5 103161.3 0 98666.4 0 0 0 0 374944.7 0 490872 435046.7 0 604532 543514.5 45979.7 0 0 791716 64178.8 886409 0 116639 0 0 414542.2 247015.4 703292.9 212526.1 0 0 669162.7 498967.3 246501.5 0 321410.8 390443.5 151798.3 127815.4 0 0 0 531422.2 1205558.7 1399400.5 1413056.5 872502.9 641094 641167.1 487276.2 387236.7 0 82708.5 25992.5 459648.2 0 0 0 0 0 0 837982.8 0 0 0 132486.8 1054149.7 0 0 0 694050.6 680659.8 344969.9 34567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234953.6 0 0 0 0 1246993.3 1235376.5 1062643.6 1348661.1 926417.3 861704.8 0 0 0 0 241237.1 374281.2 0 82995 236948 0 207210.1 304597.2 0 524981.9 0 0 0 0 0 0 945230.6 907660.9 0 0 519896.4 296061.4 0 0 0 0 0 0 18214.3 0 0 447921.8 0 236515.2 98387.1 0 0 903685.3 744455.9 1312179 0 381.2036_175.7 C09056 Ammoresinol M-H Unique NA 381.2036 175.7 2 381.2201_192.9 0 865047.7 842246.2 759459.6 0 0 0 0 0 0 665912.8 0 0 0 0 0 0 0 0 0 0 0 0 355634.6 0 1069233.1 970040.4 0 0 737508.5 0 0 601742.3 0 0 285090 423300.6 0 0 0 392244.3 0 0 0 0 0 0 0 870443.6 859509.6 1219259.6 769197.2 733221.7 975460.2 0 0 0 0 0 0 0 272544.2 0 0 0 0 0 0 0 0 79668.6 0 0 0 914397.4 934039.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717856 1083854.9 1062682.6 965921.6 837503.3 724095.6 0 0 0 0 0 0 0 0 0 0 0 462357.7 0 267384.1 305478.6 0 0 0 390235.9 0 1108084.7 0 0 0 0 0 0 0 0 0 0 0 512608 0 0 0 0 0 0 0 0 0 0 1200535.1 1253597.9 1094464.3 744059.4 789427.3 500185.3 0 0 0 0 0 0 0 0 0 0 0 0 390816 0 0 416849.2 0 1550551.1 0 0 0 940079.6 826999.3 280243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633488.8 0 1296058 1265029.7 823210 950613.7 1039920.8 688225.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1087195.9 1005738.2 0 0 138394.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676089.9 663413.1 1033211.6 0 381.2201_192.9 C07412 Pyrvinium M-H Unique NA 381.2201 192.9 3 381.2305_181.5 281525.6 4370094.4 2271245.5 2268884 1240681.8 985053.3 971128.1 143930.9 0 59569.8 4073777.3 433226.2 0 2693374.8 1891804.1 0 57964.9 1458442.1 381604.9 36781.4 112567.1 72697.6 58411.7 1570150.5 1257080.6 744682 1678130.9 822470.7 1121886.2 8219758.8 493029.1 0 3402738.6 55431.2 0 3078230.9 1460858.3 281066 0 26821.6 1297635.5 542881.7 370354.1 157932.6 665643.8 1852588.1 321813.2 1085680.4 1673016.3 1341721.1 1575928.6 768658.6 1103456.8 1171936.7 991826 1015358.9 872081.8 1132913 648175.8 598930.5 1241958.7 1187023.7 977791.5 12504097.5 860018.2 643200.9 858928.3 572230.6 869421.2 2123317.4 1342247.2 939149.7 746769.5 841154.4 1224920.5 1266678.3 1560790.2 1090085.8 680019.9 1422377.4 939057.5 1631873.8 1129363.6 857528.7 610972 574459.1 630177.9 633044.9 579619.3 667088.2 630259.6 823321.1 608699.4 671659.2 683771.6 740705.7 2570164.8 1180771.8 1178292.9 1065223.7 890313.4 1452992.6 2039038.8 14914.7 3156896.6 0 2035612.8 0 0 0 3957163.4 0 0 230387.7 2557375.9 0 4423420.6 1971661.6 5053277.6 0 0 2640218.1 211909.4 2770012.6 2705730 1268918 0 1209101 1680826.3 568350.9 2298154.1 875584.5 999625.7 677970.3 2619264.8 3128772.3 595615 193312 0 0 0 0 2019189 371973.9 259245.3 0 1996168.5 1347371.9 1581640.4 756352.4 2037399 2172703.4 1263380.3 2383209.8 0 3379872.5 766425 167755.3 33923.1 481697.9 81569.3 0 843188 1980327.6 6462560.8 790726.8 0 13930.1 3347901.2 1533620.7 1135299.7 0 0 1508558.2 2442788.8 1785844.4 3844529.8 1047024.3 0 793300.2 1326293.3 869404.8 0 0 0 80378.9 253068 228240.6 49464.6 528682.9 33791.9 2649977.8 319610.6 1022220.6 0 997706.8 3321858.8 2216437.3 2098677.4 4174472.3 1978765.7 1165364.9 1297463.9 1957357.1 1131964.2 0 3674883.8 1648533.6 234488 1298302.5 2298033.8 0 482551 1880709.7 236060.6 1643064.9 0 1381648.9 1245856.8 348272.2 0 162981.9 2312164.3 2570917.5 0 147168.3 4709016.7 647090.2 472955.6 51990 443647.1 86096.6 990963.4 921536.8 244704.1 922778.2 1549747 536228.7 2060517.7 866389.2 345671.7 0 0 2372071.3 2265924 1633773.9 179022.3 381.2305_181.5 C17770 Sarcostin M-H Unique NA 381.2305 181.5 2 381.2451_206.8 0 432621.3 0 56554.7 960785.6 0 0 975316.7 69030.1 0 0 0 0 0 0 0 0 3646406.3 4450818.3 0 1860248.1 0 0 0 777971.4 221132.3 337432 0 0 1475171.8 2923311.8 2307911 3500641 0 11577.6 0 325976 0 0 0 863049.7 1165726.7 60615.3 813122.7 0 0 1266858.4 0 0 0 0 275464.1 365477.9 376380.9 1047895.4 1180325.4 0 0 0 0 1067878.2 369448.4 0 10580960.2 218682.8 700278.3 306209.5 0 474226.8 0 316616.1 542934.4 0 201293.4 356023.2 379363.3 907726.6 252192.8 193871 360955.6 329233.6 466311.8 278017.8 385006.3 778366.4 166679.4 978880.8 0 0 361372 0 730140.1 0 0 0 0 1081166.3 318104.5 345694.5 318059.9 0 0 1600.5 0 1510155.5 0 0 0 1873412.3 0 0 1334183.9 57553.4 956928.1 0 0 902056.3 0 157409.5 482027.7 0 0 0 0 340212.9 612135.1 0 0 0 0 0 0 865903 1025980.4 0 3031179.2 0 0 1355404.3 1022977.3 0 272101.3 0 0 392109.7 539673.8 268448.9 167676.3 0 0 0 142266.8 1393020.5 0 0 1334198.2 1714708.4 1050090.5 0 0 0 398934.5 0 1746246.1 0 0 0 0 0 336621.2 0 0 0 0 22277.6 67241.2 73885.6 0 39711.4 0 3083968.2 0 0 0 0 282955.5 0 896398 0 442414.3 0 135705.2 829704.8 0 3739495.1 0 857381.9 0 0 145561 0 0 0 0 289651.4 0 825808.9 0 0 0 162093.5 0 440492.6 0 1636348.8 0 0 0 0 0 228599.8 952420.1 0 0 351942.8 0 0 0 0 0 0 2541226.2 0 0 0 1915332.6 0 0 0 9220 28884.1 0 0 0 0 0 2902504.5 381.2451_206.8 C14044;C14045 C25-Allenic-apo-aldehyde;(3S5R6R)-35-Dihydroxy-67-didehydro-56-dihydro-12-apo-beta-caroten-12-al;C25-Epoxy-apo-aldehyde;(3S5R6S)-56-Epoxy-3-hydroxy-56-dihydro-12-apo-beta-caroten-12-al M-H;M-H Multiple NA;NA 381.2451 206.8 3;3 381.2485_289.7 2686022.6 1095342.5 1215745.2 1143411.8 1040934.2 847957.7 645621.6 1104330 1053415.8 1621683.3 1293516.3 1097640.8 1135909.7 712179.7 1020965.8 1073027.2 869204.3 981388.6 1435830.4 1443266.5 2143240.2 973051.6 583662.5 919656.9 1314454.2 1178570.7 1103472.8 1267078.3 1369515.4 1254736 1092088.1 1608196.2 1197864.8 1285925 1579293.3 1176936.4 2424858.8 1623785.7 895519.7 2502751.7 0 1576267 2894004.7 1513643.9 1780470.4 1013564.9 1668769.2 1264033.8 1497975.5 1573378.4 1145268.6 659541.7 1477710.9 1411902.4 1899029.1 820467.6 3027882.6 1631820.9 1033998.8 1268918.2 1490328.7 1604779.2 756280.2 1425047 1473224.1 1582894.4 813976.9 852636.5 1173682.1 1266401.2 1783934.4 1639922.7 674478.3 1055370.5 1620973.7 1238434.2 919083.4 905858.9 2279427.1 2182961.9 821329.8 1580450.7 1742468.8 1328723.6 716950 352860.7 1404636.1 1272908.7 1420982.7 1567984.2 908338.5 1359776 1173687.4 1041403.3 1899863.7 1837498.9 2005577.3 1303471.9 1567503.2 907131.2 779342.5 1156558.6 1020479.6 702677.3 1534982.9 1150860.4 1830735.7 1523704.4 1782547.8 1523785.6 1222830.2 2009832.4 2108328.9 1125086.8 1873232.7 659579.4 1845721.1 1455269.4 1749466.1 1606100.8 405009.1 1436901.9 1252388.5 1218727.1 1561265.4 3047216.4 1537441 1144089.8 1599138.7 973193.2 758463.7 1633907.5 1390629.7 2162494.7 1126479.1 998617.3 1825127.8 0 1645262.5 1911366.7 902474.8 1845035.4 484260.9 654794.9 1095604.7 1382733 1512169.3 1569227.9 718041.9 629260.2 1378612.9 1483582.3 832184.8 1557504.1 1233169.8 902821.2 1715557.9 1559611 895138.4 1837376.3 1092608.4 1494450.1 1181801.5 2047340.2 1091490.1 715719.3 1259441.9 1055367.8 1004993.9 1694001.8 1427423.9 964969.6 1029986.7 1386552.4 1167635.7 898521.3 2689339.8 752805.9 2438612.3 1218545.9 1161631.2 847063 926393.3 1912423.4 1856197.4 1068038.3 1385250.9 1493691.5 1138210.8 2556895.3 748875.2 1025106.5 2500909.4 1769726.4 1985287.5 1336001 1559354 1445716.9 744736 771717.8 1069388.5 1204926.7 1567283.7 1049002.3 880988 1347820.4 1247471.8 1279224.7 865302.2 765308.9 1059955.3 1983823.2 1637284.7 1070690.3 1614017.3 973703.8 2531500.4 1515914.4 1223461.1 1278473.8 2189491.2 1628682.3 1236793.4 1261597.7 2167807 2002818.3 1214101 1206556 2860537.2 1380154.4 1648910.7 1959357.2 1311615.8 1535585.4 0 1526107.3 317023.7 2298265.7 1235355 1264918.1 317503.1 1411441.2 1249581.9 1289883.2 1320629.7 860787.7 1126454.8 381.2485_289.7 C01120 Sphinganine 1-phosphate;Dihydrosphingosine 1-phosphate M_[-0] Unique InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N 381.2485 289.7 2 381.2586_275.6 9032732.5 2310172.3 4314533.6 62563.1 3284778.8 3344311.7 1416289.4 3663713.2 2477779 137054.8 843669.3 5352091.1 8870702.8 3789708.2 4576728.4 3178763.9 5094502.7 1521206.7 6589191.1 3463222.2 0 4281813.8 1014856.3 1856305.4 6747769.5 2306328.8 464876.5 5326447.9 4789169 5907020.3 3125547.2 1810184.1 0 2058136.1 4411187.4 3626541.5 8068248.3 3679049.4 1353531.4 4394332.8 476900.2 3229953.9 6065479.1 7130387.8 5324095.2 2734067.3 1796661.1 636362.1 1583356.2 693731.5 1431922.6 1509666.3 1377228.5 3857264.1 1688288.9 3787687.3 7252003.4 8166314.1 4378079.6 4042854.7 6213282.3 6663729.8 3634316.8 1483228.2 2121169.1 6946657.3 439696.1 3947787.2 5985846.2 5356785.8 9178406 6109522.2 2386153.1 4005900.5 1826999.3 1711822.9 777529.7 3215193.8 7300195.6 4174952.9 4601475.9 1370364.2 6436194.2 957387.8 473263.9 462648.3 433813 579310.3 4631354.4 4371400.5 1040623.6 1783836.7 1271273.9 4768201.9 4072211 1732587.5 2174779.7 795741.2 798759.1 564608 1061725.5 1123497.4 1268683.7 2651427.5 1775176.2 4869207.2 3643947.3 1882146.4 1892888.1 7322125.2 1641345.4 1939580.7 2238641.1 1500715.6 1885993.7 1378266.1 7794871.6 2281805.8 6555373 1891897 1508860.1 2119452.2 1676924 1276458.9 1754610 5923958.2 6657798.2 3694300.3 9690044.8 3424661.1 1005704.2 1609162.2 2096310 2852270.4 1827278.5 6544068.6 6892536.5 0 2303799.8 7465504.9 3334873.7 2687458.8 1519705.6 1498857.3 9049705.7 4177833 2018838.7 1556705.8 1382137.4 65145.8 276741.9 627093.9 1433606.5 2488845.4 9557832.6 1386288.6 7883109.1 4073189.3 1951827.3 6098569.3 3374183.8 932835.7 2679418.2 6547621.8 5787831.4 8161778.7 5533537.7 3085601.8 1321592.8 1211071.6 2044613.8 857375.8 1781930.9 2801669.4 5185752.5 1262209.6 2562691 3229872.9 4608696.8 976947 1128764.8 1047735.9 2549890.9 3086971.2 6362348.3 3033923 3610571.7 3086763.3 1526243.1 4451698.7 720706.3 3920377 5576846.4 2030605.1 6863889.4 2237324.2 6534139.4 6632774.2 183120.8 2049321.5 3682679.2 2247659.6 5076394.9 1973841.4 1620447 2464005.7 4196494 3349970.8 4638222 3431364 3942834 3018328.7 3164012.3 1902868.6 3409976 3682954.2 3791110.9 4131956 1714089.8 6459283.6 4323044.2 4650469.9 4055183.3 4191460.7 4111418.9 3148142.2 1804482.5 2617438.7 2821255.8 6535966.9 2132466.1 4112847.2 4886488.8 2231075 0 1188016.1 2740432 8830954.8 0 3202908.8 1247839.5 1822708 3376745 2207676.5 1371840.3 672347.7 891380.7 381.2586_275.6 C10802 5-(Heptadec-12-enyl)resorcinol M+Cl Unique InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N 381.2586 275.6 4 381.2641_181.8 157168.9 165264.6 163877.9 188541.1 266881.4 357494.4 344877.5 325785.6 476959.9 190889.6 96103.1 349476.5 252886.2 461418.7 101787.4 168589.4 132753.4 248198.5 0 361242.8 217813.7 187862.3 310351.6 395804.7 304391 141400.9 145344 0 353165.5 214434.9 231207 334868.4 680157.6 259405.5 562866.8 295380.2 340161.4 0 1353504.3 228445.8 648156.1 349768.3 211767.3 311941.2 260554 402807.7 188808.6 912333.6 179626.8 114954.4 162562.6 104757.4 173727.1 195229.1 0 0 242290 227143.8 207328.5 0 236342.3 151172.8 0 0 370021.8 1015995 748782.2 387440.6 168388.1 220617.9 205541.7 621869.7 0 346075.4 118601.4 197800 726272.5 331457 0 147040.6 161712.7 264516.4 758115 126504.5 247776.8 553948.6 294711 304366.6 0 287619.6 476546.9 374845.3 487522.5 318209 0 148261.7 83016 167148.7 117700.6 142777.6 93323.2 224876.7 311658.4 288047.5 508873.2 726832.1 0 323520.4 0 0 213259.4 123526.6 329983.6 134869.6 369716.2 275959.4 402747.7 105241 841438.9 272955.6 87248.8 9408 501243.7 264039.6 224352.5 183130.3 0 352281.6 313375 204079.7 927491.1 223653.6 667638 324623.8 764827.1 109826.3 0 0 548631.3 178805.7 160015.2 270749.5 0 627564.2 132736.7 176193.8 269482 93925.1 181401 389678.2 165011.6 111195.5 243237.5 231271.7 258296.2 449140.6 380665.1 410959.2 299263.6 136559.6 260066.7 1138069.3 160184.5 0 387413.9 510193.3 246900.8 0 297422.2 214846.4 68816.8 413030.3 258312.8 264094.9 99839.6 207804.5 649934.3 0 290447.3 196851.8 333183.2 209007.3 0 0 0 146457.5 0 327408.8 303034.2 392145.6 998830.6 135781.6 578953.8 129544 0 139115.3 108476.5 0 292630.1 282870.8 51030.8 177995.9 24591.1 405604.2 227851.4 0 276417.4 318105.7 120213.5 547217.4 396924.5 447223 276054.1 135781.2 375940 86909.8 0 412411.4 151565.4 248990.1 207984.6 598736.5 128118.6 158753.8 0 1054405.1 417140.8 0 66156.1 404783.8 560247.1 413235.9 0 0 0 288008.2 175669.1 365702.9 0 162445.9 824357.4 425172.5 680517.8 186782.7 181887.4 249467.8 51422.5 381.2641_181.8 - - - - - 381.2641 181.8 4 381.2757_160.6 90763.9 1967351.5 94085.1 160027.3 142706 130694.1 109552.6 64184.4 161942.6 210952 292025.1 123066.3 70414.2 61774.9 187070.8 98804.3 199662.4 190493.1 184012.8 122936.1 196045.4 177303.6 103828.6 92379.6 115496.8 85684.3 82034.4 167300.2 134765.3 137745.6 0 53407.2 155424 156683.2 133517.3 160425.5 123643.2 0 58471 99885.2 108616.9 105072.8 196855.4 128572.5 205674.3 184091.7 98735.6 0 48982.9 59696.6 1656459.1 1694247.1 83762.7 78880.8 0 79749.5 205732.7 257334.1 134661.6 0 285195.5 145494.6 105367 0 268129.5 177010.9 119135.8 99873.9 137681.2 148117 60742.5 177558.9 0 161330.7 99897.6 104208.6 135487.2 125390.4 0 74321.2 93819 73878.7 84120.8 105675.2 92779.1 110104.5 73198.7 81590.2 0 114874.4 81381 62853.5 64208.4 165069.5 0 129986.8 104063.9 99831.9 111841.7 1716181.7 2116683.4 100121.6 99885 113307.3 115482.6 108494.1 0 105383 0 0 69733.4 61626.8 81200.1 89949.2 62093.7 131622.9 150531.1 72335.4 0 67362.8 168611.1 403226.8 98468.8 187640.5 166616.5 239984.9 0 75322.1 0 93457.9 57081.2 190847.8 0 0 0 225150.2 0 0 0 139020.7 65342.3 175224.6 120959.4 84111.2 80016.9 224096.8 213012.2 137263.5 972709.6 1246762.8 0 0 97355.4 89959.8 0 0 0 54965 0 103506.4 110347.6 62506.6 55009.6 0 193001.5 335036.2 0 0 65714.9 70274.8 37821.7 60139.2 74286.1 0 0 0 0 0 79210.7 66517.4 100210.4 169832.6 0 0 0 0 0 0 56386.4 0 0 0 113301.6 0 0 52505.4 0 0 1326355.9 1241166.2 63932.2 2058.2 0 0 121927.9 0 119657.3 12950.3 306607.3 0 0 0 428416.7 0 0 132974 0 76089.5 86104.1 139734.4 105491.4 106928.6 102367.2 95471.4 0 0 36230 0 0 0 79219.7 0 0 0 0 109002.1 179447.3 133609.1 0 0 106047.1 80871.7 0 132558.4 20222.1 1322050 39506.1 381.2757_160.6 C08157;C15283 Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate M-H2O-H;M-H2O-H Multiple InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA 381.2757 160.6 4;4 381.3005_297.7 0 0 231516.9 0 0 197172.8 732936.7 0 289694.3 0 0 243689.1 0 0 0 0 0 0 0 0 0 336029.9 196157.8 0 0 0 1524918.1 0 298117.9 0 0 1549932.9 0 0 0 0 0 0 324725.8 0 338514.2 0 430818.2 732817.3 263175.2 264445.7 0 302834.6 471562.4 1865412.1 0 2043086 0 1989829.1 0 0 249879.2 0 0 0 0 0 0 0 0 338728.1 0 1755424.4 0 464118.8 786105 0 0 611396.4 454671.8 246638.7 0 291088.1 468456.5 293882.9 263276 258418.4 0 311517 564658.3 355030.6 240584.2 271089.9 0 430908.1 735186.4 340762.8 166505 1028811 447602.8 401263.8 489020.5 365156.8 364960.6 355012.9 16044.8 450935.6 388723.1 159738.5 770743.8 579084.5 476012.3 217698.4 894001.4 548683.2 264722.6 330755.7 609878.7 119622.6 942968.7 140627.4 339912 374892.9 361037.7 377546.4 0 430498.8 549743.5 268789.1 481639.3 402920.2 0 686148.8 1105622.7 314705.7 35901.7 786493 504250.3 477641.8 209992.5 688961 568603.7 0 1418080.5 2779950.8 724912.8 972437.2 81402.8 167439.9 1018481.8 1251846.5 1403223.3 917800.6 277511.7 475547.9 657317.4 636390.1 442743.1 965296.6 1089418.9 404549.2 604601.7 528457.1 428468.4 458681.4 382116.5 319213.6 427675.3 586875.4 164522.9 297941.7 0 0 166033.7 226269.9 0 0 0 280451.5 0 459461.3 2590408.8 0 431016.6 0 202190 362447 0 0 0 0 0 550191.9 1393972.1 753941.9 121917.3 0 308142.7 255924.7 0 647246.5 2015186.3 276320.4 267205.2 164151.8 605765.4 778189 616452.2 275983.5 656587 923615.4 39224.6 0 0 0 87583.5 0 0 167528.5 2363415.2 959160.7 0 375910 136787.5 159333.7 485536.5 166570 1008737.2 345027.9 0 0 1086222.7 208496.3 208496.3 0 754119.3 0 0 545339.1 274902.9 0 0 412983.7 0 622099.1 274216.6 270628.4 411290.1 947320.5 1371474.3 96681.6 1597737.4 381.3005_297.7 C03199 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol M-H2O-H Unique NA 381.3005 297.7 4 381.3373_283.8 636735.7 552948 1004281.4 869636 707809.1 1563702.2 660385.9 476548.9 693094.4 2254360 453439.2 547004.3 0 0 500548.9 282066.4 841663.8 634445.1 497571.4 662135 354526 734360.2 613175.3 1181239.6 459611.2 475436.9 591554.9 507880.2 0 936278.8 0 566398.3 433266.1 453934.3 0 633641.7 1577351.5 2096805.3 2354232.9 1032788.4 919093.3 753386.3 674301.1 1304587.6 2005568.7 1853235.2 0 2731624.1 795397.3 801365.2 758782.7 287896.1 298335.3 586891.9 0 0 0 0 0 404161.1 1217083.7 0 0 0 0 0 293067.8 1357135.3 0 0 0 0 640708.2 1476833.5 806943 1323370.2 0 599028.4 0 0 453505.3 0 0 326990.3 0 1096209 2789104.8 0 0 0 0 0 0 0 0 0 978597.8 1564193 510549.2 1542734.9 358235.5 596225.3 562244.3 0 0 0 0 0 0 0 0 500488.7 0 0 0 0 0 0 0 2353288.9 0 0 0 672445.6 0 0 0 0 0 0 0 0 0 0 0 0 0 238766.3 883052.8 0 1168311.9 0 0 0 0 0 0 1334011.4 1734793.4 0 0 425145.7 0 0 0 0 0 0 0 0 0 1221386.7 0 0 0 578814.6 0 0 2003547.9 545683 0 0 0 654665.3 0 262516.1 0 0 0 0 2246596.6 0 0 0 0 356513 0 0 0 0 0 0 0 0 0 0 1436350.9 0 0 0 1658795 1878759.8 0 910397.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237411.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386473.7 0 0 143151.1 381.3373_283.8 - - - - - 381.3373 283.8 4 381.4874_19.1 631071.1 303976.7 2620835.3 358213.3 399107.8 395135.9 382469.4 436640.7 395927.9 473713.3 438004.6 493077.2 435218.4 3726569.2 1249801.5 393838.3 451343 451404 382227.3 390374.9 477681.9 387504.4 374953.1 455087.6 454349 390931 405433.8 360145.4 457203.1 422066.7 390869.7 364930.7 469005.4 720027.4 474815.7 368453.8 357670 438889.1 387919.8 430643.8 397671.4 358628 367494.5 357303.8 886206.1 411421.3 377961.1 370261.9 386568.7 377724.2 254595.6 0 0 0 373661.4 370742.1 448962.4 399077.4 415158.9 385197.6 536608.4 3556392.4 376595.6 337517.7 441015.1 417458.2 367827.8 411648.3 462677.9 740395.6 379216.1 370541 321649 834636.8 0 0 405262.4 467686.2 383690.7 346005.2 419113.8 368936.9 384954.1 401635.8 413002.8 345558.5 394678.9 530446.3 366404.6 416256.1 372227.9 362575.8 346847.6 352602.7 396362.7 320529.6 1684877.3 210429.5 2217755.1 0 0 0 1499594 250125.3 494526.6 1528464.7 418505.7 1499331.1 371745.3 286809 335562.7 206539.9 305034.8 1118992.4 900514.2 837159.3 467340.1 385196.1 245827.5 295423.1 315821.3 459540.1 210361.5 0 321863.1 323151.8 1034134.4 282240.9 382855.7 247628.6 269606 301281.6 365716.5 323681.6 288988 266256.2 635820.9 0 2654176.7 228422.6 628714.9 251642.5 290825.7 324831.6 423947.7 558894.9 0 0 0 295776.2 393087.5 347073.6 532522.8 349164.6 415304.3 359624.5 379758.5 423847.3 360047.2 711441 336586.6 404677.4 374891.7 397731 426680.3 425617.9 351228.8 390440.8 444377.1 441243.7 370037.5 400934.5 443757.7 394133.4 800435.6 399416.4 408212.7 432860.6 386648.1 3251307.1 385269.5 351426.6 380158 370771.7 380618.9 388713.2 388885 372629.7 372159 431006.8 392903.6 401564.4 379475.2 406720.4 438716.3 359698.6 2502446.8 2486891.2 389144 0 56619.9 3392913 531575.2 419276.4 426987.3 420559.7 420360.7 505696.2 471092 489375.5 413840.9 430545.9 509789.2 405242.9 465399.6 421069.7 320000.1 367900.4 518182.9 499161.9 416520.9 427043.4 60541.3 1678669 385611 427167.3 462669.9 487815.1 376613.7 562400.2 453976.9 378180 424290.6 392944.7 0 432115.8 416972.2 360907.6 453484 441490.7 394764.3 424809.2 344158.7 2236074.9 457215.8 374079.3 375856.3 381.4874_19.1 - - - - - 381.4874 19.1 4 381.7597_30 6760303.6 4086239.5 3424301.8 4701164.7 3556003.2 3913353.5 4228715.9 2536392.6 2348600.7 0 4056174.5 5419990.7 3812466.5 2661062.1 4417406.7 4709098.5 5393170.3 3909359.5 4858781 3348183.5 5543740.1 4260638.1 4238749.9 3214870.5 3259209 8164639.3 1857001.6 3717678.9 2626809.2 5401299.8 4929543.4 3721182.3 4759319.2 4373000.2 6533308.6 4357317.5 3132363.2 4302119.2 3728443.1 1790729.9 536155.3 4585073.9 4850269.2 2630414.8 3014524.2 4445581.8 1542015.3 2226209.2 7957395.1 3028542.5 9481301.8 6337272.8 0 7660981.8 4294977.3 2753391.3 3179956.2 3919585.6 4736324.7 3621476.2 2938669.4 4063602.5 4090002 3978447.1 3894971.6 2490917.5 4697161.7 4276299.5 4862974.1 3009586.1 4077683.9 3854966.5 4516032.8 3765103.9 1668141.6 2662245.8 4089664 2536481.8 3411215.8 3192611.9 2559204 2777435.4 3853655.1 4130229.6 3671717.2 3568292.5 4010535.7 3811250 3340247.8 3284112.6 4315959 3511369.7 4725649 3441956 3752700.6 3595856.8 1720017.5 14874667.6 7934700.8 2888371.4 0 1182805.3 87539.9 7029759.2 1547566.1 4103868.2 3453468 6348541.8 2570122.3 2471522.9 4695986.8 3513114 1824590.1 3983441.4 4610419.6 2307113.9 4848970.8 4889183.1 4221402.1 5305877 5646529 4954698.6 4245607.3 341997.4 4753687.2 4865525.3 7735846.9 2885253.8 2726729.5 3847100.4 3903300.2 5661099.4 3890624.4 2914204.5 4264315.1 5812631 4559600.1 0 3735848.1 3147121.1 5020633.7 3484278 2800572.7 4932898.1 5565015.1 2338017.7 8930231.6 1999020.3 19352.5 13507725.8 7440674.7 1902085.1 4400339.7 3110224.5 3211870.2 3756228.7 3368394.8 4122124.8 4117903.5 2289453.8 4601880.3 5336964.7 3525642.6 3472043.4 5199712.4 1050093.6 5377090.8 2740986.1 3844977.5 2091485.8 4617718.8 3123325.5 3511507.1 1246980.8 4056588 5075229 1357642.7 3307562.7 3512440.9 4150715.4 5614643.7 4684550.4 3696138.1 4799143.6 4514056.3 4986135.9 3902970.5 5685313.2 5083682.3 4185548.1 3555922.9 2597039.6 3612160.1 4603277.7 4102730.8 705752.6 3474952.4 0 3629879.9 1313217.3 6650633.7 6025121.1 2435983.5 5190993.5 4737227.2 4232995.4 5113670 4092594 2612535.9 3440078.3 8946184.4 4067181.3 6641168.5 3425457.2 4784974.2 2373068.3 2470781.6 2824064.6 3046624.4 2234029.8 3523631.1 4353515.4 7202326.1 6809705 2543375.3 3001392.9 4695841.9 3305504.2 4223376.3 2195559.9 2562924.7 3994045.9 2728959.1 2482892.7 0 2663813.8 2241169.7 3545082 2502839 2544388.9 2605329.9 2698021 2296098.6 4915153.9 10046338.8 7781357.5 2502148.7 381.7597_30 - - - - - 381.7597 30 4 381.8418_89.7 0 0 0 0 270854.5 344586.2 237847.9 386111 359556.5 247814.7 333079.8 391451.3 278676.6 223711.9 233721.8 348761.8 318577.3 512329 347007 144354.5 158106.8 195788.9 330873.1 373100.4 331777.2 0 0 276008.7 305178.1 143450.8 294111.8 160211.1 419375.8 184575.6 473984.7 388571 346447.7 191583.9 294865 316196.1 357626 436410 437875.3 211505.3 261435.2 289114.3 400697.3 233150.3 0 0 0 0 0 0 144428.4 214651.1 211025.3 352238 336531.5 346195.2 282811.4 344906.8 240672.3 193319.3 339990.3 304546.4 256102.8 242324.1 272214.1 327780.9 207430.4 221996.8 280088.9 303179 0 0 227040.2 222819.1 204587.3 394139.5 211020.2 206927.1 417792.6 187481.7 411953.5 285620 289728.3 502620.2 431336.3 450049.3 315763.4 414355.9 182338.7 477822 315019 456506.2 388490.7 0 0 0 0 0 0 237782.6 393563.6 378262 459048.5 348709.5 346565.4 342004.3 213581.2 204811.4 370413.4 493349.1 353067 312644.6 369543.9 163485.9 323672.6 207395.9 369124.3 384265.2 412059.4 0 222226.8 453276 392868 403571.5 348260.7 336826.6 195587.2 385993.8 416877.1 275697.1 143436.6 286591.2 260190.5 194256.8 184664.7 254442.6 332503.1 228576.8 339527 213513.9 383527.9 318572.5 0 0 0 0 0 0 286922.8 306539.6 456181.1 325978.5 228927.3 223337.1 407643 307206.3 281309.5 133127.7 361287.5 338207.5 499458.9 367094.8 307126.4 346198 432606 280109.4 290224.8 218360.9 437125.7 0 0 339978.9 560002.6 241109.8 301487.1 303499.7 364096.2 226359.9 214734.5 409991.8 398952.6 337795.9 262428.7 246581.8 254266.6 191821.5 174543.3 247082 191199.5 331436.9 196965.4 164867 0 0 0 0 0 0 249582.1 298845.2 387615.2 447631.6 235836 328337 220717 285316.1 195768.9 75405.8 333551 294063.2 275904.5 423631.1 503103.1 356755.3 234669.6 400975.9 178648.4 402642.7 0 0 241406 267200.2 442934.2 324758.1 247876.4 404585.3 338238.9 169859.7 306563.6 162995 202403 232672.8 438931.7 396020.5 220811.7 316601.2 354415.5 400957 344588.1 0 0 0 298490.7 381.8418_89.7 - - - - - 381.8418 89.7 4 381.8861_147.2 693560.4 0 0 0 365405.3 355287 268133.5 345531.5 378293.4 444151.1 309160.9 144780.4 201592.1 346330.4 265273 206210.4 406361 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281674.3 314934.2 272616.5 0 0 0 0 254102 148242.6 140426.6 397153 400295.8 200466.5 314911.1 339385.4 407632.6 363845.6 199312.3 187231.6 477684.8 408989.7 352575 536252 257323.5 376609.1 329712 238076.6 201169.7 243967.7 264098.5 0 74058.5 330255.6 358413.7 370875.5 379566.9 435275.4 123459 423927 407897.4 551359.8 505462.6 425381.2 317870.4 491310 452406.5 321106 223136.8 473593.1 500880.1 435051.7 436313.2 415885.3 0 919642.9 0 0 354851.9 0 376104.9 445916.4 268206.2 277532.1 290134.9 266886.8 241759.3 328731.5 338531.7 228250.4 312229.7 299739.5 269165.4 310823 286440.1 321560.1 284706 424893.9 301142.1 303409.2 0 0 288645.2 458561.4 360283.6 407382.5 218141.1 239267.9 335592 428385.3 305197.3 525465.6 1153333.4 296067.2 395506.4 496838.7 368143.6 282823.4 488180.8 421268.1 398299.7 0 331867.3 239068.7 191872 381.8861_147.2 C18831 Fenchlorazole-ethyl M-H2O-H Unique NA 381.8861 147.2 4 381.9686_31.9 1709237.5 59721117.9 50094742 45462250.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2474930.5 4687800.4 1589363.2 5179349 5124424.9 6290512.2 3032992.4 3029618.9 4360121.8 0 1995719.5 4820827.6 5223953.5 3885106.6 3116874.6 2513668.2 4968094.1 5632004.6 3962901.5 0 0 13051802.9 750183.5 3043112.8 3003314.1 0 3481032.2 2259865.9 1348014.5 3029450.4 2131638.1 3664438.7 2832051.1 3758070.9 1540471.9 2559461.1 8617921.9 7470714.5 2392264.6 2629845.1 5387646.7 767526.2 3108953.7 4404201.5 4582692.8 3325371.8 3356313.4 2313518.3 3392000.5 3909316.2 5846936.2 4176827.2 4717818.2 3410270.3 1491756.9 2695334.8 3861682.4 3782089.3 3940202.3 3787326.8 4325968.5 6046432.9 3704252 4283656.1 6054251.9 6722145.6 4661879.9 2826252.9 0 0 0 14061724.5 0 2365350.2 3235494.6 2646633.6 3219892.7 3078138.1 3098736.4 3267998.5 2651174.9 2845891.9 2757967.4 3917500.7 3009495.8 3445270.6 3505930.2 2853139.7 3172524.3 2626327.4 2835185.2 2932017 2709364.3 3382352 14665867.5 12402748.7 2651796.1 4033577.7 3134608.3 3263373.8 3477784.3 2738960.4 3235713.7 2714258 2890524.3 2605851 0 2602933.2 2428929.3 3205836.7 2215454.6 3199061.3 3188446.9 3141686.9 4421506 0 0 0 2507938.4 381.9787_24.5 - - - - - 381.9787 24.5 4 382.1567_59.9 4146245.5 0 2153030.2 2578557.3 0 0 0 0 0 0 4827746.2 0 0 0 0 0 0 0 1766584.4 0 0 0 0 5456998.7 0 2728171.8 3109525.1 0 0 10134818.5 0 0 1372224 0 0 0 6701353.1 0 0 0 0 0 0 0 906521.7 0 0 0 2726562.8 2627627.3 852656.3 0 2726048.6 2809157.1 0 0 0 0 0 0 0 2477684.5 0 0 0 0 0 0 0 0 2346920.8 0 0 0 2880731.4 2914001.4 0 0 0 0 3619581.1 0 0 0 0 0 0 0 0 0 0 3989528.4 0 0 0 0 0 3892300.5 2992151.8 0 0 2121716.9 1196915 0 0 0 0 0 0 0 0 0 0 0 7559263.2 0 3517237.4 3296616.3 0 0 0 1527997.4 0 1448564.8 0 0 0 0 5555577.6 0 0 4128890.8 0 0 0 5598483.6 0 0 0 0 0 0 0 0 0 0 1250765 1375171.5 0 0 4172292.6 3887673.1 0 2811913.6 0 0 0 0 0 0 0 0 2001525.4 0 6339247.9 0 0 0 3042137 0 0 0 0 3989398.4 3999899.3 1988010 2899178.6 0 0 0 2399720.8 0 0 0 0 0 2460403.4 0 0 0 0 0 0 0 2391304.2 0 5140289.1 4989705 0 0 0 0 0 0 0 0 0 0 0 27500762.4 0 0 0 0 5884969.8 0 0 0 0 0 0 0 0 0 0 0 0 4954513.1 0 0 0 0 0 0 0 0 0 0 42140250.1 0 0 0 0 0 0 0 0 382.1567_59.9 C07397 Quetiapine;2-2-(4-Dibenzobf14thiazepin-11-yl-1-piperazinyl)ethoxyethanol M-H Unique InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N 382.1567 59.9 3 382.2049_182.8 0 0 120598.8 130893 0 0 0 0 0 0 433438.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83723.4 0 0 0 290866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160636.6 150401.8 314828.9 235106.3 204175.1 241917.7 0 0 0 0 0 0 0 0 82404.3 0 0 0 0 0 0 0 0 0 0 238258.6 171785 189087.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587485.6 0 0 0 0 0 121161.5 112541.7 252058.8 230678.7 178023.2 168719.3 0 0 0 0 0 0 0 0 0 0 17558.4 0 0 279186.3 189325.8 0 0 0 0 0 167205.3 0 0 0 0 0 0 0 0 0 0 0 23890.9 0 0 0 0 0 0 0 0 0 0 239696.4 297794.2 331990.5 158357.9 124691.3 414621.9 0 0 0 0 0 0 0 0 0 0 0 0 507143.4 0 0 0 0 182920.8 0 0 0 151232.9 62210.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208161.8 218027 160968.8 225151.2 134063.2 167870.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209878.4 189918.9 0 0 582459.8 0 0 0 0 0 0 0 0 0 0 52334.7 0 0 0 0 0 175755.7 150726.1 191581.7 0 382.2049_182.8 C09056 Ammoresinol M_[-0] Unique NA 382.2049 182.8 2 382.2232_68 0 760.5 47502.7 0 0 333220.2 0 0 235618.9 209799.2 33010.2 187185.6 129828.6 0 0 0 0 0 156781.3 0 0 398072.9 0 98382.4 0 27317.5 60232.2 38973.3 262274.4 72681.2 0 0 278950 0 0 269930.9 179042.5 0 0 88593.9 99756.1 220839.9 0 97102.7 0 262240 0 0 0 0 118786.3 45929 0 0 0 0 0 250079.6 0 216243.3 102467.2 131389.7 0 0 0 0 0 0 0 0 163755.1 0 292325.9 0 400.4 4866 0 0 0 0 123813 0 0 0 0 0 0 0 297521.7 261577.8 0 151561.9 0 0 0 0 286370.2 29598.8 42341 22310.5 0 4683.2 18882.1 0 0 0 0 147426.1 0 0 346126.1 187179.5 185140.2 102616.1 156739.4 0 175556 197944.2 0 29356.5 0 173023.3 0 26145 0 0 0 0 69311.8 0 0 441637.9 217001.4 0 0 293529.4 0 0 0 193688.3 156964.9 126717.4 0 0 153400.8 142510.8 0 0 0 81849.3 35414.8 46254.3 118999.3 91066.6 201719.1 148770.8 0 165947.4 0 0 115122.2 0 67044.4 0 158586.2 206760.1 137776.2 740874.5 82081.1 137247.4 0 0 0 43541.1 29808.3 61573.7 84504.5 0 0 0 0 0 262792.8 0 0 0 136496.4 0 0 0 0 0 206288.9 132071.4 71725.4 0 55256.5 79246.6 81909.1 0 245464 19536.6 0 0 192491.5 0 118920.7 0 50611.6 330114 0 124801 251989.1 0 0 0 281140.6 0 0 244444.9 0 0 0 2746.6 0 0 18520 233483 0 0 149071.2 0 0 0 0 0 184775.4 245952.6 213789.1 0 0 0 0 51916 30763.8 0 0 382.2232_68 - - - - - 382.2232 68 4 382.2233_187.4 0 4743377.5 4099222.8 3548060.9 0 43062.6 0 0 159145.7 118942.6 1716731.7 36149.4 35919.1 0 0 0 0 0 1434268.8 0 0 124189.3 0 1393017.7 0 4800573.2 4671868.1 574153.5 42032.5 1854628.1 0 0 1340748.2 0 0 1650204 1187676.6 0 0 156153.8 160613.3 0 0 0 0 52958 0 0 2954306.2 3028461.1 4135518.9 3472986.8 3253259.5 3271806.5 0 0 0 0 0 0 0 394152.1 0 0 0 0 0 0 0 0 616355.1 0 0 0 3187068.2 3130394.7 0 0 0 0 197697.3 0 0 0 0 0 0 0 0 150970.8 0 335546.1 0 0 0 0 0 3103318.8 2972043.8 4071181 4307874.4 3502063.1 3466935.7 0 0 0 0 113046.5 0 0 0 211653.4 132216.7 109130 511024.2 0 1058156.7 1632111.8 0 0 0 1580795.4 0 3957246.9 0 0 0 0 556706 0 0 636216 14793.2 0 0 698948.9 0 0 0 179977.6 0 0 0 0 7911.2 0 4065171.6 3894615.5 3698104.9 3851200 3377100.3 3426904.3 280160.7 1319336.5 217158.2 271575.5 0 400009.2 0 0 183650.7 0 851225.1 0 1471591.1 293828.7 0 0 918937 325476.3 0 0 0 3660001.6 4011288.2 1069868.5 743852 0 0 0 0 0 0 0 239162.9 0 349261.7 0 0 0 0 0 233769.9 334605 0 0 5027213 5012992.7 4669790.4 4737236.2 4368946.8 4305926.4 0 0 0 0 118276.9 0 0 360176.3 0 0 94946.7 0 0 0 0 0 0 0 0 0 2763540.2 2704693.1 0 0 949994.7 155725.6 0 0 22037.2 0 0 0 0 0 14947.1 0 901380.7 0 0 0 0 2886258.5 3009635.8 3381578.7 0 382.2233_187.4 - - - - - 382.2233 187.4 4 382.2319_102.5 0 0 223284.8 178832.2 0 0 0 0 0 0 402236.6 0 0 0 0 0 0 0 149809.2 0 0 0 0 104210.4 0 176294.7 219770.6 0 0 448708.5 0 0 106137.8 0 0 161978.1 72846.9 0 61761.7 0 0 0 0 0 0 0 0 0 171893.9 162713.4 203181.1 280791 303344.4 190590 0 0 0 0 0 0 0 48561.4 0 0 0 0 0 0 0 0 97548.6 0 0 0 259858.7 251381.1 0 0 0 0 44782.2 0 0 0 0 0 0 0 0 0 0 63167.5 0 0 0 0 0 197598.4 149755.7 139364 199889.5 210219.3 132028.5 0 65906.3 163683.5 0 0 0 0 48191.6 0 0 0 153832.4 0 85517.7 204654.8 0 79872.5 0 154794.3 0 192210.4 0 0 0 0 54137.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359632.3 310763.8 157683.9 136193.3 235364.5 130271.7 0 76610.2 0 0 0 0 0 0 0 0 0 0 140407.4 0 0 0 69029 0 0 0 0 211292.1 165326.5 86940.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374507 210757.7 203255.4 216441.4 191789.1 207046.1 0 0 0 0 0 0 0 1021.8 0 0 0 0 0 0 0 0 0 0 0 0 216773.7 176157.9 0 0 257804.1 0 0 0 0 0 0 0 0 0 0 0 127930.8 0 0 0 0 141407.4 138732.9 175286 0 382.2319_102.5 - - - - - 382.2319 102.5 4 382.2345_184.8 0 1201846.9 2064221.1 1013656.4 122671.8 0 82496.3 0 0 0 695516.5 10569.7 0 210917.6 200415.3 0 0 177924.5 0 0 0 0 0 487622.4 143090.6 325591.6 601398.7 0 103053.2 888293.7 78125.8 0 0 997529.4 614411.3 735542.2 774665.9 0 0 0 162407.6 0 0 0 169877.7 212956.2 0 23579.1 551743.1 585029.5 335458.4 266525.6 344309 282492.9 204773.5 222212.1 149971.3 254186 126657.3 134117.6 263702 293311.5 210910.3 4007208.2 193043.2 0 227479.2 0 189550.4 460821 258151.9 222946.5 143347.8 171486.8 329411.1 258458.8 347669.1 239793.7 157930.6 252933.5 145359.3 349629.9 234406.5 199577.7 142387.2 0 0 0 159102.8 224861.1 0 139186.2 0 148985.6 146310 0 562468.9 298410.9 227602.8 331428.8 0 491960 139769.2 0 484824.9 0 250350.7 0 0 0 1392040.5 0 0 180234.9 0 0 642393.4 0 533847.6 0 0 0 0 1446196.2 384486 132411.8 0 0 300733.9 0 348455.3 0 76811.1 0 756886.2 438955.9 0 0 0 0 0 0 265654.4 0 0 0 534174 428500.1 252772.5 492798.5 507933.6 27003.8 35901.8 0 219060.7 345058.4 0 0 0 0 0 0 1491609.9 161306.2 980903.1 0 0 0 311428.8 131860.5 0 0 0 363416.5 649368.4 495404.5 715607.3 0 0 450903.8 0 0 0 0 0 0 0 0 0 0 0 370202.1 0 68341.6 0 0 575913.1 1373160.1 650987.5 513269.4 802149.9 0 0 0 38186.1 0 395288.6 111802.4 0 0 357048.6 0 0 178860.1 0 179921.7 0 56076 0 0 0 0 0 551006.9 0 0 0 192500.7 0 0 0 0 0 0 951127.3 0 197242 0 718040 19517.7 0 0 0 386355.6 0 0 0 382.2345_184.8 C17770 Sarcostin M_[-0] Unique NA 382.2345 184.8 2 382.2592_194.3 290802.7 650948.8 2155027.6 1920737.7 206688.7 251150 281644.5 439290.1 421527.5 958241.3 412420.2 310458.1 169432.4 396366.4 275019.3 344708.7 180295.5 342104.8 427492.6 536508.7 697378.7 702585.4 260952.9 250583.9 547918.1 1562195.7 2150576.5 489417.3 587237.7 461893.6 257885.8 523167.9 421870.6 305107.9 235584.8 158855.5 480611 399704.3 171613.3 246214.1 0 0 523731.4 0 388152.7 0 71385.3 160943 525757.4 270549.3 156336.8 806697.3 259121.8 216469.6 401216.5 0 406399.5 826151.6 186826.5 271666.9 573538.2 411443.9 58762.3 0 269424.4 332596.3 0 0 290174.2 683432.1 0 1414389.9 279043.8 516557.9 389299.2 287814.1 890989.3 443765.1 119970.7 689549.5 776789 220371.3 415582.5 28918.2 62709.5 0 382025.1 0 802360.7 0 0 0 283336.1 230478.4 331980.3 639150.9 1255470.4 0 708573.5 607618.1 833180.8 386864.6 0 0 749466.6 387679.9 600930.9 401941 1017476.7 854137.7 0 588261.4 503727.6 0 576438.5 0 680706 0 1174459.5 377423.7 0 344289.5 801712.6 152266.4 228080 732485 697058.4 170869.6 23840.5 0 0 600581.8 480915.3 719853 270841.6 316850 312414.3 0 0 490236.2 0 454943 0 0 463283.1 86188.7 310282.5 217578 0 145190 0 360976 15983.5 272523.2 383590.3 2818784.1 790951 307042.1 0 362645.3 190331.2 375325.6 0 303771.1 447048.4 724730.1 500587.3 262411.6 411069.5 0 117302.1 370746.5 0 295411.3 1135106 0 473838.2 374668.8 115223.5 417513.5 660142.5 0 0 250167 610210 262672 331493.8 401750.9 0 263381.5 0 0 297588.9 565856.5 342912.8 295513.5 345386.4 548797.2 882614 0 2008044.4 407422 364698.7 248655.1 341505.8 377701.9 311588.3 340657.7 0 376407.4 979698 912040 282200.4 298455.9 0 298545.3 1134456.1 300067.6 124460 385574.4 529019.4 115075.8 272472.4 866108.1 1114942.5 444703.1 0 0 0 0 546630.2 0 152243 688779 0 230897.3 0 277181 276409.6 55627.9 0 473837.6 0 88635.5 376180.2 275514.3 825202.1 382.2592_194.3 - - - - - 382.2592 194.3 4 382.2676_184.5 0 0 0 0 0 0 291549.3 101565.3 0 0 0 103111.7 246134.8 104687.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198118.1 0 975697.4 0 413418.3 0 0 0 0 0 0 171665.6 0 394021 0 0 0 0 0 0 0 0 0 0 0 558392.4 0 0 0 0 0 62738.1 133689.3 31187.6 0 0 0 83329.1 246828.3 0 0 0 168061.8 118689.4 0 0 0 0 0 0 0 168404.9 0 0 19167.8 0 0 0 0 99620.4 0 0 1965210.8 0 0 0 0 0 0 6054.5 0 34672.1 0 0 0 0 0 0 0 0 0 0 204080.7 0 0 958122 0 0 126229.9 0 0 0 277120.1 0 0 0 103786.2 0 18252.7 2666782.2 160287.8 0 0 0 0 0 0 177046.9 0 236670.4 0 0 0 0 0 0 0 0 0 0 0 85889.6 0 61078.3 69227.7 0 0 104381.2 0 0 253505.3 0 0 0 205124.3 0 0 42693 0 0 0 0 0 0 0 162323.9 0 0 0 0 0 0 0 435776.8 0 43902 93573.6 0 46413.7 2891596.3 0 0 0 0 0 0 0 0 0 0 823365 0 0 0 0 0 0 932988.4 0 0 0 0 0 20006.9 0 0 0 0 0 0 0 0 0 0 0 39763.2 0 0 0 0 0 0 0 43323.6 0 0 0 0 0 0 0 0 0 382.2676_184.5 C11306 Acetylleucyl-leucyl-norleucinal M-H Unique NA 382.2676 184.5 3 382.2961_186.9 250056.9 297137.1 293896.4 260129.9 463355.9 696465.9 311951 362870.4 686931.1 618048.9 439626.2 543024.2 388716.6 252056.4 456020 244818.1 204151.1 541104.2 830426.7 334221.3 303509.3 552248.3 368154 519402.2 475196.2 291227.3 224264 394519.7 675431.4 470885.5 370893 352861.1 798404 261076.4 298260.4 558071.7 353357.9 323533 440281.7 782483.4 246944.4 333412 726658.7 427820.7 570211 571788.1 280859.9 409548.8 283455.2 246693.6 225371.5 327638.4 431481.4 360523.5 353679.5 634184.2 536945.2 584505.9 376855.6 298194.8 467980.1 967303.7 443467 270656.4 487651.5 504542.7 394337.2 492400.1 435500.4 288507.5 442994.2 261211.9 287888.2 699884.6 368727.4 339714.1 209995 261545.1 339425 319570.3 244089 388260.7 410652.5 255892.7 395340.6 343355.8 1029638.1 353669.6 362251.6 229737.5 465751.5 443629.4 324267.9 648280.1 253728.4 432068.7 468219.8 356430.3 399032.5 260884 191561.3 323389.1 287124.4 292401.1 549718.3 500470.5 577682.7 338343.7 299853.9 324097.5 458740.1 429757.7 471576.3 277138.7 280768.6 436439.6 362760.6 554302.8 337587.3 409658.7 342660.2 1133774.8 281903.6 313724.7 574238.3 681603 413560.6 475538.2 187674.8 314570 276420.5 635109.2 605285 534231.9 274603.5 579172.6 480564.8 205119 405940.2 354352.4 242034.3 573481.2 412164.4 381457 456127.1 577632.4 262837.7 396240.1 230644.6 225597.6 249204.8 306860.9 419997.4 237080.2 469704.9 372942.3 386084.3 438883.6 335611.6 313007.9 665300.7 434469.3 617499.6 483347.3 426453.4 1236691.5 403256.2 337404.8 473269.3 324783 458591.3 259874.3 553730.3 310920.9 222025.6 371103.5 455185.1 358908.4 647455 301018.2 487172.9 617994.6 355290.9 420801.1 471763.1 309569.9 517909.6 234672.3 438837.7 362532.1 387824.6 240102 600331.5 363405 528885.1 288532 357151.8 488727.2 244911.1 250529.5 309166.3 311483.4 578276.3 251236.3 564161.8 490115.9 453108.4 407335.3 856447.9 161840.9 225585.5 239993.4 546353.7 304157.9 274968 305854.9 736405.9 371650.3 417632.9 637104.9 402536.2 414028.1 350288.7 416447.4 0 721463.9 355827.9 242654.2 256973.4 449932.3 410198.3 487827.3 512657.3 234221 0 360116.2 397469.6 880858.4 301267.4 446413.9 560392.7 637383.1 367853 310110 320864.9 308472.5 247759.1 382.2961_186.9 - - - - - 382.2961 186.9 4 382.3327_213.7 0 0 0 0 506798.8 279387.1 288773.3 142973 571709.5 324417.3 484172.6 184386.5 412558.8 52307.7 687320.7 0 536338.2 509019.3 944728.3 845640 277559.5 348527.8 362275.6 145828.4 966453.2 0 0 524493.7 1394488.7 686941.2 0 535104.6 0 734354.5 444280.4 0 139804.8 0 511937.8 573340.9 167495.8 445436.7 660884 0 3187235.2 1741124.6 0 288604.6 0 0 0 0 2782595.4 0 1624173 1237767.5 139307.4 345291.1 364315.9 114470.6 1420711.6 326928.7 0 0 0 430127.3 0 272304.9 190479.4 255114.1 216345 0 71471.9 0 0 0 0 236463.7 236784.4 0 2101779.3 0 0 0 0 0 0 0 520965.3 0 0 0 0 0 0 583025.3 1611341.2 0 0 0 0 0 0 0 0 261647.6 0 0 723350.6 502890.6 0 351374.5 0 0 2760663.5 0 0 587853.4 0 334921.8 0 0 888813.1 0 217202 0 189471.8 0 563884.6 221243 0 0 2840816.9 0 0 734404.3 0 0 319301.7 219647.6 222674.1 0 0 0 629106.4 0 274471.9 182035.4 0 0 0 0 302728.9 2675536.7 274534.9 1667998.8 0 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455268.7 233978.5 472371.3 339422.7 179462.6 536865.3 390813.4 554914 542734.2 464205.6 440394.4 549960.6 409279.9 372776.1 492504.9 257111.4 168380.1 9415.4 0 0 0 0 0 246013.5 344348.9 424413.2 261183.9 345175.3 281493.3 295409.5 299990.3 423201.6 316318.5 440656.8 330665.8 429194.1 423685.3 388556.4 410194.2 441198.1 438561.8 332813.6 437712.8 169928.5 444054 461376.5 521969.6 473610.7 434817.8 373943.6 420073.3 403051.4 303977.1 322455 412768.3 345255.5 459422.8 800410.6 457844.7 357424.9 417985 443613.9 389464.7 330830.3 401812.9 319615.2 0 202732.4 0 0 0 266302.1 365909.5 594056.5 287591.5 539917.8 529502.2 555234.8 239343.4 452014.6 527924.8 394546.7 525637.2 417224 365847.1 498267 559613 543547.5 432565.5 492502.4 423587.1 508890.1 481476.8 0 160985.4 286246.8 395220.5 382961.9 218318.4 256842 232587.2 473842.4 371229.1 358162.2 450842.8 238174.3 398052.7 500867.7 241930.7 451864.6 483204.4 528738 226645.4 418609.3 349307.1 442255.2 0 254584.6 78828.6 0 0 0 554502.1 317501.2 301501.3 349269 297277.9 294110.1 282021.1 177793.5 0 414952.1 0 268074 460005.8 247344.5 260549.3 383977.1 0 0 305792 261081.4 0 0 346029.9 371444.7 376855.2 439915.4 526880 597078.8 400479.9 0 387764.4 369707.5 719569.2 556422 514763.9 0 384446.1 478027.7 416828.7 510717.6 595864.2 0 0 177874.3 0 382.8873_140.5 - - - - - 382.8873 140.5 4 382.8949_38.4 0 3112320.9 2520399.2 0 0 694804.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1052620.7 0 1227556.5 0 929029.5 0 4213813.4 0 0 978297.8 0 0 949755.8 0 0 0 0 482732.8 0 0 0 0 0 0 1194427.5 0 710352.3 0 0 2773403.7 0 3707751.3 3049586.1 2061830.9 2460348.4 3687616.9 0 0 0 0 0 616837.7 0 0 3802326.5 553431.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467702.2 2356841.4 0 2022292.9 0 0 0 0 0 0 0 373601.7 0 0 349426.8 1141686.9 2301370.6 2760181.6 672344.3 532340.5 1552789.6 0 0 0 0 0 0 0 0 0 0 0 0 1012179.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3497090.7 4758250.6 0 0 0 0 0 0 0 0 0 0 0 0 1009973.1 0 0 0 0 0 0 0 0 0 0 1443658.3 0 0 817935 0 0 0 0 0 0 0 1104105.5 0 1204294.6 0 0 0 0 0 0 1293572 1024459.6 0 0 0 2839686.1 1164396.5 0 0 0 0 0 0 0 0 0 1374525.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386535.8 0 0 0 0 0 0 0 0 0 0 0 2379356.3 0 0 0 0 0 0 3725385.6 0 382.8949_38.4 C06650 23-Dihydroxy 111-Trichloro-22-bis(4-chlorophenyl)ethane;23-Dihydroxy DDT M-H Unique NA 382.8949 38.4 3 382.9558_144.8 1917284.1 1903947.5 3768510.7 3933415.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4216654 4156894.3 0 0 0 0 0 70602164.2 0 0 61734555.5 0 0 0 0 0 0 0 0 0 0 0 0 4013827.8 3939909.2 2432489.1 6689555.3 9658514 8864693.9 0 0 0 3200098.3 3813164.2 3286187.6 0 3200035.4 3432240.8 0 0 0 3199404.7 0 0 0 0 0 0 3454828.8 10848065.8 10811875.2 3221532 3503529.5 3401871.1 3272792 3763891.3 3317006.4 0 0 0 3323709.6 3199502.7 0 0 0 3719895.5 0 0 0 0 0 0 10389737.8 10116040.9 7437526.7 1357721.9 1995314 2062688.6 0 0 650650.3 0 0 0 477308.3 0 0 0 0 506623.8 0 0 0 0 480318.4 0 0 0 2115977.7 0 0 0 0 0 0 0 0 76524143.6 0 0 0 0 0 475780.3 0 0 0 0 53018707.6 0 0 2006622.8 2145493.4 1220921.5 3904463.8 4714680.2 5823645.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5312344.3 6308304.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7491359.4 5239770.4 4185061.7 4392011.5 7040429.1 6853358.6 0 0 0 0 0 0 0 0 0 0 0 2114959 0 0 0 0 0 0 0 0 7000896.1 6912231.2 0 0 0 1639144.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6970905.5 6912026 4891417.9 4468496.2 382.9558_144.8 C06329 2-Chloromaleylacetate 2M-H Unique NA 382.9558 144.8 4 382.9581_37.1 860818.3 8733676.1 6777622.6 6664633.3 1956512.8 2733369.3 2116944.6 2662423 0 2469470.5 1288726.1 2316808.3 0 0 0 0 1787322.3 0 1415741.1 1597028.5 1443905.5 2056675.3 1459999.4 1894403 1613531 6209129.7 6041441.4 0 1699550.7 1537471.5 1792692.8 0 1977854.4 1445777.1 0 1877430.7 1562480.9 1021547.7 1268396 0 0 0 0 1878317.4 0 2454110.5 1608821.2 2357025.3 10248160.4 8688143.4 4114420.8 5603910.9 1766799 980150.5 0 0 1971658.5 2696388.7 4832504 2426090.3 0 5416007.1 2793193.9 0 3686513.2 0 3454444 2531657.9 0 0 2007118.7 0 0 1810426 2212880 1730874.5 2253859.6 0 1497950 1253055.4 5332230.5 2053085.8 0 0 541333.3 2375206.3 0 1544603 0 0 345834.3 0 0 0 0 0 188828.6 8750314.8 8522122.5 3477658.5 6195741.3 4776596.9 6769933.7 0 0 5845910.5 0 1058964.1 0 2491306 0 0 0 0 1972004.4 2100481.3 0 2197671.4 0 1327792.1 0 1187922.3 0 6822794 0 0 0 4555893.4 0 0 0 0 0 0 0 0 683018.8 1145049.2 307874.8 1742046.8 596816.5 0 0 0 1637258 0 2278346 1745474.4 2467965 6015569.5 4140033.6 3177220.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4026934.4 4078389.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4446069.8 1960124.1 3600151.8 3777200 1225185.3 2450223 1015964.5 4546706.2 0 0 0 0 0 0 0 0 0 1836817.6 0 0 0 0 0 0 0 0 2829600.2 1103083.1 0 0 0 1532926.3 0 0 0 0 1173871 0 494907.8 0 0 0 0 0 0 0 0 5860808.5 4222544.1 6073968.1 0 382.9581_37.1 C06329 2-Chloromaleylacetate 2M-H Unique NA 382.9581 37.1 4 382.9664_20.1 142186 0 0 0 682744.2 0 0 0 0 0 0 403042.4 0 0 1381791.7 0 984561 0 0 0 1438439.2 0 0 929921.5 0 0 0 0 0 0 0 0 0 738241 0 0 0 0 0 880331.2 856778.9 0 0 0 0 0 0 938932.5 0 0 0 0 0 0 0 1076438.9 0 0 811768.6 0 0 0 0 0 110647.9 0 0 0 0 0 0 0 120575.4 1542490.3 0 0 0 0 0 341468.9 0 0 0 565285.6 416217.8 0 403875.5 0 0 2070272.2 256333.3 0 415741.9 0 600272.5 0 0 0 0 0 0 0 0 0 2349965 1225066.6 0 0 0 0 0 0 543500.9 0 1288901 118390.5 0 0 269769.2 0 600184.4 180911 0 0 0 0 0 0 133571.1 523959.7 381940 493370.3 0 0 741173.5 1422277.2 146858.8 0 251515 1658370.7 1396811.1 1286147 0 0 793860.9 123619.3 0 0 0 0 0 135110.1 0 0 0 82295.4 149261.1 1523701.4 0 1300436 1397017.6 0 470229 679229.9 630742.9 0 329518.8 760450.8 0 1052537.2 301669.7 359731.7 405005 0 0 403461.6 2256473 0 0 0 711869.2 814151 0 446747 1112523.3 0 0 1813656.1 1105721.6 566358.8 0 0 0 0 617472.2 695547.4 0 0 0 0 0 0 0 1403336.2 677621.3 0 635116 141186.5 0 0 0 131562.3 0 651970.5 0 0 0 0 24483.5 1085589.4 0 0 0 0 0 0 2291171.3 586656.2 877053.2 0 0 0 13046.4 647790.6 0 85072.2 0 0 0 0 854092.1 0 813126.2 0 0 0 1190726.4 382.9664_20.1 C18805 Pyrithiobac-sodium;Pyrithiobac sodium M+Cl Unique NA 382.9664 20.1 4 383.1429_169.1 0 0 0 0 0 250535.9 0 0 0 0 0 0 0 272075.9 0 0 0 236420.7 0 0 0 0 0 0 0 328635.4 287793.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246749.1 252406 0 0 141581.4 77902 0 0 0 0 0 0 0 201185.9 0 1015201 109142.6 0 0 0 0 0 0 1014019.1 0 0 183197.2 187237.7 123322.9 0 0 0 306505.5 405084.8 335101.9 289784.8 0 0 0 0 0 0 0 0 0 0 0 0 297408.8 101136.1 163313.4 145557.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373739.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280665 0 0 0 0 0 0 0 0 269109 276969.7 175077 185693.1 0 0 204124.5 0 0 0 0 324027.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208995.7 204105.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199100.8 550698.5 397795.1 0 0 0 0 0 0 0 0 0 0 0 0 48339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725726.9 383.1429_169.1 C11709;C17005 DU 122290;Callytriol C M+Na-2H;M+Cl Multiple NA;NA 383.1429 169.1 4;4 383.149_33.4 223107.7 518287.1 0 0 743471.9 62749.3 1633255 645217 613527.3 345287.3 4565687.7 490232.7 0 356507 0 1134885 1666816.9 645129.3 0 290792.4 0 0 2094288.2 1119692.4 0 0 0 0 733134.5 2250664.2 0 36015.8 0 457255.6 0 0 0 94604 1374677.1 0 52339.7 29584.9 1006931.3 1081183.4 199422.3 55113.4 0 145648.7 0 0 0 0 434278.9 0 2810524.6 557194.7 39491.8 73852.7 0 969825.1 868494.3 0 0 1279026.6 2597121.9 579135.1 745018 0 309750.5 427250.1 524376.5 0 331293.4 171517.6 0 0 125356.8 89472.5 0 64294.3 491462.4 3063193.6 1224046.2 74591.4 2222039.6 433231.3 0 0 0 493394.5 1724088.7 0 0 0 119142.4 290413.9 0 0 343640.3 0 0 0 0 294232.2 302540.1 262232.6 620994.7 0 709884.9 123929 0 473158 0 0 0 566662.1 0 0 0 794451.5 0 1352400.3 331123.7 0 132836.1 0 0 319650.8 1249541.3 1420660.8 0 433499.3 0 378463.1 160568.8 0 1445466.5 0 4694509.5 790168.1 1604426.8 0 0 0 1795986.5 0 0 0 0 160309.8 536553.1 0 1414842.8 2543821.8 1053334.3 2560139.3 442226.5 0 0 1442089.7 0 1324729.7 406582 304784.6 0 0 119583 0 2827782.1 1789729.4 0 2805258.3 0 0 0 0 0 793522.8 63044.5 29176.4 179171.9 71173.1 446398.4 0 1053066.5 0 0 0 0 11078.7 0 1122863.2 507407.2 0 0 109118.4 0 0 121374 182511.6 0 0 0 420754 0 210871.7 0 1440399.3 195111.6 0 106901.2 615047.1 266707.8 729333 0 252836.4 0 1811257.1 301199.5 0 0 343664.7 0 0 98193.6 600477.3 0 0 158503.6 925869.6 1685733.4 247938 0 2188870.3 0 0 0 2282805.6 0 93369.5 725456 681250.9 3144953.6 0 0 0 0 383.149_33.4 C10893 Schizandrin C;Wuweizisu C M-H Unique NA 383.149 33.4 3 383.1534_31.3 18775608.6 16496156.6 17435215 17960642.5 21918096.4 18167825.1 72135179.8 14935568 29607051 64576117.6 21505370.8 20550898.6 12738453.3 21183972.6 26833742.7 44117479.9 44266952.9 26051266.7 31398084.8 35411381.8 29297524.9 96884381.6 66360601.2 33648128.9 25829419.6 18819843.9 20166313.6 27567465.9 88299212.2 20801392.4 52782414.9 15834203.9 139670941.4 25693213.7 42736524.5 119924425.3 34981546.1 25112810.2 53819377.2 16037278.9 22803913.3 23699352.8 25920292.9 34216079.1 69165860.1 22813180.6 49763208 48874949 17759640.5 17178888.6 18748319.4 20195345.6 20195387 19682987 66891982.6 72091107.1 13885846.7 13223166.4 21611036.4 22729083.2 36236401 18621847.9 65532174.4 68350072.2 37575829.7 105448460.1 24146045.7 76677288.4 21223687.3 27128088.5 15542308.6 30869511 21314461.4 27856052.1 20532000.4 16734305.3 24456293.3 20252640 37714851.4 13990811.9 48893323.9 11713358.5 130561338.5 14961911.5 51265991.9 24519786.6 49883742 106528105 26081583.3 23022649.3 27970841.5 52744354.8 22571040.9 28561642.4 15288866.1 41071227 30991935.7 20696808.6 19024183 23451468.5 15504690.7 14908814.5 14555459.5 19712901 50934395.2 46002958.4 14386822.5 9497578.2 83423801.3 28566243.5 29143682.6 42972992.8 33792654.1 23063477.2 117225389.5 49078244.3 32645319.8 23990732.7 12220462 22115682 41489282.5 34413688.8 30787009.3 17472572.1 48586909.3 24654492.3 54893958.9 22866954 98470753.1 24058975 56152463.5 35144652.4 16583436.3 57911151.2 51859720.5 30974442.3 13393318 32229824.5 19913845.5 93485665 52688360 61278386.4 35896390.8 9375890.2 68848820.8 23421152.3 20679670.4 20936714.8 14242733.8 16034600.5 15269700.4 16806360.9 74850330.8 9547625.6 97568649.5 10983108.2 25288470.2 75419003.9 56112397 22500060.6 72756592.6 45262249.5 27792641.2 46292196.1 27660944.1 19656544.2 70783999.7 54450135.2 24605597.5 23619719.7 38169875.9 53589442.1 63364998 14143536.6 14795375.2 9900013.2 27179743.9 22539369.8 12280828.5 8318678.2 27934509.6 13833103.4 51184955.3 9079874.4 64885613.9 50209785.5 33974214.2 64901818.3 10887149.2 10341246.6 34129032.6 41070312.5 118245818.1 78806850 24032684.6 7733771.2 29872219.9 18079269.9 18174082.9 19073103.8 19422677.2 18080491.9 4101959.7 24585746.8 22333225.1 5003079.6 16649041.1 18682771.4 14901419.4 47226601.7 39477643.5 37009332 36066100.9 69643854 9231373.7 34991644.9 19819967.5 69195409.4 15932073.4 22525268.8 52471594.6 15953494.8 17403545.4 15686983.3 22843707.4 87174544.6 30219308.5 11164279.8 30870998.3 42716155.9 70801118.9 47731360.3 20964726.4 27694552.9 103164512.4 33188974.6 30558670.2 103408431.5 63897548.8 17328635.1 95192167.7 92038241.8 49617912.4 20953610.6 17513660.4 21380671.5 23928134.8 383.1534_31.3 C10893 Schizandrin C;Wuweizisu C M-H Unique NA 383.1534 31.3 3 383.2076_52.3 0 1940211.2 1379583 1422338.2 0 0 0 0 0 0 3547064.2 0 0 0 0 0 0 0 0 0 0 0 0 1450150.7 0 1424821.6 1505401.1 0 0 7812905.1 0 0 2099077.9 0 0 2151850 1207579 0 0 0 0 0 0 0 0 0 0 0 1387130.3 1226650.5 1598860.1 2645059.6 1179707 1427425.6 0 0 0 0 0 0 0 3099102.3 0 0 0 0 0 0 0 0 2138953.5 0 0 0 2075078.6 1080427.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1117858.4 1443743.3 2842982.9 2313855.3 1206121.2 957484.3 0 0 0 0 0 0 0 0 0 0 0 3486370.4 0 2143515.6 3877787.4 0 0 0 4080092.9 0 1125052.8 0 0 0 0 677223.3 0 0 0 0 0 0 585953.4 0 0 0 0 0 0 0 0 0 0 2147999.1 1881077.8 3460747.4 2775814.4 1811632.6 540629.2 0 800022.9 0 0 0 0 0 0 0 0 0 0 1283220.3 0 0 0 1170167.9 0 0 0 0 1737905.8 1084200.6 6366365.6 290225.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2487910.5 2720809.6 2795842.3 3126179.8 1510238.6 1268655.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764943.7 1420899.4 0 0 3161122.5 0 0 0 0 0 0 0 0 0 0 0 1610930.9 0 0 0 0 1722105.3 933005.3 4007455.1 0 383.2076_52.3 C17709;C17976;C17977;C17978 Fortimicin B;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 383.2076 52.3 4;4;4;4 383.2234_189.8 0 899609.5 821413.6 753577.3 0 0 0 384233.3 623264.9 0 327972.2 0 133102.7 96340.5 399475.5 319244.5 221378.7 482667.8 1868300.4 603822.5 0 0 0 478578.1 0 855631 793423.6 0 0 715505.2 0 1143759.4 518289.7 0 0 333679.5 0 0 0 414102.6 539375 239388.2 0 182481.1 0 0 0 56250.7 586568 665540.1 967005 599960.9 883255.3 848693 300626.1 938954.9 0 0 0 0 538509.9 0 136484.1 1552018.1 0 0 0 0 536731 0 222545.6 212278.6 0 0 858137.1 831054.2 0 0 0 0 0 163307.3 0 0 0 0 144503.4 0 0 166825.8 0 274563.3 0 0 0 0 155106.3 812038 804357 779866.8 1052971.5 944418.3 870550.7 0 0 0 246178 0 317439.3 0 174185.6 0 607033.8 402096 160313.6 0 359790.6 0 209061.4 0 142117.8 0 0 1134835 299294.6 189203.9 0 0 0 0 0 0 251988.7 376544.9 0 276606.7 0 0 749425.8 313040.6 0 0 0 0 0 0 1177757.3 1049948.7 968275.9 840260.1 926525.7 783936.3 0 301596.1 0 238775.2 0 461682.5 0 0 0 0 0 0 309911.8 0 0 0 213526.8 106450.5 0 0 0 831607 969036.2 0 0 0 0 0 0 0 0 0 0 167425.1 0 96085.8 0 0 0 0 220892.1 0 315739.8 0 1155358.9 1060868.9 946817.7 680774.6 873989.2 1156371.8 0 0 0 0 410458.4 0 0 0 180207.5 0 254020.9 0 0 0 109258.7 0 0 0 0 0 938182.4 864216.3 0 0 0 31285.8 0 0 0 0 0 0 0 0 0 0 132952.3 0 0 0 0 723966.5 606454.3 806814.4 0 383.2234_189.8 C08151;C12724;C13077;C15350;C17058;C18535;C19643 Megestrol acetate;Ethynodiol diacetate;Estradiol dipropionate;Estra-135(10)-triene-316alpha-diol dipropionate;Resibufogenin;Bufogein;Acequinocyl;Scillarenin;3beta14-Dihydroxy-14beta-bufa-42022-trienolide M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N;NA;NA;InChIKey=FSCNUJMKSQHQSY-UHFFFAOYNA-N;NA;NA 383.2234 189.8 3;3;3;3;3;3;3 383.242_147 0 408370.5 431212.1 401148.1 117118.9 87662.5 280696 697319.3 23524.9 57518.5 148992.2 79682.9 147019.7 0 217103.8 58207.6 122533.8 46296 0 106326.7 63166.6 180192.1 100140.8 0 0 481869.5 490281.2 68102.1 198548.1 0 380809.8 0 0 0 23624 0 0 142963.8 30724.1 45488.1 292313.6 0 46858.8 88545 168912 153254.7 0 104195.6 400383.5 427903.6 684028.7 636095 343521.7 336965.4 0 0 175959.1 0 0 175106.3 0 85518.2 70143.7 496506.5 78607.4 0 83272.5 68267.3 0 73629.9 0 0 0 92435.7 350124.8 363899.8 0 99264.9 64006.9 79762.7 0 0 0 56917 794709.2 522560.6 445127.2 0 86799.9 59946.8 178848.3 0 40196 111510 0 68887.5 67612.9 298109.4 179229.5 382322.4 459219.8 300706.2 300679.2 152467 0 0 0 31321.2 0 0 142909.3 16267 469809.1 86489.3 0 0 0 0 183604.7 0 0 0 0 386479 0 0 0 0 0 53724.9 112344.5 0 0 0 0 0 62901.1 0 60512.1 113717.8 43779.8 0 96321.2 0 0 55060.8 470901 552029.4 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6695668.8 2930464.8 12454943 13166871.1 7658804.9 20908913.9 4293136.3 15547987.2 2798428.8 3632328.6 1841940.3 3670212.5 2509470.1 3246235 2719270.9 2300400.1 3671687.2 2779383.2 7527537.7 1704693.9 8416298.9 2886029.6 26225317.8 2213202 9783080.3 3099383.3 9715471.2 20295920.9 3516939.1 3105855.2 3305969.9 9589997.4 3669305.7 3817494.3 2665178.6 7731783.3 4677536.6 5318016.7 5311646 3456546.5 5972213.4 4169229.9 2834949 1931523.8 10084607.6 7749125.1 1199462 410235.3 14059016.9 3129147.2 2142637.2 4447894 3577081.1 1760744.7 23023528.3 8093948.7 2951652.2 1619269.9 624378.5 2293719.7 6930292.1 4480760.2 4280424.3 4858048 9073021.2 2536412.2 10474745.4 2188223.9 20091463.7 2547400.7 10620894.9 5370748.9 1678265 11654332.2 7625596.5 3393375.6 595834.1 10734221.3 3096735.3 17114280.7 9436649.3 12187079.6 4003811.6 546774.3 13002815.4 2448295.6 6789313.4 7983072.7 7075850.8 2297946.4 2728770.3 1814314.8 13477629.2 1054219.6 27385300.9 1236879.5 3078508.4 13405078.5 10389491.2 2890992.4 11913709.3 7964952.4 2974369.1 6106974.5 4368600 3304345.1 12621907.2 9774340.2 2993339.1 2544736.1 7709826.1 10486111.1 11258529.1 4166523.3 1447330.8 1949189.3 3926637.4 2872968.5 1815593.5 1334786.5 3538990.5 1650340.5 9387668 2388155.1 11881438.9 8470570.2 6100485.3 11134709.3 1395558.8 1491030.6 6454648.7 8899858.1 21201056.6 13639419.5 3969054.1 1042136.3 3440458.4 3813623.2 3451957.5 2514343.1 4529882.4 6941070 765820.2 2703068.4 3604211.7 1263736.2 1465776.8 2839494.9 1900197.3 7893942.8 5204249.1 4943968.7 5917116.9 13206110.7 1488406 4376194.1 2687924.9 10782098.4 2101781.9 3159325.3 11481308 1968201.1 2001523.7 4349161.8 2591044.1 14974360.2 3997721.5 1150921.8 3636608.5 8913603.1 14235211.3 8906468.9 3453486.1 5215743.7 26117258.5 6315268.2 4478817.3 19031877 11316241.5 3196924.5 16810301.2 17006169.6 8903340.6 2833220 2923801.8 3630126.3 2395347.6 384.1568_34 C12221;C12337 Myxochelin B;Dioncophylline C M-H2O-H;M+Na-2H Multiple NA;NA 384.1568 34 4;4 384.1825_167.4 0 52080.2 27612.2 32673 0 217543.4 0 86761.6 199360.5 505703.9 125793.7 165041.4 136287.7 39273 154528.9 751437.3 0 68715.1 559254.6 61330.5 201512.2 391127.4 0 121576.1 67466.9 65584.7 17699.4 0 0 133887.2 0 247680 0 143591.4 0 14905.1 135622.3 91833.2 0 190998.7 1102925.3 131343.5 57271.2 542582.7 178123.8 197922.3 0 0 19700.6 22982.5 30164.2 38196.7 0 21797.4 0 664418.4 67148.1 120183 113383.6 81083 0 73469.4 0 0 0 0 0 0 117223.4 342484 34278.2 151409.3 201586.3 287894 37376.7 0 0 180071.1 0 0 0 524966.7 0 28919.2 106572.6 0 155815.5 0 117092.7 758943.7 0 0 0 575594.1 0 108608.5 98629 0 23342.4 57877.4 91712.8 78284.7 73593.6 102313.3 0 0 121732.2 105975.2 0 138192.8 141314.1 681144.9 183127 751192.4 108158.1 148255 110506.1 119387 96397.8 168717.1 155180.6 132456.6 0 77421.5 0 303019.8 0 99862.7 80070.3 0 125352.1 151577.1 104047.4 0 0 0 109319.5 0 1431041.8 437033.5 0 163409.9 80511.8 69459.3 108335.7 489558.4 86209.1 106366.3 77102.2 12118.8 0 0 629346 11353.9 0 422856.1 57613.4 836168.5 0 51991.3 113457.7 0 3767.5 76452.3 90431.2 465266.6 0 0 135560.5 912543.9 0 0 0 0 5085 0 42077 84586 193273.6 86043.1 132409.6 258461.2 0 0 0 99695.8 212972.8 103676.8 210986.5 15535.4 0 556198.3 0 0 161597.1 52312.6 0 0 5818.3 9053 4320.2 0 160590.2 68727.3 0 207997.6 749310.6 7033 27317 0 0 0 589765.1 0 36163.3 334469.6 340521.5 0 79632.9 71538.4 0 96964.4 0 0 0 0 132942.7 424590.8 0 430887.4 0 0 91833.3 0 0 154087.4 172613.8 0 0 72487.3 0 0 562605.6 0 0 0 0 384.1825_167.4 C16709;C16714 O-Methylandrocymbine;Kreysigine M-H;M-H Multiple NA;NA 384.1825 167.4 3;3 384.2162_226.1 236468.2 68124.3 336358.8 383552 358435.4 561961 377151.2 283055.6 826382 1226246.3 268395.3 398177.2 633621 164802.9 794397.8 1358893.6 483118.9 750055.5 428608.6 1221745.1 1456541.5 1079257.6 198417.8 335209.7 606252.7 197473.4 706121.8 235230.3 520712.2 369333.7 429317.3 544122.8 1600090.7 931389.4 312632.9 450653.5 821432.6 758659.5 155583.2 380583.3 0 364480.5 848892.3 473339.8 0 184217.8 613900.4 108354.2 13254.8 216676 8935.7 245247.8 107279.2 270967.1 594992.1 187358.9 897729.1 826363.2 424424 185994.4 385222 459009.6 210401.2 158190.2 329210.4 991402.7 0 0 905566.8 808852.1 147448.4 1071760.4 277639.3 645444.8 206832 290129.1 0 220414.1 772001.8 669979.8 555126.8 599943.3 0 673202.1 2943.1 68979.4 376960.5 0 1336049.3 498989.5 258136.1 0 619167.5 496418.1 297968 1540167.1 790390.2 70610.8 74283.7 0 0 465471.7 88834.1 92268.9 718831.3 274732.9 584513.1 393516.8 1157326.1 1186940.7 244515.5 977394 532223.9 337387.9 631932.2 38647.8 1105965.3 183483.6 469624 319087 0 580068.1 612676.8 53339.8 0 504525.3 0 163100.6 323165.1 0 0 502206.4 200066.2 0 0 977108.3 281352.4 0 286375.7 786272.5 0 1447926.3 0 0 20384 199696.1 0 0 0 0 0 0 0 0 572982.5 0 366970 0 194897.8 229814.3 0 0 0 526384 0 0 345886.4 0 0 0 0 0 0 0 0 0 454450.8 0 0 0 0 0 1363391.9 0 0 0 0 0 0 182913.9 0 0 0 0 0 0 0 0 0 0 0 0 0 426221.9 0 0 353373.1 279262.4 258912 0 278045 569076.4 1739568.2 0 0 0 434188.4 0 0 230619.7 0 318075.7 0 0 0 0 0 0 0 402613 0 0 0 0 0 386238.2 0 0 0 0 0 0 0 0 0 0 0 384.2162_226.1 - - - - - 384.2162 226.1 4 384.2387_124.3 72111.8 0 0 56851.9 0 462498.7 115689 127171.7 142008.5 487636.5 92457.2 144452.4 90446.5 88928.1 52273.5 0 0 190374.7 318673.8 124132.2 186334.4 465175.1 134502.7 98422.1 178524 84540.7 164953.4 0 692952.6 198972.4 0 97924.6 334774.8 104064.7 364325.6 156888.5 234652 232347.7 0 144310.5 142781.2 307156.9 178167.8 98160.2 0 260411.3 0 0 26045 165374.8 130015.8 196947.2 0 93188.8 420208.1 167588.5 0 214263 0 0 0 0 128496.1 271690.1 76976.7 48629.8 0 0 0 303065.6 0 337600.3 206211 0 131173.1 119560.3 0 150322.4 0 0 0 0 0 0 182263.1 207340.9 125759.2 0 392311.3 0 0 0 0 0 0 128176.5 370535.2 9550.9 88547.7 81707.6 199749.5 44713.3 127374.5 0 71406.3 134504.9 148881.5 234413.7 211040.8 174399 269845.7 0 279688 133487.7 116132.1 211522.7 248822.6 67435.6 161344.6 162349.5 408446.7 142815.2 124613.8 61677.8 0 86288 287352.7 567866.9 78832.3 0 0 747181.9 187537.2 0 0 150491.5 141824.2 0 0 0 0 243524.5 231266.5 208499.3 239465.1 0 0 80900.1 62601 185596.7 80041.6 57840.2 140662.9 119491 252365.9 176716.8 0 0 0 192260.5 211600.9 142818 0 109657.2 271614.5 799367.5 138072.5 0 142454.3 0 0 155710.1 237727.1 108634.5 94483.3 0 87892.7 0 259100.7 148774.6 235390.8 156734.9 80473.6 0 0 71948.8 554035.5 87152.8 217080.9 114965.3 0 0 253616.7 226211.6 344010.9 144107.2 145952 204122.3 116102.3 163001.2 125188.2 64462.9 0 0 0 161505.2 161242.9 0 170385.2 114176.4 119956.6 0 403973.8 0 560510.4 0 518391.1 214957.5 63806.5 236234.5 0 178640.6 97886.9 27390.5 0 301791.8 0 219420.1 0 0 280503.9 0 18782.9 0 0 235773.3 166649.4 263461.5 166737.7 0 0 0 0 177040.1 169308.3 258942.2 62767.6 384.2387_124.3 C06861 Buspirone M-H Unique InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N 384.2387 124.3 3 384.2582_183.6 0 0 0 0 350441.1 121601.3 106405.1 253803.3 398480.9 418636 162472.3 89125 84353.5 107740 147971.5 0 81391.9 274471.6 189532.3 138436.4 151779.6 133920.1 69247.7 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55557259.6 48480741.4 49319984.2 69866936.1 61246521.9 62598592 50739559.2 55327056.2 69026422.5 52937914.9 48971173.9 55658951 62047107.1 63956644.4 53042010.2 58400791.7 61666113.3 30425275.8 33595428.3 41509951.7 72693059.5 54158618.1 60611557.1 55641322.4 60434439.6 65866322.9 25437259.8 63474604.9 58801542.9 67428561.8 60658660.8 59144416.7 61590757.5 66520969.9 60651585.4 71005725.3 59255140.8 60331951.4 70409859.3 75909353.6 38306111.5 37027862.7 21656330.2 16336391.7 30338138 27284776.7 56554681 52775028.2 72669934.5 69845709.4 62227478.5 50805816.9 65578633.3 36892443.7 55130232.1 55656727.1 66766648.4 52506050.8 61275157.7 62751394.5 62771667.7 52388390.5 45598958.7 54490719.9 58693402 56426744.3 27069002.7 33889444.3 69033617.2 64839909.1 59990524 57856962.1 64906874.3 61858840.7 54495324.9 64820225.9 70921780.6 68026007.5 61577654.9 60210624.4 56493779.7 55225632.6 53205379.5 60094155.3 47020117 65817867.2 68578480.2 61830981.4 60286669.6 33847319.9 39809721.3 15717714.8 27897473 35457987.1 38239959.3 63945679.2 74725506.8 66889135 64238966.4 60310373.7 70126468 50479975.9 56647978.1 55559435.1 59225322.9 52913529.7 59770250.6 73639559.2 64541118.8 65863832.9 59148258.2 58682314.5 62015536.2 63799284.4 61479711 42119164 63974581.5 61984221.1 32870747.6 64140594.7 64426404.7 62710657.1 61709226 60077131.7 54240561.8 56009391.6 63702502.6 51939746.3 62176746.4 19000266.5 68878761 58250567.7 60199840 63110266.3 56196729.5 62569745.8 55414105.2 48450624.6 28438274.9 29984652.5 22420915.8 25551966.3 37289860 52311436.4 55833968.5 82737304.2 21988232.7 63974051.5 68618886.6 67826959.9 61229760 70751584.1 62151775.2 61106016.5 60194351.8 58130960.7 47997593.2 27638725.6 63619560.6 69658802.1 57990926.5 64969632 63600928.4 61329565.8 64413171.4 35990287.2 43123573.5 56543477.5 54854507.5 51431922.6 56686351.9 56111344 50507953.8 57310856.9 62096210.5 58154660.6 58988612.9 56984840.3 55671391.1 51812480.9 57444021.2 61505643.9 63570730.2 67731593 61235253 63881697.2 58030300.9 57758409.3 21436626.9 15305574.9 24117096.9 18353822.7 33636622.4 33970872.6 63794885.4 52886311.5 59488910.5 50047163.8 45332499.3 59379981.6 63092326.4 63726145.8 59716057.4 57067578.3 60316413.1 54850797.3 63991220 58254502.2 61854810.5 56990331.4 66454276.2 58987205.8 60095759.7 53777009.8 30398195.6 29675400.7 54426744.2 58355369.5 53003019.3 58913813.7 67347963 58876741.2 63810101.6 47283864.9 68554463.8 67828354.1 5388901.5 70498852.4 66212208.1 62942979 64538838.1 65428432.8 61747570.9 61686982.1 66918194.3 41033819.8 44078105.4 26927946.8 65487775.8 384.9354_25.6 - - - - - 384.9354 25.6 4 384.9525_145.3 70158.8 0 1389792.3 1388927.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1622828.5 1590257.6 0 0 0 0 0 41274644.4 0 0 36147674.1 0 0 0 0 0 0 0 0 0 0 0 0 1508359.7 1420750.9 580536.6 3866790.1 5419979.9 5341427.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5702731.3 5839242.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5472684 5463820.4 4242054.6 1326327.4 1797939.6 1826293.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1873611.7 0 0 0 0 0 0 0 0 56608421 0 0 0 0 0 0 0 0 0 0 39288233.2 0 0 1874328.6 1888438.8 1210793.3 4754616.9 5351165.2 6100468.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5590409.7 6394575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7286876.2 7245142.7 4946541.1 4545076.2 6558399.9 6439681.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6479224.5 6434118.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6421026.7 6373824 5138056.2 4800475 384.9525_145.3 - - - - - 384.9525 145.3 4 384.9633_19.7 1247826.7 175396.5 477669.8 257250.8 0 293912.9 276319.1 268914.9 290441.6 830694.3 263686.6 395897.7 281875.9 297854.5 1101759.4 345261.3 2958626.2 281213 291030.1 303902.6 428051.8 977151.7 268826.6 315850.6 259559.2 260832.8 384008.2 204887.6 0 365155 376656.5 324638.4 359461.2 273584.7 415298.4 291254 343245.8 271640.1 0 219360.3 290074 334703.5 0 247491.6 0 539138.6 253979 270860 270654.5 243133.6 1234206.9 0 0 0 0 1781431 0 784341.9 430335.7 174705.6 0 0 0 0 0 257544.6 0 0 0 0 195051.1 0 0 0 0 0 0 0 242443.1 0 0 308427.1 0 0 1308958.3 282484.4 0 207206.1 0 197339.7 222312 0 0 183098 286143.6 0 213066.9 0 0 0 0 2307692.6 0 0 0 0 0 0 0 237787 336865.5 732053.8 0 0 0 0 295420.3 0 270598.2 1382846.5 323980 403407.5 277304.6 0 0 374056.5 0 240002.7 277289.6 0 285953.9 324052.3 134083.8 0 306251.6 273854 240019.9 0 0 269483.4 314615 270286.2 298701.1 217647.5 337876.8 395422.2 0 0 0 1181337.1 99636.7 85831.1 85959.3 698533.6 0 642826.7 0 87053.6 1245575.3 92651.7 1023397.6 137345.2 1927138.5 1459658.5 952393.1 0 1078978.2 102019 129263.7 140151 818682.4 138205.6 1167377 57935.1 95911.3 83774.5 124553.3 0 67421.8 0 119824.4 673764.5 83544.5 96952.2 0 93312 52217.8 795731.1 0 125303.8 803792.3 91776.9 82694.4 0 0 988027.1 0 0 516358.9 0 1254761.4 2242531.2 0 810679.5 248447.1 513870.5 253690.3 236947.1 0 0 163748.5 0 0 136095.7 508585 221394.5 0 209606.7 0 235646.9 0 796460.2 0 0 0 226104.3 332491.3 0 257709.4 218625.2 220331.6 0 220641.2 234271.8 0 220401.3 396348.4 0 250631.1 235413.4 0 0 210324.7 259495 410909.3 242076.5 1812248.6 384.9633_19.7 - - - - - 384.9633 19.7 4 385.0066_235.9 362401.6 1126500.9 1273342.5 965872.6 433190.1 823531.1 741463.9 1332887.1 256252.9 2023891 654524.3 493989.9 530732.5 578995.6 274426.9 624746.7 524496.6 994196.8 1154211.3 3128453.7 1692220.7 289365.6 571663.3 489652.2 1108564.3 3195313 0 698152.8 250813.7 1993665.5 621502.7 580893.4 1880664.9 650008.1 260786.5 1057395.5 1486980.7 0 644195 874556.6 557642.2 297068.1 0 285193.1 0 234031.8 0 0 917676 570177.3 1091295.9 477833.5 1423178.9 724190.1 497604.7 0 0 0 629333 1046685.2 0 2200288.6 536652.5 861445.3 0 0 643861.4 0 0 0 598122.6 3973567.1 0 0 438759.7 0 458047.6 0 838472.8 0 597345.6 0 0 626207.7 410872.1 410312.1 0 633544.4 0 860066.6 467724.6 715546.7 570649.8 426106.5 0 631854 0 1473336.3 1695446.7 682078.9 1624284.3 3284235.2 1039785.5 0 0 0 0 599993.7 375737 0 363437.6 341759.3 0 369353.1 0 0 0 1054193.2 0 787194.3 376175.7 0 0 0 0 0 631435.6 808345.9 522623.3 0 378414.7 0 0 0 285158.7 0 569916.6 858191 0 1621497.7 0 1087041.1 634083.3 456582.2 0 0 0 2031178.5 969913.7 0 0 0 239464.7 305090.2 0 479967.6 0 1042323.8 0 0 0 235141.9 0 0 927020.8 0 0 0 744640.7 971936 0 383753.7 0 1874534.6 0 0 566181.1 0 0 0 0 481656.7 0 832517.5 2788930.5 0 0 249607 0 2367344.1 230748.1 0 1656344.9 0 0 1820851.4 0 0 576365.1 1050978.2 3212229.2 1388361.1 0 0 0 0 0 0 349413.9 0 442884.1 454483.9 0 0 0 0 0 0 0 0 0 0 0 737919.1 0 0 0 0 0 0 0 0 0 0 626337.1 424558 476741.4 0 0 0 0 0 0 0 0 1053419.5 735980.9 385.0066_235.9 C02855;C14178 N-Phospho-D-lombricine;N-Phospholombricine;N-Phospho-L-lombricine M+Cl;M+Cl Multiple NA;NA 385.0066 235.9 4;4 385.0146_182.8 135485.1 0 0 282828.9 271808.2 258518.4 405219.4 408694.3 274598.6 336222.4 622709.9 166865.8 296517.5 277165.6 261355.9 353108.7 367447.9 374791 237860.7 331696.1 406321.3 243892.6 240314.6 325093.6 205228.1 465648.3 0 407258.3 311132.9 404453.9 337763.8 470818.2 392487.7 471686.5 0 256720.8 702760.8 0 290320.2 320960 138175.7 131939.3 348705 417350.8 69348.1 368530.7 217882.6 0 571535.1 703961.1 373136.9 355578.3 585498.3 570432.5 193990.9 294091.1 283447.6 398125 334117.5 192825.7 0 400635 191419.4 422291.4 0 377024.6 0 0 0 535923.5 498263.4 328902.3 0 0 85623.2 294319.1 0 0 366273.1 0 473435.7 773545.3 233961.8 272250 154861.7 153482.3 122454.4 387819 0 379463 392104.3 213504.1 327040.6 240997.8 149909.7 268219.5 376188.1 492626.8 422785.7 350147.8 483980 514755.3 558358.2 0 234948.3 0 158634.4 176233.9 422763.8 219479.7 529907.3 0 122212.5 0 0 0 0 198379 576368.5 328357.1 179217.1 338339.2 379807.6 401507 0 334496.7 229721.1 0 198373.5 0 384251.8 76719.4 0 0 0 0 315075.4 514544.2 0 0 0 399649.2 184329.3 0 0 308094.7 520495.4 436006.8 352635.8 504936.9 357227.6 309956.8 264464 0 288383.1 417900.2 0 233830.6 230349.8 0 381032.4 214819.4 0 180433 241709 0 316834.5 95711.9 216010.3 289199 439489.6 485957.8 0 229674.9 271715.1 0 477129.5 269611.7 343903.6 0 237951.4 222190.4 629997.1 224328.9 673091.6 173539.4 579649 251951.8 0 279639.7 259413.3 605788.9 587923 0 0 226850.5 348053.2 553414.4 418628.1 528072.3 635707.7 406649 0 0 0 341772 484336.5 411544 206637.9 0 102557.8 371841.8 391860.6 166566.3 288234.3 318785.4 293477.5 287372 194631.6 429713 567976.8 413538.5 501946.4 166339 0 359470.8 197131.3 0 414882.1 0 560049.3 270698.5 406840.4 75344.6 153443.6 519195.1 426325.7 151214.8 0 227687.6 0 0 207648.4 253017.5 354478.3 398579.4 586171.3 385.0146_182.8 C00655 Xanthosine 5-phosphate;Xanthylic acid;XMP;(9-D-Ribosylxanthine)-5-phosphate M+Na-2H Unique InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N 385.0146 182.8 4 385.0453_163.1 1539204.6 759875.1 379821.2 401549.7 631441 608385.7 493661.6 592091.7 493840.2 576260.8 301726.6 314575.4 288538.3 379265.3 284316 289486.1 434815.4 330853.8 339462.3 258159.1 211997.4 207212.2 676104 270022.8 416975.6 640429.6 653002.4 479523.7 0 94291.5 102564 244492.5 112776.1 0 0 451585.6 73187.9 0 24363.2 483503.2 76074.8 0 0 83956.5 87036.6 0 21902.2 13388.5 395036.1 393652.9 1127962.7 923352.7 472009.7 514005.2 15277.5 146556.3 566503.9 253674.4 152723.7 327144.3 0 303724.3 10711.2 192082.6 0 60327.6 0 0 0 0 180258.9 1003454 0 0 517434.1 480280.1 81072.7 0 11178.8 0 1030983.5 0 0 11957 0 0 0 0 0 531649.2 0 663607.3 203118.4 0 0 0 237791.2 426190.5 421467 592111.8 537397 569405.2 547614.7 0 0 0 0 0 0 0 0 0 0 20025.6 0 0 0 0 0 0 251845.8 0 0 403913.5 0 0 0 0 0 0 0 0 0 0 0 71234.2 0 0 0 0 157452.5 0 572838.8 124184.2 0 0 370719.9 138015.5 817011 431458.8 342076.4 476275.2 490150.1 207195.2 292076.1 258162.7 226117.9 577933.8 522451.5 0 221402.2 228489.8 0 170305 149580.7 227229.2 223093.4 0 243541.3 233075.8 166508.1 171873.7 0 251080.4 330860 183940 268318.6 0 0 0 280396.2 315947.6 239187.9 0 479119.9 0 0 306162.1 0 0 230872.4 236044.4 293680.5 0 0 0 1559665.9 1513533.8 562674.9 774956.1 545942.6 545977.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63998.9 0 149597.3 39822.9 0 0 87830.7 0 0 0 0 691759.2 0 0 0 0 135734.5 42345.4 0 0 0 0 63093.7 553028.4 578217.2 360600.7 968834.9 385.0453_163.1 C04839;C10295;C12377;C18628 3-O-(36-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate;Alteichin;Alterperylenol;Tetracenomycin B1;Thiadiazin;Milneb M-H2O-H;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 385.0453 163.1 4;4;4;4 385.1489_36.1 0 0 0 0 0 0 1457566.3 0 0 1149631 0 0 0 0 0 821391 1051438.6 0 0 578858.4 0 2812135.4 1415883.7 0 0 0 0 0 2083495.8 606257.7 750301.4 0 4654718 0 0 3351821.8 628896.5 0 1498132.5 0 1102454.8 0 0 0 0 0 1115572.9 1255208.4 0 0 0 0 0 0 935387 1430408.6 0 0 0 0 0 0 938380.6 586888.3 0 2185787.1 0 1292462.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3416339.5 0 0 0 0 2040869.1 0 0 0 0 0 0 0 225785.3 0 0 0 0 0 0 0 0 0 0 0 0 1675290.3 0 0 0 0 3723024.1 2247014.6 1158549.9 0 0 0 1086207 928636.8 1536898.2 724670.4 0 0 0 1113942.7 1777690.4 2033198.9 0 950508.8 0 0 0 0 0 0 1898021.4 0 1818739.8 389367.6 566218.6 744777.9 0 1433954 0 0 0 0 0 0 0 1581908.3 0 4247129 0 0 1443865.7 1184869.8 1628686.4 2188073.5 496603.3 330694.1 1224192 0 0 1707004.3 1875049.6 0 0 1119941.4 0 0 0 0 0 546392.5 0 0 0 1717378.8 0 890095.6 0 0 766027 0 1243247.1 0 0 465796.1 0 0 2336728.3 1137530.5 0 0 0 0 0 0 0 0 797132.2 247127.6 0 0 0 0 0 840870.1 0 0 1610186.9 0 0 0 1658586.8 0 0 782367 0 0 0 0 1666156.1 263836.4 0 399042.7 0 1709138.1 0 0 0 3999543.2 1059858.8 714025.1 2301496.3 0 0 2249484.1 2141733.3 0 0 0 0 0 385.1489_36.1 C18367 Malachite green M+Na-2H Unique NA 385.1489 36.1 4 385.1615_47.2 0 0 69795.1 64727.6 0 114941.3 0 0 0 0 28365.4 0 0 0 645615.7 0 0 204696 0 0 0 0 0 0 0 78617.2 70652.8 0 0 115324.8 727089.8 0 1547089.2 0 0 1142262.9 0 56941 0 0 0 0 0 0 1222433.6 0 1229714.8 0 59678.8 67330.5 0 0 183713.9 185825.5 0 0 0 0 152994.2 0 207971.3 0 0 0 208692.9 0 185230.5 0 0 0 0 0 0 0 286685.1 175132.8 0 0 303455.9 0 1600536.8 0 0 0 338162.5 0 527836.9 1409160.8 249653.7 0 242855.9 448987.6 0 0 201558.2 0 459994.6 145826 163155.5 0 0 135753.3 135668.4 0 215678.2 0 2140600.3 0 483466.8 0 148189.1 0 0 0 610539.6 0 216248.7 0 0 145221.1 0 0 0 137552.9 151655.8 0 0 0 0 0 1136027.4 0 0 221351.8 311426.8 0 0 0 0 0 0 0 0 0 0 0 165622 151033.6 0 0 0 0 0 0 1022473.3 0 113458.1 0 935008.9 0 502348.3 0 0 0 299151 206309.3 0 202716.3 0 0 0 453393 324405.5 15652.9 0 0 0 0 0 0 0 29594.2 0 0 327214.9 0 0 0 0 26459.5 1065154.5 0 1935267.5 0 0 0 36571.5 38927.2 0 0 36438.8 0 0 0 0 0 12701.5 0 341964.6 678475.8 0 0 425636 0 0 136890.8 0 0 0 0 0 0 0 0 303447.5 0 0 0 0 527203.6 0 236282.2 0 0 0 0 0 0 896911.7 134820.4 1111536.3 0 787027.4 0 0 0 0 385.1615_47.2 C06095;C09117;C09155;C09178;C09361;C09414;C09427;C09436;C09437;C09535;C09572;C11859;C17642;C17849;C19564 Gibberellin A44 diacid;Gibberellin A44 open lactone;Isodonal;Phorbol;Resiniferonol;Chromolaenide;Eriolangin;Eupacunin;Eupaserrin;Eupatocunin;Pycnolide;Ursiniolide A;Gibberellin A37 open lactone;Cinncassiol C2;Biondinin B;4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=QYXZQZMPZUEEML-UHFFFAOYSA-N;InChIKey=GUZTTZMSRBAQKX-UHFFFAOYNA-N;NA;NA 385.1615 47.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 385.1691_32.6 10682425.8 9090830.8 9849132.8 8410074.1 10877151.4 6200759.3 29612024 7735532.3 17225043.1 60701967.1 6464837.4 10278790.2 2917972.7 14743269.6 11907409.7 26486771.2 29316724.5 12711485.8 23850358.5 18076282 16989104.2 62170277.7 26715013.5 13520032.5 16553790.5 9777813.5 10574064.7 19410606.2 59259558.6 6983695.5 33232060.7 9238467.6 45157721.7 14277268.7 29749838.5 34679269 14186299.7 15458655.6 31914192 6166996.7 13129533.5 11984118.9 11519440.3 15395162.3 64405348.7 8138320.9 27240417.6 20794503.5 9339254.4 9570851.5 8733543.7 7409387.8 7311053.5 9224577.5 46371736.6 41456596.6 8303697.7 6332926.5 14409977.9 10511803.5 24535351.8 3850494.6 33740282.6 47461298.3 24814388.5 22250488.1 15563031.7 22139466.3 12942063.7 6423136.8 3731288.2 12028086.3 12079447 31220627.3 9013096.5 7706144.2 9696614.2 13206945.5 28188310.5 2302471.8 42825451.3 2767188.3 34893993.8 2245641.9 51285591.5 14674855 49623524.8 28657934.3 11693326.3 4434582.8 19073340.4 42165048.1 16508359.9 33721035.2 3383198.5 31993934.1 27940149.4 11390716.1 9185402.5 9911201.1 7048798 5978189.9 6819744.8 12419774.9 48188709.6 46225906.9 9720910.8 4737576.4 9492851.3 14316974.2 30825283.8 36699060.2 32031648.8 5896301.2 35592857.9 30264876.5 12905904.5 6903127.9 5964817.8 14555928.6 23675201.3 6348107.9 19983080.6 8731185.3 30115572.3 20804112.7 21191971.6 15300435.4 23459405.2 11923376.8 35350472.7 20507704.2 10093580.5 54012171.2 33219702.9 18929874.8 7111178.3 35098786.3 11540296.6 12352298 31756106.9 40714311.4 20362129 7927403.5 34899891.8 18386947.4 9552168.6 10364873.6 5136162.6 10592523.1 11409230.2 11870925.7 70498855.3 7994597.8 31061249.9 6638565.7 15787305.4 37985752.7 32085661.6 15752888.3 32713560.9 18079806.2 19178188.7 18129347.5 13874066.8 15772817.3 18895681.9 12305607.7 15122227.3 15802050.9 16330521.4 27411013.7 31400918.9 10652961.8 11570661.9 8264414 16721350.5 16107737.7 11739445.8 8972075 16533000.5 11595747.4 12677973.7 9710117.8 26092805.6 16430750.4 22033919.4 35079386.3 9272303.4 9090621.1 15544127.4 15370591 95406233.1 30345123.5 18882108.7 9046401.9 13300629.7 13945042.8 9979111.5 8511181.4 11071089 9540911.3 465710.5 13591645.6 9791155.1 1245579.7 9539826.3 12339448.5 10952074.8 58101923.9 22823592.1 24414450.2 17958342.7 23791644.2 9291769.9 14445845.8 12119166.2 43239087.7 11241003.5 9347982.6 28416135 11928842.6 9641937 9390263.7 10324654.8 27101684.7 13124571.3 9428006.2 13837967.7 25515424.3 48211809 29166765.6 15286168.2 11817099.5 32664789.5 16093509.6 17829766.6 35971865.7 81523056.4 14890579.7 29564772.1 34755990.4 25495973 10868969 10322321.4 10233799.6 15059870.9 385.1691_32.6 C10547;C10561 Burseran;()-Burseran;()-Eudesmin;Pinoresinol dimethyl ether M-H;M-H Multiple NA;NA 385.1691 32.6 2;2 385.1786_179.7 423042.7 724920.3 376300 418540.9 741158.4 683718.3 563377.4 677361.5 771121.7 531041.9 1594683 559182.2 581193.1 964214.7 671226.4 556786.5 540785.5 0 851327.8 889505.8 668223.5 496135.3 886195.9 1206584.3 1005502.8 525730.5 420452.3 1048053.5 683647.3 2000696.9 865597.2 842019.4 1059511.4 696108.6 829725.5 918005 1139591.5 863377.3 511125.2 578017.2 578669.3 453792 0 629266.6 0 503187.2 464921.1 472711.4 407326.9 503859 690723 757796.7 954976.3 554419.1 704352.4 564651.5 1005401.1 699321.4 729151.9 734813.9 743245.3 1287933.5 0 806710.3 876134.8 0 629863.1 1016875.9 578311 1663597.2 241803.9 755754.9 586667.8 541432.9 385959.4 253991.4 832923.8 337691.5 0 660608.4 918489.5 637743.1 880835.6 439443.9 0 836158.9 601985.1 609242.3 0 680491 0 1008949.1 639298.5 1187192.9 406400.1 686544.1 0 331389.2 478425.1 1200390.1 757229.1 298188.7 306293.1 619839.1 517475.3 355860.9 490579.2 878496.5 674497.5 714581.8 973721.1 1163717.7 647082.2 1332963.2 1183209 685522.1 1121431.7 722812.5 792694.4 641021.1 902691.9 587931.3 472326.5 417874.6 639370.5 415132.4 1318582.5 1068273 1065931.1 683464.1 705953.5 707835.3 649662.6 671430 0 1266537.4 785699.8 0 1173305 435509.4 869395 456595.5 968879 765573.6 630179.6 548850.5 189374 319663.1 616633.4 807987.6 391230 501710.1 856125.6 990498.9 672898.7 989150.6 654971.1 1126736.3 554466 636652 718334.6 731059.4 919562.6 812171.7 1422446.2 987170.8 572462.8 541093.8 1312058.4 781399.7 681878.8 0 647503.6 187326.3 502286.8 1758912.3 1562071.1 539610.8 496289.9 1133695 662351 502006.4 752260.4 468469 753179 621079.2 849791.8 625074.5 664152.2 500068.8 577772.4 745476.3 0 408809.2 631929.2 458705.1 541133.8 417160.4 659985.3 873708.3 413932.2 458622.7 563866.5 766834.3 846031.1 556089.3 654371.1 643191.9 1101329.8 0 734412.9 698952.9 530562.5 1062032.6 502609.3 0 475635.1 525226.2 664734.5 653089.7 556717.6 490114.6 433218.1 375349.6 0 0 1524392.9 522711.9 701303 583332.5 765572.2 764534.7 627817.4 796835.9 0 726861.5 734303.1 0 2061909.6 0 751474.3 754333 0 871070.7 648555.7 1073397.3 592686.2 385.1786_179.7 C15152 44-Difluoropregn-5-ene-320-dione M+Cl Unique NA 385.1786 179.7 4 385.1916_231.7 0 0 0 0 334562.9 610757.1 0 471518.1 358519.7 803150.1 758975.7 321749.9 651197.3 403482.8 917368.7 464074.5 0 0 336032.6 1011228 530070 663747.7 0 536664.8 444033.9 342853 386214.8 258101.7 1184311.6 711389.2 655743.7 613655.1 0 370436.2 585369.5 0 853474.9 0 0 776726.9 334700.8 516588.5 2331748.5 737435.4 0 851281.3 618021 305165 457885.7 447407.9 353768.4 443168.9 609242 611428.2 1148296.9 0 365505.5 462553.6 748469.6 378683.2 430654.6 238192.5 0 591269.5 333231.4 0 677057.9 325322.9 868488.9 1025525.6 0 706903.6 527231.1 1314087.2 644360.5 584509.8 0 245803.7 0 1365812.1 0 654987.6 759697.9 1070187.4 0 683365.5 0 172070.9 0 457791.7 0 0 0 563949.1 885964.1 0 1191984.6 240973.5 185118.5 170860.2 295950 408438.8 360312.9 416793.9 0 0 857435.5 504600.7 292630.9 0 663953.2 0 1009333.1 180137.2 482024.2 0 1481909.6 608366.3 484424.5 373517.1 0 1068018 0 0 0 0 0 0 0 238881.5 0 0 1210651.4 0 0 0 428893.5 0 0 0 0 0 0 0 403451 398211.4 0 0 0 0 0 0 0 0 0 0 0 0 0 476348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363350.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715284.6 0 1380065.5 732230.5 0 0 0 0 0 0 0 0 0 0 0 0 291885.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.1916_231.7 C14889;C15071;C15113;C15166 5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate;(2beta5alpha17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one;6beta-Fluoro-5alpha-hydroxypregnane-320-dione;9-Fluoro-11beta17beta-dihydroxy-217-dimethylandrost-4-en-3-one;5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate;(2alpha5alpha17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 385.1916 231.7 4;4;4;4 385.199_177.3 0 1836706.8 2072106.3 2333201.5 0 0 0 0 0 0 2113780.1 0 0 0 0 0 0 0 893259.8 0 0 0 0 586261 0 2579134.6 3043304.6 0 0 2557306.3 0 0 850528.8 0 0 959651.9 240165.5 0 0 0 0 0 0 0 0 0 0 0 2553563 2157405.9 2496733.2 2275991.4 2414439 2572390.5 0 0 0 0 0 0 0 621721.5 0 0 0 0 0 0 0 0 202191.5 0 0 0 1709931.7 2735202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2264341 1602164.1 2412563.6 2534655.2 2551514 2494558.8 0 0 0 0 0 0 0 0 0 0 0 1095691.8 0 987200.6 979729 0 0 0 422898.4 0 2389267.1 0 0 0 0 0 0 0 443683.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043965.4 2490298.6 1945311.5 2260513.8 2401220.9 2442879.1 0 1012869 0 0 0 0 0 0 0 0 498876.3 0 818449.2 0 0 0 688566.8 0 0 0 0 2480207.8 1751480.3 810049.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2922606.4 2565806.7 2191042.5 1714758.2 1937810.3 1820921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1827986 1741869.4 0 0 864764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2071968.7 2148573.7 2085007.6 0 385.199_177.3 C09927;C09966;C14651;C15185 Euglobal-Ia1;Robustadial A;16alpha17alpha-Epoxy-320-dioxopregn-4-en-21-yl acetate;1617-Epoxydeoxycorticosterone acetate;21-Acetyloxy-17-hydroxypregna-14-diene-320-dione;11-Deoxyprednisone acetate M-H;M-H;M-H;M-H Multiple InChIKey=GCAXPYWXIWWHHT-UHFFFAOYNA-N;NA;NA;NA 385.199 177.3 2;2;2;2 385.205_60.3 0 1421741.4 530085.6 226809.8 740919.9 939102.3 0 239210.1 478985.7 0 569463.4 679336.7 739184.2 202255.6 296675.9 113785.8 0 900628.7 462996.8 0 0 0 356644.2 0 373615.2 327903.1 654656.5 278557.8 0 308656.5 179945.3 195770.3 0 0 600014.4 199481.9 0 0 363957.7 1238495.1 364221.4 830216.6 0 0 0 1095743.3 254929.3 1093785 648086.9 728712.3 1462371.3 829858.7 222283.4 408322.6 1557923 0 0 0 0 710246.2 0 391029.4 0 1476363.2 0 0 0 0 0 0 359439 0 77212.6 0 664288.1 507185.9 0 141815.4 0 635421.5 0 496384.7 0 398314.9 0 277519.7 0 0 681055.7 0 0 0 715455.4 0 384291.8 342085.4 0 921724.2 392009.8 1221302.1 1415734.2 295030.5 512419.4 231224.3 1241985.7 1535952.4 179705.6 0 231548.5 1086796.8 0 0 0 124463.1 623394.7 455373.7 333875.4 432328.2 0 237815.9 0 791450.2 0 666630.4 0 355384.5 191669.7 0 398209.8 721913.9 0 328691.9 1108130.5 0 0 0 214595.2 0 350969.9 0 0 772428.7 0 810549.4 0 341841.5 496282.8 512404.3 1018986.3 1507125.2 411202.4 395403.4 0 0 195128.1 534511 0 0 0 0 544099.2 323404.9 456906.7 792058.1 330273.1 0 0 245687.5 500831.6 526280.3 640273.6 0 0 645144.8 518822.4 393986.1 588114.9 0 123633.3 1412714.7 615660.5 530020.6 317657 407913.5 0 661048.3 0 0 144295.6 486062.2 283119.2 585054.4 0 0 103471.1 1371731.9 920408 708456.3 1314841.3 1277890.3 609753.5 554923.1 632445 0 355980.4 629249.4 0 0 0 0 590884.4 0 0 0 758762.6 0 0 206052.8 0 353555.6 0 214286.5 541354.8 505207.7 0 0 0 0 0 0 0 0 0 251429.1 0 147096.3 0 0 0 0 397702.6 302111.3 0 637212.9 652454.7 1714902.3 0 385.205_60.3 - - - - - 385.205 60.3 4 385.2359_236.5 999218.9 1328800.4 1347144.1 1110375 0 758510.4 0 292866 641658.4 667590.7 540865.1 242223 264899.8 167952.4 296090.7 0 611301.5 369895.2 318499.4 746434.5 555799.2 208066.6 475317.6 599026.3 549103.1 755771.8 969170.4 869044 130103.2 823769.8 743003.7 414853.8 895426.8 854030.5 1108609.5 537162.5 1426818.5 821120.6 901941.7 461524.6 0 700077.7 812156.9 1253451.8 505633.6 513806 724354.7 16543.6 1267320.4 995422.3 1370884.8 1678708 1508082.7 1591113.7 693020.5 372222.5 515214.9 642775.5 609850.7 438363.8 865601.7 629344.8 676159 548536.9 423816.7 1316601.9 462190 509377.1 283661.9 957223.9 570738.1 457471 1168466 420264.4 1217443.1 1490285.3 697494.5 618815.6 561926.7 606759.1 665363.1 558993.2 666795.6 434419.4 563861.6 387416.6 218187.5 511184 583805 334140.9 535328.4 231500.2 398792.9 579738.3 474843.2 462849.2 728854.4 1066425.8 1043374.2 1068200.7 972902.2 1338257.7 1180197.9 401698.6 516882.7 467416.7 500996.2 639536.6 431152.1 483866.3 328218 761740.2 546222.2 461182.8 586916.8 338335 955220.9 892339.3 530895.5 432786.8 370053 851233.6 436194.2 1582375.2 687377.9 559926.3 559290.2 346720 370551.7 832667.7 334756.1 921463.6 1081485.7 547673.6 530447.4 396211.3 471570.1 292484.6 637844.4 586451 728681.6 566180.2 0 485452.8 1276342.8 453910.4 1687693 1611447 1148242 1377606.8 1438133.7 907884.2 674435.6 468856.2 1281471.3 293893.9 218321.6 754997.3 538305.1 550312.1 381468.5 591358.1 375202.1 537714.9 381754.1 1149882.8 838570.3 993167.5 411399.9 387191 316491.6 281490.8 251851.7 1163277.2 886394 515093.6 666100.9 831426 726156.9 396776.7 413961.1 757072.6 717031.9 672928.4 0 0 826058.9 114478.4 634827.1 890543.7 444643.9 382891.5 1008225.4 739099.9 726522.3 595360.6 1736702.8 690617.8 1103809.7 930041.9 616835.6 1091672 756411.8 632604.4 456698 316125 361883.7 386635.8 1054471 559169.6 102073.2 0 558237.5 0 396463.9 642549.6 1151957 281310.8 561918.7 316785.3 846758.3 328531.9 1034660.5 1334413.4 817737.6 801535.1 1595178.6 334364.2 700097.8 576822.4 231941.9 207043.6 969698.8 664241.8 0 1195359.3 219649.3 741120.8 732338 376070.8 415991.5 1180847.2 443533.2 975054.2 1013810.4 921010.7 1165848.6 385.2359_236.5 - - - - - 385.2359 236.5 4 385.2382_83.4 606690.9 815961.7 520966.6 489331.1 1922540.8 1088037.9 529272.2 3463637.6 783050.8 457970.2 505165 730967 1047123.4 540160.3 1010028.8 1196600.7 1088605.8 2269834.9 521777.8 539160.6 482774.5 457716.1 505375.5 1362056.4 727604.6 560663 666346.6 535880.7 467458.5 498015.7 1276190.4 3744228.3 1512925.4 450061.2 880335.6 1356833.7 1583580.5 741185 813710.1 1091914.7 689966.1 748322.5 841691.7 606133 533055 863302.6 1194747 616820.1 530722.8 533718.1 966933.7 1251791.3 347564.8 437407.3 1427543.5 2963312.3 567577.2 738177.2 480282.5 1003327.5 1796949.7 650140.3 2487607 1608084.4 1494811.9 631033.2 2016099 335015 436692.5 744676 1097091.3 1063770.4 507668.5 0 445291.4 472248.5 906779.8 511382.4 545585.6 837485.4 249564.3 933761.2 684660.5 992680.2 1005856.6 1734695 816600.2 687359.2 1133275.4 633610.6 1721942.9 158901.2 1434065.1 33229.9 1052374.1 588575 1281867.8 404697.4 470454.3 1281529.1 830061.2 571706 823454.6 905055.7 460035 632189.2 2101245.6 389316.2 537190.6 436417.5 593693.6 1499011.8 583001.6 902066.3 792602.7 237380.9 1092779.8 860395.2 601334.3 276530.4 3039256.9 875867.1 983432.5 683876.2 389247.8 772910.7 1206470.8 788492.5 699424.6 607730.2 204123.4 884328.8 1013555.9 1941806.6 239083.2 1012750.5 1929345.6 0 453353.3 530588.2 1875025.2 161338.2 3002960.9 708916.1 2095369.3 845433 655382.4 631580.1 1130930.3 961945.2 706629.6 441432.5 2133160.9 692881.7 1822425.1 677132.2 183703.9 779197.8 589137.8 778305.2 613795.6 1079019.8 1002773.2 725347.6 1011026.2 1587287.9 876449.8 718944.1 383590.9 237812.6 821757.3 550615.9 603914.9 570052.7 340252.4 279775.2 1058906.4 764245.5 468372.4 624541.8 548248.2 879289.8 787759.3 257373 1614217.4 1384520.8 2935503.1 506088.7 369640.7 679174 836389.8 940210.8 2927944 1793735.1 2508816.3 625599.3 743019.5 576017.9 1143520.8 1342967.4 786403 592580.5 452595.2 2219186.6 1272682.5 563764.7 926674.9 2346157.4 1165156.9 1209754.5 300148 0 724844.1 524455 1257677 367864.5 1566200.6 183577.3 163769.2 1180408.4 729306.8 864628.5 734630.4 699858.7 1935467 1379379.8 212028.8 1272598.5 205190.9 335250.5 258603 376395.1 224025.4 243988.8 0 327385.3 666827.1 1525452.3 1424641.8 2516809.5 2352412.1 873210 784483.8 476477.9 535485.9 1223971 964494.2 385.2382_83.4 C08150;C15569;C16922 Medroxyprogesterone acetate;6-alpha-Methyl-17-alpha-acetoxyprogesterone;6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate;12alpha-Hydroxy-3-oxochola-46-dienoate;Bufalin M-H;M-H;M-H Multiple NA;NA;NA 385.2382 83.4 2;2;2 385.2596_208.7 741752.2 1497399.4 1583870 2023112 2374523.6 2232078.5 1794603 1882926.1 1914622.2 1988441.1 1756045.9 2112566.1 2235820.1 2737477.1 2112494.6 2214959.6 2467451.9 2193733.8 2138169.6 2024874 2193917 2628455.6 2246034 2023931.3 2309765.3 1131803.2 1932089.2 2533620.5 2567322.2 1925798.9 3016976.3 2278447.1 2316981.2 1952391.2 2137611.7 3081734.1 2616069.8 1378208.2 1609873.2 1208773.6 1514664.9 1444847.9 1366853.6 1505180.6 1508814.4 1448791.1 1509313.6 1369086.1 1626824.9 1592138.4 1470072 2449133.1 2120386.6 1868318.7 2245134.3 1406308.8 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8695557.3 5012801.1 6044811.2 4938784.9 8283389.1 4390066.5 7342220.1 5538684.7 7523638.2 9160639.9 8982167.2 3833019.9 7058512.8 8754568.3 6484818.9 7048974.5 917905.7 766566.4 6189705 3885204.9 4774239.4 8103231 2572813.7 6713391.3 5843527 8237612.8 9841023.3 0 2719132.3 7857818 6327864.4 3191770.1 5791130.8 927703.4 6244874 6220302.9 5200460.1 6795183.2 7128227.2 3611768.8 385.7167_22.3 - - - - - 385.7167 22.3 4 385.8621_135 0 0 0 0 40093 144270.2 0 0 0 149539.6 0 0 54289.4 0 153067.5 0 0 177845.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270409.6 0 0 0 193468.3 192700.2 95597.6 0 0 0 0 0 0 0 0 245033.3 44791.1 0 0 0 0 0 0 0 0 0 116107.4 0 0 0 122218.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160863.3 0 0 0 0 0 0 76168.8 0 0 0 0 303282.6 105875.8 0 0 0 0 0 64131.1 0 0 0 0 0 0 0 0 0 0 0 0 95898.3 0 0 72285.4 0 0 0 0 0 223990.6 0 0 0 0 0 206985.3 0 0 143886.3 192557.6 107553.7 0 0 0 0 0 0 0 0 0 0 0 0 316485 0 0 50758.8 0 0 0 0 0 36439.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95714.9 0 0 0 179785.3 0 0 269973 0 0 0 0 0 0 0 0 0 0 0 0 0 280096.2 0 0 0 0 0 0 87432.9 0 0 73251.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108037 0 0 0 0 0 121648.6 0 0 0 0 0 0 0 0 0 0 0 0 0 385.8621_135 - - - - - 385.8621 135 4 385.939_25.4 3502555.8 1147094.9 11197626.3 2087869.6 5775459.7 4875251.9 4906323.4 5293218.2 3636830 3885685.4 4158084.9 4874451.2 5688402.3 4753447.6 5788298.6 6004938.8 4551824.5 4429695.9 5220068.6 4425920.1 7110981.4 3424738.6 3933174.1 4582148.8 5538760 2334706.3 2627460.5 3303851.7 6239510.1 5250988.9 5798537.1 6751778.2 3304535.5 5617320 4220473 3648522.5 5051820.9 7739782.7 5343977.9 6156808.1 7825881.1 5251451.5 5382248.5 8480516.2 4111629.8 8688558.8 5560513.5 5076551.1 2328986.8 2299729.7 1746054.8 445814 1876492.3 1760662.4 4470152.6 7398574.3 5077563.2 7671800.7 8284646.9 7466184.9 4650619.8 5870389.7 7777041.6 6585885.4 6403406.2 6052201.5 5307476.7 5822160.4 5721788 5862835.4 6803430 4630241.6 6456629.9 5409806.1 1242568 1463003.9 3509516.1 5982655.1 5925767.4 4893546.8 4598806.9 6566719.5 2575363 5540603.7 6016225.4 4481546.6 5348412.9 6389646.2 6147652 3000023.2 5878072.3 4614242 3654824.9 4102459.2 6887517.7 5057365.2 5472856.2 1630750.7 1904708.9 3573919.7 1360714.6 2099064.9 1773134.6 4994052.9 6519139.6 7080533.7 6522915 5843728.1 6977083.9 5297963.1 6678622.3 8452199.9 6382477 6247884.5 5114358.3 5960729.6 6151330.8 6296962.7 5215948.8 6088962.9 5374970.9 5596150.3 5761041.1 2572086.1 4727730 5054364.1 2437454.6 5724972.6 6975380.2 7005355.9 5588994.1 6020877.2 3397021.1 5040372 5601983.6 6240974.7 5384022.3 1008261.3 5805950.6 6616302 5531527.7 4223887.6 4548917.2 4883678.7 5095511.4 5248018.2 948585 1129162 2990643.4 1210212.6 3416761.7 3914165 7987476.7 7530441.5 2266739.5 6495221.7 5899075.4 7158005.7 5304399.8 6089234.7 5026649.4 3933283 5979472.7 6411638.3 5180984.2 4615482.5 4954672.4 6246128.3 6485768.6 5475364 7721164.9 3664754.4 5341387.4 2024116 3715137.2 7323105.8 5524363.4 3975287.2 3533269 6860796.9 4084232.3 6465291.4 4450825.6 6500048.6 3825388.9 3852206.7 3988574.7 5818638.6 6808285.8 5945042.3 6344563.8 5605044.2 4541999.3 4617893.4 3659830.9 5357260.7 442278.8 632935.1 943126.5 3065122.9 1957978.4 1313489.9 4093319.9 4301705.3 4733464.9 5565022.6 5509777.2 6231825.8 8437381.6 4605182.6 6323570.9 5327104.7 6215217.7 7892572.9 5686792.8 4328700.3 5897273.1 6750564 4782825.1 5509762.7 6773733.6 4813083.2 1381616.7 1457069.7 4324731.1 4932785.8 4497887.2 7150367.6 6690741 4603330 6538552.9 2690144.9 5005265.8 5441194.3 119996.1 5073499.4 6007201.6 7004000.2 3830132.4 7665737.4 5383917.3 5255876.2 6645537.1 3223158.2 2486957.5 2845661.5 4628655.3 385.939_25.4 - - - - - 385.939 25.4 4 385.9513_25.3 0 0 481249.4 487865.3 0 0 0 4034676.4 0 0 3915809.4 3070646.5 0 0 4268579.1 4097106.4 0 0 3965550.6 0 4809151.7 0 3705027.3 0 0 1746496.9 1600554.5 3376315.3 0 0 4336022.1 4291109.4 0 0 0 0 4220892.3 0 4407956.1 5716866.7 4748731.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3027921.5 0 0 0 3142801.9 3921287.6 2362415.7 0 5291917.6 0 2949912.7 3239619.5 0 3487020.7 0 0 0 0 4619525.2 4448884.8 0 0 5465493.8 0 3822069.9 4556289.1 0 0 0 0 0 2560620 3344757.9 2271789.6 3607674.4 0 0 0 0 0 0 0 0 0 0 0 3911629.8 0 0 0 0 0 3931071.6 0 2608835.7 0 0 0 0 3053741.7 0 0 0 0 9887021.8 0 3446469.9 0 0 4048645.9 4250682.3 3728699.5 3767482.5 0 0 0 3454465.8 2887919.9 0 0 0 3610282.2 3234478 3374580.6 0 3330381.7 0 0 0 0 0 0 0 4469669.5 0 1562506.5 0 0 0 0 0 0 0 0 0 3849793.1 0 0 0 0 0 0 0 0 0 5245193.5 0 0 1398063.7 0 3680860.7 0 0 0 4450569.2 0 0 0 0 4126039.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2597301.4 0 0 5910091.5 0 2603737.5 0 2891893.3 0 0 2304608.1 0 2619198.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3331755.4 4763730.7 0 4289811.8 0 0 0 5835018.8 0 0 0 385.9513_25.3 - - - - - 385.9513 25.3 4 385.9553_145.9 0 0 77706.8 97999.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87727.8 115934.9 0 0 0 0 0 6569856.1 0 0 5701372.4 0 0 0 0 0 0 0 0 0 0 0 0 67119.2 212310.3 0 727317.5 782398.4 941846.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 994485.7 1002669.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925306.9 928912.4 759978.7 172146.4 289714.8 283848.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9449825.1 0 0 0 0 0 0 0 0 0 0 6508488.6 0 0 278111.4 301217.7 196121.4 888756.4 991750.4 1100940.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029697.8 1112627.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171351.2 1121901.6 796553.8 834884.7 1076690.9 1016638.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093645.6 1059734.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070007.4 1018601.6 880786.4 0 385.9553_145.9 - - - - - 385.9553 145.9 4 385.962_20.2 0 259614.6 132235.2 156801.6 0 1747119.1 197671.1 327964.6 0 0 121503.3 0 0 0 0 0 0 0 0 1699402.7 1361419.7 984806.8 1189633.1 0 0 140077.9 133502.2 0 0 1450245.7 0 0 796603.2 0 0 189382.1 150543.6 1701139.9 129821.6 0 131522.1 0 2466265.2 0 0 0 3475616.3 0 163112.3 149437.2 178699.8 0 0 0 0 139175.8 0 0 218832.2 187025.3 0 180137.2 0 0 0 0 0 0 0 0 0 161447.5 0 0 0 0 1620103.4 0 0 0 0 0 0 117895.3 0 0 3001782.2 0 136987.8 0 188009 0 0 1382425 0 1975513.5 1136665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2013334.8 247292.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199306 0 246475.7 0 0 0 0 0 0 0 197494 0 0 245156.1 0 1719061.7 0 0 0 897489.6 0 0 0 0 0 289700.9 1275437.8 0 294383.6 0 3452255.4 379161.5 339593.9 351973.8 1268344.6 345015 326369.5 0 0 365663.7 0 307936.8 0 355486.7 0 0 0 401293 0 0 326931.5 0 348649.2 0 0 366077.7 0 2972257.8 0 0 0 0 0 0 0 0 0 0 297672.1 0 1043653 0 0 0 0 129749.5 0 120426.6 0 244993.1 0 0 0 0 0 0 0 0 0 0 0 2018539.5 0 0 0 0 0 0 0 1930818.1 0 9200.4 0 0 0 0 0 0 0 0 0 0 0 505920.7 106247.2 0 1400308.2 385.962_20.2 - - - - - 385.962 20.2 4 386.1725_36 2309636.4 0 966027.5 1481246.8 1149580.2 875695.2 2544867 1495924.3 1256762.3 13236229.5 2129589.6 1945937.4 607526.8 1575662.1 1003582.4 2154104.5 2394167.2 1334786.6 1653368.8 1638689.9 1628160.4 8045214.8 1828814 1000653.8 1256050 2539510.8 1710455.3 1686105.9 4053017.8 843233.6 2763735.8 1578258.1 8634416.1 1289231.5 2287070 3204041.1 1325870.2 1047296.9 2422866 1694066.3 1022008.4 926626.1 1434985.5 1332102.3 12641013.4 2345063.9 2310186.1 2877613.2 3548188.8 3844430.3 0 3785157.4 0 4751140.6 4291784.9 1935048.7 3072579.1 744191.3 1933881.9 647121.8 1194265.7 2666993.4 2837675.5 4499505.5 1439731.8 2380814.5 2690399.1 271323.7 1371461.5 800921.5 0 0 935583.7 2536041.9 5704127.9 8195020.7 1614849.1 0 2154812.6 658086.5 3394066.3 0 4086918.3 2901487.7 6174615.9 953883.6 6895613.8 1426157.3 967235 982791.5 1149027.7 5966933 1325626.4 4271952.5 756241 3106544.2 1941264.4 0 8658354.4 0 0 3496897.5 5810588.1 1110302.4 5073380.2 5758221.6 1256544.9 1494049.9 817678.2 1491860.5 3025613.7 4651130 3524540.7 150786.7 4028745.2 1995970.6 904685.2 0 83022.7 442702.1 2102775.3 1280578.4 1955171 2003543.6 2738852.9 1303281.5 2454878.1 973029.2 2287813.5 512427.4 4614197.6 1584156 189030.3 5585488 3554877 2419742.5 816731.5 5943621.4 778866.7 499162 1812537.2 3072248.4 1322351.1 173204.9 2408665.5 1277127 6575626.9 13241515.1 0 0 962168.1 1938752.8 12501794.2 1136045.7 3039598.4 2159039.8 1800524.9 4437203.7 4400596.1 1629995.7 4825498.2 1944271.8 2003963 1420700.3 1700690.3 1989618.3 1777368.6 1262368 1554626.4 1549850.8 1200824.4 2691073.5 4052487.9 0 1282857.3 1178894.3 2352372.7 1552998.8 1215324.4 1592351.8 1603522.1 1221388.4 1712935.7 1091976.2 2051707.4 1562612.7 2167380.9 3552701.7 982365.2 1669216.8 1828508.8 1249251.8 16239743.9 2681776.1 1820518.7 1336405.4 2738859.2 3280120.7 2887509.1 6591423.6 5538201.3 0 0 1312690.8 429889.1 0 1270420 596051.4 318196 7553060.3 1608817.3 1658929.9 1750629.1 1985267.4 876828.9 980584.1 597781.7 5819319.2 1111434.8 4701304.1 2278077 919490 0 0 809197.5 1763151 691612 1514037.5 941859.1 1499220.7 6753002.4 1996330.4 750791.1 1141740.3 7981741.3 1170449.1 1595847.7 2180726.3 12548074.6 778244.8 3041202.6 4719985.4 2253587.1 806997.2 3421916.7 1429350.7 1553849.8 386.1725_36 C10547;C10561 Burseran;()-Burseran;()-Eudesmin;Pinoresinol dimethyl ether M_[-0];M_[-0] Multiple NA;NA 386.1725 36 2;2 386.1821_196.6 822586.4 105102.1 44987.2 72103.2 283628.3 158183.6 0 116336.6 191797.8 0 452510.8 254320.4 441641.4 550389.8 383657.9 1631518.6 469447.5 287956.9 132631.5 536918.6 283379.3 0 384854.5 370192.6 624827.9 290645.6 253989 443509.6 1701862.8 801290.2 424997.8 246057.2 464337.3 1081444.9 556393.1 689981.3 1528568.2 1011521.6 1345933.3 90238.6 87898.5 91138.1 62853 100897.1 0 76617.8 0 0 44934.7 128924.4 78676.4 270958.6 0 240204.2 340185.2 0 366806.4 280606.7 300183 491554.2 265940.9 267411.4 273537.6 0 310814.6 425685.8 282080.7 316453 443686 343478.1 325155.8 268238.2 251706.8 0 1883765.1 1062497.3 314808.6 975584.5 294010.4 278106.3 361740.2 263487.1 0 282273.9 0 271528.2 316784.2 299385 295615.1 266785.2 298690.9 0 234537.9 0 251170.5 0 279220 559749.6 1779235.2 281074.1 97040.4 66244 1056486.1 107512.6 0 0 87275.1 84691.8 101621.3 261240.3 0 0 0 223204.2 0 0 236210.7 359630 155614.3 140296.6 0 501679.2 0 505481 0 0 0 166620.2 1481805.9 223594.8 0 99272.8 834817.9 0 0 0 404823.4 0 441997 916529.7 1470272.2 219787.9 255015.9 488918.7 1514247.6 0 623814.9 411012.5 96897.3 0 314141.1 26896.6 0 190756.4 1189141.8 246563.4 0 456906.8 0 0 0 0 186832 357647.6 286529.7 744127.1 35573.4 1079126.8 563609.3 0 227021.1 0 108810.8 28872.7 69632.8 272830.8 313222 0 124859.5 390890.7 642170.6 656717.8 580088.7 1635870.2 0 274601.1 1647401.6 0 172267.4 254734.3 741817.6 229502.4 155525.8 0 1325190.5 71518.2 132927.8 110461 750448.4 274229.3 0 0 35094.2 153759.4 386105.4 140508.8 485902 743906 482886.4 0 0 0 1212606.8 0 122288.1 486257.1 319753.8 0 175458.8 332124.7 155806 1076008.9 58933.5 177391.6 600572.8 0 317803.7 891691 450693.5 0 0 0 462735.9 469979.6 0 1200811.5 1308995.3 0 0 483883.5 0 0 0 123591.1 109654.1 762720 494054.6 386.1821_196.6 C07127 Terazosin;Terazosine M-H Unique InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N 386.1821 196.6 3 386.2028_173.4 0 439188.6 550375.7 556707.5 0 0 0 0 0 0 952337.3 0 0 0 0 0 0 0 47594.2 0 0 0 0 258919 0 608111.3 673136.2 0 0 81244 0 0 372267 0 0 262937.1 996049.6 0 0 0 0 0 0 0 0 0 0 0 502806.7 502510.2 532539.1 458369 456763.6 526263.9 0 0 0 0 0 0 0 173854.4 0 0 0 0 0 0 0 0 308092 0 0 0 497163.3 474472.5 0 0 0 0 1457498.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400417.7 409930.7 436912.9 437436.9 469706.7 573537.5 0 0 0 0 0 0 0 0 0 0 0 0 0 60007.5 0 0 0 0 47698.7 0 646892.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702308.8 500095.1 543896.4 281638 605092.2 501435.8 0 48767.3 0 0 0 0 0 0 0 0 0 0 43522.6 0 0 0 823016.5 0 0 0 0 569872.1 493385.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601691.6 730577.1 451583 516057.2 600308.5 361951.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587180.2 531022.1 0 0 3392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472389.9 581254.5 526171.7 0 386.2028_173.4 C09927;C09966;C14651;C15185 Euglobal-Ia1;Robustadial A;16alpha17alpha-Epoxy-320-dioxopregn-4-en-21-yl acetate;1617-Epoxydeoxycorticosterone acetate;21-Acetyloxy-17-hydroxypregna-14-diene-320-dione;11-Deoxyprednisone acetate M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=GCAXPYWXIWWHHT-UHFFFAOYNA-N;NA;NA;NA 386.2028 173.4 2;2;2;2 386.2327_236.7 639797.4 1611306.6 590696.6 1433611.6 1311732.8 2686774.7 1255126.7 1447266.7 956649.3 2521230.5 1410120.1 1560493.4 1715442.6 1361305.4 1698698.1 2093820.5 1389162.6 1455723.4 1277447 1545083.6 1838349 1340092 859202.3 1972852.9 1222334.7 1158511.1 2090602.7 1488513.9 1283305.8 0 348169.3 1431382.1 0 691229 0 3185558.5 1133168.3 1442616.8 689716.8 0 317538.7 453857 0 0 0 626294 0 453777.9 223494.8 231100.9 206824.7 0 1184732.1 250163.4 1804203.6 998861.7 0 1905352.1 1241959.9 2195066 858847.2 1651618.7 1187021.7 650247.5 1541656.6 0 939603.3 952826.6 2256639.9 935525.9 0 0 1175787.7 1242725.7 222980.6 234101.5 944063.2 1535038.3 1175113.2 1074443.4 1319089.5 1809559 1068750.7 1177130.8 1529439.3 372099.8 1215094.9 1093005.8 1401133.7 2043787.7 1367265.2 852819.5 1193035.2 607427.6 1964418.6 484507.9 3167685.9 65893.5 699093.1 0 0 0 0 1192534.3 1397319.3 1284495.6 1612775.2 1520412.6 2330732.9 1653384.4 1138418.3 1642629.9 1211558.5 1240004.8 444352.8 1493028.4 1228437 1545218.9 1358845.3 1530817 246222.1 0 1132866.3 0 1314115.1 1645034.8 1067948 0 1595088.1 1018125 959348 0 1545094.2 619110.1 1596429.4 628103.7 616142.3 428214.6 580398.5 1311409.7 1137738 407453.5 237144 153574.2 3714025 1111603.1 0 0 0 0 0 0 240815.1 1022205.7 0 749218.6 1177327.9 1494439.2 1316985.8 610859.6 1070897 799461.9 1361196 0 1329625.7 0 0 0 2011339.8 1553094.5 1065134.1 863578.8 508743.3 0 0 640847.7 0 737822.2 0 1310816 0 0 790163.7 2895233.7 0 1113447.3 0 0 1028081.5 2089016.5 2475556.6 1431128.9 0 0 0 670575.7 0 0 0 0 0 0 0 2511394.1 1363019.7 0 0 1087749.4 0 1281272 783773.3 929602.4 0 145761.8 1508865.8 1080103.9 0 1297694.8 874404.8 1369014.8 1556856.1 806510.6 0 0 1687431.1 0 0 816007.7 2192788 613979.1 0 1778110.1 0 1902370.5 0 1053946 0 0 0 0 0 0 0 0 0 0 0 386.2327_236.7 - - - - - 386.2327 236.7 4 386.2359_173 324586.2 2073033.6 993113.5 1165915.6 1160188.2 1699053.2 2084377.5 2001973.9 558074.8 3318895.4 2932628.6 1284247.7 597852.2 2183344.9 2972597.8 1006722.5 1072013.4 1726935.3 2841685.7 2420204.6 2948266.7 2507718.6 2209974.8 906957.9 726738.9 1191615.8 1214113.6 2077063.5 2247481.7 3488689.2 1670622 1004350.9 3377136 1296422.9 704756.9 3861190.2 1275084.3 1151017.2 1595359.4 1614728.3 961751.4 1517539.4 2706552.1 1988529.7 2980091 4506342 1164769.3 2539647.7 1200765.2 1141724.5 3804071.1 3071991.2 1391950.8 1397368.1 1969564.1 1451930.7 1487346.1 1690910.7 2119670.7 629974.2 1062157.8 3042334.1 1463172 943843.8 1244869.4 2769694.4 1029366.7 1829184.3 2123698.6 1787877.2 2802892.7 2366756.9 2506512.4 1235580.4 1540850.9 1538153.5 1585797.6 1572970.9 3567334.4 1300282.8 3434464.9 1290023.2 987389.6 1291353.7 1914571.6 1015039.8 1985442.3 380026.2 967583.3 1270465 1101898.5 3903082.2 639032.1 1378070.5 1418370.8 3377632.1 2837804.7 1455010.1 3675474.9 3632473 2422508.5 1053931.6 1018712.9 1313139.8 1798723.2 1157444 3612107 1622440.2 2906375.9 1413977.3 2028706.1 787248.6 2116935.8 1346645.5 2445182 1295703.8 2256979.2 3466650.1 2293404.8 1202142.9 440366 4946855.4 4442260.5 1060024.6 2152782.9 1638546.7 2114863.5 3527037.3 1573415.7 1284569 2091754.6 2994892.6 1488604.2 1063951.8 1705277.1 1719164.5 2900718.5 0 1322139.4 2872058.1 1562246.9 1794171.7 592645.1 725690.9 1722383.8 1418799.9 1143193.3 908648.1 2156261 3180441.3 1019908.8 1147114.7 2136446.1 839275.3 3068147.9 750718.8 1069586.3 1355321.4 732895.3 1037694.6 1405158.1 2374654.3 4210827.7 2194660.6 2644637.8 2449964 1593891.9 2122033.4 1308810.9 1212960.2 1923454.6 2940073.7 1065997.4 1017644.4 1154306 2487779.2 4972825.5 1014316.2 2230189.1 913815.7 1187974.2 1284497.3 2249634.9 1255208.6 2904990 1234147 2853585.5 2480109.7 1250683.2 894949.1 1887956.6 956542.7 2995194.8 2975836.5 2070951.8 1121661.9 1497576.5 1540548.2 3266796.9 2222332.6 1316748.4 1317293.7 1995428.8 1253621.4 1442933.7 2224157.5 1650396.8 1443224.4 5538576 1549894.8 1551035.1 2050110.2 2531979.4 1704122.6 1331946 1253535.1 6479284.9 1831170.2 1135914.4 1526794.5 2452957.7 1621044.6 1349712.5 1351358.1 1089649.9 1591627.4 1804709.7 1338054.7 1968138.5 1792069.2 1817198.6 1563529.4 1650073.8 1498476.4 0 1406504 1468784.6 1690704.5 3254230.8 1439601.2 1357116.9 2187271.1 2248525 1414103.9 1399452.8 2638021.3 1170218.6 386.2359_173 - - - - - 386.2359 173 4 386.2418_83.1 209568 162492.3 0 0 612386.6 219095.8 101134 1114708.8 210024.4 84481 98224.2 157452.1 237065.5 115995.4 230049.5 254882.6 260892.9 646135.5 0 112591.7 91093.3 94483.9 0 352498.5 161634.3 0 0 101296.2 101036.3 100521.4 270976 481359.2 417415.1 88828.1 0 442379.6 368401.8 155217.2 197933.8 261824.2 153150.1 145182 204814.2 101162.5 0 208739 238619 168298.5 0 90555.4 206405.1 252469.4 0 0 0 912954.3 134344.2 129063 98510 169159.1 366449.3 218743.4 761895.1 342273.4 512996 111377 450278.5 68168.9 101499 165362.4 193512.6 215018.6 53326 0 0 57290 180525.5 51955.3 0 156483.8 50781.1 181321.6 162254.3 257895.1 195632.9 357250.6 169121.8 217864.6 176027 98505.7 360040.6 61972.5 356545.3 0 223330.1 163208.8 327453.3 54979.4 0 273591.6 263834.3 86382 73814.7 210580.6 113973.8 133079.2 559716.3 113434.3 111161.8 115414.2 112856.5 376843.5 146997 177700.8 207282.2 0 276316.8 205096.9 123937.7 86602.3 14224.1 218048.5 226147 137935.3 69817.1 157907 311642 183238.1 182647.4 121111.2 0 210047.4 257883.7 528240.2 0 224235.9 491766.6 0 80588.1 103056.9 467382.6 0 1008284.6 150916.5 535031.9 190173.9 0 0 235916.3 313866 170000.9 0 534066.4 109309.1 430308.1 128148.4 25043.9 161022.9 126173.1 185253.8 131053.5 247859.6 212121.2 212415.7 467051.3 402096.1 190957.5 185085.6 93444.5 29950.3 183349.3 86058.3 116389.5 0 0 29766.1 234225.7 166997.3 88326.2 157737.3 114007.8 161648.6 162765.5 21388.7 407314 314388.2 737880.8 129681.9 74278.3 133891.9 177640 260039.7 765186.3 441214.4 647214 121634.2 0 0 235802.8 247538.3 0 0 82659.1 595770.5 277337.3 103819.7 158520.4 614719.5 267941.7 196197.3 41214.8 0 114553.9 128125.5 229503.3 52417.3 337088.8 0 0 253791.9 142564.9 139910.1 0 0 494133.2 319585.5 0 299545.5 46192 55497.7 53976.5 54127.2 0 40728.3 0 58055.5 118073.1 345078.4 285552.9 611810.7 638486.6 175544.7 158847 0 0 289756.5 196764.4 386.2418_83.1 C08150;C15569;C16922 Medroxyprogesterone acetate;6-alpha-Methyl-17-alpha-acetoxyprogesterone;6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate;12alpha-Hydroxy-3-oxochola-46-dienoate;Bufalin M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 386.2418 83.1 2;2;2 386.255_166.7 1767768.5 622784.7 974900.2 1149991.8 2007252.7 3441546.3 1798903.7 923035.8 3105065.4 6225038.8 1474450.1 1564304.6 1620654.6 1226125.8 918362.4 1307989.4 1567055 3611836.1 4196895.2 1855085.9 2767709.7 4780677.7 883547.2 1818074.4 2602623.2 1535775.4 1404039.4 3481965.9 5376446.5 2083841.2 2091921.6 1682153.9 3113511.3 2173437.3 2892281 1527922 3220010.4 2715973.1 1455922 2422040.2 969587 2992209.1 3052029.2 1928720.4 4735467.2 2645643.5 1272403.2 972970.1 796480.9 785750 459602.3 1088614.6 1417673.4 1436699 4146451.4 2660606.9 2112283.1 3370778.7 889215 1561229.9 2231968.3 3468045.5 2043994.7 2931711.4 2530531.7 5005489.8 699523.4 1986353.3 947588.5 3139642.7 2407559.9 6212554.5 2378693.7 4601430.3 1408788 1261555.2 2238438.7 1699015.5 1865532.9 1530087.3 2232306.3 1198677.6 2653737.7 858760.2 2320832.6 952671.1 2596120.8 1238960.5 3377234.7 2645096.1 868777.2 1015251 662666.6 1778155.1 1170293.9 2022885.6 4684216.7 1238446.2 1333121.1 1006511.5 1103751.9 1103174.4 1099301.4 1658126.9 3005354.8 2511858.9 1869847.4 3426413.4 2106857.4 3032108.6 2801000.1 1388294.4 4111824.5 1384005.9 2208727 3033488.7 3936493 1259270 3425827.3 2004571.1 1438991.1 2307652.1 1656685.8 1142287.9 1930625.5 2450486.1 2721694.4 1233749.1 1215807.6 2169689 903185.8 8052015.4 3021120.1 1866736.4 1232544.6 4529415.1 1366828.6 0 1609701.6 1673172.8 1758585.1 4816135 1506033.4 1038756.1 2430108.4 2048172.8 1269905 1268272.8 851532 889047.9 1232655.7 1089047.1 1734646.6 1122306.1 3397200 886843.3 1915871 1560536.2 1404689.7 3160351.8 2595964 1815846 1322534.2 1494892.9 3773098.2 8078004.8 2511870.3 2095926.4 2006911.2 1609573 1086821 1900103.1 1546384 1237211.1 1119057.5 1426841.3 1588409.2 1953485.6 4696913.5 2388888.2 4558224.5 2777788.6 1613298.4 2318554.8 2372296.2 1607408.5 4304171.3 2364778.2 2061268.1 1467942.1 1241036 1274494.7 3367266 2671753.8 4450540.9 1551109.6 1584152.7 1647388.5 1258955.2 1029688.8 1099107.6 1057608.1 2872379.6 1938044 1762110.9 2296786.5 2137789.2 1383407.2 2875429 3103829.1 1216637.9 1400783.5 3831312.6 1318602 3551934.7 1173891.5 6987825.6 3327791 1190484.4 2533339.7 2675860.8 2839520.9 1086523.8 1048213.9 883229.8 3993408.3 1871076.3 3023053.4 1763098.5 1261650.4 4533776.7 2236182.9 1521121.5 1939094.3 0 1801610.8 1523757 3005977.4 4946959.2 1836272 769017.1 2419353.6 1734905 1067051.9 1074070.5 784870.5 2234960 386.255_166.7 C11313;C13871 Oligomycin C;12-Di-(9Z12Z15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol M-2H;M-2H Multiple NA;NA 386.255 166.7 4;4 386.263_210 0 0 706485.1 363081.5 509573.8 528953.8 1115968.1 934963.1 1102806.6 544029.6 553233.5 776557.2 470826.1 657514.3 358274 651387.5 341192.6 494786 754707.6 733831 524398.9 441909.3 589421.7 273496 461797.2 2218591.7 847886.2 789420.2 843702.4 666824.3 828524.7 1145515.1 381761 432348.9 875489.5 378121.4 522491 1357856.6 1853657.1 565187.2 674045.3 316339.9 148665.2 433040.9 339442 708087.5 518358.3 1119959.7 842121.9 1104005.8 0 441152.6 0 983267.3 684830.9 648465.2 1087417.1 609478.4 425058.5 675106.4 884738.4 480869.9 439731.7 675548.8 487939.9 481862.8 0 722231.5 527354.2 743671.2 825474.3 1067711 507916 1066606.6 1228713.4 769738.4 1564489.8 475717.5 335184.1 490325 1104612.6 445639 523110.2 0 1881568.7 211098.7 0 699382.7 278924.2 555888.5 455330.9 298698.1 1039144.1 294763 283972.5 0 322437.2 866253.1 538553.4 1884892.6 0 332379.6 990367 472968.4 1750475.3 1516389.1 458115.1 679272.6 779644.3 532077.8 393690.9 922502.9 1164582.3 251146.7 679256.5 0 329568.7 0 745015.6 440313.8 875212.6 473897.1 0 1038285.2 338983.9 384786.3 494276 487167.2 629301.8 298180.2 698912.3 1599438.9 417801.1 1944210.9 846697.7 719163 509194 0 440752.3 695518.2 454161.8 712769.7 671788.4 537712.2 516494.4 624603.1 468499.5 452957 452940.9 0 1163056.3 1056701.2 671010 679782.8 1580343.9 1269536.1 304287.4 376542 602100.2 745388.4 502819.8 717715.9 322258.6 696480.3 729457.8 1088725.6 988052.9 812959.6 290293.4 591932.1 732934.3 504282.7 645942.4 335816.8 468930.8 885148 698967.6 231436.8 632960 482522.1 1881441.3 516804.3 519432.9 703770.6 524492.6 498653.3 1052381.4 351245.3 333991.7 599845.3 1072870.4 827690.1 730859.9 594314.6 490015 660564.8 498384.4 451834.6 0 394804.2 1336977.1 903645.4 0 610280.5 363477.8 1374094 353827.1 379139.4 629441.5 1147389.2 1181722 943927.4 847130.9 754284 336805.2 602494.7 298290 528288.4 487683.3 1046471.5 0 1032778.1 1495071.8 488340.6 201319 809936.7 168160 451474.7 495378.7 678215.3 545061.5 1218206.7 596916.6 452122.5 0 204061.8 1439739.6 855205.5 366020.9 345688.1 0 583945.3 187357.8 0 0 1053706 0 386.263_210 - - - - - 386.263 210 4 386.2733_188.5 0 0 811688.3 0 119185.7 191790.3 101936.2 156745.3 215699.6 144869.5 0 104715.2 254750.7 103219.1 107167 291196.6 130601.6 165383.5 544466.4 174773.9 113155.1 465851.2 1567254.6 0 197536.7 4121209.7 0 536097.8 123493.9 0 172933.7 133994.9 0 186871 159968 0 394331 548100.9 118204.3 244703.3 88950.8 233327.3 162022.2 345983.8 120286.6 195575.1 1588699.8 120848 0 0 0 0 0 2455122.7 162729.3 370904.7 161669.8 191396.5 95416.5 45072.1 130420 440283.1 137398.5 99964.3 242723.9 95689.6 0 116274.7 184829.7 391825.6 2169906.2 1472349.2 88229.9 481708.3 0 885 239688.1 40706.8 110764.9 245383 250061.1 57071.7 777180.1 0 93902.4 78914.6 134524.3 115797.9 0 824722.3 483413.5 0 0 44659.1 42237.4 95753.5 352790.2 0 0 0 0 0 2022087.2 6090.4 127569.4 1131816 42997.5 101932.3 0 239575.7 80560.4 1105603.2 331375.7 1101097.4 365685.5 10387.2 320234.4 0 77475.3 35015.2 1541.5 75667.4 99769.9 0 634292.1 150759.4 1248440.5 86739.8 0 0 984527.9 448826.6 169262.5 381954.7 420103.7 26124.9 94594.3 0 44337.8 582693.9 0 77583.1 73161.3 109085.7 514604.5 260578.4 0 1121526.6 0 0 248176.6 0 189486.4 0 185395.9 0 201504.1 97600.8 162379.2 687472 113643.9 153770.7 323304.9 163878.1 624106.7 405385.6 12345.4 910955.3 1458619.1 0 1071392.6 628304.1 116467.5 0 0 69721 0 539614.2 242190.2 31441 2327240.3 290328.2 48032 228187.1 266516.1 581459.6 144301.3 674480.3 45516.8 95874.3 58194.7 68662.3 187570.3 131458.2 1006783.5 74265.6 0 0 0 0 0 0 0 133204.3 2694252.9 0 379606.7 959869.7 0 0 0 333826.1 163426.9 698409.6 0 0 35080.2 69580.5 1992465.6 0 0 0 0 0 195862.9 42336.2 0 579182.8 494822.7 0 0 90724.1 2031696.5 1145574.3 337470.1 0 0 17517.3 0 355525 411193.1 0 135792.5 0 0 0 0 386.2733_188.5 C12160 Myxalamid C M-H Unique NA 386.2733 188.5 3 386.3145_295.2 666438.2 186675.6 683379.4 664877.6 472139.7 304172.2 162297.9 497574.9 189512.7 544768.8 1632999.9 221716 176133 261636.4 266184.3 413889.4 405692.2 544167.3 403957.5 610748.6 116679.1 284782.3 86266.6 626853.9 198983.1 636603.4 579532.5 173378.4 370677.6 1451172.5 370526.7 310060.3 0 80843.1 875721.3 767014.5 984380.2 201154.7 33234.5 712500.3 0 342190.9 306000.5 485305.6 596183.8 304991.8 378103.9 48354.5 448681.5 508495.2 428298.8 290306.4 748505.5 638188.2 399420.5 597902.5 808820.4 740357.3 275022.6 54987.7 427416.8 191346.9 523521.1 469084.2 380399.3 571078.6 229714.8 321997.7 289315.8 261726.5 125190.7 339326.5 92462.6 313546.5 637038.3 550522.3 114949.5 66271.7 379034.3 2084083.7 300167.6 0 440459.3 745659.9 157035.5 272405 311996.6 462892.9 194101.3 151280.2 645944.1 344528.3 306728 326393.8 897053.2 245292.1 389215.2 490025.1 442185.7 365753 285882.5 395543.9 480397.6 330446.2 125736.7 1501232.5 589052.5 458407.9 345311.9 270445.9 457339.6 398966.5 644413.6 844584.6 273811.7 331844.9 443717.2 264809.7 498113.8 2310915 200813.6 379704.9 255040.3 336814 232632.7 420045.8 326321.3 270574.5 248444.2 201235 153699 304013.1 494976.7 460896.9 91281.9 345094.8 451814.6 0 37090.8 265541.7 372194.3 388786.5 1012978.8 301966.8 443418.7 378859.8 331566.8 343461 157875.2 0 273434.7 371367.2 1247349.9 136460 391400 441168.7 118801.1 274164.8 450432.6 99478 202015 973968.1 603447.5 221933.8 428224.6 716252.1 674835 489440.1 0 87591.1 222427.1 0 280993.3 352620.4 375171.2 281616.2 112826.3 1105841 475037.2 257880.9 0 287497.1 1943791.5 452081.7 180953.1 1298646.8 551526.5 174152.7 384996.1 333097.9 0 143235.3 202299.4 261753.2 301695.6 99566 383572.6 449298.1 195761.7 335518.9 278879.8 1225652.6 286473.4 1088962.2 186760.7 1509439.6 0 1292173.2 612697.4 0 0 0 208135.1 178782.8 184614.7 0 760119 575018.7 130029.8 184480.4 232634.8 812476.3 236437.2 238669.7 187225.5 219558.3 229317.2 0 228123.9 0 160157.2 181059.7 853123.8 322142 0 130552.6 0 293979.8 1290335.3 171330.5 183247.4 689491.6 773365.4 224676.6 226034.4 177891.6 207564.5 386.3145_295.2 - - - - - 386.3145 295.2 4 386.4431_24 0 0 0 0 474881.3 17523.6 1987478.5 0 1419075 1217180.5 1771482.8 2108.5 1648914.4 424162.4 1581322.6 1074801.2 0 40082.9 1907142.5 1272068.1 1080206.9 2040377.6 1015172.6 872427.1 737480.6 0 0 1125610 383174.9 1587764.5 417027.5 1466439.1 1021575.6 521811.1 1300582.5 1616571.2 690042.7 7880 1200382.5 1156726.8 981143.1 72604.4 1760879.7 768742.9 678311.1 2068835.3 302716.6 0 786089.9 1094539.8 0 0 0 0 0 1411510.7 392702.8 148643.7 529303.3 0 0 0 925610.6 885499.6 0 1381007 1062011.6 2218692.6 0 0 1571832.5 332949.1 1281520.9 0 0 0 0 0 278159.6 0 0 0 0 1681308.9 1253983.9 389914.7 163456.1 536809.3 0 619980 0 705657.5 1252187.1 2303729.4 170435.2 1475403.1 1120275.1 0 0 0 0 0 0 458391.7 0 0 0 1425443.5 0 1162588.6 718073 917457.7 0 2626689.3 0 0 102697.2 1372412.5 788778.2 1737861.8 789550.4 1273040 331082 0 1183200.6 1241083.5 0 552748 317112.6 575525.6 450672.7 1857906.9 538103.3 0 628176.1 369790 978835.9 0 1613714.7 450582.5 1407481.6 1837259.3 837489.5 1073241.2 942234.4 1116553.4 0 0 0 0 0 146846.7 1329625.6 650008.2 664087.8 1371728.2 1800144.8 1370731.5 927482.5 0 1166832.4 731510.7 781854.2 1014798.8 1845001.1 0 809717 1483065.7 356779.6 463414.1 1171180.6 1239620.1 33293 0 820905.4 716553 732521.1 0 552229 735845.2 659194.9 1102833.2 1629736 3490252.1 1664053.6 454343.3 865688.8 913740 1007298 394850.8 1483427.8 221834.6 1160166.2 1378686.6 600688.9 1363914.1 0 0 0 0 0 0 0 1222122.2 1894167.3 876345.7 522340.5 0 0 994449.1 1259727.1 449872.5 0 2507890.5 0 791565.9 380852.4 2051532.9 0 679734.7 870728.9 874883.9 0 0 68567.3 1211532.4 1343116 1035988.6 1164342.3 1503645.8 831942 666475.1 1307192.4 1670968.2 0 464675.9 1204402.6 0 148893.7 136629.7 93219.6 586704.7 1032266.7 0 0 0 0 386.4431_24 - - - - - 386.4431 24 4 386.4792_19 0 0 0 0 55247.5 56797.6 0 1260011.4 0 130887.6 22333.6 21121.8 34020.3 701316.5 54282.1 0 36399.7 37078.1 583564.7 43298.5 54513.5 0 0 1254665.2 960816.3 87387 0 418043.8 549721.2 27021.3 2373008.9 0 42692.9 340398.5 20261.8 49112.9 0 920807.5 916369.2 67196.3 279089.6 0 67490.6 0 754035.5 24909.2 859514.8 378906.7 25047.7 6231.5 0 0 0 0 0 22676.3 228575.1 401653.2 889926.5 315084 220988.7 0 0 38558.7 20701.7 351282.2 46621 807228.3 1402721.3 0 0 9917.8 1599735.9 3609.3 0 0 365063.5 1590974.8 157011.7 597158.5 0 1811272.8 0 0 392317.1 0 196239.2 289939.1 346222.5 283837.1 0 0 20302 12853.5 29472.2 0 0 0 0 0 0 0 0 0 2059807.1 352986.6 0 338152.8 636284.8 51379.8 857721.6 0 37687 0 31706 63074.4 720533.9 694526.2 515484.9 0 34602.1 394621.3 29420.8 0 79276.4 70657.4 62287.6 1746965.7 41076.7 41659.1 0 540316.1 337887 492514 39858.9 4130.8 0 0 0 22599.4 45978.9 0 437659.8 0 75016.5 47707.1 0 0 0 0 163268.1 0 244349.9 583301.3 0 0 0 0 0 206504.8 0 206890 0 126696.7 248958.8 569728.3 0 177726.4 230373.2 232747.3 860244.3 284815.8 279315.4 0 184371 255793.7 0 0 130783.5 0 0 207948.6 0 344046.3 169548.7 208073.9 647099.4 0 1114656.7 232440.8 0 919742.9 0 242859.4 449916.9 0 336674.5 0 0 0 0 0 80911.9 76357.2 58544 0 81958.3 104578.4 87424.1 1281167.1 127023.7 52134.8 87243.2 558951.3 1224032.9 82214.6 2413039.6 810948 114129.1 1078792.9 124351.1 104840.2 0 0 85510.8 225460.1 39315.7 166342.4 77461.5 518521.5 129552.3 0 65890.4 697622.2 0 152508.2 510364.7 832254.8 478482.5 582393.4 93864.6 79596.2 0 38160.7 52421.6 0 88202.1 386.4792_19 - - - - - 386.4792 19 4 386.7137_22.4 39561715.8 14783370.8 26192089.7 28427830.1 35024562.4 51160238.3 45959052.2 45424275.9 50444718.7 40414084.7 50672754.8 52877674.9 50718076.6 42152926.8 45330772.6 42439681.9 43237755.2 46068780.9 41533094.2 44594656.1 51229033.4 45480614.9 36212299.7 55624794.3 55819514.1 27384305.4 26669353.6 41879136.9 58118022.8 54337774.4 47495833.6 55041992.1 49864395.7 43950889.1 65846955.9 45724393.6 46551290.4 50602681.7 43808626.1 45481404.7 50319179.6 39611164.5 47459135.1 41439991.4 41802684.2 46333507.3 42106527.6 41091915.9 26813209.7 25222846.1 13891682.7 16349989.8 16575132.6 22071968.8 47370065.8 47729008.8 50858029.8 46863787.4 53283522 42588707 53363712.3 52082324.4 48552704.4 44485140.3 47989358.1 50011104.7 49365693.7 52082380.2 54427342.9 49619726.8 48433795.2 41931943.9 48073733.8 52597021.4 23307944.5 25115511.9 48833096.7 51750690.4 48747663.7 52971415.4 49561966.6 54456257.4 49540487.6 47068129.1 45878703.2 38928207 54255914.6 46081290.1 45077804 41581304.2 45269308.6 42554443.9 37791086.1 48427797.6 43947856.9 47852724.1 43420816.6 25048548.2 25502408.5 15696615.9 23849972.8 29513135.6 21539741.9 48802067.3 51637507.1 48620696.7 50427384.4 46752596.9 55823352.1 49828897 56322279.3 54020851.1 53730236.3 43742903.4 54504783.4 45585626.4 56491761 46076732.7 43219591.3 41849326.6 44592725.1 59420328.2 46611258.4 32600353.8 46187734.1 47803450.9 51820172.2 42612698.7 46746555.3 42877785.5 45979550.6 43866470 49267329.6 44358302.4 44629634.3 42116397.7 43866435.9 21015298.6 42240020.8 41515086.5 46204922.6 44754607.3 39954866.9 38645295.3 46734107.7 58830117.9 23654096.9 35840805.7 22435394.4 16363541.4 30928708.2 17291967.1 43941823.8 41480691.9 52706785 50153329.8 44269111.3 35828911.9 37153805.7 52995386.4 39943943.2 44314383.3 41123160.1 48983658.2 56304873.3 69675973.3 40496259.6 49353336.5 52695640.5 50040844.2 47242748.3 45249469.3 48832260.6 33045611.4 19167319.3 45949467.5 39904491.7 49467071.3 50011207.7 51486597.3 52763961.4 47725031.6 46527129.9 52005406.3 40423338.1 39375239.1 49959018 37688113.9 42780351 40766104.8 42043929.8 47144848.6 46167851.8 51957423.5 50441389.6 40821722.4 30130623.9 30546342.6 18043408.3 17949954.3 24001401.1 22044547.5 43136353.8 45381270.7 39798400.8 43010286.7 45011368.6 49491863.3 45814444.9 40563792 47927905.6 48651637.7 39845642.2 51348354.1 46795339.4 41764047.8 49397114.3 45474103.7 45497840.3 50834522.5 54340018.5 47173093.2 24395233.4 21517886.3 58366002.6 50555268.6 51003162 46651961.2 48096442.9 48216240.3 51301542.1 35593396.4 51819727 44340436.8 26788166 46890070.9 46918747 51838223.1 56495584.3 51269442 48306235.1 56670479.3 49870718.6 23062112.3 27679191.3 21090342 52638482.2 386.7137_22.4 - - - - - 386.7137 22.4 4 386.797_24.3 0 9184249.6 6795481.2 5478075.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4946508.8 6122895.8 6202159.1 0 2240446 0 0 3156959.6 0 0 0 0 2660856.4 0 0 0 0 0 0 0 0 0 0 6198274.8 5471335 7219247 5427291.1 4278374.1 3468465.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2291807.7 0 0 3510708.6 3813533.3 0 0 0 0 0 0 2758908.7 0 0 0 0 0 0 0 0 0 12159655.2 0 0 0 0 3244881.2 11332053.6 5999501.2 8400053.7 4511692.3 3829837.7 0 0 0 0 0 0 0 0 0 0 0 1614467.8 0 0 0 0 0 0 0 0 4507978.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5714550.4 0 0 4456568.1 5242167.2 7295529.7 9026006.1 5869657.9 3999235.6 0 0 987045.4 0 0 0 788994.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5236571.9 5736704.9 0 0 0 0 0 0 0 0 0 0 0 0 2071328.1 0 0 0 0 0 0 0 0 6666790.8 6988739.3 9132332 6835205.1 4504608.9 4433026.8 0 0 0 0 0 0 0 0 0 0 2626377.1 0 0 0 0 0 0 0 1726303 0 3566913.4 4375200.3 0 0 0 0 0 0 0 13893485.6 0 0 0 0 0 0 0 0 0 0 0 4633108.8 4684076.6 7556460 0 386.797_24.3 - - - - - 386.797 24.3 4 386.8278_154.7 0 0 0 0 63645.8 10924.3 39701.8 29823.6 0 59403.6 36462.4 20990.9 24141 11034.7 14113.2 29471.1 17856.2 6501.8 14928.5 28278.2 17416.6 23986.5 38012 37087.9 27760.6 52519.8 0 22142 0 13664.6 0 10567.5 0 0 30926.9 0 0 0 14121.3 0 0 0 0 0 0 0 3936.5 5981.5 0 0 0 0 0 0 36130.1 18223.4 0 0 0 0 0 0 0 0 23803 50309.4 0 33039.3 0 5410.4 0 0 0 0 0 0 0 21862.3 37791.4 14842.7 0 35919 41688.3 6821.9 0 0 0 26943.6 16831.1 29138.8 35261.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.8278_154.7 C14699 1-Hydroxychlordene;Chlordene hydroxide M+Cl Unique NA 386.8278 154.7 4 386.8571_136.4 108388.3 0 0 0 138820.5 44206.4 317979.7 124916.8 0 231358.7 265338.4 118511.8 409752.1 181536.6 283055.2 354009.9 236392.4 198130.6 374667.5 223531.4 324858.4 371463 216213.5 122629.5 314982.9 0 0 136893 0 342238.4 191318.7 170327.5 205825.1 138893.2 208716.1 374515.1 158544.4 164054.2 395919.5 401943.1 538664.4 545286.9 497739.9 200612.3 247784.2 0 312984.3 361400.3 0 0 0 0 0 0 377564.2 287521.6 527976.6 154326 301173.6 263975.9 341967.4 190397.4 309670.9 261733.6 282939.1 289670.8 148579 243340.4 534895.5 417330.3 302878.8 472789.8 242309 228639.6 0 0 254187 346666.4 249645.7 296131.5 277987 444146.9 165795.9 221138.2 337252.8 148642.7 274003 522356.2 96069.3 21509.3 116005.2 198157.3 191593.9 0 30243.2 0 316999.8 0 0 0 0 0 0 413258.1 533878.9 191015 198018.7 311844.6 227285.2 203102.9 162315.6 224650.3 473877.8 154592.3 230079.7 219444.4 418990.4 216995.3 150764 0 235081.6 0 150782.5 0 365650.3 139268.1 90684.4 244069.3 240926 409323 132390 402931.5 553459 112486.6 203321.3 424727 243736.2 198714.9 241636.2 242072.7 147354.5 388448.3 140649.2 266333.8 328085.7 193950.8 0 0 0 0 0 0 162260.3 169157.1 297379.3 188443.8 135716.4 139503.3 140843.8 298220.1 154721 93994.7 154041.2 338484.9 0 265895.6 126423.2 173955.8 159620.4 211607.9 290479.1 212200.1 361992 0 0 375657.9 489401.4 558043.2 467121 380130.6 166157.5 419295.6 467381.6 436585.6 169237.6 355530.8 307029.2 265123.2 334760.4 149852.9 0 231521.1 137022.1 282763.7 181079.5 212335.9 0 0 0 0 0 0 476621.6 420067.3 0 0 268851.1 95728 352172.4 289332.9 258910 399159.8 0 418444.2 161626.1 317578 302377.8 310708.8 232943.1 363352 158010 307986.4 0 0 323309.6 484428 0 241239.5 149291.4 116682.4 109795.5 0 313429.5 163895.9 99671.8 133153.1 341065.2 191913.8 49040 424596 229253.7 313847.3 0 0 0 0 88375.3 386.8571_136.4 - - - - - 386.8571 136.4 4 386.8849_53.4 0 0 0 0 201350.8 366692.8 0 277997.1 0 383730.8 133404.4 149305.4 0 116293 196307.3 408780.4 137481 197339.7 135564.7 0 0 358866.1 0 173302.4 102211 0 0 0 0 392850.2 0 156573.2 216935.8 198385.6 164554.3 115965.3 127891.7 249953.4 0 289807.2 143749.8 239097.3 131126.4 157143.9 136533.3 208459.5 205501.5 106844.7 0 0 0 0 0 0 0 210584.7 317095 159513.5 203387.1 230711.9 0 172762 277180.6 13734.1 180586.2 387568.9 136808.2 188082.6 0 345628 282284.1 0 283241.9 171627.8 0 0 308587.8 175710 232309.6 322608.7 105523.5 118984.6 302231.5 365483.6 0 0 0 283998.8 189334.4 0 306852 114471.9 0 0 168985.3 0 125602.2 0 0 0 0 0 0 115541.9 228108.8 0 293970.3 90502 376264 77230.2 213247.4 123997.3 261790 188905.6 179935.5 94272.5 114068.8 168885.7 117229.5 0 216570 297998.6 200582 0 347169.1 176993.9 293277 441950.1 291288.4 191181.9 260697.1 0 198156 256496.2 141434.1 124718.1 146772 21910.4 253069 140968.1 150447.9 251614.9 187942.8 275738.4 340960.3 334197.2 0 0 0 0 0 0 0 217201.6 0 177696.2 247463.2 0 0 130368.1 0 0 39836.8 176301.1 0 0 153314.5 271446.8 299716.9 269227.2 0 63898.6 266695 0 0 258699.2 349100.5 0 115837.5 141813.4 0 0 0 379335.8 0 315063.9 0 225202.1 215571.5 0 0 0 0 192307.2 151839.8 101949.9 0 0 0 0 0 0 0 254930.2 0 0 258137.6 195012.9 618973.4 145831.2 323569.3 0 0 186483.3 182881 276528.4 0 180391.2 0 175214.3 0 226133.5 0 0 0 147386.1 0 212148.9 185667 140710.8 0 0 155780.2 148534.7 111520.2 137200.5 0 0 0 198653 123136.8 0 0 0 0 0 197591.1 386.8849_53.4 C04623;C14187;C19166 DDT;111-Trichloro-22-bis(4-chlorophenyl)ethane;111-Trichloro-22-bis-(4-chlorophenyl)ethane;Clofenotane;Dichlorodiphenyltrichloroethane;111-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane;op-DDT;2-(2-Chlorophenyl)-2-(4-chlorophenyl)-111-trichloroethane;Benzotrichloride M+Cl;M+Cl;2M-H Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA;NA 386.8849 53.4 4;4;4 386.9392_25.5 0 2518121.7 0 0 734708 660668 0 778859.7 826278.1 1614263.7 1860416.2 2030525.9 2191668.1 2164572.1 3071590.4 685676.1 2256373.9 0 1517949.7 1229583.7 1292512.1 2073033.7 2516539.1 1865750.8 2108387.5 0 1026808.1 0 1937240.7 1400385.7 2888416 1476357.3 115612.3 1210031.6 0 1797657.6 0 1417747.4 0 2523150.9 1132163.4 595116.6 3861683.4 1617975.4 0 0 1693570.4 1882345.7 0 2681063.3 2175235.6 1749765.1 1535007.4 999512.7 1555862.2 1802084 1764946.9 1353090.2 1843235.1 4340215.8 2215854 968909.2 0 1196235.1 1312154.3 1375156.8 1887546.8 1279880.6 1414042.7 0 0 1338237.7 6178453.6 1496513.2 1030478.3 1749179.6 1521498 2062405.6 1882820.2 3213548.8 1633679.4 1629465.7 1233133.1 1602222.5 993327.7 1551326.2 1600116.2 1588268 1125945.6 2214830.8 2460391.6 1623433.8 1191582.1 1862254.7 1780183.5 1193244.4 1032483.6 1189960.7 0 1791365.2 1856325.1 1082697.3 0 1412201.6 1200705.4 704011.8 1285250.3 999448.3 1441438.6 1042430.7 1953179.4 2058409.2 3937905.7 924583 2121263.5 2536912.2 1370512.3 1917539.3 1138013.8 1685490.6 1117009.8 2995392.5 2329670.4 1563792.3 2681398.7 1673526.1 0 1173634.7 2740221.2 1082535 1590075.2 1461009 3445948.8 1880612.8 2109979.6 1505696.2 1968904.7 0 1340792.2 1389002.7 385030.5 1825419.3 0 4427128.1 1534252 2922244.2 0 0 1114506.1 895570.9 0 72384.7 2828255.6 1801765.1 0 3589171.8 1164884.6 1095080.8 1412649.7 2223217.6 2496483 2174594.2 1974156 1933632.3 0 0 1285199.9 1947718.9 1838858.2 229961.4 2901147.7 785673.6 2553445.5 0 0 1818233.5 998519.8 1400169.7 1930035.6 3102038.3 778182.5 0 1162213.4 0 0 3383015.2 0 2429681 0 421169.3 1479978.1 1828593 1663810.8 0 1470459.3 0 0 0 1267922.4 2250213.8 0 0 1749294.3 2313550.6 0 1583441.9 1629142.5 0 1367035.6 1228123.2 5697363.9 0 2070166.6 1669592.9 0 2071395.4 1071504.2 0 0 2088601.8 1054551.9 2133981.7 0 0 1815700.2 1296482.5 0 1601017.8 0 1663645.5 1880369.1 0 1435690.4 1608068.6 127476 1253743.5 1985755.4 1583187.8 1750442.4 885252.1 1198711.1 2239279.2 2775786 0 790910.4 1075547.4 1542390.3 386.9392_25.5 - - - - - 386.9392 25.5 4 386.9487_146.1 0 0 110186.6 85742.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95131.9 0 0 0 0 0 7101368.2 0 0 6220325.5 0 0 0 0 0 0 0 0 0 0 0 0 100733.6 0 0 703008.5 1016322.5 976175.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1044770.7 1003912.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 979217.3 938485.3 772701.4 0 235240.7 237987.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223777.7 0 0 0 0 0 0 0 0 10354333.3 0 0 0 0 0 0 0 0 0 0 7092859.6 0 0 226364.3 220388.5 132504.9 863859.7 927189.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020032.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253558.9 1246325.4 913178.1 0 1071918.4 1080757.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080108.3 1072898.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 961479.8 1061775.6 918676 0 386.9487_146.1 - - - - - 386.9487 146.1 4 386.9605_19.7 0 0 0 0 0 0 0 0 0 0 242354.4 212704.3 1823333.4 0 211128.1 0 242769.5 0 170839.4 0 253636.8 0 217433 0 387824 0 185929.4 0 986676.5 0 0 195185.6 444306.4 221720 224533 491953.8 355789.4 620154 207963.7 216712.9 328365.7 0 816389.2 0 0 248505.2 536331.6 0 213742.1 0 154251.6 0 0 0 0 743727.4 629940.4 98049.9 618610.5 0 0 0 0 0 0 0 0 0 67099.7 0 0 77133.2 995537.1 752266.5 0 0 556447.9 25857.4 0 0 0 0 0 0 0 0 0 0 0 0 85457.6 0 0 0 691812.8 0 25358.1 0 0 0 0 0 0 0 0 129040.1 0 676478.7 648472 175348.6 151997.5 0 278201.6 0 195822.2 106993.2 532637.1 0 87511.1 122688.4 0 336580.4 0 0 131394 739743 0 0 797218.1 93784.8 676478.2 0 164479.1 338749.6 135751.1 0 0 0 0 1251091.9 0 467150.5 0 1279243.7 0 150573 0 0 0 0 0 0 0 0 0 737798.3 166793.5 449337.2 1573960.7 0 195548.4 173061.1 584088 719926.4 463590.2 0 196476.3 189913.2 233306.6 608170.3 0 535660.9 587100.6 0 0 199204.5 188063.3 805946.1 0 150485.4 158263.3 166138.4 0 0 160436.4 446575.6 203679.5 0 195621.6 359866.4 235596.4 141594.9 240424.3 0 212054.2 936429.1 0 101658.5 0 0 0 0 1378518.8 174704.3 189722.1 406833.3 125683.7 460683.1 150552.6 171705.1 692210 153779.9 228092.9 661943.6 300522.5 245814.4 0 0 185168.3 345325.8 747035.6 140836.9 0 0 0 571016 0 0 0 0 141773.4 0 142997.3 679233.3 0 259617.4 0 0 761876.9 173482.5 731078.9 0 150900.2 0 0 0 0 386.9605_19.7 - - - - - 386.9605 19.7 4 386.9687_99.4 6310.1 0 2241.9 0 0 54931.1 0 0 19826.9 310393.1 112747.3 0 0 34793.4 287933.5 0 53787.9 0 68553.9 58652.7 23800.9 0 387103.1 0 0 0 82365.4 89234.3 0 46754.2 0 26784.6 492483.2 0 0 428009.9 0 0 0 0 0 71281.8 0 0 0 0 0 0 0 0 0 0 0 0 0 153268.6 0 43838 0 0 0 47037.4 16189.5 54737.5 72190.9 0 0 0 0 0 0 0 0 0 0 0 49873.3 129756.3 0 136099.3 0 237791 561297.6 0 130536.3 0 0 118330.1 0 0 0 87406.7 117230.3 0 0 0 0 0 0 0 0 0 0 92604.3 0 71045.7 0 0 0 70563.7 71872.3 0 0 78513.3 0 63996.7 78484.4 93985.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766301.9 0 0 0 0 0 0 107933.6 0 84988.9 0 506314 73795.7 0 0 0 0 0 0 0 0 144767.8 0 0 163106.2 73554.5 165241.5 0 0 81137.3 0 0 0 0 0 0 86261.2 0 0 0 0 0 0 0 0 0 124413.8 0 0 0 152274.5 0 0 0 0 0 0 0 0 0 0 0 0 160210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69429.2 0 0 0 0 0 0 0 0 137879.6 0 0 0 0 0 0 0 0 0 386.9687_99.4 - - - - - 386.9687 99.4 4 386.9877_24.3 0 9079490.3 5129321.1 8929114.8 3329795.1 1644280.4 1125725.8 3561468.6 2603513.5 1795018.4 3008541.3 2141140 2978894.5 3279484.9 3079026.7 1476915.5 5126510.3 5340331.2 2502877.9 3437831.6 5051221.2 2480584.2 2196619.3 3706300.1 2582171.5 6279770.5 12191243 454718.6 3342763.3 3290572.2 4082762.9 4081217.6 2622119.4 180826.1 7107161.7 2826316.3 3105999.1 2731018.4 5086436.6 5526779.4 4136763.7 1773615.4 2852913.9 3791317.8 747715.5 4157417.7 2886510.7 3573360.9 13425903.7 8590531.5 15521575.3 14814466.1 15108295.9 14091019.3 3881128.8 2771747.9 2308682.4 2591118.1 2050186.8 2013229.8 2158619.8 2504226.5 2896436 2347468.4 2651423.3 2395131.9 2271025.9 1791103.5 2217886.9 6053019.6 2498772.4 2284976.5 1710207.2 1797127.2 13857306.1 14689849.4 1277527.9 4304144.1 1901578.8 4246677.3 1805011.6 2193599.3 2056681.2 2204947.2 2339293.8 2465671.2 2264843.4 1544671.6 2655651.8 1890402.7 2522863 1917138.5 2131516.7 2279829.5 2694976.5 3183645.5 3212819.1 9131583.3 12076857 11005879.1 16466378 12426603.9 10280165 1748191.6 2050395.1 3532635.7 2943780.3 2689494.2 1957418.5 1825259.2 2092978.9 2412381.7 3353994.5 2406139.4 2290589.2 2573908.2 2583734.6 2402100.1 2290434.5 1927771.6 2509412.5 2520531.5 3035208.1 9926400.5 2293215 3557650.9 3044081 2427237.8 1801465.4 2430683.4 2235990.3 4001085.7 2935695.7 3047649.6 2487036.6 2551598.9 2661321.8 0 2113939.3 2725193 2549918.9 2812335.9 2466501 2422793.5 2657394.6 4378788.9 13211654.4 16101905 16441380.4 14203862 7967436.2 0 2041268 5634727.8 3605809.9 2910393.6 2371105.9 2460330.2 1473951.5 3002363.1 2001048.8 3004192.6 2448021.9 2932473.7 4377230.7 6637092.6 6263507.7 2452563.3 2085226.6 2726983.7 1943662.8 2272390.2 2151895.8 19964056.1 2145435.1 2930902.3 2541381.8 2656093.5 1459376.8 3555800.8 1947424.9 2087487.2 2999814.7 2114327 2361320.2 2305323.2 2845942.1 2955695.2 1635262.9 3581046 2659732.3 2253257.5 2017186.2 4398541.5 2850677.3 2354211.1 12647837.4 11759843 13963514.8 16545546.8 14089175.3 11041375.1 3313442 1207918 5297204.6 3696759.4 2229310.9 2164968.2 2238918.7 1956778.2 1497070.1 1325259.1 3140661.3 2739017.3 1775958.6 7518014 4373079.9 613441.1 3007082.6 7437809.4 2758516.9 2737371.7 17373823.7 14129006.8 1339937.6 2610081 3649651 1976942.8 1462320.6 2046130.7 960732 4938714.8 3924908.1 2159176.8 2355655.3 1818355.7 3193361 3234969.5 4321043.3 1511668.6 1626744.7 3012793.6 3053523.1 1923250.5 3699597.5 5968799.6 3510979.8 386.9877_24.3 C12836 2-Chloro-3-oxoadipate 2M-H Unique NA 386.9877 24.3 4 386.998_33.2 0 30864323 27769340.5 29553278.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25164470.3 30862566.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26721429.2 28590683.8 32015038.2 35267612.6 27143957.3 22813370.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21804505.6 27282067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25302372.6 29536008.4 39814439.7 29076523 26832723.8 24737387.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26972408.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34302997.4 39422904.3 37369499 36779236.5 32142842.2 16744003.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31162019.7 22919792.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35488382.2 34909438.5 34594333 33099267.5 29906726.5 30230752.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24020782.8 26585682.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28021154.9 30033533.2 43912921.4 0 386.998_33.2 C01346 dUDP;2-Deoxyuridine 5-diphosphate M-H Unique InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N 386.998 33.2 2 387.0031_235.3 794164.1 656932 510557.4 377056.8 959955.5 736856.3 594447.4 915294.7 951170.4 0 674810.2 865382.8 872753.5 965242.3 950255.6 997441.9 912374.9 782194.2 790862.6 0 279079.8 782904.3 472984.8 565244.9 825831.6 437095.4 649863.4 798114.2 753394.1 707212.4 877763.9 1036966.5 401329.4 791705.2 1038294.6 856575.8 589489.1 968749.4 965264.4 0 574263.4 786325.7 0 403184.5 673945 101147 0 68647.3 236003.4 334040 300686 497129.9 551572.3 0 824010.7 713058.5 0 556944.4 564050.8 570078.4 825392.7 909867.5 368457.6 0 1106887.3 0 686588.4 649165.6 463127.3 0 772799.7 1483888.6 315369.4 688391.2 0 0 1013006.6 476034.3 0 0 811914.1 463226.3 551980.7 328338.5 506593.7 786287.6 821241.9 895231.6 819402.6 458941.2 603170.4 956832.8 806559.2 342572.3 278325.7 562123 0 0 0 0 0 0 0 492380.5 0 413896.4 0 1119623.3 0 0 857705.9 755408.6 846376.5 387159.5 0 532545 0 609480.5 0 617944.5 343412.3 0 0 0 633450.9 0 0 559277.8 308190.8 518650.6 839923.1 0 896757.3 0 593232 811472.5 534797.4 1040102 430523.3 746168.5 607371.9 432235.3 997589.6 985527.5 0 0 0 0 0 497190.1 0 0 897416.5 622588 0 1116579.7 644642.2 0 713374.6 0 651107.3 921506.5 549797.9 1230683.8 0 0 636187.9 0 515858.9 578552.6 308363.1 507380.1 1002421.9 0 0 438470.1 0 0 0 0 599931.7 1035620.9 375313 0 0 825251.8 0 554378.3 722840.6 0 259992.6 623036.7 0 0 0 723083.6 0 0 0 0 0 0 0 719919.2 838147.1 0 347462 555890 0 502031.5 431056.5 529201.1 0 0 0 0 0 0 0 0 0 633094.6 0 0 613645.5 0 0 587042.1 0 0 0 0 0 0 1421135.5 0 836592.6 0 648859.3 433745.1 880340.8 0 541127 0 0 0 814908.6 387.0031_235.3 - - - - - 387.0031 235.3 4 387.1143_158.8 288320.2 294121.3 226603.6 235125.6 265194.4 173855.4 182522.6 211170.2 0 738253.3 141598.8 213989.6 325963.7 327285.5 310363.9 345046.5 234408.3 272458.6 346157.3 114919.7 291872.9 68242.4 279471 300171 245630.2 164148.2 255446.3 263732.2 141747.2 152316.3 206038.5 280292.4 0 122800.4 78228.8 220053 274237.6 262095.2 230424.6 228955.4 198782.1 170526.3 116859.2 221743.1 0 379929.7 263968.4 426169.2 147503.8 219455.1 220989.7 347422.6 265965.2 95764.2 0 244434.1 188096.2 213185.4 238676.2 197616.4 245981.7 182782.9 180297.4 209405.6 278788.4 184339.9 400755.6 278631.2 276979.1 200800.6 309389.2 116132.8 389337.3 0 238852.3 63121.7 198644 548894.5 0 122619.4 235937.6 308004.5 459473.1 253366.9 0 178781.8 378185.5 281733.2 107552.2 136888.9 275572.2 309365.7 254880.9 0 184292.1 0 362557.4 69544.3 117804 274130.2 225840.1 196716.7 222477.5 142674 256380.8 293306.4 0 187126.2 197530.6 210821 0 0 0 0 339555.8 198685.9 503497.1 175278.3 270733.2 155259.7 195077.7 150370.2 0 184713.6 287005.9 110142.1 410430.2 309511.1 304118.2 56910.4 0 368923.8 166829.8 159564.2 0 118338.5 158356.5 311519.1 186547.9 191604.3 0 438408.9 149008.5 436772.7 152772.4 409314 262525.2 205232.4 292525.6 217003.8 212105.6 85087.2 0 141513.8 164780.5 102471.4 205741.3 0 0 118686.1 295654.3 183426.6 389581.6 78886.7 239110.7 160135.1 234133.8 228212 150172.7 389892.7 192345.2 184444.2 0 213619.3 265657.5 174941.3 151492.6 406267.7 380322.9 345107 254549.6 269800.4 245124.6 173742.4 412456.6 185379.4 0 0 473983.9 275795.7 363436 261111.4 0 0 106570 434894.5 233907 444584.3 162501.2 238201 91883.1 300665 331908.8 379512.7 237315 411305.5 307989 130661.3 124078.4 215970.5 367592.5 382015.4 0 284871.4 260304.9 154360.6 412263.7 0 154826.3 116516.3 319715 454878.3 108647.2 174146.4 244666.3 0 321826.5 212467 144237.2 252491.1 0 154725.2 187233.2 254593.1 127266.4 190571.5 0 0 269517.8 166935.7 476665.6 0 0 139378.4 156573.9 140885.1 277796.9 387.1143_158.8 C16489 Fructoselysine 6-phosphate M-H Unique NA 387.1143 158.8 3 387.1843_168.7 1353454.8 1882824.1 656681.1 673097.9 568762.9 1196850.7 4578.9 395064.9 541166.8 1657018.3 0 683979.7 0 1236758.3 134291.7 53283 477500.2 1479318.7 630080.7 537976.6 160409.7 354858.3 401760.8 23254.4 821187.2 2017303.2 2123102.1 21392 217553.5 202554.6 184847.9 677086.1 0 576307.4 193585.8 784141.6 38760.2 487780.2 619274 0 39366.7 0 17512.1 0 418006.1 269968.1 0 179517.7 1101185.5 1077512.8 58841.7 222716.6 524295.8 518219.2 173443.6 407384.9 259322.6 249456.6 23967 45702 283114.8 1760548.9 65257.8 3641114.6 551585.8 110471.5 322942.1 74895.3 164506.6 0 152063.5 3749832.6 193142.4 105708.5 634577.7 680002.5 545694.6 0 90208.8 765951.7 1102993.5 527364.2 1052421.7 1176422.2 368304.9 0 121934.8 138444.9 24268.2 0 67163.9 217750.9 12658.9 79901.5 40050.7 64393.1 1292173.5 688029.1 722539.8 750788.2 336151 435211.4 439760.7 254294 402477.8 360283 273103.3 368857.8 0 0 536641.6 350317.1 362449.3 321532.6 430245.9 337497.7 324452.2 275106.3 812171.1 281143.9 287881.2 233503.5 328001.7 418076.2 324759.7 768378.2 315317.1 284924.1 353353.2 263217.5 340385.1 364707.9 387505.3 402283.4 507012.6 5936417.1 495613 245493.5 279471.9 214205.1 334050.1 333215.1 561618.8 432756.3 1305457.6 1134918 715575.2 699199 283111.5 366170.9 1173525.5 1429076.1 528447.9 589783.9 55675 2153362.6 0 0 765.7 410671.5 562093.6 0 35833.6 818610.6 0 0 0 0 0 0 614609.1 408772.5 573860 1624948.2 1833646 35968 274141.9 68137 0 223549.9 0 352570.3 0 0 414863.3 287418.3 1190417.5 72522 0 0 0 772128.1 450826.1 968770.8 776418.7 1038179.4 3300810.3 2105229.2 841723.8 643516.3 217839.6 185300 0 366314.3 1174269.4 0 228216.9 219275.7 254086 203469.5 734129.7 318351.9 502096.5 374769.4 0 203031.7 307853.2 499406.5 247558.8 0 398991.2 269829.5 437572.4 427383.6 0 402318.2 345595.4 0 489125.2 610530.2 270506.8 910313.8 368499.8 340087.6 544665.2 192567.6 371930.5 455005.9 180697.9 429274.6 317590.4 197913 232775.7 381965.3 424637.3 696131.8 5380844.3 387.1843_168.7 - - - - - 387.1843 168.7 4 387.1843_37 1742449.4 21727.3 1672144.1 1671792 3352242.2 739493.3 1543740.7 1471533.1 8107485.3 30838923.3 547680.3 1051804.7 0 3343012 825634.5 551087.9 3079955.7 5524532.8 15221620.4 905402.1 1803279.8 13612319.9 1687713.2 1218473.1 239412.5 2840556.1 6982517.3 11818026.2 13303757.6 358979 3538174.9 2080467.4 1419033.4 1595218 9104003.9 730783.2 1166513.1 517918.5 14599835.4 1146125.3 5090166.1 354471.2 613401.2 736379 29227505.2 967024.2 993793.1 13669633.1 825656 1493608.2 3137470.8 0 476499.7 3387243.3 8480220.7 2562215.6 162010.3 262051.2 1029201.7 1184946.6 8717056.1 1531176.3 2025753.7 8024992.9 10325888.4 2613274.7 0 1444291 1315871.5 0 1161598.4 2858893.2 878233.6 5130188 2654261.7 6557090 1794041.5 282087.2 4986318.8 0 16642055 54680.4 4781609.6 998268.7 28774309.3 788643.5 27356593.3 2670638.8 1519330.4 0 3323459.9 18303058.7 2823486.8 4526851.5 451640.7 5316528.5 5594838.7 256616.4 24126.2 537412.5 0 2599490.7 504212.6 984278.4 20624865.6 18859290.8 4587843 453179.6 0 241171.1 23764141 12075882.7 25990478.1 3689898.4 584323.4 1763535.3 2069550.5 465127 385791.8 0 2578632.3 0 4458042.7 527526.7 1009194.3 2781511.8 8262769.9 2769643.4 1442129 0 8397242.2 2082261.1 1009397.9 18967508.3 6156901 1801545.9 3222576 4483386.2 0 0 2849028.8 2768874.4 2397831.6 306720.3 3372877.1 3151685.1 4854647.8 3932046.8 242499.8 1980964.1 1732568.3 1604162.1 32224950 1591409.5 2468833.2 888057.7 2390034.7 9033827.7 8704390.7 2114797.2 10979236.6 3701251.2 2058070 2666300.1 2226543.8 3071852.2 1615285.4 2007748.9 1637276.8 2274831.6 2207695.4 7109925.4 9708817.3 3077538.6 2226120.2 1825561.9 2046891.2 2249795 1821885.4 1312375.4 1909710.9 2177696.5 1411108.5 1375191.8 8366281 2657764.7 2729813.4 8492754.9 1592676.2 0 2837279.8 2196631.9 40620881 8380856.3 2431525.6 1117431.6 2476758.2 2443009.7 1423705.3 0 3288779.6 0 0 746100.2 118048.1 0 555829.4 1328336.8 1951517 6468809.9 3936553.3 4259677.4 5281184.5 3482406.6 0 17285 4423435.9 26980203 626202.1 0 5865097.1 319888.7 5386930.9 1486067.1 0 13827674.4 1510953.4 0 103373.4 2397227.4 27844918.8 3147166.9 855699.8 273716.3 0 508564.4 5653718.8 10809932.1 15130208 1491647.8 2129138.2 6220681.8 5474475.4 474969.3 6506497.7 3604851.2 1779969.5 387.1843_37 C08778;C10888 Quassin;Nigakilactone D;Surinamensin M-H;M-H Multiple InChIKey=IOSXSVZRTUWBHC-UHFFFAOYNA-N;NA 387.1843 37 2;2 387.1942_87.3 0 2334114.5 1632320.7 905495.3 0 273800.9 0 224710.9 0 0 3554972.9 0 0 0 0 0 0 0 458177 0 0 0 0 876265.6 329350.4 292441.8 1886180.2 320419 0 4043588.3 0 0 691209.9 0 0 819565.7 487431.6 213753.4 0 0 524702.1 266906.8 0 0 0 0 167522.3 0 2285390.7 1620179.4 3011106.9 3449723.7 2712505.6 1299028.4 0 0 337077.3 270597 0 0 296632.5 1637291.1 0 506870.4 835401.4 290232 0 0 425159.6 0 902535.8 255109.8 0 0 1990948.6 2046265.2 0 0 0 713897.1 461076.2 253833.3 323798.6 255983.3 0 0 0 0 0 0 0 546882.4 296661.4 0 0 0 455517.1 2074295.2 1963767.3 3464768.8 1869390.9 2215820 1353783.5 0 0 0 0 0 0 0 0 0 0 0 960482.1 0 375059.7 720584.6 39099.8 0 0 937248.8 0 1465610.7 0 0 0 0 234566.3 0 0 85360.1 0 205889.1 0 163654.2 0 0 0 0 0 0 173116.1 0 0 0 1918116 2012462.3 4052124.6 2561682 1485056.8 995765.9 0 326770 0 119916.6 0 0 0 0 73994.1 0 156012.1 0 674635.9 0 0 0 353765.6 0 0 0 0 2623011.4 1617285 212172.7 0 0 0 53422.5 89463.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3277162.6 2078521.8 2686062.9 3109675.6 2105347.9 744704.8 0 0 0 0 0 0 0 1477485.1 0 0 0 0 0 0 0 0 0 0 0 0 936347.3 991622.2 0 0 757663.2 0 0 0 0 0 0 0 0 0 0 0 336022.4 0 0 0 0 1206261 1130650.3 2064199.7 0 387.1942_87.3 C00427;C00584;C00696;C01312;C02198;C04654;C04671;C04853;C05960;C06314;C06315;C06476;C11997;C13807;C13808;C17652;C17656 Prostaglandin H2;(5Z13E)-(15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;(5Z13E15S)-9alpha11alpha-Epidioxy-15-hydroxyprosta-513-dienoate;PGH2;(5Z9alpha11alpha13E15S)-911-Epidioxy-15-hydroxy-prosta-513-dienoate;Prostaglandin E2;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprosta-513-dienoate;(5Z13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;Dinoprostone;PGE2;Prostaglandin D2;(5Z13E)-(15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;(5Z13E15S)-9alpha15-Dihydroxy-11-oxoprosta-513-dienoate;PGD2;Prostaglandin I2;(5Z13E)-(15S)-69alpha-Epoxy-11alpha15-dihydroxyprosta-513-dienoate;Prostacyclin;PGI2;Epoprostenol;Thromboxane A2;(5Z13E)-(15S)-9alpha11alpha-Epoxy-15-hydroxythromboxa-513-dienoate;(5Z9alpha11alpha13E15S)-911-Epoxy-15-hydroxythromboxa-513-dien-1-oic acid;TXA2;(13E)-11alpha-Hydroxy-915-dioxoprost-13-enoate;(5Z)-(15S)-11alpha-Hydroxy-915-dioxoprostanoate;20-OH-Leukotriene B4;20-OH-LTB4;20-Hydroxy-leukotriene B4;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyeicosa-681014-tetraenoate;(6Z8E10E14Z)-(5S12R)-51220-Trihydroxyicosa-681014-tetraenoate;15-Keto-prostaglandin F2alpha;15-Keto-prostaglandin F2a;15-Keto-PGF2alpha;15-Keto-PGF2a;Lipoxin A4;LXA4;5S6R15S-Trihydroxy-7E9E11Z13E-eicosatetraenoic acid;(7E9E11Z13E)-(5S6R15S)-5615-Trihydroxyicosa-791113-tetraenoic acid;Lipoxin B4;LXB4;5S14R15S-Trihydroxy-6E8Z10E12E-eicosatetraenoic acid;(6E8Z10E12E)-(5S14R15S)-Trihydroxyicosa-681012-tetraenoic acid;Prostaglandin F3alpha;Narbonolide;Levuglandin E2;LGE2;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;1011-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Levuglandin D2;LGD2;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoic acid;910-Seco-911-dioxo-15S-hydroxy-5Z13E-prostadienoate;Cinncassiol D1;Cinncassiol D4 M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=YIBNHAJFJUQSRA-YNNPMVKQSA-N;InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N;InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N;InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N;InChIKey=DSNBHJFQCNUKMA-SCKDECHMSA-N;InChIKey=VXPBDCBTMSKCKZ-XQHNHVHJSA-N;InChIKey=CUJMXIQZWPZMNQ-XYYGWQPLSA-N;InChIKey=PTJFJXLGRSTECQ-PSPARDEHSA-N;InChIKey=LOLJEILMPWPILA-AMFHKTBMSA-N;InChIKey=IXAQOQZEOGMIQS-SSQFXEBMSA-N;InChIKey=UXVRTOKOJOMENI-WLPVFMORSA-N;InChIKey=SAKGBZWJAIABSY-SAMSIYEGSA-N;NA;InChIKey=WJWAORNTZNRHBP-LBONXFAWSA-N;InChIKey=MLLWPVVMXGUOHD-QNUMDXCLSA-N;NA;NA 387.1942 87.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 387.1944_236.8 0 1501181.4 1556939.6 954861.6 0 918260.1 0 0 0 0 386309.6 0 0 0 0 0 0 0 326351 0 0 0 0 649428 317191.1 784155.8 738894.7 413837.9 0 919808.6 0 0 71152.1 0 0 247343.5 725866.6 638317 0 430913.8 124714.6 517535.6 0 0 0 113788.8 392948.5 0 1284945.7 1374226.8 2073123.2 1905842 1265660.7 1266461.1 0 0 323085.4 288258 0 0 401320.9 223258.5 0 303553.6 1154062.1 404843 0 0 375213.9 0 608048.2 262062.7 0 0 1197016.5 1198282 0 0 0 1031540.2 107365.3 252763.6 350638.5 113641.7 0 0 0 0 0 0 0 281978.6 176316 0 0 0 545571.1 1955059.4 1016396 1649334.8 1325603.1 1000337.7 2292099.7 0 0 0 0 0 0 0 0 0 0 0 855016.6 0 1191659.6 228373.4 279678.2 0 0 163094.3 0 781321.7 0 0 0 0 0 0 0 513014.2 0 149647.6 0 277641.5 0 0 0 0 0 0 218971.6 0 0 0 758688.7 983615.8 1420014.3 1374975.5 1014577 877943.9 0 72343.6 0 959762.4 0 0 0 0 47440.4 0 266377.3 0 148821 0 0 0 3253 0 0 0 0 1589662.8 1121110.7 361788.4 0 0 0 209825.2 533620.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140594.8 710518.6 1164272.1 1261166.8 830627.8 791897.5 0 0 0 0 775227.7 0 0 112482.8 0 0 0 0 0 0 0 0 0 0 0 140374.9 831806.3 715490.6 0 0 205537.6 0 0 0 0 0 0 0 0 0 0 0 81038.6 0 0 0 0 578016.5 1320083.2 1034533 0 387.1944_236.8 C07178;C19414 Trimethobenzamide;Doxylamine succinate M-H;M-H Multiple InChIKey=FEZBIKUBAYAZIU-UHFFFAOYSA-N;NA 387.1944 236.8 3;3 387.2163_195.4 0 19835429.2 14921076.6 17961660.8 0 0 0 0 0 286446.5 18932138.3 0 0 0 0 0 0 0 15974948.7 0 0 0 0 19230212.3 0 22165935.9 21689728.8 5108854.1 0 21801638.1 0 0 17533984.7 0 0 17922815.8 15544709.4 0 0 0 0 0 0 0 0 0 0 0 20594060.2 17744273.4 26151613 23844815.1 23463767.5 23209985.7 0 0 0 3606390.7 0 0 0 12256578.7 0 3191847.8 0 2790610.8 0 0 0 0 10859090 0 0 0 24280043.9 24382505.3 0 0 0 3069634.4 9278297.1 0 2737057.5 2792044.4 0 0 0 0 0 0 2824894.6 7708404.8 0 0 0 0 3014184.8 22476346.9 21328490 25712746.9 23811654.1 22303001.6 22358712 0 1572513.8 0 0 1527562.9 0 0 0 0 0 0 12936073.7 0 13364037.2 19920018.5 1206378.8 0 0 19769885 0 23124720 0 0 0 0 10389459.4 0 0 5334265.6 0 1237177.5 0 7124361.7 0 0 0 0 0 0 1140224.1 0 0 1192476.9 24052377.6 20883156.5 22233345.2 21736824.2 17700985.5 17514114.3 0 14624589.3 0 0 0 0 0 0 0 0 9539035.6 0 22738820.5 0 0 0 12283262.2 0 0 0 0 17921660.1 17558840.7 16686259 11708365.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23700050 22578674.7 21321780.3 20024256.9 18008753.9 18029929.1 0 0 0 0 961932.1 0 0 7949510.5 0 0 0 0 0 0 0 0 0 0 0 0 20340619 19150752 0 0 21043002.8 0 0 0 0 0 0 0 0 0 0 0 13890608.9 0 0 0 0 19252186.8 16235783.9 23711420.6 0 387.2163_195.4 C14675;C15284;C15372 11beta21-Dihydroxypregn-4-ene-320-dione 21-acetate;Corticosterone 21-acetate;6beta17beta-Dihydroxyandrost-4-en-3-one diacetate;6beta-Hydroxytestosterone diacetate;11alpha17beta-Dihydroxyandrost-4-en-3-one diacetate;11alpha-Hydroxytestosterone diacetate M-H;M-H;M-H Multiple NA;NA;NA 387.2163 195.4 2;2;2 387.2396_177.8 166026.5 590838.3 297317.5 316958.4 262111.5 524800.9 187433.5 332222.2 369320.8 763887.4 853178.2 344949.1 390583.9 733409.7 1757031.5 888353 860410 643722.7 718422.4 817843.3 564734.5 947835.8 401516.4 359428.4 167422.3 321586.6 317495.6 515610.5 1275546.8 864988 818783.7 589764 664211 865212.3 318562.6 1030135 1205359.1 365519.5 620225.6 1001444.5 528225.3 756219.6 1588297 1008096.5 995513.8 1447597 259848.8 521934.3 299930.8 477901.7 714368.5 443838.6 253948.7 236802.5 246442.3 625243.9 785668.9 652747.6 372910.9 1190286.2 643778 1321638.3 697484.6 1194147.2 0 983096.5 277140.6 846960.2 322650.5 487765.3 997273.2 1016143.2 470516.5 349018.3 246715.2 212132.4 527822 313318.1 1479486 572484.7 696572.9 1187387.2 1326444.2 921300.9 248776 331425 909767.1 230212 1155516.9 174030.2 385938 1179875.2 1219128 902299.3 873861.7 521900.1 634712.8 344650.4 214295.3 549345.8 855529.6 270948.6 238138.1 742397 716837.8 933842.9 940932.2 1719634.2 721816.4 594970.4 636467.2 494455.4 540753.9 829408.1 754036.3 692226.8 752295.1 863192.1 1993919 335186.8 487871.8 996727 908038.8 266883.9 637617.3 1575577 751925.7 612462.4 837753.5 667141.7 507042.6 1098088.5 754640.4 537634 338952.2 1193914.6 361083.4 0 332264.7 718328.7 395944.6 496264.5 173288.8 0 322414.1 0 224467.6 240593.2 414194.1 586942 254624.5 235795 828651.8 417650.1 0 0 431150.5 596205.2 0 551666.8 1237060.6 580802.6 799839 753952.2 481960.7 665024.4 269455.1 777402.3 1158942.8 957634.5 238835.4 793818.7 421487.2 255880.1 263006.5 585650.3 819876 284760.1 498887.6 0 867522.6 648999.3 597822.5 1015432.1 628748.3 992405.4 607719.7 1768013.2 240036.8 356630.3 1843372.9 1470728.4 808791.1 557326.4 335854.3 567654.5 302394.9 530504.9 612721 536513.7 276510.2 266458.9 423537.2 0 544704.9 419534.3 625628.7 942419.5 1581163.1 294239.3 335624.1 697846.5 421057 1149599.4 448811.5 352833.5 1946227.9 612565 1081601.1 598766.1 431622.5 1016229.4 262894.2 264836.3 0 1035590.1 392114.3 483704.3 679321.8 763913.6 364412.8 843990.7 1090416.5 440452.4 0 639376.6 0 272048.3 1091769 911240.5 881271.2 895741.7 508520.2 268707.4 0 672057.8 0 387.2396_177.8 C06847 Bepridil M+Na-2H Unique InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N 387.2396 177.8 4 387.254_94.9 182512.8 181318.1 186912 190330.2 406893.2 408498.5 157278.5 570834 312252.9 116520 102298.7 207236.4 458683.2 175025.4 492375.2 462115 249292.5 698296.7 256531.3 137057.5 109520.5 140095.8 143967.4 695143.2 122778.7 146011.5 214412.3 117623.2 196149.6 109114.9 511713.2 703416.9 306045.8 107866.6 334636.6 470152 538559.6 123579.6 278687.2 336761.8 129677.4 262017.4 277199.1 133620.3 85620.6 321947.8 497649.4 193070 122247.4 158693.3 172031.8 170122.3 136254.2 163024 540897.6 835802.2 54345.1 139501.5 259853.7 293370.6 455975 333069.4 625648.1 531525.7 421607.5 266570.3 467973.5 115539 315381.4 0 219041.1 281559.9 174693.8 126946 190376.7 190624.7 162258.3 197508.7 104641.5 305125.2 157729.8 228435.7 364783.1 0 220631.9 409126.9 332956.1 162061.7 306017 0 0 68039.8 105517.8 0 421965.1 69049.9 275875.3 182271.5 199094.1 192055.6 184852.9 151587.8 143516 431176.5 177822 57958.1 482230.2 226323.8 178515.7 195169.3 220496 409115.9 272755.3 201519.4 185249.1 66482.9 520204.4 202188.3 168782 156531.4 604046.4 418570.2 303573.9 120660.3 268560.3 0 380191.2 244504.6 0 149660.3 137150.2 69616.5 553729.5 688553.2 158782.3 167161.4 348826 0 0 132254.5 432217.6 51993.9 697822.4 182034 428947.1 0 250986.7 209703.7 184312.6 200510.9 216875.9 152470.8 586990.7 47252.4 636256 152061 109118.2 0 167776.8 0 133580.1 336562.5 189521.1 0 401078.1 553889.8 163802.6 95434 90652.7 223608.3 118673.9 441508.9 258736.6 120995.9 166612.6 323177.3 166398.8 107462.4 124083.7 0 0 0 204492.1 351949.9 497324.7 306991 638701.6 430124 112349.6 177900.2 285943 171674.5 576912.5 588911 425421.4 177547.8 209003.7 214533.6 176966.3 209463.5 229351.2 189727.4 308278.8 432776.3 0 297731.3 418748.5 706053.1 592235.6 78278 46895.4 69331.8 211697.6 122017.7 103907.6 0 710542.8 136760.4 0 375866.8 286724.5 465636.2 196728.2 223188.1 404871.4 306052.7 99800.9 0 0 205621.8 159447.6 162744.8 0 0 0 0 47848.9 286411.8 279151.6 399718.7 0 207986.4 0 236971.8 159471.7 265336.6 231541.6 387.254_94.9 - - - - - 387.254 94.9 4 387.2569_172.4 280512.4 371552.9 379614 387656.9 356621.8 354829.2 562846.3 217906.9 552316.9 1246845.8 353996.9 354350 223170.8 198523.3 408911.1 424444.5 285794.3 417628.8 769983.7 600556.9 589019.2 881989.9 0 394796.7 819836.3 200130.3 270083.9 1072932.5 903750.8 443442.4 265736.2 455377.3 428927.5 373335.6 789755.8 222093.9 1413460.6 747229.4 167218.4 1120794.1 360305.9 610035.3 431444.5 328730.7 685518.1 1570465 79638.6 284574 0 187281.4 282963.7 326211.4 188883.7 168241.4 596485 279346.2 675495.5 1100433.5 795242.6 186694.5 154711.8 452345.3 202992.4 784102.4 447567.9 1010372.7 513998.1 521846.8 292018.2 0 210580.3 1610580.5 341694.9 672785.1 0 322362.7 327654.1 259826.1 193213 310275.8 195824.8 354233.3 714672 1148978.9 374450.1 606537.5 372801.5 919559.2 357168.1 0 539051.2 267263.6 975010.6 549367.3 0 837476.4 752864.5 0 181467.5 286892.7 0 109369.5 211515 332291 417809.4 565438.3 935775.3 1093165.2 308083.9 256068.5 284076.4 286480.9 1053074.8 236624.3 229999.2 888161.8 1208429.2 619489.8 624225.5 296555.8 169981.6 425137.8 405593.2 324602.8 622036 491695.6 641569.6 226999 212664.2 0 183342.8 1292863.6 1037426.3 346407.9 260424.2 371001.5 292742.2 1022198.3 729284.1 186359.8 762998 979067.1 168696.3 0 0 0 211393.2 0 360905.1 481168.5 115415.3 588964.2 117443.5 134974.4 1228967.8 0 231133 245941.3 227590.9 644506.3 951502.6 997297 326892 596803 784771.4 1702647.6 720689.3 234340.4 423241.5 611584.4 532800.5 365589.4 583172.6 426038.3 458884.9 275227.6 79958.7 0 999473.7 232375.5 690037 466563.3 567434.6 442190 422118.8 227867.2 1138820.9 295069.7 295835.9 200245.5 931683.3 0 585050.6 504794.2 855511.4 240683.8 76731.5 633404.9 0 491260.3 238566.2 436180.8 229971.3 721604 149262 352726.1 408466.4 943997.2 243265.6 226151.3 187552.8 122897.5 765216.8 0 372754.8 878093.1 828966.2 663288.2 783095.3 277295 107320.4 149710.3 518981.5 545609.7 258784.6 794645.5 452517.6 0 157385.4 295016 728809.4 214941.7 1548105.6 305690.4 960131.3 869885.4 531816.9 0 945907.9 520387.2 1324746.9 0 616698.3 133752.3 327626.1 660104 0 387.2569_172.4 - - - - - 387.2569 172.4 4 387.2749_229.7 29402413.5 268031.7 7588167.7 7756882.1 1363453.5 936764 2842699.2 9687547.3 2028768.2 0 3070636.8 826020.8 1546134.1 4142738.7 4175753.8 1244521.5 0 4322261.7 1998050 11559351.3 4689286.6 2079149.4 2795246.7 3831663.6 3782813 8858329.3 8795445.6 1620851.7 1117826 2990022.7 0 11187775.9 3050543.8 5048460 6803083.6 2732461.2 2408603.5 4558864.9 2178746.8 2665996.1 2848619 544332.7 4091286.1 6479815.8 0 2640800.4 2100477.5 1942145.4 8170436.4 7922702.3 837527.6 362481.3 9875175.6 9113268.9 3444281.3 1218829.9 0 0 2720305.3 1650993.4 5111208.8 8227074.2 1818878.9 8930211.1 6045320.7 3425056.4 1326060 2120017.5 2434262.7 488840 8067574.7 6766383.4 211944.1 0 9714700.6 10123415.8 4672111.5 308079.2 14275090.8 5518223.9 1656621.8 5902885.4 1563185.8 3578958.9 0 206413 0 983359 3649739 0 7446782.4 573081.7 2089363.8 0 4982503.9 15421685.9 15476833.8 8708706.6 8385957.9 372073.1 2220112.4 5216568.8 5185561.4 2042708.6 7593842.1 6574919.6 2057255.2 4709637.3 4588060.5 6693761.1 2923439.9 2771286.1 2475851.3 1823210.3 2567547 2256022.3 5684883.2 2666438.9 5502071.3 1886200 3968717 3250356.9 2139572.1 5397515.1 2259348.3 31894559.5 2061120.4 1914379.8 1871676.2 5222978.2 4345735.1 2555054.3 1847582.2 3063623.6 4043617.4 3468577.4 2012930.1 1830244.2 1714088.1 4871872.8 1918253.9 2455592.8 3407814.5 1979709.6 1970013.6 23829718.2 4889685.2 4900090.3 2014729.6 1684080.8 7450760.2 9841852.5 9206112.2 2263290.4 2146545.6 1375392.5 0 90234.6 0 10990689.5 438286.4 2499838.4 6113301.6 2085462.5 4159275.4 5258623.8 2246936 6167810.7 20776620.1 733204.1 998602.6 0 1312785.1 7650187.7 9708039.2 1967015.2 6829660.2 11375245.1 3520536.2 0 497767.9 2320298.7 6291827.1 0 6443213.8 0 3921142.3 0 2289978 71536.8 2273416.5 594881.9 15309715.9 6015784.5 3294513.8 1033434.5 10761403.6 2613727.5 892050.6 1434133.4 6665133.5 7389832 600772.5 1083230.2 1852326.8 619036.6 4752167 2920340.9 990937.3 611922.3 672369.3 1167925.4 1018198.8 1919861 11503122.3 1689550 99036.1 1617674 2165014.5 1555060.4 1062617.8 3992346.1 6643802.6 4814903.1 354446.8 18460425.8 4491495.2 10115242.1 2028961.9 10546619.7 1308458.2 7269158.8 1892225.5 1786323.1 1215776.7 1213255.2 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262273.7 482270.2 262380.2 366946 251203.6 360502.2 161608.6 365638.8 246523.4 361869.2 297178.2 265909.7 376759.7 239281.6 209583 200445.8 242685.5 183512.2 289150.8 236050.4 406135.2 171201.5 102443.6 185100.3 96351.5 214602.5 85129.1 254697.5 282180.7 164422.8 234529.6 138531.9 251010.1 338730.4 97121.6 278702.2 391064.3 273106.6 353674.7 277538.8 210390.1 456800.2 388176.3 192530.7 310572.8 452652.2 367683.4 131687 138441.6 196590.6 225574.7 284386.2 272463.4 57464.4 396641 236104.5 243940.5 251721.4 303918.4 184177 264080.7 204203.5 235389 193875.4 376387.7 232408.3 317076.8 203429.4 210472.1 83566.6 268588.8 205015 387.853_142.8 - - - - - 387.853 142.8 4 387.9591_20.3 2261089.1 0 0 0 4562124 0 578693.4 0 0 0 440635 345490.1 342011.7 0 1078784.2 601182.4 148642.7 0 0 0 182797.9 0 0 404841.6 1192675.9 0 0 841656.3 0 0 127199.2 0 146050.6 122455.5 0 117699.6 0 126442.9 164757.5 0 470300.3 0 505756.1 0 0 387852.4 1072728.3 0 0 0 0 0 0 0 0 0 0 1292135.3 2443063.6 0 0 0 0 0 0 0 0 0 643165.9 950009.6 0 0 0 834716.6 0 0 0 0 2396158.6 0 605279.8 0 0 0 0 0 0 0 1768139.6 1026147.3 0 0 0 0 0 171099.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283605.5 0 0 923325.1 0 0 175269.9 127595.2 0 968384.2 0 181679.8 0 0 0 0 1304670.5 0 0 161881.2 0 0 0 0 0 0 0 0 46058 63181.8 863271.7 29503.2 0 1027218.1 82828.5 247192.7 981221.1 28636.4 2918314.3 671007.7 0 1851233.3 50941.6 114595.7 50499.3 0 437726.3 93514.4 0 0 3272616.3 585617.3 0 1169240.2 0 372957 0 0 42427 0 36318.1 0 0 0 0 800406.6 0 0 0 0 0 0 0 0 0 0 0 0 31639.7 0 0 0 63710.1 365499.1 709030.1 0 11020.8 0 0 0 0 1322293.6 0 82598.6 49188.8 0 0 0 0 0 0 2870369 0 0 1830249.5 743863.1 0 0 1757099.8 0 142381.7 1990 0 657859.3 0 76483.1 0 366634.1 0 0 0 0 387.9591_20.3 C11028 Phosalone;Agria 1060 A M+Na-2H Unique InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N 387.9591 20.3 4 388.0011_36.9 0 1281523.4 4454318.5 4060441.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4824639.9 5198239.5 0 0 0 0 0 1077285.2 0 0 1044025.6 0 0 0 0 0 0 0 0 0 0 0 0 2710502.6 3734308.8 2489827.1 3235058.6 3245640.8 1958727.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2928816 5046006.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1974078.4 3641802.3 6130889 4374426.2 3778669.8 3540414.2 1982924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3484952.9 0 0 0 0 0 0 0 0 596216.3 0 0 0 0 0 0 0 0 0 0 0 0 0 4468881.6 2203141.2 6756917.5 4491575 3635865.8 749612.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3278998.6 1985424.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3134924.4 3465118.5 5158364.2 4843615.7 1801811.3 2911865.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5382528.4 4129878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097167.2 2506804.9 3944352.6 0 388.0011_36.9 C01346 dUDP;2-Deoxyuridine 5-diphosphate M_[-0] Unique InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N 388.0011 36.9 2 388.1226_20 2361041.1 0 983401.6 639748.6 797671.6 568836.5 2696830.5 1020542.7 1387471 888185.1 2388456.6 1477579.2 1082467.7 4244949.2 1986313.6 2272402.9 2894313.1 0 0 1518633.3 1991278.8 3204409.8 1959021 1041791.5 1657704.9 0 2062653.2 1964333.8 81137.4 1586510.4 200339.9 2823218.4 2001370.8 3014793.7 2772720.1 3457131.2 1295605.8 0 0 3206380.7 499687.5 0 3058746.2 3605989.9 1914794.7 1810851.7 1243197.8 815584.4 2940107.8 801201.4 7196404.2 1696926.8 2681964.5 2609702.6 422169.5 1772147.8 804513.2 907415.5 730640.5 945434.5 739911.6 1184127 2113314.4 1804885.2 821689.1 1194116.1 1603055 1401060.6 1373955.5 1131894.1 489788.3 747382.9 566723.3 7169509.1 3037573.1 181898.9 615992.6 1246814.2 1564789.3 4169731.8 1083432.6 1067596.8 1474067.4 816497 748294.3 753893.3 695501 1314582.1 2240418.4 2017431.4 7017101.3 1124958.2 2200420.3 1455988.1 1863673.4 2297944.1 2308762.4 7198860.8 2183347.4 1049112.9 5443720.6 505752.2 2239858.4 1436704.8 1300990.6 953457.8 1272322.2 857557.7 1624934.4 1514369.2 1746341.3 3948614.6 1446388.6 2762573.4 3360466.6 713163.7 1811887.2 2782985.4 2026687.9 2420127.2 999847.2 1938554.6 1065103.5 10019597.9 950131.3 1580635.3 1401746.5 2400818.8 2512316.6 957017.3 1900090.2 590611.9 1948020.7 1103214.2 942613.9 730609.1 945808.6 577546.9 454246.3 2614566.9 494549.3 578078.6 1232392 525155.9 691200.5 2660074.6 1648366 630635.5 4702010.3 820150.2 3831696.8 0 0 0 2549917.7 0 2977739.3 0 2142925.4 459499.8 184857 345480.2 2186929.2 3658039.1 2063046 1113882.6 1733141.7 766489.3 1563401.8 3096594.8 145838.1 1271638.2 1772815.3 4299433.8 0 6315083.2 1644415.7 348862.9 2238773 1011590 2629951.2 527624.7 539792.7 695471.4 367689.6 2464815.8 2192709 907348.4 317675.7 433627.6 577235.5 590793.7 0 404462.3 2465659.5 6196715.7 3359884.6 0 584062.9 3209052.9 0 426818.9 561017.2 1598747.2 2040800 1030700.3 1096824.3 2295131.3 629425.1 1129126.1 2901110.3 5409120.3 576920.2 2381043.8 1080554.1 1244364.8 1685226.6 4625774.8 632617 1856388.8 1714379.4 593764.7 949333 451897.5 2048600.2 1995974.9 2439828.2 506034.3 469783.4 1558574.1 451327.9 653303.9 461861.1 7565686.3 0 553590.6 2313662.6 1424334.5 2842746.9 623110.8 563411.2 1826462.3 1034157.9 2193312.1 1827609.3 1035390.2 6734063.2 388.1226_20 C12201 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M-H Unique InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 388.1226 20 3 388.158_181.4 0 0 0 0 0 1449857.7 0 0 0 0 78692.1 0 0 0 0 0 0 0 352074.9 0 0 0 0 0 563034.5 0 0 0 0 45545.1 0 0 155094.7 0 0 327750.5 0 544199.7 323352.9 151706.1 0 0 53392.9 0 0 2533389.9 0 0 0 0 0 0 0 0 2643059.3 138476.3 0 0 0 182744.5 0 0 0 2181291.5 0 0 0 0 0 0 0 0 0 0 0 0 0 119582.4 0 0 0 0 126433.3 0 126468.4 0 176091.3 134519.2 205307.5 0 0 0 0 0 0 0 209685.6 0 0 0 2572131.2 0 0 0 575655 514817.5 0 0 0 54873.2 102915.6 292428 131632.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29648.4 0 161437.7 280813.6 0 0 0 0 0 0 0 0 0 81876.9 0 0 0 0 0 0 0 0 0 0 0 0 290885.6 0 0 0 1138523.1 0 0 0 0 0 0 0 0 255976 0 0 952103.2 0 0 0 0 0 564444.8 0 0 0 0 0 0 545657.4 255774.8 0 444944 40494.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279363.1 0 0 0 369015.6 0 0 0 0 0 0 0 461146.3 0 800425.4 363155.8 0 0 0 0 0 0 0 0 0 238543.3 0 0 722532.6 0 0 0 0 172368.9 0 0 0 0 0 0 0 0 0 388.158_181.4 C12490 Butenafine hydrochloride M+Cl Unique NA 388.158 181.4 4 388.1873_38.1 0 0 0 0 0 0 0 0 0 3351280.4 0 0 0 0 0 0 0 0 1788210.6 0 0 1380701.5 0 0 0 0 0 839245.6 844697.4 0 0 0 0 0 400354.1 0 0 0 1112813 0 0 0 0 0 3720629.3 0 0 2457331.2 0 0 0 0 0 0 0 0 0 0 0 0 3051129 0 0 247282.8 0 0 0 0 0 0 0 0 0 1088727.9 0 0 0 0 2098063 0 2183992.2 0 2083708.6 0 3053130.7 0 2826603.2 685034.3 0 0 0 1226417.7 0 509006.2 0 660504.5 1812577.8 0 0 0 0 0 0 0 2973007 1933074.9 1617634 0 0 0 2802904.9 2054646.1 3747818.2 400439 0 0 0 0 0 0 458394.2 0 382557.9 0 0 678919.7 3111229.7 2202902.9 0 0 2219725 0 0 1635099.5 2790625.5 0 0 0 0 0 0 0 435453.8 0 336342 1526179.9 0 0 0 0 0 0 6735683.4 0 0 0 567768.9 1163129.3 1059119.2 0 1190251.7 938766.1 0 0 0 0 0 0 313337.3 466799.6 0 845903.5 1267534.9 0 0 0 0 0 0 0 0 0 0 0 890972.1 516698.2 1035067.8 1059632.5 0 0 0 0 5554469.4 1148116.5 0 0 336311.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393869 0 0 0 1701865.1 0 0 3867727.4 0 0 0 0 1228875 0 0 0 0 2474563.5 0 0 0 0 0 1116426.4 1149348.2 0 0 0 0 0 0 0 0 2106362.5 388.1873_38.1 C08778;C10888 Quassin;Nigakilactone D;Surinamensin M_[-0];M_[-0] Multiple InChIKey=IOSXSVZRTUWBHC-UHFFFAOYNA-N;NA 388.1873 38.1 2;2 388.1879_169 0 0 0 0 84648.3 0 0 0 0 574159.1 0 0 0 65204.3 0 0 0 156090.9 48459.1 0 0 152848.5 0 0 0 142623.3 110834.8 4120.2 155013.8 0 0 448966.1 0 0 122305.4 0 0 0 249973.8 0 0 0 0 0 114210 173820.1 1368543.1 241637.1 0 38646.9 0 0 49464.4 0 0 0 131322.3 0 562487.7 0 54703.4 178978.8 0 388737.2 0 0 0 0 0 0 0 522907 0 160615.4 86118.3 62403 0 0 874676.1 0 145764.5 0 115650.4 152757.1 12357.1 0 8903.6 0 0 0 0 108813.2 1317163.9 6078.5 0 92771.5 180126.6 71135.3 0 84305.6 0 0 0 0 242995.2 159631 0 0 0 0 167103.1 108905.1 162873.7 122766.4 0 0 0 0 172550.8 0 119456.1 0 70003.6 0 0 0 89699.3 0 0 0 83094.8 0 0 139337.5 145980.1 1572847 109392.7 0 0 0 101063.4 0 129486.1 0 280321.9 291458.9 136055.3 129745.4 0 0 137678.8 157914.6 357790.8 0 0 0 0 299472.3 68401.2 0 562006.8 22915.4 0 0 0 378274.5 0 0 0 50835.8 0 45754.4 36301.8 310872 403782.5 0 0 0 0 0 0 0 0 0 544186.9 0 0 95486.4 0 0 0 0 231168.8 0 0 73625.9 728346.8 541964.2 0 37389.8 0 0 0 0 263533.2 0 0 0 877826.7 0 33490.1 0 0 74450.5 0 0 0 99871.2 0 0 0 0 0 0 0 17161.4 0 0 0 0 51065 0 0 0 0 0 0 319028.8 0 0 0 0 0 0 0 0 820040.7 388.1879_169 C17309 Cilazaprilat;(1S9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4678910-hexahydro-1H-pyridazino12-a12diazepine-1-carboxylic acid M-H Unique NA 388.1879 169 3 388.2195_193.6 0 3790358.7 3741835 3600974.7 0 0 0 0 0 0 3256614.3 0 0 0 0 0 0 0 2215207.9 0 0 0 0 3603687.6 0 4730497.7 4305137.7 124696 0 4284043.2 0 0 3251843.1 0 0 4620013.9 3499924.4 0 0 0 0 0 0 0 0 0 0 0 4433451.3 4398416.9 5525629.2 4509993.1 4491326.9 4072994.7 0 0 0 0 0 0 0 3345138.4 0 0 0 0 0 0 0 0 1840645.9 0 0 0 4833441.7 4727801.6 0 0 0 0 1926710.7 0 0 0 0 0 0 0 0 0 0 1429694.1 0 0 0 0 0 4301108 4173046.6 5332033.9 5285630.3 4287812.5 4379043 0 0 0 0 0 0 0 0 0 0 0 2803191.8 0 3633885 3957067.7 0 0 0 4051647.6 0 4716789.8 0 0 0 0 1426992.9 0 0 1297491.8 0 0 0 1376922.4 0 0 0 0 0 0 0 0 0 0 4646055.8 4456329.6 4303516 4936211.3 4058044.9 3858555.8 0 3398822.2 0 0 0 0 0 0 0 0 2960088.6 0 5384561.5 0 0 0 3295268.1 0 0 0 0 4099586.7 3963439.1 3279587.2 3400281.4 0 0 0 727014.4 0 0 0 0 0 0 0 0 0 0 0 0 708543.6 0 0 4515195.6 4591445.4 5145411.6 4818903 3539679.5 3697885.3 0 0 0 0 0 0 0 868317.7 0 0 0 0 0 0 0 0 0 0 0 0 3769483.3 3532796.4 0 0 3882308.3 0 0 0 0 0 0 0 0 0 0 0 2178194.4 0 0 0 0 3854502.5 4086851.2 5611126.6 0 388.2195_193.6 C14675;C15284;C15372 11beta21-Dihydroxypregn-4-ene-320-dione 21-acetate;Corticosterone 21-acetate;6beta17beta-Dihydroxyandrost-4-en-3-one diacetate;6beta-Hydroxytestosterone diacetate;11alpha17beta-Dihydroxyandrost-4-en-3-one diacetate;11alpha-Hydroxytestosterone diacetate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 388.2195 193.6 2;2;2 388.2342_174.3 0 0 0 8127.6 108852.1 154574.3 187502.9 0 0 0 0 0 0 0 333807.3 0 47778.6 0 106554.1 207303 153351.4 189578.4 82853.2 0 29823.3 0 0 0 123233.6 79511.9 16349.4 0 279518.3 30980.5 162725.7 259861.1 0 0 104128.7 0 0 0 272012.7 141759.3 231825.4 90487.5 0 39072 73067.8 0 165421.8 0 0 0 120692.4 85465.1 79228.7 0 96848.2 48467.6 121470 121443.9 83507.3 107888 119907.7 84347.2 99295.7 83042.7 139301.7 51623.9 182148.3 0 0 0 0 0 0 65636.1 69907.5 84868.2 1043732.1 0 145164.7 94163.1 102499.7 0 96773.7 72913.3 115743.1 83130.3 109684.1 98711.6 91295.3 116652.7 99378.1 143867 66208 51611.9 49371.1 0 59187.1 0 0 130646 129617.5 0 391528.3 113614.4 116595.6 0 157501.8 201171.5 0 46143.6 0 163102.9 81758 86725.3 118977.6 115837.6 0 291443.7 301287.4 0 68641.4 482718.6 203302.1 46530.8 104869.5 252515.5 40650.5 235958.9 85856.9 158368.4 0 280138.4 136489.9 0 46131 295850.1 194319.2 28080.4 0 26312.1 43062.6 62563.4 0 0 56699.4 22821.4 0 13232.3 0 0 84342.4 0 147816.6 0 229629.4 48082 0 392998.7 148439.1 137938.4 0 0 142000.1 34488.9 138073.2 133015.4 0 233517.3 162098.6 0 0 303404.3 85228.9 87038.1 190076 133650.6 387324.4 228867 31168.5 0 52220.5 0 12023.2 14528.3 202481.4 84129.1 220771.4 376188.8 0 118389.2 38152.2 0 51728.5 0 19398.6 66400.4 0 0 41018.6 137839.8 182285 156651.9 0 29295.6 399839.5 144705.1 118348.4 29124.5 327157.4 53234.2 0 237522.8 516160.8 0 20582.8 143495.3 106362.9 66198.7 0 0 40111.7 11014.2 0 165685 121768.2 0 0 44854.5 0 78298.8 0 0 222186.1 287215 94230.8 112269.8 348983.5 250152.4 82239.2 0 0 0 0 388.2342_174.3 - - - - - 388.2342 174.3 4 388.2367_250.7 1913424.6 0 0 1865667.7 32262.7 927711.9 1666947.3 1824384.9 1037168.1 0 1070925 353025.6 1561786.6 0 1174948.8 1035957.4 0 615159.6 1372193.1 217917.2 183826.9 1435826.3 867485.2 451241.7 400329.4 0 2057331.1 1999810.8 1033208.5 869304 365362.8 900501.7 1641406.4 1182006.8 688729.8 958282.7 687886.9 571358 788354.9 796841.9 1195440.1 896667.2 596826.2 1065776.2 443893.3 739769.6 790454.1 415125 940514.5 1963761.9 853347.8 0 0 0 1102345.9 867418.9 1826381.1 881911.9 1820061.8 1103322.8 455622.2 1010059.2 0 1189485.9 1305463 1670128.2 1285149.9 702894.9 728910.4 636122.9 1422379.7 0 1230948.4 0 0 716989.8 1602587.5 1597613.3 1085988.5 650509.5 0 1296042.4 1712528.6 470782.1 801929.6 622259.5 110792.4 449420 1194258.4 583047.9 385868 783339 367279.7 770346.8 1299135.5 1977074.9 1127702.4 406734.9 647035.1 0 555738.7 337827.4 0 383409.7 524335.4 416694.7 771287.8 659022.1 752540.3 0 477717.4 665082.1 1628002 1022734.8 951866.1 796250.2 1360140.8 798457.2 681432.6 707950.2 1258099.7 1332718.7 726674.2 1124088.5 1781053.5 1295578.1 346126 1378091.1 620357.1 1330934.2 1451422.4 2414938.9 871898.3 1232269.1 717833.9 837820.3 788789.1 0 1239456.9 889849.2 504051.4 2230823 1097158.6 615994.4 583488.4 2496807.1 680971.1 0 255541.5 354762.4 353520.9 783818.5 0 605720.7 1435613.1 724072.3 577657.8 522110.2 456433.1 875525.8 320256.3 947091.9 1251316.2 2482474.5 1443326.4 1883906.5 1063788.9 813482.3 465650.5 461526.3 1098092.7 1784061.7 621392.7 0 0 436022.8 1800784.8 535961.2 1094649.5 566125 954709.2 1460094.2 1468979.7 965465.4 1610827.6 1009179.3 1626251.5 751689.4 527073 1400282.1 1222303.6 1418844.3 0 503886.6 1619974.1 336595.3 848012.8 0 438260.4 0 0 0 1109237.9 695564 654276.5 480718.9 571920.8 803918.2 492128.8 919722.1 940814.6 902630.6 929398.6 929666.3 1230962.5 723893.9 2328738.3 581780.1 1054933.9 703079.1 665467.5 579478.2 0 0 657527.8 738468.1 809647.6 759208.7 553879.7 1056235.4 1282551.7 808872.5 0 1276411.5 0 878789.8 839122 1072346.6 810531 922229.6 757065.2 2306459.4 0 3203836 0 0 994544.9 388.2367_250.7 - - - - - 388.2367 250.7 4 388.2497_236.8 5145487.4 7674398.5 8126010.3 7029310.4 1829514.9 5974998.8 884977.2 5986043.8 5466592.9 10474651.3 4135276.5 3200386.9 1495581.5 2381618.7 519180.2 7250573.6 5062878.1 8277543.7 8453577 11568457.5 14647312.8 937319.5 1531578 7643844 5307869.7 9240251.3 10108902.4 8627133.8 1265649.8 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5938490.2 4481267.7 774786.7 2341267.2 2279382.5 0 1054378.6 2706980.7 4280035.1 3505857.9 930533.9 316031.8 5112649.9 1407075.7 9146108.4 8259501.7 7845894 10273780.6 7484904.9 10513530.2 438907.8 2103809 6182335.1 2454099.5 2053257.6 2260763.8 751978.3 5298420.5 4054112 2315659.6 2129792.8 6882088.9 7441916.2 11802742.5 5257176.8 4577562.6 2351182.4 1194065.4 1714034.8 2835103.1 1303457.1 11291656.8 11331379.8 3724691.9 3564862 1407781.9 6672931.7 2922530.5 1763402.8 2382000.2 1916284 4201914.6 3621664.8 3122228.1 3387588.9 1192378.1 1854896.5 4068104.9 313876.9 1829029.4 2689285.2 4701580.8 4842449.1 3434539.8 12762271 12251215.4 9095302.6 11225511.4 9955723.9 9582357.6 4723936.2 5057971.4 1749239.7 3539379.5 3348707.5 1978884.6 2754563 1854678.8 1297700.8 1917206.5 4560909.3 924204.7 2555468.7 1279877.8 12154367.1 2337988.5 5940046.3 2437582.1 5795558.5 3154590.8 9545729.9 9951590.9 3172733.9 4316054.1 3177838.7 1362792.2 5172894.4 1098872 3681360.6 2597462.2 3631185.7 4480743 0 2241658.6 647985 5563551.4 3232190.8 4278779.2 759404.1 3665950.1 1774883.2 10449309.4 10049939.9 11922579.4 3064916 388.2497_236.8 C08666;C08701 Cammaconine;Columbiananine;Norerythrostachaldine M-H2O-H;M-H2O-H Multiple NA;NA 388.2497 236.8 4;4 388.2518_180.1 1636719.5 1844522.6 1872390.7 1439800.7 2411817 1902356.2 2743772.2 1991672.8 2119840.3 4709014.9 4206454.2 1766568.5 1859031.3 1634916.9 4793010.9 1694839.6 2076825.9 3346994 3264324 2647513.7 2788282.1 2849641.3 2516194.5 2065448.1 1775258.8 1725617.6 2009807.1 2630243.3 2444691 3578777.2 2061660.9 2136282.2 2908268.6 2244842.8 1634814.4 2620983 2404608.9 1787159.4 2600684.7 2864101 1476844.3 2158649.8 5175185.3 3346627.3 5548658.9 3128994.2 1371717.1 2466468.2 1564084.4 1584034.8 2226398.1 2521355.6 2174530.1 1947026.4 2455440.6 2098257.3 2877033.1 3062184.5 3533497.1 1440579.4 1520836.7 2676614.2 2317721.4 2730952.1 2414884.6 4080491 1348667.3 2955329.4 3449288.5 2994347.9 1930390.8 2976125.3 1645467.4 2415612.1 1980116.2 2238671.7 2497664.3 1861573.6 3781351.1 2237391.1 3367434.6 1997330.9 890044.3 2006870 2669028.4 971680.6 2808980.5 2057185.1 991218.4 2373960.4 1905620 3722991.7 639420.2 2884836.9 2386905.9 5440891.4 4211302.9 2167122.9 1774824.9 2459223.9 1821150.8 1295918.8 1340474.1 2346026 3124898.4 2219285.1 3359170.7 2912217.1 3112071.9 2654285.5 2853774.3 1721187 3045132.5 1901614.1 1835446.6 2116258.2 3057924.2 4102785.4 3723148.6 1443776.6 1229478 5170451.5 4853439.1 1388117.3 3474498.4 3241424.7 2474570.2 3883072.2 1989673.4 2302821.7 3022297.5 3610484.8 1969871.3 1677909.2 2597315.9 2497192.1 2768903.6 0 1811290 3875883.6 1850295.5 2798206.3 1410123.4 1183553.5 1984311.2 2919803.3 1571649.9 1481804.2 1712951.8 2250356.5 1303015.7 1453300.7 2512253.4 1495276.1 4006574.9 1420516.2 2024142.1 2031823.1 1682735.9 1932570.6 2631005 2422763.2 4465230.2 3498811.3 3557180.2 4637101.7 2074644.1 2794603.6 2094648.5 1544166.8 2775987.4 3411125.5 2093139.9 1381955.1 1508379.7 2408234.9 4742623.1 2113938 2496121.9 1530928.2 1587180.4 2813965.7 3004099.3 1338826.4 4092707.3 1909209.9 3799613.2 2727425.9 2068459.1 1450016.2 2311800.5 1680410.9 3195912 4077438 3041467.7 1919126.7 2012562.5 1881856.5 2512134.9 2082996.5 1699349.1 1658609.7 3024315.9 1772887.6 1896233.3 2753084.5 2579726.1 2167328.5 5918991.3 2073877.1 1825159 2396294.3 2449263.5 2865367.4 1769319.4 1635523.1 6335281.1 2652377.8 1774694.3 1949399.4 3705480 2502806.8 1728349.6 1706334.7 1532616.9 2636294.1 2602386 1922211 3365367.7 2602886.4 2779317.5 2754229.7 2749056.2 2310075 0 1968165.9 1889819.6 3161273.6 2679451 2077859.5 1807315.8 3450271.1 3609869.4 1753715.1 1749601.4 2292983.2 1539852.4 388.2518_180.1 C08666;C08701 Cammaconine;Columbiananine;Norerythrostachaldine M-H2O-H;M-H2O-H Multiple NA;NA 388.2518 180.1 4;4 388.2706_174 1172507.4 651969.2 1223806.9 1247580.4 1630630.6 4404866.9 2140607.5 999759 3010758.6 5224799.4 1546949.5 1764549.1 1058168.8 558343.2 1090888.6 665009.1 1134268 2884670.5 4967010.6 1464852.4 2646487.5 3658244.5 1833877.5 1095016.9 2126448.8 1323458.7 1307546.6 3153348.3 3655759.2 2423931.4 1430578.5 1315139.6 5317642 1977947.1 1858260.3 3390382.4 2258601.8 2394326.4 1259619.6 2152195.7 1018363.6 3281778 3101346.3 1391429.1 4481826.3 3144260.6 772881.3 1547303.8 1158188.4 1125776.4 826256.2 1040152.6 1672162.7 1671537.4 4350841 2043426.1 1857922.4 2697527.7 789605.9 1485577.3 2078601.1 2728842.4 1565166.4 3188989.6 2341672.8 5862249.4 773441 2118814.6 989181.2 2077644.7 2050316.7 6958756.3 1817021.8 4029561.2 1765024.5 1767115.9 2504120.2 1331322.2 1944236.9 1498076.5 1608854.7 1147469.5 2470448.8 885362.5 2150845.8 820083.7 2544025.4 1415787.7 2804004.7 1682218.3 1010061.9 971735.1 1024952.1 1842628.8 1123417.2 1917455.7 4101478.1 1636718.1 1608368.8 1135383 1091235.2 1271859.5 1191384.2 1770659.2 2199362.1 1896155.6 1627380.3 3329104.4 1807655.5 2471598.7 2725216.6 1345216.1 3925617.6 1189343.4 1598510.6 3090877.4 3921949.9 1157922.4 3626127 1901901.5 1612836 1799568.5 1375281.8 1344939.4 1371834.6 2522733.1 2317785.1 948561.1 931530.5 1724047.7 990859.4 7418013.3 3154704.8 1797502.4 1504101.8 4794592.5 1160567.6 0 1547333.2 1297552.6 2346493.7 4748276.5 1712495.3 1093894.8 3298905.4 1928976.3 1427925.1 1411651.9 728669.9 856890.7 1289768.6 1183403.8 1641063.3 1427850 2246855.8 1028782.7 1794525 1172175.8 1133937 3259977.4 2623027.2 2166051.1 882707.6 1087998.2 4523826.5 6131511.7 1795511.9 1677284.4 2315243.6 1462216.6 746077.5 2202756.8 1533190.3 1229458.2 1256016.8 1681301.6 1139098 1990174 4599459.8 2366631.6 5660720.4 2305785 1174092.7 2554916.4 1976930.6 1288318.3 4688038.8 2741033.3 2241710.4 1519757.9 1399274.4 1075475.2 2971050.7 2220432.2 4858070.4 1488751.9 1741543.7 1582542.7 941346.5 693039.2 1414986.2 1409375 3127590.8 1874202 1921845.2 2424443.2 1683810 1060416.5 3286308.3 2015053.1 1301205.3 1463508.4 3298850.2 1068434.6 3684566.4 944173.2 7140198.5 3557763.8 1101327.9 2794927.7 2274978.6 2268154.2 1331243 1295581.7 672208.3 3658525.9 1482697.2 2679422.9 1472828 1989562.2 4555008.5 3074911.5 1296726.4 2169868.7 0 1576079.8 1241758.6 2863055.4 3392052.6 1464186.7 941510.4 2245953.6 1407779.8 1325722.2 1237495.2 818744.9 1723312.5 388.2706_174 - - - - - 388.2706 174 4 388.2781_230 6990491.9 292155.9 1699831.8 1723381.8 521493.8 194622.5 729974.3 2296277.1 184620 0 882627.9 316434.4 428355 957033.5 1040389.8 358162.5 0 593734 460861.2 2383231.3 967006.5 768697.7 752608.2 868157 862873.2 1247456.6 1875691.6 196757.5 122338 496294.4 0 2475661 677517.8 1096863 2553106.7 523369.7 927331.5 1097012.3 439462.7 602640.8 539920.1 716218.2 864830.8 1385174.1 0 397148 499767.7 276533.8 1899373.9 1697256.8 280477.5 0 2173895.1 2065216.3 612861.9 58036.1 3082735.8 0 366962.6 155780.1 906713.2 1472744.7 228719.5 1751919.3 974320.6 780052.8 151580.4 0 343944.2 520917.2 1758121.1 1082129.7 0 0 2129653 2023013.6 858970.4 21723.2 2970948.2 940291.2 487236.9 1340153.2 1114695.5 615541.6 0 0 1897154.4 9207.4 412504.5 0 1404755 0 381995.4 3612367.6 883962 2878951.2 3022388 1498467.2 1635196.7 193365.4 672356 1035635.4 1086472.7 435644.2 1768632 1402805.5 778886.6 1013572.4 755831.5 1172688.6 529307.2 570137 517114.7 0 0 476478.3 1223074.4 631073.8 1190424.4 774178.2 772847.7 655753.1 421711 1160820.3 0 7134969.5 646943.8 1006052.8 480088.4 1171557.7 969449.2 737612.1 0 578634.1 803318.7 703043.9 1004878.3 0 0 1140083.7 0 522888.9 681006.4 0 973163.3 4945601.8 980761.8 1005384.8 403364.4 113330.3 1026048.4 1958572.1 1546009.7 34959.1 119855.2 0 0 0 0 1792076.6 0 140245.8 847867.1 0 174001.5 1453752.9 242970.4 1251817 3510008.4 0 0 0 1504524.8 1110518.8 2099425.3 0 1459354 2268162.9 211199.1 0 0 0 879366.3 0 998139.1 0 344547.4 0 154900.6 0 838742.3 0 2956407.5 1165296.6 139387.8 0 2375452.6 2036418.8 0 0 804873.4 866922 0 3219910.6 0 0 425345.3 95918.5 1313474.6 0 0 673132.4 0 308449.3 2003123.9 197693.1 0 0 0 3050624.6 1836253.8 242875.6 743129.5 653979 0 3269407.3 390303.3 1541993.5 957070.5 1441858.5 0 708208.9 0 1796007.5 0 0 0 3124282.9 0 0 100244 20629.5 0 604116.7 618258.3 0 3282333.1 388.2781_230 - - - - - 388.2781 230 4 388.2967_293.4 1300793.1 2563459.9 2168363 2544967.1 1756443.5 1244596.3 1801983.1 2576661.4 1650320.3 1935836 1914506.2 1977866.4 1860105.6 1398880 2134052.6 2116204.4 1552245.9 2111018 1719408.8 2092961.8 1949151.2 2149955.9 1393187.7 1739625.7 1233485.2 2795982.9 2188876.6 2454263.8 2387851.6 2455273.6 2081121 1788708.8 2509006.4 1446673.4 1655769.6 2259808.9 1932251.7 2215799.6 1655240.2 2582384.2 2902452.2 2462065.2 2034877.9 2425972.3 2228383.7 2158889.4 2475105.8 2789221.5 2347921.1 2747079.1 2634169.1 2655534.7 2743814.2 3777199.4 2100898.9 2284209.3 2205796.6 2178396.6 2349361.3 2110202.5 2233170.1 1773209.5 1969272.8 1647656.6 2042812.7 2146911.3 450988 2076383.3 2040148.8 1996520.9 1865765.2 2318728.9 2280453.2 2268576.7 2484816.1 2295228.1 2269933.9 2366205.6 1800074.2 1607650 1993219 1693483 1750011.8 2088200.1 2544939.9 2092010.7 1816828.3 1792981.1 1949302.4 2171184.3 2172160.7 1922767.2 2331618.2 2534547.7 1917422.6 1742412.7 1648747.2 2367181.5 2184149 2081973.8 2161698.2 1799043.2 1831615.8 1685797.2 1435451.9 2130725.1 1566159.3 1882837.8 2286436.5 2332312.1 1849059.6 1718289.9 1760048.6 2061938.4 1942440.9 2062667.5 1814811 1921268.1 1949689 1869827.8 2235203.7 1924276.1 1830435.9 1908968 1875607.8 1740617.5 2658162.5 2038109.8 1900647.7 2190732.5 2282203.4 1972065.8 2047572 1891599.3 1884400 1986937 1859089.8 2801227.2 2274203.7 2882713.4 2102973 2178697.5 2883136.3 3279690.1 2180546.5 2129500.1 3478072.6 2149471.7 2259900.5 2465613.9 2384308.5 2098962.6 2105582.6 2014555.1 1315495.8 2233098.3 2127654.2 1994241.3 2015121.6 2064922 2035308.5 2529940.4 2383788.5 2014783.6 1585532.2 1155024.1 1628538.5 1821945.7 1753379.7 1813463.2 1695695.8 2144510.9 2358941.2 2317634 2765043.6 1622354.4 2018046.4 1986106.7 1919115.2 2152346.7 1943918 1672996.2 2146212.3 1934531.4 2330365 2331062.8 1935714.4 2689534.3 1951604.3 1883791.7 3849405.8 2013783.1 2244890 2354344.7 2101664.1 2364748.4 1915418 3230039.8 2115171.1 2715336 1893485.4 2005499 1811477.3 1607893.3 1780532.5 1803475.7 1855590.6 2136993.2 1987846.9 2280951.1 1762927.4 1967184.4 1851509.5 1882811.3 1845866.7 2035096.2 1806759 1988888.3 2172719.5 2218585.2 1940436.7 1955710.1 2018781.1 2258587.2 1615021.2 1785409.7 2270936.1 2474671 1925318.3 2386966.1 1807837.3 2534580.6 2992079.7 2419413.3 2571285.4 1850195 3617920.1 2108282.6 2030786.2 2265439.1 3834687.4 1910154.5 2112598.2 1712053.8 2124813.9 2002055.6 1849852.5 388.2967_293.4 C02970 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate M-2H Unique NA 388.2967 293.4 4 388.3334_291 2555990.8 3350840.2 4586871.3 5184045.3 3524568.3 3107423 5776637 4449560.9 3085649.9 4231154.6 2930480.1 1711850.6 3138711.1 2191243.3 2357188.6 3954311.1 4463509.9 4126093.9 3179362.6 3770538.2 2585723.4 2252224.6 1035130.3 3994112.6 2786353.9 3936836.9 3295374.1 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3282365.5 0 1081154.3 801587.1 2364311.6 0 0 6350665.6 7144924.5 1931329.3 2441795.7 2719213.5 2764741.1 3441868.6 1870444.6 2209482.3 2880195.1 2225655.4 1955850.1 3327597.9 1706110.8 0 2623378.4 2058705.9 2047110.7 1275657.9 2597075 1058967 2344690.4 848382.2 1479944.4 5028027.8 3795032.1 2002682.2 1417110.9 2590453 3528800.3 1977639.3 1196234.3 1510248.3 0 1336992.3 1580783.4 0 1176075.8 953051.5 3697377.3 809151.6 616485.3 2465975.3 2093150.5 1293720.7 0 723269.9 0 1364065.7 388.9093_26.6 - - - - - 388.9093 26.6 4 388.9222_25 6967686.5 0 0 1895101.6 5433041.4 5518578.1 4379791.9 4629159.1 4566401.5 4207540.6 4021607.3 6474152.5 4435093.7 4537480.1 3809819.5 4866257.8 6333233.8 4320197.5 4554632.5 5023055.4 5389568.5 5436908 5250147.9 5146500.8 6594733.9 2698895.5 0 3732780.1 7451347.8 4479167.7 4956401 4184331.6 6701950.8 6241917.2 3519848.4 5917512.1 4565308.8 6344830.2 5016168.5 5255904.9 6758867.1 6069254.2 5315330.2 5520525.1 4374528.4 5679251.6 5933750.7 6602527.3 2801349.1 2371929.9 0 0 2151597 2484478.2 4043862.9 4413165.2 5932297.6 5752479.4 4701808.2 4967607.3 5810410.1 2957632.8 5099647.8 4174214.4 5987561.5 5700886.5 5516670.7 4825709.5 5035177 5843884.2 4172361.6 5719105.2 6461054.4 6723703.3 2476097.6 2638425 5696935.8 7080603.5 6052071.5 6536599.3 5339284.4 6265380.3 6524817.2 5828968.3 6033297.2 5825977 5317262.6 4771119.9 4849229.1 4637272 4896088.7 4387949.4 4129928.4 6803840.5 5596817.9 5667769.4 5921853 2581687.2 3162553.3 0 0 3449171.8 3197264.7 6336851.2 7577681.8 6168399.4 6191175.5 5656479.2 6730632.4 5520039.8 5797768.5 4650402.4 5748944 4963879.9 5458694 6064326 5874891.2 4750783.5 4979194.1 5800270.9 4816980.8 5817406.2 5968923.8 3354660.4 5153757.2 5381894 3815248 5699690.1 5161886.6 5356073 5697420.4 5059618.1 5601794.4 5059299.9 5078711.1 4075165.1 5127567.4 2064657.7 6281598.6 5397544.3 5270978.9 5506859.2 5114524.8 6687849.1 4527771.2 4855161.7 2073771.3 2456400.9 0 886697.1 2020197.8 3785151.4 4468590.8 5278826 2713219.8 5336943.8 5750659.7 4711549 4978037.6 6834141.6 4734983 5646428.1 5066950.5 5479765.9 4514499.1 3987738.7 5867705 7240098.4 5706944.1 6786241.7 5531040.2 6466085.8 5803975 2438796.3 3204747.1 4228569.3 5374902.9 5161983.4 5827924.4 6162453 5395097.8 5783574.3 5499980.2 5496245.6 5218006.1 4661227.1 4342292.3 3900032.1 5737528.6 5732216.7 5567867.4 6333698.3 5266032.6 5670659.5 5823999.8 5500557.4 5029415.1 0 0 0 1811809.4 1699237.3 5929966.2 4145054.6 5190638.4 4144937.3 4473286.2 6493376.6 5788222.4 5390503 5155803 5143129.9 6587055.8 5239154.9 6563131.4 5493775 5567862.5 3700758.3 6179436.6 5889810.4 6155408.1 5945918.3 3513461 0 4902222.5 5172693.9 4822325.1 5339783.9 5578820.9 5982585.9 5201820.3 3493909.9 5569880 5474660.3 2083278.4 5570780.2 4823594.2 4869215.1 6741959.3 6041257.1 5037709.1 5448962.4 5878534.7 0 2702029.2 0 7023736.6 388.9222_25 - - - - - 388.9222 25 4 388.9847_24.5 0 0 0 0 3946191.4 4963228.1 0 0 3364165.9 0 0 0 4975272.7 0 1630662.1 0 0 2202327.9 1970159.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1762571.9 0 3984845.7 186754.1 3022206.9 0 3895513.6 2591907.1 0 0 1574769.9 0 0 0 0 3984160.1 0 0 0 8329360.3 4735980.3 5158263.2 0 0 1437276.1 0 0 0 0 1719106.7 0 1682795.6 0 0 1634937.7 0 2732516.2 3693777.3 1366677.6 0 0 0 6301683.2 7659940.9 1432931.1 0 0 876842.7 0 0 0 0 0 1587375 0 0 0 0 0 804941.3 341261.6 0 0 0 0 0 4890172.6 5898142.8 5459281.6 6273496 4261057 1046670.2 0 0 2905394.7 1911159.5 0 0 0 0 3312724.5 0 0 0 3245769.5 1602679.2 0 0 4962051.9 1864474.8 1590053.4 7027852.1 0 0 2058430 1042748 0 909716.9 0 0 2008218.4 1308143 0 779620.1 3128942 0 0 1036190 1559239.5 704242.9 0 672044.8 1640723.7 0 6233601.5 7227135.1 8885157.6 2545721.8 0 0 1578355.9 0 0 0 1289261.9 2313598.7 0 2134457.3 961058.5 2168839.3 1057631.9 0 0 0 0 0 0 0 0 3556143.7 0 9731462.6 0 0 0 1687033.9 0 1283568.4 0 2497115.7 0 0 1539560.9 0 0 0 4150107.1 2172672.3 0 0 2051636.1 2700360.7 1829990.2 0 5518037.9 6852732.3 7048021.9 4510012.6 7034542 7050948.6 578818.9 3093764.3 0 476468 0 0 0 0 0 1340525.8 0 0 0 0 0 0 0 0 0 0 6605768.1 7003911.7 1049882 1300035.1 2886195.2 2171891.8 0 0 3960979.2 0 0 0 0 1769366.1 0 0 0 0 0 1228653.3 0 3251289.1 485381 0 0 388.9847_24.5 - - - - - 388.9847 24.5 4 388.9941_31.6 0 10717543.6 9410022.8 9643409.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10017732.6 10333494.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9455432.8 12499220.6 13769271.5 15467805.2 10121143 11124742.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9859536 13018066.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14526231.3 8728488.2 13430063.2 13332320.5 14009871.6 10910928.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12274365.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9092433.5 7063911.3 12635140.1 13017497.1 11153108.6 5974397.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11519062 7903878.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14377639.5 14522746.6 13544159.7 9926665.7 10020994.8 7463731.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12811410.9 10452567.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10755008 11765897.3 16846740.4 0 388.9941_31.6 C18729 Fentin hydroxide;Fentin M+Na-2H Unique InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M 388.9941 31.6 4 389.0009_235.6 0 0 0 0 817557.5 0 709690.8 0 0 0 0 0 0 0 640001.9 620981 0 0 0 0 0 0 0 0 0 0 0 0 239375 0 0 0 1047358.1 0 1019006.1 625182.8 0 664163.8 645999.9 0 0 0 0 0 0 0 0 345626.8 0 0 0 0 0 0 0 523899.6 0 0 0 0 0 0 738329 0 0 0 1053822.8 744308 0 0 0 0 526670.9 0 0 0 665938.1 519012.1 0 0 0 0 0 654084 645132 738904.8 510761.8 558488.5 0 348503.8 855882.7 0 553092.1 0 0 0 0 0 0 0 0 0 0 454207.7 0 484317.4 0 486170.9 0 0 0 0 0 0 0 627071.9 0 0 0 0 607746.2 0 0 0 0 0 0 350947 0 0 0 0 3004363.3 0 424373.5 496844.4 0 701240.4 0 0 0 0 464571.8 498865.9 0 0 0 0 0 0 0 0 513636.9 0 0 769939.4 0 1141402.8 0 0 159521.1 0 0 0 0 0 0 0 0 1230303.6 1123713.4 404147 0 0 0 0 0 0 0 0 0 0 519237.7 0 0 0 0 0 588466.8 0 638109.3 505534.4 0 0 0 348957.5 0 0 0 0 0 0 0 1574768.4 0 478257.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344492.9 0 0 0 0 0 0 0 0 0 0 0 0 389.0009_235.6 C01103 Orotidine 5-phosphate;Orotidylic acid M+Na-2H Unique InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N 389.0009 235.6 4 389.0328_278.9 1939611.7 2816312.9 0 2518552.1 2896533.3 2140856.6 2917791.3 3383735.4 3338657.2 3271616 2532092.2 3976434.2 3841189.7 3338640.7 4097840.4 4349394.2 3818402 3812227.7 4115770.9 2961109.4 3649295.1 2790423.6 3639635.4 3909668.7 2611407.5 3449085 3292237.7 4175244 4350883.9 3492424.2 4813220.3 3628235.9 3696852.2 3029458.2 4934186.4 4453180.1 3824420.7 2859745.5 3724386.6 3054162.3 3631218.4 3426172.2 3879550.9 3129723.6 3318280.8 4346121.5 4569448.4 2142750.1 3835946.6 3748496.7 3796570.6 3003678.2 2584890.5 2709547.1 3990748.9 3619402.2 3880565.1 4199027.2 3922562.9 3186478.9 3642640 4089925.8 3731283.6 4040505.7 3645778.6 4131595.4 3846806.3 3894181 3502049.4 1339370.2 4119903 3885252.5 3740160.7 3630409.7 2947119 3105561.6 3758680.2 3983134.5 3563373.1 3943248 4977236.7 3404097.4 4429672.3 3557313.5 3314900.6 3257955.9 3526067.5 3234800.9 3965018.5 3587376 4762138.5 4215088.6 1871027.1 3799593.3 3567125.9 3256907 3765918.4 2535541.4 2504262.2 2553565.6 2553787.1 1646314 2511227.9 3881962.2 3444128.5 3353141.8 4194848 3599599.1 3430754.5 3690784.9 4060844.1 4143129.7 2575244 3977615.2 2813686.9 3598217.8 2170660.6 4138100.5 3833087.2 3676013.4 4683514.2 3893937.8 3750747.7 2581130.1 3779601 3413681 3513763.6 3782606.4 4225307.7 3772292.6 3695944.8 3469745.3 3434678.5 2375582.9 4203442.2 5003828.2 4024837.1 0 3563081.8 3375407.7 3705779.6 3301728 3784600.9 4087130.8 3712998.2 3228614.5 2430948.9 0 2944108.7 2848199.3 2275737.7 2428828.1 3906588 3841342 4711371.4 3767052.8 3872243.7 3837299.7 3709141 3648540.3 3851652.8 2724365.5 2841436.4 3777525.6 3845720.1 4356481.1 3904145.7 4110388.6 3846722.6 3886118.8 3490215.3 3656292.5 3919942 0 2894012.9 3861580.9 2783948.7 4155409.5 3722537.8 3627933.2 3931292.2 3710215.5 3858277.5 2869246.3 1788957 4243644.5 4981400.9 3851410.7 3681293.4 3597819.4 4202321.6 3117215.3 2648146.1 1636729.5 4285624.6 3865919.5 2977253.1 2971482.1 2913335.8 0 0 0 3473996 4055179.1 3537544.6 3324416.5 3524167.9 4307761.5 3435970.4 4471082.7 3883885.3 3748771.6 3792412.1 2363743.2 4190115.7 3416436.7 3184793.9 3669376.7 3786153.7 3888194.8 3847949.1 3154169 2136887 2505391.3 4234986 3447583.2 3738553.7 3464365.9 3771649.1 3404758.8 3743555.5 2342536.6 3676118 3337574.9 0 3253921.7 4990831.6 3845778.2 3308741.8 3601165.4 4303284.3 2035556.7 3892774.9 2569642.1 2507398.9 3270265.2 4237807.7 389.0328_278.9 - - - - - 389.0328 278.9 4 389.0509_35.8 0 584214615.7 440843711.4 440496746.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550400799 565714811.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248859619.6 245203727.4 778860950.5 925023084.4 814756522.7 756321004.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641231612.3 612361786.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387489779.3 317386528.8 743643249.8 843281584 452741376.7 468104138.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410139066.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455007461.3 452723719.7 1055349750 590796094 484028691.6 252233048.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593165443.7 289217304.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374245014.5 342019601.4 843989262.1 836934756.6 500049778.4 498764944.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715934966.9 702206263.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253766588.6 242822092.5 329932729.7 0 389.0509_35.8 - - - - - 389.0509 35.8 4 389.0602_35.8 0 178597148.4 185137696 184817777.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215356457.2 247025480.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91944203 97265301.2 297255378.6 334236754.7 386088411.8 353541117.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282758462.3 289309340.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174990404.1 167035207.5 277500938.2 362553350.8 213310987.5 210891768.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156047668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163019701.9 182484707.6 386893788.7 227704697.6 202178910 112768258.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222980201.6 123873535.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155039600.3 150686970.9 317286884.1 290687680.1 224933411 219821542.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291590636.6 311861763.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93637448.4 94365025.7 107964496.7 0 389.0602_35.8 C20684 O-Carbamoyladenylate M-H Unique NA 389.0602 35.8 2 389.0736_279.9 0 0 0 0 0 3756931.9 0 0 0 0 1087308.1 0 0 950244.4 1999701.8 0 0 4591878 0 0 0 3677263.1 0 0 5062003.6 0 0 0 0 0 0 0 0 3486709.3 0 0 0 3595340.4 3754718.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2949131.6 2922252.1 0 0 0 0 0 0 0 5562282.7 4131834.8 0 0 0 2461104.1 0 0 0 0 0 0 0 0 1380965 0 0 0 0 0 0 4721668.5 0 0 0 4266488.4 1686803.6 0 4019967.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215507.6 0 0 0 0 0 0 0 0 0 0 3784527.5 0 0 0 0 4780243 0 0 0 0 1751003.7 2770780.7 0 0 0 0 3656479 4072276.1 0 5126993.2 3917433.6 0 0 0 0 0 0 2077439.7 4654798.6 0 4420923.6 1505281 0 2888765.8 0 9343.2 0 1960453.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3937555.4 0 0 4806065.5 0 0 0 0 0 4238279.6 0 0 0 3515861.3 4146922.1 4106462.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4495685.7 0 2576209.7 0 2570277.8 2365688.8 0 0 1109660.5 0 0 0 0 4962647 0 0 0 0 0 389.0736_279.9 C14388;C19864 Permethrin;trans-Permethrin M-H;M-H Multiple InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N;NA 389.0736 279.9 3;3 389.0763_195.9 907662 0 0 0 1766622.4 1725570.5 1620692 1521321.3 1575936.4 1649160.4 1388272.6 1648607.9 1526089.6 1467928.7 1522527.1 1590335.3 1505764 1555913.4 1423839.2 1595229.8 1491283.6 1380316.5 1578238.7 1568869.1 1474306.7 0 0 1483195.8 1359306.3 1543776.6 1669703.3 1484639.5 1730457.9 1784358.6 1687967 1695044.9 1595292.3 1491131.8 1712573.3 1673114.4 1925729.6 1859876.3 1900020.4 2027673.5 1855247.1 1977997.2 2054407 1928023.3 0 0 0 0 0 0 1611425.4 1241618.6 1526782.1 1614934.3 1331350.6 1539755 1488363.5 1414721.4 1386020.9 1558351.9 1414507.6 1590896 1628584.1 1854478.8 1699374.8 0 1568135.5 1585326.4 1840005.3 1583704.6 0 0 2028193.9 1628249.1 1531309 1767244 1421189.7 1572577.7 1583266.1 2000848.8 1828200.4 1276576.5 1817469.2 1784431.6 1860106.3 2005963.9 1363779.9 1811278 1680009.8 1870718.8 1709466.8 1873047.7 1708449 0 1745399.1 0 0 0 1457356.4 1618662.5 1388696.1 1505887.9 1579530 1640718.1 1647887 1514973.3 1733723.7 1538436.8 1674089.5 1635301.9 1483075.2 1625409.1 1495843.2 1705309.8 1570683.2 1671339.1 1677594.9 1546450.2 1675478.9 0 1752330.7 1613601.1 2004915.4 1649173.2 1735850.6 1720985.4 1701849.3 1666035.7 1712142.3 1473475.5 1757646.3 1517084.6 1529303.2 2378027.3 1786075.1 1419311.7 1532546.7 1767148 1728157.8 1779548.7 1490859 1557453.1 0 0 0 1729346.5 1437845.5 1824138.5 1756822.2 1524892.1 1418064 1395429.8 1646164.1 1402105.8 1561740.4 1590772.5 1674425.3 1605245.7 1624230 1733514.5 1223108.5 1543500.8 1641457.4 1559246.2 1635344.1 1954817.1 1564230.7 1729583.1 1694169 1425726.2 1924952.7 1700998.8 1873183.9 1647977.6 1737943.5 1750743.7 1444444.9 1713792.5 1933215.8 0 0 1924413.8 1332825.4 1758135.3 1936619.3 1786170.6 2020932.8 1512661.1 1935609.3 1712152.1 1491862.6 1705027 1198654 2119418.6 0 0 0 0 1645258.9 1675617.8 1612271.1 1685817.8 1693388.4 1484246 1470573.8 1432439.2 1545183.6 1253818.6 0 1539829.3 1253218.7 1569131.5 1575248.5 1606641.3 1665880.7 1674807.7 1593561.9 1513941.2 0 0 1710696.3 1650818.1 1427754.9 1602300 1774019 1692761.5 1822325.9 1653148.1 1716332.9 1986060.5 2443639.4 2021635.7 1621701.1 1604431.8 1546940.5 1997255.9 1490221.7 1784548.6 1801092.1 1816681.5 1781469 1618989.2 2031079.7 389.0763_195.9 C01314;C16517 (S)-N-3-(34-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl-(S)-alanine;Indolylmethyl-desulfoglucosinolate M+Na-2H;M+Na-2H Multiple NA;NA 389.0763 195.9 4;4 389.125_20.3 11480002.4 4030732.3 4307437.4 4314208 8269306.2 4105935.7 4495577.6 3468781.8 3628036 3967485.4 3430818 4460681.4 4887869 3698912.8 3952224.9 3902716 4166576.9 3882746.4 3368735.5 4818084.9 4651634.1 4048810.7 3933755.8 4631411.2 4515938 5281328.6 3247163 4144531.8 5264248.9 4009090.4 3985105.3 4155474.3 3658036.2 3861348.9 4755987.5 3368409.8 3827548.6 3948989.2 3105631 4619497 5209655 3308845.2 4480514.8 5868441.8 6841190.2 6205524 8467513.2 7656809.2 3120655.6 2790996.2 8944649.8 6294857.5 3276635.7 3144410.8 4375426 4643539.1 4443506.4 5120149 5442493.9 4084950 5432544.7 4220401.4 6151967 3510472 4630867.9 6532144.1 6178160.1 5892695 8837253.9 6059443.4 3898186.7 2437736.5 5547840.4 4324800.8 3377880.9 3649813.1 5618193.1 7356133.4 7577322.6 6521776.4 6136697.8 8971182.6 8492284.4 5590264.7 4046303.4 4549559.1 5012929 3971172.2 4495136 3071794.6 4130424 3265344.4 3606622.7 3183356.4 4656325.2 3620621.7 5355286.4 1452083.1 2236487.3 4076382.6 5937212.9 4290266.3 2992181.9 2421238.3 6478658.8 1501277.1 6357157.3 6132895 5485191 6822764.7 6108740.2 6507555.7 5929366.8 5933107.3 6582658.2 3691440.4 4851132.5 4294529 4092401.7 4306039.5 3857183.4 4757773.7 3629390.7 2550161.2 4567414.8 5056651.9 5667980.9 4772190.4 3643702.9 4974344.3 3385752.4 4197213.8 4959941.3 5007689.6 4609199.3 1489172.4 2242558.3 5535754 3133699.5 6364930.1 4906942.8 0 5006231.9 3282310.6 5338565.8 5239436.3 4864929.3 5708179.4 8424298.6 5675982.4 3994396.1 2792008.4 2098005.5 2533154 7236365.8 698148.8 2681809.7 3226750.5 4341273.8 5852106.2 4816967.4 6321737.7 4566555.7 3502325.8 3257141 9324005.4 4010335.3 5200038.6 2500628.3 5260878.4 5966121.8 4322853.8 3516440.8 4188744.8 4704922.8 5837197.4 6971386.5 4167023.2 3940447.5 6759796.3 5170806.5 5410621.5 3315238.1 5117452.4 4879179 3791069.9 4286338.1 4875913.3 7310641.7 6513942.8 4996291.6 5846921.9 6986054.6 4285971.3 3644602.9 3400024.8 3468452.3 5252898.4 5459219.9 5082294.2 4139703.3 3297164.3 6389642.8 2976784.2 5113009.1 2620075.8 5414636.6 5602664.3 4801858.4 6492918.6 6857066.5 7655053.4 3590431 5013022.5 6760411.5 6061781 5282146.6 4325012.5 5739387.1 4534423.1 5870824.3 6015973.4 4350538.4 4259932.5 4897165.8 5826454.5 4307873.3 5039697.7 4138575 5560122.9 4516824.7 3790879.7 3066055.8 3935519.7 2755184.4 4773022.8 3405306.1 3874017.7 3483549.2 4627385.2 4035869.9 2695441.6 3743376.3 2321155.2 1941536.4 3814588.5 11612255 389.125_20.3 C07780;C07783;C10275;C10823 Chlorpheniramine maleate;Dexchlorpheniramine maleate;d-Chlorpheniramine maleate;Piceid;Polydatin;345-Trihydroxystilbene-3-beta-monoglucoside;Populin M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=HSTZMXCBWJGKHG-WMHONMIKNA-N;NA 389.125 20.3 3;3;3;3 389.1496_248.9 17561813.4 18450756.8 16553505.3 13100095.6 16931748.6 19130164.7 13853575.7 15512335.6 11230112 14292643.6 11356501.1 17092853.1 16692688.4 10062218.4 20194135.3 16630535.2 15660201.5 14261122.5 18475657.1 17777209.3 17619768 18799649.9 14507120.6 18194562.1 22744223.6 15301139.8 15116961.7 12761979.2 22345175.1 17892471.4 21194824.1 17243065.3 15432488 16343279.2 30496576.6 17802783.6 20941061.5 19542288.5 18163514.2 15901617.9 18543958.7 16172807.8 19022872.1 13696892.5 18445300.1 21887995.7 10301157 17005748.8 15735751.5 14515587 17036979.6 16899318.7 15237425.3 14750438.3 21264465.7 20328051.3 22005944.5 19778031.1 11929070 19175170.9 19064168.4 21574414.7 18937227.8 18592786.4 13526943.7 22033877.4 15105315.4 18069874.2 17339454.5 18871139.2 19998217.4 15311694.7 18714433.7 11553125.7 14908622.1 13276875 17670495.5 21224326.8 19970295.9 19470174.5 22479560.2 16332985.2 20020025.7 16830421.2 12152630.5 11892596.5 12935723.7 12756019.5 22153664.6 13798571.6 18915493 18559315 17490388.4 14975367.9 18558395.1 16380578.7 19474620.4 9257290.4 13540332.4 9823272.2 12943233.8 10140113.7 12179323.2 18922545 9666826.6 16898740.9 16335572.1 17067762.7 17403947.2 19237582.7 19067892.5 17208209.9 16699624.1 17508187.8 16955968.4 13691475.4 17978178.4 18202221.7 18830805.3 16938410.4 20568068.9 15471770.8 15832848.3 15535797.4 15425672.5 16467616.5 22877631.6 17790579.6 19213833 16149843.2 16572030.7 12800607.5 14939252.6 16200287 12737894.1 28214921.9 18702031.3 5457107.1 16615936.3 16379965 18245110.3 16927086 22090868.1 19682891.6 22955163.5 17813765.1 16176871.4 17501947.7 15952422.7 12456166.7 11279704.3 13010067.2 22761860.8 21932430.3 30816809.7 20137351.9 19589521.1 18320886.4 19494573.2 19032614.1 17688582.1 19193265.3 15956805.2 19230062.4 20873367.8 24139124.2 18730810.2 18464987 19388368.7 17233850 14141151.9 15174731.5 18512242.9 10698368.7 12954158.9 15073665.9 13641053.7 17500050.7 13671392.1 15986674.3 16956441.8 15853815.9 16396737.9 17828018.5 15733885 18370280.9 19802844.3 18235324 14504419.1 16263182.9 15435063.2 19853959 15105583.6 13814711.6 16074514.1 15683432.2 15379023.9 15391945.7 9981164.7 16999754.8 8352169.7 14729218.3 18235818.5 16419556.1 19657472 15983291.7 13998961.1 18374853.8 19133495.1 19828953.2 22879506.8 19189467.9 19214521.9 19051072.7 15857415.4 19431077.7 14926899.2 17773111.9 20304359 18951194.3 15725731.7 15450990.2 13685783.6 10546969 17259736.3 16930170.8 16982780.7 18129973.2 18278917.1 17319844.9 17040531.6 18497072 18136869.3 14358516.8 6934778.1 16076238.5 23169306.5 18658153.2 17255577.7 18093274.6 20603528.2 18380651.3 17503043.7 10175724.6 7911438.5 15294144.1 18844717.6 389.1496_248.9 C03309;C06842;C09045;C09046;C09227;C11677;C11678;C17593;C17594;C17595;C17596;C17597;C17598 Strictosidine aglycone;Beclomethasone;Baloxine;Bleekerine;Mitraphylline;Horhammericine;Dialdehyde;Uncarine A;Uncarine B;Formosamine;Uncarine C;Uncarine D;Speciophylline;Uncarine E;Uncarine F M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 389.1496 248.9 4;4;4;4;4;4;4;4;4;4;4;4;4 389.1924_233.9 8875435.3 329283.1 0 49329.3 1460784.6 0 0 0 0 0 2951849.2 644609.6 1333865.5 0 806278 0 1089036 1259438.3 742866.1 1029180.1 0 9573827 0 1568486 0 162798.7 0 4763538.5 1415870.2 680217.2 1489729.8 6742514.2 1423680.5 0 0 2598512.2 2533873.4 0 0 2776826.7 107610.5 985209.6 2330158.2 0 4243425.4 0 1459496.4 0 187496.2 909928.6 413471 374923.9 1872624.8 1231511.4 1616703.9 3036553.3 1655904.3 1935404.7 0 1993430.1 0 0 0 486331 0 0 600798.6 1465560.7 4848276.1 2748663.7 0 1601282.9 716355.4 4814082.4 1545154.3 251849.9 7726094.2 996800.3 1891245.7 0 0 1594351.1 1735126 871981.9 1270315.2 382025.9 1567175.2 6390159.7 1498148.5 1721342.7 0 0 11685681.6 0 1323820.2 1154429.5 1645734.4 666841.8 0 192818 340337.4 749705.3 572198.3 684711.1 0 0 3150605.7 1038916.9 2699831.7 1751034 635607.2 0 9199568.5 1157415.7 2370859.2 0 0 1561672.2 2559265.9 1681431.8 0 1286324.3 1324381.4 440303.8 4728781.1 0 1594761.4 4933322.6 3498710.6 0 75217.9 986465.3 2472247.7 0 0 0 10193300 0 1372043.7 0 847616.9 1259101.1 0 0 837177 1172439.2 0 327050.8 74635.9 0 0 0 1059113.1 0 0 852864.4 1247586 1038031.7 1084817.4 0 0 0 0 0 6667914.4 0 1148655 1160269.1 0 0 1702621 0 0 0 0 0 5509069.2 651261.4 0 0 810492.7 0 0 8650873.6 0 0 0 0 0 872406.2 0 0 0 0 0 0 418720 0 404415.7 49010.1 0 0 0 0 0 0 3848219.8 0 1043123.1 1763361 1841144.9 639060.7 0 0 1271367.8 1182847 5201048.5 0 0 0 0 1477776.9 392716.5 107078.7 0 0 0 0 4249662.3 0 0 0 0 0 0 0 0 0 5968212.7 1033532.4 0 0 0 0 0 0 0 389.1924_233.9 C19581 alpha-3-(Nitrosoamino)propyl-3-pyridinemethanol 2M-H Unique NA 389.1924 233.9 4 389.1946_60.2 0 3480792.8 210975.7 612181 0 0 0 0 418441 802970.9 5518899 160499.8 189846.2 0 343013.6 0 197471.6 233242.7 0 139361.7 331146.3 0 0 631862.4 0 282848.3 404000.1 0 357094.1 4963648.2 327859.8 0 110273.4 233765.3 0 593409.8 912934.6 0 0 435317.4 367943 0 290073.3 0 977200 0 0 0 360903.1 553914.6 4590913.9 3025686.2 4863387 5294387.8 99758 0 51843.4 344085.5 0 186751.9 0 0 0 61191.2 0 0 904797.7 75056 149184.1 0 0 132291.5 38621.9 136022.2 3188837.9 3677597.2 157687.6 62633.7 67453.2 0 348179.4 38353.3 176822 92145.9 68406.7 79434.3 89205 108643.8 0 0 0 266082.1 0 0 0 0 0 4200875.8 286699 3979195.7 2213671.1 2731361.2 2544549.5 0 153358.2 175638.8 0 0 0 0 0 49310.2 0 0 798484 0 0 880517.4 463100.8 0 0 447218.8 174851.8 2917488.7 612721.1 0 0 0 485801.6 0 21807.3 411991 21171 208709.9 0 157239 0 0 0 0 0 118234.1 70440.6 0 0 0 2208852.5 913528.4 7732436.1 0 659200.6 0 0 0 0 0 0 0 272159.4 833420.5 0 477508.4 0 0 212418.5 1427049.2 0 0 1226525 0 0 0 0 1517533.2 347064.5 398217.2 0 367328.7 0 0 0 0 0 0 0 0 280958.8 0 0 346775.3 0 0 0 514750.3 479161.9 0 1138024.5 1293464.6 5502824.1 4224068.7 856723.4 1236450.9 0 0 0 81026.7 264919.8 0 646466 0 136778.2 87665.7 0 0 0 0 147854.8 0 0 0 152857.8 0 5477084.4 4129866.8 0 117242.5 0 0 0 0 0 0 0 0 0 0 0 1205541.3 0 0 50189.2 0 0 192706.2 15688.3 815632 0 389.1946_60.2 C19581 alpha-3-(Nitrosoamino)propyl-3-pyridinemethanol 2M-H Unique NA 389.1946 60.2 4 389.1968_180.8 714465 3315563 11471490.4 8424797.1 0 0 0 0 2509651.4 0 2211819.9 0 0 0 0 0 0 0 0 0 0 0 0 692383.1 0 9227270.6 11831388.5 0 0 3107148.4 0 0 673743.5 0 0 821019.2 0 0 0 522863.9 3486773 0 0 0 924846.8 0 0 0 8079164.5 7849281.3 3664548.1 487157.1 3272913.8 2600693.9 0 0 20518278.1 21634518.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2590749.3 3656845 0 0 0 0 19494630.4 0 0 0 7503136.5 0 7203123.1 0 0 0 0 19983531.6 0 0 0 0 0 2307133.4 2211020.2 44633.6 1721750.4 3328428.1 3336102.8 0 27659216.3 28268245 725129.2 0 0 0 0 5505427.4 0 0 962527.6 0 0 1077858.6 867262.9 0 0 1050825.9 0 3801068.6 855751.2 0 0 0 1033819.5 0 765719.2 0 0 6486415.3 0 0 0 0 0 0 0 0 0 0 0 0 3983655.7 3323122.4 1642116.3 1192061.5 4841289.3 6057997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3330798.3 4175780.5 0 0 0 0 0 0 0 0 0 0 0 20620705.6 0 0 0 0 0 0 0 16954422.9 0 4704369.3 4926033.7 915287.9 1803001.4 4104801.5 4736036.6 1552614.7 0 0 985590.5 780934.8 0 463229 0 519988.2 568762.8 0 0 0 0 0 0 0 0 0 597410.8 4211499.5 4635139.5 0 0 1199916.2 0 0 0 0 0 0 0 26655238.9 0 0 809588.3 790748.5 0 26093611.8 0 2800581.6 4698517 4623783.1 2253055.6 0 389.1968_180.8 C08771;C09491;C10690;C17051;C20197 Neoquassin;Laserolide;Megaphone;Picrasin D;Prostratin M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA 389.1968 180.8 2;2;2;2;2 389.2328_197.3 0 5547711.6 0 2877497 0 0 0 0 0 0 1369384.4 0 0 0 0 0 0 0 0 0 0 0 0 2547423.1 0 3019984.8 0 0 0 1406495.4 0 0 1439822.2 0 0 1676069.8 1447418.7 0 0 0 0 0 0 0 0 0 0 0 2706416.8 2706758.3 5995858.2 3500774.4 3195153.9 2869676.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1030415.5 0 0 0 5001863 2731074.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56469.7 0 0 0 0 0 2860233 0 4036650.2 4853009.1 3448841.4 3423670.4 0 0 0 0 0 0 0 0 0 0 0 318366.3 0 0 1664636.9 0 0 0 1692740.2 0 3036325.9 0 0 0 0 639190.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3635675.3 3294297.5 3277982 3520496.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631851 0 0 0 2393564.1 0 0 0 0 3302572.9 1614390.4 1956491.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2956742.8 4559713.4 3028256.5 3898312.9 2301793 2148472.2 0 0 0 0 0 0 0 1442049.8 0 0 0 0 0 0 0 0 0 0 0 0 2778820.6 3120221.1 0 0 5183457.4 0 0 0 0 0 0 0 0 0 0 0 1720024.7 0 0 0 0 3627805 2529400.8 3050472.9 0 389.2328_197.3 C13963;C15404 Mevastatin;Compactin;ML-236B;3beta17-Dihydroxy-5alpha-pregnane-1120-dione 3-acetate M-H;M-H Multiple NA;NA 389.2328 197.3 3;3 389.2458_237 8124937 0 0 0 0 0 2461808.1 0 0 0 0 679945.3 0 1968349.7 1941741.7 0 0 391004.5 0 0 0 0 1953436.8 1469774.3 0 0 0 0 0 0 0 5542520.8 0 7506481.9 3818442 2584161.5 1621122 3298302.7 960026.7 3116632.1 3972067.3 1503163.8 3776926.5 2987758.8 0 2689689.4 1355322.2 207213.9 3472211.2 1993942.4 0 0 1853392.6 2122774.8 3443975.6 0 0 0 3875521.4 0 1234783.9 0 0 8207013.5 377148.2 6851404.6 321416.3 0 2042108.3 496475 2833218.9 3599423.5 672514.5 0 2057237.3 4689324.9 233671.4 4948246.8 4914882.9 7805974.9 6051395.7 7307839.5 2135418.5 1907086.2 0 0 0 376641.1 725731 1981754.8 2055641.9 712288.3 0 0 5198299.3 5963270.1 7372232.6 1619159.8 0 0 0 2046168.5 1646270.1 890729.6 4711614.9 4853578 1502839 2250225.3 1563741.1 3383606 1303813.8 912447 1522607.9 931010 1868814.8 0 5104257.4 2417229.8 2540818.7 2834794.5 1528718.8 0 1045617.3 1443564.2 0 18902478 2886348.9 0 1044260 2079474.7 2278471 1502887.2 0 0 3489144.6 3751502.5 0 0 0 6577752.6 0 0 1404255.7 0 1118463.8 10686114.5 1435866.7 1251708.5 0 0 0 5904960.7 5560020.3 0 0 0 0 2701056.2 0 1995296.8 0 166447.4 0 967641 1658260.1 6303228.2 154958.4 2655636 4187429.8 14734207 0 248575.1 0 0 0 0 0 2731572.3 1096892.1 3168984.9 1624735.3 1970316.5 5094354.7 0 2545372.6 6800643.1 2147524.7 0 347951 0 0 6508277.8 4827815.8 0 1765904.6 0 0 3150926.7 0 0 394419.9 0 0 0 1599093.4 0 2918623.7 2870675.1 0 0 5480293.9 4016437.4 340133.9 0 5468460.5 0 0 0 285720.3 161532.2 0 2286698.1 3135216.1 789743.1 0 5355171.4 1835642.3 4356988.2 0 11066710 1731917.2 9291819.8 2952359.2 0 0 50593.6 0 4693742.8 912648.9 752519.1 105362.1 0 40663.2 0 0 0 5317090.1 389.2458_237 - - - - - 389.2458 237 4 389.2539_207.7 1895367.6 8108519.6 2208941.4 5399684 3849870.8 6228914.2 3387499.1 2669542.1 5508251.8 6293955.5 3127841.6 3661182.9 3735319.9 4550670.3 6214556.8 2979199.7 4786962 5677683 7479836.6 8766329.2 9203555 3603584.3 3684528.5 4287130.2 5463710.5 5894837.1 6645279.5 5781478.5 5272969.5 4920523.9 6459472.4 1782300.9 7343608.4 2220305.6 7474138.7 5121755.7 7640616.5 6020347 2664176.1 3982361.4 3331022.9 3296328.7 3721175.7 6433463.2 4298135 2590747.9 3482206 3157502.7 5611330.3 6068255.3 5771674 6138228.5 2378726.7 4135195.2 3582028.5 4061358.4 4971571.3 4555562.3 6444658.3 1779298.8 3436664.3 5555119.9 3629842.7 3134154.5 1834417.1 6598309.3 3478936.1 4063411.7 2049746.4 3888335.7 5256576.1 6149884.9 3626893.9 3005786.6 6418596 5324910.4 2251044.6 5602823.8 8024938.7 7003238.5 6327586.3 5300296.3 6856238.3 3250008.6 2960380.1 4369384.9 4360488.1 2175482.6 5102415 8701063.1 4679524.7 6482686.7 8608462.8 3922932.5 5703032.5 5594390.6 8509560.7 5134001.1 6758488 5486469.2 4510689.1 3986414 4453475.1 5252936.8 9351525.4 4996103.5 3834732.8 4286952 5078158.3 6201111.4 4061212.9 3769993.4 4583331.9 4256709.1 4899697.8 3300913 4950690.6 4411724.4 4382816.9 4563952.2 4690829.2 3961629.9 4473206.4 4514142.3 4912470 14243110.2 4049063.9 4432902.3 4516544.4 4834463.9 4294779.7 4426521.5 3095817.5 4464829.2 5210734 6410179.7 5317899.6 3051558.6 3708835.9 4405427.9 4638234.7 4397854.7 3887660.9 3559476.8 5275415 12217442.2 4839889.2 4225491.6 3663561.1 2722184.9 2550645.2 3582545.8 4933149.9 5503130.3 15089648.5 5344000.1 3684424.5 4089091.5 5175607.2 4878821.8 4393191.6 5874542.7 4121937.4 5822838.7 3697165.3 3635236.8 4587859.4 6357116.8 4613675.1 4706111 4587243.2 4750119 7540813 3693033.5 5846845.7 4082049.5 4612221.1 3062849.1 2802957.4 7700769.4 4245256.2 6728290.9 4867360 2674948.1 4516894.2 4038595.4 3260749.1 5767686 2957940.1 4070829.7 5981728.8 5835228.4 6067494.3 4432260.5 5861335.3 4840746.1 6746797.9 4822905.2 2647396.5 4576445.2 3272278.3 3142522.3 5581550.6 5986169.8 3249334.1 5736816.8 6806444.9 4929148.2 4423992.3 7785194.3 6291902.8 975181.1 5164487.5 5973396.4 6741317.3 2556602.5 5565081.8 5078889.3 5157455.6 4457910.5 8039703.1 5239442.5 4754574.9 4909012 3521350.3 926691.3 3147368.1 2590262.4 6414893.1 5322723.7 3425300.7 6817072.9 6585834 4923435 1462346.9 4513994.4 5344909.7 7658630.1 6776649.1 3879477.3 6490117.6 5952345.6 3563826.3 2675335.7 3887974.8 7344101.6 3151913.8 389.2539_207.7 - - - - - 389.2539 207.7 4 389.2693_198.1 711256 0 0 0 0 0 0 0 0 0 668685 0 0 0 0 0 0 1584347.2 0 0 0 0 3459715.6 0 0 0 0 0 0 0 0 0 0 0 988384.8 0 877885.8 0 0 0 291247.1 0 0 0 0 0 316679 0 0 0 639477.1 425698.9 0 0 0 0 0 0 0 988415.2 0 0 0 0 0 0 1326452 0 3366359.6 0 352953.7 0 0 0 243378.6 0 0 0 0 0 0 0 0 0 0 1074051.9 0 0 740871.3 2377076 0 0 485908.2 0 0 0 3612677.8 426899.1 0 327541.9 1931175.9 0 0 295699.2 0 0 2819287.1 0 0 0 0 303811.2 0 0 0 0 0 255891.4 0 805487.7 0 0 0 0 0 0 0 0 0 0 549970.1 1223626 674217.9 417744.8 0 0 725460.9 0 1709119.9 0 2620349.4 0 0 0 3963116.6 626723.9 0 278086.8 294144 0 0 0 1284021.3 0 1422537.5 0 0 0 0 0 0 202862 0 277771 0 0 498996.4 245350 774141.9 750381.1 0 1312142.5 443527.7 0 0 3655741.2 0 0 1488507.7 1194154.3 0 0 3485875.5 1225214.8 0 0 0 0 0 0 501790.8 415482.9 0 0 0 0 0 0 316002.1 0 839277.3 0 0 0 1405284.2 0 761680 3383.3 924051.9 990780.2 410277.5 0 0 0 3173953 0 1489834.4 0 0 0 0 856295.9 0 0 0 1083226.2 0 400487.2 0 0 0 1628114.9 0 0 0 0 1149223.1 1761291 0 1390663.1 0 0 0 0 0 0 0 389.2693_198.1 C03690;C11637;C14227;C14577;C15375 Bis(2-ethylhexyl)phthalate;Di(2-ethylhexyl)phthalate;Dioctyl phthalate;DEHP;3alpha12alpha-Dihydroxy-5beta-chol-6-enoate;Di-n-octyl phthalate;Bis(n-octyl) phthalate;Dioctyl 12-benzenedicarboxylate;Diisooctyl phthalate;Apocholic acid;3alpha12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 389.2693 198.1 3;3;3;3;3 389.2698_114.4 810817.8 1943718.8 0 1032099.4 1208953.3 742523.9 3476690.4 3324598.1 790698.2 636019.9 2844426.4 2900461.3 2081043.2 0 781557.2 1914698.6 620140.1 2802466.4 2176640 1083576.4 1718920.9 562090.4 2760634.5 5668134.7 0 1084852.8 748458.1 1528134.4 437473.9 2255808.2 929932.8 3046788.4 1499847.9 1992107.3 3354905.5 1494309.9 5298302 0 2416003.9 2613928.2 1007506.9 2957252.9 1184010.7 1002411.8 725797.9 1374631.1 1952905.8 801547.3 606951.1 452095.9 991753.6 970761.9 1030482.8 727125.5 1476330 0 0 0 0 6638645.5 1214398.9 2578474.9 0 1122993.9 1879776.3 1589204.6 3255767.4 860683.8 4909720.3 0 1720169.6 1423074.7 1260151 1597707.2 1166458.2 0 2006605.3 2047898.5 905908.7 1763189.4 563615.8 2218820.6 0 0 1295451.4 2182634.9 899525.8 749680.4 2963640 1010154.3 2893721.6 619666.9 1635614.9 0 838436.8 3313203.8 3805559 683518.6 1261355.7 1108408 1090456 365220.2 261646.3 3365966.8 1600772.1 1545218.8 5508254.7 1014281.9 3201817.9 1697777 1206340.1 1544065.5 952214.7 2496316.9 935383.9 0 2770386 1984443.3 859054.7 2005790.1 1054934.5 2132265.8 2007880.1 0 1932001 0 0 1729000.9 249613.4 1448381.2 3416271.5 1216721.8 5537739.6 2298830.7 3428994.9 1957007.6 3268314.9 0 1123602.5 1325845.9 632642.5 516664.7 1442551.6 0 1083583 1194833.3 0 634719.2 1160111.9 0 0 0 1373933.6 3922047.5 1520381 1062305.2 1346304.1 1970872.7 1080232.5 559009.9 1745115.3 2197376.9 780476.9 660573.2 7032375.6 0 1140490.4 1902197.4 1622890.6 2338120.6 0 1665630.3 2469776.7 0 272290.1 3676342.6 2504454.4 0 2281118.6 535465.2 1694711.9 1075512 2129250.1 4220268.3 2180484.2 0 0 1334595.2 2099444.3 742840.8 1972331.6 753743.2 1881236 1781577 0 711154.7 588678 1684469.2 1339543.5 564671.5 312571.6 0 0 1185949 1497039.4 0 4511868.8 3728033.4 1902806.3 1668144.1 2803571.6 4662292.3 1657060.3 0 2796623.6 2256054.2 3768845.7 2321032.3 472618.3 1519558.4 909993 4281481 496570.9 0 818748.9 3022616.5 1485277.5 2032598.6 1306668.5 1688746.1 1305398.5 1307929.9 676512.3 0 0 762561.2 1250436 2550019.9 1688770.8 4248648.4 1784542.4 453882 0 348783.3 426271.3 780705.9 1025204.9 389.2698_114.4 C03690;C11637;C14227;C14577;C15375 Bis(2-ethylhexyl)phthalate;Di(2-ethylhexyl)phthalate;Dioctyl phthalate;DEHP;3alpha12alpha-Dihydroxy-5beta-chol-6-enoate;Di-n-octyl phthalate;Bis(n-octyl) phthalate;Dioctyl 12-benzenedicarboxylate;Diisooctyl phthalate;Apocholic acid;3alpha12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 389.2698 114.4 3;3;3;3;3 389.274_176.4 0 0 0 0 0 0 473543.3 0 744459.5 1200124.8 324044.3 0 0 0 0 0 0 692786.3 1178918.7 0 0 0 0 0 387953.2 0 0 0 709842.7 0 0 0 1312831.2 489397.5 323778 833963.2 516926.5 425118.2 0 0 0 0 0 0 809881.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 555460 457501.7 0 0 0 0 0 0 0 0 0 0 0 0 0 371164.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413759.7 0 0 0 0 0 0 1122938 0 0 0 0 0 0 0 0 466834.7 0 1000756.1 0 889355.8 978685 0 1205767.6 0 0 644191.2 0 0 702732.3 0 0 0 0 0 0 0 440054 0 0 580953.9 320244.9 1425469.3 795794.3 0 0 1142225 0 174838.3 0 0 679209.4 1151492.8 0 0 1215488.8 0 0 0 0 0 0 0 0 0 294868.5 0 0 0 0 897686.7 0 416403 0 0 0 688158.2 846391.4 0 693000.2 330815.2 0 649230.4 0 0 0 323971.8 0 0 1204034.8 699260.7 1725536.8 0 0 786812.2 0 0 0 0 632362.7 425950.9 0 0 931319.9 0 0 0 0 417261.9 0 0 0 0 0 0 0 0 0 0 669972.7 390581.2 0 828545.9 708105.1 0 521001 0 1144227.6 0 0 516467.7 0 0 0 0 0 1392266.8 0 375083.9 0 0 1050673.9 677641.1 0 0 142228.6 0 0 0 0 0 0 0 0 0 0 0 0 389.274_176.4 - - - - - 389.274 176.4 4 389.2908_253 2230882331 2644584512 2311456625 2024328793 2203116859 3012825033 1950501986 2350888795 2613679742 2487516786 2038973094 2420418952 2641729507 2803179066 2640679909 2646638215 2280771640 2372524233 2767283227 2755474669 2560805721 2856060227 2715874958 2664989793 3395764450 2328204970 2204708603 3268323694 3607548403 2641669095 3594643927 2590961637 2447787981 2517037729 2721694104 2727991570 3106212920 3268285255 2951479466 2292167977 3063165497 2549918096 3112635791 2436074589 2752642290 3039239550 2606529189 2380796918 2402522929 2368132413 2287998235 2651792980 2253656800 2173874023 3225716812 2862900343 3015601368 3052296477 3326681199 2756156033 2827365876 3277924471 2716646552 3116809915 2564746687 3249684954 2419627684 2735361856 2723956230 2817695585 2931583996 2587132976 2686952388 2760661972 2318174405 2150771911 2549199080 2848097232 2695384966 2986599793 3112140172 2500205695 3074071673 2397854536 2192588157 2077957003 2247148787 2181365823 3571823534 2350648198 2987966717 2578225815 2552502797 2842366642 2583721799 2258042860 2871328447 1783090794 1860915458 1789056341 2394336353 2173185019 2045338350 2724283344 2556900269 2499918099 2605258509 2557617620 2588240962 2804997080 2799896362 2684121685 2565300482 2651082194 2568573242 2473873254 2680075925 2727866771 2710237083 2641066578 2927489345 2676560580 2461913851 2311648152 2499890035 2640662312 2460810290 2857625892 2969638628 2689660693 2519820568 2563557504 2520034233 2672113688 2888872911 4061612774 3006140834 1230225264 2664657734 2543805380 2825099331 2564303058 2995229814 2895183066 3105981071 2638458364 2628260588 2661709581 2384373438 1759608906 1542304009 1990812124 3320550481 3421982546 3059423461 3229014711 3186464013 2792130601 3004078962 2923672209 2833032847 2701990213 2792931302 3063238297 3015095929 2653956890 2784944984 2873224994 2733588253 2752705010 2576564034 2576936902 2683863412 2194179038 2438342052 2944332540 2672239965 2759742982 2639875568 2475956613 2500234592 2671397897 2635818494 2457173222 2389585610 2802131758 2904566672 2628584308 2246967804 2428094343 2619120175 3183809178 2434063484 2454172128 3003644470 2434895049 2658237287 1717705750 1583467266 2913710431 2417220572 2495171081 3033795835 2805526197 2996554136 2991798919 2906970827 2756181345 2974741739 3129324657 2899190794 2872061687 2702228701 3161703717 2931229841 2556964661 2440499485 2843470085 2968174921 2605916086 2413817526 2418383810 2239691486 2066941296 2546206016 2419082693 2548524969 2429287155 2669850323 2618655849 2808111463 2664691348 2986554530 2407390565 945704992.6 2354812750 3093488294 2512321294 2496653188 2538530098 2993553760 2664158708 2440131439 1732415913 1872985094 2426216326 2802950651 389.2908_253 - - - - - 389.2908 253 4 389.3093_282.4 5559564.3 4082029 5664042 7914604 6844991.4 5957200.7 5524272.5 4108534.6 5665185.8 5058075 8105035 3204896.2 4899947.5 3304256.8 4165695.8 8023936.1 2907419 5861906.1 0 5280853.2 3076872.9 0 4162821.6 0 3212508.1 6372934.3 7162239.6 3660815.4 0 4853782 4119083.5 0 0 8111587.4 3022801.5 4758523.9 3193525.7 3512000.2 3810282.3 2373263.1 4176928 4773536.3 3300114.5 3703927.4 4709741.1 2300882.6 3710924.3 4043018.8 2772880.1 4464527.8 3664045.5 5124854.8 4724303.4 6728593 3730793.4 5133372.9 5641833.4 0 4804407.5 3220606.7 4991010.9 0 5497092.9 0 4329089.3 0 4986516.5 4843817.9 4875894 4905452.9 4080710.9 0 3393718.5 3434598.9 5472458 3538994.2 5119759.9 4230126.2 7775008.7 0 0 3976080.2 4717048.7 3640436.4 4688753.2 3849046.8 2156415.1 3094479.3 3588642.5 4403392.2 4248574.1 5646570 3938026.7 3707053 9960246.1 1769722.7 8002143 4314310 3162357.4 3018855.5 5357452.5 3746161.9 5676719.8 3399376.5 5652276.6 5619572 4724759.9 3258750 6473993.5 2450057.5 3170279.6 4257037.4 2909541.7 5059351.8 6937002.2 2861402.3 0 5032660.3 3188974.8 2925845.4 3912749.7 5281108.4 5155887.8 3689976.7 3628329.6 9401240.7 4727898.5 3152639.2 4493340.3 5479954.3 4883722.3 5664084.5 3531589.3 2724838.2 1629505.9 0 6315244.1 7178829.6 7571603.4 6698270.3 4590223.3 3814773.3 4800237.7 3388672 2050213.7 4456444.6 3811661.4 4393071.6 3935181.9 6782304.7 7612107 2424451.3 5712129.3 4423251 4477386.9 5375196.8 3902820.8 5655898.9 4818021.3 5845075.7 5875833.9 4220614 2204390.1 6447002.1 0 6291892.7 2883900.7 7964689.8 3247719.6 6539993.9 2540204.4 4600749.6 5219025.5 2744305.9 4427539.4 3564816.8 3694872.2 4852273.5 6332802.6 5195086.9 1974577.4 3034668.4 4799454.1 6881038 2819929.5 2334431.3 0 3218729.3 3843127.4 5330543 3845260.9 3217336.6 5261871.1 5641162.3 0 2974265.8 2872417.3 5992821.1 5026500.2 4230594.5 5200159 3388135.2 4689465.4 0 3508115.6 3819978.2 4345453 4090029.3 4317418.6 3611821.2 4919726.8 5053416.3 6434371.7 3209097.4 4810392.9 5852484.4 6240390 3335882 2808312.5 4532568.4 5627860.5 4740350.7 2881403.6 3976664.2 2217756.9 5093311.5 2650374.5 4437957.4 4472994.8 1819660.1 5831717 5179161.5 4093104.3 0 7528389.5 2955935.7 6943290.8 2777777.1 6542075.1 5033187.5 5887283.5 0 1919226.2 8289109.2 3589810 6764850.1 7987224.9 389.3093_282.4 - - - - - 389.3093 282.4 4 389.4299_249.1 16472484.2 18708568.5 16711915.3 15254566.3 14672022.1 19347278.1 14802932.9 16641649.7 12829540.8 15066295.6 15270766.6 17904976.6 17437360.9 18625585.9 18183744.6 16199220.3 15851501.4 16141315.8 17668873 18159348.9 17569708.3 19539507.2 17778934.1 17433867.8 22810205.7 16014506.2 12676778 18763995.3 22379107.8 16804883.7 21787806.7 16743039.4 16159114.6 15573638.4 31425201.9 15913850.6 20469157.6 19057906.4 20382902.6 14429373.3 19651284.4 15805813 19839958.6 17034366.1 18834310.7 20649862.5 16801165.5 15166767 16719372.6 14845261.3 13008252.1 17398965.5 15009917.8 14383974.8 21947378.9 16595637 20939969.1 20900011.7 19813676.8 18536633 19325428.6 21740690 16875677 21921507.9 16835075.8 21518072.9 14582205.2 18163896.8 17996025.7 18379554.4 20184468.5 15910095.3 18712205.1 19294431.9 15492688.1 13802944.8 17503814 19494872.5 18715178.9 20664115.4 22504171.9 15870607.9 19830258.6 15034031.2 13081753.9 14557351.3 13406850.5 13116540.7 23142741.5 15308637.3 22489586.8 17829399.6 17213219 19744677.5 16564137.7 15954077.2 19258951.7 12597041.2 10006802.7 12300048 15247420 12975296.9 12528400.3 19506457.9 16892925.2 16617484.5 17917367.1 16519084.9 16828775.7 18515648.7 19922301.5 18589044.5 17713402.6 17733217.1 16354252.9 16514795.2 17688099.4 18444064.8 17207996.9 17278020.7 20040012.4 18058694.6 15572273.6 14549895.8 15580805.3 16179164.1 20951248 18175066.3 18873225.4 14944641.9 16461187.9 15389330 14517486.6 17803586.6 17450012.1 27755797.3 18245663.5 4822261.4 16465458.5 17050552.1 21053010.3 17751103 21121198.3 21487437.6 23156572.7 16484514.4 16312249.7 18229311.8 14045280.7 13968990.8 12539724.9 13924822.1 22651371.6 22400006.7 31031500.5 15493236.6 21350774 19595556.3 20472151.6 19996632.2 17669783.4 18802564.1 17544786.1 17424281.4 19474386 26311761.9 17953811.3 18378238.1 18576193.3 17531255.7 16350179.9 15512354.7 17537201.2 13265586.1 14610512.1 17213661.2 15624331 17663028 15098946.5 15949619 17013067.9 18216340.4 17301762.9 16599884.3 17152765.5 18065089.2 16788258.7 17167238.8 15530866.7 16434485.6 16515963.3 20608309.3 16125375.8 13786638.5 17362056.9 16399733 16243255.2 18092505.4 12622824 16276319.1 15040494 12297992 15615190.3 15643790.5 18282086.6 14932286.3 16094117.2 20739264.1 20678940.3 17715015.2 23165691.6 14827043.3 17701567.3 20090538.1 17022861.9 18966619.2 14914165.4 20137996.6 20469733.1 20347752.3 15489749.6 16779152.5 15587891.2 14198664.1 17724424.9 17208327.7 18535218 18011319.4 20522973.5 17209458.9 19012252.6 18132366.4 19528870 15182052.5 7532836.3 15492082.5 23186523.5 19338731.3 17818188 17582389.8 22314058.7 16855007.2 18826356.6 11133802.6 11961339.3 17677666.9 18599581.9 389.4299_249.1 - - - - - 389.4299 249.1 4 389.8645_136.3 0 189348.4 50851.1 96545.3 130826.7 242386.7 236643.3 283253.6 282072.4 350207.3 86184.2 107798.2 264105.2 291694.1 366827.6 292272.2 323678.2 255018 118362.7 240044 331028.8 288271.2 354307.9 142117.6 220084.6 94312.9 160312.4 149264.9 294055.2 196830.7 335403.3 205311.5 215775.3 349233.9 213905 130283.1 207114.9 343827.7 172245.4 0 0 84025.8 0 182172.9 93730.8 148279.6 187229.9 202227.5 163659.2 0 178469.7 144763.5 267135.4 0 193188 296291.6 280047.9 321492.7 156906.3 289255.4 310742.5 0 250140.9 274843.5 234254.9 289743 217704.6 130533.9 242015.4 188883.2 0 211287.5 359266.1 201716.6 71680.3 0 158629.2 130533.5 102723 153251.1 196942.3 0 114493.3 130001.2 186058.5 157925.5 130799.9 99271.8 117718.4 166095.5 128089.9 275992.4 126801.3 159169.9 469518.8 105097.6 339657.7 335540.3 155524.3 164175.4 155053.2 126182.1 65277.8 107805.2 93602.2 235999.6 203652.5 130762.1 212989.3 168562.5 121593.9 194335.6 50701.2 208824.9 215563 340423.1 201325.5 269337.4 229743.1 149565.6 229747.4 221234.3 218683 137799.4 242899.4 249787.9 343859 373532 268464.6 186331.9 351530.7 268682.7 209464.2 195227.1 56824.3 126927.1 162281.2 358927.3 206110.6 207814.9 330051 111005.8 202629.7 306223.6 238449.2 152882.3 95828.8 122818.7 198564.8 42389.5 61067.3 212666.1 169844.1 326775.6 122555.9 293295.5 192481 41257.6 272902.7 159188.5 250045.1 230669.7 196559.4 203537 0 207578.7 157014.1 159503.9 0 139595.6 122835.4 273077.6 0 145476.2 56979.5 0 261109.3 304371.3 186735.3 244801 0 196353.8 392467.9 331306.6 0 265392.7 175094.4 307651.7 225845.4 316548.8 0 137394.5 161941.3 226888.2 304369.2 372250.1 121436.3 250987.2 216081.1 211705.8 139909.4 210602.5 412043 361843 113919.7 194731.8 234123.6 113352.7 175632.2 333385.8 170534.5 219217.1 46186 272045.3 350096.3 233475.1 254782 130774.1 143178.3 236497.8 122389.5 200207.3 178940.9 115203.5 314487.5 308771.3 212697.9 107970.5 162947 132029.8 159607.2 381673.9 128603.2 177548.2 427636.6 175173.6 243852.1 147207.6 155587 273028 177458.3 155826.3 178175.3 210246.7 147210.6 213761.4 226060.1 389.8645_136.3 - - - - - 389.8645 136.3 4 389.8769_145.8 127116.9 0 0 45399.5 277138 365231.3 355907.2 384897.3 660577.3 510501.8 357500.6 700098.3 852075.1 377069.3 361089.8 612592 583444.8 386597.4 829055.8 619702.4 450178.4 633462 889410.8 463330.7 705907.1 53344 162047 263011.6 600791.3 550802 562947 749057.8 694331.5 693202.1 1379634.1 371668.4 400257 386605.5 221672.6 0 0 179981.6 0 416112.8 336715.2 199683.8 209140 378390.4 146338.2 0 7798.5 0 0 0 651240.2 0 576719.8 478876.1 566761.8 329564.4 452799.1 564017.5 424503.8 249307.4 512082.8 224491.8 859100.1 633254.8 402252.9 440713 0 393872.6 659537.3 0 0 0 270602.7 338903.4 197713.7 323700 685274.1 248188.8 166694.3 743581.6 697614.1 419147.1 790521.1 738663.3 713056.6 582089.6 485923.5 700500.3 386505.4 586223 797318.4 231304.9 690287.5 65564.5 0 0 152368.9 156247.1 128723.4 296202.2 467885.5 425309.5 300628 353882.6 401615.5 293877.5 430227.4 329696.5 430321.3 343885.1 247088.9 470428.8 434950.4 444691.6 424390.3 280242.7 543471.4 374118.5 497504.5 128782.5 431638.2 583964.1 900554.6 539012.1 549518.7 507007 528238.6 496241 496365.7 523327.5 606628.7 297528.5 514574.3 1404765.3 517312.5 506615.6 435528.8 541817.4 491691.7 423260.4 470434.9 231932.5 128999.4 161650 131953.2 0 0 102182 434558.9 690193.3 1102704.5 796167.3 631639.9 709608.2 699819.4 389008.5 620463.4 664292.5 694163.7 695034.4 0 628145.9 676876 521393.7 0 698207.2 700543.8 677449 524533.5 0 0 0 599149.3 501340.5 521251.5 432215.6 0 344912.8 481570.3 173167 0 171354 192034.8 267090.9 192972.7 378017.3 399245.3 542102.2 307132.7 437616.4 346631.4 335745.2 22552.5 924194 0 249404.6 200085.5 191709.8 590078.3 483052 559390.5 741124.8 704025.1 384994.7 490572.4 476144.6 322148.9 349731.5 326886 443698.7 373101.1 259077.1 259253.5 407364.6 406555.9 453094.4 445331.1 265908.5 276061.9 288125.7 441120 425911.9 334375.7 468898.2 286574.6 327240.5 481070.6 588604.8 479324.1 650951.2 2104237.2 747921.5 485852.5 256948.1 391482.9 424897 280991.1 244196.7 322888.9 196267.9 182724.2 0 286753.4 389.8769_145.8 - - - - - 389.8769 145.8 4 389.9189_32.3 0 0 0 0 0 0 0 0 1447186.3 0 0 0 902965.1 0 0 728320 3257258.3 0 1329886.1 0 1604074.4 0 1260176.9 2901623.4 1762165.3 0 0 0 0 0 1201596.5 2367359.8 923660.1 1496829.5 0 1117183 782276.9 0 0 0 0 1100382 0 1693201.7 0 0 0 0 0 0 0 0 0 0 0 2772864.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865872.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471795.1 0 1702755.8 0 0 807330.3 0 0 1667403.5 0 0 0 0 0 0 0 0 1450219.2 0 2735538.2 0 0 0 1771899.3 0 0 0 0 0 0 0 0 0 1264819 2261617.7 0 0 0 828552.7 672274 0 1054765.6 696909.7 0 0 0 0 0 1614491.2 0 0 0 0 0 0 1146003 0 0 0 0 0 0 0 0 0 0 0 0 0 1675645.7 1040547.4 0 850907.5 0 904847.1 0 0 1285122.3 1497644.8 0 1600278.4 0 0 0 984091 3068227.8 0 0 0 1497421.7 1746931.2 0 0 0 0 2685875.2 0 0 0 0 0 0 0 1394667.6 1368354.6 0 0 0 850330.4 0 0 0 0 0 0 0 0 0 0 0 2126379.8 0 0 0 0 1173948.4 0 0 0 0 1212373.4 0 0 0 0 0 867852.8 0 0 0 0 0 0 0 0 0 0 0 0 1001012.2 0 0 0 3275195 0 0 1380230.1 0 0 0 0 389.9189_32.3 - - - - - 389.9189 32.3 4 389.9867_279.5 7265276.5 6397314.5 5789041.7 5658664.1 6970754.7 9286310.7 7893045 8345194.2 9391594.9 9580277.9 8314535.1 8309577.7 9418082.3 8929892.5 9993277.7 10448963.2 9612425.6 9960054.4 10770395.1 9787336.2 9967257.7 11175471.8 10433138 11186352.6 10868100.6 7073470.9 7204732.5 11997978.3 12900753.3 10765776.9 11703705.7 10281623.8 9676440 10560650.3 11737709.5 11985962.3 12565895.4 11982382.7 11013942.2 9773254.8 11867230 10181356.5 11095977.7 9752017.6 9964312.1 11614075.8 9586625.3 9487445.3 8367896.4 8412364.4 8909534.3 7751775.7 6140039 6244695.5 11532174.9 10538007.9 10815897.4 10829634.5 11702634.5 9506013.2 9433264.7 11129348.5 10547392.5 11357652.3 10287127.7 10810893.5 11494249.7 10983081.1 10248605.8 10371431.9 10815000.5 9777309.9 10920671.5 10209031.8 6322809.3 6678659.9 10960126.6 10881202.3 10145593.9 10726453.2 10697980.7 9934757.4 11326614.3 9169411.3 9273923.3 8836316.7 9046094.2 9245130.4 11292520.2 9644730 11963349.3 10524941.4 9942415.7 10674092 10030518.1 9182559 10143670 6159403.6 5805277.5 5524488.1 7626096 6168895.8 6172222.2 9869428.6 9132969.9 8661594.2 9463542.7 9601841.2 9551090.6 9775587.1 10876402.3 10232386.1 10355862.6 10601278.6 9774926 9850680.2 9883290.9 10857686.9 10088845.2 9412535.7 12361218 9697317.2 10186195 7461316.5 10245252.2 10575173.6 10672100.9 10775001.2 10521009.9 10169551.7 10266581.6 10440968.5 8928297.9 9918159.4 10875261.1 12921778.2 11316699.9 2169944.6 9889073.5 9132503.9 10152686.4 9407088.8 11978533.3 11416609.1 11213723.1 8861057.3 8092044.9 8398374.1 7663250.6 6203695.1 5501480.5 6365173 9458512.3 9818816.5 11743940.2 9771037.9 9379965.5 9349367.4 9764555.3 8478796 9236039.6 9179243.3 9163594.6 9592891.6 9930526.3 12260673.6 10151911.9 11102987.9 10064266.5 10689216.7 9494122 9902432.7 10816031.8 5558757.1 8869288.9 11170660 10184826.8 11811518.7 10716745.8 9997580.6 10776401.6 10823868.7 10924091.7 10797365.2 10098389.7 11627142.4 12130759.6 10861697.3 9413092.9 9918130.7 11480924 11466723.7 9963728.4 10379624.7 11489391.1 10701246.2 10096665.3 10110660.7 3109221.3 4340126.4 8003514.8 0 11106001.5 11149733.9 10401576.6 8088642.7 9958542.4 10577736.2 10447988.6 11646224.1 10958301.6 10152295.8 10433368.9 11014128.3 10494242.2 10144547.9 9940177.5 10567474.5 10534280.5 11059967.2 10088190.8 9633062.9 5934901.2 4222898 10604879.4 9697899.5 10144865 9674194.9 10714265.7 9747926.3 10481164.5 11238144.1 10658751.3 9776889 5017183.5 9560118.5 12664906.4 10587595.7 10048217.8 9902749.4 10733803.5 10585827 10239678 7784806.8 7770059.5 9229696.7 10993035.4 389.9867_279.5 C17167 Eudistomin C M+Na-2H Unique NA 389.9867 279.5 4 390.0544_36 0 59046745.1 43157502.6 41913884.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57532794.3 56086025.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20618201.4 23052699.5 80709931.3 95775534.9 87869210.3 81869831.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66013957 64187732.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43343905.8 36377655.4 79524379.9 90291155.1 47305980 48445091.4 0 0 6805211.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42136272.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47110682.6 46649920.4 115440051.8 60998529.3 48242886.8 20589377.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60734692.5 24479287.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34930654.5 31171530.5 89982072.4 88567006 48272025.1 48818994.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75003351.3 74383373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21469603.5 17114041 28326930.3 0 390.0544_36 C08408 Glucoconringiin;2-Hydroxy-2-methylpropyl glucosinolate M-H Unique NA 390.0544 36 2 390.0637_35.5 0 14994441.1 14941538.6 15297831.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19702276.9 22403863.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6855587.8 0 26518650.7 33064896.5 41046664 37001338.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26882233.6 28030854.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13671199.2 12259887.5 26975537.5 36741971.1 22652639.6 22422499.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16090947.6 0 0 0 0 0 0 0 0 0 0 3796028.2 0 0 0 0 0 0 0 0 2279036.8 0 0 17462799.9 17622990 39783513 19206467 0 0 0 0 0 0 0 0 0 0 0 0 6183521.5 0 0 0 0 0 0 0 0 0 0 18129627.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22057504.2 31225106.6 24036266.6 22608127.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4906909.9 0 0 5520784.6 0 31612730 33151943.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6020280.2 0 0 0 10625680 11966245.5 0 390.0637_35.5 C20684 O-Carbamoyladenylate M_[-0] Unique NA 390.0637 35.5 2 390.152_249 2727806.8 3275946 2976586.4 2645817.2 2721189.7 3576681.8 2563536.1 2712122 3133335.1 3227683.8 2363504.7 3227407 3401237.9 3150178.3 2758855.2 3091568.3 2921369.9 2719716.3 3270913.7 3076092.9 2453163.9 3061315.4 3059549 3060980.8 3886691.9 2877783.9 2672892.1 3540085.7 3682490.9 1505341.4 3536699.2 2947360.5 1030260.9 2336184.1 4593069.4 2705790.4 2121550.2 3448563.3 3132200.5 2908381.7 3454444.4 3103719.4 3202836.6 2466576.9 2622566.8 2536718.8 3022432.2 2498213.4 2621557.2 3032916.7 2797605 2693276.6 2514387.4 2545259.1 3354136.7 2873748.2 3626596.4 0 3873404.5 3622229.6 3263883.9 3423351.6 3121542.4 3281555.6 2973368.4 3597406.7 2289614.7 3001878.2 3085766.9 3518088.3 3440178.3 1824563.2 2985958.1 2927877.1 2876581.4 2362000.8 2990452.5 2920282.2 2853134.2 2934184.7 2573735 2891778.2 3942862.3 2598518.1 2121894.3 2441087 2383601 2162888.9 4165352.7 2754920.9 3637956.1 3338645.4 2671919.3 3336730.5 3165734.9 3113699.5 2824826.1 1590338.1 2182063 2425097.7 2528858.9 2136112.2 1976487.9 3134247.4 0 2770319.1 2822803 2689184 2668524 2687627 3274041 2380108.2 2699391.8 2757137.9 4685327.1 2424829.3 2722275.7 3129853.8 3358200.6 2593058.3 3324517 2710650.5 2581056.4 2236647.7 3650603.8 2415331.2 3597805 3025159.5 3248346.6 2723762.6 2569051.1 2333982.7 2369135.4 2608881.3 2694463.5 5152584.5 3160328.1 0 2577340.4 2556863.1 3166671 2779247.4 3319562.9 3158779.9 3586028.6 2725222.3 2877539.2 2931254.8 3413390.4 2069993.8 1825513.8 2094097.4 3752651.9 3623087.3 5029781.7 3599804.1 3836398.7 2909367.4 3407508.4 3322697.6 3041992.3 2925366.8 3189552.5 3196894.1 3140582.4 4279448.2 2786560 3051015 3114218.7 2640914.8 2433690.1 2405950.1 3028886.1 2743158.6 2159820.1 3303613.5 2456222.2 3388097.9 2542003.2 2831254.1 2706329.6 3055273 2731234.3 2966998.1 2685607.2 2801053 3435191.8 2656064.7 2577612.6 2737688.7 2541028.5 3329210.7 2506005.5 2744473.1 2866866.2 2893828.2 2705611.1 3186522.6 1774330.3 2907740.9 2670244.8 2843682.2 5245132.5 2900268.5 2899005.9 4243224.9 2555699.9 2899963.3 2327773.1 3691401 0 0 2719117 2920478.8 2700205.6 3047395 2806255 3116010.7 3433553.5 3182363.7 2900544.8 2775451.8 2767500.3 2615404.6 2847389.2 2271213.7 2617250 2725658.8 3095988.4 2968199.2 2986427.7 3091943.4 3194152.3 2657666.3 1998414.1 2737351.9 3755318.2 2647109.7 2805090.4 2452509.3 3293932.3 3033061.1 2793486.4 2144809.1 1871334.7 2331195 2653841.2 390.152_249 C11622 Tetramethylrosamine M-H Unique NA 390.152 249 3 390.1996_180.6 0 0 2331404.7 2614830.3 0 0 0 0 0 0 967995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3395776.3 1968868.8 0 0 321272.8 0 0 0 0 0 0 0 0 0 0 481821.6 0 0 0 0 0 0 0 1952920.5 1583189.7 0 0 684070.4 24914.9 0 0 4632461.8 4983604.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 959216.8 457957.4 0 0 0 0 4838525.8 0 0 0 778358.2 0 1061915.3 0 0 0 0 4923425.7 0 0 0 0 0 0 0 1937207.1 0 1576947 678892.5 0 6717163.4 6720532.9 0 0 0 0 0 1085189.1 0 0 0 0 0 0 0 0 0 0 0 1212667.8 0 0 0 0 0 0 0 0 1305009.7 1554487.1 0 0 0 0 0 0 0 0 0 0 0 0 991625.1 905608.1 0 285127.1 966982.6 894553.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2781407.2 907198.4 0 0 0 0 0 0 0 0 0 0 0 2772985.1 0 0 1704809.3 0 0 0 0 4159313.1 0 0 0 0 248096.5 494961.2 0 0 0 0 0 0 0 0 0 1249623.8 0 0 0 0 0 0 0 0 0 0 0 349473.7 398664.5 0 1813603.2 0 0 0 0 0 0 0 0 5757065.3 0 0 0 0 0 5429299.6 0 0 1111673.4 1952956.1 0 0 390.1996_180.6 C08771;C09491;C10690;C17051;C20197 Neoquassin;Laserolide;Megaphone;Picrasin D;Prostratin M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA 390.1996 180.6 2;2;2;2;2 390.2578_200.1 0 0 0 673661.6 561240.5 0 0 0 0 0 0 1337859.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1719567.8 0 0 0 758016.5 0 0 0 2290465.2 0 0 0 0 813651.3 0 0 490450.7 0 0 0 0 1430157 0 687839.1 0 0 1087872.6 0 0 1886627.8 0 0 0 0 0 0 0 1236767.4 867243.2 0 0 0 0 0 553115.2 0 478956.7 2932975.5 0 0 1591845.8 0 0 0 1328219.9 600519.7 359734.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1398348.3 0 0 0 0 599076.1 0 0 0 0 0 0 0 0 0 0 422276.2 0 0 0 0 0 1681368.3 0 0 0 0 0 0 2196276.2 788796 0 0 0 652473.7 470310.2 0 635003.8 0 0 0 0 0 0 0 0 0 809332.6 0 965614 0 1856818.2 0 0 720098.2 1324152.8 0 734690 878021.9 0 855453.5 416050.7 0 874554.3 0 0 742136.1 0 0 0 0 0 0 921038.6 741816.7 729856.9 0 905019 0 852506.7 3843835.6 1492101.8 0 763231.7 601109.4 998870.5 0 0 0 691222.1 957995.8 1253528 0 0 0 0 0 566838.6 0 0 794812.7 0 0 0 753094.9 0 0 1733932.1 0 588767.7 0 0 0 0 0 0 0 460170.5 0 0 0 0 828223.3 0 0 0 0 0 0 0 0 0 0 2427722.6 0 0 0 789916.4 0 0 0 390.2578_200.1 - - - - - 390.2578 200.1 4 390.2684_187.5 0 0 0 509928.9 643400.8 0 550996 0 0 879047.5 0 692767.5 0 0 0 0 530838.3 0 1048925.9 0 0 0 0 733285.3 0 0 0 803295.5 0 0 0 662789.4 0 0 0 592601.2 0 0 538540.4 887285.4 0 0 0 678195.2 2229461.3 0 0 668201.6 0 0 0 0 0 0 944861.3 0 0 0 0 0 0 0 0 986322.9 0 550311.8 0 0 0 0 1466027.3 540215.3 0 0 0 0 0 0 587332.5 0 0 383222.5 0 568057 0 0 0 683539.9 0 0 0 0 0 0 0 657439.5 0 0 0 0 0 0 0 473430.7 0 0 852151.6 679091.4 0 0 709080.9 0 1037245.7 0 0 1697280.7 0 558023.6 0 0 853994.7 0 750889.9 0 0 812119.6 0 547132.4 0 302724.2 591588.4 0 0 0 0 0 928748.2 0 0 0 0 0 0 632120.2 0 909068.4 0 0 0 0 0 0 0 0 1108375.3 0 0 0 0 0 696083.3 0 953000.6 0 1598716.8 0 0 0 530279.5 0 0 0 0 0 0 586613.7 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205609.6 0 147265.5 211449.4 0 0 0 0 0 209362 224729.2 0 0 233737.6 0 0 227476 160441.3 239010.3 0 0 0 200148.9 0 155370.3 0 0 0 154856.6 390.836_152.2 - - - - - 390.836 152.2 4 390.8431_23.3 4993355.3 7602220.9 4188633.9 4229821.2 3176143.1 3128160.9 3715196.3 4182522.8 2331155.5 3544319.6 1489682.4 2666684.2 3488961.9 0 3244195.2 2192541.8 2600889.2 3456663.9 1104413.7 3892585.4 2941230.4 2087595.8 2924067.9 1182660.7 3434898.2 3718602.3 3816844.8 0 3229532.6 2515446.9 1532158.3 3423413.5 1023150.5 0 1186576.9 2832503.3 2404453.7 0 3996052.4 4690187.9 1745925.9 2625803 3159859.1 2111801.7 0 2336096.3 3117374.7 3449262 4102305.1 4697257.4 7969990.9 7186231.3 6062992.9 5945142.8 1697998.3 2063929.9 1864834.4 2998180.2 2820830.1 4394205.5 3475156.8 2372450.3 2375735.7 1725093.6 2921639.4 1920307.2 2441784.3 1609012 4743819 3722768 2046943.4 1757943.5 3194902 2084913.5 4977882 4942739.4 3575382.3 2766356.2 3166364.8 2149930.6 3827068.5 3088156 4588435 2463165.6 0 2631564 1783521.4 3310544 5067445.7 3093842.8 3324403.9 5860717.6 2091749.4 1299942.8 2709597.7 2334981.2 929902.8 3434443.8 4067729.5 6455061.6 6057874.3 2938264.7 3712296 1713648.7 2425117.4 3149115.8 4649040.1 4143803.3 2654374.8 3010984.9 2977555.4 2718060.1 2709173.4 2312857.8 2681588.7 1411169.6 2695584.5 2458411.8 3197811.6 1607760.9 2654197.3 3538961.5 2699142.7 2862320.2 3236307.4 3961365.7 3474253.8 4275783.4 2622247.3 2592376.6 3370166.5 2794006.2 3352184.7 3023536.9 1909822.7 2307102.8 2338446.5 838016.1 2648779.6 2241152.4 3691322.2 2816311.7 3379492.1 2604224.9 4922234.2 7431297.9 5012443.4 6232258.7 9387462.4 4656432.1 5546272.5 0 4049191.8 1800952.1 4116022.6 3590223.6 873653.4 3335528 1566017.8 2605401.7 2106329.5 5289019.7 4225191.9 2241812.2 5395842.6 2826626.9 395463.4 1278476.4 1459345.4 2572270.4 4414624 2701574.2 0 4962339 2090232.6 1783561.9 2587147.6 2655102.3 2457102 1528717.4 1360567.7 2234334.2 4450189.2 2276201.7 4921548.3 3874810.6 3173988.5 4887058.2 1973889.1 4303912.7 4381669.5 3996574.2 3884117.3 5651930.1 3528458.6 1720455.8 3493835.2 4746068.2 5664617.4 6070230.7 3021282.1 1916601 1440403.5 4555684.1 1939332 3060236.7 3948689.4 2639028.1 6144367.2 3403129 4506862.7 5435168.4 342522.4 4282155.9 2658381.5 2947440.4 3467829.1 4280182.5 1756270.2 1743897 5114254.1 4975827.6 2426646.5 2215389.8 4540697.4 3772923.1 2941632.9 4167150.7 3304250.7 5733191.8 2623670 3485449.8 1306899 1146711.3 0 2960081.2 2529438.9 2507472.1 3795674.5 3332256.2 2802180.8 1996109.5 5299077.1 774850.5 1060478.7 4275201.8 4892305.9 390.8431_23.3 C07098;C07101 246-Trichlorophenol;245-Trichlorophenol 2M-H;2M-H Multiple NA;NA 390.8431 23.3 4;4 390.8549_140.6 0 0 0 0 0 0 0 0 0 404750.9 0 0 0 0 0 0 0 0 200472.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237815.8 0 0 0 321416.5 0 288674.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402445.8 0 0 0 294026.1 0 0 0 0 0 0 0 0 0 0 0 0 0 450384.8 231585.1 0 0 0 0 397581.1 0 0 0 0 0 0 0 0 0 0 93811.5 588922.2 0 0 0 0 0 372199.9 454623.8 0 201816.4 328322.1 455949.8 0 0 276793.4 0 211630.7 0 348724.3 273882.6 0 0 516017.7 0 0 0 0 0 0 0 0 0 0 265899.6 0 0 468565.5 0 230323.3 0 236897.3 563109 210293.9 298372.1 327170.7 0 114489 176491.5 0 329074.3 262251.7 0 0 0 0 173046.2 0 268625.3 0 0 483512 367461.7 0 357288.2 287430.2 0 424218.6 594579.5 220533.7 354751.9 0 0 259623.2 736421.2 0 0 0 0 0 0 0 0 285719.4 0 253699.3 0 300326.8 94879.2 244221.2 503674.6 295562.3 0 577336 234704.8 405770.8 287422.9 323503.7 583521.3 0 539361.3 459586.3 0 0 0 0 0 376375.3 273780.3 0 0 592426.7 239511.5 0 20229.2 222708.5 432869.6 0 409774.2 429119 311329.2 289895.5 116619.7 0 0 0 399581.3 390.8549_140.6 - - - - - 390.8549 140.6 4 390.8806_26.6 16251753.3 25231410.9 27464090.6 29310029.8 13864478.1 17778499.9 9957484.9 11220850.5 13586890.4 10059073.8 9933247.8 13169879.5 13078664.9 11097468.9 9610667.7 8981894.9 14076171.8 14648119.1 14233436.2 18216130.6 12313353.5 14245691.8 11545633.4 11129632 18425932.8 27409188.7 28152281 19651822 17843629 13776062.1 13183614.9 13432721.6 16246671.6 12659312.1 5321455.5 12790202.3 12920467 18781893.5 21497847.9 15378675.4 11310451.5 13338364 12794384.8 14154538.9 9944281.9 11101456.2 17103473.5 16622220.5 33675016.6 31892797 30450324.2 25482846.5 27542583.5 25408488.8 12920483.2 17244091.2 14540407 16603734.6 8972643.3 10671444.9 14738644.4 8800585.8 14084746.9 9954500.4 12355844.1 10571828.7 23920232.4 13911434.3 14914255.2 13584117.7 11467341 17579594.7 12684507.2 11631547.1 26723040.3 29261793 11482934.4 11715469.6 13028494.9 10322480.5 14459408.8 10280692.3 11927800 12834991.9 13063260.6 14519326.7 12632979.3 10596341.4 13154485.2 20075718.2 10409904.2 12601404.7 26367524.6 12037029.4 15634270.4 12148530.6 18639961.2 30518704.4 34738959.8 25649521.5 28909128.3 32873723.8 31503665.7 13891076.9 19031691.6 12966636.1 14309516.3 17207814.2 16912201.5 12106242.4 12553367.4 16319722.7 12723136.2 12535759 15141496.9 16132275.1 15180044.9 16282836.8 14943156.8 14463980.3 12152979.1 16008080.4 14565246.4 35320796.1 14168519.7 14435918.4 7680106.8 14403143.6 15193123.9 14053658.7 16131528.9 21384254.1 13422390.9 13330467.7 17232514.9 16497595.1 11847243.9 1264233.2 14955833.6 12569776.2 13331876.6 12490072.5 13414946.3 16646410.7 15598105.1 10462727.8 23775621.2 25107292.9 22058612.4 29091025.5 29826706.8 38529695.3 15263679.8 15242941.3 7900615 13324558.5 17782480.6 17092343.2 19715018.2 15069859.3 14454049.3 12165523.6 14322310.8 12926907.4 12015526.8 6100795.1 15000827.6 14281124.6 12970476.4 11437380.9 11767448.7 11924000.8 13534152.6 31227808.2 35520523.8 12956495 12528227.2 10340840.9 12922101.9 15235680.1 13008010.2 14548216 16414023.5 14196072.1 15178873.8 16612313.2 15337086.7 13404423.6 11908632.1 13170283.6 16555824.1 13951249.9 12892875.4 14383310.4 12232423.4 12908569.9 21311735.6 15579128.4 29499666.9 25485646.4 28967932.9 28751399.3 12732182 10597851.6 12592495.2 10363585.2 11125661.1 12689100.5 13968203.5 13404628.4 13797318.6 12933775.5 19723440.8 13168840.1 14477115.8 11175649.3 13707602 11101430.3 17151435.8 13179991.4 12380834.8 14076478.3 26699986.5 26392299.3 11517275.4 13364280.4 11911083.5 12727580.7 14215380.6 13535191.2 12371850.1 24443525.2 13983259.9 14550797.6 5251288.8 14267392.7 14738694.3 13044158.4 13917980.9 14182597.5 13863865.6 13739904.7 12147304.2 32567619.9 32851741.9 33539047.5 14271915.8 390.8806_26.6 - - - - - 390.8806 26.6 4 390.9058_25.1 0 0 0 0 3678545.3 0 6603070.2 4305779.5 2610850.7 3718719 7006577.3 4200174.2 4346487 5778539.6 5967368.2 5300407.6 5881573.8 0 0 0 3909460.4 7357688.1 8883253.6 7463437 0 0 0 4895231.1 0 0 2060069.2 0 0 5924491.5 5370648.4 6856079.5 1575199 3414846.3 1774654.7 0 0 2639086.8 2527579.7 4417198.3 4084552.7 5919120.4 1423719.6 0 0 0 0 0 0 16757348.2 0 0 4429183.3 0 5845104.1 5163767.7 3461842.7 6155513.9 5058953.7 6532733.8 5838542 2889635.6 0 5595653.8 0 0 4571269 0 3407605.9 0 0 0 4036022.3 5097325.9 3233983.9 3820070.2 0 6110406 2903549.6 5934287.2 4469326.2 4046027.1 3286343.1 4408099.5 0 3197562 5632120.2 4632613.8 3246186.4 4032516 3741389.8 5079907.4 0 0 0 0 0 0 0 5930084.1 2376109.7 5759498.5 3795003.1 0 3294342.3 3255407.1 5849858.3 4811263.3 3685763.9 5770148.3 0 5505116.4 3249107.6 4721781.6 4109874.3 3714898.6 6349043.7 4377012.4 4192381.4 0 6089230 0 498037.6 4106591.2 9323688.1 6693473.9 5202498.4 5894119.1 2155415.1 2706124.6 0 3349133.1 7953671 2913802.9 2617177.9 2933785.3 6098751.9 915555.3 5522389.8 6246132.1 2302785.3 10928548.7 0 0 0 0 0 0 4047086.6 4363576.1 5644090.1 5460539.7 0 8753215.1 3797098.5 2201887.4 4286622.3 5555409.4 1189859.8 1504810.3 3764887 2563981.5 0 2673693.6 5778591.1 7567491.4 5884248 3254117.6 6429234.1 0 3191024.4 3688024.3 4817302.2 3992343.8 4856867.8 0 4939645 7796537.6 7009369.9 0 2813066.4 2577228.6 11779545 3530996.3 5571350.1 2780026.5 4310488.4 4194087.5 3246323.9 4669884.1 5294307.3 5798367.6 0 0 0 0 0 6755118.8 4660100.5 7372564 5071528.6 9238929.2 9099632.9 7480098.9 9316987.1 5827509.1 3251777.5 1896728.7 1582410.4 3974849.1 1803383.8 6180923.7 5191769.9 5644067.7 4490937.2 4878937.9 5235762 2572715.7 0 0 5147535 2696706.5 4839488.8 7980758.3 5883749.9 1954263 4845854.7 4493343.4 7180093.3 4156329.2 1680347.1 2548827.7 3005342.1 7179272.8 1366122.2 4948546.2 3505209.2 1805164.8 1521371.3 3557363.9 2247044 0 6034484.1 390.9058_25.1 - - - - - 390.9058 25.1 4 390.9187_26 0 0 0 0 0 0 0 2088519 0 0 0 0 0 0 3620967.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3266331.5 0 0 3634521.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3252075.1 0 0 0 0 0 0 2790657.9 0 0 0 0 0 2316664.7 0 0 0 4867215.5 0 0 3593464.2 0 0 0 3817561.7 0 0 0 0 1866241.3 0 0 0 0 0 0 0 0 0 2286551.5 2184572.1 0 0 3211960.4 3653131.8 0 3301522.3 0 0 0 0 3716300.5 3172735.6 0 0 0 2505056.6 1797049.1 0 0 0 0 2817633.8 4053755.9 4703277.5 2146842.9 0 2491253.2 3115951.5 0 0 0 0 2263610.1 3579589.1 4882364.1 4177315 2770671.1 3509682.6 2865047.2 0 0 0 0 0 0 0 3815678.6 0 0 3831763.5 0 3067939.8 3492316.3 2489584.8 3321388.3 0 978331.6 2267199.6 3184082.7 0 0 3392125.3 4126495.9 0 3786247.8 2599069.5 0 0 0 3659119.3 3668911.3 0 2431056.6 0 3933226.9 3995732.5 4424573.4 0 2790114.8 3409997.7 0 3257793.4 4728444.9 3028411 1429214.8 1550680.4 2618534.8 3382776.3 2332619 3299216.3 0 0 0 0 0 0 1453349.2 4192721.9 3492793.4 3024997 4088012.2 2801925.4 2678559.2 3820528 2599874.9 4185696.3 1669355.4 2644833 3580091 2987411.8 2671414 3692966.6 3316861.7 4170916.7 4117866.6 3544696 0 0 2045882.9 2724614.7 3570924.8 2555491.9 2717801.5 1346967.6 2457498.8 3181091.6 1588506.9 4162646.7 0 2588452.9 3807338.5 0 4140581.3 2803943.7 3714329.3 2425858.3 5208008.6 0 0 0 4090379.8 390.9187_26 - - - - - 390.9187 26 4 390.9767_24.2 0 0 1753169.3 0 3154379.1 2354556.7 3358262.8 2749983.4 1890257.3 1750447 0 2060480.8 4669694.1 0 1683026.6 0 2524359.1 3176040.4 0 0 1520129.4 0 1546895 0 0 0 0 3648965.8 1043740.2 0 3380775.7 2734450.4 0 0 3179911.5 0 1088098.5 0 2185872.2 2202820.7 5549004.9 2206105.1 2037629.7 0 1576436.9 2397851.2 0 2157694.7 0 0 0 0 0 0 2848016.6 0 2573878.9 2466754.5 0 872054.3 2760221 2097590.6 2215264.1 2788022.1 3278629.5 2733311.3 0 0 0 3508852.2 4221001.3 2130939.1 2879049.6 0 0 0 1141921.6 2695049 717441.4 3081907.5 1415812.9 1509366 2181932.5 1000067.7 3397565.7 1680177 2767830.1 1563408.6 2363738.9 0 2639432.3 2388138 0 0 5192414.7 0 706010.9 0 0 0 0 0 0 574273.2 2354243.4 1261556.5 2481765.9 4205255.7 0 3238298.3 2337291.6 2367252.8 2051946.9 2960046.7 0 0 2786982.4 5164844.4 0 0 1547704.2 1910387.9 2787032.1 0 2799290.8 1262970.1 2475684.2 2505068.2 1085825 0 2009851.2 1413307.2 2253202.4 2679793 1969876.6 2027066.6 2432184 0 2159318.8 0 5450436.3 0 3463993.9 2589170.1 2294528 0 0 0 0 0 0 0 1719838.3 0 1955053.1 2737179.7 0 2550030.5 0 1623746.9 1827960.1 4044538.2 3961544.2 1139692.4 5448275.8 2544712.4 0 2033743.5 0 922662.9 3873822.3 2591285.6 1910725.3 3173224.1 4034185.3 0 0 1705252.3 2991004.6 0 0 2013174.9 2333619.9 0 1909299 2000465.2 2675759 2964079.1 2210143.1 2216208.3 2107381.6 2752844.4 2875458.8 2546628.3 2682812.9 1323383 0 274273.3 0 0 0 0 4285923.3 0 3146258.9 1317718.7 0 2433768.1 2037112.9 0 1988212.1 5536096.4 1846972.3 4151129.1 1451685.9 1834143.8 2175941.2 1419274.6 1579844.7 2045318.6 0 1647353.7 0 0 1540923.8 3161905.7 0 3029358.7 1489117.4 1815456.5 1908046.5 4344892 2273707.6 0 0 1579473.3 3614722.1 2702352.5 0 2145264.7 1805216.3 2214045.7 2597640.3 0 0 0 3121850.6 390.9767_24.2 - - - - - 390.9767 24.2 4 391.0466_35.8 0 23366387.7 17625838.6 17093614.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22300966.8 21996209.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9857146.7 9235891.6 31262959.7 36701113.7 32575530.8 30820371.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25956461.9 23387223.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15114074.4 13039135.6 29853323.5 33858916.7 18009393.1 18668769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15983284.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17515153.3 17894457.5 42206099.4 22823262.5 23325032.7 9577118.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22784665.9 10931099.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13974112.8 13453090.8 33087574.9 33401836.4 19796033 19680539.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28836993.2 28420161.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9233297.5 9827240.9 13172700.1 0 391.0466_35.8 C02273;C04354;C04454 Digalacturonate;Digalacturonic acid;12-beta-D-Glucuronosyl-D-glucuronate;(1-2)-beta-D-Glucuronosyl-D-glucuronate;5-Amino-6-(5-phospho-D-ribitylamino)uracil;5-Amino-26-dioxy-4-(5-phospho-D-ribitylamino)pyrimidine;5-Amino-6-(5-phospho-D-ribitylamino)uracil M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=IGSYEZFZPOZFNC-UHFFFAOYNA-N;NA;InChIKey=RQRINYISXYAZKL-UHFFFAOYSA-N 391.0466 35.8 4;4;4 391.1225_20.1 5727000.9 1276444.8 797998.4 1483148.6 2428704.1 2757265.1 2160869.7 1620259.1 1882564.3 3066606 2238571.1 1041627.8 2830584 2002280.4 1968930.1 524856.1 830503.9 2050675.8 893400.2 851237.2 1381540.3 3012101.6 1553831.8 1547005.4 2107657.3 3745781 544044.2 632081.5 1106545.2 708958.1 1015002.8 1068093 1980572.1 735980.4 994636.1 1238290.7 1194662.3 2949015.5 2220703.2 1202921.9 985235.6 2142323.1 655564.5 2046574 1335330.9 1969044.8 3032466.1 3071551 2229308.7 0 3511492.1 0 0 0 1622837 946900.2 1862666.1 1012421.7 1069272.5 828716.9 2032072.2 1035076.3 3289073.9 2374951.6 1423444.4 2310368.4 1842151.3 1235288.8 3001720.7 2345309.5 1699485.8 1912155.7 2200471.7 1146139.8 0 0 2412820.1 2976143.5 1886312.4 1799496.6 2539608.1 3471847.1 3729245.4 1678453.7 802165.8 1071469.5 825986.3 1311065.3 1279476.9 1857268 2520010.3 561155.9 2041083.4 958080.5 1431623.2 683316 696224.7 5095356.4 533597.5 2986541 1681821.6 0 3647405.8 1564368.5 4775665.4 2017746 3061209.2 1523702.2 1480228.7 1583238.7 2175964 1705317.3 2248455.9 1544152 2058043.2 1414535.8 1002250.9 946366.1 2527902.4 993348 2033116.2 1207635.7 942951.8 1193376.4 1179434 1208168.4 1421954.8 2417203.3 837575.6 2155856.6 2182373.8 1052564.3 4463060 1649025 946008.7 1240951.4 1489134.9 0 900928.6 1695087.9 986098.1 2284448.4 923230 644677.8 1217000.4 1258570.8 5399899.9 0 0 2368809.4 3424358.8 1737244.3 1733242.3 1035641 2423414.9 784592.3 1080423 963569.7 1353395.6 1559770 1866413 1647143.7 1144395 1156122.1 2177277.8 1446914.3 1244104.1 1758333.3 1063919.7 3033128.6 1468565.2 1198387.7 1135709.2 1346396 2392000.2 1198029.8 1654130.2 1059158.6 1920931.1 1703926.1 1581097 0 1525506.7 1232681.9 1592703.4 1269521.6 1583548.2 1261027.5 1774013.7 1734044.4 1210204.5 1422754.3 1500390.1 1403584.4 2019597.6 2591895.4 5251961.3 6859700.9 2088788.3 1791363.7 0 3650622.5 3009403.8 1842734.7 2052840.6 1146758 2041820 1742854.4 1390956.2 2166776.5 1486746.4 1401115.6 1308705.5 3722471.7 1948851.5 3318697 1398924.3 2905889.7 1502638.9 866741.8 2392256.6 807212.1 1289848.2 0 1874091.3 2782952.5 1078104.3 1378541.3 787774.2 1567015.7 121995.2 2417673 961935.4 3501520 0 1009129.6 1788592.5 1299876.1 2768195.1 1091431.8 4311387.2 1569237.1 531393.9 0 864810.4 1506901.8 803093 391.1225_20.1 C17066 Shanzhiside M-H Unique NA 391.1225 20.1 3 391.1441_137.7 0 0 0 53874.2 0 31867.5 0 122879.2 31079.3 74447.7 0 27013.1 0 0 0 0 0 0 52113.7 0 0 0 0 73155.2 0 0 0 0 0 0 0 132644.1 0 0 0 0 52382.1 0 0 0 0 0 0 0 0 46023.1 0 0 0 0 0 0 0 0 40832.5 0 0 0 0 52871.6 0 103189.9 0 0 0 0 0 0 0 0 163219.4 45068.3 0 0 0 0 57105.2 0 0 0 0 0 0 0 0 38082.9 0 0 152641.3 0 71683.4 0 56134 0 0 0 0 0 0 29747.3 46488.4 0 45169.8 26660.7 0 0 66907.1 0 0 85216.1 0 125233.8 0 0 0 0 0 0 0 46801.2 57338 0 0 0 0 0 0 0 0 34167 0 0 0 169774 0 0 52552.7 0 45018.9 0 0 0 35350.3 0 0 0 0 0 0 0 0 0 120159.8 47963.1 0 0 0 46594.9 0 0 0 0 0 0 78919.6 0 0 0 0 44748.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48560.6 16907.7 0 0 0 0 0 61775.8 90231.1 88551.6 0 0 0 0 0 0 0 0 0 0 0 0 72749.6 26695.4 0 54989.4 0 0 141756.1 0 0 0 0 0 0 73971 0 45345.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84670.8 0 0 23749.3 0 0 0 0 0 0 391.1441_137.7 C11738;C14746 m-Chlorophenylpiperazine;1-(3-Chlorophenyl)piperazine;mCPP;Chlordimeform;Chlorphenamidine;N-(4-Chloro-2-methylphenyl)-NN-dimethylformamidine 2M-H;2M-H Multiple InChIKey=VHFVKMTVMIZMIK-UHFFFAOYSA-N;NA 391.1441 137.7 4;4 391.1958_151.7 0 300783.8 297817.2 266947.5 13885.8 0 0 196543.6 0 772659.6 664241.5 0 159215.9 0 0 53930.4 428910.6 0 0 0 0 0 0 0 16115.6 463284.2 152909.4 0 0 0 0 0 35021.2 0 0 0 0 0 0 0 0 0 147651.1 199363.8 113658.1 0 0 257157.7 0 97242.4 317369.6 264488.5 0 173377.6 0 0 156998.7 92133.1 0 0 0 69369.6 0 0 0 0 0 262709.3 0 105685 0 0 0 226041.1 222634.8 286155.1 0 114549.6 0 0 70772.7 0 0 0 81933.4 0 0 1137316.2 92665.4 205915.5 0 0 0 0 712636.1 0 220368.7 175190.9 149402.4 293719.7 198082.9 205572.3 149519.3 0 0 551328.9 0 0 0 0 0 0 842325.1 0 26173.6 0 0 0 0 0 0 0 0 138780.2 0 0 162680.5 0 0 0 0 227587.1 0 0 0 0 0 0 0 0 0 0 79697.6 0 107070.5 0 0 313873.1 200925 331757.6 315797.8 155905.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239725.4 323797.5 0 0 0 0 0 244479 128315.1 0 0 0 321318.4 0 0 0 0 0 0 0 0 0 0 0 299200.7 422179.6 0 342188.4 0 0 513345.4 0 288125.5 167943.7 160429.5 166719.8 0 0 0 0 0 0 0 0 0 521552.8 0 0 0 0 162064.8 0 0 0 0 109515.4 173571.9 160759.6 151623.6 35106.6 1024773.5 0 0 0 0 0 0 0 0 0 0 0 0 688936.9 0 0 0 153804.1 123806.3 261023.1 0 391.1958_151.7 C06848;C07413;C15319;C15643 Betamethasone;Paramethasone;9alpha-Fluoro-11beta17alpha21-trihydroxy-6alpha-methylpregna-14-diene-320-dione;9alpha-Fluoro-6alpha-methylprednisolone;Dexamethasone M-H;M-H;M-H;M-H Multiple InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N;InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N;NA;InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N 391.1958 151.7 3;3;3;3 391.2081_256 1794585.1 1197220.3 1535043.4 1527112.6 2931842.7 763657.5 3717797.3 1814166.5 1749185.6 1090855.7 0 1085870.9 2043328.8 509670.8 1249112.4 2953917.1 1556713.5 842381.2 1359505 3104809.8 958625.3 1664981.9 2604010.5 2092402.4 2932702.3 1663863.7 1617739 2051745.2 3581167.8 0 1949178.4 1753657.7 0 309452.4 3003692.1 1740382.2 1881127.5 1280188.9 1544149.4 1777277.9 1066077.4 1871374.8 2545484 2522796.9 1085235.5 2746612.3 2527896.2 2185768 770149.1 1445863.8 1198421.5 1374086.7 1198738.3 1283389.1 1224135.9 2814064.5 1006523.6 1633882.3 3515763.4 1528705.9 1774919.7 2079081.2 2685695.2 2196224.7 1360290.7 1025249.9 968685.7 1802382.5 1682106.7 2570060.5 0 0 2293221.8 2102028.5 0 1129251.6 4464669 1879099.1 0 1414206.1 838089.7 2576224.6 2194301 1700889.1 1332204.2 1220346.2 1189377.6 1325818.8 2050253 2555850.8 3818895.7 1216421.8 2004194.4 1278904.2 2262602 1250045.1 0 0 1133293.5 867464.7 572160.5 0 0 1242999 639891.6 773884.6 2075805.7 3344729.9 1475471.2 2184058.5 2410792.5 2863248.5 1906877.6 2313688.6 0 2352869.2 1328186.8 1640006.5 0 2732797.6 3269592.5 0 2500444 1235355 2040509.4 1448001.8 1632848.9 3443002.2 1272205.2 2432292.2 1566172.1 1255909.9 3028823.5 1391437.5 1726449.9 1504993.1 3471944.9 847743.3 1272837.8 1378076.6 1212898 749234 1737430.2 3264453.5 3095053.4 1617811 0 1433666.9 1135242.4 1049696.1 1234751.8 0 2911997.4 1798703.3 674121.7 1089178.4 2621774.1 1305885.1 1479600.3 2539626.5 1596946.6 2266916.1 2012108.1 1664095.3 0 959746.7 2133477.1 1856778.8 1228908.5 1695227.2 2614820.3 3359789.3 1215895.6 1289288.8 1201253.2 1208155 1039139.8 2418632.1 1704950.8 1638831.1 2269526.1 4633843.2 1282181.7 0 1247287.1 2962767.7 1245807.8 1230671.2 3619472.6 2287617.1 1969622 2301583.4 1445431.9 1151970.8 0 1838320 0 0 996006.5 773642.4 0 0 902117.3 2107485.4 1141226.2 1395751.9 1516350.7 1966098.2 2136257.8 1542508.7 3812496.5 2570988.5 2279823.6 2435937 2395896.1 2018292.7 0 1454224.6 2526092.7 2308274.5 846022.8 941087.6 1182293.9 975762.4 2388080.2 2279450.4 1358410.9 1010720.2 3708775.3 2454926.1 1571206.2 2452441.6 1190361.4 2380835.7 0 2234656.4 1731267.6 0 927277.3 1554264 1366158.1 1848356.6 3608793.8 998764.9 0 1033051.6 1196601.5 391.2081_256 C12859;C14503 Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one M+Cl;M+Cl Multiple NA;NA 391.2081 256 4;4 391.2122_83.4 506376.8 2361547.2 2984596.3 1857715.4 0 599909.9 720323.5 788899.1 1682924.1 1911599.1 15505335.1 0 409334.9 705108.5 696281.1 0 443967.2 0 1339252.6 439284.6 0 501304.2 871001.9 3902297.4 0 3050217.9 1664167.2 512128.2 569569.8 8568622.7 559268.9 717387.4 2521484.7 0 1442268.1 1388860.7 1557844.9 0 0 1012644.6 596289.1 478518.8 618866.1 392110 3313209.6 495925.8 451875.1 535586.4 1543050 1881210.8 3265359.1 4077792.8 3235858.3 5231110.5 216750.4 0 18227.4 36559.5 25496.2 0 0 4382467.2 0 0 0 349735.5 0 0 0 0 4809218.9 181179.6 0 1811857.8 6106319.8 5539477.4 655309.3 0 92574.6 0 3513171.7 0 1684976.9 0 0 0 0 0 119906.2 0 150479.8 2939329.2 0 4140187.1 0 0 0 5079583.4 5128484.8 6511028.4 4630319.3 4186788.4 4024771.3 0 633338.1 1661881.3 0 232282.4 0 0 668656.4 0 0 196414 8811290.8 15227.8 5409697 7365629.3 3897008.8 177146.8 242647.7 6953786.3 805234.6 3884629.9 5423727.7 0 963131.3 0 4421740.7 0 0 0 0 1212955.7 0 1393618.7 153883 0 410556.6 0 0 0 204765.5 227023.8 0 0 4066263.7 3631821.9 3671343.3 5716766.5 1707342.9 2551406.8 0 3475144.2 0 0 0 0 0 122405.9 406489.5 265357.5 703711.5 0 7557909.7 0 0 354649.3 4915892.3 1801096.4 0 1471782.2 322040.2 3744661.9 1329655.5 4438586.7 371143.5 277481.7 116359.7 0 20867.5 234243 448258 3221003.9 116939.6 0 789409.7 3134615.8 283691.6 0 189105.3 0 90502 25820.3 1384657.2 0 2151289.6 2162389.1 8685366.7 3363400.1 991752.2 2638427.3 737226.5 0 0 76804.5 2646009.6 0 2727542.7 1299606.2 319944.9 402843 127851 0 0 0 1668761.6 2222823.1 0 0 288639.1 79362 4656721.6 849568.6 64151.3 446594.8 7365231.3 0 8309953.5 16875.8 75388 0 401831.1 4778258.8 0 0 0 6132678.8 4278877.8 0 0 0 1285153.3 771082.3 3035374 7298559.7 0 391.2122_83.4 - - - - - 391.2122 83.4 4 391.214_180.3 0 3988528.8 3521545.7 3060450.8 0 0 39619.1 21612 237587.2 257408.8 797404.5 0 0 13961.3 63558.7 0 0 0 528842.4 94569.3 0 118518.6 25380.8 621854 0 3342621.1 2944865.9 350966.5 115743.9 1041410.8 0 25284.8 822098.1 0 108270.4 776881.1 435502.1 0 0 201081.6 0 0 322222 108012.7 332445.1 119318.6 1492701.5 84209.5 3381028.4 3513241.9 4419894.1 3490925.7 3190114.5 3118799.4 56309.7 0 754958.9 417211.8 0 0 0 733479.5 0 0 62380.2 44950.9 0 0 27144.3 0 646459.4 0 0 10237.1 3397220.7 3426308.7 0 0 0 481732.1 2479205.6 0 176569.2 0 248161.3 0 168851.8 0 0 0 0 2527252.6 0 0 75557.2 0 0 3055915.6 2960457.3 3875804.2 3999375.7 3580078.9 3523035.2 0 2399888.5 3073953.7 176959.9 1415103.4 181930.8 210579.1 340077.2 466494.3 248869.2 113845.7 789324.4 155585.7 775358.2 1094229.6 440793.8 273467.7 177128.4 714460.4 162189.4 3702515 161223.6 207697.9 335565.2 133991.6 747608.2 94334.5 0 405473 307039.1 576110.4 66094.9 180480.4 316764.8 0 280418.7 0 0 336494.6 127188.2 91617.2 154907 0 4559657.8 3914540.8 4379479.9 3754168 3163789.5 3190834.3 0 333620 0 0 0 0 0 234319.6 218149.2 329789.6 476147.3 308464.9 522335.8 284111.1 226371 233011 479425.8 204986.6 0 224929.1 0 3323332.3 3603009.8 524534 639086.3 0 263890.9 0 317632.2 172368.6 0 249765.5 232081.7 193897.5 629075.1 500413.2 156809.1 242508.4 331026.3 145541.2 202835.4 217096.7 1251208.4 0 4630822.8 4278704.4 4305534 3981668.9 3766679.2 3699596.5 196386.4 487992.9 0 176480.3 379609.9 104381.9 271549.4 1121730.5 312502.4 216601.9 329145.6 0 127989.9 133560.2 662404.9 172080.6 0 319483.6 305927.8 163953 3895111.4 3737759.6 221809 328599.4 861778.1 0 357917.4 164217.8 283380.9 395454.3 243322.5 496932.6 0 253503.1 123734 405846.2 643884.2 270484.9 1412982.8 249857.5 1836874.6 4233031 3576161 4699008 250987.1 391.214_180.3 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M-H;M-H;M-H Multiple NA;NA;NA 391.214 180.3 2;2;2 391.2254_184 854074.8 859383.4 881446.3 1002767.8 352786.2 546455.1 421351.3 572296.6 343674.7 1028414.5 549538.9 538490.8 413816.3 528212.1 573026.3 621946 609644.8 561266.3 849921.8 941158.5 822828.5 597572.4 394887.4 328705.1 668249.2 676058.5 0 405704.8 634554.3 450304 676825.1 626195.5 616872.2 697017.1 1075850.4 554497.9 350660.3 249785.5 566489.5 713384.3 848328.9 705526.2 633616.9 787869.7 938524.8 489563.5 727780.8 388986 570685.4 746291.3 967853.1 767945.6 441797.3 564645.2 339695.8 1172240.8 569719.1 428304 659428 179280.3 654010.2 605366.5 1209022.2 925732.8 733231.8 878466.8 631939.5 515558.3 429702.8 636516.9 616704.2 958243.9 397624.6 532145.8 927696.6 636694 484342.6 512515.6 826946.9 517381.4 718482.4 495708.3 797436.9 503625.7 524366.9 744329.7 560860.7 752506.8 700553.9 470280.7 611856.9 689475 375454.2 593602.3 416343.3 825712.9 709656.4 523276.6 508351.8 1021643.9 891941.8 709645.5 567839.5 433583.5 757973.4 643117.7 606181.4 628293.4 633045 765118.4 473151.3 461771.7 513480.8 466700.3 574388.6 584128.2 700312.8 592250.4 642029.2 528863.3 664585.3 556190.9 687505.3 553049.6 602954.3 1515725.2 686571.7 467516.4 473114.3 584430.2 664765.7 762614.8 658923.6 606724 600482.8 669698 447169.7 0 495899.8 623865.1 527671.1 714907 677864.7 427337.4 618082.6 1488810.7 796476.9 852227.8 674766.8 874161.1 598622.7 597305.2 484177.6 522590.2 1101044.4 659215.8 503844.5 416032.4 452392.6 697355.9 599029 434248.3 463853.9 511574.3 754546.4 1060426.9 508870.4 529219 478424.8 480258.1 455833.7 362528.8 700708.8 628064.5 804263.3 749810.4 546125.6 751381.8 859954.3 364445 545894.6 691124.1 596779.5 522099.8 959768.3 406975.5 853682.1 0 646013.1 353178.4 522578.4 351265.8 699804.3 811996.9 0 434757.4 928625.5 1193578.7 887828.4 1038352.4 586246.7 654198.5 629075.1 334463.7 581241.3 684276 501372.2 519927.4 415666.1 0 504380.2 536038.7 682801.7 534186 823335.3 531134.9 516893.8 549008.2 509761.6 508444.7 479874.4 508234.5 567713.9 936095.8 284255.4 681661.9 675792 641918.6 462550.4 874672.6 603429.1 1043740 511600.8 410207.7 0 468497.5 509526.1 866310.7 727139.3 550192.6 750945.7 850600.6 484742.9 611614.3 625844.9 900764.8 1356301.1 391.2254_184 C08924;C17791;C17799 Astragaloside III;Cycloaraloside C;Astragaloside IV M-2H;M-2H;M-2H Multiple NA;NA;NA 391.2254 184 4;4;4 391.2442_237.6 2778450 0 0 0 0 0 554709.7 343807.9 0 0 0 0 0 1242263.2 510827.1 0 0 0 0 2355090.5 1225505.3 0 442408.9 464501.9 0 0 0 0 124471.3 0 0 733772.5 0 2385291.1 1868510.1 1568159.6 509035.6 147964.1 123892.5 942342.3 0 0 808689.2 929068.5 0 426199.6 0 89438.9 0 0 0 0 0 0 805098.1 0 0 0 893793.8 138661.9 488614.9 1670304.9 113701.5 0 706046.8 0 347153.1 46436.5 497555.3 2568979 1215358.3 712833 383894.7 0 0 751336.1 428933.7 721561.6 3576651.9 2773397.7 390239.2 1148268.9 0 0 0 699448.1 0 542954 0 288285.4 470780.8 433221 102177.5 0 632851 2074777.2 3249032.4 321241.5 421675.8 0 0 715063.4 458321.9 0 2260565.6 1577729.7 213207.5 640948.8 556315 1645438.6 311286.7 0 0 0 903683 269715.2 1242435.3 399950.8 1072431.1 767169.3 429437.6 294698.8 0 993870 1005638.2 5422555.4 922330.2 0 0 905147.8 653912 260147.3 0 0 548082 0 0 0 0 1151354 0 0 350435.8 0 0 3053140.5 0 0 0 0 0 0 429434.2 0 1008614 0 0 0 0 142763.2 0 0 379195.3 195274.7 191733.4 3926504.8 257278.4 997695.8 1122127.6 0 0 727728.7 0 199544.1 0 0 0 1634454 983013.9 0 0 1017285 790864 0 1666636.5 0 750059.3 0 175848.3 0 112360.3 0 2533009.9 1415673.4 0 0 0 0 0 0 0 0 0 0 0 0 726267.8 0 0 0 301251.7 1235190.7 0 0 1387445.5 0 583631.7 0 0 0 0 920614.7 680902.4 0 0 1345982.5 258174.8 1231783.4 0 2617468.9 0 2087734.7 0 0 0 0 0 2057557.6 0 324852.1 0 0 0 0 0 0 828459.4 391.2442_237.6 C13674;C14581;C20777;C20778;C20779 1-Naphthylacetylspermine;13-Diphenylpropane;Gypenoside LXXV;Ginsenoside LXXV;Ginsenoside Rg3;Ginsenoside F2 M+Na-2H;2M-H;M-2H;M-2H;M-2H Multiple NA;InChIKey=VEAFKIYNHVBNIP-UHFFFAOYSA-N;NA;NA;NA 391.2442 237.6 4;4;4;4;4 391.2486_151.8 122631.1 338621.1 543565.1 631786 234302.3 101744.8 0 654045.6 473781.6 90887 39579.1 590489.5 0 0 0 69000.6 271956.2 249159.1 53128.5 74683 87697.8 0 57131.6 669806.6 40717.4 233607.2 0 0 0 65295.3 335919.1 721567.7 209823.8 0 0 155570 367754.8 59195.7 856018.2 148920.5 0 538882.2 35900.8 92319.8 141332.9 139822.3 74793 636696.3 109351.3 189022.9 633797 463540.6 308882.2 449900.4 168765.6 0 122016.5 115341 0 476205.6 333558.8 220707.9 0 212117.9 389998.3 0 71298 106843.1 0 0 167444 206357.5 0 457351.3 1244277.9 236078.1 202512.7 0 0 0 87181.4 0 0 0 0 69135 0 92916.7 520135.5 0 194919 65274.1 196775.9 387043.8 37534.5 57955.2 0 180069.3 189548 548200.5 1086105.6 107670.8 549125.6 165419.4 331294.3 477143.3 308244.7 47742 227063.8 17253 90448.8 117109.6 143037 34072.5 389073.1 0 178660.4 757699.9 124182.8 209047.6 512721.4 802153.9 120033.7 247071.3 219223.6 0 0 134564.9 36880.4 30266.3 53038.2 130569.5 310397 170023.1 33496.2 139625.8 410054.5 0 71092.6 322053.5 301028.9 0 380409.6 399456.7 273630.6 0 673107.1 436451.1 145664 116772.8 264099.5 211897.3 0 0 0 96829.8 0 776188.8 487864 0 0 886890.4 139229.7 0 94122.6 107823.9 0 151799 166984.8 123773.3 0 0 0 189164.2 131784.7 0 141116.1 0 217708.1 192527.6 130637.6 206072.1 136159.8 141653.1 200858.7 259767.2 129661.8 0 262917.5 0 1021853.9 229774.5 121313.4 179404.4 0 0 259212.4 605600.5 521756.7 1088679.4 347062.4 272199.2 0 640042 0 0 237125.3 337622.1 546264.7 132440.5 136096.6 136554.5 90895.7 48010.1 147385.7 0 582992.8 60350.3 0 0 613145.1 147376.8 415586.7 127411.8 442748.6 233549.1 13781.6 201900.6 0 38873.3 0 0 0 0 0 0 239509.6 401533.6 122166.4 223929.9 237710.3 74195.5 473465.4 285839.5 104515.5 150171.6 111162.7 391.2486_151.8 C13674 1-Naphthylacetylspermine M+Na-2H Unique NA 391.2486 151.8 4 391.2637_255.6 43451589.5 5023148.4 17023030 14188345 3656619.6 3899844.2 2231883 9586188 4940167.8 10300094.5 4946703.9 3743505.2 5385243 3296495.7 5367210.7 4093448.1 2735051.9 8761443.4 11375740.9 25701645.5 19438068.4 4500154.4 1678617.3 5319607.7 14684594.5 24791451.9 16647142.5 7359203 11874217.5 9498274.6 9049918.4 16815153.1 12161974.7 19788637.3 26700496.9 8187981 14405104.3 10333832.6 3011627.4 18334542.6 5576286 9744045.6 24886206.3 14609577.6 12396171.5 5883230.5 9556545.3 2917433.7 18375434.3 18063166.5 5592785 7340979.8 29358423 24767394.8 10373835.7 4936410.4 8139826 8775319 10982317.9 13205073.3 13703507.9 20320682.4 5185931.3 5396625.9 8519563.9 25938225.3 456529 2986076.8 9620706.1 14326686.8 15960655.8 16690773.3 3527038.4 7361459.1 20988141.7 18693331.7 2481394.7 6467186 29580962.2 21789208.1 9676834.4 11990839.3 18244123.6 6293099.3 0 1059888.1 2475814.8 2398117.6 15890375.5 6332549.5 4196460.1 3680849.8 2926022.9 6104015 13183732.6 22299154.4 25175145.3 12492710.6 12518161.6 3180636.1 6248172.7 11839689.9 11705803.9 5782586.5 24225940.8 15382076.8 9709845 12064796.2 12607647 20177952.8 6347594.6 8140279.9 7164194.4 6601092.7 8616919.2 5070332.6 13862521.1 8878171.6 14560628.3 6892945.2 6810747.8 9590844.5 6264372.4 13543080.9 7448495.4 53406705.8 20465222.6 6626520 8730765.3 10092981.2 6876795 8955000.5 7581498.4 8756799.1 8051631.2 12510434 9340226.1 0 7139868.1 14167772.8 5954064.6 7375282.7 7049734 5087677.9 8283195.7 40658094.4 17464787 16450399.4 5835274.1 3373834.9 12576579.9 11785574.8 10218134.4 6786494.4 34428238 6271741.2 7698961.2 7247294.9 5165708.8 16032257.9 6081246.7 5018177 8817226.9 11622415.7 12686489.8 39130570.1 8188566.5 14760768.7 18664380.8 3171275.3 7387425.6 4411179.9 5724483.1 19491032.5 16933501.3 4536401.7 11716628.7 11321063.4 15948008.1 4634796.1 4937759.8 5985316.7 7743656.8 6570523.9 17506084.5 5799552.8 11771180.2 4950451.6 5147430.9 6236684.5 3603251.5 6562650.9 17848310.4 18405756.7 13459058.4 4769328.6 34086588.2 29959130.7 2284607.8 7236334.8 16735919.8 17823278.1 8996281.1 5995369.5 6741975.3 7568719.3 14058132.9 8844664 4754906.1 6373926.2 10333811.3 12324009.7 6284652.2 6468603.8 16549922.4 5396051.9 8097646.8 8046778.1 7794441.3 6716611.2 8831997.8 11220850.1 16622536.3 15924856.5 5482509.4 27039101.2 9580136.3 10740414.9 9573013.2 30119587.3 9986134.1 33983474 7029226.3 5417865.7 0 4494848.6 5900922.4 42003362.7 7740413.6 6421763 4409532.9 6046751.3 4147988.3 12131139.7 11213431.4 4066953.4 18438026.5 391.2637_255.6 C17486 Coryneine 2M-H Unique NA 391.2637 255.6 4 391.2703_193.6 0 1145036 605124.7 801780.2 1057822.5 1344291.6 981846.3 785890.9 1185504.3 895057.9 718084.8 941180.2 979787.2 1027184.5 1117234.4 1040312.6 1028483.8 1133637.6 1031726.6 884957.1 1081720.8 818671.9 1022899.6 1184674.6 1250678 905051.3 0 1220281 1195602.7 1098861.9 1186016.7 989686.2 1111227.5 918374.4 927238.2 692647.1 932450.9 962786.5 1036064 1252319.6 797955.1 881891.5 846772.4 1009367 933045.2 1099435.4 915877.7 1019645.1 832948.7 760012.2 1039579 801332.8 754818.5 994333.3 822222.8 996191.4 980480.6 1172701.5 1471773.5 1181917.4 1008605.2 1125657.7 916039.7 1072677.3 861595.4 1051982.1 903706.4 974398.5 1193486.2 1040298.2 1013477.5 1178905.4 986165.1 910509.8 906572 848438.6 1017146.3 1065478.8 901470.8 1242418.6 1197387.1 965891 1206690.1 818961.3 996891.4 647315.6 1000339.9 868990.8 1189309.6 916426.8 1112298.6 783646.9 981157.2 1286323.1 1004052.4 876394.7 1168920.8 739003.1 731838.1 955819.4 861926.6 789681.1 758345 1037468.5 1178582.1 828344.7 956765.7 1019580.2 1097944.6 1006889.6 1078742.4 978851.9 1017625.7 1051966.5 923263.2 1000392.6 976670.2 1111073.6 1193307.4 1066803 1092737.5 1009148.5 977633.5 862280.2 974674.2 931431.5 1088739.8 1209446.4 1028023.5 1073542.5 1004369.2 875236.4 900016.7 918841 1225851.6 1625964.1 1101282.1 813066.1 1046140.5 806402.7 780702.1 972473 1265947.6 794866.7 1180089.1 991246.2 794197.9 848891.7 949104.7 526717.8 681880.2 698246.4 1179837.5 1129762.5 1416663.5 1257606.2 1143814.3 1198234.7 1112736.4 1003415.7 1024891.8 983636.8 1074353.3 1189773.3 880148.9 1195053.3 1066406.9 976221.6 1063133.1 979747.6 1017042 898344.6 941655 732907.7 801884.1 979128.8 985294.3 889341 934803.8 1145632.5 980762.5 1111210.3 991852.5 1041049.1 785003.8 1014940.2 1230031.2 953193.2 906872.3 997153.2 971944.6 1269958.8 875876 955486.3 1057543.9 1048649.4 1087741.2 825931.7 843371.1 905471.8 796998.5 832782.6 955694.9 929866.9 1161900.3 1029094.6 1193338 1178261.9 1212514.9 1041545.6 1209472.4 922618.2 976823.9 1099813.1 962706.7 923148.9 866106.5 973740.4 1020857.9 1060011 922549 999217.9 810576.9 709901 793503.9 1002618.5 1011617.4 714459.1 1068676.4 895452.1 989177.7 1504399.9 1017849.2 997953 819631.6 764473.8 1065765 1383769.6 939361.5 973113.2 1141752.9 1045235.1 1117723.2 910603.3 802744.4 1002672.3 1121098.7 391.2703_193.6 - - - - - 391.2703 193.6 4 391.2855_113.6 19646968.6 21266262.7 21183969.5 20735105.4 9004139.2 23298986 16362147.3 27349269.6 25902547.3 0 710909.7 19897677.8 6684124.4 5917557.2 16776120.4 14409558.3 0 11856576.5 28652177.9 6176219.4 2687223.4 16164913 10964908.2 36186923.8 6260597.1 22821643.2 23289496.7 23887157 19077419.7 600621.3 0 39784026.5 16123392.5 4195841.1 16179214.2 9258996.2 28422600 2096035.4 15474119 11138310.6 12200745.8 18807746.7 15270426.2 14338700.5 1763273.9 23632994.6 16857297.5 3942018.4 18194929.8 22557571.2 20325075.8 15529309.9 16933330.8 16754199.7 34301947.7 6943104.2 6079913.2 6670064.6 4408937.3 19406184.9 8175573.9 38479532.8 7365930.9 35680361.7 13102830 18913860.2 30128376.5 14695335.3 4760952.6 3815971.1 45390138.4 14576843.2 9740066.6 8722387.7 15921856.2 16721394.2 22962384.3 10984611.9 16826081.8 12857094.7 4939046.2 18409451.9 5734181.2 7254182.7 13458019.5 28879679.3 10563813.3 4305798.2 48048964.8 5246165.7 26065655.7 3928951.9 18063368.1 8717129 7386456.2 8253336.1 8171572.7 15578966.6 14863941.7 16355742.3 18570501.6 18859171.3 18851150.9 25981323.1 4746308.5 20245515.3 25049995.9 5081088.6 4962456.6 31433104.1 5933451.7 38525369.6 6523533.2 17050841.2 3865330 5864313.9 35719800.3 10256330.3 7134810.9 18548759.7 19243207.5 10702881.8 9244430.9 19983881.9 10716345 7521501.5 25182205.9 6844478.2 2032809.6 18652077.3 7274551.1 9985556.1 11168777.1 53168201.8 6881075.3 13928313 21456968.6 0 17370813 2941790.4 6521366.1 6055969.9 20757777.5 4337074.9 8882551.2 10085177.9 22924041.3 23175505 22706353.5 21871694.3 23325836.8 15169578.6 32985432.9 15132460.7 22091219.4 12299899.1 19116228 22804808.3 13944300.9 5828202.3 4461059.7 21709701.2 9914212.9 2432257.6 31250584.3 16006679.2 4339045.7 8110122.2 9904736.3 22892147 2113724.6 2985810.4 4284507.7 22533728.2 14099651.1 8465614.4 13633880.1 7713363.7 8410415.9 10703298.3 5931232.2 3858506.9 8661025.2 9431940.9 37315944.2 17139721.3 8319242 3581840.6 10914209.1 12871202 15073135.4 18079334.2 46313135.9 35837307.8 1429449.1 10328452.3 28549329.3 27366637.7 22937040.4 17749713.2 14220257.6 15695435.2 10643083.8 8444906.7 21856328.4 12348452.8 25876838.2 13574400.6 7175551.6 18358109.4 18276074 15664500.7 61678556.5 4203327.8 9601052.6 5476713.8 10360802.6 13188684 7463372.9 22085655.7 7473285.7 23454154.8 16015750.3 15431593.2 6326013.9 46783467.1 8252921 9916565.2 9789592.8 8295663.2 13137813.4 10226336.4 10112270 10394803.5 0 5260440.2 14830270 39848861.4 15006700.6 12415474.1 14081189.9 5043765.4 6930882.2 16165657.2 15919458.5 19131271.8 18929173 391.2855_113.6 C02528;C04483;C07880;C15515;C15517;C17646;C17660;C17661;C17662;C17664;C17687 Chenodeoxycholate;Chenodeoxycholic acid;3alpha7alpha-Dihydroxy-5beta-cholanic acid;Chenodiol;Deoxycholic acid;Deoxycholate;3alpha12alpha-Dihydroxy-5beta-cholanate;3alpha12alpha-Dihydroxy-5beta-cholanic acid;Ursodiol;Ursodeoxycholic acid;Ursodeoxycholate;3alpha7beta-Dihydroxy-5beta-cholan-24-oic acid;Murideoxycholic acid;Murideoxycholate;6beta-Hydroxylithocholate;3alpha6beta-Dihydroxy-5beta-cholanic acid;Hyodeoxycholate;Hyodesoxycholic acid;6alpha-Hydroxylithocholate;Iodeoxycholic acid;3alpha6alpha-Dihydroxy-5beta-cholanic acid;12-Epideoxycholic acid;12-Epideoxycholate;Isochenodeoxycholate;Isochenodeoxycholic acid;3beta7alpha-Dihydroxy-5beta-cholanic acid;Isodeoxycholate;Isodeoxycholic acid;7alpha12alpha-Dihydroxy-5beta-cholanic acid;7alpha12alpha-Dihydroxycholanoic acid;Isoursodeoxycholate;Isoursodeoxycholic acid;3beta7beta-Dihydroxy-5beta-cholanoic acid;3beta7beta-Dihydroxy-5beta-cholan-24-oic acid;Allochenodeoxycholate;Allochenodeoxycholic acid;3alpha7alpha-Dihydroxy-5alpha-cholanoic acid;Allodeoxycholate;5alpha-Deoxycholic acid;3alpha12alpha-Dihydroxy-5alpha-cholanoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N;InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N;InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N;InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-N;NA;InChIKey=KXGVEGMKQFWNSR-MFSKYVBHSA-N;InChIKey=RUDATBOHQWOJDD-JGFDLHJZSA-N;InChIKey=ZHCAAZIHTDCFJX-QLEQUTGBSA-N;InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N;NA;NA 391.2855 113.6 2;2;2;2;2;2;2;2;2;2;2 391.2881_220.6 2240725.2 996452.2 957146.4 899191.6 1756664.1 1782568.2 1232755.7 706755.2 575349.4 2014357.1 924473.7 0 1213095.6 1507380.2 1182155 1228635 1094879.4 767321.3 1633346.3 1824429.5 1533427.1 863015.1 1314703.1 1354507.2 800378.4 2129872.5 1065982.3 844860.5 2222806.5 1048532.6 841311.7 1140823.6 1151139 1019568.3 1962279.2 1511321.9 2130953.1 1823543.7 1186123 1907878.9 1488927.2 1542398.8 1654488 764516.4 1790789.7 1981757.1 1311960.3 1334585.1 806625.9 1471165.2 920901.6 1162827.3 1334195.9 1400714.5 0 1435868.8 1011086 1277252 1912714.6 1191280.1 1402253.3 2148510.3 1159002 0 0 1378165.4 2347880.2 916719.3 1559153.8 1591562.3 0 1454621.8 773451.5 0 544202.5 0 1251519.7 1590513.7 0 0 1693335.6 961341.8 0 879298.3 0 0 0 1281878.7 0 0 0 2371565.2 0 1174935.6 461926.3 0 846744.7 0 0 0 0 0 0 0 1772254.1 0 0 0 1783474.3 0 0 0 0 0 0 407297.1 1349408.1 1826945.3 0 1113638.9 0 0 2264848.8 0 0 654209.9 892181.1 1961130.6 1032171.8 1742716.9 0 0 1914749.9 1857561.5 1264664.1 1730070.9 1358416.2 592839.8 1767029 1909737 1673058.2 1475779.8 1317746.7 958254.2 1616902.7 1361326.1 1154276.3 0 1272293.6 0 903722.2 1752344 1403617.3 1737848.2 846946 1384927.9 1755756.3 0 0 2020970 1634724.8 1619059.9 1931697.7 1499241.9 2265559.2 139633.3 968554 1551293.8 0 1625665.4 1195727.8 1140262.3 1615778.4 1369738.5 1408708.9 1362978.8 1308166.1 1726923.4 1756065 0 1507208.7 0 116229 1805571.7 0 923943.4 0 1802526.1 1445303.7 658446.8 0 781660.6 1239728.2 0 1525491 0 0 1225700.4 0 1532440.5 2215761.3 2302344.9 2004057.8 1001129.7 0 1962022.8 1634226.5 1824369 918632.2 1098781.6 1876026.8 1296009.6 0 1329473.8 1589830.5 1123508.8 596394.1 1720097.7 1052697.1 0 1595753.7 0 1440866.3 0 1129535.2 0 1416356.8 1216784.6 644066.4 0 1073582.9 1283246 1178155.6 681131.1 2048922.8 743648.4 1316375.6 0 0 655152.4 1813283.5 1490663.8 598608.3 0 1322090.9 0 0 391.2881_220.6 C06545 Conessine;Wrightine M+Cl Unique NA 391.2881 220.6 4 391.2971_249.7 47871201.9 82722738.7 39381616.8 60094502.5 66158522.9 88667768.6 61839540.5 61651389.3 78589194.9 72994551.8 59809513.4 72098098.9 76952323.1 79576255.9 74995160.2 76886865.1 69540639.7 67384661.6 76163656.7 76837188.9 72907905.8 82101202.8 77742448.2 73792814.2 97189333.9 70713123.4 66230794.3 91505156.9 99874675.8 74595370.8 95587758.3 71546372.4 69372235.1 71467867.3 78974472.7 76180837.3 86750525.5 91883778.5 82254162.6 68404111.1 86914547.5 76772486.3 84935998.3 71641306.4 79791086.4 88412231.3 76280017.5 68913195.5 70472315.3 68703733.8 67386585.8 76198560.2 63549985.9 60908245.3 91661063.7 81081143.2 86604534.9 86367285.9 94902323.5 77874570 78222107.3 94149935.6 76152163.1 90154132.6 72772631.4 93406481.9 67715364.8 79271675.8 75255071.2 79736912 83515698.2 73392132.8 77247995 78167097.2 65696048.6 61309437.6 71252306.6 82448684.1 76425953.4 85479996.6 89247543.6 70499393 88512451.6 67456875.7 61342700.2 61903819.6 64016000.7 59902679.4 102827820 67261059.3 86666489 73037546.3 72153123.7 80750502.6 72938711.3 65502378.5 78695569 52367776.3 53042833.1 52634010.2 68174436.8 63049426.7 61069325.3 79282660.1 71748854.7 69922002.8 73033022.8 74230244.9 72910333.8 78704977 80099804.3 75616678 73065240.2 77081316.7 72375223 70697863.8 77631796 77422844.7 76219491.5 72836658.5 83524735.8 74926531.1 70971614.9 65138143.6 71391559.2 74813246.1 70030401.7 80367557.8 83207363.9 75665268.1 72559129.2 72718808.6 71337727.5 75838910.7 81584375.5 118017627.8 84414517.2 34714232 76210114.8 70921686.8 79037999.3 75100558.5 83437010.9 80255399.1 87402768 75202403.6 73801752 73655984.3 66055840.1 49639129.2 41401850 53093030.6 96177984.2 92715867.3 90201028 89301818.2 90610097.2 79852647 86195537.3 81205666.9 77240284.8 74020514.7 76969238.7 85908941 84860163.8 76981964 78963047.9 79073225 78620789.8 77013364 72980137.1 66799110.7 76731229.7 58469515.7 66116113.6 78573586.5 75814205.4 81827362.9 74249504.3 71365926.3 72356115.2 77394779.7 71732776.6 77647986.2 72863825.7 80367751.8 85354710.1 72054247.9 66206983.6 68558206.4 74426434.9 89012838.1 69215616.7 68885513.8 85340196 74170455.7 87620767.4 52426326.2 46214463 80784546.8 61920623.5 63632003.8 79851240.8 77571035.3 78446612.4 80360003.9 75641320.7 82719435.1 76319173.3 88242452.4 91420660 76180584.2 74902828.6 90196970.8 76543498.2 76783715.2 64646592 79643671.2 81148939.1 80130994.7 67945062.6 64719736.4 63022056.3 62929075.4 71068154.8 69076050 75856874.9 70957830.3 83208272.8 78702817.1 78788033.8 77311829.2 80155051.5 68309505 31955733.2 66292945.8 96825600.5 85949160.8 71470003.5 75949816.6 87162141.2 78629239.7 79736244.4 49817234.5 51984030.3 68493635.4 78312361.1 391.2971_249.7 C03049;C14154;C14155;C15119;C19623;C20738 13-Hydroxydocosanoic acid;13-Hydroxydocosanoate;beta-Tocotrienol;gamma-Tocotrienol;B-Norcholest-4-en-3-one;22-Hydroxydocosanoate;6-Geranylgeranyl-23-dimethylbenzene-14-diol M+Cl;M-H2O-H;M-H2O-H;M+Na-2H;M+Cl;M-H2O-H Multiple NA;InChIKey=FGYKUFVNYVMTAM-NTZRDTQNSA-N;InChIKey=OTXNTMVVOOBZCV-WAZJVIJMSA-N;NA;NA;NA 391.2971 249.7 4;4;4;4;4;4 391.4267_134.7 0 57464.6 59900.5 92612.9 0 20952.3 0 103666.9 0 0 0 36838.8 0 0 0 0 0 0 96290.8 0 0 0 0 105254.6 0 38173.9 0 0 0 0 0 77087.1 0 0 0 0 58448.9 0 0 0 0 0 0 0 0 30938.2 0 0 0 0 44799.2 9219.4 8884 0 74015.1 0 0 0 0 13064.3 0 151141.2 0 119845.1 0 13525.8 102958.9 40317.6 0 0 287806.6 28806.2 0 0 1688.4 7135.3 42622.6 0 0 0 0 36974.8 0 0 0 40438.3 0 0 342482.7 0 32498.4 0 17053.5 0 0 0 0 0 0 11186.6 4800.5 162277.2 0 63617.7 0 38314.3 33607 0 0 41453 0 96049.9 0 0 0 0 48652.9 0 0 107109 63843.3 0 0 0 0 0 0 0 0 43851.9 0 0 0 187253.5 0 32740.3 71633.4 0 42536.5 0 0 0 37941.3 0 0 0 0 30132.8 0 0 0 0 51882.5 34996 13815.1 0 7014.3 0 0 0 0 0 0 0 105785.8 0 0 0 49216.3 75141.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138750.8 60484 0 0 0 0 0 64516.5 114482.3 79615.5 0 0 0 41989.1 69954.4 8702.5 0 0 0 0 12365.8 0 36558.7 466310.1 0 36458.1 24475.7 23866.5 83039.6 0 0 0 0 20368.4 0 0 0 22072.6 0 0 0 28802.9 0 0 0 0 21513.7 0 0 0 0 0 0 23562 23069.4 0 0 0 0 0 0 354738.4 0 391.4267_134.7 C08387 Octacosan-1-ol;1-Octacosanol;Octacosanol M-H2O-H Unique InChIKey=CNNRPFQICPFDPO-UHFFFAOYSA-N 391.4267 134.7 4 391.8702_135.6 125311.6 0 0 0 242330.2 378204.2 412534.4 346723.6 423731.9 518706 420380.6 320747.5 332352.6 400018.1 500033.5 481612.2 384973.3 356464.5 267103.9 124794.9 531878.3 309457.4 414561 405057 421699.4 0 0 276062.2 288287.1 394534.3 380519.3 287419.2 393315.9 395248.3 298576.1 473825.2 479820.8 381503 342330.6 213509.3 453447.3 268723.3 355987.3 473916.5 390704.4 312251.7 348593.4 261322.1 0 66708.2 0 0 0 0 539832.6 313703.6 308541.2 399308.8 270486 210632.7 200458.6 403506.5 401437.2 458469 375777.3 392914.5 554028.6 529842.8 235660.4 428290.5 316324.4 358771.5 178927.6 369000.3 0 0 528025.8 457691.6 456246.1 310069.6 324485.3 268464.1 261624.5 225387.8 493958.7 308181.3 434623.6 263336.8 181121.9 324306.8 227082 340799.9 384195.3 401781.2 258212.8 280468.7 279221.2 0 0 0 0 0 0 387435.5 488741.2 255321.3 333292.3 354247.3 437270 317527.3 461285.2 245194.8 518048.2 312872.2 459119.5 391610.3 425123.4 510379.2 406461.1 532658.6 505831.7 307247.5 428575 0 445764.8 343517 416540.5 299736 354934.7 203917.2 208402.2 417082 292798.5 395955.1 319425.4 375948.5 164412.7 265755.4 297712 345837.2 330877.8 405431.8 396859.4 118027.7 356157.7 326947 223421.7 123699.6 0 0 0 0 186008 377089.6 291710.4 309541.4 280618.1 488501.5 360564.7 334631 336029.4 234586.8 378864.8 558551.6 300475.8 369914.9 618417.4 600567.5 402108.3 248085.6 431986.6 384072.4 222703.1 0 0 416646.6 318559.4 216186.7 352552 340113.9 347073.4 344531.4 405562.9 376839.8 284419.7 357135.7 420863.6 272357 336980.3 228709.6 364168.1 470566.7 322294.6 449868 394241.8 130630.6 197037.8 0 0 0 0 0 471117 329205.4 178002.7 417158.2 196839.5 265517.9 271914.1 304660.8 306637.1 386003 186085 462623.6 226839.5 330749.7 322876.6 355958.4 336342.6 508326.6 425867.3 300122.8 0 0 299661.9 232444.3 255998.7 490529.5 382734 379654.2 497637.9 411293.6 403350.7 415018.8 243758.2 371551.1 396012.2 303057.5 165365.8 475386.9 248352.8 549705.4 552868.3 0 0 0 372017.2 391.8702_135.6 - - - - - 391.8702 135.6 4 391.8871_145.2 499375.5 0 0 0 98785.2 334777.1 211447.2 198687 151568.2 321275.1 306620.9 96748.4 116880.8 317849.6 158260.9 92670.5 304334.6 276541.3 198118.9 393422.1 243519.8 403348.1 117110.6 426389.4 37316.2 0 0 310970.9 358123.7 320493.9 74392.9 213858.4 287219.8 300810.4 361573.5 137943.1 388731.7 221222.2 299778.6 152127.2 193620.8 30786.9 345568.2 134514.9 230472.3 205751 109206.6 289239.1 0 0 0 0 0 0 429408.1 0 9024.6 0 254693.1 379713.8 172339.3 296678.5 282490.6 0 331101.7 259028 117088.5 379548.3 156831.8 0 120972.6 282819.2 274216.2 230363.7 0 0 153640.3 319942.3 56340.2 323457.2 283203.4 235681.7 194852.8 150950.1 194669.8 307085.6 213440.9 32992 0 367601.3 194681.7 93329.9 0 357524.9 210440.1 449081.5 0 0 0 0 0 0 0 0 283221.3 137621.3 372033.7 175663.1 325104.6 225240.6 167184.9 296982.3 177701 139273.1 361526.1 140337.4 240247.4 190696.8 198771.8 77913.1 275384.3 199033 271400.8 0 147175.7 185258.3 0 151734 153858.6 308344.3 224765.7 157237.5 106554.8 132701.2 208615.5 259640.7 195903.4 749877.2 138642.7 273199.9 281191.9 271499.5 124288.6 237134.3 277863.7 298971.3 0 0 0 0 0 0 184046.5 297679.9 615809.2 285633.5 326543.8 120393.4 196677.5 100124.8 390878.2 301653.1 226691.5 144925.4 395095.9 362501.8 271683.1 284256.1 353826.9 289926.8 133910 297458.8 283678.7 0 48753.5 112806.8 169425.3 44699.4 147289.8 147774.7 200808.3 205904.9 413345.4 210963.2 140630.8 318622.8 47203.4 171421.5 284884.6 403289.6 221958.9 479523.5 117708.5 151179 316631 213030.6 0 0 0 0 0 0 191115.9 218090.2 193784.2 217658.7 319380 340268.9 206372.7 107066.1 0 237407.9 0 333491.2 33495.8 300018.5 300478.5 231006.8 370346.6 331092 205995.4 210580.1 0 0 389248.8 129701 82712.7 134517.1 219478.5 259588.8 291093.1 177170 236234.9 219958.9 775474.8 131645.4 152927.1 166001.3 170527.6 233045.1 200658.4 369613.1 201557.1 0 0 0 303823.8 391.8871_145.2 - - - - - 391.8871 145.2 4 392.0073_25 2078515.6 6640810.7 1313398.2 1731180.5 3808736 3679406.3 2681754.9 3666390.4 3380359.5 4403116.2 2561001.5 4234555.7 2704467.4 4219210.5 2007761.6 4093743.7 3498195.3 4080204 3466460.2 3722293 4134802 4124621.9 2888662.5 2004637.9 2343934.4 3918827.3 8829792.3 2644903.6 4310787.6 2882379.1 3997446.6 4804921.8 3140096.7 3330018.1 4983292.7 2465132.2 3004010.7 4412809 3788092.1 4194791.1 1387274.9 4107904.7 3435317.3 2921988 4200192.3 3673179.9 2884454.2 3484195.3 1882939.3 2903103.5 5582554.4 2855581.3 2248143.3 1818992.5 4269100.4 2848801.3 3881140.5 3861209.4 2549573.9 4143191 5141984.6 5218146.2 2920874.1 4095300 4720549.1 4238236 3613272.3 3362979.5 3191640.2 4232414.3 5310617.8 3481812.6 3346811 8718995.9 1958839 2167875.6 2834670.7 3225970.6 3079421.9 3287257.8 2487262 3255991 4037710.5 2963460.6 3770138.1 4112050 3891459.3 3692978.6 4205102.5 5923320.6 4834266.4 2288510.1 2404688.9 4789277.7 3800224.3 2735123.9 670894.8 2324068.5 1978628.1 1958281.9 1604371.2 1510356.8 2449421.8 2261838.7 2951133.2 2497320 4380760.2 4128970.4 1689378.9 4573200.8 3255283.2 5247577.5 4208712.1 3273470.7 3121182.8 4461024.5 2800157.2 4873621.5 4519931.5 2605110.5 3015436.7 6607247.7 3744188.3 1891140.3 5127675.1 4074093.3 4145154.7 3485047.4 2499914.3 4187635.8 3382826.6 4191990.8 6498887.4 5776704.4 3191698 2992735.4 3715339.6 1803382.8 2331190.7 2628645.9 4165846.2 3908149.8 3481713.5 4835386.2 3984561 4182897.6 1760069.6 2011268.3 1598276.9 1293087.2 4726510.3 1618259.5 4187354 1489474 2366763.9 2801412.7 4344309.7 3766302.6 4066301.5 3775520.3 4531294.5 5120861.5 2553127.4 3338441.3 3649.8 4842739.2 2776693.5 3530892.4 4287820.9 2623664.3 2889739.2 3387796.6 4428899.2 1583095.1 1738564.4 2198325.9 4015959.2 3468558.5 5220758.4 3473282.8 4342684.6 4584326 3240209.8 3292130.9 4437953 5421383.3 4383424.8 3493257 5365915.5 4923541.1 3592146.2 4965752.3 4415967.3 5030575.4 4836833 3698713.7 2704003.1 1712985.4 1363935.8 1938904.5 1955691.5 1869062.3 5714504.9 2390039.9 3755255.4 3455085.5 3825084 3867299.6 2971037.1 2080388.3 4846291.8 6674059.8 4536256.1 3273090.1 5511340.1 2274823.3 4005185 3501247.3 2945343.3 3843710.8 3213363.4 5280804.4 1676562.3 1663938.4 2988025.5 5973640.8 3744033.6 4195651.6 2608721.1 3018912 3743633.4 3215267.7 5996202 2794955.3 0 3353196.9 2689277.3 4942709.8 2117846.1 4867415.3 4210730.2 4185013.1 3267555.6 1486986.1 2337605.7 3656108.3 2801250 392.0073_25 C10837 Turgorin M-H2O-H Unique NA 392.0073 25 4 392.1168_44.1 637082.4 0 0 0 281189.9 609402.1 837379.1 332655.5 396270.4 0 0 0 196895.7 315295.1 1201578.6 255384 0 329282.1 820991.4 130988.6 0 366998.6 887741 0 464057.5 0 0 588859 0 0 900393.2 437921.7 1053461.7 250739.8 1035806.6 916590 0 417078.2 837276.4 696124.3 20408.9 0 1322652.1 156574 0 1001923 193376.6 671512.7 0 0 0 0 0 0 415318 1344293.2 224514.7 303732.6 503621.1 143867.7 438656.2 404835 1043560.8 614263.5 1272006.8 469111.4 0 198363.9 570401.1 1077214.7 532909.7 0 602401.7 1022766.2 0 0 0 388510.1 284587 401101.6 0 324270.3 415567 829280.9 360003.1 256413.9 261919.5 255426.6 145125.1 0 1350217.1 0 1103319.7 1108831.7 826266.9 206490.1 232176.5 0 0 0 0 0 0 0 0 0 186265.7 0 0 0 523437.2 810793.2 565143.7 160120 0 772084.2 895982.6 359116.7 649434.7 0 424029 681793.8 330467.3 0 83004 919809.5 546174.4 231058.7 0 0 223980.7 1511107.4 613024.6 1318461.8 450701 1307861.2 225652.1 0 131755.3 0 234386.9 1084732.3 368412.2 205384.2 404000.7 726900.1 0 0 941612.1 751011.6 0 142754.2 893310.8 0 746754.1 652458.8 176026.6 714061.1 605150.4 336514.2 870552 581030 108170.9 223149.4 109542 1876193.7 231466.2 599287.5 255926.3 212560.9 94940.7 110141.1 537713.8 256451.4 209973.5 1002756.7 227508 230892 619129.9 949815.4 246630.3 1081772.9 757458.6 1027141.7 1192664.8 968472.9 384838.1 487451.2 453698.2 625475.6 525814.1 859504.8 1134097.5 739503.9 700398.2 979524.6 253172.7 443573.8 0 0 0 0 0 0 691150.8 0 330314.6 198930.3 729944.4 1021639.5 0 351006.4 656931.6 403696.5 310632.9 193108.3 852000.6 0 198850.3 636506 577751.1 297774.5 0 0 486747.7 1490951.8 0 209035.3 708595 618778.9 0 599486.8 366063.6 700555.8 0 340169.9 111494 1458003.7 1546075.3 229653.3 981366.8 345484.2 438987.2 0 0 0 372861 392.1168_44.1 C05316 Dihydromacarpine;1314-Dihydro-57-dimethoxy-13-methyl-13benzodioxolo56-c-13-dioxolo45-iphenanthridine M-H Unique NA 392.1168 44.1 3 392.2158_71.6 0 354968.9 221797.1 208365.3 0 0 158785.5 171432.5 297713.7 274052.9 3056035.1 0 0 133041.5 0 0 0 0 190630.3 0 0 0 158473.9 358774.6 0 204073.7 262679 0 0 1766565.3 0 0 322513.3 0 187636.3 303202.9 198322.7 0 0 232267.8 0 0 0 0 779509.5 0 0 139504.7 222067.1 285806.6 339451 1037320 0 0 0 0 157729.8 66216.4 0 0 0 650497.5 0 0 0 0 0 0 0 0 519910.7 0 0 250028.7 0 31580.4 0 0 0 0 306175.8 0 261123.6 0 0 0 0 0 0 0 0 116710.5 0 704656 0 0 0 196583 372136.2 1038953.9 765188.3 191049.7 105874.2 0 15291.3 392702.5 0 0 0 0 0 0 0 0 888581.6 0 456986.4 1535650.9 694377.2 0 0 1249780.6 47518.8 219203.1 1512277.3 0 101699.3 0 526773.8 0 0 0 0 116890.4 0 0 0 0 0 0 0 0 0 0 0 0 448064.5 387402.5 1123201.1 916759 334839.8 233918.7 0 403216.5 0 0 0 0 0 0 0 0 0 0 183621.9 0 0 0 767354.9 13945.9 0 0 0 662614.3 227774.9 0 0 0 0 0 0 0 0 404038.4 0 0 42531.6 0 0 0 0 0 0 0 11839.1 0 748603.9 593322.8 665055.7 1186455.4 435246.2 335880.4 93179.1 0 0 0 426311.8 0 147455.5 534091.8 20963.2 20563.7 0 0 0 0 61513.2 274436.4 0 0 0 0 294928.5 415963.4 0 0 982363.8 0 2083493.6 0 63958.9 0 0 1075132.3 0 0 0 376211.1 348359.7 0 0 0 2616.6 391107.5 257630.4 1066634.3 0 392.2158_71.6 - - - - - 392.2158 71.6 4 392.2183_177.6 0 696218.9 579472.6 547267.6 0 0 45995.9 58120.9 373420.2 181985.5 265008.9 0 0 0 0 0 0 0 180815.7 0 0 0 291935.9 312388.5 0 663296.6 555690.2 0 0 446547.9 0 0 390963.1 0 62141.1 253835.7 184546.9 0 0 717738 0 0 0 0 199537.5 0 0 43816.5 638187.5 606369.3 834301.4 643838.2 592862 564116.2 0 0 67616.8 271544.1 0 0 0 210735.5 0 0 0 0 0 0 0 0 64957.9 0 0 122656.2 593051 577266.4 0 0 0 0 444004.3 0 224803.5 0 0 0 0 0 0 0 0 676853.9 0 0 0 0 0 533711.9 501527.3 659397.8 684497.9 543998.2 541735.4 0 735181.7 798175 0 0 0 0 204841.5 0 0 0 162446.2 0 121338.2 344717.3 453763.5 0 0 157607.8 41001.2 610208.9 138274.8 0 0 0 233211.9 0 0 27137.5 0 450048.3 0 0 0 0 0 0 0 0 26736.7 0 0 0 587697.8 669190.8 491835.7 590980.6 410706.3 499267.1 0 0 0 0 0 0 0 0 0 0 0 0 218125.4 0 0 0 254415.6 0 0 0 0 474384.7 494009.8 0 0 0 0 0 0 0 0 139834 0 0 322832.9 0 0 0 0 0 0 0 31049 0 710025.1 685588.2 732204 653818.8 484941.1 502659.5 0 0 0 0 209223.2 0 190873.2 116505.1 0 105416.8 0 0 0 0 494825.2 0 0 0 0 0 551590.7 598104.5 0 136213.2 139053.2 0 143340.2 0 1044317.8 0 0 246162.9 0 0 0 108978.2 216009.5 0 330688.6 0 0 609182 578907.1 775362.2 0 392.2183_177.6 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 392.2183 177.6 2;2;2 392.2287_184.3 334267 110932.5 381033.1 852102.1 25766 220415.7 212283.4 90990.7 395277.6 190557.3 0 77106.7 60576.5 102272.4 92529.5 102724.1 95761.6 73350 270465.8 190053.5 217650.7 95664.8 41106.3 667173.5 100649.5 702918.5 0 97738.2 176394.1 0 111216.8 51932.2 85613.2 149456.9 231270.9 167494.8 756919.5 19333.3 40072.5 130304.4 51581.8 97736.5 111330.3 407229.2 117389.8 31389.6 146604.1 68013.7 278490.4 0 192765.8 197868.8 0 67504.5 0 521674.8 92683 20789.4 384055.2 106287.2 66116.7 134166.7 425865.4 281318.7 703767.4 250485.5 133392.8 94192.4 140716.5 145664.7 211452.7 195334.3 119327.8 101556.2 512139.1 133054 113700.5 114435.5 177481.9 94163.5 207329.6 92706.8 191332.8 38056.5 0 124472.9 175861.9 311304.8 86026.6 121741.8 678584 0 184901.5 42336.2 103262.5 204020.4 176692.5 156631.3 180727.3 132781.7 736136.3 0 30942.4 0 0 0 89102.2 137387.8 6480 222294.4 278364.5 338968.4 240962.2 29056.4 86068.3 78047.9 530828.9 177073.2 0 0 251752.8 189837.3 115480.8 54518.1 331173.1 514719.5 209113.6 173780.2 53451.2 137069.3 135472.8 149530.5 149015.5 307133.9 115575.7 268287.4 0 0 0 114872 82791.5 105134.5 149507.2 86571.3 157370.1 856279.3 230060.5 148767.7 139538.4 488735.7 0 0 61762.3 0 171508 251379.5 37461 221663.1 0 0 119518.7 96775.9 0 84871.7 131896.9 0 152984.9 132634.4 0 0 40028.4 0 0 0 0 75915.5 0 165519.7 202012.2 107097.9 0 68935.2 882085.1 0 180527.2 0 212380.9 0 115425.4 18422.9 176575 0 211735.6 198668.5 97394.3 84490.5 0 733670.2 336644 92220.3 213576.2 138556.8 78453.9 0 196567.6 90377 265860.7 84065.7 0 189303.7 0 133053 1110533.4 88375.8 104106.4 247542.6 0 90542.3 83584.4 236966.8 0 553707.2 145100 0 0 92060.8 129103.9 106044.7 81981.7 126741.1 927573.9 132502.7 116082 0 0 77124.6 0 206322.3 218582 588783.9 86136.8 105219.6 91548.6 0 82787.7 0 146783.3 392.2287_184.3 C11328 Leucyl-leucyl-norleucine M+Cl Unique NA 392.2287 184.3 4 392.2525_146.1 0 0 49802.1 0 20899.5 0 0 223545.6 0 0 0 172932.6 0 0 0 0 23439.7 27238.2 0 0 0 0 0 79020.8 0 0 0 0 0 0 43490.5 209160.1 0 0 0 0 70880 0 255168.6 13646.5 0 147585.9 0 0 0 0 0 193872 104692.5 0 0 46483.2 0 58783.6 0 0 0 0 0 126933.2 77757.1 0 0 0 47417.1 0 0 0 0 0 0 0 0 0 64759.2 0 0 0 0 0 0 0 0 0 0 0 0 0 167536 0 0 0 0 0 0 0 0 0 0 0 0 0 33100.9 0 0 60718.5 0 0 0 0 0 0 0 0 0 0 0 99764.9 0 0 75656.9 117775.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57806.2 0 0 66577.9 375870.2 0 0 27548.2 233270.6 0 7972.9 0 0 0 0 0 0 0 145879 74026.9 0 0 184283.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198577.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64414.7 70284.8 0 0 0 0 0 0 0 0 0 0 0 67075.8 0 345818.5 0 63323.8 34690.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69021.9 0 0 0 0 392.2525_146.1 C11307 Cetylpyridinium chloride M+Cl Unique NA 392.2525 146.1 4 392.2655_250.1 29968986.7 11816070.9 11327394.5 8633174.8 8924311.3 11570973.7 10241308.4 9532533.7 12809895.7 12206268.6 9653519.1 11008507.2 12550299.3 11274273.3 12450695.9 10034293.9 10469799.9 10212375.7 12257606.1 18178097.4 12455028.2 9902529 10878534.4 11982460.2 19052748.1 15502522.2 9409098.6 11827597.5 20609522.3 13430131.2 16270285.5 14000519.6 11041092 16907503.6 25818816.3 11433477.1 16306437.5 16277503.1 10773987.3 8584646.2 6322735.2 6088707.5 11569901.5 8050602.3 9533874.2 7170524.9 7385398.8 4522040.7 8312037.3 9113981.4 6236413.9 8116336.7 10279499.7 9053644 9512446.4 9981730.3 8700280 12017396.5 16192231.8 11761129.8 13023530.2 14632195.7 7588268.1 8375150.1 9664584.4 20865200.9 3915382.1 9313028.8 12984731.8 13787655.2 14958406 14576107.7 8854734.8 11599508.3 11728043.1 9904940.2 7077191.8 10890164.2 20658850.6 19653751.4 13173975.2 11313966.2 18243181.5 10993513.6 4877662.1 4473673.3 8695952.8 6797500.9 21629291.7 12813525.8 11060761.4 8199481.6 10582869.6 12896567.5 17238096.7 15671165.3 23227838.6 10067791.7 11549503 9269855.1 7652820.2 8614587.8 8084543.5 7500625.2 18024242.4 12824822.1 12644365.9 10883353 12771251.2 15603490.2 7359723.9 9034991.3 8492005.5 8745888.6 10958774.2 6827316.2 14617301.4 12029660.4 13190651.3 11310912.4 8632495 10212936.5 8161019.9 9383007.8 9816993.6 27024305.6 28300240.3 11601293.6 16636422.8 11226007.4 6917829.2 12672027.1 11976309.9 11191421.9 9224859.8 22742007.7 16603070.8 0 13818792 20239240.3 10163675.1 10575861.6 10011048.2 9687072.5 14888737.9 17255480.9 10688298 10656826.2 5659067.2 3871472.3 6705944.5 7991584.1 10605346 11114633.1 30771186.6 10392248 15468209.4 12745812.9 11182739.9 15692993.3 9374161.7 8455743.7 12650096 15972433.1 14179298 26001163.7 12432093.4 16432927.2 11394158 7459629.5 11543924.5 6766196.2 9608603.5 12718523.4 13246843.2 6991938.8 12343808.9 12236492.9 16329890.6 7470924.8 8325754.4 9719425.4 11652923.2 13357978 16035477.7 12338496.7 14424134.3 9452852.1 7519294.9 12249041.9 9157028.3 13679828 14952225.3 15597463.9 16591116.4 10625225.6 20700068.1 17654323.6 3668277 16176166 16049848.2 18123163.8 21380479.1 22529477.2 17983340.8 19303338.4 23228652.7 9435344.7 7461313.7 9539483.1 12007971.4 11427158.7 9285290.7 9181901.4 13267873.4 8048149.3 11139205.3 11426510 9696288.7 8774357.5 12087705.9 9809889 10879330 9780947.1 11227247.7 13529093.3 9403597.9 9014790.2 13045750.7 14299534.2 11905584.7 16679112.9 10441402 8071230.9 0 7108846 13439812.8 23701299.2 9537051.7 7312958.7 7423292.3 9352394.8 7878881.6 7014323.9 7337348.3 6585455.3 11109540.4 392.2655_250.1 - - - - - 392.2655 250.1 4 392.2815_228.4 12522596.6 4865522.3 464055 538743.6 1460082.9 904815.4 634801.4 528578.3 973459.4 1044917.8 1421359.4 1258040.1 749873.4 772160.6 811220.4 791186.5 779554.6 1935401.3 902023.2 1348624.4 725560.2 677002.4 573356.4 606772.5 940413.6 5394397.1 383656.9 572900.7 723759.3 1368098.5 1016942.1 423424.7 1156206.8 854931.2 1038940.9 842313 1131827.4 836995 564557.3 1311944.6 357521.8 1048413.7 989490.2 793914.7 692552 965813.9 1236000.2 603072 371976 0 341539.9 220678.7 159843.8 295917.8 608439.1 580132.3 613588.6 549387.4 370608.6 728727 760647.4 676772.1 4225323.3 428975.7 501963.8 749470.1 436403.1 534154.4 5873234.8 805200.6 817784.8 867560.3 482468.2 4819298.1 195047.8 211052.1 3114319.7 323552.2 649422.1 937476.9 8966216.5 558487.1 927139.8 4788041 554454.2 1239368.6 481744.1 568916 816343.1 572470.2 609640.4 776463 685629.9 5104728.6 234678 566544.8 590296.4 212971.2 1234765.2 330490.9 0 410378.4 972847.2 196704.5 456949.3 5811429.8 929516.6 619605.2 1218315.5 987627.7 515828.5 447409.4 836165.6 347193.3 1390472.6 0 607664.9 653998 728663.8 478005 1812965 940003 992474 0 395362.8 9608291.6 805896.5 673817.4 538232.7 392545.8 390924.1 437107.9 764869 720591.9 390549.8 433792.9 677504.7 0 3930656.2 7003670.8 424887 463649.3 223474.7 292015.5 5077350.4 305480.7 158456.9 1327884.9 0 522822.4 0 2615516.4 112017 3874291.6 343238.1 184867.6 5095970 317215.5 303491.8 257568.6 356835.4 374767.4 4350837.4 225289.6 441983 495718 4184470.9 4591696.3 111119.7 159446.6 4188368.2 0 7414995.3 0 0 473395.2 343880 0 200165.5 304978.4 151673.7 606859.7 700000.6 350626.9 274128.3 309025.2 4972197.5 333463.2 260601.9 336958.6 234822.9 205768.5 318582.1 422563.9 5929163.9 235084.9 0 19606 56408.7 0 0 2958782.9 174058 7769308.4 2010524.2 91313.6 203591.3 142542.2 43970.7 0 40961.3 0 532259.4 142923.2 5052791.7 975826.5 21719 331932.7 1645355.9 2066645.7 225040 169147.8 2260027.6 0 3940475.6 409194.5 0 1249815.9 474041.1 1569792 96892.2 0 0 2271666.9 0 1452449.3 0 9323.9 0 1286438.3 0 4297305 193782 4974020.4 2038888.3 0 3752002 392.2815_228.4 - - - - - 392.2815 228.4 4 392.2889_115.1 3489116.9 3731494 523241.5 1520982.4 2654703 4082341.1 2126417.3 5537519.4 8143534 1563735.8 836441.6 5856857.5 2777372.4 2192137.9 5319726.4 4352591.9 192893.9 3136685.6 8588052.5 3267584.2 1458999.3 4758663.8 1992371.2 11514107.3 2644216.8 3147060.2 3001152.9 5601899.4 4989042.4 835779.4 1386518 10635593.3 2065025.3 1598271.6 2647050.4 2673338.6 9512412.4 1639243.9 1051243.8 4170510.1 3318442.1 6171078.5 5064093.3 3807809.4 1097093.2 4344317.2 4665459.6 2126567.9 4721118.8 2547139.3 3390830.5 3378243.7 3967700.7 3495320.5 7713467 1879574.8 2073310.9 1680469.1 1141003 5616730.4 2457296.9 10131385.1 1799462.9 9168295.6 3183429.3 4885442.8 7750841.7 4086761.5 969054.6 1167645.8 11503862.8 3015213.2 1733681.9 2251957.9 3981670.2 4528421.6 6176922.2 1359270.5 2066268.7 3438792.5 959983.6 4669529.5 1385704.3 1825674 3318102.3 7333573 2574830.3 1054059.2 11681696.2 1937083.5 6618962.1 730371.7 4935119.5 2113307.8 1895456.9 2010989.9 1307148.7 4295694.8 4105578.4 4512494.4 5547125.1 5113251.1 5154648.6 2232773.4 2278142.5 5464920.1 5816202.5 901201.9 1046200.5 8265609.4 1432330.3 10922604.4 1681643.3 4728009.4 651949.3 811123.6 5071786.1 2274005.9 1383171.7 4661338.9 5495310.9 2643593.3 1983388.5 5231259 2406540.9 2153445.3 6556368.1 1638763.4 178459.6 5431591.8 2281953.8 3507659.9 2569599.9 12810181.5 2079407.3 3808435.7 5804696.5 0 5264452.2 967391.3 1416759.4 1019512.8 5318775.5 918269.7 1893201.1 2334165.5 6174702.1 6119636.4 5710756.4 5251940.2 6043520.7 3891972.2 8386083.7 4317272.3 4954628.3 3053061.4 4661022.4 5196204.9 3712442.9 1676751.4 972868.7 5349244.1 2367852.7 605627.8 7730367.9 3618762.1 1495092 1953799.2 2542780.4 5561794.9 581476.4 745244.4 875156.9 5616939.6 4442192.9 2158016.7 3303058.2 1990860.4 3508539.3 2693561.1 1532364.5 1675808.4 2142749.9 2491744.1 9536411.1 4310813.9 710862 863704.5 2071674.4 2878054.2 3424732.1 4831544.6 12453018.5 9065074.5 215367.4 1723521.4 7157261.6 7000775.9 2893287.5 3900536.2 3784492.9 3809179.2 2418934.2 2529161.3 5789486.2 3152106.6 6482097.2 3992098 1989617.4 4721989.5 4085664 4055759.7 15925074.9 905313.7 2710248.5 1608571.2 2435161.6 3673720.3 2093366.3 5048997.9 1962738.6 6003859.5 3326383.6 3123994.6 1515932.6 11945166.3 2120044.5 2774737.9 2462656.4 1624024.7 3815311.2 2092645.9 2304730.4 2690629.7 0 1317904.1 2652573.4 10077831.9 4434036.6 3261807 3748683.2 1427869.9 1867887.2 2540885.9 3298728.7 3547206.3 4671488.6 392.2889_115.1 C02528;C04483;C07880;C15515;C15517;C17646;C17660;C17661;C17662;C17664;C17687 Chenodeoxycholate;Chenodeoxycholic acid;3alpha7alpha-Dihydroxy-5beta-cholanic acid;Chenodiol;Deoxycholic acid;Deoxycholate;3alpha12alpha-Dihydroxy-5beta-cholanate;3alpha12alpha-Dihydroxy-5beta-cholanic acid;Ursodiol;Ursodeoxycholic acid;Ursodeoxycholate;3alpha7beta-Dihydroxy-5beta-cholan-24-oic acid;Murideoxycholic acid;Murideoxycholate;6beta-Hydroxylithocholate;3alpha6beta-Dihydroxy-5beta-cholanic acid;Hyodeoxycholate;Hyodesoxycholic acid;6alpha-Hydroxylithocholate;Iodeoxycholic acid;3alpha6alpha-Dihydroxy-5beta-cholanic acid;12-Epideoxycholic acid;12-Epideoxycholate;Isochenodeoxycholate;Isochenodeoxycholic acid;3beta7alpha-Dihydroxy-5beta-cholanic acid;Isodeoxycholate;Isodeoxycholic acid;7alpha12alpha-Dihydroxy-5beta-cholanic acid;7alpha12alpha-Dihydroxycholanoic acid;Isoursodeoxycholate;Isoursodeoxycholic acid;3beta7beta-Dihydroxy-5beta-cholanoic acid;3beta7beta-Dihydroxy-5beta-cholan-24-oic acid;Allochenodeoxycholate;Allochenodeoxycholic acid;3alpha7alpha-Dihydroxy-5alpha-cholanoic acid;Allodeoxycholate;5alpha-Deoxycholic acid;3alpha12alpha-Dihydroxy-5alpha-cholanoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=RUDATBOHQWOJDD-BSWAIDMHSA-N;InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N;InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N;InChIKey=DGABKXLVXPYZII-PLYQRAMGSA-N;NA;InChIKey=KXGVEGMKQFWNSR-MFSKYVBHSA-N;InChIKey=RUDATBOHQWOJDD-JGFDLHJZSA-N;InChIKey=ZHCAAZIHTDCFJX-QLEQUTGBSA-N;InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N;NA;NA 392.2889 115.1 2;2;2;2;2;2;2;2;2;2;2 392.2991_249.1 6967513.5 8005438.5 6937795.9 6211019.2 6707623.9 8974214.7 6530529.4 7236752.7 8578903.9 8346700.1 6543138.3 7251102.1 8206026.5 8258567 7668274.5 8394821.5 7176724.6 7683751.2 8368657 7926232.6 8239144 8701816 8583574.9 8150704.8 9842050 7357450.7 6940899.1 9689976.6 9888826.2 8358390.4 10297772.7 7743836.8 7708528.6 7279673 13486403.6 7528137 8895035.1 8836375.6 8393654.6 7209385.2 9140986.7 8133142.5 8775749.7 7419054.9 8415245.8 9001529.2 7681654.6 7003449.1 7306081.1 7103083.9 7109590.3 8498028.2 6826069.1 6762893.6 9709790.2 8695169.6 9121811.8 9374469.9 9980495.6 8008947.2 8619496.7 9911773.1 8080759.9 9762565.7 7774758.9 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233287.7 209255.9 188562.2 262230.4 298321.5 205315.8 212663.8 248912.9 243599.6 203717 206953.9 205876.2 0 0 267977.2 223748.7 229986.7 216116.5 226958.8 219684.6 234580.3 0 257960.2 159653.5 0 227495.5 240177.8 280095.3 232612.7 261691.5 223381.5 244418.7 202151.1 193749.5 0 0 484525.8 392.9765_152.4 - - - - - 392.9765 152.4 4 393.0059_37.3 0 10630915.6 18842524.8 23397117.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25387054.1 23206383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24016286.6 24099710.3 19907445.3 18399522.3 30766375.1 28238935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24280260.9 27679328.3 0 5289362.9 0 0 0 5978801.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22289699.3 24071783.5 29769841.6 22747596.1 25387509.6 20237868.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11098993.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34347375.3 36521971.5 34434026.6 19215833.6 28901885.2 9489636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24559470.6 15052396.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35241294.4 32611904.9 19071847.9 24168434 16271743.7 13213738.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33776430.6 35835974.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19608383.8 22086652.5 21037323.9 0 393.0059_37.3 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M+Na-2H Unique NA 393.0059 37.3 2 393.1709_170.3 0 2200146.3 0 705385 667139.2 1196293.7 0 0 0 0 44752 676792.3 0 1693894.4 0 0 0 0 510631.9 0 0 0 390401 0 1412618 1926333.8 2004836.7 0 112284.5 0 0 0 0 0 0 1174187.8 0 816111.4 407606.3 0 0 0 0 0 0 573074.6 0 29964.5 1592693.1 1375160.1 0 0 627542.7 686161.4 0 0 323897 0 0 0 261578.4 2980468.9 0 4765122.7 546964.7 0 0 0 38873 493866.4 22648.5 5127294.6 0 281071.2 1230795.4 952579.6 0 0 12807.6 1332975.4 1709877.2 0 1349984.9 1899029 0 65254 0 0 0 0 0 0 0 0 0 0 1913962.9 802106.3 744313.3 828856.8 0 655439.5 656691.7 320816.8 362608.1 349220.9 356295.3 421452.9 323688.7 0 374089.5 0 328182.4 495561.6 758765.9 0 606589.6 495517.9 897740 0 0 433901.7 0 602874.8 521363.7 730695.6 389115.4 0 0 369270.3 0 0 0 559851.3 712773.5 8650957.3 0 411036.8 500241 0 381123.7 0 0 0 0 1584029.2 885188.7 906454 0 987796.8 1387959 1959179.7 0 0 0 0 0 0 0 401852.2 1387566.5 0 0 1115062.7 0 0 0 0 0 0 0 0 0 1600620.2 1835017.8 0 0 67502.8 0 3733537.2 0 0 0 0 0 143484.6 225133.6 0 0 33973.4 53441.4 0 773201.4 0 0 3661284 3523737.8 2504343.9 0 1435868 407083.6 385573.7 198286.2 539385.6 1838517.3 283542.9 267293.1 387570.9 267913.7 0 2349715.2 273563.3 530764.5 879119.6 220647.5 191631.2 0 569151.7 870559.7 310812 414129.4 208216.5 791054.2 1056750 250573.7 308077.5 978624.1 0 758409.9 0 0 221949.7 0 0 236739.2 0 391590.6 607385.3 188059.4 708458.3 182679.1 261604.1 0 0 804870 1128916.5 8097059.4 393.1709_170.3 - - - - - 393.1709 170.3 4 393.1813_108.6 0 270411.6 0 0 0 0 0 0 0 0 1066298 0 0 0 0 0 0 0 417594.8 0 0 0 0 377022.3 0 356169.5 0 0 0 1417489.6 0 0 349430.1 0 0 449401.1 258908.9 0 0 0 0 0 0 0 0 0 0 0 0 190029.9 0 354662.8 410991.2 534660 0 0 0 0 0 0 0 581141.9 0 0 0 0 0 0 0 0 549135 0 0 0 0 558494.3 0 0 0 0 226685.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236340 143686.8 242174 252984.6 0 0 0 0 0 0 0 0 0 0 0 523131.3 0 674217.6 601271 0 0 0 509784.4 0 141335.1 0 0 0 0 240920.6 0 0 0 0 0 0 111783.2 0 0 0 0 0 0 0 0 0 0 760404.6 823477.2 0 268255.5 0 0 0 0 0 0 0 22468.5 0 0 0 0 0 0 602285.4 0 0 0 253233.4 0 0 0 0 554044.9 0 277446.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 873324.7 708759.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284346.8 0 0 0 642783.4 0 0 0 0 0 0 0 0 0 0 0 506579 0 0 0 0 0 0 0 0 393.1813_108.6 C09084 Brucine M-H Unique NA 393.1813 108.6 3 393.1897_74.1 417608.7 0 2007999.1 2017298 0 286956.1 0 0 0 0 416085.7 0 0 0 0 0 587347.3 0 0 0 0 0 0 395351.2 0 2153658.7 2138500.2 0 0 481802.7 0 0 345541.1 0 401123 0 502683.8 0 0 0 633062.2 0 0 0 0 439152 0 0 2098738.4 2026099.3 0 103160.7 1400306.5 1893791.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226258.2 312570.4 0 1691350.2 1910860.9 0 173012.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203253.6 0 0 0 1593245.2 2220504.3 0 0 1601808.6 1726224.3 0 0 0 0 123651 0 0 0 0 0 0 383636.5 0 0 0 113379.4 0 0 0 0 2066705.1 0 0 0 0 312108.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376989.5 0 1838321.2 1884649.9 0 0 1824738.9 1132610 0 0 0 0 257770 0 168910.2 71817.1 0 125335.7 0 0 0 0 0 0 0 0 0 0 0 2001422.9 1271860.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1853749.3 1876077.5 0 0 1306527.1 1341988.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1370551.1 1279974.1 0 0 69536.9 0 0 0 0 199818.1 0 0 0 0 0 0 0 0 0 0 0 1940176.5 1929563.1 0 8322.4 393.1897_74.1 C17035;C17036 Nigakilactone M;Nigakilactone N M-H;M-H Multiple NA;NA 393.1897 74.1 3;3 393.2282_62.2 0 3800866.7 2769524.5 2826928 0 0 0 0 0 0 5694133.9 0 0 0 0 0 0 0 1045224 0 0 0 0 1392041.1 0 2406151.6 2748457.1 0 0 5797773.8 0 0 1838984.7 0 0 1538631.9 992855.7 0 0 0 0 0 0 0 0 0 0 0 2733925.2 2681111 4279128.1 4950331.5 2951243.7 2727866.2 0 0 0 0 0 0 0 2182571.5 0 0 0 0 0 0 0 0 2367663.9 0 0 0 3058740.1 3480588.4 0 0 0 0 445709.6 0 0 0 0 0 0 0 0 0 0 710249.1 0 0 0 0 0 2812102.3 2692908 4754516.4 4396844.2 2772894 3151414.3 0 0 0 0 0 0 0 0 0 0 0 2949256 0 1528352.5 3262078.4 0 0 0 2915683.7 0 3273256.1 0 0 0 0 1529436 0 0 0 0 0 0 589187.3 0 0 0 0 0 0 0 0 0 0 4058431.7 4238074.4 4806153.6 4735086.5 3741394.3 2041997.8 0 1034293.7 0 0 0 0 0 0 0 0 0 0 1754578.4 0 0 0 1068714.3 0 0 2207622.9 0 3433450.6 2687209.1 870905.9 972092.9 0 0 0 0 0 0 0 0 0 0 2655979.2 0 0 0 0 0 0 0 0 4404585.7 4113319.2 5207198.7 4906956.1 2115087.3 2298909.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3084989.5 2727746.1 0 0 2408626.6 0 146621 0 0 0 0 0 0 0 0 0 2044756.1 0 0 0 0 2564341.6 2577532.4 5355948.7 0 393.2282_62.2 C15106;C18954 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime;Nitrilacarb M+Cl;2M-H Multiple NA;NA 393.2282 62.2 4;4 393.2299_190.3 0 1252644.1 1223775.8 1167001 0 0 0 0 0 0 2930452.8 0 0 0 0 0 0 0 919181.7 0 0 0 0 1277148.6 0 865461 764660.7 0 0 5728404.2 0 0 2161448.3 0 0 1482962.9 1624515.7 0 0 0 0 0 0 0 0 0 0 0 1535721.6 987226.8 1044194.7 1262280.2 1317759.2 2545094.9 0 0 0 0 0 0 0 2448169.1 0 0 0 0 0 0 68427 0 1881150.8 0 0 0 1418140 1180804.3 0 0 55708.3 720613.7 1037746.2 0 0 0 0 0 0 0 0 0 0 2207082.9 0 0 0 0 0 1769722.8 2501157.7 1248067.1 1134961.2 396260.7 1578434.1 0 1165370.7 0 1149265.8 635431.1 1188630.8 0 0 0 846549.2 0 5036988.6 0 3236830.6 2149350.2 865826.1 872229.4 0 2634058.9 0 848237.4 603847.9 1101665.6 0 0 1564847.3 0 0 0 0 0 0 2172613.9 0 0 0 1293843.3 0 0 0 0 0 614788.5 1179095.9 523590.3 1237289.7 961876.6 1167021.3 2161629.9 0 1086371.8 373458 0 0 0 0 0 0 0 0 0 1760490.1 592943.5 286135.4 0 3259319.3 0 0 0 0 2225931.7 1739647.1 2315328.2 0 0 1000434.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3804456.5 2492363.6 492778.7 834087.2 1163256.2 2491348.1 0 0 0 0 0 0 0 809846.2 0 0 0 0 0 71889.9 1514386.1 0 0 0 1040884.5 666819.1 3512087.1 1737984 998562.4 862079.9 3683447.2 0 0 0 964169.3 0 0 619336.3 0 0 0 812449.5 1796094.2 833715.2 0 1036966.5 0 4012735.5 2655714.9 965049.2 0 393.2299_190.3 C15106 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime M+Cl Unique NA 393.2299 190.3 4 393.2411_182.1 0 0 807496.1 959104.3 0 322559.9 196933.9 0 0 0 0 400037.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805568.2 702620.4 0 0 0 822438.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628197 892223.6 1185951 1142265.8 1009004 1060594.9 0 0 0 0 0 0 0 0 0 0 0 413023.1 190368.9 0 291577.9 0 0 0 0 0 961196.9 1016803.7 0 0 0 331869.7 0 0 0 177551.4 0 0 0 0 0 0 0 0 0 0 0 0 0 811486.1 918701.6 967979.4 883663.2 701696.1 794130.3 0 0 0 191509.7 180064.6 0 0 0 0 0 0 0 0 0 0 224918.9 0 0 0 0 783798.8 0 0 0 0 0 0 0 0 0 0 0 882859.5 0 0 0 0 0 0 0 0 0 0 1112211.8 1276426.6 1238586.1 1754299.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402901.3 0 0 0 0 0 0 645221.9 454214.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763594 749814.6 783521.3 829768.9 741709.6 771406.6 0 0 0 0 0 0 142490.5 0 0 0 0 0 0 0 0 0 0 0 0 0 858269.6 1035211 420444.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358537.2 0 0 0 0 1304334.1 742499 0 393.2411_182.1 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M+Na-2H Unique NA 393.2411 182.1 2 393.2612_254.2 14702866.4 4358057.3 7161695 5063088.5 1304600.3 1685402.1 1781523 3235256 0 8291486.9 1542724 822899.7 0 2607545.1 0 0 2063937 1910976.2 3628157.3 9560690.2 4571434.2 1835435 1734020.3 3163829.9 6411317.5 9065113.4 4879812.6 4351133.4 0 3614076 4938127.4 5749129.1 3608012.6 8027437.2 9071669.1 2977737.2 5420073.4 3042416.5 4287265.1 4602280.3 0 2416971.9 7047901.5 3470136.6 2835829.9 1903309.3 3734660.2 1012374.7 4910429.2 4949207.3 3536984.2 5505654.6 9932285.4 7759598.4 3251421.7 2319738 2120963.7 3425485.9 1366636.6 1574993.7 4350821.4 7044808.8 3046725.9 1806001.1 3219004.9 7633417.3 46565.6 0 4212888.2 5619465.5 7137561.4 4706937.7 1273238.9 0 6603318.2 5785825.1 852701.6 0 9421784.7 7724969.3 3215271.9 4237576.5 7114250.7 1907783.8 0 77026 0 1228862.5 5698523.7 0 0 2203759.9 733260.6 0 5600772.9 6304622.7 6901415.5 6332058.8 4328528.3 2249193.1 2814675.8 4165146.5 4019979.6 1724178.6 9182028 6047482.8 3668956.2 4182877 4235619.6 7436943.4 0 0 2206318.9 2564381.4 3252075.7 2019567.8 4308790.2 2730925.1 5329004.8 2319837.3 0 3125991.2 1978265.3 5391228.7 2566778.5 14599633.7 6139162.4 0 3854270.5 5553615.2 3785916 3028288.7 1978122.7 3307689.9 2804753.4 5576168.9 3549682.6 0 2971283.8 6290916.4 0 2413346.9 3390400.2 1760960.2 3109468 14705316.3 6887637.3 6250670.2 2933162.6 1011697.6 2586566.4 3226750.5 3143351.3 2238103.1 8565575.9 0 0 0 0 5458766.5 0 2373154.1 4349227.2 4294819.2 4526321.2 8998490.2 3829214.6 0 4757996.5 0 0 0 0 6142861.2 5404881.3 0 2832103.4 4188426.8 4603169.4 0 0 0 2743016.2 1688113.2 5313549.5 0 4100360.3 0 1284028.1 1402918.3 1574556.1 0 4989962.8 4940877.3 0 2063467.3 13533881.6 10815266.7 0 4145945 7564227.4 8068995.5 0 0 0 0 6317849 3476524.5 0 1220404 2978187.6 2152108.3 0 0 3928736 0 0 0 1620079.6 0 0 3265647.3 4330701.5 3966765.7 3157705.7 7660012.6 2926179.9 0 3909117.9 7990679.6 3004535.5 8972617.7 0 0 0 0 0 11321411.4 2090139.1 0 1724878.1 1847337.5 0 3089435.7 3198018.9 982872.5 5164300.1 393.2612_254.2 - - - - - 393.2612 254.2 4 393.2649_63.8 0 194431.9 88770.4 0 189308.9 0 222581.4 0 0 314165.2 0 79516.3 0 0 0 86953.8 0 0 91822.3 0 0 176054.1 136293.3 39914.7 0 0 97710.4 49874.6 0 0 0 0 55792.1 0 0 0 0 0 0 0 0 0 0 130400.6 393052.5 230382.4 0 0 145345.7 33768.4 225763 163569.5 0 88943.8 0 0 125510.2 71254 0 91511.1 57236.6 197314.6 0 0 91985.5 0 81542.8 208047.1 0 0 146551.2 0 0 0 133938.7 89720.6 0 239724.9 0 0 0 0 187313.6 0 0 0 0 248220.1 108863.5 93756.1 146442.5 0 75554.2 639974.6 0 0 0 84174.6 83623.4 158479.5 186968.4 124827.8 111719.3 65826.8 0 0 23042.6 66611.7 0 0 0 0 0 0 0 0 0 39365.8 54105.7 0 0 20166.3 0 117750.2 398585.4 0 0 0 0 0 0 0 0 0 0 0 0 0 97636.2 0 0 0 316677.2 0 0 0 141040.6 267311.9 241593.1 0 148543.4 0 0 0 0 0 0 0 110391.1 0 0 119168.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222687.9 0 0 0 0 0 135320.7 0 0 0 0 0 0 0 0 0 0 80192.5 0 0 0 0 0 90755.7 0 599886.4 0 0 163768.9 0 0 0 0 0 0 0 0 0 105254.8 102150.9 0 0 0 0 0 0 0 0 0 0 0 0 186916.8 82195.5 266040.1 0 0 0 107698.7 101672.3 74264.1 0 0 393.2649_63.8 - - - - - 393.2649 63.8 4 393.265_156.6 0 0 193804.8 144080.7 0 156328.1 0 0 0 0 0 1215489.3 0 0 0 0 512752.7 0 123299.7 165417.9 193587.6 0 0 709526.7 0 142757.6 0 0 0 193218.4 0 691863.2 305110.1 0 0 252563.5 876765.2 42026.7 911378.1 316162 0 1507671.8 0 190966.6 229579 0 0 1402253 202826.4 165648.2 238965.5 339176.4 0 468610.1 419318.3 0 515876.9 0 0 596458.7 872079.8 577542.8 0 0 814172.6 0 0 0 262600.5 0 400571.6 813515 0 0 395391 385273.8 603412.3 0 184839.6 0 167659.2 153660.4 0 276126.9 0 0 0 0 518955.3 0 0 0 0 0 0 27524.9 421105.2 244497.5 306433.6 274471.2 164331 235079.5 207897.3 0 0 841951.1 850365.1 172195.4 828599.5 170431.5 0 0 319310.7 0 252103.8 0 429242.1 1431361.2 272337.3 74401.5 637161.8 1688944.3 0 215791.7 0 0 0 0 0 90673.4 0 0 0 0 0 79276.5 0 0 0 243502.3 0 0 452943.3 0 0 0 249945.2 234879.9 218022.1 249224.1 226731.7 200788 0 0 0 0 0 0 0 0 0 1437474.8 0 0 0 0 0 0 213692.9 0 0 0 0 191397.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110670.9 0 0 0 0 0 171830.6 0 212278.4 0 89447.7 89576.3 0 0 0 0 0 618201.4 1395236.9 0 0 0 0 0 242935.1 5704.9 1262978.8 0 0 0 1295764 441162.8 145310.6 144432.4 347764.3 348301.7 0 0 0 0 0 424544.8 0 0 0 0 0 395945.8 310730.4 548201.8 348539.8 177798.6 1042616.9 106435.5 106986.7 0 135399.4 393.265_156.6 C12000 Tylactone;Protylonolide M-H Unique NA 393.265 156.6 2 393.2777_21.4 2874299.3 2806158 3361148 3023043.7 4633222.1 2979288.3 3870781.4 3243995.6 4673984.5 3324861.7 3175718.6 3275555.7 3834367.1 3379421.1 3804357.9 4275084.4 3195903.1 3915200.3 4559759.4 4581944 4783133.9 4064892.9 5088925.8 4652537.2 5025377.5 3909544.5 4043694.1 5328770.8 4298673.2 5482542 5071379 4731995.1 5884721.4 5929813.3 4815614.2 5493337.1 6624777 4367784.8 5469025.3 6153956.1 7121960.1 5613044.1 5658999.6 4622209 3987946.9 6657773.1 4629228.7 4276649.5 5042499 4098860.5 4213775.7 2630034.2 3056070.3 2678563.1 3452399 4496360.3 3257451.2 3879058.9 4886146 4184985.6 3736014.9 3976754.3 4143127.2 4363461.9 3298488.8 4072356.7 4785875.2 3980524.2 4844958.9 3367279.7 4738872.3 4977574.5 5492633.7 5298018.5 2595983.3 3311630.2 5222530.5 4734370.6 5673204.6 4737424.1 4894423.1 5198877 4847947.5 7171575.4 5571385.2 5420830 6550429.3 4276079.5 5406453.4 5783372.8 5320030.6 6004760 5706523.7 5897596.8 5980432 5887182.7 5498775.6 2801286.8 4054643.6 4186998.3 2771723.8 2088754.6 2611528.5 4383782.3 3476570.2 4470880.9 5029366.8 5008614.5 3647578.3 5324334.1 4790434.4 5298824.6 4122264.9 5361013.5 4335482.8 5402913.4 5749563 5260686.3 4710317.7 5261544.9 4950966.3 5396834.7 4964294.8 4750396.9 5526475.5 4769453.9 3697728.9 4808079.1 5252005.5 5433905.7 5475557.5 5189709.3 5703587.4 5267148.6 5080471.3 5571047.5 5262340.2 2574169.6 5296947.9 4065391.2 5845925.7 5261786.5 5113152.1 5091469.2 5769579.2 6036972.9 5042226.3 4383341.1 4493562.1 2544674.9 1827295.6 2973303.8 4163142.8 4018227.2 2107249.4 4014361.2 3666333 4419325 4140199.5 4746862.6 4347453.4 4923105.5 4255940.5 4803408.8 5653774.2 3088179.4 4296181.1 4459024.6 5362114.2 5293249 4702557.3 5115196.9 5142972.2 5883752.9 4148237.5 5840817 6031668.4 5258281.4 4834348.3 6280366.4 5872091 5057955.8 6155842.1 6043864.2 5090422.2 5137033.1 4711554.2 5756843.4 5490713.1 5867233.4 5497098.5 5041951.7 5002024.6 4120747.3 6460063.6 5340249.3 4622141 3815567.4 2494353.1 3476515.4 4075030.3 3090660.1 5998989.5 5969759.7 4297676.6 5166697.1 5874180.9 5175958.8 3888129 5137963.5 5412161 4633426.2 4393014.3 5440811.4 5095406.8 5876460.1 4396177.2 2976804 4116737.6 5324460.6 5517806.4 5885270.5 2936369.8 2523869.7 5807856.5 5461339.2 5879039 5287346.3 4966303.3 5314437.8 5483329.7 5202931.7 5330191.4 4788127.5 1871327.8 5274695.9 4969773.9 4119518.5 5289505.8 5811159 5349552.3 4655781.9 5460035.8 1952847.6 3502780.1 3374481.9 4083548.1 393.2777_21.4 - - - - - 393.2777 21.4 4 393.2778_278.9 398228263.5 254397417.6 259459780.8 251893945.5 267844752.9 341822883.4 329932513.8 332593295.4 330951180.9 305945556.2 269937873.3 316364396.3 317841404.5 282941688.5 344407303.3 357826949.7 304497039.5 351202227.2 364104230.1 379637883.4 355516462 356352286.8 371039944.4 357124607.4 462579680.3 328412600.1 298137100.3 314280014.1 552844981.4 349030787.8 382037509.7 358299518.3 279422203.5 406780182.8 428824646.8 418854365.2 494345995.8 496682488.1 459210777.7 456042411.2 506802244.6 485367625.3 493199051.8 411164512.2 346967704.5 576290374 431187498.3 422333443.4 343644105.6 330876745.7 374565838.9 284217721.6 276917275.9 284065194.4 367250335.8 364809281.2 351704628.5 385018362.1 493926394.5 365544228.7 434987936.1 430748338 408311085.4 357468569.2 338720180.9 462668586.8 334198283.5 352159312 390974941.4 393837039 469992619.3 392293208.8 357741313.1 416604563.8 366562289.4 273167497.8 291921294.4 443036869.1 501614705 519906123.6 392087565.4 396278603.4 521405371.6 276201257.6 269401432.3 354823132.7 345814622.7 302356984.1 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518608.2 1569336.3 0 0 0 4213723.7 1500957.5 1193751.3 736162 0 0 0 664437.9 0 396593.8 1630150 2132220.3 0 0 0 1443451.2 514124.3 1464088.8 1567241 0 0 0 0 0 0 126544.4 830879.3 1231689.3 462339.8 816279.9 2012997.5 2533149.4 1606105.5 2951944.6 2015946.7 1408935.7 2506858.6 1847479.5 1860498.5 1349232.2 3359002.8 4018847.4 1394354.7 1478769.6 737710.6 1711122.7 0 0 1125834.5 2275765.2 804162.3 3614849.8 1151663.6 4819100.1 1982142.9 404097.6 708054.4 1313789.4 621418.3 1438612.8 2005117.4 634953.7 966220.1 420008.6 998519.8 667483.2 609223.6 661677.3 935172.5 0 0 0 0 0 0 2271975.1 2144870.9 1237039.9 3100129.1 2637950.5 1075919.7 4497542 2087535 2040934.4 2854754.7 1214654.7 2459898.8 888428.4 647038.8 453004 771568.7 674121.4 480024.2 818691.2 0 0 1122407.1 849531.3 161626.7 53434.3 693667 1084051.2 2333477.5 3218641.1 827002 1985904.5 1461103.3 0 938868.1 354203.8 699169.1 994381.7 1337497.1 1185853.5 858814.9 697987.8 1024285 1099176.8 2790138.1 0 0 0 0 0 148723.3 379757.2 1116018.9 420552.8 0 0 161178.5 1285937.1 1006616 0 249668.7 186810.4 0 1358443.5 0 0 0 0 0 1779890.2 1360750 0 0 0 2309187.4 4097538.4 1272192.8 2706453.8 1835205.3 0 1767467.7 0 0 0 2188329.6 550754.4 2230443.9 1900643.8 1209602.1 1543614.9 0 1570561.6 1496773.4 1434599.2 0 0 0 0 0 0 744733.6 1353471.9 1430623.7 1038640.9 2396242.4 3274075.9 1522274.6 0 3431336.6 1665617.9 3343284.4 3209444 2151943.8 3201637.8 1739425.5 2225136.6 1232519.9 1001979.8 814911.6 2687463.1 0 0 2207364.5 1869463.1 881914.3 1752080.6 2036943.7 849010.9 0 260520.4 457172.4 430747.7 383993.5 507429.7 418980.7 1250810.4 0 581641 1282297 188195.7 581076 0 0 0 12898.7 394.8177_38.5 C14197;C14198;C14203;C14728;C14730 223366-Hexachloro-4-biphenylol;4-Hydroxy-PCB 136;223466-Hexachloro-4-biphenylol;223355-Hexachloro-6-biphenylol;223345-Hexachloro-4-biphenylol;223455-Hexachloro-4-biphenylol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 394.8177 38.5 4;4;4;4;4 394.8514_134.7 588420.5 0 0 0 312306.3 508833.4 333845.5 264838.5 313336.9 581059.8 473768.1 154347.5 423725.1 429130.4 448155.5 489330 302351.1 730139.1 745740.3 616247 364265.5 863622.1 435094.5 538348.9 458720.3 177962.7 149224.5 454971.5 971911.2 594997 663104.6 611444.3 853912.1 320275.5 603977.8 651668.3 375382.5 374449.9 487352.1 774469 700374.4 459132.1 395201.9 741021.6 350583.2 842022.5 485481.4 947037.8 282297.2 409236 0 0 0 0 469738.2 755067.1 444622.6 556325.2 996174.5 443776.9 583325.8 393513 638436.3 440708.7 528531.9 883007.1 324093 885862.1 474074.4 959013.4 241053.2 387201.2 688480.9 850578 0 0 417516.1 726185.4 531225.4 572031.6 808340.6 0 734880.8 514878.5 417346.9 511229.5 406416.8 510193.6 0 588049.8 379185.2 359186.6 416061.6 440888.3 656135.8 543492.8 510582.2 56566 55078.6 52029.4 45537.2 0 0 369564 474493.9 648942.9 613809.7 736443.4 780342.2 351742.4 428937.2 245264.6 393427.6 381706.1 296321.1 102389.9 351659.1 492538.4 332326.1 664815.3 434402.7 981511.6 544967.6 271427 333398.5 372560.8 752123.2 457477 838552.4 679969.1 631117.5 794783.9 720341.7 752820.5 463850.3 470167.4 598473.7 405936.6 424686.5 492977.4 565453.9 315169.2 641263.8 650139.5 522697.8 844658.6 0 153279 0 231845.8 235290.6 347796.7 491558.5 385092.3 993539 872205.1 203985.1 213183.2 235473.7 214314.7 455060.6 213263.5 339359.4 524991.1 574319.9 499414.5 533434.8 296990.6 461326 425680.7 266819.2 582181.8 665211.5 244262 243488.9 638234.4 700738.1 673742.1 416142.7 748307.6 816744.2 645106.6 757548.4 508822 447919.4 359915.7 141803.3 543996.7 674782.9 655277.4 728562.1 649948.2 549117.7 775239 732375.1 739028.6 0 200522.9 0 205985.8 0 0 897217.6 689441.7 418313.7 896988.9 0 563897 622052.7 0 608404.5 519540.8 515121 1018029.3 717223.8 863321.3 534060.1 406062.7 512570.2 647130.2 455591.5 0 0 0 0 0 413658.9 0 0 358567.6 0 365551.5 270154.2 268073.2 380797.8 272791.4 267214.4 143842.4 301186.4 644385.6 216204.5 328324.5 632484.9 0 0 0 444070 394.8514_134.7 - - - - - 394.8514 134.7 4 394.8899_144.5 0 410386.7 88795.3 175379.2 189676.5 411547.1 153995.5 80860.4 260927.8 141924.6 201236.3 157404 264750.6 278521.2 191286.3 279955.5 294381.4 383142.7 318507.8 301385.6 380827.9 341131 372894.8 143561.2 272095.7 206278.4 136561.4 267394.6 437958.3 201800.7 355530.5 315264.7 340240 312862.6 491279.8 263944.8 144321.6 469162.2 130347.9 371582 384070.1 59016.2 87924.5 0 283091.9 0 110014.9 0 100705.3 105139.1 43751.6 53824.3 115548.6 177350.1 181547.5 0 0 18070.8 185559.1 299594.6 195728.6 0 304559.3 172701.1 406260.5 210411.2 0 251730.1 0 250308 244444.8 291978.4 342125.4 311171 3603.9 206166 576241.3 382011.2 233866.5 0 240466.2 169869.7 367051.6 462220.5 427743.5 326578.7 368242.7 328529.9 172003.8 263047.7 259572.3 337731.6 129400.7 302135.9 261255.3 311838.2 174461.8 254435.3 86901.5 85045.8 215446.4 230950.8 111983.7 0 328554.1 168235.8 200196.8 338796.3 151335.2 210497.7 140824.6 193081.6 0 270000.3 382517.6 213857.9 234958 199229.6 232225.7 389998.4 204869.5 290427.9 265150.3 176780 366056.4 222267.9 255384.3 303701.9 263759.7 316047.2 166085.3 264973.2 344153.7 213418.9 389536.3 287332.7 279540.1 909442.8 279502.3 234662.9 171660.4 273226.6 275278.9 137928.5 234919.2 176116.5 145072.3 178458.3 71193.9 193505.6 34751.3 129048.2 332245.9 416366.5 302710.6 416674.6 61398.6 344188.5 366206.2 260129.3 203486.7 347794.5 391640.2 334567.3 215493.2 412413.4 461785.5 161617.7 259983.4 167161.1 355052.9 306181.1 88588.1 150525.7 121122.3 266499.1 465555.2 276658.2 500461.9 307817.8 293115.2 241832.4 292984 203360.2 125724.1 131422.4 0 281765.5 233507.5 330183 385287.8 42486.6 51295.3 206872.9 194636 190077.6 66662.2 374662.9 76629.9 163938.7 136576.6 157561.9 346838.8 0 0 298598 0 0 0 190283.9 0 223152.2 0 0 0 111051.6 0 276579.6 149923.2 313013 0 0 145493.4 253708.1 0 0 375301.9 212462.2 272347.4 157303.3 189511.1 0 229664 0 719264.1 362177 0 0 0 0 351367 329337.8 383580.2 94962.6 141656.5 153999.7 344749.2 394.8899_144.5 - - - - - 394.8899 144.5 4 394.917_18.3 95670.5 27991.4 146991.2 123044.7 96196.6 107225.8 76564.2 592346 929145.4 918992.5 564084.4 563696.1 204616.7 578102.2 474483.2 209959.7 175070.7 170554.5 562284.6 193605.2 316817 905311.4 221620.9 533989.4 182209.7 36416.7 1674.9 975349.6 147576.5 530437 526516.6 502539.6 512420.2 206356.6 198524 259287.2 728576.1 134848.1 736028 424444.4 387871.7 413195.8 404408.8 380446.1 402049.5 354455.3 253398.6 308218.6 249425.9 220654.4 243438.8 0 101064.6 113269.1 164432.1 182406.9 261207.7 201963.9 307069.2 192299.4 193166.2 276065 233291.8 593411.6 280769.7 527759.1 599210.2 197687.6 633674.1 198069.3 123118 540182.3 266264.2 330156.6 118683.8 0 273389.4 589059.6 309149 237775.1 345470.8 352397.7 178484.3 779286.3 307455 630142.3 1399433.5 315949.1 260865.5 330203.7 572801.4 996447.4 315569.4 281174.6 610626.8 273311.8 673280.2 85193.9 116424.7 101875 165221.1 0 152495.4 343599 388278.8 775121 404817 226235.5 195775.9 190442.7 394531.8 127888.1 204976.9 215260.5 131954 328511.9 220173.7 357308 222667.3 375474.8 356663.9 500853.4 216397.9 146079.5 357199.4 377398 304899.8 420296.3 283094.2 160569.5 463296.7 644205.3 257379.8 463371.3 445749.6 260018.2 177934.1 280340.6 417186.1 229121.4 258699.8 239384 297024.9 638474.1 824898.5 377084.4 202961.3 735771.2 1914840.7 71967.4 0 111010.4 402291.7 419917.3 608334.8 681848.3 450852.2 775131.8 562025.8 0 914819.4 486241.3 129160.1 666210.5 83886.6 283249.1 0 229291.1 415375.2 371932.3 345720 358378.7 561864 0 45094.2 369840.5 372067.8 314320.8 719214.5 149895.1 951689.5 106466.2 496406.8 767891.8 343864.7 400547.8 703109.1 632484.6 165176.1 709663.1 681421.4 149836.5 271948.7 133062.1 467738.7 376282.4 70821 51832.1 32402.5 581811.9 136624.4 166318.9 176090.7 314824.2 301320.2 325158.9 153151.4 378328.9 416769.2 292642.5 255575.6 421500.2 372307.3 399105.9 189734.8 240799.1 242706.5 335726.2 228100.9 211740.8 397342.4 496183 1111672.7 958046.7 332554.3 404651 546646.3 327818.4 422625.2 202256.5 666066.1 232941.1 166688.6 391232.3 138692.5 392334.2 262762.6 308734.4 78443.1 156117.5 224604 372992.9 486058.6 211300 0 1715103.7 180150.3 394.917_18.3 - - - - - 394.917 18.3 4 394.9172_180.2 240620.9 0 133598.8 145852.1 326513.7 306451.6 366026.3 365326.5 361587.8 372008 311285.5 311921.9 485849.8 449482.2 436759.7 350943.9 439874.3 377855.1 417399.1 426817.3 441596.6 401901.1 394414.7 407273.8 385862.7 165226.2 228140.5 348832.7 372002.5 299744.8 389551.4 356540.6 308024.1 387285.4 339406.4 321380 288017.1 367216.7 358964 648923.3 579240.6 665356 622100.7 639751.3 581816 554565.3 600134.5 559950 276381 257076.1 175805.4 149953.1 224992.1 172911.3 411274.8 501803.6 485208.1 516898.3 572535.4 488798.7 507458.7 401046.8 440045.4 351026.4 432872.2 408518.5 418710 425244 368612.1 413924.4 322054.7 378093.6 441729.3 524411.3 137702.4 140649.9 487980.7 574328.1 533954 426179.6 346474.7 520952.4 480598.8 486531.8 420791.4 407815.3 426583 518094.4 421726.9 447949.1 447791.4 406857.5 382058.8 451003.3 480552.5 399418.9 382397.7 128098.7 117991.2 29432.4 41075 141343.1 146573.2 415626.2 467119.9 571974.8 561140.8 527799.4 408303.6 508967.6 439436.3 385918.3 374318 404351.9 305734.1 411827.6 262366.9 426070.2 373017.5 408500.2 532302 374798.9 397171.6 205061.5 276554.6 288511 483533.6 482256.7 495868.4 481018.1 485703.9 379971.1 499577.8 435342.3 465635.4 175254.2 340004.7 336276.8 436962.9 525332.9 430175.3 380948.2 373371.5 419905.4 385073.6 357502.8 0 13493.7 0 0 282963.7 367679.7 520731.4 420010.9 570855.7 668638.5 441161.7 543354.1 519897.6 230106.5 492268.9 492007.9 448618.9 558931.6 382311.9 298706.8 256184.6 286459.4 294099.9 331239 448963.6 472141.3 357344.5 0 338476.7 189122.1 259294 500741.9 383547.3 414066.6 254567.2 458964.8 368412.9 480712.7 217393.3 427284.7 410555.6 336632.6 355342.7 391690.8 286843.3 470143.2 210791.3 329367.4 309340 353720.5 0 159388.6 0 0 0 0 356226.2 364562.3 385500.8 304342.4 250965.3 632007.7 582645.2 552374.1 543806.1 557964.8 531419.5 462296.9 443478.4 600169.5 366147.5 451622.3 430642.1 475553.9 376991.2 420540.9 0 0 305446.6 396880.1 430208.6 268685.1 382715.5 438101.5 334899.5 270236 170349.5 286384.3 169922 311279 377082.1 267895.9 158521.5 282711.6 265653.2 341844 293921.8 0 0 0 413035.3 394.9172_180.2 - - - - - 394.9172 180.2 4 394.9172_62.9 367402.9 0 0 0 526804.7 812103.6 584841.4 668602.5 553040.2 518138.2 512894.2 497447.6 674225.6 587828.2 545422.4 546230.6 631658 615687.5 611067.2 548964.5 492722.1 581475.7 504051 625640.5 561911.7 62258.7 126835.3 441938.3 605254.3 516895.1 549844.2 533295.6 513253.9 513832.9 478865.4 628303.8 597733.8 620815.3 562992.3 665858.9 733889.9 686242.3 541337 564111.9 570093.5 521897.6 610866.8 635382.8 127729.2 95144.8 0 0 0 0 579519.3 598776.6 671783.1 631670.7 581052.5 604273.3 624353.5 520644.4 581561.9 583904.3 732924.2 691027.3 600279.5 569228.9 605606 600378.2 528559.1 514140.6 466649.3 526810.4 75740.9 0 595016.7 570677 631913.6 671312.1 555785.4 610581.7 607566.2 576279.3 643131.6 588513.8 560271.2 631996 590176.5 450539.9 446456.8 563017.2 293258 588556.5 630754.1 552068.8 547183 128417.8 116774.7 91255.2 2784.5 0 76435 631917.1 608096.9 465535.6 681941.4 628567.3 761296.3 632975.2 341121.2 364575.7 531705.2 597141 592745 503679.6 548747.7 580985.5 516599.9 535775.2 614417.5 750426.2 531052.8 264322.4 352353.5 374914.7 533877 628969.4 568272.8 702072.2 610897.3 555677.6 581006.7 557502.3 596446.9 459143.8 620721.9 378409.1 644199.8 624791.5 573786.8 658364.8 594801.7 650112.7 612577.6 564973.7 0 0 0 0 185265.1 308333.7 376378.4 752485.5 461276.8 636943.2 604537.9 399731.4 484118.7 498774.6 491075.2 542130.9 522088.6 618555.8 506160.3 262798.8 319968.5 383107.7 499372.6 658870.9 689165.3 674119.6 432539.4 0 148649.5 668602 659919.6 653353.3 651292.1 618433.4 581704.9 513897.6 682864.1 692852.7 445930.3 681794 682842 579955.9 647603.6 579910 541339.8 708079.7 222287 565997.2 643361 521827.5 0 375662.8 0 0 0 0 640083.8 576461.8 712164 623460.8 449017.3 725896.5 584071.7 666061.9 687603.6 641697 180372.3 648638.2 718782.6 643983.4 702440.5 533598.9 587085.5 683061.4 537207.3 492083.6 0 0 482242.5 591354.3 515030.9 451486.4 514239.7 620810.7 494687 190093.4 384804.2 635135.6 241801.9 616012.9 441799.4 355079.3 188573.4 456622.2 436624.6 610811.3 456908.9 0 0 0 548151.7 394.9172_62.9 - - - - - 394.9172 62.9 4 394.9288_26.1 9405286.1 1617926.3 3881030.4 2718289.7 3727804.3 2891897.9 4790501.7 3902199.3 5856086.7 3258732.3 3328378.6 4162359.9 3100156.2 4247227.5 3900442.2 4149000.6 4486561.2 4757622.7 2002210.8 2167142.9 4655019.9 6042723 5056745.6 3624671.6 3605527.9 2700058.9 2046556.8 3750546.4 2690823.7 4320878.3 5252222.2 3402126.6 5167168.6 4192171.6 5003865.6 3031378.8 3380046.5 3547924.6 3675210.4 5777691.8 4270455.3 4875254.5 3581345.3 5491597.6 6299860.6 4919074.7 7646536.2 7794058.5 2906686.8 2401183 4402157.8 1833061.5 2276356.8 2009455.2 4350563.9 5213117.4 6543636.9 3688266.5 3891194.8 5923563.5 2760293.3 5288049.5 6395881.7 3532638.8 5769044.4 2666077.3 6466138.3 7230531 5386677.5 3305086.4 4255023.7 4630523.2 5354450.2 2700313.6 2443701.2 2437944.3 6225222.2 4794138.6 5801870.8 4311216.4 5914703.7 6728697.7 2981493.6 2939098.3 5685476.8 4342024.3 5369894.6 4055410 3083345.3 5250780.7 2989644 1505162.8 2802279.4 5211635.4 4864644.6 3761783.4 3284086.4 2521791.4 2678932.2 1911657.2 1817738.6 2369342.1 1892465 3402044.4 6306936.4 5016798 4951409.8 3750762 3414126.3 4325478 4630331.9 4785866 6269823.8 4182054.9 5250004.9 3919306.7 4157360.5 4911741 4381771.7 4573751.2 5639577.2 2597994.5 5549184.8 4367455.5 3802440.1 4243767.8 1595226.5 5291345 3703311 3132671.7 3896346.1 6337670.1 6345164.5 3482794 5066174.3 4125481.4 4129342.1 2483955 2764244.2 5918246.1 3756234.8 4275089.3 7318992.5 7000454.7 4260809.4 4577337.8 3399897.1 4643522.5 1581463.6 1584380.1 2033267.1 999575.6 2447250.3 5058727.9 3185936.4 2851732.6 5669839.4 4872529.7 6046480.2 4374731 3819658.9 4525844.8 5286028.4 5285147.3 3849149.4 5387214.5 4281375.5 4085840.9 2493539 3996748.3 6113884.5 4761149.9 5111100.7 2867921.8 2936828.4 4550037.5 6590468.7 4222352 4613340.4 7996458 4574602.2 5875822.9 4010019.5 4931558.1 5364547.2 3228698.9 5010424.2 2126664.3 6785388.6 6543623.5 3857170.3 3544165 2931321.8 3413204.5 3716590.4 4192980.4 3863521.8 2431258.3 1220271.3 2435274.1 2763408.2 3994789.8 3522505.2 5506225.3 6946981.3 5487571.9 5581871.8 5940608.6 5283080.1 5902559.8 6183402.7 6319488.3 4474072.3 4245250.1 4612333.2 738572.2 1996208 7131086.3 4665601.7 4541418.4 4655265.6 4052345.4 3017172.5 2171415.5 2541489.2 3325566.4 4274499.5 3611136.1 3372926.3 3995545.4 4370164.3 5414603.7 5711877.5 5235784.8 2775671.2 3978434.7 4863083.8 2283064.4 4437211.7 5134763.3 6025774.8 5313487.2 3539414.4 3149965.2 1964697.4 1311935.6 2362884.1 394.9288_26.1 C12347;C18521 Deoxyribose triphosphate;Flusulfamide M+Na-2H;M-H2O-H Multiple NA;NA 394.9288 26.1 4;4 394.9303_221.9 370237.9 363122 813436.2 831491.5 141047.1 492711 192951.3 903896.7 332553.2 0 231405.3 140958.3 302429.6 270510.2 271747.7 301233.5 238830.2 355068 501570.8 505348.6 114268 159239.9 251398.5 230504.3 251611.5 824033.6 765845.6 200993 389683.3 127844.5 276058.2 543254.3 255051.3 401509.1 273246.4 397893.4 251415.3 103692.1 165384.7 121433.7 130064.2 144261.5 123998.3 336418.2 5478.2 476564.4 38897.4 286197 716762.7 808686.5 393963.1 227439.2 702476 735969.8 603425.6 470728 215751.5 205994.6 242336.6 291576.5 298469.4 0 459275.6 301023.7 144934.8 221723.5 348230.7 236292.6 432019.7 63472.7 208658.3 133851.2 185132.8 0 659303.6 688591.7 310233.8 308951.5 145286.1 906376.4 135183.3 385136 872747.9 294030.5 277631.1 268604.5 0 124139.5 412456.9 275313.8 708389 0 363461.2 1152.1 550162.9 82594.7 0 581762.6 437671.9 343499.8 518132.2 739440.9 694508.6 289728.2 433068.6 396571.4 438801.3 97502.6 205644.2 531723.4 308841.5 98728 67593.9 318268.7 477182.6 287307.1 44833.3 253075 91392.7 444629.4 408285.7 48637.7 47060.2 626797.4 68238.2 361459.6 230069.7 215075.5 208458.3 186511.5 377033 515498.8 37756.2 0 308923.9 85534.6 332007.2 224820.5 443544.2 33366.5 216837.9 147458.2 521618.7 533482.5 153460.7 40180 831746.8 1021844.4 739833.8 536672.7 854379.7 448510.6 266577.6 246127.6 230123.8 324499.7 217387 177866.2 466791.5 262753.4 655198.9 291663.8 182626.9 198709.4 0 177628.2 279224.9 94979.2 175467.7 200315.3 150084.2 255926.8 280914.8 620268.5 658532 306082.2 93052.6 0 90191.2 306365.8 232681.3 142588.7 0 435958.7 109017 503844.7 94184.9 773252.2 465715.6 1309001.4 200631 193883 245073.8 92327.1 159999.5 140703.2 513521.4 467634 414180.6 897713.9 426289.2 528188.7 187196.5 174027.2 87326.3 58495.2 167265.4 295085.5 622074 458290.2 0 57960.9 68787.8 103959.4 183603.6 344935.1 66551.4 146878 643667.9 600981.6 0 358627.5 519502.5 432287 169682.8 209359.2 663697.3 252484.7 0 119735.4 153407.4 77828.2 756461.2 667602.8 138464.5 235158.8 889245.6 0 0 58798.6 289670.5 63705.1 475489.5 353472.5 371315.2 493554.4 352585.3 394.9303_221.9 C12347;C18521 Deoxyribose triphosphate;Flusulfamide M+Na-2H;M-H2O-H Multiple NA;NA 394.9303 221.9 4;4 394.9751_69.2 935100.3 663736.8 614143.5 331852.9 1473096 955567.8 1036827.1 1212178 845983.7 1375436.8 1340724.7 1187471.7 911017.8 924275.9 728122.7 1068957.5 956954.4 942753.8 900584.4 1081872.7 870140.3 993155.5 1056021.6 1175029.8 1030160.8 829466.8 804740.9 708079.3 982340.8 590203.6 475205.5 896192.3 467091.9 503825.6 768365.2 364592.1 608464.1 802439.6 649544.7 504389.1 562067.4 790066.8 700219.8 643426.5 701443.1 473161.8 541706.5 770320.4 688931.6 389243.1 414543.8 0 260585.2 477513.3 635357.5 711079.9 438903.9 795658.1 633760.3 645341.9 829315 354921.5 544273.1 747503.4 1023661.1 1434015.8 916132.4 819392.3 469864.6 802112.8 853561 775182.2 728191.6 710637.3 440929.5 0 758736.4 1034760.4 1203527.5 969003.2 1053571.5 848570.5 1263438.5 816104.7 930984.7 980015.2 915090.6 1091526.4 1066082.6 1232798 1481107.7 1000269.5 925870.1 986201.9 870044.2 996207.6 754665.9 394992.3 323228.7 0 909596 315614.7 342453.1 1233492.5 1258064.4 1087869.8 1083479 959512.6 881051.7 1011912.1 884321.5 833510.9 845592.9 916065.7 858298.2 563589 1122302.9 1137783.6 870761.9 775051 671433.6 857447.2 690521.8 481495.9 502256.7 638549.1 912562.4 824412 1042918.6 738853 844479.4 865634.1 1007469.8 599485.5 523204.1 1257838.1 897076.1 226936 917046.5 667471.1 1178285.6 1156485.3 570637.8 1069822.9 1069129.3 479252.8 0 317528.3 0 1042869.5 511279 451082.2 1075449.9 993119.1 1157789.6 1092280.1 1043911.1 1289630.6 1139350.7 987156.3 685453.1 667378.9 579515.2 760782.3 783318.1 1330276.5 1050120.8 845360.6 833129.9 1108471.9 885560.4 559342.1 736028.9 49010.7 466307.2 776159.4 708646.4 782152.2 769090.3 368822.9 808781.3 1087078.7 1307043.9 1010601.3 982406.9 398202.1 993993.5 763190.3 669666.7 628343.5 651945.2 847397.7 792054.5 789880.7 1237863.6 907030.5 750316.4 542145.9 232051.9 1241289.3 899258 867405.3 920002.7 982099.7 462619.1 724205.5 477512.8 375712.9 557082.7 481928.5 506718.7 680826.9 702515.1 929525.7 1090701.5 934865.3 839909.6 990409.9 1187559.9 704416.2 797367 858525.8 359418.4 345572.1 814426.1 866575 817560.5 728038.4 1051370.1 859192.3 789493.5 688182 818830.4 722768.2 260553.5 790288.1 718927.9 1129094.3 650546.5 769266.8 896774.1 1121203.1 988252.7 0 0 0 1718230.7 394.9751_69.2 C17116;C18552 Nidificene;Intricatene;Ethiprole M-H;M-H Multiple NA;NA 394.9751 69.2 3;3 394.9758_154.1 575812.8 229033.2 84106 351774.8 64300 275577.2 344596.1 278410.1 538260.5 156563.6 474935 329937.6 77968.8 373509.5 300637 168144.9 429348.8 244866.3 354357.4 390986.6 425554.1 310180.2 255531.7 571398.6 257260.5 317559 372666.5 445875.9 242495.3 384523.2 338558.9 384658.2 423577.5 308672.1 250319.1 402444.7 217660.2 374491.6 236094.4 303906.4 353202.9 294268 303795.2 407208.5 197394.6 206811.3 281412.3 337846.5 341111.1 519289.9 54410.2 0 353495.7 674613.3 333586.5 208718.8 344907 252567.6 384140.6 574480.5 227847.1 347908.1 288476.2 280367.7 283944.9 288829.1 201418.6 321313.6 614536.6 449397 349792.7 352354.5 419110.5 197942.8 550504.3 0 348309.6 143270.5 423232.9 307126.7 250690.9 391446.3 333719.3 295931.2 230684.6 162574.6 359813.7 219646.9 242825.5 158478.8 229927.1 252319.3 196012.8 422637.6 217683.2 245606.6 285575.7 224053.6 310042.1 184911.2 392377.9 144690.4 162595.6 174654.1 328184.9 258842.7 566821.9 527571.2 205061.8 202692.9 462645.2 216594.7 134298 234089.1 406253.3 386764.4 318175.8 231695.9 442145.6 283343.2 431150.2 209451.6 364147.9 528141.5 353910.4 264478.4 220986 306906.5 393273.1 459851.9 315656.3 131816.5 390503.3 433484.5 262917.8 272341 150714.1 341586.8 320258.8 439653.2 335751.8 303899.1 138204.2 471593.6 162537.1 317816.8 323088.1 460560.3 0 242800.4 493916.5 239899.5 371092.9 203286 324226.2 246601.1 331801.2 240141.2 247132.3 509858.1 411819.3 396845.2 235895.7 296565.8 238681.3 213251.8 220683 396791.7 366842.8 273765.8 681043.2 353394.5 217564.7 311640.8 181682.5 197409.6 334647 213657.7 217581.2 269713.8 111392.8 253754.9 249194.7 541089.9 431587.6 252743.2 211555.2 325596.6 240118.8 477265.5 304828.4 262273.2 305355.6 663987.7 358509.6 209363.1 423529.9 288025.8 158103.6 204629.8 275715.9 230351.9 372794.7 264838.6 342372.3 394504.3 146176.1 209018.8 232761 126786.7 170678.1 129725 274033.8 216709.8 243501.4 248632.7 358022.3 304826.4 494278.1 575775.8 364192.7 349565.3 144490.9 367716.4 371902.2 327854.5 213633 390394.6 562298.7 350254 264740 579782.4 271069.5 609035.4 276734.1 255002.9 418566.5 378030.6 285213.4 217109.4 405840.8 248281.6 276901 0 0 161483.8 400470.5 394.9758_154.1 C17116;C18552 Nidificene;Intricatene;Ethiprole M-H;M-H Multiple NA;NA 394.9758 154.1 3;3 395.0028_35.5 0 3883326.4 4934838.7 6209656.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7489227.8 8851595.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5929309.1 7636098.8 5252550.5 5343880.9 6173535.7 9044033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5283091.8 6827353.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8614174.5 10125547.6 5744468.2 6830581.7 6579931.6 11192771.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8864007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8640919.5 9000575.1 7565623.8 5793971.2 8351181.7 3700516.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7771921.8 4902550.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9413147.8 9345361.8 7814397 8229170.3 7812417.3 9419849.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9129577.9 9459053.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5102056.8 5910857.8 5406063 0 395.0028_35.5 - - - - - 395.0028 35.5 4 395.046_59.9 0 745700.8 1367962 566442.4 0 0 0 0 306187 0 0 0 0 0 105025.9 78251.9 0 0 0 0 0 0 0 158546.4 0 0 0 0 0 0 0 0 0 0 416766.2 0 0 0 0 128444.8 247525 119873.7 0 0 0 129455.4 73502.7 237438.6 0 1031909.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134459.4 0 0 0 0 30731.9 12788.6 0 0 449826 66447 0 0 0 0 0 55609.4 0 0 157093.9 0 0 0 0 0 0 0 0 0 0 0 971236.3 899560.6 1223269.5 0 0 0 0 0 272077.8 0 0 231753.2 0 0 0 0 0 269013.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514207 335630.1 158186.2 0 347963.4 0 0 0 178207.1 0 0 0 464783.7 211661.3 0 0 0 0 0 0 1210464.5 0 643131.1 0 0 0 0 0 0 0 120783.5 0 0 168085 0 0 1383836.3 170234.3 0 0 0 0 0 0 133019.8 0 0 0 0 0 0 0 182222.4 176184.9 0 129069.7 0 0 0 142913.6 0 0 94722.4 108799.8 0 0 0 0 1067260.7 0 545630.2 0 0 0 0 1579751.8 0 197503.4 0 0 0 0 0 0 271969.1 213497.2 68845.6 0 0 123983.5 0 0 0 63251.7 83690.6 0 0 0 0 0 77029.2 0 72954 0 64738.3 0 226687.4 0 0 0 940726.8 0 0 0 0 0 395.046_59.9 - - - - - 395.046 59.9 4 395.0961_22.1 3245625.8 3705366.3 3027437.3 2829085.3 4938678.9 3749494.9 9170972.6 6477003.5 4119288.7 3416994.1 8842674.5 8410533 4408635.8 6305148.6 9271755.9 5993717.3 4687647.9 1721242 5148143.1 2652565.4 2037617.6 7830014.8 9166359.9 8244196.8 2638666.7 3097545.3 3525452.7 8567431.4 2768134.5 4589029.1 3275901.1 2124487.9 2052244.9 5797040.2 3353130.8 5738044.1 3688527.3 2960485.8 8401927.4 4917325 1507331.6 4703526.9 5251336.5 3611858.8 5228188.5 7917497.2 3191240.1 3509163.9 3028421.2 2890274.3 0 820582 2658717.6 3021852.3 7424516.1 3537847.2 5158163.3 4022190.3 8231641 8008983.1 3829032.5 8303924.3 7384058.2 8593680.4 7866908.9 4276705.3 2689231.3 9724507.8 3788329.8 2923811.6 2742302 2655195.5 2982583.8 2953508.1 2321984.8 2410462.4 5664076.1 7019561 3295070.1 3430485.1 4214413.5 9549556.3 3046439.6 7208174.9 7102692.2 4715812.8 2709444.8 6613778.4 1959382 5196935.3 8589026.3 3695229.9 4036316.6 6207863.5 2574189.5 6530869.3 2058229.4 2921205 3038331.2 0 0 1958392.8 2029662.2 8462907.5 3948826.9 7741028.3 3732748.3 2337619.7 2006898.6 3306945 7464604.4 7296128 2683367.7 4196225.1 3562293.2 2498579.5 4242682 9165297 5461319.6 2539345.9 7240742.2 2354964.2 2628822.5 2433086.3 1801296.3 2852718.3 3253167.4 6259709.7 8673846.5 6604140.4 6480787.8 4647966.2 2591049.2 4569659.5 2335503.8 9721334 7712291.3 1268960.3 4740218.5 5149868.2 7283029.3 3818460.2 6259522.5 6671082.1 5254921 8289651.6 4518307 5708296.7 0 0 2456746.5 1529456.7 6262825 6348581.2 6848487.5 5489265.7 2923725.4 8130010.9 3076282.7 3207141.2 3245636.8 2642911.8 5684105.4 2186461.2 2464955.8 5181568.5 4935243.7 1891987.3 8016030.2 9042551.3 7605398.3 3577726.7 6654871 3401909.2 2752010.3 6349847.9 2776452.6 6814594.8 3956009.1 3987473.7 1663424.6 5805503.3 5243430 4085681.4 6052236.1 4122338.6 10690533.9 2699351.8 10511108.9 1348617 3086751.5 5638928.8 3099753.4 5371239.4 3601587.6 8313555.4 3911652.4 4448739.7 0 0 2893755.6 2874153.6 3596921.9 7707172.9 7334818.1 7457123.8 9018874 7250730 8547785.9 2953161.7 4414422.1 5453038.9 2234003.8 6427514 2501224.9 7238653.2 5300850.6 6538214.7 3162305.1 3886733.8 1580085.4 2606101.4 1872786.7 1761738.4 4899049.1 4261443.3 7838404.8 8125047.1 8830890.2 4316749.2 3558715 3958173 5907258.3 4583970.9 0 2911091.4 4430525.4 10415051.4 2811614 1980299.5 6739911 4314651.3 6584447.6 2821598.3 2311835.2 913068.5 4335773.3 395.0961_22.1 C01207;C01957;C05584;C09769;C09800;C10833;C11673;C16963;C16999 3-(34-Dihydroxyphenyl)lactate;34-Dihydroxyphenyllactic acid;Secologanate;3-Methoxy-4-hydroxymandelate;Vanillylmandelic acid;Asperuloside;Swertiamarin;Syringic acid;Syringate;4-Hydroxy-35-dimethoxybenzoate;Gallic acid 35-dimethyl ether;Geniposidic acid;Gardoside;Futalosine 2M-H;M+Na-2H;2M-H;M-H2O-H;M+Na-2H;2M-H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=PAFLSMZLRSPALU-UHFFFAOYSA-N;NA;InChIKey=CGQCWMIAEPEHNQ-QMMMGPOBSA-N;NA;NA;InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N;InChIKey=ZJDOESGVOWAULF-UHFFFAOYNA-N;NA;NA 395.0961 22.1 4;4;4;4;4;4;4;4;4 395.1139_80.8 0 1845824.3 2147263.7 2258371.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1876236.1 2050802.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3370157.9 3088453.4 1438011.7 1289866.3 2711136.6 1807014.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554292.2 2660629.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2918226.8 2868437.1 1539846 1492614.2 2525843.6 1993034.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2934865.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3387208.1 3288119 1706033.1 1355392.3 2707984.1 3187765.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935759.8 3582185.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2883826.9 3292082.3 1505400.4 1520134 3153972.5 2857143.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2927825.4 2914460.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3302277.2 3793348.3 1632792.2 0 395.1139_80.8 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 395.1139 80.8 2;2;2;2;2;2;2 395.1518_172.4 0 352501.2 0 0 293070.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329038.2 0 316290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292664 0 0 0 0 300980.6 0 0 0 0 0 0 0 0 0 0 0 0 284243.7 0 542423.3 0 0 0 0 0 0 0 879900.9 0 0 0 0 148846 0 0 0 126068.7 0 192287.7 143734.2 0 0 0 0 0 0 0 0 0 0 0 0 0 405715.8 274771 504318.9 211662.9 221553.4 223360.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122506.2 0 0 0 0 153203.4 0 0 0 0 0 0 0 0 103587.9 0 82613.1 4522852.1 0 0 0 0 0 0 0 102558 178680.9 0 352576.9 431368 448191.3 891780.9 802495.8 676403.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185408.6 323362.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600598.8 1267828 762572.6 678954.5 601740.1 568632.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459651.3 669251.3 0 0 84997.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459338.7 456035.7 654628.5 541983.8 395.1518_172.4 C10063 Gartanin;1358-Tetrahydroxy-24-diprenylxanthone M-H Unique InChIKey=OJXQLGQIDIPMTE-UHFFFAOYSA-N 395.1518 172.4 3 395.1622_49.2 3169943.1 1862019.5 2542985.8 2580546.4 2892767.1 5760227.3 3040366.8 4558449.1 5971850.4 4140029 4179504.3 3052345.8 3521819.8 4640589.2 6114432 3264258.1 4059015.7 5009513.4 6653183.6 3707611.3 3842564.3 7391576.6 2644496.3 4474391.5 2938333.3 2182217.4 2435643.6 4609989.2 5831140.3 5425594.3 4612984.3 4359908 3475562.5 2438627.6 6100569.2 2711840.5 4579601.1 3054409.1 6251368.7 7378767.6 6640242.5 6190005 8415585.9 4332211.6 6849627.6 7041382.9 6601590.8 7113110.8 2947757.4 2861357 2578798.5 1687432.6 1341422.8 1725077 7217626 3666667.2 5028247.6 6080289.9 3853521.5 6076149.2 3851867.6 8742009 2784750.2 6912213.8 3349751.6 7385911.1 5444413.1 4287415.2 4097263.6 3314237.7 7141810.5 3916087.8 4434565.1 3942433.8 2125988.3 2747391.9 3243712.8 4360008.1 4659722.2 6363679 6053217.8 3166148 5311477.8 5246610.2 4506714.2 4691259.2 5136322.5 5238152.9 5675209.6 2310788.8 5186280.8 6646332.7 4382797.1 4379483.5 7139568.4 3930145.8 3164489.3 2307983.9 2649777.6 2201025.7 1767158.9 2398172.9 2130102.5 3542402 4517730 2978339.6 7362984.9 5098155.1 5262756.7 4188025.5 3227982.2 5025164.5 6361117.4 4890825.2 5044556.9 3762858 6892020.6 5418719.7 4794494.3 4757650.1 3848495.1 5968735.3 6676180.3 2314406.1 3954797.9 3244829.1 7229451.6 4134050.1 3191920.5 4170624.8 3996349.7 6686567.2 6095148.2 8087321.8 3998299.6 3428547.8 6248273.5 0 3279137.2 4159472.7 4751378.5 5363687.2 2803171.7 8290183.3 6445534.9 2310338.7 2656909.2 2885836.4 1594360.6 2534521.6 2757760.5 3212527.1 4546727.7 3396387.7 4510245.6 2270686.6 4554574.3 3908337.5 4274793 6188826.7 5311488.8 6369868.3 3732780.7 3881940.4 7300774.9 9709656 2712916 5938563.5 3130943.2 3886221.1 2471753.7 4107385.2 4258244.8 2868356.4 3216876.4 4994410.2 2382392.7 5799948.2 4449054.8 3694884.4 3753361.5 7991665 5171691.8 5409431.9 4113973.1 4440546.1 8291368.8 6198431.7 2845846.4 3691544.5 5496822.7 2817095 8574217 4640879.3 6199402.8 2827587.6 3928983 3990033.2 2727473.1 1346509.5 2849791.8 2879317.7 4847984.8 6077445 3491471.1 3972806.8 3627753.7 1676936.3 7159384.3 1809265.4 6177264.6 5303962.5 5829891.2 2697925.8 3424964.8 3987852.1 7561283.3 4968881.6 4557608.8 6107085.6 6840135.8 4562395.7 2297558.3 2394859.4 6599260.2 6024315.1 6260856 1765445.8 4237730.8 6866302.2 5149146.1 6708256.8 5012875.6 5554422 0 5594701.4 3978588.3 7431082.9 4588181.4 2823010.5 2939466.6 4603726.5 5452845.9 3175691.7 3035873.8 2923856.1 3642890.2 395.1622_49.2 - - - - - 395.1622 49.2 4 395.1895_212.5 642078.4 227683.6 451285.4 57235.8 213536 367722.6 11899.9 5682.7 48339.6 21036.1 1836119.6 235880.2 0 0 1406913.4 91491.9 0 0 780204 154212.8 76113.6 1118881.4 0 1856008.8 35030.1 707799.8 349386.8 1399311.8 0 216754.5 839799.2 0 36503.3 1003887.9 657604.1 637673.2 105260.3 221681.9 122056.2 0 64511 63279.3 55500.5 282063.6 0 3279.7 0 0 157880.6 367120.2 579940.8 175448.1 169146.3 407661.1 0 0 0 70636.3 1125030.8 0 337458.1 1125328.8 0 100878.8 1026550.7 0 73705 975100 360163.9 1028636.3 235325 1011572.2 0 0 171713.1 256791.3 978873.3 0 229431.1 86537.5 969030 0 0 0 45141.1 0 0 0 0 67712 1076816.9 92975 1292534.3 1251252.8 0 1860254.2 0 311526.3 116726.3 853039.7 377302.6 3055.4 37026.5 59837.3 312093.1 8939.2 215702.3 18145.3 116986.3 71212.6 1362343.1 208043.5 330039.6 101891.8 93729.4 281652.3 34413.1 1254744.7 17298.4 52934.6 0 41976.2 760.8 296381.8 122382.7 122442.9 197887.6 884520.4 168028.1 109539.3 1457213.7 38458.3 187637.5 24764.7 38451.8 2411479 1118182.4 1347436.2 18879.4 237903 15284 0 134714.1 942719.9 84937.2 82316.9 237355.2 359640.6 426667 515848.9 323592.6 416198.2 524963.8 2563898.5 1039088.2 12409.1 173889.4 28799.4 50997.9 274860.8 242546.6 54321.4 699683.9 741990.8 1587883 49815.9 216959.7 28408.4 686407.3 0 366172.9 1389797.2 134463.6 93446 0 315.1 272536.5 923098.6 204047.3 32816.4 157245.2 0 0 0 123302.4 706571.6 553698.4 103587.7 222254.2 126169 0 341668.3 131792.7 206443 162007.9 45019 1042626.3 0 0 336818.9 213031.8 67146.5 50708.9 302000.2 257710.6 116193.2 165666.7 2990560.8 62085.1 1023716.4 68203.6 0 0 54603.7 159507.8 1200089.6 52367.1 1612848.6 152514.5 81093 54019.6 118942.2 346702.4 78084.9 52652.6 0 1015800.5 775285.7 363641 217705.2 210690 422458.3 306638 836701.1 104378.3 296697.1 69012.4 198705.3 209923.5 93409.4 51488.8 106218.9 386277.5 180184.4 138578.2 248930.6 51354.7 395.1895_212.5 - - - - - 395.1895 212.5 4 395.1898_60.8 12012913.8 12600632.3 18864284.3 18586059.5 13039517.1 28076782.2 21381453.8 18923428.4 56135765.6 20266657.2 29994086.7 36004341.1 13524918.9 32834461.2 30357784 25126712.3 16931305.3 18795401.7 16494590.8 9879400.1 11081178.1 26700938.6 19118887.1 36348811.3 10030792.1 20393830.4 20314415.9 12148548.6 25442407.4 30564719.5 19584968.3 17437677.7 28021785.6 9310178.5 46068485.4 29583341.6 23936235.5 14183303.7 53831454.9 32798206.1 56507573 38120238.6 21983691.6 13308709.3 30205192.6 35501446 33766237.5 43493902 18624172.3 18204532 16985786.7 17204407.2 23700388.9 22794295.7 26377983.9 13428419.1 24863408.3 25619668.6 16141244.3 16822596.1 15101289.6 25391779.6 11713452.1 30571254.6 17126968.9 24061678.9 57617034.6 14117302.7 17235915.6 8327853.9 25683514.1 36072460.9 34953729 20494266.8 24214292.7 24232697.7 43563357.8 37755130.8 15379142.9 7066297.7 42162232 13734406.8 34116077.5 11042262.7 31322727.1 58672922.3 22703740.9 31341079.9 18901979.5 8722503.4 38035030 42162566.9 22184841.5 31838220.1 13325318.1 18529164.6 11134006.2 23164176.3 21931104.8 19994801.8 17481454.7 20976758.7 20623947 17998424.4 33906036 39259878 14084305.4 10683897.5 32261511.4 17730411.3 14837677 24483664.2 14229091.9 15158514.5 40055192.1 13524488.8 23645523.5 16528806.3 19330693.9 24564985.6 17520700.8 13174779.5 26985970 21406252 22430527.2 15287624 21072397.4 23267718.6 33405754.3 23360713.3 24419943.2 62748360.1 42660421.7 33969616.5 21186350 59729736.1 14676187.3 15084605.5 31992429.9 32900354.2 23261302.2 14221510.9 15377945.1 57502319.1 29835562.6 15931789.8 21410408.7 21490286.8 15401269.6 14700852.8 16029112.4 17198986.6 26428335.5 26896534.3 33173372.4 10933006.6 17169701.4 20212466.2 14858956.2 24773645.2 30454647.2 30458748.5 8582094.1 7088792.2 41510149.7 65419561.3 11442889.9 28593114.3 37267707.9 27084537.6 4459838.9 20709853.8 32382493.8 16734735.2 17956143.9 44656855.5 5975158.8 15292217.1 23386884.4 18483460.9 21150208.3 35655832.9 27812943.5 40204680.4 45344012.5 21385179.4 36371840.9 26262294.6 22733236.3 9221187.4 35469794.8 18211743.1 37078934 35494102.9 28864151.8 18485130.6 23862060.7 23773517.1 16007215.1 13919097.1 17882664.4 17774272.6 21568512.7 31588420.9 15983561.5 22121992.7 33388808.5 17987679.3 52166088.3 10465540.2 23238870.6 20570288.5 25153880.5 16587185.7 7474240.4 35176793.9 55355359 27886690.5 12148346.9 25238243.3 33821678 20559441.5 17607899.1 17600023.9 27967487.9 36208309.1 28589248.6 7452743.9 37209193.6 35849654 14739367 32318560.1 21727529.6 27544239.9 22556832.1 29090395.4 26486780.6 65018280 10575499.4 15458757.8 28994445.8 19349479.5 37211054.5 17900909.3 17555573.9 16175311.2 13383333.6 395.1898_60.8 C14638;C15726;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M-H;M-H;M-H Multiple NA;NA;NA 395.1898 60.8 2;2;2 395.2043_177.8 695865.1 770129.7 3263632.9 3332028.1 0 0 0 0 600218.9 0 6658979.9 0 470435.2 0 0 466993.5 0 467034.6 0 0 0 0 0 2101362.4 0 3376140.4 3378623.9 2015406.4 0 10629927.6 0 0 4719330.9 0 0 4144473 2022361.5 0 0 468763.3 509969.6 0 497054.8 0 0 0 467246.1 493680.1 2769496.7 2933161.8 825976 858987.7 4396749.2 3860433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4285591.9 4223289.4 0 0 0 0 2873183.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4538538.5 4196140.6 476474.1 684402.3 4320031.4 4553748.5 0 0 0 0 0 0 0 0 0 0 0 2192711.7 0 1824366.8 710262.1 0 0 0 3420412 0 4700476 0 0 0 0 133861.3 0 0 0 0 0 0 0 0 0 0 0 0 0 28084.1 0 0 0 5249050.4 5295302.7 1413562.1 0 2993774.9 2958025 0 1725824.1 0 0 0 0 0 0 0 0 2657876.5 0 1681785 0 0 0 3092156.2 0 0 0 0 3349127.2 3099367.5 6109260.9 3036772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5050758.4 5431559.3 443699.5 258397.1 3696598.1 3720122 0 0 0 0 0 0 0 1716193.7 0 0 0 0 0 0 0 0 0 0 0 0 4028219.4 3792534.7 0 0 6285941.2 0 0 0 0 0 0 0 0 0 0 0 3360487.9 0 0 0 0 3838138.8 3855726.2 1152647.6 0 395.2043_177.8 C08952;C09097 Gypsogenin 3-O-rhamnosylglucuronide;Calycanthidine M-2H;M+Cl Multiple NA;InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYNA-N 395.2043 177.8 4;4 395.22_229.6 2213712.6 1825611.5 1927792.1 2067832.7 2951247.9 6962073.4 1155020.8 4876524.2 3323942.8 5769504.5 5977290.7 3166520.8 4582931.8 2857726.6 7471042.3 3983697.3 4690601.4 4119842.3 2971724 6369474.3 3580894.9 7170429.2 1775871.3 4563344.5 2254084 4698091.4 4199412.8 2870162.9 8412138.8 6034384.1 5482225.3 6020139.3 2940781.4 3053102.7 5034062.7 2674143.9 6059137 3223274.3 3373106.8 6213803.7 734437.7 3998888.4 8994652.5 5958443.9 5296641.9 6960533.7 4589307.8 3517562.2 4427199.5 4498823.2 4807079.7 4521838.3 5056622.4 4955351 8705617.6 4614214.7 2659511 3716404.3 5272611.8 3835620.3 3411308.9 2344664.4 5613381.4 5946529.5 3107806.1 6663338.1 6438929.8 3345783.4 5731951.6 5427765.7 1795793.3 3810893 4174688.5 7979966.7 5109896.9 5031676.9 899567.2 4113658.9 3476554 7561844.2 1275625.5 7395817.5 4950814.3 5687284.2 1619522 5630538.2 2240464 2969609.8 4517993.6 4471190.1 2236659.3 925383.1 2128255.3 4898042.5 6135703 3237738.9 6850717.4 3876693.1 3765904.1 3753426.1 4761604.5 5009095.7 5035578.4 4721731.6 3015660.5 2399678.9 6847143.9 5439155.9 3010152.4 3884748.2 7276173.7 3695394.2 9357660.4 3124022.2 4843689.1 3566584 8075496.7 5598989.5 5447849.4 3936124.5 1493409.2 7461467.4 3690064.3 4515305.7 3373515.9 7262936 3729746.8 3080051.2 3843690.8 3089026.1 2320223.7 2999414.1 5799926.9 3982409.1 1937447.1 2470616.3 5113115.3 2377967.4 2716299.3 1650129 5537580.9 3813198 1519779.5 1566162.3 6639958.7 6738167.4 3585496.3 3788911.5 3233061 3629976.7 3578735.6 3663831.8 7208442 4435801.6 6620987.1 3756411.5 2655556.1 3515239.6 2959652.8 2862499.7 3133552.2 3842535.8 894668.6 3909311 6956882 5220399.7 4375399.8 5838843 4586541.9 2349494.1 3466690.4 9680721.8 2118633.4 3030043.2 3143009.5 2990808.3 3228306.8 3259254.5 6482715.7 6261378.9 4543350.9 2298372.6 5600044.1 3821870.5 6351950.8 5068463.1 2190682.7 5871404.3 2723121.1 4719625.9 1555415.7 6974980.3 7300709.9 5992641.6 3022109 5145481.8 3018453.1 3251420.4 2827990.6 3872110.3 3735194.9 3866439.8 6037852.8 4302190.3 4112925.3 5628347.2 4151490.6 4564042.6 4977886.1 3050909.5 2320246.2 3074711.1 10071858.3 2939895 2705076.2 3276889.6 5693645.7 2618749.7 8069743.4 6005038.2 4811857.3 3803263.5 3542646.6 3407076.4 2748388.7 3786205.2 3810964.4 4905949.3 5490434.5 2904692.4 2600174.7 4449817.9 11117295.2 5174257 0 4734906.9 3552429.7 2659873.5 3099065.6 4793882.3 2273945.7 3341779.5 3292480.5 3299720.7 2677062.5 3369856.7 2922455.8 395.22_229.6 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 395.22 229.6 2;2;2 395.2436_83.8 50000.5 1770270.4 413318.6 691074.3 145939.7 179995.9 245970.6 160030.4 170548.3 258253.3 1030994.1 158425.7 89571.7 51812.5 165923.6 100796.4 105027.6 211971.7 1598452.9 113024.5 189343.1 170862.2 244375.5 337862.2 158763.4 171002.3 224094.2 1263043.8 214779.2 1436719.9 181927 248849.8 433035 61759.5 237169.4 427332.2 358494.7 196647 263555.8 42243 179796.1 44863.2 0 7693.7 5291.5 260410.6 118235.4 258088.2 0 218741.1 1843475.9 2178119.3 436712.9 227280.9 299567.8 162433.4 0 275196.8 209991.9 199920.8 225867 0 212638.7 116678 213935.4 282600.8 161294.3 199248 150342.8 0 659092 97077.9 203230.3 286609.6 372175.3 332569.7 0 180298 142690.9 211509 357076.8 228345.5 337136.6 186800.8 265029.5 212013.5 165602.8 113530 340743.7 237034.1 241457.3 335604 183623.2 338221.4 191761.9 0 256201.9 770342.4 225964.2 2469788.4 2426343.9 345280.5 186305.8 137164.1 229308.6 246320.5 80005.4 188120.4 102927 293890.2 460458.5 225141.1 515119.2 210123.5 858994.2 235439.6 0 459622.8 411849 89840.6 0 758076.5 271908.4 193202.4 180044 216782.8 74159.8 254535.2 0 239829.6 0 276240.8 186623 186286.1 71956.5 308552.1 207096.5 0 198743.9 200031 189623.9 201052.8 156287.7 218994.4 225031.1 295663.3 247470.6 388552.1 2024887.4 1317748.2 237946.4 235920 279652.1 283397 195098.8 184114 195570.2 222042.4 167014 135559.7 0 234083.8 224413.6 208796.4 223704.3 185979.5 152083.9 237253 281098.6 199223.6 202171.8 2194413.6 258093.2 275351.5 189797.2 355325.1 266395 183963.5 256261.7 169684.6 202456 245874.1 182070.7 186424.7 0 190255.5 232486.2 2455272.9 219384 223244.3 177624.4 188860.7 270415.7 253106.4 283303.7 197029 294291.3 0 1363896.6 1634483.5 1247465.1 337378 0 46731.5 223198.1 102073.5 133206.9 163430.9 72409.9 463595.8 346815 201314.8 371427.4 0 310930.7 44218.3 183820.2 177339.5 73705.6 0 275151.1 9443.8 1094870.9 327310.7 0 165586.1 666325.9 276059.8 248642 341938.2 140476 251196.1 177494.8 270832.4 0 31152.1 159745.2 222735.1 575505.2 94659.7 252443.1 153066.8 302088 584293.3 702309.2 2044465.2 153502.1 395.2436_83.8 C06764 Tetranactin M-2H Unique NA 395.2436 83.8 4 395.2437_190 1731516.1 1291042 1639864.8 1360573.8 2291982.8 4109073.8 3100453.5 1934040.7 2533976.9 2352891.7 1815456.5 4757228.1 2932557.1 3547182.5 3097220.6 2560167.3 2988565.8 1803746.3 2733261.2 3253014.2 2519661.2 3840736.7 3271243 4666939.9 4381661.3 1661569.3 1466627.6 2280412.4 3583009.4 5723060.5 4879722.9 3681571.4 1861080.4 3382398.7 3822825.8 3083498.5 3221875.8 1326226 1519202.2 1368005.1 2137718.5 1565712 1576400.1 1656992.6 1557574.3 3009858.5 1269870.2 0 1482910.2 884128.6 987233.3 2082283.6 1098877.1 1018769.2 2023572.2 3142005.8 2850609.6 1609259.8 2225721.4 2136880.7 1761428.5 2864878.4 3665065.8 3399204.8 2597425.1 2708746.5 1141325.1 1486490.2 3388252.8 6012326.8 719827.2 2309019.4 1972201 2691464.4 1056570.1 2701740.1 6587491.9 2662748.5 2529166.1 3098939.9 3002849 3521371 4116941.8 2148804.5 2137066.4 1691961.9 1775990.2 2517879.1 2752284 2209923.6 2596381.7 2726905.5 2020257.6 2647122.8 2099499.4 2604297.1 3665782.5 2243143.6 985454.5 3326871.6 2185781.5 2266808 1595529.3 2689404.1 2921093.2 1497837.9 4572977.4 1424912.8 2016286.6 2179199.7 5817736.8 3055113.5 4132818.6 2457437.2 2639020.9 1250422.6 3705638.8 1417264.8 2434472 2164708.2 1658625.5 2731028.7 2312376.8 727794.9 2356629.7 3404684.3 1594849.1 3855304.7 2007520 3994787.4 3713619.4 3158412.9 2907312.1 2316730 3728587.6 5145774.4 3106019.4 1231868.8 2104951.2 2487735.1 3714371 2608241.9 2184224.8 3960111.3 2270439.2 3285687.6 522134 2079349.7 2948435.3 1164473 1527536.3 2059165.1 1749463.1 2981347.7 2027837.6 2669343.3 1932427.4 2152168.7 1690830.3 3793182.2 1303301.5 2126960.8 3600787.4 2651258.6 3079307.1 2138453.9 2019648.1 1957187.7 1600835.6 2613038.1 3125800.5 1001630.1 2620436.9 1127979 1411058.5 2963572.4 4177671.2 3430569.9 4414854.5 3144713 1477716.2 3430719.5 2947170.8 3436041.6 1869925.3 1374815.3 4917201.8 2070559.2 6090177.7 2303473.3 1705459.3 5165144.9 3029497.2 2521774.9 2319332.8 3927477.4 3490275 1194414.4 1538507.1 1645460.2 1717181.5 1578823.8 1261434.2 3873939.9 5920924.6 1568079.3 3140672.4 2520106.6 1052820.3 2194703.6 2164361.5 1220127.5 1709625 2848043.3 3235030.4 3211375.3 1985688 2369392.2 2341271.9 1517540.2 2105809.3 2382879.1 1862248 1486168.7 5730501.7 3659641.4 2835092.5 2158051.3 3116537 2035481.6 3315627.8 2743263.6 2052812.1 3554337.2 1757111 2715258.8 3804679.6 5717522.4 3909594.9 3110687.6 1561038 2201859.7 2172230.1 1026729.5 3078475.8 1399838.1 2679375.8 395.2437_190 C06764 Tetranactin M-2H Unique NA 395.2437 190 4 395.2747_20.1 0 0 0 0 503370.3 576190 619527.1 1410887.1 538412.3 500849.6 575804.6 670618.9 673629.2 556961 569656.6 2416272.4 693575.7 766714.2 719963.5 1721851 929105.4 1766524.8 684680.2 735643 613575.5 740326.4 817438.5 1004642.4 1954892.1 753318.4 726925.4 750097.5 1464689.7 1557339.8 636458 655951.2 661429.1 687397.2 625576.6 672249.9 986606.4 1734165.5 1351882.5 1013868.6 680520.6 689144.5 909214.2 747928.5 747936.4 686888.1 760019.2 234046.5 2169936.8 2293455.2 588130.1 597603.3 356649.5 499574.1 642192.3 994831.8 554159.2 196335.4 646430.8 734586.5 527996 848808.8 842380 1025286.4 760428.3 677217.7 437276.6 1157566.3 1126947.1 1296662.9 832604 386958.6 1412289.4 1248858.3 1184055.1 499903.2 932348.2 1008126.8 1268668.8 1826064.1 464673.7 1170200.6 1489595.8 601243.6 1041809 1255519.7 1146911.9 1242409.4 1378923.2 1633463.4 1241040.8 423962.2 847142.1 333550.7 251936.7 726297.5 1017378.1 979487.6 691856.3 828924.2 578437.7 783163.9 866695.9 1524950.3 974207.5 820357.6 898987.2 501120.2 644426.4 905658.5 556611.5 833250.2 919908.7 1169593 529584.1 1093223.4 945037.1 1320185 752644.1 450005.2 907394 1280007.5 1190145.1 1382988.5 1209412 806578 855099 992167.1 1144600.7 378266.5 434713.1 825639.3 907748.6 469735 732663.1 1039642 558193 561077.8 792070.8 1183771.5 711333.4 795393.3 1457081.7 3675742.4 1091922.8 0 117803.3 0 1018391.6 782637.2 545250 1169690.2 913063.1 1052155.2 1138909 1110004.6 772317.4 1033130.3 1517236.6 1612129.6 392614 657943 1162981.9 843422.3 1263794.1 1093110.1 1016627 1350074.1 1986151.6 953387.4 616820 102546.1 203219 765233.5 1224643.5 879403.5 885980.8 1002599 814504.8 1448532.2 1063832.7 1764662.8 504402.8 1218415.5 2066474.3 1523335.4 970580.3 1369112.2 1486692.4 662734.3 1037413.9 316601 376601.1 604812.1 594839.1 434247.6 320957.2 112060.5 988214.1 1232584.3 1037610.4 525180.5 964670.5 1213346 1447995.2 1131713.6 798240.1 563990.3 990298 1679246.7 885525 928684.1 799980.3 595150.1 1603947.3 1351602.4 1717433.1 746900.2 767470.8 800888.3 999608.1 1343410.9 1220619.5 906850.5 2011531.4 749236.9 781453.9 1113354.7 396210 2021114.7 456453.7 1141786.6 1332957.7 1002462.7 743993.7 1386788.3 1224748.8 561097.5 1152462.4 0 168915.5 170543.5 396520.7 395.2747_20.1 C09675 Guaiazulene;14-Dimethyl-7-isopropylazulene 2M-H Multiple InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N 395.2747 20.1 4 395.2747_278.7 120284498.8 80155210.8 80140988.8 79948356.6 86049908.8 105632761.2 96373515.5 98632202.9 95740818.2 105844918.8 85215459.1 104163044 101519502 99437421.6 109683132.8 105707212 97348376.8 101800541.9 113811720.3 120425085.2 103091016.4 114766186.1 109330293.3 111118350.9 139688706.8 100492476.6 94000113.8 115521787.6 180390979.7 92560011.1 113119685.9 101789354 103484466.3 120857046.6 137576674 125958138.3 127875252.1 153273581.9 143398513.9 140684094.4 163186697 159040158.5 157118576.1 129560600.5 141592909.5 181791151.4 135214121.3 134205052.9 120661976.3 101057966.4 113820991 90440822.3 89946087 90019649.3 115521050.3 113989882.8 115004423.8 116502911.6 149963833.7 117352645 137273267.6 141530267.3 129986019.8 113002849.3 114158110.5 145268004.1 108869758.2 105838268.1 121767728.7 126751309.8 138057882.1 128199885.1 116402618.6 130714975.8 107120306.1 80905562.4 85854684.1 144817258.6 159029391.7 158813307.6 126475246.4 124008801.2 158780581.9 84967515.4 81943532.8 109093938.8 109790657.6 96693016.8 171385854.3 120368089.2 149579527.5 115919554.9 117071056.9 138970394 131420843.8 122104438.2 145053085.9 75313886.9 70207804.5 72130604.9 96746876.5 91215367.8 84519801 124977238.5 132608633 115541121.6 127030235.5 114431002.6 123494709.8 139476988.2 125441451.7 124615984.4 120655221.1 122679237 126708226.8 99467577.7 128625005.6 116137449.3 115577552.3 119421430.7 119394433 117382521.6 106037220.2 85403257.6 119563422.9 132131088.6 160602454.7 124881220.5 153147075.6 113522907.6 101064137 118020092.6 118878278 123761853.6 104565109.8 173203061.4 149537722.8 47273496.8 144615028.9 170683578.3 128957631.1 106872890.2 122531100.9 118141191.2 142406697.5 115727598.5 105724591 102672409.4 88752020.3 47881666.8 60128093.6 57174672.8 121713764.4 112380962.2 177324224.6 120550504.4 148064821.3 136148525.1 115417297.5 136246252.2 118782962.5 110538539.6 119285117.2 134589027.4 143886290.6 156177568.1 127595512.2 143887869.2 123190746.4 107120823.7 108542320.8 99431455.7 118579786.4 123606092.1 97818035.3 102474819.1 117165867.1 146236094.6 125455057.4 99145685.1 121506606.8 122202215.1 121085317.6 132898498.6 121448504.6 139916449.8 150878744.6 120307424.6 101917251.8 129744651.5 118516852.2 137316793 124765060.3 121733998.7 138371891.1 117840269.9 159163287.3 90557960.3 55034339.8 94941549.5 79058808.9 97374909.1 131730216.5 143257063 129979962.4 153186364.8 147759902.7 138792987 120811470.9 124850331.8 133256832.5 140817307.8 136179843.8 151821523.2 137750330.4 124600325.8 118563387.8 137914440.5 113792714.3 131722351.2 130626344.1 119059484.5 98718625.8 101534855.4 150675450.4 121044065.5 124195889.6 111334687.7 128497034.9 108717069.7 126887058.9 128811917.1 121354396.4 105644710.1 44673747.5 89937082.4 165883596.5 159652267.6 106548778.7 92369916.5 117379976.9 118445216.6 110013720.5 70112881.6 69983527.3 76464148.1 103218891.1 395.2747_278.7 C09675 Guaiazulene;14-Dimethyl-7-isopropylazulene 2M-H Multiple InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N 395.2747 278.7 4 395.2835_278.2 6487939.6 3484968 4659814 4606444.4 4631058.2 0 5913328.6 5572710 4956793.8 5396736.5 4897208.4 3959996.1 4503082.7 6049508.8 6027906.2 5990030.1 5110202.9 6402158.5 6351399.7 7142992.9 6595797.7 7111177.2 6255257.6 4730460.7 8440826.7 0 4841405.8 7291390.3 9662473.7 7479102.9 6885991.7 5951401.4 6064304.5 6026222.1 7596064.7 7699817.6 8805677.7 8458401.2 8106566.6 5208937 8681111.4 8298343 7345237.7 6682702.9 4521571.5 9964843.2 5104081.7 6814233.5 5651505.4 6442636.4 5533266.1 5005068.8 4311662.6 4540843.1 7577976.8 6750486.6 6550654.6 6875238.5 8821476.4 6404384.3 7140814.8 7638594.8 6975885.3 6017951 6071287.3 8561712.1 5694820.4 6059938.7 7753946.6 6564411.5 8520577 0 6270490.9 7134882.1 6309756.7 5503624.5 3203323.1 8190342 8443180.2 9871060.7 6308591.1 6449980.2 6998722.3 5303243.4 5179169.8 5491554.3 5644982.7 4016014 9077387.5 6780866.2 6621824.6 4777195.1 5703061.3 7496111.7 6987132.8 5367909.3 7874727.4 4051061.6 4342053.7 3681918.6 5024214 4995141.9 4389781.4 6748168.6 6923660 4213220.8 6517650.1 5649298.5 5223973.9 7512207.5 5555265.7 5855073.8 5799784.5 6504726.7 6018484.5 5235669.2 6773416 6530889.9 5574612.9 5869345.3 6594121.2 6734853.5 5634702.1 4505862.7 5811108.7 5616714.9 12780027.3 6324133.6 0 5851028.5 5644430.2 5488592.9 6607340.7 5560710.9 6261728.5 10885028.4 7787953.7 0 7925856.1 9527920.1 7194198.7 5802351.5 6464316.7 5024589.6 8570060.2 6686244.3 6045440.7 4982640.1 5019434.6 3790096.4 3924193.1 3606987.6 5950334.6 6055785.6 13372347.7 6488491.7 8198736.2 6875633.8 6334257.2 6545268.4 5530552.2 5189256.5 5734398.6 7027688.5 6742326.2 11154395.6 6550851.8 7558633.7 6635597.7 5581550.4 5775599 4836973.3 5729514.5 6037050.1 5171204.2 5288281.5 6446560.2 7488596.6 6512031.6 5667870.6 6529252.4 6730092 5836003.8 7085647.4 6358515.5 6387589.7 6496150.2 6341600.3 5360297.6 7275475.8 6883909.5 7492099.8 6919034 6929573.8 6466740.9 6620343.4 8599665.8 7461978.7 3894826.2 5125236.6 4610636.8 4785973.5 7062892.5 8054411.1 7646663 9023787.5 8997680.1 7384596.5 6162794.7 7305584.4 7215995.6 7631813 7126378.6 7628434.6 7532765.7 7912968.4 7023964.5 6536468.7 4946341 7408780.7 7343052.7 6558813.7 5258510.7 4665099.3 8174100.6 4590323 7140467.6 5649385.7 8029484.6 4112236.9 7011629.6 7828619.4 6175674.9 5202690.2 0 3962335.1 9219641.6 6358834.2 5799224.3 5490840.5 6409996.9 6379671.4 5623492 3609889.3 3354714.8 3628503.9 5490667.9 395.2835_278.2 - - - - - 395.2835 278.2 4 395.334_61.4 0 0 0 0 0 0 0 0 188437.6 0 0 209751.9 0 136279.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275380.4 117767.5 0 0 0 0 0 207957.7 189027 256420 0 0 0 0 0 0 0 403783.2 0 0 731574.5 0 0 0 0 0 0 0 172137.3 0 0 0 0 0 0 0 0 0 120329.6 0 0 0 122143.1 0 113137.3 0 0 160049.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116628.5 0 0 0 0 0 0 7674.3 0 0 0 0 0 0 0 188273.7 407585.7 145671.4 226680.7 0 0 334183.8 0 0 0 0 95602.3 0 0 0 0 0 30010.6 21727.2 0 0 0 0 0 108551.2 0 0 0 0 0 0 0 171060 0 0 0 120713.3 0 0 0 0 0 636184.1 0 0 0 176590.7 0 0 91470.9 0 0 0 75923 0 0 0 0 81875.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130981.2 0 0 228125.9 0 0 0 0 0 0 0 0 0 0 111105.3 0 0 0 0 185107.6 52419.1 175605 0 0 0 0 148430.6 0 0 0 0 0 157604.3 0 355022.3 0 0 0 0 202068.7 0 0 0 0 395.334_61.4 C01694;C05441;C08823;C15778;C15780;C15816;C19653 Ergosterol;Provitamin D2;Vitamin D2;Ergocalciferol;Lichesterol;5724(28)-Ergostatrienol;Ergosta-5724(28)-trien-3beta-ol;5-Dehydroepisterol;3-Keto-4-methylzymosterol;Lumisterol;9beta10alpha-Ergosta-5722-trien-3beta-ol M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=DNVPQKQSNYMLRS-KQYMERMZSA-N;InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N;NA;InChIKey=ZEPNVCGPJXYABB-OSVVORKMNA-N;InChIKey=ZEPNVCGPJXYABB-LOIOQLKMSA-N;InChIKey=DBPZYKHQDWKORQ-JQDPPCHWSA-N;NA 395.334 61.4 3;3;3;3;3;3;3 395.353_297.4 0 0 0 0 819693 0 0 0 0 1257231.7 0 0 0 0 0 0 537750.7 0 0 697242.9 809754.6 0 0 0 1362513.9 0 1069695.4 0 0 0 0 864450.6 899664.5 0 0 0 0 714599.9 2418413.8 0 0 0 0 0 0 0 0 2977509.9 0 0 0 0 0 0 0 0 0 0 0 1269790.6 0 0 0 0 0 1437223.4 0 849581.1 0 692938.6 0 0 1325859.1 0 0 0 0 0 0 0 0 0 0 0 0 0 641434.1 0 1638784.4 0 0 0 0 0 0 668137.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 939465.9 0 0 0 688870.8 887035.3 0 2445325.3 715824.7 1209794.2 0 0 0 0 0 0 0 546296.9 0 0 0 0 0 0 0 0 2424977.7 0 758479.2 0 0 0 1010779.5 0 651864.8 0 609686.8 0 0 0 0 0 0 0 0 631343.7 0 0 0 0 0 0 0 0 542427.7 0 2557930.9 0 0 0 0 0 0 0 0 0 0 0 3432669.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1591738.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1887383.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.353_297.4 - - - - - 395.353 297.4 4 395.8703_142.1 422969.3 173953.2 265498.2 149868 619828.1 386638.5 755556 513294.8 483704 348795.4 403523.4 702767.5 430749.3 544364.2 248943 471710.2 529930.9 417648.3 407629 394333.7 395343.8 466171.9 325724.4 549653.1 289567.9 120286.4 0 271743.9 415523.6 280613.2 323432.2 477579.8 235333.5 596391.3 714743.6 166740.3 683644.4 496838.2 503106.3 341059 368773.3 149450.6 331555.6 167365.8 419602.8 282599.8 622488.9 333654.5 126810.2 90481.8 98430.8 0 0 0 155930.6 219484.7 586250.6 250147 423542.6 345227.6 245021.6 247038.5 405647.9 466703.3 443023.4 379196.8 472691.3 576834.3 267789.5 408918.5 358285.9 418957.2 142132.3 263701.9 239141 0 266539.6 412731.4 217139.8 693198.3 296597 349364.1 200540.7 641007 109253.7 504509.5 179058.4 580185.7 743206.8 145266.6 378058.4 547276.3 568793.2 410663.4 574812 709299.8 648361.9 111777.1 180681.3 121665.3 176862.8 145831.7 142917.6 284005 429744.3 403922.9 184465.9 360890.5 263935 166165.8 340007.9 237203.8 89598.9 466629.4 278878.6 406818.4 370366.7 393063.8 449466.8 484881.3 556831 409045.6 419691.8 112085.7 219669.5 432132.6 550368.9 533987.6 544445.3 528405.9 418097.8 372491.3 349526.2 327099.1 538214 431549.8 446436.9 1111288.5 469345.4 350809 419376.9 433035.5 468857.5 600755.1 419972 310585.6 142341.9 117534.1 138602 97754.5 0 127136.9 583954.4 447977 461271.3 496774.9 584801.4 561347.7 751895.8 512048.5 616007.2 652545.4 707789.6 521074 259560 809406.7 401672.1 635131.8 374196.4 325698.2 444511.9 509811.2 634501.5 95571.9 220654.3 481603.2 533855 340594.5 364984 382323.1 443337 240465.2 348620.8 236580.6 229804.9 310217.9 389764.3 279060.8 288627 452795.8 341830 490610.9 142489 143132 419424.9 285096.2 47909.5 211708.8 174356 253112.5 222485.4 274686.3 369784.5 406692.1 382583.8 288752.2 359634.6 331037.1 290094.6 266157.7 276284.9 269261 308003.4 346285.8 440763 324409.6 276888.4 162188.5 232511.3 389294.9 207012 130771 236359.1 208117.9 253948.6 410488.3 258754.3 487724.6 430154.6 483454.3 461892.3 482213.6 600049.4 549344.5 1476974.4 623037.4 583168.8 486648.2 421995.7 573996.6 500422.1 373195.5 482800.4 249221.4 286736.3 264689 387414.6 395.8703_142.1 - - - - - 395.8703 142.1 4 395.8797_147.7 931555.4 93988.8 209893.2 87103.1 601587.9 864303.6 909819.5 784079 780393 774051.6 413531.7 395118.3 726302.8 980652.1 202533.3 1016489.1 950579 527333.6 920611.7 975181.3 823373.4 778455.6 827606.7 687937.8 998035.9 0 92959.4 499074.1 763607.4 663558.1 1020119.7 974784 999251.8 1010418.1 1985913.6 657282.7 939125.8 988525.6 638889.9 620074.3 477620.6 737066.7 488276.3 675274.7 497691 329169 702051.5 759893.2 292420.7 143804.4 169282.7 0 0 0 406059.9 656612.6 960724.8 948425.3 588801.7 633632.6 552978.1 611266.6 722860.3 468093.6 600192.1 353907.1 885758.2 881579.9 538404.5 124488.5 893683.8 211617.6 1095613.2 406119.7 0 0 354830.3 336220.9 445973.6 443223.5 697868.5 433505.9 394574.6 960054.4 861762.9 911646.3 1062539.8 1114147.9 754765.7 937928.4 570416.9 1207625.1 758414.1 1022256.9 1274605 693497.2 1026708.9 124635.8 222086.2 209788 355003 325585.4 346583.5 563519 546473.4 634688.2 637617.6 658946.5 638884.7 519486.2 572938.1 629003.5 559376.5 641743 579413 732876.2 677663 721957.5 587363.5 726645.4 700446.1 654051.4 777209.9 395006 620736.7 739441.1 1344386.3 761965.5 761585.9 723721.5 722904.6 693468.7 673069.1 670147.5 801403 481333.4 592930.5 2026864 613904.4 704042.4 709991.2 724664 704134.5 664452.5 645049.6 364589.8 0 415491.3 299157.7 0 0 135087.1 667955.2 1049384.6 1480712 1030614.9 1034500 1019835.6 951981.8 785150.4 832531.7 906695.7 923225.4 856822 624407.8 1270198.9 991437.9 906266.8 758889 889927.2 958563 637122.2 889297.9 0 358361.2 708278.5 743274.4 668299 754638.4 669387.3 628713.8 712726.4 844012.7 736949.7 659942.7 579444.8 404690.7 720102.4 431754.9 812667.8 838047.1 815068.7 350606.2 748702.1 595458.3 656668.6 0 971501.9 0 367401 177289.9 252189.8 931940.8 841150.3 885793.3 827891.1 862601.1 563800 309420.1 629982.2 351509.3 417443.2 249446.7 159494.1 664957.1 431703.2 677325.9 293845.7 806084.5 753489.5 626984.7 638459.8 347630.7 289894.5 445351.2 817786.7 382113.3 735293.5 881527.3 748825.1 820046.6 683992.5 951721.5 997584.7 2526112.3 1045549 822371.4 700493.2 859260.4 989873.2 961012.6 917222.7 650365.1 338109.6 452660.3 377024.5 903354.7 395.8797_147.7 - - - - - 395.8797 147.7 4 396.114_19.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334256.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611731.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84175.4 0 368673 0 0 0 0 454443.4 29553 0 342026 0 155539.5 0 0 337615.8 881620.6 0 0 0 0 74366.3 0 0 7355.5 687832.3 60493.3 0 0 0 0 0 0 0 487279 0 0 0 0 51328.9 0 0 0 0 0 0 0 726066 0 0 0 0 120394.1 112303.8 0 0 163778.4 0 0 0 97279.3 0 0 0 0 0 96964.6 0 0 84961.3 0 186439.3 0 0 0 0 105893.9 107051.7 0 1391239.1 0 0 195716.7 216763.6 361213.8 0 125917.7 0 0 114305.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164067.7 0 689524.8 0 0 0 0 0 0 0 107777.5 0 80645.5 0 0 0 0 0 0 0 0 125907.6 0 0 0 0 0 209669.2 0 0 0 0 0 0 0 0 0 310780.6 0 286119.3 373229.6 0 0 0 107216.9 0 254519.3 0 243804.1 0 432926.2 0 0 0 141833.7 0 0 88314.9 0 0 0 0 0 39937.4 0 0 0 0 0 0 0 0 0 662399.6 0 0 0 0 0 0 396.114_19.5 C07321;C07660 Ofloxacin;Levofloxacin;Ofloxacin S-(-)-form M+Cl;M+Cl Multiple InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N;InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N 396.114 19.5 4;4 396.1482_49.8 263660.9 165457.2 271558 232546.9 0 1400079.2 1564737.8 180000.8 524111.7 0 492470.2 0 104928 743262.3 144301.6 82046.5 0 377663.8 1761908.3 0 0 219404.3 1310379.6 0 1134214.6 341419.3 183078.5 920799.3 347729.8 440187.4 0 316096 773101.7 0 2122460.3 677570 0 1000237.6 1169915.2 387086.5 774184 0 376731.1 48133.7 0 2307614.5 413651.3 1293274 297560.2 141749.6 306376.8 229694 431097.5 407954 870800.2 1563796.2 430861.2 426591.4 356006.1 330043.6 169928.9 925004.6 1386892.4 828470.3 230554.7 266949.5 173766.8 127771.5 279777.9 83662.8 0 0 577489.1 2693375.1 253437.1 233774 0 644120.6 520029.6 0 0 1241816.1 714615.2 710109.5 330513.7 100100.4 261525.6 543283.1 560339 0 1663961.2 0 1198679.4 2741119.3 769428.9 991759.4 0 220969.2 252413.1 344081.7 260205.2 343296.6 334146.8 894811.2 0 0 172249.6 0 0 0 0 1440999.8 665632.3 263007.9 0 2177074.1 0 299699.2 0 232779.4 228663.7 555025.3 800508.4 329375.8 0 343810.1 674191.4 228574.9 0 0 587085.1 1607290.4 521886.5 1876305.6 477702.4 1224919 112092.7 0 0 0 341528 2690849.1 156174.6 354986.5 468908.4 332953.8 435894.9 444745.5 0 217650.8 274665.1 447482.8 156651.9 336775.3 687954.6 895764.1 0 1696957.9 1394315.3 0 667045.4 697157.3 0 0 2082.1 2886400.6 463960.1 585118.2 391035.1 673766 0 132558.1 627916.2 317351.7 342785 569423.8 0 0 199686.4 1582043.4 385655.4 1611380.7 599110.3 541228.7 0 1920105.2 150882.3 245595.1 89954.3 1019673.1 689185.3 1331153.7 224333.2 0 21639.1 1544110.1 520725.8 658060.6 130957.9 245365.7 376980 404976.3 319966.2 369035.5 1295084.5 289581.3 302486.2 243979.4 1086732.5 559515.9 517889.8 462879.9 0 0 535708.8 246531.4 1277085.1 0 278594.4 1518199.1 298496.4 558139.8 328753.5 378173.7 346075 2803516.3 0 558937.6 1024916.3 340149.2 0 320226.4 573092.9 1012558.7 0 199102.4 255144 3058882.7 580449.8 0 1159239.3 0 270498.8 487341.3 467955.9 393068.2 531307.5 396.1482_49.8 C13824;C15689 R-L3;Aureothin M-H;M-H Multiple NA;NA 396.1482 49.8 3;3 396.1662_50.5 470592 210004.8 335832.5 375690.7 514331.6 924796 611669.5 960267.1 1200409 667411.5 804119.6 528021.5 629019.1 466111.7 1194701.2 410967.5 551699.2 916315.4 1070751.7 456307.9 736718.3 1209815.6 461513.9 751056.5 638252.4 288900.1 288059.2 813796.9 1175287.9 986413.4 823498.8 829406.3 583925.5 311814.3 1008619.4 430058.4 824725.1 351483.6 1072936.9 1466880.5 1313687.4 1146653.6 1772976 801215.6 1100193.6 1407721.4 1238011.3 1352279.8 437979.4 437227.3 413579.4 0 0 352559.6 1347755.6 459212.1 893034.1 881054.4 699714.9 1236124.4 641766.9 1759249.8 447739.1 1244137.5 329143.1 1514935.1 996387 828116.9 663649.1 561680.4 1516371.7 572027.9 667493.3 621946.3 160552.9 127687.7 525095.2 723812.1 587290.3 670863 1084566.9 512110.3 937107.1 976469.9 766998.9 875100.1 980382.1 973862.8 1046814 401985.9 892034.8 926910.3 684159.1 685896.7 1358017.6 440345.3 0 224302.5 358695.9 0 214429.8 277918 242556.2 894101.7 758181.4 359467.6 1485869.7 680212.4 929522.3 838577.3 884278.3 990629.2 1201291.5 886096.9 849456 644766 1410167.4 993297.5 887881.4 634168.8 662168.3 1289376.8 1172711 254465.6 677490.2 571437.1 1581652 967606.8 521742.3 694693.9 522878.4 995230.9 1235515.2 1516633.6 692388.6 429172.3 1130182.7 0 529308.7 825729 816300.3 968109.7 405886.1 974304.5 1241686.5 308724.8 372153.6 399919.3 130383.7 363019.8 315261.4 496727.6 499943.7 594071.7 964721.7 0 681240.1 550931.3 700056.2 1312079.6 928818.2 1281611 647106.8 713051.7 1467690.2 2170640.3 498983.2 1137025 514864.2 738072 493138.4 741385.9 608179.1 389132.3 456451.3 861320.4 270418.2 1090371.1 782468.5 623453.1 580390.9 1070161.8 1024130.2 1025171.1 740806.7 741405.7 1364090.6 1175637.8 429325.1 621928.7 917509.6 397506.2 1499400 822498.3 1043141.2 377169.2 718334.9 627181.2 355140.2 212872.9 366752.8 334467.1 753203.6 1087508.8 544561 692030.5 608277.9 265969.5 1364906 182272.9 1219228.4 1046419.6 1138037.7 412039.8 787026.6 762062.5 1356622.1 943365.5 890917.9 1204170.3 1303525.2 836439.5 305351.7 271828.2 1243501.4 1081972.4 1132940.4 335486.3 669025.3 1203113.4 819636.4 1234313.6 896987.2 1144906.5 0 917394.2 654633.3 1425975.4 389040.1 428987.9 465516 887902.6 1021511.4 415014.6 494651.4 397185.8 466198 396.1662_50.5 - - - - - 396.1662 50.5 4 396.1877_166.4 0 40488.2 0 0 55862.6 117356.4 60694.6 0 59014.4 227452.8 132727.6 0 92242.9 0 66687.9 0 0 82709.7 107365.1 74926.4 115388.7 260594.7 162918.4 44342 61623.6 0 0 60359.6 165705.6 0 46690.1 0 0 87577.8 0 0 0 52119 0 228241.9 0 226847.3 144642.8 104816.1 395623.1 261619.7 0 0 0 0 79662.5 40619.7 0 232889.7 79909.1 98001.8 133155.7 88085.2 180130 91561.9 51356.9 0 131409 69089.4 0 59561.4 0 76506.5 189067.2 305299 37592.8 141204.9 109585 215482.9 0 0 69181.9 155217.2 0 118665.5 85101.9 80378.9 0 48643.1 227213.2 0 148692.5 0 94741.6 401604.4 0 174338.4 0 198604.1 62178.6 52478.1 114960.7 52500.6 0 43354.5 50568.7 0 0 0 130366.6 188370.7 90725.4 73823.2 236398.1 165705 70849.7 0 120117.8 2651.9 96681 167240.2 59114 75415.3 115818 290132.8 0 158912.3 58965 0 346687 184076.1 212112.2 46230.4 18128.2 152167.5 162847 37809.3 0 0 77921.3 0 81189.5 0 164769.8 271260.9 68252.8 157708 0 0 0 133251.9 0 0 36277.1 51155.2 0 0 30736.6 0 207907.8 72258.1 93159.8 48992.4 70786 83385.7 146226 0 75471.5 105686.9 136112.9 462237.5 97308.7 164215 62908.9 91826.2 103329.4 255026.3 34893.6 0 0 0 53677.3 78511.6 211985.2 116417.3 129946.7 286703.1 99440.3 96945.4 100877.5 137646.5 316757.9 88344.2 202128.8 71833.6 0 129169.2 0 104336.5 169137.8 117163.5 0 0 67601.2 49622.6 27274.4 13749.8 252144.4 63014.3 136135.3 241630.8 159201.8 0 134699.8 50753.4 0 191745.2 76464.8 59403.9 107268 231513.9 0 0 50499.2 120695.1 264386 149401.7 0 0 145059.6 0 18385.1 106408.9 116550 0 349898.7 145463.3 143170 0 0 226627.2 189531.1 0 99379.8 70155.5 0 63659.1 0 53833 0 67097.4 0 396.1877_166.4 - - - - - 396.1877 166.4 4 396.1931_60.8 2868640.5 3090314 4207124.4 4119658.8 2755787.7 5875409.4 4692900.4 4351332.4 12231045 4533723.5 6464500.2 7841592.5 3035542.8 7224343 6650741 5551512.2 3983725.1 4311447 3746252.5 2392560 2563396.2 5915305.6 4345623 7815814.8 2382561 4635108.8 4357718.6 2797978.6 5702866.9 6860197.6 4343711.1 4049470 5799864.2 2276535.6 15075128.5 6122295.3 5458878.4 3318724.5 11635509.3 7117868.3 12273113.9 8192307.3 4910516.2 2948572.5 6630551.9 7704332.3 7513641.8 9189863.2 4186576.9 4030928.4 3843625.4 3873416.9 5212464.9 5043477.1 5894239.3 2794128.2 5502858.8 5609358 4205477.6 3580399.5 3080685.4 6618948 2419362.7 7069547.4 4630320.7 5153517.2 13167735.7 4402088.3 3852438.9 1631912.7 5858700 8240587.3 8133464.1 4295988.2 5268554.5 5351219.6 9429343.6 8484096.9 3317902.1 1303247 9625280 3004412.5 7966176.3 2265631.9 6808474.8 13316929.3 4971976.4 7011610.4 4010407.6 1761559.6 8730444 9538874.4 4788145.3 6922832.8 2718835.8 4268613.2 2213288.8 5005908.6 4894016 4522035.7 3962665.6 4723042.1 4493449.7 3976677.6 7618711.3 8959571.6 2965607.3 2341633.3 7465375.7 3849136.1 3324262.2 5760620.8 3050489.5 3342911.4 9157194.3 2880027.5 5380359 3476584.1 4377282.4 5747374.2 3822633.2 2790324.8 6224849.6 4675412.9 4982660.4 3254422.8 4448781.1 5427620.4 7711178.7 5049551.9 5212817.5 14174273.5 9964577.7 7990174.8 4802842.7 13574634.7 3062170.4 3483405.4 7124928.9 7646497.8 5164789.8 3071847.1 3415518.5 12539613.7 7110833.8 3356171.3 4671989.7 4832568.9 3293970.7 3273330.2 3514332.9 3813888 5807417.7 6014251.7 7320912.9 2260791.5 3693382.4 4585281.7 3238612.6 5471034.8 7010077.5 7285066.1 1753098.2 1345264 8796551.1 14720054.4 2304912.9 6527039.5 8689932.8 6139271.2 913485.4 4443331 7450387.2 3709212.7 3839728.1 10785542.2 1144302.3 5003395.8 4972361.2 4126462.1 4796678 7913709.7 6329592.9 8909880 10358391.1 4721234.1 8090486.6 5827184.9 4947211.9 1825069 8053429.8 3987360.3 8651430.6 7994031.6 6439966 4140800.8 5261509.7 5228774.9 3431198.2 3063688.8 3979090.5 3943660.9 4728445.8 7164287.4 5460583.2 4904665 7440105.4 4055758.7 11960169 2252916.3 5244676.1 4534854 5450198.2 3665042.3 1460580.8 7990505.2 12832814.5 5850165.7 2765874.9 5753175.5 7602179.3 4445789.6 3886201.8 3991608.9 6444581.5 7852300.3 6425988.8 1518064.9 8390842.9 8463109.7 3263511.2 7136052.4 4570556.7 6117663.3 0 6560933.9 5859327.2 14649895.2 2203875.7 3189592.2 6451525 4363317.8 7775663.2 3884485 3897562 3528017 2847433.2 396.1931_60.8 C14638;C15726;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 396.1931 60.8 2;2;2 396.2076_158.3 0 0 644722.9 643310.7 175586.7 0 0 0 0 0 1920680.1 0 0 0 0 0 0 202728.6 0 0 0 0 0 487226.7 0 672224 681477.1 342059.3 0 2067141.9 0 0 629903.3 0 0 507408.2 622532.3 0 0 0 0 0 0 0 0 0 0 0 592587.1 565377.3 0 0 998576.8 795370.5 0 0 0 0 0 0 0 282586.6 0 0 0 0 0 0 0 0 293909.3 0 0 0 1012893.3 854379.3 0 0 0 0 46264.7 0 0 0 0 0 0 0 0 0 0 375739.9 0 0 0 0 0 835154.8 807438.2 0 0 806527.9 659188.7 0 0 0 0 0 0 0 0 0 0 0 192663.1 0 347471.7 604449.1 0 0 0 1143408.3 0 696754.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829310 824892.7 0 0 783128.6 705864 0 81612.5 0 0 0 0 337572.2 0 0 0 84392.9 0 0 0 0 0 76112.5 0 0 0 0 766007.4 725663.2 972330.2 1322865.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1083136.1 1034457.6 0 0 636248.3 629573.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526184.8 523210.7 0 0 1426391.7 0 0 0 0 0 0 0 0 0 0 0 1163534.6 0 0 0 0 666373.9 596154.4 0 0 396.2076_158.3 - - - - - 396.2076 158.3 4 396.2203_183.8 0 0 0 0 0 0 0 97480.7 110507.8 563106.8 0 135744.3 0 380011.8 61558.8 111236 0 81941 0 0 280694.2 193589.6 131041.5 0 0 0 0 0 0 0 0 73921.1 0 343360 0 0 77368.8 0 0 233770.9 0 0 0 0 643066 129437.9 0 0 0 0 0 0 0 0 0 669052.1 199867 0 131766.4 0 0 0 245322.5 119143.3 13608.3 51312.4 0 0 0 0 0 229689.2 0 0 0 0 0 141557.6 0 0 0 0 0 168766.8 0 10288.4 0 0 0 0 384826.5 0 345975.8 186344.6 0 0 0 0 0 0 0 0 0 0 210828.9 238340.6 142303.4 0 0 0 41493.7 61066 0 90142.5 0 89584 0 0 0 0 0 525834.4 0 0 196364.6 433507.1 0 38273.5 0 212507.1 0 0 0 0 0 182953.6 111180 0 253608.3 204853.2 0 0 0 0 0 0 0 0 0 0 0 0 307349.6 0 0 0 0 274642.6 0 0 258523.8 0 0 0 151236.3 333116.3 0 0 0 153989 0 93167.8 0 0 0 116955.4 0 0 251651.2 0 0 387868.7 102210 0 15432.6 462684.9 0 112535.8 277720.3 0 0 0 0 0 0 36418.6 0 0 0 0 0 0 0 0 0 0 272397.3 0 0 0 0 0 248063.2 0 0 138995.7 0 165305.8 0 0 0 471754.1 0 0 0 0 0 0 0 0 124973.5 0 0 0 0 0 128010.9 9052.6 0 0 0 0 0 0 0 0 0 396.2203_183.8 C15660 A 77003 M-2H Unique NA 396.2203 183.8 4 396.2235_230.1 673118.9 341171.8 284171.7 303419.1 673303 1812237 352136.9 1252698.2 740187.4 1408283.9 1538734.2 656859.1 1328410 542260.3 1774910 1027653 1094108.1 822081 598582.3 1544358.8 771345.8 1857268.7 316345.3 1074805.7 768082.1 1059139.9 994664.6 666576.6 2595335.9 1343673.8 1023943.2 1473964.4 518810.6 633400.5 1204919.2 583082.5 1390386.3 703294.1 799488 1495683.5 9765.4 1015007.6 2161089.5 1459709 1312422.5 2215794.1 1051393.3 719431.7 1127636.9 975899.7 974531.5 1000059 1069963 1007128.1 1967331.9 977283.8 983349.4 873497.8 1810052.1 756355.2 810079.2 555881.7 1331434.8 999833.4 765382.6 1732886.8 1360537.9 705098.3 1993109.4 1390403 565461.1 739699.1 1330208.1 3102352.8 1102295.6 748668 281763.7 950141.9 758372.6 1163434.3 417184.6 1890059.6 971068.2 1218070.2 410741.8 1086466.9 616734.7 498395 1578939.3 1972407.6 508754.6 333519.4 450915.9 943074.9 1279201.3 583248.4 1079858.2 774918 1379724.2 731479.3 1049416.5 528691.5 804352.5 1063073.9 515936.3 693818.8 2058658.9 1078086.8 541016.4 629999.4 1645882 1050574 1981379.5 644108.6 973290.8 1203950.8 1500000.9 1670174.3 802432.2 980999.9 255888 2142607.8 746689.5 934005.8 1610859 2536767 2066078.7 547917.5 752292.1 549744.8 478864.3 1775926.6 1269968.9 764013.5 597322.7 1061197.8 1180734.7 0 534675.1 395192.4 1204137.1 911959.9 335917.4 390296.1 1326370.2 1097097.6 672279.1 735355.4 640320.4 754160.6 766502.5 824741.9 1759460.9 1069078.5 1420927.5 850657.1 412578.8 775698.8 762433.2 943242.5 842537.1 874978.1 783403 863134 1534918.3 1289510.3 1178887.2 1361647.3 1031930 478813.2 949192.7 2084638.8 498870.8 1006279.3 716739 552057 445018.9 544111.2 3038107.3 1462237.8 985014.1 1894910.4 1216551.6 441813.5 1313556 1240870.3 809087 1563157.5 1045803.6 1098736 359241.5 1035535.3 1268820.8 1349964.4 380227.2 1031574.3 277428.9 682567.6 688613.7 732591.7 619259.8 705704.1 1225791.6 1043496.5 1664621.5 2177626 727999.2 942038.4 852743.9 547049.1 1279107.7 673177 3131149.5 0 715695.9 829779.4 895438.3 843449.8 1749218.3 1245433.7 2001321.1 606452.9 657376.2 603758.1 970535.4 752783.7 749286.2 404726.5 1103658.7 847399.8 891875.1 693935.1 1769483.6 1267258.9 0 1679282.1 1084685.7 607442.2 544651 878908.4 697209.1 859779 792492.3 772302.2 680282.7 728094.6 0 396.2235_230.1 C14642;C15989 Melengestrol acetate;17-Hydroxy-6-methyl-16-methylenepregna-46-diene-320-dione acetate;17alpha-Acetoxy-6-methyl-16-methylenepregna-46-diene-320-dione;(9S10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate M_[-0];M_[-0] Multiple NA;InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N 396.2235 230.1 2;2 396.2472_180.3 159893.8 0 0 227089.8 327286.4 350979.1 470935 370952.4 375419.8 521309.5 404060.8 287377.8 398225.7 574776.1 483876 364077.8 476320.4 1085509.2 441368.4 552937.9 551250.3 663612.7 613913.6 679174.6 663714.7 0 198905.3 869609.2 814789.9 0 1122105.2 740971.2 755083.1 676689.7 1031040.8 858043.8 1087125.6 287349 325353 353577.2 1109241.6 268715.6 276793 320398.8 335324.8 953950.6 259581.2 285433.7 213504.8 235616.9 334592.4 239264.8 312214.9 400023.8 343384.1 305076.1 342998.6 281788.9 344709.2 702351.9 456518.2 609274.8 430667.1 557270.9 398324.3 409771.9 288964.6 442237.9 675002.7 1356595.8 447746 415686.2 342515.2 530920.4 449026.3 0 1526279.8 985290 487457.7 0 470662.4 1082696.1 570824.1 246743.8 794573.9 320307.2 328678.6 436645.5 905789.4 304314.8 546143.1 502651.3 441767.1 486703.8 391621.7 511091.1 0 329802.7 607445 543886.8 314293.2 0 320246.9 507577 674622.6 220235.9 969622.9 203184.5 385006.8 0 403559.1 710695.2 647967.1 940101.7 567457.1 170564.6 1243938.6 298842.1 165665.2 625804 241065.4 566570 335075.6 506301.3 509360.6 1076127.4 402420.1 1163435.8 401311.8 409627 1027852.8 321038.2 598653.2 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394646.1 78709 341869.6 667602.5 270410.2 254422.3 440322.3 593100.2 441129.9 310973.4 319975.6 571557.5 473574.5 88246.2 465961.6 691943.7 255807.7 359540 556605.4 263097.9 413254.6 0 0 682916.5 357440.4 276450.6 413890.2 358256.4 247831.9 259278.8 299825.8 468193.7 445734.2 426540.7 584309.5 356996.9 246166.7 32110.3 365841.4 182802.2 445434.3 207857.3 458806.5 287582.3 0 0 0 0 0 0 355725.4 502304.9 528177.5 469950 243956.6 0 415787.5 0 226442.1 0 0 141896.1 160810.8 289859.1 0 466318.4 124368.3 0 0 0 0 0 0 0 0 0 628619.3 465247.7 0 0 447435.4 487409.6 88521.8 340877.2 0 0 0 353850.5 407170.4 0 0 0 0 0 593915.3 396.8601_144.9 - - - - - 396.8601 144.9 4 396.8885_135.8 0 0 0 0 254216.2 35544.5 177893.2 218519.3 137195.5 172441.2 355596.1 346567.2 238154.7 202654.8 387453.4 255346.3 302332.6 331865.1 333694.3 374248.9 122192.1 342267.2 519276.1 384711 317318.9 0 0 126941 316501.8 335799.8 344112.3 261765.5 448105.9 444108.4 56602.3 478253.3 459799 314847.7 208582.6 510602.7 382553.9 223177.1 257999.7 368559.8 314722.3 321467.4 225142.8 332696.9 0 0 0 0 0 0 0 348901.3 188807.8 0 490041.7 0 238440.2 352889.4 396756 438350.3 168475.6 0 274795 0 330715 247925.7 396490.2 288518.3 113076.2 320374.1 0 0 0 374938.7 0 0 421659.8 373801.7 158266.2 520133.2 495679 340863.1 209074.3 78560.5 203051.7 0 311840 175181.7 89347.6 347499.1 304385.4 426825.4 220859.3 0 0 0 0 0 0 268689.3 289493.5 296870.7 162168.6 242573.3 157185.2 155292.6 0 374761.9 223273.6 373622 590429.4 158077.2 257538.3 516962.3 344259 183822.9 384654.2 173543.2 407526 0 106132 464578.6 0 275085.4 205953.5 388373 0 176661.8 520446.5 253475.6 316808.6 354305 325258.8 0 182837.8 462555.9 110951.7 363146.5 323990.9 266957.1 243589.2 379251.9 0 0 0 0 0 0 247186.9 251688 234841.1 372624.7 437470.1 359010.3 0 435611 432026.4 0 492714.7 173946.3 173967.9 185802.2 226420.8 293990.3 146196.3 398113.3 0 240217.1 161746 0 0 0 130906.9 500913.5 285391.4 180204.2 286408 142974.2 186436.5 247818.2 332313 466427.4 477870 0 0 0 0 0 0 0 0 232974.1 0 0 0 0 0 0 0 0 0 284744.5 0 0 0 0 0 0 0 205691.2 66416.1 0 0 0 0 0 245344.9 0 0 0 0 0 0 0 289763.8 465160.2 452289.1 0 396163.7 300278.3 157532.8 0 0 0 0 0 296347.5 0 0 0 0 0 0 396.8885_135.8 C13034 Bronopol 2M-H Unique NA 396.8885 135.8 4 396.9258_25.9 7906202.3 3035038.1 2349195.3 2640899.5 7615783.7 4548790.4 3868292.4 3641078.3 2576178.2 5172984.4 5158872.9 5156563.6 4332077.1 5042736.6 3818543.6 3219651.3 3960628.5 3786565.1 5139372.8 5685176.6 3108404.4 2113662.3 2877287 4935960.3 5024225.8 1840299.3 1003939.1 3959098.8 5933270.8 4323572.5 5317729.5 5145465.6 3752885.1 2847570.6 4049694.7 5472239.6 3784465.1 3539899.8 3491740.4 3639820.9 2658925 2688574.6 3447516.1 3567100.6 2918295.9 5408918.1 4809520.8 4958792.3 2116107.2 2673001.5 2877615.4 2562316.2 2816697.3 2541418.4 2551845.7 4982875.1 7361113.6 3975808.1 6860024.5 2904151.6 4104668.3 5265122.4 3623987 5770962.1 4494029.4 3889726.1 3489581.1 4230180.4 4562172.1 1866239 5674059.8 4436695.8 4855809.8 3273174.1 1912671 2876146.8 4227622.6 6417411.5 2582378 2546413.1 6862666.4 4109763.9 2969567.5 3841529.9 5477313.2 2497469.6 5295974 2931414.1 3766757.7 1984489.1 5050566.9 6201316.5 3474854.1 4297128.9 3416540.2 5223980.3 2403132 3681862.1 3362438.9 3143693.6 2989232.8 2960219.8 3543315.9 1636021.7 6433709.4 5104068.9 4003819.7 4909550.4 3922345.5 2270002.7 6003732.7 4100764.9 3710127.9 5316133.4 1821764.6 5177681.5 4752853.8 5390762.1 5360439.5 2621660.4 5150448 3499559.7 5275852.3 1583416.5 3503045.2 3155713.5 1299446.7 3378960.4 5899428.7 5366068.6 2260300.1 3500339.8 3857955.4 3323059.9 6044629.7 4506276.1 5352561.1 2459913.8 5540744.6 3072333.1 2456376.5 3832005.3 5932002.1 4971821.9 3224715.2 2934549.6 4408903.8 5724460.6 4463239.5 1997674.6 3415814.3 2008520.1 4258453.3 2946138.1 1766404.6 7565145.8 4829797.9 5064118.6 4084024.4 3426488.1 4767926 4726386.4 2009051.9 4435174.5 2998973.5 1741939.2 2941603.6 3428128.1 3803998.9 3598725.1 6894080.7 6696584.2 5464094.6 3287992 3567717 4014232.5 5249602.4 2040248.9 2689237.2 3533910.8 3557992.8 4369600.1 3656574.8 6191917.5 4183389.8 3372819.8 5075261.5 2366063.8 5422289.2 4166431.2 5390642.4 5888717.9 5451582.8 3825956 3833660.5 3016156.3 5180813.8 2684184.8 3728479.8 4477001.6 5724765.9 5374015.6 5064987.4 3628869.4 4413553.6 2280877 2430242.5 3768707 3366884.4 5260013.1 5910214.1 3735223.6 4328988.5 6274152.1 3098926.6 3017091 3201150.6 5947082.2 5698778.2 4473645.3 2645687.9 4112420.1 3065649.6 2991456.2 6267572.5 1738737.3 4675525.7 4100565.5 1946548.7 5013985.9 5571875.9 1609963.8 4594000.7 4259484.8 0 1657288.2 3309951.2 2197633.5 4096419.9 1829234.1 6853192.9 3475701.6 3490915.6 3464359.6 4671891.4 3136821.6 5027309.6 396.9258_25.9 - - - - - 396.9258 25.9 4 396.9708_128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13326658 0 0 11338500.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371276.7 0 1254103.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254707.3 1259471.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1189741.9 1233871 1314126.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21850233 0 0 0 0 0 0 0 0 0 0 14007336.5 0 0 0 0 0 1767735.9 1564904.9 0 0 0 0 0 0 0 0 1760720.7 0 0 0 0 0 0 0 0 0 0 1538017.7 0 0 0 1612944.6 0 0 0 0 0 0 0 0 1448199.2 0 0 0 0 0 0 0 0 0 0 0 0 1599570.6 1670385.7 1765129 1703203.6 1576497.4 1586307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1580590.5 1584350.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577109.9 1574256.1 1726518.5 1524973.9 396.9708_128 C07870 Bismuth subsalicylate M+Cl Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 396.9708 128 4 397.0154_26 2935768.4 1441960.7 1682390 3677133.6 5167148.4 6089403.2 8489963.6 3372216.9 3093492.7 3076069.2 3649080.3 2915702.7 5929004 6329292.1 2742944.9 2281279.3 5840339.2 293613.3 3945255 3645788.2 2215983.7 3870512.2 5383478.8 5414306.2 3297968.2 2890810.6 3147231 2417741.1 4517925 1203995.1 285988.3 7626585.2 2837932.6 1886251.4 10140506.3 2461674.9 1300469.2 2826373.7 6577414.1 5264431.4 2575499.9 3029971.3 1794968.6 2503347.9 5049536.4 5163273.8 5306891.7 3692021.6 5785690.2 5487550.3 1932704.6 9122692.2 6656879.5 6333538.8 1043339.9 3510437 3643780.1 8767507.5 4635843.4 2107250.4 3512809 4216839 6288835.7 2684515.8 3285889 1021081.2 2993847.8 3681721.8 5240038.2 3434731.7 299441.3 3847869.2 3667135.9 6318622.7 3417959.6 6747637.6 3783473.2 3848415 4219287.5 6686185.8 6577340.2 7613936.4 2903131.8 2216244.3 1960418.2 2555689.2 3029719.1 562823.6 2024717.7 2103533.1 3039571.1 6326697.9 2393909.9 5467373.2 1926034.6 2356473.7 2754054.2 1109835.5 3976208.1 2920789.4 4146799.3 5402008.9 2824318.3 1810046 817596.9 1505013.2 4305048.9 3109746.4 4502283 5075967 2689892.3 1364846.8 2930708 2284159.3 2041370.1 2730347.5 7217862.3 3003800.4 1939836 2400837.7 3944009 3889074.9 1729517.9 4512580.9 3638151.6 2651362 9834457.1 3274160.6 2467912.7 7984454.1 7260026.9 1777673.5 5997244.6 4078434.7 3100963.8 2897787.8 4856551.8 0 2807821.7 2345610.6 8574873 5151184.4 3212744.7 2854412.8 7822319.2 1743394.2 4829088.9 5706471 4028979 3141684 2857971.1 1500094.9 2138370.6 6110074.2 1260374.7 6557942.7 5969372.9 3440042.7 3998222.7 3618732.1 5094012.4 2549721.1 2399022.9 2710752.6 4019752.4 1545139.5 878364.7 4241462.9 1746348 241556.9 2227697.9 5719546.8 6376895.9 6100979.2 1450581.3 4868948.4 2872633.1 4440329.6 4679793.1 5523415.5 4008065.2 4123636.5 3245915.3 2543079.9 3039374.3 5299222.4 3418546.4 5942471.4 8190414.3 5093858.3 2645536.1 4150507.7 3471773 6647817.4 11139382.4 3027049.9 733757.4 1864272.2 2986475 2473972.9 3609265.7 3700942.6 4021046.2 4667467.2 3790744.9 1460522 5511899.4 6246702.8 3748219.6 2507992.7 6112138.7 3519853.9 1175265 7225570.7 3110392.1 10596354.7 3700715.8 3210800.1 4221800.2 4725381.2 6981882.6 5360922.1 3847102 5373931.4 1145079.6 4027840.7 1602496.8 2668062.4 2406166.1 5880682.2 4323639.8 3667889.7 1269350.3 1306612.8 0 3583922.4 2385895.5 3574062.4 1164012.2 8606120.8 4197595.4 5347295.1 2212443.8 3459400.8 2441240.2 1449370.1 1349300.1 397.0154_26 C13833 NS 1619 M+Cl Unique NA 397.0154 26 4 397.0599_38.5 0 0 0 0 3076803.3 3621959.6 2032660.5 1647284.6 2057271.8 0 2958404.4 2997006.8 1917552.7 2769419.8 821578.1 1292743.6 610786.6 5680784.7 0 0 0 2633647.9 1563581.1 3183673.9 2411386.6 0 0 0 2793787.6 6228231.8 6644859 4607706.1 1016982.7 0 2688227.9 786302.6 5885191.6 0 3317625 3832602.7 2219443.6 2568593.9 4272092.4 0 2635640.2 2162410.5 4722855.8 5767770.7 0 0 0 0 0 0 2903053.4 0 3458021.9 5305302.6 0 0 2686790.8 4425070 0 806598.5 0 957805.1 7560358.4 4147027.4 0 0 4369481.8 3386904.7 2018259.8 0 0 0 4263921 2326203.2 1978983 0 4523308.5 0 0 0 2810236.3 1204151.7 1859802.3 2518363 1816988.4 0 627030.6 3872538.5 0 0 0 1776041.3 0 0 0 0 0 427878.6 0 1800762.9 3965615.7 2194654.7 0 0 1930727.6 2816566.8 862736.7 2494969.1 0 1437996.4 2672749.9 0 5324192.7 1654622.3 1268922.6 2812269.5 0 772931.6 5221346.4 0 0 0 4670366.5 3548749.5 1222294.1 4701607 4751062.7 2569754.4 3488503.5 5046088.1 0 5379129.5 0 0 0 1552523.4 4647964.2 0 0 1710134.3 6043681.1 0 0 0 0 0 0 0 0 0 3069472 0 3940019.5 3042702.1 2650605.9 3912351.7 2832511.6 4262970.1 0 0 3566134.9 7370779.8 2679751.4 2835421.9 1233489.5 3122730.5 0 3623764.9 2913250.1 0 0 3302282.1 0 2398510.3 3220429.9 5083449.8 2977801.9 4915878.4 2459258.6 1320288.6 2847989.7 4095015.4 1266490.4 3657861.2 2394425.4 5104948.2 1737003.2 1788627.1 0 6579784 4736774.9 1076488.3 0 0 0 0 0 0 5727705.5 2721629.5 2676198.2 1976903.3 3042507.2 1803932.8 2138445.6 0 421661.6 446460.5 2479140.2 3933379.1 0 2187594 3631398.7 581018.3 0 6141241.8 4030029.7 2414268.5 0 0 2995019.5 1697945.6 3499979.4 0 3728631 3566335.9 3318796.2 6267286.3 0 2364427 0 3044641.1 2060325.6 3102613.7 0 4184239.1 2213458.9 7526097.5 1918728 0 0 0 0 397.0599_38.5 C07316 Sulfasalazine;Salicylazosulfapyridine;Salazosulfapyridine M-H Unique InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N 397.0599 38.5 3 397.0932_21.3 0 0 0 545434 1548614 0 2621175.9 3628082.8 3089032.2 0 1870936.1 3277783.9 967991.5 2061016.1 3057296.7 2405279.8 726801.3 0 0 471297.2 0 1896439.4 2987505.6 2924497.3 0 797752.9 629212.2 2554105.2 413790 0 0 1350552.6 2850954.5 1080124.4 2804256.3 3071150.6 0 4757913.2 2330324.5 0 0 0 0 0 3386114.2 7578063.7 0 0 0 0 0 0 966143.3 104385.9 0 2263588.1 2255676.3 0 3179130 5925324.1 0 0 3335370.5 3539387.4 2995970.9 0 0 2569609.7 0 2798557.4 0 0 0 0 286762.9 171925.1 0 1902243.4 0 1709176.5 0 2642068.2 0 1981887.8 3269244.6 1780294.8 616157.9 2643495.4 201509.1 1436572.5 2149144.4 0 0 4396701.4 1984501.7 1980991.3 3941532.7 5450133.4 546263.5 0 0 0 0 2175205.8 0 4601211.4 0 0 0 0 2480362.5 2627096.3 0 2630815.5 0 1015117.8 0 2930727 4401911.2 3663558.7 2205548.1 1229656.8 0 0 0 0 0 4016934.1 2317850.9 3477605 2491182.1 0 97154.7 0 0 1344375.6 1585149.3 0 3787597.5 126600.4 2479859.6 0 2833592.9 2535963.6 0 4836246.2 1103411 0 0 0 0 6776942.3 1443557.1 1861263.2 0 1565661.6 0 3201197.2 0 0 0 0 1370594.4 0 0 0 0 0 3502401.8 1487576.4 1914099.5 1994679.5 2830678.3 988099.1 0 1173416.7 0 2982516.1 0 0 0 0 0 0 1236857.6 0 4190218.3 0 2039123 0 0 4048614.7 0 0 0 2265139.3 0 0 0 0 355111.2 0 0 4536052.1 1682783 2993203.9 1803697.7 1534730.2 2142423.1 0 0 4663432.5 0 2852490 1565510.7 1685813.6 1629055.5 3436538.6 0 0 0 604332.8 363771.7 393764.7 0 560466.6 4618303.8 3705207.9 1958921.3 0 0 0 3169449.4 1146172.7 0 0 0 4151329.3 0 0 2301726.1 0 0 5285137.2 0 0 1221805.3 397.0932_21.3 C12418;C12419;C18631 Dihydro-NAME;Dihydro-nogalonic acid methyl ester;Auramycinone;Nogalavinone;Nogalamycinone M-H;M-H;M-H Multiple NA;NA;NA 397.0932 21.3 3;3;3 397.1036_72.8 0 4051944.5 12901870.8 12192874.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10745928.5 12771767.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6379414.6 7020001.2 5501121.8 6042820.3 16905520.9 15632177.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13602369.6 13628945.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8569025.4 8738981.4 4405934.4 7470513.6 13200962 12387113.8 3502427.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10063613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2786247 0 0 0 2367331.8 3079575 0 14323329 14600830.6 8767860 5479454 10927513 4328052.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10738561.4 5700764.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12218529.1 11763304.4 6459808.7 5812049.5 12734379.6 11261779.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12516990 13280703.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1122122.2 0 8073114.9 8688320.9 4173811.3 0 397.1036_72.8 C09138;C09583;C11870 Nagilactone C;Vernolide;Gibberellin A8-catabolite M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 397.1036 72.8 2;2;2 397.1077_182.8 204648.8 207139.2 191458.7 194696.4 203993.6 152635 237822.8 235174.4 234680.1 297815.3 147096.3 202781.5 246239.1 250010 226635.4 191010.7 229702.1 227971.3 196231.1 258989.7 251254.7 191354.9 288052 177793.5 186459 175587.9 141517.7 59770 191054.7 131787.5 170937.9 220053.5 215108.1 211610.7 183876.6 243158.3 182373.1 193520.1 167584 204239.3 223592.7 218396.1 335876.8 209148 205995.5 152995.5 212558.8 166249.5 187462.2 124399.4 120336 150339.3 0 0 202213 172053.8 175512.6 194461.5 196662.8 178386.4 215889.9 185190.7 186650.7 0 214674.5 194557.1 0 194515.2 215370.3 279628.8 179745.5 199227.6 221437.8 220980.4 0 187386.1 196625.5 190128.3 193283 210133.8 202904.4 230049.2 208046 187920.6 213869.4 213151.1 206017.2 213663.5 218841.5 205015.2 209199.4 189021.5 138767.2 153855.8 214990.2 200314.2 203948.8 496183.3 190911.1 157529.1 192226.4 188358.5 205048 346089.9 237333.4 0 225137.2 181011.3 240139.4 207003.6 0 129393 183317.4 175180.2 173649.1 191911.2 242038.2 312221.3 267104.5 237013.5 292758.9 231545.7 197682.9 174189.4 219783.6 171184 264214.2 203077.2 141824.5 260041.8 0 203151.4 193687.1 170819.3 249315.2 0 191803.7 150448.5 135565.7 170035.3 177904.4 178470.2 0 124274.5 171497.6 137594 0 0 0 0 0 137209 177932.7 164943.6 206401.5 210353.7 163052 212082 204504.8 99282.5 202724.9 226463.3 191803.1 247192.5 248687 156092 228015 180265 116547.3 138215 182239.6 130140.5 232732.2 225548.9 225319.7 189919.5 209264 241322.3 268434.2 192741 229363.3 237925 279830.6 264116.1 0 313263.5 0 176419 201202.4 131015.4 172016.4 221403.8 0 0 186319.9 213671.6 0 0 0 417519.6 0 0 151350.3 171447.9 166183.5 183387 0 0 227715.3 155827.8 225764.7 201509.9 214555 186841.2 226724.7 193823.2 233552.3 184313.9 235189.3 245750.1 166250.5 187989.6 0 0 194285.9 214337.6 0 208071.9 205374.9 218600.3 169184.5 203935.4 218473.2 170611.4 158849 114781.3 184677.6 224038.9 147138.9 165202.6 222239.3 228322.2 233124.2 0 142573.1 217887.3 208458.4 397.1077_182.8 C04425;C06654;C09288 S-Adenosyl-4-methylthio-2-oxobutanoate;4-Amino-anhydrotetracycline;4-Amino-ATC;4-Dedimethyl-6-dehydro-anhydrotetracycline;Acroptilin;Chlorohyssopifolin C M-H;M-H;M-H Multiple NA;NA;NA 397.1077 182.8 3;3;3 397.1587_51 7602939.4 353766.3 1058082.1 790767.6 1867743.3 4073868.9 2610143.2 3797309.3 4756638 2502312.7 3166114.1 988640.9 2679179.9 1556865.1 5970160.2 2196842.7 2230906.6 3667964.5 5382989.2 1660809.8 3384932 4971844.5 1926301.6 2323412.6 2574158.3 691534.1 0 3454673.4 4869223.6 4623801.5 3626404.1 3515922.2 1969424.6 1562435.2 3498337.5 1481525.6 3207573 1710843.7 4993243.6 6495080.3 10383266.5 5200724.7 7631373.9 3260599.1 5547640.4 8941482.1 5639419.7 5887258.9 1097696.9 1525689.1 1093571.4 0 0 526783.7 6131479.3 2880082.8 4225510.1 4592981.7 2638543.1 5062671.8 2911525.3 7531635.4 1841491 5767698.9 2074813.3 6800863.1 4278376.2 3352892.4 2872598.7 2236497.7 6192139.9 2891083.6 3120312.1 3601717 901622.6 871097.5 2077464.5 3005311.4 2669003 3438146.3 4910158.6 2470924.8 4692234.9 4627140.2 3236766.6 3948041.3 4228613.6 4408737.9 4571139.6 1395430.7 4624903.8 3986977.6 3568167.7 4061135.4 6139575.7 2749086.2 1897595.4 1227183.9 1604583.6 787920.4 756468.1 1288791.9 1163404.9 2819696.9 2290153.6 1844548.3 6188893.9 4304843.3 3781402.2 3585920.6 3868664 4012660.9 5160547.8 4086257.7 3723736.7 3955482.3 5448658.5 4227233.2 3802065.6 2851905.3 2933070.1 5525761.5 5313438.3 1042343.8 2986138.5 2414348.9 6571528.4 3184367.2 2053113.3 3369803.8 3041009.5 3995263.8 4662920.6 7660543.6 2995403.1 1244427.5 4959666.8 0 2311334.2 3249108.7 4035030.1 5320957.9 1702669.5 3986128.2 4799650.9 1532147 1553832.7 1924495.3 1072804.1 1033254.5 1057701.1 1757795 3142792 2552828.5 3300190.7 412566.7 2745133.2 2655475.9 2724322.6 6423040.9 4495592.1 5981423.9 2779374.5 2926855.3 7077465.5 18229695.1 952668.2 5804758.1 1586852.2 2697177.2 1176160.9 3992346.9 2214953.9 810427.1 1891390 4959491.1 1005212 5536399.1 3537566.3 2144983 2671799.5 5095829.8 4753689.1 4854460.7 2006298.9 4395028 6177506.6 6263182 1170865.4 2746313.2 3608458.6 1056675.2 7508672.9 3545700.2 5111724.9 1329015.6 3011923.1 2747479.9 492646.1 0 0 0 0 0 0 0 0 0 0 97978241 0 0 0 0 17349086.6 0 0 0 0 0 0 0 0 0 0 0 0 15389245.2 0 0 0 0 0 0 0 0 0 0 113703573 0 0 0 0 0 0 0 0 397.1587_51 - - - - - 397.1587 51 4 397.1787_49.8 9911462.4 6150387.4 7969716.2 8276411.8 5548004.5 13409371.5 12076896.6 12250518.3 22519840.5 19262437.5 13490211.1 5960628.3 5971367.9 8061392.5 23928450.7 8418950.9 7078787.8 9168551.7 17741727.2 3794973.2 9153552.3 13011676.6 10588474 16854970.7 5746473 7166238.1 7758850.3 11995306.1 12453322.6 15603936 10376270.2 10864956.2 9986746.7 6729422.6 12933126 10407912.3 7247632.8 7426719 16966195 24174009.8 18677451.7 11268159.4 25259480.2 7806744.7 33245703.8 17468328.2 15983711.1 18513285.1 9370897.7 9380203 8194037.1 4779146.5 3573117.8 3634892.3 14056047.2 16521651.3 15528553.4 16816546.8 12864354.9 16413346.1 3816864.9 17651164.8 12427650.4 13627527.1 6622009.2 17304562.9 9028970.2 10033028 12762982.6 5658766.2 15773901.5 10696008.3 9172977.8 12769993.7 5196483.6 6276799.6 14287858.3 12031030.5 11529210.1 6127099.6 17362135.5 15421689.6 24840307.6 24367029.6 9854914.9 10438130.5 6321293.9 19822967.4 16090485.2 5642224.5 14431096.2 18211264.6 7773544.5 20783579.4 29452042.8 12242482.4 8268468.7 6093817.9 7122985.9 6357244.2 4817636 5808102 6150565 9578425.3 18343139.4 22941722.2 15583035.5 11106509 10016591.5 10344261.4 17417858.8 14272924.9 13574675.7 13838685.9 15197898.6 10679596.5 19135594.2 10833068.9 27371007.7 11341374.5 11798956 7369813.2 17015366.3 6134836.7 27977963.1 2911911.5 22896529.9 11289599.5 10563004.3 13358991.6 5046991.1 11945061.9 13224050.2 25207239.7 4978494.1 8741900.8 15473336 10857224.8 14771693.5 7039068.7 10263411 11451863.5 10117544.5 17939564.8 17291166.7 4676837 7112494.4 7880939.4 4353203.8 8077005.9 9125872.5 11176617.9 14590169 16990815.3 11070416.1 2653084.6 8850888 10684947.1 9734621.4 16472574.1 12424741.1 15161841.8 13828093.7 6729573.9 18747965 20107215.7 3719181.9 26471049.3 24807063.1 16543207.8 2862412 9619768.7 11706258.5 8605967.2 10895051.3 15315684.2 4470116.2 13790393.8 9405774.5 4731279.1 11250031 12387188 23461201.5 19511469.2 12943475.1 5330322.2 22514927.4 15145107.3 9404289.6 4123130.4 16036747.7 4012387.1 20397816.4 6447666.8 19143731.4 4452625.4 14283521.7 13738184.2 9020486 7954218.7 8425471.7 8404717.7 12454679.3 17891665.1 9230170.8 10756712.9 18245541.2 5528679.6 16724577.7 7618384.6 16301352.8 13255577.9 10690775.9 6278860.1 9846933.8 11253667.5 15401438.9 17013747.4 8077045.1 10740898.7 13196941.5 13555517.9 7917865.4 7610603.2 16316295.2 13763837.2 16849699.1 8202885.1 37614414.9 11313870.9 9151778 10791052.7 12893145 33838952.1 0 9271740.1 9606716.4 23519076.9 8616379.6 5717263.7 8167824.2 7234914.1 14640530.4 9374219.9 9382671 9334814.5 10425035.2 397.1787_49.8 C13444;C15329;C18410 Estradiol benzoate;17-beta-Estradiol 3-benzoate;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione;Etofenprox M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 397.1787 49.8 4;4;4 397.1858_61.2 428727.3 436634.7 593530.9 776473.7 523203.2 994161.4 681991.4 629893.1 2023382.7 780401.4 1154820.5 1312887.5 484616.9 1108738.6 967926.2 820514.4 547513.7 735716.3 549338.3 387192.3 443479.6 893588.3 657132.3 1148247.2 369137.6 721706.2 862294.4 394843.1 903281.3 1017449.9 650244.3 588117.4 849558.2 359148 2594128.5 921861.9 824524.7 498655.5 1807587.6 1027519.6 1879902 4349568.1 706124.1 518559.6 1139397.1 1171913.7 1001416 1539266.3 558177.3 646400.3 567464.1 0 840524.6 767932.4 0 540349 0 669354.5 670820 660900.2 567287.3 0 448046.3 971717.4 685781 743813.1 1808287.3 613172.4 731620.2 440454.5 948708.7 1118654.5 1087146.5 693351.4 747817.5 917116.9 4676624.9 0 0 405147 1279037.5 531622.4 919082.6 0 933872.3 1818049.5 907261 869575.6 605283.2 467563.6 1186575.6 1454255.9 750287.6 840768.2 0 601317.5 484630.7 733457.6 685707.1 864076 584942.2 674707 0 640255.5 1100269 1525064 473460.3 293636 1353077.3 521313.4 524456.2 985593.7 531508.4 482001.1 1448967.4 317456.1 883902.9 663344.4 579060.8 831136.5 630273.4 604035.3 912846.1 824066.5 561880.5 427837.4 0 877896.9 1057683.7 763869.1 808308.1 2357296 1561641.4 1402735.7 659958.4 2198659.1 398202 619532.6 1075587.5 4035760.9 915645.9 395094 521387.4 2001707.5 0 420114.9 733646 622450.3 689027.2 336381.4 260920.9 324111.6 1127311.1 813026.7 1998693.6 300433.7 464972.9 625098.4 491882.1 752176.9 1113087.6 1020724.3 14866.2 0 1654574.7 3242732.8 364569.5 1013409.3 1340020.4 941257.1 0 606965.7 1231459.6 519421 466586.6 1908750.5 65571 915955 1002584.1 827147.3 787499.1 1411295.8 1286382.1 1645411.8 1912649.3 645434.7 1639901.1 903955.9 635073.1 165967.3 1315239.4 610114.4 1494924.6 1541052.3 977952.4 0 956818.7 883275.3 0 0 546992.9 576262.8 727844.1 1946078.2 1021157.4 638474.5 1349833 559063.4 2266444 300416.1 703509.7 663136.9 1252238 466300.9 42505.5 1664261.6 2565718.4 871111.7 208651.2 943531.7 1437806.4 569019.1 511224.2 476880.4 1822231.3 1454606.4 974530 120794.4 736072.8 1212806.3 320891 1228427.6 546223.5 380671.8 0 1238029.7 1262856.8 2843841.6 443226.6 440362 1155328.7 831529.9 1461889.9 435719.5 537527.9 413896.1 343237.5 397.1858_61.2 C14638;C15726;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;Zwittermicin A;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA 397.1858 61.2 2;2;2 397.1968_61.1 0 0 208143 0 0 0 259669 0 0 254496.1 0 0 0 0 0 369563.4 0 0 0 67294.2 0 0 0 0 0 254312.3 0 0 154682.7 0 0 0 0 0 0 0 0 128873.7 0 468216.6 0 0 224748.8 127032.5 486481 0 544761.8 0 0 0 186791.4 0 207976.2 248206.9 0 0 0 205056.8 154859.3 0 0 0 0 220451.4 0 0 632345.5 0 0 0 0 0 220605.1 188681.8 272140.4 0 0 0 0 0 358571.9 68430 355655.8 0 280814.5 746108.7 0 328728 191739.7 0 523929.2 0 213173.7 366460.2 118109.8 167280.8 120752.2 212452.7 232953.9 0 141804.5 209081.7 0 0 397594.6 0 0 0 0 147248.6 0 0 0 0 275896.6 92322.6 0 0 0 303628 154928.8 0 243111.3 0 262481.5 160175.4 0 0 316544.4 232825.4 0 561340.9 389134.1 0 0 506476.5 0 0 412671.8 0 0 92784 147834.9 687141.9 0 129852.3 254988.1 0 0 156861.1 174200.5 129409.5 0 304129.4 0 0 91737.1 155374.6 0 412313.8 247245.3 242357 87568.6 0 0 0 0 314269.6 680411.8 418778 0 367598 335430.7 0 237219.5 502043.6 63378.2 0 0 0 0 0 0 0 0 0 0 246794.4 189210 0 286867.1 0 0 0 290388.9 0 0 273932.1 0 0 122978.5 140665.5 183088 0 0 217821.4 0 0 532501.5 0 0 0 126537.3 140895.4 0 0 686420.3 342180.5 0 223529.6 197899.1 0 0 165733.5 0 0 157322.7 0 510995.3 392542.8 0 0 212239.6 298974 0 284712.3 0 0 0 0 274973 0 0 210323.2 0 0 0 397.1968_61.1 C14630;C15088;C15253;C15317;C15321;C15369;C15408;C15446;C15447 9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-320-dione;4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;4-Fluorotestosterone propionate;16beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16beta-Fluorotestosterone propionate;9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-320-dione;6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6alpha-Fluorotestosterone propionate;9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-320-dione;9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone;2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;2alpha-Fluorotestosterone propionate;6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;6beta-Fluorotestosterone propionate;16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate;16alpha-Fluorotestosterone propionate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 397.1968 61.1 4;4;4;4;4;4;4;4;4 397.2051_222.7 2050819.3 2505275.5 2853092.4 2661250.1 1128085.7 1299873.3 389499.3 817236.8 817148 1388813 2524733.6 623966.7 624994.1 491264.9 1018882 1175239.1 565460.8 1309757.6 1483409.4 1203059.1 1075289.2 1007122.8 553497.7 1682821.9 734607.6 2711685.9 2522869.3 1282465.4 1313744.6 2067396.8 1060820.1 831047.5 1714493.1 1269591.5 1620439.9 853927.6 1551257.9 832806 500464.4 1527509.2 301694.2 2835129.3 2251957.6 950806.8 861376.6 1248546.2 1380453.6 706821.8 2161369.8 1995659.9 2514751.8 1865662 2200869.1 2222761.4 1329191.2 498640.5 1180177.8 994892.4 2157271.9 761383.2 858024.6 1888593.4 640697 1076735.9 2186101.4 1288583.4 791549.9 2129555.9 1451283.1 1363847 818066.8 3164208.6 776867.6 1080348.7 2726377.6 2683107.9 1444400.8 724557.6 1146370 1318446.7 1499939.5 799419.3 1195677.1 745435.2 461508.6 643551.1 697225.3 812740.1 703902.1 564677.5 2147610.7 353712.3 2877685.5 1270602.6 873103.9 978406.9 1917919.2 2376760.3 2349261.4 2083798.5 2393500.8 2515583 2364590.3 871424.8 1070250.9 560513.6 911390 616249.3 1026822.4 1296867.2 926889.9 971259.8 883576.7 476453.1 1141385.7 1025513.7 2956271.1 2595382.2 799071.5 540110.1 666623.9 3308385.8 1030639.7 2237724.2 1191292.1 1617933.2 446421.7 1539474.1 781298.6 710359.3 1214574.4 1822500.7 1987972.5 1062268.9 737217.3 2623012.6 2305812.5 1681678 685389.4 1077276.1 1089188.8 741525.8 1150573.9 1202083.5 1643944.1 1097557.9 2010288.4 2012198.9 1809890.9 1865399.9 1831082.7 2045724.4 559974.7 2165278.1 1651233.7 819505.8 1070073 1249503.9 1317412.2 1161401.7 1299201 757131.4 1426447.7 1223843.6 4154796.7 446113.8 1856943.7 2837724.2 1075949.5 475056.2 955487.9 1470025.8 721121.1 2076470.1 2377631.8 1039687.9 1286700.3 1519677.9 1688380.7 1180046.5 1138403.6 507548.9 1200073.2 861215.1 1741331.7 1268524.9 2420061.9 663088.4 552861.4 1507691.8 352086.8 1004238.5 1179379.8 1664851.3 1115899.8 444089.6 2007034.5 2608856.5 1736338.3 1460685.7 1484823.5 1494595.8 796964.8 1351395.9 1183047.5 516204.6 1228573.5 2649275.2 1503912.5 2504283.3 722439.4 343985.8 2185817.2 648899.7 566608.8 1935096.4 4179804.8 1504247.9 2076179.5 806707.4 940415.5 1565683.9 1350376.1 1312882.5 1010243.7 1482579.7 2177086.5 422215.5 852144.5 939566.7 884963.1 1388967.7 2619704.6 2056515.4 0 1366762.6 1434691.3 936979.2 1854282.6 1475032.9 177422 946635.2 1018501.1 1993445.6 1743759 1501493.7 1097706 397.2051_222.7 C08861 Diginatin;Diginatigenin 3-O-tridigitoxoside M-2H Unique NA 397.2051 222.7 4 397.2053_45.3 61244507.3 60192625.1 73437323 76656913.5 92168021.3 139976834.8 95088171.7 96043905.2 327405320.5 101529789.2 137539142.3 271313008.4 106369856.2 224312428.7 148238275.6 105130097.2 120210910.7 119562776.3 130107773.2 62569668.3 78510018.7 160148385 86422751.8 165986869.7 69854210.7 82431621.6 69729392.3 100130847.9 154761540.3 141715610.5 142309137.8 90971731.1 169465946 71250808.3 425632711.7 145940923.2 162597324.8 66384409.7 284709797.4 157387781.1 254090024 309258787.7 131842832.4 65797281.9 118888748 173175387.4 123042655 257733687.3 54828693.4 65123846.9 74959000 60104229.8 80488913.9 61117474.5 181658599.8 58545751 215857741.2 209718156.3 80137005.2 100774212.3 125158605.3 200090857.2 45993434.7 195251857.5 125560338.3 204156168.9 259961460.4 135117293.7 82817231 62012323.4 172074994.5 236671760.3 284405652.5 82846413.3 101671549.5 101042196.5 187638071 320736195.5 115408212.6 34692262.9 222799281.6 31330016.6 183445592.7 32360329 175819592 253521964 159920126.9 180048977.7 109426827.4 45548458 125496912.4 220726284.7 91256806.9 86485207.9 37082602.1 131051707.3 58134005.9 93120947.9 98157436.3 89207913.2 74724286.9 85645328.8 83995376.2 128517109 165080233 163268786.1 94116875 65554250.7 219424525 153688155.9 88779412 136296244.2 96610738.9 118079502.7 241408584.5 68334154.2 175675197.8 99607586.5 89113140.3 86499789.8 60811202 116821930 204334541.5 86662252.5 63514359.8 69534776.2 167245265.4 168218849.6 201211488.8 144732549.3 133611360.5 404492127.8 304794238.1 177788791.2 138545681.7 357853417.5 96877696.8 50694361.6 92048412.5 226712401.9 177690224.4 77697746.1 52899377.6 240712545.2 205084896 65419914.3 87548211 85962957 70743065.9 50971360.6 56102753.9 55165307.6 124831975.9 142899287.4 204660085.4 89160718 105980553.8 124513241.2 101060887 82598825.9 223507295.1 253237122.4 18130718.8 39131758.4 297765895.6 370534697.5 96956372.9 151980889.1 119864064.5 96840190 26853643.1 81616085.7 208049042.6 57957492.7 58753921.8 234971933.7 22927088.1 98347483.7 138277499.3 175751521.5 111517329.7 198724404.3 150290764.3 219986661.3 232719257.7 144262394 191505649 104838800.7 106577141.6 66463954.6 236410536.7 118285924.8 216898056.6 254361649.9 140954942.7 164290665 84858497.1 80992195 60401402.1 53959984 66187695.8 65305803.5 125183631.7 116454142.8 172768856.3 141501158.1 171637090.5 135170914 285312288.2 62639970.6 144174461.2 136193900.8 149073525.1 98536824.1 13488587.7 114061207.3 292777268.4 186928538.9 56482713.3 171161798.5 244287351.4 158895882.4 62342181.2 64615689.3 94806773.4 280652711.2 185264881.3 15513581.2 113363341.6 196946189.9 175402764.7 210359173.2 85057716.2 91237531.6 97666579 119721249.2 138078817.8 400371603.8 108893913.1 154765372.3 126064224.7 144145695.7 235222163.8 65620574.5 62069728.7 66214009.5 56533176.9 397.2053_45.3 C08861 Diginatin;Diginatigenin 3-O-tridigitoxoside M-2H Unique NA 397.2053 45.3 4 397.2231_77.4 3349785.9 4631966.1 5618831.8 6021476.6 2265460.3 3372562.8 2243836.5 3736904.1 1246521 1228031.2 6557593.2 1537365.7 3750499.7 2323472.4 1965768.5 823638.9 1269961.5 3068137.5 5599884.1 1087095 830413.8 2961560.1 1987613 3537165.3 1433718.1 6590661.4 4516482.2 4320524.2 3085047.8 5183956.2 1269681.4 4022368.3 3235619.3 737837.1 4197832.6 2698504.9 4112751.2 1275496.9 1498078.1 4689079.8 1890229.9 1681386.6 1996612 865228 1326541.7 3478982.7 1113031.7 1472948.9 4671018.7 4864802.8 3503293.9 3307112.2 3687782.4 5283511.9 3979145 7873615.8 3786268.1 3979264.9 1602128 3351764.1 1863187.5 4939358.5 7631852.8 4160413.5 2033524.8 1699445.6 3198046.7 1204985.3 1935291 1538124.2 4319561.6 398463.6 1895383.8 1344708.5 5362813.2 4875170.3 0 1803956.7 1575924 2724638.4 1391301.7 2661536.9 1307307.3 2233106.1 2127144.4 2732576.5 1969317.9 1095391.8 3702287.8 1288516.5 4657163.1 1241911.3 3661683.2 1272381.1 2469632.3 1719691.4 2098545.7 5106352.2 4947729.6 3281831.9 3402403.7 5606710.1 5677331.6 1546888 1501884.1 1255704 2536573.8 1947289.4 1514159.9 1777577.5 2098958.7 6662758.7 2218454.3 2974844 1728734.1 2520658.9 1987300 3128457.1 1904831.2 1595185.5 4226748.7 3342612.5 1904794.4 6295459.9 1770454.3 2031559.2 3941804.5 1439980.2 1008406.2 1667763.4 1924973.4 2918164.2 2521985.3 8296880.3 1957342.3 2701186.6 2268748.8 0 1727941.3 1551914.7 2710487.1 2845040.8 4048104 1795030.2 2705047.5 2322318.8 6473918.8 6003732.9 3874471.3 3591026.5 5444654.3 4750453.1 4030422.5 875707.1 2631162.1 2727708.5 1124246.4 4345639.3 3625378 2283724.2 2019305.2 2501955.3 1654070.7 927318.1 1714942.3 5274319.8 1740220.2 2422793.8 1527088.3 1262984.6 1033287.4 2716843.3 2020814.6 5895318.6 4767319.8 3505989.5 1886789.2 1981631.4 2226011.3 2329445 1450003.9 3053965.3 2436278.3 2670468 1534960.7 3652828.4 1655492.9 3283451.6 2075679.2 3015576.3 2346338 3165707 5492009.1 2056932.1 1754789.9 2159659 7606666.2 8595786.6 3365787.5 3853965.8 4233726.3 5167921.9 2841481.6 1745765.3 4294687.1 2862619.4 2366893.5 1538169.7 2208573.5 1763206.1 2235223.9 2511094.8 5594194.3 1131124.1 2178811 2031373.4 2728476.7 37457.9 2339144.4 4416592.9 1557507.5 2397397.7 4235533.9 6109977.9 926134.4 4124255 1190177.8 2502076.7 2591267.7 2622076.9 549343.7 2459314.2 2106356.1 2628430.4 0 1903699.5 4805882.8 4093022.4 2385732.6 1456835.7 2611426 1218263.7 1674751.1 6295484.9 6446809.2 4523132.4 5519578.9 397.2231_77.4 C16823;C17864;C19865 Distigmine;Atractyloside G;Soyasaponin III M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;NA 397.2231 77.4 4;4;4 397.2261_174.9 0 5797119.1 3004960.8 3198179.5 2073091.3 541753.7 0 0 0 0 9106053.7 158996.3 0 3030057.1 1874655.4 0 0 670809.1 424588.4 0 0 0 0 1528893.3 578855.3 1355426.4 1774712.5 0 1070868.7 10307459.7 0 0 2875052.8 0 0 0 1638203.1 0 0 0 123699.1 110927.9 0 0 0 970199 85789.8 771486.6 1774220.4 2484566 4365062.4 1023291.2 847640.2 950958.1 855961.2 766627.2 0 1374260.5 496677.6 417439.8 1063266.2 716981 620713.2 24968120.7 742735.4 501740.3 921767.2 427767.6 577282.8 603879.9 1080016.5 549679.4 480873.7 666889.5 1049853.8 802187.9 0 724404 670456.2 1093024.1 759353.2 1262408.8 918332.8 602068.2 598667.4 0 597935.6 461471 419355.8 444360.7 491750.1 519413.4 446361.5 482777.3 567234.5 426909.1 1948887.4 1003375.5 985491.4 1492640.8 3663646.5 1854034 2407147.6 0 3525326.9 0 0 0 0 0 4128680.3 0 0 935964.6 3546654.4 0 0 3325882 8260082.7 0 0 3091092.1 0 3109344.3 2932738.7 0 0 0 1039674.6 0 0 58863.8 2422007.7 0 899738.1 4152925.5 0 0 0 0 0 0 4603782.7 567464.4 0 0 2682215.2 4200297.7 4596653.2 5583428.6 2068094.7 2301287.5 0 1472726 0 1666290.9 0 0 0 573586.1 0 0 955361 1012330.3 5133582.7 0 0 0 1582803.6 0 582299.7 0 0 2769030.9 2848887.6 3095411 1711808.1 325694 0 1560906.6 2287062.4 494321.3 0 0 0 0 0 0 0 0 0 1991233.4 0 0 0 1144056.5 4600593.3 2020811.2 7842174.4 4715852.1 0 1678362.2 2148151.4 1799299.7 1516755.5 0 1337846.2 2558398.2 0 373235.8 2380255.3 0 552402.5 1043581.8 0 2406572.1 0 1070375.4 542402.4 0 0 0 0 2395511.4 0 867813.3 0 624094.7 0 0 451544.6 0 0 410946.3 0 35551.2 0 0 2671963.2 227283.5 0 0 0 2166714.8 2999397 6055731.3 232056.9 397.2261_174.9 C16823;C17864;C19865 Distigmine;Atractyloside G;Soyasaponin III M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;NA 397.2261 174.9 4;4;4 397.2361_240.6 3146428.3 1616289.5 2508457.2 2422868.1 2640149.8 3266119.8 1221771.6 2476783.5 5034189.5 3646385.8 2598448.8 2706655.8 2430513.1 2476528.5 2766730.2 5885059.2 4484827.3 3321174.6 2887927.4 2787207.6 1059432.1 1903313.5 1171573 2864677.5 2185319 1772280.3 1330533.7 2001392.8 1277906.3 1924939.6 2889466.4 2700951.1 1794165.4 1478522.5 2374398.6 820479.8 2615064.5 1655069.4 1591510.7 1759316.1 1170102 1501099.1 2060690.7 5436261.9 1402476.2 1812717.8 1195239 1621765.2 820173.8 1424083.2 808129 1909517.2 1285886.1 742673.8 3575638.7 1060989.4 2915807.9 2192372.2 1730067.8 2528834.7 1684007.6 1710201.7 1318710.1 1763560.8 2056395.9 4701842 1513510 2827667 2837750.5 1296177.1 1452360.2 3222507.9 1299869.8 1935168.2 1909395.6 1323469.7 0 2603560.1 3100319.5 2708683.1 1095261.6 2887239.7 5881839.4 1188615.4 1775692.1 1842702.4 2093493.2 1763652.4 2378269.6 3646538.9 1634903.5 2070316.3 1152884.1 1945684.2 2300478.2 5157536.3 4212244.3 2236496.5 1488412.8 1494778.3 1621349.9 2011344.6 1534530.7 2956413.4 0 1972672.8 3184262.3 2437472.9 0 2036936.7 2287695.5 3058319.5 1778851.4 2381058.4 631464.5 1202960.1 5365949.7 2534947.4 3414673.4 2439183.9 563798.3 2648437.3 1008419 1315104.5 1903479.4 3320968.1 1644349.1 691286.6 1001376.3 1578324 2088205.5 2979579 5268428.8 3616151.9 1385180.1 1391689.3 2779333.6 0 3869077.7 3771269.5 2560286.7 2905669.4 798119.4 1302383.7 2477638.8 3231466.7 1979919 1473630 1317171.9 1662171.8 1882603.3 1917207.3 3061549.3 1726552.7 4764297.3 5793095.8 1242423 2871920.7 1721389.1 2289137.7 2179806 2163860.1 1426010 1680155 1629782.6 4958782.4 2218617.4 3612005.1 1461183.5 3861943.3 1359488.6 1687585 1717161.3 2475918.5 1749114.3 1358481.2 1083245 1597741.2 4400294.9 1967770 1851768.5 1283001.9 1923832.5 562300 2633885.5 2233472.9 3082333.5 1428264.3 3011723.8 3120177.7 771710.5 1769615.9 2536088.6 1724932.6 3101589.5 2793360.5 1785135.4 1608444.5 1101170 2043123.6 2150747 1864311.6 2453020.4 1970658.6 1788357 2008929.7 2322046.4 2491280.2 2292985.1 1814556.6 1637694.6 940704.2 8046159.8 1338291.9 2274054.2 1697088.9 4434013.9 1699853.4 1935151.8 2602507.8 2211632.2 1952203.8 1694805.7 1756378.8 2844848.9 2961713.9 1839748.7 1437951.3 2002331.1 1507520.7 1665341.6 1842247.8 2800577.5 2789132.7 0 1493149.2 0 2539612.1 2416937 1932973.9 1277436.2 2511639.9 0 1486864.2 1390436.9 1720605.2 4200449 397.2361_240.6 C14446;C14947;C15046 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate M-H;M-H;M-H Multiple NA;NA;NA 397.2361 240.6 3;3;3 397.2589_225.7 14740595.3 0 4928392 4664195.2 586136.5 1546342.6 2393471.6 6972808.9 7369976.7 0 501590.1 3471134.5 575618.2 4160514.2 5075380.8 502934.2 1389457.8 804979.1 1081629.4 8786768.9 3198609.2 923143.2 2646267.3 3928389.6 1625638.5 4037843 4620242.3 706019.3 0 176254.7 0 7191969.2 7433560.3 4049963.3 10816396.1 7175995.8 2471313.5 2031557.4 2017182.7 1835830.8 4548434.1 2624925 3920319 4674100.9 0 4743940 2550170.2 1847038.1 4170011.9 4580504.2 0 0 2952258.1 2858519.9 5716599.2 0 0 0 3004563.9 5152495.1 1673107.9 6767001.6 170639.5 3487841.3 1950839.3 2842993.6 4145352.1 0 2546786.1 976141.2 8702084.7 5572593.9 2162385.7 0 3323940.7 5426659.2 1700737.5 1270508.9 11702033.4 3637504.4 5553881.5 4922765.7 1583416.3 1532389.9 0 2764841 740065.7 1999641.8 5645348.3 161909.6 10517542.5 3556916.2 3470968.7 516017.3 3767453.8 9293005.6 9701133.8 3667128 2707807.2 0 1566735.6 3226642 3184124 2228862.4 4849625 4176350.6 1921206.5 3112888.6 2961352.5 3838247.4 2528329 1941891.5 2924325.3 1547583.9 2125103.1 1768971 5574093.8 3608460.3 3980582.9 1597633.5 2673458.2 3117767.2 1680051.8 3495272.1 1921191.5 22078745.3 1841836.3 0 1615843.8 3068465.5 3783741.2 2374372.9 1415830.5 2914887.1 3543359.3 2776776.8 2506680.2 1724153.1 1794679.3 3187469.4 1692757.3 1809635.3 2360808.2 1479100.3 0 16881790.3 2739368.3 3123283.3 1422302.4 247147.9 3011399.3 3032467.6 8393377.9 1803091.8 5149108.1 553047.1 0 0 0 4434423.5 468176.5 1088093.6 2653653.7 1859616.7 4291968.5 8806267.1 2534977 6225027.5 13691618.3 0 1484684.7 1533320.8 1877066.5 3570134.2 3502123.5 990028.5 3506844.9 5381517 5005565.1 129498.9 0 1948091.7 5389350.1 0 6272670.3 0 4403941 197679 1898110.7 296042.3 1024184.8 0 13406031.9 6687695.8 3271748.9 342795.5 4424734.2 4251153.9 0 0 3028739 2959403.6 0 2375206.4 2849384 402620.6 4095144.7 2052993.2 1451446.3 973019.6 4085307.8 7090288.6 681167.5 450341.4 9878041.6 534933.1 1673839.9 1249456.5 2256558.6 3713644.6 831149.4 4000023.2 3680486.5 3108899.3 0 11961596.7 3562545.7 8173042.3 1128779.8 10935885 710588.1 7374619.2 3776085.6 813519.7 315275.1 1636623.3 512363.4 10873414.2 2356975.5 2110881.9 2091183.3 1523251.5 1835379.3 2715515.5 3114006.4 0 9873018.2 397.2589_225.7 - - - - - 397.2589 225.7 4 397.3069_173.1 0 0 42018.6 0 77218.5 86271.2 79986.9 64282.5 99987.8 120102.7 69208.7 70647.4 0 49307.4 75433.6 0 57591.5 102567.2 130253 67471.5 80079.2 108408.6 68741.6 56158.1 158419.6 51944.2 0 92815.2 99305.9 47995.4 74282.8 64684.2 73216.6 1079472.6 113632.3 78173 85665.9 62552.9 107855.6 109367.2 81243 93765.5 103452.4 67798.2 85247.8 119031.9 0 92977.8 0 0 48092.9 0 0 0 173183.5 116546.3 206823.9 130080.1 106103.8 0 157555.4 125746.4 67549.2 0 209586.8 137984.9 166378.4 128332.4 0 0 62353.6 9139.7 0 0 41513.6 68162.7 0 93642.3 31951.4 0 56205.2 2145.6 140551.7 157962.9 121642.1 168026.6 190324.2 73617.7 0 0 0 0 33271.2 0 98789.7 34742.9 37574.9 27602.3 0 0 0 25849.5 0 297972.2 0 0 185807.6 111240.3 87040.6 0 98922.3 0 139323.5 0 0 23024.8 116226 0 91551.7 0 142094.7 233564.9 139485.5 0 120123.1 60649.2 0 0 0 54515.4 0 136342 154555.4 152173.1 42897.3 0 49619.5 0 64414 0 0 135691.7 118128.6 0 124675.4 126824.1 95985 0 0 0 0 0 113155.7 0 0 0 122930.7 49720.6 0 54952.5 82371.1 102403.2 645470 54286 113815 0 0 0 0 0 40878 6800.6 0 0 0 0 18899.2 61992 108340.6 52175.3 0 126376.1 0 0 76596 0 0 0 0 0 76496.8 0 179956.2 76030.2 0 0 20125.8 0 0 0 0 0 0 0 113287.1 64252.7 0 0 0 0 0 33158.6 59153.8 648357.7 27920.6 0 70153.7 0 0 55762.4 60291 51587.5 0 0 0 87988.9 0 0 0 0 0 0 0 0 0 0 0 0 60658.9 0 65155.2 0 0 0 0 0 0 397.3069_173.1 - - - - - 397.3069 173.1 4 397.3314_294.1 2422718 959809.8 1562816 1481764.1 600011.1 2736338.5 780740.2 1381798 2492011.3 2014830 1164824 884984.8 634686.7 1202809.3 913992.9 844338.8 541973.6 714751.6 1645415.1 1340802.2 2033837.1 4147615.1 939892.6 606053.3 1144986.1 1562855.3 1569896.2 1301928.3 4904085 443567.9 561809.9 1455675.5 2647018.2 1170805.1 1346065 2158329.5 740112.8 1168325.9 1239211.2 647358.8 1659929.3 996038.7 1323591.1 976223 1471506.3 3214080.2 914264.4 1333526.3 1408436.7 1451658.9 1092504.2 1231525.5 1729216.5 1784886.4 0 2069092.3 1277776.2 729254.3 2442702.2 2193448.1 959204.7 519767.5 1969195 1068812.4 876776.6 3139429.1 819903.2 1394891.6 2801089.3 1330478.8 229017.5 1115244.5 1394506.3 373601.3 1841954.9 1661221.2 300838.2 1612256.5 3634486.7 1475853.3 2333243.3 1005293.4 942174.8 765094.2 1526964.8 1006827 1786082.4 229918.6 3539812.4 862376.5 989257.6 1538018.2 917543.7 225142.3 911007.4 3533309.6 1850345.9 1642004.6 1686402.1 1076789 1201385.8 2112978 2158101.1 1166948.4 1859936.2 911196.5 320558.9 1115372.8 2623114.5 1392977.3 2308311.9 1617162.9 1916850.6 554637.9 2243137.3 1058169.8 897041.1 744926.6 891193.9 3165218.5 822677.6 1554992.8 1188049.3 2006827.2 1533535.3 1006816.6 1186497.4 0 810617.1 90529.2 988430.7 2394912.5 814803.5 2055986.2 1169624.7 1839002.6 880176 291496.8 3014848 1581299 1592615.4 1118012.2 622906.5 240294.8 2327790.6 1027301.8 3026675.4 2852336 1683481 1319238.2 2294085.9 2234142.6 2148519.9 1006005 2795730.1 898818.8 724597.8 828790.2 809924.4 903208.8 1231554.4 3463904.3 1222115.2 596789.2 1623177.6 2323529.2 738856.2 1198149.1 1170741.9 452531.3 746503.9 585176.8 527668.9 2692280.7 2689866.7 1833697.5 2306099.2 657075.6 1208644.7 1133337.6 1035705.3 1182580 727877.3 1957785 782529.1 1021136.2 1692534.3 777534.2 837245 910352.4 50144 862339.9 3042678.8 874144.6 3101917.8 1088004.6 2249253.4 2042590.2 1132261.5 1400787.7 1869849 1960284 792660.8 1455921.3 1139235.2 942379.3 1176732.1 790193.2 1107825.6 0 1467237.6 884227.6 2692641.5 776558.7 601175.6 1219815.3 636171.7 446504.7 1258295 1296225.4 474906 798161.5 2044242.2 1975745.5 4175016.5 758315.9 1168771.9 674912.6 1182722.9 3200470.5 667239.9 3673579.8 980699.7 1167225.3 1014202.9 1173634 1952851.6 1142076.6 867505.1 797126.2 795705.5 1156867 1213947.4 2080928.2 2197071.8 1231112.7 2962877.5 397.3314_294.1 C19438 Lauroyl peroxide;Dilauroyl peroxide M-H Unique NA 397.3314 294.1 3 397.3504_46.4 0 0 0 0 184704.9 336944.1 307937 285260 1538639.3 0 501456.6 1350963.6 330739.7 1072912.8 572357.1 271317.3 319009.5 348630.6 702617.3 0 0 675301.4 223189.2 574579.8 0 0 0 266421 678762.5 458012.9 393049.8 148550.5 687114.4 1204683.2 1889108 590134.9 637452.8 0 1005732.2 695072.9 926261.3 1665454.7 449603.5 0 249249.3 774943.7 422766.8 1314224.3 0 0 0 0 0 0 0 0 745864.4 428098.8 0 0 0 597770.7 0 405026.4 0 585967.4 760676.2 375508.5 0 0 0 795084.7 1059692.2 0 0 0 693298.9 1561183.5 153599.2 0 484869.4 0 696185.1 0 303963.2 1042876.3 359774.8 362479 1179080.1 0 0 480017.9 0 893399 0 262194.7 0 0 0 0 0 0 0 393381.4 419633.8 293392 269168.9 0 919158.2 412006 157423.5 0 959447.7 284827.2 754433.1 0 649019.8 0 0 0 0 305233.4 603827.5 0 0 2025736.5 0 0 548335.5 0 236086.5 1579521.6 1292170.7 529995.8 0 1277342.6 247892.1 0 0 982388 575033.2 0 0 1079181.7 704623.4 936752.7 0 0 0 0 0 0 0 623408.6 855366.6 8727.3 0 279833.8 169203.6 297509.6 932165.6 987229.7 0 0 1432038.6 2052303.2 0 544744.6 0 282116.5 0 95546.6 778176.5 0 0 1141325.7 0 324134.3 268921.6 687453.5 0 1037801.1 513808.6 788403.8 1023991 488653.1 927756.9 11030.3 387908.6 553476.8 1000682.1 407059 963129.7 930972.9 554713.9 597949.9 0 0 0 0 0 0 378579.5 0 546230.3 468706.6 737663.4 0 1327359.2 0 462359.2 0 502715.3 452190.9 0 383530.8 1128022 640699.2 0 341077.1 688307.4 454546.7 0 0 0 1201185.4 550672.4 1809124.1 325761.5 799591.7 501257.7 436704.2 175550.6 0 0 0 297496.6 1780490.5 0 0 173936.5 0 804793.1 0 0 0 0 397.3504_46.4 C04453;C04525;C05103;C06957;C08813;C15777;C15781;C15785;C18192 4alpha-Methyl-5alpha-cholest-7-en-3-one;Fecosterol;24-Methylene-5alpha-cholest-8-en-3beta-ol;4alpha-Methylzymosterol;Dihydrotachysterol;Brassicasterol;Episterol;24-Methylenecholesterol;Campest-4-en-3-one;(24R)-Ergost-4-en-3-one;Vitamin D4;22-Dihydroergocalciferol;(5Z7E)-(3S)-910-Seco-5710(19)-ergostatrien-3-ol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OWKGVPXWOHLTSL-LIUJFMQASA-N;NA;InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNSA-N;InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N;InChIKey=OILXMJHPFNGGTO-SDMVIZLASA-N;InChIKey=BTCAEOLDEYPGGE-LPWCLQGBSA-N;InChIKey=INDVLXYUCBVVKW-CPEKGPMFSA-N;NA;NA 397.3504 46.4 3;3;3;3;3;3;3;3;3 397.3684_295.4 0 193035 0 0 787087.4 1628421 0 0 603501 1301949.9 747425.5 798153.6 170232.4 529690.4 926972.1 0 288028.3 1179038.8 708149.8 422403.2 0 0 473411.7 0 463580.3 0 0 638641.6 0 0 0 0 733763.5 510761.6 550295.4 0 0 585967.2 1818138.3 261906.9 764187.4 1265040.2 1596955.8 0 1032515.5 2200720.5 791332.3 2132882.2 0 0 233799.4 0 0 0 0 0 461720.8 327837.3 1153985 1730088.2 0 906489.9 0 213939.2 0 958029 349427.3 0 1418754 0 1202991.1 309892.2 855107.7 0 258400.5 348170 0 811657.7 1534507.3 0 583517.2 0 0 0 0 0 264312.6 0 1834306.8 277121.5 0 0 0 0 430939.1 1198345.3 1993993.5 0 0 0 231459.3 0 0 340555 1630274.9 947003.4 0 0 1079969.3 1382892.4 1080832.4 1291868.9 1289355.6 270349.3 1219829.3 0 358123 748260.7 0 1302518.9 290877.1 1321594.5 1186012.4 0 664570.4 454158.6 0 808374 269097.4 0 0 689757 0 1253037.7 0 177041.3 0 0 1463096.5 783073.4 1026892.9 0 141131.7 0 1553229.8 0 0 0 0 0 0 0 680230.6 0 0 0 0 709943.6 614969.5 0 705614.7 477751.3 553245 809835.4 0 1066798.8 0 0 2235092.6 0 449692.4 0 683254.6 0 0 0 547318.5 0 0 643455.4 2653906.3 470190.9 0 0 0 0 0 0 0 0 0 0 908944.4 0 0 0 0 0 0 0 0 0 0 2065575.9 620182 0 690732.2 0 0 0 0 477415.4 1088984.8 1293883.6 0 0 0 0 0 0 0 541091.4 0 0 2326196.2 0 0 0 0 369602 0 533265.5 0 0 0 0 440340.8 859924.6 0 0 0 0 0 0 0 0 0 397.3684_295.4 - - - - - 397.3684 295.4 4 397.7251_34.2 2410265.2 0 0 0 990000.4 1228074.5 1194633 752116.7 1410483.1 1302128.7 1971017.8 2105364.4 881840 468865.8 873230.2 1214159.5 2282294.5 2163920.6 1390816.8 314733.4 978644.5 1960769 218360 2314165.6 1223724.5 0 0 0 2020306.7 3399288.6 2424440.6 514257.5 583658.6 854568.7 1177583.8 461237.5 518773.7 2828701 760605 771675 1083498.4 1408427.4 302175.6 1911755 1054490.6 1567483.1 2137186.6 1708849.9 0 0 0 0 0 0 805351.5 442100.4 722546.8 760151.4 942170.1 1248864.2 1303989.2 2125719.5 845318.9 1999913.2 1146122 1168476.6 3922056.1 1952944 1158918.6 1052533.2 1436106.8 163424.5 442451.2 1123265.3 0 0 1229140 2632596.3 1233536.3 1699484.8 1008101.9 2246997.3 1887926.2 931558.4 1582531.2 780658.7 978330.9 3597557.4 1398382.4 2097584.7 1785186.4 1906130.3 0 1689917.9 503706.9 871775.9 263792.2 0 0 0 0 0 0 878168.4 1023793.5 2190165.8 1127749 1629660.9 1019074.1 2403592 1276402.8 3545068.4 876596.3 2969562.5 1197466.1 545396.3 1241286.7 1420575.6 461330.5 1169060 1359986.3 1243729.9 614414.9 0 673115.4 629500.6 1677644.8 1563986.3 1087231.9 1132372.6 1861017.1 1416778.8 723664.1 789292.6 1155789.4 945825.4 989918.1 692110.3 919590.2 1324383.1 2099047.6 0 4256601.8 1125237.2 1860610.7 1132700.4 0 0 0 0 0 0 1676256 853203.2 1594177.5 1487047 794807.7 4333149.6 0 1391046.6 0 138989.4 891269.4 937581.6 1083523.5 1446608.2 1378637.3 1109381.4 1917245.2 779432.9 1094094 775581 2193170.3 0 0 1549492.5 1605904.6 2053063.8 1351637.3 1958981.3 921543.7 1453136 580126.2 464443.3 425638.3 207014.3 818339.4 867784.9 2035931.5 1080847.7 0 2218732.5 0 2060228.5 1656236.6 3046979.5 0 0 0 0 0 0 1591192.3 1856339.7 2096839.1 1383556.3 0 1362012.8 1009614.6 1867160.3 3341809.6 1199459.1 1037179.9 1291828.2 938502.6 2533734.7 1080014.4 2752585.3 1149429.2 1894756.7 766115.8 1416894.3 0 0 737687.1 4490486.9 938679.8 605565.1 1182861.5 1135057.7 919897.6 0 563200.1 797255.9 0 447954.7 1851367.7 1173168.5 760148.5 838419.7 1309054.8 1138258.5 895196.5 0 0 0 1187923.3 397.7251_34.2 - - - - - 397.7251 34.2 4 397.8627_140.8 0 73454 68474.9 79443.6 67473.1 129216.6 69952.8 166650 134458.9 251691.3 137430.2 259336 120011.8 70803.5 120618.7 182782.9 205146.1 104563.9 196895.2 228190.6 256197.7 228971.6 304994.4 223913.7 169771.7 61251.9 0 144795.7 270828.4 150608.1 343652.4 305538.3 203184.8 298053 264216.6 158187.1 141841 74671.9 172538.3 180255.8 79565.8 83709.3 139432 111904.7 123724.2 74510.4 153461.7 130375.1 104081.1 46613.5 103608.5 0 0 0 114078.9 220069.2 105331.6 166777.4 99731.7 115865.6 114262.5 0 99137 171710.5 131113.5 42497.7 163351.4 107473.6 228476.4 218233.9 0 189723.8 327470.5 126283.1 0 0 0 116952.4 100973.7 257063 81040.2 64059.9 0 279375.4 89553.6 188328.8 222256.1 120418.1 44777.6 297966.2 218250.9 243186.9 214431.8 115760.4 72192.7 243181.4 134337.4 54432.6 202524 54376.8 60711.9 96446.3 54766.8 192083.5 167097.7 219485.1 188802.1 164923.2 95760.3 136762.9 122938.4 111247.8 131936.2 87599.4 98820.1 196362.2 88258.2 219567.9 177714.9 221622.6 90717.9 121828.5 163727.4 161574.9 287941.1 259122.3 169573.8 91551.4 100088.5 222898.7 171118.7 218105.3 219512.5 157836.5 106291.9 102460.3 107049.9 221988.1 223376.6 86190.5 76662.1 79364.5 259566.9 120424.4 122396.3 75818.5 121033.7 0 0 94422.9 37613.1 231705.2 147792.6 177947.1 0 100742.7 125619.3 212787.1 346985 140011.6 132688.9 113234.5 266518.5 72713.8 243189.5 0 74270.6 271447.8 28532.5 136960.1 24367.4 91253.2 163731 87804.1 199409 146423.3 222011.6 78959.8 214380 152360.3 0 146989.6 142845.7 213967 79802.8 98149.8 195630.5 276587.5 155440.9 149147.3 127350.1 147509.7 82818.6 405746.7 164647.7 176297.4 47191.9 241703.1 128010.6 86635.8 88414.6 94622.9 237009 215154.9 225806.8 136760.9 95438.4 95706.9 76964.3 0 106940.7 0 0 0 0 214980.6 126428.5 185513.4 215539.7 96639.4 185654.2 79915.6 101391.5 133997.2 0 0 0 0 157501.6 99886 102482.4 470337.2 298099.4 137708.3 126815 208191.3 110043.5 0 92927.4 188697.4 308900.5 166624 174701.9 83316.9 114296.8 78094.2 0 397.8627_140.8 - - - - - 397.8627 140.8 4 398.1633_54.3 0 0 0 0 147444.7 429817 304520.7 86146.9 196672 0 130599.2 0 171133.5 209147.8 337951.7 124988.8 0 208009.4 302043.2 0 229120.9 303636.4 286019.6 0 118053.4 0 0 200206.1 222922 220123.1 0 257430 111490.6 0 501078.9 0 360227.2 130294.1 613011.1 299599.8 863243.9 266968.7 381680.2 161452.6 128486.2 647972.1 366442.7 517930.8 111295 0 0 0 0 0 479156.9 223087.8 96043.8 339915.8 211652.9 388647.7 134996.5 337971.9 186521.3 377842 0 375435.6 0 21129 56992.4 0 305126.4 0 216699 590343 0 0 0 254782.8 134331.2 181909.6 0 210310.3 422454.7 417737.7 0 154101.8 148029.4 248712.7 299595.4 0 395868.7 0 240823.2 716442.4 572924.5 0 0 316574.6 0 0 0 0 0 0 0 0 418162 187232.1 127609.3 0 236784.5 320428.1 277501 140133 0 387985.8 198808 308620.9 176742 98426.6 228621.6 401019 0 0 0 0 516572.4 168003.7 0 0 215600.7 472782.2 452728.7 836689.2 362321.9 0 249497.3 0 55279.4 204415.7 173097.6 566152.5 44666.5 397501.1 191685 0 62018.2 0 0 243972.6 0 177546.2 0 0 256723.5 121295.7 181623.4 535254 302947.3 269757.2 317298.9 509927.5 96060.7 240811.9 0 1140448 0 346288.4 99963.6 160977.8 112946.2 146144.2 313843.2 0 198793.2 0 0 148755.3 146275.9 289545.7 0 483689.5 339769 309448.5 0 497737.6 122774.3 233059.8 131273.2 299261.5 420378.3 305108 333241.1 130036.7 275640.6 315560.6 235243.1 273285.2 0 137171.1 457964.9 0 0 191319.4 265229.4 0 139079.6 0 447262.8 0 268729.7 205383.3 167159.9 0 0 171517.6 467830.4 0 192801.2 381769.2 0 0 0 0 227039.9 768232.2 182764.5 0 271736.2 204501.6 0 0 264320.3 221729.7 0 0 0 916955.6 0 0 258148.3 0 166015.5 227565.9 134423.6 172806.8 0 398.1633_54.3 C07592;C16710 Colchicine;N-Formyldemecolcine M-H;M-H Multiple InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYSA-N;NA 398.1633 54.3 3;3 398.1814_50.7 1986897.6 944426.1 1755884.1 1482190 919655 2933937.9 2584201.7 2656098 5147091.9 4217446.9 2939101.6 1091835.9 1258861.5 1687213.3 5156816.4 1737007.4 1372262.2 1912442 3727255 557655.5 1923524.2 2674940.5 2323825.7 3774284.5 1143451.5 1244220.4 1231418.3 2414571.3 2717750.4 3356712 2110522.1 2335864.8 2143556.8 1288597 2889589.8 2286682.1 1272166.6 1495355.4 3526053.3 5315426.1 4230150.7 2311303.8 5571932.4 1727250.8 7564557.1 3790872 3523928.1 4183519.1 1652720.7 1739098.3 1896582.1 484429.1 319146.1 273428.6 2967353.3 3718490.4 3345641.9 3708894.6 2658969 3539226.1 714618.7 3647646.8 2739361.4 3010088 1321543.8 3742455.7 2049403.7 2217840.5 2911721.4 1210737.6 3288549.4 2395396.5 1968304.1 2809698.8 726055.6 976700.6 3045530.7 2534651.5 2402879.6 1296520 4010993.5 3497235.2 5481066.3 5329878.3 2179836 2245455.8 1260996.3 4296289.9 3532242.2 1278181.5 3307550.3 3966234.5 1702587.1 4655153.2 6493157.6 1634449.8 1711278.9 913836.3 1472018.6 1135129.4 713605.9 1117219.2 976512.6 2042681.4 4057020 4964770.3 3379033.7 2414411.4 2249164 2161921.4 3874115.9 3026620.2 2860469.9 3032859.1 3365022.7 2213361.1 4250249.1 2383147.7 6156061.5 2330309.9 2565912.8 1084534.5 3684193.2 1080674.8 6115719.3 333342.1 4685377.1 2229467.5 2282885.7 2993614.1 689703.7 2752054.1 2903465.3 5687573.6 677866.5 2527572.8 3436270.9 0 3160483.9 1405116.1 1910246.3 2331194.2 2127708.8 3805149.6 3541258.4 1086812.7 1504544.4 1393421.7 538267 1627195.7 1793764.9 2382926.4 1921276.9 3888339.4 2477782.1 173638.2 1816069.2 2194537.3 1887988.7 3754549.2 2472473.6 3547278.8 3056179.4 1290381 4247036.8 4620213.6 703624.5 5854414.5 5693051.9 3857495.3 481272.7 1951151.8 2283670.1 1763125.7 2221616.5 3613099.4 884458.9 2940117.9 2020621.8 728553.3 2323460.3 2594510.1 5192801.4 4320148.1 2620706.9 912999.6 4966546.5 3466391.6 2119471.3 773250.4 3568412 1012251.3 3898333.1 1042224.8 4152595 642314.5 2963936 2938665.4 1703581.6 1422319.1 1788265.5 1604828.7 2663319.4 3976244.2 1883540.9 2305745.6 4135250.4 962813.7 3790875.1 1206614.2 3521979.7 2845595.5 2460462.7 1222259.8 2072037.7 2397668.3 3457289.7 3668548.7 1615062.1 2285843.5 2754004.4 2963987.8 1464618.8 1450576.5 3523576.5 2999026.7 3703595.2 1788779.2 8426674.9 2419223 1811121.3 2242051.5 2743710.4 7616317.2 0 1990574.9 1951836.6 5196253.7 1350365.4 1037380.5 1694798.4 1302987.5 3106666.2 1861745.3 1873525.6 1842215.6 2089714.8 398.1814_50.7 - - - - - 398.1814 50.7 4 398.189_61.3 0 0 0 0 0 167647.9 0 0 300390.1 0 175348.1 233408.8 0 181100 0 138669 0 0 0 0 0 0 108255.5 0 0 0 0 0 0 192013.7 0 0 0 0 543249.8 0 170993.9 0 295825.8 0 305529.8 215027.2 0 88728.6 180169.8 0 189490.9 0 0 0 0 0 0 0 0 0 0 88318.8 0 0 0 0 0 0 0 134812.5 345022.9 0 0 0 0 0 0 0 0 0 219911.3 0 0 0 0 0 159703.7 0 0 370750.7 108825.2 0 0 0 186222.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94096.7 0 0 0 0 0 0 0 154879.9 0 0 0 0 0 0 0 137305 228167.7 0 0 401625.4 239672.2 0 111790.3 0 0 0 152397.2 261755.6 0 0 0 350155.8 0 0 0 0 0 0 0 0 0 0 0 0 0 106918.4 0 0 0 0 0 0 0 0 0 0 219243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296310.8 0 0 0 0 0 0 0 0 292537.9 0 123284.9 0 0 0 0 0 0 0 0 0 206603.6 0 171252.3 118137.1 0 0 110002.2 99736.7 0 0 0 285307 0 0 0 0 0 0 0 0 306007.3 0 0 0 217774.9 255671.9 0 0 0 0 0 0 0 0 0 0 0 0 271146 0 0 0 0 398.189_61.3 C15640 LG 100268 M+Cl Unique NA 398.189 61.3 4 398.197_172.6 0 0 0 0 0 0 0 0 0 0 0 0 13054 0 0 1163967.4 0 0 509165 0 0 0 0 0 0 0 0 0 0 0 0 539454.6 0 0 0 0 0 0 0 0 1755664.6 0 0 806986.9 0 0 0 0 0 0 0 0 0 0 0 316360.2 0 0 0 0 184538.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1109575.4 0 0 321295.5 0 0 0 0 1706987.6 0 0 0 0 0 352366.5 0 0 0 0 0 0 0 159355.8 0 0 0 0 0 0 0 1716068.3 0 2464108.5 0 0 0 0 0 0 270524.9 137409.8 0 0 0 0 0 0 0 0 0 0 138534.7 0 0 0 0 0 3679109.8 1217872.3 0 0 146674.5 0 0 606293.5 0 0 0 0 0 0 2050953.5 0 0 683585.4 0 2006978.6 0 0 0 0 0 0 0 0 0 0 0 2096876.8 0 0 0 0 0 1074007.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488647.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1939745.6 0 0 0 0 0 1089540.9 40347.8 0 0 0 0 0 0 0 0 0 0 0 0 0 527885.2 0 1119572.9 0 0 0 0 0 0 0 0 0 0 0 0 37508.1 0 0 0 0 398.197_172.6 C07339 Quinacrine;Mepacrine M-H Unique InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N 398.197 172.6 3 398.2088_47.3 13562870.2 13392431.7 16141747.2 15995365.3 19506930.3 30972770.2 21061403.2 20040323.8 73315560.5 21260537.7 31033623 61011520.5 22910166 50078190.1 32059859.9 22962685.2 25986990.2 25387887.9 28215700.8 13565761.2 17758819.9 35183044.2 19162324.3 36377852.2 14555393.6 17823896.9 17861521.4 21858779 33843645 32186645.5 31256117.7 19669648.8 38032214 15100958 91222960.7 31580952.2 35643223.8 14380754.2 64508413.3 34327883.1 57079781.9 69943792.7 30307539.7 14404758.6 25448708 37981832.2 27531966.8 58680041.8 16782524.1 15940652.3 16879148.3 15422265.1 22877562.2 20935441.6 37816059.5 12331235.1 46922804 44235485.4 17798432.3 21564097.9 26643334 42833479.1 9537510.1 42408082.6 27941106.3 45182795.2 62085706.4 30471779.1 17501625.1 13323455.2 36870027.7 52601659.6 64765025.5 18695787 20882052.2 20244432.8 41725228.6 70070839.1 24875837.8 7428646.9 48012374.9 6784726.8 38680495.1 6699600.2 39306171.7 58898643.1 35188106.6 39379196.3 22713701.5 9913328.2 28472873.1 49894723.9 20215259 20948378.2 8534963.4 28000157.1 12674882.7 21841833.4 19619438 18948565.9 15756834.9 17571539.9 17588326.5 27400222.6 35736516.7 36680457.5 20112210.2 13551654.8 47646580.8 32480833.4 18729349 29867249.8 19911934.7 26192959.2 53794706.4 14257827.4 40511120.7 21991503.9 18441569.6 18044683 13176139.3 24108833 45334766 18238691.4 13479021.9 14623001.9 37214006.2 36502589.8 44499509 31059796.7 34665616.9 89616843.3 67162566.6 39006991.5 29147932.6 80247119.2 19913420.9 10777457.8 19603822.9 49837420.7 38201989.3 15761055.7 11109233.6 53422356.4 44110951.1 14189914.9 19566820.8 19920501.7 15891034.9 12409245.3 11875873.1 12105021.7 28670262.5 33559252.3 43851917.8 19665517 22978732.4 27494838.1 22042996.7 17057056.6 50431334.9 57084198.6 5954655.2 8139782.6 65926782 84279583.8 20345681.5 32050640.5 27647824.3 21908811.4 5628973.5 17125371.4 46305354.6 12471519.3 12669539.7 52848157.3 6542018.7 21342152.2 28395205.3 37718466.4 24457726.2 44620035.7 32912868 48171276.6 52033700.6 30907311.6 43025112 22614367 23830820.3 18867838 53374023.8 25877979 47206366.6 54289338.4 29461337.9 35905356.6 19421831.1 18605679.9 13834778.7 12988233.1 14339688.9 14597766.5 26084019.3 24665685.9 37592843.6 30509696.6 39372018.1 32676244.2 61827942.6 14798047.7 32128907.9 29829497.5 33782805.9 22047976.2 4388116.1 25689307.5 70218430.1 41116971.9 12384719.4 36967788.9 53614532.7 34448782.1 13853336.1 14460680.1 20066505.1 61311959 40829082.9 4695514 23815523.1 43526050.1 39499885.4 48280986.5 19191897.1 18429087.6 22295614.7 24753524.8 28876143.1 88226937.6 22815934.7 35759420.2 27928542 31657643.4 52014791.8 14246490.2 13967804 15067490.7 12502530.2 398.2088_47.3 C20553 Paspalicine M-H2O-H Unique NA 398.2088 47.3 4 398.2265_77.1 728103.6 831007.9 1102777.3 0 482661.3 629379 435422.3 758060.6 263982.6 247561 1170392.7 293995.3 769323.3 482468.2 396996.8 118971.6 254126.6 594120 1131609.3 145094 137896.1 557529.3 471238.2 654831.1 273465.8 1084290.3 1268712.6 932225.7 569464.8 1130619.2 420317.7 801938.9 586221.1 92704.2 923327.3 467462.7 798021 196187.9 266628.1 988382.6 348856.9 292908.4 361472.9 102111.8 183568 593340 177635.5 0 525162.1 722840.3 420075.1 0 598121.2 0 817152.9 1620979.6 712834.4 774054.9 332586.4 698555.2 314780 924041.1 1532540.9 838952.5 385334.9 325950.8 635199.3 244120.9 361307.9 278154.6 844697 0 383390.6 230461.1 945633.8 0 0 380218.8 324646.6 565737.3 0 553385.3 240153.9 449031.7 355875.7 578937.6 379632.2 218915.3 739408 229374.2 996068.5 0 798558.5 236979.6 461943.4 274537.2 249857.4 758177.5 0 249265.9 229403.2 0 925144.2 267235.9 251475.4 0 500220.8 348814.6 0 0 322572.5 1429021.1 378411.9 575493.4 0 496933.8 379036.8 633619.6 331340.9 299706.7 849488 721062 0 826706.8 290227.8 442372.5 799503 334564.1 179674.7 0 372091.5 546835.8 507994.6 1844439.8 378447.8 0 400575.5 0 271258.8 221818 465075.6 547098.3 797224.2 315312.7 533550.9 419377.9 1000896.7 744363.7 580056.4 470686.2 900755 492661 900821.4 0 580341.9 528559 111442.4 1035825.1 739874.5 396324.6 345514.4 440054.8 222989.8 153507.4 0 1101382.1 0 494069.3 188597.8 154392.3 0 582262 293745.4 897935.9 0 630507.8 272022.1 377852.6 368710.2 444576 122910.8 601671.7 438086.6 607179.1 0 670783 0 699637.1 374504.9 673976.6 384853.7 593804.9 1354798.1 0 230005.6 399297.9 1284772.3 1138700.7 217176.4 565013.7 664240.4 324829.1 500651.5 221935.3 986467.9 718807.9 509033.4 9993.7 0 0 489631.1 387932.7 1304925.8 80795.1 385645 420460.6 374367.6 0 416649.7 984498.7 0 428799.7 683858.4 594568 240741.1 911268.1 0 392126.2 603494.6 611380.1 0 0 461852.2 464154.4 0 324769.4 880797.3 0 0 0 423034.8 0 328209.4 592618 566779.1 452645.5 1251910 398.2265_77.1 C10641;C15128 Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol M+Cl;M+Cl Multiple NA;NA 398.2265 77.1 4;4 398.2294_175.1 0 1463148.3 554975.5 467542.3 720260.4 40792 0 0 0 0 1887825.3 191071.5 0 567586.5 162741.2 0 0 29688.3 613523.4 0 0 0 123567.3 595864.6 46682.2 0 0 0 155909.4 2307172.8 0 0 0 0 0 1017718.2 0 0 0 0 0 0 0 0 0 0 0 0 184174.9 247079.9 731611.2 0 0 0 288943.6 151996.9 0 255375.9 151759.2 0 237719.1 0 117381.4 5223503.4 340567.1 90365.3 350534.5 0 114196.7 114412.4 185425.4 0 0 300622.1 195611 0 220964.5 228019.9 93619.1 221490.2 0 252864.8 182172.7 116484.6 0 0 92233.8 0 0 130542.5 0 0 0 0 0 0 402197.2 226643.7 0 190781.8 0 0 0 0 350224.8 0 0 0 0 0 940453.4 0 0 0 0 0 74845.2 0 810722.2 0 0 242362.9 0 580951.1 574558.6 0 0 325688.6 211300.2 0 0 0 1711614.1 0 0 1860168.2 0 96392.9 0 350822.4 156350.7 0 628423.9 607127.7 0 0 245583.9 0 457288.6 555112.6 0 0 552350.4 0 0 118867.3 0 0 0 0 0 0 61147 1801.4 0 0 0 0 0 0 0 0 0 0 0 0 320118.1 0 0 0 171939 436983.8 0 0 0 0 0 0 0 0 0 85642.7 0 0 225925.4 287949.2 496249.7 976811.2 911753.3 808595.9 0 0 216081.6 237999.9 152828.1 0 0 292059.8 0 0 316477.5 0 0 0 0 538645.1 0 0 105272.8 0 0 0 0 0 0 0 0 84350.9 0 0 0 0 0 0 103133.6 0 317312.4 0 0 0 0 0 0 0 0 586070.9 0 398.2294_175.1 C08985;C10641;C15128;C20032 Thalicoside A;Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol;Batrachotoxinin A M-2H;M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA;NA 398.2294 175.1 4;4;4;4 398.2625_223.8 3946580.4 0 682936.7 792359.9 0 356669.7 1120701 1801805.7 360133.7 0 239301.3 792371.2 184481.3 865119.1 773855 130681.6 0 1569720.4 364878.2 1921478.3 440491.5 0 649304.1 789390.3 522711.1 812972.1 842926.9 284129.6 0 0 0 1892655.9 1465655.6 988459.1 2611690.9 2511197.7 583308.1 361931.9 290595.8 0 1171397.6 190725.3 372667 1156943.7 0 873572.5 7912.4 0 709250 1020214.1 0 0 695750.4 682954.9 1589615.2 0 0 0 288472.2 875114.7 178241.6 1931541.3 146914.8 606379.1 399965.7 401021.7 953236.3 100580.3 662868 278662.1 1767551.4 418682 420445 0 1010110.9 0 533906.5 430233.1 1997481.1 1167078 1172012.5 1749005.5 239815.6 526520.2 0 497981.9 0 356372.3 1398399.3 13765 2705559.3 492029.3 460730.3 0 625731.2 2534184.5 2437693.9 707966.5 0 0 0 0 558624.3 0 916631.4 818755.1 0 685280.3 1084339 729686.1 537721.3 460474.4 503842.4 0 0 390520.1 1099858.5 1058992.1 683635.6 0 552993.2 649008 0 565989.1 0 4673009.3 0 0 0 0 789306.3 0 0 0 689615 0 0 0 0 691066.2 0 0 595833.3 0 0 3701203.7 504437.4 532608.4 0 0 416791.3 262185.7 2194972.4 0 372228.6 0 0 0 0 746248.7 0 0 445786 517889 0 360326.1 586104.3 788560.4 2650784.8 0 93011.5 66094.2 0 358945.9 0 0 517763.3 665094.1 0 0 0 0 876174.6 0 625337.6 0 0 0 239026.2 0 0 0 3253582.7 1791353 444314.8 0 926322.2 0 0 0 387551.4 412354.6 0 0 455846.7 0 509129.9 165593.9 0 0 235345.4 1320466.6 0 0 1639388 479528.1 0 0 791727 214377.3 0 369820.2 171380.5 0 0 1777945.9 292307.3 1536386.8 0 2143022 0 0 503893.2 0 0 65324 0 2786714 0 0 0 0 0 205706.1 209233.8 0 2529412.9 398.2625_223.8 - - - - - 398.2625 223.8 4 398.2661_139.9 0 12208.1 0 0 42935 45360.1 0 0 0 0 95234.9 42131 27286.3 30132.9 44642.2 0 40025.8 0 102821.4 32884.3 0 120428.9 0 39797.1 24778.7 0 40983 57047.8 79974.3 0 0 0 40729.1 0 89263.6 44657.7 0 0 0 0 44146.8 0 32476.8 31150.1 0 0 0 0 0 0 0 0 0 0 46884.2 40166.5 0 0 0 0 0 67193.4 0 0 0 0 56734.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61885.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36447.3 0 0 0 0 0 0 0 0 0 0 62401.4 0 0 58123.5 51084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27205.8 0 0 0 0 0 0 0 0 9302.1 21848.6 52438.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80206.8 0 0 0 0 0 0 0 0 87773.4 0 52157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2661_139.9 C14937;C14966 6beta-(Dimethylamino)-3beta5-dihydroxy-5alpha-pregnan-20-one;17beta-Bis(2-hydroxyethyl)aminoandrost-5-en-3beta-ol M+Na-2H;M+Na-2H Multiple NA;NA 398.2661 139.9 4;4 398.2733_187.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290569.3 28260.4 0 0 0 174439.3 3485.6 80125.4 0 362875.8 0 0 0 0 0 0 0 0 124258 0 0 332274.7 0 0 0 0 0 0 664077 314189.7 0 53025.3 0 0 0 0 0 0 0 0 124261.3 0 292540.4 0 69009.9 0 0 0 0 0 152909.8 0 0 216144.4 103873.6 0 0 0 0 0 0 0 0 174698.4 0 0 0 0 0 0 0 0 0 0 412184.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106129.3 0 162610.6 0 0 0 0 0 0 287396.7 0 0 0 0 0 69081.5 0 225813.3 0 0 0 0 0 176972.5 305702.3 0 0 0 0 0 0 0 0 0 592126.8 77620.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116363.6 136186.7 233582.8 0 0 0 0 247640.4 117901.5 0 0 0 0 0 0 163981.4 0 0 0 0 0 314371.6 0 0 0 0 0 0 0 491256.2 0 0 0 0 141022.2 0 0 183772.6 232192.8 131689.8 0 0 0 0 0 0 0 0 0 0 194407.5 0 131803.9 0 0 0 0 0 930795.8 0 84489.5 0 0 0 0 0 0 0 0 140092.9 0 0 116905.2 125741.6 0 0 0 0 0 0 0 0 0 0 0 0 0 129964.4 0 0 0 0 398.2733_187.8 - - - - - 398.2733 187.8 4 398.2909_178.1 0 0 0 0 0 313490.5 73463.6 83307.2 272887.2 0 0 0 80690.2 39344.8 0 0 0 0 130472.9 0 0 312849.8 60099.2 0 59508.4 0 0 95704.8 310088.4 0 0 83613.3 97568.7 0 124820.1 114453.2 245893.4 0 0 0 115699.5 0 0 0 0 205285.1 0 91606.3 0 0 0 0 0 0 114366 366554.6 0 0 0 0 0 0 329051.8 97014.6 0 80126 0 116772.8 100153.9 0 0 0 0 0 0 0 0 0 125781 59681.6 0 72031.4 107253.6 0 0 92744 102552.3 0 74432.3 0 139521.8 0 90953.7 311326.2 0 145962.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83721.1 43524.5 337418.5 0 0 0 0 0 96962.9 0 0 0 0 0 0 0 0 0 0 0 0 0 147067.2 0 0 0 0 0 0 67140.6 127299 0 0 147797.7 0 0 0 0 0 0 0 0 0 0 0 0 86914.4 0 0 0 124258.6 0 0 0 0 0 0 0 0 0 0 39382.6 0 0 94395.5 332841.1 0 0 0 0 173653 0 91007.1 0 0 0 0 0 300167.3 86004.5 0 153610 0 0 110953.2 0 0 0 358008.1 0 0 0 0 0 0 0 0 0 0 0 0 97834.9 0 0 59646.2 0 0 0 132451.7 0 0 0 0 0 132647.4 0 0 0 0 0 0 88896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.2909_178.1 - - - - - 398.2909 178.1 4 398.3275_233.3 1561913.4 3585843.1 2891874.3 2110501.6 2609600.9 1443442.2 0 0 0 0 0 1282953.8 2971503.6 6391127.5 0 0 2087270.9 1657148.7 0 0 0 0 1662046.4 0 0 1230656.5 2495898.9 0 0 0 0 0 0 1388477.6 0 0 0 3718081 1766351.3 0 3750662 0 0 0 0 0 0 3193748.4 0 0 0 0 0 0 0 0 2067087.7 1044221.9 12150072.9 0 0 0 0 1136228.1 0 0 0 0 983849.7 0 0 0 0 0 0 0 1528326.7 0 1395280 1401183.4 6269194.4 1801253.6 2419156.2 852307.3 0 0 0 0 0 0 1740169.4 0 0 1456275.2 0 0 1023219.9 0 0 975584 987285.4 0 0 0 0 0 0 1024206.6 990866.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316895.5 0 0 0 0 0 0 0 0 0 0 1009382 0 0 0 0 0 0 0 0 1233877.3 0 0 12042217.7 11910183.8 0 0 2966912.8 4626165.8 79666.1 92107.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145177.4 0 0 0 0 0 0 0 0 0 0 2194202.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8954980.8 10863289.9 350287.4 0 0 0 0 0 952894.8 0 0 0 0 0 2525497.7 0 0 166877.5 0 0 0 0 0 0 0 0 9464320.8 9526133.2 0 0 0 0 0 0 0 0 356858.6 0 0 0 0 0 0 0 0 0 0 1824306.7 1795094.8 0 0 398.3275_233.3 C02990 L-Palmitoylcarnitine M-H Unique InChIKey=XOMRRQXKHMYMOC-OAQYLSRUSA-N 398.3275 233.3 3 398.3351_294.8 723964.7 0 372036.2 333788.6 0 992465.8 211731 421416.9 785420.7 515996.2 271599 130868.8 163421.6 264192.4 225355 173012.8 599056.5 0 394099.7 263947.1 473944 1255174.1 160912.9 0 203422 386414.8 368852.8 329481.6 1620765.2 180879.4 0 351090.6 859855.5 282270.3 423018 666589.6 131947.4 214625.7 408103.7 98627.6 478207.8 368565.2 361059 251078.9 369294.5 1091109.7 256420.7 353129.7 321698.2 380675.5 217588.9 238905.3 391105.2 439606.9 485274 459258.8 266257 164306.8 656261.4 1244578.5 189591.1 0 523783.4 306310.9 0 831825.5 214621.1 441134 774049.4 230823.4 238310.2 0 345019.1 0 377144.2 451752.9 0 402785.7 1172493.8 229547 546554.9 122488.5 403264.7 28980.8 334797.8 220813.4 498543.5 157051.7 1205385.1 158053.2 215541.5 518578 95623.9 0 240278.1 1070392.3 448379.6 379109.8 345152.5 174926.6 249748.7 300306.3 408780.9 219649.3 460046 0 0 459298.8 492735.6 276109.3 436839.5 513764.4 631950.9 57316.4 462230.8 158133.2 223483.7 320512.4 1433095.8 617672.9 1070467.7 171400.9 338084.5 334929.3 120270.8 399673.3 273837.3 317808.1 282225.5 237472.1 139366 464972.5 851941.1 515443.9 224655.7 284734.9 194032.3 0 520751.3 325380.1 540078.3 298795.4 1613190.8 264961.8 501046.4 301090 414808.6 0 248052.8 186902.7 0 0 287592.4 0 397565.6 199068 173724 182555.5 0 0 270806.2 447523 195475.9 176747.8 731733.6 0 237311 0 0 0 0 1325032.7 977645.7 345677.2 271142.5 257917.6 277440.8 0 224209.6 0 0 0 0 1157709.9 0 0 0 0 0 0 640496.3 0 504799.5 0 0 0 769254.5 0 194502.6 0 350808.2 0 0 407575.9 0 0 277431.5 184227.1 285619.4 0 0 259728.6 733093.2 231983.5 0 205462.7 625435.8 0 231604.9 1678839.2 311000.9 161426.1 0 0 674821.7 0 173055.8 0 219970.8 503528.4 0 716452.1 0 186707.2 0 330783.7 0 0 0 479975.5 272549.5 655797.2 382316 345723 0 241114.9 626395.6 398.3351_294.8 - - - - - 398.3351 294.8 4 398.694_27.1 2782386.5 9091605 6593517.9 8598424.6 2946854.1 7689308.8 3860585.8 2853676.7 3474737.3 4393038.4 4850095 4560331.4 1273985.4 3147967.1 2273155.3 4075346.8 2967685.7 4080017.3 4737268.3 3887993.9 4804050.5 3360334.3 4764089.1 3068746.5 5639669.7 8747648.9 7863144.4 9462151.2 7236602.4 5890253.5 4378996.4 4465078.4 8736458.4 1609102.2 7039410 3366464.7 5474862.4 6624493.1 5994181.1 3697712.9 2963379 4955991.4 4978994.7 518482 1820022.9 3728927.9 3579636.6 2996855.3 9857094.1 7259587.6 5654824.6 7251002.2 5558443.2 3903414.9 4241915.1 5986245.5 6094532.9 7743407.1 2950554.3 4932567.2 5888972 5859942.8 3413242.1 2819914.7 3127942.9 4054693.7 5711079.3 2873910.7 6338467.3 4000508.9 4478963.8 8605733.3 3105382.6 4365731.5 4068217.5 6201318.3 4024362.1 3379117.7 4185921 5403413.4 5465386.9 0 870021.6 3550868 3560727.1 4421386.4 3344806.7 2298370.7 3844623.5 5135884.2 2670601 2853981.9 11474465.4 4251268.3 4516043.4 3055882.4 4756209.8 13840335.8 7410744.4 6590472.7 8290580.9 8635041.8 9356591.7 3800757.5 2625644 3610854.3 3281947.2 4926346.4 4344534.5 4378757.6 4611498.2 3928643.4 4758461.4 4453023 5193035.8 3426157.9 4290288.2 3486601.6 3285898.9 3196066.4 2457025.2 6831792.6 3450036.1 10017465.2 3814885.1 3968780.5 6732139.4 3581463 3207795.6 4147189 3645194.5 4845686.4 4898635.3 4464655.4 3010559 3316393.7 3801738.2 0 4562813.8 3722235.9 3994907.5 3224847 3151864.8 1993510.9 5979562.2 5556041.1 9704087.4 14119227.8 7853938.3 5919570.5 8222841.8 6907456.1 6051744.9 3327671 7213957.6 3272641.9 3965998.3 3478769.3 4876543.9 2662398.2 3989673.3 4494154.7 3773276.6 4085942 5184356.3 5370486.4 4002534.5 3195958.8 4357732.3 3025343.4 3168186.4 3747244 4250803.5 11230965.3 7399552.2 3995336.4 4102324.7 3455197.5 4283967 4730673.4 4368506.9 2909396.5 3273104.6 3356040.2 5047867 4473348.3 3740870.8 4094472.8 3746786.4 4523532 3185885.7 2880879 3736165.8 4847768.8 4304543.2 2918287.3 13879280.4 11988016 9703865.7 8505966.8 9766322.7 7133330 3538459.1 3637132.7 3180450.9 3327905.4 3195058.5 3185331.5 4633933.1 3972343.4 2927872 3500048 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155046.7 0 64564.2 246863.3 176322.8 103290.4 65018.9 139588.3 0 0 0 0 398.8466_33.8 - - - - - 398.8466 33.8 4 398.8677_110.2 1691642.8 934722.5 1412075.1 942312.4 2131025.5 1021602.4 1135953.3 1821448.1 387072.1 1831911.6 728322.8 1185922.5 1160554.3 1928960.4 1285310.4 1457948 944927.8 1286995.3 1289264.8 1041251.8 1014721.5 965871.2 1084227.8 1701711.2 1074641.1 697176.1 950281.1 1438512 2449450.5 548772.9 1406750.5 1040449.7 758026.9 1098680.8 1255724.8 1527134.4 1511438 1490437.1 1676920.1 1817461 1198387.2 1837230.7 2363834.1 1751420.8 1106898.9 1480392.8 1644940.6 2203371.1 478624.2 533696.6 1013878.2 601141.3 716132.3 552445.2 2361957.5 2394032.3 1413278 1633037.2 1256940.6 1686627.7 838050.2 995252.4 1761225.2 2089519.9 1391432.5 1182736.8 1939513.4 1326834.6 1025819.1 909408.4 1172115.2 639509.1 965331.6 579276.4 623442.8 888152.4 495950 1586194.7 1009935.9 1199090.5 1771479.4 2053275.3 1569774 1090033.5 1679341.6 990437.6 1243177.5 2042577.8 1107608.9 1717767.6 1187030.9 1500525.1 1743782.3 974966.1 1762197.3 1636569.6 1927108.1 1054360.7 1208369.4 977822 722013.6 891866.9 749826.8 1343483.4 893133.1 980245.3 1921222.6 1378324.2 1219846.7 1009884.3 1463310.9 2007547.8 725608.4 1697820.5 1800632.7 1879966.8 1398398.6 1387153.7 1714560 1296518 1847127 1580669.8 1551282.8 675842 2188535 1768016 1016014 1325143.2 982855.8 1753786.8 1685315.9 1687414.8 2045830.2 1556802.3 1850278 1836999.2 1498297.9 121618.9 1513817.3 1351569.2 1446423 2041933.6 1042640.7 1125273.3 990038.2 1473047.5 680316.5 822820.3 695170.2 1011117.4 803001.2 637978.4 1014934.9 1790873.9 653043 1823407.6 1008156.7 1178117.7 1694247.5 1925094.8 1556223.3 642709.4 1495904.4 2160604.9 1842148.3 1593658.7 1879800.3 1313065.7 2132017.8 1868008.9 1314218.3 1590488 1765785.7 784020.2 1077446.1 1847301.3 1704056 2152472.7 1596217.5 1331741.4 1727114.9 1389231 1699318.7 1011021.8 1010823.1 785760 1307617.4 755337.9 797396.8 1141165.5 1074089.5 1102742.2 1007221 1140836.5 1035114.9 1950376.6 447026.8 414357.1 850179.4 736730.3 718398.6 633325.6 2057327.8 1116911.8 1632339.4 1486671.9 1151328.7 1401867 1516663.4 1698037.1 1725669.4 1481854.3 835113.1 1416054.1 1868478.4 2036223.8 1860439.7 1852842 1766960.6 1300132.8 1836888.6 1333612.6 480028.4 735662.1 1923388.6 1377682 1655945.7 1968332.1 1389664.1 1396184.6 778696.9 1286513.8 1853740.8 526600.5 629649.4 1564031 1341271.7 800477.8 1507766.1 1451558.5 1184891.1 1635859.1 1104699.1 382079.1 624467.1 651075.9 1532497.8 398.8677_110.2 C14513;C19072 Tetrachlorvinphos;2-Chloro-1-(245-trichlorophenyl)vinyl dimethyl phosphate;Erbon M+Cl;M+Cl Multiple NA;NA 398.8677 110.2 4;4 398.8745_22.5 7095214.6 9154872 5144818.4 4852530.5 5594231.3 5667146.2 6014125.2 6053970.6 4811326.3 3983039.4 3112019.6 3193826.8 7099744.4 2325604.7 3091290.3 4608224.9 4533351.9 6811567.7 4223972.8 5722920.9 4048941.2 4286280 5389064.7 4271294.9 3146712.5 3958373.7 4405539.7 718234.3 4575778.9 4162005.9 4450995.5 6707434 3327973.7 2180668.2 3163463.9 2535008.9 3719933.2 76018.9 5700395.9 6844557.2 4290327.9 2905356.1 3549060.8 3533414 158794.7 3356637.2 4320860.7 5879838.3 4274801.6 3829405.5 7995221.8 10889071.2 5810037.3 5020546 3887542.9 4280873.4 3874093.4 3808133.9 4562648.1 5402861.9 4895384.7 3232771.4 4472422.2 4304179.3 4399487.3 3476085.7 4454332.4 3047434.8 4537413 5670123.5 3755328.7 3079209.6 4019873.3 4452693.4 3708992.4 4864080 4560943.5 4730526.7 5698864.7 3425738 6902734.9 5307899.4 5244967.3 4822147.1 449614.4 2885305.1 3054562.7 3732179.9 7509357.6 0 4221398.1 8745547.2 4135591 3184369.4 3520936.2 3393034 2888906.5 3639232.6 4009181.1 8519267.5 8452936 3557079.7 3894822.7 2064612.1 4466152.3 4972992.7 5261113.1 6340343.3 4248544.2 3670307 4183841.7 4175997.7 4414793.9 3949576.4 3832545.4 3664819.2 4060913.5 2527723.2 5159009.3 4168941 3921765.6 3683079.4 4036051.2 3835464.8 4205212.9 6502074.8 4345453.5 4989077 3539162.8 3285554.5 3055334.2 3461679.4 3827367.3 4698465.7 4507407.1 3175146.9 2636231.5 1469768.9 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4694860.4 4678006.2 3287984 6079004.7 2620610.1 3107924.4 7562214.2 7021623.9 398.8745_22.5 C17084 66-Dibromoindigotin;66-Dibromoindigo;Tyrian purple M-H2O-H Unique NA 398.8745 22.5 4 398.9308_75.2 0 4241.9 0 0 0 60493.9 102524.8 2850.5 14145.4 0 68933.7 2979.6 30213.6 71813.1 245993.9 266815.6 94147 0 0 517122.4 2067.6 273448.8 112068.4 17772.3 28844.4 0 0 4143.1 48665.5 3159 43372.2 8681.7 0 4206.9 63328.4 5967.8 16288.2 2499.2 161778.2 0 0 97354.8 249406.8 8950.6 0 116264 123237.6 132451.1 0 0 0 0 160555.6 0 0 186705.6 0 196742.5 174567.4 0 115701.2 31172.5 0 210565.3 73373.3 155397 0 214331.3 182197.2 147222.1 0 1928.1 62836.7 255370.4 0 0 121732.5 0 0 35777.4 63666.5 79161.1 50443.4 51606.1 313538.5 0 237408.6 53714.3 0 86584.6 12285.7 14026 0 97465.3 75141.8 29012.8 94920.9 0 0 0 15865.3 0 0 46583.5 0 0 38193.7 0 3573.1 0 43399.5 145732.7 0 158542.3 142779.7 112783.6 0 0 70755.9 416962.4 2746.8 192769.5 0 0 41161.7 67111.8 0 18354.1 100774.8 103894.4 31500 0 140814.2 42409.6 121703.2 0 0 382647.8 24165.4 153159.8 36418.5 0 7050.8 0 0 56687.4 0 0 0 0 0 0 30116.8 34461.4 166103.5 0 139629.5 50770.5 0 79156.7 117644.6 44341.5 32643.4 76913.8 60856.2 77184.7 41703.9 96290 65133.2 49597.9 0 0 29843.8 0 0 69276.6 35643 118711.4 40901.7 38243.8 32261.7 32170.8 31005.7 0 29291.4 33275.4 0 0 90598.5 649110 73176.2 33447.4 0 0 0 0 147909.2 0 0 0 0 97504.8 50006.6 6156.6 3671.4 43306.1 11879.7 62135.4 59298.6 118730.7 153278.1 158750.6 193499.3 18275.6 102690.5 88975.5 43114 16781.6 657148.5 12598.5 0 0 0 90506.7 98382.9 98181 37635.8 0 22749.5 40150.6 6329.5 40225.7 0 176983.1 255660.6 60220.9 0 36475 50271.8 7030.7 119793.3 43638.7 39532 20551 79453.1 0 72717.7 398.9308_75.2 - - - - - 398.9308 75.2 4 398.9367_79.5 14250340.8 4149585.6 9722540.8 9500215.6 12227333.5 2440282 3450780.7 6010525.6 11373681.6 22483189.3 3931862.5 4342399.4 17007497.5 2592240.2 2792082.8 4051737 2294779.5 15708242.9 5744673.9 3192883.9 6076845.1 2460665.9 3105401 3651253.7 1583878 9901895 9627277.5 4290345.3 2399166.5 3901183.4 2618253.7 6701717.2 6194491.3 5832816.6 6056781.2 5420033.6 3740473.7 1488356.5 2998457.6 25306621.5 9073211.2 4757641.5 2429568.3 3060804.6 24791007.2 3258362.6 4901817 2793917.1 8264272 8142902 5300983.1 5218279.1 8945578.6 8991279.9 3792154.4 4568364.3 6410012.3 6180273.6 3844628.8 12179465.2 6996904.6 30891673.4 4280371.7 3893000.2 7920755 4998149.4 1979913.8 3811747.1 3813503.1 2127292 27626957.3 12688939.4 3139004.8 2694576.7 9714086.8 9347121 10300229.9 3274178.3 3345266.8 1749492.8 12372362.9 1733970.6 5637833.4 2785064.7 3705754.1 1933128.3 3454942.1 5506605.8 14257672.5 1990823.5 5280420.3 12490545 4333362 2678105.9 2847937.9 3562037.5 7047432.9 8253593.5 8757307.6 5655424.4 4257243.8 9423291 9624686.9 9922948.1 21541294 22097921.4 4990800.2 8554240.8 3134644.7 12294082.9 4908410.1 916373.6 5842598.1 2812982.1 5020436.2 562975.9 14366292 0 10235512.6 6095445.5 6196508.6 0 6998469.7 9225758.3 13959002.7 1111054.8 3005124.8 5258734.5 3250227.2 11631800.9 0 15170566.4 5444358.4 2195717.3 0 13425542.9 4724139.7 6708790 6513174 4085231.3 11128304.6 1210465.3 5791929.7 3674472.5 13287185.2 846598.2 9294753.5 9256854.8 3224686.7 4581875.9 5755901 7450321.9 2926561.3 1577311.2 6962635.3 10444577.3 0 8423844.6 6290589 2200760.2 2706820.6 1848913.2 3075149.2 16988041.2 4522343.5 13786945.6 3555369.8 6586323.6 1926782.1 0 15014789.2 7679871.8 2497615.2 6381290.3 7331991.8 20993651.3 3489715.4 2179577 4426356.2 5823657 1968671.3 7292963.2 6422393.1 19717477.9 4485962.4 2577382 25454802.2 9700658.7 3897030.5 10925892.3 1668491.2 2138994.6 5427583.4 5099831.9 19292651.8 5644200.4 9773440.1 6599465.7 4705884.5 4663929.4 7347788 6909653.8 4490522.5 2124020.4 3346013.9 4913980.7 8032410.5 4051289.3 4269209.4 5826306.8 2444964.4 2471830.4 11344578.8 3000162.6 7558884.6 2592771.1 4714458.4 3442761.8 26937328.4 3334414.9 7585002.7 8116799.3 7774258.2 7141411.8 1920665.8 4417424.7 3333673.2 8140538.6 10769401.2 4646158.3 3359145.2 5038615.7 35269416 10918397.7 5346982.3 2548778.3 10750086.5 5604522.3 8463172.2 4039158.4 5945040.5 3527153.5 7324605.9 7216268 6961297.7 4718726.8 11493307 398.9367_79.5 - - - - - 398.9367 79.5 4 398.9509_26.8 3514780.4 605047.4 2351983.9 4857118.2 3064656.1 3730098.4 3256877 4773965.1 3768702.3 2872174.4 2498460 4966646.2 3154555.3 2910872.6 3405673 6734107 4237467.3 3649966.5 2804682.9 3134377.9 4146052 3647746.1 3106775.5 2741422.6 3626216.5 1275358.9 2572627.6 2121069.2 5532295.6 2522311.6 3236570.3 4107032 5936024.3 3805303.2 1645544.9 7764369.8 3113637 4037505.6 3443542.1 3616852.5 3864747 4137671.4 3049901.6 5240962.5 3824954 4505752.9 4202125.2 4851084.9 3638786.1 4188026.6 1063383.3 834436.5 1236473.7 2064981.6 2874024.1 2070292.3 4561248.2 4096455.8 4008508.9 4433546.2 4625694.9 1675689.8 3708664.2 2901927.8 5396434 4114395.2 3752409.5 4569415.9 4413122.8 4785270.9 2562190 3201295.5 3576279.7 4157551 1584121.9 1839779.1 5090950.5 4746116.9 4641841.2 6814682.5 3698205.4 4591618.9 5445617.5 4523473.5 4124194.1 5050480.4 3792254.8 4133114 4384620.4 3710441.6 3110820.7 2670787.3 2721078.9 4548835.8 4734866.9 4629223.7 4316198.6 2299117.7 2023983.6 579473.8 1730168.9 2868375.4 2076054.9 4546768.9 5542625.4 4575348.6 3957647 4201754.7 5543443.3 3588636.4 3954532.2 3091257.3 3506294.5 3228555.8 3995042.1 5208559.5 3997974.9 4377612.1 3285040.5 3685668.5 3995773.7 5018609.1 3267282 1811870.6 3858015.9 3100529.2 2454780.4 4017984.8 3628453.6 4274468.9 3436903.2 3531202.3 8895584.5 3367960.5 3608152.9 2566342.3 3716295 1375811.6 4381942.2 3796161 3353256.2 3443466.3 3518022.8 7549375.3 3528633.4 3370787.1 2830357.7 3257615.7 1505056.2 734405.6 1566999.4 2483561.6 3859711.6 6006826.3 854540.8 3007280.3 4846106.3 3817780.3 3420520 7165897.8 3562690.4 3599028.8 3425666.6 3335921.2 2021192.7 1677548.6 3903249 4077387 4402883.8 4444254.4 4697325.5 4665689.6 4160200.8 2037528.3 4096648.5 2664195.9 2635137 3646236.5 3906627.4 4250806.7 2614217.1 3679768.3 4004011.2 3688708.8 4209291.3 4494098.7 3923690.7 2731310.2 4184080.6 3736467.4 4436396.3 5845572.7 4302584.1 3946799.4 5126045.4 3438655.2 0 2887588.2 1837810.5 1627601.2 1798679.9 2020939.2 4575022.5 2433814.9 4200162.5 2681631.9 3101526.1 4871857.4 4841973.1 3773493.8 4693700.3 4441848.9 4378023.9 4341717.7 5992323.6 4367962.3 4836870.1 3145274.5 5517863.8 4447065.7 3935071.6 4815919.3 1373429.9 845987.1 3284293.5 3738823.9 2909814.3 4417704.7 3563202.6 5708841.7 4744811.6 2723790.4 3901331.8 4123558.6 127272.2 4837105.4 4009808.9 3583642.5 3662167.3 4057080.9 4264217 4234186.1 4007493.7 2119638.4 1678183.8 1852049.5 4373555.7 398.9509_26.8 - - - - - 398.9509 26.8 4 399.1034_54 0 0 0 0 0 0 174176.7 127637.1 262267 0 104373.4 208600.1 0 0 0 186740.5 133893.4 0 0 0 145372 245819.8 92105.7 216859.4 93090.6 0 0 0 286830.3 0 298309.7 0 447315.1 137076.7 0 0 203412.2 76575.4 85306.3 0 266175.2 204181.7 0 145432.9 479506.5 556034.7 149952.9 280784.1 98091.6 0 0 0 117147.6 0 0 0 113230.1 129466.6 0 301341.2 117015.8 156878.7 0 0 131313.1 385162.8 388988.9 217019.8 0 0 0 143841.8 136400.1 0 0 0 190204.5 163016.8 0 0 686119.7 0 177504.5 48607.1 147979.8 352846.2 154639.9 115398.5 233703 127645.5 310662 271447.2 230618.4 0 0 254601.1 0 0 0 0 0 0 0 95730.4 0 102171.4 554855.6 102402 0 121577.9 118110.9 0 124162.4 0 389236.2 0 0 0 138534.5 281164.1 0 270049.5 0 0 183461.8 0 136510.2 122948.5 186752.6 111416.7 0 0 263866.9 0 0 0 424233.9 0 165004.3 145149.8 386299.9 0 0 173027.8 285630.6 0 0 0 0 0 99754 0 0 120733.7 583313.2 0 0 306956.5 0 130114.2 0 264786.5 122749 433878.3 0 0 289238.5 0 0 149661.6 320390.2 251394.4 0 0 51993.2 0 175450.7 0 0 0 0 0 226020.1 0 232706.7 0 0 185550.3 0 23298.2 189494 0 183654.1 258155.1 92984 0 195922 174083.4 0 75814.1 0 0 0 147438.4 0 0 184853.7 136828.8 96767.9 322242.4 369668.8 536692.7 382190.6 0 318994 0 0 0 89165.3 114230.4 128343.3 252530 0 86733.3 147231.6 0 200359.5 382510 0 0 0 0 66551.7 0 0 0 367587 0 352659 67767.9 286073.7 0 132021.7 0 0 0 0 399.1034_54 C03725 S-Acetylphosphopantetheine M-H Unique NA 399.1034 54 3 399.1296_236.4 0 0 0 0 0 0 0 1033871.8 0 0 0 341318.9 0 445013.6 0 0 0 0 0 0 1031328.2 0 519187.5 190014 0 0 0 0 0 0 0 0 406821.1 506275.1 1368005.1 0 0 145296.7 160777.8 0 616562.7 199347.3 0 0 0 490226.8 0 57050.9 0 0 0 0 0 0 647772.4 0 0 0 444318.5 0 0 0 0 343025 0 0 359282.9 0 336635 0 0 0 468981.6 0 0 0 248871 296584.6 0 593411.7 442103 713687.5 0 0 0 0 0 343396.9 0 0 0 0 0 0 490486.6 1001948.3 0 0 0 0 0 0 0 0 1062677.9 964684.2 0 251939.5 0 402207.2 0 0 0 0 0 0 372399.8 0 352048.9 0 296822 0 0 0 0 2563807.6 0 0 0 357829.4 444837.4 0 0 0 389910.4 0 0 0 0 302116.8 0 0 226082.4 0 0 0 0 0 0 0 0 0 0 852035.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133145.6 0 0 0 0 0 164444.7 0 0 0 0 128544 0 1808639.4 0 58121.9 861400.5 0 0 0 0 560309.9 203610.8 0 0 0 0 0 0 0 0 0 0 0 0 230314.9 0 0 0 0 299333.1 0 0 567791.3 0 0 0 0 0 0 168309.4 0 0 0 538035.6 266534.2 149825.2 0 1448348 0 984784.2 0 0 0 0 0 487898.3 200057 0 0 0 1634184.6 0 0 0 338837.9 399.1296_236.4 C01007 Reduced riboflavin M+Na-2H Unique InChIKey=ATANIONNQLTUND-CKYFFXLPSA-N 399.1296 236.4 4 399.1618_185.9 0 0 396481.4 416075.8 645836.1 346747.5 268128.5 220201.2 266432.9 314052.4 362828.7 296716.6 327098.7 304556.1 171818.9 305223.1 260256.7 224686.7 210565.7 0 340396.9 329072.1 335556.1 343106.3 293167.2 491657.8 269778.4 143088.4 284450.4 281346.4 321721.1 0 281674.6 285582.9 543895.6 0 300131.7 297429 297351.3 371353.8 299349.5 305157.9 376428.1 675213.2 650078.8 245254.8 461986.7 524335 334888.6 0 654752.7 319458.4 524884.1 621123.2 292750.4 339155.6 170956.5 171965.4 269185.1 485087.2 312013.5 476301.8 226251.8 378661 399986.2 435646.2 237142.3 38716 191497.6 264568.5 0 0 388977.4 347631.5 531135.2 469209.7 260546 40547.2 0 393602.2 391151.2 362309.2 199649.7 0 363895.8 260573.1 358555.8 416282.5 414829.8 315496.4 0 336846.2 148727.2 419356.8 378960.9 392845.8 0 482359.7 458267.2 337802.5 223811 239929.7 264899.7 120270.2 127077.3 308893.6 419515.8 362488.2 291295.4 254507.2 321145 318477.8 280396.6 342063.2 302961.1 237559.3 0 337335.7 359135.8 348697.4 404070.8 0 328790.4 594119.3 404384.5 0 666041.1 353991.6 236859 337923.7 583318.2 295138 421572.7 330129.8 413967 180941.1 308092.4 0 248426.4 616726.5 496196.3 379526.1 329931.7 495295 353329.4 0 245727.3 161797.9 0 223682.4 223422.2 424624.2 0 169512.7 782635.4 0 337773.6 421911 299125.5 414848.1 414055.8 339767.2 385023.4 420022.1 354497.2 727523.7 462866.4 451556 0 249014.4 429018.1 218321.3 400416.2 256408.7 212129.1 325809.6 320689.6 206480.2 201548.5 374487.3 349277.7 449120.4 304769.6 154939.1 348159.2 193521.4 417520.5 367751.6 245588 335686.9 393923.7 295175.6 354211.4 0 254755.5 0 325052.3 367526.1 229580.5 319151.6 593514 423858.2 201961.2 352065.8 0 417620.6 363221.9 0 353731.5 332322.6 284709.8 444742.8 292892.1 376176.2 227296.8 0 418904.5 337425.2 192781 312952.3 401919.4 540217.5 326432.5 238895.5 357532.9 0 256399.4 0 382570.2 116349.8 251549.7 0 287300.7 340394.4 0 270974 162630.5 481142.9 0 0 200967.7 408495.1 348252 293949.3 766800.5 295207.3 0 399.1618_185.9 C06095;C09155;C09178;C09414;C09535;C11859;C14484;C14618;C15361;C17642 Gibberellin A44 diacid;Gibberellin A44 open lactone;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin A37 open lactone;9-Fluoroprednisolone;Isoflupredone;6alpha-Fluoroprednisolone;Fluprednisolone;6alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione;Descinolone;9-Fluoro-11beta16alpha17-trihydroxypregna-14-diene-320-dione;Cinncassiol C2 M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;NA;NA;NA;InChIKey=QYXZQZMPZUEEML-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GUZTTZMSRBAQKX-UHFFFAOYNA-N 399.1618 185.9 4;4;4;4;4;4;4;4;4;4 399.1749_50.6 5936981.3 1563491.5 2171002.3 2249258 1403457 4241349.5 3788922.5 3685936.6 6803868.6 5881763.3 4004695.4 1752753.2 1793284.6 2302360.8 6970457.4 2563826.6 1981078.6 2845906.8 5492371.7 857013.9 2790687 3750015.4 3293420.8 4914077.4 1652855.5 1873353.1 2041657.4 3565280 3797502.6 4743706.6 2965043.2 3359838.2 2868354.5 2313491.7 4365189.5 3264109.2 2004405.3 2090750 5077270.1 7525616.6 5751024.1 3110333.8 7948869.7 2452324.6 10408591.5 5644791.1 4864495.8 5492248 2680201.5 2779273.5 2321297.6 953641.1 807852.3 0 3947989.3 5032186.9 4439180.5 5167619.7 3643961.5 4837352.3 1105604.4 5399269.4 3724604.6 2441180.6 1959837.9 5336219.3 1982794.4 3082216 3921003.2 1038821.6 4957533.6 3341303 2639156.8 4415648.3 1300856.8 1273776.1 4068856.4 3466143.7 3829257.2 2472249.2 5164071.4 5548013 7825930.2 7745644.7 2849923.7 3325964.2 1868863 6054731.1 5028370.4 1769144.7 4257037 5442218.3 2353841.2 6393430.9 9263338.6 3746918 3909963 1679516.9 1960156.5 1619544.1 1097029.9 1721922.5 1583491 2864988.8 3511695.5 7523316.9 4948968.8 3406838.8 3057936.8 3255444.2 5851599.5 4371374.6 4337861.3 4332478 4721767.1 3355735.4 4019014.1 1942515 9320590.4 3394028.8 3900287.2 858665 5271563.8 4085231.2 8632799.6 1139027.3 6518054.7 3318339 3355778.9 4207480 1142531.9 3764857.6 4182522.4 7721905.6 1848618.4 2532753.8 4638496.8 0 4713267.6 1997591.5 2876896 3361654.2 3227155.8 5479250.1 4746816.6 0 1991664.7 2303982.3 1271635 2488034.8 2760390.7 3542849.5 4718459.7 5482026.1 3641014 764025.2 2699981.1 3381172.8 2897803.8 5374701.9 3401274 4864795 4318778.3 2151082.1 5818812.4 234702.3 1142015.7 8342198.3 8390507.1 5323930.4 927187 3159226.1 3803068.3 3064352.8 3451841.1 4859578 1437581 4397642.5 3122628.7 1457232.6 3486809.1 3792935.6 7253376.7 6093490.3 3931648.6 1639357.1 7021840.3 4665966.6 3097021.6 1532904.7 4893282.9 1255378.9 5922738.5 1863923.3 5934075.9 1217843.3 4566944 4335347 2496083.6 2189089.4 2559287.7 2424108.4 3838060.5 5409297.2 2692715.9 3186239.7 5727045.1 1573541.9 5182293 2101357 5003611.8 4132757 3295096.3 1801788.1 3036689.3 3541228.8 4828914.7 5266578.5 2417678.8 2562223.1 3921167.1 4266864.1 2150166.4 2411372.7 5071868.1 4437805.2 5305693.8 2720530 11791710.1 3596543.7 2639884.1 3108181.6 3877786.7 10652848.5 0 2813612.8 2789911.4 7330185.4 2586753.7 1561763 2542730.9 1960812 4526158.8 2935703.9 2789822.1 2827808.2 3153884.9 399.1749_50.6 C16362 368-Trimethylallantoin 2M-H Unique NA 399.1749 50.6 4 399.1839_50.5 0 0 0 0 0 0 0 0 766554.8 487586.2 281902.1 12343 0 0 474918.7 0 0 0 0 0 0 493174.3 232377.5 475523.1 0 0 0 0 805541.3 575401.3 286837.3 0 0 0 0 0 0 96063.3 694317.9 629008.7 397675.4 65756.8 0 0 899572.8 1010288 350509.8 551996.8 0 0 0 0 0 0 63086 520484.4 234177.4 413418.5 0 725501.4 0 0 105395.2 0 0 0 511293.8 0 0 0 0 0 0 0 0 0 393883.6 0 0 257624.2 915065.5 0 0 0 0 0 0 0 716152.5 0 0 797400.9 0 570294.6 0 326439.4 0 0 0 0 703524.2 0 0 242927.7 0 0 508047.8 353033.8 0 0 0 0 0 0 397954.2 505976.5 0 0 0 243817.5 0 0 0 0 0 0 367870.9 294374.1 0 437606.5 0 0 0 795634.4 0 625631 501795.2 0 259837.7 195814.2 419285.1 636782.2 0 480607.7 789414.7 0 0 0 0 0 258985.2 0 0 289343.1 0 0 270991.8 264385.7 219532.7 0 339330.4 0 272968.8 0 0 3234824.7 0 415743 0 1083270.9 0 0 0 0 242484.8 0 0 0 0 0 0 388417.1 378120.3 0 0 0 328087.6 258384.5 0 0 303168.1 0 0 0 343777.3 0 0 0 0 0 0 0 161441.3 371532.8 0 66188.6 410715.6 0 456603.7 0 433578.4 0 422976.8 0 0 0 0 371773.7 0 0 0 0 0 0 405528.7 0 0 1976386.6 1281446.7 0 0 0 104850 1042494.2 0 0 42625.2 442619.3 0 0 0 0 336166.9 0 0 0 0 399.1839_50.5 C10555;C10621;C14668 Deoxygomisin A;()-gamma-Schizandrin;Gomisin L1 methyl ether;Rubschisandrin;(-)-gamma-Schizandrin;Cortancyl;Prednisone 21-acetate;21-Acetoxy-17alpha-hydroxypregna-14-diene-31120-trione M-H;M-H;M-H Multiple NA;NA;NA 399.1839 50.5 3;3;3 399.1941_69.1 0 0 0 0 212003.7 0 0 0 328866.4 213370.3 218022.1 0 246892.9 0 0 160282.9 213112.3 0 0 0 213889.5 165741.1 86690.5 801717 0 0 0 0 0 116545.3 420504.4 0 525656.9 0 0 2427798.6 452389.6 150837.9 785753.1 997795.4 0 220156.8 0 0 511979 0 168826.9 541561.7 0 0 0 0 0 0 265631.4 0 200486.2 231928.6 97991.7 469931.7 0 257241 0 376822.2 0 850816.4 1347141 406641.8 0 902179.8 0 0 29321.5 0 0 0 245229.4 0 0 155861.1 33099.2 0 591756.5 0 0 0 0 2744301 319061.5 0 216386.4 94601.7 43507.6 402027.7 0 176213 0 0 0 0 0 0 0 240220 1988667.7 3394122.5 275900.8 235481.2 307432.4 265392 0 302595.3 270870.7 210479.6 382174.1 192477 371013.8 1182841.2 0 178265.3 0 0 1510454.3 0 345503.5 0 389952.5 340386.5 382489.3 296660.8 247600.4 212128.7 267557.9 479779.5 195234.2 202562.3 345580.5 0 307208.2 279991.1 288131.3 207787.3 0 553162.5 330600.6 0 0 0 0 0 0 0 0 211226 671427.9 0 266441.2 1147675.8 780784 0 334637.2 577958.5 0 0 723578.3 0 0 0 0 268684.4 0 250600.5 215267.1 0 0 886944.4 0 0 0 0 0 273257 9942.8 450101.3 674320.4 225939.6 468289.9 683152.7 0 0 652395.6 251122 825090.5 571265.9 320259.5 0 0 0 0 0 0 0 287871.7 0 278637.4 180947.4 649290 0 456366.9 39621.8 1460946.6 794205.6 0 0 0 0 0 487509.1 0 2021167.9 178758.2 0 0 0 0 0 876586.2 0 1058229.7 0 137588.1 0 3741 1112244.5 0 0 0 1021007.2 780896.7 0 0 138533.4 194330.4 0 0 0 0 399.1941_69.1 C04318 11-O-Demethyl-17-O-deacetylvindoline M-H Unique NA 399.1941 69.1 3 399.2013_47.9 5285818.1 2165377.1 2426681.1 2589115.7 3521077.7 5398820.7 3863180.3 3529817.2 13267797.5 3814772.7 6636854.5 10846579.8 3973588.1 9012982.8 5656990.4 4065527.8 4511576.8 4114430.9 5117360.1 2584806.5 3111751.9 6181509.7 3393766.4 6549862.3 2439394.3 2845313 2663726.8 3914837.9 5981175.9 6581174.6 5436458.2 3365777.7 6725259.7 2753831.8 16493687.5 5894678.9 6111038.6 2374219.9 11254505.1 5694535.1 10652929.5 12382107 4865200.7 2868184.8 4609821.7 6801561.6 4496116.2 10007333 2715727.1 2547468.5 2774264.2 2661996 2791830.6 5276280.9 6443308.6 1996627.7 8070711 7780730 3084186.3 3563674.7 4311668.6 8145262.2 1350199.2 7714643.9 4453700.1 7651662.6 10548629.4 5069853 3346160.5 2763375.8 7011331.7 9036705.3 11408427.5 3128281.3 4264724.7 3749933.8 7548778.2 12894409.2 4289020.1 1046297.8 8949602.9 1172288.1 7343681.5 1246951.2 6899733.5 10556051.6 6147832.9 7093674.2 4259916 2018287.2 5099896.3 8899127.6 3651145.2 3472616.8 1443590.4 5139678.9 2689664.4 3681233.7 3459631.4 3904572.4 2810499 3164220.8 3788681.3 4872168.9 6354854.9 6338717.2 3461591.5 2205712.9 8361577.1 5767195.5 3332413.5 5423691.6 3575111.7 4759080.6 9927746.7 2321023 7068197.6 4238222.5 3586724.3 3103620.4 2433330.7 4686387.7 7910253.6 3401068.4 2442039.7 3414249.3 4839089.9 6803701 8128021.8 5521254.2 6018615.6 16406917.9 12082629.7 6764586.8 5652459.8 14534834.9 3411843.6 1884627.5 3468553.1 8701626.2 6724293.7 2703545.4 1872615.9 9573177.7 7830124.9 5272677.4 3777163.3 3893023.6 2996018.4 2240970.6 1993483.5 2094052.1 5804792.3 5754907.7 7650562.1 1762078 4053392.2 4810687.6 3943762.6 3000115.1 8884274.5 9899946 1071764.6 1330293.2 12185048 15291344.5 3706850.7 5921640.3 5057467.9 4022372.4 887642.8 2827434.8 8439600.9 3627584.9 2001933.7 9751334.5 1301514.8 3877147.9 5230697 6737357.8 4202315.3 7834371.3 5312117.1 8726127.8 8809062.8 5489429.3 7625239.9 3924461.7 4128714.7 3740768.5 9778386.2 4645091.4 8204112 9455455.7 5316608.8 6511581.4 3512584.6 3428659.1 2468868.6 2065185.7 2054811.3 2770366.8 4420859.8 4249146.6 6647684.5 5306564.3 6834744.2 5656300.5 11107388.6 2599266.9 5721125.7 5268986 5668507.9 3679331.2 0 4551710.6 12047967.7 6933421.4 1857970.6 6337709.1 9184104 5822555.2 2044344.1 2356317.4 3220976.5 11111187.8 7269781.5 1088295.8 3899904.6 7728066.5 6786952.4 11199591 3206552.8 3158952.3 3819999.8 4181376.2 4984210.3 15725519.8 3741551.4 6199364.7 4742275.3 5602246.2 8923466.8 2793425.4 2590283.1 2717886.7 2284383.1 399.2013_47.9 C17648 Cinncassiol B M-H Unique NA 399.2013 47.9 2 399.212_45.6 0 904369.3 956330.8 990463.6 1881751.1 3083301.7 1985923.1 2026171.5 8654853.8 2054368.6 3209679.6 6723202.2 2340428.6 5538207.8 3413830.5 1908678.5 2704477.6 2471274.5 2526409.3 857085.1 1660470.4 3797336.1 1856055.7 3750441.7 1305178.8 0 1054364.8 1944335.1 3610323.5 3351015.5 3208952 1808010.8 4125260.3 1358276.5 10536708.7 3214542.7 3849676 1224298.4 7049771.8 3643720.7 6462460.2 7766611.9 3071740.6 934045.4 2644516.4 4197090.6 2503428.8 6265954.7 1247858.7 951323 1006175.2 769396.3 749310.9 0 3851594.8 800648.4 4950022.4 4756369.4 1285080.8 1884570.9 2608291.4 4499600.2 556975.9 4300657.4 2399946.2 4407008.5 5837864.1 2867135.8 1514375.1 825593.1 3869239.8 5312915.9 6940851.8 1125068.1 789475.6 0 4685072.1 8194768.7 1975637.1 313934.7 5206044.3 0 4382377.9 0 4021025 5661855.1 3486556.8 4087316.2 1918318.3 644826.4 2357788.5 5019252.4 1557680.5 1636476.8 288159.3 2234348.1 0 0 0 0 948072.3 1165753.1 0 2683632.8 3254304.1 3608222 1873698.1 1105608.7 5147612.3 3383486.1 1432477 3000913 1776675.7 2713473.9 5612460.5 1294543.5 3789658.1 1973313 1172549.4 1406202.8 924195.7 2254491.9 4765261.4 0 718442.3 0 4225557.3 3848950.7 4632703.1 3187438.6 1950057.4 9998610.9 7487323 4027305.7 0 8864376.7 1786762.8 0 1620344 5426977.4 4315039.1 1322175.5 818104.2 5898497.7 5097039.8 0 1357169.8 1261062.3 906997 723321.4 786278.9 707895 2483059.4 3315102.2 4728949.3 569779.5 2425818.8 2690949.1 2139065.8 1670002.9 5468788.6 6439944.8 0 292604 7646709.6 9173029.2 2043715.2 3249956.2 2262955.1 2117225.6 312412 1565652.7 4969664.9 0 892282 5995169 0 2037732.3 3201875.7 4335981.9 2097858.8 5541624.8 3434826 5466635.4 5235408.1 3127997.5 4698917.3 2000320 2453168.7 0 5842358.2 2787738.1 4551922.8 6137548.9 3179327.1 4108888.2 1592352 1606499.3 722357 597975.7 648551.9 0 2825788.9 2263220 3912162.2 3200724.7 4521522.9 2047993.7 6976243.6 0 3086250.3 2483506.2 3732421.3 1918113.1 0 2441056.5 7351754.9 4614088.1 1037595.5 3799970.4 5836658.6 3628922.2 281195.2 703862.2 1683391.8 7001802.4 4242843.8 0 2324504.9 4346553.7 3999716.7 4311546.1 1552307.4 1736829.5 0 2488836.4 2873803.2 10172878.2 974539.7 1917769.6 2237878.3 2816949.6 5664896 0 746289.9 385930.5 771388.8 399.212_45.6 C07619 Quinestrol M+Cl Unique InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N 399.212 45.6 4 399.221_236.8 29818856.2 32959864.2 30744677.3 27314007.7 13468470.4 16625707.4 8368955.7 10731042 10074331.7 19403412.1 14826958.9 9218852.1 10131202.5 8517867.1 10057663.1 12258291.6 13437254.1 12630619.8 19323968.2 18591398.8 17360956.2 8131431.3 5949889.2 17165421.5 13451824.3 25146621.1 22875054.6 14985861.8 11678663.2 18891320 20122307 15208495.3 17328469.5 14976807.3 16507272.6 15026976.1 31427590.3 14243797.8 10101614.5 21345957 5777657 20233444.3 31051442.3 21193178 22424139.1 18426135.4 25915786.6 12390630.6 37924508.3 36641897.6 42955954.6 31672032.5 29812533.4 29628772.3 16242629.8 9183968.6 16631332.7 17766064.8 10537751 13569418.9 14868229.8 14570442 10009823.1 13823770.6 14612680.2 23595360.5 10229695.3 13089665.2 14190263.3 14881061 13562286.8 15574472.7 11101180.2 20430017.7 37477935 36893039.9 7396180 13209710.3 19357260.4 21492327.4 14253461.8 14724742.6 16328828.8 12089281.6 11209817 12051857.6 14638644.9 13130688.6 16282271.2 12276999.5 14475004.8 13137773.4 16916950.2 14897877.8 16858089 16206877.1 32788821.5 39484317.4 41402019.6 44264804.4 36360906.3 37008514 37312542 9229465.7 22086786.4 11884228.6 18840302.4 19053698.6 15238959.6 21365834.9 9404620.4 11192165.5 19338779.8 9030789 21981010.6 9778353 33859507.2 20923592.4 19970787.1 15461122 5737220.6 28023578.2 13066716.8 35288011.6 20197740.5 20909577.3 16701072 10513733.3 15126281.8 15696156.8 7513068.5 28663480 26930392.2 17347750.4 10377510.8 14519427.8 15165023.3 6495805.5 13390041.9 14139117.7 18098901.3 17666683.4 6368982.6 7272634.3 25151160.5 12298212 33953073 34817496.6 31445537.6 34215245.1 32241295.2 35267129.6 6371372.5 13070182.5 23962390.7 9331445.1 8934234.1 14221238.2 11484182.2 16976254.2 11260484.5 12745725.3 12208596.4 21151873.7 24375896 22221374.4 15758205.7 23760774.3 10739513.3 7099600.8 13526840.5 9630489 9735443 35878376.4 39532767.6 13672668.8 18379407.2 10203108.6 30752856.5 14875967.8 15840373.7 14126499.3 14662992.6 21249648.5 21707640.7 17961789.2 15672653.9 10182726.8 12945106.8 21968823.5 6658979.6 15124717.7 14418214.2 23214016.5 22606485.4 15024386.3 42499147 31291629.6 33285454.1 37390258 32057646.8 35360175.8 19311254.2 17359805.2 9676681.3 12352353.3 16651604.7 12487735.3 16362456.9 13041497.1 8220135.7 12292493.6 21316012.6 8279522.5 15055374.8 10195552.5 43622042.7 14327088.2 15565737.2 14596714.4 24375969.1 16631883.8 33727457.3 33935858.6 18234186 20400213.7 12360942.8 9281810.3 23087281.8 10084734.5 18320218.6 13864520.8 16973969.1 25139881.2 8864974.6 14350205.9 6348396 20240493 17987606 20186897.2 6598455.7 17050040.1 11171793.8 35676762 24111639.9 37255631.8 15691865.6 399.221_236.8 C02202;C20036 Z-Phe-Phe-CHN2;Marinobufagenin;Marinobufagin M-H;M-H Multiple NA;NA 399.221 236.8 2;2 399.2211_51.5 19775926.3 26285907.8 14184577 14558434.6 2677591.1 4162382.6 8970931.9 1948661.6 23066692.2 1682709.8 6484577.2 52665034 6220593.8 29191018 19568512.9 55849451.3 2020796.8 6674890.7 8864234 20153720.4 8903912.3 8740082.3 9780846 7620116.2 22690872 17267860.2 16640383.2 4276174.7 6362584.6 6424349.9 4244406.1 2167881.3 7578144.7 7916918.8 64921667.7 5678611.9 7802002.9 21453571.6 38045071.9 16117335.4 14401432.2 58946615.2 15588462.3 19429603.3 2901660 8449180.6 64200095.2 32779163.2 13380129.8 13366768 36736267.5 29810717.1 17697173.4 16555435.3 10703663.7 8268517 6999795.6 6680869.6 7299561.9 5436647.9 12958487.6 13260748.7 7413824.3 11920918.2 14312306.7 69438082.8 74099525.4 49946830.6 7004301 6136973.8 11006995.1 20795555.4 15244489.8 34310249.5 17298909.4 17663539.3 20282638.9 17656865.4 3893700.7 7374216.9 8421820.4 6715718.6 1846432.7 0 25666749.7 74414696.5 22892803.9 4137025 4892920.5 2257630.7 17337480.2 8446807.2 12546354 32072622.3 49094.5 4897917.5 14276042 16030241.4 15501610.7 32934782.4 19261668.8 13713897.7 13362811.5 10430059 17949263 18045550 7245194.8 7832148.1 10358234.3 10755441.4 7893457.3 7580840.2 9343392.3 7610055.3 25231292.6 7161249.8 12995448.6 7259084.4 8934313.6 18254462.6 10421803.3 7863085.4 17479079.6 12114675.5 27419529.9 11730802.2 9519865.8 15514215.3 20654019.9 11687988.3 115686993.5 23972891.1 26327578.4 8357105.5 102445478 21671369.9 7226437.9 18104096.7 18814492 14676286 10566654.8 7742796.9 9801297.4 18699114.1 12043866.5 11609781.5 14348579.1 14620766 17660303.3 19421917.5 9378411.4 9076393.7 10871260.6 7181003 22158221 91838206.5 7877329.9 3164040.6 2028467.4 13417273.3 18117253.5 25236804 35030708.7 13061288.4 17493735.7 19429279.3 8317601.8 9083954.2 23358157.1 10045423.3 10882267.9 5780749.6 17432039.9 9392592.8 8906633.4 21925217.7 38247512 14687793.5 11718101.8 6350024.8 30141517.2 13253672.8 9936649 20042968.7 14456974 7770154.4 8133604.8 7176302.4 10214015.7 114305598.9 23132594.4 6475406.7 16758064.2 15868938.8 5016456.8 7974947.9 14990991.8 10310368.5 21522367.8 17245560.4 10175184.3 10692921.2 6944943.8 5084687.3 7595338.1 6576773.2 8500932.4 101719747.8 16047358.7 10132744.1 18601088.1 23030430.4 10698762.5 17381781.3 22168084.2 12162997.8 19323558.4 8452665.8 5799620.1 7290744.3 18535593.3 8435700 10383353.2 10185697.3 4425118.8 9741152.5 7227240.5 22488529.6 6831905.5 26094719.4 8206459.3 27481468.4 7002187.7 6329313 37277064 12005121.9 9282301.6 12117223.9 14562578.6 102171703 48139111.9 22911766.2 18346271.5 10230094 6711693.6 18911895.9 14888650.9 399.2211_51.5 C10746;C12062;C15275;C15302 Phyllanthin;Naphthyl dipeptide;21-Acetoxy-11beta17-dihydroxy-6alpha-methylpregn-4-ene-320-dione;17-Hydroxy-6alpha-methylcorticosterone 21-acetate;11beta1721-Trihydroxy-2alpha-methylpregn-4-ene-320-dione 21-acetate;17-Hydroxy-2alpha-methylcorticosterone 21-acetate;2alpha-Methylcortisol acetate M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA 399.2211 51.5 4;4;4;4 399.2515_258.6 0 998928.1 1293026.8 1202165 858112.9 972092 444733.6 1309909.9 760762.3 1160423.4 966424.3 2703460.6 1721011.9 713082.9 1235030.2 2211977.4 1786635.2 1090411.5 773065.1 1171330.5 1915518.8 6016386.7 287728.5 880976.1 932121.1 606570.2 603562.2 365718.3 403315.6 1443638.6 815204.8 557602.1 3583639.9 2264638.5 5318655.3 0 1390020.4 728410.8 309711.8 2169111.1 69470 1682034.7 1787360.7 1532130.2 491004.6 485544.3 854016.3 1209502.9 296171.7 317914 1344904.9 888704.8 2497670.3 0 633221.9 1240485.2 3393605.3 0 788949.1 0 1060323.2 0 518048.2 599437.8 577384.9 1313653.4 468933.9 538735.6 1552642.5 0 0 0 1907686.5 688934.6 0 0 407614.1 519142.5 0 5263738.4 3714212.3 0 657996 0 2353601.2 0 757243.3 605078.7 610961.9 1559786.9 0 0 406131.5 585209.7 0 571396.1 0 0 0 0 284369.3 319996.7 0 753525.8 0 0 770754 798335.8 0 2754148.7 0 489291.3 1137870.6 528502.7 0 2076111.4 5199449.7 1059410.5 0 3583614.5 0 1790330.6 0 0 1340545.2 0 0 1317545.6 726280 831341.4 505055.2 449313.1 1373429.5 1790395.5 0 0 0 0 665923.2 1463987.9 727639.4 0 276799.1 792001.8 739709 0 0 0 1457703.8 557974.8 0 0 0 0 0 1283769.3 1568515.8 1148458.2 245633.6 810734.3 0 865289.4 0 4473474.9 1697693 0 4179989.7 774389.6 0 286233.2 946502.1 247353 1424875.4 0 644277 699731.6 1601981.8 757755.3 2553225.7 660468.3 883717.2 2034873.7 846570 2761280.6 0 1396176.4 1303565.3 94120.6 766881.4 0 347996 1368379.5 261032.1 860556.5 0 748184.7 3474821.7 0 775574.7 0 721609.2 0 0 0 0 868201.5 2013413.8 0 0 1973420.4 599549.1 0 833186.7 587753.2 0 0 1157752 704183.7 946078 733120 2581136.8 690601.2 0 692347.9 1170983.9 0 903331.5 0 0 577240.8 0 0 631903.9 952757 0 0 498889.1 1929669.7 0 5743421.5 0 0 0 0 0 0 0 399.2515_258.6 C09145;C15280 Ophiobolin A;16alpha17-Isopropylidenedioxy-6alpha-methylprogesterone;16alpha17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione cyclic acetal with acetone M-H;M-H Multiple NA;NA 399.2515 258.6 3;3 399.2538_197.6 0 17626.5 4957.1 0 267463.5 211922.6 70561.1 278185.1 335434.1 0 0 222353.9 0 209627.7 115331.6 1008389.4 0 599375 1000992 18513.7 912357.5 127113.1 232452.5 0 230745.2 0 0 0 80946 307760.3 585334 810418.1 255930.2 0 149465.6 0 210246.9 0 0 656326.6 1275083.3 1118792.9 670252.6 76787 0 0 327178.5 0 0 0 0 13095.8 0 0 1160589.5 991125.8 0 0 0 0 756332.9 0 7649.9 0 0 308230.7 0 15879.9 200627.7 0 0 0 0 0 0 0 9259.6 0 0 0 0 0 116217.2 0 0 0 601247.7 8705.3 0 246864.3 0 0 0 31470.7 0 410076.7 0 0 0 0 0 0 0 40263.7 0 0 50612.6 0 510632.2 0 0 0 166985.6 357716.2 0 0 88896.1 78329.4 0 0 0 0 0 0 269782 0 0 0 35482.4 67998.5 0 0 274220.3 517414.9 0 0 0 0 1430563.6 256168.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805161.6 810037.4 862022.4 0 0 0 0 0 465605.6 0 0 0 0 0 369912.7 0 0 0 0 0 854356.4 719375.1 0 333927.1 0 344937.1 0 7584.5 94506.4 0 25910.6 0 540435.5 0 0 0 572253.1 309607.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1087086.2 160583.1 0 0 121720.8 0 357649.5 0 61755.7 142220.3 0 0 330718.3 0 0 0 0 445666.6 683047.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.2538_197.6 C09145;C15280 Ophiobolin A;16alpha17-Isopropylidenedioxy-6alpha-methylprogesterone;16alpha17-Dihydroxy-6alpha-methylpregn-4-ene-320-dione cyclic acetal with acetone M-H;M-H Multiple NA;NA 399.2538 197.6 3;3 399.2702_242.8 0 0 0 0 2174369 0 0 0 0 4237378.3 1456989.2 0 0 0 0 0 0 0 0 0 0 1712533.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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InChIKey=XFRVVPUIAFSTFO-UHFFFAOYSA-N 399.4209 236.5 4 399.8661_135.3 180952 0 0 0 132307 143290.4 210406 165117.8 148912.6 155328.4 321816.5 117966.8 177453.4 226999.7 310512.7 206506.6 156923.9 210606.7 139128.6 186880.1 262023.1 175167.5 161122.9 274459.2 117001.7 18001.5 0 105993.1 213414 214670.8 212153.3 182939.6 155178.6 209139.9 210140.2 116802.4 282878 217747 223264.4 298220.5 131510 132191.1 232103.5 87313.9 200262.2 130867.2 243063.2 149262 0 36920.5 0 0 0 0 241105.8 45253.1 150696.1 188971.6 275695.3 81114.2 265152.4 0 134961.9 198632.5 142829.1 193323.2 81911.4 140114 111902 201885.9 118543.6 225999.1 92418.8 311482 0 0 130579.8 214751.4 212238.7 182266.6 218170 326885.5 248883.8 186143 220381.7 175006.5 241581.7 183751.8 172960.3 222590.5 167512.3 192083 77759.2 181983.4 129730.5 286725.8 181369.1 0 0 0 0 0 0 212408.9 262454.6 160103.9 262021.5 219950 238974.6 209993.4 163182.4 143830.4 340979 42548.7 236239 126172.3 175415.5 117786.1 136159.2 264021.3 147906.8 139596 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453983.7 585474.5 1724720.7 2114260.8 0 74370.9 2138333.8 3466142.7 592777.2 1245627.4 866189.1 716109.9 0 586105.7 1678396.9 0 0 2077094.5 115138.4 712136.2 983555.4 1590516.3 725704.2 1805375.6 1220864 1972978 1872253.9 924729.2 1590890.2 702728.9 852125.6 667180.9 1904611.3 784210.6 1142812.4 1914407 1247902.1 1426444.7 572858.9 0 418524.4 0 0 0 769690.4 717004.8 1465168.8 794144.7 1271155.5 900579.7 2529344.1 762596.1 1099437.2 862170.1 1092500.9 588619.5 0 914098.1 2468518.3 1263249.3 391057.5 1294419.6 1814672.6 1220939.5 0 0 309621.3 2624072.3 1086744.8 0 902147.6 1472350.5 1101302.4 1619548.8 355922.3 401519.7 0 630444.2 865941.8 3538332.9 578865.1 1127116.5 768987.5 1052867.3 1707490.8 492717.2 0 421493 0 400.2045_45.9 C17648 Cinncassiol B M_[-0] Unique NA 400.2045 45.9 2 400.2238_236.4 4689887.6 7410983.9 6205649.2 5329837.6 3161970.6 3776365 1142599 2135031 1566220.5 6878615.6 3327018.5 1693412.8 1855926.2 1587258.2 1819754.8 1765330.7 2526967.2 2187083.6 3138657.4 3845859.6 3229485 1223108.9 937327.8 3747814.9 2526300.5 4703867.4 4167602.2 2964099.3 2607690.8 3774877.4 4306445.7 2755289.7 4622527.4 2987346.6 3238833 3009361.1 6040370.2 2897321.3 2141104.8 4089470.8 922716.4 4613028.2 6002938.3 4848125.3 4449667.3 2634220 5067776.7 2423812.6 7342080.3 7541406.4 8541989.4 6761264.1 6048575.6 6378469.5 3325510.5 1670778 3311288.5 3534796.2 1927475.8 2464233.9 2891663.5 3042311.3 1788117.9 2778385.6 2720592.4 4965087 1663289.2 2782041.1 2435972.8 2953220.6 2736632.5 3630153.7 2287836.5 3896443 7625577.9 7573044.4 1245480.1 2573278.3 3704767.4 4274940.9 2903297 2783189.5 3824522.6 2027681.2 2239597.8 2074959.8 2546852 2466634 3876051.1 2552341.7 2311718.1 2558499.3 3010610.6 3481502.9 3197686.6 2980342.7 6821777 7647832.3 8086548.5 9346332.9 7641780 7933612.4 7469669 1919826.2 4389444 1912099.7 4350238.4 3943863.9 2820678.8 4728237.5 1891102.9 3377767.1 4286356.4 2054014.5 4094635.2 1821444.8 7501417 4190743 4332863.8 2958365.9 1503465.8 5464407.1 2702839 2637457.8 4428745 3425803.5 3137625.1 1988063.3 3013631.8 4281078.6 1395545.9 4087217.5 7078723 3058672.3 1873187 4124099.9 3313962.1 1528750.9 2379187.3 2531485.6 917218.5 4398236.8 1198716.6 2258375.1 3473888.1 1993363.6 7390578.5 7306970.3 7031327.6 7792969.5 4665946.2 8129084.7 1064797.3 3399289.7 4549511.1 2124477 1906834.5 3079379.6 3604187.2 3995982.4 2467710.6 2579987.8 3003651.2 3787284.2 5614007.8 5726642.8 3458859.5 4905609.3 2476625.7 1077347.4 3860876.6 1780384.5 2001313.1 8086623.9 8781965.8 2969462.6 3232583.7 2374026.8 6585351.3 4170432.2 3058085 2933424.5 3627038.4 4165145.5 2369146.6 3480039.5 3654013.5 2005153 1455989.8 4199008.7 1191227.5 2666919.5 3458510.1 3944486.1 4573352.6 3355371.4 5989379.2 0 7233913.8 7224327.5 6574929 7231441.2 2442565 3721890.2 1992042.6 1980313.8 3100032.2 3736691.2 3017486.5 1652200.6 1577663.1 2156172 4295502.7 1698858.9 3192000.1 2194863.3 8440150.8 2952247.9 2871502 2052822.4 4615506.3 3034804.7 4802150.8 7391223.3 3321560.3 3766600.4 2949932.5 2037231.6 4548556.3 1652617.3 3322561.3 2806942.7 3429849.1 5127622.8 0 3047281.8 1279108.2 3758254.8 3656170.7 3593492.7 1338103.3 3121303.9 2668407.1 7525957.9 7674731.8 8431797.7 2640079.8 400.2238_236.4 C02202;C20036 Z-Phe-Phe-CHN2;Marinobufagenin;Marinobufagin M_[-0];M_[-0] Multiple NA;NA 400.2238 236.4 2;2 400.2243_51.8 4623172.6 4493787.3 2025912.1 2773884.2 223476.3 494137.9 2724846.8 335165.7 4246372.7 0 1035458.5 11716650.6 1322454.7 5924202.7 3976673.2 9637176 346310.4 1412331.1 1647097.6 4496449.7 1616391.1 1565737 2278261.8 1475643.6 4693022.9 2502161.2 3622357.4 878619.3 1276062 1078439.3 628766.9 475231.4 1589026.3 1078830.9 16490860.2 1035559.7 1697444.9 4731182.6 8443095.1 3526299.2 2989580.3 12980018.2 3528300.6 4477227.5 93476.2 1412810 14415376.9 7313452.6 2532161.1 2412885.7 7241194.8 5908188.3 2694813.2 3272388 2126488.9 1582956.6 1314482.5 1202856.3 1306536.1 911680.9 2538133.3 2451113.9 1221068.8 2182941.3 2573158.8 15619432.9 16272430.2 11119315.9 960598.7 949511.4 2346386.4 5418185.2 2995300.7 7594565.5 3220004.3 2925376.1 4693713.2 3607565.1 826976 1619545.9 1551889.4 1240520.1 679492.5 0 5599097.1 15766547.4 4873681.1 754395.3 1055003.8 367330.5 3807598.4 1433591.2 2325693.4 7532002.9 0 727783.7 3015107.3 3037980.1 2570034.6 6756851.7 3990316.1 2380789.1 2525673.1 1954763.9 3559901.9 3817205.1 1183543.6 1395965 2945911.5 2378851.2 1478546.6 1184467.7 1643499.5 1268797.4 5482056.2 1268599.7 2453463.7 1232136.9 1744721.2 3923102.7 1893518.2 1321912.9 3679627.7 2495691.8 5946171.2 2269405.8 1996967.2 3190731.3 4223757.8 2296835.1 25618726 4985048.3 5775868.8 1487989.6 22755049.2 4672382.5 1274254.7 4202514.1 3979843.1 3172219.2 1970847.9 1317114.9 1729535.7 3895678.3 2218792.7 2254801.8 2559677.1 2732951 3547978 3524145.5 1552910.3 1535538.4 1770752.2 1390320.8 4894054.8 22856889.7 1890212.2 450490.5 162184.5 2593488.8 3638161.4 4923759.3 7333926.7 2565326.5 3361353.2 4914569.7 2087911.4 1685166 5936973 1988568.5 2124603.5 1118393 3264527 1544959.5 1532010 4359838.4 8296953.8 2749815.3 2323547.1 1535526.3 6377878.2 2504044.7 1788115 4238011.6 2932879.1 1363382.3 1566955.6 1353123.2 1960751.9 23725722.5 4571034.3 1167089 2884524.4 3337368 916743.2 1536103.6 2581964.2 2531415.1 3948414.2 3362834.2 1913209.6 1804399.2 1385128.6 862124.8 1321685.4 1528766.3 1669132.7 22438136.4 3368532.1 2130975.3 4624786.7 5098251.8 2098912.1 3729342.6 5056834.5 2683251.3 4159925 1587692.4 1061269.8 1270964.2 3843236.8 1612548.2 1796446.3 1685150.4 820961.4 1868004.8 1680879.6 4840453 1304849.3 5624156 1552344.9 6076559.2 1297211.9 1212053.3 0 2509214.1 1774255.1 2484043.6 2628964 23107124.2 10350449.3 4938863 3783501.6 1972797.1 1829640.6 3680959.7 3064543.3 400.2243_51.8 C11292 N-Acetylleucyl-leucyl-methioninal M-H Unique NA 400.2243 51.8 2 400.2699_172.2 575840.1 537675.6 446911 468210.1 1009816.6 2083274.1 546671.1 664640.2 1700983.9 1546315.9 798125.8 1051695.7 947407.2 584602.6 716784.1 231636.7 629414.9 1472318.2 2916254.5 695571.3 550904.6 3139391.8 473962.3 721565.4 1118353.9 434853.7 494071.1 2089930.8 3070174.5 1236877.3 883165.7 712639.1 939338.6 422875.3 1742770.6 719123.7 1215506.7 987269.3 582876.2 1604859.8 987102.3 1610002.3 1147454 485166.9 1552237.6 2154839 273179.9 534478.9 433092.4 451513.5 697001.5 634374.7 484927.3 416467.9 2604369.5 2518441.7 761739.8 1016781.5 374007.5 649492.9 1833372.6 1531367.3 2074511 2219009.4 1906149.3 872699.3 855075.3 385726.5 387454.2 939674.9 1293465.2 1368300.6 1064858 637939.5 778154.3 509864.2 663100.3 786617.4 654146.2 747266 581548.6 900474 2749459.2 559420.3 2480390 821434 2610876.6 1399322.6 1368338.9 687832.8 419211.5 211664.3 395932.1 379270.3 618418.2 496382.3 1366226.3 507123 439410.7 645491.6 581999.7 412499 475676.9 989087.4 536014.3 429334.2 755556.5 2199948 564584.9 994814.4 2165312.6 668385.1 3088159.4 576128.7 425704.4 2151426.3 1378739.1 534408.5 2366594 1066514 1356070.1 770882.6 614390.2 480364.9 777064.2 925307.2 1093942.8 620327.2 355020.4 735049 653955.6 2470404.2 1784087 987257.1 804700 2118210.6 539914.6 0 909563.7 483204.1 668695.9 3148269.4 1297591 1012994 795346.4 1048570.9 500905.8 504912.6 520352.8 563121.7 373465.9 337641.2 646361.9 783433.4 1167498.9 604102.3 651361.5 809503.1 614555.7 1474126.5 1530728.7 1633493 226148.3 374465.3 2326011.2 3818322.6 700670.6 1638744.1 981778.5 631946.4 286157.2 738447.2 878169.2 412338.5 341772.3 531955.6 288661.2 1061274 1927481.4 2448003.5 1899797.7 1952619.1 1230586.6 636944.8 806267.4 930596.3 2183926.8 513351.3 1241947.1 706802.7 1111163.8 746956.5 920823.4 906905.2 1932024.9 1907776.9 562830.5 511395.4 573885.5 586496.4 0 426265.3 1376557.4 402626.4 1058733 1423277 875411.2 577637.9 730915.2 1449500 603393.3 482523.7 4371742.2 727024.7 1323376.1 692979.1 1583350.3 921079.5 868140.7 1355414.5 541869 1090993.7 451270.7 419456.6 244968.6 1422469.1 757643.8 1078623.7 740149.7 1228519.7 1091887.6 1625315.5 1244033.6 1046340.9 0 950952.7 2760791.5 1199514.3 2117890.6 841375.8 399791.5 1176548.7 486892.9 423533.6 0 623001.4 816695.8 400.2699_172.2 C19914 Myriocin;Thermozymocidin;ISP-1 M-H Unique NA 400.2699 172.2 3 400.2783_235.9 63123374.3 0 16723092.3 14220830.3 0 8743967.4 21240736.7 25252781.6 8002561.9 916735.3 4472503.2 13375047.5 3746192.1 19272473.7 16391521.6 2375313.9 0 7016475.3 12844551.6 42700172.9 31287549.4 7018898.4 20460787.1 14506024.7 8861512.7 17805853.1 16327828.1 10043898.1 12121019.4 3199235.5 0 31331965.4 25299191.3 40863470.2 38875714.7 25691027.8 19639781.1 14892453.7 7151255.4 11024579.6 23697633.5 11258340.6 18041910.4 26635101.1 0 23991964.5 8289182.8 6540724.9 17653125.5 17605442.4 0 0 19264199.2 19118269.9 35607276.3 0 0 0 17297401.6 4653388.1 11252088.7 29783667.4 2467172.5 18036767.1 13411960.9 22053125.4 16986547.2 2948308.9 16573513.7 7731931.5 30376149.6 24617163 18206393.1 0 20004894.4 20207367.9 13287054.9 17124592.4 38865221.9 29687217.8 22539105.7 36640682.6 12166268.1 13773834.7 0 8301212.1 1561239.1 13304733.6 10970235 4530802.6 20440439.8 16799183.7 4859620.9 0 19928960.9 43539728.5 47088100.4 17614052.6 16728313 0 7893050.1 14222820.4 14078352.7 8126448.7 35581713.2 29912297.5 8891018.9 16517154.5 16471669.4 24589787.3 11306826.8 8487048.1 10841488.1 8477107.3 9717310.2 9611586.4 21650316.1 12453494.6 18047935.7 8418515.1 13418599.1 12362812 8759048.3 14705097.9 10440112.9 93517347.1 10400465.2 7608198.6 8255397.4 19189911 20726904.6 9852378.1 7068111.9 8730431.6 18262818.7 11987035.3 8955505.1 7483000.6 6522145.1 17296604 8372270.6 10350146.4 11619158.5 7349306.1 9422827.6 74213157 13856904.4 13831014.9 7162145.7 2144423.7 14725821.8 20657607.4 36669439.5 10317925.3 12075798.2 4270329.5 0 0 159876.5 20435199.4 5213624.4 11816612.9 12097322.9 11447481.7 11488556 40237670.9 14932028.3 31906989.4 57173183.1 0 9530411.9 18745839.9 8005013.6 17058886.2 21082875.8 10888521.3 14373461.1 21249889.9 24562999 3672183.8 1130170.4 7890623.3 30276850.6 0 34961047.7 572406.2 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0 0 4638205 0 2522207.9 1792152.2 1031127.3 1771265.6 0 0 0 1149302.8 1594224.1 1445304.5 0 0 3078995.5 1010475.6 2419716.2 953289.7 931898.6 878304.3 2149400 0 144436.5 1788948.3 1121122.5 573528 302873.9 883786 2950889.1 0 1001624.1 1473382.1 0 357846.7 5543586.5 0 5681389.1 2359100.9 1274113.5 6914822.2 4077057.2 2165495.8 0 638704.5 1553246.6 1032529.4 1176562.4 1709903.8 596328.8 1797417.3 2853815.3 2034550.2 1158215 1932277.6 1012898.7 1699768.5 0 278524.6 0 0 84799.8 2143796.4 0 217834 2373000.9 0 1058940 1614124.1 0 0 0 822323.9 2572834.1 715186.6 0 3761290.5 3677532 4208288.2 476247.8 419048.8 3477897.1 49253.1 5051219.8 0 2223140.7 0 4064148.4 0 0 225120 0 0 0 0 0 113253.9 1426518.9 0 2213729 1175637.2 2669533.4 993638.9 0 2897912.4 0 0 401.0055_25 - - - - - 401.0055 25 4 401.0401_53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115799.9 0 596318.7 0 0 0 0 354160.4 0 0 216653.2 0 0 0 0 0 0 0 0 0 0 167603.2 0 0 0 0 0 0 0 0 0 0 0 100465.9 83527.7 0 239100.9 48935 1301768.5 216742.8 658115.4 53443.5 0 1377727.2 0 0 0 54047.8 0 0 0 0 0 0 593433.3 0 137849.9 0 263099.2 0 34999.1 0 0 0 0 0 0 0 0 47489.8 0 0 0 0 0 0 0 0 0 0 21712.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229132.7 0 0 0 0 0 0 0 0 0 0 0 641121.3 0 0 0 0 0 0 0 0 0 0 141256.2 0 0 0 0 0 0 0 0 0 0 0 175690.7 0 189683.2 0 0 453698.4 0 0 0 0 1759388.1 101388.4 0 0 115424.8 0 0 0 0 0 0 335055.9 0 1210441.6 0 0 0 79792.4 0 0 0 0 0 0 95533.8 624963.4 145607.5 0 0 0 0 150245.6 131104.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245507.9 338850.9 0 0 0 0 0 0 0 0 344214.9 401.0401_53 C10512;C12258;C12367 Pachyrrhizone;Arnottin II;Tetracenomycin F1 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 401.0401 53 4;4;4 401.0405_162.8 231907.9 78508 27773 20906.1 81015 80438.7 42774.3 74434.2 54242.5 68647.6 0 0 0 0 0 0 0 0 0 0 0 0 37547.4 0 39093.4 62168.3 59503.5 41827.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41068.2 0 0 0 0 0 0 161667.6 129062.3 53759.1 42176.6 0 0 39313 0 0 10552.6 0 0 0 0 0 0 0 0 0 0 0 123698.1 0 0 0 0 0 0 0 0 110492.5 0 0 0 0 0 0 0 0 45019.8 0 58526.8 0 0 0 0 0 0 0 80899.4 85596.9 45988.8 68515.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61037.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92590.8 0 0 70023.1 67127 0 0 26820.5 0 73815.3 72280.1 0 37036.5 0 0 0 0 0 26012.4 0 0 25387.1 0 0 0 0 0 0 0 0 0 0 0 0 31249.8 0 59217.7 0 0 0 0 0 25422.3 0 0 0 0 0 225017.7 200996.7 41412.6 105377.8 59644.2 56687.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27444.6 82265 0 98542.9 401.0405_162.8 C10512;C12258;C12367 Pachyrrhizone;Arnottin II;Tetracenomycin F1 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 401.0405 162.8 4;4;4 401.1151_22.1 6955215.5 2949879.4 6728819.2 6474324.4 15019729.3 6517072.1 8528329.3 6519219.6 5147407.3 4719623.7 8360766.3 8918726.3 11726395.5 5642549.5 8929574.4 8078805.5 6090443.8 4515992.8 5122781.2 5839586.6 5543026.9 8586809 11170662.6 9644813.8 5540136.9 4948950.2 4201719.3 10609139.6 5903723.3 6148790.2 5823845.9 6536070.1 4592782.4 8847885.3 3219123.1 6678940.5 3978152 7210072.4 8050912.7 5563567.1 5151751.7 3503677.1 4936386 11062878.9 11830407.3 7611594.9 8386869.4 10888961.7 5557027.1 5068905.4 4728674.4 2390261 5471516.8 2752041.2 6732148.7 6969329.5 9232175.4 6158367.8 12174011.4 9661703.5 6101671.2 9975795.2 8628583.6 10345360.2 8007695.3 8619724.3 6848664.7 8472277.2 8407139.9 6571615.1 3580603 5371825 3401829.8 7460426.2 3253984.4 3394960.4 9576694.9 7267987.3 7333510.4 6792094 4113714 12248638.2 7086733.8 10381575.7 11290844 7405771.8 6824377.8 9549267.6 5560971.1 7657389.4 11569215.7 6577338.1 6033222.4 7492687.1 6523059.4 9238954.2 6005948.9 5001400.8 1519557.8 3511935.4 6370559.2 5085336.4 5114807.5 5035158.8 6012935.7 6985558.5 7439747.1 4927364.9 8035034.3 4672721.6 6817187.2 9263814.9 5892265.5 10377156.6 7193674.2 7417990.2 6105925.1 10180759.7 7694546.2 4500510.1 8490402.7 6782226.6 4899465.2 5026139.1 6649967.3 2476026.7 7054980.7 9593295.1 9734140.2 8713105 3115886.5 5002116.1 6283830 5798363.3 5713673.8 3422898.5 8714825.5 10654941 7761410 13205640.5 12605801.8 5128928.5 8219305.5 8719896.7 8370646.2 12094263.6 7859342.5 9342705.4 3624825.2 2914582 6642598.1 3364666.7 7611752.5 4331265.7 15132963 2602489.5 6293761.3 9307531.8 7438356.2 7336671.2 7153603.3 5069773.9 9302629.1 8097869.9 3543075.6 7888158.6 6780169.1 6852480.7 5201138.7 12077765.9 11544967.6 7603988.2 8890098.1 6263060.7 3749704.8 9614185.6 7295117.6 10073440.6 6306607.7 8139137.2 7358041.7 2324979.3 7879244.5 7830819.4 9282582.3 5268821.1 6372712.1 5812948.1 8217964.1 5491414.5 6585188 9915817.6 7768975.9 3630164.5 7506669.3 6988584.7 6833470.8 8005637.5 2160039 2865534.8 4993549.9 4571005.3 5637733.3 8450207 8945401.3 7823929.4 11264298.8 9033058 9769381.5 5411257.9 9104576.3 6788430.4 5671725.4 8736705.7 6526206.6 9931273.6 7092560.6 9860575.7 4033332.1 6477558 8766482.4 6806109 2169383.1 1170887.3 9269256.8 6621688.2 8973539.2 11923737.8 12779594.8 7357685.6 6637634.1 1908226 6568778.5 7973635.2 5971262.4 6246991.9 7628955.1 10663710.7 7345567.1 7655311.6 7563845.6 5978381.1 9005440.7 4859975.7 5699979.9 1817315.2 6417568.5 401.1151_22.1 C12311 Saphenamycin M-H Unique NA 401.1151 22.1 3 401.1453_275.1 0 3083925.9 2761343.4 1851066.3 2404203.1 4365438.9 3579454.2 4918259.4 3360391.5 3447840.5 3624085.5 3089565.7 2400331.9 3995423.8 3689160.9 2128602 0 2911257.4 4039474.8 3731002 3366829.6 3464688.3 0 1587157.7 1629242.9 1997950.7 2399603.5 3596325.3 3293111.3 3317042.3 3532369 1926402.3 3098723.2 3166583.5 4290269.9 3207649.4 3607309.2 5306709.9 4921801.9 4520224 4770604.2 3724403.6 5051099.5 4591722.1 4119708.4 0 4368758.3 3663772.4 2212636 2702375.6 3409458.5 3474741.3 1835007.5 2217830.9 4046311 2357028.5 5284465.1 1773010.4 4669476.6 0 2610725.3 0 3948437 2171833.2 3118454.6 0 0 4242500.6 3972591.2 3803415.2 4276662.1 3990221.8 3670268.5 3483567.2 2346816.6 2370003.6 2865306 5315667.2 3847988.9 4058953.8 3466489.3 3416763.2 3035338.8 4049302.6 1674825.8 2527653.8 3345930.9 4113937.8 5619087.4 3407785.7 4718076.1 2329697 2745566.5 4487776.7 3375733.7 3216361.1 2937852.2 3696364.7 3449089.9 3524477.6 3181084.1 2704475.1 2947335.4 3655482.2 4583950.7 5805300 0 0 3251274.6 4764926.7 0 2508485.9 3173813.9 2912580.1 3944345.5 3041787.6 3162819.7 0 0 1882395.9 3335041 3490224.1 2968521.7 0 3210202.1 3468646.5 3561709.3 3205086.1 0 0 5248235.8 2218684.7 2207070.7 0 3190536.5 6120481.2 3350721.3 0 2983410.8 2865924.5 3300811.9 2607214.5 0 3030262.4 0 3057372.9 4139984.5 0 2656085.8 2692084.1 0 2871615.9 4112585.6 4124496.6 0 3385609 2018066.2 1960378.3 3463558.2 0 3032284.2 0 3514142.3 0 2420434.7 5207047 2580931.5 3317480.3 2157712.7 2218606.8 2660285.6 2937864.1 0 0 1960500.9 4168071.7 2510231.6 5693565 5216403.3 4468122.3 3494092.4 4983768.7 3633542.4 3665299.8 4018362.3 3988429.6 0 4271247.7 3990880 4045913.2 3886714.7 3366399.3 0 3020391.8 2442433.3 0 3577620.3 4037191.3 2752494.3 3490333.1 0 2196839.4 0 0 3981459.1 0 2391737.7 4441271.1 3277914.5 3593053.7 4130871 2594623.9 2136244 3715953.1 3304855.7 3865544.5 2218781.5 2111175.4 0 4028806.1 0 2876203.5 0 3911192.2 0 0 0 4082913.4 0 4550977.7 0 3953604.5 3330404.2 0 0 2866239.5 3766937.6 0 2802501.3 3312691.9 6252902.5 0 3844779 0 0 1915424.6 0 401.1453_275.1 C09255;C11645;C13334 Vomicine;Lamioside;Pitavastatin;(3R5SE)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-35-dihydroxyhept-6-enoate M+Na-2H;M-H2O-H;M-H2O-H Multiple NA;NA;InChIKey=VGYFMXBACGZSIL-NDDZYTDBNA-N 401.1453 275.1 4;4;4 401.1521_277.4 0 0 1531338 1400475.6 1317640.4 2051709.4 0 0 2059106.6 0 1463932.2 1316703.6 0 0 0 1700464.2 3244259.8 0 982109.3 1614116.6 0 2253581.5 3467885.2 3180458.1 2822652.9 1422439 0 2322495.6 1597482.3 0 2653286.5 2096158.1 670534.6 3765782.4 2605790.5 2453050.9 1152092.6 3397603.4 2615771.8 2260864.6 2665564.3 0 2180169.9 2102087.4 2658670.8 4906531.8 0 0 2444330.1 1404370.3 1370978 2336722.6 2592683.7 0 2655294.9 1950847.4 0 2298430.6 0 0 0 0 0 1570525.6 0 0 4356660.5 0 0 0 0 0 2700261.9 0 1467349.2 2327387.8 0 0 0 0 0 3551313.9 1339975.4 0 1826123.7 1483600.4 0 0 0 1603020.6 0 0 2512081.3 0 0 0 1422880.5 0 0 0 0 1059575.9 992299.2 0 2834574.6 0 0 0 0 0 0 1655536.9 0 2300392.2 0 2084189.3 0 0 0 1314041.1 3246885.6 0 0 0 0 0 0 0 4343073.4 0 0 0 0 0 0 0 0 0 2341287.3 2965084 0 0 0 1443111.7 0 1939816.8 0 0 1497474.6 0 0 0 1738550.4 0 0 2912015.4 0 1520900.1 0 0 0 0 0 0 1850695.1 0 1242454.3 0 1482594.6 2987910.4 0 0 0 0 0 4144870.1 2913959.7 2878825.8 0 1484037.1 1313732.7 0 1168261.1 0 0 2335325.7 0 897013.3 0 0 2967993.8 2768286.9 0 0 2561081.2 0 3145711.7 0 0 2007143.3 0 0 0 0 0 0 2815555.3 0 0 0 0 0 1961810.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2178482.8 0 1232984.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2618639.1 0 401.1521_277.4 C09255;C15053;C15340 Vomicine;22-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate;202121-Trifluoro-3-methoxy-19-nor-17alpha-pregna-135(10)20-tetraen-17-ol;17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA 401.1521 277.4 4;4;4 401.171_180.8 0 0 0 0 0 0 0 0 0 0 534623.5 0 0 0 0 4565329 0 0 1022120.5 0 0 0 0 0 0 0 0 0 0 1375894.1 0 792098.8 659831.2 0 0 0 0 0 0 0 7165548.6 0 0 2661691.8 0 0 0 0 0 0 0 0 0 0 0 255329.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474529.4 0 0 561095.6 0 0 0 0 7206198.5 0 0 0 0 0 617766.9 0 0 0 0 0 0 0 450574.9 0 0 0 0 0 0 0 4906150 0 8304999.8 694338.2 0 0 0 0 0 817058.2 693637.5 0 0 0 0 0 0 0 0 0 0 0 0 0 511401.2 0 0 13394329.2 2620315.6 0 0 0 0 0 1557226.3 0 0 0 1389929.5 0 0 6095666.1 0 0 4532492.3 0 5732678.9 0 0 0 0 1059879.2 0 391801.7 0 0 0 295335.6 10699992.9 0 0 0 0 0 1812214.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885160.6 3897350.3 0 0 0 0 0 661361.6 0 0 0 0 0 0 0 0 2095618.9 0 0 255735.6 0 0 6769728.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702074.5 0 3497955.4 0 0 0 0 0 0 0 0 609329.2 0 0 0 0 0 0 0 0 401.171_180.8 - - - - - 401.171 180.8 4 401.2167_53.8 0 720168 0 0 0 0 549808.2 0 0 0 0 2205924.8 0 0 805317 0 0 0 0 876838.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2298575.3 0 0 0 0 0 1022959 1841596.9 0 0 0 223994.9 2331564.8 0 0 0 1019613 0 0 0 0 0 0 0 0 0 0 0 0 0 306507.9 1998063.2 3199368 1494495.2 0 394832.5 0 0 0 0 0 0 0 0 232318.7 0 0 0 0 0 0 2828863.2 0 0 0 419151.3 0 0 0 1456162.1 0 0 649870.1 0 0 457699.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547692.5 414589.8 1009076 0 0 0 1229930.5 0 4494087.4 0 905175.1 0 3979739.3 832655.8 0 0 728857.3 0 0 0 0 0 0 0 0 450476.7 0 0 0 0 0 0 0 3858219.7 0 0 0 0 0 626791.9 1960633.9 0 0 0 0 0 451219 0 0 66193.7 0 0 0 0 1348114.5 0 0 0 945294.3 0 0 0 323170.7 0 0 0 0 4190695.1 1224717.2 0 0 0 0 0 576371.3 0 593045.2 482543 328825.1 0 0 0 0 0 0 4599493.5 0 371190.5 835377.9 0 0 0 0 417484 0 0 0 0 0 0 0 309341.2 0 0 0 1177649.8 0 0 0 1327694.4 0 0 0 0 0 0 0 4218592.5 2038404.6 964085.9 928145 0 0 0 742594.7 401.2167_53.8 C11292 N-Acetylleucyl-leucyl-methioninal M_[-0] Unique NA 401.2167 53.8 2 401.2171_235.7 0 856407.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781287.4 0 0 0 0 0 0 282396.9 0 0 0 608009.9 1424577.7 0 0 0 1172154.7 1096089.2 0 1506988.4 0 0 0 0 0 0 0 0 0 0 0 595786.3 639529.3 212304.1 0 270758 0 0 0 1945416.8 1431604.2 0 0 0 366401.1 0 0 0 0 0 735806.2 400208.1 245658.8 0 0 961238.4 0 0 0 0 0 0 811327.7 1958096.1 0 1603908.7 1802556 0 1257760.4 0 0 0 0 0 0 0 0 0 0 2364503.3 0 0 0 0 0 0 0 931194.8 668727 0 867704.9 0 0 0 0 0 124192.7 0 599471.4 0 135127.5 605190.9 0 0 1037577.8 0 0 0 0 0 0 0 1652999.6 846027.4 0 0 1482570.3 0 0 0 0 289520.4 0 0 0 0 0 217978.8 1727985.3 0 809085.6 0 0 0 0 454027.4 0 290027.4 0 0 0 0 570505.5 0 0 0 1450003.3 0 0 0 0 0 0 0 0 528843.6 0 0 0 0 0 0 1706389.6 0 1999210.3 1238854 1395652.6 0 0 0 0 0 0 384284.4 0 0 675265.4 0 0 0 0 172480.7 0 0 0 0 0 0 1465875.1 1788188.8 0 0 508592.1 0 0 0 0 0 0 0 0 0 0 0 0 500922.8 167319.3 448815.2 0 1694277.9 1934635.5 0 0 401.2171_235.7 C02691 Heteropyrithiamine;1-(4-Amino-2-methylpyrimidin-5-yl)methylpyridinium 2M-H Unique NA 401.2171 235.7 4 401.2344_235.6 17571361.3 16402490.7 8652467.9 8962425.6 3330261.7 3307228.2 2446625.4 0 3083128.2 8449862.2 7974926.8 2501148.3 0 2487479.1 2726651.6 2944547.1 6743592 4426177.8 4997796.3 0 5662255.4 2060920.5 0 9768687.5 3232498.6 6357173.9 6962243.1 0 0 9161347.7 5122486 0 6642840.7 5570824.1 2077595.4 4376894.9 7832587.7 2758992 3488088.7 5407360.1 0 3274670.2 6347551.6 0 4823167 3222572.3 5716512.9 2902526.5 9807885.9 9841755.1 9584288.5 10430153.3 12635630.8 7326985.7 0 2072990.8 5576584.6 5391950 3888235.2 5222120.9 0 5639736.5 2413789.2 2129807.3 2485154.9 4459131 0 3165351.2 5301188.1 6690341.4 0 4900645.6 4091099.9 4622580.8 14919001.3 10051263.8 0 2293260.1 6563719.3 4724540.1 4656015.9 3535494.6 3677357.8 4792403.3 2770972.2 0 3768743.4 3747762 3627852.1 5384004 4488650.4 3938586.7 4649642.7 3223632.2 4189895.4 7185780.3 14634960.9 10109352.5 12492082.7 13180962.3 7887706.5 10315950.9 8940045.4 1487237.7 13206736.2 0 7050023.2 3547383.6 8036367.8 0 3338183.2 3197454.6 8747869.2 3070300.8 10687483.2 1148978.9 13772075.7 10509855.9 4442025.5 3487791.1 0 7441852.8 5719969.6 9227474.3 5097940.2 8885550.7 3925853.7 3451168.2 6782889 3353547.2 1367911 10338748.2 10870282.2 5023807.9 2327652.5 1702325.2 5128253.9 0 3921889 11504560.2 3840973.8 4011602.8 0 968073.7 6993574.5 0 7249202.4 10959449.6 6304052.3 7270519.6 10721875.3 11630952.7 2119410.6 3183155.7 2972546.7 2428495.6 3376551.3 2916444.8 2086339.7 4452228.3 2059725.9 3905184.1 5828865 6470156.5 8045928.3 8906772.6 10824179.1 11326160.9 3366496.9 2768128.3 7832168.3 2053371.9 2151298.8 10331553.3 12339801.6 5937149.3 7178302.8 3040773.3 7219127.7 4533768.5 4618104.9 2530661.7 5394892.6 6752445.6 11263347.4 4626416.8 0 2872001.3 1965828.6 4549337.2 868144 4706793.7 8217787.3 14313088.5 7881911 2422608.4 11945392.1 13574944.7 8786710.1 7312492.1 9768358.5 10296873 5787715.8 3431478.4 2933522.2 4087374.3 6092509 3423473.3 3370803.9 4671460.3 1365707.6 2787750.8 7803740 2242248.2 6658749.1 2359134.3 15168110.6 3519516.2 6520385.1 4351244.8 11153706.3 4374802.6 10326517.1 9513340.4 9403928.8 10020890.4 5578090.2 4164547.9 7932604.5 2932963.1 7404428.5 4404139.5 3573302.9 7154455.5 0 4505758.9 0 13183845.3 7683675.1 5950790.1 0 8345896.4 3983696.2 10098750.5 10809462.6 11111862.3 0 401.2344_235.6 C13154;C16962;C17072 Dehydrocholic acid;3712-Triketo-5beta-cholanoic acid;Gamabufogenin;Gamabufotalin;Telocinobufagin M-H;M-H;M-H Multiple NA;NA;NA 401.2344 235.6 3;3;3 401.2542_86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587125.3 0 0 182240.3 494328.5 0 0 420338.5 582331.4 356178.3 377708.8 0 0 0 0 0 0 0 378671.5 0 0 674506.9 0 304141.5 373392.6 411263.9 481032.8 0 0 619280.3 272308.1 0 337708.1 0 0 0 0 0 0 0 611757.8 495892.1 503019.1 0 346844.9 653639.7 293751.4 0 457137.3 0 0 0 176835 0 221956.6 0 600817.6 423187.9 0 604371.4 0 0 0 0 0 0 0 0 0 0 481950.2 0 0 0 0 356314.6 0 0 580433.3 461317.1 384318.4 0 0 305745.2 0 0 0 390172.8 436029.8 0 0 414514.5 322197.7 340408.2 0 0 0 486279.3 854576.3 439036.3 239587.6 0 280600.4 224767.4 0 0 0 364582.7 0 0 0 0 0 0 0 0 294297.3 0 568091 434644.5 0 0 0 731617.7 320519 434142.1 0 382035.4 0 0 372795.3 0 0 0 404610.8 0 0 0 307669.1 292004.2 622474.7 0 0 376913.4 0 264437.3 0 0 0 461180 334761.5 376693.8 241108.5 326595.7 0 0 0 668777.8 0 0 0 0 0 0 0 487411.3 0 454999.2 314584.3 0 266709.8 476510.6 344368.2 598248.2 524544 519055.6 0 312021.3 0 0 408907.6 0 447416.2 0 325580.3 0 0 0 0 0 173332.5 0 343089 0 0 0 318481 0 0 565631 0 0 0 568640.9 0 317877.5 0 0 0 0 401.2542_86 C06635 Erythronolide B M-H Unique NA 401.2542 86 3 401.2725_244.6 0 5609237.3 0 0 5844794 1850384.2 4302715.8 0 5189013.2 0 3076542.2 3696708.6 0 5831459.2 5537463.3 4867013.7 0 0 0 0 5193746.6 4736449.7 4294408.4 6265542.4 5747573.4 0 2332396.4 0 0 2605031.5 0 0 6007731.4 0 5757410.4 6275262.8 0 6965342.3 6331711 6608116.9 5003665.7 6627179.9 8011237.3 7549949.3 5197344.8 5780935.5 4087455.6 4052433.1 0 0 6154118.5 5120677 0 1244595.1 7902499.5 4106710.4 4673290 4873550.6 6169502.1 4407941.4 3588300.5 3932843.1 3922969.3 5350382.9 4578613.5 3181527.6 5494239.3 6442033.2 5171401.2 5045949.2 8115302.8 4364956.2 7835276.1 7138308.8 1619405.5 0 6982772.2 4783821.1 4488499.4 4738388.3 5741504.5 4262346.2 5464482.7 6453140.5 4822929.8 7007017.1 4114550.2 5768570.6 5607428.1 5175652.6 6619430.7 5472413.7 6268270 5344860.8 5996317 4077160.3 5684696.9 8622455.2 8476856.3 4480447.7 3509829.2 3859110.8 4263360.4 2834466.2 0 9842977.8 5916235 5970742.8 4377769.6 0 5768330.2 5075188.2 5071123.9 6553441.2 4754245.9 3797721.7 4376625.6 5335905.2 5304091.1 5127324.9 1835339.1 5673545.2 3059713.5 6413645.3 5028608.5 0 6434628.4 6212896.6 5103330.4 5648752.4 4132434.1 0 4998645.6 4711155 5520623.7 3955730.8 4814321.1 8483340.4 5808828.2 0 6448923.2 4861135.9 4266202.9 7186877.6 0 5095185.3 7953433.2 7464637.8 5691545.1 4789861 3868032.3 0 6190516.2 4537811.8 6485254.8 5794151.4 5900945 5084576.9 5989291.4 4626698.1 4952739.8 6069911.7 5852393.3 3989056.5 4964903.1 9995573.5 0 0 10194010.6 4672109.3 0 5541422.2 4100743.8 7364393.7 0 6332190.1 5725490.4 5688315.5 5784610.2 3670951.8 5694332.7 3116830.8 5830527.5 0 0 5073023.1 0 2204532.3 2297891.7 5522877.4 5180030.6 5360494.7 0 0 0 3959916.1 0 7199434.5 4392304.2 5218097.4 6546229.4 3238426.1 4793912.1 6423763.8 2332208.2 4917945.4 8346796.5 4862112.6 5793977.8 4910661.7 5667782.6 5784785.6 3591216.3 5659175 5298303.7 4353799.2 7676051.9 4730656.7 5099392.9 6048082.6 10567593.6 6005118.1 0 3675582.4 5821703.6 0 5871011.8 3537583.9 5880046 2917338.2 5638829.8 2870430.2 3996684.3 6139757.5 8971583.7 6461959.1 6222706.9 0 4245514.6 4731036.8 6783450.1 6193050.2 4357090.8 0 5386008.1 3952292.7 0 401.2725_244.6 - - - - - 401.2725 244.6 4 401.2813_236.6 0 0 1442634.3 1447635.8 0 1315095.4 3472399.9 0 0 0 35141.4 1044366.8 0 1901263.5 2526704.6 0 0 0 1669479.9 0 4366522.3 2506399 2426834.2 2277003.6 0 3992495.5 1492031.9 0 0 877.5 0 0 4271215.2 0 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983373.4 2057606.2 2477090.3 3102324.8 1699415 2273276.3 4385874.2 1983044.7 2306224.9 1232214.6 2225722.3 880753 980662.9 1463542.2 3170953.1 1835544.8 2294413.5 1242736.9 2057798.3 2215121.9 1920524.1 2404291.3 1996668.4 0 2031822.5 3089319.7 2325023.4 1349192.4 2762401.6 2101775.6 2180512.4 1353431.3 806385.7 829042.6 1033618.2 1871744.1 402.0365_25.4 C08409 Glucoerucin;4-Methylthiobutyl glucosinolate M-H2O-H Unique InChIKey=GKUMMDFLKGFCKH-MDWZMJQENA-N 402.0365 25.4 4 402.0526_194.8 549187.6 566245.5 370248 422666.2 548334.5 421834.6 264860.9 426742.2 502435.6 753382.7 281495.8 541864 451458.4 701470 371248 536172.3 739585.6 588596.1 383578.7 611915.9 522170.1 528064.4 623704 251199.7 765065.8 416747.7 448962 580711.3 322807.8 824076.1 680038.1 513937.8 794158.4 698962.3 916205.8 571427.3 860139.7 533266.3 581850.3 483912.5 557830.6 633719.3 565070.5 541465.6 535960 496301.8 624189.6 290843.8 441877.9 271495.8 276939.3 248018.3 257663.8 310493.2 548456.9 602678.1 609822 778217.8 578702.6 470785.9 565987.3 371116.3 349816.8 494957.3 500399.7 592913 555070.8 585044.7 386417.4 546743.2 492770.8 585691.4 674050.8 339171.7 399537.1 358504.7 728154.3 769050.2 464736.1 733530.4 783916.6 478356.7 647712.4 805662.5 640890.9 621797.2 673773.4 603674.2 766251.2 518986.9 397257.3 497507.9 690880 416341.8 517865.9 513914.2 468705 171145 469553.2 337636.5 332171.7 0 341644.7 513557.9 689562.7 665218.5 352877.5 566254.3 279827 492810.9 593348.5 508278.5 594219.5 550704.1 432764.2 641457.4 344466.5 617167.4 608094.6 505576.4 646980.9 456434.6 621902.3 412999.5 647960 581236.4 341527 497422.5 686344.2 641508.8 566159.6 668288.9 698002.8 404320.8 622628.3 598714.2 612106.9 634433.2 417851.2 456637.8 518289.2 594417.4 483291.2 372196.3 598672.8 453959.7 345037.3 209456.8 233728.4 456671.8 186988.3 461730 169722.3 413575.4 171907.6 760530.5 434214.6 587943.8 933486.6 459579.1 450262.1 537057.5 768593 603124.1 438836 978364.4 386785.5 664106.2 449962 533989.6 538233 473686.2 599485.7 406229.1 507040 402321.4 595603.4 603839.3 440623.4 606181.5 556243.4 529027.3 703046.5 542274.8 644764.6 631274.9 465076.5 527811.7 671514.1 662062.8 556720 828663 642026 620363 542802 533783.5 388798.4 267419 407233.1 343701.1 283651.5 196689.2 369573.5 312599.1 254710.6 217401.6 315339.6 640855.9 611234.3 657899.4 690199.3 551238.1 617855.2 615657 663686.1 629339.8 540532.4 625981 691967.4 540758 461037.5 765702.5 418374 441771.5 644396.3 518668.4 612336.6 630592.3 845333.6 465681.2 661503.9 564439.8 823796 669876.9 965808.3 635987.4 700332.6 678834.2 725297.9 496919.4 459831.1 417532.8 519723.6 436501.3 442000.5 505617.3 470997 402.0526_194.8 C08416 Gluconapoleiferin;2-Hydroxy-4-pentenyl glucosinolate M-H Unique NA 402.0526 194.8 3 402.1174_184.2 472214.1 0 836272.7 338784.5 0 268581.1 0 223340.5 217949.8 285977.4 0 265753.4 0 0 530701.9 188942.2 0 0 0 419991.6 256088.2 0 416988.4 0 0 274373.4 533108.8 0 284798.7 0 290580.5 398331.6 445590 0 173025.9 378264 0 310175.8 342787.1 327457.8 212867.8 374893 332454.3 0 407550 288622 382720 407328.7 342098.3 295815.3 350565.8 329372.2 260291.4 166279.4 0 635966.3 489696.9 0 348704.8 499359.5 404395 521180 181609.6 538062.9 0 524902.1 204593.4 269087 374927.9 474675.9 353223.6 368857.9 0 402260.5 342167.4 132328.6 372579.5 501052.1 130007.1 446307.1 322741.3 133707.7 339515.8 309286.6 268086.5 389506.3 506121.6 478174.2 0 390009.2 432978.7 237255.6 350897.3 247506.8 0 317229.9 379696.8 338384.7 506151.8 323554.3 303367.4 299429.4 402429.8 350146.2 0 0 264800.4 450467.1 395752.6 308088.7 139861.7 390619.8 389252.6 258633.2 434131.6 0 275561.8 0 0 273887.6 667925.5 503228.2 193732.3 533819.8 298386.2 234944.1 253905.6 391701.7 286780.8 559082 401912.3 594550 0 429361.9 312432.5 433575.8 535712.8 375421.2 336132.4 346907.2 381836.2 404763.3 232585.5 327454.6 0 445259.5 323079.7 243609.9 191206.6 284632.4 0 537523.4 134512.9 0 397279.1 216299.6 104428.5 284662.9 75822.4 418640.1 361976.8 329669.3 450811.6 458300.2 448570.3 507016.1 461466.8 240881.7 344323.8 251181.7 187515.7 227941.9 336706.8 375336.4 580981.1 0 431006.8 240345.2 444178.4 372513.7 436043.5 442406.3 382257.7 353573.5 484042.1 232156.2 306171.8 493422.8 332327.4 243991.3 489205.9 0 307208.2 372066.9 526175.1 213284.4 571125.7 369180.6 433978.2 377169.1 448288.5 456599.5 440046 366416.2 431032 374827.5 356783.5 122201.2 700585.5 480399.7 392430.2 443111.7 453064.6 401325.8 376075.8 412630.3 260429.6 320606 529706.4 285398 410509.6 515321.3 397875.2 219584.4 369298.5 387451.3 601270 380694.6 274797.7 220846.2 144413.6 279555.4 0 259248.7 238569.1 174402.6 454073.6 356541.2 401326.7 87264.7 481888.4 245685.1 403157.1 423759 222556.7 303021.8 192672.9 402.1174_184.2 - - - - - 402.1174 184.2 4 402.2396_242.2 0 0 1211148.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765832.6 0 0 0 0 1279295 597932.5 0 0 1512614.5 0 0 1013899.2 0 0 0 0 0 0 1759851.8 0 0 724352.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1120251.3 0 554669.1 0 0 0 0 0 0 0 0 307646.2 0 0 1419970.9 0 0 0 1803800.9 0 1082593.1 0 0 0 0 1492195.8 0 0 0 0 0 0 0 948408.3 1929798.9 0 0 0 0 0 0 981182.2 0 0 0 0 0 0 0 0 0 1237258 0 1504437.7 0 653968.9 0 0 0 0 0 0 0 0 0 0 992488.8 0 0 0 0 0 1369416.9 0 0 996793.5 0 0 0 0 1006933.2 0 0 0 0 0 0 0 0 3183645.4 0 0 0 0 1132314.7 0 0 0 0 0 1127372.1 754412.3 1255247.8 1268021.8 1961237 783345.9 322217.3 1634615.5 0 0 0 0 0 0 1286723.3 0 1525934 0 1825260.8 0 315693.8 0 0 0 1591674.1 0 0 0 0 0 0 0 1065270 0 396153.8 1462791.5 0 0 0 0 0 583676.4 0 0 0 1700496.9 2059796.4 1472677.2 0 402.2396_242.2 - - - - - 402.2396 242.2 4 402.2493_69 0 0 0 0 0 172972.2 0 0 0 545864.5 0 0 0 0 0 0 0 0 0 0 0 734342.8 0 0 0 0 0 0 1269448 202460.7 0 0 272414.2 172256.4 0 0 0 0 0 0 0 0 0 0 301022.6 294272.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324008.4 0 0 0 0 0 256444.8 0 0 0 310140.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433635 0 507848.2 0 0 0 0 0 37778.6 0 121144 0 0 0 0 0 0 0 0 278666.5 0 1013494.6 0 0 0 0 0 0 0 0 320396.8 544436.9 0 0 0 0 0 0 0 0 0 0 249709.4 0 0 0 0 0 162379.6 0 0 0 0 0 293293.7 1373318 317409.6 0 0 0 0 355384.1 0 0 0 0 0 0 430868.7 0 0 489330.8 0 0 0 0 0 312647 0 0 297889.2 0 0 0 0 147166.9 0 0 0 0 0 0 0 0 0 78319.5 0 0 0 0 726735.8 0 0 0 0 0 484363.4 0 0 152758.4 0 0 0 0 0 0 0 0 0 0 354044.5 0 0 0 0 0 0 0 594347.4 0 0 0 0 0 0 0 0 402.2493_69 - - - - - 402.2493 69 4 402.2856_183.3 7319926.7 0 0 0 473843 1207050.6 558739 0 664071.3 764529.1 0 475114.1 511675.3 390951.1 601677.7 0 0 655683.3 848890.7 0 550168.5 1975323.3 503941.7 359395.6 496003.6 0 0 888687 1843675.6 707980.7 507446.7 484845.7 693849 483806.9 512517.7 0 0 0 448842.1 648348.9 0 598617.7 772118.5 0 623578.6 1607412.2 0 499851.8 0 0 0 0 1269746.8 0 1104968.1 1094751.7 0 967390.1 0 0 687623.2 0 1185352.7 1279156.7 287179.8 1321768.5 855327 529341.7 0 508610.5 0 0 827357 1172184.4 0 1694275.2 0 886772.6 554595.6 379173.8 0 293978.3 1698612 0 746591.8 822410.9 0 1038710.3 1046842.6 867937.9 0 0 0 883599.6 0 0 0 0 962312.9 530585.1 0 486712.9 921782.4 1057097.4 0 490963.5 0 1044342.3 0 0 1261654.4 0 1933718.5 0 0 1230381 0 454456 1369032.1 0 0 0 0 399513.6 558772.9 0 829163.4 0 0 0 776638.1 2442450.8 1360311.6 0 443071 1213135.5 193243.8 0 353446.9 370119.4 691668 1589446.5 625884.8 644324.5 893004.9 0 778003.8 749044.1 10189.6 0 0 0 1207905.7 500457.5 0 0 0 240315.3 0 660267.5 683818.5 593050.9 0 0 1874731.9 2639094.7 0 367179 0 0 0 195778.1 511076.4 415620.9 0 0 0 0 2480483.1 1502010 1430949.9 1229582.2 243733.8 1512227.1 476928.3 0 1820778.8 0 1986143.4 179920.4 90094.2 0 1893331.3 809526 1664169.8 1420833.3 0 1268300.2 0 0 376970.7 399378.3 603138.3 0 696877.3 599599.4 0 368470.9 588382.6 0 0 0 5175887.3 0 0 418488.9 843341.3 578821.1 637409.3 726578.3 0 0 471393.6 0 0 0 0 0 0 0 510008.6 0 843840.2 0 0 491921.4 4053526.5 0 0 0 255439.9 0 0 0 286647.5 0 0 402.2856_183.3 C16747 Spergualin M-H Unique NA 402.2856 183.3 3 402.294_256.7 107788643.3 31899734 60666047.4 60360945.7 22646332.6 35278244.6 36681119.9 52197818.6 32078240 15945105.1 26320803 31882460.8 27514505.9 47956276 43585965.7 23475465.2 15739279.1 37237800.4 39248845.7 52390227.2 33381153.8 29117557.4 38221337.9 38738309.8 36581255.7 78032138.6 73471458.2 40637327.2 34236684.2 28312110.8 21365347.8 52318596.2 28687915.3 41148645 98089061.9 35153663.2 43616476.9 39430005.5 38101469.6 28830423 51930612.9 28349226.3 37719189.9 45970710.7 16874465.3 45973141.5 25646685.5 29242588.6 71129500.5 72429863 34479967.1 35874476.3 73229274.3 74621053 52479569.5 24109393.5 18517922 22860050 46453968.6 34127180 39265741.6 59750899.8 25056478.5 42078548.4 37825750.7 41160032.4 30913902.6 21965667.5 30628236.7 22766798.1 55896484.6 40292578.1 36218030.6 21571248.7 79496751.4 77103809.8 39173450.5 39286317 64841652.6 50335973.3 49063744.5 52802237.5 34692962.1 33858646.1 10937855.8 22504667.8 14101959.2 30637702.7 53449310.8 19395850.8 39380389.5 37986325.4 21622519.1 23411741.7 37504797.7 75615890.7 65700883.9 68317078.9 69438030.5 28262063.9 32337057.8 50904687.2 50829153.1 30952757 72024394.7 59270546.3 26036960 48460035.7 34875166.1 51299750.2 34185408.9 32560992.1 29850909.8 28193878.9 26487157.5 29332109 43284038.8 36258738.7 51293413.8 26014138.8 47166787.2 34964365.6 26612449.3 53205128.1 27927068.5 135049607.1 38700618.1 29496116.2 29110482.9 44046330.5 48215116.7 30060226.1 23928814.3 31949286.3 45630387.2 49828439.2 31300966.8 0 25230869.9 39097350.6 31166237.9 31143289.8 43090789.5 30906109 33105478.7 112422733.6 51711614 52844732.9 31441307.5 30200943.2 47060627.4 66820068.9 66914136.3 44782426.1 62645999.9 32954174.2 22643338 23438323.2 22482627.8 48479763 29579849.6 30913394.8 37814688.2 27392905.9 38345374.6 74795195.4 25691879.8 43685924.1 101051174.3 20274162.4 26936081.6 37427388.4 32404828.6 61477130.1 68512297.3 35044144.6 35091346.8 54661217.2 36104691.4 24003320.8 25614442.8 34361820.2 39019534.5 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28177373.8 21083272 10672310.9 23653933 20967702 22939740 20672404.3 22943010.2 23854695.5 20891414.7 20864442 22348585.2 20763015.7 20145807.7 22450672.6 22593403.6 13140152.4 22412780.7 19743232.8 22779203 21113724 18465985 19107972.2 21557753.2 28241810.8 12660737.7 14700068.2 5756326.4 6627698 12660277.9 8952159.7 21171015.9 22911433.4 29468126.6 22157535.2 23889551.3 19742933.5 17826711.9 23526392.7 20925997.7 20730410.2 23627138.1 24664747.1 29055546.9 30746182.8 20445960.1 22997026 26624614.8 27568259.7 24029489.6 27111074 24059593.9 14070054.9 10110441.4 23922453.5 21374447.5 25019556.4 18499940.3 22625188.4 16354360.5 19030840.4 20924165.2 21780588.3 20035665.6 20059102.2 22001023 18543987.4 19020606.4 18961192.3 14017167.1 21426616.5 20267698.8 19997253.7 18988161 20517842.8 15469741.6 15349028.1 6459745.1 6157093.3 11668259.4 11335590.1 25879097.6 24961258.5 27103757.2 24105551.1 25022144.6 24450985.2 23774213.7 24573030 22994547.3 25293362.7 23686584 23951284.6 22527569.6 25539522.4 22324476.2 23157983.7 22291918.2 25606947.8 22383915.4 23713674.6 11909122.2 11121326.6 23289054.7 20588069.8 24206154.3 22533419.9 23108108.2 22633982.9 21581857 15676684.8 20055711.3 21315078.4 0 18542960.5 19443599.8 19703900.2 20805141.1 21487735.6 20500326.9 19186429.7 18247836.1 10693556.7 10200527.6 6589498.8 19883580.1 402.7787_22.8 - - - - - 402.7787 22.8 4 402.8074_22.2 0 0 0 0 20463986.4 21987969.3 0 0 0 0 0 0 11607345.1 0 0 0 0 16154806.5 0 0 25395237.3 0 0 23179693.5 0 0 0 0 0 0 12016078.8 0 0 0 0 0 0 0 0 0 24991475.5 21690992.2 0 19558449.2 18898901.8 23709988.4 22310490.8 9103093.3 0 0 0 0 0 0 0 15004872.5 0 14696172 0 0 0 9737266 14394783.7 0 0 15913634.8 0 0 0 0 0 0 0 0 0 0 20262453.3 0 14956852.3 0 0 0 0 0 26152091.6 0 26113111.2 24887648 0 0 0 13851749.3 18634659.2 25719139.8 0 0 23687958.6 0 0 0 0 0 0 23786274.5 22356332.7 22593770 0 19394530.1 0 21028073.4 25093645 0 0 0 21980522.4 0 25663383.8 0 0 0 0 0 0 0 0 21887586.2 0 0 0 0 0 0 0 0 21125201.2 0 12439057.7 14913838.5 22258782 20543045.7 0 21865565.1 0 0 0 0 0 0 0 0 0 0 20152217.7 0 14844956.7 0 0 0 0 0 0 0 21952912 24623478.3 30935753.3 16213243.7 0 0 25138081.3 0 22073229.9 0 23340238.1 0 0 0 16586034.8 0 0 0 0 0 0 0 17314028.5 0 22137556.8 0 17882035.8 22749613.9 10855266.3 0 0 0 15663368.5 10420655.4 0 0 0 0 0 0 0 23822567.5 0 23619265.7 0 0 21828448.7 23503600.3 0 24597188.6 0 21768586.6 0 24123270.3 19654092.7 0 22071822.4 22465306 0 0 0 0 23263310.8 16926981.5 24632972.2 20902043.9 19228123.7 0 20902115.6 0 18571281.4 19462283.7 0 16927721.9 16484085.6 16453580.2 0 19176938.1 18882093.7 17407021.1 15938237.3 0 0 0 0 402.8074_22.2 C11090 Endosulfan;Benzoepin M-H Unique NA 402.8074 22.2 3 402.8078_79.3 0 0 0 0 0 0 447555.1 459364 467421.3 381155.6 0 0 418420.6 0 456494.6 0 0 0 0 490382.1 0 497480.7 0 0 0 0 0 0 453489 0 0 0 371620 461332.6 0 348033.3 429668.9 0 572015.3 0 0 0 0 0 296589.3 0 0 364441.6 0 0 0 0 0 0 0 0 388470.9 0 520538.4 0 0 0 0 0 493462.7 0 0 353148.4 400941 531190.8 0 318809.4 0 478408 0 0 0 0 0 548421.2 0 0 0 0 0 0 0 0 0 477351.8 0 486663.6 0 0 506800.3 0 391948 0 0 0 0 0 0 0 0 0 0 0 0 0 485873.5 495607.5 0 531910.4 0 476189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435797.4 416522 0 0 0 0 0 0 0 0 0 499963.9 424548 0 0 0 0 0 0 0 0 0 0 0 0 0 533697.1 0 391287.4 0 454260.8 0 0 0 505201.4 0 0 0 0 0 0 0 0 0 0 507515.5 0 454450.6 382304.1 479264.7 0 504140.6 423689.1 0 0 0 0 399388.5 0 0 0 0 0 262892.1 0 0 0 0 0 0 0 0 514528.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423699.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301878.6 0 0 0 0 0 0 0 0 402.8078_79.3 C11090 Endosulfan;Benzoepin M-H Unique NA 402.8078 79.3 3 402.8545_51.3 278900.7 0 50557.9 40937.4 514506.1 917642.9 534903.4 593488.6 410507.7 337697.3 557930.9 479190.6 561038.7 450723 474020 395228 448963.2 438154.5 294807.7 411408 442289.4 402684.5 363147.5 623874.2 574676.3 0 3732.4 431261.2 419097.7 459068.5 395271.9 443451.4 436569.4 396663.8 357635.7 558211 523961.2 693655.5 400289.1 398966.6 791598 594427.2 574073.3 653203.5 318219.1 665477.7 523265.2 363213.5 0 0 0 0 0 862143.9 544908 635140.8 458624.4 563508.7 606464.7 632641.3 616729.7 649481.9 483565.5 449975.3 693165.3 750255.1 457500.9 485192.2 443279 630913.7 452356.2 250673.5 350288.7 421190.3 387049.7 0 485965.3 463130 490382.3 531368.1 319490.7 612397.6 641209.1 382754.5 542697.8 365950.8 390580.9 569583.5 471186.5 300752.5 528725.5 327059.8 53642.7 509128.4 504349.3 435156 365596.6 0 0 12178.2 32012.3 409743.2 0 551547.8 543014.9 425275.5 680608.3 537551.9 820727.6 603138.5 771963.9 438747.8 709052.3 570559.8 571800.4 544092.4 536432.9 514425.6 431260.5 466311.1 476998.8 740477.3 475451.1 0 504789.2 482350.3 400512.9 535365.4 512043.5 540826.3 373001.7 308292 538531.6 397107.7 383941.3 404821.8 478278.8 111569.8 508567.5 495898.5 381019.1 506496.3 325569.3 339238.2 316596.3 716430.2 42900 114557.6 0 225980.5 67117.9 0 496038.4 578326.7 640528.7 509133.5 540926.7 345975.3 165743.1 660137.1 365735.2 338344.9 539060.7 640412.4 654088.7 530078.3 598857.9 514086.3 442941.8 578044.2 539213.2 536915.2 613237.7 633745.2 192237.5 603881.6 586168.4 773792.5 536075.4 579040.1 469829.1 327066.7 478886.1 565424.4 520254.7 538922.2 301358.1 362947.5 566286.7 270806 350576.6 359685.2 283558.4 214945 633288.2 442208 53041.1 143768.3 0 0 0 0 622346.2 533171.5 653620 547588.7 344055.5 743573 543679.9 480452.4 606385.6 634867.3 278327.1 663270.8 623516.8 706391.7 465690.5 505084.9 657717.7 654460.7 369768.5 495048.3 556103 22640.1 474779.8 549735.3 415332.4 518706 424273.6 477107.8 423936.4 125194.3 445902.1 487998.7 166887.8 420739.3 406512.1 454947.8 286912.2 581062.3 494095.7 386430.6 274187.7 0 0 0 281322.7 402.8545_51.3 - - - - - 402.8545 51.3 4 402.9094_139.1 555439.3 169992.6 290575.2 311484.6 168495.8 215422 100443.2 444670.8 162842 243946.5 315412.1 417322.5 277420.5 319694.1 311580.4 510285.1 340266.3 304114.3 443552.5 483682.7 103319.4 421041.4 425254.1 218294.1 200820.2 391289.7 300602.7 298154.8 435462.3 283850.5 269360.6 317480.4 375065.1 351041.7 491320.9 289878 271925.4 285820.4 81331 250240.6 207930.1 335766.3 275670.9 209799.7 234094.6 324866.8 376370.6 360960.1 344667.9 261244.9 231855.3 181959.4 232450.6 77708 307431.8 384416.6 304195.7 404054.1 366546.7 450089.6 234183.3 318552.9 357781.9 114212.6 326887.5 466247.7 349827.3 347004.1 205053.4 284571.5 463656.4 465173.3 338181 367240 146684.1 182185.6 339286.1 215604.8 379992.6 351336.3 334003.9 381695.4 325153.2 169769.2 453018.7 194671.6 330394.9 338222 384273.7 280611.4 331999.6 197843.3 161148.5 281162.1 431875.7 491653.6 341187.7 275583.1 272567 71900.6 177766.2 266667.6 194614.4 335286.3 425514.1 412452.2 345006.9 364201.7 268348 219147.4 231469.1 213471.9 326566.9 263874.7 271434.4 346515.9 210661.5 289726.4 156186.9 330020.8 263199.7 333610.2 314563.1 217400.1 229391 389289.9 354277.5 343052.2 150857.8 396178.1 289970 269791.7 339467.9 363518.2 403804.9 345662.4 477371.6 602143.3 287261.4 228463.1 246585.2 303879.6 303924.1 308689.7 307767.8 365473.4 192716.8 161996.7 0 189155.4 295199.7 157888.5 240517.3 305465.3 549041.6 300362.4 241139.5 334509.5 120975.3 139283.5 244628.5 439071.4 181857.7 381839.6 364168.3 386450.2 311168.8 412951.3 279675.3 428681.6 194316.2 231500.6 270910.8 226661.3 173080.8 302086.2 335172.6 324036.4 145864.6 484372.1 444107.4 311131.7 350120.3 368323.9 287173.3 230687.3 336890 241675.6 461390.7 233395.7 550714.3 400523.8 398575.8 449099.4 225153 332321.9 231730.9 400430.4 166526 146326.9 115006.8 233653.4 396078.6 395292.3 416196 481218 426223.8 279770.8 332558.3 363390.3 286719.2 461229.5 114012.1 302465.2 338055.6 365156 307297.5 354714.7 309110.7 420925.9 287396 215712 58775.9 132218.8 372712.7 287554.8 384073.5 343177.3 513336.6 263628.4 343005 235635.3 327310.3 323516.3 277232.2 306355.9 434484.1 299521 240055.9 107112.9 405819.2 427020.1 447615.2 184790.5 278156 238233.2 262240.5 402.9094_139.1 - - - - - 402.9094 139.1 4 402.9616_32.9 3046377.7 17694294.5 19180925 21028992.1 2783882.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17916344.2 14674651.5 3358593 0 0 0 0 0 0 0 0 0 2668870.2 0 0 0 0 0 0 0 0 0 5829845.2 23448273.7 20795966.4 14477672.3 16519386.6 14642529.3 13220808.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13753283.8 12803547.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18575893.5 13497440.3 12445186.8 12229833.9 10637465 13608031.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17290569.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17223448.1 12758168.5 8834786.3 8506740.9 10500252.9 11262586.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16105328.1 13277870.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17892938.4 15901881.5 3224623.8 15330378.5 13369301.4 12136685.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12202428.9 9815957.1 0 0 0 0 0 0 0 0 0 0 4797927.9 0 0 0 0 0 0 0 0 18364187 13412242 11595790 1583309.8 402.9616_32.9 - - - - - 402.9616 32.9 4 403.0347_36.6 0 2599103.6 3932228.1 2428304.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5067465.8 5146279.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3735192.6 3748850.9 4089904.8 2229623.1 4031117.3 3466413.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4008843.2 4252854.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4902263 5634522.5 3286589.9 3883592.6 5837436.3 4191692.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3780065.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3536544.7 2979097.1 4197560 4150584.5 3532168.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4331663.1 1970055.3 0 0 0 0 0 0 0 0 0 0 0 0 0 5044536.8 0 0 0 0 0 0 0 3008516.7 3130933.9 3772282.5 4184190.7 4347988.4 3716753.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4664760.3 4975786.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2661427.2 2726830.8 2498367.7 0 403.0347_36.6 C13967 Carbenicillin sodium;Carbenicillin disodium M-H2O-H Unique NA 403.0347 36.6 4 403.0901_78.9 0 1550779.2 921824.7 2752346.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3452595.1 3372878.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3980650.7 4285113.2 2277109.7 1348114.2 3051671.7 4006186.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3999162.3 4528774.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3082936.8 3224067.5 1483603.3 1478792.5 3208086.4 2953514.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2640377.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4713747.2 5510451.2 2358590.1 1747205.6 2879570.6 2296556.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3368123.8 2874331.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5541453.1 4639185.4 1693257.2 840404.2 3948029.4 3457742.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4048948 4087556.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3719374.1 3305165.9 1514109.3 0 403.0901_78.9 - - - - - 403.0901 78.9 4 403.1131_21.5 3153441.3 0 1776314.1 1314711.9 3347474.3 0 0 0 1225235.4 0 6120755.4 0 2493105.8 1876844 0 0 0 0 0 0 0 0 2125731.7 3432278.5 0 0 1238736 0 0 2660495.7 0 0 2498298.5 2120372.3 0 1666643.2 1585689.9 0 2244906.1 2208011.1 0 0 0 2790674.1 3687343.2 3238447.2 2651726.4 2008983.3 0 2067941.3 1476639.5 0 1327646.9 0 0 0 2634584.1 2257430.4 3927717.3 2779799.8 0 4720919.6 0 3523906.9 2842949 0 0 3509150.2 1909341.5 0 0 1668169.9 0 0 1734594.9 4204284.4 1419039.6 2837382.4 1843546 1737300.5 0 5028312.4 2327017.3 3193643.9 2474593.5 2031711.9 1571932.7 2360264.2 0 1703910.4 2174964.5 3562926.1 1447577.6 0 0 2018892.7 0 0 1025636.9 0 3102214.2 1296056.5 1019073 0 2844887.7 3375885.1 1866556.6 0 0 0 2692921.5 3543101.4 0 2286512.3 0 2063530.1 0 3881843.8 2153546 0 2698773.2 2648139.6 0 3779315.1 0 0 1242746.5 2884731.1 2975430.7 0 1536887.6 0 0 0 594501 1886281.7 3406166.2 0 1609045.3 0 3540345.8 0 3870874.6 3164029.1 2332826.4 2717950.4 2103075 1941699.8 532737.3 0 0 3464319.9 1040605.7 1528452.9 0 0 0 2516598.5 3547728.4 0 0 1829658.2 1872713.1 1640469.7 0 0 0 2078010.7 1284632 4582839.2 3011127.2 2075902.3 3611633.2 2579091.4 0 3954954 2859701.8 1397755.3 0 0 0 2172850.9 0 0 0 0 2337113.4 0 2323501.1 1024577 2558356.3 2124608 0 0 3893596.1 3080326.9 1971736.4 0 0 4741015 1727326.4 4042426.5 0 0 2357366.6 2659203.6 3027102.6 3012859.4 0 2220428.5 0 3280612.2 0 0 0 2645526.5 2170444 3116952.3 1948064.7 0 0 0 1608114.1 0 0 3187181.1 2082822.8 2679772.1 4219789.2 2701944.9 0 0 2076878.1 892469.7 0 1575354.6 0 3974129.6 0 2599959.4 1962679.1 648982.2 0 1469387.9 2365791.1 0 788768.3 403.1131_21.5 C07317 Sulfinpyrazone;Sulfoxyphenylpyrazolidine M-H Unique InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N 403.1131 21.5 3 403.1568_278.5 85085410.1 88269002.1 88373577.9 89099901.7 97699995.5 109989429.8 103375455.3 109994405.2 119971305.3 109355657.4 94712437.6 114526052.4 126512674.2 129543583.8 125904648 137539795.2 124421861.1 121823922.6 92642836.1 123762305.1 135601881.6 143676430.9 139815821 137488869.8 150992409.4 128131743.5 126199112 148433168.2 150160826.5 133122028.9 155246058.7 137080106.7 134771126 137762790.7 130377566.1 142902099.1 147977076.8 139803589.1 135171559.7 128942723.4 162806019 152169774.3 147465578.8 145241766.4 154210552 160318119.5 137262457.7 145507157.9 139170068 138377438.8 138959628.6 105223942.6 90453910.2 100967888.2 145339004.6 130486945.5 134219250.1 145003010.9 140420694.5 124035057.6 123763361.1 146721036.8 129757942.2 153495525 115066158.6 149499568.3 110462829.7 137705343 131152993.2 141155375.9 142286190.7 135226545.8 132378936.7 141638249.9 122852322.3 67550426.9 127430417 147329588.3 127335972.5 153846879.7 150983332.6 132227109.3 159654516.9 124965143.9 114436580.6 112679247.3 126986529.5 121335578.9 175029315 133435087 157512895.7 144812819.9 128653113.4 156177865.5 146328185.7 130548043.5 141816032.2 104201400.9 102603563.2 106289830.5 126886466.5 114757009.9 114851253.8 143319412.1 133331038.8 102196762.4 137413944.9 136158089.2 122016376.3 141893345 145160623.7 138503266.8 134590085.5 140670548.3 132548302.6 128015331.9 135054596.8 138327398.1 128117381.9 131565266.4 147467080.9 133521338.8 127803704.3 109086712.9 129098480.3 124060167.7 108628170.5 131142844.2 141306003.8 132376707.2 129416427.4 127205465.5 125869208.8 133048287.1 133651145.1 179311218.1 145363666.6 52647194.2 134154118.4 133075260.2 143442588.9 138781897.7 151533851 148473564.5 157378494.2 139813536.1 132756307.1 137099402.3 126108342.6 93835351.3 66506946.8 90661847 152740404.7 161694547.8 137104146.1 149876580.1 156669898.2 143023652.9 154049950.7 149406374.5 143711247.9 136021100.1 144214753 142969126.5 147836958.8 119438156.2 149863593.1 147070007.7 141123056.7 111754733.6 125423501.4 122492269.7 135982537.3 99910761.5 116484731.5 140823301.4 127282383.4 140843645.9 131055833.8 121767283.7 130943853.7 138190553.1 130464231.1 143309696.6 132322973.8 149957979 149641730.8 132870636.1 122906533.2 129672427.4 135158301.5 138642847.2 120104924.4 118860362.8 146593131.5 131478080.4 144010242.1 78591884.5 89544249.8 129323942.9 96833738.4 103033839.6 137640584.9 121590456.9 139742987.6 129831159.4 137891539.5 138498755.4 144225771.5 158629694.5 151346396 101958773.8 134362962.2 130281225.9 127288743.1 140096381.3 118764513.2 137142984.5 148138081.5 149942558 134685149.3 121259562.8 123994376.4 126717118.3 135205977 120394106.5 140213433.7 122557422.9 145378102.1 135434748.7 132137702.3 130391876.6 144905264.7 127570267 35113164.5 123218725.9 160442826.9 136386814.6 133029549.2 133161509.3 150863676.4 139577106.2 144617076.5 102866815.4 94889309.3 126862596.6 146058314.9 403.1568_278.5 C10511 Osajin M-H Unique NA 403.1568 278.5 2 403.1889_187.8 0 1479641.4 1108128.4 1199042.4 0 0 0 0 0 0 546226.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195300.1 1305759.7 0 0 1038250.1 0 0 408814.9 0 0 551680.3 335691.3 0 0 0 0 0 0 0 0 0 0 0 816565.7 1175958.9 1876653.5 1478254.7 984666.4 979612.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1081754.4 1315945.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579034.2 1592894 1604020.7 960849.7 1106054.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270112.3 0 0 0 333179.1 0 1070281.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1182398.7 1194939.1 1529943 1264618.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092403.7 0 157709.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1337261 1351542.2 1162476.6 1521338.9 1182007.1 1058885.7 0 0 0 0 0 0 0 181385.3 0 0 0 0 0 0 0 0 0 0 0 0 1093454.6 0 0 0 538930.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866974.7 1055539.8 1450541.6 0 403.1889_187.8 C08186;C08992;C15256 Fludrocortisone acetate;Tremetone;6alpha-Fluoro-17-hydroxycorticosterone 21-acetate;6alpha-Fluoro-11beta1721-trihydroxypregn-4-ene-320-dione 21-acetate M-H2O-H;2M-H;M-H2O-H Multiple NA;NA;NA 403.1889 187.8 4;4;4 403.1892_53.9 0 551049.9 292963.5 313525.9 0 0 0 0 0 0 3274191.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315178.9 332167.3 0 0 4092651.4 0 0 692775.2 0 0 579636.8 463627 0 0 0 0 0 0 0 0 0 0 0 286197.7 394953.5 638084.4 1341230.5 852489.3 243521.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480534.6 537477.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270721.9 1241267.4 936857.9 238784.2 236155.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308404.4 0 0 0 848077.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852970.7 599982 1290430.3 822291.7 1152731.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602718.6 0 82219.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874917.2 1047283.8 846260 1161819.4 0 694844.8 0 0 0 0 0 0 0 67967.7 0 0 0 0 0 0 0 0 0 0 0 0 485047.3 0 0 0 1443231.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354293.9 595325.2 1277250.4 0 403.1892_53.9 C08186;C08992;C15256 Fludrocortisone acetate;Tremetone;6alpha-Fluoro-17-hydroxycorticosterone 21-acetate;6alpha-Fluoro-11beta1721-trihydroxypregn-4-ene-320-dione 21-acetate M-H2O-H;2M-H;M-H2O-H Multiple NA;NA;NA 403.1892 53.9 4;4;4 403.2097_277.5 0 1660507.8 3233331.4 1838366.9 0 0 0 0 0 2421654 1700257.3 0 0 0 0 0 0 0 27277200 0 0 0 0 1807673.7 0 1959971 2667653.3 33443504.4 0 2002465.9 0 0 2129396.7 0 0 2244057.3 2486098.5 0 0 2608587.6 0 0 0 0 0 2951973.2 3180822.2 0 2626175.1 2460019.4 3045928.5 6753676.9 3497342.5 2078575.4 15160633.9 6520156.9 0 14549162 3343164.2 0 0 4563519.3 0 0 0 0 0 0 7934922.9 0 2002050.7 0 517021.7 0 4989626.8 2586845.5 0 0 0 0 6308422.7 0 3635445.7 3360551.5 0 0 0 0 5093352.3 0 0 3689480.1 3823410.6 0 0 5006432.6 0 1534715.9 3766548.2 0 3411285.8 3242085.2 2471354.3 0 2549210.2 0 0 0 3642920.5 0 0 5537843.2 0 0 2802493.4 2373717.8 0 5906903.9 0 0 2319446 2597528 2087346.7 2721569.6 0 0 0 0 2054481.6 0 0 41023559.1 2773708.8 1376431.2 0 5033594.2 0 0 0 0 0 1907486.9 0 0 0 0 0 2631550.1 1513345.8 0 0 0 0 4016224.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8178023.6 0 0 0 0 2912086.6 1471504.2 1246466.6 0 0 0 4345716.9 0 5271093.5 0 0 0 0 5275748.1 0 9690020.9 0 0 0 0 0 6187710.9 0 3830070.3 0 3900385.4 0 0 882935.3 0 7034013 0 0 0 0 0 18359630.2 14772860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6529093.7 0 0 0 0 0 0 0 0 613945.1 0 0 0 933088 0 0 0 521730.2 0 152916.8 0 403.2097_277.5 C02821;C19988 Cortisol 21-acetate;Hydrocortisone acetate;Cortell;Strophanthidin;Corchoside A aglycon M-H;M-H Multiple NA;NA 403.2097 277.5 3;3 403.2116_186.6 0 1641286.8 2008492.7 1730211 0 0 0 0 0 0 10443940.8 0 0 0 0 0 0 0 3325112.1 0 0 0 0 7495096.8 0 2186659.8 1155496.3 0 0 10493887.9 0 0 7303905.9 0 0 5386172.4 3581362.5 0 0 0 0 0 0 0 0 0 0 0 1708950.8 1612496.6 2101611 1957252.6 2151624.8 2438917.8 0 0 5141330.5 0 0 0 0 4803178 0 0 0 0 0 0 0 0 3085382.9 0 0 0 2086030.2 2296301.8 0 0 0 0 6635119.7 0 0 0 1444637 0 0 0 0 0 0 9253104.6 0 0 0 0 0 2421723.4 2770994.9 0 2049889.8 2158951.5 2205680.8 0 6846508.9 6382515.9 0 0 0 0 0 770650.3 0 0 6381668.9 0 2870406.6 6945469.6 0 0 254385.8 9634744.1 0 2482687.6 0 4391436.6 0 0 3601745.9 0 0 1237317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2242858.7 2664479.9 2066430.2 1878374.6 0 0 0 4311481.9 0 0 0 0 0 0 0 0 0 0 12383069.3 0 0 0 5307984 0 0 0 0 1489613.5 1722526.9 6610510 5407317 0 0 0 0 0 0 0 0 0 1947768.7 0 0 0 0 0 0 0 1540465.9 0 2002400.5 0 1972297.5 0 1697641.1 2652562.5 0 0 0 0 0 0 0 1394317.7 0 7751741 0 0 0 0 0 0 0 0 0 0 2772642.2 2704455.5 0 0 10348186.2 0 0 0 0 0 0 0 0 0 0 0 6485071 312335.2 4010655.7 0 0 2451595.9 2847755.2 2280666 0 403.2116_186.6 C02821;C19988 Cortisol 21-acetate;Hydrocortisone acetate;Cortell;Strophanthidin;Corchoside A aglycon M-H;M-H Multiple NA;NA 403.2116 186.6 3;3 403.2338_190.4 0 0 0 0 2227326.5 2467885.7 2395683.8 0 6606779.8 12397964.4 0 2515244 1880806.2 2775997.7 2921099.1 0 3951694.7 2060450.7 0 0 0 0 2485463 0 3516538.4 0 0 0 48429804.3 4493769.7 4013093.1 2398099.2 4973868.7 0 0 3335813.4 4373160.1 0 11106731.3 2315955.6 4193390.7 3042642 4286950 3053301.5 8194946.5 5646455.9 0 17651199.2 0 0 0 0 0 0 17988471.9 0 10767408.7 3412106.2 12371458.9 3650554.6 1476644.9 2270774.6 397187.2 1184036.5 6504.8 386862.2 0 0 25322522.5 12126797.3 1950479 24038368.1 1876773.3 2853675.2 0 0 14536609 212044 1654217.5 1641207.3 6609422.7 298457.3 27040808.7 12709655.6 956844.5 0 1033117 20626767.6 3498791.7 0 343972.7 1912954.1 467793.9 965925.2 0 31436388.4 5438.3 0 0 0 0 0 0 5687014.9 0 248025.1 1627959.2 0 318836.6 0 6931616.9 1501289.6 29943166.4 1905608.1 3590786.1 16598586.8 2451763.7 9365808.6 3991309.6 1523985.4 0 7515773.1 16938927.2 0 18022941.7 8927.9 5662233.3 13733527.9 0 0 0 0 16070166 5147434.7 0 3722408.4 0 5769011.1 4201720.8 512099.3 0 18083733 0 21390820.9 959489.8 0 0 0 0 0 0 0 1331331.1 0 1272801.7 12906556.1 0 5131465.3 2447535 21718485.1 33637114.5 3552543.1 0 0 0 0 1687474.5 0 3979254.1 3015223.5 2379440.5 1630404.3 37572657.4 0 0 7232592.8 575346.3 1582824.4 0 4550939 2777318.9 1235746 1790182.2 8248007.1 414251.9 3517784.5 0 2692243.3 1756766.6 10647282 13291410.7 5672179.5 2030056.3 0 1051422.6 1250843.5 0 0 0 0 0 0 1621744.1 1631623 2811060.4 3871099.8 2703776.4 3303593.1 2302474.7 0 14696802.5 5050431.5 0 5355942.9 1167788.5 19363619.2 3156270.9 2852556.1 6753303.1 3179790.2 0 3426419.2 0 0 2443525.4 12581163.9 3239243.1 2883948.6 2509245.6 0 1639737.4 1476550.9 45952054.5 1694421.2 0 3246205.3 0 21064697.7 6818181.3 3713674.9 0 4073864.1 2659532.4 0 0 0 0 403.2338_190.4 - - - - - 403.2338 190.4 4 403.2521_269.8 9462924.9 4404059.9 6221284 5378472.6 5010182.1 0 0 0 5314398.9 8384316.8 10877343 5421993.6 3844539.2 3335683.2 7389643.6 6990073.1 6061902.8 2736184.8 0 9608795.7 8216888.9 0 2653443.3 0 9868291.1 4207961.8 22893007.3 0 0 12391694.5 4661170.5 4162786.7 11155522.3 6934502.5 0 0 6047387.7 0 3372119.3 21091046.6 2501825.5 10582112 9843997.5 11137582.1 12919699.4 4279344.5 0 3640947 0 0 0 3903080.1 4038327.2 8714279.8 0 0 0 0 6656379.8 0 4168761.7 6607373.8 0 3498848 3102555.1 12555826.5 3036494.2 3172254.7 8198757.3 10373489 0 0 0 14482760.6 0 4650037.2 7785084.5 20730412.2 10401606.5 12014258.6 0 4795685.4 6021489.9 3652785.3 7033995.8 2112005.3 0 5775424.4 0 0 0 4923260.1 0 5582587.2 16996322 0 9993542.9 5388794.3 0 0 2495544.8 0 2723794.5 0 9418388.9 5954919.4 11716525.2 0 10405509.4 9982375.9 4839417.2 0 13843574.1 0 12037698.3 1036003.2 15122605.2 8959986.9 6813600.8 10803297.5 224600.7 9829585.6 7752716.4 2451401.3 8879268.2 12807198.5 0 0 6910563.7 4458089.3 0 9516959.2 3411123 1422072.3 0 4750282 0 3681811.3 14665373 18426054.2 0 0 0 0 9749920.6 6637478.4 6002074.3 3402402.2 3371201 3457311.8 0 0 5086265.2 1606549.1 10841679.2 12518379.3 0 3162505.6 0 5922015.7 0 0 10954436.1 18402356.4 6387780.9 0 10008215.7 10320480.1 0 0 10022779.9 0 0 0 7786571.7 0 7710266 8021804.2 0 2370146.4 1417808.8 2157868.5 10504045.7 10984637.5 12395063.6 3002661.1 14930171.3 2097416.9 11519076.7 0 945427.6 4719003.6 6020295.7 0 5076815.1 7136695.7 16243889.7 0 9779814.9 0 8986241.4 0 11560001.6 6958590.4 2944665.1 4943740.9 0 0 4214889.7 6336679.5 3661568.2 9109605.5 9286707.6 5802413.8 10999372.4 7581663.4 8033006.1 10415238.6 0 4091526.3 22504284.3 6900414.5 5537529.8 4035123.7 13001659.3 6130080.1 9806795.7 0 6800719.5 0 21304622.2 4030108.8 4096540.8 4446445.4 0 4480599.7 0 6784837 9882137.8 7498522.2 0 1515786.3 15709180.4 9686285.8 4122951.4 0 4715924.2 403.2521_269.8 C07074;C15568 Lovastatin;7alpha12alpha-Dihydroxy-3-oxochol-4-enoate M-H;M-H Multiple InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N;InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-N 403.2521 269.8 3;3 403.2694_208.3 0 3666071.2 1562396.4 0 2174472.6 0 0 2991392.6 2226979.1 1802212.3 4274912.5 2853233.2 2644504.9 2339805.7 1783575 3565567.9 2327389 2187917.7 0 2377978 3498070.9 0 2912593.5 4640906.8 0 5312087.2 0 0 0 3983305.2 5433035.8 3182336.1 0 0 2377085.8 2416659 6651472.5 0 2398964.7 9105708.2 2640090.3 2848751.7 2874097.7 2758360.4 7090766.6 0 0 0 0 0 5113233.1 0 677158.9 1528438.5 3308833.2 0 3503512.7 0 0 2682920.5 1891840.8 0 2826698.3 2886683.5 3477764.8 3352527.6 1648570 3593617.1 0 4009259.5 1983349.8 0 5006184 3338382.5 0 0 0 4226498.6 6781585.4 0 4192598.2 1694732 4113436.3 4641784 0 0 2339506.4 4327343.8 11621969.8 0 2660987.7 1531589.3 2807623.3 6127456.3 3965711.9 0 3581896.5 2648322.2 0 0 0 2650321.4 1246137.4 4628178.7 3411826 7620963.7 0 0 5409008.4 0 0 7215048 0 3376149 0 1535520.9 0 5482624.1 0 2972353.8 0 2625317.2 0 1379085.7 2168166.3 0 2379353 0 0 0 0 3718936.6 0 0 0 6577453.9 0 1283641.5 0 0 0 0 0 0 3356167.5 1851297.8 0 0 0 0 0 0 8144938.2 4051450.7 1653790.6 5460219.4 0 4993447.6 5402801.1 850211 0 0 0 0 0 3040056.8 5654372.6 0 3310740.1 0 3304528 0 0 0 0 0 0 0 0 0 0 0 0 3528007.6 1195160.8 0 3288127.5 0 0 0 0 5431037.2 2894134.3 0 1360384.5 0 2829237.8 1421905.4 0 0 0 0 0 1655410.7 0 0 0 0 0 0 0 0 0 3453796.5 2107942 2617954.6 0 3120239.5 0 0 0 0 0 3348233.3 2266622.5 7350478 0 3932111.5 2486901.6 3450703.6 0 2422218.4 3813956.5 2170904 2002763.7 0 0 9123884.1 5369604.1 3455858.7 0 0 0 1916159.9 2080659.3 7511363.8 1901210 403.2694_208.3 - - - - - 403.2694 208.3 4 403.2883_210.7 0 0 0 0 7201154.8 6882233.6 7762872.1 6868731.8 7344446.4 5581321.9 0 7353389.2 6677860.8 7001263.2 1343650.6 0 4978252.8 6331500.5 0 3219033.9 5071989.5 0 6463383 0 0 0 3928225.1 0 0 0 5176149.3 2962522.7 0 0 5277659.1 0 0 0 0 0 3711784 3612566.9 1493646.2 4961594.8 3410617.9 0 0 4311260 0 0 0 0 5670476.3 4221621.5 4956454.5 0 0 0 4851318.3 0 5629803.4 0 0 7104848.6 4195359.1 0 2833527.8 6473451.4 0 4526020.6 0 0 5241523.3 0 0 0 0 4148876.4 0 0 0 6454351 4239954.3 6522943.3 0 3265708 0 0 0 0 0 3793413.8 2573585.9 0 0 0 1777196.1 1200107.6 0 0 0 0 4274507.4 0 1081925.5 3885437.9 0 0 1600707.1 0 3925209.4 0 0 3517687.5 0 5781593.3 0 0 0 0 328639.8 1435581.5 0 2113419 5100159.7 0 6096423.8 0 0 0 0 0 0 0 0 5873650 0 9107522.3 0 0 0 0 0 0 3191571.5 5621339 0 3395900.2 0 0 0 0 0 3856098.8 3192977.2 0 0 3096260.6 0 3096954.6 22681058 0 0 0 0 0 0 0 0 0 0 0 8562155.9 0 2191906.7 0 0 0 0 0 0 0 2941686.6 0 3621452.8 0 0 0 0 0 0 3728908 2433703 0 3620936.4 2720696.8 0 3548329.8 0 0 0 0 0 6182539.2 0 0 0 0 0 0 6072087.7 0 0 2864344 5904192.1 5605750.1 4401080 0 0 0 0 0 0 0 0 0 0 0 4233699.8 0 0 5056183.6 3634809.5 5876602.8 8256345 0 2017394.5 0 0 6339697.1 0 434888.3 0 2199573 2373126.4 0 4795841.9 403.2883_210.7 C14624 Androstane-317-diol dipropionate;5alpha-Androstane-3alpha17beta-diol dipropionate M-H Unique NA 403.2883 210.7 3 403.2962_259.1 25325475.6 5186985.6 6861591.7 6025276.1 3784361.3 3126161.8 2862814.4 3608117.9 3348267.2 0 0 3448960.5 2937898.7 5126282.6 4961753.8 0 1692554.9 3194310.9 0 5816146.9 0 0 4531797.9 0 0 6103817.3 5697330.2 0 0 0 1426430 4742516.5 0 0 4882021.5 3989503.9 4604156.2 0 4311659.2 5494895.3 5666925.4 0 4727007.9 4967658 1751080.8 6076730.5 0 8538431.7 5635801 11728043.2 0 2865051.9 4263573.8 4619480.8 4082006.4 0 14819580.5 0 2994641.3 0 1935566.2 8885210.6 0 2659045.2 2125255.6 2578130.4 6935503.1 4878979.5 0 6604066.3 10928330.6 0 0 17074710 12690559.3 0 0 2199731.5 7782434.3 3349578.7 0 2932190.1 1673457.6 3439171.3 0 1777204.9 0 2492741 6471217.9 0 0 3070696 1212116.7 0 0 0 12457332.3 4166418.2 0 0 0 0 4681667.7 0 5978831.8 5831283.3 0 0 2481250.6 0 2146960 0 0 0 0 1771158.2 0 4372290.3 5068565.2 0 5155630.1 3039825.2 3545044.6 5141421.8 1711073.6 20778154.9 0 8510035.7 2298644.3 0 5107618.4 0 0 0 0 3399412.7 0 0 0 0 5731071.3 8136433.8 0 2721509 0 12576010.7 5116519.7 0 2262911 0 0 0 7483064.7 2970863.2 0 0 0 2235784.6 0 2833788 0 0 0 0 0 0 0 15232365.9 9865778.8 0 0 0 0 9988384.3 4855528.9 0 0 4093894.3 0 7817214.6 2786774 1395290.3 0 0 3055405.4 11011144.6 0 0 10434101.6 0 0 1556130.8 3719294.1 0 518340.2 1338096.5 4716613.1 0 0 7312770.4 0 3399254.8 5254639 0 0 0 0 0 14960719 0 0 0 0 0 2336529.3 0 0 0 0 0 0 0 0 3490153.5 0 5256661.4 0 0 0 16347301.3 0 6426583.6 1396294.5 1088423.3 0 0 0 4095107.9 0 6055732.9 2946270.9 0 0 2853642.7 0 0 5925177.5 403.2962_259.1 C05107;C15357 7-Dehydrodesmosterol;Cholesta-5724-triene-3beta-ol;Cholesta-35-dien-7-one M+Na-2H;M+Na-2H Multiple InChIKey=RUSSPKPUXDSHNC-DDPQNLDTSA-N;NA 403.2962 259.1 4;4 403.3064_278.8 11101667216 12539969595 12002274330 11991179144 12556898583 14626015598 13325021769 14356148816 16025020265 15213060879 14555241757 14929085868 16352079529 15996782980 16031994900 17945541352 15940977953 16115725154 17748321794 16249886511 17485106151 18219531531 17743759481 18116108232 18993415169 16498012787 16330698102 20134079584 20769580718 17372396512 19913177491 17984838521 17519949814 17974267180 15632408460 18368939091 19603433127 19746788595 19286249180 18078934093 20889084529 19003499257 19680778048 19040131001 19408860767 20509794549 19255637457 18624872795 18572751209 18877877979 19058347254 15462403491 12478903708 12698569035 19238020194 17347016139 17774453941 18924375379 18890655017 16293118749 17753567098 19454383075 17255548804 20126495489 16374756750 19476147260 16264257287 18116924081 17079180905 18353359947 18967051457 17758588539 18700624006 18153710826 15761310869 15361714198 17715523202 18860962274 18585626508 19747580310 21514546815 16788334895 21057999900 15862520179 14429189058 14273798127 16244392164 15320101277 21737110788 16885070852 20506017763 18637913356 17595911032 19597528806 18581063800 15857098547 18813938625 12901132967 12419043775 12775024782 16771669977 15270418130 15151836446 18504672793 17526515397 17028391341 17811612978 17436158353 17149215652 18057468071 18652893624 17888789464 17336705070 18051912508 17189970841 16667872866 17596971162 18041354730 17629003552 17188499467 19301621464 17594527718 16924867228 15219876369 17133092618 17186893795 14384901441 18274731786 18807944310 17650669439 17424640853 17112895339 16857050396 17780304761 17955839970 23784424307 19509788985 7337753492 17958115907 16812786959 18074314058 17431895044 19204066691 18746298401 19609395253 17531409270 17506548289 17328867748 16438402420 11700696895 9274876145 11817028030 19927833438 20205848590 17223896726 18672933513 19702852273 18068485067 19301615037 18625059373 18059076816 17143270872 18302542160 18409451164 18830144947 15075581237 19281849786 19260000136 17952078405 18783901594 17113321011 16972591978 18242641335 13741203449 15657816401 19160785268 17184884185 19068423285 17512055058 16309393083 16892009442 18539332136 17663120479 18792103714 17478283860 19585978048 19913543826 17685816060 16291866725 17380915289 18209845824 19869443477 16260252676 16075800102 19644377200 17572304269 19115078308 11000590934 12370016253 17139823559 14453118203 14938565001 18137649470 17397210390 17683748810 18860811221 17618108897 18647758655 18286077659 20279994448 19271416179 17429534013 17307806550 19051804963 18016623939 17850110912 15887994248 18312109375 18595537404 18744940519 16925128461 16265357752 15499277765 15812287491 17100149483 16396760428 18012037469 16831424430 18863769168 17576924012 18027831214 17942738366 18857356695 16760357882 4244066380 16154573408 21241731897 17716940108 17139127021 17315920558 19670816130 18077195427 18691876400 13361289428 13299882261 16481704776 18556225787 403.3064_278.8 C18940 Glyodin;Glyodin acetate M+Cl Unique NA 403.3064 278.8 4 403.3574_279.6 0 0 0 0 12511037.1 17821861.6 0 0 11441984.5 0 0 0 40200104.1 26185927 0 0 14187398.1 0 0 0 0 0 23393789.4 0 0 0 8971166.1 0 0 0 20561253.7 21338049.2 0 0 0 0 0 0 0 0 20356176.7 0 31230550.8 31287171.6 35533368.7 11180939.9 0 0 0 0 0 0 24287869.1 0 0 0 0 0 0 0 10142082.5 0 0 14104497.6 19758234.3 0 0 0 0 0 0 0 0 0 0 18877327.1 0 0 0 26502635.1 0 24527001 40416077.9 18441740.5 0 21233890.3 0 0 0 0 0 46653546.1 30118453.5 0 0 0 0 0 0 0 21765130.3 0 21124306.8 0 23001728 46693141 0 0 20357533.6 0 9218163.7 0 0 0 0 20528992.6 0 24344590.5 0 0 21898022.5 31957937.7 17308762.4 14375919.1 13994917.7 0 0 0 21846095.2 0 0 0 0 0 0 38593513.1 0 6305226.9 0 0 0 32230522.9 0 0 27966235.1 25009175.3 17984575.4 0 0 0 0 0 0 23262171 11483977.5 0 0 25505501.1 0 22875642.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9428679.5 0 8991417.9 22037127.2 0 0 13592285.8 42088485.6 0 0 30364858.9 11710495.1 18381126.4 32557648.9 26733623.6 0 12125385.4 47563728.6 29031417.3 0 21824756.2 27537263.4 23752096.2 0 0 0 0 0 0 0 17449922.2 0 6385802.4 0 14470159.7 0 25954723.9 15399362.9 0 29634601.6 33222792.5 20140076.9 12389973.6 22518063.3 0 13455818.4 0 0 27562027.6 0 0 0 0 0 16338885.9 0 0 0 0 34037027 0 32201015.1 27064545.2 21545453.7 0 6340111.1 0 38084146.3 0 40048356 0 0 19938567.9 403.3574_279.6 C05424;C05452 5alpha-Cholestan-5alpha6beta-diol;3alpha7alpha-Dihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha-diol M-H;M-H Multiple NA;InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N 403.3574 279.6 3;3 403.4054_277.8 1482044.9 0 0 1369098.3 0 0 2707173 0 0 1380004.5 1537511.4 0 1902958 0 2462400.4 0 0 0 0 1447297.4 0 0 0 3223199.2 2160237.3 2671727.5 0 0 0 0 0 0 0 0 0 0 0 2564246.2 0 0 0 3267434.3 0 0 0 0 1990854.8 0 2877427.8 3037125.4 0 2000801.3 2089125 1880614.3 1769976.8 0 2892783.4 0 0 3859931.5 1543860.2 3164479 1668857.4 0 1538818.2 2376841 1865345.3 0 1758468.3 0 0 0 4045306.4 3364187.9 0 2467512.8 0 0 2648459.8 3889264.3 0 0 2491286.8 1300592.5 1990475.1 0 2477237.3 1551019.7 2372142.6 1828273.1 3090511.3 1770058.3 0 3148008.5 0 0 2364093.4 1974260.8 0 2397237.8 2050730.4 2651541.2 1454608.4 2924741 0 3054099.5 0 2937008.1 0 0 3000769.2 0 2254331.8 2381136.1 0 3108943.2 3002221.4 3509748.8 0 0 0 0 0 0 1164601.9 0 0 1647928.9 0 1387381.3 3000602.9 0 0 0 0 0 0 0 0 0 2055933.5 0 2551661.2 0 1608406.1 1207205.5 1798978.8 0 1414537.8 0 0 0 0 0 0 0 0 0 0 3304654.7 0 0 0 0 0 0 2157970.2 2746663.8 0 0 1548908.9 0 0 0 0 1925165.7 0 0 1981884.5 0 1532507.2 0 0 2225698.6 0 0 0 1890803 0 0 0 2802990.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3276968.3 0 0 1927890.1 2451572.4 0 0 0 0 1880337.1 0 0 0 2015295.4 0 0 0 0 0 2334274 0 0 0 1757554.5 0 3338253.4 0 0 0 1605849.3 0 0 1656174.5 403.4054_277.8 - - - - - 403.4054 277.8 4 403.4527_278.4 78773827.2 93923095.8 93981073.9 91545018.9 97683885.9 107923313.3 102020462.5 101939502.3 113956221.3 118052499.7 104692975.1 111066177.3 122474924.8 112050770.8 125368128.2 125029828 113448800.2 128131383.9 131561333.1 121924202.7 138409670.7 144873564.3 138510259.1 140122197.6 133653889.5 122569142.8 126986496.6 156391932 150073921 135626763.2 150858084.3 137168228.8 134705186.9 140137074.2 128800208.2 139790260.8 154303990.7 146559827.9 146601733.9 119417394.1 162261805.3 143624093.1 150625586.2 132446533.8 144918317.1 161166618.6 151559106.5 140017567.4 145995781.9 141372090.5 148827387.8 114363102 94012724.1 95270702.5 145170585.3 131067322.9 137112292.4 147114911.7 144200524.9 123388227.7 134225587.8 134674558.4 130113922.6 151140544.6 123699203 148558982.4 112186438.7 103024959.6 129512952.1 140818044.9 149244559.5 134808008.9 143515002.9 130110434.8 123335164.1 100662275.4 124563453.4 138108386.1 145816645.9 154937027.9 157633270 121408347.6 161596663.9 115111313.7 111590680.7 111735580.2 126314874.2 108266601.3 164121497.7 122953056.2 162083239.6 145778649 139061628.7 156591907.3 148337318.6 128569686.5 152868752.5 102744147 103368965 103842206.4 126899297.4 115027958.2 114180737.2 142721476.4 135741322.9 129268351.1 137842980.5 133754652.1 132613115.9 141293433.9 139757014 139001803.5 133579988.1 139552249.6 131470547.9 127583298 134457873.3 139343530.8 128350968.7 120002645.1 146933399.8 133037310.4 122674012.3 113257775.6 129003562.5 129013606.3 107823889.2 130457765.5 142442942.9 132624790.1 129458682.5 127928696.7 125727882.2 131680474.7 134506487.6 176150132.6 146926195.7 51488437.4 123746071.8 133591956.2 145519777.7 139761610.4 152224318.9 148768392.7 157089815.9 139753199.5 139959101.8 133566111.9 125055991.6 96181270.4 77023634.8 92171916.9 160374262.4 163354480.5 140906325.4 150750642 160764846.7 146041229.6 145133451.5 152475251.2 126743188.5 137531450.2 146267505.1 148369872.6 149647463.7 121221170.6 141340886.8 150600828.1 141794623 129348875.6 120021571.3 108539545.9 122287141.9 102359783.3 118471671.6 143773535.6 127339972.7 145480487.8 134478293.1 124451180.5 119774688.4 140734531.1 134254245.2 134505664.5 134136583.2 149053453 153430201.9 133693004.4 123943685.3 125955172.5 130233709.9 133550135 121827131.9 122554608.2 150372256.9 134217147.2 136833294 82582717.7 83552927.6 137800346.4 111389554.5 101453044.4 121723390.7 110331959.6 133773886.7 126213574.8 141559625.7 134310772.9 145582402.2 160911247.9 142355788.3 120257349.9 128326377.3 118960252.6 128583278.8 141663459.2 128694905.9 148882669.5 149010477.1 150916007.7 136064301.9 131007846.3 125040698.9 125925535.6 136939952.3 121501832.7 142121618.3 132574387.8 140991071.2 138164320.4 142502725.1 139891297.3 127722719.6 111986152.1 34601262.2 125495254.5 164202928.9 129984804.7 133180238.4 134074124.4 153136106.6 132976482.2 138406719.7 98388466.5 104122161.5 120299888.7 144393964.6 403.4527_278.4 - - - - - 403.4527 278.4 4 403.8675_147.1 277663.8 36526.2 156295.6 0 654536.3 554739 469218.3 786548.4 882986.6 382995.8 330044.6 963563.4 922442.1 656260.8 259032.8 551499.9 1054003.7 634756.3 282879.5 848348.1 782528.3 809239.7 679030.6 387222 553598.9 0 0 510970.6 606031.4 539297.4 970203.7 716224.3 909784.7 917618.8 709758.2 781823.3 554747.9 836897.2 871364.7 815369 827815.8 808469.6 329378.6 694650.9 591814.1 519831.2 823495.9 666837 0 0 0 0 0 0 783179.9 425083.9 725454 545067.3 531201.1 251195.7 809714 319690.2 88967.3 390723.6 555380.2 204770.1 511609.4 730883 327025.3 517621.9 621296.3 745598.8 946412.6 333933.9 0 0 545814.5 560336.7 856465.9 365059.3 514482.6 495919.9 361167.3 994520.9 605572.4 854920.5 940427.2 859201.8 603419.4 1083578.1 609952.2 868835.7 985695.6 959792.7 927321.6 596071.9 980543.9 0 0 0 0 0 257048.2 437550.2 523016.1 595973.5 536470 635031.4 633848.7 538980.8 570201.2 493037 605036.3 575098.4 535265.9 671050.6 615904.5 666926.4 630245.1 675337.4 650792.5 577913.3 708298.7 322569.3 644536.9 717945.1 912994.5 713555.1 715737.5 679588.8 692450.6 668002.2 574152.1 613030.7 658811.6 520607.3 670481.8 1586767.9 690925.6 644906.8 691310.8 713267.2 686506.5 758354.4 637275 471974.4 0 0 0 0 143118.1 88459.1 787539.9 815017 745895.9 777600.8 1000571.2 901181.8 970795.4 760809.5 806524.3 875371 927795.7 883470.5 607805 1296740.9 835041.9 913206.2 789371 703702.2 942364.5 826328.9 888782.4 0 375642.8 445067.3 777705.1 275727.1 569617.1 547267.2 481961.5 607754 658664.6 772079.2 714268.8 900962.8 642644.1 827745.4 611359.2 582707.5 711999.2 405328.8 526865.8 98296.1 535289.4 536231.4 0 411319.9 110025 286852.2 166998.8 296055.6 541042.9 801124.4 731161.4 512151.4 690232.5 469487.3 488102.5 595952.3 611825.9 506009 425809.1 354480.5 597138.4 577258.5 602017.3 378035.2 740296.9 693538.8 523766.7 697002.8 144524.5 0 667578.8 570411.7 590918.7 689547.9 827330 753064.7 768063.1 813870.3 892910.6 786612.2 2028090 1014550.2 754057.5 745319.9 794052 856339.9 847394.2 883756.5 775191.8 420618.1 438511.6 381282.5 851727.5 403.8675_147.1 - - - - - 403.8675 147.1 4 403.9505_32.8 0 9162015.1 7881768.7 7156621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7621025.9 5033751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6506709.5 5199635.1 7225041.7 8722988.2 8942851.5 6194036.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8408199.5 5016427.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7020491.6 5272215.9 5417503.8 5529562.4 5130323.5 4833292.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6692640.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9108557.8 6580657.7 6630086.6 5182226.3 5601075 4471792.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8291543.4 5698384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8773516 7340116.5 6033664.8 6533692.3 4894376.2 5128893.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7049611.4 5996561.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9018792.3 6597564.5 5886553.3 0 403.9505_32.8 - - - - - 403.9505 32.8 4 404.108_250.5 2024290.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264560.5 0 0 0 0 936233.7 0 0 0 0 0 0 0 1359723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681992.1 829037.5 0 0 679627.3 0 782024.4 0 802751.2 0 1206177.9 0 0 0 0 0 0 0 853239.8 385233.9 0 1231119 0 0 0 0 0 0 1079447.5 0 481144.5 863064.5 0 1596886.5 0 0 438317.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495902.3 887061.1 785031.2 0 924568 1014053.3 0 0 0 593836 0 627307 1048304 922244.1 727864 682807.3 0 889962 849718 0 0 1251270.5 0 812459.8 870851.5 565958.8 824865.8 0 771012.1 0 2833393.5 1509137.9 762459.5 0 0 0 277724.7 0 0 0 0 731967.3 722602.1 693164.2 0 1604540.5 0 0 0 0 602401.4 0 0 0 0 0 0 0 0 614657.7 0 0 0 0 0 0 0 0 0 685854.3 0 0 0 494689.7 0 0 897895.1 1931390.1 0 0 0 0 517333.4 834610.3 1135422.5 404.108_250.5 C09324;C09462;C09619;C10609;C10990;C11029;C13799 ()-Adlumine;(-)-alpha-Hydrastine;Rhoeadine;Phyllospadine;Flumiclorac pentyl;S-23031;Fluazifop butyl;()-Hydrastine;()-beta-Hydrastine M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N;NA;NA 404.108 250.5 4;4;4;4;4;4;4 404.1607_278.5 17723997.4 19150692.7 16896961.6 18870027.2 20691400.9 23423671.3 21097902.8 22916916.8 23588629.6 23416608 20725660.3 22779853.7 25755095.1 25417793 25683404.7 27952147.3 25545005.9 23455536.5 27422466.2 25633065.8 27493398.4 29003102.8 28575296.2 29535536.5 31472557.3 26808237.4 26506435.7 31911096.2 31337898.4 25103519.1 30094886.4 27809056.7 28158641.3 28618117.9 37543479.5 27057438.9 32606151.6 31717970.6 29977580.1 27560149.5 33657696.2 30071146.4 32556210.1 31178583.1 30947187.3 31309090.9 29528577.8 30969596.9 26995364 31713406.8 30735982.5 26900551.7 19590544.2 21568573.4 27917653.1 27781498.3 28027975.9 31239998.3 29871702.5 27247906.7 28749144.6 27095499.3 27485668.8 32674688.9 27104623.7 29921989 25877668.2 26597814.9 24357564.2 26671377.9 26859348.7 27544791 30120823 24704631.5 26637561 14048541.1 29883886.7 28211357.8 30554303.6 31849882.3 31149412.9 28474218.5 32092557.7 26491028 23047431 24332062.1 27535101.8 25770113 36642765.2 27539037.1 35628513 31271775.6 30519696 31163886.9 29875865.9 27464362 32483271 13724663.8 23975550.4 23290825.8 26716660.3 24927589.6 24385683 29790404.2 28575026.5 27942726.9 27470872.3 28448260.3 27670625.2 28539224.8 29545814.6 29413208.7 28071400.4 29226532.9 27034045.2 25505542.4 26133290.6 24952557.5 28079137.7 27360890.4 29417489.7 27683992.6 25915639.2 23540555.5 26565973.3 26435928.1 22556276.2 28576844.5 29099382.8 27882625.2 27145070.2 26100796.4 26362004.1 27768509 27726546.6 38411581 30716232.3 10042257.1 27916409 28130926.8 30850254.2 29521024 32391421 32073641.3 33268967.8 29796351.7 30729230.3 29979566.4 28431559.2 21080830.5 17628054.8 21230106.8 34423551.5 35201605.1 45572165.4 31238405.3 32201431.2 30206424.9 31859225.1 30936976.6 29980567.9 28747762.6 30271745.1 26638998 30039288 24361690.2 28756408.9 29681400.9 28176658.1 25346188 24405789.2 23390826.6 24579791.9 21776393.9 25359786.6 28708214 26328197.4 29379652.1 26565201.2 25066776.6 25901448.8 28726926.9 26619977 28459424.7 26712358.8 30038586.9 31476363.5 28009284.6 25847851.6 26994738.9 28183222.3 28456964.2 24498442.2 24945254.3 30686300.3 27300571.7 31156238.1 19581887.6 20157020 30409194.3 24246639.3 24034947.9 27744984.2 22298300.3 26255417.8 27446354.2 29711987.8 30610242.6 31362309 30795419.7 30381563.7 28788498.7 25271705.8 27007615.8 29805453.2 29790590.1 25798918.6 31970257.7 31943357.5 30518193.5 23850875 25314403 25448447.3 25172447.1 25603376.9 24684103.3 30324794.1 27340134.4 31425525.6 28492732.2 29123145.4 27110345.8 29820270.2 26537281 8063153.5 24871394.1 35395475.6 27949100.5 20753647.8 27927638.6 32655213.8 29030092.3 30903372 20856593.4 21534520.8 26149506.4 31079953.3 404.1607_278.5 C10511 Osajin M_[-0] Unique NA 404.1607 278.5 2 404.2136_108.1 0 0 0 301617.4 0 0 0 0 0 0 952287.9 0 0 0 0 0 0 0 394076.1 0 0 0 0 206398.6 0 216287.7 0 0 0 944410.7 0 0 155466 0 0 288246.4 214854.8 0 0 0 0 0 0 0 0 0 0 0 257889.8 249460.9 0 0 180372.1 468756.5 0 0 0 132422.1 0 0 0 501727.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216922.4 0 0 0 0 0 0 0 0 0 0 227667.2 0 0 0 0 0 458999.7 0 527415.2 400442.3 394082.1 317163.5 0 0 48057.9 0 0 0 0 0 0 0 0 307760.3 0 221358.6 458747.9 0 0 0 482780.7 0 318667 0 0 0 0 43396 0 0 55742.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558426.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501598.7 0 0 0 307464.5 0 0 0 0 312544.8 0 249569.3 79344 0 0 0 0 0 0 0 0 0 17805.3 0 0 0 0 0 0 0 0 0 523176.7 0 491365 0 209483.1 156990.1 0 0 0 0 0 0 0 217007.6 0 0 0 0 0 0 0 0 0 0 0 0 366113 0 0 0 553746 0 0 0 0 0 0 0 0 0 0 0 613196 0 0 0 0 0 348434.9 413717.3 0 404.2136_108.1 C08930;C08941 Azukisaponin III;Dianoside A M-2H;M-2H Multiple NA;NA 404.2136 108.1 4;4 404.215_184.2 0 0 3660956.6 0 0 0 0 0 0 0 2338958.3 0 0 0 0 0 0 0 704674.7 0 0 0 0 762875.7 0 188142 0 0 0 1084713.3 0 0 1556681.3 0 0 1330939.9 1882752.8 0 0 0 0 0 0 0 0 0 0 0 213465.2 0 188644.4 0 0 0 0 0 687953.5 1132104.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3184301.6 0 0 0 0 0 0 0 0 0 0 1041072.5 0 0 0 0 0 0 0 196717.4 141879.8 0 3034702.6 0 1195542.6 599666 0 0 0 0 0 0 0 0 1199707.8 0 843677.7 955782.6 0 0 0 0 0 2778698.9 0 0 0 2358029.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126411.3 598539.6 0 0 0 0 0 0 0 0 0 0 0 0 1686725.2 0 1099097.5 0 0 0 268050.9 0 0 0 0 0 0 3177146.6 1167528.7 0 0 0 0 0 0 0 0 0 608366.6 0 0 0 0 0 0 0 374375.5 1990926.7 0 0 540923.9 816281.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1339965.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1406683.5 0 0 0 0 459313.3 0 404.215_184.2 C08930;C08941 Azukisaponin III;Dianoside A M-2H;M-2H Multiple NA;NA 404.215 184.2 4;4 404.2397_189.3 0 7068592.2 6820547.8 7408246.1 0 0 0 0 761071.4 1516649.9 2341149.7 0 0 0 0 0 386345.6 0 4018806 0 0 0 0 3127284.3 0 7729393.5 7711781.8 1319887.1 7927455.6 4916685.6 206026.2 0 3703507.6 0 0 3389233 2322061.5 0 1530943.5 0 191989.5 45031.8 0 0 1008654.5 0 0 2596852.9 5858144.5 5839370.2 7135524.8 8104878.9 7398682 7300556.1 4189906.8 0 1801502.8 0 3982954.4 1049906.9 596255.3 3413616.9 0 343718 157372.4 0 0 0 6325989.3 3090018.2 3057405.8 3488192.8 801915.7 905116.8 7083114.5 8232408.9 3655420.1 0 289588.4 800208 3512238.9 0 6797661.7 3325971 714543.3 134442.4 695834.3 5533401.8 1000297.5 684102.2 166364 2379108.8 174491.4 318831.5 0 7755175.6 0 5911477.8 5823423.6 7043403.1 8778236.5 5522616.6 8132533.8 1368411.9 0 0 686195.5 258177.7 0 0 1488878.6 642241.4 6217834.1 650426.9 2230575.1 3254091.7 2654848.6 5181441.4 1018942.5 0 0 5585743 1788994.3 6252933.7 3803616.1 0 1094394.2 3123719.9 1616270.6 0 0 1486380.2 3417028.7 1611044 0 0 233908.9 0 1259875.6 0 181629.7 3528375.4 0 4203299.8 0 0 6618247.1 7090256.4 7119969.2 5749419.8 4717633.4 4334707.4 783144.4 2825735.7 0 3502304.9 1270055.4 1707865.7 965541.3 4312926.9 11676708.5 1606691.6 1662161 0 2690090.1 0 821596.3 0 3001687.3 1366358.3 0 0 13566013.7 4555608.8 4286720.4 3082488.7 1640555.8 0 1672523.1 1385638.3 1570745.8 942682.1 0 2370716 0 872416.4 0 1289812.2 0 3035507.3 3698584 1928711.3 1621996.2 0 0 0 5064670.4 6213626.9 5413506.4 5276059.7 4823402.6 4555779.8 0 0 0 1027413.8 587918.9 0 867788.1 2074481.1 3721257.2 1191072.1 0 1424057.5 0 4826687.2 597770.9 0 1533206.2 0 0 593392.4 6829410.4 6400539.2 478820.9 2169618.5 3485044.8 560748.8 0 0 0 0 11777610.1 0 0 1220815 0 4978803.3 2625566.1 0 0 642218.5 0 5121972.7 5248324.8 6067458.5 0 404.2397_189.3 C13788 UCL 1608 M-H Unique NA 404.2397 189.3 3 404.256_269.2 0 0 0 2245461.7 0 0 0 0 0 0 0 0 0 0 734424.2 523594.2 1236583.6 0 0 2672072.6 1632832.7 0 0 248758.8 1284891.3 443985.8 734025.1 0 0 2470268.9 872739.6 0 2231129.3 1296629.1 0 755578.7 1309657.3 672610.6 0 1772913.2 0 682209.7 1237970.9 1155702.4 1957752.3 0 1781511.4 787653.9 596651.1 660216.8 584351.6 625575.4 398241.5 1455937.5 2906409 0 888039.6 0 1577021.4 399675.4 463396.7 571609.7 290322.3 0 0 1537523.1 0 1394015.5 745323.9 1590022.9 834337.8 904349 0 2117280.1 0 0 0 0 1325604.8 1709791.8 0 1074591.1 1530356.2 998283.5 0 0 520853.3 867324.5 0 0 0 0 683486.7 2383861.7 2337035.4 957417.4 0 0 1170884.5 1367453.3 0 0 595095 703990.7 1793692.9 804063 2773030.1 0 0 941584.8 909598 0 1078430.3 712516.5 1348271.4 0 986948.4 988566.4 3000963 2377886.1 0 3195002.8 0 0 567457.1 0 1429125.5 886846.6 1377444.1 0 0 0 1224000.3 0 0 1223631.1 949805.6 579094.9 790852.3 0 461655.5 0 0 0 985193.3 947355.1 0 0 0 534832.1 755075 902239.6 495998 699979.7 1696586.6 0 1144028.3 1125415.7 0 1233095.8 0 1243173.3 895386.7 3324085.3 1035821.6 1154384.9 711973 1672268.1 0 1041279.1 1491916.5 582225.2 674108.9 410900.4 1050963.8 682121.8 1492046.9 1166762.5 1581444.1 333352.6 869625.2 727834.9 1693911.1 3569819.1 0 1095169.5 1793231.5 1093643 0 3052513.5 0 1231890.9 1318431.6 2023107.4 0 408872 906659.6 1631316.7 721540.7 439059.2 599588 1040255.8 0 1505744.4 327185.8 835979.5 1036508.9 639159.2 1233953.8 470496.2 665572.6 1082282.8 1271296.9 1050424.9 1762696.3 1686833.2 3575880.3 1082600.6 1124216.3 870188.3 3086808.6 838045.2 1535884.9 664648.8 2268015.5 1266804.6 633682.3 1078791.7 1328463.2 0 0 1541885.2 1393725.3 1211425.2 0 1174467.9 0 1882894.1 1500180.9 0 0 1675866.3 2193435 1368928.1 470175.5 211309.3 396978.9 404.256_269.2 C20534 12-Demethyl-1112-dehydropaspaline M-H Unique NA 404.256 269.2 3 404.2654_107.2 0 0 0 0 0 0 0 0 269901.6 757083.4 0 0 0 0 0 0 0 231228.3 370947.2 133033.7 231271.7 676024.7 0 0 163786 0 0 256874.7 554971.4 0 0 0 0 151606.4 235360.9 0 201527.7 0 0 220360.6 0 182761.5 0 0 571735.3 239046.1 0 0 0 0 0 0 0 0 477524.7 0 0 0 0 0 0 0 0 293024.8 182022.7 0 0 0 0 0 0 0 319297.7 428204.9 0 0 0 0 0 0 0 0 219723.2 0 0 0 0 0 372727.6 118839.6 0 0 0 120782.7 0 0 0 0 0 0 0 0 0 0 160692.1 75369.5 0 0 0 310137.7 335275.3 0 0 0 0 438106.6 285622.2 0 485416.7 206310.2 0 0 0 0 0 0 241303.8 0 0 102553.7 0 0 201729.2 0 0 409404.2 0 0 0 0 0 679215.8 0 0 0 0 0 0 0 0 0 0 0 0 161862.6 0 0 0 0 164184.3 0 0 0 0 447351.5 0 0 0 0 0 0 112728.3 0 0 0 0 0 0 510328.1 0 536223.7 0 0 0 0 0 355842 0 127736.3 0 0 0 350197.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152109.2 0 0 0 0 292485 0 0 0 0 0 0 0 0 0 0 413934.5 0 0 0 0 0 0 0 0 0 0 0 0 262566.9 0 0 0 0 0 0 0 0 404.2654_107.2 - - - - - 404.2654 107.2 4 404.3098_278.8 2586257763 2963890637 2927798398 2936062264 3356599806 3759364777 3322120599 3476956102 4045740852 3857443956 3537179276 3496435325 3964760833 4022876985 3846511197 4360773638 3855178924 3783312668 4506917969 4048111502 4234668160 4355108299 4292225475 4390999403 4611570715 3854707380 3944339007 4844774562 4895769848 4204104255 4839709875 4342203927 4252939974 4364242807 3762375836 4456548192 4841969217 4890746512 4676938850 4373738687 5099596870 4693927204 4878722912 4686023972 4751721863 5010610008 4687080342 4540365006 4509747892 4607254727 4629754649 3815820104 3053080604 3098505291 4656502995 4224661143 4303625527 4601452722 4559643481 3953398510 4295878840 4714942965 4196401217 4915465257 3964265310 4718877132 3916304296 4367095651 4131901483 4482940725 4596907046 4300381543 4544202868 4402982252 3807141766 3719136692 4324161978 4543708132 4490847838 4790198493 5205814435 4069982959 5106168849 3879980349 3535385632 3492485733 3979465427 3742504182 5533603472 4143713715 5025535160 4563937872 4327119679 4800166049 4545979295 3911019444 4629747723 3172274486 3047583610 3136297737 4074413629 3717599434 3686967129 4508257823 4275913445 4135639220 4350603600 4253979858 4192595690 4414848168 4541690096 4372941714 4253845857 4427975225 4193575551 4080388567 4293243901 4412710862 4305545339 4189990466 4724694963 4319096540 4143652237 3712446984 4180308600 4197848347 3540684099 4458138602 4576685485 4311975460 4251610013 4166164526 4103363038 4329618873 4375973810 5773506427 4753381356 1781813039 4386061525 4104880985 4409337120 4238227542 4679670864 4554039716 4759446389 4265166239 4249234086 4222458526 4006172945 2880816917 2283908909 2905856176 4928979523 4925174678 4244418267 4533275692 4816034979 4463205272 4753268064 4592415009 4427128817 4226192652 4520319624 4568588191 4627437820 3711333647 4733181619 4738201806 4490094397 4558560558 4221729399 4164278166 4428829667 3359452498 3788137192 4674551416 4144958620 4614501955 4239484572 3938481838 4095774617 4501428614 4253098122 4579048738 4251164161 4742724583 4843668993 4259890171 3937290723 4174493800 4382835552 4739727579 3946030284 3877058968 4729077771 4258943904 4589404146 2679971364 2977776831 4139451807 3475611482 3606406583 4378910025 4201955108 4285942446 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511358.7 591772.3 551586 714637.9 658416.5 560571.7 637771.5 668177.6 705204.8 639380.1 757457.3 750360.8 679751.6 688405.7 686487.8 684172 749233.8 672150.9 823487 625262.7 578648.7 585746.5 571776.5 268754.9 0 666672.6 789758.5 924587.8 1047319.6 1210064.3 598626.2 804397.7 379098.7 755817.7 706395.3 796723.3 677662.5 778350.9 0 508275.9 617758.9 392765.5 819362.5 464055.1 657726.6 717215.5 0 0 905960.8 605095.9 705734.4 0 564291.8 1116001.6 819983.3 682455.6 327754.9 171785.2 646562 369429.9 339080.8 571792.2 794458 799031.7 379550.1 934103.4 646981.4 1617560.5 572656 0 0 0 765110.7 994190 60887.8 1021131.2 773656.8 958092.2 614241.5 848893.4 692260.9 608392.4 521949.6 776919.2 270556.6 0 482879.3 0 761322.5 0 755189.4 1169933.5 1078659.7 750572.6 631447.2 707644 854882.9 636125.1 1055651.3 837563.9 469485.6 1251664.9 485550.1 545037.8 0 0 441500 691804.8 0 521057.9 615843.5 630980.7 201533.8 575260.7 358461 405965.4 0 0 0 0 404.9518_232.3 - - - - - 404.9518 232.3 4 404.9586_32.6 0 7253263 7917548.2 7767345.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6228004.2 6732395 0 0 0 0 0 0 0 0 0 0 0 0 2173437.6 0 0 0 2754636 0 0 0 0 6624678.5 6267201.6 5161652.2 6872532.1 3302122.1 3710544.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4081293.7 0 0 0 0 0 6444785.1 3244797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1813393.6 0 0 0 0 0 0 6359490.2 4845126.3 4546974.7 6482045.7 3857769.4 3889532.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6554025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5371173.2 2126796.3 0 2501334.5 4631128 3696208.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8423586.7 0 0 0 0 0 5052752.5 4408904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5883659 6197630.2 2566432.2 6526357.3 4206963.8 3367491.7 0 0 0 0 0 0 0 0 0 4538410.2 0 0 0 0 0 0 0 0 0 0 8092936.7 4579359.7 0 0 0 0 0 6196863.8 0 0 0 0 0 0 0 0 0 0 0 3358739.9 0 4121934.1 4210745.9 2244572.9 0 404.9586_32.6 C18455 Chlorfenapyr M-H Unique NA 404.9586 32.6 3 405.1625_277.3 0 0 1284229 0 924320.4 1720351 992280.7 1202827.4 2184323.7 1982124.5 0 1239493.7 2829470.5 2637657.3 1197544.8 2115076.8 0 0 3213201.9 0 2523958.8 2093891.5 3103778.7 0 1680173.5 0 0 0 0 0 1633635.8 0 0 1497012.5 0 0 0 0 1705645.3 1028220 2119399.9 2242025.2 2524855.4 1970075.2 1391352.2 2230467.3 1844609.2 1667588.8 1551969.3 0 0 0 2179961.8 1419428.8 2455667 1443309 2639040.3 1662805.2 1683098 1774005.7 2776083.5 0 1680107.4 1495737.3 1970853.4 2460469 0 0 1980902.4 2131955.3 0 0 2039189.1 3216953.6 1752737.7 1716568.1 0 1977753.9 2692486.6 2263408 2335150.3 2366678.3 2416331 1700066.1 1990336.3 1487404.3 2367797.8 737940.3 1207864.9 1101706.8 3078673.2 1280575.9 951585.7 0 2308498.5 0 517127.3 1111704.3 1181812.5 0 0 1805615.2 1691195.9 1629566.8 1850984.4 1470936 2311847.4 1120035.4 1000602.2 1202909.3 1071172 2640865.6 1353525 1082422.7 2857584.1 2016555.1 2687744.1 0 1623244.1 1800859.9 1391503.8 0 1928449.9 1364437.2 2037132.2 0 0 2572423.8 0 1152554.8 1827680.9 3213778.4 861002.7 887047.4 1377936.5 0 2621978.9 0 0 1627294.9 1708536.6 2292798.8 2925725.7 2719205 2369203.1 2088285.8 1891961.4 2427484.1 1896364.2 984900.4 640117 883659.7 1560000.1 2052496.2 2508662.6 1170738.7 1853964.1 1533342 1509581.8 1675403.2 0 1507804.2 1760332 2244415.5 0 1217829.9 1873404.6 1733616.6 1462752.8 1549583.9 0 0 0 2025536.3 0 0 0 2387208.4 2111434.9 2464924 2170160.9 1363545.6 2358395.6 1495930.8 1947276.7 2364298.6 0 1690267.5 2586223.1 2619798.9 2603010.7 3758006.6 1837328.3 3252911.9 2372870.8 2204020.2 0 0 1552529.5 0 0 0 1599650.9 3319622.6 2373259.8 2308415.2 2225952.2 0 1993430.9 0 2538560.1 0 1992666.4 0 1543068.3 0 0 0 986266 1375134.6 1332224.7 1316715.1 0 0 0 2395552.5 0 0 0 1721027.8 3054860.2 2316368.1 0 2434862.8 0 0 0 884616.9 0 1495045 1611938.4 1025137.3 1403654.9 0 0 0 2275695.1 405.1625_277.3 C06914;C09039;C17557 Clindamycin;Aspidodasycarpine;Lonicerin M-H2O-H;M+Cl;M+Cl Multiple InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N;NA;NA 405.1625 277.3 4;4;4 405.1908_50.7 4362302.9 2694230.2 4792455.9 4719930.7 4116341.1 7783340 4445800.7 6931733.9 9450143.5 6991750.1 11824773.7 4618066.3 5512902.3 4832224.5 9865932.4 4624143.9 4982297.5 8494884.2 10910916.4 2572331 6036987.3 9813441.9 3882802.9 6980893.6 4585175.5 4678538.5 3012519.8 7261831.5 9597774 12543545.9 7038481.8 6479769 6222870.1 3690639.2 7688572.2 4796122.8 7185637.4 3509382.6 8299987.4 9669020.1 7566439.7 7765375 10979619.7 5046205.8 7202838 9035097 7741627.3 8712537.7 4403761.9 4510319 4221323.6 3550055.7 4680411.6 4225561 11135452.4 5713903.3 7428659.9 8086817.4 5934848.7 8733165.9 5966398 12582306.5 4212140.1 10551388.5 3252946.4 11361413.8 8340927.5 4242471.6 6744861.6 3141891.2 10572502.9 6088554.2 6571351.4 5953855 5009400.1 5143864.4 2197849.6 6174738.1 5542500.3 5571241.4 9347591.3 4260951.1 7926520.7 7610862.3 6289509.6 6936057.7 7412059.6 7489505.6 8306214.6 3142545.3 7414760.7 9072564.7 4266150.5 6320179.9 10781670.2 3643521.7 4466526.7 4813579.1 5143444.8 4009097.4 3648630.4 4752925.2 1969938 5633226.8 6214551.1 5098834.3 10788283.3 7857523.8 7457547.7 6442462.6 7808600 5455774.6 9740102.1 7568083.4 8329466.2 6424300.4 11034436 767251 7702408.5 6011161.8 6201014.5 9219444.7 9375141.5 5097662 6057272.2 3847989.4 11269446.7 6123082.2 5249205.2 5978089.2 2174033.6 6657936.9 9077266.7 12230408.7 6124426.1 2991984.6 9158126.2 4135839 4990127 6363377.7 6928921.1 8272972.7 4863929.6 8018041.7 9694539.4 4390772.5 5305005.7 5293279.3 3639261.7 4112257.7 4777545.9 4849770.2 5981476.6 5709237.8 6311180.6 2579580.9 5226299.3 5560164 5911860.1 9070781.6 7819070.3 9273169.7 5459794.8 5572411.8 11884298.1 16860370.2 3938373.3 9020703.4 5418876.4 5450452.6 3626217.9 4168272.5 6131389.1 4443147 4992091.4 8190761.6 3861983.2 8555390.7 6856675.9 5631028 5684920.1 9037592.9 7712114.6 8157329.5 5540827.5 6500139.5 9582520.2 8797745.6 4325917.8 5068982.1 7185827.8 4172980.4 11067449.2 6756257.5 8395846.3 4263014.5 6441578.3 6523687.5 4214518.8 4044173.2 5089117.2 5030839.3 8354736.7 9305176.6 5618108.6 7858024.2 5673841.7 935588.9 9655109.6 1776320.3 8320966.9 7150500.1 8997934.8 3462865.9 4198295.4 3541699.3 10711256.4 7133714.9 5714028.9 8757999.6 6835180.5 6416172 4757043.1 4692906.8 9321584.8 8742672.2 10670796.7 3151971.6 6023617 8371209.7 7448000.1 10184458.4 7871910.9 8598467.7 0 6757876.3 3839196.8 11466589 5713667.5 3836919.3 4062895 6821837.3 7825222.9 5052177.1 5268202.8 5026902.6 5218489 405.1908_50.7 C09486;C10753;C17033;C17034;C17052 Isomontanolide;Argentine;Nigakilactone K;Nigakilactone L;Picrasin E M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 405.1908 50.7 3;3;3;3;3 405.2273_83.6 0 250643.2 214446.8 187723.2 0 0 116993.2 0 180850.9 0 0 0 0 40558.5 0 0 0 0 114963.7 0 0 298701.8 143259.6 206224.3 0 67879.3 155271.5 37605.7 301805.5 246908.7 29282.5 0 151225.5 0 121560.3 153166.2 145050.6 0 0 0 0 0 0 0 283398.1 0 0 0 165518.4 162467.7 185898.7 115457.1 180110.3 241708.9 0 0 0 76616.5 0 371238.4 0 162435.7 0 0 0 102111.9 0 0 0 0 93841.7 0 0 0 189877.7 251625.9 0 0 0 0 51804.6 0 69878.7 0 0 180189.9 0 39347.5 263201.6 0 0 99167.6 0 0 22298.4 0 0 189141.3 68837.5 240733.6 230102.1 69382.3 118512.2 0 281181.6 151786 162697.1 0 111776.7 0 0 0 0 0 296541.3 0 209725.3 77087.2 222928.5 0 85179.5 47874.5 0 59444.9 300551.6 0 0 0 131159.6 0 0 232236.1 0 0 191367.7 0 0 0 0 0 40068.4 0 99820.6 0 63040.7 0 143210.2 9363.9 153386.6 255158.4 178369 161629.1 0 178698.9 130923.8 0 0 0 33150.3 0 0 91604.5 49817.7 0 214143.8 0 81268.5 0 321280.4 141016.6 0 0 0 264052.7 171588.9 244790.3 80395.4 0 0 0 0 53570.1 70410.1 0 0 0 0 0 81505.3 0 0 0 0 0 52774.3 72436.6 167616 0 285522 101463.3 189933.7 87272.1 60903 0 0 0 111574.2 0 0 255667.1 0 0 0 0 0 0 0 0 0 0 0 20444.5 131031.3 168571.5 0 0 129222.4 0 380985.4 161619.8 0 135718.2 0 0 0 0 0 236670 97991.4 0 0 0 112724.8 154168 41194.7 266786 0 405.2273_83.6 C04083;C08435 N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine 2M-H;2M-H Multiple NA;NA 405.2273 83.6 4;4 405.2282_198.3 0 4311906.3 6250737.6 4800523.2 0 0 0 0 366521.2 633956.2 16349853.2 0 0 0 2841374.4 0 130739.9 0 4998039.6 0 0 0 0 7436168.1 0 4854088.7 2800968.9 4242773.1 5684224.5 8384575.5 96817.1 0 4451940.5 0 152486.9 3533651.6 4982737.6 0 723634.4 0 122680.1 537887.4 0 0 711068.3 239828.2 0 420030.2 5087192.4 4637905.5 5473063.2 6080065.5 5750838.9 3764952.4 1405007.6 0 695950.1 863401 4278622.9 39007.5 208267.4 16640582.3 0 0 4741915.8 546421.9 0 1090914.7 2608531 2904249.6 2810852.9 2518990.2 124879.6 122061.3 5195302.5 5082199.4 2556134.3 0 0 193677.3 10328302.5 7098613.1 1826332.8 378681 275969.7 101362.6 89901.1 2374319.4 485494.7 0 8909888.1 2122309.3 5732275.8 134714.2 0 3827152.9 0 6693795 5206846.2 5147016.6 5215329.8 5074175.9 5593462.6 535757.4 499790.4 681424.1 0 0 240282.8 0 772853.8 357000.9 2405442.3 319730.9 7008955 2579274.5 5460214.4 10454071.4 810338.6 0 346796 7607890.2 1235700 6366211.2 1579537.4 0 793175 1261930.3 2663372.5 354717.1 9739708.9 833060.7 1186546.4 687141.3 2736261 15728496.3 4723024.1 3781152.5 0 277167.2 292436.6 1908056.8 178045.7 1414571 342686.4 0 4578948.9 5803956.3 4060538.6 5467491.7 4549242.6 4100650.3 737972.6 14443250.8 275175.5 1206477.1 0 884914.5 411724.6 2434822.3 11020045.1 516334 2778504.9 2132239.8 12557157 0 296026.6 0 6150159.6 346258.6 0 5212511.4 6448863.9 4528100.8 4118259.3 6446632.1 5406147.9 2964167.6 500147 690480.3 740901.5 464410.7 350231.3 988877 0 564256.9 442983.8 405798.6 341630.1 1439880 1726867.5 899301.6 393470.3 5608112.4 466365.1 259279.2 5997053.9 6320962.6 5349999.1 6058128.3 5377550.6 5239605.7 0 1012632.9 574010.4 178279.3 326907.3 4674553.5 43753.3 8895792.6 1387093 0 0 183956.1 0 8835885.8 0 8650878.2 667952.9 187550.9 0 178089.5 3545207.5 5478383.6 62543.2 931079.8 10495469.9 203784.5 0 52628.5 0 56244.9 5324462.2 8634834.7 0 122397.5 0 2363269.7 6790586.3 125699.9 0 140872.5 0 5564841.8 5843375.2 6209486.3 0 405.2282_198.3 C04083;C08435 N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine 2M-H;2M-H Multiple NA;NA 405.2282 198.3 4;4 405.2482_191.4 0 1797413.6 1790374.8 1824034.1 0 0 0 0 0 0 910926 0 0 0 0 0 0 0 890055.4 0 0 0 0 1048913.6 0 1866164.4 0 941387.6 0 1160295.6 0 0 0 0 0 0 554362.9 0 0 0 0 0 0 43466.6 0 0 0 0 1251938.2 1225021.2 1552836.3 0 0 1535591.8 0 0 0 0 0 0 0 0 0 0 0 206016.1 0 0 1036201.4 0 0 670775.8 0 0 1592456.3 1845775.3 0 0 0 649247.6 782624.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343648.4 1419177.6 1484417.2 1715279.2 1609395 1349683.5 0 0 711169.4 0 0 0 0 0 0 0 0 0 0 621299.5 0 0 0 0 0 0 0 0 0 0 0 0 503908.5 0 0 0 0 0 0 0 450162.6 1566598.1 538062.5 0 0 0 0 0 0 0 1414387.1 0 1069839.9 0 0 0 426972.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836620.4 0 0 0 1050787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149391.7 687613.5 1368031.6 0 944463.5 1089012 0 0 0 0 357637.2 0 0 0 0 0 0 0 0 0 699301.1 0 0 0 0 0 1532639.8 1521892.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1252830.7 0 0 0 405.2482_191.4 - - - - - 405.2482 191.4 4 405.2642_74.9 268612.6 0 0 0 93945 0 815874.9 0 405865.6 0 0 877066.2 0 387901.2 229064.6 643945.7 0 0 0 0 427050.2 0 352494.6 178504.5 223091.9 0 0 358870.8 0 44465 0 28496.8 0 329568.9 807522.7 0 260081.3 0 0 164968.4 0 514431.4 0 0 0 0 1020721.4 0 0 0 0 0 0 0 0 356205.5 0 193633.3 0 1409025.7 152589.7 0 0 401926.8 326162.4 0 0 0 0 51683 573218 0 101531.1 460462.9 29686.4 0 39252.7 0 0 0 0 0 0 0 218051 247218.2 20804.9 67672 924101 0 0 0 475127.3 0 0 0 0 0 0 0 0 0 0 883236 0 0 0 0 0 8336.8 0 0 0 0 0 0 670261 0 0 0 0 0 0 0 334803 0 0 35059.8 0 42977.8 586744.9 0 0 240504.6 373141.5 0 0 0 0 0 0 0 385068.5 0 0 221663.3 0 0 0 0 0 0 618937.2 104735.6 0 0 0 0 0 0 1127323.5 0 0 66643.5 1028525.4 0 173031.8 0 0 417653.9 0 0 390513.5 0 0 0 0 0 0 0 149855.8 180677.1 74575.8 250641.5 0 0 0 99233.3 83254.5 0 0 0 539108.2 0 0 0 109558.1 0 0 0 0 0 0 0 0 0 761371.2 0 0 117982.2 231673.8 154645.6 774660.5 0 0 0 0 0 0 83277.3 0 1453425.1 0 0 0 0 107325.7 0 118097.4 0 0 0 0 0 0 0 417327.3 0 105776.2 740592.4 0 0 0 0 0 0 87311.3 405.2642_74.9 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate 2M-H;2M-H;2M-H Multiple NA;NA;NA 405.2642 74.9 4;4;4 405.2653_196.4 0 2777691 372217 0 0 0 0 0 0 0 119499.5 0 0 346507.3 0 191412.1 0 0 0 0 0 0 381509.9 297222.2 0 172122.5 0 0 0 303983 0 111551.9 0 0 134410 0 333168.5 0 0 144807.3 0 0 238107.1 242151.3 112236.6 278096.4 0 737569.6 99301.5 104752.3 5414640.1 3996802.4 141265.7 146664.8 0 154919.2 1016089.6 0 226630.6 97456 30312 0 0 0 72089.4 0 0 0 231213.5 0 0 134612.1 0 34771.8 133808.8 308960.2 281668.8 127120 0 0 0 310398 2193514.1 2290418.3 0 139713.4 44353.1 1262016.9 276625.6 492851.1 603268.7 0 0 40579.4 168254.5 1392269.6 264428.5 276465.1 74318.7 5398452.4 7937053.2 440077 192424.5 332089.1 242593.3 416419 366228 295084.2 322592.4 320536.5 397820.6 374284.4 372187.4 237563.3 346577.8 449604.9 414604.7 202112.9 258014.1 246463 0 397998.7 526920.4 293334.4 276765.2 268822.1 0 284326 357604 362899 369195.3 384853.6 387732.5 208977.5 355553.7 222821.5 306801.7 550867.3 458438.2 350365.3 359111.3 412031.7 0 778969.6 0 192566.3 412027.6 434082.6 3571589.2 5760707.6 118557 375135.6 370486.9 492039.5 384604.3 950560.7 235482.6 315630.8 416053.7 424313.5 220090.8 181617.7 360577.2 309334 406510.2 579244.1 379607 238057.9 459441.9 370576.5 268614.3 205686.4 210362.2 510426.9 471199.5 292226 313766.2 0 198755 396843.6 368975.7 306481.1 199858.4 168475.8 0 116745.7 101501.2 346480.9 420478.9 258196.6 0 331810.5 365751.3 0 0 178641.4 422861.9 544041.4 5933091 2618377.6 411080.5 0 478830.7 294051.3 696426.8 172696.4 610814 706118 536236.6 164392.4 45902.3 653303.2 0 628561.5 334898.1 166657.1 546827.1 424258.5 354603.4 171658.8 64358.1 978374.3 129663.9 383899.3 364557.5 202591.6 665111 353581.5 500917.8 406785.9 383925.9 260080.6 0 404860 1203886.9 322022.9 292750.5 71917.4 330976.4 316174 0 95370.4 444612.9 592521.5 596402.2 6561621.8 295630.9 405.2653_196.4 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate 2M-H;2M-H;2M-H Multiple NA;NA;NA 405.2653 196.4 4;4;4 405.267_293.2 10172641.3 5481465 6118029.3 5408894.1 5327644.7 3085453.9 2506455.4 3366742.4 9246783.4 11828060.8 6383192.9 4509422.2 4657150.7 3111826.3 5012043.8 2952643.1 4594463 4919501.4 7699789.5 7303876.3 14394220.6 5806188.3 2153355.4 4542150.6 6437494.9 4256788.4 3931116 5845314.1 7613459.1 4146309.4 4312106.4 2685344.6 6158345.2 10463838.4 2684659.3 5251498.4 6812339.2 11464811.3 2733060.4 7962719.9 1508807.1 8739827.3 12302310 4990257.7 6777297 3297510.7 5120902.1 6332521.4 4354905.8 6082748.8 4274931.5 3396786.1 5157039.7 6452536.3 5517639.7 4157092.1 15238577.6 13382787 5113236 5601184.2 2555717.5 5018672.6 4912953.6 2958839.7 5286413.6 6342446.2 1497441.4 1880299 10519152 8520660.1 5074662.5 6533785.5 3426179.9 6416278.9 6296461.2 4109220.3 1563067.9 3340923.6 7285750.5 9402430.5 7488825.2 5289611.1 8142764 5867811.3 4616826.7 1327529.7 7372091 4120747.5 6186258.4 8146192.7 2486720.8 6639757.1 3084891.1 7737645.4 8647622.7 10130522.4 6911259.7 4911204.2 4884649.8 4023560.9 2944884.8 4016048.6 3736129.5 3296379.5 12989583.8 8976010 6186846.4 4731157.4 10159311.7 8725129.7 4047172.8 6961297.5 5725148 4804760.6 10004256.7 2826037.4 6009469.2 7092365 7412513.2 7170713.8 1485365.4 7756506.5 6229187.5 4053988.7 8525831.8 13497174 3887684.8 4376252.9 9053292.7 6708687 2817655.7 8945997.7 5966399.9 7988136.7 3698505.2 6574243.9 6130475.7 4057105 8524049.3 13320856.9 3542037.7 4949245.4 0 1499330.5 4645298.3 8340105.4 4501610.6 4063982.5 2574228.6 1249961 4971292.1 3679122.8 2349327 3441982.8 5196884.1 1859658 7278851 5688657.7 4885828.1 5980322.4 4078402.2 4973291.8 6887836.6 9808712.2 6715583.5 7045144.1 4916483.3 6722039.4 5328650.3 8710933.8 7695763.9 9287677 5551433.6 6982234.3 5635209.3 8695450 8688464.9 4471688.9 13860575.7 3329457.6 4075971 6400245.9 5378106.4 10779190.9 11836509.5 5646814.5 7482800.4 8733361.3 7640133.1 3482652.3 0 1855793.8 7532663.4 9864722.9 7992148.2 2785349.5 6319469.9 865717.5 2589756.1 1803844.9 2454694 4994945.5 8066548.1 7614094.3 5632674.6 5420822.5 7104341.6 8188697.5 3713478.9 3266938.3 3697977.5 9502175.5 7280300.1 2649982.8 5689878.2 4496628.4 11451453.8 11747784.6 5878433.8 6704486.9 11585265.9 5795048.7 4296769.7 4212207.8 8311426.8 7160920 9980395.1 4960522.7 7649533.6 4950844.8 11293674.4 7477637.7 6783044.2 6353356.3 369574 5188133 655365.9 10221401.5 8933341.6 4828111.5 0 6698278.4 6744499.4 4804665.9 3550199.6 2240297.4 4383737.6 405.267_293.2 C01292;C04643;C10298 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone M-H;M-H;M-H Multiple NA;NA;NA 405.267 293.2 2;2;2 405.2861_253.5 16008841.8 16582407.2 10705885.2 8351562.5 13844508.8 12459670.5 17998657.2 12230548.6 12049031.8 7424305.7 10011591 13438458.6 19095323 16753449.8 16691175.6 13225269.9 10270562.5 16738847.8 25427743.4 5918948.1 7512666.7 5835361 19880440.8 13774219.7 11556166.3 12189417.5 11743506.7 10552095.1 8278376.2 21478444.8 15833785.1 10569356.5 9144088.3 8978920.5 16184595.7 10764539.6 15787986.4 10836322.5 7759045.6 6681204.1 8369414.3 16298718.8 5925760.6 12062214 8199892.1 12874180.3 4906710.9 22765735.5 5150708.3 6031173 5702986.2 6314946.6 3617954.8 3865750 11355943.1 14263320.6 14606416.2 7117039 21065170.6 13368467.4 18881245.1 9816961.1 13671568.1 13845029.1 12912603.8 8774978.2 12923567.4 7300844.9 8337583.1 8447456.8 14269958.2 10170655.2 5796264.2 8106118.2 5230436.5 15326604.7 15561203.1 5038047.4 15095029.1 7881102.9 15805645.1 7903762 12907125.3 6383475.4 6250358.9 12504867.2 12224629.3 17909225.6 10972484.4 22918550.7 19461590.6 14891011.8 22677779.9 21537629.9 18153380.2 4753696.9 15244377.2 10064072 12935794.7 12575542.7 15566434.5 6240601.9 6068074.5 9780972.7 8340831.6 12500611.8 13688710.5 11313006.7 5697882.3 9999321.8 13950477.9 11881759.6 9982429.2 10814977 19172972.5 15316846.6 15914762.9 13070816.9 12362931.2 18423678.4 10632166.8 8235031.9 14733978.6 11762968.3 8149824.8 19707516.5 26416194.7 5683128.3 15603551.2 12071914.9 15683787.7 17573734.2 10754349 9787743.1 12609141.5 6027633.5 13987448.1 30066982.4 11630336.1 12195680.4 10367032.4 4137973.2 12364759.7 19764113.5 16852494.2 9967909.7 4916190.1 4291576.4 4184011.8 3989193.5 4839375.4 20257512.3 10558353.8 11329314.1 7890988.7 17811747.7 9471473.9 14904408.3 7363867.2 12511566 13086209.4 10971882 11502713.2 7057637.2 12382621.9 16499362.9 18854219.7 21852255.1 16125528.5 7077797 8100416 6086960.3 13895914.1 20268395 6413494.6 12219728 10933125.2 19480660.9 10845825.4 10820656.4 10641998.1 9962849 10521024.3 9770318.9 4603386.9 6911223.3 8960259.8 10191716.7 9348152.6 17723537.4 20105273.2 11699669.8 21680887.1 4695364.3 18549368.5 30044711.5 5393654.8 10285857.7 21115383.4 5071383.9 6130740.9 5850610.3 11314916.3 21510565 17094157.8 27304093.9 11206727.1 11414455 19587073.7 10583550.2 8691492.9 13773676.6 13695563 20812051.2 10661128.1 5925934.9 8429892.8 9855867.8 9846074.8 18399006.4 12687492.4 15722378.4 6202247.3 5744612.5 13430306.3 15174359.1 9472647.4 22525206.2 10004362.3 6331729.4 12732230.1 5987259.8 13651356.3 14996254 28095673.1 14953728 12597966.4 10089129.8 8572479.6 6380677.3 6143646.3 15048907.2 16538138.8 8877248 8478559.9 4994225 21010700.6 405.2861_253.5 - - - - - 405.2861 253.5 4 405.304_274.3 3509494.4 6646917.2 6197124.2 9582265.2 5778225 6006005.7 5541227.1 6336153.8 5745351.9 3765852 9506982.1 10527762.5 4290677.6 6201359.3 9281921.7 6682727.4 9277076.9 5902781.6 5964352.8 3706738.3 2607341.2 8000863.4 6158651.2 8237969.8 6590043.3 5976452.4 4729768.8 8965849.3 10381569.7 8315071.7 7465468.6 4854449.9 6890988.6 6312830.9 8882590.7 6994318.1 4590242.1 6797928.6 10176948.2 3084461.1 7903297.5 10305037.8 6236540 3802882.5 10038542.6 10637810.8 13623806.3 10999642.3 6245101.8 8528058.4 6926030.9 4920477.1 7722614.5 5337974.5 13005937.2 6683837.9 6329429.8 10585829.4 7890937.4 6343771.6 5068758.8 8247067.2 7072864.5 8299639.6 7110330.4 7346762.1 9944635.4 8047434.1 9056292.6 9799546 9553407.3 11298744.3 8322734.2 9873970.8 4139275.1 7657810.2 7209258 9965805.8 4301091.8 7035754.4 5258956.4 5964141.9 5020610 9661359.9 6329554.9 6719166 1910218.6 5229103.5 6901179.1 3127993.9 5762498 4808238.9 5096933.8 6766119.1 10560935 8063359.6 4955692 10340306.1 5915241.2 4128878 9703260.1 10275163.7 8197067.6 8424715.5 6439883 5767525.5 6179483 6865126 5113191.9 7012433.3 6701566.5 5127359 4367826.2 7029110.5 8220397.9 4420524.5 6577485.7 5670603.9 6114605.9 8367938.2 11240625.2 5821069.2 7168154.3 6005074.3 7916668.9 5598146.2 13365742.3 5928917.3 6067663 6291243.8 6059131.1 6178418.3 6686439.7 6917510.7 6938832 6203862.8 5262233 10915113.8 6201559.8 8097876.5 6385213.9 7162097.8 5876212 5273954.8 6378998.5 5554203.2 5199962.9 6100614.3 4785958.8 7766753.9 9930426.5 6258885.6 3916247.7 9319522.7 11681313.5 7699970.5 10404541.9 5240203.8 9652319.8 7590112.4 5534690.8 5061777.6 4803294.9 8889218.6 8428815.9 11743829.9 5686123.2 6287663.1 4329137 5521141 4250400.5 4816367.3 4780801.4 7449392.9 7630966.2 6449199.6 5172505.9 6480384.5 10260316.7 4348277.7 4773784.8 4431789.6 7162081.7 6158934.4 5180502.2 6267308.5 9760519.5 10633040.7 8358583.1 4334199.6 3983030.2 7945778.3 8912272.7 11301768 3373341.7 3644016.5 6948355.5 11851723.8 9061017.6 7005799.6 6800747.7 2954734 7099281.3 4137077 5767608.2 4770167.1 7530723.9 3651845.3 6130713.6 8377216.9 4573190 8249132.1 6724612.4 5932162.1 6190154.8 5583680.5 4454192.6 6170393 4361059.2 8138705.7 4420657.9 3979971 6671933.2 9198242.5 5718594.1 5221268.3 11166795.4 8440154 8814515.4 8087383.4 5549344.8 9132733.6 4505283.1 6498662.9 16562826.4 8685905.7 8203949.1 6971238 6852863.6 8597033.3 11284178.6 8015142.6 11263006.6 7599748.6 7199976.8 5866805.9 10159933.4 405.304_274.3 - - - - - 405.304 274.3 4 405.3125_278.9 377000147.5 418387288.3 399743160.9 390876307.1 424049258.1 493027542 447353781.6 481588602.7 508096879.9 517490404 449820541.2 509652389.4 527520311.1 551989533.4 538417596.7 604631810.7 520819595.3 512775141.3 581366890.5 564493953.2 592612751.9 602886191 496484201.1 593467446.7 510433667.5 547066195.6 542520083.6 652159082.8 461711339.9 559656040.7 667163837.5 601853055.6 586266341.7 608686619.9 556851456.9 591357993.5 652471953.9 644304633.1 632275876.6 607497957.1 704211131.9 634528687.8 664378503.7 637160934.7 655988487.1 683716659.7 646568459.1 620692313.8 629416131 633024627.3 636013827.5 511080966.4 410855861.4 421190589.2 628864357.3 571934836.7 588443540.1 623866450.1 620869818.3 542463268 588795095 640459907.2 568385623.2 666705318.1 541088502.3 649205707.7 531186240.7 590578691.6 559537306.1 605784160.9 630135561.3 582752795 612677644.5 598551412.4 521223474.1 504698142.3 581101651.3 630340457.4 612371224 657516818.5 711706770.2 559490182.4 536210738.5 517812867 471867636.2 472920471.9 530198922.9 502824997.9 754590479.7 556172982.7 680738434.2 608003812.9 578809090.2 649583797.2 604828741 521631453.6 623564876 426649803.5 411216154.2 424307842.6 553595048.4 500667734.4 496866884.8 608107261 577785575.6 561104884.3 586712606.1 571170471.5 568153906.9 594516173.5 611931071.6 588465758.5 575567832.6 595250227.1 568258840 548634323.6 580779566 596746312.8 578523474.3 567022416.1 639869669.5 584116552.7 561190869.5 500586386.1 561458221 563730139.3 476222496.8 599174425 611939167.4 577054971.3 568874521.3 561803233.1 554021975.3 581550421.3 589138120.2 776199058.5 640971421.4 234267311.9 590296590.7 552400767 596793945.1 574599140.9 630116766.1 617913219.1 641932017.2 577172643.6 576351041.5 569087505.7 540282482 395175606.3 312309508.8 394440500.2 674441932.1 679176076.7 565503715.1 619478743.1 656213617.4 598356374.2 634570792.8 619678114 598764900.7 575738550.6 608426213.4 614880003.9 621730691.5 496244980.7 640796259.1 635329888 609380124.5 609111701.5 549341650 558973054 596748643.4 454954096.3 514357937.9 636088890.6 561158430.2 625641957.9 569430493.7 533936332.5 556017381.2 472699680.1 576073938 609747151.8 572497239.3 635856899.4 651660966.9 576089256.5 526967958.1 569639623.7 592048423.6 659151671.4 530087074.4 527766019.6 648935785.2 581184553.7 642208055.1 367648036.3 409929337.1 563344432.3 473767352.4 487282638.2 567155451.3 565139144.2 580048052.5 614980963 575332923.5 617324696.8 601558132.7 667436142.3 632745599.8 567247051.6 563659499.2 626572612.2 592401507.9 587311039.7 519862506.4 597554577.9 611235203.6 613375672.9 549567327.9 535810673.2 510149389.6 523051867.4 564547822.1 542206720.3 596496935.1 556949481.2 618709448.6 582053301.5 594619390.5 588454634.9 624680973.4 552412859 132956304.8 528383154.4 701888079 580499566.4 561373216.9 570947654.8 651983676.7 596435426.5 616932306.7 440020340.4 439681764.7 547140254.9 612333466.8 405.3125_278.9 C00599;C01164;C01802;C05104;C05437;C05439;C05443;C07711;C14153;C14287 Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one;7-Dehydrocholesterol;Provitamin D3;Cholesta-57-dien-3beta-ol;Desmosterol;24-Dehydrocholesterol;Cholesta-524-dien-3beta-ol;delta724-Cholestadien-3beta-ol;Zymosterol;delta824-Cholestadien-3beta-ol;5alpha-Cholesta-824-dien-3beta-ol;5alpha-Cholesta-724-dien-3beta-ol;Vitamin D3;Cholecalciferol;Calciol;Previtamin D(3);Previtamin D3;alpha-Tocotrienol;44-Methylenebis(26-di-tert-butylphenol) M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=AVSXSVCZWQODGV-DPAQBDIFSA-N;NA;InChIKey=CGSJXLIKVBJVRY-XTGBIJOFSA-N;InChIKey=PKEPPDGGTSZLBL-FZAJRYLSSA-N;InChIKey=QYSXJUFSXHHAJI-QWSSABAFSA-N;InChIKey=YUGCAAVRZWBXEQ-QEYGBBHESA-N;InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N;NA 405.3125 278.9 4;4;4;4;4;4;4;4;4;4 405.4637_277.5 0 1054855.7 0 972513.3 699023.6 1173385.4 0 1087469.1 0 1241805.6 0 924550.7 2055441.1 847845.6 1688246.4 0 1976444.7 0 0 931511.2 970699.7 0 1003930.7 0 0 578353.3 1266089.8 798493.4 0 0 1372848.6 899408 0 976974.6 1292390.4 0 1335673 0 0 0 0 0 0 0 0 0 0 1564279.6 1353925.2 1533539.8 1684183.9 1311898.3 868338 925083.4 0 2230752.2 0 1575031.8 1645117.8 0 1636448.6 1473414.5 1644401.3 770397 0 1658430.4 821614 1437935 0 0 1013494 964371.8 1515697.2 1602601.4 937623 1675655.3 0 0 1193865.5 0 0 0 1555034.1 0 0 1033951.1 1143892.7 1096847.5 0 1343537.6 1480146.3 915787 0 681429.5 799883.4 0 841017.6 922827.3 341617.5 0 1137462.8 1223775.7 1283828.7 934389.9 1453017.2 1119182.4 1485659.2 0 892032 1161491.7 1609506.1 750232.2 1082921 1039257.1 0 1000733.7 1132805.4 739145.2 0 572715.9 0 1080794.4 0 0 0 1783470.6 0 1250162.5 1159488.5 0 0 1269513.4 0 643442.7 1200086 0 196782.9 0 0 1567100.2 1894242 1327544.7 1841974.2 1884319.7 1902682.9 0 1261643.3 0 1619924.5 827350.8 730844.2 1262922.6 1655247.8 1543230.5 2439597.7 1430499.4 0 1421292 1266597.9 1411922.6 1193174.3 1183240.4 1152086.3 1520353.9 1345691.2 0 659744.4 0 809831.5 1481134 1346109.7 0 0 617266.1 645641 0 0 0 0 1388391.8 0 1987208.1 1155003.9 0 858015.3 0 0 0 0 0 1670900.3 1244627.3 1169954.1 0 0 0 0 0 827348.8 0 1168484.1 1055854.4 1244758.4 0 0 0 1088788.7 1870207.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1018936.3 1600401.3 956667.8 0 0 0 1655806.9 0 837595.2 0 0 0 0 0 0 0 0 844634.9 0 0 0 0 0 1012476.8 0 0 405.4637_277.5 - - - - - 405.4637 277.5 4 405.4846_278 2024327.1 2118175.7 2343474.9 2498244.7 2083638.7 2486094.1 2825948.5 2985459.8 3850405.1 3493704 2496739.3 2617663.2 3374572.8 3315088.5 2997635.1 3176874.7 2996975.5 3634546.9 3360346.5 2920742.4 3147369.4 3550271.5 2647896.9 2880597.6 3730941.8 3146090.9 2819637.5 3349318.3 3596424.2 3091117.7 3191914.5 3268318.2 3032507.7 2987941.2 4173727.2 3384758.6 4122110.4 4116826.4 4043056 4333806.4 4458416.3 4529256.8 4591118.6 4499152.5 3756870.6 3520636 3067709.5 3540944.1 3321701.4 3262134 3207742.5 2907274.1 1264018.1 2472076.4 3884211.2 3370765.9 3432204.2 3425706.1 3389664.3 2797392.1 3564975.1 4369493.8 3480714.7 3316708 3549353 4158449.6 3225355.3 3587960.7 2863269.7 2922435.1 3268404.7 3409022.4 4163897.4 3608944.4 2560179 2758949.3 4288078.4 3825186.1 3523872.6 3137660.8 4349993.9 3200356.9 3406485 2943210.8 2555700.3 2976218.1 3022425.7 3227427.3 4394994 2758830.8 3922785.8 3765749.7 3586029.4 3384213.1 3369226.1 3416325.2 4066417.7 2835270 2487487.2 2622563.3 3061681.3 2268077.9 2451527.6 3660057.9 3400836.3 3248981.3 3640504.2 3386938.6 3089358.7 3687111 3603316.6 3625117.5 3263134.8 3635495.8 2756419.7 2586893.9 2905288.1 3651251.1 2978590.2 3149229.1 3928337 3275826.7 3117252.9 2363651.5 2908955.7 2865116.6 3424583.6 4119541 3633846.7 4019152 3056395.6 2977119.7 2841862.7 2723201.7 3244991.1 5916472.3 3917776.9 0 3679709.9 2736553.2 3216935.6 2991792.8 3450367.9 3790569 4141293.4 2431045.7 3456286.9 3135868.1 3113673.3 2121890 2185583.6 2318560.5 3322919.8 3557285.2 4138554.5 3229474.4 3268805.8 3214486.8 3389954.5 2893073.2 3365987.5 2805766.5 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M+Cl Unique NA 405.9914 19 4 406.1322_56 553332.5 501505.9 1062830 525408.8 458681.7 1293240.1 2720323.4 906986.3 784861.1 0 0 4178731.3 812114.6 1786586.7 805626.9 296892.8 1845746.1 578800.3 1247572.4 145619.6 56475 368623.6 2470780.3 0 793127.4 518196.4 575617.1 787670.9 341366.6 0 0 956410.1 1303659.5 0 3820486.9 1183923.6 0 699844.2 1959887.3 1786011.1 847416.2 3226275.9 871649.3 185929.7 115947.5 1834943.9 624846.8 2035037.1 525088.2 503508.5 711627.6 634032.6 523728.1 629264.6 1760388.7 3873865.8 733312.9 1724209.9 1516745.9 484257.9 316578.9 950218.3 3485085.8 1659923.3 291430.2 368676.5 42526.8 52606.8 1407554.2 0 808123.6 0 1368795.2 1589348.4 686727.9 867620.6 0 1409408.7 321291.6 1042013.6 0 772074.8 708396.5 2468993 625906.3 0 568384.8 653420.8 722497.7 0 2852021.2 0 1856829.2 1627029.6 2645807.3 421536 0 597139.8 675368.4 822446.5 882080.1 751924.1 782523.6 0 0 0 375072.8 257103.1 0 2124553.4 485913.1 2386369.9 563933.3 965738.8 0 1789013.8 0 1611849 246618 285122.5 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1935055.3 1939155.8 1382527.9 883804.5 643841.5 1983568.5 1992864.4 2258211.2 599330.5 1265880.5 1827748.3 1514982.4 2155667.4 1665956 1501668 0 878838.4 1412872.2 2561404.1 933120.6 806299.6 852323.1 1415712.2 1541667.2 677537.2 913626.3 1005347.1 1084704.4 406.1948_51.3 C07108 Tamoxifen M+Cl Unique InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N 406.1948 51.3 4 406.2228_184.1 0 1219365.2 1422142.5 778759.6 0 0 0 0 0 0 573744.1 0 0 0 0 0 0 0 166023.4 0 0 0 0 349521.8 0 0 1142499.4 0 0 579744.8 0 0 303862.6 0 0 0 418635.6 0 0 0 0 0 0 0 0 0 0 0 821497 821330.4 973808.8 820978 938337.5 791653.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625500.8 0 0 0 0 0 739483.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 852883.1 1067160.4 0 694885.7 0 0 0 0 0 0 0 0 0 0 0 0 359393.2 0 549409.2 0 0 0 0 496504.5 0 0 0 0 0 0 331552 0 0 135463.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 961424.6 1210243 946671.1 845740.8 420391.2 0 0 0 0 0 0 0 0 0 0 0 0 0 382020.2 0 0 0 0 0 0 0 0 0 676913.7 198719.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1446454.3 1025809.7 1356653.6 1646294.2 0 2255999.1 0 0 0 0 0 0 2152107.9 0 1000657.3 0 3122583.7 0 0 0 0 0 0 0 1099973.2 1083352.9 0 1663339.9 1906706.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1569927 1651169.1 1069926 1416301.4 1401818.1 1325745.1 0 0 0 0 0 0 0 1542109.6 13866.1 0 0 0 0 0 0 0 0 0 0 0 1794793.3 0 0 170484 3366594.8 0 0 0 0 0 1126313.2 0 0 0 0 260552.4 1057592.9 0 0 0 0 1614641.5 1499628.4 0 0 406.2321_194.2 C11331 Leu-leu-tyr;LLY M-H Unique NA 406.2321 194.2 3 406.2709_293.9 1835557.6 0 1191970.5 881311 1005682.5 0 0 0 971789.2 2480908.6 0 925064.8 0 657893.7 0 0 0 1405632.6 1596191.7 0 3494742.7 0 0 994612.2 0 0 792963.4 1061581.1 1426987 0 0 0 967786.1 0 0 0 1188529.4 2058856 0 0 0 1807222.9 3778874 2130635.8 800180.7 577289.6 1292998.7 0 831730.3 0 960328.9 435889.4 685149 642429.6 0 0 3306913.7 2519197 0 712945.5 0 0 0 0 0 795613.8 0 0 935711.1 2144148.7 0 0 676508.3 1616955.1 821350 0 0 0 1472769.1 2569462 0 2296372.6 0 1650676.3 0 0 941493.9 634469.3 0 1842116.9 0 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1218503.3 0 1197820.7 1017964.7 887439.4 734349.3 0 0 406.2709_293.9 C01292;C04643;C10298 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 406.2709 293.9 2;2;2 406.289_288.8 5688160.7 2224603.5 2747809.6 1836400.2 2642073.7 0 0 0 3295848.3 0 0 2809288.3 1737960.7 2310766.9 0 0 1752585.1 2165115.2 0 0 0 0 0 1114585.7 0 0 1823990.2 1926601.5 4656048.2 1608931.2 0 0 1586380.2 0 2716608 0 1018431.9 0 0 0 0 1461365.1 0 0 0 1104513.5 878933.7 0 1816494.4 1498061.4 1487294.6 2582505.8 1741645.5 1936234.4 0 3641023 0 0 0 1955178.6 2352191.9 0 2123108.9 0 0 1772356.2 1898980 0 2158767 0 0 0 1166128.9 4015324.5 1040742.6 0 0 0 0 0 0 0 0 0 1052715.8 845599.8 1851109 2570255.1 0 1856427.6 0 0 2013666 4751651.9 3140380.6 0 0 0 1684192.3 775068.5 1986265.6 1537606.5 2947467.5 0 0 2578346.9 0 0 0 0 1746403.4 0 0 1610678.9 2426827.5 1213091.7 0 1813497.5 1861908.7 2151664.8 2643019.8 0 0 1748238.9 0 3359158.8 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1142910.4 2162135.4 1991520.4 3634634.3 2470763.4 1628892.8 1931079.8 1435724.3 2043301.3 2972528.6 1422305.7 2434569.5 2500750.2 1200128.2 2789619.7 1495812.6 1833173.5 2770205.2 3748788.7 2792514.8 2316838.2 2523683.7 2073323.3 5313551.3 1639480.1 3052434.7 1720963 1380191.9 2166072.8 1940062.1 890669.9 1658440 455539.5 358096.1 1166238 1133125.1 2357939.8 1489663.7 1897734.6 4313474.9 2532679.2 2042094.2 3369829.9 2993177.9 1822620.4 2421461.4 2268907.1 1840276.9 2369222.8 2425907.8 2471416.2 2776591.3 2369456.4 2967777 3434537.3 3475933.7 1113860.6 325404.2 2310319.9 3819281 3051451.2 2339791.9 2923436.2 2968046.4 2438958.7 3379766.8 3455960.8 2764482.2 1927829 3302951.7 159710.5 2742352.6 1732130.3 2843573.3 2243797.7 2112080.8 2293734.1 2850068.5 1495560.3 2155951 1300004.4 85148.6 645041.5 1000419.1 1304849.3 1915122.2 2688689.1 3950632.3 2818738 2319593.6 2946227 2186621.7 3851759.1 2740031.7 3370419.4 1972221.5 1660576.1 2996603.8 1728692.1 1903615 4901546.8 3241794.6 1331665 2031271.5 2184732.7 1908301.7 1017107.9 1243168.2 3030545.9 1726970.1 2527949.3 1407109.5 2229638.9 1507228.3 2191418.7 1869124.9 1973730.9 3766321.1 2451926.6 2175637.6 2115270.7 2232335 3000880.5 2685391.9 1872153.1 3193112.1 4391924 2205783.6 1773628.4 612761.8 0 799342 386397.5 2682819 850187.4 4838941 1668615.1 1218636.8 4258384 2070323.4 2179659.2 2041480.9 888959.8 3776597.3 1038290.8 2208135.5 2922235.8 3065426.2 1433556.1 2061534 4042642.3 2673759.7 2114635.3 1752436 1655064.4 1062164.3 1412309.6 2876321.5 2805099.8 2355412.5 2079736.7 2118548.5 2728481.6 1900443.2 2498702.7 1740195.6 2505237.8 1585894.9 2597744.2 3159761.8 2109393.9 2400375.9 3240695.9 2418843.3 3780803.7 2962464.8 2149838.5 1029455.1 1616062.6 1592766.7 407.0441_25.6 - - - - - 407.0441 25.6 4 407.136_27.8 10429467 2812093.3 3797973.8 3295194.7 7449731.8 2797932 3456565 0 0 3737583.9 3361417.2 4053041.6 4730930.1 3119439.7 3066725.6 4954281.5 4004071 3328890 0 3543052.9 2779452.8 3449014.4 4315809.9 2833817.8 2433193 3287303.4 2169847.2 3584032 4264041.7 2634799 3987039.1 3235371.3 3237851.8 3679638.2 2119552.3 1723968.7 3853480.3 2859555.1 1770188.2 5167627.1 5481752.1 4222968.4 3019274.9 7471944 7238791.4 5609724.3 8964951 9417598.2 2821507.9 2933026.7 6146446.1 3843358.7 2469053.2 1451761.4 3592544.3 7550032.4 4966518.7 4449476.9 6578785.2 1605378.1 4399809.1 3296757.4 3521910.2 2722347.2 0 7190350.9 4915292.2 4346114.8 5740295 4561996.1 3744002.5 3868734.2 6286464.9 6152537.6 1623201 1406970.1 5331756.2 5325197.9 5738987.7 4468048.7 6730961.2 7503952.3 8447196.4 4480589.1 2472980.7 4650919.8 5278842.4 3948981.8 3864626.8 3787787.6 2628594 5262698.1 4761089.9 2586008.5 5587784.8 2597573 3785293.8 1784191.5 1592527.2 3753909.3 3730121.2 1388211.3 2233489.3 0 3788826.7 2905613.7 3600616.9 6597520.5 5847322.2 3611968.5 6079851.6 2114693.5 5076503.7 3704522.7 3106541.4 2966194.4 3970450.3 2897752.6 2462875.5 3118755.1 3261144.6 3283955.3 3768228.2 1732352 4971052.6 6142004 4951347.2 3034988.3 2723882.2 3091031 2346379.9 6190506.3 4486188.8 5341956.2 4960274.2 5078002.6 2747172.2 12346500.5 1935577.6 8329809.5 4609460.6 3852486.4 5744978.1 5925009.1 5190378.3 4326856.5 3861339.6 4152618.9 5583529.8 3821543 2463326.9 1717529.2 1750619.2 4024173.9 7651340 107517.4 5334015.6 3718150.8 6424707.4 5199903.7 3807388 5673424.5 3484850.5 4741789.9 4429463.6 8566087.2 5601889.2 6854868.6 223819.7 2707492.6 4304437.6 4217143.8 2091878.3 2590728.7 1826900.2 6240549 6971132.2 5118819 637904.4 5995334.7 3430489.5 3430768.5 2503514.3 5415151.6 3976182.4 3156405.8 5781079.3 4571858.5 4431269 6693745 5146163.5 3260947.2 5967592.5 2563829.7 3692431.8 2702935.5 6273234.6 4052340 3274691 3836957.1 2608433.5 2897151 2609066.6 1985156.6 885653.3 5291157.8 2685704.2 3370326.1 1107218 6648017.4 6643763.6 1237628.1 3360101.1 1746786.3 4125096 3165824.1 6950771.9 2449423 5236886.6 4512956.6 6062331.4 4362355.1 4647413 2487680.9 8873335.7 5831167.9 4903762.6 3961281.3 5130480.6 5367549.1 6075017.8 5351496.8 5164365.2 5980862.6 5440726.6 5107493.4 5674864.7 407014.2 2173127.1 6667666.8 2688607.4 3260545.6 6124803.3 2537386.4 3383689.7 3610292.9 6625130.4 407.136_27.8 C06825;C07601;C09279 Amlodipine;Ginkgolide A;Nodakenin M-H;M-H;M-H Multiple InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N;InChIKey=FPUXKXIZEIDQKW-UHFFFAOYSA-N;NA 407.136 27.8 3;3;3 407.1873_180.8 805717.3 0 0 0 255174.2 0 152333.9 0 0 0 146051 0 0 321053.6 103384.8 0 204785.8 206378.7 174421.7 0 105840.8 0 196024.8 0 282393.9 319742.3 538805.6 0 321308 0 203235.3 0 0 0 0 263245.4 0 0 0 0 1119402.9 0 0 0 0 404915.9 0 0 0 0 0 0 240016.6 0 0 137673.8 0 0 71545.9 0 66919.4 639319 16965 1132855.9 0 0 0 0 0 291778.1 129216.2 991172 0 0 366529.8 272866.4 624209.2 88957.6 0 151916.8 233081.5 0 0 234918.5 128472 0 0 0 0 0 0 0 0 0 0 0 218268.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140323 212189.7 0 158205.1 0 149041.2 0 0 0 0 0 0 143073.7 0 0 0 0 118302.8 0 106978.7 134067.4 134086.6 4124481.7 0 0 0 0 0 0 510360 0 249769.2 0 0 0 0 0 0 0 0 0 0 367970.1 0 0 0 0 382191.9 0 0 191130.4 0 0 0 0 0 518596.8 237439.7 0 0 0 0 0 0 144881.9 0 0 0 0 0 0 0 0 240182.4 0 0 0 0 0 0 0 0 0 423692.1 0 0 0 0 0 0 0 23023.2 0 72206.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397749.6 48261.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041995.3 407.1873_180.8 C09319;C09724;C18412 Abyssinone V;Lonchocarpol A;Senegalensin;68-Diprenylnaringenin;Silafluofen M-H;M-H;M-H Multiple NA;NA;NA 407.1873 180.8 3;3;3 407.2013_38 0 0 0 0 0 0 0 0 767420.4 1828368.1 0 0 0 0 917196.4 627848.3 0 684831.4 719972.7 0 0 0 0 1996514.9 0 0 0 753246.8 0 0 0 0 0 3018137.2 0 0 2178965.6 0 0 0 0 0 1847647.1 3492174.6 7465692.5 0 5578999.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89285 0 0 7047956.6 0 0 1177909.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2752608.9 0 1454092.5 0 3466665.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962847.3 3691294.6 5760308.2 0 3170820.9 0 2453342.7 0 0 0 0 0 0 3871108.9 0 0 3375611.7 0 0 0 0 0 0 3666408.7 0 0 0 0 0 0 0 0 964663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675378.9 0 0 0 0 0 0 0 0 4397992.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741715.9 2546382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267619.7 0 0 0 5141309.5 0 0 2251598.6 0 0 0 0 0 0 0 0 2833317.1 0 0 6355600 0 0 0 0 0 0 0 0 0 0 0 0 0 2890703.8 0 0 0 966017.9 0 0 0 0 407.2013_38 C11990 Oleandolide M+Na-2H Unique NA 407.2013 38 4 407.2076_50.1 20001871.2 15167189.4 21958509.9 22254347.1 11358692.1 32409384.3 26345351 27344891.2 56599526.8 48445695.8 43575703.4 14195185.2 13428811.3 19095084.5 55393265.6 19034817.9 15898445.2 22641812.5 44040046.8 7876745.1 21502045.4 31039181.1 24071491.6 40017670.5 12571177.7 23640253.9 23480062.3 29081059.1 31128643.1 45487526.7 23402509.8 24761790 23536112.2 14726122.8 35347300.6 25218843.4 16708291.2 16412003.3 37182918.6 49310186.5 34118240.4 20388985.6 49823779.5 14425828.3 71133892.2 35539090.3 30948024.6 37586336.2 22014740 21013944.1 19419048.6 13605283.6 20505066 19221386 30706518.7 36756632.5 33657984.7 38394742.5 28599472.3 36254636.1 6639980.6 36826581.4 27568027.4 33506358.2 14284761.5 39732859.4 21186414.2 21189170.5 31805389.4 11120942.7 34548506.1 25004981.9 20038113.4 29303661.3 20664135.1 21917762.4 28475553.5 23523530.3 22495174.1 10894791.5 42543212.1 33696018 56288160.6 53269105 19085758.7 23426877.7 12344723.4 42958118.3 35702936.5 10103859.5 31032185.4 44173898.2 15067524 47608973.8 67088861.3 26503203.9 17230447.5 21142477.1 20786825.2 16092970.5 14611774 19153878.2 18614169 22218156.8 41454977.8 52592083.4 36340497.1 25382380.8 21842448.6 22989216.8 40358607.7 32505581.1 32969140.4 30914978.3 37603496.7 25566719.7 44487561.1 26430363.5 61325517.5 25303831 27930862.2 17590326.1 36426013.4 19673483.8 59562344.7 8874563.7 49510106.5 24284441.2 25321685.6 29274893.3 12671786.1 30283785.6 30098558.1 59633602.4 12714704.7 24325207.5 35288759.2 26583327.8 32956882.2 16112002.1 22587923.3 26666353.8 24142976.7 40304989.6 37886233.4 12740240.8 19186409.2 20140147.7 12041392.1 19606732 21600166.2 24256464.4 28303231.5 38234318.4 24628775.7 6890635.8 18917196.8 24706644.6 21632201.6 37813429.2 28943631.8 37436084.8 28286882.8 15368602.1 44613818.5 51780489.8 9191004.9 60035847.9 54395957.1 35143870.3 7715980.1 21885341 28273770.3 21507713.4 24279100.4 37257471.3 10741324.1 31819657.8 23074531.4 12115190.1 25677380.2 30222377.3 51586278 43882877.1 27591184.7 13943912.7 51664008.2 34610979.8 22268711.1 10358762.1 37623528.3 10458284.7 41459182.5 16739352.8 43852537.9 10836959.6 31591626.5 31274776.7 20955886.6 19328890.3 22135385.3 21932909 32758345.9 41730863.1 22204013 28774356.8 42505535.6 12595241.8 35203510.8 14869267.9 34535707.8 28530971.3 25649654 14341422.3 21148009.1 24518543.2 34392478.2 38512882.9 18312334.2 24337228 28658011.6 30073953.7 21218866.9 21395159.8 36369463.9 31200763.3 39111178.8 18357800.4 82988895.6 25999104.3 21421978.9 24408474.4 28754755.7 74788456.2 0 21161850.7 21373075.1 54990547.2 17541444.7 13434246.8 18293239.8 16285422.1 33196166.6 22565810.3 21990328.6 21345091 23113536.2 407.2076_50.1 C09071;C17031 Cascarillin;Nigakilactone F M-H;M-H Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 407.2076 50.1 2;2 407.2108_144.7 0 939871.1 3327390.6 3361366.2 0 1044312.9 0 0 0 0 2424206.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3337032.4 3338270.7 0 0 0 0 0 0 0 0 0 0 0 849762.5 0 0 0 0 680579.9 0 665417.5 0 647004 3922949.3 3852187.9 1044802.1 324193.1 3153898 3106341.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3388064.7 3455490.6 0 244408.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3124175.4 2972957.3 297581.7 211690.9 2973486.5 2999513.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3011302.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3378023.2 3437180.9 184745.2 433007.4 3030662.6 2721909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3093491 2940753.1 0 0 0 0 0 0 0 0 0 0 0 253242.4 0 1419139.1 0 0 0 0 0 0 0 4165446.8 4066114.6 461672.9 0 2739785.4 2734691.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3387689 3301079.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3414686.1 3354877.5 21755.4 0 407.2108_144.7 - - - - - 407.2108 144.7 4 407.2205_169.4 1355681.5 1943496.7 922863.7 922451.7 184466.6 0 0 0 0 0 0 178672.2 0 0 0 150065.2 0 310504.9 0 505834.7 333960.4 0 0 0 0 909246.9 1068455.4 0 502626.6 115375 161304.9 210219.5 182007.1 347346.8 0 100636.6 0 0 0 257675.7 0 252229.3 0 240258.5 0 0 0 0 871026.4 837803.3 2089335.8 2276474.1 1129939.6 1158692.1 105932.2 983088.2 0 0 391464.7 299970.7 306367.7 0 1244063.7 0 242508.3 350171.6 190779.7 290708.4 533097.5 274813.1 0 561234.1 113873.4 0 1064014 1070003.1 331686.6 97568 556189.2 323532.4 0 214263.2 0 149068.2 0 0 0 0 287223.4 0 275621.9 0 269553.7 9945.1 0 485771.5 583012.6 1044688.7 924253.2 2258178.4 1744531.6 783313.6 782489 0 502524.1 378057.6 0 360347.8 314716.6 341172.4 0 0 0 101851.5 300746.5 0 0 389314.1 0 0 0 0 0 821012.1 337637.2 1625223.1 0 0 138397.6 0 204215.1 346059 0 0 269802.6 310524.9 0 0 0 230318.4 307475.2 126002.9 108866.8 0 0 1516888.3 1148210.3 1102885.3 2278986 1815074.9 1186744.4 587759.5 0 0 272559.7 0 0 0 0 184187.2 0 0 0 0 0 0 186058.1 0 73397.1 0 341540 0 0 1019429.5 582840.9 0 261605.8 138700.4 135088.8 0 0 0 95435 0 455340.5 0 0 0 0 84021.5 0 0 0 427378.8 0 0 1133011 1154922.2 1833552.8 2028030 1051210.3 1019937.1 0 0 123201.5 0 254236.6 193943.6 0 172334.5 0 272174.5 0 175409.8 805986.8 210188.8 0 0 212943.2 0 0 245015.2 951058.1 1053024.8 0 365273.4 0 644889.5 0 560509.1 0 577629.1 121697.5 118976.3 0 269620.6 0 358353.5 224708.2 272026.3 201780.4 298664.7 0 922669.6 887317.4 2074944 1798262.1 407.2205_169.4 C01192 Palmitoylglycerone phosphate M-H Unique NA 407.2205 169.4 2 407.244_209.7 0 2491530.6 1537193.9 2114506.2 6023636.3 0 0 0 0 0 2907073.8 0 0 0 0 0 0 0 387089.5 0 0 0 0 1683091.3 0 2177345.8 2262685.9 0 168949.4 2556889 0 0 1514046 0 0 1587173 2011640.1 0 0 0 0 0 0 0 0 0 0 0 1351802 2051662.6 2737690.2 3797890 2132534.7 3169605.5 0 0 0 0 1140322.5 81512.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2377539.8 2493565.5 0 0 0 0 0 0 0 0 0 0 0 0 2474418.1 0 2043666.5 0 0 43435.9 0 0 0 1820027.6 1771851.8 2512605.4 1695008.3 1729176.2 1685349.8 0 91403.6 168506 0 0 0 0 0 0 0 0 2827587.6 0 521569.6 1815859.7 0 0 9395.2 1305098.7 0 3022439.9 0 0 0 0 384171.2 0 26673 0 0 0 0 1803930.7 0 0 0 0 427077.4 0 0 0 0 0 1755870 2493519.9 3404696.3 1483988.3 1073837.7 1371294.6 899177.8 1489269.4 310787.3 3741492.3 0 68553.8 0 245047.3 3678966.3 143039 601074.7 0 1839872.5 2700.1 0 0 864093.7 58756.5 0 0 0 1204740.4 1232379.8 247337.3 1193880.8 81185.3 0 0 158026.3 44771.7 2337954.1 0 0 3304653.6 0 1508804.3 0 2641530.7 2930570.4 6402980.1 0 0 3737021 0 1599796.9 480854.7 2462297.8 2589642.7 2048131.7 1903678 0 0 0 0 21518.8 0 0 1339437.1 0 0 0 292145.2 217794 0 0 0 0 0 0 0 1943439.1 2384683.3 0 0 4084219.7 0 0 66582.6 0 96551.1 1174039.3 1525959.8 0 168075.1 207463.6 0 2827743.7 0 0 0 0 2964719.8 2474522.6 3613536.7 0 407.244_209.7 C09063;C10767 Asebotoxin II;Dimethamine M-H;M-H Multiple NA;NA 407.244 209.7 3;3 407.2445_100.9 150955.9 98541.6 63732.9 59046.7 488160.2 0 0 0 0 0 56766.1 88021.3 0 77150.7 0 0 0 0 81961.8 0 0 147911.7 0 70046.8 15673.1 56170.1 53070.4 0 183566.1 31196.6 226789.2 0 87942.6 0 0 90217.4 104596.7 41376.3 389612.7 0 0 82548 0 0 0 0 0 322380.1 43277 74980.5 98355 39419.4 170481.8 110702.7 0 0 0 0 115234.2 378422.1 0 0 78833.7 0 0 0 0 0 125080.7 0 0 0 258208.2 0 56742.2 51234.8 0 55792.9 19748.7 0 0 0 123967 0 0 0 0 0 372056.7 0 92213.6 0 42630.9 18895.3 0 22496.7 80658.7 145629.4 71873 177744.2 66690.5 74893.5 75614.8 0 60973.4 101694.2 0 0 0 0 0 123276 0 587051.8 176005.7 0 106769.5 113222.7 0 0 204979.2 95017.8 0 81489.1 0 0 0 21878 40633.1 0 83686.2 0 0 0 43487.9 35435.9 0 0 0 157152 78647.4 0 96524.9 0 0 0 141155.4 130443.9 92851.5 80480.3 86772.2 47592.1 19686.5 25848.2 198712.7 199056.7 73149.6 21713.2 0 38150.8 194944.6 112741.4 15072.3 0 42377.5 343222.9 0 0 85522.1 70721.2 163187.6 0 16674 67254.5 68771.3 68713.2 22842.4 62475.5 0 124221.5 56520.5 72973.3 435593.3 0 424859.4 160559.3 0 0 0 0 58713.2 348676.6 0 0 101184.9 0 96406.9 77037.5 252348.7 213622.5 44207.7 36032 0 0 0 0 172446.6 0 0 4230.2 1502.7 0 0 0 0 312702.1 0 0 66805.5 0 0 0 41682 29489.5 0 0 109182.7 0 0 365742.3 0 314448.6 40276.7 0 0 223188.2 14680.3 0 0 0 0 0 0 138436.4 26110.4 210493.3 86326.1 407.2445_100.9 C09063;C10767 Asebotoxin II;Dimethamine M-H;M-H Multiple NA;NA 407.2445 100.9 3;3 407.2578_210.4 2396101.3 3796138.3 2291867.4 2559789.8 3895499.7 5225461.5 3090758.6 1869225.3 2832705.5 4582233.2 4848666.5 3139633.5 5850164.6 4031767.3 5256522.8 3636772.5 4098763.4 3427541.3 2587667.6 6085514 3874224.2 3092467 4084916.8 4546916.5 4801055.8 2343314.7 2216592.6 2953812.6 3215095.1 3090734.9 4775454.2 2265033.2 3178550.2 4138164.1 3891228.9 3218335.4 3086044.2 3097479.2 2453892.9 2300290.2 2885710.9 2401448.3 5565051.3 2363397.4 1331667.3 3000858.2 2487037.7 1270879 1121934.4 1827789.2 1587894.4 2524660.2 2512061.4 2027974.5 3382292.2 3237712 3452847.9 3273968.5 6950334.8 4432127.8 2884908.5 4727735 3064352.3 3274171.1 2126116.2 4904169 2031102.8 3920905.7 5732330 5244021.8 3898928.2 3295767.9 3472569.4 3427342.3 1685675.2 1697235.9 3559798.1 4072022.4 2858572.2 4873792.2 2331080.2 4203398 3278015 3748014.8 1811843.2 1739946 2104421.9 2005162.6 5178965.6 4299012.2 2864195.4 1674505.7 2035972.9 3899571.4 5271748.9 2241730.9 4036696.3 1349508 1084665.4 1212780 982557.5 807031.7 613283.2 3775204.9 3056766.9 2842169.8 3005611.2 2540172.5 2869817.8 3473250.2 3938688.1 2951450.4 3114343.8 2116680.7 2992184.9 2445988.7 3437155.7 3385136.6 3221174.4 3604930.9 3411932.8 3121275.3 2218974.4 1359597.7 2796084.5 3072868.8 4345885.6 3555866.7 4975008.2 3161160 3142263 2744527.3 2626802.7 2132681.1 4494586.1 8173665.1 4770697.8 0 4941174.1 5165523.2 3832365.7 3095150 3562229.8 3667668.5 5018006.9 2974191.5 1965306.7 2069614.1 2236722.8 1177766.7 863914.4 787721 3661726.8 3457618.7 9130722 4361074.8 4045733.3 4524233 4623089.4 3665574.1 2917434.6 2628302.8 4018861.8 5466995.5 3613055 5472368.1 4488006.6 3977009.5 3092011.1 2871155 4689121.5 2884747.2 3726788.1 1732336.6 1538157.5 1700286 3965400.6 3527115.4 3715377.6 3188152.6 3189697.6 3346916.8 3720397.1 3184945.9 3587315.6 3864368.2 2887109.2 3017771.6 2882853.4 3520790.4 2979931.8 4817955.3 2794943.8 3072195.9 3352960.9 3342618.7 2600113.5 2567947.1 1165515.2 1269450.2 932722.6 838193.1 2966783.1 4393225.8 3044713.1 4153371.2 4141466 4916314.6 3319346.2 5323227.4 4834156.2 3402708.9 2182250.8 4961635.8 4189277.1 3981458.6 3154021.4 3659617.4 3850528.1 3299400.9 2928183.6 3988767 1440033.6 1497665.5 4611827.6 2363897 3393592.8 3705214.1 5991182.5 3005423.2 3819938.5 3532398.1 3695252.3 4688402.5 0 2666097.8 4472496.5 3933517.7 5019658.5 4650292.6 3543289.4 3341345.5 3034257.3 804750.5 842676.3 1402420.9 1871142.3 407.2578_210.4 C08581;C14663;C19901 Azafrin;Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 407.2578 210.4 4;4;4 407.2799_83 2144462.3 484169.3 2353895.3 2444591.7 1359138.3 5473317.4 531854.3 18065777.4 1560751.2 0 0 579122.5 0 0 738562.4 0 0 1233333 1747214.1 0 0 2816159.3 612776.8 689670.9 8065912.2 2896178 2494516.2 918200.6 3816727.1 0 0 27812200.1 0 0 358.4 0 838284.7 2976061.6 1651397.5 0 1436742.1 0 263902.7 23481.9 0 5608522.6 0 1324095.3 2701467.6 2568588.3 693529.1 173757 912325.5 979671.2 405993.8 226998.1 1569870.9 2048868.6 0 7659349 4552929.1 13951987.9 411163.4 334541.4 9258315 328653 1217848.7 0 0 0 32684167.8 0 374237.7 205551 944118.1 1104772.6 183514.7 353447.4 145698.8 179705.1 0 149939 191246.8 0 0 928412.6 0 69175.1 19726799.1 0 5629264.2 0 6073048.7 102399 0 108470.1 0 711240.4 1009158.8 50741.8 1230122.9 4126072.4 4026265.3 515071.8 1431146.9 548362.4 0 192734.8 0 685986.5 0 4446954 0 1768561 363922.3 687161.7 877268.5 2807.9 1006514.8 13664794.9 6894187.2 0 0 4661666.8 362922.2 35981.6 3004417.9 0 646668.4 683399 24325.9 0 0 6737111.3 0 0 120329.3 0 14146224.7 0 1095566.4 909812.7 5336969.3 0 2434609.9 0 6849173.3 7009398.9 1647623.6 491080.4 3945198.6 1670261.6 21247415.8 0 810266.8 2177532.2 4382720.7 138528.1 0 611192.6 0 3540945.8 544806.6 0 517872.9 3766362.3 0 1360329.7 71301.8 2784157.9 169191.6 95401.1 0 3311415.6 2039913.9 0 1019500 661528.5 0 619030.9 0 1005417.3 1111414.6 0 163441.8 791582 722133.6 0 0 4638930.1 2295923.9 300362.8 28786205.7 332518.3 24836.3 257506.2 4572868.9 5253241.9 779960.1 1040276.8 1724999.5 1739858.5 754266.7 1262579.9 703542.9 847511.7 1110534.1 749733.1 602839.6 774836.1 695659.9 614819.6 39727798.8 715687 761566.4 590124.9 551312.9 653045.3 2393387.9 698339.2 677412.8 1008055.7 2022477.5 1669072.7 1367040.7 1283552.7 670673.5 709907.1 617512.9 540226.7 699048.5 0 3196870.8 664291.6 0 534911.8 8886783.1 1118611 713656.2 719957.6 2286109.9 708567.3 677652.1 1524124 1513378.2 955627.7 1557751.3 407.2799_83 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 407.2799 83 2;2;2;2;2;2;2;2;2;2;2;2;2;2 407.2824_296.3 1057299.1 471140.7 867980.9 870721.6 1245324.7 505293.6 1722655.3 397219.5 681422.7 0 1154465.2 693612.4 0 369476.9 829944 733515.1 700947 552858 345870 323556.6 726585.6 571377 535836 737861.6 529051.1 453906.4 221716.8 446752.4 873373.5 813243.3 409186.9 453270.4 236274.3 906641.3 569756.1 173357.5 762820.9 952266.9 598277 344424.6 472719.6 711035.4 506874.1 560831.4 516765.5 388874.4 369089 373333.8 635809.3 328008 196141 498458.9 332377.7 702734.4 924514.7 507151.7 623025.8 1004796.1 757005 949788.3 409676.9 1763767.4 483003.4 388973.8 500759.1 714690.4 935664.8 1390560 379866 649756.5 844047.3 403856.8 723664.3 487349.3 447144.9 281589.7 610210 571781.1 611674 999806.7 225550.6 396986.8 780583.7 151940.3 295325.5 572962.2 378852.3 382686.5 335218.8 270383.4 871047.1 230218.1 609609.4 834390.4 404793 735644.4 396034.4 836991 426405.7 413931.5 441676 357506.8 622769.9 229489.7 758046.3 262978.6 348028 593137.3 291206.7 837203.9 398933.2 597909.8 254765.4 410467.3 799268.9 408785.4 432935.9 261865.3 387562.8 439351.5 567031.1 454160.1 1341935.7 371390.4 292239.1 716947.6 708051.7 664511.5 568488.6 769037.2 460908.1 329105.2 852516.7 1065252.6 418988.5 460807.7 730245.6 584985.4 870670.8 797728.2 457216.5 925628.8 684567.9 1945797.3 717708.2 514011.3 627220.3 594342.2 521066.4 367196.3 566612.8 604697.2 413626.2 296337.4 939226.2 683069.9 526074.5 554804.1 318883 754513.6 558558.3 408198.1 276568.4 233423.8 475023.4 752621.2 329918.4 295838.8 1389041.2 424838.5 243132.3 535025 670268.2 414448.6 564325.6 396024 1025465.7 398494.6 559503.1 385576 754329.1 785174 468545.3 1435742 529519.3 566758.8 1219985.6 1099186.3 227265.7 1143125.7 758779.3 904377.8 675423.3 1333696.2 278092.9 561119.4 498425.7 753530.2 411441.4 661365.6 805348.6 1174077.8 580299 514162.4 1296280.5 271185.2 806532.1 423280.8 227120.9 580826.5 714938 319908 572924.6 290573.8 1008908.5 415044.6 117500.5 1070820.7 504586.9 136551.1 436414.2 181428 180069 776454.5 535300.5 650741.6 510383.6 885823.5 756975.2 884618 697479.7 232731.3 1075433.3 926242.2 1051397.6 916973.3 646652.8 965279.6 870757.9 233005.6 606017.7 154873.7 389619.3 483831.1 882556.2 517871.3 1036939.1 407.2824_296.3 - - - - - 407.2824 296.3 4 407.2917_170.9 162371.8 101702.1 118539.9 145587.9 253214.1 377858 253620.4 159553.9 491730.9 192801 329406.7 463267.7 292773.4 114556.3 235749.5 137231 74724.4 321246.2 448576.1 152312.7 278896.9 524361.3 470178.6 220622.7 317192.6 119361.9 110181.1 254513.6 479229 193125.5 335134.5 104051.3 369070 184205.9 352249.6 252061.1 334741.2 253900.6 203925.6 133101.7 171703.3 300821.2 161818.8 146047.9 250023 398918.6 119328.5 130347.7 103774.6 86868 101684.3 66731.5 82515.3 117387.3 320711.3 127628.8 353433.3 398351.5 323657.6 84685.7 315280.5 406129 126108 276037.8 439774.8 199049.6 396883.7 385676.6 230460.4 226767.6 134177.9 208387.7 326496.8 371665.4 157233.2 152191.5 186210.5 228669.8 172442 112937 303722.7 266073.1 300658.6 193303.3 173542.2 553149.7 226302.2 355014.3 146001.1 204963.2 204552.7 227621.6 105105.2 353244.1 114794.6 287962.7 162932.6 141211.3 117261.4 62217.4 70344.4 122562.1 121814 197112.5 258604.9 197363.9 251600 170520.6 287474.8 161856.4 87204.1 263213.3 180271.4 330831.2 139643.3 404032.7 333544.6 84941 89395.3 243121.5 176425.1 192672.5 0 307438.4 299827 236443.5 470087 439380.3 132901.1 157761.8 245660.8 426753.9 0 167687.4 140709.6 306708.3 204975.8 316136.7 220989 370332.4 238576.7 368665.9 191452.7 0 388046.9 257011.9 133757.4 109832.7 0 87109.7 248208.6 381178.9 242122.5 142678.4 288258.3 189847.6 109583 137370.2 112079.2 131958.1 275423.7 228504.4 109113 122385.7 307076.4 485092.8 411009.8 156804.7 213448.4 106740.3 107459.8 404790.6 186534 139107 131283.7 0 104405.8 221095.1 419421.7 226712.5 135436.5 343078.5 240533.3 436499.2 151324.6 88291.2 345952.8 247739.6 511520.8 197021.7 209849.4 109167.3 247122.6 156195.2 297955.6 579821.3 348007.4 279730.2 220234.6 191433.6 104904.2 108729.9 139440 0 527368.7 299352.5 364485 223488.2 547460.5 165684.5 188009.2 247553 340515.3 156844.4 290715.1 189599.8 490823.2 233312.7 134239.5 329235 441956.5 218650 119786.3 99882.9 0 173584 204038.4 172838.1 0 152823.4 215832.5 77688.3 160297.5 137124.7 383154 201300.3 370856.8 382197.4 113128.6 167624.1 165811.4 403076.8 0 118940.3 130157.4 209812.9 245695.2 407.2917_170.9 - - - - - 407.2917 170.9 4 407.2929_294.9 1365048.4 1168971.2 459043.3 400253.8 344932.8 550699.1 854068.6 882071.2 433229.4 834711.8 436712.3 530881.9 990076 676809.9 401558.8 434601.7 360842.1 404663 957804.7 640287.6 416880.9 501999 853584.1 689214.3 976842 534425.8 398826.8 479125.2 1019616.5 540517.6 351287.3 80565.4 342804.7 552720.2 912667.8 526223 808464 997954.6 860871.5 943035 752613.9 776098 667818.9 193731.8 648849.7 793637.8 643866.8 562310.3 292915.8 834672.7 461690 665572.9 1097979.3 136331.7 895283.4 702586 764488.3 681189.8 1109518.1 757536.2 731312.3 468684.8 662871.8 1009416.2 630582.3 1057685.9 723284.4 498535.2 180959.2 575812.1 541599.1 388037.4 368065 852780.5 695892.7 309806.3 353574.5 671812.8 596428.4 885808.5 524915.9 486801.8 824813 322431.6 593551.4 428401.7 422202.1 521153.6 1050746.2 519068.1 927223.6 650172.2 872434.2 834377.1 1231731.4 387197.7 487321.6 325344.1 253397.5 369983.3 522667.7 369825.6 589232 576281.3 520940.9 514061 571322.4 676896.8 541798.8 601582.9 408238.1 787396.4 213841.3 633649.5 308357 344729.7 667232.5 586292.7 744296.6 458328 579180.3 714673.7 900127.6 261968.7 497073.2 609808.4 1351911.9 546782.3 990778.1 475668 615382.6 803435.9 623218.7 512179 817167.8 1544976.7 942379.7 512496.1 732093.4 1067057.3 518998.5 740822.9 480279.6 0 516464.5 445763 943689.6 680639.9 470794.6 202491.4 755410.3 443890.9 755926.1 470024.8 1393226.4 593019.3 854779 632074.2 642846.6 697329.6 451697.2 427569.1 470424.1 657978.4 659143.6 676921.5 461679.6 734001.4 668585.9 537475.9 591737.1 430277.7 469972.3 454385.9 322060.8 311744.1 546804.8 765562.6 766595.9 495525.9 304023.7 475730.6 1263683.1 834693.7 552002.1 441162 705999 767375.3 1401378.5 879888 582567 581345.6 388564.8 236836.5 782044.9 961520.2 1165630.2 1011933 442014.4 333896.2 435024.3 254445.4 578718.2 0 1083941.7 874767.4 580795.9 757574 1222754.3 1445271.5 883808 567151.6 469763.3 537908.2 1108720 434601.3 982825.5 850799.9 287472.8 476190 397846.6 738904 512879.8 654366.2 1168219.1 917652.7 690011.9 463050.2 0 564228.3 548201.8 430275.3 240756.5 684186.3 570722.9 691901 889608.7 594065.7 607559.3 521167.6 574945.5 652896.2 449159.7 503746.2 338799.5 495997.9 420094.3 407.2929_294.9 - - - - - 407.2929 294.9 4 407.3181_278.1 3214166.2 2918348.6 3560195.3 3488266.7 3881819.3 3578520.8 3935293.3 3909987.7 3322277.6 3661795.6 3731795.1 3679420.6 4043699.1 4384766.6 5075276.9 4769464.5 4072948.5 4254567.1 5044443.4 4397282.3 4698373.8 4993773.2 4465258.5 4485674.4 4917020.1 4380629.7 5009582.6 6044841.7 5261942.4 4135503.9 5096030.5 4816527.8 4752290.9 4533943.8 5776710.9 4823819.7 4869687.9 5073199.8 5021873.1 4540561.8 5151427 4690222.9 4764049.6 4796769.7 4782071.3 5390943.9 5038818.7 4374377.2 4484321.7 4316146.2 4180263.1 5062547.9 3442003.1 3665260.7 4728128 3994730.3 4301905.8 3878753.7 4897142.4 4378276 5034582.7 4845158.2 4492859.7 5019630.4 4288970.7 5344434.6 4718035 4179308.7 4593604.3 4615704.7 5206493.6 5143362 4599132.1 4605227 4370275.9 3724036.8 4673209.1 5168546.6 4272190.4 4386122.9 5282138.6 3878216 5027821.3 4144294.8 3849678.2 4042979.6 4455282.9 3994531.9 5367657.2 4637605.2 5113831.3 4737294.9 5516750 4726777.7 6506536.4 4401989.6 4887950.5 3147310 3097045.2 3697274.6 4263610.5 4529916.2 4253653.2 4362985.4 4144573 4238054.3 4499532.3 4126154.1 4378106.2 4692766.1 4981662.2 4537810.9 4245004.8 4754729.7 4433302.4 4219815.3 4558480.5 5397366.5 4156394.1 4213152.4 4983450.8 4939517.4 4592133 3314595.8 4456817.2 4064883.8 5127309 4606855.1 4861709.6 4606724.9 4541086.4 4250006.1 4225156.7 4454723.5 4860600.5 6337994.9 5081680.2 1266708.7 4718964 4014430 4829565.3 4496556.3 4995039.5 4698486.8 5066313 3921626.4 4843255 4959755.5 4641183 3475270.1 3260784.1 3045719.4 4260210 5038109.7 6354409.3 4702560.4 4872938 5077917.7 5015908.1 4581843.1 4833924.4 4255919.6 4756951.4 4486976.2 4485496.2 6429283.2 4886916.8 5543352.9 5177354.2 4027088.4 4110848 4698657 4631259.6 3673372.4 4073957.1 4702804.7 5135114 5237333.3 4342770.9 4279273.1 4183759 4542215.4 4060149.8 4482087.3 4200205.7 4865410.3 4921822.9 3910759.5 3857456.2 4274038.5 4853689.3 4869113 3625144.6 3940126.4 4663069.2 4410934 5023315 4995754.9 3558380.3 4567872.4 3968588.8 4358692.7 4297806.7 4734460.2 4567254.1 4189058.9 4801591.4 4874978.4 4608186.9 5146697.2 5059800 4209688.2 4664732.1 5240868.6 4505428.4 4533737.2 3917134.8 4446013.1 4254183.9 4365656.5 3994896.4 3850448 3935141.1 4758229.5 3614676.2 4390304.1 4721180.2 4280802.2 4815668.8 4343788 4598429.1 7898661.2 4219322.9 4448360.3 0 3917148.1 5049956.1 4792039.2 4220333.2 4517424.1 4963371.1 4638569.8 4410718.5 3458242 3382321.2 4162391.9 4429228.5 407.3181_278.1 C10813 Kurchessine M+Cl Unique NA 407.3181 278.1 4 407.3531_295.1 719812.5 0 560787.1 201978.5 426897.1 2840173 2967901.7 593219.8 1931728.6 1741646.6 185507.5 475862.1 0 0 684499.7 0 0 446477.8 402818.7 304447.2 921902.5 418065.8 616295.8 0 368900.6 346687.9 0 245463.6 250528.5 485995.8 0 2003223.1 1064243.8 598518.7 0 434564.3 0 524900.8 2227210.3 0 661614.7 1088467.4 1216579.8 0 1787103.7 3028843.2 253342.2 2765763.8 183802.1 0 156454.9 0 0 334726.4 577194.4 909097.7 0 0 671701.4 1438437.8 0 569827.6 281091.4 399704.3 0 1064721.4 2173350.2 521027.5 1153814.5 0 0 0 2460026.8 0 285342.6 161149.3 0 2716541.9 419203.7 284717.4 1131689.1 0 0 0 1961582.5 1736500.9 1431305.1 0 1885361.1 195917.6 358946.6 0 0 0 0 382581.3 1307245.9 309478.9 287590 333527.7 0 483733.2 403827.5 0 660974.2 282763.7 0 0 0 837830.4 0 718536.1 787908.9 0 654828.3 0 1118290.4 0 0 2599698.9 0 0 0 570142.1 318828.1 0 0 545057.8 874704.4 0 1013467.8 0 0 753758 0 344060 0 0 2172191 0 1379086.5 0 525117 0 1894350.8 0 481044.1 0 0 1470035.2 0 0 0 0 661257.3 0 0 393703.8 0 0 448513.5 477528.7 0 0 0 0 447715.1 0 2686749.6 0 0 0 0 293730.6 0 0 0 0 0 566629.7 3370557.4 0 0 0 0 0 0 0 0 437708.5 0 0 0 0 0 0 965029.2 0 0 0 0 0 0 2929999.9 488825.9 0 0 0 0 0 0 1288226 1017033 0 0 0 0 0 0 466471.8 0 0 0 0 3118206.6 0 0 0 0 0 0 0 0 0 0 0 929868 275813.5 0 0 288637.1 753513.6 0 393859.5 264183.5 0 0 407.3531_295.1 - - - - - 407.3531 295.1 4 407.8544_131.6 0 0 0 0 45563.5 0 37621.4 126204.2 0 0 0 35292.7 192531.3 0 0 0 71604.1 0 91502.4 0 0 0 116412.6 0 0 0 0 55700.4 0 0 0 0 93646.5 0 0 33080.1 0 0 0 93587.1 100590.5 54125.4 65263.7 91847.3 0 0 0 0 0 91512.6 91397.5 0 0 0 0 128990.7 39532.7 97388.6 0 0 86785.2 0 32066.6 0 0 128261.6 148464 31758.2 0 0 0 0 0 92902.6 0 0 0 0 59482.5 0 0 110118.4 0 0 41755.4 49920.3 54610.7 0 0 45493.3 53470.2 0 175228.7 46037.4 113887 92400 0 86223.4 0 67146.8 0 0 147815.8 0 0 74555.5 0 0 46244.6 0 121938.3 0 0 0 35746.6 0 0 79495.2 0 59736 0 0 59251.5 72681.4 138611.2 0 0 26391.3 143909.3 0 66778.5 0 38886.4 0 51253.4 30784.7 107167.6 0 94503.1 86177.9 0 87922.8 0 0 134314.8 0 0 0 0 0 72130 113044.6 67270.3 0 0 0 39050.8 0 56527.6 47446 57921.3 0 0 0 54733.7 120019.3 0 0 80440.6 0 81720.4 78541.3 0 0 0 62675.8 0 0 0 75048.5 0 52765.1 0 0 0 0 0 0 0 174194.4 0 0 0 0 196940.6 67466.6 0 0 80126.5 0 0 36585.5 0 0 0 0 0 126942.8 24056.6 65008.3 32052.3 88453 0 61941 0 95923.8 0 0 71773.3 0 0 98241.6 0 0 0 0 0 0 45960.2 0 0 142675.6 0 0 0 0 0 0 0 0 0 0 0 0 135634.3 124917.2 0 407.8544_131.6 - - - - - 407.8544 131.6 4 407.8637_143.1 250470.1 0 25970.9 56800.6 359019.5 341374.5 261111 206397.4 352634.1 333521.5 244060.2 489074.8 256933 59127.9 304476.6 421085.5 392107.5 219343.3 271326.4 255206.1 369866.7 371101.5 477925 324864.9 420043.4 0 6093.7 289286.5 137873 186634.8 419008.6 202342.1 320076.8 452621.4 101643.8 391301.3 465566.7 367973.3 196918 342026.1 357846.6 161748.1 154436.1 376398.2 231366.7 232002.2 201128 281130.2 0 27591.7 0 0 0 0 253473.5 539506.4 539504.3 54748.4 505102.3 212645.2 323421.8 32798.9 279712.6 269654.7 153869.4 119843.6 233194.5 312285.2 257784.7 338237.5 284386.3 432613 133382.6 407327 0 0 216093.8 148548.8 282164.7 485942.5 330937.9 167473.6 281911.4 369018.6 303227.6 148994.4 253098.3 155256.8 110438.8 186831.5 262590.6 311647.9 153267.8 325819.9 572563.9 182830.6 296378.1 90667.9 193915.3 127789.1 85050.6 105513.8 59163.4 220854.1 277119.6 257864 216370.4 247753.3 354325.4 148492 388950.5 168434.2 403303.7 371512.1 424409.2 161345.5 52957.1 167166.2 350601.1 433793.2 242376.3 209130 402339.7 101768.8 333231.6 196297.4 222964.5 346545.3 330282.9 457090.3 243040.6 292010.6 54749.5 137966.5 574153.8 411572.7 279491.7 124104.9 385826 247794.3 266283.5 469038.7 296064.7 249460.2 233629.2 198250.7 55214.5 167890.9 0 148566.3 50197.6 76328.3 205410.2 199391.5 242306.1 189482.4 209340.5 282578 283348.7 208635.9 213939.3 364000.2 193732.9 235163.4 145391.2 562757.6 190057.2 399073.6 219095.5 221379.7 268956.6 381895.1 405170.6 179312.1 148352 219170 300564.8 279543.7 144513.2 176192.8 450467.1 102419.8 491215.1 461366.9 49873.6 129208.8 443912.9 338423.1 231236.5 352097.8 509604.1 551408.4 334232.3 174652.9 289310.3 234593.7 0 0 124910 0 54583.8 207890.8 155625.8 166305.3 400826.3 414817 189415.2 316552.4 231315.4 272905.6 418258.2 210648.5 133162.9 146474.1 317027.9 347510.4 387746.4 102112.2 213273.7 282296.9 424870 389524.9 79965.5 138977.8 471234.7 154857.8 170970.3 520354.7 402650.9 227034.3 126266.2 279849.3 446795.8 309921.4 352796.1 317962.1 153576.7 246298.7 285600.9 216108.4 346777.1 554747.4 307390.3 82927.3 105405.2 50099.8 173451.6 407.8637_143.1 - - - - - 407.8637 143.1 4 407.9484_43.6 537252.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313090.6 280039 0 0 0 421313.8 0 0 0 810880.6 0 0 326687.8 0 0 0 0 0 250300.9 0 0 0 0 0 980075.9 0 1193061.7 0 0 0 0 0 0 0 0 0 0 269023.7 71000.9 681016.8 435728.2 471921.8 663073.1 928672.8 417948.5 234096.3 348818.9 476885 201360.3 626670.7 535611 362527.7 0 0 1224180.8 0 0 0 0 355291.5 817627.7 0 679762.7 0 461996.8 0 212277.8 45376.5 0 345624.1 267021.7 444041.8 0 296661.8 810317.7 637996.6 297834.2 1080683.2 0 0 0 0 0 0 77808.7 0 1085178 328313.4 298263.8 0 445343.3 1163489.1 0 1030252.1 199656.6 0 352742.4 0 0 358066.3 348008.1 446392.3 0 0 0 613253.9 643388.2 0 0 0 184808.8 468986.4 0 0 0 591702.1 0 264328.6 0 513402.3 0 0 322085.4 673466.9 0 0 468706.6 0 0 0 0 0 0 254098.8 0 0 226469 0 0 0 399820.9 0 0 657520.7 339843.1 0 0 277243.7 0 224197.2 0 379039.7 0 0 0 0 0 1261203 452177.4 0 0 0 0 0 0 0 0 0 0 434969.5 0 0 0 0 0 744791.9 0 0 0 0 0 0 0 0 0 0 0 279829.3 473735.7 0 666790.1 0 0 408694.7 534907.5 763275.5 154268.1 426023.3 0 688375.3 0 0 345465 0 0 220408.3 0 0 777705.1 358820.8 0 352301.8 0 347963.5 279667.6 0 0 414255.5 0 0 401850.9 260166.5 1572514.1 0 0 0 0 436642 407.9484_43.6 - - - - - 407.9484 43.6 4 407.9891_19.6 944535.4 1154298.6 1005752.1 1059130.8 913747.2 1037092.9 849535.3 928001.3 857985.1 887580.2 909281 1182320.5 1006027.6 817402.5 3001441.9 828284.2 997909 995228.3 817799.8 887398.5 1118938.7 912341.1 4029701.8 987749.6 880089.4 1015894.9 1146631.7 825243.7 1092289.7 869763.9 845895.9 919881.7 939447.9 813035.7 1080083 2418663.9 868956.3 822635.9 876490.4 893629.3 988142.3 811032.9 764616.1 755863.8 790736.9 833369.8 808060.8 760231 1001217.5 956313.3 1195987.4 2872633 1055855.5 1569398.7 883002.8 2914492.6 983179.7 896945 886868.2 822281.1 1034911.7 858796.9 839122.1 848260.8 919256.3 1091977.3 826254.2 1054691.7 1216743.8 808240.3 828995.9 811858.6 799000.3 777578.4 742608 2951907 967495 1068864.2 892722.6 727203.3 908290.8 978938.2 893379.7 893999 844400.2 761618.7 928969.1 776727.9 747903.8 708125.9 809145.2 2660177.8 674498.5 759518.6 737147 741155.8 1014252.5 864382.6 1018426.2 1207492.9 1124993.7 1106884.7 802072.6 820572.2 988724.9 954639.2 1121540 843391.5 889226.1 825143.6 939773.7 846365.3 828074.6 869213.2 945474.4 921615.5 1199142.5 1022862 827864.9 735675.7 769291.9 1212973.6 804075.4 995341 932884.9 953611.2 3572776.2 782583.5 1181201.4 804720.2 768181.1 799684 947700.3 819022.9 798245.7 781718.7 815276.7 0 860803.6 700839.5 1043617.7 778242.6 843035.9 2634706.2 946968.4 1197749.5 773295.8 1438555.8 2754556.3 782364.4 753756 1553763.9 800877.8 706151.6 814106.8 2816701.2 1148676.1 737172.9 3030278.7 798977.1 1625538.6 830634.5 2837957.7 932700.7 785847.8 910760.8 602173.3 1634997.3 864279.3 1060105.7 717142.2 768230.9 870476 980004.7 1525645.5 823728.6 811664.4 756604.8 715460.9 1862476.1 770081.9 1998354.7 738917.3 738917.3 762125.6 791304.1 820357.8 1855281.8 811429.8 812376.4 733235 839879.5 778652.6 784159.2 782122.5 734219.5 911372.4 1022683.5 880607.8 1217260.6 1071788.5 906795.6 1236586.8 930166.3 945509.7 881339.6 1123440.3 1071537.6 1147110 1148514.4 893172.7 861817.8 1286597.5 864435 1176799.1 899204.4 772784 934443.4 1020667.8 961748.6 934270.1 1124286.4 522981.7 4238762.9 922731.3 1119462.8 1093465.6 1102567.5 891617.9 1529279.2 1188811.4 746837.9 800948.9 838460.1 0 835788.3 823198.9 915889.3 901177 953459.3 947050.9 859636 755166 1039831.2 1150153.8 1359765.4 806281.9 407.9891_19.6 C12675 Benzylhydrochlorothiazide M+Na-2H Unique NA 407.9891 19.6 4 408.1482_62.3 122852.8 0 0 62768.7 111498.6 461774.5 957254.9 138346.5 0 0 0 0 196145 462622.1 288099.7 119788.1 0 183300.6 610968.3 0 0 108184 821159.8 0 319954 190807.2 0 211638.8 132384.9 0 0 138373.9 250531.8 0 1322564.5 0 0 286619.8 942636.4 365891.7 0 0 294092.7 241330.4 0 641095.8 105680.6 800487.2 75544.4 111727.8 234089.9 0 0 126913.1 208901.7 638010.1 0 0 260513.5 48721.2 0 0 602513.5 338465.9 0 0 0 0 210827.7 0 0 0 200480.2 1046217 0 151568.5 0 328879.2 0 152152.6 0 144285.8 0 512571.7 0 0 86406.8 296021.4 149546.2 0 1133485.2 0 663315.9 1137228 414779.1 0 150840.6 93319.4 178998.6 17768.6 145578.4 178248.4 131270.5 0 0 0 0 0 0 0 126327.7 794533 118323.8 0 0 365039.6 0 227730.9 0 0 0 279625.1 0 229965.6 0 0 298798.4 0 0 0 122465.5 1138077.5 361526.6 1295760 0 847215.4 281861.3 0 0 21213.7 202702.1 496367.1 89791.1 239922.8 276376.3 0 198489 284894.4 0 34578.6 954.8 123462 0 0 219164.1 641703.2 0 296156.4 242511.8 0 397469.5 483124.5 0 0 0 1475415.6 0 429302 0 0 0 20632.7 301132.4 138591.2 195844.9 487615.9 0 0 26621.7 590353.7 0 789110.4 394301.2 428881.3 88210.6 914242.7 0 109353.9 3563.7 736636.7 472520.5 461688.1 0 0 0 624032.3 0 208094.3 159428.6 247228.5 255505.8 240142.6 0 181236.3 555465.8 0 229185.1 0 428837.5 0 185712.7 0 0 0 175558.4 0 514971.8 0 198932.1 614017.4 206969 228788.1 235679.9 228349.6 0 1487937.6 0 192192.4 178097.6 236329.4 0 270664.8 164233.2 0 0 0 0 1746548.7 230870.2 0 427965.6 0 185759.6 181988.1 258108.9 277766.5 225071.4 408.1482_62.3 C08333 Linustatin M-H Unique NA 408.1482 62.3 3 408.2109_50.1 4685314.5 3328881.9 4805729.7 5116413.1 2537627 7560286.7 6456309.3 6580088.7 13154199.1 11583786.4 9507398.8 3348542.9 3035583.5 4583045.5 13097568.4 4400448.9 3736680.2 5350195.1 10571441.6 1692100.1 4863416.6 7338899.4 5547256 9209906.4 2833694.4 5267982.2 5102400 6722649.2 7318510.7 10198010.1 5420468.7 5811801.1 5551151.5 3399085.6 8464659.6 5957905 3657346.9 3831979 8585795 11639989.1 8085985.9 4706273.1 11675780.9 3385405.4 16839018 8319963 7243496.9 9145785.4 4962035.1 4985893.5 4200956.1 2689508.8 4022703.9 4175899.1 7313139.7 8831354.2 7767056.4 8980908.7 6872485 8490552.6 1559742.3 8660864.2 6686054.6 7755333.2 3244539.5 9648255.2 4929034.7 5111203.6 7619025.4 2578524 7886431.6 5892331.9 4675997.2 6955082.2 4415336.3 4841587.5 6693262.6 5321836.5 5357350.6 2697817.1 10101489.4 8018581.6 13328450.7 12639030.2 4471172.9 5479327.3 2689847.4 10030147.5 8302752.2 2432591.3 7076666.7 10169756.9 3588117.4 11010603.1 15597179.1 6343988.6 4052495.4 4524287.8 4614238.2 3515176.8 2985498.8 4119585 3909276.1 5241490 9958902 12618343.8 8346519.6 5972563.6 4906691.8 5058541.8 9370637.8 7460113.8 7499417.1 7072593.3 8595407.6 5701386.3 10548527.8 5852655.7 14687732 5614681 6221195.6 3563303.8 8748279.4 4009245.3 14370927.9 1602066.1 11469028.8 5532330.8 5563338.2 6761360.1 2508744.3 6794167 6865621.2 14187580.4 2514855.5 5313809.6 8083283.1 6547082.6 7484280.9 3466114.9 4955545.7 6239493.6 5399778.7 9326484.9 8636251.8 2778092 4113057.1 4241263.5 2264655.9 4623124.9 5021716.9 5729899.9 6565976.8 9242933.5 5902858 1596875.7 4290510 5681422.2 4943718.9 8888842.8 6635746.7 8240807.2 6651489.5 3386557.6 10919833.7 11829202.3 2197402.1 14107276.5 13214170.1 8303991.2 1802082.9 5056586.2 6802032.9 4900638 5656578.3 8446934.3 2452252.6 7407748.3 5380562.4 2662953.6 5951197 7378421.2 12133917.2 10429115.8 6519089.6 2960609.8 12055599.1 8108287.3 5238970.5 2292803.7 8495862.2 2316578.9 9480692.9 3785891.2 10075941 2314801.2 7368131.7 7015834.8 4826272.8 4385024.3 5025203.3 5108614.8 7650106.4 9667222.2 5088568.5 6786191.9 10164791.2 2765210.1 8237818.7 3532999.3 8066492.5 6765001 5959816 3292061.7 4960128.7 5748865.9 7940604.7 9141085.2 4244279.3 5676051.1 6843768.8 7059698 4757734.3 4814728.3 8479187.3 7230499.5 9159831.5 4249216.3 19546590.9 6090691.7 4837060 5643642.7 6672709.8 17549824.1 0 4860976 4908337.6 12953188.6 3924576.4 3109920.7 4229119.1 3683389.7 7618152.4 5098477.6 5033785.5 4987272.5 5375037.7 408.2109_50.1 C09071;C17031 Cascarillin;Nigakilactone F M_[-0];M_[-0] Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 408.2109 50.1 2;2 408.2234_169.5 230266.3 262097.6 131294.3 164719.7 0 192195.8 0 871581.4 0 0 146089.2 0 0 0 121260.7 0 0 0 0 140637.4 101134 0 0 0 0 0 0 0 0 129823.3 0 0 103685.4 0 0 0 0 0 0 0 0 0 116620.1 0 0 0 319891.9 0 149318.5 147875.2 289889.7 392059.4 316444.1 255127.8 0 166945 0 0 33665.3 0 46335.7 0 242462.4 0 0 0 361268.7 0 75547.6 341956 0 0 0 0 186205 200049.9 0 0 77671.6 91367.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96266.8 118781.7 161672.9 175761 436531.1 300115.3 156663.9 152464.2 0 94700.3 46611.2 140589.6 165049.8 222115.8 0 0 0 0 0 0 0 0 79242.5 0 0 0 89959.9 131456.3 122700.5 0 412331.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335274.1 271155.1 313945.1 589793.3 442180.2 175041.5 0 0 0 0 0 0 0 0 0 0 0 56408 0 0 126225.7 0 0 0 215241.5 0 0 0 146244.5 76482.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159239.5 0 0 0 0 419461.4 422249.9 173329 104295.5 0 0 0 0 59020.8 0 305859.2 0 0 0 0 0 47308.6 0 566272.5 0 0 0 0 0 132371.8 86347.9 0 0 0 264765.3 0 80253.4 0 0 0 0 0 0 0 106248.4 0 0 0 0 0 106149.2 92128.4 362165.7 360033.6 408.2234_169.5 C01192 Palmitoylglycerone phosphate M_[-0] Unique NA 408.2234 169.5 2 408.2603_212.1 568040.2 819954.6 457251.9 509380.5 1093023.1 1109436.2 928466.1 379039.6 943275.3 720005.2 798683.5 564251.3 1595973.4 729681.1 1500593.9 734731.9 780834.5 699921.7 536075.5 695052.8 763817 590822.8 990683.8 890478.2 951091.7 0 0 713248.1 693273 1034877.5 898027.6 400331.7 623320.4 287602.6 1001219.3 626151.1 547278 433259.7 716558.3 897985.3 901833.7 470480.5 768212.1 333832 0 438967.9 619520.6 0 181020.3 0 0 677870.6 260979.6 221051.4 0 1229281.8 556993.2 758617 1419994.4 757220.3 948804 848051.8 660993.4 502865.4 0 671856.6 371842 657534.4 898594.4 796087.4 312782.6 440894.9 477520.5 687087.4 0 0 539524.6 668893.9 485544.8 1446808.1 0 545994.1 0 0 0 1663778.5 724788.8 766168.9 983183.2 664580.1 482655.2 0 730233.8 577940.6 810545.2 0 680022.7 0 0 0 0 0 0 399888.9 0 717498.2 309426.5 743436.5 1648820.1 577357.8 576957.8 1057770.8 494021.7 395822.8 477502.2 530610.3 1342744.9 665168.8 578015 603968.8 780059.2 901053.9 860664.8 0 413051.8 467737.6 643959.6 1244262.3 825234 537830.3 575022.6 759355.3 409028.8 735344.2 726329.1 1813339.6 911842.5 0 836845.8 858694.7 735796.2 530667.3 626076.2 545891.1 930134.5 491651.3 409337.5 392162.5 789033.9 206143.2 0 254792 800512.9 686707.3 1895901.8 971469 829945.9 1035337.4 1001588.2 817867.4 1027494.6 475553.1 846533.3 1223219.3 985865.8 1160349.3 1149333.8 849507.8 625035.3 599309.7 1044853.2 585608.8 1218392.5 242431.7 201777.5 499465.6 904049.9 650183.9 803874 611836.4 601396.5 819979.9 1017051.5 652073.7 747465.2 855032.6 837176.9 582255.5 549320.3 717528.8 518423.8 1128463.2 446352.9 608380.4 869326.9 678141.2 315950.5 389059.8 146598.6 181545.5 163367.9 140306.5 846506.8 865818.1 704973 905734.8 1268867.5 894520.8 989334.6 1151808.3 949891.4 829182.6 448524.8 608824 1493878.1 882571.4 586625.5 711441.8 637551.8 1245975.2 441424.8 1078486 304498.8 262406.5 1089303 541600 632275.5 834485.8 1110610.9 619428.9 713233.4 573908.4 669962.8 842804.9 0 584262.5 1023209.3 1094654.5 1216570 789533.6 655981.8 564245.2 591843.2 253795.6 0 271543 836078 408.2603_212.1 - - - - - 408.2603 212.1 4 408.2825_86.9 566115.8 35678.3 363425.3 553365 326980 1624669.4 13526.2 4699976.2 312134.6 0 0 259689.6 0 0 468323.8 0 0 439055.7 388153.4 0 0 896278.1 97892.3 142985.3 1973418.3 636369.1 533016.3 210346.6 1095706 0 0 7238521.6 0 0 0 0 153992.4 740942 385816 0 383029.1 0 0 0 0 1499962 0 0 523719.7 518406.7 40007.4 0 166414.7 183836.6 0 7082.5 351225.8 519313.2 0 2044612.6 1218881 4824162.9 89935.3 0 2467511.2 28581.6 364881 0 0 0 8885695.5 0 63001 27928.5 136679.2 172530.2 10450.2 68154.5 0 28208.6 0 0 0 0 0 381109 0 0 5265927.2 0 1462799.5 0 1618558.2 48852.3 0 117325.5 0 125028.7 134878.7 0 659012.5 824919.7 843428.1 0 205066.2 369713 0 54210.1 0 200837.2 0 1108639.1 0 388833.4 24765.9 151434.9 83094.6 6008.8 238445.1 3470062.4 1672148.4 0 0 934958.1 0 512148.1 774369.6 0 125376.6 89347.5 0 0 0 1552733.4 0 0 0 0 3546632.7 0 277092.6 213256.8 1450560.5 0 619856.9 32895.9 1207513.6 1168811 254632.6 85662.4 693311.9 195003 5614630.4 0 0 498213.8 1115147.3 0 0 113722.2 0 1163589.5 88571.7 0 0 766452.1 0 317640.2 0 624567.8 481.7 0 0 608570.4 294444.2 0 244032.9 126955.6 0 85330.4 0 147551.4 242926.7 0 1270.5 172745.5 141654.4 0 0 1148228.9 512116.7 53906.4 7448677.4 33403.6 0 48930.6 704534.6 649999.7 694989.5 181660.6 329348.6 305982.2 147756.7 278088.9 0 164707.2 209141.4 0 0 146828.5 0 0 9452135.2 0 145669.5 0 0 0 534988 0 0 186991.1 320535.4 298218.5 279217.4 263002.3 0 170128.4 156220.5 0 0 0 721438.2 0 0 0 2240305.6 214414 146536.1 0 505051.3 0 0 319164.5 311827.4 189401.3 327635.8 408.2825_86.9 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 408.2825 86.9 2;2;2;2;2;2;2;2;2;2;2;2;2;2 408.2952_166.9 0 0 14200.9 0 14169.5 124587.8 98982.2 0 138188.9 0 70508.7 142619.1 0 0 44248.2 0 0 0 93745.7 400514.5 107312.2 161667.2 369830.3 22944.2 0 0 0 107410.8 152943.1 0 0 0 75781.6 110877.6 89658.8 73898.5 25221 6814.4 0 0 8391.6 129025.2 184987.3 0 0 214009.8 0 0 0 0 0 0 0 15055.9 0 0 55140.6 46834.7 58346.9 169378 19911.9 0 596472.4 0 0 40766.5 56797.3 0 0 46803.7 0 0 44173.6 63802 0 0 0 0 0 0 0 0 0 0 0 77790.2 0 0 14137.7 0 206981.7 0 1137.3 72661.9 0 37342 334088.5 0 0 0 0 5702.3 0 0 0 36171.4 17461.1 0 51953.4 0 0 0 0 45873.7 0 0 0 0 0 119988.4 0 0 0 0 0 0 0 0 0 0 0 0 67260.6 0 0 7153.3 19435.1 0 79561.7 51825.7 0 0 0 0 619242.7 0 0 232216.9 0 0 0 0 38962.1 0 0 0 79863.4 0 0 86103.9 0 41721.5 0 0 0 48323.4 0 0 24121.1 0 0 0 0 0 24768.2 0 0 0 0 0 0 54488.4 0 0 0 0 55622.2 0 718363 0 40588.3 0 49830.4 0 43688 61023.7 0 0 407746.1 0 0 0 0 0 0 0 368768.6 0 72453.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21569.7 0 0 0 44320.6 15595.7 0 0 0 0 0 0 0 0 0 408.2952_166.9 - - - - - 408.2952 166.9 4 408.7229_22.7 0 3301640.8 3629115.7 4147400.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3700891.4 4544725.6 1242432.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4971735.2 3474723.5 3690925.8 3044840.3 4784428.8 3513880.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3106560.2 0 0 3428979.3 5033091.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6263397.7 0 0 0 0 2921094.9 3049844.7 3117966 4283164.2 3220158.6 3277802.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3374338.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5096629.3 5171438.5 4630923.5 3247370.6 3758524.8 2293924.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4526138.1 2394113.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4169687.5 5627564.3 3093256.9 2564627.6 3757442.4 2943277.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1533859.1 0 0 0 4071611.6 4028074.8 0 0 0 0 0 0 0 4487122.9 0 0 0 0 0 0 0 0 0 0 0 4400158.3 3875001.6 3858984.1 0 408.7229_22.7 - - - - - 408.7229 22.7 4 408.7342_35.1 4419476.7 0 0 0 2394587.2 2969699.6 2659719.2 2367891.1 3604155 3989416.8 3340908.7 2691063.3 3381419.4 2567504 2668613.4 2712743 2657183.6 2405711.9 3609126.4 2999330.6 3863739.4 2972537.8 2533749.8 2992878.9 2236179.2 0 0 8186741.9 3737268.1 3514924.4 1676801.1 2415144.9 3643772.8 1835737.6 3141960.1 4637907.5 4280141.2 2820808.6 4989402.8 1949501.9 3509426.6 3208093.4 2246752.1 1892922.2 2078044.9 3688752.7 2338814.1 2918803.8 0 0 0 0 0 0 1884758.6 2753820.2 2775895.6 2694241 3534906.3 2663564 3893343.2 3870859.8 2770392.1 2167243.9 3500384 5618273 2553359.5 2282815.5 4302958.5 4365008 3102986.4 4438896.4 3267086.5 3523714.1 0 0 2978657.8 3694616.3 3705005.6 3119455.5 2506008.7 3312721.2 5481062.9 2432979.8 2713789.2 2564885.1 1941828.2 3442302.9 3820698.6 4235337.3 3477441.7 1010032.1 4139711.7 1643108.2 1889717.8 1178250.4 5295534 0 0 0 0 0 0 3323675.3 4262756.3 2473106.3 5237275.6 3513772.5 2928324.2 4072392.9 5982952.8 2607641.9 4289996.1 2655452.7 3614228.6 2569777.2 3022216.7 4243937.1 2446307.2 2403608.9 3035649.9 3725434.4 3217269.5 0 3342630 2443200.8 6054154.3 2567159.2 2397027 3020225.3 2275912.6 0 2897414.5 2186169.6 3602887.2 1861730.1 2263702.9 2137721.3 3292638.7 2933630 1968774.5 3003659.2 2797041 2386665.4 3852586 4291728.3 0 0 0 0 0 0 0 1488286 5208847.4 1575600.1 1872449.7 1688867 3584049.1 3393916.3 1741231.6 0 2347432.9 2217998.3 6104884.9 5036827.8 3097749.9 0 4958213 2826916.3 2056044.7 2776924.1 2362383 0 0 3109736.1 3975331.4 2589463.2 3196657.8 4848445.2 2202674.6 1963943.2 0 2920544.5 2904722.7 3342574.2 3600301.3 4036822 3405168.3 3149927.1 3738988 2673213.1 0 4600304.4 3006035.5 2234386.6 0 0 0 0 0 0 3833383.4 2556218.2 3197209.7 3127601 2614847.7 4390843.9 3863724.8 2178244.4 3302598.7 2154208 7404705.2 3614160.5 4016569.5 5052265.6 3613469.6 2593312.9 2615020.6 3961972.4 1774364.6 1715622.1 0 0 3376952.2 3300742.4 3208149.1 2648210.2 2921499.7 2700585.8 4732746 0 1874115.2 1992276.9 0 3421989.1 0 3152964.8 1461763.9 3093898 2571741.9 2038402.5 2663014.4 0 0 0 3267897.9 408.7342_35.1 - - - - - 408.7342 35.1 4 408.77_22.4 5140656.3 1813782.4 3238149.2 3321751.8 5616899.6 6233144 6968951.8 5634515.9 5891860.7 5183596.9 7348051.8 6462408.3 6315161.5 5436921.2 6402101.4 7211662.1 5353095.6 5810020.5 6406095.3 6717453.2 6828844.5 7166913 5423779.3 7010819.6 7316795 4975694.9 2885871.5 4329058.1 7493214.9 7042839 6402891.8 6256313.1 6837157.2 6000652.3 7772646.8 6430763.8 6650768.4 7083854 6494602.3 5971932.6 6472822 6018597.5 6518023 4550750.4 5171324.5 6059644.9 5211452.3 4951779.4 3602435.7 3440853.7 10290106.2 1798759.2 3567049.2 3605432.7 6163578.7 7434448.7 6520010 6991630.2 6763270.1 5296269.5 6296881.2 7195181.4 6600595.6 5892158.8 5779482.1 6853258.4 5968973.5 6854668.3 7582532.4 6809153.4 6496015.5 6356802.9 6439680.1 7017504.3 3278022.7 3114343.9 6964017 6435750.5 6670006.4 6652078.1 6657296 7502202.2 6690778.1 6060105 6353638.7 5713222.1 7043120.4 6514342.1 5949133.2 5217170.2 6818262 5925731.5 5361835.8 7334453.7 6092301.2 6722774.2 6056400.6 3226248.9 3340104.8 1660125.7 0 2102394.6 1551929.6 5669814.4 6733713.4 6447625.1 5942516.5 6148410.1 6094445.9 6291596.3 7266402.9 6595577.2 7192025.9 6267832.5 6724908.6 6205232.7 7901236.3 5676347.1 5733706.2 6137894.1 5741895.7 8047031 6876969.7 2423433.9 6823332.6 6398134.7 6585622.3 5793616.4 6640441 6479652.3 5827666.7 5797045.1 7224240 6368647.3 5704998 5880685.8 6401411 0 6462154 5045272.5 6164992.9 5864976.7 5650156.3 5134458.2 6965982.4 7922157.3 3688037.3 3270447.2 0 5123567.4 3189591.4 2129920.6 6303259.2 7123836.8 7790057.3 6437903.1 6021735 5868761.1 5840807.4 6343886.9 5505012.1 6164183.8 7071580 6949952.9 8590449.5 9493637.6 6670022.4 6040318.5 6923089.5 7224820.8 5533851.5 7393445.9 6811662 3527431.4 2443804.2 6875945 6618750.5 7058152.6 5885684.2 6235052.4 7025593.4 5960256.9 5851988.5 6106785.1 5088620.7 5303862.1 6058595.6 5080544.4 5235350.1 6614153.3 5358915.9 5129233.3 4768217 5150530.3 6676947.3 5836674.4 3789519.8 3015530.1 0 5352916.7 2875378.8 3002791.7 7590208.9 6441050 6858056.8 6394468.5 7556578.6 6933479 6705127.8 7492211.9 6157272.4 6360359.1 5769671.9 7118455.5 7126553.7 7742979.8 6688988.9 5637002.4 6272854.3 6851576.2 6391608.3 6952070.8 3181339.9 2668645.6 6918806.4 5426723.8 8127654.2 6235697.2 5659522 6642075.2 6856503.4 4198931.3 6273282.9 5876149.7 0 5882874 6079311.3 5663489.6 6887914.9 6336198.3 6569376.3 5559776 4801711.8 3925767 2636067.4 3195710.6 5674034.5 408.77_22.4 - - - - - 408.77 22.4 4 408.8524_23.5 0 2465989.2 1561981.5 3616661.8 0 1093808.9 95025 0 39301 188832.4 0 0 0 0 0 0 64343.7 0 0 0 0 1267972.4 0 0 0 1544107 1589261.5 1129144.7 0 0 0 0 0 0 0 0 0 0 831472 0 0 39905.6 843792.1 1432896 0 0 706490.8 24179.6 1818875.3 5865343.5 3214393.3 3435222.3 1773067 1110276.5 421283.3 0 2828870.7 252697.7 0 0 941324 458510.4 39385.1 276664.2 0 0 0 0 0 733629 0 2336777.2 0 0 2929737.7 2653282.7 0 0 0 0 0 980061.4 1325175.8 0 0 7328.7 279968.6 0 0 1667685 0 0 3428630.6 334304.2 104586.6 0 1841256 2444489.6 3560518.2 4492678.2 4992352.1 3512598.6 3034022.6 220630 901994.3 229822 966955.4 239268.3 1276651.1 390738.6 237270.9 207270.8 804610.8 236698.4 251171.7 354255.3 243030 242459.3 244858.6 266995.5 596555.7 236757 483848.7 3803261.1 219251.4 1142134.2 248179.1 320270.5 217829.1 263015 255461.9 238691.8 220578 0 238347.8 246869.5 966936.5 271746.9 233594.7 225032.1 0 221064.1 390460.9 253462 235893.2 224449 3929020.5 4163714.2 2688807.9 4269822.4 2106102.6 3644733 919775.1 526791.3 1552240 154180.5 127134.7 197998.1 2223279 165947.7 176478.2 125176.1 166218 194784 548112.8 98006.6 179247.6 526230.9 126911.3 100613.9 108822.2 120771.8 124489.3 2469783.3 5477970.5 0 97915.2 0 319519.4 0 118143.9 130223.6 0 0 362044.4 0 118798.4 117870.5 810965.1 117514.9 112514.9 227451.1 453975.2 953519.5 413174.8 113028.8 3171574.6 1932948 3901325.9 4247343.6 3254381.3 2832721.3 210672.2 198646.7 226459.8 148078.2 207047.4 0 673390.3 875541.2 221575.4 842276.9 1640677.1 0 182207.4 188155 198032.9 202357.5 192462.1 302822 192246.4 189838.4 2447280.5 1776391 611728.3 201324.8 218492.9 191298.9 215641.5 186397.3 215585.7 2280780.1 217393.6 232168.2 329475.5 197460 218275.7 244555.7 183151.6 214681.3 659080.3 432445.8 209640.3 2966486.6 3282530.3 5949681.4 263451.8 408.8524_23.5 - - - - - 408.8524 23.5 4 408.8547_141.5 472792.9 393807.3 225450.6 144234 409505.6 415309.7 514887.3 284990.8 552501.7 309337.2 195538.2 596965.7 477509.1 605571 493205 512838.1 627546.5 625370.3 636273.6 599653.4 653373.6 494153.1 371279 411992 580617.9 211217.6 170411.8 682817.3 588968.7 577386.2 671250.4 454755.3 380803.6 640654.1 482770 620190.9 420530.8 528174 578561.3 310175.3 274605.9 352771.3 399264.4 266581.3 430550.1 392050.1 531978.9 327716.1 183184.5 149692.1 291022.5 0 0 0 592038.8 441371.6 429410.3 640759 280373.1 281378.9 310658.2 576324.6 292192.3 414392 314446.5 485366.8 445826.7 320596.1 320914.7 670788.5 270961.1 373429.7 380776.1 701656.4 113453.6 349349.2 353953.4 523896.2 503657.3 618977.1 528245.4 338231.2 332107.8 376866.8 408076.7 606510.6 437511.6 406148.6 413771.6 823941.3 366589.4 459572.7 625767.6 211950.9 430415.3 612572.8 521995 188464.6 265428.6 0 422613.3 203932.1 373011 215774.2 481787.8 320227.1 286310.9 551176.3 581505.6 461337.4 233141 362257.5 404327.9 522691.1 527336.8 661592.9 498632.7 305325.8 555824.9 661226.9 535164 587738.9 521079.3 276989.9 447289.2 488785.3 465529.8 683137 603120.6 621355.9 606910.1 358306.4 467329.7 384853.7 438856.2 222429.3 170490.7 799009.2 466765.9 570776.9 151393.3 466907.9 510929.5 454725.8 553173.5 365819.6 152499.2 228970.3 255632.9 578763.2 267955.2 399497.8 468523.2 700705.8 643565.5 542978.1 521681.5 583731.3 806787.5 602539.4 504020.7 514772.4 660636 534037.6 412027.3 365747 603221.4 604024.9 372854.1 335320.1 509055.6 368071.7 626458.4 292003.9 291440.8 320672.2 339641.7 354365 119043.6 502725 626425.6 318175.4 405763.3 482360.8 369152.5 545045 218477.2 550243.1 519551 276996.2 419160.2 548146.6 313491.5 112394.3 377325 289208.3 169895.1 0 315369.2 405512.5 263165.5 413582.9 670290.2 617436.9 344991.8 436973.3 398845.1 0 474002.4 630113.4 590166.7 606157 371311.5 0 494688.7 441874.4 439747.2 420416.5 115102.8 506337.1 419982.6 374812 217210.1 161973.9 491016 466623.6 467309.7 567677.9 513597.9 435310.6 735261.5 456171.5 699919.2 291982 524545.6 404683.5 262672.5 466980.5 162043 416665.9 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9397842.4 7048863.6 11719805.1 10010626.2 5839046.2 2825816.4 6979272.5 5296632.4 12343081 11781181.7 6211637.1 5535707 5556455.5 8891584 2629824.7 5675332.7 6979387.3 4984194.2 5441725.4 5581259.3 8574539.3 6956081.3 3453183.2 6576744.2 4830843 4614285.9 6899652 5126993.3 3986500.4 2893016.1 9791539.8 8498557.5 4964627.3 6313723.1 9820182.8 9302697.1 5880888.5 8011916.8 3176902.9 12496567.1 7054717.7 9276652.3 3614636.4 3879225.9 1190960.8 5599656.8 6737477.5 6831836.4 7137972.6 4668423.2 5169063.6 5930768.1 9430379 4890769.3 5212006.9 11325120.5 9578560.1 408.8992_19 C11041 Chlorthiamid;26-Dichlorothiobenzamide 2M-H Unique NA 408.8992 19 4 408.9462_232 1356685.5 989567.3 1388257.5 1421816.4 1297137.5 1324478.9 1260268.4 1220888.7 1200844.9 764578.4 1185690.3 1223644.9 1252328.5 1202877.2 1316208.7 1251823.7 1227306.6 1255024 1195930.3 993701.7 716378.4 1116222.4 1246171 1196561.5 1179678 1261043.6 1232448 1051628.6 1089754.5 1181942 1130041.2 1301474.6 1224228 1185864.8 1433897.1 1095104.1 1174868.1 1348047.4 1276783 1038740.8 1262175.3 1002905.7 736222.6 1024953 887305.7 1211676.1 915101.5 870799.1 1081056.7 1093723.4 656756.7 889638.1 1173440.5 1348604.8 1323982.4 1105469.4 994410.6 1307847.9 1100763.6 1164570.4 1275733.6 1148211.3 1200331.6 1122079.3 1115865.3 970616.9 1226485.5 1293164.7 1097157.7 1141223.2 1059513.1 855937.3 1066661.1 1002900.8 1292454.9 902379 1387214.1 1307084.5 1042655.7 1346811.4 999132.7 1159324 1250957.4 1448132.3 1100607 1127427.3 1070227.3 1105101.7 998037.5 1268929.6 1252624.9 987048.3 1158681.3 1225385.1 1293082.2 1289855.2 513012.4 872570 954537.3 968826.7 992120.9 1038541.5 905309.5 1254356.1 924650.2 1095405.3 1126990.1 1214758.9 733982 1153568.6 1240873.7 1088813.8 1229598.1 1039758.2 1147270.3 1101532.8 838338 1351290.3 1041195.6 1005732.9 1290072 1096093.3 1139617.9 926805.2 746633 1149426.2 1207593.7 1009597.7 1280054.4 1170931.1 1138697.1 653839.4 1275861.3 1129135 1183333.7 1303912.6 1119753.5 1370906.3 1041091.6 1188818 1071082.1 1393626.5 1269434.8 1369744.2 1165963.3 1095807.4 1124520.5 1097608.5 1062502.5 1036382.3 809365.5 977700.7 976383.2 1141220.6 1449271.9 1441721.1 1117291 1170367.5 1234649.1 1209394.3 1169773.1 1108627.5 1248088.8 881354.1 1137834.2 937711.9 1210241.4 740704 1172445.1 1113707 1181661.8 1207492.1 1171158 1069067.9 975229.8 1098181.4 1085280 1230899.8 1180907.1 1243857.4 1197286.7 1276232.7 1250199.4 1194767.6 1204471 1080744.9 1170023.9 1020959.6 1126818.3 1139131.1 1355177.6 1129225.4 1146966 648901.9 1230006 1257344.5 767740.2 1609246.6 843516.2 1238012.5 1044224.9 1371690.6 1116309.3 1488138.6 1279156.2 1336975.9 1209868.6 1052686.8 1144843.7 1276392.1 1049966 1095339 1187594.6 1160482.9 1196490.4 1190360.8 775689.9 1033832.1 1140862 935633.9 1309428.3 1221949 998153 1000454 1208705.9 1090168.9 1120274 1111162.5 1218902.8 1190964.9 1203555.9 976970 1088999.3 1242534.7 1629908.6 1016618.7 1058704.9 850319.6 756414.2 901000.1 1106930.3 1043747.9 1278155.6 0 699555.8 853836.2 1169759.6 408.9462_232 - - - - - 408.9462 232 4 408.9711_21.9 0 0 4181203.8 4811172.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5201532.3 9256154.7 0 0 0 0 0 0 0 0 0 1883619.2 0 0 0 0 0 0 0 0 0 0 0 0 3981657.9 6226469 6713878.8 9136883.2 11354078.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5794508.5 8566292.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447607.9 7497900.5 7167229.4 8579746.6 8560788.7 4695798.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3041915.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3834498.4 7132802.7 9510119 5591313.4 3088019.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8788099.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3498618.6 3907701.6 8158840.8 6579179.9 6970124.8 5202557.7 0 0 0 0 0 0 0 2369973.6 0 0 0 0 0 0 0 0 0 0 0 0 9776336.8 8312603.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2491551.4 2247418.3 4786764.2 0 408.9711_21.9 - - - - - 408.9711 21.9 4 408.9798_37.9 0 10804292.9 11746653 12573950.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2805981.7 0 0 1486638.4 11417207.7 10951784.5 0 1728327.7 0 9248157.7 0 1017236.8 0 0 1347544.1 0 994890.6 0 0 0 0 0 0 0 0 0 0 9159862.9 11888948.2 13841661.8 9866898.7 11581930.8 11559089.8 0 0 5501225.6 0 0 0 0 0 0 2078500.9 0 0 2440339.8 0 0 0 0 0 0 2346345.8 8540968.9 12676128.4 0 4028920.6 0 1614673.6 0 0 0 0 0 2000087.4 1883323.4 0 0 0 0 0 0 2274199.1 0 0 0 14762777 15786172.3 13631768.1 12851785.9 11988438.4 11319009.8 0 0 0 0 527504.6 0 3148023.1 0 0 1160331.8 0 0 0 0 0 0 0 0 0 0 10932322.5 0 0 0 0 0 492099.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12043866.4 13227812.2 16222471.2 14766701.1 14293419.8 5722043.1 0 0 1212688.7 0 4940058.9 0 0 0 2795430.3 0 0 0 0 4352855.8 0 0 0 0 0 0 0 11481717.4 7420626.4 0 0 2250917.4 0 1211100.5 0 0 0 0 0 0 0 0 0 0 1057170.9 0 0 0 0 0 14766859.8 15869430 13174624.2 14427243.2 14222762.8 12285135.1 0 0 0 0 0 0 910350.9 0 0 0 2573244.2 0 0 2325586.6 616010.7 0 0 0 0 0 11982071.1 13398517.8 0 1251024.7 0 0 0 0 0 0 0 0 0 4734230.6 0 0 0 0 0 1412476 0 10764775.8 11108034.6 13754314.1 0 408.9798_37.9 C01346 dUDP;2-Deoxyuridine 5-diphosphate M+Na-2H Unique InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N 408.9798 37.9 2 408.9875_19.1 448140.3 0 353877.2 420643.3 412107.1 1777680.2 468182 481818 464193.7 1417122.3 481056.8 536009 489299 1177988.8 1007394.1 439262.4 1196127.2 1994163.9 427955.3 1059994.1 531787.7 427902.2 641574.7 504350.1 471852.5 343291.6 457455.6 714772.6 525082.7 486933.5 550190.9 459077.1 563331.8 427544.5 595355 409748.7 432417.4 454044 475650.9 461000.3 418755.3 443146.2 405621.9 1492448.1 383291.5 473000.2 440830.9 421980.2 528195.3 408189.9 0 0 0 0 434079.6 450001.2 534365.2 519455.1 442425.4 2190983 569730.4 489920.6 416721.5 435255.2 775158.6 501511.3 478118.5 539915 564845.9 435245.5 471458.7 1775885.2 1093696.3 425436.1 0 0 475893.1 589158.5 467302.2 417910.9 497050 501764.2 615705.3 510530.6 425893.3 397449 485226.7 1066931.2 994878.1 374172.1 835472 1109079.3 363960.1 420598.6 426363.5 408324.7 398865.5 0 0 0 0 0 0 1862362 524026.6 521772.1 568517.7 464003.7 525127.8 501476.5 570413.8 419733.7 488169.7 2245620.4 555434.6 511853.6 621093.6 890066.1 502354.1 425855.6 451076.8 621785.6 491169.2 521695.3 530024.9 482378 1324087.7 463752.5 522204 436987.4 494787.7 492697.9 501584.5 470881.5 473104 436922.5 421740.7 0 511000.2 686847.3 503007.9 435504.3 429213.6 445469.9 593425.8 604000.6 0 0 0 349154.7 301989.7 0 587381.3 513539.9 2953920.4 524269.9 538342 504404.7 520111 642042 494149 778932.3 594472.5 613720 667198.1 667226.6 474544.8 592876.1 689639.4 637495.4 534144 585915.6 637163.3 455491.9 419094.1 597869.8 589423.6 533431.5 595061.9 697096.2 563404.7 562077.4 540756.2 621204.4 558706.1 544297.4 556733.4 485408.6 660632.1 642459.8 499229.3 665385.1 563976.6 630002.1 634390.7 527871.8 521395.8 0 256832.4 2475387.1 1787978.5 869367.7 566912.7 508151.5 542286.6 514742.9 530818.1 619612.9 577397.3 586729.6 505875 536657.4 639993.9 490337.4 602008.2 524897 441734.4 449546 539770.9 503578.6 469716.2 569100.5 0 0 511705.8 497984.6 562305.2 575825.5 466118.9 596585.3 516932.1 446949.1 475661.4 501367.4 0 499408.2 571989 473330.7 531087.1 533315.5 474314.6 466078.3 439287 427943.8 518421.8 350300.4 1333714 408.9875_19.1 C18468 Imibenconazole M-H Unique NA 408.9875 19.1 3 409.1646_61 1521153 169605.1 265688.2 317814.4 0 117793.2 176983.7 181415 294857.5 249179.5 149613.3 296725.7 0 248054.2 0 277549.7 0 299085.8 403140 299820.8 208283.1 235698.4 170354.6 0 129279 285244.2 298224.6 278948.5 0 219246.5 467487.8 232761.4 0 260441.9 602635.9 0 357712.3 119183.7 306745.1 0 0 293920.5 0 0 0 201197.8 0 0 269046.3 239695.5 0 0 830931.4 755394.3 342542.2 95503 108902.3 378187.9 121654.2 74951.2 202970.9 191802.8 0 566604.9 644410.2 71038.1 0 0 0 75240.8 324930.5 183220.5 395419.4 210990.3 404290.7 700305.6 0 0 31032.1 319801.3 621666.6 345947.3 234371.1 59348.1 157365.1 0 215702.8 77493.8 339836.2 0 368343.8 512777.1 197815.1 328167.3 0 183544.3 378485.6 356166.8 440031.7 0 0 436391.6 595181 316741 550721.6 465277.7 90155.8 0 0 0 109862.3 256633.9 353466.1 8525.8 702003.3 0 214713.8 0 0 341192.4 632700.3 0 118586.2 84125.2 225458.7 162303.9 473340.3 175718 490421.7 30815 523930.7 540690.7 334854.3 258443 547156.9 389694.7 441627.7 0 372977.5 0 126527.9 0 296197.2 273879 430830.3 143226.2 267927.3 411944.7 0 0 847315.8 363304 318538.3 110794.4 0 181198 111082 395880.4 428562.8 302423.1 384882.2 153958.5 101300.6 446171.2 0 0 0 0 379787.6 314320.8 94904 172456.2 389348.6 229677.4 72186.8 0 292160.6 0 0 150661.4 0 234043.4 593645.8 0 335948.7 191609.1 256821 244996.1 0 0 294022.8 138995.8 721136.9 246850.4 282184.8 123537.4 895417.9 252541.3 693499.3 0 214958.4 341640.9 0 0 291601 0 0 144140.2 504363.8 263845.6 445945.6 0 0 258742 0 0 0 472994.4 0 212665.7 17465.7 170526.5 448817.9 589061.4 95968.2 0 292373.2 191.5 773466.9 170376.7 349433.4 0 380878.6 270343.8 0 262160.1 0 520891.7 437493.5 0 0 0 311333.8 185306.5 148168 0 219532.5 409.1646_61 C10071;C10080 1-Isomangostin;Mangostin M-H;M-H Multiple InChIKey=JUHXHWKPHWGZKL-UHFFFAOYSA-N;InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N 409.1646 61 3;3 409.166_168.7 551860.4 956034.3 360985.6 385278 405712.8 775728.7 0 242061.3 17246.4 177033 50759.9 504717.8 0 938204.3 181709.6 75145.9 304884.5 760073.5 431659.5 649879.2 215151 288245.5 150524 100121.6 538892.5 1257292.7 1340750.4 0 65136.8 63293.2 141614 0 0 132967.9 178849.5 579636.4 149901 345593.8 355194.1 0 0 0 0 0 57151.5 335572 0 38299 697641.4 446077.3 0 188442.1 349633.7 380312.6 82731.8 141319.6 197360.4 72234.5 40544.1 0 73332.3 1104450.2 35603.8 2117324.8 343030.5 19804.3 52615 22031.7 112099.8 14168.1 113017.5 2587601.8 91509.5 45296.5 397813.1 482202.5 382447.4 0 49240.6 487605 805921.4 341592.4 750190.4 891492 0 55524.2 0 0 23933.7 18286.6 14265.1 133168.6 0 37977.6 0 3745.7 949187.6 237081.5 436658.5 445389.3 217368.9 240513.3 276828.4 163050.4 212174.3 167652.4 134909.2 0 0 157794.7 242032.1 165949.7 149299.7 162362.7 255192.9 166822.1 219820.8 165825.2 550303.2 166944.5 160744.8 159283.9 192001 247399 183180.1 221557.8 215012.1 176990.3 182227.6 182302.1 181712.3 238979.5 247068.7 182623.2 327960.4 3913683.2 308375.1 162630.9 200300.8 163857.1 137242.7 210170.7 350092.4 237333.9 872411 763264.5 481684.5 406704.5 0 242561.1 778555.2 1011374.3 186869 362348.1 54291.6 1635742.5 142898.7 52678.2 28239.7 273021.4 399026.1 0 0 567063.4 0 0 0 0 21380.6 3108.4 396397.8 0 0 978350.1 1174788.7 0 4974 150600.6 0 22496 60270.5 122882.5 26698.6 0 22027.5 71613.1 3363.2 76098 0 11130.6 54152.6 410811.9 176300.3 12030 381372.5 701116.9 1925343.7 1858535.7 315550.5 429429.7 227107.5 206075.7 0 224202.4 692643.4 145898.1 160096 83929.2 128065.7 0 459698.4 0 0 186000.4 0 0 0 198752.3 191238.5 58930.6 0 293539.3 0 337284.5 192964.8 153901.6 183306 190624.6 288740.6 107447.1 157484.5 0 209173.9 168814.2 0 155298.3 218221.4 248627.3 82917.7 234119.5 0 0 154793.9 304670.8 297239.9 0 3288277.8 409.166_168.7 C10071;C10080 1-Isomangostin;Mangostin M-H;M-H Multiple InChIKey=JUHXHWKPHWGZKL-UHFFFAOYSA-N;InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N 409.166 168.7 3;3 409.1788_178.1 0 178478.1 102134.2 112232.8 0 0 0 0 0 0 1688464.2 0 0 0 0 0 0 0 299711.9 0 0 0 0 1031692.3 0 105492 127314.8 201203.7 0 1780864.7 0 0 975582.3 0 0 830936.9 647814.5 0 0 0 0 0 0 0 0 0 0 0 149312.5 117887.4 188656.1 304684.3 374122.1 376414.1 0 0 0 0 0 0 0 954363.4 0 0 0 0 0 0 0 0 792234.8 0 0 0 339259.6 333752.8 0 0 0 0 433397.8 0 0 0 0 0 0 0 0 0 0 456307.6 0 0 0 0 0 285216.8 374670 454432.3 255504.3 77207.3 60547.3 0 0 0 0 0 0 0 0 0 0 0 1271600.8 0 967518.4 976728.1 0 0 0 1128875.4 0 127283.9 0 0 0 0 557828.6 0 0 173432.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125741.3 147780.1 432171.7 1611.6 0 0 0 652438.1 0 0 0 0 0 0 0 0 587502.5 0 1904343.1 0 0 0 930295.5 0 0 0 0 0 60679.5 1097092.2 789143.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84783.4 35178.6 63656.7 140606.1 127893 0 0 0 0 0 0 0 0 670229.8 0 0 0 0 0 0 0 0 0 0 0 0 256073.7 0 0 0 1741969.1 0 0 0 0 0 0 0 0 0 0 0 1155614.5 0 0 0 0 131646.2 122004.8 360101.2 0 409.1788_178.1 C11073 Benfuracarb M-H Unique NA 409.1788 178.1 3 409.1848_71.1 0 0 340980.4 342818.1 0 127728.7 0 0 0 0 640479 0 0 0 0 0 0 293431 160010.9 0 0 0 0 0 87294.4 381555.8 412259.2 168843.1 0 261692.1 0 0 324195 0 88450.8 256647.7 182984.2 0 0 0 24871.6 0 0 324822.1 0 241895.2 0 110409.1 249994.8 237955.6 0 0 196153.7 189934.5 0 0 0 0 0 0 0 196928.4 0 0 0 0 0 0 0 0 0 0 0 0 191084.2 198531.7 0 0 0 0 0 0 0 0 0 0 0 0 350706.7 0 327774.9 626008.4 0 0 0 28360 0 237269 238142.7 0 0 243261.2 237145.6 0 0 0 0 0 0 0 0 308526.2 0 0 314605.9 0 0 0 0 78008.5 0 0 0 600341.7 0 0 0 0 0 0 0 0 0 121091.3 0 89458.2 0 0 0 0 0 0 0 0 0 0 219573.6 245972 0 0 203768.4 253541.8 0 0 0 0 0 552886.3 0 0 460481.8 0 0 0 357099.3 0 0 84451.5 0 0 0 0 0 267717.7 201388.8 369249.5 0 0 0 0 0 101008.9 0 0 0 0 0 0 0 0 0 0 0 0 0 44229 194453.4 243858.4 0 0 195544.8 195644.8 0 0 0 568492.5 0 0 0 0 0 169395.8 0 0 0 0 0 0 0 0 0 0 291984.7 0 0 285509.5 382924.1 0 102034.8 0 0 0 0 0 0 0 0 0 248073.9 169622.7 0 0 0 207456.9 163897.6 0 0 409.1848_71.1 C14479 Flumethasone;6alpha9-Difluoro-11beta1721-trihydroxy-16alpha-methylpregna-14-diene-320-dione M-H Unique NA 409.1848 71.1 3 409.1973_187.4 0 1112103 1120319.2 916842.4 0 0 0 0 0 0 788955.2 0 0 0 0 0 0 0 479781.3 0 0 0 0 573524.8 0 1718970.5 1213371 100985.9 0 454648.8 0 0 363090.5 0 0 515810.2 270846.5 0 0 0 0 0 0 0 0 0 0 0 955147.1 1017734.4 1477656.2 1075717.3 980766.8 983023.4 0 0 0 0 0 0 0 196208.6 0 0 0 0 0 0 0 0 246044.1 0 0 0 998058 1036312.4 0 0 0 0 416793.1 0 0 0 0 0 0 0 0 0 0 176838.8 0 0 0 0 0 989353.5 1137537.5 1412348.1 1252592.4 1226190 1215988.3 0 0 0 0 0 0 0 0 0 0 0 407889.1 0 465417.5 732436 0 0 0 603800 0 1344177.1 0 0 0 0 238173.3 0 0 181284.4 0 0 0 198473.2 0 0 0 0 0 0 0 0 0 0 1176027.7 999386.4 1037462.6 1077761.9 927984.6 1029017.3 0 599935.7 0 0 0 0 2446198.4 0 0 0 289782.3 0 623640.2 0 0 0 390579.3 0 0 0 0 919176.5 960517.5 388060.1 291609.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902300.2 1007828.4 892118.5 1224384.1 1049223.4 1177268.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 818508.1 837377.6 0 0 381302.3 0 0 0 0 0 0 0 0 0 0 0 304039.9 0 0 0 0 898164.8 989810.3 1300945.8 0 409.1973_187.4 C14675;C15284;C15372 11beta21-Dihydroxypregn-4-ene-320-dione 21-acetate;Corticosterone 21-acetate;6beta17beta-Dihydroxyandrost-4-en-3-one diacetate;6beta-Hydroxytestosterone diacetate;11alpha17beta-Dihydroxyandrost-4-en-3-one diacetate;11alpha-Hydroxytestosterone diacetate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 409.1973 187.4 2;2;2 409.2136_51.3 385794.8 266443.2 349837.8 403656.7 205176.5 754159.9 371708.3 642048.1 1447376.3 1241697.4 868820.5 310754.2 254523.8 346567.3 1593023.7 382363.6 346991.7 454778.5 1054355.6 146227.4 399220.8 735053.7 563420.3 926538.5 273071.6 263015.9 304149.9 615333.2 718014.9 1088254.4 552990 490910.7 471679.1 271224.7 839804 453776.9 295604.7 345364.8 769528.3 1299251.3 842267.2 293801.2 1411033 316246.3 2001006.2 894006.3 683360.1 927712.9 376265.7 329359.3 0 0 0 416390.6 606031.6 914762.8 789531.4 881098.9 585804.8 919741.9 0 767755.4 445876.9 677557.5 195900 1042050.4 286617.2 503244 614716.8 188816.5 726142 284114.1 384115.9 536829.5 253179.7 514333.7 643809.9 505675.2 430776.9 229705.5 1025795.1 762221.7 1706558.2 1503244 293748.2 516991.2 284993.7 1106942.5 793603.8 258969.7 629392.6 889228.2 294265.2 1186343.2 1842125.4 575028 214168.6 108671 243781.4 211887.8 0 165701.8 271878.2 410797.2 1001150.8 1328397.7 830740.1 534437.8 340329.2 416152 1043817.7 410637.3 663723.1 702857.5 798420.9 512975.4 1136242.6 584639 1207476.6 502165.1 519738.5 241255 854241.8 235332.8 1826238.6 0 1538815.6 525844.8 480374.2 624642.7 23422.7 574822.9 623705 1531781.7 0 537730.5 793474.5 0 748245.4 267685.3 447555.5 525058.1 507670.3 930212 829928.4 110215.8 373447.7 238984.3 0 300040.5 252378.7 305761.3 521844.2 963148.6 540420.5 0 319368.9 376149.3 435906.4 966569.3 534072.6 940866.4 639381.1 291440.8 1107013.1 1263945.1 179728.5 1702562.5 1492814.6 833790.8 0 395742.5 610989.7 247932 502353.2 827266.5 0 805819.7 539735.8 37591.7 331360.5 575110.8 1301979.6 1110275 491856.3 164925.2 1339287.1 866496.2 301642.7 0 816914.2 188652 849295.8 197977.7 792142.2 202188.1 507679.9 710694.1 188132.1 313367 504449.3 0 666394.8 696794.1 428726.2 582653.8 1057591.6 0 788488.2 313501 746827.7 602015.4 424594.5 0 416988.9 413274.4 706160.1 861725.2 360291.7 468788.9 610686.9 682773.7 408225.4 296069.8 676915.6 658233 880731.8 379147.2 2363898.3 530427.9 361268.4 455388.2 619000.5 2064677.1 0 451339.4 397512.1 1348918.4 282723.9 0 337169.8 0 670007.2 363409 328980.9 0 451555.9 409.2136_51.3 C09071;C17031 Cascarillin;Nigakilactone F M_[+1];M_[+1] Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 409.2136 51.3 2;2 409.2232_67.1 770328.9 572141.3 644739.1 752267.7 1164161.4 1289470.9 1213618.4 1485429.8 2287920.4 1398422.2 4001189.4 1225214.6 1363834.6 831371.9 709012.1 1265977.6 1313210.9 1762681.7 2014365.5 1181558.3 1411506.9 1312295.8 1102001.3 2817678.4 1123720.2 827812 771721.5 1289640.1 1410794.1 4512159.6 1715310.5 1151577.7 2335644.6 777014.2 1029711 1822980.6 2056576.2 934038.2 2628500.1 2468802.1 1794538.9 1572771 1239473 1171644.2 2420880.7 1558049.7 1649779.9 2220688 716688.5 709940.6 481944.9 663813.9 668116.4 540213.4 2182207.4 728362.3 2129400.3 2177017.2 1123734.8 2514785.7 893951.5 2596364.2 638165.5 2534240.9 795819.5 3274865.4 1027653.1 2556226.3 1112579.3 2101260.3 1853115.1 1454631.9 1059572.2 1383740.8 642540.7 796920.2 1823016 809689.6 1424363.2 1265088.3 1605489.2 1594467.2 3215673.8 382641.5 1274510 1170458.8 1181978 3679292.1 1907133.7 1634178.1 1518801 1743636.8 954251.6 1784689.8 892567.1 1789642.7 1122027.3 522860.6 663369.6 776473.1 348939.2 419733.8 323752.1 1221637.1 1652372.1 2486522.3 1616339.7 1230209.9 1636021.3 1712231.8 1726250.4 1555957.8 1564670.2 1471600 3839905.2 1086330.8 3692995.9 2341636.8 3123374.2 1082976.3 1781847.9 1742069.5 2222610.9 360990.7 1728839.1 553456.1 2099804.7 1631721.7 2020430.8 1605075.8 1307084.1 1821034.3 1842008.8 2028151.1 1128407.6 1559794.5 1897593 0 1592879.8 1518406.6 1314053 1144036.3 1304174.9 2112730.3 1596717.8 422071.6 531782.8 298553.1 27301.8 927879.9 447170.5 478739 2145422.6 1633183.9 1972102.1 364912.7 1397459.2 2405960.6 2223208.4 1371607.4 1649271.6 2527781 1199432.5 847797.2 3542388.1 2721221.4 935696.3 1144124.4 1665825.4 1590433.2 514982.2 1495259.5 1698084.2 557755.4 727887.3 2547372.4 887645.7 1419087.4 1045329.9 831902.9 804559.6 1765967.6 899287.3 2502917.2 2638767.7 1844808.4 2248123.4 2205640.4 849189.5 347048.7 2262565.4 1326022.6 2672237.5 2380284.4 1757669.2 709252.1 648384.5 599052.9 968405.8 621068.1 631638.7 649252.5 1758258.7 890826.7 1744514.9 1886457.7 2663751 713869.4 2321023.6 1278005.1 3241316.5 2627304 1156653.4 936465 1195930 818280.9 1999125.9 2488825.3 787897.8 1969082.5 2009402.5 1366913.9 526526.2 590119.1 713224.8 1694920.4 3761911.3 1079891.2 2440113 1476788.8 1784177.2 1639125.8 1194257.2 1974545.9 0 850047.8 1091698.5 3367954.9 2140349.2 983791.3 929479.9 1436622.9 1988507.2 585214 704320.2 951965.3 743612.9 409.2232_67.1 C08772;C09076 Nigakihemiacetal A;Coleonol;Colforsin;Forskolin M-H;M-H Multiple NA;NA 409.2232 67.1 2;2 409.225_190.6 265589.3 250284.5 229324 271087.1 237540.4 233099.4 86716.5 147954.4 120970 106597.7 821249.2 221270.6 120535.2 136361.3 114490.9 115629.9 87166.7 398403.2 225181 173450.5 101442.6 99200.8 128387.6 569281.5 143697.3 168733.8 287661.9 193795.7 212391.4 1009426.9 0 202824.5 677925.5 106546.9 169191.3 718470.6 609709.4 156847.8 333308.1 167151.6 260962.7 91040.4 103792.7 97984.2 106985.5 178412.8 114920.3 122071.7 277254.2 272947.4 122544.5 94164.7 109029 386385.9 127520.9 68424.3 453504.9 119552.2 564448.3 731096.9 95733.1 595012.1 163667.4 172696.5 186027.9 687386.7 68705.7 239007.6 335663.7 148101.2 685847 72672.8 406086.5 39174.3 312012.4 407710.4 320088.4 115652.3 62127 173051.8 433281.8 88255.7 285729.1 121351.2 47751.8 62098.6 59055.2 156452.4 385085.9 188992.9 0 256852.4 82093.9 60094.5 57765.8 147515 360316.1 155144.1 412893.2 152442.4 165534.8 184862.3 137654.5 81023.6 265397.8 162053.9 289461.6 241244.8 115808.3 32776.2 129175.3 34748.2 56661.4 69849.8 604367.8 157506.7 736764.9 592809.2 162942.5 164790.8 176860.9 855341.2 97477.5 99510.6 207289.8 44299.9 88198.5 235650.5 540589.2 284133.9 176093.3 458640.5 28169.3 44769.6 406077.6 290420.7 221105.9 94409.8 331120.5 525921.7 460230 61740.7 412462.7 233344.2 259273.4 80041.3 387615.5 156804.1 41100.6 0 310824.8 43464.7 575965.6 212653.2 206498.5 89952.1 978855.4 0 391501.3 330828.4 188113.9 372341.6 466758.3 113301 678153.5 318447.6 384473.6 58287.6 367363.7 360448.6 331660.4 248293.1 283182.1 156399.4 473181.1 387318.5 519552.6 6980.6 62345.9 71601.1 334922.7 203675.2 269863.3 120819.6 84575.3 133459.5 0 96600 68480.6 84104.1 455729.9 98941.6 146509.9 217495 120485.1 163828.7 511746.7 249334.6 124217.7 275495.9 391252.2 267721.9 0 501700.2 183098.1 265254.8 454586.3 297859.3 75810.7 292183.5 0 371871.2 37756.3 573851.2 158232.3 206836.1 358224.7 0 148413.3 274357.8 314742.7 9715.9 161194.3 62244.5 82146.4 183594.2 636742.9 141590 0 591608.4 0 745462 289931.6 146691.1 0 254326.1 356207.4 527396 151955.6 132316 91715.3 165032.4 322644.6 268829.5 489906.1 31574.6 142452.1 409.225_190.6 - - - - - 409.225 190.6 4 409.2361_191.2 5526079.4 13341737.6 8585095.8 8282370.3 1052002.2 1343148.2 843183 1363544.6 1026631 1722737.5 1147527.8 1414348 1231680.7 848239.5 1447467.5 1057291.3 977991.4 1276938.4 1502977.8 2915969 2009115 1367852.6 689669.9 935836.3 908241.5 8801043.8 8821903 1241359.4 1383003 1574213.4 1147664.1 1472347 1433283.6 2173573.8 1427625.2 1136974.8 1314638.9 909434 756381 1738757.1 712253.5 1248988.4 1847212.3 1868379.2 855171.4 1294931.5 1334945.3 697620.1 7799108.3 8007370.8 15623453.2 14451293.7 9986065.8 9418477.5 1234569.5 4025261.6 350537.1 215723.4 1897134 1240816.7 1377198.1 1128050.3 5079875.8 786452.8 1043713.6 1683016.4 1417247.2 872083.2 2494761.9 1407046.1 1011438.9 1718569.5 1317376.3 984966.1 8081106.3 9121854.8 1425737 1455806.2 2208482.2 2025427.1 1216312.2 1645209.3 1251937.7 988130.2 138754.1 869168.2 393621.6 1180324.9 1840884.6 700696.8 1275237.8 1405035.1 908743.1 580152.7 1087667.4 1764674.3 1833682 7210741.5 7764121.3 13549772.1 12250457.6 7434241.7 7440014.2 835233.1 2019009.5 1692647.6 1325041.6 2139253.3 1138799.2 1591773.3 1111897.2 695017.9 1278713.2 569175.6 1642546.3 1005177.2 2057214.8 1433905.9 1624077 1142930.7 1030089.6 1213062.7 1204876.1 7877774.6 1397894.6 6773298.9 867562.5 753285.5 988996.3 881703.4 1718245.6 2005399.3 928845.4 879446.6 1718364.8 1648425 879307.2 0 676240 921357.3 1419116.1 1222751.8 910741.3 524236.7 1616410 6846416 10843993.4 10831676.5 14957726.3 14135142.4 12307977.2 6548656.7 1536156 1561155.7 2314428.8 910679.8 765662.9 851521 933947.9 1310485.1 1031853.9 1071814.7 1084137.2 950467.4 1589407.1 1737717.2 1634271.3 1568300.5 1269850.6 666308.4 1011448.1 1033390.4 1114527.6 9222418 6694032.7 1225216.9 1709854 1317835.8 1809828.8 1506120 1257023.6 1340251.6 1716183.6 811038.1 3104400.8 941266.9 1371318.9 942432.1 1698829.1 1101451.6 1067129.1 858097.4 1243734.4 2908257.5 1556621.4 1243192.4 10770655 7206991.1 12519460.1 12820044.7 8028905.5 8447011.8 927841.4 696097.1 626240.4 830536.8 1165306.7 810911.9 779757.5 887606.2 1072512.3 777471.8 1127819.5 503499.9 2689832.6 989917.2 824049.7 767887.4 1525855.5 832877.9 944303.3 837211.8 8425099.9 8158777.8 652797.1 1213815.9 1584182.3 2237146.1 932408.8 5397508.5 894055.5 5009562 1507338.3 732740.2 0 1416374.2 534719.3 1204015.3 1278304.9 890977.6 791937 851241.1 746673.8 8295030.9 7753722.4 13661241.5 5665785.3 409.2361_191.2 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M-H Unique NA 409.2361 191.2 2 409.2561_196.4 1495726.1 1823563 2440944.7 841671.6 2139717.8 1779951.4 1494990.4 1742881.3 1009602.8 616154.9 1792976.2 1654611.4 1575457.1 2170406.1 2489134 1750235.1 1511168.5 1574407.8 522629.6 973127.9 1597912.9 1336121.8 1571181.8 2081957.5 1584969.5 947775.2 650173.7 1042061.9 787476.1 1679971.6 1531473.8 408918.7 1270880.9 1096451.8 1806625 882668.1 635863.4 630650.5 1243718 608721.8 912164.8 1169048.5 1506668 684011.3 632413.7 623959.6 743410.1 272247.5 642123.1 734248.6 1995006.5 1675553.3 1263151.7 1121171.6 1029048.4 824858.1 658450.5 1579273.5 2769059.6 1556543 1066539.5 1838675.9 860983.8 4478755.6 927136.6 1037138 764605.6 1239036.1 1786912.7 963830.6 1283745.5 981053.5 1132814.8 1048753.8 969697.5 896798.6 1247360.1 1416730.1 1095543.2 1627484.3 854173.7 1866202.7 1201186.8 1264603.5 968744.6 830282.8 730742.8 1079922.9 1285211.1 907031 1257962.4 586574.9 1331871.2 1005593 1073760.2 770748.2 1677521.8 819333 1102257.1 1344297.2 1402260.5 771975.7 795198.2 684342.8 627252.2 725044.8 1310333.5 824346.7 997754.7 886481.4 483332.4 595352.1 679346.2 409923.6 924922 403818.3 1891080.1 2082746.1 1603989.8 1263874.3 1229766.5 2009657 824406.2 565362.2 1608613.8 1438573.4 1638623.7 2092219.1 2019427.7 1119396 1644405.4 1774682.4 1311300.9 706224.9 2305947.7 2817486.8 1741052.8 691221.6 2310797.1 1442755.3 1674724.1 1706966.1 905292.9 1104836.5 1901870.1 1399910.7 912159.6 907194.4 0 367762.9 0 0 1472948.7 1048837.3 2578473.8 1809059.6 1752472.1 1841818.5 1755113.2 1453915.9 1089507.1 816521 1716633.9 2249622 1494049.1 2147029.4 1745297.1 1818731 1480064.4 1183985.3 2075243.9 994609.8 1205058.5 509248.9 0 706348.3 1385668.7 1341442.2 1249280.1 1132324.2 1295108.7 1418613.4 1303348.4 1399197 1927444.9 1809992.9 1109130.5 2085601.5 1205555 1667865 1266760.4 2160404.4 1087301.8 1019399.6 1002108.3 1303315.3 1152112.9 655738.1 488114.8 859523.2 849730.9 2418461.3 1055889.1 1419522.5 1596187.2 1023304.5 1660403.2 1883534.2 725958.3 2124062.3 1768952.5 776398.8 892313.1 1792059.6 1493040.8 1659638.6 1410795.3 1215175.1 1599985.9 1120904.4 1086855 1955272.3 117753.1 66010.8 1648103.1 0 1255749.4 1570818 2031820.6 1443655.1 1951025.4 1876666 1811308.4 1580134 954602 1164938.8 2169899.1 1033133.1 1702594.5 1674640.6 1741961.9 1308630.5 1660713.6 177673.3 390503.3 0 34722.8 409.2561_196.4 C03641 Sterol 3-beta-D-glucoside M-H Unique NA 409.2561 196.4 3 409.2727_207 0 0 0 0 637062.9 685744.5 0 0 1566973.1 0 677299.2 1554370.3 688204.8 869684.7 1088219.3 1434761 704658.2 745577.5 691983.4 1781489.1 1251402.3 675667.1 756066.6 452555.9 755436 0 0 1850479.5 692065.9 903028.5 298724.5 495121.1 900882.8 802533 1206008.5 611628.6 583120.3 534695.1 769805.9 955026.9 646932.4 540012.4 1164759.7 559707.7 938783.7 696601.3 840320 481673.1 878174.3 2193855.7 0 140828.2 0 817070.9 690252.6 1485046.2 738220.6 685718.5 2113610.5 1061260.1 568031 1095646 502601.5 722274.5 458918.8 1290365.1 455235.8 996601.3 2005897.5 1294390.9 940017.1 973970.5 872594.2 1103189.1 275469.2 438961.8 962589.6 1279708.8 886797.2 1512642.5 627998.3 1237412.6 993256.7 958786.3 499349.2 483279.6 919852 581683.4 1543354.5 1199346.6 886752.4 643134.4 633956 1111721.4 1157946.6 578127.6 1329223.5 571229.8 709296.6 492925.4 388209.9 183515.1 115697.3 1265443.6 725703.7 723589.4 1157309.7 741421.3 919574.5 1157550.1 1440112.9 729064 1127312 738237 923323.3 638086.6 1113648.6 1114430.1 1164042.3 904434.6 1079475.2 1178323.5 575465.8 178956.4 1080630.4 731316.7 954489.3 845645.4 1494412.1 857218.8 843973.3 755732.4 673841.2 398309.3 1243546.4 2527994.1 1311907.3 0 1149198.3 933365.4 1054271.1 676996.1 994343.2 799615.4 1124605.4 833219.9 407686.7 500616 0 339739 243066.1 495776.7 1196073.6 1198811.5 2786858.2 1423255.7 1057047.8 1408296.1 1419275 1125902.7 797008.2 662937 1268450.7 1629090.5 885709.6 1328372.3 1236410.8 1119621.3 680920.5 820965.2 1293990.8 607533.3 1234587 503237 397142 721600.3 1279658.1 1016798.2 807338.3 858299.2 613402.3 688873.3 994032.7 718064.7 957919.8 934620.3 636435.5 476274.6 811453.4 758613 575674.7 1135596.8 771719.9 771036.7 682801.4 735107.1 763722.9 784244.9 330327.8 865261.4 576027.4 167575.6 705340 1167294.5 810264.8 779599.2 1189810 1462474.5 742011.6 1774961.3 1096058.6 413356.7 444946.9 1192597.4 1714032.6 1195296.8 461457.7 910558.1 1051302.6 717915.3 562425.5 1003237.6 825127.8 405218.1 824913.8 388955.5 934846.6 1108904.5 1800345.5 691795.4 999134.5 994265.2 974477.7 1519188.3 0 886417 718499.8 843788.5 1574612.4 1406463.9 924437.2 839049.8 482078.5 363158.9 287119.2 0 787822.2 409.2727_207 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M-H Unique NA 409.2727 207 3 409.2957_178.6 0 702456.4 0 0 115660.1 1362640.4 615679.4 490045.3 277959.4 261061.6 229322.4 595251.8 0 0 66729.9 124265.1 1508124.1 201334.4 286782.7 293646 208673.5 574443.2 599943.9 1130186.1 76876.6 0 234164.8 170454.6 516180.1 142010.5 55108 427260.7 393446.1 0 9801.7 390717 0 37580 496048.5 0 146181.4 422513.8 1114567.5 0 277346.8 2117322.2 0 334682.8 0 163809.5 0 0 63896.1 193838.6 100904.1 467401.7 40660.1 172795.5 802268.1 377175 0 58803.6 709206.8 226352.6 0 104805.5 2549192.9 74416.9 287671.4 377449.6 142707.5 0 627415.4 248072.6 66952.5 170190.1 624671.2 446017.4 222712.6 907917.7 105638.2 382315.6 143700.2 148810.9 762423.3 1917694.4 1008743.9 891667.6 213121.4 0 90722.9 529908.2 388702.7 0 228183.1 274337.7 591635.1 494339.3 559171.3 0 0 740771.8 170412.6 418195.6 65488.5 256060.3 0 0 0 1243481.4 0 1398546.4 426572.2 133321.1 108512.5 0 794831 190011.4 0 982348.1 397977.1 109742.9 238817.1 0 412023.6 0 306831 149367.1 250302.5 139715.9 623867.8 449761.3 467923.8 391773.6 0 199992.1 0 0 861273.4 29009.3 893891.9 0 50778.9 0 1310699 37992.1 606381.6 188463.8 0 0 0 0 973741.7 0 1290139.8 0 19435.8 414652.1 333313.2 9423.4 222706.4 597411.5 0 57099.6 155737.7 343022.7 405955.6 61951.6 990748.3 0 0 410694.4 0 100311.5 334256.2 212652.8 0 0 1307396.2 0 1307380.4 0 133988.3 348543.9 106308 0 307019.3 57075.2 0 0 393894.5 0 136962.5 308479.7 222726.2 1630243.4 0 34418.6 0 0 0 0 208620.9 1058804.6 587236 270461 160279.9 286734.5 227409.5 0 412453.5 344652.6 870783.6 189167.7 256677 0 362119.8 2729328.6 0 609555.8 228050.6 353786.2 0 0 429233.9 215134.5 0 199456.9 290239.2 133864.6 0 247362.8 0 0 0 0 452082.7 272087 163726.2 0 205323 184323.1 169271.5 0 853619.6 0 0 409.2957_178.6 - - - - - 409.2957 178.6 4 409.307_175.3 320586 238353.7 341759.7 336127.2 391330.8 626037 490250.9 371394.3 791435.7 1005120.7 540224.1 706923.4 284586.3 337384.1 566740 326359.6 294791.5 476532.6 941762.2 382772.6 724522.2 836950.6 468752.4 383987.6 523039.3 345738.5 341074.7 795111.1 638026.3 501153.8 347032.6 449356.8 514715.6 610488.8 662746.5 484685 453715.5 534066.1 418232 588207.3 471201.5 752124.2 515087.6 394655.5 873016.2 849508.4 350751.4 357098 325037.6 318465 246519.3 246917 387695.7 367086.1 475781.1 340420.4 722443.2 994279.9 631787.6 365430 522943.1 491862.1 408431.3 407213.7 610520.2 553809.2 617018.4 345016.4 556888.2 639585.1 380244.9 642900.1 460901.1 1059271.6 369973.1 369226.7 502528 457991 499526.2 353728.4 688512.4 380111.2 561776.8 307556.8 404551.8 627638.2 313873.2 471396.4 498516.3 459007.4 441281.2 680580.7 257405.9 1059498.3 285321.9 687957.9 537357.2 331558.3 326988.8 332043.9 241770.1 294185.7 256843.7 534743.7 726992 503973.6 435044.9 473577.5 702732 357416.5 485243.4 385375.8 484530.8 469735 324200.4 648690.2 701901 335724 567998.9 442323.3 464517.3 549112 444573.9 277711.3 928808.1 679203.8 752710.5 329495.1 194377.2 355755.8 560262.1 809117.6 435785.4 484675.3 463830.8 763301.4 341838.9 0 489692.7 850380 393471.3 842342 547861.4 303851.8 479093.8 828839.9 346803 363113 411139.3 363014.8 383892.3 362177.6 555223.6 477204.6 613575.9 315883.4 369817.1 344310.8 285864.8 498775.4 898768.2 489970.3 342296.6 405553.6 802743.5 1281526.1 390835 463840.8 487958.5 399091.8 363348.8 755103.1 670783.3 373969.8 380061 444660.5 395021.8 485986.1 516151.8 617478.7 425639.2 829119.1 492370.4 449610.3 405668.2 252939.6 878644.9 523360.9 490041.9 280493.1 469083.9 251792.8 697318.4 404148.7 669317.4 579171.9 534636.4 463513.1 345528.2 261285.2 310420.6 298107.8 549664.9 0 754645.8 694883.6 578600.4 456220 796030.2 284790.6 480358 519086.6 1028932.1 358427.3 214553.2 438176.1 767445.2 585471.2 405772.4 711161.9 533091 558774.4 341764 284990.4 211737.3 731780.7 492569.2 233894.5 548714.8 433504 632158 448871 788878.7 434838.6 0 499774.8 678670 829924.6 364941.6 402595.5 495534.8 518105.8 507068.2 340488.4 297233.4 0 367607 409.307_175.3 C01259;C08154 3-Hydroxy-N6N6N6-trimethyl-L-lysine;Nandrolone decanoate 2M-H;M-H2O-H Multiple InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O;InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N 409.307 175.3 4;4 409.3688_291.6 0 186539.7 347851.4 210948.5 580481.7 2651743.6 726697 828230.4 1243712.9 2614886.1 803184.7 764070.8 0 432265 777276.7 440401.6 343503.7 838368.9 955837.7 471543.7 1161294.8 619169 637478 184894.2 887238.6 451097.3 154933.5 763823.9 924943.4 556117.8 453013 931730.5 1029238.6 785350.2 373882.4 761696.4 387152.3 928881.7 1960557.1 0 659083.1 1146654.3 1343514.8 439186.8 1868967.5 3170722 604156.2 2163003.3 324930.2 355006.6 0 195881.1 274987.9 580837.2 548916.2 475713.2 524625.4 579163.1 1213584.2 1955562.9 0 1144619.2 393627.4 590460.5 15711.1 1488324.3 1155804.6 914452.4 1675680.1 331086.5 1184646.8 0 1818058.1 0 243307.6 1132471 117185.3 2239410.8 1471016.7 1166600.8 591894.9 466585.7 302488 417880.9 761923.4 924491.5 991865.7 2649965.6 2196963.9 271818.3 339920.1 295324 0 0 986619.5 1180996.3 1812254.1 226473 260089.4 129940.7 0 339064 442892.9 653871.6 1510423.6 865356.8 617844.3 1167768 1191822.1 1525097.9 853315.3 871457.1 1138886.2 405662.8 870513.7 0 1195820 547628.5 717177.2 2633911.5 287128.5 925863 1192817.6 0 518927.6 0 609866.2 871418.7 871738.5 783112.4 200641.8 1370292.5 151873.3 928621.9 0 598562.9 225630.7 134565.4 2050771.5 653166.2 1578094.7 446058 344077.7 0 2782262.7 0 342242.5 783190.2 0 0 0 0 488450.6 0 763300.1 0 375945.4 414919.1 572365.5 469550.7 467167.4 532506.8 551351.1 733547.5 0 911440.5 854448 0 2671968.6 0 0 461430.9 739412.3 0 1576947.6 0 742477.3 0 0 605822.6 3396527.4 0 1100461.1 0 718234.2 0 567950.7 405395 0 495506.2 673263.1 0 1046084.2 439290.9 579527.7 0 2435764.3 0 0 0 553589.4 0 1785997.8 3230767.8 644838.9 509544.9 824145.2 515463.1 1470128.7 0 996530.2 598089.4 917629.2 0 629223.7 0 772265.6 512834 0 644296 724254.4 764240 434856.5 0 3451358.3 728442.7 512867.4 0 0 384915.1 538785.6 694572.4 0 0 0 0 640263.9 701825.7 284465.3 643946.4 589082.4 658327.3 0 0 1589583.1 317730.7 0 409.3688_291.6 - - - - - 409.3688 291.6 4 409.8638_139.9 0 0 0 129193.3 77712.8 147714.9 221180.6 34265 157480.5 0 0 208491.1 0 92147.4 171079.2 177057.2 195516.9 0 87037.5 49476.3 139231.2 87621.3 134013.4 66149.8 101905.1 38235.7 87058.6 123990 0 0 174231 207173.1 106643.6 208673.6 0 225766.1 69029 131653.4 125269.1 0 0 0 80128.3 0 0 116487.1 58035.1 141093.4 31056.2 121747.5 0 0 0 0 0 0 0 0 0 0 0 0 218946.8 176345.4 0 0 0 0 107382 0 0 86783.2 78480.7 0 0 0 108163 0 109467.7 0 94175.5 0 0 0 53225.3 66765.9 0 0 0 133711.7 0 0 213225 104794.5 157381.4 0 103507.2 0 0 0 0 102228.4 78270.3 81671.3 0 0 0 0 159914 0 0 65558.9 0 0 102215.3 61836.5 130764.8 137059.1 198389.2 135674.7 159406.2 114958.5 0 73632 0 144963.9 156668.7 63060.9 127725.6 0 0 126208.4 68483.2 0 160433.9 139601.7 0 112752.3 110383 0 0 157925 64841.6 167222.8 0 42015.7 132770.4 0 0 85343.6 158931.4 62458.6 73155.7 81127.8 195390 0 0 0 138363.1 0 67603.1 120925.7 161435.3 49492.8 134430 44967.5 116585.5 170131.3 31781.3 0 0 0 86851.9 90275 129691.5 177860.8 0 0 0 108871.4 140738.2 272082.5 186596.8 0 0 0 0 0 0 169866.5 0 0 0 0 0 152849.3 75417.1 99934.5 0 176041.5 0 54093.5 0 0 0 126248.8 163738 0 0 0 0 0 0 0 0 0 0 0 0 160469 110744.9 0 0 0 0 0 0 0 0 0 0 0 0 0 46860.3 0 0 0 103511.7 152005.6 0 0 0 128146.6 0 88675.7 0 409.8638_139.9 - - - - - 409.8638 139.9 4 409.8858_143.3 0 0 0 0 162670 85093.1 274714.3 289184 220870.9 20943.3 144792.4 296519.3 397604.4 385323.4 365014.4 301831.4 441766 267252.4 240327.9 267935.3 287781.1 243241 274796.2 237503.8 314443.9 0 0 232238.2 98891.7 106617 285980.1 161715.8 443627.1 360646.7 368733.5 137695 488963.1 546160.4 442637.4 277904.3 281064 257576.7 278795.2 360110 352006.7 170184.9 165101.3 349115.6 0 0 0 0 0 0 174675.9 385809.4 103582 365676.7 375106.6 158619.9 213956.6 149466.6 215388 229672.4 155112.5 102079.2 255499.5 190159 270720.7 128098.3 297701.1 170514.9 168879.6 156603 0 0 177166.3 87680 251900.3 0 93202.3 0 0 372139.3 531042.7 239078.6 239714 385235.5 362713.9 252515.5 538023.1 191692.2 469922.8 162268.6 507598 292306.5 383227.2 0 0 0 0 0 0 200870.5 175589 180563.4 206481 234848.5 166237.6 182314.4 202111.6 197304.9 236277.1 256955.8 275549 282829.2 189004.1 286046.6 346880.8 334714.1 229987 279765.5 379259.1 0 268085.6 351107 391525.8 327016.8 298677.5 260572.1 281455 211358.3 289896.9 205156.8 325743.7 238032.6 312847.4 933647.3 198011.4 199129.2 243555.3 137542.1 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3360443.4 3316881 2798303.8 2023981.2 3862566.6 3504656.7 4213706.5 2695176.8 0 0 0 1989299.8 410.3097_39.5 C10798 Cyclopamine M-H Unique NA 410.3097 39.5 3 410.31_175.3 36307.2 0 0 127957.3 179664.3 289176.7 232932.6 73911.7 361276.4 101023.8 439112.1 47185.6 16043.6 55039.3 66606.6 109015.5 143386.2 246883.4 399551.7 190189.9 281924.1 294556.9 384449.6 284737.6 105591.1 48051.1 69388.5 172392 415088 456191.6 190061.2 178655.2 134554.9 116164 170324.3 490490.3 200113.4 185423 445795.1 329477.8 44585 107383.6 287806.6 208849.8 94801 288429.1 113194.8 202679.9 44762.4 0 256810.2 0 75889.8 72738.6 133278.9 68914.1 301221 179564.1 254867.4 155896.6 152281.8 325061.8 111533.9 498897.7 112934.9 340702.4 155936.9 99043.2 200856 321141 108390.6 125365.3 199585.6 152446.5 66434.9 816662.1 296276.6 332148.5 100946.5 146674.5 117430.9 363682.2 36510.9 164602.3 238795.4 191105.9 293301.8 226739.7 273009.4 168030.9 205018.3 180142.3 188911 219402.9 289927 182895.4 239335.6 67277.7 91144.1 0 0 0 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840821.5 694319.5 746081.6 548683.1 888516.2 585427.9 984859.6 811610.5 888242.5 743560.6 653253.8 880752.9 858194.7 710193.6 167091.1 210557.7 0 0 172073.6 0 649777.6 558684.2 512894.2 628665.5 624274.5 554684 588245.2 1007187.9 534484.2 243164.9 609116.1 1130694.6 562451.7 477011.9 1114465.5 1232719 998508.5 398439.6 575705.1 844285.4 162806 0 612044.8 720916.2 646138.5 968396.3 439317.1 903702.4 567265.5 405817.9 604498.6 417366.2 512870.5 824916.1 934225.6 674904.6 623317.3 523508.6 336631.7 601397 446889.4 560388 517845.7 132573.4 127578.7 0 0 166921.7 0 1051697 409291.7 1133639.7 541837.1 765145.8 801489.9 905638.3 897626 848330.5 989197.5 804263.7 891536.8 690097.1 789044.2 469220.3 621752.7 784961.3 776900.4 886577.1 745577.9 207696.1 671149.2 647289.4 963381.6 513355.4 631434.8 589410.1 751427.6 301857.7 648449.5 549133.8 593410 257553.5 511286.3 534143.8 583853.2 549812.6 358641.1 462977.8 304898.7 321511.3 517200.5 606379.4 81762.5 318774 0 0 157899 327439.5 816461.5 374761.3 351185.7 397311.2 836354.4 587080.9 456422.9 897586.3 663560.1 733332.4 830636.4 686131.6 1564853.4 979676.1 773980.1 360712.4 604345.2 411085.9 283218.2 873701.8 718296.5 0 0 704105.5 494054.6 630875.3 542976.7 265811.2 382657.6 595131.2 671319.7 777290.7 549414.4 583386.7 756645.4 896465.6 430135.6 530883.3 499481.5 453957.7 745443.2 494971.2 404040 647586.7 205093.5 0 0 0 0 0 517594.8 538423.8 689388.5 389521.6 519627.7 658998.5 403161.2 616185.8 499561.1 275565.6 303524.5 877452.2 733480.7 622172.1 471870 672201.2 478808.5 665203.9 455255.7 704029.4 121597 232977.9 806438.1 702882 936299.8 552529.5 706570.5 1527047.1 708618.1 657404 621251.5 597466.2 1052324.3 654045.8 338671.7 745890.1 584753.5 142621.9 392368.1 579376 988408.6 0 0 0 452708.9 410.8209_147.9 - - - - - 410.8209 147.9 4 410.9011_24.7 5975246.6 7562035.5 2960809.3 4166092.5 5478426.8 4928626.4 3704027 5193527.8 2769689.4 3095894.3 1761898.3 2561038.5 6648408 3289508 2241582.4 3432270.2 3434931 5255648.8 2730144 4487412.5 2937458.9 3379841.5 3183671.1 2674351.4 1568302 3041588.9 4526759.4 2851160.4 4024806.7 3673090.5 2929229.9 6892721.4 1983000.8 5385621.7 992287.6 2160530 2839311.2 3890148.1 3247645.6 5289472.8 2884385.2 2962077.9 2506569 2441075.6 3683811.1 2687125.8 3394280.2 4208053.7 3431806.2 3177110.7 7820686.5 9119874.3 4633640.6 4247107.6 3882442 2598450.4 3546124.6 3916164.9 3907175.1 5316790.1 4408801.9 3051455 3995340.8 3631910.8 3496569.3 2070219.6 3597603.8 2342977.9 3345164 4369496.8 2082609.4 3058481.1 3742020.4 2905102.4 2434121.1 2846864.4 4302912.5 3110311.3 4996732.9 2856193.2 5197032.3 3831446.5 4137022.9 3796331.4 2564611.7 2977518.1 1799642.1 2887239.1 6058056.1 1767426 4293547.5 7573984.3 4488205.2 2007673.6 2554095.7 2986270.8 2006394.3 2967377.3 2415597.2 7750424 7668876.2 2217381.6 3321466.7 3575679.6 3750494.9 4755850.2 3602884.4 5477491.2 2912156.3 3664251.3 2579924 4102107.9 3873543.9 2753303.7 2424744.7 2289225.2 2854823.7 2348629 3520696.2 1712808.1 3413647.8 2136013.7 4285992 3993568.2 3887859.9 6148411.6 2573425.3 3132636.5 2677961.2 2990196.6 3354018.9 2781915.1 3719221.3 3270907.7 3929387.1 2688138.6 3253075.6 814270.8 2617276.9 3070157.6 3807721.7 3858764 4189769.3 4824709.9 5698727.5 6760692.1 5162906 5098527.1 9412024.6 6626242.9 3435128.5 2000882.2 6242352.6 2026828 1630345.3 3492348.1 2610858.7 3241686.1 3890093.8 2914546.5 2571313.4 6723273.9 2845870.1 3006467 3040302.7 2741374.2 2622832.8 2496691.7 2173305.6 2853600 2581504.2 3289846.8 3257566.5 4529041.6 2633521.7 4164738.9 3597220.4 3759187.6 3089611 3602031.2 2913307.2 2358127 3264510.7 2859536.4 4852316.3 4330254.5 2314788.1 7822713.1 3035927.5 3626615.6 4787514.2 4509297 6011632.4 6527676.5 2890124.8 3572207.8 2978594.9 4419156.4 8289713.8 7627524.9 2432887.8 3064632.7 2458309.6 4711612.3 2624628.1 3019110.2 2714371.2 2372079.2 3227503.7 3408671.9 4433940 3745591.2 2377991.2 4060469.2 2848053.7 2196634.4 3943630.3 2883728.4 2882896.9 2002613.4 5659081.1 3828928.4 3816199 3405316.3 5209751.5 4646877.6 3797684.4 4510225.7 1851627.5 7174827.9 3858869 5862904.3 1626286.3 2711805.5 735846.3 2798271.5 3765183.1 3729916.8 3272377 2484993.8 3839567.4 3105390 5211809.7 3286330.6 4492024.6 7301230.7 7456964.9 410.9011_24.7 C19010 Phenkapton M+Cl Unique NA 410.9011 24.7 4 410.9436_232 0 351377.6 410489 0 559068.4 451801.8 425264.9 609319.6 461243.3 0 221404.7 506379.5 453360.3 460206.9 462083.7 126227.5 479720.7 6247 159935.5 0 0 456862.1 513336.3 512973.1 292461.3 331486.8 0 342798.2 0 347395.6 0 345798.9 0 334714.8 539410.4 0 370400.3 192039.2 351816.8 0 477281.6 251975.1 0 0 367782.9 330439.3 0 313098.3 0 0 261613.5 201483.9 0 276815.9 0 165824.7 0 0 311576.4 0 0 0 565690.9 0 0 0 289081 397969 387829.3 0 240191.2 0 541497.7 567921.9 0 0 0 404814.7 120095.7 0 0 373000.7 0 491502.1 528151.4 481109.3 491974.5 437745.4 0 251328.3 0 0 0 363920.6 0 377960.8 0 0 0 183902.3 402057.9 0 0 274077.5 0 0 0 461836.5 0 0 300172.1 0 0 124558.3 0 163137.7 0 212842.6 0 535264.7 525635.1 0 0 0 0 0 0 0 0 0 483629.1 0 0 0 0 0 0 547768.1 299889.9 0 254151.5 0 419700 0 0 0 0 0 249563.1 0 0 0 0 447046.3 615864 0 0 0 0 197916.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480589.3 0 0 0 0 131282.6 255586.9 0 0 0 0 0 0 0 0 0 0 432892.1 0 0 0 0 0 0 0 0 0 0 0 0 473995.2 0 0 0 0 0 0 0 0 0 0 0 0 410.9436_232 - - - - - 410.9436 232 4 410.947_21.4 0 1445360.2 0 0 0 0 1016491.7 0 952279.9 205495.4 145521.5 0 628881.8 140916.9 1214808.5 240497.2 0 393892.8 540647.5 1086499.8 907307.1 153620.7 1567655.2 620126 153103.1 0 0 758875.9 0 98509.8 109626.4 4170356.2 1288226.4 138903.4 130837.6 219708.4 1882888.3 1096693 0 801612.1 514823.2 592987.9 857302.9 1360854.4 336704.6 674448.3 0 0 0 0 1483007.8 1990311 0 0 0 596541.2 803711.5 0 775524.8 0 0 0 0 0 0 358742.2 0 751839.9 0 0 660306.5 960050 0 0 0 0 0 0 0 0 7873.4 0 0 1588351.7 939973.9 988359.6 573715.9 0 0 19334.7 3371873.4 0 0 931173.8 307658.3 730804.7 328422.4 0 0 818894.9 0 0 0 0 0 0 0 678677.4 0 0 703542.7 0 0 893701 599435.3 1402893 0 95705.5 676172.7 877438.2 0 1775787.7 0 0 0 1328291 0 1572572.6 172215.3 0 1927545.5 512076.8 0 0 0 149.9 0 0 124965.1 0 0 0 0 2228933 0 692236 0 0 2306405.6 0 0 0 0 0 1668910.9 1841092.3 1272257.5 906459.3 1855969.3 0 1084011.7 615106.5 372355.2 0 447883.1 20730.6 1895317.3 115805.6 251708 0 1614481.7 854233.4 607176 0 0 0 2346636.6 0 612478 0 2074828.8 1113456.2 561932 0 0 0 289448.8 0 0 860538.6 0 0 1193018.9 0 0 555353.5 0 0 0 0 0 0 0 0 896718.3 0 877089 1115782.3 736066.5 2265951.7 0 247623.2 0 0 0 0 0 0 402833 816838.7 0 1864554.8 0 0 0 0 0 0 257003.7 0 0 0 203313.7 373024.5 0 0 258104.4 0 0 0 0 0 247775.5 0 0 0 0 410.947_21.4 - - - - - 410.947 21.4 4 410.9764_34.8 0 4472884.9 3703746.1 6179610.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4519288 5561708.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5327793.5 6032430.6 7277484.4 4874520 4702316.4 3562469.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8555324.1 3030755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3214280.7 8253808.1 9400338.1 11451223.8 4857992.3 6221290.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6205521.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7279882.7 6526223.2 8670816.7 7014686.5 5647996.5 2316351.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8508020.6 4084565.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4679802.3 6090561.8 9846693.4 6562125.9 6639621.5 3029266.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8455305.8 9515627.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6472000.1 5568225.1 3814858.9 0 410.9764_34.8 C17111;C17112 Caespitol;Isocaespitol M-H2O-H;M-H2O-H Multiple NA;NA 410.9764 34.8 2;2 410.984_19.1 0 1846605.6 0 398404.6 2607215.9 401475.4 347676.8 342769.4 409331.8 368955 380229.7 416599.9 404395 355635.8 360274 366549.3 397345.5 400738.5 408054.3 422793.3 400155.3 343822.2 369510.2 421017 445727.9 336846.2 0 390012.3 420096.7 414844.5 393213.4 0 405357 757265 425770 379264 0 409345.2 369268.8 389385.6 389278.1 387264.4 970628.4 345052.4 820064.7 392929.5 370461.2 532526.5 0 0 257816.3 0 0 0 380453.2 403365.4 587499.6 293457.2 471350.7 388923.2 518861.8 460618.3 395571.9 575159.6 415482.3 490004.8 459118.5 538730.4 599648.9 384378.9 1036003.8 409709.8 0 297238.6 0 0 0 481665 343965.7 240473.5 497758.4 338638.6 537839.8 400083.6 2224102.3 472122.8 473894.6 401340.4 0 402650.8 217200 371742.1 0 268888.2 391934.4 349146.4 486810.2 0 0 0 0 0 0 352350.8 1178301.9 0 487415.5 367906.2 413410.1 0 831120.6 0 1610346.1 337570.2 480014.1 615580.4 612746.2 468254.3 388082.4 345004.1 0 716398.5 141220 0 375594.6 394093.1 437050.7 450614.6 472758.7 312035.7 292776.8 446332.9 330781.5 437145.3 363357.9 427680.3 415963.8 0 509276.4 263774.3 445513.3 291415.1 0 162814.9 0 677450.9 0 0 0 0 0 2103810.1 0 381547 591046.5 243796.8 446658.6 321916.3 483113.5 575521.4 261382.9 791249.5 407343.4 504316.7 663076.8 594109.9 0 445740.9 583083.5 429991 401394.2 556466.1 621812.9 0 0 427077 398960.5 331962 262861.8 144441.8 522998.9 252886.5 429386.4 439546.7 338582.9 0 547729.2 343370.1 631133.4 514634 0 131744 528550.7 498848.5 524071.7 349605.9 0 0 0 0 0 0 1075488.4 0 350021.8 312659 383931.8 431895.3 426058.8 413851.9 346847.9 410123.8 435282.2 362722.7 438992.7 371402.6 351410.3 454193.5 389057.2 402414.8 400871.2 390880.5 0 0 376364.7 434227.2 1395204.7 331874.1 333986.4 0 328655.8 0 332884.5 1032844.5 0 267275.8 309238.5 273071.6 2173523.9 316055.7 0 297948.4 341277.2 0 0 0 0 410.984_19.1 C13793 3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid 2M-H Unique NA 410.984 19.1 4 411.0327_35.6 0 72515877.2 69742379.5 70515575.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76323728.8 81658641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51444610.1 51638889.2 86360799.4 93543050.6 98898207.8 94270260.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79374032.5 82025730.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60898179.7 59871994 83022059.7 84959717 70752579.3 71560397.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67074800.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87334751.7 92663273.5 116712507.3 77930914.4 73255111.3 37612894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84115912.3 47352679.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70970607.3 66580914.8 90808618 92017593.7 74943154.4 75813769.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89575571.7 89324643.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52474286.3 51057595.2 62597819.6 0 411.0327_35.6 C18012 Flaviolin;257-Trihydroxy-14-naphthalenedione 2M-H Unique NA 411.0327 35.6 4 411.0421_35.5 0 40971208.6 50530620.5 49666442.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52553433.7 60091443.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27280117.4 29557277.4 59258577.8 65054422.7 78486316.3 78999493.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61977261.9 63861961.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44258505.7 44986839.3 54017168.6 62436332.8 52345159.3 51160651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41938967.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56818209.5 64836985.5 78511699.5 50013150.4 51368364.1 23212053.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55916792.4 28400841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44979720.2 45438203.4 63369524.5 55814298.5 58474870.6 57438857.6 0 0 0 0 0 0 0 15569400.2 0 0 0 0 0 0 0 0 0 0 0 0 62685133.3 65956347.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37736905.2 38329959.1 39061560.7 0 411.0421_35.5 C20684 O-Carbamoyladenylate M+Na-2H Unique NA 411.0421 35.5 2 411.126_173.4 236418.8 88250.1 120390.2 177689.4 373079.2 99944.8 90141.7 100781.9 102584.4 108838.9 97524 108974.1 99696.1 98791 108158.6 108562.1 100470.6 102377.2 98870.7 108187.2 117423.2 198954.1 105083 108444.8 114743.3 112881 73349.9 120076.2 94885.9 102600.1 108887.9 111948.8 109951.9 102763.2 159129.6 101750.7 0 109001.6 103066.5 122051.9 171109 93371 112864.1 214068.3 226923.7 198644 224545.7 253482.8 0 0 199817.9 44606.7 119037.8 99102.2 166027 139033.5 76194.8 90068.8 134459.4 133279.9 98909.4 126721.6 168785.4 139025.5 122116.9 273817.6 159415.5 143288.3 153716.6 114471.7 89157.6 157601.9 163362.4 105206.1 136698.3 81944.3 117615.6 144215.6 134521.3 115404.7 65207.4 119083.7 208004.8 151016.6 151357.8 107857.2 147386.5 162681.2 147386.5 137768 197653.1 152453.4 112677.8 151677 106624.6 135292.5 75444 21097.8 55057.6 206358.1 80849.1 82523.7 62333.5 47067 124259.4 100201.5 144777.9 133340.7 116486.9 145864.5 131565.1 134759.6 109425.4 146161.9 124566.7 107174.4 143036.1 151800.5 117202.2 110606.2 139931.1 168852.7 94186 95437.6 0 105589.5 249172.8 110887.6 91810.1 132363.4 102887.7 121386.9 154609.9 130160 116047.8 0 97017 0 90555.4 353790.6 205917.2 117683.7 226985.1 202607.7 102007.7 68533.6 85990.7 78495.7 0 138364 51806.9 131799.3 0 54675.6 325220 17664.4 158580 136626.1 134682 159447.9 114825.1 140527.3 145764.4 149631.4 139550.1 320802.3 128190.4 187408.6 32543.1 114373.1 133906.1 146711.8 152708.4 85082.6 91301.6 148776.6 101368.3 74093 62208.4 133450.3 145255 160637 103423 164620.7 155192.7 135710 199494.6 138591.2 134647 115845.9 134435.3 157688.1 122001.4 116285 88912 132360.4 133410 59687 93405.3 0 161813.6 145150.9 137591.8 119698.4 176582.1 142995.3 161911.5 107222.7 151531.3 0 0 0 134052.7 148071.4 0 146076.3 161465.4 154797.9 82421.1 144341 164764.4 122635.5 121109.2 77791.1 168055.2 147666.7 133057.1 0 122941.3 144749.7 133348.8 184574.2 134771.7 154093.5 0 130011 122843.9 206927 0 155457.4 191074.1 154441.2 161728.3 121709.6 96599.3 102042.2 89335.3 411.126_173.4 C01433;C09971;C13779 Loganin;Stypandrol;XE991 M+Na-2H;M-H2O-H;M+Cl Multiple NA;NA;NA 411.126 173.4 4;4;4 411.1669_69.2 172323.7 0 128242.5 0 17453.3 92486.3 533837.5 231851.4 243146.1 0 333655.2 0 71809.7 401625.6 41854.9 0 0 0 550893.6 0 0 141436.8 472580.9 0 266571.8 177061.7 262228.4 383212.7 157144.5 322369 0 274642.8 265701.7 0 969303.8 208229.6 0 107616.9 491055 216115.1 201845.7 0 85831.5 0 0 196093.1 41145.5 403502.1 0 0 151539.1 0 243052.9 234700.9 371601.3 646973 233293.3 89371.2 0 122295 0 53128 550948.5 317772.5 0 118358.9 125535.3 77213.8 112245.3 0 68885.2 0 241006.3 526011.4 237918.6 277518.1 0 261756.1 0 106835.2 0 133166.8 0 189985.4 76129.8 107773.8 0 0 265590 37423.7 856513.1 0 603045.3 543761.2 144689.7 0 95103.1 180558.9 256666.5 179170 170830.7 262000.1 278082.3 0 0 0 123609.5 0 200868.1 0 107427 433296.5 67891.8 73063.4 0 494427.5 0 109083.4 0 0 155183.1 150396.3 68231.2 161774.4 0 152775.2 0 91245.8 0 0 282589.4 856422.4 359636.8 651739.3 261890.7 702676.2 84463.8 0 73886.9 0 150016.2 688836.2 168917.7 281564.4 180429.2 109046 202898.9 235254.3 126430 127089.4 181023.7 176390.3 925460 0 229248 397841.9 0 804219.7 609876 210196.6 293895.1 224682.9 0 48211.2 0 743066 94107.9 157956.8 119325.2 0 57674.9 58612.8 250476.6 149781.5 202043.1 247199.2 0 34482.9 113801.2 437442.4 166880.5 441352.1 148580.3 240222.4 0 360269.4 69198 119640 85804.3 412828.4 174636.1 278963.2 130710.7 91604.4 244931.3 437706.2 68974.2 454014.5 139168.4 0 255904.7 222783.4 189140.2 146943.5 403362.2 203910.4 92021.8 0 383279.8 223207.5 133793 94818.5 70693.4 0 225161.7 0 489485.8 0 172945 403421.7 142039.7 190963.6 211719 117586.8 0 874229.2 0 274560.7 180880 149984.2 0 0 211739.7 166309.8 0 0 141029.4 1034311.3 0 95239.4 491853.3 0 137589.8 152687.3 198836.3 122945.7 193487.2 411.1669_69.2 C06977;C07409;C08021 Enalapril;Pyrantel;Remifentanil M+Cl;2M-H;M+Cl Multiple InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N;NA;InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N 411.1669 69.2 4;4;4 411.1798_177 0 0 752185.3 453797.5 0 0 0 0 0 0 515040.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768547 1225012 0 0 703789.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093271.8 846975.9 511215.4 0 175106.1 209177.5 0 0 2041643.8 2357634.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117007.4 155276.9 0 0 0 0 2416471.9 0 0 0 768010.3 0 775571.6 0 0 0 0 2458896 0 0 0 0 0 147337.4 55026.1 0 0 314010.7 277833 0 2952596.8 2989011.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373785.6 0 0 0 0 0 0 0 0 0 804070.7 0 0 0 0 0 0 0 0 0 0 0 0 768762.4 292449.3 0 0 265539.9 185392.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227059.3 506550.1 0 0 0 0 0 0 0 0 0 0 0 1936680 0 0 0 0 0 0 0 1628954.8 0 0 0 0 0 428686.4 431216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450446.7 429502.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2810153.1 0 0 345954.8 372996.2 0 0 411.1798_177 C08771;C09491;C10690;C17051;C20197 Neoquassin;Laserolide;Megaphone;Picrasin D;Prostratin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA 411.1798 177 2;2;2;2;2 411.1847_39.2 2412597.2 2331379.9 2232589.9 2353348 3140446.9 4661707.3 4915409 3962163.6 9441200.7 6187135.3 3664069 5056822.6 2941043.6 5280554.3 3995355.8 5404347.1 5141549.5 4256583.4 3851297.3 2729575.9 2436305.1 7128690.8 4629360.3 8430650.1 1885660 3277166.2 2279022.6 2715315.9 7232111.7 4267876.2 6614278.9 4405076.7 10170618.6 2367449.4 13608795.4 10164075.2 6222352.7 2873877.3 11086056 7546119.7 8929579.4 5968965 2829764.3 3946341 8576655 6262375.9 7648264.6 9856992.4 3261669.6 2426765.5 2097898.4 2857175.1 3178036 4027335.5 8816362.9 2088847 4840107.1 4733840.7 3976593.2 3801395.8 3857500.4 6139327.2 1943150.2 9356959.8 5550408.5 5436578.6 7235393.1 3672001.4 3991582.7 1300163.4 5115030.7 7005713.7 5294808.6 4254163.4 3574971.6 3749008.9 7430485.1 4848202.9 4257353.6 1632833.5 8772136.7 2720983.8 11590764.5 1462504.2 11644455.4 8182776.2 10597461.6 9042380.5 4365945.9 1794887.9 8704753 8649109.8 4202148 6757095.4 1364151 5132583.5 2995681 2631639 3761852.1 2550743.9 1587019.6 1643621.6 2822710.9 3441584.4 8635784 9001619.3 3308834.4 2207776.9 5434016.7 4851290.8 3485771.4 6509228.6 3109523.5 3806687.9 10534251.8 2371392 5086102.8 3772201.3 3768434.1 4378920.6 3936801.2 3044571.8 6484931.8 2229566.1 7262872.2 2162186.3 9199596 5341533.1 8810935.1 5896226.2 4586627.2 10197092.2 8718906.2 10522194.8 4597723.5 9341441.9 3029656.5 8858550.3 4842960.1 5589076.4 7104184.9 3176040.3 3511041 8468862.5 10735335.7 2628614.1 2922191.6 1986653.4 1957168.1 1882395.8 2660719.7 2560938 9000506.5 3924631.7 9680173.6 1257884.8 3590631.5 6129856.3 4620012.3 4942579 7760339.9 7157362.3 2440558.2 1807033.6 6847644.8 9780462.7 2437462 4747379.2 7644442.4 5576834.4 853617.1 5926098.4 7989247.1 2349245 2445621.8 7606477.8 1694545.6 4932634 4090647.5 3235676.3 4182635.2 4277293.1 4477197.4 7469319.4 9124623 6245585.5 7934079.6 8819115.9 3722296.7 1279846.7 7246639 5680690.9 13564589 7856368.7 6076460.3 2793239.1 4669950.7 4500817.9 2185047.6 1461697.7 3117591.6 3040902.7 3675887 5273548.6 4693351 3479692.1 7702276.6 3447807.3 6969610 3099355.3 5320103.9 4662175.3 4227443.3 4633175.4 1270460.2 6749455.8 8379629.3 9066562.5 2696358.4 4858962 9230198.7 4978324.4 3118808.9 1828456.4 4966982.7 9891123 6955563.6 1036358.8 6701793 8892368.6 5905414.9 8113599.3 4873590.1 5079026.9 0 5909958.4 4817640 15369801.8 3411550.9 2751909.9 6296976.9 5364538.6 9509115.2 2923068.6 2575029.5 2445186.8 2797552.1 411.1847_39.2 C11238 GF 109203X;Bisindolylmaleimide I M-H Unique NA 411.1847 39.2 3 411.1848_91.8 311542.3 61054.1 55675.8 82154.3 117799.6 103846.2 122250.5 86807.2 341791.4 91592.7 186073.4 198660 115048.5 230854 182800.1 106931 145305.2 149093.3 182584.2 65725.3 74481.9 198227.2 104764.1 177657.1 59916.4 58091.3 80558.3 118671.9 171288.6 169333.8 171221.5 78975.6 131671.4 70767 490940.1 107095.7 171854.3 69801.9 599236.5 197584.6 298241 219517.9 134479.3 98371.2 133278.5 147867.1 117558 538146.2 78277.9 77722.3 98438.8 72868.5 75661.9 69196.2 142850.2 53658.6 265023.4 284483.9 116895.5 124691.5 161210.7 297468.2 101203.3 195687.3 209064 143592.4 344937.7 96133.1 45724.3 56384.3 241046.2 463387.2 282946.7 5498.2 128190.5 102559.6 413789.8 307277.2 108682.1 98479.6 287352 94174.9 161154.8 15538.6 106579.1 347484 134450.8 133129.1 153440.6 120524.6 224173.6 284483.9 104843.1 126195.2 34900.1 165334.4 49416.4 36840.9 83650.6 49536.9 101147.7 69894.4 94930.3 121729.7 151995 110958.7 96391.6 77633.3 124781.8 169989.9 73002.5 172908.9 118623.2 134294 264517.7 79087 174110.4 179570.2 110719.8 102230.8 112866.2 198494.2 158787.6 66517.8 79686.4 86592.7 229498.3 115477.3 178666.8 170181.9 171546.5 493035.3 599201.2 230115.8 143079.1 426195.1 94987.2 36519.6 110615 169515.7 167288 68958.9 111918.2 506139.9 237142.3 131275.1 117391.9 77890.3 71703.1 53936.2 57884.4 110176.1 90496.9 118243.6 198650.5 78809.6 126297.6 151175.2 119654.6 93473 166628.3 206762 66313.4 69711 328418.8 403190.3 102616.8 167714.4 137818.7 96846.5 90683 101317.1 169312 61605 69767.2 463963.6 116399.8 91441.8 142079.8 489253.7 128985.5 204618.3 170262.7 418697.1 224712.7 107307 141485.3 106935.6 108706.6 101606.6 170581.1 103393.5 204431.9 200915.3 127278.2 522442.2 50729.8 76707.3 58790.6 90579.7 108557.8 96776.9 103410.8 267502 339623.2 181853.2 161399.8 121949.5 269683.1 132462.3 135754.9 126438.9 280045.3 161007.6 0 179178.4 301589.3 100080.1 109615.4 335696.7 185050.2 137093.5 56858.1 0 253930 368579.4 175151.2 25287.3 82610.4 123576.4 62257.2 205554.5 51204 81917.1 0 135852.9 258465.6 562171.1 129919.2 110226.3 144703 222012.4 167650.6 0 102215.7 107981.6 44485.5 411.1848_91.8 C11238 GF 109203X;Bisindolylmaleimide I M-H Unique NA 411.1848 91.8 3 411.1959_181.4 0 845145.4 944015.9 856699.4 0 0 0 0 0 0 3915695.5 0 0 0 0 0 0 0 736666.3 0 0 0 0 947897.4 0 1010447.2 928724.4 418329.6 0 4018255.5 0 0 1704958.4 0 0 1607223.9 1112184.5 0 0 0 0 0 0 0 0 0 0 0 1064386.5 1167372.2 1371161.1 1409833.8 1222335.9 1655306.1 0 0 0 0 0 0 0 822507.5 0 0 0 0 0 0 0 0 1209094.5 0 0 0 1903502.3 1281097.5 0 0 0 0 279599 0 0 0 0 0 0 0 0 0 0 279460.7 0 0 0 0 0 1781406 1110241.3 1899370.2 1434181.6 1243711.4 1236416.5 0 0 0 0 0 0 0 0 0 0 0 3818442.1 0 720816.5 1461093.6 0 0 0 1644500.1 0 1505672.7 0 0 0 0 886475.6 0 0 246246.6 0 0 0 176479.2 0 0 0 0 0 0 0 0 0 0 1294973.2 1176056.2 1225585.8 1617510.8 570138.1 581523 0 1079599.8 0 0 0 0 0 0 0 0 645232.6 0 3610264.6 0 0 0 1559936.6 0 0 0 0 1146235.3 1043264.3 1399197.7 1094426.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1484156.1 1606934.3 944196.1 1008520.1 820073.1 1035861.8 0 0 0 0 0 0 0 893113.2 0 0 0 0 0 0 0 0 0 0 0 0 1571680.7 1183447.5 0 0 3037671.5 0 0 0 0 0 0 0 0 0 0 0 2210159.7 0 0 0 0 739778.6 789626.4 1208061.5 0 411.1959_181.4 C07204;C10762;C13707;C15310 Vincristine;22-Oxovincaleukoblastine;Cinegalline;RU-0211;Lubiprostone;6alpha-Fluoro-17-hydroxypregn-4-ene-320-dione acetate M-2H;M-H2O-H;M+Na-2H;M+Na-2H Multiple InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N;NA;InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N;NA 411.1959 181.4 4;4;4;4 411.202_77 957933 725329.9 0 0 4323524.8 3901059 2789889 2248247.9 1387279.4 1581839.9 6801001.6 1672096.9 5213233.2 2519412.5 2795429.3 194208.4 1700478.6 5921226.3 4493653 1481945 1067751.2 3650741.4 2350254.6 4814951.8 1417961.2 0 0 4379283.8 3256370.6 9617422.8 1803880.1 2333997.9 1547854.3 994095.4 5557437 856227.4 4631061.7 1532589.5 2200412.5 7581612.1 1509630.6 1646353.2 1983843.1 1419136.8 1789649.9 5007654.4 347303.8 1568278.9 0 0 856225.4 538808.6 0 3132064.9 6004665.5 9348479.7 3695291.1 3476650.6 2801192.6 2282129 2952149.6 6176601.6 9341928.9 6682102.5 3698608.9 1785678.1 3520195.4 757269.4 2497852.8 1416101.5 5089421.5 1494009.6 0 0 24476.4 0 959344.5 80789.5 2202655.8 2583297.9 1867957.5 2923020.4 639369.3 2021642.7 2137720 3349721.3 1480358.7 470103.4 2306927.3 1077319.3 3402316.1 2088905.4 1629639 0 2189338.8 2871821.6 2374948.7 785407.1 2537776.2 391226 777989.8 0 1647847.9 1725057.8 0 0 4859131.2 1560554.3 1812728.6 2907311.8 4114631.2 5293454.6 4576047.6 2767947.4 770514.1 1971548.9 3036008.9 4065412.9 2073284.9 1911487.2 4184037.9 4558034.3 3466242.2 247663.2 1433947.6 494311.1 4887648.1 2615339.5 0 2685065.2 1127881.4 4801497.5 1477173.1 6075716.5 606409.4 4678431.6 4711023.2 0 2527043.3 2246644.6 3569547.2 2623428.2 4116066.8 359478.3 3846605.4 740478.6 1882344.8 0 396392.8 137460 0 0 6106734 1554862.4 3460892.7 2774428.4 512899 4924269.7 3098388 3237022.2 857867 758324.2 2370206.8 1597720.4 3942372.9 10632909 600783.9 2766449.4 66275.1 759908.2 1325000.6 858899.3 1230646.6 0 241214.8 2509481.9 2624309.3 3797692.1 1606842.8 1173026.2 0 5405016.9 3291613.7 1864118.6 2781495.2 3006514.3 4578047.9 1466684.2 1433874.3 3019169.7 501235.1 2815789.3 9501158.9 3089912.5 2742030.4 1529196.4 3462036.1 2549443.2 1704471.3 1608632.9 1640479.9 1525333.4 2233274.9 1937079.8 1990561.8 2410022.2 2033835.3 1804785.2 2030005.4 13977972.1 1905701.5 1944872.1 2711237.1 1534653.8 1907630.2 2103884 2075063.8 1606997.4 2168841.1 1928161.3 1809203.4 1980480.6 1416709.8 1699164.6 1737807.5 2265855.4 1437653.4 2046853.4 1953772.9 1432429.9 1558462.4 1385782.9 2327552.9 1881070.7 0 1908348.6 2529330.6 2316247.8 16638772.7 1720156.2 1625869.8 1611837.1 1787084.4 1363635.3 1278809.1 1667743.6 1702168.3 411.202_77 C07499;C12590;C17450;C17451 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide;Rehmaionoside A;Rehmaionoside B 2M-H;2M-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 411.202 77 4;4;4;4 411.2153_185.1 0 3433257.2 3049803.8 3030899.1 0 0 0 0 0 0 1811818.8 0 420706.8 0 407388.9 412292.5 0 0 1165743.9 490629.8 0 0 0 1804822.7 0 3205655 3187316.6 753731.4 0 2186533.8 0 403861.9 1245928.1 0 0 1216601.8 1479734.2 0 0 0 0 0 0 1030930.1 1164026.8 0 0 0 3105555.4 2989722.2 4189140.3 3424654.7 2787077.3 2700764.6 0 0 0 0 41801.5 0 0 1006490.7 0 0 0 0 0 0 12215.8 0 765441.7 0 0 0 2860386.9 2901423.6 0 0 0 0 918441.7 0 0 0 0 0 0 0 0 0 0 977485.8 0 1454234 0 0 0 2600626.1 2486491.3 3546145 3704035.1 2696458.5 2545924.2 0 0 0 0 0 0 0 0 0 0 0 899192.2 0 1578107.2 1672437.6 0 0 0 1887578.8 0 2755954.3 0 0 0 0 398580.8 0 0 241244.6 0 0 0 546694.8 0 0 0 0 0 0 0 0 0 0 2726740.1 2593368.6 3043623.6 3732666.6 2582620 2564707.7 440122.2 1526201.8 0 0 0 0 0 0 0 0 783779.9 0 2056610.3 0 0 0 971959.8 0 0 0 0 2701395.8 2578460.4 1187638 793718.6 0 0 0 446761.2 0 0 0 364394 0 0 0 0 0 0 0 0 455822.2 0 0 3349762.3 3197560.8 3458711.6 3277559.9 2370282.5 2218336.6 0 0 0 0 0 0 0 260180.8 0 0 0 0 0 0 0 0 0 0 0 0 2321209.4 2253468 0 0 1228999.2 0 0 0 0 0 0 0 0 0 0 0 618051 0 0 0 0 2194897.7 2241649.7 3410084.4 0 411.2153_185.1 C14924 3beta21-Dihydroxy-pregna-579(11)-trien-20-one diacetate M-H Unique NA 411.2153 185.1 3 411.225_179.1 252940.6 578170.8 405939.7 343524.9 380003.4 414152.4 379022 395720.3 326190.8 382963.3 549508.4 437552.3 369768.7 376190.1 329756.7 431549.4 447644 411821 447791.5 451714.9 414496.2 355027.9 391272.4 459881.5 434306.2 233300.7 1418423 368338.7 465062.7 389330.2 422822.9 606135.3 548791.1 923023 1437215.3 671293.2 982413.9 504874.7 391854.1 751052.4 710144.7 660305.4 569142.2 940531.6 956949.8 1432116.1 987112.9 669607.4 437388.6 404659.7 1299556.5 994441 126904.6 99832.3 349895.3 344393.4 1486270.2 401923.5 440116.8 503393 570896.6 1053880 351126.5 458553.8 680535.9 534113.7 515013.6 532130.4 545801.4 579254.9 453456.4 368359.9 457071.5 572194.4 269683.7 311215.1 338355.8 416935.2 1298343.3 503325 503467.5 471643.5 678336.1 597228.2 670619.5 542778 363896.7 582273 819441.8 466431.3 763176.2 515947.1 607705.7 493524.3 600073.6 860424.9 1115137.4 1489200.2 172107.2 696678 1189781.8 267525.5 263442.8 406810.9 488951.8 384189 1298215.4 510146.5 667296.5 1550932.5 680605.7 463606.9 517109.5 720446.1 1306130.5 527343.9 660702.5 660736.9 496143 508803.7 843591.1 1285517.1 561231.9 379688.5 553014.1 1207803.4 580744.5 518662.2 389549 393782.4 606585.5 514622 534877.3 340975 359127.5 286536.3 316203.2 0 403044.5 409755.8 577518.8 391992.5 514089.3 753584 535480.3 769154.3 145777.5 133126.5 661029.9 997657.2 223550.8 183928.1 363432.4 373730.4 1137028.4 433128.6 760500.9 540756.4 363951.5 935706.4 395898.7 453679.9 834808.5 403624.3 808777.2 1006363.4 681908.1 388562.7 366479.2 507524.7 577838.8 800290.6 393593 1089259.7 142164.5 415086.6 573913.5 225214.3 649548.4 773329.4 701161.6 1574898.5 747057.7 439045.2 1297119.5 409686.5 512331.6 512838.1 373928.4 505418.1 365749.2 364733.1 476845.1 359335.3 490837.6 403114.8 289481.5 298372.9 1156230.3 658846.1 324215.5 313863.9 482431.1 509994.1 287768.9 387502.6 471589 595196.6 722212.2 470710.9 549018.5 457816.5 630373 896948.3 401569 1520393.5 509517.6 433001.4 623862.2 482205.5 473125.6 555640.8 212536.1 177980.3 612109.5 1259510.9 1354630.1 864928.1 359507.5 402681.3 380654.7 483962.5 402032.6 863948.1 0 470827.4 387203.3 676202.7 346602.5 434152.5 727350.3 493410.9 685778.4 259512.7 232922.2 1298538.9 1340613.8 411.225_179.1 C10341 Lasiocarpine;7-Angelyl-9-lasiocarpylheliotridine M_[-0] Unique NA 411.225 179.1 2 411.2389_66.6 1524285.5 859626.2 1063333.2 1107785.2 2695040.9 2654758.1 2226849.5 2806781.2 5544321.5 3972918.2 1798054.6 2709933.5 2674895 993275.9 1210907 2749373.3 2758215.5 4597531.1 4875564.2 2379100.3 2791021.1 4160270.8 1998401.7 4256255.8 2845118.2 1198114.7 1220444.4 3409304.4 3987371 1918448.2 3821528.1 2123930.3 4870632.3 1914153.6 1555554.5 3467533.7 3943116.1 2567695.7 4096230.4 5598668.4 4267478.4 3807609.6 1467479.1 2360692.8 7109948.2 3246707 3568623.7 4650471.7 1077557.8 1087841.9 1347051.2 1236878.2 1503237 1479996.3 3671870.5 1203328.5 3966166.9 4301509.5 1972469.2 3231691.2 2093255.4 2997177 1015975.9 3950059.8 1906660.9 4955575.3 3574738.3 3419736.5 2148177.9 4158875.8 2105454.1 2370295.2 2511780.1 2826918.8 1535861 1642770.3 2625343.6 2364411.2 2905515.9 2453616.1 3675310.1 2466859.1 7918024 972555.9 2920638.9 3590872.3 2718992.1 8278839.2 2653531.9 3638870.6 2667765 3742089.4 2088917 3852287.1 862503.7 3430029.6 3308717.6 1615170.9 1482752.6 1617370.6 841607.2 773046.5 713926.2 2928836.8 3403786.1 4736807.2 2351379.3 2383697.6 3872914.9 4372197.8 3572017.9 2624042.4 3450744.2 2561376.2 5958888.1 1473513.1 5228947.4 2263006.1 5939011.6 1962056.1 5341024.8 2399660.9 5322991.3 841928.7 3562724.4 1353096.3 3757513.1 3795487.9 4430184.8 4264557.1 1830617.5 4159545.6 3214380.9 3697432.1 1592672.7 3529873.2 2574057.1 3521268.7 2976629.7 3597336.6 2260094.5 1654028.9 3670721.5 3278185.7 3117423.4 669793.2 860543.4 1061824.3 391522.1 1595226.2 1414833.7 1446716 4720986.2 3564606 3584801.7 1047424.7 2380560.3 3954331 3681525.9 2646921.9 4301184.7 3802281 1879339 1593587.5 5427404.4 4222878 2054309 1444211.4 3169158.5 2739374 993568.1 3257826.1 3640129.9 1351341.9 1377477.5 4640149.9 1641505.5 2914012.7 2260919.7 1607307.9 2773849.5 2801977.2 1295449.1 4002161.5 5148996.1 2615350.7 5347157.2 4079379.8 1651550.6 1175061.1 3438767.5 1745816.9 7568289.7 4741072.3 4317280.6 1456223.4 1862371.8 1829709.7 1559888.2 1165440.7 1136090.1 1181378.6 3838391.6 1260473.7 3482968.6 3962158.5 5072615.5 1721574 4906645.4 2386220.3 5820297.4 5274450.1 3022384.6 2003459 2530692.1 1714025.9 4128272.1 5495544.1 1536926.9 4056158.5 3744167.4 2764605.8 1116530 1127469.4 1141392.3 3433004.6 5357478.7 2257152 2798144.3 3206518.6 4320418.9 3596151.1 2335790.7 2131150.1 0 1818487.4 2337779.6 6459449.4 3626666.1 2099547.7 2172657.6 2990558.4 3971322 1161288.6 1216512.8 1444208.4 1445198.6 411.2389_66.6 C09103 Grayanotoxin I;Rhodotoxine M-H Unique NA 411.2389 66.6 2 411.241_177.1 509808.2 1009507.6 565082.6 566052.9 622112.6 557164.2 525360.3 304065.3 172832.6 324672.9 1217760.2 519421.5 213587.7 676684.6 570745.9 171652.1 197827 560275.9 311871.1 383589.5 335502.7 335536.8 196370.5 361946.1 416162.3 485980.8 552571.8 298402 487230.2 994983.4 312945 208753.5 366417.6 265642.8 380975.7 640356.8 247467.2 277357.2 379021.1 236523.3 376691.6 601714.8 485422.7 397328.1 392196.8 660527.3 260452.7 552841.3 543619.7 520360.9 735668.8 621776.1 649965.2 657969.7 520003.5 324862.4 478517.9 534723.9 440165.3 126997.3 325641.8 625702 505621.6 905668.1 372777.6 392113.1 950788.4 215750.4 492417 457880.7 509087.2 279348.3 85104 538945.6 742984.6 601055.2 732254.6 243870.6 495285.3 336488.4 426925 357105.9 602914.4 231244 399491.9 61306.8 329764.7 296985 331232.1 380282.8 353895.8 460450.4 220381.9 439465 100189.9 255283.7 729143.8 724404.4 544281.1 818286.9 926485.3 588874.5 469504.5 273825.4 435730 338426.1 706614.1 248645.7 124170.5 412527.4 334876.3 394915.3 200038.8 0 570452.1 441749 673404.3 559956.3 633235.9 212379.8 409132.3 482433.1 327900.9 758012.9 815185.2 744650.8 334776 577677.6 279043.3 247734.2 442166.8 593189.6 634531.4 404562.4 638268 938266.4 504387.7 132161.9 291631.6 181723 333170.2 245317.1 447536.2 482246.6 509381.8 407195.7 517668.3 475342 694285.3 667168.8 558546.7 517271.2 335150.5 396731.6 186505.7 303054.3 399746.9 446377.5 214866.3 243738.2 154883.5 302705.3 643086.7 482395.2 424320.6 682619.7 241609.7 183776.2 320745.6 472546.9 396863.5 393350.3 547264.1 508458.9 589352.5 434771.1 732269.5 371433.9 269424.4 605459.9 606459.7 528531.7 402278.3 358871.3 471477.6 248955.1 310976.4 637606.4 286778.9 196925.7 313583.4 739100.9 322000.4 389205.1 297710.9 418026.7 1167149.2 1056824.2 821338.2 1007200 546189.6 462355.4 188831.9 646007.1 485658.3 161394.7 699099.5 314616.4 739554.9 154699.6 491216 195571.3 260852.5 474523.5 280795.9 303579.9 942311.9 471537.4 337050.8 437622.6 246349.6 562001.3 485877.1 544266.7 420522.3 466110.4 543168.9 206914.4 588778.9 542649.5 221636.6 364964 361094.5 588098.6 0 437581.4 137357.6 396819 400936.3 295055.8 388024.3 343089.2 391480.1 626874.1 625049.5 985897.2 412117.5 411.241_177.1 C20764 Phytyl phosphate M+Cl Unique NA 411.241 177.1 4 411.2738_219 7015411.5 0 1579617.4 1515135.1 0 984131 1287831 3162422.2 1040895.3 181288.9 426887.9 1093195.1 461541.1 1594141.8 1688264.7 290255.7 0 562833.9 610235.4 3855515.6 1129127.3 1096622.5 1121119.5 1185620 895799.4 1959851.4 1621081.4 542605 1443320.7 164087.7 166912.4 3343590.6 3201641.6 1996141.1 4686545.1 3042831.3 1094831.6 997189.5 878089 1051285.2 2176309.2 908062.7 1828451.9 2594268 0 1780236.5 600954.6 802127.4 1448271.2 1635277 0 0 1582442.2 1126294.2 2100675.4 0 0 0 2346279.8 2044324.9 889625.1 3337897.8 0 850524.4 407460.4 2217859.8 1523941.7 429301.6 2081462 1851058 2958914.1 1944623.4 2371027.2 0 1371717 1275831.5 2232220.9 1357754.9 3977785.4 2461944.5 2116963 2644417.1 1013761.5 1024773.2 234438.6 526644.1 0 610227 3153784.9 540583.4 3769265 1057967.2 921510.3 707341.9 1492097.8 3727407.6 4738823.2 1143425.2 650235.1 0 642725.7 1313346.5 1264296.3 899004.7 2019463.3 1633236.8 927324 1396353.6 1354971.6 1745014.6 1721120.4 981790.5 1264440.2 1015201 702144.1 870022.1 2512317.3 1220853.4 1709127.7 793019.2 1074100.1 1500098.2 1180390.1 1112053.6 982468.4 9616856.9 1681489.2 1008168.6 864789.2 1198701.5 1577290.4 884391.2 921693.6 990573.5 1344987.2 1286289.8 986263.3 0 788519.1 1848940.3 775427.5 1061655.4 937298.9 735939.8 783491.2 7222998.6 1047356.5 1141956.3 588996.1 0 611862.4 1187020.6 4175806.6 1339134.6 3108620 465435.2 0 195951.5 160539.7 2505324.7 0 315757 1897031.8 1888807.9 949644.1 2439594.1 1682934.5 2433599.8 6011457.9 0 1619318.9 431272.6 683072 957118.4 1465609.2 249290.8 2246660.9 2348695.4 1743588.4 866120.9 1027258 0 2005177.6 0 3487363.7 318955 1961074.4 486910.6 445433.8 418777.6 78887.9 27021.5 5185480.9 2518437.5 924629.8 704388.2 1982034.5 2558724.7 0 0 1174023.7 1517861.3 292612.7 362818 840806.4 1234867.2 1894544.6 604048.4 33697.8 321225.8 1137442.2 2996621.4 1906140.4 1045283.7 4285833.8 550227.3 0 0 1140018.9 885621.8 2472326.3 1014817.3 1425361.8 845070.8 0 4502623.4 1138912.1 3269475 403312.4 4330986.7 525756.1 2585540.5 668593.2 114582.1 0 824805.6 949198.4 4240102.4 0 1190941.5 562696.4 1779970.6 368756.7 554421.2 639555.3 0 3917758.4 411.2738_219 C07485;C11005;C16561 Oxotremorine;Isoproturon;Monoethylglycinexylidide 2M-H;2M-H;2M-H Multiple NA;NA;InChIKey=WRMRXPASUROZGT-UHFFFAOYSA-N 411.2738 219 4;4;4 411.2848_160.1 72581.2 0 42822.3 53155.6 169411.1 3457.1 118623.2 232822.2 19946.8 73765.9 33637.1 93933.8 35712.3 28059.2 0 3216.7 0 231061.4 35718.6 0 21357.8 29293.3 73574.8 10272.6 57848.9 47273.2 62121 58860 0 48643.1 0 236273.4 17750.9 0 149994.6 0 20278.4 0 12429.5 67684.6 20779.6 39772.1 0 0 184146.1 0 0 20267.7 57416.3 50722.4 17980.8 0 45058.8 46028.4 0 20053.3 128729.5 107086.5 0 52504.9 27850.3 112907.3 0 23294.5 24542 0 0 0 0 0 64473 36950 0 0 0 51957.3 61918.7 0 0 0 0 0 0 0 0 0 0 0 33199 0 0 0 0 0 0 0 321656.5 39999.2 46321.2 0 0 38807.6 32969.2 0 0 49829.5 24968.1 25074.8 0 0 0 0 0 0 0 0 62119.8 0 0 0 0 0 0 54730.2 0 0 0 0 0 44031.4 0 95404.1 249852.3 0 0 0 0 0 0 0 0 0 0 0 0 0 25129 35405.1 0 0 0 33048.3 73763.4 0 0 0 0 0 0 0 0 0 0 0 0 35151.8 0 247097.9 0 0 0 38638.3 0 0 0 113637.3 0 0 0 20739.6 0 0 0 0 0 0 0 28358.6 0 28315.1 0 0 111473.3 0 50626.4 13871.3 57562.4 0 0 0 0 0 0 0 0 93266.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55679.1 0 35931.8 0 0 0 0 0 0 0 0 0 74375.4 0 0 0 0 0 0 0 0 0 62889.3 0 0 0 52189.2 411.2848_160.1 - - - - - 411.2848 160.1 4 411.2904_226.1 0 1442268.2 1514982.4 1077588.6 493610.7 235674.8 290560.1 1113223.3 523588.1 0 2100330.5 1076989 338149.3 233551.1 0 438607.9 562767 0 1345589.8 0 0 0 173411.4 621760.2 0 1430227.8 1222619 1017708.1 0 576296.8 352717 0 1604312.2 0 248269.8 1099488 679703.7 1296266 124225.7 309716.8 139495.2 82953.2 0 0 2263986.6 242639.3 466392.4 0 1034931.9 1688200.2 1654150.2 1200370.5 938151 913899.4 0 0 0 0 0 0 38352.2 609199.1 439783.7 80557.7 0 0 0 0 1302988.8 0 1181378.1 0 1336810.2 0 1108205.9 881124.7 0 0 0 0 343746.1 0 0 0 0 3017931.5 0 0 605073.3 0 0 326716.4 0 696452.3 0 0 0 704514.9 689011.5 1018394.3 1316542 1350715.7 1065240.1 0 0 0 1210130.6 0 0 0 0 0 256886.3 0 512772.5 0 488902.5 537621 0 0 0 1093628.7 0 931358 0 0 0 0 386336.7 0 0 471517.6 0 0 0 1940087.2 186054.1 0 0 0 0 0 640747.6 0 0 0 1154452.6 1081887.4 1205643.4 881126.4 578200.9 837741.3 0 385725.9 0 1534484.5 0 0 0 0 0 0 224287.8 0 685735.7 0 0 1665671.2 913478.8 0 0 0 0 780234.3 576126.6 606988.5 718773.4 0 0 0 281203.5 0 0 0 397799 0 0 0 0 0 0 0 0 2986104.4 0 0 738428.1 696152.1 746866 821816.4 593923.6 920462.3 0 0 0 2890158.5 0 0 0 413963.6 0 0 0 575741.7 0 0 0 0 0 0 0 0 666898.6 648299 0 0 494115.2 0 0 0 0 0 0 0 0 0 0 0 940548.4 0 0 0 0 591536.1 585466.2 723686.5 0 411.2904_226.1 C08156 Testosterone cypionate M-H Unique NA 411.2904 226.1 3 411.3118_178.9 0 0 583703.5 0 194909.7 833438 469338.2 312274.4 177999 193074.7 1116052.2 200586.2 152435.1 379543.1 202637.4 150102.7 0 0 427337.3 0 152724.4 265269.7 303084.2 183159.3 165771.1 0 190069.7 271095.9 0 210385.6 217628.6 213696.4 1572882.2 192943.1 205306.9 179631 0 1133628.3 293354.5 179263.7 165296.3 157654.3 225183 0 316099.3 604226.7 0 240632.9 0 0 224012.5 0 0 0 0 320790.7 0 619488.6 0 398857.7 0 164686.2 142440 294195.7 0 55719.9 0 224197.8 745130.9 0 7553.8 1281500.4 530373.6 22183.2 220890.2 0 0 95698.1 0 791545.6 0 731300.8 0 213589.6 246593.2 136185.3 389162.1 457333.4 203420.1 292198 142416.4 813387.5 115618.2 0 292293.6 0 552490.3 0 0 0 0 0 0 0 0 338990.3 210119.3 1004651.8 1078627.4 0 200540.9 0 147543 0 663796.8 0 91172.7 36597.4 0 290885.7 0 57797.4 0 0 0 0 0 30030.8 0 0 0 0 164247.4 0 0 0 274605.9 143283.6 619553.7 0 706435.6 0 408722.9 85370.2 309673.1 0 291680.5 395739.6 0 0 243693.8 481960.2 719810.8 0 265409.2 377333 236882.2 85254.6 59274.6 246812.6 0 328977.4 0 0 0 104930 347886.2 0 895784.2 170995.4 0 0 0 0 0 0 312597.9 648778.5 0 59531.7 1008720.3 260982.1 0 0 35626 109143.6 0 655366 0 0 59850.5 0 694505.3 228980.6 261164.2 1106571 0 0 0 0 0 319527.9 856391.2 674377.5 495063.3 381900.6 140102.2 0 35482 0 270684.6 0 54874.2 271537.9 1094292.5 0 110684.1 0 0 509051.8 185164.8 614133.9 20971 0 568841.2 0 0 0 0 0 0 0 560936.5 0 0 0 0 0 0 0 0 394307.2 0 0 0 0 0 411.3118_178.9 - - - - - 411.3118 178.9 4 411.3226_184.4 70878.3 0 240281.9 0 253191.8 46171.2 0 889410.9 440578 0 0 101859 0 62193.1 108294.7 14194.7 23536.6 0 162748.6 0 167797.2 118307.1 171540.8 5549.9 273607.4 0 56956.8 127104.2 72203.4 0 0 259472.1 0 163042 111199.1 0 0 168940.8 118059.8 88042.1 288053.8 168403.5 294704.3 0 84755.7 98636.4 493308.5 164052.9 0 0 237067.2 0 220363.6 0 92399.5 61286 120923.4 152221.8 0 61917.5 148955.8 341962.5 266446.4 92568.1 148461.7 0 249511.2 204974.8 136792.4 0 86533.3 310023.3 68058.4 71538.3 0 515976 0 120934.7 0 0 968342.3 0 125155 40819.6 0 142632.8 0 227294 66251 168225.2 224391.6 52805.3 61920.6 111819 0 95905.2 194070.5 0 0 0 0 392928.2 0 13366.3 0 0 38890.5 213704.4 175286.4 0 197399.5 0 494657.1 0 0 116012.9 13741.4 0 126805.3 96553.1 102514.2 0 0 0 151731.3 0 0 421029.1 0 0 103993.8 0 277348 0 0 0 2339.2 0 158269.7 272027.4 0 142806.4 103687 320343 0 104732.8 295038.1 10986.1 0 0 552822.8 0 10414 19872 0 0 0 0 0 223086.9 149564.5 153259 0 0 492221.4 173013.6 0 0 33312.5 0 0 58235.3 103912.9 369982.1 0 0 0 180454.4 0 141449.8 0 97235.3 0 0 0 254995.1 0 12957 0 0 109450.2 0 0 456670.1 91343.5 73984 0 0 0 0 0 149833.5 0 0 123339.2 109514.2 57461.9 0 76544.4 0 868499.1 180862.9 261275.8 209687.6 0 0 73925.7 182270.1 0 0 0 0 64887.9 0 0 204278 0 0 0 388388.5 85976.3 0 117352.1 0 0 50572.2 149877.3 238059.8 0 63105.8 142256.7 0 0 0 0 0 0 411.3226_184.4 C04746;C14157;C14159;C14160;C16253 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate;Stylisterol A;Stylisterol C;Hatomasterol;(22R23R)-2223-Dihydroxy-campest-4-en-3-one M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 411.3226 184.4 4;4;4;4;4 411.4037_223.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189694.5 0 0 0 0 0 0 0 0 0 0 152071 164825.7 0 0 0 0 0 0 0 0 246590.4 252232.5 0 0 0 0 0 0 0 0 0 0 0 347227.8 0 0 0 0 0 0 0 0 0 300977.8 434144.7 212360.5 39176.9 149853.7 121850.3 0 601209.1 0 202934.9 135648.4 2838500 189207.7 0 540085 592437.1 89214 0 683626.6 156877.4 201296.5 228320.3 288767.4 0 174701.6 1497832.4 204732.9 273058.4 511556.7 250971.5 196968.4 154053.8 168491.9 0 151460 349485.1 214430.4 150685.9 109134.1 254058.6 0 297555.9 352597.8 88632.5 283026.5 0 0 235444.2 349464.7 231633.6 295545 138452.1 0 34131.6 24034 0 0 737222.3 0 300217.9 146353.2 83773.1 653953.2 0 53094.7 129683.1 472529.6 715796.6 856721.1 337571.5 546611.2 17889.2 61245.4 224591.3 291902.3 1156432.4 810741.7 172915.2 0 595036.2 0 783820.5 402993.3 274469.1 0 218291.6 592003.9 974003.6 426116.1 39293.3 0 0 827343.4 0 164310.5 663838.3 898734.5 1178461.6 0 364126.6 449696.8 0 0 0 0 395690.4 254745.7 0 97380.2 298661.4 0 776049.5 205067.1 283822 356818.8 1104001.4 0 176004.1 41773.7 496028.1 28163.4 174731.3 447569.8 418767.9 301905.8 0 197858.2 357091.3 271609.9 823101.4 0 537722.8 805950.1 495874.1 314631.4 135612.2 495550 0 254759.3 0 100069.8 262456.7 434746.4 0 628067.1 0 0 0 0 2532599.9 411.4037_223.1 C19668 Gorgostane M-H Unique NA 411.4037 223.1 3 411.465_19.2 57143 544331.1 91769.2 640653.2 264057.8 96279.2 558780.5 75546.8 87258.9 833520.9 135401.5 114447.9 295576.8 111608.1 425372.2 81189.6 274475 467644.9 90677.2 658777.5 130230.5 75400.2 641770.8 87551.1 116010.4 177168.9 391502.6 583762.1 38176.1 591010.4 100195.7 61979.2 114394.7 448941.8 116451.5 643442 556079.2 86731.2 130965.1 99349.8 86837.6 88241.6 1079865.8 181896.2 680686.8 45686.1 73190.9 293020.2 97628.3 242098.5 1021446.6 0 0 0 655297 293317.8 357143.7 108829 68307.4 396475.6 286708.3 0 920420 424113.5 69260.2 30720.5 53121.1 60216.6 250872.2 277374.4 601644.6 94361.9 46780.8 404223.2 0 0 206411.9 227088.4 67065.9 396032 220424.4 61133.1 72110.3 78837.8 88560.3 305683.4 474014.2 474575.4 80054.3 339904.1 1276952.6 642684.2 923163.8 201906.2 59583.8 319143 406481.6 28175.4 0 0 0 0 0 502375.8 0 360547.5 559472.8 682824.6 102360.1 654403.5 262036.1 84266.9 83984.6 489175.2 85436.6 115383.5 135849.1 923520.3 322519.3 98275.2 125861.4 642310 57392.5 0 106350.4 130150 0 87510.9 234468.2 72967.4 277550.7 93375.3 647203 102528.2 114321.8 929086.9 786416.6 0 107057.3 78407.8 104928.7 118592.7 103206.7 81210 755315.2 115393.2 0 0 0 69901.4 154440.9 358513 202760.3 875473.6 104052.5 676569.7 988884.1 149906.2 262033.1 200716.7 480492.3 184855.5 255895.5 171997.1 164114.9 98549.4 124364.6 154217.5 184821 789221 157523.9 176733.4 134094.2 0 206151.5 149948.4 708296.3 439440.2 114122.2 101742 140189.6 126799.4 152069.4 171429.8 497085.5 1188166.3 124114 142674 273682.9 296132.3 136023.9 165973.5 854588.8 129599.7 183280.9 103385.9 0 0 73190.6 0 0 0 226151.4 140136.5 119433.9 117471.9 181127.6 70030.8 549353.3 587968.8 119780.8 188219.8 148358.4 503325.6 0 141991.5 0 215886.5 206770.3 168284 153423.6 645002.1 0 0 171267.1 0 0 633757.4 875953 136404.7 339802.8 833916.3 155220.8 170259.5 0 157691 134750.5 84400.2 153167 142806.4 154673.3 143495.7 125828.7 117888.2 1088622.9 665544.5 173693.7 411.465_19.2 - - - - - 411.465 19.2 4 411.492_39.9 0 0 0 0 137908.3 0 0 0 974846.8 0 843820.5 81724.8 0 204606.1 541904.2 0 0 539499.8 0 0 0 443524.7 0 0 0 0 0 0 141023.1 520680.8 1028040 0 0 0 0 0 0 0 0 0 0 94325 633636.3 0 0 161699.6 1724627.4 0 0 0 0 0 0 0 167118.7 0 446403.1 128383 294566.3 0 105323.8 146507.9 0 957818.9 911529.8 126521.3 175791.4 0 191335.9 0 486428.4 292189.1 629062.4 0 0 0 428739.3 1400909.8 119627.9 0 599185.5 0 0 0 0 248399.4 0 0 531628 0 0 97269.6 0 0 0 1142582.4 0 0 0 0 0 0 0 287747 207668.7 143779.6 133756.7 0 88814.3 277360.3 0 900335.9 0 449972.8 1356178.6 0 0 227113.9 0 0 0 0 669399.8 0 0 0 0 205099.5 106397.7 213360.6 144498.2 0 0 168590.1 996725 0 0 0 0 96645.7 120827.9 0 0 589450.2 1321633.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93649.4 0 0 937980.3 257351.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99749.7 136222 0 180552.2 0 1271463.9 0 537016.3 0 0 0 0 0 0 0 465238.2 612114.2 0 0 0 173987.7 0 171010.2 0 0 330744.1 0 919257.8 365960.4 115239.1 0 0 0 294759.6 0 0 1517709.7 393943.1 346711.9 0 0 411207.2 123028.7 338966 0 0 0 305051.5 0 0 0 0 724300.5 163419.1 0 0 0 0 0 411.492_39.9 - - - - - 411.492 39.9 4 411.8523_142.8 0 199449.9 55087 0 0 0 0 0 35586.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120134.6 0 0 0 0 0 0 0 0 74133.3 0 0 0 0 126666.3 0 0 0 0 73486.4 0 32225.6 0 189320.6 113287.6 62444.9 0 0 0 0 0 0 0 0 0 0 30928.4 0 0 0 0 0 0 0 0 0 0 0 56290.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194686.4 0 0 0 0 82110.4 96990.3 233743.8 131718.8 113276.1 86768.3 0 0 0 0 0 113091.8 0 0 0 0 0 0 0 0 0 18420.6 0 0 0 0 93686.2 0 0 0 0 0 0 0 0 0 39659.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161811.5 142282.1 62951.7 78877.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22061.2 131157.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67106.8 102865.6 278976.8 205200.9 61738.9 86050.5 0 0 0 0 0 0 0 0 0 0 58056.9 0 0 23933.5 0 0 0 0 0 56869.8 138513.1 112882.5 0 0 0 0 0 0 0 86556.6 0 0 0 0 0 13696.7 0 0 0 0 0 177341.3 164543.5 260907.5 0 411.8523_142.8 - - - - - 411.8523 142.8 4 411.9789_19.7 55676.2 0 0 0 0 0 0 0 0 0 0 0 3291.6 12785.3 0 0 1980.9 0 0 0 0 0 0 0 0 0 0 0 0 3612 273081 0 0 5858.3 0 0 0 190755.9 0 0 0 0 14807.7 0 0 0 0 2588 0 0 0 0 0 0 0 0 0 0 0 0 0 16359 21399.1 0 0 0 0 0 0 0 14944.4 0 68295.5 0 0 0 0 0 0 0 28840.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9433.9 11869.2 0 0 0 0 7534.2 0 0 0 0 0 0 0 0 0 256811 0 0 0 0 0 0 9734.7 0 13283.4 6252.9 6858 0 0 0 0 10959.4 0 0 0 0 0 0 0 0 0 0 0 57213.9 0 0 14800.1 0 7700.9 0 0 0 0 10759.7 0 0 0 0 0 0 0 0 4781.5 0 0 0 0 0 0 0 9783.1 0 8905.6 0 8035.5 7491.1 5935.7 12564.5 0 0 0 0 335669.1 0 9798.1 0 0 0 0 0 0 0 0 0 30316.1 0 0 13717 0 0 0 0 0 0 0 0 0 27964.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48720 34637.3 30712.4 0 42937.2 0 0 0 0 0 0 0 411.9789_19.7 - - - - - 411.9789 19.7 4 411.983_22.7 2414205.2 27718734.4 28791617.6 5218034.5 969280.2 712319.6 628249.1 638355.2 623902.6 665946.9 645577.4 760402 668521.8 615468 1565910.5 610149.6 717460.9 652037.5 605680.6 622390.2 713061.8 611937.3 551129.5 676029.5 637209.2 28017119.9 20235275.9 878710.1 708457.4 797485.7 586976.7 654056 698099.3 1307697.8 522181.4 540259.5 611040 597184.2 582147.9 634447.5 573074.9 564031.7 531213.8 568206.2 563559.9 573083.5 606870.3 550337.2 8721622.6 24019013 19020623.5 26707910.8 29443046.5 16615340.3 744151.8 563596 905194.6 1178705.6 532150.8 474459.1 633641 509814.8 463369.7 467808.3 526405.7 498015.7 467816.7 1997136.5 704623.1 508165.3 474533.8 445611 483799.5 448822.4 21533511.9 18403101.3 858847.9 645261.1 535460.2 418642.8 609833.6 540114.3 437529 497144.3 481411.1 435461.1 549955.1 431462.6 441850.5 385370.1 467826.1 1304032.6 404819.2 419467.7 452074.8 393612.3 401578.1 25766152.4 2530955.8 17297346.7 21618226.8 15734944.7 9172318.3 1291783 943043.3 793028.8 907231.3 713282.6 825342.5 684196.6 858358.2 651919.7 668303.5 777675.1 830452.1 2756607.2 975280.7 922834.1 684895.8 609245.6 692313.3 1067890.4 718316 18328391 1320417.3 748484.8 896329.5 1928835.7 844756.4 685910.1 637876.1 759208 771083.1 730311.3 654338.4 1103573.4 720950.9 0 683412.9 1872125.8 842991.4 643527.4 698135.9 623124 750434.9 1065978.9 23800650.1 24427986.8 24149244.9 21407144.1 12963502.7 15426701.5 497056.8 323563.6 260232.9 1311036.1 327114.1 290343.9 359005.2 416256.6 1797791.6 453875.7 371722 478848.4 435332.5 436536.3 274887.2 384831.9 465363.7 403580.8 560336.9 397010.6 492392.3 28576034.7 21638648.8 527216.6 396777.2 384687.4 341601.3 380054.2 340234.4 348734.6 299749.7 330211.3 552941.9 351472.5 385192.6 282214.8 397755.8 437049.7 335895.5 456974.6 573604 400897.2 422509.9 364807.6 27010337.1 15688399.4 22137742.6 7891874.9 6877177.2 6638733.5 1495982.4 708992.2 671696.8 812296.9 746691 772086.4 790287 775826 663587.2 572358.4 699410.7 555155.1 781152.3 668232.2 564965.1 542598.2 734699.9 682469.9 663997.4 742754.8 27512753.8 14455832.2 666952 755979.4 745570.9 768189.8 650782.5 809145.7 788032.2 638595.9 627654.8 628953.1 0 671043.7 613708.2 611676.3 629850.6 715030.3 713336.6 648693.4 602251.5 29672458.6 25017204.2 26199231.8 627772.3 411.983_22.7 - - - - - 411.983 22.7 4 412.0363_36.3 0 6372301.8 5171899.6 5094572.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4797417.6 6356506.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3886486.9 4481173.4 5036051 7416337.8 7356082 7057475.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6338967.2 6138312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4253782.4 3804663.2 6626363.8 5330068.5 5258525 5163256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4962983.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7162922.1 7943710.5 8910960.3 6067084.1 5713381.3 2820458.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6459532.7 2982719.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5203255.8 4961738.9 7084198 7001684.7 5467773.9 4256977.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6872321.1 7298596.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4099956.2 3925379.7 4943844.3 0 412.0363_36.3 C08408 Glucoconringiin;2-Hydroxy-2-methylpropyl glucosinolate M+Na-2H Unique NA 412.0363 36.3 2 412.0456_38.4 0 3286191.2 5152330.2 3949056.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3688109.9 4792130.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2274187.1 2138293.7 4583719.5 5329694.5 5603765.1 5898956.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5560552.5 6032740.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3033602.8 3657528 4719799.6 4835423.3 3910143.9 4045497.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3827568.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4881637.1 4728825 6841052 3276472.8 5022164.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2984662.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3320781.2 3651121.3 4527122.7 4916942.7 4137553.8 4008950.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5816946.3 5240081.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441400.6 2563871.3 2819995.1 0 412.0456_38.4 - - - - - 412.0456 38.4 4 412.1587_157.1 0 0 0 0 56343.8 0 2838.4 81886.5 29726.7 26207.4 0 90897.2 0 0 0 0 0 0 207332.6 189221.2 0 0 0 478272.2 0 0 0 0 87443 0 0 0 0 0 0 104538.9 84042.1 0 0 109794.3 5589.6 0 0 77906 16173.8 0 0 0 0 0 0 0 0 0 41417.4 114739.4 0 0 0 0 0 406077.5 28208.8 44814.5 194419.6 0 0 0 45887.6 0 0 44197.5 0 0 0 0 0 0 0 0 0 0 54185 0 47536.5 596446.8 0 37053.7 0 0 26592.3 0 38636.8 33901.4 0 66552.4 67879 0 0 0 0 0 0 20654.1 0 0 30692.4 0 0 0 0 21730.1 0 0 76298.3 3079.8 0 0 0 0 71093 0 0 0 0 0 0 0 0 0 0 109109.8 0 0 0 53956 0 0 0 0 464083.2 0 103892.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56048.7 0 0 206376.1 0 0 86944.7 0 0 0 0 196771.2 0 0 0 128726.8 0 0 0 0 0 0 1014.1 0 0 0 0 212272.7 56331.1 0 0 0 31668.7 0 0 0 134430.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24346.9 0 27786.4 0 0 56194.7 0 259149.9 506870.1 0 0 0 0 0 0 0 60466 0 53247.9 0 0 0 0 63641.1 0 0 0 0 0 81234.4 0 0 0 0 412.1587_157.1 C09109 Hymatoxin A M-H Unique NA 412.1587 157.1 3 412.1882_39.7 0 0 0 0 558937.3 506921.7 789863.4 574513.2 1898698 1007105.2 1919039.8 653671.3 670861.8 949585.2 735519.1 988428.9 984696.3 771696.4 442975.7 0 1222191.3 1091398.2 547682.1 1466189.1 0 0 0 939841.6 987884.1 710952 854465.4 580539.2 1472327 507725.4 2648397.1 1497674.6 938523.2 421099.8 2052903.9 1269210.5 1557640.6 1111122.7 0 581388.8 1405750.2 1110143 1046521.3 1631649.4 0 0 0 0 0 2620216.6 1163049.6 801129 415204.2 601510 528332.3 856639.1 1267728.1 910898.1 404251.7 1712971.8 603158 1035794.7 1134292.7 572928.7 841780.7 0 706499.5 1035397.1 838808 592663.1 0 0 1261130.4 739109.5 522518.8 0 1332107.1 641054.9 1990368.3 0 1543293.3 1320607.8 1902150.5 1310708.3 1488980.6 0 1415480.7 1580324 830990.6 907214 464364.9 736082 675538.3 0 0 0 0 0 0 536230.8 1364129.4 1693433.7 662246.7 594858.8 757325.8 547143 922000.5 1174061.5 768772.2 570786.5 1747268.8 353755.4 1052070.3 694875.4 747831.4 664238.9 972880.7 774635.6 826256.6 0 1211113.5 0 2136369.9 956641.8 1719104.9 832672.7 743300.3 1813000.5 1509328.8 2064197.1 774559.4 1799669 695953.8 0 705034.2 699377.3 1212202.2 700874.9 976163.4 1738066.1 1987560.8 816304.8 0 0 0 0 1771081.2 1018473.9 1380084.7 792658.4 1401603.9 689818.6 516265.1 1058842.6 853870 720973.5 1250345.8 1099958.7 770092.2 331575 1550034.4 1799515.9 559490.8 438141.4 1237762.6 862183.5 0 930222.8 1430516.3 0 0 2663821.2 0 779183 645572.1 632515.9 634389 731533.2 544042.5 1852959 1503385.9 1072882.7 894947.4 1230048.8 633056.8 913467.7 1174469.5 981565 2205101.5 1237714.2 1056239.7 510120.7 1280239.3 0 643578.5 0 1361290 0 650708.3 1018061.5 725337 552900.7 1158701.2 502493.2 1314749.3 455047.6 1038491.9 670069.2 620312.5 654807.6 0 1087064.3 1332792.5 1368710 395075.1 838909.5 1510405.9 737813.1 0 0 802868.6 1564468.2 1171594.7 0 1079571.2 1484627.3 1271686.5 1479370 700423.5 568089.2 0 880867.1 841239.5 3111831.8 703856.9 1445718.3 1271895.7 1007630.4 1684012.2 0 0 0 741519 412.1882_39.7 C17863 Atractyloside F M-2H Unique NA 412.1882 39.7 4 412.1993_178.8 0 124644.6 167244.5 143160.5 0 0 0 0 0 0 988359.6 0 0 0 0 0 0 0 245886.7 0 0 0 0 258432 0 144209.9 101231.7 69067.6 0 1378844.4 0 0 521355.9 0 0 515139.3 203769.7 0 0 0 0 0 0 0 0 0 0 0 168229.1 187480 194114.1 219099.1 249537.7 307100.3 0 0 0 0 0 0 0 272574.2 0 0 0 0 0 0 0 0 0 0 0 0 315577.5 303433 0 0 0 0 0 0 0 0 0 0 0 0 0 358781.5 0 0 0 0 0 0 0 271115.5 174041 251753.5 158467.2 213755.7 162149.4 0 0 0 0 0 0 0 0 282888.7 0 0 644713.1 0 336694.9 421387 0 0 0 406451.4 0 200076.6 0 0 0 0 102456.8 0 0 0 0 0 0 0 0 0 194281 0 0 0 0 0 0 0 137402.8 102954.3 400977 158090.2 111886.8 193488 0 252974.2 0 0 0 0 0 0 0 0 169171.1 0 1134718.9 0 0 0 531889.3 0 0 0 0 109173.1 66726.4 530481.3 319071.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161703.5 146440.1 149294.1 158392 226864.8 125665.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260387.9 186156.3 0 0 833531.5 0 0 0 0 0 0 0 0 0 0 0 287729.9 0 0 0 0 65113.2 255818.7 429143.1 0 412.1993_178.8 - - - - - 412.1993 178.8 4 412.205_75.6 165803.8 51184.8 0 0 806156.1 1214717.7 769799.7 416011.7 276997.4 300273.6 1252945.7 628890.5 907951.3 458726.5 540587 42829.2 326225.9 1121125.4 881789.4 210338.3 224665.2 962844.3 460679.6 557747.1 276638.7 0 0 877937.3 1210293.1 1126469.2 350409.3 412626.7 323886.7 213445.2 1071709.9 256064 799300.9 322605.2 395824.1 1383146.6 199648.2 343338.8 457998.9 546637.1 329363.3 903588.5 736226.2 314271.9 0 0 0 0 0 0 1377248.9 1539562.2 687465.4 629922.8 520408.3 450602.3 543047.7 1048717 1498903.6 1532813.7 681895.1 370390.3 1104125.9 209323 463101 339027.2 903576.5 322986.7 56510.3 47638.4 0 0 250828.1 110942.4 500542.4 585866.2 724356.1 526320.5 175891.7 395725.5 620867.3 618355.7 432163.1 168403.9 451699.6 285613.9 631222 362961.8 328136.1 78454 429653.3 536004.6 449629.2 0 0 0 0 0 0 334970.4 0 0 812732.6 272798.8 689783 488528 1044333.7 788692.3 722270.1 503845.9 77647.5 336693.8 418372.5 563348.3 312321.3 305908.9 629071.5 640943.5 760446.2 0 245999.6 71170 684158 399933.8 697503.5 432975.9 464217.7 2088709 289849.1 912744.7 184002.2 795607.3 792034.4 0 697399.2 239142.7 544069.1 564094.9 772284.7 108789.7 1070629.3 149370.2 0 0 1077140.3 741475.9 0 0 1898557.1 264530.9 1209094.7 424925.3 222646.7 720733.3 459670.6 504568.4 620522.7 701998.8 483103.8 279604.5 633402.4 1427532.9 186646 542157 17967.7 221685.9 331007.3 573296.8 260240.9 0 0 367450.5 402694.5 794330.6 539428.1 267525.3 81283.8 1087479.1 510981.3 389519.4 529429.6 478191.5 622593.4 1546214.7 296761.9 444044.1 168064.2 471092.8 1284784.8 443415.8 431522.5 299513.5 0 0 0 0 0 0 520442.1 451216.5 462737.9 569692.7 485719.3 468724.7 469810.9 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714294.1 618238 254818.3 158387 925000.1 659439.6 243632.4 155061.2 520956.3 385502.2 0 495647.8 628903.7 138456.8 0 926141.4 176900.6 434003.3 182753.6 151373.3 384891.9 344082.6 152168.4 631991 898737.1 382672.8 982257.4 720449.3 219571.4 98896 532614.7 137816.9 1399698.8 816020 744333 114318.6 211886.3 0 131498.1 0 144419.3 0 654065.4 226133.2 434757.1 688745.4 959751.3 118128 918936.7 325566.2 1101864 869496.9 348350.8 183570.3 350802 185751.6 411706.8 1039999.3 135285.2 665159.7 600723.6 392838.1 128110.5 87704.1 61395.2 531953.5 969583.8 269506.1 392859.7 525551.9 789588.4 597817 302480.8 256201.3 0 130587.8 351012.7 1286598.4 497932.7 282269.5 210412.1 422105.1 433951.3 0 0 127867.7 201724.7 412.242_65.8 C09103 Grayanotoxin I;Rhodotoxine M_[-0] Unique NA 412.242 65.8 2 412.2495_230.7 2435765 3641554.6 3829402.7 3748154.2 2100059.5 4006006.9 831792.4 2964708.5 2077859 6197400.8 6134538.4 1571678.5 2416026 1214950.7 4090381.8 3019261.1 2696723.5 3286704.9 2408811.5 7025018.4 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353405.2 185711.3 247326.8 192952.7 313323.8 129977.7 256527.8 119217.9 137867.4 63329.4 379107.2 412.9812_169.5 - - - - - 412.9812 169.5 4 412.9824_25.7 0 0 0 0 824178 134934.1 145133.8 222682.2 536610.2 161083.3 136073.7 100691.9 298572.7 385479 114113.8 130346 155674.8 149909.6 0 139013.2 152029.3 132344.8 116542.7 404446.7 152473.7 0 0 160563.7 0 463790.8 154325.1 121848.6 1116740.7 131698.9 0 0 140287.4 118295.3 131638 376158.2 384321.9 230479.9 587400 177729.2 217406.2 142281.2 140171.1 137500 1813555 1691123.3 1280984.4 1209879.8 743392.9 1563760.2 327567.6 124688.1 556891.6 128608.2 0 693518.7 158942.1 127682.5 109634.4 143262.1 153871 115541.7 352410 407157 471597.8 1321355.4 131871.5 110389.8 142681.9 119423.2 0 1877812.7 327337.3 133829.1 87995.8 111398.2 238975.5 119757.3 98476.8 225324 148858.9 93299.3 119517.8 107206.7 123782.6 100131.3 115354.8 163573 106439.1 189865.7 133216.7 197719 96138.4 1036392 440928.2 760479 0 247845.8 0 131467.9 22785.3 87538 590795.3 170071.6 44570.1 96267.7 61843.1 50587.4 671881.8 934232.2 546134.1 110227.8 763538 0 198134.4 32149.5 51772.8 649771.4 43828.2 941856.2 211422.2 424573.4 0 331099 154586.7 115715.2 150195 65584.2 55446.9 1302213.2 538804.8 2017843.8 83393.4 0 484917.6 21197.5 0 59828.5 360886.8 464238.2 539758.9 36118.4 0 0 587022.3 1082690.8 0 1129582 897495.2 59372.3 343216.3 60923.5 334788.2 53687.6 0 72311.5 1238543.5 104017.9 144216.1 116261.5 759521.9 80555.9 98923.3 90888.7 101838.9 112434.2 462849.5 111725.7 89183.4 0 1205522 74180.8 96954.1 84610.4 96384.5 223748.4 85249.7 72795.4 80401 764691.9 1102956 26730.6 700752.2 603497.2 65647.7 74379.9 117187.5 52558.1 82218.9 120320 350883.4 87950.8 0 965156.4 1394783.4 0 934514.3 536663.1 809300.2 303493.7 124130.6 1020421 100590.8 541700.8 88426.3 857669.5 90425.8 287724.5 135677.4 67574.6 277632.3 80394.6 3285.9 86255.7 1020790 88666 87121.9 53592.2 1391925.6 484491.3 71410 523829.4 46704.9 423587.6 43360.1 65018.2 13760.3 61062.5 32485.6 101453.3 0 84618.3 333668.8 667697.5 608473 74354.7 62386.9 47081.7 46608.7 1283236.4 978840.3 1264700.3 101339.6 412.9824_25.7 - - - - - 412.9824 25.7 4 413.1194_78.9 3207906.6 9299228.1 13854669.6 14967697.5 3126958 0 0 0 0 0 0 0 0 3253586.7 0 0 0 0 0 0 0 0 0 0 0 16010735.3 15549127.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20681037.7 19648669.1 12291140.1 5507636.9 16710995.1 16879686.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18135250.6 18661049.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14491750.4 14363530.3 5345096.5 8407138 15895403.9 16435444.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15683243.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19627893.3 19636412.4 10598622.8 11184242.8 18235217.2 15383782.3 0 0 0 0 0 0 0 0 3067185.7 0 0 0 0 0 0 0 0 0 0 0 0 18554083.7 16462976 0 0 3164805.3 0 0 0 0 0 0 0 0 0 0 2962748.2 0 0 0 0 0 0 0 22887814.8 15156484.4 11068629.3 7411078.1 15986735.5 15216508.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19187953.8 18863537.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17566691 17665816.8 8094229.6 0 413.1194_78.9 C07250 Nafcillin M-H Unique InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N 413.1194 78.9 2 413.1775_188.6 1576739.2 0 638496.1 0 1081388.1 504713.9 651347.7 522849.6 0 573806.2 426757.1 656301.4 495019.3 612774.3 636664.9 1152443.1 839469.9 961768.7 606052.8 614512.1 620717.8 773344.9 607691.3 613374.5 612231.9 521812.5 1082480.1 0 0 494566.5 628842.5 616313.8 1089204.1 612345.3 882500.2 803049.6 0 551227 543057.9 901381.6 700449.5 531625.4 635745.7 1208945.4 1328982.2 1162063.1 1187364.9 1267605.9 430309.1 421642.7 1212672.9 621665.6 657954.8 646134.8 779396.9 166298.5 1119624.3 1251918.7 962887.9 792438.4 804237.6 721899.1 698568.2 757382.6 804407.6 640721 920171.4 731345.5 758962.8 913986 694310.9 974034 670586.2 872800.5 690401.5 691915.2 781413.2 747596.2 800901.8 759145.6 673675.7 846661.9 949796.7 798438.5 186084.6 1853553.2 640726.7 779205.7 874418.7 492304.6 0 784465.5 169245.3 894966.6 690812.9 771343.3 657409.3 326667.2 543961.9 556746.9 695632.1 0 564269.5 377031.6 798832.9 808549.9 876630 775355 663345.8 852354 753849 582904.3 659092.3 762785.6 299104.2 552007.2 772221.4 799589.7 822191.3 1003512 824034.7 787982.5 816072.3 609091.9 830867.4 724933.8 1400318.5 822802.1 680425.6 621688.3 981055.3 560612.8 577395.1 748995.5 0 541597.4 498020.7 1245323.1 633449.9 1995911.3 574119.7 624013.5 1008250.6 1064128.1 750247.5 348899.9 540958.7 473827.5 477562.4 677776.1 538758.1 742236.2 317407.3 411880.5 1605092.1 356717.4 594395.8 739423 344381.6 910370.6 921575.2 626114.7 818247 952972.3 783993.7 1445004.8 455398.8 1041375 395420.2 471011.9 920515.1 818606 410273.4 650523 733712.6 595674.6 791278.7 0 515138.9 604293.7 788344.9 900681.6 722767.1 866933 0 802759.8 1118625.7 819360.1 422718.7 746614.2 832921.7 955246.6 1074585.8 0 610648.8 588437.6 1344703.3 0 479187.9 408825.4 657259.8 906330.9 892473.6 731515.5 870588 915978 952297.3 203822.1 879947.9 0 412679.3 1033707.2 793660 868068.4 719793.4 726360.4 936758.9 873023.3 0 748700.8 977538.3 831237.7 817287 889804.3 1120339.2 845293.2 206845.6 748969 390090 960047.2 0 0 889670.2 647273.4 0 358786.3 867625.4 0 723191.6 0 568624.9 1018286.6 700966 599403.4 721686.5 830447.6 199052.4 413.1775_188.6 C08573;C08846;C10425 Abyssinone VI;Mulberrofuran A;Hispaglabridin A M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=MQYYTNPXQXSQGM-CAOOACKPSA-N;NA 413.1775 188.6 4;4;4 413.1815_68.8 78856 0 35572 0 221752.4 310767.5 143785.2 89158 0 245954.9 302072.6 120912.6 181124.3 0 132285.8 154047.1 0 176414.9 224874.7 73423.1 129862.2 402274.8 154580.4 252729.1 111074.8 28016.5 0 165708.2 0 216972.3 0 151933.8 217393.9 97858.9 171730.3 201727.4 0 0 0 261790 0 199993.1 112220 153836.2 239322.1 312990.7 726688.6 135494.1 0 0 27302 19345.2 12575.8 0 188184.2 285228.4 369534.5 311985.7 193145.3 36235.5 8598.2 228470.9 182737.7 218556.3 0 242612.4 267983.3 204397.6 248598 303328.9 170036.7 0 7425.5 0 0 363.1 265734.5 367070 108701.8 0 0 167683.8 198627.9 215978.9 315776.1 325356.6 0 0 0 251568.5 214994.6 0 187769.3 0 155446.3 0 0 0 159150.6 0 0 0 0 137560.4 0 0 502047.9 0 215781.6 0 166158.2 360264.5 143674.3 0 123597.9 0 65446.6 0 0 140692.7 0 101588.3 173717.6 0 77561.1 0 0 138881.8 0 0 0 151791.5 153553 382564 0 0 359077.8 0 156990.5 211699.1 108896.3 0 108004.8 0 153665.1 0 0 0 0 0 0 0 0 0 318354 149664.7 0 361958.7 205312.7 0 0 0 181092.6 168943.4 0 282193.1 0 171055.5 0 0 0 0 0 0 0 0 150127.2 66368.9 179814.2 176549.1 93765.1 114823.3 245008.3 269530.1 0 83957 261642.6 119065.2 103053.7 200461 0 0 643967.2 143807.7 235806.3 98635.5 36753.9 0 44004.7 70141.5 103658.2 0 141796.5 177278 178922.1 152588 0 158618.8 0 143439.4 120706.6 0 532832.7 0 173312.3 115060 375952.4 0 108146.9 199042.9 142974.5 0 0 0 178042.7 0 0 156014.7 0 0 0 0 0 0 0 0 540108 0 182767.9 0 0 0 0 0 0 0 0 413.1815_68.8 - - - - - 413.1815 68.8 4 413.1943_201.8 3425971.1 0 906568.6 0 0 1305139.9 3357118 3167728.5 2125438.2 2547637.2 1971228.9 1103149 2307089.1 2047941.9 1327828.3 1269191 5073467.5 3637980.1 3602358.9 1613717.7 3594917.8 1179208.7 665438.5 1286196.5 0 1326698.7 1367028.5 3514042.2 2407294.1 4808225.7 1218964 4432490.1 2070063.8 3942598.3 0 3980153.7 0 1312474.4 1673742.5 1200072 2280277.8 2082962.5 2622305.1 3146345 1824341.2 971174.7 2518316.6 1219891.5 1977667.3 958400.1 2594604.7 2176042.3 2313507.1 2533887 0 0 3840564.9 1479088.2 2946460.2 5214492.9 731179.2 2441745 705773.8 0 2774344.5 1817494 676245.1 3282148.1 3137411.5 3504796 2962144.5 1461173 1022760.3 3250602.8 1348260 801894.5 4975405.4 1300550.1 706003.9 2399705.5 4771408.5 2596913.3 2008469.1 2314190.6 2360732.2 2980567.9 0 2404500.4 786627.6 2548560.5 3267387.1 2308822.5 702810.1 915681.6 1573754.6 1498523.7 2706772.3 2376149.9 1153824.4 2839371.3 911345 0 1550128.3 1943581.9 233658.2 1894780.2 0 0 0 0 0 3007619.4 230736.1 4684105 1297414.2 2524256.6 0 0 919241.7 0 2980813.6 2585055.7 0 1771349.2 0 1854317.1 3451566.2 4302794.2 3325119.3 2273241.3 1927556.6 2004097.6 2557103.6 2839933 3686266.6 4176860.6 3012357.3 0 4360492.9 2119833.1 1909389.2 2160232.9 2559351.3 3168634.6 2777823.2 2183639.3 1198365.3 1188017.4 679063.9 817974.9 237786.8 1044738.1 2883738 3984270.4 4195359.6 3804339 2144635.5 6058326.4 1842903.5 2500986.1 1972081.2 2404915.6 2454032.5 0 2143724.3 4270240.4 2390028 998045.6 2035674.4 2723753.6 2691023 1252584.3 2394903.4 1136150.6 1628232.5 1654246.9 3829209.1 2571335.5 2849718.1 4017184.3 2336402 1780512.1 2958144.5 1629189.7 2936774.8 1775991.5 2506313.4 1544087.4 4422410.5 1566430.4 1441307.4 3223254.3 1640776.4 1038218.8 1528066 1715148.8 1991839.2 0 1248973.8 2916815.5 2431630.5 1991060.1 0 0 3524190.9 1421508.5 3534811.4 2699638.3 840907.7 1576485.6 3580190.3 940986.9 1317308.8 3060050.9 1181225.1 931140.3 0 2318727.1 2955611.6 3040381.6 2237040.4 1809927.3 423722.3 463554.7 0 2745317 1273171.4 1173067.1 2113136.2 2340151.2 4092172.5 3307201.3 2216455.5 3495462.9 1542477.5 1987798.3 0 4709958.1 4562437.1 2804713.5 2456466.8 1342342.6 3818745.5 2027143.1 0 1722241.6 1846799 413.1943_201.8 C15418;C16453 5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK 2M-H;2M-H Multiple NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N 413.1943 201.8 4;4 413.2003_38.6 19676574.3 17805049.5 22870844 23626434.9 36099025.8 59840146.1 33914415.8 50077247.6 119648842 54341720.1 61109479.6 85398558.1 49676802.3 54273822.1 41544914.9 35307681.7 68030200.9 51432323.6 53251509 30208543.1 32815901.3 57113078.8 30559966.1 102585401.2 22177137.8 27303487.7 26119256.7 41940718.2 51471158.3 61712444.6 82015410.4 50802722.3 90298936.4 28715978.8 111982828.3 77223371.9 90115767.2 22610808.4 110053017 77037901.4 98068130.2 94291080.7 34934727.2 30589555.5 65112002.8 82075762.3 38413816.1 88931672 22491682.4 21715134.3 22849857.6 25716151.8 32153460 30591193.7 71329555.8 29299420.6 69080135.5 67688064.5 27169783.1 59284669.2 48913012.2 75519564.3 23775544.7 79582559.9 52479262.6 94373106.4 83033674.6 65021409.5 24859808.5 28110064.2 62601171.3 51397687.1 57294939.3 26170120 29223287.2 31328621.4 47472056 65604495.9 72363929.1 12994225.1 107030147.4 13598035.8 114627042.7 22262764.7 79011568.6 82227280.6 70870958.4 101769574.8 63809709.3 24295517.4 59329831 107629812.5 38960788.1 35712176 23865312.9 78893475.1 31018079.1 31649319 28289615.5 28544796.1 24768116.2 26907349.3 28258053.8 44696710.7 53436134.6 57698907.7 42911558.4 36401816.9 71562252.7 61279653.5 39089770.7 61649789 41701006.7 75747857.8 113739097.7 29272784.7 58960797.2 45929158.8 52601420.8 31635043.3 28793591.9 49333088.9 84814466.8 29086727.6 29237625.8 21429336.8 128020299.4 70632274.1 99885662.9 56722547.7 48829853.1 110437714.7 86680272.8 80919692.8 44137656.2 104521305.3 44739825.6 31334465.2 30123891.2 95664489.6 72381722.6 34630787.3 24742593.5 72076981.4 85620056.4 20561904.7 34221956 34141757.3 24108117.5 23290211.5 26600817.2 24020317.9 90917332.8 56604990.5 86266504.4 22773348.9 39447068.5 78077348.7 64379146.2 27792429.5 98381976.9 84333300.7 18005216 21566096.6 109666353.6 94664178.7 32605798.4 67674935.5 53818603.7 43628850.6 15795634 38238457.1 93825766.7 26123277.5 24826988.3 66775020.1 17564892.6 34816282.2 39867028.5 48081708.2 42718883.8 46519083.1 69516536.5 57547454.8 99918060.1 56666963.7 64124573 47164736.5 35523732.1 24687249.1 76037736.2 47234329.4 126092698.5 105125597.3 46618237.2 47076986.4 44426096.4 44857605.3 25714458.4 23380088.2 26475657.9 26568282.7 38000497.9 49136706.8 66085567.5 46757593.3 74943301.4 61829319.9 87664938.9 39519814.9 59573297.4 56522458 66940603.1 52155839.3 13711391 37383663.2 87500455.3 112735217 20720685 65273652.6 83772211.2 60056449.8 25517101.5 25184239.9 42952937.1 105214729.7 68903051.7 14164316.5 47739859.1 50568604.9 103046755.1 53196279.7 30801184.7 36849933.1 53618102.3 34558824.1 64558015 150145207.9 51208029.1 62409373.9 46150456.5 65980576.9 82864957.4 22797312.1 21845048.8 25537662.3 27485043.2 413.2003_38.6 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M-H;M-H;M-H;M-H Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 413.2003 38.6 2;2;2;2 413.2184_85.7 0 406095.7 0 0 0 692223.3 0 0 0 0 6135996 0 0 0 0 0 0 0 502428.4 0 0 0 0 455809.6 4097.4 0 0 0 0 4211680.3 0 62763 935840.9 0 142432.4 1276185.4 282158.9 0 0 0 0 0 0 0 0 832939.1 0 0 267754.4 0 375795.2 935905.1 0 0 407616.5 0 0 0 0 0 0 2221907.2 0 475361.7 0 0 0 0 0 0 2763863.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53684.9 0 575467.8 0 0 0 0 0 22432 0 1495891.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641941 0 1372607.1 3485504.3 0 0 0 3255303.2 0 33645.3 0 0 0 0 1287160.8 0 0 0 0 67605.1 0 656976.9 0 0 0 0 0 0 0 0 33938.4 0 0 0 624995 665910.5 97934.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2249480.4 216009.7 0 0 956003.3 0 0 0 0 149528.4 0 2214451.5 812128.5 0 0 0 0 62864 0 0 0 0 0 414820.9 0 0 0 0 0 0 0 0 0 0 1212790.2 1230694.8 0 0 0 406158 0 274555.7 0 0 0 866587.2 0 0 405546.3 0 0 0 0 0 0 0 0 0 0 340661.9 0 205396.6 2732374.7 115154.6 0 0 0 0 0 0 0 0 0 0 1540679 0 0 0 0 0 0 0 0 413.2184_85.7 C08441 Tentoxin M-H Unique NA 413.2184 85.7 3 413.2217_178.5 0 0 0 0 0 92900.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317359.4 0 0 0 0 0 0 230814.4 0 0 161562.4 0 0 0 0 0 0 0 0 166760.4 0 251655.9 0 0 0 0 379256.7 0 0 0 0 0 449947.3 0 0 237079 0 240938.1 0 453502.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118683.3 0 0 0 0 0 0 173166.7 0 0 60455.8 186773.3 0 0 0 176173.6 0 0 0 0 0 0 0 0 0 0 0 245160.3 104769.7 0 474078.5 204073.8 0 0 0 0 0 0 285535.6 0 0 238496.2 414246.4 0 241169.1 147879.2 667411.9 0 0 172817.9 109955.6 187715.2 0 0 0 0 0 0 0 0 0 0 91495.4 177332 0 151723.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530968.1 208504.6 87512.4 0 171760 0 0 0 0 0 0 0 318388 0 0 0 0 374025.5 0 0 0 0 0 34704.7 0 0 0 0 0 0 0 0 0 0 317042.2 0 0 0 0 128284.3 0 98829.1 0 0 0 222929 0 0 149229.2 260895.6 0 702321.9 0 0 0 0 0 0 0 0 0 301725.6 0 129817 0 0 0 0 0 0 0 0 0 0 483736.7 0 184250.9 0 0 0 0 0 235872 413.2217_178.5 C08441 Tentoxin M-H Unique NA 413.2217 178.5 3 413.2305_194.3 0 1044445.6 791675.9 1386082.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 953380.2 853643.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048379.8 1042629.2 1456776.1 1336387.1 1059910.6 965461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191772.6 0 0 0 1203176.8 869407.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588656.7 1012650.6 1330014.6 1249093.9 0 1086926.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506298.2 0 0 0 379430.3 0 1351294.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235597.2 1037504.1 1416972.3 1114390.3 875759.4 866281.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 903511.4 1016066.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041513.6 2176590.8 1080642.8 1359451.4 982351.4 1069199.2 0 0 0 0 0 0 0 0 0 0 804016 0 0 0 0 0 0 0 0 0 1074668.5 1022550.9 0 0 0 0 0 292190.1 0 0 0 0 0 0 0 0 0 0 0 0 0 931166.5 1657300.5 1462065.6 0 413.2305_194.3 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M_[+3] Unique NA 413.2305 194.3 2 413.2525_231.2 632538.5 579962.1 773805.7 540932.4 1573715.6 1094739.6 43305.4 654395.9 455826 1704865.7 1737140 146068 616470.6 0 740946.8 665174.2 664792 734631.2 509130.6 1835041.1 1335916.4 1661133.6 15844.4 607109.6 663022.1 2062976.1 1192751.2 388676.3 1710435.2 2092667.9 752295.3 747537.9 945284.8 548203 896575 87345.2 895764.7 392222.9 0 485826.8 0 0 1295661.5 304824.1 475307.9 100408.9 0 0 275658 0 105394.8 545429.2 2521095.1 890146.3 516447.2 556473.4 514128.6 521020.7 0 357243 395106.9 151501.9 396977.7 365562.2 0 1216087.6 415529.2 0 0 1274409.3 270407.2 740600 0 1259689.9 697638.6 687533.8 0 0 0 1382819.1 0 743422.1 0 0 0 420772.6 0 0 0 406448.2 0 0 0 0 792262.8 0 0 797297.2 973560.2 752845.7 488671.4 777729.3 951336.9 503031.2 0 0 648759.2 420510.3 591994.9 657422.2 505535.6 0 1040590.3 273763.3 1013933.6 0 3321500.2 301307.3 454207 514662.1 0 1038879.6 0 1127517.9 805775.1 1178923.3 0 0 1138481.7 537996.7 0 665350.7 980174.1 507803.2 0 243734.3 1289611.9 371513.7 188042.1 0 0 531652.7 0 0 802844.7 0 1283814.9 819642.7 208284.5 415014.2 503403.2 757929.1 221690 0 1187038.1 0 0 0 0 625800.4 0 0 0 1076461 2004311.7 1942877 0 0 557982.1 0 0 484288 0 543724.5 619232 0 0 0 833478.2 1410961.9 465302.4 208980.6 0 434735.3 1301641.9 708718.8 225292.6 352356 0 487716.1 0 0 421504 1337093.8 0 0 613026.5 474990.9 983997.9 305211.5 678357.3 0 524449.3 2513158.3 357300.4 540056.6 0 0 0 0 0 0 1361982.5 0 0 414863.6 0 0 713510.3 473078.8 535917.4 0 519877.1 875470.3 0 287351.3 0 0 0 0 0 0 1225364.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.2525_231.2 - - - - - 413.2525 231.2 4 413.2538_184.5 0 304537.2 451049.1 623351.8 337530 118400.4 156124.1 17428.7 81908.2 146181.8 512049.4 241893.9 3051.8 0 305087 87223.4 120244.1 104487.2 230547.5 0 374389.6 28310.2 0 397845.7 151998.5 713895.4 536170.4 106299.3 41899.5 303318.3 56948 39767.4 570445.6 0 350791.1 0 137677 223601.3 0 11200.4 0 0 0 98252.9 41807.3 0 0 0 127316.7 65488.6 286778.6 0 540956.4 570808.7 4601.7 0 151246 25048.5 0 24340.2 0 240958.6 127164.3 7722.6 0 147127.7 70496.1 0 0 31320.1 401687.6 0 0 353910.9 516408.6 284006.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495809.4 0 0 91543.8 0 0 338124.8 283090.7 197036.4 0 343898 307800 0 0 0 158188.9 84230.6 113671.7 0 90443.7 0 190928.1 243645.5 0 0 179521.8 393840 0 71006.3 1026265.6 319449.5 0 326317.4 175598.2 0 0 0 0 77894.4 131948.3 136735.9 125116.9 137812 0 178430.3 60258.5 0 118559.5 0 0 97996 0 0 46481.7 0 497622.6 399148.6 267379.1 0 452554.3 157777.1 280766.4 0 210744.6 0 0 0 0 76541 0 0 0 195885.8 40346 123761.1 0 0 0 0 0 206618.5 0 320447.5 0 0 0 0 67842.1 0 220931 145710.7 0 105663.7 0 227543.2 101502.3 133663.8 578340.4 93071.6 0 0 146699.2 97738.2 0 0 0 0 834061.3 134229.7 516216.3 0 39101.4 99708.2 187310.9 219657.7 0 0 0 0 0 0 86705.3 0 0 163813.1 0 0 100662.1 84929.1 0 503040.9 484436.4 240852 0 87158.6 0 0 0 0 0 0 29797.4 0 0 0 0 0 531808.4 0 0 0 0 0 0 0 0 413.2538_184.5 - - - - - 413.2538 184.5 4 413.2711_155.6 0 0 202813.2 531161.8 425970 1079882 888826.3 294033.9 1303061.4 1792146.8 288656.4 997552.7 156660.3 0 0 236982.6 184093.4 624464.2 1545117.6 700357.2 1119078.3 1585377.5 1130015.2 457987.6 441721.1 0 0 741664.7 1493965.5 374168.6 229446 782288.1 1119825 1066261.6 413084.8 80654.9 406483.4 351709.8 335086.1 541547.9 321437.3 904592.1 1117830.7 471431.5 1411969.3 976645.5 202764.5 161475.6 0 0 209934.3 417909.4 536627.5 486733.2 1715173.4 328661 541128.6 660491 231844.7 984940.1 474335.2 1977243.1 191575.7 527597.2 584185.7 1117562.4 1044458.8 336138.9 187571.9 574108.2 2125293.4 1233331.4 546044.6 819322.8 0 0 763915.7 459645.2 562642.5 245797.7 461733 362546.8 366709.3 0 449338.7 902396 0 0 2131393.5 452425.5 626350.4 239042.1 544270 324439.6 0 419658.3 797094.8 406473 206756.8 335537.1 333512 0 547023.7 475815.8 1017669.8 849020.5 330328 504025.1 455109.9 1314868.4 643377.1 1019351.4 991899.1 559331 639268.6 694683.8 1324045.7 0 661363.8 1047177.5 524216.5 573675.2 250841 0 358108.5 0 0 130556.8 192798.8 291552.1 74046.2 2759993.7 676155.3 1436639 141252.4 1305899.7 428158.3 0 882173.9 284137.1 750953.5 1022225.3 372650.4 41175.3 1200556.5 0 537371.4 614957.8 308031.9 0 563546.3 0 1095922.5 327623.4 1693552.8 393416.6 615223.9 0 268277.1 599018.1 504425.7 0 258623.1 322555.2 1179526.5 1965159 606536.2 433727.6 403075.6 489200.6 250963.2 513213.8 306126.7 0 460630.4 374381 361284.7 372791.8 1412363.8 498030.2 851836.3 573179 0 641466.5 0 0 1448381.2 663935.7 488918.6 343521.3 279322.5 291925.9 2358828.8 790856.6 1502914.5 309256.6 501923.2 0 255611.2 422784.4 349831.7 559986.4 557587.9 465946.8 576049.8 533415.7 572296.6 391117.5 1010425.2 1046029.1 433009 553415.7 2503000.2 302316.7 648880.7 344728.8 2870522.1 701851.2 395829.9 614883 603921.8 791644.4 342951 417713.9 520027.4 1401251.3 507126.2 553765.4 417072 363027.9 1117584.3 453485.2 478722.7 379199.9 0 432722.2 662225.4 734568.6 1160731 0 0 438168.2 441721.9 538029.8 367987.7 410211.8 0 413.2711_155.6 C10706;C11171 Lupulone;Sodium deoxycholate M-H;M-H Multiple InChIKey=WYJNATSMJAUNMZ-UHFFFAOYNA-N;NA 413.2711 155.6 3;3 413.2855_235.9 0 0 0 0 0 0 0 0 3606.8 0 125771.9 0 40001.3 0 0 0 0 14294.3 0 0 0 16074.3 0 0 0 0 0 125702.4 0 0 0 0 0 0 0 0 177319.5 699816.5 149748.2 0 138842.6 31779.2 0 0 0 178286 154168.4 51661.6 0 420369.2 0 0 0 0 39719.9 0 0 0 90337.5 0 0 0 102204.5 0 0 0 6261.9 0 0 0 0 0 0 0 0 0 43325.7 33108.1 212344.7 0 15582.9 0 0 531277 0 0 0 0 0 0 0 179078.1 0 0 21714.4 0 892132.7 0 0 0 0 0 0 0 0 0 0 540753.4 78627.9 0 0 0 15013.4 0 43791 195156 0 600215.4 0 0 70822.4 0 0 0 0 0 225.6 108476.1 0 85116.5 153816.8 0 0 0 373847.6 0 0 0 0 65171.7 0 0 0 0 0 0 0 817.3 0 103552.6 47186.6 40176.1 0 91971.4 26823.5 0 0 0 152492.4 0 0 0 178338.4 62238.7 0 0 0 0 0 0 220759.2 0 0 286761.9 0 165700.8 0 328833.1 0 0 0 0 0 0 0 0 0 0 341293.1 0 118710.9 0 0 0 0 0 0 0 0 21955.7 0 0 0 0 0 0 0 0 0 0 0 19592 0 55063.5 0 0 0 0 0 8606.6 0 25680.5 0 0 43625.5 31351.2 263811.1 132520.3 177479.3 1009465.5 0 852828.4 0 58641.8 0 17305.8 0 143415.1 0 0 0 118290.6 0 205139.5 25715.3 48216.3 142849.2 413.2855_235.9 C16146 44-Diaponeurosporenic acid M-H2O-H Unique NA 413.2855 235.9 4 413.2892_179.9 449454.7 262627.3 516442.8 231067.5 691423.9 632359.9 739572.8 158659.2 597349.5 1328844.2 419075 992404.6 314997 407732.5 345616.4 652718 231430.9 531724 537111.9 261513.4 640927.9 1367354.7 584816.2 321903.9 353284.1 789367.3 664161.9 351483.4 1421171.2 658890.8 553395.7 459386.1 961815.3 465656 684772.1 751414.4 165019.3 233491.5 383414.2 437892.7 804871.4 992779.6 515324.7 312073.4 577987.9 556635.8 448538.5 110674 313370.3 214058.2 404058.4 459044.1 463621.4 269836.5 376218.4 454426.4 1565766.9 1565540.7 818515.5 1008071.9 821875.1 915093.3 375096.4 262415.9 562612 432006.6 300581 208149.4 887376.5 485050.6 518151 405240.5 525626 681277.6 670526.2 660992.5 398232.6 552239.2 604766 653486.6 597594 490790.7 313136.1 331615.5 470092.8 315983.3 386108.6 282331 655818.1 219170.7 680882.6 474071.1 461136.5 57216.6 375383.7 756426.6 597347.7 598476.4 564677.8 156451.1 272148.9 462853 609664.6 559491.7 450321.5 692608.7 411672.9 610631.5 565251.8 566431.8 397259 375833.2 417992.2 578906.4 382700.3 274847.9 826704.7 485292.1 595605 403764.6 461490.5 590062.6 314630.2 551675.8 550914.2 758973.6 353560.8 222380.3 611886.1 494203.3 745772.7 2041085.2 677939.4 372846.8 584528.7 1618258.4 410005.6 270470.1 484144.7 638986.3 352191.9 419595.6 394268.9 276638.6 438997.3 777014.4 626149.3 421371.8 333486.3 245432.3 610714.2 523597.4 369632.8 626156.6 435801.1 259133 388480.5 401405.6 420001.7 334906.4 1168471.2 478038.2 440519.1 557818.3 1002601.6 1679626.2 341760.8 544598.3 675692.7 244956 575601.1 1062012.8 1163565 460310.4 475280 292654.3 320653.2 374907 500869.6 409350.8 882585.7 1522873.1 431901.1 286994.8 330094.8 221314 317342.1 975736.5 583820.3 511070.2 485926.2 423391.2 526766.4 509599.6 411946.9 407259.5 549702 507966.1 280686.4 75680.7 580644 495800.2 607881.6 637741.7 286151.5 383002.8 978122.6 590577.2 346781.6 427758.4 786646.9 860622.8 764364.4 34327.5 843089.5 498111.6 614231.7 348619.9 275170.7 191132.1 679356.5 934014.4 704784.9 685639.2 504454.8 909380.5 1155554.7 775219.9 317969.6 532220.5 528704.7 629700.9 166295.7 287590 348414.8 270407.9 327046.5 1464010.1 880405.6 1062014.6 338587.4 262859.3 229895.2 315414.5 654351.4 201115.1 420604.5 413.2892_179.9 - - - - - 413.2892 179.9 4 413.2896_226.1 134038490.5 0 34781347.4 32266323.6 0 24649222.5 39060244.5 49644655.6 15552372.3 1628909.4 5655854.7 22913062.6 7628456.4 38918457.9 31768086.9 5029659.1 0 12793617.7 23857971.9 79798647.2 58122435.2 12695800.1 37210860.8 27085259.1 17445064.7 38005230.4 33022998.6 18992150.1 16575601.5 3999036.3 0 57148745 49185465.3 72032816.7 70517111.6 44274076.6 38716707.7 23719019.4 11371320.2 18993291.8 39850340.5 21121318.1 35116443.5 47445391.8 0 43631580.2 15000599.7 9854086 36036810.4 35813595.6 0 0 42253027.6 42427842.5 66483269.5 0 0 0 32924614.6 9071738 17311476.3 58464720.8 4296688.7 31332985.7 22021267.1 40444090.6 30006550.6 4344045.9 26715693.5 18751252.7 54403974.2 41599054.8 35025163.2 0 43002673.4 41941599.2 24274269.7 33680518.3 76331727.7 57099946.8 46507671.2 68076515 21477257.7 26524094.7 0 15391640.8 2346025.9 23815971.8 20692602.9 7542635.4 42323621.7 33348364.3 8900335.6 0 35250753.4 78504624 84222480.7 34068944 34506189.2 0 14786578 27585107.6 27330045.9 15468406.8 65200247.4 54948579.3 17148078.7 32194846.3 31528358.7 46231472.7 21280210.7 16247748.5 21428991.4 16165102.7 20329290.7 18377188.9 41706641.1 24403980.1 35242871.5 15642354 24928378.4 23988022.9 16328108.4 29540644.4 19838085.9 181258821 20330391.3 14568646.7 16042266.2 36288292.5 39350533.7 22274190.8 13848505.6 17067603 34946842.2 23417845.4 17263929 13192481.8 12650787.3 33867915.3 16044881.6 20029364.9 22245707.9 14211816.5 17851388 136470879.6 26425319.3 27075089.7 14093317.8 4493852.9 29880749.3 41286288.6 66573750.3 18341318.7 23683175.5 7214228.4 0 0 0 38397454 11566326.1 21939116 22584789.6 22196945.8 29507583.5 51500674.1 27848992.5 61693599.7 107147072.7 0 18979740.8 31681557.2 18621038.3 35989262.4 43576451 20862582.5 27005966.7 41001493.7 50550282.8 7325529 5676706.5 17991414.6 56277043.1 0 66275563.4 168143.9 41946359.5 14139989.7 31048238.4 3130166 18587220.8 0 113456661.2 64182806.1 36057262.9 4786055.6 49692202.4 28279210.6 4421948.1 6927516.4 29413525.1 30272083.2 7502441.3 5678927.9 23570770.7 11400124.8 39943558 21171496.9 15390571.9 8167727.9 27446352.5 47416257 12555794.9 8569714.9 66169271.7 11037724.6 9073372.3 14320349.2 17530846.2 23627457.9 16011842 33656973.7 29592545.7 29737756.8 3026444.6 72833704.5 41445166.3 57756980.4 13898797.6 141604649.1 17798408.7 105825277.8 18483839.7 11178051.6 4610039.7 18295487.2 13071087.1 80092137.2 15222279.1 22276375.6 18726124.2 15081872.3 14834252.8 25789734.7 27003468.9 7322692.8 72769159.3 413.2896_226.1 - - - - - 413.2896 226.1 4 413.3062_225.8 0 0 0 0 195240.6 236218.9 0 334313.8 0 247869.8 0 0 206250.7 0 0 0 1870373.4 0 326101.4 0 0 0 0 892912.9 0 0 0 0 623168.3 0 1406335.5 892520.9 0 0 0 0 0 0 0 179344.5 0 0 0 0 912806.8 0 0 0 0 0 813684.6 0 0 0 0 0 149921.5 780799.1 0 358105.6 281858.6 742678.5 0 173797.6 1705612.8 0 0 228465.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084966.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355548.2 0 0 138113.9 0 0 0 0 933321.1 0 942305.1 0 0 694496.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308676.5 1172502.8 1556219.7 0 0 0 0 0 0 224426.1 0 0 0 1627138.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554942.6 0 0 0 0 0 0 0 0 0 0 731189.5 0 0 0 0 0 0 0 0 0 311136.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 931338.9 0 338403.2 0 0 874488.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238317.8 0 0 0 0 0 0 0 0 0 0 413.3062_225.8 C08898;C08918;C14994;C16509 Diosgenin;(3beta25R)-Spirost-5-en-3-ol;Yamogenin;3-Methoxy-16-octylestra-135(10)-triene-16beta17beta-diol;14alpha-Hydroxy-5beta-cholest-7-ene-36-dione;Diketol M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 413.3062 225.8 3;3;3;3 413.4619_19 0 1238662.3 143915 139865.9 115844.1 148115.8 516754.5 841433.4 123969.4 740151.8 116927.8 337164.2 680938.3 367889.3 408330.5 158048.6 160883 178806.4 798559.5 577145.3 227036.7 115763 1982216.9 162333 776647 160714.6 943912.4 90987.7 161172.3 171620.7 460234.8 156930.5 153078.2 167440.6 158742.6 398248.4 1556525.2 144620.1 1165303 144154.8 128862.4 611841.6 161296 840716.9 83047.6 123381.6 123822.6 354183.7 158080.7 586370.5 66878.9 0 0 0 65668.6 36345.2 36121.3 55215.7 315111.5 281701 72545.8 545356.2 534159.6 1935905.2 1054123.9 46778.8 17520.1 394072.7 62416.1 28426.3 868599.9 42127.6 51465.9 976469.4 0 0 46117.6 580607.6 673985 406613.3 479824.3 483690.1 273653.2 53975.1 590824.5 489031.6 61650.5 959395.8 369724.4 949692 33851.8 39961 781910.8 664336 52845.5 0 1173876.9 0 0 0 0 0 0 0 0 0 834347.2 388113.6 34334 757187.4 17983.5 249914.4 339018.1 322945.3 0 526121.2 0 492378.5 0 229291.2 837884.6 1367366.2 622425.2 56184 902782.2 0 787645.7 0 1198263.8 544409.6 2532.6 0 426702.6 318323.1 305047.1 1431859 14856.2 0 377541.7 500624.4 866089.1 0 1086573 0 391870.5 0 0 0 0 566872.6 604347.2 869466.3 115462.9 435821.3 0 98882.5 747912 1270607.8 527317 208256.2 756548.1 378867.8 536228.2 408227.6 119664.3 107937.7 85521.1 117916.4 116970.6 124191.9 386521.8 138817 133944.6 183223.8 119299.6 2180644.1 694362.3 95360.5 827628.8 358996.7 106965.8 116241.1 114001.3 203918 103106.6 123128.6 65306.6 640904.2 70106.7 126352.7 524781.7 135226.1 0 420551.1 330945.7 1176071.7 0 0 1432932.6 0 0 0 1017556.9 1667183.8 510239.6 251345.7 111178.4 96015.3 104991.1 164718.3 101288.3 91860.1 105191.7 699732.6 694143.5 886824 65808.3 245433.3 379264.6 396476 650970 120062.9 0 0 578036.4 173363.5 144251.9 148418.7 1179871.8 157529.6 147181.4 0 936131.1 103811.4 0 136393.2 144954.6 107736 137939.5 118789.4 907890.3 1587312.9 599135.8 740556.7 103200 108798.4 128369.6 413.4619_19 - - - - - 413.4619 19 4 413.8567_134 149552.6 0 100095.2 124764 155630.4 224426.7 176056.1 151549.9 212467.8 152186.9 204435.6 204843.8 0 221946.9 140098.3 161839.8 205098.6 177502 241517.7 154688.4 86017.9 0 117542 0 0 192013.1 0 141564.6 153127.9 139799.3 57398.4 67687 142784.5 274605.9 262778.4 356769.3 281924.6 131832.9 210298.9 347172.3 326877.8 207048.4 286520.8 272871 257812.5 202958.7 289136.2 283542.5 128017.5 158511.8 124267.8 0 0 0 169554.2 204450.3 142177.4 241965.7 172572.2 105181.6 158349 215293.1 214292.8 177264.8 154762.6 0 182235.2 181257.9 0 323601.6 34736 197330 374739.7 172359.3 0 0 129200.1 205344.1 234942.9 120504.2 112207 376074.3 256053 148902.5 141646.6 241900.6 237409.5 198818.1 127525.2 144620.7 259990 233428.8 220317 245970.4 190662.1 194488.2 187319.3 79449.4 104221.6 233330.4 223858.8 137910.2 106720.6 140312 236248.2 58295.4 280524.5 227096 196949.9 225908.5 230988.7 83674.8 178830.3 248067.9 280301.6 61335.7 279814.9 246605.5 285972.6 265996.4 330075.1 315541.9 252408.6 107368.4 189455.4 216738.3 0 314772.8 186893.1 218262 227671.7 258580 121993.6 131570.9 210125.7 205060.3 194165.1 120356.3 197272.4 229958.8 109742.8 243676.4 97757.1 200290.5 151383.6 147024.5 70002.7 108783.6 0 282930.5 125912.6 149546.3 269904.5 129073.2 123258.1 196140.8 251683.7 209920 269483.5 223419 196514.8 242160.4 146715.4 320881.5 197416.5 187413.2 159961.2 260883.1 36600.8 229246.5 292445.9 192621.4 157501.3 147419.7 134091.4 124941.8 224711.1 210449 172853.6 247705.9 113489.9 244185.6 161582.6 182916.9 312907.4 154519.8 284897.4 301480.1 264283.8 333354.4 117058.8 314336.7 125403.8 44815.4 146499.3 188739.3 105320.9 105092 124058.4 151177.1 108123.1 119913.8 33055 137458.8 246190.8 76062.1 135719.4 195310.4 117320.6 126657.3 172357.8 214409.9 56580 200075.3 214130.1 169412.8 187630.2 174830.7 241226.8 121332 109689.1 146950 0 142206.6 136848.9 261325.2 175325.5 251988.5 226573.4 326086.4 313509.1 220634.7 323565.7 217265 148276.3 323127.2 205579.3 223723.9 252060.8 221751 187441.8 326533.4 298340.5 183631.5 188878.9 237472.5 303530.7 413.8567_134 C19211 1-Amino-24-dibromoanthraquinone M+Cl Unique NA 413.8567 134 4 413.868_144.5 175044.4 87435.8 76310.8 0 172898 161582.3 238794.1 289448.8 492822 272724 360367.4 462488 533691.1 509947.1 427777.3 341749.6 285072.6 339015.5 157674.4 183881.2 258159.9 292779.9 323696.7 309590.4 216398.1 36540.6 0 120200.3 310237.5 332141.1 224065.4 314263.1 378468.2 412378.3 136719.8 253379.1 324352.8 310612.4 309848.8 476465.1 401251.6 332849.8 388809.8 456035.7 391786.9 148098 300637.9 379562.3 154711.9 148151.2 0 0 0 0 383148.1 355236.1 266786.3 208147.4 319655.2 172473.4 197554.3 93913.9 271480.3 124245.1 163515.2 206207.1 123610.7 166865.9 465332.9 207118 283662.3 386444.9 287987 476814.8 0 0 125082 377723.4 366562.2 344918.9 188442.2 261114.5 247533.1 409864 323949.6 226004.6 329843 603109.5 204159.5 452300.5 302030.5 359092.8 232971.9 272987.8 497879 273177.7 431023.2 0 58397.3 0 0 0 0 285188 379991.4 283736.5 188882.6 320716.3 497474.9 127123.2 329052.7 283603 328195.7 403674.4 285982.1 319538.6 193661.8 515328.6 545762 211267.1 417125.6 218425.4 300424.1 121354.2 341743 367438.9 289668.5 464143.1 449776.3 407003.8 153850.9 328927.7 85142.7 177563.7 134642.1 276038.4 367735.6 140761.2 269018.2 333491.4 404938.7 205361.5 391422.9 391440.6 197908.6 239748.5 0 0 0 83789 173891.5 119293.6 209319.6 215734.3 209783.6 485976.5 532133.9 232715.9 244918.5 490039.6 285767.8 449796.9 649959.7 354678.9 337037.8 247391.6 394501.2 334004.9 308939 376661.2 369645.3 362864.1 391534.2 109769.7 84789.7 239438.3 238980.7 185544.3 307513.5 294491.9 268089.4 220862.6 134265.7 377734.5 349167.8 361956.9 389321.2 332724.5 251964.4 247884.3 198202.7 344275 136528.2 382841.9 171954.4 386070 0 0 135090.1 116045.2 117222 87294.7 142217.9 219503.4 361174 197838.5 266637.4 266317.8 312321.2 286744.3 304393.5 148431.9 0 186512.8 291331.8 220518.6 417741.1 383050.1 349637.4 315457.6 347146.4 461049.6 0 197752.2 446695.1 265787.6 273663 141214.2 417321.8 414046.2 411112.3 365700.1 222769.7 384707 96811.6 575556.8 238230 307645.8 380567 403688.8 219534.9 198150.3 515318.3 78847.3 0 0 456961.3 413.868_144.5 C07767 Trichlormethiazide M+Cl Unique InChIKey=LMJSLTNSBFUCMU-UHFFFAOYSA-N 413.868 144.5 4 413.9699_76.7 884729.2 700341.6 2242610.3 1325555 1207885.1 710658.9 832340.2 914002.9 719783.4 975899.9 899319.8 827153.9 655230.9 690489.8 839311.4 869942.7 676851.3 1076215 874111.1 731940.6 664607.8 735032.6 844321.2 792392.9 664580.8 1570000.3 817274.9 834458.4 713650.6 709373.7 642422.6 821606.3 703117.1 543734 952282.8 695116.1 593064.3 532559.8 614690.8 554132.5 576278.5 659391.7 610076.9 567371.5 683929.7 639247.3 725064.7 590989.9 0 940470.8 762408.2 1015597.7 708070.7 2115404.4 805206.3 770782.4 775690.4 795314.5 551364.9 573781.7 566445.3 874978.5 718017.5 707796 815039.6 1082493.7 660741 638149.9 615796.3 783253.1 834346.1 727215.7 554098.7 563688.5 1232382.5 923164.9 674058.4 958050.8 1028809.7 708139.8 976518.9 585839.6 1108966.5 688965.5 900138 682278.8 892640.5 936293.4 1073486.8 958316.5 1195327 970538.7 783504.7 802363.3 635086.4 789320.7 790577.7 570513 624507.2 97121 981231.4 659515.4 189587.3 1180730.5 1334189 1092699 1057803.4 832567.5 698717.4 1246335.9 1037115.6 706470.1 953846.2 739698.3 706511.6 667853.9 1284239.8 801366.6 810290.8 579063.4 569541.3 564913.1 716934.3 385437.5 759378.3 434422.5 1196211.3 769330.7 841185 953523.1 525228.6 812506 1006260.2 735631.2 463043.6 1164886.4 922556.3 0 694986.8 711910.9 1175602.1 1006005.4 717208.7 1123114.2 980934.2 432551.6 714727.8 590876.3 294789 731381.7 225001.1 158508.9 959301.4 791263.5 1395791.9 883928.6 813122 1135064.9 830364.7 998437.2 845899.8 607874.1 532061.5 931698.4 748022.5 1515001 922251.8 869650.3 859218.4 807283.4 976645.8 669111.3 860567.1 223848.5 232004 927039.4 585813.4 837472.3 755213.4 559237.2 775645.7 908847.1 1271042.7 1066108.7 705794.8 609756.6 1004500 751825 682536.8 566387.3 642316.9 754736.2 799721.9 696095.2 1161477.9 754923 1220491 1330552.3 606882.9 1355424.5 974277.1 779497.5 1091463.8 755546.1 815244.7 1074170.4 848976 818811 663196.7 796405.4 971397.6 938905.2 1000799.9 798855.2 890741.5 702254.2 722523.9 887101.2 848987.1 681432.9 774565 660044.4 255126.7 394874.4 560887 1204963.8 786117.1 914288.5 964827.5 604996 620546.8 503934.9 680212.8 649324.9 0 626036.1 779533.6 1576875.4 1041759.3 805665.4 776268.5 938968.9 735419.6 250657.8 329782.5 295592.3 1449675.4 413.9699_76.7 - - - - - 413.9699 76.7 4 413.9802_19.1 184058.3 250362.6 145926.8 59388.7 172384.3 205075.4 174794.2 1331341.4 162919.6 825644.2 169611.9 214498.1 163631.9 132097.1 153696.1 193489.5 212037.8 581658.9 167085 174639.4 217319.9 167311.9 135048.9 184046.9 173451.9 263297.5 113629 159635.5 214238 165933.8 182520.9 183044.3 190274.6 165048.9 188938 154403.8 158976.2 154371 170716.2 169215.9 143010.1 493665 141303.3 145965.5 511094.8 141392.1 153429.5 1177883.7 103860.4 127536.1 0 0 0 0 179256 179269.7 1049402.5 172722 171500.9 166492.5 192889.8 182483.3 157433.9 182272.9 176005.1 570616.7 166207.7 178559.3 200949.1 148440.3 176807.3 303882.1 170940.9 162140.2 0 0 174642.8 194861.8 159610.9 139683.2 163682.6 171372.4 173266.3 181030.1 163115.6 151969.6 167394.4 171342.8 1469649.7 176354.9 501323.9 158811.9 139625.9 142292.7 148548.1 170834.3 140175.4 541825.3 0 0 0 128841.3 0 165114.9 169982 170781.5 175973.7 127391.3 150682 159635.5 169635.3 143856.9 155730.7 183272.9 162405.3 174426.1 208117.8 188889.1 180862.7 157935.8 160032.6 200287.9 852417.8 640945.9 174197.7 172450.1 652688.4 148872 156604 173785.1 141005.1 150275.4 164459.6 152403.2 110752.7 1364678.1 146433.7 0 825479 144269.2 181296.8 161360.9 168445.5 136945.3 162029.8 213866.2 0 0 0 189258.6 90979.3 102764.1 220722.4 172476.5 226871.3 186224.9 763667.7 188669.2 171333.3 182315.1 454804.7 216532.7 188141 184811.1 187122.6 225132.4 1623075.4 195585.8 244673.5 217308.3 163646.1 193387 182151.1 81242.1 152600.4 191031.2 197403.3 168080.5 193515.8 174641.6 151559 179569.7 167506.1 170952.7 387254 166324.5 181235.7 709613.9 179282.8 186600.3 164323.8 216936.4 187428.8 153826.3 178239.3 170546.3 0 0 0 0 0 0 214502.8 191558.3 183731.7 178372.1 220621.5 243372.2 175252.2 220369.7 152305.9 180583.1 202988.4 156228.4 239724.2 210150.6 126047.2 151095.6 210137.1 181704.1 195823.7 162644.3 0 0 163738.4 253580.3 924360 195554.8 203341.7 257536.4 161003 98824.5 149477 154790.7 0 223581.3 193050.4 203344.7 340620.8 171679.4 167557 125347.3 128728.8 1132951.2 854751.6 0 113681.9 413.9802_19.1 C19028;C19699 Dialifor;Dichloroarcyriaflavin A;Rebeccamycin aglycon M+Na-2H;M+Na-2H Multiple NA;NA 413.9802 19.1 4;4 414.1219_78.6 0 1234318.7 2407349.3 2511785.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3192655.2 2656336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3744083.7 3477145.9 1733164.4 1356686.7 3672253 3306630.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3327746.5 3532123.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3102782.2 2800068.1 1263433.4 1407634.2 2860594.6 3092324.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2852615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3966024.6 3870556.9 1535813.7 1439910 3230844.3 2618032.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2972438.5 2824517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4155642.7 3816661.3 1347305.8 1262799.8 2950541.8 3220628.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3553500.8 3442858.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3253131 3308426.5 1253566.6 0 414.1219_78.6 C07250 Nafcillin M_[-0] Unique InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N 414.1219 78.6 2 414.1816_188.6 548544.1 0 215994.2 0 218172.3 141024.4 166846.5 0 136520.4 175238.8 88810.8 0 176520.2 0 249749 190464.4 200283.1 0 229663.5 0 0 195145.2 336369.4 176883.2 0 0 216363.6 0 265836.1 0 144137.9 226481 175317 286282.3 0 0 0 0 0 135564 438163.4 123159.8 0 376994.5 346319.1 305887.8 267936.8 404830.9 0 201340.4 0 0 0 0 0 0 323422.3 0 280006.4 322646.5 0 209354.4 258564.7 232147.6 0 172077.2 0 0 0 0 0 0 319335.1 0 0 96695.9 0 198607.9 63974.1 0 183347.1 0 302349 402258.8 230188.1 272428.6 0 0 0 101167.6 288057.8 0 0 432224.7 0 94062.7 0 0 0 0 0 0 0 0 0 178809.6 369943.4 0 230045.4 0 0 162817.2 132670.9 144244.2 88423.4 0 0 0 0 266054.5 0 0 0 0 0 0 119077.2 206595.7 0 262743.9 269727.1 0 0 235569.5 410208.9 0 201643.6 0 150898.9 423773.7 0 247782.3 0 0 0 0 0 0 0 355209.2 0 0 0 0 0 0 0 206273.5 0 48589.1 255096.9 225458.6 0 0 0 0 0 0 0 155319.8 0 0 0 0 0 215944.2 0 0 0 0 0 188407.2 0 300119.9 0 355320.5 233126.2 0 171401.2 0 184224.7 166673.7 192009.6 0 0 171870.1 496123.4 0 0 0 0 0 106319 0 0 154419.1 332299.3 0 159798.2 0 404600.4 226211.2 251955.9 0 0 202861.7 0 0 0 0 222916.6 279420.8 96790.2 0 0 0 0 0 0 0 0 0 0 293489.4 0 0 0 330005.4 0 0 128462.6 0 0 0 0 0 235905.2 414.1816_188.6 - - - - - 414.1816 188.6 4 414.1994_188 0 391874.8 0 0 845640.2 537059.6 339899.3 648334.9 589984.4 337971.3 591956.6 457512.8 508539.6 965061.7 0 635326 986497.9 486301.5 0 695480.3 200863.9 400442.7 0 0 722884.5 0 0 747546.8 516361 0 657832.3 0 316374.7 0 818024.2 270823.4 868157.2 0 462863.4 756886.6 0 343220.9 580882.8 644687.2 211272.9 370782.7 741606.9 0 143663.3 0 0 155586.1 294537.8 870950.1 544815.6 678590.4 581463.1 745681.4 655571.9 519480.6 723896.6 619104.4 381785.4 445942.3 807341.7 715963.9 414974.3 643350 654114.1 981280 539823.9 742051.9 268355.5 376117.4 152268.9 545111.3 839385.2 232696.4 908619.3 0 736292.3 787194 590595.6 0 118207.4 290313 563186.1 563512 867353.6 477973.7 363992 631852.5 814786.1 0 610121 571338.4 451661 275265.8 105957.2 716214.4 222515.6 467772.7 361574 594718.3 615331.6 362327.8 0 393425.1 405749.9 903272.2 282569.7 716104.4 657284.7 799775 420282.4 597894.8 462516 879704.5 673297.9 415759.4 940028.8 336487.6 444136.3 244930.1 455896.2 511085.4 1012143.3 874743.6 551567.8 427842.2 441319.6 0 594649.2 594078.2 532134.7 959420.4 617279.6 391513 1168513.2 423823.5 747898.7 348609.8 713583.9 822915.4 473434.2 455343.6 214751.7 0 167373.2 0 0 318930.7 474628.5 850647.7 1042903.1 895843.8 564052.8 1321705.8 442583 628914 514175.7 532284.8 438294.7 601291.6 732261.6 1226778.5 497231.5 390747 445938.1 549111.2 652127.3 494536.3 625808.1 429670.5 0 369079 0 489038.9 377985.9 834124.8 487185.5 420917 575383.7 403540.4 538505.4 425159.9 647598.3 508764.5 1036446.7 384087.3 368237.6 632537.6 383191.8 280257.2 343212.2 383506.1 436729.6 445912.5 407287.1 225767 314588.7 645366.4 242011.9 791365.7 940155.3 356407.6 585723 702156.7 275574 300041.4 623601.9 265841.8 475106.8 705890.2 465940 374084.5 0 631991.9 375945.8 614749.1 537777.1 380682.7 0 0 535270.4 582276.6 748101.7 354793.9 670433.4 493240.3 931643.2 820815.8 557724.6 630964.1 0 781509.7 652359.6 805301.8 1015780.4 618424.3 611978.3 0 792239.4 292428 640177.1 283012.3 117126.5 414.1994_188 C10578 Celabenzine M+Cl Unique NA 414.1994 188 4 414.2027_38.4 2142022.2 2434214.3 1936727.3 3233630.8 7293356 13515588.8 4354950.7 7389972.8 26026996 8170745.3 12859818.7 16685344.5 3935083.8 11246247.9 7921635.2 6748856.5 9269174.5 11681783.4 11110842.3 5897087.8 7044104.9 11891006 5683934.3 21032195.6 3123491.4 3323154.8 3893593.7 9277519 11705425.2 13086199.9 16761319.4 9319124 19263420.6 4090114.1 24226689.2 16699138.2 19211996.4 4031647.3 22999545.5 15901526 21085961.9 20046580.7 6814409.8 5454739.4 13576335.5 17587554 8445901.1 19387455.9 3102845.7 2625372.2 4135843.5 4434271.8 7401833.6 5574797.9 14916565.2 4609175 14367040.7 13863961.8 4481883.1 11911934.5 10220383.4 12989035.4 3668106.4 15290309.6 6735790.4 21692952.3 17405992.9 14065183.4 3836242.1 4522970 10562851.2 10345197 11193888.1 4449863 5089841.3 5440540.7 8260410.3 12434737.5 15539028.3 1885002.8 23296748.3 2173909.4 25769936.8 3570572.1 16743147.7 17961470.3 15171150.7 21608031.8 12225490.5 3901740.2 11237181.7 23361141.5 6868279.6 6337969 3735299.7 16244812 5235166.6 3838469.6 5385893.3 3839352.3 2824474.7 2505434.5 1433851.7 7926158.7 11286015.1 12263062.6 7335700.4 4054967 17914336.5 11996976.9 6687694 11320342.7 7381594.2 14937897.6 23437175 4706579.9 12798654.6 8176404 9658304.3 5094834.7 4747088.3 9964494.8 16877285.4 4052162.8 4460813 2963344.5 28668681.6 13871574 21443600.4 11423945.6 9018040.2 24144074.1 17601019.3 15898428.3 7269770.4 21429849 8365364.3 0 5374531.2 19575516.8 15031090.4 5785749.1 3805962.6 14869493.6 17727794.1 3284255.7 5067965.9 6407992.9 3557943.8 3425877 3703347.3 3773234.8 18228375.3 10792000.7 18023495.8 3681357.6 7940763.9 17043003.3 13851432.1 4359732.4 20588351 17561734.3 2801731.9 1935375.2 23560870.4 20396147.4 5735569.2 14405970.7 10355185.5 8856683.6 2656999.2 6373504.2 19744268.8 4229966.3 3813265.5 13289889.1 2689274.4 6112160.3 7177843.8 8511270.2 7807070 9376256.5 13776522.5 10867293 22396900.7 10735249.8 12166758.7 8522062.5 6486804 3955231.3 16099348.9 8713544.7 28271940.3 22363806.7 8567725.3 8964577.2 7782742.5 8280390.7 3001919.9 4354758 2332061.9 1723853.1 6978879.3 9055513.4 12719673.1 8682100.7 15661174.4 12440417.9 18775702.3 7379407.6 12362196.6 10956150.6 14617275.1 9991833.9 2202521.4 7216817.1 18301114.4 23448541.9 3457088.7 12820080.4 18196602.5 12052445.1 4806877.2 4579841.4 8026269.2 22901171.9 13882332.3 2164118.1 8891363.4 9345325.4 22587924.5 10447950.4 5263547.8 6854313 0 6360758 12965749.1 33204043.9 9637486.9 12375934.6 8857896 9004196.5 17478729.5 4076052.9 4032388.4 3310172.6 4847254 414.2027_38.4 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 414.2027 38.4 2;2;2;2 414.2668_244.9 0 615377.6 1652811.9 837382.4 1886636.8 1888647.7 0 991994.2 1581153.8 612544.7 2330937.5 836825.1 0 0 0 1286851.5 0 1798170.2 1320286.1 1763822.9 861601.4 246503.3 0 268111.1 0 1055901 0 271213.6 0 1701421.6 0 2288521.9 1504959.9 0 3922635.1 0 1624192.5 0 0 385023.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554142.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2322404.9 0 0 0 0 0 0 0 0 0 0 0 1612436.1 0 0 0 285077.5 0 463776.1 0 2716759 0 0 0 0 1482136 0 0 571311.8 916696.9 0 225216.1 0 0 0 0 909168.8 745259.7 0 0 0 0 0 0 0 0 0 0 0 0 0 656617.8 0 0 1650272.9 0 0 1005784.1 0 0 0 0 0 0 0 0 0 0 0 0 0 744880.7 0 0 0 0 0 0 0 0 0 0 769063.4 0 0 0 553125.4 0 0 0 0 0 0 1529200 0 0 698573 0 0 0 0 0 0 0 0 0 0 0 0 0 761750.9 0 794963 0 0 0 1118843.1 0 0 0 0 0 0 0 0 0 1792914.5 0 0 1690304 0 0 548600 0 536886.9 0 0 699815.4 0 0 0 0 0 861097.8 0 0 0 0 1209243.3 0 0 414.2668_244.9 C07241 Salmeterol M-H Unique InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N 414.2668 244.9 3 414.2707_180.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121018.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136640.9 0 118871.1 0 0 256698.9 0 0 122117.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160283.4 0 0 0 0 0 0 0 0 0 0 0 0 131788.9 0 114296.9 0 0 0 0 0 0 0 0 98585.2 0 0 0 0 0 0 0 68267.4 0 0 0 0 57399.1 0 0 0 326741.3 0 186535.3 0 298462.2 94786.1 0 0 0 108091.2 105669.2 0 0 0 0 72761.2 0 0 95713.2 423276.4 0 0 0 193041.7 0 0 0 72053.4 0 116577.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94193.1 0 0 0 292954.8 61291.5 148877.1 0 0 0 0 0 0 0 0 0 0 362408.1 0 0 0 141122.8 0 0 0 281159.1 55204.8 0 0 110536 0 165276.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222745.3 0 0 0 0 126322 0 0 475576.5 0 0 0 124290.5 0 0 0 0 74251.7 0 0 97143.2 99473.1 124581.5 0 0 0 0 0 0 0 0 0 0 128671.4 93509.8 0 0 0 0 414.2707_180.6 - - - - - 414.2707 180.6 4 414.2861_185.2 2142173.2 1146675.6 1897765.5 1778780.7 3086910.1 5455442.7 5102162.2 1174676.3 6055467.9 11370254.3 1799830 3147430.9 2014167.5 1189191.9 2595992.5 1739923 1831428.9 5105157.7 7849343.1 3167347.5 4715077.7 6386597.3 4565336.1 1507227 3193582.2 1949938.3 2109739 5197150.1 6081299 3571752.9 2262176.6 1843859 6227121.3 7103589.3 805785.8 4038305 2837359.7 2589245.6 1977826.6 4045451.2 2112100.1 5183490.2 4780695.2 3397351.1 10389236.4 4384395.4 1386264.6 1938978.8 1676174.1 1635708.4 1438090.9 1309953.5 2604203.4 2025779.2 5631624.9 2762985.6 4563180.9 5280806.7 1735590.3 2301307.4 2557712.8 4868397.6 2116626.6 2658583.3 2459676.2 11123954.7 936922.9 4331916.5 1946325.5 6069128.7 3391346 10065717.4 2250458.8 8151142.5 2198504.3 2660806.7 4467242.5 2340776.4 2968403.5 2944702 2133869 2284925 4003304.5 1685728.1 3945579.3 1030172.9 4833381.6 2472073.1 5347010.9 4464424.7 895487.6 2551758.1 817482.1 4533199.8 2175659.7 3636347.9 7349283.3 2496676.5 2346526.2 2084899.4 1434786 1473921.8 1828422 3222555.4 6863384.2 6290394.5 2619548.2 4970602.3 3564352.1 4538328.8 4250744.1 2466259.6 5772285.6 2245616 4611844.8 4410752.9 6067184.2 2134431.6 6135631.1 3441602.1 2364819.6 3093200 2463580.6 1858405.9 3175919.1 4910209.1 2917292 1941875.2 2471580.6 3450240.6 1720820.1 14397869.1 4450238.9 2929822.7 2134114.8 8759888.5 1950923.1 1108583.2 2943790.7 3114807.4 4451250.4 6538013.2 2639140 1823115.8 5987524.1 3265432.6 1928226.2 1881178 1176465.5 1418681.1 1804275.1 1724711 3174195.7 2440026.7 6023316.4 1371877.4 4020855.5 2125556.5 1775701.4 5217236.5 4922524.7 2592517.5 2192879.8 2427406.9 8587340.6 9558971.4 3755283.8 2741017.9 2762865.5 3544891.6 1786851.5 4031723.7 3046681.4 1788512.7 1741950.4 3678174.7 2345536.1 3712882.9 9222681.6 3763348.7 4963605.5 5672227 1594285.9 4775627.4 3837301.8 1019482.4 9313044 3484538.4 2818339.9 1224599.2 935261.4 568245.4 6112382.8 3613842.2 8878903.9 2733797.8 2324793.9 1589148.2 1297385.6 1736645.1 2213836.3 2214337.8 4257398.4 2625229.1 2864428.7 3879303.5 3038899 2427255.1 6898078.2 3479297.5 2284442.5 2548658.5 5219090.7 2140215.2 4343054.5 2287179.7 16630997.8 5904977.8 1933816.4 3435875.6 5051481.4 3594688.6 2232337.1 2150180.1 1645526.9 4482920.5 3691418.4 3572839.8 2923626.2 2713429.1 6916644.8 3750074.7 2388313.1 2947366.9 1570094.8 3046655.4 2763447.6 4381680.5 5458152.4 2640950.2 1918701.5 3266248.2 3521056.9 2244452 2137329.5 1921836.5 2850155.2 414.2861_185.2 - - - - - 414.2861 185.2 4 414.2861_249.7 63884387 64506363.4 60298841.1 50505468.7 53826662.7 59565567.1 52134878.6 55469658.5 63152209 61233527.7 57126788.1 62547737.6 66806468.5 66669530.4 66783496.6 62630862 63290065.4 62548994.9 73524981.5 71398751.8 77637451.4 67805879.7 66612571.1 71744887.9 89766361.9 68623208.6 61744775.5 77422216.2 86348598.4 75401445.5 84647378.6 71115400.4 67941995.3 74461348.7 73199853.3 69099400.8 82814561 90393034.3 64062324.3 39711543.8 40439696.4 40002708.9 44679254.6 41087290.6 42256695.6 40992511.9 39334278.4 36821109.2 38198291.3 37769968.3 38730753.4 43492613.8 35343637.9 29081684.9 58003962.5 58450089.2 58005462.4 70396723.8 81516620.7 62775693.5 69980823 71162675.4 60658727.7 69276585.6 59757347.3 70035099.2 38230387.2 55493932.9 62517511.9 59410502.8 71511834.9 55044020.6 66673850.4 66021410.3 50894764.2 43658160.7 50503043.3 70253467.7 67301517 74142874 83480701.1 54575956.3 77946555.8 53168760.5 38241284.7 42216373.3 53746458.5 44498020.2 85826596.6 59654682.5 71783656 58407395.9 66464608.8 67348080.7 65837609.4 47058303.4 64533147.2 35058994 41634688 45293357.1 57791472.2 50215738.2 45989116.2 64752851.8 56932013.4 62222814.3 62797076.4 60030770.8 56989957.6 65762248.9 59590546.5 57742598 60616530.6 60456143.5 56212309.4 55295612.9 67855513.1 69691520.4 65009577.1 61663795.8 64344004.1 61558293.7 58116109.4 49364389.2 57276099.4 56837380.4 47595795.1 69476518.9 74197681.6 60192869.4 51336516.4 60677905.1 54932944.4 62784757.1 66998107.1 101044588.7 72764023.5 11603423.4 61531775.1 52539498.1 64829415.9 60049988.1 61301135.9 61486810.7 69659899.9 47091916.9 46738875.3 45786292.8 38705429.7 29824319.5 23900172.8 34563886.2 75929750.6 79270737.8 45867793.1 76246995.2 78962354.5 74617049.4 76662142.8 64256575.3 62418244.5 60546390.1 71735454.2 70541427 72955309.8 42339576.3 67970971 63950791.8 59231411.8 62693259.2 64298009.7 53056849.9 64779118.2 43215951.7 55386726.8 58764367.7 64442162.2 67711676 56332967.8 50314485.3 55053600.1 60327313.4 59385981.9 64196137.3 52892752.4 70363722.3 66236350.8 66961198.4 46309254.3 57779967.7 57157113.1 79937641 51550878.9 54795047.2 63271310.5 58299092.2 60673643.2 31749471.9 20825890.4 57317523.2 39978124.3 42828858 61333151.5 68431835.7 58471100.5 57405177.9 56638193.1 58743122.6 63032514.8 79039452.3 76602292.1 64452307.1 65115865.1 71374761.1 61652025.5 60303363.3 46983001.4 64899371.1 71762267.6 65646665.2 57537999.6 51326420.8 48890690.7 46674004.7 67302106.6 47769537 59231740.2 58312331.9 72473904 59269873.6 68453810 64357357 69399251.7 54009510.5 3135181.8 51983681.3 84609891.2 68986144.7 61622663.5 60147596.1 66876768.6 62590290.7 65374460.9 37191802.2 36533282 55460252.8 47092451.2 414.2861_249.7 - - - - - 414.2861 249.7 4 414.2943_236.1 33486313.8 0 7677290.7 6707660.2 0 4517979.5 8218303.4 11400099.6 3137734.9 0 868752.5 4611415.5 1555321.8 8773434.6 7574661.4 1220401.1 0 3648690.8 4153284 18513712.8 13066345.7 2494096.1 8360158.6 6276107.9 3190647 6177451.3 6809024.9 3798041.7 4043756.8 0 0 12478556.6 10178800.4 16265190 25288171.3 9209415.7 8946002.7 5727316.3 2531143.3 4350646.5 9547198.5 4607848.1 7021269.8 10574700.5 0 9957616.7 2716904.9 2246355.7 6904606.7 8442099.7 0 0 10009496.9 10184692.9 15627144.7 0 0 0 6492885.3 1407248.8 3074510.7 14658024.6 970387.9 7347850.3 4043851.1 8703086.6 8062060.1 617513.2 5639857.7 2433365.1 12461128.2 8860364.5 7366069.5 0 9362029.2 8694337.1 5089514.4 7768273.6 18638433.8 14525058.1 10322456.4 17419229.3 4538027.2 7353311 0 3145613.6 370188.5 5615350.1 2929391.8 409880.8 9274049.6 6128035.3 257775.1 0 9523945 19145861.6 22127562.6 8366733.3 7920539 0 3037863.4 6508080.7 6141832.1 3272183.9 15393831.4 12798677.7 3692783.1 7148338.6 7215766.6 10666633.5 4729141.9 3455990.8 4711353.2 3327802.3 4858772.3 4134573.2 9430481.9 5089454.9 7665197.5 3358434.4 5699239.6 5088855.2 3423744.5 6456501.2 4429314.3 45611150 5226011.8 3097506.7 3342302 8393820.8 9135888.3 4559522.9 2885193.1 3718529.6 8097278.3 5221204.7 3577660.5 0 2724401.6 7522525.6 3527133.1 4346770.5 4889903.6 2951146.7 3843162.7 33527805.9 6147518 6455321.5 2991109 0 6844641.2 9964548.4 15339463.3 2571557.7 7319233.8 0 0 0 0 8534079.8 440763.8 4151717.6 3989419.8 2913190.7 4760376.3 18156332.1 5382661 13687802.3 25145798.6 0 2952576.5 7385230.3 1843970.3 7518512 9302983.2 2899286.8 0 8047409.9 8411302.2 574429.9 0 2395644 12517954.4 0 14152626.8 0 8558568.5 2132862.1 5892748 0 3112467.8 0 26411476.1 12731965 7009628.8 387058.5 10516967.6 8955074.4 0 795987.7 5965105.5 5855107.7 1287366.3 0 4917299.5 1882072.1 9339311.6 4085212.5 3221586.4 1110340.3 7231596.2 10398117.4 1321292.8 1484111.2 15963847.9 1855156.8 1763977 2355476.6 2886733 4455849.9 2676900.2 7811276.4 6577459.5 6463357 0 16827741.4 10664349.2 13002588.8 2413441.8 34750130.2 3046969.3 25784199.9 3173060.7 1965748.5 0 3560445.8 2731587.6 17966726.8 2980749.8 4396211.5 3845493.5 2879183 2274413.5 5282287 5549348.4 0 17599620.5 414.2943_236.1 - - - - - 414.2943 236.1 4 414.301_186 594379.7 0 408473.7 290454.4 0 256367.5 403844.4 0 0 0 726190 3614843.3 1113872.2 712051.6 309961.1 916064.5 0 0 0 0 385273.7 238681.2 407121.8 686906.7 0 0 367982.6 0 0 0 0 0 219451.9 339456.4 1283166.6 0 674313.4 0 117917.6 1531287.3 0 4476575.2 272075.5 0 0 197947.9 978506.1 161415 0 282604.5 0 0 140798.3 174350.1 0 0 0 0 1379959.7 2814052.5 751233.6 0 0 0 0 0 0 0 1217849.5 454825.3 0 195473.9 276456.3 1487475 153248.5 152844.7 74558.5 289679 1164201.7 0 0 0 0 0 0 0 0 0 3015097.6 0 1024157.8 0 0 1361873.9 0 1176243.5 178677.5 166098.2 166732 0 0 167603.2 158946.2 2718457.2 0 0 0 702171.4 0 0 0 0 0 0 0 0 3786813 190777 765923.3 0 0 272465.8 582930.1 186788.5 288640.6 0 241373 444205.9 0 0 1925506.4 0 0 0 1864250.3 0 0 0 0 119410.5 0 0 0 216484.5 0 0 268371.9 188684.5 0 0 232890.5 217484.1 0 934925.2 0 0 0 0 0 0 4080581.5 0 0 327497.5 1447759.3 1596790.2 389624.4 208365.5 386783.8 0 329145 1063503.8 4075982 238501.7 181732.3 405439.2 0 0 0 0 458707.3 1000474.5 176951.4 490902.2 248420.8 0 0 1137152.8 231723.8 0 0 0 0 0 0 0 252804.2 0 140335.9 0 126544 68100.1 0 0 129243.9 0 3399808.9 1707123.4 2156906.9 0 1209782.8 1373258.1 0 0 0 0 2899490.6 354985.9 0 85456.3 672230.6 3420556.5 75091.8 35074.3 0 88775.9 766779.9 113846.2 0 0 364444.3 0 215383.4 0 0 19346.8 154217.5 373153.2 453126 2005671.1 0 0 500675.6 150365.9 81337 0 223332 414.301_186 C12158 Myxalamid A M-H Unique NA 414.301 186 3 414.6684_27.4 0 3241748.7 0 0 0 2593552.2 0 0 0 0 0 157874.1 0 0 0 0 2159455.6 0 0 0 0 0 0 0 0 3464066.5 1906189.9 2260030.3 1466412.8 0 0 0 0 1681562 0 0 0 0 0 1780026.9 0 0 0 0 0 0 0 0 3179674.6 4005735.2 3940552.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967879.1 0 0 4785774 0 0 0 0 0 0 0 0 0 0 584093.2 959100.9 3129433.7 0 2431110.1 0 0 1700213.4 0 0 0 0 2699850.1 5023869 3361970.4 1383079.3 3447047.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2341364.4 0 2258535.6 3515759.3 2261345.2 2351420 0 0 0 0 904938.3 0 1042875.2 668765.9 0 3352626.8 0 0 0 0 0 0 0 0 0 0 2911945.8 2345052.6 3474681.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378186.2 0 0 3286539.5 5423818.1 3707764.1 3983045.1 1705201 3375506.3 0 0 0 0 0 0 0 0 0 0 660009.2 0 0 0 0 0 0 0 0 0 1568884 1750499.3 0 0 0 0 0 0 0 1514125.1 0 0 0 0 0 0 0 0 0 0 0 3010362.4 2932707.6 6124843.4 0 414.6684_27.4 C10579 Cephalomannine;Taxol B M-2H Unique NA 414.6684 27.4 4 414.7152_23 0 1579932.7 2530095.1 3895604.3 0 1648897.9 0 0 2804370.4 0 1226466.6 0 4686609.1 1760543.9 0 3071848 2713493.4 4442780.7 0 1012645.1 3441163.6 4565158.6 0 2345930.9 2688599.2 2921719.3 1792548.7 6485296.2 0 1421286.2 2814782.7 0 3443118.5 2697059.4 1189820.5 0 1061257.8 4885154.2 3991327.2 2593861.8 0 645025 0 0 0 0 0 0 2518510.4 2603759.8 3048458.7 3358516.3 3187897.3 3352565.4 3703150.3 4763054.7 2115920.8 1769335 2607026.1 0 2055356.4 0 5322270.6 0 717419 842862.1 0 2576829.2 2070539.6 994226.1 3393645.5 5822738.5 0 2091857.4 3560432 3293876.8 3286791 777835.6 2175547.3 1692108.2 0 0 3414957.1 4992044.7 0 1555459.8 2852519.4 0 3042052.5 2332969.3 1328141.4 1192035.3 2766619.7 0 1498776.8 1751259.2 0 3674052 4015164 0 2692184.5 4685679 3638102.4 0 5027487.5 2745349.1 1886055.1 1017760.4 1951098.9 4169369 0 3754393.8 1311396 3518359.5 2554786 3011296.7 1161949.7 0 0 0 0 2081958.8 3384249 3088299.2 866424 1522878.2 957342.7 1810301.7 1829639.4 0 2027545.7 4103714.4 2567054.6 1449597.2 0 6344933.3 1855373.4 0 0 3298087.8 2565206.1 2359169.1 0 0 0 2083207.5 3707606.2 4706103.9 2810964.7 2307700.5 2522416.3 1972783.7 4560237.1 1111235.9 0 2775260.8 4225997.2 0 3760400.9 3439523.4 1773153.9 0 2172172.8 0 0 3930425.8 2450919.2 2149000.3 1822831.5 2389136.4 0 0 1890451.6 3065006.1 2302247.8 0 1899144.7 0 3180307.3 7397467.2 0 1532814.9 0 3948802.8 1456621.3 3492651.9 0 5050280.7 0 0 0 3437576.6 2041523.4 936757.3 0 2051105.3 2687799 0 1215318.7 2019704.2 3292342.4 5290586.6 1469410.3 4980548.4 0 0 4187618 1718534.1 0 2408987.4 4263557.5 0 2106608.6 0 1055836.9 0 0 0 0 3500651.4 0 670077.6 2161426.9 2797284.5 0 0 0 0 0 0 3063393.1 3007079.7 0 0 0 2121794.6 0 0 0 0 0 0 0 0 2274289.6 0 0 414.7152_23 - - - - - 414.7152 23 4 414.726_35.7 1332342.4 0 0 0 1056655.5 953444.9 465777.5 632329.2 1204945 0 536073.8 2189007.7 588628 1502687 0 1106187 1644854.4 855322.9 0 781785.6 417167.9 1673500.6 945143.9 0 738080.7 0 0 1264967.9 1958009 930728.6 2445752.4 1222585.3 0 721907.5 1035874.4 739275 905136.4 845871.9 2408832.3 2137103.1 547466.3 1263265.6 673390.9 1821955 0 1976082.8 2168724.9 2353163.9 0 0 0 0 0 0 1076788.9 708980.7 1046209.5 746583.8 750857.8 1248116.1 1129602 1550272.6 1057153.9 1367853.3 1123339.5 1436523.7 1342855.1 1711540.7 2038098.9 1245429.9 2597645.2 0 1063392.6 335380 0 0 2006364.1 1119689 1025795.4 1707835.4 574487.7 1286197.8 1435618.5 816926.9 905084.9 925366.2 584497.4 873638.8 2299427.2 677204.3 1227034.4 316506.7 2295205.1 1533283.5 1970007.7 2292763.8 333890.7 0 0 0 0 0 0 0 950700.4 1379654.7 1572071.8 1645774 778477.3 750581.6 746020.3 2211947.6 846956.7 1335010.7 1454554.8 1562223.9 844710 2184531.7 421825.4 0 1232604.5 1010649.8 806915.4 0 1022894.5 676529.4 834880.5 1021858.1 2053162.2 1175599.3 1348493.7 0 1225595.5 1919795.6 1239048.7 2966671.5 1242415.8 0 1221874.1 919438.5 2580933 613618.9 759635.4 467283.6 1103328.3 971358.6 0 0 0 0 0 0 0 2518438.6 905949.5 0 0 0 0 834939 1129231.1 1534498.9 1288240.9 958172.3 0 885027.1 0 1117772.1 1433770.5 835967.4 626402.8 897634.6 1179882.1 0 0 678707.6 1011190 843088.8 0 1739928.3 1369894.4 622269.8 0 1083042.1 1769953.7 0 0 0 668547.8 0 3628475.5 1223482.4 941398.5 1283228.8 942030.4 1897811.6 0 0 0 0 0 0 718738.4 2061353.1 0 625988.2 0 1093537.8 0 1412782.7 1807814.4 2537090.7 723700.3 1094665 821933.1 680104.9 0 0 852478 1795426.4 0 2379825.8 0 0 755612 0 698229.4 0 829859.9 867069 2377659.6 1753205 801561.7 0 0 729570.4 0 2076632.2 0 700341.1 0 0 1130089.2 0 0 0 0 414.726_35.7 - - - - - 414.726 35.7 4 414.7639_36.5 2274934.5 0 0 0 1952500.6 1827371.4 1706146.9 1263904.5 1587923.6 2135946.3 1715859.5 1065497 1256036.6 1479058.2 1802855.6 1262704.7 1412882.9 1834143.9 2257572.7 2529384 1496790.3 1898682.8 1393124.2 1605965.8 1889828.2 0 0 4388989.9 3205270.3 1978722.2 1565221.3 1560617.9 1008599.6 1182462.5 1556987.2 1216765.5 3201505.5 1474934.3 1828487.6 1038999.1 1578803.1 904961.2 1434179.3 1521470.7 1789185.4 1810143.9 2022520.4 1783337.6 0 0 0 0 0 0 1423354.8 1889216.5 1280159.2 1383274.5 2225509.3 2425182.4 2241489.9 3022298.5 2090018.6 1447941.6 3024717.5 2531967.7 1951446.5 1965303.4 3051336.9 3309997.4 2122643.7 1573219.6 1387502.4 2221502.8 0 0 1783528.8 2051319.9 1681535.6 2684954 1624760.6 3388230.8 3035738.9 1187581.5 1036232.7 1502073.7 1166227.3 1896040.9 2244815 1171742 1741681.7 1019651.8 743696.6 1332488.9 1385741.4 1346861.2 1292040.7 0 0 0 0 0 2517060.9 3106316.6 2772013.7 1788407.4 2580145.7 2034510.4 2233719.5 3700702 2563591 2066273.7 2918114.2 1969423.5 2583433 1626200.8 1495416.4 843381.4 1586721.7 2028505 1170695.3 2237301.3 748507.5 0 1880844.6 1265130.1 1652570.3 864951 1104384.1 1702250.3 1856226.5 959180.5 1527092 1292228.9 1767612.6 1061738 1689698.5 0 1492102.8 1285159.1 1244053 1798514.3 1570573.3 1078401.4 1356344.9 1943475.8 0 0 0 0 0 0 1163786.7 1656634.2 1753358.1 0 860434.9 0 0 1539983.1 1090374 1578098.9 1360452 1023553.5 0 3476980.4 1440177.3 1438033 1764582.5 1547419.3 1776322.3 2227033.4 1458953 0 0 1526665.7 2680671.1 2854820.7 1871830.9 2647919.4 2260950.3 1872100.3 1833952.6 956773 1177146 2635739.5 1818409.7 1386903.4 2497872.9 3433235.9 1302732.9 1491115.3 1005405 1344669.8 1843025.7 1830580.2 0 0 0 0 0 0 1937134.4 2381212.6 1632548.5 1853901.2 2159391.4 3435002.9 2065385.2 1409437.5 1749073.2 2266466.3 2014030.2 2556763.6 2291942.1 2711374.1 2092578.7 2127360.5 1623318.3 1425567.3 1408006.1 2471804.1 0 0 2907567.9 2087760.4 1861837.7 2252454.8 1752428.2 1801269.7 1572401.2 613814.2 1023646.2 1473817.1 0 1136097.1 856606.5 1444247.3 892063.4 1359015.5 2959471.5 1071704.5 612972.8 0 0 0 898110.8 414.7639_36.5 - - - - - 414.7639 36.5 4 414.8046_23 43368459.2 8729047.5 24687715.3 24720837.8 44302716.4 42773714 48864858.9 40053414.9 43726814.6 41260316.9 52593105.8 48913390.7 48922112.7 44465320.4 50930127.2 49959429.8 47492341.6 39829777.7 47155120 45938469.6 50817690.2 45026290.4 45986474.6 52051149.2 50732463.2 23726757 22828192.6 36320984.8 46869803.3 48991602.6 46884595.3 41886999 49949611.5 45264599.4 50043003.1 48120384.5 46533625 48726559.7 43418995.8 47466702.6 54514342.6 46267035 47537307.9 42506148.7 39047252.5 45765445.4 43080144.5 40374003.8 22381763.2 22421745.9 8085976.4 10469344.1 22563455 19220245.5 45908021.4 51336021.9 47323176.6 47384992.5 49282190.3 44020559.3 43558164.4 45890355.5 48799449.7 45422504.8 47253892.4 47804736.7 45247276.3 48889452.6 48161743.9 45254267.4 44769580.4 44130710.3 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13723421.3 28987480.4 14148734.1 0 0 27915717.2 0 14211867.8 0 0 0 0 0 0 0 20600142 0 0 0 0 0 0 0 12957550.5 0 0 0 15410015.7 0 13196759.4 0 8031993.5 0 0 0 0 0 0 0 0 0 13457.7 0 21808475 0 20261976 0 0 0 42530.7 0 0 0 20348629.9 22223668.9 0 0 0 19954758.7 0 32663830.6 0 0 21176931.7 0 0 0 0 0 0 0 0 0 458066.1 22037081.9 0 0 0 0 15747832.6 0 19770941.2 0 0 0 0 0 0 0 0 31068142 2176020.5 2213412.5 2215623.7 2243222 2233622.6 2226486.3 2223972.1 2203602 2178942 2180551.4 2224776.9 2243668.5 2374215.6 21747172.9 2235946.2 56432977.1 2217937.2 21679621.3 2378423.5 0 2229252.1 2215737.8 2217325.1 2294093.1 2200967.5 2211208.4 2214388.6 2191109.7 2210265.3 2203377.8 2194345.9 2601993.1 2201850.6 2209734.5 2585804.7 2175414.1 2207150.6 2215326.6 2165359.4 2210020.3 2371103.2 2206587.7 0 0 0 0 0 0 0 414297.6 381366.1 394535.1 399054 572007.8 494355.4 404920.6 397208.9 453085.8 404507.1 39743185 1045935.5 413171.9 621149.8 378892.2 18052631 414348.8 18419685.8 405995.3 456569.8 0 0 393744.1 425777.1 18113358.9 472192.2 431407.4 18924604.6 404972.4 17954540.3 391617.9 431193.1 432401.6 0 416716.6 0 27819413 411004.7 374219.1 388076 412946.4 33178492.9 442778.2 15342390.6 411291.5 0 0 0 0 0 0 0 0 0 0 23851930.9 0 0 0 0 17641583.9 0 0 34762416.2 0 17748954.3 0 17054394.7 0 0 0 17074341.1 0 0 0 0 0 11708283.4 0 0 23020373.3 0 21642256.1 0 0 0 0 0 0 0 0 0 0 0 414.8335_20.2 C04367 3-(35-Diiodo-4-hydroxyphenyl)lactate M-H2O-H Unique InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N 414.8335 20.2 4 414.8405_22 2759104.3 14512808.2 0 28769697.6 2823702.6 2718110.8 3535933 2784151.2 2674745.5 0 2703166 2732721.5 2735236 2731885.4 0 2690901.3 2773318 3869114.9 0 2681048.6 2788731.2 2697548.3 2711551.9 2713996.9 2693609 27453031.3 14775383.4 3499173.9 25900754 2701484.5 2684584 2702515.9 2985400.9 2729406.6 2705379.6 2721470.3 4408989.9 2679080.3 2721248.6 2770936.9 2690704.6 2718173.8 2689565.5 2717831.9 0 2796242.1 3134549.7 2708206.6 38279243.1 26484796.1 19362774.2 10314383.6 15141674 0 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0 17667825.8 0 0 20243175.1 20868881.9 26902191.8 19209887.4 0 744196.5 0 0 0 11232388.7 13314301.4 0 21264.9 0 0 0 20116460.1 0 19770843.7 0 0 506225.8 0 256199.8 0 0 0 0 239309.5 0 27542943.2 0 472752.4 0 14062700.9 1496887.6 1691708.8 6305650.7 13827950.1 7939613.7 0 29263129.6 0 0 12871044.2 0 0 0 6837957.4 13150519.1 0 0 26733846.7 13277477.4 17982426.7 0 12361748.5 0 1353776.2 1382155.7 28120822.5 16596338.3 13943171.4 0 7726703.6 12767299.4 7681955.2 0 0 11648633.1 0 16496448.9 15429690.1 0 28773148.7 0 0 0 0 6710814.5 5602340.3 0 0 414.8405_22 - - - - - 414.8405 22 4 414.8492_23.6 0 7231438.7 0 2224991.1 0 0 0 0 0 0 0 0 2201726.9 0 0 0 0 0 3890522.5 0 0 0 2032197.1 0 0 1334491 1791454 0 0 0 0 0 0 0 0 0 0 0 0 1675108.9 0 0 0 0 0 0 0 0 1233394.3 2421724.1 5000810.4 7960105.7 1649468.7 1774542.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099372.2 2132345.9 0 0 2418316.7 0 0 0 0 0 0 0 0 0 2471559.3 0 0 2346902.5 2511201.5 0 2595764.6 1585851.2 0 1896816.7 2079282.3 6510939.8 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1206190.3 3076602.7 1140555.3 1899282 2571042.7 2295740.9 3385962.5 4259323.8 2528829.5 4125786.2 2007255.7 2269040.9 3213193.3 2188200.5 2280484.7 863992.1 1566367 1281066.2 823683.8 955400.7 905199.2 2540206.8 1672096 2584111.6 1089918.8 2630873.1 1215428.1 3401706.5 2015571.9 2845253.8 2659808.2 1321486.8 4165766.1 2095513.9 2166243.5 1655764 2122215.1 2135157.4 2417083.2 2636596.5 1629178.4 1219972 847625 2643529.2 3719420.6 1999560.9 3268415.7 2423812.3 2626191.7 3476734.6 2613688.1 1522433.6 1539378.5 2128923.6 1589030 1547508.9 1331110.3 2168728 2707934.7 1557583.6 2929656.2 2220315.7 2240968.6 3226083.5 929843.4 765502.9 848032.3 730905.5 180583 735124.9 2476083.4 3493381.1 2569151.6 2625699 2396723.9 2249690.2 2696381 1670207.3 2275880.5 1696610.3 1801577 2683870.5 2780119.4 1806496.4 2770778.2 2932969.5 2979156.6 2590744.2 1822931 2985455.2 1215339.8 2618031.7 2522040.5 803009.1 1947178.1 1998439.3 1772616.7 2028218.3 1860810.9 2733945.7 2803789 2178826.8 1466764.8 2776672.3 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511150.5 627485 526242 423371.7 503001.3 474188.2 0 520174.7 666740.9 459526.3 0 435306.9 556318.4 201049.7 322661.3 361540.3 0 334248.7 450762.3 534128.7 0 1842219.8 0 2340790 0 0 446932.8 455613.3 430327.1 0 324599.4 676921.8 404207.8 373330.5 518938.3 488587.7 0 542553.1 568340.3 499658 0 396701.7 720411.7 475250.3 288946.5 473132 0 2697768 0 466361.2 472155.7 549121.4 459895.5 411667 254643.3 0 347356.6 327816.7 348924.9 326780.2 397134.5 486697 207705.1 391866.3 0 0 349410.3 0 0 0 0 414.8988_49.6 - - - - - 414.8988 49.6 4 414.9409_30 4250336.7 0 1949259.1 879452.9 3696472.6 2152063.5 4678002.7 2891967.6 4199363.4 4382477.7 4197866.9 3075125.4 4438576.1 4305876.6 5512786.8 5458311.1 4510916.5 4286157.6 3714094.3 4240155.4 3621196.8 3835235.7 5411861.8 3534831.9 3691198.4 1015560.6 758335.7 4136248.6 2119225.3 4306262.1 4148583.5 4390624.8 4430194 4668618.4 5027458.8 4979588 4503123.8 3994773 3420631.5 4863219.2 4726375 4293253.5 4930117.1 3210294.8 3896079 3193210.3 2944521.7 3285045.8 1786535.9 1810781.6 846585.2 0 0 0 3971980.8 5189947.5 3260824.1 3969014.5 2935380.3 4321549.7 1712435.4 4506452.7 4016469.6 4413173.8 3104326.7 2856189.2 2615208.3 4701908.6 1168021.7 3750787.9 4215467.7 4457382.1 4453728.9 3760652.4 0 0 2921266.4 3363688.8 3878373.9 3676819.6 4228204 3014285.3 1460334.6 5317383.4 4918155.8 4656337.7 4815953.4 4237871.3 3734144 4462433.1 3852483 5540814.2 4046444.4 4116632.1 4647733.5 3983125.4 3490965.2 409850.4 177607 0 0 196109.7 290050 3306263.2 1563080.2 3142121.7 3375779 3555618.3 1524955.1 4323680 3703654.6 4043348.9 3332570.6 4608989.5 2831367.5 3452583.5 3140762.1 4706947.8 4295624.3 5713408.2 3998331.1 2932211.1 4436267 229525.7 3890522.3 4676562 3480008 4216575.4 4419167.7 2921665.1 4667739.3 4517992 3991731.8 3943434.2 4758282.6 4303676.6 4586514.8 0 4085360.2 3702453.1 3963704.7 4110132.1 3823493.4 4917417.8 4500962.5 4671188 3942971.4 4169025.2 0 1318342.7 1172524 3496552.9 4333923.4 3559883.3 3093972.5 5327107.7 4253868.3 4583334.6 5041359.5 1795655.3 5046121.3 3829117 5630654.8 3967382.7 3938716.9 2878471.9 4879651.6 4073505 4647837.7 4785651.4 4032964.3 4345759.1 4288892.7 3349672.2 1719823.2 4462552.6 4828976.9 3047261.8 3693435.9 3492436.1 4595491.9 5010325.2 3894091.6 3645277.9 3781675.4 4139844.6 3646118.9 4662699 2944488.2 4877543.3 4146875.5 3862257.4 3635003 1866635.1 3655077.1 4715925.1 1509195.9 2651763.7 0 1344749.9 734174.6 603893.2 4438671.1 4311736.5 3217349.6 4697611 5296560.1 3036413.6 3219490.3 3429583.6 2941495.2 4952873.1 3059479.8 3839215.6 2922313.9 4481085.5 3699243.5 4658887.2 3412775.5 3150120.9 4406723.1 4288311.9 0 0 4426781.4 5128116.4 4830054.4 4312292.6 5275746.3 3152751.8 3071973.7 4499829.6 4507165.1 4402079 0 4254829.8 4132830.1 3923519.5 4203490.7 4184149.5 3784908.8 4437131.5 5261298.2 659252.6 2131382.5 1262878.2 4091618.1 414.9409_30 C18437 Teflubenzuron M+Cl Unique NA 414.9409 30 4 414.9879_41.9 0 971310.8 1429360.7 1500147.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366878.5 2825747.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2246354 2270527.6 1198513.2 1343362.5 2413964.8 1392580.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1845607.3 3358603.5 0 0 452776.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2228641.2 2405546 1240567.5 698579.7 3480089.4 2435195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2461492.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1774737.1 2321306.3 1914978 1505011.7 3242824.7 916712.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1359729.6 1214361.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2472205 2881684.6 1419757.6 1255451 1663805 2474383.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851656 3361726.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236699.5 1399669.5 2016859 0 414.9879_41.9 C16618 6-Thioxanthine 5-monophosphate M+Cl Unique InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 414.9879 41.9 4 415.0346_256.4 1111226.7 2566989 2540193.7 2082231.7 4685988.4 3864703.4 3301971.4 2118217.7 1358663.9 0 149896.2 3194559.6 865314.6 2395420.7 1236507.4 894936.1 1245325.2 0 525054.8 0 2425278.4 689550.5 3168029.3 419326.4 1772372 1699587.8 1483717.9 718230.6 105286.8 97227.7 353916 99184.6 1353724.8 0 4217801.2 101230.1 207383.8 0 1808800.1 0 2470473.7 0 0 0 0 651261.9 0 3475488.1 0 0 0 1474980 2645741.6 2607911.7 388217 0 0 1197142.3 350940.6 1050344.8 987564.1 0 0 733407.2 382911.8 805313.5 207679.9 0 1108254.4 0 10765922.6 0 527837.3 489490 0 3665622.3 76280.9 226686.8 4306274.4 1751269.9 882647.2 145200.2 0 175396.1 133038.3 246897.8 2989801.3 3331889.2 0 2589845.3 0 0 593593.8 2646921.4 1361370.5 4030641.7 2175023.7 0 1720208.2 2317399.6 1205677.9 28451.8 0 0 0 1288572.8 5111203.8 2721930.9 0 0 1204891 1455697.3 0 959.9 0 2439116 6321368.9 0 330808.2 1553030.3 110589.1 1981006.5 1076712 0 1203346.2 0 2097347.4 2321504 1889550.2 982140.9 174957.9 3816540.7 0 808084.5 3127071.5 504634.6 5277656.4 2338558.8 1464072.3 1428544.8 1854517.1 399278.5 1450.8 21147.4 2900603.1 0 0 1098533.4 1204587 0 0 1181613.7 711758.3 1325093.4 902235.6 19553433.3 628076.6 0 0 0 1043619.5 745581 797942 0 0 0 1058530.3 0 1035201.1 1015284.2 844805.4 1062607.5 1072173.4 0 0 0 0 1161217 0 613483.9 0 0 0 0 0 0 0 0 565666.6 0 813406.1 0 0 0 0 742561.2 674976.4 1296214 702619.4 841658.2 0 0 0 0 0 2063549.3 0 5500319.2 256427.3 0 0 0 0 0 0 551224.3 0 542712.1 420477 1085582.5 0 0 601620 0 0 0 0 0 0 0 0 2028806.7 5866835.8 0 1135575.9 5250693.9 0 989470.6 0 0 828371.3 0 0 0 0 0 0 415.0346_256.4 C16201;C16202 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate 2M-H;2M-H Multiple NA;NA 415.0346 256.4 4;4 415.1958_38.1 429030.1 0 0 0 637504.4 2390363.9 2839708.4 0 3752985.3 1609777.5 2734936.6 2448721.7 1474310.2 1274721.4 0 0 1921746.5 856827.8 1239387.5 0 218208 1273993.6 1021740.1 3016885.4 0 0 0 1451135.6 1502419 2051771.2 2615266.2 1244724.6 3109825.4 0 4355284.2 2988917.1 2955038.2 1403610 3025961.7 2541586.6 3180152.6 3223384.6 865850.8 717922.1 2121351.9 3132329 679465.9 2421106.7 0 0 0 0 0 0 2270085.4 2701454.3 1735767.2 1536091.5 1110058 1120179.5 1143664.2 3622796.1 2093886.4 2301346.2 1403979.8 3354425.7 3214901.3 1761222.9 1268329.1 697544 1671242.2 1429500 1700577.5 739903.3 0 0 845216.9 2349387.2 2525805.5 583611.9 3420305.3 0 4523351.5 0 3203367.5 3157187.3 2117264 2976765.5 2043063.5 591557.2 1696317.6 3069795.7 0 817979.5 0 2271184.9 742747.2 0 0 951144 0 1163359.4 1106916.5 1475719.7 0 1348375.8 1112934 1050527.7 2462138.5 1968280.1 1473313.3 3066275.5 1907196.8 3167836.4 3369216.1 891056 1428397.3 1705082.4 1400603.4 1026360.5 1038307 2199033.3 2527620.9 0 682913.7 0 5943686.2 2836567.9 2754507.7 1525571.4 983567.7 3934413.2 3005453.9 2638556.9 944534 3844218.1 1908933.9 0 937908.1 2756937.7 2242932.2 1223026.8 0 2205282.3 3216542.6 2039007.6 1555680.4 1542977.6 1691951.1 766079.2 0 509433.2 2854553.1 1805217.2 4466848.8 756697.1 1398873.5 2614234.9 1290343 2730536.9 2571471.1 3004403.1 619521.7 0 4616644.2 2702700.9 1196037.6 2532974.3 2043078.3 1568521.7 0 1047047.5 3254488.8 999229.3 0 1584301.1 1097784.3 2814735.1 1969398.4 0 1935387 2100827.2 2885908.8 1613499.6 3602062.5 1316580.7 2616472.5 1254708.5 1162511.1 681448.3 1628172.3 0 2865912.2 3749353.9 1883085.9 1773172.3 1341104.3 1190644.2 1178428.9 2618818.1 1862528.3 0 0 0 2182785.8 1324961.1 2349283.7 2449837.9 2637156.8 1289982.4 689257 3130634.6 2986865.8 1057669.2 1478012.3 1114850 2894486.6 2817809.3 716947.9 1636720 2580936.5 1748364.7 0 1229044.4 1879565.2 5331098.5 2443407.7 0 716967.8 0 2717693.4 0 930957.6 0 2166652.2 1348594.6 2315214.3 4968855.8 1332472.2 1303042.1 1445863.7 1953953.8 2143465 509268.4 0 0 0 415.1958_38.1 C07310 Spironolactone M-H Unique InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N 415.1958 38.1 3 415.2078_243.6 1992268 2012077.2 1843309.6 1525162.3 1780538 1626046.6 0 0 1899106.3 2035645.6 2607362.2 1292547.9 1770042.9 1712130 0 0 887143 1368042.4 1672067.9 3136242.6 1623602.1 2149174.1 1572703.9 1403124.8 0 0 0 1144753.9 0 2494804.8 1077320.3 1286111 1034404.1 0 1156424.5 1212069.9 1928052.3 2546863 1029399.6 1964265 628803.7 1875766.7 2643571.5 0 1620002.9 1754452.9 2452956.8 1081346.2 0 0 0 424679.4 0 0 1393243.4 1162072.8 1212900.9 900913.3 1628693.6 1548607.3 1704574.7 1459023.2 1196638.1 1364645.2 2093810.8 1707355.1 1276661.1 2461051.8 1310647.7 3171602.1 1824051.5 2207220.1 2383918.1 1750210.1 1029769.1 1135806.5 1634171 2416729.2 1113275.8 793254.4 1870105.6 1950442.7 1585933.2 0 1814270.2 1292066.1 2261161.5 2347993.9 2020992.7 2213571 2940951.9 2314333.5 1979669.8 2310388.1 2036497.2 2251414.7 1451704.4 1210000.4 1589429.8 1495064.7 782762.4 698023.2 1106768.6 2130234.3 0 1892477.3 1573507.3 1663312.8 2125175.2 1594211.4 2864055.3 2535473.1 2498560.4 2864972.4 1836495.5 1333548.1 1756577 2425335.3 1887404.1 1874803.8 627128.7 1640196.6 1705985.6 1553619.4 1434737.7 0 2199671.9 2191409.2 1873143.6 2427738.6 1482680.7 2476933.4 1610423.1 1813103.3 1507548.7 2825924.4 2209026.7 1633573.6 1645872.5 2250819.6 2076253.9 996206.9 1129538 857192.5 1676924.5 0 1460676.7 1282025.7 1213501.2 1072043.8 1958953.2 1118190.8 1785898.6 1705119.3 2025324.8 2787786.8 2176615.9 2154318.7 1735612.9 0 1829863.7 2128685.7 2273778.1 0 1658476.3 1883289.6 2339720.5 2595353.8 1902560.2 1925735 0 2581553.6 2053328.6 974826.8 969111.1 1486380.2 1920379.9 2480141.8 989771 904680.4 1856492.5 1530756.7 1642269.5 2539408.7 1417276 2501279.4 1809368.6 2193067.7 1898833.9 1768780.7 751233.3 1724384.3 1243541.8 949619.3 967754.7 1550586.2 786581.9 0 659104.2 952245.8 1102889.7 858027.7 1672263.4 1579188.7 1584975.6 1732140.3 1693127.7 2090445.2 2115754.5 2489408.5 1399756.5 1539566.5 1232048.7 1248874.5 2099324.5 2123740.1 1989696.5 2055583.3 3707735.8 2255307.9 2204434.8 1514191.8 1136417.6 1054415.8 0 1300893.9 1737496.4 2210681.7 2083326.9 3254139.5 1981099 0 1755390 2000861.6 0 1712139.3 1032719.5 1123102.4 1616635.4 1844317.4 1151969.9 1762408.5 1590039.6 975604.7 1679488.9 0 0 415.2078_243.6 - - - - - 415.2078 243.6 4 415.2143_41.1 2774775.8 2025308.8 1824447.7 1983783.2 6268061.3 4154968.7 3520476.6 2602840.1 5161873.4 5658671.2 2323701.8 5544371.2 4158337.3 4142585.1 2197284.1 2648450.8 3902182.8 7718194.5 6467323.9 3754203 2779084.2 3203598 3275657.1 8604410.1 2072448.3 2028227.1 2125916.9 5501808.8 3389690.8 2297498.9 4655203.2 3517258.7 3950922.3 2833107 10270832.3 3890408.6 9712221.6 2335385.1 15473425.2 6312305.8 4898514.2 7290871 2268986.4 3189087 5840783.8 6420707.4 3294269.2 11818321.4 1854897.7 1872211.3 2675476.3 2201500.6 3232279.4 3040799.3 3442115.7 0 4463171.9 4926923.4 1847484.6 3139399.7 4259850 5082889.2 0 4635314.8 4834578.1 11218689.2 8036118.4 7255045.9 1372436.9 2289403.7 4136194.9 4781941.2 10393069.9 5995239 2719635 3236695.4 4660891.7 11266965.8 3631796.6 1878745.9 3805787.3 2075849.7 6688452.3 989614.4 4896743.2 8485022 3701387.9 7333182.5 6765032.7 1939113.8 5635688.4 2974748 4443446.1 6133693.5 138476.4 4810797.8 3970932 925658.8 1546940.1 1649219.6 2097352.6 671315.9 801554.7 1890503.5 6003325.6 5248683.9 1136706.2 3066277.2 4346265.5 4669093.1 4195756.3 1515727.8 5161369.6 2250395.8 6810080.3 5413342.6 3874598.9 2095488.4 4635845.2 4896914.5 4500271.7 2360472.2 7830088.4 941663.5 5624981.8 2426061.1 7859599.8 6064088.7 5270816.6 4241794.8 13246449.2 6030649.1 11073796.4 3532672.1 11487311.8 6037468.7 1625402.6 0 5084343.5 4895184.3 3851211.6 6853438.1 3429159.6 7263778.4 3599242.4 2989652.7 1575662.9 1717678.5 2478743.3 2457142.1 1745536.4 2056374.1 12314265.3 3131146.1 5948607.7 8070255.4 1548008.7 4257458.2 3446479.8 0 7206527.5 8208799.9 4654480.7 1826162.9 5835160.8 7883938.3 2043069.5 3580882 3483540.6 2609366.7 1767910.6 4096917.6 6475471.8 1731094.7 2135445.1 4848412.9 4920273.8 1955562.3 5338980 1144476.9 4000698.7 3192909.1 3859780.1 4724398.4 6170101 2883320.1 4003412.6 4871228.9 4839566.8 6921779.2 7859284.4 1973175.6 15969799.8 6648388.4 3399677.1 2403440 3670682 3368598.1 2600783.2 2372783.4 1439490.1 1500960.8 3034341.8 773953.6 4446831.5 3329934.5 8847667.1 11656283.6 4023540.9 2908256.4 3437862.3 3794500.2 6368031.7 4054175.7 2179529.1 2842265.7 5281872.3 9244476.4 2279550 3695613.9 5061812.5 8250775 947188.3 1303685.6 0 4835120.1 4450213.2 1919615.4 1521162.9 8105440.1 8948798 8781623.3 2749520.5 1359596.7 0 2696053 6438693.7 6220343.3 4282658.9 11047386 8025505.7 5380226.5 5293992.7 1775798.5 2044204.2 3336887.9 3623145.3 415.2143_41.1 C03019;C05730;C09058;C09075;C17029 Phorbol 13-butanoate;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;Ajugarin I;Clerodin;3-Deoxycaryoptinol;Nigakilactone C;Quassin M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 415.2143 41.1 4;4;4;4;4 415.2155_187.2 0 6015255.3 6074484.7 5163256.3 84171.1 529026.9 0 929161.1 0 0 3796073.7 505535.7 370666.4 334369.7 245815 440610 0 309653.1 4115721.4 0 680093.5 113563.2 182160.8 2956271.5 368778 5835749.4 6339253.3 1665277.8 324270.6 4043252.5 1002723.3 0 3140741.5 405775.2 1282497.6 3313052.9 2467186.3 356088.2 320959 72589.8 0 526960.3 0 317532.1 0 104085.3 307168 43487.8 7510496.8 7828348.8 8866275.8 6177794.4 6488369.2 6497462.5 501526.6 0 370596.2 115626 0 302698.8 122919.1 2578856.6 0 196613 158621.8 349224.4 245672.4 531515.9 102582 597965.6 3073963.6 153815.6 107544.1 226085.1 7322938.8 7347003.1 442415.1 353937.8 472568.2 900036.8 2644543.4 833481.5 108172.5 0 838822.5 121556.7 99602 145790.8 670409.2 296448.7 193277.8 2914801.4 1057543.9 413242.5 0 198438.4 385726.9 7094395.3 7032727 7797291.1 7426504.5 6819173.3 6770047.8 48477.4 369938.7 949084.9 468304.7 211915 0 93704.1 532901.4 674508.1 246863.8 223866.8 2887055.5 357228.3 4259090.4 4812928.5 720915.9 260294.5 33121.6 4470796.8 380927.4 6671724.5 0 0 151879.3 52516.5 1796226.1 0 0 2332394.4 8279.5 0 213250.5 2501195 648242.3 0 64132.7 114035.3 847674.8 0 478414.6 1012804.8 302838.3 0 7476583.3 7968466.9 7024102.9 7256331.9 6163925.6 6730398.8 51509.5 4403676.1 363182 0 302522.3 425344.1 543305.8 0 159000.9 431592 1534845.3 0 4706075.6 0 100232.1 91470.3 2931696.2 595053.7 0 228770.4 0 6406481.4 6569210.7 2641904.7 1894994.4 0 575284.9 56346.7 427306.2 214267.8 458237.4 689292.2 380185.8 338241.5 215102.4 659298.1 419203.6 202050 102016.3 1092193.2 499921.4 419698.7 615237.2 4448.6 8035141.1 7760351.8 7819055.8 6530765 6179229 6138181.2 483475 0 79797.4 54339.1 69347.5 805531.4 207204.4 2181878.6 633686.8 106018.3 105083.5 422458 236536.6 428223.1 199425.6 69921.1 428838.6 123951.2 81448.3 292637.6 6940925.1 6656775.7 0 833779.7 5331184.4 690401.3 617269.9 783675.6 812178.8 448984.6 397304.2 0 0 380811.2 57853.6 327183.1 3906228.9 310394 215399.3 352067.1 714893 7298068.2 7319860.4 8117266 0 415.2155_187.2 C08179;C16951;C16969;C17847;C20035 Methylprednisolone acetate;6alpha-Methylprednisolone 21-acetate;11beta1721-Trihydroxy-6alpha-methylpregna-14-diene-320-dione 21-acetate;M-Predrol;Deoxyschizandrin;Hellebrigenin;Bufotalidin;Magnosalin;Arenobufagin M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 415.2155 187.2 2;2;2;2;2 415.2253_180.1 753680.6 0 299004.6 0 442275 465733.9 0 0 632530 743751 370324.8 626197.1 642331.3 446620.6 0 0 173837.4 0 1178710.1 574303.9 510195.6 65780.1 461656.2 195508.6 671782.5 0 0 600255.5 0 0 255509.1 434915.8 506079.3 0 1036535.1 517424.2 249543.9 859146.1 485443 414177.1 481711.6 418353.4 383379.1 0 699062.4 479422.6 449988.6 323779.1 0 0 322210.5 226595.9 0 0 435319.6 686751.5 475820.4 520463.2 0 309072.1 585040.6 577118.8 0 1063672.4 666916.2 305844.9 448103.7 409774.1 287323.7 482541.9 499464 360554.2 389664.8 390258.7 0 0 270223.1 628296.6 457996.6 894825.5 947592.7 0 424834.8 0 566014.2 437752.1 725944.7 423983.6 757657.2 217357.8 575317.3 967319.2 1031374.9 418355.3 0 443189.5 0 228510.8 192719.6 234166.7 233738.2 180067.6 183417.8 247954 659018.3 354340.4 355671.5 573712 545937.1 719502.6 374433.4 576424.9 438261 388892.6 558750.6 727763.5 482431.5 435886.7 580897.3 537714.6 412803.1 556343.2 714953.4 184660.9 408031.5 0 685294.6 516995.8 450313 466966.5 588045.1 1379647.3 472398.3 913291.3 566226.4 0 0 0 457670.1 656482.7 0 799494.8 0 563238.3 481463.8 0 214904.6 0 165512.6 315773.3 0 295945.6 283895.7 0 872219.8 418927.7 0 341336.3 0 0 398904.7 949383.5 0 0 545756.3 1232811.7 412442.4 327970.8 755811.5 587563.4 0 448839.5 317954.8 295785.4 0 486430.8 0 405294.1 480485.4 354732.3 629806.7 520079.6 343841 539295.8 330554.5 352042.5 888246.4 686249.7 341688 372732.1 434709.9 0 431770.4 475368.4 973200.2 315878.1 337842.5 0 410957.7 271607 194573.5 192334.6 0 0 484170 499803.8 265841.9 590497 536483.2 0 776400.3 663980.9 542506.2 385686.9 326773.2 535724.4 598304.8 284782.7 740230.8 492115.6 462145.1 252709.1 203448.4 215183.3 0 600375.3 555727.8 1143936.7 0 867070.6 358370.3 0 640215.5 0 0 787694.2 511673.1 696639.2 264659.2 0 422691.5 533886.1 515288.8 0 0 0 0 415.2253_180.1 - - - - - 415.2253 180.1 4 415.2697_200 0 1403354.8 2042475.5 1988408.2 1035639.4 680256.5 0 0 935145.8 1078999.1 1805075 1269969.9 749636.2 1329539.3 0 0 1235442.1 0 0 0 1049919 1551264.7 1343562.9 2516091.5 0 0 1741759 0 0 2850205.5 0 616015.2 3110172.5 0 980345.7 3141026 2460255.3 753795.1 1055003 1031083 1199809.6 913830.5 1110569.9 0 1216931.4 1276321.1 771859.6 1191587.3 1511444.7 1721333.9 1928814.5 1938859.5 1556190.5 1615812.4 1240425.9 0 1484843.6 1467081.5 0 1246051.9 1261973.6 3171523.1 0 1640233.1 1101770.1 1223038.2 1075926.3 1117404.9 1119530.1 1352542 2992508.6 1539886.3 847095.5 927611.1 1368169.7 1690078.5 1233334.7 1018662.5 1116175.7 992411.5 3059004.2 685121.2 0 0 830968.1 0 0 0 1308860.1 1084853.1 0 3677699 1457270.8 846097 0 1085718.1 0 1714652.7 1547019.6 1467419.1 1629978 1952870.3 2196686.9 1125377.8 0 0 1013101.2 949744.6 1400710.5 1252157.5 1347762.9 0 757465.7 1368303 2688454.6 1001695 3106829.7 2664495.5 951740.3 1115775 1404892.4 1381514.4 0 1819471.6 1019376.2 0 1000197.5 0 2197244.2 1135217.6 1031292.4 2003782.4 1023505.2 898591.5 1389105.3 3121542.1 0 253168 1195338.8 1237120.9 830151.2 1116995.6 974899.8 1377651.4 1456503.4 0 1819410.5 1885317.2 1481919.6 1769407 1761412.1 1605580.9 1655169.8 1300188.4 2340165.9 1863861.7 872904.4 0 0 0 1211809.7 1098547.6 1182677.7 0 2101737 0 1138752.9 1065950.8 3446513.9 1456916.7 0 1213005.6 1195906.8 2028223.8 2137927.1 1027025.1 1554618.8 1093216.1 0 1318115 1519173.5 0 971053.1 950399.7 999734.8 1018455.4 1383067.9 470523.9 615441.4 1212875.8 844649 0 988027.1 1375284.4 1327807.7 1105140.5 3104881.4 1704602.3 1897666.7 2299403.5 2223423.8 2090191.7 0 0 1230134.3 0 846210.3 1496909.4 705501.1 1030962.8 2087543.6 839455.9 0 1461305.7 0 698140.3 0 0 933419.7 1506751.6 848586.3 1371933.3 2123168.6 1984069.6 0 0 2453321.1 942614.1 0 0 1105379.8 0 659719.4 0 0 451566.7 1410750.7 1447090 2671872.4 1282573 1226994.8 0 980650.6 1344831.4 2071559.3 1866081.6 0 415.2697_200 C17989;C17993 Istamycin A3;Istamycin B3 M-H;M-H Multiple NA;NA 415.2697 200 3;3 415.2887_249.4 15324160.4 18281936.2 16228015.2 13666965.3 13465444.1 15555057.5 12313854.5 14179127 16430516.6 15679510.6 14737664.9 15893343.7 18132299.2 16783462 16350030.1 15869152.6 16710235.1 16254636.7 18756243.8 19395395.8 17461485.5 17120448.8 17015235.3 18436381 22162969.3 18151914.3 15959755.1 21439877.5 24297320.9 19546896.7 23564655.3 18217749.4 17441620.3 19341371 18135191.7 17512756 21319057.6 20931200.3 16860401.3 10133181.4 10903335.2 10560119.7 11210236.9 10982794.8 10896221.8 10711047.6 9888233 10658909.9 10313580.6 9971582.8 10309385.1 11355481.8 8059251 6136908.7 16208375.8 13456967.6 18055285.4 22226599 20717582.6 14633584.5 16199186.9 21326282.2 14611989.4 15454629.9 15003393.8 18297197.9 10638987.7 16098939.3 16279069.8 16304662.7 19589786.7 13053689.5 15386105 19651524.3 13090764.5 12129951 12944743.1 17339462.9 15220735.4 17143323.8 20218948.9 14836538.6 18919975.3 14111493.2 9837979.9 12241192.7 16143693.8 11221152.8 20881222.2 14532060.5 18540144.3 16614388.3 16899589 15824649.4 16780084.4 13883175.1 18078832.2 10527856.1 13208084.8 12476092.5 15916799 12354735.1 12218626.5 15819745 13848470.7 14974623.6 18201084.6 14542060.7 13761793.2 19108672.9 15233699.7 14707746.5 14441242.7 16269917.4 12931385.4 14491790.6 16712847.6 19521498 17799867.5 16577427.7 15933625.8 15126153.9 13521894.1 12632537.2 15650395.8 0 13403640.2 18994422.4 18203902.6 14922058.2 13487352.3 14219475.3 19052011.8 16632432.4 16906265.7 25838695.9 19075776.1 4390851.2 17887923.1 13780023 16692909.4 14776373.3 14874715.8 16238311.9 18131129.4 11988511.9 12882073.2 11762837.5 10227434.4 8007598.8 7466189.9 8945383.3 18168230.7 20378672 11734190.4 18682865.1 23349239.2 18558590.7 20645268.3 17326507.5 15064077.3 14674266.9 18654580.7 16224924.2 17786293.1 11278788.4 13644348.1 18873967.2 17243726.7 17339490.5 16463961.7 13334286.7 17078942.5 11932483.4 12361274.2 14468534.2 15036561.1 15865003.3 13293544.8 16140547.5 24939875.4 14648793.3 16348243.7 19454948.5 16935501.3 17465109 16122002.1 13245991.9 11586560.2 13668128.1 13180608.7 17337821.9 15810440.1 14104002.3 14784720.4 15290964.3 15484985.5 11254197.7 7389966.6 14322405 11201890.9 11260909.4 19216170.5 15907728.1 13761247.9 16934756 13537239.1 16532090.6 14866741.7 20633940 19658939 16087805.8 22971862.2 16753235.6 17778026.3 15745813 11095997.5 15250742.4 15735447.6 15739855.7 21291969.7 14805854.8 12028755.3 12500504.4 14671548.2 16169548 14601007.5 13541866.4 17793635.4 17798125.5 20244374.9 19717137.6 16909935.9 15911609.5 3078076.3 12872928.9 19445068 16360918.9 14874798.3 15154186 16106858 14887920.7 14301862.1 8845517.3 8452947.6 14231005.1 12746558.7 415.2887_249.4 C14634 Methandriol dipropionate M-H Unique NA 415.2887 249.4 3 415.2895_185.2 562435.7 209185.8 421448.2 429959.9 774138.7 1247556 1168498.1 320563.6 1367323.5 2644086.3 645658.5 805403.6 437150.6 303007.3 612618 342703.5 561605.1 1176012.9 1817115.9 730576.2 1770989.1 1189822.6 1105373.8 539785.7 599999.9 473020.5 479958 1252177.8 1348955.4 757125.3 754907.9 418694.2 1471739.1 1720021.3 677049.7 973568.8 849612.3 724169.4 479204.4 947371.9 545909.4 1428699.3 1035925.7 729459.9 2439203.1 983922.6 419226.2 474368.9 497990.1 379898.7 326135.6 440280.6 659682.7 608948.1 1299382.4 612507.1 796482.7 1113678.3 408805 716000.5 399684.8 1293464.3 484135.3 732196.2 495566.4 2575207.3 782282.4 860937.8 502022.7 1394526.4 858368.7 2388822.5 568092.1 1957288.5 889433.6 696513.1 925290.4 489286.7 1075088.1 654054.5 1042828.8 582009.2 592920.9 524552.4 687943.5 415760.2 1144894.2 532828.5 1363865.1 1042228.6 136095.6 591272.7 162478.3 1045306.7 516752.6 825016 1766256.3 789363.1 661191.6 669482 315537.9 452776.8 516288.1 818709.1 1640854.6 1508507 640255.9 1155759.8 795188.7 1073150.3 961348.2 556311.5 1306777.2 538274.4 1159420.9 1000768.6 1452869 638670.7 1399482.5 740731.7 556999.9 679573.3 555507.7 424746.7 870809 0 1008854.7 406217.3 597994.6 814767.1 450355.4 3361912.6 1015875.4 709985.1 482338.7 2080943.9 462219.3 0 687865.6 761132.6 1049940.8 1503135.1 580208.6 389509 1416587 667139.5 490160.6 431250.5 497802.8 468118.2 523169.9 467591.2 702732 559408.9 1294357.6 390209 859183.6 492295 488127 1103325.4 1022047 645744.4 595815.2 654739.7 1895383.5 3073002.9 741029.4 726257.6 588372.6 810136.2 516452.8 932386 748178 517081.4 486665.4 826566.4 773301.1 818800.1 2057524.9 878329.1 890350.4 1248698.5 466105.6 1436756.2 847325.4 464504.9 2022400 1110519.2 777687.6 524875.1 404493.8 471814.1 1249135 792727 1965256.1 591121 485097.7 611412.3 251784.3 476595.3 587349.7 423468.3 1028911.5 749323.8 603873.1 902809.3 799778.4 650434 1638768.4 871980.2 551798.4 678262.4 1026949.1 603962.8 986101.3 684136.8 3900494.5 1452071 471685.8 828838.9 1188635.4 815501.4 507394.4 564287.2 532827.1 946046.9 815549.4 897660.6 806306.3 659510.5 1710652.2 924252.2 784149.3 696266.9 0 679018.7 623597.5 991044.3 1206589.6 611366.9 571007.7 778611 741216.9 512969.3 527433.6 655871.8 730178.3 415.2895_185.2 C14634 Methandriol dipropionate M-H Unique NA 415.2895 185.2 3 415.2972_236.7 2841351.9 0 573333.1 309738.1 0 291725.6 0 0 0 0 0 338143.5 0 0 0 0 0 0 0 0 783897.4 0 603003.4 0 0 0 0 0 0 0 0 1079904.9 0 1465903.1 2985019.5 973085.2 0 365251.3 0 183908.8 1057877 0 0 0 0 887479.1 0 0 0 380659.1 0 0 490796.5 472137.1 1324846.3 0 0 0 0 0 86575.7 0 0 0 0 0 621089.5 0 0 0 0 0 676409.6 0 0 0 0 733869.7 1468113.6 933916 0 1294298 0 0 0 0 0 0 0 0 0 0 0 0 0 1686535.2 0 0 0 0 0 466764.6 0 0 1568466 1476017.5 0 612124.2 0 0 0 0 0 0 0 0 859879.4 0 565991.1 0 518947.7 0 0 0 0 0 0 0 0 801890.4 1052210.7 0 0 0 727121.8 0 0 0 0 0 0 0 0 0 0 4115858.4 0 0 0 0 0 0 1359502.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745733.3 327276.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612625.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1710747.6 0 0 0 0 0 312126.5 0 0 0 415.2972_236.7 C19728;C19839 all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al M-H;M-H Multiple NA;NA 415.2972 236.7 3;3 415.3065_257 233154474.7 69942149.9 124846506.4 117771181.9 49289999 72766012.3 71067228.8 101616992 65830241.8 33416478.7 49655756.2 64013695.4 59016179.3 91361694.6 81967845.9 47862788.7 28056746.1 67249831.8 77752098.5 97168092.9 62577108.2 55953555.8 74528784 75491500.4 73058804.1 149075530.1 135610186.8 79615092.4 67678711.5 53115792.9 44632094.8 100730469.8 54104407.5 75218216.5 117628145.4 67994799 83696307.6 78995296 71458911.8 53359802.3 98841862.6 55524152.1 70150457.7 78940179.8 31730751.2 88456728.8 46804396.3 55612866.3 132994939.8 133674243.1 68092763.7 74355167.3 144369219.7 139211516 102907572.7 49443723.1 39818398.9 46355889.2 96982252.9 68849870.4 80894939.5 121695896.3 52994711.7 84681935.9 73146062 76619579.4 57370594.6 44259241.2 57908722.3 41828721.2 108129937.6 70963183.3 69259459.8 39017329.1 146427271.9 142590076.9 71328884.3 74669129.6 120471530.2 92184861.1 101927878.9 102270484.5 68329224.9 64528282.5 20177702.1 42755611.5 26659795.6 57747644.2 102256519.5 32077229.3 80456535.9 78375111.8 41534407.4 44669525.4 76270921.5 117037440.6 119053917.6 124322797.3 121410383.2 49856726.1 65710291.8 94656622.8 92698079.8 59073361.7 112022768.4 108936272 54671257.3 94547264.8 69532578.7 94355305.9 68809989 64021285.6 59741550.5 57578965.4 53423893.7 59613447.8 84510322.8 73722539 101191338 54307444.2 92760985 70540848 54656086.9 105005281.5 57812718 254009456.2 61286716.6 60698225.3 60756536.9 87863152.8 96225161.1 60160496.6 48782479 62967057.1 91587984.3 97310277.6 64636673 33460827.7 52099460.9 72072773.2 61342886.6 61211520.6 84909609 61785603.8 66522921.1 208902419.6 100261284.7 100672705 62271269.9 57875712.2 95382704.8 127355540.3 134445071.2 87367131.9 61228401.8 66964447.1 47089673.6 46668416.3 50145660.1 97342842 57839547.3 59905764.7 74837647.8 57302729 78475551.1 88374505.5 56371265.5 90704772 205096516.1 39563120.2 53703444.8 74667964.2 65506471.4 127055266.9 145972498.5 67886234.6 69565774.7 109778247.3 67309968.3 48523986 50620125.1 68347478.7 83687268.6 31160185.9 101643308.6 47961957.8 92065623.7 56416519.6 64149681.9 35069258.1 57379539.3 58427561 129775044.8 103587875.1 73617156.2 47400886.9 167187205.1 99322120.2 57992072.8 74487715.7 111116426.6 112185219.8 51564308.8 46702107 66059955.7 56930258.6 78339382.6 67542860.4 56409373.8 58578212.6 75135266.3 74747997 52496862.5 63733690.2 95882885.4 50596411.9 41786909.5 54817514.8 62064618.5 62410513.2 49617554.7 70521241.9 109166292.5 108995934.9 44941195.9 134999039.5 81030075.2 94273160 57977048.5 207199896.3 53763575.5 178184539.2 64414254 54452559.3 30883169.8 51899768.6 67519146.2 146749734.2 63699720 59936228.2 76458283.9 55254730.2 57440139.4 96566715.9 98716544.4 68801466.1 159917801.2 415.3065_257 C10125 Ammodendrine;Spherocarpine 2M-H Unique NA 415.3065 257 4 415.3218_229.8 4230976 2550386.5 3623685.2 3458110.5 3531365.6 4459064 4114198.3 3039663.1 7364416 7538892.2 3931592 6468205.5 6154502.7 6634088.1 5081064.9 3399413.6 4058677 3464190.7 5792666.6 5085578.6 3827945.9 5582097.3 4129598.8 5503367.8 5250905.6 5337973.2 5112465.5 4776149 6902033.4 4404609.6 5309820.4 3638859 5503701.3 4367500.9 7877714.4 5624445.2 5379891.3 4120687.3 5131847.6 7288471.1 6385387.2 7768933.6 7301433.2 4870192.2 8776717.9 5268785.3 3944516.3 5819513.6 4100713.9 4226107.1 4213962.2 3476684 5304223 4614454.3 6101283.3 0 6330121.8 6953796.1 3503308.2 6332224.2 6543250.1 5180883.1 0 5554538.2 5603350.4 4864846.8 5033180.5 3064383.3 4026876.2 3162873.5 5052717.3 6812618.7 6761566.9 7406915.3 4769803 5188999.8 6126332.6 7297399.7 7330443.8 4553605.5 7162008.1 3352463.4 6265099 2535145 4230232.4 5137172.1 4206833.8 5041588.8 6476144 2849914.1 5253054.8 6440065.6 4044828.4 7335007.2 3400250.6 6728428.6 4037149.7 4087941.1 3818348.4 2884039.5 3927936.1 4436971.8 4243981.9 5231523.2 6496845.4 5762763.9 5766466.9 6154480.4 5267740.5 5966731.1 0 8957313.6 4327272.8 4128115.9 5478251.6 4243061 6008073 4548028.7 7976508.7 5688565.2 3983917.7 5106394.1 4637050.3 0 5245681.1 0 4884777.2 4524379.2 5510779 5748242 5485116.2 4902425.5 5839125.4 9481158.4 5536354.1 5336567.4 5202296.2 0 5737310.1 5637479.4 5601992.6 4917433.1 3391158.9 4281082.2 6847161.3 3308876.7 4011168.2 4475266.8 3733491.6 3579554 4629678.5 4182390.6 4230136.8 5845585.8 5531994.2 4635983.9 4372159.1 5625952 4548259.1 3456704.9 6824973 4743075.6 3319436.6 4852657.3 9286855.3 5648345.6 0 4687935.8 4650602.1 4375654.8 4006355.9 5242149.6 6627613.9 4300905.2 4887582.9 6704374.3 3515484.4 3827721.2 6263226.5 4364461.9 4822124.4 4578898.2 0 8308317.1 5651817.3 3521506.7 9222533 5360372.7 5568500.4 4189087.6 4891944.9 3819452.8 4001071.2 5211481.2 7953103.9 5475868.4 5768300.7 3835992.5 3394690.2 3736582.6 4389674.9 3904055.1 6230641.3 5862445.1 5798780.7 6029066.7 6836389.4 5001272.1 5919910.9 3103820.6 4941207.7 5660640.4 3838403.9 0 2742986.5 5749565.2 5883692.3 8135699.2 3907513 5849128 7299322 6516099.6 4379203 3795884.3 4241457.5 5605461.3 5955095.4 2687267.4 4248149.2 5947313.2 8246501.7 6600771 4265495.3 3974926.3 0 5421356.4 5231604.6 8214191.8 3002018.1 4274121.3 3685202.9 4424686.5 6431368.9 4115736 4160136.1 3670638.7 3667569.5 415.3218_229.8 C01673;C03963;C07712;C08127;C08913;C08914;C12919;C15633;C16493;C16819;C17331;C17332;C17333;C17336;C17339;C19648;C19649;C19650 Calcitriol;1alpha25-Dihydroxyvitamin D3;(1S3R5Z7E)-910-Seco-5710(19)-cholestatriene-1325-triol;Sarsasapogenin;(25S)-5beta-Spirostan-3beta-ol;Secalciferol;24(R)25-Dihydroxyvitamin D3;(24R)25-Dihydroxyvitamin D3;(3S5Z7E24R)-910-Secocholesta-5710-triene-32425-triol;Paricalcitol;19-Nor-1alpha25-dihydroxyvitamin D2;Smilagenin;(25R)-5beta-Spirostan-3beta-ol;Tigogenin;5-alpha-Spirostan-3-beta-ol;1-alpha24(R)-Dihydroxyvitamin D3;Tacalcitol;56-24(S)25-Diepoxycholesterol;(24S25)-Epoxycholesterol alpha-epoxide;3beta5beta-Ketodiol;22225-Trideoxyecdysone;3beta14alpha-Dihydroxy-5beta-cholest-7-en-6-one;Neotigogenin;7alpha24-Dihydroxy-4-cholesten-3-one;7alpha25-Dihydroxy-4-cholesten-3-one;3beta-Hydroxy-5-cholestenoate;3beta-Hydroxycholest-5-en-27-oic acid;7alpha26-Dihydroxy-4-cholesten-3-one;4-Cholesten-7alpha12alpha-diol-3-one;7alpha12alpha-Dihydroxy-4-cholesten-3-one;Pseudotigogenin;(25R)-5alpha-Furost-20(22)-ene-3beta26-diol;Pseudosarsasapogenin;(25S)-5beta-Furost-20(22)-ene-3beta26-diol;Pseudosmilagenin;(25R)-5beta-Furost-20(22)-ene-3beta26-diol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N;InChIKey=GMBQZIIUCVWOCD-RCISUQKONA-N;InChIKey=FCKJYANJHNLEEP-LFUYVKAXNA-N;InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N;InChIKey=GMBQZIIUCVWOCD-KEOBHQKENA-N;NA;NA;NA;NA;InChIKey=GMBQZIIUCVWOCD-PUHUBZITSA-N;InChIKey=LFFHZNXDGBQZCO-PXNWSTMDSA-N;InChIKey=POUKDTOWHPHYQU-QZPDRIOINA-N;InChIKey=WVXOMPRLWLXFAP-UBJAGWMESA-N;InChIKey=KVJVJJWIEXCECB-JZGXDVPNSA-N;NA;NA;NA;NA 415.3218 229.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 415.8725_138.7 702353.3 113180.6 0 0 247023.1 404761.4 185546.3 204860.8 299380.4 394657.5 273362 278855.1 414758.7 341690 179668.5 388394.4 313901.5 247883.9 314479.8 426448.3 329317.6 271164.5 390962.5 221348.4 223503.7 154190.1 131915.4 210649.9 292254.8 316688.1 334803.9 319114.7 178747.1 396178.3 514061.6 318850.7 298560.8 281618.3 185702 297467.2 148592.2 291146.8 305634.2 239147.3 256560.4 289540.7 231833.2 111745.8 0 128788 58328.2 0 0 0 0 293638.1 305059.8 221652 397122.9 231141.9 274439.9 320961.5 315462.6 160460.9 451019.3 161865.8 364266.2 156096.8 320102.3 335193 294065.2 297448 361777.6 369655.5 0 0 341305.6 308500.3 166542.6 347584.5 271143.5 394792.2 321317.1 324795.6 343965.5 277883.5 162424.5 339353.6 233021.4 419259.3 327022.6 102649.1 293771.8 386734.4 357205 223566.8 248660.5 130170.3 0 6581.5 38101.5 49760.2 127217.2 360155.5 270901.9 374766.7 321983.3 335477.8 370361 175244.9 464633.4 280853.9 364029.9 397851.3 265072.5 293023.4 193804.2 232329.6 170584.2 167124 267185.3 276652.3 395999.9 177312.5 352132.1 306233.3 193931.3 298810.2 209318.1 187596.3 135720.8 371671.2 311552 335027.7 244673.3 178702.9 250841.5 653291.2 330346.4 385326.7 282683.8 314206.3 310256.2 322016.4 312713.3 361655.9 92199.8 153490.3 105496.6 169918.4 241261 122427.4 214200.2 291582.4 386143.2 589439.9 234579.8 249941.9 138350.4 170537.1 300312.7 243736.1 315950.2 304167.2 260035.4 217782.1 268229.3 393704.2 267690.5 229115.3 327222.1 321927.3 134491.2 83448.9 197028.7 373173.6 216400.8 203916.5 416383.7 271578.2 576989.6 369986 375405.4 137991.3 266510.9 327753.7 342746.8 261446 356404.4 318398.4 296343.2 321527 304233.3 77587.1 418432 397864.9 0 99382.4 201528 135901.7 216940.6 250288 502072 417221.9 259857.9 436383.7 253679.1 274521 374514.3 200843.1 133093.3 410034.9 238156 354949.6 429544.2 247385.3 196074.9 99611.5 278451.2 400372.4 444871.1 164258.5 115594.2 0 369186.9 421411.3 239922.3 120543.9 254638.8 282961.1 365050.7 353910.2 202463.8 381528.3 241962.8 192498.6 240251.4 376590 298260.2 335971.6 184559.4 377501.4 275264 56666.6 47610.5 237713.1 347507.5 415.8725_138.7 - - - - - 415.8725 138.7 4 415.9028_31.8 2065022.7 0 630402.1 0 1555866.3 1667985 4608627.9 2509928.8 1643717.9 1355673.8 2128837.2 1573076.3 1822372.7 2007213.4 1051675.5 1647203.4 2462560 2476673.5 2568446.4 1176851.9 1376531.2 910291.8 1137244.1 1771191.2 2150187.1 1305557.9 0 4138604 2415449.8 1562848.9 1821834.8 2486361.7 1746601 1055388.6 0 2601076.1 765018 4682314.6 1222551.3 1869144.7 1432516.8 1727991.3 818198 2418003.3 1683188.6 1282894.8 2795688.2 3051799.3 1068252.5 0 1147541.8 0 0 0 1575678.9 1633480.6 2184812.5 1502724.3 1880749.1 3446366 4351662.6 4480384.2 2592990.7 1290709 3049793.9 1741670 1900247.8 1521119.7 2708880.3 3547058.3 1539767.1 1172170 1351386.2 891900.5 0 0 1868402.3 1430556.3 1541401.6 1880458.9 2220975.1 2474935.6 1160056.8 1297738.8 2017275.2 1358184.2 1369994.6 1775529.1 2197165.7 1302086 1325028.7 1158483.3 2219730.3 1571211 1355206.3 1549110.4 1199534.1 5193884.6 0 0 0 511643.8 0 2948928.5 0 1429240.9 2352493.9 2215025.8 2542332.6 1666274 3110478.3 866901.9 2289770.1 1970146.3 3179150.1 1979593.5 1271963.5 1289081.1 1611885.1 693710.3 923025 2278625.9 1470351.8 0 2730264.9 1517605.2 1382441.4 2178259.9 741286.9 939420.6 1919006.1 4365795 1322226.1 914477.2 2791462.3 1164762.9 2729989 0 3757559.8 1423485.4 2173996.3 1676870.8 2048581 804460.2 2619853.5 1023934.9 0 0 0 3244357.7 5385868.7 1697918 2057117.7 863679.4 1957013.3 1573616 1065590.5 1592627.8 1305229.9 2227555 697999.2 1734476.4 1656926.4 1644038.8 1791133.6 3132397.1 1122228.3 967419 1614768.1 1964167.7 2055561.4 1752748.5 4973925.5 0 2841003.3 1343143.6 1320073.2 2320290.7 1651250 1722143.4 1311867.5 1222405.7 2128002.6 1249244.9 1610718.8 851357.8 2364423.7 1421789.1 1455534.3 1613095.8 2229767.8 2537316.4 1446448.6 2744727.2 2106326.4 1605805.3 2798842.5 0 861847.4 3276906.8 1675450 45224 764611.5 1903110.9 2227246.4 1846542.6 1513667 3633331.7 3547244 2835130.8 2551255.5 2979936.4 1428221.5 2461042.3 3011046.5 2571780.7 1005667.4 2212711.6 2233867.4 1384816.7 1298410.2 1106975.6 0 0 2493793.3 991594.5 1274330 907016.6 1401568 2198472.8 1231484.5 2175719.6 2025598.1 1215543.7 0 1311434.4 918459.1 2479587.8 1264578.7 2347064.8 1554018.7 1285713.4 1287744.7 3813965.6 2763495.9 208179.6 2478825.5 415.9028_31.8 - - - - - 415.9028 31.8 4 415.9639_25 6377246.4 5400418.7 4029736.7 3928643.9 1928172.1 1758562.3 545040.8 1163003.8 1204960.5 1212744.8 3360009.2 1550865 1219856.2 2014371.7 1228157.4 961773.5 1890444.6 2028408.6 973266.4 1217714.3 1563815.1 1638988.2 4244190.7 772440 3125627.8 3420806.5 1559521.7 942432.3 2557149.8 3461472.6 1764908.2 2068709 1561915.6 9366569.7 2271263 2796476.8 1242848.4 2610380.5 2950711.2 2244631.8 924178.9 1060386.2 3311874.1 3234126.4 3600519.5 1502982.5 1731642.9 4838164.5 0 1179065.9 869730.6 2010084.2 2413708.4 776544.8 2452723.2 3763153 2411980.8 1475712.4 1351318.3 1483409.2 1935672.8 1331986.2 2272620.8 427495.4 1723169.2 2239975.3 2609519.7 4530178.5 5513292.5 5056821.3 2489671.9 1633105 2168419.2 1953382.4 1542214.6 4089896.3 4189270.7 1496988.6 1711930.9 1335895.7 2624699 4371972.7 5310188.1 1414635.1 7460253.7 900919.8 434880 1118299.3 734470.2 569569.3 551417.8 335274 758150.6 3599821.1 3808361.9 618663.1 2650194.3 993411.7 2975714 5985480.1 1647555.8 650448.4 1800928.2 1194956.9 951149.2 2188346.2 1022340 4242323.6 998754 1160453.9 2232791.7 8660899.9 2669246.5 2116529.7 4663051.1 2052796 2292605.9 4229176.9 1104990.7 434219.2 3818367.3 1706644.9 2626387 195535.2 2746004.6 4878923.9 1749536.6 2117148.5 490936.2 3136011.6 391769.2 1525765.9 2221430.2 1427314.6 4128726.5 2923872.5 4091149.4 0 1416780.1 1328148.3 3948325.7 1942204.6 1824666.8 2058327.5 4463488.6 1271876.6 636537.6 5138895.6 1911269.4 898692.3 2254426.4 908514.6 2250984.6 6358166.1 1884509.6 2137956.6 1056946.4 3536213.8 1869759.5 3973063.3 1346729.2 1288300.8 1502348.2 1717098.2 1363269 2245796.7 2263698.8 1582114.6 1771764.3 1322560 2479002.2 1604956.9 1332999.1 1671319 1469832 1169197.2 8953089.1 1237192.5 2415153.2 1287022.1 764469.7 1847350 1291387.1 2682773.9 3518575.6 2187669.8 2202586.6 6172339.8 2223515.6 1501419.7 2670709 6793641.4 3435289 2320133.8 1842814.6 1289508.5 3397969.3 1253843 2633266.2 450448.9 442709.2 2850517.1 2540083.4 1904979 1877837.7 1851567.9 1389292.4 1882979.4 2406127.2 2867952.4 1073068.6 2331652.1 1595221.5 1724925.1 2414193.5 3580727.8 1274540.8 678760.4 1183639.1 1220111.4 5639475 1259838.9 1968446.7 470862.4 6748814.4 2681996.3 1874861.5 1880418.1 3266037.2 3141128.5 9382304.2 1612604.5 3156420.1 2204959.1 0 1811886.9 1276580.3 2025454.8 2119734.1 1607242.4 2592030.7 1849317.1 1469206.2 2520053.5 0 5057662.1 2442654.1 415.9639_25 - - - - - 415.9639 25 4 416.2182_187.6 0 1213506.1 1191668.9 1764213.9 527011.3 0 0 0 0 0 797095.6 0 0 0 0 0 0 274436.8 0 0 0 0 0 94029 0 1148966.9 1310070.5 0 0 0 0 0 415830.4 0 0 590921.5 460655.4 0 699979.8 0 102230.5 0 0 0 281359.8 88863.3 0 178460.5 1779837.6 1424612.2 1673292.4 1219783.7 583219.1 1189950.8 0 0 0 0 0 0 0 279137 0 0 0 0 0 19656.4 0 0 0 0 0 0 1435046.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 909444.2 1311650.6 1548405.1 1586032.1 1712191.7 1637950.9 0 0 0 0 0 107799.1 0 0 0 0 0 388277.3 0 1482262.4 0 0 0 0 908561.6 0 642344.7 0 0 0 0 943523.3 0 517582.2 684958.7 292710.6 0 169883.9 0 0 0 184134.7 0 0 40719.3 0 342907 0 0 1491886.6 1465359.1 1345931.7 1439421.6 1322125.8 1409183.9 22223 749819.7 113655.8 0 0 0 97059.3 0 33044.8 665187.5 0 0 0 0 0 0 753904.5 0 0 0 0 1285037.1 1508145.2 578221.2 0 0 196247.9 0 0 0 0 359290.7 0 0 0 0 0 179662.9 505174.8 0 0 0 0 0 1824806.1 1499824.7 1724307 1396911.4 1365399.1 1424912.9 0 0 0 0 1289251.6 225767.5 179524.2 462004 0 0 0 572730.1 0 0 0 240558.7 0 0 0 0 1557804.5 1485126.8 0 126629.1 1488604 0 0 0 135311.8 0 0 0 219954 0 107614.7 176260.9 846158 185011.8 271760.6 0 0 1593806.5 1648159.5 1636601.8 0 416.2182_187.6 C08179;C16951;C16969;C17847;C20035 Methylprednisolone acetate;6alpha-Methylprednisolone 21-acetate;11beta1721-Trihydroxy-6alpha-methylpregna-14-diene-320-dione 21-acetate;M-Predrol;Deoxyschizandrin;Hellebrigenin;Bufotalidin;Magnosalin;Arenobufagin M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA 416.2182 187.6 2;2;2;2;2 416.2186_41.7 0 803288.8 467311.8 0 650268.3 0 0 0 0 700538.9 538216 649907.1 479630 0 0 0 812967.9 815723.4 0 0 0 0 0 1132311.8 0 0 0 0 0 0 0 0 514123 0 1892866 557116.9 1253112.3 0 2515715.5 0 764315.5 986169.4 0 0 882583.8 857586.6 0 1360432.3 345074.1 0 563205.7 102006.4 82159.4 80100 537866.7 0 0 0 0 886860.6 0 860319.5 0 0 0 1854745.4 1001288 723332.1 0 0 775029.2 0 1326907.7 885664 748341.6 0 0 957802.6 0 0 0 0 1632109.3 0 692333.3 1313278.1 0 0 0 0 0 0 0 962563.9 0 0 661378.5 987608.6 173055 1680913.6 307916.1 0 0 0 0 0 0 0 169164.5 0 627679 0 0 0 370403 0 728589.6 0 0 798240.3 0 0 0 414330.4 0 0 641400.4 1039170 793481.9 646871.3 1844427.4 821912.3 1674709.9 0 1295169.7 1416486.8 0 0 745581.6 0 0 1092666.5 0 1295603.5 0 0 850831.2 0 673606.7 717105.3 656946.8 555653.2 1756305.9 363215.9 633237.2 0 0 0 593381.9 0 1169384.4 1367991.1 0 0 799180.5 1517878.9 0 0 0 0 0 0 0 0 458919 732370.9 885182.8 0 745038.4 0 0 0 0 312650.1 794014 0 837991.5 723621.1 0 472957.5 986212 0 2775044.9 1129711.3 0 0 0 0 764080.3 457974.8 1304722.2 594192.2 0 0 422030.2 425028.8 1018866.7 1987758.5 536781 727117.7 0 0 872818.4 279200.2 0 0 0 1341287.3 0 0 0 1320569.5 59111.1 0 0 1110196.3 594513.4 0 0 1305431.7 1577176.5 1318715 0 0 0 403291.4 934070.4 917063.7 1736517.3 1842793 688194.6 0 0 206488.7 530246.2 715858.5 0 416.2186_41.7 - - - - - 416.2186 41.7 4 416.2713_288.3 0 109111.3 353511.7 0 0 1508324.7 0 0 1974018.8 327953.3 937505.2 1469800 690865.1 1685948.3 1408835.3 660933.7 2060245.9 0 0 0 0 5384.7 1110751.9 38203.8 0 0 0 0 0 0 0 0 245512.9 0 0 865675.4 0 0 0 0 0 0 0 0 0 582653.2 0 0 141227 0 250388.6 0 0 0 556527.3 327954.1 0 0 0 0 0 1641522.9 0 0 0 0 0 0 0 0 0 0 0 0 84262.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224052.5 0 0 0 0 0 0 157811.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351711.9 0 0 2118575.3 0 0 0 0 121909.4 0 0 0 0 0 0 0 467293.9 0 0 0 363243.3 0 0 0 0 0 0 0 0 0 0 0 0 0 608815.2 0 438011.6 0 546990.7 0 0 0 0 0 0 0 0 270676.1 0 0 0 0 150983.9 0 0 1338926.1 0 0 0 0 0 760956.2 0 254284.2 355435.6 998292 0 0 0 196562.4 1046406.9 0 416.2713_288.3 C10576 Cannabisativine M+Cl Unique NA 416.2713 288.3 4 416.2811_231.4 0 0 17151.4 0 51606.2 0 0 0 1553778.9 7558077.1 0 440903.2 0 0 59455.5 2353003.2 440091.9 0 0 3857112 1384979.9 0 0 0 1998704.9 1471788.4 492232.1 0 0 71107 3183874.6 588405.3 3813634.2 0 0 0 2464184.5 0 0 0 0 0 143697.9 0 0 137522.4 0 0 0 0 0 0 2481730.1 0 167146.9 218449.2 3143499 0 0 130207.5 0 0 0 0 0 0 0 0 321774.2 777890.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356156.8 0 0 0 0 0 0 0 0 0 0 0 0 0 711281.5 0 345210.6 0 0 0 0 0 0 740074.7 0 0 446225.4 0 271761.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936645.7 0 0 0 0 0 0 0 0 239349.9 0 0 275978.5 0 0 0 0 0 0 0 0 565947.3 0 0 0 0 0 459208.6 0 0 0 0 0 0 635621.9 0 0 0 0 0 0 0 0 0 0 0 284393.7 0 0 489415.5 0 0 430682.8 0 354372.8 0 0 0 864893.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362157.4 0 0 0 387921.2 0 0 0 0 0 0 0 0 0 368570.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.2811_231.4 - - - - - 416.2811 231.4 4 416.292_249.4 0 1501242.8 1329914.5 963650.2 1353939.1 1788906.5 1171424 0 2540467.8 1102375.6 1697860.7 2021891 1438154.4 3036764.3 2002163.9 1567150.8 1543539.9 1615285.6 1601917.6 1555979.8 3306693.8 1822347.9 1395491 1612859.5 1737657.1 1460252.4 1663795.5 2185755 2629043.1 1592874.8 1949141.2 0 2070294.7 2614626.8 2722351.5 2405292.7 1827276.7 1855409.2 2090505.3 0 831117.1 0 0 452348.1 523132.4 882173.8 618965.7 436523.1 768057.1 0 722718.4 1252312.2 786939.2 907627.8 1925609 2229102.5 0 0 1014529.2 0 0 1443548.9 1147770.3 1758609.1 1024306.6 0 1508960.2 1817764.3 2333173.9 0 0 0 0 0 1653265.4 0 0 0 0 0 2115442 0 0 0 0 748900 2035576.4 0 0 0 1381176.8 2029740.7 0 0 0 0 0 0 1389917.4 0 974162.6 1430289.3 2450577.5 1960532.7 0 2163081 1178230.4 0 0 0 0 0 0 1843082.1 0 0 1332801.1 0 0 0 1985866.1 813325.3 0 387348.9 0 0 1341547.1 0 0 0 2033227.4 0 0 0 0 0 1479289.3 445421.4 2716529 0 1632877.1 2021733.3 1798098.1 1647509.9 1256575 0 0 0 0 881281.8 1613127.5 1617286.8 913219.3 0 0 0 1552316.8 0 0 0 986912.3 1207426.5 0 869872.2 0 0 1702498.1 0 0 0 0 0 0 751232.3 1626790.1 1508349.2 0 0 2013268.9 0 0 2169942.4 1643722.5 1660890.2 0 0 0 0 0 0 0 0 0 0 0 1346879.2 0 3668179.4 0 1304015 0 1170946.4 0 0 1118684.6 0 0 952219.7 1903590.5 1504436.8 0 1509446.3 3598934.3 1900460.6 0 0 0 1616232.7 0 0 0 0 1386336.3 0 0 0 1055737.9 2108677.4 0 0 2397019.6 0 1542257.8 0 347214.9 0 1493419.3 0 1288571.7 1274857.3 1849396.3 0 0 760330.3 0 1598015.2 0 416.292_249.4 C16889 Pahutoxin M-H2O-H Unique NA 416.292 249.4 4 416.3012_198.9 0 378370.7 475207.2 0 655247.5 540449 893754.9 0 913824.5 2232791.8 475021.1 530774.2 572841.6 225380.2 574469.2 0 525423.6 887654.7 1477050.2 761832.5 1122389.8 1108714.6 1087675.1 426245 787270.5 395278.2 328784 1172277.4 1082401.8 583702.4 648735.4 0 1219341.9 1387973.8 0 846599.9 539746.2 0 408074.8 0 375355.3 854505.8 594873.5 953257.8 1739055.4 936616.4 148973.6 534195 369019.6 0 488234.8 467119.3 0 413316.9 1009772.7 539187.3 1019396.4 0 0 455376.5 0 802942.2 0 748188.4 0 1223569.9 0 656585.3 386926.2 0 2200544.6 1469574 0 0 334101.7 0 715418.7 0 0 0 0 0 0 0 620242.7 0 411148.9 0 0 0 0 0 0 0 694538.5 910405.4 0 406060.7 384715.1 710133.2 365758.9 0 0 648752 969193.2 626597 0 1017912 0 348099.4 966936.3 0 0 0 0 391540.7 1422974 0 747929.7 0 0 0 0 242429.8 0 1746044.5 0 0 0 0 477001.7 1574017 796664.7 0 0 1470315.3 0 0 326511.6 775463 743780.8 708047.3 0 0 0 0 0 608051.4 0 0 447592.3 0 0 567548.6 0 438356.4 604401.1 0 0 1342535.8 0 0 0 0 0 0 0 0 0 510544.8 0 550135.9 0 0 0 349447.4 0 680719.1 1369281.3 0 0 504466.2 0 582306.3 1370968.3 0 1534913.3 669439 0 366708.3 456940.5 0 0 0 1307648.2 0 0 0 0 0 0 444986.9 0 413957.5 0 0 0 0 0 647574.7 0 0 1635529.2 366480.4 731284.3 366394 1915480.2 779731.3 0 0 1052427.9 0 349803.2 0 0 0 579666 575958.3 0 0 1243438 0 801352.4 0 0 0 990398.8 0 800578.9 0 364555.4 0 0 0 0 407452.5 0 416.3012_198.9 C13806;C20052 Philanthotoxin 343;Philanthotoxin M-H2O-H;M-H2O-H Multiple NA;NA 416.3012 198.9 4;4 416.3099_256.9 55385417.1 17392951.5 29266119.9 29484661.3 11877383.5 17893923 17136764.6 23958443.7 15171771.4 7922046.1 11688952.5 15571595.6 13768159.1 21963963.2 20110354.8 12666895.4 7488494.8 17979786.7 19267326.4 23483210.6 15618759.9 14645819.9 18935711.9 18092734.3 18632635.9 35841971.2 32086006 19703866.2 16701187.1 14059264.6 9718417.3 23834817.5 14819728.2 16972059.9 45564199.1 16364780.4 20313469.3 17543207.4 17842617.8 17119842.4 24324828.2 13217765.1 16970241.4 19284419.4 8195926.9 23056693.8 11524946.3 13592874.8 32006203 32171669.6 17001430.6 18637150.6 35500832.3 34356228.9 26183807.3 10821818.1 8339080.9 14094801.2 22848283.8 16466445.5 20755629.3 29037882.2 13018016.1 20618985.3 20601503.9 18542584.2 13221856.6 10653754 13298010.4 11814505.1 28086589.5 15101388.5 18437000.6 7801037.3 37199684.2 36275573.3 19003287.8 18290313.5 29520570.4 24426241.2 24382720.4 25310835.5 15202153 17741235.2 5441077.4 10360376 5988633.5 16559258.3 27737136.9 7492527.4 19575933.9 19213188 10662432.9 12325950.3 18028560.9 26825088.8 29156366.4 31156123.1 30330520.9 12681426.2 15972426.4 23282844 23252360.2 15082755.7 27681587.3 27456825.9 12802231.9 23727823.3 16768860.3 23121756.8 15958293.7 17054352.3 14028907.1 13676633.3 13309481.3 15756316 21274712.9 17147289.4 24486686.2 11831738.6 22806859.7 16797639.1 13112551.8 25026641.7 13822548.5 64597021 20020911 15333652.6 14147784.5 21697729.7 23452920.8 14398793.1 10952449 15936239.3 21900793.1 24609002.3 15434845.1 8539002.2 12422913.2 17850242.8 14683740.6 14395383.5 20814743.8 14732932.5 16620203 52569582.6 22172956.1 24412688 15390181.2 13656424.8 22080190.8 29339659.2 31259375.5 20078997.1 26392804.4 16804796.6 10583843.6 12410358.7 11265641.8 23556117.3 15700464.9 13670242 17815318.6 12057409.5 17460514.5 37923803.7 11562057.2 22646795.9 46909951.4 9379764.5 13758253.3 17644844.3 17492878.6 29104449.4 33390633.4 15613081.1 16358460.9 25666569.7 16934648 11963729.8 11846408.1 15178339 19845870.2 5609091.2 25074235.7 11713109.3 23327649.4 15586576.8 17197259.8 8220692.5 13483965.9 13637976.5 29557122.6 24181047.5 20957968.8 12781716.5 39405329.4 38159646.3 13177018.3 19376385.9 27733294.1 27787911.1 11416351.4 11034074.1 16422132 14340437.2 19967280.3 17107080.6 14746629.3 14543441 18628000.7 17958460.5 12239602.5 14793259.7 23471747.5 12972964.6 9112760.1 12160190.5 15724650 15242016.9 10980447.8 19220311.2 26842651.7 27145684.3 9752126.2 33217743.2 20511400.3 23080314.8 13594504.6 51808476.4 12163194.1 43910300.5 15868934.7 13408415.9 0 11831153.1 16936408.2 36728362.1 15325006.9 14086422.3 18837400 12455631 14597551.1 24540714.3 23719072.3 17272560.8 39475628.6 416.3099_256.9 - - - - - 416.3099 256.9 4 416.3252_230.2 0 723122 1044431.5 0 852553.2 1114886 1099976.2 0 1902406.9 2951824.7 993140.6 1759470.1 1323462.1 1696219.8 1300241.8 783623.5 1186219.2 906262.1 1468521.4 1054333.7 0 1260018.6 1238115.5 1378051.6 1949119.7 1441841.4 1298214.3 1354520.1 1517823.7 2164160.3 1322555.3 0 1659447.9 1011567.9 3310912.7 1488528.1 1464609.2 1236917 1770387.5 1570879.9 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365417.8 790594.2 485038.7 0 0 0 460208.7 0 619551.9 0 364511.3 525535 268694.7 329168.3 460918.9 515911.9 299527.3 0 0 520008.5 0 0 563794.7 0 0 0 712160 0 0 0 0 559042.5 433296.9 0 0 428027.7 0 0 0 722156 0 0 0 0 0 0 521613.3 0 0 0 0 0 0 633102.2 0 447601.7 0 0 0 0 545720.4 297048.6 539113.3 398555 0 0 0 221787.6 295867.5 0 370507.4 591260.4 345834.6 375781.8 298353.7 360395.4 0 542882.2 916720.2 465876.7 0 555815.9 486221.5 484760.1 945615.5 522549.7 426751.7 664507.4 491912 0 387637.1 0 194547.2 0 181039.4 600735.7 622860.1 1193128.1 642596 599824.6 452617.9 597777.3 533282.2 463955.5 431069.9 493665.9 695405.1 511768.4 886204.6 740990.4 569223 497966.2 483369.6 474793.5 0 453724.5 206955 316000.7 419591.5 464653.4 480666.5 456299.5 474964.2 490717.2 480301.7 396535 477966.5 435286 440149.4 557457.5 412412 413107.1 469549.7 504187.9 630525.4 429958.1 409855.5 585403.4 515844.9 515305.2 0 221682.1 337036 0 0 476165.2 510556.3 538490.5 597114.2 517103.5 580283.6 424554.1 0 668867.7 0 0 1065655.9 44933.5 465912.6 452635.2 548542.8 565583 534170.7 0 417901.8 339868.5 0 484913.6 268216.7 478675.7 300883.7 575271 438946.7 539796.9 536209.1 551071.7 549297.5 0 428123.4 0 0 542868.9 459802 434597.3 559033.2 509947.5 0 0 393093.1 655730.8 417.1292_212.9 C06446 2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine M-H Unique NA 417.1292 212.9 3 417.165_278.9 33221997.2 40500601.3 35578447.5 36407301.9 42645894.8 36901766.9 48941363.3 44330057.5 47588696.2 48911704.8 46569509.6 45629682.7 55276424.7 53935476.8 48863367.4 55122810.8 48507824.4 47352250 58030635.3 56110601.5 48991317.5 57652092.7 62645531.5 58345019.6 62062162.6 55570678.7 53725940.9 64725617.1 64867873.1 42624467.7 58178908.8 56612070.8 47536411.3 57746419.4 48927395.8 56513023.5 67686114.9 68401804.3 57124280.8 53504949 64521451.1 62652364.3 61003307.6 60297570.6 65152032.4 49133758.4 61634738.7 56681645.9 54164030.3 51610008.2 50247812.3 55804587.8 40775133.8 48422965.6 61155526.1 52532301.8 61711810.7 58991343.6 64182070.1 55798307.7 52493034.8 67166682 60317256.8 63512014.6 54865347.8 63678857.7 50445650.4 54707133.4 53253417.1 53592118.3 60403680.9 48322877.3 53794629.5 45646585.7 50034989.7 50908015.6 44668086.3 51375015.3 55957971.1 54146059.2 61991627.9 46782281.4 61470768.2 47930331.2 36565483.3 43137457.5 46566942.7 46421785.2 77125242.9 48908606 66970602.1 59999077 53232902.7 53085132.2 53669558.8 47022303.1 68936125.7 44064172.8 38604038.1 42881075.3 52623405.7 37969658.7 45060963.4 57874589.2 52580628.1 52606181.7 58131043.1 54545214.2 49998125.3 60314738.9 56890502.8 53669508.8 50615051.7 59157047.4 54093362.4 51865249.2 56162138.8 48813857.1 54417054.4 51417452.5 62452303.5 54507355.7 54671504.7 46198114.1 54599978.3 54053430.6 47256607.4 54511757.5 54920894.3 57093885.9 53749262.5 56386453.2 54048002 54401876 55332133.2 74171861.6 58465855.5 22647702.9 50431263 55515463.9 59241973.9 56229325 62465141 63750102.8 67159849.2 59836881.9 45548923.5 42957719.1 56189099.3 31341156.4 34561252.8 35338247.2 55526406 68289780.1 59842853.6 57831677.4 64629305.9 56418386.7 65501892.8 55477708.1 59872838.6 49826198.1 57168238.6 65451230.5 63763935.8 48680599 60013554.8 64386070.8 56357566.6 57012292.2 55195351.5 49276998.5 50281842.7 45039424.2 46337238.3 61354822.2 56372510.1 61803370.1 56831582.6 49398018 52342764.1 61297744.8 51371377.8 61163366 52313438.1 53476188.1 62947375.6 42104925.8 46917784.2 53079140.6 56202008.1 59352533.8 52834341 51798446.3 62821742.5 51197382.3 52941195.6 31599101.2 39108377.3 53753612.4 45932616.6 43852828.3 53658050.4 47985438.9 55668163 61284259.2 55851184.2 53997461.5 55575954.2 64531538.1 49625303.2 55126343 54548600 51117413.2 62587641.7 53540783.8 57672240.9 65092727.5 61768766.8 60474896.5 55342245.4 47455317.1 49345590 53262298.1 50018159.8 48861631 54453516.6 52240593.1 59339525.6 51640259.5 51878636 55088560.1 58201998.2 48973368.3 10526135.9 51034611.6 66370772.3 58266557.3 55146146.2 54335330.3 63292141.8 54951359.2 53087073.8 38655924.9 40564136.7 53647420.1 59977302.1 417.165_278.9 C07267 Nimodipine M-H Unique InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N 417.165 278.9 3 417.2109_186.4 946612.2 2146648.4 959683.6 1760785 483488.7 0 0 0 0 0 431562.4 0 0 1291428.3 796134.5 0 0 874972.8 0 413753.9 0 0 833098.8 0 102057.7 2062054.3 1874534.6 0 0 367809 0 0 290969.6 202049.1 0 1279457.7 0 0 618390.2 0 0 0 0 657601.3 0 0 0 0 2899860.5 2345138.2 1514208.6 1304446.3 1680747.7 1498387.7 0 0 372788.6 23869.1 0 0 211951.6 2151472.3 0 3556977.5 0 0 0 0 0 0 0 2780721.6 0 79769.9 2266069.4 2031669.2 738713.1 0 172448.5 909210.2 1458962 573401.5 562671.5 1110545 0 0 0 0 314118.6 0 0 373163.4 0 0 0 0 1459376.8 1185091.3 1370117 1837729.5 0 991249.7 1084424.4 0 0 0 0 0 0 0 0 0 250205.9 0 1435533.9 0 0 1035480 1323216.3 0 0 1150112.3 0 1424709.6 0 591375.1 496621.5 0 1049525.8 0 0 0 460681.8 661083.5 973890.4 5094318.9 734919.2 275645.5 0 0 0 0 1002192.2 0 1590473.4 1021891.6 1785912.7 1593301.5 636560.7 0 995825.5 1884870 590651.8 910322.6 0 1955956.5 0 0 0 0 730278.5 0 0 0 361781.8 0 0 0 0 0 636300.5 0 0 989567.2 1474856.8 1302750.4 0 0 0 0 0 0 0 0 0 407623.4 0 0 116715.1 0 0 786629.1 0 0 0 680447.1 3177548.9 3285703.5 0 744729.1 864894.7 819929.2 0 0 1259842 0 0 0 0 514806.5 0 0 0 794002.3 0 0 0 0 0 0 0 0 1208785 1349820.1 507660.6 0 873429.6 442672.8 729190.8 0 0 0 0 521393 0 0 0 0 0 0 0 0 0 1238541 846417.6 1425177 4573866.4 417.2109_186.4 C14629;C14653;C15180 Fluorometholone 17-acetate;9-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione 17-acetate;6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone;Descinolone acetonide;21-Deoxytriamcinoline acetonide;17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate M-H;M-H;M-H Multiple NA;NA;NA 417.2109 186.4 3;3;3 417.2128_42.1 503677.1 0 728287.4 0 471270.6 993649.4 0 0 0 1017576.7 585515 0 0 60542.3 463633.8 0 0 366289.3 0 0 0 0 0 0 367420.2 0 0 847074.3 0 0 0 0 0 275349.3 0 0 0 0 822380.4 0 0 0 0 0 764532.2 862025.3 0 0 0 227138.3 1736647.9 0 0 860290.8 1354090 0 119897.5 356593.1 0 870767.7 1055035.3 972868.4 0 545514.3 727423 252857.2 0 0 0 0 855742.5 833441.5 0 0 0 0 328596.3 793903.4 0 420465.1 0 0 73589.7 0 429038.5 292024.2 0 0 1033989.1 220312.7 0 0 0 0 0 0 0 0 0 1010439.9 0 72417.4 691814.8 262352.9 0 0 0 0 0 0 0 768761.3 0 0 0 0 0 354024.7 0 650085.3 670177.2 832845.6 0 0 0 0 0 229243.7 0 0 0 0 496089.6 1033139.5 0 845524 525546.1 59722.1 717510.5 0 0 0 695251.2 0 0 0 1576725.1 823577.2 1154212.7 0 329209 0 0 0 0 580525 0 0 0 0 0 0 0 0 849830.3 0 0 0 1093660 0 0 0 0 0 184903.7 0 0 420965.3 0 0 1369637.2 0 0 0 0 589531.1 0 0 269708.3 0 0 0 0 0 0 0 0 0 0 498829.5 601604.8 569238.1 0 1341432.3 787872 0 0 540053.7 0 662709.5 1031373.5 1159220.8 731904.2 0 442990.5 0 0 0 0 717570.4 0 387031.3 272306.5 107771.6 1651945.1 685620.6 0 561902.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185353.1 233189.3 480223.2 403890 417.2128_42.1 C15180 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate M-H Unique NA 417.2128 42.1 3 417.223_266.4 0 5921226.9 0 0 2564717.7 2874334.7 2022836.8 0 0 0 0 0 0 0 0 0 0 786686.7 0 0 0 0 2196654.8 0 0 0 0 0 0 0 0 0 0 166443 0 0 0 0 2942119.7 0 0 0 0 0 0 0 0 0 0 1607991.9 3077489.4 0 1296132.8 4004903.7 0 0 0 0 0 0 0 0 0 2397031.8 0 0 0 0 0 4105356.3 0 3503884 810376.4 0 0 0 2102762.8 0 0 0 0 0 2175378 0 3392835.8 0 1985488 2664049.2 0 0 747446.7 0 0 0 0 0 0 0 0 2229676.1 0 0 0 0 0 0 0 0 0 0 2238417.8 0 2861595.4 0 3149334.3 0 0 8378055.6 0 0 0 3027459.6 4623707.3 0 0 0 2206999.7 0 2054098.6 0 0 0 0 1867921.2 5296821.4 0 754515.1 1584126.7 1012323.7 0 1240199.2 3792290.7 0 704105 2487600.3 2205072.1 0 94043.6 2077902 0 1456976.3 1040879.9 1310445 0 3629729.6 742757.8 3228168.2 0 2168051.8 12230516.5 1545200.2 3400473.5 1923643.9 0 0 0 0 0 0 0 1513496 0 2446035 0 1214686.2 0 0 0 1910034.9 0 0 0 1854592.8 0 0 0 0 2513207.3 2142530.2 2260371.1 0 0 1579653.2 0 0 0 0 0 0 404148.6 1151166.4 2200659.4 0 0 2685875.7 515800.6 0 3055938.5 0 1563880.8 0 0 0 0 0 0 0 0 2445372.1 0 0 0 1141626.4 0 0 997458.3 0 2132831 5218498 3680519.9 1722676.7 0 1481144 1559355.1 0 0 0 10379022.2 3839.9 1662873.4 0 0 0 2078137.1 6494650.9 1395428.2 2979443.1 417.223_266.4 C19574 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol;NNAL 2M-H Unique NA 417.223 266.4 4 417.2412_187.2 0 0 0 0 231171.1 0 0 0 498138.3 0 0 539039.4 0 0 0 0 0 0 0 536070.2 333907.4 418404.3 117071.6 0 0 0 0 418284.5 594459.5 0 0 220296.6 204802.3 0 0 0 0 255471.5 0 357165.7 0 0 203717.6 0 0 0 0 0 0 0 0 0 0 0 247919.7 424013.8 320801.4 0 0 0 0 0 0 435217.1 0 0 0 0 183582.5 0 231820.2 0 0 0 0 0 0 0 299576.8 0 0 0 203374.5 0 261624.2 0 0 234149.8 0 0 257463.7 940534.2 0 0 0 497034.4 0 0 0 0 0 0 0 0 354498.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344387.3 0 0 227212.9 0 0 0 0 0 0 823421.8 0 411256 0 0 0 0 174310.3 0 0 370309.7 0 168844.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719459.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285167.9 0 0 0 0 0 158690.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315554.7 441810.7 0 244788.7 0 0 0 0 0 0 0 0 0 0 0 300522.3 0 217316.1 0 0 0 0 299836.1 0 0 0 0 0 0 0 272720.8 413517.2 193972.2 0 0 0 659700.9 417.2412_187.2 C14640;C19899 Estradiol 17beta-cyclopentylpropionate;Estradiol cypionate;Dolastatin 15;NSC 617668 M+Na-2H;M-2H Multiple NA;NA 417.2412 187.2 4;4 417.2676_278.8 20923277.2 0 0 20653979.8 0 0 19025466.5 26736125 17256713.7 27330145.2 18782946.5 23204268.1 11193962.4 0 22089397.1 15528000 20549935.4 28046113.9 30105393.1 26447879.5 24207190.3 15082908.8 17790074.7 16451966.1 31879919.3 17343927.5 12744272.2 24040511.5 24421725.3 22912945.9 19225211.2 0 0 24881733.4 19276464.3 16390205.2 26171602.6 24446573 25981285.6 19831319.4 34609933.5 29853207.6 29829634.4 27083985.3 29043882.7 29414143 31405360.4 25396739 13572201.7 18295058.7 25203481.5 24761462 15971664.9 19886626.3 13558006.5 24365753.5 26573716.1 29387445.4 24582047.1 23562121.5 20809682.1 22350997.2 16401682.3 30588105.1 23106554.1 24431768.3 20217415.6 18660110.7 21080853.4 14559728.8 18477586.3 23558720.8 23379307.1 32643825.7 25717122.7 24914839.1 17444201.5 31982459.8 31171224.6 35707791.8 22087505.7 24170831.9 31588256.1 20693703.9 21523582.9 20990691.9 23693549.5 20691959.2 31566674 16397291.6 27616277.9 26218603.9 18452703 7468316.2 32476428.2 25049110.8 24555172.9 19420784.7 20280184 20262239.8 20733595.4 19182275.2 17961565.1 28761149.2 18194753.1 20844025.4 28583958.5 22457029.4 18726771.1 27291402.1 26640874 24223369.2 26165613.7 20666983.2 17691720.3 24015323 23461738.7 23605855.1 15730308.7 26460616 28975656.5 26962957.8 21679720.8 14466635.9 25314451.1 26655542.7 18344085.6 26146461.9 27507921.7 24312258.8 22961512.6 28192153.6 25663342.8 22469054.7 30033186 36473916.9 32357532.1 5813900 24260145.5 21406588.7 25590078.3 21338102.5 25003620.9 26143376.4 23507366.3 17096330.3 19501324.9 15713450.3 19931877.9 18811813.3 13464484.8 22708502.9 30500742.9 24579273.8 19791089.2 30184180.6 29842140.5 25093847.1 25005406 24394217.3 27068764.9 24063997.3 17081690.8 24029923.2 21834006 17702435.1 24027483.8 26952159.6 19464819.4 26699636.9 22429465.2 21826612.8 23903042.2 21493297 23904174.2 26778870.3 24382079.9 29301869.5 14838475.2 21922833.7 13957959.5 31923290 26349250.3 33486244.6 23802645.7 20017008.1 19774913.1 26051828.4 23029574.4 23500481.1 28816672.8 33321979.1 19716046.8 5103378.4 25497556.5 26729143.9 22552484.2 17905559.9 10208510.9 12245020.8 23518594.1 12577153.3 26237553.7 12162025.1 23441556.7 26190805.6 20184895.1 28956758.2 31272435.5 29109068.4 28877241.4 24721409.1 28605248.7 23588147.5 30898533.1 24729038.6 19730525.8 24296121.6 28542223.6 23607634.6 18093491.3 25583974.2 20339350.6 17167253.9 18508228.9 21750635.2 25614113 23679551.4 23744564.1 21897322 29158390.3 23779627.4 36501781.4 22764551.8 9418028 22397623.4 24805152.5 21251110.8 25350499.8 24575925.7 32083440.5 14247327.2 19935011.8 14833452.7 17473263.3 17248287.8 22052511 417.2676_278.8 C15272 3alpha12alpha-Dihydroxy-5beta-pregnan-20-one diacetate M-H Unique NA 417.2676 278.8 3 417.2802_279.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24189556.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23443130.3 0 0 0 0 0 23957459.6 0 0 0 0 0 24779290.6 0 28154213.2 23431502.6 35832443.8 0 20923829.6 0 0 23966309 0 29841967.8 0 0 0 0 0 0 32112465.8 32026294.6 0 0 26630877.2 0 0 27927084.8 30329557.6 20406658.9 0 0 21752790.8 0 0 22038271.6 0 21815478.6 0 0 0 26092518.6 0 0 0 0 0 0 0 0 14888155.9 24834091.1 0 0 0 0 0 25132847.7 0 0 0 0 0 0 0 0 0 0 24578910.9 26826261.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27437938.3 0 0 0 0 0 0 0 0 0 0 0 22160696.7 26109175.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27421546.3 23394052 0 0 19159211.4 0 0 0 0 0 32420111.8 0 0 0 27319179.7 0 32971703.4 0 28771807.3 0 0 20490450 0 29599126.9 0 0 0 24089099.6 0 0 19459837.4 0 24393973.1 0 14090402.6 0 0 22771365.4 0 0 0 0 0 29788844.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25510569.4 0 0 29269502 24341685.4 0 0 0 0 0 0 26882664.9 0 28474424.4 0 0 19812789.9 0 417.2802_279.1 C14156;C20737 delta-Tocotrienol;6-Geranylgeranyl-2-methylbenzene-14-diol M+Na-2H;M+Na-2H Multiple NA;NA 417.2802 279.1 4;4 417.2858_211.7 31080339.3 82427226.6 62282527.8 67369508.5 90692460 116920579.5 64575994.1 85027178.9 91742495.2 87339124.2 80571079.4 85537625.3 93935948.6 101903622.5 100543477.3 107496997.4 89508603.5 106646752.5 103760320.1 94040616.4 94449807.9 105252004.6 99500890.6 95608002.2 109298990.5 77413797.1 75863167.6 119308473.4 111907680.1 92925799.3 122375227.7 86775380 91736706.4 80671970.3 99016262.5 102372603.4 108470408.5 120052279.5 102591654.8 87897088.6 108273980.6 98158879.7 109663023.8 97695019.1 100972202.7 114421868.3 106791297.7 89867406.9 83384695.5 85096308.4 83602062.6 86730968.9 72020625.8 68185716.3 114716843.5 102041761.4 113528592.1 106290507.2 129633769.1 88971760.2 96249454.6 116076618.8 92164576 117786521.2 83017826.5 117778971.7 88748028.7 97293851.4 98064084.7 102370970.1 108300541 96224230 97718767.3 90131713 75742251.9 77672905.6 93359890.9 92033071.6 97588470.6 116930348.6 115379609 88243769.2 116062796.6 87036605.4 74387525.4 74612049.8 80151621.5 73898014 129423447.5 86326910.1 105128914.4 92433255.6 86983849.8 96626311.6 95220298.6 84252659.8 128414310.5 64845335.9 62632322.7 63892063.3 81802478.2 73260380.5 73077458.1 102119404.8 101692188.2 87972808.1 90037929.1 88912588.2 93011639.1 98912823.7 100965397.5 95888495.8 92950335.9 95798116 95822434.4 83779870.3 94306940.7 98632777.3 99085342.6 94160347.6 102411667.8 98897606.9 89310145.8 76457592.9 92617352.6 86671648.4 90000858 99083671.6 105586837.5 92570539.4 89406710.8 88289335.3 85013450.6 93487142.1 107850776.3 171319460.8 107560326.6 46739408.7 95993039.8 83209073.6 94483505.6 94054411 100084469.8 97899715.5 114937408.8 95588848.3 90877661.7 92449799.1 81986554.1 56280533.3 46883389.3 56909167.4 121952951.3 112006932.9 129589514.4 118541979.7 106159819.7 96789194.8 106670849.5 104848964.1 91662806 91348730.9 96585557.9 119461679.3 105787730 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12729060.9 11447510.6 13489196.2 13286132.9 11918865.4 11986162.4 9641689.6 11716957.3 11128265.4 6707173.5 5734829.8 7515792 13892751.7 12143139.9 17204391.3 12221267.8 12622286.7 10594681.3 11782386.3 9003566.1 11188809.7 10925065.2 11552022.1 11704292.9 11656673.5 11338438.5 11790011.1 10834294.3 11660697.6 12499534.2 10456762.5 10608874.7 10847571.5 8019049 10080725.7 11968620.9 10669388.8 10997804.8 9964928.3 9755720.3 10119961.3 11108124.8 9125190.7 10983996.1 10609025.6 10735169.2 11993981 11200365.9 8656424.2 9886523.9 10551890.9 9910314.3 9980076 8700185.7 9807064.1 10213749.7 9668543.7 10353950.9 6299662.9 12561483.6 9906100.5 10691964.7 9987393.1 10531711 11937741.8 13342560 12872968.6 13393626.5 9512922.9 13199435.6 12190831.3 13311370 9853660.8 10502189.8 13120059 11422945.8 5454324.3 12251110.8 11091694.6 11031110.3 9778111 9281613.9 9812748.9 10258814.1 10203020.2 9286174.9 10480164.1 10824789.6 10949745.1 10777374.3 10298909.6 10893841.3 9491264.5 7239578.2 4679120.4 8853205.3 12210480.3 10664385.2 9716830.7 10015298.5 10501552.2 10797072.5 11074802.8 7365453.8 7611326.6 9839547.4 9688816.5 418.1678_278.8 - - - - - 418.1678 278.8 4 418.2141_185.6 0 196502.2 61009.1 0 0 0 0 0 0 0 0 0 0 0 0 0 5358157.2 0 0 0 0 0 0 0 0 0 166603.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260133.3 204347 0 89530.6 263964.1 359509.2 0 0 0 0 0 0 0 406648.3 0 1055799.9 0 0 0 0 0 0 0 796038.4 0 0 0 353231.5 7841820.2 0 0 312993.8 113827.6 0 114952.6 385316.7 0 0 0 0 0 0 0 0 0 0 0 0 0 212003.3 248832.4 432549.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495453.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2056265.8 0 0 0 0 0 0 190320.4 0 511567.9 0 348051.6 408318.7 0 0 217683.4 196187.9 0 109306.4 0 245423.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126854 268030.1 0 0 0 0 0 0 2971.9 0 0 0 0 0 0 0 0 0 0 31529.4 0 0 0 9240761.1 0 85442.4 0 0 0 0 0 731659.5 0 0 0 0 0 576600.9 0 0 0 0 0 0 0 0 0 0 0 0 564650.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418718.1 661852.2 0 1791894.2 418.2141_185.6 C10603;C12070 Lunarine;Pulvomycin M-H2O-H;M-2H Multiple NA;NA 418.2141 185.6 4;4 418.2706_278.7 3836421.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5416830.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4147999.3 0 0 6937079.4 0 0 4739132.5 0 0 0 11507957.4 11434606 0 3923344.8 0 0 0 3335655.3 8323689.3 0 10367975.6 0 0 5044106.6 0 0 4324855.7 5276333.3 0 0 0 0 5246085.6 0 0 0 4417701 7918426.9 0 0 6294537.5 0 0 5042035.8 3952187.3 0 4768887.4 1204630.9 9483720.1 0 4110028.1 4464152.9 0 0 0 0 0 0 4254223.2 0 0 0 0 0 3741793.8 0 2945509.5 0 9035608.1 0 4714106.5 0 5055468.9 5357174.7 0 3792693.7 4169562.4 0 0 0 11417762.4 6535959.3 0 3596330.4 0 4679580.2 0 0 10856198.7 5053790.3 4106443 5269239.6 4600529.4 4489154 0 0 6708348.8 0 4550373.2 0 0 3541576.2 4161948.4 4909089.3 11145775.2 0 0 4253861.4 0 2441864.9 3460900.3 5285366.8 10369221.8 7505814.5 0 8236502.7 5468342.8 5598456 5628555 13304168.1 4714059.5 2911889.3 6142106.7 0 5201095.8 0 6663298.5 4299848.8 4465823.2 3687903.4 7700176.7 4050102.3 4474138.8 0 0 4666186.8 0 6234342.3 0 4527224.7 4074693.1 7357936 10111286.7 0 890399 7552714.1 5866750.7 5346577.5 4331853.2 2617347.8 6742918 6473089.5 6075474.1 3794637.4 0 2748547.5 0 0 6811770.1 5412623 0 0 8818191.4 0 3100922.8 9632744.6 1916495.8 0 5217406.1 5884964.9 0 5056516.7 6224386 0 11110503.4 6347763.7 4541538.1 0 5563199.1 0 3115123.6 0 4599626.7 0 4060600.5 0 7412270.9 7516641.8 3207800.9 0 5283899.2 6819077.7 0 1855683.2 0 4866249.3 0 0 9432010.4 4670728 6382123.8 0 4351474.6 0 0 2604995.8 5422766.5 418.2706_278.7 - - - - - 418.2706 278.7 4 418.2817_259.3 10523794.6 0 3903912 0 0 0 461750.9 2313326.5 1085506.4 0 0 0 0 0 1538163.7 0 0 0 1916401.1 5095522.6 4016728.7 805098.2 149917.6 0 3946343.1 6459277.4 8306135.9 0 3170470.1 2966214.5 2389154.6 5544184.6 2784477.4 5574452.6 0 0 3609284.7 0 0 1506339.7 0 750752.5 0 1408831.8 0 0 0 0 0 0 653132.7 0 2506899.5 2456785.8 1213517.7 0 0 0 0 0 1313064.1 0 0 0 0 0 0 0 0 0 1527180.5 9368270.9 0 0 1887727.9 0 0 0 1926406.4 0 0 0 0 0 0 0 0 3635485.8 0 0 9786921.3 0 0 0 1657216.4 4359909.7 0 2394821.5 1490678.1 0 0 0 1528551.4 0 2413492.3 3565891.2 0 1288674.6 0 2270226.6 0 0 0 0 0 0 1446669.8 0 5927093 0 0 0 0 3080887.7 0 10488681 0 0 0 0 0 0 0 0 0 1359428.3 0 0 0 3574892.7 0 0 561681.1 0 0 7329388.2 2945643.2 1866883.5 0 0 886556.4 1329997.2 0 0 0 0 0 0 0 7493194.3 8865432.5 0 619371.8 0 0 0 1037113.5 1086671.7 1421934.8 0 0 4935950.8 0 2596936.1 3121493.1 0 0 0 0 0 0 4863058 0 0 0 0 0 0 0 0 0 7157019.9 2354942.4 2292168.8 0 0 0 0 0 1797353.4 0 4570812.5 0 0 0 0 2771680.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1795896.3 0 0 2611272.6 0 0 0 3432924.6 0 3999269.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2817_259.3 C15720 Lyngbyatoxin;Lyngbyatoxin A M-H2O-H Unique NA 418.2817 259.3 4 418.2883_209.7 9909900.3 20785567.8 16499491.8 16894383.5 21547173.8 26685502.7 18182668.5 18731447 23159479.3 22567621.6 19805527.5 20704860.7 22338072.2 23764551.9 23949575.7 24212325.8 20933545.2 24237624.9 23566400.3 22443959.6 23584946.2 28181810.1 21149342.7 22576033 25347009.9 17847840.3 17579211 27361918.4 32930849.7 21603198.6 27468164.9 20315590.4 21446389 19397570.2 37361618.3 23519864.2 24839617.8 27180659.6 23815626.9 21054086.1 24592499.3 22759236.7 26096694.5 22697900.3 23254551.1 26147550.7 24180639.7 21387099 19322646.8 19993228.7 17516018.3 19988763.6 16419175.5 16139764.6 26843154.5 24792083.1 27079443.7 25371457.1 30923047.5 23501344 22339463.6 28922143.8 22740659.4 28324593 19700879.5 28478479.1 21489625 23496155.6 23854845.2 24646012.5 25302137.3 22076611.8 24291088 21822838.3 17693578.6 17590685.2 22125988.9 25235538 23047860.1 27755443.9 26985146.7 21573862.9 28589182.9 21084841.4 17508585 17184638.4 18689669.4 17583783.2 32550999.8 20618038.2 24206325.2 21507654.2 20983932.4 23014786.7 23832873.7 19890250.4 30424596.4 15236989.3 15993369.2 14676266.1 18685597.2 15534904.3 16442689.5 24025129.2 24139788.1 20010158.2 20611122.1 20789852.3 21849462.7 23583790.6 23749151 22595990.6 21742967 22116943.3 22774519.4 18980961.1 22071632.8 23428071.5 23146690 22148846.3 24109331 23600141.5 20833566.4 16756393.3 21932034.5 20816642.3 28654605 23876954.1 25394773.4 21489257.7 21403293.6 21294630 20234310.6 21866321.5 26213972.9 43502124.3 26175912.6 8967587.8 22811660.6 19122197.1 22583211.8 22324330.7 23840680.5 23843398.8 28104992.4 22879527.1 21550584.2 23100910.7 18764359.9 14063951 12796450.3 15181913.3 27738691.2 26440470.4 43004899.2 27198376 24744810.5 23169045.6 25150944.3 24380516.6 21712023.4 21969926 22778771.6 27378739.1 24941691.7 25353050.4 24730171.1 24384265.2 22392410.2 23072417.1 23971994.3 19546620 22798610.8 15781805.4 18216761.8 23526666.6 24376063.5 23193509.9 23093890.5 22960472.3 21923767.8 22255135.4 21808857.6 23215016.2 21647726 23086855.2 25694740.9 21408963.6 20011321.9 21563487 20787604.4 27015713.8 20587485.6 20460154.2 25907737.5 21475307.3 24206754.2 19464768.8 15229142.3 21937088.1 16480554.6 15813120.9 24846733 23845495.1 22189112.9 22917315.8 22143505.3 27239276.6 22573190.2 25975535.9 30956666.7 20590004.8 22009059.4 30978972.5 23413171.9 22579240.2 21207936.1 24013457.3 24356733.4 24636917.2 20800657.6 19404490.9 16728845.9 16760941.5 22888202.4 20312181.5 22313108.6 18267556.9 27546684.6 24031085.8 25358911.6 25856481.5 23500995.6 24059377.1 0 19465768.8 28018608 23529800.5 23111726 25127353.6 26433926.5 25516312.7 25920056 13983685.9 11982305.5 17474971.5 17662706.2 418.2883_209.7 C15720 Lyngbyatoxin;Lyngbyatoxin A M-H2O-H Unique NA 418.2883 209.7 4 418.3255_279.3 1375974620 1524203591 1411780659 1421827780 1499645125 1845480078 1603804335 1688053351 1854338130 1820920924 1609657620 1824362297 1897556159 1959239870 1931667127 2085258955 1859220213 1985139529 2141020392 1981156228 2083337538 2232540930 2094541945 2142172423 2333451825 1912730708 1930270022 2456082040 2519100699 2086121881 2374224151 2113379329 2062199810 2115115387 1955892814 2198232221 2416024678 2377084376 2248393980 2059092975 2397064868 2175388901 2304092673 2164947975 2241665910 2413571361 2208463529 2114443584 2114312646 2170375535 2193107457 1943189016 1613126272 1621374970 2352391266 2099131948 2213722799 2302266664 2267898061 2012801792 2153255811 2397345747 2094790899 2430665128 1997646385 2351206799 1958925552 2137400004 2056578490 2143210184 2207393023 2057247013 2112541012 2070061944 1844134485 1796279947 2046877417 2205787463 2156530563 2304065520 2487053939 2014029727 2387971973 1888668451 1739385539 1689510833 1868413586 1750872880 2600985584 1916699500 2328551621 2164419769 2012151432 2247456985 2100440576 1816080350 2193171829 1441657940 1393146683 1411186618 1928201968 1744026678 1728852766 2085554990 1971819691 1924596228 2077719157 2048091872 2031152356 2153412685 2191337891 2113321029 2045595724 2122214258 2048591801 1975022215 2098879402 2137226309 2073240608 2033966080 2261612847 2116648680 2009015120 1809764310 2048656702 2043787394 1737459296 2164163838 2216825610 2098749736 2062558938 2054349665 2002620043 2099512737 2114121218 2776093227 2298300643 890393814.9 2110360525 1975811003 2130855218 2052533564 2240560912 2185574467 2314491564 2076090662 2056862272 2043646579 1930692119 1366560398 1116064915 1388774046 2361565580 2358079422 2040468453 2138466490 2323008970 2112736647 2244785626 2181872230 2116578497 2017147728 2159476813 2211933206 2217834972 1834269808 2288771480 2308744498 2195689515 2217144278 2066753413 1998257702 2135010871 1653090491 1868459224 2266155585 2075145134 2275868363 2108377391 1936281510 2048449490 2184189761 2058519920 2210976077 2045492439 2284599650 2313764838 2044278525 1891938657 2018495062 2065306201 2320374177 1904491820 1911545981 2291482531 2057605775 2281939392 1316214154 1446499950 2044503638 1722065250 1770543386 2175339490 2080137977 2097712789 2224273273 2077905588 2215141880 2165053594 2388992534 2300441329 2086620785 2083543017 2283280826 2172675537 2140317219 1936911799 2178892578 2191726216 2196045756 1995138210 1902403543 1830609855 1847735624 2014958760 1927988732 2078678652 1972244634 2207322540 2065272185 2132604014 2102804604 2185916436 1937079897 549998710.1 1903190064 2477232732 2084426649 1999833881 2040094826 2270939990 2083837285 2158068621 1532470906 1555875434 1934622530 2155672539 418.3255_279.3 - - - - - 418.3255 279.3 4 418.4813_278.8 8506688.8 9313332.3 7645437.1 8883539.6 9746069.7 9700532.8 7795808.4 9698375.3 10630516 9733732 9048475 10219136.8 9847108.5 11013724.8 10248165.3 11240528.3 10189554.9 8970379.9 11427395 9807899.4 11483752 12506895.3 11145934.9 11469391.1 12466473.6 9567372.8 10508912.2 12249778.1 13250677.6 11965471.5 11980853.4 10946715 10332721.1 11546071.8 15839693.5 11265116.9 12500062.2 13134937.1 12878207.2 11100741.6 13155972 11537737 12054575.8 11693795.9 11877089 11228698.8 11674718.3 10903413.5 11913902.4 11077149.4 11953324 10893976.4 8587810 8760251.3 12226858.3 10898341.4 12098133.2 12041352.2 11512415.9 10539122.7 12325648.5 12223976.8 10550190.8 11338369.8 10351058 11359666.1 10594754.2 10776777.6 10502620.8 11592485.1 10994208.8 11203515.3 12245903.1 11550611.3 11472799.8 11563476.5 11259779.8 11078884.1 12678709.9 13161227.2 14495003 10475668.7 12678831.2 10926388.9 9147539.4 9731205 10106073.9 9968728.9 14528997 9458020.5 13048643.7 12338472.8 10197989.2 11833536.1 11222662.9 10088764.8 12597628.5 8080602.4 8606715.7 8064449.7 9595258.1 9037909.8 8985420.6 10776120 10302371.2 9584214.9 11032431.4 11172445.9 11236946.3 12249048.3 11963155.5 11309469.6 10572054.1 11247493.8 10706432.2 10916906 10836408.3 11144294 10683671.6 10585286.7 12032490 10926736 10335202.6 8861002 10702459.6 10603035.5 11379426.2 11319330.3 11568440.7 10646933.4 10569224.7 10460070 10413657.3 10793180.1 10695056.9 14915935.6 12483056.8 3876475.3 11162250.6 11728389.4 12456571.8 11875543.7 13686574.9 12674460.6 13878200 12353428.1 11284180.2 12083565.1 11058794 8425828.4 6792073.9 8124629.6 12713321.2 12247891.8 15536933.7 11918007.3 12655538.1 12649519.9 12163789.1 12177456.5 12565052.1 10830857.3 11748166.2 11220054.8 11392851.5 9983897.4 12277463.5 12743032.2 12939921.4 11586443.7 9563232.4 11027951.6 10494543.3 9375589.1 10340296.9 12181165.3 10230978.9 12977708.4 10725290.8 9391277.5 11164306.3 11706660.9 11479062.2 11210816.7 10151519.8 11801012.3 12796946.3 10792827.5 9755744 10542945.3 9861221.8 12229405.7 11015634.1 10490373.1 11997642.7 10223527.3 12634266.4 10479521.9 8122626.2 11771249.9 9713044.3 10518670.8 11425076.7 11527066.9 12103346.8 11329788 11944950.9 12959995.4 12087083.9 14421129.9 12748358 11998179.8 12833841.3 11624129.5 14284933 12063936.2 10851439.4 11668526.4 11913350.1 11368351.8 10031822.6 10680085.6 10461699.2 10785930.9 10438370.1 10117335.8 10683536.7 10650118.2 11563238.7 10914819.8 11099836.4 11273380.5 10830817.1 9113527.2 5025189.9 9816550.4 12474495.8 10100466.3 9976739 10282608.2 11991616.6 10642742.3 11052034 8060029.9 8427069.7 10097357 10738015.7 418.4813_278.8 - - - - - 418.4813 278.8 4 418.6625_27.9 0 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3199116 4771144.7 5721918.1 6605641.3 5251089.1 10740893.9 7640552.5 3605766.4 4949327 7705934.4 2821503.4 5892442 4813082.9 3665170.3 5679912.7 2655503.5 3157781 3369034.8 2962064.3 4530407.9 6690576 0 0 0 0 0 0 6887414.3 8149387.7 5747465.8 6060966.2 7680795.3 7482732.6 7539074.1 7896296.9 7055964.6 12249076.7 6497955.3 9152644.4 5993662.6 4100663.7 4227528.3 4940896.2 3822164.1 4988087.2 4013325.9 2874595.5 3184032.1 5161561.6 3827897.1 3507423.8 3327719 4440719.9 3728411.7 6235627 3530040.1 4812112.8 3418391.2 4893921.3 3735331.4 5096643.9 2222482.3 3688064.3 3738241.8 3851415.4 6317719.1 4933202.4 3659799.3 4009010.6 4745831.5 0 0 0 0 0 1006669.3 3213974.3 4987804.1 3437680.1 4052885.7 4423432.4 4321098.1 3176505.6 5766387.8 5630696.8 4894705.5 4299657.8 4902535.4 6444726.3 3576867.2 4907647.7 4427386.6 5538964.8 6216746.8 5571192.3 5011938.2 4818210.2 2145165.7 0 4120265.7 8794403.1 9042970.5 6702388.4 8983214.5 4969613 6816462.4 4228793.9 2621488.7 3654148.8 3974839.5 5916729.1 3816847.1 10674221.2 6159910.5 6904315.4 3643275 3225066.5 5645365.5 5470527.1 6478082.4 0 0 0 0 0 0 6689958.4 5369641.3 6725552.3 6054176.9 5197420.7 8509248.5 5866683.4 4601649.2 4715011.3 7285703.4 3887579.9 7121317 6573191.4 9329357.8 4967046.1 5755127.9 3835076 5039853.4 5190961.8 4276443.6 0 1857349.3 7714852.6 8759119.3 6187041.8 8358900 6057877.4 6158116.4 6154978.8 3844645.7 3405181.7 5118970.3 3685676.2 3011496.1 4383855.9 3426442.7 3365249.8 4218323.7 7863560.3 2764104.1 3654263.2 1350658.4 0 0 3580618.3 418.7976_25 - - - - - 418.7976 25 4 418.9044_144.8 0 0 0 0 229545.5 365612.6 313263.6 0 0 293768.2 0 189732 209982.8 90977.9 51669.3 115871.9 163698.7 0 336225.1 295027.2 0 63808.2 31903.8 301867 0 0 0 203084.2 102970.8 0 201181.7 366398.9 208860.6 194870 355895.4 137994.2 0 0 114156.8 0 0 0 154214.3 0 279788.1 0 0 140976.1 0 0 0 0 0 0 0 0 0 0 161545 0 0 0 0 0 0 0 0 0 0 0 0 117811.1 0 0 0 0 0 0 0 0 0 0 0 223981.1 0 191467.7 0 270680.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81144.2 0 0 0 0 0 0 0 0 0 0 0 0 120624.6 0 159650.4 300027.7 237783.3 269641.1 175150.8 0 0 0 0 0 297378.3 0 95343.8 168366.6 0 0 0 0 0 481384.2 0 80541.5 168973.7 0 0 0 0 0 0 0 0 0 0 0 147656.2 110604 236623.6 0 0 161795.5 188416.3 145440.6 0 0 95554.6 128343.1 0 0 0 327552.8 332971.6 0 128955.1 0 273492.9 0 0 0 0 0 0 0 0 0 0 0 0 484813.3 0 0 0 0 0 0 0 0 136015.7 0 0 0 0 0 0 0 0 0 238585.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74395.6 0 0 0 0 0 327321.6 0 0 0 0 0 0 0 0 0 0 0 0 418.9044_144.8 C13622 Dibromobisphenol A;33-Dibromobisphenol A M+Cl Unique NA 418.9044 144.8 4 418.9333_25.3 8735390.5 16875078.9 14462937.7 13005414.7 7202103.2 7280185.3 6491010.2 7906107.8 5751727.6 5469019.4 4420891.3 5083637.6 7854154.3 3609522.3 4425443.1 5721711.6 6353740.9 7944559 4932753.8 7260641.8 5270443.7 5541591.3 6054165.2 4782321.8 4779535.2 11447055.2 9785935.7 4021863.8 6377636.6 5580343.2 5715524.8 8364252.5 4451872.1 3795164 3377902.8 4367332.8 5255159.8 3458006.8 5880356 7778383.2 5256651 4101169.2 4791201 5882041.5 3771208.7 4849737.8 6303751.1 6278733.8 12900040.5 12121589.1 14894619.5 17494547.3 6989365.2 6917358.1 7328631.2 5603530.3 5756681.9 8008032.8 7786374.3 9131163.5 7666287.2 2690924.3 5886394.6 7242130.6 7020132 3667087.1 6977398 4507664.9 6163894.2 7318853 4256412.1 5471622.1 6793752.6 6226840.6 6110312.4 7195578.4 5993128 5660273.4 9036210.7 5563175.2 10656511.5 7191031.3 7055199 7291112.7 2665232.1 4174132.8 4242922.3 3995013.6 11526507.1 750443.4 6531961.7 13469426.6 5608184.7 2810112 5455927.7 3754190.5 5061409.4 11449606.8 7995682 13380878.4 17332635.4 8426457 8194367.9 3517718.8 5500925 6741825.9 6324219.2 7415182.7 6172522.6 4599663.5 5264765.7 7661376.9 7856045.3 4546836.4 4987539.2 3836417.5 5051065.4 2517124 9528852.7 3942387.5 6149015 4374260.8 7562136.5 11285639.8 7506791.8 11871832.9 7182835.3 5353922.8 5309552.1 4373070.2 3626266.5 3894543.2 4781159.8 5173631.5 5822427.7 4584212.5 6363846.7 1417362.8 5550125.2 5293514 8783024.3 5632826.7 8645965.7 6626826.7 10365081 9518814.6 10369133.1 7944479.7 15093357 12120378.3 8452853.8 9078885 10183215.5 4124329.4 3350729 6735150.5 4454856.6 6230229.2 7514091 4542017.5 4187477 11237887.7 4981128.7 4649313.4 4758847.7 1254896.1 5057229.1 5562498.9 4152185 4987019.2 4148075.6 5754240.6 2533493 10584228.5 11198035.6 5825679.1 5219983 7234647.9 5092383.3 5932771.3 5806584.7 4082060.9 5123030.2 6072071.7 8625133 8011903.3 3956189.4 12918450.9 4055447.2 6232164.3 9725673.9 6812793.9 11592520.4 10492717.9 5990652.2 3225504.1 9777775.3 6836307.7 16672029.7 14037616.4 7188737.4 6704378.9 5442392 8237277.1 2765132.4 5591751.7 4433467.5 3375344.8 4822346.7 5987334.9 5249696.4 6905366.2 3496625.5 6174592.2 3182923.6 5295039.1 6136317.6 4020796.6 2693020.8 3358435.8 10415193.2 8770009.3 6901074 5985399 10024957 9988862.1 4993459.7 5968063.1 5342267.6 12759251.5 7138266.5 9714308.9 3140737 3247988.4 0 6340901.6 7790649.7 7819179.1 7676895.7 4354526.7 5160827.3 4716546.2 11320575.5 7114220.5 7397513.2 17119013.8 10611374.6 418.9333_25.3 - - - - - 418.9333 25.3 4 418.9493_226.3 0 2333046.6 7921336.2 8401045.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8484525.2 8693474.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8368550.2 8354378.9 2938423.9 2488984.6 8233737.5 8024715.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8277836.7 8796958.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8340194.3 7687423.3 2271589.8 2719084.8 8193101.4 8471138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7784957.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8240222.9 8384210.3 2577564.1 2688833.1 5974812.2 7969546.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6381616.6 7931074.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8915168.7 9355265.3 3050504.1 2459025.8 7841621.1 7733400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7792175.2 7907863.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7601745.6 7216718.8 2704576.7 0 418.9493_226.3 - - - - - 418.9493 226.3 4 418.9679_236.8 0 1082418.6 0 0 0 493127.9 844311.9 0 524143.3 0 0 609389.8 678540.7 0 757512.8 0 0 0 758496 663600.1 0 0 567848.7 0 0 0 0 0 332215.6 0 509542.7 831673.2 0 0 633998.4 0 0 0 0 482433.5 519907 0 0 0 434087 379069.1 0 275956.9 0 3703229.9 0 2240193.7 0 0 608018.9 0 0 0 0 571390.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568897 0 390962.1 0 0 526224.1 0 0 438284 0 806193.3 0 513013.7 0 433075.1 0 0 0 487081.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311687.8 0 0 0 0 0 0 0 0 550602 0 0 0 0 0 0 0 0 345530.6 0 0 0 0 0 0 429983.2 0 1016083.2 0 0 0 0 0 0 0 0 0 0 0 0 1057143.7 0 0 0 1495769.8 1850215.3 0 0 0 0 0 0 240316.8 0 0 0 0 0 354292.5 86481.8 0 0 0 0 0 0 0 0 0 0 0 0 242760 0 0 605636.6 0 0 0 0 0 0 0 0 0 0 0 0 0 1154860.9 0 994626.5 0 0 312298.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828673.4 0 0 0 0 0 249357.1 0 0 0 0 0 0 418.9679_236.8 C08001;C18736 Melarsoprol;Fomesafen M+Na-2H;M-H2O-H Multiple NA;NA 418.9679 236.8 4;4 418.9732_116.4 113979 91748.6 0 0 106190.1 0 103072.2 159660.1 95136.5 184479.3 126813 0 50371.1 0 93292.8 89108.2 0 146298.6 84372.8 57847 0 0 55298.4 0 0 0 0 0 96541 95459.8 42193 95129.2 86102.2 0 113844 78084.7 0 0 0 58783.8 0 67501.8 39940.8 0 148360.8 82716.1 0 0 0 0 95489.9 44590.5 0 107729.2 0 131139 139854.2 125353.3 0 58819.8 0 112081.6 0 0 0 96591.3 0 0 0 0 0 56018.6 0 0 0 52999 0 0 0 0 125531.5 0 0 82157.6 0 65155.4 0 114969.5 0 0 154445.7 0 0 91117 39317.8 0 139437.6 0 0 69669.3 121155.4 0 0 0 124043.4 0 0 0 83380.1 0 0 0 65074.9 0 0 0 0 0 0 35832.6 0 79349.4 0 0 112080.5 0 165070.7 91167.6 25402.8 0 0 116778.1 0 106222.7 0 0 0 0 106627.3 0 62094.5 0 0 0 0 0 0 0 86623.7 0 54873.7 0 113509.7 77936.8 225481.4 0 0 0 86240 90032.9 0 0 0 58854.7 100802.4 0 128007.9 91461.8 68526.2 76214.6 76713.5 0 0 0 0 132320 67831.1 0 0 0 0 0 112187 0 75821.1 91893.1 0 0 0 0 0 90818.6 0 0 0 0 0 113935.8 89316.8 68101.4 110979.6 71212.2 140138.2 0 87827.2 129263.3 0 0 0 41405.5 0 0 0 0 79345.4 0 0 88125 110183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83763.3 126447 0 0 0 0 0 418.9732_116.4 C08001;C18736 Melarsoprol;Fomesafen M+Na-2H;M-H2O-H Multiple NA;NA 418.9732 116.4 4;4 418.9732_24.8 0 0 0 0 0 4214516.4 0 0 0 0 0 5777075.3 0 0 0 0 0 0 0 3887110.5 5387169.9 7745480.6 0 0 0 0 0 5289760.7 0 0 2774644.7 0 0 0 0 0 0 5423725.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6589257.1 0 0 0 0 0 0 0 0 6999743.9 6036002.8 4587083.9 6430348.9 0 0 4475096 3420401.2 0 0 0 0 0 0 3663452.2 0 5306166.5 0 0 8976928.8 0 0 748109.9 4283024.3 3600849.9 6183774.3 3205616 0 9878384.7 5713029.3 0 3073981.3 5833973.4 5640875.7 0 0 0 0 0 0 0 0 0 0 6025038.3 0 0 0 0 4083063.6 6164446.6 6747763.4 0 6144500 0 8075058.9 0 0 0 0 0 0 0 0 0 1697891.4 4945005.5 0 1968162.3 0 0 0 6843936.4 5567748.7 0 0 4743167.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4189209.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6197373.1 0 0 4346262.9 0 0 6542990 0 0 6036611.8 0 0 0 0 0 0 0 5678503.5 3892817.8 0 0 0 1034740.9 0 0 0 0 0 0 5830796.4 0 0 0 6414371.6 7055720.5 0 6108385.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4351530.7 0 0 0 0 7328625.1 0 0 0 2849612.6 0 0 0 0 0 418.9732_24.8 C08001;C18736 Melarsoprol;Fomesafen M+Na-2H;M-H2O-H Multiple NA;NA 418.9732 24.8 4;4 419.0501_204.2 0 0 0 0 0 0 0 0 0 0 0 0 0 999263.4 0 0 0 0 0 0 0 0 380633.6 0 2068516.2 0 0 0 0 370114.9 0 0 0 0 466980.4 412094.4 0 2375104.1 536025 0 0 0 704493 945093.8 0 444218.4 0 0 0 0 0 0 0 0 0 0 0 0 0 168062 0 506893.7 0 0 0 944897.4 0 686674.4 0 379130.2 229734.6 0 0 0 0 0 476088 0 170598.6 0 436928.9 0 109124.3 386744.4 0 0 0 0 375615.6 0 0 0 0 3708531.2 0 0 319364.2 0 0 0 0 0 0 0 772794.2 1552247 481814.5 315696.3 0 154381.3 0 0 0 0 0 0 204123.8 0 349253.9 0 0 0 0 0 178763.2 279083.8 0 0 0 1606579.5 0 1015719.5 0 0 0 0 0 0 218948.3 0 0 0 0 0 1304821.5 288985.4 0 0 0 0 0 0 0 0 506807.1 0 113648.3 0 0 343799.8 0 824301 0 2299333.7 0 0 3086059.1 0 519951.4 471413.2 0 520611.8 0 0 0 0 63721.4 0 0 0 416624.4 0 468157.3 0 99238.4 130384.6 0 0 0 0 1357215.4 137076.4 57141.9 246809.3 632890.2 0 0 0 0 0 0 0 0 0 0 0 218643.3 328138.5 0 0 0 0 0 272122.4 0 0 0 263461.2 265582.5 294386.5 0 510221.9 0 0 0 2997300.8 0 0 270892 358535.7 0 319682.2 0 306521.8 0 0 260495.6 2999775.9 0 368826.7 415553.2 0 276306.3 0 0 0 0 419.0501_204.2 C12366;C18709;C20503 Tetracenomycin F2;Tcm F2;Decaketide tricyclic intermediate;1-Hydroxyversicolorone;Hydroxyversicolorone M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 419.0501 204.2 4;4;4 419.2071_183.5 0 1607569.3 867081.4 0 0 0 0 0 0 0 5084075.1 0 0 0 0 0 0 0 1173247.4 0 0 0 0 1891033.9 0 948035.4 631364.3 0 0 5137125.2 0 0 2977875.3 0 0 3255645.9 2778631 0 0 0 0 0 0 0 0 0 0 0 0 845408.6 2710726.1 2946036.7 1541149 1228056.9 0 0 1557846.9 1791696.2 0 0 0 546955.9 0 0 0 0 0 0 0 0 2306116.1 0 0 0 1866397.6 0 0 0 0 0 1403205.4 0 0 0 0 0 0 0 0 0 0 2075168.9 0 0 0 0 0 0 0 3632498.2 1866603.3 1180314.5 1415096.5 0 0 0 0 0 0 0 0 979128 0 0 5186988.2 0 1940549.6 1911410.5 0 0 0 2510288.3 0 2000524.4 0 0 0 0 2359709.8 0 0 0 0 1028428 0 0 0 0 0 0 0 0 0 0 0 0 1181761.8 2009713.1 0 1658139.8 0 0 0 1533951.9 0 0 0 0 0 0 0 0 2863695.8 0 5283728.3 0 0 0 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845757.2 1227919.7 1310514.9 1360781.3 1649338.8 0 624545 0 855429.3 265398.6 1449866.4 909794.4 1634672.5 925681.2 1065364 1484281.1 1640120.9 1289952.4 1124672.5 1249357.4 1387604.9 2032424.9 1184890 0 1109751.3 1421169.7 0 1020386.5 966643.9 1005278.6 1229412.2 0 1200518 1025295.2 700487.8 985899.3 1104732.2 1104556.1 0 1143937 1031641.5 1314934 1259092.9 949428.4 1018374.5 1567502 955884 1284251.1 961494 0 1065406.9 1084661.7 1109443.5 0 1102282.4 1060594 1132526.4 1037949.4 935695.8 1035585 3426941.8 862377.8 1330233.7 1621944.1 1159123.7 0 1440841.2 1078596.9 998656.4 898741.5 1111895.2 0 1548221.2 1751814.2 1500243.1 0 907597.6 3752584.8 0 0 1461113.2 0 1118637.8 0 0 1174134.3 982383.9 810432.4 0 915022.9 0 868406.7 0 828144.9 741064.6 906865.1 1007243 1161882.4 0 820663.1 0 918814.6 876208.1 764792.2 0 802793.9 0 0 756924.8 539798.1 0 0 0 2710694.9 0 765692.1 0 0 0 0 0 1716373.7 1016572.1 0 0 882648.7 904014.7 0 0 868425.3 808820.4 1042568.4 0 0 0 894008.3 0 0 0 0 0 0 0 0 1104646.4 921456.4 1163011.8 850726.7 0 0 1087430.6 1037857.2 0 0 0 0 0 4220751.1 0 0 0 0 1025633.6 0 1127611.5 0 911061.2 1250821.7 1081718 0 419.3196_292 C15636 6-Ethylchenodeoxycholic acid;6-ECDCA;6-Ethyl-CDCA;6alpha-Ethyl-chenodeoxycholic acid M-H Unique NA 419.3196 292 3 419.3284_278.6 190341650 216811526.5 198122288 200257387.5 213751713.6 250308744 218786977.8 241535566.9 265060623.6 258573884.4 225790124 259767411.2 265548974.3 271423790.1 270496914.4 289246190.2 258625901.3 280633423.5 302231434.1 279808364.7 294156145.5 310586409.9 291759431.2 300172340.4 328707128 272667382.5 269070484.1 347061197 353911720.8 293270417.2 335693458 297862112.6 290199299.5 293963912.2 275827497.7 310204614.6 339845795.5 338234612.3 316381289.8 288295246.7 338955326.1 304897626.7 328327418.9 303606031.8 319038919.7 339317511.5 310098636.3 297491029.9 297131869.6 305159159.5 307164165.5 271924808.6 224707187.4 228442255.6 329111114 295484814.6 307955441.7 323643954.9 320309395.2 282250446.9 303680603.9 336984498.2 294910758.1 337946942.9 283317358.8 331041441 275327429 301178196.4 287583616.9 301968674.9 307889676 288492918.5 296280525.6 291877820.2 255327715.7 248944524.8 289060194 307993941.8 306304688.9 323429992.7 351891972.2 283493535.4 337249414.4 262562386.3 242940544 237918687.6 265566183.7 246873976.1 370671806.4 272655493.2 329714711.4 306991849.3 280776516.6 313574154 295039669 256782695.9 312049756.5 204341660.5 196739982.4 196736706.2 271603706.7 244549121.1 242981552.7 291585800.2 276729552.2 270611125.8 293716857.9 288084303 285663768.6 303134360.7 309414055 297905172.9 290380826.1 296632366 288137260.1 277358972.9 295119559.6 300362354.1 293193315.7 286806952.7 317825894.7 297974265.5 281845198 253985170.8 288232571.2 287278808.2 245509930.7 305134712.3 315818826.9 295221877 289286167.6 288889361.4 280813590.2 295132391.7 296720800.4 394973757.5 322637229.3 124038298 297810596.2 277992092.7 299529672.5 287816199.6 313870456.6 306874920.1 325767018.5 290890474.9 289870434.6 288376027 269603669.9 190412359.4 155628069.5 195331490.9 331367360.5 331537639.7 290892740.6 302390932.2 332030015.3 292507153 315595714.6 312255895.9 297150605.4 285317326.9 305438451 315236400.5 313072001.3 263975498.7 324408816.1 324985589.3 309346877.7 310691363.5 293786649.2 279394959.8 303096543.3 231121795.6 260690988.8 321614886.7 291813173.6 320014804.9 300095271.5 269889261.8 288123391 302546004.9 282954798.8 309119972.5 288460339.9 314896117.4 325331890.8 287832221.2 264196844.7 284366818.5 287986362 325434197.6 267932832.1 266666397.3 321117554.2 283959128.5 322285403.8 186934947.3 202544726.8 285495345 239990583.2 247147771.2 304984115.9 291752703.6 295246332 311089688 294390728.4 310848822.3 305028477.1 335616641.2 322568490.5 293233924.8 293058578.6 320307762.9 304804969.9 303160473 271846435 308068981.2 305038280.7 309723197.7 280837096.1 267422278.1 255896331.6 260600059.9 283506420.5 271235528.6 294007304.4 276784410 313505159.3 290412812.3 299345658 297068960.3 307645663 271313181 75732723.6 268872174.2 347874216.5 293627701 282339417.8 286750940.6 321955278.7 292950180 304294053 215361414.1 218451941.7 272551405.7 305145506.8 419.3284_278.6 C17873 2-Hydroxytetracosanoic acid M+Cl Unique InChIKey=MSUOLNSQHLHDAS-UHFFFAOYNA-N 419.3284 278.6 4 419.8968_30.9 2745525.1 2392683.4 3749396 3660455.5 2972689.7 1985889.7 4486766.9 3336795 3583320.2 3374596.4 4230342.6 3634173.6 3873835.3 4478353.3 5561188.2 4809260.3 2714427.6 2835226 3738448.1 3755432.9 3723654 3591686.2 5097597 4186336.6 4501720.4 3445583.5 2339520.2 3510914 2187031.1 3888194.2 4021557.3 3727663.4 4260261.7 4782856 3510105.7 4805974.9 4515918.6 4041231.8 3613604 4305176.3 5664660.7 4293233.5 4705291.2 3432917.9 3925075.4 4532621.9 2539182.7 2849484 2137096.4 3462516.5 3540168 0 0 0 4258566.1 4907553.4 2584728.2 3058598.4 2764439.1 3640112.3 2531692.2 3962298.5 4002812.1 3581593.5 2553358.4 4384578.9 2956504.5 3541047.1 3238262.7 2924829.7 3942487.4 4214861.6 4291384.3 3870752.3 3523125.1 2759644.6 4060860.5 3241560.6 3485907.3 3286494.8 3485082.2 2307181.8 2903066.3 4365585.6 3750428 3782880.3 4479882.9 5187389.7 3428690.2 4511740.3 4646171.1 5161863.2 3504990.8 4842110.4 3970671 4237032.8 3410430.7 4336695.5 5546785.4 1483153.8 0 4315026.4 3588870.1 3541035.5 2701645.1 2852104.2 3459344.8 2883086.6 2117919.5 3187748.9 2803744.7 3790999.5 3087368.8 4477481.4 2060047 2978665 3032438.4 3516125.1 3995658.1 6172267.9 4113336.6 3684054 4238785 4438827.2 3468589.7 4310733.1 4983888.4 4071866 4372204 3092833.5 4044969.9 4035384.5 3722840.4 3755356.2 4469321.1 4878611.7 3674157.8 0 2999630.3 4123149.8 4068599 4106420.5 3701842.9 4541280.4 3738601.1 3906814 2248191.4 5544049.3 0 1372083.4 2143636.8 2691526.1 3722519.7 3928455.2 4608327 4499926.7 3850320.1 4019324.8 3320056.9 1942304 4497889.8 4684997 5073544.7 4608461.7 5453863.9 2635510.6 4217987.7 3555084.1 4343787.9 3179159.6 4967534.7 4221208.3 4230100 4576336.8 3511074.1 4475740.9 4306474.7 3392975.6 3287343.3 3307401.3 4657952.1 4124414.7 4013997.4 4286391.8 2352626.7 3603707.4 3248389.8 4378747 3318156.7 4083632.6 3365222.2 3118951.8 3424067.8 3085324 3046782.4 4273679.3 3389341.1 4562818.5 3694294.8 4564014.4 4965773.3 2996344.9 2671970.6 4532518 2912211 4404700.2 4924403.5 2482732 3975365.2 4890801 4014480.4 3419322.6 3030985.2 2435723.7 3269490.3 3498757 2979255.2 4723785.4 2644781.8 3720299.9 4860787.4 2979362.5 4700753.2 3535239.4 3445230.9 2779696.2 4072681.2 2925405.9 3864353.4 2539339.9 3290841.9 3653533.7 4262221.2 4127689.6 0 3819688.4 3657329.4 3779496.2 3886307 3217955.6 4001995.6 4366751.1 5938708 4868025.5 2744000.8 3418390.4 4447445.8 419.8968_30.9 - - - - - 419.8968 30.9 4 420.0929_179.1 0 173576 33505.7 56258.3 76787.5 124022.3 139053.4 77544.5 31896 75420.2 152545.8 119831 93298.4 96581.7 74287.1 109368.9 142288.3 112108.3 0 170071.3 143060.3 39867.6 147553.8 108370.3 143353.8 5278 0 60717.8 113700.1 43839.2 50969.1 188894 198398.6 535749.6 0 337319.9 550834.3 534116.5 39589.5 139667.7 117285.3 59453.9 43045 181081.4 198728.3 151047.2 185868.4 90587.8 12794.6 0 458309.6 136861.9 0 0 95936.1 97609.5 711848.1 33768.3 93055.1 149972.6 135977.2 373092.4 41871.2 118348.6 156543.1 111828.3 30451.1 161683.1 155871.1 83197.9 9031.8 1614.6 78410.1 216472.3 33455.2 227740.9 129567.1 62261.2 419317.9 42340.6 46656.8 76210.7 136380.5 143218.8 165112.5 121129.4 148596.1 102137.6 240649.5 61829 259129.1 60418.3 195438.7 211922.7 124766.4 236196.7 353559.4 21311.3 47513.1 0 92483.3 12378.8 43828.4 80216.7 15548.9 50923.5 234841.7 103496.1 132087 630784 209228.6 88160.8 148969.2 189011.1 510792.3 168080.4 149249.4 205367.1 77972.7 115623.7 219312.5 464976.4 84127.2 27317.8 85705.7 477969.4 134043.3 80403.7 53391 56725.8 126175.3 112190.4 108019.5 72691.3 33304.5 0 47636.5 0 67751.7 32411.1 142327.8 112736.4 137045.8 253962.3 114596.6 242983.3 0 0 0 0 0 172908.5 59322 54338 382447.7 130837.9 215460.2 152334.3 7497.1 332096.7 18341.3 39348.1 279016.2 29404.9 131787.7 232996.1 204680.7 63242.4 26201.2 80870.5 58343.7 206670.4 123837.6 0 0 53315 111554.4 1151.3 171246.4 86662.2 128938.1 564447.3 209834.2 59829.4 196944.5 0 83250.5 87566.3 131449.6 161389.4 46164 38860.7 62554.2 201291 68737.4 449171.2 34035.8 0 465362.5 0 0 0 109348.6 105848 42685.4 47137 109253.7 97327.1 160395.8 58191 47839.2 71742.8 133252.6 197192.2 63323.7 432844.9 41023.3 83005.9 100068.9 0 43072.4 94920.2 455990.7 0 91558.3 466150.3 418642.4 92906.4 387113.8 44119.3 37862.8 42085.9 39795.2 206479.5 0 48879.6 62210.5 164043.1 0 78924.2 108973.4 51466.8 123629.7 0 0 454826.5 323178 420.0929_179.1 C13993;C17355;C18362 Ciprofloxacin hydrochloride;Ciprofloxacin hydrochloride monohydrate;Nocardicin G;Tepoxalin M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 420.0929 179.1 4;4;4 420.1867_25.9 623690.4 111954.9 101897.6 63859 0 659308.3 78262.2 69132.8 0 783131.9 97701 0 0 0 55413.5 0 0 0 825409.2 0 74336.9 0 94971.8 92828 0 0 0 748283.4 0 0 75637.3 71144.3 54666 82262.6 112485.5 0 100886.8 0 0 1684093.7 129903.3 796160.6 808455.7 138630.8 2462375.9 1219157.2 839843.8 848313.1 90870.4 0 53102.8 247068.6 89507.5 61738.2 763625.9 0 925178.9 800283.8 142880.6 0 0 52736.7 0 57733.2 169338.3 0 0 0 33974.3 102708.5 0 0 0 0 186981.6 96817.7 0 0 648716.8 0 1446064.3 137543 1641370.2 52602.8 112855.4 0 0 786966.8 0 0 120715.6 1567246.2 129787.4 0 0 0 0 24690 153547.6 0 0 18984.1 49705.1 441868.4 1211225.1 1131637.2 0 0 663891.7 0 0 1187145.4 0 935079.5 0 2540.9 1069325 334492.5 780653 32674.9 559047.8 98575 0 0 859062.1 0 586361.8 0 29647.8 0 0 0 156625.5 2249598.3 50273.4 0 42154.5 222534.2 0 0 0 0 0 0 0 39478.2 0 12780.6 0 241535.3 535711.8 0 415475.8 447852.4 323649.7 0 456679.4 0 208633.4 0 0 403255.6 0 0 356374.7 0 401123.8 0 342266.3 0 0 0 360957 282101.8 0 428614.8 0 280942 0 0 0 434638.6 0 0 442253.7 0 0 990922.8 382957.2 0 323562.9 227110.9 0 0 0 338236.9 456997.9 645499.8 0 141078.2 0 135060.8 0 0 0 0 157038.3 0 1230048.5 198652.6 0 146560.4 600727.1 155227.7 0 0 1136851.9 0 72818.4 0 104563 0 154798.7 157106.3 0 178384.3 0 0 1728450 85516.7 47074.3 0 0 1859311.1 189406.4 0 0 0 0 182403.7 108432.3 168293.4 133022.7 185782 0 0 982596.2 420.1867_25.9 C16901 Latrunculin A M-H Unique NA 420.1867 25.9 3 420.2505_178.9 9175563.7 16019268.1 25462330.1 23494336 17377817.4 29477558.2 26265065.1 25446909.9 17485065.1 25559680.8 32636338.3 29316843.3 22639588.1 26183649.6 20801023.2 30077273.4 30950398.6 30273476.2 31370879 30922876.6 30874077.7 22268013.4 30161340.8 27549696.3 31101578.2 12406953.7 14121340.9 27175395.8 31970183.9 23160937.3 27257668.4 49612405.6 45256319.3 93441897.9 44569243.2 66735862.7 103446031 38102459.6 18026167 32286151.1 26087715.1 25455445.1 24110523.5 40449060.7 43287363 36009555.4 44687345.3 25185330.5 15363407.4 18525018.1 82683274.5 26379073.3 8172540.1 6188392.6 19171693.8 25984578.4 113134709.4 21512024.6 26301287 31035535.7 34069246.7 67485792.8 24213553.1 32124646.4 37019386.4 22931780.2 21868624.2 31007390.9 33888779.4 33319523.5 27092477 22701508.8 28087797.2 37899858.4 14120110.3 13556289.6 27759743.2 21761052.6 74733110.7 23117623.9 23586396.5 23836691.3 36227423.3 31876607.3 36636331.5 26036567.4 35552237.6 32487503.5 44449887.4 25997144.7 45920882.8 26808078.9 39672764.2 38722226.2 32129078.4 50669871.7 73824916.8 16340029.5 15253299.3 22230594.3 33845929.5 17702007.2 17300145.2 23154595.7 24490165 19273632.2 45608663.4 25725324.1 35366815.7 100233422.6 42861033.1 25941582.2 29551531.9 43071661 88972479.2 34202385.8 36599418.2 40765876 26361297.4 28453011.6 43710469.2 84971497.9 29917010.5 25586254.1 28783680 83488363.9 32844409 28380635.3 21260665.6 22192682.2 34260648.1 32286616.9 28134463 19985737.1 20843521.3 23557551.6 18122903 15231084.1 20927918.5 17636804.1 31287805.3 23478128.8 29400470 44466095.2 28703799.5 46675535.1 10457959.7 10440568.4 21229702.6 20029966.8 16181265.7 18974826.8 22077055.2 23054898.1 56583465.7 28923468.8 42202136.3 33614286.9 21647899 52508107.4 22323275.4 23746537.2 46933002.2 23540584.6 33726561.5 57319888.5 41360855.2 26265494.9 21612362.9 29585408.9 32260456.6 43614584.6 21878891 11753797.7 13943497.1 26029273.3 34648438.5 14161130 40029774.6 32596358.6 38108674.2 116628397.3 48301456.5 26946350.3 39908515.7 23150787.1 28802531.3 29148318.4 21409509 31853962.1 21537288.6 23995072.9 28606597.1 19290235.3 25016606.3 24461021.7 20865534 19722977.6 97779383.4 31223687.9 22106243 21483485.1 29385506.8 30175163.4 20028444.7 23219857.6 29496203.7 28661872.9 36589263.5 23287692.9 25531872.3 22799731.1 32471013 43058822.6 20401960.8 79582174.2 25114794.7 21516296.1 30258900.5 26613612.6 23342465.2 29419563.1 14618549.9 14442837.5 30756395.4 84922833.2 81999457.7 29223220 20692043.5 22646879.7 21265420.3 26894893.7 21373483.9 47555816.4 19095605.6 24971474.4 21813740.3 38154623.7 26035228.5 23940077.6 35721320 26070827 37563836.8 17651755.6 17141547.7 99912992.7 77314911.9 420.2505_178.9 C20528;C20535;C20558 Terpendole B;beta-PC-M6;beta-10-Hydroxy-12-demethyl-1112-dehydropaspaline;alpha-PC-M6;alpha-10-Hydroxy-12-demethyl-1112-dehydropaspaline M-H;M-H;M-H Multiple NA;NA;NA 420.2505 178.9 2;2;2 420.2856_206.8 1420405 0 0 0 0 0 3152852.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3295428.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235394.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204575.4 0 338565.4 10717450.7 0 0 0 0 0 0 0 330559.8 11435805.6 0 0 0 0 0 0 14336516.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644401.8 0 0 0 842546.6 0 0 0 491883.6 0 0 719899.4 0 555283 0 0 0 376476.4 0 0 0 800865.4 1464076.5 0 0 0 0 0 0 12695471.1 1095821.3 0 0 0 0 0 0 0 0 2987946.4 0 0 0 1656557.1 0 3567775.6 0 0 0 0 0 0 3316693.1 1738351.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2913016.9 0 0 0 0 0 2226354.6 0 0 0 0 1462806.5 0 0 0 1392940.7 0 0 0 0 0 0 3067582.7 0 3745202.2 2626801.7 0 1612972.4 0 0 0 0 0 0 1593204.3 0 0 4622093.6 1331969.7 0 0 1101285.6 0 0 0 1686582.5 0 0 0 0 6222143.3 0 0 0 0 0 1765968.6 0 3844774 0 0 0 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2832909 2442574.2 3115730 1285551.9 1220673.9 1826924.1 1986106.1 1544892.8 850915 2293530.8 2080014.5 1538706 2127610.7 2984721.3 795895.2 1795477.5 330331.7 567695.8 357993.9 565645.5 420573 420.8499_147.2 - - - - - 420.8499 147.2 4 420.8582_30.8 216822.9 1548877.7 1199633.1 1309606.8 1629837.1 2486491.2 1546753.9 2673849.6 1304087.3 2130805.9 1521519.2 2317776.1 1978460.7 1518909.2 2487235.7 1251631.1 2263775.7 1627246.1 2500642.7 2369807.7 1293486.9 1628260.6 1750607.8 2916580.3 1154158 2109120.9 2199779.7 2762527.5 2521940.1 2224645.1 1590339.1 2668990.7 1508375.9 1607075.3 914022.8 2085589.3 1523410.2 1998346.5 2946067.5 2664766.2 1556524 2890520.2 2062817.4 2532595.7 3063854.8 1902824.4 2888472.3 1846196.6 972601.6 2344343.3 1137547.1 965053.7 965502.5 0 3023811.3 2872041.3 1698533.6 1863309.4 2064922.1 3049045 1944183.6 1202758.7 3309511.3 1605485.2 1156895.3 2547924.9 2794195.1 1540670 2069061.1 2754721.9 1648511.5 1544954.4 1865885.9 2119683.9 1573098.8 0 2653219.7 1668713.3 1831176 2101254.2 1381528.3 1794364.3 1328003.4 590832.3 1807302.7 2229427.2 2089474.6 2770424.5 1828263.2 2842183.1 1978180 1661566.8 2606723.6 2177488 2392790.2 2648106.6 2087629.7 1186317.9 1429691.6 1015143.9 2075216.8 2414186.1 1272779.1 2188037.7 1950039.5 2728298.2 1512287.8 2655562.9 2733847.2 2121710.8 2492701.4 2510419.5 2659237.7 1539045.5 864125.9 2358345.1 2726519.4 1798902.4 1764358.6 1254615.6 2146082.5 1127579.1 1653741.1 1964857 2157054.9 2212578 1268360 2143520.3 2035404.2 2282989 1892945.6 1702560.4 1038735.8 1216524.4 1954405.7 2065437.7 2830474.2 871952.6 1665334.6 2793858 2362069.8 2064702.6 1759502.3 1143021.5 1944309.8 1807880.5 2265474.8 3916214.2 0 1080559 1692774.7 1668256.2 2392577.9 2952019.6 1427965.4 1493142.1 2251197.9 2819992.7 2838413.4 2166523.7 2801419.2 2251347.3 1769143 1558689.6 2725369.4 1979124.6 1331038 2109346 1768196.8 2618768 1462754.3 2004398 1779759.1 1727778.5 2257873.1 1460817.9 2023827.7 2154724.5 2068439.7 2611491.6 3465158.5 1221742 1744106.5 1160481.5 2475544.3 1823778.2 2400274.3 1424556.5 2147967.2 1352851 1139804 1806754.4 1899119.6 771651.2 896341.5 1492111.9 1891784.2 1622318.5 3713294.9 1142127.6 2260652.3 2503204.1 1634747.7 1153087.2 2742198.3 1794404.8 2334274.8 2475913.3 1652613.7 1703284 2645708.3 1625563.9 1004657.1 962252.6 1334626.6 1698564.5 1199793.4 2144401.2 2041561 2518619.8 1409852 2523775 2586887.2 2173021.3 1664962.1 2047802.4 1317050.8 3381520.3 2533692.5 2548930.1 2060278.5 2775825.1 2464427.2 1307175 2836867.7 1066622.2 2681754.5 2345304.8 2569014.1 1697759.7 1917667.3 1435599.5 1395122.3 3026310.2 1125527.9 1264299.5 1152878.6 420.8582_30.8 C16860 256-Tribromo-1-methylgramine M-H Unique NA 420.8582 30.8 3 420.9298_26 2333143.9 7531609.1 1649407.4 2445369.2 2043895.3 2011249 2807350 2309467.1 1239553.8 2380479.7 1261300.1 1338668.7 1875353.1 0 4464217.3 1985874.4 1144531.3 1826690.6 2620899.2 1535508.3 2244158.2 982237.6 2168741.5 3109060.7 1066899.8 2091523 2341982.1 0 1335781 2285746.4 1859525.3 2246993.5 1358892.2 0 0 1215478 1155012.1 0 4124303.3 2462034.1 1100920 4270673.6 1585595.7 1594479.5 2088380.3 3750229.6 1770744.6 2611510.6 3313041.6 3622770.1 6285553.2 4102227 1140962.2 1792854.4 6115567.4 4490074.7 1701424 4769311.1 3594049.5 2452813.3 2479083.9 1187216.3 2213585.8 1129362.4 2463778.7 1133759.4 1576734 3552515 4281710 5709051.9 3787840.7 2315329.5 2397234 1252481.9 1532678.8 1161535.5 2088572.2 2334290.8 1925352.3 478315.9 1959516.9 1046366.8 580960.7 2410611.5 2407397.2 2527213 2636976.8 3750677.5 2314099.6 791425 1450004.7 3630147.7 1554303.2 2401560.3 2419103.7 2142592.3 2860881.9 697392.9 1066784.6 2626954.7 4154983.4 1387710.1 1673685.7 5711789.4 3232600.3 1903954.9 2486133.5 1999170.7 1527437.2 1706848.6 1350630.1 4443924.8 3145618.7 871759.6 4977692.8 856030.7 5940487 1209031.4 2057467.2 1816612.6 2770878.3 2372766.4 2146798.9 1354279.7 1821431.9 2420630.4 1691607.7 3223164.8 3678494.4 2457005.9 1942819.5 1672933.1 1721063 2841167.2 3824540.6 2439653.7 3386964.4 0 1779683.7 3446233.2 1720667 2912566.2 2055373.1 1184327.1 2029552.8 2475371.6 1455991.5 1787986.8 3768161.8 2677071.2 205858.5 224463.6 2534901.4 4108557.9 0 959936.7 2293424.3 3257781.5 2758302.7 3500471.3 3641435 1983807.8 2298325.4 3877319.5 3052819.2 0 3046988.8 4508442.6 1999255 1600990.2 1690332.1 3335162.1 3576965.8 1414201 530185.5 3734344 2970507.8 197877.2 3765687.9 3328438 1247320.4 0 953186.9 1842639.7 933298.7 741555.7 2432640.7 3089197.7 2627941.8 2198316.3 2250958.1 2858516.8 2033065.2 2075024.9 0 0 4938826.3 0 3514315 2848456.5 0 904294.8 1081781.4 1769196.4 0 0 2115662.9 1535735.2 1928132 2417720.4 4289627.9 2321330.5 923942.5 2246201.6 1065078 3697464.7 2706575 3443658 3104517.4 2116094.3 5963803.5 2022591.8 1052272.7 724974.2 2500709.8 1897018.9 2989077.2 2345047.7 4275587.7 2403695.5 4575072 1837299.5 1471687.3 2585049.4 0 3633481.7 1820013 1410258.2 6539534.9 1694347 753373.1 2539562.5 1934838.7 1064409.1 1271568.7 3157187.7 1825305 420.9298_26 - - - - - 420.9298 26 4 420.9462_226.2 0 1565236.6 4943649.5 5773382.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7316994.2 6124239.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6971556.4 5573914.1 2689836.2 1914487.9 5338716.8 6684365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5703682.4 5974759.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6575269.2 6587108.3 1781890.8 2221406.6 6440171.3 6558019.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6201984.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6289658.2 6348580.9 2030871 2245879.8 4394063.7 6260458.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4609228.7 5870879.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6965976.8 7446314.5 2320004.6 1590152.7 6193880 5832561.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5974393.3 5972684.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5644645 5660586.5 2153756.1 0 420.9462_226.2 - - - - - 420.9462 226.2 4 420.9639_236.5 1069418.5 2167055.4 0 4009681.9 1617234.5 1625135.7 2132061.6 1288184.7 1481363.6 841892.6 1223296.1 1437228.9 1631917.1 1224891.2 1299954.4 995825.2 746124.7 1322171.3 684406.2 886627.9 737376.7 1008000.9 1135807 1360598.8 979029.6 1168160.2 0 1029892 1027861.9 991686.7 1077666.5 1191498.9 763463.4 1067570.9 1466234.8 1210865.7 961139.7 965007.2 1655191.4 784088.6 1034055.7 813926.1 584208.8 676944.8 726208.4 1112684.2 798291.1 729630.9 544292 0 1004661.7 818114.3 2496223.7 2109799 1027745.9 995020.1 793825.2 757874 1145523.9 1006455 1303861.2 1014613.2 1094891.9 1497800.9 868694.3 649163.4 1389103.9 902909.3 927604.3 796579.2 1170608.1 862439.7 979373.5 864124.5 0 3723465.7 1602553.9 1118190.5 908754.9 1056030.4 981680.4 976546.7 755476.7 1480572.5 1115886.5 1569563 985310.2 1355845 1115749.8 875231.9 660635.9 749701.4 1324803.7 1206194.8 1038991.7 978623.7 438203.3 0 0 0 0 743451.2 0 803361.2 1596093.6 741172.9 833967.2 1059455.5 858491.9 1109187.9 1695048.9 1329322.9 453001.3 1126980.2 1592648.6 1439906.8 2052193.3 1020121.3 726491.7 800973.8 980889.2 912012.2 1095454 0 321072.9 0 1441687.8 1093249.2 887487.1 1108454.4 1714956.3 1165850.9 353262 706250.1 1119775.9 1508224.2 1301587.8 2136417.2 849608.2 591991.8 1402055.1 1118473 1772829.1 1961103.8 808915 668223.2 827787.4 814665.8 0 711629.9 0 0 1441242.5 1325636.8 1854294.1 3625484.1 1417366.4 1096863.9 1242452.3 837851.7 1439365 1308574.5 1073562.5 546289 606857.5 2173954.7 571451 710193.1 1171715 1264126.6 488378.1 992546.5 1370045.8 659956.4 0 1033881.8 564234.2 1089637.3 497715.1 1328690.3 1236502.9 1487648.6 1246593.8 656888.1 933931.7 1322999.8 1155084 1219537.1 1191864.8 744235.3 1701197.7 1225782.9 847393.4 913188.2 648412.3 1418298.4 0 0 0 1851003.8 0 995723.9 1111330.5 1434836.5 2032158.6 1109996.9 976732.2 1240526.1 1089484.9 782057.5 868001.8 777895.8 361856.1 1125952.3 862411.1 980032.8 1973291.4 781218.2 757801.4 953769.8 0 850008.4 775735.7 0 804352 813656.1 776134.7 1161602.4 792012.9 842598.8 1990092.2 604536.9 837423.9 781488.1 2127336.3 556136.5 1707829.7 1466449.4 947326.2 820291.1 1629184.5 2575232.5 724626.8 0 2270597.2 0 1022633.1 420.9639_236.5 - - - - - 420.9639 236.5 4 421.0599_39.2 0 22518978.9 4434271.4 4592536.8 0 1748526.8 0 0 0 0 0 0 11591119.4 0 0 0 0 0 0 0 0 5439520.1 0 2604746.7 0 4937393 4173851.8 0 5259685.4 0 0 0 0 0 0 0 2482127.4 0 0 23663256.9 0 0 0 0 0 1868084.5 0 0 5106280.3 5074820.4 32369595.4 25329545.5 1447047.1 1558510.8 0 15754153.2 10858070.6 13097744.4 0 0 0 0 10175675.6 0 0 0 14581387.4 0 0 0 0 0 0 0 2145606 2380087 0 0 0 0 0 0 0 0 0 12274905.8 0 0 0 0 1775758.1 0 1948167.8 0 0 0 0 827832 1315880.8 27666137.2 26103539.4 3816183.1 3433135.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1177454.9 0 0 0 0 0 0 3136727.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4191820.5 4238766 21764215.2 24742302.2 3064313.8 5102025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3193386.2 4472427.3 0 0 0 0 0 0 0 0 0 0 0 546490.2 0 0 0 0 0 0 0 0 0 6064878.4 6567569.5 27002905.3 22968767.7 2424808 1940190.9 0 0 0 0 0 0 0 0 0 0 14414783.7 0 0 0 0 0 0 0 0 0 2643153.4 2339269 0 0 0 0 0 0 0 0 0 0 0 0 10495314.8 0 0 0 0 0 0 2731717.2 2209759.5 26488229.4 0 421.0599_39.2 - - - - - 421.0599 39.2 4 421.1553_181.8 3489333.4 3037034.1 1876384 1842757.5 4347662.8 3900030.6 3314486.8 3639969 4414653.4 3325306 3836650.6 3166160.6 3435295.7 5494785.7 4459164.4 3650185.1 4458351.1 4380665.6 3487572.6 5679397.5 4034445.3 4225964.4 5787337.2 3824929.7 6491095.8 1842656.7 1886811.6 5007843.4 4863654.8 5136486.9 5551700.2 4947257.2 3839278.6 3710526 6188394.7 5093332.6 4769284.2 3448338.9 4059396.2 6262060.6 4843460.8 4114803 4591324.1 5256314.8 4222202.8 4896559 3875679.7 3736164.1 2648600.8 2560507 4270152.5 3452574.1 3230470 3137646.3 4581584.8 4790529 5117695.8 4336838 5410579.6 4998267.7 4800105.6 5447235.6 4317563.6 4015295.9 5662066.7 4903922.4 3837300.7 4405565.3 4620146.7 6078817.3 4386892.7 4516159.4 3087079.4 4323244.2 2377744.8 2179050.7 6258275.9 3366203 5553788.2 5262661.3 5844814.1 4497708.9 6824266.2 3455845 2889006.8 3921814.8 3985406.9 4207131.3 5055943.5 3202652 4531973.8 3739927.2 3652599.9 5368805.4 3071407.6 4047261.6 2657361.6 1736775.8 1746981.6 4970798.1 3704359.9 2606935.1 2516565.1 2357710.2 4052204.5 3897697.9 4221673.4 4029507.5 4804208.4 5540078.6 4323739.5 4657092.6 4347967 6515593.1 3849928.6 3607298.9 5774150.2 4207908.3 4958973.5 4006870.8 4648083.1 3604651.7 3227645.3 2918657.9 3983000.1 3429215.9 8356547.5 5409554.7 3438364.1 3764156.7 3807992.4 3910372 4034430.4 4580120.5 5508801 5878175.6 4116418.3 0 5620542.7 3630453.9 4791665 3163448.3 4579128.5 3885869.3 3334933.4 3956666.2 2641848.6 2312157.9 3265149 3694274.9 2204642.8 2087249.2 4016811.1 4499630.3 6162864.1 5581377.2 3874833.2 6533239.9 3409532.6 4374483.2 4358267.7 4518930 4944864.1 5592186.3 4475999.9 7989992.1 4041843.2 3243456.4 4091525.3 4048487.6 4266866.8 3344978.7 3999401.2 2641636.2 1918858.8 3649041.3 4423248.2 3880824.7 3575719.7 6831616.1 4471148.7 3479415.2 4510919.7 3709926.1 4459854.7 4068290.7 5351986.8 3580015.7 4970672.2 3412783.1 3442508 5217444.2 3682107.1 3601665.3 4391100.8 3070924.7 3781598 3732169.9 3340898.7 3856534.8 2175279.1 2243096.3 3077131.6 4930770.6 5329243.4 3003230.4 3903800.4 5749345.2 3920282.6 2333836.8 7480469 3465283.1 3741701.6 6318554.3 3948658.1 3965979 3590680.9 4165401.3 4687105.1 5356756.3 4829115.4 4101857.2 2277266.7 2115817 4468167 4974993.9 3183367.3 2928042.5 4376485 4038172.9 4824310.7 4861550.1 4136390.4 4894839 0 3871991.7 4380140 6549606.3 5032762 3910777.2 4524184.3 4475956.9 5020320.5 3885034.4 3721532.5 3627963.8 3265086.1 421.1553_181.8 C07072 Losartan M-H Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 421.1553 181.8 2 421.1726_175.2 0 2667918.1 659445.6 106005.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2367650.3 191090.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367998.3 178753.2 0 46660.4 2545714.8 0 0 0 0 0 0 0 4285136.6 0 1120087.3 0 0 0 0 0 0 0 260936.1 0 0 595112.3 89659.2 0 0 0 3938589.3 1376206.4 0 2937523.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1127507.3 106827.2 418158.9 1381504.5 0 0 200880.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2149259.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2581228.8 949201 0 0 0 0 0 620.8 0 1312848.7 228866.7 466521.2 0 0 0 719004 0 238960 261050.8 0 3204152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570072.7 460048.4 0 0 0 0 0 0 0 0 0 0 0 278211.6 0 0 0 0 281222.9 0 0 270667.6 313464.4 759148 3566195.3 0 0 0 351437.3 0 0 503814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1133439.5 0 0 0 545222.7 324634.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402028.8 0 0 2835075.3 421.1726_175.2 C12413 Urdamycin A;Kerriamycin B M-2H Unique NA 421.1726 175.2 4 421.189_64 236904.5 0 312390.2 338409.1 0 0 0 0 0 0 918102.7 0 0 0 0 0 0 0 0 0 0 0 0 454929.1 0 311980.1 293670.4 0 0 1320192.3 0 0 266289.8 317195.6 0 243862.7 0 0 0 295681.6 0 0 75407 0 429714.5 264343.7 0 0 282477.5 362204.9 0 0 599152.4 299678.4 0 0 0 0 0 0 0 0 0 33418 0 0 0 0 0 0 0 0 0 0 425295.8 401973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719817.7 0 0 518988.5 381240.9 0 0 402431.4 636139.7 0 443980.8 845248.7 0 0 0 0 0 0 0 0 0 0 702715.6 0 75226.8 0 0 290218 0 191572.2 0 122632.1 0 356700.1 0 0 0 0 0 293485.6 0 0 0 40967.1 0 0 0 0 0 0 0 0 471383.1 735806.5 0 308622.1 245023 0 1308086.4 134674.6 0 0 0 0 0 0 0 0 0 0 375129.8 0 0 0 323049.3 0 0 0 0 351666.8 313959.2 268657.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381064.8 387610.5 0 0 531746.4 451241.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403758.7 0 0 0 0 0 409506.9 332701 0 0 0 0 68144.9 0 0 0 0 253976.5 0 0 0 0 539133.3 0 0 0 0 295200.3 632779.4 0 267598.1 421.189_64 C09801;C16809;C17053 Valtratum;Valtrate;Isovaltrate;Picrasin F M-H;M-H;M-H Multiple InChIKey=OHFUJVGMWXATSG-UHFFFAOYNA-N;NA;NA 421.189 64 3;3;3 421.2217_57.8 762194.8 581636 0 0 270807.6 1321213.2 897682.3 1420422.1 2124029.7 1792840.3 2212260 284786.2 481405 550866.6 2075188.2 651186.2 582823.9 749754.4 1659063 155410.9 723015.8 1041113.2 757023.1 1664080.8 323057.2 0 0 1071200.1 1282609.6 1032746.4 534550.8 995872.1 900313.8 353364.1 1592385.8 994360.9 720864.9 548316.7 1558507.5 2140952.4 1335466.7 238858.1 1961307.9 457139.8 2908285.5 1598672.8 1324987.8 1431261.7 470333.6 0 541026.3 612782.8 0 0 1142407.4 1520621.4 1304365.5 1392336.9 975558 1407369.8 393487 1371386.3 1241907.2 1183255.7 614760.2 1779369.2 501340 725011.3 1252149.8 251801.7 977827.2 752811.7 745303.5 1124923.8 0 264278.8 1031802 904658.5 647626.2 193791 1290485.9 1384401.5 2776991.5 2215550 667829.7 913536 41786.9 1514075.7 1459220.8 239769.3 873453.1 1218742.8 624650.8 1987371.5 2828041.1 1065945.9 749936.2 0 0 445670.9 173395.3 636884.6 0 502490.8 1611609.2 2127808.3 1676986.8 1031370.3 777608.4 714232.1 1559617.2 885509.4 1181291.5 1103214.3 1374266.3 600703.1 1844395.8 885147.7 2388387.7 712874.3 1309717.2 574694.2 1431349.1 0 2510914.9 151550.9 2485376.3 589948.1 801837 1164904.6 322358.9 539169.5 1109445.5 2579038.1 293308.1 763317.3 1395112.1 0 653601.3 472805.7 1044288.2 923951.9 1164145.4 1457656.3 1810469.2 403050.1 0 0 332926.3 829935.3 0 0 829222.9 1532365.2 1124941.3 168884.6 735050.1 801431.8 663167.5 1833295 895834.2 1081494.2 1072098.3 441630 1694276.9 2175900.6 269685.5 2515721.9 2336498.7 1021676.7 188273.7 692174.2 1044847.5 0 0 1372333 434946.8 1288831 592113.8 418169.4 764477.9 993055.9 2171572.5 1660156 1213924.9 422337.8 2302415.4 1175945.4 718175.8 411699 1307908.9 295408.3 1836419 390352.1 1980633.4 269205.7 0 1028094 780044.3 550063.3 0 0 1301006.9 1792770.1 803239.3 1075598.4 1793247.4 386828.9 1419507.8 553075.3 1178112.5 1069433.6 974194.6 376138.6 786457.3 871835.2 935223.7 1392912.3 563312.8 899145.4 843945.6 1083814.1 0 0 1432389.6 1157598.6 1428563.9 599198.8 3577665.2 937606.8 671254.1 772210.5 980843.6 3148022.4 0 713009.4 663936.6 2212049.6 939316 419581 576563.6 425533.2 1186023.5 0 0 601628.7 696098.2 421.2217_57.8 C17860 Atractyloside C M+Na-2H Unique NA 421.2217 57.8 4 421.2258_177 711874.5 3139273.8 9301800.7 9391464.3 1740083.2 410136.9 772861 1250888.7 867586.7 1283417.3 13704180.7 837491.3 333853.1 626870.3 196393.5 455094.3 224019 784206.4 2681510 1728989.5 192128.6 284929.5 1252912.8 4048931.5 691432.5 10044648.5 9318575.3 805818.1 1283375.8 13648672.6 1318491.1 1157442.4 4910628.5 0 434502.2 5097842.6 3435218.5 418511.9 386533.3 739076.7 702683.5 1621716.3 464401.1 927900.2 590693.9 627102.3 574920.7 1506290.3 10567792.5 10191133.6 3861217.5 4007710 11463006.8 11445697.5 1476461.4 1287374.2 950162.5 1814347.8 1255876 651197.4 1040494.4 2312759.9 840159.6 2206900.1 869805.8 693556.1 3497009.9 520603.1 1523305.1 1041194.3 2202327.3 1457289.1 582415.6 451412.5 12167174.2 13226272.5 924620.6 522699.7 934940.6 1349710 790213 1461276.9 2055841.6 1113641.6 1351306.4 904012.1 2655316.3 1497092.7 536240.7 874527.4 980153.2 899225.4 1079389.7 754393.5 1463869.3 1702524.3 2513513.8 12233814.4 12797969.8 4527882.5 4437588.3 11960782.2 13408427.1 1086880 665606.2 427112.4 1109249.2 508110.6 2513350.6 1273665.9 429459.3 901556 488793.9 1154187.9 6579109.7 1774688 3592198.8 5516797.9 985480.6 1460208.2 1653712.6 4722376.3 575547.1 12885310 319809.9 4354139.9 776886.4 540306.8 2795983 553590.8 571387.2 3049624.9 492747 1294157.5 468075.7 1458716.7 883652.6 338967.4 1029223.2 802971.3 1289367.7 521737.7 3120908.5 496819.3 1270830.3 1019391 12237756.8 13214811.4 3698144 4134123.6 9494501.6 11508391.3 570831.7 5186241 576657.9 694877.8 633098.9 758977.8 599153.6 1293973.4 3447319.1 625361.3 3099029.7 940241 10443935.6 494893.6 524682.7 1038750.4 5911649.9 438046.7 1028607.3 262238.5 1408318.7 9383464.8 12283341.7 4674311.7 4780763.2 831682.3 120047 628322.4 1478929.3 165068.5 408383 417296.7 1898909.9 1423922.7 758531.2 505521.2 232018.9 669403.5 232497.7 1251810.7 582480.1 1809328.9 743488.3 183853 14148920.5 9180605.8 4599683.2 3755465.2 9983152.1 10511856.6 1765170.6 303228.5 424803.6 824973.4 799716.2 1139028.9 334545.8 3286683.9 1090141.1 941446.4 647060.5 1221922.2 111829.8 932741.5 474545.8 316830.2 1444753.1 362030.3 501612.4 662143.4 11901751.4 11668422 291360 1060018.7 9703424.7 1023184.6 636747.9 3452822.7 263368.8 4065537.4 1304665.4 228613.2 190179.2 1400023.8 1836936.2 262386.3 6480324.2 2053319.4 592478.1 1132023.2 2723004.6 11517336.7 11303885.9 4674195.8 973594 421.2258_177 C07874;C08776 14-Bis(2-ethylhexyl) sulfosuccinate;Docusate hydrogen;Picrasin C;Nigakilactone J;Quassin M-H;M-H Multiple InChIKey=HNSDLXPSAYFUHK-UHFFFAOYNA-N;NA 421.2258 177 2;2 421.2363_185.9 0 591187.7 270373.6 270837.1 0 0 383264.6 0 0 0 129046.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150875.6 222731.1 0 0 0 0 0 681255.3 0 0 408494.7 0 0 0 0 394169.3 0 135511.8 0 155864.9 0 0 220930.1 402917.8 367312.4 655079.3 464050.4 382400.9 380190.2 240138.5 0 277318.4 0 0 0 0 1132305.5 0 0 0 141765.3 0 234708 0 0 798073.1 283508.3 139748.9 0 343725.3 295318.3 213083.7 0 144320.6 0 651210.1 0 0 187565.8 0 0 0 0 289633.4 272650.6 0 720121.3 280704.1 188385.7 148552.6 0 0 180413.6 199486 582086.2 0 0 114829.9 0 0 0 0 0 0 0 0 0 0 0 504799.8 0 751698.3 0 0 0 0 0 0 0 0 0 0 0 463893.8 0 0 91618.3 0 0 0 0 0 0 0 0 0 0 0 153470.4 0 0 391814.3 0 366720.5 239775.2 119253.7 0 637793 0 0 0 137883.7 0 338431.8 0 0 0 0 0 0 0 0 0 365835.8 0 0 0 0 256557.8 0 441410.6 0 0 0 0 0 0 0 0 220431.3 302103.3 0 0 0 0 0 0 0 0 0 0 563437.5 410730 0 341684.4 0 202297.6 0 0 83486.7 0 0 163303.9 0 571997.8 0 0 0 0 0 0 0 0 0 0 0 0 315626.4 320150.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669572.8 0 0 0 0 0 0 0 0 421.2363_185.9 C15061 22-Dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate M-H Unique NA 421.2363 185.9 3 421.2454_232.3 0 311782.2 522505.3 596291.1 2546938.3 343564.2 0 0 613730.2 1882518.7 1620176.2 0 732494.7 593287.9 825195.7 831585.8 640205.7 1215012.1 1237873 1932069.9 2537704.4 786481.9 0 834040.3 1042783.7 748618.1 802611.9 754025.5 1255472.7 1434906.8 1001550.1 325780.6 1445357.3 913328.9 421556.2 804928 1717390.4 1107328.7 0 1241310.6 0 1128440.8 1782598.1 1048843 2113249.6 568711.4 1402267.9 670252.4 618166.3 1496630.4 605769.8 677525 1081093.2 750772.7 500151.3 219733.6 2826512.4 2058969 527430 692252.2 907335.5 1155707.4 1085697.5 0 450690.2 1696719.2 0 875650.7 1894783.1 2169889.2 1339127.4 1283277.5 737654.5 1335975.9 888071.6 1050771.8 643845 922937.3 808470.3 1478097.4 729665.2 1017390.6 1679021.2 937029.7 574953.5 0 494685.8 481993.6 1704610.1 1581588.1 118242.2 733159.9 1429793.6 1659686.4 777027.6 1367512.5 2180827.1 948324.8 737573 623629.5 659631.6 664884.3 1064899.9 0 2071309.2 894820.2 1713206.9 666172.4 2441844.4 3213812 340951.9 480953.1 880286.4 707822.9 1565304 400661.6 1350800.4 855290.2 1374476.5 917017.9 0 1233563.2 1263407 768168.1 1422448.8 0 1528434.3 700609.3 1043370.4 1035459.5 0 1694711 1663695.3 1161525.3 513539.5 373907.8 769203.9 0 1293415.3 1412139.9 317119.3 1429188.3 0 0 899108.5 1596064 796982.2 0 579302.5 737103 806258.5 0 326586.3 0 1006064.5 417287.8 1836808.7 556699.3 1215125 1936517.2 718225.4 344624.9 456102.5 1976871.8 919405.6 2417160.3 2043982.3 1533482.6 750964 874666.9 989118.9 0 429833.7 1180023.4 1075329.5 440326.3 1776388.3 737419.5 1958271.4 937296.1 683300.1 0 917007.7 1329480.5 1926011.3 1083848.5 452046.5 149160.7 575649.1 786526.2 0 567999.3 1055622 1704741.1 1379546.9 0 1706963.6 1479049.9 0 1164191.9 542159.8 764198.7 1363461 1118255.2 971634.4 558869.7 1653282.8 985172.8 231091.3 1315309.7 1176744.8 1538567.5 989347.4 520351.7 2122265.3 459708.2 1800002.8 606874.1 1511370.7 1004810.9 1999719.3 1365162.6 609253.6 1111439.7 1572966.4 539004.8 180995.7 307256.1 1822475.2 97057.4 2334443 1358937.8 807022 1284787.7 0 1214306.5 0 2250257.2 950301.4 1260179.7 0 1521030.9 945800.2 709564.6 1296642 219169.7 443820.4 421.2454_232.3 - - - - - 421.2454 232.3 4 421.254_178.8 1708624.3 3891558.2 6023154.7 5673578.7 3725956.7 7033435.3 6232006.1 6065447 4190037.2 5992144.7 7666915.5 7010452.8 5320507.8 6222126.8 4938763.2 5965597.8 7467311.2 6300615.6 7444529.9 7155792.1 6075178.1 5058626.5 7204146.3 6450182.4 7324710.6 3395234.2 3271982.1 6653199.2 7362517 6014244.9 5678330.5 11511110.8 10607329.2 21998825.1 10269331.6 14706899.1 24863790.6 8076399.4 4260290 6983221.5 6237840 5583624.7 5732325.1 8617974.3 10420746.2 8418380.6 10190615.1 5957324.7 4574889.2 4348169.3 19454722.1 6408225.8 1852386.4 1472263.7 4728898.6 5214715.7 27151618.9 5041587.1 5665128.6 7356953.6 8007024.4 15962233.8 5709372.2 7375715.7 7573539.6 6869030.2 5257516.1 7566122.7 8046632.3 8012759.1 5855354.7 5197802.4 6820990.8 9280338.6 3273181.3 3294147.5 6690584 5027961.7 16473466.4 5431192.8 5680547.1 5647819.9 8419144.3 7709364.9 7733798.5 6429449.9 8648221.2 7454308.3 10691733 4717981.6 7984474.6 6667802.2 8930330.3 8065970.8 7246359.6 12238797.3 17392846.3 3923790.5 3864651.7 5469691.6 8121405.7 3918206.4 4017116.6 5152755.9 5470219.3 4393231.6 10742783.8 6053352.7 8054767.7 20616504.6 10225178 6080790.4 6761702.9 10031459.4 21682736.2 8396212.7 8301279.1 9679329.5 6198000.1 5993068.4 10167640.4 20343352.3 7107553.7 6025748.1 6624125.6 20131960.9 7762570 6474676.6 4937414.5 5105652.7 8060579.1 7621215.1 6485668.6 4476675 4644583.3 5370260.2 3882985.5 0 4835002.9 3692595.6 5607472.4 5459544.8 6954261.3 10555160.3 6661484.1 10070915 2055827.6 2144827.6 4853067.4 4532757.8 3776922.7 4370011.3 5014808.7 5620038.1 12107222.9 7044302.3 10055075.9 7693971.2 5087072.6 12992826.7 5247603.4 5696880.9 11106522.9 4765543.8 8106674.5 12743055.3 9768198.6 6134340.1 5050464.9 6896813.7 7202343.4 10691633.1 4602390.6 2651784.8 3045748.8 6140768.7 8168302.2 3163058.5 9467692.6 7807185.8 9239990.9 27101334.6 10464904.2 5855159 9347142.4 5712328.3 6863124.3 7062334.5 4672705.3 7718109.4 4995646.6 5244899.4 7051019.8 3526635.6 6326032.3 5964945.6 4682774.1 4224463.9 22861969.6 7382282.7 4946605.2 4958440.7 6827886.8 7096471.4 4603224.8 5340912.4 6918464.1 5825544.2 8398609.6 5504368.2 5907783.7 5237647.1 7471981.4 10229651 4622901.7 18514448.5 5251520.7 5082885.6 6992127.4 5980622.3 5509779.3 5964870.5 3334221.8 3263480.4 7183449.4 19814145.1 18828475.2 6829588.7 4828265.6 5216759.3 4922041.9 6317233.3 4988526.5 10789026.2 0 5839215.9 5014258 8863470.3 5960514.1 5316185.8 8294243.2 6159507.1 8765213.3 3914294.2 3971314 23136220.5 18116831 421.254_178.8 C20528;C20535;C20558 Terpendole B;beta-PC-M6;beta-10-Hydroxy-12-demethyl-1112-dehydropaspaline;alpha-PC-M6;alpha-10-Hydroxy-12-demethyl-1112-dehydropaspaline M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 421.254 178.8 2;2;2 421.2726_192.3 348824.1 896686.7 622194.5 566605.4 2384448.6 504604.4 635252 459399 668896 670611.8 488421.5 333207 430998.5 670114.6 744881.3 3246260.9 534800.4 4393953.5 446848.1 725119.2 3631310.4 599562.4 700967.5 221289.4 854522.6 579653.6 900478.2 615181.3 637603.8 631865.1 638859.2 491880.1 457752.8 495319.3 902090.7 610412.3 0 593753.3 675349.8 4394797.5 516784.1 3589563.9 600234.1 5238927.2 475429.4 607291.4 341422.4 389984.7 492438.9 927757.6 1059437 912716.7 840142 782313.8 463811.4 0 589606.3 503554.8 2173756.1 571777.6 721259.1 724232.9 599003.7 442951.9 3111426.8 546108 503879.1 379632.8 436440.4 673421.6 488264.3 337856.6 558236.8 459102.3 819619.3 693060.6 593060.6 480314 6135608.1 642616.3 825461.7 414923.2 832492.2 367876.3 3505871.9 340856.4 481802.6 358369.8 543349.9 1332721.7 5489826.6 532365.7 308241.7 3571527.9 3265308.1 298167.1 421584.1 666580.1 604382.5 631638.6 410219.5 337470.3 460511.7 3127613.4 4908163.3 331011.5 352164.8 314419.1 4744656.7 3329108.9 381943.7 5194486 2132252.6 401548.2 303751.4 376867.9 241353.6 305364.7 309223 2148058 440252.5 286976.2 283427.9 394066.2 359659.5 0 358022.7 2040255.5 280849 315738.2 2552667.3 288405 317712.8 1554733.8 1609669.8 530898.7 1461704.5 0 307848 2603395.8 3150140.3 265790.1 401988.9 255990.3 304695 309570.5 703879.6 1312909.1 704633.3 605671.5 489919.4 1960006.5 429955.4 443171.2 5620138.9 0 378870.2 430307.7 425060.3 0 699780.4 290459.2 436173 2846929.1 376604 5625366.7 526372.4 366832.4 589877.4 386310.1 2139233.9 4429700.6 1450411 678888.8 206749.5 283897.9 579410.4 0 399923.4 404359.1 0 310642.4 382045 1816085 387615.5 297781 367841.3 407382.8 1580838.6 0 581845.3 2131152.7 0 2335922.9 381480.9 0 739360.6 686027.7 309564.5 1460089 1829229.2 1191493.2 558387.4 543335.8 611946.2 475467.1 429088.1 3146022.1 518784.7 578917.3 606510.5 478847.2 485247.5 0 3457234.3 0 0 415996.4 827031 5285371.4 540887.6 2814512.2 874199.7 1268119.9 686657.9 512146.1 0 0 596822.9 540231 598071.9 658722.6 835721.9 805965.2 0 521100.2 1052431.3 913391.3 604024.6 547120.8 516523.2 562367 642986.9 2753349.3 1194808.8 427100.4 834028.3 421.2726_192.3 C16345 Volicitin;N-(17-Hydroxylinolenoyl)-L-glutamine M-H Unique NA 421.2726 192.3 3 421.2954_194.7 2236402.3 1990724.7 1411170.7 1547846 1613950.6 934649 708491.1 1552920.4 0 0 602396.3 2217490.4 908382.1 0 1485340.7 2992629.8 0 1561858.5 0 0 0 0 605122.6 4471368.2 0 1776125.1 1667854 0 0 0 0 0 0 0 945937.2 0 3125712.1 0 2161207.4 0 0 2072321.6 0 0 0 1195277.3 2679394.9 1628327.1 1830933.4 1622537.6 2121817.1 1582315.2 1222459.2 1334743.2 0 0 0 0 961247.6 2570361.2 1876869.3 2825126.1 0 0 2006497.5 1068776.5 0 1179012.2 1379740.7 1732033.7 1044058.3 2164698.9 2230624.7 1954777.3 1142590.8 1162176.3 3398792.2 1746669.5 1218306.6 2204036 0 3101369.4 0 608592.1 939048.8 0 0 0 2733438.9 1843606.2 2029625.3 0 0 1599271.2 0 1917538 4535329.4 1051469.1 975343 1456349.9 1894261.9 1067264.2 1163732.8 3813861.9 1434680.1 2603033.4 2107066.4 2016352.2 0 0 1571038.2 1679959 0 0 0 0 3790469.6 2616711.2 1999808 1658738.1 0 0 1409059.1 1192750.3 0 0 1028134.1 1094013.1 0 1256231.8 2216121.9 1085481.1 3057522 0 2030853.5 2272543 2532837 767823.7 1745308.7 1057365.1 0 0 0 1384507.9 1259798 1615270.2 1434038.3 0 1596483.7 1743708.3 1143863 1558619.4 0 1086078.7 0 0 0 2369948.8 1933649.1 0 2308159.7 2260817.1 377814.9 0 1670918.8 3700991.9 924198.1 1240327.9 1653912.7 0 2179311.3 2419139.7 2532726.1 52803.2 810553.6 2485371.9 588670.9 0 2049876 0 536738.2 2585820.3 878784.9 2699062.3 1350190.3 1905762.3 0 2515080.9 2130455.8 0 2540092.2 2687172.9 0 0 0 0 1755934.9 0 1793522.8 1886359.3 775698.9 946773.4 0 0 1447990.6 0 1945526 2561831.1 1236451.4 0 2415839.2 2767422.8 0 0 1348711.5 0 1996761.7 2418528.9 0 2516446.9 1921581.4 1810434.9 1211152.6 1180851.8 0 2943858.1 2647659.9 1904486.7 65294.3 0 1684883.7 2706308.6 1174252.1 781111.2 357939.2 836514.9 1579034.3 2780190.8 0 2282888.9 3121156.1 0 1971486.9 1209561.9 1155315.5 0 2163725.5 421.2954_194.7 C03199;C10797 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol;Cyclobuxine D;Cyclobuxine M+Na-2H;M+Cl Multiple NA;NA 421.2954 194.7 4;4 421.2996_279.3 15822672.9 7753928.6 7501215.3 7745413.8 5514782.6 8655261.8 9277745.9 9901646.7 9916498.7 10997550.3 8602770.4 9726834.6 9745519.8 10885511.6 9780582.4 8073011.6 9600721 10435948.6 12370297.3 12534530.2 9781550.1 10891293.8 10439578 8583822.4 16079167.4 10182976.8 8918366.7 10987007.9 18815032.8 11892729.1 12863391.2 10094297.4 9521230.1 11937439.9 12021143.2 13631255.5 15979729.4 17618678 12591878.1 5865159.6 8075130.2 7022000.8 7255759 8034783.9 7065247.9 6917909.2 6736099.1 6495836.2 6649597 5847393.5 5177748.9 9200335.7 6401184.5 7641000.3 8882348.7 8866511.7 11573679.6 13304937.1 12067916 9704982.4 12498768.5 9534222.1 10557660.1 7182487.3 9028616.6 12531562.1 8362291.9 8404545.8 8600075 9399714.5 11452649.4 9710551.3 9806497.4 10843798.6 8105793.9 4566580.7 6384864.2 8103901 12503504.9 12210304.1 8609680.2 8163803.9 14431663.7 5594155.9 5194627.5 11651817.5 9389887 10357143.3 15358771.1 11376365.2 12110390.9 11876515.1 13199703.5 14073778.3 13663235.7 9934569.3 9141367.6 6773890.4 7286270 6827702.8 8072250.2 6598185.3 6027097.9 8714879.6 8616760.7 9421825.2 10448766.4 9122764.7 9581017.6 10547541.8 9152712.5 9396990.9 9211699.4 11196259.7 8737574.1 9548359.8 11279534.3 10138048 8226928.5 9385496.8 8903468.4 9316835.8 8336678.6 7499225.6 10814279 13987956.6 12440673.4 11029415.9 15881905 10275750.7 8082367.7 11036862.2 10778189.5 11233585.4 9585637.6 12091790.1 14676744.2 2221581.3 13645884.2 19122958.5 11182609.4 9475795.7 11385779.9 11567953.8 12072489.7 7783229.3 6919606.2 6996988.2 6603942.9 2391116.1 3464579.8 6139251.2 10725156.1 8555615 8725842.6 12892721.4 12738901 11500305.7 9705406.8 12267755.1 8732501 8795384.7 10129767.6 10112002.4 10433896.9 7195628.3 9304814.1 14052068.3 9863081.4 7760973 8423062.8 5478680.8 9371227.2 12007225.2 12709314.9 7125059 8228351.4 15077720.5 10556080.2 7327916.8 10006885 10852835.8 12932032.8 11152969.6 7752340.3 13279667.5 15363959.8 11392286.1 8782385.8 14140609 11586322.2 14146965.1 15218865.8 11476497.8 15317561.5 13514244.9 12149408.9 6292854.8 3268715.7 13297547.5 12175974.4 13547137.5 16239973.2 17936275.3 15540669.7 19166270.4 18508605.2 8862593.7 8334108.8 9163577.2 8520930.7 9468996.2 9360402.7 10735717.9 9434843.2 7674359.4 7966293.1 9139134.7 9545646.9 9033339 9367746.9 8650592.7 7939558.6 8075407.4 10407761.1 8921660.4 8704562.4 8357866.5 9133825.7 7918612.5 8996241.5 9332703.8 9447789.6 8542483.5 2504704.2 7854887.6 12258212.3 10970257.3 8950193.4 7500407.9 9187263.3 9662340 8768147.4 6926336.4 7520491.7 8251876.8 9001250.9 421.2996_279.3 C10797 Cyclobuxine D;Cyclobuxine M+Cl Unique NA 421.2996 279.3 4 421.3076_207.7 0 0 0 0 0 334911.3 422911.3 0 567219.7 0 0 0 807982.6 0 915573.4 0 662107.8 0 0 389460.9 0 0 0 0 0 0 0 0 0 0 0 1289145.7 0 0 0 204377.3 0 0 0 0 301643.6 0 265147 0 200977.2 262815.7 0 245557.9 0 410604 0 378925.9 1606045.9 0 684847.4 0 385068.5 305119.1 698408.3 804562.1 0 0 292846.5 0 0 427561.8 1088418 367078.1 332711.2 315528.6 870812.1 0 311555.8 342955.1 136403.5 0 350866.5 425967.7 648931.9 433392.8 406794.2 316051.1 359335.2 319092.2 0 0 0 347959.8 576797.1 260320.7 0 290621.9 293055 334782.4 671063.7 376870.6 504529.7 142256.9 169837.5 170870.1 0 0 0 0 0 317626.1 286312.2 193584 0 0 406497.4 0 0 1118151.3 0 0 247071.7 284293.4 390114.9 0 0 0 213969.6 0 0 0 649688.8 0 424193.5 377323 0 462950.6 307662 421822.1 513640.9 1188783 400182.7 0 304982.1 0 0 278056.9 681719.9 441793.1 538123.9 0 344960 355281.9 170758.9 75300.6 0 0 803360.6 567937.3 0 0 498975.7 421652.8 512850.3 0 0 311286.9 897026.7 0 0 0 718580.6 366686.4 0 345317.1 0 0 561311.3 0 0 339810 447342.2 0 865620.2 364786.1 0 0 0 0 417827 293051.4 0 424500.7 231508.4 0 0 0 0 0 0 0 493658.9 0 0 199933.7 0 0 0 0 375126.3 0 384385.7 294770.2 0 327792.2 928226.8 938397.4 0 0 0 0 0 550166.6 0 0 0 0 0 205772.3 0 0 0 0 336113.6 286935.5 261701 0 0 228394.6 0 0 279485.7 1134623.6 301374.3 651662.9 0 0 0 0 0 0 0 421.3076_207.7 C01561;C05455;C08965;C10592;C15632;C19662;C20143 Calcidiol;25-Hydroxyvitamin D3;Calcifediol;Calcifediol anhydrous;(3S5Z7E)-910-Seco-5710(19)-cholestatriene-325-diol;7alpha-Hydroxycholest-4-en-3-one;Pfaffic acid;Elaeokanine C;24(S)25-Epoxycholesterol;Spirostan;(25S)-26-Hydroxycholest-4-en-3-one M+Na-2H;M+Na-2H;M-H2O-H;2M-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N;InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N;NA;NA;NA;NA;NA 421.3076 207.7 4;4;4;4;4;4;4 421.3323_236.8 0 264711 219549.9 1185926.5 435842.3 675955 812833.7 400810 977395.1 1567157 760697.3 625007.2 325017.1 492396.9 385838.5 576981.2 315392.7 0 0 607614.3 446983.8 608356.3 506555.4 317855.3 0 1234728 130281.6 744360 914510.9 0 332582.7 475181 0 347883.7 377924.4 709786.3 434374.9 266616.9 626710.1 355595.1 601380.2 776667.3 773898 0 520736.3 659113.5 450441.3 505630.5 743014.9 51659.3 2733478.1 1990748.1 50400.9 859512.6 751317.7 625117 1148277.4 783756.2 534824 447243.9 532880.6 455858.4 880871.2 310861.5 0 826466.2 1294618 656603.5 255107.5 58293.1 360752.8 559256.3 680042.2 663463.9 527766 367772.1 227435.8 929633.9 1735565.2 1254644.4 994388.9 1068443.6 328917.4 273305.4 443821 1092422.9 514390.5 233526.1 380239.1 661021.6 313621.1 363842.9 453500.5 70861.9 495285.1 927430.6 919268.5 0 43760.8 85980.3 0 180914.5 754655 779320.1 450249.4 285361.9 255795.2 472116.4 436390.8 1021337 353655.8 385739.6 475750.4 26507.2 1667659.4 174971 1050076.4 631577.2 325881.4 1340796.9 224185.6 1078339.8 541311.9 820430.4 383702.3 0 1024128.8 544394.4 795153.3 435042.1 260106.2 1141257.7 843336.1 1151812.6 97858.7 1224019.8 132199.5 0 801954.2 192825.6 464328.7 364169.5 1721829.3 149253.3 1023376.1 383459.4 613886.3 503337.1 74081.9 81825 311768.1 0 1416472.5 213070 2072377.2 0 381645.8 656596.5 553591.7 0 380541.8 305241.3 392391.1 0 0 990255.7 618558.4 671528.7 1161856.5 194359.4 536792.7 696936.6 565478.8 584019.2 877278.7 539021.2 330597.5 0 186561.3 584930 1786697.2 366542.6 0 551920.4 631823 175623.9 511723.8 234943.6 344602.5 0 407279.9 0 0 0 893919.1 0 665180.9 0 0 675567.5 0 0 621197.8 1000583.7 937647.2 452524.4 532670.7 418556.4 725438.5 473308.3 470826.8 1245672.5 532114.1 427585.8 455788.3 0 1045456.1 758192.2 0 763671.9 778870.9 475741.7 130232.3 169466 879398 498386.7 288117.9 438010 386790.8 486968.4 396814 290608.6 143273.8 824507.2 0 268885.4 557581.9 682045.3 506710.3 402221.9 378185.7 327412.5 357988.5 1572990.1 2610106.3 173861.4 0 421.3323_236.8 - - - - - 421.3323 236.8 4 421.3689_287.6 0 0 1146445.1 1469232.4 1234553 4552082.1 1587556.8 1683796.3 1731797.4 3335635.7 1591643.4 1767122.4 0 0 1311013.8 1264941 1176758.9 0 0 1165376.7 0 0 1460907.7 0 0 1420724.7 1281768.3 0 1427208.6 0 0 1653403.5 0 0 0 1289746.1 0 1321357.2 2294771.2 0 1284077.4 2151015.2 1805633 0 4904738.1 5967408 1372628.6 2410296.1 0 1655139 1563940.7 836530.6 1266129.7 0 0 0 0 0 1679400.5 2670792.6 0 0 0 0 0 2033128 0 1379006.8 1002270 0 0 0 1635409.5 0 1184695.1 0 0 1607076.9 2059407.4 1851136.7 0 2993630.2 0 2495626 3031905.8 0 0 0 2595355.6 0 0 0 0 0 1217757.2 1592981 2692630.8 0 0 0 0 0 0 0 0 0 0 1142174.1 0 0 0 0 0 0 2887932.9 0 3435133.6 0 0 839622.1 0 0 1415774.3 0 0 0 3060214.9 0 0 0 0 2689330.6 0 0 0 0 0 0 601118.1 0 0 0 0 0 826963.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700365.9 0 0 0 0 0 0 2855359.8 0 0 0 0 0 0 0 0 0 0 0 3885943.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3949021.5 1249590 0 0 0 0 0 0 0 1201818.8 0 0 0 0 0 0 0 669717.7 0 0 0 3604216.5 0 0 0 0 0 0 0 0 0 0 0 1338391.6 2204191 0 0 0 0 0 0 0 0 0 421.3689_287.6 - - - - - 421.3689 287.6 4 421.8939_31.1 1200475.4 2649257.9 3889204.3 3416523 2205924.3 3345783.5 2515407.5 2572991.8 1793790.9 1663940 2533882.7 2208608.2 2733092.2 2458417.2 3039967.3 2805006.8 1225700.8 2185997 1941679.4 1658114 2038869.9 2343197.6 3175812.2 3531703.5 2106100.9 4043579.3 3491740.9 1651594.6 3137824.8 2003672.9 1681861.2 1651004.5 1995724.6 2375454.5 1599026 3006913.8 2298563.1 1895033.4 2784103.3 2373039.8 2905972.3 2298121.3 2626958.4 2444062.5 1963538.2 1626871.2 2360419.6 2072769.2 2095466 2288831.6 1613725.6 0 0 0 2196117.7 2426626 2503260.9 1523383.5 3495217.8 1697846.6 2484974.4 3239084.2 1292334 2074008.9 2720390.8 2632222.5 2303076.2 2959049.8 2348098.2 1418316.3 2064521.5 1949426.6 2247141.6 1552269.6 0 0 2983842.5 2209118.7 1859565.4 2540461.1 2329126.2 3911604.6 2368315.1 2763728.8 2494765.1 1990495.9 2316640.2 2336140.6 1762187.7 2188093.4 3142660.1 2785669.7 1396617.5 2008793.3 1972268.2 2647551.5 1677818.8 3741963.2 3448865.5 0 3180255 3173802.8 0 2720992.1 2190990.9 1849741 1821384.3 1939507 2920866.6 1846299.4 1716848.8 2034207.7 1535027.3 2428233.9 2222012 2231309.8 1859437.7 2400085.5 2058595.1 2584627.1 2101174 2056295.1 2514195.1 5345220.5 2042319.7 2378577.5 2123384.6 2096479.9 2202478 2199923.4 2250614.3 2411972 1926492.8 2063024.1 2451288.2 2493002.1 2114239.7 0 1575206.1 2283826.3 2124063.9 2671431.1 2229419.8 2482195.6 2182958.2 2264058.1 3911444.4 4104389.1 0 2651869.6 2090752.9 1568186.9 1917799.4 1828582.4 2512241.9 3114844.5 1919973.5 2278295.5 1979768.2 1923218.1 2337771.9 1792723.2 2416087.1 2695455.1 2958600.1 2721046.8 2884943.3 2094298.6 2588983.2 2291256.2 2550573.1 2330551.8 2143257.8 3690795 2153523.1 2576328.5 2280611.9 1816383 1959091.7 1640475.5 2734851.2 2268112.8 2033866.3 2114691.7 2255557.5 2205416 2012455.5 2395104.6 2190607.6 2023731.1 1818586.8 1715166.4 2035657 2370468.4 1733183 2657249.9 4517714.9 5009123.6 3432153.2 2118685.6 4698660 3412054.2 2113947.5 2304315.9 2549080 2387123.6 2120999.2 2064644.9 2488460.7 2535257.7 2082778.6 2398712.6 1480228.1 1778206.7 2319720.2 2183429 1982008.5 2416207.5 2272025.9 2786718 2255626.1 1694214.8 4800771.1 1669127.3 2018937.7 1709558.1 2022381.4 1829925.5 2129433.7 2478070.6 2059769.3 2234811.7 2181030.8 2234791.2 0 2083117.4 2269370.7 2062928.6 2089882.2 2112212.8 2119854.8 1986889.9 2555521.5 3862978.2 3178267.3 3462565 2415732.9 421.8939_31.1 - - - - - 421.8939 31.1 4 422.1578_182.1 518451.3 744679.3 153890 207639.2 877057.6 810346.3 653746.4 742282.7 891360.2 682361.6 768645.1 626417.9 551220.1 1109738.6 935772.7 720820.7 886652.4 914574.7 692855 1134908 812033.2 832589.4 1202909.5 765376.2 1093857.4 0 362929.1 1012626.9 963918.5 996006.6 1153937.9 1016311.1 766057.8 762901.8 1293084.4 1009304.3 964378.8 672912.8 804961.6 1290386.3 972957.7 843455.8 905180 1112223.3 803312.5 1024188.5 773043.6 775700.7 336556.8 386253 838573.3 649969.9 630479.1 621499.3 1162517.6 954576.1 813223.8 861741.9 1122781 1021052.7 979860 1134988 901757.4 750981.9 1157800.1 1012697.8 758566.1 868149.6 919352.1 1280233.2 852454.5 877076.3 605532.2 881812.6 424876.4 215083.2 1237232.2 680404.4 936917.1 1077270.4 1205278.8 896146.6 1391377.4 665787.6 535356.8 763626.6 812182.6 847566.1 1044858.7 636333 931614.2 695833 734115.5 1090605 548990.5 786176.2 818415.8 274360.2 270207.4 977634.6 746473.3 521194.6 464415.1 928407.9 830398.7 767215.2 856252.6 772093.9 963477.3 770264.8 852310.3 919444.9 873004.6 1328584.1 749843 745120.4 665784.7 854074.6 984070.2 825476.4 941524.5 699814.9 417574.8 567472.3 782664 458554.7 1157127.6 1093399.5 674358.9 735387 749418 766251.5 789962.5 1911107.9 1125055.3 1167610.5 970413.4 0 1101264.5 755193.2 943861.4 635204.9 910777.7 779465.1 784474.9 794368.9 515027.9 419230.9 616939.5 687827.7 414235.2 408891.8 794512.3 854841.7 1138434.5 1096400.8 787485.2 1236913.5 667366.9 851566.5 807577.4 853080.5 950519.4 1030209.4 831351.2 2018484.1 767811.5 488696.9 802199.7 771352.3 827444.6 652997.1 747931.9 520884.1 524623.3 704900.6 831199.7 766795.9 688753.7 1308967.5 1223682.6 694353.3 893944.2 720764.2 857496.3 797569.1 1063887.7 722428.6 975770.3 993453.8 674137.8 979864.7 691740.1 707122.2 843125.7 603061.2 816001.8 769090 637737.5 732279.5 363610.4 290542.1 558691 1045945.9 1084096 557958 755502.4 1161162.8 768132.5 695050.8 1512082.7 664726 706188.5 1287627.9 765873.6 829669.8 645655.2 831413 947089.2 1109529.2 920595.7 806147.6 397334.4 373180.8 1105321.5 948230.6 579859.6 555706.4 878285.3 810244.4 966881.7 918057.2 810209 1052176.3 0 733624.5 853883.3 1328638.8 1014468.8 784623.6 876969.2 838826.8 983474 751937 508292.6 799929.6 962640.5 422.1578_182.1 C07072 Losartan M_[-0] Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 422.1578 182.1 2 422.1816_49.5 121092.3 0 0 0 79607.5 452402.5 242952.1 233993.2 672400.6 549376.6 248890.3 79000.3 211883.2 150647.3 445042.3 139911.6 198207.5 447125.8 654255.8 203397.9 266039.4 453587.2 246153.4 314640.5 198562.5 0 0 254474.2 424571.7 363349.9 166672.6 302888.6 466662.1 112318.1 364892.6 491278.4 384642.2 255849.7 247873.2 564543.3 570679.5 407808.3 647742.9 206386.5 553134.4 591806.7 443671.2 414569.7 0 0 0 0 0 0 511725.7 233241.5 367455.5 393690.5 343342.6 410084.2 212530.7 679511.1 255358.9 508955.5 403008.2 772675.7 134279.5 167600.2 219582.7 0 691627.7 197400.4 287036.3 203260.2 0 0 229421.2 141284 225979 146794 371123.7 277102.6 506385.4 500974 266650.2 279002.6 354570.1 555121.9 304790.2 159978.8 198957.2 412092.2 307943.2 229477.1 511115.6 233238.9 192605 0 0 0 0 0 0 178803.8 0 367668.4 465009.2 311488.1 388271.6 227827.8 355759.8 361335.2 383321.2 213364.2 303706.6 321614 451866.7 476412.1 300448.5 248495.9 117102.2 576188.2 415284.9 0 272354.4 169623.1 517154 209378.1 150138.7 288518.1 293508.2 638854.3 420512.6 516548.9 130773.3 691132.1 469397.7 0 177946.8 268510.3 276845.7 243477.8 101087.7 413296.8 892286.1 190825.4 0 0 0 0 0 181061.1 412862.9 278917.4 862558.4 0 250217 180373.1 200481.9 488568.1 342534.3 423671.3 268538.2 279454.6 511240.5 914702.6 420256 528262.7 258478.8 165439.3 188552 261595.8 342651.9 0 0 354209.8 210397.5 321614.6 320226.5 258546 159364 503829.3 509064.3 307244.3 156117.5 395676.7 459377.4 484848.8 0 154775.5 209386.7 168358.4 365851.1 333485.5 360886.7 210367.6 0 0 0 0 0 0 107334.6 415411 217687.1 339816.1 80153.7 0 613683.3 0 482833.8 253411.6 417533.2 0 138581 237087.7 700737.1 431073.4 85213.6 573820.5 546851.3 230029.1 0 0 518723.5 141651.4 373781.9 129208.5 314837.8 336049 393796.1 204712.1 405503.4 401532.7 0 368272.1 369050.5 432809.4 0 442910.5 0 0 212613 0 0 0 281557.2 422.1816_49.5 C03860 Deaminohydroxyblasticidin S M-H Unique NA 422.1816 49.5 3 422.2271_53 0 6578.1 0 0 0 82938.4 0 0 132142.7 173402.9 309765.6 0 0 0 190056.4 0 0 0 201448.5 0 0 0 0 204023.8 0 0 0 159257.9 0 201167.9 0 0 169344.1 0 179892.9 147750.3 176748.3 0 137145.4 192198.2 134074.7 0 192393.2 0 308290.6 117721.8 119075.6 195873.1 0 89601.7 788673.8 197646.8 0 0 166311.2 310628.5 107756 208262.3 153838 162799.5 0 0 0 196856.2 0 215260.6 0 162361.6 201843.4 0 231262.4 0 176159.3 211201.7 0 0 135526.5 181962.1 0 0 256061.1 250598.6 458473.5 113300.9 471204.5 47303.7 0 216217.7 216307.6 0 0 108943.7 0 259564.4 202226.6 153576.7 0 0 209450.1 84293.6 0 135436.5 134162 67040.5 138191 203552.3 157074.6 0 126334.7 83175.1 175035.2 220564.3 0 178296.3 198571.1 134491.5 258635.5 162194 535447.5 150288.2 295512.9 167938.8 205774.4 0 390376.4 7540.5 581402.2 92316.3 137186.3 203113.4 0 274331 239267.7 190081.2 0 221552.1 0 0 73597.6 0 190376.2 0 0 201910.4 239360.9 0 0 0 0 76358.2 183327.8 0 0 297565.6 0 0 0 237701.3 57826.1 97656.5 123749.1 0 192558.9 65885 300175.6 0 0 64139.1 336496.5 103859.9 0 70267.3 292973.1 0 0 258162.3 0 208870 0 0 93326.5 0 168671.8 182234.5 0 0 0 138043.1 0 0 185140.4 0 373294.5 0 242667.6 0 612602.7 149253.9 239906.6 162638.8 0 43001.4 168636.2 159723.8 113289.9 141492.6 221568.2 0 177005 0 172068.5 0 0 0 66143.8 0 0 110569.5 66591.6 0 0 0 162927.7 314614.5 0 0 248715 635798.6 584222.2 146206.1 0 84725 120000.7 381639.1 0 94142.2 120824.9 339040.1 45548.3 0 0 0 160473.4 212003 115878.4 89057.4 0 422.2271_53 - - - - - 422.2271 53 4 422.2287_177.5 166871.4 605091.8 2300234.9 2195955 365445.9 73648 195087.4 305879.4 180665.4 300618.7 3688089.9 186692.8 83724.7 92296.9 51343.9 86128.3 0 169405.9 412680 401509.9 0 0 287062.9 712093.6 143439.9 2221925.7 2060090.5 121626.5 293172.5 3453644.9 293751.9 264237.8 1013945.4 96140.4 110656.9 1015686.9 714095.9 98360.3 62105.5 129928.1 141581.7 355296.2 61244.8 179093.8 97535.3 115785.5 99260.8 341887.5 2268905.5 2212316.3 748999.7 715716.2 2676835.1 2550818.5 449848.3 326372.8 153673.7 383862.3 268795.5 65882.4 254662.5 541604 216065.8 582648 196948 152020.5 812195.8 129146.7 381332.7 222299.7 631550.1 343707.8 101271.2 128511.4 3137214.5 3266320.1 211981.1 113185.6 333270.4 315796.8 189106.5 226596.2 470341.8 255483.8 310620.1 169085.2 335475.8 345511.7 134986 114987.5 278462.8 181254.9 272557 177853.9 327805.8 421179.3 287341.5 2904928.4 3148832.3 959259 848936.2 2813052.8 2920638.7 158474.4 128280 74667.1 226803.1 130000 373645.9 229440.6 45398.9 189377.2 0 252486.5 963508.5 339192.7 537930.5 1197857.1 129505 227728.8 335847.3 939949.5 117065.3 2960804.8 69649.4 935945.7 222770.9 110579.1 426046 78180.7 0 486164.2 88832 308146.6 0 320494.2 0 194584 200463.1 202447.8 232470.9 108384 686413.9 116080.1 119897.6 0 2893191.4 3243627.4 673747.5 707425.2 2084764.6 2426266.4 0 639829.8 0 0 0 80126.3 44534.6 16394.2 772788.1 0 609307.8 205053.2 2239228.4 12549.1 0 146483.1 1230163.3 38901.9 87882.8 0 214423.1 1731073.9 2629678.7 854474.4 764027.8 106314.7 0 29652.6 292609.9 0 0 0 367196.3 238663.5 0 0 0 0 0 216231 61370.9 331155 22821 0 2935242 2966725.5 954284.6 816467.7 2328588.2 2526144 187483.1 0 0 30415.8 19472.7 104913.6 0 490459.8 99131.9 88475.2 0 0 0 0 0 14618.9 373500.1 0 0 50657 2600960.6 2518990.8 0 0 1684684.6 119716.8 28029.5 603165.6 0 859754.5 186707.4 0 0 217134.3 275271.7 31418.9 1234120.3 346160.3 0 148018.9 515641.4 2283969.9 2523240.7 692348.6 0 422.2287_177.5 C07874;C08776 14-Bis(2-ethylhexyl) sulfosuccinate;Docusate hydrogen;Picrasin C;Nigakilactone J;Quassin M_[-0];M_[-0] Multiple InChIKey=HNSDLXPSAYFUHK-UHFFFAOYNA-N;NA 422.2287 177.5 2;2 422.2563_178.9 383478 428274.3 703028.6 574870.4 486633.7 1364549.4 743504.1 901181.7 508028.1 721259.1 1613317 834502.2 661745.2 752241.9 582281.4 900603.7 926045.3 950204.4 894373.1 877319.5 548283.8 627921.5 849000.3 758926.1 902969.4 491215.2 316221.6 786357.2 900767.3 908353.8 730371.5 1572317.7 1249438.1 2822662.8 1259084.5 1996135.8 3093783.5 1043335.7 504662.7 961490.7 770879.7 725893.5 682177.4 1161834.4 1246741.3 1108208.4 1289096.9 730551.1 472060.2 1022084.4 2804908.6 825302.1 206696 141738.4 568683.7 718731.9 3417553.7 823875.9 794731.6 827052.1 1023301.6 2262387.3 705596.9 932117.2 1171782.1 905426.6 627539.9 934356.4 1012132.9 1009256.4 615110.8 630835.7 868705.3 1191372.9 369864.1 313045.8 1010360 379092.4 2344757.1 699079.3 694582.2 730565.3 1069598.8 954775.4 1075405.5 918708.1 1094477.7 1052112.3 881313.2 891101 1322663.4 966252.3 1292729.8 1182314.8 1060498.1 1696923 2222433 421336 495728.5 624147.4 1360741.7 699607.2 435033.5 433865 624450.4 565242.6 1369401.1 769640.8 1026198.3 2968312.9 1201884.4 723169.5 869878.7 1309778.3 2683697.9 997395.8 1203603.8 1161115.3 730590.6 804668.4 1234265.1 2493510.1 912116.5 831905.1 798856.8 2846350.4 920404.4 841946.2 590130.7 649705.6 1038315.5 1076482.5 799232.2 544101 691320.5 730484.6 504614.9 0 572833.6 471513.3 898603.8 685028.1 833495.9 1332511.3 825811.3 1442945.2 0 189064.7 642046.3 463342.2 385509 505947.7 686673.4 708656.5 1788143.5 946219.2 1346323.9 987696.4 662262.7 1671341.8 672428.6 828497.2 1389250.9 691908.6 1034691.6 1829952.1 1325937.2 733230.4 660041.7 863913.1 986245 1418202.6 672629.3 303951 246621.2 694198.5 1087281.4 405240.2 1238981 1017291.1 1126028.3 3574976 1480162.6 794442.7 1196892.9 718815.1 905505.9 942653.7 599545.2 1028911.7 675042.2 693123.5 928900.2 578374.8 800773.6 756732.9 518913.9 530823 2906725.8 1281140.4 630273.9 553938.3 836868.3 853680.4 580878.4 682058.6 858666.3 660970.5 1051766.8 627950.8 729316.8 742320 1034802.3 1393144.1 598486.7 2461239.6 769609.7 628141 905776.7 793282.5 777335.4 985066.4 359774.8 0 917497.4 2684945 2444665.3 858567 576916.1 627622.8 626542.6 792384.9 649357.3 1301275.2 0 707530.4 602140.6 870051.6 705643 617538.8 840703.7 791480.5 1096547.4 414786.2 0 2906619.5 2425971.3 422.2563_178.9 C20528;C20535;C20558 Terpendole B;beta-PC-M6;beta-10-Hydroxy-12-demethyl-1112-dehydropaspaline;alpha-PC-M6;alpha-10-Hydroxy-12-demethyl-1112-dehydropaspaline M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA 422.2563 178.9 2;2;2 422.2675_198.8 0 0 0 0 0 0 0 0 0 0 854515.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371190.5 340371.2 0 0 237060.5 0 0 253428.5 0 160064.1 215994.6 0 0 0 0 0 0 0 0 0 0 0 0 0 290892.3 783729.5 480645.4 356281 308253.8 0 0 0 0 0 0 133076.3 0 0 0 0 0 0 0 0 0 0 0 0 0 264836.8 579996.3 0 0 0 0 0 0 225656.7 135012.6 0 0 0 0 0 0 0 0 0 0 0 0 0 292174 308673.6 282244.6 423238.5 272442.1 298131.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205158.7 0 0 138170.5 498566.6 0 453310 0 0 0 0 0 0 0 0 125269.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331334.4 0 210298.9 383186.2 339259.9 0 0 0 0 0 0 0 0 0 0 0 0 629435 0 0 0 330220.3 0 0 0 0 337314 422115.2 0 0 0 0 0 0 0 0 0 0 70887.9 0 0 0 0 0 88002.4 0 0 0 0 552146.9 208073.3 326691.5 385307.6 311089.7 380936.8 0 0 0 0 0 0 0 108377.2 0 0 0 0 0 0 0 0 0 0 0 0 244248.7 243618.8 0 0 193534.5 0 0 0 0 0 0 0 0 0 0 0 162449.5 0 0 0 0 636482.6 633487.4 0 0 422.2675_198.8 C12159 Myxalamid B M+Na-2H Unique NA 422.2675 198.8 4 422.2759_193.4 92338.4 0 0 0 132799.3 320325.6 116045 117932.3 456476.8 112284.8 298922 107512.4 2577804.4 193870 104355.6 142047.3 0 0 0 158408.3 263713.7 122806.5 123550.5 0 446329.3 0 102168.4 85019.5 0 627834.5 141309.5 0 406946.5 92856.2 150900.8 229213 0 138325.2 71522.1 0 510460.1 139538.4 552507 71291.9 78031.7 111785.2 0 63158.4 0 224586.1 118825.5 295598.1 655423 217197.4 0 338307.6 0 155617 35031.2 709199.8 136198.4 0 324316.6 502899.2 64855.3 0 0 66970.5 101658.4 181433 917788.7 10951.9 120247.2 244828.4 867469.1 898058.1 263796.5 81372.3 195645.1 206833.2 197047.4 50341.1 188592.2 421471.3 0 0 0 0 62262.5 0 168941.9 152909.3 0 97051.9 314183.7 40781.5 0 26565 0 483173.3 136620.1 0 0 0 0 549284.5 0 789290.7 0 0 598297.9 0 0 197152.5 0 293773.9 45577.5 0 0 0 220920.9 0 0 0 0 0 0 0 0 0 0 17156.9 35091.3 0 0 78575.4 773591.4 0 0 178427.4 130600.7 0 94747.8 0 0 0 0 435612.6 0 541358.2 0 0 0 293992 162991.7 197757.4 1108257.6 76047.1 119236.9 0 147802 120609.4 44041.3 15520 88728 123057.2 168182.4 0 109460.2 1926355.4 231646.5 0 95098.3 351656.6 0 0 182651.9 42219.1 737714.1 0 526621.1 0 0 77849.3 40837 0 0 28932.3 51155.9 0 144047.4 114277.4 31236.5 107901.5 210862.6 61423.4 157393.6 869660.5 0 347928.1 75931.2 0 0 117190.5 182420.1 0 0 643153.8 38943.8 0 102892.3 31460.6 0 0 4041.6 0 38124.3 107061 111510.5 0 0 1764202.8 106696.2 379985.5 0 0 0 0 0 283934.9 0 122666.5 0 0 0 66635.1 127251.5 687970.3 0 0 0 0 134593.2 0 0 0 0 422.2759_193.4 - - - - - 422.2759 193.4 4 422.2995_192.6 247736.7 856560.7 0 0 305529.1 274041.7 0 260857.1 0 0 1323943.8 506487.2 164637.8 0 403162.2 524517.8 0 0 0 0 227557.4 0 0 1931539.7 0 0 207691.7 0 0 0 0 278542.5 512895.4 239590.5 0 0 785676.3 0 285046.7 204519.7 0 599007.6 310910.8 922799.4 0 306554.6 470638.2 203789.4 0 0 551296.5 358615.8 0 164847.2 0 0 0 0 179571.2 527252.6 219437.1 0 0 0 227892.7 0 0 0 183727.1 273137.9 0 906867 418342.7 264420.8 0 0 1366401.5 780231.3 178670.3 329822.5 0 1018662.2 0 1589187.9 0 0 0 0 645410 240580.4 0 0 0 301043.3 0 217156.5 1182994 239456.6 0 399569.6 221690 0 0 900002.8 0 1061665.3 1053327.5 501395.9 288272.7 544502.8 90229.5 0 0 0 0 0 1070304.8 1002811.5 1104379.1 12416.2 0 624674.6 0 0 0 0 0 468546.6 0 598860.9 824234.1 732696.7 812730.6 110162.8 0 617827.3 879231.2 0 384115.8 0 27560.1 0 0 250996.1 262878.6 370811.7 0 0 341803.2 365899.9 0 0 0 0 1085970 0 44998.4 761518.6 294979.7 0 311765.7 259904.5 0 37372.6 76294.8 1063715.8 139602.1 0 206022 193751.7 247279.7 1152512.4 440705.3 0 0 1071547 0 0 441532.8 0 1347795.7 808035.3 365662.7 1169231.1 228977.1 60559.1 0 865252.1 770720.1 0 450516.4 649171.2 0 162602.3 0 0 0 0 196586.6 276014.8 0 0 0 0 467895.8 0 847753.2 991686.3 149982.4 0 536339.7 678873.6 0 0 0 0 222920.4 472828.8 576416.2 0 0 847371.8 212963.8 0 0 344426.9 277700.5 221257.8 0 578466.6 131484.8 459156.2 1437412.9 0 811196.4 0 105978.6 805673.7 0 318699.3 1558831.2 0 246128.3 0 0 0 596827.6 422.2995_192.6 C07707 Perindopril erbumine M-H2O-H Unique NA 422.2995 192.6 4 422.7462_23 0 6986891.9 8008470.7 8778951.2 2602095.5 3350837.6 3013550.8 3001840.6 3501571.4 2423183.3 3868363.1 2453609.5 2670572.7 2903398.1 3407378.7 4813388.9 3168851.6 3622088.1 2475374.8 3044512.2 2354481.7 2117657.1 3418397.9 3223516.9 2174556 8609065.9 9157893.4 5755139.5 2867125.5 3197691.2 2053760.6 2589005.5 1311504.8 1793847.1 3323809.6 1890209.5 3122519 2013831.8 2777131.9 1826330.4 2558041.6 2701376.5 3079937.9 4308530 2272365.1 3520188.5 3165886.4 3480154.7 8537887.7 8269390.5 6642859.4 6869123.7 9121226.9 7330682.6 1862123.5 2340567.3 2156062.3 3435095.7 1573649.4 1019108.5 3207571.2 2735526.4 4405778.6 2643979.8 5054986.9 2940211.1 2642789.7 3322255.3 2399192.5 3301506.4 2893786.6 4228775.7 1493004.8 2819580.4 8701432.7 7757436.4 2036716.6 2205205.9 3378941.6 2934149.9 3169324.8 2350101.6 2152407.7 2635820.6 3564407.2 2728290.4 3284014.8 2480807.2 5300271 4626962.3 2453600.6 3292234.6 6319133.8 4078295.2 1351174.8 2230448.4 2487617.2 8481171 7932253.9 6844582.3 7500902.1 7396760.4 7176956.6 3285835.9 849361.6 2780023.5 2632305.8 3738908.9 2047631.8 3187756.7 1746829.6 3801814.4 4100975.1 2874574.6 3856679.1 3366476 2528840 4049590.3 3107967.6 3041718.4 1252175.5 3388937.2 2451687.2 8023680.4 2945997.6 3933885.7 2422089.2 2790059.1 3660648.9 1954076 3675879.6 2923769.1 3234178.8 3590025.3 3073903.8 2497398.1 2198592.1 0 2872512.7 2146933.5 3456086.1 2620689.7 3053765 0 2851644.8 3281823.8 9446771.4 10833709.5 9246911.5 5845148.1 8254717.6 5311662.4 3964482.1 926208.4 4578636.5 3190986.2 3070424.9 4139997 3616418.6 3294943.5 3010103.1 3049714.7 1850281.5 3589298.9 3450575.6 5147599.8 2465133 2503987.1 3029081.2 2606357.9 0 2755792.7 2601697.4 8701326.8 5981650.3 3831785.6 3406096.5 0 1367805.6 3652809.7 4435647 3670222.1 2969180.5 3279010.2 2528692 2538747.9 2076723.7 1442608.1 0 2572478.7 2131444.5 1213501.8 3776417.7 3771177.7 2017927.5 1689145.4 10374679.2 10841902 5945395.3 6098612.4 7427836.9 7548681 2912412.7 0 3117793.5 0 0 2471992.7 2494835.7 3503656.4 4859775.3 3219994 4549477.5 1506457.7 4570043.3 2545939.2 0 3342315.4 3329166.9 2802132.6 918575.4 1726082.9 8156136.1 7990480.1 0 3550437.2 2439486.9 2308699.3 1085792.2 3303980.8 3859761.5 5701027 0 2492494.4 0 1461683.1 2001176.8 3110702.5 1933230.9 2753954.7 0 1426548 0 7642417.8 7292820.5 6893048.6 1715015.9 422.7462_23 - - - - - 422.7462 23 4 422.7704_22.8 0 0 0 0 1954558 4327441.9 1278588.9 579407 0 3633049.3 2626091.3 2070746.6 2887839.7 0 1698890.3 5876635.1 4123433.5 0 4033963.7 0 2438283.5 1375209.4 2085506.2 1720032.5 5107540.6 0 0 0 3128010.5 5201633.1 629938 1617358.1 1425143.9 2820519.4 2995944.9 736436.8 0 3054549.3 2371290.7 2025366.6 0 2442161.9 1619302.4 0 0 0 0 582500.6 0 0 0 0 0 0 0 3656907.1 0 4093550.7 0 0 2020915.9 2174114.1 3860309.3 0 0 544709.1 2406440.2 0 0 1418477.2 0 3523603.8 0 0 0 0 0 1247082.4 3117573.2 4953303.9 2844079.4 167870.7 0 3484449.4 2259435.6 4638512.9 2068585.5 0 0 3823424.5 1950725.5 0 0 227998.1 0 0 1126386.1 0 0 0 0 0 0 3097457.7 1156511.1 4082940.5 3888224.9 2714780.6 0 3788222.2 0 1078864.4 5471127.1 152474.2 95383.1 2640218.3 3378030.2 2557602.7 2678880.5 2915077 2280023.6 2197581.8 3773576 0 0 1827500.6 0 0 3399817.8 2099950.7 0 2637088.5 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826452.2 1416517.2 1125112.8 284314.1 942635.5 487124.5 766435.4 449038.5 640946.1 433883.3 576836.3 1029210.9 0 733830.1 779868.4 0 530138.9 974117.8 775694.2 1001980.8 745874.3 973924.6 1072158.9 1076635.1 894917.5 1076884.9 908978.8 770923.8 596035.8 969093.6 367355.2 1180285.8 759752.8 757111.6 545197.6 1385832.7 882970.3 838162 538561.6 835505 963833.3 614386 857931.5 921537.7 1158579.2 659149.6 1058874.7 699847.1 793561.1 998172.2 904094.6 711284.1 953067.6 1011505.4 1020186.3 3104623.6 0 0 0 0 544361.3 929127.6 965260.8 0 639294.6 495901.1 1093102.5 0 0 934403.9 918635.3 702458.6 752034 0 1147430.3 2438031.5 855452.5 935653.4 764688.8 1179064.5 1481666.4 486437.2 0 755547.2 0 1230296.5 629854.1 550652.3 605823.7 982011.6 0 571726.6 840371.9 998356.5 898845.1 1033325.1 1429715.1 569542.3 373624.6 808414 692092.1 1279208.8 1061284.4 714459.6 477712.1 829991.3 670129.8 1228703.4 875395.6 0 1639830 957823.2 947144.4 0 2514999.3 758345.5 703470.2 975540.8 1788620 966834.3 886028.3 0 0 0 0 585298.2 347143.1 722053.4 813111.8 436966.6 1001898.1 908690.3 0 1117026.6 894234.3 0 0 0 646239.8 658501.8 721723 828149.8 691290.7 728433.2 810071.8 671487.5 0 1065449.2 678481.3 1022226.2 872019.5 1133302.2 946775.4 756881.4 796054.7 0 1603956.5 372861.6 834325.1 0 0 951893.6 1127973.4 1019639.9 0 0 712197.6 0 754136.9 777767.6 0 0 822452.5 605603 727472.9 0 0 490124 590172.2 0 0 0 0 427363.2 1614850.3 0 927512.3 0 846479.5 1945596.6 0 582562 0 1772559 570697.1 766254 0 0 0 0 0 0 0 0 1015004.5 0 422.9617_236.6 - - - - - 422.9617 236.6 4 423.1512_182 830966.4 791389.6 1820631.5 1162544.8 1339489.5 1225004.5 995914.2 1126111.9 1416317.1 1050678.6 1305274.2 949602.7 1083429 1700021.9 1395152.2 1109506.3 1390330.6 1382435 1017180.9 1840235.5 1220741.3 1298421.8 1833265.9 1233558.9 2047153.6 540401.8 696748.3 1512906.8 1497415.8 1603836.7 1777554.8 2215084.6 1237250.9 1098078.6 1971823.8 1585388.5 1438454.4 1025244.4 1226246.8 1945070.2 1508860.8 1255407.6 1406732.1 1632861.6 1224434.9 1596618.6 1238168.1 1150282.6 905433 1058129.4 1313327.7 1166172.2 1117632.5 1125714.1 1610282.7 1545349.3 1715806.9 1483514.9 1793800.3 1616744.1 1598495.1 1814793.8 1388540.3 857333 1796507.2 1594202.6 1225240.2 1439239 1521777 1978012.5 1435301.3 1489917.1 1044686.7 1434877.8 806148.1 743856.1 1963188.9 1101698.5 1809308.1 1709080.2 1878799.7 1471398 2148610.2 846819.8 925671.2 1243950 1277230.5 1322127.5 1623835.6 709379.5 1513900.6 1223772.9 1206528.3 1177280.3 661517.8 1292346.1 1024389.1 850316.8 982105.5 1580634.4 1195179.1 843981.3 1011165.4 1462405.2 1313639.5 1365798.2 1403172.5 1300563 1512418 1763558.6 1345420.8 594063.1 1426274.6 2063946.9 1297721 1119613.8 1170098.1 1829377.2 1458441.6 1321305.5 1512069.8 1147016.2 0 698604.9 1263636.3 1123816.1 2639867.9 1765321.5 1093289 1253022.5 1188545.2 1425467.4 1235102 1562477.3 1824010 1373221.1 1610335.6 0 1773531.8 1183862.2 1571270.1 747728.2 1431976.9 1235985.3 1268287.2 1315261.3 916622.9 897764.3 1088418 1123366.2 699955.6 652976.9 1287784.9 1451601.3 1972178.9 1835648.9 1252183.2 2072330.4 1094770.2 1446502.6 1371872.2 1453667.8 1594902.7 1729381.5 1414435.2 2537570.5 1018619.4 1078608.9 1335362.6 1279969.9 1328984.6 1041526.4 1273353.4 841715.4 1245651.8 1250419.7 1405586.7 1277611.5 1351226.8 2220169 1461075.9 1098961.5 1458189.6 1174807.6 1428412.6 1348070.1 1704765.9 1160549.7 1611654.7 1118350.5 1088540.7 1682482.3 1276613.2 1170962.9 1458964.3 1111306.5 1336762.9 790108.8 805905.2 1114573.9 819833.7 545577.1 1101909.3 1719499.6 1771496.3 752697.8 1220945.6 1802128.2 1282284.5 1145284.9 2329950.8 1101167.3 1139917.8 1968246.9 1190470.1 1271371.5 1095810.7 1336351.7 1487478.3 1685566 1511329.8 1280514 761735.1 711086.6 1542093.8 1496995.2 933715.5 902998 1330315.4 1479654.3 1522321.6 1534700.7 1276573.9 1538802.5 0 1224521 1435879.6 2112880.1 1658694.9 1204253.5 1445787.3 1363474 1511861.3 1210758 1449364.9 1383785.9 0 423.1512_182 C02822 Cortisol 21-sulfate M-H2O-H Unique NA 423.1512 182 4 423.2209_230 8804708.4 5036976 5359687.4 5294528.1 5538980 10203439.3 2822620.1 7080125.5 4977396 11071983.7 7389970.7 4394423.5 7263131.8 4124995 9907212.8 6093862.2 7094171.3 6085865.9 5091686.2 13657176.6 8395196.3 11416565.7 2715803 6713371.1 6082027.1 8965323.3 11527480.6 5241473 13164847 10598182.7 9676712.2 9308306.6 6525401.7 6300619 7933982.1 4846536.2 11038112.3 5707523.6 5153090.2 13968037.6 1776241 7214413.1 20316012 12700050.2 11146870.8 10792494.6 10580351 5527590.4 9922368.6 9225163 10170882.1 7073747 8217579.3 7850557.1 11507445.5 6769622.9 5555322.3 7216055.3 7034959.7 6430380.9 5948110 4430595.2 7617252.1 7872523.3 4846378.2 12377311.8 7584972.5 5167121.8 9231439.4 10771515.5 3465055.2 8974266 6048640 14729371.4 10973503.6 10322112.8 1997712 6327880.3 7670333.4 16564277.6 3727891.9 11838499.8 10378260.5 9337299.6 3596927.5 9062466.2 4886025.3 5381290.6 9493346 8845159.4 4266964.6 3532991.5 5290739 9962055.1 11795967.3 6386635.7 20032864.6 10115045.9 10163466 9345161.5 7916848.8 8772409.5 8879057 5933800.2 7545978.4 3915393.6 12629257.1 9242459.7 6750925.8 8663450 9098159.6 5523309.3 15269402.6 4836869.5 11254602 5249792.5 17575940.6 9130269.4 10900254.8 7097776.5 2014017.7 13554360.7 7756698.9 8792815.2 11190736 17952716.1 8904528.3 5090989.9 7454810.2 5977477.9 3251628 10128093.5 13724690.3 8747112 4208760.1 4904383.1 9792538.1 4096558.1 5860476.2 6291006.5 9345235 9035204.5 3383676.8 3302433.6 12260419.7 10701599.7 7329583.8 7107631.7 5695936.4 5945888.6 9036000.1 7108328.9 8652099.5 5448399 13567111.3 4667347.8 4369761.4 5464604 4411901.2 8771750.5 4468185.4 4506553.7 4581515.9 8935177.2 13708629.6 13308746.2 8777869.1 13198213.8 7229040.7 3007985.4 5394306 11495785 2713669.8 8919130.7 10665218.7 4432272.7 7448275.5 5304667.1 15196382 10348375.1 9039025.8 6020798.5 9173427.6 8099988.6 14443908.9 9471050.8 5599149 9803464.1 6792633.3 9837758.3 1036562.3 7397770.2 16416508.2 15162167.9 7822586.4 8994663.5 10216621.7 8629860 6002764.3 6818707.8 9303794.7 9383459.7 11139701.5 8734346.9 7995082.8 9520960.5 7168623.3 7052569.2 5361208.4 5072162.6 3994086.4 5134214.2 22000120.9 4490040.8 5722994.8 7082394.2 13008200.1 4295016.1 14867146.1 10778648.1 11457467.2 7130861.4 11175133.6 9010386.8 8856068.8 7211637.2 6609967.1 4250007.5 11673346.1 6005002.2 5208265.5 8412238.5 18492750 11393041.9 4791033.7 9525391.2 8293985.4 7131532.9 6394101.2 9626332.2 3251365.2 7068638.7 6211178.3 7122901.4 7267366.2 7074293.9 4630855.8 423.2209_230 C16986 Licoricidin M-H Unique InChIKey=GBRZTUJCDFSIHM-UHFFFAOYNA-N 423.2209 230 2 423.2224_177.3 301090.7 348345.3 1077769.5 811488.5 216819.4 196862.8 258776.6 180742.8 242700.2 259659.8 244483.8 267786.3 230068.7 160571.3 207547.2 164543.6 246995.8 171825.4 166919.7 239282.8 213093.4 282690.3 201060.9 135757.6 190079.1 640559.3 595554.9 269045.3 323820.4 312829.9 268401 190410.4 166032.5 191943.2 250066.1 187629.2 165913.1 218504.5 236877.3 201081.8 287706.6 268502 341953.9 300490.8 272381.9 329199.9 280120.5 169665.3 646946.9 556448 381189.1 98655.9 861487.6 453151.7 268313.1 246362.1 208388.2 280692.5 266902.2 203978.6 264840.8 664257.2 186891 257377.7 238114.6 343566.3 120383.8 110697.2 346005.7 392733.2 172325.8 268718.7 147721.3 250276 576471.1 523607.3 164182.8 58734.3 146933 317860.5 422328.5 236139.1 333931.6 310392.4 257007.4 142164.8 133142 311245.7 206226.5 341929.7 174793.5 385853.1 316843.2 308963.2 212763.5 130989.5 331291.5 728256.7 757260.5 112615.1 17733.1 685749.8 696798 326915.3 242229.3 274077.2 234677 277181.7 570807.6 125438.3 253765.5 269166.5 317087 434597.7 186746 172850.4 604711.8 103263.6 203773.4 209245.2 84013.1 494795.8 224773.5 635932.8 320836.3 358482.4 68539.5 287189.2 346635.5 270859.5 155080.6 222723.6 199784.2 313935.2 337620.8 320285.4 368700.7 80948.5 201146.1 406122.8 284706.8 265839.6 220614.5 144128.5 176894.3 229872.8 628492 673760.3 54872.6 32177.3 681330.3 818075.6 147264.8 300677.8 227358.5 345398 192967.8 167469.1 305070.6 310069.6 308422.7 99662.3 74852.1 337555.2 187904.2 185975.4 272943.4 427055 113245.8 169042.4 216565.8 91584.2 392749.6 432356.7 743480.5 90061.3 91218.5 260125.6 353694.4 338222.2 415497.9 297900.4 201653.1 394767 164439.1 398238.5 277758.3 320937.5 172619.9 272353.9 292877.6 272388.5 184240.7 318828.8 314410.5 291913 621760.4 753543.1 296422.7 35697.9 595917.1 527536.6 172843.7 330163.2 296784 270355.3 202207.4 236323.4 251591.6 223682.5 255360.5 233472.6 255431.7 418245.5 193299.3 191778.3 356514.5 241641.7 418824.7 342749.4 354726 111992.6 643556.8 837562.2 288391.5 22508.8 84116.5 239364.6 314094.4 195424.9 177470.8 305491.9 269154.4 165303.3 0 353795.6 403396.7 74770.7 143929.8 280763.1 353184.7 414588.9 98988.6 490944.7 820335 466617.2 208457.3 423.2224_177.3 C07827 Butabarbital 2M-H Unique InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N 423.2224 177.3 4 423.2359_190.3 0 2327861.5 0 692885.6 0 0 0 0 0 0 5707933.2 0 0 0 0 0 0 0 871928.3 0 0 0 0 4517960.7 0 743862 748450.1 0 0 5250206.9 0 0 1515831.3 0 0 1360675.5 977220.3 0 0 0 208386.2 0 0 0 0 0 0 0 8494523.9 721285.2 918025.9 4174183.7 7556262.1 503381.9 0 0 3156037.2 4257127.5 3594440.8 0 6667916.6 6931458 0 0 0 0 47261.8 1982367.6 0 101400.6 2266827.2 0 0 0 670869.6 767791.4 1487967 2228840.8 22852.3 0 2347907 5077237.7 6344858.4 0 0 0 0 57597.2 30932.1 0 0 0 4378670.8 0 0 0 148285.9 0 0 632525.5 933841.6 0 3966446.1 5866862.1 0 0 0 0 0 394204.6 0 0 0 0 1539479.8 0 0 8822238 0 0 444512.4 1045951.8 0 990789.1 0 0 484051 0 3872961.2 0 412513.3 0 0 608795.6 0 646100.2 0 542849.5 526664.8 0 0 0 643952.8 430292.8 509059.5 0 938430.1 8131488.3 944785.1 4839919.4 0 898846.6 466719.1 1078409.2 0 483179.1 327040.2 388866.3 511095.8 0 850888.1 410120.1 921245 0 7962967.3 578770.2 0 0 1841407.3 455924.3 564857.8 5640217 0 961820.7 0 5000747.9 1440499.1 371256.9 0 7521011.1 572308.5 400661.4 0 0 547089.1 0 0 0 0 0 0 428196.1 0 0 0 0 1224891.9 0 5504553.5 717289 853829.6 718910.9 0 0 0 0 0 309494.1 221312.3 665651.1 0 270015.2 0 0 3173873.4 437943.5 0 0 0 0 0 108128 6360833.8 0 0 109308.1 6146617.6 348391.4 0 0 268111 0 0 0 0 0 0 4094749.5 2306447.6 0 0 0 0 0 0 6384389.3 0 423.2359_190.3 C01844 Pravastatin M-H Unique InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N 423.2359 190.3 3 423.2602_254.2 4548710.8 4119463.5 3378239 3352209.4 3024217.2 5938143.4 4238748.6 3410928.2 3449234.8 4631527 3558052.1 6379299.6 5119232.7 2486061 7009028.3 4588892.1 3949651 4998534.9 5079056.4 4696483.7 4938980.9 4199865.5 2375324.3 5011627.4 4550783.5 4110009.4 5119350.8 5284598.4 5434314.4 4586837 4116378.3 4893862.4 4377839.1 4337335.8 3995244.6 5027690.8 3713212.7 5850698.6 3998807.2 8793296.2 1933131.8 6118383.2 7935092.3 4983108.2 5648830.6 5307551.3 4682913.4 4776972.8 4191541.1 4380480.9 4836281.1 4014922.9 4965425.1 4157841.2 3709441.9 5406329 4399058.2 7704432.5 5660074.1 5263225 4003776.3 4198716.5 4200076.3 3790730.4 5479399.9 9703495.8 2852445.2 5830691.1 5765262 5538988.9 4206479.8 5070779.6 4566122.5 4088487.5 3867335.6 3676439.4 5567199.8 3714825.8 4712830.5 5307341.3 5788987 4028359.3 4767409 4171685.9 4428149.5 3036470.6 3879490.3 5936274.7 4455817.9 3886949.6 4599664.2 3886666.2 6144985.6 6023759.6 3599494.8 4435449.6 4471061.1 3423949.4 3220726 2372014.7 2627540.5 3158545.3 3126601 3787215.8 5044651.8 3842710.2 4420886.7 5569568.4 5423363.7 9882857.8 3775624.6 3914770.1 3988748.7 4189733.6 4991504 4693788.5 4821996.5 5708264.6 4613677.9 4789456.2 1935797 5605147.2 6275934.1 3941656.7 3915356.9 4876481.5 6288615.9 6283175.1 6761545.6 5512692 3254623.7 5646939.2 5060389.9 5835463.9 3855066.6 3835297.7 4337447.1 4997743.8 4050748.6 4923457.7 4908120.5 3873032.9 4669972 5217858.8 3598717.8 4736156.4 3887931.3 3775313.7 3471475 3595243.2 3529459.8 3775813 5420441.2 3782702.6 4328038.2 4632051.2 3750523.3 5081502.1 5501189.4 4004139.9 5326447.2 3788027.5 5885489.6 5327397.7 4041622.8 4064940.9 5392287.6 4148468.3 3747636 4796789.4 4421379.7 8996122.1 4033110.8 4461791.9 4381115.6 4346821.5 4555365.8 3537834.1 4158190.1 3557329.9 4068729.7 4282605.2 3516546.2 8500740.6 3795530.8 5814712 4592614 4970881.8 4311660.5 8953936.7 3801415.6 6035410.6 5488843.1 5563979.8 4656390.9 5071096 3998535.4 4340012.8 3550252.3 2442866.2 3472342.8 3834500.7 5683289.3 6949081.3 3626493.1 3285954.3 4917932.2 3549574.5 4615141.5 6055657.1 5852877 4334934.6 5272705.7 4382073 5765546.3 3987594.1 5893774.9 4377383.4 5549895.7 4362195.2 8392733.6 4409277.5 4614764.2 4325884.1 6435673.4 4715215.6 3631424.1 3518453.4 6176186.7 3297911 4078750.2 4444028.5 4786413.4 5008943.6 5594140.9 6511297.4 3227488.2 3745809.8 5212337.4 4346026.7 3852461.5 3533290.1 4794747.5 3783607.2 4441875.4 3603444.7 8085712.5 423.2602_254.2 - - - - - 423.2602 254.2 4 423.2753_233.5 13819557.3 916288 6575574.1 6245188.7 681951.8 2406966.6 2067651.3 3774820.8 1037893.3 783515.2 1500822 1599429.4 1028046.6 5364699.8 2294579.8 1177620.5 1234058.1 1563733.4 1912198.6 6567665.3 2360381.5 205441.8 2563516 4396169.3 1995628.4 8103808.8 7506059 4554223.2 531961.5 1149111.8 1036272.6 4634877.4 4317124.2 3000224.1 12669506.1 4122092.9 3972524 2459942.9 1337500.1 1893319.1 2506299.3 1380466 2453985.9 4591574.9 1427733.4 5110732.4 2353877 652324.1 7419160 7856763 1758323.1 1116399.9 8199942.8 7920351.1 5510080.9 0 0 0 1133454.1 1725035.8 1405285.4 3131171.2 841561.7 2922163.2 2560118.1 4573840.4 2268116.6 2061080.7 655217.5 1302126.7 2896414.9 4731983.9 1543204.9 372230.9 8918854 8964008.3 1167903.1 1458170.7 5429217.3 5179989.8 2100670.7 7449300.1 4681136.7 2706463.7 0 1516655.9 451254.5 5828872.1 2987675.6 3925929.9 2396816.9 2292377.2 4348097.1 282341.2 5260393.4 5498515 9388221.8 8163891.9 8046887.4 1302375.5 2183221.6 4792206.6 5204435 1799578.8 5236568 5201333 1867279.4 4403089.1 2235411.8 4241828.7 2099383.4 2178872.8 2434174.4 1160476.3 1995766.8 2166764.4 7932543.5 3794963.6 4868576.4 1542380.9 3037242.2 3436399 0 5249236.4 2323613.3 18829220.1 1511274.6 1197451.5 1419167.9 3560658.7 3780537.7 2787320.4 1610485.4 1761706.4 2852056.1 2552353.6 1789197.2 1809639.1 1104928.3 1903341.9 2050154.2 2424909.2 2650643.9 1592892.8 2325790.3 13839614.8 4639147.2 4746741.4 1845148.7 1948956.4 5874440.1 8028851 3504544.4 2536487.6 2525274.1 668989.6 1999390 526108.8 1161390.7 2964409.8 1033349.2 1810750.5 2162804 1491512.6 3140262.5 6987342.3 1192316.8 4083045 15398199.9 0 891760.2 1570684.7 1774222.8 6276927.2 8068929.6 2414647.3 2612930.3 3135217.1 5502759.2 2586614.5 744588.1 2185622 3917654.3 0 5281237.3 1781487.6 2962915.2 1363559.7 4651598.7 1049442.5 1510530.8 1115141.7 5143713.9 4294959.5 2916556.3 2075190.9 9026997.3 9255841.8 1794951.3 1689120.4 5344160.2 5124829.2 1394170.2 1523934.4 2334768.8 2218275.9 3101588 1945647.6 2303833.1 1150247.4 1300079.9 2074405.9 1429882.2 886032.9 4194358.9 1154429.3 3715324 1075840.7 2389944 2407264.4 1994155.3 2611301.7 5386540.7 5067813.1 0 5361877.4 3354602.3 4323275.3 3011138 16594489.3 1149115.4 13174759.3 2365275.9 0 0 1566555.9 1651058.1 5585722.9 1886424.4 1798005 2498979.5 1272765.3 1966685.8 4815123.2 4888274 1832525.5 8564778.8 423.2753_233.5 C17651 alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid M-H Unique NA 423.2753 233.5 2 423.2754_97.8 338004.9 393781.3 331521.1 321089.7 366607.5 1173752.6 1330678.4 950916.4 607825.7 679028.6 161795.6 512312.9 249966.4 184091.4 310041.6 272839.6 513939.1 448000.8 342520.5 845428.2 855369.2 901848 889192.5 1182694.5 1721301.9 321885.8 346568.2 588098.8 1156906.5 159826.5 632071.9 1025450 272351.4 894220.4 476553.1 230093.9 1074292.6 1598384.4 337414.1 308835.6 431489.3 597771.5 345976 829637.8 755425.9 1142995.2 294431.2 238212.1 325740.2 319953.8 435111.1 443612.3 346400.4 346349.4 298632.2 98616.1 419204.2 376295.6 341256.4 1132669.9 820286.9 1072684.4 110611.2 320430 1080073.5 1469995.1 711485.2 936573.6 355903.9 289555.8 1011260.4 1098517.6 1360801.7 544777.6 334131.7 322501.7 1106355.1 1288560.6 836016.6 565385.8 138238.7 478693.5 729663 187522.9 443048 726296.3 431989.5 609269.3 1236402.7 208636.5 876421.3 118825.1 610605.2 198639 291472.6 985673.5 1141449 267086.1 263414.2 375817.2 361045.7 225700 199205.9 701074.4 659385.1 637488.2 441031.8 647492.9 798163.4 890105.3 231952 450476.9 400583.1 484934.4 478447.5 209464.6 886798.8 788902.6 922070.9 1535577 1229623.9 1105449.9 0 208842.9 1354917.6 937182.9 457600.9 26988 169894.5 545476.3 140077.9 220361 1272642.5 308750.2 139790.9 240157.3 365519.9 1094287 899983.5 578101.2 699290.6 333906.4 1036099.1 1021119.2 763659.1 1159265.9 318941.5 318820 396223.2 409912.4 374520.5 175282.2 1071221.2 96289.2 1188125.4 272022.6 598826.4 535499.2 449832.2 429625.2 1368042.8 1108083.7 815823.1 1320351 267516.9 659398.2 410622 327639.7 859312.6 780587.6 947795.5 591018 1161646.4 341627.7 186188.2 473447.8 1221794.5 408056.5 55235.4 527845.5 359367.6 233122.5 539319.7 284340.7 1026740.8 522148.6 332266.8 838094.3 129227.1 328294 701431.5 523400 1412334.5 1280504.8 408851.1 466978.5 452861.1 454705.6 375780.7 379883.7 275884.9 261180 308037.6 485645.9 695446.2 387137.4 720498.8 713254.8 496154.1 789855.1 263689.3 407982.1 1236831.4 1314478.7 1195885.1 129591.3 750453.9 649079.8 380137.9 679699.5 925565.8 875949.9 275143.6 251745.5 390471.9 1229557.6 189636.5 1466499 77370.6 290444.7 712471.4 349818.1 485261.2 0 0 158290.2 1182916.3 1009726.7 865033.1 679938.6 609681 1438489 694230.5 235555.5 218723.8 362627.9 247881.9 423.2754_97.8 C20340 L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M-H2O-H Unique NA 423.2754 97.8 4 423.3847_296.4 211762.5 168367.3 0 412184.6 280200.8 803646.6 295697.1 231758.1 352291.6 1083025.8 298210.3 326518.9 0 169064.5 283654.4 201583.1 677908.4 366495.7 191640.2 2250835.6 175744.2 253175.9 238203.6 0 225976.5 259259.1 157043.8 0 235518 179760.7 170534.7 167166.8 284313 540651.4 188665.9 211233.7 263204.3 268941.2 700141 177511 300218.6 483670.8 486302.2 0 997736.8 1019103.1 216059.1 642337.7 191969.1 169092.6 151669.4 156547.2 303737.1 261504.3 0 447458.3 274916.5 112050.3 473306.6 594150.5 305697.8 465339 177938.3 0 0 250503.1 0 176502.7 603367.2 124793.5 400261.8 112207.9 0 0 196316.7 0 0 0 823051.4 0 220385.9 0 196537.7 80414.7 300634.3 0 561817.7 0 744531.5 0 179012 351678.1 221879.9 0 296548.5 790141.9 1046405.8 115877.7 141182.4 1344787.8 104522.8 128489.2 809726.8 0 250969 202967.8 0 0 365374.2 154203.9 716478.6 127068.7 350784 147087.1 188966.5 0 789265.4 255738.8 136787.9 438650.7 88075.7 249719.7 269982.4 0 882946.2 0 205724.1 348753 176394.7 121082.3 0 423714 0 473018.9 88654.6 1035431.7 0 0 557251.9 307355 442537 0 1327057.1 0 895492.3 0 140471.6 0 0 0 0 0 475695.9 0 0 0 0 721681.9 22626.7 0 79083.3 0 0 99784.3 0 60608.6 0 0 913136.4 0 0 0 0 915518 0 0 0 0 0 606202.7 1058766 0 0 0 0 0 0 0 0 0 0 0 41728.6 0 0 0 0 0 0 0 0 0 0 806568.4 0 0 92682.1 0 0 0 0 0 267007.6 0 0 0 0 0 0 0 0 0 0 0 788333.5 0 0 0 0 0 0 0 0 0 41440.8 0 113813.3 0 0 528035.3 0 0 0 0 0 0 0 423.3847_296.4 - - - - - 423.3847 296.4 4 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169771 0 0 0 0 179679.3 0 0 0 526820.2 3231365.6 0 170138.7 0 0 19661.4 0 0 0 424.1797_75.5 - - - - - 424.1797 75.5 4 424.1973_50 0 168162.5 225754.3 0 226337.7 726691 582357.9 656437.6 1632059.8 1363873.3 622906.9 335422 281674.9 393074.8 1601423.1 473273.2 346234.6 482112.2 1365891.7 148055.8 560458 808100.7 708277.3 725524.5 250888.8 0 0 561687.9 673495.6 656924.1 514039.4 646535.1 506983 388109.4 722796.4 822189.5 474441.1 448823.7 879951.9 1429496.2 1175262 410012.8 1563543.9 269099.7 2367201.1 1019179.7 832571.7 913534.1 0 0 0 0 0 0 683469.6 1039472 811382.1 978526.4 571209.9 806585.5 233988.1 853462.1 513721 686193.4 290691.2 1019018.2 372640.8 465174.6 506258.1 324893.2 901782.5 582218.6 363025.6 504808.3 0 0 656293.6 470125.5 620702.7 0 628097.8 535694.1 2101702.7 2043728.5 213732.6 414948.1 424358.9 1534326.6 931378 276884.5 507464.8 943038.3 281986.2 1114213 1727195.7 622645.3 492025.2 0 191801.2 0 0 0 0 534919.5 909364.8 1259232.8 921703.2 502022.4 504209.3 558298.7 296900.6 295566.9 668251.3 577395.2 724086.4 830486.3 879615.3 368359.4 2056051 498784.6 724307.8 128800.8 395097.3 102207.8 1390239.1 0 1398420.2 303967.9 383742.7 462863.4 308562.9 507877.5 697889.4 1254336.1 154450.6 1403009.6 1155083.2 796762 955991.3 365328.9 434444.3 550409.8 566280.5 1154216.8 2003235.4 256183.5 0 0 0 0 0 574752.7 446720.1 794228.1 591949 0 460061.2 650340 431001.8 1126169.6 561693.2 768410.2 895120.5 156059.5 779899.2 1110374.7 382439.5 1870742 1785059 678081.6 0 515985.5 563729.9 0 0 1005480.4 190102.6 483401.6 450357.3 0 716749.4 763443.4 1537478.2 1298340.8 684448.5 365748.2 1327047.6 1012990.4 361918.5 0 912830 284016.3 1174097.2 171095.8 1267492.9 262627.9 0 0 105823.1 376893.3 0 0 533583.1 1301708.3 399852.5 481495.9 1168915.4 0 584308.2 0 1017575.6 669991.7 456401.1 0 502035.6 589192.3 771317.7 1273142.1 407522.2 526208.2 688216.4 473702.8 0 0 978311.1 631154.5 249148.2 440003 2428473.2 545451.5 505985.1 0 968033.6 2260165.8 0 375279.3 437761.9 1206344.5 0 0 347488.6 0 580486.9 390035.8 459632.8 0 517535.6 424.1973_50 C10612 Pleurostyline M+Na-2H Unique NA 424.1973 50 4 424.2241_230.1 0 1040096 990406.4 1061085.7 1210991.9 2079804.3 570650.9 1554089.5 1173302 2185832.4 1924344.6 1120797.9 1802743.2 896724.7 2254809.4 1238288.4 1560398.3 1229205.8 996463.6 2780032.9 1640021.1 3064545.2 562833.8 1468475.3 1279724.5 1294214.6 1731490.5 880425.3 2951076.2 2785983.9 1956588.4 2006316.4 1280705.8 1394495.3 1677470.7 850074.1 2348078.9 744285.6 1191068.8 2825462.1 0 1488866.7 4612434.6 2824938.4 4329036.7 2637287.1 2011170.6 1874548.1 2807478.1 1385873.2 1522535 1050414.1 1978012.2 1666650.1 2594141.3 1258288.5 1023037 2072053.8 1980303 1479014.5 1081450.8 820623.9 1630508.8 1977005.3 798209.9 2673567.8 1588145.2 856597.7 2090602.6 2009413.8 464407.8 1845778.7 1118453.5 4081476.8 2786680.3 2535091.2 478381.4 2016986.7 1408751.7 3443550.6 888886.2 3137095.2 1896899.6 1968267.9 750192.8 2227637.3 1385300.1 1179849 2563480.4 1855261.9 586671.5 651951.3 926236.6 1985890.3 2931454.5 1235060.2 4026488.1 2165903.7 2567869 1961151.7 1069303.6 1809600.4 1847809.9 1293327.4 1515980.1 656297.4 2171408 1850222.2 1256866.5 1770473.7 2789687.7 995012.2 3338229.4 1607897.1 4233781.5 1198911.8 3426680.8 1832016.2 2316118.8 1854944 271305.7 3806991.1 1380131.1 2006448.4 2962356.8 3651802.5 2191721.9 1114696.9 1668074.4 1061258.7 834517.1 2521974.2 2824581.8 1608998.3 685546.9 1081661.5 2361898.5 0 1081256.8 1556345.4 1942323.1 2303100.1 331596.6 680985.6 1770884.2 2352183.3 1295270.8 1304327.4 1971923.7 1208144.4 1196954.3 1648428.8 1955793.6 1167772.2 3191384.4 1857453.3 721388.6 1423582.5 1052709.6 2128445.6 1023978.2 776903.6 336035.5 3296384.3 3374220.4 3024780.1 3331170.1 2790781.7 1435733.7 726431.3 1329018.1 2823224.1 707545.7 1464334.8 1689238.2 597230.6 2861225.6 829997.3 3502043.3 2413238.8 1968473.5 1293890.7 2083957 1818742.7 3318922.6 2364135.8 1000756.2 2219458.3 1288438.5 2216898.1 0 1951389.9 2403024.4 2157319 1621988.1 2032694.4 1619836.6 1727044.1 1389716.2 1538917.8 1707176.9 1749273.7 2185499.5 1852808.5 1903480.4 3455128.2 2030520.4 1632887 1288607.9 1120025.8 891634.3 1166307.4 6085953.9 950062.6 1244737.6 1487293.7 1955903.6 913205.2 3090163.6 2536356.7 2276831.3 1966213 1552676.3 1534085.6 1975350.4 1652550.2 1818135.3 1060779.9 2443229.2 1285407.4 1008106.4 1626337.1 3801949.2 2530507.5 0 2145026.9 2607580.5 1657737 1349982.3 1025806.3 731468.4 1477771.8 1351318.7 1474743.2 1380754.7 1392366.6 952847.3 424.2241_230.1 C16986 Licoricidin M_[-0] Unique InChIKey=GBRZTUJCDFSIHM-UHFFFAOYNA-N 424.2241 230.1 2 424.2466_187.4 686456.6 567526.4 589505.8 647101.8 210356.2 400682.9 351476.5 974896 191784 385948.7 1562015.4 299328.4 283694.5 389623.3 537910.3 382773.4 301759.2 267392.4 1670324.7 273758.8 103755.4 223923.4 259713.1 428022.7 716597.1 1340000 622005.9 1448959.5 214110.5 1222531.6 321418.7 1018176.1 112104.9 61039.9 961944.3 358586.1 225553.9 670137 415656.8 467320.1 165988.8 342903.1 390726.8 211452.9 455769.7 484316.3 454983.4 380913 439469.7 372191.1 581949.3 467506.4 473201.1 404259.9 1024600.9 1792089.2 291923.3 306503.7 270001.6 436804.6 897041.9 870874.8 1590046.1 925373.6 973756.9 299423.6 445274.7 269470 259235 207390.6 840470.8 260730.1 193873.2 0 516709.4 462508.3 221974.5 206400 357175.4 200006.4 522318.5 205095.7 474646.3 409697.1 372308.6 440368.2 364848.8 491799.1 614793.3 225390.8 1838261.8 445397.1 1387529.6 0 510991.6 382455 350196.3 496586.2 390719 380390 0 815939.3 632294.4 106330.7 0 158204.1 797535.1 0 300375.2 327185.6 109225.6 649923.8 126462.8 202799 0 119467.5 59851.2 111820.5 216009.7 277357.2 1093026 0 325858.9 509031.7 0 588659.4 360899.3 192186.8 0 0 759488.1 0 904026.1 1352697.8 915559.7 517293.5 1303390.2 0 204505.1 685625.8 171426.6 638978.8 1083963.7 608348.3 305112 657902.3 805359.8 707158.3 305338.1 567322.2 879834.4 658215.6 19459.3 0 266835.8 232468.3 889327 919681.7 310927.5 719055.9 0 335944.4 207506.1 0 451719.5 205998.7 0 1166146.2 823535.5 659568.6 0 10731 0 650020.4 468329.5 0 0 1004315.1 59063.5 359739.7 907502.3 45172.5 323371.1 0 598004 922021.6 948712.3 0 7872.8 0 642306.5 736958 378843.8 0 736231.9 272912.5 1210472 728938.2 444612.9 837313.6 540817.3 524200.2 474312 645210.4 93745.8 479912.6 172806.2 449657 129334.1 0 758438.1 1209707.2 0 683468.1 446262.1 45866.1 55152.3 0 614961.4 272831.9 202939.8 0 689755.2 747439 477825.2 601792 422773.3 447323.2 518580 49756.3 0 52685.1 1129031.3 624618.8 0 82347.3 332908.4 701942.2 0 0 1769302.6 867337.1 0 490226.7 561269.3 742820 752909.5 424.2466_187.4 C11794 Diprenorphine M-H Unique NA 424.2466 187.4 3 424.2783_98 0 75946.3 68759.4 56458.7 68051.3 249730 152349.2 143974.9 134469.8 129839 274632.8 59366.9 65057 125310.4 57891.4 52258.2 109978.1 89857.1 53738.5 169394.3 158584.5 178882.7 135184.8 142775.5 386206.2 58556.6 59175.7 47890.3 144958.2 0 138943.4 218156.8 40148.9 143464.9 51328.8 106478 133936.2 371727.9 69959.8 54100.8 63735.8 56551.4 72424.5 128491.1 124243.4 264429.2 53159.1 117883.7 51126.1 58523.2 74875.6 37337 57877.7 56922.8 55073.7 0 46867.3 63643.7 33782.9 91816 141976.8 235037.1 270054.1 47992.5 258404.2 312309.9 119344.9 156453.4 30993.9 52857.8 206184.1 143383 103866.7 0 55805.7 50853.1 154858.4 258765.3 166402.1 161472.1 49306.8 86816.3 89501.8 51254.6 0 161781.4 58470.3 121429.9 303622.3 27561.9 92332.8 110873 96681.3 0 83040.8 203688.8 214447.2 107631.5 55275.9 59570.8 73380.1 58586.5 56474 61776.4 179242.3 156564 68062.6 120400.2 137998.5 172383.1 44475 68475.4 23715.1 94559.2 0 87441.2 111117.3 128459.4 75211.5 335231.5 235906.4 193998.2 0 52886.1 0 136789.3 184752.6 0 51510 116972.2 41852.2 71777.3 273488.6 58820.3 39586.7 39582.3 145152.1 0 306311.5 88168.7 160633.6 21207.4 258647.8 133959.2 115429.8 186823.7 58575.1 64956 87039 75538.8 68891.5 65977.6 250781.7 106824.6 368285 55590.8 124028.6 114407.9 113905 63361.9 137739 127280.2 100031.7 217321 55987.1 148135.5 61988.6 73964.1 42055.5 120873.9 191993.9 65423.1 136245.9 67447.7 113350.7 52976.1 0 281834.7 0 112224.9 56116.2 140620.4 107631.7 0 99852.8 0 117544.8 99984.1 5129.1 0 124176.4 117048.7 374825.8 156440.6 74092.2 71371.2 76653.8 83051.1 60597.5 57796.4 49222.3 34785.7 0 0 80053.1 0 187935.4 93864.8 40873.9 0 50459.1 144560.8 200663.1 225498 171952.4 0 81260 129310.4 0 122723.9 131832 94213.1 38151.4 14783.2 0 276081.2 0 176257.9 0 107929.8 0 38895.1 69115.3 0 0 0 163815.9 267676 182014.3 0 165490.4 282490.9 0 24543.1 155016.5 68794.4 97753.4 424.2783_98 C20525 3-Geranylgeranylindole;3-(Geranylgeranyl)indole M+Cl Unique NA 424.2783 98 4 424.2798_228.7 0 553567.2 1473727 1580545.8 175628 790101.6 325981.2 1470632.8 584007.3 539175.3 24900.1 312374.3 314204.2 1320332.4 387657.1 201617.3 1479923.7 711217.2 941872 1913228.2 0 340957.3 455773.7 1061370.9 1424482 2139567 1881520.7 1139478 0 2661527.7 9530.6 2123424.6 1762748.2 618195.1 3541018 711256.1 607097.8 780034.3 110390.9 1204497 941007.2 791253.1 2669452.4 1701412.9 312880.7 1183453 2182720.6 0 2046891.3 1769372.9 0 0 1964033.1 1818448.4 3487310.7 744183.5 0 0 4835.7 79891.6 693169.6 1104226.6 1594669.1 473810.4 346801.9 3043938.8 482617.2 399418.7 842041.7 0 1155093.8 626240 17194.3 0 1986825.9 1784350.8 209638.7 1193610.1 1339724.8 2333950.7 404777.9 1730532.7 830958.7 500407.5 0 165467.3 206574.7 1178758.2 610793.5 770584.6 693324.4 740934.5 805560.1 0 580864.9 2415876.4 1521634.5 1633747 1902781.1 18514.5 0 1218619.8 1235623.1 627853.4 3264116.3 1279641.7 339514.2 1098817.2 685589.4 1006909.2 469059.4 0 494417.7 291738.4 0 503969.3 2742206.2 1016912.2 1212543.9 439813.3 798007.5 1322737.9 0 1226333.7 0 4811989.3 1222686.9 0 0 819465 932202.3 0 621612 579368.9 680326.8 488609.8 362575.9 0 659324.8 557866.4 521675.6 1343423.1 776225.6 456508.5 460815.1 3260804 1156414.8 1079330.6 0 487178.1 1273694.1 1953677.3 1385453.4 540291.8 863445.6 510103.8 395598.4 199526.3 0 393762 1504164.8 938148.9 584729.5 651001.7 664100 1705329 0 840297.6 3691634.3 0 837628.7 527853.3 204338.4 1588844.1 1675317.1 888996.4 0 741023.6 1037728.1 215323.8 510114.8 388832.9 898446.1 0 1070823.3 0 663989.8 4122821.7 1226595.6 465194.3 312190.1 504355 2304492.7 797777.6 643342.8 451069.3 2019150.8 2234890.3 347529.2 330592.8 1141531.6 1589243 0 0 433086.9 0 846744 399570.7 353873.7 0 411109.9 691299.2 0 117187.2 569157.8 0 457577 213820.2 1935730.5 373217.7 0 0 1040824.7 1001954.1 0 1262793.3 0 1369706.3 0 3858049.4 0 3819392.7 321494.5 1069727 0 0 301094.4 1405371.3 0 0 841119 1088702.1 0 979580 956814.3 0 1871049.6 424.2798_228.7 C17651 alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid M_[-0] Unique NA 424.2798 228.7 2 424.7091_35.9 1067303.5 0 0 0 710341.6 1085699.2 1063329.4 877576.3 1022502 0 1062201.2 870935.4 809745.3 1147155.4 1078068.5 685486.5 855327.2 859931.5 1199032.9 1035222.2 862359.4 1267192.9 825496.1 877612.8 1000400 0 0 1051495 1434179.7 1319539.7 1432374.1 830399.2 906326.1 830574.2 1140078.7 809942.1 2135666.5 993114.4 1410420 915245.3 921188.6 1115460.9 922899.9 922900.7 1514581.7 1060690.8 940337.8 3152429.3 0 0 0 0 0 0 973013.7 893127.8 802760.8 1157524.6 192856.8 1140735.4 1346656.1 1510574.4 1645596.3 1731453.6 1565598.9 1285963.6 1246900.2 1072215.6 1043534 1156165.9 1142359.7 1200288.7 2138303.2 334911.1 0 0 999841.5 1121323.2 1281792.8 679339.8 1816310.8 837695 1546736 1127579 1039827.6 536579.3 963205.6 666111 844402 1138453.5 1034399.4 1294976.8 1045158.2 492319.7 776040.9 1135163 1183170.5 0 0 0 0 0 0 838023.5 1246118 2152056.8 813416.3 927911.2 989047.5 1150684.7 1042225.6 514425.2 1565635.3 1258408.5 1412599.3 1355678 1088304.3 1096834.1 1179043.6 728182.6 889175.4 1318506 727453.7 0 1642164.7 725878.4 1824079.8 825523.9 1386256.6 936289.5 1116897 1100044.1 1166758.7 1865981.7 734533.9 1129172.4 517842.3 742484.4 1025875 841972.9 1383854.9 478505.1 1408867.1 460386.9 991436.3 958071.7 0 0 0 0 0 0 925785 1386990.8 1287055.4 704076.2 676120 721271.3 1072586.9 900826.2 1024180.5 2614550.2 876643.8 797692.4 1891921.6 1580693.7 663208.9 1043628.2 800489.8 789043.3 561519.5 739066 1073981.1 0 0 1305752.5 808887.2 1085428.3 1615777.9 621769.2 1321412.7 1136614.6 1758168.5 776818.6 963237.6 1536618.5 1397757.6 0 993743.2 817588.7 808319.8 958190.1 1336006 1415671.9 764839.2 1317748.1 0 0 0 0 0 0 944816.5 895716.1 713434.8 1015386.5 2512099.4 724831.3 859482.2 1483893 1496830.4 1144521.5 1266288.2 1030361.5 911917.1 759616.7 1724199.1 687653.8 963597.6 1066460.2 872853.4 2110339.3 0 0 836213.6 1265116.9 0 995791.2 655242.4 962354.3 0 1522562.3 1439474.5 851526.5 830286.6 641334.3 1020088.1 1177850 1800887.5 1011673.9 753928.9 739689 1126599.9 0 0 0 886865.7 424.7091_35.9 - - - - - 424.7091 35.9 4 424.7442_23.4 0 1720493.8 3251235.7 2378643 1685969.3 2299409.5 3498621.9 0 3116107.5 0 6920143.5 4028201.6 1385762.2 1020614.1 4325491.3 1390176.8 825628.7 734245.2 1375821.1 896082 3736645.1 741016 0 2139413.3 2749441.1 2145583.8 2390108.6 2182462.2 3970031.4 0 5494182.5 1955561.6 1948673.9 2972536.9 1798973.2 2419262.1 2412503.8 2941920.7 2706290 3040156.6 0 2672673.8 1947606.1 0 0 1345936.4 2503178.1 0 1602794.1 3747867.5 2106675.1 0 2751707.3 2871591.9 2399683.7 2862097.3 5771759.8 3243886 0 0 984255 0 1735705.8 2713945.8 3477302.8 805671 6543417.9 3289163.8 1510216.4 1367516.2 1123527.2 1635910.2 0 3138012.9 2646068.4 2162748.3 4287523.4 0 2241734.2 1984615.7 1919342.7 0 1276747.4 1657742.9 4884709.3 4029385.2 1188681.4 0 2798418.6 1087126.1 1322982.4 0 2175534.7 3372877.8 0 2787261.8 1126710.2 2487841.8 2425234.4 2028680.5 1601280.1 2370829.5 2702329.8 1874786.6 3472512.7 0 0 3306461.6 0 2308631.6 2896492.1 0 0 1476133.8 2681606.3 0 1144650.8 0 0 545180.2 0 1712689.6 2029811.4 2962938.1 0 1374580.4 1262764 0 1166398.5 1154514 3269898.4 3466760.4 2698634.2 1600532.9 1772072.6 1393989.5 0 0 2917770.6 3480978.4 5988843.1 0 2124812.3 2917507 2972130.6 6923159.8 3060048.6 2806886.3 2540945.6 1281972.3 2117493.6 2052762.2 2208365.9 2884847.1 2168696.7 950116.2 4396140.3 4114008.3 3198292.1 2287586.4 2616026.7 1795207.6 1192853.4 2071554.3 1468787 5625137.6 2165184.1 2214307.8 1722182.2 4796683.9 5217242.8 780472.4 3036736.5 2826165.1 3076327.3 1153014.4 4104265.3 3760169.8 2644458.4 3320777.5 1058438.4 4104543.8 0 0 0 1671004.3 0 1546608.5 0 1435930.3 0 0 0 1521751.9 704552.5 1787855.7 3198704.1 3614953 1374673.7 3263190.9 2568116.3 2471191.4 2974930.4 0 2354245.4 1194105.2 3883108.8 0 1757472.2 0 0 6572855.7 1144628.4 0 0 0 0 0 3892511.8 0 0 2100124.4 2793829.3 2150249.8 0 0 0 0 3345934.1 0 0 1288612.4 2011218.1 0 0 926616.5 0 0 1175668.5 4101916.8 0 1743296.9 1016864.1 2923412.4 2241705.6 3600198.4 1819111.9 424.7442_23.4 C10796;C18958 alpha-Chaconine;Bromocyclen;Bromociclen M-2H;M+Cl Multiple TYNQWWGVEGFKRU-UHFFFAOYNA-N;NA 424.7442 23.4 4;4 424.8335_23.8 42773524.4 6396007.7 25608716.7 22644493.5 48884082.6 43443768.2 48441895.2 43901020 46664385.9 41059494 50363242 51693699.7 50076218.8 48923971.7 50628881.7 49789173.1 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941739.6 800495.3 769866.4 745412.9 828659.3 738713.4 860096.9 1413799 1384192.6 1427704.8 3984685.4 2262513.6 2324071.1 1569171.2 1142279.5 752498.7 949324.8 966626 693115.9 1051884.8 1067144 1190420.4 1446047.1 1899990.3 2705176.1 1730667.2 1635502.4 1340042.6 1440446 1455096.2 1653856.8 1436517.3 1229525.1 2038067.1 1828556.4 1044344.2 2051196.7 2021871.2 1502385.8 1514056.2 1456696.9 2056240 1723921.5 1215188.9 1621757.1 1727591 1630804 1882175.3 1925276.6 3099242.9 1837642.1 1556267.2 1912817.2 1275003 1945942.9 1291530.4 2404720.8 2064665.2 1117828.3 4065952.1 2226723.3 2451363.1 2399411.1 2246397.2 1720365.9 1737995.4 1518906.8 779946 1797046 1994444.7 1376948.4 1492259.3 1558120.1 1120731.3 1509831.2 1969720.6 2022721.4 1343698.5 1137561.3 1137899.6 1002143.2 1010963.9 1300251.6 1396420.6 1159062 1811772.9 1350923 2330649.3 1163218.9 1368026.6 1075895.2 1700476.6 1557267.8 1172720.7 2227792.8 1685319.8 1398013.7 1350156.1 1673896.6 2776279.6 2768300.1 1675199.1 1908435.8 1984696.9 1193822.5 1179491.6 1220041.1 1229629.5 2541012.4 1311197.8 1514424.4 1714291.5 1705223.7 2130801.6 2044483.2 1940563.3 2896045.3 2051726.2 1620347.6 1662303.2 1306221.4 821267.4 1113095.5 1163311.7 1890208.1 2475409.6 1831366.9 1982492.7 2891923 1888654.9 1156379.7 1391862.7 1571177.1 1614598.7 1361944.7 1269583.4 1314331.1 1346711.4 1048441.4 1315115.5 1474882.3 3101300.2 1864116.9 1370108.3 702664.9 1587000.4 1279853.4 1078546 835125.7 1253704.3 1271453 1110180.7 1162298.2 2653510.1 1912713 3316564 1845606.3 1726642.2 3998697.5 3076110.2 3232738.7 1975038.5 1964426.4 1876180.5 1952367.7 2113128.3 0 1083775.9 0 1337989.1 1157095.3 1268345 1359122 1113865.8 1315321.3 1157823.7 1390134.5 1171191.4 1180909.8 1104443.7 1280824.1 1838100 0 1240473.4 1395621.2 1635433 1533818.8 1493894.4 1271691.8 1264842 0 1087434.7 0 1212053.9 1317725.8 1440423.1 1811715.6 1349743 1759974.7 1404848.9 2002012.2 1687567.5 0 1487658.1 0 2212087.5 424.969_59.9 C16616 6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate M-H2O-H Unique InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 424.969 59.9 4 425.0169_48.1 0 1152063 1968347.1 2382285.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2415240.1 2540360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833393.9 2125229.2 1870191.3 2186401.7 2828851.4 2139458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2745516.6 3196887.6 364121.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2446366.3 2140442.1 1696731.2 1850976.7 2347380.2 2762208.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2312664.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1572565.6 2607594 1451610.1 2034020.7 2420538.6 1137126.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3541660.9 1312909 0 0 0 0 0 0 910005.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926361.7 1951432 2058289.6 2359795.3 2589195.6 2563530.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2412431.7 1720001.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1691992.9 1808314.2 906497.2 0 425.0169_48.1 - - - - - 425.0169 48.1 4 425.0525_187.8 2941068.9 2624180.3 2867148.7 2796038.9 3099712.8 3143212.6 3201978 2912868.3 2972647.6 2913867.8 3059751.8 3052672.3 3275533.2 3061051.2 3275478.8 2847909.7 3246101.4 3041602.9 2654747.6 3166653.2 3127416.7 3116294.1 3171186.1 3332835.9 3029927.1 2757707.5 2798359.5 3057789.9 3236744.4 2985525 3141740.8 3067654.5 2884157.7 3022280.2 2823693.8 3040304.9 2950628.7 3097859 3553996.5 4236728.3 4589588.9 4422637.5 4366842.2 4062045.1 4025819.3 4222667.9 4120509.4 4019249.8 3576134.1 3537067.3 3040036.9 1976509.5 2559496.3 2475185 3310423.9 3232943.2 3073482.9 3321278.4 4189126.1 3588838.3 3215389.7 3532255.3 3234770.8 3157524.2 3483655.1 3873990 3338600 3517611.4 3968499.3 3739673.5 3483663.4 3502313.9 3578011.9 4034350.8 2647501.6 2658553.4 3338611.4 3982496.3 3485591 4111587.2 3128178.5 4005575.3 3751049.2 3506046.4 3221825.2 3355417.2 3265793.7 3577507.1 3695719.2 3705304.4 3422690.4 3209449.8 3106217 3639111.1 3662181 3228348.6 3251145.9 2515852.8 2326227.2 2159274.2 2417592.6 2534241.8 2488880.6 3346616.4 3488173 3715110.1 3741994 3625136.1 3682284.9 3319090.7 3563425.7 3107889.5 3474696 3470826.1 3152868.1 3464931.8 3464961 3400348.7 3685705.2 3669272.7 3699692.7 3634185.1 3654884.8 2899349.4 3580806.2 3730460.8 3384977.7 3544953.2 3711878.5 3628094.8 3852007.8 3544561.4 3709297.6 3246883.3 3934222 3562815.3 3781639.2 2494204.4 3674543.5 4244266.4 2438223.4 3577607.7 3584126 3491959.4 2509600.2 2939442.3 2770665.1 2685134.3 2364963.4 2051683.2 2669373.4 1738343.2 3141743.6 3292446.4 3274885.9 3407187.3 3782445 3506198.7 3697604 3639149.7 3508336.2 3226700.1 3633701.5 3632660.2 3463034.5 3818011.8 3579198.9 3592059.9 3252156 3095305.6 3727893.7 3683846.3 3883207.7 3124540.8 2631739.9 3163288.9 3316115.8 3731251.6 3608299 3556303.7 3653447.1 3620681.9 3569592 3691984.3 3513425.4 3694352.6 3697652.4 3583422 3532571.9 3593351.7 3507815.7 2421356.7 3385554.8 3560575.3 3696280.3 3585546.1 2933795.7 2383697 1815621.5 2037738.5 2335931 2285857.1 3143534.7 3341329 2695303.1 3418552.1 3307784.1 3617989.7 3471226 3472112.6 3531898.1 3909189.9 3411908 3679633.2 3803433.9 3637813 3562606.1 3672643.3 3557421.8 3591191 3459070.2 3993314.2 2848553.2 2763349.4 3585850.5 3397109.4 3218811.4 3552834.2 3520746.6 3758656.2 3674949.1 3936404.3 3542484.2 3423537.7 2299885.7 3497343.1 4333188.2 4161968.7 3550530.7 3501988.8 3812883.3 3438048.5 3385203 2669650.4 2660967.2 2401133.4 3557725.1 425.0525_187.8 - - - - - 425.0525 187.8 4 425.0806_59.8 0 0 0 0 0 274697.1 631603.4 0 343030.9 605033.9 0 0 0 0 498631.8 0 0 0 0 0 42246.5 800061.4 712394.6 0 360354.5 0 0 1021082.6 2939111.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388855.2 743262.6 0 0 0 0 410117.3 382843.7 281594 325535.9 0 0 335794.7 959568.8 253658.8 144803.3 0 0 931525.9 0 112789.5 601752.2 333608.7 1713387.6 805810.5 787273.5 0 3402400.9 526238.8 20917.5 199520.9 201454.4 0 1391045.3 254076.7 178707.3 0 1001459.9 752398.4 54564.3 0 236861.2 0 75915.5 0 4023504.4 0 0 3383431.2 0 0 0 639571 0 0 621614.8 1405558.7 1213674 286662 972514.2 0 0 0 0 161403.9 0 427067.3 332699.1 383563.5 546596.6 0 1285322.2 0 0 0 0 0 0 0 0 0 628295.3 0 0 0 0 0 0 0 0 0 0 253359 0 555421.3 0 0 667710.1 0 308503.5 0 236944.1 239085.3 362215.1 958546.9 0 0 0 0 0 522385.9 0 0 0 0 0 0 0 0 0 0 0 431040.6 0 0 0 0 0 0 0 0 0 0 480336.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639925.9 306371.9 0 0 0 0 164524 0 29704 0 209874.2 2896872.3 0 0 305310 41521.1 1775048.7 0 0 0 0 0 0 0 0 0 0 0 0 1163383 0 0 0 2237918.2 0 0 0 11689.9 0 0 2513160.8 0 0 0 0 0 0 0 0 425.0806_59.8 C05526 S-Glutathionyl-L-cysteine M-H Unique NA 425.0806 59.8 3 425.1032_86 0 119016 105713.6 94816.9 239600.5 123443.1 126587.9 89896.2 0 165871.2 0 0 0 254872.6 132538.6 104140.7 137649.3 261238.2 0 117181.8 99388.2 123892.7 159644.8 119083.6 141035.8 94417.5 114285.5 108054.5 282347 122093.6 115871.9 131951.2 115174.7 118508 108142.9 127137.5 0 74605.5 0 0 138252.9 0 0 0 205488.1 163281.5 0 43702.2 121792.7 102602.6 59559.3 63364.4 53500.7 64552 91211.8 114921.5 135437.2 0 169709.8 125571.4 0 90960.1 104662 0 36123.8 119809.7 106481.7 274149.5 138070.4 115384.5 132827.4 140846.9 259107.2 142270.7 176206.8 116323.9 165213.9 84306.2 0 54202.7 0 184920.8 156894.7 135555.5 0 110105.2 133850.5 229588.9 0 169532.5 0 0 0 129850.6 136809.2 130286.5 154926.8 113023.9 164823.4 153269.5 133387.8 140096.3 152972.4 116691.8 150698.6 124932.9 0 107568 146788.6 118567.8 114782.6 0 86508.2 180501.5 0 157104 0 153915.4 150625.2 0 157761.1 410326.2 178573.6 131041.8 141415 94068.5 137689.8 116593.7 148968.6 161963.4 122237.1 0 0 0 106035.1 0 107396 94829.4 0 91036.2 107481 103275 0 78276.4 70898.1 98961.7 0 0 87087.9 83715.1 0 0 97261.1 0 0 99708.7 83795.6 0 93328.7 0 94945.5 161290.2 106598.4 113314.2 157747.9 0 91786.2 62304.8 85325.8 86855.6 111496.5 169477.1 142238.7 0 0 158155.6 302266.7 131627.6 284812.1 0 134054.6 134620.2 0 118530.5 156020.7 125523.6 106792.4 167914 121207.2 146428.7 126078.7 116820.1 129109.3 219076.5 0 0 0 79438.8 110436.8 118485 0 0 0 132422.4 0 0 148496.2 96708.2 132478 49659.4 146384.2 132889.4 0 145540.6 111455.5 0 0 147440.2 0 0 178462.7 0 0 67447.1 0 0 98343.4 135950.6 148799.4 0 81040.9 273646 139399.9 0 98964.8 0 0 0 0 123215.3 100923.5 141901 179280.3 0 83870.4 183106.2 114498.5 425.1032_86 C01800;C09779;C09798;C14506;C18950 Deazaflavin;5-Deazaflavin;Gardenoside;Scandoside methyl ester;Chlorpropham;Chloropropham;N-3-Chlorophenylisopropylcarbamate;Carbanolate 2M-H;M+Na-2H;M+Na-2H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 425.1032 86 4;4;4;4;4 425.1172_40.7 10101510.9 1270297.8 1761589.1 1968908.7 21943492.3 16364894.6 19644995.6 15811072.7 35116028.2 23534253.5 42319569.9 39840565.5 20636392 33858519.3 29674129 32481155.9 27462379.6 30015006.5 33432172.2 18674509.5 20313389.4 27433243.2 18683564.6 43262325.4 9326100.7 1286736 1653021.8 24588786.9 22015413.7 41098738.7 29982618.4 16418916.6 24798584.1 19428213.3 40435471.5 20669172 44428952.2 9193595.8 51672161.7 30590040.4 34761011.8 43560693.3 27491105.5 18328312.2 25196367.1 18419261.3 27220995.1 43569400.9 3083097.7 3104852.4 1061006.8 2578278.9 0 2976561.1 40140572.4 15584862.9 34682211.9 32881405 24394917.5 22024952.1 31686976.6 31192777.1 11898855.1 41637828.8 32568730.4 23006199.9 30438277.2 20194866.8 20993894.5 9959671.8 31173550.5 25430721.7 37062538.4 12886564.8 3424297.8 3320063 22962139.2 34285834.8 22119439.3 15540007.1 49103641.5 14070573.5 14170662.9 17111825.6 30591506 32559013.9 30659609.6 17371302.8 24172479.9 11803801.4 35627245.1 61156207.4 28937292 15193798.5 17486617.7 23292568 16094342.5 3500657.8 3285537.1 2911329.5 1709215.9 2119158.1 2233810.9 21859483.8 30352190.5 33543717.1 17683566.8 13599499.3 17261595.9 22683581.6 11607480.1 38269886.8 12424246.9 20497088.9 44059563.8 12573716.6 36946052.4 30988190.2 17355035.1 20958500.5 18416504.5 31758089.6 35911022.9 2423206.2 17175497.8 15714919.1 23986358.3 29573949.3 49461413.2 25976942.3 32969008.4 45327146.5 32960436.1 50472348.1 30537381.7 41530266 20448440.3 0 17555026.8 20511123.8 38438112.2 14608697 15403439.6 30250368.6 40315125.1 12515612.7 3402757.9 3581476.5 2109370.8 0 181169.9 7105820.1 22116036.2 23927933.9 26993423.4 31743293.6 27393836.8 38942389.7 32832355.9 14011473.3 36906389.3 36518624.3 10391675 20353561.8 50535103.8 32948000.7 17292164 39725511 26178082 23389963.5 13099913.8 28871077.5 36856054.1 0 3757318 43783692.5 6356697.4 12450582.8 16043002.3 26428709.7 22316674.6 23848622 39367560.3 37901032.9 29173805.8 36700055.5 24046612.2 31571902 12597865 24980364.9 31110188.1 29540780.5 27519370.2 33308379.3 18816422 27373171.7 3376146.4 4106203.7 0 2604548.3 2925304.7 2976564.7 12916979.2 42554079.7 37952076.3 14832171.8 23022027.2 17738806.6 21723487.7 19987985.5 28366658.2 29344869.7 17468172 24330071 6938032.1 23907703.1 26828858.3 32387190.8 14727851 40521528.8 44738215.5 22967725.5 2524099.4 2093769.3 34026732.1 36078812.2 46386843.2 8052881.7 18810832.7 30068203.1 34787706.4 32315179.7 20887313.3 19119097.8 0 29568410.3 23215910.5 43552732.7 29141093.2 22531502.2 18849083.1 37994694.3 49463401.2 4775119.5 5269936.9 4533487.8 16245014.5 425.1172_40.7 C15503 NN-Dihydroxy-L-tyrosine 2M-H Unique NA 425.1172 40.7 4 425.1988_60.3 1024453.7 1331432 484811.6 630563.1 504148.2 891633.6 2512684.9 1069854.8 4072328.4 293820.3 974324.6 684705.1 92347.9 395230 738593.9 1818605.8 2299488.2 1007786.4 3031940.2 571707.5 283090.1 637640.3 2202830.3 2762519.4 683129.7 626375.6 473878.3 1543402.8 582119.6 1389156 2795919.1 1129803.8 1485636.1 199325 1455728.6 1209873.2 2694617.1 763872.1 1863185.4 719401.2 3216654.8 807037.2 386340.7 677777.8 427722.9 1333353.8 2104731.7 1496649.2 975161.2 375653.1 768880.1 1175761.6 630610.6 707191.4 653373.1 931100.8 626661.3 666968.2 712309.3 3546540.8 3572004.6 1177555.9 805564.9 755917.7 4126517 1593942.2 705566 1142442.2 715903.7 653552.9 1147686.2 746001.2 1015156.1 635047.1 762306.3 1145696.4 666955.7 1230281.6 1212658.6 0 761374.8 406379.2 1244544.6 3326914.6 804771.5 601169.3 683666.2 982335.1 3954994.7 639138.5 1059735.1 727727.5 752683.5 773343.8 3355026.7 1241916.6 0 881250.7 775331.5 1069985.7 1106152.3 735549.2 514853.4 1175567.6 302350.1 538803.2 838905.4 826438 969513.6 728084.5 4462427 961007.6 4853451.1 2944523.6 552331.9 812083.9 2034408.7 1390998.5 1300461.2 1659601.1 1122749.3 1562629 945011.8 0 1195421.1 297231.4 4183586.7 757403.8 533438.7 688010 1085276.6 934125.7 683352.4 1248301.7 843315.2 1237526.6 890890.6 0 1575104.2 807628 1117711.2 839823.9 1123639.9 620274.3 1654136.7 486419.8 1093082.2 1177289.3 892200.1 1100352.9 1208093.8 836156.5 654230.3 1447031.3 1230602.9 439342 901081.1 1792726.3 1444422.5 457605.1 1015762.1 1159915.7 463091.7 2141349.4 2649210.1 1362831.6 475236.4 1563145.7 1044369 1159124.6 1472867.7 526313.9 891997.5 766653.4 383040.5 680486.7 546671.1 368326.6 1618923 407137.7 512248.6 762738.4 1614031.6 513349.4 4421514 588617.5 3451193 587731.4 1397923.5 504896.7 1252875.2 429789.8 1102564.8 4691228.4 2555075.2 204700.3 1637164.9 1328374.9 1427802.9 1067892.6 588633.2 724979.8 1283635.8 1140755.5 847367.3 974429.9 1963831.7 1150401.5 797850.5 0 874569.7 774044.6 1694546.9 752281.6 1953079.8 729313.7 0 994969 576541.8 815389.8 786598.7 1772422.9 894059.4 1031888.5 940052.2 4712334.4 1111501.4 2006690.1 1112749.3 651504.5 779738.9 615291.6 802852.7 992432.8 0 700264.4 1460107.6 5912492.1 1608943.9 1037550.5 744310.1 866868 1078587.8 777727 612419.1 1219417.1 1126248.5 425.1988_60.3 C07429;C14457;C17450;C17451;C19100;C19255 Phenazopyridine;3-(Phenylazo)-26-pyridinediamine;Simetryn;24-Di(ethylamino)-6-methylthio-135-triazine;Rehmaionoside A;Rehmaionoside B;Desmetryn;MeIQx;8-Methyl-IQX;2-Amino-38-dimethylimidazo45-fquinoxaline 2M-H;2M-H;M+Cl;M+Cl;2M-H;2M-H Multiple InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N;NA;NA;NA;NA;InChIKey=DVCCCQNKIYNAKB-UHFFFAOYSA-N 425.1988 60.3 4;4;4;4;4;4 425.2189_229.9 0 0 0 0 383392.2 294256.3 0 0 211805.7 418506.6 162456.2 0 0 0 0 283469.9 518277 0 0 0 0 0 0 167942.6 0 314958.8 133248 0 343182.9 150807.3 323142.8 1088604.2 104548.8 0 0 0 283496.9 0 0 537680.4 768391.3 0 846703.2 0 0 218521.3 414063.4 0 0 0 0 0 0 0 841405.4 120199.1 0 0 498080.8 0 0 0 0 0 0 0 154184.8 0 0 0 0 0 135163.4 0 393254.4 686819.4 209955.9 0 0 0 0 533836.4 232097.1 345435.8 0 326795.8 0 0 349423.7 0 0 0 0 376236.3 0 0 0 0 0 0 267559.7 261765.8 0 0 0 0 0 0 299077.9 0 393139.6 0 0 1411849.6 498892.1 0 266626 0 0 0 0 395626.3 0 0 0 0 336096.8 0 287092.5 0 0 0 504624.1 0 0 145883 286584.5 0 0 402347.5 288957.1 0 0 0 0 0 0 0 0 0 0 0 266207.3 0 0 336657.9 0 0 0 0 274712.2 0 0 359663.1 0 0 0 0 981567.9 0 0 0 154727.3 0 0 0 0 0 190485.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637105.4 0 0 0 0 0 0 299633 0 0 0 274014.3 0 0 0 0 0 733441.8 0 0 248227.9 0 0 0 0 0 0 0 0 0 0 0 0 181173 0 0 0 1008045.5 0 0 0 218334.1 0 0 0 0 0 0 0 0 0 0 425.2189_229.9 - - - - - 425.2189 229.9 4 425.2304_158 158864.4 0 119615.3 39348.7 0 49907 185160.7 174506.8 116999.2 111764 0 128464.7 0 224767.3 134491.8 318500 0 119663.7 221212.7 0 157582.5 156461.9 145397.8 21245.1 118523.5 116933 0 217954.3 0 42654 0 0 245155.9 0 519609.3 312577.4 0 0 143338.2 0 174549.2 24796.8 0 0 0 0 0 0 27632.9 0 0 0 0 0 221569.7 132334.3 89083.6 0 0 45523.7 0 0 113568.8 403592.7 96234.4 0 351254.3 40257.7 0 114637.7 69991.5 28078 0 37406.9 0 0 150905.1 154551.1 0 86255.7 170713.3 0 442986.9 0 161459.3 0 117381.5 0 0 81628.4 0 0 0 124919.4 59726.5 0 0 0 0 0 0 106985.9 0 112302.3 0 0 154095.4 0 46097.7 160325.3 0 0 0 115120.2 91747.3 120506.4 103791.2 109549.9 0 0 0 0 99218.9 0 0 140553.6 339686.6 169822.8 0 129188.5 95872.9 0 215140.4 156739.8 118107.3 183828.1 0 0 95055.8 763038.8 0 167242.2 114226.2 135070.3 94079 147571.6 0 0 0 0 0 0 0 160368.1 0 95918.6 109441.4 92621.9 50010.1 278778.3 91542.2 122789.7 87544 0 596914.7 0 0 0 0 92364.4 0 134792.2 53325 0 0 31099.4 0 0 0 0 0 0 67910.2 182085.4 0 0 257022.6 149200 197138.8 0 64651.2 0 0 92231.9 258422.8 0 60796.2 0 146690.3 0 0 0 0 0 210857.8 0 93673.9 97687.3 0 0 0 0 102156.7 0 226878.6 116944.3 0 41567.8 0 0 0 0 127052.4 0 0 245858.3 0 195265.9 39127.1 112957.5 99960.9 186578.3 0 0 0 192491.7 15040.9 0 0 0 250572.1 0 0 0 0 0 366191.3 425.2304_158 C19913 Phospho-anandamide M-H Unique NA 425.2304 158 3 425.2349_243 5083577.7 10915352.6 11154578.4 12975561.8 6854147.8 8933934.7 2725542.7 9143248.6 5979294.4 5003282.8 10745897 4276564.9 6684864 4313374.8 7537518.7 6225893.4 7189344.7 6912931.3 5404121.3 12651395.7 2938065.6 2805596.2 2137948.4 3876035.7 6357656.8 9094213.9 7773305.2 4109601.4 6414927.8 5009706.3 5224931.9 4053534.7 6135527.9 6312980.8 9294982.5 6106150.5 13525244.9 8131327.4 2787299.4 8498953 0 5674634.4 11706975.9 9346328.3 8621353.7 7532830.9 7558222.7 3431086.4 4319428.8 3300351.9 4371423.3 4108185.2 3916082.3 6117326.8 5779220.9 3028413.9 6827676.7 9302694.2 4257791.7 4861841.4 6355271.6 6444003.2 5202621.6 2853647.2 5506282.5 12082064.7 4221857 3839556.7 8257314.8 4374970.3 4536200.4 13986233.9 2690466.8 12929353.2 9073435.8 8366592.7 2893694 4565418.4 8967943.6 5239151.3 4110761.6 6715871.9 8661065.5 5548451.3 6189295.3 3551249.5 8269643.1 6126736.6 6794361 10776078 7625805.2 3357285 8037123.7 7042386.8 7675967.2 9322315.2 16083842.5 7210047.2 8081773.5 7250402.5 6136695 9650272.6 1665220.1 3050067.3 6896667.9 4603478 10513461.4 10019000.1 3946293.8 11310099.7 5805438.1 8811730.9 9857922.7 4610939.4 9174286.5 4357719.2 12548883.5 6026269.4 9864970.4 6697143.9 1343930 8327600.4 9580077.1 5630184.9 8571766 10527105.5 4725204 4354124.6 9506240.8 6507287.6 5071935.8 9120418.3 9812566.6 12847798.9 6151356.4 5170145 10150809.7 0 7913040.1 5033538.3 6915074.4 6877077.1 1395681.8 1808871.5 10739612.7 5463846.6 6488451.2 5950143.1 2414771.5 5635745 3952681.3 5690298.3 3663882.9 5722310.5 7558928.7 4556998.1 5909384.9 5024147.8 4968533.7 9455625.7 4886782.8 5793248.4 7874299.6 7520261.6 6633328.9 15370458.6 6348357.7 11296168.1 5758382.6 4863589.2 6990837.4 2948385.8 6792601.6 5814634.1 9802894.5 4335117.1 6889886.9 7494568.8 14180959.4 8178592.6 3625885.6 2556619.3 7221658.3 6619204.9 8784158.7 8065425.3 4870975.1 5449177.4 6834447.8 12637516.2 2567190.4 4476212.2 7175574.2 15434796.4 5927105.4 8593162.4 10430746.6 7751987.1 4360212.2 3462246 6263981.2 7108926 12269656.1 7523983.8 4850778 6323319.4 5664978 4341776.1 3012321.1 5847777.1 2643126.5 5768040.3 7230825.8 3951273.6 5888659.2 3840618.7 14339875.7 7935002.4 6862505.5 8866828.7 9597828.8 9010729.4 8245668.2 7130532.1 10474646.7 11435791.9 8605974.1 4382667.1 8261654.5 4344863.4 8011434.7 7055573.3 6951632.5 9250001.5 2571864.1 7762530.8 3399676.5 13141877.2 9269769.6 8374010.1 908979.3 9609517.1 3911123.6 10082525.9 8072363.5 6919414.1 1232285.1 425.2349_243 C19913 Phospho-anandamide M-H Unique NA 425.2349 243 3 425.2502_188 521642.8 102685.2 0 0 0 0 0 0 0 0 244647.5 0 0 0 0 111374 0 0 399936.5 0 0 0 121393.5 0 165184.5 0 124218.1 326611.7 0 0 69133.4 248440.7 0 0 290541.8 0 0 0 178794.4 0 0 113375.9 0 0 0 123219.4 247700.1 0 0 0 0 0 0 0 268708.8 483019.3 0 0 152785 96667.8 270606.3 196376.9 460299.9 0 290644.7 0 162032 0 0 0 192493.8 0 77378.6 0 0 0 97512.9 0 129419.2 0 136295.7 0 220961.9 181044.3 0 104991.8 0 0 180428.7 0 560218 0 451766.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173450.4 0 0 171481.9 0 0 0 0 0 0 297373.2 0 0 0 0 0 118121.6 0 0 0 0 0 0 0 0 87990.5 195080.8 0 0 233112.9 0 0 0 276746.1 0 0 0 0 0 0 0 0 0 0 164747.9 0 0 0 0 271087.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128891.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213668.7 0 0 0 0 0 0 0 0 211422.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113417.6 166128.4 221254.7 0 0 607977.7 0 0 0 102918.1 0 0 0 236905.4 0 188144.8 0 0 0 268721.8 425.2502_188 - - - - - 425.2502 188 4 425.2579_187.7 729615.3 2886066.6 1290649.7 1603465.7 731609.8 654807.1 949673.9 0 0 26344.7 551688.1 173723.5 0 1827374.7 1365512.9 0 0 1284675.2 41585.7 0 0 0 0 356906.7 824954.8 644247.6 641143.3 0 1082271 0 489628.5 0 0 70569.6 0 1334501.6 964.5 157763.6 0 92321.5 1413311.1 352644.3 0 0 168692.9 2104882.4 62113 767664.9 1307805.6 577521.8 1498577.8 0 565878 530851 469345.9 500491.8 372438.7 551152.3 388129.4 290917.1 578401.7 422400.1 494291 8032106.7 381858.8 0 416532.5 0 481530.4 1123092 518016.8 499233.5 313800.1 371267.4 646068.8 604684.5 1138397.4 649285.7 419151.4 0 374159.8 786724.9 604964.2 422374.6 326470.9 280227 560986.8 0 369475.3 0 276528.4 389384.9 261047.8 323148.2 304663.3 0 1433978 525285.9 505308.8 343891.1 0 429758.1 772044.3 0 1228490.8 0 1026948.6 0 109550.4 0 1429866.8 0 0 0 0 0 2973733 109461.5 2888389.7 0 0 0 0 643509.3 1010001.7 991407.4 0 851001.8 0 276677.5 1219264.1 44219.4 887088.9 0 1664012.6 1531839.5 324010 35363.8 0 0 0 267273.7 920823.9 30399.2 0 352684.3 1081407 0 616371.1 727195 871126.5 1908093.9 1412275.3 0 0 1281235.4 0 20113.4 101927.1 0 0 0 701130.9 783057.4 8065.6 0 0 0 298093 876672.7 279290.3 623061 0 463694.7 1395230.9 680233.6 0 311342.8 0 0 657119.8 115936.8 0 0 0 0 0 0 0 0 0 1486350 0 318900.3 499475.5 255690.2 2089094.4 1277887.7 813501.1 1869989.5 520896.6 438756.2 0 674793.5 740617 142182.6 2256661.4 483009.2 0 0 917965.6 0 372862.8 523162.5 508295.8 720465.2 0 620184.1 913850.6 0 0 0 748036.4 598081.7 0 0 0 123789.3 36862.7 0 0 0 0 1090491.5 151001.9 503249.6 523177.4 327845.2 806488.8 0 0 0 0 0 326642.3 0 0 425.2579_187.7 - - - - - 425.2579 187.7 4 425.2906_241.4 4593218.7 673977.8 5227340.5 3761948.6 1013998 1722151.3 1602500.7 2475251.5 266424.1 0 781093.2 1595296.6 0 857174.9 1483748.8 1682043.2 2069528.4 1368039.7 594497.4 1651081.4 0 0 2368146.4 3531161.9 604484.6 5436594.1 3800738.1 756022.9 197279.5 0 122307.3 6650675.3 2684173.4 4381709 3894226.2 1486147.6 1650330.7 591514.3 728061.6 1529982.6 647131.4 289496.7 1935766.7 1368056.4 0 1220266.5 480893.1 1838636.2 3584676.7 3958420.5 0 0 3210202.3 4286131.8 912650.2 272591 0 0 1135280.8 0 884357.4 1029719.1 0 323179 1092266.6 0 781913.7 0 0 0 2574173.5 3256482.9 875111.6 0 6131055.4 3701854 650492.8 663738.2 1940986 0 1389427.5 1164942.6 1884799.6 3412797.5 402695.9 1144587.6 4921360.9 693976.9 380460.5 0 1740446.6 1668886.1 370927.1 0 3713498.2 1948359.8 3118426.1 5089628.1 3754401.2 1495462.3 0 3035951.2 3309397 0 1187524 994554.7 0 0 1877562.6 0 1310707.1 0 0 427020.9 0 0 3627075.9 2498348.4 1698117.4 0 951362.7 0 0 2759544.2 0 8133414.8 1201610.3 0 0 783805.3 1940705.2 0 0 0 1194494.7 0 2307252.9 0 426404.2 2382711.7 1479758.2 0 1012653.6 1192988.3 2088250.7 6535706 2711523.9 3066614.4 0 0 5181740.4 3975138.6 1454267.9 0 2338522 0 0 0 0 972573.4 0 60662.9 368099.4 0 0 0 0 0 3238150.9 0 0 0 0 3843676.1 2793833.2 0 0 1337362 655592.6 0 0 1329088.8 1552115 0 1129018.6 0 0 0 162353.1 0 729086.5 0 2964766.3 1898264.9 0 0 3687949 4695281.4 256338.1 0 2663919.8 2214249 0 0 389965 0 1260720.3 0 0 0 0 0 0 0 1785159.3 0 0 0 0 0 0 380475.5 2083972.6 3056896.2 0 3007136.7 0 1943051.1 0 6013937.3 0 3826810.4 0 0 0 0 815360.9 3878288.8 0 0 125694.3 0 0 0 1996724 0 1987432.3 425.2906_241.4 C01591 Leupeptin M-H Unique NA 425.2906 241.4 3 425.3381_181.6 0 0 0 0 0 226298.4 107941.7 0 238238.8 159436.4 136382.4 116073.3 0 0 258405 0 0 0 511248.9 0 93318.2 277271.6 0 0 149719.1 0 103452 400552.8 502324.8 0 79342.9 291937.1 270867.8 0 172675.8 167131.1 120488.8 139810 113846 0 227185.9 134003.7 0 40700.5 149647 334302.9 0 93878.2 0 0 0 0 0 0 171772 221354.3 33594.6 126099.5 189444.7 101013.8 298047.6 246558.3 192708 0 315207.8 0 357416.8 43681.2 150509.5 0 191401.6 0 122672.3 306746.9 0 54432.4 149994.6 96340.4 0 0 92638.7 0 431936.5 0 418625.6 354386.7 208775.7 406961.1 127498.1 0 0 72455.5 64984.3 303531.1 0 0 0 0 0 0 0 0 0 134275.9 0 0 0 0 0 0 189204.2 127643.2 229406.9 256075 0 0 0 0 0 107226.3 290062.5 0 0 0 31622.9 0 38280.6 0 0 0 404486.8 232851.1 242627.3 238286.3 342504.3 142462.2 142762.8 0 152615 241662.3 51586.9 173370.5 296263.2 198939.5 0 0 0 0 0 0 0 0 100931.8 0 0 168163.5 0 126032.3 142961.8 110254.1 265910.3 277132.1 0 0 0 344667.6 0 0 98960.3 0 0 0 189040.1 0 0 0 0 0 119373.5 480003.1 136280 197422.6 180197.6 0 0 215251.4 213674.4 18068.7 87076.4 0 215601.7 159479.8 0 0 0 456038.5 0 0 0 0 0 0 134365.5 0 272962.4 163348.1 151134.2 0 0 0 123161.8 138617 481930 151416.5 125273.7 214264.5 211394.6 0 159466.2 0 0 0 0 0 0 0 0 93248 76986.6 0 0 0 0 0 0 0 435852.2 0 0 0 0 144891.3 0 0 0 0 0 425.3381_181.6 C04840;C08631 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate;Messagenin M-H2O-H;M-H2O-H Multiple InChIKey=UQFZKTIHSICSPG-UACSBYDTSA-N;NA 425.3381 181.6 4;4 425.8515_139.9 0 0 0 0 0 0 0 0 80340.5 0 0 259916.9 0 28223.5 0 0 0 0 0 137470.8 187735.7 0 0 0 0 0 0 78176.9 0 0 0 67139.4 0 0 95187.6 68827.9 0 0 0 37991.7 328272.3 0 0 52592.4 70359.7 203476.7 136264.4 0 0 0 0 0 0 0 0 0 0 82089.5 0 0 0 0 55175.4 0 118259.8 88030.2 0 134275.2 0 65419 198761.1 36071.7 192617.5 354926.2 0 0 0 0 0 0 0 46547.3 32101.9 0 55572.9 0 0 132973.6 0 129083.5 44469.1 0 0 172755.7 150080.2 65195.8 387501.3 0 0 0 0 0 0 0 0 85316.4 0 0 0 278681.4 0 0 177846.1 310635 0 63552.2 0 54239.7 0 83944.4 65557.2 92885.3 0 0 0 0 0 54919.9 0 297214 0 0 0 0 0 0 0 120315 0 0 53195.5 0 0 0 0 0 0 0 0 305124.8 0 123883.8 0 0 54604.2 0 0 0 0 290924 0 0 0 157141.8 0 67839.2 0 123220 0 0 0 0 0 0 0 0 0 0 42023.5 0 0 0 0 62787.7 0 0 0 0 0 0 0 0 0 0 0 0 25127.9 0 0 170377.1 0 0 0 0 0 0 0 0 0 0 228686.2 0 0 0 0 145980.3 0 0 0 0 0 0 0 0 0 0 0 49819.3 0 105202.1 0 0 215105 0 94014.6 0 0 0 0 0 0 41280.5 150231.3 0 0 31336.7 0 425.8515_139.9 - - - - - 425.8515 139.9 4 425.9737_53.6 133116.5 172564.3 0 901877.2 185900.2 0 0 134317.6 0 0 128758.1 0 0 0 109539.6 122615 0 0 0 78225.4 0 0 111456.7 0 104251.1 0 600704 0 0 0 0 0 0 0 109958.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320369.7 0 64163.3 0 0 0 0 0 0 0 0 0 63482.5 122000.8 0 0 0 131012.1 0 0 0 0 0 814856.9 116627.7 147682.8 0 0 115218.4 0 0 0 0 0 0 159072.4 0 171081.6 132572.7 0 0 0 0 0 0 0 0 0 0 0 0 0 118478.5 0 0 0 0 0 0 0 0 153203.7 0 0 0 0 0 0 0 0 0 0 0 0 0 123921.9 579625.8 0 0 0 0 0 0 0 151630.5 0 110831.8 0 109262.3 208776.3 162855.1 0 209990.9 109131.1 0 0 0 0 0 0 197791.3 149246.3 0 103985 176188.3 119126 0 0 0 806201.8 0 0 0 0 0 0 0 273809.2 0 0 0 0 0 0 0 0 0 0 0 0 0 154569.2 210812.7 0 0 182278.3 152723.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.9737_53.6 C08074 Oxiconazole M-H Unique NA 425.9737 53.6 3 425.9929_25.2 1693624.7 0 2808172.5 3319726.7 2032692.4 1207717.9 920737.2 1185291.1 2353663.8 864071.7 1189998.8 1173330.8 889498 1593261.2 830344.5 951763.6 1644433.7 2498986.8 1448509.5 1094130.1 1160123.9 1537266 1152129.4 1850897.6 895676.3 1791301.3 2622858 885849.7 1464259.6 2431853.8 1990869 3956286.6 1584548.7 1404381.5 2509102.8 1038325.9 1674083.5 1050315.8 1326727.2 3371520.6 937338.2 2024466.6 857407.1 1211190.2 666857.9 1242555.1 1013858.2 4056784.2 669949.6 5130371.9 1499778.2 643790.3 1934364.8 2326379.4 1397365.6 583243.8 1028831.6 2060596.4 2793793.8 1876334.4 1284514.5 3956530.5 605752.1 1244145.1 3347187.4 1532848.2 3322678.2 1066939.2 1484776 1454130.2 1241071.3 1035969.6 1354093 463702.9 1781060.7 1021146.9 1806614.9 910454.4 839754.8 1737550.1 815633.8 414157 736232.3 816213.4 2056065 1496974.2 2665689.6 1492317.6 4473429.8 1332237.1 1105083.3 1911540.1 654277.5 1661368.8 2933751.8 3018946.1 2020889.2 2491375 1565564.3 3820657.3 904532.2 2152854.7 2681726.1 2742113.7 1534831.1 1430453 1092507.9 2201080.4 1672959.8 1625781.1 651248 477413.2 1698469.1 761660.6 407315.2 1887107.1 1586984.8 872869.8 431974.5 3696951.6 857035.1 1717964.6 1435566.2 2067551.7 1176611.9 1400548 1643492.2 5825772.8 708153.8 2657856.5 1546488.8 2473696.5 1514565.1 1066928.3 1363737.9 2542557.2 1567440.9 774441.4 1436872.5 1477852.2 1696246.4 2244289 2059945.2 1487207.5 1431289.6 2834704.8 3377626 2609495.8 0 2213950.1 2939037.7 2822212 2193946.9 829323.9 2700110.2 2624464.9 2426653.3 1712984 1293860.5 1380174.8 997267.3 2028461.1 1151266.4 1892009.1 1608149.6 2818638.6 1154122.9 1622398.9 1369807.2 1574947.8 3759247.2 1882523.7 1186192.2 1001851.4 1546627 842686.6 1886698.4 2519292.1 5564429.9 1736325 1631825.2 707433.1 996646.7 789290.3 1115733.3 980329.1 959882.2 601696.9 823719.6 1529485.6 1192969.7 1885511.8 915710.2 1684621.5 1328328 1112161.8 4353395 1009281.2 881385.6 0 2490914.5 2712827.9 1186633.3 2016044.3 889303.6 455401.9 3356.2 1449752.6 1034182.8 1305754.1 2770984.4 991862 2118380 3477076.6 1491844 1536774.3 1606049.3 2289418.2 824583.1 1337388.7 1708834 665189.1 1870798.6 1892007.8 947308.4 2320107.6 1678613.6 515521.3 3085404 907284.9 2809204.9 0 1615785 2077367.8 0 1396588.1 1552811.7 2685061.5 3438907.1 865499.7 1994458.9 1036425.2 612371.3 166081.7 3786251.3 3860641.3 1875971.4 425.9929_25.2 C08118;C18344 Ceftizoxime sodium;Adenosine 5-phosphate disodium M+Na-2H;M+Cl Multiple NA;NA 425.9929 25.2 4;4 426.0527_187.3 0 0 0 0 452879.6 366846.6 485990 343857.7 354147.2 340207.4 0 516794.5 483524.1 384953.7 496531.7 383045.9 523809.3 0 399167.5 388842.4 295765.7 458275.8 353518.9 394617.4 405376.1 0 0 403561.3 386375.5 0 454872.7 321476.5 326661.4 343330 430287.3 0 0 401228.2 568673 664991.6 817634 464578.5 581645.8 475955 649333 503258.1 471783.6 602275.3 520094.3 522296.1 0 0 337994.2 390046.5 457638.3 420518.5 413996.7 501148.2 639042 531290.7 555059.2 422724.5 381394 158511.3 577063.8 697719.2 434683.5 437396.9 615306.3 509549.9 501865 555322.1 586294.2 583942.7 308631.9 262668.4 569136 464183.3 605529.7 635070.3 358470.9 474479.2 330902.1 453819.7 514966.8 544009.2 381613.7 572931.7 626036.3 390439.9 442681.7 374254.2 422223.4 545592.3 579635.5 422825.4 237687.5 0 275695.1 321517.7 0 254959.1 265563.3 497877.2 451682.1 541485.4 588432.4 464587.3 581734.3 461361.3 441047.1 404742.5 483481.7 331348.5 469791.9 526889 528751.8 610417.3 381079.2 540038.5 483245.1 601178.9 410909.4 380877.9 589106.2 536774.2 436379.7 355447.4 566988.7 567096.3 511747.4 501443.8 584864.4 415220.2 537104.1 498251.9 540113 301830.8 548410.2 711620.7 566160.3 505483.4 467577.1 492252.4 520096.8 489339.6 169429.5 202196.9 0 0 194451.6 0 500819.5 367075.6 471356.2 570127.7 566247.8 423702.9 509150.5 582269.5 500684 525002.9 368617.4 418072.5 437667.3 539920.4 482666.2 372702.2 291924.1 300200.4 523155.5 570718.3 594770 595183.6 0 508440.2 473531.6 506626.1 558093.5 438402 438893 570114.5 558931.4 539238.4 466742.9 425820.9 412442.9 580080.2 267231.4 556979.7 461131.1 526366.2 540656.7 599329.9 429674.3 466283.9 0 13075.9 0 188231.1 314304.3 221001.6 494659.5 496752.2 555608.2 423876.3 528794.3 488674 448374.4 578412 480607.4 572951.7 563905.4 508016.8 383310.1 592492.9 492181.7 588882.2 530053.3 565730.4 457440.5 0 382575.8 461163.8 502317.2 428656.7 470892.8 491714.5 597447.6 397694.9 601932.8 575787.1 475899.2 473697.1 242127.5 547460.1 661341.4 521575.1 564514.3 400318.1 526164.1 567850.3 456257 156082.8 151345.2 0 537413 426.0527_187.3 C08114 Cefpodoxime M-H Unique InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N 426.0527 187.3 3 426.1205_40.3 1211326.4 0 0 0 3991468.2 2660975.2 3452010.9 2423717 6423938.7 3896372.2 8121145.4 7489574.9 3356032.2 6178740.1 5417392.8 6029519.5 4958638.5 5331744.3 6315690.3 3070804.4 3684188.8 5141741.7 3236100.1 8307553.3 1128597.9 0 450767.9 4172657.4 3701405.5 7776480 5465797.9 2686162.4 4608671.3 3359269.2 8318103.5 3584742.7 8810718.9 1167520.6 9707423.4 6044526.2 6715214.5 8424625.9 5062676.8 3115002.8 4384899 3017064.5 5124601 8297985.2 0 200481.1 0 0 0 0 7642870.9 2341962.8 6271334.4 6015687.4 4468475 3836335 5769368.3 5163160 1615891.3 7503270.7 5695115.9 3841301 5553209.2 3505164.2 3554471.7 1353809.3 6052248.9 4483557.2 6982237.2 2055769 0 0 3883377.8 6664996.3 3789040.6 2348528 9313644.2 1986935.2 2209541.1 2754648.2 5527471.6 6018369.6 5368116.6 2639225.2 4108382.1 1617813 6795464.9 12009483.3 5282900.1 2820500.4 2691365.5 4131581.7 2573474.4 0 0 0 0 0 0 3989054.3 5657074.2 5874693.1 3041567.9 2199125.3 2804121.4 3965262 1703208.5 7149430.7 1683665.6 3580132.2 8114234 2076216.4 7118920.4 5660958.1 2799212.1 3584518.1 3011184.9 6183849.6 6640193.7 0 2724876.6 2582570.3 4606460.9 5461058.4 9733407.7 4488341.4 6071319.5 8453885.7 6299949.2 9727355.5 5531563.3 8030761.9 3679617.2 0 2835056.7 3365823.8 7264494.5 2746062.7 2422026.7 5611630.1 7751459.7 1998844.2 0 256770.6 0 107000.6 306775 1321904 4104426.8 4681649.1 5462751.5 6409503.2 5416171.6 7587271.5 6336550.2 2898188.7 7019419.2 6968102.3 2207786.9 4098076.1 9403823.9 6961370 3731123.5 7461420.9 5248632.9 4801391.5 2776714.8 5601347 7369441.4 0 623067.6 8428383.8 1711242.9 2625475.2 3226745.8 5196137.7 4419497.1 4861822.7 7643885.9 7459853.2 5681601 6917690.6 4923562 6079939.8 2721054.3 5229056.4 5842290 6029434.2 4769306.8 6146877.2 3517042.4 5548516.1 1333433.2 968615.7 0 0 0 0 1936923 8127054.8 7292190.4 2519025.6 4243723.4 3186246.5 4055290.9 3140826.1 5077381.9 5501512.8 2746188 4542607.3 1089906.2 4402320.5 5166671.8 5786223.9 2580044.8 7617842 8648416.9 3828415.2 0 0 6249404.8 6950527.3 8681156.7 1246755.2 3372831.8 5655174.6 6296230.1 6079282.3 3862045.8 3524290.8 0 5927165.4 4172011 8596755.8 4449985.2 4106552.3 3536062.3 7070299.8 9635873.2 979401.2 1032759.9 615970.2 2748407.4 426.1205_40.3 C08337;C13825 Proacaciberin;O-Hexanoyl-adnosine monophosphate M+Cl;M-H2O-H Multiple NA;NA 426.1205 40.3 4;4 426.2036_50.9 0 0 0 0 172294.9 279248.4 327904.2 0 569378.2 0 0 0 0 0 489797.3 250214.4 0 0 0 0 0 0 224231.3 361698.6 0 0 0 0 0 0 0 0 335624.1 0 279329 0 278384.3 0 0 0 731529.3 0 0 0 0 171132.4 340476.9 0 0 0 0 0 0 0 0 0 0 0 0 540510.4 580227.9 0 0 0 645762.9 49188.4 0 0 0 0 0 0 93324 0 0 0 0 0 0 0 0 0 105187.3 606541.5 0 0 0 0 668306.5 0 0 0 0 91910.4 407276.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85139.7 731826.8 0 777218.7 306596.9 0 0 198782.1 0 0 0 0 0 0 0 217523.1 0 784216.1 0 0 0 0 150381.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290634.1 173375.6 352298.3 0 0 0 0 0 0 0 372235.8 396613.3 50081.5 0 0 0 0 290767.3 0 220071.9 0 0 0 0 0 201265.9 91086.1 0 0 0 0 792171.8 0 637524.5 260662.1 0 0 0 0 0 672872.7 623336.5 224751.2 0 0 0 0 0 0 0 0 0 0 286709.1 0 0 0 0 0 0 0 210345.1 0 0 0 0 0 0 216992 0 0 0 723211.7 227793.6 254635 0 0 121893.3 0 0 0 0 0 0 990102.1 0 0 0 0 0 0 0 0 0 426.2036_50.9 C02825;C08686;C16786 Cypridina luciferin;Heteratisine;AM-toxin I M+Na-2H;M+Cl;M-H2O-H Multiple NA;NA;NA 426.2036 50.9 4;4;4 426.2107_65.3 396541.6 0 0 217664.2 410560.9 1657513.9 386173.3 266458.7 832900.6 1230921.7 312689.6 384436.3 231453.7 134299.5 315688.5 330849.6 289029.5 686108.6 1247023.6 402975 373865 1434489.5 327115.5 185143.8 400800.1 156149.5 206410.6 758578.8 1757682.7 300547 350963 323456.3 1120901.1 254714.9 433388.2 690914.9 1084094.8 625058.9 227110.4 391483.5 454539.6 885524.8 777327.9 311960.1 837470.6 1298599.3 369384.9 172353.9 0 0 0 0 0 0 1552565.3 411453.9 357114.1 617871.9 131194.3 294900.1 518910.5 452073.5 254573 791560.6 632966.3 1272601 0 420991.1 134529.8 816004.5 408185.7 1557949.6 550595.8 944878.7 0 0 368496.6 438811.4 379231.8 0 853010.4 84566.3 887856.8 0 676586.2 96155.7 860623.2 175027.4 872859.6 334839.6 66265.5 391117.2 0 296333.8 0 377840.2 917806 0 188485.1 0 0 0 108616.5 418188.2 634452.1 575530.5 507171.8 796068.9 406083.3 668469.4 1003161.9 89009.7 1056955.2 316117.6 428091.8 807456.3 852630.6 0 674617.8 468793.9 113536.5 410472 413916.5 0 456434.3 504448.7 1631708.1 284207.3 282509.6 454071.8 197307.1 2128880.2 1085363.1 353751.7 232706.1 1099163.5 361652.2 0 502190.1 185382.1 490784.4 1182055.9 0 266681.1 668005.1 424496.7 236460.5 201319.3 0 0 0 91979.5 295745.6 152128.9 1147444.1 0 520756 0 363610.7 562844.5 618130.6 475452.1 151330.4 499770.8 848147.4 2066462.3 649167.3 460862.4 411184.2 219910.9 239842.5 692521.8 293976.8 0 0 338180.3 248836.5 127495.5 1417953.2 642741.3 1066050.6 448287.9 413594.3 339582.7 898143.2 233713.6 986560.1 633752.4 413619 352007.5 359576.2 127379 1027696.7 938127 1436386.2 397607.2 231833.7 314720.5 0 0 0 0 572721.4 461138.6 582385.3 516791.5 585839.2 295908.7 730563 403351.2 464568.8 545796 1372576.3 276765.5 829400.6 298101.1 1532528.9 892995.3 0 902767.8 375127.6 1021805.2 36956.1 0 0 1119529.2 431977.3 593576.7 183589 249894.1 1575680.7 0 359570.5 0 0 465760.4 251203.4 444254 946763.6 392693.8 0 295228.6 316672.4 0 0 0 395962.7 426.2107_65.3 - - - - - 426.2107 65.3 4 426.2396_242.6 0 1498438 913939.9 824367.6 685222.5 1593507.6 0 640760.8 0 1178189.6 550845.8 651768 1011146.9 0 1901737.3 5831180.1 0 0 0 963668.2 2404489.7 0 0 1309245.1 0 808504.6 0 0 0 0 0 0 5344425.8 0 0 0 1375754.5 0 0 1723710.3 0 0 633914.7 0 0 1951421.8 1454134.1 0 0 0 0 0 0 0 732165.4 0 0 772706.7 0 809378.2 627263.4 0 0 0 815964.5 3737106.6 0 0 841823.3 0 0 2408733.5 0 4284282.7 1352499.2 0 0 0 4144428.9 0 0 551458.1 1000386.7 0 0 1123351.8 1850922 760922 4646559.2 0 508501.5 533788.5 0 0 423988.7 0 1375960.5 0 1010125 600881.3 361137 605781.4 795862.1 819064.9 0 0 1585249.6 1135305.6 2784550.6 598286.2 1426691.7 861761.7 1477537.9 0 3321314.6 1975191 2047453.3 1636628.2 1377492.5 6214233.2 0 2703547.9 1133855.3 1363836.3 6271581.3 1895925.1 0 1245488.3 350850.6 1353991.5 535813 678026.7 2292757.2 981849.4 504489.3 0 1848779.8 0 2050134.3 687182.9 985143.8 476487.1 0 0 1483530.9 649955.5 0 1130899.3 857815.7 2026365.6 1863308.8 1751356.7 0 631928 2709895 0 2786249.2 448075 526887.8 2581023.5 411135.8 0 500395.9 295177.6 3436412.9 3070338.4 1182615.7 2563366.8 3668933.9 0 755753.4 400579.9 1523013.4 1269302 2424839.7 0 2485255.7 1206647.4 1006684 892329.1 1316710.2 877144.7 1665486.4 2731515 2883697.3 1427213.6 1539217.5 1177176.9 245473.9 2463121.1 173871.8 628838.9 1504016.4 5018627.8 1251278.1 646045.5 3383579.8 581205.6 941267.8 208380.6 1391626.9 1653201.8 2132459.7 421596.9 804025.6 1035192.5 1095143.9 1048338.5 992002.9 0 0 1308450.4 1936536.9 594260 1286594 1169282.6 2850461.1 837192.3 1062098.5 578971.6 1683764.3 1417996.2 1250576.1 2092072.6 1110931.1 1832093.3 1162187.6 1602698.6 1832801.3 796778.5 9006129 1589959.2 1620298.4 2169781.2 0 1149456.6 0 1700907 1862353.6 1464565.5 0 2471104.9 1041291.8 1616659.4 725224.8 1164576.2 0 426.2396_242.6 - - - - - 426.2396 242.6 4 426.2617_189.3 0 538796.9 0 0 0 0 76117.9 0 0 0 456773.3 0 0 146384.6 92386 0 0 191358.5 227805.2 0 0 0 117543 0 207127.7 0 0 170628.4 2644660.3 0 0 276063.9 70237.4 0 0 0 0 0 0 0 0 0 0 0 0 135758.9 0 15652.1 0 0 0 0 0 0 125133.7 310084.5 70456.8 356299.4 0 0 656871.4 55070.7 78906.3 3221740.2 304150.1 70574.8 0 0 227232.7 337309.4 0 72391.6 0 63655.3 0 295630.7 255579.5 112798.3 0 451395.4 0 192181 162136.6 0 150104.8 0 59147.6 0 52429.2 0 0 0 0 0 0 0 401872.7 0 0 0 0 0 0 0 163320.3 0 221418.7 0 0 0 506449.2 366004.8 0 0 0 0 463435.9 0 462481.2 0 0 0 393091.1 0 318654 225011.8 0 172352.2 0 0 337454.6 0 0 0 644122.5 310500.4 0 26773.4 0 0 0 0 0 0 0 0 0 0 429251.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42193.4 0 24779.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716012.9 528986.2 0 0 0 0 0 0 455167 0 596249.6 0 0 0 292827.5 0 0 0 0 207729.9 0 0 0 0 0 0 0 0 60490.9 0 0 0 0 0 119471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.2617_189.3 C08670 Cassaine M+Na-2H Unique NA 426.2617 189.3 4 426.2645_73.3 0 51396.9 101167.3 99907.5 563501.8 669709.8 726330.7 125192.1 222316.1 913543.5 386142.6 557393.4 20897.3 287852.3 286469.3 657552 100077.4 746067.8 213249.4 0 371158.7 896389 659998.7 76550.9 8861.8 63932.5 223572.1 124913.8 600655.8 486077.2 251956.4 177293.8 440429.4 447581.2 612932.3 624365.7 84860.6 92890.1 130429.5 200875.7 91319.7 476311.1 241086.5 19199.3 909808.7 1012652.4 652955 39843.9 132120.6 115283.9 65749.2 107240.1 229728.5 240833.5 164342.9 239798.6 426895.3 418131.3 729221.1 746616 997130.1 294945.9 54568.7 0 1130913.1 57655.4 0 0 545095.7 181806.1 245162.4 123229.2 351121.8 221477.1 255970.3 271988.5 161048.6 292863.5 14074.8 568656.3 432906.4 397430.7 141771.8 0 51161.8 56799.6 0 0 887565 0 264142.6 532677.6 563222.4 189679.4 0 761665.3 0 286009.4 146172.6 162741.9 187087.7 256179 110773.1 503933.9 75351 411634.5 0 252287.6 495070.3 38559.6 570126.4 28593.8 755164.9 0 0 0 163431.2 0 484956.2 205132.3 0 0 74584.8 159952 595239.8 259599.4 122263.9 308809 169305.9 0 515058 1039407.2 511804.5 728947.7 304254.9 925136.1 341078 0 758168 479042.5 209107.3 13041.5 0 424964.4 63742.8 0 294850.4 255156.5 70000.8 0 146865.8 120323.6 0 393519.8 503048.1 306690.6 0 105443.5 89691 93599.3 872874.5 236008 93450.2 414177.7 813166.1 1114754.6 0 0 587913.1 0 391308.4 945761.9 861267 124956 0 353287.2 97612 0 236672.9 0 539850.2 663175.8 141352.3 155582.9 0 106927 198378.6 994186.6 260132.2 248518 246602.2 96956.3 0 0 128110.6 0 193804 159438.3 110248.7 0 0 46098.9 135452.1 527098.9 22611.5 142023.6 693974.9 657010.4 0 0 586547.2 700868.1 317876.9 156724.3 496083.1 0 26692.4 0 0 0 0 567535.9 0 0 90512.5 552502.8 779376.2 471170 0 221482.6 187925 330989.7 0 0 0 0 0 759851.9 0 737062 64431.6 0 43977.8 0 0 0 446545.2 426.2645_73.3 C08670 Cassaine M+Na-2H Unique NA 426.2645 73.3 4 426.2859_174 0 0 0 55569.6 120162 398344.1 294526.2 153548 354354.8 717344 142523.8 323041.9 0 81695.8 78930.5 46353 61019.8 276017.5 567390.2 145106.9 366005.7 629729.7 257106.2 65256.8 0 46919.5 0 354866.9 706085.8 220726.7 0 0 496922.9 350327.4 395071.1 279563.4 245999 194162.8 96858.4 287810.7 0 409513.6 288733.3 176231.8 601637.3 388603.2 57596.5 0 682291.8 0 0 0 0 0 627019.1 0 0 445532.8 75766.4 113618 603500.9 0 0 364126.6 248458.4 421190.9 0 137340.3 56157.3 231901.5 0 521202.8 0 498386.2 0 0 0 0 0 0 235401.5 85530.9 409009.8 0 95071.5 165305.6 449742.5 94947.7 153692.6 0 0 142684.8 0 222933.7 0 103473.3 597588.5 0 0 0 0 0 0 0 360772.3 185102.1 62748.8 388073.7 0 269871 402924.4 0 484214.2 53568.9 239277.6 278321 407684.9 0 315785.7 234587.1 334923.1 555046 0 0 65553.2 120625.3 398134.4 0 84258 64963.6 0 1041600.3 375510 148003.1 0 542872.1 0 0 337054.2 104014.4 265361.2 501136.4 0 0 453699.7 88856.6 0 0 0 0 0 0 0 112787 380992.4 0 94008.5 0 374377.9 216963.3 168136.1 188888.8 0 45980.9 560474.4 940317.9 185066.8 0 72706.2 0 71419.4 242721.1 96667.4 0 0 0 0 340262.1 597916.2 304330.9 281852.3 348743.8 113229.1 223228.7 586840.7 0 480895.9 266388 194403.8 0 38375 0 341867.6 516567.1 524616.9 0 0 0 0 0 0 0 255327.9 320613.6 160701.8 243977.5 174937.5 171185.1 391611 212679.4 182312.8 401518.1 422036 0 237786.9 0 1194235.8 236202.3 0 218335.7 0 195623 0 0 0 304799.5 160938 187309 0 216255.5 365352.2 0 0 0 0 0 0 266018.2 0 171545.3 0 0 0 0 0 0 0 426.2859_174 - - - - - 426.2859 174 4 426.3013_190.1 300296.7 230877.9 0 213841.3 469319.6 523346.4 262339 0 151198.9 642318 316039.4 139926.8 329427 188762.9 162220.2 0 0 242906.8 369129.1 0 484036.8 318801.1 259496.2 0 0 239147.9 208544 243982 317212.9 292065.1 0 205598.9 272240 1760971.1 381990.3 235321.9 123916 0 156546 300232.9 0 167463.8 194491 0 184347.5 542098.8 0 0 193767.5 308514.4 202138.6 63393.3 455147 509200 7975.2 447313.9 0 0 576698 0 22144 169185 369166.2 0 80643.5 46477.2 663752.2 0 649647.5 0 421708 0 45623.5 888965.8 542205.1 580223.2 0 327160.4 286153.4 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0 0 0 0 0 0 0 0 0 149045.7 411158.3 117412.1 1200595.9 122239.7 163967.7 0 113051.6 398597.4 242740.2 0 117200.5 557965.6 0 140338.7 0 0 322876.3 119822 100349.8 354783.6 0 0 466752.6 502988.2 439644.8 0 0 0 242503.5 0 100514.5 134432.1 95671.7 130061.6 4294680.1 0 0 0 572336.2 426.9879_19.1 - - - - - 426.9879 19.1 4 427.0067_36.1 0 22885829.3 14956541.8 14774508.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15814086.1 16281695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9449540.2 9712639.1 29368446.9 34817666.9 26922989 26232341.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17352903.9 21203639.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10418166.4 12034815 24818806.2 28038045.6 15675498.1 14319410.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12233296.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15224662.6 15869597 36504085.3 23719950.1 14332222.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18361759.8 7933695.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12286487.9 10274871.9 28297692.7 30534853.8 15575603.1 16009118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19300510.1 18785832.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7123489.7 9718646.9 20573021.5 0 427.0067_36.1 C00104;C01347 IDP;Inosine 5-diphosphate;Inosine diphosphate;dXDP M-H;M-H Multiple InChIKey=JPXZQMKKFWMMGK-VTHZCTBJSA-N;NA 427.0067 36.1 2;2 427.0491_187.4 1172442.7 964974.7 1201357.1 960606.1 1195583.6 1225652.1 1260797.1 1036683.9 1180797.7 1068131.6 1189738.7 1246374.5 1288555.6 1308537.1 1305371.7 1149253.4 1383010.4 1097138.6 1094375.4 1175332.2 1243373.8 1130673.1 1290072.3 1382444.2 1059650.1 912315.3 1129404.9 1140341.2 1231519.8 1027002.3 1150703.8 1057163.2 1041224.9 1233040.8 1185340.4 1162747 1096946.1 1148227.3 1432581.6 1718979.3 1974606.1 1839925.5 1770250.8 1765423.6 1738429.5 1811504.2 1693707.4 1728104.7 1358295.8 1310712.9 1082508.3 694492.2 823569.9 893388.5 1325327.9 1368612.6 1157567.2 1386494.3 1697768.2 1468361.3 1364035 1323529.7 1334970.9 1215569.1 1322658.4 1495410.2 1346218.4 1442573.6 1673187.1 1519094.2 1320628.5 1248129.7 1459268.5 1567365 932467.7 884152.9 1257696.8 1737989.4 1420617.3 1717551.8 1184378.3 1707503.8 1447085.4 1520008.8 1344783.1 1364196.6 1275654 1481347.7 1470073 1494610 1340901.5 1303176.8 1247633.1 1506648.8 1463938.8 1232368.1 1229668.7 927531 852763 609525.1 804711.9 926967.3 809332.1 1283704.8 1348227.6 1488597.1 1542968 1423495.9 1457836.3 1351619.6 897757.3 1193420.8 1317226.7 1268303.1 1114037 1445842.6 1317148.4 1285033.4 1610699.5 1547731.5 1453409.3 1391418.3 1462410.9 1179861.5 1407855.7 1456407.1 1436975.9 1484018.5 1586982.8 1498956.8 1500377.6 1359265.6 1470654.8 1253504.6 1425109 1290963.2 1540540.8 971967 1609337.2 1851201.8 1441404.5 1423162.7 1382191.7 1437511.6 1445475.7 1405246.6 967371.6 910827.9 801748.1 849576 1019518.7 771841 1356162.9 1298990.4 1356620.3 920229.1 1610945.7 1397643.1 1664308.2 1496383.1 1478981.7 1299140.3 1472323.8 1584839.9 1413359.8 1428639.9 1090857.9 1420671.4 975723.9 1215754.6 1583694.2 1675703.9 1634040.4 1267363.1 984970.8 789534 1271865.3 1517959.9 1418306.3 1421793.6 1390275.3 1462590.3 1453247.1 1503959.6 1471091.4 1475897.8 1381803.7 1415582.6 909327.4 1491384.3 1500720.1 1505749.5 1389538.7 1407611 1333328.6 1513260.8 1031101.5 715877.9 655358.3 667003.9 876485.7 791197.8 1277035.4 1233689.8 1388563.4 1325497.6 1339312.7 1449878.9 1394961.8 1419747.2 1369302.1 1608076.9 1236044.5 1477139.1 1518687.8 1489659.4 1311674.9 1516362 1469107.8 1404461 1409217.9 1664663.5 943723.3 758930 1382647 1328086.7 1177506.5 1487339.6 1508592.3 1479170.6 1516474.5 1530301.5 1411323.8 1334165.1 806167.7 1457175.8 1818160.1 1760149.8 1494076.9 1426942.8 1537935.8 1300403.5 1320041.2 0 888894.2 798544.1 1314483.9 427.0491_187.4 - - - - - 427.0491 187.4 4 427.114_40.3 2827573 0 0 14997.9 7132763.4 5126125.1 6371993 5116173.8 11920424.3 7471716.2 14708344 13953056.8 6813498.7 11228663.8 10154481.2 10990028.5 9078279.2 9851239.5 11412353.1 5993627.1 6793738.4 9447453 6112966.7 15041468 2616994.1 0 0 8073779.2 7026139.6 14105939.8 10107564.5 5252390 8574602.7 6530524.6 14218923.4 6603294.4 15712340.2 2501617.6 17902539 10763169.9 11926411.4 14901251.8 9220556.5 5993038.8 8181874.1 6169881.2 9228925.7 15369978.3 0 41742.2 0 0 0 0 13667182.1 4574007.6 11923913.1 11304583.2 7867877 7173546.6 10691838.2 10365543.8 3405603.2 14060328.6 10650539.7 7612303.6 10219120.7 6472898.8 6639335 2426882.3 10438129.8 8175810.5 12605189.6 3627473.3 0 0 7401403 11597299 7257214.7 4862666.7 16953218.3 4146389.4 4290273.8 5225725.6 10253975.9 10408011.5 10108155.3 5045749.1 7866517.5 3430342.8 12156794.3 21606289.1 9688616.2 4653987.7 5473865 7465320.7 4682121.2 0 0 0 0 0 0 7194604.2 10257720.5 11334643.5 5768631.1 4131199.8 5507037.2 7517825.2 3457301.1 13074276.4 3622908.7 6696317.4 15213036 3793319.1 12887948.9 10676381.8 5392547.4 6884785.4 5772861.9 10753962.1 12262332 0 5531750.3 5224894.1 8035319.7 9925872.3 17201531.2 8870792.9 11200402.4 15393219.9 11212251.8 17891498.6 10399467.8 14588897.9 6501173.6 0 5952959.8 6828924 13164111.3 4347708.5 4862665 10122005.1 13794525.7 3879268.3 408513.1 0 0 914058.8 986243.6 2913816.9 8222084.1 8524186.6 9652085.2 11612392.4 9775424.6 13846010.2 11636818 5497887.6 13011518 12935591.2 4434994.1 7721564.7 17183196.3 12025694.7 6685587.6 13816509.3 9315995.6 8801504.6 5205617.1 10347886.3 13048916.2 372018.3 1596796.6 15313486.4 3282981.9 5181564.2 6185500.5 9573054.1 8202649.8 8691420.6 13876570.4 13432463.5 10493676.9 12695566.5 9010489.9 11116979.2 5098949.3 9246021.6 10865812.1 10809040 9507352.1 11754068.8 7207264.5 10044368 1861955.6 1955974.4 0 0 0 0 4417128.5 14646111 13127930.9 5073724.4 8123383.4 6114079.8 7736850.3 6421941.8 9594470.8 9781366.2 5741840.6 8354116.5 2708495.9 8352917.1 9189945.6 11122366.2 5149419.6 14150838.2 15416054.2 7821489.7 0 0 11362829.5 12446027.2 16640153.1 2875421.6 6530137.7 10655118.8 11551644.7 11409531 6960660.8 6418637.6 4541925 10305729.3 7763822.2 15315066.8 9589904.8 7801697.3 6306578.4 13268415.6 17170142 1305016.9 1432827.9 1318802.1 5641370.6 427.114_40.3 C09425 Eupachloroxin M-H Unique NA 427.114 40.3 2 427.1254_43.1 0 0 23156.6 0 359842 0 0 0 565535.2 134217.6 0 0 0 0 0 577246 0 409232.7 0 377155.5 0 0 0 854999.8 0 26276.4 29640 0 0 524716.7 0 0 0 0 0 0 0 0 955341.9 0 0 470045.8 537730.8 0 0 0 0 745338.6 268769.3 368257.2 165313.9 353356.9 0 347333.1 0 0 897943.2 0 0 0 0 0 0 0 0 0 0 0 186275.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385479.7 0 0 0 259182.1 0 0 0 0 0 0 0 260617.7 137517.1 207211.7 311229.6 29211.1 156936.3 0 0 0 0 147148.2 0 0 0 0 0 0 0 0 0 0 0 0 442897.2 0 0 403247.5 0 0 0 532186.4 508128.9 884788.5 0 0 0 692450.2 0 0 0 438383.2 0 0 0 715934.3 0 0 594032.7 593481.5 0 0 155512.4 218510.2 0 0 0 700940.9 207881.1 0 374909.3 0 709655 369259.3 0 685043.7 0 0 0 0 0 0 628046.9 0 479218 0 0 0 0 0 309230.2 0 96282.5 0 0 0 0 442157.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201316.5 0 0 0 0 604255.9 291480 0 0 0 0 1070606.8 349635.9 248647.8 0 0 0 165821.8 0 0 0 0 551175.3 0 156070.8 0 0 0 0 109755.9 0 0 0 0 0 0 0 310830.5 173537.2 403001 1337162.6 0 0 0 425986.9 0 0 0 116129.2 427.1254_43.1 C09784;C11659;C17000;C18375 Ipolamiide;10-Hydroxyloganin;Morroniside;Osaterone acetate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 427.1254 43.1 4;4;4;4 427.1326_47.1 6228572.2 1536220.2 2097868.3 2226839.2 14020966.5 7477720.5 5512007 10216422.9 17602397.4 20246435.6 8835276.3 15352234.1 6008924.8 19151381.7 8256751.4 20828395.3 18791257 19177113.4 34069442.9 13079572.4 17623580 10500839 5007910.9 18347261.4 4471464.9 1641810.4 1704552.2 24031591.7 9170478.8 8936135.7 21011845 10828377.8 3329355.2 16622536.1 34837727.9 2562398.4 18380541.3 4415887 25470214.8 9007866.8 16435901.1 16854683.4 7795823.8 12296405.6 22658167.9 9134352.3 20224659.8 22766113.2 2311306.5 2393016.7 1498970.2 2527197.4 2345207.1 2048496.1 19022691.6 4478426.7 12649029.6 12603873.5 13682653.2 10006263.1 20144691.3 12949896.9 3929136.2 20105423.9 22099577.4 8529514.4 14847261.8 6327048.1 13232621.7 5282667.7 11937635.2 4253071.3 10799041.9 15307181.1 2404030.1 2542660 3937176.3 11700700.5 15466135.3 12416235.7 35839015.9 11423008.4 4121016.3 11928090.3 29221666.7 14805540 26645769.2 4314031.3 11092243.2 4672081.4 23792461.1 37103823.3 17536965.8 15735787.1 12708900.5 15935123.5 17483272.6 3003777.7 3055424.5 2914154.7 737917.7 871838.6 950798.3 8294854.3 32221890.3 32344210.6 13412034.7 7226342.2 1370380.9 10592941.7 16400330.8 17450546 17844206.2 9445466.5 18280030.4 6133698 12144535.2 5163929.5 9523780.9 17885633.4 14557908.6 5992661.1 15383362 1139021 17130295.3 15765264.4 14996890.6 12660939.3 15604303.2 9955148.9 33794513.4 14193814.6 9244557 22841165.3 31769608.8 12832509.5 13043979.6 0 16713192.8 1379264.2 17904358.6 7620915.1 12726191.6 6960845.6 20420694.6 15304916.4 2353776.8 2515865.1 914919 1665184.2 2101182.4 2944216.1 32347876.3 7398800.6 9942697.6 8637932.8 17368002.7 29229204.8 24625343.4 11058759.9 27799225.1 15415293.6 10004974.5 10024245.5 15705161.3 20568745.7 5406249.2 6350521.1 10249667 15807781.7 7465841.9 15211626.4 28834737.2 1588839.1 2521147.3 7882762.4 9918655.7 11592522.3 7761357.7 10999510.8 10459885.2 11342818.3 6678724.5 7113409.6 17695393.7 12327743.8 17328018.4 16965017 6567809.3 7949944.6 13540153.2 10440609 41347213.1 20325325.2 13168216.7 10840845.5 4303469.4 4347219.3 1578016.5 1692816 2217081.9 1981824.7 4251049.6 17630229 11976255 4903975.5 9689536.2 15856305.3 13551809.1 20026414 14591567.2 14759048.4 8390677.9 13918047.3 6219796.1 11134640.1 16641171.2 35677008.9 10170641.7 12348872.3 27704075.7 9875417.6 1375590.5 1562045.6 15023182 11295152 19334349.7 6776821.6 6545023 18400340.1 34332037.8 17676040.7 12978295.1 6581914.3 0 11329274.5 9172400.6 13233004.5 27101899.3 16605840.5 3850977.9 18768872.7 27006632.5 3009793.7 2841364.5 3106445.8 7666645.4 427.1326_47.1 C07662;C18375 Sparfloxacin;cis-5-Amino-1-cyclopropyl-7-(35-dimethyl-1-piperazinyl)-68-difluoro-14-dihydro-4-oxo-3-quinolinecarboxylic acid;Osaterone acetate M+Cl;M+Na-2H Multiple InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N;NA 427.1326 47.1 4;4 427.1929_186.8 291943.4 241328.9 137489.8 137394.8 301054.5 0 0 0 0 109462.7 809087.3 93464.6 93580.6 0 100835.9 0 114759.7 149084.5 0 134851.8 149953.2 0 114072.8 0 111971.4 108879 0 0 91580.9 801222.5 96895 146501.5 177143.4 108715.3 154606.5 0 143009 78309.6 89454.9 105473.6 120483.7 133656.6 0 220485 229342.9 192895.3 245087.2 255779.5 0 80335.5 297122.8 455167.5 0 206776.7 0 149716.9 151695.2 204471 216746.5 163107 119525 0 140339 131434.4 0 270757.6 151362.2 139905.1 134993.1 0 0 0 105377.6 0 449874.3 0 211438.2 0 119440.2 181511.1 0 170295.9 0 148155.6 73684.7 103932.3 0 103772.4 234416.5 76795.2 0 0 0 200982.2 0 93467.1 0 0 0 277870.7 222199.5 0 104304.9 0 0 0 0 90236.3 0 111367.6 85331.3 0 0 178139.9 742007.9 0 0 0 147568.9 141961.3 0 0 248096.2 210906.2 220118 115808.8 172292.9 145679.1 0 90592 95751.6 0 98561.4 0 0 0 0 0 73688.3 546843.2 155872.6 0 172025.2 193489.7 75698.2 0 0 85045.1 188746.7 0 111840.1 108312.9 0 299209.3 0 0 0 0 0 139847.3 0 102633.4 88001.2 119034.2 832284.9 242563.7 0 0 264713.2 135195.1 0 123681.5 86111.6 0 0 0 284637.8 0 0 85822.5 0 0 0 125979.9 92986.4 0 0 126772.3 0 184848.4 358843.8 0 0 93126.2 0 64047.9 0 0 150504.5 167688 0 0 0 0 0 126296.7 0 0 0 209618.3 0 59868.3 0 0 0 0 0 0 0 116955.3 44837.5 0 56887.1 0 0 0 542957.6 0 0 0 0 0 0 0 0 0 79789 0 446933.4 0 0 0 0 0 0 0 0 427.1929_186.8 C15432 Flurogestone acetate;9alpha-Fluoro-11-hydroxy17alpha-acetoxyprogesterone;9-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione 17-acetate M+Na-2H Unique NA 427.1929 186.8 4 427.1949_47.1 427357.1 0 0 77570 569737.8 0 0 0 591414.9 64950.7 1646189.5 925012.7 304483.7 0 476906.1 0 192787.2 175562.1 0 299570.9 664433.4 0 635754.9 365701.2 1009753 0 0 858659.1 0 1055896.5 754808.3 1054416.5 376706.8 273666 0 620957.3 1148712.5 0 0 284771 241331 544549.6 18873 0 64125.9 486931.2 128729.8 17913.8 0 0 194926.6 0 0 0 0 904536.1 1286722.3 0 56530.3 423814.9 244562.1 782971 751591.7 661236.6 0 0 301961.1 292266.7 0 0 233631.1 0 0 0 0 0 128653.2 0 562794.6 0 0 0 0 457396.2 16927.8 356584.3 0 0 929398.2 0 0 0 0 544461 0 34094.1 0 0 0 0 0 0 0 439537.5 0 0 0 208663.5 0 179917.3 519494.6 0 459094.5 311643.5 0 328325.2 0 497612.6 247000.2 350016.8 0 660266.8 452818.4 0 0 0 866667.8 268280.6 0 0 2463794.9 0 0 452776.2 0 277623.4 0 0 399806.7 684123.4 341020.4 429241.9 464742 0 0 0 331013.6 298687.9 535024.9 1305687.7 535041.1 0 0 32451.6 987203 629554.1 0 431825.7 0 157643.2 434442.3 148698.7 168275.3 440282.4 0 0 0 0 290358.4 458606.4 562842.7 0 151946.9 370702.6 0 0 0 0 704501.9 1912969 0 467310.4 424949.7 0 0 174657.2 0 43879.6 445757.8 0 606031.6 246433.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413269.5 367876.5 1145398.1 0 0 0 0 0 0 0 157993 0 0 0 0 943831.9 814470.2 0 0 0 0 0 0 0 0 0 347831 0 204290.2 179960.5 0 0 0 0 0 402143.9 0 427.1949_47.1 - - - - - 427.1949 47.1 4 427.2105_61.8 0 0 305430.4 0 0 0 0 266229.2 0 0 0 0 0 329740.9 0 0 0 0 245976.3 0 0 0 0 0 249450.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380521.8 0 0 0 0 0 0 100137.3 0 0 255695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738718.8 0 0 0 0 0 0 0 0 182189 0 243789.3 0 0 0 0 0 171150.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154066.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119072.5 123943.1 0 0 0 152949.2 0 0 0 0 0 0 120042.9 0 0 0 0 0 0 3082030.8 0 45675.8 154497.2 490554.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2113302.1 129508.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20191.8 137802.1 0 0 0 0 0 727445.6 298094.3 87372 889256.4 0 0 0 0 0 0 0 0 0 0 0 0 0 9272.7 0 0 0 0 0 429727.3 558448.1 0 378147 0 926151 0 0 0 0 311349.3 0 0 0 0 0 0 0 0 0 660675 644668.2 0 0 427.2105_61.8 C06536;C08765;C09468;C13810;C13812;C13813;C13814 Harmaline;Glycinoeclepin A;Gradolide;Clavulone I;Claviridenone d;Clavulone II;Clavulone III;Clavulone IV 2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N;InChIKey=XOLYVYHBERHQBZ-BCJNETPTNA-N;NA;NA;NA;NA;NA 427.2105 61.8 4;4;4;4;4;4;4 427.2159_46.6 4451155.4 4224011.5 3515620.8 3385478.8 16180238.7 3896378.4 2000910.9 11527118.3 3368666.2 4049204.1 7614177.9 8324188.6 6155873.9 2186330.8 2348795.6 3577716.3 15065812.2 20255572.6 8810274.1 4583641.9 3852165.1 1637809.7 1801834.3 15375755.8 1809514.4 3665650.1 3400264.9 6769497.6 1549365.9 7495973 16664580.9 12098435.1 4009970.7 3650958.3 4310968.3 3349665.7 15566710.1 1710522.9 8793185.4 9079671.7 2944455.6 9119894.6 2314100.9 4500700.4 4654656.3 4762485.1 3872978.2 7797097.7 3633427.1 3307502.6 5039729.7 6911859.4 4510146.1 4581544.8 6163886.1 2949982.8 7105259.1 7280450 2812821.9 14460794.2 10994884.8 4395415.1 2596122.2 7104276.8 11871864.6 5312331.1 3180711 3669309.5 3004231 1870870.7 3978559.2 7520478.2 1664886.8 3334956.7 4936861.8 5489269.7 6498618 2000427.4 7135428.9 3766820.5 5823209.3 3424280.9 3564837.8 19418927.5 1817782.5 3039317 1391211 3425415.9 16435868.2 1786527.1 7546633.4 5749525.1 5745974.5 3443908.5 20197399 7993577.3 6902730.6 5048628.3 4601707.3 7950405.7 4827051.3 3029804.5 2851253 5485909.4 3189387.4 2852757.5 16377872.1 2245484.5 4232698.1 3072369.1 8536818.7 4664497.8 9520547.9 1954599.2 4302489 2321542.7 6984131.7 11144435.1 2997099.1 3167225.7 20402194 13665046.4 8323488.3 2741008.7 5782485.4 2354482.6 3487567.6 7045290.6 3473339.6 2998971.7 3731390 5572501.8 7557753.5 6286318.9 3190658.1 5110815.8 16162716.7 0 3204386.2 4659968.1 9760103.5 2872456.8 17795373.8 5609293.1 11880741.3 2689948.3 3752764 3984813.1 5132673.5 5774623.7 3635110.4 3460406.7 6801131.2 5527714 3458323.2 2551431.7 2093883.9 19506997.8 13411537 2856308.3 3456582.5 9459036.5 4668315.7 2422871.2 10281349.6 4514517.1 1947381.4 9298319.2 2053089.1 2691153.4 2227546.5 1572790.9 3220351.2 3385043.4 3521995.7 2662783.9 5158392.7 2914759.9 7670999.3 5857005.6 3046118.6 3248257.1 8954801.7 2747904.1 18631653.7 8051819.3 11465332.4 1788324.9 7069421.3 2529618.5 8875763.6 7220978.6 10687390 21133339.9 8458282.8 5747847.1 5175730.9 5180169.3 5638663 4469137.5 2894193.9 2905586.7 6247957.1 16820306.8 2562402.1 6665351.5 9458027.3 15601656.5 9786734.8 10454002.6 4751076.8 4875698.8 7560800.5 4851280.8 11595912.3 2448871.9 11431272.5 1772675.6 331020.8 2561377.8 4992911.2 9724768.5 2605683.4 1998587.1 14823208.8 9759491.1 1247923.2 11946725.1 3147920.8 779398 2330393.3 1106275.5 413239.6 3077983.1 0 2244643.5 7015499.6 12004475.3 14211035.7 12942628.3 3635126 6452127.6 4742798.9 2870310.6 2708550 5025001.4 4573620.1 427.2159_46.6 C06536;C08765;C09468;C13810;C13812;C13813;C13814 Harmaline;Glycinoeclepin A;Gradolide;Clavulone I;Claviridenone d;Clavulone II;Clavulone III;Clavulone IV 2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N;InChIKey=XOLYVYHBERHQBZ-BCJNETPTNA-N;NA;NA;NA;NA;NA 427.2159 46.6 4;4;4;4;4;4;4 427.234_269.1 296026.7 766359.5 0 263397.1 535612.7 622840.1 523853 527807.7 704907.4 344896.7 483239 400586.3 390383.6 702428.1 737860.2 622827.3 447743.9 708436.9 0 867292 5075930.4 296206.5 436522.2 413792.2 363058.8 859265.5 881936.2 805317.7 572939.1 419773.7 394855.8 406554.7 0 0 585025.5 0 0 0 545601.4 0 276305.4 101890.5 0 205764.7 0 257664.8 0 167332.2 0 0 423623.6 342397 0 0 254351 174608 1511412 174254.9 0 169859.6 224088.9 281232.7 170709 155593.1 0 0 210194.4 338289.7 0 0 181261.1 358128.2 0 0 0 0 166010.1 0 0 0 0 0 1743816.2 327750.2 0 221733.4 0 214983.9 0 2130543.3 276280.4 0 170319 0 0 3079697.6 2197503.6 0 0 0 498194.8 0 0 325753.4 0 0 0 0 0 0 564462.3 0 0 0 0 0 0 201018.9 0 2277.8 0 1325830.7 0 0 0 0 335488.3 0 0 0 288007.8 0 0 0 0 525788.1 0 0 0 0 2021292.9 0 459612.6 241173.8 0 0 0 0 0 267798.3 0 0 381761 295720.9 0 638314 0 0 0 291990.5 418475.5 578227.3 0 0 0 0 0 0 266358.7 201706.8 0 0 2137765.6 0 0 0 3717710.6 310632.1 0 962784.1 0 0 279645.2 0 0 0 0 365230.4 248417.4 0 231816.9 0 0 0 0 296515.3 0 0 247182 0 0 0 0 0 109294 1910129 0 0 0 0 1077844.9 0 952194.2 0 0 285035.8 0 0 0 2380095.6 0 0 0 0 0 0 0 69421.8 0 415177.1 0 0 0 0 0 0 9390 0 0 0 59380.6 0 0 0 0 0 0 427.234_269.1 C10011 Nummularine F M-H Unique InChIKey=BZZQDUJJXJCFBF-BMRADRMJNA-N 427.234 269.1 3 427.254_258.4 5556010.9 3842254.1 5299853.7 3331203.2 4977546.3 2768857.5 3185779.8 2931111.4 3561400.9 3852964.8 3200642 2500827.5 2629216.1 2294491.8 2141544.7 7199442.5 4221654 3442485.4 2831807.4 11112387.3 2932171 1899443.4 1773199.3 3890218.7 4272650.2 4418840.2 2991824.8 2426401.3 5234515.8 6131481.9 4402077 3148827.6 2680928.8 4137230.9 3740103.2 2998480.8 4936641.9 3479142.6 3859175.9 4770019 1025166.5 3501836.9 4319438.7 4501975.3 4925960 2533324.4 5150170.8 2415612.8 4731048.9 6981510.2 3524202.7 3802076.6 5153718.1 4762418.5 4801970.4 2581454 5944383.8 5505111.9 2822503.7 3208762.5 4213227.8 3529606.8 1933114.4 2652641.2 3171431 6388729.6 1508084.5 3187103.1 2932420.3 5365839 3155232.6 4076219 1638379 3811170.9 5001838.4 4949752 1105301.2 2319866.2 5055849.6 4481320.2 3137151.6 3200373 4892034.9 2654902.6 3246632.4 1287019.5 3749520.5 5337496.4 3174287.4 3564948.6 2421213.7 4725451.9 3827397.6 3168821.9 4580862.2 4283080.8 9785402 4599484.9 4062839.3 3942796.3 3660403.2 2981627.6 2344376.1 2091178.4 5733234.2 2956600.5 4317939.8 3491643.4 5183089 4711964.4 3061381.9 2879402.2 9276616.1 2081543.7 8430091.3 2007262 5579408.9 4633672.2 4766385 3506300 1970744.6 6060070.1 3706443.3 3520864.9 6734107.8 5537272.3 4078584.7 2855271.3 3840558.1 3994027.2 2856734.6 4659555.3 6872443.5 4077871.8 4355489.3 2379901.9 3986846.4 0 3679949.9 4443009.2 3713084.6 3483485.8 1567232.5 1914640.3 7081671.6 2968672.3 3081077.8 3171284.8 2618319.2 2635975.2 4340822 3676441.2 1596100.8 1336029.2 5012546.5 3498322.6 2735395.6 4003404.9 4992908.6 4581333.7 2279687.6 2817548.3 3027048.5 5887371.2 4690511.1 6785203.9 5190060.8 5531964.6 1808244.7 1886011 4036422.9 959909.3 2382919.3 4451044.7 4897119.3 2660377.5 4843023.1 2853145.8 7009431.3 3445235.2 2172696.6 2930130.8 3746376.7 6230497.9 6014470.9 4123854 4545069.8 1580318.5 3156566.9 7031077.9 867861.2 3942612.1 4359610.4 7579709.5 5905846.2 5074812.9 4615624.2 4669973.3 3559789.5 2961670.5 3444830.7 3362942.2 4838943.1 7101304.2 1894477 3430602.3 3940194.4 2979787.3 3030960.6 2205376.2 1842952.7 2475965.4 4160432 2282261.1 3316458.3 2103806.5 8665469.9 3659327.8 4942514.5 2721253 7804983.7 4598166.7 3689536.1 6060754.2 5157969.7 5294439.6 6396839 3281405.6 5193435.2 2638278.9 4778413.6 4451205 2717486.9 5123439.4 0 3187420.7 1506188.8 6500046.6 3223737.3 4058736.7 943828.7 5857781.2 4057755.2 5057194.7 3877301.6 3623411 2306828.2 427.254_258.4 C01909 Dethiobiotin;Desthiobiotin 2M-H Unique InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N 427.254 258.4 4 427.2611_258.7 0 0 6686655.8 967185.1 2321331.6 0 0 2947252.2 0 0 0 5049172.7 0 0 0 0 0 0 0 7243839.4 2862838.9 1377001 0 3370365.3 0 0 0 1817466.2 0 0 0 956258.9 0 5729946.4 0 2203581.6 4968804.8 0 0 4708280.8 983319.3 965481.4 0 2263495.4 0 1757226.1 0 0 0 0 6295174.3 0 0 0 3976498.8 1750993.3 0 4412828.1 0 1686744.4 6277284.4 2620533 2057429.6 2082886.4 0 3195858 1308523.7 0 0 0 2405741.4 3993534 0 0 0 0 0 0 2749605.6 0 0 0 0 0 0 929118.1 8667627.4 0 3318452 0 914744.7 0 3648099.2 0 0 0 0 0 0 0 0 0 24124.8 821408.9 7901527.1 0 0 0 0 4684374 0 1792544 0 3410009.7 0 1937938.8 4069250.8 0 0 3211349.6 0 0 5268434.3 0 0 0 0 0 5716549.2 3617122.6 0 0 0 0 0 0 6179508.1 0 3875497.8 0 0 0 0 0 0 0 0 0 1288269.8 0 0 0 2797142.1 0 0 0 4116757.3 8338850.3 0 0 0 0 0 0 0 0 4160503.2 0 0 0 0 0 0 0 0 0 919256.3 0 0 0 0 0 0 0 0 4330961.8 0 0 0 0 0 0 0 3066941.9 0 0 0 0 0 0 0 0 0 0 995149.1 0 2741050.3 0 0 0 1997587.5 0 1975261.9 0 0 3971429.3 0 3133827.2 0 609357.8 0 4726487.6 0 0 0 3492253.6 0 0 0 0 6480408.9 0 0 0 0 0 934957.5 5028399.6 6534200.6 0 0 0 0 0 0 0 0 427.2611_258.7 C19798 44-Diapolycopenedial M-H Unique NA 427.2611 258.7 3 427.2641_179.4 0 0 0 303613.4 0 0 0 231770.6 0 0 0 510090.4 322723.6 0 0 0 0 0 0 0 0 421293.1 0 478123.1 0 0 0 238940.4 0 0 385825.7 256653.8 0 0 0 468991.2 412711.1 0 0 428629.3 577335.7 505899.9 0 375651.2 0 527435.8 0 248152.7 0 0 0 0 0 305735.5 341045.3 320203.7 350771.7 333292.8 378394 308660.4 378123.2 445801.2 283726.5 956778.9 0 274813.8 327711.4 272213.8 0 469945.2 377930.8 388880 320208.1 464274.4 523008.7 312373.8 706530.6 511427.9 298801.7 521885.9 0 409934.5 600588.9 454117.4 0 341064.6 0 276215.3 928605.7 401066.4 388370.2 0 359481.3 530058 443081.2 347181.5 518587 0 0 318586.5 499622.6 0 326079.2 521373.1 0 497755.4 388991.8 531616.5 0 621152.9 319642.3 459289.1 0 111841.1 0 399435.8 777966.3 451185.8 600284.4 330870.2 0 245151.6 274750.1 0 272341 352774.1 541625.1 372517.9 581930.4 477096.5 430637.1 0 469526 569938.7 290934.4 127140 377570.3 371028.8 558496.7 692471.6 233581.9 517219.7 151266 416001.3 0 315641.8 502334.5 0 346634.4 131228.4 349178.3 0 346293.2 455346.6 287433.9 613682.4 375998.6 0 462777.2 387995.6 227631.5 447413.4 550213.1 357727.6 651916.2 282986.8 608487.8 384746.9 0 269234.6 474717.8 468934.9 404696.2 770306.9 404926.7 0 320315 384821.3 578988.6 558799.7 71495 131051.8 570532.5 0 445086.9 431459.7 0 376464.2 566061.8 491832.7 240827.4 450623.6 0 293262.1 352145.9 544922.3 376955.6 0 569450.3 328477.3 285413.1 0 0 0 325467.6 260837.6 202243.8 488795.3 521017.3 242010.3 643966.2 507282.5 727211.6 580082 445451.6 441688.9 458840.9 263006.8 0 553953.9 509467 707563.4 299677.5 0 0 518478.8 472841.7 294891.1 522778.7 464288.5 387966.4 0 409039.6 304350.6 225844.7 375208.2 628202.3 507036.3 637278.1 501517.1 491116.3 561649.8 350760.9 12531.9 120668.8 440924.3 361409.1 427.2641_179.4 C19798 44-Diapolycopenedial M-H Unique NA 427.2641 179.4 3 427.2852_163.8 0 0 0 120466.1 94428.3 0 0 360351.7 121596.3 131979.7 312519.7 0 77354.4 0 0 0 91970.3 284018.1 0 0 219113.3 88462.5 0 0 0 0 0 0 0 68991.7 109482.7 142418.8 0 0 0 120327.4 0 0 0 88480.1 101366.5 57245.1 0 0 0 0 0 112594.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160468.5 0 0 0 0 0 0 39073.7 0 0 0 0 0 0 0 85655.5 0 0 0 0 0 0 154403.4 0 0 147633.7 0 0 0 0 0 0 147100.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102961.4 0 0 0 0 0 96021.7 0 0 0 331245.8 0 0 97715.5 0 140753.8 0 0 0 0 0 0 182785.3 0 0 0 0 0 0 0 0 0 265670.4 0 0 68681.2 0 88076.8 145784.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94742 0 0 0 0 0 0 65410.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293997.3 0 0 0 0 0 0 0 0 0 0 0 0 0 427.2852_163.8 C08148;C19900 Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;12-epi-Scalaradial M-H;M-H Multiple NA;NA 427.2852 163.8 3;3 427.3063_260.3 1784407.3 0 1809190.2 1436005.1 0 1634283.3 507051.9 566486.9 0 0 2360986.2 0 0 0 0 0 0 0 0 2316299.8 0 757430 413273.6 0 0 1489723.4 1241864.1 134231 0 2402666.4 0 444671.5 0 0 657612.6 0 0 0 0 0 629039.2 0 0 2426679.1 0 1281508.3 0 426024.4 1433189.6 1368920.7 0 0 0 1482342.2 582172.8 562545.5 0 0 388918.1 0 0 624896.2 0 2307262.7 0 0 637175.8 0 0 0 916459.1 0 0 0 1798241.4 0 1270758.5 0 417015 0 0 0 0 2947337.3 0 1711336.2 0 0 0 0 0 0 0 0 0 355709.2 1616162.5 0 1264563.6 0 0 0 1132147.9 0 0 0 0 0 0 0 0 0 0 0 0 0 364180.1 603489.6 0 0 0 0 0 1512628.3 0 2284815.7 0 0 0 2446075.5 862730.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2003641.2 1123352.6 1251393.4 0 757718.6 2659375.2 1739991.4 0 185516.6 0 0 0 0 0 0 0 1238143.2 0 0 0 0 0 1825172 1321195.4 0 0 0 0 1009946.8 1653174.8 0 0 0 0 0 0 0 1119298.5 0 0 0 0 0 0 0 701393.1 0 0 0 0 0 1424789.1 0 199504.5 0 569480.6 1078630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1013040.1 1206751.3 0 2220809.1 0 0 0 2470680 0 0 0 0 0 0 0 0 0 0 544611.7 0 0 1989462.2 986950.2 0 563507.1 427.3063_260.3 - - - - - 427.3063 260.3 4 427.6535_18.9 0 1985260.9 398734.8 912027.9 730903.5 99955.3 974366.8 1444158 989015.2 111652.4 111420.4 624379.3 377006.3 154730.9 1395292.4 772701 1008178.8 92358.5 82835.9 1441209.6 496252.7 205650.2 88659.3 1271357.4 335732 221996.8 0 98761.3 0 1780766.6 133752.5 323055.9 665629.8 87360.6 0 779240 1395214.8 472180.9 1329763.3 1449780.2 804673 115661.8 362787.3 164852.2 77277.8 846645.5 91836.9 133255.9 1129741.4 374286.1 0 0 0 0 92899.3 318221.2 582658.5 942313.7 220582.8 394008 140629.5 601991.2 103796.2 525034.6 0 516733.7 679380 79096.3 338717.3 88737.4 0 99422 2122904.7 104726.1 0 0 428933.9 962886.9 547074.5 320998.2 189844.7 109201 405301.4 886232.1 1259644.3 627825.8 776377.8 636961.5 2657740.7 431441.9 834941.9 368759.4 1203199.6 675235.1 1713819.2 504243 1625830.7 0 0 0 0 0 0 702472.6 1106373.6 0 144305 706777.2 264300.2 1401823.7 721191.5 75163.1 757137.7 172723.7 515071.9 1642747.1 0 856210.2 148347 1466411.8 0 194575 793973.8 0 1509795.5 283889.7 0 377123.2 0 706630.6 1375524.4 0 0 1085099.8 388881.7 1651090.2 0 0 1155183.7 1462804.8 174595.8 1150999.1 989058.3 91911.4 774784.1 599773 0 0 0 0 728427.7 333947.6 242730.5 1008361.3 0 398873.6 730190.3 335245 573065.3 244327.4 615252.6 648319.2 568165.9 635622.3 486116.8 1028060 905866.6 546589.9 142192.3 952493 448495 458358.8 1309090.5 110962.7 121397.9 512183.2 939004.8 575538 415719 535438.6 160841.6 912971.3 1527295.1 389584.7 127251.1 1983848.7 115487.3 317080.1 119040.9 198718.4 107527.9 158235.2 408481 2318405.6 142929.7 1105277.7 0 0 2704516.9 0 0 0 103506.9 1003378.8 806537.3 919461.4 520745.2 532075.6 871311.6 1123741.7 378141.2 1236080.1 125037.2 1477127.2 117565.8 1259260.9 635396.6 531149.8 847307.8 107729.1 359166.7 538933.7 0 0 1233993.7 37582.3 146342.2 3172081.5 65466.1 1191467.8 543977.1 599461.9 830022 728117.7 0 792499.6 53357.2 519778.2 447944.5 850639.4 93813.7 792476.1 74445.9 445084.9 0 55919.5 700003.2 427.6535_18.9 - - - - - 427.6535 18.9 4 427.8105_29.8 1868426.1 3602341.8 3742026 1527972.8 2904703.9 2866883 2652637.4 1597571.3 2601770.7 2539995.8 4318085.4 2190966.4 2609501.8 2646734.6 2568890.7 4134079.6 1651507.2 1877311.1 2623741.1 2551653.5 2974053.7 3198074.4 3278994.4 2547902.8 2824752.5 3378435.4 2428541.3 3357411.6 1361535.6 2522550 2277142.8 3614539.2 3990005.2 2798438.8 3027891.9 2164595.1 2721529.6 2581868.9 1753518.8 1986384.3 3642587.8 2484896.3 2696709.5 2788241.6 3369033.4 2072595.7 1693947.1 2965520.5 2888563.4 4006300.4 1595829.4 957919.3 2030633.5 4872010.2 2410669.9 2669285.8 2148908.7 2625294.6 2868221.1 2398333.9 2475447.9 2623815.1 2757943.5 2767010.3 3081594 2545651 2304438.8 2262157 3019572.6 4480817.4 2600324 2352604.2 2589414.8 2872543.1 937007.2 2132079.7 2192694.7 2706809.8 2686648.4 2319661.3 3536467.7 2078106.3 1639542.9 2657886.7 2493853.9 3323504.1 2934823.5 2542237.2 2292358.7 2967260 3114393 2723663.2 3770168.9 2904143.5 2474139.4 2785309.4 2545955 3902163.2 4777001 1942866.2 2426960.1 4721190.9 5017217 2138665.8 2829451.1 2167115.1 2335595.2 2501648.4 3054316.5 2616296.5 2449200.3 2429194.1 2383025.9 2351039.5 2062904.6 2462307.7 2225985.8 2227334.6 2418751 2508965.2 2369070.1 2383826.3 2615655.1 3232938 2685066.9 2549112.3 2122768.3 2749747.3 2649226.1 2327883.2 2394547.1 2472991.9 2587044.7 2660620.4 2336430.7 3223488.7 2814614.4 0 2286831.6 2623353.9 2726310.5 2508809.2 2574000.7 2441079.7 2800680.3 3594895.8 4714537.3 5530955.2 1852923.6 2125805.5 3044349.8 1595383.2 2470137.7 2234740 3124449.9 2415670.8 2294708.6 2387232.1 1970317.6 2378980.2 2726512.8 2470482.5 2494877.7 2476010.6 2808404.6 3210821.1 2612301.1 2476640.2 3024383.3 2382881.7 2368024.4 2920075.2 2639751.3 4671346.8 2928848.6 2672886.9 2769209.2 2887065.1 2660152.6 2927085.5 2675247.1 2634055.8 2309278.2 2892887.4 2069935.8 2630174.3 2786374 2322613 2759079.7 2447811.1 2387589 1960623.3 2384123.5 2476593.2 2660451.2 3328189.7 5423297.5 5818657 1572200.2 946986 3276679.4 5076145.4 2400319 2672793.3 2151743.3 2646243.2 2580808 2434194.6 3740923.4 2217801.6 2166380.5 2607187.6 3321309.7 2713291.7 2159465.9 2728670.9 2315001.3 2645080.3 1974647.5 2472830.8 3032993.8 2771583.5 3581281.6 2042401.6 2673085.4 2431345 2906144.9 2174599.4 2636481.9 1999993.7 2741961.9 2137195.9 2797658 2695108.1 0 3372820.3 2902478.3 2877848.3 3444010.7 2911854.4 2847389.3 2549771.3 3120128.5 5258856.9 927494.1 2888095.2 3247187 427.8105_29.8 - - - - - 427.8105 29.8 4 427.9561_47.5 0 4709690.7 2095813.2 1686303.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504348.4 1244492.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2654067 1971469.5 3126561.4 4492443.4 1617495.7 1352962.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1610178.6 1126179.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1618300 1163841.5 2144880.1 2625241.7 1052656.4 1040751.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2160956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751645.5 1048464.4 1693403.5 2929118.4 1172292.6 975211.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1495261.9 1981625.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2113564 1382492.7 3450580.7 2653699.6 1228855.1 1147757.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425943.8 967185.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2554459 1672116.1 3361089 0 427.9561_47.5 - - - - - 427.9561 47.5 4 428.1166_40.5 0 0 0 0 1067625.5 555580.1 798301.3 578547.1 1386789.9 1091973.9 1220279 1931618.1 770785.3 1772225.7 1228811.5 1697517.7 1324749.8 1431104.7 1195315.5 946350.6 1020444.6 1315308 512318.3 2421689.8 158946.2 0 0 820712.4 868016.3 2363484.8 1158035 706923 1438931.4 918742.4 2494738.5 1197915.4 2335286.6 365635 2626518.4 1321075.1 1861524 2420730.7 582949.9 572254.7 1041305.5 815132.9 1416142.5 2244145.1 0 0 0 0 0 0 1989371.4 573720.9 1606882.5 1192248.4 1179673.5 898385.9 1479281.3 1001396.7 0 2143002.7 1352092.4 1175230.7 1210598.1 535975.5 1090075.4 0 1630484.9 1348152.7 1632942.4 335258.9 0 0 1143492.3 1403617.5 1080678.7 611078.2 2579653.5 660721.2 631991.6 814431.1 1344403.9 1607912.6 1630044.3 582743.2 1041513.2 0 1378180.2 3332269.5 1285108.2 0 462714.6 786275.6 542738.4 0 0 0 0 0 0 875216.7 1158885.3 1582752.2 827376.8 453290.3 928601.9 1186488.9 466017.1 2069970.6 521444.4 1134220 2403925.7 378591.8 2064070.9 1893951.2 715382.3 709123.1 597534.3 1106233.3 1925486.9 0 805607.7 822629.5 1514981.5 1543440.7 2812220.6 1276697.9 1701546.9 1799865.5 1738631.9 2030561.2 1497593.9 2160959.4 1051939.8 0 621226.2 1237016.3 2108855.2 621593.4 391509.4 869634.4 1618762.3 505113.7 0 0 0 0 0 0 1438540.4 1275476.7 861573.3 645636.9 1627800.7 1270307.7 1967140.7 355268.9 1895123.4 1389820.7 467468.1 1067061.9 2999029 919481.3 395944.3 978431.5 1547645.5 1441886.2 571806.5 1419699.6 2108691 0 0 2650447.5 3523.7 818524 634612.5 1183664.5 697956.8 1398456.7 1839599.7 278156.6 1559588.4 1471508.3 1134757.8 1834780.7 522342.6 1538383.3 1730589.6 1469560.2 1174709.8 1403844.6 1184216.7 1555636.5 0 0 0 0 0 0 0 2002819.4 1996336.2 0 1068945.8 924820.1 972495.1 1015051 1146171.4 1051161.9 0 1167026.6 0 1122728.6 681861.3 1573870.4 478884.9 2001229.5 2421535.2 763185.9 0 0 1594026.9 349784.3 2401412.7 0 712651.1 1438801.2 1495356 1482219.4 1022748.9 231604.6 0 1491845.1 734128.4 277592.6 648379.5 1168012.1 0 2089763.6 2485525.2 0 0 0 0 428.1166_40.5 C09425 Eupachloroxin M_[-0] Unique NA 428.1166 40.5 2 428.1355_46.1 1117562.4 0 380669.7 218633 2639858.2 1171249.2 897307.7 1888191.7 3422314.6 3963602.6 2637248.7 3049278.2 861873.1 3575859.2 1742296.3 3891977.1 3427200 3614650.1 6832612.9 2462482.7 3344982.9 1678843.5 1203509.9 3306791.1 696251.7 182801.9 562472.2 4660161.8 1821728.9 1296566 4001496.3 1964266.9 0 3200855.8 6708693.4 0 3547056.5 623038.5 5062694 1960929.6 2858466.9 3038822.5 2135041.8 2851478.1 4401723.4 1543113.9 3916315.6 4294897.6 176963.4 151990.9 0 0 0 0 3266130.4 405306.1 2067808.9 2383977 2353607.8 1617110.2 3657754.4 2179977.1 177552.6 3444464.7 4424804.4 1280086.1 2479830.5 946607.5 2168546.1 585753.7 1989553.3 0 1655619.1 2726457.1 293846.5 0 0 1778569.1 2642862.2 2148873.5 6812844.4 1859639 634870.7 2035504.3 5547272.5 2408935.8 5107595.8 461217.3 1915691.9 517646.7 4823833.7 6988086 3236888.8 3249726.7 2348668 3120176.9 3076197.9 0 0 0 0 0 186029.4 1410539.9 6203829.8 6138070.8 2394901 1312672.9 0 1900179.4 3204761.6 3107766.5 3533681.2 1697196.5 3401517.7 1233719.7 1958501.3 379662.6 1794159.2 3791095.6 2893680.9 1155969.9 2675789.4 0 3314077.5 2920597.5 2677823.3 2247359.7 2752022.8 1667992.4 6649083.9 2869746.5 1764320.6 5010127 6001032 2344192.7 2569266.1 0 3307751.7 0 3329288.6 1306482.3 2644130.2 1789915.2 4298522.1 3096719.5 156429.6 157303.3 103592.1 0 286268.9 537284.3 5899753.1 1336116.1 3417992.1 2528132.8 3284026.7 5672047.5 4864784.2 2321517 5279298 3306518.3 1954267.4 1881070.4 2818382.7 5328276.1 1122085.5 1476125.3 2006424.3 3064346.9 1431807.1 2891865.5 5538703.7 233540.6 320509.5 1325191.5 2027611.2 2240380.6 1366238.9 2194752.2 2348548.8 2241811.3 1088042.6 2028674.4 3240120.3 2631920.8 3522347.3 3167628.1 1517819.1 1590548.6 2481873.1 1950711.9 7913419.4 4100772.7 2785038.8 2203065.5 681149.5 781521.6 303755.9 0 261258.3 242551.8 636002 3194250.2 2139691.4 740208.6 1715612.9 2980773.3 2664483.2 3215316.4 2620345.3 3097086.6 1687374.7 2438943.4 1060777.9 2056953.6 3603773.8 7496309.4 2052362.9 2312598.3 5136015.4 1923175.6 0 0 2817586.1 3301751.1 3653546.4 1199997.4 1175762.6 3427310.3 6729586.1 3105320.7 2503938 1345968.4 0 1961230 2039102.6 4310703.5 4713738 3197074.1 1347210.9 3308777.3 4965877.4 249644.8 260685.3 263137.2 1801223.4 428.1355_46.1 C00982;C07168 Renilla luciferin;Trifluoperazine M+Na-2H;M+Na-2H Multiple NA;InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N 428.1355 46.1 4;4 428.222_67 0 658205.8 795589.3 629868.7 3761705.6 2044829 359770 2403766.2 1093611.2 1727182.7 1352398 1791770.4 1262892 0 542333.9 723392.9 3286932.4 4926323.9 3093776 784882.6 615199.2 948230.8 182906.2 3466030.2 555668.5 541072.9 437702.9 2179708.7 1221756.1 1539763.7 3868073.7 2713599.1 2315626.2 492845.3 618528.7 1024634.9 4303185 694025.8 1715208.8 2010222 601095.7 2663753.4 1137354.7 991151.2 1431532.8 1853258.4 792219.5 1645289.4 589025.7 429371 724095.5 1182498.3 272333.9 624936.9 1985146.8 642427.6 1352327.8 1759163.2 749874 3157198 2451770.1 1023025.6 0 1265633.9 2516245.8 2839047.8 0 937685.4 754168 1106411.8 899651.5 4299017 318745.8 2291138.7 771367.8 618903.9 1909803.6 0 1340553.2 846304.4 1294621.6 541859.4 999406.9 3916953.1 319122.7 515684.8 459721.7 0 4367937.1 955291.9 1453556 807578.2 1196292.1 1278059.8 4242697.7 1525624.8 1867127.9 733822.7 464193.1 1327885.5 853272.6 458041.1 437216.9 1003347.3 991724.8 925131.4 3805599.9 1591268.9 1129998 1003613.2 2240845.9 876378 2629762.4 574212 1163696.7 1296945.1 2597370.8 2736014.2 1367728.4 805600 4827307 3239102.5 864437.6 151826 843054.5 825029.2 1438710.2 1597630.9 618555.3 535158.5 202748.2 2818332.1 2614476.2 1644414.6 701395.2 1728797.2 3656078 0 849511.5 1035879.6 1416762 2034984.8 4599453 856777.5 1844900.6 594448.7 652388.3 792746.6 831306.8 1111259 366408.8 590159.8 1718421.8 1253429.5 989077.4 561313.7 693861.8 4362504.7 3743624.6 1310055.7 862291.4 1830193.2 630479.8 644324.7 2850574.6 3195940.9 649950.9 1544068.2 859225.5 676658.6 0 635007.8 492709.9 0 833595.6 430144.2 893705.7 0 2703693.9 1202412 1373660.3 803793.6 2064199.6 1023463.3 4481522.5 931252.8 2893768.6 893024.7 1726311.2 760087 1620333.5 1105519.9 2359401.8 4972067.8 2307017.7 1067422.1 724114.4 853765.5 1182439.1 699365.8 459994.1 804503.2 1705715.4 4185040.8 0 830841 2501191.1 3748687.3 2251035.3 2266903 1055099.6 431373.6 2017246.5 981738.6 3046021.7 347433.3 2864370.8 1164838.6 0 798540.1 1272471.6 3026825.6 534891.5 659278.6 3281490.3 2520478.1 108444.1 2814045.9 679530.1 165811.1 969342.4 402746.8 0 681167.6 0 564440.1 1386902.1 2580703.8 3149538.9 3554741.5 750228.7 1348854.3 826652.1 436857.2 617311 942226.7 839089 428.222_67 - - - - - 428.222 67 4 428.2435_185.6 0 731456.6 864624.4 901709.3 0 0 0 0 0 0 1069792.8 0 0 0 0 0 0 0 446310.5 0 0 0 0 562286.8 0 940438.9 947096 89118.9 0 913115.6 0 0 428243.1 0 0 474667.3 415634.3 0 0 0 0 0 0 0 0 0 0 0 646373.9 613564.8 1016829.2 1159848.1 781140.2 791293.7 0 0 0 0 0 0 0 346655.1 0 0 0 0 0 0 0 0 255935.8 0 0 0 770918 848499.8 0 0 0 0 335244.9 0 0 0 0 0 0 0 0 0 0 388920.7 0 0 0 0 0 527407.8 508599.4 928770.6 1115411.8 694770.8 674787.7 0 0 0 0 0 0 0 0 0 0 0 423336.1 0 674683.7 759852.9 0 0 0 622472 0 534226.2 0 0 0 0 0 0 0 129941.8 0 0 0 246578 0 0 0 0 0 0 0 0 0 0 621738.8 553140.7 582097.2 768712.3 650124.5 576614.3 0 565875.9 0 0 0 0 0 0 0 0 0 0 700891.4 0 0 0 211328.2 0 0 0 0 578646.3 558835.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697428.5 0 260971.7 541372.3 516013.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800947.9 666138.7 0 0 597156.2 0 0 0 0 0 0 0 0 0 0 0 316568.5 0 0 0 0 0 502667.2 1093428.6 0 428.2435_185.6 C08666;C08701;C12023 Cammaconine;Columbiananine;Norerythrostachaldine;Undecylprodigiosin;2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;NA 428.2435 185.6 4;4;4 428.2551_258.2 679122.4 570382.1 537047.1 533544.3 491215.3 650921.5 260464.4 366372.5 1221974.9 640720.3 1298959.7 989930.4 1558099 0 0 547928.2 463701.5 351345.4 360956.9 427208 256185.9 0 0 300540.8 1068354.2 1097316.1 380628.9 0 276745.4 356748.1 3459039.3 667583.3 3673267.7 0 0 236915.9 601701.2 1236953.5 0 590411.8 0 372461.9 504116.3 1459570.2 2462679.5 384060.5 415961.9 0 407473.8 279594.7 370558.6 400211.2 404785.2 2769613.8 820673.5 0 345484.4 563183.4 0 0 309517.4 292968.5 0 0 0 708874.3 0 202706.5 0 0 0 2802687.8 0 1686345.6 672493.2 304750.6 0 0 0 0 449209.5 0 297757.4 252687.6 0 0 0 0 336130.3 326673.7 0 0 0 0 988803.8 0 993164.8 286756.1 938180.7 524378.9 126912.1 0 121515.3 0 1305303.1 1068405.3 1800450.1 411586.9 990074.9 489912.3 167648.8 1465552.9 518191.4 2194370.5 2477012.7 1251765.2 800981.1 740143 632635.4 505239.7 0 965001.8 0 278956 3105372.6 861944.4 103560.1 59355.7 831511.7 1277836.4 0 344539.9 1392555.2 329963.4 0 1833739.5 720845.3 0 969484 661856.6 483007.9 98743.2 0 0 1045163 197961.3 0 126467.7 280494.9 815552.4 542301.9 280617.5 0 0 718533.6 0 258964.6 880365.2 587833 927757.9 522325 198982.6 65339.9 1565769.7 1277563.5 1224812.2 1267784 3350308.1 0 245485.1 471773.3 2297702.5 0 344026 2192618.2 733472.8 1532248.5 386661.3 1162873 70879.6 211916.6 419570.2 251753.9 1008200.9 1387430 316007.7 548050.2 0 715332.6 2416184.7 0 624520 517740.4 954071.4 489901.2 145203.2 153468.9 170891.3 0 357760.1 472626.2 386271.2 3165203.2 642343.3 0 1059752.9 621995.6 448487.4 443892.3 185479.5 500481.1 0 986356.1 0 392499.9 993579.3 1967521.3 318904 324354.2 0 2224156.8 785818.9 973647.3 740899.2 996623.3 988207.4 196035.3 8408.3 1523269.4 0 1537078.1 112230.7 801247.5 1289527.7 0 1842845 0 1271591.3 331114 788361 0 1532269.9 511822.9 428421.4 725106 647365.3 229182.9 428.2551_258.2 C00494 Sisomicin;Antibiotic 6640;Dehydrogentamicin Cla;Rickamicin M-H2O-H Unique NA 428.2551 258.2 4 428.2651_201.2 365216 330505 325414.1 252774.5 320232.1 381308.2 314736.9 328978.3 1013237.3 312279.5 191532.8 658452.9 371951.6 697214.5 401140.6 0 343063.8 600442 454492.4 540497.6 332027.6 593394 421806.2 311499.6 645512.4 337200.1 353506.7 604189.5 849102.8 260160.9 529614.4 456974 295341.6 443208.9 601622.7 395036.3 280410.9 435219 0 429159.7 97348.3 97428.5 295172.7 379647.1 63089.4 145465.9 0 0 0 511392.4 0 0 210900.4 961286.7 363671.4 0 0 0 459533.1 410182.3 301431.8 260996.5 0 0 0 437899.7 0 428781 520713.2 385795.5 0 422379 0 427249.2 317752.7 0 0 0 0 614505.3 0 217785.6 0 0 0 0 0 0 0 271016 0 0 0 0 282499.7 0 333595 95314.7 0 0 0 0 0 0 373720.1 155176 0 393599 0 0 168830.8 0 594301.7 312145.7 567286.1 117951.6 170966.2 0 358123.1 427602.8 267912.5 527774.2 0 0 271019 0 506462.8 0 0 0 0 269544.2 372609 287983.5 505000.6 954211.8 391869.2 0 555434.2 0 192813 570779.9 0 0 221084 248063.5 244622.5 0 0 0 0 0 294858.7 382763.2 703858.6 1030791.7 0 429865.9 377061.2 337673.3 396317.3 304356.3 266122 0 413766.1 416837.4 290419.7 502351.1 0 206244 0 159316.8 340418.4 0 0 0 0 510950.3 515771.3 0 207793.7 647794.5 252488.9 138326.6 348131.4 0 279809.4 350374.1 242653.5 461064.2 677975.9 359528.6 222735.6 0 275292.5 379506.8 0 0 0 401037.6 0 0 0 0 0 0 424990.1 759632.2 223451.2 438933.6 248065.6 0 280115.5 0 403700.6 0 151830.6 289400 0 576486.2 0 401111.7 150166.3 0 233702.7 361554.6 0 0 0 0 321605 0 0 439877.2 0 768823.5 424188.4 0 435183 230093.3 0 0 0 0 0 0 0 428.2651_201.2 - - - - - 428.2651 201.2 4 428.2652_119.3 0 61441.6 161023.7 109844.7 46862.4 294187.8 91313.5 91093.2 194913.1 377131.9 151268.4 113563.9 43563.1 0 74938.6 0 82792.2 141810.5 160194.2 112658.9 182499.6 452008.8 118497.2 183547.9 125132.2 124486.3 105514.9 115437.4 522820.8 134005.5 130239 93647 139510.8 109827.3 125732.9 141751.4 225803.5 113113.2 0 164641.1 104068.1 155170.6 59536.7 144273.9 125507.4 189536.6 0 0 0 0 0 0 108719.9 170924.7 296697 0 27652.9 0 0 128789.5 50434.7 205184 0 0 0 174000.7 0 61714.4 0 170502.9 0 189251.2 0 172362 142787.2 0 0 0 0 0 0 23530.6 0 0 0 0 0 0 178767.2 143959.6 0 0 0 0 0 0 0 195146 0 0 0 0 0 0 160014 80500.7 0 80973.9 0 353866.1 96267.4 35407.6 327761.7 117230 81874.8 147334.9 162932 0 63928.7 177813.7 8472.8 145045.7 0 0 0 0 57434.1 0 0 0 0 376147 142126.8 63934 0 284261.2 118251 0 213772.6 0 84854.6 296395.8 0 0 86359.7 149263 165524.9 0 0 0 0 0 143204.2 0 207214.2 0 0 0 66592.6 115208.9 107473.8 0 82.2 0 244580.7 448822.6 0 0 0 26854.9 0 65463.3 0 0 0 0 0 0 273755.9 0 144806.1 149270.7 130471.5 0 110721.9 0 121983.5 150696.1 0 0 0 0 262573.1 0 179742.2 0 0 0 0 0 0 0 0 0 0 0 54393.4 92130.3 159679.2 0 242786 0 304891.1 0 0 0 296134.9 214166.9 0 0 0 87463.2 0 0 21796.6 119766.1 0 0 0 0 120362.7 0 0 0 0 176933.9 0 0 127051.2 76176.9 0 0 0 0 0 0 0 428.2652_119.3 - - - - - 428.2652 119.3 4 428.3011_186.2 245148.7 715115.2 233356.3 378762.5 319660 671651.4 715701.9 92363.9 791849.1 1491030.8 289597 338810.1 217208.2 212259.3 435230.3 299786.4 173045.5 626416.9 1092743.6 354735.3 961325.6 786794.1 1260272.6 112428.4 346763.7 283944.7 243268 719248.7 815217.4 408193.9 313738.7 46803 796811.5 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1440813.6 1480309.3 1455301.2 1333232.3 1421610.1 1330179.5 1288823.1 1206885 1317163.7 1282865.5 1361765.4 1374044.7 1463580.2 1318932.4 1370858.6 1343423.5 1327553.7 1325854 1231725.2 1286359.7 1196371.1 1329885.2 1332343.5 1331407.2 1435194.2 1335976.5 1262461.3 1351424.9 1393606.7 1332755.2 1142254.4 1430423.2 1116214.1 1347634.2 1300679.1 1382372.4 1225435.9 1317747.2 1073627.8 1280854.4 1263014.6 1256990.9 1332086.3 428.8736_196.9 - - - - - 428.8736 196.9 4 428.9604_25.6 5129570.9 8348316.5 1359068 2115347.4 4108551.9 4543301.8 3588950.8 4899243.4 3311344.1 4013654.6 2993516.9 2507303.4 4764531 1809094.9 5133323.8 2850210.8 3582722.7 4947603.7 2932120.9 4219538.2 2737964 3084779.9 3317961.8 2501492.2 2607420.1 5213050.9 3730341.6 1468176.1 4486151.3 5182328.3 2450048.5 5582736.5 2612152.5 1395726.4 2615360.4 2150697.1 2534169 1719801.2 4276495.2 4820305.6 2561950.7 2955531.4 2416223 3439543.5 2774671.5 2745832.5 3833681.6 4425677.4 4160439.6 1115811.6 6824639.8 2997949.8 624478.5 673197.3 3814557.8 2555326.2 3909533.9 4221298.8 4111054.2 4559309.7 4829096.3 1686292.6 3401603.9 4153075.3 4364559.7 1394371 5191604.5 1796950.8 3638912.9 3747489.1 2936828.5 3371361.7 4301940.5 2208424 1856422.6 2919023.5 4116318 3952827.9 5292954.5 2663011 6083762.1 4308917.9 3196422.6 4729196.8 2297550.7 3248887.3 2277672.7 2709545.1 6224680.7 1426302.5 3101211.9 7358968.2 3196477.8 1389599.3 3443189.2 3768697.3 3031573.6 4096356.6 4163891.4 5573197 3998132.1 3369238.4 3854653.9 2033411 4818681.3 5705286.9 4891375.7 7387966.6 3734030.5 2974058.8 3101168.3 4600185.5 4406518.7 2445943.4 2824424.6 3008130.2 2795406.1 2879080.6 5255509.6 2260178.4 4110961.1 1508374 4152106.6 2360477 3613676.9 6769664.2 1976352.9 3792491.7 3673169.2 2824839.1 2832695.3 2658253.3 3488531 3814045.7 3111822.1 1768954.3 3203080.4 0 2658484.1 3130084.4 4116961.3 3218838 4187868.3 4152125.1 5350460.5 6080986 1751876.9 2033819.5 3504051 5848405 2167554.3 2734987.5 5964984.7 2688328.2 3435478.7 3519227.4 3208295.7 3600751.5 4948414.3 3438634.2 2602705.8 6633426.2 2570472.6 2595640.6 2651748.6 1946161 2724722 2868858 2040577.9 2560502.7 3385394.9 3008877.4 3040824.7 3073620.3 2035679.4 2637405.7 2579364.3 3530191.2 2995547 2800644.7 2786096.7 1936945.2 3408202.8 2961950.9 4650631.2 4519404.4 2076422.2 6527088 2486602.8 3782891.1 4988805.1 4051822.7 6084821.6 6218592.7 3202057.7 1683538 2282955.6 1889038.1 7586073.5 7900071.6 3573591.5 3081915.5 3008365 3260813.3 993308.5 3742704.6 3007609 2417811.3 3157913.3 2716377.5 4103684.5 3380217.9 2277673.6 3469282.2 2756959.4 2053509.6 3618594.8 2333893 2013668.9 2264980.4 5322812.7 3967964.3 2715850.2 2399623.4 5352436.1 4738402.3 3164440.4 3977374.3 3408599 6626715.4 3501713.5 5469051.9 1716520.2 2095596.6 0 3206283 4619271.5 4398298.3 4006777.6 2644102.1 2687832.7 3460554 6029519.6 1438166.3 1078017.3 3599041.7 5792446.8 428.9604_25.6 - - - - - 428.9604 25.6 4 428.9818_30.7 0 0 6775359.8 4114820.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5404664.2 5791265.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3859995.6 4742165 9311480 8509482.3 6972399.3 8818797.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5578906.7 5714036.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5611718.5 5395000.2 3936193.2 5590379.8 6395363.4 5333962.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4574662.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9330003.5 8611250.8 9005434.9 4200275.3 7408058.4 4596900.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6758380.8 5727128.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9725993.3 9085181.1 4538587.9 3248172.9 5686677.9 5918182.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6557586.4 7044184.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6867394.8 8123770.7 9722374.3 0 428.9818_30.7 C17111;C17112 Caespitol;Isocaespitol M-H;M-H Multiple NA;NA 428.9818 30.7 2;2 429.0933_78.8 0 2995545.2 3310203.9 3691277.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3745225.4 4428688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4220468.3 4770104.7 4317315.6 4025832.3 3766589.6 4326297.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4724971.6 5167248.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3329237.9 4018519.2 3877366.7 3484580.5 3746074.9 4140746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4156875.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4469832.6 5152153.9 4932172.1 3749770.1 4666217.1 3640864.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4386880.3 3408439.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5368750.1 4746250.5 3791707.2 3292326.2 4717155.4 4067030.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4695156.2 4614595.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4458071.4 4448278.3 3694321.5 0 429.0933_78.8 C08994;C09172;C11373 Aloesin;Podolactone B;Temocaprilat;RS 5139 M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 429.0933 78.8 4;4;4 429.1143_80 0 6255874 7950164.4 7222875.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8124403.2 8028805 0 0 0 0 0 0 0 0 0 0 0 0 0 2496998.4 0 0 0 0 0 0 0 7260220.4 7708790.6 5999379.9 5191918.2 6493486.2 7411048.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6794015.3 7011760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7972792.5 7591211.3 6202646.6 4592716 6294255.5 7526876.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8095878.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8164404.7 8533544.3 6259294.8 4874282.9 7320871.2 7448100.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7661776.4 8545762.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9016814.6 9359988.2 5130565.5 4616545.5 8305167.6 8780065.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7791247.9 8362041.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8388244.2 9006336.8 5134736.7 0 429.1143_80 C07593;C10076;C10417 Rotenone;Macluraxanthone;3-Hydroxyblancoxanthone;Deguelin M+Cl;M+Cl;M+Cl Multiple InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;NA;NA 429.1143 80 4;4;4 429.1284_46.9 1599878 2866888.2 0 98676.9 4633017.5 2095691.7 1468941.3 3167927.5 5376602.9 7051913.4 2375616.4 4725241.2 1368835.8 6361504.1 2290400 6865118.6 6208344.2 6450112.9 11719782.7 4175537.2 5692005.2 2898059.2 1166738.4 6055625.7 999290.2 0 0 8291280.6 2592709.1 2368693.5 7290831.4 3349978.4 369512.5 5510303.5 11587825.1 196026.1 6226925.3 986971.2 8936352.6 2459632.6 5414132.7 5389678.8 2076736.9 3888137.6 8021878.1 2764493.9 6790526 7860499.3 0 0 0 0 0 0 6313587.5 1092699.6 4125742.7 4070326.3 4465235.3 3116131.9 6899701.9 4137713.9 829581.8 6536725.2 7353237.3 2603871.3 4970255.5 1731043 4284290.3 1379945.2 3884330.2 888777.4 3200852.4 5021181.1 0 907264.6 884039.5 3564020.2 5070041.6 4062475.9 12001864.6 3770316.1 1081562.4 3863017.2 10246762 4480377.2 8740208.2 1032409.6 3397406.2 1118444.3 7962275.1 12857461.6 5783614.2 5422828.2 4271368.1 5309670.5 5763292.4 0 472002.6 0 189956 0 0 2739033.5 11464983.8 11054368.7 4644357.3 2481204.3 316630.2 3869102.2 5988609.6 5983032.1 6386907.6 3162657.1 6089723.6 2094117.5 4196040.6 1447647.7 3098576.5 6259649.4 5295909.3 2038482 5086776.9 293221.5 5921378.2 5394415.6 5329908 4388679.1 5146920.7 3450791.6 11860645.3 4593508 3160931.8 7532066 10915711.5 4356166.6 4452591.6 0 5830230.6 379891.6 6252493 2637604 4430499.6 2467437.3 7051356.9 5299947.5 554797 601793.6 188727.1 696173.1 815919.1 940688.3 12346275.3 2830144.8 3716307.4 3205283.6 6183197.1 10182269.7 8414613 3958932.7 9705454.8 5419446.7 3753314.8 3616739.5 5477703.6 7201812.2 1940619.3 2242139.2 3703497.9 5555409.1 2817588.5 5370349.3 9644400.9 737900 942972.2 2785775.3 3706423.8 4133866.4 3015727.6 3997171.3 3720102.8 4016274.2 2473384 2522267 6193362.5 4399945.8 6236819.8 5944952 2492450.5 2846855.3 4681496.2 3680621 14078197.2 7165058.5 4703175.2 3880816.9 1634269.3 1706086.2 731214.4 203745.6 0 189088 1104048.6 5898715 4053215.8 1462200.4 3142707 5379646 4753632.5 6512097.7 4951756.3 5009083.8 2845289.6 4730742.4 2176845.9 3810977.5 5628412.7 12333568.5 3368179.5 4140576.8 9440805.5 3079916.1 0 0 5083860.1 3571861.2 6539304.4 2123588 2013893.4 6331274.5 12063826.1 5952245.1 4339914.9 2012735.6 0 3689178.2 3149087.7 4261374.8 8839018.3 5578093.8 1006873.4 6291924.1 9289614.3 0 512597.2 637541.6 2366350.5 429.1284_46.9 C08764;C09799 Glaucarubolone;Specionin M+Cl;M+Cl Multiple NA;NA 429.1284 46.9 4;4 429.1588_41.9 1893313.2 1913932.3 1627001.1 1597583.1 3401222.4 2148441.3 2477631.4 2064723.3 4695769.7 2847616.3 4269636.5 5455805.5 2205566.6 4052112.5 3374771.4 3432866.4 3568255.4 3614748 4005894 2618540.9 2724749 3981599.7 2113301.1 4498523.9 1089701.4 1350891.2 1193460.4 2670330.8 4408558.6 4342066.5 3650711.9 2063478.2 2273021.9 2424474 8922894.2 1977597.3 4619230.2 963148 6535030.1 2452096.4 2690624.8 4918836.5 2332216.8 2037335.5 2539150.3 2278049.8 3595829.2 5562685.8 1428220.1 1037345.5 2165106.4 2253200.4 1719488.2 1822496.8 4551168.4 1196301.5 4409983.6 4540382.5 3211446.4 2900784.9 5259619.2 3055110.4 1224759 5037664.5 5406299.8 3650667.7 4740403.5 2896923.5 3637812.6 1259774 2970581.6 2824873 4704052.7 1642350.3 1939631.5 2041984.2 2590506.1 5663433.5 2311955.7 1986784.3 6812931 2381199.5 2186038.4 1538042.6 3375125.2 4510410.3 2844900.2 1436804 3037241.2 798392 4607875.6 6006193.9 2561017.5 1433298.3 1580375.7 3019023.7 1455365.9 1140142.2 1505650.8 2293379.4 1967116.6 1788233.4 1202843.9 3207071.4 5254765.7 4503474.4 2943484.4 1684387.4 2061015.4 3478686.4 1811367.4 5008187.6 1593873.9 2306323.1 6790953.2 1776408.7 3787660.5 2917144.2 1925243.8 1588329.2 1778066.1 3950571 3720409 1231348.3 2166138.7 1307878.8 4951675.3 3222179.7 5220417.3 3271698.3 3818402.9 4685229.1 4544228.2 6526322.6 3518404.7 4107005.9 2630923.9 1679062.7 1992362.6 2178933.2 5230061.4 1747030.1 1595687.3 3739191 5916307.6 1628509.8 1573276.5 1418717 1929771.1 2264964.8 763943.5 873156.3 1251656.5 2487474.7 3753823.5 2423351 2273437.2 3994401.4 2633689.7 1797965.3 4814472.4 4780567.4 598894.2 1472467.1 4096643.1 6500777.5 1961906.1 5583511 2827878.4 2913780.5 1300617.9 3089389.6 4006413.7 1275580.3 934567.9 4746130.5 850374.3 2130236.6 2128191.1 4070264.2 2162184.5 3208346.9 5000629.8 5190643.5 4484602.5 4469399 3923857.2 3429405.9 2146757 3451815.7 4537826.4 4423440.5 3871623.8 4835404.5 2509032.7 4040717 1276224.2 935655.2 2367653.6 2562086.6 1919234.7 2075744.3 1698384.1 5532148.5 5946373 1717717.6 3229670.7 2923300 3128464.1 661920.7 4080843.2 3757600.5 2485222.5 3758777.9 776960.4 3468144.6 3663606.6 4030269.6 1586634.6 4710464 5806313.7 3234184 1138213.2 1376208.9 4304420.6 4852826.8 4542190 576872.8 1816766.3 3504606.3 4147746.5 3301803.3 2423832.9 1827668.4 0 3363143.4 2370059.6 6108707.3 699200.8 2583542.5 2053003.5 4571289.1 5105196.9 0 1349771.5 2001301.4 1354886.9 429.1588_41.9 C10884 Sesartemin M-H Unique InChIKey=DHWUVPPRBIJJKS-UHFFFAOYNA-N 429.1588 41.9 3 429.1924_164.7 0 0 142249.2 181847.5 0 343488.7 0 136155.3 0 65751.2 0 0 0 0 97388.4 0 0 64498.1 140462.5 78926.8 64792.4 0 43339 0 229053.7 295232.3 197341.7 131078 0 0 95084.5 111133.7 0 0 0 0 0 27852.7 0 0 0 0 0 60051.9 0 0 0 0 335260.7 222001.8 0 0 380641.2 329815.6 104586.4 0 178878.8 0 0 0 0 21971.3 0 152636.5 0 130223.1 0 76614 0 170124.9 0 0 0 0 269030.3 162329.8 374094.3 0 73862.1 0 142836 0 129371.8 249509.4 91848 80148.4 191445.6 123534 59005.2 107420.2 81379 0 49607.7 143562.1 0 143812.6 82205.8 0 103750.8 0 0 0 353593.1 101706.9 0 21212.6 74178.3 111323.3 104155.7 143862.5 0 143857 13084.8 240728.3 154704 0 22430.9 90313.5 106323 206826.5 134651.6 278279.4 163674.5 409080.4 46489.1 26655.5 134088.5 113284.1 15393.1 0 0 0 150113.8 112494.4 81775 171044.1 193068.3 0 182488.2 143783.3 210945.8 29737.1 127365.4 0 122412 148009.6 145330.9 404211.4 0 0 264485.9 160179.4 238383.4 135706.4 63975.9 127048.2 139403.8 425431.6 75014.6 101668.9 176545.5 126578.3 0 146068.4 267602.6 137316.4 0 34306.4 145444.8 215232.9 81951.8 9337.8 91333.8 124277.8 239975.3 58796.6 0 216826.9 69893.6 236057.5 42385.1 42751.5 0 23210.4 0 0 0 73283 90002.8 0 0 0 103186.5 0 235945.4 0 395795.2 0 0 0 277472.5 283104.5 0 0 136002 76140.3 151374.9 0 21923.2 126701.2 130279.1 0 0 0 0 0 27904.9 99806.2 360795.8 83724.6 98032.8 0 180054 343420.1 0 23696 148662.2 0 50698.9 0 67649.3 104351.9 0 161128.2 0 159064.1 0 105573.6 156950.6 32445.4 0 22347.3 188219.6 256480.2 316724.5 0 0 429.1924_164.7 C09123 Athamantin M-H Unique NA 429.1924 164.7 3 429.1945_40.2 0 0 0 753934 582546 615097.7 0 417290.9 1617283.9 411975.8 1172291.7 1905534.1 369874.3 0 122322.6 0 974081.3 395588.5 1098888.8 0 1626446.8 0 632042.8 1725318.2 425349.8 0 0 429065.3 0 0 835365 1295821.3 2004810.3 0 1282403.3 1596496.6 1403768.6 1141704.9 2203030.7 1527608.2 919581.1 1276971.8 0 0 1336557.2 1587497.6 0 1574920.6 0 0 0 0 770316.3 0 1722095.3 0 1456884.1 0 0 519268.2 0 784637.2 0 844337.4 0 1306749 0 0 0 525334.1 0 0 0 0 1356068.5 1058864.6 466493.9 0 1077048.6 0 1120410.9 0 3548991.6 0 1086260.4 599982.4 914158.5 2271498.6 710891.9 705905.5 0 0 1568563 1004027.5 1000137 810769.2 488436.7 0 0 0 0 0 0 0 0 1148282.4 753617.6 415654.6 1106715.4 1403592.4 0 0 680951.1 1001450.6 1578561 0 1095059.4 225765.8 457229.9 943156 2457511.8 468200.8 1131597.8 0 0 248008.8 2308334.3 783993.2 1427797.8 692407.4 0 0 966304.8 910497.4 917503.4 0 1264601.6 0 0 956358 1833607.3 1199162.2 2002904.6 0 1576977.3 438168.4 1702537.8 922755.2 0 0 0 0 1705013.8 924987 1336909.9 226728.2 1470566.1 1230933.2 888701.2 807905.7 1360199.9 1089751.3 0 719574.5 1123843.4 1120178.5 0 234600.9 704905.1 1110769 662155.7 845180.7 626899.9 892459.8 0 1421248.8 502650.3 381087.9 592674.2 2676391 565650.3 259567.6 0 1317730.8 1673122.3 0 1496347.9 1017498.6 260956.7 0 1125851.9 0 3083880.4 1298315.4 898579.8 2397323.4 917799.1 0 0 0 0 142586.8 0 0 825665.1 669474.5 488608.6 0 1442381.7 1650912 1543234.6 0 884189.3 909824.5 559395.8 0 1601550.1 2495113.2 605820.5 769003.7 1415444.3 0 114713.5 0 0 1125511.4 1093173.2 0 723714.3 0 2091876.7 820975.6 1273803.3 457527 0 546261.6 780988.4 2130670.2 2257951.4 747744.2 0 1358112.4 1448407 0 196207.2 0 0 429.1945_40.2 C09123 Athamantin M-H Unique NA 429.1945 40.2 3 429.2116_46.1 0 0 0 0 606889.2 0 0 502498.6 0 0 736158.2 0 0 0 0 0 798284 909552 615249.4 0 0 0 0 621125.4 0 0 0 443786.6 0 372025.2 1064030.9 206141.6 0 0 0 0 1394823.5 0 0 0 0 0 0 0 0 591386 261030.4 0 0 0 0 0 0 0 0 0 0 0 0 345355.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230636.9 0 0 0 0 0 0 550517 0 0 0 0 526540 0 0 0 0 0 683761.3 0 0 0 0 0 0 0 0 0 0 0 913139.2 0 0 0 0 0 0 498949.3 0 0 302638.4 516860.5 0 0 779525 758836.9 0 0 0 0 0 0 0 0 0 0 141261.4 0 0 0 523955.7 94075.5 0 0 621274 0 1239597.2 0 0 0 0 0 0 0 0 0 0 0 0 498964.5 0 1175195.4 620046.9 0 0 0 0 0 1048820.7 0 0 238813.2 0 0 0 0 0 0 0 196488.4 0 0 293258.7 0 0 0 0 0 609941.2 0 0 0 337444.6 0 0 0 0 1249292.1 292779.7 0 0 0 0 0 0 0 0 0 0 0 241186.3 0 0 0 0 0 769351.2 192113.7 0 0 805051.1 0 0 0 0 0 0 0 406435.6 0 0 564335.8 0 1561950 0 0 0 0 0 0 0 373268.2 0 828349 0 0 0 0 0 439491.4 0 429.2116_46.1 C13639;C17858 dl-Methylephedrine hydrochloride;Atractyloside A 2M-H;M-H2O-H Multiple InChIKey=FMCGSUUBYTWNDP-UHFFFAOYSA-N;NA 429.2116 46.1 4;4 429.2285_104.3 0 0 50183.4 84852.9 0 311093.3 0 0 122572.8 75043.6 0 0 0 0 0 0 0 0 180707.6 0 0 0 0 0 0 66741 65585.7 132453.1 98818.9 0 0 0 210147.8 0 0 162486.6 179006.8 101880.5 0 0 0 219502 178073.4 0 39400.7 167359.3 0 0 0 0 0 0 0 79295.8 0 0 0 0 0 0 0 0 0 0 0 227948.4 0 0 0 0 0 0 0 158429.5 92089.4 0 0 0 0 0 0 0 0 0 0 0 0 0 113456.1 0 115927.8 0 0 0 0 0 90096.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70803.1 49394.3 0 0 0 0 0 0 0 184127.4 0 0 0 0 0 145330 0 61985.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228263.3 0 0 234386.2 0 0 0 0 0 0 0 0 0 80795.8 0 187749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52723.3 141086.2 0 78151.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110564.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146735.5 0 429.2285_104.3 C15425 21-Hydroxypregn-4-ene-320-dione hydrogen succinate;21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-320-dione;11-Deoxycorticosterone hydrogen succinate M-H Unique NA 429.2285 104.3 3 429.2482_186.8 0 521735.9 424881 486279.6 0 0 0 0 0 0 537336.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420790.8 728948 285718 0 629618.4 0 0 839317.6 0 0 730530.7 209790.9 0 0 0 0 0 0 0 0 127017.4 0 0 289663.6 0 858833.7 564348.2 511452.8 402779.1 0 0 0 0 0 0 0 612603.8 0 0 0 0 0 0 0 0 614437.3 0 0 0 446924.3 456934.5 0 0 0 0 462541.6 0 0 0 0 0 0 0 0 0 0 430136.7 0 381220.9 0 0 0 558434.3 256133.2 0 571264 0 0 0 0 0 0 0 0 0 0 0 0 0 380506.1 0 419865.3 574701.7 0 0 0 639147.6 0 0 0 0 0 0 0 0 378142.5 0 0 0 0 0 739460.4 0 0 0 579017.6 0 437112.9 257259.7 0 0 240875 233450.9 368100.9 0 0 0 0 178478.5 0 0 0 0 0 0 343783 167376.4 0 0 137430.6 281165.2 0 1071596.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91068.5 2626780.2 0 1382109.3 0 0 0 0 0 0 492678 332643.6 0 0 0 0 67062.3 0 0 0 0 0 0 0 897906.5 0 0 0 0 0 0 0 0 0 0 0 1219572.3 1462774.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100159 0 818341.4 429.2482_186.8 - - - - - 429.2482 186.8 4 429.2611_90.3 0 0 0 0 0 177322.8 0 586650.1 0 0 0 0 0 0 0 0 0 0 0 0 0 128102.2 0 5818.2 241212.6 0 0 0 53534.7 0 0 921602.2 0 0 0 0 0 44604 0 0 0 0 0 0 0 72800.4 0 0 0 0 0 0 0 0 18270.3 0 0 11727 0 351036.6 52794.4 947229.1 0 178902.7 428331.4 0 97786.6 0 0 0 1685033.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61017.8 0 0 1282631.5 0 388628 0 241948.8 0 0 0 0 0 0 0 0 0 0 0 0 54059.8 0 0 0 0 0 115045.1 0 0 0 0 0 0 0 365689.4 208025.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170835 0 76070.7 0 0 0 0 0 0 0 482101.8 0 0 0 91531.2 0 0 0 0 57494.4 0 0 0 2788.9 0 0 0 36282.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91353.2 0 0 960276.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1668902.1 0 0 0 0 0 52660.1 36297.3 0 22675.9 0 0 141315 0 0 13526.1 0 0 0 0 79590.5 0 0 0 480377 68782.9 0 0 70581.6 0 0 0 0 0 0 429.2611_90.3 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 429.2611 90.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2 429.2644_248.2 0 0 0 0 230543 170054.6 0 503106.8 0 0 0 0 0 0 0 485616.1 0 2286557.7 5473008.5 0 0 0 0 0 1411935.2 0 0 0 0 957677.3 0 1990657.7 2072304.4 0 0 0 1024169.3 0 0 0 1476732.6 1243204.4 0 1035018.4 0 0 877512 0 0 0 0 0 0 0 3667634.9 1240887.5 0 0 0 0 2557449.2 0 0 0 7798.8 0 0 0 1551999.5 0 0 0 0 0 0 0 0 0 0 0 0 2074118.4 0 0 0 0 1295972.9 0 0 1319732.8 0 1842318.9 0 0 0 2275987.9 0 0 0 0 0 0 0 0 0 0 0 0 1090220.3 0 0 3420522 0 1664067.4 0 0 1873340.6 0 0 1556742.9 0 958698.6 0 0 0 1530593.4 0 0 0 0 0 0 1106492.8 3924764.8 0 0 0 0 1690962.2 1154422.8 0 1242225.3 0 0 0 231437.6 0 0 0 0 0 0 1634212.2 0 0 772799.4 1295952.1 1391271.6 0 0 499465 0 0 0 0 274222.5 4033604.2 0 0 388691.7 0 0 0 0 0 740174.6 0 0 0 0 1999964.3 0 0 0 0 254479.8 0 1644891.3 0 716004.4 0 957237 1194706.2 0 3501907 0 0 0 0 0 0 0 0 0 0 0 1586910.4 0 0 0 0 0 1017566.7 1308853.7 897611.2 0 0 0 435214 0 0 1219260.9 0 0 1045031.8 0 0 520175.5 0 607110.7 0 5363155.1 0 0 0 1144978.7 0 0 0 0 669087.9 0 0 0 0 0 0 429.2644_248.2 C18780 Cycloate 2M-H Unique NA 429.2644 248.2 4 429.2852_205.3 1092447.7 1345326.9 562330.6 1191566.7 945741.5 1273335.4 879840.9 961262.8 945076.5 592411.6 945473.2 1031397.6 1074695.5 924477.2 1146854.1 915807.6 896388.2 2172387 709543.7 917613.8 0 583238.4 1304704.4 1142193.5 1200155.5 684968.6 666226.5 745051.9 833641 911405.2 0 898780 2091333.8 957964.8 971054.9 2462732 2313562.9 959673.8 524364.5 971204.3 1219457.5 1766693.8 1554638.8 1859195 1383052 1450314.3 1233766.2 1674703.6 1010978.2 1705473.3 1170846.8 1401672 1177081.3 985185.5 2788318.5 592051.1 1233176.8 1440888.2 1054066.2 802382.1 1240793.2 2474827.1 1187305.9 822540.7 1155320.9 1249416.6 1151202.7 994910.6 2255946.4 1343322.9 1716239.6 1420136.9 1406463.5 1666722.8 845545 810305.8 1021778.4 932759.2 910996.4 847271 1736903.7 805343.8 1005692.9 1186944.1 595311.5 683315 1093298.9 606650.1 902639.4 1775493.8 1253303.6 843877.4 1163548.3 1402928.6 691832.5 1121204.1 1137747.3 973460.2 952926.3 853831.1 826727 1168988.8 1377683.5 665605.9 548728.1 341644.1 783031.2 1025526.3 1027525.3 1026475.9 452140.4 801392.5 694580.1 1245341.2 1202637.4 1479467.1 3098861.8 1256024.7 1018412.9 1167844.6 849453.8 1658341.4 1115003.9 1373234.1 1880504 1500946.2 1278710 1448504.3 1289649.4 1173223.1 855326.1 801877.5 914306.9 950428.1 1277934.8 1659167.7 1408751.6 905787.9 1197695.4 2036372.7 719533.4 1568943.2 1163435.4 981694.8 849018.6 1201912.2 1709478.8 1421741.5 965285.2 1573744.2 508250 1415362 1312913 1225523.8 1273649 1379903.3 982668.5 924323.5 1257087.4 926677.5 1246742.4 1078588.1 1154313.5 1354363.7 946631.5 1185474.4 955040.4 1248223.4 2090948.4 772953.2 1243046.1 984421.9 1060606.6 864732.9 1425462.8 1349020 1693090.3 1485394.4 903154 1068781.6 938907.9 754928.7 846202.4 807779.4 146043 1050732.9 1462335.7 844149.1 1483207.5 2899399 840929.6 1301677.9 573227.9 1075963 2000009.5 729255.1 1096745.1 1396998.8 894424.4 1738704.2 826826.1 1321529.6 1223733.6 1121838.1 820250.2 633489.5 1064638.6 860492.8 468524.4 1377532.1 1205295.9 1581939.6 1154800.9 1413491.3 1965529.6 1512627.3 1389031.6 466237.8 1763759.4 1117231.8 313837.9 1539277.3 1180637.1 1419997.1 1850097.8 1499631.1 1872749.1 1166792.6 1265695.3 463405.3 1350321.6 1208826.7 1536332.6 1336304.2 408605.5 827329.5 371891.8 1567029.4 1692083.9 901011.1 677352.1 742183.9 1025740.7 1002808 1329704.9 1100949.8 758360.3 429.2852_205.3 C08094 Rimantadine hydrochloride 2M-H Unique NA 429.2852 205.3 4 429.301_183.9 3690174.8 3701696.3 3754657.4 3671205.9 4572281.8 6585401.9 3702842.5 4821845.1 4855419.6 6687845.9 2813318.3 3639053.7 5140550.1 4345570 5144680.5 7531828.5 5545733.9 6573726.3 4555914.1 4875169.1 4147430.8 6255799.4 3470583.6 3147007 4183392 4086113.7 3964163.4 3511973 6367659.6 2778013.1 6186770.3 5102064.8 5278449.7 2511689.7 9410450 4779764.2 4667899.5 3346874.7 4887072 6678649.6 3743769.7 4218859.7 6050886.4 4022669.4 5059614.8 6658326 8449222.1 4385563.4 3462631.8 3457861.1 4710931 4177151.3 4130525.1 3961736.8 9310888.9 4987853.5 3989678 5563643.6 5163310.9 4811291.2 8107075.6 5115271.4 4385180.3 7593565 7314687.6 5399969.2 6355497 3004331.2 5412723.3 4932759.6 4505847.8 7466937.5 4833342.4 4378478.3 3961685.7 3914750 5053272.8 3803514.5 4618688 3971686.5 3776604.7 3117074.7 6272474.7 3498940.8 3865830 5435929.7 4278433.2 3749414.4 7305139.4 2745115.3 3696825.8 3420475.4 3023522.3 3561535.6 4071166.8 5152568.9 5290738.9 3597513.5 3638901.2 4280796.9 4153540.9 3866936.8 3869396.7 3582771 4663793.1 3237699.4 6150574.5 5786941.5 4113637.5 4977117.2 5341069.1 7201313.6 6194011.6 4759581.5 4961698 3661933.2 4139156 4449451.5 5895870.4 3398998.1 5510337.7 7107848.3 6047730.6 3911205.7 3590728.5 3200413.4 7992327.6 5251864.6 3531574.8 4178391.8 3579176 5076629.2 5581445.4 11265965.6 3625159.5 3634489.2 4729585.4 0 3462287.9 4056326.4 5341097 4761025.6 5222584.1 3656002.9 6003738.3 3254772.4 4429796.2 4491930.6 4202331.1 4380432.3 4188479 3574418.7 4346234.2 1846054.3 6347282.7 4225063.6 3776906.4 5109617.4 4624824.1 4474432.4 5278944.2 4664337.2 3732344.4 5282257.7 3701131.3 10538867.3 4029510.6 4654200.6 3258759.7 3868883.4 4081114 5603719.8 4002784.6 3955754.7 3634046.3 4591957.6 4198631.6 3971248.3 4924800.6 4955516.1 3925328.3 5604573.4 4067549.9 6629976.3 8072807.4 5619206 4878335.4 4926861 4164627.7 4896738 3762480.1 4221527.5 6446455.4 9600836.1 4477835.3 4703945.3 4837494.2 4704373.4 4080389.2 4509794.3 4143938.7 4177868.4 7034144.4 5134130.1 5521366.2 6993519.6 5648042.4 4563072.9 4464192.3 4512348.5 3016085.5 3662621.3 4992667 4021618.3 2727324.8 2779771 5098834.8 5627388.3 2998433.1 6314908.2 6514453.8 5843991.7 3691284 3458447.9 4384773.5 6483026.3 2854568.4 2192289.3 3017249.4 5383568.2 7796502.8 7103398.7 4533318.2 2418091.9 0 4181073.8 4427288.1 6486134 5971100 5170934.2 5055920.9 6480583 5369627.6 3763038.5 3955261.2 4846664.2 4787500.6 429.301_183.9 C04715;C08891;C08902;C08909;C16498;C17337;C17891 Nuatigenin;(20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol;Convallamarogenin;Hecogenin;Ruscogenin;222-Dideoxy-3-dehydroecdysone;7alpha-Hydroxy-3-oxo-4-cholestenoate;Cryptogenin;Kryptogenin M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;InChIKey=SATGKQGFUDXGAX-KFNQEEOWSA-N;NA 429.301 183.9 3;3;3;3;3;3;3 429.3219_290.9 1836305.1 881517.8 2618812.8 3272733.4 561945.3 577588.5 707895.5 874715.8 1021450.5 467329.5 831652.1 558799.6 539130.4 599758.2 596563 401321.8 352188.2 646934 715118.3 624263 464731.9 603793 548070.7 419118.3 439707.2 2673635.9 2046134.6 571448.1 792541.6 518649.1 291940.8 783139.2 0 425475.9 865920.9 0 602350.4 493167.4 803185 418949 1405857.8 657260.6 532652.4 633180.2 339203.9 984043.7 315261.6 708320 2771026.8 2468793 1004495.6 1132818.2 2311286.3 2614221.1 1725049.1 1248968.9 892985 1013603.9 824760.9 1243752.9 0 1569647.7 428947.7 968625.4 458033.4 1352790.6 715277.6 422054 627928.7 747586.1 765223.7 571333.9 0 1168351.8 2518330.5 2222277.7 1169081 80511.8 0 1328150.9 444000.6 622130.3 272944 185557.9 150318.9 83052.1 234544.2 94019.5 950762.2 169106.5 514943.6 567867.2 350104.3 442162.1 653169.6 196046.3 277175.7 2170104.5 2161149.6 436249.8 443126.3 2437522.4 2392112.9 513768.4 528347.4 360371 553245.5 0 0 0 648995.8 566249.3 0 0 387956.1 410244 722698.5 1699394.5 749713.5 512204.7 440031.4 346377.1 336505.7 2180062.2 615302.2 2455573.1 545054.2 507883.6 443097.6 1013338.2 1527940.9 439798.6 338327.8 0 945529.6 603710 438121.3 472541.7 541808.8 508857.3 702183.6 0 478105 482175.1 392321.3 1716170 2262313.2 2529043.3 446386.4 0 1321836.3 1702494.2 292081.3 253001.4 290188.7 303772.3 255573.7 303709.7 231893 295893 657010.9 297584.9 0 291969.1 1158007 330168.5 175824.6 1151620.5 2722616.7 0 0 0 0 1715376.8 1448204.2 0 0 0 0 0 1015826.4 0 0 0 0 0 0 0 0 0 0 0 1074017.7 1712848.9 0 399638.4 2038546.8 2160379.8 0 0 857380.5 816092.5 0 0 1939843.1 0 0 120109.8 0 0 0 0 0 715852.9 0 0 0 0 545573.7 0 0 395021.9 1192791.6 1160992.8 235272.1 828094.7 1064935.3 1039248.4 446882.6 2715177.3 0 2232421.9 655666.5 0 0 0 0 1823438.5 0 0 0 0 24114.3 956026.1 1138798.3 604961.8 1937688.8 429.3219_290.9 - - - - - 429.3219 290.9 4 429.8076_29.8 3924810.4 2343887.7 3295500.3 2058227.6 2343510.1 2551650.9 3465439 2030027.6 3785342.5 3388461.6 3803314.3 2569627.4 4378507.6 4185461.9 5697232.7 3839136.6 2151674.3 3555033.4 5518854.7 3573245.2 3932034.6 4150806.8 3858782.5 5164590.1 5087864.2 4792165.7 2667109.6 3414807.5 1492049.3 3794243.1 4342376.1 6319486 5013406.3 6218592.8 2709636.6 4419184.2 5321176 4711928.5 4135037.4 2104733.3 5299307.3 3895267.8 3710991.6 4676200.6 3180017 4391713.8 3527121.7 5824359.3 2823065 2862653 2738269.6 4145086.4 3056009.2 573206.4 3001444.4 3214048.8 4149342.3 3243382.3 4519131.4 3200602.3 2199403.3 6008485.9 4161434.6 3272031.1 4103239.6 3272486 4129300.8 4311134.6 3389466 4040839.7 3146641.5 3825805.3 4650542.9 5985582.9 2020298.5 2325550.5 2624557.8 2541516.1 2974196.7 3607856.4 5847693.6 5651808.8 3885833.8 3188955.1 3108448.7 5445741.3 4654547.2 4139991.1 5908521 3791568.5 5789143.1 3583759.9 2857942 6628545.2 3821481.8 4653609.8 4433678.5 2752960.9 3512865.4 1994099.4 5466764.3 2803122.9 3677179 4778804.6 5258775 2172911 5002844.4 2980889.5 4115354.4 4017339.6 4520317.7 2887209.1 4601862.9 4786723.7 2585209.4 4874821.7 3330735.7 2768221 3133261.9 5449320.6 3775504.2 4311248.3 4065917.9 3466002.1 5480953.9 4009187.2 1901698.8 3291306.8 3284626.6 2570847.7 3322076.1 3895423.5 3261628.6 4377915.5 5207005 3242614 3795327.9 1044653.1 3776347.7 3929589.7 6100709.7 4208159.6 3287281 6718823.5 4482170.1 4065555.9 4221653.1 5185648.7 2450557.9 1215052.3 3047053.3 2675546.4 3551923 3960029.9 3279751.8 4193380.4 3434486.7 3485988.7 1781882.6 2866802.6 2530537.9 3114017.2 4202803.4 4278581.3 4628012.1 1979983.4 4007243.2 4108101.4 3672266.9 3270644.8 5203716.3 5330729.9 2921692.4 6139628.1 2699022 5923455.6 3407266.4 3453945.1 3298427.8 5619070.2 6953863 4166732.6 2968096.5 4710934.8 4875510.8 2797722.9 4372657.3 4200223.3 2956165.9 2888183.5 2754786.2 1987783.1 4140650.2 4656699.5 6033431.3 5757944.4 4361192.5 4597874.5 4219335.7 2262372.1 2811940 3871430.1 3746262.4 3732261.1 3466014 3990909.9 5355780.1 2416285.6 4738726.6 3233503.2 4468390.6 4974574.2 1701509.7 5296729.1 1989875.7 2941022.9 4834072.4 3171695.7 3623596.1 4830469.1 4808668.9 3072270.9 1827231.3 2886748.5 4121307.7 3033724.8 4064146.4 2590569.6 5315504 4069232.4 3551021.2 4939444.5 3377600.7 5294534.4 1682975.5 4581032.7 4376523.3 4956579.2 5760997.7 4707915.5 5068704 4959498 6393389 3105623.1 3958938.9 1314767.9 6462891.6 429.8076_29.8 - - - - - 429.8076 29.8 4 429.8733_141.4 0 0 0 0 92666.5 0 0 126875.5 0 0 0 255868 517651 190290.6 0 0 187429.4 499471.7 0 200819.1 118710.6 261772.5 0 0 110479.3 0 0 0 0 225074.3 57001.9 88417.1 89233.6 229867.4 0 346467.6 0 163063.7 142325.9 0 0 103524.2 0 0 0 0 517837.1 0 0 0 0 0 0 0 0 0 168322.5 105469.9 0 0 0 0 0 0 0 0 149461.3 122743 229722.1 112209 0 0 0 0 0 0 0 0 0 0 357343.8 0 0 85187.9 256336 0 152817.9 0 0 240947.9 0 453337.3 264864.5 0 0 0 203958.4 0 0 0 0 0 0 0 0 217946.9 111577.7 128976.4 121713.4 137428.4 0 181797.8 0 0 146390.1 206387.8 0 333977.4 124065.3 0 167523.9 130933.7 260422.5 0 0 236628.7 607469.1 175111.5 281549.8 224058.9 0 174410.6 99711.3 0 167815.8 158107.6 310240.7 544715.1 274138.1 279982.1 103371.8 213098.9 200325.8 0 121726.8 0 0 0 0 0 0 61401.9 321249.7 0 0 187843.3 286814.1 343278.1 262013.1 0 140385.7 321444 445054.1 0 459116.2 0 79322.8 273186.4 503166 423999.2 0 437280.9 457402.5 0 19221.6 0 203648.1 89740.4 240524.4 154836.5 264381.5 155516.1 0 0 0 230316.3 20633.1 75608.6 50042 180795.4 25236.1 108702.6 96335.8 0 30237.4 0 0 401985.6 0 0 0 0 127652.6 143839.2 0 0 0 0 0 0 0 0 0 0 21727.6 188946.8 147889.2 0 0 0 0 307859 0 0 0 0 0 183354.4 0 0 283469.3 0 0 0 678764.8 233987.5 293046.5 0 0 142303 199004.3 0 0 0 0 0 0 429.8733_141.4 - - - - - 429.8733 141.4 4 430.1176_81.3 0 710905.4 750090.6 1433544.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822565.1 945671.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329342.7 224186.6 937735.6 622719.9 543665.2 418537.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471745.9 786980.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382479.6 1571381.7 978716 594386 1087744.2 748135.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759113.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1575621.8 447589.6 734556.8 937875.4 1078471.6 377473.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1514749.7 531399.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537650.2 868568.6 825716.1 550772.2 1309761.6 897681.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997582.9 1577267.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880131.5 513922.1 474788 0 430.1176_81.3 C11742;C16430;C16441 SB 228357;trans-Zeatin riboside monophosphate;cis-Zeatin riboside monophosphate M-H;M-H;M-H Multiple NA;NA;NA 430.1176 81.3 3;3;3 430.1322_46.9 0 0 0 0 686112.2 239805.5 104779.8 505817.7 1001750.7 1204374.2 0 575546.4 156888.9 1025954.2 264544.4 1076467.9 1083556.7 1215675.2 2266739.3 766566.9 1058688.9 310746.4 0 1053069.1 162382.9 0 0 1594612.5 337682.4 0 1033295.4 573186.8 0 1014465.1 1942067.4 0 874056.8 147118.5 1215546.3 279234.7 893344 620604.6 179102.5 844974.1 1400798.6 323983.2 1342192.6 1050315.6 0 0 0 0 0 0 1077453.5 0 441966.5 526117.7 997652 176411.6 1182262.8 369492 0 1013385.4 912977.3 570803.5 815040.5 0 568193.7 0 261475.7 0 529648.8 578653 0 0 0 550310.3 681133.5 539894.7 2061047.8 490933.9 0 499160.5 1680770.7 541765.4 1533596.7 0 373265.3 0 1374718.2 2427319.8 836356 670069.6 495802.3 905185.2 746108.9 0 0 0 0 0 0 295537.8 1902082.8 2109796.1 678616.8 229621.6 0 776986.7 941149.2 786418 933879.2 365107.1 878710 232674 566228.6 0 421102.3 953630.6 1024267.5 0 712441.1 0 942189.6 850398.1 782468.4 407762.9 761211.1 405407.1 2144568.3 735713 265592.8 1079413.8 1974902.9 574529.6 876377.4 0 881406.1 0 845335.8 384655.2 700076.8 158119 1720674.1 890005.5 0 0 0 0 0 0 1462547.1 258941.6 474857.5 376125.6 1045393.1 1708311.3 1465009.5 598500.5 1946447 827862.4 552929 506402.3 656653.3 1688480.7 161220.7 0 600465.9 977771 437382.7 800057 1786572.6 0 0 162691.3 532819.8 709722.1 542195.5 427094.3 567442 589327.7 0 0 1151350 672427.1 1152343.9 918700.1 364996.7 282813.7 640108.7 497730.4 2225816.1 1331169.4 795856 355170.5 0 0 0 0 0 0 0 913292.8 546042.6 337075.8 398732.3 971126.3 802960.7 800094.4 733479.8 995768.4 356517 999666.9 169717 536909.6 858415.8 2342940.4 552959.6 545191.9 1828031 477942.5 0 0 864519.1 448504.7 1061926 268037.4 300235.3 1286900.3 2190797 1022173.3 669826.6 235531.4 0 646733.9 416661.4 712309.9 1022719.1 862907.9 0 1005662.5 1704760.1 0 0 0 326500.6 430.1322_46.9 C03717;C07464;C11563 Oxidized Renilla luciferin;Ketanserin;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 430.1322 46.9 4;4;4 430.1621_42.4 373638.5 0 0 0 531708.2 395520.2 383386.2 304988.6 632613 0 830872 995421.6 345572.2 577228.8 594799 352874.3 0 0 0 0 371456.5 515493.4 320532.6 494940.8 0 0 0 0 613755.5 495156 535538.7 0 317351.7 0 1547424.8 205496.9 712229.8 0 1110450.3 356538 450187.9 832554.5 308093.6 0 0 315229.1 0 845022.5 0 0 0 0 0 0 0 0 603906.9 730797.5 0 0 733722 0 209285.6 723074.2 934969.3 560011.1 0 341055.3 497935 116479.4 0 427789.5 530294.1 0 0 0 333567.3 858579.2 0 0 1087868.8 0 317337.1 0 0 756936.3 447361.3 0 180830 317179.7 492339.9 0 0 0 0 0 0 0 0 0 0 0 0 372031.2 813923.8 0 390188.1 0 546212.2 0 0 658562.9 0 198933.4 1020886.2 0 458103 478777.1 0 54950.8 0 629337.1 519996.9 0 0 0 996341.8 394848.5 714159.4 712931.6 233165.7 0 1040039.1 885408.6 0 341991.9 0 0 0 222713.6 699247.4 0 0 471301.4 0 0 0 0 0 0 0 0 0 552859.6 537391.6 0 0 0 0 0 0 0 0 0 0 0 65425.4 933800.1 0 508386.9 0 0 0 0 0 773278.4 0 0 387702.9 359440.7 0 0 772992.2 1120388.5 0 675523.9 0 0 599810.9 340276.4 369366 473924 0 0 0 303238.2 0 0 0 0 0 0 0 360177.1 847730.7 0 204275.5 0 0 0 303983.6 0 0 0 0 396804.7 0 0 0 482870.8 0 0 0 0 0 883870.9 578026.8 0 0 0 997907.8 0 0 0 0 325683.9 0 815094.2 0 720725.9 166073.1 0 0 0 0 0 0 430.1621_42.4 - - - - - 430.1621 42.4 4 430.2599_194.8 0 1515370.6 1416982.9 1492841.9 0 0 0 0 0 0 490725 0 0 0 0 0 0 4013151.2 293081.3 0 0 0 0 351471.6 0 1730171.1 1780964.3 172285.9 0 436591.9 0 1712656.8 433573.7 0 0 267300.9 275658.7 0 0 0 0 0 0 0 0 0 0 0 537306 506256.1 779552.5 974454.3 1142414 1091103.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129838.2 1103239.7 0 0 0 0 85657.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075291.1 1082271 1492511 1137052.4 1014258.1 1022390.2 0 0 0 0 0 0 0 0 0 0 0 448877 0 347730.9 410757.9 0 0 0 436841.9 0 1053540.7 0 160895 0 0 348879.1 0 0 0 0 4083005.8 0 267679.6 0 0 0 0 0 0 0 0 0 0 979477.3 959632.6 993001.3 1018257.2 799363.4 745641.8 0 0 0 0 0 0 0 0 0 0 0 0 223775.3 0 0 0 0 0 0 0 0 819726.2 838946.2 91458.1 0 0 0 0 0 0 0 0 0 3707837.8 0 0 0 116181.4 0 0 0 0 0 0 1032887.5 1137891.3 1092902.6 1145863.1 719057.4 795077.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000100.7 982459.3 2669146.3 0 96192.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735463.6 893895.3 1490004.1 0 430.2599_194.8 C08671;C08682 Condelphine;Erythrophleguine M-H2O-H;M-H2O-H Multiple NA;NA 430.2599 194.8 4;4 430.2803_163.3 207431.5 158799.8 189133.7 193149.4 266114.4 562435.9 245194.5 155036.6 593320.6 1283228.7 345941.2 281180.2 193082.8 159009.4 236306.9 185667.3 209126.2 410262.8 840024.3 271692.5 502688.3 1311332 241448.9 229924 333654.6 221354.7 204464.9 561675 1278726.5 316886.4 241133.9 184234.8 337653.8 427484 416621 281673.4 536452.2 331590.2 202386.3 364073.1 239270.7 484411.6 434558 320709.6 1183486.1 617856.6 181173 170755 181016.6 172073.3 173096.6 206339.4 274102.9 242620.8 891549.8 195812.1 300427.3 452209.1 51048.5 340252.6 339652.1 554507.9 114392.7 564785.1 354878.9 710763.5 71330.9 216603.9 0 738476.6 302061.4 784172.7 862571.4 1065286.5 259808.9 243603.5 326223.7 614276.3 264060.6 309289.6 517834.9 208915.1 410815.7 82919.9 408878.7 54412.5 556244.1 138512 755556.3 661002.6 15221.9 176785.5 26238.2 503290.9 186414.8 274525.2 598009.9 755261.6 213375.6 206808.7 135186 134172.2 144114.8 202419.1 490789.9 420995.9 288489.3 632004.9 354810.6 558587.8 563962.3 188705.8 793816 156136.1 319709.3 704024.1 527548.9 281559.9 783724.3 431802 243823.6 595244.6 163522.4 102598.4 331355.7 594913.1 541649.3 17257.5 138353.3 303189.4 128731.4 1562853.9 439337.7 337585.5 164008.9 995161.5 110186.6 0 332084 237823.8 309692.6 1037562.9 231544.8 126155.1 474643.6 452554 178902.2 209415.4 108325.3 172356.6 152932.8 158876.6 415178.2 236364.8 550992.8 103825.4 234755.5 223544.8 258470.4 388063.9 549452.2 324295 159820.4 168610.5 785451.4 1827973.4 296662 167688.9 422861.6 223352 164683.4 517871.7 342430.9 211145.8 159940.9 247541.6 195984.1 279706.7 927101.1 431802.6 901917.9 665001.9 198219.1 316272.6 335067.3 198371.6 727263.5 511458.3 451280.3 139344.1 225173.4 173333.6 734066.4 382327.6 757140.2 291604.3 282243.4 278926.3 189216.3 174994 194433.6 196739.5 659733.3 327168.1 290374.2 536558.9 461735.7 149564 379996.1 494154.1 427325.3 417651.1 700592.2 162912.8 622246.2 58424.9 1111272.9 937776 167513.6 465277.9 442444.6 512901.6 171188.6 174490.5 63826.2 702903.7 426545.1 369258.1 124426.5 359239.4 1148884.1 548701 391654.6 140560.6 0 244979.2 226461.6 671497.6 909499.2 106229.4 71207.1 223798.2 286438 153593 141815.7 97323 103658.3 430.2803_163.3 - - - - - 430.2803 163.3 4 430.301_172.4 1179490 1129806.1 1252610.4 1447125.4 1419923.7 2018538.6 1665384.3 1420764.8 1526124.6 1917013.2 1481621.1 1807483.1 1826272.4 1373114.6 1686589.6 3184008 1718517.7 1851166.4 1274053 1309398.6 1406502.3 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2300962.1 2140132.7 1090291.8 2090691.5 2189110.8 2076947.1 1773493.8 2572731.5 2178299.7 2140136.4 2598378.9 1414015 1643684.5 2140611.5 2921368.9 1615274.9 1160987.4 3490952.1 1975234.3 4252377.8 2076829.6 1942945.7 3055265.3 2470688.1 2317235.3 2242866.9 2237799.7 2539057.3 1588307.8 2940647 2307593.5 1389052.5 1429112.6 474264.6 1688096 2515966.3 1062816.4 1843062.9 2672688.1 890328.9 715080.7 1865370 866812.2 1247481.3 2401556.6 1625828.1 1537107 1942705.8 2213325.5 1828170.2 1141230.3 2077057.2 1908754.3 1415335.4 1175670.4 2575087.9 1602530.3 2234224.1 1785641.3 2735112 2185274.7 3363146.3 2488178.7 1864734.1 3019628.1 0 2373190.8 1342093.6 3408126.5 3261048.3 2966560.9 1142140.9 1934065.4 1822130.1 2056759.2 1998321.7 2113364.9 2693675.2 431.2206_178 C09249 Usambarensine M-H Unique NA 431.2206 178 2 431.2433_83.6 865462.6 975088.3 583277.6 567209.4 2066942.9 1087570.6 672723.1 3664341.3 1025311.9 653761.3 572113.4 857262 1164426.3 731352.9 1072150.9 1277922.4 1217156 2615202.4 778028.9 522603 570158 511402.2 729303.9 1668831.3 782911.1 628600 618154.1 636117.5 546779.7 557047.6 1319126.1 4030965.3 1659567.1 546197.2 975009.8 1863254.2 1696934.9 778091.1 967517 1392023.2 885047.1 851354.9 1009718.3 558643.8 676816.8 1134155.9 1300281.6 880343.2 645508.3 614321.8 1053636.5 1458506.8 777780.5 642376.2 1674719.7 3208584 755875.6 770870.2 612058.2 1030468.5 2043645.4 1383706.3 2923415.1 1795920.7 2350736 582411.5 1912610.6 397391.2 569721.8 854812.1 1130205.2 1076254.7 608753.6 28050.7 642404 714926.9 972474.5 684420 667989.4 897612.1 359492.5 954004.1 837921.7 952253 1051939.9 1670816.7 823481.4 723811.3 1218242.4 613838 1867727.3 270845.4 1511491.6 0 1029464.4 635909.3 1578841.9 513554.2 536993.5 1285035.5 1192054.6 667831.8 669775 1092056.2 470891.3 647707.8 2244177.4 595832 579840.1 742409.6 743152.1 1630504.1 802739.3 1038900.1 1137289.8 171308.1 1317808.7 897290.2 487971 459403.7 3466747.2 1117962.4 1070707.9 697163.3 542837.7 770767.6 1371481.9 872767.9 800995.2 611593.4 288933.6 1091351.7 1334137.5 2038799.3 292490.7 1093626.2 2051960.6 0 472387.4 545356.2 1884140.6 143865.5 3093526.1 1100223.4 2261743.5 966272.8 851678.5 848544.8 1342844.2 1141605.3 869574.3 452386.1 2210591.7 712633.5 2169422.1 619655.5 238909.6 770377.3 619431 747166.6 793183.9 1080375.4 1015963.8 1019878.7 1601465.2 2218623.2 904491.5 1000545.9 607525.6 213932.8 792490.9 701089.5 780049 708996.9 539218.3 287650.6 1012901.6 745802.9 381277.5 675456.2 639158.9 997525.7 1053409 358441.7 1582264.7 1460121.2 3082267.7 931482.1 388466.7 656315 925787.4 1175616.8 3017936.8 1848383 2709875.5 648076.4 1178879.3 1070877.4 1310293.1 1329659.3 715627.3 784769.6 466500.6 2300642.9 1369588.8 612370.1 1007966.9 3006490.5 1469375.4 1298008.8 500368.2 444981.2 965489.8 748916.7 1447038.7 444651.6 1601827.8 289386.1 190226.2 1368518.1 901016.9 1046033.1 938603.2 779291.1 2045407.1 1550961.2 433806.8 1522366 327745.6 390210.1 291359 402119.5 288715.7 337844.1 0 381066.6 783825.4 1726944 1676135.9 2824693.5 2359354 973710.4 885345.9 878514.3 739563.9 1447973.4 1037962.9 431.2433_83.6 C09243;C10148 Tetrahydroharmine;Girgensonine 2M-H;2M-H Multiple NA;NA 431.2433 83.6 4;4 431.2643_197.1 286367.4 956551.6 1065835.5 1137029.5 941518.5 825123.7 436535 408846.3 586930.9 362969.7 3059036.8 961406.7 759527.1 749447.4 903916.4 778964.8 726788.5 967548.4 828037 317752.2 438270 323340.3 895062.9 1426546.7 596255.1 1397713.9 1202363.4 573853.2 579628.5 2479569.4 1290445.9 371019.2 3879500.6 709697.3 1787336.7 3740327.4 2100684.7 642907.1 387825.8 601969.5 499892 284105.2 445553.2 708149.7 654265.1 677050.2 335429.3 457271.1 933926.7 910260.6 1170515.7 973530.8 1010175.9 1691769.9 731007.7 740455.7 913509.2 611359.5 788297.9 792356.9 577574.2 4213776.2 500180.5 670267.8 351376.3 674654.4 338259.2 1002976.6 387756.3 964421.8 3183464.8 996331.1 415914.6 382826.1 1407507.4 1612131 587781.4 442794.8 564832.1 408023 2755898.4 526409.6 605038.2 455905.8 397367 320794.6 472290.7 374605.2 804396.8 826974.9 391903.2 2349048.2 818888.2 514809.3 731456.9 473952.4 467811.4 1287163.5 1614141.6 1548136 1008357.9 1440611.2 1409194.1 1366932.7 462238.8 278038.1 360026.3 247430.6 862856.9 322808.9 278028.1 383747.9 274373.3 268349 3688927.2 0 2898756.3 2241019.4 315790.5 551015.5 530905.1 1427509.8 282959.8 1565568.5 133356.4 556053.2 343154.8 809864.8 2348256.2 759849.7 310816.6 1986288 603233.1 419633.4 850356.5 1428028.7 962730.1 0 533416.5 919580.2 723444.9 537530.3 914584.5 344892.4 873369.5 687349.4 1709606.8 1736460.5 520953.9 1150254.7 1126524.8 549671.9 849108.5 1310992.1 3441157.2 90589.6 578549.9 599057.2 1989761.9 919409 0 17105.7 502002.4 1157507.4 293840.6 479547.2 937288.4 1619846.5 326249.4 150258.6 1836890.4 0 1379503.7 741822.4 657239.5 1410764.1 2727974.4 526615.1 602999.7 1322791.3 943913.1 73082.1 1410664.7 2092060.9 626191.5 896809.7 111876.2 1021708.5 580239.9 731687.7 1567369.7 1432791.7 482278.4 1082155.4 359867.1 721839.9 2096977.9 1956546.7 524519.6 2154536.4 1260335.1 1567904.9 705712 461569.6 806918.8 479344.6 1043867.5 1603111.9 539590.6 2426135.4 529982.8 152935.1 540180.2 852192.3 606745.8 984270.2 591491.8 511214 480388.9 516717.3 399909.3 441663.9 1733325.8 1435116.8 526891.5 417989.3 2676123.3 516846.4 1501172.1 271888.4 515933.9 921539.3 372734.4 1199786.7 0 427847.6 367891.6 1022056.4 4028554.9 950517.8 297388.8 754593 157803.6 1656726.5 1275568.6 952294.5 379339.2 431.2643_197.1 C17979;C17980;C17988 Formimidoyl-fortimicin A;Dactimicin;SF-2052;1-Epidactimicin;Istamycin A2 M-H;M-H;M-H Multiple NA;NA;NA 431.2643 197.1 3;3;3 431.2842_165.4 0 0 0 0 0 0 0 0 34296.3 830268 0 0 0 0 0 0 0 0 125105.9 262164.7 359143.6 227037.4 0 0 0 0 0 58935 216602.8 0 0 0 0 0 0 0 33060.9 0 0 122065.2 0 0 53273.8 0 195924.9 83800.7 0 0 0 0 0 0 0 0 80132.3 0 0 0 0 110700.6 59957.6 0 0 0 0 89851.7 0 733087.4 0 0 0 73843.8 0 253157.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117987.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76028.7 131736.8 145981.7 0 107915.5 0 0 574489.6 0 57376.1 0 0 0 153806.6 0 0 0 0 0 0 139259.7 128436.4 0 110978.8 0 0 403826.2 0 0 0 309159.1 51990.9 0 0 54695.4 0 242053.4 0 0 51789.8 77696.2 26797.7 0 0 0 54022.2 0 0 0 136428.8 0 124143.9 0 0 0 173521.9 0 0 526274.4 0 0 0 0 0 0 0 136249.4 0 0 0 0 0 0 238471.1 0 263817.4 133870.8 0 0 77060.6 0 0 104907.6 194894.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122462.8 295257.9 102165.1 0 0 0 0 522644.8 0 0 0 0 0 0 0 0 79314.3 0 0 0 105158.5 0 0 47383.2 0 85783.3 0 81485.3 0 0 0 0 0 0 0 0 0 431.2842_165.4 - - - - - 431.2842 165.4 4 431.3013_211.6 14883924.9 20816373.2 24135976.9 18456705.1 30752340.2 37583297.3 26683210.7 28163703.7 32385278.8 25885396.2 26443736.1 28039702 31409987.8 33858445 31477471.2 33608316.9 21347909 33367580.5 32837314.5 23427359.5 32851441.8 35092481 32426815.7 30416608.6 36054247 24036317.4 23754021.2 37682353.2 35903775.3 29619389.7 38136836.7 28528234.2 28460284.7 19730473.6 31075986.2 32237741.7 34267078 36744542.1 32890333 26573521.7 32207667.4 28494528.1 34135683.2 28897993.2 30124392.6 34373743.3 31164271.6 28071679.4 25154434.8 26735074.1 25248980.8 27228120.9 22874532.4 22307947.5 35240508.9 32847581.7 36451357.3 34141240.8 39969039.8 29545696.5 31023098.9 38952467.5 29431397.2 37596165.9 27145975.2 37156564.3 28229508 30525884.6 30548362.5 32124075.1 33510771.4 29050182.8 29948646.3 28588582.6 24109866.6 24106302 28550814.9 29505640.3 29749099.5 34832708.9 36005639.1 28148310.2 36042300.1 27068891.2 23431530 22312339.3 24608365.9 22326964.1 38927807.9 26352225.5 32810307.9 29526448.8 26251033 30436352.3 30501554.6 26421266.4 39232737.4 20397179.6 19122914.6 19489994.4 25163542.1 22169654.9 21935544.8 30700167 30141070.6 26419610.3 28888610.1 28111296.1 29358552.9 31158733.5 32185894.9 30477426.6 29282877.3 29575142.1 29798615 25811405.9 29238767.7 30631184 30563337.2 29952791 31456618.4 31075948.3 27943239.2 24018544.4 29205220.1 27862044.1 28351068.4 31363679.8 33556584.2 28635827.1 28365914.8 28657792.7 27530223.2 30207591.7 33620733.3 53403245.9 34068200.8 15261123.8 29831945 26283861.5 29794160.4 29779187.8 31726638.9 30866450.1 36540971.2 29976852.5 28287676.3 28535350.3 25703871.6 18450950.3 14984174.4 18362044.5 36235202.6 35437368 41626683.4 37488904.3 33950730 30577437.3 32203177.9 33411546.1 28185236.8 28457718.8 29535409.1 37282453.9 34825493.6 35331456.1 32670241.6 32125647.9 29893191.2 29873713.5 31734163.9 25048283.9 29451642.9 19635224.8 23736969.9 30930148.1 32712384.3 30722658.4 30730178.3 30177661.4 29325038.9 29582685 27904998.4 32522472.2 29285401 30280292.2 34256591.7 27558064.1 25347505.3 28143775.1 26594385.4 36839698.1 26426379 27708189.7 34576991.1 28357988.5 32009964.2 21003337.7 18151885.1 29597634.5 23474914.1 23069651.2 31711895.3 31480847.4 31027464.5 31905548.7 30121575.7 35559353.4 32536792.7 33628261.8 38840051.2 27314408 28436517.3 39763263.4 31014518.5 28510569.8 27553184.3 31770103.8 31401560.4 32412137.3 27352982.2 26373755.3 22883132 22414568.9 28903446.6 26418033.9 28159601.5 26132307.5 33446203.8 29763792.2 32609578 33265228.5 31788720.5 29845586.9 11307068.6 25252944.4 35604649.1 32790449.5 30491893.5 31238952.7 34282073.9 33302753.3 31514431.1 19075599.2 19913153.7 25254574.6 25977429.3 431.3013_211.6 - - - - - 431.3013 211.6 4 431.3167_193 1566760.8 2739192.4 2442937.2 1350943.7 2265204.4 3191672 4095807.4 3290873.4 5905145.8 5099235.3 1266126.2 5137993.6 3384299.3 2596639.9 4204892.9 4117072.9 2776351.3 1740243.8 2953386.3 3308798.6 1976831.3 4188343.6 4061741.9 3317585.7 3692865.7 1156543.1 2151290 2394461.1 6063516.5 2182302.7 4636455.1 3918313.8 5575762.2 1055204.5 4916695.5 2737761.1 4203366.4 2303203.3 4184843.9 2800342.1 3480711.9 5626780.2 5053223.8 2603616.3 4932870.8 3370292.6 3416081.3 3710442.7 1530350.2 1218177 2047346.1 2501615.1 1601957.9 2491275.2 3304938.3 2535511.7 3242275.6 4027025 4116852.7 3104250.7 3610867.1 4901865.6 2620169.4 2474127.5 3729935.8 7552142 5434558.3 5096172.5 3774227 2439383.2 4320807.7 4837506.8 3683767.3 2554995.2 2436110.3 2216442.7 4629333.9 4452660.7 4822132.2 3700920.9 3550849.8 3013659.3 5456155.5 1319032.4 3403997.3 5215229.8 2903667.3 3754461 3241608.4 1077800.4 3440641 3215329.9 1582075.2 2807577.7 1751136.6 2957614.7 3007070.5 0 1275344.6 2248369.8 1359749.2 1650570.6 1114793.3 4225190.9 5468960.2 3820157.9 3620810.9 2051946.9 3976761.4 5202097 2704423.8 2902583.5 1687433.3 2352391.3 6229800.8 1821674.6 5347610.8 4184479.8 1865535.2 4944826.2 2503214.3 4156965.2 4721913.3 631762.3 7184289 2054463.6 3593577.3 2961649.1 4887162.2 3090500.2 3061496.4 3449185.7 4728696.5 3942958.7 2741087.4 3873987 2632211.7 0 4169945.3 4323082.6 2799969.6 2410960.6 2838752.7 3397275.7 4289917.7 3321275.5 2763893.4 2301103.9 1696356.4 2593094.6 2579300.7 2100474 6230593.3 2334197.4 8601038 2672980.1 2219366.8 4744476.8 4494652.1 2482480.6 5092139.7 4950991.2 3426184.5 3778688.8 3837700.9 5354648.4 4302356.1 3203776 2712044.6 2390582.3 3036857.5 2492454.4 4974219.4 1099438.1 2189938.4 2831616.8 4039779.7 2952166.9 2874488.9 2754938.9 3375254.2 3572637.2 2771172.7 3541115.7 3029264.8 2691003.4 1976876.2 2452688 2547747.3 1776496.4 4085782.2 2568985.9 5851844.5 3808785.4 2213432 2439084.8 3131709.6 1659752.1 1735457.5 2303908.5 1531477 2085869.9 3688735.3 3621134.3 4746319.1 4293690 5324314.3 4460022.7 5241442.1 3661069.1 3021075.2 3225601.3 5036195 3032619.1 3238761 1895553.1 6899891.9 3455587.9 1832036.2 4684598.2 5327047.1 5410244.9 2080533.4 1580837.5 3069473.3 5318653.9 2883784.7 2869225 1183230 4028084.4 2725738.5 4832835.6 2066730 1503622.1 0 2478822.6 2774962.8 6015654.3 2771265.6 2852711.2 2642979.4 2942950.4 2306594.9 2196843.7 2144841.9 1689362.1 2190538.5 431.3167_193 C08899;C16494;C17003;C17335;C18231 Gitogenin;3beta5beta-Ketotriol;222-Dideoxyecdysone;Neogitogenin;3beta7alpha-Dihydroxy-5-cholestenoate;3beta7alpha-Dihydroxy-5-cholesten-26-oic acid;Calcitetrol;1alpha24R25-Trihydroxyvitamin D3;(1S3R5Z7E24R25)-910-Secocholesta-5710(19)-triene-132425-tetrol M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=GYJSAWZGYQXRBS-BJGNZVHYSA-N;NA 431.3167 193 3;3;3;3;3 431.3378_292.7 14285560.5 18777686.7 11978775.7 11643908.3 14291017.7 18027509.7 11548105.2 10495923.5 15369696.8 17320955.8 15812549.9 14834404.1 14539377.8 15826402.4 13996210.5 12608479.1 17655860.4 11275743.8 15514747.3 14905756 13710381.9 17919224 12500444.3 14331705.9 13293848.9 10564109 10470432.1 15097837 16337810.2 10004268.2 12435796.6 11849976.4 11032289.8 12024653.9 20812236 14749565.4 15743772.3 19362814 14935085.1 12630253.4 15797597.9 17612115.8 16911539.8 10881636.5 15643110.1 17069485.3 11192639.6 15906523.5 14049184.5 18272626.7 16216578.4 15199934.9 11937623.4 16329676.9 17684730.8 19089654.6 15905783.8 19930981.6 16302117.8 15060580.7 19367004 18287277.8 15038173.6 19413653.4 13808388.9 14451704.5 15034199.7 12139985.4 15568445.3 15858732.6 17414520.3 11558444.8 13927634.5 16031192.8 14632698.2 13195601.7 14275748.6 13348205.8 18322739.8 17626454.4 14538599.9 12907507.3 19650813.6 12647804.3 13415070 11775150.4 11199134.9 10728245.7 16214738.5 12668839.8 16824635.5 13823768.4 13505818.1 15072882.4 11729243.8 12804607.1 14003320.6 10834144.1 10112588.2 8943128.9 11541211.7 11229347.7 11505012.4 13424978.9 12094385.8 10835725.5 16693926.1 11980145.3 13371806.6 14846915.2 14119511.7 13365829.4 15530520 12954256.5 14600301.1 11346479.4 14983363.3 14104865.2 11912357.1 15032196.5 15499586.3 16548327.9 11303943.3 11080219.6 12624757.4 14329193.5 18224914.5 13839894.2 15900235.3 12832777.9 12254401.5 13482950.4 14272091.6 14253696.4 15167819.1 26150502.3 18898365.2 0 15776880.6 12570790.6 15960371.8 12850335.9 16644150.8 17504045.7 16253535.4 14897901.6 14070757.5 14102171.4 12635689.7 10025567.4 9359066.8 10677098.5 16909028.4 16519453 28157530.6 14352808.7 16618333.5 14636830.5 15254241.2 15070734.6 13741927 14869764 15481039.5 14984321.2 14880507.8 20088037.5 14466490.2 15445017.7 14582569.8 13647856.9 14880400.3 12309030.2 13334040.7 12888325.6 13394933.4 14313151.2 14995390.4 14801062.6 13653981.8 12389696.2 13237782.3 13879111 14481747.8 13777065.9 13431274.6 15838987.6 14835173.6 14601139.4 12797907.1 14539158.2 15049838 16129986.8 13106268.3 13632322.2 13411297.3 12920870 16531567.2 16260191.3 10628337.3 15683368.2 12004000.7 14105502.5 18445242.6 13073612.6 16362869.5 19839561 15263088.8 15888325.8 14015380.5 20800713.5 15873377.4 13534092.1 14459959.4 15965927.3 13374529.6 15674329 10498483.6 14167270.4 15154751.3 13497734.5 11505683.7 13520088.3 13066451.8 13486642.1 11565679.6 12351688.6 14129825.8 13714611.9 13757597.1 17499392.6 15440236.8 13161152.5 15393361.7 12720353.9 0 10377621.2 17843084.8 15975226.1 15109685.4 17313193 14708636.2 12287921 14483315 9114850.1 9038187.8 13657963.6 17023320.9 431.3378_292.7 - - - - - 431.3378 292.7 4 431.3528_295.4 0 0 244157 0 433383.9 1608118.4 2225313.5 364955.5 1055159.9 235282.4 952221.3 99236.3 0 0 669198.3 433232.1 0 0 320214.5 18189.6 313656.1 126874.5 1098636 0 470804.6 0 0 57260.4 284792.5 1048180.2 0 472858 3634576.5 0 0 2016533.1 277420.2 1297256.2 167082.4 0 1905022.7 2361044.5 258562.2 507668.7 105246.9 2687907.2 1930700.6 998563.4 1052319.8 0 40171.2 489694 725616 344089.2 947321.4 0 373320.6 752828.2 515565.9 377735.9 361531.7 432687.1 332314.4 440934.3 350267.4 468437.7 5083153 361080.4 1412623.9 384522 478500 329960.6 1410736.7 0 416961 391959.2 0 1163593.6 468911.4 450350.3 478965.9 0 457974.8 573750.9 1841158.2 4347185.2 1770400.8 447024.8 427493.9 361031.3 462503.8 476861.8 381088.3 0 738517.9 500808.7 717049.2 0 385267.3 446071.6 111302 296503.8 177091.3 892921.4 94462.6 0 643182.7 0 411182.4 1427986.2 421326.7 194321.4 858570.9 0 999649.5 77459.1 2489072 469239.1 24831.7 1873295.9 0 918848.8 1523595.4 181484.8 627146.4 94510 201210 1434408.4 843965.8 790221.8 0 1661213 411509.6 361620.1 0 1061645.2 614166.8 0 2532520.5 712689.6 2107496.3 721914.9 0 27279 3018271 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339234 0 0 107152.3 0 0 0 1350398.2 653891.6 0 330756.5 336938.2 259389.6 345293.1 245424.6 0 0 0 0 0 431.8677_144.5 - - - - - 431.8677 144.5 4 431.9061_23.2 0 0 5725799.6 1788033.9 7932836.6 4657270.5 2358204.7 1972206.6 4932169.1 2311059.8 5862246.8 2664228.8 1836109.9 5362936.8 1240960.7 7026313.8 2047109.5 1828624.1 4226030.8 949542.7 2624153.6 2816262.6 1397758.8 1774162.3 2932526.2 464280.1 2729699 9155706.2 1640839.5 2537797.8 6270242.8 2659299.4 2461070.7 3972479.5 2998255.5 1818098 5023528.1 4674247.1 6208112.1 1522041.4 0 1909661.9 1713714.1 6546191.8 1253443.8 1295241.8 4222692.4 2170735.5 1103165.3 4508819.7 763715.8 7683731 2196036.6 471748.8 5236740.1 0 4745936.1 832165.1 8260622.6 5326241.6 1701960.9 2768414 0 967306 1580703.2 1902194.3 3702502.3 2514042.3 5208855.8 5351503.6 2106631 936953.6 4619262.3 1132283.8 533893.7 2028248.5 6171562.7 4780685.6 1446285.5 1169316.4 3144755.7 5406070.3 2471876.2 6802892.8 2973995.3 2813132.8 1971258.6 6327191.6 1488871.4 3613850.5 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1811015.2 0 2773517.6 0 2310187 2187254.1 5552261.4 3065544.7 0 5551296.7 0 0 2172543.7 1812632.7 1990045.1 1366176 1205989.7 0 0 10109589.9 3716366.8 7544600.4 1680097 2853965.8 5637301 3613354.5 1681743.6 2767577.4 0 0 2825699.8 1165871.4 0 0 1955572.8 0 0 2275316.4 0 2889113.8 4452067.8 6700061.4 0 0 594456.5 0 0 431.9061_23.2 - - - - - 431.9061 23.2 4 432.0827_290 709333.7 902335.4 201990 535968.2 289451.7 1239250.9 420629 1191019 948766.4 1189536.3 378872.2 1024502.5 537255.6 299912.6 380525.3 382922 647099.2 273240.2 429573.2 1247816.8 791891.2 248258.7 154267.3 334582.4 145232.2 45574.7 0 235915.7 785083.8 196470.5 408706.5 140095.3 346113.7 115876.8 138175.7 926382.4 1111881.9 412309.2 320924.4 178674.6 178201.7 151406.9 408142.1 34600.7 49544.6 330599.2 114476.4 0 0 0 0 248125.1 265509.3 715401.9 323879.3 299342.8 0 272556.3 298370.2 244012.7 242502.5 516402.4 263143.6 0 612708.9 946401.6 255277 232785.6 219619.1 214638 213830.6 2434845.4 602161.9 0 0 583745.6 230533.9 229532.5 0 0 0 0 0 225196.2 209891.8 226632.5 0 0 217801.2 0 0 0 0 0 0 0 0 0 0 0 275097.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18419.8 0 0 921285.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675366.5 43056.8 1911938.9 0 150488.6 0 98131.9 0 176052 68079.7 230360.8 276092.7 94047.8 483981.1 388436.2 334769.7 438718.8 325458.8 128396.3 371849.6 822951.2 0 3702.2 695886.4 29278.2 714678.6 95305 463596.4 614620.4 512825.5 418242.5 1992184.8 0 485280.3 617791.5 500843 446602.7 199110.1 562108 311623.6 253702.4 330207.3 250043.1 375204 407681.4 489608.7 220838.2 424751.2 315454.2 0 722153.3 1072325.3 493031.4 699856.4 356808.3 759364.1 474705.6 305104 661068.8 466818 565732 699399.7 625378.8 540243.1 205233.1 358827.2 620266.3 553767.9 61197.9 587642.1 493854.8 186628.7 704530.3 0 453068.1 530496.3 416248 622655 250047 282684.6 209095.9 60519.9 0 165308.1 1415699 0 0 0 344314.8 101324.8 233390.8 0 0 239074.6 485202.3 432.0827_290 - - - - - 432.0827 290 4 432.1776_48.5 23147.2 147735.6 0 0 2435817.5 0 0 845575.8 2834885.7 3115216.9 49464.7 1891236.6 0 2413031.9 590827.8 2013390.2 2589506.1 2414182.7 6200458.4 1186969.5 2620614.7 954525 0 1795945 0 0 0 4237319 663649.7 0 3237228.5 541608.3 0 2057612.9 6087601.6 0 2053082.2 0 3746843.9 0 205074.3 625264.6 0 0 999011 0 1395286.7 2179018.2 0 0 0 0 0 0 1714954.7 0 576811.1 1160072.4 687260.5 193115.9 2378282.3 81288.2 0 1835689.8 2220237.4 629987 1574900.4 0 1044098.1 0 31898.4 0 505576.8 842813 0 0 0 338801.4 1351768 141707.9 4411154.5 335276.9 0 933992.1 2812280.9 1363472.6 2882710.7 0 431096.4 103280.4 1371877.5 4576411.3 1614700.7 1194032.6 696037 1523845.2 1494165.1 0 0 384239 2977161.9 0 0 0 4883786.5 5149104.2 1091716.4 142468.2 0 183689.6 1355908.3 1637602.8 1623276 530734.7 1359250.1 0 533170.8 89453.2 260684.6 1557240.9 1036469.5 0 1086262.1 0 1273724.9 1342377.1 1441220.5 770716.2 1320736.3 580095.5 4477691.1 153897.2 185222 2595607.9 4436133 917235.5 632950.1 0 1607257.4 0 1973301.9 215498.4 1069076.7 0 2380506.3 1091376 0 0 0 0 0 0 7138644.5 0 0 0 1701815.3 5491527.2 3833139.2 533246.1 5583040.3 1709728.3 0 0 912486.3 1605362.9 0 0 78918.6 2106437.9 0 934059.3 4802030.8 0 0 0 290939 556423.3 0 509193.2 0 729485.8 0 0 2305745.1 122940.3 1582807.2 1812220.9 0 18793 1433378.8 32702 12540513.4 2578689.6 1115639.9 642198.7 0 0 0 206486.4 16496.1 0 0 226451.2 198534 0 98606.9 150996.4 174494.7 22107370.6 144188.5 98249.4 28891.7 38620.5 91128.6 84586.5 256589.1 558444.4 8357.7 110621.6 437396.6 50307.7 0 0 175808 149301.4 239116.1 79458.3 0 216858.2 724370.2 264927.7 208748 29765.8 0 191688.8 25408.1 147515.1 22633108.4 262562 0 311791.6 425930.1 0 0 84930.2 28928.3 432.1776_48.5 C10299;C10319;C10518 Echimidine;7-Angelyl-9-echimidinylretronecine;Heliosupine;7-Angelyl-9-echimidinylheliotridine;Piscerythramine M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 432.1776 48.5 4;4;4 432.1808_179.2 11248.4 486369.3 9061.5 4164.3 21502.4 6471.4 3080.5 7034.9 8086.7 8893.6 9929.3 8797.3 7891.5 10665.2 6012.9 6957.8 8226.2 42635.6 22483.7 38958.6 9685.8 7511.1 11265.7 20751.7 4342.3 12887.1 30778.5 36834.6 15719.1 417025.1 15832.7 8378.9 15925.5 26411.2 102006.3 21355 8103.5 6953.2 6861.9 15878.9 25703.2 10983.7 9576.3 31444.9 22417.3 2953.7 8317.5 4843.9 0 0 650216.3 495346.5 0 0 18826.1 0 32222.6 7672 7695.2 2672.7 28629.6 11487.3 0 6753.7 12439.6 7281.9 13288.8 25515.8 6498.5 0 6193.8 0 8355.3 7042 0 17074.1 0 43076.5 5514 22833.4 13335.6 9665.6 0 5901.2 8609.8 0 0 0 0 101369.8 0 10781.1 4881.8 0 3772.9 0 4347.1 20192.7 8982.3 533508.3 372817.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43297.4 0 0 0 0 0 0 0 0 0 0 0 27274.7 334087.1 557536.8 0 40424.9 24730.7 7904.9 1956.6 31956.8 0 0 0 0 0 5139 16639.7 10368.8 0 0 0 10247.3 5276.5 21567.1 2292.2 23567.5 0 20809.8 7761.5 36997 136663.9 13085.2 26632.3 13295 4647.1 5703.8 38199.9 3068.1 4864.5 22169.6 22554.1 4806 11844.1 2987.4 6260 15919.8 29822.4 10460.9 7580 16130.6 17227.9 0 581491.4 155482.5 0 8421.4 0 11060.1 3428.7 0 36257.1 2859.4 3470.8 255044.2 3077.5 5642.8 8825.5 4428.1 3575.3 3782.9 0 6714.8 4996.8 0 3969.7 10029.9 3206.2 3999.8 0 0 0 1994.4 4099.4 4177.2 0 0 0 0 0 0 5447.2 0 718521.1 0 0 0 0 17220.1 6754.7 168884.9 5409.3 432.1808_179.2 C10299;C10319;C10518 Echimidine;7-Angelyl-9-echimidinylretronecine;Heliosupine;7-Angelyl-9-echimidinylheliotridine;Piscerythramine M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 432.1808 179.2 4;4;4 432.1878_182.2 463952.6 1423528.3 617278.9 612651.8 1479066.7 1052055.4 1015152.5 1229240.9 1530141.3 1678547.8 1193650.8 1029264.5 1001120 1695363.4 1430597.9 988271.1 1324024.7 1909869.3 2197123.9 1826285.1 1293307.5 1077935.4 1887394 2075916.8 2085824.9 639123.5 621475 1647833.1 1487311.4 1801735.4 1879632.6 1667818.7 2074034.6 1255139.7 1876114.8 1707564.4 1332240.3 712336 1293343.8 1085599.5 1032615.1 832454.4 941565 1247439 923350.2 1090663.3 1434326.7 1157314.5 675664.5 649312.7 1369241.1 1490743.8 1157383.6 1134882.6 1340444.8 1345868.8 1297675 1246614.7 1466036.2 1412409.6 1792183.1 1583987.6 1233978.7 1267167 1647758.8 1344641.2 999255.3 1416652.6 1801426.3 1840359.8 1263363.6 1292227.1 922171.8 1182701.6 745699.1 767269.1 1579931.8 838926.4 1548278 1335216.7 1668822.9 1171467.3 3571126.8 971304.1 859778.3 1102431.8 1231872.7 1140985.6 1011700.5 1289256.7 1238784.7 1055760 1077938.1 1608416.6 843450.9 1286924.3 1319617.2 623094.5 633441.7 2003752 1756191.1 904792.1 912567.7 1301734 1058849.7 961324.5 1065050.6 1102671.2 1304576.5 1592622.6 1970199.6 1356556.7 1212685 3048835.7 1180674.7 1047499.2 933617.1 1438088.8 1308110.2 1055372 1301266.5 1027723.1 854066.5 962093.4 1088925.9 954460.9 2077087.4 1514259.2 2017868.1 985722.6 980051 1183647.6 1074060.9 1265642.5 1529176.7 2580774.9 1346935.4 0 1553136.5 1309805.2 1393432.9 835006.1 1331327.5 728718.2 1101769.4 1211780.3 906572 875639.8 1384427 1409738.4 693626.3 908313 1143318.5 1254176.7 1507018.2 1961847.4 1065738.1 1684058.6 900353 1178319.6 1135638.8 1570537.4 1511776.9 1364644.8 1502147.8 3793090.2 1177972.1 951658.5 1188754.5 1259836.8 1172774.2 892175.7 1352129.5 874546.5 949646.5 1315279.9 1371537.8 1016393 1630243.9 1914151.8 1468305.9 905489.5 1263409.3 937154.4 1308596.7 1174031.2 1465604.8 1035635.6 1662297.7 855628.8 1184843.2 1488175.4 1057444.8 1046462.5 1191774 878476 1384822.5 1378165.2 1492931.1 1714653 742306.8 722627.7 879064.7 1539024.8 1699287 801913.8 1267258 1575860.6 972575.2 792928.5 2114864.2 738049.5 999457.5 1804830.4 971375 1052033.8 758951 1100513.5 1230574.3 1463836.2 1335837.6 948692.4 672158.9 649685.1 1775615.4 1505029.6 977022.2 1482092.8 1108066.6 1095088.7 1292926.5 1846015.1 1088234.6 1427689 0 1072865.8 2259641.9 1786131.7 2265001.5 1062116.6 1812497 1256833.3 1582407 1404440.7 1260157.4 1875447.1 827275.5 432.1878_182.2 C02008 Aspulvinone H M_[-0] Unique InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N 432.1878 182.2 2 432.1928_85.4 77668.4 0 0 0 225802.2 144112.7 408691.8 0 364911.7 314754.9 0 298225.8 156063.4 163801.9 346888.5 0 275317.5 377207 104150.3 0 98333.5 142977.5 212037 81786.6 155893 0 0 12598 158326.3 21109.7 291871.8 0 111236.8 0 640879.4 0 0 130845.2 343871.6 213387.9 235304.4 348397.1 189603.9 0 160679.9 193864.1 32714.8 161766.4 0 0 15858.2 0 0 0 171089.5 315061.9 292910.7 0 0 0 225911.1 0 279441.3 155439.6 0 82967.1 300265.3 64920.8 185854 0 0 0 156209.8 0 0 0 73440.5 167663.3 0 0 0 0 0 127292.7 293917.6 567641 0 0 0 0 0 0 55285 57049.6 131175 0 211297 0 0 0 0 0 0 173314.2 48943.7 0 274765.5 143638.6 0 140983 431984.8 0 390553.3 0 0 314932.1 58185.7 110648.2 52829 0 335468.3 71358.5 59118 0 130541.3 110139.8 0 0 0 146722.7 0 262763.8 405971.6 124100.9 0 480329.5 233340.3 340094.8 0 111027.3 0 45099.5 279268 150421.2 147144.4 0 0 0 0 0 0 0 80871 164479 202816.5 0 0 0 53235.4 206499.1 225470.4 123555.8 55745 166672.8 217457.8 192613.3 0 0 0 0 0 156111.3 167913.1 0 0 162177.6 0 200041.4 190936.2 0 84167.9 259310.2 0 747408.5 119015.9 73646.9 0 199272.6 338803.5 232480.4 0 0 360171.4 179184.3 0 220373.4 0 0 0 0 0 0 106648.6 152233.8 232346.1 160455.1 155852.7 111220.2 280750.4 0 0 0 218141.9 352346 81067.1 293867.9 640705.6 202114.4 0 554340.3 111220.2 106865.2 0 0 110683 91742.6 0 106427.3 0 133949.7 278979.2 124187.7 0 188070 0 96564.3 174545.8 0 0 160075.4 0 257843.3 0 0 0 0 73617.2 432.1928_85.4 C11221;C11615 Formylmethionyl-leucyl-phenylalanine methyl ester;FMLP OMe;Pristinamycin IA;Vernamycin B alpha;Mikamycin B;4-4-(Dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1;Streptogramin B M-H2O-H;M-2H Multiple InChIKey=KFKWRHQBZQICHA-UHFFFAOYSA-N;NA 432.1928 85.4 4;4 432.206_178.5 0 298777.6 306859.6 252081.3 0 0 0 0 0 0 52000.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315300.5 284199.9 0 0 0 0 0 52900.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319758.6 298992 390719.6 319024.9 335395.6 309507.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333215.9 356643.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160525.9 141194.6 249322.7 339796.2 213307.6 212350.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204251.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184233.3 508515.9 217170.8 216543.9 384433.2 523202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124591.5 149770.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218488.3 206248 242189 202060.1 185438.1 181548.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127896.1 150773.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463184.4 374890.7 453550.4 0 432.206_178.5 C07908 Mycophenolate mofetil;RS 61443 M-H Unique InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N 432.206 178.5 3 432.2238_177.9 162866.5 354022.7 344703.6 231116.1 249889.7 237994.2 223992.6 287777.2 289700.2 287951.4 244472.1 354718.1 289310.8 457433.6 344227.2 324052.9 364695.2 521508 347032.5 404128.2 433340.2 558566.5 483998.5 488518.9 523181 194255.3 177083.9 560388.8 674888 634275.3 716815 599782.8 554012.8 428137.8 983274.2 614397.8 708800 237050.3 299755 260257.7 573444.2 304343.9 278589.3 369793 311056.6 365710.7 244211.3 255592.5 566961.3 909904.8 398313.1 425208.3 786912.9 849764 221149.7 358928.5 127802 249748 309941.4 498928.7 484252.5 374466.2 437720.2 281171.6 379875 486455.5 248731.4 234147.6 337457.1 321667.6 342709.2 406893 489189.3 318097.5 452719.2 724438.8 499776.4 268870.9 525076 367401 392967.4 315580.3 458156.4 167029.5 340621.8 249452.1 251546.5 315343.1 568197.6 243703.1 554985.2 401402.9 408772.7 288816.1 340279.7 497974.4 258766 792179.7 625648.1 1043271.6 692628.6 848323.5 600888.5 470367.1 457670 241066.6 450251.9 208915.8 321504.6 221334.5 361197.2 525249.2 621795.4 409316.8 370291.7 133507 236330.7 191925.5 246509.9 377567 214361.7 350178.2 212206.5 664507.5 410178.5 576438.8 401522.2 580726.9 340410.7 408671.9 278048.7 187203.8 503441.8 392093.9 362826 534529.6 399424 0 259331.7 413287.9 618204.8 435375.9 263537.6 334633.3 411318.9 708316.2 436798.1 966127.5 838096.6 876411.8 242318.9 98348.6 198432.3 370026.9 369237.6 187313.4 109128.2 260182.6 214301.5 292107 264604.6 327182 239922.5 387856.5 460073.2 411517.2 350272.4 325497.1 268975.2 473665.2 469568.8 202121.4 431652.1 762347.9 621894.2 393298.4 488232.1 379728.2 442528.9 480855.1 302486.3 326450.3 403678.3 605687 302022.5 239921.8 818211.1 409102.2 855274.5 407651.8 431594 650966.5 471719.7 435615.4 428893.4 451041.7 753137.9 771710.5 504465.3 805794.9 195206.2 149264.2 148303.9 364571.1 514486 260119.7 392971.1 560364.4 229438.9 155986.7 447469.5 153979.9 279287.9 384109.3 380003.6 310251.3 625887.6 472461.2 382495.9 259058.3 419244.3 398813.4 293723.4 156489.4 520516.3 318485.3 455606 383778 577477.4 421574.3 1116236.4 529202 365099.4 620271.1 0 492141.5 443880.2 644352.5 0 582598.4 254384.5 484976.9 361991.3 688293.8 347209.1 321398.1 592006.2 432.2238_177.9 C09249 Usambarensine M_[-0] Unique NA 432.2238 177.9 2 432.2468_83.4 174021.2 195474.4 658365.2 138764.1 514088.8 242590.5 110248.9 996394.8 263885.7 84294.7 84326.8 199228.2 193943.6 105617.9 257823.7 294915.7 276378.8 678909.1 109327.2 111402.1 70974.7 63561.8 127434 415763.1 169258.7 158112.3 380950.9 95081.6 93767.6 114077.7 306713.3 1059833.3 389482.6 84275.4 217279.7 487633.3 408582.3 170088.8 210128.3 317390.6 168698.3 164105.7 199174.2 93028.6 82168.9 213732 426311.4 187882.5 97936 84215.7 209723.2 289289.6 136751.3 29950.7 379017 778740.9 131825.8 176725.6 107380.3 236954.3 584397.9 327155.7 778507.7 386016.9 618251.4 145850 468284.4 63600.3 97377.2 216677.8 248446.3 224971.7 22506.6 0 131861 33785.8 246667.9 76020.3 186969.4 184002.9 60078.2 207568.3 240542.8 239577.4 244473.8 606372.9 151471.5 114443.6 265553.8 301488.2 668011 34516.7 359626.6 0 247758.1 125739.1 381763.5 0 13318.5 257070.3 198520 69532.3 52377 208953.6 40342 124583.9 585209.2 57817.1 124587 139935.1 157029.4 362993.7 130905.3 246288.5 244543.2 0 299595.9 160576.3 65975 0 921077.3 235535.7 174993.9 97805.4 42457.9 122798.3 311501.3 192775 71953.9 91066 47980.3 283477.2 371490.2 535527.7 0 262340.3 589108.3 0 95276.5 126405.4 459812.9 0 852718 358869 597417.2 234797.5 82322.7 154931.2 267693.7 233898.8 160999.9 0 574762.4 126836 269714.1 195145 0 108822.9 78665.9 176746.5 162101.4 323529.8 248308.3 212073 301369.5 547558.6 95416 227593.8 129917.9 34000.5 210870.2 32313.1 153997.5 0 0 17180.7 263046.3 155486.1 52531.9 0 129136.4 239636.2 253974.5 8305 442121.4 342851.4 869090.5 181987.6 121885.5 145884.2 185433 308899.6 877280.4 454469.4 616791.7 136538.2 424652.1 0 255469.1 294989.4 49862.8 113709.6 123601.3 691378.2 330170.1 155561.5 238894.4 844084.9 435448.5 262318.2 84799 89159.1 156736.8 140909.7 351260.6 27066.2 425262.9 85913.5 53149.2 389313.9 299519.1 127697.2 84520 107971.4 553373 386152.9 79147.9 368911.7 46191 90388.8 86710.7 45871.6 0 56646.2 0 44117.7 220747.2 369315.7 511465.8 690924.8 657202.3 110780.5 83380.7 253032.8 149171.9 318351.2 163744.2 432.2468_83.4 C11298 N-Formyl-norleucyl-leucyl-phenylalanyl-methylester;f-NLP-ME M-H Unique NA 432.2468 83.4 3 432.2685_191.2 0 0 72342.7 163845.9 0 0 0 0 0 0 1039206.7 0 0 0 0 0 0 0 662496.9 0 0 0 0 299488.5 0 90393.6 75584.8 0 0 615263 545443.3 0 1446833.9 435741.7 0 855779.9 386581.6 195775.8 0 67690.9 63891.3 0 0 0 0 0 0 638720.3 114802.5 159174.9 0 262704.4 227617.5 192561.6 0 0 163219.2 0 0 0 0 567484.3 0 0 0 0 0 0 0 0 1260591.4 97270.4 0 0 279707.9 182304.9 0 395573.3 0 0 394663.4 0 0 0 0 0 0 0 0 148196.4 0 1230917 137193.6 0 0 0 0 67703.5 125298.1 0 0 222277.7 202102.8 81611.7 0 0 0 0 0 0 0 0 0 0 620967.9 0 404314.7 308715.8 0 0 0 629822.6 0 119044.6 0 0 195931.1 0 597405.5 273816 0 0 0 1292448.4 0 518150.2 969557.4 0 0 0 0 0 0 0 0 0 48577.7 99178.1 0 0 287994.7 0 172793 0 0 0 0 416611 204248.9 0 531915.9 100843.6 185654.8 170145.5 0 0 0 0 266201.3 243412.5 232175.9 0 91968.3 0 0 178652.3 1403376.7 0 0 0 0 238573.9 263771.8 0 128681 762182.6 0 0 0 0 1505800.8 0 0 0 0 0 158372.4 0 0 0 0 0 0 0 0 0 0 0 0 148786.2 0 0 0 0 0 0 0 0 0 0 0 0 198636.5 193442.8 0 0 238079.9 0 0 0 0 393901.1 0 0 0 0 0 0 706202.6 0 0 0 0 0 665447.8 0 0 432.2685_191.2 - - - - - 432.2685 191.2 4 432.2962_175.1 180988.4 186929.1 186484.7 185363.2 236501.2 313419.6 182871 182281.8 343457.6 987865.7 403807.9 247467.4 212511.9 155321.5 205474.8 168634.7 218263.2 336918.4 682730.5 225543.5 305307 664990.1 173543.1 313910 324529 194851.8 196207.6 553440.1 629659.2 262378.2 248592.9 215096.7 545201 345928.3 328541.3 222137.5 354787.1 274574.6 216979.8 377325.6 226188.6 325709.7 218589.6 258779.7 1116758.6 338305.6 161898.6 177341 180439.9 176456.3 197229.2 268788.7 223061.1 204170.3 724877.5 169044.8 247181.9 352181.7 110656.6 278387.6 264085 624343.8 134531.7 489096.8 309850.9 388669.7 144401.1 203361.5 102637.1 395772.7 1317523.4 377450.6 433065.9 338697.6 281576.5 281346.3 303485 358329.3 225013.9 225252.6 282605 228700.6 302665.8 142054.1 365551.1 102102.6 386313.1 300477.3 366393.3 386428.5 124101.3 299196.7 93132.9 366676.5 156373.8 248272.5 332361.1 207691.4 226050.3 263745.8 148903.9 114103 121656.6 187687.5 362617.2 374533.4 348532.6 574654.5 247173.8 390895 552877.9 150062.8 643343.6 188870.3 271715.5 609414.6 288819.4 385991.8 664891.8 290317.7 218248 325215.1 173801.5 120988.4 292195.2 556935.3 326538.4 95380.7 168143.3 339776.4 155113.6 844189.4 284158.4 216845.1 162744.6 785926 277824 0 302122.8 250552.5 156664.8 701766.4 287105.5 99027.4 177182.8 478371.1 152809.4 157794 120564.6 275873 172165.8 153759.4 388210.5 235555.8 552525.6 94340.5 144150.2 192310.8 175165.6 248149.1 418850 210377.2 176736.9 198064.9 722883.3 997632.4 224946.5 107237.9 311238.9 201394.6 150280.8 337682.7 317883.8 213259.5 100108.8 342838.8 202753.3 234750.5 517872.7 213963.9 381366.9 519821.1 136267.6 269145.9 316334.5 247353.2 839066.6 330627.5 463258.5 117898.2 157464.3 193483.1 655238.9 362638 638638.8 243453.9 272488.5 249337.5 198669.1 190189.3 169125.8 128687.9 487981.6 260356.5 340096.7 464877.8 349703.7 129810.2 368560 361548 265566 243180.8 375012 152812.5 376543.5 206839.9 498812.5 976197.8 259373.8 375498.6 430579.1 367457.2 123818 94680.1 261819.3 485907.3 349187.3 320944.4 115224.8 290433.1 911192.9 314283.3 251736.1 166319.6 0 231475.3 401882.2 573950.8 494036.9 65689.9 92392.7 239502.4 337752.3 46494.8 59643.8 215065.8 211948.3 432.2962_175.1 - - - - - 432.2962 175.1 4 432.3047_212 4095280.7 8172749.1 9774737.5 9174821 8752542.4 9010995.2 6738371.5 10124464 6932220.2 6730376.5 6565407.7 6740355.2 7803637.8 7608275.1 10451478.7 6874674.4 5932865.8 7623935.1 7637731.9 6957695.1 8500959.4 8428603.2 8693773.6 7842615.2 7770746.5 5664650.7 5685391.8 8282338.3 7644958.7 6043274.3 9403642.4 5724576.9 6378877.6 6322969.7 6847271.6 6558687.4 7982160.8 7895424.4 8768898.9 5937687.1 6922291.7 5792006.5 7456768 5792117.7 6245934.7 7592191 7183306.5 6039911.6 6253144.8 6254528.9 7808429.8 7859678.9 6243721.3 5718202.4 8753677.4 7935543.6 9054289.5 8306954.7 9829160.2 7333217 7696765.6 9270322.1 7347220.6 9287421.7 6482680.5 9163828.2 6857595.9 7385258.9 7557084.2 7974778.8 7968944.7 7109910.8 7407072.7 6923491.3 5592291.5 5778928.4 6940574.5 7237971.2 7618797.2 8639366.7 8953619.3 6968863.2 9075228.1 6738812.6 5788288 5455212 6117188.1 5417929.1 10018005.9 6614095.8 7728253.7 6947939.5 6601986.2 7315225.9 7606196.2 6337726.2 9718257.1 4788667.4 4635696.1 4530515.1 6026867.5 5228673.6 5513908.1 7488993.4 7444853.2 6420725.9 7211501.6 6928161.5 7045120.7 7775495 7952581.6 7786072.4 7448429.8 6920831.6 7477910 6488011.6 7280474.3 7361260.3 7741108.7 7416440.3 7847196.4 7959863.2 7085109.8 5705596.6 7015749.2 6812107.3 7085861.9 7790459.9 8243297.4 7278979.2 6914645 7064931.8 6688546.1 7115963.6 8341840.4 13356254.2 8225092 3703217.5 7326152.3 6277571.7 7207018.7 7540725.1 7825249.8 7682671.6 8625898.1 7331326.2 7246949.5 6935015.8 6206953.3 4582672.9 3591002.6 4504725.3 9289351.5 8980843.8 10267172.5 9077329.3 8156375.8 7329380.6 8299922.6 8457920.3 7292196.9 7153758.9 7938729.3 9381761.4 8237635.8 8518782.3 7967008.9 7945031.3 7398632.9 7548860.6 7908089.6 6204355.4 6463978.7 4915436.9 6379457.3 7353984 8112734.5 7518166.9 7410079.6 7684447.2 6973791.3 7059400.6 6873597.7 8820011.5 7119551.7 7029972.9 8587899.2 6841133.5 6204825.5 6843546.8 6598755.4 8808414.3 6434434.5 6599397.1 8704112.6 6828985.6 8039826.3 5261572.3 4303720.3 7283512.1 5377095.5 5634079.8 7889307.3 7275555.9 7299189 7780307.5 7408024.6 8155885.9 7102024.6 8404438.4 9778411 5703084.6 6885374.4 10009367.2 8678906.2 7041820.5 7588089.2 7701369.8 7904458.3 7953047.8 7195618.3 6099708.2 5678464.7 5580318.9 7507312.5 7060717.4 6478183.3 6732628.4 8552819.2 7514123 8048724.7 7822111.6 7879527.6 7705051.6 3138934.8 6309648.7 8607520.6 8155258.7 7425391 7897294 7874370.4 8137634.1 8070621.1 5022938.5 4394213.5 7538130.4 5996088.7 432.3047_212 C06543 Solanidine M+Cl Unique InChIKey=JVKYZPBMZPJNAJ-OQFNDJACSA-N 432.3047 212 4 432.3104_207 91016.6 68022.5 94979.2 0 248381.8 0 0 65798.7 0 0 271230.5 414855 0 0 140750.7 91053.7 0 0 0 0 0 0 0 171269.8 0 45198.5 149501.1 19643.1 0 84475.6 28229.6 0 0 143162.7 633207.5 0 0 73436.3 225445.7 273163.3 0 242623.3 170022.5 0 0 203347.1 140613.8 434872.4 0 0 105017.9 141946 65346.6 43229.7 0 0 0 0 190069.9 96698.3 0 150941.7 0 0 20446.2 0 0 172994.2 104642.8 0 223288.7 153011.4 159150.5 0 61380.8 46125.6 90597.5 126683.2 0 0 0 110434.6 13275.5 382656.4 34622.3 0 0 16397.4 2962.5 34817.4 69584.9 0 0 39752.2 604383.9 177607.9 103516 38106.3 46345.9 146361.7 68841.8 0 0 165162.3 10331.6 0 60887.8 0 0 9025.5 0 10881.2 0 0 0 0 4132.4 258965 99058.9 0 10948.9 96771.3 116215.8 0 0 0 0 51353.6 0 75803 81704.2 2621.7 29740.7 0 2841793.1 44039.8 190741.7 0 142666.7 13877.5 0 0 0 0 0 8303.2 0 0 76640.6 41414.4 3112 5116.8 0 0 28081.9 19350.9 5037.7 58603.7 17202.7 0 22807.7 0 6791 8465.9 2247.3 62531.7 0 0 13165.2 105744.5 100748.2 1784.5 9958.1 726224.8 0 84056.1 0 16775.6 0 0 23528 65767.6 44819.5 0 33025.7 4460.2 0 0 21441.6 0 23122.7 42893.8 0 0 0 18336.3 14750.9 13912.7 2922509.8 68222.7 25091.7 83988.1 0 0 51013 0 508701.2 522402.7 285327.1 15179.5 87591 370215.5 161032.4 38652.6 0 403399.9 67282.3 0 0 43307.3 0 0 0 3514.7 0 0 306218.8 77559 17961.8 43624.9 0 18455.4 3771.9 0 0 0 12375.2 6013.9 0 14305.8 343451.8 0 0 126400.5 30686.6 219375.8 161405.1 432.3104_207 C15557 Glycolithocholate;Glycolithocholic acid M-H Unique InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 432.3104 207 3 432.3123_108.9 1942231.3 2976163 1604364.5 1591291.2 1500601.5 406090.8 997271 3521236.3 0 0 754112.1 4365599.7 610782.5 433546.1 1573644.7 2450662.9 489995.2 308671.1 299579.3 264686.6 507646.3 0 963367.3 6407728 292278 1931808.6 1760409.6 710672 0 306708.1 405610.9 557037.5 342785.4 2617351.4 442748.9 341132.4 1353330.5 805809.9 4445035.2 776184.2 0 1341284.8 361363.9 1095445.9 382788.7 2279776.9 2989768.8 743337.9 1602373 1654685.9 3827532.5 2884655.1 1517651.5 1494640.8 0 0 0 0 4821637.6 1384105.9 375780.8 1505352 0 0 1325349.9 483591.9 0 1603709.8 40362.9 347957.5 366821.6 2492080.7 424695.7 61839.1 1455105.9 1530278.3 5614105.9 3501277.3 153371.4 319561.7 0 3872963 376595.4 708954.2 888509.9 322044.2 0 982496 288521.7 1153268.3 2829613.3 0 329627.9 1473458.5 322529.7 3647514.5 2252321.6 1449477.4 1358665.2 3045721.7 2564059.5 1280777.3 1130522 4864982.6 1226961.2 1896515.6 313003.7 202387 176895.8 914519.1 1060113.2 1627132.1 317215.8 147077.7 101577.4 407814 872907.3 5712759.3 2843077.3 159875.3 143142.6 936916.7 392309.5 1235847 139740.6 119399.8 371637.6 1253054.1 2634462.1 3319669.3 2856302.7 1626362.3 592147.3 2214513.3 348403.4 2385312.9 4859529.1 0 4486698.5 2191562.4 2271380.9 0 0 666512.2 197389.9 1470908.3 1346600.4 1421602.5 2411167.6 2546275 1106534.6 875855.7 0 811936.8 5530943.8 1330050.9 1445502.9 3666075.7 685894.3 0 759980.1 653258.4 392494.6 963145.4 1306354.5 529802.8 0 0 1901894.6 5164533.4 3852876.1 1505563.8 2089193.2 1094579.6 882500.1 4512299.5 0 1149562.2 0 0 0 780536.8 495924.5 1059334.4 2348266.6 668790.2 0 826127.5 2640416.4 563636.8 1085681.7 4059054.2 0 727265.2 0 934078.8 1459124.2 1350285 2459850 2602354.2 1251627.4 1233333.6 0 412652.4 2335249.8 0 3395606.6 3982635 3200229.6 730484 1575351.7 3225730.9 55721.3 1174535.5 108566.6 3317387.1 736272.6 478292 0 118599.6 947077.9 374530.9 1271941.3 1246709.5 0 782649.4 2885700.6 598717.4 647043.9 1042347.3 570273.6 1607012.8 1822279 0 0 14953.1 951707.2 1065597.5 576123.5 450212.1 6995470.5 56327.1 663289.7 1374468.5 1363431.9 3240829 1706273.8 432.3123_108.9 C15557 Glycolithocholate;Glycolithocholic acid M-H Unique InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 432.3123 108.9 3 432.3201_156.6 1168264.4 1127837.4 1179984.1 1198342.4 1589928.2 1371784.5 1378421.8 1445453.3 2134032.9 2608697.6 1154873.8 2120870.6 1687864.2 1332031.8 1495694.8 1950272.2 2020020 2160194 502152.4 2316531.4 1887089.1 1256974.6 1903575.6 3105006 1692041.8 1257968.2 1238438.8 198573.1 1678878.7 1142179.7 2362796.2 1673319.2 2535140.3 1603777.5 2632448 2014953 3176437.4 1163991.4 2346450.8 2251959.6 2309014.1 2533863.6 1960747.7 2246951.6 2912731.8 1421871.6 2163782.5 1971228.8 1003614.9 785743.1 1281995.5 1561960.2 1137285.7 1219632.5 1794306.5 1067332.7 1880093.8 1940269.9 1893745.6 1988120.7 2185776.1 2158664.5 1162622.5 2245267.3 2395705.3 3927008.2 3431275.4 2939240.3 1878226.1 1674964.8 2092215.9 2642288.9 1822937.4 1253016 1364244.8 1338536.4 2346745.5 1785685.2 1373543.1 1378884.4 1602478.5 1314745.1 2467336.9 715598.4 1485567.1 3100854.9 898850.7 2317784.4 1188391.5 1390685.6 1331928.6 1490041 1155099.3 1698379.4 848272 1624580 1572700 1274365.2 1156567.7 1229794.4 1048674.6 1075952.1 1125164.4 1556995.1 1920795.6 2239548 1534832.7 2012096 1994959.4 1812889 1445781.5 1516030 1435996.3 937685.4 2849023.8 964856.7 1781488.1 2226543.3 2411088.5 1343013.9 1047176.4 2660882.3 1373736 1138977.2 3590487 1096478.1 2663432.3 2122213 2731288.4 1868560.1 2109631.2 1944018.4 3644263.7 1752822.7 1829888.7 1858732.6 1399785.8 0 1535714.4 1960039.3 1567169.9 1333177.4 1350764 3100102.8 1582424.7 1481217.4 1127538.5 851091.1 1290567.6 968136.7 1112843.7 1196334.1 2188943.1 1444520.3 1889699.1 1104986.2 1748968.4 1412924.5 1701037.5 1593518.4 3102501 3275096.1 1258922.7 1393698.1 2350716.9 2819911 1185260.4 1731467.8 1411833.9 2013337.5 1224509 2011193.7 3005429.4 1601480.6 1081034.8 2206138.1 1320869 1502827.8 1026184.5 1233264.2 874707.9 1158539 2171589.8 2264487 2636669.6 2150350.9 1149121.7 2154126.2 1514380.4 924459.6 3087637.5 1442401.1 2995218.7 2329191.3 1252685.9 1499824.9 1714403.7 1756361.1 1123357.6 1252871.6 915779.9 1112344.5 1989723.2 1320137.8 2088410.7 1983315.4 2016929.3 2486895.6 1658648.1 1757826 2214986.7 1621992.9 1774543.4 1812125 862396.3 1220327.5 1734644.8 2280868 955505.2 2047773.1 2821356.6 2437915.7 1003628.9 1231863.3 929791 2600948.7 1540268.8 1038850.7 1098848.4 3230714.1 2263348.4 3223414.2 1245121.1 924429.5 0 1233810.7 1429899.4 3084946.2 2126913.8 2469684.7 1761374 2201966.9 2772726.7 1127217.8 1189539 1264702.4 919628.8 432.3201_156.6 - - - - - 432.3201 156.6 4 432.3411_294.9 3345884.7 3602044.3 3160551.5 2953804.9 2751881.6 4072158.6 2833058.6 3136067.7 3711477.9 3393528.2 2799996.7 3319886.5 3548324.1 3719845 3484716.3 3770734.5 2802153.8 2895735.4 3861454.8 3358610.7 3136254.3 3715121.8 3237414.2 3227213.8 3824708.1 2570637.4 2523058.3 4072742.4 4644327.5 2491979 3454697.6 2323904.7 2344503.1 2342631.6 5215443.7 3335654.2 4268691.9 4472357.5 3956594.2 2915714.6 3854273.3 3615310.7 3791731.9 2451483.9 2681178.5 3788981.4 2836657.2 2805437.7 2756693.2 2994418.2 2923456.3 3939531.4 3301111 3180912.2 4563416.9 3711717.6 4126599.8 4207208 4170382.2 3535493.3 3663696.9 4284988.1 3467316.3 4484413.1 3416266.7 4008139.6 3052534.1 3314891 3154486.1 3364571.4 3672468.4 2961126.9 3236645.5 3533232.3 3310956.4 2692757.1 3061091.4 3393037.9 3206750.6 3512377.4 4008665.7 2757644.6 3794120.1 2442283.6 2183581.6 2386572.6 2558244.7 2317579.7 4341508.5 2917799 3863946.9 3261458.8 2893676.6 3436210.5 2960445.5 2467190.7 3330486.3 2319931.2 2194477.2 2136834.4 2852477.6 2334058 2284273.3 3484916.4 3052521 2836124 3148409.5 2990187 3261998.7 3479290.8 3579114.5 3203739.1 3034429.5 3267616.6 2899502.5 2775498 3106117.8 3152003 3175783.9 3134108.6 3839021.5 3140139.1 2819600.3 2312336.1 2968755 2979823.6 4182970.2 3240918.4 3893473.8 3034297 2927618.4 2845331 2870921.5 3079979.8 3078180.7 6445470.7 4198992 0 3440185.7 3082905.1 3405803.2 3039003.9 3768191.2 3636743.6 3961632.4 2939001.7 3070488 2997453.7 2478000.1 2192375.1 1982720.3 2442057 3995201.1 3707862 6379284.6 3476931.8 3991145.7 3374015.8 3664247.9 3555478.1 3293472 3145166.9 3323730.2 3533450.8 3539901.9 4999495.3 3413104.6 3656845.3 3253586.3 3387343.3 3150824.4 2981260.4 3247393 2731080.5 2906928.6 3406371.1 3168927.3 3463026 3148038.9 2805470.7 3016460.1 3377182.6 3197437.1 3253699.1 3085970.1 3411300.7 3311367.6 3066336.8 2785627.6 2922239 3055848.5 3421159.5 2925100 2845450.2 3278919.3 2931946.9 3485882.5 3446793.9 2256530 3141800.6 2512871.4 2591087.7 3405167.3 3019471 3237594 3439946.9 3697439 3620078.8 3587510.9 4424395.8 4105255.1 3290243.1 3468214.5 3803880.6 3444909.7 3365135.7 2855400.9 3475668.6 3591576.5 3706855.4 3069871.2 2955869.1 2860796.5 2907194.6 3293505.8 2824319.5 3177733.2 3077358.6 3883421.2 3065095.1 3283654.7 3374186.5 3704635.9 2744291.6 0 2655032.7 5048003.8 3214230.8 2856176.2 3077361.8 3963156 3210352.4 3502433 1782669.8 2030566.6 2877684.2 2841289.2 432.3411_294.9 - - - - - 432.3411 294.9 4 432.3562_295.9 0 0 440471.5 0 423409.2 144274.2 108238.8 0 144059.1 0 0 0 0 0 0 0 0 0 383728.7 0 0 0 377961.3 0 202527.8 0 0 0 0 0 0 249751 782876.5 227626.9 0 541204.6 0 0 0 0 527410.8 0 0 0 151694.8 619354.9 0 0 0 0 0 181864.3 102760.7 0 0 0 0 0 135121.8 0 223744 0 0 0 0 0 1159203.4 0 0 0 0 0 147451.5 0 0 0 0 191486 123681.9 0 123584.5 0 155898.3 218106.1 254842.1 1117199.5 273046.2 123261.9 0 0 0 0 0 0 248430.3 0 0 0 0 0 0 89466.6 171092.2 0 0 0 130557.6 0 0 378024.1 0 0 0 0 244119.9 0 534486.8 133985.3 0 386565.2 0 124167.4 407584.2 0 0 0 114810.4 298603.3 166255.2 154571.7 0 399933.9 84039.2 17166.1 0 147680.7 0 0 520528 125527 434273.7 0 0 0 849234.1 0 138370.4 0 0 0 0 0 0 0 556146.1 0 0 0 0 0 974155.7 173928.2 0 0 0 0 0 0 197411.2 0 0 0 0 0 0 0 0 0 0 0 148825.2 0 64332.5 0 141172.9 0 0 0 0 0 88052.7 0 0 91111 0 0 0 0 0 0 0 0 0 377345 743191.5 0 0 0 0 0 0 0 276794.6 0 13176.8 0 265539.5 0 0 391907.4 191575.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.3562_295.9 C15790;C15800;C16252 Cathasterone;3-Dehydro-6-deoxoteasterone;(22R23R)-2223-Dihydroxycampesterol M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 432.3562 295.9 2;2;2 432.7659_29.2 1870451.5 0 1197568.7 0 2853986.5 1154751.8 4968243.9 2516715 2441374.1 1545392.9 2770494.4 2525171.8 2213212 3188086.9 3434652.6 3564277.4 1343211.5 3069189.2 1688873.7 2934240.7 1902589.9 1592091.1 1597754 2950801.9 1537180.6 0 572147.7 3243692.1 3520760.4 2602788.3 1780803.1 2660529.4 2059483.8 3563912.7 1475165.3 2479675.2 2726687.9 2461450.7 1747942.6 4659050.8 1567877 1571827 1926805.2 3006548.9 3251065.9 3338968.3 2651680.6 3417664.2 0 0 1288541.6 0 0 0 2054046 3978037.4 1439272.6 1525924.1 3901935.7 4776652.3 1325942.2 4070777.9 3035859.7 2873319.8 2189693.3 1806754.8 3259127.7 1704228.1 2339961.6 2839273.1 4419077.9 3087215.4 2441415.2 2458029.5 0 0 2547367 1592044.5 2793991.8 1788388 1769911.7 2432056.8 2718191 3206399.2 2145728.9 2642761.6 1739163.8 2330366.2 1464197 4467241.9 2399772.4 1518894.3 1232900.7 1667470.4 1675137.4 2391126.9 1462101.9 0 0 0 0 0 0 2077354.9 1500350.6 1053683.9 1714111.6 1182736.5 2524303.3 2453270.2 2141293.8 4574502.6 2134098.3 2585517.1 1668271.5 1570531.1 4226913 1563110.9 2168047.8 3128565 3695342.4 2051735.8 3194739.3 0 2887482.3 2171988.8 2301889.7 2208963.3 1286270.1 4327966.4 1872041.5 2631910 2242086.8 2051948.3 1648686.3 1595380.1 2147807.1 2517522.4 2313086.4 2266683.9 2487934.4 2462225.3 2115382.3 3231562.8 2405469.1 3083254.2 0 0 0 0 1497678.2 0 1685218.7 1320310.5 2680417.1 2326812.4 1630843.9 1917243.3 1692532 1476173.9 2688778.9 2322492.5 1563341.9 1966621.4 3347819.2 3238884.4 4105177.6 1806159 2611051.8 1810605.6 2507351.1 2295097.5 2393874.1 0 0 2346969.8 2675223.3 3325896.7 3640517.8 3644842.5 2221144.3 1934053.2 4241106.3 2419300.5 1595206.2 2637521 3982473.9 1622578.4 3991507.4 2123289.3 1869779.1 1709765 1593123.7 2074411.6 2788167.5 1772213.3 0 0 0 0 3470733.5 0 2132594.7 2632451.3 1090816.1 2145184 2179492.3 1808308.8 1787914.4 2268903.7 1747296.8 2003442 3701689.1 2189425.7 1711683.9 2885369.4 2492265.7 2339767.9 1960001.4 2185708.8 2862837.8 2138085.2 0 0 3015064 2595272.3 2098515.1 1891763.7 2329562.2 1807708.3 3137618.9 2617977.3 3125852.5 2459594.5 0 3275732.7 3556183.7 2749095.3 3252462 2397574 2764240.8 3294804 2926807.2 7156.7 772363.8 0 3266912.9 432.7659_29.2 - - - - - 432.7659 29.2 4 432.775_24.1 2329414.9 7635676.4 8832374.1 10137445 3928436.1 3640629.8 2965116.3 2676819.7 3856365.6 2694983 3806775.1 3285042.2 3036713.4 2938527.1 3109689.6 3344224.9 3115987.6 3758201.1 3402036.4 3925929.8 2877278.5 3781226.6 2572279.5 3442233.5 3501315 8768891.9 8598449.8 5746914 1252826.3 4059243.8 1983470.7 3281627.8 4015263.9 2100608.5 3042692.9 2894678.1 3175452.2 3649461.4 3226264.4 3087439 2732000.8 2491841.7 3107896.5 2585351.2 3737400.2 4804438.4 3106636 3179271.4 7837629.3 8047838.1 5766359.9 2182630.1 7490267.4 7579062 1537023.4 2765532.3 3584632.7 2854204.3 4555774.3 2720303.2 4967042.6 5722513.3 6105876.2 621622 2424023.8 3596749.9 4794425.2 3566734.7 5177654 7488744.3 3488677.3 6110703.4 4042922.6 4423977.7 6661980.6 8193341.1 2113352.6 3419549.3 3656899.9 3199275.8 2969470.2 2547525.5 4400008.2 1790425.6 2223952 5382517.1 1737342.6 2170436.6 4869961.4 5024791.4 3680715.1 1581894.5 6694253.9 1739736.3 805068.9 2510764.7 3183813.8 8263626.7 7581838.4 4548628.5 8456988.7 8358162.3 7945624.8 3228284.8 3006158.9 2885453.5 3104768 4754957.1 3303639.7 3081942.4 3444950.6 3381381.2 5617727.4 3878056.2 4053032.7 3167206.5 3873447.7 3679209.1 3923725.4 3837537.4 2722294.2 3424241.1 2187533 9464632.5 3473292 3679357.3 3683634.8 2589095.5 3133085.5 3242928.1 3152873.4 2743093.6 1815886.3 3027835.7 4323067.5 2506899.1 2439740.8 0 2394232.8 3613179.7 3338348.8 2338103.4 1791666.9 2951145.4 2515258 3018716.5 6751427.3 11115513.7 6161726.6 6749817.5 8824292.5 7202404.7 3003216.7 2956348.3 3569375.7 2163383.7 2734728.5 2357514.6 3127095.7 4004034.8 2983020.9 2602263.4 2277034.4 3042927 4243802.5 3520658.6 3729845.3 3040809.1 2788592.8 3377343.4 2227600.5 2441551 3515614.6 9343870.8 8082297.6 2749464.1 3629376.8 2176068.6 3089907.3 3021274.1 4487855.2 5006628.1 3146719.8 3659660.3 3684092.1 3256668 3122006.2 3626622.4 4683450.6 3899983.6 2388761.3 3605827.6 3577321.5 3194071.2 2369951.2 3786115.4 10136549.4 10125442.4 4906767 5507952 8552813.8 7315487.1 2103115.3 1970113.1 2076996 3955745.6 2697168.5 3545995.4 4060216.1 3695343.6 3414958.9 3114472.4 7561192.7 2594542.2 3882417 2547079.7 4753771.1 2954374.7 3987511.3 2532462.6 3525037.9 5171136.8 8276297.5 9706451.7 2973863.1 4452063.8 3352991 4310797.4 2705694.4 3358627.3 2696948.4 5842712.2 2512950.4 2101865.8 0 1768929.7 2537214 3772412.5 3150407.5 3050584.6 1907006.9 2366247.1 1809191.8 7669586.5 7944399.8 6886743 3046881.1 432.775_24.1 - - - - - 432.775 24.1 4 432.7994_59.7 0 0 0 0 0 0 0 546577.8 0 0 0 0 1570033.9 398546.9 417362.6 697933.1 0 263031.9 2715403 2386947.6 445485.5 287363.1 2768355.7 293838.4 474911.9 0 0 280007.1 0 669913.9 274562 415161.6 228992.8 1295748.2 296738.1 3707689.3 348994.4 398413.2 1618404 500858.4 566117.9 1185086.6 2339778 433283.5 495591.6 488105.7 289537.6 425977.8 0 0 0 0 0 0 0 105577 0 127781.6 228906.2 457742.4 0 0 131704.3 0 296345 413054 1148728.5 3171243.6 1353836.2 0 333518.3 0 1570275.9 0 0 0 2650056.1 0 1419970.4 0 0 314175.5 396500.8 1375086.2 1091173.1 1620523.3 0 242978.8 1965947.8 0 2188718.5 430804.4 0 197506.6 0 27787.1 0 0 0 0 0 0 0 0 283582.3 238066.4 952939.6 0 589946.7 0 0 203705.3 138192.6 383577 2320909.3 208418.8 2309302.6 0 0 3200514.6 1093261.4 315541.6 1768038.6 0 267202.2 371973.5 516915.7 1135244.5 343147 0 1115442.6 0 1800558.7 432138 0 1763857.1 229402.5 988212.1 0 224578.1 180180 210129.9 0 263012.3 3333130 888562 0 0 0 0 0 0 0 1409564.5 0 1922934.8 1064593.4 958281.9 0 2111263.3 0 13299.9 1246181.5 2759730.5 234921 0 0 2256844.1 1270898.4 208026.1 7942.6 0 1906826.9 0 0 0 950319.1 0 881370.9 2398091.8 55773.1 2281027.1 293276.9 0 0 0 191032 239107 0 148301.4 0 104055.5 96830.6 0 85273.6 246077.5 0 0 0 0 0 0 0 68838 2070919.6 0 196019.2 1837379.3 1364429 0 0 0 0 0 3254015.1 0 0 1282541.5 0 0 0 0 0 0 0 0 0 1038058.9 0 0 34479.5 0 64089.8 0 156252.4 179940.9 0 0 85527.3 0 0 0 1176744.6 0 0 0 1050086.7 432.7994_59.7 - - - - - 432.7994 59.7 4 432.8578_20.4 0 799067 0 0 119041.9 0 0 0 0 0 0 0 100424.1 109599.3 0 0 0 0 0 0 0 0 0 84038.6 122575.1 0 549723.8 84447.3 99234.9 111393.5 68872 0 81090.9 0 140275.7 129396.5 0 0 0 0 106198.7 137969.4 144127.1 119661.3 121360.2 0 66364.3 0 870652.5 1044853.8 618574.8 0 436493.4 438191.3 0 14662.1 0 0 0 162412 0 37978.1 0 0 4822.7 0 0 99828.7 0 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56592977.8 61432355.6 63339638.7 48413800.5 51364725.6 54734728.8 61125861.6 59462740.9 53524934 60191370.5 59666546.1 26115779.2 27619400.8 40845258.1 61472345.3 54349723 62007967.6 51010348.2 58897272 61320617 30008490 60909972.5 56179850.2 63244205.6 55131347.7 61584270.4 71606960.8 64570334.3 58285335.5 60196795.4 53214887.4 59003887.7 62020442.9 59409492.4 28010781.8 27233972.3 8346111.9 9928242.2 24082880.7 20116263.9 58588000.9 57114198.5 66698679.5 62751893.9 64388432.7 54033472.9 55516477.5 44736180 59869507.8 54467571.5 58411223.2 54628136 58964483.9 59794468.8 61059283.2 54688064.2 48915200.8 52480010.1 59272002.2 55325981.1 20598624 23656937.1 65772579.7 60868686.5 58302340.1 59955247.1 58801196.9 59460174.2 55485458.1 61290588.2 64739905.4 58050765.6 59468488.9 63437457 54553909.6 53983060.5 44767953.6 58209517.1 44336798.8 49071505.9 60577832.3 59104497.4 55128232.6 29193763.9 27132849.5 9564771.4 19090466.7 29687424.4 29782071.5 51241661.6 61935373.4 62688052.5 58059056.3 39186091.1 60091399.5 54890976.7 59650163.7 57779492 58709751.6 56942832.8 47539945 65698549.6 62961534.8 67648595 64354575.2 49754335 61598476.4 59080678.4 59468336.1 33245613.3 61278377.1 52240719.2 28671677.5 64948278.8 56477929.9 55084869.3 61808017.4 49818230.4 55860715.1 55695454.2 61375372.4 58554208.1 65820738.5 18546958.2 63933873 51267699 60377240.4 53093906.2 59094360.3 66305813.2 55158191.6 54592527.8 26542251.4 29363179.5 17343246.3 13054900.9 24755929.3 31589070.4 51682751.6 65994343.9 28548938.9 47850047 50234260.2 59438430.5 50150567.1 49170203.6 56561719.4 59119447.9 59429545.3 59307511 53499154.1 31963635.6 65171049.6 64420162.4 62080562.1 64926179.9 61859300.7 59893609.4 66534762.8 27032979.4 24756092.1 57320952.6 59700889.3 57042926.4 57422807 59219114.6 58990065.3 61184494.6 61192791.5 60314800.6 53418344.6 61500494.4 58537160.6 51144964.3 61212375.2 62023835.7 62004440.6 62527837.9 58454645.5 58834872.5 59719733.1 63995662.5 24928893.9 16240074.1 13748014 16136404.6 32299127 33617935.4 61994460.5 51320277.6 51762778.4 57704118.2 55870606.5 59919253.6 52727928.2 42028128.5 53542288.3 62467311.1 58265861.5 59493226.5 62745429 61609737.6 42189525 55206014.7 66770891.2 68167935.7 43970215.7 59950308.8 28685245.2 28584263.9 52391086.4 62531966.7 59817245.5 53303361.7 68257536.9 50676241.3 46546258 49958318.2 72829901.8 71290087.8 14051288.4 67511106.8 68968161.8 54685157.2 46557356.9 57242842.8 62906447.7 66406576.1 65255682.7 23424475.2 28465242.5 18655465.8 56253124.3 432.8663_24.8 - - - - - 432.8663 24.8 4 432.8678_196.7 657504.2 293923.4 350815.7 301913.9 504322.9 562276.6 419719.7 341799.8 375035.4 291281 312199.6 380042.7 616942.8 386674.8 337554.4 641260.2 570667 219683.6 287310.5 217239 398821.1 321028.1 284161.3 416877.5 256840.7 234751 338800.3 448284.2 333144.3 244557.5 507432.5 399286.7 269255.7 295074.4 498297.4 570643.4 488511.3 269904.3 506479.3 333001 488928.1 501385.2 381586.1 383236.4 333279.7 322429.4 583698.5 508001 353167.4 271921.7 346675.5 341260 407323.2 325526.7 943084.7 495237.5 522518.7 380337.8 512579.9 350383.8 753966.6 290543.4 369951.3 331504.9 408667.2 374084.9 314566.9 526046.6 423959.2 401891.1 322306.7 303590.7 407092.6 396927 307708.9 292047.2 323040.4 501931.1 438430.1 332527.4 276279.6 430848.8 552921.6 364281.4 418364.1 354531.4 329467.8 309011.9 386164.6 329431.6 400819.2 371993 595217.4 505124.3 328795.6 323207.4 327880.9 296752 302032.5 283793 307207 300587.6 266755 533297.1 325406.6 360807.2 632156.8 563093.1 249370.1 326402.3 0 0 0 0 304555.8 369872.9 0 0 0 0 0 0 0 292244.8 489450.2 334821.4 579391.8 538349.2 714684.1 517957.9 389148 340293 266657.5 434230.9 312540.5 519193.4 513720.8 287293.8 257308.6 298421.2 362849.4 287725.6 375354.1 520144.1 278014.2 364347.7 340820.8 307588.4 363009.4 302311.8 299255.4 324159.7 448222.2 291120.2 293443.4 254692.8 522311.8 0 663376.2 432036.6 260542.8 0 0 363308 320457 340101.2 0 350289.4 369959.7 327036.8 547677.7 566974.4 532869.7 282891.6 269000.1 271191.2 362429.2 715109 279737.2 433866.2 417003.7 370293.7 299521.6 405320.4 475692.7 537621.5 477535.3 281548.7 437665.9 258679.3 465772.7 489027.8 348073.2 333304.3 416962 573991.7 329109.9 318512.4 302527.3 363127.3 403536.1 289029.2 439226.6 531155.7 491493.3 401202.3 443951.7 382667.6 446459.5 322352.4 295843.4 362568.1 448518.7 756945.3 673377 450022.2 361885.2 346257.3 300075.9 0 434929.5 414773.1 266252.4 280510.2 0 0 369696.8 0 0 0 371584.4 0 0 0 346684.8 337237.8 0 0 358811.9 0 0 0 0 227427.4 224623.3 294399.6 0 432.8678_196.7 - - - - - 432.8678 196.7 4 432.9493_28.7 0 1116170.8 2182507.5 1928692 1909798.9 0 0 2204911 1840380.2 6526203 1789055.5 0 1333490.8 0 2966228.5 992902.2 0 5693053.5 3602771.1 5500180.8 2692935.1 0 0 2525270.4 822460.2 3143781.8 1363109.2 2192743.8 5297034.8 552828.8 4919952.2 0 4575993.2 3264110.1 0 0 7576143.6 0 709398.1 2036681.4 0 0 2447289.2 6240065.7 7107467.2 0 0 0 4602022.7 713603.6 3281282.2 4110103.8 3093927.2 2471419.2 0 0 5584072.9 2246797 0 0 0 2872647.8 0 10525406.3 0 1685108.9 0 0 3078744.2 2449526.1 1993693.5 1010847.7 0 4474531.7 2261923 2945838 2019726.1 699397.4 3335648.3 1303960 0 646562 2501354 2605962.8 0 0 755208.9 0 0 0 0 0 0 1615339.4 6344253.7 0 2914583.5 3693326.6 4236001.6 2340629.7 5276342.2 2534179.9 2669859.3 0 2008867.5 2874428.1 1015567.5 0 510890.2 0 0 0 6867585.5 0 4357442.5 1647824.5 2870698.4 0 0 0 0 0 0 3128013.5 2254969.7 4636168.3 4064191.2 0 1498069.1 0 0 2330165.5 3005270.4 342408.6 0 0 2163572.1 0 0 6534585.9 3129216.9 1393558.6 0 0 0 6294963 0 0 0 0 0 0 0 0 869841.5 0 0 0 0 0 0 0 0 2534644.7 2184608.1 2364154.2 0 0 0 0 0 5828462.1 0 1319626.9 0 7112827.8 6650099.1 0 2624190 0 0 917325.6 0 1649114.2 0 0 2872248.4 5014913.1 2202438.1 1242190.2 0 4683556.5 0 0 1442827 0 0 0 0 0 0 0 4054977.5 5607662 542561.2 0 0 0 5277668 1721705.7 0 0 0 0 0 0 2128858 0 0 0 2200494.1 0 0 0 0 0 2369672.2 0 0 0 3604816.1 0 0 0 0 0 0 0 1340436.9 0 0 0 0 0 0 0 0 432.9493_28.7 - - - - - 432.9493 28.7 4 433.0146_36 0 15793425.2 18501326.2 19528980.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19251066.4 21481894.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16428167.4 16827443.8 19363200.6 21561448.5 16842702.8 22748674.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19483250.7 21464672.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15866282.5 18402977.9 19097665.7 16901580 18535182.1 17412267.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17140604.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28280229.7 30578533.5 27145715.8 19521373.1 20406871.4 6620548.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23342744.2 11635179.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24648270.6 22399796.9 20196848.1 21646009.7 21982022.8 21802507.1 6274941.3 0 0 6611323.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21436733.6 22404422.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20441969.7 19906050.1 21310939.7 0 433.0146_36 C01261;C18443 P1P4-Bis(5-guanosyl) tetraphosphate;GppppG;Bis(5-guanosyl) tetraphosphate;Imazosulfuron M-2H;M+Na-2H Multiple InChIKey=OLGWXCQXRSSQPO-MHARETSRSA-N;NA 433.0146 36 4;4 433.0238_38.1 0 8780714 15972993.3 16157098.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15807713.4 17326113.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7648383.6 9244869 14892362.1 18117569.6 10419941.6 21157251.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19235926.8 21391457.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11745477.3 13310586.6 15079193.5 16713527.1 16797265.3 15113441.5 2772254.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14264841.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20842903.7 21667730.8 16382832.1 13320251.3 15494341.1 5162219.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16420201.7 7184519.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14199158.8 14889436.8 17337590.3 12573470.8 16800034.6 17381851.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17761206.8 20513106.3 2596775.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11203506.2 11548603 11131472.4 0 433.0238_38.1 C19370 CI Acid Orange 3;CI Acid Orange 3;2-Anilino-5-(24-dinitroanilino)-benzenesulfonic acid M-H2O-H Unique NA 433.0238 38.1 4 433.102_213.4 560546.8 0 0 352786.2 287793.5 279832.5 425563.4 440509.3 278185.6 580022.6 772445 159244.1 128524.3 646991.8 180901.5 218508.8 868841.9 413657 688990.5 465760.8 261857.9 318211.6 277559.3 183112.7 354074 0 0 369191.3 272620.7 289607.3 375568.2 395952.7 170805.3 332546.1 395444.7 759555.8 506488 580753.5 520549.9 233534.7 421970.6 462157.2 430644.2 551143.5 328927.6 181232.7 452612.2 545195.2 0 0 337586.6 0 0 0 375874.8 228979.1 399763.3 192869.2 180029.3 244565.9 1026791.3 136080.3 658624.1 624823.5 1188506.1 381429.4 265066.7 289292.8 427775 258271.6 256416.6 0 157524.1 287423.7 0 0 377433 424919.4 336185.3 424031.8 413187.9 443394.1 466266.1 425257.3 373328 428969.8 508997.4 432130.9 736021.4 499598.2 504123.3 385189.7 410428.5 554651.8 445523 325492.7 403496.4 0 0 310903.8 336081.1 0 203221.4 297691.5 711902.5 391081.4 366054.8 220619.3 303422.2 297656.7 396487 602156.4 368121.5 109982.5 385737.7 446003 525504.7 285132.4 141277.3 409375.8 247163.5 662767.2 549022.9 0 444870.6 238568.7 246250.4 355069.4 278527.5 242044.1 271014.1 497789.6 602661.7 163919.3 439744.8 806971.6 589863.1 395244 762514.8 325232 571549.1 658910.7 322295.4 902417.1 420508.8 698420.5 0 0 0 0 0 96792.3 371551.8 321189.7 674188 0 241968.2 217172.7 419707.5 819033.5 287320 337081.7 226600.3 160064.6 206641.6 177908.2 468112.1 156595.5 755625.4 334076.3 580354.4 304785.4 357173.2 184790.8 0 475246.5 517031.3 478676.8 233102.2 470943.9 384462.5 452632 291512.7 363082.3 337848.5 604912.1 330217.8 591490.7 391694.2 878592.1 648836.7 102647.7 436882.9 610752.6 493337.8 502944.3 0 0 480617.5 0 0 0 338224 398065.6 216217.4 245791.5 346385.3 453348.1 326051 374404.2 356835.2 327892.1 320505.7 271960.1 0 353970.2 286068.2 325354 366857 238114.5 300416.9 412896 0 0 422070.9 793602.1 495489.5 0 320952.6 394938.1 370150.3 371991.4 381515 390194.2 280487.5 391870.8 356756.1 1429460.3 421551.3 478842.6 350987.4 457744.9 343806.6 0 0 0 491870.3 433.102_213.4 C11601 LDS-751 M-H Unique NA 433.102 213.4 3 433.1544_154.4 0 0 0 322313 35201.5 0 63671 0 0 0 0 44841.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5644.6 0 30533 0 0 297924 624491.8 0 0 0 0 191778.3 0 0 691544.2 0 162526.5 176688.8 560600.5 76984.8 0 0 0 0 310404.8 0 0 0 278480.3 177996.2 181442.7 0 778256 0 0 375028.8 0 0 23257.5 394101.6 211662.4 56390.9 0 0 0 0 0 0 0 0 0 0 0 0 7172.3 0 0 0 212889.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.1544_154.4 C09401;C09469;C11191 Eleganin;Graminiliatrin;cis-(Z)-Flupenthixol M-H;M-H;M-H Multiple NA;NA;NA 433.1544 154.4 3;3;3 433.1907_182.3 27336.7 184352.1 225043.7 54602.4 156367.3 117697.2 137466.4 109895 142416.4 105487.2 0 90696 84193.8 165415.7 213829 84077.6 300057.7 160943.1 106210.8 192564.9 114575.4 0 207354.7 131049.6 212695.6 192458.8 225609.6 112688.1 143407.8 161266.4 189855.1 277244.1 95591.9 100083 438216.4 172260.8 144370.4 85240.7 100817.1 381495.3 55064.4 45016.5 0 81790.3 77119.5 174771.6 0 66968.8 0 122616.7 298097.7 406076 124372 134010.4 127709.1 252546.9 130481.4 122406.3 180207.3 147656.2 164541.7 357463.4 96626.9 52905.1 0 114749.6 127709.7 143834.6 157942.8 212597.1 133873.3 81949.8 0 108273.1 0 121275.8 159900.6 0 165856.8 59955.6 0 35592.3 212816.5 151042 54392.8 94862.4 183353.3 119589.4 133055.8 53901.6 93319.2 0 42703.8 183991.6 0 166031.1 290396.8 0 0 322296.5 173292.5 230306.7 245082.2 154558.1 0 0 214616 0 0 164126.2 101290.8 145107 169033.3 226659.2 120754.7 118070.3 68968.6 113478.7 106251.8 58239.1 93935.3 58584.7 0 0 38305.4 0 310899.5 143243.6 33675.2 0 67684.2 0 82743.2 200785.5 0 233353.9 230963.1 0 220957.3 0 75864.8 0 104645.1 176021.6 19290.2 0 214011.8 70696.6 286414.8 0 0 0 185926.4 76257.4 230672.4 181992.7 68087.3 313832.4 93277.6 131032.7 121281.7 185393.5 180394.6 232731.6 118609.3 396487.9 159400.2 94576.9 159418.6 136860.8 142389.7 65009.8 130435.4 0 0 178570.5 141551.5 42824.3 48124.6 355340.7 123360.6 65226.8 146500.9 195412.3 102136.1 0 201794.3 128062 155695.8 58070.4 103577.2 165656.2 85036.9 71491 173182.9 58709.9 0 0 0 345776.8 0 0 0 0 183522.7 0 0 0 0 0 189949.2 76644.4 0 165293.2 0 0 0 56526 108438.3 118942 0 97525 0 0 0 90563.9 106131.1 0 112331.7 116961.8 135243.9 0 0 147096.4 0 0 76408.2 193463.2 0 0 102016.4 364928.3 98443.6 0 0 0 0 433.1907_182.3 C02673;C09226;C17439 Desacetoxyvindoline;16-Methoxy-23-dihydro-3-hydroxy-N-methyltabersonine;Deacetoxyvindoline;Mitragynine;Dihydrogeranylgeranyl diphosphate M+Cl;M+Cl;M-H2O-H Multiple NA;InChIKey=LELBFTMXCIIKKX-BVJUKVBNNA-N;NA 433.1907 182.3 4;4;4 433.1978_91.7 99275.3 209544.1 353794.5 255146.4 55460.3 0 76172.1 0 0 95397.7 0 51438.2 0 0 271446.3 0 33854.2 56427.5 127093.2 0 0 0 79358.5 0 0 163855 295407.4 48457.7 89595.5 407162.4 44808.3 107179.5 0 0 230944.6 0 65610.6 0 31120.5 21169.4 0 50422.7 119851.8 0 56072.6 43589.2 0 34158.2 0 265355.3 186370.1 322449.3 243813.8 272178.4 0 203826.1 11522.3 0 0 0 0 0 97618.3 18853.5 0 0 0 0 0 0 41350.9 0 0 0 243029 153277.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222306.2 202522.4 142325.4 291608.3 0 0 0 0 0 0 0 64919.7 91364.7 0 0 0 0 0 38500.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26154.6 0 0 21590.2 0 0 0 0 0 0 0 0 0 173769.3 121283 184930.4 0 0 10566.5 0 0 0 0 0 0 0 0 119780.3 363297.5 0 0 157538 142092.5 0 0 0 0 0 84745.1 0 0 0 0 0 0 0 0 0 0 0 125508 0 0 0 0 0 0 0 0 32443.6 0 0 0 0 0 0 0 0 0 0 0 53421.3 0 0 0 0 0 0 0 0 0 0 0 69215.6 0 0 57223.2 0 0 0 0 0 359990.2 0 36611.8 0 253115.8 0 0 0 0 0 0 0 0 0 0 0 72983.2 0 0 0 0 0 433.1978_91.7 - - - - - 433.1978 91.7 4 433.2184_179.8 284180 0 300371.4 0 362419.4 326615.8 331264.5 398910.1 387370.7 357768.1 1040141.6 445137.6 397941 541961.5 430398.9 437891.1 442904.1 620383.6 384987 531728.9 650510 688740.1 543051.4 733471.2 608906.3 330349.3 0 718065.2 742016.3 1340407.9 796717.8 636231.6 711468.1 537873.2 1082179.1 682711.2 786015.3 324630.2 361974.3 434408.3 744321.9 438028.4 448726.9 450886.3 507563 531634.9 430337.4 368664 406608.6 397461.4 0 127711.7 213100.3 461125.4 441452 284531.8 355581.8 349344.4 333279.4 442932.6 580960.1 490002.1 593749.4 467224.2 793044.8 881299.1 454325 514083.5 532046.3 460001.4 856619.5 576430.7 567156 620530.1 681233.7 421040.4 900473.5 547959.8 733257.5 720622.8 472688.2 753644.2 869661.3 138174.7 701985.8 343504.4 371630.2 457248.5 526109.9 400595.6 727585 459258.2 490119.7 599636 767893.6 789830.5 580426.5 440135.6 591465.5 588069.8 290608.8 310245.6 324816.6 691390.5 587077 272592.1 719816.4 423380.9 637989.6 501831.3 573858.7 837689 941656.3 677344.1 492767.6 200539.7 281854.9 187774.4 396646.2 629340.7 297558.4 591712.3 414135.8 314862.3 775706.8 388526.7 402746 1021802 505117.2 640077.6 384985.5 329794.1 841086.8 497545.2 696515.5 760929.4 636557.3 0 421362.6 689658.9 1082219 786483.6 481237.9 578185.8 645804.6 826735.2 503461.9 398098.8 636457.1 321371.4 221353 225741.2 296639.2 564291.8 563946.9 339460.3 274516.3 373366.4 361913.3 359453.9 392352.2 437053.4 213309.8 590296.8 868908.4 675671.7 491222.5 493079.5 296416.5 705771.3 666282.2 386229.7 607729 345430.5 358080.8 551582.9 697173.3 622660.8 653636.7 753735.8 450753.5 508799.4 636476.8 837318.4 499628.1 421694.7 1094448.8 576224.7 1281618 607553.2 577913 975924 767498.9 611565.6 609635.6 651100.2 499958.7 466566.6 590293.7 369623.3 222963.1 190038.5 227368.7 578981.1 703613 444897.8 555388.8 934858.6 322435.8 190492.8 566111.8 286502.6 486141 712517.9 576589.9 483015.1 662514 682455 505806.6 321423.6 751981.2 623749.3 246924.1 293776.1 780726.8 533478.6 559908.3 529477.4 824949 517947 981420.4 670373 546665.7 866174.7 0 753697.1 410703.3 975066.2 882258.7 871236.8 324921.1 598142 590881.6 364051.8 390632 316445.9 485754.5 433.2184_179.8 C11189;C19992 Hoechst 33342;Hoe 33342;Rhodojaponin I;Grayanotoxane-56101416-pentol 23-epoxy- 614-diacetate (2beta3beta6beta14R)- M-H2O-H;M-H2O-H Multiple NA;NA 433.2184 179.8 4;4 433.2282_179.5 0 0 0 0 31247.5 30229.2 0 0 254149.6 0 0 0 0 0 0 0 19655 27773.2 0 0 0 244402 27098.7 0 0 0 0 34405 44547.6 0 0 27213.8 0 0 397635.6 0 0 0 51841.9 84763 0 74607.1 0 161759 139645.9 255612.2 148495.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97752.8 0 76753 334232.7 0 0 0 0 0 0 0 204336 0 0 0 0 0 0 0 0 0 0 48851.5 210999.6 0 0 144449.1 156476.7 0 0 0 0 0 0 249084.2 0 0 0 0 0 0 0 62525.2 0 274491.6 0 0 0 0 59723.2 73474.8 61716 67818.3 0 238862.3 0 0 63704.8 0 43174.5 0 0 0 0 479171.9 92718.5 0 0 0 0 0 85372.3 50962.1 0 0 0 0 52211.9 0 0 0 0 50298.9 0 0 0 0 0 0 0 0 305433.3 0 0 0 0 0 0 70376 59442.2 66583.3 0 0 0 92598.6 0 0 0 0 56664.3 56994.6 96861.8 0 0 0 0 0 38444.2 168390.5 0 92781 0 0 0 0 270360 116589 270032.2 54661.7 0 0 85416.8 0 33480.8 93238.6 0 0 0 0 241876.3 0 0 0 33617.7 0 0 0 160380.8 0 0 0 236828.6 46989.9 0 0 49072.7 34025.8 38541.2 60755.4 0 0 0 0 0 0 0 0 56790.6 65506.8 85036.5 0 0 54833.5 0 0 41512.4 0 0 0 48541.2 59625.2 0 355410.9 0 396699.4 0 433.2282_179.5 C07872 Diphenoxylate M-H2O-H Unique InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N 433.2282 179.5 4 433.2361_174.5 27703746.7 48934280 36815833 36411848 4541974.4 6550760.1 6320320.2 6311438.1 8031880.9 8764848.8 5403563.2 8069448.7 4886020.2 6505339.2 5107398.8 4465070.2 3345323.8 5660675.8 11174167.9 11729761.7 10360121 6932687.1 5656465 3537227.6 6218259.5 36243166.9 38755417.3 8578267.4 8790191.9 4899088.2 4301834.7 7075139.9 8101952.3 10042802.4 8831843 6491741.6 4126566.9 6121850.1 4544375.3 7102439.5 5878198.7 7617339.2 5771947.4 8160533.1 5456127.2 6563434.2 5751105.3 4900774.9 33283812.4 34542833.7 55724750.6 49921208.1 38196917.2 37674219.1 8481543.4 26076658.7 2630872.2 2304732.7 8315447.1 6843347.4 11299813 8456436.5 31301400.8 5338393.9 10948358 5614951.5 7449853.2 2001990.3 10868085.9 3133273.5 7392809.4 8199873.2 7900379.9 3764558.3 34162822.1 36707132.4 5857885 7244505.1 10002816.3 8772051.1 11827372.3 8013680.8 3453168.2 1416528.7 2220216.4 3768504.9 3985809.5 2758118.7 9233497 1052098.7 9578742.8 15767724.7 7870382.1 2621016.8 2788542.6 8656435.1 7621831.8 31396569.5 30828334.8 49660558.5 47411212.9 33060679.9 32566988.6 2890836.7 12971099.9 10927492.8 5460827.5 10565866.1 7099236.8 8346120.5 4348158.6 5878210 5165659.2 3369999.4 8877110.9 6234819.7 5867605.3 6537517.8 8190854.9 7220025.3 4133284.9 5812429.7 8544165.7 34099436.6 5995592.9 27766243.7 4113283.3 5217299 5309612.1 4175124.3 12346521.5 11405570.6 4335728.1 7582263.6 13166082.6 11092779.5 4178816.6 2455644.5 4030229.1 5568175.1 6419688.5 8580419.4 3846801.9 2622200.9 8665433.5 26733711.8 44200757.6 44846753.4 53372269.6 50621161.4 46049750.2 28521548.8 5361596 5328748.2 8796455.4 5655344.6 5074787.9 4973632.6 5034301.6 6578255.4 5644309.4 7098634.8 5063584.7 6173646.1 6382982.5 8832239.2 8534300.1 8152411 8210979.8 4800364 5817069.3 7054483.5 5859268.7 40239830 29196515.2 5831763.2 6646843.9 6584319.3 7699298 6300847.5 9703343.5 6182738.4 7228054.7 5610885.9 12040757.7 6208414.1 8002987.2 7635635.3 7081952 6419772.7 6577231.6 5344635.9 6640400.9 12103524 8607812.5 5808145 48709255 33064365.4 48084732.9 46283425.7 34474612 34156102.2 5224508.7 4616926.6 5008881.8 4479403.2 5347920.4 4189745.2 5973656.6 3010379.3 9409510.8 10057020 6537521.1 3478266.6 10321198.1 5103403.6 6978489.7 3939575.6 5683737.6 5358366.2 7148054.5 4335352.1 33338262.7 34893295.1 4286740.6 8718708.7 7849704.7 8256769.6 3533297.4 28382308.7 4552769.1 30413213.5 4383963.6 2957761.8 4076656.6 6561621.7 3856403.6 8909590 3905183.7 4049319.1 5026922.2 5778508 5449205.4 32154583.3 32591773.1 50288001 28546572.1 433.2361_174.5 C03630 Oleoylglycerone phosphate M-H Unique NA 433.2361 174.5 2 433.2602_95.3 628745.8 515250.1 498868.4 499611.3 761829.5 1064607.9 621270.3 1007061.8 636705.1 368852.3 433426.8 533616.8 780641.4 466280.5 854594.3 1169947.4 647700.4 920657.9 549751.4 422579.9 457058 518098.6 517498.7 1273474.4 461512.4 532303.2 534754.7 468750.5 582275 559719.9 676725.8 1109508 729492 412587.3 607906.8 691452.8 845820.6 424742.3 683640.4 1011893.7 482920.1 585186.2 908785.3 348763.7 338889.6 1118229.5 1242432.5 712417.9 452594.9 530415 0 322664.8 559890 438829.7 1406799.9 1054997.4 482135.3 520106.1 697830.4 910643.4 966519.2 964397.6 1000165 1328837.7 961454.5 487765.8 714937.7 298589.3 718942.7 629541.9 861792.5 791662.3 646345.1 428977.2 441025.5 461094.5 619747.7 618052.1 496977.5 575621.4 544701.2 515784.9 780252.8 847176 650637.9 633368.9 603264.5 619119 822718 341877.5 644468.1 499742.5 562399 377133.6 872944 478925.2 780040 377802.1 452615.6 621179.3 603323.1 522613 496363.2 752335.2 609398.6 451843.6 1059970.7 663378 612343.6 581355.2 800938.3 1071064 917521.7 778192.7 742531.7 241458.8 878085.4 754435 596359.1 454872 1272815.4 789324.8 869074.1 358806 564909.1 451394.1 973604.1 779235.9 477321.4 559702.8 605977.7 622748.3 878579.2 1283954.6 683718.6 514584.8 713677.1 0 470367 527181.9 620721.1 275481.9 1000140.4 657244.1 667495.8 287593 610165.7 640718.8 588482.3 375110 414350.3 299317.9 969176.8 308651 1120329.2 431126.1 625947.9 546143.4 578980 444985.1 692016.4 935646.3 572758.4 811674.9 453950.5 1068811.2 611876.4 658700.9 400530 629946.2 606340.3 970969.2 683345.4 713703.7 308514.4 852510.5 425418.1 499511 606027.7 614620.3 349265.2 583143 676951.2 946739.7 797803.8 701054.1 1031764 1112807.3 385502.6 453484.9 668676 630251.6 1106303.7 963711.5 824725.4 720007.5 786499.1 238570.9 0 571969.6 434017.2 512771.3 783524.6 1041530.6 740996.8 999046.9 674419.4 1396582 782862.8 1056663.4 414282.7 416923.3 861044.5 455884 706742.4 508829.4 763811.3 503830.6 335916.3 775687.5 981460.2 730862.8 414081.9 502079.4 893430.8 834633.7 586781.2 480086.1 351074.4 569654.9 454629.5 532494.5 290246.8 310115 0 490259.1 740364.1 851094.2 880294 1137925.8 754992.7 541526.6 684225 399548.2 443123.1 483124.7 649711.5 433.2602_95.3 - - - - - 433.2602 95.3 4 433.2606_195.3 372089.1 499970.3 419905.8 434625.3 405640.3 329556.2 874639.9 463151.6 737836.6 1209845.6 891235.3 1139422.6 342652.5 151635.2 960861.5 890828.3 2010081.4 413920.6 637854.8 323644.3 224212.5 1223156.8 1007094.4 1220666.6 625761.5 462112.8 298113.5 1132887.3 664498.7 1342111.2 673256.5 981309 1156694.7 171457 467392.9 205585.3 608532.2 1029349.2 1155673.3 638116 221458.5 889814.8 477003.6 230619.1 1147602.6 885259.3 963819.8 702492.5 625030.6 670290.2 0 926952.3 407988.7 216871.5 931920.1 567933.8 1071666.7 598110 916269.6 878466.1 728182.2 1262391.4 553374.5 790944.7 871976.3 272899.7 199849.5 590776.4 836539.3 2289969.2 1142770.8 775676.3 711096.8 526532.1 458362 273063.9 741158.6 764737 595331.9 595701.9 802016.7 345272.3 418101.1 694017.5 738682.5 142602.9 522073.2 673969.3 653489.6 1219555.2 1408098.8 1097461.4 1344134.1 944105.4 804153.3 557537.8 227267.7 203135.4 198139.5 429249.5 209794 490022.9 494605.1 463177.6 927332.2 194975.8 825115.9 173266.5 849481.8 298386.6 2268181.6 777325.9 683779.8 900076.8 649756.3 607338.2 595392 1120464.8 308840.2 374407.5 609492 616275.9 807714.5 481422.9 555891.6 731396.6 1088106 1020679.1 917216.1 397497.7 836296.6 1182464.7 583135.5 745048.6 999776.2 859874.7 436634.3 1467674.8 318232.6 1116844.6 988357.8 521272.6 372355.3 983163.8 491924.4 384476 375365.2 243703.4 547255.6 0 259144.8 106322.8 972336.9 521620.4 1812942.6 1035136.7 751867.7 945107.2 1019345.5 150129.7 487264.5 291919.7 824544.1 316270.9 498203.3 951020.2 560700 358987.5 1354028.6 682417.9 982765.5 462659.2 1266736.1 570220 319780.8 1726972.4 823923.8 516717.7 463832.3 781077.3 1253732.4 332025.7 665212.5 599014.2 633766.4 984897.3 693303.5 938143.3 962888.5 645302.7 575135.5 1080102.3 1095160 203296.8 216398.3 929433.2 183104.6 653558.3 0 431311 501010.7 516188.3 418912.2 187451.7 212367.5 1095587 1428305.9 980041.4 426072.1 843354.6 894718.5 479142 313916.5 496433.2 1438072 952159.2 143250 1036015.2 809080.6 484604.7 447473.4 483178.5 745827.7 627946.5 1075923.4 191185.1 1776095.1 780997.9 549684.5 419868.7 829230.7 682290.6 855768.7 450175.6 1470083.7 528236 628921.1 1484546.5 870244.1 1242872.1 455640.5 484821.2 463922.4 500858.2 1162478.5 512404.9 603030.4 433.2606_195.3 - - - - - 433.2606 195.3 4 433.2804_55.7 894677.7 309548.8 481857.1 409172.1 158903.6 707487.1 232886.9 272309.8 250769.2 129953.6 153702.9 255468.3 223882.8 103528.7 224706.5 74748.1 314302.7 166591.7 378373.5 177360.9 95639.4 257561.2 187187.2 150499.8 92133.4 499512.5 355854.5 182075.5 250925.5 367186.3 496235.3 301197.4 106745.4 108771.2 251754.2 256210.8 176148.9 36486.3 226587.3 304645.8 153573.7 208787.6 203630.3 116211.3 280869.1 792730.2 148344.6 220026.6 0 398093.9 0 285676.2 539205.5 525265.1 411861 642253 151585.6 210249.1 277234 87009.5 174558 910355.6 529233.9 267956.6 219749.7 197931.7 384156.1 97227.9 292289.6 181782.9 179029.9 63088.5 311563.6 12131.8 376949.1 519765.4 45663.5 198844.1 205991.3 103156.5 396605.5 156636.8 160585.7 55918.4 88687.6 464350.7 130505.5 124104.1 136578.9 153628.1 455785.3 319839.8 395095.3 66156.6 0 353328.5 190788 351798.9 329665 296931.5 277999.8 347066.1 448534.3 286023.6 96039.4 229016.9 136378.3 220639.2 239208.8 82813.9 238672.2 689567.3 213957.7 373089.5 70279.4 225512.9 252982.5 288479.9 217495.3 123715.9 267069.4 368668.2 182531.2 525855.3 148988.5 216409.7 381885.7 170142.5 28909.3 128389.8 114728.1 315557.6 279628.8 901861.6 155392.6 235760 106106.6 0 96466.6 188445.6 228656.4 0 218171.6 190025.2 0 252679.2 748235.2 644686.6 298419.9 329223.5 520486.3 406801.9 283269.8 182373.9 444585.2 0 102342.2 309473 213979.8 304235.3 141490.6 164802.6 184954.3 108189.7 333144.8 436879.5 263931.5 215644.3 212126.6 203192.4 101952.7 156234.6 220437 545987.9 350240.5 58672.5 238088.9 291991.1 120882.5 249953.8 104244 169342.5 253831.7 24843.7 190120.2 454632.2 362064 143979.9 96816.4 207021.6 144932.4 264174.5 449239.9 216077.6 478276 218348.5 1071470.4 0 0 237895.3 444243.3 475164.8 359494 158587.6 241671.1 359015.2 339643.2 96656.9 152754.3 216419 199778.7 161274.6 580713 107328.3 204831.4 146194.7 226536.2 0 172233.2 226397.6 17086.2 257088.2 428840.6 539199.2 0 487113.1 25606.7 0 155358.2 0 453415.5 59733.1 123710.9 115334 0 114026.4 587214.8 475218 252617 172433.9 195960.8 112223.3 34656.2 306774.7 476237.6 204601.9 790464.6 433.2804_55.7 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine 2M-H;2M-H Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 433.2804 55.7 4;4 433.2805_199.3 170421.6 173299.4 348659.3 165636.3 363510 732698.9 299435.1 336345.8 619816.5 286757.5 16727.2 452634.8 174432.1 649939.2 721255.2 122441.4 481665.1 354744.9 401051.4 359831.6 241257.8 301963.4 769464.8 204838 506085 199520.1 289988.4 496232.9 599270.6 245732.9 619047.8 497117.1 13667.2 379563.8 429548.9 237324.6 282706.4 109103.1 341493.7 512619.3 828954.1 203823.8 358076.3 483931.7 658012.8 651500 743791.3 477667.7 0 62320.2 0 288190.8 393336.6 230143.9 280489.5 283466 593528.8 0 374636.8 1046518.4 236020.3 898318.2 286982.5 292184.2 562516.9 274454.7 309933.8 281751.4 297639.8 352111.8 137680.4 385862.4 267540.7 545118.9 286493.4 303741.7 300135.8 220823.7 389901.6 367278.1 365850.2 1325475.2 545255.5 366721.4 152076.9 254129.1 336213.9 214823.3 260077.9 337197 331634.4 363854.6 0 307599.2 0 392686 482011.5 352646 379221 518432.3 351935.8 264010.1 373993.5 346902.6 836161.2 1120863.1 616889.7 420813 583415.3 471263.7 395945.9 330412.8 164434 254147.9 629241.7 235892.5 142731.1 399397.5 425915.7 288761.4 289027.7 392593.9 305340.6 463563.3 288357.2 291112.9 0 209988.7 502416.2 796167.9 211577.1 196854.4 192428.8 267030.9 425661.9 449070.1 816629.8 257298.5 316142.5 1093397.4 247425.3 0 307733.6 229451.2 0 272996.5 367625.5 352158.5 328912.8 251563.2 544063.9 266566.6 329356.2 342161.1 608836 0 344931.6 656920 723164.1 549470 575964.2 321967.3 542515 522802.7 622313.9 0 223952.4 193182 507256.8 933346.5 451640.3 270448.6 552854.1 715092.3 399320.9 115656.3 254489.9 380306.7 481905.8 583243.7 303687.1 103797.8 199751.8 2237.9 699430 333543.8 0 148352.8 267084.7 173407.8 137042.7 175884.7 0 135737.2 190625.3 326769.2 467237.9 0 0 331759.1 232484.7 361406.1 134996.8 895978.5 391780.8 320187.1 835365.2 185942 350044.6 759251.2 93083.6 242204.9 149073 343390.6 402344 587729.4 365272.6 633359.6 275848.8 289898.1 264067.5 415139.4 337008.4 297192.7 1020662.9 374003.5 736353 327617.9 601695.6 213733.3 326544.7 632030.4 276563.1 175068.8 0 220756.9 336701.8 402576.7 243275.8 230250.3 527164.9 191504.2 288174.5 284881.4 0 175021.7 615876 433.2805_199.3 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine 2M-H;2M-H Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 433.2805 199.3 4;4 433.3039_210.3 876595.1 866809 790562.2 832376.4 1305412.2 1313415.4 2575569.3 1182485 1247580.7 1540504.9 1660840 1157448.5 738144.2 1009270.7 1428869.4 1950420.9 906677.9 1172484.8 1207974.6 1118693 1087952.9 1452048.7 2572834.3 1081910 908246.4 840528.7 787818.7 1233836.5 1533090.9 1828860.4 1045447.1 984542.9 613299.7 930797.1 2116985.7 900907.3 1109139.3 1172648.1 1200778.1 620493.4 1351421 1187644.6 915241 813408.7 1280634.4 1339408.7 1420909.7 1095285.6 704994.6 1313829.6 820375 1687790.7 805613.1 1141676.8 1677227.2 0 692081.5 0 1443769.4 1028723.8 695032.7 1572028.1 1640860.9 1827523.4 1003442 977179.3 1572100.3 1728518.9 861401.7 777937.9 0 864736.2 937663.1 1070978.7 1569224.8 760050.7 635671.9 1556949.1 792491.5 1105187 1032295.8 1115779.8 1104813.9 1612298.6 971243.3 2846916.8 1031594.4 1312446.3 889952.1 1063930.8 1369673.1 863042.6 0 1168218.8 0 1023023.7 1277291.1 1006296.9 986024.9 1142615.2 792778.4 739408.1 639589.3 1227820.6 1045928.1 1278037.6 1143422.8 767414 662786.8 1340039.3 880780.5 895960.4 999730.6 0 1385036.3 498938.7 745851.3 1710692.2 1416460.5 1884784.1 1097169.2 1066410.8 1529798.8 1128083.6 1200725.8 701738.9 0 1703780.7 1499966 980471.1 771902.7 1333211.6 848620.8 748271.7 1113923.7 2332394.1 1064293 779947.8 934932.9 1719760.6 1920781.5 0 1196293.6 2144941.4 0 1164767 1116974 936716.6 1302369.8 580000.9 422099.9 543803.5 1619693.6 1343976.6 1612507.3 1467594.2 1453957.8 1924197.8 2124167.5 999839.2 1343379.6 794006.6 1784520.1 1036434.8 849775.5 1382786.6 763682.1 1649857 1507260 1867439.7 1644135.2 1332184.1 894833.4 577314 673923.4 1623659.4 875951.5 1917588.5 731290.7 1403487.5 0 1276010.8 1503541.5 985070.5 703151.9 1185886.8 0 1417132.2 1179004.5 817265.9 1127770.1 1800311.4 1291974.2 714048.8 784193.1 1540788.7 871582.7 874234.6 763206.3 855725 575966 0 798237 0 1225849.5 1039827.3 1234116.7 1685185.8 1024107.5 1617238.6 1685198.8 0 1471015.2 1247258.2 1706614.7 2251917.5 550068.5 1000837 733927.9 839152.6 593368.7 633452.4 0 617051.8 1357254.7 806086 1428429.6 873739.4 1467721.7 1480928.9 1548686.5 1535924.5 1841732.3 1647396.3 0 1136707.2 627928 1378387.9 1495622.4 1216197 1688765.8 756354.9 900651.8 664878 0 949291.6 1691553.4 433.3039_210.3 - - - - - 433.3039 210.3 4 433.3155_109.2 629525.4 1085533.3 672244.4 712936.9 321434.3 24146.8 706848.5 799741.1 181010.2 157080.7 561443.5 1081653.2 119002.9 338794.1 817713 732000.1 451405.9 345748.2 36047.7 76840.5 74333.3 133290.5 423157.6 1794577.5 8561.3 705090.5 563616.7 80000.7 173259.2 155546.6 53078.8 72830.7 152729.3 582258.9 399843.4 240386.1 288292 70188.1 1327415.1 128470.4 118372.2 298625.3 192672.5 209235 453017.7 911591.4 798935.7 112988 637350.6 745520.1 956450.6 854412.8 762279.7 457065.2 80200.2 124115.9 81288 120490.8 1275889.1 572748.7 389990.6 630561.3 94205.8 62402.4 337397.5 132061.4 264566.2 629539.6 53837.5 123899.6 310490.2 688038.4 108886.8 60144.6 580872.8 456277.7 1544434.8 995636 212403.1 116887.6 111344.6 1290507 115441.2 245443.7 359520.9 308446.8 115206.6 239941 295781.9 505215 1086362.9 80222.6 121653.7 530910 90338.2 1187174.1 887935.3 469669.5 510788.7 984833 743950.6 355276.7 365456.7 1481032.8 257291.8 696051.3 17081 201492.7 214628.2 183418.3 349047.1 466477.6 16796.2 212492.5 211254.6 85302.1 186051.2 1690368.1 844655.9 356609.8 147128 214779.1 42034.9 475919.7 264284.3 54853 227420.3 493103.9 730939.6 957997.3 804366.3 545418.1 107715 636273.7 358202 708978.6 1406340.4 0 1328571.5 573544.4 647128.4 69658.8 31175.5 85017 302255.3 474941.7 440892.2 443438.5 646839.5 707094.8 431404.5 364951.1 53999.7 360552.5 1620461.9 474709.8 555131.2 1038345.5 259752.1 205910.6 274844.6 174659.8 158725.6 448366.1 666688.2 156476.2 283164.2 66920 618259.9 1521846.2 1136704 514495.6 782824.6 554838 482282.8 1366898.5 6908.4 389924.6 22546.6 18453.5 0 274527.2 208209.7 466676.6 866591 198673.4 42771.7 224170.8 580417.9 138251.4 328006.1 1167612.7 110652.5 191650.5 69939.7 331242.3 437070.8 378584 720451.9 767098.2 351265.9 470680.9 138126.4 176268.2 843835.4 138390.2 847594.8 1053814.1 1082453.1 214523.2 400792.4 1180763.1 130457.6 296788.8 114239.6 955418.6 206194.9 134771.3 110041.4 246473.8 227362.1 121783.3 386362.4 424728.9 141150 195969.4 879306.6 343000.1 173021.7 278488.6 191454.1 433515.4 664602.1 244581.5 0 70224 340125.9 333827.1 154632.6 138828.7 2094404.6 465657.1 163517.4 687884.4 588829.3 872601.6 459136 433.3155_109.2 - - - - - 433.3155 109.2 4 433.3169_207.2 3721739.2 6335036.9 3671700.4 4003148.7 6298173 7689063.7 4395470.3 6522911.5 4880647.1 5287319.4 6277713.5 6194386.4 5824427.6 6708212.4 6100020 5956967.4 5663197.1 6595320.2 4347146.3 5775028.7 5945001.8 6819848.4 6277076.7 5937212.2 7820861.7 4381847 4351391 7145567.6 6935520.1 5460412.7 7719229.5 4729243 5119944.9 5101749.1 9746818.3 5191151.4 6406916.5 7585722.9 5981161.1 5009008.2 6227517.9 5350638.9 7002822.7 5684433.6 5622677 6801760.3 5554935.9 4800536.2 4034467.5 4828328.9 5689003.4 5136758.4 4889678.5 4374995.2 5766709.1 4328415.5 3442258 5307234.3 8389806.8 6568610.2 6636306.2 7717185.8 5801151.1 6228937.1 5281819.6 7206305.2 5495101.2 6425229.8 6264471.8 6762458.7 6032367.3 6206842.2 6932537.5 3818475.4 4304073.3 4614353.8 4744624.4 6618817.7 5460909.1 7637201.1 6258471.8 5876385.9 8000211.6 5759325.7 4851018.3 4734246 5405129.1 4873991 8209174.8 5628980.6 6920029.4 5948271.1 5363157.5 6905860.3 6764039.5 5408985.3 8268223.5 4041745.5 4049465.4 4321160.4 5079112.9 3752467.3 3711037.8 6446561.6 5847260.6 4793479.7 5480683.8 5157017.3 5636604.7 6075449.4 6974188 5889256.2 5479633.9 7159785.2 5505906.8 5356304.3 5900303.6 5958482.5 6093247.7 6169645.9 6732766.1 5944976.4 5006957.6 4258696.7 5599422.6 5241036.2 7338314 6541721.1 6734211.9 5750683.3 5315988 5448424 4999390.5 5344829.8 6883161.5 11701278.4 6829037 3123391.5 5911807 4760349.5 6151683.8 5584732.5 6132522.3 5954294.5 7821552.9 5661150.9 5554934 5606311.6 4787053 4032199.9 3510573.7 4095377.3 7191222.9 5710042.4 11244594.9 7454893.8 6770633.1 6096720.1 6439570 6965885.2 5529213.6 5690635.9 5701402.5 7304058.4 6298828.9 9378910 6408248.2 5760865.6 5569724.5 5755209.5 6153169.6 4651299.9 5982151.4 4990304.3 4592036 5966651 6247200.9 5638152.7 5801359 6168997.6 5516543 5649675.5 5509260.9 6351114.3 5724862.8 6119417.3 6258669.2 5371631.2 4969142.7 5029477.7 5023409.4 6821398.2 5245260.6 5002649 4394825.7 5309289.6 6493040 6433088.3 4337106.1 6529536.4 4321206.3 4547547.8 6321683.1 4681339.4 6933808.5 5994478.9 6285723.8 6923189.9 5519783.9 6874737.7 8750607.1 5183527.6 5529935.6 8307029.9 5762007.7 5863073.8 6586462.4 6085237.7 6716926 6449991.2 5290427.4 4407635.3 4391411 3979778.8 5005421.3 4572409.7 5304344.7 4781780.6 7253413.2 5909072.8 6135351.2 6751562.3 6251666.4 6303330 0 5335644.1 6502146.5 6525459 5497010.2 6180434.6 6799995.1 6193778.3 6228899.8 3565549 3358254 4550632.4 5548587.1 433.3169_207.2 - - - - - 433.3169 207.2 4 433.3234_131.2 0 0 0 0 99067.8 133895.2 0 0 202001.2 114917.1 0 162490.1 0 0 0 0 366674.9 158446.2 0 189727.4 222064.6 142928.2 181833.5 0 110417.3 0 53631 0 125930.5 0 375069.9 160716.7 152211 106854.5 0 121185.3 0 0 0 0 146750.3 0 0 0 184222.9 0 0 153482.1 0 0 0 0 0 0 0 0 0 0 0 0 0 378545.3 0 0 246848.4 263636.9 202509.7 0 161714.1 92496.4 0 0 0 0 0 0 0 0 0 161939.3 0 0 0 0 0 90640.4 162865.1 0 0 0 0 77427.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244079.2 0 0 0 0 0 0 0 0 0 0 0 178059.5 98707.3 0 0 0 0 0 0 0 0 0 0 0 190239.4 85118.9 0 0 0 0 0 115207.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122839.8 0 0 0 0 0 0 0 0 0 157021.5 0 0 0 0 0 0 0 0 0 108369.5 0 0 142704.5 95372.1 0 0 0 0 0 0 0 0 0 0 0 305539.4 0 0 0 0 0 0 88767.4 77984.9 0 0 0 0 142284.3 110986.2 0 0 0 0 0 97207.3 222242 0 0 0 0 0 168792.2 0 386073.9 0 0 0 0 0 0 0 187708.6 0 0 0 0 0 0 0 0 0 0 0 167622.3 0 0 0 0 0 433.3234_131.2 - - - - - 433.3234 131.2 4 433.3322_241.2 1923488 0 609892.6 1068138.9 660705.3 1528574.6 1596175.7 683904.9 1330694.4 3044392.7 0 1009431 739261.5 639388.3 1001667.4 801638.6 660894.1 396118.1 0 689906.1 643624.7 1051687.6 1057760 2831963.6 1431225.1 1771002.5 38356.9 1280149.9 1017240 2099611.9 1313797.2 1542611 2031227.3 619234.2 700334 0 1893267.3 412835.1 2025501.5 1715439 754691.2 679031.9 788182 1235463.6 1564193.1 1656267.2 807196.3 963641.2 495318.5 529270.2 83968.2 1026137.1 1062065.7 830273.4 1489054.8 0 0 0 1093337 871879 1480207.6 2189036.8 809143.9 287888.9 2208554.4 1854727.5 1454473.5 1072635.5 1982083.7 1602520.3 0 2139893.1 1143403.8 0 1277120.7 624049.7 1197225.5 1213299.1 0 637757.2 688226.1 714723 1195214 1219442.5 1019274 1495802.2 1560434.4 2198521.8 1436253.6 72360.6 388839 616552.7 0 0 0 910933.6 2468344.4 62026.3 578256.8 1234114.1 926214.8 1227220.4 1599631.2 811050.3 1076700.6 1054776.2 1518882.8 2987249.5 462171.8 790283.5 1175446.7 780221.3 807635.3 0 904908.5 0 1563461 1192251.2 165749.5 481833.6 287855.4 698758 697978.6 0 1992522 443079.6 1053522.4 1727386.6 1377961.2 252672.4 802549.6 3172857.1 1722122.1 1621147.8 1349036.6 1407327.5 2124003.3 792712.8 1358322.6 1689085.6 1242942.6 0 1014765.9 717158.1 1005844 133844.7 1552908.1 1700618.9 573880.6 0 1705316.8 498928.2 1330635.8 0 1461449.1 0 268845 1027541 734814.1 1386063.6 1164689.4 1643462.4 459787.3 1388984.9 505285.3 1027318.1 2381226.5 412687.4 2407900.4 507833.9 901045.8 798997.9 658121.5 0 0 1026236.9 2091853.1 743729.9 226821.9 1508607.9 2938590.5 1101712.3 1729660.7 469955.4 663090 0 0 730816.6 1291580.9 918095.1 1151899.5 656157.3 1676810.5 1070411.7 2607457.4 1059869 0 318058.4 0 453762.9 0 769722.1 0 0 1061733.6 1335264.7 1776477.1 889137.9 745937.2 1732189 1713172.7 2468563.9 1627256.1 1243904.2 0 1887768.6 2336094.2 1143082.6 1697329.4 763175.4 1937100.9 1586553 0 598188.1 0 976057.4 1610667.7 0 0 319987.9 1682829.9 540409 368013 973116.1 495092.9 1171914.1 775303.9 1802655.1 99055.5 572319 1179934.1 1995623.8 686613.9 685799.4 0 11028.5 301671.3 433.3322_241.2 C01301;C04554 3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-al;3alpha7alpha-Dihydroxy-5beta-cholestanate;3alpha7alpha-Dihydroxy-5beta-cholestanoate M-H;M-H Multiple InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N;NA 433.3322 241.2 3;3 433.3323_177.1 541621 538796.3 533824 348236 498824.9 571726 642931 747905.4 488973.3 1134383.7 0 1265543.4 408258.8 453658.3 400984.6 561097 416351.5 791793.8 0 648315.4 493565.3 686419.7 595982.7 1356770 604024.5 302051.9 508529.2 340816.8 598675.9 514382.2 691511.7 914213.9 623990 722516.1 780801.8 0 1810418.4 313573 656195.2 907978.6 420962 714483.7 383760.4 618493.2 1111646.7 425556.1 630151.5 504271.4 385295.7 450609.3 569111.9 472107.8 657165.4 590731.5 499361.2 0 0 0 503291.1 684052.5 587304.6 596075.4 288480.7 407759.6 703946.7 943674.6 570372.8 728247 513766.9 497205.6 0 1918983.9 854607.4 0 536788.7 657594.4 1687898 800572.3 0 540200.1 508464.5 620493 803929.7 489964.5 542512.8 633049.9 550801.4 552721.4 684759.6 559651.5 477099.7 424702.1 0 522670.5 0 531192.6 870555.1 319773.7 371666.1 587048.1 512165.5 470769.7 422871 599014.6 1060684 1019035 681793.8 1070691.5 786352 519868.5 475982.1 330676.8 699417.6 0 391396.7 0 436036.7 826596.5 863146.7 226957.9 320320.5 913761.7 281897 0 1118271.1 407593.5 208834.3 775057.8 593241.6 539346.9 1007953.7 561889.9 1545505.7 463794.6 768560.9 726508.6 823694.6 1197046.4 470359.8 817194.7 330959.5 0 539089.9 666595.7 470638.2 625816.5 623483.6 801343.1 755605.9 509745.9 477888.6 460393.5 673674.8 0 893583.7 0 233087.4 770852.6 633072.2 497466.5 605282.5 1307588.2 244773.7 636210.8 585318.8 554412.2 687437.6 740021.6 380741 325342.2 457217.6 1108115.7 921481.2 580747.8 0 1029349.1 471647.8 424520.2 796766.9 462360 322796.5 467517.5 824015 944384.6 786596.2 0 0 1173025.4 882036.5 433655.4 1365089.9 335949.2 878908.2 432947.3 585932.9 313117.6 936425.3 457321.7 157102.6 596252.9 0 163928.6 613766 0 402803.8 578489.2 566676.7 1260424.5 641842.6 737114.3 975047.7 1078648.1 577190.3 625479.7 0 367459.8 975420.1 723750.7 345486.9 509072.5 1115244.5 419042.1 391967.7 416532.8 0 1144908.1 971243 0 0 663281.3 752626.8 1033854.1 118164.8 101281 350784.7 501348.1 347823 1089651.4 718765.5 1001129.9 787376.8 682819.9 641867.8 469401.7 0 460706.7 452697.5 433.3323_177.1 C01301;C04554 3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-al;3alpha7alpha-Dihydroxy-5beta-cholestanate;3alpha7alpha-Dihydroxy-5beta-cholestanoate M-H;M-H Multiple InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N;NA 433.3323 177.1 3;3 433.344_295.5 279360 411838.6 302378.2 287925.3 340195.6 446682.7 265929.3 306737.9 559849.5 240872.2 179760 281733.1 302448.6 373405.1 330627.3 358783.2 212297.7 242566.6 294714 244592 255030.5 317812.1 332592.8 228708.4 393947.6 195226 156032.7 286525.5 355878.7 142151.3 255658.2 200905 186741.2 140403.6 548525.2 237740.2 402682.3 397517 401660.9 224542.2 349874.4 280537 294582.8 134623.3 156218 305366.4 136600.3 240810.3 225253.3 261792.4 158347.6 384208.6 261568.7 226540.1 597610.3 0 0 0 373538.4 361315 318798.2 359907.8 290872.5 0 207881.6 375942.1 253413.7 258929.7 252156.7 210654.7 0 245890.9 367011 0 187602.1 167836.4 213579.7 201517.2 0 330121 298982 207697.7 287170.1 178560.9 0 304176.4 0 0 495748.7 180633.8 340683.8 262188.9 0 317639.7 297756.1 194412.5 326887.8 195274.5 0 104747.1 138881.2 251757.4 0 308079.4 0 0 0 0 0 219015.1 316978.9 213753.4 194650.5 0 0 0 0 190442.5 0 0 290033.4 250547.2 119243.7 0 0 0 0 289760.9 358428.2 325035.9 251578 244310.1 179813.3 267007.5 212015.2 624463 375984.6 0 316169.5 294099 275798.7 0 0 297438.9 0 164374.6 0 0 0 200095.3 0 0 468952.2 0 550014.2 290400 367608.4 353870.8 317108.8 251969.1 0 275270.8 167319.3 285963 218639.9 0 356281.2 0 204994.7 288511.6 136568.3 267997.2 348595.8 0 0 217634.4 0 215297.9 0 278997.6 0 233969 0 126614.8 0 0 0 0 0 0 191266.1 371258.2 0 0 0 343799.3 0 124931.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289091.5 0 0 0 170765 0 0 180696.4 0 0 0 0 0 0 0 0 0 0 0 0 284696.5 433.344_295.5 C03313;C05108;C05442;C08817;C08821;C08836;C08840;C11522;C15776;C15782;C18193 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol;14-Demethyllanosterol;44-Dimethyl-5alpha-cholesta-824-dien-3beta-ol;44-Dimethyl-824-cholestadienol;Stigmasterol;Fucosterol;Isofucosterol;delta5-Avenasterol;Poriferasterol;(3beta22E24R)-Stigmasta-522-dien-3-ol;alpha-Spinasterol;Spinasterol;24-Methylenelophenol;4-alpha-Methyl-5-alpha-ergosta-724-dien-3-beta-ol;4alpha-Methylfecosterol;delta7-Avenasterol;7-Dehydroavenasterol;Vitamin D5;(5Z7E)-910-Secostigmasta-5710(19)-trien-3beta-ol M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N;InChIKey=CHGIKSSZNBCNDW-GKBRUXRCSA-N;InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N;InChIKey=OSELKOCHBMDKEJ-TWYKRBRKNA-N;InChIKey=OSELKOCHBMDKEJ-WGMIZEQOSA-N;NA;InChIKey=JZVFJDZBLUFKCA-CMDGGOBGSA-N;NA;InChIKey=QLDNWJOJCDIMKK-XLFBYWHPSA-N;InChIKey=MCWVPSBQQXUCTB-OQTIOYDCSA-N;NA 433.344 295.5 4;4;4;4;4;4;4;4;4;4;4 433.4007_174.6 84228 279397.9 208793.1 195023.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136405.4 207718.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327367 134862.2 394401.7 459305.4 309745.4 317667.7 0 0 0 0 16180.6 0 57711.9 0 223208.7 0 0 0 0 0 0 0 0 0 0 0 310070.3 304786.9 0 0 0 0 20438.9 462453.9 0 0 0 0 0 0 0 0 3984.3 43814.2 0 0 0 16173.2 0 222366.2 233929.4 405805.3 264617.8 158534.7 92787.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53407.7 0 0 0 0 0 0 103557.3 594829 0 0 0 0 0 0 0 0 0 0 0 0 0 46250.4 239944.4 202027.1 424665.2 151457 188386.7 83000.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118654 0 0 0 0 0 0 0 0 0 0 0 1218367.4 0 0 0 0 0 0 0 0 0 0 127931.6 139809.7 147030.8 264964.5 417057.9 154581.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228712.5 128315.2 0 0 0 0 0 120274.7 0 75263.5 0 0 0 0 0 0 0 0 0 0 0 182695 316145.5 368137.2 122305.4 433.4007_174.6 - - - - - 433.4007 174.6 4 433.8695_24.6 3670107.2 0 3141304.7 1245607 2861254.5 2827677.3 3060644.8 2254804.4 1385408.3 2813543.9 2087593.9 2698864.2 2201466.1 2547072.7 1516879.7 2471195.8 2649049.7 2381621.7 1911069.1 2667207.6 2524035.9 2437864.9 2810443 2657085.9 2534305 2676162.3 2650510.8 1369603 2362423.5 2582197.9 3508208.7 2162687 2305720.4 2261391.4 1150363.7 1939337.1 2362172.3 2684862.4 3186067.5 1915887.2 2474020.2 2711198.9 2262625.2 2065665.3 1428138.7 2322488.3 2475800.3 1662702.7 4850349.2 2015264.3 1328596.7 2127341.9 1424609.7 1846895.4 2114175.7 2901915.8 2523440.1 2648148.2 2707692.3 3227404.7 2112190.6 1796690.8 3469396.7 2663701.4 2525803.2 1662315.2 2637350.2 2807049.4 2306128.1 2167370.8 2010214.6 2062126.4 3745341.2 2856143.6 1588684.9 1597316.5 2843030.9 2900166.9 2530709.1 2606428.7 2736073.3 2276304.9 2683195.4 2430636.8 3656308.2 2309262.5 2777989.2 1995888.4 2565840.1 1870196 1684983.7 2508545.7 1771418.1 2785254.4 2046074.5 2134008.2 2646886.5 4423109.6 889554.9 797148.7 0 1260598.2 1472581.3 2184447.6 3401335.7 2376794.8 2849545.5 2182554 2085082.8 2656543.1 2562404 2891466.3 2554561.9 2583738.4 2072316.6 2867441.3 2643791.6 2831564.4 2303833.9 2427946.8 3136252.4 3206259.3 3231205.2 1657285 2856981.5 2250898.3 1228828.8 2384169 2480170.7 2065439.1 2595831.5 2764776.1 2919123.4 2358574.8 2692026.3 2775284.4 2897192 473799.6 3044589.2 2731149.3 2919701.1 2622153 2202872.5 2512090.5 3221044.3 2025221 2046400.9 1492512.9 0 605088.2 1285245.9 1464185.2 2832547.1 3073769.7 1276835.6 2731122.3 2756711.7 2572209.7 2649085.3 2719950.2 2531380.3 2703257.1 2829233.1 2812113.1 2165717.8 1666193.9 2208529.3 3620057 2790360.2 2831575.5 2648824.2 2553570.6 2919243.9 1241934.6 1229653.9 3045983.3 2650505.2 2902654.2 2740759.6 3351589.9 2586097.8 2309718.9 2874333.7 2905740 2432430.7 2559549 2704627.9 1304311.2 2763358.9 2939697.2 2096996.2 3285396.7 2505862.3 2318952 2609654 2329814.3 2278549.2 1376573.9 1011171.5 1346607.8 1376670 1334044.9 2475486 2835148.6 2651334.8 3384187.1 2272925.4 2660458.4 2362274.1 2970939.3 2477632.9 2257482.9 2567762.7 2597537.7 2511515.9 3025494.3 2237266 2195740.2 2614968 2620657.5 2596431.6 2595342 1272147 1011824.2 2668877.5 2882396.8 2269063.6 2797621.1 3463372.6 2443828.1 2666371.9 4054823.1 2552838.9 2929770.8 381230.2 2915818.5 3216308.6 2085409.6 2473229.6 3010253.9 2554522.1 2198554 2492986.6 2304739.8 1432119 1449143.6 2394212.2 433.8695_24.6 - - - - - 433.8695 24.6 4 434.2205_179.4 0 0 31805 106256.3 58645.6 0 0 59786.4 92243 0 344585.4 56719.3 52239.7 82662.4 123048.2 50673.1 78042.4 104270.1 0 86568.3 108981.9 130999.5 97241.5 0 106269.3 0 20706.6 131640.9 235092.4 355887.6 165516.4 120414.7 103496.2 0 244925.2 181416.1 0 0 0 45654.3 146700.8 63121.9 0 0 0 0 0 0 90543.4 30967.8 0 0 139679.9 85422.5 0 0 0 202526.4 162954.6 77395.5 95520 0 78076 0 93061.8 97105 0 98768.4 76572.7 77705.5 83999.1 68007.1 80286.7 90547.6 49107.6 134716.5 123292.9 57259.1 93690.7 101503.4 65155.5 93993 0 0 0 0 105080.9 75851.3 0 504439.2 0 90701.6 0 231043.7 0 0 0 116827.7 135269.4 0 0 99541.3 86706.6 0 76218.8 12903.1 112892.1 0 128189.4 0 0 95940.2 0 121190.8 38369.1 430342.3 0 0 0 74269.5 0 100665.5 0 8162.5 114583.1 0 0 176684.1 0 101714.1 71015.5 0 141186.4 88955 0 222865.3 0 0 68053 117550.1 173736.7 118223.7 0 0 105437.8 183757.6 91726.5 111851.1 0 0 29966.6 0 0 115966 0 0 0 0 0 0 87418.1 72321.4 0 139102.4 51987.4 189164.8 0 46275.9 0 174880.2 78922.5 0 0 27444.5 77944.6 101075.8 89909.3 0 0 0 0 0 79968.5 191306.2 100953.6 0 0 113543.9 259862.6 0 0 237353.2 196103.3 194175.6 106282.2 67822.8 205109.3 67704.5 0 0 0 7045.5 0 56684.6 136792.2 0 151087.8 0 0 0 0 0 0 102552.5 87125.2 125966.8 286344.4 67623.5 57524.9 0 99729 94875.6 0 0 0 0 0 0 167442.6 0 104767.6 139705.8 286090.9 96471.9 0 122920 0 230780.8 187477.8 148722.6 0 131532.2 148021.2 35299.2 71082.9 0 0 434.2205_179.4 - - - - - 434.2205 179.4 4 434.2318_232.2 402858.8 384143.1 207371.6 367681.3 646849.2 794577 181885.9 548533.9 492962.7 875763.4 1694617.3 420129 709295.3 295419.8 878524.9 527551.7 658653.7 598270.2 451155.8 1246222.8 577486.5 841187.6 139472.8 842771.6 552554.6 606675.9 683651.8 464311.2 986794.8 1398279.2 859033.9 671255.3 634056.9 480291.8 600541.5 306521.2 826147.2 418974.6 261297.4 473183.1 0 185731.6 544837 367995 632096.8 323819 138751.9 128000.1 364666 499475.6 0 334991.9 479820.2 0 528659.1 643239.7 0 488128.6 456516.4 562009 280902.4 0 509530.9 447150.5 0 663852 694051 336683.1 374825.4 590412.3 0 0 254211 671035.2 431000.8 782250.6 132345.9 399590.5 1213501.1 753446 0 590490 406120 628113.3 0 0 0 201763.5 509232.1 488009.7 0 0 0 1466223.2 403599.1 0 320035.9 0 1123458.9 0 0 0 0 0 0 0 358524.6 1496957 454566.1 0 0 723902.8 507208.6 0 0 593444.8 0 282711.5 223243.3 0 0 0 0 0 963421.7 0 0 0 602961.2 0 0 0 774059.2 209970.1 0 0 0 0 0 0 828343.5 0 0 0 0 0 0 0 0 0 0 0 0 1003748.5 0 0 0 0 0 0 0 0 0 542830.5 0 0 0 489919.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622674.3 0 271515.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266854.8 0 1306075.6 0 0 470327.2 0 0 0 0 0 0 517350.4 0 0 0 365116.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.2318_232.2 C12342;C13782 Ancistrobrevine A;Paxilline M-H;M-H Multiple NA;InChIKey=ACNHBCIZLNNLRS-KNAWEKDSNA-N 434.2318 232.2 3;3 434.2382_175.3 6427463.6 11017467.7 8296276.1 8610884.5 1043614.1 1542714.9 1425353.9 1491071.2 1814809.8 2002257.9 1364725.3 1794819.3 1162414.5 1431018.9 1283772.6 1057967.8 748124.5 997421.5 2477268.5 2621115.5 2345226.6 1630456.4 1226827.8 820740 1418784 8407888.7 8833343.7 1894651.3 2081932.3 1227199.1 994823.7 1585957.1 1747873.7 2251817.6 1978065.7 1419582.7 908800.1 1360106.7 1059019.2 1668150.8 1337866.5 1732503.1 1467846.6 1893727.2 1256531.7 1602597.5 1333372.3 1152305.6 7774902 7801463.2 12768275.2 11483966.7 8960539.2 8635577.1 1963496 5784638.5 245465 566749.1 1903897.8 1469872.4 2509520.1 1898688.5 7030708.1 1252059.4 2466965.8 1296208.2 1683549.5 488232.2 2471116.6 766705 1640774.2 1877749.1 1797560.7 861360.9 8071456.1 8287005 1343804.3 1725381.7 2289479.9 2029067.7 2599706.2 1950319 773231.5 387291.2 555704 905118.4 940220 624412.2 2122814.6 262642.9 2225509.6 3492551.8 1802242.3 612922.4 684986.7 2051370.2 1723373.5 7215890.9 7113188.6 11202073.2 10693740.6 7554031.8 7444530.9 850640.3 2964177.1 2480833.2 1257059.8 2414585.1 1601223.5 1833396.7 718793.1 1377718.9 1239266.9 825266.9 2020998.1 1409080.9 1404937.8 1453877.5 1877432.6 1622181.4 640668.3 917906.5 1994301.4 7804909.9 1395953.3 6371077.4 1455375.8 1285548.2 1197385.4 986320.9 2757139.2 2590056 988388.2 1727199.1 2995093.3 2437757.7 1039286.1 550688.8 900079.5 1266874 1450871.4 1929243.6 941467.6 645273.9 2042895.6 6152871.3 10135145.1 10303082.2 12259196.1 11072957 10247599.8 6154445.8 1276778 1213434.3 2535714.1 1305896.5 1143739.7 1053900.5 1154076.3 1260789.2 1299063.7 1596787.5 1122674.4 1376091.2 1487093.1 2585054.6 1921018 1796637.2 1838943.5 1208607.4 1297890.5 1393064.6 1317430.2 8772957.4 6368220.6 1283553.3 1545326.8 1518084.3 1797313.4 1526718 1810589.9 1251821.2 1649803.6 1291861.2 2658444.6 1438279.4 1859556.8 1768016.3 1630234.6 1319630.1 1577919.4 1232827.9 1573607.4 2706897.5 1954095.4 1359217.4 10559346.6 10480101.2 10924518.5 10679433.6 7795986.6 7837626 1189484.5 1031604.2 1185618.8 1016083.7 1148535.2 837307.2 1350828.7 618385.9 2172711.7 2268225.5 1588990.4 547390.3 2296597 1057771 1586875.4 934204.4 1292085.7 1240987.9 1630851 934731.5 7689173.8 7859914.8 1013120.7 1960468 1718348.7 1872346.8 826174.4 6516965.8 1088928.8 7026028.7 1039751.3 736857.9 0 1466363 1024447.6 2017237.2 889597.1 938787.3 1048627.8 1292608.4 1267150.9 7697388.5 7467887.6 11292386.2 5176197 434.2382_175.3 C03630 Oleoylglycerone phosphate M_[-0] Unique NA 434.2382 175.3 2 434.2628_95.7 108514.5 84680.3 100051 108338 209377.7 202701.3 88327 291898.1 108834.7 73980.4 71635.2 93062.1 159836.4 98261.2 171213.6 240442 120157.2 365168.1 90193.9 86500.2 0 99437.7 74820.1 0 0 112147.5 103596.1 71887.6 102021.7 70327.9 112298.7 0 94815.7 0 211704.5 0 0 0 124083.3 186421.2 82626.1 105120.6 166190.7 0 98274.9 215463.6 257879.8 101807.6 95122.4 90858.8 0 151947.9 90729.9 91893.2 331874.4 228599 0 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8175043.3 9494143 9941896.3 8779906.8 8295492.1 9330743 6024797.5 9671535.1 9839921 9160127.5 9105296.1 9065127.5 9676267.2 9478354.2 9625906.6 9925497.3 10686002.2 8597344 8526910.4 8689647.7 11140279.3 6574609.7 8124392.7 8158974.6 8110810.4 8721729.7 9050740.3 8057831 8518092.4 8757544.1 9492451.4 7649008 7646196.2 9620059 8193976 10274931.6 10502797.7 8244956.3 8007881.7 8682102.2 9037738.1 9111285.1 10652515.6 10678190.7 6942172.7 9042110.2 9998531.1 9795941 9204615.4 9258824.8 8876952.3 7376886.1 7257374.5 9095151.4 9035481 10223731.7 8984620.5 7313766.8 9460562.9 7169163.6 9500106.4 8873437 9095926.6 9421101.8 9686058.7 11065119.6 8043591.8 7231723 7325666.6 7412067.9 8197880.2 7794266.7 7505949.4 7321769.9 9987626.9 9596449.7 10225367.6 9859880.1 7532718.4 10780876 9482167.8 9202571.8 9090023.5 9992336.3 9331075.1 9544350.5 9766202.7 9692619.3 8701586.7 8022202.5 7934278 10013189.9 8940024.5 10064385.6 9381093.2 9449838 9403953.5 9790357.3 8657182.2 8554806.8 9728753.4 8550871.9 9249465.1 6248129.4 6862791.1 9498292.2 9964301.4 8006820.7 9525211.1 9404906.7 9236857.6 9376797.8 10466430.2 9751827.8 435.082_196.9 C03502;C03946;C04074;C10553;C10729;C12394;C14963;C15555 Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;4-Demethylpodophyllotoxin;alpha-Peltatin;Kinamycin D;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA 435.082 196.9 4;4;4;4;4;4;4;4 435.082_293.1 676666 709542.7 890296.1 842885.5 832986.8 1014403 318065.4 903947.3 1249329 380699.7 1154872.4 512413.7 1079669.6 878600.5 511938.2 716226.6 1043152.1 841038.5 624922.8 1136732.9 1100254.2 722189.6 602338.5 853842.5 1120108.7 571908.4 895222.4 1331113.3 1437783.7 931539 728458.4 1550269.3 828814.1 793043.9 601008.8 795209.8 657451.8 383214.5 981195.4 918636.7 993597.1 1410399.1 599643.1 946104.2 849305.1 589077 1169988.7 1008007.7 766064 451680.5 406248.1 550614.5 874776.2 933425.5 1004008 1605683.9 828406.2 382083.3 653789.6 814713.5 1470838.4 1071154.1 796486.4 1268950.7 1014653.8 926121.8 806544.1 564137.2 1080348.3 702040.3 1306626.1 669464.9 962030.5 408810.7 492810.6 834540.7 670796.3 687857.6 887293.1 508596 1035001.8 224405.5 1041662.2 408526.9 1062421.2 1118144.4 990769 664367.1 619930.8 1049631.2 721948.1 733576.3 829466.7 726381.5 688847.5 591374.3 1089997.5 834357.8 979465 1154876.9 598030.5 753814.8 1234645 1590036.6 651430.3 1160861.1 1193765.1 478169.1 1133228.9 619441.5 783110.5 729413.1 1140528.2 402450.9 462818.6 727172.2 898245.5 534243.6 469944.9 751333.2 559114.1 873339.4 682930.9 1302504.1 871238.9 811415.7 1024500.3 756591.3 742370.5 1014873.5 710327.1 944623.8 1268128.1 1046716.9 551155.7 438959.1 590716.1 1548251.2 740999.5 734270.4 565116.8 586353.8 958671.5 717713.8 853547.2 978090 788541.2 1237843.5 617689.2 690284.7 1698308.1 572606.1 612072.2 1163581.9 507324.1 530538.5 592968.3 657056.8 580768 594933.4 756778.7 787028.8 484660.2 835544.5 1012046.6 701255.3 755714.9 1438107.8 1229825.8 717833.6 1003215 868040.9 1280566.8 664533.1 1540658.5 1042052.1 1095410.7 481137.3 961079.5 693848.7 1176402.1 608141.3 624268.5 891653.6 437485.9 744519.4 1082137.4 729976.9 779040 926070.5 839066.4 485197 754753.9 1091897.8 1375268.4 941812.8 763958.4 813235.7 702920.8 511938.5 568172.2 1835904 832250.4 1442819.1 792050.1 766544 395673.7 920125.8 643156 1116997.2 1114377.8 923457.4 592605.5 1126009.7 1328544.5 1513784.6 755284.4 858933.4 861838.4 1063540 655237.1 872397.7 547756.4 1058652.4 1028567.2 1279455.8 787616 618231.8 721170.5 707633.8 819368.7 807172.3 666139.3 1130012.1 522094.3 784016.8 569534.8 741456.6 1223533.6 880594.2 864427.6 656944 646663.7 559791.5 820925.2 572894.5 593154 435.082_293.1 C03502;C03946;C04074;C10553;C10729;C12394;C14963;C15555 Flavonol 3-O-D-galactoside;Flavonol 3-O-beta-D-glucoside;Flavonol 3-O-D-glucoside;Isoflavone 7-O-beta-D-glucoside;4-Demethylpodophyllotoxin;alpha-Peltatin;Kinamycin D;2-4-(Acetyloxy)phenyl-5678-tetramethoxy-4H-1-benzopyran-4-one;Flavonol 3-O-D-glycoside;Flavonol 3-O-beta-D-glycoside M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA 435.082 293.1 4;4;4;4;4;4;4;4 435.1458_43 7982818.4 4166042.1 5370815.7 5017093.8 16719965.6 12412473.5 12855417.1 11470644.6 26099361 17712915.7 26074134.8 25949858.3 12335994.2 22953155.8 19322131.6 18687082.4 18197542.6 20750973.7 24212393.7 13415674.5 13321825.5 21100775.6 11273935.2 26118845.1 6006242.1 4347353.4 4515641.1 16526015.6 19157220.5 25585788.9 20483084.6 11090196.8 13405360.4 12911542.9 42998661.7 13210776.9 28430094.1 6628639.1 37022912.7 18795094.5 20789148.7 32471943.7 17122897.3 14702561.5 18648039.4 14913347.5 22124971.2 34143325.5 5172656.9 5341400.4 4394912.4 4196898.2 4114541.2 4329721.7 27589505.4 9522899 23067756.8 22677395.8 18034593.3 16583564.6 24974156.6 21228912.3 8717382.7 28946057.3 27705122.4 19664769.3 23904021.6 13789547.1 16990284.8 8431647.4 19768067.4 18405483.7 27488954.2 9756957.9 4942289 5540895.9 16679497 28176678.9 15659045.6 13003132.2 38167029.5 12029017.2 11924417 9975952.7 21232221.6 24611051.5 18139511.1 11955932.2 19219066.5 7101014.8 26886421.5 37698822.7 19175259.8 10266488.2 11245805.7 18222018.5 11054405.1 5735851.3 5740482 5120763.2 3730693.5 4156539.3 4545269.7 18245328.8 27988014.2 25136055.1 15044313.2 10263514.2 13680298.5 20163717.2 9062957.8 29603149.3 10008526.8 14532422.4 37258376.1 8990005.9 21935098.1 18986881.8 12149020.3 11987135.9 12334182.1 21270722.3 23122554.6 4882144.4 11815844.5 9767398.6 20999312.7 20211625.8 29459978.5 19178611.2 21641116.2 29269624.4 25580915.8 37372911.1 20877955 26861467.2 14263881.8 7175023.8 12082968.8 13965703.1 27701866.1 11168989.4 10971256.9 21643762.8 32330340.4 9302235.6 6018039.3 5631185.2 3798856.4 3108997.2 2989257.2 5241618.1 9565445 13413574.1 21664533.1 14831317.1 14806493 22358761 16512781.6 9899946.5 25986585.9 23294900.6 3895966.3 9312920.2 24438209.6 34327981.5 10605277.3 27542864.2 13458692.7 14529849.2 8237346.6 17357991.4 22456978.5 1838039 5493456.6 28714102.8 5266842.3 11898201.8 14786245.2 23309422 16001101 20292404 32061239.5 31041813.1 27423520.3 27025924 22126263.4 24797417.4 11497116.8 16349720.7 24630569.3 22908908.5 21847032.6 29497474 15047701.2 22351452.7 7005759.2 7195915.8 3390999.2 5207484.8 5912773.5 5786020.7 9570943.4 29345983.3 30384237.7 10888978.1 16706955.1 9862764 18156027.2 8393918.4 23747505.1 22786024.5 14827261.6 20405343.5 5363562.1 19120814.8 22121368.5 25900184.6 10534175 28097398.7 34974071 17172437.4 4481900.4 4759306.6 25278627.6 27373302.5 28257958.4 5521031.8 12015973.4 21520338.7 24655807.5 21784534.8 14409495.8 11840675 0 18132226 14882036.1 35758908.1 10225084.2 14206331.6 11679962.9 26039300.9 32153744.5 7166922.2 7139443 7206207.8 10073770.8 435.1458_43 C17869 Sanggenon A M-H Unique NA 435.1458 43 2 435.2004_89.4 0 197228.6 155125.8 162183 0 0 84583.6 0 0 0 755020.7 0 0 0 0 0 0 0 241504.2 0 0 0 0 301756.4 0 163039.2 152401.2 128029.5 0 2521981.9 0 0 243541.9 0 0 259221.9 187433.2 0 0 0 0 0 0 0 0 0 0 0 126475.9 0 271961.5 253690.6 118505.2 117822.8 0 0 0 0 0 0 0 635542.3 0 0 0 0 0 0 0 0 826867.5 0 0 0 165578.3 111227.3 0 0 0 0 145070 0 0 0 0 0 0 0 0 0 349769.5 272821.7 449794.8 0 0 0 0 153646 283413.4 361710.7 244620.1 34739.8 71288.8 0 0 0 0 0 0 0 0 0 0 0 1168532 0 71439.9 734201.9 0 0 0 417066.4 0 334557.5 0 0 0 0 818318.4 0 0 0 0 0 0 0 0 0 276536.5 0 0 0 0 0 0 0 368577.7 248296.6 0 167342.1 356429.5 32507.3 0 598688.3 0 0 0 398938 0 0 0 0 412.2 0 443660.2 0 0 0 147997.6 0 0 0 0 521636.2 0 333067 702527 0 0 0 0 0 0 0 0 0 0 0 763.8 0 0 0 0 0 0 0 645381 0 465706.5 463605.7 143901 548611.4 0 0 0 0 0 0 0 114160.7 0 0 0 0 0 0 0 0 0 0 0 0 254988.5 196491.5 0 0 539173 0 0 0 0 0 0 0 0 0 0 0 259198.4 0 0 0 0 93963 126395.3 718041.3 0 435.2004_89.4 C09532 Polhovolide M-H Unique NA 435.2004 89.4 3 435.2513_181.3 5022503.8 13956947 12105973.1 11839615.3 858952.6 1058339 803468.5 919660.5 977137 1513363.3 606751.4 1037320.3 688676.5 983184.3 883640.2 625101.5 481720.9 1013586.9 1350706.8 1534776.4 1271438.1 895764.1 780342.7 469433.7 785596.2 12063569.2 12700258.6 1254045.7 1130754 648991.3 646908.2 1097526.1 831700.5 1276961.8 1316460.5 696642.9 574323.8 848315.4 581692 996770.6 791597.4 991192.1 931907.8 958628 821434.7 1013906.1 819245.7 674478.8 11064095.7 11351616.7 16882109.5 14782929.8 13261244 13202468.6 980256.4 2538583.8 410730.2 315401.6 946740.6 1060532 1301574.9 854612.4 3107379.1 540978 1142903.8 876945.6 1025269.1 355988 1251659.9 420020.5 784510.7 1168818.7 896273.8 1007680.4 12119986.6 12555752.7 986783.3 870891.1 1709833.5 1023449.1 1383938.2 980440.1 660186.8 350163.3 204506.9 629118.9 407031.3 527748.5 1528894.7 138437.4 1138556.7 1808308.9 863370.4 768699.8 590444.1 1472694.1 994277.1 10773202.8 10924799.1 14876941.2 13988064.9 11287643.7 10940873.4 474971.8 1902081 1677524.3 630745.2 2414940.8 795476.7 1169183.6 588202.8 841401.9 555970.3 374675.9 893669.2 1022532.9 787245 765768.1 1529859.8 818177.1 807979.6 666669.5 991239.4 11229230.8 803381.3 4395199.5 739986.9 590657.1 559276.7 630598.9 1658048.6 1546224.8 516310.5 1143622.1 1710266.6 1433025.9 558010.4 0 478918.2 698616.7 831791.9 1232302.8 810145.9 331177.8 1102018.4 4047593.6 14713467.4 15105335.8 16270549.5 15119959.9 15419869.7 9275436.9 890950 801933.3 1182554.5 692388.8 679652.9 665701.9 683061.7 1086164.7 947266.6 896385.2 725613.2 780444.2 897731.9 1867928.6 938772.8 985034.1 1215673.4 649099.8 739857.1 1007982.8 993936 12962974.2 9183267.8 877814.1 1036516.6 1092911.8 1106859.7 931329.1 1348307 1070513.1 867970.5 668621.4 1773205.9 706669 1001405 1019075 1056512 810293.6 787359.5 649199 877270.6 1906933.7 1263646.9 820399.7 14902649.6 10375553.5 14029860.7 13936138.3 11655144.2 11627563 803381.9 504253.9 398586.9 574253.5 599865.3 388498.1 405654 235044.8 1024518.8 910031.9 801532 396195.7 1288124.1 420044.3 464648.7 397459.1 787363.3 378732.6 816939.6 506944.7 11457935.3 11188316.5 416192.2 1171535.5 914322.5 964411.3 288367.7 4809611 396097.8 4831746.9 543744.6 329913.5 0 702182.1 303650 1218099.9 431586.6 450629.4 615500.4 614052.4 603996.4 11562909.2 11170398.5 14771779.3 5339938.5 435.2513_181.3 C03805 Stearoylglycerone phosphate M-H Unique InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N 435.2513 181.3 2 435.2705_180.3 174243.1 581651.1 979108.1 974344.8 520805.7 1005034.9 0 1687960.3 662108.4 1164050.8 1172396.3 1405010.8 853950.4 989032.9 1070136.6 1538828.2 1702331.4 984751.6 1261945.8 1306801.8 1364870.6 772958.2 1211668.6 1307071.7 1216574.1 520799.6 533618 855666.1 1247736.9 799968.9 1160121 2216241.1 1650607.2 4156098.6 2191090.9 2715847.3 4855648.1 1678796.9 529676.3 1086385.1 1153820.5 1372298.2 838286.3 1571956.5 1615900.4 1231950.7 2080408.2 939187.5 723631.6 554908.4 3536008.7 911508.9 139898.5 160896.4 720632.1 1074558 5174531.9 916949.7 1197605.1 2109588.9 1531389.5 2644957.5 1436777.2 1283894.8 1696067.8 913793.4 1290146.7 1096500.3 1372076.1 1457697.9 733528.6 661986.5 1179060.4 1265332.1 444187.7 458765 1106731.9 674051.4 3231939.7 694597.1 1774275.6 420344.3 1474739.1 1414064.4 1458700.2 1202446.8 1526609 1343809.4 2341662.2 1061235.5 1501409.1 1008062.3 1253431.2 1746120 1604948.7 2039994.3 3193490.7 620763.2 466394.2 1149624 1308350 709194.8 584534.3 1217989.1 662433.6 754104.7 1488649.3 1148996.1 1622268.2 4445121.4 1920873.2 819796.1 1388952.8 1665484.3 4036779.1 1487495.5 1617016.8 1690758.5 1188783.1 1171455.8 1426488.3 3672987.1 1177608.5 1036816.6 1221848 4095816.8 1065930.5 1175150.3 872425.5 916028.7 1316209.1 1223969.8 1204495.6 733150.7 858087.3 919602.2 0 519012.6 725198 649537.6 1314050.2 1154112.7 937346.3 1916752 1126531 2495439.3 335588.1 322444.6 960371.6 729818.1 512801.1 730480.3 795783.5 1051069.7 2706244.4 1159628.7 1741561.3 1499822.9 886226.1 2352576.6 987549.6 828104.8 1978324.3 1158798.2 0 1901127.8 1722448.1 815197.4 975717.2 1141517.8 1310599.6 1970803.3 1074642.1 384613.1 339512.6 974752.3 1657047 437239.3 1549483.7 1784893.1 1502558 5291478.6 1684366.9 933012 1615348.8 939943.7 1069736.3 1512149.4 0 1666085.3 951490.3 1116938.4 1037997.8 0 1057167.6 931622.9 601923.1 268476.8 4190756.9 1328033.7 796634.6 655498.6 1201594.4 1180755.6 740731.6 950934.7 2208448.7 1523219.4 1633073.5 877476.3 864407 0 961219.7 1816468 865880.7 3604716.4 980960.9 657482.4 1233515.7 812183.2 688582.8 1341291.6 519511.3 487738.7 1167430.7 3451529 3387927.2 1170535.7 675523.3 894607.2 715706.2 900666.7 838920 1932818.9 0 931745.9 0 1359570.4 1054536.5 1846838.7 1273933.4 1026100.6 1430380.7 557786.1 570361.2 4547188.1 3293093.6 435.2705_180.3 C20587 Paspaline B M_[-0] Unique NA 435.2705 180.3 2 435.2779_278.7 4122729.6 2449478.4 2331876.2 2171363.6 2677078.3 2683288 5279150.9 2757811 1277933.7 3557900.2 3026157.6 2462937.8 2153250.6 2447186.7 5814798.3 2101149.7 2552163.6 4285594.9 3490248.8 1963549.4 2579418.8 1964285.5 5261299.8 3230763.3 2210480.5 4359052.4 5033409.5 3497570.9 2865280.5 1758159 2710734.1 2437599.6 2614483.6 3969342.2 3482230 3401421.8 6033524.4 4386683.6 2783949.4 3737183.4 4504832.9 4606168.2 4360440.4 3092117.1 3282279.8 4062180.5 3271735.9 3551855.1 3902588.3 3842872.3 3606652.1 2302338.2 2639845.5 2146454.3 1846109.8 2773044.8 4991454 4590235.2 3852826.3 3367959.7 2932292 3383007.2 3958345.2 1588266.7 1563976.7 3899951.4 3379765.5 2621283.4 2560460.7 2233672.7 3022034.2 3088103 3242820.4 3611285.4 4256119 2369716 3239920.8 3478671.1 6880004.8 3157658.1 5538611 2043523 4307546.2 3990201.6 4837649.6 2751097.2 3028021.6 3790651.5 4898862.2 3185894.7 4231696 4139049.4 2949452.1 4713203.6 4014053.2 2695585.6 3987620.5 1605644.5 2913590 2433888.2 2798656 2606420.5 1451315.2 4292367 1758223.5 2897771.8 3852444.2 3328643.5 1531572 5103963.4 3603246.8 3542564.6 2476587.3 3443798.6 5076610.3 3489480.4 4417193.9 3324104.1 2111623 2715134.1 3842682.4 3515875 3176021.7 2738614.6 3230543.8 4149002.8 3102190.7 5028444.5 3745005.4 5385503.5 2982358.7 3023023.5 2584317.9 6061759.4 2951786.6 5748750.6 3150003.9 920365 3972436.1 3666242 3709541.1 4763764.5 2512482.9 3675276.6 3472399.9 2342396 2704695.6 2699875.1 2542515.5 1651526.3 1391481.5 2586391 4022391.9 3740363.4 1987444.4 5360323.3 4231618.5 3077326.9 5143787.6 4774829.9 2999763.7 3809217.2 3443664.5 3178013.3 3110890.8 4045493.6 3250467.3 3754600.9 3134569 3915041.3 4695001 3858431.9 2957796.5 2732249.1 3227636.4 3086106.7 4535323.1 3338716.7 2219523 2808715.2 2580528.3 4561017.8 2442146 2820434.2 947615.9 3525955.5 4130758.4 5182517.7 1867443.5 3507435.9 3690666.1 5041632.6 2985957 4758589.7 4241849.7 5480194.4 3766242.2 793237.4 1659059.8 2458118.3 1867342 2823494.9 3124159.8 2847092.7 1642584.9 3377900.2 3370705.7 3982125.8 3131559.5 4186284.7 3827563.1 3483575.4 3758167.1 3748316.7 4061119.5 3773027.2 3323368.8 3084900.9 3822669.5 3389249.9 8817984.5 2506834.1 2884317.4 3411908.8 3138600.9 3187527.9 2413671.8 2315858.6 3714738.8 2814866.8 3999995.1 2547424.3 3846976.7 3060020 1353525.9 2872026 5182178.1 3739728.1 2699437.7 3267274.2 2968622.4 3810617.4 5025927 2323009.6 4216133.2 2005598.8 3803069.2 435.2779_278.7 C08309 NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole 2M-H Unique InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 435.2779 278.7 4 435.2963_204.5 991602.1 609528.7 126719.5 990788.3 193139.6 571628.9 471200.2 423187.3 661503.6 370443.9 338778.6 183209.1 248239.2 520789.2 184910.7 410879.4 105688.4 320601.4 1244804.7 262344.7 265518.6 150820.8 320244 239762.1 598190.3 107922.5 969185.2 160272.3 378938 1159454.9 327019.8 959639.4 3073475.2 449876.7 204156.5 180208.2 425671 661412.9 204198.4 455565.3 243143.4 108460.3 118213.5 195701.8 226675.7 248115.8 285591.1 443839.3 243541.5 211494.5 1144822.4 0 207538.6 134327.3 0 0 874564.1 916434.7 515302.2 363707.4 22222.1 654451.6 65704.7 1318886.9 438565.6 262802.4 84366.1 1308141.2 254698.3 268807 254964.3 1384136.1 438751.9 518041.5 0 137552.7 230679 536305.3 220379.6 148754.4 456808.1 73505.2 114448.3 1022124 757879 0 66330.6 586223.3 499895.7 547427.9 1545176 1032344.2 259915.7 1265207.1 205201.4 540883.7 0 482221.3 536538.5 221562.4 519197.5 0 703848.6 1435705.6 838229.1 121408.1 137130.8 501775.9 453952.7 390543.1 1096664.2 371113.2 431522.2 409027.2 247034.6 1843458.1 191506.8 33458 350744.5 158203.7 638792.8 514159.8 183851.7 472961.9 34189.6 144742.9 857495 442712.1 768853.6 62458.3 430178.9 51508.2 0 894900.2 245449 390316.4 978642 0 734884.7 513927.9 407409.7 644623.2 242571.5 0 340927.8 57436.3 408504.1 377590.5 279708.4 264814.9 577188.5 293848.2 461357.5 258297.1 752569.5 600454.6 409239.8 219540.6 76985.8 257170 263538.4 255728.4 693579.2 274192.6 195644.7 465276.5 196366.7 175346.9 173770 637666.9 375876.1 572708.4 840599.7 143639.5 1928685.4 652475.3 481090.9 403821.2 204182 260815.9 243195.2 211419 169859.4 159567.7 96971.8 164670.4 409100.1 136918 352774.1 190359.3 335728.2 450467.6 155710.9 1543740 643008.1 594746.6 159009.2 0 2613578.7 384560 116221.4 256875.4 317830.5 1221231.1 0 769849.3 369934.7 319079.8 833959.8 245878.1 523116.2 827703.8 227656.5 906954.9 617539 662049.6 0 500622.6 911043.4 11089.5 355494.3 231044.9 181736.4 214030.7 213629.9 26464.6 0 247937.3 516402.9 365867.4 113393 0 825381.4 692664.9 0 112205 0 136090.8 1426204.8 181596.4 546982 1910211.3 682170.7 0 253928.1 208181 781536.1 435.2963_204.5 - - - - - 435.2963 204.5 4 435.2963_255.2 394527.7 1202712 392620.5 416176.4 282435 672242.5 500038.1 693016.7 1003063.7 169498.3 971162.6 960758.5 527895.6 719344.3 510694.4 708714.1 541646.2 246159.9 1207447.7 381570 604112.3 753084.2 417071 448161.2 1117337.7 1174704.8 2428378.9 1208422.5 1320571.9 1902873.8 412078.4 1904731.1 0 1247013.9 873103 543870.2 0 1319614.7 656754.1 927344.6 221572.5 434195.4 663363.7 630954.9 970252.2 647862.9 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456557.6 923121.9 1943453.7 415590.6 2007956 416568.7 547643 724570 768207.9 1103960.7 484024.3 754609.3 861365.7 0 577396.9 519830.1 1279890.7 625538.1 605786.3 337382.1 476941.5 578973.6 363321.6 471044.4 949006 1280144.1 449236.3 965426 1886783.4 267513.7 1341963.3 937226.8 1188461.5 692821.1 517534.9 822335.3 0 0 324780.3 393621 513579.1 511986.4 1193799.4 667933.1 693408 1068968 876105.2 760872 1022192 1077540.2 776318.7 897153.2 866350 859759.1 839991 971789.4 829739.8 893504 1293967.3 805740.5 758503.1 877830 715829.5 720977.1 676443.1 706401.4 777919.3 1162965.4 693116.1 1102749.2 3760711.9 773050.5 806237.9 0 588706.2 354668.5 1003885.9 622331.4 746874.7 315695.2 492288.8 1479676.7 0 350946.9 260829.6 426477.9 435.2963_255.2 - - - - - 435.2963 255.2 4 435.3113_194.1 543313.5 1261807.6 0 177975.1 715082.8 1707650.8 863961.8 463319.5 363540.8 649266.7 316508.5 1471380 191151.9 307739.1 992365.5 1306830.4 103411.4 466019.3 331844.3 446858.2 626158.7 785151.3 907432.3 2179479.3 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256118.4 0 0 0 0 80646.4 90094.9 745142.8 163441 119998.2 71972.4 336487.6 162716.3 12905.8 0 0 150147.5 0 648531.9 1039564 222090.8 56714.4 129457.8 622537.1 0 0 0 63723.2 73708.8 146239.7 199370.5 42717.3 0 113942.9 464207.1 76615.7 469790.4 0 109933.4 26139.8 73586.8 377241.1 0 0 121740.8 193159 0 0 0 0 0 0 0 0 0 0 199189 117892.5 119208.1 0 219828.5 0 0 0 0 0 176701.9 105971.1 122037.3 321729.6 0 148432.4 0 0 265514.6 0 128580.4 0 435999.4 138310 129739 0 0 139478.5 406821 99865.4 0 0 0 179412.9 0 0 1413355.1 344614.6 0 91589.4 0 0 0 0 0 0 0 0 71861.6 85171.7 46476.7 872509.8 0 132827.6 0 359835.1 0 605947.4 0 0 28499.3 413662.4 0 44871.6 0 166355.5 108948.9 779322.4 321106.4 50599.1 116280.4 123000.4 0 781326 40991 0 197147 47680.6 278745.2 444 0 0 74562.6 41858 503365.9 0 0 89625.1 0 0 0 0 0 0 0 0 0 0 184874.2 0 0 43548.7 0 149712.9 0 360343.8 97366.4 60823.3 1006681 54814.5 77722.8 0 0 0 87160.5 152232.1 0 0 0 0 0 0 51404 590946.7 0 0 0 89993.6 310121.6 0 96991.8 129712.8 0 0 188520.3 0 0 0 0 0 0 0 706194.4 0 0 0 0 0 158503.6 0 0 0 282105.4 0 0 562612 0 0 23065.2 1899.9 275177.8 0 0 222030.1 0 320085.3 0 0 0 0 542300.9 79476.7 0 0 58328.3 0 0 0 0 0 59016.8 461162.2 0 0 0 193359.2 812358.7 0 0 0 0 435.334_190.5 - - - - - 435.334 190.5 4 435.3478_288.7 200875.5 240104 1918398.8 1892810.9 0 1235388.7 140597 12333.8 142179.9 291236.7 139667.9 407366.9 0 0 242395.6 75707 0 0 1920442.4 0 0 349347.4 51944.4 0 0 1760011.1 1637958.2 491530.1 199353.8 62189.5 202705.4 750810.4 254693.9 391171.5 0 141890.5 0 0 1435654.5 203629.2 167507.4 148845.6 179460 0 467525.1 312154.7 416764.8 591919.5 1868870.7 1639324.6 300200.7 157261.1 1689911.3 2014134.1 377824.6 238554.3 381468 382107.3 191508.6 230858.8 296039.3 1022351 302437.4 278156.7 71107.9 115700.1 946651.1 391773.9 336358 275876.4 202139.8 263951.2 159894.6 0 1963173.8 2579099.4 154434.5 208914.5 407207.6 1969969.2 83051.6 152857.6 268235.5 218099.3 1014349.2 439552.9 1395528.9 147292.2 379549.5 187553.7 114348.3 0 124630.5 530852.6 487235.1 425227.8 484067.8 1895077.9 1675287.6 271173.7 229679.1 2039374.2 2102841.7 304763.2 176475.4 110967.8 208578.1 301331.4 716969.6 418431.6 310498.4 292826.6 528641.3 660769.8 988564.1 338328.6 481006.1 404495 304900.9 626588.5 83784.3 563323.1 219125.2 2296085.2 214112.2 219683.4 1001081.5 209510.4 713580.2 239261.8 254636.1 331639.2 184662.4 356960.4 323136.3 234309.1 165384.4 0 651175 517656.1 435244 544639 194204.2 0 503023.3 255905.8 2387749.3 2428333.5 360756.1 211904.2 869675.1 1231970.5 288034.9 188395.2 566121.4 140484.4 209353 229182.4 220680 145251.6 399982.9 448213.9 330686.9 748105.3 265444.3 199365.2 259885.2 178728.1 1788660.9 0 134057.1 122714.3 350477 1267147.2 1286822 0 239979 421939.2 251188.7 255713.8 1358509.7 0 460496.7 2041879.7 125085.3 161795.8 0 489654.7 0 0 273527.8 0 267279.6 869164.8 0 0 2802099.7 2512016.5 151437.9 78515.7 1349676 1236910.4 0 489784.9 264150.8 0 42203.7 737929.8 52819 776386.2 0 787491.7 599259.8 0 0 609397.3 256525 0 0 187823.4 315551.1 953363.5 1095326.8 1330289.2 907994.5 0 0 0 0 0 54285.6 230264.7 0 0 0 232709.4 458958.3 158179.6 0 129162.4 0 0 2592061.1 2086467.6 1799453.7 0 240603.9 435.3478_288.7 C05446 3alpha7alpha12alpha26-Tetrahydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha26-tetraol;5beta-Cholestane-3alpha7alpha12alpha26-tetrol M-H Unique InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N 435.3478 288.7 3 435.4887_19.1 1375542 299567.5 355189.4 313995.3 343680.9 471211 369820.6 1308947.3 430126.5 403535.5 1028784.7 517189.6 649868.7 4018612.6 1206801.3 432352.5 491649 476955.9 424422.7 510745.9 559651.7 373337.5 378083.4 485257.6 427446.3 348687.1 340190.6 370759.8 717536.7 433319.9 388562.1 296181.8 492391.8 407730.8 468317.8 355819.7 371867.2 455686.6 444865.7 428949.8 395779.3 414903.2 367978.7 353836.2 303810.1 439029.1 420981.5 374977.6 357813.5 354399.6 156693.6 0 0 0 3090952.2 337749.9 478328.8 421400.4 418171.4 314904.2 479264.9 411738.9 394059.8 323779.7 456944.7 309452 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1750893.4 1549575 1909078.6 1647860.8 1527851.7 1635970 1735610.2 1475564.1 1512498.6 1781020.6 1328720.5 1211752.8 1513407.5 1506418.2 1583663.6 1617920.9 1649471.5 1663221.5 1619839.2 1632875.1 1722044 1590090.5 1983912.7 1869786.4 1065323.1 1869802.6 1776963.2 1773647 1706976.2 1567098.7 1762650.5 1794065.7 1852609.1 2149065.2 1849229 1579726.6 1457358.7 1657984.9 1746331 1324942.9 1434248.7 1249051.6 1407883.7 1394924.8 1441012.8 1514076.8 1551157.1 1510458.9 1637579.8 1506937.7 1583266.5 1732139.4 1704367.1 1754802.8 1960465.5 1595332.4 1529716.9 1561636 1649895.7 1597472.8 1882595 2101743.3 1492093.9 1802634.6 1763272.6 1694446.4 1787609.7 1802859.2 1691018.4 1791426 1769872.3 1591671 1924217.3 2117251.2 1785179 1909139.9 1957797.1 1794987.4 1797208.7 1702261.6 1896198.9 1866425.4 1883853.9 2149850.3 1718569.2 1478850.9 1392500.4 1448250.8 1444470.7 1542681.3 1474861.6 1625557.2 1840842.9 1734453.4 2187965.7 1859864.8 1321392.9 1628502.4 1666099.8 1778066 1744151.9 1825731.5 1761958.5 1922637.3 1880043.5 1928968.7 1743296.5 1628536.8 1705771.7 1873875.4 1768629.5 1769974.5 1882636.6 1763737.9 1945475.9 1944204.5 1481900.3 1547656.2 1850118.1 1889817.6 1784368.9 1152288.2 1211725.6 1733395.9 1915842.2 1480886 1862252.4 1818719.5 1707762.2 1812680.3 1775977.6 1754500.2 436.0807_196 C00916 Cephalosporin C M+Na-2H Unique InChIKey=HOKIDJSKDBPKTQ-BCOFYKHONA-N 436.0807 196 4 436.1492_43 1312487.1 0 0 388649.6 3344940.5 2311736.9 2457898.5 2338169.7 5330172.3 3506979.3 5363986.2 5274959.6 2448155.7 4653235.3 3787735.5 3797657.5 3613148.2 4080950.8 4611373.9 2554535.1 2747402.7 4274854.7 2288322.3 5306631.2 1035551 1048010.2 903188.1 3220917.5 3895296.1 5097159.8 4031527.6 2115361 2635165.8 2514251.5 9163253.2 2412531.2 6014256.1 1160292.4 7596180.3 3754187.4 4132737.2 6750103.4 3604364 2842131.8 3717106.4 2786568.9 4500937.1 7136382.5 621817.4 448123.8 663988 0 0 0 5563350.4 1376161.3 4615398.2 4411636.7 3352745.9 2741932.8 4681685.9 3733710 1065503.5 5647737.8 5482317.2 3687271.1 4475358.6 2370813 2829086.3 1020541.2 3734274.7 3237112.8 5567749.5 1281058.4 0 0 2986491.7 5862749.4 2579927.5 2083840.2 8104424 2019455.3 1912582.3 1620259.3 3917629.1 4936711.6 3333339.7 1805565.4 3604920.4 882524.1 5346943.6 7818518.9 3481789.7 1409274.1 1862924.2 3202303.1 1623861.8 0 588258.3 0 0 686262.3 567139.2 3410795.4 5406761.8 5022991.5 2921484.5 1989474 2512503.6 3952529 1574771.3 6066573.3 1576108.7 2845827.7 7990702.5 1586467.7 4266151.9 3924997.8 2239469.9 2247689.4 2351189.8 4373269.5 4791991.3 0 2060147.3 1602388.6 4276114.4 4035428.8 6202596.2 3789271.5 4410198 6016093.9 5345136 7480656.6 4126334.9 4911980.5 2714796.3 1351835 2235496.8 2791571.9 5759868.7 2005623.8 1920825.8 4327804.8 6898530.9 1552026.5 642764.4 379213.4 0 312142.2 555705.1 801693.8 1524378.4 2756953.1 4525605.5 3076037.1 3019890 4618206.5 3143133.1 2048064.4 5266993.8 4588111.8 741614.8 1903772.5 5338897.3 7199974.5 2127140.4 5900204 2885314.8 2973935.8 1601338.5 3494660.3 4612749.1 968008 860894.6 6023382.6 1054659.2 2347879 3038314.9 5025312.4 3099397.9 4269444.7 6644586.4 6661514.8 5558832.1 5751330.8 4501944 5188531.6 2472915 3467690.7 4991920.3 4917599 3955427.8 5897252.7 2891325.8 4670821.2 985987.8 1272555.6 587123.3 1091884.6 1034559.9 890264.3 1824574.7 5989744.2 6319635.4 2075468.8 3507591.1 2952359.4 3702492.3 1172766.6 4834293.2 4608631.2 2928250.4 4234783.2 1045167.1 3912857.4 4622105.3 5306788.9 2183135.1 5682587.4 7324350.1 3553598.4 1250481.7 941604.9 5263700.9 5572176 5942914.2 1096693.1 2505468 4427631.2 5087822.7 4564736.9 3013529 2504632.6 0 3954552.4 3066189.5 7458674.5 928792.2 3027309.7 2328249.9 5255243.8 6696459.9 1086343.9 1136131.4 1454451 2035129.8 436.1492_43 C17869 Sanggenon A M_[-0] Unique NA 436.1492 43 2 436.1798_113.3 0 0 62594.2 0 79663.6 286583 242167.5 101633.4 0 0 0 0 45719.4 129955.6 179402.8 0 0 161886.7 0 0 0 0 167043.1 0 113709.8 0 44749.4 188603.9 51470.1 0 0 66251.5 0 0 303326.1 61440.7 0 223446.9 284932.2 151390.6 73264.1 0 131428 0 0 266590.2 0 173707.6 83529.7 70769.1 0 30950.6 76239.5 99140.8 155279.9 171969.7 133270.1 127516.4 0 0 0 0 125959 197471.7 0 0 0 0 0 0 0 0 126080.8 161881.1 125438.9 0 0 185035 0 87977.7 0 94238.4 99997.4 137574.7 0 0 60259.2 92608.6 0 0 468866.5 0 324674.5 127969 133602.9 0 0 64533.8 0 0 0 94446.9 0 0 0 0 0 0 0 0 0 225566.8 95567.7 0 0 122067.7 0 96732.7 0 0 0 168504.5 0 58529.1 0 68824.1 0 0 0 0 0 367732.6 83951.4 328495.2 0 0 0 0 0 0 0 154541.6 0 0 0 0 81144.9 108703.3 89811 29677.8 20528.1 55672.9 0 0 114237.2 138437 0 242605.9 156521.3 0 0 134798.9 0 0 0 444018.4 45128.9 172807.1 0 0 0 0 0 72472.3 76884.7 138216.1 0 0 0 233923.5 0 199728.2 168737 119622.9 0 342913.8 0 0 0 109321.7 117928.3 198471.4 0 0 0 237618 95231.6 116691.8 72290.5 48270 86309.6 84322.5 0 0 217946.6 0 0 0 191452.6 0 0 0 0 0 0 0 228196 0 0 215288.9 0 0 70247.2 79773.6 0 220252.1 0 64759.7 128441.8 0 0 0 0 81238.1 0 0 0 265919.8 77122.8 0 150859.2 0 0 89730.5 85810.2 108577.8 457431.9 436.1798_113.3 C11092 Azocyclotin M-H Unique NA 436.1798 113.3 3 436.2444_178.7 489251.1 1140632.2 1464461.8 1417225 1118036.1 1650674.4 1382375.6 1490148.7 1091600.3 1418840.7 1884146.5 1617751.8 1201571.6 1476364.6 873799.7 1651729.4 2247122.6 1715468.3 1712654.4 1681010.8 1699315.9 1308139.9 1622404.5 1512302.9 1670457.5 1001198.7 1033272.3 1382203.5 1703488.6 1915014.3 1061117.9 2557098 3132631.1 4656931.3 2027455.2 3706918.6 4583983.9 1991690.1 1130464.3 1650943.8 1518078.3 1439345.3 1260352.7 2247131.4 2315486.4 1839285 2379005.5 1709544.1 1252539.2 1241536.3 1225069.6 1198965.9 518164.2 346452.5 1014313.4 1237275.4 4819644.1 1126687.8 1297641.9 1643023.6 1568061.4 2691835.4 1249614 1629889.4 1914366.3 1437733.1 1424799.1 1873377.1 1668808.5 1684899.9 1373992.8 1258366.2 1945050 1671587.8 711059 813906.5 1534775.7 978727 3282708.5 1118151.9 1246076.5 1220543.2 1981210.3 2019828.5 1976568.4 1701286.3 2101185.6 1794961.9 2315967.9 1800626.6 2240008.3 1981131.1 2654187.3 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2023695 2247785.8 2265572.1 786678.7 888721 1075536.1 397693.3 287024.7 392734.1 1922906.8 2854634.3 1978480 2765240.3 2908468.8 2378255.4 2154420 559801.8 1096823.3 1208165.1 1810052.1 1016945.8 989206.2 2199140.4 1350210.8 1010726.9 1395780 2008158.7 1738823 1899271.5 291703 475021.9 1065285.8 2421087.5 2613230.2 1815072.6 2535172.6 923374.5 2670371.8 2210521.3 1859511 1792816.7 1766336.8 1395312 1011877.8 2518247.5 1210454.5 2313527.2 1710785.6 2249645.5 929671.1 1462517.7 2384654.8 686250.4 548897.6 880096 875495.8 325558.7 400709 2815566 2098633.4 1754578.2 1715084.7 1635332.8 1730185.6 2867538.2 786944.9 1027424.1 1485333.3 2794258 3539534.9 962844.4 1746531.3 1442053.1 937579.2 1223618.5 1673133 3053920.4 1670388.4 685065.8 1322886.1 1718674.6 1718807.4 1885789.6 1915848.5 1484398.1 618198.1 2157575.2 2290449.9 1154247.7 1704266.6 2170759.4 2037586.6 1275908.8 1828946.4 1580405.5 1638167.6 1003951.9 1568577.8 1127076.9 2266530.4 2244569.8 597757.5 383173.2 777111.6 1513245.3 1142525.9 791746.6 1994570.4 2191687.7 2977605.5 1769169 2400559.5 2453380.4 1404193.4 2367785.5 1385125.7 947675.2 2452868.5 1751745.4 1581909.2 2500477.2 3115284.7 1137023.3 800405.5 2401810.2 1907069.6 2517940.8 1483390.1 1028899.7 791478.9 1695892.6 2144203.8 1394389.3 1383620.3 3126333.2 2456095.3 1073287.9 914542.7 768937.7 1214309.4 844889.9 704688.7 715835.6 1358313.6 1381527.7 447304.2 799147.6 1104988.9 1042955.3 2124397.2 1236359.4 571959.1 532520.9 1009971.5 783443.3 451075 606584.3 1446628.2 1187560.1 1370717.5 2087261 1778513.1 3155084.1 1936306.3 2394048.4 914567.7 1566343.2 906964.7 2091727.2 2114444 2616325.5 2500590 1398988.9 825236.6 2543173.7 2097129.2 1511979.2 764115.5 741365.4 2239687.8 944842.1 3041760.7 1933195.7 288685.6 1645584.9 2091947.6 2397733.7 2117746 2040814.9 1450364.4 1293976.4 1470706.6 1453837.7 1081149.5 1486109.1 994721.3 1040681.3 1701442.1 572421.6 386989.2 659870.3 1709130.2 436.8445_118.2 - - - - - 436.8445 118.2 4 436.8514_21.8 2058776.7 2422188.2 1561639.1 2131738.1 3241826.1 4036238.4 4647977.3 2992906.2 3464353.6 3344153.3 2428849.7 3585378.5 3538960.1 2920497.3 3375332.4 2727103.5 3292600.3 2840260.1 2883131.1 3986718.4 4868821.3 4625888.8 3327085.1 3598935 3575338.3 750953.9 1614852.6 1996026.1 5266455.7 2818486 3658369.8 2696515.8 2352779.9 3625072.4 2610862.3 3226605.8 2647486 4324121.4 3321166.5 3150133.2 3027248.4 3112347 3042345.4 3006057.1 3072210.9 3497951 3671579 3336211.1 739005.5 1383070 1590036.8 838400.1 1721162.4 1877970.4 3205248.7 2643181.6 3463337.4 2943258.1 2878108.8 2746284.1 4036879 2335563.8 3261320.7 2837895.9 4174125.6 3961111.4 3961035.5 3020947.8 4213146.1 3771891.2 2504267.9 2883263.6 3548603.1 4321865.3 1298013.5 1030484.4 3138505.6 4327190.6 3716365.2 4142197.1 3108014 4388305.7 4410928.4 3084160 3867296.9 3578045.6 2881931 4260644.7 2871266.2 3551703.9 3911911.8 2762068.8 2482741.4 3941955.9 2744454.1 3628587 3189321.2 2094395.9 1634858.8 426717.7 917297.2 1950269.3 1173714.9 3966188.6 4097440.3 3694799.1 3971669.3 3364251.9 4029338.2 3665099.7 3856121.7 3319675.4 4381886 3827456.6 2967903.4 3293388.2 3013911.7 2729662 2683718.3 3331426.9 3338276.8 3413622.5 3124773.8 1555402 3464976.6 3480828.6 2742657.1 3223095.3 2389825.2 3346828.9 3066028.6 2592033.9 3566705.1 3809113 3270943 2862504.9 3419283.1 826668.3 3521465.8 3135305.3 3714681 3520343.5 2923411.9 3082717.5 4003566.6 4446693.4 1512044.5 2066791.1 4038962.8 1338622.5 1649816.7 790653.6 3390572.6 2204249.7 2619575.3 2395225 2845569.1 2706800.5 1872463 3466010.1 2916016.9 4052731.1 2278016.7 2863459.7 3086831.4 3271671.9 3160780.9 3046892.7 3480357.7 4435166.9 2943516.2 3269440.1 3374956.4 2214999.4 1044030.9 3058226.3 2782387.7 4645902 3827906.2 4515210.3 3617052.4 3846557.3 3417285.1 3269283 2998739.7 3785141.7 3772059.2 3572607.7 3827984.8 3251427.6 3555608.2 4352744.8 3504432.6 3827502.8 3476959.1 4596790 1629487.7 1175417.7 1525266.8 1631810.8 1073696.4 1352859.3 3994718.3 3252739.2 3704558.7 2839983.4 3291380.7 3726114.9 4481215 2709842.2 3567148.7 4483703.5 4448029 4353803.1 3865722.6 3660016.8 3778468.3 3923514.6 3190247.4 3901432.7 3250585 4830163.7 1618824.4 1835142.6 3280350 3895598.2 3999774.5 2979775.4 2914543 3571386.7 3419036.7 2893565.3 2439004.9 2553521 2245381.7 3045774.2 2848896.3 3384845.7 2134201.8 3842144.8 3038275.6 3212872.5 2923023.7 1852799.1 952561.4 865415.6 2553413.4 436.8514_21.8 - - - - - 436.8514 21.8 4 436.8594_24.9 2464963.8 1752066.2 1385719.4 1101292.3 4039537.6 4109801.6 4153780.7 3537977.5 3903595.7 3399528.7 3877349 5095074.6 4395655 4624190 4280996.5 4261076.1 5345802.5 3676560.8 3590566.1 4537467.5 4901570.5 4522422.6 4572741.5 4151902.2 4655842 1736486.5 1543387.2 3069042.8 4276882.8 4112003.5 4100251.8 3498386.2 4483851.6 4563767.2 3542863.2 4113212.6 4120680.3 5119052.8 3905356.9 5569016 5629417 4324289 4050122.1 4896829.3 3527146.7 4420614.6 4338941.6 3923632.3 2313610.9 1733737.5 1915899 724069.7 1915009.2 1671636.7 3765202.6 4400402.3 4455742.6 4691323.2 4978245.8 3622971.2 4254954 3187771.7 3905070.8 4526678.5 4212321.3 4027554.9 4270901.3 4629376.9 4301502.7 3958578.4 3698862.5 3617999.2 4324426.2 3938492.5 1367233.8 1615863.2 4578925 4061201.6 3879651.2 4276321 4839154.7 4732808.8 3884612.1 5127241.1 5308324.9 4169408 3923311.6 4035277.9 4442905.7 4535240.1 4165548.8 4810817.4 3300930.8 4752255 4451555.6 4329560.2 4088044.6 1804193.2 1994904.2 1037236.2 1440331.2 1725301.8 2016184.3 4299747.2 4827921 4350524.5 4303467.4 4128714 4525056.8 3982083.2 4243898.4 3907827.1 4464608.5 4090692.9 3788844.8 4518874.8 4464729.7 4587592.5 4290770.8 4292741.5 4399215.4 4238308.4 4253836.1 2189191 4690331.9 4776653.6 2308248.1 4922029.6 4715061.9 4283979 4665771.9 4418546.2 4329056.6 3914201.3 4203265.9 4068770.5 4359336.4 1205189.3 4390476.6 4546883.6 4346813.1 4728618.7 3940331.7 4540314.1 4187774.9 4169985.3 1829850.3 1936569.6 1645698.9 1163658 2262810 2408368.8 3635453.1 5182781.2 2075840.5 4656954.3 4649024.8 4379395.3 4113843.5 4390961 4087147.1 4331869 4026924.5 4735686.5 3755225.9 2297362.7 4385135.2 5083219.9 4428532.5 5258585.6 4123892.7 4638648 4639452.5 1695635.2 2224869.8 3864708.3 4470659.2 3962776.3 4331374.9 4262237.5 4433603.1 4266195.6 4338647.2 4329497.5 4484142.6 3954285 4724577.9 3402926.3 4566550.9 4991564.8 4435941 5078911.5 3427711.6 3874703.5 4460946.5 4695104.3 1508629.3 1363517.7 769751.4 808142.1 2039524.2 2093061.8 4693123.1 4369873 4086263.6 4226876.8 3463306.1 4175444.1 4549893.8 4375820.3 4456334.4 4822800.4 4145849.7 4185651.7 4068921.6 4823502.9 4430663.8 4198796.9 4431972.6 4777900.6 3998518.5 4413349.4 1763944.5 1998548.2 4520226.8 4333360.6 3913011.2 4463391.7 4886908.2 4348352.9 4132575.5 2718063.6 4759340.3 4723237.1 824915 4885097.4 4342527.9 4141268.6 4875358.5 4286013.6 4765882 4402597.8 4464985.5 2149533.7 1731522.1 1577440.6 4707223.6 436.8594_24.9 - - - - - 436.8594 24.9 4 436.8801_139.8 199001.1 206499.9 300629.2 224431.2 143620.6 192257.7 129569.7 296964.1 135443.7 239452.5 266064.8 429797.8 256273.1 405630.1 183884.5 218834.4 330485.9 393636.3 313404.5 408471.7 322605.7 366273.9 249315.7 181262.4 429866 209177.3 180617.2 379734.1 268369.2 223241.3 210007.1 300960.8 200654.2 156953.4 193086.1 355455.4 185901.2 462548.3 483391.5 231099.5 478348.4 264569.2 282138.8 493990.1 502601.6 251943 465740.2 484672.4 235461 0 136658.6 0 158154.8 185147.9 209080.4 381458.5 406117.9 186757.2 228572.9 321612.9 405809.6 448075.2 239323.4 97290 401400.9 181829.8 226859 92013.8 332228.6 342223.2 180567.8 411408.6 309584.7 329383.1 187912.4 190321.8 247656.6 219150.4 108808.7 340309.8 281469.4 249050.1 102637.3 426576.1 420879.5 187657.1 342305.5 481405.7 433967.2 315112.6 366942.1 414923.9 269837.5 569460.8 229782.4 396438.3 257000.1 298275.2 178289.2 185482.2 0 227627.7 194769.1 304606.1 178362.8 348434.8 198889.5 406614.7 314497.8 159112.7 377315.7 179279.8 472142.4 440572.6 429090.2 229437.2 334479.6 424619.7 220768.9 261910.3 444775.2 367442.3 478332.4 0 410072.4 366801.5 312477.2 178908.3 352027.5 355720.4 272908.6 534362.7 384430.4 195541.6 368006.1 272255.6 203298.9 68505.3 363612.8 190881.8 172355.9 304238.6 347346.7 64132.7 418122.1 292083.8 245084.4 141633.9 127141.4 222776.8 217914.5 113977 268501.6 321105 263043.5 307843 515507.2 391827.2 305173.6 324431.9 346095.9 421374.3 189201.6 338079.7 472121.7 186558.2 151886.2 364650.2 325446.8 197048.2 211506.9 481574.8 298961.1 186026.3 226978.4 408618.8 490301.6 261947.9 472501.6 362665 156760.9 496807.8 285815.4 242825.8 349929.2 346829.4 162032.6 187522.5 111401 195166.5 168276.8 292811.6 202745.5 354811.7 439357.6 388573.6 163127.5 222579 114508.3 159790.1 165789.7 157292 513305.6 272907.2 358365.1 365298.5 239072.3 335914.7 422328.5 193286.6 430861.5 325306 325786.7 464175.6 419603 346944.6 235993.6 501042.5 270104.9 205779.9 430814.9 464208.6 225256.9 130763.3 341016 294303.2 384399.4 224904.2 133514.1 176522.5 250182.8 286464.7 160186 457425.8 303326.9 462043.8 127320.9 170416.7 233518.8 153161.9 211613.9 360089.4 313818.1 202519.9 173940.1 177156.1 369675.3 436.8801_139.8 C11744 Salvarsan;Arsphenamine M-H Unique NA 436.8801 139.8 3 436.9679_19.2 0 0 0 0 58948.3 108429 0 420018.5 154090.6 0 141845.7 171358.3 161979.9 446077.7 1743525.3 1047285.4 422919.9 494873.5 715850.3 419223 151887.3 424486.4 0 123404.4 652131 0 0 327628.7 0 448094.9 180887.2 966017 147824.1 804020.5 0 235903.4 323273 108020.4 81598.3 89598.6 465198.9 0 547216.3 1008497.9 338812.9 0 94417.5 95871.9 0 447857 0 0 0 0 164355.9 1053360.8 150545.6 129628.4 165902.4 132134.3 255904.9 133223.4 0 939831.9 1234346.7 446945.7 0 658415.1 271923.6 0 478028.2 131643.1 479580.6 0 0 0 146138 151018.6 105347.2 137884.3 430085.2 115957 148653.9 564513.3 325368 0 177241.6 390771.7 930199.9 1168986.1 127864.7 174546.5 128533.1 0 1183135.8 478909.4 110989.3 0 0 0 0 0 0 450169.3 591390.6 27437.4 535608 435350.2 16337.6 0 1207780.4 0 335459.8 440866.5 667980.2 28606.1 103908.5 277060.9 265991.9 660462.9 1147947.5 0 512786.8 0 488118.1 0 18363.6 145722.3 1099483.8 1214129 413530.1 0 83353.3 32711.7 55696.2 509935.5 420219.9 0 26007.7 715279.5 302113.7 469358.4 9615.9 266163.1 222694.1 0 0 0 0 0 0 256781 848110.8 901090.3 619554.2 0 429377.9 0 391637.5 314324.7 1069883.4 427666.1 411501.6 67705.3 89109.6 12426.6 61264 195959.2 841154.4 613129.5 49862.6 56719.8 66902.2 37437.4 14692.2 67582 922796.1 940858.1 0 0 0 82556.3 385420.1 396685.4 1255839 767803.2 319382.5 33334.2 0 67521.5 688256.6 63471.7 884908.1 24592.8 449413.3 319543.4 734603 0 0 0 0 0 351675.1 789184.4 975726.6 97422.9 116031.1 99496.3 661421 344961 625657 323984 0 97855.8 0 586742.8 370963.9 0 265927.2 149734.3 126273.3 465069.4 0 0 0 1570612.2 990851.4 85581.4 336203.9 287390.1 93664.1 374023.4 94728.9 905788.6 0 116032.4 0 105910.4 0 164744.8 66095.7 0 678849.8 0 0 0 496706.7 436.9679_19.2 - - - - - 436.9679 19.2 4 437.0538_42.8 266530.5 3757987.9 1027375.9 637595.5 0 11684144.4 4048061.7 0 0 0 461065.3 949469.5 30170321.3 0 1888889.9 0 0 0 0 0 0 7647450.9 3586099.4 4360999.6 0 1333420.4 1066153 0 6909311.6 349972 0 83804.2 0 0 0 0 4432726.4 0 626234.8 53071319.2 0 1120274.5 2101627.4 0 0 15299616.6 0 779784.1 1144918.4 1005137.1 5768836 3319218.7 380781.5 403190 0 46991265.9 7873852.8 8088321 2432212 0 0 23228 37003739.8 0 0 0 18819649.2 0 2037492.7 0 0 0 54548.2 14474660.1 560916.8 533090.9 0 127007.6 0 721930.5 0 597724.1 380909.3 0 0 18070181.3 0 395270.6 0 0 6903462.6 0 5801143.4 15410117.9 0 0 0 629896.3 343745.1 3714990.4 14337062.6 2369271 1714025.1 200489.9 0 0 0 0 923021.9 0 1727064.8 8055753.2 1722884.8 74947.9 0 0 0 4194800.3 34557.5 0 0 5228507.6 0 1606826.3 0 13069698.4 461080.3 0 0 0 1437392.9 20039143.6 4934475.8 10402479.1 760030.8 18029039.6 0 0 0 1491924.1 0 0 0 3780122.7 0 10570982.9 2064493.8 1657555.9 11191252.7 13895925.2 1599900.4 2757375.5 2021550.5 72826.1 1778029.4 0 0 4726316.8 3365922.4 3583458.6 0 0 0 1502592 1061421.1 35115571.5 67388.4 109041.1 22271245 0 1126638.6 0 0 872921.9 2005133.1 0 0 3682285.6 7924328.2 644986.2 25818329.6 22026156 1058700.4 0 7272237.6 821169.2 1299891.5 0 6482604.5 0 0 581431.3 3887404.2 8741105.8 753953.7 309124.4 2849355.6 2883957.7 15880891.1 15298643.1 3065725.2 2873029.9 3505091.7 2661967.1 4997946.8 3709697.8 1323426.4 0 280895.8 0 0 0 26992825.9 1068883 2005017.9 14140720.5 0 0 1526138.4 5278231.8 0 1373158.3 2672983.3 2707031.1 1667650.3 3092285.7 0 1691796.9 0 0 0 0 2736865.3 0 0 14519121.8 22974119 3170779.2 0 0 1545419.4 1813546.9 0 2875468.9 2854966.1 15135379.2 951779.9 437.0538_42.8 C04352;C13110 (R)-4-Phosphopantothenoyl-L-cysteine;N-(R)-4-Phosphopantothenoyl-L-cysteine;Propicillin potassium;Brocillin M+Cl;M+Na-2H Multiple InChIKey=XQYALQVLCNHCFT-CBAPKCEASA-N;NA 437.0538 42.8 4;4 437.078_196.2 659809.6 1079343.3 1032015.3 1022293.4 1125934.9 986872.1 1010985.9 841971.3 1091583.1 1055596.2 953965 1031059.1 941919.1 930397.7 1025591.7 999587.6 985010.1 1180900.6 914151.4 965850.5 997735.7 932786.6 995089.4 980522.3 1078949.7 1023323 978857.4 941758.2 911237.7 1177537.5 1060992.9 964178.2 1176896.4 1088813.1 912965.1 1116860.4 1068878.3 1096187.6 1009499 1172306.8 1379893.3 1324378.7 1291823.6 1344866.7 1312951.2 1259308.3 1295898.7 1293240 1200687.8 1246731 1228032.8 1274750.3 941731 1028412.5 810749.6 801767.8 1204934.6 937658.4 931870 1110492 1034240.7 1168740.9 1008417.6 1107025.3 1005075.3 1074901.5 887138.8 1244838 1194391.9 1226378.6 1301145.2 951732.6 1291192.7 874536.1 1013290.2 892575.6 1488006 1129045 923183.2 1108415.8 1038278.3 1170756.2 1055778.9 1307295.3 1137893.8 1091044.4 1099850.3 1089056.7 1117645.9 1302684.1 1028002.2 1035179 1165339.5 1158153.5 1152866.8 1088257.3 1125478.1 1048310.5 994094.8 1059963.1 1146862.9 1090963.6 1074913.2 1268812.7 1081825.8 1265711.5 1163222 984200 1098919.4 983002.6 1194308.5 1085578.3 1202785.8 1248198.1 1160600.7 1137164.4 989052.6 1212870.9 1015341.3 1014080.5 1019745.8 1064957.6 1049564.2 903584.3 1083385.8 951382.3 487099.7 1106360.9 1056311.3 993208 1058328.6 1052738.2 983913.2 945739.2 1066081.4 1022690.8 1192425 1242853.4 1172073.2 711742.8 1110387.3 1142232.3 1238961.5 1148778.6 1003078 1188000.5 1046299.3 1104477.3 1341090.5 1352473.2 868387.3 1104883.9 983387.5 1148074.6 798251.8 920769.6 1017774.6 912998.2 1048221.3 1023439.4 979142.6 1006747.8 881687.5 1092279.8 668213.8 1081793.4 1047479.5 1024258.6 1142192 1123763.9 1017524.2 956808.9 1128425.3 1035404.6 1127194.3 1182752.1 1310593.1 1129785.8 1097649.5 1236760.4 1212498.7 1019108.4 1243959.5 1055707.9 1128828.5 1074360.6 1114634.5 1169443.2 1248516.5 1187493.6 1195391.5 987088.2 1094268.5 1162396.3 1051656.9 1098726.8 1119805.9 1215986.9 1503368.1 997750.6 918151.3 953128.5 975731.1 986048 982977.9 968252.4 1038918.2 1206363 1176198.7 1358563.9 1112919.2 910082.8 1120686.8 1194416.4 1163796.8 1142621.6 1183194.1 1249463.3 1187430 1241676.7 1198559.6 1053874.9 1062475.9 1087798.5 1207340.3 788806.8 1120446.6 1211384.5 1183462.2 1073583.6 1091130.9 1043187.7 1154219 1207370.7 1296101.8 1161973.7 796510.1 806641.8 1293618 696109.8 967869.2 1142176.9 1127684.1 1105448.7 1191783.7 1172749.7 1108329.7 437.078_196.2 C06568 O-Carbamoyl-deacetylcephalosporin C M+Na-2H Unique NA 437.078 196.2 4 437.1236_123.5 0 51226.7 120430.7 174839.9 0 0 37237.7 0 0 0 0 0 0 0 0 0 0 0 0 15274.5 0 118490.9 0 0 0 0 136498.9 226267.1 130149.5 0 0 0 123523 0 0 52196.1 0 0 0 0 233226.1 6051.1 0 0 0 52638.4 0 0 0 57778.6 76137.4 58029.6 0 41153.2 397540 49491.4 4165.7 0 0 63942.6 0 186402 35996 233829.5 35879.2 39244 178213.1 37686.7 0 0 312533.3 12568 0 0 39328.7 0 44640.3 396503 0 0 0 39104.4 0 0 0 60639.1 0 0 262368 0 91236.3 0 80594.4 0 0 0 0 0 0 50036.7 79770.9 45253.8 0 65036.3 0 0 0 0 0 0 0 289470.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126942.3 0 16917.3 0 0 132673.3 0 0 0 0 0 0 0 0 11245.5 56123.7 54396.5 0 0 165679 0 0 0 0 39834.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16721.9 0 0 0 0 0 0 0 112527.6 0 0 0 0 0 0 0 388305.4 149978.5 0 0 68209.3 54551.2 0 38873.7 0 49885.1 0 0 55837.4 73702.4 0 0 0 94039.6 0 0 299044.5 0 41171 0 0 0 2782 0 0 0 0 306188.8 0 0 0 42754.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.1236_123.5 C10544;C10886;C13680 1-Acetoxypinoresinol;Steganacin;(-)-Steganacin;Lophotoxin M+Na-2H;M-H2O-H;M+Na-2H Multiple InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA;NA 437.1236 123.5 4;4;4 437.1414_43.4 0 0 0 0 543513.4 350486.4 310014.9 314900.5 559483.9 364366.5 553127.1 536007.6 315629.8 665601.8 566985.7 440154.6 235192.9 634183.4 632423.8 472336.3 329735.3 679377.4 294635.5 514935.5 0 0 0 292972.1 567768.6 561007.3 538608.6 312782 353069.9 280048.9 1656040.4 411517.5 626508 0 1178691.1 605924.4 306349.8 590033.7 537637.2 289790.3 434471.7 373382.5 682326.1 899241.2 0 0 0 0 0 0 843198.4 0 656182.4 420148.2 420402.1 424995.9 809380.6 450857 0 788029.9 803044.4 515963.8 0 187462.3 482584.1 260968 591021.9 369232.8 786810.3 0 0 0 389122.7 524871 415589.9 505653.9 1091578.3 206900.3 457164.8 314284.2 562632.3 702813.1 399332 89166 535991.4 130067.4 771848 878496.6 470358.9 0 190137.1 589352.1 148621.8 0 0 0 0 0 0 530378.6 679198.5 636385.2 0 284768 357953.3 304602.5 0 982316.8 0 412331.4 1225830.1 105940.4 649105.3 590823.9 363954.8 165379.7 0 443642.2 330791.4 0 0 0 709495.7 610239.6 899151.3 583861.2 216980.8 436668.6 659708.6 730139.6 364113.9 0 0 0 271536.8 409810.9 1013531.7 204756.2 230923.2 587520.4 575900.6 0 0 0 0 0 0 0 0 444934.2 0 344959.3 279148.6 487228 400247.5 0 816938.5 659152.3 0 0 614090.5 813303.7 193004.5 830854.6 125815.6 350799.8 157495.6 536113.9 521714.6 0 0 879105.3 96056 0 0 450002.1 0 336301.7 1089934.8 1008737.1 636565.4 651921.6 0 463359 350802.4 347569.2 774311.9 549375 0 735626.4 427224.9 745637.1 102232.6 0 0 0 0 0 0 818051.3 694778.3 229185.3 356002 0 351583.7 1227929.2 682572.9 550303.5 0 508031.9 0 0 562249.4 0 226552.8 813690.8 1025427.6 403602.5 0 0 671102.4 705990.6 315914.8 224748.4 319578.9 376105.8 463120.8 0 233593.4 211909.3 0 371356.9 0 935880 0 0 265548.3 489118.7 764192.1 0 0 0 0 437.1414_43.4 C17869 Sanggenon A M_[+1] Unique NA 437.1414 43.4 2 437.1538_43.8 137591.9 87485.6 57769.3 0 130292.6 128192.1 134830.7 0 0 0 502837.3 350370 182668.6 571071.3 266182 0 542658.9 0 392609.3 0 348356.9 152830.5 120379.4 362622 0 0 0 0 219007.6 451828.2 0 0 154193.2 0 800218 0 601575.3 84024.3 414447.4 255019.9 345351.9 533378.3 207089.6 212366.6 0 661142.5 0 597889.4 0 0 0 0 0 0 0 0 177397.5 389602.4 59860.5 0 0 323653.9 0 0 0 334511 0 341065.4 0 173037 0 433603 0 0 0 0 208493.9 661983.5 0 407522.5 0 0 335414.8 0 0 184515 0 292193.2 210241.1 0 0 0 240760.8 224136.4 0 0 0 0 0 0 0 0 0 339881.6 0 0 254261.3 0 96705.4 444877.4 137194.5 269656.5 168710.9 211835.9 464542.8 0 432276 200106 0 248715.2 0 325705 530698.4 0 181622.6 75692.5 335949.4 185055.6 0 222792.6 0 630762.5 413887 689537.4 0 666849.3 0 0 0 129974 0 230257.8 0 363478.9 805255.8 277953.1 0 0 7078.6 324464.5 0 0 0 161688.3 0 0 0 0 0 81714.4 0 0 28100.8 162860.9 0 379638.9 0 495880.1 251492.1 239370.1 64413.4 0 0 0 0 383755.1 0 218475.6 284873.8 481258.7 548910.5 251504.6 569542 448645 0 811247.3 687172.1 0 159737.1 292035.3 0 275122.5 0 275391.3 197014.9 169797.7 0 0 0 0 0 0 104164.5 335750.9 505733.1 0 0 0 299584.4 0 0 236422.5 0 215836.4 0 505497.1 0 648531.2 180903 345552.8 0 0 0 0 377101.2 0 705939.6 0 81396.2 484799.7 0 0 0 228118.5 0 448779.3 200196.9 584219.6 0 173463.3 85119.9 0 0 80373.4 0 0 152586.9 437.1538_43.8 C09413 Erioflorin methacrylate M+Na-2H Unique NA 437.1538 43.8 4 437.1615_47.1 8704893.2 4388762.6 5652036.6 5216702.8 24314564.1 11825610.2 7391136 15894103.8 29671325.9 36200702.1 12697227.4 23611095.4 7879687.1 31757401.4 12344883.4 30285075.4 30211301.5 31948392 57989887.2 20795293.1 28304940.9 16744391.4 6552391 27829392 5691774.2 4952247.3 4951045.9 41015826.6 15328673.1 12340361.2 34555396 16342090.8 3488503.5 26702434.7 36809959.8 2777141.1 29646877.2 5901914.5 43019594.7 12859943.6 25039509.2 28707292.9 11839398.9 21527253.4 40083073.1 14718919.3 35194809.7 40897444.2 5335139.1 5827948.2 5331941.8 5595570.7 5300562.9 5123134.7 29759189.9 6407323.7 20349860.8 20372626.8 21540657.8 15360959.8 31556266 18442730.2 5640414.6 31781147.3 34748223.2 12522359.9 23600197.6 9523027.5 20310998 7671397.8 17543622.2 6446296.3 17246637.4 23590815.3 6323286.5 6775795.5 5976126.9 17974092.8 24122270.3 19898670.8 60658177.6 18069673 5804744.3 18984907.6 46314617 24202481.8 41879833.2 6252010 17678408 6976438.6 38246432 60958015.8 29243603.5 24537088.4 20321908.8 26642799.3 27951207.5 7354301.6 7325910.3 7255597.2 4042063 4474669.2 4545888.8 12871836.5 57517284.2 54586654.2 21213972.6 12126940.6 2370483.8 16806144.8 26021076.2 28674323.8 28904876.6 14586894 29254249.4 10381793.9 17540969 7122025.7 14969566.8 26855981.6 23535755.9 8086759.1 24132517 4606960 25814854.5 24652349.1 20488106.2 20192269.2 24096425.1 16065815.5 55811898.5 22358304.5 14387578.2 36485843.5 51987279.6 19540873.6 20396569.7 13096217.5 26249919 2557196.1 28433869 12673553.2 21150954.6 11386697.3 32798016.8 22421477.1 5172462.3 5402142.9 3766418.5 6554126.9 6295009.2 7312267.8 50581992.9 11475535.8 14165578.2 12489916.1 25300813.1 43708617 35527339.5 17653080.7 45091162.1 23562029.9 14068108.2 13724256.3 20402416.7 28036324.4 9002345.7 11344805.5 15136879.3 24216097.8 12216664 20944829.5 42966905.7 6185586.9 7231619.6 12090144.4 15465134.3 18166310.7 13343366.9 18310285 15774120.9 18202101.5 11818153.9 11879185.2 30109096.5 19663269.1 27232769 25290899.6 11373495 12862449.7 22880576.8 16958554.8 80175768.3 34123610.7 20934180.9 18164285.5 8746614.3 8780502.8 6901468.5 5207821 6176569.7 5809465.4 6330900 28124174.3 19623867.4 7429414.6 14808519.8 26061856 23490834 21306892.6 24042961 24180959.4 14874845.1 22204836.6 8820690.4 17344588.3 28429598.4 62513036.7 16131606.1 19473920.6 46823830.2 15755706.7 4815460.4 4889667.8 24378545.5 18488695.3 30011948.4 9332689.3 9680529.4 29134328.3 60151150.6 29397866.3 20916935.1 9837440.4 0 17426190.7 14049278.1 22956243.4 27324620.6 25890237.3 5343397.2 30141622.2 44729039.6 6911708.9 6616320.7 7642720.4 11201308.5 437.1615_47.1 C17868 Morusinol;Oxyhydromorusin M-H Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 437.1615 47.1 2 437.2173_69 0 370924.9 227329.1 369735.2 0 0 0 0 0 0 8204287.6 0 0 0 0 0 0 0 206164.1 0 0 0 0 472621.7 0 153142 156268.2 180295.7 0 7554454.5 0 0 1240817.4 0 0 1330024.1 486775.9 0 0 0 0 0 0 0 0 0 0 0 272424.9 245343 509797.8 1331535.2 486786.3 709132 0 0 0 0 0 0 0 636742.2 0 0 0 0 0 0 0 0 813553 0 0 0 743209.7 869719.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792386.7 1159624 1692749.9 637243.3 782850 736002.7 0 0 0 0 0 0 0 0 0 0 0 2749780.4 0 567749.1 1544676.9 0 0 0 891416.2 0 832549.9 0 0 0 0 792398.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1252007.2 1072338 1128317.1 1563347.3 629421.2 155682 0 1032403.6 0 0 0 0 0 0 0 0 383330.9 0 3026344 0 0 0 2095409.7 0 0 0 0 298210.6 644512.9 1572231.9 605960.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537050.6 485405.9 1540982.5 1535126.6 586429.5 414584.9 0 0 0 0 0 0 0 555029.7 0 0 0 0 0 0 0 0 0 0 0 0 715276.4 669205.1 0 0 2172715.4 0 0 0 0 0 0 0 0 0 0 0 1470810.6 0 0 0 0 867501.9 586388.2 1671298.1 0 437.2173_69 C00371;C00864;C08059;C15545;C16823;C17864 Zeatin;N6-(4-Hydroxyisopentenyl)adenine;(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;trans-Zeatin;Pantothenate;Pantothenic acid;(R)-Pantothenate;Rifapentine;cis-Zeatin;(Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;Distigmine;Atractyloside G 2M-H;2M-H;M-2H;2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N;InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N;InChIKey=WDZCUPBHRAEYDL-GZAUEHORSA-N;NA;NA;NA 437.2173 69 4;4;4;4;4;4 437.2406_178.9 1664712.2 2257546.9 3331684.4 2811251.2 3057450.2 3686507.5 3033072.3 3494335.5 2793218.2 3563987.1 3625010.8 3780314.8 3212615.6 3449345.2 2742337.4 3782225.2 4225115.7 3761769 3943704.7 4061963.1 4108040.6 3337766.2 3574356.3 3857179.4 3710179.7 2506515.5 1986465.7 3499297.8 4090629.6 3065698.8 3722755.5 5239201.3 4361720.8 7960125 3931731.4 5689270.5 7443311 4235155.3 2630417.2 2636722.4 2301213.4 2550267.5 2131334.2 3249106.2 3443685 2707193.1 3420243.2 2552775.9 1723493.4 1675085.1 3166101.1 2463226.5 1060557.8 1381965.6 2625460.2 2552149.8 7077449.3 3025143 3029419.8 3518171.6 3571004.8 4770818.6 2518162.4 3458587.8 4082753.3 3141184.2 3143384.7 3821440.4 3397286.6 3357039.3 3590492.5 3293305.6 2975339.9 2984124.5 1912951.1 1609769.8 3676165 2520361.5 6045541.8 2833824.1 2995746.3 2816780.5 3483507.6 3701078.3 3775729.5 3533387.6 4079876.7 3784249.4 4526872.1 3141618.5 4050280.5 3632808.7 4083605.4 3446272.7 3917926.5 5102734.1 6248884.4 2270979.6 2119752.1 2455347.5 2744705.9 1876867.7 1942413.3 2526921.1 2953721 2778384.1 4146066.2 3169420.7 3869532.2 6553344.3 3790415.9 3011160.4 3064896 4007793.6 5724050.4 3859048.3 3958684.2 4378528 3467213 3658180.3 4668619.6 5899518.4 3806777.5 2784011.8 3507712.4 7149206.5 3488666.7 3805811.4 3125934.3 3072077.5 4076144.3 3536159.2 3279154.4 2899773.4 2985836.5 2503570.5 2753530.9 1789050.8 2946727.4 2826618.9 3856701.1 2906536.9 3709263.6 5157313.2 3722161.2 3917366.6 1130650.3 1161821.4 1937336.2 1879759.6 1738137.9 2488799.6 2713642.6 2959320.8 4331269.9 3058285.1 4858360.4 3823416.9 3169722.1 5195424.9 2555200.8 2808235.5 5131040 2946128.5 3324428.3 3773454.8 4444490.1 3130952.7 2531399.7 3018299 3808220.3 4655329.9 2600049.4 1456332.7 1871376.3 2663537.9 3694591.1 1892975.2 4306322.9 3674375.4 4097104.4 8184254.6 4985094.2 3218905.8 4863910.1 3240738.2 3801339.5 3769264.1 2844933.7 3960236.9 2961115.7 3125364 3913999.8 3020191.9 3372364.1 3260525.8 2163345.5 1853378.5 5515189.1 4006088.2 3228953.2 3197456 4668845.3 4809632.5 2908082.1 3721260.3 4414947.6 2992934.9 3481956.1 2613044.8 2874722.6 2557133 3405626.5 4037075 2353375 5872757.3 2714628.2 2510570.1 3417187.2 2866301.2 2723784.5 3479775.8 1505694.8 1365425.3 3271886.4 5474859 5755065.2 3184036.1 2499953.7 2509325.5 2498840.2 3108387.2 2748951.2 5232156 0 3076838.9 2804019.4 3588177.8 2912850.4 2694475 4019002.2 2974112.4 4241930.9 1947553.8 1895169.2 6054763 6694406.2 437.2406_178.9 C10857;C11959 Darlingine;Avermectin B2b 2M-H;M-2H Multiple NA;NA 437.2406 178.9 4;4 437.2487_178.8 191480.4 0 0 140326.5 157517.3 0 169262.3 180737.1 0 161374.4 73312.1 254850.3 145189.2 220609.4 177777.6 225539.7 188950.9 199347 138482.6 443654 203976.8 131929 226052.2 0 202024.7 0 0 194593 222232.6 66204.6 185043 350187.4 408446.7 767955.5 215582.1 620533.9 608345.3 269027.8 173208.5 300656 225400.4 206841.5 237170.8 322611.7 354245.8 302758.5 338093.8 234791.2 0 166092.5 536993.9 68237.8 0 0 0 140485.6 759838.1 118569.2 166790.2 240824.7 215340.8 0 0 0 0 324966 0 417949.4 227296.3 252011.3 0 355992.6 213151.9 266190.1 0 95466.9 180193.6 339555.9 455949.4 116546.9 354301.4 227115.7 184175.9 265855 241921.1 0 268654.6 222386 205917.9 215360.5 286778.6 128177.2 314743.1 258374 461402.1 401918.9 560777.6 0 60455.3 58651.6 189637.9 54457.3 0 136069.5 63583.9 153254.6 290311.9 186189.6 271311.4 671485.8 290975.8 0 226046.1 237013 667685.8 296657.4 257090.6 284879.3 208411.2 236575 366212.2 561924.3 205467.5 128456 248510.1 666321.1 0 215850 89509.9 219347.2 281666.2 436621.5 321380.2 0 176453.7 345127.2 127945.5 0 268440.5 83442.7 269040.7 211934.8 178766.7 410123.6 363531.9 384468.4 0 0 67893 132263.8 51068.7 142766.9 0 181430.2 370699.1 380038.2 375583.3 277800 184662.2 447267 129623.2 194788.3 384248 130054.4 117409.3 372004.2 470287.5 242657.6 137197.5 296090.7 270652.7 346617.4 134241.8 109860.9 75656.1 187910.6 181685.8 76987.4 362409.2 250413.7 295143.7 898942.2 393692.2 219536.7 348374 200054.5 262683.6 244463.1 353951.8 270014.8 222242.7 172666.5 294360.7 143010.5 198673.9 187303.9 0 0 638103.5 171799.5 103634.8 116605.1 200695.5 187899.3 114879.6 303413 254246.5 165127.5 216856.2 105136.2 171759.3 135787.5 156883.8 276067 189943.8 533202.7 146532.5 128661.4 227871.7 361007.3 173438.5 0 0 0 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3847691.9 5449957 3724582.6 5888713.8 2478353.2 2849729.7 5525876.4 3279440.1 2206954.3 1284784.1 1550032.6 13223023.6 8846945 10287994.6 8687552.3 5526077.1 5588464.8 5736380.2 3610546.8 6018859.9 4490231.4 5417463.9 6116743.9 5267850.6 5753088.8 5592042 5849907.4 5043048.5 5161294.2 3981137.4 3392973.2 4629222.9 4799472.5 5114397.3 3511143.2 3790753.3 10687321.4 5587692.3 6393182.8 5718250.8 5175564.4 2395504 6626542.8 5180222.7 5474786.2 4482090.1 4786012.3 4016120.6 1878975.7 5689779.4 4828172.4 4059516.8 4898621.5 4045993.6 4276882.3 3108097.2 3800570.7 4572777.4 2928933.6 14835210 1478953.6 0 7227194.3 1405696.5 5460958.7 7372783.9 6260800.5 4323227.6 5157767.9 4168265.6 1907930.3 744110.4 2346555.5 4348272.4 4654611.4 6361052.9 5880575.4 7032754.5 5363682.7 2906224.6 5813303.5 3431957.4 878239.1 5916496.6 5962373.6 3441180.2 5542776.4 3900807.9 2955275.5 5843443.1 8572438.2 5172165.7 5952315.5 5811483.6 6937303.8 6121796.2 6872499.4 7186080.2 3450512.2 6144961.3 6098825.7 8512049 4173292.1 6540022.8 5649754.7 7987313.1 3626258.2 10526420.1 1449284.8 252663.2 213396.3 6794216.8 1294525.2 4848709 5462758.6 4286478.4 6893596.8 5100106.9 1101397.2 3980117.5 2984672.2 4700659.8 4830614.2 6319806.9 6963534.2 5785545.4 1443136.2 2865876.6 4559300.9 3127210.6 5313186.6 5950245.2 3568548.4 7945119.6 5985178.3 2551491.7 5078403.3 5391244.5 5560123.5 6135640.4 7708158 8589451.3 8665432.7 4667136.8 6479031 6127378.4 5439335.4 6664411.1 6926401.6 8601488.8 4662659.2 976840.2 2798018.7 7363593.4 3128583.9 2998072.4 8541997.9 8545268.9 0 0 5055148.6 14923465 9748026.9 3511832.3 6619953.8 4137350.1 3483543.7 7891594.8 6619170.6 3449611.3 3588217.2 3129958.8 6010953.1 6305670.1 8064522.3 3039446.7 4108965.9 4392368 5225771.7 3229524.4 3749816.2 3735610.7 3801844.8 5475786.3 5388628.6 4608004.6 3911425.4 3852969.7 5325114.8 6668805.5 4060202.3 4470974.6 5846964.5 4186736.3 4080187.2 0 4485843.3 4427812.4 4228783.2 4232089.1 4370197.6 4219642 4355280.9 3824326.3 6848858.5 1912732.6 8850110.8 4473015.6 437.7213_28.9 - - - - - 437.7213 28.9 4 437.86_140.2 0 0 0 0 177714.7 71892.1 248482.7 123907.1 156938.7 247225.3 81692.3 178223.9 248734.4 258926.1 147600.9 56798.8 299636.9 113798.5 45775.2 155771.4 146561.7 187415.1 93093 152159.6 325099.7 0 0 43901.1 142385.8 187151.8 162642.2 153445.9 78939.6 205909.4 0 154617.3 237188.3 221120.5 111225.9 249006.9 196431.6 89902 106486.6 43191.6 96131.2 109384.8 135062.4 133878.2 0 0 0 0 0 0 242719.4 0 129593.2 141862.7 151731.6 44750.8 131658 54499.2 80437.5 64206 105908.3 96447.3 180979.8 93142.5 0 117513 136585.4 124322.8 209245.9 121437.3 0 0 135441.3 160408.1 0 153015.7 128675.9 0 0 320294.2 355642.7 123402.8 139106.5 244535.1 64753.6 166035.3 159061.2 197015.8 129779.1 266017.2 293870.8 103940.2 160793.3 0 0 0 0 0 0 124971.6 121992.8 114121.5 139317.1 82958.4 107138.8 115719.8 150944.4 132701.8 84278.1 98979.1 114438.9 133397.2 151160 152513.5 176485.1 144715.7 176649.8 144337.5 102716.7 0 133134.6 192264 220052 145512.3 217690.6 195935.5 173876 156808.3 122632.4 141235.2 127410 131726.6 175249.7 597860.7 172670 84376.7 135186.8 132593.6 134756.6 209580 132485.4 141063.3 0 0 0 0 0 0 156324 286071.4 386928.4 365969.7 105226.6 133292.3 215149.9 155691 53553.6 127418 178080.1 125453.3 43337.5 297789 109921.4 21230.7 160202.6 61853.6 171259.4 93027.4 139670.2 0 0 101879.4 163029.4 124209.4 223182.8 110505.6 152365.7 97978.4 59347.4 189705.1 136561 173052 204185.9 165555.5 164653.3 135806 296253.2 233998.6 87290.3 137859.5 81026.8 225476.1 0 0 0 0 0 0 198002 241544.6 149503.9 207490.9 103688.8 113461.7 152400.2 173320 105350 110911.2 77536.9 228553.5 108865.9 80708.3 126864.5 135700.7 131290.6 98182.8 163443.4 131383.2 0 0 152372.5 148576.8 98511.4 146195.7 153747.6 135422.9 194383.6 178986.3 113872.9 161067.1 581280.8 117168.5 187681.9 62114.7 260022.8 160476.7 157112 107388.2 159356.8 0 0 0 0 437.86_140.2 - - - - - 437.86 140.2 4 437.8709_145.2 0 0 0 0 138505.5 207072 231396.2 234303.5 453826.5 279119.6 146235 486542.8 444465.5 451979.8 207836 234688.3 279402 197279.5 212106.1 172647.3 316096.9 312676.2 431616 441688.6 269148.3 0 0 103846.3 121386.5 170336.7 287915.3 297503.5 201664.6 263982.2 800961 172685.5 285791.4 363192.9 181554.1 170731.7 307187.3 381033.2 96457.8 229606.5 75930 207070.9 65391.1 238884.4 0 0 0 0 0 0 119341.2 206875 334649.1 304478.3 208631.5 172509.7 44696.6 0 200968.8 166131.4 192519.9 134283.5 317994.5 144454.4 203148.7 153101.7 277120.8 108637.6 363072.5 324169.9 0 0 97300.4 203739.2 344596.3 380283.7 192029 0 0 442439.6 280714.5 400557.3 269750.8 279235 370392.4 421368.1 313158.1 541122.5 147335.3 236984.6 640086.3 209244.1 187797.3 0 0 0 0 0 0 112176.2 161946.2 193575.5 186739.7 277473.6 159932.6 268514.6 281694 351435.4 192538.9 252585.8 178360.1 422813.9 344108.6 241628.8 334541.2 267283.1 319615.3 314598 278362.1 0 256369.2 303964.9 622819.5 353890.5 269577.2 317214.9 271547.5 218239.8 116785.9 277000.9 380885.6 172349.9 166161.6 690980.1 263384.8 266117.1 182158.2 229677.4 224950.2 321522.4 174327.7 100509.2 0 0 0 0 0 303286.1 274524.6 175701.2 262895 394439.9 662994.8 519978.3 508692.1 461589.4 63173.4 172675.9 334626.7 495477.7 323041.2 545432 545427.2 410596.8 332085.7 364918.4 422577.7 244791.8 358051.3 0 0 235365.7 281383.1 167338.4 195790.2 215824 112909 131241.8 186862.2 88404.7 360434.8 162313.4 91175 401112.1 107273.2 146059.5 60565.9 112001.4 136936.2 106317.1 164109.6 188058.8 0 0 100421.6 0 0 0 270427.6 251898.3 236810.6 205943.6 242189.1 217544.3 170860.4 229567.7 140062 227724.2 151096.9 482570.7 155174.1 144255.5 272415.8 204730.3 186432.1 93667.6 207799.4 109312.7 0 0 181414.6 210336.6 186829.1 372176.9 157572.1 157064.8 397299.2 262266.7 234725.2 357760.6 964798.5 551803.1 101666 280866 412695.8 512879.5 327498.7 289748.2 346731.6 0 0 0 0 437.8709_145.2 - - - - - 437.8709 145.2 4 437.9302_32.1 2884619.6 48422560 44414109.8 43689019.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37436372.3 28805759.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270359.5 0 0 0 38566373.5 34985133.1 25623826.3 30883843.9 26488916.4 25209226.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458891.2 37842485.6 24040165.3 0 0 0 0 2760238.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50692880.7 30590266.8 26736231.6 24729087.9 25784425.1 30033213.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43058046.6 5381224.3 0 0 0 0 0 0 0 0 0 0 0 0 0 7689892.4 0 0 0 0 0 0 0 51269844.7 38648542.7 23245271.5 15013613.9 24939585.8 16840700.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27603775.3 25475527.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56071138.3 45564262.9 17221103.8 24138934 29110804.7 29952499.1 2239832.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34058114 26432842.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53177977.1 38523712.3 29882550.2 4027648.6 437.9302_32.1 - - - - - 437.9302 32.1 4 437.9661_19.2 0 0 0 0 471630.4 295267.6 109244.2 144616 520735.6 237789.4 1220659.7 147612.1 161842.2 900546.1 998528.9 378269.9 231330.3 193193.6 817602.5 627639.4 385931.7 484580.9 102036.5 292082.5 349383.6 0 0 1051963.5 89280.9 188710 137068.3 621294.8 213223.5 489377.6 136768.7 207242.6 125494.8 223512.4 134274.8 135009.6 245808.7 343608.9 124035.3 104116.7 369235 81998.4 213481.3 65347.7 0 0 0 0 0 0 212563.9 1285465.4 213903.5 183541.7 187005.4 257893.1 285734.9 586527.6 0 488472.3 158916.7 373111.4 167275.4 290367.5 225198.5 652895.9 320235.4 280267.6 496282.5 168995 0 0 185751.5 180396.6 188968 249859.3 663108.2 284335.5 137904 244887.7 184617.3 183294.7 187472.9 1478589.4 293517.9 965538.2 139008.8 194768.5 248316.9 0 176894.2 150360.9 242448.7 0 0 0 0 0 0 151700.6 224328.6 187779.1 489864.5 299545 133640.9 404000.8 598738.3 381482.4 166635.2 556119.5 113522.1 264776.9 231606.3 436350.9 353230.1 150548.6 629669.5 176823 289201.5 0 363344.6 192834.2 148152.1 1501106.7 227679.9 141962.6 172458.6 395518.5 231330.7 427639.1 750282.4 108477.3 216748.2 0 246421.6 130524.6 183201 170043.4 761578.2 452513 227287 184806.6 0 0 0 0 0 0 185143.2 147969.7 152388.8 1347614.8 678023.7 331768.2 679676.1 228811.9 879911.5 813137.2 166164.9 177771 770396.2 144844.9 145076.7 152363.2 206674.7 158775.8 365256.6 187772.9 187938.1 0 0 146501.8 366985.3 167322.3 156451.5 510122.3 157416.9 171238.3 222960.8 243917.5 146855.5 228756 261992.4 1295517.2 508164.9 178931.8 256247.4 168292.1 362056.3 235548.3 272785 182041.2 0 0 0 0 0 0 298309.4 601532.7 361380.1 92610 620003.9 574239 543391.2 100946.2 59439.7 484532.1 522548.2 125874.4 391936.8 510132.4 193124 510716 217290.5 736652 450618.4 63506.1 0 0 53604.1 469475.5 315077.7 1141093.5 161228.3 48389.4 433027 87511.5 100320.8 84749.4 0 174432.3 664065.3 505993.4 60322.7 240015 89060.3 334405.4 407333.2 0 0 0 0 437.9661_19.2 C07766 Polythiazide M-H Unique InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N 437.9661 19.2 3 438.058_43.3 0 364388.6 0 0 0 2128322.8 483357.7 0 0 0 0 0 6473781.9 0 109980.7 0 0 0 0 0 0 1158847.8 336845.1 390532.9 0 0 504696.2 0 920087.6 0 0 0 0 0 0 0 412272.6 0 0 11793214.8 0 0 120554.2 0 0 3145447.3 0 0 0 0 448634.6 0 0 0 0 11014872.4 1303237.6 1396707.7 0 0 0 0 8432705 0 0 0 4019731.2 0 0 0 0 0 0 3086862.6 0 0 0 0 0 0 0 0 0 0 0 3781409.8 0 0 0 0 956397.8 0 663317.7 3259571.2 0 0 0 0 0 0 1287293 0 0 0 0 0 0 0 0 0 0 990342.4 0 0 0 0 0 739126.6 0 0 0 703998.5 0 0 0 1792773.8 0 0 0 0 0 2609853 0 934784.1 0 2552978.9 0 0 0 0 0 0 0 671178.9 0 1657795.8 0 0 1418475.5 1213754.4 0 218344.6 0 0 0 0 0 0 162795.4 132244.3 0 0 0 0 0 5031201.5 0 0 2998249.9 0 0 0 0 0 0 0 0 318595.8 475866.5 0 3236518.8 2609553.9 0 0 152755.7 0 7882174.4 0 182497.5 0 0 0 0 450070.6 0 1428498.3 0 0 1238198.2 992353.5 0 0 0 0 0 0 0 0 0 0 0 0 3217605.8 0 0 1277896.5 0 0 0 500589.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1483734.4 2531378.7 0 0 0 0 0 0 0 0 1455549.4 0 438.058_43.3 C05983;C16070 Propionyladenylate;Propionyl-adenosine monophosphate;6-(alpha-D-Glucosaminyl)-1D-myo-inositol 12-cyclic phosphate M+Cl;M+Cl Multiple InChIKey=ZGNGGJLVZZHLQM-ZRFIDHNTSA-N;NA 438.058 43.3 4;4 438.1649_47.4 1690010.2 417218.8 675464.9 602062.4 5154071.6 2307001 1394734.4 3329005.3 6141783.8 7339605.6 2526378.4 4845409.2 1548478.4 6503816.5 2552537.7 6196079.7 6293593.4 6611195 11890322 4386870 5906885.2 3365145.7 1224365.8 5408448.8 1225885.8 583160.5 626062.5 8545259 3143260.3 2477675.5 7051331.7 3350913.4 608432.2 5521601.2 11749087.3 433339.7 5744670.1 1179863.3 8999411.5 2623014.1 5164640.4 5831886.1 2462772.5 4469938.8 8256453.4 2963296 7172669.5 8349596 631095.5 779033.9 697633.8 796173.7 1416832 836135.6 6348266.4 974691.8 4214571.3 4199113.7 4425441.9 3146634.3 6767845.5 3755469.6 970167.5 6635825.9 7264194.8 2475429.4 4890815.3 1864902.9 4272357.6 1389016.9 3591810.6 1116669 3568177.9 5011603.6 782135.5 933993.1 917058.9 3635540.7 5296534.7 4198883.9 13142840.3 3742815.5 1201505.7 3989535.9 9962000.3 4905956.1 8859434.3 978214.6 3596286.5 1241322 8021147.1 13181302.3 6310147 5140141.1 4204811.4 5611703.5 5807743.7 866638.2 918210 941963.9 408221.5 314896.4 169787.2 2565067.8 12234651.5 11566794.9 4353823.2 2502191.7 192503.8 3470869.7 5509758.5 5888766.3 5993111.7 2950625 6096273.1 2029391.8 3548083.7 1267454.1 3102068.5 5685191.1 4939035.4 1542805.3 4923327 503773.7 5445402.3 5131962.3 4359682.9 4178012.2 4976467.6 3269184.4 11995421.1 4784483.2 2893931.5 7431044 11065293.3 4014881.6 4390580 0 5413789.9 270067.6 5930874.9 2639246 4350159.9 2260540 6835428.8 4666815.2 386697.1 614239.5 341475.1 1043364.7 858750.1 1233356.5 10582460.3 2321297.1 2787233.9 2512393.7 5365591.6 9376814.7 7455689.3 3645554.2 9894155.6 4948718.3 2833689.3 2817196.7 3988556.7 5723811 1637123.5 2134119.8 2996292.2 5093641.2 2432912 4314802.5 9088936.1 736379.7 1200299.7 2441610.4 3219875.1 3815858.4 2610522.6 3778819.9 3226907.3 3625614.5 2287722.5 2273568.5 6381289.4 4096434.9 6011451.1 5387309.2 2296173.6 2507315.2 4607792.7 3475281.2 17534709.4 7223400.3 4372514.9 3623050.7 1567989.6 1434200.6 1053847.9 808384.5 843241.1 775588.3 993246.6 5935573.3 3966765.7 1183904.7 3148375.6 5510816.8 4941702.9 4134306.5 5128378.5 4992837.8 2913761.4 4704314.8 1769860 3575294.7 5927182.4 13413057.1 3351366.3 4141219.3 9956908.1 3185713.3 476937.2 459914.2 5142158.3 3803459.6 6277727.3 1933130.1 1907100.8 5998158.4 12998926.8 6263562.1 4340288.4 2015047.9 0 3680709.5 2817974.7 4710823.8 5764070.2 5599387.1 833206.9 6409530.3 9595000.9 1097158.1 881441.8 1268065.8 2192349.5 438.1649_47.4 C17868 Morusinol;Oxyhydromorusin M_[-0] Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 438.1649 47.4 2 438.1955_133 41929 0 0 111725.1 0 105384.7 177414.3 19552.1 0 0 57945.2 0 0 183333.1 0 0 0 64744.7 163593.8 0 0 0 227944.2 0 60595.1 86396.5 0 127707.4 0 6630.5 0 48850.7 83503.9 0 539542.1 0 0 27151.3 170068.9 33149 0 0 106612.8 0 0 78594.3 0 114129.4 0 63237.9 86418.1 75879.6 91484.4 50542.6 105426.9 234430.9 0 65483.5 0 64199.5 0 0 74998.1 76256.6 0 0 0 0 0 0 0 0 77436.2 81710.8 125254.4 0 0 96832.4 0 13493.5 0 0 0 117685.3 0 0 0 0 88155.7 0 395633 0 109643.1 84702.4 165152.7 0 0 0 91909.9 95500 74381.1 67642.4 87995.2 0 0 0 0 664593 0 0 0 0 0 0 0 0 0 69128.8 0 0 0 78439.7 0 75411.3 0 0 98239.4 0 0 0 0 106629.7 79288.9 98859.7 89908.5 142929.2 0 0 0 0 0 84690.8 0 74158.3 0 0 81885.3 85437.4 0 0 0 21651.9 0 0 0 94650.1 0 255623.2 110957.2 0 0 54374.4 0 0 0 470929.1 0 133218.5 0 0 0 0 0 14222.8 0 0 0 0 0 130832.7 0 90935.3 131598 57490.4 0 199151.1 0 0 0 0 109850.3 57948.2 0 0 0 89353.9 21609.8 0 9427.4 0 70253.9 23170.2 0 0 112960.2 34245.5 0 0 89994.6 0 0 0 0 0 0 0 228669.7 0 0 27117.9 0 0 44379.5 54954.7 0 176888.4 0 0 327908.5 0 0 0 0 342591.4 0 0 0 205996.7 0 0 95497.5 0 0 58503 42737.8 23027.1 0 438.1955_133 C10612 Pleurostyline M+Cl Unique NA 438.1955 133 4 438.2133_181.2 0 181252.1 160698.3 194351.2 0 0 0 2159876.8 0 0 704863.6 0 0 0 0 0 0 0 68918.1 0 0 0 0 202953.7 0 192259.7 183354.3 0 0 747285.6 0 0 213119.3 0 0 234976.4 149679 0 0 0 0 0 0 0 0 0 0 0 77180.5 90972.5 112153.6 255616.7 277500.2 280251.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104233.3 0 0 0 281976.6 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0 0 0 0 0 0 0 0 5879019.6 4127558.9 2292479.2 0 438.9323_29.8 - - - - - 438.9323 29.8 4 438.9651_19.5 550403.9 0 0 0 81926.7 0 71169.4 174753 324730.9 0 0 157569.5 114072.4 117737 770165.9 906794.8 273056.8 88402.1 0 864023.3 163855.5 0 527882.5 889710.6 166977.8 0 0 698052.6 0 169176.8 657984.8 125347 153481.2 129789.7 0 1298378.5 290229.7 165293.4 128955.6 114857.6 971029.2 137790.1 50401.6 0 0 0 106566.3 55848.7 0 0 0 0 0 0 0 0 0 283935.2 0 0 345259.8 0 289383.4 0 0 0 0 0 0 122599.1 140444.3 279663 368904.2 0 0 0 0 0 406908.1 0 0 0 0 291916.7 380319.9 494253.5 483561.5 0 0 0 0 278854.5 0 0 242344 0 0 0 0 0 0 0 0 160897.5 149963.3 0 859693.2 0 0 0 181066.2 159037.2 142303.3 901499.7 0 249161.8 304601.1 244458.2 213736.3 0 1309691.6 0 129105.6 0 194027 717962.4 0 0 386277 0 174128.9 0 0 225696.3 0 0 0 0 153714.5 146194.6 0 168128 173824.5 224651.8 0 0 0 0 0 0 0 0 0 794007 162095.2 167770.8 730207.3 152810 796186.3 196905.8 1015801 179565.7 175292.5 175348.7 185401.8 126472.4 120045.8 0 0 176876.4 136138.4 176620 205632.6 0 1070203.9 196115.3 1238707 0 0 142710.4 167487.2 0 0 0 0 0 0 0 0 0 118918.7 0 148792.4 0 155956 0 0 0 0 0 0 0 0 0 0 0 0 0 799342.8 323558.1 253149.4 291005.2 0 134921.9 0 0 0 268392.9 0 0 258985.8 0 0 0 0 0 0 0 0 582914.3 0 194112.9 0 0 0 0 0 256952.7 0 327834.4 0 0 210633.7 0 0 0 0 438.9651_19.5 - - - - - 438.9651 19.5 4 439.1132_149.5 24055.8 243886.7 81946.2 78243.4 121760.3 0 0 0 0 0 0 0 0 101719.8 0 0 0 0 0 0 146416 0 0 95463.2 0 0 0 21139.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52193.6 0 0 791907.9 0 0 0 0 0 0 0 30877.2 105033.9 0 0 44850.3 0 60291.1 79812.2 103606.9 0 94679.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85566.1 0 0 0 0 0 0 0 0 0 177324.1 0 0 0 0 0 0 0 0 0 0 0 186437.1 0 0 0 0 25238.1 288568.8 0 20024.9 0 0 0 0 0 0 0 0 0 223339.7 0 0 0 0 38461.3 11563.2 0 0 0 0 0 0 0 0 0 0 0 0 52199.4 0 0 0 0 79031.8 0 0 0 0 0 144465.1 0 0 0 0 249329.4 0 0 0 60116.8 0 0 0 0 0 0 0 99192.7 86088.1 0 0 176478.5 0 0 0 0 0 0 0 0 0 24672.3 0 125743.2 0 0 0 0 0 0 65906.4 75206.1 0 57940.2 0 0 0 0 57219 0 0 0 0 0 0 129012.8 225662.6 0 0 0 182804.3 144169.2 0 0 0 0 0 0 0 0 0 0 145949.6 0 0 0 108284.7 0 0 0 0 439.1132_149.5 C10708;C17867;C18296 Mallotophenone;Cyclomorusin;5a11a-Dehydrooxytetracycline M+Cl;M+Na-2H;M-H2O-H Multiple NA;InChIKey=GDQXJMLXEYSICD-UHFFFAOYNA-N;NA 439.1132 149.5 4;4;4 439.1566_47.5 263417.1 0 0 0 1005249.1 304487.4 181094.5 417585.5 1121127.4 1049902.9 268028.3 770428.6 309138.6 956256.1 385201 859640 1027718.4 1311868.3 1983533 586068.2 917801 387015.2 167911.1 749559 177245.5 0 0 1546218.8 0 0 893658.3 575146.2 0 861555.3 2140126.2 0 541863 157080.4 1240260.7 0 826651 831662.3 0 500235.9 1376625.1 0 1011185.2 1665627.1 0 0 0 0 0 0 913489.3 0 491800.7 480907.9 455374.9 369594.5 963832.3 0 0 850567 1143164.1 0 527516.6 0 0 0 487519.4 1678187.2 411987.4 503852.3 0 0 0 179960.7 693630.3 554945.5 2183693.8 411846.1 0 453725.7 1540902.1 659804.2 1679114.2 0 470522.2 0 868932.8 2055844.5 826914.9 600655 436310.1 916141.7 767674.7 0 0 0 0 0 0 383614.6 2329925.2 1972250.3 713476.7 0 0 330927.9 456708.8 872110.8 1049683.4 782651.1 999478.6 294515.4 412298.3 0 460884.4 717368.6 773265.7 164132.1 1084133.7 0 931166.5 835030.6 651837.5 304742.8 705932.2 114784.4 1966379.1 558788.7 853744.3 1426121.2 1759160.9 0 626779.7 0 905341.9 0 931136.3 400288.2 875901.4 310394.9 1128161.2 736408.7 0 0 0 0 0 0 1786062.9 404078.6 380212.6 478712.4 994291.5 1658912 1267552.1 607434.3 1618701.8 785904.3 490292.4 319362.8 0 902139.8 355224.3 479978.5 0 1049421.3 506751.9 963986.1 1645176.6 0 270661.5 340791.8 531064.5 823477.4 398640.3 554959.3 336415.6 807507 0 0 1120387.2 768325.4 1260670.8 1055098.7 456049 406210.9 1087962.7 508380.2 2754075 1010056 804446.3 641667.4 0 194353.2 0 0 0 0 0 781730.9 555277.1 0 348502.2 646394.5 1162613 437561.1 746420.7 947474.6 1348479.9 846982.4 224644.6 245780.6 1033219.5 2189802 439737.6 283283.4 941150.9 515990.3 0 0 1020770.6 589513.8 821530.2 636426.7 253173.9 929767.6 2240758.4 1393784.3 587556.6 227911.1 0 574470.8 703881.3 792155 682214.5 657175.8 0 870521.4 1858694.6 0 0 0 0 439.1566_47.5 C17868 Morusinol;Oxyhydromorusin M_[+1] Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 439.1566 47.5 2 439.1674_48 229814.8 0 0 0 430111.7 217377.7 207166.5 174170.1 346415.1 645808.4 499398.7 351590.3 191539.8 640054.6 170007.9 490563.2 511576 420672.5 1238648.6 400289 511498 358733.6 248431.3 332618.9 0 0 0 840896.5 225584.3 0 443437.6 140558.1 0 0 1471257 0 0 0 670412.3 0 371151.7 519070.4 0 140970.5 754741.1 177364.9 674323.9 1234792.4 141658.9 0 60536.9 0 0 195871.9 638902.1 345281.3 289786.7 319671.2 132612.9 0 596870.1 0 135896.4 363090.6 219445 552547.7 0 0 0 0 350844.4 0 0 209310 0 0 0 0 0 285271.1 1387830 289684 0 285811.3 951913.3 165386.8 928619.2 0 232847 0 0 1369581.9 341723.7 396897.6 193149.5 634023.6 474360.7 164532.8 113165 179255.4 0 0 331232.5 171438.5 1117438.1 1144517.7 322675.2 0 0 102680.9 296075.3 633445.2 756440.2 0 375031.9 99380.5 142153.4 211697.2 156858 416905.1 329936.7 70852.5 0 143840.8 476227 369370.7 450562.7 0 381486.5 0 1209169.4 542125 201528.4 510987 902320.1 0 229728.9 0 435093.7 0 439337.2 232817 0 0 753093 339192.8 0 1457858.2 197228.2 0 452092.1 399096.3 726750.1 0 78982.5 156509.9 390299.5 936465.7 684238.5 264896.1 895465.9 319964.5 206231 230514.6 0 249528.5 0 320345.6 0 467285.4 0 0 910134.6 0 84291.9 220289 174623.9 357832.1 192972.4 154924.9 0 0 0 0 613794.4 307304.3 0 450860.2 0 144233 0 200534.2 1754208 752211.7 0 0 0 0 0 0 0 0 0 315060.4 0 0 306890.7 193562.5 0 89997.7 0 333435 467139.3 0 0 0 132730.6 1069564.7 171535.9 618477 636704.3 0 0 0 0 0 371911.5 0 0 0 1359886.7 0 222487.6 0 0 0 114033.3 0 0 0 260029.1 383777.4 685104 0 0 0 0 439.1674_48 C17868 Morusinol;Oxyhydromorusin M_[+1] Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 439.1674 48 2 439.2076_236.5 1120791.9 570417.1 460327.3 629497.3 489333 754258.6 303669.6 174417.9 0 947807.5 438585 426783.5 307910.2 232758.2 578922.8 629673.3 671640.6 358496 493785.4 328029.9 442575.7 0 136967.4 839184.5 314971.1 0 683634.5 481200.7 237156.4 1431999.6 459474.8 1116670.5 249700.9 625408.2 0 749683.4 1143123.7 702311.7 1235240.9 743628.1 241147.1 822190.2 1842772.1 627198.4 899921.1 887188.5 1094238.2 651158.3 1494221.3 1029014.3 931208.6 1216213.3 982765.8 1443943.3 1274870 416420.9 442003.6 804427.4 576627.9 578535.6 717640.9 340685.7 426317.8 606110.2 457801.3 1255419.4 203898.9 485342.1 450421.5 641381.7 462021.8 257341.7 444655.1 874059.4 1037910.5 1127884.4 390749.8 646080.3 423822 744519.9 379581.2 601861.9 1550551.8 386994.4 1006093.7 358014.8 505635.3 1195055.8 674784.2 252971.2 288271.9 212459.2 358007.2 532909.6 515968.2 470595.8 1189868.2 1544965.8 867054.1 1010408.1 1222291.9 1000087.6 823645.1 375825.2 0 160689.9 578937.1 676545.8 429272.5 781971.8 576671.1 610614.3 1477920.6 663859.2 1010885.7 364352.9 1873470.1 938676.9 411281.7 571132.7 245813.8 1812130.4 754518.8 1081020.4 462529.7 519060.8 416134.8 0 741362 602724.2 461358.7 1113284.1 662148.4 0 394354.8 435113.1 467497.4 0 427697.8 243993.2 650592.7 366861.7 666367 216995.7 846832.6 629109.4 725982.5 679471.6 730247.1 934138.3 689760.3 551794 495447.3 928486.7 757990.9 532192.8 460339.7 0 517698.4 457889.2 427327.7 593910.2 857580.4 577452 0 0 520793.5 1206123.7 0 399006.2 673445 1008394 453582.8 628872.3 600020.1 548949.1 337853.2 596165.5 654709.7 651668.7 0 633248.8 473753 590822.7 434577 500809.6 683739.1 325199.6 402097 577512.9 0 503106.8 0 433666 0 0 1489810.7 2536338.9 771942.5 624687.1 738135 1662891.6 565783.8 663605.8 369509.9 861652.3 641728.8 556217.6 794728.4 691004.9 0 459315.2 0 328465.6 528835.3 348708.2 539041.9 0 700077.6 471541 1669534 482000.8 497874.8 621066.5 574302.7 611343.5 664176.7 295620.4 514303.3 0 460668.8 0 0 790953.5 0 0 0 0 0 0 0 590508.4 329968.6 1777752 0 475023.1 0 439.2076_236.5 C01239;C10746;C12062;C14645;C15275;C15302 N-Acetyl-beta-D-glucosaminylamine;Phyllanthin;Naphthyl dipeptide;Estradiol-17-phenylpropionate;Estra-135(10)-triene-317beta-diol 17-benzenepropionate;21-Acetoxy-11beta17-dihydroxy-6alpha-methylpregn-4-ene-320-dione;17-Hydroxy-6alpha-methylcorticosterone 21-acetate;11beta1721-Trihydroxy-2alpha-methylpregn-4-ene-320-dione 21-acetate;17-Hydroxy-2alpha-methylcorticosterone 21-acetate;2alpha-Methylcortisol acetate 2M-H;M+Na-2H;M+Na-2H;M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=MCGXOCXFFNKASF-FMDGEEDCSA-N;NA;NA;NA;NA;NA 439.2076 236.5 4;4;4;4;4;4 439.2152_184 0 1010521.3 600224.4 520105.3 0 0 0 0 0 0 716034.8 0 0 0 0 0 0 0 0 0 0 0 0 455401.8 0 664530.7 622171.9 437915.1 0 485565.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644551.5 631145.9 1004503.9 704995.5 556639.6 473516.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 730618.2 0 0 0 571232.6 583041.9 0 0 0 0 792924.1 0 0 0 0 0 0 0 0 0 0 1113815 0 0 0 0 0 522891.8 531625.3 856812.8 855932.7 747235 697772.3 0 0 0 0 0 0 0 0 0 0 0 253057.6 0 846851.9 775345.8 0 0 0 681827 0 649870.8 0 0 0 0 388359.9 0 0 193760.1 0 0 0 691866.4 0 0 0 0 0 0 0 0 0 0 752559.5 754713.8 762133.7 619192.2 593492.2 666414.1 0 687762.2 0 0 0 0 0 0 0 0 260015.6 0 753671.7 0 0 0 0 0 0 0 0 699534.1 679483.3 471302.9 343999.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875065.4 847448 1088677.8 828404.6 602425.3 602012.3 0 0 0 0 0 0 0 247085.5 0 0 0 0 0 0 0 0 0 0 0 0 656720.5 614494.6 0 0 654159.8 0 0 0 0 0 0 0 0 0 0 0 624387.3 0 0 0 0 707601.9 743223.1 1133406.5 0 439.2152_184 C00528;C08867;C09668;C12062;C15021;C16932 Glycopeptide;Hellebrigenin 3-acetate;Fumagillin;Naphthyl dipeptide;44-(Diphenylethenylidene)bisNN-dimethylbenzenamine;Cinobufotalin M-2H;M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA 439.2152 184 4;4;4;4;4;4 439.2255_180.6 271431.6 0 1030289.9 672724 1005.1 47433.1 72714.1 80389.6 0 392538.2 53552.3 127666.6 0 163658.5 0 205358.4 0 0 0 126965.8 125983.5 0 28786.1 51243.5 0 0 256307.1 0 0 804855.1 0 0 0 0 0 529007.3 1126308 357822.8 175121.2 353901.7 107028.6 0 0 0 181793.4 0 264577.8 0 230867 331087.8 162525.8 77813 0 0 273244 308718.8 0 513260 0 0 239150.8 0 174398.8 427297.9 0 0 0 0 0 0 0 0 0 0 0 31176.4 191610.1 0 0 0 0 208177.8 220600.9 0 467429.2 178312.5 226238.7 158113.2 291510.5 0 812249.2 0 233001.2 60646.8 0 0 0 0 0 0 0 0 0 241087.4 0 0 0 0 184765.9 274131.1 0 183321.9 0 0 423079.3 182472.1 0 228571.7 0 172156.1 134037.8 341505.7 0 198998.5 128010.4 247866.9 132143.6 133126.9 215433.1 0 102335.8 331030.6 0 0 0 0 1487573.4 0 105090.5 254262.8 134559.9 273750 113393.8 128186.9 270502.5 280380.7 0 350240.2 1779313.6 896482.8 278902.1 321745.8 0 0 8026.9 3854.3 125121.9 0 354681.4 361919.7 293780.8 157636.9 0 356379.6 327354.2 208278.4 863878.9 0 0 1334179.1 0 0 35190.1 103361 15304.4 112591.4 187606.2 0 0 0 0 286470.1 0 383512.4 0 0 71376.1 0 0 0 0 1062946.4 0 0 0 0 0 18861.4 221875.3 376097.8 1423302.1 0 0 0 0 253607.7 631848.6 0 0 0 60820 0 0 0 252417.2 0 0 0 0 0 163880.7 0 121059 175841.2 0 126109.3 231429.2 382953.3 0 682156.4 48369.3 210609.5 0 0 0 0 267029.4 139323.1 298627 0 262972.3 687125.4 54582.6 491853.5 0 0 39108.5 439.2255_180.6 C07965 Tirofiban M-H Unique InChIKey=COKMIXFXJJXBQG-NRFANRHFSA-N 439.2255 180.6 3 439.2466_185.3 75320.2 0 213082.2 0 355969.7 511012.8 275114.1 190173.8 222748.4 239186 0 496490.5 234650.3 494672.3 467170.2 419798 93799.2 274547.7 437209.3 395910.9 254327.9 422307.8 415633.8 187041.7 473569.2 0 0 169907.3 150477.4 0 0 194299.3 0 419493.7 173064.7 243526.2 0 0 297514.4 535321.3 453411.1 129635.1 254130.7 0 404655.4 263314.1 352057.6 321307.8 0 0 0 0 0 0 332020.3 145568.5 564774.5 225826.3 408702.1 268099 347995.9 470207.2 98712.2 285738.1 657805.9 425293 0 323971.8 241381.4 245711.9 0 0 0 0 190074.4 118479 270628.4 251058.2 0 390675.3 263933.6 136547.1 388583.4 186487.2 367183.4 389902.9 394604.5 117575.6 412587.1 0 368886.8 0 0 266308 256713.6 326219.4 472874 0 0 0 0 0 0 166436.1 247322.7 0 244915.2 443208.2 321741 516408.7 464837.4 0 0 437383.9 0 255828 170764.7 0 378255.7 187493.7 262949.1 321987.5 362211 0 279858.9 426805.5 347980.4 332972.8 291528.4 0 198363.7 0 0 0 265564.2 0 220228.3 0 243811.2 310825.6 374432.9 0 442241.5 245969.5 402693.4 382027.8 0 45357.5 779661.7 0 0 0 243094.8 0 530667.7 229691.7 458959.3 0 361751.4 425974.2 0 393971 397581.4 289301.4 0 334788.4 321879.9 219543.9 0 201738 0 0 208525.9 0 0 71153.7 245940.7 206052.4 543401.8 477229.4 391895.2 519713.1 0 0 206911.1 127457 226787.1 147772.8 0 409566.3 0 163283.1 280669.4 304413.9 522223.5 0 0 0 0 0 0 0 0 550852.2 175871 397758.7 301664.7 263892.4 488178.9 282872.3 255825.2 183853 248058.8 0 216952.2 0 0 186658.7 282100.2 0 0 285287.2 100239.1 0 0 261742.8 0 198871.2 0 0 221990.9 0 436488.8 318972.2 0 0 265592.3 513532.2 0 192800.2 288940.5 407336.4 384129.2 0 0 0 657477.5 439.2466_185.3 - - - - - 439.2466 185.3 4 439.2704_64 0 152121.2 63598.7 68175.5 80159.9 90875 72355.1 15620 0 125638.4 7798.3 0 0 0 0 54481.8 0 106648.8 2305.7 0 0 42506.1 45132.2 99900.6 42550.3 24198.6 42708.2 0 68325.7 0 57440.8 0 21926.4 0 105752.8 97772.8 0 0 0 23011.6 0 55183.1 0 0 0 99223.4 3673 0 43825.3 51561 87002.4 107760.3 55599.3 66838.6 0 0 38758.6 51030 212251.8 67447 140975.7 57396.3 27302 18383.9 25816.7 61580 35827 70341.1 11777.1 21974.3 71208.9 15550.7 24566.3 25127.7 46985.1 65756.5 0 71191.1 14378.2 0 0 39819 28697.8 7829.5 19588.3 87404.7 41342.4 50573.4 52098.7 43648.3 71366.3 0 65467.9 23114.7 16708.4 23353.5 80537.9 163705.3 51053.4 130267.2 60451.3 45362.4 56592.2 73726.6 148353.5 57166.9 0 0 0 1987.3 0 20702.6 0 597.2 0 16329.3 5347.2 4038.4 70291.2 59220.4 107068.5 0 5031.8 51441.4 25538.2 0 32581.3 22646.3 68914.3 35409.2 35424.2 25680.5 0 87471.2 0 89240.6 65806.9 0 152183.9 0 96568.7 12892.8 125226.8 0 55418.9 76003.8 82455.6 84164.5 104092.5 76873.3 0 46021.9 33916.4 0 156292 27700.4 14997.3 97233.3 45388.1 0 0 37641 44832.5 52382.7 0 0 0 0 11953.6 0 0 0 0 67219.1 5232 677.4 118609.5 152845.7 0 0 0 0 0 0 81024.5 45074.9 35625.6 0 0 27109.7 69244.8 0 48879.2 59008.2 0 20669.3 100318.3 0 74760.3 85816.3 24427.5 43104.2 32095.6 0 6733.1 6440.8 0 97715.8 0 104363.6 20030.8 137829.9 99816.7 0 74003.1 0 0 48838.1 24487.2 0 0 15264.3 70507.4 39748.7 0 21383.6 16148.8 20922.7 0 0 14278.6 0 138188 15214.5 120567.4 0 90990 0 135375.5 63409.4 0 0 0 44882.7 24593.6 52302.2 31180.9 439.2704_64 - - - - - 439.2704 64 4 439.2729_192.3 538613.6 789484.2 895821 598905.4 354373.7 445221.8 1176242 77648.9 280533.2 0 177089.7 473916.7 253998.7 651297.5 482511.5 31894.9 0 1166523.1 135745.2 202931.4 245489.1 145508.6 85878 63929.5 981144.5 402599.9 365750.6 17980.7 812061 391126.6 577624.9 250113.7 315563.5 0 112359.6 268363.8 136209.2 0 41816.4 193275.2 864379.8 307972.2 334437.3 140319.9 0 2193262.9 0 295789.3 351868 340450.8 294857.7 330516.4 371771.6 363620.4 231311.2 581268.2 204908.8 480181.1 194382.9 300255.1 394433.4 208908 684716.4 723416 239090.3 320395.6 246271.1 329619.1 439815.5 2335209.6 310071.6 201480.8 181993.5 260338.5 507847.9 608598 2271383.8 468071 207593.7 465985.8 0 736296 391352.1 344367.8 156010.3 197595.1 193315.1 105302.1 464489.9 264736.6 123112.3 217923.8 178855.2 177117.6 150532.2 187274.3 779056.7 531008.4 401268.5 217581.4 210449.4 411595.3 351468.6 141227.3 962294.5 114276.3 1182387.9 0 0 242087.6 0 112455.8 0 215835.8 148699.8 234610.2 2249674.7 175017.6 584944.5 134388.8 204567.4 363034.9 319668.8 442577.7 281278.1 1353239.1 123336.7 636933.9 214077.9 83744.6 1402603.1 400287.1 240684.9 268144.7 1111641.6 485547.2 458089.9 333948.9 204448 0 0 116895.7 327440.7 648456.2 191584.5 176885.3 432793 447247 311458.8 73581.8 632795.8 684805.9 721229.7 175571.8 98778.6 879474.5 596554.6 79054 36748.7 0 0 142487.8 135787.8 510142 146277.5 483304.7 0 0 134098.9 1120525.7 348657.5 0 0 649407.9 765250 620892.3 609296.2 483187.4 15407.8 71222.5 0 124044.5 0 141917.4 162104.3 29995.9 71338 245537.3 0 295563.8 215204 786149.3 139603 783067.8 0 131560 2039321.4 1312299.6 549389.4 635285 515997.8 546446.7 154991.8 569114.1 296458.6 164769.2 2073348.2 177137.3 441246.5 112535.3 247522.5 150988.6 416149.3 617882 311575.3 206796.2 0 121955.7 589489.8 1486993.2 0 156064.1 634062.6 679572.4 342858.2 289594.5 297375.7 215275.1 292722.4 0 0 0 187133.6 493122.5 107120.9 40091.4 224772.2 0 308999 382016.5 170908 0 0 706538 1153360.7 482111.1 110759.6 439.2729_192.3 - - - - - 439.2729 192.3 4 439.2974_115.5 1214939.6 554434.9 77366.9 1013086.1 104232.9 758606.5 245934.9 1566148.4 2977422.3 77470 0 1168872.1 126278.5 822857.9 1204640.9 620967.9 0 179494.7 2426829.5 1137542.9 0 1472178.2 941073.3 2587225.5 0 40396.7 932512.2 1408052 1692740.5 0 0 1643158.2 1002568.8 0 415549.5 1308795.9 2196763.9 0 640233.1 495068.1 1365194.5 1190418.9 954115.5 643862.9 6949 702430.7 448865.1 0 1135460.9 119641.9 507195.8 838405.5 586093 683291.7 3566314.4 786084.2 405791.5 365456 133972.2 583197.5 528936.2 1762448.4 627955.6 3474617.1 748464.5 609578.4 2663062.7 540058.5 127729.4 130160.1 2744107.8 685894.8 359134.9 233946.1 648794.7 498162.2 1008834 342401.5 786015.5 298480.8 147704.6 351181.6 366166.6 258687.5 549788 2483267.9 526107.5 293817.7 2420481.6 168008.5 1290990.1 102949.6 688034.1 198146.8 138128.9 699046.6 363339.1 464729.4 571153.4 544478.2 1455035.3 994140.9 678665 1792549.2 96715.5 941618.7 1224922.7 3393.4 98350.5 1461951.9 48406.9 2827938.6 0 977991.7 0 61231.3 2083699.5 173762.3 0 1391764.2 774776.8 396977.4 149287.1 827797.3 371507.6 336738.9 2519710.2 39422.6 0 553215.1 541632.4 533650.7 301658 3675047.2 393325.7 587003.4 1022442.2 0 1368090.5 0 87703.3 0 762579.1 0 72727.7 527990.4 1558127.4 901928.3 1034842.9 788340.8 849530.4 483018.3 2496378.5 465075.8 1329244.2 519548 1003958.8 1302270.6 831434.9 150118.2 0 909596.9 261713.5 3248.5 846008.6 301435.5 18994.5 166553 871448.1 1281702.9 0 0 0 784955.6 369416.8 0 716404 60781.9 1207013.4 402882.9 272843.2 547828 326722.8 13815.1 2550511.2 138091.5 865527.7 0 856787.4 519567.8 530964 375563 4281576.3 2506889.2 466674.2 907603 1441309.1 1081904.4 501440.8 562545.6 542115.9 883169.7 968027.8 342231.5 1292504.9 1126341.2 1082141.2 748975.9 239327.7 1393186.2 596873.9 670520.7 5039044 121142.5 899069.3 155414.2 259771.1 639421.9 263433.8 1418675.2 256070.8 921224.5 800491.7 617281.5 0 2807859.1 127394.6 520613.7 357835.9 342247.7 486988.6 372993.6 365813.9 504832.3 0 129200.4 773029.5 2455995.8 917868.7 444142 525646.7 121703.9 60186.9 518691.6 539597.7 662026.8 1010744.8 439.2974_115.5 C06733 8-apo-beta-Carotenol M+Na-2H Unique NA 439.2974 115.5 4 439.2979_220.3 4380803.9 578745.6 2186218 2835751.5 654050.3 339559.5 1459188.2 1956658 139375.3 273189.6 874850.1 603763.9 186786 1648822.1 884387.5 346370.6 0 180119.4 185476.5 1763306.7 616473.2 570569.5 1070478.4 180985 270338.8 1221329.1 1311819.2 482089.8 438776.3 333304.7 291918.7 753715.9 533013.1 1081206 2347104.4 916324.7 166729.4 0 202758.4 326465.9 193605.3 210486.7 94975.7 773080.1 571051.6 266190.3 647572.3 98974.9 1438450.3 715073.3 1994408 2271840.2 1534732.3 2155678.7 15870.7 290911.7 37857.2 2008470.8 364326.5 670785.2 620786.8 1956641.6 196099.6 297491.7 608279 1207955.7 880352 293433.8 664697.9 1080677 1887678.5 786427.6 202457.1 968011.3 2651996.1 730116.7 579164 0 691353.8 225310.5 427632.6 443885.2 167529.7 0 339320.7 0 210658.8 969897 549745.7 972629.9 1316648.5 918931.2 1029971.7 322998.2 334180 484278.5 359300.8 1787831.3 3147111.8 824921.9 696326.6 1137184 816495.8 253276.2 2539654 1809029.4 588491.6 616090.8 1436093.2 1075823.6 448565.1 341696.7 322474.4 473853.6 857512.6 486573 300898.3 381381.2 456141 442040.8 363575.3 397822.2 535369 1334699.4 720364 5047913.2 533355.3 450793.2 621016 358977 956872.3 473747 723477.6 410823.9 662004.5 319617 469303.6 546561.7 506703 2140806.4 0 471177.6 512326.4 0 470089.3 3133019.9 1144355.9 1052622.2 648888 1574567.6 2694991.5 1817667.9 264206.8 602657.2 337561.8 144856.4 608929.7 155044 306652.4 1383575.6 409050.9 270320.1 305080.7 655539.7 372693.8 1446736.9 334157.2 1448959.2 3182146.5 356559.4 585832.5 0 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2514791.2 4153678.5 2535233.7 1561415.6 1795430.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203234 0 0 0 0 0 3727764.8 1658896.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2504623 2344139.4 2643944.5 0 440.93_30.9 - - - - - 440.93 30.9 4 440.9621_19.2 60344 0 58418.2 369538.6 884694.8 1001243.7 799218.2 658882.4 31838.7 870384.6 403463.5 81992.4 81877.1 62814.8 410903.7 690326.8 405550.5 175648.7 39873.3 325080.5 98068.4 168234.7 55805.2 196810.1 102856.4 5905.5 15665.4 433152.6 56660.9 36203.3 8414.8 1697556.1 253670.5 57175.7 83571 357921.6 858719 75137 94484.5 132156.2 618072.8 451682.1 251669 276430 20400.7 256253.3 106348.9 556040 47085.2 68546.3 576673.7 0 0 440854.8 128565.5 113400.6 131159 139198.9 425747.5 0 157155.6 113989.9 373489.9 621212 104269.2 526195.5 0 242629.4 118785 113071 378551 147953.3 113730.9 0 0 0 252408.7 457237.1 94089.7 120831.9 572887.2 112598.9 82726.4 140803.4 145793.2 113062.7 156246.5 125490.4 1093903.9 136043.7 281112.1 1916321.5 0 755331 87942.5 98839 0 143314.4 0 0 0 0 0 766591.9 20014.2 677236.8 130976.6 438090.7 233058.2 0 0 256246.3 37482.6 0 0 630322.5 72192.8 315748.9 130707 399958.8 1206451.9 12348 211277.1 0 41716.1 65459.9 554814.5 0 63077.5 196187.9 203229.3 0 176418.9 41933 14025.9 60826.5 487080.8 1565581.5 46609.6 175226.2 467184.2 164862.1 196022 653783.4 75166.6 0 0 0 0 487471 68412.7 146983.9 458139.1 0 982026.6 730377.3 47049.6 619062.8 331061.2 71966.5 792313.3 52612.6 613061.7 17099.7 109432.9 409490.5 419193.6 0 48196.2 105606.7 3357.2 81427.5 681807.5 9944 65190.7 35727.2 475387.2 41718.5 741654.5 97412.8 98510.3 22787.9 180890 1142620.3 198846.2 44545.5 124359.5 399660.1 0 66072.1 94053.2 548192.5 38389.6 587969.4 1029111.8 108566.1 0 0 0 0 66584.5 0 0 352913.5 111009.1 230300.1 379656.5 90651.3 390471.6 119562.5 594692.8 0 101346.7 78773 234950.5 82664.2 0 0 264713.2 102856.4 415608.7 79567.4 0 0 345328.4 237051.2 84326.6 76443.4 0 76355.1 0 0 114262.7 318594.7 0 142363.6 133324 925558 0 125755.3 137272.7 221447.3 400822.3 1573298.2 61886 1339042.5 407165.8 440.9621_19.2 C18861 Hexaflumuron M-H2O-H Unique NA 440.9621 19.2 4 440.9906_46.6 0 1568558.8 1686960.8 1845382.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353805 2100707.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522916 1780925.8 2717047.8 905844.2 2275439.7 2038809.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1459114.9 1950012.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1689493.4 1963996.3 2665474.7 2573969.9 2231376.5 1806786.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1642134.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1666998.2 1583764.5 2183840.3 2473143.7 1954248.3 1113346.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2031559.7 1324575.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177852.3 1161228.7 2513256.2 1259348.3 2138293 2114893.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2271500.6 2367794.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306190.3 1211340.9 1875942.3 0 440.9906_46.6 - - - - - 440.9906 46.6 4 440.997_190.1 997817.7 0 0 0 144715.6 161257.5 199953.5 161316.5 135441.4 173758.1 112465.5 140811.7 162652.2 168288.6 146330.4 119574.8 150337.2 164840.3 230883.5 149925.4 147773.5 95928.7 126758.1 99655.6 246582.2 0 0 325686.2 135823 582267.7 145802.2 146984.2 91761.5 136538.2 186155.6 473169.1 328002.9 121696.7 185437.4 0 152698.4 106783.9 124961.3 115859.2 135061.5 151017.3 139242 128215.9 0 331942.7 111643.4 73701.7 0 0 236999.5 249943.3 185011.5 249354.1 222165.5 184585.3 199673.3 715859.4 115126.3 163258.1 657818.3 182203.6 132071 213297.8 189237.7 253245.8 206217.3 182853.8 209469.7 221499.4 0 0 158658.8 134225 96500.7 98957.6 40065.4 85482 244997.2 143661.7 86531.6 138381 98006.3 136365 161089.4 45236.8 277261.3 145821.9 139035.6 241374.2 203281.1 287663.9 98982.6 23206.5 0 0 118891.4 0 0 310556.3 64646.3 123184.5 255953.1 248183 280572.8 272325.7 314270.4 175237.7 309931.4 295187.3 211613.4 65327.9 0 226082.9 231088.6 144688.7 135854.9 265973.8 170039.5 0 300128 40401.1 513078.8 160806.5 26097.9 140426.1 131436.6 89825.8 273709.3 241880 131752.9 216744.4 289393.2 0 174409.7 142174.2 56664.6 224255.5 141902.4 235344.9 218554.8 80500.1 0 0 0 158215.5 0 0 330183.3 251021.1 454261.3 245442.2 108878.2 86134 176243.9 243113.9 115633.9 168524 152734.7 194196.2 177114.8 0 248114.8 124137.6 718333.8 63925.4 116572.2 133052.2 130158.5 0 266705.7 0 647867.9 226514.7 179702.9 73018.2 132003.5 84907.1 135730.2 202387.9 177688 269476.5 147700.3 154428.1 156225 88084 168697.1 211809.1 152109.2 0 117008.5 95297.9 0 0 75468.5 0 0 0 226438.3 288576.1 231268 280371.9 306605.2 252718.1 234061 217781.2 280582.4 88133.4 185486.9 258508.6 280764.1 270821.6 196372.5 255574.5 197741.6 191428.8 188752.4 214842 0 0 198049.2 255687.7 136981.3 183338.7 134033.6 160483.3 127682.8 16203.6 6032.1 0 0 177183.1 145168.5 317449.4 160777.4 284782.5 80496.4 187759.4 206538.1 0 0 0 0 440.997_190.1 - - - - - 440.997 190.1 4 441.0673_83.5 0 828083.3 944992.9 641164.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593723.3 570439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210530.2 601599.3 461626.8 0 733635.2 324176.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323094.8 1057366.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1164490.2 541965.3 851690.6 560843.5 491579.6 611064.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1357633.4 0 0 313288.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1423957.9 1630234.7 812201.8 869779.9 1359400.7 1163523.8 0 0 0 119335.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1668787.9 1072029.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624379.3 517917.8 670183.8 719107.6 1649876.7 1387307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1072674.8 560188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100085.8 1012946.5 744407.8 0 441.0673_83.5 C13973;C18570 Methicillin sodium;Meticillin sodium;Sodium methicillin monohydrate;Chloridazon M+Na-2H;2M-H Multiple NA;NA 441.0673 83.5 4;4 441.0904_41 211975.3 0 0 0 681392.9 565406 853021.7 650005.7 1503476.1 966944.3 1841008.3 1499626.6 540149 1319679.1 1253638.6 1450011.4 1392999.8 1470890.1 1504957.1 753880.5 936365 0 742003.8 1742625.5 237381.7 0 0 2278820.2 924069.9 1666476.2 1851022.7 671759.7 1018129.1 768635.6 2807401.6 575350.5 2317962.9 225516.4 2930371.5 1209938.8 1093473 2053148.3 1397156.1 744072.3 923007.3 720271 1496423 2952452.4 0 0 0 0 0 0 2154843.3 0 1359938.3 1223795.1 704782.3 707520.5 1246758.6 810576.1 0 1430513.2 1104327.8 1083176.9 1264042.6 1541044 496225.6 277691.5 1186053.7 1307525.9 1444751.9 0 0 0 586324.9 1492037.3 760288.8 118010.7 2196147.6 1514670.6 0 705542.6 1263437.5 1591395.1 1589691.3 0 863387.3 1452145.8 1585202.4 2998339.2 2684837.9 196839.7 611192.4 1019981.9 862580.6 0 0 0 0 0 0 936176.4 1234102.8 1339742.6 651579.5 442356 639766.8 842724.2 689724.9 1657165.5 704884.4 933444.4 2511568.7 322124.8 1591293.3 1200840.8 823100.6 895254.6 787963.4 1483006.8 1743072.2 0 537922.1 497960.8 3045744.5 1269224.8 2492246.7 931331.7 1526287.9 2097529.8 1387739.9 2543794.7 1719761.4 1548899.8 732096.9 0 550031.9 715159.9 1841929.1 0 861828.6 1255230.4 2640314.2 363495.1 0 0 0 880610.3 649075.2 1742361 756655.8 625487.1 1462756.3 0 1229216 1797388.3 2979449.8 537317.7 2439518.3 1937570.2 424833.9 680116.5 1890975.5 0 587445.6 1862144 1150533.2 687044.7 567538.9 726512.3 2042606.7 0 1080567.5 1499827.7 0 301688.4 679442.4 1153082.6 1114204.2 0 2136005.5 1333140.8 1823535.4 2294838.8 1067295 1997525.1 471812.7 867946 1553370.7 1482155.8 0 2528742.3 591238.8 1085279.9 1002421.2 1078594.9 0 0 0 0 327283.3 1440077.3 1393683.4 268813.4 698572 612246.8 780445.8 0 1387676.1 981423.5 743904.8 1274549.9 0 874621.9 928800.8 1113278.1 752009.8 1509792.8 2043309.7 878323.7 0 0 1020778.1 1690151.3 1818586.1 0 504748.7 1499122.8 1690222.8 3696081 673344.1 744779.7 0 1277196.3 968666.8 2407216 0 933400.1 0 2145119.4 2332006.3 0 0 959574.7 795216.4 441.0904_41 C11561 2-(4-Chloro-35-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide M+Cl Unique NA 441.0904 41 4 441.1119_35.2 0 0 0 0 0 0 1675587.1 0 0 1726547.6 0 0 0 0 0 502789.5 0 0 0 858910.3 0 2268826.2 1625079.6 0 202981 0 0 0 1417856.6 0 0 0 4620449.3 0 0 3578392.4 0 0 0 0 0 0 0 0 1743166.3 0 768012.7 0 0 0 0 0 0 0 0 912996.5 0 0 0 0 0 0 538937 483074.7 0 2355562.8 0 1931077.7 0 1724142.7 0 0 0 0 0 0 0 0 0 0 0 0 2988943.4 0 0 0 503302.6 2867855.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052563.7 0 0 0 0 0 0 455843.7 0 0 0 0 711231.8 0 0 0 650994.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2403282.7 0 1861921.7 0 0 0 0 0 0 0 0 0 0 1996252.8 0 3483304.8 0 0 1902577.4 0 0 0 0 0 1136202 0 0 1751297.8 779336.4 0 0 1056041.3 931112.1 0 0 0 0 150009.4 0 0 0 0 0 0 0 864251.9 0 0 0 0 0 0 0 3296354.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2982445.9 0 0 0 1009519.9 719429.5 0 0 918913 0 0 0 0 0 0 0 1159662.9 0 671429.6 0 0 819413.1 0 0 0 0 0 0 1381631.4 5031302.3 0 1418287.3 2436458.1 0 0 0 0 0 441.1119_35.2 - - - - - 441.1119 35.2 4 441.2304_193.8 0 0 0 261759.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117806.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301605.5 0 354838.2 323557.5 69873.4 338828.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340889.3 208856.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354369.8 377236.8 563942.8 514240.9 269727 77134.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129479 0 0 0 136299.4 0 515940.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434797.9 353557.1 426091.9 397436.9 41756.8 335306.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592582.1 506037.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485354.4 328459.8 330283.1 628608 289293.6 282967.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187239 514063.7 0 0 159548.7 0 0 0 0 0 0 0 0 0 0 0 121624.6 0 0 0 0 0 449374.5 547254 0 441.2304_193.8 C16931 Cinobufagin M-H Unique NA 441.2304 193.8 3 441.2465_185.2 0 3603462 1587800.3 1858428.7 1342887.5 661955.6 195785.3 510942.6 450940.8 432975.5 699672.4 916770.2 553849.3 2573702.8 1685957.8 480734.2 964407.4 1554566.5 1048754.4 1206436.3 854769.6 1370591.2 1382720.7 1165248.9 1686971.9 666113.7 533159 1480026.9 2905626.6 1793456 1891244.9 1702248.8 1589367.4 1308110.7 2189076.5 2594790.2 2376424.6 459699.4 760211.9 1042050 2222006.7 1545272 1523724.3 1235870 984571.5 1715284.6 878545.9 1194515.2 872711.4 549213.1 2547054.2 945097.7 1214399.7 1202006.7 1265175.4 1201694.9 1134354.4 1198000.6 1242266 1092113.3 1347451.3 1329539.3 1176062.4 9963421.2 1132659.8 1254976.8 1152506.9 1067891 1236184.1 1215616.8 1202609.6 1215417.7 1116595.5 1376719.6 1297937.2 1346310 1437983.8 1326369.9 1209140.4 1534625.5 1215757.9 1585602 1441305.1 1163394.7 1064125.9 1042044.3 1042084 1128413.5 1175920.9 1121433.5 1182951.6 1131644 1018862.7 1292611.7 1183000.6 1022913.4 1596160.1 1157572.3 1028737.8 1081010.2 1228958.8 1097628.4 1328277.6 1302823.4 2675768.9 1037429.5 1496490.4 669976.1 1375853.1 1459753.2 2614779.7 709308.2 1692320.1 1174937.5 839708.7 890395.6 1559370.8 1499144.6 3928268.2 1670306.5 1288539 1078042.7 995585.2 1521833.8 1934675.9 494104.3 1752103.1 1876539.9 590468.5 615313.4 0 1356908 2371323.7 927332.5 2019054.2 2478496.6 577340.4 0 1650744.9 1546179.4 1504669.8 290981.4 3183479.6 1630422 1183355.6 1364760.5 765042.9 1047629.6 1404531.1 0 0 0 1166059.1 1793601.2 2277993.3 2501308.7 0 2417000 1600030 1639843.2 278411.1 993134.5 1123532.3 2977079.5 0 2454942.6 1172778.4 972732.6 1065068 1325649.8 2018257.3 1556471.5 1838282.1 703847.2 0 203676.2 2520855.1 888060.5 1514051.8 1833862.7 1432640.1 741390.2 1596782.4 2224399.1 765051.1 461899.2 2042688.8 648015.3 3008562.4 743660.4 827729.3 2821258 1578418.4 738721.1 1741625 1812463.7 0 787694.4 1669027.8 448851.3 0 0 0 1495181.2 1254013.1 329845.5 0 1915636.3 1569207.1 2103746.8 2900740.6 2114107.7 0 2445041.9 2148187.5 2800111.7 1617262.5 2539816 1996243.4 1823190.5 173074.9 1665830.5 1372656.1 0 1831474 1539666.3 1717020.9 1810771 868529.1 1356513.6 2278798.2 2219117.1 1703044.6 2295654.9 328575.6 1491276.8 2317587.7 2725840.5 2839296.3 1921005 1311999.1 766790.2 825234.3 775005.6 678311.9 356652.2 0 441.2465_185.2 C02029 Dihydrozeatin;2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol;N6-(4-Hydroxyisopentanyl)adenine 2M-H Unique InChIKey=XXFACTAYGKKOQB-ZETCQYMHSA-N 441.2465 185.2 4 441.2627_267 101009938.3 23865875.5 25513177.1 19681353.6 21639231.5 19788645.1 29993430.3 23516221.8 29587244.8 21945298.1 22175076 25012625 33546675.7 19595818.8 29176681.2 20639502.6 17678187.1 22765412.7 29847225 39964381.3 22938763.4 22098030.2 26292433.9 22917899.5 45379450.8 29290304 12582657.5 21933414.3 45625379 19685688.1 17183320.2 14609574.1 18992060.3 42829775.3 30636103.9 33636339.4 30496706.4 15101242.1 47718844.7 25471552.6 47834394.4 23353769.8 44411119.5 21414658.9 35917944.9 40794167.3 45755560.3 42278028 15171285.1 10620312.4 17316127.7 6811499.4 8650979.4 3832794.1 17088005.6 28709594.5 14543245.4 15789179 65801251.5 38124646.1 36692225.9 34669460.4 18669469.7 18054973.9 27480060.2 43187325.9 19094776.7 11872432.2 36979899.3 18931865.7 35996858.6 23866946.1 23440333.5 34628623.6 23974672.6 8838515.8 13886475.1 33009314.6 68734882.6 34038603 22199425.8 26492394 43134537.1 22961334.7 21754994.8 32377156.3 24353838.3 25210712 57399412.7 42641873.7 21985593.4 26445705.2 29082076.7 45303521.1 28716211.6 52662866.6 43768445.7 33158583.9 28270366.3 22533184.1 25290362.8 16959033.6 12305204.8 8916909.8 26791129.3 32137718.4 38900139.4 23687095.4 33236312.5 36811395.8 18985787.4 23003235.7 23656472.7 22722485.6 21292320 34453096.3 25946484.4 15722325.5 37409687.1 32781880.1 31307974.1 17415798.1 37650412.8 24153569.5 23810328.1 52008073.4 83682745.4 47414374.8 58610020.7 21044628 23013607.1 35036643.3 36160764.8 27635914.4 25621983.6 43456799.8 35599431.5 24136551.3 54884434.4 60767087.1 49139475.1 34369932 13388391 23946908.9 21735118.8 21500139.7 9749255.6 9705218.5 9690282.5 15264954.2 17104955.2 8580621 31979669.4 15678476.2 66647814.8 17152088.5 59087217.4 64550774.3 26738592.2 47254406.9 29233785.1 23448998.2 31898917.3 28509257.9 59489139.1 49439381.4 43180460.1 38451866.3 30535571.7 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266860.3 186874.2 0 290194.1 275551.5 181143.3 0 260748.1 250040.3 189739.2 189323.7 157131.4 259565.5 178741.8 222396.4 285618.5 305575.8 229580.2 217016.4 219818.3 261550.3 193413.8 172713.5 132662.1 170335.8 61797.7 52361.9 244996.9 85874 83025.3 100234.4 106979.7 61028.9 87745.4 135022.8 84665.7 73969.5 78522.9 133080.9 51069.7 97400.6 54753.6 41129.9 98070.1 217597.9 125990.4 114808 205204.3 146363.4 143365.5 92666.1 115985.6 109921.3 149626.4 114282 82026.3 87069.9 210488.6 331374.9 201870.7 193818.9 145178.8 196210.6 178259.8 174848.4 138581.4 97322.5 65307.8 82757.5 159780.8 233188.6 330734.3 270529.4 256389.8 226184.1 355099.4 225227 227278.7 240921.3 238919.4 269340.3 229633.9 275319.3 322928 201697.5 165497.5 198009.3 81759.5 81874.2 37045 61736.8 22918.2 0 238590.5 111999.6 0 365577.4 230795.2 193873.1 325529.8 212126.2 143859.2 163988.6 249798.7 84377.2 121883.5 105580.7 0 0 0 371648.8 54839.2 61657.2 106067.1 43512.4 121054.3 134302 133410.8 94523.1 284833.5 94119.3 92876.9 105957.8 126427.3 204371.2 107863.3 61984.6 141151.2 169526.3 0 0 122313 0 198987.6 0 163221.5 185867.1 89171 0 0 113334.2 0 155515.1 151755.7 0 229736.5 0 492952.8 276506.3 162270.9 241173.1 273234.5 258094.7 123732.9 70228.8 111848.1 0 0 123311.3 164020.5 48087.2 0 183527.4 193573.6 0 113852.4 0 0 0 103034.1 83738.8 0 71654.4 0 103796.7 0 270891.4 107231 0 199508.8 191357.9 154896.3 55568.1 141054.3 124508.9 85864 98609.2 123307.8 136529.3 162831.3 265012.8 177005.6 355136.2 117209.3 196044.4 0 112810.3 0 143801.4 117483.3 0 0 0 0 0 0 0 0 121028.8 0 0 87658.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108011.9 442.9925_153 - - - - - 442.9925 153 4 443.1057_45.9 104414.3 0 0 241300.5 412254.6 129637.1 438970.9 224792.6 978646.7 674141.7 0 0 79402.4 755798.3 0 771711.2 942721.3 780040 1675157.6 527247 784659.3 447917.9 405819 621432.4 348496 0 0 2738337.4 271373.1 0 612694.5 452157.6 873457.7 486232 2195981.7 0 792768.6 0 1119852.8 0 172221 736052 0 455427.5 634039.5 0 912109.7 1313242.2 0 0 338292.1 0 0 0 479710.5 0 390259.4 430180.8 528171.4 0 1263542.1 394412.1 0 689978.6 876321.3 243385 349298.8 0 390089.1 0 0 0 205039.8 277750 0 0 0 449943.5 295833.2 318967.6 1917331.5 434897 0 313345.9 696980.1 630585.8 1320743.4 0 336817.3 0 1214617.2 2073573 2331801 802923.8 557494 478846.8 525708 0 0 330662.6 442522.8 0 0 265732.5 658068.2 1685947.7 411044.1 181293.5 0 329782.1 683485.9 525614.5 274533.8 0 905394 0 0 0 47063.9 946644.7 512624.4 0 903995.8 0 616881.3 386975.4 1337513.4 0 962849.1 332382 2268406.7 941894.7 292790.6 1197748.6 2010395.3 733083.9 116172.6 0 437550 0 0 162583 870997.8 93016.5 1339113.6 0 0 0 318464.3 543691.4 698303.8 432291.3 1164712.6 0 0 0 832692 1771891.3 2389977 236748.7 874537.2 593070.5 377602.9 0 0 0 0 317487.8 431818.3 278158.4 102044 0 1250747.2 0 0 0 0 412848.8 0 395440.6 0 376891.8 341080.8 0 528637.1 446216.9 759895.2 0 306796.6 0 613617.4 0 2084685.4 0 0 0 0 0 0 0 0 0 0 0 0 0 395047.4 111866.1 599227.7 0 0 416537.6 325356 0 105260.1 0 472793.6 1206407 324193.4 0 778970.6 264590.4 0 0 0 0 872245 159009.5 0 726764.9 1924519.5 2234548 287203.1 0 0 0 0 0 0 547289.7 0 871118 1065196.6 0 0 985803.8 0 443.1057_45.9 C15696;C15712;C17214;C17215 Melithiazol A;Melithiazole E;Cystothiazole A;2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+Na-2H;M+Na-2H;2M-H;2M-H Multiple NA;NA;NA;NA 443.1057 45.9 4;4;4;4 443.1132_182.7 226260.5 0 175307.2 154962.9 291295.3 196467.7 202315.3 161601.5 228907.1 177480.9 0 0 267016.8 143657 229793.9 150534.7 246665 219775.2 222942 204578.9 154373.8 228179.6 237447.1 164441 0 208817.2 202239.4 100050.8 531087.2 165590.5 193005.3 203889.9 180906.5 195971.2 121848.2 224512.7 144759.8 206085.3 187858.7 262949.3 232171 241259.9 211372.6 198605.4 211840.6 200722.6 206237.1 174436 164599.4 164267.5 0 204324.6 156750.1 176391.9 0 0 0 189878.9 199378.9 0 152052 184615.6 292565 165779 210448.1 92624.5 0 182009 0 230396.9 0 0 197572.6 216825 219673.2 199927.7 0 183719.3 149811.2 188759.6 232903 335507.2 209181.5 222210.8 0 225957.3 243956.1 170486.1 211303 183546.2 219076.3 209485.3 179189.9 232952.5 216104.8 197397 92164.9 509883.5 209976.9 174043.1 234503.2 0 0 329761.6 238844.9 238381.8 268048.1 168687.4 301879 132666.1 256916.1 119353.3 0 0 0 0 0 229177.7 217909.4 293634 234284.8 0 223544.8 215219.1 171863.8 185157.4 209580.5 108495.6 223938.2 235238.5 170246.5 179433 246971.2 165185.7 173702.7 283949.9 194749.5 197378.3 0 0 151141.7 0 195873.4 171840.6 155280.9 0 0 0 166128.3 147106.8 147950.2 0 0 0 223047.6 0 215003.1 162129.5 190975 112530.4 234867.2 0 0 232238.7 0 179065.5 0 202778.7 87217.9 0 0 227826.1 208637 0 325062.4 0 0 245230.2 0 0 0 0 228372.2 0 0 342959.8 195069.1 137549.7 0 0 0 0 0 193166 0 0 243061.9 174851.1 0 0 103506.7 177922.2 0 192842.8 0 123776.2 185478 0 243554 0 0 373986.9 0 0 152673.2 0 212255.9 198499.8 116703.7 0 0 176815.5 219074 134776.1 267071.9 0 177622.3 237156.8 0 179700.9 153591.3 246007.7 247103.1 277972.1 161119.4 221963.1 0 232389.3 231748.1 0 0 155329.4 225774.2 228932.2 185464.4 221664 0 443.1132_182.7 C11644;C11660 Lamiide;10-Hydroxymorroniside M+Na-2H;M+Na-2H Multiple NA;NA 443.1132 182.7 4;4 443.1556_42.6 4482205.1 2489772.2 1466725.8 1389760.9 2127061.1 6069704.3 5088019.4 2470367 3432800.2 2913004.1 3137044.1 3267221.9 4914059.6 1359184.7 3067959.3 1324278.7 1432712.4 2042552.5 2169375.7 3825705.3 2711425.3 6092936.8 3617576.4 0 2486470.5 945252.4 987915.3 2090585.9 7779196.9 2812186.6 1456874.9 2203707.6 5696737.7 1607759.1 1874697.6 4590885.6 623456.2 2360535.8 389473.7 4937185.1 1761090.9 2500520.3 2039019.2 2565901.8 2125018.5 5896106.8 1428468.1 6910.7 1311816 1377493.5 2370167.7 1911999.5 1024448.8 1557383.6 4310264.7 5353622.6 2380519.2 2315270.8 6354429.9 2110718.4 3609578 2250896.7 5748809.1 4052725.7 3527092 3614439.2 7714328 2486710.1 7231403 4181283 1325760.1 1789466.3 886573.8 1335440.3 1155014.1 1066491.3 1324030.1 1316928.5 1046810.7 2477129.3 3980794 2665731.3 5303241.3 1541407.4 2768692.2 5839071.3 2796567 3240273.8 1707031 2135780.6 4640483.3 3051995.8 4302497.9 912239.5 1573067.3 549934.6 3364040.8 972651.9 582033.8 1623020.6 2384355 536236.6 588914.1 4136124.4 958342 0 7443827 2238942.2 1964902.5 2065428.6 5286658.5 3319806.2 5673464.7 1583154.3 3289835.8 2657143 2358465.8 2044873.6 1582280.8 2796190 1447537 3029980.2 2879887 914608.6 1166059.9 2293590.2 2640901.7 2934259.1 1276800.6 724668.1 1001610.6 3276441.9 6458230.1 3115580.4 884889.1 4059122 5019542.6 0 2328124.2 1611413.1 3441550.2 3238104.1 1067130.7 3955837.8 4291338.8 4637161.3 3440421.3 3386343.5 4709861 2449494.8 2045072.4 0 4233515 956257.7 8923645.4 1812898.8 984026.7 2725238.4 2755384.8 2206132.4 0 1967089.6 1556435.8 1824800.9 2010712.6 0 4490188.9 7366931.2 0 1101310.5 1902611.3 1542911.6 0 1728582.8 987920 862622.5 2129903.1 3043032.2 3768530.3 4618271.3 1021785.5 1553843.7 7302052 929540.4 3573805.3 3043067.3 2967864 1525558.6 3367768 2771588.8 1388155.2 2830544 3914395.6 3789335 2943863.4 3929396.5 2373583.8 2499089.1 2123312.4 1963929.3 1355947.4 1377417.1 2486656.4 2658494.6 4106456.4 2442943.8 3233848.8 2756005.5 3654550.5 2495783.9 5208456.3 5223027.6 11531623.5 2173093.9 4502380.2 2891835.3 4041362.9 0 3215526.5 3700786.2 1875936.9 3207439.7 1423480.2 1542613.1 2899306.6 2074667.7 1651777.6 4344612.4 1477558.2 1859699.5 1504952.6 1948563 3221006.2 1321351.2 0 2086929.8 7146203.3 1648685.7 3350317.9 2059040.3 1896180.7 1553668.1 1405742 1200730.8 1399977.4 1537581.7 2442368 443.1556_42.6 - - - - - 443.1556 42.6 4 443.2109_38.1 0 0 0 0 319047.6 0 0 518409.5 0 0 0 0 0 0 0 0 1822771 327414.2 0 0 0 0 0 1478976 0 0 0 0 0 0 1667359.4 772968.2 570255.4 0 0 0 1380785.1 0 0 0 0 531307.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709989.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650501.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840642.4 0 164830.3 0 0 0 0 0 0 0 0 0 0 0 1927478.4 0 412743.8 0 0 0 873825.2 859311.2 0 0 0 0 0 0 0 0 660482.8 0 0 1021673.1 706553.6 0 0 0 1014594.1 0 0 0 0 0 0 0 0 0 0 0 0 1718341.9 1747549.8 0 0 873644.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454598.9 0 0 0 0 0 924373.6 0 893872.4 666347.6 341597 0 0 0 0 240640.1 499395.3 1163550.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1239276 335716.4 0 0 0 0 0 505508.6 0 408949.6 0 0 0 787843.4 2195634.7 0 0 0 692706 0 746554.5 0 0 0 0 0 0 0 0 0 868085.4 0 1162459.6 749008.2 0 0 0 0 0 0 443.2109_38.1 C12888 Hydrocortisone succinate;11beta1721-Trihydroxypregn-4-ene-320-dione 21-(hydrogensuccinate);Cortisol succinate M-H2O-H Unique NA 443.2109 38.1 4 443.2414_190.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140246.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88755.2 0 375337.8 199117.2 149098.3 0 0 0 105746.4 0 0 0 0 0 0 0 0 353424.6 0 0 222321 327922.5 175925.7 0 200283.2 294456.3 0 140547 0 0 0 124389.6 123454.3 0 0 0 298122.9 311895.6 256827.6 83480.6 0 0 0 0 0 0 0 0 0 176946.2 153516.7 0 0 0 0 0 124752.9 0 0 135912.5 151227.8 0 195171.3 244089.4 0 0 103951.5 0 211537.7 0 427587.2 0 258368.6 156141.8 185312.7 0 221348.3 0 0 0 0 0 0 265322.4 0 0 0 0 129103 0 0 0 0 0 0 0 0 0 305421 0 0 249782.4 241692.4 0 157369.4 0 152170.6 407644.2 0 339417.4 0 0 0 0 200523.4 102988.6 224226.3 238054.7 0 0 0 338809.8 107289.4 0 0 185513.9 148331.1 79192.8 0 0 0 236897.7 156648.1 0 0 121330.8 0 0 0 245076.9 0 0 0 0 0 0 62623.2 208647.6 123054.2 0 0 277040.3 363605.6 238677.5 269529.2 220674.3 230909.4 194796.3 343920.1 332863.6 67088.2 269312 230456.1 335083 0 238948.9 109371.9 107135.4 139454 245457.2 0 146959.2 299640.1 128624.3 163266.6 387213.4 138544.2 148883.9 0 89443.2 311695.7 302549.6 192841.9 223936.4 168592.6 292291.7 0 59925.3 0 0 0 443.2414_190.9 C16923 Bufotalin;3beta1416beta-Trihydroxy-5beta-bufa-2022-dienolide 16-acetate M-H Unique NA 443.2414 190.9 3 443.2551_82.8 0 0 0 0 0 283756.2 0 820847.4 264859.6 0 0 0 0 0 0 0 0 0 282226.3 0 0 0 0 0 301083.9 0 0 0 0 0 0 1825832 0 0 0 0 0 293895.3 300558.6 0 0 0 0 0 0 655005.2 0 0 0 0 0 0 0 0 0 0 0 29750.3 0 881948.9 526301.2 2587691.3 0 0 1119173.5 0 0 0 0 0 4311549.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459546.9 0 658597.3 0 230928.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211209.1 0 0 0 0 0 0 0 430810.6 0 0 0 0 0 0 0 0 0 0 0 0 0 281557.8 0 0 0 0 412669.9 0 0 0 0 0 228398.9 0 0 0 0 0 0 0 940575.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104112.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112715.9 0 0 1069991.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3447785.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447942.6 0 0 0 0 0 0 0 0 0 0 443.2551_82.8 C00695;C01558;C04661;C17644;C17647;C17649;C17650;C17654;C17657;C17667;C17668;C17726;C17727;C17737 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Hyocholate;Hyocholic acid;Iocholic acid;gamma-Muricholate;alpha-Hyocholic acid;3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;6alpha-Hydroxychenodeoxycholic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-Trihydroxy-5beta-cholan-24-oic acid;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;Bitocholate;Bitocholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;omega-Muricholate;omega-Muricholic acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;NA;NA;InChIKey=BHQCQFFYRZLCQQ-UTLSPDKDSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=DKPMWHFRUGMUKF-CRKPLTDNSA-N;InChIKey=DKPMWHFRUGMUKF-NTPBNISXSA-N;NA 443.2551 82.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2 443.2595_268.6 37293687.9 7140967.2 5957593.8 5167139.7 8285482.5 9957077.9 5567969.3 5652765.2 6826582.2 2214499.9 8371969.7 6466614.9 6666749.7 4577860.2 7209353.9 6384449.5 6995083 8201230.8 6580807.9 9948293.6 6791912.3 5301802.6 4757672.1 6867755.2 11270543 6965927 3814995 3883332.5 13311429.3 4637920 5682361 6826774.3 5811801.7 9935105.1 10537740.7 15972015.9 12918340.2 9957691.9 7491769 7728749.8 15740055.6 9719559.9 7914947.5 5540918.1 13980034.3 13364377 5871082 10572938.6 5886288.4 6666727.9 4646809.5 123776.7 6221559.6 854408.5 3329585.8 2801080.4 4999850.3 6857978.2 5895369.2 8486030.5 13405498.3 7587455.9 7628489.4 3004523.4 4065532.8 12643625.9 9207073 3909859.8 16180319.6 14704275.1 7953868.1 11587004.6 5893110.9 8492464.3 13989546.9 5614718.6 129247.8 9090881.1 14971680.9 15097580.2 6254084.8 14793585.8 9616540.6 5886538.4 3483014.1 6091229.1 12546223.1 11253336.9 18306958.1 16116037.2 6404236.9 7323365.5 10688873.5 9300024.8 6752379.3 5382462.6 9621560.7 10020104.6 6332556.5 9038355.3 4143252.2 6145774.6 1205295.4 3723259.5 10042345.5 9669846.5 13141185 10818069.2 9254051 14033727.4 4673937.9 5775385.9 7984227.3 8690106.7 8717236.1 8933718.1 14536528.1 6256044.7 10248105.5 7873066.3 5230798.3 5745453.9 9949441.1 2318383.5 7963307.2 11713519.5 13046978 13545381.5 12340657.7 9549785.1 5776229 9930203.7 11554326.7 6277350.1 5276639.3 10843634.6 11686127.4 8748508.2 7422873.6 39137643.9 5064288.5 7189389 6359492.9 8005824.9 8166364.5 8106607.1 5302124.3 5368472.8 4040311.6 3543462.7 1707795.1 3591784.8 3988153.5 4335418.4 20802805.5 3699405.1 11319165.8 17831559.2 11561813.7 19405375.7 6712777.4 2387762.3 13345560.9 14321220.8 15907056.5 14637004.6 7534208.1 17305106.7 6999700.1 5286769.7 7186536.9 4321289.9 2592129.7 15796463.1 6132159.5 3859101.5 9290428.9 8673952.9 16190813.6 3136723.3 299572.5 5373948.3 11411190.3 12155477.7 11989760.4 8981279.8 16013616.1 7680195 3644836.5 5710567.1 9045397 3700531.3 5045749 12318843.8 2109805.2 5376036.1 16239613 7774831.8 2216851.9 6953915.3 3942860.7 10148544.8 4592654.1 8420633.1 4444666.7 8093882.8 8147764.4 3854127.4 4679694.8 12089356.8 12213098.2 7192345.9 6563839.9 10018733.6 9263805.3 1827441.3 6239311.7 4233916.7 4575358.6 7834130.3 3996353 3322187.6 8401746.9 15257495.4 20174329.2 9050275.1 6015356.9 4361779 8833729.2 6760433.3 13532829.3 9158678 5677519.6 3170124.4 9509547.5 2198672 25394415.9 28986400.2 7691189 2773116.8 12884305.3 11120675.3 5815481.6 11215134.3 11405575.5 6834292.8 11707883.3 443.2595_268.6 C04590 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate M-H Unique NA 443.2595 268.6 3 443.3014_179.7 181940.8 461348.2 418614.2 72970.3 157305.2 610656.4 322607.7 0 0 0 0 0 0 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208344.6 263937.2 263128.9 265034.5 328930.9 0 325913.8 268908.3 177390.3 405923.7 154949.9 223107.7 187392.7 400612.6 217778.1 257581.8 214070.6 228284.8 229031.1 172471 410315.9 366570.5 139534.2 145569.6 300403.9 440912.6 142579.2 557346 425759.7 350309.9 215193.7 133758.6 182929 156218.1 285573 0 0 227237.2 187028.2 0 316115.7 172176.4 113587.7 272307 0 169593.9 170262.9 174782.1 0 0 0 251569.7 0 0 266122.6 61128.1 225228.7 275539.2 0 218263.5 211734.9 257997.2 0 0 308536.3 401372.6 204647.4 124169.9 507736.9 321860.7 0 88756.6 0 175156.3 205239 245696 0 344840.6 369620.4 213947.6 91894.1 0 218563.3 314205.4 193589.6 0 318101.7 388333.7 293315.5 312350.5 363930.2 252061 0 0 146258.5 107546.2 0 0 0 0 248575.6 217715.3 401455.6 58669.8 430280.3 0 0 0 0 260877.3 317621.2 116617 227428.4 168023.7 392830.4 324733.5 223211.2 355892.9 0 0 225847.5 458333.1 247870.1 292353.3 269690.9 308554.5 297176.8 317940.8 406811.2 202753 127299.6 203178.6 0 0 218287 247860.2 368537.1 192150.9 0 0 316125.5 0 107832.9 0 91851.7 0 0 0 124198.7 334539.5 294103.5 139327.7 0 0 380154.6 263488.1 259691.7 0 107475.2 155218.8 379503.3 0 362992.7 375594.4 0 0 0 124696.6 312009.3 348202.4 0 0 0 0 194302.2 0 0 0 0 0 260561.3 0 0 112410.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260566.2 221405.9 352643.5 0 0 0 0 0 293284.7 0 0 200191.1 0 0 275191.7 0 0 0 0 0 0 102528.8 84596.9 0 0 0 434432.1 0 0 0 0 0 246516.2 0 0 0 0 0 0 0 0 0 0 0 0 444.9727_155.4 - - - - - 444.9727 155.4 4 445.0874_79.8 0 2414010.4 2605836.5 2529493.4 0 0 0 1226267.2 0 0 0 0 0 0 0 0 0 0 1177972.4 0 0 0 0 0 0 2625132 2857634.5 0 1654213.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130987 0 2693784.7 2204383.4 2111596.3 1663109.2 2115559.8 1692867.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2366753.6 2648043.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2336605.5 2757310.4 2095970.8 1591151.6 2671700.7 1931874.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2835319.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3063815.5 2816483.9 2057278.6 2063945.9 2700527.2 1790772.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2859005 3302521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1989606.4 2441834.8 1846282.2 1879063.6 2509901.3 2378025.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2390974 2013299.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3134370.3 3123578.3 1595009.7 0 445.0874_79.8 C01249;C03147;C05645;C05652;C19686 78-Dihydro-78-dihydroxykynurenate;N-Malonylanthranilate;4-(2-Amino-3-hydroxyphenyl)-24-dioxobutanoate;4-(2-Amino-5-hydroxyphenyl)-24-dioxobutanoate;3-(1-Carboxyvinyloxy)anthranilate;2-Amino-3-(1-carboxyethenyl)oxybenzoate 2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=ZDSSCYCDBASEJQ-UHFFFAOYSA-N;InChIKey=YCJNYHCCOXVYAF-UHFFFAOYSA-N;NA;NA 445.0874 79.8 4;4;4;4;4 445.1039_47.7 0 0 0 0 0 0 0 0 0 0 0 124156.4 0 151107.3 0 175199.5 162748.1 253165.8 237701.1 41084.6 310208.2 0 0 427353.7 0 0 0 1018353.5 0 0 67578.8 489299.5 0 236092.3 586921 0 412465.7 0 188132.6 200621.8 0 145129.3 0 339233 353469.9 0 204651.7 147486.3 0 0 0 0 0 0 55502.7 0 167023.8 0 43716.9 0 203961.7 0 0 92269 155780.7 0 0 0 0 0 0 0 304775.6 716272.5 0 0 0 0 242993.1 0 480761.9 0 0 119593.7 751540.5 236689.8 429564.5 0 0 0 121536.3 395564 634083.7 234705.4 104345.8 0 228204.2 0 0 0 0 0 0 0 388143.8 434329.4 0 0 0 1215481.8 0 0 213108.9 0 0 0 0 0 0 111970.2 213316.1 0 236835 0 227658.3 153938.3 0 160135.1 0 0 488577.2 0 0 0 391896.6 245958.9 205556 0 170991.3 0 140844.7 0 148503.7 0 264581.5 181309.3 0 0 0 0 0 0 959688.4 0 0 0 56207 433499.3 675670.2 200177.9 265916.4 0 0 0 259618 0 0 0 284558 0 0 0 451894.7 0 0 131945 133512.8 0 0 39747.8 0 45767 0 0 323604.2 325416.1 289933.2 114849 0 345778.7 0 0 673673.2 407819.4 153712.8 146379.9 0 0 0 0 0 0 0 0 0 0 59653.2 0 0 939009.1 178008.1 110954.6 0 0 0 0 0 404367.3 0 0 310397.3 59181.4 0 0 0 0 0 0 0 133143.7 341921.8 393134.2 277776.1 0 0 129283.4 0 0 0 477569.1 0 0 173582.7 0 0 0 0 445.1039_47.7 C06566 Cephamycin C M-H Unique NA 445.1039 47.7 3 445.1626_51.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102813.1 92559.6 0 0 0 0 130868.2 0 0 0 0 0 0 0 0 0 0 0 0 502305.4 182682.6 0 0 0 0 0 0 0 65826.6 0 185176.7 0 0 109068.9 0 0 0 62552.8 0 0 0 190247.2 0 331618 510407.3 0 0 0 0 0 65041.5 0 0 36895.8 0 0 95328 341083.5 133929.3 0 0 0 224163.5 293914.8 0 0 253843.1 0 370460.4 587480.7 0 0 0 0 0 94709.6 177830.9 0 0 0 491352 199998.6 42731.8 0 53458.7 202330.9 0 160477.4 272542.2 0 208942.5 0 75113.4 378931.7 99046.4 281890.7 0 0 0 632210.4 0 685883.2 206160.6 243622 230406 0 0 0 654188 0 0 100365.3 0 0 0 39476.6 59304.6 57776.6 323926.2 186631.3 0 0 0 0 0 0 0 0 269204.6 0 0 0 0 0 47835.5 0 209987 227632.8 236073.3 0 0 0 422500.5 386569 251620.1 0 0 0 0 0 114609.1 0 126894.4 0 0 0 5957 119758.4 0 0 0 0 0 0 0 212103.9 0 610631.4 0 0 0 0 0 0 0 0 0 0 209338.2 0 0 0 0 172156.1 0 203403.4 0 0 0 0 59972.3 0 108451.1 0 0 0 109045.6 0 0 241680.7 102842.9 279073.6 0 873448.8 126162.7 0 0 175659 549492.4 0 0 121341.3 424744.1 0 0 77465.1 0 353351.7 0 0 0 106913.7 445.1626_51.8 C15161;C15209;C18053 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate;Bisphenol A ethoxylate diacrylate;Sophoraflavanone G M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 445.1626 51.8 4;4;4 445.1721_78.4 0 1658827.1 2207727.2 2238945.2 0 0 0 0 0 0 0 0 969375.8 0 0 0 0 0 977434.6 0 0 0 0 1452359.1 0 3245796.2 3721010.4 0 0 0 0 0 0 0 0 969077.7 0 0 0 0 0 0 0 0 0 0 0 0 3235158.1 3730835.2 2216441.4 759081.1 3243320.6 3082939.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3433001 3362650.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2395877.4 2807540.8 847690.5 1122780.9 2978937.3 2945328.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2368390.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3837303.7 3913038.4 1284864.5 1396405.3 2838799.3 2922412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274105.1 0 0 0 0 3048716.8 3033581.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3795451.5 3745120.6 1266058 669517.7 3115977.2 2920119.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3226744.9 3040773.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3443210.3 2922761.5 772590.8 0 445.1721_78.4 C06843 Benazepril M+Na-2H Unique InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N 445.1721 78.4 4 445.173_187.9 0 195713.3 164774 217388.3 0 0 0 0 0 0 231340.3 0 0 0 0 0 0 0 186354.2 0 0 0 0 137428.6 0 324088.7 288869.1 23562.9 0 0 0 0 155082.2 0 0 149734.8 102226.6 0 0 0 0 505601.1 0 0 0 0 0 0 129143.7 193809.9 359444.3 236890.4 234833.3 322312.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322052.8 321979.5 0 0 0 0 31431.4 0 0 0 0 0 0 0 0 0 0 65685 0 0 0 0 0 98705.8 235609.4 270148.9 364968 197560.7 248792.2 0 0 0 0 0 0 0 0 0 0 0 159279.3 0 0 121987.1 0 0 0 0 0 165798.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217688.7 114258.6 346921.6 200320.9 266470.1 57007.6 0 374332.8 0 0 0 0 0 0 0 0 0 0 270641.2 0 0 0 76229.9 0 0 0 0 91748.2 113460.2 295622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290020.3 266052 246502.5 134509.4 137174.4 137928.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233905.3 564566.6 0 0 214324.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108419.4 194520.9 248116.9 0 445.173_187.9 C06843 Benazepril M+Na-2H Unique InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N 445.173 187.9 4 445.1987_182.1 440235.5 1126669.3 552971.6 468401.9 1151293.5 1029757 845587.8 966370.3 1194917.4 912489.7 924156.3 843047.8 811418.1 1324530.6 1103840.3 919906.1 1034007.5 1169698.6 883397.9 1328676.5 1005817.5 1012100.9 1381653.1 919277.2 1597762.6 554654.2 461706.6 1216093.4 1164475.1 1204870.9 1420306.1 1209721.4 1022365.3 1107414.4 1476877 1314726.9 1217772.6 897880.5 853058.6 1016550.8 787209.4 690832.8 776922.5 964278.2 753594.5 845465.2 699873.3 690667.5 836464.9 543999.6 1057840.4 1142089.5 986292.4 843730.1 1131133.6 1054068.4 1280513.1 972262.9 1163622.7 1106705.4 1009632.3 1366142.8 986240.5 999006.3 1290400.8 1179966.5 948977.2 1065746.6 998192.9 1378608.1 1040215.5 987954.1 696733.8 897955.2 505591.1 505235.1 1161879.3 645033.5 1292917.4 983877.2 1295617.8 973867.9 1451290.5 722387.9 640436.7 813733.4 956106.1 887166.6 875841.3 763660.4 994070.3 842330.9 586220.8 1281929.8 658102.6 961553.7 985506.6 449836.9 437358.4 1636946.5 1143914.6 780423.6 772537 1032584.6 844729.1 748649.5 879987.7 884180.3 1012081.9 1282808.3 1018053.7 1316986.2 970025.3 1611695.1 952392.8 827155.2 499534.1 953828.8 984646 843798.2 986519.2 850476.2 657594 669150.1 861290.5 717972.4 1684079.9 1186595.5 697652.2 818497 810958.3 864667.8 1195081.5 952862.7 1201492.4 1498208.7 1089617.3 0 1667299.6 637410.4 1044582.9 684474.9 1065190.3 864723.2 834639.6 981143.3 669817.3 831630.6 1031444 1112069.1 474832.3 548718.3 926093.9 1044464 1400979.8 1250271.6 818780 1450443.7 689455 968136.8 976548.9 1079465.1 1079613.4 1124328.4 1000274.2 1824976.6 939946.5 684336.8 911999.8 1007604.2 899962.8 713966.4 836722.2 555899.7 734449.3 882169.4 1093692.1 837621.4 852400.5 1710489.3 995681.6 833728.1 1058777.3 809659.6 1023661.1 856787.2 1205421 801532.3 1097930.9 731856.8 777906 1235041.1 760978.6 797501 966474.1 610172.5 1058917.7 1187405.8 1179299.5 1447354 596492.3 668197.2 752030.5 1239720.6 1399995.8 724579 1027514.5 1132056.1 766950 479182.4 1473426.3 551119.6 780501.6 1286987.5 761988.9 878000.6 637830.6 833005 969637.7 1103037.5 1030132.6 808378.2 630786.5 0 982447.3 1115801.2 720811.2 649225.7 904540.9 871079.7 1067423.8 1010770 890609.6 1109869.2 0 880115.5 865762 1379083.4 1401905.4 887888.3 940160.8 1026540.9 1183723.1 1074026.5 1223602 1389763.7 718131.1 445.1987_182.1 - - - - - 445.1987 182.1 4 445.2442_222.9 421645.5 315969.3 445826.8 403659.8 317516.8 257059.4 279682.4 254437.1 667391.4 501290.2 1744007.6 315176.7 447280.4 464367.1 601488.9 329489.5 401502.9 444689.3 0 656539.5 1139372.7 399892.8 250819.9 403431.2 738415.2 378295.3 298998.6 0 532960.4 1784057.8 418950.1 404923.8 714449.5 467763.7 433397.3 0 566824.9 0 1153601.6 646910 0 727769.2 878400.1 396896.5 460413.8 334530.6 648826.4 377102.4 517229.2 436714.9 860983.1 511375.9 590844.3 387820.6 299796.5 234724.1 943550.6 885008.3 394672.7 1240193.4 367416.6 563261.7 126662.8 294124.9 320414 680084.5 172631 237956.5 474766.7 637007.2 531654.8 918093.7 255431.7 1055893.1 863152.3 1305594.7 405009.5 323279 752210.6 831368.5 618558.9 504477.8 511531.8 153059.2 233288.8 136477.2 381471.8 601316 558235.1 661606.4 380240.9 448729.7 744723.7 423040.2 564886.6 762975.5 1458358.8 916223.4 302056.8 157717 215397.2 383722.2 389511 0 997164.6 377041.6 531910.7 384508.5 874700.4 618558.5 256927.9 487149.7 598152.6 614527.3 1094272.5 269380.8 404905.2 595586.4 526747.2 1150434 840315.2 443080.6 629766 339544.6 0 870443.1 0 617971.2 520341.1 263713.2 0 1067576.8 702237.1 597238.1 0 337760.8 397284 0 593848 0 598360.1 487540.2 0 30039.6 683783.5 1646598.3 719448.8 316797.2 37445.3 152773.7 595884.4 579097 0 299662.5 292148.2 274349.2 443549 713721 290587.8 745123.6 0 205993.7 553048.9 862468.7 1441078.5 632692.7 713275.4 728151.9 251512.5 603064.7 507125.8 280412.1 286878 479502.6 1068500.1 0 608725.8 1781496.9 681411.5 450048.5 890428.5 0 400387.7 577061.5 765851 466150.4 0 270665.9 301402.1 401995.6 0 439528.3 860385.3 719376.1 611478.3 598097.6 351904.3 88525.5 153170.3 0 342954.3 269057.9 492196.4 606898.4 371246 0 0 413776.1 314282.4 0 519069.6 942435.2 1578587 17467.1 434221 311584.1 1350220.4 0 423328.3 669465 702271.5 546313.2 300048.3 0 611391.2 385534.5 257003.5 183658.9 687481.9 0 744740.9 0 753923.3 508391.1 0 350081.2 0 513569.9 0 677351.2 0 764194.9 0 0 0 248451.3 1030574.5 445.2442_222.9 C13763 Devapamil M+Na-2H Unique NA 445.2442 222.9 4 445.2565_91.3 158411.6 0 0 0 174444.7 329548.6 0 354645.5 173071.6 78609.7 0 0 0 0 0 0 182635.5 460047.2 0 0 0 0 107973.9 0 0 0 0 0 36213.1 0 262555.1 869789.3 0 0 0 0 297480.5 696874.2 119251.9 0 0 0 0 82065.2 0 584268.7 185509.8 0 0 0 0 0 0 0 0 0 0 0 0 258440.7 106778.8 948157.3 0 0 455311 0 0 0 0 0 1344524.4 0 0 0 0 0 44759.3 0 0 0 0 0 0 0 0 0 0 0 786765.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85994.6 0 190147.2 0 1935221.3 0 0 0 0 130912.3 128920 0 0 0 0 0 0 0 0 0 0 216223 0 0 158065.2 420493.9 0 301578 0 79882.9 431917.1 81681.3 0 133001.2 84063.8 0 0 0 0 268151.3 0 0 750431.5 0 317478.7 0 355773.9 408550.1 0 0 0 131023.7 0 0 0 0 0 0 0 70868.3 0 0 0 0 124229.9 0 55111.8 0 0 0 0 0 0 0 0 0 320863.5 0 160074.2 0 0 453688.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97847.7 0 0 0 0 1473145.6 30346.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46562 0 0 0 0 57352.7 0 250531 0 0 0 337528.9 154582.3 0 0 445.2565_91.3 - - - - - 445.2565 91.3 4 445.2948_170.7 170412 287436.8 202400.9 0 128714.8 261843 0 25313.6 14685 116439.9 0 375246 169954 107186.1 124610.3 0 0 332507.7 0 0 79455.9 22823.9 0 0 0 0 0 0 33908.5 0 0 145674.5 46547.2 0 251391.2 0 710718.9 539494 199241.2 127426.3 0 1870628.1 115589.9 0 111677.8 54870.5 0 129906.4 0 0 29460 0 0 112313.6 96137.5 0 0 0 0 186420.2 0 403229.6 0 0 4569 0 124024 0 0 2634.3 565132.7 245633.1 51886.7 1355479.1 40965.6 0 78784.6 249422.4 0 0 0 0 0 0 552444.6 156621.1 0 0 217152.9 0 0 0 0 1590549.9 0 0 0 0 0 0 287134.1 0 37280.4 52585.3 0 0 0 0 0 0 36422.4 1546168.6 242547.1 1671092.6 49656 60614.7 0 0 0 0 37129.1 74979.5 0 38941.3 0 0 126950.5 52895.1 0 0 186335.4 0 36439.8 85727.6 192031.7 0 0 0 0 0 0 93147.1 111438.4 0 59069.2 0 41696.9 0 92227.8 0 0 0 0 0 183252.7 0 0 0 0 0 530219.3 193129.6 0 0 0 1073276 63854.9 0 0 0 0 57388 580728.4 38829.5 0 0 0 252337.6 148977.2 0 0 498732.4 0 0 0 0 0 0 0 70786.2 0 0 0 0 0 0 0 0 47195.2 6561.8 0 0 0 0 0 0 0 0 0 0 308570.4 0 0 0 0 0 0 0 0 389057.7 0 0 0 0 0 0 0 0 0 232667.7 0 0 0 0 0 0 0 0 144554 125737.2 0 0 0 0 0 0 32916.8 445.2948_170.7 C16497 3-Dehydro-2-deoxyecdysone M-H Unique NA 445.2948 170.7 3 445.2954_103.7 494805.5 270367.4 281489.2 194073.5 529140.4 727532.1 169322 762508.4 242217.9 522902.5 0 211842.3 560844.6 276353.1 267569.1 1206698.8 355388.5 766812.6 516815.6 336305.4 234440.8 648508.4 394289.2 583926.8 0 294418.8 247951.8 230776.4 484800 0 413682.8 393601.9 499492.4 24129.2 824168.2 746282.8 667377.3 288344.7 352771.5 814350.2 120908 340402.6 394678.4 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293787.3 177412.7 192667.9 210628.1 0 158795.3 189103.4 198036.2 224013.4 311005 200215.4 243793.8 182765.6 356903.9 89872.4 138071 186528.8 186916.8 182871.8 139585 219149.9 0 163572.4 197326.7 122293 333459.2 373971.2 262352.2 0 173886 162887.3 185489.9 162028 281255 296775.7 239616.8 252503.6 0 263501.5 116895.5 203723.8 220595.7 219803 145696.3 251846.5 168656.5 95472.8 112587.8 0 114718.9 0 261763.4 157249 124744 297219.6 249597.4 151487.5 306493.9 164545.8 125410.2 216786.4 163096.9 212358.7 230649.8 201765.2 0 231858.3 91259.9 180815.4 184668.1 190514.4 144395 151628.7 0 146069.9 156941.3 230274.4 243066 0 337778.7 187043.7 164110.7 206883.4 257147.8 304828.3 227518.3 259032.8 200237 372927.5 175854.5 132327.7 267958.8 354930.2 227412.5 92694.5 170641.6 219794.3 275273.3 0 224803.6 0 0 0 249168.6 262276.5 102221 162205.8 289962.8 0 145721.1 369075.2 209574.5 169978.3 218256.7 98563.6 216376.9 0 0 230820.8 187767.5 0 0 0 0 258385.9 0 0 0 161250.5 130487.2 0 0 0 168280.5 0 217529.9 199280.5 305194.6 216046.5 0 182899.9 79740.4 0 0 0 293107 0 446.2027_182.3 - - - - - 446.2027 182.3 4 446.2183_49.9 0 0 0 0 37282.3 311881.1 191027.3 311497.7 523878.2 471232.7 0 0 20932.7 44906.6 520238 63800 52415 65078.1 362009.7 0 6515.9 116199.5 184807.1 413869.6 0 0 0 123355.3 79930 342893.2 65354.2 144108 95846.8 0 57217.4 140425.7 81546.7 0 0 371107 210021.9 0 340250.2 105140.4 490956.8 0 0 109477.4 0 0 0 0 0 0 123501.1 80387.9 107262.4 0 0 0 0 0 71588.6 68595.6 0 0 0 0 0 0 0 0 0 0 0 0 96038.9 0 0 0 102431.1 0 350933.7 392828.7 0 0 8863.9 344878.8 0 227100.1 0 356424.4 0 109681.6 475054.6 126534.3 64396.7 0 0 0 0 0 0 0 0 0 0 48298.6 40269.2 0 102419.4 401394.1 0 204812.7 0 98389.8 157844 0 457791.8 0 0 0 0 0 332483.3 0 144789.5 0 0 0 0 0 161829.1 105649.8 0 0 0 0 149470.6 54850 145498.9 0 0 181358.5 0 0 0 0 0 0 0 0 0 247545.2 0 0 0 0 0 161063.5 0 0 171842.7 0 0 0 0 145869.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109315.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248928.9 0 0 0 0 100090.6 0 0 0 0 0 81744.8 0 0 0 0 83093.3 0 515441.7 0 0 0 96419.6 507043.5 0 0 0 0 0 0 0 0 0 0 0 0 0 446.2183_49.9 - - - - - 446.2183 49.9 4 446.2286_179.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165185.9 0 0 0 0 50238.4 0 36276.8 0 0 0 0 0 0 0 228418.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61513.3 0 0 59544 0 86413.2 0 0 0 0 127755 0 0 0 119288.4 0 73683.7 0 0 0 0 0 0 0 52457.6 0 0 0 0 0 47734.3 54092.9 108424 0 0 0 0 276303.2 333570.8 447011.2 576465.5 415226.8 537598.7 0 148624.5 0 0 0 0 0 0 35507.1 0 77243.7 0 0 0 0 0 25629.7 0 0 9533.8 0 0 313033.3 0 0 0 131885.5 0 2921.9 137090.3 0 0 0 0 0 0 0 0 333457.9 38134.5 0 0 0 152984.4 0 166432.1 0 314366.1 204358.9 273859 227667.5 136426 0 0 10710.2 68561.4 0 116963.8 0 0 205703.5 146281.9 0 0 106834 269495.2 33880.7 0 82027.3 568932.1 0 336065.5 438960.2 0 208259.3 0 0 0 112905.8 0 351034.5 37886.5 0 0 0 0 0 0 77813.1 10707.7 100884.3 398246 0 246179.6 0 0 446.2286_179.3 C11303 S-Decyl GSH;S-Decyl glutathione M-H Unique NA 446.2286 179.3 3 446.2901_49.5 3192175.9 4127355.4 2982147.4 2929222.4 1947178.9 1678453.7 3385096.4 2938035.5 969333.4 1530065.2 0 4333898.2 2157157.7 1665005.8 1904459.2 4667178.5 1242684.1 1708699.5 2503403.7 1448938 4141011.2 1480796 3208504.6 11876370.1 1592173.9 3007849.8 3035404.6 2612504.7 0 1238237.6 1352308.3 1468990.1 1811866.9 5135091.2 2224006.1 1588280.9 3301296.5 2017716.8 10978497.9 3084847.4 1013902.3 3381958.3 1545417.7 1916676.2 1826301.9 2608033.2 4304398.4 1517869.1 2943143.8 2890171.9 4406527.6 5120779.2 2611448.2 2912381.6 535736.3 0 0 0 4925383.7 4815450 1444468.3 3140208.1 0 914658.1 1976017 3101090.8 0 2673109.5 1735140 2205180.5 2174048.6 2116875 3147112.8 2061771.9 2844164 2955415.9 7067691.6 5054268.4 1324245.9 1478345.6 0 5044958.7 772469.2 145539.6 1032639.7 1564201.5 0 1637753.4 4870537.1 1399673.9 9518471.4 0 6412052.4 1773928.8 0 1792627.8 2053446.9 2886503.2 2811900 5381850.4 5441930.9 2877644.9 2794109.8 8861718 3398072.1 5150461 2169408.5 862325.1 0 1346575.7 1361569 3944532.9 1575372.8 1279886.1 596525.1 359200 5219953.2 6024905.8 2248787.1 523324.1 2495086.7 2072515.8 695303.5 3296216.2 3564842.1 1316856.8 2553050.9 1383595.5 2555414.7 1275506.5 4971684.8 3458422.9 362161.8 6065979.9 1019297.7 3963189.2 4659655.7 0 7083737 1926886.1 3169459.3 124009.4 1540188.3 1411780.4 2210282.2 2352673.5 4172581.6 3729605.2 5313131.2 4579487.6 3227500.5 2201857.9 2749603.6 5207947.7 6194599.2 2574775.9 3852594.4 3312679.2 2059692.7 693162.1 4111785.8 1778245.5 452687.4 2000108.7 9263112.6 0 911683.4 0 2342188 7772818.1 2212491.6 5747511.6 5562927.2 3002239.9 2254378.8 815083.5 709680.5 1836931.4 467925.2 0 5821.1 0 0 2660803.8 2730413.1 1370599 0 2801897.2 719136.9 1584845.8 4706626.9 2519771.7 2905508.4 1981802.1 0 37794.4 3562915.3 4370672.2 4296508.2 4496179.2 2765366.2 2662409.6 0 1153382.5 2740312.2 0 10465821.6 4843341.5 6200584.7 4732286.1 4268337.3 4081118.3 1355058.5 1002403.3 0 3390889.8 2898967.1 2160415.6 0 618932.8 2260304.7 6127687 2573260.1 2392103.6 982789.3 1359234.3 2569039.9 547890.9 960008.8 1222847.2 1237325.1 1381807.8 1708663.8 0 3710435.1 1068750.9 1351318.9 1897609.2 4812309.9 2460182.6 7530218.9 526077.7 1820880.2 2835824 2618845.9 4616898.7 3238433.4 446.2901_49.5 - - - - - 446.2901 49.5 4 446.2996_112.1 95329.6 0 0 0 0 0 0 77333.7 0 0 0 0 0 86784.4 70439.3 219384.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109803.5 0 0 0 0 133202.8 0 0 147341.5 0 31192 122300 0 130585.5 135018.9 0 101245.1 0 33845.7 0 0 0 0 210627.3 221788.8 0 0 0 0 127069.2 46462.6 177791.7 151104.2 93875.3 0 0 0 0 0 0 138329.7 0 10499.4 0 0 0 0 0 0 0 0 0 57432.6 0 0 0 0 0 0 0 0 0 52748.3 81482.5 0 62714 0 0 70068.2 0 0 0 0 0 0 0 45922 0 0 0 118648.7 0 0 0 0 0 0 0 0 87417.1 122256.1 0 0 0 0 96918.6 94182.8 0 0 0 0 39271.1 242041.5 0 0 0 0 0 0 0 0 0 0 0 0 40096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72735.8 207056.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49264.1 0 0 0 0 0 0 0 52229.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232945 0 0 0 0 0 0 0 446.2996_112.1 - - - - - 446.2996 112.1 4 446.3201_232.2 0 961149.9 0 352121.7 612110 987861.6 601926.8 421097 938288.3 214247.8 0 781848.6 749956.6 960248.6 630036.5 639333.9 0 659322.7 1041332.6 873910.4 400512.2 710759.9 962233 865589.1 952943.3 0 783000.9 1051541.9 0 498026.4 845512.4 571996.9 0 497339.8 863500.7 775533.6 697458.3 770110.3 1083411.4 624179.5 1147086.2 765758.5 817225.2 650493.9 0 883744.2 659001 766679.9 670109.5 477343.7 1011148.4 0 515657.9 506337.7 786015.1 799228.7 935583.7 704838.7 1237212.2 684963.8 709187.4 943218.3 905948.8 979140.2 690156.7 470597.1 700444.7 755513.2 1460741.8 0 748709.5 648303.1 664901.2 604874.9 520029.6 587106.4 931859.4 786526.2 641263.1 1414896.6 0 720756 896657.9 656462.2 667189.9 440700.7 0 666845.2 1091673.9 753134.1 889980 737369.1 893492.8 802470.5 574125 795487.2 851592.9 438768.4 427731.4 619380.1 632449.3 509008.9 542016.7 952070.2 0 616480.2 676409.7 665905.6 0 0 821626.2 734978.6 725510.2 0 0 578909.6 1263218.4 822701.2 628768.6 0 920767.8 730852.3 498439.1 0 967577.3 0 552413.4 802298.4 1126044.3 784759.4 881843.8 0 742784.7 590130.7 792477.2 1578858.2 798239.5 489661.1 0 0 787448.8 689781.1 843832.7 832525.9 690384.7 593095.4 552035.5 575420.9 605398.1 423997.6 0 353732.8 1041514.3 1028028 774806 1125016.7 792887.9 714306.8 855886.5 649053.9 795810.9 769659.6 799220.7 745979.9 621693.7 720789.6 681025.9 1451954.1 1211913.1 629380.7 1040824.7 684145.2 648719.5 640006.1 474824.7 0 758304.8 693029.2 0 0 587131.6 756429 0 602686.9 1260218.6 758984.6 0 657610.7 670930.5 606495.3 770807.3 759363.6 0 0 776820.9 606561 609918.1 643383.4 353769.7 699370.3 1046321.6 551569.1 539823.1 831659.3 707532.5 0 671540.7 696425 638986.4 770573.5 799909.9 0 0 649862.7 0 692542.6 0 0 0 0 0 0 0 510734.7 0 0 0 0 810916.8 0 1616703.1 0 704565 0 626951.6 0 719532.9 0 0 703424.5 795418 0 0 0 0 507136.5 578808.1 446.3201_232.2 - - - - - 446.3201 232.2 4 446.3357_241.8 3146538.2 830529.7 2391478.6 1820201 4355236.6 9309514.1 8839047 5951940.2 11785553 11262320 10868726.9 8814548.1 5501369 3754430.4 11369190.6 4655205.8 6095849.3 6296679.4 11204354.4 10952845.3 11384148.4 10296872.3 8015115.8 6246307.3 3020890.8 4560826 1620613.3 6876157.9 17228484.4 12180660.4 9789640.9 8020980 11741810.4 9785225.2 8078278.4 6753527.4 9702561.1 2812064.4 3501513.4 5646824.5 5545509 8179851.6 16910345.2 1833110 7878341.6 7417438.9 4948518.2 752714.4 1536394.5 1608660.1 524121.5 3528946.3 2535585.7 1791294.7 5917268.8 9976720.9 8843783.6 9374831.6 5567393.1 6183621 6262157.7 10692678 12453233.5 4129393.7 3810466.4 12219484.4 10554222.3 6907992.2 6167018.3 5600221.7 8651556.3 5343752 5317132.2 1281094.2 5492853 5953977.3 1995884.7 5316353.9 21543758.4 12360773.1 11173703.1 9435496.3 6732097.9 4985977.2 6473889.7 6451577.8 6459034.7 3039323.6 7018218.4 2690741.4 7209976.4 8920838.8 7007264.7 622149.7 6142886 17518283.1 13098813.9 4636515 2550787.5 1868622.3 2148497.3 2885874.6 3780590.9 7818084.6 16743991.5 11206588.8 8170965.3 4360747.6 9881119.6 14674389.6 2647569.7 7300263.7 2948174.9 4796286.6 11956094.4 1918699.8 13348914.8 4207633.9 6242781.8 12380224.2 2388822.7 5089817.7 12805984.3 5360519.4 5568600.9 5739941.8 14949594.7 8067377.1 9693128.6 8681752.6 2108195.6 13239910.6 5413656.5 7898328.6 2399870.6 10053650.6 5780147.4 0 10835861.8 8660540.4 5923745.6 4908041.1 1900238.9 1936225.5 12223783.4 6326824.9 3788678.8 3512352.5 2204902.2 3696068.7 4852986.3 4188408.3 14372393.9 3509073.5 17941480.5 4527086.5 5333509.1 7019499 5756624.7 5978834 8880125.5 5723347.6 6199508.8 9588744.1 5170192.8 25160036.7 6673626.5 4774184.8 6771610.8 4356413 7497025.9 4770590.7 10167194 5626525.5 4488072.5 6242547.6 7171866.9 4648417.6 7117359.4 4510390.1 7433391.4 8154546.7 4219528.4 7532142.3 4658075.7 4744519.3 5915298.1 5350185.6 4115674.2 5035662.8 5009665.6 4197762.9 18370124.3 4871573.3 10352572 4260110.3 6204754.5 5799326.1 3160025.2 2243613.8 2836842.7 2835346 7544253.4 9433812 11543651.6 6879333 8353229.5 4203050.6 12927069.9 7493836.1 4175110.3 3976024.4 9249466.9 8277758.5 11589877.6 3935846.3 21285314.9 7181795 3976786.5 12358327.7 17435675.1 7450158.5 4036306.2 3804271.1 8834597.3 6604497 6708457.8 9472688.1 4044089.2 6640080.7 8236827.2 7435291.7 3541607.6 4123121 0 4049496.9 4696973.9 7229892.2 9520917.6 4611329.6 2849298.4 8769347.8 10672367.9 2919883.8 2395470.2 2092782.5 1776251.2 446.3357_241.8 C14158;C14505;C14578;C15792 Stylisterol B;Di-n-decyl phthalate;Didecyl phthalate;Didecyl 12-Benzenedicarboxylate;Diisodecyl phthalate;3-Dehydroteasterone M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 446.3357 241.8 2;2;2;2 446.372_292.2 763508.7 333389.8 557617.7 499114.3 352334.2 509719.6 947162.7 1156626.6 1448145.8 895580.2 0 714936.5 0 818393.5 558204.7 244832.4 742080.7 0 0 0 560750.5 1031207.9 736840.1 553999.4 536946.3 540492.4 447820.4 0 1202722.7 0 545340.9 974580 0 471754.3 1823602 514023.9 618158.1 506544.4 828686.4 428762.1 1101856 840594.1 0 465891.9 649599.4 735208.6 0 790350.5 381949.5 404398.1 0 0 0 0 1285192.4 798469.5 0 0 557329 798936.1 862170.8 455813.6 0 1194532.6 0 737250.1 0 520230.8 540435.5 0 0 0 0 574398.9 0 0 0 789798.1 490922.2 0 0 502529.2 0 0 0 1012705.7 0 449406.8 1051397.9 423076.7 1440225.5 0 323784.4 541669.1 0 384682.8 655080.4 0 472181.7 404806.1 390416.9 399747.1 0 639413.9 0 0 0 660951.7 0 0 657261.3 0 0 0 0 0 752690 0 722227.9 0 640676.2 0 0 0 1051489.9 0 0 0 0 0 691283.3 0 883329.9 636414.6 546244 0 0 0 0 0 497990.5 0 523592.9 626880.9 0 512452.9 988960.9 1915776.1 0 411137.1 0 0 0 0 0 212145.6 0 687181.5 0 652601.3 944996.6 1110782.5 0 886054.9 802035.8 0 0 0 0 0 248254.9 0 0 0 244049.7 0 0 980682.4 0 0 0 0 0 0 0 779630.7 0 836010.6 0 0 539272.5 789884.4 0 0 952301 0 0 0 0 199875.1 0 0 0 0 0 0 0 1058720.7 715353.9 0 968855.4 1161381.7 792687.3 561191.5 0 602607.4 0 584636.6 0 0 0 0 0 0 0 0 595088.7 663070.4 0 710934.1 0 0 247600.8 0 0 318374.6 1074038.2 0 562006.2 0 740280.3 802493.7 0 0 0 0 0 446.372_292.2 - - - - - 446.372 292.2 4 446.6709_22.1 22174804.1 5487106.9 12007875.4 10483360.3 20115263.7 24388220.7 32260181.7 22466955.7 26750501.9 22275495.3 27118737.9 26883604.5 24919835.6 20783867.6 23493898.8 25362033.7 24144395.1 25154431.7 23242214.3 25389056.8 30501708.4 27896086.5 24974756.6 30658384.5 27848959.2 11440719 10607429.4 17504089.4 30028292.4 27860769.5 26564011.4 26979236.7 26633665.3 23154475.4 33730676.6 23879192.9 27991250 28129668.9 22762456.8 25888642.5 27274019.4 27182873.5 25268580.1 21782496.1 24125157.5 25909040.7 25593097.5 24924398.6 10640504.2 9560791.1 4706091.8 5580820.4 9563467.9 8892764.6 26554954 27947497.5 24742319 26903301.1 26481551.7 26971056 27480632.3 30761574.9 28811624.2 23821600.4 29537437.5 29534317.9 27382164.4 23499235.4 30058477.1 29872598.5 26134748.9 24939964.5 25816068.5 29734992.2 9411259.3 9748652.5 28995119.1 27269451.5 24178533.8 25200685.3 30224183.8 28554791.3 26037874.5 23402744.1 24417693 22239868.7 24679122.3 24183440.2 24037921.2 21526592.7 26065502 27078707.7 15882787.2 26358989.1 23857669.8 21170920.3 22017679.4 9965725.2 12019071.4 6052832.3 8002479.9 11463645.2 11861977 27321696.6 27116159.9 24040297 29820268.4 26622519.2 27833906.8 27025080.8 27824190.9 26278667.5 29408250.3 24110032.1 26455824.5 25248691.4 30095008 26160402 21836889.3 26767977.7 25735404.1 31311646 25586038.8 13133772.3 27417464.2 26393356.9 27650665.1 21942710.3 25465235.3 24898216 23953502.4 26042317.2 27933119.7 22254324.2 24320857.4 24020228.4 26620952.2 10310268.5 24296036.3 21190611.6 26903642.5 21213313.3 21207701.8 21441796.7 23826155.4 33438999.6 13053085.8 14877527.4 6856990.9 5180738.7 10324910.3 6440051.5 24149673 20981089 29261342.7 20690341.3 23037674.4 23798601.8 23124017.7 26430747.6 16690429.9 22959016.7 21744513.1 23476711.7 30022048.4 34130375.6 24726884.4 26851607.3 23291825.3 26428943.2 26390029.9 29942000.9 29019323.9 10143967.5 7534747.1 30120636.8 28468889.5 23685180.3 26853372.8 29513898.7 28590609.7 22403353.5 24632382.2 27143677.5 21558063 26264141.1 26066253.4 27698671.1 26419527.1 27199693.2 27206330.4 23914542.5 22759928.2 27564200.7 25514352.7 26938428.2 16028510.2 16187916.4 6189649.2 6819607.2 9571851.5 9214625.6 21892117.3 24588210 24589217.2 21765716.6 24130421.3 23463448.3 21537316.3 22747620.6 25943702.5 27745241.5 20228423.7 27248440.8 18896124 26279379.6 24493464.6 26668595.8 25936111 25637189.2 27856936.6 28613477.3 8793356.2 9341407.7 27711600.9 30862407.6 28412042.9 27425922.5 26642078.5 25537126.5 27970758.1 21128877.7 26215929.4 29284925.6 17646268.6 28583976.8 29543207.3 29782056.6 28362842 30658224.9 31701656.7 33173009.2 27001283.5 13115118.5 11682012.9 8644309.7 31288018.7 446.6709_22.1 - - - - - 446.6709 22.1 4 446.7528_23.9 0 5868573.3 5222685.1 4518249.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4024074.8 4574344.7 1512550.5 0 0 0 0 0 435493.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4653319.6 4652731.2 5030610 4965184.8 3801096.2 3235516.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741410.6 0 0 3588163.5 4198688.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1751223.6 0 0 0 0 3983897.4 7435170.4 5652796.6 6777593.8 3570375.5 3734621.6 0 0 0 0 4614216.3 714569.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4083230 0 0 0 0 0 0 0 3335313.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4245151.6 5008131.4 5290370.5 5490346.9 4848955 4154039.3 0 0 0 0 1085126.1 0 479238.1 0 0 0 0 0 0 3417914.5 0 0 0 0 0 0 0 4316411.6 4057021.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5637129.8 5415031.4 7168574.4 6111787.2 4779205.4 4772481.2 0 0 0 0 0 0 0 0 0 0 1195763.6 0 0 0 0 0 0 0 0 0 4455954.5 4472108.8 0 0 0 1399515.7 0 0 0 1592093.8 0 0 0 0 0 0 0 0 0 0 0 4861595.2 4225420.6 7159214.5 0 446.7528_23.9 - - - - - 446.7528 23.9 4 446.8771_19.8 2595896.3 0 362638.8 0 3398339.6 2724964.3 3324447.7 3124624.8 3329989.5 2002302.3 1497264.9 3656957.2 2492615 2206751.7 3306473.1 2743171.4 2948441.4 3047585.7 2214451.9 3256812 3682421.2 0 1748028.2 3187501.1 3728389.5 1014687.9 208820 3201680.8 3035885.9 3084976.5 2206275.6 1500649.5 2925055.8 3541381.1 1760032 3081000.6 2508585.8 2399601.9 3756119.3 2598420 3490370.1 4192898.6 3308628.8 2303131.7 3080798.2 3900857.7 2928153.6 3938015.1 0 655091.1 0 0 902847.5 1233765 3377970.7 963906.8 3354123.9 3301057.7 2386846.1 2724414.1 2435393.7 262057.2 1818635.6 1712575.5 3321831.1 3090568.5 3043302.4 3161157.3 3594134.8 3685095.7 2674870.7 2893631.1 3646817 3147907.4 1430270.4 1475090.6 3413220.7 2856248.8 2439779.5 4840808.1 3437109.5 2407682 3754108.7 2518831.7 3037492.1 3456547.3 3345306.8 3933766.3 3562264.7 3053515.7 2340449.9 2554420.3 3143211.3 2141049.1 2587643.5 3986636.9 3501777.5 1623248.6 1888784.8 1027447.3 80901.1 787564.4 911165.1 4254594.8 4170453.5 4227027.6 3547513.6 3042059.2 3647153.8 3112584.3 3197185.6 3006375 2533444 3059649.9 2498681.8 3494378.6 2908452.4 2410985.6 2489143.3 2973375.9 3291108.7 3504553.8 2784786.9 1554382.8 2897341.6 2593690.6 3103364 2627222.1 3003200.3 2779799 2677475.1 3059379.7 3117100 3066665.5 3371245.2 3457685.4 2161707.9 0 3442112.9 2658388.1 3014835.2 2309028.5 3225551.2 2647826.1 3067673.4 3793201.5 356780.5 105219.5 0 121395.7 1384940.1 404027.2 3613750.8 2730198.6 3111032.8 2156635.3 3212157.8 2896907.4 2291738.5 3935843.9 3217720 3259972.2 3038726.7 2504945.1 2391237.8 0 3373941.4 4171251 2989178.3 3333844.8 3221226.1 3238711.2 3030364.6 477816.9 554513.7 2869770.5 2470985.9 2766279.7 2948845 3379629.4 2165883.6 2482752.1 2282260.2 4135480.8 3922618.2 2894117.7 1962674.4 1832807.3 2422401.1 3152098 3683781.9 3701379.2 3411703.9 3621388.9 2985002.5 3525295 1676482.8 0 0 0 1195600.6 550603.7 3591448.9 1925057.6 2435201.1 2566544.6 3116796.9 3794616.1 3374531.8 2477029.7 2550686.9 3166844.2 3814077.4 2758332.1 3603772.1 2675115.5 3688556 3794049.9 3444152.2 3700880.4 2543291.8 4053467.1 391992.9 1053576.6 3352246.4 3305127.3 3043436.4 3223509.5 3539975.3 3510278.4 2877358.1 770903.3 3003210.7 2599286.5 0 3468040.8 2083944.7 3520561.6 2922477.1 2524441.6 3216205.4 3846531 3306889.1 1116654.2 971490.2 0 2456823.7 446.8771_19.8 - - - - - 446.8771 19.8 4 446.9537_32.6 0 2883881.9 2522192.7 3559232.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5336455.6 2673725.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3734250.9 3652458.9 5707516.4 6236450.5 3034263.8 2747864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2648299.9 3418762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3016354.1 3195448.5 4826806.3 3997475.8 3437527.6 3227695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3165929.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5606748.8 4088662.7 6067773.3 4731127.2 4482443.9 1939366.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3942797.3 2878489.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5519136 6191767.3 4059863.5 4806755.9 4317854.2 3674931.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3537822.2 4273685.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2601578.1 3924339.9 6327181.1 0 446.9537_32.6 C17121 Obtusol;Spiro(55)undecan-3-ol 29-dibromo-8-chloro-119-trimethyl-5-methylene- (2S3R6S8S9S)- M+Cl Unique NA 446.9537 32.6 2 447.1338_73.7 475531.1 3962477.4 0 0 750038 702863.6 542610.3 698507 784595.6 779567.6 559005.1 449868.3 522494.4 733009.4 799407 733496.7 566348.2 737229.4 607352.8 823283.3 667911.8 680567 840981.4 581013.4 1744696.2 90360.6 0 756856.5 574498.1 910682.8 668484.6 767592.2 759632.2 672044.9 1000424.7 827267.7 777912.6 1020220.4 776489.5 830243.5 674873.6 579369.4 559702.4 673074.6 637783.5 709648.5 739362.6 611367.5 89069.3 119141 5414802.3 4405048 25504.9 0 613405 667062.7 681368.1 645541.2 726755 903702.6 966222.6 1463073.2 663357.3 550738.5 924199.7 969589.9 482122.6 554611.4 542422.1 1198522.5 1030685.5 832866.8 467920.8 388715.9 51827.1 44864.8 2051300.3 741890 1281814.4 988722.5 864198.5 629753.7 891931.7 593681.2 593579.7 488034.2 820436.8 707061 1059798.3 549835.5 785900 959609.4 490993 574743.6 621322.7 1187496.5 971783 2143.9 61028.1 4817631.6 5130648.1 0 0 513401.9 839681.5 523069.9 459250.2 742069.9 675369.4 1900173.1 745998.9 868067.6 825583.6 909273.2 896777.8 584839.8 751167.4 1219541 1122892.2 513944.5 733997.1 495706.1 432484.5 181275 574448.4 1010677.7 1031472.7 492600.8 571172.6 950408.1 593064.9 1002372.9 806389.1 1202509.5 649743.4 1224096 533156.8 746101.1 648933.5 486216.9 477740.4 408818.8 1053787.3 655628.3 531411.3 915542.3 344078.9 530294.8 4246511.8 4693558.8 236572.6 256741.2 749763.2 599450.6 1197159.8 963420.5 585045.4 1046417.7 372246.8 496577.8 494704.3 749291.2 596579.7 745762.2 918909.9 1066436 528588.7 548045.9 701647 910618.3 683470.9 486206.6 791021.7 169321.9 78524.9 519499.7 871531 797673.3 585204.3 1110709.5 560184.7 593942.5 917562.1 412634.9 1606698.3 475861.9 1026426.3 729640.3 1232789.3 682995.5 853294 1088006.5 178627.4 879315.5 760439.9 490122.6 424974.9 422332.3 4879253.7 4142230.6 304711.5 362751.7 517810.2 750798 705456.3 552390.7 522020.7 742507.8 639697.1 662954.6 779978.9 476170.7 506378.3 884534.6 3419960.6 537035.6 392867.3 613594.4 994703.8 781607.1 805324 413564.6 342416.9 233309 735836.6 637471.9 629272.3 678165 509719.5 704783.8 705771.1 924772 704196.5 707516.1 0 443885.8 780017.4 827632.2 725300.6 713425.1 548668.1 807032.6 928566.8 397662.7 450805.8 4626912.8 658201.5 447.1338_73.7 C17391 Sakuranin;NSC 407308 M-H Unique NA 447.1338 73.7 3 447.1766_178.9 0 396138 342395.8 165783.7 0 0 0 0 0 0 201896.7 0 0 0 0 0 0 0 0 0 236062.8 0 0 0 0 0 206695.3 0 0 46260.7 0 0 0 0 0 0 0 0 0 180989 38437.9 0 0 0 46574.2 0 0 0 227451 0 778315.4 273216.7 195065.9 210271.7 149646.3 0 0 0 0 0 0 0 0 0 70317.7 0 0 0 0 0 0 0 0 0 170341.5 142886.8 0 0 0 0 0 0 0 0 0 0 282490.1 0 0 0 0 0 0 0 0 0 1439801.1 0 0 137188.2 161698.3 84071.5 384866.9 0 0 0 0 0 0 0 0 0 443994.4 303406.4 0 0 0 0 430611.1 0 0 0 0 156903.7 0 0 0 0 0 0 0 19238.3 0 0 0 480133.2 0 0 0 0 0 0 0 0 0 0 507767.7 0 32388.6 99117.1 95003.2 124680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1590889.3 0 0 0 0 0 0 0 237153.4 0 0 0 139955.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64617.4 221131.8 148386.4 188651.3 98912.6 0 0 0 0 0 0 0 0 0 0 0 0 0 109488.3 0 0 134920.3 0 0 0 0 105510.9 0 0 0 677834.9 0 0 0 0 0 0 0 0 0 0 482579.5 0 0 0 0 0 0 0 150775.8 0 447.1766_178.9 C06319 Precorrin 6Y;Precorrin 6B M-2H Unique NA 447.1766 178.9 4 447.2384_83.8 227601.2 143727.7 236072.5 186329.6 342415.9 474500.4 269251.5 232761.8 1838596.6 640752.4 1120683.6 886861.2 318313.8 356298.4 369478.7 209884 350279.2 458346.3 498766.2 253752.9 269684.3 530499.8 186159.3 536322.3 93812.8 123026.2 0 377469.2 522308.7 1045586.5 432519.9 269829.7 482149.8 298769.7 669230.5 478864.2 512777.7 0 288234.9 459054.2 1392082.5 944013.6 279572.5 241570.2 744925.1 595847.9 0 221400.1 105356.6 115862.3 140546.2 0 0 0 0 408313.1 1062281.2 1043781.5 436628.3 266544.8 0 527038.1 179270.1 442673.8 145789.3 0 796325.9 194701.1 416462 0 363109.1 268864 402949.8 0 67002 131330.5 137078 0 512812.5 0 631356 97164.6 0 0 354476.8 929954.4 259676.2 0 285159.3 0 1163494.9 0 737721 119851.1 0 603998.2 0 227798.5 118103.2 0 0 29831.7 73473.5 0 0 505685.7 211788.3 229218.6 245355.4 675331.7 0 762406.9 331513.8 585689.4 71107.3 312009.1 873105.3 551325.8 0 0 306865.8 560541.9 119017.8 0 337093.9 0 810024.9 0 603633 522006.6 0 1047620.8 290080.1 981529.9 213408.3 891785.9 189842.3 0 0 221966.6 0 174810 0 0 1015247.7 0 86653.9 0 0 81961.6 0 0 946989.4 0 360600.5 0 218817.1 0 0 141722.2 487795 0 206108.8 0 794590.2 0 0 1133043.9 0 277459.4 0 0 0 0 0 0 248983.1 0 0 438750.9 0 354814.8 854475.4 406772.1 0 208913.1 185142 251095.6 178169.7 0 323490.9 0 1337346 0 324408.1 0 0 0 0 0 0 0 571672.2 523739.2 414731.5 1038981.8 828127.1 0 127388 100399.9 478630.2 517101.9 709664.5 0 0 0 155027.1 561484.1 0 0 559795 670221.4 0 0 153657.5 341607.9 0 0 841760.2 359934.6 271113.9 0 89723.4 637341.6 0 0 476593.9 984837.9 507606 111907.5 0 132516.9 0 0 0 0 288449.5 447.2384_83.8 C16566 Glutathionylaminopropylcadaverine M-H Unique NA 447.2384 83.8 3 447.2599_240.5 1778035.1 3519578.6 2810411.1 2321485.2 2777872.3 2425283 1968833.8 2339598.7 2197340.5 5215619.3 3826324.2 2569975.5 2842993.2 2110460.4 1806091.6 3226564.1 2461834.1 2983097.1 3946883.3 2237842.9 5837410.1 3558569.1 1783589.3 2853324 2786111.4 2574946.6 3255845 2866412.3 3860285.4 3878127.9 4140665.6 1093704.3 4463931.5 4243189 2464473.3 3826755.7 3118122.8 1465844 1308282.7 2607514.6 1113239.5 3535887.9 4573797.6 2317636.2 4779806.8 2332318.1 5287193.9 2130867.4 4000587 3039147.2 3338699.2 2826073.4 2426084.1 1581895.2 0 2776165.5 5980778.9 3766819.3 2447729.9 3465175.6 2835659.3 3538658.7 2201100.9 1904159.9 3421097.5 5247678.3 1020489.4 1937931.9 2395884.8 4801128.5 4514896.5 4266415.7 2327899.4 4940870.7 3132480.5 2673140.1 1458810.9 2674789.3 3745099.5 4100146.6 3552269.7 2751064.1 3355126.8 3484241.6 2720776.8 677625.7 2884779.4 3252370.5 3680864.1 3590698 1612834.8 2647493.1 3262301.8 2534823.9 2250093.2 2776997.1 5139010 2684926.9 2692938.4 2478588.3 2315040.1 2559192.4 2194578.4 1560056.7 5985474.8 1172963.4 4732793.7 3683532.8 5389805.7 4027142.2 2270245.3 2043317.8 4076918 2920168.9 3632713.9 2675337.8 3383413.7 3437381.8 3627320.7 3446950.5 562193.3 3896002 3534293.2 2971779.1 3112930.6 3648667.9 3167736.5 2428690.8 4787437.3 2627920.5 1731756.3 5411075.6 2284025.6 2943705.2 2741212 2355508.6 3341353.5 0 3091201.6 3992288.3 1932915.5 2939482.3 0 1088707.6 3339959.7 3254548.9 3738331.6 3894396.3 1859693 1926037.5 2690183.6 2706074.3 1474580.1 2477269.2 3968603 2099186.5 2597628.3 2200224 3191460.5 4282049.3 2174508.7 2967491.5 3257126 5061845.1 3245838.4 4382058.8 5614986.8 3726813.8 2282756.3 2619895.1 3014174 1657317.2 2618740.5 2936903.8 3031788.7 1362051.7 5493046 2664400.7 4095511.2 2938852.4 2198358.3 3024125.6 2789394.3 4554101.5 4472032.9 2637092.5 3223867.4 2924154.3 2132768 3135049.5 855029.5 2252324.1 3676330.3 6672614.6 2678725.8 2208233.6 3027266.8 3182337.6 2394607.6 2058849.1 2585937.4 2867522.3 4113947.4 3418607.3 1168445.3 3205557.8 2851939.1 2818432.4 2379295.6 2115856.3 1549394.9 3611497.2 3089954.4 2193200.1 4280540 3599080.9 6037807.6 3114922.7 3033724.7 2483550.8 4813281.2 4015868.2 2636832.4 3511367.6 6589148.9 2452381.3 3883468.4 1666523.4 3210997 2239210 4073964.1 3231119.3 2273690.9 3278359.7 0 3022723.3 1225684.2 3729112.8 3016120.6 4801895.6 1050347.5 3283785 2713985.3 2873625 3114006.2 2674472.7 1709696.9 447.2599_240.5 C11297 N-Acetyl-leu-leu-tyr-amide;NAc-LLY-amide M-H Unique NA 447.2599 240.5 3 447.2746_232.7 6537761.3 0 795163.3 1084474.8 796941.4 652106.5 692806.5 1751724.5 2727824.3 0 921074.5 0 1340151.5 2730094.4 2621748.1 1762671.7 2066878.2 0 1724704.8 8486989.6 8346454.8 1787637.1 769.5 47575.6 603493.9 1540255 4261610 0 2057257.9 765348.5 2691972 4182176.7 3055038.3 5656096.1 5797162.8 0 5713378.2 447694.6 0 4306408.5 0 0 1301708.5 7312893.1 0 2253699.3 6103573.2 0 3702105.3 1055565.9 0 0 1640809.6 1410896.3 0 0 0 0 3005053 255834.6 0 0 0 1347092.9 0 0 886525.7 0 206080.2 269034.4 0 4370942.1 480358.9 0 1299666.7 1524541.3 1048273.3 2136453.4 1547601.8 7719827.9 51286.3 5898425.9 4478820.5 3898932.3 0 1944093.5 1063179.6 0 1024684.4 0 0 0 0 0 5711593.3 3882854.2 8981914.8 1312814.9 1063074.8 0 0 1760422.1 2000182.2 0 0 2342555.9 0 1478760.4 2178792.3 1559292.7 0 1524765.3 0 0 1248898.8 0 3333530.1 1421958.5 1755415.3 0 1399161.1 1168525.3 0 1468085.8 0 14256481.3 0 0 0 1387356.1 1439058 936430.3 823698.8 1673952.5 1307109.4 962124.5 0 0 0 998358.2 0 1011879.8 0 0 922066.2 11559792.2 1336484.8 1378905.3 0 0 0 540730.8 4401244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1249179.9 2518566.9 0 981065.3 4376217.3 0 91916.5 0 0 0 0 7071654.8 0 0 0 1064845.7 0 5893692.2 0 0 519078.4 3456046.5 0 0 0 4429388.6 0 0 0 1294751.2 1018665.1 0 0 750004.6 1906111.9 0 0 2845801.8 0 2905254.1 0 881764 0 0 0 621548.6 0 1074324.3 382735.2 520878.4 1956744.5 2691162.8 3815729.2 130499 2932780.9 913122.3 1471874.7 257798.9 1306624.6 0 4610162.5 176805 11638373.1 2037865.7 10931664.2 3141839.6 0 0 0 2568498.2 1894838.6 0 0 1632162.7 0 0 673887.2 991646.2 0 2555633.2 447.2746_232.7 C18217 16-Feruloyloxypalmitate;16-Feruloyloxypalmitic acid M-H Unique NA 447.2746 232.7 3 447.2751_79.1 799898.1 0 590900.2 57337.3 208701.2 467020.6 260563.2 528411.7 416192.2 207918.2 202026.6 122195.6 178253.2 142919.4 577642.5 509629 187512.1 169334.8 285594.6 272888.6 536126.3 596101.3 194008 356199.2 157041.6 26933.1 191019.3 234120.5 466974.9 129595 281671.6 435150.8 120160.7 313812.1 123224.4 165366.3 510439.3 334025.1 356500.4 258146.8 111570.3 81351.2 106678.5 334082.9 255870.7 270471.4 0 154433.7 98618.8 79746.7 82941.3 0 340906.5 391574.6 0 164439.5 0 43024.4 249002.4 356750.7 0 551283.2 162171.9 238458.1 0 450062.4 469177 258969 309768.1 447868.2 76473.4 197563 108704.9 0 472315.6 56683.9 96422.3 222800 304559.4 511311.6 534151.4 839908.4 260238.6 241709.7 0 396773.7 114699 0 180188.4 0 82092.7 0 0 0 425580.6 500371.9 334868.3 41153.8 41233.3 0 0 281371.9 163406.5 548451.9 0 355175.9 0 177199.8 268153.4 871988.3 0 582546.1 0 0 441688.4 0 368124.1 126163.8 194940.5 0 226924.3 205399 0 74973.4 0 341836.1 120739.2 0 0 307659.2 134880.2 155231.3 103850.9 377083.6 88825.5 294297.9 0 0 313099.6 119995.5 0 87172.1 0 0 88056.1 466978.9 392548 357749.2 0 193997.3 211282.6 147508.1 793098.1 0 362663.5 0 0 0 0 0 230369.1 0 0 0 0 257620.5 0 273279.8 289282.6 0 196499.5 322852.3 0 278035.8 0 0 0 0 195031.9 86242.8 0 0 293837.1 108931.3 0 0 205105.7 208638.7 305335.1 0 0 0 790521.6 0 0 0 105776.2 141410.7 0 0 104480.7 522447.5 180570.7 353573.5 230383.1 0 221526.2 0 441916.7 209709.9 0 73098.4 314332.5 0 246123 197270.3 786909.3 366954.6 192731.5 92052.2 312153.9 238137.5 740187.7 591820.7 370059.4 122396.4 0 199321.9 326542.5 250224.2 399082.5 327425.8 242492 0 0 0 287119 270209.1 0 0 102229.7 0 0 28814.8 7546.2 0 117845.2 447.2751_79.1 C18217 16-Feruloyloxypalmitate;16-Feruloyloxypalmitic acid M-H Unique NA 447.2751 79.1 3 447.2941_50 593505.9 998987.1 518343.8 818901.7 156987.8 292828.7 881083.3 673218.7 101977.8 0 0 1789817.8 405580.5 0 320096.4 1641608.7 0 212111.4 415758 0 920379.6 318350.6 1048390.5 3407257.4 0 609216.9 1086168.1 267798.3 442901.1 0 0 336194 0 1333313 1724268.9 0 859692.4 317477.9 3078093.8 263993.1 694367.2 1254350.9 0 0 445363.1 534040 1096249.9 457078.2 735772.9 593037.8 1626562.4 1928948.8 83655.3 0 0 0 0 0 1555971.6 1467180.9 0 515907.8 0 0 0 589444.9 575484.5 327832.8 0 0 134134.2 399913.2 722960.7 298655.6 463827.1 899145.9 1024670.9 1089067.4 0 0 0 1317400.5 0 0 0 217598.8 0 245451.2 2004880.9 442975.5 2588276.3 0 2272731.7 0 0 402781.6 0 886798.2 344089 1092986.3 1247189.9 547425.9 730608.7 3277720.2 0 1877554.1 0 0 0 151332.6 0 829407.8 0 0 0 0 943739.4 1286346.4 0 0 261027.3 0 0 579590.7 0 0 0 0 535232.5 351930.9 491698.7 802675.6 1595.1 1565774.9 0 930560.5 918552.6 0 1460498.8 301557.1 775722.5 0 0 0 371071 1002678.4 996266.1 932467.8 1421850.6 1215806.6 846272.9 667601.9 596868.9 774913.8 1379395.8 0 936929.6 840399.7 664480.8 0 870476.6 0 0 857014.6 3827523.4 0 186750.3 49210.7 267997.6 1932598.3 1093192.1 1539903.1 1887150.9 401114.7 0 926053.4 196836.7 0 0 0 261493.6 0 324667.9 505299.3 0 407301.2 66760.9 297123.7 0 0 755218.4 0 470829.1 0 0 0 842000.1 925533.4 1003912.3 1086133.7 679682.5 420289.7 0 183191.9 429165.7 0 3246675.4 0 2414947.4 583001.6 594705.2 698505.8 444821.9 0 0 907304.3 1610397.8 0 0 0 0 1809451.7 459730 569825 193661.1 0 1028083.4 0 196266.8 0 0 738729.9 0 347950.4 0 243922.7 407991.9 230143.7 576766.3 0 1992347.4 0 414148.8 710123.8 706465.8 1284053.7 761359.6 447.2941_50 C10571 Aspergillic acid 2M-H Unique NA 447.2941 50 4 447.2963_164 211104.5 120256.9 99511.9 172186.8 208975.6 705870.4 106436.1 139805.1 117036.2 131597.9 49350.4 137087 139476.1 56453 122750.2 29452.9 79460.6 103357.9 155918.6 0 145809.3 101301 137872 118764.6 62907.2 253549.9 238587.4 36701.3 106101.6 0 90100.6 74641.2 0 94616.1 171527.1 0 145719.9 0 449324.8 123600.1 151552.1 74659.3 70861.1 0 127626 793261.1 0 275791.1 149971.4 85366 52792.3 23929.3 475858.9 379222.6 0 303685.6 0 0 471769 385254.8 0 280548.1 81418.3 0 0 0 122197.4 68007.8 76819.2 0 36367.7 73080.8 265876.8 0 276510.8 70414.2 67569.3 71695.6 0 0 0 61713 0 33733.5 0 173056 0 0 204659.7 0 195876.5 0 101185.2 0 0 0 326156.8 56937.2 267847.6 50658.1 56129.3 349528.9 116677.4 91858.9 0 136785.4 80200.8 0 18213.6 407574.5 0 254884.6 0 0 0 0 0 53070.8 0 0 170848.2 94633.6 0 238204.7 0 0 0 0 0 53746.9 239930.7 0 0 174917.8 0 140096.9 98904.9 0 128074.1 0 102261.1 0 0 0 163574.7 0 85514.2 159773.4 0 149483.2 62714.3 82119.2 482081.8 51021.2 25469.1 0 15346.6 249118.6 157596.4 0 284564.7 0 53138.5 0 82823.4 0 0 50792.7 436975.9 128274.8 73350.2 104712.1 0 96013.8 0 0 60783.1 0 0 45488.7 235849.7 0 170726 43881.5 0 66096.6 0 101805.7 0 0 127104.1 0 627526.9 0 0 0 134599.2 334267.7 140665.5 83562.4 63775 74094.1 45201.9 244094.2 286857.7 105248.8 124790.2 0 30035 0 0 0 499761.5 0 109792.4 498.6 151229.9 0 0 107035.2 0 175345.3 77264.5 64274.2 189886.2 0 0 151299.2 0 0 0 0 0 0 0 0 670738.2 0 0 0 220190.1 78587.7 0 70564.4 76382.1 281723.3 93131.3 447.2963_164 C10571 Aspergillic acid 2M-H Unique NA 447.2963 164 4 447.3115_91.3 0 0 117858.7 131950 325486.1 118712 0 247186.1 127296.3 195312.6 198904.6 332246.6 0 0 212586.8 0 0 112502.1 0 0 191029.7 507494.8 201292.1 297082.5 0 0 0 0 109299 85576.8 213231.9 0 220197.5 765176.1 0 190629.8 0 0 412687.9 0 92140.9 0 0 0 324204.6 292863.8 0 124862.8 0 0 0 0 0 0 0 0 125410.2 0 416749.8 101112.1 0 0 0 218476.5 0 0 322105.6 0 0 0 0 0 0 0 0 102593 398927.5 208299.6 0 0 0 0 0 185474.6 0 284341.8 0 0 0 0 0 0 0 169666.3 0 402198.2 108009 0 0 0 0 0 0 136584.5 0 0 0 0 0 89074.5 0 296370.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308846.9 166071.8 0 144462.7 0 309318.1 0 0 438052.9 0 431629.8 0 0 0 0 0 0 0 0 0 0 121411.3 0 0 463770.7 0 0 0 0 0 0 0 113328.3 0 0 0 0 0 0 0 0 284960.2 0 133625.8 0 0 0 0 0 0 0 182026.4 0 0 173196.9 144471.2 0 0 0 0 0 0 0 265517.5 605938.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288564.4 167575 0 0 0 0 0 447.3115_91.3 C08890;C08896;C16495 Convallagenin A;Digitogenin;2-Deoxyecdysone M-H;M-H;M-H Multiple NA;NA;NA 447.3115 91.3 3;3;3 447.3328_277.8 21313128.5 20616943 15391086.9 14637725.2 16588501.7 13140626.4 14221436.5 18829294.2 18445319.4 14871221.5 11935985.1 17777400.6 19210629.1 20207260.9 13133555.5 17692316.5 14463058.8 13920345.1 13717908.8 18357635 13825960.3 14602420.4 18920142.3 16380666.8 16454274.5 18555477 16610311.9 15329372.4 19504713.4 12983099.1 23100032.5 17318326.4 11637905.2 9675234 14280571.3 21590599.2 16943008.4 20243110.1 16232992.8 25541505.8 23575424.2 22034512.7 18608148.7 26065650.7 12515158.4 19737395.3 22973353.5 21091472.1 25083118.7 24617570.8 41518918 37822968.9 24097297.9 24111194 20647081.2 18292401.7 17221556.8 19360455.5 20433180.8 23162810.4 22767258.2 19272111.2 19430661.9 18655977.2 19216581.7 14249171.5 13494046.1 19133939.5 14760082 17895314.9 17365262.3 15350410.6 18035654.8 20774874.4 20778758.8 20095785.9 18515594.1 20603656 16802533.1 21561953.2 22752328.2 16930546.2 26644147 14758379.3 12081673.8 12950617.2 13147105.3 17187819.3 22753518.7 10436861.2 20782385.5 20626839.7 18085288.3 19487242.8 14794977.1 10848673.1 11682829.5 15595174.2 15940661.3 36628065.8 35396858.4 22783861 21340997.5 25426273.6 21219296.8 21196981 18730455.5 22434294.8 18642206.9 17629918.4 21420437.4 18059832.8 17793058.4 23237207.7 14685128.7 17287790.8 17458373.5 17304319.5 18385259.9 14657090.3 22274459 15541257.3 15696555.6 18248253.7 14728509.2 16760676.3 12805281.6 23721811.8 17617713.3 15991933.2 17375692.2 12067187.8 11109547 15605663.8 18003060.6 21724366.1 18668495.9 6115259.3 14777217 13115590.3 21133487.9 12666366.8 21641897.2 18928794.6 18519054.8 18925352.8 22531692.9 22340444.9 34460623.1 29675676.5 19196787.2 19096593.9 32907960 26527746.1 13039946.3 26638938.3 16518421.8 21561209.4 27040907.6 14930577.6 21437203.3 23028830.3 19696996.3 24377202.4 18499824.7 10520130.8 22027769.2 13992106.5 12049715.5 15274921.8 10303523.8 15759099.9 15983382.7 14243549.7 13907537.3 22506185.4 11892302.3 17785736 12487660.4 17078512.4 17361681.2 13201736.4 17556452.9 17493506.5 19005483.3 24354305.4 17727422.3 23116852.2 14812308.9 11755674.5 22193373 18562171 18512392.3 13092396.3 12942355.9 16289753.7 23583789.7 13610405.6 23777563.6 38100714.8 17728898.2 17234770.1 15656443.5 15771866.7 21757107.9 16008029.9 16989679.6 21505828.5 20428201.8 20158756.5 24117280.2 14060378.8 13994425.5 25697256 17563855.6 18704839.2 11487288.1 13237213.9 18546191.3 17779632.2 15628018.9 18135450.4 18151331.7 19015799.5 14591189 14523715.7 20348788.2 18855737.3 16508822.3 20838531 11933857.8 20618411 16628145.1 15435259.6 6684304.6 15243872.4 24762516.4 21771751.1 15025503.5 14215448.3 22559274.2 11925920.3 22583752.3 15661348.3 15209805 30526962.6 21602877 447.3328_277.8 - - - - - 447.3328 277.8 4 447.348_255.1 1055109.9 0 942098.7 967110.8 1285116.6 4926854.5 5121352.5 2252757.9 6276841.8 5258677.2 2995399.1 3818244.8 931758.3 1446671.6 3506917.5 1815662.3 2507044.2 2416220.7 3706364 2697010.4 4556732.5 5184709.7 3888565.8 2197709.3 2081412.9 1308722.9 0 3517581.2 7285722.1 3312477.9 2273817.7 2508662 6890673.8 3125748.3 2611383.9 0 2898493.4 2005246.1 2054268.6 890081 2457279.8 4236741.5 5931528.8 0 2290441.8 4586476.8 0 2523710.9 1062665.6 601099.8 0 0 415426.4 0 0 1641316.9 2565587.4 3300194.2 3068435.8 1360376.9 0 2410590.8 2524037.2 0 0 5285791.3 4612010 1403297 4480080.9 4235608.8 0 1708563.2 3335241.9 0 0 353514.9 0 4301807 6955911 4281872.9 4023910.4 2893228.1 0 1765179.7 3281187.3 3182170.7 3389837.5 0 2671219.5 0 0 0 851258.8 0 3170185.4 5190071.5 5712193.7 0 59491.6 0 0 917043 467477.4 3588536.2 4504677.2 2046476.8 0 2019073.7 3618930.2 6077696.2 0 2618853.2 0 817371.6 6704689.2 0 4884554.1 968524.1 0 4663796 0 1667071.9 3570361.8 688530.9 2675800.9 0 0 2741011.4 3869003.4 2149716.2 0 6913085.8 3119292.2 3390078.2 0 4504685.6 0 0 4453539.5 2535597.2 1564667.8 0 0 0 4170724.5 2079383.2 2003139.8 0 0 1000779.3 1930328.2 0 5062138 0 6844237.5 0 0 2874637.4 0 0 2980321 0 0 0 0 6980394.8 0 0 4430583.6 1220241 2480816.1 0 3575500.2 1851423.1 0 0 2758848.9 0 0 1886416.1 3167571.8 0 1723553 2152020.9 0 0 0 1130611.3 0 0 1454406.7 0 5944878.8 0 4441847.8 0 2074838.6 1950418.5 0 0 550593.3 710357 3214741 4643317.3 4177415.4 2438785.2 3144111.7 0 3991559.3 3230617.3 0 0 3512107.9 0 3023488.3 2574027.9 8803926.4 2367146.2 0 4072053.8 5044977.4 2210821.8 0 0 4208146.2 0 0 2010587 0 2050443.9 0 0 0 0 0 1598124.6 1999628.4 0 2629829.7 0 851681.8 0 2633191.3 0 0 0 0 447.348_255.1 C15791;C15793 Teasterone;Typhasterol M-H;M-H Multiple NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N 447.348 255.1 3;3 448.1339_61.7 696229.7 2170081 1082518.6 1045252.4 347874.7 0 1345374.1 575920.8 161412.7 0 444850 24490.8 0 0 129727.8 96086.3 0 0 79718.4 0 0 2208555.2 1387756.2 306511.7 101577.5 928706.5 1013068 841406 0 0 58368 33653.4 0 493184.7 0 9017 0 129034 3252416 0 556948.4 0 0 431048.9 109844.7 632586.1 104966.5 0 1004197.8 963018.4 3117727.8 2031803.1 810063.2 877273.9 79063.6 0 0 0 717864.5 0 490712.7 1172620 0 893349.9 618725.8 324683.2 0 456221.7 0 260830.1 439770.4 0 576545.4 0 770039.7 936985.8 2008497.5 1056839.6 108588 34101 0 1123290.7 179932.5 0 61169.8 622025.2 0 964551.9 445199.4 0 2886454.6 0 449362.5 0 0 727627.8 0 838168.3 857471.1 3498857.9 1451448.1 809595.2 526014.1 580473.4 580848.7 1314362.9 0 0 0 0 0 1974128.5 0 142275.2 0 0 0 1729105.2 451328.8 0 1194091.4 167720.1 0 640170.5 0 0 159262.5 163688 431196.1 7570.3 157816.3 283430.6 0 2008405.4 0 769565.7 475848 0 1836719.6 132969.7 433834.4 0 239413.9 0 0 0 1160109.5 1302387.1 3144643.7 797466.5 445151.7 254633.5 5864291.5 0 1012320.3 384298.5 198505.9 512727.5 379759.1 0 0 170557.5 94990 121340.2 143424.1 0 147842.6 0 509912.7 738930.6 260011.9 449516.4 132877.6 395126.9 328959.4 85434.8 121884 155526.7 0 0 119393.4 0 100412.2 0 894356.4 165688.7 314031.1 151077.4 226993.5 417410.9 283161.7 178837.2 3439530.8 111072.5 105178.5 175196.9 549241.2 462641.4 925016.3 3344193.7 982423.2 1117744.5 42924.8 651792.8 546287.3 705960.3 495857.8 0 455825.9 776092.4 34069 193150.3 238531.9 16183.3 664916.1 272528.1 89600.2 0 0 0 0 0 717749.1 865416 9858.5 5135.5 394222.8 1232.1 0 0 0 0 174161.8 0 0 0 514956.6 67140 1399660.8 0 323220.6 0 687330.2 866003.7 777983.2 3852686.8 304560.9 448.1339_61.7 C07743 Moricizine M+Na-2H Unique InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N 448.1339 61.7 4 448.1738_182 585124.9 593636.9 323185 306487.4 713207.8 618110.7 524348.4 604421.5 687350.7 573081.2 603790.1 538215.9 624065.1 946610.7 765316.1 578220 784912.6 720448 569241.1 963753.5 699388.4 717965.2 1000555 611945.6 1044700 357377.6 329068.7 808361 802975.3 752395.9 914791.4 808633.3 606019.4 649515.1 850780.6 844220.3 746402.6 604460.9 516988.3 495419.9 391527.2 356700.3 351168.8 442190.5 351133.3 373030.7 335549 345724.6 234802.8 223561.8 319078.6 399420 430195.7 358355.1 705161.2 680225 730142.3 675905.7 822918.7 717232.9 685365.1 649190.2 571656.2 561529.3 818757.2 634466.4 501421.3 648986.2 615234.7 875814.9 565190.5 671915.4 433856.5 550723.6 148022.2 65427 865442.4 352939.3 757084.3 656343.6 924157.4 551662.8 902109.5 481900 316786.7 514228.2 551089 590723 711904.9 453060.9 665106.8 372063.4 545530.6 776542.8 402766.5 544154.8 581276.6 134860.7 168997.8 705365.2 383479.9 273395.8 301930.5 578749.7 494981.4 538417.7 518674.7 563140.4 624428.4 664167.6 488733.7 666783.9 536146.9 914243.5 401257.2 514064.7 460004.4 560761.2 711493.1 592723.6 690781.6 398958.7 427469.1 340099.3 494316.2 477218.5 1221962 857967.7 507758.4 532739.1 545448.2 554901.6 535260.3 647186.8 851935.6 948935.7 745146.2 0 926243.2 574054.7 727586.9 429458.6 662016.6 595470.8 611370.4 425124.4 213961.3 209579.1 292105.1 361940.8 166707 258802.8 564647.8 668901.9 447363.3 872326.5 518810.4 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2541372.9 1873235.5 1622715.9 1481957.1 3053990.2 0 1278293.3 0 1611727 2025612.7 2268634.7 0 1860991.9 0 2171848 1658047.3 3463333.2 0 2155409.1 2060748.4 4471556.2 0 3820002.1 0 2121091.2 2498201.9 2749715.6 1848183.2 3125355.3 0 2899033.1 200043.9 0 0 3283484.7 0 4052199.9 2164976.5 2133784.4 3728305.8 855746 0 2905194.7 0 0 0 3228835.9 0 3205287.5 0 1013794.3 3300884.2 0 2430279.6 0 3722497.9 0 1529429.5 3744897.4 1938843 0 1978790.2 0 1454770.4 0 0 0 0 0 1757641.8 1441884.1 2234921.4 0 3046738.2 1866656.7 0 2799500.2 0 3277641.5 0 0 2810743.8 0 1472335.8 0 0 1739534.6 1000738 4021093.3 0 0 0 0 0 0 0 0 1214801.9 0 0 2334154 0 0 2511979.5 2262357.4 1232953.8 0 2643518.2 2047466 0 2245793.4 0 0 0 3423564.9 3357193.6 0 0 504577.6 2408591.3 1253492.9 0 0 3478357 3232240.6 2212652.6 0 0 0 2036552.9 2198457 4467080.7 2167260.6 0 2045343.4 0 3795648.4 0 0 0 2170263.5 448.8004_23.3 - - - - - 448.8004 23.3 4 448.8339_23 1999780.4 0 674491 0 0 1120395 0 0 395989.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1008385.1 518005.6 1509253.1 1381967.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292360.1 0 1438617.1 0 0 0 659809.7 0 0 2382963.2 0 0 0 0 0 0 0 0 1302472.7 0 0 0 0 1004992.7 1448694.7 0 935215.6 0 0 0 0 652570.5 0 0 0 0 0 0 0 0 861980 0 937841.3 0 0 0 0 1026442.6 0 0 0 0 0 0 0 0 2006767.5 0 0 0 0 0 0 0 0 0 0 0 1587660.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677807.3 0 0 0 0 0 0 0 0 289780.3 0 0 0 0 0 0 0 0 1243341.3 0 0 1449167.7 1013857.2 0 0 0 169235.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548895.5 1050746.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1237004.7 988090.9 1857887.4 2125095.1 1808968.6 1126565.4 0 0 0 0 0 1553411.5 1172315 0 0 0 889348.7 0 0 0 0 0 0 0 0 0 0 628738 0 0 0 0 0 0 0 0 0 752376.3 145753.3 0 0 782881.5 0 0 0 0 0 707925.3 655229.4 1648098.5 0 448.8339_23 - - - - - 448.8339 23 4 448.8392_25.3 7670326.7 10298158.3 15512545.6 9456211.7 10724329.6 12603465.1 10528951.7 8372449.6 8265643.1 8454794.8 7469106.2 8320083.7 9092176.6 10267409.8 11925830.6 11350469.1 12924918.7 10783011.4 8821337.7 10215278.2 7645361.9 11433452 13118634.1 10725973.3 13397047.5 20339336.2 15000168.3 21921033.1 12953094.1 10751103.5 13683469.1 12230360.4 13963391.1 10988648 3428254.7 11870042.7 9842708.5 15750541.5 11843462.4 11706426.6 7001055.2 12051534.3 10756532.4 11900423.8 7226682.2 18113141 10526356.8 13792223 16892276.3 16394498.1 7188076.4 11495114.9 18239821.1 16063866.6 10697527.9 8664293.6 12353786.9 11030791 9899770.8 7973151.4 10509202.9 8424479.8 11918096.9 8278393.3 11939743.2 7960660.7 11350856.7 11740156.3 9718094.1 9674265.4 7949763.2 11906041 10683151.3 7146727.1 16065552.9 19138910.3 10290447.8 10201590.8 10503301.2 9616820.1 11022581.6 10205507.7 7922512.5 9787219.3 9977367.2 11671223.5 9616487.8 10909802.3 9539117.1 14744099.5 10964542.6 8558724.3 17373257.3 7783465.9 10181957.7 10383505.5 11560115.6 23099053.9 23470779.4 15227876.2 16469409.1 21031543.1 19972813.3 10130313.4 12456070.9 10301935.9 8786823.9 11601934.8 12311141.1 8712551.4 9065255.6 10219683.2 12718464.2 11681563.5 11337331.4 12268198.7 10904070.3 12254771.2 10887972.8 11820681.5 10271217.6 11471368.8 10356609.4 23042712.2 9958821.7 10800711.3 6430729.2 10965884 10510919.3 10870215.9 10972179.5 12370029.3 10195968.1 9671881.6 11561971 11380158.9 9876498.2 3430807.1 12257776 10497891.6 9913255.3 11186130.6 11596710.9 9817438.4 11134489.6 8331317.9 16950124.7 18342730.3 12958098.9 18277683.9 20042802.1 25233323.7 12115810.5 10836626.6 5073604.8 10687221.9 12100912.8 10754575.6 14251173.2 10735851.3 10582371.4 9803749.7 10785178.3 11316574.7 9001902.8 6805282.5 10891719.3 11576769.2 10156372.5 10383328.1 10874578.7 9041545 10597151.3 20840509.8 22636942 9020322.8 9860451.2 8814836.1 9177658.9 10369326.1 10487758 10976254.7 10611359 8117815.3 11567505.5 9050768 10159202.5 10907056.9 10151578.9 10597156.8 10882202.8 11528538.6 10215778.7 12432262.6 10613069.9 10600668.5 11868604 9487071.2 17043745 14292777.1 18569365.8 19087869.5 11021384.9 8854963.2 9450031.9 8072379.8 9038324.4 9011666.4 11570853.2 9783340.9 11440277.3 10522527.7 15131148.5 9930911.7 10977523.1 8786367.6 9706855.6 9266503.6 12266067.9 10514822.7 9147597 9691386.6 18441396.3 18009259.7 10383264.9 10938931.6 10419499.9 9956659.1 10410859.7 10413694.8 9463625.9 16242149.1 10217949.4 10744246.9 3270168.2 9822544 10506720.2 8612501.6 10290419.9 11383077.9 9380388.1 11379289.6 10037048.9 22198610.4 22742878 16163278.1 10089678.8 448.8392_25.3 - - - - - 448.8392 25.3 4 448.8504_20.3 0 7877621.9 11584299.2 11305931.6 0 0 0 0 6671766.1 0 2140958.3 2163123.9 0 0 0 0 0 0 0 0 6023195.4 3452394.2 0 0 3375769.3 16174690.9 10457106.2 18556144.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12905861.9 12379737.6 8493773.3 0 0 0 0 0 0 0 0 0 0 0 2361777.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3172499.1 0 0 0 0 0 0 0 0 15874074.6 17271451.1 11553205.9 16004650 21134015.9 19640424.8 0 6382746 877731 842435.9 0 0 0 811182.3 0 0 5680239.2 6511151.6 6042648.1 0 7004203.4 856909.9 8860541.1 871681 852060.7 854832.1 23059713.6 0 0 913437.7 0 4360699.1 0 971725.8 4823742.3 3972449.7 845179.1 6968089.7 5808918.5 6079398 4033281 11831268.1 7057447.8 6579127.6 8865413.9 5966814.3 4087481 0 5113264.4 15495429.9 18157886.1 0 22975332.2 0 10903088.1 0 14021671.3 813790.6 12747892.6 0 795781.7 13609557.9 796042.3 5285999.1 0 793365.7 5951117.9 7008058.6 7550873.8 0 762618.7 733715.9 0 13531101 7925342.9 828409.7 0 0 718700 0 796953.6 813880.1 0 7256436.1 0 0 4784826.1 0 6726176.6 0 7704010.5 0 6211343.2 0 0 781140.6 20521406.5 0 0 11287351.4 11554542.6 0 0 0 0 0 0 8134951.4 0 1159285.7 0 0 1193222.1 0 0 0 0 0 0 0 0 6817966 0 1203843.1 1192049.1 17190200.5 16902450.9 7291875.7 5290826.6 0 0 1150190 1444181 1204283.5 0 5937681.9 0 3294535.6 1188493.2 0 4934681 5126872.4 9764967.6 1262082.3 0 5353358.9 20464452.8 21030198.4 16505378.9 9030499.9 448.8504_20.3 - - - - - 448.8504 20.3 4 448.8623_143.4 0 0 0 0 333956.7 0 0 0 0 288757.3 202101.2 314106.3 0 280743.2 0 0 0 172560.4 0 363318.9 465782.1 266685.7 232468.1 142746.8 361432.4 0 0 0 0 285757.2 0 0 0 374406.9 816177.1 0 72834.6 0 355652.2 0 0 0 0 0 82056.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439359.9 0 0 321390 355224.3 0 0 0 0 0 0 0 0 0 0 0 0 0 182163.2 0 0 0 0 0 208553.2 188241.6 0 322616.4 0 90237.8 0 0 0 237423.7 0 0 460375.1 0 0 0 0 0 0 0 109412 322995.5 226147.3 120227.3 0 0 27123.9 198102.2 0 0 265323.7 0 396799 0 322897.8 338168.9 0 281651.4 195708.8 385336.4 0 0 0 857861.6 295286.6 439700.9 196191.8 300243.9 364534.3 302226.8 303536 314251 172023.9 377758.1 864569.6 371660.1 285359 379889 0 229617.8 200816.5 319560.6 194104.7 0 0 0 0 0 0 99060.8 262155.7 697367.6 28099.1 0 676527 176720.2 523406.6 431897.9 216111.3 405057.9 419978.2 235969.1 307077.9 0 577919.2 259722.9 226295.2 332463.1 379143.7 349063.5 0 0 269740 0 361524.9 282120.7 0 367013.6 0 0 253877 286429.5 0 143200.8 477561.2 109631 323761.9 0 0 227955.1 0 0 249352.9 0 0 0 0 0 0 0 273173.6 340194 334012.1 469171.8 230517.5 120759.3 111873.5 0 0 0 170194.5 137992 276591.2 0 0 186555.2 0 298902.4 154294.7 0 0 0 182244.1 0 426714.8 436321.1 0 339385.4 0 425995 0 980007.8 447675 0 127086.5 304099.3 184264.2 361391.3 0 340382.8 0 0 0 278278.3 448.8623_143.4 - - - - - 448.8623 143.4 4 448.8776_25.1 0 0 0 0 3380789.1 0 0 0 0 2124713.7 3318658.4 1793904.7 0 0 0 0 0 1869568.7 0 3592498.6 3271988.6 4479207.1 2626031.7 0 2682197.4 0 0 0 0 3240235.3 0 0 0 4174494 766878.7 2617703.8 3083679.3 0 0 0 2418654 0 3720033.5 0 3049995.2 0 2039742.9 0 0 0 0 0 0 0 0 0 0 2005570.1 0 0 0 0 4792290.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3022730.2 0 0 0 0 2079430.1 1306580 4479496.3 0 3422490.5 0 3035324 0 0 2720054.4 2805053.2 3007553.1 2707544.6 2381437.3 2720746.9 0 0 0 0 0 0 2355149.7 2386778.6 2831234 2503100.9 0 2646401.1 2939581.1 3321313.5 0 0 3035855.2 0 4357961.1 0 2786683.9 3380420.9 4139682.1 2721370.4 530047.6 4633668.5 0 0 0 0 3403046.3 3460257.1 759930.8 2998590.1 2890633.2 2496068.4 2779130.7 3101885.6 3734125.8 2624497.1 0 2171342.3 2627306.3 4311628.4 2840592.6 2116365.8 3546712.3 3280193.9 2541340.5 0 0 0 0 0 769072.8 2433067 2904016.5 3647110 2506769.5 0 4314460.9 1426478.2 3600452.2 3151839.1 2355904.2 3718608.4 3443847 3151425.9 2414544.1 3050474.5 3247503.6 3585079.4 0 4178962.8 3828985.8 2350548.9 0 0 2389088.1 0 3060356.1 3867491.6 2439389.6 4515331.5 2797383.6 2530034.4 2140254.6 0 2232842.1 1732838 4124885.9 2312620.5 2744048.5 0 0 2229892.2 2331070.8 2037628.5 2817249.3 0 0 0 0 0 0 0 0 3331912.9 2040426.2 4390741.5 2116847.3 4205903.3 2743015.9 0 0 0 1951747.6 1977585.4 3154229.2 3290685.4 0 2127885.2 0 4567169.4 2077793.1 0 0 0 2288768.1 0 2423160.6 4488303.5 0 3477962 0 4167621.7 3259053 0 2281289 2569393.8 3289780.7 2383488.4 2616309.2 2478471.5 1385597.3 3334890.1 0 0 0 2144650.7 448.8776_25.1 - - - - - 448.8776 25.1 4 448.9331_118.9 830244.4 217712.4 404543.9 392267.8 1319962.5 275866.4 426686.2 472482.4 307688.7 463740.4 349823.6 483557.8 242993.1 283601.3 292631.3 228847.8 246472 1742417.5 569545.8 221437.9 302236.8 294642.5 410099.5 284679.7 187956.9 425682.6 422417.7 439858.8 284744.9 513700.2 250678.8 535352 427205.7 297153.8 383947.4 332313.7 290105 0 229677.3 337425.3 267093.3 550227.9 264473 194997.7 593254.9 359371.8 264890 215645.1 316607.7 387253 247447.3 237784.1 453532.9 427317.5 267134.4 342967.3 1167853.6 1170388.5 0 657550 284525.3 939872.9 272556 291637.2 356235.8 280528.5 88032 218832.3 0 0 871620.4 713772.4 241098.5 142224.2 473115.7 490091 545561.2 176788.1 0 64853.5 272278.3 0 391954.6 146337.5 442914.8 0 407491.8 322256.9 812725.4 107821.9 251527.9 293632 193495.5 141503.7 158875.4 267063.6 431572.5 453816.3 426675.6 306198.5 181784.9 418012.9 368090.4 500409 692328.9 704337.4 365775.1 499026.6 66413.7 729471 581307.4 0 657696.1 648911.3 0 128134.3 850095.2 39930.4 587035.7 211718.4 282287 77783.2 513416.7 376656.3 290329.5 0 1056445.5 386987.1 102823.1 625042.8 83240.1 1029249.2 533208.5 214528 82219.9 887431.5 330175.5 0 226310.4 199824.4 334861.5 156204 250809.9 428645 399136.5 144105.4 360486.9 382345.3 161143.1 235309 300548 362962.8 222848.4 69679.1 407313.4 389240.8 0 493492.2 380719.2 271914.3 218831.5 178133.6 113875.9 1053761.3 290349.7 676900 207814.4 435545.3 143407.7 6315.6 935095.9 397398.7 220963.1 313001.9 355517.1 1201516.2 0 256739.3 326623.6 622791.5 150956.2 300715.9 431583.8 1104693.6 209688.9 240046.9 756080.9 516522.8 320258.5 472719.1 183508.9 0 518746.6 238652.2 440716.3 614852.7 460540.1 482306.3 242078.8 130292.8 422252.2 424249.1 579445.8 0 169841.4 681096.6 288568.2 296483.9 62606.3 154316.1 0 0 639745.6 105771.1 526539 306205 66489.6 396646.4 495122.7 162086.7 516493.6 289457.2 461614.8 422469.9 0 231554.7 208373.4 702442.3 772471.4 0 395323.6 554090.1 733016.9 635323.6 0 304088.4 501735.2 481974.2 494945.8 278375.5 224634.3 0 433886.2 414176 369604.5 250995 1218064.8 448.9331_118.9 - - - - - 448.9331 118.9 4 448.9887_36.5 0 13516997.9 8256907 8375859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7707375.1 8463741.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6716713.2 6940785.8 14320814.5 16050306.6 12518373.3 9775479.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1844000.7 0 0 0 0 10150356.3 12136187.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7185371.6 8425596.5 12970997.6 11993198.7 8187882.9 7272377.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7162259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11471103.3 12513474.8 18353975.3 13417822.3 9226255.6 2943506.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10803751.2 5092691.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9952706.4 9351683.2 14395732 7372938.8 8358735.8 8481767.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10219319.4 9576032.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7616497.3 7996117.3 15847692.3 0 448.9887_36.5 C00104;C01347 IDP;Inosine 5-diphosphate;Inosine diphosphate;dXDP M+Na-2H;M+Na-2H Multiple InChIKey=JPXZQMKKFWMMGK-VTHZCTBJSA-N;NA 448.9887 36.5 2;2 448.9978_40.2 629992.4 6665823.7 5382094.1 6291955 0 1229435.4 0 638549.6 595284.7 0 594580.7 595381.4 597240.4 594259.3 0 779651.8 595866.2 0 0 0 595533.7 595907.7 591757.7 592743.4 588248.4 5309905.2 7246054.4 0 598921.1 0 0 0 610888.1 0 0 590235.8 0 0 606590.2 0 0 0 0 1194058.7 922553.8 738077.3 1838878.6 599350.9 4433573.4 4712935.6 11931123.6 9594963.8 7293118.9 6926130.7 149972.5 0 0 0 0 0 0 489380.5 0 0 0 0 15429 10050.2 0 0 0 560975.6 0 0 6292936 6607959.3 72191.3 380400.5 0 254948.1 0 0 0 0 0 5562.8 0 10321.8 0 0 7520.3 0 10796.2 0 0 0 0 2705759.6 3797471.7 7629138.8 9351031.4 5543728.6 5315548.7 94403.1 0 338314.3 0 230929.4 0 291342.2 0 0 0 0 0 105787.2 0 183674.9 0 223675.7 384141.5 0 0 3892288.4 0 0 0 0 0 0 98925.2 0 0 0 97554.5 0 0 98989.1 0 0 102512.2 1469522.1 94370.3 267297.9 0 0 6346933 6775669.1 9356658 7352518.6 5774651.9 505822.2 0 0 0 284080.8 0 0 0 0 287581.3 0 785808.8 0 0 0 0 0 283940.9 0 0 0 282395 3763158.5 1739079.7 677230.7 0 313928.8 0 0 0 318954.3 271943.3 0 0 0 0 0 894498.3 0 2107973 0 0 0 402859.9 0 4836221.3 3374399.3 9421966.1 3561312.2 6717837.7 5223615.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4883346.9 4808946.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1763387 2606728.5 5644951.4 0 448.9978_40.2 - - - - - 448.9978 40.2 4 449.0799_100.9 0 52081.1 52856.9 52060.8 83381.2 120181.9 24307.4 55007.8 1142070.1 344834.1 456792.8 650735.5 66183.6 154334.3 37224.6 49699.1 152258.9 139801.8 124158.8 90631.9 75891 89807.8 31717.9 175364.6 17841.6 52620.6 0 103647.6 104129.5 388020.6 187417.9 51031.2 48290.1 61564.4 275181.1 45999.8 196068.7 11893.3 124995 102321.9 827252.1 819233.2 26702.9 81627.6 376323.6 160464.1 52063.1 102739 61267.9 54243.7 62349.2 99534.2 71978.6 103819 147343.9 0 239991.2 244502.8 85100.7 123266.8 107646.7 83331.8 0 182173.9 122660.8 67021.5 222837.1 1547072.7 75620 0 109269.1 0 152286.8 71363.6 101248.6 79961.3 54651 167671.4 151327 79003.5 134879 74719.2 62147.4 0 147877.4 213880 121587.5 90309 154023.4 0 571354.9 173223.8 386015.6 62130.9 0 177017.7 70125.8 92256.6 96020.8 108796.6 59536.9 0 31316.3 335587.7 202265.2 182834.9 30396.1 139019.6 0 533949.1 72547.6 198381.2 124682.2 245872.9 219436.3 281262.5 385094.8 107856.9 169271.5 0 351910.2 132222.4 217048.3 11646.6 100826 0 409463.9 165563.3 94766.7 414512.6 80575.4 473699.1 361580.8 223564.8 26239.4 469080.1 0 0 0 0 337808.6 337181.4 322798.4 351181 384207.2 0 68247.6 0 0 103636.2 97526 91447.5 237122.4 165590 101236.8 70872 88115.5 217077.8 179159.6 82652 205511.6 150450.4 112488.6 0 247530.4 167531.2 57452 360781 1680448.9 81810.5 0 84605.5 120070.1 59222.1 56293.4 132687.9 114770 88240.4 122024.2 170151.6 0 103894.1 353402.2 115294.2 160616.5 99401.7 193638.9 123030.4 145220.7 93582.8 101148.6 104989.4 367894.8 159196.8 110212 150769.4 112050.5 91841.6 98187.4 0 51524.5 35572.8 346911.6 122123 175517.3 336671.3 376815.8 71605.3 92414.7 831935.6 197415.6 151692.5 277936.2 0 86264.5 114412.1 110436.1 599057.7 0 146904.4 251845.1 398486.9 385.9 68814.9 63078.6 175062.6 133104.6 0 72422.1 432153.2 555535.7 293951.4 0 47150.8 0 102574.4 279292.9 241716.3 0 15661.3 0 38123.9 212719.2 0 35376.9 68279.1 86897.9 449.0799_100.9 C12092 N-Methylanthraniloyl-CoA M-2H Unique NA 449.0799 100.9 4 449.0972_195.4 552862.2 467593.4 481020.7 426315 691941.7 620935.3 635887.3 580603.2 486505.9 587983.4 470046.9 668532.6 754892.4 587173.5 644635.9 642285.2 716229.3 648442.4 580042.2 644429.4 574918.2 542860.2 653645.2 650146.2 476512.7 350403.3 373200.9 564700.4 684262.4 565549.5 676006.1 466018.1 682591.4 631146.4 661103.3 647984.6 704209.7 627407.8 649908.6 575319.5 724393.6 703427.2 741879.1 699033.4 701494.2 740165.9 618169.5 677505.4 627729 737744.6 506930.1 378001.7 529184.4 605349.8 677358.5 564343.4 684575.7 647893.6 606154.3 431523.7 584052 581060.1 709391.6 561267.9 545450.3 704306.5 657141.2 712805.8 572165.8 499612.4 762704.7 497677.8 732949.4 553505.6 340966.6 541102.5 612620 630963.3 688548.9 787924.4 611034.3 637447.6 686504.3 714961.5 602856.9 639321.9 614267.4 684456.4 668960.7 599641.7 710766.5 703737.1 599484.9 535111.5 719579.7 686018.5 625779.6 430124.9 467939 629503.8 570298.6 603156.4 446301.9 515472 567545 489195.5 627183.5 686039.9 568535.5 517936.4 657143.4 600216.4 575279.3 572515.7 714924.5 654481.3 610738.6 667651.8 688422 674378.3 577348.3 642299.8 686413.1 411138.7 584217.9 602252.1 468511.8 656966.2 759974.9 684021 658169.8 0 509919.2 493982.3 678910.1 440616.7 609089.3 871943.8 615201.3 541141.2 639286.2 695576.7 625552.4 608175.8 613447.6 687738.9 475795.9 506102.2 612274.5 411815 484252.3 575976.7 555465.3 703482.4 562095.5 655359.4 673189.2 627001.3 697338 651688.1 626325.4 597379.3 624896.7 716525.8 440553.4 400987.1 636996.1 725709.1 622422.5 636460.7 712653 717116.6 628246.7 447727 503510.8 555779 650946.9 704488 590939 799676.2 627700.1 678545.4 728072.1 685302.4 661667.9 666005.1 656027.8 620561.7 663574.5 675305.8 685471.9 663911.3 655750.3 589577.6 508442.4 634972.9 318689 545773 505976.2 611097.3 522383.2 355107.2 569517.3 580314 458184.7 563730.8 582106.6 707448.3 662724.3 585349.5 697600.3 604811.6 663010.2 640158.2 684514.2 668792.4 573633.6 640340.7 557906.2 565502.5 719641 703979.1 320985 482469.9 700139.5 660917 559971.7 698454.9 735859 700050.1 659306.8 594638.3 570872.7 677863 773621.9 672382.4 587283.1 531862.3 385799.8 718076.6 594372.7 696276.6 647989 556252.9 633523.9 633959.2 757116.2 449.0972_195.4 C10871;C10874 Picropodophyllin;Podophyllotoxin M+Cl;M+Cl Multiple InChIKey=YJGVMLPVUAXIQN-BCVBHCCTSA-N;InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N 449.0972 195.4 4;4 449.1331_46.9 1053277.9 214775 52389.5 644428.1 587369.9 0 88219.7 0 605523.6 925591.9 1744675.7 0 1115706 1005568.7 1317284.2 1422612.9 2003900.9 0 1821813.5 1317093.6 1512250.5 1397102.2 83702.9 1708788 0 90155.9 0 906337.2 1832578.2 0 1553496.4 0 827106 0 1092635.3 1093343.3 4008831 0 647020.1 1181732.1 853727.4 989501.9 3542506.9 1027592.4 1012634.2 0 1308614.6 2092737 372140.2 0 90365.7 105243.2 0 0 1197120.6 958084.9 1369892.4 1052166.4 1221758.1 1327659.5 2510910.5 1433686.7 1143744.5 1577192.7 0 4629370.1 1124102.8 2359692.9 2040867 0 665970.5 0 1103790 0 75764.4 0 487443.7 48734.4 1219779.8 1608659.8 1246196.5 48544.7 1323905 0 1236445.6 963153.6 1914479.2 112355.2 1313573.4 0 229633 1291023.4 919916.3 0 0 1104654.9 1049402.4 1057587.8 0 141810.1 211553 577995.3 717780.5 0 1525616.1 860594.7 1294375.1 0 0 0 1379288.3 2720883 0 933197.1 2422179.3 1233429.1 3139630.9 251762.4 0 0 49190.9 0 1038631.1 0 0 0 0 948529 1115983 1072093.8 409589.5 1714520.3 659775 2401741.9 986128.6 669503.4 0 0 175074.7 777373.4 1426437.6 1780326.4 2183705 1742494 2043269.4 1388676.7 561223.3 52031.9 222908.5 403759.1 271296.1 1955805.5 5065103.6 1313062.8 1255622.7 356490.8 792831.1 1752995.4 1551252.2 787716.8 735877.9 585402.2 685029.7 741197.4 1229603.1 261441.9 802659.9 922443.1 343732.4 589496.9 656996.4 1579547.3 643186.4 1199129 999385.4 540546.4 1194781.5 1776965 1156539.8 1481074.8 1294071.4 883201.1 1512401.8 1744857.2 1450733.2 1072389.6 1227396 2044470.2 1303358.5 258762.7 2049617.6 1311805.2 3709200.3 1206343.7 895516 965779.2 320672.4 412566 385920.6 0 0 0 0 1253741.7 0 0 696160.1 2208085.8 515097.8 2103556.1 2706903.5 1250757.8 1862719.2 2589150.2 0 894094.6 1785440 1703653.1 0 1453665.3 848246.2 1094093.3 0 0 779355 1052585.1 1025375.1 0 422609.5 1210295.8 1593282.5 1897819.5 1615593.8 0 0 190753 1630879.8 1738082.2 1251327.2 2480457.9 0 217764.5 1076956.2 0 0 0 1175049.8 449.1331_46.9 C06958;C10707 Diltiazem;Neoisostegane M+Cl;M+Cl Multiple InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N;NA 449.1331 46.9 4;4 449.1488_67.3 2734001.5 870294.8 0 0 250569 237218.6 274789 0 0 0 0 0 0 244540.2 1119912.6 1458667.6 347680.3 0 0 1519791.3 234632 0 516559.3 0 440507.2 0 0 0 0 394537.7 3338984.1 289871.3 0 0 1646117.7 363618.4 263893.7 0 832665.9 356463 0 1368420.1 329084.5 0 0 237895.8 0 0 0 0 1256626.8 1783721.2 0 0 0 359120.6 436520.5 388666.8 491067.6 378020.9 406163 670905.6 583272.3 0 382628.8 4800146.6 404031.1 328325.3 381444.7 490358.6 0 399013.7 2318202.7 460128.4 0 0 1080184.6 569569.3 479190.9 475004.3 3315533.8 764098.5 1718351.4 0 0 431121.7 402089.9 539915.5 271613.8 430838.3 301830.1 1926267.4 227388.1 493012.7 486972.9 334438.7 269090.6 0 0 1782676.7 1725964.1 2502259.7 0 767179.8 656760.3 579414 281083.6 297246.6 0 2100031.3 298256.7 905534.9 0 357611.2 474911.1 261904.6 343386.1 0 775433.3 309232.1 756745.4 695276.8 283761.9 0 378725.2 0 0 502828.9 0 1580893.5 348280.8 0 0 542451.5 310197.5 3314582 898763.6 0 452279 378751.8 1469446.5 319247.3 634204.7 1182697.6 764106.3 410467.9 0 471861.3 1995772.3 0 0 0 0 0 1208805.3 70408.7 0 1330046 0 557788.3 3616046.9 391421.3 124997.5 1505008.1 1180822.2 1476129.4 1797338.2 0 0 863549 0 0 2788454.3 0 0 0 2737776.1 1429494.3 1464933.9 2931169.6 201825 0 2580129.8 483620.4 360367.9 390129.2 1889709.1 1749607.6 2624832.1 2580055.9 5313338.1 4062866.1 1471525.6 1284552.6 3428055.8 572382.9 0 0 0 440899.1 0 0 0 199456 182285.9 0 0 187977.6 157059.8 6601775.4 192225.4 0 0 400142.4 2661566.2 269181.8 0 0 0 213731.6 175159.6 0 0 0 759820.3 560305.4 182885.2 2342938.3 184510.1 197280.3 0 193031.5 179524 222166.5 0 175151.9 203035.7 372987.4 9274433.1 220108.7 0 192475 429183.6 0 0 299198.1 648327 449.1488_67.3 C09478 Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside M-H Unique NA 449.1488 67.3 3 449.1737_188.1 6933307.8 4047401.9 2696688.5 2573301.3 4501089.2 5717590.5 5170920.2 5227019.3 5808531.2 5232091.1 5478320.3 4509213.4 6392931.5 8225832.2 6954405.7 4958692.8 8693798.9 6765575.1 5218477.1 8810813.9 6939842.4 6062641 8322041.5 4984947.5 13437079.6 3313435.4 3085875.8 9522646.9 6313490.3 8083960.6 7254840.2 6389348.9 5513673.4 5024978.1 8963601.3 8039266.5 8264235.7 5083603.5 8100493.4 11967485.8 7331254.8 7366142.2 8568898.3 8167548.1 6049808.5 8327330.3 6670203.2 5040848.9 4208805.4 3904182.8 4470821 3469101.2 5899236.4 5515975 8344437.7 6122197.9 6706004.6 6163992 8655178.7 7858131.4 8233755.3 10267093.7 6349949.3 5363857.5 7318787 8334268.5 4308406.7 5781640.8 5910507.2 9585266.8 8907616.4 8264484.6 5106275.1 8237110.4 4292543.6 3998531.2 13492789.8 5964006.3 11582324.7 8250055 9497326.7 8525038.7 10286346.9 4940789.4 2890135.8 6147136 5737236.4 5961028.6 10066198.6 5158390 6969876.8 5169306.3 7496943.6 6692377.8 4189947.1 4709864.3 5705921.9 2804764.2 2492508.4 5169870.6 3439955.5 4767109.4 4501330.5 7868400.7 6765832.1 6806539.2 8021753.4 5299124.2 7206158 11725893 6161575.5 7724489.5 7546721 9473387.2 5148159.5 5573579.8 5446895.8 7979074.9 7032091 6552838 7995586.1 6024915.2 4361228.8 4246821.5 5829755 5047163.3 14749281.4 9655578 5747225.8 5257456.6 5449853.3 5283696.5 5251183.1 6888412.4 6516681.6 10477551.4 7739371.1 0 10929973.8 7004492.7 7975294.9 4862586.5 6048007.3 6125777.2 5328706 5491639.8 3523936.6 3176696.9 2476331.2 3348691.3 2801634.4 2861344.7 6011880.5 8074797.4 14097384.3 10414519.8 5819997.1 14444638.4 5375508.8 7070794.1 6310415 6370391.8 7450196.2 8363798.7 7115805.9 10273044.7 6223441.6 4863527.2 6063369.9 5621529.9 6910790.5 4959931.5 6764990.3 4772077.6 4842241.7 4466196.9 7272256.9 6991672.9 5732688.8 8758682.8 7255425.6 5865850 6798251.8 5710512.1 6833292.7 5828500.5 7623261.5 5177152.7 10922134.9 5503854.1 4519247.8 7689726.1 5234247.2 4760031.2 5837876.4 4674304.7 6122675.2 6038429.9 3998783.1 4714126.2 3591576.6 3560056.6 3950287.8 8081928.9 7761866.8 4139924 6136303.6 10635717.8 6272469.7 5511696.8 12237202.3 6859769 5931305 10983486.2 5687222.1 6317021.3 5073804.5 6954978.2 8187008.1 9713445.8 7962539.5 7190259.9 2829776.8 2628368.5 7834407.9 6926512.2 5725984.1 4523447.4 7753535.7 6366332.5 9203953.3 8778308.3 5829476.4 7556802.6 0 6837389.5 6685414.4 10891304.1 9696915.4 5048686.9 6203196.6 4146536 7371660.4 4112497.6 4018257.8 3632021.1 3699219.6 449.1737_188.1 C09106 Carapanaubine M+Na-2H Unique NA 449.1737 188.1 4 449.2437_139.5 252665.9 206571.6 166943.3 180072.1 161170.1 225621.3 160191.8 366344.4 0 0 0 62461.5 0 0 184028.7 104255.2 0 111910.7 265037.9 0 0 47573.8 105258.8 302519.1 0 0 0 120972.5 77872.4 0 0 636112 0 0 82850.9 0 265865.7 0 139275.3 0 0 191088.6 197361.1 17007.2 0 306032.7 0 0 0 273990.3 113737.5 0 0 0 106502.4 14254.6 41578.3 0 0 168742.3 63032.5 540600 20739.6 131281.9 144021.9 214568.6 187700 99673.3 0 0 498315.6 176753.2 0 0 135330.2 132835 362884 24328 99738.9 77571.9 0 153725.6 61501.4 58455.4 116192 169069.7 55909.1 0 1095770.9 0 206041.1 0 131502.4 0 0 67636.8 0 80650.9 86535.1 113161.6 0 93709.8 0 162518.4 32225 286786.7 166349 0 86419.8 46187.3 0 607736.6 0 96650 0 0 125775.6 0 0 247708.7 127578.5 228588.3 3897.3 233306.5 0 0 511019.7 0 0 70141.4 0 0 0 516184.3 0 989.6 223095.4 0 324051.9 0 0 0 56463 0 9734.7 0 180864.8 159166.6 151559.4 113972.2 303239.4 3644.1 302476.9 48433.1 0 187977.8 46276.8 75948.4 0 0 0 25299.1 0 0 190702.6 167994.7 0 0 88302.2 88984.4 0 0 0 122484.6 0 0 0 0 4630.4 0 186389.1 0 0 0 286746.4 335090.2 48302.8 0 17520 28240.4 158813.1 58011.1 822850.3 186682.9 0 0 402110.8 428537.7 0 100100 145854.7 0 0 0 123235.9 0 133253.8 126113.1 0 193443.6 60776.7 83684.5 1120067.2 0 60977.1 0 0 0 0 143469.7 0 218287.4 137938.8 78183.7 0 459802 167242 60540.2 75177 60445.4 113604.1 44634.4 0 71805.6 0 0 102804.7 330736.8 136866.2 60805.5 123127.1 0 0 0 106474.6 0 108255.4 449.2437_139.5 C17859 Atractyloside B M-H Unique NA 449.2437 139.5 3 449.2546_100.3 24791343.6 21936620.3 23074252.9 22869069.1 27408357.1 31285062.5 19945171.2 23444539.8 143155546.2 53401568.8 66511867.4 91960034.8 26297923.3 33005191.8 20733504.6 22467419.9 34914968.8 33134917.8 34043763.4 27562699.1 26182695.9 30279634.2 19202383.9 40118559.2 16569969.9 24740985.9 24824066.1 29690235.3 30623415.9 65592479.8 38695436.1 24567861.3 21807780.2 25674362.1 52139720.2 20435036.9 39273891.8 16923428.6 32423160.8 33234300.3 117776900.2 101949918.5 20070962.3 27110619.6 58283377.3 36243946.4 24822391.3 29209042.8 23044788.1 22568898.1 25887086.3 27162974.7 28978237.8 28377963.9 46255085.7 12743011.8 69612742.1 69231318.2 23609221.3 38856298.6 31109081.2 38211986.8 11354702.4 49474735.4 35385180.4 18489250.2 60909836.8 13108466.6 23496735.7 15547360.2 33904293.4 17231325 43244473.4 18586431.5 28862636.9 28924070.9 16492648.8 48927440.4 48428997.1 21973905.4 51926561 22117870.8 24859169.3 5224826.4 42475020.7 58525680 36096654.4 23669491.3 41591786.3 12604175 140415691.2 52085422.8 106024286.8 20004996.8 5755560.8 52041475.1 15621638.5 26499712.1 27231967.8 27947996.2 19799906.2 17881057.9 15694320 53684121.9 40474659.2 40648938.1 13553006.2 28940907.6 4095685.6 73830601.8 26136042.3 34623683.2 28791123.3 43293996.6 46062319.2 51404598.3 72688668.7 30436938.7 36718354.2 3599269 61431822.2 33733087.6 43616399.2 17206633 26096211.3 1593510.3 69346784.4 35040161.7 35185496.8 68947341.6 23321358.9 79341577.8 67128354.5 45453420.8 18481755.9 75492885.9 13106285.2 3898845.2 5978605.6 3908274 53487264.7 62688050 53996494 53154288.9 62330667.4 2690062 21710488.8 21647003.8 17254334.8 20052073.8 20979839.1 15257742.9 71249143.8 42432960.6 22856316.3 20678485.5 19653976.4 56045537.5 43790489 17823211.1 49958816.8 34234939.3 26596993.2 561490.6 78408474.3 66364520.4 7956508 98596471.4 4235247.5 20754199.8 0 27483987.9 50688803.1 20162425.8 16346062.1 37910463.7 29259607.8 21187479 38565924.7 49490311.2 3721618.3 35349639.9 106581216.8 31421491.5 43624340.8 26160919.6 55095559.9 32909478.7 36785829.1 20435891.6 33032364.7 22876268.1 109184714.4 47687476.8 41027122.5 48597721.5 28575832.3 27512225.3 21009669.1 18104759.2 16644751.6 15958727.3 58738825.9 28948615.4 36473930.6 70299377.3 66075762.4 21145147.1 26117341.9 44523398 46073225.5 45017968.4 66536357.4 13894272.9 0 31057607.7 28489681.3 94991976.7 8858835.7 34250407.1 45670884.7 65587061.3 15944936.2 14996694.7 24149425.6 42203943.4 38636318.5 0 23851140.2 67846425.5 90896692.4 66594145.8 15727999.3 21198664.1 0 29072361.3 63347069.3 49087120.8 68540907.5 21343766.9 6280920.2 21022468.3 46529677.7 18994097.2 17133594.9 22987083.9 26329215.3 449.2546_100.3 C09697 Laserpitin M-H Unique NA 449.2546 100.3 2 449.2758_187.4 509603.5 546271.2 427552.4 367898.5 657026.1 838716.9 540249.2 523084.6 892775.8 745587 539934.2 706087.3 487409.1 854227.4 953678 620461.6 607989.1 684372.3 987545.8 649813.9 669678.8 824338.4 919982.7 731225.3 829346.4 271782.7 327354.1 421104.3 1025514.7 746271.3 722956 572328.1 618072.8 550256.4 754770.1 708888.6 531120.3 670873.6 714521.4 593047.2 1252074.3 818893.6 566969 725309.2 928714 1192633.7 564987.2 749738.9 360165.8 372081.2 446696.5 378581.4 331882.5 444385.7 689793.2 424111.3 809769.2 766915 912425 698605.7 561848.7 779538.4 641723.5 771142.3 777587.2 782521.3 747770.8 804761.6 649018.2 720714 636680.8 301682.8 580160.2 516402.3 461242.5 324126.3 618130.1 726637.3 509359.6 748175.8 1044977 429733.8 907015.4 828038.5 704571 610459.4 726461.5 571391.8 857477.6 456728.1 787654.2 764712.4 258843.2 899195.3 560511 733084.8 920865.6 406849.9 407201.1 1278840.8 730612.5 268321.4 206165 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6457247.6 6782985.6 7148088.4 9837917.2 4434891.6 11928515.3 5643789.5 6356202.9 2552299.8 5340149.1 6834591.7 8772292 7686715 6230350.4 7084968.2 5834558.3 5649525.2 1459137.3 6396562.3 4116677.2 6683566.2 7868975.2 2793134.6 5523785.6 4867838.9 6478814.4 10596370.9 7055952.3 8723010.6 5226328.3 4666350.2 3395651 3577341.3 5120618 4136940 3502311.8 8840310.8 8335113.1 6290190.6 5664959.3 9690168.5 9072239.2 4102940 9208907.6 6181421.7 5087225.4 9811270.6 3860658 6432623.2 5698790.5 6938047.3 8033628.6 1895203.1 7039033.6 8242083 4513341.5 10504091.5 10162157.4 4795016.1 5163322.8 6571587.1 5865347.9 3961420.7 10378737.1 8093444.9 5677417.7 4792487.2 5069382.9 5192119.3 2860422.4 6847236.1 9060996.3 4709446.2 5567325.7 2435229.1 3033473.7 5451576.9 10192532 4918286.7 6515378.4 4479492.4 3417920.5 5614816.4 5770881.7 3827853.9 3965870.3 5436100.4 2734145.8 7339590.2 5722094.9 5340649.5 7627598.4 5079283.2 3530335.6 7095981.6 8450957.2 7694826.1 5460399.5 7159434.3 8204602.4 5196496.4 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181468.6 1282351.5 2773936.6 2719428.9 0 211592.8 0 0 2694566.7 1311750.8 1661029.4 11665177.1 885091.4 718097.7 1954178.8 406757.4 1359720.1 2921667 710352.6 836198.8 2816829.5 0 1933905.3 135122.7 174710.6 1771897.5 1894121.5 0 0 2688834.2 2667742.3 4724141.7 0 0 0 133001.2 0 1730429.7 1207593.1 0 2062328.8 2221939.1 1673827.8 1772892.5 0 212509 271228.6 1266061.7 2978854.1 1266838.7 0 2809401.7 2845054.8 1892105.8 1091247.4 4652373.5 2880913.4 309429.6 2433816.7 4026645.9 1047.1 0 910762.7 748601.3 4929454.2 963185 386247.2 1196657.4 316664.6 28217.6 0 212235.6 5416640.2 6249184.8 2259292.6 3225335.9 0 837006.1 1257517.5 1344535.4 795584.9 2501659.4 2284772.3 687134.1 1453186.2 1769185.8 1794641.8 745353.8 666120.4 650876.4 0 611013.2 938032.5 2473603.6 844891 1659881.2 556942.1 1456381.7 906276.1 0 1424967.1 698741.4 14468694.3 774147.9 0 0 1464356.2 1444437.5 907580.7 553049.4 672684 1325970.8 848488.3 843000.7 0 0 1191726.7 629301.6 949039.4 1250019.4 0 646823.7 11750830.4 1349039.8 1336443.9 0 113754.3 1597606.6 3774129.1 2477743.9 1028075.4 1216540.1 0 0 0 0 3959696.5 385811 1276269.7 0 1382893.6 1385840.9 3982493.7 937523.1 939868.8 6598060.4 0 132953.2 595772.1 1537972.2 1943005.4 2955128.9 0 0 4696161.8 3649863.5 23396.1 0 1387839.3 584638.4 0 3335415.1 0 3386371.5 0 2409340.3 0 1005948 0 3072558.4 3669422.5 2186542.4 0 3175062.3 5134719.3 0 0 1356561 1898171 0 0 922049.2 0 1792089.5 447670.2 668745.3 0 245024.9 138243.2 0 0 3274113.5 634921.5 995741.6 0 946223.3 687753 0 1221487.2 2159400.3 713480.9 0 4562919.5 2028891 2991819.2 0 8893854.7 0 11056329.4 1164614.2 0 0 473871.6 0 4179311.3 0 306767.8 1182974.2 564310.7 55102.1 958327.4 728090.4 0 4544764.9 449.2908_237 C09940 Chaksine M-H Multiple NA 449.2908 237 3 449.2908_95.6 304155.8 0 275865.3 406187.7 61768.3 194674 248450.9 204270 272543.7 58440.2 424674.1 338567.4 139312.8 157900.8 308508.5 13805.2 89227.1 181667.6 348482.2 203686.4 67646.8 373658.3 178167.9 414823.3 339358.7 179711.4 155557.3 212527.4 253845.1 171695.7 39073.4 142857.9 258980 178946.9 319241.5 387463.7 293033 32504.2 69228.5 122434 97290.4 165902.4 205833.1 65815.3 0 444618.3 22256.6 101419.6 275860.7 187201.6 154554.3 175745.7 184891 230220.2 193126.3 0 79671.3 55857.2 260441.1 553362 174794.3 650657.9 147339.3 257148 100412.1 196693.6 286105.9 225413.2 170157.6 59688.2 322520.4 86233.2 173818.2 0 235209.6 233384.2 89786.7 168438.4 321128.5 202980.7 79450.9 224106 146072 209603.8 246863 458615.6 159814.4 130570.9 527237.8 211135.2 114990.5 93165.1 99614.1 134871.5 161451.5 333125.1 166567.5 247623.6 231043.5 118820.9 0 335427.6 280959.2 411257.2 226188.8 205882 469015 132158.5 134940.8 161124.2 129918 249143.4 75076 0 83060.4 47578.7 186629.6 130340.5 121037.1 91850.8 498697.2 116802.3 0 288862.1 164807.9 94921.3 456663.1 0 0 160502.3 113248.3 153631.9 141266.5 134449.9 147847.5 221834.9 342206.9 0 0 177787.3 180436.3 48932.6 571438.1 0 212563.6 217757.4 224005.5 178855.3 0 42556.2 271819.2 138766.5 298682.5 144274.1 445525 124428.3 13264.3 127806.1 152482.5 51029.7 190986.6 175949.6 83740.9 210518.9 203200.2 414887 241496.1 91649.3 309496.6 83833.7 282929.9 79390.5 204652.2 316644.2 131662.4 294882.1 95179.7 267249.4 373925.8 252571.1 177746.1 366379.6 40371.9 0 280398 0 462003.6 132155 503592 100842 184290.3 209047.8 263039.3 124825.6 231763.6 0 39100.7 229948 271442.4 0 175766.7 221706.5 0 524034 219524.1 93011.5 299660.7 453134.2 180271.5 71965 259612.1 287264.4 402088.7 291817.3 353997 164966.1 175612.8 0 30187.6 230476 107205.8 202000.5 141579.8 131397.8 0 306902.9 270823.6 32297.1 0 109708.6 3707.1 171587.8 141142.3 0 0 0 177167.1 386236.1 107759.8 243789.3 396988.1 214683.1 241270 134284.2 113549.1 0 237980.3 449.2908_95.6 C09940 Chaksine M-H Multiple NA 449.2908 95.6 3 449.3104_58.3 20619280.3 76171336.2 48402248.8 49620001.4 6272301.7 2243426.5 48275784.8 21493195.1 12717845.8 9001551.5 20809780.3 10327678.6 0 0 0 9809458.7 4809114.6 0 13129426.3 1952313 5408369.7 119958175.5 64064935.1 23084261.4 0 52491597 54654971.2 36652436.9 11653685.1 777896.3 11331824.7 12356150.1 2043267.3 18920250.2 0 0 0 9921902.3 158717602.2 0 24669718.3 0 0 14093250.9 9407296.9 25771546.2 11679177.1 0 49590157.8 47155556 92632448.4 90402618 53259912.8 48132225.3 19368870.9 0 0 1772750.6 12100220 0 8696616.1 51745956.4 0 13594256.4 27325033.3 36024540.2 1259738.6 20700066.5 0 4063832.1 29824170.2 5587287.1 26776977 0 52713223.9 53316258.6 67977452.7 48037719.5 0 0 0 55034444.9 0 3710032.4 13811946.9 28625788.7 0 41088321.5 12825279.2 2471032.2 141839484.7 0 18869066.1 5078506.3 0 39990255.3 0 48394997.4 44951091.4 87077037 79816324.3 42622240.8 43105016.2 33063049.4 37353180.8 61850103.3 0 0 0 0 0 92535456.3 0 13551531.9 0 8415325 0 73362334.9 32799938 0 63644729.8 19397913.3 0 46228749.7 0 0 14490305.1 11962937 31487793.5 9984426.1 26614179.8 31508716.7 0 97575102.3 0 47873166.8 32358308.7 0 79743455.3 8302111 21630708.6 0 24626438.2 0 4928785.4 0 58785894.3 58447279.8 97099466.7 31321581.1 23807482.8 16861863.4 258295479.5 8276093 32612189.1 19186647.6 13272213.6 24769112.1 19164045.8 6775247.9 9890757 10787834.5 11025968.4 11325278.9 13615425.4 6723146.6 9391738.4 7547253.9 24453981.3 37967787.6 15847619.2 25013637.8 10955615.8 23927625 18662567.9 9128096.8 11461624.9 10704801.8 5864345.4 8567542 10352005.2 6775138.1 10712289.2 8450910 26847130 12703828.4 12746492.1 12643984.6 10132450.3 15878102.7 17395752.7 15495979.3 161785727.2 10669110.6 8319367.3 13377297.5 28523299.8 20165384.9 32836153.1 109442053 67264828.4 63339713.9 13242156 29909797.3 22254164.5 53001727.4 38057812.6 6364994 32095267.9 44317621.5 18062454 23542940.1 26871853.5 13506943 0 15050246.9 19470578.7 14796771.4 0 0 7845510.4 0 59439425.8 66522146.9 7197420.6 11773868.4 31300984.1 3657244.3 4946160.6 0 0 0 17282198.7 0 0 0 35041639.8 14869599.7 14010349.6 0 27905140.1 0 25153181.2 59238703.9 54112197.1 98470705.3 33673534.6 449.3104_58.3 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M_[-0];M_[-0] Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 449.3104 58.3 2;2 449.3116_235.7 2305741.5 2094445.9 1653508.6 1597981.1 3122534.6 2502225.4 1766882.5 2188895.9 2822836.5 4052141.4 2045051.1 2025529.8 468208.1 1282664.1 1844864.8 3371237.8 2710127 2216268.7 1692108 897371.7 1760357.6 2212310.4 1787224.9 1015141.7 2741159.3 1052116.5 1770010 1802546.3 1979558 2152865.7 2759038.9 947891.3 3132991.3 1629199.1 2469403.4 3287078.9 2176887.4 3008336.3 1599761.9 1385635.4 1421634.5 2100763.2 1697652.5 1371008.6 1504784.5 2591600.2 873745 860880.1 1184449 1351216.2 1080575.5 1278401.2 1844294.5 1343023.3 2846387.4 2282673.8 2400067.9 1028797.1 2129162.1 1369567.2 1840268.9 2856146.7 1710184.1 2874921.9 1833095.5 2250318.2 1366347.4 1991847.3 2705633.9 1670725.2 2313913.6 2129615.2 1214940.1 1932509.2 1300872.5 770403.8 1274651.6 2250335.5 1225009.3 3517067.7 1920794.5 2079692.3 1488132.7 1878231.4 1545206.2 1065370.2 1780098.3 1194715.4 2368304.6 3117528.9 2055715.6 1908431.7 2394783.6 2807664.3 1169255.1 1712137 5401386.6 1775866.6 1673959.5 1445670.3 1568552.2 1815314.6 1692609.1 1859888.4 3875561.3 3098294.7 2267441.3 844973.1 1772237.5 3969912.1 2339788.9 797892.9 569591.1 2261837.5 2673389.3 1545413 3025435.8 1148696.6 2097208 1980868.9 1592889.2 2771341.7 226207.6 2570963 2861566.7 1559283.1 1671990.8 2314366.7 1699998.4 1756683.2 1660430.6 1751556.8 1470415.9 1813441.6 1609552.3 3710702.2 1963776.5 2251920.1 2897895.2 1887222.4 2380302.2 584647.7 1737922.1 1580854.6 2285690.1 2503130.8 1703965.3 1547014 1412827.9 1613273.4 1628845.7 1781724.4 2561737 1744717.8 5801935.3 2791675.9 3393371.2 1736550.8 2270176.8 1690096.7 2434195.2 1924891.9 2417664 2351347.8 1308444.9 2425970.6 2763334.1 1440258 1373117.6 1813251.3 1838218.8 1285710.5 1742434 1658602.4 1718175.3 2217714.2 3022611.2 2104269 1289107.4 1566843.3 2142874 3674331 1329954.4 1376502 1768962.5 1727311.2 1163693.8 1420903.1 1543574.1 1687110.3 1694133.1 1650130.9 1943572.9 1143195.5 1458007.5 1209394 1437526 1344083.1 1679766.4 1830042.8 1767431.1 1389011.1 2659497.4 1444518.1 3103362.7 1890593.8 1465415.4 1519391.2 1238770.5 2000690.3 3097886 1273163.5 1190557.4 1781332.3 2356423.1 2254948.3 4780222.6 1729703.2 2447195.4 1419154.8 2395695.2 1816230.8 2051355.4 1490269.5 1149703.9 1140832.9 2457531.8 1973605 1555143.7 1156909.1 1234753.1 2119747.6 1302142.8 1696961.5 2551735.1 1423206 4077696.7 1458630 1807543.2 1126962.6 1724721.9 1261164.1 1336130.6 2534063.8 2094822.4 3067713.4 1411234.3 449.3116_235.7 C14186;C18768;C19106 Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton 2M-H;2M-H;2M-H Multiple NA;NA;NA 449.3116 235.7 4;4;4 449.4292_101.4 51409.7 33959.8 17364.6 20432 87016.9 89782.3 27350.5 46290.4 872009.3 204318.2 302700.3 495142.4 62639.3 79567.8 54545 16517.6 128613.9 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3816776.5 6194355 2046309.3 4213093 14988173.1 2971330.2 3186263 7223744.7 2396152.1 4022740.5 3826252.6 5813224.2 6476141.8 5871793.4 7410524.8 7291930.9 3482645 2205466.7 3101670.8 4237479.2 4550888 4644860.8 4329789.2 4108375.2 5560635.7 2882167.1 6163372.8 6309908.6 16899573.7 3783722.6 2615721 6646222.6 3706970.6 3967180.7 4452831.2 6261229.8 5506665.1 2169159 2860876.1 5239310.5 3404403.8 3714237.2 2558359 6694292.9 5475708.5 3618034.7 3494914 4932999.7 4490198.4 3997672.4 3995472.3 3940537.3 14789816 5182410.1 5765487.1 2602333.7 2795449 6965008.5 7508326 14403991.6 4193435.5 8490705.2 4712388.4 4059074.7 3526890.8 2623453.8 2855613.7 6846896.1 4809083 1991621.4 1924655.7 4026526.7 4134288.8 4661589.8 2172799.6 9237268.2 2488753.7 4329541.3 2903089.3 3143410.3 7090833.5 4111930.8 4003786 4084226.2 3334933.9 2749276.6 2708512.4 8750242.2 4217079.8 6564181.1 2171182 7332113.3 10092983.3 5499416 3973624.3 3699668.8 4914272.9 5015675.2 3248680.3 3351694.2 1968690.9 6042126.7 7141740.8 4848189.9 3554844.2 8401337.3 6647823 4232104.9 12913982.3 4269117.3 5233892.7 5221618.9 2840291.5 2596144.3 4461470.8 3901756.3 1687776.3 6739243.1 4337257.1 8489169.5 3631405.5 2166396.8 6680673.4 7995095.1 6892132.5 4501480 6055698.3 2610348.9 2967932.5 4478251.3 14284662.9 2172778.5 3147626.7 4846182.4 0 1762590.5 9265707.8 2810176.6 3623732.6 6925194.3 4224392.2 3134791.6 6579178.3 3796244.9 3591928 3836314.5 5583687.8 4190158 3686873 4619417.4 1971971.4 6673567.3 3366831.3 6721223.9 8408628.4 6462672.4 7806074.1 4247361.5 3482473.9 12610839.7 2621554.4 4696549.6 3535123.5 2972059.6 4889419.4 6775435.4 7638360.5 2706451.9 331503.2 3966041.6 4140983.3 3800057.6 3847396.2 11471572.2 8598877.7 1948220.2 3016430.8 5505193.4 1663080.9 5184810.9 3430970.1 5289983.4 3790109.3 11424889.1 366541.7 2304122.5 2695347.6 3714305.8 3540713.8 7388223.4 6314558.4 8543050.3 3343844.5 5556126.5 5377491.7 5494252.6 4948786.8 4152033 4243221.6 4214574.2 6277688.2 3785888.5 4571397.7 3743295.8 3602245.6 3860824.3 4243267 2453962.7 3050617.5 3474862.9 13659569 6276237.5 3117805.2 3537848.8 3583737.4 3060893.4 3447569.1 4558451.1 3811278.3 4107723.6 4084306.5 5326990.5 9756061.3 3838544.9 6750492 3999394.8 2234586 3652614.8 2258590.3 3704467.1 3847568.7 0 3073796.4 3875755.7 11154996.2 4961236.1 3066821 6937297.3 15613188.3 4573724.2 4263337.8 4118806.7 5376851.2 9869666.6 450.2613_192.4 C20586 Terpendole G M-H Unique NA 450.2613 192.4 3 450.279_187.9 0 0 104821.2 0 198096.6 0 78259.4 273.4 287950.7 115237.3 496442.2 134692 0 276243.5 298358 156121 24288.8 193110.7 206158.2 181138.9 92537.7 134651.1 309498.6 154435.7 223650 0 0 102696.6 335462.5 392625.3 188045.7 107579.5 104205.4 91157.6 487133.5 384628.6 42213.4 111523.1 105771.8 12935 0 0 370124.1 117682.7 56768.6 175670.4 35518.3 61585.2 0 0 1309183.4 731639.5 737.8 78531 92734 124197.7 223058 130992.4 271831.9 140640.6 92639.3 179104.4 26103.2 120079.1 107518.2 104601.8 169443.7 139942.6 121428.9 170109.1 66744 0 81247.2 71398.1 12501.5 33254.2 47502.8 125078.7 83931.3 142106.1 229414.6 113985.1 143888.3 121953.1 110597.2 65929.5 152164.2 227420.3 230879.6 21538.6 0 61710 23100.3 149629.1 100311.9 102428.9 194429.8 33055.2 1872827.7 195799.6 39591.4 0 0 264892.6 539545.5 59887.8 386510.4 86639.6 84844.3 270211.3 65420.6 76891.3 501386.1 130478.7 99461.1 95761.4 86952.6 0 178849.6 43961.7 0 682687.7 52366.3 52834.5 244226.4 154199.4 374707.8 87609.9 107282.6 201024.8 133101.5 614391.8 30690.8 96664.8 330949.2 364194.2 156478.5 0 77098.8 113963.3 86013.8 24653.8 138697.4 0 276590.3 63578.8 48781.6 289351.6 33599.2 104951.3 67401 85783.5 121708 197344.8 181551.7 116641.9 117538.7 139924.4 98450 133072.6 125173.7 124283.3 107778 102377.3 161496.3 202813.5 87001.1 73133.6 84679.4 125025.6 98680.8 83191.8 121402.4 54721.1 62857.7 194198 105547 73880.8 229225.5 134496.9 115708 80607.5 100868.5 106639.8 71343.9 79597.8 123087.1 139143.2 52337.8 83251.7 0 109475.8 97888.2 2126026 116921.7 86224.4 851924.4 121671.5 167633 66997.2 162053.1 53910 133180.1 97916.8 110713.8 88448.1 115515.9 169735.5 122168.2 126910.1 105518.6 181485.4 64656.2 81498.8 127954.3 57895.9 372211.5 100387 134142.6 102648.5 151729 137748.9 89110.8 113865.5 65370.6 57200.8 199855.4 167936 171114.4 83929.9 116650.7 100122.1 106766.7 2141340.1 0 118941.5 371802 96760.5 74533.3 70699.2 142614.6 137301 124293 156824.9 59480 76524.4 154415 450.279_187.9 - - - - - 450.279 187.9 4 450.2979_226 3167785.7 2905148.5 2772676.7 2954719.4 264574.4 821628.3 418294.7 1042056.4 1388553.5 708649.8 2101635.3 546468.8 310601.8 887342 331794.7 344110.5 354272 255748.6 2273258.3 2403010.4 469464.5 679234.3 135066.6 777749 377167.3 3024200.3 2656871.9 1391106.9 757956.1 2623147.7 331196.7 322655.5 2099480.8 696487.6 3316319.8 1969256.7 536352.7 671982.9 1206403.3 449179.7 247099.5 0 165214 1038963.1 565206.4 1417090.1 548376.9 652691.3 2248913.6 2160622.4 3229230.8 3344881.8 3582565.9 2908807.7 3065621.7 307719.5 525411.8 786850.3 223721.7 435589.7 710962.4 1511627.6 507555 1415378.4 759093.2 585433.8 1130215.1 333467.7 217437.6 206289.6 1663472.8 708997.8 679998.9 19027.6 3105529.7 3015949.8 904243.4 1047228.2 2252806.4 539858.4 650350.8 1174449.5 939207.2 960271.8 495027.2 598541.2 595553.8 1975380.3 531746.6 507857.8 944636 630844.9 792400.8 1083488.3 712622.2 1970582.9 0 2947570.5 2029283.5 3357330.4 2481324.1 2419851.5 2085696.3 568448.6 967389.9 793189.1 513919.6 1727972.6 0 1362128.6 516360.7 624362.8 510897.7 809034.8 887185.4 563117.9 3071195.9 1542004.9 1792360.9 726738.7 922743.8 1360537.4 714221.7 2210608.2 651091.5 4792611.5 952798.8 690107.3 829755.2 441647.9 726528.1 771815.6 584430.7 435506.2 501363.7 765551 651916 0 614310.2 0 572212.5 779175.8 852288 736680.2 766113 5021961.1 2179556.4 2078079.9 2334794.9 3357370.4 2514588.6 2352042.4 517858.5 1292700.2 715885.4 418928.8 0 531748.1 711471.2 480779.9 1212305.7 746120.8 908671.2 0 1342987.3 1091722.4 1888038.5 1925631.7 4388585.6 0 162702.8 871124.3 940859.9 2330181.9 2360296.6 2019947.6 723914 663918.6 0 706590.9 740515 723631.7 0 828245.9 571514.1 659675.2 546108.3 0 463338.1 535516.6 451975 666691.8 559229.4 293792 694676.9 464248.8 2887061.6 3061025.1 2883935 2616958.1 2300553.7 1978418.4 229727.6 0 380560.7 350035.1 0 242763.6 380539.5 458830.3 0 0 356194.4 0 0 0 1888285.3 1058875.2 0 457691.8 472971.7 0 1830725.5 2087627.6 0 1997873.5 2051792 182459.6 0 3492565.9 0 2320947.7 0 0 0 0 821611.4 823380.1 1005930.4 0 40619 2359804.1 496763.8 1866556 1664604.9 2274049.8 1292573.3 450.2979_226 - - - - - 450.2979 226 4 450.3135_59.2 4338152.5 10716998.1 6939052.3 7099586.4 928608.1 0 14245023.6 3736532.4 4743026.2 534287.3 3435746.7 1501462.7 0 0 0 1317626.9 284693 0 879368 0 538783.6 17599332.2 10629270.3 3555252 0 7745310.2 7712171 5537411.2 3853089.3 0 1587548.7 1549615.9 40042.7 2744641.5 0 0 0 1848834.2 23805408 0 4170142.8 0 0 1833716.3 987996.1 3640724.9 1611857.1 0 7134644.8 6986316.2 13871587 12123941.4 7285025.1 7004814.7 4643621 0 0 0 1844571.4 0 839605.4 9156586 479254.1 10026928 3601275.1 6034560.2 1352105.1 3071569.2 0 84603.1 4871959.1 770622.4 4170836.3 0 7449023.6 7348460.2 10297382.9 7126886 0 0 0 8164679.3 0 0 1784290.1 6942704.9 0 5787236.9 591965.9 55851.4 21560396.5 0 4674980 615872.9 0 5617449.2 0 6870161.9 6442722 14390907.4 12558962.1 6610515.2 6413672.2 4215730.5 5585664.4 9148270.7 0 0 0 0 0 15030336.9 0 3101446 0 1443418.9 0 11738486.7 4697847.6 0 11102178.1 3125942.8 0 5779046.6 0 0 4705157.3 1070170.3 4642554.3 1425512.1 2742768.3 4797783.5 0 15428031.3 0 7136040.4 5407149.5 0 12982339.2 1290535.7 3089480.9 0 5273585.6 0 670506.9 0 8504840.6 9154865 13993454.5 4736603.4 3744523.3 2567639.2 39786947 1149491.9 4170476.7 3254292.3 1880785.3 3933052.5 2866226.3 931546.7 1260707.4 1489504.6 1859219.4 1471417.3 1930802.8 946423.7 1214121.2 934697 4471160.2 5537169.8 2349477.8 3806042.5 1345220.2 3455005.9 2732499.2 1290589.5 2166546.6 1462555.5 824886.7 1035705.3 1361546.3 831599.4 1437194.5 1096568.9 7613523 1753550.2 1789469.9 1813737.7 1368416.9 3486261.4 2686080.6 2196955.3 25688782.8 2929358 1114347.8 2170382.5 4293856 3142289.8 4919136.2 17216863.6 9090809.5 9388946.7 3818921.9 4176907.2 6443239.7 9809524.1 5661830.8 881542.5 4185978.9 6555344 2174565.3 2931254.2 3196025 1527797.1 312698.9 2214227.3 2432104.1 1770631.3 0 0 846154.3 0 8845076.7 8783241.5 672156.9 1504231.7 4704905.2 1878497.3 58955.6 0 0 0 2233233 0 69871.9 0 4149927.2 2031642 2056044.7 0 4500813.4 0 3665097.6 9108729.1 8667472.1 19189157.1 7314155.3 450.3135_59.2 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M_[+1];M_[+1] Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 450.3135 59.2 2;2 450.6653_21.5 0 0 823267.7 0 0 1791628.6 0 1631723.2 1473958.8 1265017.2 0 1877571.7 1677683.5 0 1359116.5 1528831.9 982586.2 0 1259812.3 1469866.3 1484927.5 552788.7 0 0 985317.1 0 0 0 0 1658619.9 775048.9 1216213.7 1800725.6 1340977 0 1448643.9 1489751.6 0 773574 1252587.3 1629520.7 1362426.5 975230.3 676879.5 0 949366.6 534130.8 669398.2 0 944685.8 0 0 0 0 0 1030795.8 0 1579301.3 845257.7 0 2446385.3 1257862.4 1785494.4 0 2015846 0 0 0 0 0 0 1195773.4 1147134.6 1472515.3 0 0 0 0 0 0 0 0 0 0 1108871.7 1062703.6 1301534.1 0 0 867788.7 885332 765059.2 842880.8 0 1158778.9 1169480.6 1065565.6 0 0 0 0 0 0 1286968 1577690.9 0 1323222.3 1343690 0 0 651593.9 0 1175156.6 0 1049524.5 1219705.5 0 0 0 1106942 0 1691657.5 1048226.3 0 2769641.2 1378647.2 1171789.1 703310.4 0 1259941.8 881578.8 1338975.3 1382623.3 0 1035173.1 0 0 0 963417.3 894237.7 0 1181135.2 0 0 0 1114359.7 0 0 0 0 0 688867.3 992110.1 0 0 1377569.7 0 1037853.3 1002357.1 1097955 1377933.1 1648537.8 1084818.2 984280.7 1872610.6 0 758463.1 940293.2 1178613.4 921334.5 849788.1 1110190.3 0 0 1192919.1 1379571.4 0 0 0 872195.2 0 1463936.5 1397756.8 0 0 1268091.6 0 2207421.6 0 1362266.4 733120.3 0 0 1506835.2 2104542.6 0 0 0 0 0 0 0 0 0 0 0 0 1037580.4 0 0 1258281.7 0 1227393.3 0 1021885.9 0 720661.8 0 0 0 0 1464726.7 0 0 0 0 1110965.6 0 981921.4 1442579.6 1599409.5 585555 1068615.1 0 0 1693508.4 0 1523216.6 0 0 0 2302069.6 754417.1 0 0 0 1448325.6 450.6653_21.5 - - - - - 450.6653 21.5 4 450.7076_21.9 6864064 2797136.5 3163180.2 4469754.1 5798174 9086900.7 8579821.2 6318730.6 7745236.6 5943993.9 9316799.3 7696843.5 8323987.4 7202164.3 7185774.7 8090699.8 8327062.3 8490667.5 9085582.4 7733609.7 8854453.7 7366893.8 7206666.4 10645169.7 9034422.8 4128140.9 3886419.9 6426763.7 13207660.8 10250111 7890255.3 6676083.9 9518637 6553530.7 12694912.3 7173346.5 7301226.6 10191111.7 7737593.7 6661749.2 9131139.8 7260516.6 7330211.1 5976129.3 6066730.7 7423382.2 7536645.9 7486817.3 3621294.1 3628047.5 2058032.5 1907212.8 4244858.1 3601338.8 8062955.1 8806760.2 7758750 7955846.2 8076041.9 6809854.6 8837708.5 9428231.9 7717731.9 7450025 7715950.1 14121716.8 7847735.7 7609653.4 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9468701 5741791.7 9309243.8 9147244.6 6006972.7 5446488.4 8468733.3 9473648.2 8682863.7 7946433.1 7398826.9 9597404.5 6555216.4 6686037.8 10175380.4 5661341.5 6059864.3 7793153.7 6894335.7 6812592.1 7580671.9 6439286.2 7131941.6 6591619.8 6158933.2 6810604.7 7133074 5509789.8 5954093.7 4925102.6 1944627.7 3457719.5 3488678.2 10224977.2 9736766.2 7898948.2 8774888.2 9361594.9 9579111 8262785.6 10567813.8 9454196.9 8654080.3 7790391.2 7957256.8 8475501.2 9570587.4 7895706.5 8335260.7 9258758 8308605.8 8439958.8 9099969.3 4478628.5 4034901.5 7990811 8118918.7 8461622.4 7365993.8 7036704.1 7977011.9 7891616 5307238.2 6810109.3 7739722.6 8290179.7 8114227.7 6721531.3 6406930 8662056.9 8179436.3 8560594.7 6536150.2 5924098.6 3092272.6 1738166.3 1327919.9 7054908.6 450.7076_21.9 - - - - - 450.7076 21.9 4 450.8135_89.7 0 0 0 0 0 128196.2 60494.1 59287.4 0 301601 161465.6 45280.1 0 150843.6 0 148400.2 95734.9 75549.6 0 87348.5 221267.8 0 136625.6 42181.8 0 0 0 0 55075.9 0 152009.9 0 0 76454.6 152195 0 183357.9 126501.8 0 154614.3 0 0 0 0 0 0 98538.5 0 0 0 0 0 0 0 0 0 0 0 149100.3 0 0 0 25172.6 70720.7 164139.1 127561.6 0 0 170962.9 0 0 0 0 77384.1 0 0 0 0 0 0 0 0 0 0 0 0 239337.8 0 0 0 0 32485.3 0 173923.8 176510 0 0 0 0 0 0 0 0 83906.7 0 0 273236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124784.1 217869.2 0 0 0 0 0 0 92925.2 69472.5 35076.4 0 128230.8 217683.3 144001.9 0 0 181809.5 127313.1 84106.3 133786.8 0 134627.5 61169.8 0 0 0 0 0 0 0 0 156263.4 0 131985.2 0 95585.8 0 0 0 148001.1 0 0 0 0 0 0 35064.9 0 209432.8 106027.6 0 0 0 0 0 0 0 0 0 97575.7 0 0 86943.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450.8135_89.7 - - - - - 450.8135 89.7 4 450.8362_25.3 4017530.7 10970460.1 8417655.1 11968370.3 7273769.4 9134770 7500418.9 6952793.1 7189370.8 8233875.7 4518690.1 7198250.8 7627500.3 6655878.8 5425035.5 5853917.8 7323558.2 7778008.3 4496900.8 8086456.5 10304361.2 7787888.8 7587412.4 2913277.8 10769006.1 8744730.2 9046498.6 15359174.9 7648937 8857722.8 10465210.5 6357812.3 6777085 9175152.1 6111301.6 8507052.7 8933961.2 8567065.3 6846061.5 6289460.3 7816325.3 9645188.5 10699264.3 11004102.8 2332438.1 3316852.8 6558953.6 8615610.2 12624370.2 13222959.7 6735353 10241972 5726775.3 9771029.2 7581143 5267726.8 9801461.8 9314633.1 6462908.5 7948901.5 8073892.7 7123092.3 6373491.1 7527441.5 7861083 6328534.7 6376495.3 8994775 4160570.5 6942283.6 6413072.6 11012609.4 5966415.1 4936917.3 5488643.5 6260283 5565657.7 6006245.8 6001190.7 5864139.4 7999186.9 7959751.3 4806891.7 7435519.3 7579526.9 12577896.5 6704936.3 5857205.5 7609583.1 10635628.9 6454813.2 8663980.7 13225350 7283181 9732844.9 7673161.3 10354379.7 18501701.7 10595020.7 13829234 12299317.5 13831062.1 14640504.7 6791388.7 7180486.2 8921296.9 7545432.8 7443802.2 11324614.7 4868372.5 6442170.9 8103308.1 5093346.4 7501607.6 7175492.2 9257174.9 5203494.1 9012652.6 6707934.1 8915085.9 8134743.1 7383782 7099967 16575720.2 7677680.2 7051805.7 6186099.9 8006842.3 6169330.4 6154536.6 7054814.6 8818967.1 6849042.5 6152347.4 6802814.4 7627752.4 7074471.4 800541.2 8099261.8 8643726.7 7534892.3 6187302.1 7181406.1 6163205.7 8839350.2 6456334.9 11596365.1 14188638.9 10227294.3 13367393.3 14607688.6 17498774.2 10407324.2 8495720.8 8896508.5 7107601.4 8045244 7207493.8 10443108.7 7466926.4 7336023.1 8421388.2 7886822.9 7291068.3 8140550.7 6173100.8 8503386.5 7623311.8 7156156 6793774.8 7256295.5 6839421 7956233.3 14529077.8 15079775.9 6088207.8 6972425.1 7868364.4 7509576.6 8283877.9 8235202.9 5516835.8 6082081.8 6123614.4 4128539.7 4622437.1 3439828.9 7305752.1 5452839.8 7001267.8 7316760.8 6759898.6 5786330 7427019.8 5136437 9128090.3 6324093.3 9333227.7 10888554.8 7360390.6 9663228.9 9526671.1 7032175.9 7293637.9 6132420.7 6017417.5 5614239.5 6570845.1 7820758 7844942.9 7433729.5 8500348.5 10798539.6 7708896.9 6978867.1 5427670.7 7730615 6401093.6 7709002.1 7474038.1 7721654 8630143.9 12805221.4 12302839 7784542.1 8159974 6881395.4 7006748.3 7628472.3 5902714.1 6700438.9 12990346.2 5731673.6 7754760.9 824761.3 6241421.4 6352763.5 9672083.5 9807218.7 7969724.9 5980522.4 8673456.6 6302108.4 16008940.2 16088053.9 14325870.6 5659654.3 450.8362_25.3 - - - - - 450.8362 25.3 4 450.9263_201.9 2139030.8 0 0 0 88239.3 436365.2 3486937.8 0 0 0 0 885387.1 0 1019561.1 709699.8 0 0 271992.6 0 0 0 0 3157054.6 0 232724.6 0 0 0 0 0 482835.5 0 646589.7 0 2138553.8 333512.3 0 0 0 0 0 884279.3 0 0 0 0 0 0 0 0 0 0 192798.3 0 0 3538357.5 1008115.7 0 51964.3 0 0 0 3275751.3 0 0 0 0 0 44050.2 0 0 0 2163372 0 262300.9 306653 0 2200403.2 395059 0 0 0 697379.3 0 0 627381.4 0 753995.7 0 0 767794 0 630597.1 0 0 492962.7 0 169126.7 197468.3 0 0 249286.6 0 46134.8 0 0 0 0 0 0 0 0 0 630593.3 0 1497283.1 158296.9 1889769.6 0 0 0 2216567.9 2152747 324305.6 0 0 1170825.2 1832333.9 594212 0 0 0 661683.6 0 0 0 0 0 22974.8 0 0 1779091.1 0 479141.1 0 0 287682.4 0 0 0 0 296417.1 0 0 0 0 0 0 0 498688.7 0 0 0 434249 314771.7 1522661.2 0 429251.5 521137.8 0 374835.3 3036658.2 0 0 0 0 0 410627.4 0 140645.6 466309.2 912028.4 0 0 3284424.2 0 0 297218.2 0 416043.1 0 0 0 3639598.2 0 0 405778.9 403992.8 0 497963.4 419682.8 397233.2 0 0 336391.2 0 3687939.8 0 0 0 450035.1 469382.9 0 0 0 679956.6 0 0 0 310289.2 0 3685837.1 432944.5 0 0 0 0 0 0 0 0 0 509924.5 0 0 721666.4 0 0 0 0 562166.9 0 0 0 0 0 0 450.9263_201.9 - - - - - 450.9263 201.9 4 450.9646_33.1 0 3575299 4162754.2 5811823.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3716538.1 10632069.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5519179.6 6652258.2 3777169.1 1953169.2 10507402.4 9736180.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5938860.4 8924737.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5442329.8 5698515 4569806.8 2942012 6050338.9 5738950.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5500670.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8444916.6 8973883.5 10618121.8 4260577 8385068.1 2797597.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6740578.3 3804991.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9684001.8 9667677.1 4176978.7 9170458.7 7264645.9 6478882.1 0 0 0 0 0 0 0 290388.4 0 0 0 0 0 0 0 0 0 0 0 0 8354681 8289988.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5593669.1 6305715.6 4941598.6 0 450.9646_33.1 C17111;C17112 Caespitol;Isocaespitol M+Na-2H;M+Na-2H Multiple NA;NA 450.9646 33.1 2;2 451.0963_81.6 0 1015646.1 1404344.4 1033993.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1540679.5 1577633.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265037.7 1848806 1090359.9 1006593.2 871418.7 1572729.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101543.2 971579.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1596271.1 2179330.2 1067947.7 755123.2 1279051.2 1827766.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1944624.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764138.6 1628196.9 1281570 973717 1030397.7 1565316.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658288.9 2268009.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329338.3 2172151.1 1062443.6 940807.3 1603747.8 1617215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1666321.5 1249451.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1812304.1 2565152.1 1027563.6 0 451.0963_81.6 - - - - - 451.0963 81.6 4 451.1165_292.8 2421465.1 1632185.2 809002.6 970159.1 1832272.3 1544066.3 640214.2 1829667.2 829135.3 1125304.3 1120026.3 1713846.4 1902375.3 1529158.3 1607948.4 1324761.4 1429904.8 430733.3 1006759.6 1020993.8 1295886.9 1300398.8 459245.3 728756.3 1278081.1 1048879.2 585419.6 490795.5 1726356 817731.9 468104.7 560424.8 813285.7 1086177.3 320888.2 784750 2182705.7 654316.7 761669.9 2455257.9 744602.5 940800 1425148.3 1341325.7 934285.6 553322 1920171.3 2114979.9 728731.6 524991.3 1700825.8 626241.3 2169086.1 1898045.8 533382.5 912041.8 2018429.2 1026173.6 1322645.8 1463306.7 1930033.5 943367.7 1479731.7 810294.1 411083.8 1274206.7 410667 802363.8 1827576.3 1757799.9 1734443.5 1457752 1065729.6 1483615.7 864087.7 805502.8 103819.9 752307.1 1417837.1 1804042.5 1232836.4 1339168.7 520237.4 1283648 1405812 697398.9 1318279.6 359172.6 797717.9 1283234.4 574773.7 2722884.5 819767 890384.6 1054442.8 1147891 1177264.2 584727.4 1493040.1 892559.2 770857.5 1662791.1 1795015.4 652817.2 1643238.6 1184141.6 1320321.7 1384365 1200615.6 1061621 820133.7 1150710 1277544.4 1148970.3 1015466.3 1902439.4 1136186.1 633587.6 1019670.4 1191382 256455.3 1045100.8 1615365.1 1475891.3 1312570.3 1382866.7 1046127.1 1300202.2 1111841.6 1378769.7 304588.3 976687.4 1462181.2 1074132 1390944.4 902180.4 1267680 3346122.6 1658017.2 2862108.7 449092.2 1121019.9 857641.7 816238.5 564847.2 849696.8 797374.9 933984.1 337673.4 718979 709922.7 599135.8 503745.5 987929.2 2995832 820955.2 1195734.9 510775.7 607159 1800851 407404.3 1116589.6 1000690.5 1378622.1 1136513.9 2171218.2 1694251.3 1374597 954617.1 791045 743113.3 710411.8 471346.5 2354707.7 1911959.9 350496.2 1468937.8 1949455.6 1402015.5 1340164.6 1130501.3 825814.5 740489.5 1164107.8 1423447.5 778158.5 1119181.5 1144195.9 952206.8 1902164.5 1286602.3 651871.1 1705918.7 1299451.5 1332140.3 489898.6 919187 1665040 1145510.1 318299.1 374251.1 2841272.1 1803980.1 1002409.9 315283.7 750140 1164369.5 632323.5 783913.4 525836.3 511200.8 549808.8 903062.4 661877.5 2005116.3 1401526.9 1190771.1 1411207.6 1091936.9 1116837.3 1632695.6 1754031.3 762185.2 1647904.8 579839.3 2159678.1 1861479.5 1318856 1271803.1 999941.1 984740.2 1978773 1872292.6 1932264.6 1225922.6 1399732.8 769353.5 1320536.1 1303062.6 554144.4 752955.1 932985 1815184.3 903126.3 822605.3 1859395.6 965815.6 451.1165_292.8 C09971;C10544;C13680 Stypandrol;1-Acetoxypinoresinol;Lophotoxin M+Na-2H;M+Cl;M+Cl Multiple NA;InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA 451.1165 292.8 4;4;4 451.1177_47.8 0 3069966.2 5869914.7 4591692.8 946008.6 11503.8 0 191424.1 1601249.4 323237.5 1261082 2337793.6 22847.5 820341.8 178219.8 736321.2 944749.1 1480311.3 595173.6 286459.1 353922.2 1330266.1 33774.6 501041.6 0 0 2309053.5 2250222.3 1237408.2 2674465.6 1531415 118372.3 583125.5 0 2591454.8 241870.5 2509179.4 0 3690157.2 658013.3 167655.2 2839372.8 780627 720569.4 665169.6 520553.5 1435753.8 3661625.2 4026337 4197979.9 1910644.9 592747.7 0 447112.3 1792906.9 226816.8 1931727.5 1755382.5 162108.9 712704.5 1717871.9 214131 212086.2 1780272.3 1750099.5 933547.5 1667130.2 313337.3 548300.1 456214.3 1210396.8 1112608.4 2077267.4 414825.2 2204262 1862071.7 537719.4 1823413.4 851492.2 309087.4 2931908.1 240528.1 205970.1 91352.8 1347752.1 1542032.4 984354 413972.3 1265134.1 182198.2 1165472.7 2514765.2 3842480.3 408638 0 1078349.8 781762.4 6185730.3 5684601.2 3055430 1457841.9 3836924.1 4637604.2 731711.8 1266339 1129374.6 319627.6 326785.7 276478.7 692906.4 0 1595524.6 0 630180.9 2866981.8 209308.1 1058096.2 1012798 440696.6 262522.5 267151.4 1369418.1 1291755.4 5190518.9 0 0 1394600.2 937491.8 1713784.2 778915.3 1005768.9 1692995 1863352.1 2475729.5 835532 1591319.4 120034.6 0 113219.6 205546.4 1670207 211937.1 92552.9 782328.1 1719054.5 65716.6 5687563.3 5722861.4 3256879 2862192.6 3802639.8 8489735.2 519824.3 474144.5 847774.2 622124.4 391825.2 778824.3 973051.4 381899.6 895156.2 858184.4 273330.5 348625.8 751503 596262 372464.9 968418.5 416028.4 425934.6 166538.7 507494 823690.1 4493696.3 7488493.9 863230.7 313313.9 356798.1 417215.5 963260.7 378986.6 731504.6 1173627.6 1085812.4 1224713.1 1045984.9 706000.7 831930.6 385255.8 523353.3 697340.9 743026.1 876739.9 1164302.9 417505.4 728317.6 4235798.5 5017166.2 2804711 1788024.3 4666786.3 4037190.7 334665.3 718350.5 1152439.6 272160 613790.5 410141 660163.3 537250.1 888788 662069 628074 648149.1 984253.8 545998.5 558938.7 759451 387329.7 1092989.7 1027150.9 496577.2 4196162.1 4342276.2 763809.2 995258.8 888314.8 141015.6 411401.3 721887.2 689779.2 1933996.4 413029.7 233950.8 206313.5 371987.6 323904 1295442.7 338799.2 422480.2 366042.7 920254.2 1119367.4 7844579.1 7786362.1 3588445.8 395748.6 451.1177_47.8 C09971;C10544;C13680 Stypandrol;1-Acetoxypinoresinol;Lophotoxin M+Na-2H;M+Cl;M+Cl Multiple NA;InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA 451.1177 47.8 4;4;4 451.1408_42.8 556619.7 0 0 0 1309330.1 1052619.5 1013699.1 863323.9 1733173.2 1162891 2025249.2 2130938 795047.1 1542371.2 1154614.1 1168584.1 1510912.9 1424247.2 1535791.3 924306.7 892758.7 1644039.8 859945.6 1584782.6 368651.8 0 0 1029795.1 1668039 1406249.2 1552282.6 734102.5 1091908.6 950028.6 3845811.1 978030.6 1948167.8 507311.6 2187883.6 921753.5 966042.1 1627208.3 862701.7 913729.1 1106726.2 789493 1310309.9 2102175.3 0 0 0 0 0 0 1695022.2 414964.3 1688557.7 1643640.4 1215509.8 777743.4 2000587.3 842349.8 456686.3 1718176.2 2154081.3 1609606.5 1554851 1212054.3 1567501.2 701499.2 857758.1 1235480.1 1684185.5 0 0 0 960787 2046129 1076313 725804.5 2901174.2 559380.5 1265104 411801.9 1355470.2 1682079.8 1257698.2 882883 962794.9 539776.5 1398182.1 2243491.8 947121.6 751592.3 796734.7 1111824.5 570851.3 0 0 0 0 0 0 1211968.2 2729610.3 1819581.6 1185700.3 833471.9 1100176.1 1179100.1 682188.1 1629959.9 583087.6 728832.4 2878135.9 687792.6 1486721.8 1095102.4 684769.6 625131.5 766412.1 1654774.4 1431173 0 836734.1 575345.4 2421223.6 1214559.9 1925531.7 1176661.3 1275079.9 1577961.1 1693687.5 2159753.3 1257361.2 1152825.1 913712.3 0 827633.6 1005079 1966328.8 933183.5 681529.8 1229167.2 2057412.4 534984.1 0 0 0 0 0 0 0 873720.4 931276.5 377221.7 777115.2 1420378.6 1030259 662047 1806874 1500140.3 111867.2 527311.6 1027804.2 2559029.3 897849 2213813.4 867326.1 1196940.7 524804.2 1246184.9 1596079.4 0 0 1767841 312908.6 778986.3 802455.5 1564361.8 1115615 1244806.2 2312214.3 1813489.7 1903050.6 1855514.7 1287136.3 1517232.5 765782.3 1150061 1591426.4 1701255.6 1900154.6 1979155.5 938429 1443339.9 0 0 0 0 0 0 620615.5 1939276.1 2500491.7 688375 841455.8 743714.7 1212335.4 0 1321888.3 1154264.3 823718.1 1288058.9 0 1183825.3 1644820.9 1410699.3 498423.7 1782578.8 2049210.5 899790.4 0 0 1518852.3 1968693.6 1490178.4 0 660882.1 1413901.1 1508996.9 1310787.8 757954.8 877366.6 0 1378504.6 887633.5 2612728.5 258718.5 813642.2 742988.7 1941749.1 1953607.1 0 0 0 573567.3 451.1408_42.8 C12404;C18683;C19432 Urdamycinone B;Landomycin H;Hycanthone mesylate M-H;M-H;M-H Multiple NA;NA;NA 451.1408 42.8 3;3;3 451.17_188.2 2029187.7 1465622.6 1396077.3 889552.8 1290259.6 1679969.2 1408101.2 1395311.9 1616486.1 1360559.9 1795137.1 1269128.3 1842827.5 2487905.6 2187904.9 1490184.3 2737562.6 1293475.7 1694867.8 2628053.9 2075912.1 1706804.3 2564764.3 1820663.8 4507113.3 1228752.2 1039605.2 3005584.6 1852869 2641705.3 2382336.1 1700914.9 1704634.6 1017781.8 2786919 2489427 1839467.4 1370603.4 2535573.3 3799363.8 2376168.4 2362736.5 2623099.5 2503731.9 1836580.7 2502277.6 1862035.3 1335199.4 1449282.7 1396561.2 1505865.5 991500.3 1685328.4 1766460.5 2590546.6 1873657.3 2055435 1911217.6 2702811.7 2347467 2547612.9 3232297.9 1965503.9 1531989.8 2214114.4 2582183.5 1276749.3 1740027.4 1735489.4 3296869.3 2704004.8 2643820.4 1563466.9 2506860.2 1226213.7 1046100.9 4175233.1 1844756.2 3555765.4 2442490.1 2892109.9 2655981.9 3284140.1 1485422.1 784213.8 1891162 1651893 1757500.8 3097607.3 1523209.3 2142537.3 1452983.9 2267362.4 1991033.9 1227201.5 1354659.9 1722588.6 725667.2 707655.5 1529926.7 961185.7 1455286.4 1390100.4 2400514 2143426.5 2034261.6 2353476.7 1545475.8 2182272.8 3809535.2 1768242.8 2368557.6 2352518.9 3147218.9 1657652.7 1668113.1 1591323.9 2380282.4 2188968.9 2048806.4 2453288.2 1747338.5 1274219.5 1153265.3 1692578 1409436.2 4569601.8 3014748.4 1744048.3 1597835.6 1556124 1511595.5 1588512.2 2040757.3 1964062.6 3268628.6 2287251.4 0 3426947.8 2168448.7 2486426.2 1399619.6 1814963.2 1883400.4 1591398.8 1661137.1 1024635.3 921621.4 660691.6 1021720.6 0 943992.4 1742587.2 2328572.6 4328507.7 3046979.8 1756201.3 4229370.5 1575922.7 2109988.8 1895135.1 1823164.7 2187609.5 2500210.2 2133423.7 4668608.6 1790841.1 1381981.1 1754699.8 1690913.8 2049546.1 1462623.1 1990128.7 1391988.5 1340650.1 1344951.3 2075819.4 2008579.4 1680581.7 2579927 2106009.7 1785210.5 2106805.3 1682198.9 2037995 1715780.6 2283758.9 1511426.8 3194209.6 1617483.3 1287696.1 2317977.9 1464280.2 1391788.3 1792181.5 1395663.9 1801856 1751087.9 1228538.3 1142860.6 1087341.2 1129376.4 1270439 2490887.2 2476147.1 1148715.4 1978177 3445491.6 1923249.7 1631433.9 3835591.5 1687701.5 1772778.6 3355261.2 1839262.4 1931088.9 1598064.6 2056775 2494716.1 2981771.5 2349179.8 2189256.5 799622.5 804255 2491918.5 2131627.5 1773232.3 1279929.2 2340173.7 1862182.9 2897171.7 2657237.3 1787460.2 2353891.2 0 2063168.9 2042601.8 3543190.4 2971028.2 1503653 1933039.3 1125048.8 2276632.2 1135587.6 1123039.2 911087.3 1114637.7 451.17_188.2 - - - - - 451.17 188.2 4 451.1771_48.4 0 0 0 0 153593.4 0 0 23555.3 0 143529.6 0 45178.1 0 124329.6 0 150162.2 60582 357072.5 450784.8 135621.1 231767.1 0 0 0 0 0 0 268089 66751.6 0 194974.1 47020.9 0 0 720101.5 0 0 0 211777.6 0 59763.4 0 0 0 326753.3 0 313189.8 283612.6 0 0 0 0 0 0 203161 0 183110.7 105431 64466.8 30545.6 286333.2 0 0 105625.6 345629.4 54524.6 100063.5 0 91406.9 0 202036.4 0 70771.1 0 0 0 0 0 122705.3 80873.7 721224 114966.2 118798.4 101906.9 432613.5 96556.6 250495 375648 128888.6 25707.8 369590.2 600234.3 204969 248657.3 267571.4 99215.3 254950 0 0 0 0 0 0 0 750752.7 522906.8 179337.4 8301.7 27704.7 0 205425.6 210040.8 176056.4 0 262740.7 82831.4 0 0 86097.3 288910.4 84643.3 0 0 0 277241.1 312780.6 113723.5 125096.3 53703.7 24426.9 498706.1 0 63901.3 199696.8 450873.3 32007 142761 0 209295.4 0 316275.1 0 177595.1 0 244757.2 169976.8 0 0 0 0 0 0 475877.4 0 0 62367.6 237652.5 295522.9 362678.4 126682.9 407080.7 152358.8 65300.9 86401.8 0 232519.2 78226.5 0 0 224476.5 72122.3 83871.5 422305.9 0 0 80226.3 61930.6 132678.3 0 131888.5 114041.5 0 0 0 148859.1 0 359554.6 136417.2 94739.1 82630.4 85627.9 0 839939 377123.9 176644.2 0 0 0 0 0 0 0 0 0 86906.9 0 0 0 85476.2 0 197371 87534.6 0 154130.3 0 433608.5 0 410170.4 0 104921.1 461717.1 123920.7 0 0 0 0 0 0 0 123040.2 575083.3 178474.3 0 0 0 87427.4 0 0 64264.5 158081.7 0 0 358624.7 0 0 0 0 451.1771_48.4 C07349 3-Demethylstaurosporine;3-Demethoxy-3-hydroxystaurosporine M-H Unique NA 451.1771 48.4 3 451.1791_187.4 259375 0 0 0 0 0 0 88702.4 0 229577.1 0 87470.3 0 228971.6 0 0 148601.2 0 82974.1 174820.6 0 0 213415.5 0 0 0 0 215228 168051.9 0 168000.9 181785.4 0 0 0 0 0 0 176509.2 0 98975.1 0 0 0 185716.5 0 0 107679 0 0 0 61757.7 85716.8 132572.8 244704.7 126634.3 219306.9 174047.6 202325.6 163679.9 191489.4 0 0 145192.1 194675.7 207892.9 130312.4 0 167526 0 186318.1 0 131471.5 0 0 0 390806.6 0 248645.9 187475.8 346438.3 176663.3 242344 145067.4 53598 168807 181480 179043.3 280593.8 125215.9 180408.2 121490 185312.8 175556.8 0 68575.2 0 0 0 70372.4 0 0 0 0 238511.6 162517 245663.5 101206.4 155674.5 0 179840.8 0 125795.7 0 0 107340.8 0 0 240593.6 184364.6 182227.4 0 0 0 124048 0 159917.4 350632.9 116462.7 100047.1 171483.7 0 142222.3 113953.8 183363.1 241308.7 215234.3 0 215215.3 159973.2 211579.1 0 0 0 170041.9 93042.5 0 0 25206.4 0 0 0 210155.2 0 0 198803.7 0 228999 86369.4 75228.4 115303.5 106273.6 151062.5 224884 0 0 121763.2 0 0 189554.5 207248.1 65168.5 230790.2 0 0 169710.5 164932.9 154336.3 0 270189.8 298517.7 0 0 0 156750.7 0 0 105173.5 329441 152154.8 142207.4 0 104960.5 0 0 0 0 0 0 0 0 0 0 0 198686.8 0 0 0 66673.9 0 315884.1 140078.2 220705.8 266936.9 0 57558.7 0 132944.1 0 180083.2 193605.2 187788.3 0 0 0 0 0 0 0 96991.9 255794.5 0 0 0 0 119476.2 0 0 173533.6 202879.3 0 0 133717 0 0 0 0 451.1791_187.4 C07349 3-Demethylstaurosporine;3-Demethoxy-3-hydroxystaurosporine M-H Unique NA 451.1791 187.4 3 451.216_61.4 0 0 0 0 0 0 0 264124.1 0 0 0 0 193925.9 217617.4 0 293252.9 0 309095 766118.2 0 0 0 0 0 0 0 0 657530.6 0 0 0 0 0 0 0 0 0 0 0 0 0 614668.5 0 0 0 0 200582.4 0 0 0 0 0 0 0 103987.9 0 0 0 0 0 201790.4 0 0 0 473537.6 0 0 386690.3 0 0 652659.4 0 0 0 0 0 0 0 313795.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239918 0 0 0 550937.3 360314.4 0 610128.6 0 0 0 0 0 0 788487.6 0 406447.3 0 0 331862.7 753476.4 409528.7 117992.4 0 0 171972.3 440488.4 0 0 0 345971.1 0 0 0 85928.5 0 0 323375.2 0 347184.1 0 0 0 196620.2 213693.6 0 0 494524 0 103058.2 316306.3 544734.9 455217 249383 74969 305821.1 0 0 556849.2 0 0 0 0 0 0 0 0 0 0 636228.3 0 0 0 0 0 0 0 0 655570.5 472399.2 436545.5 0 0 0 577058.7 0 0 0 0 0 0 0 207188.7 0 0 0 480112.4 218414.4 0 0 0 0 642199.7 0 0 307456 0 0 0 0 411616.2 647435.9 0 0 504525.4 432946.5 0 0 527173.3 0 0 0 458909.7 0 313226.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142312.8 451.216_61.4 C15461 17beta-Acetyl-12346alpha7alpha10121314alpha1617-dodecahydro-3beta-hydroxy-10beta13beta-dimethyl-5beta8beta-etheno-15H-cyclopentaaphenanthrene-67-dicarboxylic anhydride acetate M-H Unique NA 451.216 61.4 3 451.2682_194.3 2975978.6 0 1744426.3 1619553.9 2062481.7 1257799 1757703.6 4022159 1391965.4 1420712.3 2309147.2 1311181.5 1814715.6 1647534.9 2099820 2241441.8 2037272.8 2414134.8 2172590.8 1544058.5 1258915.8 1483207.6 1729614 1771198.9 1886261.5 1688540.4 1665669.3 2256427.2 1583360.7 2513632.1 2400374.9 4304343.2 1599066.7 1421927.1 2293796 1750598.6 1630536 1705271.3 2342602.1 2042043.7 1291028.2 1582297 1871275.8 1648831.7 1541121.9 1539892.4 2453406.8 2045014.5 1635939.3 1739611.2 1980593.6 1604978.2 1766978.3 1868653.4 1733603 4168183.8 1835255.7 1929180.6 1989901.5 1565735.1 1970292.6 2031541.3 3590076.2 1629184.3 2395850.1 1568509.1 1679099.2 2155782.1 1738573.1 1686338.3 1925945 2197963.6 1586430.8 1542688.6 2125886.9 1904499.6 2461950.8 1598222.4 2694695 1630009.9 1617485.2 999153.4 1931016.1 2349602.2 1354928.2 1414689.8 1366583.3 1383996.7 1710510.7 1221985.4 2496100.8 1457938.6 3130582.8 2476858.6 3101355.4 2819684.4 2051888.2 1666877.1 1512429.2 1845239.5 1552550.3 1530563 1008276.6 636393.1 1248086.4 1676218.7 2142272.8 1834694.4 2360082.5 2228950.2 2415981.6 2799408.1 1398654.6 1981652.7 1594860.3 1683987.5 1506192.7 2691372.8 2271467.6 1936974.4 2400685.8 2419405.1 2448476.8 1921169 1318189.8 2355289.6 2473606.1 2157524.6 2157650.5 2000200.4 1794801.5 1658827 1735643.4 3294138.2 1569274.9 1570662.6 1437115.3 2893129.1 1887387.8 2744573.9 1472804.2 1933245.9 3053637 1447705.6 0 2204759.4 1216708.3 1302853.3 2145148.8 0 1592294.2 0 2455197.6 1776861.5 2169235 688123.9 2376588 2629615 2351853.4 2656539.2 2034106.4 1238327.8 3323829.6 1049929.3 993836.2 1575234 2293667.9 1798933.4 963512.1 1059873 2395241.3 1952587.6 2215906.4 1762503.8 1881057 950556.4 2814307.8 1893917.7 1927871 1797858 1509902.2 2167055.6 2678501.4 1735953.7 3060528.4 2419654 2407787.1 1672800.4 1989945.4 2546515.4 2083471 2332298.4 2417328.9 1887945.4 1229704.1 0 1994416 2527124.3 1771034.9 1671982 1495181.8 1952561.8 1651924.2 1804655.6 1966980.9 1678787.4 1306727.2 0 2014792.8 2287882.9 765827.5 982653.2 1007974.5 2313064.3 1858628.7 2177139.1 1455577.5 2224192.6 2224216 2292088.8 1928720.1 1201976.5 627155.9 0 2400699.9 2416609.3 1885767.7 2668341.3 2286300.1 1981104.9 1478138.2 2174305.4 1742132.2 2450986.8 2596531.4 2493764.9 2176768.6 3301235.6 2703876.8 2293692.3 2354445.3 3418963.9 924062.7 2096049 2241569.6 2155132.6 2717021.4 451.2682_194.3 - - - - - 451.2682 194.3 4 451.2919_265.7 1604030322 503241238.5 491031557.2 473527018.7 1430949276 1244317632 1577364188 498596867.3 491191862 406181670.1 612042671.9 623991586.9 719131628 460202371.4 424647619.9 906294382 441503561.2 804651470.5 375798943.2 434705549.9 1036439932 404687869.7 374437235.4 759734151.8 1083675663 382338505.2 382651938.6 531906495.1 1132119865 640913874.8 441435030.6 676016521.1 1000657307 890583487.8 851486494.7 896770141.5 410857089.4 479646833.9 880731668.6 824270644.7 1087385162 479712183.6 378446968.2 889517078 427080536.5 861098305.3 392219422.1 427188109.8 415922411.3 339433163.1 339559005.1 307472116.5 275697560.9 249733528.9 338809948.1 575893912.7 279645830.9 476457276.3 284188753.7 464788685 624074487.5 428569064.9 677401047.8 806430239.9 284790307.6 304109202.6 972762851.8 687383435 300120685 860948789.9 693786724.1 307075588.2 303554685 692901178.6 658033171.7 276790411.4 935175129.3 500675623.7 486511313.9 682826918.8 539699720.3 322399951.9 1289287051 646333023.6 775782040.5 1081497708 1511031318 1379251581 1084416122 737872317 1334157870 923480104.1 810893767.6 1177780805 454825926.9 607186191 796581942.4 613965241.6 1382095712 862961742.9 691279707.2 594936362.1 397463891.9 942888472.9 109586280.4 240738746.3 437356349.8 1137970096 121868317.8 118806617.6 919955069.7 950066701.9 433519203.3 782547763.5 374990987.8 1225966015 476645332.3 1150566619 228203937 170032133.3 1389226337 727658640.8 1078324228 976715458.3 1032095680 704378545.2 1019323661 1176173027 554186907.6 1166007633 1040804789 228024453.2 781609949.3 1049355299 875201230.8 840709289.1 678938410.4 752733004.8 367880054 672145283.8 569314793.2 746337065.8 152013257.3 131333627.2 525582915.9 622998914.1 984225607.2 827689199.4 927729538.1 891342829.6 869806288.7 950726236.2 246678777.6 0 132399584.8 743491256.9 1146713546 796001622.7 1317935169 432199671.1 912974743.6 1263785482 839709942.6 529381076.9 1163108022 1121002309 1126575180 248310881.2 1096927264 1123963379 1022991653 756187116.7 752080321.9 706844458.5 264385819.5 480917534 216775862.9 348985476.8 406318731.6 674004449.9 934450827.8 364357645.8 232508884.5 1147983485 768721678 414759075.4 806524663 503246864.6 1227839675 532661654.6 916924157.8 968894836.7 165170856.8 946469967 466357189.6 532913604.8 400056442.9 622482874.6 571228504.5 482720789.8 455420128.9 347408842.5 456231159.6 170179971.1 367715581.3 534868143.9 149763263 408017329.4 575881491 774995133 546356364.1 75556003.7 195877009.2 367051513.4 811090431.5 910784018 172479484.1 741876967.9 355095330.5 432836643.8 838373170.3 365386282.4 335921534.1 884581835.8 782226352.5 1094074562 1116415718 1137523821 748213573.8 1105695038 1020327672 798500004.7 1209105367 782328579.2 1202706233 1110361169 1460106151 451594576.6 375878621.9 1026595190 847316936.7 707929231.9 1153920842 684365148.7 1053931914 1107239865 1159972514 451.2919_265.7 - - - - - 451.2919 265.7 4 451.3066_112.2 0 0 1290995.8 1070292.3 776651.5 2020327 0 2869141.2 7041770.2 0 0 0 326438.4 1410019.9 2219202.2 0 0 0 4816144.7 1603414.4 0 4705785.7 0 2974008.8 0 1918596.4 1857486.8 3761430.2 5081899.2 0 0 6699688.7 3835592.5 0 1329572.5 2332486.6 918548.8 0 0 0 4348758.6 0 0 0 0 4163443.9 1073951.4 0 1590406.4 822588.1 1183923.2 1523199.6 1073469.1 1786722.6 7536673.5 1395250.2 0 1189341.5 0 1954238.5 1124747.9 6201738.4 1504585.1 6807906.6 2201178.4 2268699 6748864.6 1997205.1 0 0 7373256.2 0 0 0 1091632.2 1886228.6 2004815.4 0 1423066.8 0 337977.5 1543019.4 1719082 230081.2 1422052.8 6669919.6 0 1025715.4 6756484.6 0 3022573.8 0 2377337.7 0 0 3259240.3 0 1111197.7 1091777.5 0 1971511.9 0 1703327.9 3220612 605451.2 1524667.6 1374701.4 0 0 5088194.5 0 6356812 0 3083718.7 0 0 5430314.8 0 487542 3203794.5 3481318.6 0 0 1292143 1221848.7 662440.8 0 0 300150.4 2621891.4 1279920.2 0 0 9143361.6 0 0 882740.9 0 2779060.4 0 0 568027.2 4070312.1 0 0 1387166.7 3133263.8 589225.1 2620609.8 2727663.4 0 0 7061983.2 1963334.6 0 1286197.7 1577677.4 2200508.2 0 0 0 1455169.9 0 0 2629675.9 746908.8 0 0 0 0 0 0 0 0 0 0 0 0 1781069.4 0 0 1124391.6 0 0 4290065.3 0 513382.1 0 1588651.9 1410042.3 0 0 9782774.8 4428158.3 0 1679026.9 2169712.1 0 1407777.7 1494269.5 777282.4 0 2052149.4 0 2582613.1 2011310.8 1849376.6 0 0 2149721.5 1499205.5 0 9563332.1 0 1885035.1 0 0 0 0 0 818113.5 2066181.9 1466976 0 0 6825390.6 0 0 0 0 0 0 0 0 0 0 1332097.8 5265521.2 0 0 0 0 0 0 0 1000066.9 2771111 451.3066_112.2 - - - - - 451.3066 112.2 4 451.3159_59.4 0 0 1161905.2 1044301.7 0 0 0 0 370127.7 0 0 0 0 0 0 0 0 0 0 0 0 1688852.6 0 0 0 976414.8 975194.7 690383.9 0 0 0 0 0 0 0 0 0 0 0 0 528330.5 0 0 0 0 482840.5 365980.3 0 0 519970 0 0 0 901074.5 396627.5 0 0 0 0 0 402383.7 996398.6 276125.3 854145.1 598312.4 0 0 584804.6 0 0 0 0 0 0 938468.7 1069484.8 1402695.8 0 0 0 0 954404.5 0 0 0 694635.5 0 0 0 0 0 0 0 0 0 0 0 952165.6 830528 0 0 0 749729.7 617453.5 649373.6 0 0 0 0 0 0 1513591.2 0 0 0 0 0 0 563475.6 0 650529.3 0 0 0 0 0 0 0 619745.9 0 442841.9 0 0 1480115.2 0 0 434475.6 0 0 0 0 0 476341.6 0 0 0 617571.4 0 0 491847.1 0 0 4080704.6 0 0 0 0 356826.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661766 0 0 0 0 0 0 0 2112900.7 0 0 0 0 0 480332.9 0 0 0 549307.9 0 554883.7 970951.5 826161.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742528 451.3159_59.4 C04746;C14157;C14159;C14160;C16253 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate;Stylisterol A;Stylisterol C;Hatomasterol;(22R23R)-2223-Dihydroxy-campest-4-en-3-one M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 451.3159 59.4 4;4;4;4;4 451.467_290.3 2999044.1 2796581.8 597861.7 794929.6 1632390.5 961584.3 765104.6 1101359.3 1421327 1689633.6 1504714.8 2257413.9 1084874.2 681974.5 2670322.2 962264.1 897963 1349487.8 1438175.4 1224259 778420.9 1263495.7 516416.3 1350866.7 833451 333651.3 902939.2 1591711.9 1829763.5 1284758.1 453975.7 575647 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50752268.1 56918642.6 45823608.1 51197286.8 35510548.2 62146678 70839110.9 32645860.7 88325174.6 87794671.7 88893742.8 71472922.3 452.2783_204.8 - - - - - 452.2783 204.8 4 452.2954_265.1 273392890.1 96026621.3 94586531.2 89245702.1 356130392 353111878 290952539.1 102781961.9 110104242.1 107509356.2 79138158.4 122368315.9 119550825.2 88888949.9 86179642.4 167143472.7 80198509.5 111150312 79789817.2 84093010.7 82364327.8 81981379.8 78571785.1 179067930 167568824.8 75007867.1 77228277.9 161588494.9 216154944.7 241212181.5 77581143.3 76946052.5 140865982.1 250871398.3 214112918.4 130540549.1 77330251.3 184724242.7 191876091.3 106968405.3 270318248.1 80853067.7 75845995 166522644 76308674.5 202819783.2 206316663.1 79210404.3 64699329.1 73068579.4 70472235.7 56621950.1 58369183 54441191.2 58530983.7 138629049.5 59473366.4 159810404.3 151448895.8 120240701.2 128193858.5 66539015.9 216254901.1 84157832.5 133136079 62073416.2 290670059.2 285104941.9 65570421.4 61191315.8 142849624.6 59728686.1 93221953.7 69204638.5 64697746.2 57892897.8 251141893.2 161977203.3 68859281 140386597.9 74872201.5 68137168 94110377 166289673.4 180504075 236292684.3 94689453.9 304294891.9 89964544.1 101243195.4 285359828.4 150080860.7 149073745.4 338006560.5 167677573.8 133416721.3 64770893.7 200785557.5 290639480.8 226973381.1 192366076.6 184247557 200957252.3 175413354.8 28301057.8 27721048.8 37204414.7 247966242.3 40240524 38800191.9 301747097.7 160771204.4 42453078.7 223492842.3 27635575.9 340053619.5 42262179.6 131146504.7 131245439.8 42578994.3 196218316 35711034 127405599.2 262164124.9 151529822.4 245523028.3 196536722.3 129070124.1 69062130.9 168896188.3 168546716.4 38925912.9 148462613.5 104144942.3 117414053.2 110736614.8 69088694.6 186218962.3 207412904.3 176787428.5 62241363.1 179565184.4 97565086.2 68140895.9 188305186.3 121331727.3 227688087.5 266003768 124562285.8 119825320.2 235634303.7 140488210.8 20039782.8 46253767.4 47477272.4 226999628.7 62964324.7 87101809.3 284690609.6 260155608.1 187706047.9 127334959.3 267036529.5 0 253457684 46661717.9 84264324.8 80090294.7 130014667.3 244069221.5 174922712.5 21446995.3 179917948.6 203923107.1 258122226.7 157784555.5 96006890.9 109062630.9 79772063.7 96165041.5 199029697.1 120501716.7 107396746.3 80226671 178782155.4 199622764.7 103600689.9 114173677.2 172914041 266689084.3 322402130.5 43897035.3 9339936.2 91685665.3 99034203 187527495.2 163726035.8 182556811.6 216714234.2 182429367.2 262230851.8 190093043.8 37727398.4 23753005.3 102873063.6 144568062.9 37995463.1 126645813.8 142505676.9 21994803.7 142504091.7 165311113.3 22596527.9 124028397.8 32012977.2 204951120.1 54626174.3 147431244.7 217482726.7 78656319 37771200.4 65016459.5 177588490.4 67264601.7 115325260.8 201889352.1 296993585.4 116993317.4 188778724 236956141.8 115767605.1 207450199.2 210052986.5 231696462.1 95816423 16057881.8 323527836.4 28637152.7 201130368.7 40813077 214969554.7 205677357.8 208923787 251438249.2 185011505.6 184793063.7 170803580.2 452.2954_265.1 C07463;C12272 Terfenadine;N-Oleoyl dopamine M-H2O-H;M+Cl Multiple InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N;NA 452.2954 265.1 4;4 452.3101_113.4 0 0 928335.7 999758.9 0 0 0 0 2180848.6 0 0 574782.8 0 0 0 0 0 0 1512760.2 0 0 721001.7 583832.2 808964.4 0 831566.2 0 0 0 0 0 1608327.4 0 0 0 0 1293077.8 0 0 0 0 0 0 1043936 0 0 0 0 0 749042.9 0 286224.4 434257.7 0 1836173.6 0 0 0 0 407164.7 339302.9 1947434.4 0 1897914.3 0 0 2020661 0 0 0 2074526.2 0 0 0 0 418161.3 0 0 0 0 0 0 0 0 0 1922510.3 0 0 1935858.9 0 0 0 0 0 0 0 0 0 0 320542.9 661899.8 784474.5 903288.8 0 0 0 0 0 0 0 0 842549.9 0 535814.9 0 0 608323.2 0 0 0 0 0 0 973214.7 0 0 0 0 0 0 0 0 0 2653047.9 0 0 0 0 0 0 0 0 0 0 0 0 1254513.6 683306.9 742453.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491713.5 0 0 0 0 0 0 0 756979 0 0 0 0 0 0 0 2222513.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225165 0 0 0 0 2356796.9 0 0 0 0 0 0 0 0 0 0 0 0 1602534.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452.3101_113.4 C10830;C17881 Peimine;Verticine;Zhebeinine M+Na-2H;M+Na-2H Multiple NA;NA 452.3101 113.4 4;4 452.4539_205.3 495616.9 236797.3 646051.1 464228.8 0 273356.1 0 197479.3 0 230159.3 1132235.5 0 67930.2 167363.9 719129.7 603216.7 353995.2 0 481818.2 225122.7 0 401651.5 46247.4 151937.7 0 891074.5 788469.7 633044 23388.8 813576.2 300026.2 566262.5 62925.7 625293.2 696079.9 12718.7 0 74400.4 151943.7 158384.5 120495 0 239798.8 0 539037 0 656552.5 0 726956.7 272294.5 1198482.3 388842.5 437272.1 581822.2 0 395505.8 87125 0 106660.2 0 976647.1 91612.6 467008.4 333402.5 0 0 7384.9 703242.9 165142.8 1715.3 0 0 241584.4 207124.9 409389.9 428829.7 58642.6 0 15850.4 0 124558.3 0 201096.4 284927.7 724757.6 81261.6 763041 305443.8 0 0 48528.3 3028636.8 0 183842.1 233785.4 69001.5 0 385048.7 303236.7 415799.1 327857.7 345820.4 342802.4 0 2561983.4 61432.2 14256.3 1075823.5 0 38168.4 1739 282875.2 0 97346.8 0 28398.2 0 0 0 0 84680.7 13246.1 0 389557.8 0 34510.7 0 1134662.2 0 21276 0 0 0 6163.2 0 0 45263.2 0 0 0 0 180505.2 112135.4 12244.1 0 139793.1 451788.1 386109.2 340669.9 256546.4 294281.2 221673.5 0 65836.3 694765.9 0 0 0 0 59850.6 0 0 232111.7 0 75873.4 0 0 0 0 0 0 0 64196.7 203930.9 129857.5 0 68995.8 0 0 0 0 0 0 2684995.6 123914.3 0 288489.5 0 74440 0 0 0 0 198733.1 78291 0 360812.5 379681.3 175815 285893.4 270129.3 211156.2 185289.7 99524.7 0 401413.2 0 0 0 134121.1 95998.6 0 0 245256 0 168083.7 0 107403.7 0 105226.4 0 0 244377.2 256739.7 103676.4 0 98209.2 155990.2 168243.8 105895.9 104080.3 0 174665.7 106954.3 0 142646.5 0 2916301.3 0 105057.1 107447.7 190066.6 0 284479.6 270210.4 248994.7 1581564.5 452.4539_205.3 - - - - - 452.4539 205.3 4 452.7039_22.2 16402026.5 3907969.7 8922908.4 11087929.4 15171478.9 21360292.4 19876167.7 16262928.7 18734654 15015891.2 22535739.5 19277998.1 18722977.7 16308026 18770883.3 19769215.1 19981007.3 17496017.6 20266565.3 18043731 21083749.3 17843203.3 15191633 24297408.6 17962179.5 10535478.6 9643859.1 13364965.7 22707043 21792386.4 18060789.3 17563578.1 21752324.1 15864127.4 29079418.6 20152334.8 20679585.6 21515188.2 18352482 17466143.9 21462904.1 17643282 19391917.8 14341405.7 13457996 20291406.5 17965043.4 14445022.6 10801933.8 9218546.8 3310345 6082077.4 11269419.6 10375020 18598189.4 22225777.6 18721674 19640237.6 21381969.3 17959976.8 22148277.8 22670870.8 8661568.3 16856689.7 21334331.4 24471578 19733560.8 19323248.8 26245316 19760043.8 19965316.5 18116201.5 18525103.7 22654375.9 10830535.6 11117490.4 19375795.9 21588157.5 19690473.3 14414562.8 20572687.4 22593966.8 24253454.6 17737997.5 19450292.8 16087841.5 19515327.4 18342676.2 13193295.8 7226684.6 19940490.1 16576403.7 10786883.1 20573513.3 18637812.9 17122465.8 18102331.1 9973928 9878204.2 6058875.9 4375883 9578451 7926456.6 18706959.5 21281950.3 17936009.4 20107621.2 17788309.7 23530524.3 12430783.3 22922690.3 18801741.6 23088790.4 17461578.8 22795004.5 18157577 25877478.5 18728356 15831695.5 16823181.1 15235834.6 26397774.7 19151336.5 9870806.1 20312951.4 18440928.3 16011084.7 16513922.7 17737369.3 16368676.5 16921996.7 17606790 19781063.8 18665088.4 18062665.4 17279101.6 16166763.4 0 18998314.1 15993058.1 18300324.7 17800274.2 13414205.9 12617324.8 20185546 28226062 11998310 14088032.5 4577720.9 5937637.1 10626744.2 6133421.8 16256396.6 17324252.5 28383452.4 18661235 18874464.8 15473944.5 13676714.5 21041595.3 15311975.9 16137295.7 18999098.1 21232156.2 26273272.3 30741793.2 16450558.3 17511003.5 21680957.1 20280777.8 17936807.3 21216673.7 19364627.2 12346134.6 7694881.3 19822567.1 21198768.2 19892167.3 17695259.4 19180038.3 22323627.2 16149296 16457433.1 18110137.2 14489078.7 15743442.5 16832205.1 13561134.9 18211621.5 19196725.8 15951720 17319650 14599876.6 16911592.8 18173974.1 15958445.1 13570692 13558648.8 5188054.9 3572506.4 7981941.2 8756899.9 22149035.9 21241683.1 21479152.3 19667058.4 19352482.5 22656292.1 18576942.2 22224203.3 21111523.1 20425382.5 20210989.6 19551686.3 19772019.1 20164171.8 18217173.4 18191400.8 20548764.5 22301598.8 18291252.7 20208318.4 8998885 9112134.6 19776061 17245551.3 21420387 18036059.8 16502064.6 19974869.6 19614825 13098211 17191807.4 18456668.9 17575394.1 17364079 16272500.3 14791990.6 20260245.3 18159390.4 19852786.9 18450260.9 15923574.3 8857665.5 8106936.5 3767726.8 17060840.9 452.7039_22.2 - - - - - 452.7039 22.2 4 452.8181_138.9 0 181443 115859.7 80735.9 0 0 0 0 0 0 0 0 0 0 0 0 0 162207.6 0 126116.8 0 0 138648.6 0 0 188060.9 94448.4 161441.1 0 0 0 0 0 0 0 0 0 0 120678.3 0 0 0 0 0 0 0 0 0 112450 124561.1 255692.7 229683.6 0 143425.8 0 0 0 0 0 0 0 0 0 0 0 246383.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72052 111930.4 179041.4 147197.3 64273.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196860 0 0 0 0 0 176414.5 0 0 0 0 0 0 0 256814.6 0 0 0 0 0 0 0 0 187395.4 141195.5 77689.4 158984.1 87028.6 201336.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113238.7 0 0 0 0 0 0 0 141113.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147463.9 157302.6 0 174381.7 0 86603.6 92802.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213540 0 0 452.8181_138.9 - - - - - 452.8181 138.9 4 452.8337_25.4 0 996701.5 2036666.7 1688769.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1552520.3 0 1518513.1 0 0 0 0 612426.8 2110146.3 1954058.1 1928067.9 0 0 0 0 827607.7 1333635.4 0 0 0 0 2327997.6 0 0 0 0 1438341.5 0 0 0 0 1724726.4 2179405.1 1039081.5 1076933.7 1608781 1412390.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1407282.8 1775584.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024555.9 0 0 0 0 2192558 2174149.4 1572129.2 1286591 1704712.4 1879254.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2347043.8 0 0 915298.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516386 1308632.3 1165088.3 1134280.9 2094603.2 2386687.8 0 0 0 0 0 0 0 0 0 1631831.8 0 0 0 0 0 0 2370703.8 1159157.1 0 0 0 1823821.5 2840737.3 0 0 0 0 0 1085943.7 0 0 0 1206353.3 0 0 0 0 1130285.4 0 0 0 0 0 0 1116165.7 1305647.3 1936118.1 1312373.9 1723792 1946886.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1671584.4 1939256.2 0 0 0 0 0 0 474989.6 0 0 0 1654203.5 0 0 0 0 0 0 0 0 1380011 2179724.1 2070353.9 0 452.8337_25.4 - - - - - 452.8337 25.4 4 452.9228_26.2 24704542.4 864984 8981707.8 11146371.5 33511667.3 33774399.8 37505753 29095787.2 27658407 23695075 21282819.3 36257939.8 29692144.9 32324306.6 24150884.6 26500034.6 35340616.2 26951714.4 23757518.9 25637875.8 32183134 33632382.9 26038291.6 29515873.9 31639702.6 13687710.9 12014917.3 19893351.5 39172345.6 25091239.3 31401341.7 28634384.6 34616198.3 36007812.8 10085242.6 33018763.4 27843969.1 36763739.3 31151563.4 31453600.8 32476175.3 68732711.1 31978169.2 41558380.4 31970153.6 34004373.5 38878019.1 45669221.7 14680849.7 13517387.8 5596584.8 8068153.4 11916730.3 11809580.1 27505086.4 37365280 34293625.9 32881384.6 28962907.9 24549455.8 31220047.8 17893380.9 48410212.6 27037645 30294757.1 25379099.8 28888374.7 30079406.2 30314604.5 24336877 21588058.7 24114257.4 27924905.1 26696140.3 11619769.8 18083885.9 32880285.9 80227504.7 28995596.6 27735305.2 29928865.7 30924324.5 27296899.1 30491877 34679763.9 31362921.5 27817991.2 37793241.5 26057509.5 26767820.9 61499687.2 28502227 21005454.9 29760621.6 32804592.3 28404112.4 28664954.7 14966851 16981471.9 7528226.5 13334972.8 19281004.2 17633218.2 29805844.3 34292204.2 30875161.7 30125392.2 27651092 32359764.6 24029565.8 26059630.7 26011147.3 27836752.3 29972418.2 27288175.6 53781973.1 30407486.4 51854237.2 27873391.2 27346924 29394382.9 57782886.4 66103692.7 18975085 28825715.3 28186444.8 16312049.7 55216757.3 29943641.1 29327092.1 28443612.4 27554036.1 25195950.6 25947475.4 29317120.8 24328689.1 29582738.2 11083988.7 31211131.7 27074681.6 26772484.8 62086528.5 26323366.1 29042807.1 25216653 22616276.5 16141096.1 14187528.9 11968764.7 4873089.9 15081351.1 35220326.1 27714111 51079242.5 4587360.7 36768127.1 39898508.8 40252351.9 30654594.1 43204760.2 35189537.7 33145175.4 32479572.8 30007930 21931655.6 6542500.6 34840956 38289627.1 30879407.8 35757565.2 35219579.9 30570731.8 36157712.5 15757776 22182445.8 26628164 24782863.5 24537071.8 29221744.9 27872604.6 30067331.7 43798709 33732561 30217522.4 31608293.9 30571863 26400779.5 24538792.9 29704386.3 32738210.8 34087061.4 36293888.6 29419813.3 34379915.1 28993648.9 30870604.1 4011127.2 0 1890939.5 1871113.6 16506443.9 11583312.5 32320249.5 26501781.3 31562471.8 22457547.8 29134244.7 29262510.5 33668425.5 31150121.2 30147984.1 28937595.4 30151560.4 27467099.2 34460546.9 60033509.6 31705639.8 29494127.2 36011789.4 31124318 30362189.2 44859467.6 9510297.6 6220574.1 26325794.3 31314580.7 25044795.3 29860910.1 35054600.4 29839532.7 33207367.3 19503055.8 37148590.8 36505259.2 0 42884404.4 35890239.4 34048723.6 30412541.4 35581679.1 38197123.6 31638212.1 34565856 21080565 12685174.4 5489865.4 34226007.5 452.9228_26.2 - - - - - 452.9228 26.2 4 453.1348_47.7 308942.3 1753117.4 1160266.7 815996.6 1449257.8 636314 379837.4 910439.5 1775273.5 2063247.1 535583.5 1232208.4 250307.5 1830523.1 519356.1 1492482.3 1888826.1 1970580.3 3117563.9 1143489.7 1594584 987134.8 330691 1456063.4 297850.1 1070960 758514.1 4756830.3 953232.5 676080.1 1989297.3 988175.3 0 1466325.2 2998164.5 0 1552374 220603.3 2795994.7 217151 755510.8 1435878.7 696713.5 1209407.1 2079910.4 568776 2107382.7 2686570.6 1283420.8 1380157.2 1920731.2 1050098.7 0 322687.9 1662756.6 0 1145368.1 1135578.4 973929.5 705774.1 1988149.5 666946.6 0 1549949.2 1926470.5 389726 1399965 373825.8 1115662.4 0 818684.3 0 849126.3 1097637.9 877534.4 927281.2 0 611455.5 1333171.2 1039058.9 3862549.5 689824.1 72202.3 904218.1 2693672.6 1512744 2504133.8 0 954154.4 211093.5 2048928.4 3497338.7 3794359.7 1113305.3 1086971 1490832.5 2049022.4 716353.1 1249156.1 1780885.6 1570293 1110888.8 931114.7 577566.9 3901688 3491484.7 1075118 741855.7 0 719782.9 1451588.6 1481679.4 1687483.6 888861.1 1892207.3 361123.3 876118.3 81340.3 835512.8 1677954.7 1327983.8 167527.9 1419767.3 1154676.9 1557209.3 1441530.3 1280137.6 1062228.6 1226849.2 887366.9 3804572.3 814289 794668 2341563 3610178.9 846778.1 1033325.5 0 1614073.9 0 1738687.1 490735 1349507.8 291283.6 2308844.8 1032839.7 729075.5 1397146.3 1423903.8 1982381.6 1202197.2 1477919.7 3746269.6 547390 811083.9 586154.3 1614812.4 2756279.5 3253186.3 1002370 2863658.3 1296585.1 758749.9 709619.6 985410 1414424.2 470908.6 626480.9 824975.3 1242175.5 545900.4 992329.3 2552483.9 1055238 1455296.2 536690.8 775908.8 839605.2 629489.3 1073614.3 959417.6 1020566.2 546519 508554.9 2144991 1170212.5 1562411.3 1629869.3 595921.5 684948.5 1280040.9 910477.3 4938363.1 2171097.9 1198743 1012844 1747335.7 1590656.5 1916067.1 2190149.5 1057083.5 1502163.6 0 1312553.6 1002281.2 0 633920.6 1216203.8 1010548.6 658648.5 1342445.6 1105181.9 1123831.5 1090211.9 0 579169.7 1384407.4 3062122.5 879358.4 1051364.4 2431620.1 654954.8 1183518.1 1811668.2 1026136.4 917905 1477612.1 232930.7 286776.5 1714571.2 3205103.4 4182204.2 1104097.7 452043.8 0 820587.6 543143.5 1052158.6 1072410.3 1396716.1 0 1700285.5 2573210 2402226.6 1459210.8 3046392.1 393206.4 453.1348_47.7 C09417;C10260;C10289;C10617 Eupachlorin acetate;Gnetin A;epsilon-Viniferin;Sirodesmin H M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 453.1348 47.7 3;3;3;3 453.1482_60 0 0 0 0 0 79596.8 61796.6 0 235864 0 290879.7 0 0 123600.3 73710.8 62319 0 0 0 0 0 117882.3 69322.6 0 0 0 0 0 67815.9 237081.5 0 48364.7 108772.6 0 327560.7 168957.9 78220.3 0 126229 0 401424.8 142382.7 0 0 0 113192.9 179661.7 116132.9 0 0 0 0 0 0 0 0 45209.9 38627.5 0 0 0 0 0 75091.7 0 0 269345.4 0 0 0 94220.2 239585.4 116871.6 0 0 0 232177.8 277089.3 0 0 0 0 214136.9 0 59283.7 273057 58457.1 0 107032.8 0 257526.9 199364 7855.1 101364.7 0 0 0 0 0 0 0 0 0 0 102602.1 102501.3 0 0 178823.6 93231.7 0 0 0 0 112931.2 0 89437.8 0 0 65852.7 0 0 0 0 0 0 87555.3 71429 110326.1 69361.2 0 323396.6 166119.1 124422.1 0 359487.5 0 0 94336.4 154682.5 0 0 0 398406.3 100339.5 0 0 0 0 0 0 0 0 105182.7 0 0 0 0 0 0 68768.9 156271.2 0 0 195558.3 153863.2 0 88648.4 201528.5 0 0 0 91140 0 0 405987.7 0 74305.8 107624.1 0 0 0 295802 322267 82346.4 0 71688.2 112152.8 69231.7 0 110709.9 0 0 133977.7 85634.3 0 0 0 0 0 0 0 0 69432.5 50043.9 95769.5 116108.6 0 416880 0 91530.3 0 103905.6 0 0 199833.3 238297.7 60934.4 0 0 140329.5 326765.7 0 0 101766.1 153455.4 70134.3 0 151484.7 0 0 0 0 78702.4 0 133704.9 0 324840 0 62899.1 154975.7 0 0 0 0 0 0 453.1482_60 C00826 L-Arogenate;L-Arogenic acid;Pretyrosine 2M-H Unique NA 453.1482 60 4 453.1565_48.1 1572564.9 0 578104.2 715955.2 4614554.3 2208303 1326813.9 2915168.3 5332110.4 6087092.5 1992953.4 4083810.5 1278719 5499649.6 2170695.6 4678713.3 5548248.5 5287970 9302277.7 3388964 4812767.2 3004359 990540.7 4226935.5 1009034.2 370630.9 583842 6686222.2 2879677.8 1902445.7 5487033.6 2791006.6 592149.6 4490038.1 8829839 475706.4 4398254.8 950338.8 6422412.9 1098029.5 2576123.8 2912935.6 1104525.9 2384430.7 4184403.6 1566854.2 3931559.5 4890530 0 0 0 0 0 0 3996873.9 638759.3 3325878.3 3331703.2 2929142.4 1988242.9 5262230.4 2201985.1 536508.7 4510139.4 5591231.3 1660012.1 3607885.8 1186675 3104491.7 773789.1 2292479.8 591990.7 2517669.5 3260075 0 0 318918.7 2119936.5 3573793.9 2558753.1 9278554.7 2315431.9 859451.7 2706172.1 6839207.6 3374831.8 6386519.4 500658.3 2347057.9 721837 5230410.1 9385238.9 4205728.1 3392299.3 3045158.9 4303528.1 4060910.4 0 0 0 0 0 0 1605165.8 9556009.9 8501912.3 3260769.9 1744108.2 0 2119520.5 3865592 3980351.7 4066623.4 2041985.1 4324506.1 1462431.7 2474335.5 824558.6 1986803.5 3953791.6 3422540.2 904932.7 3767363.5 0 3890525.5 3738388.4 3739705.5 3133629.2 3799341.1 2370723.7 8416580.5 3273413.3 2380856 5452385.8 8261730.3 2439339.8 3128739.6 3108945.6 4126010 26311.5 4697086 1837669.3 3101134.1 1923442.2 5165462.9 3168776.3 331110.2 0 0 917686.6 941362.3 1156331.8 7506911.8 2034516.8 2018319.8 2063728.8 4273878 7566759.9 6114177.7 2999922.5 7718240.5 4085425.5 2376003.7 2300531.5 3109776.3 4035371.4 1635925.5 2011405.4 2591906.5 4502692.7 2154327.2 3321661.2 7002335.8 617976.9 1103612.7 1967661 2698926 2967096.3 2172582.5 3170359.8 2542473.7 3185525.2 1882748.7 1903862.6 5017009.9 3302161.7 4387301.4 4071240.7 1762904.9 2182736.5 3779392.3 2932349.7 12390564.6 5374381 3383448.1 2981542.3 1039640.5 1011713.6 753961.6 0 824730.5 0 1136929 5098271.8 3686678 1084873.6 2905518.5 3591823 3069542 2268526.2 3019890.1 2940348.3 1678434.3 2955369.2 833016.6 2382685.3 4152481.5 8660258.4 2030242.9 2793726.8 6427995.1 2101413.5 0 0 3642563.2 2918780.6 4145939.8 1246469.4 1203973.8 4112266.6 10341601.8 4422402 3415007.7 1393035.8 0 3032016.9 2170663 3984722.8 4541410.5 4804314.4 748360.5 5374512.4 6850310.6 0 795163.3 857313.1 1669239.3 453.1565_48.1 C20196 Salvinorin A M+Na-2H Unique NA 453.1565 48.1 2 453.2307_67.1 507352 168437.6 0 143697.2 386323.1 399604.3 0 403098 0 0 0 304546.9 0 180874.2 611976.6 212705.1 442967.5 416764.3 804262.3 0 0 211589.4 107294 452818.1 317478.5 0 150011.1 599095.7 262518 0 498459.5 738780.1 0 96991.9 0 0 0 232983.8 155158.3 0 0 236292.7 0 0 0 0 0 152182.6 0 150122.8 158075.6 325628.5 202561.3 190479.2 0 650591 200140.9 0 0 793979.7 301151.8 302672.1 577955.8 0 0 352762.1 331538.5 136228.2 270370.2 0 155477.5 0 0 87687.4 239092.9 593501.6 307124.3 158110.5 299756.5 0 367313.1 258896 709348.9 372638 283187.7 217703.4 0 386547.4 702483.9 67394.9 0 351202.6 0 95514.5 0 0 0 0 0 172418 215588 173224.7 165346.2 0 0 156909.8 331826.9 239681.6 259032.9 331170.6 368740.1 609629.6 437864.1 0 0 127353 0 508800.6 342478 176489.7 915324.4 0 0 0 129133 95543.5 0 0 158312 296927 187749.4 88331.4 0 416342.1 0 0 0 0 548694.4 375003 0 0 616140.2 180891.7 303431.2 362888.7 334485 0 300317.9 240741.8 224549.7 0 360298 456695.6 0 429730.3 101016.9 349243.5 188252.7 0 88669.4 358300.4 339119.7 0 802780.4 0 0 0 0 0 0 113749.3 188591.3 189161.2 0 292350.1 0 0 186538.7 177856.5 107875.9 383367.5 460879.9 165357.9 345821.6 0 0 0 207235.2 619728.1 0 0 612828.8 0 601406.4 0 0 0 258501.5 294409.6 0 0 271614.6 0 0 344262.1 420237.2 743616.6 300776.6 398867.1 0 0 748813.2 224900.6 0 178124.6 419368.2 262908.7 0 132197.5 305922.8 339892.5 234128.9 284795.2 0 454837.6 0 152008.1 105345.8 0 179336.8 0 145750.5 0 0 152311.5 733582.2 0 138186.9 552394.3 0 208519.7 272451.6 0 151672.7 0 292830.2 453.2307_67.1 C18700 Ametryn 2M-H Unique NA 453.2307 67.1 4 453.249_93.9 0 0 203821.5 262955 0 428558.4 541505.2 0 0 178169.7 0 336233.6 0 559876.3 503194.3 0 0 0 0 0 0 838658.9 243906.1 0 177039.3 229593.7 235457.1 0 840126.9 0 0 0 0 0 0 0 0 181127 1480685 0 0 423280.3 0 0 334625.9 495555.5 0 1345433.8 287714.5 282197.8 0 0 290738.9 365353.1 0 0 0 0 561943.2 1249945.3 0 0 422006.8 0 0 43325.3 0 0 599253.8 0 0 0 0 0 326847.7 333135.3 0 436.8 0 0 0 0 0 0 0 0 0 0 950430.1 0 0 0 0 0 0 0 0 0 0 0 0 144985.5 315121.2 336054.2 0 0 0 0 0 0 0 0 0 275142.8 0 0 594953.5 0 0 0 404079.5 0 0 0 765903.3 0 601694.8 0 0 0 249100.6 0 0 0 0 0 0 0 0 0 0 0 458527.2 0 376890.2 0 736396.7 0 0 0 339689.9 197224.3 0 0 0 0 590791.4 0 0 220546.7 0 0 0 0 93852.1 1077595.9 0 0 0 328640.8 0 0 0 0 0 0 0 0 0 0 0 769151.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450224.9 0 0 0 0 0 0 0 0 0 523958.2 249354.9 0 0 0 0 0 0 154106.2 948461.4 0 0 317558.4 0 88129.7 577268.9 229061.6 233142.9 0 0 669044.1 406403.9 0 1246943.3 0 1384261.2 295669.2 135446.9 0 798187.6 0 0 0 252863.7 0 0 0 249092.3 207354.1 0 0 453.249_93.9 C09180 Rhodojaponin IV M-H Unique NA 453.249 93.9 2 453.276_205.9 337042.7 104186.4 0 338760 0 0 0 118248.6 0 231110.9 0 0 57640.9 0 81093.1 124120.3 311522 0 99351.7 0 112527.8 0 0 0 0 71076.8 146393.5 260500.3 0 0 187254.9 0 0 74573.3 0 519136.8 24819.4 0 198276.2 0 0 117732.6 0 237596.9 383012 0 0 233464 331769.3 0 0 52284.6 0 113152.9 425288.9 0 0 0 184561.3 0 0 0 0 0 0 0 0 33089.5 31964.2 191893.9 0 292543.4 113002.3 23422.9 11269 232700.1 180089.8 0 0 191206.4 0 0 305178.1 0 55869.1 0 116721.6 0 0 341772.4 188735.7 0 0 0 0 493226.2 173614.8 0 489099.2 0 0 0 94265.4 0 0 0 0 103580.2 561568.5 0 194423.6 0 638359.5 151708.3 0 96508.3 334008.2 117778.6 0 0 0 0 0 151719.1 0 0 0 170344.7 0 198084.9 0 0 0 0 0 0 0 0 90796.1 311482.2 78060 0 0 0 0 0 0 105538.7 0 0 0 0 0 131498.2 614698.8 0 0 0 0 240074.9 217223.1 0 88367.5 162339.1 0 0 0 0 714553.5 0 106322.3 0 0 0 0 316506.4 117806 80309.5 172665.1 0 175889.3 0 77524.7 0 0 0 197433 297853.1 0 191008.4 0 183848.6 0 22070.4 48997.6 0 136710.8 115096.3 0 97067.6 0 149630.9 0 142218.5 0 0 67658.4 57659.4 0 0 228723.4 159704.3 0 0 43199.3 142099.7 0 239857.2 0 0 0 0 63427.1 0 202301.2 0 833001.9 94685.5 0 0 0 214622.7 0 0 268316.6 107161.7 0 0 0 0 269194.6 0 265096 367074.3 0 0 0 453.276_205.9 C07188 Verapamil M-H Unique InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N 453.276 205.9 3 453.2832_213.5 12851240.8 13899968.5 15099801.8 15248786.3 5851233.6 7059526.7 7037489.6 10956247.6 7634063.9 15550933.8 32275636.1 6939449.2 28817232.1 13540619.5 13015924.4 15614262.4 24476735 5438351 20590446.4 8228023.5 13289352.5 8577808.5 6860554.5 6860582.7 7217083.4 14489008.4 15207904.2 19928232.7 9082375.3 22934025.3 17924824.6 13844401.6 16778337.5 13395754 14621450.9 9846316 8694473.6 7970466.4 7491353.9 26431430 6582014.7 6713099.2 12225942.6 6319639.8 31747160.8 7819654.7 31527722.2 7541096.8 12133908.7 14346904.2 17447814 15343525.3 17943083.5 20028694.9 8304639.1 22626972.8 14528488.3 7763874.5 10043583.6 3749873.8 9002838.6 8458056 18504958.6 9003990.3 0 18249853.9 9027818.2 3937452.7 23575999.4 31956093 7645477.2 14754742.7 4846908.3 8081464.4 31846499.7 18972748.5 18366776.3 5400478.8 15486268.9 2481907.5 20107112.9 9005759.8 13739079.5 23734022.1 13749007.2 10638073.9 7265432.6 15587466.9 3420428.4 16713081.1 10642227 10649519.7 7509891.8 20741441.7 17694096.2 9857642.7 5279742.6 15468008 15009165.9 24584957.4 14672250.4 14981351 14777479.8 5842491.8 8298904.3 8684923.8 19257261.7 18668457.6 14696425.1 7302780 31941812 11414721.5 15568938.1 10005938.5 5160150 27900746.8 5857431.2 27061592.2 7275696.4 5777676.5 9882292.6 13269629.7 31355446.8 15796635.2 9530701.2 18411287.9 11598922.9 31744629.4 7851543.6 6317953.6 16869425.6 22206041.2 6579798.4 11798588.2 6115014.9 8575821.9 23099294.9 0 6022836.6 12030828.3 8708886 8860039.9 9647497.5 14137813.2 14828183.5 16893983 16947750.3 16575358.2 12907953.6 21505993 23429079.4 19236124.5 20892671.9 11796372.7 10663558.5 6165500.7 7231035.9 25972059.6 7533162.2 8495317.2 29496666.1 5344692.3 9685200.5 3606370 14974291.8 9282916.1 14169232.6 9914298.4 8810798.1 8076876.1 11196794.7 4597253.9 9916852.3 23094556.2 19405367.1 19369383 9914214.4 9234700.4 13442073.2 8054023.8 7841735.5 7391899.9 8567699.5 16727465.3 12372257.6 5382668.7 16857299.2 18634080 18875015.4 8692643.5 6982533.2 6199338.7 12093102.7 13257092 13800307.4 10095164.5 27092176.6 30265668 21877372.8 20914981.7 21947457.7 38509701.1 14512155.7 9094621.9 11021964.3 14445843.8 5876978.5 7914197.7 6133244.1 8207937.6 7290491.4 7835837.9 11442478.5 16252779.1 8121854.2 22444614.7 4635333.7 9798638.5 13124994.5 10719621.3 6429201.4 5635150 22419871.1 21738691 6457051.3 6446090.2 13484822.6 9067988.1 8804270.4 10260921.8 14552028.8 12361978.7 17756706.7 7690105.6 14760157 14145094.3 16099330.1 7897139.7 12121190.3 6327980.7 18052415.5 19683409.1 12026019 23666749.7 23844577.1 20098357.9 17181491.3 453.2832_213.5 - - - - - 453.2832 213.5 4 453.2841_84.1 3689629.3 478039.8 5350926.5 5712447.9 1889878.5 10292323.2 915295.8 30419298.8 1462349.1 0 0 392208 0 0 0 0 0 1482258.4 2846682.8 0 0 5557950.8 1447331.1 0 9330093.4 5038415.9 3783824.8 195789.8 4082611.8 0 0 52760340.6 0 0 0 0 732898.4 4758921.4 1839645.2 0 0 0 0 0 0 10755104.5 0 0 6011157.9 5339460.7 1160976.8 0 1667341.2 1635755.6 0 0 1903947.2 2846784.7 0 13674906.6 7443176.1 32951796.9 0 0 16286612.6 0 1279458.1 0 0 0 59205744.6 0 0 0 1240232.6 1431321.2 0 0 0 0 0 0 0 0 0 834160.6 0 0 35683895.1 0 8845413.7 0 9890711 0 0 0 0 794922.3 811528.8 0 1218925.7 8035093.1 7478762.6 234348 889644 754122.5 100920.8 142896.5 0 679760 56238.2 6240640.7 8205.3 1229950.5 86472.6 308135 136749.5 23221.2 1308434.6 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347044.1 2251345.3 2487318.8 1221081.5 2338167.5 1243285.8 474169.5 2791111.6 2501697 5854885.5 2516521.2 2111607.9 2152779.6 156060.2 1528797.7 0 0 0 3183347.4 965690.6 2019806.1 332523.1 1561776.7 3139210.5 793470.9 2594667 467056.1 3560573.9 2280520.8 1707538.3 2297749.9 121725.9 3077565.6 2005224.5 2072102.3 1505942.1 3261174.4 2309756.9 2995220.1 0 0 0 0 0 0 1889097.2 3742863.2 673806.1 1869498.5 1123954 1726885 1074535.1 2680100.1 1501429.6 3861015.4 1335419 1390445.2 783223.9 1081906.3 667461.3 0 2321838.2 3759330.8 1116923.2 0 0 0 2536431.3 1800604.2 1441708.6 746260 1507484.4 1660599.3 1258636.6 0 1187275.6 909240.1 0 1351769.8 678472.8 1670403 724738.5 1457066.3 1994430 2384228 8176479.5 0 0 0 1808966.5 454.9749_24.7 - - - - - 454.9749 24.7 4 454.9967_42.5 0 1152615.9 2473809.7 1048080.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764966.4 1338590.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3651132.2 2596683.9 1447276.6 2000157.3 1982182.3 2488481.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2036534.1 3343382.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373318.1 1421430.2 1956616.8 1477712.1 1725323.2 1577284.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1564404.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4168140.2 4459080.4 2234159.6 1664097.3 2804478 329928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3605429 1242367.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3413013.4 3541072.8 1754656.5 1804746.9 941083.9 1294577.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672347.7 1508274.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3476774.1 3007384.2 3100885.7 0 454.9967_42.5 C11319 35-Dinitrosalicylic acid 2M-H Unique NA 454.9967 42.5 4 455.1632_46.7 222717.5 0 885812.9 0 493229.1 741269.9 534874.1 507985.7 2113647.1 0 742052.3 1706828.9 579023.7 1444803.2 904022.7 631682.2 646617.6 624458 693540.3 239538.4 495471 916772.1 538203.3 943035.9 364040.8 0 0 422742.2 736958.7 800687.7 760631.2 483712.8 1291000.1 405871.2 2055295.4 898564.9 951809.4 347790.1 1521889 1045935.5 2107259.9 1925652.7 806737.6 203582.1 664607.6 776688.4 615189.5 1383710.1 0 0 0 0 0 0 1010885 501614.1 1362348.3 1260922.5 470197.1 293081.5 509764.3 1114941 0 1089747.7 618687.3 1106183.6 1328018.3 847682.3 475394.4 113605.1 932006 1398278 1867351.2 264576.9 0 0 1208032.4 1670046.2 735999 0 878751.6 222654 1071415.2 234584 1001918.3 1601413.5 910343.9 1229467.9 654643.7 161903.9 473768 1197367.6 374722.8 457805.8 277815.7 765331.9 491609.3 0 0 0 0 0 0 600273 671060.8 687127.6 446271 330611.6 1470390.6 865843.1 564988.1 710929 468257.6 804045 1239236.3 174324.8 1067421.2 636598.8 551236.5 527322.1 409697.1 533180 1393089.4 0 142305.5 240136.9 949894.4 1091721.4 1274240.8 950425.7 763481.4 1809362.3 2000584.5 859654.5 704465.3 1793947.8 537997.8 0 484799.1 1655776.7 1119656.4 197801 241718.4 1815138.5 1244033.1 372420.5 0 0 0 0 0 2262538.9 242704.3 1046516.7 1127808.8 303477.7 800493.9 957781.7 784808.1 534106.6 1334311 1561201.3 91867.1 122923.8 1855026.7 2087764.3 635059.5 861795.2 924586.7 599680.8 186914.3 531697 1118041 0 148270.8 1358577.1 220226.6 545758.6 730138.7 1091611.8 706971.7 1233894.9 889911.3 1391684.9 1094204.2 847000.1 1038201.5 649943.2 626452.1 303695.4 1292144.9 672347.8 468676.6 1142223.2 793842.8 1010652.3 362395.5 355408.6 0 0 48754.7 0 551665.1 469867.5 810696.3 888497.3 943476.9 847657.5 1816987 0 706212.1 563084.1 600137.6 296810.9 0 503298.7 1765762.3 889918.1 268012.8 813769.4 1379327.4 812166.9 0 0 383882.6 1578214.8 965241.3 0 918581.1 1057035.9 730506.9 1130176 378507.7 431925.2 0 661972.2 680394.8 2358272.2 0 890184.3 982244.3 594820.6 1435954 0 0 0 294512.7 455.1632_46.7 C14636;C18564 9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013;Glyphosate-isopropylammonium M+Cl;2M-H Multiple NA;NA 455.1632 46.7 4;4 455.2028_187.9 0 1864256.6 2008482.5 1968654.7 0 0 144073.9 0 0 0 1401856.8 0 0 0 0 0 0 0 1494649.9 0 0 0 0 1187238 0 2333691.3 2240675.8 719717.8 0 1444343.7 0 0 1141080.6 0 0 1180004.9 944367 0 0 0 0 0 0 0 0 0 0 0 2246810.1 2301125.5 2589551.6 2147498 2230488 2217024.4 0 0 0 0 0 0 0 936165.9 0 0 0 264933.1 0 0 0 0 1238969.1 0 0 0 2409739.5 2296226.5 0 0 0 0 831605.8 0 0 0 0 0 0 0 0 0 0 944230.7 0 0 0 0 0 1957897.3 1919247.4 2065160 2341424.1 2216541.9 2183142.3 0 0 0 0 0 409034.5 0 0 0 0 0 1082108.2 0 1352905 1604902.6 0 0 0 1491265.3 0 2287143.9 0 0 0 0 694797.1 0 0 701627.6 0 0 0 743657.2 0 0 0 0 0 0 0 0 0 0 2314071.7 2159998.7 1943400.1 2143442.7 2148792.1 1947860.9 0 1495520.4 0 0 0 0 0 0 0 0 609051.8 0 1727650.6 0 0 0 1078764 0 0 0 0 2039602.7 1857944.4 955497.3 737514.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197831.2 0 0 2382061.2 2357790.2 2019790.5 1997900.1 1961795.1 1861663.3 0 0 0 0 0 0 0 597798.2 0 0 105798.6 0 0 0 0 0 0 0 0 0 2197232.9 2013758.4 0 0 1488521.6 0 0 0 0 0 0 0 0 0 0 0 1038271.4 0 0 0 0 1790498.9 1767551.9 2048580.9 0 455.2028_187.9 C03019;C05730;C09058;C09075;C17029;C18436 Phorbol 13-butanoate;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;Ajugarin I;Clerodin;3-Deoxycaryoptinol;Nigakilactone C;Quassin;Tebuthiuron M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H Multiple NA;NA;NA;NA;NA;NA 455.2028 187.9 4;4;4;4;4;4 455.2211_172.7 645101.5 1042251.4 1159993.8 1203115.4 106571.1 175299.7 0 153770.8 0 0 0 144326.7 126362.3 125723.9 108804.1 75967.9 0 106102.8 203307.1 158354.2 0 0 0 0 97981 1243322.2 1283738.7 322715 92601.8 0 114939.3 157779.4 0 91676.6 283276.3 0 0 105741.8 0 158075.4 0 81722.7 106624.7 70669.3 0 118814.6 77721.8 89652.3 1065261.7 1093859 1176759.3 1167505.3 1362325.3 1213165 252358.7 446549.6 0 224160.5 147488.8 158342.1 310251.5 111169.1 460410.5 325135.8 331774.7 0 203989.4 14226.4 105133.2 32292.4 745580.8 223529.5 80225.6 108527.9 1303791.4 1323523.6 411851.2 109596.6 522818.9 274258 0 105746.3 80988.7 100895.5 0 21568.9 0 91045.2 406300.8 0 272536.4 0 323410.2 175707.1 0 250451.6 134755.9 1203651 1188810.2 1236145.1 1163615.1 1245994 1193361.5 86560.8 151705.9 125713.1 95696.2 581678.9 40202.1 190215.7 119449.8 136315.6 142706.7 139416.1 231059.1 0 177039 250394.7 323068.2 92701.7 250325.2 283352.9 122570.9 1166185.9 187113.9 937609.5 34864.7 93893.3 227531.1 118004.9 160004.5 137572.9 39387.9 382918 237174.7 163477.5 175178.6 0 94446.1 56782.9 236699.5 135271.4 0 175568.2 331533.4 914128 1527098.8 1556480.9 1314173.9 1139043.8 1503019.3 907736.3 254502.1 243887.6 108288.7 78174.7 0 330098.3 176158.7 169766.9 202487.3 100369.2 121447.6 144966 637368.9 81838.9 119189 136734.2 0 235625.7 230830.9 177028.2 164922.7 1317234.9 950226.4 149144.3 248797.2 283466.8 207078 130344.6 171203.8 68359.2 92993.9 166800.9 353265.4 155086.9 0 138456.8 434486.7 139970.3 168355.9 194941.3 93694.8 354793.3 148165.1 232759.6 1628040.6 1652927.1 1164102.2 1172317.6 1266532 1278583.9 0 0 125341 31417.1 86575 227710.4 305121.6 283318.3 60021.2 94074.3 183476 117326.2 478410.9 175042.5 165662.6 279802.3 157010.8 138947.8 14751.6 165268 1157814.6 1184431 235495.1 43192.7 44110.9 534114.9 128583.1 690649.8 89121.5 367758.9 279978.5 6495.5 0 254015 299786.5 110305.5 133098.9 62807.7 330025.1 0 0 1239399.9 1161857.9 1288573.8 917554.2 455.2211_172.7 C03630 Oleoylglycerone phosphate M+Na-2H Unique NA 455.2211 172.7 2 455.242_163.7 0 0 0 65448.5 49917.9 0 0 154047.8 0 128277.4 74991.5 67756.3 0 0 0 0 0 45925.9 111226.4 293483.4 0 0 0 0 0 0 0 78392.5 60031.3 72336.9 46120.5 0 0 0 69127.5 0 0 118083.8 63912.5 44861.4 208110.5 57895.4 0 0 0 0 0 0 0 0 0 0 0 0 53439.4 176657.8 0 0 0 0 108146.3 65669.9 220459.9 92117.3 134739.2 0 0 0 0 0 31643 0 0 0 0 0 0 0 18266.7 0 0 0 0 0 0 0 0 0 0 0 186498.2 0 140541.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91468.1 0 0 0 0 0 0 0 0 0 0 0 103027.8 54345.9 0 0 0 0 0 0 0 0 214716.7 53854.7 0 48499.4 0 0 0 0 0 0 35559.4 0 0 0 0 0 0 144977.6 0 0 0 0 0 141003.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110533.7 0 0 0 0 0 66682.7 56073.5 0 0 0 0 0 0 0 0 0 0 133300.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137815.8 0 0 0 0 0 0 0 0 48282.5 0 0 0 0 0 0 0 0 0 455.242_163.7 C09086 Diterpenoid EF-D;12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate M-H2O-H Unique NA 455.242 163.7 4 455.2469_69.3 1353374.7 1349179.9 784469.9 917741.8 705350.1 1567488.1 242851.6 824798.9 0 84648.3 953206.1 2983669 622410.1 240630.8 2713045.2 2997682.4 665566.1 428225.6 1121651.8 329549.7 1134733.8 0 146662.3 4350820.5 403305 733126.6 737258.3 845140.5 0 560380.8 628389.4 1592902.9 457187.2 1106754.3 540977.6 327565.3 4024800.3 511944 914453.8 711934.5 0 3008510.4 2408743.7 418598.7 0 1788702.1 2898611 709508.6 770463.8 849503.3 1431928.4 1329860.1 872290.1 877717.7 0 0 0 0 787173.1 3738854 933720.3 634130.6 0 324529.4 1163680.7 946575.8 528187.9 862015.9 812252.3 1278684.9 434050 1143262 1660003.6 946358 871455.9 970827 1510265.8 1901189.2 1724048.5 1618695 343344.2 1825354.5 769247.9 1032829.2 0 384275.2 310679 688154.2 3628285.6 1098267.1 619143.8 299515.2 344459.4 946546.5 976654 1728324.7 6224127 756429.1 733873.2 1201276.2 1119248.1 841591.1 513389.9 1963515.8 720928.6 989941.5 980543.3 903250.2 2164110.4 2106458.7 1098550.2 213866.2 1076935.8 170934.3 605408.8 25622.8 1997548.5 1834218.8 1079563.1 794025 0 1891324 322929.2 632195.2 340784.2 1175498.5 443288.2 321502 417255.3 1742311.7 1024016.5 3019278.2 4809807.2 317738.5 825167.4 3184069.4 931336.5 0 940083.5 2008936.8 530505.4 0 0 3720947.1 859465.6 1928881.4 1128449.8 1035544.6 1755892.9 1002035 748082.2 422318 0 800794.8 6432225 1032989.1 392027 1406347.2 1313230.6 161379 1170064.6 1675223.6 287367 954297.1 1038061.5 1952231.2 3428842.5 1214256.7 806640 454079.9 1085369.5 1677453.7 1112595.2 614238.9 283919.5 2294873.1 261119.3 157961.9 2160079.3 343313.8 858904.4 1118374.1 1302922.2 2005120 822076.4 1119993 0 1770035.1 2331475.1 952746.5 1638494.6 888240.3 0 831586.3 0 360398.8 714361.8 828206.8 901203 873368.9 410873.6 422938.4 0 115562.7 642921 0 2248027.3 4033206.8 2860138.5 596787.4 3105671.3 3346915.1 1222307 0 868235.3 1070044 3133430 1326064.1 102109.9 543099 1037289.9 2200307.3 478849.5 427699.4 361915.2 1627601.4 416204 950720.2 159582.3 996045 1042213.6 819298.5 638609.5 30221.6 0 909178.5 1197342.6 1587196.6 539892.7 3310740.2 1775238.7 0 952629.9 374842.6 384639.4 808311.9 1569593.4 455.2469_69.3 C01552;C09086;C12081;C16259;C17546 Amastatin;Diterpenoid EF-D;12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate;Soyasaponin II;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate;Akeboside Stf M-H2O-H;M-H2O-H;M-2H;M-H2O-H;M-2H Multiple NA;NA;InChIKey=IBZLICPLPYSFNZ-UHFFFAOYNA-N;NA;NA 455.2469 69.3 4;4;4;4;4 455.266_177 0 485250.7 565080.2 557063.5 446445.3 75639.2 0 0 0 124229.1 176261.4 108791.5 52355.7 380528.3 41954.7 0 37490.4 100247.3 173543.6 0 111247.2 69868.2 0 112866.5 186518.1 93269.4 149801.1 108241.5 61177.9 294083.6 93085.4 0 135379.2 186939.9 0 216452.5 133229.1 0 0 31176.1 93183.5 0 39657.2 78292 157435.1 505353 60247.4 90433.7 88679.4 178572 129718 15318.9 165549.1 198178.9 0 65888.1 0 167281.6 84833.6 0 115578.7 262366.4 514044.2 412897.2 32819.9 50659.2 392722.2 17502.4 97558.4 398099.6 128964.8 35692.8 48787.3 100015.8 252483.3 380600.8 239392.7 4367.9 63011.1 96622.6 183556.8 153373.1 92730.3 182433.8 0 0 40977 0 0 86928.4 142055.3 223963 0 86114 108938 136878.9 653983.5 264254.8 137427.3 102088.4 125140.1 34907.5 187646.6 43776.4 177103.3 0 312027 0 137578.1 70802.1 55181 120948.2 95729 132612.3 168069.1 0 658384.1 334371.9 282458.3 35285 0 278464.3 80937 300765.6 417524.8 359267.9 71554.6 91368.9 70351.3 6765.7 0 289898.2 235788.6 144553.6 227511.6 275108.7 19825.7 0 13001.5 153343.2 16790.9 0 0 11570.3 84814.5 87539.9 241721.8 396820.4 77758.6 0 110677.9 90963.7 380969.1 214867.6 94624.5 139325.2 94399.5 0 0 0 89099.6 91789 108542.3 66178.5 0 99831.2 0 113531.3 145734.3 128177.8 123756.3 0 0 163880.3 98126.6 77934 255924.4 0 99926.8 77458.9 101414.3 0 0 88134.4 67817.6 0 398550.1 62197.3 344782 74142.3 375770.8 123447 146371.1 81609.7 0 82085.5 723047 583736.3 127374.2 368157 338936.8 81128.3 0 87668.6 196178.6 85648.8 693753.3 0 150582.6 131235.5 0 32690.2 171298.7 112171.6 41773.4 0 221215.1 0 0 31960.2 85863.1 83618.7 124989.1 171870.8 0 0 0 82788.9 116873.6 351968.1 43694.8 0 0 108277.9 0 0 168737.3 107416.1 328037.2 159337.4 0 0 0 129620.8 133291.2 259259 0 455.266_177 - - - - - 455.266 177 4 455.2861_205.3 1981530.3 653950.7 662161 2144588.3 820269 358753 971226.1 191132.7 1819271.8 1524254.4 2254057.2 545236.6 845882.8 1388423.3 2035039 680373.4 668236.4 913120 2348701.6 1172706.4 1284490.4 3273825.2 680661 670469.6 697044.7 721171.6 553526.6 844979.2 525993.9 1625770.7 584950.3 0 1993862.3 454340.1 1232863.4 0 1448787.7 212769.5 608280.3 800651 1346344.1 338721.1 418673.1 867628.8 280065.4 76999.1 986203.4 362051.9 285221.3 456948.6 552439 344777.1 377994.7 292852.1 3511057.8 216370.3 0 484025 1126965.3 0 698212 2144085.9 442196.4 1242292.3 2470632 834482.1 0 703452 1147871.8 1161585.8 0 0 0 915300.7 340450.8 461284.3 227295.7 1507168 2905543.4 0 0 0 776497.4 457542 0 0 0 403246.2 0 2108244.9 2431472 0 0 832977.9 326022.8 350306.1 274942.4 473823.9 389545.5 413956.2 130725 40508.3 117767.3 1014526 0 892311.4 1171320.8 2216734.4 0 1333144.5 220275.3 0 2065620.3 139180.2 3408884.4 0 2253434.3 0 1749521.4 0 233095.9 2430531.6 0 287718.8 30329.3 2347255.2 676616.2 1496586.8 0 1574555.8 0 2738428.8 423158.3 360940.1 1822073.3 773437.4 1005911.1 0 0 1002235.4 0 0 555347.6 409991.7 0 1843014.3 109245.3 135495.2 237440.1 259061.9 1130128.9 1363656.6 0 1184207.2 1981015.9 199237.9 0 0 866789.3 2181687.7 499637.2 149184.4 0 0 0 266687.5 0 195278.9 0 0 1974388.8 1270176.9 345386.6 1093371.9 399127.8 1195134.1 1160776.2 0 382082.7 0 2604103.6 536165.5 0 0 360680.2 0 0 0 1109825.3 143708.1 905991.1 4640244.1 1629287.5 2249442.8 0 551562.1 242502.3 251609.8 0 1663344.9 325138 268625.3 0 0 0 106905.8 0 0 3188070.6 1101913 2051035 1219197 0 1788058.9 2497092.9 0 1156218 1693402.4 76076.3 0 0 1723270.8 145843 118339.3 0 237687.6 0 1514401.8 579360.6 972893 0 1292649.3 2440.8 0 0 2597343.6 0 0 0 0 3060.5 1951585.5 486186.6 299928.6 131911.4 96851.1 475148.3 455.2861_205.3 - - - - - 455.2861 205.3 4 455.2928_83.3 98886.3 0 81954.6 58263 54601.7 432084.5 39556.8 1423191.3 31099.7 0 0 11806.8 0 9463.9 16284.3 0 0 56739.4 11443.1 76614.9 32595.9 141912.1 44047.3 42573.4 594240.5 29997.1 23896.5 25139.9 255969.4 0 0 2288113.1 0 0 35426.3 0 12047.1 120990.2 70702.5 0 28667.7 0 4840.6 0 0 414268.6 0 228.3 66427.9 40752.1 0 0 0 0 0 0 63843.3 128999.4 0 617079.8 349945.3 1477680.3 0 0 735917 0 29706.8 0 0 0 2743508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1622111 0 406563.1 0 463044.2 0 0 0 0 0 0 0 23360.2 163002.9 153057.4 5084.8 13116.1 32662.4 0 0 0 26037.9 0 70991.7 0 94903.6 0 0 84368 208601.3 42026.4 1139922.5 367602.2 0 0 501117.4 0 0 114012.9 0 245255.1 13744.4 0 0 78374.8 281818.8 45289.8 0 0 6304 1048568.5 0 92116.7 8502.1 264603 0 93522.4 0 365659.4 101863.6 36225.4 86520.3 75517.2 0 1599931.1 0 0 28276.7 147381.1 0 0 0 0 150104.3 36274.6 0 0 125177.3 0 15171 0 92594.7 372099.9 227055.9 0 25488.9 370584.4 0 120693.6 0 0 0 0 0 9635.5 0 0 0 0 66059.5 0 252658.9 31956.6 0 2238002.7 284145.1 0 0 0 52637 0 0 40596.8 50309.7 0 63981.7 26579.2 40416.9 34629.9 57865.7 26480.8 51097.7 0 26367 3364490.2 48988.7 28730.3 26898.4 27172 39702.6 97959.2 34234.3 0 60650.9 35745.6 56923 0 43793 0 32318.7 26271.6 0 27196.5 0 182345.7 0 75594.8 26647.3 690787.9 41686.7 27461.1 108866.4 118146.7 0 78739.2 43868.5 318477.3 30006.3 61480.4 455.2928_83.3 - - - - - 455.2928 83.3 4 455.2939_294.6 1111307.7 426387.2 858412.2 999204.8 183570.9 1001353.7 215664 711584.5 182858.1 72251.1 0 763791.7 624665.7 424671.7 66093.9 230092.3 174312.9 558954.9 287235.1 346002.1 1202108 208749.8 305127.6 956704.6 1178167.1 397937 154794.7 248836.9 662781.6 0 37220.3 433963.9 0 0 490427.2 0 452033.7 328189.4 89966.9 158113.1 401565.7 429078.3 246610 221721 44151.6 245928.6 318759.4 288450.2 33080.7 538599 264580 194993.6 802317 269606.6 154166.1 390884.5 357125.5 357751.3 1085739.6 1122440.3 1178112.5 1286135.4 199408 264456.5 799937.9 472224.5 611720.6 274485.2 120834.8 535035.8 793484.8 182531.1 107856.7 360988.3 383456.3 351245.4 97588.6 122104.3 314216.1 232264 0 355531.4 196753.8 225231.1 50979.8 99106.4 447269.2 319424.7 593555.8 492152.9 507698.5 248090 429575.6 317421.6 482699.3 197665 303914.5 131100.5 574955.7 826895.6 261828.2 314456.4 426871.6 295454.8 177442.8 354995.1 330834.1 301935.5 228418.4 331289 390992.2 177915.7 638596 290824.2 450198.7 192213 285775.4 2249564 250092.7 383790.3 433085.8 240072.9 416714.1 235841 781840.5 540568.2 951754.3 434732.4 365743.3 369673.1 377822 203004.6 352606.6 256281.3 285168.3 198773.9 223462.6 868696.6 603654.4 430241.9 191088.8 365720.1 569771.3 412575.2 120981.8 473934.5 294377.2 297567.9 190633.6 198537.3 410549.7 432013.7 200568.2 315674.2 737516.6 215440.9 167572.8 155064 224817.1 152866.2 247459.4 183968.6 282295.5 523615.1 75939.7 640543.9 128494.8 344909.3 628218 93706.5 1320332.2 848618.8 460019.6 238684.5 892763.9 291829.2 223893 124758.2 729088 175258 0 106258.1 225809.3 621653 1115949.7 242031.2 0 803161.2 492663 300662.7 187207.5 139025.8 570720.6 415737.1 0 704744.4 1768512.2 501020.8 448127.1 83060.8 194246.6 460315.5 0 0 241042.9 151596.5 111560.4 39933.2 206187.8 114962 421418.4 505696.5 746230 609130.2 1303092.8 169553.5 359796 1231578.7 248879.7 544119.4 1079957.9 341194.3 77689.8 279056.6 0 125106.2 584546.8 146557.1 194930.5 175219.7 1357670.4 751231.6 139591 0 966239.8 590583.7 769644.4 732015 602845.3 255075.4 252244.4 70086 705622.3 166424.2 571228.5 373712.7 358764.7 455.2939_294.6 - - - - - 455.2939 294.6 4 455.3161_156.4 18502.6 0 16665.1 11020.7 69064.7 344284.2 63647 175416.9 551437.6 0 0 1722292.4 68218.8 46933.5 0 1031239.3 101643.5 164914.8 0 123187.2 77134.3 1839871.1 40275.1 521646 539249.1 0 5588.7 0 1705363.4 0 0 172365.9 0 27648.7 261803.5 0 565563.2 481433.7 120955.7 192596.4 414292.9 1972438.6 0 92043.5 0 369791.9 1358265.1 99378.5 0 0 0 0 0 0 228909.2 0 0 0 30205.8 199827.8 318490.2 455111.6 0 201394.7 326781.8 252748 14235.1 164681.8 34633 0 408812.2 2837721.4 1218779.9 707625.3 22765.5 0 2447401.4 1072768.3 0 0 0 0 256607 0 0 0 0 236684.9 219874.2 0 0 0 0 623083.7 0 0 560140.5 0 0 0 9418.9 35574.6 29395.9 194987.5 0 0 149374.6 214500.3 0 87219.2 85847.6 0 90550.4 347137.1 115829.8 0 310028.3 1277330.7 258185.4 128336.5 336935.9 1612610.1 107614.7 55962.9 2320618.3 35312.5 0 65286.8 0 0 54997 1621531.6 89555.6 23637.6 82727.5 2169178.7 85473.8 0 42003.2 6252.1 1963.2 34266.4 317582.9 67833.7 27193.2 87355.7 16683.8 62081.2 40137.6 8120 24654.7 0 0 0 433938.3 0 0 175276.2 29525.6 36251.5 100273.8 1278527.6 75584.4 179126.7 0 0 52000.7 496204.9 0 3939.9 165238.2 102379 910778.5 4695 21366.3 2158038.8 69684.5 21874.4 66100.7 1429190.6 0 0 469983.2 1199886.2 0 527261.6 0 120675.2 31778.6 0 940246.3 375286.4 441535.1 0 0 20417 61662.2 225421.8 63913.8 66226 52904.8 59791.4 88484.8 0 163643.7 85999.1 83880 169627.4 84725.6 87737 1270007.4 1299927.3 546934.9 139628.9 222093.2 0 80180.6 0 184666.8 148386.2 151734.2 61473.9 58139.8 67948.5 0 85583.4 78505.3 241620.6 0 2838620.5 0 2764214.8 235109.1 0 0 0 189592.1 114030 177131.3 190750.7 95167.8 215992.3 164044.8 61653.3 0 87262 91156.7 455.3161_156.4 C16891 Callystatin A M-H Unique NA 455.3161 156.4 3 455.3312_221.1 295922.4 0 977666.6 883292.3 300973 638207 0 890643.7 0 0 0 0 0 1326138.2 0 0 0 166427.1 546866.7 2442561.1 0 245043.5 0 0 205097.2 366158.8 0 311525.6 216837.1 537000 0 1252831 175631 0 2806421.5 0 0 568592.3 339982.6 667568 0 0 0 0 0 616864.2 0 304345.9 0 0 0 0 0 0 372339.8 496227.8 2627515.4 3140479.8 209613.7 795679.9 236892.7 1289441.4 356503.3 326469.6 343957.2 248969 353324.7 0 205112.9 0 1266866.6 0 216371.8 0 470715.3 0 0 343064.7 0 1196096.1 0 1232586 233731.8 447630.6 0 319901 0 96426.4 0 0 1550430.6 0 1505510.6 0 589272.8 0 0 0 0 0 0 0 0 497341.9 0 0 0 0 0 0 0 0 0 0 0 0 456839.5 0 0 0 0 0 0 0 0 0 0 1000121.3 0 1603428.8 0 0 0 1413703.3 0 0 0 0 0 0 0 0 0 1336399.6 0 0 0 0 0 0 0 0 0 0 0 459187.2 0 0 0 0 797712.5 0 0 0 0 1607847.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761091.8 0 0 201806 0 0 0 0 656996.2 0 0 454939.5 0 0 0 0 0 0 0 0 0 0 0 754367.6 0 0 0 545495 0 0 0 0 0 0 0 1107683.5 0 0 0 0 0 0 0 0 766039.4 0 0 0 0 0 0 0 344684.7 0 0 0 931613.7 0 0 307045.9 0 0 0 0 0 0 455.3312_221.1 C05425;C05444;C05454 3beta5alpha6beta-Cholestanetriol;Cholestane-3beta-5alpha6beta-triol;3alpha7alpha26-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha26-triol;3alpha7alpha12alpha-Trihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha-triol;3alpha7alpha12alpha-Trihydroxycoprostane M+Cl;M+Cl;M+Cl Multiple InChIKey=YMMFNKXZULYSOQ-RUXQDQFYSA-N;InChIKey=OQIJRBFRXGIHMI-KZQGXEQDSA-N;InChIKey=RIVQQZVHIVNQFH-XJZYBRFWSA-N 455.3312 221.1 4;4;4 455.4106_224.3 1464936.3 573378.7 1542982 1564143.7 1764659.4 1309974.5 281159.3 745152.2 1884839 21885123.3 5633444.4 1221393.3 1846900 683253.5 1101685.3 1181974.4 1240854 2962459 6317684.3 7497601.5 15955220.4 2417825.6 555635 691480.2 3479801.9 1481892.7 1381301.8 3991907.5 2874084.9 3769882.5 2019594.8 1168367.4 6223107.9 2111605.7 1195416.6 1749920.9 2368405 2759261.3 334860.8 4314239.1 0 2092294.6 6601987.6 2252054.5 4026402.2 510261.2 2151999 819793.7 1130963.2 1008097.4 537480.6 0 2258306.3 2072683.4 3654271.6 3046328.6 10498369.5 7016454.8 0 3894583.5 7354143.3 10326678 2038041.9 2033162.6 7639311.2 2856575.3 350647.8 0 4073195.4 5052791.6 9944484 5061872.5 0 1358891.8 1218390.2 1345201 0 0 3485602.6 5894791.8 1117153.2 438869.4 5679990 0 0 0 476424.4 0 1724939.3 404142.1 0 612748.8 1516736.8 361970.8 1871532.9 2072424.5 12664657.4 602819.5 376530.5 0 0 854622.4 860585.3 0 8013163.4 0 3718772.3 2218856.5 8603585.2 7517945.8 253889 802979 3278649.6 142757.5 8338580.2 0 8535590.1 613113.8 4341490.6 2725703.8 0 4404681.5 1966038.3 784751.5 4379251.7 9546257.8 2299047.2 0 98183.5 239701.1 0 14251284.7 4904409.7 3366157.3 997385.5 0 259480.1 0 1743629.3 3027407 0 3309191.8 0 0 571883.3 4265402.9 1490608.3 1441458.9 0 327542.2 928846.7 879282.8 206327.1 0 5259880.3 106285.5 1611652.4 681678.5 652744.1 7607611.8 606465.9 0 446126.2 7290924.7 2550316.8 9696575 4357142 6621380.7 2515316.1 663170.4 1341456.2 0 0 1151791.1 1024002.1 1495040.2 9783212.1 0 9293510.8 2484645.3 4054264.8 0 343610 2600127.6 6120415.5 2136217.1 594979 607154.3 0 6487630.4 0 692361.3 2071452 7300955 9119956.7 0 2387555.9 2619513.6 0 0 630032.2 599991.3 6680722.2 5300096.1 0 884421.6 3987260.6 235159.1 2855245.5 1530696.8 1928751.9 5303703.3 2943633.9 0 2240200.5 1091367.8 12140134.4 1349359.5 2128457.4 1391797.2 3801167.6 2178865.6 505857.2 342830.8 6658274.5 1832836.4 0 207539.2 9380911.5 1162908.3 4370722.9 5649448.5 1442230.1 6509437.4 0 1468627.2 0 2001589.4 1608518.2 3322945.8 0 5386040.5 0 683676.6 1506433.5 2257468.1 5586132.1 455.4106_224.3 C06424 Tetradecanoic acid;Tetradecanoate;Myristic acid 2M-H Unique InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N 455.4106 224.3 2 455.6127_60.4 656606.4 308831.5 148737.6 152830.8 328060.7 132978.2 935272.2 630485.7 139410.8 0 533871.9 555549 0 0 180027.7 499846.8 363422.4 108368.5 158453.4 132748 98421.6 759080.9 882801.4 702619.3 89906.9 0 0 690163.6 377429.1 108335.9 452991.3 474663.1 88463.6 510571.1 0 76437.8 105494.8 532419.3 1352815.2 111698.7 457961.5 133571.4 151634.2 426074.9 194104.6 698310.5 505105.7 147370.3 244263 187169.4 0 0 0 0 286397.7 38944.7 81455.8 74233.3 363001.9 200651.5 260161.7 842509.2 205048.7 521907.9 435634.3 689306.6 128814.4 468280.2 28869.3 196819.8 600800.5 218931.4 526460.8 85073 0 0 1157905.9 717827.9 64048.3 85089 0 863875.4 115955.4 276205.2 272179.8 456919.5 0 646574.4 436642.6 250014.6 1198205.6 0 435881.8 297177.8 0 661872.9 161272.7 0 0 0 0 0 69877.5 682480.6 422648.9 648008.8 65585.1 49239.6 36528.8 168737.4 143365.3 1051367.6 0 339354.6 0 313487.1 0 1097966.1 678889.4 0 918117.4 442834.3 0 107683.9 62987.2 0 415225.3 399106.5 380359.4 320280.7 408712.9 388236.2 0 910246.1 0 457830.6 655372 0 962678.5 285516.5 430315 93759.2 535898.1 135968.5 158453.4 66450.5 132330.4 338209.2 178987.3 412734.4 341015.4 419641.8 444673.2 52441.7 858983.7 732757.3 345478.6 627443.9 522153.6 0 55241.5 103340.6 190915 254850.2 266469.9 0 53921.7 0 1006458.8 1027785.5 418549.7 934927.6 129538.2 406053.6 419897.8 74307 248218 67184.2 0 21522.3 107509.3 0 193389.5 41439.5 1104337.2 312017.3 202607.4 236176.5 80803.6 656443.7 563154.6 473903.2 761355.2 150929 17205.3 306136.7 587452.5 644077.2 367157.3 56086.5 212106.5 366556.6 392090.4 554261.1 509360.1 924769.6 606235.8 96795.8 494984.2 690977.8 403276.6 405796.5 436574.1 312308.1 59185.7 287741.6 122773.2 35460.3 0 0 169703.1 0 0 0 163314.2 170622.4 676418.7 294266.6 117804.2 0 0 0 304654.2 0 0 0 629391.3 172739.8 145252.4 0 716559.1 0 466983.9 468349.3 620194.3 1093344.6 846588.8 455.6127_60.4 - - - - - 455.6127 60.4 4 455.8595_144.4 272649.2 0 0 0 114849.6 115967.8 27645.5 205045.4 91648.1 26576 233279.5 90654.6 191655.2 154488.3 145155.2 246588.8 246354.6 109268.7 200431.1 124615.4 111107.2 77551.8 310924.8 164569.2 154804.7 0 0 166215.1 151062.8 104430.5 112789 146040.9 174170.5 154968.8 159621 308829.3 291787.4 134494.7 171929.3 238756.3 126868.7 158662.4 48886.4 268052.7 148129.3 145922.1 74425.5 258904.1 0 0 0 0 0 0 40921.7 94378.7 64963.4 129122.5 244899.6 177277.3 211987.2 152748.7 142193.5 91753.4 176483 195506.9 333881.3 70415.3 308194.1 115952.4 119908.2 86711.3 142037.1 179370.7 0 0 158523.4 83730.9 63648.4 190414.8 129713.8 126025.1 184745 193204.5 103093.8 227987 214850.7 61542.6 174003.1 260738.3 46123.1 293671.9 137827.3 195246.2 230427.5 237545.1 232862.4 0 0 0 0 0 0 121959.3 66023.8 174381.8 55623.6 175250.9 180523 183818.5 201602.8 174603 141973.7 371354 90050.6 243184.9 104656.1 125602.8 320376.7 67604.6 107918.1 83598.6 201926.7 0 83104.1 190467.9 157849.8 136111 276166.2 76780.4 89187.8 104492.1 195034.9 280878.8 390426.1 116405.1 109885.3 129029.7 118581.4 186957.2 152324.2 152137.3 201654.3 160388.4 207769.7 151504 0 0 0 0 0 0 180216.8 56941.1 135723.2 66792.7 157340.9 143073.7 91438.3 56740.1 189639 55220.6 239844.7 237565.7 327929 272975 145468.7 167899.4 181911.3 316657.8 159852.3 284638.7 121953.1 0 0 79345.8 147140.2 155938.1 146856.2 41814.4 217387.7 177683.1 182384.8 112053.7 199853.9 271978.6 267940.6 271380.6 103097.5 110882.6 65492 168049.3 70105.5 133385.3 145807.8 241930.8 0 0 0 0 0 0 189016.9 150290.4 289171.5 116511 127431.4 131425.9 271325 58780 97977.4 112419.5 109513.5 141109.5 236855.9 150034.4 100442.7 205959.1 121406.6 139814.1 48112.5 116136 0 0 112228.6 140775 235184.8 139324.5 320828.2 282734.6 342554.9 124529.9 88810.1 160327.8 178481.9 237558.6 253549.7 117522.2 64364.7 54116 161331.9 261715.7 106869.2 0 0 0 245993.6 455.8595_144.4 - - - - - 455.8595 144.4 4 455.9013_31.9 0 9870972.5 6054728.4 6188962.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5208204.9 4239719.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5552908 5086546.6 5580848.6 5978093.5 3315047.1 3136658.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4770871.5 3225784.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7504901.1 4560687 5750957.3 5722723.9 2938018.8 3821981.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6218814.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6594815.5 4714589.6 3947518.7 5188419.6 4214554.4 3064218.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4664467.7 4507153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8195339.1 6066108.1 5423296.3 5370659.9 4051133.8 3886602.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3915693.1 3017956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7256487.4 5639914.8 6769673.4 0 455.9013_31.9 - - - - - 455.9013 31.9 4 456.2052_185.3 0 557768.1 448536.9 455469.8 0 0 0 0 0 0 333829.8 0 0 0 0 0 0 0 274943 0 0 0 0 283773.6 0 379341.3 564416.8 0 0 0 0 0 245163.5 0 72097.8 424688.2 192302.3 0 0 0 0 0 0 0 0 63290.9 0 0 533994.6 461086 625982.4 467450.5 496653.9 492160.9 0 0 0 0 0 0 0 95020 0 0 0 0 0 0 0 0 0 0 0 0 500973.7 510671.2 0 0 0 0 665811.7 0 0 0 0 0 26675.8 0 0 0 0 297438.5 0 0 0 0 0 378071.8 363592 458907.9 502989.8 505535.6 496132.9 0 0 0 0 0 0 0 0 0 0 0 159512.3 0 269541.2 512642.8 0 0 0 463031.9 0 498832.1 0 0 0 0 69715 0 0 200198.4 0 0 0 65356 0 0 0 0 0 0 0 0 0 0 466223.9 427932.6 391778 390330.4 313551.7 241305.6 0 791889.6 0 0 0 0 0 0 0 0 0 0 218150.3 0 0 0 452541.6 0 0 0 0 395639.8 401163.4 126294.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485671.8 337802 359599.9 384783.2 315921.1 309067.5 0 0 0 0 0 0 0 442317.7 0 0 0 0 0 0 0 0 0 0 0 0 384105.4 350263.6 0 0 865954.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273364.8 165443.2 304348.3 0 456.2052_185.3 - - - - - 456.2052 185.3 4 456.2238_168.4 107074.9 169311.3 521525 281456.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161124.2 263235.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177088.6 195139.9 293337.6 273511.6 320627 323469.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307460.4 341992.9 0 0 74458.1 0 0 0 0 0 0 0 0 0 85113.2 0 0 0 0 0 0 0 1211.1 252650.9 245330.8 273063.4 263679.7 306422 305908.7 0 0 0 0 0 0 40193.5 0 0 0 0 0 66978.1 94898.1 0 145124 0 0 0 0 292725.3 0 226382 0 0 0 0 0 93435.1 0 0 0 171767.5 0 0 0 0 0 0 0 0 89647 203837.9 357391.1 385219.6 414300.2 201986.1 367323.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25368.4 0 0 0 0 0 0 204258.3 120651.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303872.3 444453.4 217657 276994.2 296817.4 269197.1 0 0 0 0 0 0 80806.8 0 0 0 0 0 97236.4 0 116009.5 0 0 0 0 0 308185.9 272174.8 0 27342.1 0 21659.2 357382.3 0 0 194311.3 0 0 0 0 0 199085.5 0 0 0 0 0 253907.5 358266.5 378039.6 313078.9 456.2238_168.4 C01626 Vindoline M_[-0] Unique NA 456.2238 168.4 2 456.2265_102.2 0 0 42901.8 62532.4 0 566047.8 0 0 149488.5 0 0 0 0 0 0 0 0 109479.8 354654.2 0 94057.6 210013.8 0 0 0 96205.7 34154.9 177847.2 324679.7 0 0 0 208199.5 0 0 185525.5 79435.1 165263.7 0 83275.7 0 307446 299702.1 0 224461.8 382410.4 0 0 75821.9 36993.6 0 23763 112558.8 91694.8 145396.6 0 0 209040.6 0 75865.1 0 0 0 0 0 303633.5 0 0 0 0 0 336165.5 177912.1 595389.1 254781.9 95351.9 171705.8 0 100660 0 171060.6 0 0 0 0 0 0 0 174476.2 0 0 0 0 96208.1 0 0 182986.2 91091.5 128117.7 0 0 103695.5 83556.2 0 0 0 0 355752.7 0 65302.7 0 0 133164.5 0 0 259694.7 287113.9 0 146636 47272.5 0 0 0 107361.2 0 148062.2 0 0 0 0 0 335997 383090.5 0 0 214951.4 0 0 0 0 0 439192.6 0 0 84769.4 223949 39556.6 102661.1 0 87036.6 77359.1 0 31974.9 0 0 0 217234.8 0 0 190183.5 173841 0 0 66520.7 86642.8 704627.6 103800.2 41256.4 212115.7 77117.5 0 207066.2 0 76226.4 62374.6 0 0 0 353316.9 0 425259.2 77620.7 0 228654.3 0 0 289526.3 197631.7 104263.3 217247.6 0 0 273646.1 188373.1 314755.6 0 125265.9 72296.2 33337.4 0 161737.6 196267.5 270685.9 149327.7 0 0 0 0 107216.7 0 0 0 332761.1 0 25704 0 82280 404378.7 0 0 192083.7 243790 125139 157023.1 0 82895.8 0 90432.5 0 0 426776.2 304618.4 0 0 0 111933.6 0 138949.8 0 0 0 0 0 304172.6 60940.3 0 0 456.2265_102.2 - - - - - 456.2265 102.2 4 456.2403_180.7 0 0 0 0 0 0 87889.2 0 0 0 337111 0 54132.8 0 125947.7 0 0 47120.6 40204.9 0 45330.8 124104.6 0 0 0 0 0 0 0 0 0 0 0 84189.2 0 0 162329.6 0 0 52175.2 0 444528.8 114131.8 0 106673.7 311606.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67563.1 0 82335.4 0 0 0 0 0 0 88692.2 0 159512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104605 0 128977.7 0 0 0 0 0 0 0 0 0 0 59188.3 47320.4 0 0 0 0 0 145604.6 72521.2 77758.4 84087.7 0 0 130436.4 121734.6 0 453781.6 40329.8 0 0 0 73052.1 0 95418.5 0 0 0 0 0 0 0 109494.4 0 62613.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250728.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78489.3 0 0 0 0 0 88253.3 73152.9 80242.5 0 0 0 0 0 0 0 0 0 0 0 0 0 96570.2 0 0 0 212012.4 0 0 0 119581.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.2403_180.7 - - - - - 456.2403 180.7 4 456.2508_68.6 403579.2 191598.6 117949.2 123038 0 382596.7 0 482195.2 0 0 137813.3 889241.8 97013.9 0 762242.6 822233.9 108617.3 30384.7 133399.2 0 366660.7 0 0 1073988.9 0 94262.3 106415.3 139519.6 0 114775.8 92935.4 359444.3 0 279264.8 0 202611 1137503.5 0 168038.5 127115.8 0 618688.3 684223.9 0 0 267742 672224.9 89430.6 57503.5 64530.5 244991.9 353645.2 247409.9 301251.3 0 0 0 0 91104.5 976306.8 229950.4 0 0 0 0 170328.6 0 178582.1 114143.9 363045.6 0 90459.9 477349.2 163337.1 172151.1 105833.4 541673.4 607480.1 493253.1 304819.9 0 414612 0 224882 0 0 0 111504.2 941607.6 266740.1 0 0 0 207357.8 177921.7 455625.1 1593679.1 81445.5 61903.7 204684.5 215716.4 16694.2 36185.7 268835.7 167617.9 0 145285.7 138873.9 717430.7 526841.1 297428.5 0 125140 0 58183.7 0 619094.1 519125 164537.5 15155.3 0 415471 34544.3 52549.5 0 164800.3 0 87531.5 0 401913.6 167864.3 680786 1400574.4 0 0 807513.9 208523.1 0 238045.3 660518.9 87455.2 0 0 893492.5 116050 700658.3 155840.7 331938.3 363420.4 221043.8 166271.3 73729.4 0 182613.9 1783016.5 236173.6 0 327987.8 244414.9 0 302107.6 387943.3 0 190297.2 0 528325.3 893252.2 270523.5 157322.3 78410 221099.2 381587.7 190212.2 79744.7 0 582635 0 0 531765.7 0 66191.9 209388.6 309301.3 541160.9 0 222429 0 486658.3 720169.5 332974.9 430702.5 248461.8 0 124205.8 0 58372 179479.1 159353.9 206060.7 238485.2 67148.8 51101.6 0 0 0 0 659356.8 651356.2 993470.9 0 932692.7 1018475.5 453713 0 230735.5 313395.3 982371 361910.8 43063.9 17844.6 264502 571539.9 38299.3 31373.6 0 313139.8 140562.4 184290.9 0 230439.7 134512.3 116543.3 68137.9 0 0 184270 364837.9 371614.5 0 822949.3 423882.3 0 163854.6 9545.8 60517.3 122129.3 336838.8 456.2508_68.6 C08713 Talatizamine M+Cl Unique NA 456.2508 68.6 4 456.2574_174.1 168341.4 0 92113.6 125925.6 162442.3 493448.8 216197.2 0 328966.8 586657.3 341513.4 121668.8 76794.9 14264.1 79732.4 10279.3 100128 311873.3 559083.1 152829.9 415130.9 393276.4 403067.5 69023.5 223226.1 203616.2 0 409980.1 399682.6 0 115774.6 93879.2 653503.7 219490.7 451731.3 386308.7 387211.7 240828.1 123482.6 246896.9 77598.1 418079.1 485384.8 435374.9 577832.9 376968.6 47029 146957.2 19558.6 6002.8 3242.2 22810.5 46210.5 105099.5 505621.5 399979.3 226901.5 292052.3 0 102401.2 506063 497258.6 0 454055.7 309061.7 705679.4 0 196857.8 0 231473.7 0 784270.4 148984.8 479527.1 144001.4 124344.7 371295.1 106038.7 228665.9 171745.4 136891.6 68330.3 280779.6 0 119510.6 85563.2 367061.2 0 347666.1 159208.8 256947.2 64257.3 99061.7 0 94282.8 300433.9 376576.5 124553.7 125138.7 22484.3 0 75094.5 51210.9 205180.8 214526.8 0 148931.4 408593.2 140517.9 394680.9 293282 140919.2 511409.2 98537.1 144658.3 320817.1 470885.4 25941.6 432629.8 279504.6 147637.9 168707.8 80049 52750.9 211237.1 379821.2 266468 309587.5 0 124760.6 0 981443.7 333859 310448.2 214224.3 477067.8 68396.6 0 131738.3 114376.9 305116.1 601171.6 153107.2 55180.3 393393.3 279880.4 128696.9 214217.8 0 0 0 321284.1 97854.7 0 189443.7 0 0 228468.2 32958.1 356513.3 286471.2 195415.2 193564 289665.9 567494.4 749270.8 149377.4 159048.1 184725.9 106422.8 0 159341.4 65912.7 0 0 105892.1 192795 174647.1 603778.4 417451.1 677757.4 200572.5 26757.3 311199.8 283896.3 0 514067.4 235994.8 197888.6 322265.6 0 66640.4 296105.8 174303.3 550390.5 26749.2 0 0 0 0 825536.3 0 0 153728.5 170828.6 197256.3 122336 117986.8 265505 199920.2 131312 118870 265416.9 0 280461.8 0 454966.1 279337.2 164342.2 235541.3 270754.6 191226.6 108279.6 150629.4 0 282607.2 0 234780.4 0 178708.8 319511.9 243552.5 222787.8 216540.1 0 233113.5 0 222854.5 224219.8 203909.3 0 208378 170859.5 1092722.2 95543.1 0 0 456.2574_174.1 - - - - - 456.2574 174.1 4 456.2967_195.4 5904908.9 7392596.1 6451561 6784158.6 7420916.7 8996562.3 7527898.7 7864394.3 9126606 8730627 7961067.8 7970460.9 8925515.2 9759973.6 8555967.2 8273971.1 8283161.3 8068697.2 10028911.4 9170123.4 8660513.7 9975328.8 8685814.1 9378225.8 10019426.2 7292959.7 7058118.6 9975320.7 10288522.9 8639159.8 9900700 8067130.1 7780676.6 7826585.7 11372786.1 8387423.7 9627965.9 9283538.7 7074155.8 4248645.5 3837925.9 3864760.1 4122001.9 4143801.1 1847726.6 3833909 3724732.6 3426181.5 3086042 3931575.9 2827076.8 4937050 4307686.7 3056597.3 8684416.9 8229493.3 7926203.8 7889035.4 11306962.8 8109785.4 6180830.7 10243085.2 5430177.1 7532286.4 7350894.3 9510708.1 4566721.9 7363463.5 8056198.6 7233269.7 7384639.8 7541183.7 7438631.3 7255652.8 3428092.2 2990195 6803852.5 7613646.9 7290204.9 9315338.8 6934920.6 7388874.8 8668236.4 6425603.6 3980162.1 4735429.8 4864982.1 5544535 10612103.2 7094252 7403402.8 7478686.2 7612493 9688473.4 7893611.6 6050619.2 10472277.9 3752789.8 3022195.3 2870377.1 4888325.8 2983335.6 2339825.9 6838469.6 6877516.9 6521652.1 6205766 6006889.4 6467520.6 6971298 6200674.7 6478075.7 6371349.4 5685512.3 7177709.1 5659672.4 7786006.8 9180369.2 8118478.5 8106134.8 6868237.6 7768547.8 5955776.3 4350274.3 6872907.5 6811225.5 9593003.9 8118459.6 10700497.3 7042047.4 7369617.1 7751190.8 6296059.8 5830102.9 8437483.5 15696814.4 8445105.2 2623663.8 7268541.1 7546444.3 7126644.8 8594387.7 6976511.6 7273833.2 8922757.8 5624386.5 3942016.4 3630511.2 2939426.9 2569913.9 1929618.4 2936285.2 8241718.7 9165381.5 15538199.1 8767593.7 8642761.2 8226841.4 8237191.9 8020571.4 7191501.4 6308242.4 7597947.1 9782647.1 11745006.3 12255514.3 7282472.9 7670086.1 7122906 5459544.5 7398242.7 5693189.8 7865179.4 3970422.7 4928898.8 5728679.8 6843284.1 6949504.5 7182279.5 6069185.5 6707223.7 7159665.8 6397527 7230151.4 6461745 6922332.3 8242855.7 6224972.5 5506251.3 6083082 5810888.7 7817358.4 7896340.6 5837814.1 7763806.3 6345663.1 5487701.2 5259064.7 2435269.4 4794829.8 3605348.6 3879304.5 6437372.4 6267400.8 6980688.4 6131904.8 5469264.3 8609483.9 7446531.8 8683805.9 9754494 7722372.6 6768357 9216252.4 8098563.1 6329527.9 7286131.9 7708234.5 7808706.1 7612392.9 6971185 7203764.9 4405979.1 4365571.8 6417789.8 6276017.3 6826804.7 6254784.9 8271724.1 6353014.1 8348937.8 8075012.6 8428643.4 7591618.9 3331202 5515154.3 13264760.2 11531478.4 8538528 7463706 9186278.2 7356682.8 7026889 3668767.6 3341985.2 4777515 5135072.8 456.2967_195.4 C12786;C13806;C20052 Dinoprost tromethamine;Philanthotoxin 343;Philanthotoxin M-H2O-H;M+Na-2H;M+Na-2H Multiple InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N;NA;NA 456.2967 195.4 4;4;4 456.3332_295.7 347734.6 465110 306053.8 304821.8 218696.4 426753.8 331986.1 406116.6 368854.8 354243.2 430989.5 388279.4 336593.9 442329.8 247962.2 382400.7 313593.9 239664.2 382583.8 248181.6 315121.1 541974.6 322596.1 274345.3 381333.2 206330.9 146338.4 711293.4 529833.9 221805 287262.7 223411.8 124592.5 206352.5 470312.6 330245.7 422707.6 450144.2 266778 68037.6 142362.4 115502.5 151270.7 9189.4 45686.8 157147.2 46926.5 74153.3 85501.9 0 108816.8 190216.7 96412 106649.3 366093 0 392864.9 301294.7 442737.7 365010 251452.8 295625.9 414721 291772.2 0 418500.7 0 523625.7 0 161996.4 263223.5 264946.7 256856.7 330578.5 328759.3 27468.2 140294.4 313302 381909.2 201566.2 314603.1 92183.4 425379.2 0 22626.8 0 99561.8 0 495070.5 222375.1 300861.4 0 188002.2 0 251650 227333.2 387399.4 0 340939.3 7865.2 253258 96001.7 118404.7 257964.1 189743.4 0 369064.8 190264.6 292260.3 213329.1 286325.4 0 96851.9 0 280030.7 278875.4 304810.7 278381.2 278730.6 123811.4 0 230395.4 234634.4 0 0 213872.4 0 0 0 816942.7 0 234115.5 125116.2 0 0 529049 0 0 239607 275807.6 250819 231511.5 0 300761.8 247164.1 246125.6 0 0 0 201553.8 0 0 317422.7 0 411751.2 283904.9 0 0 239463 0 260402.7 0 0 0 236539.3 319367.1 236751.8 856651.6 219285.9 0 132176.5 0 0 0 0 0 0 0 0 0 0 195246 0 0 0 0 262878.7 0 129405.8 0 0 0 159080.8 136759.8 347841.6 0 0 0 0 227357.3 0 0 0 0 0 0 0 0 167544.6 0 186487.4 0 0 0 0 0 0 160275.1 0 0 0 0 0 0 0 183581.2 0 649628.5 0 0 186141.2 0 0 0 0 0 0 139210.2 0 0 0 0 0 0 0 353062.4 0 456.3332_295.7 - - - - - 456.3332 295.7 4 456.414_224.7 414193.1 345216.6 472262.7 480345.9 537431.6 380739.5 0 470178.9 551643.3 7181454.9 1817072.8 297008.4 557897.4 468036.8 264904.7 302922 374649.4 957984.8 2151176.2 2333440.7 5067355.9 701216.4 0 187987.7 1068825.6 414143.2 381669.3 1213074.3 838935.8 1117610.7 564444.2 326326.9 1785149.9 586906.6 373443.2 498745.8 731312.6 812078.2 0 1378591.9 0 700476.7 2075411.3 680092.1 1228328 337277.6 655037.8 206011.3 275081.1 238421 120312.7 516251.7 609019.2 483619.2 855628.8 838344 3197345.9 1934839.5 0 979051.7 1918830.6 3033330.9 440471.1 506822.2 2289668.1 722782.8 0 0 957644.7 1246463.3 2923220.3 1490285.5 0 3425699.8 274002.8 128932.8 0 0 1092377.4 1602240.2 361324 0 1648989.9 0 1241071.2 0 0 0 284399.5 0 0 0 220248.7 0 365720.9 399281.1 3618979.2 0 461608.9 0 0 0 0 0 1600716.8 2370185.8 900672.5 374371.4 2224698.2 1867765 0 483209.9 811750.6 0 3304126.8 0 945582.3 476658.8 1039319.4 475443.7 0 739113 323055.9 86857.1 574541.2 4079963.4 1540577.5 0 0 280563.3 0 3751047.4 1224131.3 688778.7 18763 0 89990.7 0 200030.7 572021.7 0 644443.6 0 0 0 933736.4 108107.8 132923.8 0 0 0 1180827.6 0 0 1079395.7 0 2113988.2 0 1436649.3 1399377.6 546462.5 0 0 1617704.7 159022.5 1896473.8 707900.9 1225654.7 0 0 0 0 0 0 0 0 2057778.3 0 1945783.8 183877.5 765771.6 0 327457.1 4917347.7 1243094.4 126236.5 0 0 0 1259695.5 0 0 0 1206831.1 1817959.3 1917493.3 1306222.1 106342.6 0 0 93864.8 99704.4 3823384.6 1177164.7 0 104847.2 564940.1 0 0 252557.6 229110.4 1411375.9 718573.7 0 265418 883418.6 3209815.5 85271.8 554739 106662.6 3177591.7 339417.8 103897.5 78895.5 1554113.5 264232.2 0 0 2328262.4 1832961.9 1210684 1270771.7 124965.8 1786190 0 191228.6 0 550739.8 192866.6 841242.7 0 1006343.7 0 75035.2 126136.7 0 0 456.414_224.7 - - - - - 456.414 224.7 4 456.6536_25.6 0 3145371.6 5073225.4 2758095.7 0 3638457.8 0 2360771 3457906.5 2568242.1 0 2527455.8 0 3255017.8 0 2112954.6 1627578.9 0 2903393.6 2431876.5 2723514.2 0 1244097.1 0 3770351.2 4946704.9 3533560.3 3916593.4 3714865.4 3008587.7 0 3244138.1 3860025.4 0 3573008 2562142.8 2616682.3 2808990.4 3029372.9 0 0 2509187.3 0 0 0 1253756.6 0 0 10179526.2 5851464.2 4038910.1 4320558.5 0 0 1333134.4 0 3710490.8 4007641.3 0 0 4084617.9 0 3696097 0 0 0 3511405.4 1637161.3 2406157.6 4215103.2 2370667.3 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134290.1 0 128063.8 0 140181.3 0 0 159175.6 172173.5 117502.7 88260.4 93693.7 120399.7 131180.3 150787.6 129481.4 140882.3 177931.2 178758.4 0 137433.3 148933.2 69897.7 139208.6 137084.1 169858.3 174749.3 112852.1 0 0 458118.8 0 29641.7 0 1023980.7 0 0 0 7812.4 28367.5 0 0 0 0 3019022.4 0 0 0 163.3 0 0 6935.2 1963743.7 1665711.3 0 0 49393.7 0 0 0 38917 0 0 0 0 0 47858.3 0 6889.4 0 0 0 0 0 1619477.8 0 0 0 0 0 0 0 200320.8 178848.6 299663.9 326973.8 0 204049.3 0 337650.7 295748.2 145764.3 231107.3 158024.5 348350.2 265997.7 279648.6 288287.6 339675.5 322735.5 0 0 0 0 0 0 323340.5 322505.7 310616.7 198915.6 390332.4 241012.1 242795.6 203258.7 277631.8 243958.6 0 351516.8 326495.2 506636 175335.7 354439.6 296078.9 379026.3 0 0 0 0 0 456.9726_106.9 - - - - - 456.9726 106.9 4 457.0575_175.2 0 39624.8 23595 40538.1 0 0 0 0 0 1475110.3 0 0 0 0 0 0 329462.9 0 0 0 0 0 0 0 0 39650.7 29160.5 0 0 0 343391.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35238.2 19386.7 158961.6 224478.7 169837.1 146022.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138430.7 106790.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95176.5 56125.5 190617.1 194126 137315.1 186664.5 0 0 0 0 35492.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190402.8 0 28739.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21525.6 136296.6 205614.4 117168 214939 198090.9 113219.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105719.9 54901.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147091.2 175431.3 127508 110840 108025.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126239 114767.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206167.9 118461.5 216466.1 0 457.0575_175.2 C10077;C10089;C10095;C16979 Mangiferin;Chinomin;Norswertianolin;Tripteroside;Norathyriol-6-O-beta-D-glucoside;Isomangiferin M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=AEDDIBAIWPIIBD-UHFFFAOYNA-N;NA;NA;InChIKey=CDYBOKJASDEORM-UHFFFAOYNA-N 457.0575 175.2 4;4;4;4 457.161_46.7 0 0 0 0 0 0 0 0 577322.9 0 583072.5 223505.1 0 313387.1 137718.7 0 0 0 0 0 0 0 0 193283.8 0 0 0 0 0 414201.5 570664 0 191958.3 0 535170.1 0 225395.9 0 463315.6 0 511319.6 476327.6 0 0 0 0 0 88965.7 0 0 0 0 0 0 0 0 391576.5 0 0 0 0 0 0 0 0 393308.6 0 0 0 0 344676 159483.3 194239 185931.9 0 0 0 368186.8 0 0 0 0 301998.4 0 0 0 0 508263.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214602.9 0 873181.6 0 0 249482.9 0 0 0 0 0 175784.1 0 174757.2 317814.8 0 0 0 0 167201.4 0 0 0 266417.4 0 300727 171554 0 633208.7 415580.9 0 0 416649.6 0 0 0 303319.1 230114.2 0 0 389881.8 557059.6 0 0 0 0 0 0 0 0 212535.4 0 93710.1 0 0 0 0 293895.4 263408.8 0 0 588591.8 633513.1 235417.5 337694 0 0 0 0 835460.1 0 0 391906 0 0 0 379414.1 0 306463.1 154661.4 375902.3 0 0 0 0 0 0 313202.1 0 0 368853.2 97945.6 283244.6 0 0 0 0 0 0 0 0 0 0 275779.5 0 428924.4 0 45678.7 0 0 0 0 191008.8 567977 0 0 0 559486.4 233600.6 0 0 0 462321.3 0 0 0 0 0 0 0 0 0 0 0 585979.8 0 327997.2 147158.8 0 0 0 0 0 0 457.161_46.7 - - - - - 457.161 46.7 4 457.1857_175.9 0 0 178930.5 198551.5 124348 0 137699.2 251974.2 146757.3 220870.2 150851.9 0 242528.2 389625.2 252663.9 221134.9 198325.8 440670.7 196710.2 345521.2 276186.4 389503.1 365031.8 82461.6 898266.3 209430 195959.6 593635.5 96727.2 532469.3 227626.1 253861.8 150837.5 195165.3 396986.6 0 595994.1 160328.2 405876 248513.6 0 62612.5 144070.8 0 141561.3 146243.9 0 0 158629.5 183027.6 0 0 0 340187.1 408846.1 136700.6 277487.2 240723.5 150741.1 350185.9 417850.8 486503.6 259332.4 221791.3 228232.3 258232.6 193631.1 283905.3 97396.6 630676.1 430070.2 384637.8 180244.9 287044.4 118917.6 138212.7 965063.9 92463.9 333333 273294.1 367072 277231.2 215402.6 181800.3 36780.8 233738.8 279278.4 250347 562123.6 158021.2 326007.8 72930.3 367019.8 192540.6 98901.9 121100.5 133031.4 169292.3 143806.9 150328.2 0 181958.5 182452.4 184812.1 231104.3 212641.4 189754.6 0 269826.3 753266.1 217016.5 360372.2 415713.2 524183.5 216445.1 272070.2 84863.1 472282.9 332512 72028.2 479690.4 102915.4 97003.4 215453.2 266429 0 625982.4 375182.7 110196.3 176901.6 157267.2 86001.6 182717.3 430460.9 162133.2 135863.3 278973 215279.3 696756.6 330491.6 372311.4 200851.3 155409.4 234900.7 26518.9 0 144356.5 185978.9 0 0 138445.1 136540.3 414706.4 440926.5 553581.6 318733.4 231039.6 846058.1 108066.8 340261.9 297424.3 129508.6 364224.2 522407.6 64202.5 585588.9 215651.1 94477.5 216967.3 342734.7 350128 207602.8 361685.1 93020.4 0 29436.7 326580.3 288241.7 155359.1 373382.9 238128.9 387853.3 233880.8 148820.9 503058.9 348445.6 97004.7 229222.4 493470.4 199448.7 160945.4 283491.1 212792.8 58091.1 156052.2 95976.2 131810.9 119969.6 0 0 333248.5 252254.1 31327.9 116752.6 426418.4 192661 397052.1 238807.1 29337 0 426270.1 80332.7 108645.8 473723.4 0 216008.4 0 0 200081.5 751607 94796.4 224439.9 202809.1 177797.1 0 123655.3 237457.4 176634.3 95835.3 239513.5 401703 300419.9 441414.7 377347.4 316240.1 245102 213250.6 542762.4 490316 90893.4 131132.5 164926.5 442539.8 280377.1 237527.1 0 0 457.1857_175.9 C17614;C20291 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside;N-Hydroxy-MeIQx M+Cl;2M-H Multiple NA;NA 457.1857 175.9 4;4 457.1874_60.6 0 0 0 0 0 161108.3 72711.2 102034 608630.9 141524.5 246914.1 662331.3 0 338438 253687.7 420996 0 140161.8 243975.6 0 0 154904.9 54870 278515.5 7626.7 0 0 128047.2 16013.8 397577.5 176350.8 0 0 0 999365.4 0 83113.4 40257.2 394653.3 114293.7 316924 358330 21373.3 0 3838.8 7030.7 241094.3 133234.9 260880.2 0 0 0 0 0 0 0 93174.6 143244.1 0 34736.3 83802.9 265395.2 348501.4 116341.8 57228.9 481020.7 550953.9 500082.1 65886.6 0 364110.4 221811.4 75630.1 157449.4 0 0 309717.9 163892.3 0 4942.8 256714.3 11664.1 133014.7 94283.7 14816.5 821596.1 122119.6 0 48280.5 0 138199.4 16241.7 105840.6 161430.6 47996.1 269572 0 0 0 0 0 0 0 46147.2 0 187948.2 45148 0 112302.5 108997.4 44080.8 46857.4 443220.6 54296.6 328416.5 38177.9 63511.8 73331.4 46722.4 208687.9 26428.5 71620.4 62296.9 0 72300 0 139985 65447.8 164415.6 133975.2 1146678.1 300477.9 307036.3 101847.8 1112392.3 248365.7 68980.7 153388.7 162236.6 162756.2 60463.3 0 92882.7 245493.1 139475.7 0 0 0 0 0 0 0 0 98223.1 122042.7 1229946.4 108100.6 169065.9 90243.4 144720.5 201444.2 201755.3 174867.1 88232.6 171110.9 43357.3 54550.9 69530.6 159157.3 177278.4 20242 148519.9 192427.4 0 0 205013 137417.9 109247.7 52618.7 75458.1 117521.9 279490.5 157563.1 219062.6 232840.4 62491.9 234177.7 23406.5 119259.4 1188573.4 60040.4 102196.7 187294 73944.8 145753.7 72426.2 0 0 0 0 0 0 68531.2 100242.9 23449.3 62223.7 143035.5 1033843.4 0 0 50480.3 53587.9 0 79186.3 0 31860.9 407845.5 0 129289.7 71484.3 126845.2 91294.8 0 0 0 138628.4 19963 20226.6 122848.4 118196.6 108297.9 210815.6 119493.1 137942.5 0 88498.2 203364.4 226923.5 0 1055767.2 419890.2 79001.4 186103.8 0 0 0 0 457.1874_60.6 C17614;C20291 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside;N-Hydroxy-MeIQx M+Cl;2M-H Multiple NA;NA 457.1874 60.6 4;4 457.208_77.6 0 2876281.7 10355197.6 10268768.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12614082.2 11302647 0 1200693.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13119478.4 12587127.9 3297004.6 1071265 12504583.6 13123244.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12830120.6 13391078.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10335264.2 10829653.2 955140.7 2050369.2 10956364.2 10058143.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10410133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17126011.9 16901236.7 3017107.9 1776660.3 10953334.7 7193907.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11589575.7 8515960.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16862712.3 16128745 2032996.8 2688774.7 12512553.4 11444475.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13989273.9 13600730.6 0 0 0 0 0 0 0 0 0 0 0 0 563526.6 0 0 0 0 0 0 12618547.4 12504148.1 2641685.8 0 457.208_77.6 C07080;C14312;C15676;C18810;C18814;C20015 Loperamide;Propazine;2-Chloro-46-bis(isopropylamino)-135-triazine;HC-toxin;Terbuthylazine;Trietazine;Brevetoxin C;Brevetoxin B 43-chloro-41-deformyl-4143-dihydro-41-oxo- M-H2O-H;2M-H;M+Na-2H;2M-H;2M-H;M-2H Multiple InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 457.208 77.6 4;4;4;4;4;4 457.2362_175 10799225.3 30944168.9 27156748.3 27150260.3 3797513.8 2518858.8 1642508.3 2770278.2 2494727.7 7461751.9 1362754 2918324.6 2401682.6 2773743.2 2394031.9 2123855.7 1156658.8 3781998 3642144.7 6167019.1 2977635.1 1216067.1 1435740.3 1793499.5 2140299.4 26622770 28323412.6 3330596.7 1576899.4 1488660.8 1575649 3120113.4 2220850.9 3010002.8 3742742.3 1778784.2 2079388.9 1956022.8 1566284.7 4240292.6 1666822.3 3158981.7 2146145.4 4184372.6 2130142.3 3164235.5 3023088.8 1741223.5 25177506.4 24709435.7 35296714.5 32078743.6 28011711.9 29276390.5 3584419.5 5681034.9 1383218.8 1572722.2 2455505.2 2711377.4 4352287.4 1920047.4 6538720.3 2435906.9 3944519.7 2831609.4 2953070.4 1534210.3 2920406.7 1451492.5 1858765.1 3088930.7 2024544 1572212.6 27051751.3 27047901.1 2322324.3 1952447 3473783.8 3578689.3 2141092 2862098.1 3097848.7 2274355.6 1617364.7 1968074.6 2178357.1 3143011.4 3603554.4 1056059.7 3352762.3 2881077.8 3227054.8 1486153.9 1366541.1 3184509 4316969.1 24892428.3 24649026.2 32900172.8 31344808.2 24620754.8 24244601.1 1174150.3 3885123.4 3427532.4 1516471.3 17230763.2 1643012.3 4668819.2 1517726.6 2062873.9 2038474.4 1067077.7 1727493.7 2873915.1 2268956.2 2257554.5 4688185.3 2032147.1 2097951 1835261.1 2363808.5 25852542.6 1907847.4 11177143.2 1801889.8 1445344.7 1071118.6 2213280.5 2861434.2 3488422.1 1567977.3 2556395.4 3801377.2 3501541.6 1162984.8 0 1252228.5 1416690.6 3314367.6 4012309.7 2145476 979820.5 5298491.1 10933726.5 31047439.9 31392035.5 33056993.4 32323215 32404164.9 20269186.3 1723972.9 2557039.8 3412050.6 2277075.3 2046871.2 2030627.4 2205317.3 2982773.7 2248589.5 3614412.1 1728531.9 2245589.3 3456493.2 5577202.6 3154006.6 2771338 1970059 1842254.6 2062441.8 2634933.3 2096397.5 28134282.6 20816988.7 2457827.8 2451272.9 3040261.6 3396257.1 3048034.6 2345188 2368599.9 2293002.8 2325664.7 4551659.5 2761281.5 3436177.8 2239879.6 3557020.9 2631388.6 3238419.2 2185946.8 2029063 5735997.6 3548228.7 2469367.9 35294418.6 22409879.1 31372694.8 30495302 24118092.9 24917424.5 1708132.3 1146599.1 1052325.5 1461447.1 1420675.3 1314868.9 2149918.3 51317.4 2081551.3 2165613.8 3423063.8 633790.4 4296956.7 1085884.6 2375118 1174724.4 1540624.6 1045355.4 11455482.6 1531438.3 24536373.4 25053671.8 874114.5 3400577.1 1732267 2982588.2 1137137.8 13315449.3 1434806.4 12601342.1 1158546.9 1008434.9 0 2167787.7 973032.7 2663694 609967 1475942.7 1936860.2 1070994.1 4663183 25120006.3 24966749.2 32270959.8 11422850.9 457.2362_175 C03805 Stearoylglycerone phosphate M+Na-2H Unique InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N 457.2362 175 2 457.2568_103.7 0 0 0 0 35214.3 0 146884.7 302690 32281.5 0 278523.6 269948.4 101479.8 102976.4 30985.9 259771.2 20352.1 34976.6 71981.5 46666.4 88186.9 0 75124.7 841506.8 0 0 0 51922 0 150056 0 463421.2 159471.7 46625.7 71149.5 166695.1 641092.7 0 69570.1 74707 261464.3 318206.8 59053.1 0 0 284454 333042.5 48621 11206.2 0 0 0 0 0 0 0 0 0 0 265279.4 0 175100.7 0 0 176812 107657.1 80581.8 0 0 0 88696.6 108325.5 132611.6 97520.7 0 0 140730.1 0 124981.8 133630.7 0 89985 0 0 94644.6 125134.3 0 0 487435.6 0 85369.8 0 88579 77296.5 1024139.5 181317 205232.4 0 0 0 0 0 0 135377.5 0 89326.3 508019 0 46203.6 0 0 362160.4 0 10767.4 0 0 399992.2 54941.3 0 30375.8 37847.8 296084.3 21914.6 0 109599.6 0 39322.3 0 0 34941.4 226583.5 0 175639.6 411261 300973.9 12741.9 288236.5 0 296799.7 347906.5 0 0 14694.6 15543.6 0 0 0 0 0 0 0 0 0 439791.5 256523.6 0 223536.4 54952.9 91244.4 0 274683 164062.6 0 0 707111.4 189966 41043.3 38087 146531 285511.3 0 150891.3 193563.1 0 0 55080.1 91523.6 0 128031.6 0 0 0 47805.1 90116.5 27092.4 0 0 161348.9 218859.1 0 35857.9 74153.7 0 328196.8 0 0 0 0 0 0 0 0 0 0 70924.1 0 566977.1 614661.3 0 0 84406 42933.6 85569.1 0 0 47953.6 55194.3 0 0 72100.9 0 526987.7 0 0 0 123403.9 72796.2 157053.3 0 0 6142.3 0 0 0 0 0 55974.5 159852.8 0 406205.1 118515.3 0 0 0 0 0 0 457.2568_103.7 C08182 Prednisolone tebutate;Prednisolone butyl acetete M-H Unique NA 457.2568 103.7 3 457.2804_224.9 0 0 182332.8 0 604623.6 496854 402835.4 0 1008584.4 295583.5 716461.9 218798.4 325983.2 0 536939.1 468128.6 0 205052.8 204990.9 589601.8 998978.8 870773 0 588487.6 0 0 0 334876.5 0 210432.4 0 271038.4 711775.9 806820.2 0 0 393500.7 0 547442.5 848087.2 130519.5 648020.7 1428981.2 0 1322027.7 573124.4 577992.3 379965.3 550868.5 0 0 0 0 0 369770.2 265028.3 437919.4 621399.4 477530.3 998654.2 349006.9 1549722 580154 502357.6 773876.1 0 0 404057.2 374290.8 1119709.9 0 459814.6 117472.9 596928.4 256579.1 0 48551.8 465417.7 564866.4 519617.2 858008.7 540952.9 345268.1 642042 0 156274.4 0 328271.5 831980 1062087.3 701115 318843.9 0 1521004.6 312702.8 1061642.8 1436481.6 136626.1 21938 0 0 142793.5 0 295490.3 1180458.5 662445.7 370009.7 0 1657577 795190.1 392481 406511.9 793042.7 0 1050437.8 0 647973.4 1618545.2 240014.6 325168.3 0 334866.7 655083.3 156638.3 506168.5 337455.8 363589.2 507868.7 1103681.2 526847.6 266256.7 464713.5 405033 0 0 318149.2 0 0 520011.4 1194144.7 290854.9 0 0 0 423902.4 1242094 0 0 0 126019.8 242240.6 100284.4 533584.5 0 1893657.3 0 642109.8 698499.6 0 361358.1 0 488435.8 755939.6 0 0 0 603215.8 0 329327 418765.3 734793.4 163346.7 0 0 0 505697.2 598161.7 477284.3 1071849.4 0 296432.3 0 646629.9 985915.7 571258.3 0 0 0 0 0 0 0 0 334290.3 0 0 0 0 0 0 0 0 0 1576204.7 0 0 1385755 473856.9 331136.7 301420.4 449165 706052.8 0 0 612601.6 0 1424901.3 543428.6 0 422776.8 627446.8 313915.5 221577.3 0 383825.6 0 0 293217 1023403.1 0 0 0 0 301625.4 0 0 0 533653.3 211322.3 227930.4 0 453306.7 0 0 0 0 0 457.2804_224.9 - - - - - 457.2804 224.9 4 457.2988_212 1508391.4 2622524.7 2142083.9 2036336.3 1819200.8 2399258.4 1649051.4 1910656.9 2024747.1 2667566.9 1949075 1963318.8 2355526 2229730 2011764.4 1908833.8 1838524.8 1775868.6 3202717.2 2192348.5 2445596.4 2664008.7 2022145 2392415.1 2739162.4 2319477.9 2428395.1 2752881.2 2364441.6 2209161 2383807.6 1767477.2 3889365.3 1385345.4 2713176.9 2809334.4 3026535.1 2630410.9 1539590.8 1062463.2 580211.5 899143.8 741272.4 1356199.8 364960.9 1467312.5 981160.8 394264.5 1007224.4 1351744.1 864601.3 3091600.6 2934732 1838932 1993357 898283.7 1996261.9 2191632.1 2534714.9 1734166.3 1568869.8 4343569.8 1156224.1 1813955.6 850811.8 2112454.4 1155301.4 1439127.7 1549805.3 1680868.2 2795077.4 1390860.2 1293820.5 1663117 2175077.2 0 1362382.2 1402586 1918683.2 2855762 2804418.6 1837725.1 1830510.5 1275935 440349.2 741861.3 1089620.4 961915.8 2527517.2 1944568.4 1532608.9 1669242.9 2025882.9 1919685.3 1744830.9 1866535 2474390.1 1159783 953804.7 1967286.1 1510909.5 1037477.2 1289565 1106208.2 1825984.2 1489782.1 1796609.7 1449999.2 1146499.9 1981535.5 2005063.6 889311.3 935410.8 1023750.2 1803542.6 1354157 2694458 2911489.2 3443939.3 1800596.2 1148600.2 3545636.6 1412652.6 2070629.7 1036948.6 1552698.6 2628119.7 1645861.7 2361126.3 1731884.9 824986.7 1061513.5 1582470 1114448.3 1605751 3683486.3 2679007.5 0 2042153.3 1657021.5 1745809.6 1809284.8 1270099.5 1103181.4 2052918.4 1135539.3 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390359.4 455281.1 392783.9 373157.8 389586.7 403183.3 866514 399098.2 336401.6 328675.4 353430.2 366324.8 352236.2 652852.9 324405.3 323455.7 278172.4 289114.3 286260.1 308001 311516.4 193331.3 167531.8 37734.6 0 274129.7 426693.8 324204.3 509941.3 365101.3 355824.6 339540.9 336131.6 354454 352781.1 325103.3 337077.9 316321.9 340963.1 336939.9 405115.3 660996.5 297856.6 326041.4 314710.5 384104.7 298559.8 257004.2 366009 330552.1 1239504.2 314863.1 376643.1 346676.9 317561.5 326611.6 332245.7 236067.6 314166.9 343373.6 323008.3 0 345556 307503.3 366618.3 315040.2 331888.1 308831.9 363037.2 408954.6 683634.8 0 142471.9 190379.3 368661.4 284933.7 392203.5 327019.2 339842.7 296956.4 331059.9 367599.9 365894.1 361837.9 323098.1 373566.4 375007.9 354756.5 364375 307307.8 308596.1 360222.7 403370.9 408154.3 358032.5 350510.8 427405.2 1355817 318588.6 384271.9 543551.4 350782.8 306612.5 380912.8 328379.8 345575.5 314639 331479.9 352007.7 303496 400754 263506.8 406123.8 412058 356514 385640.4 394942.8 360406.3 358046.1 359416.9 271666.4 258690.3 192393.5 64014.9 90536.8 455215 631034.9 412218.9 332299.4 122276.8 531960.2 435616.5 447203.6 376254.5 294897.3 330728.8 246791.9 346001.7 417860.8 410007.4 304528.3 405835.3 365906.9 342355.2 351270 428267.9 0 0 358411.7 478095.8 399265.4 506519.3 379024.8 348364.7 494192.1 496313.3 128734 174859.8 0 438048.1 343481.9 398278.6 326282.8 441943.5 413095.7 863247.2 366394.3 285089.3 355302.7 256218.1 146842.5 458.9945_19.3 C11123 Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate M+Na-2H Unique NA 458.9945 19.3 4 459.0221_187.8 166860.5 499428.9 383473.8 118177.1 457617.5 576630.9 429521.3 542539.2 512034.4 207895 624958.2 331705.6 430632.5 542589.3 545747.7 404589.6 541951.9 618292.7 447177.7 590197.6 329253 428579.3 525590.7 324130.1 1106236.7 147522 249135.3 729378.8 349303 922343 512321 303945.5 392791.6 247108.5 625518.5 786090.8 733255.5 270729.2 493082.7 396643.9 436298.4 198838.8 360997.9 389681.4 260320.2 291640.3 282793.5 168455.3 113900.6 56546.9 264314.7 0 545508.1 0 510752.3 314920.2 441536 367897.4 482473.3 485636.3 431571.4 738994.2 374184.5 438708.6 441428 427914.7 289166.9 343662.6 229006.3 639292.5 803472.3 615256 292521.3 249141.9 330122.8 410723.9 1349043.7 238474.4 599888 397206.5 732954.9 444172.9 646402.7 301111.7 139042.9 285596.5 320479.5 246369.1 712656.9 324283 387675.2 265595.3 518185.1 407771.3 200196.2 262510.7 276988.3 147528.2 290939.2 657569.5 388411.9 364241.8 390700.4 563077.5 281195 353780.5 365496.4 268265 300396.8 1013178 459644.8 644332.2 544579 762059 0 352433.2 313459.9 633081.4 350614.5 243140.6 557313.9 381037.2 318805.8 374539.9 191223.9 117198.1 635686.7 545618.3 204027.5 231472.2 251961.9 198208.7 311194.1 460394.7 243255.2 996084.2 391226.8 0 897777.2 313987.6 589568.6 287233.9 307832.4 622676.2 265756.4 356617.8 482139.4 440950.9 290463.2 425820.7 0 181158.5 443651 636208.2 843560.2 685551.5 312566.1 1262383 268769.7 375992.9 399718.9 413841.6 439989.7 548893 369708.1 883913.9 295150.3 249948.8 445837 374269.1 344051.7 200161.1 297550.2 233311.3 337155.8 309915.3 451734 470201 289091.4 644941 332339.1 314406.5 384324.5 202702.8 431165.4 316491.6 440083.7 298884.5 1030576.8 294791.8 204006.8 541739.1 387548.5 289572.9 322684.7 263066 413075.8 505820.4 478748.1 594852.8 371247.5 0 88512.4 733740.5 595138.4 393314.4 434046.9 527005.2 452449.6 330830.6 768915.3 213952.3 441350.7 456514.7 0 337319.4 269790.3 261227.5 480081.7 1023093.5 336651.4 140091.9 163903.6 96978.6 558347.8 471654.3 0 393143.5 530266.6 341432.4 624694.8 612806.7 415934.7 638834.9 0 0 458217.2 462367.2 623685.4 190833.2 419867.7 291652.8 521355.8 233083.2 301756.5 0 117607.5 459.0221_187.8 C07034 Guanabenz 2M-H Unique InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N 459.0221 187.8 4 459.0747_21.7 2760062.3 908790.7 1262239.2 4102036.9 3180946.9 545397.9 2106975.7 1396589 5468588.6 0 3554850.4 2170341.4 4604351.9 2743894.8 3156630 4155394.9 1541074.6 9368729.1 3011221.6 3436692.1 449233.4 2946676.9 3259399.9 2133942.2 2449655 555667.8 876218.9 3554726.8 584850.8 1146453.7 3585656.3 1166255.7 0 4827882.4 1478752.7 4112010.5 4422920.4 1618586.7 2696392.2 3658442.3 1262880.9 1674702.5 1096430 2053094.2 3754487.5 2520375.5 2394309.9 1407045.2 3701229.4 5991445.9 0 817953.4 686458.1 816614.1 1601000.4 3595626.3 2841700.5 1741260.8 2300294 2765281.5 1376269.9 1899192.2 3726999.7 2615246.6 1340288.9 1215009.7 3291405.9 4287573.2 4187856.3 6606493.5 1188886.3 5137097.2 1451340.4 2990258.2 848764.2 1408418.7 2468021.8 3850241.3 4026255.1 2559864.2 2332257.3 3195360.1 9390369.7 2620691.3 2748909.4 1957767.5 1879211.8 1885029.2 2265470.3 1674914.9 4612404.8 3165467 1113417.2 4022626.9 3907914.9 2007908.1 1469163 963903.5 1095921.6 0 228003.1 5754343.1 1172736.5 1221046 2892554.7 3610369.6 2237476.3 1133850.7 1541704.9 1366602.5 4143761.3 4974223.8 2483640.8 3925987.8 3128312.2 2952112.3 4170839.2 5956868.9 4950149.1 813709.3 4541928.9 1048605.8 859791 1000658.6 1804274.4 4048787 995863.3 2363525.6 2108747.4 1356971.5 1843420.1 5149848.1 1739100.1 0 1730832.8 1761381 2435029.8 3979620.1 825380.4 3046067.8 3811198 322690 3067185.9 5866786.1 2049586.3 5385842.6 2299283.5 2400106.2 518558.3 0 520246.9 514958.1 1707235.7 1187792.1 2329787.5 1918835.2 2766968.9 2043141.6 2875117.8 1740594.9 6468926.4 1536660 3378671.8 1838697 2773100.1 0 4361003.3 1527253.7 2069624.2 2714713.7 3508739.9 2722991.2 1305683.9 823380.3 988246.2 2073309.5 965130.9 2294949.3 4060373.7 2413553.2 7265929.6 4536476.7 3245824 5704676.8 4730395.5 3058155.7 4935338.2 1323688.3 1984157.8 1478037.1 3503531.3 4670633.4 6256875.3 721772 1245457.5 3388543.8 1376185.7 1489832.2 727262.9 0 792807.1 761733.9 2179248.8 2110702.9 4953062.9 2225254.9 2708044 2441394.5 6215843.7 1057197.6 1020361 1880744.1 365617.5 2025485.2 3405074.2 1381228 2505065.5 5086833.7 3128156 881555.7 1155430.9 1510442.2 610726.1 4380576.1 3728174.7 1216402.5 3526072.9 1881255 3656035.1 3499539.9 3543592.3 6989039.7 3665175.9 4378688.3 0 1758896.6 4647386.5 1907116.2 1344774.4 886649.8 6531891.5 1559625.3 2820859.8 2577596.6 2212360.3 0 1975546.1 459.0747_21.7 C18438 Azimsulfuron M+Cl Unique InChIKey=MAHPNPYYQAIOJN-UHFFFAOYSA-N 459.0747 21.7 4 459.1694_47.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291047.6 0 0 0 0 0 0 0 0 0 0 0 0 291418 554986.3 0 0 0 0 0 0 0 0 0 0 0 323992.9 0 0 0 0 0 0 0 0 0 0 0 425967.9 0 0 0 0 346021.5 495722.4 0 0 0 320942.9 0 0 0 0 569416.1 0 0 0 196524.1 0 0 0 351761.4 0 0 429267.5 336517.4 219363.4 0 0 0 614588.9 0 323852.1 538252.9 403940.6 270124.5 369983.4 0 0 0 0 0 0 0 655020.9 631835.3 0 241200.8 0 187027.8 424521.7 308918.4 501756.8 0 499718.1 0 0 0 386982 430194.9 0 0 0 0 279584.6 353747.1 236174.8 0 0 0 0 0 0 492702.1 0 0 0 0 438031.4 0 0 203726.8 0 0 0 645910 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352908.6 0 0 0 0 0 0 0 0 0 0 0 0 0 465441.6 0 0 0 0 253067.4 672775.6 0 303869.5 0 0 0 0 0 0 0 0 0 0 0 354443.8 0 0 0 0 292278.7 0 0 0 0 0 658365.2 0 0 0 179938.3 0 0 0 0 0 0 558314.7 0 576130.1 0 0 386665.3 0 0 0 348364.4 0 0 0 0 0 0 0 0 0 459.1694_47.7 C07701;C09055 Benazepril hydrochloride;6-Acetylpicropolin M-H;M-H Multiple NA;NA 459.1694 47.7 3;3 459.1799_57 0 0 3165699 3162901.5 0 0 0 0 0 0 7988436.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3159835 3184883.3 0 0 6317663.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3126257.5 3129594.8 0 0 2259476.1 2308380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9690594.1 2187423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2181589.3 2159081.7 0 0 3662664.4 2383235.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2307997.5 0 0 0 0 0 0 2201463.5 0 0 0 2165525.7 0 0 0 0 0 0 0 0 0 0 0 2560698.4 2570803.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108664487.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20994327.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4060928.5 4126594.2 0 0 0 0 0 4180415.4 0 0 0 0 0 0 0 0 0 0 4381508.5 0 0 0 4151059.7 4081214.6 0 0 0 0 0 0 0 0 4399537.4 0 0 0 0 0 0 4049163.9 0 0 0 4052327.1 4031115.1 0 0 459.1799_57 C01517;C08762;C09918;C09947;C10253;C10255;C11492;C18080;C18083;C19141 Naproxen;6-O-Methyleuparin;1-(6-Methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone;Aucuparin;35-Dimethoxy-(11-biphenyl)-4-ol;Kawain;Kavain;Demethylbatatasin IV;Dihydroresveratrol;NOPM;2-(2-Naphthoxy)propionic acid methyl ester;Osthenol;Demethylsuberosin;7-Demethylsuberosin;Pindone 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA 459.1799 57 2;2;2;2;2;2;2;2;2;2 459.195_188 0 126003.4 0 0 22601.8 0 0 0 99609.8 88540.8 0 13859 387863.6 0 172585.7 124508.2 208641.1 29129.7 7203.7 116172.8 23217.4 0 240573.5 0 69696.6 0 0 193635 0 172410.3 96137.3 113852.7 11481.9 0 0 129185 14240.6 0 123094.3 37310.3 0 96689.5 68424.4 0 54551.6 87673.4 0 0 0 0 0 28898.8 30448.6 41711.3 20284.1 45523.6 32890.4 95536.4 196471.6 121292.7 0 162670.6 28657 0 0 0 0 118631.2 0 363692.2 64735.9 109753.3 0 101878.3 0 0 94288.4 79078 185539.6 0 320429.2 0 42302.3 15471.3 0 129955.9 0 0 0 0 0 111475.9 0 0 73553.1 0 0 0 0 0 0 0 0 0 0 0 83200.4 0 0 0 0 0 0 0 0 0 46019.2 0 0 61201.2 283781.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163614.7 0 0 0 75307.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96016.1 0 0 126753.6 0 0 50655.3 0 0 0 41914.4 64664 0 73549.4 0 93311.4 0 0 0 0 0 0 0 426521.9 0 0 73639.7 91888.3 167823.1 53535.1 25801.5 193986.6 76448.5 0 0 74509.5 82178.2 0 0 0 0 0 0 0 0 69381.6 0 0 42394.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86941.5 0 115209 51684.5 119580.5 0 0 0 116668.6 0 0 0 0 0 0 0 239149.4 136339.3 0 0 0 0 30176.2 459.195_188 C14002 Lincomycin hydrochloride;Lincomycin hydrochloride monohydrate M-H Unique NA 459.195 188 3 459.2026_188.1 66348370.2 89818513.1 56350279.5 56413412.7 77070042.1 98321391.2 86670771.8 95642109.8 102592212.6 87608503.2 96842357.1 73621506 82469183.7 114835016.4 100338764.4 84768460.2 111778964.6 111769669.5 82014254.5 130016612 96647849.1 91716325.7 121219191.8 77836390.9 205447795.7 66864622.5 65020731.4 159158433.5 91978360.9 156985659.5 119032584.4 103602045.3 104723187.2 82300239.5 92155648.6 141743374.8 150164155.7 85371692.5 106239319.6 118764936 71836002.4 72852264 84402474.9 92638156.1 71965769.7 87345385 71754284.4 60219536.3 64403408.5 64402593.6 81857385.9 85249457.4 101634863.8 102152484 100246155.9 89123481.4 97936519.8 84989037.7 90028231.6 105407329 97808476.3 140503011.8 92804096.3 94560336.2 107351755.7 108408993.1 76310608.3 92802215.3 77941756.7 135807192.6 117797381.1 121370853.8 80925313.3 77614679.4 72113053.9 72877007 239942409.7 65927823.9 127531276.5 92251515.3 137167290.3 96828361.5 132340513.3 73189986.3 51397975.2 84757639.9 90928591.1 78781030.1 136523572.6 75840743.5 98209449.3 86939446.8 110803020.7 92147108.2 60826729.5 81190190.5 92993009.9 61946013.2 61348399.8 118480090.5 75937752.8 98053373.8 100373665.1 112724200.5 96403551 85525423 99018475.8 76888931.7 96410204.7 160010760.3 97723950.1 125656522.6 125581485.9 149257875.4 89023267.7 85533774.2 77368014.9 127503509.9 99035373.5 83551216.3 113232187.9 88543443.8 65526710.9 76894240.4 87645331.4 65936311.6 92805664.7 133842010 77228413.2 77055678.3 79610712.3 84362632.5 79174343.3 110142238.7 97341390.7 165812864.7 109808308.3 40594376.7 165533977.1 74729504.1 121293822.2 79942759 97198684.7 109575598.4 86501739.2 95806523 84511326.8 84552748.1 70001692.5 78624011.6 50693999.7 61935470.7 90108047.1 121866102.8 104550626.8 138833263.2 72476810.7 213605820.8 67360673.8 88572508.7 93332658.8 95173244.4 98842254.9 114790179 99542247.4 129885030.9 84579048.8 65716497.9 94621016.5 97719284.9 93037237.1 64050872.8 94758321.7 77804022.1 89123603.2 75821380.3 120744338.7 99005391.9 83076207.3 137186211.6 109059909.4 85936930.7 96963794.5 79956506.9 109102190.6 84265966.9 109114000 76979239.8 194856920.8 78822080.9 67820895.9 116753381.7 82313795.6 72260425.3 85748566.4 68824618.9 110314193.6 73834477.8 105238934.5 119467338.9 80070729.5 84515375 59283659.6 127228777.7 129618444.8 65357443.6 102201228.8 127000570.8 76803478 66977136.2 153452702.9 68986659.6 79765027.2 140448162.7 70910957.2 78390573.8 66268825.3 88610464.1 104865006.5 140914470 114373652.6 86165392.4 45300177.2 42831310.7 113027184.1 100357010.3 107224408.7 65062074.2 114913598.6 89978422.5 137989117.1 114772437.8 88036047.1 114394259.6 57866205.2 99136828.8 79078478.9 147378964.3 150297516.3 80567380.7 90623277.6 66067381.8 130605805.6 84624837.7 82960589 85648012.7 57995811.1 459.2026_188.1 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 459.2026 188.1 2;2;2;2 459.2429_175.2 169934.6 1008970.5 702626.9 858323.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881826.2 931065.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765854.7 801302.7 1200400.5 1106023.4 969240.8 951572.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945549.6 961153.9 0 0 0 0 0 174133.9 0 0 0 0 0 0 0 0 113301.5 0 0 0 0 0 0 916380 876573.2 1068372.8 1124948.5 890966.2 915333.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 899639.1 0 424287.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200512.5 401994.7 1127121 1122017.9 1199107.6 927259.8 916855.2 352138.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810551.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078820.7 0 947867.9 1100769.5 928576.1 992215.1 0 0 0 0 0 0 0 0 0 0 0 0 232019.9 0 0 0 0 0 0 0 985581.1 1018402.9 0 247133.7 0 0 0 569860.6 0 512912.4 0 0 0 0 0 0 0 0 0 0 0 993020.6 958168.4 1203070.7 515894.4 459.2429_175.2 C07966 Cerivastatin M_[-0] Unique NA 459.2429 175.2 2 459.252_179.5 1607976.3 3692562.9 3074236.3 3014497.4 453072.5 355481.7 0 499129.8 0 0 0 437084.5 348242.6 372410.5 0 338663.3 297510.8 441040.9 0 683296.7 0 0 356257.3 0 0 3153541.2 3160903.9 403211.7 0 0 0 492661 340987.6 0 0 320115.5 0 386487 0 455118.8 0 449687.4 0 0 0 0 404318.6 381420.6 2779911.9 2859698.8 3880779.8 3499360 3423143.2 3483264.4 422957.9 1413465.3 0 0 412030.1 0 701862.8 348603.2 1602201.3 244792.4 0 0 298013.6 160107.1 691496 0 421403.9 0 102321.1 0 3294237.6 3248599.7 361655 127344.2 747915.2 376161.1 0 300925 179421.1 0 0 0 0 0 388557.4 0 701438.9 0 573525.1 0 0 720886.9 744622.7 2791756.1 2829880.9 3874992 3603481.2 3112090.2 3044378.1 0 648378 0 390958.2 936502.9 0 520045.2 0 356175.2 405789.5 0 449981.2 437816.7 409802.2 0 628643.6 0 338395.5 374418 646190.3 3129363.5 259737.8 1980419.8 381455.6 425954.9 0 330828.3 0 489868.8 344912.4 464890.2 756715.5 0 0 0 0 385590.2 472657.2 0 0 0 610960.6 1847886.8 3909752.7 3964686.3 3917726.5 2894457.1 2853520.1 1775525.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2256292.2 1744050.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72066.7 24143.6 0 2917148.7 2793282.4 2528798.1 3393607.8 2979717.6 2908385.8 164938.4 0 0 0 0 0 0 0 0 0 0 46442.5 686878.9 0 236694.3 0 98882.6 0 0 116637.6 2716631.5 2669323.3 0 611697.3 0 591301.9 0 1386855.9 0 1423703.1 0 86622.8 135825.9 53413.3 42297.8 652056.5 0 0 0 272183.5 198883.9 2721651.7 3004989.6 3551155.7 1504499.6 459.252_179.5 C08719 Sophoranone M-H Unique NA 459.252 179.5 2 459.2615_179.2 0 285095.4 459707.4 856375.7 905774 2285358.6 1335359.1 2345804.4 1207935.1 1828294.3 1967953.2 2228783.1 635845.4 869807.7 0 2357673.6 1819536.8 2083950.8 1796707.6 1721258.1 1774889.1 1011509 1339251.3 1262175.1 1614990.2 0 0 1656745.9 1831520.6 1485189.6 969094.4 3380928.9 2765601.2 7058219.4 2127000.2 4260667.9 7100431 2460253.2 396112.2 2367912.6 1695830 1740287 1325481.5 2303942.9 2735182.7 1945003.3 3104741 1442538.8 0 0 2078323.4 1156173.4 663661.8 0 17821114.3 1086863.1 2395195.7 0 1042480.8 1270441.6 1166745.9 1584553.5 856515.7 1151218.4 1240430.7 1033055.3 1135298.5 1301175.3 1159657.9 1137259.5 1124193.6 0 1209409.5 1377322.9 880929.3 858036.5 1561403.3 1273507.8 2295657.2 1322199.7 1410377.3 1295646.7 1459386.8 1999176.5 1637183.4 1392650.5 1677695.6 1444687.5 1727660.6 1145704.9 1591621 926037.1 1734588.6 1359805 1400590.4 1896348.1 2174428.4 868027.9 887928.5 812176.7 1135255.9 1045524.8 1027425.8 1274545 1209457.7 1109429 1631924.1 1584825.5 1551917.8 2437746.7 1755925.7 1319188.5 1459518.3 1672214.1 2251979.1 18281107 1463754.3 1497189.6 1297948.1 1238543.1 1633676.1 2113430.4 1391937.1 1121637.9 1399942.4 2106810.8 1169299.2 1355323.1 1160400.4 1202825.4 1325590.5 1322286.2 1307324.7 1119185.2 1143393 0 954269.8 0 1128546.7 946182.4 1392613.5 1196398.8 1325899.5 1727910.3 1313032.5 1562557 743270.5 719624.4 917730.4 0 0 639286.4 1124415.5 1082741.5 2407615.2 1466369.9 2932648 0 766265.1 3432123.7 1273717.8 1069997.9 3107817.9 0 1801263.6 0 2333909.9 820831.2 757009.5 1782382.6 0 2718936.5 779911 0 0 993200.3 1686847.2 84796.9 2662585.3 1968191.3 2400176.1 6699531.3 2899350.1 1344504.3 3158559 1394468.6 1861166.4 1841173.1 0 1753492.2 806499.5 1390077.4 1756824.5 412213.4 1237808.1 1012619.1 0 0 4055510.4 24083.9 0 0 653138.3 0 0 0 260938 3021395.9 4410743.4 2271603.4 2226496.4 1442357.8 3243964.6 4525023.6 1143072.5 10024008.2 1532890.8 1046521.9 2534514.2 1504141.3 989860.1 1834623.5 0 0 1631118.3 5939826.9 5080752.9 1507792.4 227308.8 363797.1 251492.3 690007.5 237661.2 3078617.3 0 953754.9 141007.7 1303469.1 628346.4 388043.3 1547784 623594.7 1988048.3 0 0 5104065.3 4875158.8 459.2615_179.2 C07996;C17411 Dehydroemetine;o-Methylpsychotrine;12-Dehydroemetin M-H2O-H;M-H2O-H Multiple NA;NA 459.2615 179.2 4;4 459.2727_114.5 2983325.1 2756752.4 3459784.2 3397695.5 1293284.4 872571.4 1033199.5 3926982.4 4411838.4 283583.4 0 1199796.5 325273.5 880292.1 1545572.6 1784819.5 0 600549.2 4246284 2326839.4 141932.4 3232640.6 1482193.9 2037136.5 45043.1 3188462.3 3273521.8 3133244.1 3444609 0 0 4886815.1 2552881.7 286402.5 2193446.9 1958705.9 2997591.9 3156 1438919.8 1731009.3 3912310.5 2587919.2 2102424.8 2471533.9 0 1198187.8 1537532.1 418431.6 1752961.1 2689362.7 1676497.7 625952.1 1207065.5 2007991.2 5586454.4 1317221.3 1060484.7 1060428.5 477470.4 2697829.8 1234416.9 5479307.4 1272159.2 5451204.9 1707142.2 2312377.2 4473369.6 1921120.3 359814.3 485257.8 5781368.6 1500929.5 576059.3 754261.9 2324234 1883402.9 1720966.8 598448.2 2351493.5 726873.9 335199.4 2356753.2 1061804.6 788499.9 1769024.1 4519362 1388384.7 421231.9 5729559 573484.5 3180561.1 0 1848717.8 509126.3 752946.2 1567187 857152.6 1746572.9 1830769.6 1381839.4 2342504.4 2481873.2 2614779.2 2385786.4 954328.7 2638080.3 3021133.9 331035 330039.6 4503471.9 513420.7 5246488.8 869735.4 2591435.9 161758.8 622974.7 4790945.2 1201994.7 713364.3 2472474.6 1808055.7 1460076.7 554628.9 2245402.9 891029.1 918369.9 4076259.7 689518.6 195042 1851469.7 1097786.4 1856749 1469758.2 7448731.7 1189256.5 1188626.8 2214333.4 0 1570168.9 325491.7 421680 324402.5 2237574.1 798430.9 487431.7 1286417.4 2344332.6 3269486.8 2932378.2 2210374.7 3398269.1 1523898.7 4890784 1243559.6 2873271.7 1570642.2 2532085.7 1541134.3 1881911.7 594849.2 458764.1 2483888.8 1578935.4 114611.7 3207098.9 0 551892.2 635609.2 2822703.8 2751724.7 0 7861.3 395425.1 2931377.2 2221827.2 764718.3 1617362.2 1174597.8 1953083.3 1502320.5 1894504.5 299604.9 545782.4 1449402.8 5431838.4 2249227.7 765484.5 126169.1 0 891421.2 1928337.9 1554249 7194324.3 4493154.1 634102.2 1035417.5 2447846.4 2041315.6 2161681.8 2003895.2 1490218.6 1424413.6 1551773.7 0 2689542.7 1834972.1 2375195.9 1976435 538924.4 2799822.8 1599534.6 1164578.9 9040655.9 463697.6 1046992.5 572464.4 999229.6 1974502 814198.5 3801425.9 0 2845474.7 2112436.9 1549942.5 707721.8 6237595.7 1146491.5 1631851.8 1214120.8 1857789.8 1818080.1 481057.4 1061398.6 1120626.2 0 541279.1 1232793.4 4507143.1 1761168.9 1384488 1675939.8 354665.3 761155.2 1568960.3 1808686.4 1715723.8 2021432.5 459.2727_114.5 C13422 Hydrocortisone caproate;2-(1117-Dihydroxy-1013-dimethyl-3-oxo-1267891011121314151617-tetradecahydrocyclopentaaphenanthren-17-yl)-2-oxo-ethylhexanoate M-H Unique InChIKey=MUVXQQVJNUBWPF-UHFFFAOYSA-N 459.2727 114.5 2 459.2952_181 0 0 0 637524.6 155382.2 134315.8 201677.2 131242.3 269987.4 0 190515.5 229274.2 260129.3 175531 214887.8 567451.1 160157.9 285584.7 0 507911.3 0 218816.9 195111.5 197512.9 0 314016 324419.2 742342.6 226381.4 932705.1 0 1829468.4 177703 368371.7 171016.4 197888.8 0 155850.9 207591.7 214130.9 138037.3 209208.1 212238.5 0 410378.7 343211.6 158876 171513.5 0 0 0 0 795138.7 606876.1 545520.8 150367.5 684140.3 0 107141.2 243621.7 85961 204038.6 159309.1 41522.8 249150.4 49112.9 213245.6 11585.2 90683.4 419805.7 39358 0 195684.1 0 507972.8 666843.9 624520.3 259411.8 59229.3 253407.1 712759 85108.3 308143.3 438853.9 73430.3 0 8533.9 1129762.6 75011.3 348325.1 119536.4 697525.8 252613.2 1157645.3 0 110593.1 57800.9 570753.6 505636.5 0 314985.8 485369 382960.5 141794.3 795418.7 442874 0 0 869206 47517.4 355957.7 364352.8 257144.8 62204.7 462159.1 979928.6 350500 692136.8 172729.8 333796.6 0 57814 280987.7 430181.9 27778.5 422976 36030.2 0 765472.5 211373 287755.9 176267.1 162275.9 14711.4 923499.9 321125.4 951608.7 571987.1 0 177444.9 64932.4 0 0 0 349597.2 345463.1 169084.8 542210.1 0 0 829233.1 0 143650 0 119081.1 55690.9 280490.4 1376216 0 393580.3 221100.1 0 187192.4 135884.1 163557 0 0 0 135401.9 1121359.5 167241.2 245191.4 249966.7 169479.7 0 0 720320.7 143885.2 352732.3 96237.4 153227 310964 0 539041.4 137106.8 97220.8 651576.9 284120.5 0 0 0 0 159659.9 100913.9 95787.2 631611.7 477800.3 144005.4 0 0 652203.3 1031209.3 340554.7 135515.4 28065 127212.2 388690.4 181312 237675.3 417597.2 722498 95805.2 17751.5 32090.6 85622.4 858019.2 0 409817.7 789533.4 326053.6 510737.8 232948.4 401593.1 242102.4 0 62126.7 0 272325.6 1051921.3 436226 553120.4 0 538889.8 233923.8 0 84079.1 132787.5 489426.8 613230.3 436286.5 0 0 0 430947.4 0 0 0 459.2952_181 - - - - - 459.2952 181 4 459.2961_240.9 8639531 0 0 1294723.9 1299230.8 1167988.3 1382849.7 1502871.2 1769258.5 0 1631089.4 1618250.2 1383632 1464421.9 1588377.6 1678094.7 1968611.8 1365927.8 0 1488024.7 0 1810957.2 1462827.6 1413049.2 0 1369665.5 1774744.2 1987082.2 1802191 1257231.3 0 2279806.7 2146357.6 2707413.6 1305283.2 2159695 0 1423502.5 1347509.1 2006928.5 0 1192200.8 1534212.6 0 2311499.3 2247834.3 1397930.7 1343208.1 0 0 0 0 2077380.1 1771471.9 899400.1 185940.1 3105951.5 0 3651071.4 3134873.1 2741565.9 1761516.8 1380770 1770647.6 2903586.3 2406267 0 2153085.6 2490277.5 1679455.3 1424197.9 415448.9 1279005.3 1657337.3 2727013.8 1697006.2 719873.6 2321888.9 2566019.3 3129070.7 1963068.5 4666612.7 1864052 1711283.8 1347569.1 57316.3 536489.1 1123185.7 3718716.4 2482659.5 2095416.9 404497.9 940409.7 1781408.6 0 2914917 2629307.8 876538.6 1087502.2 0 506583.5 1724892.8 2309427.3 1017777.7 4580738.1 2847278.7 2022907 0 2664650.1 2719685.3 1588484.4 1946945.8 1828986.4 1960912 4207342.7 793612.8 2393151.3 3066991.9 2225247.9 1845212.6 29844.3 1887076.3 1095595.4 1361490.4 1945552.2 2370258.4 1601810.1 1832345.3 3141223.3 1828728.3 570413.9 1244623.2 1889836.6 988579.4 659355.9 3675388.6 2429736.8 957278.2 2076720.6 4234677.7 1547473.1 0 599071.5 224285.7 884127.5 4087896.7 2817246.7 3284678 532715.5 0 1770216.3 0 1534635.5 292100.4 4573753.2 678410.6 1166754 2963299.7 507040.9 1704005.1 305766.7 0 1637380.4 3550182.8 1606075.3 0 0 0 2702953 2507420 2695071.8 1149879.9 1532938.3 3582385.5 0 965294.1 2974234.1 1591196.7 3476428 1367360.8 2742752.3 588548.2 1787890.8 2977113.5 3216854.3 1484125 2334607.7 437518.3 0 0 0 1475227.5 891628.4 1668611.2 2102338.8 1097315.1 2010263 898247.6 0 0 1913328.4 2022321.7 1861328.6 1243988.2 1380216.8 1627975.2 3931391.6 2734688.8 1929846 1388346.6 1281242.1 4111715.4 2253269.3 1260848.2 2826139.9 2699332.5 4555238.9 2711185.5 1341563.1 633319 2954620.3 876791.8 720915.3 846032.8 2304620.9 1623481.9 2979257.8 2282347.3 3950832.9 1087676.5 2785630.2 0 980593 1130270 20205.8 1476313.4 0 2141649.1 2075248.5 1374260.1 0 2476928.4 1161283.7 1435777.1 0 0 0 459.2961_240.9 - - - - - 459.2961 240.9 4 459.3128_209.3 45403.8 0 684492.8 0 717203.7 1390876.3 990208.5 572148.9 235422.9 353071.2 85999.4 890434.7 513133.4 885809.9 834997.5 731417.9 1141880.1 667458.4 215052.8 356853.2 647931.8 2317524.4 1041892.1 1699036.5 889090.8 455118.6 587265.6 1368800.4 975146.8 0 1274231.4 945219.3 1873812.1 2249515.4 1965311.1 1373352.8 1215531.1 936823.1 731415.3 240953.6 381010.3 1147038.7 284487.8 0 175381.3 1588074.8 387816.2 100397 58446.2 277924 0 405581.7 0 96590.8 404906.3 544829.2 181319.3 904890.1 1191970.5 640543.4 297888.6 2772879 678309.1 620555.4 710778.5 1991298.8 1638873.1 1355017.4 1166255.7 0 707772.2 0 317342.6 276034.3 539999.5 0 386171.4 505544.7 895508.8 1440045.2 480262 872682 276960.2 1267790.9 890838.5 423370.2 776045 1713518.4 1281092.7 530516.6 964541.4 0 814739.1 328747.5 545881.8 947139.1 2136483.5 147466.2 745161.7 189413.2 0 519177.8 887311.8 1018462.3 0 26456 1360945.5 219574.8 0 2028964 641330 369791.1 797202.7 525195.7 537267.9 0 1479896.8 0 1086122.5 1760329.1 886209.8 1017906.2 315750.7 102153.6 698087.2 540421.3 72212.1 356267.2 964948.3 698903.1 0 881742.6 1186811.2 1153323.8 0 1925481.3 0 0 1957795.8 370762.6 846002.5 585249.1 385586.5 567474.9 1884706.8 0 552288.6 51513.7 439874 0 0 757002.9 1952772 0 2963450 606425 845154.8 2888250 1197269.1 550548.2 1063111.7 692631.1 721977.2 548639.8 474114.4 1623235.9 1182859.2 0 0 0 642399 0 633167.6 418389.4 578434.3 328713.6 661175.1 676925.9 873850.4 459613.8 653990.9 691106 703751.4 705868.8 397492.7 574582.7 480013.8 534570.8 0 492393.4 824397.9 575566.6 840088.7 354553.4 435817.4 0 0 0 353658.5 239400.2 0 0 552766.6 2278364.4 876716.6 245520.2 284369.2 770498.4 1658446 793858.9 0 730445.6 1709155.3 117851.3 523458.7 0 807313.5 448590.4 363284.3 1001044 0 637989.5 150934.7 753207.5 1298329.4 367404.2 0 902877.8 0 894503.1 2099791.8 647605.1 0 658767.5 0 631760.1 1117539.5 2033240.5 0 1167856.5 0 554668.7 478795.7 0 0 0 97911.4 459.3128_209.3 - - - - - 459.3128 209.3 4 459.3323_230.3 991082.6 1033867.6 934433.9 1020912.5 819414.1 1451812.5 862497.2 860897.7 1033703.4 706810.8 865982.6 1011692.5 1028711.7 1142398.6 1116496 1028200.5 909365.5 1062629.8 993997 639657 131954.5 909451 1115995.9 1053701.3 2337828.8 1013874.6 844317.4 1354916.3 912329.5 690006.8 1154021.9 863383.7 701128.9 672974.4 1788444.8 913771.8 644153.9 2224350.7 1153344.6 844621.5 1125254 927861.8 797815 658538.1 989100 1577915.7 788169 965034.4 1178615 854977.4 960906.4 959111.6 620389.8 1074442.5 1329474 1600091.6 1011321.6 1151879.6 1425823.5 880242.7 907332.2 1309369.4 608988.4 1286386.1 977456.3 1102452.7 860253.3 1406325.3 1093281 496297.2 1128465.4 746575.5 926147.2 632558.2 840323.1 703943.7 1008237.9 1017913.4 939174.9 843541.4 1161099.6 950813.4 1034844.1 1298853.7 784316.2 723576.6 1262712.5 1618210.1 1239508.3 1580548.6 1215619.2 872476.2 1496041.5 877426.9 821014.7 869990.9 2220688.4 211150.5 542464.8 360476.3 771368 681208.8 763867.8 1058334 1408703.5 980977.3 689483.3 806739.6 0 868812.3 1094811.9 1098154.1 1033716.2 979038.6 1052754.1 1319309.8 804787 1038694.6 1020755.2 971918.6 1196032 872738.8 585893.4 757999.1 438462.4 400220.6 1272472.4 988005.2 1114438.6 821953.4 1381075.9 821274.9 1097372 656824 756279.9 2221276 1638006.9 0 937640.5 710768.1 1050213.3 724468.1 1106884 1150469.6 1145481.5 2181378.5 815744 582163.1 754210.5 265218.9 342505.1 383803.3 1407972.4 1217043.1 2083216.8 1384991.8 1160756.3 1931132.1 1113684.1 649371.4 1201285.6 1109125.6 1001605 949062.5 1063237.6 1501260.4 897943.7 622956.5 981752.5 1918426.2 1146748.2 970100.5 1048708.8 565210.9 713103.1 908836.1 902838.7 1009588.9 1458403 1007399.3 917265.6 1021384.4 813442.9 955566.6 774095.8 936437.9 1052045 795670.5 0 912520.4 962325.7 1249514 760979.4 821637.5 1087673.9 936185.9 967716.2 1006403.1 473513.6 799399.8 0 612434.5 837914.8 928142.4 1068574.5 717007.2 773812.7 1224469.8 808681.5 1048262.2 1054165.7 951080.1 0 989840.5 781106.7 678617.9 1956162.5 2052332.9 901083.4 824132.9 0 1537328.3 938164.8 624505.4 1004722.4 1207135.7 1910189.6 750892.6 0 1192047.7 795276.1 936130.5 449336.4 874567.6 0 891202.6 970791.4 1432588.5 0 939327.6 911723.9 1224051.5 832605.7 1054539.5 0 652684.6 657172.9 459.3323_230.3 - - - - - 459.3323 230.3 4 459.3476_288.5 1506749.3 434747.3 456818.4 473817.9 657743.2 611886.3 573407.7 575695.7 1213854.5 0 11167.6 106856.1 633623.7 842956.9 560758.4 2677245.1 487204.3 666540.4 0 812484.8 0 0 401198.6 154255.9 44088.8 402184.2 377535 0 48822.4 0 186425.7 562472.7 728495.6 0 1070152.2 1013971.5 631.3 449793.1 1129519.3 1743125.9 556875.3 131413.4 531064.4 564398.9 0 831691.4 1322989.9 480721.6 327698.9 411032.2 577499.1 544674.6 523073.4 474768.6 1452076.7 1466750.2 0 505724.3 1712459.3 191282.2 742743.1 179589.3 1373237.2 1686547.4 1034323.4 506455.9 1497192.7 306070.2 1670045.6 0 210317 1503496.5 0 87509 415205.2 348964.4 515959.8 271487.6 282951.3 379769.1 301583.5 303717.8 230107.4 622620.5 339522.3 1499073.6 375426 194268.8 211493.4 259707.8 141482.6 332438.4 173744.8 0 610430.7 325832 276011 326615.3 272065.7 388917.2 383055.6 971187.3 773998.3 949036.7 186477.2 143560 614909.7 0 0 282284.8 471915.7 926805.4 429556.4 363974.3 1509841.5 0 150987.2 449110.2 0 713235.5 707156.8 369949.7 2246541.4 444746.5 0 0 841041.2 651490 791621.8 168435.1 126399.8 225915.4 626292 1490854.8 0 1597774.3 0 0 646046.3 160909.5 175422.8 0 533468.4 998594 174932.8 0 273726.3 295060 221563.5 0 116066.6 405678.5 443257.9 0 1040520.5 721074.3 651600.4 448301.8 457988.7 487721.8 760770.9 288405 568797.6 405703.6 0 595171.2 322609.7 0 0 1090392.5 395232.7 232430.5 99598 354516.8 223329.7 0 0 571769.2 385421.2 0 6700.5 324010 0 482704.4 707873.5 972531.3 742280.3 560687.7 0 502695.5 118623.8 829687.8 2663735.5 753461.2 1805091.3 0 0 0 374013.2 0 0 0 540641.6 543962.6 1433550.4 330436.6 2110887.7 955409.6 1878840.5 179932.3 0 0 0 401097.7 428103.8 0 154491.2 314923.1 0 1023438.8 0 741786.7 475350.7 429312.7 504544.2 245383.4 0 361614.2 0 157396.6 0 0 0 433122.8 0 0 195195.5 726167 0 491613.7 250075.4 281184.5 277786.2 0 0 496523.2 632671.1 459.3476_288.5 - - - - - 459.3476 288.5 4 459.3824_188.2 188663.6 738203.9 441653.2 384095.8 381390.4 410422.5 355741.8 511435.7 547891.4 455034.2 781654 418915.6 398544.6 521867.5 557533.7 275732.2 531554.6 603889.6 508093.4 459450.2 0 412363.3 596031.7 523947.9 1319708.9 467514.6 382310.6 745024 450020.8 1010230.2 0 428984.1 529169.5 390932.6 634864.6 681583.4 570649.6 354665.1 486502.8 561824.8 235659.8 345640.3 358259.7 0 437333 447111.4 0 0 272532 417765.6 545521.9 439597.9 599497.7 460238.4 578401.3 452113.9 448776.4 201174.5 496581 488107.2 459263.3 723727.7 327298.5 464603 441394.3 484217.3 434940 397349.9 398392.2 942670.9 814980 610771 418355.4 434985.4 471037.9 380736 1360620 269305.6 699840.8 456097 649624.6 505433.7 622831.6 0 244969.1 366098.7 481513 0 727971.9 321578 524827.7 415386.9 546590.7 468758.4 341478.4 0 476037.9 356658.4 306692.4 890046.7 450708 486768.6 509973.2 518683.9 0 0 468587 468749.6 0 835116.2 386798.2 601235.6 582490.6 666936.3 575278.2 392249.3 314964.2 695985.4 487886.9 374470.7 548455.7 457998.8 238386.8 295765 316881.2 341407.8 751252.9 560254.9 346495 367736.9 0 352861.7 257649.3 587479.4 0 827618.5 0 0 1348781.8 342362.6 582163.3 422380.1 334247.5 676771.1 447894.9 419753.7 600899.4 417901.1 401298.4 0 270215.9 309941.5 483340 683022.3 985281.8 824474.1 433983.1 1326482.6 0 397959.5 406094 492302.9 461211.3 559880.6 553723.1 1001078.9 0 0 573583 514357 367460.9 327679.5 357822 407068.1 317432.6 440846.9 0 522661.1 392176.4 564112.8 456493.3 415671.9 491132.2 496819 578313.4 373996.5 486634.7 452984.6 0 356796.3 385990.4 507800.5 413273.1 232055.8 436841.2 369033.6 673933.6 0 507182.8 706552.7 0 0 244090.8 619672.6 623531.3 179820.8 785116.6 636880.6 442024.5 409400.9 778011.1 312898 0 684664.1 388192.5 377721.4 0 522514 466536.8 800880.2 0 463404.9 109725.7 147044.4 598352.2 513201.5 0 429219.2 653553.5 552261.6 497015.1 725209.8 325175.9 583614.5 0 462425.9 411780.3 721339.9 897899.8 430815.9 0 240866.1 659553 491767.2 367348 0 143857.3 459.3824_188.2 C20715 Protopanaxadiol;Dammar-24-ene-3beta12beta20-triol;(20S)-Protopanaxadiol M-H Unique NA 459.3824 188.2 3 459.8518_142.1 0 0 0 0 108012.7 0 0 259132.7 0 0 191113 99373.9 50381.4 0 0 176408.4 23438.2 0 41449.5 0 150077.3 68067 113125.1 0 0 0 0 0 0 36446.4 105869.1 0 275913.7 112025.2 200019.1 0 163570.4 0 0 0 0 0 0 0 76930.5 0 136468.4 65443.9 0 0 0 0 0 0 0 278789.1 81092.4 237681.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134904.6 37675.2 0 43486.5 53303.6 116379.7 0 0 0 127998 0 0 0 0 0 0 0 72035.1 0 0 0 129673.8 0 58921.3 75805.2 84965.4 0 183554.2 112822.2 95156.5 199711.2 41139.3 89431.2 196460.6 154551.6 77358.3 38400.9 0 133766.9 66487.3 353249.9 89281.2 103194.3 168757.3 88301.7 55428.7 48058.3 0 137022.3 124290.1 126491.2 406074.2 91708.4 74075.8 93410.6 137408.6 288437.8 146123.2 48207.5 0 0 0 0 0 0 0 59631.6 97888.5 296342.5 142628.9 82125.2 189657.5 149600.1 301304.8 213251.4 62097.9 232825.9 58294.5 0 209451 33337 48944.9 699.7 267748.9 114112.9 206728.2 99949 0 0 46588.3 110511.3 157449.8 161374.3 136237 56347.1 54590.4 98624.5 71255.3 86050.8 32902.1 167049.7 274484.3 310126.6 60845.3 31199.7 0 123371 35084.9 80531.3 145332.8 0 45927.9 0 0 0 0 40057 301130.2 0 215863.5 96962.5 0 0 0 111455.3 0 0 0 0 0 0 92024.3 106483.4 0 0 77505.2 0 0 0 77464 124323.9 50927.2 0 0 260429 0 147172.9 68588.3 360920.2 90093 103822.3 0 0 59432.2 106505.2 23078.1 0 0 0 0 0 459.8518_142.1 - - - - - 459.8518 142.1 4 459.9122_31.9 840674.9 14926959.8 13903122 13805666.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11611385.6 7597370.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12474396.4 10430060.7 7262144.3 10018016.3 10674298.4 10337608.6 0 0 0 0 0 16970.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14251893.9 8478323.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13902319.5 8999018 8201456.7 6285795.2 6902848.6 8436283.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12594273.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17681542 13057791.4 7633246.6 6719944.9 10685695.9 7075756.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2246741 10525990.5 8945609.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18041141.2 14679282.2 7723294.1 7714006.5 9100581.2 8588828.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13439710.4 9899398.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15595143.9 12115253.6 8814831.3 861813.8 459.9122_31.9 - - - - - 459.9122 31.9 4 459.9948_24.1 562894.7 0 3154537.3 1023446.3 2686496.2 1774429.5 1157077.9 2127855.2 2078200.6 2605725.2 1481887.5 2245270 2522136.4 2915857.1 1206289.6 1234927.8 1991344.8 2754993.7 2053399.8 1544935.3 3079188.3 1996309 2033471.7 1154281.1 2608292.8 869060.7 516208.9 2030441.1 2596123.6 2288621.2 2744428.8 2275892.3 1828322.1 2131547.2 2482796.1 2361501.7 1626697.6 1546969.4 3315706.1 2791739.4 933797.6 2283097.2 1988027 2049139.1 2461127.6 1896354.9 2204154.1 1952905.6 1340962.2 699402.4 2717012 0 519807.9 611303.7 1859518.6 2561067.4 2049812.4 2715879.8 2033448.2 2270723.4 3520212 2978141 1407833.5 2537085.8 3134985.7 2386867.5 1971208.6 2047843 1600253.5 2016976.6 3008081.8 2240436.8 1539295 1369797.6 462959.1 582227.8 1326967.9 2271963.9 1797998.1 2130415.1 2330958.4 2214591 2638713 2106969.7 1853953.2 1909559.5 2464906.9 1925851.8 2114779.5 1843388.4 2452967 810695.4 2097608.9 2366117 3162389.6 1531422.4 2120749.4 796171.7 848678.6 415133.1 1632322.6 804908.2 478662.2 1306782.4 2220617.1 1180545.3 2617908 1868175 1720684.8 2704467.1 1566831.1 3017723.9 2690546.8 1745748.6 1976222.8 2037860.2 2293455.3 3075171.9 2452080 1953514.4 2000574.7 3477215.5 2139094 1222635.3 3041470 2038540.7 2202645.1 2007713.3 2020277.1 2528297.2 1228057.7 2765696.5 2588743.2 3266946.2 1681285.9 1813070 2024035.8 0 999394.5 653376.9 2490145.7 2671733.8 1735996.4 1525995.2 2158554.8 1226700.3 801351.9 418732.9 669879.5 1027818.5 562894.5 1183113.9 1824003.5 2890683.9 949934.8 1977687 1348709.6 2011125.9 2057287.5 2659935.2 2416943.1 2294647.1 1148621.6 1481368.5 2725248 3035319 1330112.5 2164977.6 2816624.9 1749446.5 1506486.6 1623258.3 2546829.2 651583.8 692641.1 1238723.1 1602868.5 2525148.8 3291735.7 1460228.7 1210595.7 2789848.9 1452887.7 1880827.6 3183102.6 2108637.3 2459632.3 1342892.4 2731918.3 2424130.1 2293126.7 2350891.4 3117927.6 2534832.9 2537645.5 1759793.4 531778.1 0 0 2531865.8 732416.1 674322.9 2633620.9 668204.8 2407048.4 2125231.8 1854727.3 2982553.8 1911224.6 1124445 1930727.6 1465002.5 2452354.9 1108322.3 3525594.1 1627770.6 2018450 1543067.4 2181212 2693036 1140863.8 2627578.8 1742273.2 444394.1 1672139 3523829.5 2115739.2 2418387.7 2214405.7 1621795.1 2536668.8 1725433.3 1633073.9 2127042.4 0 2268668 827698.5 2559325.7 1520843.1 3102386.5 2904754.9 2563723.2 1999682.4 996271.4 1006398.5 1723075 1699387.2 459.9948_24.1 - - - - - 459.9948 24.1 4 460.2059_187.7 17939116.7 24404439.6 15475082.1 15427836 21750638.6 26749754.3 23284105.5 26786751.1 28211586.9 25538729.4 25535796.8 20497963.9 22889403.4 31647009.7 26074369.2 22890050.4 29252807.6 31699690 22798372.9 35868446.1 26380050.5 24579386.8 32796006.9 20327842.6 57091351.6 18165719.3 18085732.1 43488696.7 25369197.4 40800390 32388944.7 28408586 29467875.4 23065991.6 25519770.7 40211752.8 40210699.3 24232428.2 29773314.1 32855237.3 19464452.1 19725090.5 24382164.8 25489486.3 20468300.5 24124585.9 20199795.2 16057552.8 17368083.8 17677520.8 21893438.4 22315497.6 28191054.5 27468329.6 33025085.7 24521793.3 26311539.4 23206715 24311937.8 28229577.2 28162239.2 37325666.8 25844550.5 25278136 29318270.7 29088468.6 20093901.8 25036467.6 20923477.8 37254742.7 38110083.3 31375874.6 22135113.5 25295971.6 19340848.8 19525636 64986083.4 17773136.2 33915412.1 24867668.2 36055398.9 27114155.5 36006796 20142124.3 13637176.6 22633712.3 24774235.6 21473470.2 37145884.4 20461842.6 27335303.9 23319303.7 30239078.6 25198534.3 16705397.8 22023818.6 25882194.7 18010863.6 16409245.2 32195430.6 21469588 27156250.3 26727132.5 31200205.5 26186792.7 23624274.5 27899721.7 21514457.2 26090238.3 44691233.2 26963326.5 33994514.6 34549194 40566834.7 23970726.7 23644461.8 21210987.6 35770792.7 27208928.5 22928967.2 30889811.9 25239463 17871478.8 20593342 24983973 18656928.5 26427266.9 37852876.4 21325224.6 20707944.7 21552927.4 23573879.2 21597009.6 24741198.6 27415680.9 45276553 30575560.7 10928894.6 44487314.6 20155872.5 33302710.8 21617576.8 26400558.8 30228371 23790085.3 26434001.3 22923615.8 23106841.2 19788382.1 22614709.9 14055641.6 17214699.7 24896348.4 33079561.8 28113372.1 38765900.2 19677385.1 59462948 18069777.1 24752355 25256589.4 25411446.8 27289266.2 30659267.6 27162146.6 34940431.8 23042034.5 17493610.6 26582462.8 26701635 25267061.6 17051856.1 25726876.3 21200588.2 24911188.1 20680559.8 32266258.5 26692528.4 22489454.3 37249953.4 29577778.4 24006015.1 26394845.1 21690479.2 29590142.5 22803831.6 28816071 20462573.2 53031421.2 21607446.2 18506680.1 31077641.3 22495031.7 19599203.9 22914819.3 18700833.8 30334992.2 30262104.7 27766981.2 32829557.2 21770005.4 21815985.4 17067074.5 34378153.9 35491146.9 18279396.9 28122188.8 35022981.7 21954426.9 18396966.2 43127343.2 19754455.2 22131555.2 39891484 19404379.9 21372357.8 17928996 24238985.1 28734330.2 39427426 30318926.1 23382080.5 12790214.7 12239001.1 30445780.4 27043739.6 28611367.7 17642603.2 31138754.1 25671536.2 38052826.9 31872942.5 24015427 31265747.9 14574953.1 27470488.4 21593743.6 39451872.2 40823794.3 22232216.6 24746495.4 18019277.7 35023284 23376577.3 22913894 23900374.8 15983056.7 460.2059_187.7 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 460.2059 187.7 2;2;2;2 460.2553_179.5 277668.9 988568.1 809482.7 1019469.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965680.7 1020681.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650945.1 850047.9 1121119.8 642793.1 610916.4 618196.4 142769.3 292406.1 0 0 0 145925.2 0 0 309457.8 0 216025.7 0 169118.6 0 209914.1 0 132974.1 183038.7 0 0 563383.5 653685.3 0 0 239052.2 0 167076.7 149642.1 0 0 142469.4 147386.3 0 0 154750.5 0 211212.4 0 169596 139019.7 0 218886.1 0 5029891.3 529759.3 631492.8 1151645.5 934634.9 980923.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908807.1 0 448134.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426386.9 1061713 1240794 1452568.6 876058.4 1179518 144009.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719058.5 376357.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058010.7 522983.4 909497.2 1168108.5 997906.1 825230.7 0 0 0 0 0 483086.8 0 0 0 0 0 0 28686.6 0 0 0 0 0 0 0 840225.6 1004405.5 0 0 0 0 0 405736.1 0 314703.3 0 0 0 0 0 0 0 0 0 0 0 847449.1 969554.7 865796.4 0 460.2553_179.5 C08719 Sophoranone M_[-0] Unique NA 460.2553 179.5 2 460.2647_179.4 42780.1 99240.1 235669.8 192890.1 259690.9 442639.3 293953.8 396057 235113.2 422940.9 430295.6 412630.5 148897.1 277325.5 0 376359.5 296645 262186.7 383545.9 334699.7 406113.5 281198 373278.6 333546.1 283434.5 10050.5 131880.5 0 347773.7 421063.7 299828.4 516255.7 438465.3 815886.8 306434.8 577824.8 856793.2 617041.8 196783 288580.1 328361.4 278423.7 0 425093.5 525157.2 390831.2 452848.2 254833 122937.1 89279.3 343709.6 0 0 75626.1 216472.2 183504.8 816197.9 207498.9 0 308206 0 444647.2 178090.2 233185.5 304464 215326.1 232263.3 265203.5 392823.6 0 235186.2 149245.1 345766.3 321768.8 127797.7 0 358724.5 282589.5 752742.5 203014.4 406176.3 307885.2 438273 345297.8 421348 329173.4 524606.3 326801.3 542633.8 265852.5 428821.5 308010.9 450981.2 274585.5 344586.8 511073.5 601137.4 151925.8 64398.3 0 179739 183944.1 100683.4 0 223714.6 235729.2 395605.2 334626.6 412015.1 795133.5 517976.2 274956 619139 417880.2 672458.3 426638.5 319742.6 165646.6 259482.5 307452.9 438203 645036.8 342551.8 139480.9 0 678183.1 0 335744.2 255069.7 208161.2 316973.3 297988.9 281528.9 122997.3 253426 167999.1 181101.7 144644.3 231035 134343.6 314891.7 242204.4 331120 430158.3 238026.9 590138 318379.2 0 0 0 0 0 284090.2 152183.8 610173.8 439061.6 510230.6 214526 137177.2 0 207888.8 268288.3 559884.8 0 278339 316004.9 491816.5 237148.9 0 301290.9 279763.1 578016.8 0 0 0 158360.9 452236.7 0 315171.8 396512.2 329834 0 0 78572.1 427301 0 253417.7 485113.3 0 324132.8 0 226389.4 286770.4 144910.7 143136.5 444374.3 0 0 550776 185726.3 0 148936.7 292709.3 163301.9 126733.1 0 199650.5 487810 601762.2 331558.6 420529.6 273687 470948.7 508077 245232.1 933733.6 289995.1 221295.2 383803.7 309845.9 0 290941.8 0 0 301476.8 680878.3 597605.2 334698.8 172942.9 202159.5 0 235706.1 207779.5 425788.6 0 252799.1 191769.3 258734.2 212685.3 187396.8 263404.1 217113 335161.7 0 0 566671.8 532759.5 460.2647_179.4 C10811 Jervine M+Cl Unique NA 460.2647 179.4 4 460.2763_118.8 391412.8 196310.5 120763.6 68951.8 62153 821774.3 364348.1 1258936.7 904089.3 0 0 354566.3 86772.8 48279.4 226611.1 253946.5 0 134828.9 588120.6 189402.8 0 736980.3 434571 1484659 41598.5 142251.3 307944.7 856764.9 610782.3 0 0 996035.4 1244504.5 123559.7 539365.4 734057.3 1016969.9 0 153692.7 207889.9 1039635.8 1201539.5 0 374567.4 0 679683.1 205543.8 5615.5 0 196500.1 102551.8 146745.7 259039.8 252850.4 1459471.3 263642.1 149700.3 109453.9 0 701028.5 0 1398581.2 227195.4 1324500.8 261886.5 304811.4 1234078.4 432453.6 0 0 1567411 276249.8 72422.1 110150.4 224038.1 283341.9 509953.1 104060.7 408213.2 413833.5 251252.4 629165.6 0 105950 310446.6 1209509.9 172736.6 64757.5 1565744.3 73336.8 705301.9 0 464036.8 77865.2 98106.9 452584.9 127832.3 156491.7 121297 190174.2 347279.1 253984 163802.3 322274.5 86426.1 690680.5 672408.1 0 0 1329627.3 0 1123592 0 112021 0 0 301319.6 0 0 482607.9 668362.8 123135.6 0 226081.1 0 110269.2 1029398.2 28921.1 0 507967.2 0 299170 179113 1907672.5 15080.8 348418 647476.5 0 655883.3 0 0 11295 383110.1 0 0 250022 698246.8 443743.5 413721.6 341517 738810.9 265396.5 1274238.8 295762.6 591101.9 249714.8 295457.3 191159.1 315413.7 0 0 536498.9 206088.9 0 851863 175099.6 0 0 0 504179.6 0 0 0 180712 51671.2 0 292001.6 0 222928.7 190331.5 0 0 0 77942.1 1427086.8 316092.3 111177 0 0 162920.2 0 439183.1 1577773 1324470.8 0 445007.2 313931 449325 101377.9 348996.7 122731.5 244105.3 320458.6 138933.4 550273.7 458593.1 677108 380979.2 96849.3 698904.9 459282.2 783320.8 2286233.7 0 435147.5 134931.6 0 367452.6 110218.3 1022663.7 0 666692.2 383429.1 111616 116924.4 1654131.7 136199.4 302612.9 117555.7 194154.5 283954.2 69168.6 160840.2 148799.9 0 0 328272.7 1352688.2 413265.5 156635.9 327383.3 0 0 283595.2 128863.4 187428.7 424389.1 460.2763_118.8 C13422 Hydrocortisone caproate;2-(1117-Dihydroxy-1013-dimethyl-3-oxo-1267891011121314151617-tetradecahydrocyclopentaaphenanthren-17-yl)-2-oxo-ethylhexanoate M_[-0] Unique InChIKey=MUVXQQVJNUBWPF-UHFFFAOYSA-N 460.2763 118.8 2 460.2812_200 391749.1 1375045.4 1014159.3 1368780.1 138347.9 0 511180.9 0 0 0 1053634.6 0 277214.6 132392 0 0 0 0 1053328.3 1215452.7 305970.7 0 313927.6 590905.9 0 1513847.4 1122861.5 0 0 1048550.1 0 0 994262.5 0 0 988663.2 363239.8 0 0 0 0 0 0 0 0 0 159991.8 0 1064235.3 988058.4 1010674.6 833325.4 1092768.5 1005048.8 0 0 0 0 0 0 0 614285.1 0 0 0 0 0 0 0 0 233071.5 0 0 0 1240142.4 1466612.8 297319.6 0 0 0 70785.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992277.4 962055.8 1047684.8 1074407 1186276.3 1097354 0 0 0 0 0 0 0 0 0 0 0 536128 0 322430.9 811150.5 0 631306.7 0 840730.5 88799.4 1491509 0 0 0 0 368740.3 0 0 0 0 0 0 369658.5 0 0 0 0 0 0 0 0 0 0 1110782 1160333.3 827268 915353.6 943715.3 749906.5 0 874635.7 0 174572.7 0 0 249878.8 0 0 0 246304.9 0 940198.8 0 0 0 0 0 0 0 0 952525.9 1122816.4 1377007.3 852302.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181241.4 0 164089.6 0 0 1278324.8 1200425.5 1325046.2 1229945.1 1044847.7 1197373.8 0 0 0 0 0 0 0 535370 611106.2 0 0 0 321582.4 0 0 0 0 0 0 206204.6 1239748.1 1130012.6 0 0 1192071.7 500621.6 0 655040.8 0 425931.6 0 0 0 0 244018.9 162930.4 937301.7 572242.3 0 0 270352.9 1145683.4 1477981 1228941.7 0 460.2812_200 C12271 N-Arachidonyl dopamine;Arachidonoyl dopamine;NADA M+Na-2H Unique NA 460.2812 200 4 460.3068_186.2 0 0 0 0 145172.8 0 0 0 0 0 0 554911.6 155346.9 0 0 0 0 0 0 0 0 0 0 152818.3 0 0 0 0 0 0 0 0 0 0 199088.6 0 484565.4 0 0 217044.7 0 647198.3 0 0 0 0 165253.5 0 0 0 0 0 0 0 0 0 0 0 189370.9 327538.5 0 0 0 0 0 0 0 0 137404.9 0 408967.6 0 0 0 0 0 0 0 227138.8 0 82033 0 0 0 0 0 0 0 453630 0 340923.6 0 94093.7 211608.2 0 619566.8 0 0 0 0 0 0 0 515637.7 0 0 0 0 0 0 0 0 0 0 0 0 528303.1 0 0 0 0 0 19842.7 0 0 0 0 0 0 0 226471.5 0 0 0 212362.6 0 0 0 265309.1 0 0 0 371994.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576344.1 0 0 0 156993 505853.8 0 0 0 0 0 144522.6 545463.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144776.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541279.9 250635.6 357646.6 0 186415.8 195760.1 0 0 0 0 427187.8 0 0 0 0 543073.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222381.1 0 0 81329.1 0 0 0 0 460.3068_186.2 - - - - - 460.3068 186.2 4 460.3279_195.8 0 491191.1 27377.3 0 129507.3 0 753852.8 383764.2 136555.7 529122.3 0 80007.8 208248.8 0 35530 0 127399 0 353532.9 565490.7 58760.5 283067 0 79978.5 0 0 0 0 0 0 171118 0 0 264669 0 0 725734.8 99582.7 53559.3 0 159932.1 92483.9 0 164557.6 509920.9 79463.8 0 0 0 0 0 222505.6 114990.9 87366.8 0 0 287479.7 0 0 121614.2 0 0 0 285488.5 0 138857.9 1265425 0 0 132486.6 107523.1 206260 0 0 112100.8 0 0 0 107763.8 0 82426.6 267476.6 0 0 123660.6 151284.1 0 0 776640.3 186820.8 0 0 0 0 0 0 215572.8 0 0 0 0 0 0 0 0 245002.6 78284.2 143978.4 0 0 0 0 0 0 0 0 0 0 0 0 3662.7 124440.8 0 0 0 0 0 0 0 0 0 0 0 0 0 178995.1 239822.1 0 443644.5 0 0 0 721608.7 0 0 0 462354.7 0 0 0 0 0 13695 0 0 0 0 0 0 0 0 0 476706.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257803.7 0 0 400733.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194348.1 0 0 0 147869.6 0 0 0 213170.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.3279_195.8 C01747;C03108 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine M-H;M-H Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N 460.3279 195.8 3;3 460.3511_295 596681.5 530450 292446.7 327302.9 304144.4 326066.3 188957.2 335134 613909.7 0 0 0 715884.2 437532.6 355473.4 1265723.2 0 375688.3 0 0 0 0 0 243876.8 0 0 0 0 0 0 0 0 416025.4 0 455514 0 0 0 562663.1 1056588.2 0 0 0 0 0 339963.4 1324870.7 525165.8 0 0 265423.2 0 309380.3 214240.5 855953.2 785062 0 0 582199.5 0 348483.4 0 786002.3 668659.1 477560 0 457999.4 0 717691.5 0 0 352518.5 0 0 176564.5 0 0 0 0 0 0 0 0 338307.1 258775.6 457916.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199273.8 1213182 0 0 0 286591.5 0 0 0 0 441528.5 0 0 0 0 0 0 0 0 250345.5 0 335331.6 0 0 0 0 0 0 0 0 0 0 431913.7 0 0 245427.7 0 0 0 0 0 306175.9 370469.7 0 0 0 0 0 0 0 954097.4 233575.6 0 346812.6 0 279027.1 0 0 0 0 0 0 0 0 0 0 0 0 422888.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1230420.6 0 0 0 0 0 0 0 0 0 0 0 758546.8 0 0 916778.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.3511_295 - - - - - 460.3511 295 4 460.6463_27.2 4018870.2 11195644.1 14685708.1 14178663.1 7555488.6 11547946.4 12908189.5 9438407.3 14708349.3 13652587.7 13695769.1 12850886.4 8650137.1 11631776.7 10406089.1 10362240.6 11937735.3 14152283.3 14130914.3 13205323.4 14286852.8 12144144.1 10017881.2 12831973.9 13907978.5 12444961.9 13743968.9 20112542.4 13288345.5 14868856 12405163.3 14226082.9 17114972.8 9659241.6 16838353.9 12384142.1 12615558.3 14245734.5 12334767.4 13952631.6 7247805.7 12544374 12911414.8 6907015.5 5234579 11033962.2 6460078.8 7984680.4 16329025.9 12836636.5 10539847.1 8665248.8 8665007.4 7260616.7 12213157.8 12059287.7 12380736.2 14433826.3 10535958.5 11824741 15223186.7 14139971.5 12194860.5 8966165.5 12447347.1 13040489.8 15229593.1 10140651.6 14831940.5 14843270.3 14643138.5 18350048.1 9320985.8 12558139.7 8912082.7 9220535.3 11152262.4 13376096.1 14795475.3 11624262.3 15698574.5 10031538.5 12004760.2 12668287.6 5547354.1 14671506.6 13212472.4 6977827.7 11500508.5 15855024.3 8405016.4 12277412.6 21221147.5 10590226.9 14300031.2 10562443.7 15886914.4 11744582.2 9575536.5 9444210.5 11595148 12239360.6 11753199.1 11970796.3 13164611.6 12048571.2 12501847.9 13762067.5 13890198.5 12708405.4 13181952.8 12797157.4 15235794.6 12921877.5 10508393.4 14148942.4 13635130.7 11023463.6 11750575.5 12564641.2 8085757.5 15636394.1 7402663 13380965.2 13868637.8 13956633.9 16331228.9 13585719.4 8186776 7965470.7 13600620.8 14109928.2 14342200.5 13924218.9 10545417 12155507.5 8289316.9 2394085.5 13524460 7650018.5 11804989.6 9301804.3 5943820.4 8358067.2 14961712.9 14092185.7 16461344.7 18708779.5 11054213.1 9995097.3 11664314.4 12055574.6 14283421.3 10904814.5 14815741.6 11454033.4 13902225.6 7111582.2 13512097 10784168.7 10095308.6 13646419.3 12575313.1 13452752.9 15090987.9 16128480.3 10470382.7 11085100.8 14112139.8 9579562.4 6985342.5 10751564.5 13245238.1 15118894.5 17316307 9813360.4 13173166 12285350 10446439.4 11690490.4 14972596.2 12089729.8 11075264.7 9023819.3 8836767.1 12748058.5 8832761.8 9204933.4 7766917.4 12907601.2 9032431.4 11603349.9 8538701.3 11960573.6 13713282.3 9963770.1 23390430 21168636.2 13468917.6 12430918.3 17643733 15470999.2 12253279.5 7394132.6 9518525 10222377.8 9353267.1 12052877 12136024.8 10564012.2 13504644.8 8210840.8 16813227.9 10659474 13150537.9 9413180.5 10794816.4 7553973.1 14518889.2 13316396.4 10587397.6 14892816.9 14976475 14071318.3 12462491 14005666.9 8847701.6 12353606.1 9851553.4 13449825.5 12732195.3 17405133.4 10475011.5 8013819.7 0 10212853.8 9369887.6 6904293 11010679.2 13742629.3 11894366.3 12082395.5 9218834.7 21184820 17723893.6 17809218.6 10598477.4 460.6463_27.2 - - - - - 460.6463 27.2 4 460.7358_22.3 12277101 2279990.5 6478566.1 7222517.2 11953862.1 14483063.6 14297388.2 12598306.4 14188087.7 11611445.7 17163760.7 15041155.3 14522876.7 13137975.7 15429147.5 15140790.9 14139896 13716486.8 14872973.5 14447049.8 16427756.3 12983137.6 13082500.8 17719633.4 16899773.2 7369517.9 6649115.8 10606359.7 16954792.4 16965771.4 13713291.1 13327053.5 15578209.5 13721103.7 20239019.7 14373465.8 14764074.2 15336609.6 13647136.4 14175502.4 16669329.1 13507391.9 14771446.5 10812803.8 10304118.3 14079182.6 13455715.2 10673462.3 6502896.7 5831290.6 2202248.1 2923548.5 8117220.1 6581937.1 14372216.4 16993353.2 14671892.3 15456866.2 15676106.7 14644112.2 15584460.4 11881345.5 15602768.3 13470632.6 15642242.5 18200439.1 13998036.8 14982259 12780942.9 5222850.4 15246413.6 14423513.9 14653724.9 17770941.9 6639013.4 7524360.4 15105573.8 17088374.2 15188281.9 7759603.2 16115111.3 11044904.6 16791014.3 14742729.4 15080722.3 12831443 14627763.8 14552132.9 14173513.6 12263970.3 16033061.7 14391583.5 10531749.9 15517043.7 14130720.4 14513037.1 13061768.3 6468641.1 6433677.3 3470674.9 1740030.4 5113120 4614847.5 15038052.6 15028965.1 14499806.3 14481569.2 13045899.9 14587888 11602460.8 16671758.7 14803017.1 17322914.1 14312188.7 16017488.3 13736322.5 17241517.2 13951968.8 13028786.2 13690599.2 12544597.8 19314250.1 13775799.5 6093951.4 15479851.6 13551653.3 16684009 12784394 14499428.8 12328894.6 14327270.9 13864092.1 14938857 13587835 13117667.2 14188082.9 13404482.8 0 13849616 12986013.5 13858003.4 13869038.8 10368472 11230698.9 14962316.2 20055338.8 8427139.1 9139012.5 2227789.2 3108847.9 7439165.1 4221243.4 13177293.4 13510530.3 18825094 15160130.4 13095554.6 11168061.1 9697947.7 15332889.4 11975017.9 13217352.1 15363130.8 16740129.7 18727474.9 22504101 13082181.7 13368419.3 16575566.7 16596334.5 13745434.8 16893121.2 14796549.9 7975018.7 5146434.4 15457291.4 15403970.4 15963893.2 13584203.3 15013789.1 16019206.2 12874780.3 12882899.9 13099256 10588546.3 12343548.7 13849115 11872760.8 13733203.9 14754126.3 12038873.3 13013636.5 10832892.7 11834611.5 13819906 12302553.8 9071775.2 9814531.8 3098548.2 1956790 6472166.4 6656858.2 16789751.9 15620845.9 15743343.2 15966580.4 15991356.2 14330326.8 14204268.3 17091296.7 15785743.7 15882070.1 13822232.2 15470956.2 14727485.6 16576244.5 13988042.7 15123940.1 14435883 15143900.8 14434102.4 15914099.1 7120224.9 6630471.2 15901288.9 13648895.8 15202930.9 14403380.7 13301841.9 14472862.8 14778971.2 9216933.2 13528402 13468570 0 13295680.6 12115532.9 12144755.5 15437313.5 14126455.7 13701626.1 13421337.4 11311470.1 5609097.3 5812344.2 2289371.9 13336737 460.7358_22.3 C06573;C18145 Amphotericin B;trans-Nonachlor M-2H;M+Na-2H Multiple InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N;InChIKey=OCHOKXCPKDPNQU-DFACZZRHNA-N 460.7358 22.3 4;4 460.824_138.4 0 0 0 73567.6 175321.4 136658.4 233967.2 108522.5 152170.9 53005.7 295054.4 353118.4 150164.8 314453 388369 212029.1 331649.1 219241.6 189353.2 267224.8 270361.1 408498.5 398953 430081.2 176247.4 0 0 279033.7 54046.6 67278.7 279480.2 91430.2 177284.1 352734.9 437328.7 292470.2 54639.1 368684.3 201860.2 164982.8 305154.5 256578.6 289962 192185 246245 303922.6 195276.8 161024.5 43148.1 0 35629.1 0 47624.4 0 209637.8 86984.9 149073.8 129382.7 277912.5 141491.6 117363.1 61335 185367.4 60685.5 380932 272318.9 149005.3 343051.3 345534.5 277249.5 183168.4 199991.3 260223.9 331682 0 0 229220 282882.2 249167.9 461869 229870.3 344552.3 55285.7 53567.5 337855.4 408218.3 265513.2 215449.8 144227.1 176370.4 196895.6 126388.1 115533.7 383132.1 78670.2 274442.5 320718.3 118530.4 0 0 0 0 0 156565.8 178062.7 137317.9 181223.1 134600.5 72761.8 203818.3 229220.2 154060.5 290061.3 141912.2 309237.5 261630.4 308407.7 404667.5 29420.3 343132.4 380912.4 347092.5 349570.2 4005.4 160941 128276.5 55426.4 409360.2 282811.7 204785.3 164891.5 338674.5 101887 179698.6 312778.3 263757.6 341224.6 190216.7 126883.7 204914.3 102728.4 177477.9 155992.1 231396.5 48689.2 385175.7 0 0 0 0 120199.7 97340 72563.4 185630.4 203691.7 169289.5 117860.8 207917.7 113815.2 208161.3 339336.7 96116.6 212706.7 235162.1 274237.9 225660.9 262470.9 511689.1 250155.4 275531.1 260328.7 285791.9 63484.5 0 0 166578.3 559562.7 246823.6 127399.4 238650.4 341819.9 265223.3 90969 69841.3 139049.2 191425.4 228788.3 410674.8 289430.2 122608.7 203120.6 161735.8 0 125400.1 182721.4 244487.2 0 0 0 0 0 0 261140.7 187123.3 258911.4 44029.8 132019.5 433875.4 0 0 216231.7 42384.5 242883.9 0 136716.9 248542.9 0 214953.2 254433 188525.6 414803.2 95470.9 0 0 126623.2 259864.1 367399.2 83871.6 130856.7 473366.6 223876.7 0 0 0 254715.6 99182.8 213846.4 152334.7 208985.1 223796.8 233267.8 290061.8 0 0 0 0 103047.8 460.824_138.4 - - - - - 460.824 138.4 4 460.8423_138.5 0 0 0 76677.5 83477.5 224419.5 263176.7 393116.8 201097.9 182040.8 228781.4 181715.2 184325 190810.1 155970.1 146953.8 347710.5 251231.2 413155.5 325604.2 176065.8 224605.3 134912.5 156653.3 394460 0 0 337862.5 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4733097.8 4599932.1 5235846.6 4134165.9 4131365.6 2701961 5625967.7 5854725.7 2899491.5 4597172.6 5649162.5 3630699.8 3071612.5 7028319.4 3111278.7 3533163.7 6498699.4 3015948.5 3702854.5 2736854.3 3865577.7 4670789.6 6610602.6 5124926.6 3703574 1839080.3 1879067.8 5020012 4476677.7 4877494.2 2942148.5 5103960.7 4097738.1 6240867.5 5036670.3 4038186.3 5009454.5 0 4354408.7 3373547.8 6532718.4 6816910.2 3447399.7 3870989.1 2763356.6 5803480.7 3696825.4 3886062.3 4003816 2505190.3 461.2087_187.9 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA 461.2087 187.9 2;2;2;2 461.2493_191.7 403854.3 360008.3 651730.1 574868.1 522622.9 575332.3 347158.1 435528.5 233731 622340.8 515839 350078.7 283345.6 334787.3 291190.6 433663.9 483727.4 420206.8 534754.2 462085 699855.1 476799.6 243284.3 334666.3 335072.3 622692.3 718510.7 420134.6 532436.3 495608 469853 577101.7 370064 572124.2 504281.3 256998.9 342087 237514.4 273943.2 370710 345152.5 423183.8 356530 421199.1 691178 845356.3 505353.2 405205.1 512772.8 398748.2 484554.2 426647.8 434855.9 502134.2 392505.6 553301.2 578305.4 532415.3 419547.7 314402.4 267267.4 831015.7 517560.9 215124 230104.3 531675.6 325752.8 316217.6 412144.7 670945.9 468406.2 445048.3 775990.7 460350.6 435738.3 597479.9 291791.8 769018.2 309748.1 410630.4 658106.2 333729 418115.3 483966.2 466091.5 387576.1 507680.7 316940.9 449067.7 481482.9 406377.6 578528.1 242019.2 451950.6 430588.2 301585.2 500566.5 445489.2 415032.1 484086.1 474700.1 451110.8 501265.5 417215 300551.9 252858 695652.9 277241 536654.7 538587.7 374706.5 492403.9 0 348210.7 448679.6 258053.6 466468.8 389376.9 0 268825.4 304201.9 364046.6 552265.6 537606.8 0 540023.2 0 624874.5 447616.3 503847.3 380788.6 407625.6 456126.2 436295.9 353005.7 303551.1 693626.3 0 246570.7 608841.4 379179.4 408249.1 358975.9 396811.2 558103.1 519806.6 946230.9 605953.4 481969.5 420754.5 565873 496659 268394.7 271676.2 510084.4 420768 0 397574.1 335072 0 453529.5 533458.1 317352.8 347690.7 268103.6 0 442443.7 564643.7 422286.5 385718.3 423606.5 361302.8 368144.4 650387.8 570415 359732.4 243388.5 331460.8 543043.2 256713.6 435892.4 431265.7 441684.6 329210.4 474163.9 365240.4 775035.8 405899.1 419632.5 417115.9 618872.2 471721.5 438505.4 343381.1 683716.4 295543 737901.7 836339.4 504663.6 331319.3 501430.1 497637.1 502151.3 523917.8 216263.8 448786.8 377339.3 554361.2 494808.6 215549.5 388954.2 357981.4 432701.1 379578.6 582088.6 477086.5 538645.6 346262.6 407435.5 155585.4 315037 386121.8 658255.5 661757.6 707278.5 506911.8 0 526584 423188.8 511275.7 245285.8 385035.6 418176.8 474354.1 0 379286.9 462719.8 822525.8 0 633942.3 390952.8 334018.3 372908.5 503912.7 0 387035.2 454980.6 461.2493_191.7 C08581 Azafrin M+Cl Unique NA 461.2493 191.7 4 461.2905_230.7 2989996.8 0 1061132.2 1161530 0 649277.4 386690.5 1216966.8 0 0 0 0 0 1115930.9 1009537.4 0 0 359079.8 0 2402164.3 865898.3 118473 180883.9 0 559501.7 1072583.6 841317 0 0 0 0 791194.5 0 332215.9 2866478.8 0 122959.4 0 7963.6 37297.1 206361.5 0 632386.4 1809675.8 0 1111317.4 0 0 648723.4 724024.7 186950.7 0 1136883.8 1712373.7 1267785.5 0 0 0 0 0 12010.9 0 0 708607.5 0 0 317525.7 0 0 0 297419 0 0 0 911718 889841.7 300992 417701.4 0 0 0 2568956.3 1120245.1 1048510.6 0 231180.8 0 744842.4 0 0 0 208005.2 0 0 0 0 1713276.7 838074.2 487237.6 0 0 555003.6 0 0 0 759402.2 0 0 0 0 562562.8 0 0 0 0 435322.9 685988.9 0 0 0 552189.6 0 0 0 0 5233676.7 0 0 0 0 517744.1 0 0 0 667339.4 0 0 0 0 0 0 0 439006.6 0 0 3660979.4 0 0 0 0 0 0 973450.2 0 0 0 0 0 0 1106307.5 0 658689.7 0 0 0 0 0 0 1859195.1 0 0 0 0 760140.3 0 0 0 329027.6 0 0 0 0 0 0 1017529.5 96729.7 0 0 768319.7 0 0 0 976505.3 0 0 0 0 0 0 0 0 0 0 0 479304.5 0 645029.9 0 0 0 0 0 0 0 0 0 0 0 0 32100.3 0 0 0 0 0 119869.2 0 0 0 3297024.9 0 1656848.7 0 0 0 0 988826.8 0 0 0 0 0 0 0 0 0 1121391.8 461.2905_230.7 C02513;C08832 3-Dehydroecdysone;Podecdysone B M-H;M-H Multiple NA;NA 461.2905 230.7 3;3 461.2907_51.3 87254.9 0 0 93813 0 0 252136.4 460989.1 169978.4 0 0 200089.5 0 317286 186235.7 0 0 234688.4 0 97148.1 181536.3 456247.7 196143.9 0 145377.3 0 0 0 471857.2 0 0 236888 0 161145 134634.9 0 0 218640.7 186061.3 116784.7 139791.4 0 0 0 230761.2 209956 0 0 38216 51339.2 54624.8 0 0 0 0 0 247142.7 242605.6 193385.9 0 186081.3 229875.9 0 101083.1 205598.9 0 100584.3 0 0 267639.2 177931.8 0 0 542689.5 34948.7 39694.9 0 209918.8 0 0 0 146356.1 0 0 234798.2 154699.2 0 0 156203.2 126769.1 0 234304.6 0 450615.1 0 0 45349 0 0 0 0 0 0 0 199716.5 355684.3 0 51829.4 0 0 0 0 0 89304 0 162764.9 270828.6 0 254613 0 414445.5 0 0 0 0 221088.4 145011.5 0 0 0 11509.6 141678.7 0 194342.8 0 285288 225987.3 0 197617.4 0 0 0 241738.2 102518.8 0 139998.2 0 0 0 0 0 0 289118.4 0 399770.8 0 0 0 0 105429.3 0 106162.8 0 0 328059.5 0 0 0 167928.5 180857 184420.7 255021.5 381378.5 9470.3 0 0 0 172944.3 0 0 0 0 0 0 0 155833.6 0 0 60299.4 0 194088.2 0 145383.6 0 0 0 0 0 0 0 0 0 0 0 0 0 209494.2 0 0 0 0 0 452382 0 0 0 0 0 205480.5 0 0 0 0 0 0 302727.1 0 0 0 139023.2 0 58329.5 0 0 0 0 258614.5 0 0 0 97148.5 0 0 0 0 0 0 461.2907_51.3 C02513;C08832 3-Dehydroecdysone;Podecdysone B M-H;M-H Multiple NA;NA 461.2907 51.3 3;3 461.3115_219.5 312904.9 1985211.2 826565.3 652114.1 1015559.2 968404.5 606993.7 590149.7 729331.5 503039.9 278885.4 1568249 1308178.3 812012.1 370691.7 1202572.3 537439 833458.2 747868.6 2870381.1 688075.5 527513.8 496378.3 767499.6 1642643.7 624007.9 989682.4 752683.8 0 0 823374.8 2056602.4 491334.4 275207.3 1766945.8 451164.7 446399.5 0 1618278.2 1449790.9 1371375.9 3201825.8 1196695 1061101.8 1291166.4 2579470.3 1435465.7 959822.4 739551.6 1619980.2 2760591.1 2477581 1100782.6 2024898.3 1043646.4 921033.6 974559.1 567107.1 1657635.8 1564942.5 1077247.6 2857565 1027166.4 2445742.9 997451.4 1335354.1 186572.7 797415.6 660385.4 1020515 799306.6 570053.4 486934 828276.6 578060.3 408382.5 653385.8 3243184.5 2172785.5 1697280.3 1912629 2559873.7 2131717.9 635230.9 285118 268653.2 263512.4 759244.3 1341314.5 738334 2290872.6 430878 419817 1067535 698854.5 278841.3 1454588.4 210966.1 185864.4 1420386.6 1130826.7 537906.2 573634.2 1735548.9 953495 2302427.6 0 851887.1 0 819780.4 1272422.3 1217259.1 2496136.1 601061.4 272792.1 464647.9 895760.9 2219708.8 1159166.4 614208 951231.8 504018.6 429387 134722.7 0 784253.2 981231.6 1162929.5 3212018.4 1522484.2 1188710.2 497863.2 370145.4 268953.8 704141.3 2246612 2354489.1 0 1150536 3712037.6 1603429.8 738413.3 941891.2 431808.5 0 1946185.7 489766.4 0 1282054.8 987812 0 720826.8 1723190.4 1018584.6 5794777.1 1196082.4 830797.8 1992662.6 1076838.3 962210.2 988549.1 1035525.6 1348657.8 1428623.1 886821.3 1424664.8 712355.7 859128.7 813762.9 2451498.6 839166.6 587408.9 690197.9 761887 469741.9 0 695123.7 912187.8 853071.6 886422 747078.7 0 1089757.7 0 860639.5 863736.3 2189665.3 1268171.1 1102890.7 710552.8 597054.7 926530.2 1051233.4 811691.7 925044.8 881329.7 1017747.5 934084.8 807831.5 1784480.4 0 510118.3 330903.1 632066.6 502405.9 1575921.3 1589955 2537465.4 1752687.5 856996.9 1052596.6 708939.8 0 1910744.9 580752 2205792.8 348139.1 1678361.4 0 545239.1 641030.2 741208.9 307287.5 645861 700505.2 815324.1 1861211.8 1405233.4 3806397.7 854369.8 890528.3 1826857 0 0 0 520949.4 798927.6 2274051.5 416287.5 601483.6 704528.2 364646.4 665502.2 0 0 1226075.9 0 461.3115_219.5 C14928 17-3-(1-Pyrrolidinyl)propyliminoandrost-5-en-3beta-ol acetate M+Na-2H Unique NA 461.3115 219.5 4 461.3272_219.4 6867610.9 4047344.4 4973627 5099162.3 5139997.7 11506780.6 9858001.6 6083037.4 10222114.9 12348561.7 6298002.9 9914540 7636675.8 7896271.2 8200397.3 6077337.4 7006782.3 6104711.7 10664694.3 6378140.6 7011653.5 10319001.4 9423263.4 7099661.9 7468505.9 6617014.4 6674721.2 8810932 11277440 6818507.6 8042544.2 6595843.2 10407015.6 6218068.9 15390754.5 8888315 7205342.9 6548048.4 8182672.3 9496320.6 7838250.9 11251219 9547790.2 5526955.5 11933019.4 11978974.1 7005987.7 7875310.2 6119609.7 5500974.2 7371082.8 4671043.8 7105433.9 6846606.7 8639016.1 5447773.8 7694799.1 7886456.8 7583050.2 8598671.4 8184295.5 9220780.1 5239964.8 7909727.8 8515718.4 6780784.3 17108724 5332514.9 6890302.9 6171336.1 8260895.7 8939954.3 10309573.2 9335024.8 6795582 6531952.6 7343904.3 9617433.6 9547309.3 7822113.3 10137401.2 6875330.9 7837453.1 6746380 9780133.1 15319223.5 9919227.3 5903219.3 10612430.6 4975433.1 7945403.3 9634799.4 6503489.3 9027631.8 7424645.6 11289485 9547595.4 6844119.3 6745533 4481593.8 5561415.2 7086754.6 7188526.8 8466544.7 7878417.1 7843508.3 8483187.3 8597330.1 6195776.9 9588911.5 7682379.1 13852248 8176765.7 6418753 9330657.8 7382104.6 9400955 7998938.7 11911648.2 10265304.2 6156432 9364216.7 7590644.4 7129242 7125599.3 8370181.8 6855541.2 7267658.1 8134967.4 7809111.7 7430001.9 9378383.8 8037106.7 15569772 8305246.4 9484214.1 6591968.1 4150725.4 9319935 8324049.3 10542138.5 7004294.8 6740776.9 6179100.1 13105726 5206167.9 6541967.9 9281013.5 5588730.7 6748098 7515524.3 7713272.8 10623513.1 8187479.5 16438556 6740950.1 6161380.6 8092281.7 7093681.5 4412809.7 9065384.7 8803264.9 5192339.4 7478423.6 9132356.2 10080254.9 7563513.2 5651318 8573051.6 5445858.3 6947568.2 7592023.7 8989672.5 8267409.6 7858489.5 8552505.5 5405563.4 5333121.5 6694076.5 7989979 8978093.1 7404095.7 6635676.5 9941207.1 8872503.9 5262693.6 13540161.9 7970295.3 7557726.3 6420562.7 7248205.7 4742619.3 13224005.1 9385478.5 11244227.9 7466463.5 11822570.9 9448993.9 5603723.2 7455297.2 9294836.4 6886967.4 9206720.3 14706179.4 10241645.1 9158479.3 8620966.5 6158370.7 9131802.6 4202058.8 8962043.5 8804391.2 12524956.4 6456463.7 5175747.4 7507008 12820132.1 9926980.9 6240358 10445329.3 10470030.5 8630812.8 6417925.3 6204239.4 12312642.9 8029713.6 6250978.3 5728766.5 5811526.8 7653232.5 10840344.4 9624622.8 6038967.2 5002741.5 0 7460523 8400156.8 10638997.2 5931004.1 7275211.7 5048858.2 7350888.4 8811486.8 6545457.8 5274058.9 6375026.4 5341085.9 461.3272_219.4 - - - - - 461.3272 219.4 4 461.3479_269 2158249.1 1295712.9 1071058.7 1030698.6 2798214.1 1347358 1212555.2 1653863.5 1611179 1173784.3 906810.7 2145838.1 1343866.8 3127765.8 1587916 1399339.6 1406133.4 1086734.8 2236801.4 1726854.9 870972.3 1391622.9 2151397.4 1197981.2 2126099.7 1238554.9 1167986.1 2463161.4 1558699.1 1633743.1 2252615.6 2184586.4 1048009.1 1125150.1 3202354.3 2667484.9 2193424.2 2448819.3 1376860.2 2410950 2632416.4 2462504.3 1756338.1 2410866.8 4343819.8 2550162.6 1485412.7 2603352.2 2197924 2378107.3 3180004.7 2051737.1 2180048.9 2217264.1 3180266.1 2324976.1 2481653.5 2073675.8 3818998.7 2611652.5 2827502.1 2399250.4 2343540 2808509.3 2333454.3 2006067 1162482.7 2963206.5 1614506.4 1810156 2363841.6 1075097.2 2115405.3 2215783.6 1605564 1435606.9 1376373.6 3239328.1 1453421.4 2350787.8 2017953.2 1317264.7 3802129.6 1904940.3 1655075.8 1413978.2 1538386.7 1976427.6 1965196.2 1028434.5 2226997.2 1334082.8 1398581.7 2031518.9 1062589.4 623021.5 825754.2 702069 855574.3 1744731.9 1343413.2 1792753.5 1319281.3 2689573.4 2679554.4 1569206.1 1566244.7 1367348.1 1856257.6 1817974.5 2017291.3 1523549.7 3278586.8 3095298.1 0 2102755.7 1919536.1 1449377.8 1027260.3 2297149.5 2347321.7 2284222.4 1013027 1849875.1 880221.7 4425123 1061483.4 2730276.6 1900411.6 1808204.3 1484547.2 3026901.9 1495081.5 1959011.6 1168723.4 2211066.6 1300289.9 587655.6 1205971.8 1685052 2458757.8 1266704 2439583.3 1833416.4 0 1652262.9 1857067.9 1660868.4 2312729.9 940802.8 1099850.8 1482568.8 2368075.3 2533940.6 3803277.1 3072534.8 1884322.1 2281540 2616182.3 1220879.7 2251171.3 1945040.6 1546654.3 2954875.3 1452404.1 1902655.2 2891183.3 1093139.5 1683428.9 1685713.9 1314466.9 1466662.6 2170136.3 1245226.1 1367594.1 2240789.5 664810.9 1474916.3 1124710.6 2511375 2757862.1 1679826 1845900.3 1999983.6 2072086.3 2859943.1 0 2782057 1403348.4 1293599.9 3085458 2043784.6 2666472.8 1060462.6 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495197.9 526748.7 0 1085495.4 529945.7 1821286 657906.9 687952.8 630853.2 573708.7 493170.7 378645.9 484907.6 539736.2 1084084.1 461.991_19.2 C00224 Adenylyl sulfate;Adenosine 5-phosphosulfate;APS;5-Adenylyl sulfate M+Cl Unique InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N 461.991 19.2 4 462.1759_37.2 840130.2 0 0 0 2893863.1 670465.3 9598196.6 1440529.1 1246877.6 0 209919.8 0 1406965.4 490110.6 2236664.3 303556.4 0 5135092.3 5213745.3 2958832.4 254987.6 360861.1 9383495.2 0 318129.5 0 0 4362926.2 751639.2 90329.3 0 4857347.2 12100185.9 20161.5 2990159.9 10138618.3 0 3089256.7 1354768.6 2717889.5 542016.6 0 2246498.3 2017674.1 0 282145.3 0 466944.9 0 1435582.3 0 0 0 0 4442803.2 17765756.6 170350.6 509002.6 607647.1 369098.7 971218.3 1433243.7 11218923.2 1137681.6 555282.5 1408804.8 0 1343893.7 1292193 826515.5 1081383.7 0 2234875.6 8374019.7 0 0 0 1981941.4 1275746.5 0 0 854202.8 1842486.3 1676806.6 235715.3 0 165085 2932584.9 584647.4 322873.4 3673974.2 0 2019905 4216702.8 4616255.9 1006922.5 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964903.9 1273114.8 17952972.2 0 2135379.8 1518185.5 1380099.3 0 1780355.8 1032470.3 1550265.7 0 1213267.5 1263135.4 18167884.6 1963535.9 1480788.1 1805353.3 1719896.1 1265765.4 1198900.2 1481770.2 1517520.3 2026067.7 462.1759_37.2 - - - - - 462.1759 37.2 4 462.2106_187.9 317921.2 743823.3 0 134904.1 448603 562151.3 396528 0 525809.5 569143.4 0 559535.1 421264.8 524449.7 406080.6 407843.4 772844.8 558055.4 341578.2 532219.2 432155 565733.1 574770.7 301011.3 1047098.8 0 0 756081.1 492334 1306039.4 605649.7 543134.9 426496.1 431559.6 609886.3 679335.9 683368.1 389952.1 484256.4 514203.6 0 605791.4 443900.6 0 410145.5 0 0 257761 0 329111.8 0 0 715338.1 545555.8 621445.4 521566.1 499375.2 413778.8 0 548109.6 451270.7 721150.7 0 0 0 551876 339025.2 0 0 774953.3 551196.2 614034.2 463916.3 461583.8 0 0 1347273.6 329334.5 632372 0 651345 417117.3 747627.3 0 133286.4 413049.2 391997.2 383227.6 671270 396194.8 0 629165.1 0 0 246833 390809.5 450231.3 0 0 771327.4 97320.4 826525.8 0 516042 354091.6 369507.9 479580.9 0 346600.7 887614.3 421955.6 642578.6 0 670199.9 867348.8 439690.4 401059.8 789061.2 474320.9 398925.4 537727.2 549676.1 282840 0 416449.6 299363.1 678982.7 725607.4 0 506748.2 411702.6 0 0 0 700961 0 480389.5 0 982248.7 193767.4 0 0 420373.8 597679 435707.7 466487.3 475795 595045.2 0 395428.1 0 0 484814.9 830245.6 894794.7 668162.2 0 1116900.3 350051.7 410446.7 0 0 436219.6 576700 0 927261.1 447435.9 345381.3 670255.7 392162.5 0 327305.7 0 314550.7 355108 0 442377.1 499318.9 0 606744 362743 0 484236 353517.4 451765.3 0 528335.6 0 916792.2 365545.9 383415.6 450126.1 0 356363.3 0 0 709777.1 0 556951.4 754582.5 0 738987.7 87762.3 0 664290 465434.2 394227.8 804413.8 319387.4 0 0 354033.3 457639.5 802643.4 0 0 0 403546.2 498105.6 0 669756.1 508756.8 0 0 0 500487.4 546581.9 304813.8 0 0 753635.2 639318.9 0 647970.2 0 465808.6 310833.9 868098.9 0 435937.4 468776.4 313902.2 0 375958.6 0 0 0 462.2106_187.9 C14539 Krm 1657 M-2H Unique NA 462.2106 187.9 4 462.2569_194.5 0 0 0 0 288966.1 0 0 0 0 0 0 0 0 0 0 172695.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223728.9 0 0 0 0 0 0 0 370802.9 0 0 0 196948.9 177997.3 0 201818.9 131367.3 0 0 108541.5 0 806979.8 62517.9 0 163809.7 0 0 0 211146 399418.6 851161.7 0 0 250572.3 0 0 0 127959.4 0 0 0 0 0 0 0 0 0 0 117383.6 0 0 0 0 0 0 0 0 0 779448.3 0 0 0 205178 0 0 139916.5 0 0 0 0 0 0 0 0 0 0 176359.2 0 201840.9 0 208772.9 0 0 240036.4 824313.9 0 138194.7 83606.6 108050.4 0 0 0 407876.6 0 99597 238927.5 53519.8 0 0 0 214524.4 0 295477.3 286957.5 0 0 428035.2 500395.4 0 0 192387.6 0 0 0 0 0 57328.1 0 0 0 0 0 0 0 0 0 220671.5 0 61858.9 0 0 0 0 0 0 0 0 0 0 0 0 0 349538.1 0 0 0 0 118821.7 0 0 0 0 0 0 0 0 0 0 0 150493.7 0 0 107489.2 0 0 0 0 0 0 0 221072.6 0 532127.4 0 0 0 0 0 0 565283.8 323950.4 0 0 81927.8 0 0 159808.5 0 12175.3 73917.7 0 215551.4 0 490902.1 0 0 0 0 0 251856.5 0 0 0 462.2569_194.5 C08976;C17704 Saikosaponin BK1;Antibiotic JI-20A;JI-20A M-2H;M-H2O-H Multiple NA;NA 462.2569 194.5 4;4 462.2678_178.3 0 0 0 0 161861.4 107506.9 0 0 202263.1 553023.7 1043122.2 275494 95444.4 753799.7 0 148872.6 0 210973.3 0 0 0 497225.2 143433.2 0 0 0 0 0 490123.4 1055413.7 0 0 257117.7 0 1351999.7 225409.1 0 0 0 162496.4 0 364769.2 0 0 688846.7 135502.1 139054 0 0 0 0 0 0 0 0 0 215337.8 202038.6 395891.9 707966.9 226797.9 0 0 0 324372.5 0 0 0 699491.8 0 0 0 0 133342.2 0 0 0 0 181909.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889255.7 104565 205822.1 0 0 0 0 0 0 0 122049.8 0 0 0 499764.3 119449.6 0 328569.1 0 277709.3 0 0 0 181814.4 0 0 0 0 0 115959.8 0 386664.3 0 0 141741.3 0 0 1289232.7 711118.7 234025.3 179710.4 1167031.2 738946.9 0 0 0 195174.9 0 0 0 195344.8 0 0 0 0 0 0 0 0 0 351885.5 26161.3 0 0 0 0 0 325320.5 0 0 0 984608 803690.3 0 930408.7 376174.2 0 0 609847.3 303347.5 0 0 616338.4 0 0 254930.4 0 415478.4 910435.9 702137 6967.2 297999.9 0 0 454698.8 120738.5 0 0 0 0 272481.1 0 0 0 0 0 0 0 0 451259.8 0 0 681659.3 427355.9 173599.5 0 85736.2 162704.6 137540 160991.8 88765.8 371490.9 0 127528.4 0 0 0 0 520447 0 0 0 447216.1 998247.5 358726 216103.6 1176997.1 0 1288110 161305.3 150073.4 0 0 156738.5 557783.7 127713.1 0 0 0 0 0 0 0 0 462.2678_178.3 - - - - - 462.2678 178.3 4 462.2939_214.1 635675.7 0 0 0 100434.8 0 0 517405.6 0 33166.5 10187.5 0 0 0 72749.4 0 560283.8 0 120171.7 191286.2 459786.1 0 0 0 0 0 0 283256.6 0 0 277769.4 25947.7 0 1054754.5 0 0 0 13132 0 0 100188.8 0 439465.8 127435.1 0 0 0 0 227538.4 0 0 0 0 0 33384.7 494299.2 0 0 0 0 0 0 210616.5 0 0 0 0 223572.7 0 292925.1 416411.6 279897.6 0 461255.8 0 0 0 0 0 0 0 41926.7 0 0 0 315665 596767.6 201654.8 0 0 0 0 0 0 0 16751.8 0 0 0 0 0 0 0 0 0 0 0 0 173296.7 0 107352.1 198006.9 0 0 0 293824.6 0 218955.5 0 197087.2 0 0 0 0 0 1349987.6 0 0 0 0 0 0 0 0 0 97772.7 315070.9 0 104337.6 0 136372.7 0 0 0 0 0 187999.8 285189.7 0 166824.5 294136.4 0 0 0 0 219794.9 41068.1 63357.8 45893.3 71894.4 0 0 122275.7 7892.7 0 0 104757.6 0 0 212055.8 0 0 0 0 371885.5 0 31940.1 247655.2 0 200559.2 0 0 0 0 0 92073.7 297521.2 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5039949.9 9352649.2 8006786.3 3209282.1 4516846 9319297.8 5978516.5 7962903.8 6804326.8 1205751.6 8716553.2 6647385.7 8376087 5543760.6 10633977.5 8687523.2 2873508.9 2305175.5 6940550.4 7994714 6853941.4 5757221.1 5773483 4022461.9 4728136.7 9251812.7 4467344.5 9067940 7003213.2 7174729.4 5100078 10150537.1 6575067.7 7003714.5 5276083.9 6401069.1 7472731.9 5928517.4 5827171.1 6786610.7 1161862.5 980240.5 430799 2237069.9 2702736.2 2447308.6 5120419.4 6227584.7 3402366.9 10030385.8 11470722.7 3310622 5334035.2 7241505.1 5107744.4 4657853.4 3405161 3013262.8 3285940 3899788.6 4752779.1 8915115.3 5397907.6 7094171.3 7206203 3250386.3 2233653.2 2177040.4 6880579.4 3268153 8295083.4 6272045.8 9160015.1 4597136.4 6927568.5 8986504.8 8100959.5 9723704.4 0 7252448.9 10232286.6 2985628.8 4289392.6 7427262.3 7922130.6 6791327.1 12004581 2852926.3 3019934.2 3209253 8909977.8 462.9895_20.3 - - - - - 462.9895 20.3 4 463.1455_43.3 540697.7 0 0 0 1025968 0 0 0 1064376.1 589561.2 1250178.5 907954.2 295284.7 1060382 1025157 850320.4 543723.6 0 1232156.3 0 480785.8 799504.1 0 1314664.9 0 0 0 60245.2 0 1814956.6 151406.6 0 662951.4 636792.5 1286059 531426.7 1666403.8 0 1767753 954842.4 1139114.2 1978328.7 764687.8 0 272138.8 0 820917.8 2038471.5 0 0 0 0 0 0 0 0 579058.5 1246749.1 0 432340.7 1019782.3 468217.3 0 805626.8 0 0 940190 431303.3 1339012.1 0 1237965.4 802423.1 1042992.6 0 0 0 948393 672237 718756.8 0 1090698.4 0 0 0 631728.8 1317847.6 642699.6 0 954854.6 0 530353.3 2800060.3 461647 0 0 345785.9 0 0 0 0 0 0 0 942613.2 464616.4 809181.6 555600.7 349760.5 452746 908750.8 0 813333.4 0 740854.2 1994978.1 0 783861 866838.9 164381.2 393386.4 582019.5 433535.5 1215990.5 0 0 173266.9 0 1253937.7 2147912.5 1108307.4 616128.9 1652596.9 1318780.2 1170160.9 1489640.7 1047288.5 839409.5 652812.5 164119.9 759740 2253048.5 793524.8 275400.4 1433966.5 1955696.1 0 0 0 0 422784.6 0 857053.7 205581.9 599122.4 174892.9 1660874.2 904856.9 728474.9 1893403.6 111833.3 1468295.9 1443770.2 590045.1 891518.4 963237.1 0 778946.7 2032132.1 724034.7 840684.4 528269.3 832483.2 1408228.9 188417.8 655085 1954453.6 241500.7 0 500088.7 1482937.3 1232583.9 1092332.2 1376673.4 1866706.2 731742 1651480 485740.2 1448572.3 260469.4 1693375.2 1599111.9 1650922.4 425048 1609155.8 309065.9 1074837.8 518224.8 965163.5 0 0 0 0 0 1663320.6 1401669.3 45188.1 858168.9 559637.7 738142.2 676 1054698.9 1304963 779910.6 753716.5 0 711808.2 851121 1556641.8 511301.2 1578086.3 2157327.3 712639.9 0 0 1147082.4 1299194.7 1761242.8 0 542336.4 823336.8 1363968.5 1121208.9 310498.5 544777.5 358061.7 1246957.4 893263.6 1574991.5 0 920084.5 326006.9 1852997.2 2575071.8 0 457554 374672.2 460339.7 463.1455_43.3 - - - - - 463.1455 43.3 4 463.1776_53.6 84972.5 0 0 47897.5 1869984.8 364691.3 3283657.5 2648801 1433024.7 147084.3 400261.6 720725.7 497176.8 791010.5 317026.6 209740.9 107162.3 1960053.1 1571927.7 1647001.4 0 1033373.1 2970550.1 454931 0 0 0 169316.4 0 162924.8 425365.3 2580040.1 3858766.1 0 1486808.3 1045789 0 539777.6 1189098.3 773540.7 1393773.9 783870.4 99035 0 0 299419 615080.8 448621.6 0 0 0 0 0 0 909142.8 5098709.3 797697.4 161406.4 0 332684.4 0 557158.4 3707377.6 1211060.6 1022925.6 95187.6 821647.9 0 0 0 446703 591357.7 408329 1777178.9 0 74327.2 514131.4 601852.6 162199.3 90408.9 1378448.7 0 675089.9 1397238.5 759254 761827 619959.9 142136.9 0 0 1848472.6 405946.7 2167378.3 343964.6 1965755 737973.1 0 0 0 0 0 76390.5 2068.1 0 0 2037785.8 0 0 714541.4 989383.9 83516.4 0 46723.3 0 784587.3 0 0 0 464486.4 0 0 0 574289 82660.2 1319050.7 0 2913945 287044.8 609338.5 172196.9 0 2072829 1047184.3 1122093.2 0 2732038.3 0 0 1236456.6 550110.1 0 0 0 1515539.3 384105.8 0 0 99002.1 0 893451.7 0 41703.2 0 443250.4 0 0 78197.8 1429744.3 0 543397.4 1739648.4 1627256.7 0 0 478410.9 5556218.5 0 886132.1 545012.2 209401.2 0 0 915895.6 0 10137.4 601248 0 380963.8 352002 0 0 2507561.1 741350.4 559269.8 0 1245993.7 939727.4 303973.3 310337.5 883606.4 1951521.8 0 2478339.3 363019.4 614832 86020.4 0 80672.3 0 0 441716.3 371257 459826.5 524903.1 1045910.6 405401.7 592360.3 0 857839.7 361609.1 0 0 0 464857.4 326793.6 785498 825836.6 0 0 1116111.8 625606.9 417933.5 0 353100.5 427247.7 4773687.8 0 316193.4 690819.9 769496.2 0 546565.2 0 438155.5 0 554848.5 486876.1 5264982.2 1285992.2 0 729125.5 0 552355.3 0 555855 0 0 463.1776_53.6 - - - - - 463.1776 53.6 4 463.2073_231.3 484455 0 0 0 161577.8 429571.7 59929.8 834578.1 215637.6 242103.6 457929.8 133101 933154.5 172071.3 596638.6 236001.1 304147.3 587947.3 205178.9 423517.9 45137.2 962596.4 67494.7 345685.3 76251.7 171708.4 112586.7 0 739634.6 332462.5 569358.3 756605 0 31094.9 230329.3 0 312359.3 173508.5 257620.7 276586.5 0 252717.8 418820.8 275191.9 497844.8 484914.6 810221.3 188912.6 283642.5 242655.4 247132.5 298512.5 306740.7 264738.3 531199.6 0 119149 470170.2 491764.1 305623 192979.6 120461.3 0 1125663.3 896623.4 485757.4 508002.1 266692.2 366000.1 250353 0 109558.9 0 0 260680.6 227691.4 0 446037.7 188394.6 528815.8 362640.8 937415.6 292112.2 403372.9 0 431461.4 0 74920 615203.7 256528.2 0 0 0 334128.7 298467.4 0 0 148410.2 109950.5 206879.6 250883.1 209821.3 218549.5 203891.3 0 0 188264.2 410500.3 149769.7 0 679696.7 0 525217.9 0 0 74825 777481.3 388220.6 0 0 0 324727.7 0 0 0 0 0 0 0 0 0 0 629080.2 0 0 0 0 0 0 0 312291.9 0 0 214763.3 226007.9 343775.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125357.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.2073_231.3 C02808;C17960;C17961 Acetylblasticidin S;Rhizocticin C;Rhizocticin D M-H;M-H;M-H Multiple NA;NA;NA 463.2073 231.3 3;3;3 463.2281_77.4 2221164.6 4843050.2 10434541.2 10393438.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8049987.9 7776514.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10171486.2 9754129.5 11655832.4 5016466.1 11653670.5 11759621.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11688902.9 11988565.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9162099.8 9164382.5 4113421.2 4930464.6 8987703.8 8910725.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9581459.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14984359.7 15288422.1 7294188.4 5939135 10198116 6737955.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9475163 7103367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14980503.2 14743278 4964387.9 4754855 10826133 9985449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12935934.7 12639776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10213667.6 10176084.4 3886340.8 0 463.2281_77.4 - - - - - 463.2281 77.4 4 463.2339_39.3 0 0 0 0 0 267894.5 0 0 707115.5 423818 847757.1 0 348083.7 270914.1 227361.7 0 0 1058158.3 274229 0 691761.8 1353874.3 0 425720.9 0 0 0 0 0 927435.9 0 0 1050805.8 0 975069 0 406204.8 0 0 632966.2 567126 0 0 0 0 436051.4 590928.1 0 0 0 0 0 0 0 0 0 714137.8 588127.9 0 0 0 0 0 0 0 0 200968.7 0 0 0 0 0 0 0 0 0 0 0 469139.5 0 0 0 0 0 0 589220.3 0 0 0 0 0 0 0 581154 0 0 0 0 0 0 0 0 0 457600.1 0 1408967.1 0 0 309285.3 645031.9 0 617041 0 0 617537.2 0 389085.3 545665.4 0 0 0 0 552370.2 0 0 0 0 0 0 769042.5 451110.3 532835.4 603702.7 1306441.5 0 511689.3 12287.8 0 0 472618.3 816150.8 0 0 327764.8 790522.3 0 0 0 0 0 0 0 162701.6 266314 759086.8 415533.1 0 1239999 1039218.9 794120 929197.2 0 0 0 0 0 0 489958.3 0 0 0 477163.7 0 0 0 0 338439.5 0 0 387711.6 0 0 1211667 0 293488.7 0 702722.5 0 0 0 0 0 531245.2 0 0 0 0 0 0 0 0 0 0 522543.3 0 0 731206 0 0 0 909067.6 888336.2 0 0 0 0 950597.7 0 145266.2 0 0 0 0 0 0 0 0 0 505599.9 291695.9 0 718764.5 464646.6 596330.9 0 0 630199 0 0 0 0 0 0 0 0 0 0 463.2339_39.3 C11134 Testosterone glucuronide;Testosterone 17beta-(beta-D-glucuronide) M-H Unique InChIKey=NIKZPECGCSUSBV-HMAFJQTKSA-N 463.2339 39.3 3 463.2715_175.6 0 0 0 0 0 113785.5 0 0 0 180184.4 662049.3 0 0 139731.3 0 0 0 0 83308.7 0 0 387300.1 0 0 0 0 0 0 172379.9 696881 0 0 0 0 404087.7 0 0 0 0 0 0 0 0 0 0 152839.8 0 0 0 97043.1 0 0 0 0 0 158740.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780238.3 0 0 0 0 0 0 0 0 0 0 0 0 132314.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256153.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307325 229712.5 0 0 463316.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188276.9 0 127095.9 0 0 0 0 0 0 0 0 0 0 327405.2 0 0 292569.8 165002.2 0 0 222272.7 0 273443.8 0 0 0 0 0 0 152388.3 473802.8 273390.9 0 0 0 0 289678.4 0 0 0 0 0 462626.7 0 0 0 0 0 74933.8 0 0 205767.9 0 0 226239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74960.8 93910.6 0 0 246465.3 0 354392 408511.5 0 0 0 664459.5 0 0 0 0 0 0 0 0 0 0 0 0 0 463.2715_175.6 C20340 L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M+Na-2H Unique NA 463.2715 175.6 4 463.291_206.5 283990.5 204603.4 473575.6 499522.7 308357.9 336298.8 250693.1 0 0 0 1640603.3 0 197790.7 496158.4 343829.3 574529.9 226965.4 0 2330127.9 237554.3 238527.1 287381.2 0 1225262.1 365458 535548.9 460099.3 2838836.5 463954.7 1299297.2 317019.8 0 1649026.1 337310.2 531625.4 2582339.2 1029388.9 0 824092.5 252358.9 0 0 0 412658.7 675512.2 435952.5 310361.2 0 0 344946.4 279042.6 612479.4 0 544461 0 412223.6 410725.9 347013.5 500279.4 0 250874.4 932504.2 0 0 0 297048.4 0 429545.3 369795.5 0 0 0 0 0 454995.3 593764.2 0 0 232092.4 0 2810806.7 0 314972.9 953907.2 0 519984.2 0 0 0 0 0 1317723.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147426.5 0 0 0 0 1164203.3 2381029.7 0 0 0 1107101.1 0 0 0 0 208732.6 0 0 0 135200.3 722261.1 0 0 99310.5 1552577.7 0 0 0 0 0 0 0 0 0 848528.6 409608.1 208027.1 0 0 0 0 134456.2 2405390.7 199017.3 0 0 1045736.2 0 0 0 0 1028826.1 0 402983.7 0 195789.4 0 2104030.4 0 0 0 333402.1 0 0 914810.3 362926.8 0 0 0 0 0 0 0 263752.9 0 0 0 0 0 0 0 432618.6 0 0 0 0 172436.3 0 0 68282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240374.5 0 0 0 1648989.3 0 0 0 0 0 0 0 0 0 0 0 969385.1 0 0 0 0 0 0 0 0 463.291_206.5 - - - - - 463.291 206.5 4 463.3024_222.3 4138057.8 5001503.6 5050563.8 4638981.5 179271.9 681787.7 1108325.3 1818316.7 1183365.2 885972.4 5993148.7 698972.5 684336.9 2386391.2 679779.1 532972.6 253744.5 601485 3200569.8 2701774.4 337170 967034.1 800299.6 2410083.3 630952.4 5758742.3 5480256.8 2612090.4 364395 6973977.9 283031.2 1122616.8 5033433.7 727732.4 4292813.3 4512721.2 2224398 0 963145 1645421.9 1160957.7 659428.1 1079428.6 2706279.1 1165073.1 998246.2 1640417.6 954307.5 4882791.1 4495530 5997339.9 6104654.9 5915527.6 5691400.3 2253164.4 1023109 858771.7 1192222.6 691199.4 1172600.1 1769979.8 4520458.7 347441.7 1354412.8 1275159.2 1103940.5 682261.4 988887.8 1089944.9 2208204.3 3552094.7 1441612.1 798974.4 1753215.2 6551909.5 6650501.1 0 1038000.9 1656034.3 1031906.8 2577404.1 1115759.6 1591845.6 1249292.5 822872 787696.8 1170922.8 1843027.5 1788683.4 688559.6 1357869.6 2653422.3 1109632.3 627203.3 965493.7 2913649.2 0 6225072.6 5186897.9 6652099.5 5013326.8 4470208.3 4504725.4 0 2622397.5 1960470.3 786122.4 1368909.5 892895 1729482 577175 826354.7 711804.9 671847.4 2868878.3 492876 5076096.9 4305417.5 1957833.7 249388.5 1566943.5 3867069.6 1054863 4733642 1043880.6 9763041.8 1831732.2 1141194.2 2682875.7 1619573.4 2121129.3 1740301.1 1496314.2 889461.4 1656269.3 1399852.3 829651.7 0 609225.5 1334037.3 1154743.1 584660.5 1592264.6 974483.2 0 7220720.6 4767423.9 4726118.2 4020854.1 4823728.5 4514275.5 3814311.2 501194.7 2988426.2 1478476.6 0 0 0 715446.4 1004026.3 0 0 3311259.1 1008180.2 5959931.5 1093150.4 0 1152047.7 6457667.9 0 855215.4 725985.4 0 4582913.3 4010509.3 6211708.3 2338181.1 848845.5 1230185.2 0 1508490.5 906186.7 372047 780310.5 1176152 545444.2 995112.5 473374.7 552479.3 957119.4 0 585327.3 0 2343288.2 552201.8 0 5632513.4 5230204.4 4494438.8 4922135.1 5154715.7 5215132.1 568598.8 956713.1 0 329174.2 0 0 570626.5 1560524.1 530900.5 1226726.1 1084729.3 0 2101985 0 1466688.6 162757 530802.3 0 1515190.9 760665.2 4534873.6 4711979.6 920800.7 2545517.6 7335915.6 2321969.1 871066.1 3470396.5 552735.3 5047499.8 677568.3 565925.8 0 1010925.8 1010305.8 3346861.6 2899874.6 1073542.5 1404235.5 571171 1665288.3 4832076.4 4661924.3 5732812.3 2718695.5 463.3024_222.3 C00477;C08835;C16496 Ecdysone;Ponasterone A;3-Epiecdysone M-H;M-H;M-H Multiple NA;NA;NA 463.3024 222.3 3;3;3 463.3058_83.7 280593.5 366530.3 246199.7 282337.4 277460.1 171435.6 28518.3 166375.6 158211 180148.8 230415.9 109886.8 0 28462.6 0 139334.7 988943 328043.1 0 0 113922.7 270549.6 59614.1 209465.5 0 220161.5 153735.4 43443.1 207121.5 220844.2 657037.2 612990 434228.1 0 157893.8 478638 218545.7 0 174547.6 304702.3 0 148861 0 0 0 274737.7 121210.2 0 143449.5 149732 241985.7 656720.2 153421.4 129955.3 0 131826 80904.5 193186 158976.1 386090.2 0 495748.3 196074.9 75595.4 0 727105.4 71314.9 364915.2 169300.9 520448 203918 0 246512.8 508318 7819.6 191752.8 0 458085.1 715554.8 114212.2 29330.6 108157.1 420584.5 210905.9 0 191367.2 15746.7 0 0 0 0 283527.1 0 271913.2 0 520745.1 88114.6 0 141588.5 139137.6 271588.3 138031 868790.4 0 0 111763.2 141060.2 109581.3 0 0 0 565136.5 0 0 0 162105.5 0 172733.1 159116.6 89364.5 0 271295.4 0 81315.2 0 190995.3 0 0 0 0 0 351806.3 0 472283.6 0 455972.3 105535.8 0 60078.2 0 302079.2 210836 0 0 0 157918.9 141082.4 224123.8 782013.1 127106.2 86784.3 45799.7 1690978.3 87714.2 105952.8 0 0 113347.4 116706.3 53156.7 0 0 0 0 0 97070.6 0 79433.1 0 0 0 87576.1 79261 107228.2 98279.6 96251 72722.1 53102.6 49976.7 0 0 134372.4 0 92278.5 123415.8 0 0 96827.3 61646.1 0 0 0 1907539.7 146846.2 0 0 85083.2 420326.1 125094.9 396078.4 577055.5 0 387923.5 0 128300.5 0 278264.5 0 256151.9 217827.4 217562.1 86318.2 475066.4 0 0 0 0 0 76747.2 114171 0 387179.1 0 0 0 303448.7 0 95064.1 0 352377 251021.6 63005.3 0 0 0 0 242289.9 0 195444.3 0 379123.8 0 298011.6 0 69051.8 0 6010.2 463.3058_83.7 C00477;C08835;C16496 Ecdysone;Ponasterone A;3-Epiecdysone M-H;M-H;M-H Multiple NA;NA;NA 463.3058 83.7 3;3;3 463.3276_230.3 952923.5 0 0 0 471797.1 646500.9 0 46339.2 0 0 0 592876.8 1310031.2 1080500.3 0 0 105741.6 0 0 0 0 0 0 510338.1 0 0 0 609965.7 261224.7 376867.6 160642.7 0 0 0 264924.9 0 0 0 314009.1 0 414432.8 0 0 679591.2 0 476252.6 305593 238696.8 0 256226.2 0 341067.9 386655.9 137814.4 0 452589.4 301961.8 501775.6 364526.9 169282.5 464731.4 325020.3 345322.5 879252.2 496240.1 175133.5 0 301645.6 279883.6 401879.4 358755.4 0 210473.2 84600.4 216671.5 377430.5 960459.3 0 241824.9 1287833.1 130579.6 247172.2 320865.1 119887.5 0 160960.5 0 172165.9 361664.5 140512.9 206763.7 0 312482.8 159717 0 170183.7 2349143.6 0 932044.4 247457 0 1349443.9 0 178456.5 0 262029.6 0 0 0 0 197975.6 491745.6 201380.2 857124.6 0 586331.9 0 0 0 0 866757 348986.1 0 0 0 0 874028.7 647550.8 0 0 158196.9 0 0 0 280912.7 1120040.7 67790.6 64735.3 0 473486.5 0 0 0 394392.3 0 402895.4 20492.4 0 114574.2 0 0 301927.3 678045.3 0 520958 386831.7 380673 322740.5 483499 937387.4 0 0 0 0 0 529868.8 0 957962.4 288656.7 237822.1 382447 64429.1 318582.3 6503.4 0 0 50050.8 224928.5 0 0 0 180108.4 98324.2 0 317037.9 82704.9 411967.6 373872 440092 0 459484 673532.3 640780.5 1961542.4 0 112689.3 0 82751.3 0 227873 0 0 0 0 0 387988.9 0 220845.9 244075.4 0 0 0 0 0 0 306622.3 0 209254.7 0 0 0 0 179251.8 0 0 0 0 285030.7 193807.9 0 0 0 0 405231.2 0 0 0 1771105.7 0 0 0 0 0 0 0 0 0 463.3276_230.3 - - - - - 463.3276 230.3 4 463.3277_290.4 303796.8 0 464849.1 0 563694.5 640424.5 0 395045.2 0 0 996746.5 585465.7 396577.3 398268.8 0 243332.7 575669.7 0 529745.8 0 0 704552.9 0 594492.8 0 0 311950 557534.5 340631.8 204537.3 496241.5 373543.9 0 531999.1 335337.2 472889.2 0 579996.3 481849.8 0 1038889.5 0 0 882778.6 0 645117.5 310208.6 0 0 632013.6 241929.1 263797.4 540378.3 512412.5 0 525155.5 288318.6 495813.7 986909.6 543971.3 356678.1 875685.9 342515.6 587426.6 929790.8 630938.8 0 426280.3 544896.5 526539.4 585075.5 0 462392.3 510582.9 538567.7 633143.3 343934.2 0 409904.9 356218.6 347496.1 600018.2 459710.1 984126.6 596471.9 232996.7 0 218679.9 557334 255662.1 440437.7 0 0 407438.5 0 879222.8 0 0 375376.6 293100 0 365405.7 0 541519.4 0 584389.6 0 0 0 0 498406.8 966353.2 683161.2 236423.2 0 311108.6 0 0 0 0 0 576471.4 0 0 0 0 663764.4 0 0 0 353596.5 0 0 317628.8 535658.4 628868.1 574156.8 347277.8 776069.5 924638.1 0 0 0 0 0 997995.4 315094.7 335357.6 508048.6 0 0 346875.3 750607.4 0 829562.9 333573.3 430796.7 813546.1 575262.3 529941 0 0 0 0 0 306043.4 0 445663.8 650526.2 472561.1 688045.3 588255.5 0 908393 0 0 459555.8 1001785.9 0 0 0 0 276908.9 0 781893.9 246594 629647.4 749898.2 457016.1 188375.9 0 233481.9 550613.9 329139 0 337480.4 0 387594 0 59989.4 301912 0 0 0 0 663287.2 0 346981.8 523788.9 0 0 807645.5 0 0 0 510799.1 599370.4 491281.2 0 0 0 454617.9 405819.3 0 0 0 0 785085.6 386331.5 0 0 0 0 485396.2 585222.3 0 0 1013159.2 0 0 0 0 0 0 0 0 0 463.3277_290.4 - - - - - 463.3277 290.4 4 463.3428_218.8 657072.3 0 390948.1 0 207952.8 6238528 3145437 1389259.9 2668856.2 3072370.2 1953679.8 1907543.2 0 0 2015374.5 262906.8 72924.5 201799.3 1445243.7 0 1455502.3 3546634.9 2147557.4 1292407.6 68979.1 0 484825.2 503705.6 4692460.9 1814048.7 330617 1747832.2 3028392.4 797055.4 1475414.3 2021415.5 1117663.5 531641.7 772845.2 0 847073.8 2383068.4 1249138 0 988371.7 5051274.7 259058.6 1090035.4 0 509518 722816.9 307495.6 0 1215527.3 0 2625920.7 0 285720.3 1882381 2444086.3 0 2172241.1 1946818.1 310680.9 0 640272.9 4105430.1 1649651.1 2135613.2 0 801178.7 0 2338116.5 0 605400.7 532364.9 0 2514235.9 4059661.2 2096732.7 699556.8 2345589.1 0 786738.6 2526712.3 5833605.3 824464.1 0 1887066.2 0 0 0 0 0 1146978.5 2258327 3893782.9 0 0 903947.1 0 0 0 3038400.4 1224307.1 745848.9 537931.9 0 2057320.9 1457068.3 517981.6 1347089.4 1316088.8 2842683.3 1285173 0 2122817.3 575832 0 1918200.6 166712.2 1156954.2 473115.7 0 901548 0 2767648.9 306012.9 0 278475.1 38384 3565467.2 0 1332657.6 481946.4 4206535.3 0 0 4426846.9 751678.9 1908173.5 0 260481.6 0 3417992.5 1260381.4 780804.9 726077.1 643514.6 0 0 0 5722852.1 0 4113130.5 0 0 578727.6 1000846 0 877915.6 1038297.5 0 1390452.4 0 2599918.5 1167152.7 843186.5 2405751.7 974894.6 740703.8 940195.3 1016151.1 673633.9 0 0 812847.3 618720 0 734970.9 3841217.7 931039.4 1001891.6 693059.7 781388 0 887531.6 1222611.8 0 683587.7 746135.2 0 6103658.8 723987 1208950.2 843909.7 0 0 0 709223.1 0 522746.2 1323450.2 6996930.7 1775500.5 1817042.9 2270774.2 413989.7 1756189.7 1329587.7 635906.5 1049117.3 1458407.7 1883505.8 1183183.7 620395.3 3011381 815032.5 0 2891359.2 1785803.4 1526395.6 621080.5 0 5938281.3 0 666604.4 778820 0 661884.1 1090867.8 631206.7 0 384480.2 0 556211.3 1516457.1 0 1267073.6 567029 1156101.3 1947342 698313.1 828384 0 0 0 463.3428_218.8 C15794;C17733;C17735 Castasterone;7-Oxateasterone;(22R23R24S)-3beta2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one;7-Oxatyphasterol;(22R23R24S)-3alpha2223-Trihydroxy-7-oxa-5alpha-ergostane-6-one M-H;M-H;M-H Multiple NA;NA;NA 463.3428 218.8 3;3;3 463.47_19.2 287536.8 202631.2 477899.5 225989.7 265747.1 254609.3 232677.5 248252.5 285252.8 193435.2 246544.3 313749.1 265312.6 214208.7 216824.1 222201.4 279077.8 227591.9 242711 196449.5 308219.9 221923.6 227375.9 258606.8 278165 220921.6 173879.3 220256.6 234005.3 271680.7 233115.4 273558.4 277887.6 293754.6 296756 207111.9 241832.3 228579.2 240402.2 259611.4 237637.3 220139.7 223502.2 197456.3 229874.7 233192.2 196053.6 216098.7 257556.1 439411 1443603.7 0 0 0 217492.2 249595.6 243388.1 244681.5 208331.8 199650.1 307523.5 206648 207770.9 211906.8 236294.9 223546.9 225423.1 244789.1 240045.1 186707.7 208886.3 226983.5 227937.3 230016.4 0 0 231367.5 239085.9 279831.7 204878.8 268547.2 239848.3 154247.4 263628.3 223205.3 207049.8 305323.5 278113.8 200361 219269.6 229911.8 688335.3 204326.1 211182.9 621867.4 226287.7 206001 1224310.1 0 0 0 0 0 319797.4 200687.8 224555.9 347778.5 214960.2 299169.2 316532.1 277645.8 255582.4 212368.8 314706.2 344761.5 298962.8 421475.2 330711.3 320270.3 398166.2 234605.4 365339.9 206076.3 0 327826.4 315586.3 310900.8 268650.4 319508.7 213366.8 269484.7 310858.9 361351.9 321129.1 366345.8 204712.2 254762.3 0 276527.6 214847.2 377480.3 218417.7 261430.4 243295.6 338201 385841.5 0 0 0 154024.5 244800.2 200593.5 217058.3 210880.4 214612.3 408875.8 679921.2 191549.8 706005.5 229088.6 621113.2 254951.3 224340.6 234377.2 258418.8 233725 212036 227076.8 242927.8 231405.1 205613.9 232622.8 239952.3 205212.5 209024.5 229601.3 219766 207459.5 193325.8 200336.5 210510.7 211878.1 213381.8 218243.1 204453.7 217011.2 199952 939597.4 211241.5 257575.6 211304.3 211090 224632.8 207961.6 252982.3 193463.9 142627.4 989860.3 161585.5 0 0 59448.2 281707.9 260488.8 217179.9 266689.9 263591.4 294954.9 227927.6 333719.3 231055.7 241555.1 255499.1 233291.4 287168.4 314806.6 204980.3 1250715.4 338675.9 319067.4 208987.8 274820.4 0 0 226204.3 240343.8 293169.5 244612.6 279261.1 272268.3 278531.1 226225.4 236793 260418.7 0 281541.4 241047.2 233280.3 296716.2 349008.4 307072.3 304039.4 271042.5 211798.1 162948.9 172894.8 310136.3 463.47_19.2 - - - - - 463.47 19.2 4 463.95_25.3 379833.2 5242730.7 2424918.7 1418465.1 410474 696826.8 455070.8 182345.1 358961.9 382231.7 110575.8 563048.9 130832.8 339516.7 440791.2 649178.2 153991.4 528284.4 135237.7 221394.2 166000.4 215325.2 1326303.5 157677.3 1158516.2 1022090.6 1178397.4 96002.4 140631.7 116643 148819.3 176754.2 138381.3 185562.3 177693.1 146860.4 151816.1 143158.9 212544.7 142769.5 259097.4 931944.5 646933.7 565225.3 717239 1121166.9 149661.6 146323.8 2706249 1752308.7 254515.9 753890.7 2301123.1 914138.1 31114.8 1278684.8 78332.1 687550.9 58374.6 20572 16998.6 0 25677.1 342319.2 52765.4 0 831889.8 33689.1 66088.2 517731.6 1377365.8 74959.9 31879.4 0 2116772.9 747381.3 93373.3 97154.7 1841883.6 759846.5 699306.9 0 52045.3 1738888.9 95946.7 374377.7 0 32450.9 37746.7 0 22157.3 362043.9 0 44138.2 0 1884962.3 1110556 3819954.4 601028.2 863227.5 1026954.3 289871.7 159940.7 1183531.5 20336.3 876101.5 142083.1 906276.2 88480.8 1270918.2 414810.8 1211366.2 2053924.3 704187.2 605238 794092 58319.2 618585.9 1274672.1 74742.4 80297.6 41224.1 380320.6 263680.9 970711.8 834039.4 0 56761.2 1130385.3 12027.5 0 24095.9 42587.1 742089.4 37926.6 730233 29352.1 0 52473.8 54964.2 904451.5 0 22293.1 32737 0 296998.1 5028689.3 2294871.5 1386981.8 1077869.3 127305.2 12232 0 0 0 1198543.2 0 957701.2 1910960.5 373688.3 1213030.9 0 2359585.5 858335 519647.6 1304746.2 3371715.5 1420375.8 0 0 689236.1 0 4128.1 1390656.3 827230.3 0 0 0 0 0 990239.8 504523.9 334410.5 535549.4 1072441.3 635496.9 0 1283876 0 0 0 0 418025.5 20467.7 121961 0 3307213.2 1104052.6 1079886.1 1097361.9 950555.2 483841.3 404290.6 193886 177969.6 1770701 209540.6 322077.1 187984.8 256306.8 188363.4 393487.5 185390 0 202275.1 189755.6 238715.2 181783.4 256077 182935.1 1096696.2 242758.8 1318958.7 963326.1 169206.1 0 0 0 158570.4 185353 187163.5 2650296.8 291326.5 255755.2 0 240021.3 155163.7 649338.9 213010 0 261161.5 864894.4 293418.4 1356094.2 886592.5 4318831.1 190262.8 463.95_25.3 C18581 Amisulbrom M-H Unique NA 463.95 25.3 3 463.9662_116.3 77324.5 0 0 0 36379.9 51735 0 100231.8 48085.8 104732.7 78151.9 55988.4 61386.7 0 67714.3 60268.4 46136.3 126666.6 66754 50053.3 47567.6 44486.8 53513.6 70028.6 63403.2 0 0 92571.3 75509 0 61395.9 71148.1 68931.1 0 61345.2 80339.7 63890.9 55431.4 0 0 0 40030.9 0 54621.4 58031.6 78595.3 0 70845 0 0 150829.4 0 54384 0 34052.7 72761.4 105862.2 0 67068.4 0 71105.9 100856.5 62699.4 88711.1 76960.3 0 26790.3 65196 33235 54470.6 0 66115 54817.2 52441.6 0 0 0 80388.5 75463.1 0 57208.3 0 110457.5 41125.6 86040.2 0 0 74712.7 75312.3 43105.5 24666.5 104962.5 85975.5 0 59294.8 107913.6 53760.4 0 93008.7 0 79889.7 0 0 0 0 80519.9 82171.3 113396.4 51909.1 105595.7 118254.3 59231.7 26526.6 69531.7 0 0 0 67439.2 40923 47322.3 79337.9 0 59755.6 0 86492.2 0 0 72128.4 81954 60897.4 0 68411.2 73375.3 34542.3 0 0 0 0 0 54694.1 64753.4 98495.7 0 27127.6 0 0 0 0 0 0 0 0 77469.8 0 108455.9 0 37626 71066.1 0 24452.8 0 65379.2 0 0 47099.7 83875.9 0 0 0 49187 49804.8 0 74274.3 77761 0 56254.8 0 0 106170.9 0 71463 51012.5 58007.6 93052.3 75840.2 42498.3 0 0 0 0 0 93085.3 31315.7 59432.3 113876.5 79570.4 0 0 0 0 72262.5 73988.2 92426.1 0 51425.4 79046.3 59377.2 0 0 0 112127.1 73314.6 0 0 51373.2 0 63110.2 0 62136.6 0 88584.5 63678.2 0 0 0 78042 0 0 0 19761.1 0 65259.2 80804.5 0 0 0 0 102118.3 0 47497.9 23168.3 74443.4 0 0 0 0 0 463.9662_116.3 C00063 CTP;Cytidine 5-triphosphate;Cytidine triphosphate M-H2O-H Unique InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N 463.9662 116.3 4 463.9872_19.3 821540.4 651527.8 518826.8 616054.4 729771.1 1142965.2 1249936.1 725286.1 722364.4 550801.1 870973.7 986385.6 803217 609523 712135.2 696684.7 820086.9 721258.2 714474.9 671384.3 919050.8 714135.9 671090.9 800258.9 755065.6 660975 537004.1 765964.8 1143457.4 717333.8 618960.9 717974.7 833520.3 631950.5 947972.3 683656.4 676759 830522.4 686448.8 762423.5 676576.6 768366.6 667297 841621.9 684519.6 672332.3 697919.4 702982.9 676142.5 590838 339201.3 0 0 0 808168.6 685763.8 756170.5 705362.2 750528.3 714270.8 845295.4 750622.6 660578.8 722913.7 761302.5 725148.5 714738.3 767532.9 855657.3 692829.3 683277.3 838389.8 685467.6 693180.1 0 0 700070.6 801127.5 729603.3 635055.7 728277.8 784546.1 976948 755051.2 649894.6 671581.2 1051440.8 626042.9 708765.7 643860.3 696569.4 660045.8 665711.4 625312.1 762190.2 700947.3 648507 1612862.4 442748.7 0 0 205416.4 647469.2 629747.6 815270.5 747393.5 804205 808161.3 808576.6 758059.7 724262.1 669173.9 677345.7 729636.6 771091.1 787872.3 1065304.3 873499.5 785771.1 680675.5 632030.6 978353.9 762838.9 305080.5 807423.5 763054.6 811550.3 621086.4 800032 699629.1 805512.8 725967.4 794303.2 718233.1 726383.2 683169.8 661540.6 0 754453.9 658719.5 825069.8 812564.4 618991 551885.2 791294 1033351.8 0 0 0 0 661425.9 525213.8 792009.3 657205.6 802959.2 1496079.2 630569.5 597194.7 618759.1 871481.8 557078.8 1048072.2 718109.2 753057.5 880201.2 887605.7 635694.4 688032.8 807799.4 847687.1 620355.3 803803.6 815756.3 539803.7 577039.2 733606.3 818647.3 792775.6 1000149.3 717014.8 739625 692277.6 667855.7 692801.5 737063.2 701080.2 720652.1 676928.6 821261.2 770211 690843.3 789148.4 705257.2 763545 745956.4 752886 582380.5 595911.1 543082.1 0 403785.5 113536 957030.8 744509.8 777737.3 639933.6 870516.9 974488 870529.7 920734.6 762734.2 743434.8 814341.8 727467.8 953945.4 748723.3 649424.9 646269.8 855644.2 817304.4 810307.9 883405.3 0 0 739881.1 894274.4 724769.5 884026.6 788999.4 947920.1 842654.1 748535.1 614846.5 675347.6 0 745548.6 712618.3 633945.5 672163.8 748623.2 809412.9 663731.3 662132 623627.1 579258.5 573520.3 678962.3 463.9872_19.3 - - - - - 463.9872 19.3 4 464.2819_216.6 1870880.5 1197964.6 819153.9 0 2342521 1984425.5 1605406.6 0 2017436.6 1907915.7 4045262.4 1334833.1 3410295.5 2441932.5 2928709.6 1906979 902903.4 1473624.9 3028075.8 1281107.7 425579.6 1227979.2 2093296.4 1446673.5 1610178.1 0 0 1554821.9 2031885.4 1373053.2 0 1793003.1 2386884.1 1214085 3512770.4 1976331.4 1054889.9 1186120.8 0 862725.1 1460579.1 437262.1 0 1260101.3 774044.8 1913884.4 0 1887207.2 0 533616.8 0 0 495146.5 1267939.6 2396361.2 0 1993967.3 0 2462367.8 2413913.1 0 0 0 1201467 1985277.5 0 1315153.5 1841948.8 407063.5 2545853.6 0 0 995661.5 1565207.6 540665.1 0 2003999 1359887.6 1262283.5 0 1668824.6 0 0 3610035.8 2125489.2 1531537 0 1623325.1 0 1603778.2 2886703.4 1765390.4 0 2924058.8 3105079.2 1903217.2 0 454884.3 111971 1781144.4 0 800863 0 1991335.8 0 0 0 0 847075.6 0 0 1137167.4 0 0 0 1834211.9 0 999775.3 0 0 2032023.3 0 0 0 0 0 2754354.2 0 0 0 1932990.1 0 0 0 2926776.5 2237133 0 0 0 0 0 1064656.8 2077394.7 1609553.3 3929615.1 1355591.1 682206.8 0 0 0 800676.9 449401.8 2043835 1809692.4 0 1938796.6 2452494.7 2087194.2 2283511.6 0 2210980.6 0 2243885.9 3180078 0 0 881819.8 926672 4043790.6 0 0 0 956995.3 532500.1 485261.9 0 1597060.9 0 2116933.7 2006043.7 0 0 1527954.9 0 0 1379940 2086909.1 0 0 0 0 1715859.2 0 0 0 1366680.1 1033235 0 1490700.7 0 810262.4 975644.6 1682829.8 0 0 0 2732991.3 2499258.3 0 1849790 0 0 0 2353761.8 0 0 0 0 1045454.6 0 0 0 1215612.9 757095.5 0 1686760.1 2009067.3 0 904446.7 0 0 0 1420103.4 0 0 0 2327043.4 2070662.6 722680.6 577680.5 2916865.6 0 0 995928 1703794 0 3357121.8 464.2819_216.6 C02592 Taurolithocholate;Taurolithocholic acid M-H2O-H Unique InChIKey=QBYUNVOYXHFVKC-LVMSMGIASA-N 464.2819 216.6 4 464.2999_44 18147579.7 26930566 24452914.3 4060480.5 13692554.3 6402568.1 74828747.6 11719258.6 19886817 1061213.4 20446398.8 18229538.4 2231878.8 0 3223037.2 13743819.7 15713892.5 15804519.4 31161507.5 1343158.3 11590034.6 67325879.2 64382129.9 13078882.8 0 25821500.7 19750269.5 19693886.9 9387371 15209985.5 13638467.8 9137484.4 2358507.4 38696126.3 0 1740547.2 0 21685440.6 168494049.8 22674771 20706690.8 0 0 4321878.8 4692641.9 31439072.8 3589728.6 6006490.9 11921656.4 11588496.3 42223135 49152486.2 13389487.7 19154952.4 6864162.2 0 4461911.6 17147298.3 8990376.8 1356081.1 24881687 81448749 13798344.7 18388326.8 33277332.3 26804926.5 0 25120942.5 861573.1 28243935.8 17309966.3 9754273.1 49103040.6 4428371.1 11518729.1 0 89319343.1 63602375.4 0 0 0 69090595.1 0 18520956.9 2355720.8 0 0 31667375.4 10951298.7 14874373.6 104838266.6 2555726.2 21943366.9 8658121.2 0 12803948.3 0 9813353 11713499.6 43695228.6 31222952.5 25876359.7 0 6376592 50454622.1 71572118.2 1517168.6 0 6429782.5 0 0 63175519.8 0 3781457.4 0 20590859.6 0 52978455.7 57005252.3 0 63201890.8 7438446.1 0 12882805.1 0 0 7165863.6 19632000.6 35125694.1 0 38651286.4 16893845 0 49896541.7 0 34191281.9 41508883.4 0 55111639.8 80019271.5 12721348.2 679486.8 24276840 0 13240923.1 0 37906380.2 19505749.6 74217247 2129656.9 3204684.4 0 531398327.7 0 13725777 1440675.4 0 5033572.3 1720107.5 0 0 0 0 0 0 0 0 0 2257492.3 10930836 3735034.4 17945224.4 0 2544308.5 259293.6 0 0 0 0 0 0 0 0 0 13542097.2 0 0 1613548.5 0 893203.6 7807016.7 965910.6 442685402.9 149363.6 0 741258.7 4328210 883736.3 3018752.7 71043103.2 33794643 33330281.8 22888604.5 19974600.1 1056741 36552968.9 50378279.3 511003 24219476.3 25814171.7 6813769.5 0 42924146.1 0 1404471.7 16782662.1 0 0 5444178.9 0 5240797.5 12475525.7 34214954 32549304.2 8832634.3 6606130.8 59055653.7 6552909.9 11353365.6 0 0 0 31569703.5 0 4754172.4 0 32360558.6 13545868.3 4810166.3 0 26706375.3 0 29073999 32926270.6 30927525.9 77252518.9 24143787 464.2999_44 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M-H Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 464.2999 44 2 464.3145_239.3 14603291.8 30692729.7 22198475.1 23554644.3 3720536 3791438.3 3650006.9 4368355.7 9371698.9 8513106.1 20619211.9 4192820.7 4455756.8 9335388.5 3789813.7 5012544 3686934.2 4301284.8 22647503.1 12229069 6225944 10460627.1 3776013.7 13069502.9 7684826.7 43360318.8 32819475.9 15160763.4 13208045.4 33246332.9 3759178.3 6866404.3 28833232.3 5287553.4 19924282.1 28713278.9 13562034.3 5243678 8131830.3 6760859.6 8784234.9 8447499.8 4340601.9 9339680.5 10162929.7 9046540.5 8919477 8916183.1 37506695.2 36307567.1 48550107.2 35832525.1 37446461.1 35746615.4 8092790.5 7818911.3 7142656.4 7129389.4 3944333.3 8049363.3 9700067.4 16558171.3 7974767.1 6528717.3 9189681 9487881.2 10428151.1 6029023.3 3774575.6 4133821.9 16701295.4 6512955.9 7953145.9 5620152.4 43621698.8 41860759.2 6106760.4 8825430.9 7193820.5 7583293.3 18873814.8 6700497.9 14749520.2 8535012 8241043.6 10610950.2 10037396.8 13834591.6 10584755.3 2772423.6 13760059.8 17635401.8 9984221.6 5717032.7 7443184.9 6356751.1 6591930.7 39577043.6 41423027.4 42757500.8 36489386 39854564.8 37042628.9 6487636.9 5284457.2 4401406.9 5892612.7 10669649.4 3181446.2 8733492.1 5637743.3 8264834.1 4296935.2 8400267.4 14727676.1 7991628.6 22743965.6 23770674.7 9244566.8 8038018.4 8398725.8 20385535.4 7354718.6 41581551.3 4898957.5 12140752.7 12599641.3 7790190.4 13577543.3 7726922.5 9185354.4 12155953.8 8112768.1 8334042 9052473.6 14275201.9 7076933.7 0 7781080.2 4843493 6919242.7 11086045 8245140.6 9144636.6 8939043.1 9554064.9 49371660.7 47431816.4 35371771.7 34234326.1 37234165.8 35144501.1 4035160.5 23415323.2 8067691.4 6767264.8 3402924.1 5577274.3 4605094.4 5084070.9 12096323.2 6994079.9 10528178.3 3891830.6 27300296.3 17734026.4 4962836.9 5709021.9 28532765.1 3595854.9 4457564.7 6159778.2 9312887 42159552.7 38822250.3 29975934.6 14159474.7 5079724.3 9568156.8 6947110.9 10835817.4 12626302.2 3976200.8 11583769.3 7893549 6573866.8 10439605.7 5427665.3 8665279.2 6910805.4 7149021.5 6698882.7 5987058.4 9820650.9 8013635.7 8605568.7 49468184.2 31311104.6 31367572.4 37269866.2 39003775.8 42588637.9 8622512.1 4513151.3 9142938.8 9273817.1 5413950.9 6507501.2 11943749.8 9494315.4 6832232.2 6226299.1 12299140.6 7544933.3 5984132.9 4685435.6 9562166 6868302.1 6566681.8 8189535 9602395.5 5285985.5 37496966.7 36730336.8 4030539.9 8227352 30010966.7 6796850.8 4007908.5 14456323.4 6978374.7 17126971.9 6815548.9 3845330.8 0 4149986.2 14991059.3 10654713.5 14005772.6 5729909.4 9496674.1 7404616.3 12295286.3 38116279.1 39052765.1 37853646.9 9549615.2 464.3145_239.3 - - - - - 464.3145 239.3 4 464.4684_19.5 391321.7 111237.6 302482.2 968030.8 424873 315179.4 410522.5 456548.6 474530.7 444858.4 467936.4 553471.2 510630.9 406345.2 1959448.5 450855.5 524956.3 521892.2 496596 496991.3 669267.3 444554.7 2716546.8 528460.6 531280.4 278387.4 479389.5 409256.3 544114.3 503092.5 317432.1 375392.9 597288.3 512000.3 550842 476888.3 459458.3 425007.9 452507.4 516704.3 451869.2 415741.3 459948 1625273.3 364328.1 398671 413743.9 384457.2 493325.7 448291.3 139169.1 0 0 0 390609.2 2506205.8 587375.9 562526.6 463049.2 475966.7 574188.4 448170 449402 451071.1 365754.6 460262 479877.3 427617.7 645822.5 360871.3 453282.7 473338 478259.4 507531.4 0 0 541945.6 588105.6 443943.5 425558.9 561909.2 541394.6 368583.6 519536.5 494901.9 434612.5 574569.4 406180.4 441911.8 457119.5 413109.3 475037.5 446080.9 425458.1 2334364.6 433138.4 386897.7 132833.6 61249.9 0 0 0 0 428556.1 553676.4 526208.6 501521.4 505225.3 497962 355239.1 502709 417861 457870.3 409038.9 465199.2 537926.6 715045 464308.9 416935.1 451671.9 887686.3 683617.8 444999.6 27838 573537.7 525888.3 1579566.1 397021.5 577981.9 427008.4 506956.5 559620.2 499889.3 519899.1 450995 378918.7 407341.8 0 519241.8 393618.4 1078646.1 398664.8 456495.7 1876605.2 559807.9 653165.5 0 0 0 230409.5 319906.8 348653.6 317682.8 336911.9 1679988.2 1746354.2 2033502.2 328776.9 1437375.4 345801 1050446.5 406747.2 350748.6 396083.2 394096.6 347106.3 1654196 404409.7 378161 337209.2 319361.7 519198.8 720465.8 1308042 1032071.7 367921.8 738376.3 327043.6 334272.6 333193.4 326167.2 349553.1 333283.4 346162.5 352386.8 351499.6 315191.8 959757.2 348030.3 431864.6 324821.9 381717.3 317805.9 363655.6 367189.9 290056.7 200289.2 151783 804828.1 3318149 69805.2 138728.5 609419.4 486187.8 486250.8 487837.3 496610 517826.6 551846.8 638681.3 510463 520169.6 588994.7 464464.1 527629.2 515054 398563 505701.6 602116.5 606550.8 526307.9 564261.5 16180 0 505136.2 544657.5 561312.3 554942.2 525924.5 594984 521497 407932.9 464380.1 519691.4 0 600337.3 530435.2 447546.7 541471.9 540696.5 529746.1 491680.8 456924 413063.6 421061.3 499966.8 467976 464.4684_19.5 - - - - - 464.4684 19.5 4 464.6415_26.4 0 4073415 3433019.5 2582672.4 0 0 0 0 0 1298431.9 0 0 1408025 0 0 0 0 1243653.1 1239531.8 0 1062432.2 0 0 0 0 1967546.5 2389118 1974418.6 0 781936 389937.5 0 1926241.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3784641.1 2391562.8 2709150.3 1733219.1 2600225.1 1900799.8 0 0 0 855931.8 0 0 739183.2 0 0 0 0 0 0 0 0 0 1066296 3691956.2 0 0 2003587 2945650.6 0 0 1354211.5 0 0 0 0 0 0 1163942.2 0 0 0 1415229.8 0 2134011.1 4561873.5 0 0 0 1270016.6 2154829.5 2682942.3 1897783.5 2728026.1 2254805 1576297.6 0 0 0 0 1028323.5 0 918781 0 0 0 0 0 0 0 0 1229244.5 1400525.5 0 0 0 3266204.8 1736610.8 0 1072357.5 0 968681 0 0 3878055.1 0 1554870.2 0 0 0 0 0 0 0 0 0 0 0 0 2847025.4 3119518.3 2971141.5 2116804.8 2921296.3 1481499.5 1535403.3 0 0 0 0 0 1705600.5 0 0 1614447.2 0 1839278.5 1801683.4 0 1331340.5 1739828.8 0 0 0 0 1598785 3537553.8 2222253.8 1361028.6 0 0 0 0 0 1543423.2 1290779.3 0 0 1678053.6 0 1776646.3 1746086.5 1472792.4 1276946.7 0 1332098.1 1044090.9 1548520.5 1172454.3 5406123.8 7120317.1 2459301.6 1583163.8 2257013.5 3409954.5 0 0 0 844964 0 1026265 1297856.6 0 0 0 1038633.2 0 1215848.9 0 1209556.4 0 1162184.9 1335005.3 0 1248702.4 4092935 4209560.2 0 0 0 1314151.3 0 1299592.2 0 3486146 1546339.6 0 0 1311173 0 0 1423144.7 1800889.3 1587300.6 0 0 5467460.3 3331710.6 3939291 1174204.8 464.6415_26.4 - - - - - 464.6415 26.4 4 464.7314_22.3 19347521.3 3941296.7 11063381.2 11330587.1 17639193.9 22220418 21907112.7 19303563.3 21775554.2 18914185.6 26989007.8 23613243.8 22190734.9 19390273.1 23685034.8 23349463.6 22363701.1 20204445.1 22937245.3 21233718.9 25874720 21244700.4 19582227.6 26968722.2 24643518.9 10405286 10696410.1 17602280.2 23654847.8 24408067.9 21219433.9 20102336.2 25084005 19762608.2 31948692.8 23097184.1 22945327.8 24664672.8 22050291.8 20512602.1 25654161.8 20960361.5 22685618.5 18507413.3 16890036.4 21366989.2 20018045.5 17245575.3 10642642.8 9426460 3089065.7 5480731.2 11411430 10421543.2 20571508.3 25619917.8 22318010.8 21720520.3 24270770.5 21261913 22501754.4 24092033.3 23432411.2 20133962.9 23130424.8 25742099.1 20344892.2 23009107.4 28689546.6 25668998.1 21584981.8 19694495 22000057.7 25534602.9 9362211.9 9118773.8 23052479.5 23615797.8 23039340.5 22679960.4 23417742.2 26470826.9 25844580 22039404.7 21539738.7 17949174.7 22882220 21279713.3 20417469 18898412.8 23236305.4 19880285.6 14508102.9 23987976.9 20934825.9 20832490.7 19347120.4 8559037.9 8834573.2 4128111.9 3799803.5 7859228.5 7936483.3 21751100.7 22559045.5 22771474 22275489.6 20517656.7 23133718.8 21970237 25799451.5 22984144.6 25433432.2 21269202.1 23788679.2 22668620.8 28944198.5 21103523.8 20153780.2 20089045.5 19437122.1 28205165.1 20771847.2 7883532.7 23928619.9 21286215.1 24249578.7 20844780.1 21782096.5 18998575.7 19732395.8 19816773.1 23468282.1 22035268.4 19926925.1 22743598.4 19917643.1 0 21398331.7 19258308.6 21984948.1 21155912.4 17143285.1 17967203.1 22882049.7 30986574 11733476.7 14165254.7 5248196.3 4832458.3 11226260.7 7084141.8 20307694.7 20951774 28666964.8 21540774.3 21839873.2 18529990.9 15604923.8 23761491 19041875.1 19978102.8 23003352.5 24848317.3 29847274.6 33176244.3 20249148.2 21416683.2 25111575.1 24565618.3 19569773.9 25578024.3 23487467.8 13493305.9 8179598.7 24053549.6 24737592 24173433.9 19883177.4 23641505.5 25927536.7 20494701.2 20012919 21831956 17931783.2 19118369.4 21460255.7 17662271.6 21472312.6 21835528.9 18502052.2 19459207.1 17142485.9 18636012.2 20427875.9 18795042.5 14710333.8 13466596.7 4720141.3 4591837.8 9222543 9802065.1 26565010.1 24628480.6 24134169.5 22917058.2 24298020.3 24709731 22450818.8 25726811.9 23322374.5 24796314.3 21689988.2 23104328.2 22762403.8 26035477.3 22371630.3 22877837.9 22477876.4 24307929.8 21161271 23931368.3 10879416.6 9880003.1 22896833.7 20744097.5 24668838.2 21215224.9 20049137.1 22638531 23681462.4 14394769.7 19909344.7 20155437.2 0 20329562.7 19090217.6 19102236.8 23688498.7 20949706.7 22518980.4 20949564.2 17219993.7 9115081 9606699.7 5117154.2 19654621.7 464.7314_22.3 - - - - - 464.7314 22.3 4 464.813_25.5 1359715.4 7258551.1 5155214.4 5847702.3 4485100.4 4185887.8 0 1623514.4 2527102 2319634 1309304.1 2004872.1 0 4835344.5 0 1916404.8 3245024.9 2012805.9 3483225.6 4316275.4 1560222.1 383579.3 0 2124524.9 2321935.7 5506043.4 6386817 1430524.7 2168461.2 2277403.4 2295808.2 0 4935652.8 4086916.9 0 2419521.8 0 4700981.1 3683564.4 1681463.3 0 0 2217879.7 0 3044969.4 1046187.7 0 1536187.1 6896372.2 6952817.6 7637051.2 6124808.1 4579917.1 4294192.5 0 0 3473659.9 0 0 0 0 0 1493839.1 0 0 0 2634300.4 0 0 0 0 1247435.3 3497475.6 0 4438580.1 4878354.5 0 0 1971008.2 1278212.5 3204316.6 0 0 0 2323381.5 0 1046318.9 0 0 844640.1 0 1169661.7 1955363.1 2355304.1 0 0 5324077.8 5767786.3 6868937.6 6579585 7723967.5 6961797.4 6704520.3 1424132.3 0 4338579.2 0 3492738 2465957.7 0 0 0 0 0 802982.7 2029919.2 1202681.2 4978464 2293367.7 3081557.1 3399093.9 0 1399204.3 6602646.4 1107947.1 2361781.6 0 909400.1 3038538 5031683.4 2787358.8 2221962.3 1793971.4 1343874.7 5714151.3 3895630.2 0 0 0 3274009.1 0 2556498 2022994 0 0 0 4016303.4 4206131.9 4515679.6 8331449 5677862.7 8033413.2 2689364.9 2350016.7 0 0 2112872.2 3362311.6 1629507.8 2123219.6 3166005.1 3647226.6 3086211.8 1537615 1170042.6 3594678.7 3694110.7 2087013 4969472.5 3339170.8 0 3106735.7 2638387.4 5736102.1 6953263.5 0 0 0 3628650.8 1760393.8 0 1706019 0 3640057.6 1495078.6 0 0 1325641.2 1072311.8 0 0 2068735.9 0 1632815.8 2125710.4 0 4786979.9 4291986.7 8004078.6 6204209.1 4907570.4 5203671.6 2300876.7 0 0 0 0 0 0 2107612.5 0 0 1850814.4 0 2158787 0 0 0 1605076.4 0 0 2051712.2 4975243.7 4758382 0 0 1747360 0 0 0 0 1895409.3 0 0 0 1601300.5 0 0 2678369.3 1465881.9 3071185.7 1250729.6 0 5883878.6 5736333.3 8551749 0 464.813_25.5 - - - - - 464.813 25.5 4 464.8495_195.3 0 0 0 0 246980.1 204090.7 191856.5 0 213624.1 0 180554.7 261892.5 405074.8 344175.9 325488.5 195610.9 397546.2 233880.8 199119.7 217129 347760.3 239320.6 242340.1 270716.7 270213.6 298435.9 0 0 288347.3 201414.4 247920.7 0 0 257977.7 220362.4 250682.4 203930.9 206755.2 362867.8 561116.8 642499.6 498803.9 317100.8 509883 325041.4 508458.1 336714.7 311279.6 383167.1 401852.6 0 199879.8 0 261047.1 531028.7 270888.7 309433.9 428739.9 604982.3 448158.3 340121.4 410511.4 261053 172392.2 251078.6 434217.1 249729.9 313666.1 483856.2 380339.6 278770.5 169821.6 467766.1 507057.3 317469.5 283480.9 429469.4 507455.4 447140.5 452680.4 239948.4 560567.1 317445.9 314555 177250.9 276472.8 209893.9 385225.6 271654.5 404651.2 290461.9 243361.5 217940.1 376188.8 356991.7 180651.8 257773.2 153391.8 186364.4 246355.2 241600.3 247852.2 182192.5 360990.5 170955.5 490213.7 440421.3 416993.9 342748.1 449669.5 338431.9 204679.9 277212.2 289349.6 241772.6 298055.3 492689.8 361884.2 441390.7 463198.8 436601.9 452082.7 245669.3 242407 351955.1 338619.7 488669.3 267315.2 447019.6 284489.8 371212.7 300173.6 380869 196534.6 293540.5 401046.6 354048.9 224388.8 398800.3 580532.1 364456.5 245419 334403.7 223463.7 229959.9 212895.9 193437.3 150592 0 0 266749.1 0 384013.1 357168.4 491450.2 449110.4 453526.2 584638.4 533714.5 402135.9 440318.1 247442.2 413762.1 384923.2 385980.5 413325.4 409193.3 329612 258344.2 126848.9 444957.3 428087.7 401715.7 335813.4 235874.5 132857.7 221513 371605.4 345447 217589.2 346980.2 359693.4 258267.5 263173.6 230229.9 308022.3 204402.6 326463.9 195978.5 345368.6 204862.8 371854.9 161090 156919.6 168605.6 175304.7 278286.1 207951.7 0 212561.7 245218.7 0 199236.6 310453 342121.7 262219.8 265548.5 522193.6 433499.7 490879.8 506148.9 512018 290823.6 386393.2 526521.8 407432.2 375533.1 402685.5 297765.5 376130.7 356107.1 436781.7 281484 270652.1 358068.1 190918.6 347441.6 274676.6 269653.9 367040.9 368311.2 439847.2 228438.6 359840 188345.1 325521.9 412030.9 408670.4 209725.3 317232.7 268363.1 55582.7 115406.9 212804 201288.5 0 77379.1 464.8495_195.3 - - - - - 464.8495 195.3 4 464.9718_38 0 0 0 0 0 1490409.3 0 922379.7 0 0 0 0 0 0 1544452.5 0 0 0 0 3826503.1 0 5156340.7 0 605967.8 215938.8 0 0 0 4840178.4 0 0 1155748.5 0 0 0 0 953800.1 104548.8 0 0 0 0 1413855.6 3295862.1 0 1966133 0 0 0 0 0 489426.5 131482 45798 3460534.4 0 0 0 0 0 866536.3 0 0 3179149.9 1526854.2 0 0 0 0 0 0 0 0 0 99816.3 632807.6 0 0 0 0 0 0 0 4695695.8 3508346.6 0 3307586 0 0 0 0 0 0 0 5883602.8 0 0 0 76911.1 846733.4 2191371.4 534278.6 679606.8 568277.6 0 0 0 0 1832220.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577627.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1636221 0 0 0 0 0 0 0 501351.9 1729655.9 469231.2 0 10394.3 0 0 0 0 0 0 0 0 0 0 1682848.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1885091.7 0 0 0 0 0 0 0 2417542.2 0 5209774.1 0 0 0 0 0 0 2863381.5 4175750.8 0 0 0 348071.7 1713288.9 412782.4 259600.1 0 0 0 0 0 0 0 2657575.5 0 0 0 0 0 0 0 0 0 0 0 0 273938.2 242776.2 0 0 5089846.1 0 0 0 0 0 0 0 0 0 0 0 3284376 0 0 0 0 0 557589.4 1578288.2 0 464.9718_38 - - - - - 464.9718 38 4 464.9863_20 1729167.9 1357490.3 1471064 1471109.5 3641365.1 1603849 1370958.1 1568077.7 1877999.5 1621678 1560650.4 1940331 3537784.1 1927969.9 5340664.4 5443471.4 1731845.9 2028331.2 1533449.1 1573256.2 1840897.1 3417890.6 5134846.7 1657699.8 1638248.3 1440088.1 1434304.6 1438383.7 1875345.5 1605828.9 1527723.5 1786718.7 1662067.7 1558161.3 1905530.9 3105791 3141659.6 1582628.2 1564368.3 1611821.7 2824625.9 4728845.2 4491416.9 1495789.3 1429104.5 1511863.7 1528611.5 3124262.6 2032183.4 1356347.8 1803478.3 1239626.8 0 0 3236182 1627332.8 2407061.9 1913570.1 2068997.8 1712158 2554983.1 1914693.9 1846566.1 1919449.7 2878090.1 1866179 1807372.5 2474159.5 2595655.7 1725616.3 1922793.7 1733023.5 1802069.7 1770993.3 1480723.3 0 2087331 2474901.3 2174813.3 1544151.9 2118923.9 2236475 1643815 2050188.2 1787784.4 1787446.8 2141685.5 1666600.9 1748002.5 5067058.8 1817949.7 1672603 4490092 5460215.7 4786211.7 1624554.9 1699845.5 739419.1 1248029.9 446418.7 455828.4 1229145.7 995369.7 4924104.7 2034257 2035907.7 4359515.2 1745333.4 1952670.7 1800788.1 1903211.3 1654615.3 1697569.7 1781383 1795190.4 1827758.8 2341741 2344933.8 1645095.3 4211552.4 1708011.9 2351409.7 1621098.1 1702206.7 1978046.5 1875553.1 3677905.8 4946566.3 3794635.2 1837543.6 1714918 1830409.7 2014684.4 1772754.5 1706334.5 1796249.9 1791628.6 0 1866071.1 1788814.7 2043074.6 1571151.2 1789614.4 4430254.2 1989540.3 2479393 1302705.1 275268.1 0 755977.8 921673.4 3371456.7 2840277.7 2557361.9 1051777.1 0 3288614.9 820238.2 3602239.9 2363430.3 1909250.6 2646725.2 4294742.1 2483794.1 2553674.6 1194847.7 2209623.3 2484073.6 2758412.1 3439495.6 3684542.7 2203263.1 4427274.4 1017425.6 2087660.7 5336718.7 3765433.9 1043298.9 1632078.9 1071316.6 1262683.5 4152302.9 3011772 1177409.2 2582279.1 2100478.3 1271747.4 1884749.6 1176932.8 2889545.8 3075702.4 1181053.9 1201415.8 1101815.5 1034754.5 2873273.7 1236018.2 1157536.6 967113.1 654405.9 1387879.3 1429293.9 2106767 1871849.5 3795769.6 1842497.5 4037873.7 2047610.1 2011487.8 1942324.5 3523894.3 1654715.2 2053037.8 2111128.9 2071933.2 1882775.7 1622399.5 1722879.6 1942860.4 1849818.4 1569272.7 1995173.6 1159367.8 579596.2 1795812.1 1978635.5 1896722.1 2043862.7 1780219.3 2111184.5 2013051.8 6946885.8 3275988.1 1771904.5 0 3731418.4 1686037.8 1817493.3 4286024.7 1734886.9 1775368.6 1824054.2 4365209.9 1540395.1 1658645.5 1798143.4 1543935.1 464.9863_20 C18809 Temefos;Temephos M-H Unique NA 464.9863 20 3 465.0036_24.8 192956.1 0 2042588.4 0 2190003.2 1042523.1 361485.6 1935659.9 1940471.3 421503.3 441109.9 1067896.3 1041929.2 2101430.4 2594280.9 1395874 2117899.9 2644725.4 1489941.4 1286147.7 638608 1927668.4 683791.7 1342024.2 1775225.2 1041467.1 445.9 904840.9 2009983.1 1711235.3 1452333.7 1948907.2 956379.8 488040.8 3380459.2 768321.5 2168204.7 3393048.5 2413233.2 2649271.9 519007.7 1486529.1 2412091 1157366.4 934727.3 2670556 1296642 2198525 0 0 0 0 579610.8 125608.7 1738964.5 925243.4 1588753.6 1403571.7 1758766.2 1436351.1 2653046.2 2387995.3 731476.4 2137248.2 2016503.1 1454880.2 1989933 1234933.9 1508097.1 1207414.5 1893476.7 1639274.5 792939.2 4724805.5 121498.2 802250.8 1130477.9 685810.1 1535457.6 2089408.8 1080619.6 1747986.7 810611.6 1098783.1 2508676.9 2565497.6 2185937.9 1716152.9 1356270.8 2638453.1 1967820.2 1083485.2 1589969.6 1940423.6 1068543.3 900060.9 1861131.3 235741 263910.8 0 0 0 185587.3 963027 1233704.4 911483.1 2127336.1 1812447.9 1428032.5 1472675 1227320.2 1945732.8 1606670.4 1556303.8 1820373.7 4043986.3 1459845.5 1514187.6 1231617.6 1474206.9 1856747.4 1549601.5 2415787.6 0 1339632.7 1257160.6 2071061.1 1287775.6 405950.6 1632793.2 1537729.8 1324709.8 2235066.9 1823138.6 2462216.5 961002.2 2030702.1 0 969691 1079503.3 1389128.1 1798935.1 1145137.5 1950056.4 1882717.6 4623986.3 0 1213494.9 0 0 251355.7 2677833.3 860218.2 1421415.8 674799.2 3373373.9 1638492.2 1868024.7 1535971.5 2041603.9 1407508.7 2174341.5 5215710.2 1223764.3 1907761.9 1291366.7 2257200.3 1471146.6 1229050.8 1460832.9 948793 1851007.5 2114039.7 259463.6 0 1586394.7 1106899.4 1413929.5 1389372.2 1098937.4 383281.7 1159902.3 1226172.9 893497.5 1966242.1 1666044.5 2058977 1087241.4 893248.7 1877793.9 1858813.4 1382424.8 1698418.7 2603287.6 1396476.1 1021444.3 0 205975.2 0 0 0 2715119.5 1934725 669403.5 627774.9 1491119.3 446008.7 1076776 1218057.3 0 759423.4 3587093.9 1032960 929981.7 1440335.8 1035305.3 3679374.8 0 1391996.6 968761.2 1045851.8 1041985 415019.1 426836.3 2516962.1 1821315.4 2147949.9 1382057.5 3047955.5 1525639.5 1588720.7 2778542 1204527.8 1310772.2 0 1271228 2311379.2 1125661.3 0 2412437.4 1358861.5 2129496.6 1988872.8 0 363900.3 0 1174009.3 465.0036_24.8 - - - - - 465.0036 24.8 4 465.0808_35.4 0 14634961.5 6238482.1 5589029.2 0 0 0 0 0 0 0 0 0 0 0 0 2079977.7 0 0 0 0 0 0 0 0 5516890.2 7001033.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3230832.6 5338623.9 23776972.7 15101962.8 4047887.9 2443826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4572803.2 2788047.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5848142.5 5683872.4 22221225.1 22084356.5 4692838.3 5557783.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5215694.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4331962 2796291.9 16626705 14746276.1 4087430.4 2038371.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4887857.2 3456527.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19483066.4 22305845.7 5411738.2 4982426.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4373117.6 5252825.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4862876.5 4995764.1 15700266.3 0 465.0808_35.4 C06799;C10915;C11370 Granaticin;Bispyribac;N-Ethylmaleimide-S-glutathione M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA 465.0808 35.4 4;4;4 465.1237_295.7 809586.4 615636.7 787750.9 686845.9 300550.2 427350.8 501182.9 492211.1 247468.3 244583 312672.4 540547.7 531327.1 640273 401275.4 403983.7 349769.8 362033.7 396856.6 285808.5 458249.3 334804.3 369159.4 194412.1 458446.4 672870.4 332632.2 163992.6 206478.7 385507.1 234135.6 200260.1 297872 454393.5 310615.5 416995.1 402282.4 279188.2 539026.3 446807.1 430616.2 641890 200637.1 386592.5 225228.8 385906 227507.5 479150.8 709769.3 557831.5 600886.3 572579.4 334964 445883.6 212107 341854.4 240049.9 217075.6 577739.8 380363.5 296224.5 239605.5 691793.1 193989.2 405523.1 204354.8 380065.4 298818.7 253274.9 256847.8 268164.3 321710.5 307351.6 311363.8 478089.2 361004.5 252656.8 373710.3 421234.7 378021.6 167613.7 253263.3 255583 312423.8 496266.5 615488.7 510456.2 485717 429675.3 848636.7 540266.8 629949.4 676628.5 687344.1 520723.6 431807.1 561752.4 507190.7 0 614490.2 539123.2 515506.7 429127.3 523038 220029.7 477861.7 485131.4 375303 483038.8 358091.6 344629 244085.9 256197.4 447700.7 158949.5 404850 378464.6 113389.4 284375.1 353501.6 448716.8 380232.4 180621.4 339385 220260.3 610415.5 611189.7 534425.6 601337.3 396455.3 446788.9 313932.7 597203.1 435320.6 582533.3 459239.8 601479.5 613416.7 691094.2 801478 612449.4 590348.1 243537.9 232191.8 372502.3 255823 442065.6 154036.4 452671.7 609011.3 771093.7 402752.9 574687.5 484927.6 400509.3 680504.7 785354.9 381808.7 401617.9 693481.8 444382.4 723675.3 404046.2 197847.9 289767.4 232144.9 518478.1 616522.7 266737.8 269393.8 318828.1 484426.8 242011.1 518293.7 396494.2 232705.2 387926.6 290199.5 309080.1 328545.6 349340.4 300420.5 696367.9 187510.6 288532.5 387465.7 317730.5 305548 284221.9 342841.7 441698.2 518409.8 288531.7 365852.9 227317 349811.8 0 481828.5 0 407113.6 462864.3 470340.1 195724.7 212051.2 267224.2 337784.9 315173.5 341816.9 427214.1 249040.1 331675.1 169907.2 302856.1 256959.5 627595.5 243702.7 346765.3 445808.3 378780.3 353140.9 296739.8 927849.9 481156.3 400479 612300.4 393091.5 744655.4 220618.1 415391.3 603252.5 182207.9 632084.3 579445.6 432916.8 347234.8 682909 277704 362397.5 391419 658044.9 375116.1 495915.3 589857.3 530815.3 499754.3 364107.4 388089.4 465.1237_295.7 C08600 Silandrin M-H Unique InChIKey=CRPGUMMYQABYES-UHFFFAOYNA-N 465.1237 295.7 3 465.1241_41.3 3662610.2 0 0 0 4518897.6 3078601.6 6032518.7 3503027.8 10015452.9 4830690.3 11163064.4 8731227.9 4329945.2 11348896.8 9167689.8 4167576.1 5429019.5 6856846.4 9927587.1 7869075.1 6078609.4 8186300.6 5466855.7 9611039.5 2144565.7 0 0 5978837.4 5728113.8 15436735.2 9495050.3 2536018.7 1838513.9 2674875.8 7853923.5 2648663.4 7758972.2 2203587 13974491.6 6733643.4 5749661.2 12171518.6 6978462.5 5294998.3 8180010.7 6613188.4 6578549.9 11463768.4 0 788868.4 0 0 0 0 6775267.8 2635423.9 4568295.6 7220565.6 7074213 6969121.1 8775682.4 11819732.1 2010378.2 12249036.3 7861769.5 3981508.3 9107555.2 5347709.2 5778759.8 1643490.9 9566031.2 5775328.7 10105333.6 3251449.1 0 0 4222861.5 12269380.1 5211898 5815284.1 10171433.5 6304629.6 2111414.7 3599080.4 6417958.9 11598458.1 7306031.5 4715718.8 9701359 2191348 10451852.8 15965739.9 8135011.9 2863494.3 3092535.8 6285153 4031393.7 0 0 0 0 0 0 7450297 10889335.6 11273961.9 5711686.5 5401538.4 4176515 9820627.8 3761739.5 15249803.1 1627285.7 6420712.8 10180885.5 3685045.8 8463095.9 7012392.9 4632423.9 4432402.6 3943965 7920084 5583542.2 0 3178928.8 2788283.3 4606239.2 6270010.2 12111129.5 8668814.2 7918328.4 10335078.2 9633147.1 14813301.1 10881613.6 11212616.1 5944624.2 1964716.9 4688409.8 5523886.1 8531603.2 4791749.3 5112175.3 8439161.1 10362299.2 3380575.1 0 1880234.5 0 0 0 233000 7578188.9 5306535.6 7148906.9 6474135.8 5304623.4 8477611.4 5958989.6 4834029.1 13437147.1 15924309.8 2444433.9 4442987.3 5155039.8 13101166 5161245.9 8168330.6 5590287.5 5331989.1 5165461.9 7512821.5 8606612.2 0 0 10031274.5 4183725.1 5960782.7 6184522.2 14796497.6 4377223.8 6110917.7 8566156.3 4491623.6 5676338 6226582.6 4963964.9 4878992.9 4945023.8 5162203.3 11832816.8 4544644.8 10288889.5 4070690 3089465.3 8223678.4 0 4115007.1 0 0 0 0 1639614.2 10318119.4 9234435.9 2984805.8 8284903.6 5550103.3 5983237.8 2943961.6 9509691.6 9541004.7 5165194.3 8349747.3 1557745.5 8705625.6 5990765.1 12390941.7 3320240.9 7823260.2 8688713.4 8869587.3 0 0 11219296.4 12114796.6 13054901.7 2264120 2280444.8 7050817.9 11335877.5 8702797.2 4573922.6 3956346.5 881784.1 4539856.7 6475363.5 13791826 6128629.8 5194168.6 5013260.4 8200458.3 7448086.6 0 0 0 1479513.6 465.1241_41.3 C11315 S-(4-Azidophenacyl)glutathione;S-(p-Azidophenacyl)glutathione M-H Unique NA 465.1241 41.3 2 465.1419_45.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225837.1 0 0 419111.6 575821.1 693895.3 0 0 339406.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755647.9 0 0 0 0 0 0 0 147422.4 0 0 0 0 0 648142 0 0 0 0 0 0 0 0 0 0 0 658916.9 0 0 0 549000.2 0 0 0 0 0 0 0 472338.1 0 0 0 168446.4 372372.7 0 0 505418.6 0 1229.1 0 0 0 0 0 99170 0 0 0 0 0 0 481730.8 0 0 0 0 0 0 207073.5 1692380.3 28811.8 1395101.4 0 0 0 0 1144621.3 0 949261.8 1311204.7 0 0 0 0 0 0 0 0 0 246387.4 0 0 0 0 130827.1 0 0 0 606250 0 436821.5 0 0 518716.2 0 0 1228574 0 0 0 0 272360.3 632750.7 0 0 0 0 0 0 0 0 0 0 523941.2 0 67710.4 0 0 1398958.9 0 0 0 0 465.1419_45.3 C09765 Agnuside M-H Unique NA 465.1419 45.3 3 465.1616_47.2 954665.9 0 0 0 1936522.6 675933.7 0 891461.7 1962863.3 2535276.3 252654.5 1484006.1 0 2320381.7 560953.5 2379725.6 2107962.5 2296451.6 5584066 0 2155559.8 728017.7 310627 1461379.5 0 0 0 3644300.7 777951.2 0 3288049.5 1019318.2 0 2327097 0 0 2190833.8 0 3107865.3 876872.1 2142817.5 2029552.8 811280.3 1580935 3581179.6 0 3049810.2 3422865.7 0 0 0 0 0 0 1992886.5 0 1279032 0 1058867.2 0 2016942 0 0 1316006.7 1808594 0 1272874.5 0 823869.5 0 1124985.5 0 851524.5 1061043 0 0 0 890403.7 1654599.5 1054256.9 5024174 614916.5 0 1014709.8 3659315.2 1683505.8 3943050.1 0 0 0 2801673.4 5536726.9 2579142.2 1688132.4 1300329.1 1980501.6 1906308.6 0 0 0 0 0 0 0 3770929.1 3746332.4 1165171.9 0 0 1227082.6 1723340.6 1614280 1722239.1 783471.8 6369034.3 694207.2 978673.1 0 0 2108564.6 1683607.6 0 1702459.6 0 1886283.1 1926665.7 1373173.7 1307523.6 1830599.5 820547.9 4622300.8 1313588.6 873186.9 2644175.9 4513961.2 0 1489089.4 1526275.4 1783283.6 0 2340637.8 871898.8 1470100.4 750959.1 4963090.2 1372557.8 0 225978.1 0 0 0 496276.4 3992262.2 715616 0 939335.3 1863212.2 3516929.8 3091081.5 1085390 3821054 1832035.6 1019327.6 1032366.6 5334898 1330982.2 675615.8 0 2631125.6 1715910.3 846494.8 1626338.3 3319071.7 0 520693.8 875184.5 1128863.2 1645324.6 804461.5 1169893.7 1816520.4 1289998.1 710371.3 636248.5 3559839.3 1637534 1829105.2 3986839.5 3069729.7 1740863.1 1713369.9 1294868.7 7213162.7 2657165.2 3107468.6 1483571 0 0 0 0 0 0 0 2027084.3 3300974.6 0 744454 1801030.7 1638050.4 4173874 0 1529022.8 799069.2 1555757.9 516347.5 923798.8 1582424.7 4959103.9 835930.8 1443371.8 4581305.6 815463.9 0 0 1702507.2 1279110.3 2306647.2 639427.8 151640.8 1935280 5420959.5 2589746.2 1681794.3 206966.9 0 1589879.8 1148219.5 1601311.3 4389571 2211286.2 0 2620818.3 4249948.5 0 0 0 795028.7 465.1616_47.2 - - - - - 465.1616 47.2 4 465.1685_182.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88280.6 133843.9 236262.5 0 0 192697 0 0 0 0 0 0 0 0 0 0 137753.5 98167.5 0 0 176749.6 134144.5 196961.1 232182.6 121699.5 0 192341.2 161382.3 0 113102.8 0 147387.3 190137.8 0 0 80463.2 0 0 85432.8 0 216345.7 132312.3 326942.7 177668.2 231429.9 110218.4 0 99092.1 164627.7 0 0 0 166014.2 0 203024.1 0 0 0 0 0 0 0 0 0 0 99536.1 0 0 0 0 0 131753.4 0 102592.8 0 288392.1 0 0 0 0 0 0 108250.1 0 0 0 0 0 259201.7 124636.3 0 0 0 0 151935.7 149576.9 0 0 155013.9 0 251662.2 210134.4 127799.8 0 0 0 0 146163.9 0 0 0 0 0 0 181695.4 119014 0 173592.6 0 291453.7 0 109859.7 0 0 113756.2 0 0 185251 112206.4 0 0 135900.3 0 0 0 0 0 0 337745 0 0 158926 0 0 0 0 0 0 0 120660.1 149365 0 0 152080.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255431 143602 0 0 0 0 0 248035.1 0 0 0 0 125468.5 0 0 0 0 0 0 0 0 0 188697.1 153382.8 133759.8 0 0 149538.6 0 92469.1 0 141715.2 0 0 0 0 0 0 0 0 0 465.1685_182.2 - - - - - 465.1685 182.2 4 465.1927_47.5 0 0 0 199212.9 0 1140211.4 601318.6 0 3074329.9 383640.1 898392.4 2563357.4 0 2112242.6 1211862.1 784350.2 680855.6 0 0 0 471096 724563.4 636631.9 837116.4 0 0 0 609658.3 0 781557.2 0 555179.2 1563918.1 332114.7 2383598.7 1085542.8 934307.9 0 1846962.6 0 2283252.6 2953253.6 716813 0 865776.1 0 454533.1 1698512.1 0 0 0 0 0 0 958470.8 0 1120389.3 0 0 424638.8 0 1136902.7 0 1059161 939631.2 1888330.8 2034634.4 0 0 101363 1026377.6 2136373 2068183.2 0 0 0 1419784.2 1999171.8 0 0 1722284.6 0 1628985.3 0 718215.5 2069603.7 516104.7 1352124.9 0 0 267714 1144119.9 98364.5 663365.9 118466 0 0 0 0 484670.6 0 0 210233.6 0 652769.7 0 605981 0 2050161.3 1054931.6 229567.6 846262.3 0 737227 1200613.5 308470.2 715520.8 0 0 437215.3 0 0 1582234.2 0 0 0 1071443.9 1081388.6 1371176.1 0 564562.4 2846377.2 2284609.7 928486.4 651351.6 3062430.8 0 0 0 1884360.3 1040832.4 0 0 2739607.9 798566.8 0 0 0 0 0 0 0 327694 1870045.5 0 133527.5 676719.1 647792 88624 465511.4 1643699.9 2109849.9 0 0 2288622.6 0 869865.4 1369724.4 0 577230 0 0 1417673.4 0 0 2002180.9 0 698496.9 651451.5 1154651.3 822674.1 1960269.1 1428121.8 2518236 1949706.8 1050890 1464125.9 0 771699.2 759078 2548549.4 686481.8 1039402 2180954.1 889214.1 1443288.6 0 0 0 0 0 0 886987.2 391430.6 1091981.5 1010613.6 1200474.2 1186614.4 2264875.8 0 893476.4 914629.1 0 565379.6 0 713854.3 1878874.3 924931.9 0 1201916.1 1680042.1 1021822.1 0 0 0 1617175.1 877587.2 0 679421.3 1097754.2 617089.1 931485.9 443628.6 529101 214486.3 750250.1 646541.5 2636364.1 0 1128685.3 989336.6 4092674.3 1255797.5 0 252418.6 0 2855164.9 465.1927_47.5 C02079 Staurosporine;STS M-H Unique NA 465.1927 47.5 3 465.2103_73.3 246989.6 0 0 163088 150498.3 0 111964.8 0 0 0 0 0 194888.3 0 0 0 49352.7 181079.4 314931.2 0 0 0 0 181511 0 213546.5 193881 252699.1 0 320425.2 0 0 1953183.8 0 271373 0 0 0 0 0 0 0 142462.3 0 0 0 0 174268 457822.4 167636.3 0 0 167278 0 199941.3 0 289591.9 0 84616.9 0 0 0 0 0 0 0 0 0 85437.4 0 212510.7 0 116215.8 0 336412.6 0 0 2213402.9 455643.4 218113.2 0 151495.3 0 115548 349188.9 228466.7 0 0 0 0 0 0 0 0 0 209342.2 0 0 114633.8 0 0 494456.2 0 0 0 0 0 0 0 0 227502.6 502072.1 429664.1 91765.3 0 68138.4 0 0 0 0 0 118965.6 0 55430.8 0 0 0 0 0 0 0 0 0 705806.3 940475.3 6141.3 0 0 0 0 0 45009.6 0 0 1080531.4 0 112158.8 0 0 0 111095.6 0 0 0 0 0 0 177581.3 157339.4 87671.2 79071.9 0 70333.6 0 0 1366740.3 0 0 0 0 0 100904.8 91054.2 130287 0 1947737.6 108871.6 459349.6 619849.8 112271.2 0 125384.9 0 0 0 142397.2 0 0 0 0 94272.3 119539.1 0 0 0 0 173135.8 0 0 0 112117.8 0 0 0 194087.5 0 0 0 271460.4 0 187334.1 799178.4 0 0 0 132732.3 128694.9 0 0 956175.7 0 0 128037.4 201113.9 0 263893.1 0 0 90634.5 0 0 131413.9 0 85449.6 0 0 1027342.2 271480.4 0 0 0 0 0 86945.9 0 0 320682.8 465.2103_73.3 C09738 T-2 Toxin M-H Unique InChIKey=BXFOFFBJRFZBQZ-UHFFFAOYNA-N 465.2103 73.3 3 465.2481_41.8 4935680.4 6201748.3 5386608.6 5108311.5 5545825.8 9080707.1 8354214.1 6894316.7 27076299.5 10338936.1 11244629.8 18320994.6 8895224.5 8765675.6 5374436.4 8271958.9 7758682.4 7535142.4 6286939.3 10073076 7600932.5 8458848.7 7248061.4 11750153.8 3771678.8 5038547.4 5675714.3 5235585.8 8404656 11903532.5 9525525.6 5958168.4 8552816.6 6605239.4 12933839.8 7889011.3 10472271.7 4225211.5 11979527.9 12916741.4 20250274.7 20849431 5179731.1 10392756.6 11421226.1 9427982.9 9464553 8789836.6 5282552.8 4901850.1 7151149.7 6898274 5874581.3 5730783.8 10906875.5 4891550.9 11047749.6 10826976 8609471.5 7492459.9 9275208.2 8441029.9 4180347.2 12108590.2 10397263.8 6306609.1 14899751.3 5634646.2 8714316 5664975.6 7294033.5 8025754.2 8436353.9 21200167.5 6031859.6 5672507.1 8927995.8 8732140.5 7544419 5665993.4 9608071.9 6319924 9557071.1 2473590.9 8725880 14972539.1 7676573.9 8842204.9 7377168.9 5264905.5 23829976.2 10309437 18946236.7 20892545.3 2701530.8 8373086.7 6538466.7 6092837 5582219 7708455.4 5742018.1 4169929.2 4707832.9 11096543 11965772.4 13025468.5 4776672.3 6508188.5 5519681.8 10922276.9 7119168.7 7650034.1 7164114.5 7515602.4 11083296.7 9722650.6 14395325.5 8448951.6 8285363.2 5551641.2 8795942.2 7520782.2 9684296.1 4189558.4 9784454.3 3577877.2 10439916.9 7515735.1 10363793.7 10712670.1 26025943.2 11800927.1 11902765.8 9300325.4 26058783.3 11460405.2 4748189 7970816.1 6257766.5 6078810.8 12674610.5 10706047.9 7066585.6 8564150.2 14072791.7 4252011.7 6189248.8 6024875.2 7243192.9 6431693.6 5610359.6 3523602.8 8271132.4 8136304.6 10416865.7 6586990.8 8980524.1 9505416.4 8365479.2 6963828.1 12174564.8 12777555.4 21441331.8 1782652.2 12282773.1 13063026.3 3771925.5 18611293.7 6388257.3 9234463.2 1349640.8 9912522.8 12306622.7 4777592.2 3943106.9 7396988.2 23791114 8659685.7 10574218.2 9840006.9 5769054 7692859.3 18736069.9 8317086 9161410.7 6977851.6 8350102.6 11780567.6 10753988.7 7489064.1 10940425.1 5821356.2 11039311.3 8368114.8 6426876.1 8798299.9 7019764.1 7174246.8 4106855.8 6294525.2 4348734.1 4060049.4 6880980.3 8353628.1 10358033.2 7926543.3 12743344.5 5677197.2 6350759.5 15646255.5 22993099.8 21055910.5 11082624.9 5798665.4 3515705.4 7465601.8 6836779.3 8103396.6 7926674.1 10152875.6 9490000.3 9938836.2 3870476.6 3374139.1 7407170.5 11221839.8 11617906.2 3538087.6 10105074 13702624.1 11015510.4 13780758.5 10119815.3 8545811.4 0 6548686.2 12157818.2 12944748.9 19581134.2 5531877.7 7948977.1 7225728 9478733.8 4647567.7 4212210.3 7544284.8 5155245.8 465.2481_41.8 C11135;C11136 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide M-H;M-H Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N 465.2481 41.8 2;2 465.2706_221.2 0 0 0 1201697.4 0 0 1058019.1 0 0 0 0 0 0 0 0 0 0 0 0 0 446188.3 0 1117799.4 0 0 0 0 1291568.4 0 0 0 0 0 0 1091222.6 0 0 0 0 0 0 1013528.3 0 0 0 0 0 1137045.4 0 0 0 0 0 0 0 780864.3 0 0 1037287.3 1042583.3 0 0 0 707643.8 0 0 0 1118094.8 0 0 0 0 1507756.1 881433.2 0 0 956543 0 0 0 0 0 1145279.2 0 0 1089330.6 0 0 0 1167353.1 0 0 0 0 0 0 0 0 1965749.1 0 0 0 0 0 0 0 0 879100.4 0 0 0 0 0 0 0 930446.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719215.5 0 2046689.4 0 0 1587236.6 0 0 0 0 1272965.8 0 0 0 1355050.9 0 0 0 1219375.1 0 0 0 0 0 0 0 0 0 0 0 0 385603.6 0 986650.8 0 0 0 1819987.4 966410.1 0 0 0 0 0 0 0 0 0 0 0 835006.4 0 0 0 0 1681545.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371042.5 1308478.7 1875744.7 0 0 0 0 0 1256436.5 0 0 0 0 0 0 282027.9 0 0 0 0 0 0 1193352.1 851506.3 0 0 0 0 0 0 0 1310220.3 0 0 0 1817926.1 0 0 963513.3 0 0 0 465.2706_221.2 - - - - - 465.2706 221.2 4 465.2846_173.7 1859787.8 2017155.9 1800670.8 2150114.6 0 5471026.2 3610453.4 0 278108.3 672953 1546299.9 0 1832076.5 0 740621.8 139015.1 0 0 3123531.8 0 0 2886096 3271193 0 539782.4 1804556 2045131.4 2570751.1 4509894.5 1474313.9 0 1431177.8 2656584.8 0 1142583 2440149.6 583183.5 440661.4 0 2970846.8 0 0 543383.8 436284.6 324302.1 5187838.7 0 0 0 1705447.9 2350457.5 2194935.6 1879199.4 1846843 1973909.8 7753492.8 1284809.3 1150128.7 1025027.7 1600446.6 0 1492132.2 7515333.4 1891680.1 0 0 2489030.5 856140.6 1051615.2 0 1592001.4 0 1175487.8 1834721.7 2343266.3 1773769.1 0 1099610.1 1118059.2 1372826.5 0 0 1171273.9 1319633.2 1065758.9 2378610.3 1033903.6 0 1585377.5 648520.9 3045885.3 879850.6 2808096.7 1993396.3 1366950.4 0 1071729.9 1795609 1919514.6 2195096.9 2745129.1 2823672.8 2667770.2 0 618631.1 0 935584.6 272711 512473.2 0 0 3083657.2 1071199.9 2025490.4 0 794415.9 0 1141191.2 0 0 800086.7 1311621.5 684695.9 2673681.3 425089.2 1433911.4 3080775 901058.5 0 0 0 4654744.1 1192558.8 4015028.7 0 4679839.8 0 0 526349.8 505852.7 1275293.3 1090107.1 0 723185 1858440.7 1463963.1 3044204.5 3591308.9 3674195.5 3305193.3 2883067.3 2599224.6 0 0 0 0 858208.2 1530043.2 1207359 1060616.3 1557258.2 2090278.6 0 0 0 5975572.8 355352.8 2823260.9 0 0 0 1132618.8 1684702 3191659.6 2670272.8 0 0 736984.7 745666.6 627896.1 687067 3072588.7 2300290.7 930445.8 290756.7 2358051.8 0 1582876.7 0 848361 1914395.5 1678942.8 1484111.2 0 0 0 3841006.4 3586429.9 3451871.8 2515308.6 2423371.7 2205752.3 0 0 3958998.8 17975.2 0 327142.3 0 0 0 1087808.9 3619681.5 0 402922.7 527160.3 784282 0 0 3872146.2 418269.8 0 0 2383911.4 0 3890085.2 0 844579.8 667116.7 0 0 0 0 822308.7 0 723187.6 2207525.8 3792434.6 0 0 559118.4 0 0 2809441.3 2393493.4 2615410.1 2331264 465.2846_173.7 C17233 Hexahomomethionine 2M-H Unique NA 465.2846 173.7 4 465.3051_43.9 3908905.7 16658569.5 7436855 6791912.5 3446494 0 18981819.9 1708772.6 3977542.3 0 10012255.2 4182679.4 1605351.1 0 0 2598429.4 3672674.2 5789119.4 8494873.2 0 2244381.5 18199262.4 15636970.7 2061946.1 0 7170912 7518352.7 6516847.1 435094.2 2610664.6 3303360.1 2282701.7 1307515.9 9601325.7 0 0 0 4900014 58798604.3 4535046.7 4565947.1 0 0 61670.2 0 7582401.4 513059.7 446035.6 7636956.5 7939547.4 17062251.2 15348325 5147087 5337797.2 862635.7 0 1295447 3993785.8 2408287.6 0 6544537.1 21687250.7 5745239.8 6253716.3 8667883.5 7215595.7 0 6895483.6 527196.8 7261012.3 8922929.7 1875275.7 12710870.4 349438 5014052.2 6356973.3 24542346.3 17503226.1 0 0 543766.2 18953736 0 5684489 3314767.6 0 0 8354513.6 2757797.9 4031608.8 28915234.4 0 5098581.1 1717622 0 5133691.4 0 5743042.1 4198600.1 7108747.1 15374951.2 5777665 6312453.2 3898937.5 11791314.7 18601933.9 0 0 2440235 0 0 15935787.7 0 1225802.8 0 3565081.3 0 17760228.4 12005043.1 0 14672732.9 1993899 0 2595218.8 0 0 1558643.3 10199439.9 9770459.4 515386.8 9840127.6 10389701.2 0 15542885.2 0 10111531.3 10962557.4 0 15775347 22083108.6 3451454.8 0 6929000.8 0 2181768.7 0 9756327.8 12070415.1 20239024.8 1882691.1 1024828 59143.5 152393809.8 0 4021205.9 519341.9 0 1393326.7 719954.3 0 0 0 0 0 0 0 0 0 1069328.3 3166027.9 1066023.5 5142217.7 0 846092.5 140016.1 0 0 0 0 0 0 0 0 0 3309315.6 113562.7 0 896483.4 0 317493.7 2271921.4 417028.3 125514686.9 194319.3 0 408266 1355369.8 512826.8 1838728 20048043.1 9302122.3 9739844.3 7124101.5 6504669.1 743231 13905081 15960078.4 0 8920101.5 7623906.1 2364706.2 2904883.5 13129243.2 54063.8 928596.9 6226028.4 250628.2 4325840.5 1237676.6 0 0 3659288.5 8748142.5 7971005 1959355.4 3046258.4 17588638.3 1457855.3 2018830.4 0 0 0 8494463.4 1070412.8 2187101.5 5184006.4 9424567.7 3333566.6 4609079 0 8573904.3 0 7983857.2 6494559.1 7162479.3 17494626.6 5792193.9 465.3051_43.9 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M_[-0] Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 465.3051 43.9 2 465.3072_294.2 727165820 499663809.4 475808304.8 439759072.3 473779130.7 498767274.3 523693962.4 511169018.3 480869027.4 443968007.2 263570700.2 499367168.3 338821065.2 509091574 287248682.5 285287913.6 282626604.6 437102032.9 445400798.1 382164661.8 293697722.7 434607665.3 457894018 294520092 482838887.9 268418812.2 377048307.6 423383769.3 334279213.7 431586978.1 445040827.5 445879995 234517042.1 468243918 485866664.8 297777816.8 318650546.9 332891385.9 534676462.6 410409985.7 459453516.8 311160998.3 225947010.7 292474473 263614774.8 524779695.2 313673108.7 510247056.9 458894306.4 471533379.4 466674283.1 456613556.4 303491578.3 420124589.7 327934754.8 314660573.1 434336351.2 469150270.5 583660539.2 314300215.1 368528407.5 442397495.3 496424065.2 458236279.3 477215501.5 446706992.8 461472640.3 477292366.2 314617331.4 468467385.2 455503627.5 457012304.7 458231451 512463973 440890384 121308760.9 486539775.7 507990263.7 208850160.3 499451883 317581436.5 487506728.8 343186700 458972353.1 522263731.3 511327135.6 305071374.2 340134676.4 321725364 431659209.2 531820908 334158680.5 343066364.8 553945917.9 169630595.4 450738472.4 140071032.5 428909322.4 435992079.6 428160916.9 453190666 360307012.1 436473271.6 479648370.9 340468800.8 353887574.5 304252817.8 254636902.1 282103095.8 321841568.4 399924305.9 282091322.7 280690290.5 272546350.1 161174178.7 262146124.9 335881962.8 324141423.5 169384958.2 202453399 398151520.9 353582453 441711410.7 299974179.5 496265426.6 377249261.2 581041977.7 413976916.9 456905002.1 390029835.9 333133961.2 420126437.6 524947452.5 421587912.4 524359424.6 529260778.6 552981173.1 500811437.8 429618541.6 583041352.4 420782754.4 388941613.5 574413876.4 573627601.1 514129444.5 469195344.5 433018396.4 433903526.5 448596835 398538189.7 433851913.3 297372600.6 275733013.1 557953274.4 527322797.3 582306908.8 434605306.4 429677849.8 508962284.7 383501752.7 395913576.5 393032202.3 359050132.3 288890140.4 211773113.8 260965090.8 90935480.2 285404818.7 337952165.3 445764872.2 453327164.8 466500996.9 423518816.1 474958573.8 315356766.8 451810960.3 474630739.2 561830353.2 197417403.2 454185345.1 464910380.5 512633091.7 528006265 376850402.3 305321661.1 278966982.4 497907521.1 504903704.7 480141826.6 513681510.9 548118240.9 529464114 239181096.5 473897941.3 454289946.2 499271995.7 412421749.5 429330914.7 394650732 445833469.8 436094085.4 454488661.9 452049784.8 471474457.6 490100366 491959975.4 468500640.8 342084245.3 503763637.6 547465461.9 498341844.2 500640787.6 492685512.8 512045482.5 488604500.1 488450113.9 446179071.5 479080033.1 548483959.6 488843580.8 371624046.3 477930761 352503311.4 374232392.7 390289366.5 474923605.3 380364783.4 319635096.9 273171874.2 235856762.2 292859163.8 498123090.8 271898983.6 431597482.4 556446681.9 492767365.3 591895816.9 205977877.9 367666428.9 165248648.8 529543708.8 377625241.6 315548726.1 211426286.1 379559264.7 232137380.3 188250660.6 465.3072_294.2 C18043 Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M-H Unique InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 465.3072 294.2 3 465.3173_241.2 3640492.4 0 6482483.2 6381543.6 0 1197823.8 997473.5 0 0 1877411.4 4133549.3 0 0 0 0 1664958.1 0 0 5168265.9 1985506.6 936995.7 0 0 0 0 8219159.4 6576605.9 3075718.8 1970624.3 6482686.1 0 1691336.6 5510086 0 3874421 5487948.6 2829220.8 1222346.4 0 0 1865414.1 1629283.4 0 0 3142965.3 0 0 1950368 7798336.2 7737073.1 9984282.2 7917114.6 8132186.2 8429112.5 0 0 0 0 2067937.4 2899879.6 0 3710369.7 0 0 2050335.7 0 1396797.9 1810922.7 0 0 3036956.6 1842958.3 2100869.6 1858377.5 8863972.8 8939869.6 1770651.2 0 2682458.4 3075699.1 0 0 3855183.3 0 0 1550650.8 2431850.3 1932011.7 3865479.8 1658436 2449013.7 4490923.5 2162690 0 3697533.6 0 3188238.8 7009471.3 7460656.8 9459452.3 7325726.6 7654173.7 6693895 0 2462285.1 0 2159548.3 1655743.4 0 4632617.6 0 1524661.5 0 0 4707698.2 813404.3 5251950.2 4879300.4 0 0 0 3947553.9 0 7829006.6 1540755.9 4479898.7 3321706.4 0 0 0 0 3249474.3 1653227.5 1945723.3 0 0 0 0 0 4493396.4 1422526.3 1591946.3 0 0 1523887.3 2648022.3 9492458 9807942.9 6681735 4703657.5 6895458.3 5379822.1 0 2839198.9 0 0 0 0 0 0 0 0 1529626.3 0 3528630 2779984.4 1409408 0 4201622.4 0 0 0 1465042.7 7212847.5 5783159.8 4405222.9 2663508.4 0 0 0 976779.5 0 0 1248020.4 1154503.7 0 0 0 0 0 0 0 0 0 0 0 9163736.7 9680543.6 4977840.1 7301447.8 6732092.7 5728218.7 0 0 291784.9 2130357.3 0 1969993.5 0 2723047.7 0 0 0 0 0 0 1302397.4 0 0 0 1829550.8 0 6361013.6 6305504 0 0 4446058.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6210403 5813207.2 5536611.4 0 465.3173_241.2 C04746;C14157;C14159;C14160;C16253 3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate;Stylisterol A;Stylisterol C;Hatomasterol;(22R23R)-2223-Dihydroxy-campest-4-en-3-one M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA 465.3173 241.2 4;4;4;4;4 465.3579_232 0 0 0 0 1428340.2 4558672.1 2079962.6 0 0 2372150.2 1366416 0 0 0 0 0 0 0 5157869.5 0 1458718.6 0 1927122.2 0 0 0 0 1767467.5 4092308.1 0 0 1790402.2 0 0 1321700.4 0 0 1576380.1 2055259.1 0 1403495.6 2125123.2 0 0 1146021.1 6342545 0 1875938.7 0 0 0 0 0 0 0 0 0 0 2027574.7 1283320.5 0 2156847.3 0 0 0 0 4636836 646113.8 0 0 2065241.3 0 1303716.4 0 0 0 0 0 4122510.7 3022669.6 0 0 368902.9 0 0 4197451.4 3370549 0 0 0 0 0 0 0 0 1336411 4707477.1 0 0 0 0 0 0 0 0 0 0 937921.1 0 4881634.2 0 0 0 0 0 993168.6 1886022.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2233465.2 0 0 0 0 0 0 2064623.2 0 2056332.4 0 0 0 4380346.3 952222.2 1201398.9 0 0 0 0 0 2728758.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1479519.4 0 3829241.5 0 0 0 0 598593.5 0 0 0 0 0 0 2373627.1 0 0 0 0 0 0 0 0 0 0 0 5075770.5 0 0 0 0 0 0 0 0 0 0 4084678.9 3015343.4 1836264 0 0 0 0 0 0 0 0 0 0 3771696.7 0 0 0 1154076.8 0 0 0 0 0 0 1386628.7 0 0 0 0 0 0 0 0 1419461 0 0 0 0 0 0 0 0 0 0 465.3579_232 C15803 6alpha-Hydroxy-castasterone M-H Unique NA 465.3579 232 3 465.4663_19.6 1947547.5 457339.2 463921.3 509359.6 469541.8 605410.5 505206.8 519001.6 580153.9 1578256.7 540095.1 643838.2 2059359.2 509891.6 2006953.7 435194.3 573267.8 566961.9 548546.6 606297.3 751330.5 545209.5 3694985.6 440673.8 583399.6 526318.4 502065.6 1566510 608856 543295 431744.6 596069.1 646228.3 542256.9 688597.5 533947.3 553535 576555.9 548601.8 592423.9 1989274.6 499961.8 514497.1 463691.5 503208.1 527920.2 548140 353477.9 541854.1 548070.1 388108.9 0 0 0 593113.6 4217262.4 758288.2 787214.1 648612.4 647717.6 784765.4 675219 421440.2 592676.5 604432.5 616491.4 695739.8 808509.2 781333.2 665490.7 704420.8 705599.3 729654.8 620462.6 0 0 648741.2 899460.2 726733.7 620289.2 473436.1 750006.6 668660.8 698840.7 606877.3 697707.8 801820.2 591647.9 678020.5 570833.1 501402.1 615667.1 711347 607644.7 1255266.8 564268.1 575137.1 229480.2 185166.1 0 0 150229.6 104114.2 536708.9 613866.9 577755 633775.7 533887.2 561981.5 557377.6 548506.9 522467.5 538875.1 516163.7 533926.5 574371.6 774482.2 2254273.4 603312 3205718 536159.8 697366.5 1852710.8 355896.6 594246.1 636161.9 2563322.6 506617 633630.4 491773.1 553225.2 583976.4 635160.6 619887 565268.7 542858.6 557988.1 0 567555 471539.5 616354.2 549517.3 479587.3 1182839 647826.8 692489.6 0 0 0 307464.3 225706.9 1064511.6 372337.4 333510.1 326334.8 2552292.1 1419090.9 1155739.7 2164416.9 400164.4 1532685.2 415862.1 1754660.1 1070898.9 423104.1 380927.3 1740618.1 1380408.3 407081.9 1352671.1 1114611.8 382805.8 711670.8 366474.6 1307429.9 719137.3 892911 362923.2 352815.8 325793.8 277392.5 1734374.6 342269.8 924295 311658.7 369632.1 212447.4 1266800.4 222705.3 481119.9 354469.4 396970.5 314713.8 372017.1 363558.9 2215161.5 272766.3 0 87173.6 0 0 0 921258.3 745987.6 584945.5 631443.8 1049562.7 778612.6 648349.2 1028862 765128.9 688098.6 929088.4 642397.6 1105821.9 868840.7 643857.3 469204.7 893509.8 1040686.6 701665.8 1051968.7 0 0 676369.6 794976.4 811155 1050660 710476.4 1087389.3 741117.2 652460.6 697375.3 837297.9 0 1060188.4 679322.2 627869 827994 1043514.5 776709.9 850706.1 343015.5 764338.7 703094.3 812867.4 901080.1 465.4663_19.6 - - - - - 465.4663 19.6 4 465.4904_295.3 446368.3 616552.4 575830.3 523118.1 658743.6 609489.3 178458.3 762876.1 484322.7 435837.6 685788.2 592324.5 719221.7 561996.5 546780 353686.7 593127.3 445190.7 342414.8 617621.7 167470.4 509716 533556.1 441379.1 198627.8 496828.3 437478 387264 461345.2 318989.2 250939.5 385452.7 221913.3 451455.6 172549.4 276257.5 619830.5 505375.9 476012.1 631426.3 169880.5 380428.3 346492.9 442554.1 275271.4 527132.5 340599.6 558722.6 529522.2 418984.4 477134.7 530581 273498 340036.7 278411.8 939726 300247.8 304172.4 479916.2 426463.1 489816.9 266862.1 489674.7 362400.5 247294.3 186277 397265.3 481473.1 249050.9 437712.5 452100.5 446751.4 488249.2 613861.3 628967.5 412627.6 647852.7 601837.4 372494 384856.8 474099.7 449267.5 401481 316902.7 252558.7 568405.4 288878.8 441037.7 430627.7 579130.3 413939.2 624004 560634.2 678521.3 492414.3 412407.6 337387.3 396818.4 565701.4 514316.5 425779.6 384809.9 406392.6 449894 258691.8 276116.7 337839.1 465648.9 495227 518106.9 419632.8 446582.5 346718.4 361722.6 252503.2 462810.6 494643.1 507695.6 424567.3 349599.3 646985.8 428228.9 442614.5 551565.7 354139.6 350494.1 433992.8 633388 547137.9 497208.3 398886.8 350973.7 455052.4 307132.6 433395.2 426847.2 546105 917615.5 647078.9 874566.1 812162.7 387505.3 137693.5 285635 608515.3 356151.8 368280.4 348926.8 301387.8 384755.5 587973 586222.4 414232.1 553824.3 858524.7 862759.1 680676.2 748629 567823.6 576116.1 622993.1 418778.7 609027.9 427298.7 284189.9 511539.6 322569.1 537072.2 270832.9 413383.5 345088.1 467177.6 394838.2 387550.9 417742.2 235406.5 394439.1 461799.9 441543.9 400960.1 395894.3 445152.9 536974 249256.7 280568.4 534303.9 422434.5 512515.3 418881.5 330545.2 337688.7 389027 278509.2 238090.3 302181.7 305912.2 0 0 279366.3 502215.2 501525.9 520451.1 402647.3 407214.5 575128.7 564809.4 582899.6 420574.9 384979.1 233308.8 552759.6 378954 616335 440251.4 469170.7 496309.1 233711.1 447532.8 589441.3 193862.1 462062 707458.6 364226.7 597530.7 567222.6 395449.3 382620.2 362349.6 562247.7 350908.2 135442.6 792779 721884 454353 343959.9 469334 339832.9 432944.1 377643.6 442853.6 61182.3 416302.6 356828.1 414827.3 467466.4 552786.3 344661.2 465.4904_295.3 - - - - - 465.4904 295.3 4 465.8587_140.8 0 0 0 0 128030.6 127626.8 66266.3 111751.2 0 64237.6 89765.9 230458.7 274621.6 203482 0 309003.7 174773.8 0 19324.6 150010.6 147390.4 0 264974.3 42322.2 0 0 0 109385.7 138078.1 0 232838.6 0 183564.4 202775.4 221137 217148.3 80184.4 83457 245977.3 157354.7 0 26879 0 145093.1 53624.2 75319.6 223496.2 176786.9 0 0 0 0 0 0 110963.2 94707.6 83263.7 82520.3 96645.2 0 157065.1 0 150905.3 150560.8 0 0 99347.8 123876.2 89459.8 215314.6 0 60697.9 0 78926.4 0 0 98730.4 92841.6 92956.7 162417 0 243560 132514.6 363242.8 0 68843.3 268885.7 0 97740.6 0 289056.3 111853.1 69004.6 223385.1 296935.1 124245.2 167779.4 0 0 0 0 0 0 122783.7 84738.3 86658.7 71891.3 98755.6 69326.9 116029.3 92435.8 109365.6 86029.8 218428.2 89708.8 169027.3 287745 103015.8 173558.7 135202.1 0 93238.6 187250.7 0 61087.6 81910.2 0 180598.3 161551.5 148853.1 184955.7 94418.8 0 114505 137502.9 0 181795 196890.1 195433.4 125573.2 362208.2 222366.2 106491.1 0 0 0 0 0 0 0 0 49308.2 0 207620.7 324053.8 0 154178.2 169097.2 221385.8 172209.1 181016.7 101115.4 61058.5 197983.5 202614 126628.9 139411 153409.6 0 0 283433.2 1402.2 98681.4 0 0 0 0 0 143155.8 188001.5 61416.2 237763.9 133295.2 46953.9 76641.2 240909.9 122121.8 0 208140.6 149876.3 44722.1 95696.6 0 0 0 0 0 0 0 0 0 0 369652.8 198607.9 170481.3 177919.8 0 0 0 154260.2 69537.4 0 111888.2 0 0 0 201444.9 0 0 94377.4 74482.3 0 0 0 0 72468.7 0 310429.7 173694.5 92915.1 198262.4 107745.9 162332.4 121382.6 134125.6 111829.2 159275.3 122851 93367.4 0 150022.7 0 115081.6 49315.2 0 0 0 465.8587_140.8 - - - - - 465.8587 140.8 4 465.9426_22.1 234219.8 0 230060.1 223564.2 302146.4 0 0 0 0 0 0 0 0 0 410269.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531637 782121.6 612771 0 0 0 0 0 0 2493848.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2483551.3 1085397.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259853.7 33487.9 2460446.5 0 0 0 0 0 0 0 0 0 77406.5 0 0 0 0 0 0 0 0 0 0 0 0 8823.5 0 0 0 0 0 0 0 0 41617 0 0 0 0 0 0 65822.6 0 0 0 85615.6 0 0 0 0 0 479737.9 543486.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293847 228457 0 0 0 214474.4 0 0 0 0 550228.1 0 0 0 0 228080.2 0 0 407969.5 0 0 280577.5 260218.4 821964.4 0 0 0 0 0 0 29781.3 26395.4 0 0 0 0 19375.5 0 2578080.6 0 0 0 0 0 0 0 0 0 217339.3 0 94536.6 132782.1 230783.3 0 0 0 0 0 0 0 0 24512.7 0 0 0 0 0 54268.1 0 77408.8 0 465.9426_22.1 - - - - - 465.9426 22.1 4 465.9475_29 5128124.3 1380292.4 3662694.4 1299825.9 4881191.1 2300557.2 6097613.4 5466518.1 4921884.5 7235350.3 5023231.6 3904149.3 4928200 6295875.5 7829099.4 6780061 3881948.5 7319176.8 7724710.7 5801486.2 6568108.2 5708036.4 7512331.6 5839182.7 6047556.5 1348011.5 2070664.2 5762697.2 2748913.4 5798046.5 7520629 7603055.4 5826838.2 5864198.3 3952693.6 5374058.5 5981323.9 4512097.6 6443202.8 7087126.5 6632046.4 6723788.1 6345930.1 5679906.8 5840148 4870003.2 3408490.2 4376953.7 4496193.8 4611437.3 1097081.9 0 0 0 5968649.7 6596967.1 6707016.6 4684548.7 4006099.7 6384947.6 2255267.6 6086634 5698000.9 5857561.1 4447188.8 5932001.5 4690061.5 4250339.4 3358930.6 6840686.8 6335034.6 6528337.4 7033634.3 5647633.6 355380.1 2952957.2 4262932.8 3624631.3 6325956.4 5392122.7 5239546.9 5219266.7 4322116.1 7335271 4935239.6 6074757.4 7015349 7635213.9 5967093.7 7012002.6 5908214.2 7106086 4497548.8 5642063.5 5838429.2 6530738.7 5343897.9 317598.8 454050.7 3997342.7 1819275.5 966340.3 1128854.6 5432807.7 2247945.9 3750980.5 4532488.9 5726944.5 2811669.7 6105335.1 6387552.3 6713154.5 4753036 5653444.6 3099863.8 4625283 5161213.1 5989317.3 6071723.3 7906569.5 6514345.7 4404230.5 6033549.8 1057931.7 5517448.9 6124934.7 4102543.3 5429210.5 6439633.9 5522513.3 5945952.4 6530519.9 6367316.3 5509685 6765716 7082372 6227386 0 5781132.4 6107801.5 6615397.4 6055663.1 6832889.1 7259260.4 7305441.9 4740991.6 3231144.3 5098240.4 1546213.3 460413.1 405306 6622466.8 6902672 5100538 6656398.2 7562996 6266419.1 5623426.5 6074178.9 2505609 6314742.2 5918464.4 7137760.7 5373400.2 4450773.4 3782940 5018269.4 4350380.1 4817444.3 6514659.5 5680515.5 5739567.2 5630045.2 2776489.8 4319172.5 6444621.4 7338424.9 4907918.4 5029834 5856438 5591930.5 6679759.6 6107652.3 6055902.4 5719469.8 5344910.3 4365791.5 6693963.8 5317836.9 5298514.1 7363221.2 4575461.3 6656185.1 4772420.9 5894084.8 6995919.6 3033248.4 4630545 0 3964203.9 1234082 1240858.5 5485059 6826673.2 4641884.3 7951437.1 6900336.2 5703202.8 4625954.1 6203704.1 4554578.8 6066324.9 5308317.9 7041248 5055347.8 6781224.9 5722969.9 7036879.6 4267965.2 5048006.4 4981760.5 7215337.1 1504440.1 1759646.7 5966260.6 6960507.8 5940393.6 5065765.7 7041975.1 5417475.4 5588678.1 5120832.5 5390707.4 5631021.2 0 5418312.6 6141479.2 2766961.9 7658101.2 4089717.4 5169366.7 4954991.9 8305511.4 2951634.1 3167791.3 1454476.3 6894072.2 465.9475_29 - - - - - 465.9475 29 4 465.9846_19.1 156122.5 133613 0 174714.8 0 238628.2 0 207753.2 0 0 0 289212 308375.2 193800.5 0 397422.5 1370943.5 263519.8 479974.3 186572.2 270485.5 286252.8 158356.1 0 0 141841.7 132209.7 143745.4 665454.8 240089 0 0 325084.1 224828.8 245022 232096.9 242589.1 610702.7 273014.6 258353 234834.1 261479.8 177424.6 781908 1115568.4 1025184.4 315802.8 176748.2 715422.2 283736.8 0 0 0 0 614973.4 1590260.2 296799.7 272135.7 264192.6 0 281679.3 177571.8 226562.9 589819.2 276042.8 0 213497.8 316012.3 359778.8 243583.8 0 207041.8 0 249097.6 0 0 282388.9 289064.7 222349.9 220806.5 209232.6 234557 263020.6 271056.2 971364 238637.6 634344.5 0 123425.1 0 274841.5 0 189658.3 214561.1 263295.2 0 1072065.5 87658.2 0 0 0 0 0 253220.3 260033.8 281100.8 310620.2 230766.6 293652.6 273290.6 0 980812.8 225839.8 0 268156.4 278874.6 280691.9 255130.5 253555.4 0 429369.6 338266.4 441590.4 0 259450.8 275162 795303.2 214737.3 283517.8 209702.5 245832.3 229981.8 0 218829.7 515350.9 213725.9 252779.7 0 256979.5 0 270617.6 194618.2 1846490.6 0 0 306324.6 0 0 0 0 230773 0 0 232385.1 0 0 0 1474426.7 1529597.7 306768 266652 271525.2 338716 515085.3 291341.2 312365.3 0 251490.4 0 259153.9 248345.4 325984.3 289262.6 244209.8 199909.1 250151.7 0 0 273783.3 283159.8 252161.4 0 247715.1 0 0 0 259637.5 0 283776.6 346357.8 0 272449.3 0 258933 306140.3 263587.7 209470.6 0 0 0 0 0 380613.3 1317161.9 280299.9 0 124078.3 334691 442323.6 427155.1 397978.2 349231.1 353709.2 306213.8 377345.1 430007.8 206091.2 159576.6 527113.7 354749.7 871309.4 345048.5 0 0 0 0 0 474012.5 0 615197.5 0 179758.3 145894.1 202657 0 337568.2 237939.3 225532.5 274439.8 292126.4 268753.1 230941.2 0 0 76182.6 0 211875.8 465.9846_19.1 C00458 dCTP;Deoxycytidine 5-triphosphate;Deoxycytidine triphosphate;2-Deoxycytidine 5-triphosphate M-H Unique InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N 465.9846 19.1 3 466.1282_40.8 204558.4 0 0 0 1260383.6 470184.6 760507.2 542912.2 1823108.4 1109192 1871107 1435627.5 694752.6 1614502.1 1439506.7 1210286.8 1141236.8 1390839.7 1648225.8 1150230.5 1125996 1355817.6 786715.1 1566788.1 425436.5 0 0 1191825.2 1722371.7 2243749.5 1607579.2 764679 4274141.4 851071.6 1498572.4 3386803.6 1162363 0 1803169.3 1066784.4 1020029.9 1665270.2 1034841.8 1138007 1158901.3 952908.5 1564042 2160184.9 0 0 0 0 0 0 2015924.2 346775.7 1258747.1 1399833.6 1383838.4 1287211.9 1867773.6 1842014.6 538475.5 2052391 2025385.4 975763.4 1775440.6 964940.8 1437483.8 434349.1 1720338.6 1463592.9 2019824 578422.1 0 0 1024576 1894337 792331.5 1062888.1 3600100.7 1011195 580257.9 598762.9 1406324.9 2182572.6 1568051.4 795882 1550020.9 241336.2 1990326.3 2943363.5 1413674.9 731692.9 486489.3 1128791.2 710409.8 0 0 0 0 0 0 1071000.8 2258210.3 2274686.1 907770.8 802177.5 632846.2 1745022 564127.9 2622243.5 684343.7 996175.6 3040689.4 578591.6 1529176.1 1134317.8 695223.6 895765.1 711691.5 1220718.1 1332624.3 0 776991.9 763341.5 839737.8 984829.9 2438526.5 1611540.3 1907749.8 2201517.2 1699197.2 3161518 2135782.3 1777989.8 998772.5 0 850139.3 786813.7 1950829.6 671716.6 919143.5 1531604.9 2204484.8 571797.2 0 0 0 0 0 0 0 499175 718595.8 781663.6 590464.6 457037.8 595938 584873.9 2062573.5 2721242.1 126976.3 603543.3 1482167.3 2426220.2 492646.5 1687713.6 1317883.3 1075668.1 599333 997514.4 1402604.6 0 0 1487172.7 436892.9 1255870.7 876650.3 2298152.3 1672019 1642423.9 2239244.2 1660788.6 1417312.3 1827810.3 1898452.3 2187310.6 1037349.8 1671735.4 2185964.8 1350531.7 0 1942138.3 1531780.5 2158126.4 0 0 0 0 0 0 368320.1 2169948 1938728 411518.2 1510820.5 988531.7 1112313.4 934590.5 1839535.3 1830822.6 1240192 1464872.2 294001 1846665.8 1512032.4 1354667.1 702692.1 2056856.2 2864580.8 1538233.9 0 0 2221810.6 2384173.8 2752048.2 318603 934189.4 1588263.3 172995.9 1686680 870647 816336.4 0 1257387.1 1032165.9 2876526.7 973633.9 1034239.7 762786.7 1612944.6 1675767.8 0 0 0 276757 466.1282_40.8 C11315 S-(4-Azidophenacyl)glutathione;S-(p-Azidophenacyl)glutathione M_[-0] Unique NA 466.1282 40.8 2 466.2517_42 1249266.5 1240051.9 1144819.2 1147987.4 1421027.9 2354441.4 1912510.8 1591149.5 7307777.6 2429726.8 2938318.6 4987960.4 2430634.9 2105185.2 1307005.1 1938594.9 1983368.8 1782237.6 1585768.4 2517916.3 1758141.1 1986479 1807386.5 2154927.8 914521 0 1394200.6 1254367.1 2085248.2 2894220.6 2286722.4 1673601.3 2310796.8 1636275.4 2982275 1984365.1 2519846.4 953845.3 2859787.8 3423626.6 5564765.3 5568618.5 1229176.6 2612864.3 2914444.4 2465534.3 2495811.4 2325926.9 1133891.5 0 1637459.8 1517705.1 0 1289779.1 2646827.6 1189645.2 2224350 2832320.9 2088716 1927320.5 2352353.4 1798060.2 1122767.5 3023284.1 2479023.7 1762544.2 3910395.4 1296169.5 1964673.7 1224096.8 1703553 2122920.9 1966506.8 5624288.8 1678427.7 0 1655779.3 2400367.4 1768706.7 1391159.2 2253923.5 1461146.9 2446219.8 0 2013676.2 4012784.2 1784517.9 2182602.1 1882058.5 1176950.1 6213678.4 2316463.4 4945547.9 5714480 583134.8 2018897.5 1527476.4 0 987894.1 1314876.5 1227466.2 1130388.3 588710.8 3025608.7 2462872.4 3272903.2 1016208.2 1680514.2 1577258.3 2975650.6 1686946.9 1891217.2 1664819.8 1841738.3 2949081.6 2575217.1 3609720.5 2038382.1 2026484.1 1281178.7 2368446.5 1815473.2 2438372.2 1047322.9 2581246 778705.7 2675613.9 1802493 2687069.6 2647453.5 6920788.4 3095197.9 3145251.6 2122197.2 6885811 3027432.2 1695985.6 0 1488804.4 1418526.6 3339300.9 2865823.4 1890347.3 2581797 3694472.7 834982.9 1571598.3 1269239.9 1605006.3 1526452.1 1282503.7 747488.5 1976044 2182093.5 2293193.5 1754587.6 2399240.7 2393059.5 2049344 1770763.2 3141837.2 3243327.7 5930884.2 421026.8 3276822.1 3612598.1 976711.5 4791805.7 1370700.1 2578345.4 123932.2 2493468.8 2943151 967723.9 800380 2286740.3 6460498.9 2330697.9 2968996.8 2506832 1337184 2000890 4795122.7 1904236.7 2038715.8 1802510.4 1086042 3130171.7 2974002.2 1942737.6 2897193.4 1356793.5 2484360.1 2027986.3 1609400 2519264.7 1502607 1742892.8 1579015.2 1401343.2 1011141.5 948373.7 1719399.5 1999798.7 2845111.8 2290967.5 3550511.8 1557925 1728721.6 3728053.9 6323077.6 5723883.6 3012565.7 1536410.2 1150549.6 1830900.2 1628340.4 3026976.4 1553845.6 2551399.2 2233349.7 2698989 616260.2 932078.6 1649939.6 2734632 3053289.9 949701.5 2633134.3 3679256.2 2276378.1 3607894 2659066.5 2305419.4 0 1484365.9 3087569.8 3393964.1 4877922 957359.2 2084952.2 1774844.9 2256277.2 750913.9 951036.1 1498480.2 1184925.4 466.2517_42 C11135;C11136 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide M_[-0];M_[-0] Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N 466.2517 42 2;2 466.2919_199.2 2043582.3 0 3280920.2 2813651.6 969278.8 2597324.5 1984581.1 2187863.7 2277533.2 1925550.5 2505323.2 1509882.7 1418442.1 2811563.9 2249696.9 1218382 1717042.9 296050.5 3874771.9 2238880 594861.8 2006478.9 2130059.9 0 1929976.7 3247082.8 3124803.2 2198972.6 2260116.5 2408148.4 1503090.5 2115705.7 2101659.3 1036249.8 2716327 1657282.2 1194955.6 0 2878597.8 1493326.1 748857.1 1296733.4 1068023.7 1697496.3 1826432.6 3236031.1 1955650.6 2098285.3 1988556.2 0 3586908.8 3084550 2580261.4 2757078.4 1941869.4 4272928.5 0 1777397 1280065 1310252.9 2462131 0 4168738.1 1251848.4 2701881.2 1236920.9 2327655.9 750457.2 1177426.7 1571210.7 0 1786123.9 0 1759466.7 1657313.9 2425607.5 2101453.5 1081373.4 1132279.3 744392.1 2128777 0 2801780 0 0 3012518 1610560.6 2332265.6 1626583.5 1512485.2 3220988.8 1827562.2 2185252.4 1667392 0 0 0 2400233.9 1539166.9 2164212.5 3430510.2 2776560.3 3015750 1781454.5 1399251 1839544.4 0 1769421.8 1352169.3 1328718 1915961.6 2564834.4 807612.7 2090104.8 900899.4 0 1647711.4 809082.7 1838557.3 1250972.2 1956588.6 937296.7 0 2404263.1 1693814 2813726.2 2822297.2 0 1196457 1158463.2 1774465 0 0 2897746.8 1551292.4 3267340.7 2038072.5 0 1594980.4 1587326.4 0 2211139.1 1975772.7 0 0 0 3687057.4 3140656.5 3219919 3483504.7 2011878.1 1568964.9 0 1330365.1 0 589993.6 1838036.9 1983129.7 1132091 2014179.6 2000278.5 2322407.2 1292545.4 1083685.2 2044725.4 2404074.6 0 2398964.6 1797216.7 1988093.5 0 768630.8 1375977.5 2603967.9 2557778.8 1266302.4 1361025.7 0 2250032.4 0 1460915.6 2531933.8 2138899.1 0 1761166.8 1956406.6 3700925.8 849983.3 2401033.5 1202307.7 2244904.5 1017522.8 2018991.7 1958066.5 2824488.1 2187383.5 3830406.9 2874667.8 3876191.6 3174355.8 3015471 2774513.7 2260168.5 890428.4 2893453 2080386.6 0 1996182.2 1331443.8 1287434.3 1044166.2 1523620.5 2084992.9 2204010.9 0 1684570.9 1156238.1 1165007.3 1791353.9 3262986.2 0 0 2975241.3 2730944.4 0 2601042.6 1955431.4 1157718.5 780896.4 1115110.8 1268435.9 1155585.6 1591998.2 1292263.1 0 0 2263518.8 2920529.3 1468171.6 1424190.1 2393325 2416665.2 1401737.8 3182602.2 2298120.4 3852531.5 2458068.9 466.2919_199.2 C08007 Buprenorphine M-H Unique InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N 466.2919 199.2 3 466.3108_294.2 114326442.6 113898463 58267189.2 120720342.9 127893335.8 112401480.9 118962875.4 114792596.4 102076482.2 112726444.5 116729396.9 106185820.1 35670338.2 93427897.6 95230095.6 65873399.6 108040811.3 119757739.3 121121909.1 64169728.4 89001783.4 114831595.2 125423205.5 102647190.2 53854260 40209657.8 75462783.5 112710553.5 68179965.7 81957434.6 41491395.8 68217999 84287285.5 129671190.3 50905025.5 91976091 96029862.5 141635115.4 142420768.1 90635343.7 152773549.2 116571501.2 54558763.9 57451834.8 107803036.1 138160669.1 54551783.1 107093732.5 99960576.1 108887880 110455392.2 114995171.5 71848559.3 107229893.5 90447474.9 120192033 65212171.6 113867568.9 134301001.3 76442374.8 122811945.9 107952888.8 123710269.3 114231102 117443789.1 106431130.3 116593812.5 118116191.1 45878643.1 90830589 110362429.9 85538324.5 114146862.5 61502785.9 96375238.2 103928597.7 121845299.6 125298561.3 59252041.1 31591753 80353326.2 118492535.2 92492003.9 115106051.1 116348227.6 57086039.4 35105085.2 132103846.4 93249034.5 130813303 131505326.1 88203317.9 135872745.9 134256794.2 49674414.5 110872464.3 55885600.4 61695952 38400601.9 110641627.7 104195874.3 58507283.7 61843385.9 76597478.3 90691752.2 105513958.6 46152537.3 70796519.8 97756203.7 44485653.9 117345833.3 109024340.4 90735582.2 114442740.3 79250253.2 123961692 51502480.5 115893343.5 115980493 70213437.3 130199066.1 45621713.9 77996990.9 110047180.1 44452661 51117478.7 153872074.3 125942654 94311734 91013879.7 123281885.9 112664373.6 47918774.7 111398425 119511454.7 121842310 127511686.2 154426121.7 129702470.2 64231213.6 111676174.8 88095696.9 134879826.3 135028944.7 116940204.8 78801680.6 96257049.6 97351616.4 101103845.1 107634504.5 114924840.9 87656428.9 129015250.5 139071491.8 112198542.5 137976424.2 45395258.2 136426535.8 95616034 56076645.3 104945448.9 128718984.9 114979015.7 39959026.1 32249735.9 83523833.2 92543726 119846334.2 110880500.8 114145368.2 116770104.2 121244496.1 115266822.7 125065146.6 117573072.6 117485722.9 42923753.9 100344212.8 62475030.5 107601610.2 120549406.7 132339927.1 32134906.8 36133850.5 98132312.3 75350491.5 87758328.8 85228379.5 83400535.4 124856195.4 76017765.1 135286062.5 121391858.6 95842417 51952383.5 100475984.7 106694600 93582214.9 107979884.9 85660190.1 102119474.7 107228038.2 42930103 23866657 84139976.3 115211720.3 106218998.9 118665316.7 121458938.9 133460764.9 79521731.6 68857088.4 114009940.3 123681800.6 112568271.1 115958077.3 35508370.8 80592268.6 117027800 114646572 21207134.2 109060040.9 105283948.6 106755654.2 74638197.1 109052124.5 108050917.9 115443968.5 111363123 110840090.3 16359736 84423754 123610026.9 92995019.2 140434785.3 114955857.8 147803240.6 62048806.7 89428171.8 100284622.7 123017362.9 103619061.8 112341806.3 103331809.6 105926471.8 113351411.3 117960297.5 466.3108_294.2 C12552 Oxethazaine;Oxetacaine M-H Unique NA 466.3108 294.2 3 466.4654_19.6 357659.3 2280311.3 412539.2 261815.9 404529.6 562174.5 707704.2 491975.3 471040.3 472156.2 507133.7 653027.9 512441 487940.3 1884845.9 505496.7 584508.3 507998.3 526205.5 509268.2 678390 459355.7 2763857.9 535737.1 536652.7 487875 426300.9 429124.3 586405.1 551407.9 433413 447882.9 598650.9 546830.1 656327.4 459631.6 527131.3 492460.2 455082.1 483480.3 2056161.7 492812.4 480868.3 422731 407322.2 473478.2 456920.6 409678.4 524578.9 463421.9 241066.5 0 0 0 501590.1 3360884.2 705895.5 631436.8 600911.8 525848.2 724688.1 450021.7 555803.8 532416.9 580224.1 560535.5 613760.7 728890.8 741453.6 433023.9 527731.6 645965.4 651959.5 584605.2 0 0 622363.1 679921.7 705287.4 484080.1 607825.5 707879.4 482681.4 733247.8 514909.7 461676.1 744704.2 558493.9 555889.6 456152.1 483429.2 575459.7 513281 509997.8 545498 517322.7 512151.6 0 89519.2 0 0 30899.5 89493.8 448746.5 568044.8 453523.4 593729.6 524242.6 546280.5 487321.7 513787.7 469112.1 460201.1 392903.1 468414.1 550221.4 703231.6 543757.7 493159.3 2039356.1 375460.6 672109.9 479606.3 280263 535209.5 615025.6 2600018.1 480367.1 503283.1 449512.8 474508.7 487706.2 560404 514058.7 537198.1 464524.7 501128.1 0 705892.4 466497.4 808759.2 2193411.7 433287.7 439392.2 614861.9 682831.2 0 0 0 256597.8 360644 1065552.7 399608.8 363073 335919.6 2244009.3 1132691.5 348579.1 1952459.4 406399.7 1743793.5 406066.8 2207645.4 413324.5 397014.8 378833.6 1034389.3 394185.1 420062.2 781674.8 1233192.4 391807.3 354808.2 394610.6 943751.8 1459315.4 1156340.3 347110 344255.7 354066.2 357988.6 396081.3 1226648.4 350289.4 351181.7 370246.1 319233.9 968669.7 344564.9 421641.1 356642.3 343095.6 357233.4 369518.8 374471.2 296868.7 264350.7 647690.2 211746.8 960152.8 0 0 855426.5 418689.1 482393.6 564935 601875.4 666065.3 454007.3 797718.8 606326.3 612771.8 1023873.3 541875.3 882001.1 660381.4 903237.8 445283.6 661258 629032.5 731513.6 752820 0 0 536668.4 782115 723805 816052.3 643653.1 870697.5 819804.8 492074.1 450896.7 596602.5 0 1449244.8 578840.2 420547.9 636537.5 803017.1 664187.6 639042 424038.4 730587 537703.3 486448.7 773002 466.4654_19.6 - - - - - 466.4654 19.6 4 466.6938_32.2 4570931 0 0 0 1890979.1 2228108.7 2631497.1 1892581.4 0 0 3989868.7 1159272.7 1905870.1 975706 1336497.2 0 2528309.4 2935067.5 3899892.4 1783258.9 0 2600180.6 0 2347593.4 3206257.5 0 0 0 3781182.5 3177477.6 3030454.6 2815773.5 4007068.3 1572052.7 0 3633851.5 1902169.8 3703076.8 0 3873390.1 2881181.5 3482262.9 3608261.3 0 0 2417344.5 2349191.8 3444968 0 0 0 0 0 0 1587516.7 3546424.5 2515057.2 2302767.2 2997055.8 2478117.7 3005742.4 3548853.4 3028631.7 2768779.4 6538965.4 3706245.6 2800815.6 2373901.6 2759869.4 3954726.2 3060092 0 0 2746644 0 0 3608559.8 3090548.9 0 1365169.2 3269836.7 3944848.6 4058149.3 1610794.2 2338646.1 2560384 2989058.2 2630901.6 2318355 2659551.9 1763772.9 0 0 1846404.4 2943445.4 0 3091107.7 0 0 0 0 0 0 0 4441793.8 3321466.8 3247235.5 3992873.3 3318837.1 3555482.2 4382399.1 3832025.3 3591307.9 3069822.3 1801829.2 1900139.7 1709482.5 3177336.5 3171417.6 2644999.4 3621984.5 2297514.8 2998263.7 0 3513362.4 3128077.9 4622849.7 2285387.5 0 1917763.1 2294148 0 2457549 3965197 0 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473344.6 0 0 0 0 0 1406169.3 5265719.8 5770182.7 1894245.5 1605626.9 0 2538074.4 2897203.3 3944257.4 3304258 1568841.6 3450603.1 1411901.3 2338885.8 643090.2 1574216.7 3081727.9 2431283.9 857703.2 2053577.8 0 2911051.4 2390773.4 1103851.1 1509205.7 2808804.9 2114404.1 7951194.9 1705123.3 1175358.5 4227479 7551203 1796284.3 2347525.2 0 2984436 0 2491908.6 1554797 2401752.6 1227916.2 3121417.3 1976427.2 0 0 0 0 0 0 5325427.3 1191087.8 1166466 1091565.5 2534120.2 4691761.1 2939472.2 1807203.2 5325626.5 3288842 1654994.7 1396555.7 1718986.4 2535425 799151.8 795317.9 1771271.5 2726203.2 1548119.2 2675217 5261887.1 0 0 1257739.6 1830771.7 2409645.3 1463833.4 2469367.6 1413861.3 1779389.4 1141205.5 754026.5 3004969.8 1890455.2 2962807.7 2800669.2 1695718.1 1614349.9 3356167.1 1937960.5 9212887.6 4616269 2796032.9 2420268.8 0 0 0 660401.7 0 0 292312.2 2729651.8 2180805.7 619363.6 2127846.4 2775382.2 2340444.9 4705583.5 2970685.4 3269045.5 2377356.1 2625998.6 480358.4 2599967.3 3296909.3 7323581.3 2169555.3 2711492.6 4777247.5 2917287.1 244147.5 255623.1 2374818.3 1955049.8 2881231.9 1249868.8 1097979.9 3206142.4 6437955.4 3347835.9 1610592.6 1128721.1 0 1624504.8 2035001.2 2929995.6 6194701.4 2868818.8 750917.8 2104839.1 3846715.3 0 0 0 1110140.4 467.1403_43.8 - - - - - 467.1403 43.8 4 467.1576_45.8 0 0 0 0 1527606.7 0 0 0 2352609.2 1510156.3 0 1833750.2 0 0 0 0 2104329.9 2323753.1 0 0 256056.4 0 0 0 0 0 0 0 0 0 2296535.7 0 0 156201.1 0 0 0 0 0 0 839278.7 1418347.4 0 121121.3 1453019 0 240300 0 0 0 0 0 0 0 0 1782313.9 558472.3 0 559439.4 181093.2 617250.8 22753 3645714.8 0 724215.9 0 0 277654.5 372022.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1677914.3 548197.3 1565296.6 0 0 0 772825.9 1514699 0 0 0 501724.3 669938.5 0 0 0 0 0 0 0 1747068.9 1878066.8 715388.6 0 397411.9 0 0 0 509057 0 0 0 0 0 521147.4 671564.5 850786.7 0 1402277.7 0 0 54116.1 0 0 2563418.9 932656.9 1841755.5 2896623.1 137947 0 735089.1 0 0 0 784559.2 0 794263.7 0 514016.7 105695.2 0 0 0 0 0 0 0 409726.4 3257820.8 412605.4 0 425124.2 578474.6 1217240.2 779820.5 431485.6 1556613.1 644633.8 402142.9 352135.7 0 502155.7 362497.4 0 323214.6 555653.9 377409.4 0 1029914.3 0 0 0 372394.6 584273.2 0 0 0 0 0 0 937941.8 0 0 0 0 483989.4 0 0 6201375.2 1209311.9 487468.5 0 0 0 0 0 0 0 1279940.6 352422.2 0 1600471.1 0 615862 0 0 444015.7 711273.7 1285906 18392.9 2559535.3 0 0 3475964.6 131271.7 0 2445034.6 0 0 0 358101.1 436587.3 142301.1 0 0 331173.1 3499634.3 222209.4 17047.6 0 0 134035.7 0 0 0 325486.3 0 0 2628440.9 0 0 0 0 467.1576_45.8 C05787;C17351;C17352 Bilirubin beta-diglucuronide;Bilirubin-bisglucuronoside;Nocardicin C;Isonocardicin C M-2H;M-H2O-H;M-H2O-H Multiple InChIKey=SCJLWMXOOYZBTH-SDXZDYKGSA-N;NA;NA 467.1576 45.8 4;4;4 467.2117_233.6 2621448.4 0 0 0 0 0 0 0 0 0 0 2289594 141001.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287096 0 0 0 0 0 253291.7 0 0 0 0 0 1261552.2 1890222.6 0 0 0 0 0 0 0 0 0 0 1408181.4 2769962.1 333111.4 0 0 0 0 355217.5 998935.8 0 0 0 0 0 0 0 0 0 0 0 3193390.5 357122.8 0 876271.1 0 167631.8 0 188349.9 155685.6 0 729423.8 0 2453361.4 0 0 1748964.1 3454942.4 1614222.6 560750.2 0 0 0 0 0 0 3403017.3 0 0 821196.4 176080.9 0 0 2487973.3 0 0 0 0 0 0 2019131.6 26996.1 642175.8 683001.6 0 0 0 0 0 1619051 0 102151.3 1864840.2 0 0 0 0 0 3381471.5 1323658.1 0 0 3404183.8 2395681.5 0 1847470.3 659054.2 2239732 0 0 0 0 0 0 0 1829788.4 1374100.4 1417801.4 1639657.3 1108821.3 3220062.6 2917522.2 2989307.5 1794649.2 5329772.7 126201.2 11568.6 0 288417.2 201865.3 479908 183242.3 6203597 77763.8 545918.1 871975.1 0 0 1147889.3 0 2025766.4 0 0 0 3550433.8 0 0 278642.8 105316.6 1855713.9 2033727.8 0 1450769.4 0 1591895.6 126968.5 147115.6 0 1505060.6 0 194160.7 0 754470.5 0 2949932 5550045.6 1816150.9 856428.3 502071.2 2450832.5 1097221 691452 496653.1 120446.9 38457.6 563.1 373460.9 0 501092.7 0 1126237.6 245230.1 0 0 577466.1 1460405.5 594276 3202880.9 4859952.5 0 3451974.8 41165.9 1515442.1 4762141.3 2787915.2 1345533.6 2994310 0 1903381.1 1226953.9 35225.2 0 0 328223.7 0 639527.1 0 0 0 0 467.2117_233.6 - - - - - 467.2117 233.6 4 467.4629_26.4 87159.9 278928 12245061.2 11731736.3 6704922 707380.7 298901.9 3686922.3 6443500.1 9219691.2 831754.1 123780 131166.5 338701.8 155752.4 107207.5 423886.9 118494.7 76716.9 65924.2 187547.1 224106.3 106993.8 100297.4 138246.5 126065.9 86549.4 116030.2 124179.2 121368.1 103774.1 93067.2 2072035.9 6862443.3 0 216719.6 166320.9 79061.1 100279.1 102358.7 115186 382946.2 41927 23929.6 110380.2 4929735.1 7167616.1 78546 412456.4 96226.6 121947.8 0 0 0 16299 196708.7 82312.3 0 339783.1 0 19764.4 192235 126300.3 0 56512.5 7080.2 6681309 3654068.4 5661730.4 6182214.7 2825199.7 9781215.9 2715407.4 0 2047856.1 14723132.9 1166300.2 816754.5 14144.3 0 71068.3 53407.4 1551800.4 88480.3 183443.6 249008.2 116327.6 329519.2 250066.5 0 0 0 3411807.1 0 52691.7 0 0 0 0 0 0 0 0 6665204.6 5275091.3 592090.6 721682.6 1898911.6 508961.3 9715320.6 452878 777412.2 577646.3 951323.3 1572320 774673.5 1157904.1 1304839.4 761418.8 510468.4 411727 1207116.5 522656.4 0 1020492.3 718201 1423909.1 994850.7 920015.6 502331.2 618854.9 566056.6 998906.2 571303.6 1089588.6 1143454.2 839503.4 0 1411548.2 1783233.4 919950.9 1672891.4 1361727.1 772290.8 621442 813855.5 0 0 0 26869.9 139141.9 264038.5 120499.8 176141.4 70320.4 2333759.2 246708.7 333417.2 1465643.5 319854.3 1015318.5 187776.2 173912.1 314840.2 138195.9 101219.8 86600 191566.2 208053.9 250161.7 1528085.5 471889.8 378071.4 202420.9 151885.2 2129935.9 3650388.2 11720826.6 7816726.9 7809604.3 931468.3 92495.1 0 69439 0 4020837.2 3780336.7 14614400.6 70424.4 768528.3 112658.5 296532.4 267868.2 284739.4 171882.5 120651.9 231963.5 0 0 0 0 0 1522310.8 1535473.2 896959.8 958183.8 1101191.5 1130083.9 2305607.1 1999550.9 1118459.6 1074418.7 1920284.1 1989950.3 1155871.3 1245769.2 858971 1161966.4 1644547 1248416.3 1300553.9 2158424.2 0 0 1876423.7 1050722.2 975538 1038460.7 1211960.7 1203891 1784738.8 1076451.7 1894975.6 2315596.1 0 1728099.3 1828479.5 1733752 1214760.5 982110.9 1070855.9 982466.2 1448029.2 1509815.9 1898326.6 1314418 1785564.1 467.4629_26.4 - - - - - 467.4629 26.4 4 467.9394_24.5 207523.2 0 43056.6 40099.9 23043.8 0 0 0 123270.4 122465.9 0 35414.2 25296.9 165790.6 142710.7 23094.7 28877.6 0 0 0 182903.9 69187 197158.9 111815.2 0 0 32567.8 169153 35463.4 0 0 0 0 25464.4 0 0 0 0 167858.3 26003.9 0 0 0 128368.5 0 0 0 0 0 30917.8 40942.1 0 0 0 0 0 0 184601.9 33895.8 0 30075.7 0 28208.2 31010.3 32044.9 0 0 29837.7 0 0 0 0 0 26736.4 0 0 118197.2 132620.7 0 0 0 34570.5 0 37813.4 0 0 0 181805.9 0 0 0 161116.2 0 183970.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83843.1 0 0 0 0 0 52296.2 0 0 0 0 182992.3 0 0 96230.8 0 0 156858.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12489.2 0 0 0 178061.4 0 87455.2 0 0 57012 0 141434.6 0 43790.3 177280.3 0 176489 0 0 0 0 0 0 0 0 0 0 0 36769 123646.2 0 0 0 0 0 0 28775.4 0 0 0 131854.8 0 0 0 0 0 0 0 21332.4 0 0 130296.1 0 0 0 0 0 0 0 5540.3 0 62595 0 0 0 0 93131.8 0 0 0 135009.8 0 205138.4 0 187313.6 0 0 0 0 18299.4 0 467.9394_24.5 - - - - - 467.9394 24.5 4 467.9445_30.2 6583579.2 947008.6 5745450.9 2432137.1 7288616.7 5768146.2 9516567.6 6715221 7825861 8840789.3 8591426.4 5405066 8923208 8610469.6 10980828.6 9638454.9 6941693.8 7246426.5 7428377.9 8445083.5 9877594.4 6525243.2 11272211.3 8130085.6 7685976.4 3704873.7 6343318.4 8087805.6 4687645 8407924.3 8214378 7902814.9 9778730.2 8975564.7 7157999.2 9875350 9374906.7 7774041 8218866.8 9666504.5 10198440.4 8282230.4 10111688.5 5537842.4 7887564.9 6963766.8 6805310.8 7010439.5 4897419.9 5413352.9 150234.1 0 1201982 0 8582001 10570037.3 7879912.1 8863648.9 7414589 9691528.2 5037949.2 9247530.6 7953013.5 8288753.7 6220243.1 6715620.9 7781737.5 8578800.9 5500096.7 8797635.1 8267291.2 8724850.9 9029133.9 8161940.3 4136795.1 1216725.1 6316136.6 5768815.1 8233696 7307704.9 9117652.1 7480347.1 6563649.6 9536757.6 7910791 7362979 9337165.3 8397813.1 8191323.4 9214237.7 8424812.6 9881788.3 8019409.9 8525397.3 8797658.6 7860626.9 9121527.9 2418795.4 2302436.7 1703926.2 3345813.1 3070665.1 1562931.7 6589518.9 4139552.2 7350826.1 6159375.6 8476374.2 3727902.4 8295560.3 7757316.1 8106602.7 8569582 9562064.5 5601588.8 6705519.1 6496144.3 8933492.9 8192281 10138218.9 8947447.8 6202256.1 8583660.2 3726921.3 8369169.3 8793910.2 6115272.8 8889845 9475857.8 7800355.1 8942531.9 9793506.9 9863268.3 8191903.6 9262253.2 10055573 7816882.6 0 8744559.7 8535499.9 9953402.4 8890909 8756554.8 9445468.1 6843413.4 7425517.1 4258432.3 1836063.4 2495562 839662.3 2842474.4 6768791.9 9641512.3 5387903.9 6440404.3 10539434.2 8322287.5 8346813.1 9957198.6 4697580.7 9906619 9114121.2 9535502.3 9130613.9 9547333.5 3528887.7 9172876.4 7247327.1 9218720.1 6053591.4 9155706.8 8156225.1 8309440.3 3755975.7 7766569 9975799.2 10019235.2 6646573 7549954.6 7010614.8 9275242 9741563.3 8829163.8 7851748.7 7090963 7020037.9 6598405.7 9809800.6 6862214.9 8139710.1 7935568.3 7259198.4 7733370.3 4196217.2 7171913.2 10005243.2 5530869.4 5973352 965718.7 2199056.2 3408082.7 3532340.6 9541192.1 9068428.2 8360640.7 8474699.6 10527139.6 7455913.9 5518016.4 6857707.3 6921207.6 8563753 5228580.4 9104888.6 4663659.6 10009928.4 7861764.2 10829656.2 5957088.8 8235738.7 8735854.2 7455941.6 2932321.3 2104745.7 10030191.2 9272725.9 7825056.4 8196808.8 7136368.8 2564790.3 7856432.3 10130953.8 8772781.7 7499781 0 8031998.8 9573247.9 7931243.4 9179242.2 6853960.9 7175636.6 7982689.8 10289992.9 8078960.8 7296380.1 3371700.2 9013272.7 467.9445_30.2 - - - - - 467.9445 30.2 4 468.1442_44.9 0 0 0 0 339949 0 16593.3 283348.8 0 579494 0 192618.4 0 319684 0 427661.9 712956.1 707129 1101639.5 503372.7 634397.8 0 0 121676.4 0 0 0 860780.6 69448.2 0 685781.7 116051.8 0 382755.3 0 0 52848.8 0 189742.9 57631 84964.9 131534.6 0 359315.2 924049.7 69224.2 980588.9 727977.4 0 0 0 0 0 0 334961.7 0 0 0 256524.2 19936.7 496192.7 253557 0 657804.9 805343.8 0 215562.9 0 543315.8 0 404094.8 0 870761.9 186092.2 0 0 0 0 0 223564.8 1240817.4 303683.9 0 2285.7 838875.8 314236.9 871450.6 0 109969.4 0 741549.7 1211088.8 504253.5 196000.5 0 367654.2 454123.1 0 0 0 0 0 0 258231.5 1135965 1105894.5 37037.1 54172.8 0 232864.4 324028.4 311319.8 585995.4 64865.9 469957 30710.1 133822.2 0 318919 548893.4 266818.9 0 0 0 370852 142901.9 100696.8 7056.1 315787.7 724862.3 1627610 646758.3 0 596795.8 1225797.2 35248.1 181625.1 0 633961.1 0 322871.5 0 434403.4 0 328761.7 251161.7 0 0 0 0 0 0 0 0 0 60986.4 148970.4 619041.7 306678.4 148771.9 777143.3 265808.1 0 48224.6 0 0 995601.1 0 266255.4 224399.8 226734.7 578333.7 786913.5 0 0 0 169740.6 335575.4 0 190187.1 0 0 0 0 165719.6 168147.8 182075 174607.6 0 0 361510.4 1493857.3 1536845.4 489233.4 272674.6 0 0 0 0 0 0 0 0 182380.2 2065366.8 0 157502 316235.1 192677 1005323 0 389062 0 122546.5 465480.6 139948.8 276682.5 904151.3 111865.1 0 582311.1 283569.2 0 0 394316.6 0 370072 120731.2 0 352111 841646.3 286782.6 0 145869.2 0 158413.9 138632.4 242052.7 1004410.7 272388.6 0 531346.3 476262.1 0 0 0 0 468.1442_44.9 C13760;C18517 YC 170;Cyflumetofen M-H2O-H;M+Na-2H Multiple NA;NA 468.1442 44.9 4;4 468.2576_172.3 0 0 0 0 47405.1 205711.8 0 0 171483.7 134559.7 0 78326.1 73156.9 0 65788.6 0 0 98095.4 310947.6 0 0 334026.8 0 0 102335.3 0 0 184238.8 309947.7 0 118176.6 0 94759.7 0 310945.4 27185.1 200172.8 0 0 282973.4 87405.6 156395.8 131642.2 0 200322.9 271054.8 0 50874.3 0 0 0 171737.9 0 0 300859.5 314233.8 0 88741.7 0 58527.3 120368.8 33237.4 241977.4 114413.7 217825.8 94408.5 0 0 0 0 0 77927.7 65191.4 0 0 0 0 40752.9 0 0 0 0 287690 0 199278.9 0 279895 145000.7 0 0 0 0 0 0 0 0 138703 0 0 0 0 0 0 0 0 0 0 185592.6 0 0 228170.7 0 370824.8 0 0 251476.6 0 0 262075.4 66055.9 0 0 0 0 0 0 0 0 0 0 0 216842.4 167219.9 65885.1 0 84269.1 0 0 0 0 0 0 89376.1 0 0 40067.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103653.9 0 0 0 424423.7 0 116797.8 0 0 0 0 0 0 0 0 0 0 120552.3 245370.4 151829.9 192522.9 130740.9 0 0 0 155343.6 0 66876.4 0 0 0 0 0 95947.4 0 0 0 0 0 0 0 0 0 81095.1 0 0 0 0 0 0 0 416537.6 0 115063 0 0 0 0 0 0 0 0 0 0 196215.3 0 0 0 0 0 110126.6 0 0 0 0 0 103871.1 146458.2 0 0 0 0 0 0 0 0 468.2576_172.3 - - - - - 468.2576 172.3 4 468.2724_190.2 1603372.5 323112 306548.4 320609.1 390079 348525.2 344554 745159.9 508218.7 831713 527562.7 396480.4 361286.8 1258292.5 399266.8 591312.4 578523.3 381592.1 770429 250081.6 418946.6 763657.4 313913.6 363852.2 355162.5 930048.4 322843.1 662456.6 813464.9 851044 563618.3 676897.2 378122.1 340370 2141647.9 349601.7 762450.3 344812.6 537980.4 403565.8 775281.5 762325.4 333062.9 276595 1281071 1096950.2 1657329.4 485770.9 299948.3 294936.9 365964.9 427083.6 379767.6 383218.9 326682.8 1270689.9 890541.3 872612.4 257766.6 70394.9 773854.2 314192.8 1374385.3 316661.1 1014398.6 828765.1 834389.6 607333.2 247479.7 346884.4 326932.4 594500.5 336049.6 702342.4 250712.8 297249.8 831562.8 458676.2 478724.5 401780.2 696529.3 337204.7 1275181.6 241451.2 1056146.1 809419.2 981319 1277267.4 39562.8 213899.7 1130919.5 677324.5 591823.7 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2560836.1 1316782.4 2307232.8 178201.8 1178662.6 817676.9 320138.7 165266.4 1366896.5 2271338.5 823629.6 2402632.2 933770 186638.9 130096.3 0 0 0 0 0 0 1164193 1087867.4 711103.2 921503.1 169230.1 1221922.2 866821.4 227393.9 154861.5 1632947.8 1462148.9 1038382.6 230984 230679.5 2088361.4 215193.5 2934863.1 1073973.5 244282.4 944659.5 0 203387.3 231408.2 2300954.7 1395075.4 1266818.8 205903.3 199970 1856131.2 1228997.8 274099.5 2296080.5 1765453.3 187251.8 130257 762717.7 168253.3 1088430.9 3029588.5 210903.7 1820568 180286.5 885302 0 0 0 0 0 1770462.6 1246614.7 406565.1 0 2601449.2 1292648.9 1743972.8 1590804 295262.2 2383201 0 2196403.3 1992498.2 558912.6 756423.5 2050019.9 1069222.9 440339.8 1277197.5 1362719.2 418750.5 1493501.1 0 186603.8 2080221.1 1328123.1 0 1792291.6 0 1583880.9 971907.3 490335.5 1681529.1 883065.4 578075.4 0 1644278.2 0 2180220.2 1149040.5 1191735.8 620757.1 824449.6 1146338.4 1426744.8 0 0 0 0 0 0 1036233 428643.1 439569 1074490.1 454705.5 439661.7 454533.4 409951.7 467849.4 1015332.9 443469.6 404208.5 429516.7 411009.6 375387.6 461474.9 1674425 441644.8 1036151.4 1011197.8 0 0 1858239.6 439750.1 410274.3 1712775.8 447416.2 1524250.7 452595.9 1802604.2 407189.9 1492536.7 987522.9 1677640.5 433981.5 409388.6 419139.7 455476.5 482819.4 2204434.3 3546283.1 2344748.1 0 0 3414634.2 468.9431_23.1 - - - - - 468.9431 23.1 4 468.9802_19.1 216615.1 0 113075.3 189646.4 576403.9 151215.1 124870.8 266234.5 152144.6 587214.4 129787.2 365357.9 164117.5 144368.6 112342.6 149755.2 195722.8 119750.4 137836.6 103957.7 228748.9 192758.9 71130.8 178091.8 138387.6 154094.6 191693 771625.2 190997.8 139854.8 122371.6 372045.7 191513.2 156529.3 171134.5 83906.5 117598.2 111968.4 132482 168959.7 74017.5 75030.3 1286338.2 108789 152428.8 630863.3 131437.9 137429.2 79721.6 75651.3 294953.7 0 0 0 121467.4 595067.3 130286.5 130934.2 196885 128018.9 156353.5 108714.7 946000.5 559258 155526.2 123440 232334.8 164753.8 167581.4 114990.2 106272.2 105022.3 122946.4 108564.8 0 0 118363.4 169103.2 73402.6 89150.9 387940.2 133295.2 135786.1 159708.1 117670.8 108649.2 134987.8 103721.1 1304726.3 114940.7 102338 108414.1 107786.2 519058.1 90968.8 83756.3 110029.3 162361.6 541541.9 249252.2 0 0 0 145351.2 192605.4 160583.3 170628.6 373349.7 156254.9 145839.3 165430.4 211316.1 170158.3 156387.2 1433451.2 155407.3 173559 178897.5 151714.3 145717.7 151962.1 169996.7 141756.2 0 159728.6 136783.2 164959 243406.2 159138 167834.9 166752.7 141443.7 159208 157802.7 132768.6 1235157.4 165410.8 0 151494.7 154134.1 168758.7 152014.6 165006.2 132403.9 208879 164758.9 141043.1 111554.4 0 148545.5 210479.4 129432.9 156668.6 149595.9 154127 0 157817.7 166548.4 155395.8 171221.8 157388.3 163036.8 176409.3 153090.2 156825.6 190239.1 149498.6 192415.6 175778.5 171924.5 172068.9 158333 193288.4 232395.1 146631 165562 156308.5 152443.9 528620.1 145794.6 138094.3 148308.8 315621.6 1792465.5 178264.4 162047.7 154804.1 161411.6 282516.1 180513.3 162673.7 183253.9 270694.4 147600.9 180808.3 330151.2 0 0 128316.8 20364 0 0 172196.1 189451.3 134948.5 167483.6 172262.1 289882.4 150512.2 145763.2 139250.1 116024.5 515621 164534.1 164408.7 139461.1 171676 278688.6 142138.7 255305.1 138509.5 139867.1 0 0 129172.7 420127.2 130874.8 172043.8 129204.4 171039.1 155429.7 791122.1 121639.5 182151.4 0 149437.8 136247.9 1478124.9 102539.2 128778.4 140969.9 133597.7 144296.7 0 0 0 124310.5 468.9802_19.1 - - - - - 468.9802 19.1 4 469.2257_42.4 0 0 0 0 584670.7 716675.1 0 627854.3 0 0 0 1135172.5 576001.3 0 1251838.3 1236591.8 695220.7 419372.3 810419.6 0 824464.1 0 0 3537401.7 532771.1 0 0 1146952.9 0 0 618011.4 771205.3 0 654262.6 0 611383.8 3221097.2 494488.7 848096.4 646713.1 0 1250836 1062157.4 517375.8 0 1104389.5 1264881.1 598737.5 0 0 496428.3 0 0 0 0 0 0 0 0 2306725.3 597758.7 692288.3 365773.8 0 741133.7 1266170.4 369106.5 917850.4 186680.6 603748.2 383604.1 376250.5 1041935.2 688872.8 0 0 594099.9 1403022.2 1594711.6 1215925.3 0 1474674.7 1464466.8 498150.5 0 521679.1 0 873245.9 3024376.4 391358.3 0 0 0 456725.4 532618.3 1433052.5 894367.6 0 0 0 0 0 0 1259968.9 524784.1 364162.1 1656914.6 0 1725365.4 1119982.7 849479.4 617085.3 1378155.6 443897.5 0 0 1522067.9 571144.1 180686.1 555610.7 1376781.7 435437 466236.6 0 757357.7 385740 1478162.7 320488.3 0 993631 138379.7 670695.4 2718086.5 333700.2 0 0 1153014.3 0 540476.4 2072751.5 1009830.8 0 1332388.5 1129771.7 606215.5 965442.5 1337040.2 1026985.2 1617384.7 0 0 0 4639.8 1227784.3 3679516.2 0 0 884819.8 606682.1 0 126061.9 1343231.6 941262.8 428969.7 1588406.1 1457731.5 1766706 645647.2 0 689271.3 590865.6 475999.6 410043.6 0 0 520615.7 1372485.9 0 1003962.3 706563.4 0 741580.9 658189.3 552646.4 791420.7 670265.8 0 1101718.6 1497353.9 496738.4 1493015 648563.9 0 782484.6 923596.8 0 897486.3 1213358.3 0 0 0 0 432596.1 958307.5 687509.4 973425.6 2470574.8 3490777.2 930673.8 638611.7 1179314.5 993795.9 1437411.1 361573.6 722219.7 279364.4 982441.5 318124.8 0 482726.9 682941 2092611.5 0 0 1034604.1 809814.4 0 755432.1 0 418503.6 676855.2 585740 0 0 0 329112.5 757735.9 968211.5 0 1959597.9 662285 0 0 0 0 0 580758.7 469.2257_42.4 C18213 Jamaicamide B M-H2O-H Unique NA 469.2257 42.4 4 469.2843_282.4 12298302.2 2957862.2 1422200 2283263.8 2189268.9 1046460.5 1088503.6 1382719.9 1041893.4 1844993.8 1213707.6 1308270.4 2051137.1 1107088.3 1251756.2 2248621.7 1183244.9 1221637.6 1135271.4 3041746.3 1129671.5 1297596.8 1061070.3 1829963.8 3609926.9 1965517.9 1249847 1047898.6 2910123.4 1856736.1 2156604.8 2917961.2 1182403.9 1189910.1 1478403.3 1934194.4 1546349.6 2153992.5 1493773.8 1220285.2 910720.8 1374552 1404489.4 996515.8 875521.7 1181771.4 894856.2 1340644 1112956.3 1028838.6 1010328.5 2079170.4 1836025.3 1651507 1844102.6 751860.2 1597558.6 1026367 1688645.3 1498368.9 1641997.6 841040.5 1202487.2 2174269.6 1177480.9 1773472.9 2276586.7 1326983.4 1990421.3 2029811.2 2187291.6 1037247 1114198.1 1297950.1 2118813.2 1366846.5 957969.5 1148622.8 2927986 2856831.8 1768925.7 1771900.5 1701711.4 1197607 948357.6 1310437.4 2014904.2 1871592.1 2479693.5 3294219.7 1843095.6 3170761.3 1880957.1 2468648.5 2321752 1588060.4 2493257.4 1650875 1588752.9 1751628.9 1541676.9 1002040 733404.2 1209306.2 1247071.8 1480278.5 1695979.6 1320227.8 1440972.7 1406599.4 804683.8 1610180.5 1333397 1307077.8 1384767.3 952990 1332731.6 1475009.8 1069344.1 1402817.9 870374.7 951558.8 1317503.7 934090.9 1202208.7 2784788.9 7648885.9 1429767.3 4304815.1 1261784.1 907765.2 1741134.1 1537128.8 1216471.2 1097223.4 1263744.5 1964335.6 3297383.4 2536915.4 10061031 1948274.3 1191492.7 1681793.5 2257023.5 1288387.5 1033433.3 927373.6 1313072.8 897058.7 0 653556.5 224725.6 2233966.9 822676.7 4825827.1 4256189 3248673.7 1469622.6 2605068.1 1535141.1 129376.9 1178010.6 1228905.9 1622907.4 1678916.2 2187806.8 2512496.3 2260484.9 800955.5 489619.9 669923.8 0 2594962.4 8337821 2728178.7 0 1002337 2211592.9 926890.8 442934.7 232208.9 3873633.9 3335817.1 1426231.6 1425437.5 1905401.2 3006586.2 3921557.2 1953678.4 3518019.5 1761374.6 2659517.4 4493070.2 1472290.9 575259.4 322773.8 1342161.6 835359.7 0 3168099.6 2377472.9 4832490.4 2655320 5973936.6 2438635.1 5131547.5 7997104.6 766853.5 833849.9 311709.7 1419728.4 3672997 2167074.8 1212023 1426534.6 1022332.3 1875394.2 1689306.2 1040513.8 1446705 2313790.8 808249.2 1279670.5 1677955.2 2002609.7 1806383.9 2661286.6 716507.8 1132578.3 0 839286.6 1232315.3 1522485.6 1488538.6 858737 645406.5 3513627.5 3030364.6 534391.1 565548.9 1375532.2 866175.7 299663.5 1083444.7 844347.1 0 1003883 469.2843_282.4 - - - - - 469.2843 282.4 4 469.2959_103.7 0 0 0 0 168914.5 110485.7 0 158388.7 92613.1 0 0 238208.6 0 0 0 0 0 292106.5 0 0 30245.2 31020.4 33946.2 235037.1 0 598840.1 0 0 0 0 0 168514.2 0 11033.4 0 0 261803.1 108643.5 152520 202636.8 0 183225.1 0 76034.7 87967.7 173205.3 0 99199.8 0 0 303.1 0 0 0 100413.3 0 0 0 186899.4 0 172612.7 182400.5 0 108127.2 162716 0 0 19807 146027.5 0 0 562965.1 123136 434956.8 0 0 478815 96179.3 0 0 0 83601 0 32287 0 0 14200.6 64482.2 10477.8 0 41140.9 0 0 259257.6 60707.3 0 183696.9 0 0 0 0 0 0 132414 0 0 104496.7 114283.6 0 0 180783.9 83850.3 159170.3 0 0 0 145097.6 210212.2 126222.8 0 132795.3 223530 91116.1 0 904756.5 0 0 87000.9 0 0 89709.4 135370.5 123825.6 89602.2 89943.7 138105 0 0 95940 0 85079.4 0 117044.9 0 109105.8 156347.4 0 0 0 0 0 0 78278.5 0 0 0 0 159488.7 120985.5 0 78283.1 380090.9 0 0 0 90249.6 0 0 0 0 74508.1 0 94651.3 0 0 83244.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326543.9 0 0 0 137959.6 0 0 0 0 0 0 0 0 0 0 108126 0 47653.4 89259.3 37140 410712.7 446269.1 17041.5 224388.1 242186 0 148199.4 0 22987.6 0 28726.5 0 0 0 0 96981.6 0 225356.3 0 167854.3 0 235053.7 0 0 0 0 0 0 155865.5 0 0 359382.4 0 0 0 0 0 469.2959_103.7 - - - - - 469.2959 103.7 4 469.3352_212.9 0 1065104.1 0 22806.7 515249.4 296803.6 1121531.4 0 1357479.3 2640788.4 0 1527817 596295.4 0 322138.9 0 82109 1919414.6 0 0 2789805.3 1750332.8 904896 497206.8 25991.6 0 0 1659813.5 1448047.7 0 858553.4 0 1796415.5 2195710.7 0 1379748.5 674690.4 0 989547.3 1465239.9 268697.3 1371067.5 0 1362033 2846153.1 585829.7 0 419056.3 0 0 681727.3 0 527929.4 0 0 0 0 0 106841.8 0 307382.4 113261.3 239066.9 0 419301.9 1059749.6 513096.9 0 107302.5 887179.9 0 1202393.2 1524961.9 5920958.3 0 0 335831.1 1214643.1 757558.4 515400.3 0 0 0 0 728456.4 0 900657.7 0 279606 1098103.9 0 0 1939939.3 2844320.3 0 0 342448.1 0 0 0 0 0 249719.7 0 699057.4 557381.9 386269.2 0 238114.8 0 563158.7 0 914467.2 307713.1 0 0 1580837.7 958933 537073.1 0 0 407265.7 0 0 2227035.8 0 0 592402.3 0 0 203484.1 7183540.7 379624.6 0 0 3475698.8 484883.3 0 0 632836.6 429963.5 0 0 19018.1 0 311827.6 0 0 376497.4 540586.1 0 0 722378.8 0 2235842.4 0 0 792315.3 404668.7 423658 0 454701.8 0 660602 0 1204519.6 0 925777 0 0 0 1548964.4 109018.3 0 0 1173288.6 0 0 0 1303358.7 673116.7 1150076.3 4798687.3 1860573.4 0 0 0 1368533 0 0 773327.5 0 0 0 134926.9 0 0 0 224274.7 0 0 0 517642.1 0 0 401019.3 371235.1 0 503627.4 0 403542.8 429149.9 5750945.5 0 345266.8 0 0 481922.7 297900.6 0 0 312688.1 0 0 0 0 0 507058.2 0 831256.7 508081.7 792473.7 0 0 0 0 6916864.1 0 0 0 0 0 0 0 0 0 0 469.3352_212.9 C02283;C03930;C08950 Glycyrrhetinate;Enoxolone;Glycyrrhetinic acid;3alpha-Hydroxyglycyrrhetinate;Gypsogenin M-H;M-H;M-H Multiple InChIKey=MPDGHEJMBKOTSU-WFJWTYAKSA-N;NA;NA 469.3352 212.9 3;3;3 469.4238_31.8 1367284.7 0 0 2962394.9 1384654.1 447271.1 1878595.3 1412757.4 1492779.7 766157.1 1621331.3 1539065.2 1487911.5 761413 2271577.9 2319829 1050803.4 923620.6 2419628.1 1035625.6 1249632.5 1103663 1732289.8 1424699.5 1648061.3 182313.8 1628678.2 1201179.5 763108.6 2068216.2 1340001.6 2063863.9 1972749.7 2321221.4 1021857.6 1519736 2230945.8 1450224.3 1435556.8 2465220.5 3154270.6 1586865.6 1887193.5 1342034.7 1677619.7 1219574 1245126.2 1041898.8 1372387.6 720258.9 350144.2 0 0 0 1359705.2 1668283.7 0 976473.5 1145330.1 916841.2 1315456.9 3163773.4 967981.1 754707.3 0 1360713.3 840040.7 1151272.4 643188.6 1730062.2 1469152.1 1476176.1 2104084.7 979042.8 0 0 870685.6 3379013 1056709.4 1518823.1 1131111.5 0 1251967.8 1639294.5 1354421 1090712.3 1621795.1 1863662.4 2245849.7 2927155.9 1565910.7 1863300.7 1620460.1 1773689.6 2030671.8 1260517.3 621169.7 0 0 0 0 0 0 4375185 0 820858.9 1338971.1 1117744.5 657429.5 1037275.5 1538329.2 2373748.2 1537126.5 1620197.8 1060283 1357599.1 1030670.1 1701703.9 1607439.4 2120518 1378919.6 2130788.6 2099372.1 0 1126024.8 1862185.2 1190936.3 1381213.9 1552722.9 1458349.9 1833897.3 823083.2 1579252.1 1187874 1721642.5 1323728 1288963.6 0 735701.4 1450318.2 1520572.7 1031245.2 1368601 1774397.8 2096121.2 750409.4 0 0 0 965346.7 0 911113.4 1959911 1846363 0 2295275.7 1892857.9 1426249.6 2156743.9 997863.8 2109824.8 1533087 1565172.1 2071177.2 1566031.3 1906077.1 2131871.9 914550.4 2159989.4 964584.3 1898677.8 2585143.2 1511431.1 1224366.2 1204455.8 1930869.5 1907817.7 1273082.1 1114952.6 1030959.3 1831754.4 1644589.9 1599673.4 1474903.4 852968.3 1300513.8 1370866.5 1456135.7 1871869.8 1745743.3 1105032.9 1087480.3 674972.2 807493.1 1121093 1242243.2 599389.7 3934354.6 1850443.8 0 0 0 1475702.9 972836.1 725808.1 2342396.5 1061303 1238865.1 671447.7 910611.8 566757.7 1226127.2 1812030.8 1513740 1437575.8 795919.2 1764382.7 1895510 1203970.4 1845163.5 1403130.6 2197649.5 0 0 905000.8 836970.7 1897932.3 1487829.5 2184385 2065956.9 1413222.9 2949769.1 844573.1 1828855.9 0 2123264 1886392.8 1764251 1644834.2 1267688.9 2933148.1 1083523.9 2382497.6 695245.5 1028625.2 0 1580476.1 469.4238_31.8 - - - - - 469.4238 31.8 4 469.4603_19.2 0 0 0 0 242492.9 0 0 0 257504 61939.2 0 110671.6 0 0 0 0 127787.5 0 60362.3 77695.9 0 0 0 0 0 21129.9 477945.2 62500.6 0 0 0 79027.8 0 0 0 52289.5 0 0 0 0 0 0 0 37984.5 201589.2 149637.4 34003.2 0 60700.8 216665.7 0 0 0 0 0 0 128198.5 23652.8 0 0 59336.3 0 0 0 0 64265 0 79871.3 102973.3 97068.8 0 183763.5 0 0 0 0 0 140648.1 0 0 84210 189062.5 0 0 0 106399.6 0 0 0 0 0 0 102960.5 114369.6 0 0 0 0 0 0 0 0 0 0 0 91476.1 0 0 88577.3 0 79798.8 0 0 0 0 0 80388 0 144791.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144142.9 0 75317.1 0 112475.6 36655.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56123.5 0 0 0 0 0 164852.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100256.1 0 0 0 0 0 0 0 0 0 0 0 0 48256.6 0 0 0 0 0 165087.2 83102.2 0 0 0 163941.7 125368.8 202947.8 0 0 0 66812.5 0 0 67653 0 0 0 110716.4 0 0 0 0 77171 0 0 0 0 0 0 0 122481 0 0 0 0 0 169916.5 0 0 469.4603_19.2 - - - - - 469.4603 19.2 4 469.8618_136.4 0 0 0 0 0 46505.5 0 0 0 0 71231.3 0 0 0 0 0 0 79023 69578.1 0 0 0 0 0 0 0 0 64291.2 81797.4 0 35032.4 0 67538.1 0 166101.2 130757.9 0 202224.8 0 0 0 0 0 0 0 0 0 49846.4 0 0 0 0 0 0 0 0 91648.6 34614.3 17649 0 0 0 75479 0 0 141473.4 0 0 0 61979.2 0 0 79857 0 0 0 0 0 90416.3 10257.1 0 0 0 0 0 72229.9 138536.6 0 0 0 0 138032.7 0 109226.9 111903.1 0 114749 0 0 0 0 0 0 131152.3 0 79041.6 0 0 0 0 0 0 62339 0 0 53301.3 0 72794.7 106907.6 0 0 106081.4 35588.2 0 0 72333.6 36060 55180.3 0 69477.3 224276.4 0 0 160077.8 0 0 0 61651.1 0 180047.9 0 0 0 0 90445.6 0 0 0 0 0 0 0 0 27794.1 50734.7 102602.8 121622.6 0 0 95360.2 0 0 0 0 129874.9 51535.2 203684.9 0 52253.1 0 0 0 65355.9 0 0 0 0 0 0 0 0 0 102842.9 0 0 0 45607.6 0 0 0 0 89452.3 74548.9 0 42455.5 0 0 157172 0 0 0 0 54229.1 0 0 58212.4 0 0 0 69054 97844.5 0 224420.1 0 0 53501.5 0 0 0 97402.5 0 0 0 0 45378.5 0 0 63264.2 0 0 0 0 0 0 144559.8 86097.9 0 0 0 0 0 0 0 0 0 0 0 469.8618_136.4 - - - - - 469.8618 136.4 4 469.9365_23.1 0 41042.1 0 36321.7 0 36065.3 0 0 0 30443.4 0 0 0 0 0 243442.8 0 39968.3 0 0 0 0 0 0 0 169823.3 0 0 0 0 82326.4 110393.9 0 0 0 0 0 0 0 49274.6 0 132069.6 0 0 0 0 0 0 0 0 0 0 0 0 202493.6 123736.8 0 0 0 117207.9 0 0 30137.2 0 37149.1 0 0 0 36046.4 30188 59104.5 0 242629.3 0 0 0 0 33029.2 41632.7 27974.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174280.4 0 0 0 0 0 0 0 0 0 35347.2 32432.1 0 0 0 25892.1 0 0 32052.6 0 0 94012.6 0 226184.3 0 0 0 0 0 140171.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10569.3 0 0 0 0 0 0 0 12647.5 0 0 0 0 33222.6 0 0 0 0 136097.3 0 0 0 107144 0 0 0 94914 0 0 0 0 0 91042.6 218639.2 0 61748 72548.4 0 0 0 0 0 0 64251.9 0 0 255500.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115594.3 156850.4 0 72730.9 130709.1 0 0 0 0 0 0 0 0 0 0 49501.3 0 208160.2 0 89843.2 116484.8 0 0 0 0 0 0 87120.9 0 0 0 0 0 0 469.9365_23.1 - - - - - 469.9365 23.1 4 469.9416_31 5022471.7 1113459.2 5001826.8 3515699.4 3868628.4 2146798.7 6083150.5 3831765.5 4966142.6 6699719.4 6038910 3779453 6402865 5667336.3 7499826 6696870.5 4676665.7 5554712.6 5840833.2 6097603.1 8077736.8 5597000.7 7610701 4495900 4600240.3 4689560.2 2997340 5536573.9 1286728.1 6646234 5779942 5357747.8 6817124.9 6215954.4 6282380.3 6750407.5 6273232.8 4412440.4 5838730.9 6478901.8 7222829.8 5966029.2 6877518 5397442 6307636.9 3807418.5 3444965 4764634.3 6709158.1 5928735.2 4117598.5 1180967.3 3338204.9 4772866.2 6364868.8 7639857.5 2859061.9 5854388.7 4598368.1 5851403.6 3600746.8 7084633.8 6191117.6 6358464.4 2901633.5 4318354.9 4329011.8 6607123.3 4821007.9 5808202.8 6277123.8 6900408.1 6599496.8 5868217.2 3069847.9 3262137.6 4873508.6 4311901.4 5817227.6 5687973.2 6129666.3 4444291.1 2876943 6597021.3 6393364.8 5882290.4 5924007.2 6357658.8 5701989.6 6527678.1 6965690.1 7182429.3 5652556.5 6135211.3 6468593.8 5353008.2 6186942.3 5212127.2 4555824.1 998600.8 4250119.3 2781308.8 3265728.2 5592208.7 2738659.7 5304294.4 4066783.5 4684598.2 3096918 5372475.4 3684983.2 6109593.7 5872410.2 5893375.6 2859048.3 4456830.3 6273765.1 6317355.5 6610245.7 6850915.4 6798074.5 3382067.8 6139068.5 3170745.1 5775756.5 7101059.3 4917374.2 5491346.1 6588387.1 6693661.6 6397815 6880090.4 6061626.9 5574247.7 6731765.5 6599438.4 5435090.6 0 6005654.2 6124536.8 5664779.1 6583797.3 6213500.5 6441586.4 6700889.1 5818373.8 3647497.5 1481812.3 1325977.5 1255406.7 4046169.4 6261881 6145905.2 5059029.4 4232936.5 6935987 6390900.9 5967079.4 7995983 4067853.5 7241607.2 6371391.9 6782087.5 5976615 6755671.2 1381171.1 6342970.8 5951550.9 6205763 4513250.1 5541132.1 5455529.2 5878115.6 5191249.2 6472914.8 6941095.7 6389490.6 4411692.2 4261185.8 5152409.6 6276776.6 6357519.6 6024853.7 5477086 2593940.3 4919193.6 5091303.7 6911201.7 4557645.3 5982684 5945222.5 3727699.4 5179025.5 2497185.7 3195284.2 6083809.8 6945878.3 6142726.2 2941351.3 1967234.4 2876970.3 2660230.3 4350152.1 6520493.4 4670230 6134336.1 6981051.2 5688750.7 2557561.7 4447940.7 4800097.4 5585766.5 4716101.6 6463450.1 3564862.8 4932078.6 3989614.7 6304298.9 4419219.4 5626323.2 6335492.4 6490098.5 2859121.7 2425455.1 5901061.6 5941128.9 6065032.4 5305554.2 6414383.6 4701528.2 7229365.9 7605385.5 5757933 5564591.3 0 7628677.3 6517519.9 5069273.1 6168377.5 5864614.6 6935097.1 5311742 6947497.6 7238685.4 6325016.9 2261185.7 6938135.3 469.9416_31 C15639 CITCO;6-(4-Chlorophenyl)imidazo21-b13thiazole-5-carbaldehyde O-(34-dichlorobenzyl)oxime M+Cl Unique NA 469.9416 31 4 470.1949_182.1 586580.5 513377.9 217979.9 201403.6 670557.6 553587.3 474123.5 557849.7 705744.7 507350.2 481646.6 471017.1 469304.9 747739.4 604211.9 502635.9 607480.7 652066.7 439405.9 787050.2 579502.9 560069.1 812948.3 467055.4 913098.3 188003.5 284026 697053.1 633833.3 677156 775195.8 641339.5 505954 524762.7 757007.1 664211.1 629602.8 446856.9 423160.6 569586.3 380814.8 346857.8 371632 477772.1 372395.2 373231.2 323717.2 318108.5 153356.5 154900.9 279352.1 490467.6 310921.6 333059.3 569050.9 533699.4 681601.3 498035.9 584439.1 578313.5 497470 529676.6 436870.1 425003.3 552511.4 423088.8 401872.3 454289 427492.8 594184.7 383588.8 391401.7 306363.5 459081.8 225394.3 207401.1 965060.5 393662.4 754709.5 647145 823932.5 508833 858462.4 451418.2 315989.7 463569 552223.9 526424.9 660632.1 361809.5 527074.4 414910 458383.5 696451.9 284132.5 504744.1 497368 100995.7 61472.5 597183.9 465132 270260.1 235933.3 720237.6 448044.2 421859.1 495210.4 564934.6 607077.6 734245.8 585952.2 615358.7 579956.9 935215.8 408333.4 488273 322422.6 468988.8 576945.7 474089 583728.3 420997.9 320222.7 245231.9 463324.2 359041.3 493984.1 645556 335710.4 395751.4 428811 425495.1 461840.1 604946.6 694933.6 450902 588690.6 0 681865.5 331733.2 543287.7 317362.9 594336.7 481681.7 398503.3 384139.9 113277.8 44858.3 347532.7 317782.8 231389.9 274127.7 521487.8 574608.4 0 731776.8 570408.8 841342.2 425571.3 473369.4 519005.5 609577.7 675168.7 624459.2 479467.6 840399.9 451122.6 337669.4 434749.3 521715.2 464136.8 341576.9 449206.3 169393.1 204817.7 419859.7 520518 449497.9 400639.6 939809.8 427474.5 370007.3 559559.1 447265.7 617372.5 482695.4 688352.7 404999.9 620671 449072.9 484205.4 672767.2 555548 368002.5 347695.9 265337.4 218419.7 273682.2 373231.6 398602.5 216423.9 221004.7 284417.8 397311.7 421556.3 239809.6 348369.9 868137.6 675036.8 561348.1 1106207.5 461661.8 572939.4 789720.4 492066.7 508381 583140.3 590583.3 613410.7 646342.1 582235.8 467809.7 306508.7 205610.6 452136.3 520702 315668.8 378858.6 499638.9 418110.3 531321.8 468612.6 446891.8 538007.6 0 423438.3 414985.5 547030.8 844112.4 351597.4 396765.1 393644.7 467539.1 303432 418936.3 440973.6 296076.5 470.1949_182.1 C17376;C17485 OA-6129 E;Ignavine M-H2O-H;M+Na-2H Multiple NA;NA 470.1949 182.1 4;4 470.2582_167.5 0 94049 130658.7 166324 186481.1 356777.1 381263.3 213550.6 247970.8 0 307851.5 160714.4 112510.8 0 368629.4 313158.1 129020.4 230471 406365.4 169516.8 34495.5 679299.1 183376.6 117701.4 338760.7 167821.6 170724.3 39607.7 168674 298834.7 144820.5 220688.6 217746.5 26901.1 98985.9 187365.7 123401.1 309352.3 107129 119189.5 327347.5 202526.3 198353.8 159664 95394.3 0 377985 0 157769.8 133177.5 122305.9 127724 134428.3 174870.3 245400.4 240354.4 389990.3 344701.9 130651.2 78304.5 40143.7 301483.4 257898.7 622521.5 77545 326320.1 270128.4 134074.2 99516.3 128186.5 344044.6 0 0 0 186556.4 258025.7 11221.4 0 207601.3 267753.8 265382.6 207750 113768.1 274220.4 355273.7 267785.6 278599.3 101999.3 85803.1 63429.9 126463.3 196512 0 0 254286.7 215841.5 127290.3 137613.6 172623.8 134733 138986.6 197995.9 143572.4 121368.4 385475.5 337228.8 23477.2 36865.6 289888.8 334654.6 0 241818.5 152445.4 151946.2 280213.5 86144.3 139160 55139.8 34430.6 251138.4 410866.6 0 391148.9 169640.2 0 55865.7 232837.1 282856.4 181680.7 270398.2 54867 355927.5 299153.9 298766.6 0 268016.1 37210.1 0 259478.8 302446.8 26560.9 172785.7 430010 228941.9 95424.1 49322.2 221485 167428.2 133086.1 120889.5 185140.8 208317.6 265701.9 0 0 196010.8 177588.7 446558.5 299218.1 73619.6 79627 320382.7 324255.4 113423 124226.6 378902.8 138254.8 203732.3 97154.8 198947.4 92284.3 0 73245.9 216849.5 321321.2 277882.5 315165.9 41014.4 106922.6 62420 139545 179353.4 208729.6 446571.4 46793.8 123354 183856.1 42458.1 87051.7 176942.5 285221.9 166214.1 505692.6 0 157055.2 107183.1 383865.1 293136.7 185086.6 122468.5 185847.6 172764.1 125271.8 130658.7 192293.6 113860 249719 79329.5 210274.8 75232.8 0 0 161272.2 112526.6 425948.5 0 382592.7 310462 0 137782.1 379820 215415.1 134455.9 188825.1 78900.5 101545 49035.8 440953.1 299499.1 98309.3 307853.2 0 32263.5 296430.4 0 0 118258.8 193373.2 517626.2 83980.8 345681.9 248480.9 318167 173518.4 163117.6 141778.6 69088.8 470.2582_167.5 C15846 Isomigrastatin M-H2O-H Unique NA 470.2582 167.5 4 470.2773_192.4 211124.3 100872.2 88482 683083.7 97993.3 140546 0 70854 0 0 539056.3 87908.8 127975.9 719635.2 138676.4 62258.4 119108 0 0 92360.3 116514.2 592055.3 66370.7 498711 441662.7 0 382060.7 494723.2 370267.6 429542.7 511802.9 99389.8 869055.3 305891.7 197166.8 671808.5 623639.5 95039.5 89684.1 0 0 72582.9 73656.7 90514.7 0 427385.2 209246 0 0 0 0 758073.5 0 973919.9 123290.6 0 142693.8 391228.8 195252.4 0 190255.1 296647.5 131407.9 0 0 0 138764.8 1023483.3 0 123707.4 257410.2 0 0 0 611413.6 0 395857.7 130850.2 146973.8 593499.2 227450.2 342584.9 125626.9 408304.8 0 231646.3 125240.7 0 141909.2 155091.5 0 276392.4 137860.7 148531.5 171535 175969.6 164352.3 0 661774.3 0 1118372.7 0 0 463599.5 254191.2 156777.3 0 0 431298.3 57421.9 0 608064.7 0 113541.6 366484.9 0 322063.5 317265.5 233524.4 219531.1 67867.5 0 217806.7 212481.2 0 0 302217.2 117012.1 302168.2 262819.4 208301 260903.5 0 0 0 188344.1 292366 321993.8 282146.5 234396.7 244969.8 349348 221057.1 128746 0 0 837861.7 0 0 1036288.1 0 361350.5 305192.9 402442.9 350944.9 347368.4 485938.1 76651.3 329767 123982.7 199814.2 159001.8 259654.7 331051 353827.4 0 302539.3 536860.5 249915 743363.8 239985 213225.6 163757.5 520837.2 448241.9 7379.4 406416.3 185876 167816.7 25467.7 52748.3 577317.6 300636.8 521567.2 216388.3 575854.2 125962 290046.4 325788.4 484040.7 185630.9 84912.2 482208.5 248185.3 225815.2 115027.9 78792.5 226110.6 73707.9 387993 165553.9 225960.1 219962.2 314362.3 330175.5 321445.1 263694.2 0 142509.4 167115.7 0 163564.8 1215720.6 218336.8 250821.8 68342.5 422673.3 89036.3 0 207908.5 263966.3 235405.7 83463.1 229135.8 173861.1 124876.7 194010.6 392971.1 187727.1 0 96315.7 328437.4 185556.8 317000.9 315680.2 174700 1090383.6 354109.3 556781.2 0 155457.8 299596.2 198035.1 0 0 390574.9 243889.3 470.2773_192.4 C16889 Pahutoxin M+Cl Unique NA 470.2773 192.4 4 470.2879_59.2 1738199.8 4235900.3 3051447.2 3080005.7 918852.3 56774 5563293.4 1875715.3 1333721 575182.8 2086402.1 934590.5 0 0 292676.4 1036331.5 614049.4 226835.5 679749.2 0 414569.7 8077843.2 4886128.5 1462227.1 0 2954258.4 2896706.6 2973661.8 1081124.6 278239.7 1226220.7 940557.4 286856.2 1412088.7 0 80625 0 866430.9 10300283 0 1277756.7 0 0 463901.3 300377.5 792683.1 607705.5 0 921156.8 1763106.7 3014659.5 3016354.5 1835613.4 1904046.3 865032.7 0 70360.4 309806.6 1195619.6 0 1231376.1 3713611.9 67311.1 3484183.5 2553390.3 2905343 77529.6 1870566.3 0 484861.2 2667532.1 410254 2338093.1 0 1787675.1 2009216.6 3638723.1 3223209 0 0 0 3429161.2 0 321209 939492.9 2275437.5 0 3696527 693781.1 363075.2 8857225.7 0 1224873 570776.7 0 3382143.5 0 2435400.7 2359873.6 4048407.6 3449476.9 2058661.1 2128328.5 1846387.7 2632743.7 4125550.6 0 0 0 0 56826.7 6481637.2 0 924454.1 0 725779.1 0 4833142.7 2473492.2 0 3989670.5 1395475 0 2385811.5 0 0 1044320.7 987600.5 2420935.2 890900.3 1799210.9 2388592.8 0 6602382.8 0 3361705.6 2362456.5 0 5987827.1 836947.4 1682394.9 0 1834836.9 0 231265.9 0 2665469.3 2738228.6 3810028 1656640.8 1438060.2 1154356.1 14717714.9 385492.7 2041909.7 1458361.3 903428.6 1815911.6 1336845.1 333071.1 506880.2 600387.1 681217 720721.9 727207.2 300141.7 526773.2 349545.7 1786372.4 2830509.5 1126458.8 1852589.8 608432.4 1344011 1245266.7 537105.1 770117.3 619835.6 282338.4 431975.3 476852.3 0 634473 462301.2 2847157.8 763762 849706.3 726752 546623.6 1449801.4 1081279.6 985875 10600306.9 779488.2 451153.2 873350.2 1495104.2 1079806.7 1713720.4 5636535 3803200.1 3727174.8 1461341.5 2691855.6 2183655.2 4849625.4 2597454.4 0 1171916.5 1694513.9 0 147933.4 1023325.3 513468.8 0 421822.5 696053.7 586740.9 0 0 433377.9 0 2442097.6 2335638.6 403832.8 477595 1688281.7 707151.7 20536.8 0 0 0 1336309.5 0 528499.5 0 2221350.4 589643.8 656976.6 0 2118061.1 0 2110554.2 3623053.4 3412762.8 6053917.1 3100067.4 470.2879_59.2 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+Na-2H;M+Na-2H Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 470.2879 59.2 2;2 470.2881_183.4 460457.9 130375.1 330019.9 147683.3 282057.9 197475 364990.5 218716.5 115004.1 424658.9 56352.2 230751.6 199812.7 264286.9 408244.3 165021.3 285095.8 522904.7 138865.1 130081.5 158921.4 266558.4 145891.9 129758.2 160527.4 132890.3 131664.9 202194.4 561038.3 132216.2 546607.1 171954.3 165172 254974.4 155970.9 418776.3 173982.7 286607.9 161766.7 301840.2 388295.7 145149.6 330760.4 566906.8 405615.5 541566.8 252071.4 263347.9 488992.6 585936.7 226282.2 98124.2 198691.8 107077.5 293785.9 249393.2 269206 318756 274392 436193.5 150332.2 270623.1 412012 1130511.4 329900.8 265069.4 165870.5 213817.8 138350.4 178673.1 381918.9 328616.1 307897.3 0 203311.4 319311.8 218391.9 324038.3 265685.7 349959.1 124048.6 238129.1 233786.4 163746 294786.7 192409 134427.8 309015.3 231635.1 346525.7 360246.9 328179 303921.3 311203.1 253350.2 231302.7 184734.9 440002.4 283712.8 303184.7 262784.3 502868.4 527549 244016.4 92958.3 309442.2 356643.2 255114.6 35799.4 218797.6 211269.4 140088.2 0 137881.9 368853.8 225649.5 203941.4 222731.4 372740.2 173601.4 221897.2 612501.9 61184.4 520533.5 209090.1 0 131302.9 133864.6 369671.6 288098.9 147145.9 499840.8 84104.8 371286.8 190830.4 286345.4 353753.3 82821.4 359301.3 312108 269998.7 331160.5 157955.9 161562.5 287105.3 472486.5 562029.6 401465.7 546982.6 289553.2 478517.1 440556.6 294641 74495.7 595440 166223.5 361409.7 146698.3 402559 91919.7 194863.9 141195.9 115303.1 304386.9 463046.7 149888.2 165004.3 215893.3 695733.9 216876.4 243161.8 410611.7 432714.1 571897.8 549247 315422.4 154730.3 150061.6 163514.8 166162.1 102360.8 0 240793.2 282762.8 150323.1 251550.4 325053.3 64420.2 303133.3 169064.7 298199.5 230595.5 245614.3 241667.3 280562 227231.8 245621.4 233339.4 470078.4 279611 376187.1 498700.2 341385 429737.8 257537.9 308300 215633.3 215899.3 310944.3 360604.4 51741.9 69038.4 273100 233300.9 156162.5 193886.4 325874 239161.2 84372.9 0 348523.5 88562.8 540530.7 397367.4 185159.2 249157.7 267802.6 267963.8 156461.4 0 169707.7 0 246995.4 141368.3 384493.9 0 80941.2 201927.7 333578.8 0 360688.8 138594.7 132045.2 615058.9 690280.6 465911.8 179660.4 470.2881_183.4 C13806;C15687;C20052 Philanthotoxin 343;Borrelidin;Philanthotoxin M+Cl;M-H2O-H;M+Cl Multiple NA;NA;NA 470.2881 183.4 4;4;4 470.3481_271.4 3106057.9 3330133.2 2012370 1870422.1 3658501.9 2879744.7 3182105.4 1580809.8 3266549.3 2072132.1 1726803.4 2420657.9 1676123.8 1360270.7 2070863.7 1596606.1 1975323.5 4796558.6 5605627.4 2642856.3 4017351.1 3780906.5 2587712.1 2617369 1909396.8 1695421.3 1626240.7 7021402.2 3705097.6 789976 1584282.5 1272259 2037502.6 4498746 2850892.2 1765727.5 2175098.2 1077883.1 4014302.2 3768887 2587270.5 2631911.4 1986651.4 2486166.7 6444972.7 3085560.6 1180809.5 3413558.1 1220409 1272906.1 3077398.8 3802058.5 1975154.3 1918654.7 3239191.9 2645363.3 2605965.7 2471855.4 1476637.1 2686601 1534161.1 2864768.2 1688992.7 3265381.1 2598296.3 3930814.7 1428369.6 3352827.1 1046784.1 2904501.4 730543.3 4074097 3936731 4732505.3 1916456.8 2685783.6 3078981.8 4276168.5 4505365.2 376663.2 2766389.6 2430693.3 672344.9 897421.4 3362240.1 2055547.4 1415173.6 2759427.4 4570310.6 5334819.8 1600176 1382964.9 2691398.2 5058954.3 824201.6 3955476.7 2008023 2230154.8 342149 2327138.3 4110514.8 1725492.5 2104901.4 3262653.1 2216455.3 6185535.9 3628658.1 5566327.3 1069023 4260131.7 3431577.5 2277503.2 3660823.1 2379640.7 2953919.7 2042590.7 2276279.5 3538480.2 2535095.6 2967285.4 1853722.1 2314269.3 3348921.7 1884843.8 2572955.9 5438094.3 3038707.7 1429821.5 1610809.5 3286278.1 4149652.7 3286117.2 917428.1 2809010.9 974839.3 1414121.8 162796.3 0 2086638.9 3699426.3 1379959.9 2367284.5 826017.9 615638 975736.8 3223603.3 1319978 1338031.4 2668555.3 4250715.2 1709748.6 1092105.5 2746827.7 1879839.3 6070597.3 1524080.7 3428817.9 2847867 2673310.3 3268029 4111137.5 1524992.5 2317300 2695165.4 4795724.1 6856375.3 2572512.6 961306.9 849416.3 1900099.4 951871 2005748.7 3009090.1 2000568.5 1447873 2625043 2511451.4 2571026.4 3296191.2 2541220.1 1351859.3 3224131.7 919027.8 3843228.1 3051242 1015310.6 4657246.5 3646309.6 2801331.2 1436691.5 1102911 933815.5 3543373.1 3114184.6 3520977.1 2012206.4 2286928.2 1308776.7 2023573.3 2872808 2471683.7 2513950.9 3465059.9 1011734.8 2308279.1 3691395.4 2709917.6 1793323 3664259 2728192.9 2777249.9 2949404.9 4070551.1 2323781.7 1907999.6 2841790.7 5818028.3 6500696.6 1048810.7 2008941 3482572.4 2917391.3 2140869.5 2411327.2 1147960.1 2393634.4 3875644.4 1590389 1040862.3 4452640.9 3937113.6 4818931.3 1301475.2 846758.6 0 1680156.8 0 1748393.3 3201055.3 1135636.7 1514410.3 1952947.1 1808723.9 1463638.1 1593192.4 2624348.5 1286809 470.3481_271.4 - - - - - 470.3481 271.4 4 470.4218_32.2 972019.9 0 0 186132.5 0 3360296.4 1426917.8 1109875.9 983333.3 1442465.3 974505.9 2112516.3 1407542.1 1078167.1 2236410.3 1757831.5 848426.1 1682296.7 992012.2 1030048 800247.9 1621391.9 2046032.7 1727885.6 1148747.5 0 4034480.5 784245.1 0 1395000.9 1170690.1 1233473.7 1598431.1 912891.5 1543209.9 1630962.7 1565288.1 2528783.2 1102545.7 1333792.9 2339605.1 1406719 1853990.1 1609398.2 1119587.2 1375493.9 948188.2 683939.2 2235512.2 1681666.2 0 0 0 0 2225274 1767635.6 2316565.9 1614483.2 467069.5 1689748.3 1411223.7 1036977.6 864439.8 693857.5 0 1197249.8 0 878210 3251151.4 1088932.4 1315397.5 2119974.6 1559905.6 2174121 0 0 2296886.2 1513451.2 1561068 1241470.8 1491763.6 3088653.7 843461.9 907181.5 1141460.6 1018681.2 1534385.4 1117015.6 1002056.6 1195643.9 1156607.6 1860939.7 753989.6 1394723.8 3516458.7 725187.5 1879308.4 0 1447849.8 0 0 0 0 1160628.1 0 3210814.7 597800.1 1902645.7 1868257.5 1056862.6 0 1292831.8 1589791.4 1516604.5 795137.1 1388138.8 1117893.8 1735829.1 1119729.9 2508873.3 1444938.7 1011383.7 1790651.9 0 935916.7 2057596 882057.1 1453498.8 1630942.6 1220832.9 996931.2 1132417.1 1086007.4 870077 1179676.2 1635275.1 1056795.7 0 3865410 1567171.6 1632097.9 1555956.4 1135027 1636835.1 1539783.8 1192360.4 0 0 0 537814.3 3799245.8 593453.9 1573617.9 1065224.7 431332.7 2749261.3 1526401.3 1074051.6 1584422.9 747119.3 2323230.4 1737695.8 1818629.6 2393225.9 1860148.5 0 2128083.8 1678959 1556300.7 1449528.7 1454503.8 1265733.1 1355195.9 2890386.1 478825.4 2131417.4 2161587 1375428.9 1433403.7 1154822.2 2064338 1204949.5 2223513.6 1553860.8 987560.5 1274640.1 951952.4 1963428.3 687443.1 1406706.6 1468146.5 858091.8 946539.4 674819.2 858501.7 1579073.2 0 1227852.5 0 0 0 0 1569057.2 1490054.8 1286557.9 1484908 1992141.5 561786.2 1440676.1 1898835.6 1332827.9 997827 5085226.3 1236332.4 984301.1 1962866.5 1192445.9 1179561.7 987993.3 1536086.8 1587183.6 938394.9 0 0 1006638.4 989778.8 1369152.3 2085335.4 1289664.2 637666.3 1158916.2 1754155.7 1733127.4 1493203.8 0 1580178.1 1800174.9 1738334.9 1460475.7 1117631.4 1722580.6 1508302.3 1950265.8 1600067.2 847232.3 738205.5 1641706.7 470.4218_32.2 - - - - - 470.4218 32.2 4 470.6581_21.5 0 0 0 0 0 943601.3 0 728247.5 1034350.7 0 1062571.4 1303684.4 884992.5 1655265.1 548916.4 1436995.6 0 0 1272015 0 1121815 0 1225553.5 992726.2 1125544.2 0 0 0 1850036.6 356540.8 641210.6 999718 712617.5 722247 1321596.8 960842 0 0 816056.8 672834.2 3098389.4 678867.8 0 0 2272828.3 0 0 731562.7 0 0 0 0 0 0 1430454.3 0 927853 729347.7 0 0 719339 0 0 0 0 0 1460112.3 0 0 0 850185.9 619603.5 1367652.1 1572931.2 0 0 0 0 0 1029827.9 2373578.3 0 842478.3 0 786848.9 0 607709.6 0 2821513.1 413137.2 0 741424.9 0 0 0 0 0 0 0 0 0 0 0 1299582.6 0 0 1215226.1 432305.8 0 941391.5 0 0 0 0 1443313.8 711265.3 1274961.1 0 0 1351768.4 0 0 0 0 1383888 1295161.6 765766.6 0 0 1026258.4 0 0 0 516707 1228979.6 0 1383149.6 0 1938511.6 0 695765 1945632.9 158244 613110.2 0 0 0 0 0 0 0 0 324219.7 461163.5 0 1188036.7 815498 557688.3 891311.6 763036.7 1946717.4 1517799.2 0 1086200.9 748414.3 1372969.4 934869.9 1281852.3 979859.1 0 0 0 899993.1 0 0 1604312.9 2501099.2 1702912.5 828294.4 0 0 597693.8 836709.9 2890753.7 490049.3 1710448.1 0 836068.8 1063745.5 886964.4 0 0 1379001.4 860514.5 639035 0 0 0 0 0 0 0 0 659497.3 0 0 943180.6 0 0 0 1077960.4 888313.8 0 3098999.6 852651 0 2423817.6 0 0 942198.4 912047.7 790713.6 0 0 0 816003.7 0 0 930282.3 0 1638564.7 0 935889.6 0 0 868340.2 0 0 668010.6 748722.4 0 905499.9 1125588.9 0 0 0 2100158.6 470.6581_21.5 - - - - - 470.6581 21.5 4 470.675_22.3 1492192.1 4902135.6 6822868.4 6865922.7 769683.2 1369477.2 0 1031006.5 1977628.1 0 2174610.5 1447440 859395.1 798024.7 1842091.2 2272113.4 1540763.2 1856073.1 3171768.1 1942951 1906226.9 1038730 3250568.4 1662473.7 1385509.7 7666266.3 6829135.8 2031840.8 1688979.3 1629713.5 1141101.1 1369523.6 1621804.1 1108654.3 2243033.4 983429.2 2167060.7 3487216.4 1249559.9 924425.2 1579092.6 1310987.2 1613390.7 0 0 884989.6 1106591.9 1106292.8 7147252 5844199.4 4347834.4 5480578.4 7124988.9 7175384.8 1375883.7 1277624.8 1017867.9 1880322.8 1523834.5 1374484.4 2750147.9 867732.1 1473675.6 812941.2 1058646.3 1971167.7 908580.4 1066104.2 1898471.4 2204407.8 1550396.3 1791463.7 2087200.8 1818842.4 6830619.6 6419581.1 2232190.8 1403527.1 0 2326817.1 1501342.1 1463010 1590077.8 0 1190304.2 1927699.8 1599431.8 882640.3 1413936 2354104 1278974.5 906107.5 4976239.3 1260491.2 1414136.5 1399936.4 1178204.9 6264207.8 7177496.1 4210720.6 4819606.8 5694320.9 5491067.2 0 1035535.7 893629 2873107.3 2185568.9 1934280.3 2046322.2 1632595.3 916583.2 2790601.6 513711.9 4297489.7 523095.3 894895.2 1982016.3 1340047.5 722787.6 0 2200158 1924932.7 6772610.9 3896119.2 1806641.1 3630635.5 1077884.5 0 2119609.9 2914843.4 1356712.4 1510373.4 1507595.2 832023.6 1499707.2 1290633.3 0 611631.6 1202758.7 922459.1 2579820.6 1533207.6 0 1981972.3 2047786.8 7334645.6 8879476.2 5583155.7 3624504.2 6397514.3 3772778.7 1719709.4 1302425.7 2476835.4 2555637.4 1813553.1 1961750 3364808.4 2219991.3 1124081 1819221.2 1756886.2 1789561.4 2104935 3340398 949417.1 1513843.5 4659204.7 1851450.5 848179.2 925657.2 2143672.6 7469195.1 5453394.4 1780845.6 3295570.2 823117.8 1085706.2 1700193.1 1889478.5 2263034.9 1346290.7 710404.9 963180.4 1048283.6 0 1498059 1160613.5 1247278.6 1270589.2 1031440.9 1190842.6 2006991.5 729826.2 1173137.3 8407473.3 8781022.4 4269637.2 4433790.5 6331133 5498417.6 1601276.8 1276637.5 0 0 1060970 0 230426.7 1582644.3 522104.6 1338887.2 5529873.2 0 882364.7 555277.2 988833.2 0 3408640.4 1236631.1 959723.5 1547970.2 6567326.1 5396881.7 899528.9 1936747.6 1772993.3 0 2224187.3 0 629533.4 2690094.8 0 0 0 1486106.8 2302063.4 0 1120607.5 970547.3 1726241.6 2424230.2 1677352.6 5413611.1 5492636.3 5008511.1 977832.7 470.675_22.3 - - - - - 470.675 22.3 4 470.6866_34.2 2336982.1 0 0 0 1872881 2724672.6 4149570.9 1967991.1 1897557.3 5057714.3 3821470.3 2024204.9 2141789.3 1447203.2 2244917.3 1892498.8 2220406 6578431.5 2958770 2838597.2 4045230.2 1990316.3 1945603.5 3236673.7 3677098.6 0 0 0 2716102.8 3627190.7 2093172.9 3033067.6 4451495.4 1983294.3 6114066.7 2178876.9 4972567.5 2469450.9 1447426.6 2777388 2821925.1 1556537.2 2873099 3161102.1 2851525 2786764.3 2305870.2 1492611.6 0 0 0 0 0 0 1328073.5 1935289.1 1928224.3 2889031.8 3892726.4 2242820.7 4282341.5 5770514.5 2510618.3 1549499.5 3352077.7 4527490.4 2907821.3 3550535.6 4321136.9 3283536.7 2266624.1 2085387.4 2375397.4 2461455 0 0 4694685.3 4309352.3 5158336.1 3230998.8 4751880.3 3140688.4 5493730.3 1501854.8 1568040 2189850 2420679.3 3205978 3258301.2 2004997.4 2621044.5 1424062.2 0 1419237.6 1850408.6 2154664.7 3554930.2 0 0 0 0 0 0 4695365.1 3305284.3 2236390.9 4383600.7 3019785.3 3466777.4 3169612.3 5842135.3 1837836.3 3021091.7 2282962.4 3237836.7 2619183.4 4136211.7 2627262.8 2234673.5 4547623.3 2019975.1 4577047.2 3501196 0 2743567.9 1857438.5 4804394.3 2075887.9 2060130.1 2891854.2 2794912.3 2190316.7 4714619.7 2288130.8 1883228.4 2098468 2125827.6 3240526.9 2451963.6 2234004 1853939.2 2014908.1 1717641.6 1725967.1 2712934.1 6558851.1 0 0 0 0 0 0 2968207.4 1872908 6384434.1 2720724.9 2027346.3 1666687.5 0 3534646.6 1844519 1700437.9 2963921 3057346.5 5531012.2 5689745.3 2129476.5 4342292.6 4919092.2 3747025.2 2726310.9 2332516.2 2767858.5 0 0 2787456.3 3994271.6 2548544.1 2155016.7 2511373.4 2871209.6 1871330.3 1802673.7 2054163.4 2025299.2 2076964 4774630.1 1240671.2 3572402.7 2286323.4 2396322.5 2573754.7 1385998.3 2694339.8 3007024.8 2057795.4 0 0 0 0 0 0 2930848.2 2343350.5 4562932.4 3580275.4 1627443.1 4817254.4 5079435.8 3353792 2497910.2 3113785.4 3918340 2335815.2 3436849.6 3399232.5 2356797.1 1744325.9 2711080.8 5025814.4 1990026.1 2089880.1 0 0 2652176.2 2311342.9 2435805 2809880.2 2105608.8 7063422.7 2055374.3 0 3762083 2116981.1 0 4012072.7 1582160.3 2191548.1 1565893.8 2199297.9 2537690.5 1980723.2 1537672 0 0 0 1642167.3 470.6866_34.2 - - - - - 470.6866 34.2 4 470.766_22.7 16535838 3031724 8775681.2 9918177.8 17401454.2 19029616.7 21446563 17616119.1 20136796.8 16929578 23248832.9 21778563 22460260.9 19291332.1 22391179 20503721.9 20666081.8 17825656.6 22381506.7 20923518.4 23425732.7 19837119 19128368.3 24089114.7 23064879.2 8479694.3 10021577.1 15147393.4 21450714.9 21984623.1 20676616.2 19088200.7 23849337.2 20057823.3 23078954.4 21928728 20978501.5 21889517.2 18233936.9 16119418.2 24104138.2 16844789.7 20862373.2 17114994.2 16383940.6 18578877.3 19343106.9 15785574.7 9374094.5 7980573.4 1445385.5 3898814.9 10063237.9 8439960.7 21338746.8 25228391.6 18476065.1 22361262.5 20740321.8 19647938.8 16579254.8 20778566.9 18433006.4 19681743.7 20577680.1 24918330.4 21496208.3 21376406.9 23978109.2 22765334.4 19973596.1 20331299.9 20861668.4 25278542.5 8296547.9 9061823.6 22426317.5 22815955.3 21368930.7 20861166.2 22881449.9 19999034.8 23038418.9 18363931.1 13053669.5 15450630.5 18144790.4 21160943.4 16715633.1 14768082.5 21519303.8 17024241.3 15193319.8 18032248.3 17023247.9 20644956.2 18664939.2 9509076.8 8744581.1 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258970.7 342300.4 579485.6 414597.5 5547.5 250959.4 397477 348927.9 0 91304 0 381132.2 435671.1 335522.1 378247 397763.9 233676.7 420083.5 353291 120800.8 0 190921.6 0 0 0 0 128929.5 0 379307.3 227435.1 294389.4 0 215657.8 459960 747948.9 240428.9 249745.5 269854.8 296476.8 376629.9 0 200661 0 377070.8 153763.6 175335.2 353382.9 0 119680.2 0 255398 77831.8 0 202923.6 452564.5 148480.5 236970.9 0 0 0 149431.5 0 460448.7 122492.1 226052.7 221161.5 0 0 224950.2 0 0 166674.8 133659.3 470.832_149.2 - - - - - 470.832 149.2 4 470.8422_46.2 0 0 0 0 111822.2 211829.6 113527.5 270434.3 225194 0 200339.9 194371.2 107778.2 232848.3 245015.9 132078.9 415340.8 144708.1 101758.9 173628.1 150469.5 235373 0 230332.6 155029.8 20827.6 288520.4 79654.3 173931.8 215911.5 125747.1 133935.4 0 175542.6 316059 88446.5 131316.3 254730.6 382049.9 170180 302331.8 0 0 0 0 164402.7 209638.9 139213.1 0 0 0 0 0 0 0 0 181602.7 181077.2 304758.6 213890 0 0 178836.7 154978.6 225253.3 339343.3 196846.2 0 153667 106017.8 0 0 0 109007.7 0 0 0 135834.3 172650.6 158818.9 0 93830.4 369169.5 0 314537.5 151181.9 127595.8 265902.2 181662.8 95518.6 0 272705.3 52194.9 247722.9 0 213076.8 0 0 0 0 0 0 0 120310 315983.5 234455.8 0 246890.6 152873.6 309750.3 223437.4 205767.3 107239.9 229391.7 254111.8 67908.7 154054.7 229586.7 137459.3 147405.8 226958.9 233286.1 0 5253.8 0 150009.3 188177.4 0 171574.5 192582.8 259587 0 221206.2 0 0 0 115653.4 125550.7 0 139447.5 313296.4 426256.5 144594.8 0 0 235529.6 0 0 0 0 0 0 0 191352.8 159147.6 268360.3 202923.5 209620.4 0 124943.7 0 76440.2 110577.8 244595.3 260641.9 168043.5 0 0 0 206804.6 0 0 203568.1 0 0 453411.4 0 160730.6 0 0 118483 169854.5 0 0 0 0 0 193838.9 0 0 0 138156.9 71684.9 0 0 0 0 0 0 0 0 0 0 0 0 0 132227 0 0 0 0 0 0 0 0 223148.3 0 0 302523.4 0 0 0 0 0 0 0 0 0 0 0 141681.2 0 0 215981 106773.6 0 0 0 0 0 0 0 0 0 0 0 0 470.8422_46.2 - - - - - 470.8422 46.2 4 470.871_136.5 0 84159.2 55159.5 106342 218661.1 352576.2 342262.9 326902.7 241195 511947.8 288076.4 442373.7 601354.7 580507.3 436359.2 479091.9 366488.1 333701.4 238080.8 374297 436111 411532 443257.4 518777.3 239870.6 76861.4 60853.9 198238.2 306124.7 267989.3 326347.7 203445.3 269881.6 342723.2 393505 539658.4 342686.7 430763.1 392125.6 243621.2 121247.8 326956.2 298804.3 371192.9 296228.8 275367.2 233823 294696 163288.9 88922 106543.1 0 5099.4 0 355589.8 341358.7 310093.7 448811.3 310999.7 199969.4 193900.3 227073.5 423710.5 289745.4 464707.6 232413.3 375701.4 328663.3 208674.9 262715.6 422835.1 174429.9 300661.5 320116.9 0 0 355207.8 73971.2 193894.6 249401.2 188767.4 320015.5 413254.3 278285.5 402020.1 488081.1 338999.4 386340.5 314088.8 254378.7 186711.6 488722.5 366688.2 363670.8 600089.1 327580.6 303547.4 141364.9 104961.7 1066.1 89517 85699.2 84716.6 248455.7 245804.2 146204.8 98785.7 356223.3 361575 385797.7 241679.2 389281.2 329490.3 261222.6 340283.2 277426.9 482287.3 337015.9 503761.4 379730.5 414647.2 411925.6 380415.4 186282.6 327211.7 435844.9 377108.6 323656.1 385918.9 438527.3 339396.1 276351.6 307024.6 123992.9 258406.9 246604.3 154112.7 683771.9 340946.7 287140.3 290084.9 399310.7 282095.6 350285.1 219612.2 174623.4 53281.8 94611.7 0 105018.1 50076.7 267468.1 217430.3 307069.1 488987.9 239781.4 331079.3 578745.9 263915.6 244845.3 302243.8 433355.1 417258.6 374232.5 337341.6 395883.9 406675.9 369854.8 261669.6 198893.1 339989.8 441790.7 497762.5 317339.7 112745.8 264561 261202.3 218110.4 278806.3 362385.2 336999.5 131631.2 200231.6 641311.1 328401.9 243274.7 435811.2 504498.2 234404.3 69481 94565.3 406572 236142.7 259308.1 215621.3 392181 0 0 38333.1 0 0 0 193825.7 370719.2 356663.6 209394.2 252984.3 0 0 0 222852.9 234198.1 0 0 0 134231.5 0 0 284799.3 0 0 0 0 0 0 0 0 238233.7 0 0 277001.5 0 0 0 591980 0 0 499098.1 275510.5 0 0 353649.9 0 0 0 0 0 470.871_136.5 - - - - - 470.871 136.5 4 470.9029_31.1 4694581.4 1528412.7 4758646.3 2570029.6 4757123.4 4311209.6 5142786.1 4691790.1 6376994.1 6149605.7 6875122.4 5538632.9 7281443.9 7341759.2 8260759.1 7857857.8 6412060 6243416.3 6271972.5 7441865.4 7335574 6366931.9 8452251.2 6248888.6 7568912.1 1249420.3 4469452.9 5230768.3 3569696.6 7173424.6 6730107 5721217.5 8061039.6 7658865.5 5421598.9 6959454.4 7588057.7 5103168.1 6766107.4 6919828.2 7720631.7 7496363.6 7385690.2 5509073.8 6183977.2 5099890.9 5112300.4 5117153.9 3436520.9 3357631.2 1635233.2 853800 0 0 6976454.4 7713867.8 5508327.9 5821783.8 6458119.3 6009724.9 5230269 6449598.3 4984539.1 6689677.6 4477523.5 4006358.3 5844894.5 7155862.2 3968729.7 6361622.2 5544201.7 7087555.9 7603042.5 6558113.7 945619.9 0 7206543.2 4241294 6314616.4 4827877.2 8081010.2 5861653.3 4506843.5 6950473.3 5838408.6 6008764.2 8094021.2 6747198.7 6909784.9 7893754.6 6650128.6 7633289.5 6268561.7 6839492.1 7370789.7 6007507.4 5991518.2 3248069.3 3071624.1 1422843.4 1372606 3344531.4 3163798.3 5660598.2 3003456.7 6312563.4 4830911.8 5667104.4 6636848.4 4960179.1 6179168.4 6161054.1 7604955 7419479.7 4555347.7 6875651 7120592.1 7117986.9 6680631.3 7417653.3 6999282.5 5933167.3 7300884.9 929651.2 5537042.8 7457454 4038302.8 6440575.5 7126994 5829665.8 7691567.8 5827715.3 6709810.8 6028042.6 6690195.4 7995259.4 7238489 0 5935862.7 5771912.5 7641986.8 6208742.6 5599549.3 7510346.7 7180258 6551245.6 3583858.6 2514395.4 1982865.9 2175063.3 1015283 3592929.1 6600006.8 5345276.5 5492046.9 7553166.5 5771876.2 7138345.2 6803451.3 4361475.6 7184909 6737617.2 7840455.4 7159220.5 7675755.9 4924816.7 7300404.6 7107020.6 7305113.7 6846547.2 6944718.2 7457055.2 6906618 4469872.2 3575215.4 7505007.8 7208460.3 5433450.3 5653859.5 6907113.6 7641589.4 6625465.5 5898808.8 6227944.2 5309381.4 5671780.1 5525970.8 6987019.1 5779066.5 6856437.3 6615209.5 4547172.7 5875953.8 4963982.4 5770540.3 8376902.9 1362594.3 4225387.3 787952.9 1330468.1 2025459.8 4103095.4 7230863 6597103.2 6269667.1 6752019.8 7312462.4 6407729.8 6127579.2 6787988 6440541.4 6618131.3 4416608.1 4902109 5368815.4 6705661.3 6062718.1 6365154.8 5096027.9 6332810.5 7534889.4 6491003.1 2614664.6 1547245.7 7404838.3 5968845.7 6543180.3 5956030.4 7002730.7 4913035.5 5495412.4 6629571.2 8162717 6847673.4 0 6950765.2 6539142.6 6681344.9 6480621.8 7431586.4 6820478.4 6377574.8 8585009.4 3811513.2 2150165.6 2410079 7606012.3 470.9029_31.1 - - - - - 470.9029 31.1 4 470.9704_44.3 0 1262137.3 1368573.5 1356323.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101530.2 810665.1 0 0 0 0 0 0 0 0 367672.3 0 0 0 0 0 0 0 0 0 0 0 0 2414032.7 848073.4 1330481.9 1770326.5 1035270.5 1180102.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720837 2088039.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1138693.6 545068.1 1688078.9 1069738.2 849432 858645.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681598.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2071983.1 2459054.4 1957954.1 1831932.9 983324.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 765859.2 534323.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1997497.2 2110471.6 2147963.8 1821195.7 967286.1 856319.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 846047.8 951814.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292482 1106902.4 2738881.2 0 470.9704_44.3 - - - - - 470.9704 44.3 4 471.1582_36.3 0 0 0 0 0 0 0 0 1857936.2 589837.2 474267.8 1203775.4 454341 862360.7 1003840.3 0 517732.9 483492.6 1299079.7 148896.3 0 829581.4 0 992069.7 773411.3 0 0 314381 0 988907.3 629186.6 419497.9 1656097.4 0 2639176.3 1204644 1840137 0 1070494.3 1037631.7 1624114.9 1923014.2 0 498219.4 407933.2 1372221.1 0 694946.6 0 0 0 0 0 0 0 0 360205.3 1725230.4 0 2095035.1 0 0 0 1285556.8 0 1511792.8 0 0 0 0 1111486.6 0 0 0 0 0 344932.9 0 559830.7 0 1719327.5 0 1007362.7 0 146151.7 1102547.2 420385.8 618875.5 0 0 0 992669.2 0 0 0 898297.6 0 0 0 0 0 0 0 432759.9 0 404764.3 0 0 685844.6 742302.9 0 444023.9 0 505402.8 1301223.2 0 515666.8 0 486236.3 0 0 0 1333239.8 0 163424.4 0 2927490.5 735631.7 1470597.6 812441.6 0 1346158 1362093.9 1335852.9 0 1549233.2 0 0 0 1241091.9 1074696.3 0 0 901908.7 1330869.1 0 0 0 0 0 0 0 1483225 819003.3 1013723.9 0 373177.5 1072130.8 985657.8 0 1868258.7 1202352.9 0 1293723.2 1942418.5 679336 430628.8 456540.8 740816.1 347513.3 0 1468082.8 1129274.8 0 0 698415.9 0 0 0 0 1990348.4 425649.7 450493.3 0 1257673 502080.6 0 524158 0 0 665910.7 390095.5 2473071.8 1489113.4 1052967.5 431226.7 0 0 0 0 0 0 0 0 208646 0 564654.3 798867.5 1007789.6 0 0 0 0 0 0 0 646174.6 819888.1 0 466711 1110522.5 2587693.5 0 0 0 1475192.1 0 0 0 0 1179033.7 1228518.6 0 0 709512.2 0 675170.4 1836490.8 0 780992.6 0 631602.3 855523.7 0 0 0 0 471.1582_36.3 C18249;C18255 cis-45-Dihydroxy-45-dihydropyrene;cis-45-Dihydro-45-pyrenediol;trans-45-Dihydroxy-45-dihydropyrene;trans-45-Pyrenedihydrodiol 2M-H;2M-H Multiple NA;NA 471.1582 36.3 4;4 471.1978_182.9 0 0 0 0 107851.4 90036.7 189939 119080.6 135245.2 109328 412490 96639.5 93173.5 175453.9 141027.6 0 101207.8 145901.3 52033.4 189694.8 119670.1 111901.1 185576.5 85627.4 220309.6 0 0 165533.6 122526.7 132054.8 180033.1 115302.4 81534.3 121383.1 164405.8 94563.9 114973.7 98839.5 18019 103973.3 77192 0 56471.9 0 54249.1 53342.4 39803 32161.4 0 0 0 0 0 0 0 155593.6 127989.5 122658 123544.3 117303.2 0 86990.7 49923 0 165671.6 81997.9 78412.6 0 0 0 0 0 0 0 0 0 273080.8 98204.2 146063.4 167141.8 139932.6 109438.3 169009.2 76468.4 0 85024.7 99711.9 81136.1 108085.3 0 115299.1 129204.1 167710.6 0 0 93600.2 70719.9 0 0 0 0 0 0 82800.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109025.9 84811.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69224.7 0 0 0 126776.5 0 0 0 0 56097.8 0 0 0 0 0 0 0 0 0 89865 0 0 0 149194.3 0 0 0 0 0 0 0 0 0 0 88716 76561.4 21023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111080.1 0 0 90394.5 0 0 241160 0 0 0 0 0 0 0 0 0 31575.9 0 0 179393.2 0 25738.9 158031.7 0 0 207034.3 0 0 0 72804.7 142730.7 135334.6 0 0 0 0 0 0 0 0 55374.2 0 0 0 0 0 0 0 79976.1 0 0 0 0 0 0 0 0 0 0 471.1978_182.9 C02027;C08852 Deoxylimonate;Deoxylimonic acid;Bryophyllin A M-H;M-H Multiple NA;NA 471.1978 182.9 3;3 471.2414_47.8 1767452.2 1738754.2 1123511.7 1277981.7 795233.3 3006370.7 752514.3 937460.8 758465.2 0 917943.6 4501628.4 1018352.5 440701 3483529.5 4878131.8 746947.2 880138.8 3985165.1 1062893.2 1203609.9 832458.4 629452.7 6778385.8 461287 862505.3 769407.5 3799320.4 318114.8 783510.9 899967.8 1302343.7 774466.5 1126173 0 704579.6 6500695.5 438098.8 884707.7 1378881.5 735106.9 4539976.7 3247476.8 849527.4 0 3350666.8 4785545.7 541570.7 1094766.1 1286055 1885281.4 2220121 1207331.1 2178248.4 1200181.8 540189.7 0 59084.2 418494.2 4241230.1 415671.4 2981971.5 581312.4 1860316.5 593960.1 3851075.7 1143200.9 1943460.3 0 15929.1 2400695.4 878118.7 2169818.5 512628.9 986029.5 1213697.8 2647716.3 1707975.1 5725198.2 3338223.4 0 4521299.8 1372367.1 1982748.5 543118.2 1064897.5 212622 763062.3 7229343.4 493447.1 1101634.2 0 980502.8 0 1349604.7 5433018.4 2199233.5 1027043 378693.4 1193331.4 2132689.8 975749.8 764547.1 2573766 1321668.2 2026250.7 3563883.3 124990.9 1496624.5 5743283.8 569953.1 3578845 697901.7 787190 455263.2 0 3464576.8 1161927.1 544846.2 816197.2 1213173.9 1142348.2 688057.7 991811.4 637445.9 1265086.5 1746406.8 59463 289674.1 3662712 749009.7 2378201 7276500.1 4046880.2 269330.1 1612298.3 3594391.2 0 788183.6 1407017.1 262992.4 98744.5 1194170.7 2818181.6 0 2089152.5 2996109 2248569.5 3561490.5 1586964.2 863222.4 629477.2 0 1985645.2 8800796.1 1251853.2 367091.3 1980979.8 1976074.4 0 613105.6 2654212.6 1168180.2 292836.9 3354561.6 182273.9 4255857.3 936438.4 1932127.4 1167802.1 442607.7 462678.9 0 1308790.9 654662.4 1130098.3 1794672.4 366367.6 4623104.4 705050.8 1762529.2 338802.5 1840573.5 940086.5 3779148.4 1942500.2 0 407060.5 4402298.6 2670764.9 2621768.1 2221819.2 0 3510778.8 0 208580.4 1919043.2 2189399.5 877478.9 1304261.7 662860.3 729796.9 0 1367848.6 2403321.9 243623.2 3714142 3378922.6 1941426.6 9380363 3504804.6 3521490.2 3140918.6 0 1146246.2 665994.6 2775752 3130465.1 0 2676940.6 439480.2 3693687.3 523934.4 352217.7 1031505.6 3201973.2 852056.5 1151342.1 740191.6 804538.8 2918543.7 587109.8 292035.1 683498.4 0 509597.3 1971684.5 3077245.4 0 3155247.9 660868.5 0 410376.8 876455.1 738398.9 1156465.7 1583844.7 471.2414_47.8 - - - - - 471.2414 47.8 4 471.2597_236.3 182753.8 987837 858743.6 641298.1 198368.4 822974.1 0 146105.8 161784.1 348236 253583.7 124216.7 254867.2 160374.5 237546 179066.8 167201.4 141776.7 371546.4 855493.1 471310.9 167415.5 0 487730.3 212266.6 627908.8 1367519.4 341866.1 225512.6 940005.1 434361 459831.5 757473.3 436374.3 332822.1 661597.5 1247248.4 282003.4 337246.5 514278.8 0 1989503.4 1076469.9 468336.5 645831.1 469603.1 782820.5 349892.6 471048.1 614272.8 825852.8 1492915.8 827506.5 1289998.6 522597.9 0 141362.1 707605.7 219799.4 293055.9 598210.2 213047.3 101412.3 252735 351189.2 894038.7 295340 292150.1 208730.2 0 997315.8 328146.5 301116.4 555198.5 794273.1 1721193.7 140544.2 594364.1 526517.2 407614.9 504179.4 581275 422998.7 462034 88720.6 415070.5 547240.3 202687.8 492286 0 404226 0 430961.5 316035.8 190298.5 353792.5 1455171.6 834131.4 741529.9 645901.3 827493.3 1301802.1 320407.6 367476.9 397164.6 0 412102.2 379844 0 1417548 0 379382.2 0 213399.3 850220.7 166546.8 820083.4 472450.4 284405.1 293193.1 165126.4 620091.4 370219.9 738719.5 451184.3 0 629174 0 485065.5 768815 144634.9 1496712.8 1787021.7 644528.3 207437.3 298741 265564.8 0 240461.5 405075.5 363859.7 1095553 160203.6 105731.6 326795.6 329450.6 781793.7 358496.8 436547.8 662202.8 1751526.3 476692.9 179865.5 500220.9 872557.7 214717.9 0 851136.1 227812.8 353709.1 294578.5 398369.4 564235.6 184609.7 883377.6 1049119.8 328931.5 354426.2 234377.5 88106.7 266327 1584320.9 173702.6 657560.5 1565841.5 201660.8 563854.2 0 578543.2 0 251052.7 422956.7 297459.9 1124689.3 277029.5 398698.3 188284.4 243306.2 168584.6 514546.9 0 541257.2 304227.9 632578 354577.7 353543.4 658783.6 586152.6 797665.6 1203941.3 617193.6 746642 323931.2 350799.2 180139.9 269355.1 824253.4 254138.5 497966.2 0 124534.6 175092.6 906966.3 0 319676.6 0 1302137.8 813332.8 405473.7 0 885603.2 217334.5 566417 323039.1 0 153177.1 428540.4 36589 719853.9 0 288884.1 764124.7 0 379216.9 0 0 2248.9 558866 0 388251.7 0 317526 0 1522574.8 455460.6 1162410.3 333921.2 471.2597_236.3 C08792 Carnosifloside VI M-2H Unique NA 471.2597 236.3 4 471.2609_168.2 7333.5 12495.6 68546 40017 67735.6 248526.3 0 51260.1 162095 6215.1 121601.2 82346.4 0 0 62838.2 88359.7 21912.1 41687.6 154139.4 159988.4 3975.3 51066.4 56200.9 28293.9 187726.6 222477.9 0 73528.6 167008.5 105969.5 27148 11875.8 95102.7 53257.8 26843.7 68221.6 132650.6 296518 0 155018.7 57001.2 58032.4 21069.3 118697.8 4483.2 19172.9 74321.7 57934.7 24230.2 460185.1 76718.6 96617.6 23298.1 41631.2 131162.8 105155.5 46217.2 44873.8 94949.5 89942 294342.9 105024.9 33966.7 36943.3 12034.7 123972.4 284858 109208.7 7140 0 21613 0 2175.3 2002.6 85111 280144.3 21726.2 147290 60690.5 65694.1 13499 37724.1 24630.4 26111.1 20375.5 48776.4 35477.2 7177.6 20824.7 0 228799.2 0 3607.5 0 73601.2 110746.1 259473.9 415076.4 168569.9 87158.7 30111.1 350969 445989.2 23179.8 59420.6 68739.6 0 49709 54302.5 86892.8 0 93831.7 0 0 90575.4 121890.6 34273.9 113057.6 140981.2 0 75154 49234.7 116075.9 90116.2 31253 0 30044.1 67208.7 103359.9 160509.8 0 40091.8 11640.1 73385.7 0 15711.6 22241.6 0 44975.4 30070.4 3280.7 45616.3 55635.5 14530 90911.2 0 18486.2 308358.7 98938.7 54115.5 88751.8 146032.1 0 144347.8 96652.5 27376 0 36899.6 67767.4 0 0 488021.6 0 113068.5 23214.2 123860 20108.8 211458 19139.7 262816.3 0 47057.6 0 202606.9 41410.6 30813.4 40766.9 0 47718.4 0 21418.5 18026.5 45768 21766.2 127693.3 70928.6 9637.7 84032.7 9199.2 112593.2 34216.2 13941.8 36450 10858.9 15818.2 50785 147946.7 197941.1 161141.5 19049.2 19920.8 98619.9 311.9 0 11947 0 41426.2 119224.6 82317.1 0 176831.9 67152.7 92884.9 0 80981.5 0 39157.1 47405 227952.9 0 58358.9 29995 72659.6 108990.6 0 6585.4 0 82780.8 0 0 0 328634.6 0 0 0 0 76607.3 21517.9 0 75512.6 59551.9 0 66713.3 0 409573.3 23073.7 38138 471.2609_168.2 C08792 Carnosifloside VI M-2H Unique NA 471.2609 168.2 4 471.2922_59.5 378938.5 1076036.4 693506.4 746887.3 87047.9 0 1101681.2 403478.4 1387015.7 311403.4 477255.2 241847.3 0 0 0 242179.8 31684.2 32996.7 0 0 0 2224996.9 1277087.7 426375.3 0 578397.5 1666421.8 734379.8 291058.4 22508.4 200081.9 0 0 236581.5 0 0 0 317242.5 2637038.8 0 169465.1 0 0 0 85678.5 277381 0 0 316166.6 213690.4 657431.7 1391760.1 201642.9 77046.8 156488.4 0 0 0 261675.4 0 454953.9 1307310.2 215.9 861418.4 369843 860513.4 0 370999.8 0 0 983075 0 378251.7 0 0 312839.3 474164.8 703657.6 0 888586.5 0 740142.9 0 1574.1 93145.5 581790.5 0 803515.2 94741.5 0 2405968.6 0 245315.4 0 0 842772.2 0 0 1217351.6 507798 694001.3 326479.8 0 270220.5 473386.7 959981.9 0 0 0 0 0 1719655.6 0 30522.8 0 0 0 1132523.1 931439 0 1003535.4 0 0 438114.1 0 0 430497.6 0 489404.9 55570.2 289197.2 500482.3 0 1693191.1 0 691072 319620.1 0 1584401.9 71110.6 231698.6 0 38519.1 0 0 0 516384.3 471618.6 712053.4 391721.9 283187.9 182086.2 4048213.4 120883.7 794838.9 362921 226030.8 464377.4 305252 0 236646.8 0 0 142704.1 161607.9 0 132481.6 0 469188.9 765438.6 272715.5 361968.4 152998.1 273869.6 281906 113280.5 169888.5 174362.4 0 0 0 0 145995.8 99902.6 616442.8 192749.1 239313.5 271603.3 122652.7 363801.5 258079.7 226594.8 2968835.4 0 0 195843.3 312816.3 319044.2 427825.5 1348817 801494.9 0 428051 259680.7 517212 1149759.9 440274.1 0 76007.8 494871.4 0 0 570427.5 316088 106228.6 22471.7 220567.8 161977 0 0 80486.4 0 0 0 0 62798 0 71545 0 0 0 204765.5 0 0 0 0 589466.5 120779.9 0 0 565181.9 0 377769.4 0 593871.8 1421855.1 604412.7 471.2922_59.5 - - - - - 471.2922 59.5 4 471.3116_92.8 0 0 0 0 0 350063.9 0 0 0 0 0 633926.6 0 286912.1 0 351192 0 0 0 0 384456.9 613358 0 422937.9 370436.4 0 0 0 652180.3 0 0 0 0 0 340665.4 0 0 0 0 0 312551.2 542631.6 293692.4 0 0 389491.9 572460.9 0 0 0 0 0 0 0 0 0 0 0 0 164201.5 0 0 0 0 0 125300 0 0 0 0 0 700574.4 345437.7 305555.4 0 0 666575.1 630946.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200589.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151293.1 0 0 0 208900.2 0 0 2018787.2 0 0 0 0 0 0 123697.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156935 0 0 0 0 0 0 0 0 0 0 0 0 0 247230.4 0 0 0 0 0 0 2261328.8 159450.5 0 204696.8 0 0 0 0 134775.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29062.2 63754.8 94390.9 0 0 0 0 0 0 209314.8 0 0 0 0 0 0 0 0 0 1205228.5 0 1226580.9 0 0 0 0 441563.3 0 0 0 0 0 0 0 0 0 0 471.3116_92.8 C04722 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestanate M+Na-2H Unique InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N 471.3116 92.8 4 471.3318_186.9 588164 585243.3 463752.3 301462.5 66446.2 1321358.3 443115.9 230550.3 295042.9 422951.5 383283.6 76669.5 468550.2 113607.7 213097.2 108584.3 0 104184.9 837994.7 352353 146550.1 652260.5 444913.4 388672.3 2694030.6 491183.7 509111.7 685955.9 632846.8 466695.2 0 219496 1496921.7 117128.8 168607 1449214.9 98150.1 2475723.4 0 782426.8 185670.1 129877.2 295892.2 362075.4 378181.7 1569996.9 83568.3 131818.8 431018.1 416004 795529.5 545880.6 427349.6 407236.1 475526.3 2204083.4 161241.8 211948.7 515362.2 590562 151608.9 474503.5 2109797.1 486947 168467.2 732720.7 635452.9 483029.2 559801.6 468458.4 357655.2 91335.9 379336.2 2484293.8 439790.3 403571.6 85431.9 404365.2 172349.7 193582.8 338331.9 227761.2 304055.8 334146 451835.2 680730.7 434884.8 272297 647409.2 408571.7 952465.5 368155.3 766422.8 2703474.4 232376.7 181811.3 94714.1 386394.9 383863.3 595760.5 1232286.2 618837.2 717017.6 0 1216780.5 1091328.3 122076.2 129238.4 0 0 51689.6 924439.2 51824.5 611930.7 0 156576.1 0 490967.2 497259.2 102767 176997.5 436642.8 67939.3 735187 475654.5 781496.2 555472.2 102123.4 0 0 245974.6 1907941.9 281755.6 1088096.4 122122 1577080.1 102046.2 0 65996.1 0 507461.9 262036.3 263998.8 131122.5 802410.7 882362 790955.9 866974.5 975762.2 1273387.9 780110.7 677940.3 0 0 591257 338395.6 0 433962.1 282928.2 1081918.8 815094.8 363122.2 36179.7 139065.8 0 1463083 458852.7 1570034.3 12867.9 39341.2 95876.2 296940.8 735729.3 539095.4 734675.5 0 4991.4 1152765.5 0 204907.3 62565.3 855947 1512052.3 0 0 405943.2 1653368.7 636596.1 0 379653.8 152144.2 403286.3 469757.4 0 0 212562.5 1027444.6 568138.5 1183826.5 801038.9 626438.5 636506.8 102390.2 684058.5 1569038.1 39961.4 0 0 138276.1 0 820708.6 1023571.2 1899211.1 0 86310.4 0 72363.9 0 615503 1379952.9 215947.6 0 536864 397766.8 480949.3 595218.6 0 457325.2 173233.6 209916.4 0 253686.8 839559.6 165746.2 0 0 1608677.9 918506.8 180446 60566.7 522429.5 0 167478.2 608267.5 499817 899062.3 800362.4 471.3318_186.9 - - - - - 471.3318 186.9 4 471.3479_227.8 493315.1 1294327.6 1142088.9 451082.9 1379339.4 3007951.6 4579326.8 1631658.8 6370210.5 3573491.6 742925.3 1785720.4 717254.1 256704 2091684.4 3504254.7 528584.2 664783.5 1101579.4 1762563.5 985013.7 1555184 2618782.2 663808.5 2296561.8 599079.4 267249.4 1577386.8 1932424.3 1290430.4 584837.9 799415.4 3211718.2 2005096 431996.3 1795353.2 556047.3 1448166.2 344707.3 1883735.4 3476785.1 3470733.1 2468086.5 0 2480744 2168258.7 4432300 286933.7 958561.5 0 409857.2 0 727025.9 467834.3 303055 1764726.5 1032530.1 901656.6 2080859.9 1594758.3 934899.8 2527600.9 1658341.2 386355.5 768009.7 4304179 5610159.5 2268471.7 2180458 275509.1 1823775.1 832580.8 583350.6 3408020 904738.7 1252059.7 743484.7 1733624 3613834.2 1634121.9 2582480.8 1938802.2 751427 1439868.4 159603.6 6461238.8 373475 810599.4 1124662.2 634238.9 1871521.7 1927573 1569373 3632883.9 2004492.8 2779995.3 2570078.5 302333.6 619251 902247.3 731369.3 797100.6 788047.1 2491760 2432339.2 2572219.3 330375.3 1282475.5 593694.6 2659245.2 154846.7 2115536.9 106205.3 274150.6 1129447.4 100120.5 3560635.6 822548 1643405.7 3625573.1 792670.7 1481038.9 1750740.1 1664805.6 3820280 3288524.5 1618785.6 1697633.7 1555047.7 2059751.6 780463.1 6473133.8 1420710.9 2799745.9 285840 5082265.1 509576.8 0 3425349.8 1276039.5 1412760.6 448836.1 939846.1 548010.4 2597477.9 2415520.2 623447.6 654963.1 0 1087611.8 1257501.5 957501.1 3437478.4 0 6627965.1 880102 679306 1982133 1365902.2 740816.7 1856347.3 1101257.7 984297.2 2493720.2 715289.4 4649837.7 2179532.8 969954.5 1486179.2 530611.3 1301121.5 4640625 2209746.1 1290967.7 1581639.4 855175.9 908733.6 1160496.4 475088.7 879043.5 1284920.6 1796514.7 922991.3 959542.4 1516357.1 1003021.6 1941281.6 5069518.2 404604.2 1080036 1682786.3 678770.3 5385150.3 1106346.7 984137.6 1240777.6 888002.8 1561144.7 0 0 652308.7 121501.3 1381446.5 4049786.9 3347851.8 1727549.9 2816454.1 812186.8 4216714.9 1107364.2 754979.8 465081.7 3850329.3 2175876.2 2545399.8 384413.2 5098962.4 1167529.1 320891.7 2733663.3 3287029.6 2552788.2 597554.2 338540 3223605.7 1952025 0 2274343.1 0 1375189.6 441874.7 1921772.2 261369 0 0 1352871.1 3014934.7 2104855.7 1193520.8 374842.1 1078061.5 2530189.2 2215616.1 276175.1 0 0 90734.7 471.3479_227.8 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 471.3479 227.8 2;2;2 471.4203_32.3 0 0 282924.3 5339983 448897.4 0 1609325.8 1324602.4 641487.3 1589870.3 1022383.4 880069.7 1282467.8 1266023.4 1601351.4 1375600.4 1686749.5 0 1279892.4 1137882.4 718759 706240.6 1698274 773869.4 776980 666451.9 0 1615071.6 1886209 1128017.3 1151208.1 1025517.2 1429055.9 1039619.8 1322620.3 1499059.8 1382339.9 731022.8 1558325.3 1409064.4 1647960.9 1234717.6 1717238.7 1279802.6 1092420.3 1657984.7 4001232.2 1006831.7 2968252.3 3210196.1 0 0 0 0 948607.2 1207081.4 975697.2 1901064.2 2816847.6 1362353.8 6160745.8 1077265.8 1491864 1729800.7 711061.4 1660207.6 1673612.5 3020565.3 436773.9 2164952 1241383.3 1196592.9 1105427.7 1351720.9 0 0 900473 949432.6 727817.6 1348999 992779 0 1208728 1001180 787942.9 1819567.1 1022181.4 1099297.2 842707.9 1008956.4 1877032.9 1388028.3 1465096.7 1605544 2016077.2 932790.2 1837344.1 0 0 0 0 0 0 737757.8 1212777.1 201576.8 929522.8 1459729.5 358388.2 4810100.2 2700251.7 1144616.1 1510261.7 1910864.6 0 1231585 0 2246843.6 1122278.6 2124162 1552162.2 519058.7 1421715.4 0 1155960.8 1764109.3 0 1654403.8 1322345.6 408972.1 1443169.7 737208.8 759517.4 1454764.7 1709257.3 1596907 1604186.1 0 0 1082811.2 1245727.4 1755041.2 1342851.5 1873995.2 1059603.7 249265 1838987.6 0 0 0 0 853085.1 1125647.4 655429.6 6325532.9 2217350.3 1623236.5 1300544.1 1460466.9 1473302.1 1765938.7 1165321.3 1988341.8 2232708.5 2467907.6 570466 1611699.1 777075 1164088.9 1362668 1742669.2 1059676.6 1509976.5 970390.9 225344.8 1747092.6 1494930 886412 1022996 1785850 1859175.6 1305457.7 849758.8 1671388.4 1215095.9 1084581.4 464650.6 1604847.3 790250.9 1279476.2 1400739.9 883882.4 1075752.1 1070507.1 1740849.2 1820335.5 0 0 0 0 1713154.8 0 0 1537713.3 1693746.4 1090888.2 1162097.1 479122.3 1168060.4 1061399.1 2167175.6 2085523.3 2227449.2 1034485.3 5200436.5 942274.1 1233815.9 867158.3 566432.1 1548890 1548786 3880257.4 0 0 896893.7 825562.7 945312.9 619681.3 1123012.1 1772694 981663 1701143.9 1336112.1 1921714.4 0 1040293.4 1321457.6 1593674.6 796826.6 612400.1 992788.5 1098939.2 1783125 597076.9 0 0 1980449.6 471.4203_32.3 C20128 Bombykal;(ZE)-1012-Hexadecadienal 2M-H Unique NA 471.4203 32.3 4 471.6561_21.6 13167010.7 1721071.7 3549971.7 2031138.5 2800513.1 5377617.9 5089753.7 3056700.2 2717057.2 3185011.9 5232300.8 5550522.2 4429442.8 3456959.1 3832691.4 4646121.5 4612629.1 2835388 5563299.6 4864539.6 5457298.4 3419364.7 3507022.8 4356737.3 4423934.8 3130794.6 1897990 3528924.8 5321676.7 6371599.2 6185198.7 5824861.5 7103246 4521261.5 6606856.4 4319625.8 4586011.6 3952721 5632614.6 4632264.2 4635010.1 4380264.5 5256026.8 2774191.8 3240506.9 5387090.7 12546173.8 3229946.3 2010448.1 3102312.6 1766205.7 1445244.1 571615.6 1244640.8 3909934.9 3778945.2 4407813 5296986.9 8005852.3 5829421.7 4344373.7 2707714.5 4575348.7 2994820.1 3290403.2 4143335.4 10826545.7 4985020 4429358.6 3771503.1 3748834.8 3781314.1 4345950.4 5850139.3 0 536554.8 3651191.6 7633567 4682927 3779235.7 5573771.5 3647943.6 4688680.3 4310573.9 4919668.3 4212092.6 3536832.7 9360413.9 4733858.9 5448020 9695321.1 5783836.7 3653238.4 4146442.3 6369693.4 5350085.1 6329550 0 779426.9 2917013.5 4440997.3 0 6907868.1 5041305.4 3062773.2 2625883 3166558.5 2984428 3484062 4517288.9 3403769 6121316.6 6243575.4 5198692.1 2196412.4 6437064.3 3396545.3 3443301.5 5497387 4740239.7 5184650.4 4019298 5175672.7 2688291.9 8974479.8 3404271.2 3387680.1 7318335.1 5988858.6 7822638.6 3161466.8 3534862.3 3078946.2 6222422.8 12474175.9 6043183.3 5294437.1 0 4916452 5798353.2 4646515 5187030 4403399.7 4534260 3835863.5 3335907.5 4394147.2 263760.8 0 2709342.7 5193230.6 2013941.9 5108417.7 5975071.9 5648024.5 5443389.7 8526849.7 6629716.8 2503235.4 4307741.2 4033160.1 3437575.3 5421417.4 4331296.7 5486859.3 3819666.8 4807029.1 4487931 3745555.5 4585205.7 4197901.4 5959175.3 3870774.5 16040566.5 1799708.1 5009119.9 2922294.6 5692813.1 6223889.6 4613790.5 4398867.1 0 3672024.5 5215618.7 3957807.2 2375873.4 2868202.6 3387638.2 5394414 3782185.5 4697745.5 3236051.2 4291871.2 4247426 3648501 4902249.6 0 5941674 829720.1 0 0 0 1746833.4 4418201.1 6868007.2 7301559 1294523.2 5909513.7 3979008.2 6505599.6 4955362.9 4801275.3 3541003.1 6758043.3 4664703.7 3385108.4 2546123 7672038.1 2087261.3 2880028.8 6563514.2 2978385.9 4635594.8 0 5633880.1 5422313.9 2802252.5 3678575.6 3643693.9 1924137.6 4950122.8 7702439.9 4196642.9 4396039.6 0 4180819.5 1779993.3 5123167 4609865.8 4168852.5 10119243.6 6282850.6 8374818.6 6058901.8 154105.6 2335919.3 8281779.3 471.6561_21.6 - - - - - 471.6561 21.6 4 471.8758_174.6 77652.3 71691.6 83237.2 47468.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95446.6 49170.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92998.8 73258.5 50180.6 76311.3 48934.7 50596.1 0 139010.7 0 0 69316.9 0 62519.4 0 170769.5 0 59504.1 0 0 0 61262.9 0 0 0 0 0 73414.3 37175.4 47751 0 57051.4 0 0 0 0 0 0 0 0 0 57044.9 0 54583.5 72640.3 0 0 0 0 0 56449.4 61926.5 57522.6 111684.3 62412.9 12304.3 0 0 41423.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85504.1 0 111885.2 0 0 0 0 117377.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83539.1 64877 46691.9 57881.7 45778 66423.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48198.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69870.8 111005.9 72745.4 91204.9 61459.1 71137.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4949.5 23498.1 0 0 0 0 0 77872.2 0 110995.6 0 0 0 0 0 0 0 0 0 0 0 98161.5 79976.7 89290.3 67167.4 471.8758_174.6 - - - - - 471.8758 174.6 4 471.9012_31.7 946402.6 1307201.5 0 3193449.2 549479 719896.4 1295957.1 699127.9 1389480.1 697104.6 1402259.2 532687.9 1008363.3 1284300.3 1470932.6 1364905.8 1675064.5 993327.5 1893005.8 1320821.3 1055292.2 1925031.6 1693729.5 1238530.2 1014585.7 2536894.9 1068264.1 683336.4 0 1329984.4 986780.9 2071601.1 2420253.9 1246348.5 2841757 1238412.1 1538175 1235899.8 1378794.9 1433338.9 1641076.1 1312824.2 1622324.8 0 1488093.4 1188277.9 910267.6 1247744.2 1432911.5 1530943 0 0 0 0 782558.6 1194760.4 1433100.4 840232.3 1954275.9 1474296.1 3269081.1 829487.4 684805.9 2422591.6 752748.4 710725.4 2086731.8 1040726.2 1044080.5 1977096.5 2091000.9 1296914.6 679823.6 1359748.4 0 0 1086392.9 764351.9 1164609.9 2104354.2 1782329.7 1208924 0 1614772.9 1348192.6 1190371.7 1391922.2 1876180.3 1633056.1 1113201.6 1005589.1 1889087.8 1325178.1 1177330.8 1446535.8 977114.3 1187319.5 0 0 0 0 0 0 1615531.2 1887041.5 1238143 1954529.3 1491697.1 841694.2 1263135.4 735828.9 1503814.9 1400272.9 1616227.5 2283262.6 2257020.8 1984893.1 1880399.7 1275907.2 2129987.6 1199239.7 1855605 911764.5 39009.2 1459950.3 1609069.9 0 995331.9 1206932.9 1390507.4 1471630.5 639697.3 910439.8 1036959.8 1567534.5 873653.8 1024274.7 0 2278461.6 1142908 988031 1067281 1279204.8 845408.4 710465.3 2524922.3 0 0 0 8165.7 0 1340779 1289535.9 1480124.7 971751.9 2033404.1 1645499.6 863236.3 1225412.6 1200215.4 1481126.5 810825 1648772 1245735.4 2236556.6 2285591.1 2173155.6 864308.1 1244222.2 1970648.9 966340 1700878.5 3159146.3 0 0 1780103.7 1275025.6 1106965 1451748.7 1100957.3 1457300 2110001.6 561038.3 1860676.4 1347004.6 1387634.8 875852.3 1102029.1 942984.1 1349964.1 1486212.2 1087171 1102151.2 970569.8 1598599.8 1563837 676458.8 0 0 0 0 1745414 745209.8 1026459.4 964637.4 2010834.5 1491101.4 729248.4 742069.9 2098058.9 1337738.1 701535.9 1572438.7 709296.8 1792848.4 1909477.2 1209902.1 845099.1 910303 1021360.2 887849.8 1830353.1 0 0 1242281 1249007 1538015.1 0 1104653 869069.9 1439549.3 989676.8 2111778.9 1456445.7 0 1828681.2 1118443.7 1171506.1 2122659.8 1643559.8 1768844.1 2732516.9 1805258.9 0 317910 0 2032161.9 471.9012_31.7 - - - - - 471.9012 31.7 4 471.9379_26.1 1663518.8 405628.5 415855 407609.8 2672627.5 448926.7 2147767.2 1387690.3 2797575.7 1552582.6 2073187.8 1360094.2 3197206.3 2410879 3311444.9 3368199.3 1844668 1442857.7 1268565.2 2377461.2 1467783.3 2279462.8 3546211.3 1943692.6 1878717.1 414869.1 385432.7 1357533 444924.7 2896461.6 2982330.5 1532182.1 3216562.7 1930430.3 434863.9 2208954.4 2470933.9 1470113.6 2334704 2678075.7 2771416.9 2280513.4 2785076.3 2191208 2639207.1 1333521.9 1106122.2 1894989 387860.5 359546.1 1089472.8 0 2071365.3 2487304.6 2489319 3301386.1 1667571.6 755545.7 1742955.7 514041.7 548312.5 1986281.8 1692963.3 1645259 551820 1390347.4 752338.4 1775631.9 609724.4 595888.7 1193780.1 2997377.5 3505438.4 1952338.4 0 1326034.9 2218005.2 1698882.1 761135.1 2188136.9 567721.3 543462.9 1420574.5 3664174.5 2530081.8 2668585.7 3065557.1 3302577.3 535556.3 3132882.3 2532373.2 3288295.1 1197722.9 2507428 1307695.1 2183008.5 1077719.4 1763220.7 911530.1 2006512.8 0 1038711 2057971.3 2168731.6 1127060.8 983065.9 168394.6 1542798.6 170715.9 1119183.7 185789.2 782721.5 531178.2 2734170.3 1252022.7 1061378.6 2206954.4 2161700.2 2425329.9 3045193.7 3013324.8 185886.3 2815731.7 1549691.5 1012343.8 2656230.2 1615791.2 1869487.6 3092942.6 2037017.9 2791668.8 3354482 1907587.7 1168245.2 2014542.4 2400903.2 2382469.5 0 990774.5 2687077.4 2635686.4 2957727.9 2808167.4 3257968.7 2460822.5 1101591.2 843099.5 0 0 0 300840 2302856.2 2695998.1 2370393.6 0 2737161.1 2041190.8 2430547 2739628.1 433952.1 2082565.2 2900671 2573688.2 2473215.5 2278150 0 2249419.1 1587643.9 2418356.9 1373299.4 2493799.5 1803831.6 1616942.6 52572.4 1481492.3 2438445.9 2084934.4 1536106.6 2045219.2 2558025.6 2171871.9 3114256.9 2423519.8 2554914.5 1475766.8 2050204.1 2498527.8 2572619.2 560331.9 2518939.4 2015776.3 1197944.1 2675606.5 1348207.7 1529996.4 2669238.6 0 3009570.7 1128635 0 3037558.8 1492971.2 1225171.9 2602655 1337870.3 2196833.3 3248114.5 2352472.7 1484824.3 2451236.9 2392113.1 1304908.3 379081.2 527008.7 332471.9 2500188.6 1243944.3 2992271.5 1440991.6 1850959.1 3103558.3 1123316.1 573114.3 1700079.6 1547214.8 550389.2 1153197 1181707.1 3600940.5 1312806.2 1370985.6 2126660.5 2973429.9 2212962.3 0 1996256.4 3340068.1 1662707.7 1547956.3 2477289.6 2747291.5 1945728.7 3171374.9 346542.4 353172.5 497261.3 3183360.7 471.9379_26.1 - - - - - 471.9379 26.1 4 472.2447_48.5 148785.6 0 0 0 0 464036.5 0 74331.2 0 0 0 575795.8 0 0 574645.2 852327.2 0 0 508815.7 0 120014.3 0 0 1320301.2 0 0 150555.8 519918 0 0 139575 99278 99079.5 0 0 0 1372315.9 0 0 0 0 810003.8 609630 104925.9 0 514822.3 914289.3 0 0 0 261644 464257.9 66490.2 0 0 0 0 478096.8 0 1246980.2 433971.5 378042.5 0 156140.3 0 636829.4 0 401699.8 0 0 224655.1 0 226822.5 0 0 0 510445.2 439062.8 1122888.8 641362.6 0 756738.9 40793.3 323227.2 633451.3 512662.4 0 9659.2 1478513.1 0 278629.9 0 74891.4 0 389561.1 957677.2 434499.3 0 0 0 189623.6 0 0 617375.4 636278.1 260348.7 912662.7 0 264691.8 1099766.2 99842.3 359260.5 0 78776.4 0 0 726352 133159.4 0 0 291824.5 278835.8 0 96448.9 0 116217 0 654250.5 0 833499.9 0 420258.3 1569160.1 570880.9 0 133290.2 722144.4 0 59707.9 149379.5 0 0 272457.6 567688.1 0 319812.8 432020.1 555211.8 669115.3 0 383258.4 0 0 412338.6 2050904.7 209532.4 0 494508.3 375176.4 0 0 526958.7 0 0 664604.6 0 830097.7 305832.1 202154.9 292990 0 0 0 189004.4 0 273309 226800.3 62073.3 812353.9 0 323432.6 0 0 376666.7 777754.2 384266.2 0 0 782871.5 458024.5 465747.6 387431.2 0 391716.1 0 0 259817.4 0 207972.1 115972.5 0 27339.1 0 482618.4 506952.5 0 1202841.6 813071.6 422969.4 0 1094214.3 1222079.3 784104.6 0 137975 20783.4 500916.6 754381.3 0 528324.1 0 1052014.5 0 0 360441 921245.3 0 98259.3 0 178115.5 630265.2 0 0 29661.9 0 0 481317.7 554008.2 0 703728.2 136990 0 0 0 252741.7 137072.6 144699.1 472.2447_48.5 - - - - - 472.2447 48.5 4 472.253_174.1 0 0 0 0 29880.5 109322.8 0 0 45198.4 126632 0 0 0 0 0 0 0 117382.9 146422 0 61376.5 83121.3 0 0 189614.6 91235.1 0 39675.9 77682.4 0 0 0 233455 52186.5 0 186193.1 0 83752.6 0 0 0 81022.7 70739.5 0 52322.2 55220.2 0 0 0 0 0 0 0 0 38500.6 0 0 0 0 0 0 0 0 0 0 97897.2 0 0 0 0 0 100366 0 180971.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69944.9 0 0 0 0 71356.1 0 0 37274.4 92686.9 0 47625.4 0 0 0 0 0 0 0 0 0 0 0 0 166423 76428.4 0 0 0 0 0 0 0 195608.5 99265.8 0 0 54701.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69019.1 0 0 0 0 93677.5 67483.4 0 0 0 0 0 0 0 0 0 0 0 0 121545.2 0 0 0 220436.8 0 0 0 48306.1 0 0 0 0 0 0 0 50728.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88624 0 0 0 0 0 0 0 0 0 0 0 0 0 77561.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.253_174.1 C12039;C17792;C17800;C17801;C17802 Epothilone D;Desoxyepothilone b;Cycloaraloside F;Astragaloside V;Astragaloside VI;Astragaloside VII M-H2O-H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;NA 472.253 174.1 4;4;4;4;4 472.3357_187.5 93473.6 152150.6 255034.4 566287.7 0 334990.7 0 0 0 5162.8 4559.4 0 119890.9 483440.7 0 421013.3 0 0 183850.7 0 0 103657.3 31320.1 0 737090.5 35513.5 112355.3 48069 114797.4 149243.8 0 0 385817.5 0 0 316491.5 0 724184.3 0 154772.1 6485.1 0 0 66920.7 0 368579.8 0 0 392289 338046.1 70254.5 145519.8 240605.4 113920.3 159405 691121 0 0 154939.9 170924.7 179384.3 39321.2 657367.5 137800.9 564409 201924.7 199159.5 127854.8 158488.4 92437.9 0 0 120377.5 863675.2 108162.9 68684.7 0 94301.8 0 0 0 0 55683.9 63257.9 129756.9 204998.1 110994.7 48428.8 163756 73921.5 272055.4 67590.6 215448 905295.6 55746.9 0 0 59724.3 53160.3 177058.5 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2687449.5 2572655.5 2975115.3 2783032.1 2482501 1660696.5 2222038.7 2155173 2672702 2288443.6 2672414.7 2817278.2 2597223.2 2101087.9 1923867.7 2564490.4 2684252.9 2680965.7 1847525.1 1634281.3 2870994.4 2815706.4 2964447.1 2757142.2 2070202 2679049.4 2372005.4 3007454.3 2750016.2 3047263.1 2501386.7 3075772.4 2683669.8 3083358 2753638.9 2378942.6 2766054.8 2850797.5 3010840.7 2811218.8 2525842.4 2214487.2 2088109.4 1537442.8 1768200.2 1807924.3 1922655.8 2486974.6 2139928.9 2671769.3 2663904.4 2684181.9 2484186.3 2231030.9 2638931.4 2535135.5 2483364.9 2339328.9 2072780.8 2837482.3 1998629.3 2375536.2 2646071.9 2771190 3009481.9 1925197.1 2785171.5 2068293.6 2370705 2997093.4 2828263.1 2754351.4 2611951 2902592.7 2876086.6 2285832.7 2482820.2 2487964.5 2770144.7 2139962.2 2537498.7 3302187.4 2592964.3 2779187.8 2643579.8 2574040.8 2874158.3 2779372.6 2284639 1968119.7 1297657.7 1244065 1375034.3 1638636.7 2050621.5 2529536.7 2575627.1 2660531.6 2570063.3 2771746 3192115.4 2654431.9 3394242.6 2713379.4 2844399.6 2748067.4 2494510 2270466.2 1878191.4 2204065.3 2591447.7 2763832.1 2110972.1 2483391.1 2628187.8 2387338 2861088.2 2108239.9 2497071.1 1978608.9 1949305.6 2879964.4 2568111.3 2173172.5 2086018.7 2931397.5 2828386.2 2622847.3 2729711.9 3152708.3 2890100.7 2642694.5 2425775.6 2586372.6 2922783.1 2497498.9 2593435.2 2455443 2450184.5 2969721.2 1156292.5 1905522.4 1274556.5 1361786.2 1656837.6 1576640.7 2016723.6 1653009.6 1930349.9 2090059 1638973.9 2714104.5 3028935.2 2417717.4 2747015.7 2694445.1 3268949.9 2645159.7 3056968.4 2756590.4 2762140.1 2852381.2 2830193.1 2673781.1 2649244.3 2682087.5 2089852 2090025 2322198.6 2690483.4 1967841.5 2710185.7 2738912.1 2641035.1 2700245.4 2803258.1 2850503.9 2550927 3424838 2801713 3175353.1 2708746.9 1724846.4 2421902.8 2981222.3 2496510.1 2490699.1 2137686.6 2309787.3 1985164.8 2831055.1 474.0929_198.8 C17271 Glucohirsutin;8-Methylsulfinyloctyl glucosinolate M-H2O-H Unique NA 474.0929 198.8 4 474.2214_188 4972034.7 6321838.1 4184437.5 4060530.6 5260774.2 6541224.2 5759386.1 6881501.7 7096216.8 6128938 6652103.5 5097267 5641574.6 7628724.1 6521815.4 5720205.9 7571444.1 7819707.3 5417619.8 8671347.3 6678885.5 6111777.9 8019572.4 5156350.7 14658240.8 4775899.1 4775644.3 11135009.3 6498012.4 10713560.7 8117208.6 7568161.6 7148733.9 5694972.4 9656684 9857374.2 10505174.7 6232934.7 7374899 7914234 4925535.2 5084119.9 5738583.8 6450641.8 4820399.1 6119958.3 5080006.8 4173018.5 4721629.4 4673849.4 5798257.6 6011553.2 7468081.1 7331080.7 8200482.9 6485534.1 6836391.7 5948414 6408580.3 7252104.8 7308836 9996104.5 6917353.8 6786398.5 7586939 7222998.5 4929077.6 6156579.9 5285567.5 9224646 9475544.1 7918311.3 5170024.6 6274889 4986976.3 4970314.3 16054700.8 4528186.9 9276755.2 6445713.9 9458468.7 6772906.2 9142064.2 4995822.6 3335023.8 5619244.5 6200250.3 5215045.9 9239644.7 4998328.9 6861054.4 5980262.2 7804771.2 6129738.4 4170241.5 5488845.8 6436355.9 4421340.8 4217640 8348369.7 4930150 6446752.7 6425434.8 7295412.4 6005694 5221199.1 6704784.7 5429901.5 6542062.6 11841630.6 6501889 8779780.8 8663214.7 10273237.1 5909656.7 5451324.2 4670656.4 9025379.3 6613863.8 5327966.6 7559430.3 6133715.8 3943437.4 5000456.8 5784084 4166417.6 10458959.8 9456206.6 5136340.4 5107151.5 5136301.1 5462152.3 5081192.5 7885929.9 6590980.6 11707930.9 7575194.8 0 11770043.3 4717552.8 8573128.6 5041854.9 6309767.5 7371952.2 5714920 6519755.7 5766999.8 5658431.6 4510985.4 5532021.8 3823430.9 4503058.2 6273143.7 8465845 10434736.8 9326072.2 5020487 13722741.6 4783093.3 6318679.7 6257887.1 6436886 6744975.3 7624657.6 6698341.6 12539716.5 5833509.6 4649569.6 6609924.5 6678287.6 6198958.7 4431008.3 6480721.5 5468357.7 6281041.1 5220711.6 7934826.5 6827271.2 5729035.4 9179854 7359871.8 5754804 6526047 5526843.5 7219647.5 5739400.2 7323124.6 5156128 12832777.8 5310577.2 4568773.4 7774829.6 5651592.9 4876862.9 5870676.8 4772542.8 7634220.3 7564958 7084938 8466997.3 6582304.1 6313355.3 4134537.5 8789402.8 9271671 4663520.5 7665403.8 8845629.7 5521856 4573137.3 10788490.3 4639197.4 5544832.3 9975355.8 4829580.6 5578551.6 4529538.9 5928301.9 7331923.5 10318049.4 7825433.1 5989214.4 3037577.8 3008375.2 7680356.2 6605625 7597552 4442406.7 7855647 6478892.3 9806813.9 7807034.2 6068620.1 7542496.1 5768028.2 6719512.5 5200287.7 9779472 10390202.8 5295580.4 6002757.7 4338204.1 8840173 5583580.2 5714161.7 6462805.2 3945599.7 474.2214_188 C10671;C17049 Agrimophol;Picrasin A;Nigakilactone G M_[-0];M_[-0] Multiple NA;NA 474.2214 188 2;2 474.2625_189.5 8825202 4741595.2 5611388.7 5369866.6 2956635.9 4113460.5 7653221.3 17343742.6 7868464.7 6520245 10263720.7 5110248.4 3343084.6 4599536.4 6419598.3 7824587 4029119.6 3848182.5 11384654.1 4420959.6 2344647 5981376.2 6961628.8 3820723.4 6929799.6 6048831.8 6061484.7 9421377.8 5393085.6 6150414.9 4275647 17910525.2 12925955.8 3622195.2 8756709.7 12865765.3 2767751.7 7193309.7 10974244.2 5305521.7 5753115.6 5634509.9 6012118.6 4644624.8 7822669 6163851.4 8211931 8797509.6 5126797.6 5092796.7 5739026.3 4379112.5 4882837.3 4831303.1 5771061.5 9464451.3 4961910 5491303.4 4014721.8 8416816.5 8833930.1 9843171.3 9367905.3 6204139.4 11869927.6 5429639.3 8706943.3 4074698.4 3781364 3909446 8919235.9 5458285 3796885.9 6837125.1 5024851.9 5058309 5089399.9 4298763.7 8998832.4 2906868.7 17044837.7 4040898.4 6110140.2 4626019.6 6794474.1 9324760.3 6401095.6 6602667 6591058.8 3509080.5 17624987.5 15045734.4 12707929.4 8094031.1 4840662.6 11592903 4799876.4 4667005.8 4642298.3 4923495.1 5470622.1 5336721.8 5308093.5 2644048.3 5882442.2 7490549.9 6367120.9 3989786.5 7283734.5 5222436.3 8820311.2 18595088.4 8825542.7 7538780.5 6815246.9 3207657.3 3092296 5612296.8 4203077 5744779.2 7299591.2 5321844.8 9823611.7 5671529.5 2576427 9061127.9 11840662.4 8292621 6580207.8 4556933.5 5756389.2 6392992.4 7262690.9 20643279.7 5014745.7 6630977 6021032.6 0 6319715.3 8018845.1 5086144.4 4129356.1 8121868.7 7676122.3 5672158.6 8480903.7 5626321.9 5691645.4 4507332.2 6094622.2 6011634.3 5240328 7326002.6 1804953.4 15666066 7694123.1 9895448.2 6314624 4535384.9 10565207.1 4493123.6 5154709.5 11333773.3 4158839.6 5896574.3 4379686.6 6923697.5 6860634.8 11464078.9 11951375.6 3854141.5 4413807.3 4473630 6185903.5 5554010.9 4627982.5 10770607.2 12264103.8 2282192.3 4307805.5 8996708.7 1781549.9 8436651.7 3918906.6 6746123.8 4592223.3 13072231.8 3982486.3 2748910.9 5846133 6351096 3779010.4 12141907.4 7883612.8 9281174.9 4446773.1 8053900.7 8146018.2 5976388.6 5644091.4 5818268.3 5801629 5653695.4 8657197 7170200.8 6141062.3 4593044.6 5845362.1 7008216.2 4733512.1 11451266.6 21443699.5 6448588.7 14433989 5867280.8 4377816.7 6606596.5 4102898.1 4116083.2 6575713.8 6343110.5 4612627.8 5825796.1 5526954.1 7220761.1 8612356.8 4588543.3 6431084.9 3594313.8 3908884.4 4075750.6 3895674.5 5206166.9 3499995.6 0 4409537.6 7860366.5 9534369.6 5370728 5032081.7 10487076.3 16022956.5 7166554.5 5737260.5 5700590.7 6109844.5 8443718.9 474.2625_189.5 - - - - - 474.2625 189.5 4 474.2859_186.3 523306.2 760068.9 851375.8 775411.7 5308278.2 1501227 1425540 1618843.8 1410687.6 1805624.2 1854855.7 1278729.2 6874458.6 1370520.4 1426331.2 2789635 1925471.8 4895550.2 1937371.4 1498236.5 1568945.3 1150137.5 1399765.5 1805720.7 1342832 868843 862225.7 1333462.8 1477012.9 2194324.9 9491088.8 1298377.6 1552587 1377256.3 1739251.7 1854330.3 1777743.1 1406064.2 1395967.6 11132231.6 1564758.6 1550296.3 1484167.2 1733568.5 1960881.9 1654542.9 4772450 1298655 953690.8 952849.5 781991.8 129790.3 51891.8 182153.1 1377726.2 2071095.3 1334160.4 1115973.2 1619429.2 1902827.1 2836179.1 7571045.3 1789218.7 1854955.5 2504464.2 2002873.3 955649.3 1192909.2 1458379.4 2258920 7574222.5 1212716.5 1390824.9 1068329.6 195698.4 212231.5 1894964.2 869064.9 2379782.3 2335446.2 5497585.9 2045080.8 2365902.2 971869.8 6753558.9 2188890.3 3816225 1025467.5 3992774.6 2154124.4 2718359.6 5774236 1855046.1 1303436.8 1949846 1883489.1 1472908.3 321756.1 363546.2 0 680551.4 670676 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1880125.2 1616214.1 1428791.4 1557298.1 2163151.2 1580016.9 1309406.8 1491561.2 2217730.8 1673216.2 1570513.4 1751160.2 1943157.9 1825663.6 11629019.8 1707677.4 983525.3 941127 1353885.4 1704837.1 4943611.1 1463416.1 1902993.2 2015412.6 1515448 1877385.4 1854428.4 1850346.9 1521791.6 1566033.8 1533406 2472700.5 2038471.2 3366653.6 1849575.9 1424983.4 10948702.6 991577.4 954776.7 778875.3 837130.2 474.2859_186.3 C15823 Progeldanamycin M-H Unique NA 474.2859 186.3 3 474.3508_192 1676965.6 811720.4 839117.1 850364.6 480996.4 3293426 0 0 1231605.3 0 0 535322.7 471653.6 0 0 0 0 0 0 539571.9 0 482861.2 570310 0 36870791.5 904316.1 863450.4 0 0 0 0 0 576761.1 0 0 0 0 34499240.1 0 0 1050233 552557.2 571056.5 644033 0 3944251.2 0 0 801556.6 822358.4 911578 0 0 0 0 21010570.9 0 0 5372882.5 0 0 0 19325858.6 0 0 20581334.2 0 13373273.5 6120670.1 18430663.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5031444 0 5007705.9 0 0 10309445.5 0 0 0 0 0 0 0 0 0 0 106785.1 11200.7 0 0 24979366.5 22625115.6 0 0 0 0 0 0 0 0 0 3071945.7 0 0 0 0 0 0 0 48224 0 0 0 0 0 0 4610757.9 0 0 0 4413385.4 0 0 0 0 0 0 4049633.4 0 0 0 0 128457 40067.7 0 457514 256158.6 252290.7 0 0 0 0 0 0 0 18967777.8 0 0 4717412 1707151.6 0 0 0 5601281.6 1630599.4 0 2238103.4 4166918.6 0 301941.9 378490.4 0 3352437.6 18914628 0 0 903099.9 0 4900046.9 0 0 0 0 4724191.6 0 0 0 0 0 0 0 0 720066 861086 542519.2 203497.3 267058.9 232776.3 3672796.1 0 0 3650874.1 0 6763760.2 0 2301430.9 4054408.4 4681382.8 0 0 0 0 0 0 11288175.9 0 0 0 155080.3 220352.6 0 0 0 0 0 0 0 0 13838559.8 0 0 0 0 0 3726636.6 7117224.7 464501.4 0 0 236763.8 738371.8 388933.1 3147865.4 474.3508_192 - - - - - 474.3508 192 4 474.3516_254 120936.5 317162.9 265734 206448.3 511768.3 463188.8 379291.3 0 315885.6 0 368066 545889.7 187247.4 300079.9 237023.4 0 235537 337396 1132681.5 172672.9 0 215229 442692.9 341331.8 106757.6 151600.1 143091.5 0 0 0 393514.4 0 111321.2 0 0 132324 0 1113354.8 301681.4 0 215723 152743 0 0 0 277157.7 0 0 192360.8 41306.6 82454.3 234473.4 93389.9 70849.2 0 209807.2 0 0 435314.7 237654.1 0 0 505891.7 0 0 250083.1 0 614711.2 88325.4 165434.6 0 0 0 0 76913.7 95111.5 264362.5 0 0 0 0 46220.4 0 310298.2 141156.5 253138.3 762764.4 0 244931.9 944953.8 516031.1 0 523433.3 0 0 0 0 106339.1 122693.3 242005.1 218101.4 355042.6 48060.3 145036.9 326520.5 325763.2 0 0 0 0 0 0 0 0 0 107733.7 0 0 0 0 0 0 0 332733.7 0 0 0 0 0 0 374077.9 0 0 0 143259.4 917099.2 0 0 0 0 108171.8 200317.2 0 0 469628.3 0 232917.2 440413.7 81210.3 67332.1 223262.6 241149.7 0 0 0 0 0 0 0 48332.6 0 0 163432.3 85945.9 0 0 0 935896.4 223912.9 0 258862.4 451050.7 0 123390.7 86443.6 0 552894.3 539009.3 0 0 472149.3 0 105919.6 0 0 0 0 349087.8 249801.9 0 0 439182.9 0 0 0 0 227632.2 53361.3 582307 271306.2 140517.4 81681.2 135280.6 0 0 379416.2 0 228690.8 0 486537 774082.8 179188.4 0 0 0 0 0 0 978919.6 0 0 0 200077.2 170665.2 0 0 0 0 0 0 0 0 337208.5 0 0 0 0 0 217321.4 276373.1 138785.2 0 0 199332.1 113136.6 187161.5 244343.6 474.3516_254 - - - - - 474.3516 254 4 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5123623.1 4556292.7 5084289.7 4101954.3 4306840.2 4926474.8 4574565.1 4310136.3 5318899.1 4810646.4 5414595.2 4583753.4 2036950 2124231.8 3719819.6 5469204.9 1662151.9 1108239.2 6990395.5 6861543.1 7143892.8 6837607.7 5161592.5 5459986.3 5509423.8 7441646.4 6406467 6717655.8 7276624.2 9178459.2 6117634.4 6216497.5 5508188.3 5835408 7786125 6784076.9 5614240.9 5209580.9 1511489.1 1303478.3 5810833.9 7445393.8 8106403.2 5949708.5 7476100.4 5131913.6 8304595.5 5939498.2 7398156.8 6077392.5 7336099.9 7726351 8320521 7872708.9 9150777.5 8116244 6721182.1 6596097.1 5328926.6 6885288.5 6145611.4 2062905.7 1815286.3 2387073 5611860.7 2522780.8 2636000.7 8870688 9426785.8 8075602.5 8048481.4 6859726.8 5832316.7 8748106.9 7714453.8 6031673.5 7475974.9 6334929.5 5846972.7 5937071.7 9161072.1 6938891.4 6629275.8 5306334.5 5443886.6 5216452.1 6153289.2 2374494.4 6288663.3 4845249.3 5752974.8 6285836.4 6864460.5 7512476.6 5082670 6739062.9 6131234.6 6407800.5 4921619.1 8518199.5 7409178.7 3818768 6188684.9 6244261.6 8486352.2 7852793.6 6599925.6 6518765.6 7659822.7 4509694 1765083.1 1589123.6 2819262.7 4327108.4 1615415.9 2750980.1 7337128.4 6321346.2 10486335.7 7240186.5 6260332.5 9059859.1 6713379.2 7542105.4 6971462.4 4929450 4324739.6 7345446.8 6014263.3 7668440.5 7397422.9 7242072.1 7042337 6676152.1 8042476.7 5297547.9 7034560 1816688.7 2225549.8 7539877.2 4833658 6255385.7 6345277.7 4644753 6206099.5 7236304.4 10110613.8 8427332.7 5528026.4 4912048.6 8003570.7 5960431.3 5389366.4 4492665.8 4921190.5 5935956.8 6501443.1 5744372.4 9367470.4 6051828.6 2694907.7 1519352.6 3647856.7 7595043 4442078.2 4644498.8 8985704.9 6478073 6844507.8 9040638.1 6927991.2 5268591.3 4741255.3 4860247.3 6497464.2 6751373.3 6306424.3 5727966.2 6231698 5289163.2 5582998.7 6408803.6 6228230.6 5089903.6 5074462.6 5213228.2 2181257.1 2141038.8 4359406.8 9257044.8 5398537.1 6811588.6 7481543.5 4856904.8 5334312 4509914.6 5592036.5 5333895 0 5105607.4 6464836.6 12237732.4 6679386.1 6791125.3 6306281.5 7077413.2 6097000.4 2140191.5 2269150.6 3891178.3 11396751.2 474.967_76.9 C13702 4-Acetamido-4-isothiocyanostilbene-22-disulphonic acid;SITS M+Na-2H Unique NA 474.967 76.9 4 475.0321_25.7 2469737.8 0 2901799.7 314098.1 2711711.2 907775.2 425064.7 929703.9 582582.2 487188.8 1265691.6 903715.6 676455.9 1012188.6 433530.3 786856.5 986237.2 1280211.2 1305858.2 632175.2 0 964482 544067.1 838832.8 1309351 0 0 509695 1545187.6 548106.3 2245168.9 8148239.4 624337.5 443799.2 1676527.1 435029.1 960237.2 710748.9 1284902.4 1035189.7 411081.1 798237 854569.4 891993.9 751639.1 569067 1070724.7 1619896.6 446724.9 1172151.4 0 0 0 0 1663105.8 3404948.5 152817.2 4602836.4 2648155.2 99107.7 1552818.4 632176.2 35754.5 358762.1 1126761.8 546921.7 1396250.2 151091.3 439319.6 62943 841298 1381843.7 177192.3 2402130.1 0 0 1765900.9 149280.4 4612140.3 400630.4 2269581 1405360.3 331506.8 251172.4 2476486.4 992566.3 3175787 266555.3 829498.4 270313.2 1929994.4 1407649.7 210726.9 1935108 655671.8 0 149416.1 523725.8 0 0 0 1536475 1063378 278684.8 371706.4 311734.4 1618718.5 1172373.3 2929861 1294953.8 634302.3 3181870 640427.6 1643382.7 459748.6 1342915.1 1332272.7 932626.5 537480.4 1979870 1162352.4 1494730.8 1099906.4 557620.9 306652 204772.4 1264780.9 3654650.7 632996.7 266933.1 410931.2 56466.5 1117598.7 719741 842778.6 6519681.3 1098663.8 0 826776 4152614.3 392072.9 471319 268937.3 1070391.5 906381 337854.4 0 0 0 0 81053.6 1584080.4 316489.9 857618 259863.5 1783040.4 765423.3 436371.8 1412433.4 1935312.2 386147.5 2125825.9 3543149.5 327558.2 3436843.1 1317461.7 1136415.3 934326.1 281844.5 824716.8 194033.2 3321061.2 1145982.6 0 0 793970.1 6152949.9 609506.5 208598.6 236148 0 505200.7 689277.6 367619.8 1517884.1 548353.6 1131656.8 854829.7 3010842.1 1475930.1 1138010.2 511873.6 780228.7 1989912.7 141075.9 530909.2 0 0 0 565727.5 822402.5 366760.3 493794.4 541215.8 380168 392631.9 0 371229 497041 453491.6 0 0 565554.2 680935.9 367533.1 4061909.4 3191047 0 0 551649.8 615005.2 1442971.6 0 0 914077.4 479603 1104628 604689.9 2464359.6 2226368.6 404898.9 445009.5 6072228.3 1405039.5 0 1036471.8 404237.2 1286435.1 3316059.3 419796.8 1956203.6 1106457.5 1608995.1 0 531263.5 0 305653.3 475.0321_25.7 C10230 Geraniin M-2H Unique NA 475.0321 25.7 4 475.0927_196 339300.3 374953.1 395162.7 461464.1 516220.8 490698.4 581342.6 605562.8 481028 361440.2 281045.1 518564.2 523228.4 573739.6 469260.3 447713 575272.9 550455.8 335523.4 456657.2 477871.3 339457.2 578297.8 480852.4 400636.7 297399.7 387063.2 390829.8 205825.6 262986.5 486404.8 462446.6 295816.4 455899.8 476764.4 449294.2 348006.8 391912.8 444926.1 212552.9 177136.6 225073.7 148598 139763 100880 202084.1 177003.2 146171.5 56768.1 141769.7 70030.3 217651.7 435378 0 456609.4 201722.8 297116.1 413092.3 400523.8 529984 396955.4 109580.6 180168.3 379152.4 100799 321431.6 406322.3 419311.9 293844.6 351829.6 331315.4 70127.5 321415.5 334907.5 0 262862.4 675476.8 272396.8 428623 444309.6 206991.6 297558.7 355910.5 217420.3 263177.1 596988.8 138961.2 467458.1 216428 327622.2 268752.1 411107.1 540898.7 128163.9 313830.5 298126.5 619880.5 314476.8 356743.6 338913.9 285901.9 324922.6 211797.3 281316.5 171581.5 338336.1 417865.9 420375.4 204274.9 336580.6 312153.4 234095.4 204147.2 147695.2 167842.8 192841.1 381670.9 181223.6 262872 479497.6 470349.3 200145.3 435494.5 329678.7 437805.7 134901.7 494319.8 324426.9 280599 394493 368244.4 362345.3 365824 366508.6 318599.3 987535.1 293323.1 573948.2 336941.5 250217.5 220309.5 260162 270315.8 307164.1 515269.8 339378.2 206010.4 0 0 554193 357329 77465.3 254870.4 520303.6 547641.6 558272.2 234958.5 430025.3 297165.3 278226.7 239564.9 381609.2 197180.7 271328.2 294836.6 632408 172206.1 538670.6 132052.6 320064.3 213732.4 500939.3 376201 242363.2 299109.3 245401.1 260614.4 360164.2 236715.6 241713 152353.9 202341.9 387038.9 438269 546978.1 382452.8 0 152714.2 340395.2 380415.5 504424.5 477578.9 209141.8 607761.6 218925.3 354143.6 0 0 233618.1 446211.9 459174.9 355934.2 161465.2 0 278095.1 162058.4 278294.1 440813.8 202542.6 112151.5 191683.5 116823.1 241819.4 276914.8 372263.7 238420.7 424342.3 347423.2 330230.4 314786.6 472037.5 149884.8 579382 533467.5 306328.1 377547.8 266316 204046.5 385650.9 400410.8 208329.4 422112.9 529677.5 350829.7 744793.8 336971.6 511098.4 452620 65702.6 469885.2 224038.5 319625.2 382097.6 155337.5 401899.7 455799.6 395491.5 475.0927_196 C13976;C18298 Carfecillin sodium;Carbenicillin phenyl sodium;5a11a-Dehydrochlortetracycline;Dehydrochlortetracycline;5a11a-Dehydro-7-chlorotetracycline M-H;M-H Multiple NA;NA 475.0927 196 3;3 475.1952_51.6 645964.2 214871 271876.7 279403 299602.6 984157.7 833332.2 804508.6 1922378.7 1560164.1 1483714.7 325982.9 371275.2 469756 2074560.1 448992.5 386080.7 649630.8 1289230.4 151659.4 592215.8 911574.3 791997.2 1147162.4 278199.3 385138.8 359487.2 719298.1 939700.8 1381933.2 571486.1 767156 692248.5 384595 1149518.3 768257.4 437571.8 422993.4 1101455.4 1873238.5 1307931.3 536833.2 1880697.2 388899.1 2720553.8 1230654.5 1081324.7 1440422.5 395883.6 433903.8 185758.4 162713.7 0 142276.7 945136.1 1176063.7 1135823.4 1274523.7 943426.7 1247874.5 95594.7 1117633.2 929622.2 909363.7 396896.8 1375800.2 566022.6 604860.6 943711.1 445339.2 1060447 660934 550856.7 831697.4 1001475.2 236336.7 1703629.5 621502.9 699220.6 312440.4 1181900.9 1021051.2 2080335.8 1936036.1 506174.1 588457.8 274799.2 1530923.3 1168429.6 351817.9 870075.9 1234152.7 404570.2 1607040 2397897 792987.5 412610.6 115745.6 224293 91726.5 237816.5 202112.1 84558.1 563239.5 1095235.3 1716712.5 1219127.3 744929.8 574798.9 626043 1365850.4 946130.8 938278.9 1044834.8 1248834.4 860600.2 1593051.3 919276.1 2384336.1 618944.6 819972.3 625688.3 1191969.8 177225 2188702.3 72391.1 1967986.2 679947.6 766969.2 910183.9 63029.7 607645.4 959405.2 1974043.6 71870.5 449680 986882.1 909402.4 1022308.8 334657.8 514777.4 815844.3 660623 1335979.7 1110230.8 301861.9 203540.9 176938.4 585425.4 331643.7 380939 549586.8 545219.7 1531734.2 468979.7 161375.7 531220.9 559793.2 504274.3 1337067.4 649537.5 1162881.3 1007611.2 478247.2 1360133.9 1588129.8 267585.2 2385122.1 2053895.3 1214863.6 231609.7 601667 765491.5 316228.1 554854.6 1155778.6 351664.2 903493.7 610556.8 350756.8 792406.3 836798.4 2025318.1 1734463.5 736207.7 397556.3 1911953.6 1147876.3 968097.8 323038.3 1108152.7 256258.1 764148.1 454381.5 1517849.5 234123.5 737251.5 465623.6 225647 375389.2 469086 468254.8 1009865.2 1359681.6 685615.1 865734.3 1384691.5 369361.3 1167019.2 388954.6 1132591.7 905053 700139.6 383587.8 601712.1 693085.7 961581.2 1244337.8 453702.8 690852.2 802828.3 914921.6 459541.4 421407 1114480.4 951706.3 1326511.2 493071.6 3165977.6 735548.4 530986.4 616140.9 901303.6 2922024.3 0 579698.8 588656.9 1963715.7 363209.4 302944.2 533764.5 431682.1 939664.6 429636.3 535488.5 428490.6 573586.9 475.1952_51.6 C11132 2-Methoxyestrone 3-glucuronide M-H Unique NA 475.1952 51.6 3 475.1967_181.9 1150287.2 1312390.6 820826.7 937665.3 1369016 1598607.9 1550656.4 1866261.5 1573868.8 1441340.2 1442533.6 1150152.4 1308393.3 1874178 1610775.1 2479636 1899317.1 2496422.1 2670668.9 2058402 1688713.6 1574554.3 1932102 1366853.4 3825182.6 987256.9 987077.5 2678720.2 1491511.3 2573654.6 2770273.9 3003283.5 1787090.8 1372167.7 1516486 2118340 2769156.8 1625481.6 1823555.5 2417757 2855768.4 1541418 1634707.7 2995795.8 1333691.4 1459767.6 1616701.7 1210535.6 829623.6 933325.4 1135317.4 1181030.4 1783102.4 1691613.9 2267198.5 1870478.4 1698961.3 1408101 1681483 1695207.6 2130529.3 2911079.6 1479287.4 1585316.3 2693488.2 1681761.9 1399840.2 1749216.7 1360886.6 3005548.2 2354135.5 1978379.9 1371741.6 1313537.9 1031042.5 1026322.9 4619725.9 1194734.6 2217313.9 1146598.5 2827545.4 2036942.9 2124070.1 1370231.5 1040375.7 1550708.3 1811704.7 1305087.6 2159955.9 2845392.2 1977581.7 1588342 2391708.9 1504828.6 1040926.3 1788029.7 1638174.1 818778.7 781643.7 1921759 1093124 1411879.2 1341876.3 2354679.9 1184884.5 1503138.7 1524613.7 1314157.6 1748311.6 2583255.1 1607315.4 3401563.6 1805952.9 4367895.1 1370047.6 1549553.6 1481083.8 2193157.6 1642381.3 1464929.2 2020250.4 1958729.9 1231772.1 1216329.2 1386327.9 1829088.5 1892810.7 1951343.3 1250876.1 1275662.7 1695232.6 1381357 2508458.8 2168009.4 1637195.8 2505852.6 1919273.7 1036693.6 3509726.1 2729774 1870071.5 1518093.3 1749552.5 1879871.1 1387904.4 2201200.2 1141294.9 1202386.6 1003285 1040169.5 718516.5 1046579 3181682.2 2009047.1 1708043.1 3183813.1 1445563.1 4561223.2 1181978.7 1639184.5 1473106.8 1715447.9 1820405.1 1752510.7 1626810.1 2060920 1648752.3 1146054.8 1568938 2943639.7 1427810.4 1293506.5 1390689.9 1092304.7 1285998.6 2341642.5 1935650.4 1727774.3 1635656.3 2424797.7 2471880.8 1450454.7 1385782.3 1318237.1 1963584.3 1606248.3 1728560.3 1990165.4 2836012.2 1232559.6 1458536.2 2629640.1 1731649.5 1331440.7 2370688 1209408.8 1620978.4 1237019.6 1367261.7 1514861.7 850625.3 1073828 1284608.5 2281032.3 2211380.9 1263547.2 4524992.1 1934485.4 1374351.4 1509035.1 2790136.1 1272743 2013822.4 3385176.7 1477560.2 1248355.2 1272933.5 1747877.4 1736022.8 1970409.8 1872571.6 1935640 1061762.1 1001818.6 2627889.4 1680707.2 1765114 1606423.6 1654471.2 2428395.7 2062730.4 2675025.5 1370453.3 1871055.7 1344909.4 1968538.5 1446415.7 2016329.3 2207425.2 1471548.9 1740832.7 1241777.3 2214475 1507732.8 1275991.4 1183081.2 762430 475.1967_181.9 C11132 2-Methoxyestrone 3-glucuronide M-H Unique NA 475.1967 181.9 3 475.2242_188.3 613102.2 1023474 765409.4 483733.6 815261.6 887713.7 979897.6 1085285.9 1038408.2 685210 953152.1 712687.8 829240.9 1305342 879275.5 725128.9 996386.3 1076782.2 933412.6 1193814.7 701772.8 778829.9 1310678.5 769284.1 2652691.3 733960.4 681259.8 1732793.2 843011.4 1715639.2 1236542.3 1009705.1 1174981 604343 1597419.8 1392043.6 1436912 773981 1113006.9 1069763.3 734022 637725.8 815110.4 817155.3 642932.1 852820.3 636562.5 318520 849291.8 762761.3 765898.6 900122 1122616.7 1006461 919666.1 827409.3 1045837 822964.1 990348.8 1110367.9 1128897.2 1498323.3 884514.5 1019014.1 1058252.8 972816.3 649303.6 858130.1 695820 1780591.2 1468719.3 1209498.8 601820.2 864373.5 818987.4 736782.6 2657500.8 600552.7 1384773.1 885724.5 1460080.7 1052640 1347963.3 642282.9 399454.9 633799.1 940398.1 664344.3 1734723.7 541737.4 935901.5 853804.5 1102633.2 877352.4 553494.1 661840.1 865910.7 612064.2 556304.4 1256382.6 746873.4 946894.6 998187.7 968345 961473.1 778377.3 920580.6 787296.5 878946.7 2362831.8 1104102.6 1210250.2 1186806.2 1516584.3 826191.2 690460 635254.1 1288372.8 955817.7 523348.7 1132660.4 964153.6 348247.9 763718.9 756054.8 550818.3 1649150.6 1441830.1 644849.3 464367.2 676652 977945.7 729797.9 1229380.8 925109.1 1226875.2 1022008.2 0 2117481.4 553359.7 1255269 671607.7 889466.2 1145418.3 826334.5 856547.4 867866.7 848154.7 659393.9 731927.3 545986.2 563107 982417.8 1153364.8 2338593.6 1410811.3 681408.9 2255837.5 624474.7 898078.2 878967.9 989063.5 882850.8 1114777.7 923571 1860615.4 792170.2 595296.8 1006125.9 908966 858501.6 636107.2 890361 837921.9 876275.2 734391 1118039.8 1026618.5 584184.7 1322816.5 981194.7 914488.6 891399 542276.5 1093280.8 827302.8 1032218.4 738648.2 1950219.8 677582.9 534587.5 1075642 891930.6 631058.4 753255.4 664015.6 1077674.6 1124737.2 1147364.4 1581876.8 1019054.3 1079979.2 525018.3 1267262.9 1392004.9 703831.5 1106846.3 1278516 666478.3 644630.9 1159321.1 796191.1 864078.3 1376298.9 506487.1 438864.1 962116.7 1015516.1 935199.3 1743692.9 1040066.3 806567.1 355946.3 191808.9 1060842.8 928260 1233829 532314.1 1129721.7 1002589.5 1611154.6 792302.6 735477.3 1138192.6 0 944066.2 644356.8 1835853.1 1498055.3 608177.9 791751.3 590182.3 1448999.2 804864.1 856869.9 1082252.6 382510.6 475.2242_188.3 C10671;C17049 Agrimophol;Picrasin A;Nigakilactone G M_[+1];M_[+1] Multiple NA;NA 475.2242 188.3 2;2 475.2334_88.4 0 0 120770 0 513428.6 0 212973.5 193553.1 0 95000.6 0 0 0 40404.3 0 0 0 0 0 0 47783.9 24189.6 208015.9 0 0 118800.6 125513.4 0 135858.8 0 0 0 0 0 51618.6 0 0 0 213203.1 0 0 0 104381 0 100363 154732.6 0 141654.4 0 326301.8 0 0 233003.2 94784.6 0 0 56029 74083 0 96243.5 0 0 0 0 0 65225.1 197966.1 88542.6 0 60640.3 0 0 0 0 486692.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116974.8 0 0 0 0 0 0 0 0 0 0 0 91195.9 0 28481.3 378033.2 357764.2 0 0 0 0 39318.1 0 51427 0 0 558749.5 52200.9 0 0 136918.7 0 0 0 131043.7 0 0 0 0 0 0 0 49612.7 0 0 0 0 0 0 63143.4 0 41141.4 618227.5 0 0 0 0 0 113516.5 0 0 0 0 202455.2 0 0 59452.3 0 707046.6 0 0 0 123964.1 0 0 0 67427.7 33922 53131.6 0 0 0 0 0 0 0 82244.5 0 0 0 0 0 0 64463.7 0 0 0 0 0 0 0 55326.1 0 320006.1 0 0 0 0 0 0 0 0 0 531512.8 0 0 589395.1 0 0 22107 0 91026.4 162505.8 0 0 52890.3 0 253882.8 5037.4 0 0 116775.6 0 0 0 0 0 0 142408.6 0 37972.8 22791.8 0 0 0 0 0 317799.2 0 0 0 0 0 137367.9 0 0 0 0 475.2334_88.4 C11061 all-trans-Retinoyl-beta-glucuronide;Retinoyl glucuronide M-H Unique InChIKey=MTGFYEHKPMOVNE-NEFMKCFNSA-N 475.2334 88.4 3 475.2663_172.3 2615317.2 2009204.6 1670199.2 2710360.2 437759.4 1576755.7 1794902.1 4446972.9 2182240.4 1653944.2 2557162.7 1912924.4 928571.8 978277 2140020.5 2252340.2 1066142.2 1055377.5 4605798.7 1363070.6 601189 1850636.3 1952697.3 1319289.1 1825017.6 2049339.9 2994932.8 3502842.8 1829032.3 1815447.8 961175 6745448.2 3469253 693064 2642673.2 3420784.2 1892815.8 1940240.3 3141793.1 1340557.8 1466420.5 1911093.2 1836395.7 1331144.5 1884205.5 2745043.1 2221657 2383903.4 2553870.8 1745598.5 2089400.2 1453990.2 1995955 1638109.1 1450040.3 2341402.9 1514093.8 1468999.1 1114388.5 2935501.9 2477209.6 4954811.8 2349436.7 1620541.1 3742807 1662616.8 3031159.5 1192938.6 991468.4 855314.1 5471963.9 2213368.8 929635.1 1815037 1938749.9 1672393.5 1653377.9 1387379.9 2629471.6 609990.6 4477050 1346332.7 1646228.8 1366872.7 2167438.7 2865752.1 2030306.7 1668503 4202650.6 953779.5 4243069.6 3722754.3 4003354.1 2108197.6 1420865.2 3179553.6 1220038 1709595.1 1275039.1 1685058.7 1865362 1907610.9 1467291.9 1252438.2 1996409.9 2661015.3 2741971.8 1618798 2258795.1 2709657.6 2447607.7 6615755.8 2700661.8 1718410.9 1709567.1 1011372.6 1265586.2 1619795.9 1158642.2 2683280.6 1759246 1500483.9 2124268.9 2050661.1 548817.4 1998702.9 2591561.4 2395410 1670046.9 1966020.1 1597821.3 1771719 2085499.6 6956278.1 1321730.2 2130583.3 2489786.6 0 2577000.9 2146519.1 1461869.7 1065589.8 1345154 2069157.5 1649740.7 1854201.2 2952620.1 2394142 1686574.3 1461656.1 2545299.4 2662294.6 4497769.1 698108 4234496 1877122 2222965 2184825.5 1424773.7 2888017.4 1204881 1251033.2 2602844.5 1010788.5 3009136.2 1288216 1732095 2020677.4 2456548.3 3796930 1282863.3 1274487.9 1421987.4 2338669.1 1886154.1 1401916.5 2715450.1 2964578 1049825.7 1126793.7 2878270.8 302942 2125666.1 1070865.9 1560928.3 1725069.7 2874259.3 1277783.6 1353205 2106147.2 2005957.8 1810522.6 6744519.8 1861297.6 2043017.2 1064516.3 3098702.7 2843333.2 2148445.9 1892919.7 1421791.9 1544370 1478537.3 2409612.6 1957519.3 1480120.2 2134412.5 1924506.1 1728917.4 2477971.4 3263552.9 5165760.8 6159842.4 3746377.8 1327543.7 1258192.5 1750612.9 1587508.6 1073522.8 2448587 1650294.7 1894419.6 1613031.9 2126274.8 2025792.1 4580974.2 1737387.8 1522463.4 742242.9 1151539.2 1328279.7 1013397.3 1395936.8 901937.8 0 1476747.5 2102279.5 4137247 2255991.7 1435565.4 2949768.9 3848508.9 1659875 1220656.4 1910397.4 1609418.3 2686601.6 475.2663_172.3 C14990 Cyclic-320-bis(12-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha6alpha-epoxypregnane-320-dione M-H Unique NA 475.2663 172.3 3 475.2898_186 0 0 248757.9 180217.2 853721 191901.6 155961.7 257798 211851.1 248319 318751.8 185760.5 1114220.1 228859.9 341310.8 460209.9 0 802919.5 276884.7 214946.2 172541.3 130343.8 193762 213618.2 200277.4 169388.4 394477.2 163079.6 207121.6 133170 1553778.4 223490.3 136443.9 186082.4 224878.7 293918.7 197389.9 172686.7 483567.9 1826399.5 201012 212482 226912.5 228036 270252.1 231007.4 777009.3 150933.9 539390.2 483086.2 0 0 120040.7 141183.3 180627.4 349946.1 96823.2 159702.1 268727.3 313691.8 462262.2 1278481.1 245669.7 190701.3 375024 267610.4 139867.2 223871 139261.1 523487.5 1216327.3 57570.9 323173.5 96410.9 341620.8 509831 305670.5 73475 292096.3 464302.1 849196.3 523284.6 255292.2 47012 918784.5 323286.7 533781.7 84264.4 696510 295906.8 359852.8 1064959.1 275430.8 177493.8 331088.8 312281.7 203129.4 483885.3 0 14982.4 196269.3 280060.8 81361.8 159910.8 0 187969.8 0 1547216.6 256195.7 236662.1 212772.3 171225 203673.1 606916 0 176251.3 346443.9 358962.2 1814484.5 213534 186899.3 1013840.8 199556.2 309574.6 411595 293082.2 677112.4 204792 170073.7 283530.1 245197.4 453053.8 399128.4 195611.8 0 541433.6 286467.7 137788.7 177106.8 173528.3 230198.3 205937 325044.3 495192.4 291450.1 193774 202516.9 286152.2 178513.2 1838303.8 131266 0 183238 261808.1 376188.8 173082.4 175563.3 220493.7 0 264452.6 0 853112.4 0 194787.6 404734.5 342200.7 0 828081.8 364408.5 201035.1 138339.6 0 144380.3 0 67951 0 153705.6 228174.3 74960.5 166969.4 380870 236397.2 753333.1 191634.6 241171 178225.1 786093.3 228165.9 0 137597.8 1290620.3 193202.4 150540 307046.6 454670.9 439935.3 131970.2 0 0 0 287974 155754.8 0 224286.5 0 232220.6 255837.7 211706.2 0 209802 264474.4 249486.1 264133 0 274277.7 187546.5 201488.5 267189.5 284455.5 277133 1812662.5 232258.2 198178.5 188345.4 0 228420.4 706771 188642.5 265610.5 294922.5 239242.6 0 232434 458978.4 316233.7 196518.4 219841.4 393011.7 268291.5 512143.2 250069.7 0 1740062.5 253388.7 312247.8 0 0 475.2898_186 C09023 Agroclavine 2M-H Unique NA 475.2898 186 4 475.3065_183.5 6168352.3 6374850.2 6415455.9 6317138.4 7977319.6 11159748.6 6496081.6 8154142.4 8482459.8 11681811.1 5087917.6 6392920.2 8915049.3 7382185.2 8882132.8 12943156.2 9398981.7 11186961.2 7861949 8174863.2 7160095.8 10900058 5927788.3 5284260.8 6740735.9 6864591.8 6873263 6239272.8 10732234.8 4818930.1 10272216.1 8500873.7 8967086.3 4365973.9 15351423.9 8384923.1 7879066.8 5969352.4 8207419 12246139.5 6884350.6 7813204.1 10927212.1 7232320.8 9073166.1 11910771.4 14672980.7 7741558.5 6139804.9 6070585.6 7410132.8 7518561.7 7283030.4 7162745.2 16129036.7 8890002 6920194 9593476.8 9171987.2 8128321.1 14125552.8 8674507.3 7584154.7 12849005 12351669.5 9194119.1 10978435 5313258.9 9103729.7 8364734.8 7805820.3 12655548.2 8155550.5 7721942.4 7019479.4 7015888.9 7404166.5 6899210.4 8098403.1 7082150.7 6566645.4 5200698.4 10643720.2 6140910.6 6750264.7 9465091.5 7730930.2 6333623 12327848 4860351.5 6450733.1 5893814.6 5144522.6 6100155.4 7091324.2 8799048.6 9159792.7 6111291.1 5972457 7144427.2 7460469.5 6652793.8 6797997.4 6182686.9 8018067.4 5621755.1 10869524.3 10056028.2 7384999.1 8652645.2 9407545.5 12645210 10911730.4 8353749.4 8662770.5 6305294.6 7315009.1 7416154.3 10029314.8 5755737.1 9166925 11934155.5 10403710.8 6826270.7 6088120.3 5538167.4 13647212.2 8838135.8 5794388.8 6999251 5946081 8695382.4 9270804.7 18585304.2 6152155.6 6168000.9 8045329.4 0 5709731 6842000.4 8948193.9 8127083.8 8500545.1 5997252.8 10373613 5649548.4 7778032.5 7863876.4 7244686.9 7502773.4 7295042.2 6127709.4 7526551.8 3263674.9 10914579.9 7352050.1 6449245.7 8180089.7 7795080.9 7816410.2 8917241.3 8141098.5 6464109.5 8983705.1 6545790.5 18015295.1 6913157.1 7874785.4 5566640.5 6890666.8 7035973.3 9636607.4 6745827.6 6986815.5 6169829.5 8035766.2 7015972.1 6714453 8576329.1 8346367.1 7102363.3 9630973.4 6887838.7 11533847.8 13486007.6 9315211.7 8461712.8 8493170.4 6340872.6 8487773.6 6430379.6 7181652 10902125.5 16129844.7 8222456.2 8030723.2 8561458 8724535.5 6954341.3 7389222.6 6602048.9 6682803 11738701.9 9064386.6 9025498.5 11802037 9184301.2 8750738.4 8894213.2 8538125.9 5557265.5 6698287.5 9608289.2 7358280.7 5132976 5093715.9 9481590.8 9776460.1 5342219.5 10736612.3 12021540.3 10059830.3 6501558.1 6195982 7964102.4 11237529.8 5146469.9 3678577.3 4984568.7 9380667.3 12531404.6 12656868 7262845.8 4055813.7 0 6790991.4 6904671.4 10426380.4 9722520.3 8093612.9 8252696.3 11027561.1 8911417.9 6760404.1 6301556.7 7960943.8 7781150.1 475.3065_183.5 C14928 17-3-(1-Pyrrolidinyl)propyliminoandrost-5-en-3beta-ol acetate M+Cl Unique NA 475.3065 183.5 4 475.3277_98.7 356395.8 82102.9 330053.3 329081.7 99973.5 1930587.3 89595.1 89878.5 79760.4 0 0 78704.8 389475.5 135416.1 136485.1 92950.9 0 0 68206.1 81714.9 0 421461.7 114746 114126.4 119685.5 371569.7 359855.9 80552.8 463141.7 0 0 84304.7 0 0 0 0 0 0 55862 470765.6 98375.7 407802.5 134226.7 61220.2 82762.4 2156236.9 0 63058.8 345843.4 328185.5 113704 0 887588.6 920341.9 72801.1 529810.8 0 594019.3 72098.2 83810 0 142369.5 483578.1 46711.1 0 0 805489.2 27614 0 0 175062.1 0 399194.9 13065.5 864028.4 836014.2 0 569090.4 37369.4 0 0 13808.9 153327.5 0 123549.1 659879.7 9343.5 145832.7 49759.2 0 29726.8 0 0 22865.7 892775.2 0 0 781230 701418.9 0 63641.1 704378.6 677730.5 81239.7 0 1210407.6 0 0 0 0 128696.4 0 74212.6 18240.6 0 28942.2 136952 114865.2 0 571156.9 0 92109.5 0 668605.8 411688.5 145441.4 0 0 0 0 0 0 38785.3 105357.8 0 0 169744.4 0 45576.6 0 0 24301.1 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0 416037.5 1529970.7 38882.4 31083.4 2526877.9 1313228.1 1070246.7 1113737.8 0 1543812.9 2365957.8 1324148.8 0 1889205.3 0 27957.3 2613955 2969901.6 2444849.8 1353773.4 1825981.5 0 1267847.3 2844646.6 419439.6 1099129.9 106817.6 513869 138760.1 1547542.4 3222175 1205389.7 0 2226930 3086666.9 2138476.8 0 0 0 0 0 0 1718920.5 1795249.1 1881830.9 276072.6 1807044.2 3064828.3 2853859.1 0 1487553.3 1980019.7 103544.1 1984208.5 224930.9 3472417.2 1324620 141546.3 2212977.4 0 6357.7 2061751.6 0 2531052.7 1001726.4 1138310 1178833.7 1562817.2 0 620859.7 2199002.6 1770807.8 2552252.8 0 2908320.6 472235.9 0 2165356.4 1205697.6 690914.8 166753.7 83545.1 69599.3 661243.4 1117008.3 2667085.6 982768.7 174637.6 0 1907698.3 0 1129641.5 248592 3043615.5 0 866346 805913.3 239593.8 2076196.4 2044671.5 1289953.9 0 1298014.5 696534.3 2945597.8 2851349.2 0 2717780.5 462651.9 1084259 936085.2 2052729.8 2146799.8 906386.3 321861 0 522996.3 158750.3 740359.1 3058754.1 1477452.6 154775 656157.6 0 0 657219.6 283363.7 325982.5 1762774.1 265005.8 0 4000156.5 2140909.1 1181670.9 435599.3 1490721.7 0 0 0 0 1470179.1 2060704.2 1393747.6 787480.7 2260152.3 1513828.2 992518.5 533658.9 3050523.8 0 374355.4 1051667.3 183735.7 1205207.6 679457.4 2359772.4 3333078.7 0 1590621.7 1178428.9 1148146.1 1063688.7 1794652.6 3217212.6 840180 438078.8 1089763.4 118464.7 1931862.6 4344365.8 1699578.9 210091.8 226527.8 0 881456 891402.7 1844476.5 1631274 46395.5 91159 1061430.9 2620971.5 1862500.4 2223655.1 0 0 475.3787_280.5 C19656;C20716 Sarcoaldesterol A;(3beta5alpha6beta11alpha)-Gorgostane-35611-tetrol;Protopanaxatriol;Dammar-24-ene-3beta6alpha12beta20-tetrol M-H;M-H Multiple NA;NA 475.3787 280.5 3;3 475.6501_21.7 3252492.6 0 5934412.5 7166342.6 5955117 6269032.9 5135693.3 10028438.3 3460731.1 12565860.4 2888473.8 5114303.6 9475310 3263105.9 3376818.5 4294243.6 2782521.6 3173988.6 4722407.4 4826404.2 3126441.4 2010442.3 3781870.8 4438303 4425733.7 14492782.3 1085316.5 277306.4 3353383.8 2361123.4 4505375.6 4232544.5 3101262.4 6140291.6 3651242.3 3659878.7 7391549.7 4302554 3730203.7 2904366.9 2641770.6 3848496.1 4752102.8 2252255.6 2792384.8 4197886.8 4716681 1853576.4 539004.7 9524895.2 0 822183.7 0 3997931.6 9468193 3313872.9 6092860.6 4081159.3 3316292.8 2440744 3418580.3 6310797.3 4734110.6 6126568.1 3363115.5 4381285.4 3814482.6 4677923.8 4205131.3 2925659 4717654 3303195.6 6883810.5 5431958.2 2752881.9 1304888.5 4648813.2 6714259 3529621.7 3578747.9 4992559 4042759 3443909.7 3786806.1 6316702.9 8148540.4 3441419.4 3995461.1 2850435.5 2436374.8 3644931.9 3492100.2 2377744.8 3130246.6 3305675.2 3339363.4 15312585.2 15673874.2 2889616.4 1409783.9 194603.8 789541.4 665398 3990805.3 4253471.4 2921646.2 6161515.3 3754604.8 4189610.7 3433362.4 4862493.4 3258543.2 3374299.3 4289641.6 3628161.5 7721715.7 4132137.6 2444626.4 3419414.4 3428912.2 5038482.6 4674060.7 3819447.8 4884743.5 3859932.5 4460906.6 4614066.7 13455560 3121407.7 2504130.8 3885599.9 3022812.9 3302065.1 3144063.6 6048887.3 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459704.2 514307.9 570969.6 503038.3 552725 498655.3 490092.4 487360.8 513070.8 499282.2 494891.3 501125.3 462706.3 484540.9 450423.9 500150.4 461434.3 492051.3 474532.9 570856.2 397166 414036.6 477609.4 508334.2 481482.3 580470.4 596311.5 572198.4 562149.5 488223.1 570221.6 579803.8 574073.6 560552.7 521609 517595 502729.2 485422.6 465318.4 514788.7 482222.2 454583.5 465465.4 0 480586 523153.2 474402.2 523222.4 487381.6 498397 481299.9 442377.8 487940.8 423996.9 499137.1 504865 481354.4 502615.5 534914.1 472146.9 401303.4 531873 466139.8 405732.7 453066.4 383306.4 439054.5 466922.9 427707.9 483601.5 469688.6 508861.2 487844.1 470270.6 475.8822_196.8 - - - - - 475.8822 196.8 4 475.8853_31.5 0 8021098.9 5118427.2 4673459.4 0 1209261.6 0 0 0 0 0 522000.5 0 0 0 0 3293553.5 1248947.3 0 0 2973847.5 542536 0 0 0 4105314.5 3140405.3 0 0 0 0 0 0 0 557530.3 2345586.4 0 0 0 0 1045422.5 2608318.3 0 2291389.7 1179366.6 0 7152148.3 795111 4567292.7 3977017.5 4371264.2 6365939.6 3990181.1 3831955 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612271.5 675009.3 646290.3 540795.5 0 0 693277.5 593156.7 580256.4 517390.4 692627.6 575522.2 362175.9 779665.4 496172.2 476437.9 385131.7 487408.7 365044.6 411831.9 468065 434358.2 406460.7 490375.1 458954.5 506439.5 438946.9 0 5246513.3 294145.9 32375 0 0 562516 546076.1 548235.1 538462.8 349678.4 415000.8 397586 603516.8 476684.1 508909.3 619560.9 798708.7 479135.4 486691.2 392130.5 424956.9 646647.8 527489.9 423396.1 348807.8 0 0 419955.5 646708.9 714443.5 461647.2 598205.5 346906 717143.7 430666.3 611815 483979.1 612569.8 673242.3 711502.5 648762.1 801878.6 677883.4 552923.4 498392.6 392644.5 555153.1 442727.9 4164202.9 1885976 2709086.9 316764.6 989044.2 1158889.3 709367.7 752580.8 661713.5 654963.5 548057 463637.5 757972.2 637531.6 496168.8 614167.1 517622.6 482181.9 488407.1 766396.8 575956.9 509467.4 435151.4 430916.1 388634.8 505180 2440208.3 502731.2 323560 701640.8 507187.5 558342.8 618441.5 382012.7 508967 499881.5 519624.5 365233.3 711834 598863.5 0 501506.6 504143.5 694671.5 630693.7 528822.7 534088.8 618054.4 354467.9 4793094.4 0 214844.1 0 3499330.7 0 755171.2 566327.6 1427168.6 699713.5 482060.9 1142457.3 690987.6 758667.2 765289.3 334674.1 183555.6 765596.7 462612 1801379.5 848922.6 778360.1 761737.5 677630.4 958645.7 370022.2 715672.6 655433.2 473683.1 844309.5 245797.1 613988.3 550803.3 168316.3 484732.7 752582.4 1371095.6 963929.1 372617.3 217286.4 903996.3 496311.4 336697 233837.9 297312.1 488213.4 642180.6 402529.4 1248356.8 392556.1 0 0 0 364832.8 3462345 3178748 722830.1 433519.1 553182.4 763058.8 570159.4 389597.3 344996.3 272518.9 497881.6 506416.4 478267.5 438249.6 505111.2 412406.5 411360.6 508008.9 444501 346498.9 289681.7 304198.6 1553575.6 2247363.2 243747.9 753913.1 412583.8 538387 615057.1 325456.9 306428.4 322253.5 428586.3 362070.3 0 397247.2 481450.3 1033035.6 519547.3 530618 509298.7 529483.1 538423.2 0 1067381.2 243061.6 957800.9 475.9702_76.9 C08070 Miconazole nitrate M-H Unique InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N 475.9702 76.9 3 476.0872_198.1 1352382.6 829302.4 1047374.3 825696.7 741732.4 895385 1760422.4 1653861.2 1198175.3 1111373.8 2088700.3 721887.1 689705 827103.4 1106072.3 989224.5 961787.3 999915.9 2626044.8 932004.5 778546.8 2218599.6 1733640.9 1046940.6 943719.9 952801.3 950829.3 1967174.6 1915110.8 1041307.5 914573.1 1678367.3 1347652.2 854135 840660.6 1382009.8 820192.2 921843.1 1855607.5 796702 898612.3 732090 986197.3 845942.1 1720786.1 1112022.3 978963.5 1693524.3 873941.8 816335.6 1159860.8 854271.4 929469.9 947472.5 993561.8 2212140.4 965520.8 1235051 652631.9 732859.4 1691219.4 1639919.2 2249570.8 1164809.4 2157213.7 989794.4 1127424.4 831884.8 612821.4 739164.4 1445022.2 990316.7 869053 847544.7 925993.5 990985.8 1158716.3 1045799.2 1517654.6 705289.2 2385797.2 967968.8 970454.9 963749.2 1547818.1 1445317.5 1465157.1 1124290 647685.8 709043.3 1920252.7 2018923.8 1188933.3 975911 959844.4 1884806 823459.2 1006603.7 887187.2 935288.1 1016777.8 934624.3 885637.8 583663.2 1427122.1 1662049.3 1170226.8 758185.2 1609597.5 1088596.8 1120114.6 2434278.6 1172838.7 2097263.2 1693167.8 974803.1 655606.5 959682.9 812563.5 911670 1084617.1 771287.5 1521999 1007963.8 822827.2 1275302.1 2067508.6 1621963.6 1655518.9 925106 1202138.4 903590.7 927714.4 2393841.5 1100718.3 852295.9 1100548.7 490510.8 980423.6 2030158.6 863781.8 1258137.9 1571754.2 1376592.9 903073.7 1262600.8 891861.8 854071.6 831815.8 1101886 773555.6 804523.7 1056229.2 502860.9 1485009.5 1027169.4 1365279.2 933552.1 726646.3 903669 754417.2 1475142.8 1652042.7 956450.6 998705 890037.9 1013064.8 1048376.6 2258060.6 1876214.8 1226732.6 2559865.7 853757.8 996061.1 1218525.8 1957125.3 1025210.3 972089.4 651337.3 778708.3 1831276.2 659577.4 1258455.3 1674106.2 1042860.2 1069555.2 1929108.3 1446858.5 669301.7 946388.2 1577138.6 808999.4 1689363.5 1004213.1 1582654.2 996345.8 995919.2 698704.4 1169417.5 989210.4 1136506.3 980407.2 1157157.1 1377987.3 1626139.2 1086513.9 877911.9 986158.4 1331658.3 928714.2 1747106.1 3047460.5 1186030.1 2757189.9 1015272.7 897136 1033717.1 897870 742140.8 1144435.8 1204453.6 883200.9 924457.7 959598.2 1022097.5 1492558.7 1134998.2 960823.8 707167.1 1102135 1005544.8 1061035.4 961233.4 655294.1 880797.4 774805.2 1468594 1768815 917179.9 719083.2 1426420.2 1977515.9 1140381 929220.1 929393.2 1000901.4 1378157.7 476.0872_198.1 C12948 Mazaticol hydrochloride;KAO 264 M+Cl Unique NA 476.0872 198.1 4 476.1824_73.7 825113 0 0 0 1407839.8 458437.3 1207927 0 1451726.6 1106441.2 0 1304464.2 508308.2 1180760 2875882.4 0 907153.8 1397609.5 0 0 0 997445 683991.7 0 449795.2 0 0 1105504.1 1111204.3 0 813624.1 379399.5 0 889923.2 2134959.1 400393.4 490785.5 751609 839818.2 684794.7 1100287.4 1236355 2282393.9 463193.5 1311421.2 453961.4 0 0 0 0 299420.1 153194.1 0 0 1080535.6 0 0 1150204.2 0 107535.2 410749.4 0 0 0 0 0 1110635 0 1270689.9 0 0 2314891.2 1019985.7 1062515.6 0 0 0 1225756.1 1101430.4 0 0 255063.8 0 0 1193619.4 991740.5 1208516.1 0 0 772835.3 0 0 1189645.8 1020256.8 0 663259.9 0 0 0 0 0 0 0 914175.7 0 0 1366263 0 0 665797.7 2457914.4 0 677776.8 0 0 1517198.1 964293.5 417220.3 0 348639.5 0 0 0 0 551280.2 0 0 549487 0 0 709200.9 1088314.4 0 0 704721.8 1281516.8 1461012.8 610860.1 0 457579.8 852296.8 1721753.4 1327514.9 0 0 860383.2 0 0 0 0 0 0 725378 579860.8 0 1112339.1 354507.8 822558.7 327715.3 656575.8 1548145.4 961919 125061.8 738526.8 1613819.3 2415648 0 0 0 372159.6 0 0 1412050.2 0 0 2125272.7 0 1149780 1067322.1 1079477.1 0 1218076.4 0 2080441.3 0 405984.5 0 819264.4 0 948205.9 746699.3 0 676124.1 1147520.9 412283.6 986221.8 0 0 0 103624.6 0 0 1912598.1 0 1399330.3 1789270 625978.6 0 1573231.4 0 0 0 1651107.7 2000765.7 0 925191.4 859720.5 999882.6 0 1470498.8 0 706391.8 0 18100.6 0 638044.1 0 740153.3 346482.7 1060737.7 1413789.3 1424514.7 427498.4 485423.9 0 664757.9 947396.1 0 0 503823.4 895510.3 0 0 0 0 0 978148.2 476.1824_73.7 C20134 19-Chloroproansamitocin M-H Unique NA 476.1824 73.7 3 476.1943_186 1414426.5 797650.4 0 0 450077.6 940032 1089799.4 0 1039429.4 1197561.2 929266.7 0 847407.5 783672 740751.2 874885 1335125.3 1026760.3 0 0 0 0 1275724.9 554295.2 2342935 0 328270.5 1691611.6 876729.7 1144215 1236071.1 1474587.3 0 0 945079.3 1178757.5 1166301.8 984069.2 864338.6 979830.6 574826.2 577073.4 490240.6 1140853.5 0 529063.9 0 0 0 0 0 0 0 770915.6 0 0 1170612.7 861123.5 1161196.5 0 1335110 1523861.4 0 0 0 779854.8 322588.9 1023226.1 0 1409141.6 0 971990.4 829183.6 897066.5 0 0 2047832.5 0 1631896.6 696154.5 0 1092284 1298312.6 0 0 783374.6 0 0 863820.8 0 650602.1 0 906824.7 736985.4 0 669048.8 688945.9 0 0 0 0 0 0 1055924 0 0 850203.2 773864.7 880407.8 1033526 724633.8 1508468.6 828137.8 0 0 797683.3 0 1204300.5 812153.6 758271.2 1173924.8 0 0 650231.1 527526.8 0 0 1332422.6 0 0 0 742907 0 0 0 1770268.2 1206512.7 420115.5 2068182.1 1209133.8 1111236.4 367834.2 817428.4 986938.9 693919.9 1034549.8 0 0 0 0 0 0 1097813.4 700890.7 1440322.7 1617538.1 962917.6 2672542.7 680440.9 850545.8 806027.4 876027.6 954398.3 1151224.8 859591.3 1357331.5 0 0 861267.8 0 804275 0 686874.7 0 0 712777.2 1008461.9 898469 745863.4 1098821.6 0 670454.2 1135383.6 752337.3 1134912.6 0 0 957572.6 1704848.7 795484.2 667725.3 0 711902.3 0 1019017.1 578086.8 767829.9 0 0 0 0 0 0 1261590.9 1766354.3 629469.2 1697706.9 0 0 0 0 0 729746.9 0 0 0 0 804933.7 0 1042177.3 0 936029.1 0 0 1318970.7 628449.1 0 754987.5 818756.2 978210.8 0 0 494856 0 487389 1100440.2 0 1294414.4 0 546966.1 0 0 0 0 0 0 0 476.1943_186 C15626;C18010 GW 1929;Deltorphin A;Dermenkephalin M-H2O-H;M-2H Multiple NA;NA 476.1943 186 4;4 476.2703_195.9 0 0 1679209.7 2084235.6 829277.1 0 0 3395456.5 0 0 0 2293787.1 0 0 2039622.6 0 0 0 6208370.1 0 0 4471548.7 0 1834518.3 0 2791098.5 0 3941637.8 0 3896695.3 0 1580757.3 4573533.6 0 641137.1 0 3637625 0 0 0 0 0 1587887.7 0 2352198.5 0 2392131.1 2650425.2 3210260.6 2204428.9 1678005.1 0 0 0 675292.9 0 0 0 0 0 0 0 0 0 0 0 30068074.8 0 0 0 88095125.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2978534.3 2587078.5 1807258.9 0 2790408.7 2223449.2 0 0 0 0 0 0 0 0 4812946.5 0 2082319.6 0 0 0 1735315.9 0 2464342.5 1331396.7 0 2296359.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926103.8 0 1722670.9 0 0 0 966829 2254369.1 2408569.5 3356541.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2935413 2451463.2 0 1737241.1 0 0 0 0 0 0 0 0 0 3314713.1 0 0 0 0 0 0 0 0 0 0 2002980.1 2641943.6 0 2429702.9 0 0 0 0 0 0 0 2023475.9 0 0 2334685.8 0 3446734.8 0 0 0 0 0 1721356.4 0 0 1894087.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2686978.8 0 3705024.8 2048126.5 0 0 0 476.2703_195.9 - - - - - 476.2703 195.9 4 476.2782_198.2 236565788.3 138718636.8 162073496.3 156489935.7 112571782.1 137013215.2 282330457.4 284657641.5 196552986.1 216985136.8 360788172.2 127484524.8 107811011.1 134292603.8 179550349.1 187313557.2 159133962 130602781.7 431952768.3 141404686.3 131117504 353921766.7 283284810.8 170829759.6 171805597.7 172408254.5 169305381.4 379106031.3 326398296.4 215371758.7 163971290.4 307762029.2 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158075.5 0 0 0 0 0 0 0 0 815153.2 0 0 86141 597284.9 0 395511.4 0 0 0 262284.1 589114.7 75277.5 0 0 0 174288.6 0 0 0 0 0 0 0 879257.7 639026.3 48745 198019.2 0 0 165638.2 0 221397.9 0 0 0 0 0 52915.6 79548.4 129102.2 0 106422.3 0 63614.4 0 595096.1 0 119450.4 134755.7 684801.3 0 0 293037.8 610281.3 175750.1 0 0 390627.7 0 340344.1 0 0 0 275740 162924.9 0 0 0 0 0 0 301849 83562.6 0 0 200992.3 419889.5 335650.2 0 567310.5 0 0 0 0 0 0 0 102135.5 278423.9 0 116199.2 471608.8 0 0 0 217540.5 0 0 172861.2 0 190203.5 0 73197 181056 98375.7 232381.1 187353.6 0 0 0 0 704232.3 247996.8 0 100840.1 1192477.8 0 0 0 0 0 0 0 99496.9 0 0 0 0 0 0 0 0 0 0 0 204522 150751.8 0 0 480477.8 0 0 0 0 0 0 0 0 543002.1 308083 0 0 0 0 0 0 0 0 0 0 0 153835.2 0 0 0 350241.1 477.1538_48.8 C10474 Lusitanicoside M+Cl Unique InChIKey=DAELTTGCCPRYTP-UHFFFAOYNA-N 477.1538 48.8 4 477.162_36.1 0 0 0 0 0 0 0 0 774143.1 0 1160620.2 565448.6 0 1179920 1207706.1 551385.3 810370 0 870665.4 0 0 810138.8 0 958776.8 0 0 0 2035250.4 326854.9 1372257 1422528.2 0 516765.3 0 1462688.4 136598.2 734168.1 0 464492.5 0 415366.3 1409388.6 1381794.7 277951.3 520195.9 1741702.9 1010407.2 1712452 0 0 0 0 0 0 1030473.4 0 980573.1 529857.8 0 0 1191117.8 0 0 647509.7 1728157.5 840889 1178109.5 1598296 0 0 845709.2 795608.2 2183013.3 0 0 0 0 1487355 339205.6 0 1158680 0 1279559.9 423250.9 0 477291.7 329299 896900.3 0 1219427.3 467718.9 1063284.6 0 0 0 694396.9 0 0 0 0 0 0 0 172870.3 1262891.3 1182665.9 488893.7 635817.1 551814.1 1295638 0 705048.4 0 394397.7 0 0 0 0 0 0 0 0 699293.8 0 0 0 0 1402531 1059114 713294.1 1096805 1195265.2 2771444.8 431216.2 0 1335273.5 0 0 0 957945.8 726280.8 0 0 1448874.9 1000779 0 0 0 0 0 0 0 1177373.4 629647.3 548892.7 0 515717.6 727878.5 637627.4 0 1243326.3 1005693.6 0 0 1134943.5 0 406689 543024.3 630154.3 935662.9 0 579612.3 0 0 0 0 575407.3 0 1415688.9 1043477.2 856751.7 566717.2 760683.3 2936104.2 509830.7 1045399.4 2500160.3 917660.9 625822.7 690608 1290223 963021.2 1635271.8 870655.5 704881.3 790534.2 0 0 0 0 0 0 0 864238.9 674924.9 570145.5 471758.4 1055549.7 588090.4 0 545574.6 746087.8 393353.4 0 0 976715.8 818732 2330644.9 0 556899.9 1015256.6 525684.8 0 0 749236.9 807328.8 810465.2 0 0 1349150.3 2262183.7 0 0 0 0 1277203.3 492558.1 1069906.6 2558267.1 1059421.7 0 464618.8 996939.3 0 0 1464461.5 757890.8 477.162_36.1 C16725 Deoxypumiloside M-H2O-H Unique NA 477.162 36.1 4 477.1847_187.5 0 288631.1 0 320889.1 153888.3 0 0 0 0 198025.4 0 282941.3 0 240303.3 240760 0 0 262607.2 151722.1 0 0 0 0 97423.7 0 241154.4 0 0 0 139724.2 0 0 53550.2 0 71003.1 23569.9 65758.5 0 0 0 0 91065.8 459041.4 0 0 0 0 0 254571.7 0 362610.2 0 297200.8 0 0 0 0 0 0 0 0 0 0 0 0 0 163839 0 0 0 0 121717.4 0 0 0 0 0 0 0 0 54334.3 0 0 0 0 71178.4 67845.3 0 0 128626 0 138073.5 124629 0 0 0 0 0 0 490271.8 228013.5 282860.2 287333.9 97534.3 0 0 8359.3 4083 0 0 158580.5 0 67546.5 0 0 0 89162.3 164690.9 287832.2 0 249660.2 0 0 301179.8 0 0 0 0 55380.2 73948.5 0 78702.6 0 0 0 86542.6 0 0 0 0 463173.1 0 386355.3 0 0 0 0 0 0 0 0 0 0 181889.2 0 0 0 0 0 0 175143.9 0 0 0 50729.9 0 0 0 166411.4 0 0 0 0 392161.2 0 0 0 0 352887.1 0 0 130488.1 0 8685.8 0 0 0 0 16191.1 0 0 0 0 0 0 0 124698.6 0 235984.5 0 0 0 0 0 15623.8 0 0 0 16022.8 0 0 0 0 0 0 174374.3 0 0 0 185476.3 0 0 0 0 248451.3 367454.5 206498.1 0 0 28555.8 0 175879.8 0 0 0 0 0 0 0 0 0 0 0 0 0 265902.9 114616.8 477.1847_187.5 C03954;C14481;C14633;C14656;C14678;C17444;C17445 N-Hydroxy-2-acetamidofluorene;1-Hydroxy-2-acetamidofluorene;1-Hydroxy-N-2-fluorenylacetamide;N-(1-Hydroxyfluoren-2-yl)-acetamide;7-Hydroxy-2-acetamidofluorene;N-(7-Hydroxy-9H-fluoren-2-yl)acetamide;3-Hydroxy-2-acetamidofluorene;N-(3-Hydroxy-2-fluorenyl)acetamide;5-Hydroxy-2-acetamidofluorene;N-(5-Hydroxy-2-fluorenyl)acetamide;Kurarinol;Kuraridinol 2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA 477.1847 187.5 4;4;4;4;4;4;4 477.1851_71.1 0 0 0 0 126731.9 15245.4 0 0 1288006.8 271271 0 349697.9 0 313290.7 704225.8 0 1326.6 246544.4 0 0 122454.8 0 0 0 0 0 0 0 224172.6 0 20465.3 0 20700.9 0 310881.9 22421.8 0 0 398955.5 0 1462035.2 945069.8 645181.2 0 5314.7 10611.6 0 40481.3 0 0 0 0 0 0 0 0 0 1104698.2 0 0 0 0 0 0 0 0 79369.1 0 0 0 0 239887.2 200552.3 256019.3 0 0 0 163467.7 0 0 68857.7 0 0 0 229689.3 105686 124519.5 0 0 136258.9 0 0 346175.5 0 0 0 131596 0 0 0 51011.4 0 0 49262.2 0 0 37547.5 106444.7 91570.4 0 590363.1 0 359106.6 0 0 0 150943.8 77790 69720.6 0 320275.6 0 0 0 0 0 0 0 0 75203.6 137240.4 273405.7 1957043.7 0 96307.2 145247.8 0 0 0 0 318249.2 0 294167.9 560783.5 83116.6 0 0 0 0 0 0 0 0 70355.4 0 0 82134.7 0 0 0 893511.2 0 0 64524.7 205066.7 0 0 0 0 0 0 39638.3 237064.5 0 0 0 0 0 54562.6 1133778.5 0 307944.3 798691.8 455277 30976.9 0 0 27448.2 18062.7 0 24662.8 0 0 1150098.9 0 133991 0 0 0 0 0 0 0 0 0 18698.1 1316344.6 0 165980.1 0 0 0 517248.4 0 0 231060.3 277778 32214.7 0 33330.9 0 1161162.9 0 0 1874.1 47291.8 0 0 0 488884.9 0 337626.7 0 0 0 0 0 0 0 0 0 0 443440.2 0 0 0 0 477.1851_71.1 C03954;C14481;C14633;C14656;C14678;C17444;C17445 N-Hydroxy-2-acetamidofluorene;1-Hydroxy-2-acetamidofluorene;1-Hydroxy-N-2-fluorenylacetamide;N-(1-Hydroxyfluoren-2-yl)-acetamide;7-Hydroxy-2-acetamidofluorene;N-(7-Hydroxy-9H-fluoren-2-yl)acetamide;3-Hydroxy-2-acetamidofluorene;N-(3-Hydroxy-2-fluorenyl)acetamide;5-Hydroxy-2-acetamidofluorene;N-(5-Hydroxy-2-fluorenyl)acetamide;Kurarinol;Kuraridinol 2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA 477.1851 71.1 4;4;4;4;4;4;4 477.246_167.4 0 0 0 127672.4 183251.6 120904.1 124145.3 136609.4 127684.4 176529.2 0 0 0 0 0 104825.5 0 172563.8 191574.2 137125 148196.8 114534.7 0 111887.9 0 0 0 0 0 98350.9 209877.5 181631.9 0 110114 262274.9 0 92186.3 163283.3 192528.1 168258.1 117201 136341.7 127070 0 0 147305.8 140195.3 514094.7 699503.7 0 0 168012.4 117354.6 0 237933.6 0 137698 127881.3 0 114576 0 218609.2 0 663204.5 106254.5 136324.6 93042 91538.1 0 288528.6 300802.3 249027.6 0 119357.2 0 0 0 60175.7 0 0 0 0 310017.1 53424 141026.5 75275.1 172592.7 0 393027.8 115406.1 134854.1 217468 116881.7 0 57281.5 333393.1 102921.6 0 0 189868.9 576591.6 0 0 88707.2 123226 83156.7 0 0 127387.3 366693.3 97005.8 198238.3 100690.3 219278.7 0 240921.6 100521.8 113725.2 105072.8 160861.4 124555.1 0 213431.2 149130 201693.8 0 0 0 0 232873.4 36863.8 376877.5 217415.9 161070 28284.6 0 118120.9 0 0 0 0 0 207933.9 64059.4 153423.9 0 0 0 276642.7 203652.3 0 0 0 104999.1 0 0 0 0 0 155973 136779.7 0 0 102993.1 83845.8 193664.9 134820.2 167083.3 0 107187.8 0 75084.6 0 0 0 140750.3 0 98757 165904.7 0 0 133445.6 0 0 167080.6 153474 266091.3 147189.8 154883.5 164266 198749.2 0 323349.6 194827 170247.1 85030.8 739975.6 0 0 0 0 0 189222.3 0 133440.2 140975.3 56185.6 130231.3 141698.8 0 133099.4 0 153518.7 139788.9 679026.8 151841.9 162950.4 215577.9 0 0 0 126688.6 0 0 110644.9 160089.5 62788.7 152420.3 0 307642.4 195794.1 372698 0 0 0 0 0 0 68885.9 129323.9 0 0 152802.3 0 0 165171.4 0 477.246_167.4 C05951;C17543 Leukotriene D4;LTD4;Chikusetsusaponin V;Ginsenoside Ro M-H2O-H;M-2H Multiple InChIKey=YEESKJGWJFYOOK-LDDGIIIKSA-N;InChIKey=NFZYDZXHKFHPGA-UHFFFAOYNA-N 477.246 167.4 4;4 477.2601_77.9 188028.6 0 0 0 179359.5 277659.1 0 319650.2 256223.2 840835.7 148643.4 232378.9 0 116045 163411 0 150407.5 257212.3 792256.3 228343.9 406582.8 262005 0 297649.1 175276.3 0 0 681246.5 209155.3 137525.2 194642.3 341462.6 334366.6 359059.3 287907.8 335703 345007.1 173458.2 52511.5 318408.1 138279 290146.2 176392.5 0 922822.3 362953.6 64353.1 0 0 0 0 0 0 0 200759.8 308354.7 335310.1 324174.6 205981.8 230547.3 208446 328643.6 331247.6 205363 184151.5 309053.3 195523.6 243582.4 178200 238966.5 342028.9 169428.2 0 0 0 0 0 293745.8 128517 0 206441.9 0 231477.2 236675 1043683.9 168231.1 957703.2 188746.1 410721.9 152920.6 0 178383.5 0 0 212945.5 145634.7 659214.3 0 0 0 0 0 0 184568 264674 210607.6 520818.5 110945.9 393178.8 443242 585404.9 148264.9 561777.1 171287.8 153620.7 477080.1 250867.5 132614.5 86366.6 591055.8 149775.8 258398.1 0 0 274693.9 0 324436.3 0 0 358952.5 0 465318.8 55547.2 109535.7 3793.5 387585.3 492296.4 0 592232.8 0 214403.7 512720.9 251462.4 0 145480.7 0 0 0 0 0 0 0 127500.7 0 891376.6 0 0 486638.4 365696.7 111216.1 145448.3 0 0 138904.9 0 441015.9 435427.5 118914.9 108271.1 0 178548.1 0 126232.2 0 0 489645.1 0 0 125087.8 566615.1 0 326873.9 0 0 0 198900.6 335702.1 0 126252.9 104929 223088.4 0 267075.3 0 304925.2 590138.9 0 0 0 0 0 0 674833.1 0 112334.6 508733.9 153050.1 404628.8 196753.7 170498.4 0 0 694308.8 257002.6 267852.4 18586.6 320573 296459.1 0 0 454827.3 308717.5 0 0 87315 37900.7 173862.4 304784.5 655524.5 92900.1 348546.9 194224.4 0 511549.3 0 30792.5 421070.2 0 297814.3 357318.6 0 0 331966.3 0 0 0 115722.6 477.2601_77.9 C15742;C17703;C20340 Cyanopeptolin A;Antibiotic G-418;G418;Geneticin;L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M-2H;M-H2O-H;M+Cl Multiple NA;NA;NA 477.2601 77.9 4;4;4 477.2816_198.2 54570264.8 34362261.5 35320446.7 36028413.9 26829132.4 33011115.3 69021855.9 68837513.1 47973362.7 53163553.5 92300469.2 32030837.9 26738892.7 33809263.6 44171377.2 45398034.7 39464898.4 32194671.4 104710026.7 27059599.3 31635977.8 85012321 68575223.7 41831588.2 42938555.9 41964749.5 42582245.4 87664377.7 79767287.9 55291855.7 40531297.1 81946260.8 59848298.3 41497476.2 53375866.1 62507629.5 33916084.6 42886168.8 80249483.6 37736123.9 44632773.2 35843283.8 41844563.2 38718753.2 67521830.2 49839978.1 48235615.4 67286790.9 38858823.5 41415116.7 46308737.5 39239583.8 39462959.4 38974262.1 48831334.7 106927875.7 48267623.7 54377382.6 27926461.5 36346677.9 69333941.1 75493730.9 107211905 52485290.3 99112985.5 44382639.3 54219603.8 34432498.1 31525599.6 35397145.4 70277601 47796425.1 37316526.8 38649386.5 43964992 43433146.2 47552870.6 40119367 69143745.3 31473369.7 84576002.4 44043847.6 35407489.4 42246014.1 65657734.4 47778948.7 32059922.8 41263664.8 30409714 32925768.3 66430177.7 73118905.6 58303002 45466165.3 45897606.7 65955523.4 35957322.3 42211746.1 39217348.8 42343365.2 35937483.5 42972130 43132050.2 28895733.8 61460244.3 61188822.8 43803221.6 36377845.9 45670011.7 47153520.7 51828364 100739056 47685352.9 73949104 74286531.5 42774927.5 30686036.8 44680140.4 36166180.4 45629649.2 43697353.2 40365185.4 52027530.9 45925292.1 41326199.5 57711357.5 122085874 74799647.1 76363869.4 29536137 45385891 39554829.6 46464609.1 82905864.6 49541987.1 27521785.5 53496836.8 18289478.1 49165084.8 79115872.7 31660318.6 44179807.9 56557866.8 50909894.7 34524743.5 42496831.4 47734835.4 46789111.7 37660532.7 35433792.1 42822757.9 41686935.4 48443115.2 19406461 95214984.9 50455905.9 44103549.4 38123895.9 29479449.3 42694904.4 18508325.6 61130959.4 67752106 32662947.1 44494041.8 37881447.9 35413697.9 45677921 92677873.3 69173329.1 34405481.2 76348839.9 26523946.7 46826901.7 44467236.4 75287315.1 61269436.8 46295031.9 29838493.4 40033298.2 77639898.7 29889291.4 54289597.2 68229451.7 46829991.8 45065560.3 88065192.9 62761402 31413539.7 33922124.5 74824905.7 37879938.4 69516887.2 48352538.9 63561857.1 39472268.3 57928294.3 59105770.7 44954419.4 43159577.6 44445251.8 47066829.6 53038464.3 56202682.3 50122128.3 58665816.3 34892741.3 39974610.6 43129712.5 39818482.1 78630897.9 114467095.8 52508393.2 106766143 40980560.9 37337394 46169506.1 28508202.8 31721524 45315084.7 44399267.9 35399875.7 44405447.8 43217939.8 44575851.5 63147510.4 52721514 42989222.5 26695569.1 47861291.1 37668573.8 48161659.5 46863476.5 27350788.9 40731714.2 34879520.2 54764880.4 74281398.3 45454874.9 32454871.2 75579658.2 101037106.1 48468688.3 45449220.1 43221147.9 46118677.1 63026384.8 477.2816_198.2 C12454 Anatalline 2M-H Unique NA 477.2816 198.2 4 477.3132_190.6 0 4138975.6 44344444.4 16716608.9 13945807.2 4314468.5 74371206.5 0 4229913 22069626.4 0 4092478.2 4285513.2 28293237.3 4243726.6 20662934.5 18273550.8 4336948.3 0 11795260.1 4166681.5 4332487.5 4102891.2 4430735.8 27037331 4157324 0 50629915.5 44374908.4 0 4260923.5 81417951 4272417 0 4522918.2 4593208.4 16042676.3 4086862 30766292.5 17906541.7 33814933.3 16692983.8 4158846.7 30395241.4 0 21933892.8 29476361.9 4193422.7 23543799.6 44657528.2 26880619.7 19544271 0 15205856.3 19435388.2 97838410.3 39073094.5 30452263.7 11990559.8 0 19243088.3 0 0 21511376.6 29766672.5 23864137.2 14264669.2 11866127.1 6086948.8 7291944.9 30169670.1 25439312.4 8554337.5 30159452.5 34598253 33976651.6 37002977 0 18959630.9 14726570.1 80351708.2 16095523.2 0 0 17577195.5 12402113.7 28150822.9 5169273.4 0 0 0 12611731.8 0 23353798.4 24096499.8 10918994.9 7323422.4 21696435.9 14275258.6 33198685.2 7256602.2 21770923.8 21096189.3 17954340.3 0 19463510.6 26486116.7 23916395 23053412.2 0 17973853.1 0 0 44355836.9 52278649.9 0 9358949.2 0 11193062.9 21902853.6 0 0 24708700.8 23584293 27335284.4 40585957.1 0 53399536.2 43339549.9 14704821 13717299 0 0 19036150.2 16346392.1 14813302.2 36564537.7 0 24568376.1 84670755.2 0 28188713.6 0 0 0 26639734.5 30502412.9 31227130.3 0 12030577.3 0 0 46342643.5 1074157 0 32810231.6 0 450895.2 17437151.2 28936252.7 13503350.9 408453.1 0 11594602.9 374242.7 14146704 34547543.9 24799480.6 878404.8 404141.5 0 566136.8 20419245.9 0 0 46030137.5 61554437.9 25065038.1 12159681.3 41186888.4 0 0 26965334.2 43913396.9 16477345.7 15615687.3 515265.8 39344347.7 434507.1 498508.4 68642154.5 20124407.2 0 16699953.2 0 483193.5 514355.4 0 0 0 13922300 40178391.6 30791920.9 24604053.6 15497756 17987411.4 1380038.1 1355698.1 24774287.6 12311381.6 35257422.7 31241480.7 1343532.9 89354842.9 17875445.7 0 20901121.4 14289632.3 0 14597953 36155687.1 1382370.9 0 19535684.8 1349154.6 17212488.3 1589748.6 1244662.5 0 1366540.3 7412850.3 15147082 40320533.1 0 0 0 9859368.3 0 0 0 64292581.4 0 13449257 20756826.9 0 1315189.2 0 477.3132_190.6 C14607;C15808 Testosterone decanoate;17beta-Hydroxyandrost-4-en-3-one decanoate;4alpha-Methylzymosterol-4-carboxylate;4alpha-Carboxy-4beta-methyl-5alpha-cholesta-824-dien-3beta-ol M+Cl;M+Cl Multiple NA;InChIKey=MYWAIWDQTCHPTH-YCIQJMEESA-N 477.3132 190.6 4;4 477.3223_180 1096806.2 0 1240732.7 1618111.6 2039502.7 3942619.1 2378133.5 3180345.1 3791084.8 5328978.9 452044.8 1176752.2 1158872 1464692.1 3302747.9 3812789.3 2246675.7 4308891.7 2857582.2 2296164.1 3558709.1 3411890.8 1883589.6 1170999 2228638.3 1776326.9 1464882 1474903.9 3091524.3 1047685 2547948.7 2734225.5 5357963.9 1810138.7 5522140.4 9170311.6 1367067.1 1801345.5 3658117.2 2878814.8 1701943.9 3560780 4236738.4 2337435.5 4457271.3 5040504.8 4462368.5 1155854.4 1086286 1208201.7 1304223.9 0 1781703.6 1419948 3987526.8 1430491.1 2013899.9 1929506.4 2373242.7 4170891 3201810.9 4341141.9 1695864.7 4103962.7 4233173.2 3819893.4 3885599.8 1545643.3 2489736.9 3629231 3306161.5 5084395.2 3052500.3 3465304.9 763603.8 1620452.4 3053545.5 3291556 2995613.4 2526743.2 1702773.7 2321156.6 3373087.9 2419630.3 3951851.6 4283706.1 3232278.3 1449223.6 3499288.5 1322117.2 2560748.6 2234855.8 515523.7 3316205.6 2843995.8 3610722.4 4151980.9 826126.4 653727.7 1225363.4 1284874.5 993500.7 1242088.8 1952206.7 2126687.4 1226971 4630289.9 4147680.6 2056908 3070414.5 3272594.9 1982446.2 4822219.1 261466 3766152.8 1810221.2 3897361.9 1863239.1 5522476.5 2041398.6 3748025 5025659.2 1644354.7 715450 3269535.8 1627784.4 3897231.2 2995123 2089420.6 1644672.1 1861636.3 4806746.1 5078883.5 5848448 1153707.7 3687351.8 3121893.1 624299.6 3253895 2647118.2 3535684.2 2663079.4 3287220 2452968 3335098.4 2051414.7 2336161.8 2702637.5 2070300.5 897120.6 438921.7 0 2660766 0 8364874.1 1638899 1686693 3005585.7 2493121.1 2532036.7 3532642.2 4012577.4 2696500.4 3794776.1 4005743.5 3345564 2645529.3 2026311.6 2839099.7 1714822.2 1638818.5 2138930.2 2730024.5 256757.1 0 3161410 2543284.8 2103550.7 2974759.8 3511002.8 3599791.3 3842608.7 2536731.8 4858082.1 3109064.7 1891862.1 3133739.2 3305171.5 1247147.8 1966891.7 2571232.4 2031437 5616352.3 6067928.4 3590020.1 3084083.9 2991728.9 210145 651542.5 1964163 2233236.3 2087454.7 2576318.7 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2845120 1174176.1 1964364.2 2985248 1361477.3 1481005.4 3545100.5 1738754.3 1842854.8 2232738.4 2087950.9 2092648.4 2079526.3 1340502.4 1718330.2 2301133 1868049.7 1465860.2 1781370.4 1338287.7 1356389.3 1339071 1889753.5 1390870.3 1235716.8 2532359 1897140.8 1568115 2146888.3 2422465.3 2894455.6 1242362.2 3801428.6 2337591.2 2226955.5 3428634.6 2095339.3 3037274.8 3237536.1 1492285.5 1494802.7 1651743.9 1745014.2 2640256.2 2673855.6 1647542.8 1418610.7 3083272.6 2269606.1 3695885.9 1719520.3 1846737.6 1723896.1 1328469.7 1765956 2127205.4 1712735.6 1363456.1 1784697.7 1195825.3 1421867.9 1844758.1 1512828.3 1522407.3 1187481.9 2925801.1 1837985.7 1462040.4 1431014.9 2912361.9 2576649 1319791.3 3420993.7 2426033.6 3958143.9 1673819.1 3050881.6 2540191.9 2482924.2 0 1397593.8 2385801.9 1861797.7 2142063.8 2992315.5 1614422.7 1165397.1 2789159.9 1443298.7 1885693.4 3028343.2 2599911.8 478.8884_25.3 - - - - - 478.8884 25.3 4 478.9446_237.4 0 318529.1 2255421.4 2290246.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2293690.8 2097023.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2009069.7 1915559.7 426935.7 297457.9 1917853.4 1989558.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2074908.1 2282379.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1948206.7 2145451.5 459363.7 0 1914369 2250677.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1993551.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932384.8 1902141.7 137389 303216.8 1364394.1 2062985.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1478417.1 2037866.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2490947.3 1744331.5 0 408155.2 1967148.9 2089953.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034248.7 2107957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1753428.1 1747509.5 527208.7 0 478.9446_237.4 - - - - - 478.9446 237.4 4 479.0977_35.4 0 67102501.6 40292929.5 36368846.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43731102.2 43830461.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25540671.3 26954749.4 92018555.8 75700932.1 34551989.2 32338712.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36317051.5 33430749.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41925715.2 33831556.7 98832784.7 100370342.4 35526269.5 38124947.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40339838.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34107584.3 30943430.9 78678147.8 69820868.4 32403931.9 21455712.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42685459.7 31381908.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32233570.4 30638075.2 100136880.2 102935252.1 41835447.3 41952738.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40472318.9 39815381.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29978258.1 28952021.8 63086370.4 0 479.0977_35.4 C17880 Cryptocyanin;Cryptocyanine iodide M-H Unique NA 479.0977 35.4 2 479.1078_196.2 0 0 0 0 114302.3 0 0 0 0 192773.7 0 0 838249.1 0 0 116529.4 0 0 0 192167.3 138954.2 0 0 116599.4 0 0 0 0 0 0 230867.3 0 0 0 0 0 0 0 0 384674.9 318730.1 224489.1 148945.4 259222.4 154872.1 242750.5 255886.9 339040.7 403049.6 351438.6 466385.4 917202.6 542615.3 479346.9 265335 271847.8 348401.9 353853.9 266815 413689.7 303175.9 149020.7 149548.9 337643 260623.4 21816.9 290837.7 122294.5 206156.5 61939.5 84655 65707.6 339686.5 206932.1 388981.6 0 336893.6 340348.3 351145.5 253970.5 221095.3 169777.8 194346.4 407104.2 326712.8 310911.5 106160.8 175934.1 272448.9 104219.5 0 292167.7 307034.1 0 160919.1 143764.3 0 0 0 0 0 0 0 602580 280683.2 437247.6 174833.8 406256 269761.5 453500.3 406813.6 0 352689.4 117420.6 0 342352.8 401602.5 92166.5 209095 0 83950.5 63870.6 0 0 0 399544.7 235084.8 0 172345.4 139062.9 0 0 0 0 81030.5 0 0 212613.4 0 0 74606.1 0 239493.2 160981.8 183444.7 0 0 0 0 0 0 392579.8 275892.5 85397.7 0 0 149226.2 136291.9 0 215495.3 0 197993 156827.8 357915.7 0 0 0 0 273222.6 165678 0 453989.5 0 0 0 0 0 0 0 0 584402.4 250587.9 0 0 0 0 0 0 0 0 0 0 133711.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260770.2 441283 334356.1 0 340385.6 0 412977.1 120501.4 359071.7 0 306638.2 0 0 145674.2 198271.4 0 0 259817.5 319221.1 0 222745.7 0 354023.6 253484.6 450990.8 0 0 86594.2 0 0 0 0 0 0 0 106124.9 0 0 0 0 479.1078_196.2 C10965;C16880;C18296;C19703 Bentazone;S 1319;5a11a-Dehydrooxytetracycline;1-O-2-(L-Cysteinamido)-2-deoxy-alpha-D-glucopyranosyl-1D-myo-inositol;Desacetylmycothiol 2M-H;2M-H;M+Na-2H;M+Cl Multiple NA;NA;NA;NA 479.1078 196.2 4;4;4;4 479.1345_43.2 0 0 0 0 0 0 1184755.4 0 0 0 0 165215.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476819.9 0 0 0 0 282920.4 926894.9 0 0 0 523646.2 0 0 354455.2 267678 0 0 0 369844.6 0 0 0 0 0 0 0 604219.1 0 0 397831 399614 0 642344.6 0 0 345335.6 648192.4 0 483939.2 324916.4 396086.8 0 0 496742.8 806481.3 478711.5 0 0 633289.4 1648670.4 187375.9 218497.6 504574.8 0 0 0 0 771731.4 184946.3 0 0 0 671430.8 0 362329.7 325406.7 0 0 177420.8 0 0 0 0 0 0 747738.9 1148886.2 393998 859002.1 339693.2 391090.1 430418.6 322815.8 497258.4 482984.5 81711.9 0 394348.6 0 0 320300.1 287270.4 0 0 445766.5 0 319107.9 486912.6 375881.1 603009.3 0 412302.8 408380.4 0 625217.2 1176961.5 371926 1156903.1 97560.4 0 462812.5 555966.1 0 499956.2 0 0 0 1339760.2 0 0 0 0 0 0 0 0 260538.7 79449.6 0 0 0 141698.2 533596.3 618629.5 0 161076.2 0 505058.7 2153.8 733193.8 0 0 0 0 0 0 0 0 0 764331.9 394492.3 799298.9 0 0 761879.6 416859.3 253547.8 387223.4 960796 730366.2 909318.8 1160812.8 300717.6 519920.5 0 315988 529069.6 753408.8 0 0 0 0 0 0 0 121488.6 772154.6 0 604135.6 0 354399 0 741071.8 1057175.1 503897.2 812667.6 0 381614.5 276267.4 1009894 186285.9 857994.1 0 544425.6 0 0 90898.6 728892.5 0 0 0 650864.8 1094625.9 634902.5 439177.5 183005.5 0 144070 125548 354255.2 0 0 190432.4 974036.9 0 0 0 0 0 479.1345_43.2 - - - - - 479.1345 43.2 4 479.1898_77.8 0 0 0 0 0 0 102727.9 0 0 0 121792.7 249976.5 141147.4 68009.7 0 0 0 161061.3 0 0 18745.3 105938.1 84184.6 145501.4 0 0 9625.9 406925.5 92726.6 128545.8 0 0 0 0 109900.1 0 115897.5 0 43727.9 281523.5 0 0 0 55594.4 92092.1 184922.3 0 85662.6 0 0 0 0 0 0 0 265167.6 113661.3 92378.2 117895.2 0 0 0 239313.7 0 0 0 0 0 0 0 0 0 0 0 27148.2 0 0 0 95049.7 0 53426.9 102566.6 82235.4 76001.8 0 110026.6 56514.5 0 0 97452.3 124309.5 67848.7 0 0 97185.2 0 0 0 460259.8 0 0 0 0 0 0 0 0 0 0 445904.6 94824.7 105541.8 0 67843.6 0 95426.3 0 78397.4 0 0 0 0 93044.6 164251.1 0 0 84726.1 0 0 83791.8 0 0 0 0 0 113054.4 159377.6 0 0 0 0 0 0 0 0 0 182428.6 0 0 0 0 0 0 0 77390.7 85466.5 0 96990.8 349100.8 0 0 0 0 0 75826.6 295783.3 0 65515.1 0 0 0 0 0 0 0 0 0 99836.9 0 0 0 0 0 0 79778.2 0 0 0 0 65563.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214609.1 120545.8 0 0 129057.9 0 0 0 0 107692.8 156036.8 0 0 0 0 0 119424.5 0 0 0 0 0 123952.3 113738.7 0 0 0 0 69205.9 0 0 228286.8 85625.7 157211.8 0 0 0 0 0 0 0 0 479.1898_77.8 C16752 Acevaltrate M-H Unique InChIKey=FWKBQAVMKVZEOT-UHFFFAOYNA-N 479.1898 77.8 3 479.2284_37.6 1177541.5 0 0 0 0 550765 641855.9 0 0 1017076.2 929928.7 0 635840.1 0 0 642822.6 0 0 0 0 892082.7 1061707.9 792301.5 702534.2 0 0 0 0 0 0 0 0 1545260.8 0 0 2446430.4 0 0 0 912201.4 0 656662.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956433.2 0 0 0 1357172 0 0 0 0 1191241.2 0 0 0 0 0 779256.8 0 0 1201955.5 79058.2 0 0 1026395.4 1241668.5 0 0 0 0 0 0 0 0 0 0 0 0 0 689828.4 1107174.4 0 0 1596550 0 876058.9 0 1258671.1 0 1035761.3 1750826.3 1579528.6 1323028.2 0 1042745.6 0 796971.2 0 0 0 0 380547.6 1038816.2 1556003.9 0 0 0 831899.1 1018919.7 0 0 0 0 0 712105.7 1526704.4 0 0 0 1095681.6 0 0 0 0 0 0 0 403952.9 0 790058.6 0 1191407 608666.7 952764.7 0 1524552.7 883452.9 0 0 0 1402146.2 1091578.4 409633.7 0 759627.5 0 0 1444952.7 0 0 0 0 0 0 0 0 0 1773328.6 474762.4 716357.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291146.5 0 0 0 1841944.3 1050620 908102 0 0 821526.1 0 451718 865659.7 1291801.4 1102782.6 1486365.3 0 0 366934.5 0 0 0 670854.7 1903662.7 0 0 603586.4 669826.1 0 567129.7 1467866.7 1047720.9 0 588445.8 679782.2 0 0 0 0 0 0 479.2284_37.6 - - - - - 479.2284 37.6 4 479.2644_53.3 741874.6 501123.8 628591.6 648201.9 0 235034.4 245194.2 0 0 310012.7 482211.9 0 0 0 0 0 0 0 0 0 75224.1 0 360651.9 0 0 246772.7 515854.6 0 0 0 0 0 0 0 0 0 0 0 0 519666 0 129088.9 0 0 0 0 0 0 641124.7 536344.9 357594.6 387314.9 485640.6 335958.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159018.3 0 0 0 0 0 397494.7 422702.6 0 0 0 0 831901.1 0 0 0 0 0 0 0 0 0 0 597129.4 0 0 0 0 0 408220.6 436606.9 398844.5 337087.7 408908.9 455548 0 0 0 0 1095870.2 0 0 79194.4 0 0 0 0 0 220151.1 0 852615.5 0 0 0 0 240051.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457427.1 449489.9 369843 254499.2 370948.5 245863.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371790.3 104190.4 0 0 0 0 0 0 0 0 0 0 0 840050 0 0 0 0 0 0 0 646348.9 0 393991.3 543948.1 366177.6 358737.6 365635.2 367763.8 0 0 0 0 1228164.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391094.8 377724.9 0 0 0 0 0 0 0 0 0 98229.5 0 0 0 0 0 167123.7 0 0 0 389061.9 357114.3 369214.6 407981.7 479.2644_53.3 - - - - - 479.2644 53.3 4 479.2649_173.5 90743.4 0 0 43986.5 0 153696.4 339656.2 0 0 56859.3 178050.4 85809.4 0 0 0 0 128101.2 0 0 30275.7 50664.2 254583.9 246880.4 86661.5 0 32013.2 39645.2 0 91400.9 0 0 0 0 131512.8 161032.5 0 64993.5 0 0 0 0 51813.2 0 0 124302.9 224635.7 0 0 0 49037.9 0 0 76676 0 79033.6 0 0 0 0 0 0 0 0 133734.9 0 0 0 0 0 404588.8 0 0 0 0 71136.1 75715.2 0 0 0 0 0 0 247586.1 0 0 0 46970.8 0 0 0 85849.6 0 0 0 0 0 0 0 49593.2 0 0 0 76388.4 0 0 0 0 36397.1 0 85722.2 341668.7 0 0 0 0 0 36218.2 0 0 0 0 0 0 108998 55942.8 0 0 0 0 0 0 0 0 0 0 0 33807.6 0 0 0 0 0 0 0 0 0 72102.6 116701.7 0 128427.7 46280.1 0 0 0 94326.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391007.1 0 0 61159.3 0 0 0 0 0 0 0 47367.1 0 0 0 0 0 0 0 88989.3 0 70431 86612.3 0 77911 0 91385.1 0 0 0 0 0 271771.7 0 0 0 0 0 0 0 0 63474.6 0 0 0 0 0 76131.8 0 0 0 0 0 0 0 0 0 0 160631.8 0 0 0 0 0 91913 0 0 0 125789.4 0 40319.1 48467.9 479.2649_173.5 - - - - - 479.2649 173.5 4 479.2778_172.9 0 0 0 0 0 0 0 35099.2 212968.7 0 0 0 0 138408.3 0 105704.6 0 0 0 0 0 0 0 0 115271 0 0 265102.7 0 0 0 101727.1 0 0 0 0 0 72449.4 0 0 0 0 0 85634.5 0 0 60511.4 85395.2 0 0 0 0 0 0 0 0 131275 95216.9 0 168473.3 38003.7 0 123298 0 115329.9 0 0 0 0 0 0 158434.8 29974.7 45731.4 38061.9 0 0 31104.2 158331.6 0 0 169122.7 0 56900.9 54281.9 0 0 95828.5 0 0 0 247413.2 235330 161531.6 117532.6 0 136596.1 0 0 0 0 0 0 65946.9 0 143731.2 0 0 89529.4 0 0 183914 0 0 0 301912.2 0 0 0 49377.7 0 29496.5 183017.7 0 0 0 0 157154.3 0 0 129065.2 140570.5 0 0 79371.2 0 0 0 83528.2 0 0 0 0 61646 0 73929.3 0 0 0 0 0 0 0 112182.9 0 155456.7 0 0 0 0 0 0 34328.8 72956.6 0 0 122356.6 0 243223.8 127528.4 42307 254186.2 0 0 0 0 22525.7 0 0 144756.3 195351.9 0 82090.9 0 0 113918.8 129079.5 85454.4 0 43273 88280.6 38280 0 105153.3 120639.3 148725.4 0 0 0 0 0 0 0 151558.5 0 0 0 0 0 0 97139.6 103483.4 0 0 0 0 0 57521.3 36092.4 0 0 50127.9 0 0 0 0 173009.2 0 0 0 66708 0 0 0 0 0 0 74913.2 117561.4 0 139284.2 281192.1 97687.5 0 0 0 0 479.2778_172.9 C11987 Megalomicin C1 M-2H Unique NA 479.2778 172.9 4 479.285_184.4 5556769.6 4595363.1 5423202.3 5555319.6 5512134 5121157 5823173 4685827.2 9581973.8 7795054.7 9696855.8 6463309.6 3597827.2 7827614 4611381.2 4881270.9 5981696.3 6054455.8 13854814.9 4632565 6067748 8344081.8 3400057.8 5025731.2 7212839.5 5587156.7 5341089.4 10680498.9 7963762.9 8796489.9 6485580.5 5615086.6 10896175.9 5772368.1 14749778.9 8201749.5 4565482.3 6690199.9 9355346.8 5318916.7 7962877.6 5309693.4 7051613.3 4513162.3 9151211.7 5667033.1 6031464.2 8932477 4517314.2 4718440.4 5245241 3653466.5 4324009.3 5378426.7 7773130.8 6828441.8 7007446.7 6713220.1 9866388.2 9955008.5 4934827 9854092.2 7088441.7 10199549.6 8060819.5 4974662.9 5961437 3503106.3 9853048 6938795.3 8233673 9106165.7 9842385.2 5863581.9 3945611.5 5683346.5 6985456.7 10261044.7 5627332.6 3415061.6 6914788.3 3348043.4 6043694.3 10123724.2 4891530.1 6073158 4734905.7 4344501.7 11648321.7 4820035.6 6214006.5 7866595.2 6132941.9 6062987.4 11851470.5 6191005.3 4713248.8 5181252.7 3806990 4810034.3 4359778.5 3856199.7 4599596.1 5053269.9 8063063.2 7942953.5 6638977.4 9816597.2 8940102.7 7952732.8 5997688.5 10790211.2 6682009.6 5110374.9 6165113.2 8091000.8 6221282.8 5044535.3 11155743.5 5347475 5704493 5400166.6 10950859.8 5250295.8 4198741.4 5880248.8 5801987.6 9185364.2 5443067.5 7087922.6 6688144 11291577.1 6359293.3 12071500.4 6142879.3 10325773.2 6586229.8 1480216.4 5604233.8 9648628.2 7241548.5 10035530.8 5666201.7 5892265.4 8023774.3 6352583.2 5971223.5 5154002.9 4517006.3 5042630.4 4695592.9 5026276.6 4071984.3 3916457.3 8274875.3 3771175.1 3922759.8 6000889.4 4964817.3 11696294.2 10777063.8 6437006.3 5004945.2 7848694 7288865.6 10916467.4 7068862.8 11528785.8 9192548.7 3986162 7037056.8 5664047.3 9818288 4855415.7 5045150.8 5881378.7 5221885 11722152.8 9173444 5503499.1 9362652.1 9464593.6 11105973.9 5970607 3771861.1 6481110.2 9820125.4 6351412.5 8054983.5 3599814.3 6068116.6 6331026.3 5869140 3823363.1 7442154.4 5450164.7 6285353.3 4485963.4 5223766.4 4097431.1 4321361.6 4713067.3 7759818.2 10842502.2 8613841.2 7662696.1 4871976.2 8781145.1 5136844.1 4634951.3 13272506.5 14855800.3 9011564.4 8894863.4 5083496 6019989.5 5115015.6 5917958 5648291 8028537 6682713.1 6278745.8 4769748.7 4748411.9 9278712.7 4304992.6 8651436.2 5253355.6 6159565.8 4734601.2 5647405.6 5023666.7 7696895.8 6225002.2 4098307.7 5941182.7 8195386.8 5204830.9 6617685.8 8388502.3 6061113 10792474.3 6333358.1 4814506.2 4824497.2 5096295.8 6956548.1 479.285_184.4 C07807;C11987 Pirbuterol;Megalomicin C1 2M-H;M-2H Multiple InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N;NA 479.285 184.4 4;4 479.2972_209.4 23551542.6 20492154.6 22094815.1 21095131.7 10717253.1 16762408.4 20099990.3 24533756.2 19468025.2 21168337.6 29088413.8 10037052.8 9540486.7 11786725.8 16287864.1 14533850.4 10336806.5 11367863.6 39961055.5 8298469.3 6956945.5 26652014.6 20204142.9 15881099.8 12507488.5 20373709.4 20515092.4 35846428.9 26685028.7 16822220.3 11576023.6 27634405.7 11483760.7 8200499.5 19669179.5 11471391.9 13395215.7 11921105 17185806.9 12979934.6 14906443.6 10603879.3 15913941.7 8352471.2 23363544.9 22691094.3 15286835.9 16306685.4 18618450.6 18266805 21691542.7 15977796.8 16782758.1 15856881.1 16988463.5 24223945.4 17093501 20294904 7830758.2 22304800.7 18036617 22152960.8 24279854.6 16656613.4 25211149.4 10957310.2 16865641.6 8176762.6 7688824.6 5994791.5 21803347.9 11579248.3 14358544.3 21626887.9 17785086.6 18083970.5 10159781.3 16199264.7 19906229.1 11635574.3 43196475.7 18575960.4 13188635.5 17458670.3 19002641.3 18247107.5 18874060.3 14284243.5 19454949.5 5946647.3 18158477.1 42568361 14222306.2 25390785.9 17710290.6 24804004.9 10512852 18016810.2 16759785.2 17968057 19178952 19310053.5 18970917.9 10268736.3 21857570.6 26048033.2 11857673.4 16580908.4 15497190.8 15578999.1 10064905.9 47032793.6 10082062.1 19705988.6 12588072.4 13881107.3 11964176 13039183.8 18636021 14185245.8 20783641.1 11311417.7 23161664.2 20840657.6 11143316.1 14812630.5 27131286.5 20808919 14639417.9 14570721.2 17144839 14636594.1 13947037.3 44723792.7 16216647.1 14444587.3 11848992.8 0 14576971.8 17843099.5 13284716.3 16709080.3 22917582.1 15213398.9 14436288.3 13570527.8 21159362.6 21275016 19057262.4 23181667.8 23515129.5 22788791.5 10345343.3 9079955 16587338.1 12609513.3 15157965.8 15226833.3 11810051.5 17283463.4 13649927.5 13906736.5 15955336.4 6811547.1 14944561.5 17277767.4 8681087 13814604.6 39442552.8 18310853.8 7467397.3 30316489.7 13665334.6 26303996.3 24284304.3 19269873.8 16596930.5 17996763.6 10267750 14645539.2 33050536.8 14277486.1 14200893.3 18565721.7 13632041.6 14340998.4 25783445.8 23675388.5 10459924.8 9719694 16808781 12087963.4 17554186 14894785.2 19218469.5 14691953.9 30457663.3 31313099.2 23361019.9 23010623.5 23672373.3 24283562.7 19650864.4 27022331.5 14589162.9 21212096.3 10554174 12513218.8 10814185 12594075.3 23303745.4 39801390.3 16862049.9 21647768.4 10413717.9 7948469.6 9459971.6 10009520.8 11271648.2 13912282.1 14769843.4 10511607.5 23591182.8 22410813 21477148.3 23785439.1 13090707.3 11141012.3 10405456.7 13355933.5 10349305.9 15077894.2 15882648.5 10437066.6 0 7103488.4 20583594.4 28264626 15163044.3 9933993.6 22894302.9 23234085.7 15740647.1 24843198.1 23691374.3 26200440.6 26943289.2 479.2972_209.4 C02633;C08811;C08819;C08838;C16499;C16992 20-Hydroxyecdysone;Crustecdysone;Ecdysterone;Ajugasterone C;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone A M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=NKDFYOWSKOHCCO-UHFFFAOYNA-N;NA;NA;NA;NA;NA 479.2972 209.4 2;2;2;2;2;2 479.3203_210.9 2502111.6 592981.4 844747.8 1012825.6 522437.2 778782.6 836965.3 1351712.5 0 1182536.5 1435246 792839.7 1771884.8 720050.8 882845.8 1264488.4 1464584.2 316538.8 1279685.4 1469935.7 1076294.8 585052.2 642893.9 2307541.2 2432242.8 1490249.6 1623646.3 1188044.4 845496.3 3276331.4 980653.8 1191766.4 1073522.1 1707876.3 657398.5 1908262.4 1786738.3 630021 1522294.8 1460832.6 1091693.3 1384892.5 1262179.2 627050.4 935988.3 686227 1340370.9 1278873.3 716554.4 1967106.9 2530113 777799.5 1175881.1 889299.1 852858.2 1675448.3 1171191.5 1027493.3 1005726.1 2134775.7 1697231.3 0 1461293.1 338309.7 1519359 927565.4 869794.2 1821932.7 957884.5 1558290.7 1585844.9 1179134.7 996693.5 945942.6 1427411.6 1088691.7 1721316.1 1478866.1 2324311.8 1594997.4 1193005.2 1186131.6 1072296.6 2023900.8 661886.3 972448.2 280380.4 384402.4 2446231.6 1355788.3 1057218.4 0 976396.3 262946.4 2932931.8 2969922.4 1748578.9 623247.9 1769448.1 658162.2 1105650.4 1674475.2 1066960.9 402873.7 1850821.4 2811769.1 1283343.5 1172751.1 2508738.6 2139017.3 970615.2 0 534330.5 801476.8 1083760.2 1133831.5 745037.3 1056476.5 0 1133366.6 917371.1 642672.9 860631.5 1009733.5 980151.1 1905375.7 729058.4 851033.5 1676512.9 1038480.1 2179742.6 957115.3 1282231.7 855587.8 1958585.3 1149659.8 2137115.4 0 716475.8 2910480 1270280.7 579393.1 878885.9 1773621.2 1388114.7 1421213.2 898999.2 1121380.7 430101.3 1254771.8 926322.4 648567.2 623903.4 1616086.3 3289308.7 857235.5 2245719.9 1066206.7 1331614 1317853.7 750173.5 938409.3 662041.9 1162153.9 932564.4 0 3121053.8 1704221 0 1621683.7 2017988.1 0 884095.1 1366082 2649512.6 1110800.5 710107.3 1020344.7 890059.4 660616.8 1896112.1 906791.6 952762.5 911598.3 1603873.6 1262386.5 1508332.6 824788.7 1579828.3 759537.5 666842.4 717193.9 1177194.5 675726.6 1747572.2 977463.1 1299691.3 1189549.7 0 1398002.6 767685.7 611830.9 946899.7 2016273.3 959563.7 1216271.1 2533426.3 2401743.9 772248.4 488046.6 1476291.5 1321730.4 799078.6 1847180.2 694576.5 1704932.7 961381.1 1115658.9 1368325.9 594428.2 617623.2 1962425.9 897281 0 3020737.4 1112401.4 568595.9 1579457.6 776724.4 0 1443709.2 598351.6 895058.5 1550781.7 0 1751121.7 1006850.8 1037051.5 1124078.6 2605569.9 376659.5 0 996154.3 1266738.4 1807411.1 1214948 1218214.4 479.3203_210.9 C09082 Borreverine M-H Unique NA 479.3203 210.9 3 479.3224_295.2 1303858.2 225124.9 995279.2 544503.3 549616.8 1035209.3 1489555.9 923640.2 890308.8 436415.3 134926.7 739012 1055659.2 549478 588815.8 1961304.5 1167040.8 1031815.8 1302267.8 1269658.6 1005545.7 704729.9 616942.8 1408923.1 1007528.6 1527348.5 931956.6 155753.8 1067760.2 15382.1 1437850.8 1162623.9 346485.2 1168542 1466955.3 819500.4 761057.8 334903.5 1397794.3 1333696.6 513664.8 1156154.7 486284.1 305653.3 842161.8 703137 1288319.6 1146497.7 1111153.2 1235841.1 1665097.5 1080908.8 1643585.6 1358886.6 463111.7 1130022.5 884641.6 652097 797878 653864.8 1045313.9 0 1283977 998575.2 1103513 676062.7 1207422.7 1037654.7 528521 1900911.3 227550.9 390524 732326 814318 668781.5 1027418.2 971039.9 805110.1 522225.6 247738.2 1065942.3 773930.2 413067 489661.1 578018.4 1208299.4 763892.5 524503 879396.2 2191876.8 1007711.4 712486.9 735630.9 1132307.4 967282 549089.9 2044919.9 883179.6 654342.1 1082055.3 947696.9 835096.8 913943.6 578475 700131.4 725200.1 752916.5 823123.5 924212.2 815281.7 1059434.9 496298.7 650776.4 695133.5 827214.3 861707.3 797152 765174.7 567952 721095.4 1034288.1 580556.2 749737.7 1137544.6 1006066.4 753632.6 2595077.3 850985.7 828087.9 756996.1 1029552.6 1022574.6 798454.3 497691.5 729165.1 774898.8 1242017.2 3197904.4 731005 1082499.7 976329.6 857572.2 747045 757927 712380.4 590686.3 754002.8 621512.2 627138.5 699388.7 799194.8 445854.1 643450.3 699827.4 894266.9 494639.3 732293.9 820302.6 1325492.4 633226.3 589146.4 982910 524860 1161143 460357.5 764604.8 1225132.7 683369.9 0 843257.4 1424528 0 387274 491326.3 1070498.2 569527.5 1031437.3 865386.7 636318.6 389830.6 506885.6 1771063.3 565733.3 1301201.8 1417350.4 1199427 1249367.4 441969.8 806065.4 2308004.9 547732.1 929002.8 800665.9 970715.8 1010057 1299437.5 1893925.3 2521714.8 501332.7 1037778 418164 445269.4 512303.2 755808.2 1772935.6 709642.1 1248180.2 2361132 419163.4 326046 1118008.4 1425416.3 1178781.3 1457632.2 885264.5 362578.7 626312.5 690073.9 1324590.3 461514.4 609661.5 672282.8 413906.2 0 1206204 888088.9 1041064.9 661669.6 1173412.7 0 896657.2 809650.2 337011 991773.6 1396074.4 437042.5 1547085.8 885082.2 400246 1413747.3 542166.4 381882.5 2088237.1 998219.7 973128.8 1245766.1 1472252.9 479.3224_295.2 C09082 Borreverine M-H Unique NA 479.3224 295.2 3 479.3371_180.6 104942.6 0 0 0 443039.5 4825456.9 2495809 1839069 0 2348039.9 735037.6 1989032.4 165555.8 257344.5 397530.7 728808.3 168561.6 0 0 107608.2 707931.2 1818053.3 2833687.6 956951.7 0 62917.5 69883.3 686329.5 1228838.6 0 6934285.2 1908449.5 1206372.5 136052.3 1179563.3 442992.1 961625.6 17341.7 1456272.7 335265.3 441018.5 2246548.1 771752.3 0 1661918.9 3506519.3 878812 1185445.7 190495.6 0 0 540364.5 810028.3 832160.2 667041.5 787240.8 617240.1 622372.9 997247.4 1155840.3 433121.1 11611369.2 654001.1 1013442.1 573707 601805.8 1793161.1 624547.9 1074274.6 629131.3 428995.1 1079524 1598713.9 504690.1 750634.6 826372.5 979130.6 421495.1 740515.1 919322.1 424920.8 1346426.3 641691.3 667444.6 1828833.2 442264.1 1281402.3 0 1115041.6 747995.7 693880.9 0 0 0 651384.3 894727.8 1564093.8 390111.7 540188.6 486442.3 0 183786.6 0 1646088.5 580961.4 673751.1 1650564.7 368815 500624 906115.1 432700.5 0 674508.6 245741.2 2420520.8 0 2674107.9 1461737.9 0 2203375.8 1506852.4 1864500 0 0 1630536.6 43558.9 2239386.5 931357.7 1066499.5 623555.4 0 2322520.9 0 1030317.8 0 2305665.5 1614731.4 0 2419279.4 1110330.2 2419054.4 0 714365.8 90543.8 3323350.3 0 942683.2 1519224.5 0 379898.5 598751 0 669383.6 380369.2 1735347.8 579155.6 0 952923.2 599134.3 431500.5 499773.9 1286400.3 624808.9 826071 874160.2 5288531.5 1128268.4 726498.5 10778055.7 437216.7 623936.3 751311.2 522944.2 606228.1 0 793999.6 655982.1 431302.1 537158.8 503177.1 1053764.5 700427.6 604086.1 853988.1 890858.5 405093.3 869780 601266.6 494140.8 642259.2 789163.5 509469.9 1447704.6 633570.4 1366907.6 799410.7 664997.1 918534.9 0 128102.2 143149.5 280119.5 650094.7 962068 9677624.3 1223528.9 1402647.6 597013.5 1703743.8 386678.1 222699.3 679218.6 2721160.4 956888.9 227046.3 562461.2 1944278.4 373986.1 241922.8 1729190.9 1924507.9 1411025.9 643801.4 0 2665958.9 927634.7 804159.9 906623 483556.2 401214.2 459977.7 331843.8 446094.4 74416.1 0 167368.9 2115691.9 1090470.4 307009.6 828927.4 1423460.7 1297772.7 1184490.8 138646.6 204664 555107 213079.8 479.3371_180.6 C08814;C11049;C19873 Brassinolide;24-epi-Brassinolide;26-Hydroxycastasterone M-H;M-H;M-H Multiple NA;InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N;NA 479.3371 180.6 3;3;3 479.3743_277.3 0 259771.4 1780537.2 1737067.8 0 0 0 0 0 0 2185074.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107773.1 1064041.5 4384315.9 0 1790117.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1845043.6 2156026 1416924.6 1616974.4 1915932.7 1173650.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643342 674046.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3404504.9 2496438.4 0 0 2287465.1 1084441.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3356641.2 0 1180605.4 0 0 0 0 1737953.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420276.9 840840.4 0 1403772.9 966631.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1962324.2 0 0 2477320 1712625.6 977464.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225366.4 3576484.7 0 0 0 0 0 0 0 2064214.6 0 0 0 0 0 0 0 0 0 0 0 535515.2 1902568.5 662949.5 0 479.3743_277.3 - - - - - 479.3743 277.3 4 479.8524_30.1 2809108.3 2828660.1 2478510 4740210.1 2933400.9 1678936.1 4697978.8 3327583.4 4378866.9 3585284.2 4973677.3 3143396.4 4162062.8 4693749.8 4924757.9 5471666.7 3008832.2 2934709.2 4093700.8 4612170.8 4340645.7 3349700.4 4795582.4 3978045.1 4587957.4 3605915 2990228.5 3168945.8 3038809.8 4717510 4127874.5 4144675.6 4839285.6 4642918.9 3024469 4017279.6 4853241 3872544.9 3906921.2 4907695.7 5160644.1 3827110.3 5157896.9 3003260.7 4262328.2 3858998.1 2093758.5 2612939.8 1878776.5 1886710.2 928852 1442911.2 0 1041254.5 4081311.2 5055169.5 3051350.6 3721721.4 2810050 3791443.9 3466984.9 4332994.3 3898192.9 4061265.6 3113822 3628352.1 2986911.2 3574053.9 4378303.3 2892984.7 3630074.6 3798491 4337151.3 4229371.2 7771455.1 1577500 3523644.2 4400318.9 4094567.1 4073457 3934580.9 2836626.3 2700236.9 4460572.9 3891952.5 3776765.5 4367980.4 4253591.6 3591347.3 3719014.1 4385724.9 4824291.2 2747559.8 4437890.8 4190656.5 3804262.3 3672154.5 2081890.4 3573342.1 5662622.6 4486109.8 5806494.1 2828303.1 3512820.6 3092433 3032191.3 3283792.1 3390729.5 2570472.2 3689867.4 3624021.2 4351627.9 3764640.9 4365562.8 2696532.7 3317441.5 4050039.2 4224572.6 3854210.5 4873475.3 4219229.6 3464497.4 4943793.9 2101720.5 4625049.5 4339342.5 2194228.1 4588331.5 4543823.5 3830123 3955090.5 3977402.2 4546072.5 4524844.8 4247202.2 4549265.3 4717177.7 1621190.6 3629319.6 4506732.9 4209811.8 4688471.9 4188407.3 4753099.9 4392591.8 4927106.2 1494988.6 2196601.9 2063194 2059726.2 1494987.7 971709.6 3841544.4 4053282.8 3514277.3 4732198.3 4125632.6 4225198.7 3954855.1 3101216.9 4100709.1 3961295.1 4505620.9 5168127.5 4726513.5 2774243.1 4862433 4100514.7 4440421.9 4104169.1 4511784.8 4704027.1 3930989 861277 1225158.4 4596132.7 4497285 4057857.8 3815860.8 3934645.1 4408982.9 4828741 3770568.5 4034691.9 3158072.9 4294803.7 4927216.9 3909452.4 3765023.3 4265203.8 3881134 3459701.9 4521056.6 2818758.3 4405734.6 4510873.5 3018578.4 1157736.2 3959271.5 1897999.6 1786466.2 2263489.6 3320389 4739544.5 3892182.8 5091940.9 4696825.3 3583365.7 3645970.5 3530745.5 3616566.9 4230491.9 3506784.4 3389420.1 2811831 4086297.8 3912583.9 4629124.9 3342038.3 4199824.8 4867433 4060626.1 1796992.6 2184507.8 4207671.5 3449015 4585297.2 3556121.8 4708400.8 3455809.1 4222778.5 3703698.5 4237324.5 4868913 1491858 4931164.7 4647402.8 4213615.1 4957891.8 4537083.8 4598393.9 5038814.2 5246892.4 1724391.3 1840989.8 2117461.4 5071743 479.8524_30.1 - - - - - 479.8524 30.1 4 479.9696_46.8 0 2843102.7 2005007 1834341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062181.6 1103620.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2825231.6 2031278.6 1736502.8 1717352.8 881058.9 2095729.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2352163.1 2821182.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1804280.6 1300560 1356261.3 1743958.1 1558838.4 1510669.7 0 0 466198.6 0 746929.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052714.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2214473.2 1828908.5 1846494 1412557.3 1641604.2 1018006.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2909859.1 1806769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2295410.6 1329957.2 1815672.8 1961087.3 1419649.8 1056086.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2184933.2 1219524.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474145.8 1554686.6 1982482.1 0 479.9696_46.8 - - - - - 479.9696 46.8 4 480.1009_35.6 0 10638774.4 4946843.8 4485629.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5115804.6 6354625.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3782643.1 3464388.2 17151260.5 6835078.6 3575127 3967964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4228624.2 5129809.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4763478.4 4703406.9 20030684.1 16928109.7 4647958.1 7107789.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4127917.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4125433.7 3611273.8 13434492.5 11774297 3782829.7 2693858.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5342868.3 4232799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4166600.5 3823739.9 17636535.1 17668853.8 6369713.9 5245252.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4925669.8 4775425.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3632680.8 4412028.7 10085026.6 0 480.1009_35.6 C17880 Cryptocyanin;Cryptocyanine iodide M_[-0] Unique NA 480.1009 35.6 2 480.1191_228.1 272843.3 167577.9 254799.5 381824.3 0 0 23244.3 54875.6 22922.3 0 0 0 143757.3 32704.9 30347.1 0 3416.2 0 97356.6 0 0 0 243973.1 0 74348.8 0 0 0 0 0 0 93449.7 0 0 181798.8 565711.2 0 0 34136.6 0 18316.1 0 0 280217.1 46133 0 257669.1 14137.4 0 0 0 0 0 429781.1 0 34899.6 0 0 0 0 110810.7 0 224820.9 0 34294.8 0 66885 0 0 0 0 0 0 0 0 0 48300.5 9445.6 93644.7 0 157628.9 0 29567.6 0 53683.1 162717.8 32150.6 360940.3 0 0 235578.1 42631.1 0 0 0 0 0 0 0 0 0 0 138788.8 0 0 0 139846.7 0 0 0 0 192619.8 0 0 0 2810.2 0 0 0 0 28174.2 0 0 0 0 0 0 0 361688.8 386099.4 40858.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.1191_228.1 C11751 Talampicillin M-H Unique NA 480.1191 228.1 3 480.2579_173.9 0 0 0 0 0 533484.4 0 0 665445.5 915816.9 0 363555.9 0 0 0 0 0 0 830093.2 175964.1 444318.6 1095292.7 0 276169.6 0 0 0 505823.9 0 885624.9 0 0 0 533241.7 0 0 606655.1 242558.4 17326.4 0 24701.4 0 578953.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246312.4 324308 0 0 0 0 0 0 339593.6 0 0 808315.5 0 0 0 0 356916.1 0 0 0 0 238053.3 0 0 0 0 0 0 0 0 0 278924.2 0 0 0 0 573896.5 0 0 0 0 0 0 0 489743.5 315984.1 176846.1 0 0 0 330852.8 0 548290.6 0 0 0 788114.6 0 0 0 0 0 0 0 0 0 0 0 0 85483.6 0 1419295.2 419550.7 0 0 617411 0 0 0 0 349274.6 0 0 0 0 0 0 0 0 0 0 0 0 0 450361.9 0 0 0 0 0 0 0 0 0 0 1338543.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284812 368319.3 0 184096.2 0 0 0 0 0 0 0 100330.4 0 0 717092.9 0 0 0 0 0 0 0 0 0 0 239154.5 0 0 0 0 0 0 0 0 0 223338 1419894.8 0 0 347979.7 0 0 0 0 0 0 0 0 360857.6 0 0 0 0 308100.8 0 288988.2 0 0 0 0 0 0 0 0 0 0 0 480.2579_173.9 C19990 Aconine;Jesaconine M-H2O-H Unique NA 480.2579 173.9 4 480.2855_172.9 1717433.8 1176712.5 1470822.9 1434568.2 1459556.6 1290988 1721590.2 1246207.1 2325628.2 1730257.2 2777984.7 1916218.9 918062.8 2128430.9 1810554.1 1399983.9 1581079.9 1734203.5 3192023.9 1167551.5 1586437.9 2273485 1495352 1417518.6 1967131.1 1581826.1 1619099.5 2753668 2300043.7 3225532.6 1444355.7 1375582.4 3086622.6 1383829.8 4552073.1 2443328.4 1253350.6 1814833.2 2365028 1654847.2 1893460.3 2303730.1 1705517.4 1162943.9 0 1882049.4 1781153.5 2360731.9 1415493.9 1399165.9 1528759.5 1105596.2 1409926.2 1388054.3 2451978.9 2050134.4 1986273.6 1790115.3 2810017.8 2864199 1605772.2 2332662.5 1852659.9 2679010.4 1695564.5 1733127.8 1478592 978438.7 2789578.8 1902937.9 1985306.8 2215840.8 2619259.6 0 1524839.8 1506851 1812504.3 2854075.3 1312399.6 905787 2284261.6 764865 1484197.7 3125292.5 1107221.9 1404330.1 1198108.5 1299934.3 3389049.7 1517436.1 2093519.7 2099912.4 1478407.1 2171540.7 3208417.8 1595495.4 1405354.3 1320094.6 1364925.5 1239265.8 1037369.4 1186603 1165394.3 1389044 1934792.4 2001340 1646544.7 2403920 2440257.2 2261927.8 1425411 2770779.6 1732105.9 1089739.5 1630924.1 2332036.8 1740129.3 1114463.9 3353819.1 1405974.5 1302795.4 1292821.7 3064684.3 1231188.6 0 1729833.2 0 2451498.6 1146721.3 1856801.6 1902162.7 3206896.5 1823559.1 3313401.5 1629321.5 3066844.5 1603666 0 1414517 2562439.5 2027752.1 2772748.2 1570494.6 1402194.9 2766076.6 1819391.8 1481879.8 1460630.9 1023116.9 1310813.1 1271083.5 1369578 1109485.6 1382551.4 2890931.1 1007927.8 1041096.9 1623718.2 1376759.8 3081471.3 3089326.6 1728426.5 1233127.4 2047801.4 1830737.9 3786729.7 1951144 3005619.3 2323129.4 1021583.3 1869873 1514188.1 2698661.4 1376431.6 1390588.2 1463956.1 1316311.5 3120094.8 2558394.5 1603054.6 2466408.7 2597357.8 2676706.8 1493386.3 0 1674469.3 2797451.3 1860977.9 2150258.9 1007311.7 1516314.1 1627963 1510595.1 0 1995833.7 1536432.9 1642816.7 1589541.3 1386163.8 960111 1231117.9 1201055.8 2378886.2 3035625.6 2195129.6 2291171.7 2138979.3 2488684.8 1748338.9 1331992.1 3728629.6 3894460.4 2553436 2074881.5 1520987 1512177.4 2151737.8 1771972.9 1679221.3 2192093.2 1871106.7 1900343.2 1224756.6 1178433.6 2576559.3 982118.5 2516732.3 1473173.4 1682699.6 1196745.1 1393358.6 1314577.8 2095985.1 1753471.9 0 1632054.4 2085038.1 1256737.3 1670294.8 2476836.6 1373296.5 2750376.5 1636933.5 1259010.1 1228787.1 1244850 1770526.3 480.2855_172.9 - - - - - 480.2855 172.9 4 480.2992_210.8 3178481.6 2512359.8 1990090.1 2194644 1243157 1641334.2 2392948.2 2560075.6 2090305.5 2314198.6 3207233.3 1118828.6 1082712 1270532.4 1938835.5 1603164.6 991446.2 949551.4 4867407 658331.2 732863.7 2586464.9 2107596 1661970.7 1367267.9 1862534.5 2300644.5 4215548.7 2658698.1 1753400.1 1107728.9 2572826.6 1177207.2 837641.6 1832096.4 1107503.3 1305618.9 1378234 1741006.7 1102353.1 1397561.9 901671.4 1501901.6 547638.6 0 2338883.3 1461310.7 1809756.8 2045686.1 2087355.5 2165277.5 1454477.9 926725.1 1545914.1 1813388.4 2572106.2 1794335.7 2131883.5 706765 2625856.2 2018029.8 2349377.9 2580197.8 2067913.3 2686820.6 1028380.7 1838056.1 851905.3 757637.9 532657.4 2147943 1144628 1489139.6 1924351.3 1867911 1302925.8 1243813.8 1763545.2 2255288 1306432.8 5183553.4 2109049.5 1127394.8 1990330.3 1909611.7 2013699.4 1907300.1 1334424.1 2193655.4 592193 1861327.5 4942212.2 1933924.1 2766884.4 2126216.9 2810306 998871.2 1580514.6 1821281.8 1401088 2138227.1 1991441.1 2075434.4 1109100.7 2453746.2 2756792.2 1213495.3 1810160.1 1715784.1 1632798.1 949361.9 5649301.7 1092833.3 2282143.8 1284585.1 1366991.8 1126437.5 1387175 1826202.5 1364967.4 2317640.2 1130291.3 2220838 2742855.1 0 1539003 0 2282636.1 1533977.6 1404847.9 1826091.9 1473172.2 1395712.5 5211532.6 1604422.6 1499352.4 1308012.8 677956.5 1572182.9 1635601.2 1344539.1 1847345.6 2532700.1 1741829 1722760.1 1417095 2348421.7 1867639.6 2032258.2 2027932.1 2178836.3 1873953.8 703354.7 835461.9 1422102.1 1370092.9 1720053.5 1505558.9 1030760.9 1881789.8 1178831.9 1634397.8 1770023.6 598468.2 1394677.5 2374030.9 925605.8 1308950.2 5031500.6 2029388.7 648792.4 3517558.9 1414187.7 2979633.3 2013240 2002787.9 1819086.8 1931952.8 1278221.7 1403178.4 4037122.7 1471931.5 1539373.4 1925371.3 0 1328409 2527140.9 2562637.7 921451.3 1051757.7 1743041 1247395.1 2358938.7 1298075.8 2032442.8 1550532 3341620.2 2849625.8 2844332.2 2589425.6 2474258.9 2220153 1778002.1 3378283.5 1485397.5 2301150.8 1160867.6 1412895.9 1190937.2 1495192.4 2676229.3 4972909.6 1792357.9 2492938.1 828160.6 691793.4 939587.1 1022260.9 1058797.1 1416679.4 1551936.6 1061187.2 2290983.8 2362501.8 2739230.3 2977735.4 1306079.1 1166350.6 927029.3 1450377.8 982647.4 1519419.1 1625962.9 916583.2 1085229.6 602882.2 2109669.9 3406068.9 1878398.4 889660.4 2543630.7 1867579.2 1620866.9 2587805.9 2250708 2653474.7 2651347.1 480.2992_210.8 C02633;C08811;C08819;C08838;C16499;C16992 20-Hydroxyecdysone;Crustecdysone;Ecdysterone;Ajugasterone C;Inokosterone;Pterosterone;26-Hydroxyecdysone;Callinecdysone A M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=NKDFYOWSKOHCCO-UHFFFAOYNA-N;NA;NA;NA;NA;NA 480.2992 210.8 2;2;2;2;2;2 480.3095_223.1 134785449.3 125848885.7 136704184.4 135418511.8 44429770.4 44598961.1 58557148.8 96270670.7 70808638.8 89242487.1 86968288.1 59036299.4 63516454 75369871.9 75599521.8 78019854.7 74101029.5 49227213.9 108829023.4 89016847.1 60199764.2 74903433.4 64918062.3 69350414.7 85953508.1 174664074.4 163664574.2 90430091.6 84387851 94688388 77069176.9 114502480.8 88571223.3 59210523.3 80921460.9 87495811.7 65537933.5 71507236.1 79652190.6 79132324.2 69916842.2 73590619.5 75934709.2 75124162.2 105104079 64157451.5 99427053.2 75888833.8 142300222.6 136253193.5 162717910.5 142723290.1 153211221.4 147514296.3 79768306.7 100528719.4 73667880.6 76222441.8 49609730.4 51319104.8 97603716.1 71332450.8 99415286.1 71585748.4 96662065.8 76615541.2 88105448.6 56282049.3 48052077.1 61764764.7 69606573.8 76664654.6 61117442.9 69702117.3 156009728.2 155983918.4 73495704.1 65314112.9 95284766.9 56933889.8 116742985.5 56514147.3 108051529.4 69267511.4 82944678.2 94855912.9 89370754.4 108164883.4 57926947.7 58525516.3 100837337.2 112522697.2 74550338.6 72204907.1 64496432.1 91145658.5 67635774.5 144303994.3 142899459 146610579.9 146581912.1 150049320.3 149731855 53786015.3 96750626.9 100943461.7 85029195.9 84581426.6 72865528.3 90433424.7 62876283.9 98119990.1 60254959.4 90362165.9 60760128.8 85571276.3 68649628.3 65520793.4 88841380.8 68165289.7 102551917 59481065.6 80094913.2 158022781.9 70241417.5 109659215.1 120315541.2 77152732.2 65801459.8 80040289.4 72693464.9 68844940.4 81051506.7 105566452.3 67328517.1 69209453.6 84319361.4 19895397.2 63699078.3 85596476.3 59800946.2 94001971 95908499.6 81409668.2 66120005.9 107062425.8 160745228.7 167905344.8 127489603.4 139359463.6 157487870.9 142804016.8 41265106 80383860.6 67308071.7 69341201.1 64660078.2 73723305 59784726.4 85161581.5 83460973.5 79254573 70345259.6 54539327.5 105501588.1 78573028 63048778.7 74098492 66435087.6 66818823.2 59297550.9 57292868.9 78090532.8 160960332.3 149848529.9 99130428.1 70228100 89175387.9 98749860.9 77672696 63052524.8 81259254.6 67006739.4 91355337.8 86341345.3 62997478.5 125264179.1 61907460.3 97411986.4 66483798.1 87687975 63947864.9 85246664.3 93866704.6 100875374.7 89040884.7 181536033.4 120542997.8 133333816.7 135767500.2 151574140.4 150915809.9 84161766.1 56767082.6 79408453.5 89012104.8 60730851.6 75891707.2 67084121.1 53612450 86412762 88597344.9 83660618.7 90097029.9 75035032.6 75018608 59649556.8 81554306.6 77831167 72983126.5 74424290.9 63285675.9 147016103.3 144514172.3 51073453.4 79386003 83587492.3 76173702.6 52629910 86119836 78471070.4 89912043.6 88738590.4 51345525.6 36104030.4 72918301.8 93584109.3 98975992.9 65137189.6 65936090.8 107506745.4 91560453 78890556.6 158098025.2 152230633 150279829.9 112141041.9 480.3095_223.1 - - - - - 480.3095 223.1 4 480.5008_228.1 596800.5 477784.7 415126.4 425860 0 0 78243.5 213920.5 223009.8 226346.1 12260.9 158063.1 1024.7 187129.8 19799.6 32038 339365.9 0 0 0 0 0 63848.6 0 1018563.9 540164.6 572837.6 0 0 0 0 178908 0 0 344721.4 0 0 0 106819.8 171982.7 116076.3 0 1418490.8 0 99173.8 0 8746.9 0 459425.3 319300.3 530634.5 682717.5 745250.6 692184 2857.5 197117.8 0 0 0 0 51411.2 0 214681.4 0 187792.2 0 71655.8 0 0 0 0 684518.2 0 0 581969 545407.8 108845.9 326036 140726.2 0 222233.6 117081.5 58346.4 4269.3 101652.1 88087.4 89191.2 182180.4 382545.3 0 228982.3 41024.6 0 1047263.1 0 65617.8 0 460735.8 531817.6 643816.8 243039.4 291055.4 269897.9 113413.1 75861.1 120400.1 75558.2 82743.6 0 712065 226815.6 383628.3 0 490627.3 0 149850.7 0 0 1703809 81060.5 130473.8 0 0 239658.5 0 0 0 0 59516.2 195734.9 119034.6 0 0 0 0 0 0 0 0 0 0 0 0 551393.9 0 0 115933.3 117793.1 96613.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201174.6 0 331593.7 120030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31525.9 0 0 0 140171.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586917.1 553738.4 0 0 480.5008_228.1 - - - - - 480.5008 228.1 4 480.6574_21.5 0 0 1316890.2 0 0 0 1741529.7 0 633999.4 945655.7 0 0 0 490386.3 0 777738.6 561065.8 0 782060.4 913987.7 0 814085.4 768633.6 1084292 435459.5 1468252.5 0 0 966079.1 697120.1 0 740927.7 1166672.4 0 1373204.2 792121.6 909185 989954.7 849571.7 1095047 381156.4 658514.2 567043 782823.5 0 0 428495.7 141189.2 1417857.7 1096879.9 0 0 0 0 749469.3 809643.9 614739.5 1552626 270307.9 861235.4 1200701.6 0 0 340383.7 0 1046786.3 1465087.9 809801.5 1084699.5 915580.2 1161867.5 684715.3 0 769915.3 0 0 0 1353356 619641.9 996718.7 0 1315818.8 477632.3 693056 0 0 1332902.6 791373.8 316627.6 559879.9 619774.9 523933.8 688222.5 510422.7 1047361.9 1064630.4 1082846.7 0 0 0 0 0 0 1925072.6 1618338.6 648846.5 788241.9 625207.3 0 0 1016494.4 470674.4 0 940788.3 0 616952.6 802502.2 0 578775.9 962026.8 0 1280919.5 731422.9 0 842297.4 487468.9 916198.9 650024.1 455810.8 1174801.8 674816.9 1230469.1 775763.4 473812.6 718102.9 1119356.9 0 0 675848.5 853859.8 618085 736559.4 974135.9 229795 1186845.3 1072263.9 0 0 0 0 0 0 849336.2 576699.2 0 678453.4 1225648.9 676473.5 204950.9 780733 719497.4 886145.9 718200.5 717276.6 660716.1 1347976 678536 0 1247439.6 0 918189.5 972010.6 1103133 1597216.6 1161438.7 0 1449636.2 915147.5 634995.7 1058353.2 1340409.2 1309595.2 660031.9 514037.2 751457.9 602977.2 0 610685 411455.1 892226.3 0 285191.7 465018.3 1099885 0 0 0 0 0 0 0 0 752449.7 0 744259.4 875819.9 1314439.8 0 0 678377.9 1104385.1 654504.3 1451145.1 629535.5 0 1037274.3 527881 0 919097.9 0 0 1423030.9 0 0 0 687728.5 0 1322553.6 543176.1 710116.9 0 668524.8 0 614568.9 0 0 1645810.5 422152.3 641273 841101.1 660191.5 0 319967.9 0 0 0 1234942.4 480.6574_21.5 - - - - - 480.6574 21.5 4 480.7052_22.8 1386008.4 5984471.9 8594998.4 8296008 1995909.9 1515588.6 4375467.2 2112391.5 3337030 3016710.5 4957791.9 3543096.6 3645302.3 2279783.1 2873498.5 3582472.9 2110608.2 4017922.7 3789872.5 2958449.9 3462694.1 3088335 3365130.8 4730315.9 4579485.1 8358145 8394855.8 6223423.4 4122988.6 3996616.9 3248953.7 3501097.6 5343265.8 2499811.7 4663539.6 3883781.8 3268129.7 4550819.5 3929170 2922593.3 2244240.9 3545249.1 3142099.5 1936046.9 1472509 3660930.3 1850071.6 2300729.5 7958548 7563087.2 5825660.2 6583658.5 9094993.2 7998846.8 2908006.6 3547193.4 3487551.8 3231792.8 2056360.7 2781256.4 3961145.2 3145670.5 3325833.8 1538630 2836607 3069533.4 2497369.8 3420374.7 3531669 3379633.5 2853502.2 4492377.4 3670616 3684357 6885829.9 8258826.6 2760005.4 3571826.4 3219163.6 7857507.2 3611091.8 2235232.7 3911228.4 2204240.7 3616541.5 3730067.5 2645329.1 1597712.9 4098270 5064951.5 1788395.1 2338002.8 6172524.7 3217996 3520407.3 2946769.4 3381038.5 7657429.4 8446496.4 5678887 7186043.2 6767554.6 7122621 2900191.5 3456958.3 3141608.2 3158939.4 3877949.6 3372010 3330944.3 4206932.9 2565932.3 3497857.1 3521716.8 3164203.1 3503040.1 4435894.7 2347133.7 3441062.3 2843133.2 2589913.6 4667445.9 2838547.8 7508660.7 3298458.3 3158417.9 4069168.5 2863876.7 3716108.5 3446413 3254537.8 3884534.8 3590129.1 3411968.4 3325283 3743697.9 2684739 0 3258418.7 2770492.2 2699116.2 3005366.2 2455659.1 2265513.5 3576059.6 3877944.2 10892867.6 10995612.7 7899187.3 5052241.7 8239141.4 4928737.3 4202446.4 2733794.6 5183607.6 2614641.9 3812076.1 2661448 3485290.2 3161123.2 2462721.8 3901351.1 3594162.4 3839317.5 4078168.9 5850985.4 3389030.1 3055120.6 3877018.4 2635020.5 2632925.4 3243680.3 3860961.5 9588155.3 5196434 2520959.2 4405468.9 3172194.4 2340923.4 3408569.1 4371447.3 4096194.6 2871355.2 2046262.9 2362002.7 3309974.8 3444913.4 3297416.2 1867457.5 3060143.3 2747712.7 3790240.8 3367275.6 4012786.8 3981324.2 2040657 10132138.3 10844220.1 5560655.5 5768332.3 8712824.8 8552799.7 2681184.4 4661184.6 2503932 3216337.8 3504104.6 3224456.3 2991090.7 3964951.1 3692906.1 3334760.6 6471525 3174444.2 4681958.7 1713848 3121918.7 788415.9 4369427.3 4971857.6 1783135.7 2657884.8 8036820.8 6816035.7 5008783.9 4117515.1 3682082.3 3033145.8 3083535.6 3536085.8 2563404.4 6294174.3 3715888.6 3938502 0 2852955.2 2086734.7 1505962.9 3760044.1 3375530.1 3424588.6 2404992.5 3022754 7146733.4 7268424.5 5563547.3 1087213.7 480.7052_22.8 C18204;C18205 2245-Tetrabromodiphenyl ether;PBDE 49;BDE 49;2244-Tetrabromodiphenyl ether;PBDE 47;BDE 47 M-H;M-H Multiple NA;InChIKey=XYBSIYMGXVUVGY-UHFFFAOYSA-N 480.7052 22.8 3;3 480.795_23.4 26723045.4 5770386.6 13670757.8 14907997.5 31085462.5 26997957.7 30162879.4 22371616.8 25397328.2 17649568.6 28127424.4 33650187.3 31968108.3 30508370.7 29262914.7 34074267.4 31301814.9 25591785.2 24884315.6 30072937 33083228.3 29145515.5 26070836.2 35831915.3 33421528 11052585.7 13630625.1 22893651.4 30495038.2 27728388.2 29909860.2 28615586.9 34582995.2 30482134.2 19744957.9 33624379.3 31261718.8 32996795.2 29537227.6 30585528 35602346.1 26698344.1 26553777.3 28272039.4 17241549.5 29690527.1 27971035.8 26969041.6 14498423.4 12626054.5 4707866.4 4603755.8 11500735.7 10037433.5 29277137.4 31741987.9 29920149.5 29961096.9 32025911 26570608.6 26418171.5 26802925.4 29097326.7 29803565.4 27352564.9 31101765.6 28805720.6 30296103.2 29979223.7 24747639.1 26148236.4 26854555.6 30809703 32597080.8 10697256.9 10346422.6 30294748.4 29168971.2 28663013.3 29109691.1 30473026.6 31663254.5 29828874.9 32987603 30178209.9 27714362.5 32419530.6 31916831.1 28779306.8 26497987.1 30502084.2 29121953.1 20627335.6 33515901.5 31686395.9 29002909.5 26059669.5 12572976.5 11489495.5 5393776.6 7327187.6 12811811 12598316.7 30289976.6 27576069.8 29038386.9 28518146.4 27989402.5 29200602.4 27719957.1 31006347.1 30107740.7 27207748.8 28635611.9 27499081.5 31398654.2 33691253 27696896.9 28565872.9 26047236.3 19257617.9 26352676 30899260.8 15859424.3 32412162.9 31360065.2 18965748.3 31340215.1 33550120.2 27481619.7 24923809.1 30426270.4 30791524.9 29005286.8 31472600.4 30962082.3 31543953.8 15782165.9 30357332.8 31889037.6 31540313.1 32829448 28471142.3 30521175.8 30771360.3 32873746.6 15249904.1 13110264.4 6247443.2 3817374.5 10639811.9 10463955.2 27012963.8 30257087.4 27601642.4 30420401.1 28688372 28131205 23101847.3 28920238.4 27799494 28055232 31469090 33519717.5 34796794.5 29505162.7 30550937.1 30869840.2 33264662.5 33099160.3 30561426.1 33239516.5 31472665.7 12567163.6 10892832.1 32578204 32248041.4 31183287.5 28282768.3 31044125.7 32528180.4 29630860.6 28968164.5 26005078.4 25452029.1 22796631.2 24886330.1 25596857 29604691.7 31259287.8 29812409.4 30082177.7 25775420.2 25853720.5 29628425.6 29881330.4 12134269.4 13842658.1 4007295.9 6178606.1 13227216.1 13225848.8 33718437.9 32873815.8 31756298.6 28380154.6 31041544.1 32316642.9 30941307.5 34348287.8 30806815.3 33176390.6 27856020.9 30902800 30083687.6 33830673.9 28340381.1 32681970.9 31638703.3 33397748.1 31968540.6 30861325.4 13330169.6 13169982.2 31151748.7 28882840.5 31810230.4 30931932.6 32561912.3 29099026 31687156.9 20294037 25418545.8 20091224.4 17075650.8 30251878 24561831.8 18159567.3 26945513.8 30992366.2 30602705 24157431.4 28162830.9 12903659.5 12855857.6 5683233.1 28742333.7 480.795_23.4 - - - - - 480.795 23.4 4 480.8133_28.9 0 0 0 0 23205778.5 3729844.8 3693803.4 2989315.5 3608752 18900617.6 8740178.5 3054680.7 3267867.2 13554979.2 25027157.4 4984991 3027160.9 2586140.1 7599902.7 13018196.6 4120578 12982832.2 3289259.7 3861349.1 4648915.1 0 0 14235126.9 0 19289630.5 4534056.7 3509352.5 4120676 4086272.7 3118074.8 3079278.6 4717313.8 13804626.7 3383527.2 4588735.1 5795111 9895984.9 9098766.8 4706514.4 7498921.8 4043191.6 2926367.6 3164879 0 2283982.5 0 0 0 0 3374218.4 12402718.9 2988174.2 20994590.1 21711017.6 2945538.8 2463383.6 11758425 3096586.3 19385992.5 2749454.3 3339849.5 11285965.7 12111906 3224737.1 3728113.4 4150831.1 4266647 10958764 13463458.7 0 0 3513784.1 3513721.4 2715819.2 3337360.8 18527510.4 2733084.9 2858996.5 12116215.6 11939649.5 2647289.4 3370302.7 3098073.5 19228847 2601652.8 3676729.8 4953375.9 2798795.1 3975313.9 12367136.8 3208865 3827194.3 0 0 0 0 0 0 4113997.6 2907987.6 2823128.2 4049860.1 5486872 3725857.4 16328727.9 5487315 2557974.7 4779924.9 17533419.8 3166611.3 3271701.3 4477117.3 2712577.1 5728974.4 4990958.9 16687874.8 13871404.9 4242889.3 0 20165377.8 18289275.3 3852051.7 3532214.4 5518996.3 6632745.1 12093100.2 3696251.7 6613020 5723724.3 5835312.9 18345361.5 3971427.4 0 5718513.7 4058268.7 4461468.8 4228223.4 4663997 4921009.6 18708223.1 5403634.7 0 0 0 1132049.5 0 0 11340199.9 3391260.6 1645999.3 3113433.5 2370605.3 2457409.5 1844584 3976485.1 3854787.9 3532176.8 3391233.4 15360372.9 5006377.7 4559298.4 2327892.8 14638490.7 16261153.1 15019764 2564706.4 3219304 4115904.5 2218614.7 0 3582543.4 13751564.6 3787664.6 13253181.8 2640121.3 13472842 2383523.3 13131985.2 28344937.9 1570358.9 6576902.9 6845320.4 2649364.2 12737593.5 13610278.5 12507356.2 2474395 11462101.9 10708042.3 13748558.6 3038562.3 0 0 0 0 893123.9 0 2687690.3 12999335.1 12564175.6 3917523.2 13646508.8 2403655.6 2529069.8 19120733.7 2440360.7 2615614.8 1967498.6 2269994 2281495.8 2791660.5 13358062.9 22739063.1 1803639.8 2732089.6 22770944.8 11851250.3 0 0 12953233 3800225 11732910.7 2361568.3 2687706.7 11532514 13923880.6 2192861.8 8021577.5 8937526.1 0 5007066.5 4772611.1 7251013.1 8520236.8 3560890.2 14168647.2 8347016.8 12795496.1 666166.8 0 906076.8 2875208.6 480.8133_28.9 - - - - - 480.8133 28.9 4 480.8704_196.6 0 317567 0 0 332792.7 383724.2 0 377168.9 0 187171.5 0 327047.7 359886.7 0 0 412290.4 0 369097.3 295338.3 418493.8 371813.7 0 366442.7 222769.3 190407.9 308647.3 0 0 291015.7 0 385453.7 0 312142.9 396663 339972.4 358822.6 366602.6 329494.5 0 227095.6 373016.3 0 0 418599.6 0 391151.6 371945.3 346386.3 307912.5 247109.2 0 348732.5 0 358767.1 494002.4 0 398161.3 0 0 324474.4 342117.1 366624.5 0 376994.7 0 277130.9 0 0 400889.2 356209.9 339937.1 0 218828 0 0 323861.5 0 319986.3 0 0 0 237552.8 0 0 0 334718.1 425551.1 0 0 397067.7 367220.4 244348.3 0 375041.2 346546.3 294219.3 324263.9 159081.2 259858.9 257197.2 306586 0 371323.7 0 359216.5 286788 390075.3 350251.4 306105.1 346849 287365.7 244331.9 0 349525.1 300859.3 417241.4 425598.4 0 448900.6 326051.2 0 345707.7 349881.1 233598.8 303188.3 313820.6 0 287987.1 337626.1 355435.8 0 0 319755.3 449287.3 297520.9 351868.9 274587.1 223422.9 363662 357873.2 299359.5 0 347021.7 378370.8 146165.6 412722.6 0 0 284671.5 0 437376.3 343537.4 348857.8 338017.8 0 293274.3 369036.6 386699.4 395939.6 317151.8 0 355224.4 373348.8 239307.5 300605.6 329539.3 322422.4 0 357467 235818.7 288723.1 345232.9 283180.1 0 335663 0 0 0 337091.6 408979.3 158017.7 353231.8 346316.3 0 351329.6 0 0 392783.5 0 345007.4 281968.2 317343.9 274426.4 530561.7 321573.9 324172.2 0 181695.7 352572.3 340025.6 0 368887.9 0 313375 0 0 0 377991.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395213.2 307198 0 0 0 0 319049.6 326242.9 0 0 0 181925.9 0 480.8704_196.6 - - - - - 480.8704 196.6 4 480.8707_51 0 123244.1 323681.5 0 0 456382.8 0 463089.3 0 99188.1 0 218333.3 408128.4 0 0 287695.5 0 259585.4 208812.8 0 147868.5 0 0 0 231910.4 0 0 0 406182.7 0 601218.1 0 245454.3 194260.9 143677 338144.4 367442 353845 0 264001.7 378870.1 0 0 481134.8 0 0 483768.4 322770.8 0 1878956.7 0 0 0 5968.3 399852.3 0 672326.9 0 0 0 389137.8 0 0 0 0 335262.2 0 0 399421.6 471871.7 0 0 140442.1 0 0 481.4 0 407909.1 0 0 0 291312 0 0 0 280300.1 324280.6 0 0 270294.9 0 174839.6 0 285296.3 0 337470 256557 0 95355.2 1671555 0 0 0 0 438731 224020.3 376298.1 395240.5 542326.7 443010.6 2108391 209824.6 0 356196 525236.5 0 244737 0 0 0 0 557503.8 396811.4 83144.7 0 282555.2 0 176294.8 250520 349461.2 0 0 326443.6 416753.1 177300.4 0 324276.9 284513 192646.9 367281 171553.7 0 213818.8 275637.9 80714.1 478716.4 0 0 250068.9 0 861019.7 11935.9 0 275403 0 0 310378.4 303136.7 1798495.3 475515.3 0 0 216225.1 242561.3 371844.2 413852.3 263573.4 0 0 0 234341.6 242042 282766.3 0 294161.1 0 0 0 344325.4 0 142787.1 335298 0 0 369284.8 274589.2 0 0 0 0 0 304052.2 66966.3 0 0 178040.5 0 245313.3 0 68992.1 0 92434 0 0 0 0 0 859665.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371341.3 435278.2 0 0 0 0 400004.3 0 0 0 0 70665.8 0 480.8707_51 - - - - - 480.8707 51 4 480.9415_237.1 0 1098880.5 5675223.9 5881823.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5196086.6 5481179.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5336480.8 5194041.5 1214049.5 1009940.8 4821911.4 4999129.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5567159 5590019.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5420801.5 5461189.3 1147610.3 1285225.1 5432725.2 5328927.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5585707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5126871.4 5406352.9 1038375.2 1285110.9 3931283.7 5654481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4346509.6 5710724.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5936724 5572356.7 1207015.9 1045054.6 5292373.4 5141927.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5286883.7 5358491.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5039770.3 4750931.6 1178791 0 480.9415_237.1 - - - - - 480.9415 237.1 4 481.1505_47.2 0 0 0 0 0 0 0 0 0 0 0 0 0 334456.5 0 360248.5 0 404580.1 0 628931.9 644806.7 277116.5 0 0 0 0 0 0 260301.8 0 541280.1 207842.2 0 926900.6 2180408.5 0 0 280975.1 573486.7 0 0 703435.3 368988 432131 745360 425985.2 1440310.4 531817.1 0 0 0 0 0 0 250337.3 0 0 0 623560.6 0 592149.1 0 0 945303.9 1506099 0 864752.1 0 672760.2 0 0 0 228815.5 1674006.4 0 0 0 803225.1 350428.8 243325.2 0 279782.4 0 297888.9 652398.9 458063.8 1306060.9 0 195712.1 0 1592383.5 32489 679506.1 686721.5 295005.6 337140.5 1173013.3 0 0 0 0 0 0 320668.7 1830192.6 1619983.5 233668.6 424231.5 0 444978.2 690928.4 546174.6 1324814.6 182000.1 341650.3 336529.1 0 0 228418.7 812971.6 0 0 0 0 773596.5 1176302.1 240334.9 338101.2 103572.8 271562 937941.2 0 125028.4 840290.3 1046290.8 0 0 0 853112.3 0 0 680182.7 0 0 261651.1 2090695.8 0 0 0 0 0 0 692888 0 0 0 0 0 0 401654.1 0 267615.6 0 0 0 0 0 0 0 0 74692.1 362974.1 860736.8 0 0 0 0 981570.9 0 524420 305572.1 0 291457.1 0 365608.5 400491.2 817920 488033.7 520226.7 284928.2 406358.9 0 2289192.8 1141586.5 1142761.7 549572.5 0 0 0 0 0 0 0 271401.9 429400.6 0 399392.5 0 452874.8 0 577605.6 660617.5 550176 827411.7 0 478223.7 864647.8 2218669.1 434818.6 349305.7 403499.1 307493.7 0 0 486948.6 0 0 0 0 768981.7 2115092.3 274790.6 409943.3 0 0 213376.7 0 245941.5 0 0 0 1125074.9 293716.2 0 0 0 0 481.1505_47.2 C14129 SSR 125543 M-H Unique NA 481.1505 47.2 3 481.1843_185.9 146824.7 0 0 0 123327 159980.3 144064.6 135606.8 187929.2 172008.5 74945.3 107479.3 152580.1 189696.1 164750.8 177246.2 155278.7 162025.4 0 233126.7 54026.1 118524.3 416242.6 60612.1 396236.4 0 0 198075.7 50605.7 517588 209435.8 141644.9 100926.9 123584.5 206558.1 298544.5 395812.5 101061.3 139416.2 142871.2 56462.3 56678.9 0 0 0 81238.3 0 26629.4 0 0 0 0 0 0 80731.7 390781.6 0 286101 155042.9 264082.5 95202.4 143949.1 220895.2 311187.8 81371.3 87083.1 0 83298.9 58519.9 342256.3 284977.4 0 0 76726.4 0 30262.1 0 71416.1 188200.9 166688.8 110818.9 0 352524.6 112002.5 0 125584 146061.9 169321.5 305034.9 0 155227.2 162091.9 161384.7 0 0 86097.4 18699.4 0 0 0 0 0 0 280362.7 0 160649.1 0 52985.8 0 0 69563.6 352682.3 75252.3 263506.3 178948.2 134089.8 0 0 0 100134.7 224301.9 0 0 0 0 55237.2 196981.2 363697 0 0 14585.3 153390.9 98333.6 119794 95908.1 340847.4 350891.6 0 251478.6 179234.1 200712.1 0 0 103763 60964.5 55506.6 0 0 0 0 0 0 125009.9 370907.9 0 193387.7 80101.9 241455.6 106191.7 121660.9 154637 195006 106507.9 201320.9 120357.5 0 215834.8 0 252607.4 209526.3 92406.2 77543.4 155560.2 0 0 0 221006.1 114904.3 140353.2 0 150061.4 0 71474.9 0 154536.7 0 0 153709.9 618693.6 40983.3 0 0 91009.2 0 0 0 0 0 0 0 27835.6 0 0 48722.7 245631.4 96507.1 203785.1 0 27479.8 0 165630.5 0 0 255267.7 0 0 0 0 0 227130.4 222129.9 0 0 0 0 105933.9 0 0 148893.6 95027.5 217732.1 128204.9 0 0 0 127452.1 124137.2 271132.5 0 0 0 0 362894.7 0 0 0 0 481.1843_185.9 C09080;C12666 Daphnetoxin;Prednisolone sodium succinate M-H;M-H Multiple NA;NA 481.1843 185.9 3;3 481.1873_47.8 153936.5 0 0 0 442049.4 411586.2 72273.7 368871.6 1192368.1 643867.9 318020.5 768804.7 282140.9 335543.8 353930.2 1015099.2 300797.6 639205 123355.5 366774.3 318516.1 406052.1 0 788578.4 169637.8 0 0 210370.8 293384 0 384367.5 624104.1 365619.3 0 477785 467669.3 300513.9 0 923311 419983.8 681443.3 702569.6 0 370456 445690.4 394296.7 0 1000273.2 0 0 0 0 0 0 362805.8 0 0 501229.6 0 387948.1 0 550051.8 0 455067.7 316434.6 505707 436392.6 0 141944.5 0 359592.2 0 0 205163.5 0 0 0 0 0 0 970392.1 0 334564.1 0 0 0 0 363229.9 397596.9 0 0 1298184.9 0 0 0 279392.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255440.1 0 647941.9 365861.6 540682.8 126082.6 469846.5 0 0 0 133539.7 0 838566 0 264285.3 247738.9 996914.9 735182.7 677985.6 323650.9 203089.1 824413.8 326186.3 0 830912.8 408282.7 467096 0 0 330839.1 822051.8 0 395147.3 457941.3 554321 111798.6 0 0 0 0 0 0 640600.3 354003.2 0 208505.2 431480.8 533479.1 726708.7 616628.6 816704.8 791563.6 143360.3 402542.1 430975.4 0 0 0 281510.5 365965.9 301341.2 317366.8 315839 0 0 489235.4 176235.6 0 0 0 160899.1 0 328362.7 256635.3 812243.6 262469.7 0 698945.2 0 156534 585391.5 0 1160862.8 998818.7 0 0 0 0 0 0 1092200.3 0 0 477551.4 373780.7 366727.2 521844.9 48007.7 389551.2 0 221254.8 343719.1 0 0 0 0 0 0 0 342373.5 953531.2 462051.1 0 0 315988.4 374215.9 431763.1 0 118287 417284 524454.3 598890.6 0 0 0 302279.1 239331.1 765266 0 743780.1 0 0 967688.4 0 0 0 0 481.1873_47.8 C09080;C12666 Daphnetoxin;Prednisolone sodium succinate M-H;M-H Multiple NA;NA 481.1873 47.8 3;3 481.2357_175.3 1982091.2 7767104.4 9961074.8 10134602.3 372514.1 409088.4 255864.1 442492.6 239917 793247 266862.7 296016.6 401946.6 373469.2 350951.3 462738.5 223200.1 306916.3 254012.6 916570.8 526677.3 331529.9 267282.1 226805.6 339147.6 10106710 10483644.5 242832.7 377379.2 451173.4 360519.1 473105.5 272544.5 446369.3 689171.9 273745.8 0 297629.7 229697 624512 221267 333267.1 355665.7 554611.9 510093.2 426079.7 515918.7 358367.3 9173982.8 9024539.2 9406530.5 4704581.3 7629647.2 7584668.7 336701.9 1582267.4 356922.3 341818.4 638146.1 265008 477491 268283.9 1690416.5 384137.8 491242.2 557904.2 669610.6 168495.2 700444.4 685161.7 188498.5 451844.3 225908.9 343116.9 11219194.8 11404317.2 557580.4 214541.1 154912.5 691819.7 398352.1 443708.9 491467.5 48236.6 212410 493885.5 149154.6 525542.8 435765.3 274898.4 352424.4 266915.5 400660.7 363572.8 307651.2 509372.2 639334.5 10630633.9 10342679.1 9846604.7 7397221.2 10231970.8 10155428.5 402234.1 644832.3 602546.5 560774.3 821153.2 287525.3 600796.3 349098.4 0 438629.7 252924.3 416897.6 474991.1 505206.3 358257.6 496454.1 316901.6 328041.7 390825.1 361600.6 6977930.7 564670.8 1538314.9 419122.2 0 253971.9 304804.6 359108.9 390707.8 234815.4 285704.6 351146.7 415324.9 525540.5 0 200276.8 281236.1 493092 656328.9 453154.6 195777.8 554238.7 1878190 12533400.2 10581377.2 9395653.7 9020008.6 2085720.9 7919452.9 281241.4 448101.1 906467.5 364151.3 311944.8 239412.5 253016.1 440380.6 229916.8 300921.5 257754.5 333994.6 706897.6 804232.3 439989.3 612856.1 0 0 296432.4 427033 0 10958584.4 8018769.9 0 309649.1 513194.5 621341.8 502408 389719.3 268502.1 509238 314750.4 908774.4 344643.9 0 491526.3 619794.3 381957.2 231805.3 277188 375747.4 719016.8 487393.4 329678.6 13784632.2 6852522 9071410.8 8270897.3 10043368.5 8309751.4 430157.5 253900.6 259286 371689 97597.1 87649.1 32086.5 0 54419.3 85977.7 475324.3 0 210067.9 274794.4 3743.6 0 524928.2 217362.1 365300.6 19023.1 8257444.9 6455357.1 21391.4 215910 94283 274299.3 176974.3 2483376.2 0 1944308 421470 127388.3 0 443447 297359.5 245902.8 0 122178.7 76745.5 0 119255.4 9909602.6 9619539.7 9457253.1 1440330 481.2357_175.3 C08719 Sophoranone M+Na-2H Unique NA 481.2357 175.3 2 481.2437_36.4 0 0 0 0 721733.9 1763662 859322.5 757991 677406.8 2272290.3 448094.6 1288088.9 1588261.8 454286.7 0 1109793.1 417180.4 1040052.1 1212805.3 0 959113 1719316.5 1138736.2 989285.8 1284266.9 0 0 498501.3 1562502.4 722796.5 1130280.7 715881.8 2436834.2 696370.7 0 1842379.3 637945.4 0 1565695.5 1655422 788207.8 1012352.7 0 0 1564261 1254677.8 1675221.9 952770.9 0 0 0 0 0 0 768133 273084.2 465543.2 717129.1 248563.7 1921851.2 1242477.1 1913620 0 1409186.6 1225244.3 960211.2 456406.2 413390.4 0 0 1302636.1 1535179.1 748374.8 1895867.7 0 0 1722050.3 861177.8 0 0 1583941.3 310669.9 1802484.7 0 868740.2 1206225.9 709539.9 1500200.3 926482.7 158036.9 1013874.3 924483.2 1495791.4 1483217.3 0 2422918.3 1163538 0 0 0 0 0 0 514120.4 2420146.5 2446846.2 758640.8 1032845.6 1592904.7 759741.2 1090412.6 843409.6 1701703.2 832114.7 1655914.5 1274513.1 788787.2 882566.3 759834.2 548894.5 789661.1 1141500.9 1856999 0 914647.4 745425.5 862434.4 1220088.2 1059779.8 641833.4 656807.2 978131.4 1532470.6 1263832.7 709288.8 1379180.6 471487.7 0 546638.8 1170939.5 2660101.5 880109.6 862862.6 1571476.9 2870627.9 1004303.5 0 0 0 0 0 0 1203687.8 884718 1168601.4 404524.6 1029334.2 1385860.5 1452295.4 379457.2 1617537.1 2533750.6 589279.6 243409 1740069.8 2738101.7 582879.3 1714265.2 1013255.1 1356929.6 293377.3 1831701.6 1520249.1 0 0 1259950.7 991376.7 982946 1611248.6 0 783946.8 1235310.7 1130247.8 907028.1 1656462.4 612393.5 783637.3 1007359.5 1440148.2 662671.9 1560089.3 329712.6 1280808.2 1311137 565901.6 341678.5 0 0 0 0 0 0 413603.7 0 958978 784187.1 1530409.6 954562.8 671418.9 1144691.3 3011207.6 2500770 699898.2 0 695394.3 903062.4 671273.2 1552208.2 1183735.7 1712787.1 1891433.8 1773757.7 0 0 1426966.6 1177970.2 983330.2 731883.5 744370 1046448.3 970364.7 498881.6 2046028.6 668141.8 0 529162.3 1516134.4 1994112 1023731.3 943555 772780.1 1042911.1 1130905.3 0 0 0 380894.1 481.2437_36.4 - - - - - 481.2437 36.4 4 481.256_156.1 606375.4 0 107629.1 0 857173.3 293520.8 485136.2 1454578.1 354619 476589.7 490246.4 194711.9 0 17190.6 144795.6 792856.1 372391.8 879821.4 968754 691736.6 229406.1 314759.9 176248.8 1481654.6 0 0 50347.7 441665.9 341211 101759.9 637185.6 1438830.2 705483.8 122442.5 382099 575951.7 1597140.6 54097.1 385306.7 964534.1 146205.5 390234.5 0 430152.6 437442 596657 694893.2 92714.4 0 0 0 4317287.2 3725966.9 3537657.9 114600.9 214494.1 323937.4 229355.1 107811.4 254494.1 247345.1 555827.7 302483.4 109566.8 293872.9 275946.3 199838.9 275721.3 0 0 212387 529173.3 162523.2 28937.8 82961.5 28599.3 0 13317.2 0 57445.8 75870.1 138139.3 33368.8 328522.2 0 237044.5 99084.3 0 401660.1 87735.2 567611.4 59201.7 398308 87752.8 48334.3 358751.2 179231.5 0 38011.3 98025.8 2622889 9170.5 0 236518.7 278490.4 113792.1 271735.1 108329.2 0 395276.7 213453.5 0 0 65130.2 76702.1 45462.2 527722.7 0 389823.9 207674.9 597794.8 753431.5 197699.9 0 240798.5 199911.2 354725.2 198666.9 61839.4 209741.9 0 439386.4 266589.6 929813 0 0 550817.9 71379.2 0 252229.3 0 0 1011455 175133.5 37809.6 298836.3 0 4809693 0 222237.5 5363559.2 168498.6 309490.9 187426.6 386338.3 0 305756.9 366620.3 342414.8 281999.5 162649.9 155327.2 239852.1 186666.5 306088.9 242203.2 171364.8 0 276589.3 332312.3 173288.3 114020.6 144549.3 147188 0 0 280725.6 247279.5 0 0 256147.7 156016.2 203570.1 145232.1 286664.5 214221.1 349796.9 0 0 188372.2 204883.8 198287.9 365248 341239.8 196972.3 137293.9 0 3919950.3 191710.3 12729.1 0 3279476 0 0 280457.7 103116.1 759237.6 212437 225235.6 0 0 139781 1124868 440453.2 222857.3 0 0 56982.8 0 321897.8 144072 578222.8 4389168.2 0 252929.6 1014125.5 111148.8 234022.2 422083.4 0 0 0 73750.5 200733.9 0 38625.6 189604.1 394807.7 992964.8 161457.3 389746.1 861423.5 352527.4 0 75349 513977 203503.9 481.256_156.1 C17702 Gentamicin X2 M-H Unique NA 481.256 156.1 3 481.2798_173.3 687041.3 187248.8 211509.2 286158.1 192052.7 314791 262255.8 228585.9 368804.1 413425.7 398228.6 208046.8 270278 278946.2 440026.3 218192.6 334338.8 238774.8 629912.7 262186.2 187483 283548.5 220655.3 246002 239625.8 244139.1 303540 370753.9 387598.7 733555.3 273890.1 212101.6 426247.7 248375.4 546654.2 464522.3 338591.5 194153.9 305634.4 532706.7 351550.3 311070.6 373751.9 197123.7 431417.5 346941.9 121703.9 462972 169570 219486.3 210800.5 75793.9 409854.8 318486 548950.2 278254.7 245645.7 341959.9 597688.9 332286.4 389032.9 319789.6 360975.6 420578.7 240769.8 221600.9 196448.8 93777.1 628043 319434.7 245025.3 399839.6 338902.6 316678.5 340266.4 419993.3 0 340879.6 322882.7 157997.7 466861.7 160130.1 116139.2 346213.6 283034.9 221612.4 182583.1 169553.8 502589.9 258913.6 458617.3 631734.3 201387.4 366395.4 447214.9 239422.7 309019.1 301320.4 294079.5 247419.4 605036.6 315223 194852.2 241945 323516.8 372622.2 253140.1 349739.3 696842 480999.7 302971.9 238814.7 360451.2 115568.7 178972.7 390247.9 415377.2 257748.6 561320.8 211984.9 166393 251938.5 405659.6 179205.7 156873.6 273844.9 258753.5 292013.9 181961.5 293343.9 368462.4 611944.5 240601.6 427330.7 237278.7 481776.3 311634.8 0 259262.4 529375.2 319677.5 562350.9 299156.4 158613.8 318867.5 268615.6 287608 327466.1 245674.8 320236 313851.9 297733.9 188206.1 218449.1 518534 178220.6 213117.7 232491.6 266663.7 439961.8 353703.2 287956.2 223210.3 261131.7 634409.7 650591.4 410777.9 645223.3 415272.2 190251.3 239055.9 196702.5 550327.5 252029 285968.5 322101.3 208419.6 419243.1 606190.6 324125.7 402240.7 428720.1 439438.8 220893.7 203287.9 234838.5 205198.3 274068.7 561057.7 151193.1 236691.3 251690.2 239482.8 162700.9 278332.7 228210.1 332343.8 349058.4 221223.4 121095 290030.9 271166.5 353627.8 475029.1 394955.6 397816.1 821849.4 442968.1 282095.6 0 475661.3 662849.6 445476.1 462743.3 227167.5 275297.9 267260.6 254383.5 257931.8 335087.3 271968.7 237040.5 203071.6 305447.4 361569 128388.5 451244.7 241630.3 246697.1 258595.5 0 237382.2 321658.5 233890.3 0 233518.8 283425.7 163402.8 0 286708.8 295221.6 209725.1 276914.5 307304.9 200168.3 400948 408295.9 481.2798_173.3 - - - - - 481.2798 173.3 4 481.2807_69.9 2523158.8 3921318.7 1629875.4 2622577.5 0 11161217.8 23400408.5 4310924.9 7888290 0 1559544.2 2162509 9791031.7 0 6296540.4 0 3171487.6 0 2061573.3 0 0 2774674.2 20455664.9 783660 199432.1 2387834.1 2572507.2 1385400.9 3091164.5 1195792.5 4254314.1 4709559.3 4506781.7 0 0 3220533.8 939753.9 159306.9 0 11654987.3 5359459.9 2393139.1 6970054.4 0 0 11153628.4 88499.2 0 2364800 2225061.6 4075449.1 3807508.9 2895161.5 2403250.7 2045732.7 4981983.9 5300423.1 4893568.4 24643278.1 2621698.8 830353.2 2049739.9 4981746.6 1948140.8 928664.6 1507023.8 6530585.3 1141057.8 28571093 1027550 1736957.7 533140.8 968414.3 10184439.7 2671235 2689388.6 0 976340.8 1515240.5 1346297 1326131.5 1238216.5 1637481.5 962340.9 1434273.1 5536652.7 1492434.1 1251137.5 2624920 844139 1621311 1273755.6 1581860.9 9496021.1 1011879.6 1455340.9 764062 2576997.5 2276564.5 4093261.7 3364244.3 2834600.3 2630755.4 7602298.3 585865.8 534372.1 916252.8 824843.3 18954453.3 2404329.1 1360328 3737608.6 1449951.5 2177414.1 908702.9 1117034.3 10017917.6 807056.3 888422.4 1385303.3 712953.4 850886.9 912618.4 2619281.8 733272.6 1591463.9 2787539.9 753101.8 629282.7 1759977.2 533813.5 25043063.4 2839320.5 4508140 558290.4 17195586.5 766383.1 594377.1 1358599.3 17136424.9 2536743 1324530.1 736108.3 1818421.7 2733754.6 1917359.6 3101715.8 3479690.1 4950272.2 5345996.4 3894486.3 3014713.1 2611700.3 2017725 885473.1 1083096.6 4863023 2799163.7 2444456.7 4417056.4 2311350.1 1624217.9 1172775.3 892863.4 3061268.7 3902756.9 523377.4 6993521.7 1922168.9 5192507.9 747828.6 749809.3 1912095.4 3361504.1 2416679.2 764551.6 1724689.6 3379047 30732422.5 1171713.9 2087018.2 2010465.4 6057661 944753.6 1394704.3 2217444.4 1497784.7 869338.9 22780846.9 1458774.7 1387716.6 1954020.3 3737089.5 1388170.7 1881649.9 1072899.3 3742591 4076149.2 3160973.8 6652500 2231207.2 2930307.2 4523596.1 10359043.3 10962417 4061292.3 506347.6 1280220.3 1029673.6 0 0 0 2655631.7 0 12807372.9 9736460.4 2820074.2 0 7588811.6 11999332.4 2076149.9 558430.7 2814004.6 3765471.7 9843426.5 1658379.9 0 11263742.1 3471529.7 0 0 0 7816702 2911562.2 0 8981419.1 809401.6 2074070.1 0 1067407.7 0 0 735138.1 2402530.1 2993049.7 5404735.7 3187639 481.2807_69.9 C09093 Fusicoccin H M-H Unique NA 481.2807 69.9 2 481.2899_173.2 0 26708.6 132423.8 57539.3 131814.7 0 275480.3 251822.3 244847 224224.5 406600.2 179149.4 109061.5 183664.1 423398.5 80977.4 297281.8 272884.6 451855.2 0 119236 164305 176873.5 84295.7 215778.7 0 0 331157.6 429361.6 231423.5 227502.7 152586 297891.1 180372.4 465546.4 286443.4 0 210343 226369.7 0 197359.6 273334.4 473350.2 0 414019 57675.6 257565.5 448480.2 0 167250.6 0 200154.5 0 0 0 139066 206799.9 0 394466.1 256805.8 0 199194.1 144580.9 401658.1 173249.7 249215.2 128760 36962.6 0 0 217594.1 352791.2 258909.8 241411.4 0 0 0 245431.6 0 0 0 0 128857.6 310437.7 210711.7 176131.1 0 167697.8 335209.7 0 173139.5 597419.2 209236.4 0 505638.3 229675.5 0 0 207966.9 34042.5 0 0 44955.2 168428.8 390265.7 349262.5 227759 352519.3 615816 354017.3 203812.4 467471.8 154942.5 76746.5 146844.2 226018.2 0 0 495754.7 114256.9 176605.8 196763.4 287033.4 0 0 160914.4 177443.1 286903.3 0 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2302206.4 1807928.5 148988.6 235521.8 366185.2 1038943.6 2621950.6 1576486.8 1227952.6 2181071.9 475298 547336.9 955722.9 4437047.3 595955.6 0 0 667611.7 1512082.6 1461645.3 763575 959560.8 561848.9 1724952.9 615179.8 614576.5 193737.6 774526.4 5228883.1 541715.4 835353.2 5691135.5 250172.6 88828.1 4659693.8 5648016.8 111176.6 3106134.3 0 0 0 0 0 0 652078.3 1304832.1 2139950.7 1033019 314784.4 414822.6 100330.7 3261423.7 1247348.4 6607105.3 0 2352788.6 1155280.4 1349952.5 384680.1 408664.6 802070 0 2353538.5 1216748.9 0 793360.7 1802746 876830.4 2479690.7 4129797.9 3627388.4 793429.9 557589.7 929156.9 500560.9 1616755.3 0 3290327.5 0 0 0 0 177417.6 235799.8 244530.3 85316.9 2238916.4 0 0 0 0 0 0 0 0 509845.7 7451071.4 1874027.8 407587.1 0 943772.7 1406370 964422.7 3814551.3 1462425.9 943389.7 635136.9 581965.9 490460.5 1496924.1 3639068.2 1009026.7 1318429.9 1216686 0 0 1021228.3 1568798 4217635.1 916076.7 256254.9 1584723.6 232704.6 210599.3 368579.6 3084628.5 0 0 0 2728662.4 669289.5 0 0 0 289069.3 0 433848.7 0 0 0 0 0 0 1507262.6 1257510 1243193.3 238461.1 910588 365556.9 230815.6 1881190.6 0 1977989.5 0 7441576.3 586690.5 440061.9 353272 608569.8 456892.5 236797.6 2725391.1 3564996.9 0 0 841313.7 1128372.6 609130.3 0 0 1479600.1 0 0 4565516.8 0 0 0 0 0 819598.5 3881943.3 1360545.1 1666496.1 0 0 0 0 314141.4 482.6839_22.5 - - - - - 482.6839 22.5 4 482.7022_23 0 2620034.2 3047287.1 2821086.8 1473460 0 460026.5 0 935135.9 222856.2 3615426.2 0 0 0 608748.2 0 2700863.4 3410624.2 653844.5 1368440.1 1855535 1015980.3 1413506.6 4891551.7 893605.5 3580647.2 4113153 2070454.7 723190.3 1343430.7 4576145.5 0 1598466.8 626047.4 1122033 2754179.7 874722.8 452489.2 543081.9 0 0 0 423236.1 272187.8 0 1913938.7 0 0 4339479.3 2943924.5 1981853.8 2971159.8 4777091.9 4085042.3 0 0 722317.8 438877.2 0 1224909.7 0 0 0 625412 0 1029455.3 0 568020.9 1072101.2 2022131.9 2273032.3 2075625.1 1604679 1445102 4032703.2 4194571.7 0 1476860.6 0 1082163.7 1355025.5 870466.1 1178132.3 0 430113.1 4218411.1 1041423.1 0 1439487.7 1131939.1 2896698.3 779734.8 1057749.7 0 0 0 479515.1 2865348.5 5157747.8 1819401.6 2696875.8 3935148.7 4133173.9 2001067.5 1144514.6 0 1204727.4 1788470.2 0 570622.6 1533541.8 0 0 373580.9 534855.8 0 616407.3 5470592.2 0 1165195.1 0 1539393.7 1154904.8 3092063.6 973113.8 0 1880704.7 0 3094783.1 3028825.2 1034656.3 1135843.7 495422.2 841559.5 1759814.4 0 0 0 1340354.3 1027615.8 0 0 0 0 576803.9 0 4607848.2 5094926.9 2708392.1 1278131.1 3642669.3 1590492.4 1858974.2 0 0 0 0 0 1929751.4 363045.7 957835.3 0 1764841.3 1042535.2 857082.9 943251.2 434038.8 436712.2 1395076.3 0 2140704.3 0 948280.8 4532247.2 2792573.7 0 153721 3509854.7 1430088.3 2698152.3 1638260.5 0 0 0 0 0 696926 4236487.4 1426505.3 0 0 0 0 0 990697.4 0 4406007.6 5340044.2 1907374.3 2078509.6 4491581.9 2800607.8 40708.1 0 0 431143.5 3757551.3 0 0 409001.3 0 0 1696256.5 0 0 0 0 0 1235622 0 0 0 3370494 2501682.8 0 0 0 0 0 674032.2 0 680622 0 0 0 1469211.8 0 0 4583274.8 0 0 0 0 1375472.6 2410207.5 1130980.6 0 482.7022_23 - - - - - 482.7022 23 4 482.792_23.6 36767369.8 7644269.5 21802540.7 17182396.9 26200951.4 37333898.2 28568392.5 30673362.8 34529333.4 21748137.6 37461058.9 28471829 44185032.5 41466469.7 28572886.5 37696218.3 35840297.1 23387559.4 33620209.7 27341715 46212286.5 40861094.4 34045917 39750043 46537264 20255023.1 20358841.2 25021625.2 40204462.8 29937064.8 42742614.8 37713527.4 29144240 35049688.3 28097653.9 44781180.4 43479401.7 44788147.4 40997148.3 43428407.4 50367673.8 44919938.4 45114036.3 39154055.1 29832967.8 30618437.2 31726301.2 30269414.7 13033614.1 20250643.7 7770252.5 7300475.3 17352312.4 15353706 26581254 37088260.5 35115648.5 41507038.5 37170602.5 38294386.5 31363997.2 18820720.1 41060293.2 32567443.2 32653496 34865516 39414250.8 42807462.5 33687624.9 27762969.3 32003906.8 25426755.1 42493493.1 38101466.5 15832211.7 16151119.7 35554398.7 39897137 27506493.9 27783683.7 35003153.3 44978926.1 42118048.4 45159656 34866479.3 39019264.4 31679309.8 42617431.4 38476926.9 38523961.1 42941637 41183340.9 29603254.6 46735769.3 42443927.3 41207738.2 38769567 15009769.3 17504059.3 7632346.4 8496851.3 13075240.7 13473927.5 38209816.1 35453814.2 37496751.5 34930849.8 34497965.4 36192568.5 33460861.5 38720354.5 38094294.4 39155743.4 36398664.4 34754773.9 40427983.5 43406071.7 39470487.5 35657443.1 38621844.5 37882736.3 39697300.1 30160787.2 18661131.9 41118027.2 39041025.9 32139227.6 38643925.7 41386477.5 35760313.4 37939630.5 38538350.2 36963939.8 36070286.6 39755739.6 39187153.4 40407116.7 13880039 38864909 38775421.5 39936614.1 39792720.6 36359024.1 38643537.5 40310478.3 35372466.9 15282170.6 20829612.5 7977249.7 7081789.5 14124082.2 14871012.9 35730162.6 41480328 25737700.9 33911970.5 37316385.5 37674056.7 27519005.7 37062580.3 37692555.9 38818255.8 42860045.9 44208337.4 45483940.3 27158848.5 40302081.5 42196605.6 46102809.8 44481219.7 43662700.8 45007581.2 40675641.3 13185793.6 15566079.4 42814622 39279851.4 36121763.6 32416094.9 42368184.5 36109412.1 27101434.1 34979109.1 33200317.9 27593029.3 38169384.8 38585886.3 28934683.5 33626353.9 36212244.6 38048729.4 39955228.2 33954354 27723977.5 32292049.3 40217982 16724218.1 14866680.6 7524978.9 6358974.8 10720861.4 10730001.6 44396745.7 38629408.5 39468689.3 26123069.4 40112383.2 41937231.1 38391587.4 43509581.9 41784293.7 42734525.9 35423835.5 38535597 39613836.7 40954251.1 36832004.9 40744026.5 34969870.2 39193758 38799017 37097253.5 16394155.7 15342535.8 39109366.3 36699626.4 31172097.5 36910739.8 39412940 37532611.7 40115998 23894050.3 38465440.9 39430198.1 0 38439594.1 35148437.3 34710327.6 39867754.5 36833117.3 38330327.9 34140842 34676812.6 15158218.6 16472862.3 6733125.7 36389765.1 482.792_23.6 - - - - - 482.792 23.6 4 482.8096_27.3 26384453.8 0 0 0 22573257.4 7139835.2 29298253.1 18611937.8 30671674.2 21248102.9 25069711.9 30429744.1 24971464.3 12771180.8 28462810.4 18581227.1 20475514.5 21394734.7 47373469.2 26436104.2 11844946.8 9990496.3 20591201.9 17977853.8 29610230.4 0 16291679.3 15078496.4 8662361.5 24171398.1 13360270.2 12092685.9 27919219.3 20319941 9941307.5 12485328.8 10484153.8 19493924.6 28100650.8 37725056.8 39467325.6 60558223.8 59861089.3 39306126.6 34290104.4 19020519 15663793.2 21540412.5 0 0 0 0 0 0 22484154.2 17666928.5 29162559.4 5909444.8 13939180.4 4094214.4 12319635.1 25384872.7 6134030.4 25390636.1 0 41299912.2 9219012.2 41744099.8 26229208.6 28167373.5 15905879.2 18173241.7 27064611.6 20422139.7 0 0 16433233.9 6257768.5 19719055.2 25714950.2 18911937.4 5623958 35097086.2 36333490.8 24095480.1 17805265.1 35704017.5 52044463.7 21065029.8 46162084.7 31028733.7 48119039.3 30453719 38031844.6 15401785.7 22506003.8 34586261.8 6933573.9 0 0 0 0 0 16874346.1 0 37354674.6 0 16725661.4 0 20747541 27667987.4 25439721.5 0 34404217.3 18672496.8 39415718.1 43830661.2 15378924 19650282.7 37977009.7 21309274 40307721.1 8077826.8 0 0 19900915.8 16956757.4 26690735.6 41311039.7 26537467.2 25993838.4 23360689.6 1510342.2 37725239.2 28318753.2 2949662.7 39420187.7 0 21497815.5 39363999.7 25527845.4 39592113.7 36468341.3 27510486.4 40689780.6 22202674.1 0 0 0 0 7971786.7 5381787.6 0 42362332.1 14582045.4 37742276.6 30186061.7 28713362.2 15767701.9 29694264.6 26686407.1 28827012.4 32110106.1 45410981.5 33477305.1 18454942.9 43652031.1 29212074.3 46869910.7 25184955.1 24615997.7 35115057 32972658.2 0 627722.1 44526405.6 36230126.6 23695118.4 30787712.7 45057115.7 15208861 16834716.6 12763332 30604614.5 0 5538677.7 31887834 20643955 11438734.8 15307040.7 6582693.3 0 6304328.5 0 24739332.2 16929232 10796340.2 5476533.8 0 0 0 0 0 49554195.5 0 26712779.2 19819067.1 7773554.9 27351422.6 9415078.9 9263663.7 10078782.6 0 9603133 9852567.8 21245846.4 34062469.9 23675701.3 35626730.8 38168991.8 36080436.7 22417639.7 0 0 20803731.9 20534963.2 29345245.7 8621009.4 47388028.9 46708428.2 36117953.1 20204365.8 32169533.2 26613771.8 4586448 43977062.7 35279429.8 9095597.1 9749814.4 22716995.2 33790396.3 33602679.2 8437359.1 10654679.4 0 0 31644401.4 482.8096_27.3 - - - - - 482.8096 27.3 4 482.902_31.4 0 2575020.6 2005049 2387850.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1947902.2 1543402.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2668305.4 2275766 1315609 2999630.7 2379232.2 1485208.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1959888.3 2459310.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1538965 1720120.1 1374289.2 980841 1980943.4 2023983.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891635.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2052495.1 1258510.6 2166472.8 1459846.4 1274984 1705682.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133677.9 1609397.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2794700.7 2057545.8 1629647.6 1826584.9 1975779.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1941423.1 1398619.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2169191.3 1337567 0 482.902_31.4 C19120 Dixanthogen;EXD 2M-H Unique NA 482.902 31.4 4 482.9386_237.7 0 875163.5 5254470.8 5383355.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4902257.2 4085179.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4938063 4865209.3 1316644.2 775150.2 4732244.5 4934867.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4269095.6 5123605.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5180717.9 4198089 1074068 1141962 4280540.2 4711770.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5275619.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4763060.6 4888211.7 1028115.9 1040221.3 3327416.6 4880159.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3803364.9 4798467.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5487386.8 5397474.7 1487739.2 1188170.5 3906499.6 4090381.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4987452.6 5366655.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4598270.7 4505554.3 984998.8 0 482.9386_237.7 - - - - - 482.9386 237.7 4 483.0744_39.6 860100.3 0 0 0 2352247.8 1652959.9 2366490 1587292.7 3832640 2504697.4 5280961.1 4985087.4 2294149.9 4113017.9 3528226.6 3928626.5 3176892.2 3213998 3641614.4 1958393.8 2272105.5 3314421 2200457.2 5955930.3 737697 0 0 2475688.4 2017182.9 4940959.5 3342909.8 1651894.7 3024430.8 2268754.1 4873449 2465204.4 5783360.2 805503 6591512.9 4062290.6 4885162.8 5448221.5 3492908.1 2023654.7 2893935.8 2226068.5 3284704.9 5195187.4 0 0 0 0 0 0 5093223.6 1838118.4 4235553.8 3852276.3 2651878.4 2660083.5 3352948.3 4119915 1255346.3 4871203.7 3682589.8 2948417.5 3394811.6 2370763.8 2068004.4 1266929.8 4158125.9 2575946 4460798.3 1626585.9 0 0 2974180.9 3913120.3 2698765.8 1545202.5 5829746.2 1618756.7 1839740.6 2154655.7 4007405.3 3658685.5 3740904.4 2029763.1 2484205.6 1268805.8 4820676.6 7797006.5 3207652.6 1855936 2042264.2 2721776 1631874.9 0 0 0 0 0 0 2531594.6 3204550.2 3708809.1 1772549.3 1377268.3 1933003.2 2705773.5 1169180.8 4340799 1139017.1 2520210.3 5109679 1227551.3 4682554.8 4245727.3 1861973.3 2722853.8 1988067.9 4086368.8 4783131.3 0 2190427.4 1722018.5 2983826.6 3650967.6 6185528.7 2909820.4 3998140.8 5541484.7 3803370.3 6172037.6 3308710.6 5335228.9 2313593.1 0 1930963.1 2552514.9 4859965.4 1667128.4 1693189.4 3669429 5300320.9 1687473.4 0 0 0 0 0 0 2271820.2 2974394.7 4198448.3 4197001.7 3403156 5093986.5 3912196 1634598.1 2913961.2 4216193 1144866 2647764.3 7113626.4 4333466.2 2052015.8 5413242.1 3258684.1 2720653.7 1470284.3 3664850.3 4263923.2 0 0 5810125.1 652605.2 1257937.5 1441201.5 3102943.4 2743707 2756333.4 4842702.3 4572911.2 2905680.4 4395674.1 2844501.8 3738068.7 1241993.7 2963245 3392664.3 3567222.8 3047353.7 3427325.4 1995081.9 3153915.9 0 0 0 0 0 0 1321634.5 5184951.3 4777708.4 1525755.6 2765435.8 1758380 2381585.7 1406290.5 2942345.6 3299275.8 1605275.4 2686302.8 346085.4 2591225.2 3085325 3478414.2 1457637.3 5186071.8 5116369.8 2943351.1 0 0 4439139.4 4113169.3 5817182.2 0 2126849.4 3492222.1 3935297.8 3467820 2630324.4 2261361.9 0 3545345.5 2550395.9 5337875.3 2518084.9 2587506.7 2287088.2 4755990.9 6594364 0 0 0 1656166.3 483.0744_39.6 C04101 1-O6-O-Digalloyl-beta-D-glucose M-H Unique NA 483.0744 39.6 2 483.1101_36.8 0 6455403.2 40650392.4 42416259.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60943339.8 70652746.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19371135.9 19620062.6 8691159.8 8092704.2 103551869.5 96413780.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74599639.9 72591561.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42258671.4 38986599.6 7577154.4 3443956.4 67873498.8 69973409.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50818607.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41297720.5 44696700 4856169.1 0 43669752.4 23354127.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55480425.7 25033758.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30236470.1 28311202.6 25309881.9 2221266.1 50836258.2 52946163.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81046266 83035643.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14697353.1 13950658.7 0 0 483.1101_36.8 C10322;C10989;C11425;C11426;C16209;C16210;C18687;C18790;C19346 Cyperaquinone;3-Methyl-6-prop-1-en-2-ylfuro32-f1benzofuran-48-dione;Fluvalinate;2-Hydroxy-2H-benzohchromene-2-carboxylate;cis-4-(1-Hydroxynaphth-2-yl)-2-oxobut-3-enoate;3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid;4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid;Ethoprophos;tau-Fluvalinate;Benzoyl peroxide 2M-H;M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H;M-H2O-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=OMPJBNCRMGITSC-UHFFFAOYSA-N 483.1101 36.8 4;4;4;4;4;4;4;4;4 483.2446_175.8 1507954.5 232689.1 286677.6 283767.1 0 0 0 0 0 0 0 0 98307.7 0 0 0 0 0 0 135516.8 161500.8 0 0 0 0 294880 293362.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255959.6 271798.5 281075.1 314600.7 381400 398077 0 0 0 0 0 0 0 0 640586.5 0 0 0 0 0 0 0 0 0 0 0 419656.5 402691.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375739.9 354916 315776.6 345619 401866.8 414907.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924521.3 0 36513.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59993.1 447207.2 532741.2 369946.1 302589.4 574555.2 288919.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56278.2 0 0 454291.7 308774.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556930.6 570608.2 312641.9 323436.6 401707.3 392939.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348950.7 353594.8 0 0 0 0 0 0 0 466.6 0 0 0 0 0 0 0 0 0 0 0 322907.6 364858.9 980160.4 182845.7 483.2446_175.8 - - - - - 483.2446 175.8 4 483.2519_179 618208.2 2547072.2 3214587.2 3292415.1 219856.2 0 164441.5 0 0 254370.5 0 174539.1 168226.9 0 0 0 0 133213.4 0 230712.1 0 0 0 0 200636 3362044.7 3394922.4 142995.4 0 0 0 0 158682.7 0 359560.7 0 0 0 0 186269.9 0 199049.7 0 0 0 0 145409.6 0 3019572.6 2984630 3091804.9 3021935.8 3941945.7 3840151.7 391770.8 519328.1 531181 0 311658.4 0 467897.7 329854.5 454142.9 0 0 0 321580.5 0 0 0 351473.3 334075.1 0 0 3698689.5 3827579.4 386478.2 312265.9 381837.7 365334.4 374053.5 0 412385.3 394681.2 0 345701.3 0 354341.5 369578.8 0 346320.2 368434.6 333772.2 0 0 0 0 3434830.2 3396579.6 3237495.2 2909239.2 3339151.5 3342396.1 0 0 264430.7 0 494778.6 192740.4 240175.6 0 0 0 0 0 0 245777.5 0 242095.5 0 248110.3 0 0 3003454.1 0 813906.2 0 0 0 0 232424.1 249919.3 0 199906 205087.6 232410.3 0 0 0 0 0 273904.8 248162.7 0 289245.8 758879.1 3878734.6 3945279.9 2991203.3 2257157.9 3035702.3 1839664.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2674915 1928137.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3325110.9 3225492.1 2171627.6 2520686.5 3038075.5 2929210.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2829939.9 2738813.4 0 0 0 0 0 227308.2 0 177082.6 0 0 0 0 0 0 0 0 0 0 0 2932348.7 2691538.3 2435669.6 324650.3 483.2519_179 C14225;C14898;C15069;C15278 Bisphenol B;44-Dihydroxy-22-diphenylbutane;22-Bis(4-hydroxyphenyl)butane;44a5678-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone;44-(Butane-11-diyl)diphenol;11-Bis(4-hydroxyphenyl)butane;44-(2-Methylpropylidene)bisphenol;44-Isobutylidenediphenol 2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 483.2519 179 4;4;4;4 483.2629_185.5 289418.8 0 393267.8 0 291462.2 284215.2 276795.2 318811.1 310436.2 494223.1 243677 227651.3 345683.4 400344.6 461514.8 320434.6 286544.5 326369 320823.9 491000.3 388033.1 245409.5 356225.8 465814 288213 0 0 381398.4 313684.8 288284.2 286048.4 419557.8 286359.3 525784 156945.5 323296.7 400387.5 368076.3 326634.9 341611.7 435112.4 263472 364189.7 539051.6 415105.6 267211.2 349992.7 376871.7 698855.5 580320 0 378138.3 346424.8 337379.6 246709.4 247358.8 238655.9 263899.3 464610.5 240414 300138.6 405577.6 337743.9 333993.5 401551.6 258819.9 280422.5 312516.9 297662.8 375812.4 144104.3 531892.4 443767.7 453825.3 247891.7 272698.8 361994.5 277855.3 357926 174224.8 167578.8 360242 366794.8 431552.9 351441.6 291840.5 381177.2 420370.9 461655.9 625651 525014.1 268971 557895.4 450301.1 530070.2 473535.3 423465.9 297868.3 493752.3 491170.5 187068.3 204899.3 265297.1 333641.2 191831.4 370020.9 377223.5 331428.6 282123 286142.5 307868.2 279505.8 397511.5 406162.3 316820 554263.9 301954 404164 310812.6 346865.3 403915.4 313391.5 472669.3 255794 378333.8 356995.5 707780.4 422735.5 202598 434256.4 421841.8 190446.7 378651.7 278977.8 431883.3 309755 412920.1 675352.9 506376 405772.4 501874.2 374053.3 420858.3 423664.1 451924.9 253983.3 0 353007.6 0 0 239275 331636.3 411621.4 423072 714798.7 463553.7 415790.1 473879 507872.5 315436.2 450270.6 362563.2 275652.5 168166.5 255373.7 1946.6 371960.9 484674.1 141863.7 324970.4 486572.9 405698.3 381157.2 392749.1 449615.9 360412.4 328140.9 324452.2 439404.1 317973.5 279477.1 350773.3 465766.7 394743.1 335882.8 169921.7 417689.8 458017.3 461268.5 273051.9 497273.4 470239.7 352154.8 358765.3 438583.2 441324.8 332740.4 357868.9 0 266020.9 277071.4 232872.4 482768 198625.8 426548.6 489021.7 459741.2 257056.2 361142.7 408741.6 321350.5 187943.5 365976.2 340770.4 384435.8 350200.7 366962.4 162716 433864.4 362347 472782.3 528806.5 288818.2 274595.7 363987.6 393301.8 214501.9 395421.2 525466.1 485380.6 275009.9 717077.4 382430.2 247479.3 554058.1 480815.4 509358.1 0 498695.3 242729.1 393615.9 386613.9 467353 289150.9 354548.3 225777.5 462840.7 483.2629_185.5 - - - - - 483.2629 185.5 4 483.2729_177.4 1197405.8 1462565.2 1582996.6 1489614.1 1024690.4 725537 653160 1720075.9 920155.4 1489036.1 915040.3 895154.3 715196.3 635312.9 821359.3 719774.1 1036173.6 1306821.1 1888967.2 961756.3 802643 873285.7 728552.3 748408.2 834331 1577037.9 1623210.6 1469554.6 875504.8 787974.5 1182838.6 1752823.9 1233960.3 572446.9 1377750.2 1127978.3 770288.1 700493.4 1022942.6 983024.3 799007.2 1034953.2 835602.5 938155.2 1181727.9 1095721.9 890935.2 954349.8 1486571.9 1406625.2 1526053.9 1412682.1 1419175.3 1444473.1 1281746.1 1214645.4 1029459.6 1159463.3 702366.2 763060.4 1598183.8 1693292.6 1209625.5 1243928 1830173.5 1001492.4 1155912.9 767564.8 680845.2 789638.4 1558744.6 796321.3 726704 581980.3 1428086.9 1546570.3 673789.6 642236.5 1303391.5 573966.5 1013243.2 545330.6 1281806.3 756238.8 981799.8 1130436.7 999277.2 908176.9 898001 646670.6 1686311.6 962962.2 1010914.7 583414.8 852432.4 1454779.4 1000615.1 1414252.2 1399656.8 1433816.7 1500838.6 1461536.5 1549297.3 659018.1 916864.1 1049663.9 1072305.2 960409.7 754646 679032.9 842978.9 1310730.7 749716.2 1334831.9 744439.9 831124.8 730132.5 1054977.9 863366.8 710988.1 1761939.7 1126384.5 897045.2 1577512 1115613.8 1139285.7 2019674.6 833829.3 737032.4 787695.8 837854.5 876095.9 1191860.2 1438145.1 797731.1 913289.7 1066861.9 0 770220.7 835867.6 865917.3 1105543.9 1703140.2 1074664.9 775320.1 1232875.3 1623453.1 1779307.6 1369114.1 1592575.9 1686693.3 1487232.2 969183.4 800250.9 1088465.3 865343.4 717759 1238174.8 1027246 905426.6 1046124.6 1011846.9 964278.1 534623.9 1100407.3 1444724.4 515001.4 875133.9 986855 939808.5 668760.4 637433 879399 1606571.5 1506789.7 885246.3 1055685.5 962842.1 979460.5 623252.1 984877.1 861932.9 822302.3 925610.6 1113971.1 1164639.1 1498136.8 973498.8 836237.6 770783.7 1028347.5 927461.6 1423090.3 1152262.3 1216398 797265.7 2039512.9 2005870.8 1551160.9 1568620.7 1606503.5 1669413.1 991064.1 793961.9 1066847.1 1179957.7 825363.3 865388.4 870857.7 869669.7 624226.7 861261.3 1094206.8 1255469.2 906406.5 763190.1 1257544.7 1046940.8 784091.5 983099.2 677149.5 1234040.2 1548848.3 1538276.2 691266.7 1556744.8 646960 978070.5 794040.4 781687.8 1027606.2 854041.8 1054427.7 557770.3 0 616695.7 1249189.4 987242.9 1048588.5 847433.7 1439961 1443191.8 687657.6 1713886.6 1541181.2 1724241.8 1312729.5 483.2729_177.4 C12150 Stigmatellin Y M-H Unique NA 483.2729 177.4 3 483.2932_83.8 268568.8 170852.1 0 0 153885.4 2031402.4 2839037.4 457888.7 614434.6 0 0 0 1574907.2 0 1663062 0 0 0 0 0 0 195325.4 3126922.7 253030.2 0 0 0 0 165868 376188 0 589781 64850.5 38338 0 357580.2 370400.8 0 0 1593130.2 0 0 1685382.6 0 0 954343 0 0 0 0 77048 558856.6 0 203861 0 1162780.2 118424.2 91053.4 2643551.1 79493.2 0 59297.1 505754.6 0 0 505011.6 2646027.4 189046.2 3332030.5 0 10520.6 0 0 1328395.8 63576.3 0 0 0 0 0 0 0 0 0 92522.7 2280485.7 0 0 465024.9 0 175428.4 0 0 1014611.9 0 127344.9 0 0 0 472818.2 206173.5 169861.6 146485.8 349739.7 0 152786.9 0 229955 666578.6 201498.1 240995.6 143821.1 244163.1 190064.4 254653.1 142080 432058 177071.9 149310.8 344388.8 0 214440.9 0 179725.8 181920.6 0 192341 140112.1 131507 222923.9 208113.1 6099538.8 325175.8 242311.7 0 4831937.3 0 0 337599 654528.2 196996.5 200952.8 0 197176.8 174376.3 203334.6 156503.5 184890.2 298293.3 0 150116.1 20575.1 0 0 0 0 0 0 0 0 141835.6 199013.1 0 0 189556.4 1349750.4 0 2091895.1 0 0 0 0 356556.1 0 0 0 0 0 4123328.4 0 0 711538.7 2126678.5 0 375042.9 944797.4 0 0 2447605.9 0 0 728620.9 842820.4 0 0 0 20069.9 0 98554.8 637239.9 0 0 238.4 730948.3 1977256.4 0 0 46834.5 0 0 155969 105010.2 117365.7 0 2508052.6 1023447.4 181292.5 98403.5 507548.6 1857279.5 48827.2 0 0 0 413247.3 0 530037 2330447.7 17653.1 442207.7 181223.4 166874.3 1440181.8 136102.9 0 849239.4 0 0 0 166638.8 149191.1 508161.5 0 0 93771.9 813786.3 798343.9 483.2932_83.8 C09948 Kolanone M-H2O-H Unique NA 483.2932 83.8 4 483.2961_236.1 269850.2 333673.2 1203930.6 1247308.4 449329.1 174194.6 371804.9 419134.1 0 101275.5 1405648.8 224627.6 390929.8 698530.2 292492.6 128516.9 167917.5 94475.1 91055.5 0 349386 182351.8 109254 457639.9 346764.4 755886.2 443803.7 239213.7 376158.2 110953.8 541266.3 246544.9 91617.8 136308.1 253848.2 956336.1 377938.2 603842.1 426033.3 733498 0 476001.6 852830.6 417371 1134366.9 414355.2 314593.9 321326.2 506419.5 446556.1 0 834247 708085.8 492962.3 256054 351626.1 135691.5 302297.5 274960.1 205278.8 431565.6 659920.7 557658.5 1243729.4 334652.9 619249.2 191256.6 465336.6 181185.8 0 147156 166808 118639.7 289466.8 612091.8 1078301.8 0 549790.8 1193237.2 195855.5 120460.2 267783.6 644633 310670.5 230556.8 251422.9 61562.3 370996.8 603565.8 216296.2 478432.8 132569 418384.8 241821.4 229372.4 641328.3 1607861.2 484079.2 490106.5 350232.4 837091.5 505043.9 285341 85677.9 641517.5 821091.4 315832.4 494006.5 227295 806763.7 165536.1 332430.5 318983.9 205442.8 1678607.4 385573.5 499710 647338.4 173372.9 600476.2 232742.4 286867.2 0 638141.7 58706.1 958312.3 54014.6 687356.4 927213.9 543557.1 141385.2 769895.3 87046.2 370170.8 708746.6 377799.7 372665 127192 104495.7 1122943.7 520495.2 412194.3 214193.7 89659.8 867489.4 271058.5 246772.1 346270.2 462778.3 44299.5 204195.9 1171156.9 0 704205.2 469769.7 214049.9 207492.8 323286.1 0 783564.9 1308572.9 313186.2 1135635.4 350289.6 677962.2 661621.3 0 284079.9 79246.4 395141.1 339225.4 263985.6 127393.8 798432.4 210236.9 383338.3 241526.4 1115606.3 47729.7 256150.3 0 236809.9 613100.4 423741.3 365066.2 612852.9 689005.1 3755.4 248628 17400.2 257398.8 564308.2 914510.4 529169 491545.2 449543.7 668047.9 354514.7 433999.6 454668.2 581549.8 236731.4 269721 522351.7 192952.4 643427.5 335079.2 221227.5 572678.9 151901.5 368929.9 417173.4 189575 220299.4 294641.1 281698.5 1452575.9 641283.7 814651.4 295199 110565.2 0 477721.2 233333.6 172663.6 676580.5 674466.6 263121.2 398890.3 135918.7 496861.7 103323 719526.6 189975.4 582422.7 704654.7 139120.9 1331452.7 381893.4 223492.7 0 895144.5 0 127814.8 166382.1 0 1411515.6 483.2961_236.1 - - - - - 483.2961 236.1 4 483.2968_188.1 876221 557898.8 243327.9 879067.8 217020.2 293830.7 777330.9 131596.3 108058.2 61591.9 439764 362053.1 193742.8 342217.2 305920.4 170052.4 30373.6 654705 112206.9 618129.8 405843.3 46409.6 129014.9 63062.2 294724.7 761798.2 146162.6 295536.3 559345.4 93142.3 880423.5 138701.1 174873.9 395564.4 93270.4 593081.9 196133.6 244220.8 66476.3 184142.3 288109.5 415439.4 251802.7 0 262102.5 964804.3 139276.7 74684 467314.1 117880.2 105901.3 401626.8 798933.3 560274.9 64089.8 316997.2 111942.7 55772.1 195979.7 102487.8 510702 554306.3 858629.3 157113.7 609122.7 118258.1 249305.8 302871.5 424392.2 1289453.7 470295.7 113781.1 331118.8 58281.7 449318.5 407325.7 1087888.2 384355.6 221733.6 204201.3 156174.6 423708 357329.4 90453.9 213688.6 121174.8 79801.2 71052.1 367214.6 368260.3 296237.1 101589.1 34499 263278.9 0 281069.8 586067.3 149809 362605 199838.1 437526.4 192701.9 133089.8 199949.2 331166.3 183452.9 746161.4 256054 132103 353638.4 111411.3 112736.5 267159 171425.9 289993.9 60289.8 852807.7 379244.7 278657.2 301569 301090.1 289291.4 0 129984.1 289146.5 737958.4 194063.9 428916.5 377982 669628.7 768369.4 128325.3 313617.4 256412.4 1633516.2 481686.9 300564.1 358266.4 91144.2 168691.2 140360.1 162582.4 287736.4 245181.4 273398.5 110809 230820.5 443045.9 273186.5 31845.3 444995.8 585307.8 242970.7 171927.9 60535.1 658637 744161.7 496649.8 0 269880.3 484671.4 20678.3 209307.9 872701.9 431939.4 654404.5 0 91697 75345.7 533584.7 529347.8 10241.7 162795.5 215936.1 298517.5 305837.2 716206 216773.9 208695 356731.4 0 381845.6 121022.5 95902.7 23771.4 185250.4 331186.6 364371.3 0 105974.5 181509.9 415902.7 90813 338845.1 380471.8 124635.6 957099.3 1050047.6 158944 500330.2 259878.9 311919.1 293445.6 96558.9 151734.6 229179.9 739108.2 92584.4 659779.4 728499.7 0 77353.3 68067.1 162633.7 816076.1 0 321829.7 361900.8 225156.6 165338.6 129024.7 0 446080.5 433734.9 79938.5 375113.2 311041 317394.7 338039.8 356736 72844.4 268953.9 457593.6 193650.6 184995.6 151186.9 196264.5 969937.8 685681.7 427087.6 1075295 200551.6 0 177478.4 146440.7 295063.4 478671.4 483.2968_188.1 - - - - - 483.2968 188.1 4 483.3123_188.4 770825.4 0 542792.2 500730.7 0 274185.7 197202.3 207869.3 251062.6 280554.9 322340.2 519930.4 336142.8 469424.9 143715.7 405169.5 119022.7 0 145705.5 0 0 967924.9 203292.8 108847.7 380592.7 477371.9 495069.6 98965.1 939555.1 0 0 0 149239.4 0 599932.7 113057.2 79362.8 380705.3 248498.2 167194.9 877301.8 604214.5 127869.3 0 243008.8 312348.6 480815 278898.5 0 243663.5 566529.4 320219.5 444316.6 197872.5 113417.9 0 0 0 0 457159.4 573620.5 0 0 319056.7 0 0 403081.5 0 0 0 0 0 371047.3 397924.5 638666.3 223555.4 980490.7 655261.5 0 0 0 0 54230.7 85480.1 0 396743.2 0 141012.5 57176.3 0 32992.5 577369.5 0 314758.7 0 355068.7 876012.8 0 0 190183.6 413325.6 364806.5 0 0 0 0 0 201969.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644646.8 173088.8 0 0 0 0 0 400053.9 266505.2 0 0 354781.4 0 0 179517.5 0 0 0 0 162884.4 0 212735.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165323.2 0 0 0 431735.7 247192.6 0 0 258434.3 0 0 0 0 0 0 0 212492.3 0 0 0 829204.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109452.3 0 0 0 0 0 0 229772.8 701549.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656390.6 0 704635 187461.9 0 0 0 774029.7 0 0 0 0 0 0 0 0 0 0 483.3123_188.4 C08971 Propapyriogenin A2 M-H Unique NA 483.3123 188.4 3 483.3323_167 77544 108798.4 106405.7 71268 382215.2 380770.6 155927.1 176692.7 187347 213320.1 616503.5 139339.5 155397.8 191521.8 258155.8 188567.9 142187.6 433033 130465.4 118030.5 270910.5 133421 92828.5 110847.7 181068.8 144802 111064.8 160138.6 173043.9 718325.6 185272.5 97423.5 225843.2 197639.6 253256.2 192623.1 160983.2 159283.6 180600.6 173641.6 159855.1 185055.2 60554.2 440245.7 259684.8 491447.1 131648 200438 84854.6 52127.6 0 166263 232447.1 157875.5 200412.4 455414.8 114714.5 92348.7 152280.5 225791 145230.7 301537.9 853332.9 265012.3 0 295052.5 143243.1 238332.9 114577.7 194610.8 271837.8 134359.7 157582.9 95660.6 87442.3 108705.5 271460.1 180054.4 304456.3 104500.7 0 216791.4 166773.5 161926.8 183033.4 167671.1 182962.9 113123.7 197103 439426.4 216142.3 61444.4 266045.6 50251.8 116658.9 343098.1 0 70814 99499.1 168171.7 138238.6 170812.6 87038.4 115718.1 139040.4 145759.3 753885.4 181268.1 107006.5 141193.8 104295.3 136049.9 0 183530.3 204238.3 0 176469.2 198685.5 121110.9 79298.1 230619.9 261103.1 260840.5 89820.8 129815.7 449682.9 0 192641 118839.5 293247.1 0 212043.2 219682.4 459733.5 0 113287.2 203577.7 0 53625.2 89063.9 219404.2 0 387927 181100.1 263558.2 518360.2 0 95965.6 146982.9 176411.2 144659 0 369913.2 0 349908 140715.7 0 223970.2 132320.4 134722.8 226713.1 226131.5 120452.9 188945.1 238179 129842.1 209781.2 147074.9 288155.8 0 125498.1 67329.1 173724.2 576007.9 45982.5 59970.2 140686.4 134224.1 63184.6 50625 214062.7 0 160624.9 99131.2 304922.7 78288.7 88964.3 0 191314.8 295902.7 167439.9 296489.9 725875.7 333987.1 185114.4 161629.3 123180.3 385773.1 166536.4 150782 86870.8 101467.7 242945.6 141822 123154.7 188353.6 271344.1 305109.1 180601.7 694064 0 0 295415.8 239533 165424.1 0 0 352849.6 0 89046.6 87751.9 0 76682.6 74534 0 201806.7 111704.5 132725.8 0 538439.2 202009.6 163747.6 93216.1 0 265629.2 0 307807.3 0 355466.6 182370.5 0 263219.9 0 112186.4 89177.1 92531.4 84473.4 483.3323_167 C11604 N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M-H Unique NA 483.3323 167 3 483.6397_21 0 9277446.1 0 994313.8 0 602927 898867.5 626545.8 0 0 0 0 0 0 0 0 0 0 0 972611.8 1103464.6 0 538826.9 0 638880.1 1165651.6 0 863166.3 0 1048628.5 0 0 1513502.7 1147819.2 0 0 0 815952.4 1784547 1080632.4 0 0 0 0 0 3615649.1 0 0 1107150.3 1083175.4 5304379.1 1547025.3 0 1547.3 0 0 0 825621.7 0 0 0 0 0 0 0 671740.9 1272991.6 0 0 0 0 1582323.8 646208.6 0 0 0 0 0 1304673.5 0 0 0 0 0 0 0 0 0 0 0 0 0 719991.7 0 0 0 1622663.3 1513369.1 3159432.9 6653307.1 0 3851021.1 0 0 0 985235.1 0 1152897.7 0 0 1385120.8 0 0 0 0 1192577.7 816221.1 0 0 0 0 0 0 909144 0 0 0 0 0 0 0 8590231.4 0 754074 0 0 0 0 0 0 0 0 0 0 2473437.2 0 0 0 0 0 4940378.7 5828957.8 661767.9 0 3348631.4 0 322046.3 0 426518.7 0 4036803.5 258800.6 507113.2 171279.9 1161089.1 0 0 0 1097206.7 0 0 0 219248.9 1860926 3903630.9 0 0 0 0 0 876726.8 519352.6 0 0 3473485.7 2317839 0 0 0 166099 0 0 0 0 587979.1 0 0 0 1498448.7 0 8378523.6 867210.6 0 0 0 426561.9 498036.5 0 0 0 2188793 0 890738.9 0 0 0 0 0 438138.5 1273263.4 5781011.5 0 0 1550183.7 1598542.2 924324.5 0 0 0 1087864.4 1892655.2 1221493.9 0 1686552.1 0 1313450.9 478220.7 0 0 1493738.5 1660311.3 493697.7 0 692146 4469030.5 203243.7 0 483.6397_21 - - - - - 483.6397 21 4 483.8506_136.1 0 0 0 0 50942.7 82040.6 119775.1 130962.2 329556.2 92288.9 163161.7 59898.2 87078.1 218997.3 195065.5 32401.7 169998.4 83696.6 125560 76133 234245.3 188264.5 57768.7 181422.9 0 0 0 245524.3 97787.8 187308.4 289372.3 170070.8 181183.3 175226.2 55376.3 109250.4 220788.2 62607.7 130454.1 96641.2 0 75142.3 232598 74664.3 122730.9 0 205461.5 91338.7 0 0 0 0 0 0 0 55311.4 0 0 79159.5 0 47950.5 224976.1 0 172030.8 47939.4 0 59899.8 0 65623.1 0 158717.2 90315.2 335201.2 226220.2 0 0 0 108309.3 192615.8 0 163290.2 109838.8 0 0 0 0 0 49457.4 148970.1 0 183400.3 163160.3 207823 133750.3 208449.7 0 200010.8 0 0 0 0 0 0 0 0 59640.8 84332.1 0 0 0 233271.1 0 81292.1 231002.2 108172.4 0 0 84096.1 201715.2 276665.4 190595 0 0 0 0 0 67445.4 139053.7 0 62799.4 221932.9 274272.4 136558.7 82705.7 0 0 0 108070.9 0 86281.5 56646.3 0 0 146297.3 202752.5 0 0 0 0 0 0 0 186932.1 0 193703.3 0 0 229580.5 332535.4 0 235518.5 212228.4 94741.1 90528.6 0 0 0 0 170794.2 0 81412.6 69736.4 0 0 0 66433.2 0 118971.8 0 102461.4 0 0 0 192081.6 0 55610.4 82659.5 0 236273.1 0 130521.9 80568.4 0 0 59894.6 102549.7 0 0 0 0 88754.7 0 0 0 0 228625.6 234373.1 0 155925.2 0 33738.4 0 0 0 0 0 0 0 217220.2 54969.9 0 0 0 0 0 127846.9 205113 0 0 0 0 0 0 0 68696.4 0 181620.7 0 0 0 0 0 0 0 0 0 0 483.8506_136.1 - - - - - 483.8506 136.1 4 483.9452_18.1 0 67549 103793.6 109984.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138301 103911.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65452.3 277450.1 169216.6 240437.8 174584.9 267504.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130571.3 143469.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103909.7 70421.8 21279.1 103739.1 94501.1 139094.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118071.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626838.1 0 0 0 0 0 0 0 99466.4 62146.8 126925.8 109170.5 109576 490135.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105400.4 59606.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8107.7 59002.8 223203 254528.3 118769.7 11739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143202.5 298753.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109937.7 90026.9 104368.9 0 483.9452_18.1 - - - - - 483.9452 18.1 4 484.0785_40.9 0 0 0 0 171870.2 16639.9 35245.7 113098.6 688401 244752.5 794631.4 827449.7 847512.4 405036.6 483429.7 572591.3 160156 255785 179788.5 57995.7 97041.5 212728.1 234702.8 997022.8 0 0 0 55093.7 0 743321 226205.1 292661.8 1235445.1 172338.1 836572.3 1093938.5 947828.5 0 806139.2 753006.4 727765.8 770418.3 346603.2 48980.3 208703.6 345740.3 401733 683946.1 0 0 0 0 0 0 588764.5 273720.3 288054.4 1141721.7 225898.9 0 222846.1 0 144647.8 437344.6 197818.7 0 0 128941.8 218257 0 272580.6 0 272116.1 0 0 0 187710 252576.6 866665 863055.6 0 438638.7 138762.6 0 0 413474.1 478020.7 0 176554.6 0 562463.5 1262334.8 460950.5 0 0 147914.8 0 0 0 0 0 0 0 661716.8 371994.3 217118.3 151091.8 333865.2 0 181984.9 296609.5 313814.5 0 0 645946.3 229476 514855.8 580005.5 179898.8 348762.8 198751.5 453812.8 599906.7 0 304450.8 149505.8 373847.1 427370.6 810153.5 317109 448933.8 514688.9 2091600.5 788537.1 181666.9 569061.9 207998.6 0 207932 150024.5 734930.1 0 198132.9 1128959.7 639197.3 122890.8 0 0 0 0 0 0 156925.8 97896.9 967430.1 559589.5 517349.6 680667 882027.5 0 681697.9 311839.2 19590.4 395717.2 1236033.1 787503.2 143675.9 586614 591772.9 769482.1 121250.2 282262.9 893401.7 0 0 1103236 0 0 0 540708.4 155082.7 65956.6 701514.2 385542.7 448259.8 705663.2 185656 457893.7 203634.3 263510.8 480641.6 534032.7 8404.2 285431.5 0 575195.3 0 0 0 0 0 0 0 373637.5 799338.1 1281133.4 155491.3 0 0 0 146243.4 0 0 0 0 81886 0 234947.1 210739.8 452984.9 554791.8 624234.4 0 0 409588.1 220123.5 941859.5 0 54329 266766.8 604734 163316.5 0 1082767.5 0 440813.9 66653 846396.5 0 96634.1 144663.9 401003.6 707394.5 0 0 0 172010.9 484.0785_40.9 C04101 1-O6-O-Digalloyl-beta-D-glucose M_[-0] Unique NA 484.0785 40.9 2 484.27_175.3 1347228.7 1494258.3 2307425.5 2074676.1 615639.9 403185.1 201158.4 1027333.4 264824.5 679043 939592.8 566868.5 0 995803.8 374642.8 0 18213.9 1072887.1 1318005.4 121346.9 140014.9 1445706.2 0 871892.5 1586403 2219324.7 2389152.6 871055.8 909321.9 795342.1 167897 1166768.3 784604.4 175742.9 2705719.3 524296.1 997022.2 1456205.1 332205.5 423351.9 25970.2 852577.4 363356.6 0 657315.8 498402.8 0 309169.6 2062433.1 1931519.8 2150215.8 947066.1 1083659.5 1074287.2 964891.3 4979922.6 378265.9 449585.4 460890.5 566979.7 879364.8 909409.5 4145782.3 949105.5 894123.5 642611.1 580549.9 499231.3 440922.1 380474.2 856655 436536.7 468341.5 502154.4 1054548.3 1060264.4 441843.7 503993.6 478270.3 471516.7 603048.7 490100.3 610660.3 421594 547826.1 587091.3 521191.8 567928.9 689623.2 1005584.1 3289192.5 569929.5 2779419.8 430015.1 387497 520379.7 530399.7 1015870.5 1022392.8 949814.8 1945363.8 2357594.8 2204569.5 269578.3 204827.5 336758.3 1035810.5 404011.9 346815.5 637674.4 273867.4 1329467.6 512069.4 767314.6 0 407226.7 562327.7 560774.6 377996.4 36765.3 1135328.2 589731.4 0 2354353.3 333938.6 1056305.9 476160.9 187369.6 0 500250.8 806407.5 841730.4 827400 1603821.2 693343.1 468514 911364.7 0 1914503.9 343824.4 1462982.9 600208.1 989643.1 477346.2 1690466.8 796283.8 2798048.8 2875124.1 1758007.5 2005520.2 2736938.3 1759999.3 168229.6 0 315639.7 361873.3 240570.1 535648 458015.1 1694506.9 279150.9 783350.9 538066.4 0 421493.5 931918.8 83179.6 713189.9 1207310.5 380367.7 0 586323.6 99338.7 2153927.3 1794882.9 137476.4 804792.4 1419522.3 1196160.2 770486.9 1724803.8 472362.2 653980.7 0 12114.8 1695345.1 1545887.9 200651.3 69955.6 167280.4 770493.2 1030937.8 746358.5 441396.5 1278370.3 613102.6 3268091.1 2031689.4 2030482.4 1413166.5 1624690.3 1476590.1 252835.7 558362.8 240644.1 342283.1 645658 317675.9 464644.3 537904.5 1194995.6 1192213.4 752833.2 556061.3 1037375 27725.9 693407.4 186053.3 0 290715.9 0 604456.5 1447813.2 1328794.3 435318.3 338089 302790.8 1115496.4 3813581.7 509852.7 224331.9 549788.7 429121 4521932.6 1591708.4 107137.2 638360.7 565131.9 559060.4 323799.2 2043143.5 720171.9 108414 1390134.1 1369207.6 1313133.2 1081598.7 484.27_175.3 - - - - - 484.27 175.3 4 484.2831_58.1 5086499.7 6586949.8 3783693.5 4004796.3 677119.9 0 10921157.3 3094659.2 1906262.1 2361887 2877452.3 725935.7 0 0 167688.4 1042436.8 406915.1 0 1666437.9 0 509975.1 15957654 9977872.7 2450208.2 0 4699945 4374246.1 4950373.2 2551915.2 240139.9 1212176.3 1863234.4 286027.1 1664000.5 0 0 0 1807117.4 17764499.1 0 6025186.6 0 0 1946534.5 2747005.8 3562893.1 1430154.8 0 4747170.9 4540355.7 8124425.8 7084106.4 4481071.1 4675184.1 3992872.2 0 209441.3 1605583.4 1514278.7 0 988647.1 9672526.9 254167.2 9826694.2 3072943.8 5820110.7 0 3250412.4 0 374867.9 5042481.7 121391.6 3664497.1 0 4540542.8 4601427.6 7183690.1 5532244 0 0 0 7284089.2 0 0 1119379.1 5040742.4 0 5486600.7 814664.9 0 19643449 0 4973799.5 388462.3 0 4051089.3 0 3728501.5 3172671.2 6729259.5 7131638 3878363.2 3588657.2 5047583.4 3815619.7 6284017.8 0 0 0 0 0 11813170.6 0 2813602.6 0 1019197.2 0 8240375.1 3307836.4 0 7506577.9 2228093 0 3759068.8 0 0 6327871.3 926933.3 4038330.4 781370.8 3809727.5 3015801 0 13016982.7 0 5023384.9 3287823.3 0 9264243.9 757551.1 2044543.8 0 5022260.9 0 66227.6 0 6917531.8 7581876.2 10982396.4 3483003.1 3396154.8 2022516.5 30034782.7 774539.7 6450120.7 3085976.2 1320998.3 2657158.6 1967282.5 653165.7 832831.5 975116.8 1325033 1286645.2 1617286.4 678650.5 899781.9 671516 3563275 3957622.1 2058041.3 3096133.1 1029023.1 2457671.2 1910888.6 937125 1807063.3 1094017.1 0 787935.9 959784 705467.2 1005855.2 824002.6 5527754.9 1253260.3 1378797.4 1286124.3 982246.2 2694910.6 1729829.1 1507321.8 18796085.8 1704995.9 842001.2 1570957.8 4243186.4 4315469.2 3442082.4 11058903.6 5119127.5 5003412.9 4050530.4 3266379.3 5177439.1 9701706.8 3722588.7 297002.8 3592637.1 4234829.5 926592.8 1724290.3 1954933.4 1119089.3 2353113.5 1231359.2 1336720.6 1125398.9 0 0 340601.3 0 5491852.8 5297507.1 297900.7 469684.2 3323718.7 2114388.3 1376075.8 0 0 0 3611627.7 0 0 0 2732417.4 687379.9 658581.5 0 2495877.3 0 2378491.4 4978804.3 4513753.6 13172229.2 7517368.5 484.2831_58.1 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+Cl;M+Cl Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 484.2831 58.1 2;2 484.2999_90.4 0 0 47839.3 0 545441.8 247479.4 287812.6 188011.6 0 0 29686 0 21794.6 0 258147.6 0 0 62579.6 0 0 0 0 284259.7 21130.1 0 0 0 0 1395.1 545286.5 575430.6 0 349604.8 0 0 0 0 0 0 83281.1 0 0 135064.3 0 0 402170.9 0 0 0 0 0 0 35287.8 0 0 95680 0 0 53151.7 105251.5 0 0 0 0 0 0 522719.8 0 259718.8 0 0 0 0 0 0 0 120148.1 0 0 0 0 124824.2 0 238444.2 0 500142.3 0 0 107749.9 0 0 0 0 65483 0 0 144428.2 0 0 0 0 0 0 0 0 0 47367 0 252688.2 258239.6 0 0 0 0 0 0 68228.3 0 0 87613.3 0 0 0 0 0 141481.3 0 49528.7 0 0 79571.2 1553293.4 64803.1 0 47524.4 1251581.1 0 0 0 104343.9 0 0 0 0 0 0 169226.1 0 0 131962.3 0 0 0 0 0 0 0 0 0 0 0 559233.1 0 0 226292.5 512272.9 0 312630.7 0 0 0 0 711499.3 0 0 0 0 117567.6 409544.2 0 0 0 229443.6 0 0 0 0 0 269754.7 0 0 0 0 0 0 0 0 0 0 24941.6 0 0 0 0 190343 0 165247.2 0 0 0 452171.5 0 0 0 280700.2 88143.4 0 0 168699.6 166342.6 0 0 0 0 0 0 0 245691.1 0 0 0 0 145836.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484.2999_90.4 - - - - - 484.2999 90.4 4 484.3277_190.7 0 0 463750.4 0 127791.1 0 120915.2 55198.3 209208.3 0 377134.6 35408.5 38766.3 22629.2 97134.3 116429.9 155450.1 727373.5 206716.3 75516.6 331881.7 210922.8 87107.8 145705.3 74165.5 390091.5 1469187.3 78527.4 172974.5 272592.3 81574.3 14324.7 422610.4 461857.3 79272.7 973831.5 690356.3 365822.2 89841.3 141019.8 17606.3 75707.5 72138.2 192206 411091.6 115726.3 1428208.4 138677.1 0 0 248009.6 0 0 0 278634.6 0 0 0 94285.2 248236.1 0 76079.5 0 76887.8 93197.7 107988.7 291499.7 529313.5 190760 130852.4 155167.8 115729.6 0 199388.5 0 0 88911.6 0 776427.5 150336.4 174007.2 0 1761871.5 100437.7 758218.4 0 91142.9 0 126731.2 221689.6 0 304007.7 0 249839.3 0 0 142508.6 786073.8 0 0 791628.1 0 361220.4 28687.2 197358.9 182877.4 3735.6 79020 96421.4 0 62155.1 0 58216.7 255914.6 350525.7 96611.2 130047 1030637.3 12070.1 59245.1 359636.9 98213.3 0 282410.4 5187.2 0 23409 839668.2 199266.7 1194371.6 0 588112 179995.1 0 648712.6 267660.6 247701.5 0 0 98430.7 0 0 307660.1 382312.7 681554.8 0 0 0 0 0 0 0 0 204548.9 0 587641.9 787941.5 11482.6 0 1101120.4 0 37475.3 401831.5 125795.3 143354.7 292529.8 47343.1 0 0 0 61126.3 0 323009.8 0 0 52268.1 760866.2 368094.5 180768.9 0 0 91492.1 0 42997.6 56816.2 0 121177.7 37216.8 99502.9 246817.5 0 52207.4 0 184130.4 153185.5 1276694.7 0 0 92289.7 192758.9 1382777.9 0 0 0 211748.7 434829.2 54286.8 105482.3 255293.2 0 49261.6 0 0 0 0 0 401520.4 176913.5 0 0 146404.9 58299.7 0 0 0 0 176727.3 428975 0 0 141134.8 0 0 0 0 0 0 0 279501.9 0 0 0 66018.7 0 0 0 0 484.3277_190.7 C03858 D-Glucosyldihydrosphingosine M+Na-2H Unique NA 484.3277 190.7 4 484.3645_261.7 785221.6 620256.4 538151.8 433952 1078454.5 1542404.6 873940 287365.8 1424572.7 1969398.7 198084.2 245431.7 355802.8 348790.9 341614.3 1504278.8 662697.5 1901149.3 1968605.2 434892.5 1168142.7 1461705.8 428704.5 190912 1204165.8 485787.4 373606.9 3047529.5 502475.3 191160 1655720 653498.6 245224.9 856465.1 768044.8 1235516.7 239264.1 425987 1203979.8 874887.3 875823 239511.4 218788.9 292311.5 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34988.4 77974.4 97074.9 302184.5 221951.6 122640.4 209495.9 283022 97873.7 69797.5 47397.6 163240.1 189951.8 142212.3 79208.8 70160.8 44020.4 158612.7 28641.1 0 0 110173.8 0 0 0 0 0 0 90640.1 237026.3 0 64983.1 322140.2 69483.2 146560.6 115469.2 235550.7 95440.7 80981.7 0 110665.5 208743.6 78892.6 0 0 108991.4 214802.2 260464.6 39333.2 0 0 0 70083.6 0 136155.2 0 0 241865.1 79508.9 162854 59466.6 125296.2 58957.8 0 124836.3 328833 387054.9 0 253422.3 156232.3 0 0 0 0 0 0 0 118227.6 0 65791.2 83547 44126.5 0 127385.8 111541.1 221653.1 94645.1 108018.3 152675.5 0 211587.3 168257.7 288234.8 224997.5 121498.4 97861.5 60997.8 104368.3 231660 40122.4 161683.8 225931.5 425692.8 109514.3 175730.1 96033.9 111989 115092.2 0 0 37215.2 93467.7 298305.7 0 263996.4 152840.6 186633.2 179091.1 57357.6 0 0 0 0 0 0 0 48207.2 252198.2 120615 0 120872.8 120538.1 98029.4 275847.2 0 0 52128.5 0 0 0 0 0 99034.8 324531.3 203164.4 214499 274909.9 0 61043.4 66108.7 0 126318.5 0 0 0 0 0 86180.7 380984 88971.5 225497.1 119803.7 79252.5 61293.3 0 0 0 265312.1 141735.1 0 124920.1 0 0 0 0 0 0 0 0 0 260110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144378.9 192430.9 0 0 0 0 78625.2 0 0 0 52973.4 0 0 484.8867_149.5 - - - - - 484.8867 149.5 4 485.0713_39.9 579764.9 0 0 0 1330832.7 1203949.1 1254375.7 1167440.6 2843814.3 1141073.4 3526560.6 3164119.7 1533654.8 2377961.6 2185140.9 2618511.7 2302135.1 1264301.5 753705.7 976310.1 1013890.1 1828112.5 1414305.8 4135588 566864.1 0 0 729999.7 1494970.1 3037058.5 2059891.4 1368262.1 1881218 931648 3158887.4 1531909.3 3926592.4 622853.6 4700214.3 2682069.1 2981920.9 3973384.6 2419982.2 880969.2 680905.6 1507205 752895 3584767.8 0 0 0 0 0 0 2227334.2 1367854 3538888 3316527.6 490832.9 1456160.5 1620111.5 2248038.4 992319.9 4181131.9 2265396.4 2467546.4 1018007.9 1727525.3 366111.8 0 3130312.6 1959651.6 3213532.5 0 0 0 1900122.1 3414670.3 855646.8 676558.5 2841323.6 577223 1201703 651275.2 2348024.2 1653222.5 2193277.1 1422632.4 1273683.8 994900.6 3189546.2 3043979.1 1729654.1 902895.9 673375.5 879201.9 0 0 0 0 0 0 0 1877766.8 787950.4 1906726.9 734920.4 435027.2 1135662.6 875017.2 564136.7 3311760 0 2040987.8 2489982.2 752111 3184868.3 2771311.2 1627048.4 1569729 1439527 2665014.3 3642178.5 0 1083472.1 712497.4 1719667.4 2466809.8 4750354 2437192 1862575.8 3910359.7 2582738.2 4210771 1661306.1 3574115.3 656775.8 0 729861.1 1422438.4 1564812.6 839128 763311 2339833.6 2128503.3 927243.4 0 0 0 0 0 0 324665 2136179.4 1701506.5 3070992 1633810.8 2694684.4 2038073.4 782620.7 2107302.2 3060855.2 175131.5 2019865 5348961.3 2629908.1 1428443.5 3272525.1 2452141.5 573097.5 1112478.2 1738311.9 1654974.1 0 0 3910441.6 0 224544.1 1374452.8 1739828.5 1949530.5 1796494.7 3169396.3 3074335 2285327.3 2746152.3 1592844 2779803.5 911353.1 1810345.3 2410174.9 2429463.8 1532876.3 1915516.7 1000011.1 1822747.6 0 0 0 0 0 0 884225.4 3641840.2 3094090.1 870689 1727853.8 627668.9 1333710 800758.2 2111030.5 1711942.3 1077324.1 1162708.8 0 1294715.6 1378502.7 1522940.3 637651.9 3469189.1 2033433.8 1221424.1 0 0 3000373.2 2562397.7 5024931.2 0 1244908.6 1880104 1574025.2 1989053 1088696.9 1465222 1188366.9 2545852.1 1764779.2 3462713.2 652849.2 1513814.9 1195136.5 3184790.2 4694433.3 0 0 0 1451510.7 485.0713_39.9 C05623;C10050;C10073;C10108;C12639;C16410;C17763 Quercetin 3-O-glucoside;Isoquercitrin;2-(34-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-57-dihydroxy-4H-1-benzopyran-4-one;Isotrifoliin;Gossypetin 8-rhamnoside;Hyperin;Quercetin 3-galactoside;Myricitrin;Myricetin 3-O-rhamnoside;Quercimeritrin;Quercetin 7-O-beta-D-glucoside;Bracteatin 6-O-glucoside;Bracteatin 6-O-beta-D-glucoside;6-Hydroxyluteolin 7-glucoside M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N;NA;InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N;InChIKey=DCYOADKBABEMIQ-UHFFFAOYNA-N;NA;NA;NA 485.0713 39.9 4;4;4;4;4;4;4 485.0908_45.2 0 0 0 0 541577.4 0 0 0 0 818968.3 0 461100.3 0 0 165543.9 1253590 0 1922983.5 2393518.2 0 1135073 0 0 0 0 0 0 2059008.5 0 0 902557.8 0 0 1159220.7 2037281.1 0 914992.5 0 0 0 846472.7 0 0 0 2337794.8 0 2573132.7 0 0 0 0 0 0 0 1740419.5 0 0 0 1214136.4 607409.3 1100694.6 0 0 1094640.7 1253501.3 0 836969.8 0 1101607 172096.6 0 0 0 1088226.6 0 0 0 0 1100356.9 859064.8 2935199.6 623844.6 0 1048139.4 1906958.3 1105787 1702128.1 0 839608.3 0 1527243.8 4065575.8 1079138.7 1268502.7 1297435 1552405.9 1369758.4 0 0 0 0 0 0 0 2661504 2359433.3 1095891.9 465179.1 0 1338021.7 1222257.7 0 1284151.3 0 0 310649.5 0 0 0 1368036.6 1204168.5 0 0 0 1525370.3 1711805 0 452516.7 0 0 2651607.9 0 266241.6 1048074.7 2562336.4 507605.5 1417999.3 0 1308754.8 0 2468180.6 565569.2 1009697.9 0 1952472 1145959.5 0 0 0 0 0 0 2644415 0 0 0 1318797.4 2266601.4 2028380.1 698899 2025641 0 669987.7 0 0 1214712.6 0 0 0 1329676.7 0 828925 2577551.5 0 0 0 929145.9 831450 0 0 0 372532.8 0 0 608181.6 0 927578.1 0 0 0 0 0 2387064.5 0 677200.2 0 0 0 0 0 0 0 630417.2 0 0 427379.4 0 1579354.8 1570777.9 822958 776501.2 0 0 0 455941.6 589996.5 0 2041779.7 826110.7 0 2392764.9 0 0 0 0 0 0 585786.1 0 1521932.5 2955583.8 0 0 0 0 0 0 0 1249199.1 1775938.8 0 1018718 0 0 0 2604210.7 0 485.0908_45.2 - - - - - 485.0908 45.2 4 485.1744_145.8 0 78730.5 295805.3 308994.7 65208.8 0 0 0 0 150867.2 255648.3 0 73805.4 0 0 0 73349.8 0 1062137.2 0 0 0 0 0 0 321319.4 311987 0 0 59338.4 0 0 52382.2 0 0 0 0 0 0 78735 0 121836.2 0 0 0 0 0 0 322484.2 317166.6 0 0 373363.6 467663 0 0 30831.5 0 0 0 0 0 0 0 0 0 0 0 0 77689.3 0 0 0 0 428150.4 510191.3 0 0 0 0 0 0 0 0 0 0 0 0 284909 0 53946.1 70132.8 120065.1 0 194487 0 0 473882.4 426199.7 83643.2 0 434973.9 381597.7 15311.9 0 0 0 0 0 0 79608.1 0 0 0 0 0 0 0 27705.3 0 0 0 114800.9 553466.6 0 0 0 0 0 0 0 123940.2 0 0 123938.2 0 0 0 87779.9 0 39780.8 0 26643.5 0 0 0 357121.4 436774.4 0 91563.8 483036.2 379649.7 0 0 0 0 0 0 0 0 0 0 49347.9 0 8410.3 0 0 0 161123.6 0 271619.3 11107.6 0 320558.3 539840.7 74913 0 0 0 0 0 0 0 0 0 0 0 3416.6 0 41157 0 0 0 0 0 0 447196.3 573389.3 0 0 358442 312378.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277992.5 287065.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352319.4 351196 0 0 485.1744_145.8 C10691 Haplodimerine M-H Unique NA 485.1744 145.8 3 485.1881_144.4 0 59339.5 401509.6 400849.3 0 0 0 0 0 0 0 0 181616.6 0 0 0 0 0 0 0 0 0 0 0 0 142953.2 146725.5 0 0 0 55868.2 0 0 0 72864.6 0 0 0 0 0 25182.5 0 0 0 29484.6 0 0 0 164941.1 181725.9 0 0 171811.5 158896.1 0 0 0 0 0 0 0 0 0 0 0 0 0 231909 0 0 0 0 186964.4 0 176007.3 194262.3 0 0 0 149643.7 75407.5 0 0 0 51429.6 0 100852.6 0 366892.3 0 114216.8 0 0 0 36665.5 65262.1 0 359216.4 320353.9 0 0 177294.4 339657.5 0 0 0 0 0 0 9577 0 0 0 0 0 0 16143.7 0 0 0 117721.6 203108.5 9846.9 358314.6 0 0 32912.9 0 42246.2 120766.1 0 0 0 8269.3 0 0 0 80264 0 0 0 128174.9 16627.2 142071.5 79623.1 0 374695.9 391219.1 0 62439 291939.8 270484.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26314.4 396727.6 381809.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380123.8 189327.2 55403.9 71071.2 371704.7 361924.7 0 0 0 14653.1 0 0 79796.3 0 0 0 0 0 69140.3 44866.8 0 101908.8 0 36146.2 21286.1 0 397961.8 391825.8 0 0 0 33958.2 33144.1 39712.7 0 0 0 56655.7 23245.8 0 74272.8 44239.7 0 0 96310.1 0 115504.4 490139 489252.3 138550.2 0 485.1881_144.4 C02828;C15692;C18823 D-Phe-Pro-Arg-CH2Cl;Anabaenopeptilide 90B;Landomycin B M+Cl;M-2H;M-2H Multiple NA;NA;NA 485.1881 144.4 4;4;4 485.2301_100.3 296479.3 204256.8 195732.7 193089.8 301742.9 350289.4 232685.2 226260.8 1693632.2 615697.5 849692.6 1093554.3 231630.8 385723.1 227709.8 231559.9 387953.9 381840.7 396727.8 304063.4 279933.1 358721.9 202717.4 512246.5 137841.3 232940.9 188619.3 318483 354873.1 915958.4 450562.4 276271 177314.6 223363.6 810474.5 177404.7 464136.8 173925.3 407687.9 438228.1 1676005.7 1363280.3 249522.7 311215.3 769306.8 506800.3 376635 349971.7 208189.6 156723.6 224831.3 149114.4 275827.8 311679 830431.8 122901.5 785411.4 819297.8 511973.9 497548.9 416855.5 573342.2 0 580439.8 460951.2 208873.2 796091.9 89237.5 227947.4 145881.6 401098.3 107328.4 487309.1 109449.1 159267.2 290961 94578.5 650778.9 603444.2 201378.5 619913.7 177908.6 361754.3 0 534034 758931.5 411860.1 272986.2 500528.8 75259.1 1900802.1 563088.8 1212799.1 177831.7 0 567512.8 89872.4 96130 131716 107126.2 32678 0 0 675589.5 482719.6 337139.8 66584.5 315294.6 0 1048301.9 319245.9 413877.8 447855.8 533990.8 654507.5 583280.9 831995.5 307672.5 391515.5 0 589056.3 428990.6 507217.5 52527.6 378238.3 0 1251923.7 366722.4 381414.5 824090.1 154172.6 948286.7 884628.3 507654.2 188907.4 996894.7 278068.4 0 0 0 499996.3 707727.3 585189.5 568731.6 836165.9 0 271657.4 164882.1 40545.5 132614.6 138949.1 0 778026.5 328997.9 472540 476256.4 203275.9 304262.9 426973.1 183218.8 570953 358678.8 184728 0 1061753.7 1286390.7 0 1178108.8 18375.1 160448.1 0 301755.4 635460.3 45100 0 434826.7 328639.4 437333.7 394850.3 617937.9 13218.7 393984.2 1322712 368087.4 429455.7 274505.9 742464.5 377004.5 480358.1 116829 349561.4 168822.5 1265062.9 544613.4 454517 586131.1 425153.7 304705.2 86288.1 38072.4 0 0 655049.5 363081.8 293647 727509.9 857736.2 90394.1 390191.8 604122.6 685357.5 704941.3 890211.7 196760.2 0 557626 300730.6 1120883.6 46057.2 471894.3 584342.2 963540.9 63626.9 133622.3 333136.1 834702 169840.9 50195.5 286279 842557.6 1194507.1 798787.4 259516.9 214433.6 0 129993.4 702038.5 721167.6 874400.4 457794.1 112168.3 233602 305009.5 66027 0 118509 275831.4 485.2301_100.3 - - - - - 485.2301 100.3 4 485.2674_182.6 115374.4 410542.8 596095 636095.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597225.4 660842.9 0 0 0 0 0 0 0 0 0 35898.1 0 0 0 0 0 0 0 0 1254110.4 0 102379.7 550033.5 599264 601819.5 435367.6 479207.7 791534.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631409.6 770602.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575604.4 578714.1 531187.6 519875.1 497526.5 558780.3 0 0 0 0 266967.5 0 0 0 0 0 0 0 0 1594773.1 0 0 0 0 0 0 551885.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172367.4 0 0 0 641784.3 678722.8 477114.9 535145.1 654187.9 410695.6 0 0 0 0 0 0 0 0 0 0 0 0 30003.1 0 0 0 0 0 0 0 0 651353.3 319707.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911282.4 612445.4 534863.6 631880.4 786874.7 776325.1 0 0 0 0 0 0 0 0 0 70428 0 0 0 0 0 0 0 0 65804 0 642936.3 706428.7 0 0 0 0 0 76747.7 0 0 0 0 0 0 0 0 0 0 0 0 0 733468.4 675201.9 644409.9 252142.8 485.2674_182.6 C08633 Pristimerin M+Na-2H Unique NA 485.2674 182.6 4 485.2778_179 89802.5 1754435.7 1493610 1602620.3 436119.1 189718.8 14231.6 444163.7 0 0 277869.3 176943.4 0 697923.7 427035.8 1501.5 1208604.6 102811.8 100210.3 0 4618.9 702530.5 0 482581.2 675113.2 894480.2 1195692.6 0 1089461.6 435161 303.5 692341.8 0 203109.2 386452.8 186301.1 79306.6 631786.1 87463.9 123702 204474.6 428947 0 0 58407.3 245693.5 0 455152.5 724558.6 1085329.5 1514719.6 443155.6 467446.4 587851 366424.4 1270546 214162.3 290917.8 174833.4 312890.9 341883.5 349543.8 1049307.4 4306537.4 300300.2 328753.9 451743.6 199953.7 159508.9 198108.4 402831.6 250404.9 315213.5 208590.5 627337.8 698993 227592.1 417649.8 175602.9 277729.8 251783.7 351953.1 382754.2 152713.4 231984.8 252814 232926.6 236240.9 342184.5 160697 812413.5 212065.5 694951.1 188710.3 182177.8 205987 423071 570648.5 582415.5 495290.9 1290584.1 1483985 1325293.5 0 761802.9 0 131676.8 134294.8 525650.4 0 525883.4 262355.2 53630.2 456277.7 186052.3 23837.3 0 100453.8 1003814.7 0 57716.3 275323.2 89681.4 1509421.7 381099.4 950765.3 0 0 109957.4 0 250251.3 63616.9 574380.4 244114.3 487362.3 720514.5 425699 0 66474 50677.8 367339.7 154368.2 1131884.7 46155.8 447353 483498.2 1438900 1596350.5 1102729.2 1234924 1528605.8 920361.5 167282.5 119111.6 98160.8 619514.9 52401.3 325670.2 0 494783.8 24360.2 0 396467 124950.1 153414.2 1096990.8 216581.2 23841.8 600575.7 449562.2 147884.7 0 0 1087649.1 1016501.7 98003.6 214911.8 420370.9 28649.6 300188.4 433196.9 142156.3 79665.9 614504.8 79487.4 348971.7 58411.4 73067.8 78910.1 0 0 415156 109822.2 0 161591.1 169129.8 1842447.6 1728520.4 1858343.2 1622132.2 1279196.4 1099106.6 44592.2 220751.5 28135.7 179828 127610.4 136791.5 0 20376 264043 0 1231.2 207728.3 0 171461.1 10077.7 42351.7 222349.7 0 80832.3 239310.8 1179401.3 1112847.6 0 1085001.3 50838 259524.3 1030732.8 0 66206.2 103357.1 234677 1299726.3 0 96892.1 261007.8 529742.2 341332.8 46538.5 437590.4 382097.8 87900.5 1087413.8 1123282.9 1380597.8 443327.9 485.2778_179 - - - - - 485.2778 179 4 485.2865_59 853603.4 1597357.6 950133 1158122.9 78305.2 0 3048686.1 563176.9 321646.2 0 747508.8 354227.5 0 0 0 282998.5 63908.2 0 4667.7 0 0 4696337.7 3007133.9 817162.1 0 1445895.9 1266974.9 1146278.8 262290 0 241910.9 63564.5 0 507398.4 0 0 0 267406.8 4515771.7 0 825856.6 0 0 257213 215680.4 819923.5 350381.3 0 1289972.9 1245599.1 2027593.9 2178301.9 1339725.1 1284539.1 3123171.6 0 0 0 430663.1 0 226915.4 2076229.4 0 1424904.8 962353.9 1305591.3 0 566918.6 0 0 939627.6 0 672145.7 0 1221019.8 1356416.1 2234135.5 1554644.5 0 0 0 1831555.5 0 0 201155.3 760180.4 0 1438254 249038.4 0 4528201.2 0 271908.8 215322.8 0 1150113.7 0 989342.1 800888.2 1940674.3 1767207.8 986157 863078.4 804231.5 988945.4 1761198.4 0 0 0 0 0 3138207.9 0 131475.2 0 0 0 1997841.8 825962.2 0 1464969.6 393341.1 0 944627 0 0 1026595.5 129366.3 682755.1 5306.7 464053.1 681010.5 0 2903794 0 1384839.8 848846 0 2393505.6 117148.1 459888.3 0 469439.9 0 0 0 1759033.9 1942608.6 2319705.8 658292.9 625705.3 348474.2 8266710.2 0 1527531 545376.9 320046.4 656645.2 453267.2 0 195715.8 183265.1 235280.7 275594.2 338732.4 0 0 149999.6 697745.4 1009131.7 430246.1 718614.6 245356 572742.4 394841.9 204004.7 313009.8 239158.7 0 0 207113.5 0 224275.6 0 1325438.6 294801.9 304953 288912.2 192361.6 548455.8 433714.8 361251.7 4901819.5 289516.5 175124.2 334631.2 829437.3 778967.6 673048.4 2550705.5 1443337.3 1467236.5 257141.2 877659.8 624986.7 2044732 1042868.1 0 644633.8 1212101.6 66568 522812.7 437159.9 318688.9 0 165021.3 233082.1 268146.9 0 0 91505.5 0 1489877.6 1415691.3 0 2982.4 886601.3 130933.5 0 0 0 0 259175.5 2354321.2 0 0 618497 0 36396.9 0 694715.8 0 655081.8 1221336.8 1224301 2590273.5 1079912.9 485.2865_59 C08176 Hydrocortisone cypionate M-H Unique NA 485.2865 59 2 485.3039_186.5 0 0 0 0 0 0 0 0 113130.1 0 0 0 0 5471.6 0 0 45208.8 0 0 348784.4 0 144663.4 0 0 0 0 0 0 93426.1 0 0 0 0 0 0 0 0 0 176394.1 73773.4 373756.7 154653.2 0 0 150931.5 0 0 148461.1 0 0 0 0 0 0 235379.3 0 124416.6 120870.8 21341.7 37803 58887.3 49966.1 0 104092.8 51352.1 290770.5 157415.5 583446.5 195089.4 0 0 105210.7 121705.7 85427.2 0 0 208906.9 123526.8 71364.6 230545.5 0 171684.5 408266 0 0 147766.3 0 296977.2 107587.1 0 99776.7 0 147692.8 108480 0 42307.9 0 0 0 0 0 0 0 8054.2 90389.3 288229.4 0 0 0 55686 0 0 0 0 73063.6 337673 276205.8 0 156391.4 0 41152.9 0 131696.2 0 0 0 0 92312.8 230964.1 143017.5 94916.2 236719.9 64962.3 141767.8 0 359071 0 0 0 160606.5 41545.8 345235.3 36361.8 28906 223922.2 0 0 0 0 0 0 0 0 0 298515.7 0 235050 0 49414.7 109503.8 138246.3 0 0 0 232009.6 0 0 0 0 158898.8 0 28561.3 181841.7 0 0 0 0 231648.9 0 0 0 0 0 0 0 0 95297.8 252390.9 0 151070.1 0 0 22018.5 0 0 335473.5 0 0 0 0 0 0 57186.6 0 136181.5 162666.7 66507.8 0 146137.9 0 152805.9 124902.1 0 200254.7 0 0 203293.4 80547.4 0 151326.1 241207.4 0 0 0 216245.9 153232.9 0 0 64146.7 61917.2 0 107561.6 0 0 0 0 103044.2 171197.1 0 0 182300.7 89674.7 683957.5 0 0 0 0 485.3039_186.5 C04722;C10562;C17677 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestanate;Eudesobovatol A;Eudesobovatol B M+Cl;M-H2O-H;M-H2O-H Multiple InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N;NA;NA 485.3039 186.5 4;4;4 485.3271_152.8 0 0 0 0 0 169554.2 157389 0 146081.4 0 281993.7 105947.9 0 0 0 0 0 0 0 0 0 277446.6 0 0 0 0 0 0 602051.2 508908.3 0 0 0 0 0 0 0 0 0 0 216902.1 156542 0 0 0 120168.7 149997.5 0 0 0 0 0 0 0 95517.9 0 0 0 0 100047.5 0 0 0 0 0 89448.1 406600 99914.8 0 0 0 0 148282.1 498454.8 173738.7 0 0 145453 0 767125.4 0 0 0 0 96285.2 401749.9 0 0 131883.9 0 0 0 0 395115.5 0 0 300152.1 0 0 0 0 121546.8 0 84476.6 95230.9 0 0 179397.5 0 444775.9 0 0 0 0 0 0 120599.6 40796.6 535494.6 0 195932.9 346896.4 0 0 285172.9 389561.2 0 0 0 0 0 516393.3 192895 0 0 172200.2 0 0 0 25214.9 0 0 0 0 529420 324664 0 0 0 0 0 0 0 0 398559.5 0 0 0 0 0 0 0 0 102129.3 0 0 0 0 231340.5 0 229966.8 399603.4 0 0 0 93460.6 0 0 0 0 0 89630.2 0 129445.6 0 0 0 709093 0 0 0 0 0 0 0 0 195090.7 0 0 0 0 0 0 0 0 0 170252.6 0 0 0 0 0 263771.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305105.9 0 608599.8 0 0 0 0 167796.2 0 0 0 0 0 0 0 0 0 0 485.3271_152.8 C08972;C17461;C17764;C17842 Quillaic acid;Alisol C;Glabric acid;Acerinol M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 485.3271 152.8 3;3;3;3 485.3482_256.2 645407.4 553357.3 521920.2 264811 367285.3 672161 1769447.8 290892.5 319409.7 0 1145406 266192.5 206370.3 393999.4 433136.6 0 513087.4 2575719.2 2463171.2 1125894.8 0 1376628.8 154588.9 1026307.1 1351075.7 594607.1 554069.3 2176556 1916733.7 0 1505472.3 469165.3 1670785.8 1318826.9 1835890.5 888014.4 1433610.2 157267.6 350498.3 1758546 2025348.2 1368952.3 2298732.5 923780.6 2566003.4 1385441 1659253.9 2296541.4 544724.1 1003489.6 1804199.9 1241314.8 874496 1111286.7 527145.9 857943.1 1213313.2 580898.4 804576.3 343325.8 1717559.4 908422.2 1524543.2 1857346.2 686428.5 1606321.1 228767.3 1415367.8 810425 1533268.3 1802710.1 1406828.2 185807 1321705.7 1119200.5 561687.8 790875.9 651813.2 3042484.2 1228029.4 0 1522297.1 3658643.8 446093.5 968805.7 571394.8 1502678.6 1450379.1 1210852.7 740485.9 733432.4 0 771358.2 626297.7 2103715.4 2421218.9 4333658.3 284528.6 0 586655.5 566835.7 588876.9 327113.3 0 109142.3 0 1447733.3 1681744.4 380217.5 2320074.9 719350.9 418751.3 139681.9 1733475.8 800292.8 935832.9 614784.7 1639381 461830.5 0 1456844.2 0 993119.9 40982.5 2580089.2 566392.1 756432.1 982843.5 3766908.4 177348.5 844059.1 2362335.1 1734875.4 2594543.2 636299.4 2749947.9 1395953 558942.4 1304989 1245250.5 910198.9 1592833.6 1562603.1 152298.8 2188631.8 0 892907.3 1863175.9 507183.5 979709.2 917096.9 749942.8 893562.6 661262.6 1153220.5 962581.4 0 1099042.8 1200160.8 593792.6 631142.7 665287.7 1382251.6 508157.2 0 917183.4 0 628740.6 0 641896.3 1304697.2 1520504.4 0 1491345.9 1007222.1 0 512354.9 1785735.2 496857.1 630292.5 0 711200.3 1026360.5 0 2015959.2 1093665.8 0 0 1161076.4 1238453 525728.7 465665.3 1962332.9 1917504.9 0 1287448 5632539.5 1194002.9 641167.9 1371501 877384.4 1331297.8 0 0 661889 0 0 0 0 0 0 0 0 881772.3 0 0 0 0 0 1191600 3763454 860414.7 1109741.8 0 0 643580.2 0 819487.4 1327999.6 1032115.7 0 93902.9 2103191 152865.8 588593 0 416873 0 0 0 0 734131.9 932794 2829344.5 0 1173955.8 0 485.3482_256.2 - - - - - 485.3482 256.2 4 485.7693_29.4 5720445.8 1180401.9 3530819 2492448.4 2429363.6 2853218 2457516.6 2275360.2 2115976.8 1891190.1 2857463.7 1923942.7 2516603.2 2490246.8 2396957.3 2015764.7 1888490.3 2073931 2738601.4 3105259.2 2619426.7 1836796 2405802.9 2593049.8 2073621.2 2749624.2 3818811.2 3808661 2785281.7 2363493 2159463.4 2696615.8 2312668.3 2666764.3 3001279.2 1901981.2 2809403.8 1952059.2 2278399.5 1948774.9 2785881.5 2471195.1 2683209.8 3581617.9 2160732.6 1666978.1 1290756.5 1852338.9 2283683.3 2661006.6 2728497.7 1093504.5 869959.9 777940.8 2519204.6 3502462.2 2487785.6 2822784.5 2281276.8 2535419.8 2009041.2 2858778.9 2737548 2658463.9 3898242.8 2404421.9 2192484.3 2440701.3 1945289.7 2720963 2343597 3615122 2607821.7 2565417.4 1034162.3 1259466.2 2676797 2087961.6 2560782.3 2533043.4 2937003.1 2598522.9 2045524.2 2452848.6 2713779.1 2445956.9 2483100.5 2468945 2476168.7 3141211 2671313.3 2808001.2 5077027 2739629.1 2363055 2614602 2412653.4 2744275.6 3236402.9 1409043.2 3443300.3 3299212.4 4112159.1 1939353.7 1664782.6 2003941.5 2245303.6 2232789.2 1674474 2623156.6 2772608.9 2405084.7 2730100.6 2514317.1 2197574 1896651.1 2614055 2125885.5 2366651.9 2286383.2 2293163.1 2362158.5 2774309.8 1322165.1 2668861.1 2568488.3 3889854.9 2549142.5 2086048.5 1952248 2241099.7 2210161.8 2671379.5 2468159.2 2643234.8 2356549.7 4074506.8 0 2544756.8 3313617.8 2499136.3 2725033.4 2301152.4 2722645.3 2479601.9 4157609.7 2480211.9 3197548 10695.3 146177 2701860.9 2629563.1 1499496.9 1779170.8 3777785.7 1986821 2414736.9 1910167.2 3189217.5 1843206 2106006.3 4253676.8 2275034.2 2706899 2298827.3 3968090.9 2401174.2 2284693.5 2862900.1 2396058.6 2111417.3 3523134.2 3124620.1 1552289.1 3579007.8 2626637.5 2590925.2 2746733 2955657.3 2218307.9 2484122.4 2921558.1 2156419.6 2921239.2 1506886.3 2436204 2674589.8 2297041.3 3137900.4 3112792.2 2641474.8 3062330.4 2453998.9 1756041.1 2931718.6 2812391.1 2099657.1 2265452.5 1811547.3 2112478.8 1548921 1453385.5 2375794 2503154.5 1836876.2 2429631.7 2293542 2172541 2233342.3 2475202.2 1892822.4 2090832.3 1587040.1 2199711.6 1781654.2 2744535.4 2619356.5 2732444.1 2182140.4 2555539.9 3026455.7 2719697.6 2766319.5 694764.8 2665642.3 2543128.2 3073994 2099334.8 2827962.2 2672444.4 3466028.9 1979373.4 3015539.8 2921127.4 0 2914182.5 2834882.8 2923643.5 3087516.2 3050396.4 3089542.7 3389731.1 3098557.1 4958566.4 932436 3989633.1 3316171.8 485.7693_29.4 - - - - - 485.7693 29.4 4 486.234_101 0 0 0 0 0 50280.8 0 35743.4 399407.3 215797.3 163229.4 198904.4 41136.5 0 0 0 40629.1 34989.5 71593.2 62193.4 46529.3 57099 0 77941.7 0 0 0 58172.4 39622 115404.7 64295.2 0 0 0 133108.2 0 67042.1 292407.8 46474.3 65830.7 377539.1 316277.9 0 0 163086.6 67029.2 0 0 0 0 0 35568.5 0 47367.4 25969 0 124379.9 209980.6 21808.6 100703.8 93941.5 128397.7 0 0 99865.3 0 0 0 0 0 0 134730.8 33483.8 0 0 0 0 137774.3 103804.8 0 29541.2 0 53927.4 0 0 81694 63348.1 0 112654.3 0 477657.7 45970.2 262448.8 0 0 94560.9 0 0 0 0 0 0 0 177230.2 96953.2 65672.9 0 0 0 138831.2 91635.4 31059.5 70459.8 0 41673.9 265283.6 73355.9 45289.7 0 0 25576.1 47826.9 48335.4 0 0 0 0 96557.7 0 361755.1 0 71678.8 86630.9 82625.5 0 231635.8 0 0 0 0 78587 182742.7 96707.1 57480.8 207236.2 0 116023.8 62735.9 0 0 24602.4 0 94623.8 216133.1 76794 280522.2 0 78242.4 48750.3 0 35219.4 0 26751.2 0 80829.8 137966.3 0 195164.7 0 0 0 0 145195.7 0 0 163293.3 66661.5 0 70350.6 0 0 0 315782.4 0 94619.5 0 180371.5 0 140229.2 0 30139.5 0 335271 74035.3 0 51385.1 99068.8 0 0 0 0 0 112156.8 0 0 210078.6 173772.8 0 0 0 101770.5 0 156189.9 0 0 87487.5 0 334448.6 0 29910.4 0 51073.5 0 0 0 0 0 0 0 90918.4 104080.9 31369.4 30752.9 0 0 55911 108269.2 0 0 0 0 0 0 0 0 0 0 486.234_101 - - - - - 486.234 101 4 486.2629_59.6 0 601640.6 223550 223429.3 0 0 50142.9 86793.7 0 0 0 0 0 0 0 0 0 0 0 0 0 145894.6 34045 0 0 195804.4 274721.2 88803.3 0 0 0 0 0 0 0 0 0 0 165841.1 0 0 0 0 0 0 0 0 0 0 68565.5 282502.2 294161.6 66176.3 43820.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117567.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106598.7 0 0 0 0 0 0 112184.9 115271.9 508994.6 304197.2 196645.6 81535.3 0 0 0 0 0 0 0 0 112427.3 0 0 0 0 0 0 0 0 0 0 0 150972.3 0 0 0 0 0 0 0 0 0 29588.7 0 0 0 0 41800 0 0 0 0 0 0 0 183200.7 153776.3 509653.2 322508 129696.4 111187.8 684292.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46621.2 0 0 0 84237 57084.7 0 0 0 0 0 0 0 0 0 71650.2 0 0 0 0 0 0 0 379281.6 0 0 0 106586.8 175375.4 282454.6 296060.5 128770.5 87484.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92625.4 66229.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153058.9 117293.7 510037.4 0 486.2629_59.6 C08187 Cabergoline M+Cl Unique InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N 486.2629 59.6 4 486.2703_183.2 0 0 159371.9 162488.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154680.7 87094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87986.4 66722.4 162801.1 47001.4 143054 115843.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137179.8 372505.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89724.9 106399.3 125887.4 63724.8 0 154886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142813.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165869.4 132111.6 78093.1 75495.6 124977.3 216259.2 0 226386.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66332.5 143620.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177236.3 122758.9 44925.9 96156.7 107067.9 97270.4 0 0 0 0 0 0 0 0 0 0 82170.5 0 0 0 0 0 0 0 0 0 117527 98580.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71276.6 349739.3 155498.2 0 486.2703_183.2 - - - - - 486.2703 183.2 4 486.28_59 900457.4 1419609.1 1006618.5 1092428.8 224031.6 0 3219716.9 549690.2 363928.3 167664.4 702046.3 292704.1 0 0 98640.5 282825.7 32862.5 0 122286.5 28689.8 83278.1 5135293 1541093.4 704418.3 0 1186200.7 1211355.9 665480.7 516716.3 78860.8 369332.2 326580.4 72894.7 561191.8 0 53156.5 0 292688.8 5340206.3 0 785823.4 0 0 334404.7 267594.1 676788.7 371153.7 0 1209156 1083042.2 1750091.8 2089286.1 1386451 1276178.5 1537888.1 0 0 0 485358.4 0 428789.1 2068256.9 0 3227979 956638.5 1355373.2 0 696441.1 0 193647.6 1054624.3 183099.9 779905.4 0 1216795.8 1350027.7 2470892.2 1503801.4 0 0 0 2066009.9 0 53975.8 323706.5 499406.9 0 1379533.7 223413.7 29969.8 5501253.1 0 199668.9 200379.2 0 1220642.9 0 1063669.6 921274 1955794.7 1778255 1073422.9 1041413.9 784534.8 1041038.4 1794427.3 0 0 0 0 0 2969131.5 0 309730.9 0 77565.8 0 1983596.9 926196.5 0 3750997.9 547122.6 0 1221627.6 0 0 413300.2 206781.7 755224.1 168309.3 610674.6 792735.2 0 2879840.8 0 1453173.2 831428.5 0 2305737.9 201724 481198.1 0 543286.3 0 0 0 1644576.1 2234652.5 2415780 780914.7 793559.7 413582.3 6713516.5 0 1996694.4 775541.1 368688.3 773439.7 403569.3 0 200179.6 245249.3 291267.3 306679.7 397379.4 0 211577.9 0 921940.7 1314768.5 456090.3 821137.2 249928.8 670716.5 443676.2 215902.3 309790.4 288247 0 192731 233816.9 0 271041.1 0 2117392.4 323570 381509.9 365971.9 187369.7 866410.6 480714.4 436942.1 5578127.3 358097 193172.2 381919.9 1023613.2 1020470.8 805693.2 2836054.8 1625385.7 1625166.8 377328.3 1041389.1 746985.8 2034142.9 1291964.4 0 947608.4 1373371 436164.9 464349.3 695567.6 513824.4 0 267922.6 311476 451865.7 0 0 86075.8 0 1807631.8 1729065.1 0 0 1009425.6 316556.4 0 0 0 0 395453.1 0 676013.5 0 755765.2 0 0 0 858700.9 0 762754.8 1715021.8 1702154.2 2863922.6 1345841.9 486.28_59 - - - - - 486.28 59 4 486.2803_177.6 174759.5 132818.7 211232.1 323793.6 48758.9 0 0 0 0 19650 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2015901.5 1860855.7 1906461.1 3078961.6 5146286.6 2624370.5 3535867.3 3940990.2 2759099.7 2588470 4417463.5 7536336.1 3300498 3179342.7 2674517.4 1940655.6 2982010 3518058.5 3522606.4 4468862.2 3664803.3 1193486.8 3030670.5 3400072.1 2738701.1 1569381.2 3078597.5 2814454.7 2935838.2 3020781.3 1653732.5 2188346.1 3121980.8 3063962.7 3356124.8 4135154.5 2870375.4 2949678.3 4230835.5 2143240.1 4870140.8 3589251 2521252.8 3298003 1000353.2 1587193.7 1967174.6 1570270.6 5220444.9 751941.6 2774770.9 4636339.1 1809329.9 743412.7 2554440.5 2624926.7 1792292.8 2749003.3 2416121.9 10793137.4 8486466.6 2401152.4 2514002.7 1402417.2 3678004.9 4162495.3 3006668.1 4795338.2 3012990.3 2143456.1 1970991.3 3405765.8 3090724.3 2592716.2 2075104.7 2215784.9 2487989.3 2267954.2 3179901.2 1616010.2 2810254.5 1300145.8 3287997.3 2568157.7 3145904 4814808.6 2945073.2 2706537.6 2356810.7 2540689.9 2656787.1 2014483.7 2594057.5 3165519.5 2525194.2 4009162.4 2567026.8 0 2321824.5 2332711.2 2675790.2 1985578.1 3768192.8 2947721.7 3848650.2 4977220.3 1845030.5 2152356.4 11269273.6 8757282.5 2704145 2009714.6 5344383.4 1101894.4 1097384 3980191.6 1768491.4 3357209.2 4168422.4 2074265.9 1780326.1 6867224.5 2812663.5 2065247.6 1870415.4 2206233.2 1682047.9 1764560.7 1932154.7 1925667.2 1363000.9 2334939.4 1666062 2079859.6 2418078.5 2496012.3 4429855.5 2967344.3 2743653 2571505.2 2184030.8 2041819.9 1668213.3 2621940.4 4349395.2 4059981.8 2467502.2 6522359.6 2053995 3169557 3644865.2 3385076.6 5733197 5433104.5 2583468.6 2270507.9 2272952.6 2100801.8 6037222.8 6508160.3 1944622.8 2163418.5 5842432.1 2464578.6 1972158.9 2106261 2147172.3 1594586.9 2145320.1 2348422.3 4193105.9 2655104.4 1486564 2230687.7 1883819.5 1599320.5 3203219.3 2084640.4 1007286 901446.2 4833104.7 3268846.2 2926228.6 4966860.6 4621534.6 4498822 2469130.9 3776307.1 1602067 7368940.2 3119920.7 4387466.5 941869 988207.4 0 2600697.9 3498283.9 3590638.5 2875133.9 2150669.1 2455408.6 2468411.6 5483608.2 2041990.1 1686862.9 5851821.2 5444989.9 486.9202_25.4 - - - - - 486.9202 25.4 4 487.0031_190.2 135030.2 0 0 0 195469.7 151191.8 215647.8 166420.6 186059.7 357542.8 0 182051.2 0 205227.4 141940.6 194170.1 201792.8 207911.9 299672 0 0 0 172116.5 136179.2 150043.2 0 0 0 257338.3 0 173151.8 178115.3 0 124424.3 0 0 0 140675.3 0 78942.5 173040.6 0 115226.5 172781.5 82967.5 120270 0 173862.5 0 0 0 0 0 0 246156.6 0 189261.2 229369.9 225445.1 139080.4 257936.8 185681.4 181297.7 145033.4 49043.7 233989.7 194699.3 0 239245.6 215836 0 176985.4 204345.9 225109.2 0 0 119765.9 0 181716.7 187933.5 0 0 0 219019.8 0 172924 134462.6 146410.9 126723.5 153931.3 171214.6 0 0 227436.9 178754.8 197374.8 160418.1 0 31460.5 0 0 125915.5 64622.2 190087.1 0 178447.4 299157 199795.2 171365.8 210905.7 255154.1 209233.2 202167.8 217508.5 0 160845.2 0 153816 128947.5 146697.4 0 170899.4 120843.5 0 0 0 272982.3 169822.8 0 117325.5 182790.3 129679.2 271513.2 157065.7 197815.9 227618.8 0 0 0 0 0 0 0 0 0 118866.4 0 0 0 0 0 61449.7 0 0 350079.4 0 0 0 0 0 0 0 179898.7 0 0 0 227577.2 156175.2 145683 0 0 168769.2 240607.8 65509.7 181988.6 191743.2 187027.2 177695.2 0 0 0 131435.7 0 190884.4 137467.6 211281.9 243744.2 212725.7 183514.3 0 170647.4 187170.6 175410.9 0 0 161407.7 103622.5 0 0 0 0 0 0 0 233669.6 243042.1 82979.9 185180.8 195276.4 142185.8 0 0 210020.4 0 232536.9 238413.4 0 214401.8 194613.3 173570 187711.9 238018.3 0 0 0 0 0 174815.8 137073.2 0 0 0 163537.1 0 0 0 182872.8 0 184491.1 212509 237462 0 0 0 0 0 0 487.0031_190.2 - - - - - 487.0031 190.2 4 487.088_46.3 0 0 0 0 0 0 0 0 0 605322.8 0 381859.7 0 0 0 899890.9 631875 764064.2 1200194.1 0 666030.5 0 0 468564.6 0 0 0 715431.6 83580.7 0 655706.5 0 0 0 0 0 792723.4 0 0 211084.8 720330.4 430614.7 0 0 871639.5 0 740805.4 0 0 0 0 0 0 0 0 0 301223.7 0 0 281338.4 706016.4 418275.5 0 0 755589.2 0 0 0 0 0 319847.4 0 0 488179.1 0 0 0 0 503296.3 392834.9 1510056.4 453812.5 0 318026.3 1122527.9 0 1033365.5 0 310416.5 0 984755 1127458.2 435020.7 558291.2 362389 379869.3 0 0 0 0 0 0 0 0 0 1245720.7 585263.6 0 0 302549.1 531800.5 506171.8 645434.9 198709.8 847082.3 0 236595.8 0 160179.8 772692.2 429317 0 362718.7 0 860077.4 637375.5 786747.1 411884 0 200510.4 1324515.4 0 0 0 1206293.5 0 0 0 0 0 654178.2 0 0 0 698505.3 666130.1 0 0 0 0 0 0 0 0 909946 0 590271.7 1045593.6 876978 301614.5 1365271.4 431664.9 330031.8 265350 0 0 0 0 293788.1 537641.8 0 560648.1 1303510.8 0 0 0 352682.4 0 0 0 0 0 0 0 0 286790.9 520791.3 0 0 0 0 311939.9 1073439.2 555718 401859.1 0 0 0 0 0 0 0 0 0 0 0 9057 574945.8 528062.5 573763.2 460470.4 0 0 490753.9 0 0 0 1322840.3 0 0 1010923.3 0 0 0 0 425045.5 680025.1 0 0 0 0 0 513352.2 0 0 0 0 0 0 478091.8 0 0 710585.6 0 0 0 0 487.088_46.3 C15629;C17531 CGP 52608;Plantagoside 2M-H;M+Na-2H Multiple NA;NA 487.088 46.3 4;4 487.1026_43.5 377627.2 0 0 0 202149.8 154291.6 34163.3 519701.4 717538.9 0 168278.8 0 190715.4 0 166540.4 0 0 0 0 571279.8 0 639486.2 107125.2 0 108393.4 0 0 0 0 93866.2 0 568458.8 596969 0 0 391508.5 0 0 0 25277.9 0 383088.4 335730.5 0 0 610899.4 0 0 0 0 0 0 0 0 966431 168169 0 710796.5 528586.1 0 0 0 345384.5 0 0 327032.7 567730.6 127011.6 327469.8 73830.1 0 69158.2 360866 0 0 0 65401.4 0 0 0 0 0 135572.1 0 0 500490.6 0 0 0 97780.1 0 0 0 0 0 0 0 0 0 0 0 0 0 289905.4 0 0 0 284429.8 103023.9 0 0 0 0 0 0 189215 0 239270.4 0 0 0 247306.3 0 0 0 0 0 0 0 0 0 656960.4 0 0 0 474590.7 402222.5 0 0 0 0 141256.3 0 0 0 0 0 0 0 0 0 0 0 153756.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219048.6 0 0 0 0 197407.9 0 0 0 479235 300497.3 365265.9 0 0 0 0 0 619161.1 254239.5 0 691668.6 0 0 0 0 478311.7 0 0 0 0 0 0 0 0 398279.5 192454.1 0 0 0 0 0 0 120644.4 0 231777.5 206309.1 0 0 310801.5 0 0 252723 0 1105669 653618.6 0 0 270866.7 0 0 0 0 0 0 0 0 166041.2 0 608836.8 0 98095.3 0 0 0 0 0 319463.2 487.1026_43.5 C00307 CDP-choline;Cytidine 5-diphosphocholine;Citicoline M-H Unique InChIKey=RZZPDXZPRHQOCG-OJAKKHQRSA-N 487.1026 43.5 3 487.1078_40.3 2587798.9 0 0 0 7740719.9 3233409.3 5459480.6 2957490.1 11190774.6 5881558.3 12346417.3 9292799.6 4446254.7 9515475.5 9573329.4 7507683.7 7866510.9 9910205.7 11065631.6 7511974.6 6146794.1 9547150.9 4398884.7 11565807.1 2312198.9 0 0 6995128.6 11577726.4 13687639.5 9502302.2 4475843.8 4544544 3983786.2 10524074.4 4427961.5 8522494.6 1582660.7 12010660.2 7155832.2 6443386.5 10395792.2 6789523.3 6497683.2 8059828.5 6793639.7 11031875.4 13219055.9 0 0 0 0 0 0 10231217.8 3680552.9 7955022.8 8169895.5 8211019 8512241.3 10590664.3 11355786 3759421.3 12117127.3 12871299.1 6675871.8 10621974.1 6165748.8 9034912.3 3459576.8 9555000.6 8482441.7 10632054.9 3814798.2 0 0 5832528.1 11283369.6 5628492.6 6143888.2 14977239.6 6198016.7 3844180.2 3674962.9 6860923.1 10531455.7 7076145.5 4796572.3 9137129 2398251.4 10094040.8 14102383.4 7488883.9 3355698.3 3757904.8 5924924.4 4173927.4 0 0 0 0 0 0 7626972.1 10853046.3 10912268.9 6096978.9 5352725.8 5021218.5 10168933.9 4431388.7 14170582.8 4962368.3 6605161.6 16181805.9 4243721 9591799.3 7102330.9 5382012 5396864 4920366.4 8492991.1 7781794.8 0 5080656.7 4100453.6 4813052.1 6538508.9 11839313.1 8835800.2 10995142.4 10961698.5 9633183.5 14903346.9 10459094.6 10392354 6015158.8 0 5284768.9 5923617.7 10645420.8 4973536.2 4839421.4 8531706.7 10876759.1 4103148.6 1335328 0 0 0 0 0 3278525.7 4441166.6 6340943.2 5493498.2 4718439.6 7826854.3 4637549.5 4855418.9 11512544.8 12278818.9 2603522.6 4280081.6 8911448.9 12277605.2 4467181.7 11110614.5 7757735.8 7423473.2 4535662 6718156.1 10743468.9 0 0 9027871.3 3735508.5 7610200.9 6678490.5 12209855.1 8441199.8 8632185 11199071.2 9742439.3 9385519 9169278.8 8980597.4 8082189.5 7465583.8 9054831.2 10726101.9 9244086.8 9085997.6 12155775.2 8125031.1 10365509.5 29817.4 478192.6 0 0 0 0 2719339 12446019.1 10435098.6 3322190.9 8537274.3 6248357.7 6303519.4 5264719.5 9323719.7 8915471.3 6497060.8 8869900.6 1980999.4 8778778.1 8065458.9 11754512.5 4005728.9 11017120.7 12753347.6 9219979.4 0 0 10978344.4 12204917.6 12909520.2 2090351.2 5449447.3 8130571.8 11137525.1 7783013.8 4673799.1 4246604.9 0 6876887.3 5776981.6 13713227.3 7169470.6 5578698.2 5258510.5 8412522.4 10265179.2 0 0 0 2390782.3 487.1078_40.3 - - - - - 487.1078 40.3 4 487.2276_101 45796 0 0 39783 54118.7 60586 95419.6 41955.7 439012.6 117847 194990.7 267343.4 57060.8 61693.6 131763.3 171535.8 43525.3 66349.6 54016.7 49401.5 53746.5 60181.7 0 58192.5 0 1526280.1 40659.9 58979.3 48693.2 211219.7 41549.3 42876.1 35460.7 38398.2 194696.2 0 51227.1 0 50206 65124.2 437435.5 349075.8 0 38559.6 163338.3 92155.1 40577.9 59097.2 28976.9 0 39956.2 16213.2 36100.7 23893.1 56864.4 528450.1 121586.8 99169.3 0 0 31319.1 109556.5 0 93552.7 19476.2 0 74718.8 118392.4 0 0 18526.2 0 67988.9 10027.9 30237.5 35132.4 465392.9 71636.8 31540.4 10874.4 77953.8 11740 0 0 32698 72905.5 40745.7 1246469.8 63373.3 0 501587 90411.3 268002.9 0 0 41164 0 3080.5 87729.1 29730.3 0 0 0 138355 0 73140.3 186611.8 9306.2 7249.1 262416.6 91559.5 159381.4 82870.1 64113.8 174101.3 167034.7 89618.3 42260.7 85466.9 0 196929.9 96599.3 110082.6 0 75039.6 265723.4 444029.1 20418.9 6682.9 160251.4 48905.4 191827.6 268016.7 82587.6 0 270018.4 0 0 0 0 106442.4 91931 80442.3 188166.5 101762.5 0 154149.1 0 843511 1021306.6 0 0 191422.8 57497.2 72105.4 0 0 63595.2 11493.9 0 33383.8 0 0 0 233152 619830.4 0 293695.6 0 594942.2 0 13104.5 27485 0 0 96147.8 3954.6 0 42994.5 34888.9 0 9904.8 360002.2 0 114568 3927.9 67452.9 14888.5 60364.5 0 0 0 249770 72851.4 0 95177.3 54722.8 15491.7 0 0 0 0 221479 32314.2 38681.9 309936.8 144838.7 11975.9 32961.4 217946.6 98572.5 77119.2 208907.2 0 0 63132.3 31333.6 710288.2 0 75387.2 52220.1 234308.4 131549.4 44131.1 64213.6 68786.5 0 0 15871.4 92869.2 411771.8 181733.5 0 0 0 23466 256926.1 198083.7 265772.5 104177.6 113564 0 200100.8 313739.3 0 0 0 487.2276_101 C06657 Guanidinoproclavaminic acid;Guanidinoproclavaminate;Amidinoproclavaminate 2M-H Unique NA 487.2276 101 4 487.2575_185.9 106815.2 174055.5 119692 165640.5 84644 108191.9 135325.3 74861.1 0 96930.9 189776.7 77148.1 112257.9 91816.9 104113 144989.8 109219.1 103559.4 53537.1 114051.3 1335137.6 142733.2 0 65172.4 82106.4 190955.4 244621.1 0 103868.2 130955.9 140268 92778.4 101594.7 0 222416.8 231387.8 76932.7 92463.1 92955.8 120825 0 99417.5 138724.3 53474.2 64733.5 121812.9 154992.5 68008 324094.9 203913.8 379390.8 303555 332999.9 346746.3 79482.1 520962.7 0 0 30256 0 121351.3 51348 7648.8 12139.3 54085.3 7812.7 45670.9 13244.2 53740.1 88767.6 123930.6 0 0 68227.7 347170.8 324812.9 758577.9 482396.3 0 0 233549.5 0 22352.3 0 390284.6 31046.1 328598.9 0 0 0 0 119772.8 130729.2 0 0 36115.7 55284.8 205617.2 249465.7 316829.5 189315.3 175852.1 104630.8 0 36013.4 0 82954.8 104212.9 93629.6 39347.1 0 110164.9 65389.3 120944.8 0 0 138863 103715.2 85247.5 0 0 131705.2 79570.7 149561.9 41203.2 0 132958 64989.4 115682 0 0 0 129310.5 123844.4 0 0 54559.7 0 0 198944.9 751212.8 242886.9 0 0 93701.5 1013479.9 170816.2 137394.4 130598.4 235464.6 175928.3 94990.2 0 488787.8 181311.5 0 170247.3 0 0 0 5493.4 88194.8 0 19209.6 0 336680.8 0 43768.3 0 0 0 5875.5 0 151293.5 64766.5 0 0 704000.7 0 0 0 0 0 0 93352.4 0 51144.4 548252.8 0 220221.3 0 0 246010.3 113052.2 0 0 335102.2 262316.5 260407.3 264299.4 168258.4 198495.3 303120.3 25702.2 59739.1 139865.6 29542.1 7578.5 927448.6 0 0 0 0 0 0 162343.7 0 26876.6 0 32537.8 0 66843.3 287790.6 205309.3 0 3655.7 0 0 0 0 0 0 0 0 0 42394.3 106312.8 19528.9 0 0 32133.2 358134.7 0 162251.3 140970.7 196348.6 0 487.2575_185.9 C09390 Cephaeline M+Na-2H Unique NA 487.2575 185.9 4 487.273_116.2 1828577.9 741495.9 758056.4 564056.6 361532.1 1253190.2 325717.7 2070478.7 1564574.9 0 0 1500031.6 334518.5 454980.6 1021596.2 859951.2 0 57461.9 1352833.1 750504.1 16214.4 1056910.4 337072.8 2021558.7 49978.3 644369.6 633639.1 1162637.9 478377.4 13996.6 0 2409475.2 706862.4 40536.3 529920.3 1809649.6 1847314.3 0 830418.5 1320920.7 1020622.1 1821960.3 1469731.5 1176396.6 0 1048121.6 1249830.9 348972.3 990025 595813.1 1000980.9 332365.3 936390.7 885935.2 2375751.4 496275.8 360916.1 434956.2 0 1062445.7 400388.4 2354109.8 409736.5 1845574.9 662582.4 733003.2 1965288.4 715123.8 0 93561.8 2530799 685482.3 206470 118650.6 1142920.5 906272.3 1511655.5 410473.4 679061.2 798257.4 8947.4 1079333.4 288792.3 281673.6 734733.1 2218742.2 530603.9 22836.7 3194545.4 103801.5 1576117.7 29128.5 1188708.6 143725.8 267443.2 1132184.4 187629.3 967369.4 928467.6 774187.6 964508.9 1013621.7 862887.4 1428462.8 316387.9 964588.4 1492003.9 0 34355.1 1666887.8 189305.5 2248361.4 285144.8 1271891.1 84949.6 60429.3 1738750.2 456637.4 189363.7 1165851.7 1478056.3 542883.8 282355.8 1431437.8 256905.6 465161.1 1866810.2 171078.8 52049.6 1080514.3 655500.8 561734.9 740343 3622067 556301.4 510651.8 1227929.5 0 1276631.6 71800.3 206303.1 113408.9 1056026.2 72217.1 181956.6 440619.2 1721975 1435790.8 990473.4 1369857.5 1478558.2 713700.5 1925845.1 853957.2 1137090 393148.5 322792.9 1317606.1 939108 132657.8 30232.9 1271356.4 612528 61786 1710409.6 453598.8 43017.8 66834.5 996972 967523.5 0 33555.9 44853 1251049.3 1099185.3 368691.3 510237.5 397868.6 588917.7 404744.4 1023298.4 30775.3 92619.3 484710.3 2271350.3 976302.1 542302.3 152870.3 560761.5 782603.1 970590.5 571102.8 3344726.5 2490625.4 267915.8 380686.1 2135056.7 1674655.2 1351018.2 650434.9 831463.7 824266.8 453812.9 294034.2 1014697.2 541016.1 1270117.5 947734.6 503268.2 1430578.5 514975 402118.2 4614471.8 176828.2 676866.1 326337.1 505530.9 926472.5 420762.4 1772647.5 307185.3 1479463.8 926377 1013210.4 383237.1 2877203.4 356604.4 561955.3 400660.6 293327.4 875577.7 412607.5 327494.9 562959.1 0 217259.4 897818.7 2073384.4 892104 555931.8 775191.5 150545.9 356752.3 1091230.5 944597.7 1060108.2 1086654.6 487.273_116.2 C13358 Hydrocortisone butyrate propionate;Hydrocortisone buteprate;Hydrocortisone probutate M-H Unique NA 487.273 116.2 2 487.2843_59.2 122336 322768 183792.6 168390.3 0 0 466852.1 30377.1 13824.4 0 77343.5 586417.5 0 0 0 2493292.2 0 0 0 0 257623.8 1455686 442293.7 0 0 211614.1 259267.8 158310.4 282332.7 0 584712.6 335862.5 0 74794.4 0 0 0 0 1370932.2 0 150918.4 218479.1 0 177237 302711.7 53844.3 0 0 186959.9 158767.1 537556.7 349739 160636.4 246440.7 0 3602700.9 90805.8 2133013.7 0 0 40173.1 448048 270805.5 240598.7 160025.1 251645.5 0 31644.2 0 21351.2 146848.4 129922.2 139456.7 355304.3 250813.1 190127.6 433724.8 269635.8 0 0 0 336381.6 0 181531 0 153910.2 0 245361.4 106581.1 0 923420.3 0 72905.1 142512.6 1166499 184490.9 184422.8 55295.8 132965 393544.1 297669.8 154375.6 10194.6 95871 115377.8 305866 423439.6 0 0 0 0 550331.5 0 11660.4 0 0 0 213404.6 123898.4 0 246532.2 0 0 168389.5 0 0 210913.5 26015.5 145734.8 17960.9 163282.5 164204.7 0 510739.5 0 186263.7 76644.7 0 441833.1 25375.8 116313.3 1526668.7 113168.3 0 0 3623750.9 248743.3 351872.7 516615.2 154310.7 120523 52932.4 3306306.1 0 430875.1 93174.1 18751.5 130021.3 47936.2 0 0 812090.9 0 16005.7 0 0 0 962468.8 119605.7 261373.8 60201.9 149625.9 426225.7 28328.4 21169.4 0 24808.3 546821.9 0 0 0 0 0 1760907.8 241508.3 216405 0 43027.2 0 95649.7 58671.7 34168.8 2375062.9 126022.4 0 24182.2 178551.2 188127.4 148884.6 715082.2 358099.9 154506.7 1175899.1 171036.4 218806.6 394001.5 27445.9 0 184412.5 0 0 232620.2 385082.2 908669.1 0 679758.6 0 464011.3 0 0 0 0 344392.3 237250.2 216419.1 0 0 225506.2 0 0 0 0 0 0 0 0 605574.1 0 0 0 1164690.3 0 68416.7 214363.1 243065.6 652501.6 153408.9 487.2843_59.2 C09917;C10351 Arnebinol;Geranylbenzoquinone 2M-H;2M-H Multiple NA;NA 487.2843 59.2 4;4 487.2914_211.6 0 0 263569.9 214561.9 350326.5 47656.7 0 0 0 0 1153192.3 232137.4 0 0 0 0 0 0 2605869.2 0 0 0 370557.1 365930.2 0 134267.8 410144.1 4096334 0 956617.3 0 0 560776.9 0 893759.8 1298720.3 361642.1 0 0 0 0 0 0 238437.8 0 157343.3 0 0 285454.4 115035.2 0 0 403884 130812.6 0 0 0 0 0 0 0 827051.2 3000096.8 0 0 0 0 563339.2 0 0 1029855 0 0 0 292965.2 698749.4 0 0 0 187977.2 2410266.2 0 0 0 0 286454.5 0 0 0 72982.9 0 1500426 0 0 0 0 221928.2 66480.4 273984.6 0 0 0 1161449.7 0 117013.1 336643.6 0 0 0 0 0 311726.7 0 0 794117.7 0 1497174.5 4049311.4 0 290137 0 1579150.2 340536.8 156609.5 0 710713.2 0 569752.4 2000656.8 109922.7 123203.9 1157460.7 0 447726.4 0 3117525.3 104279.9 0 151763.1 301167.5 134981.6 0 192000.9 591998.6 744484 342643.7 261073.9 248643.3 0 346747.3 0 354078.4 0 2450449.9 0 0 0 0 238570.8 0 0 0 1206793.1 0 603422.8 0 0 94590 4446797.7 0 0 0 0 125059.5 207577.1 1404275.3 740208.7 190657.7 0 0 711513.8 0 0 0 281792.3 532362.7 273776.6 0 618316.7 682886 0 204131.9 0 0 0 0 132661.9 220246.4 0 0 335974 349254.8 0 2141160.4 306356.5 0 264351.1 284840.1 775830.1 878470.1 818569.3 347987.5 0 0 0 464969.7 0 151435.5 0 0 0 548097.1 609571.8 659241.2 377398.8 381221.2 4926914.3 426654.3 293169.4 205061.6 539010.2 348707 0 0 0 0 240198.4 705867.7 2104407.7 0 431443.4 0 449753.8 272201.3 373763.6 0 0 487.2914_211.6 - - - - - 487.2914 211.6 4 487.3278_133.4 1766669.2 1037806.7 1202242.8 1283749.2 964540.4 3307764.9 950352.5 1251999.6 1611691.7 1936011.4 1013556.6 1125469.2 879780.6 321726.1 1446601.2 809745.2 338887.3 1224103.9 1858625.5 1152602.3 1006174 1860138.8 838727.3 1108916.5 1871084.3 1301274.9 1310873.3 1535171.3 2532353.7 934849.8 402044.7 1376061.5 2854939.8 891351.5 827622.1 2384147.3 1120320.7 1814277 212218.8 1213776.4 1194856.4 1148311.5 1479669 935989.5 1811998 3860954.5 944540.2 256204.2 1093230.9 1139443.4 1195309.2 1094474.2 1239586.7 1217390.9 1024909.8 2429398.2 821298.3 830273.2 1846279.9 2169968.6 803497 1674080 2355130.7 1089809.2 783929.8 2009546.4 2951474.1 1368854.7 1980482.8 1861392.2 1529801.5 122596.9 882075.4 1607406.6 1190989.9 1201667.1 88048.1 978552.6 668884.4 440286.2 1843544.2 419786.2 956476.7 743469 980708.1 2576813.1 954556.1 792098.6 2224696.9 1432370 3420586.8 2109730.4 2598595.5 1519898.9 724191.5 645200.7 1278730.8 1071493.1 1026679.2 966027.2 1234631.3 1495158.8 1454719.7 544394 170177.9 350000.7 1485943.7 1004370.7 804187.8 624286 1377235 2113824.2 1499439.1 1356473.9 587633.5 804503.9 727772 1747412.5 1090274.5 608209.9 1993246 1987662.2 1627446.5 1527456.3 980216.6 1232931.4 1962865.3 1276083.6 321827.5 441899.6 73501.4 2087968.5 2470394 2587494.7 73127.1 1868205.3 1251021.9 0 569711.9 794872.5 2360273.6 976251.2 1991942.9 1675143.4 2709212.5 1424408.3 2028493.5 1980656 1480023.9 1491718.4 1730193.6 1381748.6 2985194.3 823846.1 2687148.7 776831.3 399320.7 1289083.5 1092961.5 1215152.7 1261731.7 1195205.9 1143803.9 922610.7 1489841.3 1407369.6 1724695.7 2280868.6 461435.9 570537.1 842188.6 1083506.5 1156309 1572431.1 1323571.1 411084.5 1435210.7 1062259.5 595426.6 1180521.5 443096.4 804630.7 2364471.8 388715.9 1524277.6 2054126.9 677492.3 1312058.9 637228.1 849184.7 1078821.7 1830305.2 4135403.3 1662459.8 693118.9 1064632.3 1882365.2 1963607 1417726.5 1205251.8 1377301.7 1405573.7 1216540.1 2825926.9 1852820.8 1453148.1 1298749 1169165.8 1771229.2 833277.9 2075167.3 2174346.8 3445960.2 362283.1 1611142.5 861253.3 2156843.2 15898.5 466207.5 1884055.5 1342349.9 1259271.1 1290444.2 1306674.5 2464403 1092979.8 87986.1 1578049.4 937043.7 551309.2 0 549120.6 546772.6 920466.4 0 760727.5 2723573 1225156.5 1045548.7 1101025.5 1191686.8 451928.1 1094638.4 1329436.9 1325279.2 1148071.7 1940236.5 487.3278_133.4 - - - - - 487.3278 133.4 4 487.3433_93.2 53806.5 0 18180.3 0 13287.7 382513.8 247895.2 206369.8 304093.5 325542.2 99526.8 257102.5 99627.3 0 51572.6 54258.6 32359.3 65356.7 60001.1 82113.8 97097.9 528396.1 68182.4 89521.3 0 7486 78077.6 24270.4 551749.1 104920.7 22114 211931.8 146652.5 65553.1 120776.2 134074.4 85010.1 0 92910 71756.2 59859.9 258469.2 79187.6 53958.2 187245.5 43864.7 0 0 43179.9 44995.1 103478 18603.3 33494.2 77745 39967.2 155729.6 90032.8 56109.8 172170.8 114040.1 197816.3 37179.5 83233.8 84791.8 22155.7 196684.7 375382.6 166686.2 156912 0 107333.4 51221.6 127887.9 725173.7 39492.2 27270.3 20839.6 250608.1 1500.8 13905.6 79703.2 0 17369.2 103717.8 191321.5 317180.2 156369.5 42471.4 21447.9 0 110083.6 95778.3 84708 451429.4 72548 0 207898.1 46020.8 19634.5 102664.4 25759.1 41095.2 33188.2 46881.4 28630.9 93486.6 47735.8 105427.1 156071 7555.3 71109.8 36440.7 41389 72979.8 59012.6 49516.6 99124.1 271313.3 150486.8 174918.6 23401.4 354164.7 19652 67750.6 275185.4 667597.7 66125.2 18829.1 50563.6 12800.2 84435.2 272848.4 165698.4 87622 68050.3 231209.8 103441.1 0 119007.9 148199.3 79242.6 62329.6 132576.6 80181.6 96951 697859 120307.5 105639.5 58110 269951.8 82222.1 78557.8 89720.4 74493.4 146803 24565.9 0 47510.5 36936.1 102419.3 92179.2 140670.4 22786.9 133107.6 111787.8 188619.1 90635.8 64890.3 64721.8 0 106667.7 675314.8 59264.3 86938 0 76838.4 48428.5 72792.3 71706.6 65434.3 126176.4 97640.7 80592.7 118651.4 78892.1 53352.9 76077.8 804500.3 98585.7 33840.2 122158.3 62758.6 95882 168908.2 81760.4 42009.1 90450.5 86900.5 142293 8531.4 58817.4 170021.2 438818.9 0 0 153115.4 13769.2 0 208676.1 279658.6 113849.5 83208.1 377239.2 53747.3 152112.6 93388.9 181792.1 0 92781.9 0 467275.2 53965.4 18340 281630.2 99734.5 18234.1 0 149314.7 120138.7 202263.5 0 150273.7 165959.8 34858.1 0 96616.8 242891.8 43234.7 0 6407.1 118367.6 182010.2 294340.7 225.5 93427.2 154274.3 40400.6 487.3433_93.2 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 487.3433 93.2 3;3;3;3 487.3461_186.6 23561.6 0 0 0 62909.6 1097810.2 1376963 361228.6 667058.3 822242.7 39532.8 693549.7 0 23571 701924 70562.7 0 681296.2 0 309167.6 599929.4 759964.5 769287.6 687295.5 335027.7 7714 0 15052.9 855268.8 505436.4 253357.7 1307322.4 1527409.8 172521.3 37064.1 578915.5 184148.5 125237.8 0 54598.9 317753.5 705276.9 1042538.5 71450.1 83347.7 759861.3 9687.7 0 284400.7 0 0 124312.4 205405.4 172578.8 143343 152036.3 227890.7 215124.2 356901.7 475345.6 190500.4 172627.7 133592.7 124673.2 258794.2 969835.3 2880880.7 255640.1 491301.2 242128.1 397822.5 134635.3 528502.9 619534.6 122687.5 127253.3 113101.9 1045512.4 222306.7 285914.6 174149.6 221202.7 156522.8 803268.2 192312.3 1824723.7 429359.5 159368.3 243576.1 150419 175670 113784.9 158940.6 672427.1 518588.9 162465.1 539265 94279.7 241534.3 170483.6 12854 3093.3 57027.9 516858.1 398194.9 25099.2 88650.7 187104.2 65565.7 468758.6 139588.4 147501.8 84005 115045.6 172764.8 84580.1 977585.8 710360.6 330331.8 1905937.7 125892.2 747028.8 31033.3 163674.1 265690.6 1018951.2 42724.6 10623.3 48664.9 849.9 98571.3 1413228.6 872013.3 67361.3 11660.9 963587.5 171617.7 0 1114555 58092.3 776119 148431.8 255664.2 88077.4 1253769.1 754429.8 85076.9 626536.5 167992.8 367361.8 347497.9 128911.4 1367641.2 175987.9 2605079.3 110059.1 130383.4 276229 228930.4 167289.3 465397.1 357903.7 140966.6 218874.6 240944.8 267675.4 865225.9 268186.5 409440.1 109900.2 158197 951133.8 267127.4 212830.2 0 81776.3 307503.6 268965.8 104715.3 102348.4 197918 289221.8 111277.3 243061.5 320777.8 209852 313217.9 855668.1 109513.4 85743.2 510269.6 92271.5 1971675.5 308371.3 453446.2 200375.8 351592.3 79683.6 122469.2 22864.9 128178.1 751232.1 2297.7 2492789.2 529956 578282.4 304042.9 76688.3 408332.4 129204 42777.5 98772.1 424718.2 259570.4 521216.2 252370.9 1099996.8 18631.9 16648.5 1254859.4 1056148.1 432547.7 356553.7 187964.3 1363225 119672.4 199750.2 116069.1 187281.7 212554.8 0 208197.2 352192.9 43245.6 0 15114.4 1059272.3 269349 92575.8 108816.2 191207.5 389405.7 283025.5 0 504984.3 124873.6 161952.7 487.3461_186.6 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 487.3461 186.6 3;3;3;3 487.3642_254 671463.2 1465233 1149359.7 1012200.6 1128027.4 1368105 987043.3 1059102.7 1115521.8 901619.6 882130.4 885075.4 826506.7 1326759.3 1041017.8 1060258.9 797851.4 810798.2 858300.9 666289 534283.6 1115351.7 982993.9 722720.4 681086.2 1104233.2 522112.5 743961.5 1036213.3 2432088.5 338200.9 2224296.5 2609220.2 1504492.5 1460857.5 876342.3 1720913.2 750918.9 851692.8 271688 1065962.3 393037.4 1785647.2 640788.2 2229390.2 1192333.2 349575 654581.3 314125 1806508.6 216578.7 492766.3 189696.9 1460116.1 625928.4 237238 464911.7 548712.1 501213.8 755217.5 417079.7 1452080.5 186907 1142360.9 1131872 3470839.6 345608.1 1400068.3 1228789.5 1312674.2 747681.1 468869.5 758129.7 1513937.8 1945227 1305725.8 382433.3 3469845.9 832421.6 169169.6 1568298.6 44928.5 1288600.6 1594056.8 179451.8 1051675.1 2891097.5 987833.9 1740623.2 1666331.2 1882162 1923029.9 1433213.8 853909.2 885636.7 864563.6 202162.4 752735.8 1725636.7 617958.4 892832.7 1624960.9 1146620.6 466488.6 578386.5 1916654.3 652417.9 390665.1 1009787.9 746286.5 1022995 1151947.7 1729649.4 194824.2 2333605.2 214369.8 901191.9 944057.1 788501.5 2433058.5 320933.4 1647506.4 508941.5 587642.7 1093251.2 1071906.4 756953.7 1271317.5 4896075.1 815946 795313.2 1355947 1388855.6 1224608.3 788897.8 1651243.3 1584130.4 0 544313 1391716 278473.1 285585.9 1160035.7 691686.2 256865.7 1516913.7 790059.7 249926.3 980077 1191142.9 2301859.3 2151759.8 441755.7 387224.2 922276.1 394817 82988.4 1538884.6 1822065.2 459971.4 2316599 709834.7 340253.5 2312029.6 189320.4 809022.5 1380876.5 141089.7 194313.3 1077170.1 87235.5 898760.6 199668 1041962.1 1920729.2 115755.3 540733.8 1711583.3 13036.7 1495139.4 1180220.8 651291.1 1109405.8 760539.7 2613496.5 1968847.5 422815 1208167.1 466945.3 780721.9 648792.3 170793.8 2169926.2 2487963.6 477118.1 2432351.6 1651318.6 1207677.2 1286316 108225.7 1368953.2 357020.4 2195904 14394.3 1710057 0 0 424700.5 1142058.4 933854.5 1889531.3 0 803695.1 45834.2 2246684.4 590482.1 980713.3 1647905.8 1078986.9 2943733.8 0 539736 388415.4 1525009.4 808907 1712043.1 547260.6 717862 1220139.5 315603.2 1282421.6 1352667.1 2256727.8 381874.3 0 0 1979964.8 1342020.7 0 1516375 2074394 818752.7 43425.4 2363755.5 625866.6 406249.3 749944.7 487.3642_254 - - - - - 487.3642 254 4 487.4935_19 921169.1 39751.3 883379.8 36797 608184.1 849336.9 88523.1 127031.7 1707250.8 532395.5 757268.6 156085.1 164225.5 147193.9 354144.8 227349.2 601204 180856.6 118681.3 275451.8 221492.3 90650.7 268764.1 128991.7 182613.2 2353099 1596163.1 104979.1 166772.6 162135.6 114523.1 148997.9 169602.7 180334.3 219490.4 156099.4 369020.3 122296.8 515504.9 166516.9 153755.3 125742.5 124532.7 123407.6 143080.7 258573.7 156555.7 113872.6 128483.4 142675.3 347900.7 0 0 0 219264.9 200480.4 233100.1 290203.9 260630.1 214842.2 311290.6 1056889.8 227115.1 110164 323907.4 232959.1 305678.2 318711.5 325636.3 222430.1 212111.5 264635.9 268341.9 220539.7 0 0 302067.3 273075.7 240967.7 2967981.4 219659.9 256200.3 194597.2 258665.1 280982.9 385869.2 250363.7 241331.4 197147.1 233499.1 219624.5 421996 258402.5 211593.1 242094.4 249765.5 137190.9 227485.8 0 0 0 105456 95575.7 174645 242033.1 190670.2 233351.5 230161.4 257299.8 200364.5 527991.2 203215.3 2001981.1 156380 2005725.5 246344.7 275320.8 247126.1 216796.1 189203.6 213792.3 299553 213636.5 139662 237473.5 211542.2 1937032.8 199424.2 209770.6 237692.5 190988.9 226129.9 240434.7 239703.4 181016.1 208056 207770.6 0 235732.6 182334.4 238087.8 128653.4 228592.2 373509.9 242702.4 232883.3 0 0 0 0 323521.9 70923.8 234881.6 293194.2 525576.1 73964.4 826958.8 24421.7 130361.5 401604.5 766912.8 1788672 219289.7 335184.6 555085.6 362660.4 287595.5 328555.2 495897.8 448522.3 254637.3 420978.7 426319.1 149058.9 947.6 409029 392259.6 203278.3 270566.8 378553.6 186897.8 164401 352446 380401.4 334685 243114.8 481016.2 308492.5 216166.2 540484.4 219879 445346.3 240710.1 231384.3 580889.1 282341 0 0 150177.3 0 0 0 370579.3 442667.5 331192.7 254236.7 297693 217201.4 378347.2 431072.4 236107.3 262494.2 402875.3 339494 367078.5 316906.7 181330.9 317681.8 282168.4 748062.7 296835.1 246519.5 0 0 1450616.8 351421.2 2118961.2 332327 278806.5 365139.1 317420.7 200724.5 281605.1 185420.8 0 317437.3 226863.4 181792.1 242176.8 373786.3 297497.1 85186.9 44943.2 567213.5 49197.7 0 224530.9 487.4935_19 - - - - - 487.4935 19 4 487.6979_22.3 1226563.2 0 0 6117207.7 809169.4 6636881.9 612091.6 0 1213295 691074.7 1677935.9 2061820.3 727234 0 702382.4 4823092.1 2837843.2 1134417 1094378.3 1889041.9 1668192.7 5512815.1 807181.2 5794856.3 1126167.6 0 0 0 614020.9 1725322.4 3411332.7 1048679.1 2484796.5 1808242.1 0 7363664.1 4371050.5 1420640.7 4995463.8 6419020.4 1784118.6 1514065.1 880488.3 1067243.6 0 915662.3 7232446.7 523633.2 0 0 0 0 0 0 775539 2210406.2 1189393.4 684778.7 3115174.5 0 2658528 164772.8 1907099.4 1503012.1 203015.7 1926155.6 611717.5 1307396.3 2054811.4 1130836.5 3943019.5 4776591.8 3174209.4 1237506.7 0 0 1109694.6 2575625.8 591273.9 4233424.4 5996931.1 1994578.7 2506477.3 3592105.6 3065809 0 636855.6 2213456.9 0 954608.4 7543657.5 6560038.4 0 2141163.7 2770639.4 1314303.5 9358683.5 0 0 0 0 0 0 2306707.2 1427254.2 1241851.1 0 6689457.3 3874428.6 811752.5 1932368.9 6286372.3 3459817.9 8544016.7 0 1711189.8 2680574.1 507460.4 843041.4 1345494.3 610668 2025096.6 3487317.2 0 1848407.8 0 1737699.3 7639970.6 1302412.5 603052 5895982.7 1088198.9 1121034.4 715548.6 2965165.2 609603.6 7159222.9 0 1511156.1 634137 2342525.7 1296830 4061880.6 3127440.4 1461847.6 1254920 0 0 0 0 0 0 0 1923333.8 2869153 2406184 1980607 0 541804.8 1812468.7 0 1554407.6 1918704.7 3581294.6 3219221 3693220.8 1071460.7 9896452.2 2149244.4 2800633.2 2346530.9 1989735.8 1224043.5 0 0 631192.9 2580257.3 0 1866835.4 3106561.2 0 2303247.9 3379916.2 1017661.3 553478.2 1102097.5 0 2209274.9 0 0 0 1616909.3 0 0 0 7572939.3 0 0 0 0 0 0 0 0 2733981.2 0 5716343.7 1356833 686145.4 1711258.4 3539650.9 3767368.3 484364.2 0 0 4478648.3 2379724.7 3171291.1 237524.9 550106.9 0 2703006.5 0 0 0 0 2946020.4 9201774 1330632.5 0 0 0 0 0 0 0 0 954309.4 0 0 0 963831.9 0 0 0 0 0 487.6979_22.3 - - - - - 487.6979 22.3 4 487.7614_26.2 0 0 0 0 295157.7 0 371753.8 342328.5 0 0 2167857 383389.2 2112459.7 1019392.9 394564.6 407824.4 1233300.3 442119.5 1403589.6 2646597.8 0 0 0 400663.8 1595455.1 0 0 0 0 1553899.1 1117192 0 523050.1 2375588.6 0 322703.2 0 1456195.6 447575.9 346043.5 0 0 881551.2 0 345071.7 0 0 0 0 0 0 0 0 0 0 1968264 1095956.2 1089170.7 2066648.8 0 1408570.9 0 0 922996.4 108374.3 0 1499788.2 0 0 0 22232.7 0 1919998 0 0 0 0 722797.3 0 0 0 0 1967847.9 0 0 0 0 0 0 0 0 0 599036 0 0 0 0 0 0 0 0 0 0 0 1012919.3 169135.5 1328111.5 0 0 278567.5 544020.9 0 176669 0 3071031.7 1758177.6 1476456.2 0 169907.8 479407.4 946234.3 155259.3 0 0 0 1766090.8 0 0 552809.9 0 0 0 0 682279.1 0 0 0 0 1756575.9 0 0 0 0 0 0 2137180.4 0 0 0 0 0 0 1325144.4 0 0 0 0 0 0 0 0 0 0 1771592.8 0 0 0 2992.2 1168973.6 2108071.9 0 0 0 0 0 0 0 0 0 0 2720475.9 0 0 696892.4 0 0 1311771.1 594851.2 46888.7 0 735811.4 904369.4 53783.8 748403.5 2028621.4 189528.1 0 0 0 0 158762.4 0 2159403 1138808.8 1303125.2 159209.6 0 0 0 1631214.5 0 888451.1 1193429.4 7509.7 62409.2 874153.5 0 0 397245.1 1060772.3 2258546.2 0 0 139820.5 1858403.9 1207643.2 86339.5 0 363318.6 2280280.5 1511039.1 67849.7 451985.2 1664755 0 1410023.2 2692863.8 0 0 1781658.4 1116722.6 0 85071.9 0 0 0 1808463.6 487.7614_26.2 - - - - - 487.7614 26.2 4 487.7663_29.1 4276129.2 4606627.3 2774344.2 2295163.2 2343265 2325907.5 2590229.4 2784307.8 4082468.8 3221332.3 4389428.6 3728814.1 4022348.1 3761832.1 3665176.2 5000909.4 3009822 3147112.7 4466330.8 3610127.6 4127289.7 3076848.8 3647814.6 4022584.5 4553879.2 1278943 3304206.5 4356740.1 2463438.3 4027745.1 3726898.4 2972209 4317207.3 3823990 5290164.9 3320127.6 4155853.8 4164186.7 3509192.9 4255425.6 4365301.8 3493854.5 4008118.5 2538797.9 3689589.4 2765650.1 4369247.4 2601193.6 3641820.8 4367439.8 765992 882041.4 1812644 221772.1 3677409.7 3557560.8 3382627 4178526.2 4089035.2 3634679.9 2644486.6 3903467.9 3416983.4 3939470.4 2796094.6 4616652 3196685.7 3375469.9 3019307.8 3679114.5 3538927.1 2961861 3387265.5 4062078.4 2793682.6 3129983.9 3504763.8 3292406.4 3572968.4 4491183.3 4486555.5 3636246.8 2825748 4395891.6 3317454.2 3536655.4 3730342.3 4373150.1 3699299.6 3039584.2 3838990.3 3952234.3 3504163.2 4775648 3674250.7 3209681.4 3140325.4 5031531.5 5221183.6 5359449.4 1681386.6 4277715.2 4287960.2 3203101.2 2955511.4 3014991.5 3208808.5 3414001.7 2910305.6 3824054 4094084.5 3889409.4 3764507.2 3090075.3 3012580.1 3257248.8 3920558 3224921.5 3138699.8 3569626.6 3126068 3440125.3 3540953.2 6170869.8 3819773.3 3810725.8 2507583.6 3632909 3242939 2827340.9 3601479 3408397.5 3731286.7 3875617.7 3093531.5 3610036.3 3864713 1345823 3395857.9 3430714.7 3663841.7 3667743.2 3021654.3 3307025.6 4145933.7 5130809.8 7338702.2 5383032.2 2747024.7 2441774.6 5457272.9 5136023.1 2451755.8 3369429.6 4221672.1 3193628.9 3451409.2 2973000.7 3248087.9 2703753.7 3178035.2 3230473.5 3140279.1 4033290.8 4318383.7 3147947.1 3509054.7 3472454.6 4070285.4 3445660.1 3015317.5 4285936 3669648.3 4977021.7 6743047.8 3609430.4 4008739.7 4284613.5 3516140.7 3953171.6 3677658.6 3201626.9 3039791.8 3649301.8 2324513 3569880 4887604.8 2973094.9 3876321.3 3718170 3518633.8 3975345.1 4261428.4 3102394.7 3818646.2 4007274.8 1272226.4 1207461.9 2725375.1 4243180.5 1878591.2 4266828.7 3586752.9 3969325.2 3015519.7 4021480.7 3288218 3191910.4 3260722.4 3224098.5 2638629.5 3864397.5 2329522.5 3784988.4 3384791.2 4455505.9 3513424.1 3336747 3099027 3396276.3 4075790.1 3862944.1 5200020.6 1492998.8 4241952.1 3633296.8 4087587.7 4022260.4 3848129.1 3295406.9 4539170 2619502.6 4210515.9 4497830.1 2295355.1 4414670.6 4463950.7 4536753.5 4715272.6 4471442.3 4600035 4623033.5 4636399.1 1209666.9 1166078.1 3018105 4688362.7 487.7663_29.1 - - - - - 487.7663 29.1 4 487.85_143.1 0 0 0 0 94848.7 113221.1 0 104226.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193661.7 0 0 106444.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151624 0 0 0 161349.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74665.8 0 0 0 0 0 0 0 82360.3 0 38438.4 0 0 0 0 0 206444.4 0 0 0 0 0 86354.6 0 0 50136.8 0 0 131622.7 115619.7 0 0 0 0 0 213816.7 0 0 0 0 18877.8 0 0 46784.7 0 408771.7 0 281414.8 0 0 85506.6 0 0 0 0 0 0 150733 0 26262.9 8900.7 382647.5 0 324919 309227.3 41714.8 0 0 0 0 0 0 0 0 285904.4 0 0 0 0 0 0 33729.1 20996.9 0 0 0 0 0 0 0 83517.3 0 129124.6 0 0 0 0 0 160189.9 0 232879.7 0 0 0 0 105593.6 0 0 0 0 164353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110173.2 0 0 535305.1 0 0 83538.4 0 222288.8 0 0 67711.6 0 0 51909.6 0 487.85_143.1 C16157 Undecaprenyl phosphate alpha-L-Ara4N;4-Amino-4-deoxy-alpha-L-arabinopyranosyl ditransoctacis-undecaprenyl phosphate M-2H Unique NA 487.85 143.1 4 488.1101_40.7 147966 0 0 0 1255198.2 436265 961851.4 687564.5 1734512.4 974248.3 1914611.7 1328263.1 846915.5 1719155 1473151.8 1027816.4 1010654.3 1653220.1 1679487.2 1159433.8 915588.3 1726011.3 670496.5 1854988.5 404119.5 0 0 1063891.1 1822777 2166672.1 1530135.1 626969.6 814472.3 608424.8 2134940 682131.5 1443760 200363.6 3033442.2 1107507.2 1054695.7 1751921 1248293.1 1083320.4 1274539.1 1015193.7 1925586.4 2436914.4 0 0 0 0 0 0 1622931.2 482694 1387090.8 1419477.3 1308297.9 1455184.3 1812365.6 2000805.2 493242.5 1892760.1 2037903.3 1076557.3 1883764.1 942648.7 1700033.6 512569.8 1544591.5 1347271.4 1946024.2 489461 0 0 930431.4 1347963.2 1108655.3 1057811.9 2897615.2 1041383.8 510743 637353.6 1049253.4 1938566.1 1142312.6 661658.5 1610026.7 275330.3 1769989.4 2550055.1 1207779.1 317031.5 707305.5 904646.2 600997.4 0 0 0 0 0 0 1104718.2 1911950.5 1724947 1063004.8 757793.1 835148.5 1923211 715417.2 2453405.3 718691.8 1048305.8 2980289.3 654944.4 1491482.2 800220.7 712558.7 831643.1 719356.8 1484126.2 1115914.6 0 759419.4 663389 926801.2 782846.3 2059906.2 1345325.4 1943295.9 1710023.7 1673764.8 2943618.2 1629454.5 1467432.7 981019.1 0 781786.7 956250.1 1928803.1 724406.2 748049.3 1272760.7 1977305 593621.5 0 0 0 0 2596417.8 2706430.1 41671.7 400163.4 1052563.4 754777.5 710951.7 1212182.9 445898.7 751554.4 1613847.6 1898474.3 87784.9 599024.2 1539691.9 2093140.7 500342.5 1796594.5 1111766.8 1296548.6 625618 1229268.9 1627619.2 0 0 1457476.7 324763.2 1116290.3 1021805.9 1908997.7 1296560.9 1195645.9 1755851.7 1605470.7 1343594.3 1408840.9 1433963.6 1247867.3 1226601.2 1267477.3 1658851.1 1286410 1326763.9 2091633.1 1190187.6 1724342.8 0 0 0 0 0 0 332315.7 2124296.3 1795198.2 553587.6 1558791.5 1034015.8 957477.1 722166.3 1553805 1512300.7 974713.6 1435632.7 272311.6 1448430.4 1589416.7 2206815 643102.9 1864159.4 2220584 1457607.6 0 0 1931453.4 2265125.3 2314931.7 169068.8 809439 1460828.9 1986011.8 1219313.2 621750.6 609371.7 591217.7 1261428.5 1000282.8 2384700.2 982056.1 961460.2 823932.2 1420395.2 1636005 0 0 0 410512.2 488.1101_40.7 C17272 Glucoarabin;9-Methylsulfinylnonyl glucosinolate M-H2O-H Unique NA 488.1101 40.7 4 488.1917_37.9 90609.7 0 3693094.6 0 487022.5 502365.5 796727.7 669144.3 99248.9 0 0 0 556122.2 102929.3 646279.7 288203.7 0 888687.7 1568021.2 316377.6 321765.7 2022850 969170.7 0 148923.7 0 0 1037219.4 1194585.2 0 0 1483660.1 755049.8 136991.6 228370.1 853766 0 48931.9 737138.3 543757.5 715629.2 344820 588305 277966.1 0 635412.5 0 215589.2 1113517.8 0 0 0 0 1222053.7 616099.6 3479151.2 0 180579.8 313725 0 345784 687513.5 2738801.6 799205.9 543257.3 944866.9 180882.6 1010201 420351 200494.3 887547 0 453357.4 1204509.3 0 0 0 0 436363.1 165940.3 0 0 594016.5 403446.1 202513.6 209121 0 317169.9 1147939.7 180484.2 1092577.3 0 689722.7 715987 467972.6 0 223059.2 0 0 0 0 0 916261 74726.8 0 0 0 0 0 161218.2 400320 955772.5 453319.2 176477.6 0 887189.2 556622.9 371431.1 0 321509.5 56113.2 849047.3 272027.9 0 65081.3 2421052.5 931141.2 92862.7 0 92414.6 24223.7 1832028.1 391140 1039574.9 1005005.3 2238811 0 0 26116.5 0 117295.6 1519582.6 0 552496.8 0 1335285.6 1495898.8 0 0 1629802.6 128890.8 0 1435798 0 97892 338194.8 397975.6 331765.3 1022979.9 710718.4 2298265.2 1408643.4 32705.1 411259.9 225933.6 2835736.1 0 519219.8 0 346113.3 257032.9 6185.3 1682138 148411.7 0 110179.8 251723.5 979618.2 1328869.4 1566359.9 0 1419410.5 0 305759.2 0 810496.1 728469.4 0 987047.8 613520.8 798897.3 492581.8 1851048.8 0 673476.3 1163607.9 887267.2 631666.8 1093309.2 0 0 0 0 0 1625680 0 475558.2 637163.7 444146.8 0 0 0 0 99481.6 897743.3 0 937039.6 0 0 1897600.3 0 801595.5 0 0 0 1595999.8 0 805121.5 470122.8 484153.1 0 1176898.7 0 132335.7 0 0 0 1426769 0 103933.6 1139298.1 744874.5 0 0 0 0 410515.3 488.1917_37.9 - - - - - 488.1917 37.9 4 488.2373_179.3 0 0 20523.7 97686.8 0 96343.9 302781.7 0 0 221984 117301.7 95729.2 69987.7 93078.5 36646.7 24215.8 409096.6 112513.6 127262.6 78745.3 83896.7 0 118105.8 44042.1 114878.3 0 0 43911.5 56182.5 76979.6 125558 96821.6 0 265671 126025.9 165460.5 216282.8 79131.8 0 0 73367.1 136112.5 31122 118521.8 149378.6 74208.2 125021.1 86448.5 0 0 180932.8 0 0 0 121521.4 0 340395 41610.1 65114.5 101245 0 0 0 101406.3 76772.4 0 75753.2 101065.5 95073.7 108648 0 60913.4 103073.4 0 374596.4 0 32520.3 0 244075.1 21627.5 96090.7 91883.1 0 76728.8 99718.8 84889.1 107758.7 0 122757.5 74052.9 0 79759.5 0 0 0 194636.9 179422.9 0 119071 0 0 0 0 56255.9 96128.5 0 247091 163328.8 59433.4 336042.9 93241.2 108130.1 0 107575.6 261026 0 128874.4 85331.5 118207.2 36882.9 193819.8 152074.9 0 21592.2 115764.1 259010.2 0 135658.2 50783.9 74593.2 56900.9 0 0 44947 40644.7 0 0 0 0 0 108645.8 0 61922.2 0 102302.8 0 0 0 0 229223.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92554.5 0 0 0 0 124737.9 0 0 0 0 66637.1 0 189350.8 0 0 0 107161.9 0 42962.7 0 0 134284.6 0 0 0 0 78294.1 0 0 0 0 0 94397.5 77392.4 0 0 55396.7 287469.2 0 0 0 76860.1 0 0 44486 332313.8 166693.4 111542.2 0 231347.1 0 0 84242.6 0 105819.9 0 0 0 43863.5 0 137349.2 0 0 0 0 0 0 103347.4 0 0 0 0 0 0 0 0 62600.1 0 0 59299.4 81609.5 488.2373_179.3 - - - - - 488.2373 179.3 4 488.2768_126.1 320660.6 203913.3 185875.3 217818.6 0 108188.9 42298.3 148112.5 96204.1 0 0 126221.5 0 0 33746.1 0 0 0 289534.1 76143.2 0 43045 21650.3 519485.5 0 123605.7 162184 130546 104421.1 0 0 171919.9 43371.7 0 15611 13601.6 76283.9 0 0 29981.6 33867 67055.7 148347 53390.7 222236 269793.2 66126.7 0 150771.1 128224.3 131256.5 80311 26527 98054.4 542529.8 0 10439.4 1414.9 0 96655.2 0 285177.8 25031 470709.9 0 41567.1 250121.8 32765.3 0 0 570924.6 83312.3 0 0 57871.5 88818 415759.6 0 93222 0 0 41013.1 0 0 20701.5 420888.7 12536.5 0 838047.9 0 250888.3 0 96994 0 0 0 81429.5 0 21031.9 41201.8 59767.9 65980.8 75915.7 28919.7 0 190664.7 78320.8 0 0 154869.9 0 571759.2 0 32319 0 0 64798.9 18233.8 0 109945.5 133130.5 10804.2 0 46454 0 0 69410.2 44036.5 0 119766.3 0 22043.2 0 892260.9 0 34529.9 143146.9 0 172171.9 0 0 0 106330.7 0 0 35025.6 153325.5 78849.2 65258.2 136393.3 57304.1 0 344557.2 0 53390.2 45486.9 0 23300.9 57661.6 0 0 0 38105.9 0 99115 0 0 211737 125332.6 177332.2 0 0 0 56179.3 0 0 76681.9 0 0 0 0 0 0 13766.5 299219.9 82561.9 0 0 1472.7 0 127919.9 37676.9 826200.2 576776.2 0 26190.8 152121.7 138474.1 83521.9 75333.2 58139 58677.2 31542.1 33356.8 95684.1 32938.6 222444.2 116699.3 0 227589.6 143090.4 135004.5 1121749.8 0 38162.9 37449.7 23093.8 95722.6 0 208562.4 0 287523 70838.6 70175.3 0 516198.7 0 49237.8 0 29007.2 54002.5 0 0 50624 0 0 48284.1 538896.2 70278.3 41747.7 40069.9 0 0 45080.5 54032.2 60685.4 53535.5 488.2768_126.1 C13358 Hydrocortisone butyrate propionate;Hydrocortisone buteprate;Hydrocortisone probutate M_[-0] Unique NA 488.2768 126.1 2 488.3149_223.2 78174.8 913404.8 687547.9 524602.1 0 373154.5 22594.1 0 601124.6 0 557085.4 0 0 0 0 244882.4 0 0 137833.1 107123.9 22147.9 356858.9 0 297710.8 0 593524.8 513817.3 55537.1 510070.6 386993.3 0 0 422917.6 0 245363.4 292859.4 381063.4 0 0 0 0 0 0 232818.4 0 0 271506.1 0 338570.6 434586.9 1006395.2 649674.6 333564.3 317171.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276713.1 333043.7 0 1006329.8 0 0 327828 0 0 0 0 0 0 0 0 0 0 277229.5 0 0 0 0 0 308726.3 224011.4 550403.5 408368.8 256239.4 227899.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760196.5 0 0 0 325307.1 0 1140981.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156724.7 531542.3 297550.6 479608.1 440046.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154662.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138468.2 807799.2 254362.4 305912.5 0 340247.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156256.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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667153 728884.7 712497.5 720412.2 664307.8 674790 673845.2 668584.4 683462.8 749476.9 488.8939_196.8 C10917 7-NN-Dimethylamino-12345-pentathiocyclooctane;PTCA 2M-H Unique NA 488.8939 196.8 4 489.1031_40.9 0 0 0 0 0 171906.4 0 0 0 0 0 0 0 0 297730.7 0 0 0 404973 0 405314 0 0 653291.5 0 0 0 0 0 574668 271694.9 0 0 0 0 165608.7 0 0 0 0 0 0 209563.9 0 513046.6 407826.7 0 1022521 0 0 0 0 0 0 0 0 0 0 0 310594.4 351794.5 0 0 467281.4 0 324499.1 573369.7 0 447013.8 0 0 344883.1 558469.4 0 0 0 283650.5 0 228615 207956 1160173.4 0 0 139522.9 0 0 0 0 0 0 0 739232.9 406127.9 0 0 199960.2 0 0 0 0 0 0 0 0 793966.7 0 0 128780.4 0 519241.8 0 0 159567.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592251.3 0 456675.5 0 0 851702.7 0 0 0 212450.4 513229.7 0 209898.5 0 636465.7 154518.4 0 0 0 0 0 0 0 0 0 0 0 0 0 128645.7 0 539227.3 0 0 0 0 0 0 0 264715.5 0 0 639967.8 0 0 0 0 0 0 0 0 696429.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723370.8 0 0 0 0 0 0 0 220684 0 0 0 0 0 0 0 0 818405 293790.4 0 0 0 324046.1 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2231690.4 2732544.1 2799774.1 1168506.4 3001907.2 976189.9 1728714.6 724665.1 1293181.7 2431132.3 1897130 898879.7 1665659.4 0 2246341 1860700 921170.4 1190355 1962132.9 1598093.4 6105105.1 1770805.6 1073770.3 3633298.7 5733056.9 1594696.7 1826261.3 0 2490893.3 0 2201802.6 1093359.2 2024317.4 998054.2 2393215.2 1641977.5 0 0 0 0 0 0 3353542.8 796511.5 812495.2 863707 1956704.1 3554582 2246863.7 1649556.4 4347070.2 2773664.5 1456461.2 1227313.4 1277046.1 2564915 564936 848644.9 1596555.3 2347965.8 1224739.1 2006398.2 4717429.5 0 0 688709.4 1623776.9 2239972.8 1145611.4 1856937.5 1551460.9 1557172.6 1055965.7 415783.9 2343673.2 1485663.1 2455782.1 2118089.5 1388916.2 1508307.4 2097778 1439371.8 6809519.5 3636829.1 2465893.6 1835677.8 0 0 0 0 0 0 0 1997379.9 1423628.5 0 1510411.7 2449179.6 1461363.3 2300356.6 2073809.2 2028425.3 1420302.2 2013656.4 779053.6 1980491.2 2109573.8 6159935.3 1493173.3 1692302.9 3596730.4 1755102.5 0 0 2204077 1816114.1 3201455.6 937867.6 918675.8 3085832.8 5395992 2420971.2 1381863.5 559065.8 0 1463169.4 1250828.2 1879386.3 3442724.4 2402676.4 394195.9 2061181.8 3166348.2 0 0 0 278752.4 489.1222_43.5 - - - - - 489.1222 43.5 4 489.2128_180.9 0 119097.2 298563.8 199644.1 0 0 324316 238199.8 250532.5 66097.1 639799.8 60258.1 181316.3 280811.1 279202.4 260251.7 198365.5 474311.1 323465.9 362224.9 197237.3 0 267988.2 277088.3 507354.6 219382.7 500109 280951.3 256527.7 549275.3 432812.5 252588.1 323221.8 133543.2 549498 264230.2 444566.2 278180.1 104758.5 476119.7 312166.3 72267.7 261486.5 557217.7 146012 291223.7 188809.9 0 318479.2 382871.4 0 0 270675.5 481523.2 250219.2 249241 118716.8 326648.3 239332.1 204963.7 236029.7 521524.5 0 174179.4 310947.6 361563.4 213234.5 168300.6 253881.1 492957.9 569458 359191.6 140030.1 235390.4 257413.8 359649.8 0 199073.8 323776.9 0 265268.3 457691.4 301467.9 115165.9 0 0 190621.9 0 294289 705566.8 388405 182475.7 455298.5 49525.9 152860.3 182886 271809.5 386888.6 527607.1 306628.4 0 339578.9 405469.2 356834.4 122796.8 87973 0 364653.3 0 198480.3 0 508403.5 209878.6 770743.3 0 239792.9 0 328889 0 174216.4 340561.9 339833.1 92849.3 424475.4 154145.1 372916.1 318062.1 241358.6 0 170258.6 0 196835.1 337119.9 290388.1 143897.6 358093.6 218774.2 0 527890.2 390000.5 291938.5 169763.9 289647.5 207117.8 196555.7 217194.6 376917.7 552919.8 0 0 311558.4 0 539097 267755.9 0 475851.5 123912.2 771690.4 0 214062.1 328355.6 0 166841.8 254016.9 243426.5 207245.9 0 0 313620.3 388403.6 176573.3 45999.9 157776 287181.1 317160 240446.1 177964.8 192267.3 212886.8 387601.4 277345.4 0 285222.4 0 370699.2 199473.2 251567.3 349993.3 389525.8 0 0 437673.9 129887.8 0 296676 0 432434.6 526992 0 0 540140.4 385369.8 0 232910.7 150073.5 0 622432.1 195220.4 0 0 380833.8 111139.5 131792.1 521789.2 146105.8 0 0 0 393405 159731.5 0 0 454858.7 421062 355874.2 183042.9 264649.5 0 196814.2 403162.1 0 395118.5 0 0 0 268075.6 0 0 125341.4 249428.1 0 0 202738.1 208903.5 270161.4 0 0 489.2128_180.9 C04251;C19867 Deoxylimononic acid D-ring-lactone;beta-D-Glucosyl crocetin M-H;M-H Multiple NA;NA 489.2128 180.9 3;3 489.249_164 0 0 180270.7 279755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375890 223814.2 0 0 463011.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292490.5 137973 0 0 168743.4 232537.6 0 0 299945.1 365671.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339835.9 186364.8 0 0 0 0 1451864.4 0 0 0 200159.8 0 153169.9 0 0 0 0 1168603.6 0 0 0 0 0 165690.4 115430.3 0 0 255512.6 203226.6 0 404214.1 683718.5 0 0 0 0 0 554319.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688687.2 0 0 0 0 0 0 0 0 0 0 0 0 39660 26245.4 0 0 197265.1 171151 0 0 0 0 0 0 0 0 0 0 294359.6 0 0 0 0 0 0 0 0 0 0 161890.6 173967.3 0 0 0 0 0 0 0 0 0 0 0 689053.7 0 0 0 0 0 298844.3 0 0 0 338732.3 266947.5 0 0 521111.6 70903 0 0 0 0 0 0 0 0 514724.5 106585.1 0 0 0 0 0 0 0 0 0 0 424727.6 555527.9 438742.9 0 0 0 0 0 252951 0 0 0 0 0 0 0 0 0 270872.2 0 0 93559.2 4478 0 0 489.249_164 C18214 Jamaicamide C M-H Unique NA 489.249 164 3 489.2709_189.5 0 0 0 0 0 228616.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241895.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86587.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285892.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51863.2 56090 0 0 0 0 0 0 368734.3 0 0 0 0 0 64228.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37241.6 0 0 0 43484.6 0 314560.4 0 0 221092.6 0 0 0 0 0 0 0 0 117809.3 0 257501.1 0 0 68129.4 0 0 280563.9 153288.6 0 27416.8 21452.2 0 0 0 0 0 0 0 0 0 0 0 0 0 210600.7 0 47484.4 0 72503.7 0 0 0 0 108495 0 0 302558.6 0 0 116236.3 0 0 0 0 0 0 0 0 0 0 0 0 0 240822.2 0 48378.2 0 336248.6 0 0 0 0 0 0 0 76158.2 0 0 51470 0 0 0 0 0 0 147946.4 0 0 0 92245.1 0 159037.1 0 0 0 73395.3 43292.3 0 0 0 0 350440.8 0 0 0 190473.7 0 0 0 0 0 0 112594.2 108208.9 265778 0 0 241224.2 0 0 61827.7 0 0 0 0 192342.2 26269 489.2709_189.5 - - - - - 489.2709 189.5 4 489.2776_191.7 4703260.5 4384743.4 3626230.9 3595903.9 5366127.7 5190378 4498460.8 4306309.1 5329399.2 6707734 5664344.9 4812869.7 6888222.3 5576281.6 6307881.9 4312304 6923322.6 5552117.4 5699433 5959007.6 6526898 4981606.4 4656277.6 6106517.3 9968130.5 6089773.6 5518711 7001098.2 5088434.2 6546850.8 6826478.6 5449152.9 6288999.4 5405334 8258383.6 6640839.2 5957672.1 9524223.7 4715280.5 8635255.9 7232042.4 7580325 9029173.8 7546032 6170841.9 7268743.8 6945026.1 6282539.9 6861764.5 7185859.5 7132648.9 5831611.1 3732287.2 3366339.1 5521469 6149777.7 3866563.1 4633088 6929866.8 5307532.9 5677649.1 7274725.3 5362436.3 4183951.1 4896280.6 7618426 6464857.8 5351016.8 7097110.7 7452982 6764367.2 6040964.9 5398233 5947863.3 4631205.6 4767816.7 7759759 6878429.6 6639169.9 6221924.5 5989598.7 6273939.6 8398575.9 5096411.1 5261670.6 6084623.8 4969228.2 6870997.9 8099935.5 5631922.4 8736067.8 6230510.9 8100170.9 8418432 8949216.4 9157568.6 7692709.9 7768301.4 7570079 7547657.9 6238116.3 5477181.4 5631516.7 6161804.5 6334515.5 6237293.1 6525269.4 6355703.4 6473544.1 6838563.4 6251230.3 6366553.2 6292401.1 6781977.1 6562855.2 6430759.1 6515750.6 6656101.3 6897246.4 6436208.2 6427139.3 7055951.2 6079487.5 5701575.3 6457938.7 5802484.5 9518501.6 6287022.2 7184335.8 7740767 7505508.7 7368701.6 9348881.8 7536892.6 8276103 8054989 7512070.7 4285264 8011347.5 8370848 8905421.8 8280793.7 9245715.7 8072655.7 10342574.4 7966698.1 7835864.9 7394185.7 2729948 6180603.2 5666950.6 6652803.3 5352767.8 4549243.1 10529956.9 6092435.7 5883546.3 7224722.1 5805379.7 7810188.9 6304746.8 6004484.2 5026749.8 6485629.5 6187088.2 11410178.9 5023449.9 7451992.9 6296411.7 5673069 6621424.4 5365936.8 5997143.6 5560092.8 6920326.7 6131880.7 5370115.2 5220760.3 5270868.9 4535773 6428822.9 4913825.3 5922780.8 5306088.3 5625674.3 4975556.8 6583174.2 5039068.8 6050430.1 5057097.7 5441444.7 6854151.1 6846103.4 5956389.2 5199590.3 5726650.6 9266756.5 9667235.5 4429020.9 6207331.8 4989927 5104088.9 7847829.5 5688319.5 5097515.6 6404597.4 5653699.8 7468067.9 6466944.1 6123432.1 7210771.5 5324952 5176406.8 6763640.8 6209832.1 3980374.3 6981268.8 6503856.4 5663171.9 5501366.1 5383456.8 5793166 4772980.2 4868216.7 7163104.4 4508516.8 5058190.5 6245429.9 5959804.2 5295901.9 5399849.3 7805587.1 7306419.5 7605319 0 6001701.7 6923880.9 7312991.3 7635568.8 6817437 8171591.4 7436612.8 5350444.6 8341259.4 8162892.1 5171661.1 3910983.1 489.2776_191.7 C10848;C11381 Tropacocaine;Benzoyltropein;Benzoyltropine 2M-H;2M-H Multiple NA;NA 489.2776 191.7 4;4 489.3213_188.5 1029445.8 1248353.1 1100712.2 1239359.4 1389126.4 1848318.4 1766571.7 1584401.4 2574433.8 2237506 998756.5 1218681.5 1505453 1275734 1715863.8 2832806.1 1505755.7 1929094.7 1633664.3 1418925.6 1284377.7 2205963 1706712.2 931921.9 1251920.1 1428517.7 1128706.6 1143221.2 2064864.7 837076.4 1694895.7 1728336.6 1604195.3 733103.8 4704123.9 1168456.3 1375354.5 1071203.2 2494586.9 1930458.5 1451274.1 1391036.2 2065734.9 2662140.2 3106489.1 3075501.3 4522583.4 2679584.8 1413301.4 1275101.5 2194233.8 1717227.5 1613178.4 1517622.6 2377444.8 1283884.8 1301615.2 1668556.5 1743877.3 2679093.1 2155293.4 1513229.8 1102945.9 1899935.4 1994699.6 1883708.6 1738954.5 2059777.1 1856537.9 1168632.9 1700378.7 1776037.6 2314484.6 1655537.4 1691783.1 1476587.3 3674224.9 1443479.8 3203731.1 977310.9 1734711.3 1030199.7 1926177.4 1883230.5 1077804.6 4918557.9 3014168.7 1024820.3 2287327.3 868921.4 3943752.4 1576113.2 847322.2 985434.8 860796 1498847 1205121.7 940847.3 948173.6 1625741.1 1585803.3 1251665.7 1307908.5 1160921 1507066.3 1182807.2 1955801 4095422.4 1609236.7 1809833.7 1652734.6 2232570.2 1804327.6 1362847.2 3915542.7 940058 1425799.3 1474064.2 1776084 1121131.5 1582949.5 2003754.7 3799852.5 1149917.1 1245285.8 1145131.7 2349671.5 1522644.4 1149363.3 1449046.5 1094889.9 2937761.5 1711040.3 3162702.3 4470376.5 1303867.3 1353056.2 0 992778.6 1742678.2 2036501.9 1228501.1 1513537.4 1303490.8 2195761.9 1235667.1 1237995.9 1605970.1 1794238.7 1389514 1569860.9 830835 1552877.4 288196.2 3479799 1320323.4 1281898.5 1611436.2 1491625 1716828.5 1842594.1 1811898.3 1222055.1 1660469.2 1094475.1 4389832.8 2285064.8 1581042.9 894141.7 3301042.9 3351432.3 1992170.4 1270054.1 1469344.8 990981.4 1456065.4 1370795.3 1361152.9 1579971.7 3358583.2 1195326.9 1949726.1 1595653.2 2095871.9 2775903 1819764.3 1467859.7 1641222.4 1046549.2 1532932 1273303.5 1222066.4 2147992.7 3521627.7 1292862.7 1481401.8 1622541.7 1724864.6 1409625 1863118.3 1457788.7 1711685.5 2237638.9 2590349.1 1697240.8 1809886.5 2352195.8 2165226.5 1503230.4 1792304.1 1199312.4 1415457.8 1946249.6 1407703.6 977384.2 1214021.6 3432301.5 1802496 1012804.5 1936857 2127428.7 5378351.5 1245935.7 959045.7 2322354.5 1976148.9 992747.5 751589.1 949198.6 1962004.1 2336645.6 2307780 1323367.5 732486.7 0 1334528.2 1541142.2 1773815.2 1972872.9 1841894 1638725 2056561.6 1641479.9 1203767.4 1131191.3 1673334.9 1375273.1 489.3213_188.5 C10599 Homaline M-H Unique NA 489.3213 188.5 3 489.3433_158.5 271868.8 113926.8 212949.4 206928.1 66079.6 537472.5 403219 206647 153069.7 176796.6 170236.7 25232.2 0 0 334830 0 125088.3 819416.3 605158.3 39561.7 42132.3 455133.4 31092.2 66387.8 1781490.4 171715.7 207169.4 558125 449552.8 156292.2 137948.6 182734.5 547170.3 39003.9 0 356475.5 73960.8 1793746.3 0 61443.4 44342.9 28515.5 117020.8 0 63793.4 294532.7 0 0 201985.2 555192.3 124701.8 42178.6 91056.4 164601.3 435593.6 525874.9 29022.8 46705.4 130218 149072.1 218119.9 323325.4 577457.2 993554.1 767553.9 187373.5 25322.1 219388.8 294833.8 56732.5 1217076.6 0 365524.7 0 114936.7 91994.9 0 46509.9 0 5381 0 8182.8 9457.6 574721.7 1650580.6 9829 1394297.3 0 82002.6 157126.4 168936.7 0 193798.4 581879 804866.4 0 393999.4 125958.7 77800.9 40490.5 86419 272568.8 113297.5 240357.7 260406.2 244355.3 22122.6 52733.5 0 160576.7 0 45114.1 165173.8 34483.9 0 828729.2 322163.2 0 40995.4 627693 154590.2 0 52276.4 122625.8 1327126.3 117156.5 0 45034 0 149453.2 0 80681.8 0 130509.2 0 0 0 0 812042.4 0 147794.8 714006.6 181268.5 0 0 137030.5 1623625.8 496960.5 87187.6 129927.8 254174.9 0 138211.7 0 0 99832.7 0 122928.4 122582.5 0 55017.8 1465402.9 0 0 0 0 0 232485.8 0 0 0 105028.6 0 690022.4 117250.6 0 0 171700.4 0 0 0 0 214365.4 0 0 220495.6 104570.5 0 0 89613.4 1325539.3 228517.8 119651.2 0 827560.1 70728.2 220478.3 196696 118740.6 76263.3 277530.4 839974.1 96510 0 173360.9 1232265.2 221699.3 133953.7 0 67762.7 0 144593.7 600687 111805 202556.3 0 158593.9 0 0 199872.7 0 168195.3 345562.7 1151141.1 0 43047.8 0 145633.4 137502.2 0 0 0 0 130402.5 0 0 479178.3 177880.2 160014 165621.4 0 128784.7 81204.1 416014.5 378030.7 0 553698.4 489.3433_158.5 - - - - - 489.3433 158.5 4 489.3581_222.4 793456.2 243813.8 328272.5 226288.9 419930.3 7683213.5 6924459.6 3836619.2 4242674.7 4833695.7 2146124 4279729.6 369717.2 551457.8 3463980.4 2261157.5 1251127.4 792849.2 2449647.3 972706.9 2316542.1 5963175.8 7034066.6 1796571.1 1577571.2 1010961 235974 2244247.8 7453367.7 1780480.1 1448889.9 4543596.3 5237089.9 1552948.8 1732387 3363352.8 1974476.3 1444288.2 2144792.6 629588.8 2193976.2 5245644.7 4346469 285226.1 3783717.9 7358214.2 2170474.5 1163525.3 551444 412273.6 208606 745686.6 1441487.2 1214848.3 1814094.9 2811674.3 1525203 1872117.5 3043307.5 2508642.5 864155.9 2991760.8 3140368.7 1553809.7 642223 3933636.6 11437979.2 2575493 3443035.1 633777.2 1749956.6 1441671.7 3433003.8 1016545.4 1266886 1493534.3 402067.5 4048225.3 4154675.8 4645649.6 2116117.6 3824731.4 850788.4 2874589.6 5189675.7 9809279.8 5172956.8 687661.1 2213836.1 1217862.8 1485265.9 1380787.7 1175788.4 886881.5 3305728.6 3883803.4 7629817.2 890846.8 940216.2 600101.8 489163.4 0 176182.1 4780318 861829.8 1034425.7 829073 2051870 2555377.7 4278196.8 1283754.9 2028144.6 1572132.5 1300818.3 4114514.8 897384.3 7604558 2681965.8 1823091.6 8838042.5 1635694.1 3142970.4 1824825.8 1193221.6 4844808.3 1058592 3407046.5 990263.7 2786743.3 1888386.9 642848.5 6876073.5 1042413.9 2055242.9 737729.2 5882706.5 1308359.4 0 5546291.3 2245697.3 5523908.9 1371970.2 1199462.3 731148 7034738.7 2692172.7 1235037.9 2271214.8 677514 725249.1 1563481.9 0 8848690.3 728042.7 10923944.3 1041917.1 770737.9 2740615.8 2784992.8 1069994 2437593.9 3938957.7 953065.8 2557487.6 1100812.3 5302121.7 4793885.8 1362565.5 3677717.1 0 1998232.7 1750132.1 2609293.2 1102223.9 1336822.4 1345609 2524483 1098852.9 1486608.5 1882663.7 4299561.1 2188648.2 1307517.3 1333055 2132418.1 1294873.5 2564992.8 1518589.9 0 1371875.9 2608527.2 0 9631514.6 2195883.5 2962822.4 1838958.6 2081448.6 2209561.6 741714.4 977953.5 1507509.4 810005.4 2506679.5 9742330.7 4912327.2 3024315.7 2256812.7 1870478.8 4908336.8 2358528 1603604 1659277.6 5899876 2982188.3 1496817.3 1370706.9 7684612.1 755009.1 682239.8 5418896.9 5333703.4 2602129.3 801508.9 917938.1 8280439.9 2348368.6 917337.3 2036975.2 993524.5 1383045.5 777621.6 1384189.5 686753.2 1068235 0 1084961.8 4308254.4 1613079.8 2472093.2 1970146.5 1578758.5 3234178.5 3657643.1 1097055.1 523139.1 0 784209 489.3581_222.4 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M-H;M-H;M-H Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 489.3581 222.4 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318743.5 347897.3 271582.9 398607.5 286696.4 439772.3 275194.9 377649.2 268771.1 276272.3 281088 239269.5 309588.3 0 282710.8 0 0 255462.7 214556 284537.3 638184.1 21293.3 0 0 0 231756.6 1839352.1 432313.7 456104.6 343268.9 0 300826.1 259827.4 261478.5 421048.7 285243.9 330010.4 294534 387797.2 405258.1 352581.6 264954 245507.9 365923.8 217949.1 0 0 0 411792.2 523014 0 279270.4 301497 650693.3 331557.8 283710.3 344774.4 337405.7 850497 297699.2 383693.8 299947.6 232372.7 247143.8 260014.6 282706.5 229939.2 224228.8 0 0 0 0 0 0 249810.7 302091.5 243963.7 293554.8 308313.5 259641.3 209440.1 0 250020.9 252351.1 269004.3 268070.5 300287.5 499195.8 338642.5 243428.8 270049.8 225770.8 379705.4 315617.5 945105.6 546613.9 300683.1 1755735.3 235860.3 283587.4 246048.5 279746.5 319340.3 304321 282673.1 292766.3 254161.5 258881.8 0 279277.1 231764 311098.5 380038.5 262324.8 261851.4 263784.2 318160.6 1219126.2 1026477.6 0 346552 523027.6 271625.2 270680.9 240408.5 238272 855834.4 715903.1 239680.7 1163684.2 264961.5 631635.8 266925.4 449891.7 210432.4 285712.8 245647.6 752127.7 255502.7 283826.3 281596.5 209896.5 273780.8 563841.8 625838.8 286354.2 435197.1 279217.6 224873.9 234008.9 246714.5 251805.7 247706.3 226102 233784.7 233247.5 243558.1 243613.7 226493.2 342774.3 283428.5 308558.1 232909.9 244838.9 243680 258681.5 234240.8 1501670.1 1759356.5 160893.6 0 973088.2 0 719546.7 354762.8 203389.5 178284.5 362442.7 534041.1 498903.5 448173.6 263741.1 436733.4 379074 364145.9 528982.8 379265.2 242260.3 342358.5 492048.1 347304.4 354531.3 445953.3 0 0 329212.3 461857.8 427033.4 423806.3 334148.2 473989.7 419300.3 395838.2 259752.2 391286.6 0 428955.7 238935.5 276276.3 354755.2 450697.5 497467.9 335436.7 337212 347514.6 230134 393492.7 571538.5 490.9698_19.5 C13016 Carumonam sodium M-H2O-H Unique NA 490.9698 19.5 4 491.1919_175.3 89352.3 194381.7 342711.5 363135.6 86795.3 236749.9 47662.5 267868.4 0 7 71896.9 174893.7 0 218362.8 0 318596.7 0 103438.1 344953.2 135393.9 162364.9 106559.9 130288.7 122087.4 179266.9 284477.7 265038 0 30057.1 182856.9 393130.6 467067.6 302387.3 222894.5 305960 0 82999.2 242686.7 0 69609.3 370496.5 392229.5 197670.1 0 152551.3 557728.3 90741.7 166341.5 332721.8 246785.2 227860.8 285650.7 286362.1 164955.8 176080.1 379949.1 151325.1 98076.1 565539.3 219221.6 199612.5 407965.6 400308.8 116934.5 165621.8 10497.5 91773.1 1237 129912.1 381100.9 343930.7 46476.1 116684.2 43943.5 250189.2 275382.9 451955.6 119305.9 52905.5 43917.3 333826.9 159776.7 96797.5 82357.5 138538.6 0 133063.5 93914.3 330373.4 528933.9 148094.4 306470.8 157980.7 152647.4 140588.2 255692.8 0 0 213111 313355.7 258039.4 228016.7 199623.9 190864.3 202564.4 222271.6 129452.3 126152.6 94942.6 114967.2 164171.9 598610.4 163801.8 597670.4 120218.3 239024.5 61657.3 139723.2 100167.2 87707 235115.9 139954.4 115991.2 230798 613280.7 136078.7 358542.2 141399.3 78817.4 120764.4 130799.7 257126.2 537523 120606.1 166918.8 107728.3 87396.7 167563.5 229953.6 503762.3 0 114569.5 101539.1 137973.7 96734.7 215169.1 280392.7 270750 281231.2 231972 281084.4 208868.8 445948.4 214404.1 124615.1 323938.5 210320.8 334439.7 126255.8 233835.2 116188.2 75201.2 109272.3 101288.4 119949.3 123173.2 107887.2 94562.8 134885.6 660984.8 111865.7 268721.3 67159.1 223575.4 277696.3 293342.4 168198.5 144353.6 97456 87322.5 278227.8 75853.5 103706.4 147598.7 613353.2 124552.9 96249.6 320230.4 60906.9 97619.5 0 430248.7 168652.9 157420.2 443482.5 64309.5 347489.9 206772.1 168553.8 271410.6 297791.1 303247.5 80963.7 72005.4 76577.1 105359.4 735570.5 68040.9 42193.8 0 122622.2 104172.6 269669 390181.8 221301 165114.9 162584.3 99912 259635.7 152241.3 60494.8 90815.4 285151.3 342944.5 255308.4 105878.1 483597.6 115728.1 123766.3 323707.6 107297.6 248312.3 0 235295.8 277180 185709.2 270385.9 87242.8 206772.7 58175.8 242080.2 106256 143697.3 280133.2 207396.9 248668.1 282804.9 491.1919_175.3 C17507 Palmatoside G M-H Unique NA 491.1919 175.3 3 491.2629_83.3 337536 0 0 0 218042 603851.4 0 1585488 162933.7 0 0 136001.9 0 0 147363 0 0 0 0 0 0 343690.7 0 172833.3 761148.2 0 0 111412.8 429014.1 0 22615.1 2424000.3 0 0 0 0 0 300348.2 201487 0 82786 0 0 0 0 431179 0 0 0 0 0 0 0 0 1816.6 0 147018.8 217426.6 0 822498.5 442445.4 1704747.2 52774 0 902108.2 31353.4 115442.2 0 0 0 3524504.1 0 0 0 0 0 0 0 0 0 0 0 192.8 0 0 62157.5 0 0 2091884.6 0 557543.1 86049.1 623993.3 0 0 0 0 14836.8 0 0 0 149840.1 0 0 199036.1 0 0 0 0 0 0 306905.1 0 158768.9 0 0 0 0 0 1253895.1 477214.2 0 0 0 0 0 211899.1 0 0 0 0 0 0 548030.7 0 0 0 0 1189375.1 0 0 94600.1 424696.8 0 209464.3 0 221465.6 0 0 0 149891.6 0 1718215.8 0 0 109782.7 233895.9 0 0 0 0 202055.2 0 0 0 0 0 52821 0 150217.3 0 0 0 0 0 0 0 0 0 0 0 6131.4 0 0 0 0 0 0 0 258138.7 0 0 1888570.9 0 0 0 0 0 0 0 0 0 0 93617.9 0 0 0 0 0 0 0 0 3183989.2 0 0 0 0 0 198470.5 0 0 0 0 0 108379.2 96518.7 0 0 0 0 0 0 271484.3 0 0 0 937020.5 79202.4 0 0 217334.8 0 0 0 0 0 124955.6 491.2629_83.3 C10010 Mucronine B M-H Unique NA 491.2629 83.3 3 491.2839_190.1 202702.4 0 0 0 275576.8 0 0 0 0 276331.2 345984.4 241265.7 338336.6 0 358081.8 0 306659.8 0 229667.2 0 301756.7 300375.7 0 297352.8 453380.7 0 265765.2 0 0 0 0 0 702790.3 246668.2 826757.3 0 286980.5 532022.1 438994.3 1052998.1 264485.9 0 0 0 0 316575.2 451772.2 294448.8 258192 0 423442.4 290049.9 318267.3 213912.1 147145.6 901925.4 163284.3 261922.6 312693 167354.6 613199.3 524717.3 384648.6 209606.7 117772.3 330800.9 691641.9 329607.2 274813.1 318948.6 326031.6 466345.9 411676.9 502366.3 328804.3 359888.9 511424.8 367356.5 340357.8 0 206485.3 293114.7 346664.3 284568.5 395599.2 936595.6 325603 292283.6 444131.7 281584.5 475818.4 374523.7 353422.5 929603.7 393270.6 381861.8 741591.8 357918.7 357339.8 334117.2 240332.3 942828.5 503480.3 234238.1 413137.2 366365.2 293040.2 288567.4 287266.6 278624.5 293988.6 253979 608285.9 263112.7 275935.8 256723 241322.4 279461.7 464655.2 488071.7 275855.1 0 241033.7 387044.4 231060.6 205897.6 0 236376.6 334398.7 426063.8 439601.8 374344.6 540460.9 366497.1 491069.1 428705.8 461004.3 0 540917.7 452783.5 875664.9 624567.5 567950.8 426349.8 612757.8 430477.1 865001.8 506355.2 0 0 0 315427.8 142213.3 234815.5 685763.2 290347.7 194848.2 358430.4 307081.1 407345.5 331511.8 0 308218.1 316743.2 312733.2 1064913.1 305745.5 382566.5 262442.3 243173 324859 273075.9 0 389926.8 333037.9 327348.3 0 594628.3 0 0 0 557685.9 0 373962.4 255861.1 0 662267.7 0 247190 281941.9 0 257391.4 322803 0 0 422436.7 669598.5 628523.2 198903.4 350233 0 174056.6 223453.7 0 0 238029.4 0 865400.8 358019.9 323270.5 0 402163.7 0 291648.2 0 667444.6 0 294672.4 364434.7 0 0 295369.8 225464.6 0 534011.5 0 0 488675.7 853919.5 247082.3 0 0 311931.4 0 0 300842 295706.7 317013.7 266651.7 294834.3 589666.1 0 255540.1 339059.1 289951.9 0 0 491.2839_190.1 C02628;C16905 2-Deoxystreptidine;NN-Bis(aminoiminomethyl)-2-deoxy-streptamine;Dolastatin 11 2M-H;M-2H Multiple NA;NA 491.2839 190.1 4;4 491.306_285.3 50664177.4 28336924 25735302.7 31367567.5 22967230 32169194.3 45184402.7 28822354.3 23479464.4 27584330.1 28148754.3 27505982.5 16131431.7 20828685.4 20247928.8 27722922.8 25568598.9 28922460.9 33499759.2 23696334.4 17813843.1 23671212.7 14450912.1 17350553.4 17328043.6 14812012.7 16439394.2 18493297.8 42484792.4 27308566.5 24433738.6 15632574.2 21317204.3 29542568.9 15989827.5 28491774.3 25318473.7 23177578.9 18958184.3 28165094.3 12812535.5 21892339.4 23059016 13027773.6 12779431.6 18000756.9 19538366 15722206.4 14096722.9 15788026.4 13414756.4 14695337.6 27399115.7 30137345.6 18471909.4 20958177.8 31124120.1 27306540 21093845.4 21570608 21625535.9 16343877.4 18779869 13209908.6 13930990.5 31636630.4 9709853.5 20525266.1 20264099.3 25042068 21093748.9 25258401.5 14683954.5 26772911.3 38564024.8 14003439.7 16951457.8 23110314.6 28086786 39387204.3 19629318.6 15519382.3 16902560.6 11464090 15939086.1 19138965.7 21242989.8 24753226.4 18096382.3 42071068.8 31869974.1 27250110.8 21774421.1 37573771.4 23431837 32452750 17244050.5 19286943.8 30817839.1 19601221.8 19322775.4 23336382.8 7094276.7 14232504.7 26821853.6 28276625.6 28058490.1 28612854.9 28826282.7 26288678.3 13666953.6 26425534.5 23330969.8 23600174.1 25578919.3 16889923.7 32589860.1 20057990.5 23447540 14989455.4 19485207.9 21832100.5 29339833.5 23345398.3 20559766.6 32642574.1 28016141.4 19338596.4 23330481.6 17501244.2 18687441.9 29110586.4 34968543 17842884.2 20902282.9 24624157.1 18000710 21142599.9 34981002.9 46847098.1 18810974.4 25919862 18748927.3 28844763.9 15812004.4 11042366.2 9986902.7 11438736.7 12251305.8 9035763.7 20377389.9 11588470.1 23031603.6 22302119.6 35069557.9 35608860.7 31706042.8 38961156.4 21986584 27751893.3 22311906.8 22092631.1 29159908.7 21603022.2 19045260 18612512.8 25804001.7 39795300.5 13585556.7 17340307.1 9229803.3 20425259.2 21971735.6 40128944.8 33486537.6 9911305.6 16838315.5 32734950.3 21950998.8 17209316.7 11550447.6 29648840 29222150.3 21019513.2 24779051.3 21378372.4 16762461.2 16121623.7 17897823.6 25875816.3 16934113.5 24076119.6 28753401.9 27265007.5 17534659.5 29219628 26837189.9 20784711.9 18054210.1 18486490.4 23008954.4 20420835.2 20179825.6 5934577.3 10849860.8 15841427.8 22443813 15041446.1 19397589.7 17796336 18360691.9 36214976 31291609.3 40144503.9 31500052.5 34939927.2 22173474.6 23163213.8 33670091.1 21308215.1 17022277.4 26908221.9 29359700.5 20803034.8 25476714.3 28933643.3 4873583.9 23928163.4 28977336.6 10264936.5 24354035.1 31157789.1 27046868.1 30173688 23814483.8 29906259.2 24064473.7 26544870.3 13857872 18418402 35798990.2 14502532.6 14966452.1 32179213.8 30177990 17549363.3 30877236.4 491.306_285.3 - - - - - 491.306 285.3 4 491.32_206.1 0 0 0 0 0 0 0 0 0 0 0 0 0 468948.9 0 695034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779919 0 0 0 1519911.2 0 0 0 3159893.4 1223634.1 0 408257.7 0 0 0 1513823 374233.3 2095662.3 0 0 929484.1 0 0 397194.6 32297.3 2484727 0 0 3810269.7 2494350.9 911816 0 1663497.1 0 808015.8 0 0 0 0 0 0 800903.6 0 310147.3 0 22203.8 672654.9 508674.4 0 1500476.8 0 0 0 3521297 0 0 0 0 1245464 1040172.4 1544296.1 0 1164172.3 341066 2633037.8 2637959.9 0 527138.2 259017.3 1213289 0 0 0 104341.2 4059688.9 2396822.9 1042408.7 0 3126086.2 659617.7 0 0 0 0 0 0 0 199482.2 0 890869.6 0 0 0 0 0 0 0 439954 1538371.9 0 1271674.2 496867.9 671365.3 0 1920186.1 0 941331.9 0 0 2609118.7 0 0 0 648927.6 1751381.7 629602.5 857872.7 900346.6 0 912405.3 0 0 77315.1 0 2098373.1 0 971035.3 0 0 0 0 0 0 531337.9 0 0 4759141.3 788115.5 705338 1540840.6 547989.7 0 0 0 977880.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3323369.1 296974.9 0 0 0 695064 976139.9 0 733780.6 1404517.2 1792391.4 0 0 971150.9 0 0 0 727216.7 0 1239960.7 0 0 700560.7 606438.1 1537643.9 802425.8 0 1077702.8 934963.4 0 0 850956.1 581321.2 0 0 0 0 0 1487107.1 0 0 1064918.6 6820654.8 882031 0 640107 0 733862 0 0 491.32_206.1 - - - - - 491.32 206.1 4 491.337_186.5 0 0 0 0 0 0 0 0 0 0 0 661915.5 0 247170.2 0 615505.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809730.5 0 383860.6 609715.8 0 0 0 431903.7 825311.8 1252735.6 0 0 1158142.6 670840.7 0 1789009.4 0 0 425017.8 0 0 767510.9 444072.4 2419547.4 0 0 0 946603.4 326753.8 0 436438 374797.8 490063.4 0 0 0 0 0 401008.3 1158179.1 456444.9 731639.1 0 0 767810.2 768790.3 0 0 0 0 0 866213.9 0 0 537391 0 894539.5 378817.8 971076.1 0 679583.5 943997.4 1174684.4 2530215.5 0 339981.6 335214.7 0 0 0 0 634387.7 2449925 1172163.6 1038426.3 581928.7 0 0 483031.2 0 0 42665.3 0 86916.4 822604.2 923527.5 803282.5 1468788.8 318108.8 1205568.8 988567.6 0 1277796.7 0 0 629204.7 478131.6 0 1003166.1 467306.8 717509.4 0 25735.3 0 0 0 0 0 1243208.8 0 0 458083.2 777525.6 980873.9 934059.5 78653.3 0 564699.6 0 0 629860 0 1601953.3 0 714720.9 0 0 336148.7 0 738915.4 0 686774.7 0 1232255.8 2708843.9 0 1117316.1 514273.4 621136.4 560360.3 527219.9 0 0 466145.9 0 0 0 0 0 0 0 0 0 435493.9 0 614954.7 0 0 0 0 530658.6 0 0 0 0 0 261702.9 0 0 0 379429.3 1357703.8 0 330324 1762600.9 1040215.9 318602.6 0 689042.5 0 1259266.5 0 69559 0 431216.1 0 0 1349031.5 493524 1731735.3 351475.9 0 1059181.9 551732.2 0 0 774775.2 1036528.5 0 0 0 0 0 211225.3 863781.6 0 1153916.9 0 656755.2 0 356661.6 0 237000.8 0 0 491.337_186.5 C07528;C10764;C10775;C13044;C20355 Mepivacaine;56-Dehydrolupanine;Multiflorine;Tricaprilin;Trioctanoylglycerol;Glyceryl tri(2-ethylhexanoate) 2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N;NA;NA;InChIKey=VLPFTAMPNXLGLX-UHFFFAOYSA-N;NA 491.337 186.5 4;4;4;4;4 491.3587_263.8 0 1952320.4 0 1131163.2 0 2848602.5 2661304.8 2755200.8 1752807.9 0 0 2791549.1 0 3128207.6 1191485.3 450271 1347023.1 1048666.6 0 1426815.9 0 1688094 2822705.6 0 2454020.6 1270434.1 0 0 0 0 1788982.2 473091.5 0 0 4426961.7 0 0 0 3472881 769932.5 3835383.4 984173.1 0 1422916.5 898644.7 2520747.6 2501378 1885193.2 1694342.7 1495658.6 2002199.1 2210898.9 7415527.5 2061589.6 2877197.8 1767732.5 730456.9 1314486.8 3958308.8 1913539.9 2482476 2796695 2963963.5 2440544.4 2042988.2 0 2149854.1 1957742.4 0 1440114 1862310.8 1072973.9 1901309.5 1198546.9 0 1656777.7 2562847.7 2727674.2 2186358.9 1872547.2 2030114.4 1443507.5 1995007.2 1500042.9 1028023.1 1868263.5 1178688 1852990.4 2442631.7 1357297.2 2616081.2 1229219.4 2015857 2060486.4 914114.9 975294 0 810005.5 1129421.5 1625023.6 1838880.5 1139637.4 638421.7 2614511.3 0 860914.6 1817605.9 1317632 0 1056471.8 2126271.1 1172541.2 0 2088898.7 0 1924058.6 1125636.4 1896264.3 0 0 3470084 1066424.9 1087513.9 1058404.6 849054 0 1488622.7 2963381.3 1773943.7 1883517.7 2368209.2 0 859276.7 0 1871485.8 6051454.4 1747078 0 0 0 2840409.5 873866.1 3514142.1 3115648.9 2424088 1259805.5 2230967.1 1708402.8 1791337.9 1105423.7 739166 971686.9 3265041.3 3120460.1 3314824.6 2838469.2 1988719.8 0 2594022.3 1541910.7 1237505.4 2761766.8 1490961.6 1537683.8 1652107.5 6849624.4 1511957.7 1613326.7 1490117.2 1615190.1 1243126.9 1685712.5 2031918.9 1404557.4 1638202.9 2298920.4 0 2232675.8 0 1574514.5 0 2235018.7 0 1324943.2 0 2189172.6 1812322.4 1583673.8 0 0 2881796.9 2275901.8 0 0 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3615594.3 492.1809_178.6 C02864 O-Demethylpuromycin M+Cl Unique NA 492.1809 178.6 4 492.2734_167.8 0 276962.2 357613.3 355840.9 0 0 0 0 0 0 1000714 0 0 0 0 0 0 0 365000.5 0 0 0 0 125100.7 0 404734.1 365731.5 506617 0 627502.1 0 0 436841.1 0 0 323428 124758.2 0 0 0 0 0 0 0 0 0 0 0 318189.4 292113.4 333370.4 183903.9 491945.9 477823.3 0 0 0 0 0 0 0 173673.2 0 0 0 0 0 0 0 0 398741.6 0 0 0 424040.8 467855.8 0 0 0 0 288846 0 0 0 0 0 0 0 0 0 0 142459.4 0 0 0 0 0 442154.7 454656.4 412763.2 388239.5 420498.4 474893.2 0 0 0 0 0 0 0 0 0 0 0 416226.5 0 0 115618.8 0 0 0 120431.7 0 457467.2 0 0 126482.4 0 104055.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582516.3 560225.7 421582.9 353814.2 514379.8 339908.5 0 0 0 0 0 0 0 0 0 0 0 0 129307.1 0 0 0 442613.9 0 0 0 0 357632.2 458040.6 156202.8 155470.2 0 0 0 150463.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814361.4 474711.9 294237.6 317964.8 387856.1 407486.2 0 0 0 0 0 0 0 41577.6 0 218110.6 0 0 0 0 0 0 0 0 0 0 529181.3 451222.3 0 0 213183.5 0 0 0 0 0 0 0 0 0 0 0 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94623.3 0 356987.7 308066.3 509234.8 364191.4 470107.7 293143.2 428899.9 536709 509811.3 75694 443186.4 531004.3 995998.1 391246.3 588219.6 826998.7 309112.6 339891.8 500988.4 908404 401172.3 0 544105 976471.3 660415.2 357729.3 260487.2 273012.5 477509.6 394046.8 359435.3 329533.4 321514.4 224272.3 301566.7 457962.2 261086.3 119407 495881.2 357888.2 294931.3 678496.7 481185.7 776657.2 41309.5 317777.4 229828.7 226920.7 277597.3 162912.6 338855.4 448495.9 974138 407762.1 626329.4 380295.1 217530.8 613533.8 234084.9 277080 722805.5 289490.9 560433 809073.2 648724.7 419037.5 287100.1 350361.4 452853.9 611067.6 230345.7 0 0 339666.4 515016.8 190130.7 606150.3 527900.5 574740.6 1154074.6 665164.3 374434.5 610044.7 402750 494571.1 493268.9 142039.9 395270.9 256623.4 365252.6 473208.3 256521.1 368128.2 313346.4 0 120337.4 843853.6 248927.7 245367.2 0 457771.4 482666.2 255773.8 340601.4 478080.3 359381.2 331890.4 97285.6 352328.4 323974.5 311489.6 504142.6 237104 790131.9 276644.2 239066.7 397745.1 338417 287621.8 641431.8 0 0 660724.8 1067598.9 1092631.9 502462.1 290214.4 309102.3 263462.8 395123.8 316660 640608.1 0 295556.5 287584.7 481089 110704.5 262730.8 526245 376664.6 587927.4 0 0 1008425.6 1026107.5 493.1826_178.5 C10994 Hydramethylnon;Amdro M-H Unique NA 493.1826 178.5 3 493.1928_184.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63517.5 0 0 0 0 0 0 0 287657.9 264595.9 491941.5 226632.7 225852.6 276970.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415708.1 0 0 0 379921.6 345363 0 0 0 0 57938.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304759 334579.8 541852.4 0 0 0 0 0 0 46928.5 0 0 0 0 0 1353473.7 0 0 0 0 0 0 109161 0 0 0 0 0 0 62011.3 0 0 0 82165.3 0 0 65955.6 0 0 47523.6 60064.7 536441.6 0 0 45341.1 0 0 225605.9 0 507669.9 502660.9 750746.5 782321.8 0 259437.9 0 0 0 0 0 0 0 44998.6 0 0 196456.6 126365.3 0 0 80338.4 0 0 0 0 794629.1 594817.5 93127.6 23322.8 0 0 740685.5 0 0 0 0 0 0 0 0 0 0 0 12676 0 29510.1 325874.5 0 0 360518.7 462090.5 515334 780682.5 0 0 0 0 84632.2 0 0 30042.6 448030.9 0 38240.8 0 0 0 0 23685.2 0 0 0 24512.9 0 759464.6 979512.3 0 0 319088.8 0 0 141770.4 0 20471.3 0 0 0 0 0 0 179952.3 0 22020.5 0 0 0 0 0 0 493.1928_184.5 C02074 Raucaffricine;Vomilenine beta-D-glucoside M-H2O-H Unique NA 493.1928 184.5 4 493.193_48.8 0 0 0 0 0 0 0 0 0 0 0 0 0 46683.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125238.3 401702.5 292283.7 0 0 0 0 0 171769.1 0 0 0 395698.6 0 0 0 0 0 0 0 0 0 0 0 0 0 107178 90595.8 0 0 0 415982.2 0 61222 0 0 138083.5 0 137413.5 0 0 47021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87755.8 0 0 0 0 0 112281.3 0 0 0 0 0 0 7507.9 0 0 0 0 0 0 93825.4 151621.7 0 313357.6 275213.4 0 0 270487 0 0 364250.2 136588.6 39536.5 0 0 310823.4 107099.5 0 0 0 0 0 0 47716.2 0 247935.5 131905.7 0 0 0 0 0 0 295285 0 0 157407.9 239460.3 0 211723.8 133368.7 0 0 331057.7 0 0 75333.6 367968 418.4 0 86099.1 108624.5 0 144005.7 0 139318.6 0 106083.5 0 82590.5 0 150062.6 421780.6 162064.9 0 263907.7 264471.2 207859.2 0 0 186532.2 26552.9 30089.9 0 70425.7 0 173511 76397.9 0 0 368641.5 0 0 97602.9 187046.9 0 0 65316.9 249535.3 0 0 186415.8 187065.6 0 0 88966.6 0 241039.2 125856.4 0 0 315135.2 0 135813.4 0 0 0 0 0 470240.6 28419.9 172706.4 279753.6 78866.1 425727.6 0 0 0 0 493.193_48.8 C02074 Raucaffricine;Vomilenine beta-D-glucoside M-H2O-H Unique NA 493.193 48.8 4 493.2444_46.9 0 0 1454520 1119384.1 252987.4 735631.8 304567.5 0 0 1105109.9 0 9536413.4 0 6035615.4 0 2245461 0 399600.8 0 0 0 6100621.9 236488.1 0 2206593.6 840037.8 1286186.8 0 6549587.8 0 0 0 0 0 5758535.5 0 0 1571867.6 0 0 0 11953238.3 0 0 872249 825737 2230321.2 0 1481814.8 1105761.5 0 0 1927697.6 1465495.2 4726922.8 474017.7 0 0 0 0 3240843.1 0 448171.5 2919680.7 4526509.7 0 0 0 0 0 0 0 0 0 1314975.6 1395161.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334475.5 1829704.7 0 0 1388419.7 1596583.4 0 0 0 0 0 726518.3 0 0 9984244.1 0 0 0 0 739282.5 0 0 0 0 0 0 1385969.6 0 0 0 0 0 702467.8 0 1637077.9 0 12883405.8 0 1467005.7 0 0 0 847937.8 0 0 0 0 889259.2 0 1804973.2 1841770.6 884765.8 0 2015522.4 1189232.7 0 973385.2 1055546.1 1236312.8 0 0 0 0 0 1887000.6 0 0 1391535.3 378285.5 468426 11835707.1 815870.5 0 0 0 0 1655810.9 1355810.3 0 0 0 2024902.5 0 656459.7 319180.7 13154821 0 458307.4 0 0 0 1687375.8 1452772.4 1389177.8 0 0 0 0 0 1983604.3 2112793.7 0 0 1567120.1 1366111.2 0 0 0 0 3740476.1 565391.8 0 0 3638588.2 3522632.6 5602692.1 0 695902.1 1495412 0 198263.5 8320958.2 0 78505.3 3960869.9 1441549.6 1354075.8 0 0 2378177.7 764142.6 0 272280.2 0 0 12777232.4 0 0 1520739.9 5332823.4 0 0 1013424 0 0 435098.4 1622359.2 1646378.8 0 0 493.2444_46.9 C13783 UCL 1684;610-Diaza-3(13)8(14)-dibenzena-15(14)-diquinolinacyclodecaphane M-H Unique NA 493.2444 46.9 2 493.2808_63 979666.5 960320.4 294059.1 374682.3 0 195674 372329.2 223043.8 314951.4 394257.4 807858.7 930627.8 806382.3 1261753.3 0 700950.7 0 0 172599.6 0 352479.8 0 370974.3 367543.8 0 260540.2 281191.2 93341.6 0 227860.6 0 236665.2 0 351680.9 2150442.7 0 270708.8 137469.4 1578550.5 727828.8 751441.8 993783.7 0 0 396836.3 142286.6 1013135.4 1223661.8 153455.2 192738.4 581155.1 603420.3 135408.3 215130.6 0 0 0 0 190607.3 1162508.7 200317.8 268183.6 0 0 290239.3 1532078.5 826011.3 704386.2 0 0 250098.9 418481.4 290208.9 550442.1 169482 0 1572362 402295.1 0 619799.9 0 504464.3 50467.2 0 0 732920.6 0 0 1239132.8 0 1160789 0 0 556351.2 0 0 0 776205.7 0 1135793.2 257838.3 156901.7 0 411203.1 0 0 95822.8 1003421.8 0 678787.8 0 0 0 0 246535.8 266237.4 525068 167848.5 1128596 0 0 214946.9 492876.7 0 318927.6 0 0 57726.9 148000.3 533686.9 1789228.7 0 917642.7 0 1412169.4 0 0 0 0 0 953236.6 379454.7 0 1391131.1 1123619 0 76504.7 126346.7 489376.5 547355.4 0 232616.7 0 342560 438037.4 2404925 0 263285.1 247269.7 0 231736.3 280250.5 833172.6 0 329246.4 0 0 0 0 0 0 586658.2 0 306131.9 308599.2 508933.2 912822.3 0 726137 0 0 0 241520.8 502120.3 0 285857.9 0 666521 590036.9 1945853.7 0 282539.2 0 0 0 0 340762.8 350629.3 975270.9 762047.6 0 0 0 0 0 0 1774077 782504.1 574539.8 0 660914.5 706759.5 0 0 0 1072188.6 691274.9 1171023.1 0 0 441825.3 1710894.6 0 0 0 562953.5 792798.7 0 55554.7 851524.9 1108436.5 271943.4 51671.4 207342.4 0 682029.2 0 628011.9 0 615962.7 668010 0 279521.5 0 0 1016833.8 283289.3 493.2808_63 - - - - - 493.2808 63 4 493.3021_294.7 2346298.7 1446140.7 939023.6 729571 575479.3 300587.9 385774.7 407491.7 299642.1 256029.8 897482.2 419371.5 557092.8 841303.8 442806.1 259443.7 756304.3 344145.9 579968.4 289715 487782.3 362559.6 303072.5 355342.3 559652.8 265758.3 307359.1 537147.4 469406.6 580780.9 402340 530470.8 382034.4 972618 452252.9 748336.9 1426378.8 368950.1 290621.1 873956.3 402168.1 503342.7 581566.8 277873 230495.9 253756.5 292322.8 211040.3 261683.2 232516.2 230762.8 2059056.8 704197.6 627768.7 0 0 98446.3 0 763180.2 523799.8 394055.3 307587.7 218048.2 361101.6 417663.5 434949.9 134164.3 590370.3 333187.7 194814.9 219174.1 285986.6 486749.1 431979.6 620623.8 594039.8 619495.1 443800.8 327932.1 1096776.5 123988 437388.8 137454.7 680693.3 0 356103.3 537401.9 627171.4 425813.9 674715.9 432578.5 291338.7 482822.1 738697.9 322427 244768.6 0 650991.6 1207478.4 672404.7 574347.7 494874.9 235268.6 391103.6 518680.4 465276 126018.8 734672.7 986834.9 403422 294702.5 456667.1 0 191127.2 353113 463376 797719.1 390771.1 297022 0 478121.2 105097.7 271708.7 749468.6 305027.5 928555.5 918225.8 272642.2 522306.6 678533.8 366951.1 0 1488974.6 0 209396.6 0 145421.2 1700804.6 337731.7 508956.7 606205.9 317527.2 364656 382047.7 614290.2 0 513419.1 589144.5 27930.3 302875.6 683474.6 618618.6 211367 439855.3 792635.9 371235.2 517247.8 248030.7 441867.9 264926.6 304544.1 306603.1 372496.2 320174.7 247356.7 891180.3 339894.7 346175.9 0 377139.8 294733.5 339925.7 392677.4 239935.5 696746.3 425342.4 232174.9 519450 290823.3 430449.8 0 344663.9 528524.1 466736.9 377445.2 543812.5 0 419866 1613216.4 871997 744187.3 492787.9 336673.6 451251.7 380455.7 459215.3 2367227.2 776137.7 808995.4 213988.3 1677994.3 108976.6 820920.4 0 0 462776.6 357269.4 535496.2 38365.1 525011.8 421847 497760.1 634117.1 368967.9 906505.6 461528.1 204912.4 302954.6 673651 238619.9 854039.4 270882.2 443109.1 559181.6 267665.9 126693.1 149078.8 395160.6 983363.7 532836.2 479423.3 1031792.2 625445.5 1012633.5 258723.5 795724.3 1060953.1 1133749 268064.1 884497 300682.9 118427.4 469620.7 210815.4 1112231.2 36663.3 691469.9 493.3021_294.7 - - - - - 493.3021 294.7 4 493.3167_191 206301.4 164856.5 0 0 281766.8 560906.1 197774.5 0 465999.1 299012 353462.3 294301.5 151880.3 0 0 68737.9 0 0 0 0 313373.2 194952.8 116782.6 418204.3 0 0 0 0 134452.2 795240.4 0 233874.3 1103303.9 191667.1 523773.7 1442993.5 233893 0 378354 410612.6 206667.5 205506 0 0 272771.8 306474.7 226298.2 355891.7 0 0 0 396763.1 0 0 0 0 0 330535.7 461151.9 122268.7 0 289286.1 0 0 0 613188.4 0 0 185587.4 0 359590.9 176736.5 186036 724183.1 0 0 314365.5 216518.4 0 0 166780.1 0 189619.4 0 0 207141.6 142328.7 0 272010.1 0 0 142987.5 0 1076778.9 0 0 0 0 0 0 0 0 0 0 0 433603.5 178625.6 202056.7 0 271686 62246.4 0 0 0 652428 129441.4 172403.1 130864.5 1053996 78977 0 0 552353.7 0 599763.6 0 417064.3 0 165818.9 154408.9 117603.7 332940 532129.6 809512 550247.1 172500.1 0 0 105426.5 413833.4 272102.4 540894.6 79180.8 193600 359317.2 0 0 0 0 0 0 0 0 131083.7 498422.7 51343.6 0 0 0 211584 0 0 144959.6 159314.8 102742.9 997134.8 0 0 0 717084.4 0 293095.4 0 0 0 108076.1 119371.2 0 0 117553.9 0 0 0 673151 524967.1 621819.3 0 175667 156586.6 253117.9 569144.3 0 531950.5 0 0 0 0 0 0 0 0 0 0 1228965.2 0 0 296621.6 0 224812.5 0 0 0 163043.9 0 0 135217 187434 211353.7 0 200579.6 260287.5 211411.5 0 0 0 302516.4 251217.9 0 211683.7 460379.7 136507.8 888989.9 309549 175746.6 0 0 0 685224 0 0 412448.2 0 137045.7 0 0 0 0 493.3167_191 C08829;C16874 Makisterone B;Makisterone A M-H;M-H Multiple NA;NA 493.3167 191 3;3 493.3172_90.9 57807.2 87264.9 0 0 84036.3 311472.2 100219.1 160808.4 50276.9 170659.2 181021.7 142125 37881.1 0 181972.9 444.8 0 0 0 0 173108.5 125726.8 107333.2 147897.6 0 0 0 0 0 26444 0 2658.2 204787.8 167177.9 166246.5 206740 173581.3 0 123103.5 122247.2 45947.2 0 0 0 170003 157092.5 229727.3 100160.1 0 0 0 85038.7 0 0 0 0 0 0 310397 152122 0 133627.9 0 138523.5 0 158782.9 0 0 0 0 113919.7 73984.2 121011.4 0 0 0 191324.2 162326.6 0 0 0 155013.4 43482.4 0 227297.7 161980 0 0 111199.8 0 0 0 0 49182.1 0 0 0 0 0 81251.2 0 0 0 68798.7 0 0 0 17782.3 0 123641.5 0 0 0 0 249834.7 73311.7 216144.9 144664.8 217438.2 0 0 0 0 0 84439.5 0 0 0 177621.2 116948.1 88549.4 118470.8 102363.2 0 24245.2 130677 0 0 256148.5 163608 160169.3 6381.5 92676.8 49226.4 117102.3 164482.4 0 0 0 0 0 0 230018.1 34958.2 302170.4 59887.6 0 0 0 0 0 0 92689.3 0 81627.5 109630.9 0 0 116522.3 150134.7 101753 67789.8 0 0 0 68947.1 87732.7 0 0 0 0 0 0 174730.7 0 86783.7 0 131683.3 146463.5 146998.6 0 0 308825.8 0 0 0 0 0 0 0 0 0 0 202829.7 0 222889.1 157165.1 197368.1 109125.2 0 0 153919.7 0 0 0 167242.3 110506.8 33200.3 0 0 178134.4 83855.8 0 0 0 76074.7 74331.8 0 0 52496.8 1880.8 0 220881.3 0 0 0 0 185378.1 0 0 78791.1 0 109981.5 0 0 0 0 493.3172_90.9 C08829;C16874 Makisterone B;Makisterone A M-H;M-H Multiple NA;NA 493.3172 90.9 3;3 493.3354_215.1 2935543 1220799.2 1495238.8 1299110.3 378224.7 871134 537018.8 734754.2 1066047.7 321591.3 1990027 1105091.2 1687797.9 1262677.4 2506010.5 1208525.9 1007318.7 0 909586.3 1792184.6 1353327.5 994829.1 670427 2240223.2 870618.8 1484482 1237006.4 799794.3 646688.2 2025724.4 931989.1 1047555 657042.4 1277095 1508312 542882.1 2956588.3 688747.6 1640950.1 1170608.5 714286.9 1293354 2907877.9 958680 420975.9 941185 1152946.6 1300126 956259.6 789170.8 966900.8 1099204.3 919339.4 949166.5 650350 3477061.2 1682635 1741286.2 1324755.3 1292539.1 1763920.6 399981.7 1911487.9 717897.5 1398393.3 1062208.9 814821.9 559095.4 926809.5 1524171.8 383652.9 1242498.1 1287503.8 1454911.2 1250914.7 1185979.8 1087267.3 1233112.2 2308531.6 1977299.1 710624.1 1823982.3 232736.7 2451216.4 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326740.3 668125.7 116662.2 613494.5 33540.7 81896.8 0 236855.5 204352.7 0 0 941171.7 0 50312.5 497682.2 527577.1 93529.9 377906.8 687167.7 843720.6 168245.9 515324.3 373492.8 146735.2 215267.1 143477.1 231241.7 574233.1 0 374181.5 46174 295332.2 0 0 0 0 0 0 0 545256 660632.8 68048.8 176153 80662.5 148910.7 0 278028.9 188743 0 128174.3 0 100648.6 289882.5 625906.6 0 744291.5 827993.8 47949.1 0 0 99522.5 454943.1 509027.5 0 86350.5 289416.1 217173.7 0 34791.7 213935 0 317776.6 15754.5 695217.8 0 29554.6 0 196022.4 684440.6 0 0 0 0 494.1077_43.5 - - - - - 494.1077 43.5 4 494.2467_46.6 0 0 0 315559.9 0 0 0 0 0 0 0 2241208.9 0 1222425.8 0 416515.8 0 85477.4 0 0 0 1325502.3 0 0 403897.7 0 1263649.4 0 1424242.1 0 0 0 0 0 2861892.9 0 0 110553.2 0 0 0 2840788.3 0 0 0 0 374926.7 0 0 0 0 0 1828325 0 1128054 117383.1 0 0 0 0 973976.9 0 0 1133311.2 1051252.1 0 0 0 0 0 432371.9 0 0 0 325103.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128345 0 0 0 619835.5 0 0 0 0 0 0 0 0 2707322.2 0 0 0 0 0 0 0 0 0 0 0 312476.4 0 0 0 0 0 0 0 474116.7 0 3605300.5 0 392320.9 0 0 0 0 0 0 0 0 0 0 508959.1 0 0 0 673444.5 350422.5 0 0 291929.2 416799.1 0 0 0 0 0 646378.2 0 0 0 0 0 3471716.5 0 0 0 0 0 795161.6 438023.1 0 0 0 670618 0 0 0 3811180.1 0 0 0 0 243072.4 342003.5 358487.4 344384.6 0 0 0 0 0 658164.5 579007.7 0 0 0 0 0 0 0 0 519348.9 0 0 0 599350.8 1057869.4 1316987.8 0 0 539763.7 0 0 2028625.2 0 196620.4 886598.2 440068.6 0 0 0 685086.6 0 0 0 0 0 3207668.3 0 0 248716.2 1207525.9 0 0 0 0 0 0 310218.1 0 0 0 494.2467_46.6 C13783 UCL 1684;610-Diaza-3(13)8(14)-dibenzena-15(14)-diquinolinacyclodecaphane M_[-0] Unique NA 494.2467 46.6 2 494.2845_65.8 0 0 0 0 0 0 85387.4 60398.9 0 80634.5 0 159864.2 109625.6 98283.7 0 81950.2 0 0 0 0 82805.2 0 0 0 0 0 0 0 0 0 0 0 0 87016.9 1108459.7 0 0 0 265933.9 130235 0 137277.2 0 0 104901.3 0 85672.4 216549 0 0 0 0 0 0 0 0 0 0 0 194574.2 0 0 0 0 0 0 0 0 0 0 0 79053.4 0 59233.3 0 0 118270.6 0 0 0 0 0 0 0 0 0 0 0 339534.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307815.3 0 197514 0 0 0 0 126262 61044.7 34255.1 0 420297.2 0 0 0 0 0 95925.7 0 0 0 0 103315.1 339300.3 0 181464.5 0 164661.1 0 0 0 0 0 249494 106850.3 0 143738.2 353276.8 0 0 0 0 0 0 0 0 0 0 896386.3 0 0 0 0 0 0 98330.4 0 64509 0 0 0 0 0 0 73424 0 0 0 92504.8 66477.9 0 90316.1 0 0 0 0 77332.2 0 0 0 89234.2 0 284973.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444853.4 0 78294.2 0 179919.1 896784.9 0 0 0 59769.3 48072.1 275068 0 0 8223.8 472216 0 0 0 0 52585.8 0 0 0 210677.5 108057.7 0 0 0 0 137749.6 37318 0 0 245177.3 0 46664.8 0 0 0 0 494.2845_65.8 C07222;C17705 Mibefradil;Antibiotic JI-20B;JI-20B M-H;M-H Multiple NA;NA 494.2845 65.8 3;3 494.288_180 0 505196.1 500311.5 496978.7 0 195650.9 0 0 0 0 744142.2 0 0 144773.1 0 0 0 0 0 0 0 0 0 429589.8 0 534346.8 560003.6 124250.1 0 534695.5 0 0 184536.1 0 397981.7 221588 150153.1 0 329457.1 0 0 0 0 0 0 218399.3 0 222260.9 499150.2 499248.1 698221.2 544982.8 516397.1 499010.7 0 0 0 0 0 300560.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493078.3 609649.1 0 0 0 0 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67585.5 58094.3 197246.3 65737.4 71865.3 60438.9 85888.1 85489 166913.2 133588 55963.5 134815.4 166872.7 138711.5 64937.9 54926.6 90326.8 61020.7 30539 93299.2 47088.2 80211.4 88116.8 98027.9 63376.2 75310.1 104839 29064.3 84820.1 37421.6 80569.2 93848.6 80737.4 64676.6 149948.8 102141.9 101267.8 81306.2 74045 116425.6 129150.8 92346.9 91812.1 0 107763.4 87595.7 143742 69177.7 66969.5 69840.9 95273 78598.5 121711.7 84068.6 63618.5 142945.7 0 77751.2 0 494.9687_159.4 - - - - - 494.9687 159.4 4 495.049_193.7 0 0 0 0 240363.9 0 0 0 0 0 0 0 0 0 0 430159.2 0 0 0 0 0 0 206863.9 0 0 91075.8 119083 0 0 0 0 149864.7 0 0 0 0 0 0 189857.9 0 238476.4 187655.6 0 0 0 155426 193074.3 236658.9 0 116497.4 0 236080.1 200556.9 136885.4 0 0 0 0 234711.5 211158.1 0 0 0 0 0 0 0 192057.6 174328.4 221141.7 0 0 311751.9 189280.7 189344.5 186973.3 470114.1 250554.6 0 0 0 283499.9 0 338148.9 189959.2 96642 141348 114931.6 235100.5 191471.6 108343.7 0 243563.7 0 179130.7 86402.5 224873.8 0 50645.1 0 0 191937.5 144699 295649.5 0 129663.6 0 0 0 0 216378.6 158882.8 0 0 281549.2 108227.9 0 330619.3 0 74874.7 141262.2 0 0 44936.9 120272.4 0 263892.9 160422.1 0 241169.5 126466.9 0 148750.1 121835.9 219893.2 263896.9 116011 428285.5 215372.1 0 184972.7 0 198400.4 322124.5 0 190335.9 167546.7 175322 315536.6 0 96509.6 44543.8 341894.3 316884.2 405575.5 0 141970.2 359638.8 204278.4 0 170786.8 131814.5 147698.3 341911.5 176575.7 0 190417.1 147015.3 95985.6 124782.2 132153.7 242294.3 43310 190009.4 76387.4 0 0 46053.6 377652.3 0 251996 315561 230107.2 0 217390 192071.1 128689 293826.1 357612.9 205334.5 305562 193511.9 229384.9 197574.2 0 229186 113840.9 327334.4 191325.3 192932 97218.9 180475.9 75937.4 97097.9 204869.9 107282.6 181034.2 307511.8 274283.7 446197.8 348918.1 0 103340.4 311193.8 307737.7 388981.2 0 233226.3 192243.1 223707.6 263258.2 175898.5 146082.7 158176.7 243672.6 289562 146130.7 166675.9 95573.8 276085.5 184628.7 327626.5 81247.8 133963.8 275951.2 340956.9 154967.6 101250.8 431691.3 314505 62332.1 190201.2 287125 79934.9 139419.6 270264.2 140958.3 495.049_193.7 C03486 CDP-N-methylethanolamine M+Cl Unique NA 495.049 193.7 4 495.1008_43.1 0 0 0 0 501839.9 0 209991.3 261872.8 568686.7 490644.7 782465.3 544378.9 371186 480428.8 562730.9 562193.6 376762.5 505313 763378.1 291734.1 256647.2 356074.2 0 812708.1 0 0 0 0 251087 627134.5 537061.8 293536.2 437857.5 260728.1 1375813.7 450586.9 831046 0 1061539 596433.1 646892.3 889093.5 444989.8 419164.6 549037 479291.2 530087 941862.6 0 0 0 0 0 0 725119.9 0 581653.5 791472.4 233543.7 283405.8 559829.8 682240.5 0 849740.2 0 644450.5 0 215578.8 237683 0 0 0 595761.1 0 0 0 559671 652524.5 329487.2 263640.4 0 233652.3 409326.1 213196.5 692666.3 568766.6 601138.4 0 596392.8 0 791041.6 1080565.6 792748.8 0 263526.9 563257.8 208085.8 0 0 0 0 0 0 596989.8 724310.7 786647.7 251509.5 0 352224.3 435928.5 0 663854.1 0 370631.3 1090493.7 276679.4 461119.1 349285.7 0 273310.8 383350.7 456502.2 842298.2 0 276987.6 0 696165.8 628265.1 956237.5 591367.8 680970.2 788723.9 382655.7 1189010.6 425152.7 653088.5 477863 0 366998.9 561247.3 810004.9 99285.4 332574.2 0 573038 292574.1 0 0 0 0 0 0 0 283097.2 584810.3 0 358890.3 602057.8 336808.2 112491.9 678237.9 505267.3 0 118061.8 1019170.8 0 358209.5 771643.9 507944.2 457259.5 274478.5 524910.6 660193.6 0 0 870983.6 0 279050.3 108676.8 787833.9 517624.2 407610 769771.2 638354.7 750894.9 711042.2 696440.2 803855.4 449579.4 483377.4 835608.4 749306.7 429867.7 726241.2 136243.1 787415.8 0 0 0 0 0 0 0 1013961.4 819280.5 334554.4 382839.4 285040 499004 0 601940.2 554030.7 0 333279.9 0 377455.8 414568.6 674671.8 189142.1 913411.5 816530.7 509097.1 0 0 633702.6 697093.8 718297.4 0 0 531885.5 593375.8 366792.3 322797.7 0 0 0 299627.7 932899 0 314175.6 0 823815.1 886810.4 0 0 0 71748.6 495.1008_43.1 C00647;C11239 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate;MK 571;Verlukast 2M-H;M-H2O-H Multiple InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N;NA 495.1008 43.1 4;4 495.1194_46.2 938928 0 147826.4 168742.4 2070694.5 1263402.1 982251.4 1595263.3 2621510.4 3373106.8 1202681.7 2250315.2 1005453.2 3236352.4 1102032.5 2926684.8 2822909.7 3030038 5363795.6 2005017.4 2759325.1 1580723.8 677182 2770999.8 638022.3 0 0 3722967.1 1477401.5 1273697.7 3393946.9 1659415.9 330014.5 2478767.1 5463775.3 268086.4 2962554.6 704921.8 3640196.2 1181517.6 2679650.8 2567349.1 1411241.6 2110143.1 3692890 1441494 3503655.2 3757159.5 0 0 0 0 0 0 2993362.7 432213.7 1776747.8 1911051.3 2004163.2 1391658.8 3174234.5 1959782.2 291193.1 2967483.7 3550422.7 1207247.8 2324205.8 823720.7 1894277.6 505079.7 1847113.3 950573.8 1393832 2239178.6 0 0 0 1630988.7 2336040.7 2030108.9 6147616.9 1646653.5 558642.2 1688051.7 4739018.3 2147430.2 3868806.2 535047.4 1670339.7 433599.4 3666152.3 5358464.2 2419467.8 2303493.9 1786345.7 2367866.2 2515007.6 0 0 0 0 0 0 1041250.6 5473142.6 4982739.8 2070603 1013436.9 0 1756941.6 2668363.2 2812875.4 2933056.3 1251134.5 2787840.7 703893.1 1589921.5 538086.3 1253426.3 2638897.7 2184163.4 692608.8 2044572.5 0 2592516.3 2429913.7 1959295.8 1826010.8 2272546.5 1413849.3 5375161.9 1801743.5 1404050.7 3673688.2 4977320.1 1756604.1 1776529.5 0 2464856.1 0 2544133.8 1051865 1741898.5 1030651.4 3494099 2404499.5 0 0 0 0 330452.3 394480 4574204.2 1127859.8 1981895.6 1643208.1 2690466.8 4680193.4 3793650.1 2016541.5 4655306.3 2278488.8 1745635.2 1731027.2 2181628.3 3275568.6 853425.3 1126775.9 1791081.4 2601995.1 1291803.9 2366351.6 4734722.4 312730.7 379359.7 1416724.6 1798784 2276326.5 1680584.3 2099328.7 1858256.2 2052013.5 1347830.2 1611372.6 3028975.1 2213050.6 3022742.8 2665707.6 1069661 1262903.5 2105668.6 1740146.8 6532284.6 3406103.3 2397684.6 1783872.4 390460.4 644596.1 0 0 0 0 608808.2 2331721.5 1820304.7 756567.5 1199993.1 2474263.4 1936423.1 4598784.6 2008206.4 2184102 1091360.5 2088723.4 2096477.2 1647883.3 2679485.1 5406037.6 1450370.9 1649366.2 4022691.5 1413582.8 0 4920621.1 2053455.6 1538676.2 2503005.3 1077647.7 1048946.9 2420896.4 4979217.7 2388759.5 1892147 1014432.5 0 1638738.1 1038776.9 1921537.5 4839336 2345277.5 723779.4 2505762.4 3851597.1 366302.9 390342.2 0 1190596.4 495.1194_46.2 C13055;C14803;C14804;C14805;C14806 Oxytetracycline hydrochloride;OTC;1-Nitro-7-hydroxy-8-glutathionyl-78-dihydronaphthalene;1-Nitro-7-glutathionyl-8-hydroxy-78-dihydronaphthalene;1-Nitro-5-hydroxy-6-glutathionyl-56-dihydronaphthalene;1-Nitro-5-glutathionyl-6-hydroxy-56-dihydronaphthalene M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=RQCSOWVLCHNLLC-OXRGNXONNA-N;InChIKey=FCTXJUPCCZHZHU-OXRGNXONNA-N;InChIKey=SFJZEQDXMXSLGC-ZXBPQPGPNA-N;InChIKey=ASZHPHJDCUIIBF-ZXBPQPGPNA-N 495.1194 46.2 2;2;2;2;2 495.1875_59.1 0 0 0 0 123887.5 174290.8 90284.5 0 254521.1 174080.8 125845.1 160203.5 115810.7 0 118175.4 0 0 0 0 0 0 133140.6 97556.5 167769.2 0 0 0 96176.8 0 100025.6 128500.2 0 118849.7 0 188970 375033.9 133138.3 0 218654.7 339706.5 668862.2 824487.9 0 0 0 302980.5 0 520927.5 0 0 0 0 0 0 201849.2 286644.4 297481.3 156858.5 0 160697.9 0 168264.3 294240.9 0 364628.4 0 0 0 0 0 172035.2 0 0 0 0 0 210388.6 353856 0 0 0 56824.9 0 110193.4 0 0 0 0 0 0 126027.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117945.4 51198.7 90123.1 0 0 0 190534.8 0 0 0 306603.3 0 0 53118.3 74934 0 0 0 47234.4 273649.4 244291.9 0 0 742686 464366.7 0 0 517743.3 73624.2 0 0 254126.5 391287.2 0 0 372058 0 0 0 0 0 0 0 0 0 230570.1 0 0 65895.8 0 0 0 165473 311680.2 0 0 402424.5 184056.8 192489.9 13567.5 190349.1 0 0 0 0 0 0 338470.7 0 0 155725.6 337880.3 0 241663.8 83213.5 331744.3 315561.5 0 0 0 0 167579.3 0 0 0 889754.8 0 206882.4 0 0 0 0 0 0 0 0 7661.3 0 354949.4 249064.4 840603.6 0 232593.8 288049 130229.3 0 0 203895.4 0 160313.1 106684.8 180634.5 522856.6 0 0 0 0 328896.8 184154.9 0 128588.7 244875.6 0 0 0 166990 0 144615 0 408029.2 0 0 74456.3 205085.2 344713.8 0 0 0 0 495.1875_59.1 - - - - - 495.1875 59.1 4 495.2205_103.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22779.3 0 0 0 0 0 0 0 0 0 0 0 0 108910.9 0 0 0 98651.3 0 0 87954.4 0 0 88337.5 0 0 75069.8 0 0 0 0 0 0 0 89047.1 0 0 215661 418273.1 65877.1 0 0 0 11840.3 0 0 0 30967.7 81914.3 0 55316.2 0 0 0 0 0 0 0 76301.8 0 0 48749.4 0 57092.8 0 39229.1 0 56777.6 0 0 0 0 0 0 147232.5 41709.6 0 0 0 0 0 0 7882.6 11675.8 33773.1 0 84282.1 0 159538.4 36518.2 39147.9 144047.7 16964.2 0 71579.5 0 0 110272.4 57811.7 0 0 74390.8 0 182831.1 109771.6 0 195292.4 0 0 0 0 0 0 0 0 0 0 55307.7 40884.1 0 20250 125973.1 0 7470.9 399212.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37457.3 0 0 0 0 0 0 0 0 93482.8 0 0 0 0 0 134201.7 45831.4 0 0 0 0 0 0 0 0 29376.2 0 45099.7 0 0 0 39623.3 46282.5 667655.4 0 0 0 0 50029.5 0 0 0 0 0 0 0 0 0 65216.6 0 41606.7 0 0 47129.6 0 0 0 33034.4 0 0 0 48682.3 75275.1 67910.7 0 0 0 0 495.2205_103.4 C08760 Glaucarubin M-H Unique InChIKey=LZKVXMYVBSNXER-UHFFFAOYNA-N 495.2205 103.4 3 495.2449_278.7 4920843.2 0 1363147.5 0 0 0 0 0 0 0 1560662.6 1289402.7 0 0 0 0 0 0 0 0 1869840.9 0 0 0 5509304.5 0 0 0 4510705.4 0 0 0 0 0 0 0 0 2156030 1907441 1590024.3 4663869.5 2559539.3 1856582.4 0 1610860.5 2282901.5 1724570.1 2353705.4 2308136.3 3040981.8 1700260.4 1146777.2 1199095.1 3462475.3 1753831.1 2067502.2 1706354.5 2512519.3 3595711.9 2230973.9 3924527.9 0 0 1754151.5 8013387 0 1337779.8 0 1835687.5 967728.1 3101765.1 1302569.7 3164526.7 2321838.6 2450213.1 1361669.9 1066725.6 4151371.1 1840546.2 3944480.4 2597464.3 2681717.5 3420733.8 2534921.1 1713239.3 2971275.2 2131630.2 2892833.7 3639189.5 2615704 3220760 3646735.4 3411707.7 3055440 3756668.1 2585332.8 3123971.4 2483625 2316201 2525738.5 1913042.1 1808991.3 1620275.5 1873590.8 1535159.8 2086830.2 2090370.7 2043434.1 2155572.8 2639075.9 2240903.5 1663827.5 1730784.3 1985128.6 1227465.3 1554102.8 3308437.7 1866884.3 1518695.8 2036483.6 2332931.5 1378249.1 1752569.3 0 1926619.9 3226401 6050701.6 3283381.3 3200049.9 2719556 2657871.6 2373440 2509704 2289392.3 2259658.3 4566650.9 4876213.3 0 5461149.8 5436239.4 3327493.9 3127978.4 3426649.8 3683878.8 2725934.8 2369086 6649948.5 1636671.4 1487816.1 446969.6 935030.4 1513039.8 4161333.3 3502753.3 5660250.8 4129683.9 5534093.9 4927492.2 1642459.9 3773612.8 1377298.3 2811261.4 3123280.7 2731430 3452286 2684300 2453432.6 1465807.4 2644753 2000972.7 2589793.3 2132322.6 2676867.2 6689372.1 3089658.5 2105692.3 2257595 3886178.5 2994189.3 1259292.2 1571541.9 2745206.2 2469383.1 1899767.7 1226916.9 3624006.3 3070015.5 2784657 2343209.9 3224957.2 2673958.9 3556124.3 2232069.6 1621359.7 3590531.9 3043571.8 2720075.3 1986715.8 298648.9 1279746.9 1490507 1604304.6 2446155.8 2645940 2201412.1 2571029.4 3486126.4 4487238.5 2759035.6 2831984.5 4434100.9 4309323.4 3922722.4 4491036.3 2520894.2 2528068 1817227.9 2968056 3757893.5 2652622.6 2372099.8 2594815.1 2622596.2 2683650.3 2933877.3 2814375.9 2892349.8 1985978.9 2653768.6 922905 1104550.1 2320656.7 4599534.3 3033248.4 0 2545154.3 7967752.1 3800052.6 2173548.5 1371656.9 3240788.3 1758287.9 2439731.9 908809.2 827480.8 1716181.4 3251798.9 495.2449_278.7 C01552 Amastatin M+Na-2H Unique NA 495.2449 278.7 4 495.2595_85.1 180071.9 305881.6 128901.4 0 290041.7 684620.7 1569656.2 0 1577713 533430.8 714946.6 974860.7 590558.7 215397.9 582709.5 91501.5 480064.1 411031.7 368338 0 243207 267123.2 1402291.6 716665.9 84551.3 118163.4 165186 283382.9 306764.4 538227.3 191597.3 332101.9 97078.4 149669.8 409950.7 68143.7 681563.8 55983 205845.5 696303.2 1939413.3 1115929.9 582235.9 227265.3 552090.5 1263660.4 151346.4 162113.9 168150.7 134280.8 144715.3 301153.6 215093.8 297352.7 385490.7 157200.9 732702.5 731269.7 1654126 546590.2 459484.9 284057.1 356727.9 405208.5 206375.5 226887.4 1547875.5 0 1680985.2 219711.4 105048.4 210015.8 228333.8 361029.5 177163.6 200291.9 0 321373.8 251327.8 122693.9 360945.2 148039.1 425277.4 100055.9 313121.6 1236160.6 73447.1 244064.8 454420.7 0 1263603.9 369872 603067.6 637214.2 0 436959.2 0 342266.4 144663.8 193665.2 134669.6 173783.5 62728 486183.9 1125421.7 1256555.5 162264.8 138280.5 1152683.6 459517.7 281827.4 568868.4 136531.5 175934.2 0 741221.9 583368.6 165881.7 222791 0 266742.4 282442.9 206089.9 138997.6 0 66012.7 366061.1 232949.3 0 594478.4 150239.9 1956811.4 564735.7 166993.6 0 1484432.4 0 0 0 993398.2 435110 856941 320859.8 165963.3 550006.7 55298 219703.3 0 260316.5 196912.7 307083.4 0 320636.3 0 140738.9 0 375070.7 1266245.8 829252.6 219925.2 341197.2 526940.9 374207.5 0 995101.2 1211224.9 0 742534 0 504164.5 15166.2 0 313346 0 0 248094.7 547197.5 302269.6 1563871.5 326662.7 0 431515.4 817117.7 95576 0 615196.5 138048.8 100400.6 1379845.1 0 428967.4 958158.1 678766.5 0 94201.6 320357.3 439200.8 0 0 0 0 0 585531.2 1070582.2 412480.6 652296.1 364232.1 452906 791852.2 0 1037062.8 1353229.3 343000.4 55788.8 820850.8 0 0 597058.2 0 13481.5 621458.6 365073.2 0 0 499715.9 0 426051.8 949976.8 102199.2 355908.8 754967.2 339909.8 30305.8 753465.7 0 467942 595263 0 0 0 0 0 303276 0 90916.2 0 0 495.2595_85.1 - - - - - 495.2595 85.1 4 495.2601_231.2 0 0 320546.9 0 37053.1 180323.4 24898.5 0 93665.4 247472.5 216403 40916.6 155352.6 34068.7 170591.4 51356.2 126486.8 50125 387141.2 0 74298.9 274046.5 13251.1 67516.4 55929.8 220436.5 147703.7 117140.3 351027.8 195690.6 106861.4 121838.8 27466.6 58821.8 116646 39124.6 500135.5 41383.8 582550.8 401761.8 7929 201003.4 585118.2 266192.1 301038.2 316049.5 199554.8 134255.6 324296.6 242950.4 253384.3 210429.1 421641.2 222605.3 346683.8 107083.2 356754.6 15058.7 179144.2 164143.8 90960.6 0 146849.6 220293.4 1433.4 0 261684.9 0 100990.9 0 0 0 77943.5 344976.4 291363.9 359244 0 177872.1 0 184935.5 0 314176 65972 175021 224855.7 282862.3 4292.2 312509.2 188113.5 0 87386.9 510967.5 71564.6 251827.1 0 0 374059.1 258062.7 180596.4 303358.8 210756.2 189700.9 247004.1 151803.6 43079.2 106635.8 297043.7 169298.9 71978 86206.4 312174.9 92429.6 904053.5 0 0 69188.3 283911.1 160871.5 321383.5 0 17256.4 261327.3 184167.8 0 0 232340.5 113367 0 0 78819.2 33468.9 168589.7 298519.7 220363.5 0 156727 0 0 0 51460.1 149278 248786 27527.7 0 284310 136277.8 122160.3 0 199072.2 140504 80167.1 710819.7 289597 0 198671.4 0 335511.1 119959.1 568467.7 392172 548453.5 85720.9 115567.3 0 142079.5 265934.7 0 278003.5 109093.1 70161.7 55814.1 293053.7 85130.3 0 170829.7 0 97294 60453.3 191096.4 150011.4 0 81955.1 138194.2 51774.8 0 184407.5 47944.3 117336 95622.1 0 127907.4 116368.7 227482.6 0 61678.5 140737.4 105342.3 0 0 0 86572.9 0 344444.1 98767.4 59249.3 41536.5 59859.2 137401.2 19153.5 0 111933.4 39952.2 323703.2 0 32939.2 0 0 347613.3 360106.9 204722 208452.8 40711.8 0 0 18622 0 378878.8 93706.6 166543.5 192389.2 0 42889.2 287114 152234.2 0 349282 196377.8 0 0 0 343182 0 0 0 633596.2 0 0 495.2601_231.2 - - - - - 495.2601 231.2 4 495.278_122.6 542422.2 0 302983.8 349586.7 484767.9 455175 386603.3 0 798056.7 813115.8 923047.2 446740.2 150740.7 665599.6 378106.7 113313.2 247126.8 496137.4 1443621.5 0 642075 694082.8 335891 308239.9 677869.3 469988.8 444921.6 1109037.1 681118.6 1058221.9 461746.9 0 1153206.2 588147.6 1575299.3 986305.8 354198 468902.2 481021 342131.6 539547.2 457948 165110.1 5437 772078.8 550509.3 103615.3 914350.4 257010.6 349491.2 434648.4 223138.7 481778.2 518289.9 811242.6 491703.7 563299.5 589861.7 1136349.8 1059994.7 424389.9 801896.5 297546.1 839847.9 485736 0 371972.5 215323.7 1143492.2 90697.4 653970.7 628988.6 1061153.8 655277.7 492137.1 465629.4 319238.8 1083147.4 259240.5 207348.1 717682.8 8771 706931.2 1281831.4 350279.8 218090.1 411340.7 265479.3 1282082.2 251396.2 349059.9 387945.6 349742.2 558286.8 1264774.2 172310.2 0 406682.6 305434.5 435161.3 453948.4 444380.3 399564.8 280688.2 118860.8 217909.4 390023 1162444.7 640220.1 501991.9 335413.3 719141.5 272140.7 279882.5 0 939198.6 238722.9 445804.9 1276535.4 79927.8 737485.4 316706.7 1554195.6 274079.4 0 573109.7 430217.6 1221014.7 226045.5 408410.5 585714.1 787960.4 446446.5 1035086.7 414999.8 849183.7 406082 138485.8 0 763809.6 209613.8 1166003.2 669721.7 0 531551.5 795774.9 559952.1 517643.9 378127.4 250044.7 256791.3 234994.2 162583.6 0 1366330 0 0 266310.4 120015.8 1118003.3 1140103.3 529942.3 217195.8 291361.8 694613.9 1365937.4 548523.2 1138871.8 574350.1 0 465851.7 333977.7 1003563.9 0 337661.8 454452.4 288538.7 1045874.5 929133.7 327062.1 672429.4 525421.4 1071705.7 402245.8 133946.5 399166.1 595470.1 536434.1 810432.6 0 456056.5 501024.2 0 0 316162.8 335891.8 465909.6 414673 0 0 542410.4 0 578091 995782.1 473250.5 521853.2 475959.4 790911.5 303253 0 1494389.9 1526182.4 1011607.7 772473.6 228041.9 215675.9 0 210492.8 499387.7 435578.6 505767.8 368360.7 0 398449.1 733876.2 0 831455.7 259759.5 758562.1 273763.8 311836.1 264425.2 579528.9 743417.9 0 197299.9 1070849.1 0 0 0 282210.9 511039.2 443498.6 142532.4 298588.9 0 0 495.278_122.6 C09286 Absinthin M-H Unique InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N 495.278 122.6 3 495.2956_46 2613673.2 4227274.1 1456878.2 1776378 228682.7 638843.5 2051223 0 6363224.4 773580.3 2717431.3 7170429.9 880531.1 3389225 1645303.7 4386300.1 640337.7 316028.2 0 1939862.9 2114812.1 1556670.3 1933695.6 1683579.5 1236318.4 1591012.5 1005458.4 0 1648305.3 2438525.7 1080632.9 0 1219859.7 1706657.7 4885087.1 1338871.4 1495304.4 825136.8 1248323.3 1497205.6 4182520.5 7820527.5 1716190.9 2845698.5 679415.4 931105.4 3668488.4 625306.2 3020208.1 1192449.6 4012311.8 3617764.2 1595990.7 1669044.6 1050043.9 1178494.1 684540.3 1132109.2 2969164.2 641903.2 918650.1 627940.8 1109811.9 1215983.1 1327458.1 9660573.2 6159640.8 7948793.1 2859678.9 1834760 672631 1770885.2 1134170.8 2848187.3 1644991.6 1275898.4 3822709.4 1388659.8 429449.1 1333429.6 1609458.5 1432785.5 692001.7 57132.7 1392769 4636219.9 1554442.5 333888.1 657137.6 530438.8 4606983.3 1339520.1 3514120.9 3171120.7 155698.6 596922.3 538868.4 1450306.6 1632916.5 3524736.2 3207718.3 1671848.9 1680919.4 2167249.7 3753669.5 3970821.5 484504 847606.6 2853615.3 1382979 840882.4 797135.4 616923.4 649658.2 1554894.4 737719.7 2414954.9 381058.2 1246524.5 1904274.1 746430.6 441058.9 3266037.1 1708308.5 1165265.7 794636 784457.2 2777558.6 1619363.6 1195898.2 10537675.2 1317359.4 3936825.1 1016710.6 8962804.2 1936731.5 471292.5 0 2168551.9 2894285.2 1421727.7 908928.1 143768 1554608.5 1385521 1463130.8 2131977.6 2113540.6 3631755.4 2374868.8 1657667.1 1223175.5 1718087.3 1384935.7 2918856.1 10431734.2 1029011.6 1157070.1 991839.4 1631139.8 1929819.2 1715436 4729204.2 959313.3 1556762.2 2399819.9 1397831.7 2127359.3 849872.2 1343297 896317.1 877861.1 1897444.6 1662483.7 1308444 785272.9 5201796.4 2044089.5 2341423.2 1075555.6 1150195.5 1448778.5 2479747.3 1401382.7 1345793.2 946282.5 1222844 1135364.9 2251817.6 11410161.5 1415618.9 794490.2 2092294.8 1003165.6 1055473.2 1072248.5 1876068.9 2099425.8 1776354.4 2660032.6 1224993.7 1825820.6 466862.1 1198227.3 472854.5 670343.4 1063479.7 8926952.7 1764501.4 2285109.2 6150940 6395885.6 1617322 1020926.2 1594371 2357139.7 1386868.3 1321836.5 1057699.1 182740.6 1098049.4 1110980.3 922337.5 1058547.9 782685.9 1450369.3 1111001 1570587.7 1538290.6 2794683.6 979893.1 2482209.9 1073541.4 1541336.7 0 2084936.9 1585400.2 1243046.9 1976720.3 8795147.6 6592317.2 531792.6 1077713.4 1048105 1267267 2290444.4 1405677.6 495.2956_46 C08834;C16500 Polypodine B;2026-Dihydroxyecdysone M-H;M-H Multiple NA;NA 495.2956 46 2;2 495.3174_294.6 845867.9 5707685.4 675293.2 2284903.4 1094108.8 1481143.5 1105510.9 1538982.9 1553679.9 752146.9 1290935.6 929230.3 1066715.4 1301615.1 774472.3 832006.3 709152 1396615.8 415969.6 1048553 855996.4 1324908.8 856453.2 597872.3 744003.1 1511994.2 1421278.8 1369804.6 1602457.9 989097.5 1059295.7 764735.9 1546116.3 1591774.4 1568191.7 1550257.6 662516.1 1086366.6 2273751.5 3096027.3 1758197.3 1538700.6 1887682.5 1838549 763465.8 972091.4 1291111.6 3031795.6 3135486.2 2882365.3 6032074 4899621 3150980.3 2720452.1 2265588.3 2006302.2 1405812.9 2337447.9 1817414.7 2174376 3928245.1 1231424.1 597846.7 2365364.7 2142375.5 643368.6 34231.1 904338.3 489717.4 1061721.6 518579.4 1652426.1 362562.4 1812029.5 3061940.8 2699326.3 1242941.8 462044.8 864309.8 53828.8 1409372.2 1187220.9 2327893.2 1564091 690141 103251.6 496590.7 1190525.9 1407034.9 1483796.5 992792.9 2503075.8 2288347.9 1111385.4 1246233.9 1104947.6 57543.9 2340172.7 1405023 5761116.2 6399591.5 4999646.6 4487928.6 1289997.1 1245056 2058716.9 1139370.7 2996278.2 752470.1 708590.2 1210646.3 809477.6 1291465.9 1599862.3 626013.2 1697675.5 750567.7 632778.6 1305855.4 657863 1458529.2 625665.6 1446282.9 1284460.7 729688 837011.3 1883740.3 1601817.2 651276.9 1533530.4 1495016.3 535106.7 752722.2 838264.8 1806614.6 1267646.2 1033296 1086276.7 1263319.6 960708.4 2349798.8 804357 1793656.5 1303107.3 1196259.6 1280634.4 1799651.1 2391401 4060409.2 5144018.1 4492152.2 2013201.6 3046922.5 3391850.6 1662203.3 3187636.7 1505695.4 620092.2 1135322.4 1048636.6 1306937.1 2771933 1503054.2 867137.1 877156.4 759814.7 740954 793802.8 760930.3 1899956 548851.2 2487644.5 909087.7 2122970.6 1118949.9 2568971.4 710905 3098786.5 719972.3 558502.5 445664.8 1149491.8 1052231.8 788991.1 854868.5 1423151.2 758639.1 1502340.6 1327353.1 697159.7 1097759.8 2181089.8 1041582.3 850443.7 619581.4 421369.2 1009654.2 964546.1 5422610.4 4718230.3 2763738.9 2371954.4 443094.5 289660.6 1487132.2 47253 538695.5 2675780.4 781790.4 2921325.3 2949466.3 1855464 529307.5 3093887.4 98951.3 1927721.6 500989.6 1634197.2 1626918 1911967.3 437958.8 2137850.3 2508963.2 3295767.3 539197 2315496.6 2407628.6 1124066.6 427250.7 2167332.5 655746 2008901.3 977318.3 485124.7 1727468.7 1637802 1039474.2 1157962.9 1528449.7 127822.6 865784.2 496367.2 1936088.9 158958.9 796055.8 5310206.9 1777487 495.3174_294.6 - - - - - 495.3174 294.6 4 495.3329_187.1 0 0 11970.6 0 311204.4 459194.5 505239.8 0 396741.9 260604.1 634081.6 343864 116673.4 166127.3 327518.5 234106.4 330114.2 372472.6 204028.2 0 143487.7 386889.6 271873.5 232069.4 286053.2 56231.3 0 152289.6 213157.9 567976.3 316151.3 0 505107.3 87258.8 448453.1 468178 293055.2 259065.8 652477.3 415152.8 535712.8 481130.3 229042 86861.6 433991.3 524249 346557.7 445036.3 0 0 364987.9 0 214564.4 124234.2 249889.1 308678.4 419284.7 379161.2 259552.7 206587.5 0 238122.5 0 406445 211897 728011.4 532451.2 0 232161.4 0 347900.5 418564.1 151804.3 215041.6 174409 148803.1 467563.3 236563.5 260519.3 151057.3 358769 200468.6 733704.8 0 371402.8 616277 226289.5 633905.2 192148.2 0 413711.3 291092.3 190819.9 292545.7 0 318625.7 0 0 0 0 0 0 0 246407.4 0 383381.6 341638.7 194730.7 299234.4 283917.4 158651.4 321095.9 0 0 0 235327.4 382589.9 224512.4 344028.8 0 240392.7 455695.3 611828.2 0 0 337658.8 0 319208.7 308114.3 278841.5 270864.5 0 777494.8 766002.3 0 255010 0 0 0 358826.9 212690.4 206319.6 0 0 300502.5 398749.3 319919.2 0 0 0 0 0 570249 0 706144.8 0 0 372777.5 190929.7 198250.2 394222 266625.9 0 207438.3 520891.7 460463.8 0 270819.5 440740.5 331441 146560.4 177232.6 315849.8 0 0 459083.4 176597.3 187508.4 0 200170.1 203449.3 0 0 476052.4 193076.1 0 310391 169556.8 0 0 240409.3 0 711966.5 0 193087.5 194383.3 512169.2 0 0 0 0 0 318308.7 190916.1 439670.9 0 303670.9 199073.1 552499.3 0 405644.4 367935.4 259926.7 338758.6 0 0 0 248064.4 0 0 0 231674.3 0 0 121504.5 0 243995.7 184537 0 438296 0 0 0 0 0 211629.6 213274.8 665759.1 0 0 524980.9 0 0 0 0 0 0 495.3329_187.1 C04102;C11050;C11051;C19874 1-Palmitoylglycerophosphocholine;1-Palmitoyl-sn-glycero-3-phosphocholine;25-Hydroxy-24-epi-brassinolide;26-Hydroxy-24-epi-brassinolide;26-Hydroxybrassinolide M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 495.3329 187.1 3;3;3;3 495.3693_194.1 0 0 100844.5 0 174294.8 281176 260261 0 510897.3 0 222668.4 0 0 181474.7 0 0 0 163753.4 0 0 0 305628.5 261325.5 220975.6 200135.6 0 0 255586.1 702745.3 224418.1 252296.1 0 267159.1 1592399.9 0 213897.8 184272.6 0 275192.8 0 0 0 0 0 184131.1 164750.4 0 240271.2 0 0 178956.4 0 0 34832.5 0 0 0 0 279114.6 600601.8 0 0 0 0 737892 0 0 0 181823.4 0 235551.9 221737.9 0 76647.3 58103.1 86798.5 514331.7 513946.2 0 0 0 0 0 0 0 0 0 0 395399.4 0 0 0 274199.9 0 0 162819.1 0 0 0 0 0 0 0 0 0 0 112097.5 0 0 0 157125.7 0 0 0 0 0 88515.4 467913 453962.4 0 0 601722.8 0 0 0 0 0 0 237069.9 0 251337 0 0 157412.7 0 0 0 0 0 407070.8 0 31821.4 0 0 0 330490.6 0 0 0 0 0 0 349447.7 0 567473.3 0 0 0 0 0 0 0 0 179187.7 0 597608.5 0 0 139118.8 0 298612.5 310264.8 0 0 0 0 0 0 0 0 72142.4 0 0 531292.2 0 0 0 426952.8 0 0 0 0 471679.5 0 0 0 0 0 0 0 0 0 0 324976.4 0 0 331907.6 140048.7 0 0 487245.2 0 354128.4 0 0 0 0 205051.6 0 0 0 0 0 0 0 0 0 217294.2 0 0 0 294812.3 0 0 0 0 0 0 0 0 260490.2 0 0 0 0 0 0 495.3693_194.1 C10752;C10772;C10774;C17442;C18158 Aphylline;()-Aphylline;Lupanine;()-Lupanine;Matrine;Isomatrine;17-Oxosparteine 2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 495.3693 194.1 4;4;4;4;4 495.4442_24 439817.9 126853.8 634186.2 308842 339895 1626167.8 816684.3 167837.4 1034014.8 161693.7 203265.2 154603.7 1598877.2 527010.6 1569699.3 2102247.9 166836.9 202650.2 786818.3 266509.6 957991.5 1304190.4 1736592.7 194734.4 194919 129719.1 441066 542485.7 198252.6 908364.4 783636.7 1705395.5 736676.1 852782.1 143132.9 1556674.9 2032362.3 1080672.5 894011.2 1609873 1921125.8 1770908 1981000.2 424470.4 980616.9 1733526.5 175874.7 793456.7 175726.7 219232.9 97720.3 0 0 0 1008578.1 1654036.7 667126.1 237457.5 702523.4 813261.2 299149.8 1234081.8 217350.1 1066547.3 666227.2 249440.2 234473.1 188914.9 1917195.7 400516.7 1095350.6 941515.1 567776.5 494317.5 0 0 194026.5 518170.4 278085.7 1585499.7 249061.6 234293.1 1021003.5 272132.5 1088185.5 227238.9 2853728.6 320382.5 354556 1437288.1 263858.5 1731525.8 655184.8 1312227.5 1171180.1 1120578 1117869.8 373527.7 0 0 0 0 0 1081498.3 886910.3 145666.1 669916.1 737991.5 215197.8 1107916.6 408847.4 473216.9 1109043 902847.8 140211.7 227009.6 1096834.9 733476.2 161522.8 2657343.8 1552606.3 251495.6 1085872 1331644.9 215294.8 963124.3 1537014.1 624540.5 352816.3 166576 151596.1 1216424.6 519182.4 195707.9 1033385.7 2126199.8 179373.3 0 1328648.1 266983.9 118851.8 819607.5 1256035.9 2285669.2 665931.5 167796.7 0 0 0 0 0 331919.8 1485941.4 995599 140830.7 1414597.4 1133543.1 943280.4 1075500.6 410726.2 2173342.3 862071.1 1618626.8 1611362.6 1415079.6 5057.6 2014884.7 931855.9 1010184.6 748410.5 1658119.5 969458.1 1336240 0 523429.6 1604244.3 1680824 0 627501.7 587761.2 1453267.8 734945.6 812897 1527208.2 386127.2 1121612.4 37229.2 637493.1 0 1022913.4 1310634.7 228645.3 499537.1 424512.3 748096.5 1832948.3 56598.3 260201.9 4716.4 0 1917884.7 0 436181.8 1331371.2 243362.8 1259126.9 516262.7 762502.7 470287.1 236352 902022 422713.6 240391.7 1027028.8 260813 817368.3 229334.5 1478648.8 886152 1009266 632702.7 429137 0 0 252621.3 918685.2 247054.4 210468.2 223584 222033.8 493453.1 1555289.7 1146486.7 1781800.9 0 743224.1 196040.6 544843.6 1365040.3 282749.6 808008.2 1143133.5 3036769.6 273586.9 273508.7 1141643.5 2087435.2 495.4442_24 - - - - - 495.4442 24 4 495.6802_24.2 4298461 1317256.6 2678851.4 4822481.9 5954184.3 6282071.9 6067282.9 4505971.9 5387256.3 4416099.1 4618375 6713610.5 5297688.4 4649054 4935087.8 5161758.1 8121062.7 5553388.4 7855863.9 6479347.8 10890177.7 4911800.5 6010450.4 8514145.3 8069956.1 2799875.5 4789275.5 4747457.9 7202440.6 7483160.7 7012813.2 4893799.1 7595648.2 8298016.1 9386695.6 4031089.6 9158903.4 5514561.7 5469619.3 5735477 8112483.7 8408892.2 5081472.2 5672273 4435907.7 4286571.3 6129601.9 6193745.7 2749447.6 1738853.5 983049.7 3597126 2020596.2 1795206.2 7103814.3 8939782.8 5578934.2 6311907.1 6402351.6 7837628.1 5909884.5 7596896.9 2544248 5578201 7883013.5 9439676.7 4229775.7 6881897.3 9116575.7 6163236.1 4213839 3258423.4 6448476.9 8886386.1 1546576.2 2949358.6 6204036.5 8309859.4 5145327.8 6668336 7202804.2 8123129.5 8465386.7 6692659.3 4028007.6 3754065.4 5634078.3 4633181.5 5275887.4 3715473.9 6674601.3 7400582.4 4186427.3 4840756 7366869.2 4420310.4 7134957.7 1166545.6 4098776.1 7088384.3 11065891.3 1525687 6798197.6 5727388.9 4828718.3 6930595.1 7454255 6298999.2 5847361.8 5446432.6 5588057.1 3566301.8 5177994.1 3837116.5 5649079.7 3296814.6 9699962.8 3420068 5175416.4 4822548.6 2081541.7 8682207 4634233.3 2390087.5 7184517.1 6047272 6172783.4 7041579 5816949.3 2923686.2 6902911.8 4559562.8 7494626.8 8285699.2 7999321.3 6016970.8 6376627.6 1536036.6 5700846.2 4170656.8 5912881.4 7804705.1 4435675.9 5732333.1 5827077.6 9167982.1 4634860.6 3737108.2 10738814.8 7923944 2287425.4 1848152.2 4157620.2 5364737.9 8768524.7 6671239.3 6650789.7 4445811.6 3960858.7 4478139.5 5236153 7403424.2 6586862.1 5323036.4 9757418.8 8525168.3 5881725.2 5832344.1 5898081.5 6873075.2 6550668.7 3236101.6 7729351.5 2724755.7 3239259.2 8842692.4 9682014.8 9202788.2 6621271 3298874.8 7552836.7 5429573.2 6598695.4 8388663.3 4328121.9 6570203.4 5170691.8 4431937.1 7989317.2 7946694.3 6219288.4 6211474.1 2494223.2 6381419.1 6780959 2683756.3 2636735.8 4172661.5 1797468.4 2574168.2 1785435.6 2622280.2 8051469.8 6868413.5 4816573.4 3504317.3 7471624.8 4909170.3 6215358.3 7297727.4 7118000.2 6379649.5 6754909.7 6690098.1 7555122.3 7664738.2 6931244.5 7207443 5039541.3 7785877 4047812.3 5433835.1 2167787.7 3125411.4 8230130.9 9036882.4 7531206 6678858.3 7447049.3 6924189.4 8299092.5 1726272.6 8428783.7 4064854.8 6783771.8 7551413.4 6533817.5 2389229.2 5407795.5 9415424.7 7017490.4 6583288.5 5935968.4 4150877.8 1550465.4 1910705.6 6988813.1 495.6802_24.2 - - - - - 495.6802 24.2 4 495.8631_195.5 55481.8 0 0 0 0 0 0 0 0 0 0 0 106795 189282.1 0 0 286737 0 0 146681.4 103591.8 119940.2 176746.1 86064.7 0 0 0 0 0 0 139201.3 0 0 84460.4 71814.9 0 0 0 150214 116997.3 0 148189.4 0 0 0 0 0 0 0 0 0 0 0 143744.1 181126.7 0 0 137189.7 196140.3 248460.6 89367.3 0 0 0 0 89854.2 0 0 162497.2 0 0 141291.6 190104.4 53856.1 0 0 72988.9 153889.5 124691.1 0 0 157283.4 56353.5 0 0 103207.8 0 116929.5 0 185463.7 0 0 0 98048.3 0 0 0 0 0 64545.9 0 0 0 0 0 0 182291.6 0 0 141179.5 0 0 0 0 0 45787.4 89324.4 75512 146882 177865.3 116973.3 0 0 0 0 0 201319.6 0 66177 0 192143.8 125941.6 0 0 109897.4 0 201674.4 130787.9 107464.3 145744.1 131777.1 0 37126.8 0 0 0 0 0 0 0 0 0 0 185901.9 146260.2 121162.6 0 237931.5 208857.2 145199.4 104772.4 139079.3 42486.5 144641.4 62334 0 192057.8 0 0 0 155212.2 136957.8 60274.4 86152.6 139722.9 0 0 131370.7 217377.7 0 0 81397.7 104634.8 87954.1 107032.8 0 58854.4 121714.9 90624.8 175374.3 0 200633.8 91811.4 77365.5 241947.6 173192.7 0 0 0 59531.6 0 192493.2 194269.8 77353.4 88021.6 0 135536.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99654.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495.8631_195.5 - - - - - 495.8631 195.5 4 495.9252_32.1 1236265.8 0 0 0 1457368.5 0 581545 1703203.7 172010.8 2253013.9 1219016.4 943864.4 2349458.3 1350570.6 1619602.9 983116.8 0 0 1361196.1 1316190 1009062 658254.6 1196092.4 1022295.6 1236874.7 0 0 166528.2 1309484.7 1371243.5 495666 1219243 923959.3 708713.9 619944.9 642227.1 1132134.1 1715803.2 1098428.9 2300439.6 2054564.8 614290.6 1648336.2 1004872.9 390153.6 0 860801 0 0 0 0 0 0 0 1706402.5 1103724 235301.5 0 705648.8 0 0 901191.2 785140.7 898784.8 0 1205702.5 0 1970881.2 0 1227255.2 964524.5 972422.1 1450582.9 724315 0 0 751539.8 406137.4 0 907233 784622.4 0 0 1439024.2 0 900908.2 1166124.7 1111628.2 673153 1969682.4 2387833.9 2896868.2 1003118.7 1162093.1 976087.8 1015349 876778 0 0 0 0 0 0 1070530 0 0 421324.7 622824.2 1680484.1 0 860861.5 1979670.2 0 1367161.4 0 703751.2 1126435.1 1294226.7 1106347.6 1508208.3 1264966.1 2091909.5 1506801.2 0 975056.8 977303.7 0 559984.2 996779.2 1106723.2 755970.3 3325146.1 1557475 925987.3 808160 686723.8 953155.3 0 691660.3 1248414.6 1034594.2 1159432.7 1372698 927857.9 345954.8 615961 0 0 0 0 0 1276579.2 1006167.8 248844.8 568838.4 0 1689400.8 786796.5 1642805.4 447536.8 962460.7 1345772.7 1662212.1 1342376.1 1487647.6 1141089.1 1615381.2 1203102.9 1959902.2 1321397.6 977037.5 147918 1105814.8 0 0 1760021.5 1434967.4 1647612.9 1274928.4 1256854.9 1999248.8 819659.5 1147969.2 2504428.9 806997.1 587234.6 523378.6 1354381.9 432115.1 1079071.2 1641600.2 0 439377.8 1079771.3 1217953.5 1270961.9 0 0 0 0 0 0 0 1195901.3 992002.1 1066329 1463488.6 0 1228015.5 586051.5 1123437.6 795931.3 811802.8 3259926.6 843555.2 889435.9 0 1273328.9 512149.2 2081337.8 1053862.7 772328.4 0 0 588368.3 0 1127456.4 0 979560.2 785742.6 598626.4 1118183.8 2149373.1 1324403 0 907775.3 735996.5 670136.2 794171 805494.5 1868787.9 1124571.7 1600881.3 0 0 0 1538053 495.9252_32.1 C18740 Ioxynil octanoate M-H Unique NA 495.9252 32.1 3 495.9439_49.2 0 1257431.4 547565.4 373607.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414615.5 241167.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875501 497209.6 749439.8 1246823.7 323870.6 286045.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426891.7 243058.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442783.4 288685.4 508102.4 555971 213780.3 173184.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400052.8 180773.1 536463.9 767930.8 468107.9 180450.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357026.5 375642.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567834.7 261412 971853.4 730739.7 256704.4 135787.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339968.9 182568.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802974.7 444791.1 888608.3 0 495.9439_49.2 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+Na-2H Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 495.9439 49.2 4 495.9625_19 0 0 0 0 0 0 32208.1 0 40425.9 0 173714.5 100075.8 676846.4 0 0 0 63667.3 281329.8 88740.6 0 58061.6 1111350.9 0 0 0 0 19644 0 82520.8 0 108660.6 0 0 0 67146.3 0 0 64008.2 11807.6 0 0 0 0 207215.8 22988.1 902549.7 0 319555.1 0 0 0 0 0 0 0 0 59959.8 0 0 346441 692961.6 0 69800.3 0 0 0 449529.1 44146.2 0 0 0 0 0 0 0 0 49560.4 0 753619.7 53773.3 1299255.1 0 0 0 0 69651.9 0 0 0 68549.6 0 0 0 59209 0 169127.9 64735.4 0 0 0 0 0 0 0 0 52171.7 0 0 0 0 0 0 135733.2 0 0 123352.9 203756.3 0 0 0 0 0 0 0 236410.8 221162.8 0 0 173419 0 163699.3 0 0 161868.9 130408.4 0 158548.9 0 0 0 141275.5 0 425064.4 0 0 0 0 0 0 0 0 0 0 195412.7 0 0 0 0 0 107556.7 0 0 0 0 0 0 0 145477.3 184724.7 0 0 213901.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162466.8 0 596475.6 166665.8 0 89760.4 120973.5 0 0 0 0 0 0 0 0 0 0 0 73382.6 0 0 1069705 33953.7 0 44007.9 558892.1 11265.4 340628.5 70285.4 0 0 8226.5 0 63917.4 0 51650.4 0 0 0 0 490012.7 0 254774.8 119554.7 130813.4 0 73472.3 0 0 289731.1 33533.3 0 0 0 91219.9 295464.9 0 0 0 0 0 495.9625_19 - - - - - 495.9625 19 4 496.1229_47.5 0 0 0 0 310046.2 36935.2 0 165305.4 233824.6 258387.2 88947.1 149023 5484.5 382262.4 265248 431384.8 492454.7 428054.8 726749.6 192843.7 307468.1 31337.3 0 299697.6 0 0 0 547724.8 1031291.7 0 472817.7 47305.1 0 323884.8 836447.6 0 311737.6 0 391606.6 44292.8 364411.6 318641.7 32570.2 74992.9 629705 80440.7 569458.3 403882.7 0 0 0 0 0 0 419582.3 0 181157.6 220615.1 310890.9 0 440003 125834.3 0 229073 629204.8 180181.6 233015.6 76517.3 155741.9 0 72723.2 0 142242 316645.6 0 0 0 90223.6 291677.4 340206.2 926108.3 104742.5 0 234156.9 730617.7 103076 576474.1 0 58890.6 0 620666.9 962485.5 212740.9 386901.5 74898.6 435478.1 304686.5 0 0 0 0 0 0 132171.2 822072.8 678823.1 103114 111240.6 1361725.7 211150.4 350122.3 392395.5 339888.4 154690.2 307385.5 315593 171738.3 0 112233.6 302427.5 296967.6 0 238176.8 0 377009.8 282033.6 300108.8 103113.4 326663 162242.3 704752.6 253138.1 127474.3 448255.8 692534.3 135614 291719.5 0 336421.8 0 295367.9 53464.1 279351.7 0 334564.4 289365.6 0 0 0 0 0 0 693927.2 0 298857.2 53142.7 430412.9 809835.5 583706.2 105251.3 726470.2 211900.9 49783.9 171662.8 149308.2 290203.8 29472.4 256315.6 152400.1 375199.8 69281.8 342297 733691 0 0 86640.8 131577.6 262693.4 0 178451 303517 250422.1 0 0 381640.7 197100.6 593093.6 408247.3 0 156882.6 200576.9 150132.4 1032403.8 581157.9 234418.4 175776.2 0 0 0 0 0 0 0 386911 353764.1 0 62434 340762.1 153365.4 624719.8 325717.3 113769.3 0 163658.7 0 201715.9 207443.8 977297.1 133831.1 160445 642362.7 764552.9 0 0 328309.4 76398.3 275827.2 0 0 421182.6 852749.5 207676.3 199411.5 0 0 137868.3 40699.7 81841.7 398108.3 231852 0 186589.8 541976.6 0 0 0 0 496.1229_47.5 C13055;C14803;C14804;C14805;C14806 Oxytetracycline hydrochloride;OTC;1-Nitro-7-hydroxy-8-glutathionyl-78-dihydronaphthalene;1-Nitro-7-glutathionyl-8-hydroxy-78-dihydronaphthalene;1-Nitro-5-hydroxy-6-glutathionyl-56-dihydronaphthalene;1-Nitro-5-glutathionyl-6-hydroxy-56-dihydronaphthalene M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=RQCSOWVLCHNLLC-OXRGNXONNA-N;InChIKey=FCTXJUPCCZHZHU-OXRGNXONNA-N;InChIKey=SFJZEQDXMXSLGC-ZXBPQPGPNA-N;InChIKey=ASZHPHJDCUIIBF-ZXBPQPGPNA-N 496.1229 47.5 2;2;2;2;2 496.282_123.2 0 0 0 0 0 0 0 0 0 138753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149791.6 0 0 123664.2 0 0 0 0 200476.2 0 123870.9 0 0 0 149862.8 0 0 316503 0 0 61728.9 0 0 0 0 0 0 0 0 0 0 0 0 0 113867.6 153306.1 0 179256 0 94307 0 0 0 0 0 0 0 0 0 82553.3 0 57422.9 0 212879.1 0 0 0 0 0 232962.5 0 0 0 0 195793.5 0 0 0 0 132957.8 246518.7 0 0 0 0 0 0 0 104444.7 0 0 0 140771.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335390.5 0 0 0 0 0 0 102785.5 118790.6 108633 0 0 123098.1 0 0 0 0 0 0 0 128997.7 0 0 0 0 0 0 0 0 0 0 0 282603.7 0 0 0 0 0 136929.8 142109.8 0 0 0 0 173012.1 249249.5 0 0 87012.2 0 0 0 0 0 0 153143.2 0 0 160552.1 0 0 0 0 52048.6 0 0 0 0 143539 0 0 0 0 0 0 0 0 0 78892.5 0 0 0 96759.4 0 0 147284.7 0 0 255478 318957.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141892.4 0 0 0 0 0 103757.4 0 159871.5 0 0 0 0 134428.4 496.282_123.2 C05683 2-Aminoethylphosphocholate M-H2O-H Unique NA 496.282 123.2 4 496.3007_46.2 700206.4 911970.8 161799.6 340384.2 0 14058.1 452810.1 0 1584410.3 1289024.2 545530.6 2102275.7 141588.4 977656.1 621514.4 1001025.9 125497.3 0 0 509568.9 735743.7 537329.8 294088 463974.2 358985.7 0 0 0 411204.2 526247.5 153837.1 0 445154.1 658114.7 1367997.3 0 416263.6 281745.7 175600.2 591438.9 1396187.3 1733060.5 43754.8 905047.8 205699 303210.1 768143.3 0 293575.3 0 817746.6 871506.2 0 0 0 134838.3 163260.3 177567 691169.4 153869.9 0 0 0 183359.9 0 1516193.4 1613161 2054275.4 794857.8 168901.4 0 459219.4 0 390374.6 0 0 827222.4 203756.3 0 130536.2 286868.6 356974.5 0 0 578305.3 1844624.8 232161 0 35800.3 226209.6 362861.1 0 132545 959622.6 0 0 432054.3 0 0 689028.3 580435.1 0 0 659883.7 687547.1 717877.2 0 0 159838.4 247333.8 0 0 0 134708.3 460865.7 0 445740.6 0 226026.8 0 0 0 523311 0 448061.6 273134.3 377655.9 528742.7 0 211862.5 2670580.3 299123.9 650817.7 0 2015722.3 672270.7 0 0 0 243993.3 226706.7 207094.4 0 271811.3 0 0 0 505733.4 1191084.6 688266.2 441037 287146 508568 0 248689.2 3483096.3 0 267746.3 202644.4 403960.2 379126.7 438279.8 687416.4 212283.7 823506.6 0 291628.3 420147.9 338064.6 0 0 0 596218.7 0 0 0 707117.5 649979.5 437739.2 202767.2 0 330288.9 500796.9 0 589178.1 0 185206.7 0 391682.4 1400792 378360.4 0 460494 0 270107.2 0 1013255.3 507971.4 889355.1 334439.3 0 437191.7 0 263558.5 0 0 211160.5 2563149.7 141871.2 395583.8 1156403.1 1364132.4 0 0 0 306912.3 481954.8 302153.6 313539.3 0 0 0 0 0 0 440974.1 0 78672.2 488988.3 694902.5 137203.3 567818.4 300245.1 188012.2 0 422689.4 0 0 0 1835388.9 1251444.1 240534.7 117309.7 0 0 542537.5 568185 496.3007_46.2 C08834;C16500 Polypodine B;2026-Dihydroxyecdysone M_[-0];M_[-0] Multiple NA;NA 496.3007 46.2 2;2 496.3037_207.2 626469.1 1087203.7 212554.2 0 259303.1 556800.3 239887.3 288716.1 1183846.8 277003.4 608199.6 766513.6 474507.5 1170727.2 553229.8 408407.8 1005093.5 209603.6 494166.3 1391776.3 381542 1247518.8 264491.1 988710.7 1144234.8 0 0 990241.8 1244473.8 0 831802.3 473174.3 1793865.5 912736.3 1819833 1298699.2 367180.6 227015.6 1254028.5 431226 929198 703245.7 488566.4 532300 1107225.4 563064.8 650773.4 1286362.9 670774.2 0 556749.6 667741.9 1095278.4 896431.1 118653.8 1298799 1044916.1 1138134.8 482133.8 327701 1123741.4 0 604806 514354.8 940402.6 463157.8 1976036 640340.1 373060.9 452208.5 0 388411.4 521956.2 1027749.1 954724.7 895127.3 323055.2 505730 1035420.9 0 1075547.8 435093.5 1260339.8 213263 865765.2 1188473.1 968157.5 1393558.2 282377.6 195536.4 1340248.3 265329.6 940354.2 851945.2 157969 491197.6 232223.1 0 949552.6 765105.6 421912.1 0 760697.4 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1612571 1352062.8 2045977.2 0 0 0 2034713.8 496.9233_32.2 - - - - - 496.9233 32.2 4 496.9495_25.7 1967162.1 2516136.2 1030692.8 0 1596239.4 2320595.3 1139776.5 2052044.8 888613.4 5891266.4 1348140.9 1558198.4 2554740.1 1792246.4 2494827.2 5357553.3 1244893.6 1742573.3 2062982.7 1406463 1144484.3 2972927.8 829699 4550576.2 1766468.4 831972 903008.6 509952.6 1786174.6 620719.8 3114730.8 2001320 1263404.7 942453.6 1805073.3 490627.7 3962566.2 673187.2 2061941.4 2285185.5 1027839.8 1059997.7 1613039.8 2670840.1 1715500.2 1575817.3 1663211.5 2076342.5 1213348.8 1240366.8 2674826.7 4166287.5 1215556.3 1576502.4 1655899.1 1614267.5 1887266 2686071.7 2043634.6 1678114.7 3102963.4 260323.3 2641472.9 5123962.5 1365549.2 63703.7 1111344.9 580625.4 979455.7 931632.8 72581.3 1794133.1 3451842.8 599457.9 1394208.1 1718702 855854.4 1693854.1 2337956.8 2962311 3293143 1913620 1506011.3 2089292.1 2178722.1 2676951.9 2098734.6 1486801.3 1564288.9 1107766.3 4010936.9 3505103.3 1260954.4 2599344.4 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3668170.4 1003616 0 0 3303161.5 2738335.6 572629.6 0 616601.9 396036.2 2567487.5 750714.4 1080561.2 1376361.1 836261.9 1891918.7 2270168.8 0 2285315.6 1786199.1 1057355 669357.2 1907090.2 2189768.1 3054622.2 4164119.9 635220.6 2715639.6 417837.7 2046199.7 2815270.2 0 0 1643738.8 1940946.2 2330358.3 974181.8 4002898.8 1787083.8 846308.8 3321978.6 1221949.9 1030831.8 3935903.1 2408269.5 496.9495_25.7 - - - - - 496.9495 25.7 4 496.9524_237.5 0 554726.7 1590888.5 1638299.1 314919.2 399625.8 143444.3 289740.9 0 392870.9 196929.6 48644.1 61706.6 38294.3 0 191351.7 0 54749.8 347114.9 98883.9 0 0 38257.3 0 244575 1034428.7 1301460.3 109878.6 0 92800.9 64042 279473.1 0 349308.7 0 715457.7 0 61478.7 41511.6 46375.7 147056 0 37095.7 1306479.2 119091.9 1080842.1 35318.9 48036.7 1404383.1 1337257.1 747845.7 732201.9 1470971.1 1644374.2 558171.2 0 0 808163.5 64527.8 0 251837.2 0 60026.8 48150.9 0 47946.2 0 43375.9 0 494570.1 51812.1 43635.8 55540.9 0 910000.7 1364565.8 55815.2 49632 45556.2 238748.5 717513.1 46230.3 47981.8 206270.3 0 320084.9 45242 0 44568.2 0 0 0 0 0 0 0 0 1139697.1 1242066.6 353798.9 699168.3 1291081.8 1061187.6 0 0 15884.3 0 0 0 0 0 0 0 0 0 0 16385.3 0 0 0 17594.9 0 0 1330311.4 0 0 26920.3 17202.9 573241.7 0 0 395007.8 0 16843.3 0 12084.8 22184.5 0 0 13584.6 14949.5 25040.3 433724.9 292055.5 0 173529 1099309.9 1243750.8 1140145 707437.4 882767.1 1344279.7 11327.8 0 0 0 738278.5 0 0 16193.1 10103.9 50154.8 184261.4 0 0 0 0 378519.8 2009790.3 490177.7 602219.6 388723.9 0 793150.8 883039.2 0 14544.5 720888 0 279546.4 0 31279.1 44280.6 0 0 26015.2 173701 24609.5 17045.7 15607.3 16633.8 7455 19162.2 28061 347231.2 410026.1 1395720.4 1133553.6 1004557.5 1010523.7 917138.4 1095019.3 0 699645.1 0 0 0 0 319508.9 0 0 0 0 130506.7 0 0 0 0 1043444.1 0 81867.8 0 924814 1136920.4 0 0 0 0 0 0 0 0 0 0 0 295692 384527.6 1165352.5 0 0 0 0 0 729944 825311.4 0 0 496.9524_237.5 - - - - - 496.9524 237.5 4 497.1165_47.6 0 0 0 0 310871.3 85326.3 52329.6 222520.8 641720.7 828072.2 72137.2 387986.6 45965.6 498434.7 57113.9 791117.9 439625 677852.7 1542860.3 477381.1 626806.1 90920.9 0 658290.7 0 0 0 877225.2 320344.7 72875.2 859114.6 340300.3 441991.3 619011.2 1643323.5 0 756310.3 0 905708.7 207339.9 713313.6 694005 61784 516645.2 1004477.4 173007.1 1000427.6 843366.5 0 0 0 0 0 0 664813.9 0 301588.6 310458.8 397054.4 270367.4 621157.4 254438.4 0 548978.5 537212.3 80893.8 274316 0 380910.8 0 344146.7 0 114565.4 496431.3 0 0 0 346591 392050.8 321313.6 1686070.4 193168.3 0 352419.2 1246807.8 516804.8 1199055.3 0 177489.9 0 1093958 1605897.5 519124.1 647150.2 441666.6 597695.9 497755.3 0 0 0 0 0 0 52154.3 1557537.9 1359463.3 546297.7 160589.5 310727.6 531564.2 721065.1 534525.4 739245.5 179113.4 528923.5 34589.1 258586 30413.8 241611 806309.3 704813.4 40710.2 532082.3 0 608559.7 622648 670839.2 469770.5 587839.5 267507.2 1579817.2 224242.2 174181 984553.1 1405573.7 350159.9 552363.8 0 617572.7 0 762601.4 229781.6 481235.9 56988.2 867741.8 591245.1 0 0 0 0 0 0 1421615.3 114831.6 560144.2 161883.1 655079.1 1033895.7 987156.2 455110.3 1240069.2 560634.5 325866.3 230489.9 444558.4 954783.2 153209.3 107817 318076 748689.5 179626.4 618813.1 1266992.9 0 0 118469.6 400654.1 648401.5 246068.4 373212.2 429906.2 559844.9 130401.1 166591.2 771308.1 358810.1 860661.4 455153.5 115805 167771.3 436632 0 1805080.7 900239.6 422479.2 306556 0 0 0 0 0 0 0 411810.5 323396.9 92186.8 144459.5 771169.2 466936.1 370415.5 492693.5 591646.6 0 0 0 428038.7 641665.4 1823948.8 226389.7 366626.7 1013376.4 204234.4 0 0 383554.1 289407.3 853151.7 108223.1 0 745597.8 1562973.8 485417.8 554677.9 0 0 107650.9 267134.6 231691.9 332479.5 774335.1 0 667772.2 989584.2 0 0 0 0 497.1165_47.6 C13055;C14803;C14804;C14805;C14806 Oxytetracycline hydrochloride;OTC;1-Nitro-7-hydroxy-8-glutathionyl-78-dihydronaphthalene;1-Nitro-7-glutathionyl-8-hydroxy-78-dihydronaphthalene;1-Nitro-5-hydroxy-6-glutathionyl-56-dihydronaphthalene;1-Nitro-5-glutathionyl-6-hydroxy-56-dihydronaphthalene M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;InChIKey=RQCSOWVLCHNLLC-OXRGNXONNA-N;InChIKey=FCTXJUPCCZHZHU-OXRGNXONNA-N;InChIKey=SFJZEQDXMXSLGC-ZXBPQPGPNA-N;InChIKey=ASZHPHJDCUIIBF-ZXBPQPGPNA-N 497.1165 47.6 2;2;2;2;2 497.167_53.8 2626029.9 3472063.7 149555.3 180694.8 1417432.2 2911414.5 0 479460.3 0 0 0 2065454.7 0 2777317.7 54185 0 666843.6 3841451.8 508509.9 3495232 0 1431283.7 1512329.3 0 976478.5 951217.5 875980.1 0 0 74872.2 0 80534.2 0 651142 0 2144802.5 0 1173671.6 482635.7 0 0 0 0 0 0 42543.8 0 0 1200760.4 1425961.3 72194.1 163830.8 81326.7 274341.2 0 798420.2 685123.8 300409.5 22819.8 0 337320.3 1980125.5 0 4226405.9 721630.2 66186.2 146458.4 93731.5 151304.8 120986.9 0 17256413 193585.5 0 658643.6 708622.6 900529.9 0 107474.6 1273902.9 1655035.8 720179.1 1614183.7 2237498.7 0 0 0 0 0 0 0 142999.9 14064 0 0 0 985388 641827.1 702366 955422.1 280457.3 266431.4 268997.7 319019.2 0 0 0 0 0 0 0 486212.2 429154.7 301672.4 564456.5 738148.9 434625.2 276361.2 1555978.7 0 0 0 0 270636.2 272216.9 0 255998.8 0 243489.2 0 0 460519.6 298816.4 0 635342.7 16498074.2 277886.4 264712.6 0 275730.7 0 309658.8 972211.4 347189.1 3338660.2 1985524.9 832990.3 678372.8 274974.2 742454.6 3279356.7 2933864.1 39993 1807654.3 0 6820993.9 0 0 0 620153 419475.2 0 0 830977 0 0 0 0 0 0 659224.1 0 0 586078.1 708021.8 0 0 0 0 73119.6 0 2313146.8 0 0 0 2884152.8 0 0 0 0 0 1571196.3 934872.7 0 1563191.6 1922538.3 3746758.6 2626635.7 888632 1104539.5 0 241371.3 0 400559.5 2332017.1 44220.5 0 0 287307.1 0 2153403.1 0 994356.1 1143832.3 0 30042.9 0 0 20867.1 0 0 115211.6 28037 44135 62065.6 0 0 269670.7 392225.6 0 0 0 0 89373.2 20986.7 387624.7 349664.1 1049511 0 0 0 0 0 21403.9 45203.3 832099.1 13734342.9 497.167_53.8 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide 2M-H Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 497.167 53.8 2 497.2496_139.9 0 71503.7 0 16072.8 0 94963.7 0 129221 0 0 0 59876.9 0 0 0 0 0 757.2 44647.4 0 0 0 0 203335.2 68896.6 218304 147711.9 38973.2 0 0 0 226416.6 0 0 0 0 165211.9 0 34217.8 19357.6 0 35780.1 0 0 0 0 0 0 0 0 78487 0 14024.3 0 0 0 0 0 0 98499.6 0 194199.4 0 0 39090.8 0 0 38612.5 0 0 269078 85280.4 0 0 0 0 108955.1 0 0 0 0 52084.7 0 0 9960.3 51697.4 0 0 348482.2 0 63486.8 0 42244.1 0 0 0 0 0 27559.7 0 0 0 0 0 0 27548 56641.9 0 0 98367 0 225553 0 0 0 0 76410.3 0 0 6723.7 57796.6 0 0 12289.4 0 0 0 0 0 0 0 0 0 341618.4 0 242003.8 117383.1 0 75328.1 0 0 0 51311.7 0 0 0 48367.7 82718.7 40587.5 0 55209.4 0 67706.2 85252.9 0 47322 77609.2 69059.5 46526.9 527073.9 0 73126.8 0 23402.5 111499.6 0 0 196894.5 90887.5 62338.7 0 0 0 0 0 0 0 0 0 0 43390.7 0 0 0 120509.2 81804.1 0 0 45532.2 44129.5 0 78825.5 59197.4 0 0 0 85258.1 0 68615.7 35169.4 0 0 0 0 72921.8 0 136512.4 0 0 44719 15301.7 32447.9 397583.2 0 0 0 0 0 0 45215.5 0 63007.6 0 0 0 237843.2 0 0 0 0 73517.2 0 0 0 0 0 46552.7 88674.2 83733.9 56468 59921.7 0 0 0 0 0 0 497.2496_139.9 C08810 Ajugalactone M-H2O-H Unique NA 497.2496 139.9 4 497.2753_45.8 637826.8 597515.1 0 698844.1 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835330 626175.8 464976.2 503777.9 731663.4 698492.8 1182792.1 1045974.8 1602012.5 1059560.8 1197801.7 1092275.3 1188139.4 1313219 1371794.9 1493971.5 1142086.8 836645.9 1197357.3 1137530.8 719129.1 930157 695225 1303691 1377954.4 1279213.9 657478.9 1196326.5 744863 734472.1 2910425.2 931096 2258979.7 1383910.6 1958093.9 1379608.3 1785312.3 864546.2 453131.5 1260968.8 1133602.4 964732 1677831.5 780105.3 1320285.9 892597.2 1525349.3 1020668.6 662345.3 769902.3 1050694.1 440012.6 379239.1 971724 730368.6 1065532.9 874223.4 1634864.8 1240599.2 1246556.8 1526580 920571.2 1306292.5 2283333.9 1249636.7 1741499.5 1515624.7 1892134.3 861740.1 1074512.8 745752.2 1267301.8 1209014.1 1068220.9 1479031 850638.4 644000.4 689158.3 846231.3 677403.7 1805341.8 1733087.2 858086.4 831444.9 788853.8 699150.2 733216.8 1204371.9 1052952.1 1625084.2 1264567.8 0 1735389.1 874949.6 1402150.7 667636.5 962481.2 1050436.8 710470.5 860209.4 272724.8 358572.5 372092.3 746243.9 350815.6 578333.7 1010560.8 1518928.4 1859752.9 1921180.3 933824.2 2710843.7 887342.1 1225591.7 1075780.7 1167277.3 1259440.8 1372622.6 1044495.7 2339993.7 1025737.8 782622.3 983833.4 985490.8 1067301.4 704259.9 999773.8 715440 970924.3 779392.6 1346860.1 1122976.5 896592.9 1706899.9 1084866.4 951347.2 1271283 922285.9 1170134 961957.4 1359672.5 831344.5 2011544.3 904959.9 692049.3 1414165 920272 603563.1 911909.1 624258.4 736407.7 848856.8 886127.6 832683.1 512845.2 585168.3 521606.1 1004287 1026833.9 540155.4 728304 2219466.4 1436152 1148181.4 2683788 1230521.7 1130369.8 2000771.9 1110443.9 1171666.9 979181 1314925.5 1628897.6 1792762.5 1448600.2 1238792.2 612674.6 560426 1427231 1252158.7 871710.6 863766.2 1252212.6 950448 1549725 1294130.7 757675.4 1227963.2 0 1172117.8 890931.6 1328101 1327149.7 780192.2 827455.8 662482.2 1086484.7 680320.1 756993.3 678798.1 590187.7 498.2134_190.3 C07031 N-Acetyl-O-demethylpuromycin M-H Unique NA 498.2134 190.3 3 498.2627_189.8 6460465.2 3419708.9 6326338.8 5942942.4 2753873.4 5291025.1 3048225.1 12830019 3876146.1 3375952.6 5443867.9 3287302 4081179.4 4805378.1 4717360.4 5320133.3 2474375.2 3640022.7 6966984.3 2694868.1 1317798 6722382.2 2783051.4 3896570 3890414.2 7422976.9 7023643.7 5498374.1 5853702.2 3366817.6 2603428.7 12674505.6 8263630 2038628.8 8978545.5 9469116.5 1322925.7 3251353.7 6323391.7 6355705.7 2420640.2 3486432.9 5610418 2870966.4 2971586.4 6867750.9 6883395.2 3800579.1 4756746.7 6020539.8 4428425.8 3742423 5651739.3 5647396.1 5134993.9 7027731.3 4346968.6 5080593.4 2241409.3 3103516.2 8990234.3 3878390.4 7006377 5911587.9 12248922.1 3731789.5 8285164.7 2617650.9 2115401.4 2062510.6 3445543.7 5127146.1 1396176 2816814.1 5754082.9 5846280.4 4709285.1 2147032.3 9706020.5 2515457.5 3223804.5 3271800.8 6282095.6 4114477.3 3964836.8 8924679.5 4160060.6 7139588.8 3032739 1945163.7 9974382 2846300.7 7291876.2 3763508.5 4187657.7 11915320.6 4003674.3 5303529 5183955.4 3910350.4 4400779.5 6437031.8 6249126.4 4457622 3150862.1 3758175.2 3140237.8 4528918.4 3591599 4284683.5 4275741.2 13911639.9 4684000.1 3316746.9 3043063.9 3655458.9 5267647.7 4399239.3 4933393.4 3513156.5 4983697.6 4422877.9 5999214.9 6568753.3 3418601.5 9815463.7 4819445.6 5130053.6 3008812.1 3847100.1 2211048.2 4167928.1 5290690.1 14988506.1 1943215.6 3437939.8 3073418.4 1621980.1 3887608 4093766 4832149.8 4516386 5610721.5 5485422.7 5262957.1 8838230.9 6665915.5 6321428.8 3512676 3930641.1 5731537.4 5451474.2 3858162.7 4698163 5155083.5 4232663.1 3307758.1 5379154.4 3940563.8 9997903.8 6478393 4332645.5 5702805.4 1392572.1 10341827.7 2519364.4 2214611 2747124.9 3164335.9 3943023.2 1210398.8 2696894.9 6572105.7 5914322.9 5645323.2 3805001.6 5387776.6 11969830.1 4809420 7508905.1 2411781.6 1373199.6 3396453.2 3111422.3 5680260.4 3475088.1 12053039.2 2494935.2 4588984.1 3701800.2 4585149.5 3150628.8 6057168.7 5304220.4 9032776.6 6653789.6 7522411.6 7562603.5 3941045.8 3775262.3 5211732.6 5272938.3 4649574.2 4953944.5 6418651.6 5358604.8 3218536.2 5018735.7 6155407.5 2075281.7 3856766.5 5165975.3 10612700.9 5268768.7 3638476 3410559 6322292.8 1830927.6 7581110.6 5623417.1 3092974.3 3165853.8 5204159.5 4942471.5 4148878.2 6064479.4 4576180.3 3935632.1 2271305.2 3049646.3 1799910.4 2953848.4 11652634.9 2100014.4 0 3470100.2 14224912.6 5619603.8 2337760.3 4126881 10985387.1 5626450.3 3129370.1 5273020.1 5196586.4 4118040.4 6523845.5 498.2627_189.8 - - - - - 498.2627 189.8 4 498.2896_55.5 9139654.6 31993204.2 20293243.5 19569575.3 4874680.2 156884 37130348.4 3592457.9 3420516.5 20318879.7 59027145.2 9585207.9 1283513.9 3902721.5 754781 6738508.3 5698445.4 3921184.2 7514207.8 1333631.5 1197563.9 44281285.5 33591820 3772667.2 223891.1 20834666 20639937.2 21214995.8 3919774.3 13626266.8 7392645.4 2815030.4 5630850.3 7002591.8 5201074.5 4607300.9 79607.7 9853918.4 85403746.3 4358795.8 5851139.2 1950227.8 0 5046149.8 27841316.9 4144045.4 5196877.8 5017438.3 15641300.9 17453638.2 38013992 42911487.8 22041341.4 21453563.7 6334773.5 0 0 0 11398344.8 0 1735891.9 44541842.1 4401165.3 26348546 10995404.5 29304412.6 545023.7 20589318.6 1445461.5 0 24450204.2 1995097.6 1982817.2 1367384.4 22129731.1 22474654.1 31637098 8263801.2 0 2182570.9 0 58482848.5 0 36485044.7 31044800.6 12747009.8 0 16222443.9 5434072.7 83425.3 30150452.1 0 249941.4 8506132 1796172.7 16561008.8 0 22011691.8 20285214.4 43692562 37126028.5 17661196.7 16744946.8 13360884.2 20173864.9 32903799.2 0 0 0 0 2848557.6 23746428 0 5540843.6 0 33832780.5 0 49913513.1 40813654.1 0 8658865.3 12698813.6 0 18172025.4 492243.3 0 10129875.3 26330519.5 20333565.6 6454005.3 56786759.4 22351579.8 0 15871313.7 586329.3 30148902.6 9194399.6 1361145.5 54427274.7 5754814.1 2077917.6 8207508.6 3556294.7 2884180 0 0 20629079.5 21547451.2 34691372 20376921.8 13848172.3 10967886.2 93084095.3 4767948.8 33907161.1 7052341.6 5180263.2 18173170.3 11179397.8 3042843.7 4269367.6 4741348.7 3822262.7 4402079.3 9207511 4226703.4 4475295 5788402.1 22545151.4 29762632 7708936.8 19285896.6 4844675.1 13369041.8 11260828.5 5262647.3 3414667 5077614.6 2974218.7 2942227.7 5203128.2 4523318.9 11594044.1 4500645.9 65496198.1 7090036.1 4621516.4 8991656 6919283.1 6869890.6 9889552.3 9153062.6 64293595.8 9915106.7 3525561.2 6514180.5 16993169.8 11883399.7 21755063.3 42133641 22220002.3 21917768.2 29369865.1 19166072.8 12341899.7 88387861.6 33074958.3 4352958.3 11956036.1 18056400.5 5295546.8 8019880.3 7675847.9 8031927.2 1868560.9 7709372.5 4069510.5 7060872.4 0 0 530957.2 5547777.6 21094310 20753254.7 3481460.8 9704678.4 29684025.4 4960148.6 19946551.7 2735346 848341.8 4594855.5 9204873.5 708879.9 0 0 8776439.9 11501691 2891687.3 0 5898530.3 0 5813789.1 21212875.4 20612661.2 46115352.4 12487499.2 498.2896_55.5 C05463;C05465;C16868 Taurodeoxycholate;Taurodeoxycholic acid;Taurochenodeoxycholate;Taurochenodeoxycholic acid;Chenodeoxycholoyltaurine;Tauroursodeoxycholic acid M-H;M-H;M-H Multiple InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N;InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N;NA 498.2896 55.5 3;3;3 498.2916_184 447137.8 257665.1 380059.8 294947.7 205128.4 542085.3 364924.1 231709.4 136681.6 239620 868794.8 236701 222211.1 313033.5 213862.5 658852.8 324553.5 550367.9 211624.4 226750.2 184407.6 375735.1 224212.2 388842 328404.2 1010850.2 554097.7 549340.9 261971.4 662588.3 224067 206084 318862.8 54430.5 914326.4 98645.3 143424.4 81786.7 658410.4 308772.3 147193.5 318087.8 249785.3 148455.4 189724.7 557916 359841.8 360917 355269.4 554119.2 256686.2 527665.5 247493.6 835335.2 403793.3 841451.4 149898.3 253207.3 226356.2 214711.2 385175 373013.2 696244.6 270605.2 338806 315925.5 624192.8 216445.1 232226.5 176243.3 158153.6 276144.2 163899.9 167345.1 304731.6 696407.9 143968.1 168116.7 190825.1 151075.4 248142.9 448997.2 257011.7 461981.7 425949 530647.9 156924.7 137655.9 524062.4 312187 894797.5 91344.6 822596.4 148605.1 497113.4 209541.3 208543.6 326687.9 296242.7 268054.4 734452.3 232202.9 680573.1 157481.1 183346.9 367788.8 317929.1 263535.7 177560.3 228542.5 236304.5 372923.7 278281.8 169611.9 414840.1 433651 376239 627971.2 735318.1 123926.3 256451.2 322425.1 275862.9 746613.6 109169.1 111110.2 463348.4 394693.8 292643.1 508088.3 823828.4 456756.2 244532.4 629817.6 113732.6 506862.6 198952.2 38185.4 421114.4 142326.9 186165.7 170054.9 177093.3 93651.8 255558.4 350065.4 570996 598045.4 572204.7 561529.7 722679.5 284463.9 659946.2 240678.7 539908.2 215849.4 183843.5 439558.4 216296.9 212741.5 309463.7 298425.7 168418.4 226914.1 440312.5 699251.5 182964.7 198823.9 494203.6 429696.2 196524.5 371943.2 204495.9 252053.8 453415.2 201202.2 171308.4 356391.2 212430.7 155456.6 204949.7 301402.9 264996.5 319981.7 1108387.7 255795.6 224513.8 182441.5 137136 201196.5 359983.8 165273.9 743585.7 430991 177917.4 198989.6 565910.1 156368.7 833714.5 541877.3 859279.3 718447.9 396910.1 509756.2 179366.4 527029.8 568125.3 530312.1 343610.3 155841.8 483706.8 156720.8 215602.5 183744 68544.6 436167.1 402150.4 222609.7 82107.6 232954.7 230164.9 489910.7 214507.3 254660.4 147076.2 259654.5 211375.8 304394.2 700914.8 186684.2 273643.2 285622.3 302303.9 486823.5 0 23273 129730.9 212150.6 147157.4 0 621301.6 183418.1 312587 435204.5 560940.2 711778.4 244014.5 498.2916_184 C05463;C05465;C16868 Taurodeoxycholate;Taurodeoxycholic acid;Taurochenodeoxycholate;Taurochenodeoxycholic acid;Chenodeoxycholoyltaurine;Tauroursodeoxycholic acid M-H;M-H;M-H Multiple InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-N;InChIKey=BHTRKEVKTKCXOH-BJLOMENOSA-N;NA 498.2916 184 3;3;3 498.3211_197.4 208793.6 516861.2 737121.9 582911.9 137927.8 538712.1 0 518704 229647.4 147612.6 0 639271.9 140673 266507.2 140041.7 415358.7 129685.5 152387.8 541235.7 137453.9 154862.3 0 114108.4 161505.8 151230.8 819837.6 676334.9 0 0 0 195748.6 0 669436.5 149859.3 0 107258.7 0 0 0 171819.5 170286.7 399373 0 125049.7 0 230613.5 0 285390.4 351670.8 707856.7 510970.4 512250 453642.3 740154.3 176728.7 442892.3 0 0 0 60592 0 0 325109 338908.5 0 0 210344.1 0 0 0 566776.3 0 0 0 426088.1 951895.1 0 0 206992.1 114798.7 0 0 173295.8 107876.1 0 200271 0 202333.7 0 0 0 0 0 0 195290.1 0 0 376297.3 272508.4 435416.9 538968.3 504132.5 271217.8 0 0 0 0 0 0 0 191936.2 0 110450.5 0 149519.4 77100.1 352976.4 0 155958.9 190413.7 0 269270.1 0 667503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108375.1 405393.7 479141 649561.5 536861.7 623874 309159.7 0 0 0 0 0 0 374084.4 0 629916.1 0 0 0 267530.2 536772.4 0 29790.8 0 0 0 0 0 241147.1 243341.7 0 0 0 0 0 0 60099.5 0 0 0 0 391811.8 0 0 0 0 0 0 0 0 0 0 407402.1 0 575522.8 0 246780.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180304.7 337858.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249905 0 498.3211_197.4 C03858 D-Glucosyldihydrosphingosine M+Cl Unique NA 498.3211 197.4 4 498.3248_19 1136813.5 0 0 0 571088.8 152693.3 526285.1 522717.9 247135.9 717160.9 0 360918.5 197692.3 318584.8 94874.8 217733.3 258532.1 302950.6 255968.8 431587.6 308056.2 0 871413.3 219830.2 726506.1 0 0 0 293870.6 0 206823.4 311276.7 290692.8 274304.8 0 268543 418774.4 398653.7 0 1445885.5 382168.8 309827.1 285200.6 238514.8 0 349860.8 323966.2 210808.7 743306.2 0 0 0 0 0 1060357 0 206402.4 387045.5 253767.5 560377.3 456966.7 236952.4 987315.4 988743.5 674410.3 288011.5 226569.6 364334 412225.5 429036.6 229070.7 128941.6 221248.9 317999 0 0 293931.5 523342.6 187505.9 1097104.3 615721.3 193638.2 146872.6 209250.5 0 152335.4 228866.9 842187.4 310814 590714.8 204379.3 0 268415.1 376340.8 225943.8 0 331462.4 0 0 0 0 0 0 536149.3 285077.9 285958.4 284475.9 209631.4 288021.8 345065.2 949930.9 270203 267807.4 238922.2 371354.2 237049 663089.8 0 305827.2 266876.5 0 352621.8 273645.8 0 305550.6 0 406175.9 286862.6 291984.3 259465.5 0 260003.2 1053789.6 189464.5 339809.9 1475015.9 857870.4 0 0 360685.9 253228.8 423573.8 0 839358.2 309498 319372.9 0 0 0 0 0 0 0 435630.3 1255033.5 538212.5 442623.1 202076.7 533696.8 349308 452984.7 313240.9 274909.2 325812.6 210513.2 344681.4 207697.5 363868 469750 383166.4 168946.8 318781 303684.4 254869.4 226990.6 338111 365257.8 213531.7 571219.3 689722.9 378387.7 224693.7 298307.3 257901.1 0 506083.9 390543.8 1456062 379961.4 366645 407115.9 327335.9 0 0 329748.8 0 0 0 0 0 0 0 0 1160614.4 522981.3 343292.4 225123.6 383348.6 334023.5 371159 346319.6 276269.4 233077 268263.8 311019.2 350343.9 369791.9 1050471.4 480553 337271.2 450638.9 361185.1 0 0 335947.5 325372.4 278245.7 540436.3 250653.6 322954.9 236498 239888 0 468678.2 0 1420077.5 382213.3 0 381141 343148.3 0 299068.3 243994.5 127496 0 149631.2 575307.9 498.3248_19 C03858 D-Glucosyldihydrosphingosine M+Cl Unique NA 498.3248 19 4 498.6385_21.8 8796642.4 2245031.1 4438070.9 4509666.4 11273241.8 10345259 13764695.6 11558973.9 13752721.3 10991089.7 12946902.3 12456174.3 12971924.5 11317915.3 13635127.5 14418483 13925386.8 11154183.8 13780974.8 11227965.7 14278299.9 12163983.9 9932001.2 14406441.6 12718877 4880128.4 4429962.2 7872520.8 12116692.3 14524873.1 12644307.2 13362817.6 12128856 12320482.1 16245922.1 11435859.8 12135039.5 12844976.9 11865801.5 13154443.1 14988478.1 11753762.2 14253667.7 12576812.2 10964611.4 13285782.4 10811083.2 9829582.8 3192494.7 5015924.7 3157389.5 2877874 4400821.4 3892768.3 12783578.7 14762645 12914323.9 12910431.1 12802634.6 12710393 12958206.7 13921017.5 12641708.1 9725207.6 14587385.2 14914411.7 10746283 12939671.5 15440291.4 13029557.5 13115875.9 10698950.9 13646384.3 14839492.3 4040326.4 4681001.8 10977425.2 13507164.3 12295220.1 13767714.7 12618733.9 13211401.1 13624377.8 12694797.4 11400542.3 10050777.1 12293908.9 12832044.6 12693306.3 10546284.1 13240398.8 11260921.7 7622111.4 12260188.6 11219657.1 11766337.3 9529190 4079961.8 4231601.4 2969012.8 2821051.4 3187531.1 3295081.8 12370112.6 12569774.9 13189372.8 13428025 10377428.1 12453727.4 13029314 12086702.9 13195052.6 15323530.1 10632948.8 11279803.9 15096228.2 12875104.4 12897884.3 12223951.8 11348917.3 10074190.7 14080330 12196545.8 3817565.4 14159095.2 11348092.7 13619454.8 11250510.3 11347796 11440023.6 12563364.3 14217777 12419227.3 11901255.9 10767343.7 9971755.5 10409473.1 6175849.7 11900586.1 12679194.7 13694092.1 10114711 10973692.7 13728771.7 14027597.2 16047018.7 4593777 5040600.4 3587199.2 3089028 4692841.3 2991447.8 8887685.9 11057071.2 13255680 10674253.6 12307924.6 11322909.9 6832030.2 10102003.8 9156182.3 13685780.8 11379985.3 12384595.5 12744835.8 13276590.1 12599772.3 12279383.3 16292471.2 13915285.2 12805659.7 11508844.8 10850285.3 5138860.9 3624005.1 13245087.1 13191196.2 13176466 15128527.4 12196628.1 12965185.2 13385332.4 12246324.7 16305199.3 10884260.9 12775370.7 13148092.3 12448535.3 14401861.4 13534061.8 12582996.1 14193970.2 12186812.2 12224802 13439747.1 13231818.3 5382651.5 4883539.6 2715763.2 3161562 3448629.8 3639460.4 11037909.9 11617668.4 12291570 11556426.7 13254372.6 12379888.6 12074553.5 11794953.8 12822362.1 14140094.1 11600406.4 13477218.1 10899720.5 13144033.9 14579988.1 14413822.8 11539721.5 12633882.9 12257635.4 13052725.8 4397566.4 3768917.1 13867058.2 13191087.7 13280004.8 14213081.6 11991332.8 14273182.1 14890450.9 10445730.7 15039057.2 12232987.4 0 12469922.9 10689508.5 14084400.7 13913883.4 13068548.4 13389504.4 13801554 12208967.4 4340608.1 4856611.1 2898069.4 11063281.7 498.6385_21.8 - - - - - 498.6385 21.8 4 498.7264_22.8 1362257.9 0 0 0 1220742.1 998711.9 1307115.1 571962.3 677816.7 1097873.4 2434058.9 1467991.2 2353416.6 2083271.6 0 1159915.4 2025017.9 678312.9 1751907 2797762.5 2405407.3 5803381.9 726042.1 2011517.7 1948386.5 0 0 0 0 1905698.4 0 1108702.9 1686396.7 9150733.7 1364471.9 4164340.2 2165453.5 970162.3 1014088.1 1088317.1 1292506.6 1369864.3 2274652.7 0 0 1901065.9 3100876.5 1337648.8 0 0 827258.7 0 225031.9 248577.6 2753744.5 890141.5 1554260.8 1413060.3 2208447 1954112.4 723060.5 2449966.3 858893.2 1756988.8 0 1692788.6 934881 3120725.7 2720426.3 479095.2 3048795 1724079.1 1772571.6 3081445.2 0 0 455312.7 417620.1 1091104.8 1974771.2 2056572.9 3884409.8 2510981.7 3208197.4 1065596.8 467104.5 593874.5 0 1793484.2 8903840.2 1773466.3 999537 0 2340333.5 4465889.9 1354635.7 1145360.6 0 0 0 0 0 0 404584.3 0 382246.1 0 1411745 2687626.8 933033.9 2463921.5 1261081.1 1929993.9 1479850.9 1743261.8 1808156.9 1710250.3 0 2156273.8 0 8318773.8 3390845.7 0 0 3345314 1400419.2 1458512.1 1130453.9 945016.4 1878239.3 0 1142321.8 640677.2 0 3902816.4 1372681.9 3089241.2 0 637677.4 3069661.7 465980.9 443120.2 3727631.8 1303308.5 402086.2 2701397.3 0 0 0 0 0 0 425211.9 1338040.2 3674137.5 1016818.9 1410680.7 5342136.3 0 2971767.3 3308889.1 484747.7 2462475.3 1408179.8 4408190.3 3564053.9 3046831 0 0 2705940.6 0 162942.6 0 0 0 2161829.7 0 764100.8 515986.5 1021484.8 2718062 589158 0 1315974.9 0 0 1352407.7 558313 2886237.5 289834.9 419506 3825834.6 381111.1 3630145.8 809545.3 0 0 0 0 0 0 0 0 1858529.1 0 0 1168006.6 0 0 0 1446735.5 1166671.2 0 0 1187346.1 5300502.5 0 0 0 2810243.6 1474810.1 209240.7 0 0 0 0 2097633.4 0 0 935483.4 4469562.4 0 1625004.9 0 0 0 0 0 1325854.6 1214432.5 0 0 1023601.3 0 0 0 2782939.5 498.7264_22.8 - - - - - 498.7264 22.8 4 498.7265_159.9 361782.5 0 0 61948.8 216477.8 0 40126.8 302792.1 0 88364.9 0 41800.9 0 0 0 0 0 317875.8 42344.7 0 0 9691.2 33214.3 28792.6 129870.6 0 58777.5 21173.4 0 0 0 263643.9 0 117618 75873.3 0 0 0 0 20834.5 0 9023.3 0 0 137000.6 0 0 0 0 0 12002.2 0 49314.1 69638.5 0 0 66264.8 159118.1 0 25119.4 3568.4 67965.2 0 5931 0 0 0 0 0 0 69508.3 52870.1 0 0 0 0 41944 952.3 0 0 0 0 0 0 27729.4 0 0 0 51086.8 0 435046.3 0 0 0 0 0 3347.1 0 0 0 0 0 0 23117.8 0 7278.8 0 54649.6 0 21285.4 85210.5 528455.5 58225.1 12085.6 3885.8 0 78970.1 0 52921.2 0 33633.3 0 0 0 2561.1 3534.4 25732 30645.1 0 23349.9 0 107921.4 17841.7 0 0 106976.7 5048.6 0 0 3908.9 1163.1 3806.5 0 11272.5 1425.2 10852.4 0 0 0 0 0 0 28877.7 0 7287.8 3604.1 0 308556.7 0 0 1288.6 0 0 10815.9 5065 8805.2 574462.5 0 0 0 16188 7299.8 0 0 19678.3 57166.9 0 0 4756.8 16295.2 0 5834.6 0 47727.6 0 0 0 0 10837.5 1565.3 0 0 64212.2 0 8961 0 25599.2 0 0 0 0 0 0 0 0 0 8679.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56229 0 0 0 0 0 0 9011.4 0 0 0 0 0 0 95939.7 498.7265_159.9 - - - - - 498.7265 159.9 4 498.7662_23.9 5273716.3 11365902.7 14762376.3 14492099.4 6782559.8 6978941.6 7211331.2 5793386.5 6916746 6250756 6961970.2 6750850.2 5208508.7 6585119.4 6561582.1 6894784 7325364.3 6928460 6554475.9 6810747.5 7818943.6 6637570.1 6975511.4 7755147.1 8344788.2 14532986.2 9742165 11685095.3 6676226.7 8037933.9 6784441.3 6333731.5 9759512.1 6511376.1 6878951.1 7249597.2 7003637.4 7601232.1 5907862.2 5399385.3 5394751.5 7603382.8 7564339.7 6453945.5 4226989.4 6428783 6043176.8 5243182.4 15435364.3 13889818.2 9695199.6 8245992.1 13277755.1 11849377.3 5019011.3 6729257.8 6708246.3 7449196.4 5946615 5017378.6 7491825.7 5880601.2 8789920.9 5396381.4 6229209.4 6742014.7 7092793.6 7146320 6854468 6116138.5 6730375.1 9386230.3 4822326.7 6059960.8 11742676.4 12292227.7 5360180.4 6817707 5981459.4 6567416 6442762.3 5998940.9 6670059.6 8174660.5 5567449.3 7039916.8 7639868.7 5834579.4 5501601.9 11001327.2 5947890.8 6743076.8 13039786.4 7311643 6444177.7 6674758.2 8695270.5 15370025.8 14489982.7 11480707.5 11616296.3 12747551.6 13493751.7 7112912 6992748.4 5648937.9 6269996.2 7573249.9 7193354.4 5375399.5 6645216.2 6157949.8 4745601.9 7229336.6 6280739.6 6838018.2 7792827.9 6574351.7 7496438 7982082.1 6045324.9 6893109.1 7008182.3 15736793.4 7223943.9 6811533.6 7372973.5 6587570.5 6686970.2 6666291.1 7289832.9 7792302.9 8528588 6992276.5 7440496 7387797.8 6496806.8 0 6906150 6034332.2 6376713.7 6374126.8 5874980.6 4700494.5 6840691.8 6624191.7 14989130.9 16395935.5 10195471.9 9376634.3 13208390.6 13091132.6 7102465.8 6282626.8 6072311.4 5163126.5 8212981.1 6024330.2 9558789.8 6919977.1 6130814 6757263.5 8487018.9 9172234.2 8012221 7016748 6831546.2 7492146.7 7648444.1 6038735 5581503.5 7096328.2 8012667.7 14968229.7 13670846.9 4817967.9 6859201.2 6278675.2 6879143.1 7606371.8 7915366.2 6866658.8 5893621 6366394.5 5820713.7 6240220.7 6467354.8 7282078 5500456.2 6600717.9 6881859 6622966.4 6060717.1 6984794.3 7227008.9 6423305.9 16060061.9 15135905.7 10524700.5 11114537.3 11787663.4 14198931.8 7446014.2 5395766.5 4994125.2 5333822.2 6740214.2 5618272.7 7191259.7 7954665.7 7905341.5 6941400.9 10909403.1 6510698.1 7982339.6 6303332.3 5550832.4 4760062.4 8840716.6 6946108.5 5423513.1 6337187.2 13956513.8 12698157.5 6274498.8 6798072.2 7354053.2 6217123.7 7005058.3 6294982.8 6828500 12375020 6742141.2 7747230.3 0 6565739.2 6942112.1 6885938.9 7974663.4 7341649.5 6434955.5 6040717.4 5347549.5 13241358.7 14324393.1 11361951.8 4991438.4 498.7662_23.9 - - - - - 498.7662 23.9 4 498.8194_129.6 125631 0 230229 0 210955.4 174009.1 84491.4 302454.1 221143.1 184349 342752.4 339202.3 309060.5 140572.2 378218.5 360737.6 251061.1 298993.2 196126.1 533797.3 453487.7 948298.4 268624.1 496854.4 735848.7 0 0 351898.1 381180.9 389606.3 268252.1 659309 329017.4 455805.7 551888.8 366017.8 417765.1 499091 385796.5 447112.1 627625.8 357931.2 499299 289008.5 319263.2 435614.8 743968.2 348585.3 159905.6 0 143394.1 0 0 0 699366.3 288875.1 437994.4 383495.7 817873.8 667340 376858.5 217853.6 544364.8 450677.6 176063.3 299602.2 441095.5 539825.4 319913.7 405062 213958.5 221419.5 496722.6 779326.1 0 0 117565.8 613093.9 462308 410661.9 598362.4 432279.2 418037 440485.1 274814.7 214021 196666.3 419980.2 201344 169598.5 240952.3 249567.2 125783.7 569710.9 505575.6 252439.1 209121.1 0 0 0 0 0 41696.9 400041.3 279980 266031.5 238650.1 608238.5 701879.8 371500.2 334079.1 345190.2 426400.8 430447.9 555452.6 187559.8 648878.6 383449.1 313039 217384.2 380119.7 573372.2 381445.7 0 287509.9 267485.2 260357.1 478678.3 259261 405789 345932.2 425091.8 550139.1 149524.4 476621.4 329928 332026.2 559294.9 276868.2 325372.6 135725.2 519531.9 159006.8 290382.1 237655.8 759567 0 0 0 0 0 0 213465.3 260601.7 864402.7 346772.8 289004.9 242760.9 228351.3 341070.9 449798.7 421126.2 281921.6 221282.6 287225.5 248653 260998.9 412026.3 398682.7 433057.5 303292.9 325020.2 301486.1 0 0 158648.2 275024.8 645258.6 892704.4 352072.9 442479.5 303923.4 206953.6 316945.3 370019.6 438148.3 0 334941.4 569435.4 317814.7 455829.1 676085.8 281451.8 138569.8 0 0 0 132143.1 0 0 0 0 0 209205.3 208490.7 341328 779397.3 357542.1 0 0 0 320985.7 0 249489 0 446488 0 0 330680.5 222501.1 0 0 0 0 0 0 495503.7 0 0 584024.1 0 0 0 0 127927.7 0 0 0 0 248710.1 0 0 348377.4 0 0 0 0 498.8194_129.6 - - - - - 498.8194 129.6 4 498.866_135.6 0 48948.3 35828.3 0 300101 204355 251804.1 146960 216415.8 253425.7 269272.8 187090.9 266927.3 254678.1 285603.5 272846.5 291522.6 312381.8 189033.1 313460.2 239308.2 291832.2 185510.7 351024.7 316089.8 58391.5 109644.8 163584.3 264116.1 110812.7 265666.9 297321.8 184155.8 299822.3 204702.6 161813.3 159072.5 283109.4 143135.6 144877.1 146103.3 237234.5 78762.9 148142.4 109410.1 146160.9 164835.1 165987 47429.8 0 0 0 0 0 251081.3 0 175586.9 123734.7 231055.2 213171.4 214567 185439.8 138045.7 161143.4 214890.5 174262.7 308654.4 158191.3 92627.3 135885.5 147416.2 233659.5 150191.7 284853.2 0 0 0 209100.6 144557.7 166065.1 169203 107294.8 149511.7 251480.2 364710.8 243853.7 221017.7 246495.1 224046.9 340500.1 169057.4 82610 0 323635.7 67806 424326.6 316017.5 0 265537.2 13379 74590.4 0 60187.5 144627.9 274194.7 134216.1 143873.2 215158.7 197410.1 243331.3 91713.7 284649.2 180742.7 124220.1 152385.3 355690.4 203623.6 203065 165857.2 186027.6 162827.7 249729.2 205672.6 98182.8 361304 273700.1 300521.5 120365.9 173041.1 189439.2 128204.9 271846.4 246749.4 138158.4 215009.7 206725.3 97796.9 279387.1 374928.1 222032.4 261748.5 377337.4 341580.3 239495.5 262488.7 178027 0 108022.6 21693.2 138227.4 160649.5 261489.4 223922.5 407234.1 413672.2 427301.3 59711.3 276392.7 269363.6 199153.9 241969.3 227832.1 195246.5 108953.7 132982.1 205041.6 210833.2 152151.4 259109.4 350223.9 236629.9 301408.2 138249.6 0 171370.8 316133.2 140148.1 0 0 213159.9 236853 159224 147069.7 171210.7 129959.1 102257.4 183893.5 151355.8 182146 175052.1 139890.1 98404.1 206977.9 200309.8 129322.5 227522 0 0 73986.6 80001.6 213662.3 163573.2 248628.1 313982.1 280488.9 106176.8 241633.7 212979 0 0 0 259285.1 239659 120992 0 179918.9 177167.7 142445.3 158105.3 175142.4 267309.7 0 78191.3 56672.6 148571.6 152650 236052.6 311229 208075.6 291018.8 296887.1 199120.6 267839.1 200415.3 120345.4 205225.6 217463.5 314266.6 173957.7 239748 0 486883.8 155803.3 94992.7 0 57554.2 0 498.866_135.6 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate 2M-H Unique NA 498.866 135.6 4 498.9217_31.8 0 0 0 0 0 0 0 0 529351.2 0 0 0 513968.4 809315.2 1041392.3 1272806.1 0 0 0 0 0 824421.4 422065.5 546255.4 1378874.7 0 0 0 0 1439385.3 965128.4 0 1754387.8 1336064.7 0 1267195.9 493548.2 370013.7 1528102.3 1373328.1 1406814 949074.9 980798.5 0 0 0 0 0 0 0 0 0 0 0 1010238.3 1610753.4 0 0 0 0 0 0 0 0 0 1646447.7 0 1179917.3 0 0 0 0 874321.5 621363.5 0 0 792924.7 0 0 888284.4 483888.8 0 0 880438.9 0 860513.8 700698.3 397214.4 0 474377.9 723047.2 1919663.7 525787.1 1221359.3 1668307.3 788939.8 1517437.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990277.7 0 1358601.4 0 0 0 712552.6 0 1002202.8 784607.4 476458.9 0 0 2405832.1 438089.7 0 2185309.3 816405.2 751209.4 821887 0 0 773351.6 1173363.1 1055419.1 1098546.9 0 0 599782.8 0 1540608.2 703128.7 819517 863428.3 654066.7 0 0 0 0 0 1392578.6 1166594.1 697588.6 0 1178535.6 848045.1 1104365.4 863824.7 437421.3 832837 455178.8 1047931.9 346536.7 922304.7 0 851233.7 1568701.9 722635.7 703911.5 1928051.4 962741.4 641211 1593027.1 0 2247207.8 1253300.7 652842.6 1754366.8 0 1184110.4 1555712.9 1319492.8 573646.8 478566 520036.3 0 0 0 1204454.2 735678.2 783739.4 0 372358.6 0 1443430.6 0 0 0 0 0 0 0 1382679.4 0 1121748.4 1890464.3 975663.4 1110506 389094.9 659075.8 1474845.6 0 0 0 1422811.4 2445565.1 595462.3 0 742636.6 0 0 0 0 930924.8 0 681294.8 1367543.6 0 0 0 812405.8 1151262.5 364533.6 0 748012.6 1249659.1 0 717110.3 459007.4 840831.2 673943.2 1250020.8 0 0 0 747572.3 498.9217_31.8 C01272;C04477;C04520;C11555 1D-myo-Inositol 1345-tetrakisphosphate;D-myo-Inositol 1345-tetrakisphosphate;Inositol 1345-tetrakisphosphate;1D-myo-Inositol 1346-tetrakisphosphate;D-myo-Inositol 1346-tetrakisphosphate;Inositol 1346-tetrakisphosphate;1D-myo-Inositol 3456-tetrakisphosphate;D-myo-Inositol 3456-tetrakisphosphate;Inositol 3456-tetrakisphosphate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M-H;M-H;M-H;M-H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 498.9217 31.8 3;3;3;3 498.9219_159.4 0 0 27130.5 59806.1 0 0 0 0 26780 0 0 0 11604.2 17722.1 8682.9 9359.9 0 110947.1 0 0 0 15294.8 23919.7 11343.5 7858.6 22138 20865.5 18531.1 14261.6 18654.3 4361.2 84920.1 13975.3 12196.4 0 9897.3 15935.5 4222 15607.3 33206.9 11047.7 17048.4 12809.6 0 44982.2 14770.9 17518.8 0 0 19202.1 25166.8 30717.3 35399.6 51325.3 25080.9 29932.2 65777.6 0 1429.4 0 31560.8 67362.2 12072.4 0 31061.8 10201 4043.2 43247.7 32343.5 0 0 84655.2 15807.8 4635.7 25357.6 39532.5 19345.9 0 23501.6 4846.8 12578.5 6462.1 0 4342.9 16421.4 1724.3 5802.1 8652.5 0 725.1 8422.8 8288.7 2328.5 1677.2 3855.2 2468.3 4663.1 36239.4 0 0 20608.8 133435 0 19249.3 0 0 0 0 0 0 0 12270.8 30171.2 25324.2 15750.9 10262.2 0 9917.5 0 15449.9 14313.8 12089.4 33688.9 26239.1 31308.3 8347.7 0 21179 8456.5 9735.1 10243.8 0 0 10254.5 7954 18227.4 41737.1 0 0 10754.8 0 18307.2 10952.3 16575.4 9528.5 8001.6 27394.5 0 0 0 0 10865.6 16916.9 5066.6 0 10717.8 7217.3 11923.1 18911.8 10062.8 11403 6621 12973.5 27131.8 8892.5 0 12042.5 19181.5 10082.6 3761 11429.9 12348.8 13201.8 0 0 0 12811.4 7054 6609.2 0 18655.2 41717.7 12025.8 110612.7 18902.5 28933.4 0 0 0 28164.3 25573.1 35069.5 0 20316.8 0 65597 0 61740.8 0 26151 0 0 0 7087.4 0 12451.8 7911.9 0 8092.4 12547.6 0 5925.7 0 0 0 14417.9 91892.8 5728.7 13660.7 7065.1 0 0 0 0 16636.8 0 13081.5 15990 0 0 0 22305.9 21704.7 21889.5 0 31736.2 11822.5 0 13160.5 23774.5 16821.9 10118 32293 0 0 0 76206.8 498.9219_159.4 C01272;C04477;C04520;C11555 1D-myo-Inositol 1345-tetrakisphosphate;D-myo-Inositol 1345-tetrakisphosphate;Inositol 1345-tetrakisphosphate;1D-myo-Inositol 1346-tetrakisphosphate;D-myo-Inositol 1346-tetrakisphosphate;Inositol 1346-tetrakisphosphate;1D-myo-Inositol 3456-tetrakisphosphate;D-myo-Inositol 3456-tetrakisphosphate;Inositol 3456-tetrakisphosphate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M-H;M-H;M-H;M-H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 498.9219 159.4 3;3;3;3 498.9305_159.7 23438719.5 7100743.9 11325873.8 11301728.8 20178134 6926733.6 12777846.5 27405029.5 8798065.6 14238036.9 11742216.2 9916946 7718370.1 7566592.1 7519479 5552783.9 5366795.7 24998772.4 14598588.2 6381167.9 7322672.5 8783748.1 11729160.3 7130672.6 5739147.9 12122848 11762591 11912696.2 8433087.2 10944357.1 6117647.6 28892214.2 8704871.1 7255257.3 9598929.6 7746148.9 7158405.3 5272771.6 7088925.8 11532676.2 7573530.3 9767225 6527260.1 6012977.6 15934333 8530980 6180179.1 6535788.3 11110313.8 11238989.7 8496716.9 8353249.2 13769219.4 12862932.7 8746397.8 9167667.5 22944322.3 23012608.3 5536030.9 15861589.1 9368627.2 22653513.6 8486759.1 10086743.8 10810090.6 6763833.7 4568291.9 5561354.2 5339546.9 5163774.8 21313944.6 17913623.2 6704704.1 5396036 14597887.5 14792186.4 14331829.7 6857214.9 7810538.4 3529318.2 6732825.5 3659285 10125336.8 4457475.2 14712070.5 4535101.1 13639351.3 10259223.1 19274586.5 4545397.4 9090038.2 6881067.2 6816350.6 5682804.3 4480640.8 8559798.5 11164269.4 14483961.6 14454478.2 10189011.8 8675826.1 12647943 13373279.7 14178267.8 13965547.7 14717963.2 9467079.2 15723294.9 5647851.1 14381109.6 13181854.5 5870473.2 14385138.3 12920532.7 8007726.7 4697402.7 19229158.7 4013137.6 19106661.9 6676270.3 8844367.6 4434791.3 13825063.6 13982512.3 8714871.5 6792982.8 12960442.2 11505927 6872067.9 13630699.7 4069922.8 26148610.1 14891485.5 8134019 3584829.5 24704394.8 8666690.1 1717026.1 6829808.8 6881186.8 8491638 5894223.9 8730600.4 12229311.5 9587563.3 6097744.8 13367950.8 13657433.6 7062329.9 8559826.7 9352726.7 12278651 14555160.7 4392014.7 6819945.8 11142633.3 2509327.4 10026138.2 7837886.4 7376453.6 8651374.5 5951726 5220600.5 18462159.7 9103812.2 9507976.2 5991287.3 11354716.4 6319118.9 2738337.7 16462567.1 11930565.9 7860134.5 9772164.1 12205820.8 27986970.1 5379069.7 7497725 9194775.6 13226970.6 6062406.3 8719354.3 11121660.2 23532571.9 5940262.2 7304898.6 23948098.9 14477462.2 8717033.8 10403456 5537525.6 6037394.2 22451805.9 6633898.5 17038852.5 12868749.3 14259849.7 9076233.4 9382185.7 8547203.8 14020935 13833120.3 12891512.3 3365960.2 8053999.9 14467041.9 8793620 7592056.6 5254447.3 6066933.7 2136733.9 2181505.8 10388753 7644867 12023100.3 7630019.9 5966773.8 9814403.6 13985684.9 7629686 20429289.2 8663631.6 14262503.8 14335668.2 2582995.3 7745683.5 6559074.1 12466895.6 12713671.9 8405430.6 9530918.3 8808711.6 19667068.5 12510774.9 4069015 7338820 10544322.9 10369508.5 9650852.2 7956016.5 7853373.1 10488756.3 20487248.9 14278422.1 13471082 10072659.9 31505779.1 498.9305_159.7 C18142 Perfluorooctanesulfonic acid;Perfluorooctylsulfonic acid;PFOS M-H Unique InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N 498.9305 159.7 3 498.9905_19 66967.5 0 0 0 0 703973.1 788159.7 664334.8 79704.1 1145095.7 422740.3 169000 67503.1 3131038.5 39716.1 222112.5 94423.9 0 1171113.5 1564637.4 122538 694207.7 195579.3 902853.1 1636716.6 0 0 82457.5 1970521 129307.9 318711.1 179089.9 169664.5 1184385.2 125109.4 84962.3 1313126.5 812306.3 106250.3 197662.7 217405.4 735269.5 145783.6 597987.2 0 920159.7 728851.7 449516.9 105573.6 178756.5 0 0 0 0 2166692.1 118000.2 312768.5 250292.4 270587.9 667567.7 331119 0 820652.8 106123.4 552541.1 1249143.8 215790.4 202587.6 228757.2 183870.7 297176.6 239313.8 254572.9 164659.3 0 0 163518.8 305088.8 301543.5 713473.5 214110.8 281722 2636219.9 258844 978011.6 922290.2 250643 2600896.6 1167513.1 612882.9 1005447.9 102226.8 244609.3 312221.3 251389.3 132231.9 693934.6 0 0 0 0 0 0 262139.2 175508.5 119873.4 774129.3 730229 187070.6 1537553 251963.2 195514.3 883928.1 436643.6 218777.5 218263.8 280381.7 745413.3 988482.6 3569676.4 434903.9 303229.7 879573.8 0 259051 243471.1 159891.3 204287.8 529624.8 1087081.8 273320.8 195986.4 802831.8 1810960.8 290172.3 214772.7 769159.8 0 251598.2 161754.7 286785.4 343802.6 724475.7 179658.8 1047207.3 267000.6 0 0 0 206082.8 501374.7 63189.4 294460.9 289132.3 283364.1 299230.2 349619.3 282528.9 827436.9 411878.4 592795.3 287552.7 1224313.2 369826.8 409343 416455.4 756505.3 358929.2 472149.1 397647.3 301382.3 1185859.5 273254.2 1630249 227467.6 670735 304668.8 332025.3 191867.2 205913.2 301745.9 577748.4 350776.6 3829355.5 337939.8 299299.9 297133.6 1514389.2 1635341.2 401519.6 734462.9 345959.7 294967 289001.3 449353.3 608479.5 0 0 0 0 149573 4452194 378172.9 926097.9 370912.5 359138.4 1183597.5 441957.2 609490.4 427190.2 1090573.7 433012 451323.7 338655.7 418811 321379.8 317430.6 316483.9 405534.6 416334.7 645908.9 423447 0 0 396304.5 391785.5 433245.5 376879.1 324350.6 421783.1 1193705.1 335474.8 736734.1 380305.4 0 369132.4 379276.1 401564.7 393301.2 540456.9 366292.1 375032.3 352097.8 253873.7 308836.5 764370.5 675653.9 498.9905_19 C09245 Thienodolin 2M-H Unique NA 498.9905 19 4 499.1351_160.9 226211.7 0 128163.2 102608.2 189468.9 0 220763.7 36377 0 24380.4 0 0 0 0 0 0 0 56111.7 33733.6 0 0 0 0 0 0 128949.5 93289.5 113619.1 0 0 0 88408.9 0 0 72760.8 0 0 0 0 69884.8 0 0 0 0 29503.5 0 0 0 59346.1 6100.4 51852.7 0 60760.8 54961.8 0 0 0 43289.4 0 27216.1 0 107386.9 0 386130.1 0 0 0 0 0 0 46970.9 281615.9 0 0 55909.7 48943.8 0 0 0 0 0 0 0 57491.9 0 0 0 0 33245.2 0 0 0 0 0 0 0 0 53243.6 69014.2 29466.8 0 42390.4 37419.6 41877.7 0 0 0 0 0 0 0 0 0 0 0 0 26119.6 0 98159.9 0 0 0 0 42730.1 0 0 0 0 0 0 0 36670.3 0 0 0 512707.4 0 0 0 217999.7 0 180105.7 186872.8 0 0 62900.1 47488 43697.5 0 0 39296.8 57601.1 44618.7 363066.7 0 162371.4 0 468706 0 0 216784.7 0 53104.6 51007.5 0 46656.9 0 0 0 0 48179.2 51498.2 0 55381.6 128471.9 30512.6 0 0 0 28962 0 0 0 18489.8 0 0 31351.5 10542.2 0 0 0 0 24319.9 0 56530.6 48492.8 101131.6 0 0 0 38761.5 37720.3 0 123303.4 0 0 0 0 0 0 62405 0 0 0 469962.3 0 0 0 24472.7 0 44000.2 0 33377.6 0 0 0 0 0 0 0 0 0 45230.6 0 0 0 0 0 0 0 0 0 0 0 0 0 107948.7 499.1351_160.9 C09405;C09463;C09636;C14895 Enhydrin;Glaucolide A;Diffutin;1-(2-Hydroxy-3456-tetramethoxyphenyl)-3-(2346-tetramethoxyphenyl)-2-propen-1-one M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 499.1351 160.9 4;4;4;4 499.2163_189.6 304132.1 261987.7 80937.7 0 235222.5 294762.3 250442.5 329069.8 358427.6 302790.8 242094.3 119437.3 317324 370600.9 265753.5 205167.8 467404.8 366928.5 137651.7 517018.8 341218.8 240430.6 424513.5 232037.2 833024.5 214085.7 107828.3 571473.9 162977 504506.1 420842 302718.2 289767.4 258100.4 479243.2 336355.9 426833.2 227308.1 284796.4 384229.5 227423.9 252418.5 295863.9 316757.7 186740.9 244575.3 195156.2 136520.7 95048.2 37504 89598.4 139142.2 356963.3 256984.2 430706.6 294351.4 243025.7 270754.9 307391.7 346325.9 375903.6 490902 268979 184305.4 181890.5 268249.4 139996.6 199915.1 190296.5 391025.6 299854.8 241169.5 65816.7 305610.5 318654.1 112526.7 772419.4 209698.4 548839.3 373537.9 630327.9 341006.9 568518.8 262923.7 29087.6 315626.5 306878.5 234348.4 422778.8 165492.9 295151.7 217950.7 363682.7 242053.1 97426.2 104166.5 302377.2 0 27735.1 254837.9 124454.3 244939.6 488870.1 416721 308104 289841.8 280538.4 0 273331.3 626097.1 230458.4 393365.8 349636 473104.3 81206.9 304581.4 101903.1 328367.6 207599.1 283744.4 409079.7 141056.4 0 104990.1 147357 171553.6 469065.8 452620.6 221443.1 0 111576.1 0 0 112052.1 214815.5 482064.8 317316.7 0 407739 67580 0 175758.2 0 236889.5 0 0 59261.8 0 186803.2 140528.1 0 0 217823.5 477432.1 585645 483571.7 0 711769 226081.3 274974.6 127010.2 0 376339.2 406894.4 211021.8 0 242515.5 121786.5 216284.2 252739.9 334097.5 215564.8 165589 113832.8 187153.6 121150.5 0 0 0 391635.9 0 0 273397.6 0 279782.3 194601.6 229549.5 171778.1 482402.4 160069.8 0 351095.1 0 174104.4 0 0 0 147942.1 245534.4 0 127082.3 0 0 140798.2 166233.8 0 0 541143.2 262156.2 220875.2 716634.7 206522.2 238028.4 420574.8 192936.8 252319.1 0 246530 303156.7 394178 307940.6 291281.7 0 0 356037.3 238781.3 158776.1 136526.4 164010.1 0 0 0 0 0 0 273928.8 0 305923.8 0 0 0 0 0 0 117040.7 89294 558312.7 499.2163_189.6 C07560;C10642;C10687;C15039 Methaqualone;Arborine;Glycosine;Glycophymoline;3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=XSXQXHMPBBNYRD-QHCXFGIZNA-N;InChIKey=XVPZRKIQCKKYNE-UHFFFAOYSA-N;NA;NA 499.2163 189.6 4;4;4;4 499.2656_189.6 1558831.1 855877.5 1696879.4 1625127.3 701867 1417876.1 758593.1 3304415 948626.4 1078813.3 1307429.3 759908.5 990740.7 1259715.1 1528109.1 1734797.5 561658.3 948427.5 1715877 612830.5 256142.1 1723831.6 666576 743409.5 928337.1 1787314.6 1797054.8 1426511.8 1502391.7 747672.4 552159.9 3577819.5 1988039.7 508801.9 2285108.8 2517906.2 595902.1 1085106.9 1598162.5 1685378.3 562776.7 777365.8 1389075 722574.7 1376236.9 2228247.6 1789267.3 1254830.8 1520818.7 1505585.4 1085255.9 916908.5 1564059.9 1464006.5 1294331.8 1851235.8 1246332.5 1279777.1 593857.3 804863.3 2297898.6 1008086.7 1874788.2 1515479.6 3399402.8 923966.3 2125570.3 691906.2 568047.6 569799.5 885193.2 1287424.8 472954.4 749335.8 1513225 1505289.1 1222331.6 568450.6 2598194.1 582723.5 814024.9 848949.2 1491625.6 1059645.3 1226365.3 2450635.9 1028615.1 1951841.8 795945.9 475212 2712898.7 713211 1978269.9 992462.3 1081717.1 3198314.3 909604.8 1498514.3 1379698.9 1040808.8 1142730.8 1741659.1 1741072.6 1130492.8 889146.6 952707.3 705114.1 1161080.6 1026711.4 1189287.8 1105171.9 3698443.3 1119563.4 835348.3 769604.3 936374.2 1361548.3 1086208.3 1339336.4 973327.1 1271541.4 1025626.5 1618308.5 1722536.3 880164.7 2199555.3 1237002.5 1394139.6 729850.3 1100796.3 538060.7 863574 1411879 4187328.5 411436.8 836137.6 727955.2 0 916524.1 1033949.7 1380446.6 1192154.2 1433188.1 1540513.8 1473222.3 2197370.9 1733216.1 1754084 925028.6 1033395.3 1472148.4 1404270.3 1038506.5 1243497.3 1229660.6 1094252.5 1041196.6 1342206.3 1050484.8 2712665.1 1380089.6 1145795.9 1564402.7 181487.4 2624134.5 940415.1 555414.3 671379.3 895534.3 970157.8 343990.8 726782.4 1717455.7 1576470.8 1474907.4 980993.6 1263039.5 3052644.6 880571.9 1324863.3 704868.8 497523.7 868394.1 914735.5 1541440.5 1037748 3766044.4 675876.5 1396663.8 1030500.3 1244130.1 759482.2 1596124.5 1576830 2415721.7 2151544.4 1949781.9 1892123.6 1005327.9 961904 1401130.2 1393775.6 1240173.8 1317817.5 1703000.6 1376541.4 855028.7 1267710.6 1657125.4 567629.6 987396.4 1355924.2 2834657.5 1327523.6 795736.5 680012.6 1662090.4 500664.6 2011674.7 1542363.9 782591.5 854365.7 1345397.9 1334401.6 1021765.1 1604726 1190681.4 1021279.9 631557.5 783334.8 584692 739481.7 3218276 673087.9 0 881645.9 3859834.9 1847857.5 697022.9 1035124.2 2916723 1436186.3 853126.8 1375039.2 1306010.4 1070340.7 1446480.1 499.2656_189.6 C08633;C14541;C14542;C14543;C14544 Pristimerin;(R)-4-Deoxyindenestrol;(S)-4-Deoxyindenestrol;(R)-5-Deoxyindenestrol;(S)-5-Deoxyindenestrol M+Cl;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 499.2656 189.6 4;4;4;4;4 499.2919_51.9 3939512.8 8665628.1 6565633.8 4485076.7 1579598.2 2712812.5 12792893.5 1651586.2 1256418.2 6608279.6 18750599.3 3697433.9 953307.8 1101474.9 1367507.6 1881663.8 1623486.2 1492645 3493470.6 787095.4 1293869.7 14854086.2 11289176.4 911007.9 733167.1 7165857.3 7276770.9 7297280.1 3177656.4 4863300.3 2782793.7 921065.8 3556083.9 2389259.9 1850006.1 2965910.5 585658.2 3584146.8 24157334.8 1859907.5 1752791.4 1197246.7 1501152.4 1627209 8670337.1 3550518.3 1741680.8 1087652.7 6228814.6 6130158.6 12084990.4 13581577.8 7761252.3 6990411.1 3175034.2 4315695.6 332191.1 728453.6 4703256.2 0 1056194.1 14342511.4 4928000.5 4457326.9 3689393.4 9806336.4 682575.2 6239896.8 1283030.5 0 8662736.3 0 385952.4 1358025.3 5876285.9 7596354.7 8334743.9 2970694.7 666910.2 748027.8 0 17066265.4 1245637.9 10255426.5 9317604.3 4510015.3 0 6472137.8 3010543.7 584340.3 11982211.5 0 868143.9 3879183.9 493263.8 6342452.3 0 6848667.7 6786301.6 14026841.5 11533481.1 6319987.2 6156993.8 4590102.5 5635024 9250664.8 0 0 701028.4 0 1857749.2 8934751.7 677573 2782202.4 0 10643019.2 0 14895154.1 11642980.5 0 3200307.7 4742442.1 92423.5 4658640.5 141641.6 217620.3 4934448.9 8251419.3 5690885.4 2084133.3 15873182.2 7646370.6 190526 7068867.1 0 11483837.7 1144940.4 0 15827660.5 2976329.7 501108.9 3890575.5 1370790.8 1171109.8 0 1157727.8 6821981.8 8709133.9 10025992.8 6968717.2 5368344 3468463.2 28104275 2019301.5 10725745.8 2588007.4 2036377.1 5639170.5 3738627.9 1666452.3 2154915.9 2044689.4 1608895.3 1748323 3662651.4 2434327 1952244.3 2930699.7 7009275.8 9106823.7 2914858.1 6063172.7 2127135.2 4945143.6 4164005.3 1856326.5 1675460.7 2045860.5 1471861.3 1662108.2 2018132.5 2068648.8 4491224.6 1582630.3 19332495.6 2931465.9 2017825.8 3192267.7 2655208 2622189.2 3537893.6 3506984.8 20287980.6 3405112.3 2022893.7 2557697.1 6196752.5 6200583 7194944.1 13199231.5 8114623 7976061.3 9489474 5893970.7 5331700.9 26066096.5 8994257.9 1989336 4407857.8 4708508.9 2690921 3672812.7 3800228 2120212.6 2713185.7 4720063.1 2076661.5 902568.3 475597.3 1166187.8 175256.8 2731025.7 7643049.4 7379774.8 1389150.9 4128131 6464317.4 2996828.5 6694732.1 1070014 0 1626645.1 2955972.8 461987.5 0 1498061.7 3856745.3 4877884.7 0 0 2525706.7 0 1793991.8 7611299.3 7415637.4 15073935 5395993.8 499.2919_51.9 C11758 Mupirocin M-H Unique InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N 499.2919 51.9 3 499.2923_186.9 32658.1 451196.8 402948.2 410691.8 286560.4 583884 44016 132002.2 200363.7 159854.4 625037.7 65063 42394.2 724792.3 260692.4 0 115281.6 161858.5 316378.9 64355.3 144964.5 152348 0 562349.3 293422.2 219477.4 298968.4 92749.4 120981.2 123888.6 4997.1 1997.7 671761.3 37488 51939 519819.8 448109.7 303013.7 293188.7 104735.2 11771.1 19234.7 250602.8 7628.4 10726.3 125518 98.5 448813.1 646468.4 462602.6 272185.9 186233.5 441119.8 535842.7 391723 149548.8 96272.6 117224.2 115568.6 919.6 308200.3 439822 549867.4 269329.4 298405.1 12472.2 296382.4 0 230123.1 328322.4 163833 74339.5 0 89875.4 652457.9 816138.5 128065.9 48064.1 157661.3 0 691813.2 201936.2 156207 0 117591.7 121858.3 162946.6 15741.2 67999.6 133760 194788.8 88357.8 22959.9 102445.4 162597.2 295534.5 481743.5 597411.9 643446.6 224059.2 214966 530475.6 786114.4 90964.4 248301.4 69848.4 248109 121239.7 574020.4 179383.5 70892.2 234510.8 174935.6 169000 102911.4 195960.1 163226.7 637642.9 284687.9 109220 160561.5 348176.7 42721.5 423186.7 138368.8 135541.2 52874.7 108804.5 192416.5 285128.2 149600.4 82845.7 63555.7 384798.7 119302.7 191405.4 148858.2 0 4747.5 25569.3 106874.4 164167.9 343311.9 140008.8 17859.7 82055.7 846310.5 903725.9 280672.1 356146.6 637332 563777.7 242557.5 398038.7 35711.9 141680.9 245213.6 158551.6 218830.6 122042.8 48599.1 180779.3 269838.8 107978.1 465967.4 72215.4 117380.9 109782.5 466645.1 156939.6 197161.8 192607.7 114489.6 660974.3 445473.7 280222.9 192536.9 418470.9 130788.2 162664.5 165109.3 93355.5 82733.1 40075.4 59607.1 35637.6 135638.7 152371.6 31379.1 32168.9 43306.4 176522.2 46681.9 37613.9 137588.6 75240.4 701312.4 985626.8 428392.1 312454.7 545996.5 592472.4 25966.8 412873.9 181238.4 155098.6 171875.3 217253.6 30481.6 147697.9 117899.8 187212.5 157756.6 106964.1 145988 144683.8 79404 288558.8 32188.2 128833.5 58256.1 144626.2 842910 558932.7 142174.6 207006.6 590894.1 59055.8 234917.5 30847.7 57138.8 475481.5 21006.7 72054.9 0 28563.5 158712.7 27282.4 457578.3 146588.3 223312.7 88774.4 144673.5 835064.8 447971.5 277640 165902.7 499.2923_186.9 C11758 Mupirocin M-H Unique InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N 499.2923 186.9 3 499.3074_166.7 227232.8 73029.3 95610.9 88019.8 26496.7 0 6169.8 329484.2 255088.9 331911.4 165678.8 140982.7 245977 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2480925.7 804349.9 603408.5 1379081.2 921569.7 1050003.3 364555.5 1157037.2 657968.6 0 0 0 0 0 0 0 0 311492.2 0 0 0 0 806093.1 251119.1 1437716 0 0 0 1308901.1 0 0 1773576.7 0 1077478.7 0 0 0 1485930.7 0 750839.4 1683886.9 287417.4 1314616.8 883349.9 1218716.4 1586266.5 455576.3 0 0 0 0 431231.6 641669.5 1585491.7 1807662 1459746.2 398880.2 0 0 1503510.2 499.4013_32.1 C10771;C10780 Leontiformine;Retamine 2M-H;2M-H Multiple NA;NA 499.4013 32.1 4;4 499.6558_20.9 690155.6 480663.4 470172.8 660191.5 352085.8 421779.3 1318471.8 732125.8 492447.1 601560 776277 1442691.2 831149.5 478827.4 392324.5 771367.9 1204512.7 623204.3 838544.1 1100123.3 842434 675150.6 718275.3 887025.5 1099587.9 476075.3 544283.8 435478.2 304064.3 1122692.6 1002294.3 531006.7 1011889.1 444040.8 868186.9 731327.5 748257.7 513773.2 545251.9 1071531.1 919941.8 645324.4 1298510.7 524597.4 530245.7 898918.6 856099.4 497225.8 620587.1 492242.5 218579.7 0 0 0 752732.7 822994.8 1017406.7 319318.3 524939.2 589612.3 752609.8 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1918265.3 2937929.2 3692342.7 4053878.4 8243579.2 6491609.8 5675307.2 4035394 2971507.8 5400034.2 5376366.3 6705279 3558260.8 4853567.1 9396086 8967613.5 11806882.5 4965794.2 3585780.9 9332372.6 4293600.9 8856004.8 6059061.9 8645296.6 3387999.3 3559175.9 2520186.9 7302392.7 4635706.1 3519892.1 7440035.7 6968331.7 6521036.1 7109193.6 5706270.5 2192109.8 3873751.5 4067618.5 2110629.9 6722355.1 10102433.1 6129167.8 6036793 3085834.6 4961317 5335127.3 4406529.5 5811964.2 7064305.1 2780184.6 0 1691184.9 2486102.7 7744793 5313769.5 6038735 7291522.5 7642142.6 8458704.2 6152445.9 8249820.2 7261297.5 8147259.6 6372486.5 3973478 6248438.3 6828443.3 5291637.9 4437939.8 5668028.2 6968509 5895459 6589545.5 2756053.4 1903647.6 5346956.3 7838012.4 6700711.2 7772785.7 5608256.2 4921589.6 6330208.6 2576109.7 5888201.2 4458608 0 9118729.2 7151718.6 2305137.1 8388368 5140132.1 9942038.8 8534322.6 4092620.9 3941501.1 348676.9 1800904.4 6090713.3 499.6743_24.7 - - - - - 499.6743 24.7 4 499.9336_159.5 1705800.4 587330.9 855913.6 922712.7 1655608.6 545495.4 1090283.1 2262560.6 726627.4 1173810.8 937801.1 885620.1 654676.8 592094.4 600419.8 476545.1 469795.9 2110671 1361995.9 529550.2 629698.4 730989.5 974071.2 583510.3 494500.3 1000699.8 986501.5 1022613.6 709389.9 879536.6 513628.4 2408694.4 691808.6 617541.9 1145540.4 617860.3 571462.2 440839.2 567685 894251.3 587821.8 897334 501670.9 483067.3 1316176 729658.3 528885.8 573170 850858.6 929739.3 678029.5 736675.6 1096632.1 1052639.4 723157.8 739854.1 1973743.2 1938179.4 547162.7 1288115.7 753162.4 2030104.2 686253.3 840792 867356.5 590968.6 436110 450827.9 501507.8 478892.4 1805453.9 1446416.6 528560.2 488708.5 1167930.1 1201101.5 1127417.5 569010.5 604420.1 298214.8 521119.2 400562.3 789666.5 413601 1190128 415654.8 1101919.1 787211.6 1534079.7 428627.9 748911.3 537057.3 521581.9 510165.7 391986.8 681059.3 914534.7 1210478.2 1141237.7 802992.7 691824.1 1029940.5 1106318.2 1129133.7 1257720.1 1256169.9 674241 1284435.7 409277.7 1167786.2 1105744 449768 1225396.2 1025215.8 647210.7 364069 1586901 370395.4 1555634.5 476741.9 676780.9 421020.6 1090070.3 1103676.9 606422 492293.2 1610419.5 874965.4 499543.7 1110852.8 284549.4 2098635.1 1112091.2 600264 207416.1 2020252.3 666171.4 0 491092.2 516134.4 609706.4 401097.5 649408.4 888752.4 753165.3 479061.4 1065985.9 1034944.2 507491.5 711607.7 745861.1 974539.7 1290399.1 395545.7 827554.1 867116.8 235808 777214.2 574731.3 553012.8 653473 470349.7 423403.2 1522462.1 692250.3 1171895.2 479581.8 816105.1 521108.8 193727.6 1350370.3 996207.7 628216.5 808132.5 1034085.6 2248405.8 447770.5 587100.5 761588.8 1060639.4 487552.6 692220.2 882881.7 1925084.2 504108.2 590007.8 1975060.3 1182380.7 702884.7 796346.2 507935.4 556197.3 1898903.6 583863.3 1348621.9 1000314.8 1108836.4 1139165.9 708733.6 703476.7 1114072.9 1126114.7 1006045.5 289636.6 723420.9 1149693.2 709117.9 711028.1 493509.6 496985.8 208263.1 46669.3 897626.8 647584.8 861546.9 702265.1 581170.4 776906.7 1188678.2 641387.3 1677271.1 692120.8 1184047.2 1199343 269203.9 722310.9 588577.7 1028034.7 992217.4 615565.5 787836.8 680720.2 1643440.6 1013741.8 0 553458.1 861919.8 842481.2 692616.7 665826.7 589665.9 810728.9 1368939.4 1204799 1174913.1 900606.7 2712948.3 499.9336_159.5 - - - - - 499.9336 159.5 4 499.9768_18.9 0 0 0 3249635.3 62201.1 0 763086.6 733875.7 719067.3 0 0 597711.2 0 0 690977 0 2367636.3 0 233405.1 272617.2 1404158 0 1508595.9 0 98177.5 59317 1002460.5 263860.2 1874470.9 1288942.8 0 0 431097.2 329494.7 0 0 440462.1 0 891828.4 0 183156.4 0 0 0 182364 0 0 1298953.7 1073786.8 57646.5 0 0 0 0 43408.4 0 52753.5 50146.5 65063.1 1870589.9 888046.6 17470.2 169479 0 1358879.1 168145.5 980252.1 0 113632.3 0 1116179.5 0 1060802.3 0 0 0 149469.1 978237.1 0 2587871.2 66893.7 46746.2 2911680.8 37992 0 17470.7 462489.9 3861.1 1033884.4 243692.7 54061.4 29673.4 0 44001.4 48365.9 0 0 0 1100760.4 0 0 0 0 224503 183709.8 180837.2 196537.5 169947.5 261326.3 170616.8 321416.7 154221.3 410822.8 682715.9 208751.9 203840.3 959306.3 306541.2 175706.5 220427.8 204595.8 178074.2 166481 5065038.3 195727.2 190639.7 479841 163160.1 184397.7 743475 0 151405.6 388529.4 454847.7 192009.1 184484.9 1214699.3 157095.8 169222.7 171882.8 177040.1 831953.3 170750.4 365328.9 162249.7 0 0 0 0 511264.2 712862.5 334864.5 16816.3 1018314.5 0 73209.4 60865.3 6224.3 151778.7 0 504759.9 32004.1 69140.1 85633.9 51455.8 0 21996.8 0 435722.5 58649.9 556534.5 48004.5 73100.2 2138056.5 39086.5 325873.9 150550.4 1574191 21582.1 1284323 12970.9 815.3 40380.8 154806.2 116048.9 53540.1 0 1790991.2 0 77029.3 1101586.7 71676.3 37212.2 2277297.7 68917.4 664677 0 0 3465236.2 0 87141.6 0 1237992.5 352380.1 140715.3 117943.5 200965.8 156369.4 159275.6 180241.3 208405.7 3352275.7 182455 259124.2 230986.6 205965.5 161690.9 3504239.8 215363.6 165045.1 133207.2 199669.2 0 0 82402.4 140569.5 1579827.2 188736.6 181451 122483.5 123667.9 805946.3 134879.2 220005.2 186243.6 213592.9 144889.5 142863.8 179166.5 212951.8 184258.9 171643.2 160498.9 685391.8 0 0 156849.3 499.9768_18.9 - - - - - 499.9768 18.9 4 500.0731_197.8 715733.7 400136.8 587683.3 616348.9 426994.9 398423.6 612902.1 822833.6 577968.4 875845.2 924248.1 571202.5 467834.7 750596.6 694788 937958.1 589533.3 523333.5 1148502.6 647352 541593.1 545384.3 642042 928449.2 684964.6 612716.3 632608.5 902161.6 408984.8 677543.1 742503.7 676746.2 960397 622164.9 1173624.7 1021976.7 692995.7 713683.3 746725.5 719185.8 441366.9 696908.9 671884.2 778455.4 1351842.3 717601.8 1162326.4 691695 652090.8 577596.1 491007.9 514045.1 689785 697485.8 731033 949504.1 730947.9 823431.3 364368.7 487497.9 877532.4 791192.6 867818.5 778213.6 1213054.9 818652.1 748720.5 584631.3 296317.7 532018.2 650458.8 703077.2 377666.8 446862.8 801179.4 738005.3 597442.2 479973.1 1116160.7 470682.5 821986.5 583949.7 975327.3 448087.6 941200.9 883519.9 824489.1 1145243.2 508217.2 526390.1 920568.2 650452.6 607772.8 624024.8 479174.1 1188899.7 612346.2 694138.6 689015.8 542260.1 435484.5 621881 664080.1 383493.3 810991.5 972149.8 497104 673844.1 655785.3 1010412.8 529214.9 1127611 499001.9 937949 804272.5 730028 515950.2 619276.5 825607.6 708171 748057.3 508709.3 652114.3 713532.4 680048.1 700856.6 1352145.2 573848.6 796805.8 813097.1 401648.3 595872 707488.4 1183729.6 355414.7 636674.7 473758 0 673947.5 856180.9 734637.7 985036.3 957497.3 742433.7 840523.1 712938.8 682926.3 668961.4 397352.3 513342.2 700609.4 661459.2 322287.5 579045.3 965645.4 806282.2 587016.8 792379.8 661095.5 835309.1 668633.9 700310 622723.3 614143.1 1127459.9 1140589.8 544791.3 510851.4 623942.3 673587.8 709726.1 606376.9 720557.7 683069.3 763337.5 1207899.1 476712.9 784788.8 706771.8 826819.9 549243.3 655844.5 470989.4 905171.4 544035.4 598512 1454146.2 419610.1 860851 653872.2 659616.9 578131.4 487634.1 462956.2 1089861.1 886085.4 784492.1 571608.5 649556.9 416901.5 1063107.4 669624 724333.9 730435.7 1051896.2 767032.1 391238.7 665249.1 1075682 0 781489.1 1170595.5 384274.8 774669.3 351851.8 635484.4 818925.1 667993.3 507341.4 738912.1 935192.4 487677.9 760082.2 737744.7 537146.6 850801 571602.5 446471.5 551658.9 707175.2 640958.6 633635.1 716661.4 536439.2 0 585438.9 560995.8 1031674.9 449335.6 508995.6 1043747.1 927341.7 867716.5 747900 728234.8 507126.3 923260.1 500.0731_197.8 C12138 Delphinidin 3-O-glucoside;Mirtillin;Delphinidin 3-glucoside;Delphinidin 3-O-beta-D-glucoside M+Cl Unique InChIKey=XENHPQQLDPAYIJ-XERONKFZNA-O 500.0731 197.8 4 500.278_43.5 2769462.9 3679955.7 587348.6 1156742.8 931113.3 368957.6 3716834.4 0 0 151451.8 2971410.9 1967914 0 0 2317448.1 0 1301699.4 388817.6 5217803.9 0 204783.8 7093517.1 9439669.8 978961.2 0 0 0 1358984.2 0 0 0 101670.3 340161.8 3599088.3 0 1113986.8 433442 1351964.8 10612241.8 623930.8 0 0 0 0 1965496.5 1058863.8 0 778382.4 0 878790 2152245.3 3082594.6 1661466.6 833756 0 2338009.8 608778.3 1135666.5 1299141 8236.4 1018845.6 3967662.2 2045859.9 1315579.6 3511416.8 97466.9 313608.1 2696825.9 0 1973976.3 4666594.1 1581798.8 2665037.7 216256.7 547622.3 1166768.6 5166229.7 4516964.3 1611948.5 238077.1 1242145.9 1832422.1 6216529.1 0 706186.5 0 248708.9 362963.1 0 0 2387551.1 0 0 0 0 0 0 0 0 0 1196755.7 496379.1 714368.8 434930.3 898723.5 1459126 2927326.5 48379.3 232050.9 638686.6 27278.5 1667643.7 1506798.3 476603 1760524.9 682159.9 1964627.4 3277937.6 4818622 140333.8 2868198 389095.1 709511 1466052.3 3219949.8 138460.2 595116.9 868426.9 1192065.4 55386.8 997032.9 1336499.3 0 1765506.5 661130.2 1049825.9 1374648.9 822807.9 1568448.2 3428721.3 551984.7 648246.9 1033894.5 572545.4 1076841 428256.7 1963515 301338.6 647330.3 0 0 30248.2 36429376.8 0 723645.4 0 0 0 0 0 0 0 0 0 0 0 0 0 28506.5 153027.5 94970.8 1694943.1 0 283627.1 0 0 0 0 4911.4 0 0 7908 0 738221.2 1541034.2 6002.7 46153.2 649277.1 0 217577 860803.9 0 23453061.1 10822.7 40218.1 106944.2 346706.8 328863.4 97453.4 3382925.4 1645086.7 1755601.4 1980442.7 81534.2 1688659.7 848809.6 1208544.8 1827701.7 600847.3 1599958.9 3179160.6 984412.8 821918.5 5279076.7 188319.5 181625.7 1690292.4 75077.8 0 524044.1 54086.1 609547 0 0 48732.1 0 2298595.9 158913 1030082.6 3838377.4 747410.9 1945046.1 824210.6 1323732.1 1126890.1 752426.6 1284039.7 2322961.1 0 1844503.4 1266727.5 0 2502279.3 325420.5 1302718.3 692805.4 593358.1 500.278_43.5 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M+Cl Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 500.278 43.5 2 500.2782_197.6 137779545.8 63093671.1 104114215.5 103041434.6 72516574.3 76757747.7 116182327.2 142119781 108971615.1 86707012 164015851.4 103146769.5 89380003.9 120696333.6 125285502.5 171592267.4 111618280.3 94729918.4 213194542.9 126950616.5 85740499 113672829.1 117306703.6 149339199.7 113380507.4 122044575.1 118378863.8 170572894.3 93646543.9 115693040.6 122972747.7 159430976.1 170708608.7 118234415.3 124629765.4 167074200 101953917.5 120200283.3 149675698.4 134306886.6 76691707.4 118544501.3 115687255.6 140103514.1 227454915.6 121233922.1 185878168 117763411.2 112653928.9 110512625 89450588.3 87838228.1 123195084.8 119732001.3 133743266.7 175657941 128520594.3 136309786.8 70149170.2 86780052.8 160737837.1 130856056.2 172003799.1 139441214.5 207044274.6 144397505 137980082.4 107477469.8 66594206.8 97812280.1 115288437.4 116290314.3 70323406.7 84070702.7 126288035.3 125188765.8 110632787.4 84232734.4 167864083.8 86619673.8 143457605.6 105976117.3 163026590.6 84386538.2 163685305.5 148744181.9 150890757 191591963.7 91655671.4 76944914.5 154228564.6 132054058.3 116229966.5 104970425 89744782.2 198658117 88576785.9 122202478.7 116364001.3 94989112.4 98096574.2 123547492 123413728.2 90799808.6 128961195.8 168573109.3 107005709.1 109406899.4 99433083.1 140711939.5 108754680.8 196863573.3 105400652.2 164976670.1 147508209.3 137626132.1 91219208.9 117646014.9 141912214.8 104658509.4 148904895.1 96188518.6 131749967 132295048.8 104255863.9 146710659.4 154213849.3 120135136.2 137517962.6 155125528.6 91944826.2 124686322.6 110087242.7 214868286.7 80428662.6 128380189.4 104994671.5 38676986.1 131047598.1 136790561.4 126793944.3 167787223.6 156737904.9 111131822.3 135566514.8 125625841.3 130619404.2 127528307.7 82308898.3 96795427.4 123139545.6 117449856 66791343.3 112022128.7 116470703.1 131954388.2 76853178.9 135039089.2 110771596.4 144324843.6 123503910.6 110675616.4 113536906.3 106404890.8 200060833.5 128360955.1 96259784.7 91625900.7 120296354.9 117820741.4 105365518.3 92862553.1 106520905.2 125541262.3 121934701.4 204741484.7 106185084.6 165952080.5 123727850.5 151023825.2 69073400 122258826.3 93729105.6 184793407.7 94739787.7 122324157.1 238413194.3 92695286.1 153065296.7 118254615.4 128016447 115345109.7 87157703 98449094.3 191411087.5 158766183.9 151797787.2 106170569.2 98359677.3 94121684.7 129901860.8 132986051.1 172740870.4 129878870.5 136869641.6 200209614.7 92867197 125525774.6 142016583.8 77046498.2 127418479.7 198115183.9 112888443.4 155550185.1 83279766.5 96739833.4 142597211.8 115808570.5 84011529.9 101662128.1 164501836.4 92242757 127938756.2 125650372 87179730.2 151704300.9 113785421.2 87524757.4 105128671.5 84311181.2 119063855.4 107253083.2 146236989.2 105200379.9 75652169.7 97135582.8 104225765 179418030.4 82099605.6 68562025.5 196579374.8 136578427.3 164558313.4 133216394.1 126950218 103083284.3 164986360.9 500.2782_197.6 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M-H;M-H Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 500.2782 197.6 2;2 500.4_32.2 0 794419.8 0 0 0 0 1634226.8 1420746.4 0 3325037.9 613620.6 347110.9 729238.9 718655.1 922636.5 1643219.8 522472.3 798248 626052.4 545988 4212096.6 846878 631572.9 812806 511182.3 0 0 417501.6 0 924862.1 513839.9 1258448 576104.1 452888.6 689277.3 480047.4 942063 800505.1 603952.3 615848.6 869745.6 744331.4 1203878.1 1787200.1 581846.5 1342215 0 0 456301.1 1716452.5 0 0 0 0 1249923.9 705112 582209.5 715955.4 0 1197804.7 0 363093.6 685021.4 623561.6 0 1663330.9 0 1243246.7 0 4664067.4 646462.7 711297.8 1041063.9 865227.4 0 0 568210.3 0 450545.3 220581.3 933203 0 0 570772.3 751836.9 1858476.6 1100474.9 846228.5 655344.4 734173.1 1407832.8 1010315.2 603027.6 704364.3 731022.9 789134.8 569387.5 0 0 0 0 0 0 2556615.6 0 0 594084.5 442291.9 0 431998.6 0 721686.7 4235777.4 1970056 0 748403.6 786045.6 770618.7 1429453.2 776569.2 687927.1 640807.1 1148572.5 0 1198604.3 1303514.2 0 598683.1 566675.1 406368.6 1115734.7 824090.6 848487.8 862419.9 585997.7 693935.5 854106.3 0 2232230.9 457728.5 593035.5 655410.8 512477.8 828341 313590.6 540049.6 0 0 0 0 0 172677.6 282617.7 1054924.1 0 1923968.6 903340.2 511262.1 1345877.7 971248.5 3656071.8 1059309.3 2023516.1 1280247.8 1684314.5 807883.7 1476031.2 1036735.5 621849.6 684307.4 898725.7 0 625265 0 651822.7 852809.8 966166.7 486157 788871.8 116858.3 1072102.8 721722.8 743464.1 1344992.1 150486 677998.3 691276.7 0 1567739.3 8415.7 1381104.2 723101.2 1816371.9 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83125.9 80344.7 176749.3 86975.4 171897.9 179471.5 199746.5 979531.1 0 0 0 140588.7 190500.7 165787.4 0 244747 103404.6 418405.1 0 0 350667.8 0 0 0 0 91783 95823 0 0 252513 0 181099.5 0 0 0 0 0 0 205374.5 0 0 0 0 0 0 0 140173.1 0 0 67229.5 82216 220676.9 59987.9 80728.6 0 110985.1 0 0 0 0 272277.2 0 469288.5 0 94498.3 15673.5 147342.5 0 0 144810.1 106907.3 73408 124555.5 0 0 8578.1 0 482108 0 234607.8 340433.7 0 0 0 399290.8 178980.7 6844.1 0 0 125737.6 615708.4 12217 110229.1 144812.1 159255.7 292880.2 4226.2 151478.5 125498.7 336215.8 0 82958.6 18041.4 0 209659.6 0 52826 0 143138.2 87919.3 134801.2 7030.7 35115.7 130818.9 482245.3 237922.5 0 0 0 0 827250 0 0 90567 0 65449.6 254838.4 0 404803.2 259134.7 257268.4 0 108051.2 0 176950.5 0 260106.7 396069.4 0 143413.3 155455.8 161433.6 84452.8 0 0 131950.9 225126.4 139049.1 278658.9 0 76275.5 100548.2 127671.6 155403.3 107869.2 0 167998.9 84813.8 139062.9 114719.6 0 168689.7 215075.2 0 1285486.8 0 0 139455.5 0 0 0 146654.9 69039 108651.3 95108.9 0 86762.7 0 0 111905.8 0 0 0 146958.6 0 0 100967.6 0 0 0 0 178619.2 0 206654.9 113460.4 73491.1 95106.3 0 501.0763_197.3 C17531 Plantagoside M+Cl Unique NA 501.0763 197.3 4 501.1341_195.1 149608.9 0 84806 134124.5 149745.5 35895.9 23288.2 1278938.4 0 0 236843.4 57837.3 73037.6 47189.3 133220 0 0 0 0 56614.5 108301 0 191228.9 56734.3 0 0 0 0 803762 0 0 187115.8 325778.2 0 0 0 37887.4 41456.1 230656.2 142324.8 54622.8 155941.7 0 143245.8 0 0 0 142224.8 101327.4 0 0 0 143326 111374.7 0 0 0 500588.1 198229.5 202311 0 260417.5 0 0 471000.5 400027.6 0 189463.7 75754.1 171253.4 0 162646.6 0 190583.3 142349.9 543550.8 338279.8 0 0 192469.1 116062.5 176780.1 351287.4 32714 0 470309.8 4225.8 0 167880.5 261749.9 150435.1 23980.8 0 34190.3 0 0 85322.2 528593.2 233348.9 177038.3 315416.6 0 189986.9 180259.9 318617.6 0 198298.2 225280.8 161082.3 0 274699.7 0 0 0 645348.1 18349.5 191322.6 45881.7 8950.6 71093.1 55208.3 250550.9 97489.9 555016 0 0 102478.1 35352 68537.3 0 118359.6 0 59822.4 0 0 0 50301.2 76622.2 0 3699.2 0 0 0 0 0 0 0 0 414974.9 0 0 0 0 0 0 0 0 0 0 0 0 0 95222.6 82204 0 0 125120.6 0 0 0 250729.7 142997.6 0 0 0 127959 0 0 0 0 0 143420.4 66544.9 152014.3 0 122483.9 0 0 743103.6 0 0 0 49302.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79570.5 0 0 0 0 1023423.5 0 154093.7 0 0 86055.5 145843.8 0 0 0 87823.3 0 89786.7 0 0 0 0 0 0 0 0 89202.5 0 0 0 0 123590.1 0 0 0 0 0 0 0 501.1341_195.1 C08751;C08770;C09959;C10248;C17457 Bruceine B;Isobrucein B;Paeoniflorin;Blestriarene B;Albiflorin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 501.1341 195.1 4;4;4;4;4 501.223_174.6 1296853.5 1952666.3 1605674.2 1548587.3 93884.6 0 0 0 437095 604830.8 0 47409.7 161484.3 465851.2 0 0 0 0 415249 0 467935.4 213203.9 0 0 0 1605627.7 1614482 495461.1 260005.5 0 0 593384.7 0 676812 555750.6 0 0 0 0 0 0 133529.7 0 416933.6 74420.7 0 0 133039.5 1780836.7 1507811.9 2400757 2678662.1 1985220.5 1975960.4 0 1565162.9 760799.2 224889.5 541439.3 548405.3 847575.2 640053.5 1810826.6 353198.1 726645.6 615141.2 188853.6 11227.2 512523.6 740577.4 0 280073.1 1060145.6 189664.5 1950253.9 1917741.9 389112.5 413360.7 305234 532911.6 759172.3 466942.6 339395.9 84608.8 730124.8 374204 71628.6 0 554432 290522 471728 1023177 413041.8 37551.1 163906.8 824196 669969.5 1706352.6 1596003.5 2483553.5 2272682.5 1628492.3 1644920.1 0 877977.2 848211.4 362129.5 1155833.4 333074.3 372227.3 0 554079.4 258650.4 0 274733.2 0 148720.4 329023.1 349682.9 255666.2 386091.5 294781.5 560165.6 1686414.3 104990.3 1502904.1 0 0 167454.5 0 549104.8 531998.3 0 436738.4 564070.2 595829.1 190463.4 0 0 200834.4 344830.4 0 0 0 0 1430779.3 2138976.8 1976369.9 2527774.9 2068781.5 1959217.8 1206981.9 376103.5 0 0 0 0 0 177831.8 0 193638.9 0 217322.5 250131.8 0 0 0 217142.1 0 0 263870.9 0 0 1724705.7 1073779.3 0 0 0 0 0 478400.1 239232.7 240949.2 0 650323.5 239051.7 0 248922.4 663172.3 0 0 231649.6 0 503646.5 0 0 1952464.6 1711430.5 1935992.6 2222276.8 1683712.2 1683298.9 0 457926.1 0 0 358067 538622.9 261161.9 74890.3 370801.1 453239.1 621739.8 146722.7 547531.4 279066 366413.7 0 274628.3 245436.8 0 809932.9 1720401.3 1681201.3 315101.2 242580.6 314106.7 580914.4 121352.1 1609320.7 0 1731346.1 0 0 0 301209.3 0 243232.3 238986.2 0 0 296644.2 0 1633536.4 1562628.5 2254934.7 1324285.4 501.223_174.6 C01657 Ac-Tyr-OEt;N-Acetyl-L-tyrosine ethyl ester;Ethyl N-alpha-acetyl-tyrosinate 2M-H Unique InChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N 501.223 174.6 4 501.2253_41.4 27527.8 260080.3 1270035.4 0 389815.4 494486.1 567758.2 356196.6 1956201.3 469557.6 818708.1 1133644.1 593623.2 463966.4 207942.6 761111.8 526378.5 427371 373094.2 650925.1 550062.2 319003.8 0 834561.2 0 0 0 613896.1 146132.6 877156.9 782715.4 1000888.5 1210592.6 534859.3 833672.3 678711.5 589336.8 0 740863.2 1319668.3 1953001 1613483 201913.7 594241.6 812786 645977.7 448692.1 418391.4 15060.8 861928.6 101360.4 0 0 0 882966.1 0 1303646.3 1066014.7 306516 896236.5 905869.4 596409.7 79548 777960.4 947869.1 322073.2 777816.4 313580.1 538579.5 0 731481.3 315998.3 424524.9 927878.7 0 0 400425.7 529429.8 501670.5 170109.2 894968.8 443659.3 661080.1 0 0 1215811.7 626349.8 779083 348217.9 266222.3 1969453.9 1132016.4 1394550.5 1278277 4600.2 0 349321.7 0 737.2 37439.3 0 0 0 956354.9 938355.2 1097210.9 95467.4 323380.4 0 650788.3 0 0 320277.9 618422.2 782315.7 634811.3 677652 932609.2 414274.8 317298.6 844295.7 505550.8 741889.3 0 638265.8 458767.3 1322042.6 543037.6 631888.3 528351.8 1938779.3 770571.9 860842.7 1279686.9 1644560.2 1040305.9 0 0 475536.8 282367.4 1173438.9 993087.5 0 612514.8 1130882.4 447874.7 199540.5 337507.6 0 8144.8 163098 35185.6 986997.2 794858.6 655095.9 1401929.6 0 962066.6 743173.2 388989.9 269599 1041228.3 1686296.1 201460.8 1462635.3 0 202022.9 1395153.2 461849.8 956403.9 0 749623 1154226.2 44686.7 1442447.6 944863.3 1463002.5 573406.7 629514.8 611492.9 519192.5 224246.8 795864.1 694076 636453.4 306227.4 0 610194.5 601032.6 621899.7 624892.4 341519.2 523633.9 251593 1238639.4 772043 511485.5 38429.1 32292.7 841631.5 117407.6 0 447794.5 527696.6 628482.5 519338.3 1147460.6 0 264391.8 972832.6 1361418.3 1347775.1 656379.7 290810.9 175832.2 410952.2 0 0 418347 631217 0 996345.1 97253.4 97621.7 0 526917.8 935790.5 0 738159.6 949306.8 550243.7 824514 621815.5 492864.4 0 426297.8 912975.1 766095.3 2674480.9 586202.5 724790.4 510875.8 573263.4 0 560964 485186.6 349144.4 501.2253_41.4 C11135;C11136 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide M+Cl;M+Cl Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N 501.2253 41.4 2;2 501.2817_197.8 38572664.1 17924391.3 30104747.1 29928014.3 21868369.8 22285053 16557616.1 39873900.9 30547457.8 47281129.1 45277532.6 29817497.5 25535301.9 34656426.1 34820468.1 46985628.3 32003250.8 26530935.5 58340351.5 35651903.9 23708193.8 21984981.8 17627425.8 41348795.5 21618405.7 34134819.8 33653578.3 45275483.1 26243687.8 32592863.3 34017451.1 43789090.6 45821350.8 27539467.3 34132127.6 45857817 33334635.7 34408098 24448623.5 36797823.3 21906752.1 33984207.4 32742401.4 38534429.6 61435495.6 33425094.3 51153738.9 33590577.1 25526245.1 31316341.7 25991945.5 24384962.7 34376913.2 33466367.9 37293815 48405975.8 36340846.9 38115549.5 19444608.7 23817127.5 44564481.8 29669519.2 47951779.3 38951025.4 56936289.2 40601298.4 39189745.8 29395600.2 18396167 26972360.7 32518123.3 32452222.6 19731638.5 23074408.2 35476098.1 34594558.3 19182313.2 23104159.3 47130379.3 24120326.9 40979230.1 17342089.1 46668296.4 20289534.5 44588426.4 41192111.1 41602823.7 53289635.7 25199464 25260115 29333296.7 36856212.7 31923829.6 29176882 20086004.1 54377224 29079028.7 33778533.1 32307601.2 26038833.9 25620098.2 33207945.4 32749708.8 24109216.9 32907481.4 44909145.1 27586910.8 34886523 32037644.6 45765291.8 28422767.7 53263939.7 28149665.8 44089688.9 39280533.4 36581893 29289828.3 26275415.5 31664889 33308658.5 27627633.7 30874319.1 36333477.4 35326549.2 32854957.9 39964183.8 62713619.1 31728772.3 37451945.8 41547405.4 24231199.5 33388662.6 35549792.9 56942983 17401432.8 34480188.5 22041856.7 14792066.2 27122166.7 31461730.3 33609825.8 44972644.3 41557957.9 36627351.2 36184214.3 34626591.6 35069009.6 33933307.8 21575559 26954822.8 33902800 33150615.7 19300390.9 32217600.1 18212941.2 33313126.3 29624902.3 37316069.2 30579520.7 40053975.4 33757653.2 36917298.5 26672978.3 28666183.1 54760876.9 34597517 26722685.2 25775353.5 33530804.2 28534600.6 16940129.2 21853930.8 35293438.2 34965324.9 34219742.6 55302766.9 29219199.2 45023103.9 40838343.9 41549303.8 28740762.4 34066938.8 26590344.6 49957604.8 22269056.7 34582335 65340731.3 24998977.6 42294317.7 25184019.4 35913864.8 28190518.4 13063824.7 27534971.6 51114390.5 43493091.8 41862908.4 29418928.6 27510967.7 24440477.6 35140230 35447477.9 48041294.4 34657457.9 37404075.1 55281834.4 24623439 33659154.6 29843508.8 6601746.5 44949567.1 55653624 30328640.9 32834003.3 21464467 26108238.6 38477128.5 30893590.7 27775761.4 32908702.3 45340765.1 23879366.1 34496287.4 34102060.9 27478678.6 41406475.1 30928431 22275457.8 27887871.2 34682425.1 31687441.6 35053466.6 40481246.8 15504200.9 18917338.7 25842657.7 28278082.5 50117100.6 25876865.2 27008791.9 43491229.7 43277806 44742453.3 35547608.7 34146971.8 27408106.5 45394393.4 501.2817_197.8 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M_[-0];M_[-0] Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 501.2817 197.8 2;2 501.3901_283.1 0 165021.3 193791.8 0 139520.8 326840.7 143937.9 0 464499.5 554227.7 214717.5 173471 113171.2 0 0 88872 87952.8 172209 0 0 0 349997.3 653873.9 0 313556.5 179379.4 0 231110.7 317752.6 209641.6 0 147833.5 397551.5 249773.8 0 334062.6 0 216513.8 130565.3 161658.2 0 237435.5 493743.2 304724.4 0 314389.3 0 0 155604.7 0 0 0 57933.4 48805.8 185820.4 192953.2 494401.2 0 192751.2 154346.1 216804.5 434727.4 188693.5 152548.3 104601.6 530827.6 95313.9 188348.7 196595.5 128701.2 321579.8 291240.3 127551.7 318736.2 153616.1 144061.9 0 0 582640.7 466626 394959.3 406187.2 80786.5 322561.9 409646.8 215452.4 195326.2 81273.4 191705.9 149522.8 158233.9 485400.9 211144.3 363423.9 536415.9 0 252423.1 643870.5 187031.5 129776.2 53627 798967.3 522964.5 51823.1 474427.6 220776.3 172755 204971.7 272215.7 429932.4 144777.8 273315.2 294977.3 358285.6 221425.4 212681.2 0 111995.7 194964 593690 42357.3 137869 429138.3 239638.1 314933.5 238724.3 197954.4 227219.8 336719.7 190075.9 58049.2 518255.2 256064.3 348175.7 0 536378.1 78724.1 0 186011.1 309856.2 296497.2 128316.4 0 0 376883.9 0 265018.9 262676.3 0 0 136355.5 84895.2 401111.7 0 481714.6 66279.9 188893.7 143957.2 0 94428.2 439054 290205.2 0 334767.5 126374.6 0 321032.5 109475.3 344114.7 93992.6 229323.3 234939.7 406260.1 270594.3 416140.7 80608.3 260255.4 0 101717 150896.9 486532.8 315428.3 0 373970.6 165295.9 0 438208.6 277020.8 0 66907.9 336235.7 0 769323.7 0 273281.6 109643.9 554985.9 213999 0 10527.2 184395.2 231809.2 262768.3 351449.8 215666.5 542252.6 247794.3 78940.2 881309.2 44433.7 685532.1 382815.2 240019.9 276003.8 293625.7 228558.4 305092.1 317579 0 351131.3 185164.6 275180.7 133484.2 181767.4 525049.2 299653.1 248730.6 0 165081.5 236965.1 255250.4 265908.3 111534.5 148978 0 293665.5 347958 340391.1 228393.1 140360.5 51245.8 425335.8 277042.7 197943 150599.5 215893.9 0 501.3901_283.1 - - - - - 501.3901 283.1 4 501.3951_280.5 7109252.6 2413379.3 5063048.1 4674173.7 1870953.3 11580104.3 18651592.9 7150516.3 21420866.2 11666656.9 7204989.7 6630122.8 559029.2 3769074.8 10428876.4 7794378.6 4242830.5 2128762.9 9651602.3 4973195.1 9067547.2 8362771.3 15409348 4116984.4 6262489.6 4459901.5 4027597.5 6833002.8 14098710.1 4370658.3 4736265 5885998.6 7959757.5 6645893.2 8281871.9 8141637.3 9180795.6 7093191.6 5649326.2 3045245.5 17573632.3 9347325.6 9358451.6 2795609.6 8685212.9 15825182.6 8813496.4 4586742.1 4324315.2 4516267.3 2695223.7 4399695.4 6261589.2 6052188.3 5637080.4 6422215.5 7780096.2 7549075.6 6745330.9 4089176.4 2724819.3 7384567.4 7930280.2 4978849.9 2513266.5 12052872.8 16266147.8 7715391.7 6816703.3 2797039.8 7958281.2 6219015.5 5807035.9 5287489.3 6392108.9 5374070.2 2313109.4 6863308.3 23494744.5 11250562.1 9112772.1 8430036.2 4367723.7 6781958.5 6842273.1 15463850 8371673.5 2684867.3 5492782.9 2179590 6634456.3 8158081.1 5486566.8 4630347.1 9137127.7 20168036.4 20187640.8 4878289.4 5151574.6 3909187.1 3534484.2 4752583.4 4621067.3 14422355.7 12229616.3 7290521.2 4737123.9 4674307 5900965.5 15465220.6 4313179 7433079.9 5423190.6 4135674.4 9967527.9 4274564.2 21673069 2962604.1 5968919 14872453 2241974.1 4139572 7341124.3 4410943.6 12862653.9 4651496.4 11602209.6 8609071.4 8438348.3 9807567.7 3149491.2 17093065.9 6104339.4 9306871.9 2027815.3 15761326.5 4328629.2 0 13107155.4 7254766.1 8126884.3 4971566.6 921802.9 3822013.4 10738393.6 4239819.9 6509755.7 6419847.9 3662567.6 2376318 6090970.8 4881312.9 13694725.2 2239783 22659086.2 5260331.8 5665991.6 6096380.8 6353333.8 4620799 11662495.5 7716753.3 3327514.3 8777582.5 3928587.5 23065722.5 6547295.8 4595436.7 8195612.6 4708663.3 6621109 6922367 11652009.3 8881236.3 6714885.2 4904698.4 5824516.8 4048607 5513719.2 7138550.6 9576680.8 7188330.5 5406429.1 6664332.4 5008013.5 2361966.1 12740238.2 8453711.7 2543724.5 5342024.6 6544018.2 2549006.5 18697857.5 5485349.9 11835998.3 6801926.7 9488235.3 9176738.9 3746423.8 2367957.5 3980024.7 4925214.6 10276219.1 13978023.6 13455227.4 10284229.9 9772390.9 4662604.8 12301718.8 4284551.5 1425397 3258278.6 13300246 10264205.8 10019880.9 7495365.5 18222219.7 9775344.6 2396932.7 12107340.3 20400600.4 8459358.2 4441872.8 4965286.2 13450569.8 6265254.5 6170033.4 7275966.9 3420727 5937656.1 8842304.3 6132278.3 3099800.9 3610018.3 0 7622904.3 8265934 8179798.9 4299859.9 4324421.9 3213256 11746908.4 8353006.3 5048690.5 4298048.1 1522566.1 1229820.1 501.3951_280.5 - - - - - 501.3951 280.5 4 501.4879_197.5 0 22072.9 69415.3 0 10478.7 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80199.2 25249 116026.3 0 144740.6 213612 99648.9 0 170689.7 165581.1 0 0 0 27634 336719.9 0 0 94147.9 50657.4 104986.5 175652.9 46228.2 158917.4 191702 137235.4 0 93213.3 736864.1 259300.4 0 63451.8 397649.6 0 128282.8 0 143973.6 70458.7 0 698480.9 39946.3 45231.1 80812.6 141936.3 3832.9 41001.9 28767.2 44752.1 132844.3 0 47201.6 197769.6 59901.6 0 44862.4 0 34508.5 151082 0 32405.6 12484.5 133503 101326.4 177153.5 0 116561.4 75586.1 0 60208.8 81970.2 0 67123.4 333739.3 575508.8 30819.4 17481.7 82308 84875.8 16413.5 520414.3 0 38041.7 0 80937.9 117234 38991.9 70098.4 0 87309.2 20344.4 755271.1 266051.1 0 501.4879_197.5 - - - - - 501.4879 197.5 4 501.6325_21.3 4513802.4 700004.6 2538517.8 2373950.9 5017402 9286742.6 7508395.4 6933806.4 10100711.3 4892824.9 8413250.5 9288637.8 8626482.5 8274729.6 7262411.2 5832434.5 9124655.3 9088630.7 8446529 7137635.7 10157596.9 7604415.9 7541431.4 10666076.2 10252313.2 3491061 3809591.7 5966026.2 8957071.9 9818868.7 8315821.1 5482373 9525384.8 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10570933.2 11338048.8 9997883.7 10026340 1659199.5 2540545 2098597.5 10792568.4 501.6325_21.3 - - - - - 501.6325 21.3 4 501.6716_25.7 0 356776.9 579730.2 2549875.8 0 0 0 1035726.7 0 2257276.7 0 0 3560123.6 0 0 0 0 0 1192795.1 0 2341018.4 0 0 0 0 0 0 0 1697858.5 1040742 0 0 1828832.6 2242021.2 0 3617038.6 3503339.4 1899272.5 0 4126069.1 5015422.2 3018096.9 3087519.2 3153485.7 2941401.2 0 0 1855382.8 0 4233390.5 0 0 2429820.4 0 0 0 0 1181138.7 0 0 0 0 0 2470814.7 0 0 1798764.8 2708590.2 0 0 0 0 0 3158360.2 0 0 0 0 0 0 1987940.9 0 0 1965287.4 0 1268761.3 1801474.7 0 0 2250500.3 4427962.9 0 0 3752164.2 0 0 1847983.8 0 0 0 0 0 0 0 0 0 0 3134751.2 1621315.2 889186.3 3070667.2 0 0 0 0 0 1687999.6 2751913.3 0 0 3268716.6 0 5577013.2 3065592.5 0 3147854.3 0 1270698.2 0 0 3664565 1769512.3 960528 0 0 0 0 0 2055035.2 1361999.9 0 1937378.6 0 0 2501519.5 0 0 0 0 1306759 0 1793471.6 0 1710519.3 0 2848883.1 1925435.2 3956293.5 0 3109175.6 0 1512862.7 0 2529928.2 2471215.6 0 2197949.6 3366386.5 1352478.1 0 290276.3 0 3352530.6 5794110.7 3952313 0 3347355.2 1389523.3 0 0 2574104.8 3063346.5 0 0 0 0 0 1870395.5 2603996.8 0 0 0 0 0 569098.6 0 0 0 0 0 0 0 0 3094967.9 0 3794838 0 0 0 0 2997473.4 0 0 0 0 0 629698.1 0 2869484.4 1534005.8 0 1214530.5 0 0 0 0 0 0 0 0 0 0 0 2600773.9 0 4952811.4 0 0 0 1661652.4 1775705.8 0 0 1815615.8 0 0 2011196.7 501.6716_25.7 - - - - - 501.6716 25.7 4 501.7425_23.4 1098874.8 3935634.7 673146.8 0 1242873.2 1396359.1 1518456.7 925443.1 1157471.5 1152948 2472998.7 1931616 1252584.3 1947781 1131498.9 1851466.7 1512204.5 1191398.5 2528712.9 1699408.3 2060301.8 1149477.7 859489.8 2209868.9 1575974.8 0 0 1963190.5 1272840.4 2004926.5 1331717 1013319.4 2168647.1 1375341.1 1801089.6 3552267.5 1989810.7 2309148.1 1247846.7 1344321.1 2534454.4 2393590.3 2075275.2 1350678.6 1062334.1 1682105.4 1450738 1061379.8 640957.2 1057989.5 0 0 0 0 1587164.5 2093300.8 2686643.2 1442068.5 1795062.6 1201460.6 1316367.6 1036721.9 1202609 1049661.1 1290572.7 1938948.6 2746315.8 950065.7 2285874.9 2661608.6 858365.2 1702104.7 0 2739002.2 0 0 810872.4 956957.6 957595.7 1294360.7 2297307.9 2124830 2279550.7 1182246.1 745411.6 1601714.6 2538710.9 1361068 1341090.7 2178759.9 1641995.8 1256275.5 2560012.5 2160803.7 2661091 481839.5 1242073.6 754934.5 0 0 718065.9 1312573.6 534580.4 1135598.9 631284.9 1265797.4 908456.8 1603337.1 1697215.3 1769699.2 1352439.4 1858100.4 1910378.1 1010390 3185929.6 2791103.1 2587050 1033729.5 1309075.5 2242997.8 1530969.7 2880890.2 2127767.1 0 1868564 1356341.5 0 1574350.3 2163357 1048263.1 1973312.8 1926915.8 2447152.5 2617950.8 1325916.8 1577389.5 1344734 0 1582644.5 1876843.5 1569526.6 3151668.3 756815.2 1480899.5 2046763.2 2215909.8 0 484128.3 514554.4 0 0 2235552 0 1823590.3 1059743.9 2369038.9 1241316.2 1757506.2 1687001 1532000.8 1357443.7 1512283.2 1922395.3 3047434 2308865.5 1245845.5 1788180 2141365.1 2623207.5 2494604.5 1729025.2 1590535.5 1473692.4 328835.4 684380.8 2850189.3 1999654.9 3844118.2 734843.9 1312172.1 2251792.6 1560042.3 1175479.6 1361906.3 1136461.6 1478174.3 1063630.3 1550963.5 1333644.6 2401965.2 1048158.4 1226933.6 994268 778210.4 1569115.2 1145486.6 0 0 0 619026.5 523353.1 722695.3 2302037.5 0 2243836.8 1573297.7 3616413.2 1934400.6 1669684.4 3075425.5 2180915.5 1366003.7 1024365.7 747003.2 1849274.7 1343373.6 1689031.7 1633174.6 2014702.9 1780624.7 1264214.1 1922155 0 0 1668998.4 0 2432474.8 0 0 0 2352363.5 0 0 1707271 0 0 0 1288907.1 2373762.5 1722375.3 1343707.2 2162828.8 2111358.8 765966.6 978280.1 668034.7 967037.6 501.7425_23.4 - - - - - 501.7425 23.4 4 501.8561_25.1 4407068 0 1565154.9 1211602.1 1330304.5 1713062 2346457.3 1321233 657035.8 2125403.5 999058.2 1824420.2 1553608.9 1603389.3 1315328.3 2646157.7 1302670.9 2399610.2 1128054.2 1210620.1 1529912 1175898.5 1396016.4 2017095.1 1893426 918451.9 1915265.3 991213.3 2260945.3 2874736.4 501493.7 2476410 3175910.9 1472063.2 939286 1247115.4 2368296.9 3679393.4 977821.3 2581688 1446731.9 953089.3 1783815.6 1345732.4 2365771.6 3851669 1468011.1 1551282.3 952010.8 1286651.3 0 0 112619.4 3146983.3 2282746.8 1243438.6 1687055.7 2103576.6 1620036.2 464305 1736010 2644434 1139899.8 1698946.8 839631.9 1592819.5 1186149.1 3496810.4 1685832.9 1933536.5 2949113.5 1489304.8 1513710.2 2460216.5 805804.5 2901313.4 2475119.3 946081.7 1691000.1 2099383.4 1216580 1346111.7 2811827.9 2049064.1 419849.9 1331279.6 1909358.5 1873812.9 491417.7 1827431.3 3768354.9 1604661.5 2453736.8 1849022 1631503.2 2464869.1 2324032.8 1316635.9 188524.4 0 3489605.9 397289.9 968257.2 1680312.8 2681202.8 1716702.2 1189919.7 936358.5 1006212.2 1450438.3 1832159.4 2290108.1 1007108.9 2823830.1 2068139.4 1771938.4 2228065.4 2071066.2 1914494.4 2070007.8 1199454.7 2103897.3 2028092.7 1189731.9 1249983.6 2087441.5 742558.9 3319056.9 1306106.7 1187085 1096289.1 948378.3 1336334.6 1243096.9 1247589.4 2200725 1126723.3 0 1820184.4 1968825.9 1357591.3 2129700.6 1978688.7 1819091.6 1583966.2 987276.5 2306120.6 5218968.6 0 0 461495.6 1035929.7 1556099.5 2372451.6 592476.8 2418139.3 1777823.1 1377172.3 1507219.8 2823467.4 2739120.3 2352051.4 2827137.3 407840.1 3099766.2 178686.3 1778157.4 1998892.4 1583701.4 1797398.8 2986503.4 1473431.9 2551902.6 967808 318406.6 2151176.2 2215248.5 2123340.9 2008956.4 775792.2 2079817 1903881.1 1412039.1 1760145.2 1319954.2 3182118.9 1624391.8 1031863 1902466.1 1842450.8 1040168.5 1862607.1 1875031 1771438.2 1995881.4 2091216.1 2731762.4 2939248.1 0 2297314.5 573622.3 0 1899599.2 937708.6 2278171 1666250 1583293.8 2219108.1 1904328 1965030.4 911550.5 1827776.9 1617776.7 1677288.4 2574275.8 2332421.3 1697850.2 4164896.4 1779818.6 2914998.3 1673694.4 2252184.5 172876.2 61588.8 1436295.2 1756002.4 1765319.7 1698952 1706378.6 2526966.9 1479892.9 311799.1 1633036.6 2263514.3 0 1856646.2 2619868.8 1678067.5 2100229.2 789149.1 2695846 1687631.2 1290773.7 2045995.4 1079084.2 2376569.5 3047787.4 501.8561_25.1 C16156 Undecaprenyl phosphate alpha-L-Ara4FN;4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditransoctacis-undecaprenyl phosphate M-2H Unique NA 501.8561 25.1 4 501.9743_19 0 0 0 12912.5 391314.3 0 0 148291.9 6723.3 0 282205.9 0 0 0 14038 0 7613 0 6834 329747.6 106104.1 172830.4 16091.4 24663.5 0 0 202818.7 0 0 0 0 0 0 219281.1 1124118 13601.8 15549.5 38052.2 45690.4 59362.8 20797.8 33888.1 82739.8 383353.6 0 283276.9 380914.7 7757.3 19235.8 218135.2 0 0 0 0 36648.5 0 0 65535.5 29045.3 36850.7 0 29879.1 152969.1 24679.9 32710.6 0 34871.7 0 0 38983 0 0 72977.8 44503.8 0 0 0 0 366810.7 0 0 37251.2 0 76412.2 36476 43219.1 529335.7 0 54981.1 0 53875.3 30113.2 975023.8 566288.4 29963.8 114631.5 85697.3 0 0 0 0 0 0 42875.9 50462.9 0 0 536292.2 0 0 27009 263411.5 68148 0 0 53773.9 78491.5 42831.1 50062.3 55093.9 0 25405.5 0 0 253138.4 129064.4 0 0 342188 57146 68429.6 312596 39908.5 420889.4 38569.4 46819.1 64824 0 50626.7 95723.6 0 0 103944 0 0 0 0 0 0 283102.6 0 21516.5 505008.5 0 61274.3 0 5853.6 0 104699.4 126014.9 0 719459.1 0 38622.1 8271.8 0 496531.6 690148.4 242376.1 68763.9 0 37660.8 140733.8 0 0 80544.9 0 130860.4 0 0 0 18179.5 0 0 0 508553.5 5341.5 19256.9 115476 0 0 0 0 0 3099 84581.4 0 0 0 0 0 0 59422 46850.2 0 49088.6 275613.2 129710.2 58883.5 84381.7 63769.3 1073153.1 0 0 116582.4 45681.6 43626.5 0 78265 106156.9 0 50980.3 0 0 0 0 693539.3 0 38312.2 0 56778.9 51587.5 52515.7 83152.7 0 147758 53398.1 0 62542.7 0 168173.2 60478.2 35332.8 0 0 37296.4 0 501.9743_19 C17163 Aerophobin 2 M-H Unique NA 501.9743 19 3 502.2271_174.5 398634.9 505628.2 307458.5 370996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1753.1 0 0 0 0 0 380426 341242.6 0 0 0 0 0 0 0 114704.7 0 0 0 0 0 0 0 0 0 0 0 0 0 402324.5 314758.7 489261.6 713217 460999.1 457294.4 0 284387.3 141311.7 0 129417.2 74591.5 0 0 420282.4 0 0 0 113564.3 0 0 0 0 0 222451 0 476887 451252.9 0 138641.9 0 0 0 156130.4 0 0 0 103402 0 144232.5 122195.8 0 0 197776.8 0 0 0 0 0 321642.3 390816 549401 310140.4 400911.1 349674 0 165775.5 0 0 153742.3 0 122481.3 0 0 0 0 0 0 69967.6 0 0 0 0 0 0 268651.3 65470.1 391558.3 0 0 0 0 270761 85902.6 0 635757.7 133424.1 76036.4 0 0 0 0 0 0 0 0 0 345378.4 514747.8 421885 608402 321426.1 449086 0 0 0 0 0 0 0 0 0 0 0 0 52322.4 0 0 0 0 0 0 0 0 0 154753.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320276.3 598141.6 0 480386 351155.1 467425.9 0 0 0 0 0 0 0 12013.8 0 91696.6 0 0 132826.8 0 0 396655.7 0 0 0 0 443159.8 416849.5 0 0 0 48313.3 0 0 0 382847.1 0 0 0 0 0 0 30941.7 0 0 0 0 334692 336815.5 464694.2 0 502.2271_174.5 C11361 N-Acetylleukotriene E4 M+Na-2H Unique InChIKey=BGGYAYMMFYBWEX-KDFQUNDDSA-N 502.2271 174.5 4 502.27_190.6 1500689.7 938255.7 1192684.9 1102361 809373.2 901137.6 639555.6 1584732.9 592847.5 632001.8 1486216.5 1027955.1 875601.9 1493563.1 1019655 952165 679553.2 1261758.8 1097556.5 1356110.2 545385.1 741760.9 0 1716268.8 1770900.9 1306972 1272931.1 866184.8 996469.5 1796576.9 865779.2 1653857.5 1504513.7 275178.1 3149710.9 686504.7 1163418.9 1693625.7 1360991.6 1293238.5 0 1286859 832781.2 1044117.2 954889.5 1031451.9 1100958 1052948.5 1003405 1403212.6 1091049.6 1071706.9 1271687.7 1244211.3 1395595.6 2663681.1 619809.3 685292.2 1103916.2 979721.6 2052740.8 1736876.2 2740415 1389864 2015463.6 1138289.7 1293254.1 776914.7 1138287.4 772307.2 1779424.1 1120417.3 647142.4 661720.7 1267945 1243828 1038553.6 707634.5 1047859.7 902341.1 1044151.4 565676.8 1306613.1 833120.7 893108 1228787.4 903731.8 1086079 1105203.3 608270.6 1491282.1 907870.7 1610445 521108 872009.8 937084.2 1271039.1 1110863.1 1168894.1 1093783.8 1594501.7 1415333.7 1252315.2 811052.6 642231.5 944723.6 1846335.6 903038.4 1362133.6 1175504 1003020.4 1120832.3 1012510.2 487842.4 832833.9 573057 1260187.7 625158.9 742024 799698 1340684 1099445.2 1204820.8 1556152 740121.5 2217052 1232765.6 778860.2 598313.5 835942.3 1445550.5 683441.3 1435041.9 1672526.5 1137753.1 829590.4 1588282.8 230840.5 548905.8 955503.4 1370390.6 801892.3 1154384.3 1049774.1 1717368.8 2268197.8 1877780.3 1631620.1 1707256.2 1202273 1585794.3 1231815.8 552296.8 567208.4 1393777.7 867148.9 1077545.7 1028820.4 963302.8 1738074.9 995770 1465428.5 1179822.1 801981.5 998190.2 1898066.7 610414.5 1403823.9 844224.3 617467.1 718927.6 175186.9 881779.8 1277342.6 1548135.1 456671.7 1291494.1 1730577.2 672894.3 1743356.5 947633.3 864440.9 1505528.8 886376.5 848572.6 1508469.9 1867735.7 756324 690844.7 800052.1 1381050 1416155.1 265247.2 1107765.6 1359803.9 1591842.4 2036581.9 1989328.4 1648896.7 1371295.9 1161474.9 1103606.7 943753.3 1062833.5 1019099.3 1162056.4 908521 1228017.3 909764.9 601653.6 1240661.6 1748657.1 915397.7 1762710.1 2298948 556857.5 1196880.4 384057 1037580.1 985168.1 830908.1 995952.6 1258588.9 1200974 1026189.1 1363747 919813.7 1910034 1592666.4 637547.5 540335.2 547632.2 1175359.3 1532107 0 433215.2 828373.6 1784902.9 708940.5 908302.4 1911390.7 1599583.5 607136.9 1265254.3 876917.7 1349621.5 2098531.4 502.27_190.6 C17008 Mycalamide A M-H Unique NA 502.27 190.6 3 502.2848_197.7 5539341.5 2742960.9 4607059.8 4391449.8 3144514.4 3206094.1 5060484.1 6125061.7 4692667.5 7768961 6907959.7 4374944.3 3885277.2 5201178.4 5048922.7 7184331 4813755.7 3976733.6 8923885.8 5433285.5 3624540.3 4823402.8 3121831 4924268.7 4955292.9 5262578.1 5111178.9 7256441.2 3654072.8 4391810.2 5250786.9 6637348.1 5433360.3 4969102.1 8429201 6925724.3 4820557 5010901.3 6003840.6 5460941.4 3032523.4 5037947.2 4668739.6 5638575.5 7658149.3 4978001.6 7674442.4 4940719.9 4610459.1 4645928.9 3779476.4 3788739.1 5162237.6 5145678.8 5627964 7351357.7 5460649.8 5762306.6 2966473.2 3602442.5 6890714.1 5353406.6 7252721.8 5956855.4 8619785.6 5928447.8 5963416 4549853.4 2786889.1 3997612.4 4567211 4866881.7 3112158.8 3557892 5259576.3 5333443.8 3710743.4 3637238.9 7022398.7 3808686.5 6106999.9 4576763.1 7050750.4 3551405.9 6897475 6342775.9 6380505.1 8179943.2 3968154.4 3903279 5012883.8 5804607.1 4335520.1 4602110.4 3487330.6 8437306.8 4479239.8 5162656.2 4968918.3 4073474.7 3818661.7 5095414.5 5015171.1 3601439.9 6493747.8 6994255.3 4072130 5268540.9 4026814.9 7210230.3 3936379.5 6764863.1 3967583 6606130.5 5560254.2 5923763 4271859.9 4721836 3871177.6 5119237.6 6491053.5 4647791.4 4592152.3 5493884.8 5124279.2 5797390.4 9751351.9 4196301.7 5674524.9 6577918.1 3240992.7 5010037.5 5494439.2 9108874.5 2839345.1 5325500.7 4199152.5 2216194.5 4509397.1 4271860.3 5064760.6 6910434.8 6428853.1 5462593.6 5613117.8 5105320.6 5342705.6 5191806.7 3148246.8 4119358.5 5224866.4 5016298.5 2009182.9 4553119.1 6243366 5507542.9 4146813.6 4954115.9 4724497.3 5999295.7 5148713.9 5499335.5 4372944.9 4544913.6 8281499.7 5346744.9 4164126.7 3642451.6 5029070 4988697.8 4442118.3 4456584.8 5216520.6 5325724.1 5142705.4 8206547.8 4186349 6778310 6283455.1 6220617.6 4289381.3 5046057.6 3697903.2 7520936.9 2684159.6 5074054.9 9369101.1 3781193.1 6467656.8 4825330.7 5268283.6 4600501.2 2189664.8 4071152.4 7761154.4 6598229.8 6233518.4 6161182.4 4105626.3 3853643.1 5263791.9 5469083.3 7385162.7 5244907.6 5629413.1 8419979.2 3699831.8 5091176.5 5955265.7 2637054.8 6307303.2 8195782.2 4638369.1 5401140.5 2621337.7 3997262.8 5984123.7 4759518.9 4177914.2 4996452 7098712 3737422.4 5249629.6 5320830.8 3702700.6 5775643.4 4679498 3093384.1 3829571.5 5065434.6 4993683.1 5262853.2 6191555.6 3755100.9 0 3957427.2 4300104.6 6820783.5 3700267.5 4138175.2 8418024.5 6083855 6841997.4 5548206.9 5326356.3 4116043.6 6564664.8 502.2848_197.7 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M_[+1];M_[+1] Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 502.2848 197.7 2;2 502.294_204.5 13775727.9 7632641.1 9017729.4 8979606.6 8792556.1 7984381.8 21541820.8 22353898.1 9905851.2 5754588.6 18210414.6 7625554.1 8599865.7 9368976.3 15826224.3 15791655.2 10871229.5 10329579.8 13214739.9 11616452.3 5053595.8 7407306.7 20984807.1 13842270.8 11224930 10214752.5 9943672.4 11080162.3 6445824.5 14533458.9 11286806.2 24126201 11094009.9 6723727 14719860 11283770.2 11905711.8 11425246.8 20062407.1 11261908.3 7327644.7 8234775.3 15034275.7 12591056.3 7950836.3 9918992.2 16336729.5 17106080.7 8812157.1 9018561.9 9870016.1 9080588.1 10112266.6 10205177.8 10150139.2 21530756 8772749.1 9595972 10802336.1 7306222 16184391.8 16798051.8 20848780.8 10334568.1 20400530.4 11499435.4 12251552.3 8502460.3 10049587.3 7717906.2 14514648.3 13579125.6 4832728.9 5616848.2 10429385.9 10280366.1 12280656.9 5622318.2 21324894.6 7459828 13653490.7 8992903.8 9397249.6 12697910.6 11826864.8 12215564.9 11036929.5 10771393.1 7164780.7 6777330.5 21490687.9 12102269.5 17026414.5 6937380.5 13686519.2 23529965.5 11943331.4 9704876.7 9499136.5 9568609.3 9371147.8 9466500.7 9605743.1 6956842.3 13418485 14053092.1 11914730.6 10133326.1 17344358.9 11788085 15020487.9 15901117.1 15182064.3 17776830.6 14306660.7 8777869.6 8289743.8 9537365.3 10752416.8 8148659.1 10815001.7 8981946.4 22837577.4 10006426.7 4817404.1 15674080.5 21865280.2 19488407.4 13477830.7 10269994.1 12814590.4 6835809.2 13937801.1 15976464 11704574.3 7048176.7 11420413.8 766883.9 8471854.8 19592085.7 7071208.4 10638309.2 11312957.9 13578094.9 7269709 13695548.7 9683297 9533601.8 7281158.5 9058830.8 9350900.9 8486840.7 8947628.1 6838822.7 16374147.7 14971422.5 15146260.1 11271020.2 8395838.8 16760214.7 9653164.9 11951308.1 20136864.9 11106000 14228368.6 11381995.8 8291953.4 16193147.8 10193415.4 16983697.7 11366196 5847040.6 9838082.1 9395780 9297519.6 11259777.1 18557790 19668016.6 5815227.9 11417932.2 8298808.5 6916270.9 20652203.4 9568769.3 12522079.5 9181761 24344247.5 5713794.1 5870004.1 13279121.6 12382236.8 8405802.7 5130284 13312370.1 17441041.5 12442046.4 12259770.8 12239981.7 9286337.4 9450636.9 10035796.8 9854024.6 12417326.6 14259460.8 14020766.7 14050214.4 8514977.3 10789547.2 11333092.2 9557620 10626320.6 14583725.7 9525967.4 23531529.5 14407787.5 5762520.8 11292525.9 5868511.3 7835036.6 12589174.8 11552824.4 8467715.5 9715096 9767089.4 12677306.2 21458501.6 8261222 14807441.6 11368276.3 11120333.8 5768567.5 11065490.1 10103378.1 10788176 7136844.4 4973240.5 9336032.6 25426206.9 11429317.2 9530976.2 17728781.5 24300056.8 11300020.1 10144014.7 9906991.1 10323524.1 13547197.4 502.294_204.5 - - - - - 502.294 204.5 4 502.3983_285.9 1155020.9 117840.4 658942.8 744096.3 60501.3 2362035 4938211.2 970231.4 5534049.7 1713910.3 869066.4 1170926.1 0 370461.7 1683613.6 1333924.5 300406.4 59816.7 1566405.9 525326.4 1431349.6 1132680.1 3636193.2 427604.2 738468.7 497225.2 264479.6 891914.4 2370902.2 564299.6 306747 639538.8 793042.1 963232.7 900075.2 841558.6 1094642.4 961615.9 681154.7 198058.8 3403339.3 1193707.9 2088930.2 198015.3 1108528.7 2501605.3 1238903.9 481076.7 431944.1 395835 147764.9 515485.5 826883.5 829304.7 679699.1 1019466.8 1030372.5 896424.4 798202.9 455412.4 327813.3 1233304.9 895545.5 436066.3 419709.1 1723731 3298336.4 1001414.7 684977 348279.3 923257.7 492413.7 545255.8 514869.5 836126.6 611665.6 345371.5 689704.5 5585357.3 1432060.4 860408.9 918369.3 780735.6 678087 945968.8 3138127.5 923327.5 457182.6 1120294.4 572239.8 741579.1 885926.4 483566.8 875339.6 973076.1 4958875.9 4781080.1 485230.7 439935 675275.2 362794.5 340305.7 210171.4 1630809.5 1212268.9 669744 430687.7 841906.7 835648.3 3473768.6 713596.4 1213625.7 853026.5 1056725.8 963439.5 439453.3 5800596.4 184252.4 665287.7 3725051.3 279362.2 1004970.6 1180817.4 690200.6 1780671.5 470396.8 1460456.4 904934.1 847287.2 740930.6 324816.3 4442373.5 594306.7 808383.7 94692.4 1985856.5 275895.7 0 2561500.5 468694.8 1633312.2 771126.3 607658.6 334922.3 1320007.2 458177.9 1015072 576403.2 532789.6 310719.4 597610.4 598603 1459651.4 0 4501392.3 502902.8 1372536 1052836.8 948624.3 616309.4 1680508.4 792894.5 783863.1 817612 0 4739012.6 787316.4 1285217.5 729006.7 974695.3 672848.3 700983.3 1060512.4 1064882.6 735584.7 994062.1 618257.6 319474.3 381886.6 807219.7 816723.8 777933.9 659075 951701.7 451877.1 939063.8 1839923.4 1232485.6 0 708052.4 671480.7 96095.8 6120248.2 816892.9 1375547.7 326304.8 1091411.9 632957.5 0 313848.5 375870.1 467749.7 1219942.3 2179048.1 2035175.8 1314364.6 987060.6 905834.1 1459599.9 556067.4 0 439028.2 2458885.9 911590.7 818533.6 606327.6 5115925 1093725.8 218118.1 2474370.2 5272859.5 947342 431732.5 311588.4 2183514.1 918381.1 543702.2 1077944.6 663396.4 1162978.1 867551.4 912449.2 397536.6 518425.5 0 778907.7 804758.8 684575 307307.7 924371.5 381059.4 1555873.1 1046504.3 452609.2 592444.5 496950.1 0 502.3983_285.9 - - - - - 502.3983 285.9 4 502.6327_21.7 33992414.6 8567821.3 19333138.1 18334135.2 36934074.9 48120950.5 42518794.3 36156437.4 41819325.7 35988659 43047543.3 42505832 42748159.2 37350883.8 40555090.9 36941592.4 43614219.7 35107420.8 39269481.8 38909751.4 45138064 37019428.9 35604954.7 45658565.6 47660461.5 18164196.5 17704111 30630891.5 49599346.6 44717708.1 38693711 44303197.4 42148873.2 38534125.5 51949705.7 44708983.1 42362488.6 43332448.3 38647827.4 39401074.3 37474433.9 38904672.6 38812492.2 36014385.4 37382949.5 41539296.1 41560639.8 37284605.9 18303735.3 16857095.7 7497599.2 10515021.4 16580900.4 14053660.5 39188103.6 43843338.8 42217006.9 43282582.9 45935737.1 36167107.6 45969482.5 47445088.5 40926221.5 36968258.5 44242661.6 45574037.5 40258076.3 39857317.3 49810232.8 43950572 45048529.7 37750146.3 43483101 44580885.7 16278909.8 17381676.5 41459549.5 46819596 43463893.8 43795366.1 43401622.4 46799290.2 43145677 37513364.3 43962543.3 33369603.9 42725702.5 35332069.7 38475456.4 33376521.5 41255243.2 37050813.7 28848852.7 41054227.2 39323310.5 34927642.7 37153616.4 17179650.7 18291137.8 10776005.4 13513348.8 19963436.8 20475727.5 43165171.1 46465380.1 39205729.2 45022448 42065026.6 47716830.6 44418769.4 44497951.7 42102783 47723299.9 38837205.1 41946251.9 39604934.4 49283896 40826805.1 35664306.6 37526349 37328786 52733372.7 41631008.9 21346393.8 42239873.6 41769018.1 43165760.4 39998792.5 38851878.9 39253119.3 36558386.2 39041778.4 41737502.8 38967976.8 36619953.1 37600237.4 34641595.5 15432343.8 40093277 33041000.1 34653252.5 39422489.8 35831154.6 37801923.1 38585356 49264691.3 20650116.7 24644730 12566952 9873713.6 19114454.3 11964832.7 41252158 36218669.4 47983250.7 38248916.8 33003754.7 31872716.9 28406469.4 43723331.9 30210039.6 36307956.8 34990390 41762550.7 47211233.7 52026527.8 36257247.5 39847797 39377260.3 38678006.5 34120655 40296066.1 43558820.4 23564985.7 15389660 40773607.7 43081653.4 41952580.2 42219784.9 37506201 42133299.4 45868720 49912596.6 47056051 32591023.6 42659654.2 43576738.5 31193330.9 42792996.5 41214914.9 40414805.7 39409277.5 40296912.8 43849498.2 49362364.8 42230894.1 23016860.4 23390101 9784233.2 11110535.6 17106469.8 16434032.6 40823710.7 39782034.6 42575540.2 37781260.2 37341253.8 38615705.3 38908976.6 38244330.8 40214042.2 46244112.6 41542548.4 42767450.2 43290202 36778922 37461321.5 48026537.3 38421573.4 38330002.8 42968814.8 45291959.6 17666747.8 15795808.3 41071300.5 42289082.5 39964771.5 45696367.8 41939511.6 38579681 52050376.7 26330061.3 37572724.1 35713813.8 24055148.8 43113567.8 39666138.3 45748437 44687752.8 43580358.7 46656803.2 47234503.1 39599626.1 19339579.6 18723925 13204242.5 50516326.6 502.6327_21.7 C04700;C05892;C19720 UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;N6-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine M-2H;M-2H;M-2H Multiple InChIKey=BBBXWRGITSUJPB-YUMQZZPRSA-N;NA;NA 502.6327 21.7 4;4;4 502.7147_24.1 0 1581412.8 0 1949963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749289.5 1278168.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1417984.6 1197878.2 3937551.8 1802093.3 1321469.1 2013816.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2088270 0 0 0 0 0 838747.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1489968.6 577871.6 2235369.8 1775761.5 679456.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1794727.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1627762.7 2550974.1 1880137.8 1330277.4 2230891.6 1041159.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582376.6 1709776.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2207682.6 2934200.8 1831710.2 1941708.7 2268673.2 1154288.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1928718.1 2333165.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471462.8 949870.4 2389858.7 0 502.7147_24.1 - - - - - 502.7147 24.1 4 502.7411_23.2 5406519.4 0 0 0 789366.7 1594401 1379877.8 2690847.6 838862.1 2262610.8 1152634 2267977 995469.3 861804.1 1027342.5 1475940.8 1305994.9 724780.3 931060 2888101.2 1236534 1384481.2 1036673.6 893539.1 1885290 0 0 1266394 906454.2 950109.1 1566488 649953.6 1605791.1 2225752.4 8902986.3 1827950.4 2267350 1286347.5 7750629.5 3240179 3211218.9 2767238.3 1300032.9 810029.6 613350.4 2218325.7 715002.3 684938.8 0 0 0 0 0 0 456292.9 2967925.7 1472573.7 299215.2 599547.8 815165.8 4864506.6 296562 5044703.9 1285673.4 152423.5 201408.7 1533757.1 457424.9 3021790.2 2123412.1 1613399.9 934982 1192071.6 2360062.3 0 0 364085.7 918614.7 787388.1 5952552.4 1028233.9 1504973.4 602622.8 1078467.6 1690616.2 1728059.4 3288435.4 626278.3 7741428.8 2055026.3 3084336.8 2194047 2332969.4 3244106.5 1250360.7 1325250.7 2004004.5 0 0 0 0 0 0 2626109.1 301969.3 286039.1 270367 4196198.7 440324.8 5006515.8 1519584 2214495.3 7575562.5 183486.5 552962.5 1362115.3 5407588 408252.4 616336.9 2540720.5 1810769.3 2669731.1 2436699.3 0 1658625.8 986451.1 2212690.2 235249.3 1404278.2 299310.2 3450577.8 1637318 2229505.5 947924.3 2424912.8 404426.8 492826.8 0 389169.8 1564246 1865323.6 2367574.2 219796.4 2972239.4 4752912.3 1744148.9 0 0 0 0 0 0 4341460.9 3242189 957165.3 1826202 1487490.6 951012.3 0 1449587.3 185563.5 598968.1 1016269 3528217 2869990.9 762639.7 7518397.9 700044.4 2497381.8 2550553.1 2516330 1660560.6 1337735.5 0 0 1301192.6 2750808.5 1551897.4 675604.9 5643222.9 4133432.2 279074.8 3613396.8 4047323.6 1798668.2 757037.9 1222538.7 1562350 964563 2638204.1 515719.4 287958.5 301546.7 430297.2 2169758.7 140913.1 0 0 0 0 0 2938651.5 3580040.6 1822903.6 1410346.8 1685313.5 2421124.2 1995383.9 3644747.3 2066514.6 1093931.5 308717.5 522575.8 871062.7 2476446.5 2408847.8 1416414.4 5789312.1 3691246 698935.5 444219.5 268729.9 0 0 1999977 2079592.4 1475745.8 150927.6 84803.4 1688535 1842637 0 785851.4 1314398.2 0 929906.8 5112323.6 133089.2 423382.7 2306601.6 1321151.9 7244740.3 1183911.3 0 0 0 1129470 502.7411_23.2 - - - - - 502.7411 23.2 4 502.8496_25 17650978.3 1034174.8 9919144.4 9718577.8 23585918.1 21120555.1 20129018.6 19290715.2 22423991 15955119.2 19385005.1 25795328.4 22304730.2 21954050.2 21480780.7 23361486.6 24687736.3 18751844.7 18666727.4 19600356 24281549.1 22360898.3 20158694.3 22941773.9 23226599.8 8589708.9 12899375.6 15537716.7 22923147.3 21173689 22161131.4 20104281.3 23035140.1 28050146.1 9780225.3 25157263.2 21267164.2 24301358.6 20425764.8 23292398.3 26089041.8 24551851.3 23408017.9 24730871.8 19662868.1 20642212.3 23449292.9 27878663.9 10053170.2 8962125.5 1404050.1 2864508.7 10239881.5 8601036.8 25649486.8 24205614.7 23868333.8 24088695.2 22909968 18582033.5 20988761.6 15633799.9 21152574.4 22685602 21275536.2 20460537.8 17574861.9 22507099.8 23677992 19768404.6 17797731.4 22302866.7 22493907.7 22000294.8 7900490.7 8738100 24026283.6 27512236.3 25985109.3 20474368.8 22806039.4 23436677.6 22631441 25872798.6 24166406.2 22313722.9 22943993 24024042.7 19764893.6 20262614.7 25463092 17154239.1 14123209.5 23390157.4 22858633.5 22984968 21016097.6 7251451.7 6990396.8 1685139.1 5714127.2 6916127.2 7071763.2 23561476.9 24329681.9 23107343.1 21832543 20831767.3 24533097 18749727.4 21514390.9 19757855.8 21669950.7 19910735.9 21208788.7 25267780.7 23677848.2 25862652.1 22298749.8 22139188.6 22084247.5 22696709.6 22834776.9 11854824.9 22572144.2 26284779.5 17504207.9 22923251.3 20225384.3 25267712.8 22627623.5 22730986.5 20795847.3 20880139.9 25536231.7 21003253.5 24333251.5 6054058.6 24466151.8 23161989.4 22652666.7 20229828.9 20357228.5 26647053.6 21089649 21098865.1 8168386.8 6013757 5119049.5 3599552.3 6129469.8 12484448 16101854.1 28920404.5 8846452.6 24990607.1 24699218 24274604.5 19829280.3 26086793.3 22766679.1 22252712.5 19528279 19968723 20199920.9 10750008.1 24522506 26610351.2 23810630.3 21605848.1 24610431.5 24294786.4 16718170 8715800.2 10990606.8 24614038 19438868.2 20103290.9 20672533.6 22310096.2 20453891.1 23144602.1 24279855.8 24295746.2 22548752.7 22260890 20612705.8 19324004 23756988.6 23317259 23618062.5 26712797.3 23392394.8 22233257.4 22184910.4 22841670.5 9447142.5 3837062 6042434.5 5572722.4 10040253.4 13821021.8 25194763.7 23763567.6 26825497.5 21402532.9 21148537.9 20006866.2 24131109.5 17849563.4 16814601.6 24218715.7 19385591.6 19447100.3 24567289.9 24203470.9 23840471.6 24516898.3 18608973.8 24245562.1 24564369.5 18813893.6 7012543 6695814.9 19633784.8 22424614.3 22656107.2 23120666.4 25862355.5 18962280.3 20880300.3 14829060.9 27268266.7 25378051.8 6462015.7 26546477.8 20320066.2 22788373.3 24908494.3 25617287.4 19659789.5 23586861.2 20468408.6 7201536.5 9101806.7 4056842.6 25410355.6 502.8496_25 - - - - - 502.8496 25 4 503.0299_184 0 0 127789.4 0 138783.2 190184.4 115284.6 145118 291982.6 149640 0 184335.9 88866 130508.8 163493 126090.2 212593 271596 306130.9 181252.2 151241.9 214366.1 186042.1 284393.3 171969.8 95428.1 193037.4 201483.1 220649.7 359089.4 264665.1 177337.2 229180.7 98375.2 280039.6 168841.7 311311.5 117849.5 310472.2 291042.7 456240.8 246132.4 204456.4 262289.3 451424.2 419146.1 287088.9 387663.4 174026.7 249240.9 127453.4 188497.3 170571.7 99255 218275.6 177501.3 81924.1 57813.9 198012 212712.1 218843.7 282656.5 326075.6 433363.8 232364.7 136748.3 311355.5 478773.3 251746.6 307047.4 89836.3 185445 241929.7 396698.4 198497.2 0 164536.9 319088.4 215407 248596.7 274827.3 262225.1 188848.9 262716.8 309103.2 302637.5 138980.1 260481.7 240347.5 225279.9 41860 169301.6 400973.4 230483.7 228601.4 111139.7 239104.4 94749.9 137155.9 90337 97107 174063.6 153421.2 200239.3 108778.6 183971.5 129930.9 108942.6 186022.5 148013.9 251332.8 321637.1 230394.9 95510.5 402829.8 150323.2 247096.1 161159.6 205426.1 112903.6 155899.1 198193.9 143199.9 135459 213862.9 186328.6 290445 222251.5 350634.5 133838.4 305195.9 310950.4 239443 353201.2 315014.4 170102.6 297069 244666.5 222137.3 114422.2 464729.4 98794 221209.8 232321.2 481334.4 445921.1 162477.7 151020.1 164317.1 81785.5 155624.7 123151.4 146652.8 230733.8 224318.5 0 131566.4 175554.5 173739 146041.8 292430.4 151619.6 174030.9 88356.7 227378.6 357566.2 194748.1 180538.6 147092.9 150837.6 51010.3 133696.3 250346.4 182228.5 109801.8 208909.5 297980.7 403451.3 143064 339609.1 245523.4 293775 254021.7 300384.7 389435.3 272152.9 200865.3 348768.8 491626 346854 400980 423614.2 221456 225842.5 254713.8 208490.1 182240.1 193950.1 126090.6 70355.4 188327.6 62829 167493.4 189590.4 279123.9 375061.6 295515.1 159818 220286.3 232573 278842.5 163146.8 194359.7 335219.6 278929.7 243595.6 177548.3 278842.7 203916.1 237039 101579.2 242965 153283.2 55287.4 221875.4 220538.3 162207.3 349210.3 304659.8 284088.7 69990.9 324575.8 290056.8 327857.6 176625.4 354762 155452.3 297864.8 210588.9 351653.4 366897.3 368085.3 415007.9 64338.9 103171.7 99481.9 426438.8 503.0299_184 C06587 2-Hydroxy-6-oxo-6-(4-chlorophenyl)-hexa-24-dienoate 2M-H Unique NA 503.0299 184 4 503.0822_40.5 0 0 0 0 0 0 0 0 538486.2 0 434297.1 153207.4 0 0 230991.2 0 0 426292 0 240990.7 0 142092.7 0 0 0 0 0 853892.6 367629.1 454874.9 0 0 0 44907.3 0 0 0 0 646664.8 169958.1 0 0 0 277509.5 429839.7 0 254572.1 736136.7 0 0 0 0 0 0 0 0 0 212760.1 0 151221.5 434232.1 0 0 0 0 0 0 126345.2 0 0 0 204288.1 0 0 0 0 0 0 0 0 777300.6 0 0 0 0 325520.5 0 0 0 0 0 679584.1 436295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777393.5 0 0 0 0 0 0 0 204776.7 0 0 128463.7 0 0 607015.1 0 255855 252644.2 0 760697.2 0 0 0 0 0 0 592010.9 0 137791.9 0 390051.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547123.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143607.9 0 0 629907.9 0 181763.7 0 0 297796.9 0 0 0 381746.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258910.1 0 0 0 0 0 0 0 0 0 0 0 484831.3 0 0 0 0 373132.4 0 0 0 0 297450.1 801444.2 0 0 0 0 0 414023.8 0 0 0 0 658758.7 0 0 0 0 503.0822_40.5 C07606 Hypericin M-H Unique InChIKey=BTXNYTINYBABQR-UHFFFAOYSA-N 503.0822 40.5 3 503.1334_43.4 1041375 0 260887.7 102129 2949570.9 2124857.7 2365474.6 2048587.9 4418593.9 3198603.8 4745017 4450933.3 2156624.9 4115756.2 3409047.9 3423821 3218338.7 3545552.8 4080585.2 2297218.2 2185502.8 3519300.4 1890693.9 4696458.8 889776.3 0 423930.6 2752657.2 3165505.7 4721609.1 3750632.5 1963686.5 2278109.6 2227972.5 7882892.1 2199943.6 5256695.3 920686.7 6434057 3608568.7 4031591.3 6065464.5 3363128.4 2565641.4 3411614.4 2857142.1 3948005.8 6248226.6 221023.1 133196.3 176506.5 0 0 0 4522344.1 1075060.1 4112916.1 3891380.9 2872830.2 2506885.2 3945708 3529345.9 921960.3 5285780.7 4620297.7 3113543.6 3848071.2 2148761.2 2509275.8 683633.3 3502066.8 2859564.8 5078387.4 1003149.4 0 0 2687163.5 4858145.3 2533538.5 1925224.3 7015753.6 1411154.1 1500778.5 1060970.3 3751985.8 4462879.3 3053765.4 1896042.1 3066647.6 623359.1 4726512 6817180.7 3100103 1230695.8 1701754.4 3066474 1432524.8 0 0 0 362451.7 0 293893.1 3243003.8 4790309.2 4410054.3 2640881.2 1801901.5 2341792.3 3874145.2 1455959.3 5327571.9 1380670.7 2540235.4 6849688.2 1380262.3 3792033.7 3349034.2 2000404.4 1928155 2118310 3795071.6 4201023.5 0 1831076.9 1590246.2 3369918.2 3790025.5 5533188.6 3469787.2 3605299.6 5103206.5 4663031.1 7076711.3 3365949.3 4259827.1 2475301 0 2065844.1 2504314.6 4943507.9 1810645.6 1816437.6 4012912.5 5828336.9 1531336.6 137091.3 0 80968.2 0 163199.8 442144.6 922301.7 2743830.8 3735629.6 2752717 2653524.8 3879440.9 2772197 2015991.5 4563191.6 3860208 879845.1 1884726.4 3652925.2 5655867.7 2132968.7 4994766.3 2404928.5 2579061.6 1722458.4 3162222.1 4058035.2 6035.7 597994 5604061.7 1111234.1 2318840.1 2751946.5 4331374.1 3018685 3665937.8 6252676.5 6071974 4981349.8 5021376.5 4312930.2 4383482.4 2362153.1 3136218.7 4676873.6 4363976.8 3738541.2 5265579.1 2827612.6 4455571.7 739209.6 666988.1 0 481296.4 1295356.1 588163.6 1710201 5281052 5595413.2 1970090.1 2964386.9 2826903.8 3354186.5 719119.2 4317534.2 4222307 2804181.2 3847520.1 866127.4 3614928.3 4166233.7 4609651.4 2023769.7 5195586.8 6567314.8 3108389.8 770877.6 531506.8 4871481.2 5002587.9 4983309.4 945886.3 2307406.4 3987337.8 4367607.1 3779849.2 2671458.5 2371386.2 0 3510240.4 2663021.1 6384401.5 659870.8 2527321.4 2181701.5 4710862.9 5813410.9 771803.7 658061.6 618942.3 1858691.8 503.1334_43.4 - - - - - 503.1334 43.4 4 503.2288_188.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87042.8 0 74309.7 0 0 558297.5 0 0 0 0 0 0 0 0 0 0 0 207201 227568.4 163945.2 381664.5 202648.5 0 86607.7 0 0 90801.8 0 530802.6 649151.5 430087.9 588949.7 0 0 323374.8 0 183403 246765 369953 216622.8 0 50839.5 189556.4 0 207256.3 0 0 0 289137.8 0 0 161428.8 267772.7 181180.5 0 197367.5 128485.2 0 451330.9 127536.3 0 0 0 355815.9 0 0 358526.2 0 206178.7 137815.1 123366.4 257142.5 0 0 0 0 0 457884.8 344140.3 0 409587.4 278448.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261128.2 0 0 119534.7 0 0 0 0 0 0 0 0 0 55205.6 0 172015.4 97391.3 0 0 0 86565.3 0 0 0 0 0 44567.4 0 341265.8 0 0 0 103255.7 0 0 0 86561.6 97237.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469837.9 0 0 0 0 0 0 0 0 0 338351.8 151348.1 149693.4 0 0 0 0 0 0 284010.1 162064.1 0 593925.3 0 0 0 0 0 0 80605.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121897.6 0 0 0 0 0 0 0 0 0 0 0 503.2288_188.9 C15628 SR 12813;GW 485801 M-H Unique NA 503.2288 188.9 3 503.2399_182.1 143400.5 611927.8 734069.6 497070.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64097.2 677499.9 329895.1 0 0 0 0 111259.2 0 0 0 0 0 0 0 0 0 0 0 383567.4 0 0 0 0 726693.2 526561.3 1344162.6 1029465.2 643412.9 1020129.7 0 0 0 0 125749.6 121619.3 0 0 0 158782.2 173508.6 115199.7 152068.4 0 216044.6 0 0 0 0 0 671424.1 720241.1 0 0 0 0 141509.6 0 0 0 0 0 0 0 204467.1 0 150746.2 122911.9 0 0 0 0 0 549234.7 789389.7 1198760.5 1088231.6 907192.9 799429.7 0 0 0 0 220827 0 0 0 0 0 0 0 0 49886.7 0 0 453419.3 0 0 0 657402.9 0 224901.5 0 0 0 0 0 67713.8 0 104916.3 0 0 0 0 262017.5 0 63990.2 0 0 0 60370.3 234449.6 933598.8 667865.1 795385.4 810042.1 621252 0 0 0 0 0 0 189745.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540550.1 958643.2 0 0 0 5983.5 0 0 0 0 0 0 0 160682.6 0 0 0 0 0 0 0 0 0 327472.9 557611.6 1003345.5 715713.8 628954.6 749168.4 0 0 0 0 0 0 0 0 0 0 0 0 391990.9 0 0 29769.7 0 0 1410.7 0 453777.9 551827.1 0 0 0 84587.2 0 174695.4 0 346326.9 0 0 0 0 69461.8 0 0 0 0 0 0 918460.3 768473.3 1111084.8 198597.4 503.2399_182.1 - - - - - 503.2399 182.1 4 503.2667_79.4 273268.8 0 0 0 0 221051.2 1082782.7 1631041.8 0 0 0 0 411514.1 0 99719.2 0 0 74529.9 0 0 0 152810.4 926794 0 330870.6 0 0 0 199129.6 0 170753.5 2574331 127696 0 0 0 0 0 91837 423474.2 181191.2 0 126699.6 0 0 502539.2 0 0 82656.7 162216.8 0 0 0 0 0 0 282165.9 297007.7 616089.4 710264.6 878181.5 2102686 0 0 1137635.3 0 0 0 793097.7 0 4765584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164046.7 0 0 3089865.5 0 478842.6 0 385393.9 147936.2 0 0 0 0 0 0 0 68094.7 122610.9 225031.2 0 0 0 0 1151156.9 0 0 47468.9 0 0 0 0 364187.1 0 0 1200465.4 545921.3 0 0 6340.2 0 0 173592.1 0 0 0 0 1304646.2 0 92620.8 0 836493.1 0 0 999286 886967.1 0 0 390387.9 0 30636.4 0 81525.5 48779.3 286551.8 0 0 0 2422471 0 0 72924.6 38342.6 0 0 0 0 250894.7 0 0 0 33764.7 0 0 0 308785.1 0 0 0 0 0 0 0 0 923525.5 0 0 0 558822.8 0 0 0 0 0 695821.4 318593.9 50546.3 0 2115727.6 0 0 0 0 7084.9 0 0 129074.6 151853.2 0 125026.2 139466.3 0 0 0 0 119530.7 0 0 5398143.6 0 0 0 0 88394.9 324156.1 0 0 0 145181.2 116255.1 223239 136255 0 127662.1 0 0 0 0 455578.6 0 0 119848.7 1179175.7 0 0 0 224024 0 0 0 0 0 179267.1 503.2667_79.4 C03634;C10001;C15537;C20152 Phorbol 1213-dibutanoate;Phorbol-1213-dibutyrate;Ceanothine B;Taxuyunnanin C;Taxusin;Taxa-4(20)11-diene-5alpha9alpha10beta13alpha-tetrayl tetraacetate M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 503.2667 79.4 2;2;2;2 503.2698_184.6 264667.6 430957.2 0 344301.9 0 175061.4 458933.2 465147.1 182353.9 204407.8 0 346848.6 272761.2 0 185791 300485.7 0 258384.2 0 235354.1 138092.9 472229.3 138502.6 520663.7 490504.8 445458.9 616460.2 264429.2 0 0 0 346408.8 138010.8 37897.9 669780.4 0 0 0 433357 399741.7 0 667844.8 0 352233.4 112815 80242.2 1008193.2 429981.5 405335.1 0 1191091.2 546423.4 392382.6 647953.4 0 738185.3 378931.7 0 314424.8 194115.9 432573.9 491520.9 835020.3 278497.9 424793 151873.1 292559.8 0 156536.7 0 292123.6 0 0 38288.1 205936.6 261178.3 0 0 816296.1 0 44132.1 0 259720.6 0 0 220738.9 0 352357.6 342351.2 151273.9 468839.9 309506.5 287946.2 31634.3 0 0 0 94422.7 0 1106952.7 918378.6 764220.9 470703.5 0 602856.9 505147.5 512467.7 311483.6 311617.9 0 0 78304.4 0 0 0 0 104899.8 0 0 92041.3 176769.2 203793.3 127595.2 184404.4 0 511656.6 0 0 0 330514.9 0 66174.7 482729.2 317029.1 0 30642.8 315438.4 0 276819.9 192784.6 676467.8 0 571224.5 217118.5 298390.1 821259.9 610716.6 98493.8 178612.2 0 438968.8 0 234130.1 0 0 279834.4 87044.9 0 253289.3 359471.8 0 348093.2 0 0 389994.3 0 0 0 0 0 0 0 0 211284.1 0 0 0 0 132067 640247.5 0 0 0 0 136776.6 0 404142.6 146639.1 0 214454.9 456347.6 589259.6 191847.7 0 285598.9 552054.1 375676.9 127149.9 1240185.9 0 174440.2 124192.4 0 0 0 223735.9 0 0 251537.9 0 501227.8 597708.3 223153.7 0 301863.8 252986.9 621997 205581.1 407984.3 0 183855.8 0 116140.4 140154.9 0 0 242552.4 494173.3 635937 722857.8 257695.7 1109824.4 235368.2 0 0 0 166002.3 0 0 143152.6 463850.8 0 214484.3 0 0 0 383447 503.2698_184.6 - - - - - 503.2698 184.6 4 503.287_197.5 848147.3 480677.1 529572.6 732100.7 438854.9 426214.2 522444.8 728706.9 511864.7 823653.4 1493051.7 621900.5 467270.6 924124.7 612732.7 804380.5 569950.6 494223.7 947444.7 1026148.5 504941.9 542744.1 597074.1 920490.1 629360.1 549237.3 697961.5 741299 695102.2 769306.5 576652.6 632465.5 1056557.3 578786.2 950522 918321.5 782159.3 547802.4 645481.5 611624.6 393775.3 590097.3 604495.1 669594.9 1063991.5 602677.6 863307.5 512712.2 565918.1 854783.9 327823.8 513525.5 607619.7 556331.7 0 799996.8 612284.2 1134403.5 308162 413168.1 783819.9 535310.4 780407.3 801698.1 994084.9 723735.4 661620 621802.2 501657.7 446518.1 664473.9 1277425.9 0 381290.6 657389.1 649163.1 0 417859.6 835354.4 647309.8 706448.1 592459.3 800098.5 706539.2 792690 751365.2 1075912.9 1074668.9 371003 673256.7 692749.4 566886.7 530283.3 637222.3 646955 1122931.4 840137.3 620296.4 551523.3 405234.4 304392.5 464621.8 581686.7 605894.6 690788.5 1013186 682622.6 609673.8 592413.7 823828.8 706982.2 1088950.3 835422 897206.8 853413.2 971506.9 470315.9 620987.9 587460.3 696565 660708.9 523966.8 703385.5 627424.2 946538.3 663031.1 1206249.3 1033948.8 641634.7 832726.4 534709.2 524125.7 587409.9 1172413.2 467024.1 544963 403422.1 0 605771.4 709340.5 572395.5 736466.1 771583.1 724865.1 587522 561369.2 663165.1 538679.1 240362 542540.2 557721.4 915074.1 339055.7 628444.8 781451.6 558917.8 462001.8 805777.3 483814.4 661250.3 630993.5 581998.8 615568.1 598158 1030662.3 1035713.7 664453.4 0 604555.1 712519.8 548583.7 583919.3 593577.4 627516.1 639111.6 1165588.1 410698 1033874.4 674014.4 839622.5 552179.8 599265.8 739524.1 995780.7 524804 620339.6 1257027.5 585634.7 896162.7 553772.6 600833.2 503665.4 242482.7 623389.5 953133.2 857745.6 855214.4 799004.9 369879.8 474429.8 667051.2 635669.1 1059632.8 584872 608131.9 1105699.7 426082.5 815620.5 717900.6 383100.8 669395.1 939101.6 597855 1196653 432181.6 669462.2 626841.5 600870.2 656089.2 486138.5 843999.8 832644.7 691995.8 642470.4 813767.8 669896 522807.3 417022.7 458805.9 619329.3 570172.1 633503.6 643097.3 651865.7 0 510640 509634.2 585797.8 764160.6 506554 900299.9 724484.1 838115.7 1437257.6 522150.6 590351.1 710794 503.287_197.5 C06999;C20555 Fexofenadine;4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alphaalpha-dimethylbenzeneacetic acid;Aflatrem M_[+2];M_[+2] Multiple InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N;NA 503.287 197.5 2;2 503.2975_204.7 3001920.1 1951582.3 2387528.9 2431734.9 1909977.4 2212430.7 4891707.7 5885561.8 3500439.1 1856234.2 4608601.1 2263648.1 2198594.6 2546385.5 4117378.6 3394956.2 1921745 1822558.3 2834688.6 3099057.8 1376300.7 1687150.5 5864322.3 3631544.3 3050964.8 2598143.5 2603399.5 2498753.1 1487347.3 3898713.2 2985425.7 6386294.1 2634791.2 1871675.8 3141954.2 3050900.4 3067826.8 2832778.3 5114283.3 2933878.3 2008272.3 1729398.1 3987576.2 3243830 1509877.3 2692243 4384762.3 4355749.4 2317764 1873208.5 2644052.5 2323537 2711633.8 2651479.4 2617962.7 5783415.9 2145050.5 2144127.8 2812837.6 1640249.1 3143876.3 4597825.4 5766170.3 2818153.3 5514079.1 3118856 3275136.5 1878112 2671275.8 1917188.1 3230502.3 3445376.5 1215743.7 1042250.5 2752848.7 2350849.6 3162329.4 1237840.9 4670085.9 1816866.4 3698562.9 2372646.2 2178230.5 3299256.2 2945898.2 3362221.7 2794402.5 2812483.9 1681210.9 1707987.1 5149989.2 3224223.4 3848452.8 1650062.7 3672493.6 6098261.4 2999766.2 2570678.6 2529324.5 2469705.1 2460095.2 2489588.9 2481901.4 1564644 3571091.5 3474713.8 3035653.2 2528930 3888810.1 2832865.5 3773810.4 4430956.6 3704046.6 4652100.4 3678017.3 2165049.5 1970728.7 2453666.4 2641957.6 1843170.2 2799760.9 2243021.2 5949444 2564534.1 940649.8 4448938.6 4738595.9 5047223.9 2152646.8 1606608 3282770.8 1508262.1 3763879 4274423.6 2750872.4 1575096.2 2956809.1 0 2121896.7 5550860.8 1656354.1 2020027 2858818.5 3659222.8 1713268.3 3746631.3 2432081.5 2498227.5 1835175.7 2215431.6 2425954.3 2017192.7 2430626.1 1363171 4373532.2 3842181.8 4006141.9 2775927.1 2152755.5 4209348.1 2342559.3 3118091.4 5237776.4 2308251.2 3574828.5 2741514.8 2018156.3 4930538.6 2905960.9 4213454.9 2921636.3 1284199.5 2608703.7 2507425.5 1817442.9 2701131.7 4681908.3 4464133.1 1535105.3 2778569 1984459.9 1670504.8 5418968.5 2472339.4 3183087.7 2169508 5935452 1037844.3 1454658.6 3505913.4 3002722.4 1963616.1 3690285.8 3326201.4 4601504.4 3218078.9 2536924.2 2200815.1 2424510 2456628.8 2622361.7 2577096.5 3228297.9 3554393.9 3170320.8 3556624.3 2210895.7 2693848.1 2910997.5 2377168.7 3007712.5 3001550.4 2392137.1 5893083.5 3819755.8 1357857.6 2922932.9 1459533.9 1830844.8 3332090.8 2817223.8 2150235.8 2458225.1 2467953.8 2934981.2 5673172.5 2040094 3906265.6 2855427.7 2672130.9 1458122.9 2531124.4 2596744.4 2615318.8 0 1457973.7 2242361.4 6503064 2886655.3 2221410.7 4759812 6383833.7 2891247.9 1859731.6 2224294.9 2591855.6 3454575.4 503.2975_204.7 C02943 3-Oxoglycyrrhetinate M+Cl Unique NA 503.2975 204.7 4 503.3227_69.5 1435862.9 294542.7 838347.5 882290.3 458687.9 1719554.4 153467.5 333837.9 784575.7 1182789.7 181417.4 654640.7 217530.4 68008.3 454436.7 111228.6 0 581856.8 680829.7 291665.5 452125.1 491243.8 88720.3 0 382237.1 482745.9 440417.6 277633 681639.2 92537.7 233031.8 432266.9 467670.2 268530.7 333307.2 487463 0 330184.4 0 257162.5 259992.5 528555.6 342528.5 92524.7 911552.3 2132672.8 225723.6 0 463280.1 844555.6 634487.6 433553.7 728141.2 390989.3 214256.2 750548.1 195149.8 315902.8 532865.8 304113.5 362886.8 613209.4 300388.1 285118.8 312964.8 392321.7 797365.3 288977.5 418960.2 599555.2 411208.6 0 0 265475.5 875377 373412.4 0 198074.7 0 200803.5 2447070.4 163392.8 427118.4 0 405992.3 718453.3 0 277791.6 276659.2 463434.1 1299986.7 1894679.4 1175889.8 365422.9 240447.4 0 342190.7 731188.2 592845.7 483156.6 458037.4 983476.8 890106.9 139419 106116.1 0 116904.6 291707.3 120070.2 122982.8 454144.7 561703.7 0 0 204854.5 0 127024 0 0 76700.4 855108.1 367149 362037.1 690529.4 200736.8 242542.4 527252.8 431125.6 0 95598.1 72664.1 1294707.8 621579.3 1714722.1 88073.8 1168006.9 196059.3 0 55253.7 155323.6 781273.5 744749.4 740902.4 248266.3 1201102 720421.7 1279329.9 1176398.9 987075 445612.6 1368967.3 609554.9 1103886.2 160525.2 909594.1 0 110123.1 101863.2 233759.7 100504.2 0 499417.6 226327 0 687014.4 291847.6 448074.1 0 0 0 0 0 60735.3 813199.9 563425.8 68639.4 353097.1 345783.3 0 0 0 262271.5 0 61030.7 305212.5 369730.6 1017334.8 637313 0 56742.3 540687 403698.5 1848674.1 370718.7 1120783.8 169186.6 966820.8 1059784 580814.6 667637.4 942177.6 827878.4 0 249568.1 1010128 416211.2 634276.8 503125.2 379306.7 704459.9 455025.3 278934.9 626810.7 0 320013 101553.4 639834.2 0 242649.7 768994.2 82711.6 267362.4 842880.1 800941.4 560557 364973.7 0 277312.5 317655.6 85499.8 0 235253.6 224837.6 191649.6 0 199248.5 960612.9 600708.9 431768.3 450104.4 647260.7 74798.6 131314.2 591289.5 651121.9 0 2557108.3 503.3227_69.5 - - - - - 503.3227 69.5 4 503.338_181.7 0 0 0 0 0 203411.1 39324.1 0 258867.3 469824.9 0 447473.5 0 0 0 0 0 0 0 0 0 79086.9 245722.1 0 78217 0 0 0 348438 0 0 152844.1 0 0 0 0 0 0 0 0 91171.5 371683.7 166798.9 0 0 282707.3 0 0 0 0 0 0 0 0 0 0 0 0 134440.1 141703 0 0 0 0 0 187626.7 185404 0 232883.3 0 0 0 586215.6 0 0 0 123094.3 602604.4 0 0 227299.8 0 0 0 0 102345.3 0 0 205212.2 0 164009.4 151368.2 127083 131364.3 0 0 0 0 0 0 0 0 0 0 0 0 0 246491.8 0 0 0 0 0 0 0 0 216533.1 0 0 0 0 0 195817.9 0 298944.8 0 0 0 0 0 0 340736.6 0 117383 0 264470.5 0 0 250096.6 103090.5 121891.2 0 0 0 168990.6 73510.9 0 0 0 0 0 0 138054.3 0 0 0 83213.3 0 0 104503.1 0 495457.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390782.1 0 0 0 0 0 0 0 0 0 0 339162.9 0 0 0 0 173854.5 0 324944.3 232219 308902.6 0 0 0 0 0 0 0 0 181484.7 0 0 0 0 0 0 0 77458.3 0 0 0 0 111616.6 0 182875.4 0 0 0 0 0 0 0 0 0 0 503.338_181.7 C03916 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine M-H2O-H Unique NA 503.338 181.7 4 503.41_296 922189.8 171138.1 289638.9 283688.4 148772 900661.8 1167079.7 428929.1 1602201.4 989093.9 827440.6 275796.5 203841.8 391926.3 694360.3 352306.2 295495.4 233446.8 1133513.7 326581.5 1057325.8 631590.3 823593 149818.9 211585 314161.6 189220.3 817242.9 1292773.9 648954.4 192407.9 366335.3 936251.4 557497.1 765780.9 1057897.3 819425.6 637203.3 657530.7 333735.4 1220001.4 1088632 1692358.5 301139.3 385279.8 911721 498124.7 360118.9 149517.4 329788.9 371503.8 291773.9 340372.9 300429.7 423426.2 771432.6 750705 768364.9 457623 661128.2 179734.3 645433.2 895852.9 330020.4 122556.3 1102658.5 1305837 657306.3 513792.9 279747.9 826591.1 1174837 321843.1 240513.4 557015.5 320580.2 544259.5 329753.3 1766221.4 609054.7 1017057.7 450140.9 408335.3 561560.3 396122.4 996192.8 482346.2 189786.1 690734 280769.8 735242.9 1008458.7 554778.9 104003.3 1106606.9 1550409.2 1724540.9 194578 237273 177767 197609.4 502088.6 315470.3 868240.2 1307491 829809.5 474339.9 198516.6 697752.7 1188468 562679.1 928821.4 680649.4 131264.6 793260.7 244109.4 1180208.9 258562.2 491449.9 1367537.8 173282.4 384206.1 735751.2 275116.4 1124738.7 517327 1067037 897987.4 726956.3 562037.5 163923.4 1679100.6 636908.7 1189391.9 30195.5 1350896.7 258120.2 0 1474505 725463.9 400108.6 446590.7 208258.5 283689.6 435069.3 522790.6 732565.4 730982 119858.4 167978.4 731886.2 454366.5 1033261.6 146205.4 1667033.4 397437.5 514218.7 609582.1 522391.8 400313.8 1510329 367245.7 320954.1 682133 0 1589226.2 0 279192.4 957864.9 467736.3 288287.5 0 955383.5 662290.3 276167.2 0 215288.8 0 279181.6 459319.6 1199126 457920.5 170352.9 257533.1 608977.1 0 290902 0 0 733533.3 0 0 1343388.6 1045331 591602.3 190334 484826.8 808408.4 0 27121.6 150196.5 88702.4 704974.3 917750.9 1505455.9 408554.1 801503.9 407800.8 874233.2 636546.4 247193.7 460866.8 876724.1 335453.4 726665.2 540946.3 1621046.2 886086.9 0 1175797 1675010.5 529249.4 70775.1 209723.4 976219.4 622132.7 823845.7 651040.6 147019.3 826638.6 974825.1 1035116.6 247891.8 402923.4 0 629896.7 429448.3 661321.8 696459.2 497552.9 0 841290.4 749736.9 134485.3 193672.6 58469.4 393155.9 503.41_296 - - - - - 503.41 296 4 503.6297_21.5 2968356.6 392510.3 1453092.7 1007086.2 7307632.4 9136589.3 4618756.2 7107544.8 8500672.5 5430772 8660906.2 8564029.2 8794405.9 7650999.2 6235463.4 7052955.5 9183988.9 8005849 8765328.8 8802681.5 9528304.7 5685280.9 5772146.7 8920911.8 8873506.2 916384 3578528.7 3774134.9 9313223.2 9726799.5 7639951.4 6754837.2 9414821.2 7260135.1 9994462.7 7971657.5 9081286.6 7678099.1 7489317.1 8087003.3 10140623.9 7521076.9 8240967.3 5660939.7 2877718.3 6357855.8 6942107.1 5764484 1951348 896010.7 4994711.6 0 0 260801.6 7782238.3 9168719.7 8180942.4 8116822.5 7346596.7 6107947.1 9359177.6 8280698.5 4713210.3 6663962.4 8566945.4 8757699.2 8147965.5 6735002.1 10902488.2 8339023 7866123.1 7335351.6 8235188.3 9779184.6 625742.8 59913.1 8546807.7 7607782.5 9210170.2 6867142.8 9035551 6582371.6 8055196.2 7506346.9 6880002.9 5627936.5 7296143.7 5421848.4 5605532.2 4923005.2 7445390.8 7306795.6 5435158.9 6691707 5944380.8 6552112.1 6421509.3 0 0 0 0 896158.4 1092463.5 7123090.6 8250934.6 7138891.7 8278304.1 7029846.2 9127883.7 7389061.8 7714732.8 5361425.2 7826363.8 7278139.9 7923731.5 6929149.6 10503218.6 6001715.3 7253638.8 6587453.9 6069990.7 9745254.2 8081542.6 10932549.6 8385973.9 7964009.6 10843464 6702670.1 7410509.5 6162246.8 6645118.7 7231373 7420834.6 8907282.4 7227001.4 6254478.3 5131720.1 0 8590235.8 5471764.7 5701746.9 8554205 3774946.1 5148372 7319660.5 9629828.9 758301.7 2186945.7 0 666769.8 1867943.2 2082061.2 6982736.1 8388428.4 8061436.9 8497085.5 6585369.6 7410101.8 4893326.5 9283382 4572546.3 6617962.9 7691671 7982148.4 10171191.3 12215287.3 5975057.8 6984796.3 8503145.5 7961530.8 4533112.4 7972270.7 7936093.3 2278680.7 1084158.5 7884089 10675404.4 9933087.7 9164546.6 5276289.7 8728482.9 5776414.8 7193330.1 7919587.9 6884742.5 7432974.5 6584800.7 7202084.9 6685754.2 10754976.5 4504498.6 6505630.4 7749523.2 6699156.2 8715544.1 4089703.4 1626244.4 0 316599.7 0 1158833.6 1282750.8 8068356.7 7142747.6 4646866.8 5325056.5 6453095.6 8005576.6 4965138.2 8322301.5 8388430.2 4170000.9 4918037.3 7099906.6 6884685.7 7511707.8 7990422.2 5699218 7787457.5 7685997.7 7289485.3 8814095.8 5151717.8 1248823.8 8460538.7 5664407.3 6981727.5 9354431.2 7883581 9275436.5 10776966 2881730.5 8463317.5 8433684.7 0 9223637 7670841.1 7900351.2 10738633.7 9187212.3 9328677.2 11235567.4 5693025.1 1892258.8 2197633.3 991983.4 13103851.5 503.6297_21.5 - - - - - 503.6297 21.5 4 504.0932_35.6 0 3398534.6 1981454 1669063.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2673667.2 3732240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1425024.3 1297097.8 5467778.4 3996497.9 2209080.8 1862774.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1752531.5 2722349.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2472411.2 735718 6629349.3 6374406.5 2141347.6 2316696.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2455144.9 0 0 0 0 0 0 0 0 424883.3 0 0 0 0 0 0 0 0 0 0 425656.6 0 0 2712589.3 2035368.4 4106714.1 4503579.8 1744702.9 1447193.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2443266.1 1562494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1475253.5 1399677.7 5795044.7 7262054 2486731 2594654.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1834336.8 2956265.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1557095.6 1294755.9 2603875.2 0 504.0932_35.6 C08529 Kalbreclasine M+Cl Unique NA 504.0932 35.6 4 504.1362_43.9 217529.3 0 0 0 522566 383152.6 399202.4 373409.3 893788.1 437549.3 812198.8 728679.6 343071.7 725012.2 579064.7 605541.3 472445.8 641273.7 956112.8 344385.8 240596.4 646248.1 371240 718959.6 55823.9 0 0 384861.3 569613.3 777106.7 563532.1 322045.4 279209 429498.4 1302715.7 292362 959590.1 39949.2 1280664.8 613740.2 774638.8 1133202.2 524161.4 431624.4 418031.1 460765.2 640104.9 1097513.1 0 0 0 0 0 0 806581.7 0 554927.8 625157.6 416671.8 301184.9 741710.4 584149.1 149252.2 806446.1 735208.5 500325.7 723402.7 362220.9 563210.5 105458 672212.6 616805.8 814078.6 0 0 0 464704.8 826272.2 388511.2 431946.3 1282134.2 219635.8 0 184859.5 516593.4 695240.9 427721.4 282189.5 606109.3 0 942581.5 1297315.1 549779.1 173347.1 0 516043.1 183511.5 0 0 0 0 0 0 646402.3 935570.2 750197.8 328884.7 264035.5 241707.7 643709.7 383855.7 1090181.4 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1012702.4 1078924 898534 961287.5 1256808.3 952969 829987.1 1183897 1169551.4 969960.7 1209658 868337.9 563388.8 853701.8 1008503.4 853518.4 1085726.4 776466 1282571.3 1254433.9 1198036.7 981262.5 724168.1 1214395.6 1091085.5 1099650.5 1124871.6 1039495.5 1311551.5 1153068.2 933227.7 668309.6 1005185.3 917833 1050210.5 471536.6 623917.8 904968 750348 1429853.2 721936.6 1623966.4 1080807.8 810802.7 768197.8 1221092.6 1022408.9 1049911 1168246.4 1072358.3 940812.1 891066.9 825220.8 1603296 1047820.3 915018.1 916561.3 985814.7 979718.7 992361.8 1174252.9 779909.7 808981.4 1095675.8 1048148 962104.8 1334995.6 1290898.1 1016015.6 993111.3 1094683.8 778171.2 1286897 1403877.8 984996.2 1064607.5 1196149.9 785652.9 897074.3 1148330.4 1055663.4 966068.3 0 1064317.6 750996.3 1748377.4 507.1206_233.5 C01315 (S)-N-3-(34-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolylglycine benzyl ester M+Na-2H Unique NA 507.1206 233.5 4 507.2183_83.8 922630.8 1556826.7 1414849.2 1350761.9 1243698.4 2070987.2 1357751.7 0 2467362.8 625389.1 1683682.5 4280621.2 1983250.5 468003 368262.5 0 445086.3 1588379.3 3236524.8 958216.9 0 154958.3 1142698.5 390012.5 831699 1455037.3 1517163.2 3364930.7 283156.6 1668008.9 607228.9 0 2798739.2 0 1449874.5 3159965.9 259157.1 541768.5 2113226.8 1915461.7 2556959.6 4384700.3 234548.7 825829.1 1005394.4 2578135.7 0 1690691.7 1358107.9 1340500.2 1187559.4 1637409.6 1540564 1502355 2361853 1286407.1 743245.9 737755.4 567466.7 6555382.3 915410.7 670382.7 1455397.3 2394253.7 966553.7 745648.2 704629.1 685530.5 525927.1 749213.7 623566 350606.8 3214011.4 2445658.7 1450412 1395893.4 431051.7 3914505.2 583806.8 373584.7 590476.4 436417.5 824573 974545.4 675406.2 646864.2 592972.1 580668.6 5485290.8 632036.5 3062932.5 574543.8 2336458.6 1885191.3 958704.1 586002.9 1247159.9 1100883 1127538.3 1209911.8 1381096.4 1176244.2 1268736.6 1552731 408748.3 474349.4 734582.3 1018333.1 136908.9 3802558.6 536269.5 496963.7 380455.1 896879.2 541968.6 996308.3 1534102.9 1313797.3 994835.4 463139 494549.3 1607809.8 338105.7 1002542.1 316532.5 2362868.7 1491568.2 451564.5 309729 2490032.8 602900.3 1341197.4 5258889.7 353472.3 474033.8 1388593.5 648658.5 0 413284.8 78092.2 1835784.8 1109647.4 400666.8 4231489.7 2103542 4700032.1 2888238.1 2804918.9 2758537.8 1151932.9 1354827.6 276006.6 389013.9 1893226.2 0 2493663.6 262292.5 375305.3 167919.7 95515.9 4219794.7 1236037 1125462.3 2995425.6 3397489.1 2362055.5 0 1310248.6 1866853.6 942075.4 2697645.3 0 4656112.8 1232256.3 581815.8 75050.2 1550124.6 0 3574730.9 2071778.4 2037324.3 595248.7 1262100.5 0 249612.6 792193.1 1236889.3 0 3377595.2 2469299.3 995079.6 960539.9 940055.1 212596.3 1031441.4 1553482.3 1690783.2 1674015.3 797305.6 1321628.4 1229153.7 1299460.8 6502783.2 370114.5 1402149.7 5516344.4 748220.9 727880.7 1016289.1 3344014.3 603473.5 546895.3 1280123.6 198107.5 791706.1 1685439 1135962.6 2282918.6 1663152.6 1356033.9 704149.3 800720.3 1382365.2 1309432.1 495089.2 631675.7 870862.2 778381.7 899362.4 2077998.9 2011143.8 1802718.5 1396031.4 652197.4 0 1042808.9 954230.8 732606.6 3111140.5 447138.4 1434489.2 147554.6 395834 998010.7 947262 869342.9 644053.8 507.2183_83.8 C12695 Difluprednate M-H Unique InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N 507.2183 83.8 3 507.2699_59.3 658344.9 732321.1 735301.4 654559.2 191393.9 41175.2 1248931.5 520602.9 209738.6 156514.9 578154 351436 0 0 101276.8 353777.2 175481.3 48122 179498.6 32002.8 266432.9 3717938 1724977.3 643503.1 12181.1 739793.8 701508.5 794437.6 281556.2 113757.6 295217.2 448682.3 107767 433739.3 0 67070.8 87842.2 308413.9 2871564.9 84383.1 569071.3 87774.7 36463.3 274537.3 203751.7 651032.2 385536.2 38549.4 592069.7 551759.4 848103.5 724907.6 477530.7 788581.4 115680.7 0 0 119240.2 394123.4 0 383239.3 1654985.9 0 1309172.2 915606.9 1176555.6 0 446181.5 0 204933.4 887246.2 330975.1 619958.9 0 582778 652277 1739076.6 1205000.7 0 0 0 1420851.9 10692.5 77831.1 242260.6 675786.5 0 1141735.1 232698.9 65023.9 3215815.6 4097.9 294777.4 172913.9 0 988671 0 520972.4 434829.3 863689.1 760566 526242.3 520192.8 701838.9 844744.8 1298699.8 0 0 0 0 46054.2 2225449.4 0 333170.4 0 275308.6 0 1626763.3 757756.1 0 1219513.6 525710 0 522250.8 0 0 886278.9 271871.3 612210.1 267705.9 429293.5 611562.4 0 2272894.5 0 1103611.6 750059.9 0 1986767.2 193906.7 495305.5 0 524502.6 0 138272.3 0 1078326.7 1052259.4 1228828.1 467584.3 509233 291909.2 4386324.3 162680.3 1593700.4 516406 285709.1 609001.8 423416.7 145499.1 199396.7 227687.2 241094.1 274425.1 329600.1 0 189725.3 153445.3 672321.3 969460 368207.5 684125.2 219052.1 444185.2 334674.6 207268.6 262764.5 263358.3 123716.4 158384.3 233155.4 0 209198.3 184489.4 322755.4 277666 289645.9 294601.4 219782.3 502249.6 401485.3 340640 3039786 275195.2 171919.6 297774.6 626409.8 653865.7 457873.7 1520903.1 942058.1 961620.2 442882.7 920087.6 791933 1769926.7 1190445.4 249498.7 720239.7 1223583.2 559860.8 478926.9 763859.3 360735.3 0 393994.3 489721.7 293505.8 0 0 158128.2 58069 1036113.6 973279.4 167949.3 290335.7 685480 176844.3 66655.7 221879.4 0 0 384141.5 0 0 0 625313.2 316447.6 271601.3 0 663192.1 0 711813.3 988886.3 860379.3 1452127.8 1079626.3 507.2699_59.3 C08176 Hydrocortisone cypionate M+Na-2H Unique NA 507.2699 59.3 2 507.2721_173.8 1804715.5 1579409 1840635.3 1790111.9 2513029.3 3237168.1 2738250 2875702.6 2517658.4 3426547.8 3572505.2 2664324.4 1659468.6 1833769 2443040.2 2331795.3 2704888.5 3169678.9 3756340.1 2873103.7 2564932.2 3469118 2663816.9 2749735.2 2042789.6 1865280.4 1859148.9 3129377.5 3185248.9 2692057.2 2954173.6 2858067.7 4059014.8 2367170.7 3616156 3694036.4 3108955.4 2207903.6 2442865.3 2347357.7 2648133.2 2978426.5 2719531.7 2977766.4 3833900.7 4624762.7 2596018.6 2138432.6 1681720 1629443.8 1894643.3 1666513.3 2001218.9 1903732 3102454.4 2917984.5 3482836.4 3153490.3 2624272.2 1828968.1 2686850.1 4068941.1 2955793.6 2679960.1 3301223.7 3066412.9 3909303.7 2477807.3 2522042.6 2594548.1 3485338.5 2415780.3 2782609.5 1999480.3 1916365.6 1967916.2 1732790.1 2721961.3 3120560.4 2088560.2 3071051.3 2220494.4 2900068.5 1992102.5 2955464.6 4240445.8 2683807 2000694.8 2706624.5 2109886.5 3920642.1 2673518.1 2698089.6 2008684.9 2014420.1 4037375.6 3185181.2 1796736.5 1755049.9 1930065.6 1768667 1763698.3 1734094.2 2003249 2867609.5 2280116.5 3389603 2108238.6 2823475.3 2788775.2 2920652.3 2630027.8 3176287 3507546.8 2889937.5 2321468.6 2616427.4 2822703.6 2374177.4 2448212.6 3097357 3578732.9 2934699.9 1843912.5 3056231.9 2747980.9 5780270.1 2527096.3 2192576.9 2599360.4 1650620.6 2910450.1 3334738.8 3035703.7 1827857.9 2401704.5 3063547.9 0 2686672.1 3166604.4 2747670.7 2877895.6 3018980.2 2468280.4 3081715.6 2757728.2 1912217.2 2074941.6 1658989.7 1987803.1 1926694.5 1845177.3 3250254.1 2007763 4871449.2 2362202.2 2145919.3 2757107.6 2367742.4 2340671.3 2322550 3778067 2430366.5 2663451.7 3386077.1 4212151.3 2607392.8 2747082.2 2338185.5 2604073.4 2402391.6 2854970.1 1865705 1947064.9 1902667.4 2270098.7 2733074.5 2334971.5 2793907.5 2347638.1 2366733.9 2448944.2 2907352.6 2093206.2 3040448.5 2885477.8 3985902.9 2234422.6 2358475.8 2162451.8 3757409.8 2185675 4373191.3 3463259.3 3111566.6 2332221.9 2470049.1 2496818.7 1983966.9 1718106.3 1758847.8 1812089.6 2623332.9 2905371.8 3273398.9 3241370.2 2951369.8 2627231.3 3989744 2368851.9 2760252.3 4088238.9 3432734.7 3208291.6 2407499.2 1934326.1 3881764 2889039.3 1565788.9 3159822.9 2705606.3 2909547 1710934.7 1801574.1 1889913.3 3580141.4 2267973.6 2456379.2 2656237.7 1882685.2 2984361.9 2133925.1 2544771.1 2297393.2 0 2185588 3537701.8 3611388.2 2881967.9 2567938.1 3048085.9 3952922.1 2570099.1 1863515.3 1793252.1 2238875.5 2331710.9 507.2721_173.8 - - - - - 507.2721 173.8 4 507.2964_230.7 0 0 0 0 0 277118.8 0 374711.3 0 0 155526.1 74930.9 676436.9 163542.5 132538.3 65396.1 723066 661810.4 0 0 0 0 0 0 0 651003.7 0 339753.2 0 0 595404.5 347289 0 77327.7 70436.5 0 0 0 675495.5 105892.5 0 15987.7 0 233676.2 392490.8 410765.9 454850.9 224999.2 99342.7 0 0 0 300742.9 104040.1 237491.1 0 597151.3 0 417185.2 411928.5 274217.3 0 370593.9 475303.1 113982.6 399434.2 266836.5 308851.1 115629.8 0 0 0 77841 181924.7 490195.5 494182.6 0 158741.7 29813.1 277576 0 922037.3 605948.7 221536.3 0 130757.3 489732.1 107300.1 0 140782.7 0 0 186732.3 155911.2 103255.1 1114581.5 273474.5 525200.7 841216.1 71971.9 0 354394.6 393252 241450.2 0 213649.5 276929.5 250415 0 116527.4 297424.7 0 317279.3 372782.5 306924.5 160240.6 136523.4 310786.1 236949.5 0 0 634751.6 417122.9 117899.5 0 134154.1 143981.4 113991.7 231376 163353.5 114963.1 0 785024.9 1206189.1 0 196697.4 418980.2 0 465849.2 108016.8 266580.7 0 243054.1 1506848.8 119984.7 317915.1 127392.1 610362.2 227066.5 0 0 0 225337 0 192533.6 632215.9 0 1016012.2 0 0 399319.7 457822.8 312783.1 0 455094.5 0 0 214671.4 33620.2 250541.4 2186.3 172722.4 0 84771.5 0 0 454577.9 272678.7 187670 125227.3 0 597165.3 0 636370.7 605312.6 0 197719.7 0 364335.2 482550.7 0 286446.9 0 0 0 958789.9 0 409927.5 0 0 0 53147.4 826398.9 225267.7 298229.7 389213.5 584764.1 342356.4 0 0 0 0 197209.3 0 0 184646.5 0 0 71473.6 0 0 0 341652.7 926194.7 0 0 160229.1 0 322287.2 0 0 0 216164.9 894138.4 0 0 0 0 0 0 0 0 527004.9 0 0 0 0 507.2964_230.7 - - - - - 507.2964 230.7 4 507.3261_219 2277335.1 2625886.7 3080371.8 3157759.4 1071263.5 1834295.7 1371014.6 1630251.5 1917763.5 3145516.2 1582342 1501765.8 904372.7 1859408.8 1499487.2 987879.7 507486.8 1155462.2 2614761.6 2131626 0 2309331.9 858889.7 1229955.9 1614135.6 3070966.8 3660016.7 2202881.5 2941897.6 1303723.5 701202.4 1552303.3 1776528.2 803886.8 2169982.1 1993029.5 1500486.6 967591.8 2169271.4 1634927.9 1952812.4 1345209.9 536152 1253544.2 1862147.7 2232011.3 1151596.4 2029747.8 2957424.8 2745060.1 2627425 2492110.9 3986183.3 3115180.2 2204310.8 2564554.8 1820682 1927700.8 955821 1286557.4 2147089 1720388.9 2463023.6 2231960.7 2424692.9 1043069.1 1811740 872501.9 661138 885527.3 1524245.6 1530696.9 1826651.6 1890827 2873398.4 2650016.6 1629306.3 815004 1791444.3 1138359.7 3240246.8 1163737.2 1336735.2 1444446.9 2150509.2 2387930.1 1727458.3 1686924.5 1398380.8 750358.8 1549919 3372140.8 1377947.2 1525928.3 827370.2 1798702.6 734449 3215433.4 2290636.6 1450326.2 1964134.1 3479122.1 2471391.1 1280630.8 3850245.2 2221211.4 878905.9 2279499 0 0 1336261.7 2644229.3 1451999.2 1535631.3 1117513 1723019.6 0 862399.9 2097546.7 1435993.2 2359501.9 766413.9 2705537.8 2719688.8 888797.4 2539836 2698370.3 2145190.3 2118368.6 1712490.4 1826347.5 1418953.9 1405500.6 3421469.2 1547137.2 1476475.7 1001011.8 0 923486.9 1959940.4 701747.7 1967657.9 2086117.8 1708144.7 1388546.9 1494145.6 813177.1 1732079.6 877994.7 1235010.4 1839930.1 1554092.8 1170751.7 1226542.8 702160.9 1823969 2380672.7 1998081.8 1878059.8 2346370.3 2032727 1522636.6 1878879.3 709320.3 2743113.4 3613396.6 829562.3 630789 1761442.8 1915527.3 995593.3 2549562.9 1791120.9 831559.9 2816660.1 1630641.9 1419813.9 2170450.8 1373666 1843536.9 0 3003800.5 1077134.6 1794405.4 1610001.9 1296891 3583061.1 2276414.8 2544691.7 1928931.6 1641567.4 1341924.1 1836005.2 0 2283667.5 3377493.5 1184069.6 1065820.8 880322.2 1306350 1032033.2 934121.8 2383176.4 769422.4 1456316.9 2195832.9 1705412.5 2182804.8 1701592.5 884010.5 2349999.7 2482569.9 1894813.9 2159881.4 2499080.7 1572760.9 0 2328719.9 2825036.4 1420215.1 0 1993813.4 900896.1 1339015.5 782664.7 2648985.7 1471644.7 1663366.5 778952.2 2426662 1535231.1 1705006.2 2585070.2 920845.8 0 1082936.1 3640920.3 2683996.5 0 554622.7 2696800.6 1430503.7 1945795.1 2201296.7 1331400.6 810624.7 3135722.1 507.3261_219 C14972;C15082 3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol 2M-H;2M-H Multiple NA;NA 507.3261 219 4;4 507.3513_218.1 2039498.1 599597.1 656012.6 630402.6 324750.5 342859.9 278331 405089 490067.7 0 1392619.3 568892.7 611117.5 493885.4 786370 342105.9 802177.9 295776.6 590959.9 3042490.1 1820516.1 150392.2 644350.6 778138.4 266112.9 838550.3 736070 527696.6 258402.7 1676656.8 733387 561523.7 499392.6 852606.6 473244.8 516827.1 654982.9 146943 502948.3 448488.1 1008979.7 590160.6 1528027.9 689748 147999.3 0 367634.4 498199.3 443060.5 491874.2 572724 631733.1 584735.7 407242.6 483280.4 1133147.8 1456412.2 1471682.6 401684.3 398185.4 789022.8 0 1095677.7 487762.5 470144.4 450876.4 0 192952.5 134600.5 60092.2 0 648246.4 129056.4 752311 827794.6 756754.1 1095932.1 0 521708.4 355516.8 1183523.7 339557.7 411138.7 1962893 0 51393.2 0 348308.2 350129.1 901246.7 2336565.8 855731.7 775578.3 851902 1641638.6 440097.8 0 683107.9 622263.7 683230.7 767255.8 653145 577916.9 343277.1 0 538635.4 670887.7 425105.7 0 0 466589.7 869108.8 537693.8 725951.6 128536.8 422166.4 0 289366.4 439614.6 1041173.1 574185.2 541407.2 0 881800.8 0 3360485.9 45096.3 552279.1 339098.5 461544.2 0 0 802605.1 674247.7 0 809956 752252.6 0 410137.1 1446393.7 485636.2 522317.6 450423.7 594463.5 927073.8 811945.7 564578.1 1281237.7 232663.8 466879.9 362877.5 717778.9 190096.9 268407.4 184692.7 127403.4 919385.2 535002.8 378358.8 1492620 426098.9 0 104230.8 201627 372773.5 599909.7 771794.7 1307065.1 1193858.4 1418560.2 1080594.9 0 0 874957.6 962465.4 0 0 1211493.4 2009821.1 234060.3 0 0 786941.2 0 265977.5 130519.9 914086.2 498329.8 167545.6 167879.1 0 284154.5 355156.1 2034751.6 548620.3 402355.8 1351402.4 1202384.9 311060.4 565340.4 1034626.4 822592 1042314.1 813878.6 0 919248.2 367697.5 1238823.5 0 57012.5 743529.3 1843738.5 0 600812.8 311555.6 1195009.7 0 0 884566.1 0 0 236629.7 590258.4 625728.8 552350.9 0 412572.2 278015.6 826077.4 0 20883.6 0 1066988 844249 0 1118481.8 1147091 508165 778438.9 1219358.1 187953.5 437694.7 707190.3 705748.4 692876.4 376123.2 784604.7 507.3513_218.1 C14135 44-Methylenebis(NN-dimethylaniline);Michlers base 2M-H Unique NA 507.3513 218.1 4 507.3691_204.8 486469.2 254192.7 304267.6 198514.6 262421.8 2333992.1 1807041.8 418779.4 603458.2 4475742.6 417580 1807410 354181.7 412617.3 282820.4 0 358189 0 484732.4 0 0 941504.4 1520496.8 470538.9 0 168306.7 381996.9 827114.4 876896.8 694538.7 321861.6 993991.3 471221.2 0 407807.2 0 0 0 571199.1 0 522913.5 1325132.3 455248 0 765087.9 3028841.8 0 605511.9 262086 183802.1 194770.3 73456 211539.4 621315.1 0 418087.5 0 0 809296.2 709534.4 0 752710.8 536377.8 179634 0 256441 4287535.2 380273.8 1004960.5 1968248.2 577292.5 0 1238235.1 0 220865.5 138762.8 0 1511994.9 545470.9 999176.2 166627.3 1106319.6 613043.2 192299.3 1600122.1 2829816.2 1364406 0 315623.1 0 258431.9 0 0 1465762.4 97688.1 288158.9 2005542.3 84773.5 376776.1 106272.9 176328.8 255749.7 374680.4 966641.2 0 0 0 459185.4 0 0 415314.8 855418 0 308552.4 0 0 1682153.7 495249.2 293773.9 1199565.4 690873.1 661519 0 364465.6 357902.5 0 402568 0 203010.4 345054.9 0 4636999.4 0 0 0 1105715.8 301906.2 0 1217298 0 1197851 333529.7 1223239.2 555869.6 1864259.9 0 463531.4 355940.8 275352.7 590659.5 234828.8 296785.4 2343985.5 158420.3 2754515 787012.8 424324.8 495392.6 337195.9 281452.1 388338.7 1468898.2 154786 447547.7 203668.6 685055.3 851507.1 0 931408.4 0 892870 326218.5 327948 256297.9 288741.9 315451.3 0 0 0 340807.8 3618660.1 0 0 450475.7 240461.5 0 493833.6 361974.1 2206309.9 0 939610.4 1679419.1 2826400.5 0 342019.3 462731.1 243134.2 328257.2 0 239451.9 170631.7 159255 532445.8 3690005.8 1017280 373767.2 775969.4 399972.8 1046221.2 0 1006976 1144693.4 1809368.5 382846.2 568988.9 426803.6 2978688.5 0 0 814565.7 0 613695.8 343477.1 311406.4 2985649.1 385604.4 265683.2 400588.7 0 270479.7 0 467172.5 1105353.5 329541 0 0 1265184.3 563242.8 0 308766.4 424057.5 212577.6 615516.2 353720 249811.2 0 0 507.3691_204.8 C17603;C17606;C17608;C17610;C18538 Kikkanol A;Kikkanol D;Kikkanol F;Chrysanthetriol;Prohydrojasmon 2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 507.3691 204.8 4;4;4;4;4 507.4403_231.5 13160725.9 3883108.8 7479110.3 7367302.4 21381481.5 6024896.6 1749335.5 2340574.6 7468007.4 80744511.4 16297665.2 3095685.7 13483632.3 3323523.5 7962374.7 16288076.2 12951476.9 42049540.5 17327013.3 84547323 200145315.2 12840607.9 1752589.3 6282555.1 20583851.3 10580744.1 9724173.1 8341132.3 14516352.6 22428993.8 20244845.8 4861735.4 54551573 31207366.8 5437089.5 15346764.8 24588352.9 15514060.6 1098461 23546762.9 942973.8 6502847.1 53606983.7 24336692.5 18876725.4 2303403.8 43578096.8 2012977.7 7996434.2 7369027.1 4706029.3 3753769.1 18722791.6 16765411.6 0 10898763.1 96916966.9 56636403.5 2739284.6 19638395.1 16783705.6 25770818.7 2241218.8 0 7760375 58254042.4 0 1416057.3 28944188.4 83222589.5 20237912.2 76255877.4 0 36785620 13320001.1 13034243.5 0 0 21829541 56221854.6 13036500 8015178 16472567.6 0 4206820.8 0 12704620.8 0 14177328.8 14927887.7 0 9620601.8 5821060.1 5012299.5 10419158.1 10725345.3 130198334.5 9039514.2 8715570.8 460350.1 1773198.7 6758382.7 6725800.4 0 165777330.1 12436948.4 18843820.2 9769227.4 81134471.2 69923568.6 298682.4 3208345.6 12399303.3 4233002 96093438.3 1393695.6 30486761.5 4825900.1 20070664.2 10357437.1 0 22879816.1 16419020.8 6563584.6 48217225 39837651.8 11398468.4 4863766.7 8620344.1 9503990.1 0 76527383 28912559.7 11404611 2224305.9 2871164.5 5629379.5 0 10047196.2 31649230 183866.7 13357211.6 0 0 4469866.3 18840516.2 10674084.7 10241228.9 3051259.4 1882244.8 11112212.8 9431297.9 0 0 79244141 0 24142445.9 9689609.2 8378270.5 49617308.7 803004.8 0 9249647.7 82309569.4 11205408.5 82635307 60160505.6 52561072 2643784.5 9815062.3 16133962.2 0 0 10266353.4 9767463.6 0 103740032.5 2676681.6 61163439.8 3663712.9 14968146.9 0 3791212.6 29754121.5 35900219.5 4587446.6 840042.5 0 0 18455245.2 0 791072.1 15280430.6 49670018.4 42889363.2 0 21954414.6 23283976.4 0 723984.3 8927506.8 8662162.9 23451405.4 34646140.4 0 2416463.6 39293560.3 0 0 47004346.4 2319916.4 5310522.3 22772169.8 825746.8 24252707.5 11952539.8 104672970.9 12856871.2 9222075.5 11857869.8 97948876.3 33015836.3 6724050.6 6832548.7 30078869.8 11411367.9 6660887 401245 59448269.9 0 62092878.5 4482089.2 4327793.5 21010273.4 0 25291560.2 0 15253693.4 41504846.1 26338677.9 0 46248395.2 1549946.3 7046955.9 6729917 0 8037418.4 507.4403_231.5 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate 2M-H Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 507.4403 231.5 2 507.7554_23.5 1146660.8 0 1164069.8 0 1037708.5 779788.1 2038737.4 1041967.9 958899.7 3434758.6 770058.6 1954886 2406668.8 1929076.5 1956036.4 2149846.6 873663.3 1374091.7 5179005.8 1054396.3 814402.4 791323.8 930463.5 1343003.6 2020968.6 0 6455536.7 0 916184.2 2968871.3 1202476 1424991.7 1707557.6 787192.1 712914.1 2403772.7 2078374.9 2178793.9 2538439.9 1532465.6 2688619.2 2073997.3 3966342.6 1005809.1 762061.5 1485810.3 2854686.4 6201866.3 0 0 0 0 0 0 526455.8 1507857.7 769088.5 2141587.5 3692951 1807137.8 2303387.9 4562512.5 3300780.7 241227.9 1937622.1 1317464.6 570237.6 1399188.6 3407168.9 3209265.8 1693847.5 1812001.4 918618.6 2001289.9 100258.4 1511407.3 449982 2922700.5 690872 458567 1621304 2093749.3 2064313.4 654258.8 723201.2 3114641.3 1095299 1261361.2 5557862.7 1498555.6 896165.7 2382026.5 2061557.8 2209727.8 3847804 6080720 1719670.9 0 3646636.7 0 0 0 1785598.6 6327363.4 2215071.9 1868426.4 4067618.6 3282865.6 1929808.4 2082464.6 3050904.5 1107231 2126250.1 838367.5 3525763.4 2357097.5 2014302.8 1744633.3 165730 1364518.4 160653 2424572.4 1839826.1 1705627.7 4656294.5 1113933 555764.1 2086772.1 982532.7 1691215.3 5262446.3 1784774.1 711858.4 3658231.4 938207.3 1023317.1 567229.7 0 438721.4 2477592.6 1028325.3 1404346 2590815.8 950856.5 1130229.8 1097935.5 1761516.6 0 0 0 426862.3 4770608 792189 1754558.1 2243951 2041444.6 3469525.5 957825.2 3596405.9 2725234.1 1886870.5 1898137.9 2692716.3 2270307.3 3009636.9 1482277.1 2452017.7 2834123.2 2006389.1 2648601.5 1905768.2 3024969.9 1876324.5 1541139.7 0 2714949 2792187.9 573376.6 2128894.3 2356546.4 5712044.9 1653231.6 332236.2 1024186.9 0 853280.3 0 1345937.3 3263667.3 2032586.5 3602936.3 1273321.3 238643.9 98929.5 1124099.7 492398.2 0 0 0 0 0 0 1787068.1 1005054.5 1084121.7 2335817.4 1508316.2 1200250.7 4995017.6 802476.6 4160395.5 1061131.1 1987461.5 2179803 5699390.8 3582459.1 1975210.8 4382771.1 630345.2 1579993.3 3135875.9 910524.7 810132.4 0 2253638.1 919125.2 1078136.4 1185229.7 809034.4 2372462.2 633976.2 3134536.6 480417 1393102.4 0 1876356 1557429.8 3611669 421282.3 3828665 2062068.3 267476.3 2126728.2 0 0 0 1281103 507.7554_23.5 - - - - - 507.7554 23.5 4 507.8521_140.1 0 0 0 0 61621.2 79407.4 89076.8 136728.1 103319.8 136952.8 76899.4 73221.9 42890.7 34567.9 71893.8 96284.2 81739.6 69649 94961.1 91431.8 76092.7 200939.7 61110 0 28094.3 0 0 0 95448.9 0 76103.2 101550 49850.9 40644 201261.6 125674.6 185544.7 89928.2 0 0 133133.7 0 53253.4 0 114519.6 0 47088 90271 0 0 0 0 0 0 0 0 133658.7 98317.2 0 0 0 0 0 0 0 0 0 69973.6 0 0 74432.5 0 147914.8 0 0 0 0 0 0 0 86173.3 0 26830.3 78612.2 0 39761.7 79183.5 86297.6 0 78554.8 0 0 68665.7 193076.2 80661.2 0 0 0 0 0 0 0 0 0 0 0 57566.5 49968.3 122000.1 162134.1 51995.9 0 0 78608 38077.2 121276.9 77445.6 71782.4 59195.4 85576.7 0 72479.3 0 0 0 0 242359.2 0 0 99635.6 56316.7 0 0 77209.8 106961.3 0 40527.7 90657.3 74404.9 110264.2 104328.4 0 112459.6 0 59897 0 0 0 0 0 0 5716.5 112561.2 83671.5 0 84081.6 100849.9 143309.9 71298.5 43593.3 109625.2 72127.1 83846.4 81667.1 93882.7 0 73579.6 76026.5 102662.5 76239.1 106812.1 45480.2 64977.5 0 0 46967 73882.3 0 0 61587.2 0 210676.8 218829.6 78696 89126.6 134262.2 0 0 61240.8 67630.6 82926.2 103576.9 0 184894.6 0 0 0 0 0 0 0 0 174408.7 170192.3 51785.8 78299.5 56569.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110983.5 55162.8 57202.9 56425.2 0 0 0 156522.9 80464.8 0 0 0 0 0 507.8521_140.1 - - - - - 507.8521 140.1 4 507.9926_153.7 78231.3 21829.4 0 0 158006.7 62855.7 46761.2 24585 44102.7 88592.3 81486.7 72378.3 6908.5 43291.4 48764.9 13548.7 79096.8 60800.8 56294.7 39764.1 20973.5 53020.2 86385.3 83190.6 21883.4 45725.8 25630.7 61743 70539.6 1624.3 30419.8 26824.7 24956.7 23039.7 163537.2 0 28619.8 11348.7 29374.1 8424.3 12943.1 10363.9 21597 0 30244.4 59251.1 0 51339.1 0 0 17787.7 43343.4 32854.5 24717.8 34538.3 25603.7 32492.3 27595.9 32723.8 42301.5 27070.5 40751.2 33312.5 300313.6 55622.8 45812.5 30690.9 36883.3 55300.4 57579.5 27424.2 39773.2 62934.9 23767.4 34414.1 23051.3 31161.1 40423.3 28676.9 33768.4 55091.2 50380.8 39013.9 30738.7 29360 55749.3 36661.9 18727.9 55666 32659.6 54354.5 17264.3 31918.6 43696.8 22154 28310 55190.5 21185.6 0 0 73875.5 33783 0 76721.7 19765.2 43138.9 45738.5 71898.2 3458 64807.2 0 0 0 16573.7 0 0 57939.7 37939 48129.2 0 0 0 0 0 0 0 0 0 29897.5 39088.4 0 0 0 0 0 0 0 0 0 0 53944.4 37886.6 51561.9 49051.5 0 0 0 0 0 53688.2 0 0 30117.1 15282.2 87641.4 31099.2 33313.4 41589.9 27448.5 39244.1 0 0 0 24322.8 16728.5 21178 74907.4 206919.2 37222 13681.4 37314.4 0 0 0 0 0 0 0 0 0 0 0 30391 23734.9 0 0 0 0 0 0 0 0 0 0 16053 21242.3 52926 0 0 0 38765.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.9926_153.7 - - - - - 507.9926 153.7 4 508.1213_234.3 1459851.4 277716.5 142691.1 341886 149061.3 250418.7 208473.1 345829.7 430589.2 1015956.1 0 172925.3 0 471609.2 90588.8 254845.4 302204.9 916213.3 0 1227154.6 182724.8 0 59670.4 143743.4 573693.1 1310632.8 0 0 337523 0 782984.8 595591.3 0 0 181937.9 0 568900.3 176967.4 250704.3 344183.8 98780.3 0 0 186176 129779 499383.3 968135.7 0 269007.1 0 0 0 0 0 0 364418.7 675325.3 0 88527.3 0 0 1911513.7 202117.9 35420.8 0 0 326901.8 193128 0 698498.3 0 144395.7 406560.9 456496.1 0 831817.2 90004.9 324420.1 576606.4 448249.8 240023.5 284951.4 0 210996.5 240520.8 259817.8 429122.1 375336.4 540107.7 213740.2 320817.4 57780.1 241895.6 186062.6 322562.8 885317.5 0 1103187.2 966676.8 73161.5 264980 0 208408.5 244692.3 0 211833.5 345926.9 126605.8 873179.2 316581.2 281184.8 337143.5 1090873.1 660101.3 2611384.6 400684.8 0 188270.1 647717.9 323258 343165.5 330119.1 257060.4 164673.5 101909.6 359055.7 388583.9 195125.2 0 225866.4 271508.5 0 510484.4 206660.7 674470.8 357339 191463.3 374112.6 443758.4 322354.8 381870.5 155566.9 197568.1 275900.4 444802 0 0 156433.4 0 0 119104.1 148897.4 140900.2 1316323.5 246652.7 380178 134898.9 146413.7 0 0 0 0 163016 0 0 0 0 0 0 245074.6 306887.7 127038.8 0 0 350669.6 0 0 0 0 741522.8 0 170438.8 241693.1 0 581466.6 0 0 0 336799.5 0 529579.6 163712 1649065.9 0 0 0 0 0 0 0 0 0 0 0 0 609654.9 0 0 618458.8 0 0 0 0 18090.7 0 0 0 170993.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136085.7 0 608153.1 0 0 0 0 925865.2 0 0 68982.4 0 0 508.1213_234.3 C08339 Proteacin M+Cl Unique NA 508.1213 234.3 4 508.2168_102 0 0 0 0 277573.4 0 0 0 243725.2 47281.7 50996.1 152459 27040.4 28738.1 0 0 0 0 31126.2 0 0 12837.8 0 105606.9 0 0 0 38409.8 0 56922.1 32005.7 0 0 0 93876 0 33195.3 0 19083.8 45276.5 261610.6 230965.5 0 0 0 0 0 28878 0 0 0 0 0 0 0 0 42553.5 79008.7 0 38049.2 0 0 0 25629.1 0 0 0 0 0 0 0 0 14538.8 0 0 0 0 0 81644.6 0 80467.1 0 0 0 0 87378.7 0 0 20772.2 0 342453.8 28795.3 109882.1 0 0 46271.5 0 0 0 0 0 0 0 81717.7 0 30664 0 0 0 181189.5 0 60170.2 30315.1 68755.3 38481.9 54996.8 73253 0 24134.4 0 118438.3 0 0 0 24415.4 0 195293.5 0 0 0 0 0 84928.9 59360.9 0 0 0 0 0 0 56010.9 57106.7 89899.3 51312 115623.9 0 0 15236 0 130243 0 0 136341.7 37909.6 0 0 0 71044.3 0 0 38675.4 0 663.8 0 113051.4 120322.8 0 109647.2 0 0 0 0 22582.2 0 0 46486 0 0 23074.2 0 0 2148.2 212786.6 0 62313.4 0 0 0 0 0 0 0 166012.4 16741.9 65235.1 74791 0 0 0 0 0 0 66259.2 0 0 47064.9 42881.7 0 0 0 0 62050.1 0 0 0 125347.1 0 277449.5 0 0 11193.4 103543.4 0 0 0 50668.8 36730 0 0 52319.6 111813.8 0 0 0 0 0 0 5375.7 70181.3 0 0 0 0 0 0 0 0 508.2168_102 C07306 Octreotide;D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2-7)-disulfide M-2H Unique InChIKey=DEQANNDTNATYII-RRCPSWKPSA-N 508.2168 102 4 508.2249_71.4 289356.9 189039.7 174152.3 0 163785.4 338050.2 297363.9 0 516599.5 19876.6 81300.4 958171.8 404317 0 0 0 0 23055.4 718349.6 0 0 0 178388 0 101757.1 807700.2 0 657462.7 0 79082.3 0 0 761341.9 0 219843.6 698440.5 0 0 450626.7 132364.9 552715.8 1124184.4 0 0 0 505399.9 0 405510.4 650959.5 745890.9 96072.7 347323 468634.3 564135 593831.2 255247 61637.6 0 0 1676419.7 84752.9 0 290957.5 468825.4 0 0 0 51440.3 0 85925 0 0 720151.5 557788.6 477128.5 257362.1 0 898954.3 88129.3 0 0 0 116185.2 154216.3 0 108309.1 0 0 1356952.2 0 711349.5 0 473056.2 465249.5 136316.1 222339.2 198851.8 321517.8 0 191452.4 358791.1 299293.1 733420.3 263287.7 0 0 219727.7 0 0 986047 0 70234.1 240336.1 166691.1 0 47937.8 110311.9 97870.3 118948.1 64019.6 0 286232.2 0 210992.4 0 619060.6 188188.3 88849.4 0 752435.2 60635.1 236544.3 1269208.4 0 41424.8 110632.7 66731.6 0 25387.9 0 338236.2 81457.5 0 997355.3 384230.8 1262963.7 661987.6 708135.9 707217.4 166991.9 302549.1 0 0 408892.8 0 642587.7 0 76697.3 0 0 1072540.4 249845.6 37237.9 822367.6 620599.2 147671.4 0 166505.8 563970.3 0 807830.9 0 1248993.3 484036.9 34068.3 0 292725.3 399904.8 1106576 478349.9 573242.2 77445.1 153448.7 0 0 102741.2 252102.8 0 621976.1 637801.9 13209.4 69002 11331 0 57430.2 262903.7 367360.5 223500 100856.9 391276 376583.4 321893.8 1528808.8 0 364696.3 1619445 0 0 176532.6 853959.2 0 0 146074.3 0 147548.7 468693.5 146217.3 468227 465887.2 301442.6 0 219909.2 323148.6 312908.4 0 156499.5 114338 152875.1 121792.6 386499.1 223266.4 401959.5 309457.8 182002.5 0 209505 0 99130.9 708820.4 0 392483.3 0 0 123956.9 122912.5 284941.4 128878.8 508.2249_71.4 C20699 6-O-Carbamoylkanamycin A M-H2O-H Unique NA 508.2249 71.4 4 508.2585_173 28769.8 0 50691.2 0 27471.5 76609.3 104772.1 0 141948.1 170568.6 121689.4 82861.7 0 0 0 0 0 16371.1 118086.9 0 75542.5 257008.4 95360.1 22421.4 0 0 0 115503.7 101036.3 0 31371.5 0 184332.5 81911.7 0 59653.6 0 55227.7 0 0 0 115675.5 1419 0 150714.6 66769.3 0 0 0 0 0 5709 19784.6 0 240482.8 0 14758.2 111492.5 16488.1 11434.4 59290.5 95928.3 0 75781.9 2665.6 242015.3 0 70199.9 0 161652.2 48976.5 208399.5 137467.5 28445.5 16488.5 14659 94603.1 73197.9 0 11273.4 0 46922.8 43442.9 13351.1 128844.4 30978.3 0 67765.2 135597.6 110067 25834.4 0 28810.7 38720.7 8193.1 46317.6 44184.1 0 6380.7 21747.7 4604.9 539.7 0 18196.2 112476.7 105286.6 0 0 11253.7 85819.3 52045.5 4996.6 49211 0 9261.4 96126.1 64862 49287.5 96837.8 71773.1 13199.6 0 0 294.2 9609.4 33905.1 115252.9 0 0 54962.2 0 411786.8 20327.1 0 0 179196.7 0 0 76270 64262.9 139150.9 141898.8 0 0 135551.3 0 0 0 0 0 0 0 10961.4 0 165896.5 0 53761.4 0 0 6412.1 18562.7 18189.2 0 0 170795.7 258869.3 87277.2 26465.3 0 0 0 60819.4 0 0 0 307.3 0 44152.8 302216 50335.5 57300.1 61312.1 40969 73305.9 68877.7 28920.3 182868.7 92495.4 94353.9 34448.2 19928.5 144.9 176753.9 64786.5 240698.8 43298.9 0 28989.6 0 22421.6 36195 26933.7 49221.1 49746.3 46803.7 67112.2 49765.2 0 154608.2 60059.1 48559.7 77199.6 67211 0 64478 70468.1 544645.2 78352.9 31662.1 65522.5 55310.1 62202.6 29544.1 50007.1 30797.4 55644 85832.2 91452.8 28339.4 0 82635.6 0 0 0 0 42010.4 38375.9 59542 56579.6 0 33782.7 0 50576.3 0 0 24698.3 28234.2 508.2585_173 - - - - - 508.2585 173 4 508.2621_59 778737.3 947804.6 696257.3 808289.6 280771.9 0 2595548.6 457256.6 275452.2 182284.2 462158.6 187509.8 0 0 0 298721.4 148849.8 0 0 0 127963.8 3474954.8 2176788 608844.3 0 0 856593.2 756976.1 307833.2 30715.8 349185.1 161793.6 0 312275.8 0 0 0 243705.1 2873797.6 0 971854.7 0 0 368491.8 112652.5 680947.3 337806.3 0 681221.4 0 1005659.7 993394.8 747247.3 0 370440.2 0 5159.8 91848.1 627512.2 0 505542.9 1965464.7 0 2687546.6 879917.8 1324138.1 0 607683.6 0 269794.5 726977.3 196847.8 759315.1 0 664414 464008.3 1528283.5 1385733.4 0 0 0 1626954.6 0 0 373712.4 1320794.8 0 1394892.3 272306.4 137323 3552424.2 0 373766.1 278977.2 0 1078978.1 0 529564 353851.3 943771.3 1043577.5 581998.3 0 729978.4 966415.6 1478326.1 0 0 0 0 0 2479321.2 0 416848.7 0 0 0 1777408.1 885491.4 0 1647060.1 448333.4 0 857603.7 0 0 1067065.2 252015.7 406789.7 257273.2 518084 679783.8 0 2369610.7 0 1269752.2 821119.2 0 2062668.4 245357 468670.1 0 584003.6 0 0 0 1187324.5 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2965521.6 2932765.5 4495217.6 3872855.4 4111185 3584687.4 5327002.3 4089946.5 3410568.5 1771046.8 3437737.8 2626189.3 3940009 2996258.2 3616023.6 5633298 4141858.1 3153922.8 4775288.9 0 0 5369523.7 3641024 5380316.1 2990854 4479601.7 2243331.1 4436288.5 1449919 3724626.1 4083512.9 0 4455960.1 2795884 2163294.8 3497052.6 4610060.1 3351168.3 2598905.3 0 0 3588713.1 0 0 508.6671_22.2 - - - - - 508.6671 22.2 4 508.7948_24.9 5171827.4 8929605.8 13272307 13071682.6 6847550.8 6913970.5 6288991.1 5905317.6 6787336.3 6045320.9 6629381.5 7161526.5 6108177.3 6115183.3 6846709.2 6378516.2 7953831.7 6264720.3 6278826.7 6448670.6 7403453.4 6817136.8 6660465.6 7280768.6 8038069.4 13270285.6 13603644.4 9884913.1 7356673.9 7705653.2 6883757.1 6464101.5 7039299.2 6256637.2 5610127 7259071 7164825.2 7950879.9 7054508.2 6837296 5656158.1 7366766.4 7785429.1 7462022.4 4987341.7 6049987.1 7144346.8 7405462.9 13639688.2 13431949.1 9030971.3 7402449.8 12980916.4 10662425.4 7446275 7546640.5 7172789.3 8200424.9 6113024 6074546 7103116.6 4541738.9 7705826.3 6914945.9 6609125.7 6033032.3 7859586.5 7464722.3 7121098 7735660.1 5562914.6 9536639.3 6359689.3 4036452.8 8825031.3 5371521.2 4026909.1 7329498.7 7912245.9 6322183 7132632.4 5800048.1 7430024.1 7223251 7262088.2 7351946.4 7366175 5760286.8 7763947.6 9866934.8 6687653.5 6451263.5 12951335.5 6766870.6 6836769.2 6669368.6 8306725.1 14499666.1 14206771.5 9551607.7 11118148.4 13106475.4 13158140.6 6869686.6 7903825.7 6479568.8 5619924.2 7187045.2 8046821.8 5939313 6447447.4 5532455.3 8877017.2 7436323 7298236.3 8183735 7144233.9 7475045.9 7230375.9 8072886.7 6493941 8061766.2 7122922.1 16428109.8 7284359.2 6977686.3 6589004.1 6698724.4 7159631.3 6415516.3 7479670 8556245 6773106.9 7151601.9 8301108.6 5911492.5 6288484.9 2287359.5 8075689.7 6376520.2 7287081.7 5322451.2 7530377.4 6746618.3 7620532.2 5461628.8 12061057.8 9206267.2 6762950.1 9612495.3 12596548.3 16030812.3 8228368.8 7205851.4 5896848.9 6670687.5 8098680.3 7311929.4 9748998.9 7597294.8 7453115.3 6628068.8 8300250.6 7951970.4 6659814.6 3605573.3 7886818.1 8441608.4 7164933.8 6576431.6 5570194.9 7663964.8 8483087.5 14258729.6 12454159.9 6975351.1 6631309.9 4798027.7 6392794 7681391.7 4661607.7 7259911.4 7275841.1 6915773.7 7664256.4 7970916.6 5992374.1 6022607.5 5112697.2 6696016.7 7116109.2 7791811 5872146.5 6358648.1 6107109.9 7511075 9496322.1 9289171.4 10878231.2 10009411.7 11012648 10816678.8 7214021 7588317.2 6325210.2 3649282.9 5413809.2 5486015 9089356.6 5474979.7 8197831.3 7171885.6 10809519.4 4360114.5 7931168.2 5891454.7 7625127.3 4100138 7595756.3 5699962.2 6987153 7011834.8 9945137.2 9794595.6 7064543.9 5853198.4 6628234.3 6703369.6 6924917 7088901.4 7408068 11225006.4 8765871.2 6157980.6 0 7120023.7 8026792.8 6133904.2 7558518.3 7528341.3 7977493.4 7808281.3 5447006.2 14020426.5 13946126.3 12346996.1 6973130.2 508.7948_24.9 - - - - - 508.7948 24.9 4 508.9543_77.4 184274 0 0 0 116751.7 0 81384.8 107202.9 0 0 8329.6 0 0 0 100725.9 106336 0 121485.3 0 0 81500.8 59086.6 53266 0 0 0 0 0 0 0 0 0 0 0 185542.8 0 0 0 0 0 86575.9 109632 112672.8 94886.9 143732.8 0 129981.1 0 0 0 0 0 0 0 105715.6 105227.8 0 0 0 0 0 99873.9 95575.1 96707.8 83203.3 0 94032.3 0 0 0 96795.3 0 79179.9 94432.5 0 0 104369.1 124357.3 0 110735.2 99082 81385.1 0 0 0 0 0 102716.7 126277.3 111632.6 0 119128.6 0 0 93985.9 0 0 0 0 332137 0 0 0 0 54502.5 110110.5 0 122213.9 0 0 188747.6 81746 0 0 114233.9 0 189566 0 125392.3 0 85600 0 115989.9 0 69342.3 0 118819.2 85802.9 0 0 74076.7 0 110073.1 0 0 146706 0 0 0 53168.5 112456.5 54063.2 84552.8 0 0 0 0 0 0 0 0 0 0 109713.4 142817.4 138641.4 93004.8 166249.7 93833.6 0 0 33700.5 0 61651.1 0 95492.2 0 0 106108.2 159547.3 3609.3 147688.7 111370.4 0 0 131308.9 124130 0 127450.3 0 113997 123650.4 148358.7 0 0 0 0 65454.8 0 0 0 76371.5 0 0 54411.7 0 0 0 0 0 0 0 157327.7 0 108971.8 0 76936.1 0 163163.8 139167.8 79130.8 56919.5 25087.3 89504.4 82241 0 0 0 144719.4 0 0 131564.1 0 0 0 105667.3 0 0 0 0 0 0 110211.9 0 0 105559 129910.3 117979.7 0 0 0 10896.5 0 0 0 0 148463.7 508.9543_77.4 C18876 Noviflumuron M-H2O-H Unique NA 508.9543 77.4 4 509.004_37.3 0 2662520.1 1141548.9 764421.1 1605150.3 10488.9 0 0 0 0 0 536.8 0 0 0 0 0 183565.2 0 0 0 369132.6 1138233.8 0 2482292.6 895297.3 1230162.5 0 0 0 122039.9 18803 0 0 0 0 0 0 0 0 0 0 0 428421.9 0 1203191.1 411931.1 510411.2 1352605.5 587909.2 1827795.6 1204619 1448270.3 1621007.7 144187.7 785965.5 0 26427.1 52601.5 13782.7 6199.8 0 4850815.2 149759.5 18941.4 274577 7510.8 0 188490.1 63257.5 1047042 12023.6 7199.6 0 2255362.7 1115707.5 6397.2 30396.7 11708 6364.9 0 366200 7307.8 19053.3 36083.5 63706.5 217895.8 6167.4 0 149051.7 6169.1 13413.3 9024.7 6510.4 28380.7 6574.8 8420.1 1013806.9 613216.4 2642946.3 1563004.8 1207743 1111402.5 0 111716.5 0 167280.1 40293.5 64539.9 0 0 38699.7 712158.1 33921.8 42820 46366.4 0 33529.6 0 33771.9 35274.3 0 35633.3 648779 33309.4 33864.6 0 189246.3 0 33301.8 33562.1 33569 1110547.3 0 34905.2 36516.4 34059 0 0 197735.6 42219.6 33414 285182.1 72860.2 39009.2 58659.3 2914208.6 2796813 4115541.9 1923402.4 0 415975.6 89381.9 83396.6 0 0 91948.1 0 107913.4 84610.4 0 515742.9 83548.9 0 89418.3 84534.7 87794.9 84507.9 0 204395 0 84975.2 84740.2 4048217.4 2174347.2 91533.3 314506.4 84374.2 0 99544.7 0 83600.1 0 85261.9 84213.2 0 0 85532.3 83305.2 472327.1 90010.4 90173.1 0 84303.6 1863421.5 92131.3 413539.7 0 1423082.8 0 564370.8 1338617.9 0 0 0 201350 0 0 0 0 0 0 0 0 0 590506.5 0 1993833.9 0 0 0 0 1917585.2 1840295.6 0 0 300609.8 0 1714731.4 7769 0 0 0 0 0 0 0 0 125720.5 0 0 0 0 1609003.8 1644615.8 1957929.7 805964.9 509.004_37.3 C08428 (N-Sulfoindol-3-yl)methylglucosinolate M-H2O-H Unique NA 509.004 37.3 4 509.0046_213.1 223606.4 138804 83156.8 101952 318580 289849.1 338680.5 335097.7 352794.9 452188.2 310875.2 511010.6 410275.8 429547 430229.2 495680.1 436699.3 517240.5 507131.3 434662.4 547932 557022.7 493631.8 561244.7 499902.9 279598.9 253031.2 569779.6 549091.1 420560.2 483450 598571.7 357058 345565.9 835827.4 418906.5 448525.1 431795.1 493433.9 378367.7 433244.4 375591.3 494623 464055.7 389819.2 516071.5 386173.3 529193.2 543025.1 317105.1 248019.5 4911 0 59953.8 499012.7 357238.4 364294.2 445569.2 408598.1 415981.1 471926.3 400449 369774.1 360596.4 391853.8 795752.3 483144.9 523769.4 433284.8 559106.6 404373.4 346756.3 278704.5 352692.2 0 0 334253 297716.2 494662.4 438712.9 511451.8 472553.6 674845.6 512672.8 543444 387871.4 436087.1 373726.9 493848.7 410148.7 589574.5 446478.9 369371.6 531412.8 445946.9 402145.7 338340.3 0 0 0 0 0 0 303548.3 170610.9 278289.8 347558.8 422860.6 433694.5 556002.8 542012.2 438179.2 508285.7 410462.8 429350.1 268217.9 289477.6 546020.7 466485 373732.3 314095.8 461257 304221.2 0 458539.4 172844.8 684810.1 362418.2 334530.3 364265.1 483488.6 283279.2 582763.6 516464.8 411593 738451.9 500378.4 0 456690.6 480931 458774.1 620187.4 503141.9 629370.6 602680.1 531391.4 0 0 240062.1 289619.4 0 45458.7 503602.4 435670 839556 0 364723.4 369404.9 439944.1 540716 331660 273954.7 322778.7 441888.1 470036.1 779815.3 523034.3 394550.2 366558.1 398115.3 447368.5 388364.3 341674.2 0 128417.6 398825.7 432478 472914.9 430611.1 335683.1 294200.8 385348.8 530829.2 539251.1 448916 419049.7 462633.6 479445.2 426145.6 321102.3 400831.2 455242.2 324652.6 276249 421144.8 542808 441156.9 0 0 0 269885.6 330609.7 400077.5 536587.1 423510.6 338332.1 453372 482811.1 455523.7 465323.1 839733.3 296875.3 203683.8 338280 368269.4 385233.2 449907 525733.5 519899.8 511154.6 275834.2 325091.2 0 0 309019.8 247769.6 304873.1 371941.9 511006.7 654706.1 312399.9 221969.6 414497.5 396238.5 0 525411.8 409646.5 580059.6 366769.7 474714.4 312212.9 299719.7 385853.4 0 0 0 513787.7 509.0046_213.1 - - - - - 509.0046 213.1 4 509.0986_43 0 0 0 0 317041.5 276728.6 29344.6 141324.8 464520.2 310723.6 345112.2 704151.3 95133.4 488228.1 450278.6 161983.2 429081.3 535020.2 312002 143685.8 122017.4 382465.1 0 549047.7 1175.6 0 0 0 563600 539103.8 503709.2 59738.7 116169.9 115122 1356675.3 169283.1 762631.7 89109.2 874622 267648.9 182421.2 744783.9 84066.1 318130.2 0 165308.3 555822.2 766756.9 0 0 0 0 0 0 345180.6 0 670953.1 466412.1 300923.9 0 739680.7 0 0 241304.4 701268.4 464346.9 248881.7 25038.1 188704 113513.3 0 0 304726.4 0 0 0 165616.8 632023.3 77686.2 0 953854.2 0 445484.4 0 346462.2 389783.1 39554.2 430111.6 0 0 346277.9 577966.2 0 0 0 93090.8 0 0 0 0 0 0 0 312620.2 681130.9 650218.5 492427 81731.9 237357.2 225871.8 65257.9 559950.3 57194.4 213043.7 1211062.1 0 501405.1 354126.6 0 29442.5 119933.8 587765.6 412354.8 0 110994.3 62113.6 733762.9 384278.2 715688.1 282419.3 154129.3 382695.5 643169.8 734178 343357.9 0 165654 0 101031.4 92307.6 705193.9 50669 95078.8 447156.8 717279.8 73979 0 0 0 0 0 0 0 204063.7 711659.7 19324.6 356215.9 759562.2 0 236501.3 240400.5 191397.1 0 96254.4 102727 1014101.8 122894.3 808370.1 366658.9 298665.1 119061.9 67974.2 160185.6 0 0 721637.9 0 0 224994.9 662579.3 232824.7 489332.9 643377.6 752830 326544.4 776669.3 108683.9 297094 124245.3 413843.3 177886.5 595724.9 0 425582.7 134643.8 452775 0 0 0 0 0 0 0 484010.9 560017.7 0 175383.1 0 230204.1 1324799.6 259036.8 0 0 254926.6 602323.7 206292.9 223428.1 212236.4 0 504537.3 404862.8 148113.6 0 0 198340.9 209864.9 394697.6 199187.2 0 186554.2 252712.9 0 259143 157613.5 0 245214 0 412508.7 1265512.1 0 146370.3 274159.5 373380.5 0 0 0 0 509.0986_43 C08107 Cefuroxime axetil;Cefuroxime 1-acetoxyethyl ester M-H Unique NA 509.0986 43 3 509.2101_101.1 0 0 0 0 52159.5 68650.5 0 0 360382.2 100050.7 0 217070.2 54005 69122.5 0 0 87328.3 78939.6 0 50990.7 49640 0 0 93250.1 0 0 0 0 0 96515.1 0 0 0 0 0 0 163947.9 0 0 67445.4 367823.9 293187.9 0 65761.6 162308.6 95757.7 0 0 0 0 0 0 0 0 0 0 122709.8 142659.7 0 0 44089.2 0 0 0 0 0 0 0 58039.9 0 0 0 0 0 0 0 0 109753.4 128991.8 0 108834.1 0 67191.3 0 104960.1 0 74623.5 0 77337.2 0 398608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196238.6 0 132792.1 56254.1 0 16067.8 0 118525.1 93676.2 142949.6 228722.6 0 0 0 0 90575 0 46980.3 0 0 33673 0 251614.6 0 0 204402.2 42587.3 0 201059.4 0 0 0 0 110886.9 179174.2 59966.5 38695.4 152538.9 0 0 0 0 0 0 0 92559.2 74409.7 0 0 0 143363.3 0 0 136022.8 79060.3 0 0 212341.9 0 0 196090.8 0 0 0 0 66573.8 0 0 72309.1 38975.1 0 89906.9 133683 0 0 295607.6 0 0 0 0 0 0 0 68404.8 0 289597.4 0 86469.3 110712.3 0 0 0 0 0 0 183167.4 0 70866.4 0 100511.5 24321 63319.7 73962.8 0 125199.6 328250.6 181003.7 0 0 0 187297.5 0 0 0 143717.4 0 0 0 36038.5 0 0 0 174049.2 283564.2 83619.6 0 0 0 0 0 98625.4 0 3448.2 0 0 20542.2 0 0 0 0 509.2101_101.1 C15623 GW 409544;GW 9544 M-H Unique NA 509.2101 101.1 3 509.2653_59.3 0 9242.5 0 0 0 0 408696.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624932.9 262094.2 96306.1 0 0 0 68645.5 0 0 0 0 0 0 0 0 0 0 885197.6 0 122456.3 0 0 0 0 0 0 0 0 91228.6 301293.2 215204.1 0 0 0 0 0 0 250618.1 0 57039.5 363421.7 0 294490.2 0 200997.5 0 50029.7 0 0 144423.6 0 19293.5 0 137805.1 0 484771 0 0 0 0 630488 0 0 0 0 0 362489.4 0 0 999202.7 0 0 0 0 0 0 0 68103 0 134175.3 0 0 0 0 282708.1 0 0 0 0 0 733760.4 0 0 0 0 0 600928.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497185.3 0 246051.8 207086.2 0 0 0 156618.5 0 20572.5 0 0 0 0 0 0 246059 0 0 1355774.3 0 456794.1 74033.4 0 127322 0 0 0 0 0 0 0 0 0 0 293643.3 232918.8 0 0 0 93709.4 0 0 0 0 0 0 0 0 0 0 261733 77612.2 0 0 0 83303.4 0 57508.8 907691.3 0 0 0 0 0 0 0 0 0 317880 0 0 0 0 0 0 225571.7 0 0 0 0 0 0 0 0 0 0 0 0 154243.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204461.1 0 0 0 0 391346.9 0 509.2653_59.3 C03010 N3-Acetyltobramycin M_[-0] Unique NA 509.2653 59.3 2 509.275_43.7 1005393.6 751371.5 820089.6 1081329.4 1266535.9 2858390.8 1679135.2 1497888.9 4873390.6 1910841.4 604209.9 1981981.2 1293141.8 1658816.6 673629 902617.4 1011347.7 1628687.5 599633.1 1726507.7 803149.9 1142191.3 1493047.6 1791108.3 671493.6 787766 1179550.2 333727.7 1144424.6 724064.6 952923.2 1271501.4 1106209 788539.9 2626564.9 1201325 1472823.2 543120 2206670.4 1724984.3 3779505.5 2053789 664127.5 1470422.9 1890411.1 3042769.5 694265.2 1326681.4 742996.1 834539.2 816677.2 783901.6 213270.8 0 2091283.2 35793.5 2257552.4 2409650.7 1006441.6 1729265.6 778233.4 1226021.7 99130.9 2252060 415754.3 3201139.2 2191350 2564479.1 1108162.9 907237.3 652138.2 562646 1485412.4 1866453.3 0 1219633.9 1176269.7 1942466.3 976674.3 510876 1292134.6 625465.2 2466391.6 0 1322332.9 2009540.7 1169244 2607598.8 1244434.5 620906.6 2658981.8 1188418.9 2082396.3 2237771.6 0 1186733.5 1038563.3 0 482256.5 2390707 921103.6 1188812.6 291961.4 1334621.6 987365.7 1234018 292387.6 1109539.1 1237277.1 1496498.2 2153979.9 1402809.9 1948658 981603.4 1469129.4 3178249.7 1611070.1 147061.3 1852611.9 568650.6 1182257.6 190644.7 2177491.7 0 1531964.2 307073.5 1132665.3 1559430.3 1073756.2 1544123.7 3227520.9 1788962.3 1880978.8 1978422.3 3091331.1 2435967 164410.3 0 1268714.3 1021102.2 1462801.5 3440985.7 137505.3 1502774.4 1761545.5 623124.5 1391662.4 1681785.3 669714 1039868.6 791753.4 840200.7 3807976.3 1230938.8 1099688.5 2028378.5 668347.6 1326065.3 1111810.2 533819.1 1303448.4 1368931.8 3533900.6 0 1514372.1 2124021.5 457206.4 1222785.7 741643.2 1052544 0 1518993.6 1665801.8 940819.8 903698.5 1086737.7 3939160.7 929146.8 1413690 838699.9 481571.8 1239773.7 1306505.8 960734.6 1175007 987134.6 1200190.9 1610969.4 1411942.5 2058272.7 1305077.8 861093.5 4628857.3 949588.1 1183405.5 1014781.9 1385005.5 1268832.4 1115839.6 464057.2 0 300651.6 990382.2 1119340 1126656.1 1311795.6 4303788 1440526.9 1394379.9 854121.8 2679446.3 2335474.4 2104859.9 333993.9 607986.6 912089.9 1006690.1 2970888.5 1495101.9 935922.2 751702.9 1891147.9 372805 711823 411774.5 1539760.6 1223173.1 852374.8 1018829 2206862.7 2689378.9 2055051.2 1961848.3 891026.3 0 775103.3 2000488.8 1891704.3 0 1697533 2966021.3 391968.9 1098552 1202029 698104.3 1390557.7 1345946.8 509.275_43.7 - - - - - 509.275 43.7 4 509.2789_174.8 72432.8 82607.9 46709.4 118489.3 130700.1 118629.5 99462.9 121313.9 149463.8 142729.2 181843.8 99749.6 71911.8 94680.2 85395.9 91720.2 88936 125766.7 87204.4 150059.9 17218.7 144243.6 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631696.3 1041732.8 448271.2 4857349.8 4730259.2 0 36109.9 747587.9 105838 6255315.6 0 1782369 1108691 1180916.9 459020.6 0 1367807.4 897501.7 257164.5 2906262.9 2507101.9 589197.1 0 478092.3 506654.3 0 4854927.9 1715006.2 687896.5 0 0 169265.3 0 485605.8 1949230.2 0 741376.8 0 0 68370.3 1112246.5 557240.3 582003.4 66144.3 0 208347.9 0 0 0 4810828.4 0 1052454.6 128367.5 95930.7 2476372.4 1379763.9 0 0 4405972.8 0 4098631.2 3186787.8 2746410.5 0 0 506486.4 0 0 98392 0 0 5575236.5 0 3150465.3 0 542082.5 4587993.2 326574.4 1004200.1 1554518.7 0 0 0 0 628110.8 0 0 9631.7 2646570.4 2275767.8 0 1011239.1 966443 0 0 0 0 817876.2 1682214.8 0 0 1626322.6 0 0 2382821.2 0 2246936.2 360129.3 0 1088456.6 464685.9 5726503.4 14105.3 0 0 5319753.8 1399180.8 0 0 1306677.1 0 0 2299123.4 3371677.5 0 3195656.9 0 0 834918.8 0 1080733.2 0 486654.7 1888919.3 748956.9 0 2116568 1606240.6 0 1212331.6 0 0 509.4474_232.1 - - - - - 509.4474 232.1 4 509.621_25.3 0 5220035.5 499910.7 1247531.6 1000211 1815254.4 1440692.3 1888742.2 1835184.5 928552.5 1485981.5 2693814.8 0 2270209.2 1780069.1 2187987 1750914 2324326.1 2925319.7 1760017.8 2686267.6 0 1554356.4 1398112.3 1965765 964548.6 1052761.7 2280585.2 2550647.4 1810710.2 1533601 1621726.9 2806696.4 1667461.2 0 2031961.9 4907397.1 2295594.9 1841103 1624493.7 1267328.5 1505271.5 1409806.8 1673081.5 0 309471.6 2593125.3 1807063.4 1177579.9 1227898.1 5441585.6 240707.5 510110.4 0 3235027.8 4681445.4 2017058.5 644207.5 883576.1 1312996.1 1950158.5 2791577.3 1183927.2 3076593.9 1626301.8 2406122.7 2353473.9 1541120.8 2166200.3 2025884.8 2434659.2 2517033.2 3326937.4 2760161.2 619737.4 874398 2706329.3 1100256.1 1526721.7 1358153.3 1315574.7 2001525.5 1474952.8 1594816.1 1830543.4 1981058.7 1292740.3 1505481 2178280.7 4159490.5 1574075.5 1864699 2273168.2 2412695.7 2250883.6 711091.9 4587034.6 0 884329.4 1735738.1 4715943.8 0 0 1984993.8 1962798.1 1350538.1 1676730.5 1257106.7 1136446.9 907622.2 1039474.4 2492931.7 654457.7 3088428.2 3821806.1 2639656.1 1588642.8 788847.4 4844800.1 1171188.5 1441579.3 1263027.1 1913872.6 1190038.1 1855877.3 3228398.7 2623049.3 1105496.3 0 4318479.5 2533567.2 1352852.7 3378447.3 1147429.2 1469504.6 1480987.1 1289844.6 0 2301943.3 1343136.5 3584189.7 1051304.6 1301470.4 1288185.6 2375956.6 2035116.2 3882750.4 1194719.4 2509463.1 456708.7 1626792.7 836246.7 0 1792941.8 0 3351559.5 1569491.3 3841880.2 5540623.8 1033888.6 1235428.5 3180471.8 1966214.4 927648.4 1822444.8 1921244.8 2260356.2 1755656.2 2077417.2 1027617.6 662520.8 2404480 1292967.5 1573726.8 1018369.1 3364108.7 1284474.9 878129.8 1600128 4646974.5 744175.6 1782161.8 2223498.3 1985784.5 1157883.7 1062995.5 1463794.7 2383820.3 1727893.5 1909138 1690128.6 2920600.7 3388868.6 3280535.2 1919507.7 2730943.9 2409844.1 1311454 1278121 3754962.5 948738.6 1724428.4 2257741.3 1136872.8 1312711.4 3370108.3 1108820.7 1840581.4 3410769.1 1386829.5 1864487 1677643.2 2596388.2 892189 914577.5 0 2097726.1 1363699 892695.8 1949865.9 1233310.6 1073757.9 1641071.5 922572.6 1515038 1106012.3 1458983.6 0 2902103.8 4152749 930895.6 1116151.3 885484.8 2144637.1 0 2655003.6 1648650.1 2511661 3157199.1 1457423.6 4051575.9 1876634 1398666 0 4021758.1 4954544.9 1036986.9 509.621_25.3 - - - - - 509.621 25.3 4 509.8331_141.6 81711.1 0 110145 0 60835.3 77906.5 76300.6 87329.6 101017.2 65499.3 77420 96957.6 88075.6 57020.3 80820.8 76787.2 90544.2 62848 64000.2 82869.1 63974.2 86762.9 80040.4 84124.6 55820.7 94686.5 0 70514.8 112358.8 72626.3 75759.5 82924 89221.1 80500.2 146746.8 55952.9 85360.8 89549.4 78469.2 64713.9 65236.9 53347.9 101433.9 106125.4 117154.4 62707.3 78515.6 79144.7 689354.3 0 0 0 0 0 76277.5 83385.6 116024.6 44680.4 251231.5 124475.5 13170.5 0 39519.9 102718.6 96628 42385.6 46004.7 74670.7 48614.1 125716.2 0 0 66735.9 141632.3 0 0 303934.8 214842.9 59476.3 47073.1 74043.7 87736.4 52895.4 99374.2 68800.4 94617.1 110388.7 64692.2 37238 239262.4 58083.2 138109.7 105295.5 51472.7 134291 74592.3 119014.8 0 33532.4 0 0 0 0 5155.4 273924.5 56597.6 32051.7 14295 103609.6 64773.3 27228.5 57522.9 87995 76681.1 59100.4 26891.9 34279.5 79734.3 92004.7 19268.2 79828 56922.1 122355.8 0 68985.9 77022.9 99494.2 308163.9 188560.4 60055.3 59172 54710.1 48152.1 73184.2 129500.1 97884.3 194870.8 396720.5 34417.9 149306.4 122666.4 23247.3 46777.9 108457.1 49174.8 49410.9 0 0 0 0 0 85699.2 129500.4 116117.6 150847 122186.5 93885.5 49095.8 50673.4 67524.4 24614.7 4679.8 104961.8 127948.5 180703.2 468454 86828.1 29268.2 112981.5 8155.3 62412.8 60461.4 33739.7 46746.9 0 52410.5 61753 0 181465.4 88721.3 84554 235326.4 68597.3 0 58145.7 143463.2 191097.8 155997.5 46176.7 7298.6 95686.7 122152.5 55477.6 40194.4 141569.7 185281 0 0 0 0 21741.5 0 75583.5 86698 101493.2 72915.9 39736.7 112078 123518.3 52288.4 137797.2 55092.3 68566.3 100928.1 42404.3 0 78101.7 82223.8 95705.1 71441.1 97824.2 0 29410.9 0 101140.8 81389.6 193645.9 64641.8 78448.5 149984.6 62731.3 76198.1 72799.3 56827.1 609705.4 71700.5 107645.8 70607.1 0 102848.7 63939.4 95761.3 50330.2 0 0 0 0 509.8331_141.6 - - - - - 509.8331 141.6 4 510.253_38.3 2661052.6 1974365.3 1702648.6 1721702.6 3586289.5 4337496.6 1824519.2 2128846.2 3933207.8 3587604.3 2162818.1 5958661.2 2996876.4 1909933.6 4261188 3537133 4638631.1 3637569.3 11879021.6 2284099 3067388.5 3348038.2 2004867.8 4591877.4 3026709.7 1898778.1 2232827 10842920 3115036.4 2125279.8 5327937.3 2274269.5 2844805.7 2748493.8 1600648.9 2658683.9 4526829.4 2992587.6 2231355.5 3692104.7 3471176.1 6394434 3679991.9 1974167.5 2932110.5 4947853 2823742.4 1734617 1506216 2457028.7 1783781.4 1394522.7 895046 1353299.9 2508226.2 2065934.6 2724983.6 2941290.5 1391104.8 7198842.7 3455182.5 5713587.1 1626086.1 2695544.1 4013265.7 4269903.1 3764896.9 3337029.5 928163.2 4125855.9 4867537.1 2214313 3167206.2 3365798.2 1703834.2 1944291.2 1992002.3 3438951.2 7464390.1 2078809.9 6921107.5 2439542.5 5808023.5 2549452.7 1409044.4 3489726.5 1206323.8 4980430 7821345.6 3191519.5 4920553.6 7266885.1 3771989.2 3114778.3 2440235.4 7667790.4 2059105.9 1002080.9 1209401 1586844 729433.7 583798.3 1461635.8 2611805 1848851.3 2389800.6 4033447.4 2596760.9 3042508.6 6126466.9 2058438.6 8490246 2872983.6 4358124.3 2267892.6 315264.7 3095474.1 4358385.6 2784039.7 3727051.5 5534960.1 3738034.9 2071296 2070824.6 4255067.5 2449881.2 6782362 1690654 2028815.8 4141251.1 1407563.6 2585191.7 3977336.4 9367633.3 1251566.8 3292837.5 4376243.1 0 2699712.9 3417732.7 4979234.5 1606591.9 5145089.6 2844448.1 6021217.4 3600723.6 3597258.5 2172019.5 2168915.5 1837410.2 3018978.1 965115.8 5522668.1 6368749.5 2893362.9 5158967.5 1509697.8 3907500 4079952.3 1133689.4 3150617.7 3539837.5 3509328.1 2214547.4 10098430.9 2452823.1 1583745.7 462059.2 1623106 1876532.6 2398840.4 2622211.2 2963204.2 1108169.8 1134761.9 4122360.4 4550477.1 2055185.8 3919358 2836800.7 2142145.3 1940380 577642.8 3733787 4259884 3536838.7 7858280 2946727.7 3943442.5 5014464.3 3258298.6 3107430.3 5005494.2 5246115.4 7815298.6 3052848.4 3333907 3799337.3 1256610.6 101493.5 630957.6 339667.9 3571819.7 5383481 4607196.4 4473552.7 5495303.8 3911181.4 4025286.4 1646611.4 3197866.3 3896525.8 5570866.1 2676212.3 3623789.8 4144749 4106385.5 8527006.5 423632.7 4387147.7 4542372.1 4024169.7 1259621.6 1198140.4 4944742.3 4688898 2254610.2 4111785 1453237 2440787.9 8211709.9 2438265.8 1204458.4 697012.6 0 3692283 4764896.7 5042675 1659967.6 3952283.4 2346200.3 3305749.1 5021747.2 2079108.7 1613115.7 939124.6 3886788.5 510.253_38.3 C09248;C09328 Tubulosine;Alangimarckine M+Cl;M+Cl Multiple NA;NA 510.253 38.3 4;4 510.2794_43.8 145285.5 0 0 0 214572.5 456800.2 198267.3 214389.8 1192063.8 76572.9 0 0 172620.8 0 0 0 0 274319.3 0 90120.8 0 0 219123.8 0 0 0 0 0 0 0 0 184019.5 0 0 0 0 380095.8 0 603150.6 110866 812499.4 0 0 150458.6 245106.9 679692.8 0 0 0 0 0 0 0 0 251977.3 0 0 488646.5 0 0 0 0 0 364448.7 0 556800.5 169355.4 331076.8 0 0 0 0 0 0 0 0 0 600838.1 0 0 0 0 0 0 0 511068.8 0 217519.1 187488.5 0 264904 0 350350.8 287144 0 0 0 0 0 864141.5 0 0 0 254347.4 0 0 49701.4 118419.3 0 268380.5 470567.6 215179 365861 0 0 531335.2 234114.5 0 183942.4 0 110310.2 0 361567.8 0 0 0 369609.8 244103.6 0 175626.6 757120.5 0 171504.2 0 133862.7 192502.2 0 0 0 0 0 557035.2 16579.4 1272374.7 0 0 0 0 0 0 0 0 787208.9 0 0 207660.9 118811.6 168028.3 452071.4 0 0 140014.2 959023.8 0 174894.7 238226.2 0 0 74199.9 155548.8 0 138838.6 0 0 0 0 966315.5 0 276126.7 0 0 0 189597.4 0 0 0 0 178293 235801.3 0 0 0 927527 0 97883.9 0 0 0 0 0 0 0 0 0 0 0 1065335.7 0 241064.1 0 0 0 0 0 50596.5 0 82093.9 581599.1 0 0 0 308521.7 0 0 0 0 0 0 83183.1 426128.1 467784.8 0 332633.8 43549.4 0 0 0 348979.7 0 0 624852.8 144726 0 0 0 0 92708.3 510.2794_43.8 C12786;C15687 Dinoprost tromethamine;Borrelidin M+Cl;M+Na-2H Multiple InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N;NA 510.2794 43.8 4;4 510.2869_180.7 1219822.6 934936.1 921700.6 1002734.5 1573087.8 1312348.4 1349760.6 2048922.7 1318468 2246039.7 2041775.4 942986.8 874569.7 906680.3 1384702 890481.7 1207677 1905906.8 2393347.6 1408464.8 1186006.4 1450722.1 1174402.2 1297477.8 1211029.1 448618.8 1002873.8 2104392.7 1363048 1392069.5 889682.8 2032970.8 1556491.4 1062025.7 1036247.9 1404488.5 1632188.1 1330685.7 1190646 1359375.1 1150243.3 1163820.9 1398740.9 1485680.8 1820937.4 1695725.1 993776.3 970510.5 574908.6 813232 587424.8 894313.9 1069453 1097855.6 1660936.4 2039084.7 1520943.4 1584428 1109717.6 1100498.8 1847744.2 2184689.5 1849447.3 1089504.9 2276935.5 1358255.9 1414860.2 1042413.8 939183.5 1055084.8 2545041.4 1111969.5 907782.8 870270.4 1125038.2 707488.1 899206 945730.5 1663900.2 947398.3 1038306.6 1165936.7 1046600.1 1183693.9 1138916.1 1350877.8 1112144.5 988561.2 1631673.8 960680.3 2213061.5 953828.5 1647397.9 1026657 984822.5 1935525.5 1308096 871985.7 866610.2 1359062.4 1204283 963861 529009.8 1036817.7 1462150 1415754.6 1533903 1285270.8 1272642.2 1237159.8 756957.9 2529119 1027501.2 1075374.7 1829374.1 708671.3 1361611.9 1293408.9 1276197.6 1031619.6 1988821.3 1367655.2 1095742.2 1008470.8 1574395.4 1699929.4 1308774.3 1083287.4 762814.3 1043861.4 1110020.5 1788729.8 1415070.8 2957829.3 797045.1 1319723.2 1130617.5 0 1357708.7 1322056.9 1076120.2 1239978.2 1689179.8 1160582.1 1452286.9 1531726.7 0 1311417.8 896789.8 1256476.1 1180410 890524.1 1267769.8 876158.2 1226823.7 984131.4 1015406.3 1629756 1310249.7 1366515.4 1519345.5 1350242.6 1311086 1041991.2 2071516.4 2742288.3 1004912.2 955724.8 1722261.5 1274407 881080.1 1263924.6 1083798.4 747027.6 927797.7 1427935.7 1307969.7 1680156.6 1647954.6 1026981 2031139.3 1275272.1 1065357.5 1347564.7 1561574.8 1487213 2442426.7 1120434.9 1193292.3 599885 1366497.2 1119935.1 1616982.2 430889.1 1733011.6 854385.4 1106630.3 1132035.4 1048857.2 976947.8 864029.1 594305.2 1385472.2 1091640.6 1538514.3 1724336.8 1233630 1181608.6 1486737.3 1174620.7 792206.9 1173589 1273398.7 1698487.5 1341081.9 734876.1 2391193.7 1331333.9 691682.3 1402021.2 1186465.5 1308468.9 1001330.7 914655.9 1091272.2 2069895.9 960180.4 1453152.9 1211094.4 928870.1 1455635.2 0 1212841.2 1127446.6 0 1043833 1330807.6 2329570.9 1769708.3 773305.4 1941200.7 2054465.5 1304706.8 942623 868447.4 1263474.8 1711647.3 510.2869_180.7 C12786;C15687 Dinoprost tromethamine;Borrelidin M+Cl;M+Na-2H Multiple InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N;NA 510.2869 180.7 4;4 510.3195_160.6 61065.4 106550.6 64839.7 141852.8 71384.2 0 82875.9 325782.4 574573.9 213672.4 147990.6 84248.1 104042.7 94961.2 86642.2 460598.1 364755.5 151676.2 583516.7 116848.6 106602.1 100478.6 79735.5 280769 203114.4 699661 164780.2 130968.5 87869.7 537047.8 682033.8 378111.3 228421.1 89767.1 509406.7 183601.6 424464 158163.3 151959.3 0 0 0 64927.1 12065.3 520666.5 0 93451.9 0 463945.6 64981.4 0 0 43800.2 118092 128920.8 139389.9 0 64373.5 39215.6 0 535842 0 0 904031.8 252128.4 108788.3 327185.3 0 0 146284.2 81642.5 284453.6 0 402437.9 82424.7 570666.8 155059.6 92535.3 170810.3 65234.1 464032.5 60504.5 0 0 0 292411.2 155478 0 0 0 0 230685.9 291970.8 200061.6 0 314745.6 0 180435.3 555315.6 74064.3 164731.8 110400.6 334343 170384.9 0 0 81605.1 143725.3 0 125946.3 0 138228.4 0 0 150085.7 203405.4 244847.6 97356.6 177995.6 0 0 1037324 251919.9 0 167037.5 162532 742468.1 177218.4 200094.8 137803.7 185257.2 0 233685.6 0 0 170528.8 188434.7 0 125426.9 158713.1 692090.5 138177.7 172752 184702.8 186379.2 191048.6 0 0 138053.9 0 0 132567.5 82903.3 190281.5 0 188009 0 87005.1 0 348827.1 207691.3 121505.7 58799.2 14281.1 500880.1 596496 0 118482.3 31344.6 107081.1 0 85738.3 113969.5 155980 0 0 511.2 517864.3 357808.4 300964.9 0 853843.6 98287 101113.5 0 154670.7 0 189686.5 258239.4 134396.4 0 0 358668.5 228910.9 229148.1 559766.4 273249.6 320053.6 163711.1 186501.1 237828.9 669068.3 111461.9 0 157432.9 128328.8 99446.3 159571.9 0 0 93099.2 291767.1 0 50007.7 810201.7 190412.5 0 108613.7 211458.8 200150.1 0 0 156187.8 111952.7 0 0 213885.9 178906.6 0 111360.5 148901.8 0 173289.2 218525.9 0 192260.6 0 375482.4 114119.3 0 755322.1 123455.7 0 160694.7 229941.5 0 296390.8 510.3195_160.6 - - - - - 510.3195 160.6 4 510.3338_213 1539134.8 567384 879686.6 829701.5 236125.4 419595.7 497968.6 599946.1 2004968.3 479656.4 1467516.4 489793.7 615221 2169860.9 1347587.4 736763 773571.4 160122.2 795321 1216471.8 668876.8 899908.7 847777.5 1076450.3 1168671.4 1116751.7 993634.2 514406 1256732.8 1809418.6 715440.6 813013.9 653359.3 754478.1 2438645.3 624159 704017.9 1031120.4 1361458.8 570695.2 2151274.4 741691.8 1317650.4 949068.6 548195.5 1181800.3 1085491 1346001.8 1193328.9 704672.1 647994.2 523958.2 872801.8 1579932.2 401216 1752522.3 903161.5 938194 1069118.1 467873.7 525499.8 0 1579420.4 333490 415392.5 2972208.5 1238776.3 697100.3 1234579.9 693859.8 1312690.7 1000101.6 616718.9 1121256.6 1123990.4 1134853.3 852412.5 815844.5 742526.7 569600.8 1280890.1 1258153.3 1915169.7 823589 435605.6 1598147 905308.9 1366094.1 778762.2 839260.6 1023838.3 429704 852885.5 898450.5 243026.1 859251.8 404880.7 1020585.2 848593.8 675103.9 805220.9 1008717.7 904253.9 383953.6 624757.3 665234.9 528314.4 483070.4 1697807.4 721550.5 484833.8 901205.7 468879.7 0 949863.7 787840.7 1125927.4 759791.2 571861.9 980035.2 1042669 639767.7 490064.9 1239188.4 2110587.1 1630181.2 952277.3 494396.7 1580578.3 622973.7 1553830.4 1033294.5 1554117.9 1008342.3 1238061.8 1056139.5 779218.7 335308.6 642370.4 2674979.8 591519.5 1078134.3 937596.5 1244044.5 876364.3 1206316 0 810205.1 339649.5 557531.5 712576.5 894640.7 159874 0 751062.7 1121745.2 533349.7 2740600 1713841.1 1080877.2 1069498.4 665023.4 970540.6 1192819.1 696999.7 1365762.8 731639.9 835191.2 640835.2 473553.8 906301.8 1149517.1 0 1299290.3 1589658.5 1121002.5 893358.8 978167.9 2470716.7 956154.1 710447.2 959698.1 708032.2 784200.4 0 620165.5 763075 644539.5 531203.8 1042798.7 571543.6 703541.9 572687 0 237326 1032011.3 1636270.2 993870.3 669851.2 557826.9 1105677.9 1193292.4 1428405.5 505565.4 520147.7 1219043.4 433539.9 912017.9 1411550 409277.2 1803301.2 1718255.8 253639.4 687346.4 743287.2 698173.7 2044166.9 1086106.3 1169343.4 633560.3 847596.6 506851.8 933222.4 949850.8 1223545.5 0 765985.9 738544.9 1476343.5 652059.6 1008473.8 1047347.5 1667011.8 1731590.1 105968.3 697980 1008310.4 525242.7 705010.7 1893607.1 1061600.4 636514.1 612758 983366 803372.5 801054.9 482664.3 510.3338_213 - - - - - 510.3338 213 4 510.3881_221.5 0 0 0 0 0 2479053.5 809393.2 590378.9 1265489.7 1526731.8 0 804310.5 0 0 801566.4 0 0 360408.9 879813.5 0 260959 936298.8 806125.5 0 0 0 0 0 989189.5 0 0 539395.1 429788.8 0 0 0 0 292312.5 566775.3 0 0 0 747290.1 0 931424.3 2186771.7 0 0 0 0 0 0 0 0 0 0 0 0 746171.6 0 0 0 0 0 0 533068.8 1483677.7 262728.5 0 0 0 0 0 0 0 0 0 645107 980009.2 457534.5 0 567837 0 0 0 1241041.3 0 0 456447.8 0 0 0 0 0 0 0 1711945 0 0 0 0 0 0 759999.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398250.7 0 0 0 523175.9 1783921.1 0 0 0 0 0 0 1247887.1 0 0 0 0 0 0 0 0 0 0 0 0 485261.2 0 0 582518.8 0 0 0 0 0 0 0 0 0 0 0 908875 0 0 0 0 0 0 0 0 0 0 0 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26672329.9 30366119 29160589.5 31715044.2 19044496.6 29537287 19083634.8 27887348.9 9642339.3 5719969 6766108 4850468.5 12561735.8 12627857.2 29241147.9 25457618.8 28212774.1 23428825.7 21630381 23731268.2 28638564.6 29895812.9 31173579.8 28597107.8 26720569 23970876.7 29800784.3 23899408.6 21350035.9 29662678 30742734.6 24671472.2 27352944.8 24109471.8 10750305.4 12176233.3 26630144.5 27675130.2 25588809.7 16691165.8 24736014.5 26893799.7 31286450.5 18542807.9 33019897.8 31523334.7 2466462.1 31840632 30199975.8 28416554 30773269.7 30851561 28741982.8 28975142.9 30679052.9 14264422.6 15957459.6 6379904.4 25126813.8 510.8814_25.3 - - - - - 510.8814 25.3 4 510.9494_25.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16121457.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6086884.7 9498599.7 0 0 0 0 7347401.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11377932.9 15940923.8 0 11569959.1 0 0 8220828.8 23949298 13048913.4 16021451.9 1701326.6 28533798.8 0 28838226.5 20830281.1 10767458.6 0 0 0 0 0 0 0 0 0 0 8921526.8 27965902.2 26543791.9 0 0 0 0 7609659.8 0 0 0 0 0 8375786.1 0 0 0 0 0 0 0 0 0 0 0 0 11604606.9 0 0 0 0 0 20501560.3 0 0 0 0 24045295.2 25756830.5 0 0 0 0 0 0 0 0 0 0 25890877.3 0 16782900.9 0 0 23814670.5 0 0 30106887.7 0 0 17232046.2 0 0 0 9943452.8 1746793 0 0 0 17085539.4 0 0 21791914.5 0 1755434.7 0 0 12504220 0 3753849.9 19659724.3 0 0 0 13208843.3 0 0 0 0 0 0 10414467.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16602322.9 0 31738035.4 0 7957892.6 0 8493002.7 11739694.4 17080027.6 7726932.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510.9494_25.3 C08075;C12491 Oxiconazole nitrate;Pyrrolnitrin M+Na-2H;2M-H Multiple InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N;NA 510.9494 25.3 4;4 510.9505_76.7 0 0 0 0 89742.8 0 0 54017.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70222.5 37203.3 0 0 113754.8 115745.8 95217.2 0 0 0 0 0 0 0 0 144334.1 0 75209.5 76711.2 0 9467.1 0 124404.1 0 80509.4 92184.7 86502.1 40499 0 0 0 24066.4 0 0 72271.5 0 0 0 99951.4 114233.6 15496.3 0 0 0 104520.8 0 87040.5 0 87814.5 0 89052.1 0 0 0 0 85597.8 135238.2 166124.3 0 0 0 0 0 0 47083.9 0 0 173432 79071.9 63343.2 0 42969.9 0 87314.3 34316.9 0 0 0 102312.9 0 72566.5 0 0 0 0 0 0 0 0 99995.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90419.6 0 0 0 0 0 0 0 0 0 0 0 0 51909.5 0 0 0 0 0 0 0 65374.1 56236.2 0 389419.6 0 59949.4 76038.2 0 57038.5 0 0 0 66263.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65672.7 55404.7 55280.5 134856.1 69436.8 0 209464.9 114575.4 96435.7 33488.6 0 0 17182.5 50011.3 74005.5 110143.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139651.4 163180.1 116873.8 0 0 0 0 0 0 0 510.9505_76.7 C08075;C12491 Oxiconazole nitrate;Pyrrolnitrin M+Na-2H;2M-H Multiple InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N;NA 510.9505 76.7 4;4 510.985_195.8 0 265797.5 0 0 324614.5 0 0 345854.7 0 0 0 177455.9 0 413448.1 0 0 40940.2 0 0 208320.1 0 0 359927.6 0 234612.9 348272.9 48837.7 0 0 0 25655.5 135016.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144421.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234575.7 0 0 0 58003.2 0 0 0 0 0 0 0 0 155719.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245479.8 177022.7 0 0 533687.1 0 0 0 124830.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439516.1 0 92663.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135173.8 210138 163655.8 124040.8 204604.7 482331.6 183113.1 204313.7 200410 0 263287.7 145180.6 187833.5 207670.7 154614.5 197008.7 187537.6 213783.5 192420 180228.3 0 0 157258.1 0 614565.2 140583.2 142487.1 608234.9 412081.3 272018.8 149577.2 124221.2 0 187847.5 94837.1 182252.4 215643.6 188738.2 206087.6 162728.3 137100.5 0 0 0 0 510.985_195.8 C08098 Cefazolin sodium;Cefazolin sodium salt M+Cl Unique NA 510.985 195.8 4 511.1142_47.6 62863.5 0 0 0 635538.8 153681.7 99435.4 209021.1 795412.2 687219.3 221790.1 631692.8 121890 751348.1 164844.4 763831.3 824972.1 716762.3 1532123.5 472480.5 697968.2 367459.6 60045.7 689210.7 60159.7 0 0 1136782 206304.2 198944.5 898604.9 228953.3 0 543610.5 1547466.1 0 841765.1 47944.6 1001913.7 0 204564.3 377911.7 0 350362.8 592138.2 205717.7 687003.8 922288 0 0 0 0 0 0 439048.6 393406.1 296794.2 386005.5 289828.5 219783.9 888114.5 153774.3 0 473032.6 965359.2 478905.3 298393.8 0 445894.2 128017.4 285463.4 0 300572.8 445446.2 0 0 259334.2 412775.2 370172.5 153606.3 1692068.1 320226.3 0 229781.1 1234204.5 392785.9 1174938.8 0 250768.7 0 875360.8 1379690.4 0 473771.9 416534.8 420502.6 600744.8 0 0 0 0 0 0 237671.6 1345737.7 1413447.3 548534.9 77441.1 0 254468.2 673011.8 569552.9 634427.8 201743.5 968573.8 4373.1 369039.6 0 276693.2 610196.8 556884.1 0 461093.4 0 707785 381829 835438 362845.4 354447.6 208926.5 1340438.2 277200.8 40142.9 810119.9 1467705 65086.4 346877.9 463326.4 557008.4 0 863526.4 155708.5 329936.4 0 866080.3 526172.8 0 0 0 0 0 0 1005541.2 143777.2 309605.9 181407.3 659108.3 1262070.2 808100.3 550799.9 1294800.1 418156.7 422811 317370 283881.3 908781.2 196557.4 355728.3 399242 725531.3 162553.8 434589.5 1300808.1 0 0 263277.3 244099.8 334553 250259.9 379582.2 319236.7 458090.3 64116.7 142188.6 908162.4 547269.3 713654.9 616945.6 200047.6 246333.3 515218.3 363370.6 1878661 858333.5 378284.3 275360.7 0 0 0 0 0 0 0 518295.6 586514.6 0 266833.7 614958.7 312265.7 149124.5 549064.9 322322.1 0 470893.9 321705 144104.8 610223.9 1345355.2 0 300596.5 1253876.4 274939.8 0 0 605831 314000.5 711762.1 50687.8 0 830892.4 1534721.3 0 463858.6 0 0 286786.7 116057.2 319177.6 143592.5 564872.1 0 594264 1030353.5 0 0 0 0 511.1142_47.6 - - - - - 511.1142 47.6 4 511.262_256.2 776838.4 322488 629315.5 489311.4 193109.4 272067.3 0 214029 566618.3 3836914 1282344.8 276614 495255.6 0 284496.7 371395.4 618464.7 1221752.5 1474622.7 1720869.5 4873354.2 526301.6 0 317331.3 822111.8 806665.6 572200.4 625165.5 538112.4 1171303.2 953191.3 454836.1 1783717.6 1252918.8 325453.4 772889.7 984764.3 453769.8 0 1991023.8 0 598964.1 1870295.3 635661.1 1165654.6 0 570654.4 0 0 545829.7 185910.9 341342.5 1136203.1 1583427.6 980050.9 0 1227220.2 1186096.3 0 2307559.1 433743.9 1228557.9 0 0 191184 2192526.4 0 0 433299.5 162018.5 809948.5 1353416 0 0 401133 690121.4 0 0 603846.9 1806503.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1356391.2 1504089.4 908605.5 125966.4 0 0 200927.9 0 0 4032594.4 0 682952.3 365479.3 2115013.1 0 0 0 611317.7 0 0 0 1599100.4 1349057 511627 701057.2 0 1610379.9 502697.5 412964.7 852140.2 1617313.5 595469.7 0 0 0 0 1731218.4 633146.8 575613.6 0 0 0 0 91644.6 847610.1 0 444154 0 0 0 843896 1202113.3 1313711.2 0 0 565685.8 710801.8 0 0 0 0 0 0 0 0 0 0 0 723470.2 0 299364.8 0 0 0 0 0 0 0 377399.5 519932.7 0 2146996.9 0 632166.3 0 0 0 0 1087304.2 1167658 0 0 0 0 479355.1 0 0 0 1701363.5 1925009.8 0 1465742.6 215481.7 0 0 0 300903.9 924999 673443.4 0 0 0 0 0 0 0 0 0 0 0 0 2643594.8 0 281323.8 0 1226216 0 289601.6 0 1026985.4 763605.2 0 0 410666.1 0 2155903.6 525931.2 0 0 0 0 0 657549.4 0 0 0 511019.3 0 0 495657.5 0 0 511.262_256.2 C11301 Sulfoglycolithocholate;Glycolithocholate 3-sulfate;Sulfolithocholylglycine M-H Unique InChIKey=FHXBAFXQVZOILS-JWOIRZCRSA-N 511.262 256.2 3 511.273_69.7 0 0 0 0 109402.7 382841.2 159529.7 0 0 361824.5 162471.3 381243.3 95220 0 379216.6 397810.5 438661.8 268666.3 239666.2 0 0 629345.6 0 0 0 0 0 0 585163.8 0 522511.5 0 942280.1 191676.2 689749.6 187724.2 655721.7 0 445127.8 131710.7 0 926086.5 0 0 0 434531.4 0 0 0 0 0 0 0 0 161411.5 0 0 204995.2 0 61327.2 106531.5 0 0 0 0 247434.5 766035.4 328047.8 0 0 0 0 410334.6 1045907.8 0 0 418888.1 331352 0 0 146066.5 0 854338.9 0 0 749921.6 0 0 187825.2 0 0 807988.9 0 663784.5 0 0 0 0 0 0 0 0 0 0 0 51744.8 0 0 520303.6 0 0 0 99831.8 412902.7 0 382713.4 0 586534 0 0 306255.7 303756.4 467898.8 0 138299.6 0 0 355933 0 976312.4 333725.1 0 189150.8 103336.4 105580.9 0 812578.7 0 0 0 434284.6 485938.9 533233 308266.5 925220.6 0 0 0 0 0 0 0 0 0 0 0 0 981534.1 649284 0 404360.1 268795.2 0 0 0 0 0 0 0 0 0 0 686333.7 0 0 0 0 0 91975 0 0 313923.1 259074.4 0 0 0 0 259865.4 0 0 301093.9 0 761751.9 0 45593.2 0 0 0 0 0 0 0 124073.3 0 549031.9 387258.5 0 431924.6 314098 0 932381.6 0 271728.9 0 0 440006.6 0 264780.9 0 367679.2 0 303717.5 0 0 0 260138.5 340154 0 0 301474.7 409915.8 0 0 0 0 121412.4 0 79048.1 1411832.2 679541.6 0 0 507465.1 0 0 0 0 511.273_69.7 C09143 Pedilstatin;12-O-2Z4E-Octadienoyl-4-deoxyphorbol 13-acetate M-H Unique NA 511.273 69.7 3 511.2907_40.6 2745583 2524475.9 2393142.4 1481837.7 5011432.8 6630984.7 5411657.5 3608390.8 9695586.3 4751658.1 2831394.5 8269037 4048186.9 6487180.2 2214739.6 3110336.8 3964122.1 5782902.3 717294.1 3996476.3 4465158.3 2755579.9 4793419.8 4127245.4 1766263.3 1497759 2075835.3 408426.7 2817894.3 2630870.5 4492465.8 3724070.4 4472926.3 4228485 10252338.1 4019860.3 5646042.6 2029435.1 7064386.5 5037760.5 7692476.1 8149041.5 2456009.9 4063611.4 4669647.2 7948150.4 1904094 4693615.4 1829907.8 2703403.3 2925906 3061376.5 1016670.2 2485461.3 5664822.5 2302654.5 5484868.3 5367712.1 3711257.9 5901726.5 2732431.6 4600690.7 1861341.4 6082080.7 3285877.7 4985401.1 8215181.3 4112475.8 4741273.5 4667110 3551466.5 5909128.3 5673393.2 6015682.2 1477374.2 1711364.5 5867017.8 6147504.1 2885188.2 752627.7 3746733.2 3013469.3 5456981.6 0 3044710.4 8758727.6 2765819.1 5936320.4 6093405.3 4026676.5 10186773.2 3630283.6 8238882.9 5648163.9 1417148.3 3565662.4 3335414.5 1441479.5 1101497.9 2594374.3 3971195 2125356.9 2497781.3 6698452.9 6908752.9 7068844.1 1778014.3 5599829.7 2639524.9 6286678 6294752 3546534.8 6160238.1 4093235.6 4012749 7000710.8 5149242.8 1192366.5 5730090.7 3100642 874419.9 933342.4 9199571 1514818.5 3567302.7 2087946 5715512.7 7956629.2 2672135.4 4942003.5 8743717.9 3046817.5 6807959.5 2919879.6 8606749.4 3384940.3 2394034.8 2465896.5 2481892.4 2482941.7 3471251.6 8572089.4 951220.2 4008362.5 3291880.2 2988640.8 4761077.1 2438265 3576430.8 2873785 2008430.1 1753715.4 8653646.7 2074404.6 3888133.9 6295559 2788948.3 3967472.6 3936219.1 2093188.8 6795150 8350361.8 6092315.8 1272145.8 2376335.8 8358638.9 2086578 3574827.3 1085456.4 2866342.7 1068729.7 5770502.3 6341734.3 1664364.7 1977151.2 1860760 6127652.7 2565607.1 7544553.4 3323865.3 2472520.5 5446631 3797351.3 2791006.1 3738038.8 3142764.5 4769538.6 6394482.7 7647442.4 5632623.4 6798180.5 2813023 10554170.7 4159331.2 4414143.6 3748361.4 4040561.8 3224324.6 2336414.4 3122336.7 1621055.9 1549674.3 2709105.9 1435769.3 3959929.2 3830073.8 7120565.7 5179192.6 3341299.1 4230273.8 7064302.5 10928026.5 5850947.3 2439762 1461900 3434702.4 2828562.4 7811132.7 3979124.7 3247102.8 4963889.3 8386948.5 1966750.1 2565647.7 1451729.9 6682319.3 4444278.3 1639559.1 3001312.7 6468444.4 9178239.8 6162583 2666375.9 2545088.6 0 3025141.6 5343725.8 6681717.5 1881729.9 5268131.5 6898700.6 3174130.3 3838969.3 2530484.9 2484135.3 2947115.6 3529209.7 511.2907_40.6 C11992;C15844;C17615;C17616;C17617;C17618 L-Oleandrosyl-oleandolide;Elaiophylin;Kukoamine A;Kukoamine B;Kukoamine C;Kukoamine D M-H2O-H;M-2H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;InChIKey=IOLDDENZPBFBHV-UHFFFAOYSA-N;InChIKey=IWRAOCFRRTWUDF-UHFFFAOYSA-N;InChIKey=MRBLTJLKQIHRTP-UHFFFAOYSA-N;InChIKey=VZOUDULKCUBJHR-UHFFFAOYSA-N 511.2907 40.6 4;4;4;4;4;4 511.2939_183 120463.8 509339.1 262820.2 239414.6 252315.1 178552.9 114894.5 197707.4 642187 284315.8 375720 433438.3 304751.3 570887.9 214942.1 388156.6 365495.2 495793.6 394108.4 674799.7 965901.9 767030.3 268946.6 950745.9 651123 193729.4 198674.4 576288.8 88805.2 980871 707940.5 208584.6 1057759.9 337439 259752.6 579275.6 672344.5 668198.8 452457 420490.6 251190.1 560050.1 560987.9 318467.7 1071532.4 352256.4 301589.3 377614.6 1148839.4 368348.8 154200.8 178532.5 279256.1 219372.3 420935.5 664786.6 583238.3 313409.8 423834.5 231577.1 149020.8 711458.1 265973.2 727939.9 183166 562616 857513.6 748050.8 143760.8 1078305.2 230333.3 537941.7 793006.5 382490.2 175513 775995.2 149655.9 333516.6 313523.9 716281.3 248141.7 709641.5 1094486.7 129167.4 166453.3 614532.8 85365 147966.6 553363.2 478577.5 503598.4 477778.7 962100.5 631736.1 471408.3 253691.5 889396.9 222328.5 243108.1 338490.9 232561.3 333309 254372.7 655105.4 727584 432664.4 427411.9 620503.2 160390 1134701.9 790700.3 586255.5 234484.9 632522.4 1015118.3 193805.8 775767.9 187015.8 561031.2 732606.9 312038.8 533286.6 413786.3 322326.8 394222.1 92367.6 485044.7 852993.3 225364.8 407532.3 682996.7 568008.3 519004 172270.7 1017507.2 716666.9 187362.4 38252.2 269099.4 104251.1 657952.5 682604.9 266333.5 124015.1 376101.4 104675.2 308614.7 224668.5 250454.4 137788.3 337134.9 177705.8 419932.7 823763.1 77488.9 616734.9 106151.5 161294 180933.4 384760.6 424324.8 1054817.9 399628.1 155267.3 380664.1 796777.7 170563.1 431202.6 550423.9 62886.5 235480.9 625595.9 234684.2 183820 555924.1 518313.6 403858.5 352284.9 235958.2 668602.9 651675.6 797852.3 809024.4 700500.2 637624.6 340832.2 594215 619289.3 433917 575698.6 759631.7 350517.8 795619.1 561261.3 253683.7 205846.8 1349313.6 280032.9 187023.6 631143.6 552466.1 131828.1 154798.3 452285 653782.5 133352.2 626067.8 888024.9 3176.7 204560.2 830873.2 926862.3 961865.8 362171.6 0 233907.8 603548.8 604485.2 363441.4 472217.7 672681 613727.6 164912.8 109770.7 85234.6 451305.9 922368.2 299158.6 446508.5 781978.3 716770.5 366863.6 582833.3 66492.5 0 124569.6 844735 429680.1 784132.2 267294.5 385135.3 173817.4 412602.5 577731 532625 543489.7 365333.7 511.2939_183 C11992;C15844;C17615;C17616;C17617;C17618 L-Oleandrosyl-oleandolide;Elaiophylin;Kukoamine A;Kukoamine B;Kukoamine C;Kukoamine D M-H2O-H;M-2H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;InChIKey=IOLDDENZPBFBHV-UHFFFAOYSA-N;InChIKey=IWRAOCFRRTWUDF-UHFFFAOYSA-N;InChIKey=MRBLTJLKQIHRTP-UHFFFAOYSA-N;InChIKey=VZOUDULKCUBJHR-UHFFFAOYSA-N 511.2939 183 4;4;4;4;4;4 511.3051_193.7 1803101.8 1299630.3 893496.2 920491.6 550407.4 460913.3 596105.5 858200.2 672076.1 630559.5 503662.4 493153.8 651499 557699.1 518548.6 420838.4 629387.6 568852.4 912408.5 0 0 0 795616.7 0 745233.9 1036638.4 929350.8 1277624.1 0 0 0 764580.8 0 452805 1523972.3 664654.5 512634 941390.2 649226.1 641597.2 1124990.7 655420.4 425122.4 0 0 655806.7 418946.7 664918.6 1406543.1 598900.4 793665.5 1184155.1 1155055.8 1285252.5 764091.1 567791.4 562844.6 709230 1061927.9 575125.9 1127025 1045008.5 569375.2 714800.5 934493.1 707442.1 0 0 923800 0 1007937.6 807110.7 429545.9 301370 1085321.8 1175388.9 453350.6 501990.4 1036739.9 363538.1 974501.5 0 0 404186.1 547102.6 650724.7 514602.6 683686.9 798627.2 259130.7 0 591871.6 454969.7 207163.3 457668.5 953851.1 651092.4 1463697.7 704131.5 1168561.4 1145664.1 965875.5 990861.1 340725.4 468194.2 503379.8 720185.8 728703.6 804777.9 576086.7 567160.9 1261094.3 576152.3 597261.4 584348 580714.2 0 0 796071.8 453943.8 940981.9 1132689.7 579411.4 850706.7 623843.2 599912.3 952868.3 506840.9 1004018.4 376082.5 799982.5 0 1890149.3 772476.4 481540.9 0 716619.8 0 421585.9 0 390532.8 642063 962249.8 0 374364.9 743375.3 1351319.7 914237.9 905509.1 0 1486175.7 1110338.6 489510.6 291923.9 873029.6 782802.8 340257.8 834115.5 603700 733874.9 955983.7 777303.4 0 371792 508783.6 853309.3 519159.7 429201.1 498748.1 687400.3 376160.7 856015.4 588277 1366560.1 1052186.1 476946.4 0 683531.7 619608.5 472181 823322.7 658183.6 0 600886.3 748511.7 674715.6 978579.6 445131.5 713255.8 0 816264.3 720277.9 782560.5 708316.8 678282.3 528457.5 1539683.5 1494485.6 1071084.6 0 952483.2 1095833 625028.6 274285.2 636376.2 609300.2 581122.9 662575.9 0 654250.4 526584 585752 617319.3 746519.1 498679.3 756998 472214.5 568262.8 384414.3 677273.4 0 520829.1 1020918.3 941984.4 266847.2 841479 0 624677.6 567335.6 0 622519.8 1023992.7 0 543889.3 0 1024787.3 632397.1 1013926.8 1870350.8 733195.2 724964.1 1307095.4 0 1163343.2 1113346.7 0 718365.8 511.3051_193.7 C09131;C09866;C20437 Chanoclavine-I;Huperzine B;Fumigaclavine B;68-alpha-Dimethylergolin-9-beta-ol 2M-H;2M-H;2M-H Multiple NA;NA;NA 511.3051 193.7 4;4;4 511.4713_255.3 153464900.6 107930970 177656685 173934898.4 147003422.6 104150513.5 36995175.7 118648738.3 164744733.9 804315886.9 295963513.7 115384784.1 149228427.6 54118658.8 99389375.9 152764273.6 167224762.3 223324824.5 294636722 376553253 749218722.2 146299736.8 28649039.4 105238272.9 219116049.5 179898036.4 161602008.6 204331465.1 170512467.2 235684591.9 235741919.5 175048013.9 375999838.7 304091293.2 98476935.2 160807181 223056227.2 175288356 36255805 319007626 11063251.8 182937304 397591121.1 180736351.1 299024960.1 41149721.7 188210712.2 69456539.8 140179602.2 137041093.5 78195797.4 122090204.6 288828272.5 274372739.3 184890670.4 143383015.1 627123719.1 413483180.2 85328785.9 194964601.8 201862721.5 370649641.3 89814645.3 115291547.9 182952171.1 336713715.9 5742305.9 56562858.8 274872047.3 402239439.2 308707263.6 356962798.1 53009481.2 164523212.5 190787498.7 186212688.1 8937495.9 54662850.3 397105141.6 350546995.9 111765620.4 124613181 218799843.1 103150102.1 59788606 0 101877214.4 35526767.7 132857526 153959292.4 11383695.5 79493378.2 64187542 50824224.4 208109119.7 322337758.9 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3845168.6 2941443.4 1336387.3 627689.6 1523701.8 3064320 1372869 1923800.7 570598.4 3238192.3 2398982.6 2890283.7 0 0 0 0 905584.8 0 2513190.9 3259082.1 2269648.4 1160029 2571883.1 3218954.3 3342695.1 4264908 1834274.3 2916037.5 1238224.4 2587986.3 3851355.7 3729645.5 2729131.9 2713389.9 1728120.3 3957319.1 1605326.8 3282635.5 0 0 4399644.6 1828315.5 2515933.3 2373766.1 2312939.6 3917809.9 2641810.8 462020.1 1622874.5 4250663.6 0 2938823.5 1807225 0 3399584.5 2942129.6 2547586.6 2257382 2053413.6 0 388362.6 0 1614866.8 511.7714_23.9 - - - - - 511.7714 23.9 4 511.8847_25.4 3854215.2 0 142123.8 1349035.4 1166397.1 1661090.8 1770989.1 1280649.5 292932.5 2703486.2 695636.3 1811696.9 1392600.3 2907877.6 935095.7 1328490.7 1366643.3 544451.2 1392732.8 1307320.9 1602036.2 1362963.8 1759593.8 3346729.6 1905024.3 209938.4 825863.3 1127842.2 1046515.5 1494295.5 2986290.1 3886763.1 3158754.5 2043027.6 5329487.9 1215815.5 2273333.7 2594041.1 2916524.4 1363412.2 2000188.6 2142984.3 2895808.7 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179986.2 310142 103108.8 79662.9 179614.3 121254.8 165530.5 100652.4 89284.3 229749.5 148116.7 130693 229644.2 168195.1 163345 149385.6 163545.5 111780.3 90746.5 56440.3 50313.6 183204.6 0 170762.6 0 124437 162965.5 53967.5 172356.5 138277.1 118677.5 153870.1 0 44557.6 0 0 0 2832.3 0 0 0 0 0 0 211845.9 0 0 143256.8 0 0 0 116890.9 120084.3 0 0 0 0 0 0 0 0 84584.1 0 0 0 0 0 0 0 162944.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81539.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92162.9 0 0 0 0 0 0 0 0 0 0 0 0 511.8931_197.6 - - - - - 511.8931 197.6 4 511.9983_19.1 243798.9 0 0 345277.7 1035906.1 143130.3 405646.6 12074.5 70579.8 153832.3 278626.1 892800.8 8138.4 0 0 10797.5 23693.9 28077.5 23214.8 0 28330.9 28902.4 0 230172.7 424270.1 0 1778737.8 19864 30102.1 541782.1 456.2 18095.4 35934.5 19099.8 82435.7 23086.8 0 42129.6 327124.9 51023.8 23622.4 649636.2 478998.5 8284.8 0 288636 15836.8 1000.3 102082.2 0 0 0 0 0 56068.2 0 144779 44029.7 135045.9 104499 248365.8 548199.1 73643.7 46262 173765.8 56328 20163.3 213678.2 113750.3 413458.1 106445.8 598710.3 0 499614.1 0 0 82531.1 145850.5 67768 31948 0 104543.3 1220050.5 72048.2 38233.6 5475.1 61276.1 25288.9 217523 94689.2 88847.4 49684 21270.3 43020.1 52589.4 73310.9 0 0 0 0 0 0 0 170419.8 1168884.9 33911.8 372922.3 301426.5 412478.1 0 218012.8 43111.9 37219.9 0 48971.7 81740.6 62620.9 0 103444.6 240772.8 47571.7 32918 34778.5 0 1862493.6 40231.1 50591.7 155381 50784.1 50372.7 32553.6 26820.9 66248 30806.3 52734 44667.1 46220.8 0 61690 67704.3 90980.3 198621.3 50009 78496.7 68653.6 77650.1 0 0 0 0 62352.9 435931.9 58748.5 50170.6 73298 0 44512.6 0 69509.6 67799.3 36518 298214.8 240154.1 51028.5 191718.1 46345.2 41468 81149.2 119485.3 60941.1 64045.9 72214.9 45899.3 42442.3 0 58674.4 53111.4 80996.7 44858.3 44305.5 37254.6 543909.9 0 0 50828.9 43314.5 81593.2 45635.2 97531 66919.2 70448.9 71295.5 71158 0 69173.4 147450.2 1439157 1739272.5 0 0 1832435.4 336129.9 159596.5 541.3 0 72559.9 62723.7 41726.8 0 594031.9 182226.8 495073.9 71.3 17993.9 53360.2 14144.5 0 35236.2 91104.8 378250.9 900202 44592.6 0 0 38084.5 56941.4 41121.4 396853.3 187488.9 2070.9 47691 4410.2 0 94779 0 20575.8 0 345344.6 24949.8 25443.7 43815.3 264522.1 47744.7 0 0 0 0 511.9983_19.1 C05923;C06148 25-Diaminopyrimidine nucleoside triphosphate;25-Diamino-6-(5-triphosphoryl-34-trihydroxy-2-oxopentyl)-amino-4-oxopyrimidine M-H;M-H Multiple InChIKey=CRXOALRUOMUPMC-UMMCILCDSA-N;InChIKey=ZJYBJXKSWQPKFW-UHFFFAOYSA-N 511.9983 19.1 3;3 512.0876_191.1 346789.9 257831.9 332736.3 289734.8 197154.8 212981.9 290888.4 432072.9 154227 0 335077.9 322336.5 198708.6 357315 249645.9 240942 101356.1 327638.3 125563.7 264007.7 1004957.6 163438.1 222680.9 261328.2 459873.4 326631.3 261015.6 41463.1 9387.4 308194.6 104456.8 384359.9 74216.1 0 635651.3 60115.3 239638.8 371397.8 276954.1 300420.1 46533.1 294368.5 52848.5 249714.1 0 212813.7 186381.6 281679.9 167357.6 182501.7 302429.1 342660 259653.5 297852.8 410073.6 783765.6 72416.5 60474.6 142728.9 109304.8 504382 374361.9 742291.3 388945.7 522331.3 157988.6 338757.5 107135.3 113076.7 89116.7 333275.7 159930.6 80772.7 44458.6 266213 307115.4 204522.8 61977.3 137871.1 62611.6 120876.5 65495.2 201374.5 104551.7 169096.3 333175.8 121911.9 201335.7 198846.6 84009 619986.3 109338.7 438326.3 296069.3 107586.4 211204.2 175116.8 207778.3 172732.2 343247.2 401398.8 319700.1 245091.5 105269.8 79195.4 194072.3 595582 227548.4 209833.4 111486.3 107714.6 302259.6 211464.1 37887.8 46804.6 22876.8 177621.7 116345.4 161486.5 19075.7 413739.2 194053 100613 220251.9 119926 619571.8 111058.4 82574.1 72179 49185 386302.7 148827.8 328984.4 516604.4 326311.2 136993.1 417535.5 0 51242 185090.8 445718.4 85712.1 420896.6 144158 482229.5 668462.4 290385.9 274501 228382.1 409131.1 267334.5 184567.3 117901.3 251566 215361.4 133209.9 106318.9 258128.2 202917.2 545934.1 124640.4 457506 251274 56107.5 109589.5 378290.7 19496.7 386200.2 61593.3 131342.1 87559.8 5352.2 142802.2 163962.3 194715.2 0 281408.2 647638.9 43234.4 471499 126869.7 50870.4 345448 568277.2 37239 428002.2 392652 31166.3 40732.8 38768.9 424793.5 321456.2 241948.4 114998.8 284924.8 495800 369592.3 193039.3 313240 331340.1 346168.3 203008.8 137583.6 283885.2 140587 157402.2 102248.9 170225.6 197217.5 150957.2 308576.4 284978 89769.4 367961.6 732016.3 102993.6 139712.8 0 189218.1 67168.5 140022 73708.7 293678.6 150300 160752.1 203650.2 96682.2 669504.9 488141.4 64187.1 0 87149.4 236493.3 370336.4 0 37930 90040.2 300874.9 206545.1 238405 674585.4 281619.3 145896.2 222045.9 153316.8 314824.3 309726.5 512.0876_191.1 C11910;C12443;C17254;C18030;C18092 dTDP-3-amino-346-trideoxy-D-glucose;dTDP-3-amino-346-trideoxy-alpha-D-glucose;dTDP-beta-L-daunosamine;8-Methylthiooctyl glucosinolate;dTDP-26-dideoxy-D-kanosamine;dTDP-(3-amino-236-trideoxy-alpha-D-arabino-hexopyranosyl) ester;dTDP-L-ristosamine;dTDP-3-amino-236-trideoxy-L-allose;dTDP-3-amino-236-trideoxy-L-ribo-hexose M-H2O-H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 512.0876 191.1 4;4;4;4;4 512.267_41 7898455.5 6145460.6 4655520.6 4672123.9 5777322.2 3883251.4 2959896.9 2532018.2 0 2087778.6 3170661.9 13779689.1 3938545.6 0 6493732.1 13730796.7 5565613.1 4686630.2 9947868.6 1685863 9530276.9 0 2785256.1 12395768.4 2222163 4822340.2 4873775.3 7558693.4 0 2107353.6 5388873.5 2088608 1185976.4 12037454.6 1787432.3 1387243.5 10038390.2 2166821.1 4258285.2 5073108.6 0 10198714 4528043.7 1595383.2 2108181.5 3958238.6 8357406.3 0 4703334.2 4377612.4 6357533.5 6133943.3 4468257.4 4359118.5 1453313.8 0 529389.4 555425.2 9589045.4 6969162.6 4051457.9 5338268.7 0 1531385.7 5682396.2 7137793.3 0 5147859.1 5699416.1 18500795.2 3493255.2 8565717.6 8490613.4 7085989.2 4438972.7 4401823.4 9687149 11198268.7 4602584 2942066.1 1294143.7 8589899.9 0 2385516.6 1652951.1 0 818250 3620634.4 7048943.4 10867241.7 3615223.5 2580490 3654177.1 6226821.3 1953477.1 6982855.1 7673266.9 4370380.9 3908129.1 6408193.8 4887428.9 3656857.3 3761322.2 5228690.9 3960211.7 8103682.8 3377188.4 7521915.9 4047517.6 5542287.4 3122005.2 7915801.7 2481109.8 578151.5 1629302 1777429.8 3646893.3 8660875.2 10210573.4 3052889.6 1346165.4 3356250.8 1303432.7 3724070.2 9141970.3 5044724.5 0 1100921.6 2882711.1 4833433.9 4329702.8 12445247.9 4386551.5 8810212.7 4955933.9 16517792.2 11297207.6 6580148.1 3219298.1 7553911.7 7152824.5 1592453.1 807713 5702691.9 10887219.5 10680388.8 5965739 6011127.4 7192606.9 5485426.9 4500892.3 2814038.3 0 9983767 8769792.8 11098691 3714160 9381234.6 7000611.8 1710059.6 6590578 3728181.4 1891866 2895860.9 16177923.1 2612461.9 2168569.5 1415438.9 4008413.4 4443383.4 9478112.1 7922861.8 9391064.3 4337226.7 3570833.4 13991846 2065894.4 3917224.6 3580776.7 2263798.5 4306731.3 2399113.6 2333969.5 12147676.7 2042319.6 5383044.2 0 7528034 3535254.8 4790264.4 6370116.3 4828836.4 0 1451088.2 0 2607320.7 6263803.4 6267729.6 5552861.8 5578277.9 4038079.8 3760244 0 0 3577086.7 0 6079077.7 3633474.7 4594629.6 6992125.1 8184856.6 8085987.3 1518839.7 364578.6 2330293 5202816.7 4335888.9 14601539.1 1885974.7 1590709.2 6115106.7 5996574.5 3430241.2 3406945.6 925316.4 5769491.9 14676769.2 2948748.1 2400018.3 8433902.9 13437008.1 6295921.4 5293810.4 667031.6 0 4123547.8 4044474.4 4062701.3 7495252 3299986.1 7949338.2 0 11907172.3 4500529.5 3948516.8 6333004 8561165.7 512.267_41 C03524 N2-Acetylgentamicin C1a M+Na-2H Unique NA 512.267 41 4 512.2994_191.2 64295311.3 68560128.2 77121065.7 73981905 51905713.4 52196212.8 63304560.8 95964815.7 41023601.1 7181949.2 83653509.9 71582463.6 52531075.9 85109403.4 63582860.4 46266654.5 33611470 72432710.3 59890917.3 82660260.6 4454267.8 37561213.5 57512606.2 68157597.6 104316424.8 84536454.8 82944026 42770645 36913299 82276365.3 51047135 100114702.1 25762809.2 4360226.5 107896782.4 41553888.1 67332058.2 96725983.7 84743552.6 78831514.4 34467200.2 63081144.9 57381802.6 70867489.2 25841525.5 62441393.5 53230909 75244956.1 72604006.6 71591734.8 86847477.5 67831640.9 69936085.2 68262813.5 78126370.7 147468215.1 35209820.6 32193799.9 52084694.5 52400073.3 96503272 81211339.6 139923656.1 77099218.4 99692095.2 56972465.8 72921452.4 45376339.6 50935654.7 36797763.8 78099835.1 62617599.4 35225547.7 26052068.4 70484309.5 70961910.7 55622451.6 32222590.9 59082053.5 44373694.1 38316992.3 37801707.4 64451927.4 49380933.9 47868262.3 72475336.8 52186581.3 54528303.2 59833589.3 38690800.1 115792389.4 49649527.2 91192525.9 25544589.9 50139085.9 59937017.4 67537356.5 66611269.5 64188865.2 71884733 82606432.6 75635501.3 75300127 49384742.1 28419632.2 36323776.1 101114221.4 51822515.4 52973594.2 59911478.5 44448849.3 73682482.2 47727959.2 25157188.1 45572609.7 38582620.3 64789952.8 53437418.9 65387916.6 39868842.3 80614779.1 60844541.9 59847915 78754276.5 40745150.7 116713069.8 51973578.5 49243080 37080813 52834494.4 83275982.6 51021238.2 83065198 103754267.1 79271852.6 50360837.9 96460968.2 13251302.3 38969646.3 69770932.5 80900534.3 46801594.1 73346780.7 72473641.6 95298780.7 110243059.8 77101995.1 75765982.1 68117750.2 80553389.2 77911579.5 69410905.1 49508993.5 28732754.6 40515481.6 50858539.2 64276590.1 71628947.7 56643850.7 103890607.1 48839209.1 91632463.8 69652466.4 42918171.8 51462084.4 50617250.8 25286168.3 83460375.4 51117990.5 62265026.7 37119352.4 10042182.6 37941883.4 76925968.1 70925398.8 14276439.3 71690962.7 106119933.8 37441270.5 99003611.9 52859682.6 41647913.7 81547930.7 18158864.6 55183686.8 90469888.2 100308850.5 28382104.9 36504874.7 47777622.8 87783825.9 77292214.4 75346257.2 67783163.2 78330720.7 98112961 93901665.7 60643281.1 80681209.5 78382830.3 73023384.4 74411721.1 50098672.8 55893930 50143763.1 57586584.1 45121628.7 59333680.7 52814748.9 27839950.8 78554975.1 79741328.6 52000529.3 81328514 105976411.5 29631652.1 58004769.1 17986390.1 61490950.3 51360016.8 38630017.2 51027117 71084754.8 68766566.5 45535689.3 76415456.2 39372590.9 108132269.5 91963203.6 34272536.5 18116488.6 37878309.2 75667404 95038572.6 47759063.2 27161309.1 53565790.2 95747699.1 40903829.6 51715140.8 117228790.5 99233337.5 35942155.5 73824345.7 70936767.3 86216232.7 83349803.1 512.2994_191.2 - - - - - 512.2994 191.2 4 512.3_40.8 302140.5 328374.6 342022 201238.4 311567.4 676099.5 114362.5 0 114851.3 0 1643776.1 558700.3 240655.6 1360217.5 1578904.1 1276764.9 63843.1 615167.6 685726.4 1160435.3 0 1005609.7 124485.8 44524.6 388412 23432.7 720036.2 37081.4 731122.7 791693.5 0 0 23897.8 68140.3 67873.9 1202878 201579.8 1301143.9 294050.1 786853.1 1691870.3 84471.3 676732.4 57732.3 411445.6 110732.2 410164.1 540421 952220.1 1382412.4 1790625.9 314118.3 328942.2 256894.2 122989.8 250743 125387.6 127628.1 115564.6 123619 1188064.1 1973147.5 217244.7 378541.9 1929205.6 127083.7 200624.5 119591.4 168070.5 125478.8 146774.5 274843.1 122632.7 158324.4 475626.1 403681.6 486738.2 210497.4 304158.3 1252481.5 343755.9 255466.3 141390.9 1249792.9 1373626.8 179554.8 109593.8 215447.7 214370.9 390077.4 895582.5 1637954.4 278118.1 799425.5 273799.7 383424.2 1131021.1 536920.2 1947619.9 1678225.5 220222.8 316948 29934.7 46723 35070.3 21704.9 192105.8 643617.1 391195.8 1045608.7 57776.5 425954.5 947894.4 417790.7 296232.8 1554829.9 1645773.6 145372.4 1397346.3 767654.8 555716.5 502865.6 2483967.3 1186430.4 417470.2 746337.1 12736.4 646151.2 562871.7 57095.1 58114.2 684137.1 471738.4 132611.1 79910.4 434447.5 6574.4 9808.4 1100078.1 1647655.1 409068 108656.3 237111.7 596322.9 150973.5 1832319.6 242567.8 1140564.9 960479.1 654958.5 970435.6 752286 1533002.4 375280.4 35878.3 224193.3 693439.6 524070.7 277600 517017.6 527171.1 839767.8 870879.5 293621.1 16297.6 1696076.3 273428.6 1213030.5 597387.2 533918.2 271009.5 551900 23402.3 2881290.1 516794.5 1033621.6 230321.5 1181550.7 144237.9 93641.8 1488532.1 30479.9 538599.4 1276561.5 110461.7 240018.5 86110.4 127586.4 812333.7 59908.7 202426.4 16095.2 389457.9 713522.3 221244.1 131292.8 9668.1 18249.9 212319.6 434167.4 496162 199711.7 0 353199.1 353774.9 228059.3 964332.5 0 279886.6 324095.8 134340 0 319984.6 97087.3 346155.4 150882.7 337348.1 922282.4 0 2819462 904251.7 122445.9 581149.9 927385.8 86365.3 50042.5 293923.5 51859.6 162780.9 805012.3 799326.6 833135.3 1192611.1 1464455.8 0 98071.5 1104203.1 753707.6 859295.7 1868768.9 721199 697348.6 1164251.4 151029 240613.6 790928.7 800739.2 512.3_40.8 - - - - - 512.3 40.8 4 512.4765_255.2 53717797.6 37465945.3 61009477.9 59326114.1 51972406.2 36099182.5 12937923.8 40690417.8 56446191.9 272811177.8 102374213.8 40096261.5 51192079.9 18714387.9 34062721.6 52361760.4 57756325.9 77910018.1 97019953.7 130033753 258418687.8 50719999.1 10101853.6 35475417.7 75875888.9 62580159.8 56215977.4 70428238.8 59619207.9 80903744.5 79294700.9 60146274.2 130509094.8 101114246.8 34922326.8 55518243.5 73143579.7 61006447.2 12625387.4 109654398.7 4006249.1 63504386.4 134962812.5 59422538.3 101725054.6 14489462.5 65425876.2 24586250.4 48383465 47426767.6 26701887.9 41676436.6 99607351.8 96389846.1 62949697 50187301.5 214768054 139196714.1 30616171.7 67398107.8 70803294.3 123925350 31280422.4 39523895.8 64063009.7 119204647.5 1563503.1 19100950.8 95364000.4 134669823 105816194.4 122409396.5 18369002.7 56958903 67415104.5 64810645.1 2304227.2 18266488.6 137595597.6 120204194.4 38184942.5 43384135.7 76168709.4 34998379.6 19919913.7 0 35468010.3 11911061.3 45879495.8 50571570.7 3386209.7 26158576.5 20975111.6 16942881.6 71594611.8 109415318.4 173536866.2 52417498.5 52332318.8 19939713.8 19073160.5 47865259.7 46224809.2 8247279.5 189786561.4 48116824.5 82944167.8 50163434 158308491.4 120400514.5 19039264.6 58412153.1 74828939.7 39373588.9 232195145.1 11256280.1 94469552.7 60254188.2 82137108.5 66480466.7 0 116974258.5 57270532.6 51436443.4 84643534.9 132523845.3 74937180.7 24429849.5 56082498 32404420.1 5188497.6 140192973.8 80594971.2 105891017.5 28397837.5 20402591.1 35063726.4 0 52242456 92366213.8 9921281.3 52555797.6 694079.6 456044 35534368.6 92896246.5 88941445.1 88864256.1 29896074.5 28041747 71973512.8 67369029 21776402.7 12485714.4 122504182.9 16338973.1 56948736.4 40046974.8 35684691.8 76307001.3 28489221.1 14031097.2 42052320.3 131326307.1 69133069.2 144759841.5 79496613.9 80156744.4 46487897.8 36225918.2 55213186.6 9732356.6 23293485.3 78482006.4 66101896.5 17475231 167547256.6 16357151.9 183015993.9 44098404.2 65047532 13579522 25140163.8 148037680.9 131150780.1 47245610.6 43740421.7 23009096.8 21451071.6 102698832.3 0 32850340.9 93824442.9 136833002.1 132828684.5 19483336.8 123404677.1 122152032 23912757.7 29673857.1 66310980.3 65202570.6 127944809 108978356.2 22319391.7 52681392 85562252.5 22138870.8 13843252.6 43754642.5 32101170.1 61577111.9 72604759 19451551.7 78457077.4 30836716.5 245257454.4 72136754.5 52254204.5 42294567.9 156798764.9 65943259.4 56348537 56994422.8 110609083.3 94116444.6 26347329.6 24592439.5 100772940.8 44443247 177140355 89366068.7 36188638 65893231.4 0 56770017.2 0 106433158.2 56690504.6 63576242.2 0 82981405 18759599.8 53976219.5 53905892.2 21953635.9 32354541.7 512.4765_255.2 - - - - - 512.4765 255.2 4 512.5118_191.1 0 0 0 0 0 0 242328.3 484147 0 0 0 328053.7 0 412796.3 293794.8 0 0 0 0 0 0 0 232460 252688.4 0 0 0 0 0 0 0 453844.5 0 0 717023.4 0 0 0 355741.5 0 86087.4 0 0 0 0 229003.2 0 302709.2 0 0 347211.6 0 0 0 370572.3 726370.8 0 0 188513.6 0 465865.3 0 725481 0 476306.6 0 325095.6 182565 0 0 0 0 0 0 345004.5 348100.1 202392.5 168120 0 0 0 0 0 196532.9 226888.2 306229.8 220721.7 272224.9 260945.6 0 578831.2 193999.8 410830.3 0 0 0 0 292947.3 248800.9 316577.9 327882.9 369152.2 342023 186977 0 0 0 0 0 0 102955 0 0 0 0 120551.9 0 0 0 0 373978.7 0 0 337133.7 0 0 0 191073.3 0 211756 0 0 0 0 358381 176481 428128.9 0 0 0 428303.7 0 0 373664.4 534895.3 622891 0 0 326388.4 439674.7 444045.9 337379.8 0 127419.5 0 238297.1 0 370126.2 0 560986.9 222395.3 0 0 0 0 0 0 0 0 189486.1 0 82633.1 211538.2 0 315782 0 0 561154.7 0 480423.9 0 164066.5 399742.6 0 0 0 0 0 147796.2 0 309410.3 0 0 0 0 498609.5 0 0 361184.3 396863.5 0 329709.3 0 0 201521.3 0 0 0 265536 0 351943.1 226526.1 0 0 533724.6 0 0 0 308165.3 0 0 0 339371 373762.9 0 0 109488.1 596745.8 0 0 0 0 0 0 0 0 149772.5 0 0 0 434398.8 0 103873.1 290881.6 311330.1 386185.9 385944.2 512.5118_191.1 - - - - - 512.5118 191.1 4 512.6598_22.1 12773800.9 2436055 7142422.5 7925608.8 11873354.9 15755246.3 14809492.6 13153108.3 15135085 12063932.9 18036655.8 16216434.2 15280141.6 13647673.2 15252985.1 15275050.1 15413466.5 13744807.9 15357750.3 14422239.5 16728784.9 14655535.9 13546462.4 19715224.1 16795534.9 6712979 7167195.8 10997265.8 17004177.3 17324983.3 14802784.8 13152234.1 16783279.8 14330918.7 22955331.1 16525259.2 16386512.8 16524161 14045563.1 13915864.1 17367574.9 14548674 14581158.8 12307300.6 11070462.1 15242139.3 16239755.5 11421290.5 8459107.2 6996149.2 1072252 3547247.4 7665298.2 6801935.5 14332946 16035523.3 16361419.4 15593389.2 16343223.6 13589158.7 16869105.8 18300083.8 16286205.7 13650137.3 16394131.5 17938180 14997134.5 15093988.3 20494903.9 17157159 16122308.8 14377313 15079951.6 17400716.6 6596365.6 5318563.8 15924654.5 16766110.5 14379084.4 15407237.4 16075184.7 17410134.4 18225597.5 15931090.7 14487049.6 13033096.7 15534521.2 14180384 14047586.1 12772626.5 14781301.2 14144463.8 10308226.6 15379766.1 14915171.3 12927709.3 13031773.1 5801365.5 6838426.9 1616820.6 2090572.7 6676462 2192244.9 15594420.8 17190301.1 15487997.4 17490721.8 13846932.6 16571699.1 16069136 18286588.5 15631675.7 16849620.5 14339669.2 16436303.2 14789345.4 18781503.1 15030604.9 12524770 14349918.3 13323875.5 20276203.3 15206602.9 6786318.1 15634205.4 14107048.4 18084916.6 13349167.7 14508113.9 12456091.4 14084208.9 13556743.2 16201415.9 15415786.1 14599971.4 14533185.8 13143958.6 5763860.7 14875690.1 12835182.8 13600007.1 14356337.5 11281371.7 11609483.2 15354460.2 19778195.4 5795355.1 9097570.4 0 4129136.6 9365931.5 4834486.8 13697061.3 15026190.1 20747970.8 15915560 15062058.9 11334254.4 10121357.3 15953782.4 12773360.8 13086025.3 14542619.8 17369614.2 22030725.8 23818727.5 14131030 14784095.9 16884747.3 16366530.8 14123105 16882845.1 16612964.5 8959467.6 5827237.3 16423717.7 15948310.9 15749534.2 13907254.2 16058442.6 17318265.6 13028647.9 13265568.6 14881109.4 11540175.3 13092568 13922499.4 11568953.5 13486525.1 15669198.6 13164149.3 13308472.6 11320993.4 11942916.1 14461703.8 14661246.2 9266393 9922594.2 2336493.4 2014522.9 4913095.7 6401772.7 17360880.2 16149858.5 16138206.4 15025236.9 15608212.4 16522157 15566801.7 17671153.9 16249638.5 18198870.6 14912269.6 15722678.2 14841204.1 15563161.3 15446371.5 14125716.7 15206131.8 16448080.2 13785462.8 16374077.5 5399701 5636756.2 16375960.4 14727288.1 16551785.1 13683109.7 15175360.9 15971532 17213197.3 8200450.9 12945904.8 14443355.4 0 14517272.4 13974559 13256331.4 17018027.6 15659279.2 14596829.1 12839783 14391731 5884877.8 5422807.2 0 13607775.8 512.6598_22.1 C03035;C16162 gamma-Linolenoyl-CoA;(9Z12Z15Z)-Octadecatrienoyl-CoA;alpha-Linolenoyl-CoA M-2H;M-2H Multiple InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-N;NA 512.6598 22.1 4;4 512.744_24.4 0 1854292.5 0 954689.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787374.9 0 0 0 0 1368684.3 1256501.1 3533647 0 0 0 0 0 0 0 0 2094182 0 1241472.4 0 0 0 0 0 593295.1 0 0 0 952344.6 989449.6 1952347.8 1439266.7 1233074.9 853227.8 0 1444941.5 0 0 2710265 0 0 0 0 0 0 0 0 0 0 0 0 0 1597618.4 0 1192550.5 943240.5 0 0 0 0 0 0 0 0 0 0 0 0 0 3964553.1 0 0 856620.8 0 0 0 0 995074.4 1418985 1418465.3 1342120.8 1154079.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3078993 0 0 0 0 0 0 1013255.4 2047617.3 317479.8 0 0 1121315.2 0 0 0 3187624.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1318803.4 1519442.2 1312332.1 1325035 1397377.6 1522861.7 3335242.1 828687.1 0 0 0 0 2487047.7 0 0 0 905962 0 0 0 0 0 0 0 0 0 0 1606933.2 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6348632.7 7330227.9 2607492.3 2692240.4 2130498 3705250.8 3091603.4 2660275.9 2337530.7 1105224 4591855.2 3111644.1 2799815.1 2875133.9 1757213.7 2743269.6 1634272.5 1685306 2392299.3 0 0 6780751.1 4740561.2 2715820.3 1466030.8 4454989.2 3107599.7 4487490.5 0 3774369.2 3447529.4 0 3759762.7 2318674.3 6743516.9 1440856.1 3374810.1 1597542.6 3561683.8 3862836.5 0 0 0 3458468.2 512.7698_23.9 - - - - - 512.7698 23.9 4 512.8326_102.4 337017.5 0 0 0 1154627.8 2268254.4 0 2341162.3 2808688.1 1535897.3 2004635.7 1865240.9 3304892.7 2005098.8 2394209 2879914.8 251289.2 1167580.4 1509581.8 1925703.1 3594632.3 1970071.2 1352112.2 969884.3 2982483.9 151376.7 0 1233171.7 2031330.5 1155750.3 2018426.4 2550657.2 2482803.6 2111061.1 2683748.8 1293872.2 2991410.4 1874787.5 2092407.2 1552728.7 3255504.6 2326321.4 2800779.2 2841845.2 2058086.9 707214.9 4091197.4 4143270.2 0 0 0 0 0 0 2332004.4 866473.1 1574632.4 1913774.9 1812220.1 1449919.1 1384480.1 705041.8 97029.7 1973986.9 1575065.5 2212802.4 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2801001.5 3064240.8 3378601.4 2675401.1 2946151.3 2765373.2 2249551 3121877.5 1911472.9 2127319 2340268.1 3411769.8 1836791.3 3122450.2 0 3147266.2 88736.5 1198621.1 27479.2 132471.7 1074411.8 163915.3 1669548.8 3155329 2938813 3060326.5 2823812.2 2673056.2 1773170 2798062.5 2657967.3 914577.3 841676.9 1680611.2 2813892.3 2824952.6 2809845.4 2760500 3182980.6 3004581.7 3165686.5 2394514.1 509912.8 542561.1 2283065.7 1986143.5 1785121.8 1512603.9 2815496.3 2357328.9 2131331 1889782.2 3741535 3190646.6 4283888.8 3984992.7 1718644.8 881548.7 1587556.2 2412915.3 3498832.4 1832015 3134091 634067.9 531880 357902.6 1106358.1 512.8326_102.4 - - - - - 512.8326 102.4 4 512.841_148.4 81078.9 6712.9 14848.9 93476.9 18994 26492.7 45646.8 93997 125987.3 41633.7 13724.4 30912.3 36577.2 115179.7 82121.8 57244.5 179860.8 95065.2 29301.4 72662.3 35950.9 21120.8 50287.3 65656.3 75929 76452.2 0 55204.4 23374.8 24827.1 124704.5 98727.8 56912.3 23192.1 28105.3 55076.8 14789.3 52871.4 58132.2 16949.2 43717.2 15491.4 15939.7 24703.1 21231.7 23293.2 24859.8 24210.2 71108.9 38822 24720.9 125063.4 0 150651.1 53036.1 19692.5 52568 40510.5 34169.4 31833.8 26292.9 34999.7 62573.9 19033.8 166551.7 38893.7 43231.3 29268.5 37539.5 33933.6 138874.2 75029.7 46625.6 27726.9 0 25601 92176.7 60669 29293.5 31318.8 20746.1 42988.8 31945.2 36658.6 29185.9 28205.2 26499.5 22076.9 67091.2 20680.3 19312.1 38659.4 69599.5 24314.3 81778.6 15783.3 19634.8 35775 52593.7 32503.8 27867 41709.2 65890.8 43729.1 49818.3 54313.7 22791.6 50208.6 51268 57811.5 34702.9 37324.3 86884.4 42100.1 4373.9 40309.6 27270.5 48326.9 88413.7 145153.7 30103.8 29832.8 42593.3 38849.1 20314.7 37251.4 113951.8 42756.5 17425.1 24307.5 41863.5 29120.9 26678.9 24723.8 36721.9 62398.6 29952.6 148971.2 18214.3 39307.5 33478.6 132461.1 26301.5 68352.7 17238.6 14855.2 70495.1 2138.5 19950.3 32786.8 24975.1 43428.4 38508.3 34468.7 43768.7 45292.5 40260.2 17761.9 21611.3 108795 54548.8 25731.3 34987.9 19440.1 46291.8 25918.9 35812.2 26574.9 32187.2 14502.4 32142.4 80180.7 26291.7 61107.2 69073.7 25899.7 21814.2 112115.5 18437.9 35683.1 75032.2 21842.7 40215.1 17188.6 75627.8 115827.5 44770.7 151391.3 61633.1 47391 33974.3 70102.2 25705.8 50536 50571.2 191795.1 20370 14244.2 64209.3 30528.8 67549.4 17916.6 45439 39184 35658.7 110018.6 55881.2 30962.2 27927.2 38802.3 35082 28327.9 28056.6 54611 3865.2 18524.2 25515.6 85347 40729.9 34384.7 53696.1 50914.1 32594.6 20542.1 32301.2 40030.2 14322.5 47449.3 200199.2 12436.5 38332.2 44401.6 39922.3 40109.7 72516.5 52934.5 61748.1 61410.8 47294.1 31967.4 35591.8 88860.3 67274.3 41603.8 77034.4 93577 51297.7 512.841_148.4 - - - - - 512.841 148.4 4 512.8794_25.2 4825187.6 903108.1 2511201.3 2849636.7 8637458.1 8267619.2 6492833.6 7790290.8 7898828.9 6688132.3 6920453.7 9266560.3 7659332.8 9136169 7195442.5 8247052.2 8510007.4 7252690.5 6375094.5 8112408.6 8881900.6 8486336.8 7690979 8478150.4 8615191.3 2827843.2 3490080.3 5278953.4 9374303 8292241.6 8554239.5 7493753.1 8746913.7 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58784.1 117489.7 115223.7 48937.6 84410.4 12292.8 0 73931.5 116667.2 179386.1 5479.4 89386.6 0 110566.3 126513.7 24744.8 36982.2 0 0 71998.5 0 1645.4 44131.2 0 35953.9 24606.8 237780.6 30545.2 331279.8 0 73704.5 35615.2 44554.1 11653.8 15340.3 61468.8 113287.8 1642.9 78809.5 0 0 0 0 52359.3 453300.8 247171.5 38364.5 0 0 16893.6 30306.3 46167.9 60123.4 56745.5 87874.5 91062.6 219475.2 26023.5 39753.8 42894.8 75984 42911.4 47158.7 0 26778.5 0 218477.6 0 0 0 48757.6 83805.1 78468.5 40174.7 0 0 0 36403 0 29753.8 0 90430.4 88805 32496.7 26420.7 0 20056.1 0 0 0 112024.1 512.9443_76.4 - - - - - 512.9443 76.4 4 512.9598_157.8 0 147761.7 82699 107945.9 109208.7 71984.3 91872.6 580323.7 95747.7 174409.5 159870.2 109321 84933.3 102809.9 138226.9 91925.7 66927.3 127383.3 154711 109679.2 70111.8 190121.1 63751.4 62629.1 34396.2 105539.6 143073.9 92812.3 179487.3 140191.3 107321.4 622529.5 159656 22376.9 192208.8 125821.5 85067.4 52321.3 204189.7 122318.6 81275.6 89940.8 83923.1 108673.5 220488.8 77736.6 91896.5 198035.3 108633.5 90748.7 107843.5 0 195915 162773.6 181896.7 415382.8 168160.2 181350.3 79922.4 96174.2 100152.3 102105.1 353506.2 146291.4 108678.5 118403.4 74677 48885.6 29539.6 130815.5 0 184288.8 265468.8 43559.7 0 189436.5 44486.5 334098.7 86334.9 36423.2 203812.5 49250.2 220060.6 52364.2 126503.9 72755.3 82880.5 128027.6 4781.2 26336.6 350421.3 118559.3 0 39557.9 41160.8 45941.2 126901.9 91536.5 98036.7 132615.4 0 153272.8 106024.1 63467.8 0 29642.8 126501.5 91348.4 82526.7 407010.8 208851.9 62003.4 216426.3 101416.5 137468.2 25035.2 212160.5 54954.1 217136.1 29371 43886 121183.3 102003.8 164927.8 49284.3 103534.6 77186.5 67603.7 69735.8 348631.9 23490.6 444514.3 117827.5 122495.1 0 389786.8 118582.5 0 75121.4 60244.5 31087.2 53216.9 72380 165959.8 114644.8 51842.5 106360.7 135312.3 0 0 45126.6 72351.9 220943.3 85435.8 60013.7 0 302136.6 44176.3 32269.8 55707 200884.4 36193.9 0 21951.2 328426.2 333948 0 159573.8 0 26718 0 366392.6 122414.4 36930.6 83453.6 150959.8 0 55716.5 60716.1 118563.8 82721.9 134076.4 111526.7 138439.7 56583.8 67247.2 246175 407308.3 68200.8 0 58122.8 62190.1 342981.6 63576.7 99837.9 108902.7 46486 151635.4 160907.7 122924.8 105248.5 101154.7 122685.3 0 119806.7 159436.2 52779.4 63937.7 74489 61629.2 294348.4 247951.2 147638.3 45775.6 57276.8 87399.8 60890.5 45746.5 205017.4 36151 506682.5 0 131988.1 124949.7 0 0 65257.2 58181.8 52968.8 106688.2 82824.8 78425.4 338689.5 52358.9 0 42352.2 192694.8 182729.5 0 54584.8 117811.1 0 372444 66798.5 62885.4 0 206131.7 512.9598_157.8 C01345 dITP;2-Deoxyinosine-5-triphosphate;2-Deoxyinosine 5-triphosphate M+Na-2H Unique InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N 512.9598 157.8 4 513.0183_189.8 221067.5 273216.3 0 0 241301.2 334966.9 285512.2 507584.2 287982.6 275794.6 372629.9 409124.2 313074.4 412084.2 298005.4 387592.5 381030.6 399695.8 233281.9 178151.2 266647.3 196044 305444.4 241543.1 241252 90490.4 245266.1 263699.3 286347.5 126045.4 254577.1 275689.2 204292.5 292946.2 382669.2 208752 172286.8 108847 240399.9 181491.3 337986.8 309061.6 247805.4 211859.6 162590.3 268474.5 317601.9 309930.7 89918.8 99878.4 227006.9 171261.7 127616 105448.7 360008 277018 334015.1 293336.3 317316.6 321244.1 331751.2 293538.4 269437.6 226081.8 213607.8 391764.5 317764.7 336445.6 303487.6 374102.3 341097 339973 331990.4 266499.4 21661.3 117120 224043.9 199823.6 318083.5 285934.1 315444.1 331232.2 398086.7 347919.8 311976.5 355711.9 279319 298922.8 222753.7 166552.4 360564.8 293861.6 299729.8 342240.3 283886.9 295753.1 229722.5 69873.4 43314.8 0 280570.7 165448.7 119533.8 338866.4 87955.8 327405 362866 337614.4 394090.6 401411.7 384600.8 331494.9 328964.9 288392 266590.7 205585.8 133875.8 346121.6 300776.5 268184 290008.7 310962.4 211738.4 100752.6 306563.2 176865.4 432503 241106.6 151176.8 291189.4 303266 233390.6 321494.3 294843 239555.9 337228.2 290322.3 0 293551.1 196311.4 213975.2 348206.5 313866.1 303723.6 376815.4 153836.3 121782.2 77307.5 143336.2 302818.6 154081.4 152884.2 370010 327380.3 570857.6 0 191150.9 130317.3 259309.3 330753.4 183214.5 309168.4 257166.8 303680.3 229423.9 515599.2 350167.7 288606.8 0 167471.5 289786.2 250810.3 285995.8 161936 129386.3 300574 239695.1 328340.6 206857 193155.2 178845.9 241462.1 265612.5 289112.9 291827.7 250598.6 321142.2 318705 282959.8 188856.5 282262.9 317539.6 210471.5 103663.6 228365.7 268359.7 375381.4 334438.1 199785.1 99218 10323.4 0 260341 324194.1 322440.8 307300.8 255338.4 333362.5 309722.1 411096.9 271291.4 231017.8 292131.5 332775.5 293021.1 266331.4 268074.1 278913.4 297258.2 194367.5 213544.3 191137.6 0 0 190102.4 232312.6 385625 352096.3 298749.4 258623.4 130574 195690.1 0 0 0 218540.4 256488.8 472151.4 322986.7 334316.2 173450.8 310924.5 141485.1 0 0 0 0 513.0183_189.8 C10226 Fucofuroeckol B M+Cl Unique NA 513.0183 189.8 4 513.2708_41.3 2398607.1 1899494.5 914363.9 896060 1583096.5 1921866.2 1370049.4 782157.3 0 771103.3 682400.4 4303507.7 910144.6 529912.5 1910392.8 3613349.6 1708809.4 1252964.9 2845210.1 0 3025760.9 0 1474162.5 3766585.1 518337.4 798215.5 0 2007432.5 0 763281.8 1574934.4 1159534.2 0 3502012.4 353297 0 3011262.9 577695.5 1157514.9 1537010.7 0 2999069.3 1881367.4 277868.3 641488.6 1752194.9 2484735.8 565660.5 950981.4 964882.3 1321008 939567.9 0 740936.8 0 0 0 431617.4 4667071.4 1869536.3 1179694 1831363.2 0 0 1316945.5 1709797.5 422814.9 1378612.4 4017453.6 4819928.3 868330.9 2330192.4 2174363 2331873.2 685046.3 871812.9 2595738.3 2884301 1525050.3 996842.9 921369.3 1874357.9 959957.1 586844.7 709935.7 524397.7 0 966610.6 2015025.2 2768327.1 1126529.5 1109588.3 1379597.2 1975217.2 576539 1919587.6 2015623.4 943707.2 0 1319037.2 1392663 653437.8 0 2078152.5 1087704.5 2030450.3 1204963.6 1982546.2 1805325.9 1705150.8 1143627.9 2478987.2 998620 639275 621302.9 644357 1524771.6 2314588.5 2715767.2 688077.3 0 918107.9 513925.6 784492.9 2084373.4 1564065.7 717542.2 399745.4 951847.2 976776.4 1016893.2 4681765.1 1595148.5 2199391 1431384.7 5570612.4 3176658 0 859907.6 2604368.1 1798291.2 630256.6 0 1719326.1 2569893.1 3071961.4 1461146.5 912198 1921384.2 971235 1087438.8 0 0 3026677.6 3716986 3149192.4 1218025.8 2792936.3 1944026.8 489961.6 2051153.5 919983.5 647112 877627.1 4593592 777724.2 477314.8 588776.3 967013 1357630.3 2763135.8 2346965.9 2541113.3 1066008.2 755187 4064718.8 556855.4 1346187.5 1755208.9 0 1191266.4 0 1089467.8 3377548.3 752162.3 1370614.6 0 2400776.1 1644981.7 792589 1817888.3 1159206 0 1116214.4 0 313171.3 1065360 1338587.5 1465960.1 1167778.9 778603.7 431798.8 52071.2 805318.3 1052608.7 0 1960567.3 1244025 1409801.7 1856012.8 2702899.6 2921197.9 1000447.2 816050.3 1339515 1989106.6 1367332.9 4624590.5 684375 955255.1 1544952.8 1848675.7 509243.1 560934.1 605364.2 1482122.1 4687352.7 1345712.8 1276243.4 2521947.6 3434862.8 1965718.6 2130948 173269.8 0 1475468.2 1450229.4 928730.5 1943073.7 742077.4 2483067.8 0 3239305.4 1111042.3 1484135.7 1822958.3 2838244 513.2708_41.3 C07550;C10591;C12243;C17804 Mivacurium;()-Elaeocarpine;(-)-gamma-Lycorane;Clematichinenoside A M-2H;2M-H;2M-H;M-2H Multiple InChIKey=ILVYCEVXHALBSC-OTBYEXOQSA-N;NA;NA;NA 513.2708 41.3 4;4;4;4 513.3027_281.1 2014057.3 442663 396451 407684.5 340534.7 314765.6 547692.1 393652.1 322432.7 532653.5 488964.1 389013.2 345287 453827.7 476819.3 364388.6 434862.1 194790.5 345762.9 1738956.8 218761.2 390399.4 366970.7 273532.3 363306.1 509450.9 483623.3 256143.5 947270.4 235067.2 1177274.7 553297.3 136671.1 242645.5 671150.3 314686.1 469770.5 508200.1 397822.9 2502864.3 365751.8 943376.1 1039030.5 593244.5 640583 447616.8 378621.9 297583.5 379509.3 338542.5 709702 767558.7 969708 371954.5 614002.7 561169.8 869686.1 657767.1 367669.3 604177.5 709221 583623.2 363875.4 352151 447729.2 2182830.2 369748.1 345168.3 522114 385950.2 958864.3 551933.8 120872.9 355008.7 391346.8 106677.4 14691.9 533445.2 651727.8 677864.1 346346.2 431723.3 1568319.9 196594.9 231608.7 664456.9 430731.5 531033.3 877834.4 398282.6 627799.4 499294.1 452968.5 692895.5 308750.9 236367 661421.1 515917.4 426398.1 283716.8 293425.3 296314.4 286767.7 319084 349309.6 452351.3 1093673.5 308275.1 451017.6 3189877.9 402228 324481.5 426878.8 401544.2 775004.3 387922.2 620044.3 447384.4 894843.1 549961.6 375380.2 488535.9 496667.7 1122122.2 489172.1 648474.9 727556.6 336525.8 765030.7 299276.8 335958.1 775619.3 1367381.3 628109.9 290585.1 305399.3 513503.9 824984.4 499099.6 732526.3 334722.6 383000.4 309101.6 302280.2 849292.1 722142.8 344697.4 235092.5 176301.9 214377.7 424123.4 207396 280216.6 401570.6 940470 315300.6 482460.8 585386.8 831395.2 507507.2 560682.4 517423 400961.4 724768 464699.2 3385190.5 136645.8 495226.5 540277.4 515440.7 469911.4 1013706.2 279992.3 602948.6 399788.6 380741.7 339401.1 599729 563758.2 490047.4 919679.1 406427.1 441064.2 443481.2 465520 467516 611770.9 833576.9 316862.3 560093 455553.3 433319.3 454024.6 486528.5 649989.7 423580 886518.2 234528 290007.9 92452.1 0 282730 327683.5 532169.5 766165.6 467641.3 651622.8 425314.4 890522.1 646993.5 5401.2 856303.9 1906894.6 321611.1 347440.5 598781.9 727699.7 919420 222015.8 152231.3 779588.6 438051.8 161649.3 608155.5 750604.6 663757.5 579082.7 802305.9 1124757 497796.6 292713.9 1400580.3 851022.1 129656.7 623708.5 316660.9 1024338.9 1284760.6 652152.3 301068.3 458382.7 680641.2 361935.3 48172.1 363806.9 233711.8 169491.7 513.3027_281.1 - - - - - 513.3027 281.1 4 513.3028_191.1 18366811.2 16769550.9 19145793.1 18181493 12277223.5 12408734.3 15511206.4 24745181.5 9540752.2 6807110.5 21159857.5 18013886 12726199 21595613.6 15702918.7 13913059.6 10316619.7 18248307.7 14820126 21007916.7 3563407.4 11492760.4 13652468.2 16955510.5 27072055.6 20744446.6 20947947.6 9782869.3 11226905.6 20454334.3 11969173.4 25709918.7 10432813.4 2960513 28160026.6 9558640.8 16286878.4 25029347.7 21664691.3 19852125 6466026.5 19959425.9 13959552.1 17726429.8 7515006.6 14651236.1 15833673.7 18655280.8 18200108.9 17856457.9 22289737.6 17102586.7 17563794.4 17268890.4 19781177.4 37861234.4 9842583.4 9947351.9 13307767.6 13432613.1 24303079.2 20343432.6 34980021.4 19161997.3 25268566.4 14544693.8 18275828.9 11516791.5 12953795.9 10286225.7 19689510.9 15777747.3 9787851.4 7989075.6 17922909.4 17984525.3 13831592.9 10051174.4 14576173.6 11240402.7 12766458.8 10841241.2 16325927.5 12484748.1 13765550.7 18303431.2 13334027.8 15608716 15303361.6 9530287.3 29387797.3 12657964.2 23039500.3 7973473.1 12767466.4 15181843.5 17154226.1 16702025 16309574.2 18186176.6 20688673.2 19202258.8 18878744.2 12954245.2 11032917.9 11391539.6 26052911 15649532.5 16710430.2 15056265.7 13426499.7 20739673.2 14815187.4 8497307.7 11289942.8 10411033.6 16360168 13904797.4 16743010.2 10727637.4 20414106.3 15355908.9 15318093.4 19648028.5 10441998.6 28513097.6 8944323.9 12873509.9 10116488.6 13450985.8 20667045.3 13032029.8 21145022.7 25477711.2 19689750.7 13010995.1 25071964.8 2292502.4 9788645.7 17047388.7 21066321.9 9757660.3 18204423.1 18258140.5 23987865.4 27339088.8 19678346.3 19192507.9 17167557.6 20436194.4 19649730 17313848.8 13037117.7 7126653 10386879.8 13702738.7 17311145.7 17209230 14878724.9 27489960.9 13014099.7 23200384.4 17883773 10914017.5 13146424.4 12330272 8522886.2 21487615.9 13088778.7 15649610 9611050.5 6200749.1 11806347.7 19491484 18113219 6374832.8 14832025 27591479 9528267.9 25367047.5 13894884.2 10526298.2 20862001.9 5810096.1 14164619.8 22918058.6 25215106.8 7188793.8 9260315.1 12106976.7 22562207.1 19834912.3 19472506.3 17229062.3 19813085.4 25058844 23924389.5 15246869.7 20197001.1 19874222.9 18791241.5 18981480.5 12829704.3 14626316 13380127.7 14952827.5 11788230.2 15346153 13424396.6 7912369.8 19962124.6 20469885.6 13793202.9 20493801.3 26710753.2 7900333.1 14981648.7 5395807.4 15823942.7 13377681.5 10392152.7 13296950.6 18276030.6 17549288 12044796.7 19653053.9 10603046 27136311.2 23051284.3 9188433.3 5421200.5 10154445.3 19492399.5 24258858.4 12967377.6 7543214.7 13854418.4 24167564.9 10976563.5 13637806.5 29210261.4 25007078.6 9811093.1 18744524 17988719.5 21997373.4 21027730.3 513.3028_191.1 - - - - - 513.3028 191.1 4 513.4781_255.4 9579235.4 6629643 11109703.9 10942119.6 9160590.2 6458726 2267045.9 7402510.4 10267228.9 51803009.6 18763971.4 7130075.8 9399722 3413389.3 6041557.3 9543278.5 10631566.4 14283289.3 18693147.1 24096501 47807813.1 9323905.5 1698359.1 6500751.6 13537755.6 11478051.8 10121106.5 12790788.2 11145444.5 14769361.7 14922865.6 10986271.6 23493176.8 19152687.1 6013204.7 10289850.3 14185584.7 11258873.1 2211181.3 20344205.8 529419.6 11715935.2 24914829 11166962.7 18644589.6 2531845.8 12044825 4406289.4 8872535.7 8520033.9 4920489.8 7953462.3 18642321.6 17332511.5 11453767 9184500.7 40295214.1 26900696.5 5213779.3 12269831.4 12784672.8 23898290.1 5809195 7363195.5 11855526.3 21527142 4047.8 3503095.7 17258625 25074749.8 19057601.9 22427634.2 3197516.1 10122342.3 12046166.3 12143706.6 307052.1 3238398.8 25223639.5 21988712.1 7067621.3 7841762.2 13951252.6 6389037.4 3582200 0 6496774.4 1876765.6 8460501.4 9823379.7 604870 4973118.8 3850167.3 2818087.7 12824856.1 19929361.8 33040142.6 9800705.3 9357394.5 3192927.7 3264063 8658879.8 8639051.9 1401009 35268118.5 8679721.8 15284193.4 9194144.8 29472350.1 22387928.7 3168757.5 10701346.9 13871787.7 7582577.6 43500111.6 1788542.2 18580926.8 11014676.6 14888796.1 13137485.6 0 21798735.9 10477448.8 9193837.3 14752690.7 24735833.7 13909794 4192509.1 10172938.6 6004859.1 856130.6 25839688.7 14564893.4 19684972.5 5026338.5 3615017.1 6248630.7 0 9673338.2 16726102.4 1476820 10176842.4 0 0 6525522.4 16844582.8 16355738 16342147.2 5597977.6 5286494.7 13819246.3 11827405.7 3820359.8 2222303.8 22278324.8 2477357.5 10636723.7 7191838.9 6345720.6 13807473.8 5357446.1 2588786.6 7557996.5 24000126.8 12506961.8 26904003.9 15459389 14661586.3 7679152 6695543.5 10550272.6 1705718 3986449.4 13795432.5 12108033.6 3481975.7 31210169.7 2821503.3 34788421.9 8201686.8 11757692.4 2280583.2 4573097.4 26774242.6 25273233.5 8619790 8021236.9 4133877.4 3922473.7 19263062.9 0 5660183.3 16737652.8 26262374.9 24957467.7 3326595.6 23325529.4 21999623.5 4392058.1 5145809.7 11898360.7 11863679.3 22857518 18686137.9 4209306.4 9938736.9 15443466.5 4016750.3 2567096.1 8178190.2 5603310.6 11675798.4 12919477.1 3214242.5 13967896.4 5843907.6 47375761.3 13589372.9 9334288.2 7506581.2 29327768.9 12209529.9 10326018.9 10303887 20209330.8 17117800.9 4697846.7 4435811 17926745 7954088.4 34046671.5 17973439.9 6456546.7 12141113.7 0 9836319.2 0 19576173.4 10842593.6 11476874.8 0 14874136.2 3759955.4 9801878.8 9933324.4 4039530.4 6754083.7 513.4781_255.4 - - - - - 513.4781 255.4 4 513.8313_149.6 0 0 0 0 0 0 187304.8 64925.8 107493.4 142694.3 0 142745.2 78865.6 86354.4 58180.4 54479.1 70949.6 175374.9 99343.8 81145.5 85238.8 67228 81233.4 85840.3 81307.3 0 0 0 0 96308.3 79871.5 78754.2 82658.1 97030.8 158691.3 167026.6 84314.7 294325.7 25264.7 83148.2 48233.7 72277 106255.7 35609.9 72726.5 0 130816.5 83188.2 0 0 0 0 0 0 94058.7 106604 165584 76641.6 75920.1 95860 74981.7 103560.9 139226.5 89167.6 17102.3 78264.3 0 110351.2 87043.4 107956.6 0 237368 65865.6 13865.9 0 0 167296.9 98252.2 0 62202.8 33660.7 26956.1 186721.1 61812 71554.2 81291.3 101161.9 81047.1 49085.6 127261.6 139563.6 66289.6 165362.2 107288.9 69370.2 121186 164249.9 0 0 0 0 0 0 93754 0 95425.7 81381.1 106302.2 65196.6 70090.7 94246.6 52550.3 119420.4 92409.5 111053.3 174966.5 81535.9 68474.1 97122.9 66808.8 63609.5 98010.3 63675.6 0 87197.8 191243.5 75624.5 79430.8 71224.9 48321.2 36212.4 76371.9 100816.6 73718.3 98223.1 102176.9 57211.7 144320.3 85841.7 105995.4 79195.1 73658.8 99530.1 263728.8 101592.2 59726 0 0 0 0 0 0 127195.5 192943.4 76808.6 79668.4 61408 65718.9 65936.5 59380.5 57370.2 66588.7 80810.1 114945.1 96523.9 166775.6 36813 57309.8 77832.6 49533.8 98566.8 100758 94220.1 0 0 75113.5 80552.4 94562.4 134651.6 112965.5 77552.2 68639.5 62668.3 318912.4 137049.1 88934.1 177838 96115.2 72471.2 51503.3 100737.8 90638.7 127084.8 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516154.7 549897.1 995505.8 354185.9 256016.8 256461.3 139013.9 253115.4 347005.6 594584.5 528071.3 488780.5 532905.4 523348.8 524594.9 543858.4 559023.5 478125.8 460192.3 598847.1 472109.4 579088.6 484597.7 402548.1 549435.9 530601.9 980205.4 482224.2 506432.2 108756.3 101042.8 465156.1 577781.1 550949.1 583435.4 552885.1 558772.5 597184.8 481039.2 418604.6 471688.5 0 473231.1 469311.2 479898.5 468583.7 488355.5 465951.8 453881.7 492544 421557.8 489519.8 661695.3 440468.4 513.9955_19.3 - - - - - 513.9955 19.3 4 514.2801_52.8 1662210.5 1925669 438271.9 282084.6 1762765.8 0 6101157.6 1018265.5 0 0 13067204.2 1726691.5 0 0 0 625501.8 0 0 3646019.4 0 2683531 4708359.4 6576932.2 6310446.5 0 431082 384933.7 2651182.8 0 3490120.5 0 0 1835927.8 3103487.3 0 0 2565498.5 841498.8 26365766.7 2984564.5 0 0 0 0 2579667.7 0 1705609.3 0 17038 0 5202753.2 497336.6 0 0 0 0 0 0 3270257.5 288246.9 1178312.4 12943167.2 438707.5 972906.7 2175089.2 4563341 0 3981375.8 1257642.1 2103557.7 6524405.5 0 377867.5 349459.1 0 0 7486030 1766625.2 0 0 0 10753765.4 0 8806247.6 4199895.4 0 0 2551123.8 462137.8 906550.5 8222036.3 0 293476.7 2485779.8 248790.6 0 0 0 0 5062609.7 1012174.7 0 0 1856341.4 1244995.5 4766461.4 0 0 0 0 0 4124970 0 0 0 5976667.7 0 9242208.3 6941467.3 0 951681.8 0 0 0 0 0 1374592 7475767.1 5169541.9 0 9369177.1 4429281.2 0 2933562.5 0 4559167.2 3258308 3558588.6 8688547.6 8839122.4 0 1564836.6 0 0 0 1078531.1 2263645.3 4244202.6 3913534.8 148734.4 0 0 68983685.8 0 1825898.2 0 0 0 0 0 0 0 0 0 0 0 0 0 473018.6 919011.3 0 2032214.3 0 0 0 0 0 0 0 0 0 0 0 0 4324328.7 0 0 251325.5 0 0 10163.4 0 56589647.3 0 0 0 0 59055.5 241964.5 7460227.9 504871.3 547264.9 7893706.5 20321.2 749988.2 17391637 7467729 1833099.9 1374040.4 567241.3 1993009.6 768309.3 1277562.4 0 0 1174218.5 240302.8 1881543.7 0 0 0 352746.2 173654.9 90136.4 852936.3 0 10756121.4 0 4386362.4 0 0 2325173.8 2811035.7 0 3256223 759529.2 628919.2 15001.6 402841.2 1031095.8 3166413.4 0 878975.3 170885.5 213262.7 5973792.2 929947.2 514.2801_52.8 C05122;C15516 Taurocholate;Taurocholic acid;Cholyltaurine;Taurohyocholate;N-(3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine M-H;M-H Multiple InChIKey=WBWWGRHZICKQGZ-BKXUXKPJSA-N;InChIKey=XSOLDPYUICCHJX-RBPXSRGGSA-N 514.2801 52.8 2;2 514.2994_191.4 48855.4 0 0 0 76608.7 102692.7 95223.1 0 11221.6 0 97116.7 21330.3 10908.5 0 48997.7 0 11268.4 42000 95079.7 47205.6 0 0 0 0 84719.1 0 96042.5 25464.9 78360.8 181185.2 0 77893.7 190262.3 0 0 66665.5 94352.9 0 0 0 9209.3 0 57299.2 114387.1 0 0 21484.9 111956.1 35943.6 137073.5 166806.8 152324.1 0 0 0 329105.3 48696.5 63020.3 0 0 67874.1 130346.3 0 74428.3 186051.2 85816.4 45467.4 0 77603.4 49287.8 39269.3 72541.3 20182.1 0 44535.6 0 0 0 0 26949.9 0 0 0 75045.5 0 0 0 0 49272.4 65523 0 32142.5 0 44255.8 46958.4 0 0 0 72866.7 0 0 0 0 0 0 0 0 0 0 0 0 0 22660.8 0 0 0 0 0 0 25379.1 0 22448.9 61043.5 0 0 0 0 101917.6 0 0 0 0 0 0 0 0 0 0 0 0 0 74809.9 0 86101.7 0 0 0 0 0 0 0 51741.1 0 0 0 0 0 0 0 12852.1 0 11402.5 39197 0 0 0 26747.3 0 0 0 0 0 0 0 0 0 0 0 108067.3 0 0 125555.4 0 0 70711.4 77203.3 32525.6 0 0 0 0 135559.6 0 0 245085.1 0 0 0 0 0 0 0 0 0 0 122712.2 0 0 92495.2 0 181225.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74889.3 34155.7 0 0 0 0 0 0 0 0 0 0 0 0 0 514.2994_191.4 C12065 Tiamulin M+Na-2H Unique NA 514.2994 191.4 4 514.3047_198.8 2753409.9 3080946.5 3537703.5 3456569.5 2132623.1 2325489.5 2608937.8 3969132.5 1868518.4 1548068.3 3696453.2 3168302.4 2197075.4 3682803.5 2691365.5 2623311.3 1986969.5 3008888.6 2847242.7 3537267.7 1021777.4 2260178.1 2426405.4 2976179.7 4522965 3993370.8 4056723.7 1820557.3 2241399.7 3745982.7 2213750 4090265.4 2225894.4 1120888.6 7550269.9 2013503.9 2969896.5 4047002.1 3666462.4 3271207.5 1297534.4 3377883.4 2298083 2961164.5 1726469.8 2634060.7 2748956.2 3078231.4 3394302.3 3494302.8 3624888.4 3298440.3 3622534.4 3545044.9 3445131.9 6496435.4 1789502.1 1909344.6 2342389 2498710.7 4422545.4 3621309.4 6173486.6 3380062.8 4179695.2 2824465.7 3531884.7 2181980.1 2248792.7 1814175.1 3384560.3 2906595.5 1948609.5 1381574.1 3591560.7 3605277.5 2474832.3 2019583 2556503.4 1893883.9 2412449.4 1851648.2 2918909.4 2058836.2 2474734.4 3546817.2 2204457.7 2757085.7 2552387.7 1603039.5 5408776.7 2341440.8 4070942.6 1506701.5 2111648.3 2424968.1 2848945.1 3318252.1 3222568.8 3452198.2 4093567 3539329.4 4121100.1 2591901.6 1700369.1 1788915 3308014.7 2670052.8 2818425 2562881.4 2244955.6 3554765.2 2393911.9 1590690.5 1791369.6 1898301.2 2724184.2 2697576.5 2736975.5 1604893.2 3734872.9 2759226.7 2549654.4 4217159.7 1553826.6 5264009 1861829.3 2033214.2 1514656 2254562.3 3851031.6 2186072.4 3710954 4612099.2 3474282.7 2174814.6 2323123.2 777954.8 1613532 3262534.2 3469662.5 1919121 3312027.4 3785604.3 4253517.3 4909340.5 4189424 4271884.5 3454679.6 3769001.3 3710640 3088396.3 2322796.6 1279609.6 2787590.6 2336119.6 2975238.8 3273313.3 2675024.2 4736502.2 2328959.1 4178570.5 2717109.8 1930809.9 2382526.8 2351909.1 1537056.7 3757104.2 2259429.5 2717051.2 1700451.1 1113081.6 2058253.8 3462279.5 3220521.2 1121536.1 2239678.8 4824646.2 1924942.9 4515698.7 2491997.9 2004564.2 3744528.6 1056014.9 2537440 4120168.7 4581430.4 1368403.9 1554178.3 2185240.2 3986671.9 3668862.5 3104803.9 3085768.2 3649433.8 4449325.9 4155633.6 4128727.1 3571895.2 3622233.3 3288898.6 3384174.1 2325474.3 2648787.5 2383205.3 2725000.8 2113479.2 2801328.5 2563902.3 1379791.1 3536248.5 3657436.7 2509167.3 3704692.1 4785749.4 1492397.3 2626777.9 1037463.2 2859574.1 2324695.2 1838218 2387793.5 3299221.1 3146963.2 2128193.2 3509989.9 1997575.6 4873935.9 4164594.6 1726906.8 1000414.6 1810162.1 3367497.5 4294769.2 0 1481933.2 2517192.4 4202808.5 2028990.8 2411441.7 5238481 4489719 1763512.4 3378700.9 3225728.7 3854499.1 3793479.2 514.3047_198.8 - - - - - 514.3047 198.8 4 514.4817_255.8 933038.8 591984.9 1210671.3 1334518.2 777261.7 576540.1 20278.3 726095.1 1061333.1 6041190.4 1751633.9 660894.4 888677.7 50539.3 485908.3 853756.5 1067893 1506131.6 1723083.9 2376486.7 5665428.3 737493.7 0 482370.3 1277084.7 1149067.8 913543.5 1168766.8 784696.1 1418711 1617396.4 971124 2457074.1 1694181.8 266576.5 842438.1 1127674.8 881400.3 33267.8 2167008.8 0 1066633.8 2709679.2 1073215.7 2073782.8 40995.6 912252.2 296158.7 789411.7 685729.2 323249.5 645132.8 1898009.6 1643776.6 1016734.8 885640.5 4470012 2474297.8 72090.1 1124632.7 1263620.1 2300519 327099.8 698480.7 1133293.1 2272599.4 1432502 0 1829091.2 2464542.9 2182065.3 2858984.4 0 839788.4 1258642.9 1148572.6 0 0 2427759.1 2197295.9 243371.6 529404.8 1323807 364232.9 0 0 194272.2 0 287754.5 837210.7 0 0 0 78574 1089711.6 1759559.1 4111750.2 826848 960190.7 5630 0 565481.2 535624.8 0 3806441.6 504554.2 1368816.2 404266 2977822.7 2425599.5 0 552924.7 1326482.8 198532.1 5207839.5 250168.4 1600576.5 903498 1507957.9 950952.3 0 2109953.2 976852.1 587263 1492569.6 2521805.5 1148847.3 0 790045.9 65079.8 0 2802657.1 1397752.4 1781616.9 172084.2 0 201781 0 708330.1 1353272.3 0 703417.7 0 0 281061 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0 0 3490937.4 0 0 0 0 0 0 0 2331442.6 3320434.2 3983201 0 1820352.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116112.4 2053202.2 0 0 0 0 0 0 0 0 0 0 0 0 0 3041521.4 0 0 3195975.5 0 2099695.6 0 0 5651196.3 0 2591651 3060252.6 0 0 0 2389065.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404074.5 0 0 0 0 0 0 0 0 0 0 0 1773356.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6038860.6 2036359.4 2028483.6 1118983.9 1653719.2 3539121.9 0 0 2851092.9 0 0 2817670.2 1948723.1 2083226.8 0 0 1731532 3352620.8 0 0 0 0 0 0 0 0 2421364.2 1610221.3 0 0 0 0 0 2923854 0 0 0 0 0 0 2502863.9 0 2874891.5 0 0 2145370.5 3818130 3500085.6 0 7212371 6334316.9 3344494.1 2895228.1 0 3433607.2 0 0 0 0 1857154.6 0 2009616.8 0 0 0 3937233.5 0 3874236.6 0 0 0 2856314.9 3848576.9 2264124.2 2412046.3 3508755.6 4697441.7 2259923.8 1839857.1 0 1613527.3 2387221.9 0 2244072 5255011.4 2028066.7 0 0 1633018.2 0 0 2176732.5 1590621.1 2021644.8 2172441.5 2147782.6 7749105.7 3859805.8 5711371.4 0 514.6127_24.8 - - - - - 514.6127 24.8 4 514.6571_22.1 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9397466.8 10913267 8107126.5 9382804.6 7636201.5 9759544.7 9043706.3 9566951.2 7847429.8 12950734.1 7754913.9 9769218.5 8515064 11468383.1 8045245.8 7423115.1 7689527.6 7323578.6 12105691.1 8075894.3 4491409.7 8971792.1 7810902.2 10365627.9 7206761.4 9253931.2 7073410.6 7482940.2 8027065.5 8884163.6 8473870.6 7295625 8160876.6 6960657.6 0 8100822.9 6922881.3 7161177.6 8037393.1 5947778.4 6161095.4 8721688.5 12057930 4672987.4 5049957.7 0 0 4432356.3 2354632 7772436.6 8449233.8 11598666.7 8446432 7490764 7421146.4 6139285.3 9449774.1 8232919.2 7294828.1 9261619.1 9577599.5 12669520.3 14868460.1 7993573.9 8801352.2 10109059.7 10103868.6 7414632.9 9686774.5 9382463.7 4993644.2 3779416.5 8709541.7 9577177 9292799.2 7653215.9 9005154 9107151.4 8077203.3 6372190.6 6767417 6483155 7211924.3 8299635.5 6904811.4 7103484 8225051.4 7274239.4 7566407.6 6454119.6 8129500.2 8387984.8 8089403 6613477.6 5230358.2 0 0 3277228.5 2853371 9624607.1 9948368.2 9239409.2 8522792.8 9120826.4 10934948.4 10186346.3 11084944.5 9349811.5 9653858.1 8911621 7032416.7 7945805.9 10080055.8 8853652.5 8597521.4 9159920.6 9518657.5 7614141.8 9338531.4 2515705.1 3964569.5 7822190.1 7261143.1 8894975 7770815 7352197.2 8547732.8 8382150.4 3525031.7 7290992.2 9580546.3 0 6108860.3 8583180.8 6399638.4 9814690.7 8597105.5 7912676.4 7070057.2 8225192.3 0 0 0 8706705 514.6571_22.1 - - - - - 514.6571 22.1 4 514.7404_24.4 0 5791012.7 4412791.2 3985189.3 0 3076395.1 0 990725.4 2487568.6 0 0 2710604.3 0 0 0 0 168030.5 0 0 671575.9 954582.5 61655.2 2575872.8 0 1087640.2 4774169.6 3763127.5 3704084.9 0 2132017 3233228.1 0 255660.5 3374075.9 0 0 1881398.2 3715956.8 0 0 2412659.4 0 0 0 0 1016826.5 0 0 5767741.3 5014952.9 5161242.4 3434038.6 3414361.5 3030643.3 1587427.3 0 0 0 0 0 53527.7 0 4248969.6 0 0 1730088.7 0 0 112280.1 0 0 1448749.9 0 0 3405454.4 3459783 0 0 0 0 0 0 474565.3 0 1251499.3 0 2079143.2 0 0 1095866.4 0 7828047.9 1557273.2 0 0 731721.9 2630556.5 4225913.8 3685982.7 5731233.2 3527930.9 3815739.4 4382188.7 0 48387 0 0 347195.3 2239337.7 0 0 0 0 0 0 0 4196540.8 911600.4 2489014.7 1864350.4 0 878517.9 0 3241226.7 0 2973453.5 874653.4 0 0 2564227.1 0 0 1392596.8 22716.6 0 138488.7 0 0 0 2732440.7 1052351.5 2160596.2 0 4408650.6 7657557.2 0 4858490.6 4698037.7 4470320.4 5762095.9 5152647 5596154.4 1008925 0 0 0 848176.2 0 2787992 1886718.8 988516.4 1707902.7 0 2165652.3 1447457.9 1552975 1347308.6 1035338.2 1223357.7 1344238.8 0 0 901135.4 4737338.9 5642911.5 699642.7 1352392.1 0 1380387.1 0 1475942 794902.3 5251875 0 2387526.8 0 0 0 2517392.9 1718142.6 0 2061843.5 0 0 1334253.1 1476824.4 4960230.1 5470196.6 7449980.4 6974358.1 4310642.6 3893843 0 0 0 0 0 4601379.2 206908.6 0 0 0 2058642.8 0 1922317.5 0 0 1934412.7 0 0 0 1378706.4 4545413.2 3984499.1 0 2144961.8 0 0 0 0 0 2233959.3 0 3099232.9 0 345902.2 0 2123368.3 0 0 317014.6 520617.7 0 3981554.3 3738885.7 5109318.7 487662.4 514.7404_24.4 - - - - - 514.7404 24.4 4 514.8186_135.1 0 0 0 0 0 0 117982.7 95894.5 76939.3 61902.8 152433.4 55934.6 0 0 0 87183.4 131344.2 0 0 134418.9 33666.3 0 131826.2 0 73066.4 0 0 0 81239.4 173979.8 65897.9 0 95489.9 58269.3 82656.9 72572.2 40594.3 54170.9 0 0 0 0 0 0 0 0 0 0 78712.7 40881.4 0 0 0 0 0 0 0 0 89194.5 0 36920.6 83999.2 98372.9 0 0 126946.3 0 114649.9 33559.3 0 0 162188.9 0 0 0 0 0 0 0 0 52573.1 0 0 55607.3 0 0 102587.7 0 0 0 0 102020.6 47499 97328.3 0 90981 74441.2 0 0 0 0 0 0 0 0 46873.7 0 0 0 0 0 43997.1 58103.3 0 0 0 0 102368.1 0 98221.5 0 0 0 77196.4 0 117700.1 0 83192.1 0 115886.1 80586.2 0 0 0 81774.9 93696.3 0 56379.8 155433 48684.9 0 0 0 0 103632.9 0 0 0 0 0 66477.5 48575 0 0 135602.7 169813.7 0 0 65249.7 0 51372.1 91798.5 0 0 145116.1 0 0 0 0 54790.6 73956.3 0 0 93944.6 0 0 73863.9 0 0 0 0 0 0 0 0 0 0 0 0 0 48331.3 0 0 0 0 0 0 128999.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125857.4 0 0 0 0 0 48083.5 0 0 0 0 0 0 514.8186_135.1 - - - - - 514.8186 135.1 4 514.8639_138 85383 0 0 0 72980.3 103259.5 138158.3 93708.9 176542 41747.6 50383.7 94460.2 120830.3 75771.9 27722.1 95182.8 58116.3 67294.5 58967.6 300725.9 67653.9 121084.4 302640.2 85183.1 147353 27257.8 47473.5 69838 117303.5 74375.2 86854.7 54079.9 50549.2 97489.2 334977.3 93863.2 57673 73366.6 58835.9 103652.3 127901.9 162944.2 136269.3 275659.9 189608.8 101978.3 102140 215552.4 53911.8 40029.8 0 0 0 0 61564.9 134186.8 0 200447.1 79282.8 108295.9 148541.9 84230 94793.4 226172.3 127148.4 113232 76314.1 71437.1 117624.7 47896.2 49858.1 77023.7 89868.8 123467.5 0 0 0 282365.9 0 0 66713.6 0 256240.9 146189.3 93651.7 104662.4 137714.6 152963.5 44388.4 120354.1 100153.9 128902.2 109407.3 120062.9 142111.3 132497.7 91654.2 0 0 0 0 0 24855.7 0 127943.8 127816.9 96249.4 92880.1 105784.2 73664.7 111556.3 74765.1 47534.5 94420.4 56790 85792.1 43153.5 148149.8 82909.8 132312.3 100141.6 88599.3 94210.3 32434.7 105273.9 83006.1 351945 76645 82723.7 121544.5 116006 94100.2 80861.7 67457 105056.3 67620.2 88443.7 234411.5 102461.2 119377.7 114053.8 118486 79153.5 225729.3 57789.7 81997 0 0 0 109946.7 19970.3 30700.7 82851.9 86140.1 372542.5 294728.6 128581.5 31946.1 77345.1 103546.6 110590.1 99353.5 67225.2 82376.7 78323.3 155679.8 122507.2 94692.5 108097.7 117430.5 70816.7 89981.7 110439.3 17875.3 20332.9 110593.1 111129.6 101562.1 66855.6 104585.6 0 114954 90460.4 96794.2 88677.8 208067 81378.2 75928.3 0 98031.7 127517.2 149173.2 106653.9 110232.2 97632.6 45387.3 0 366236.5 0 0 0 0 262309.5 42585.2 106257.2 0 116784.4 110016.9 91011.3 0 100711.2 42934.2 61236.3 0 0 0 55913 53377.8 0 0 289973.3 67115.1 11941.8 0 130713.2 52463 107737.5 54162 95005.5 42547.2 159696.2 153223 73298.5 147065.8 310441.6 0 82008.1 106285.7 80915.3 72535.7 202402.9 118711.6 163263.8 27141 0 0 70921.4 514.8639_138 - - - - - 514.8639 138 4 514.8662_20.6 660523.7 0 2282744.3 896321.1 1076368.1 2368289.8 612292 1670865.5 2069114.6 543723.2 700351.9 3132456.6 1007849.1 1954883.7 275428.9 2922686.7 1905895.2 1387472.7 1348807.7 2484032.6 1529679.6 2708006.3 1652585.8 1670274.4 2209672.1 292610 382533.5 1254008.9 2429584.2 1647525.8 3753763.9 1027806.8 1431502.3 2078583.2 308324.6 2440957.6 1814082.5 1474604.1 2596495.2 1020137.6 2405943 3074859.2 1844034 2369297.7 1504986.3 1436294.3 3187705.6 4172396.1 369224.1 434116.9 402060.4 0 168940.7 463056.1 545067.4 0 2790719.9 2393938.9 1414332.4 1262024.5 3684335.4 91094.2 260544.8 385034.9 2167828.8 1252142.8 1440509.1 811622.1 2152009.9 817808.9 1650420.3 818292.5 2942105 1955032.9 910615 1470108 2399673.3 2138871.8 2115813 2699166.9 2713083.9 1782980.6 2281285.1 2243753.1 2554129.8 2780803.2 2087970 2774611.2 1280065.8 1851926.8 744032.2 2638215.5 2222414.2 2539051.8 3700569.3 2954993 1368868.8 183860.9 501364.3 0 218140.8 524387.6 371690.6 3782126.7 2620769.4 3257636.6 902292 1629800.9 2530803.8 1938537.3 2148981.6 621703.2 1541306 2501326.2 2126304.9 2494669.4 798282 1620581 1708288.7 1427265.6 2296512.9 2008550.6 3089504.3 229807.6 2434071.5 2895006.4 1298305.4 2465442.5 1334070.1 1893616.1 2320930.7 836423.4 1396338.1 1968278.3 1192521.4 198491.5 3052919.4 242491.1 2174558.4 2241385.8 3700544 2970260.1 1894104.8 2261239.6 934626.1 671561.7 289860.8 0 217472.3 0 0 0 2536928 2378898.7 619054.8 3771796.5 2236049.6 1405759.1 611019.6 2181433.9 2357481 2159751.3 2038448.6 1245363.6 0 681823.5 2419018.2 3171598 2141420.5 3079875.7 1498808.3 2685597.1 2531224.5 87492.9 0 1402780.2 2422326.2 2091584 1688986.2 2889169.6 1436488 1851273.5 2479248.2 1140551.9 2079250.4 1341720.1 1534738.2 2907023 2592807.2 2616884.7 2149955.1 1992948.4 1688245.3 2075105.8 2193346.6 1752046.7 73414.7 55616.9 0 0 508560.3 245356.3 2890983.6 529603.8 2920714 1350317 1730556.6 2196982.7 1602220.1 1949139.1 2134226.3 1450041.4 2721869.5 1886935.4 2594409.1 2840100.8 2596787.5 0 1921752.7 1514099.6 2081141.2 2581202.9 397612.8 52248.3 585890.6 3465661.3 2272649.4 2147965 1646122.4 1933233 2701890.5 548999.3 2127930.1 2206960.3 948957.2 2408821.4 1623368.9 750611.8 2042404.9 2358350.5 2950739.6 2587496.7 3181241.6 0 203535.2 0 2248290.9 514.8662_20.6 - - - - - 514.8662 20.6 4 514.9934_19 151219.9 693742.3 0 0 76850 174681.3 1217032 77194.9 114246.1 116629.7 597485.8 224673.8 182890.2 226446.7 277495 328919.1 120870.1 97264.3 271270 323635.7 190971.5 416357 127675.3 1053253.6 294034.9 187134.9 531979.9 373254.8 139282.9 190135.6 94378.2 192042.3 139839.2 129473.4 546397.1 296772.1 105679.9 188154.7 246156.5 87462.1 408523.1 841360.5 1561060.3 131604 86014.6 101229.6 170543.4 159330 0 169558.5 38958.5 0 0 0 193426 139950.6 237929.6 1488178.4 179148.1 188937 736175.2 172486.8 203624.7 227042.8 230913.5 1676267 264725.2 228413.4 296147.8 155654.1 161780.7 133469.8 209719.7 185215.7 0 0 435124.7 320668.1 302037.2 154899.9 270571.8 250560.3 180124 303477.7 210446.5 177800.2 232723.7 164824 155288.8 196337.6 195387.4 245686.7 196336.8 173687 190081.7 199425.6 168614.8 0 0 0 0 0 0 141540 172655.2 196040.5 436890.9 195270.8 322917.7 93321.7 173739.4 118851.1 129537 424632.6 207762.4 251095.8 336338.6 169790.1 570178.5 1761532.1 135867.4 123032.7 429509.2 1219008.2 230597 286715.4 0 624948.7 225163 175469.6 193562 80941.9 426638.8 157574.5 125080.3 148954.1 144649.5 0 187682.4 118116.8 212576.9 219415.8 403902.4 153191.2 192288.1 226912.2 0 0 0 55041.7 99006.5 5595.8 189088.9 118946.6 219602.6 154102.2 583331.8 154572.9 139006.5 191169.2 535283.7 244227.5 246199.9 243076.2 342517.4 220180.7 789254.2 153581.6 240190.5 218030 334590.8 896769 236066.7 115112 84293.9 239626.6 98626 523586.6 116765.9 181589.1 185446.4 386450.8 324181.3 154730.7 1231777.2 1003745.6 253608.5 262186.1 128406.1 397323 121364.7 232282.1 107493.6 133242.8 322823.9 99567.2 36095 10851 1444169.3 0 0 0 626103.9 256821.4 143525.3 230479.8 272148.4 282830.2 178054.2 0 315027.7 235874 360623.4 1328603.5 313587.4 245180.9 136515.8 454727.6 261591.2 659591.1 388227.5 532503.1 0 0 250625.5 172581.3 267310.1 228161.2 1500414.7 291469.6 249276.4 200518.9 589869 205371.7 0 228562 240312.3 219089.2 205110.5 225589.4 168507.4 263335.3 165990.1 24008.7 3526.1 20715.5 168875.6 514.9934_19 C19293 Ponceau 3R M+Na-2H Unique NA 514.9934 19 4 515.2851_46.1 158644 596549.8 0 56140.8 0 1161314.4 3670638.4 670417.4 0 0 2189122.6 0 1787637.9 0 0 0 298757.2 0 0 0 125861.3 0 3218072.6 1288650.9 0 181499.7 248003.5 0 0 0 1188884.3 881415.1 1112263.8 122768.9 0 0 0 0 4945820.3 2006639.4 0 1535390.4 0 0 0 1190921.7 0 0 2097534.9 0 562650.5 97451.7 0 0 0 55685.3 0 0 7620074.7 0 0 1603603.4 0 0 0 0 195083 83383.4 6736237.5 0 634228.1 0 0 484686.5 0 492480.4 438772.9 0 0 0 0 1682352.6 0 1229752 161536.8 603924.1 0 0 0 0 102917 0 0 663788.9 0 0 0 0 0 0 0 0 0 1918102.4 0 84986.1 0 0 1832690.1 0 0 120279.2 0 0 0 1145524.2 2688238.6 1412061.9 830325 0 45978.4 0 0 0 0 0 1012056.2 500772.9 542208.3 0 1058237 5615683.2 0 69715.6 0 3785686.3 113897.2 206836.3 2460774.5 4463619.9 0 0 0 0 327395.2 0 861931.8 0 32826.4 0 0 0 19053226.1 0 108375.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237599.8 0 482155.9 0 0 0 0 0 0 146655.5 0 0 0 0 0 1041586 0 0 0 112094 0 0 0 15385096.9 0 0 0 0 0 0 0 715876.5 0 1499097.7 0 0 3075434.5 0 0 0 0 0 100808.7 0 0 1840331.6 951604.7 0 0 4527570 0 0 0 0 3096981.5 1415092.4 0 1561286.2 1568413.5 0 0 0 0 1225608.9 0 0 473525 0 0 0 0 66169.8 0 0 0 0 0 0 515.2851_46.1 C05122;C15516 Taurocholate;Taurocholic acid;Cholyltaurine;Taurohyocholate;N-(3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine M_[-0];M_[-0] Multiple InChIKey=WBWWGRHZICKQGZ-BKXUXKPJSA-N;InChIKey=XSOLDPYUICCHJX-RBPXSRGGSA-N 515.2851 46.1 2;2 515.3038_122.2 179829.9 189547 257962.1 211269.2 31597.9 0 131419.1 45025.2 0 15659.9 512978.3 60492.2 0 23224.7 0 56500.4 26497.7 34049.4 58201.9 27720 42664.5 63713.8 140517.7 25373 35966.7 341631 275419 107814.2 0 72689.2 31063.4 29528.3 0 0 25483.6 0 35993.8 27351.3 261406 0 223572.3 67043.1 0 47780.9 42928.7 0 42754.9 25224.5 276297.2 274661.9 238318 231203.2 307388 281383.2 70777.3 67765.4 0 0 64372.5 124262 33346.5 201136 157227.6 96311 239574.7 33778.4 0 15287.3 0 0 39892.2 78446.9 0 45833.9 283106.9 302928.1 172653.2 182081.8 21474.4 0 0 0 0 50010.7 22179.4 28815.2 0 36830.3 15261 127690.3 445349.2 0 30165.5 66103 0 110016.8 8266.3 208600 230327.6 269616.7 179551.1 253720.6 178392.9 0 11992.2 219085.9 17392.5 35347.6 0 79456 26132.8 259901.6 0 0 36730.4 0 0 0 71360.2 0 68675.6 5751.9 11785.3 270378.6 429128.9 0 0 0 43296.8 24460.9 64959.8 0 52635.7 287944.5 0 60623.4 29308.1 283352.9 0 0 0 0 0 0 0 0 261090.2 130723 170046.5 107422.8 93394.2 139858.8 0 0 312128.4 61162.3 48467.1 72717.6 24930.6 0 0 0 0 24950.5 0 159025 0 24358 357684.4 479455.6 27316.8 165787.1 0 94879.6 120900 0 17593.7 53923.6 0 65253 0 0 72313.8 0 428755.8 40231.5 37382.9 0 0 26509.7 42734.6 41141.7 0 34081.5 72531.5 93253.5 249530.2 158258 108161.4 250526.5 263122.6 116037.2 0 161100.3 0 0 0 0 145517.8 53758.6 93010.7 111241.1 0 1136.3 23671.3 196391.5 0 0 0 0 106541.4 0 167430.1 55189.4 0 66279.3 196091.5 0 0 66668.3 0 0 0 0 0 0 0 49138.2 342719.9 0 30177.7 22905.9 0 105625.6 107955.7 56632.1 183808.1 515.3038_122.2 C07373;C08796;C08802;C08845 Probucol;Cucurbitacin D;Cucurbitacin L;Adynerin;Adynerigenin 3-O-beta-D-diginoside M-H;M-H;M-H;M-H Multiple InChIKey=FYPMFJGVHOHGLL-UHFFFAOYSA-N;InChIKey=SRPHMISUTWFFKJ-VAWYXSNFNA-N;NA;NA 515.3038 122.2 3;3;3;3 515.3069_191.1 355733.9 304202.3 302751.6 308522.4 268967.8 171443.8 284193.5 399006.6 170907.5 21177.9 209295.3 316116.7 271516.5 436063.9 337437.6 272948.6 197408.2 353289.8 259521.9 599430.4 23421.3 62421.9 269473 183065.1 516658 356901.2 274993.7 113181.2 621444.9 286501.5 278835.5 518185.7 59675.8 0 752016.6 0 278239.2 425365.2 374697.7 318982.2 122598.6 321580.6 223630.4 282588.4 31986 369753.7 292925.7 341442.5 192854.5 186174.9 287548.7 301257.7 307570.6 291173.9 390075.1 776260.8 162004.8 154205.4 0 246539.4 451190.6 364122.1 715103.6 406815 477817.1 187949.5 295757 348874.5 0 0 326727.8 219449.1 0 0 313576.2 392382.8 284549.5 174013.4 197259.1 0 139315.5 0 190803.3 63214.6 127438.1 343790.7 135131.4 209250.8 242239.8 98923.2 605289.4 166327 431840 0 206017.9 294609.6 228801.6 189455.8 215751 274219 417984.8 371168.7 276480.3 0 284926.6 124500.6 545888.1 232750.3 0 176082.9 199206.2 196047.8 102824.5 0 96748.7 69030.6 0 139758.6 353229.8 279783.3 434488.2 130593.4 108329.2 352533.2 0 680586.5 0 215627.8 138097.4 217261.8 354207.8 134677.1 287689 465295.9 327804.3 94561.4 574485.4 0 147570.8 294161.6 404000.3 138987.6 367417.4 326445.8 316490.1 550736.6 300041.9 283774.8 375157.7 335365.4 478890.5 291173.5 212683.1 82011.9 287033.1 171127.8 227978.1 269110.8 275316.3 570118.4 0 541426.5 354003.9 48683.1 164779.6 0 63657.3 406150 174776.6 273519 45720.1 332928 128187.4 347500.3 192972.5 0 201273.9 524312.5 162817.5 533740.3 164569.6 0 362897 0 122095.8 339838 510832.4 0 0 100678.1 444643.4 326453.7 0 294568.8 171791.8 360118.2 396929.8 442108.2 222946 362252.3 304887 246687.2 275733.4 449765 0 0 185172.8 238220.3 105203.3 67791.7 234462.5 341050 336184.3 274256.3 561789.9 49463.1 0 0 0 0 0 118383.8 335335.2 269733.1 0 164007.7 0 588181.7 451793.2 0 0 0 0 449476.7 0 0 0 254625.4 162868.6 0 472625.3 444659.1 0 240363.4 192188.5 163676.1 138248.4 515.3069_191.1 C07373 Probucol M-H Unique InChIKey=FYPMFJGVHOHGLL-UHFFFAOYSA-N 515.3069 191.1 3 515.3236_113 0 0 0 34552.6 0 260485.2 77175.8 0 134683.7 32655.2 0 54758.2 0 34253.1 75824.3 0 0 0 0 44952.6 0 0 90305.5 0 16937.4 25068.6 48692.5 0 89616.6 0 0 0 29814.2 0 0 71018 0 0 28653.4 0 0 60230.5 54117.5 0 89948.6 276899.8 0 15071 28022.7 18469.3 0 0 58426.3 0 0 42438.9 0 0 0 0 0 0 0 0 23657.8 0 0 0 0 0 0 0 0 0 0 244116.1 0 0 0 0 0 0 0 0 0 22802.7 0 0 0 0 102871.7 0 0 29359.7 23230.3 0 0 0 0 0 0 0 0 78257.5 0 0 0 0 0 0 0 66178.2 0 0 0 0 0 0 0 0 136216.3 0 0 22826.2 0 0 0 0 0 0 0 0 0 4364.4 0 0 0 0 0 0 0 0 130253.6 0 0 3675.9 92217.3 0 0 0 0 0 0 0 146996.5 0 0 89374.7 57279.3 0 0 0 0 0 0 0 0 0 0 68185.7 232814 0 0 0 0 0 0 0 0 0 18750.8 0 0 0 49540.2 0 0 48012.8 0 0 0 0 0 0 0 0 6707.2 10887.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144486 0 0 0 0 0 0 0 0 0 0 54165.9 0 0 0 0 0 0 0 0 0 0 0 0 114130.3 0 0 0 0 0 0 0 0 0 0 515.3236_113 - - - - - 515.3236 113 4 515.3735_231.3 0 227195.4 699403.3 882960.3 0 3679339.7 3108636.2 1690952.3 2159812.3 0 741606.9 1993560.5 0 0 2089723 642100.6 290837 0 0 0 593557.3 1679970.6 1998829.6 487143.6 1031263.7 0 0 1327833 3447754.9 739769 902574.2 1857177 2557129.7 580738 0 1553619.2 800599.4 0 0 0 2060772.3 2398298.9 0 354867.6 1435633.2 3976642.8 0 531446.2 556238.1 0 0 0 0 0 1002773.5 593441 379417.5 0 1230130.6 962348.3 0 1081323.4 0 0 0 822479.8 5108260.2 616952.6 1507160 0 0 0 1969962.1 0 0 0 0 2851227.3 0 0 813779.8 1249327.3 0 1227793.4 1289958.4 4674451.2 1137361 0 845929.7 0 0 0 0 0 1402558.7 1335120.6 2036316.5 0 0 0 0 0 0 2651870.3 0 0 0 0 0 1366251.4 0 0 0 0 0 0 2739547.2 0 0 3906993.9 0 0 0 0 1790680.5 0 0 192395.2 0 862436.3 0 0 0 0 0 0 0 0 1820513.8 0 1171144.4 160724.6 0 0 1013463.6 0 0 0 0 0 0 0 1011332.3 0 4896387.9 0 0 726023.6 0 0 0 0 0 0 0 1749717.9 1835804.4 0 0 0 0 573010.6 0 0 0 0 0 0 0 0 1007446.2 0 0 0 0 0 922714.5 0 0 0 0 0 1587892 0 0 0 0 0 0 0 0 0 520500.4 3287916.8 0 575050.5 0 0 0 0 0 1256245.5 1926996.6 0 0 0 0 0 0 0 601457.7 534690.7 0 0 3529295.2 0 0 0 0 0 0 0 0 0 0 0 1093174.6 0 0 0 0 0 0 0 0 0 0 515.3735_231.3 - - - - - 515.3735 231.3 4 515.4095_286.6 744294.3 925477.3 1569925.9 1316421.7 945444.8 7440761 6191685.4 4434968.2 10284410.5 5637403 5764522.5 2789724.3 429077.8 138548.9 7622990.1 3621541.3 773187.4 1161199.6 2901382.9 3866939.8 3906660.3 2205579.8 5069881.3 147067 4216728.2 1508007.4 1255104.2 1571551 4424886.4 4455895.3 588362.3 3896688.5 7879639.6 2833744.1 1581588.8 9054295.3 940418.3 5504000.7 3215981.3 1912984 9615288 4762620.5 10522474.3 2963514 4246287.8 11415422.1 4401678.4 2580532.1 1481957.6 1337394.3 1778264.4 1795095.8 2134530.3 1981870.9 2811675.9 2672796.2 1815938.3 1792111.5 7531758.3 5455453.6 1997433.5 5368758.9 2764138.5 2277626 1414078.9 8390997.1 11255829.2 5365514.9 7987073 1364599.2 4883553.4 2820012.2 9005134.5 0 2144380.6 1572535.1 1092470.1 11499004.4 5490365.6 2570502.3 3748758 1634086.3 1428330.1 2315112.7 1494802.8 11878428.9 1643017.6 575256.8 7247014.4 784638.2 5100676.2 3844873.4 3811140.6 1440.9 4301431.3 4661039.8 5633611.4 1493080.4 1498736.9 1613444.7 1334579.3 1629493.7 1513579.1 6318788.8 4624955.5 2743549.8 2361606.2 518459.6 2526354.7 7841305 1630761 5740566.6 2490246.5 1044388.3 3666635.8 1485106.7 10736529.1 2208728.8 713987.4 8703413.3 1880218 2661056.9 6989828.9 1533658.4 7921752 263393.7 4477465.7 6666717.2 3407367.8 5589713.7 0 8383025.4 2106509.8 6769148.3 68981.4 7545595 2567889.6 0 9320446.8 4091399.5 7902490.6 1928288.7 1574353.5 996972.6 10361715.9 0 2028528.6 2068272.2 613337 1540162.6 2093350.7 1515566.7 4300648.4 927187.3 21154721 2800042.6 2347852.1 4073749.5 3140752.1 2841924.1 5821646.4 3980682 3054240.8 3082293.8 1383887.6 10674066.4 8536956.3 3336745.6 5599636.9 1850236.5 2474545.3 2169349.4 5802468 3229983.6 2311063.4 1125742.8 3748203.9 3217775.8 1962973.5 3880046.5 5925274.6 4563458.3 3365089.1 1378617.5 3523547.4 1613283.6 3463478.1 3090509.2 1386056.8 3199347.3 3294845.2 1498246 7725427.8 3689315.9 2795071.2 3600836.3 3309588.4 2859496.5 1821610.7 1515162.6 1726639.2 1866377 3164260.4 16653083.6 6561118.9 2991168.9 6039893.9 3486930.8 4780689.5 2046002 3718982.3 4481905.9 5756881.7 3493850.2 3882077.2 1801011.9 6652433.2 3071883.1 1281119.7 6756324.7 5159454.5 5944915.4 1691073.8 1787298.5 16026254.7 4471698 1721750.5 3354251 1620583.5 1048848.8 2892065.3 1164203.6 1577787.6 1722749.9 0 1920153.2 5235352.2 5718853.9 2450995.6 3402317.4 2285977.6 3985431.3 3636291.9 1951045.7 1680403.5 1530191.2 666502.7 515.4095_286.6 - - - - - 515.4095 286.6 4 515.6904_169.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28519.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28336.4 0 0 0 0 0 32588.6 26779.8 0 0 44241.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32172.6 29341.7 0 30943.7 0 36637.1 0 46580 0 0 0 0 0 0 0 25644.9 28314.8 25547 0 22749.3 0 28970.7 0 0 30567.2 34674.9 0 0 0 63446.9 0 0 0 0 30356.3 0 38427.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22586.4 0 0 0 0 0 0 0 0 0 0 24919.4 0 0 0 0 0 27183.5 0 35406.8 0 0 44578.7 0 0 0 0 0 37329.2 0 44688.9 0 0 0 0 0 0 0 0 0 0 0 0 0 35737 0 0 0 0 0 0 0 45688.6 32453.2 0 29149.4 36738 0 22365.7 0 0 47979.6 0 0 0 0 18012.1 0 0 0 0 0 0 46629.6 0 0 0 0 0 0 24518.6 0 0 515.6904_169.2 - - - - - 515.6904 169.2 4 515.7872_24.3 3091646.6 0 0 0 848165.8 1588925.6 2791719 1231081.4 1151050.2 5011120.5 3453826.5 4540640.8 1968727.1 1813695.1 8423964.7 2865538.2 2604312.6 2142812.8 2035975 7968700 2821456.6 1517523.5 4811499 1857490.8 5483964.9 4754550.4 0 1999504.5 4260569.2 2416164.5 4107140 3284109.1 6162371 289537.5 2746479.3 346334.6 1505345.4 3086920.1 2535403.9 4453157.5 3669457.9 3092987.7 3132817.3 1089875.7 2991881 3274407 3925603.7 2022763.3 0 1057848 0 0 0 0 2557344.7 5249772 5185986.5 3201425 2515228.7 484671.2 7536489.2 1767000.9 5965410 1034069 4441042 1332274.5 1555597.7 2314846.6 4073379.1 7147405.5 2980614.2 3660041.4 4203680.5 7729080.6 0 0 3289583.3 1489155.9 1068254.1 2157205.8 3104917.3 2722324.7 2984322 2812236.7 3832239.5 787702.1 2232960.2 3295084.6 2179812 1478710.6 3291301.5 3043589.7 1351237.1 1036330.4 1707258.7 1643917 3364656.9 0 0 0 0 0 0 3597228.1 3478854.1 4476258.7 2399603.9 3400455.2 1511814.5 2191896.2 7931615.6 5271970.6 4045130.9 2682892.5 3176703.6 1054965.4 4048546.4 3822107.2 2846631.3 9696534.9 2701852.5 1275187 2189164 0 1372193.3 1235554.3 1033430.2 2322451.5 3917054 3680014.1 6322282.3 1105021.7 1025009.9 2195326.4 2866794.7 3173710.2 3391247.8 0 2757776.8 3475268.1 3143929.8 5962560.7 4063809.4 2203663.8 2966415.7 2293473.3 1078599.6 0 0 0 994565.2 0 2302498.7 2003794.4 964997.4 2329013.7 1947515.4 2673544.9 2308284.6 3238509.3 1879887.4 5095672.5 3434065.3 4762945.7 9181513 9606949.3 2217468.9 4131911.2 2065885.5 2327513.4 2508758.8 3035657.3 2974532.2 0 0 4179719.5 2225783.7 2664077.7 2766779.3 3638549.8 6170821.4 2126812.2 3064033.8 3097838.4 4517978.9 1796396.7 1515839.6 1457460.1 1285189.5 3104586 2097412.1 2810750.9 3767689.7 2269596.3 1931577 1862893 0 0 0 0 0 0 730235.9 987005.1 1196790 1843704 717548.6 4474131.2 4279408.9 2798276.6 1334046.1 2782952.9 5722176 5511726.6 4661974.3 2915810.2 1347529.1 1881395.9 5327264.6 2473368.1 1280463.2 320515.8 4520139 0 1832755.7 3457162.1 2182181.1 3312477.2 806941.5 1965859.4 4304567.5 5640277 4424145.7 3755098.2 0 2620641.5 2587094.6 4527337 1096885.4 5071094 5242042.6 3097136.5 5963388.3 0 0 0 2078678.7 515.7872_24.3 - - - - - 515.7872 24.3 4 515.8502_144.8 0 0 0 0 250426.1 237322.5 122892.7 131783.7 119377.5 146122.2 0 106912.9 108189.1 143733.9 131350.1 140875 103694.9 136865.8 109015.7 310592 95526.4 123792.1 143203.8 201718.1 264847.1 0 0 0 86114.4 130499.4 149489.7 144799.9 126354.1 141177.5 460381.9 126720.7 102811.1 150779.8 146381.1 0 55735.9 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1000751.5 1192701.1 829499.5 982655.5 1223699 1324474.1 917353.3 979101.1 695124.7 931381 942682.3 0 0 954562.8 1261039.9 901691 1933856.4 1106030.2 1076151.5 977185.5 1041311.3 941138.8 732160.5 728564.7 905668.5 883748.1 1420294.6 936164.5 881691 813628.7 850651.7 882338 889066.1 790685.8 687916.7 699233.7 0 343717.9 540601.1 442829.8 974299.8 1185915.8 1069979.1 1115078.5 1037406 998359.7 1005554.3 1218891.4 865735.3 1030584.2 1015784.5 1120205.8 1108538.8 1232793.5 1160319.7 961159.1 2697408.8 909489.2 1400628.6 958938.4 893424.4 1136616.4 1068077.2 1149261.4 922697.9 1182613.1 1009559.9 920231.2 987424.8 1010143.7 968731 1327375 962107.5 1229412.1 0 969923.6 927889 1383758.8 1001903.5 939316.3 951479.8 1185818.2 1344911.3 0 0 0 630102.4 1998361.1 1251274.2 965538.5 850387.1 836022.7 1658607.5 1102723.1 811358.4 2498375.7 951045.4 1907880.1 918282 1849129.5 881282.4 957553.3 1016587.3 1758100.4 838764.5 957270.1 959392 1256962.5 907930.8 979749.3 896027.2 665537.1 870093.3 916933.9 870778.9 829703 885162.8 894708.4 909909.7 835310.9 842924.1 895244.2 852530.2 932646.9 1969371.8 980679.5 1197220.1 861485.2 976202.6 953997.8 869698.8 888226.7 918720.4 958997.1 696781.6 701692.7 134825.6 846062 690321.5 1453990.1 1235292.4 1013060.9 1256016 1333549.3 1254613.8 1455911.3 1320562.9 1033530.7 993939 1433453.9 1056081.9 1289801.3 1162665.2 765089.3 1005439 1324297 1114586.4 1002298.6 1247509.1 145751.8 0 1178746.8 1420905.5 1213788.9 1309522.6 1140035.6 1474096.5 1646844.4 968241.7 927954.2 1013788.4 0 1150259.1 994508.4 1038669.6 854013.5 1120396.6 1166531.9 841638 907604.3 700069.3 764961.1 1097443.8 828462.9 515.9926_19.5 - - - - - 515.9926 19.5 4 516.0689_219.2 0 0 311086.9 149416.6 0 0 788151.9 0 0 106402.8 101444 112259.2 158519 275319.4 172684 0 0 0 257934.4 170159.8 0 210999.4 154521.7 0 142725.2 248249.1 408199.3 0 0 292929.3 0 136774.9 129509.2 123271.8 0 124181.1 123735.2 0 360389.6 272251.7 174123.1 277082.3 174033.7 262248.3 249248.7 133241.8 308618.3 340317.1 424631.1 423522.4 549015.2 240902.6 197494.2 181280.2 0 412860.4 164998.6 79572.3 0 21254.7 241915.6 184246.1 356987.1 142534.9 234030.1 133879.2 266858 0 0 228072 224403.4 124027 163826.5 300254.4 359403.5 384607.6 277361.4 244449.8 374491.8 117218.1 410319.5 100498.6 257600.2 124662.9 362000.6 449841.7 308707.1 459691.9 175839.3 0 444609 458030.4 347570.1 361561 360053.9 479345.9 126557.7 545326.3 517965.3 465558.8 657072.8 465476.2 475761.7 214761.8 285837.6 482549.5 202972 425958 280681 403657.3 268625.2 386377 83093.2 431533 218851 406631.1 110038 123516.1 376449.8 158615.6 515099.5 148420.2 299662.9 325648.7 232982.5 0 318982.7 68946.5 127400.5 169400 263636.1 102180.9 126542.3 385037.3 155945.5 136271 0 0 0 125.8 31699.9 198526.4 499638.2 260322.9 0 85693.8 113642 218935.5 340806.7 478065.9 189153.6 207081.5 0 231069.2 0 0 0 0 0 0 149728.3 0 0 0 0 0 0 0 0 0 0 124522 0 227087.5 184570 228087.7 0 185663.8 860858.9 0 0 204906.7 0 0 0 0 281847.2 131409.4 252388 0 235751 0 0 0 0 131084.6 271493.6 0 304944.1 379886.6 338749.2 384442.3 65073.9 0 194695.8 70212.1 0 123572 425992.1 0 183755.1 0 0 0 0 0 0 0 0 0 0 0 0 227279.6 0 0 0 0 0 499487.5 0 0 0 0 0 0 77112.3 0 0 0 417317.7 0 0 96558.7 0 0 0 516.0689_219.2 C16426 Isopentenyladenosine-5-diphosphate;Isopentenyl-ADP;N6-(Dimethylallyl)adenosine 5-diphosphate M+Na-2H Unique NA 516.0689 219.2 4 516.2724_175.1 0 895281.9 1317075.5 1312556.3 0 0 0 0 82590 178270.6 2368122.4 0 0 0 0 0 0 0 740886.6 195466.2 42557.9 0 0 750537.1 0 1578137.2 1591851.6 1358839.2 0 1890800.2 0 0 1342676.8 0 0 1088419.7 555514.1 0 0 58378.6 0 0 0 157943.8 0 45659.6 62337.7 23551.3 1255157.6 1232023.4 1356835.4 1118977.5 1440211.3 1456685.9 0 0 0 0 0 0 0 999190.4 0 0 0 0 0 0 0 0 739889.2 0 0 0 1483579.9 1721786.7 0 0 0 0 115804.1 0 0 0 0 0 0 0 0 0 0 312435.4 0 0 0 0 2123.2 1542962.7 1416756.5 1257311 1400363.7 1672837 1671901.4 0 158302.6 158560.4 0 159154 0 712131.5 0 0 0 0 1113304.3 0 501345.6 1275894 172499.2 0 197260.2 1257646 0 1454089.7 0 166607.5 0 0 352250.6 143413.4 0 278110.7 0 0 0 211876.5 0 0 0 0 0 0 149630.2 0 0 0 1828307.1 1869924.3 1338006.8 1112496.9 1149833.6 1206870.4 0 579035.6 0 0 0 0 0 0 0 0 263809.1 0 1967048.5 356907.1 0 0 688499.4 0 0 0 0 1399576.2 1222027.5 1161208.3 409352.1 0 0 0 0 0 0 0 181769.7 0 0 0 0 0 0 0 0 527193.6 0 0 1933338.6 1831409 1227362.3 1295761.7 1519226.3 1612151.4 0 0 0 0 0 0 220333.5 130016.8 0 0 66388.5 0 0 0 0 0 0 0 0 0 1248969.3 1496869.1 0 0 782698.7 0 0 177634.3 0 256376.5 0 0 0 0 127595.3 0 460782.4 0 0 0 66575 1557128.9 1521966.3 1507749.1 0 516.2724_175.1 C20552 Terpendole K M-H Unique NA 516.2724 175.1 2 516.2863_200.5 487940.9 278687.5 501123.5 249325.1 225812.9 175891.9 167848.3 7464.6 253520.1 124616.7 303743.1 256282 228510.7 328570.3 249820.9 118855 223865.6 374896.3 115382.9 272218.4 112926.3 0 0 142600.5 267838.9 191166.5 122547.7 0 51648.2 297946.3 317968.2 57151.2 104659.6 0 454143.2 67681.2 78637.6 276205 362421.2 205484.1 50324.6 250454.7 202166 179828 0 0 0 307852.9 132684 0 184864.7 306935.2 281384.8 371174.2 0 40676 0 0 237401.7 0 370494.7 405000.9 0 0 358453.6 244392.3 0 117373.8 282955.3 196338.4 240837.4 288431 0 0 274152.5 189761.9 280856.7 201570.7 58608.9 155505.3 0 157006.1 417146.7 191169.3 0 203254 0 251283.9 84177.6 141159.1 398374.4 0 0 0 30659.8 0 115176.5 0 93839.2 229626.7 350330.1 189774.1 266790.2 253837.2 85909.3 0 493982.5 151086.7 134602.9 163174.8 262364.7 0 464225.4 0 54079.7 103834.2 189442.7 0 190084.5 139135.8 183026.6 0 0 180103.1 169321.1 152201.7 0 115295.9 0 66387.1 149683.7 0 192984.2 0 221256.3 240431.5 461613.4 0 0 0 64207.7 47195.8 204393.2 260166.1 137249.1 365583.3 0 339043.3 262455.3 0 548936.1 0 0 0 208818.7 0 336625.7 196702.5 307776.3 0 138135 284890 0 0 0 0 0 215570.1 0 0 147173.6 0 161103.1 111958.5 0 0 0 215890.8 102217.9 109296 0 0 107639.8 0 0 0 0 0 0 0 297301.8 0 0 0 131657.4 110154.8 0 228606.8 0 228618.5 0 0 0 0 0 0 124239.9 257283 134529.3 0 614221.6 124413 0 285235.1 300186.7 171628.4 386774.9 0 111064.4 118051.6 0 157672.8 147826.3 0 0 0 0 240052.8 231753.9 0 0 0 0 143593.6 0 0 0 0 107694.5 243730.4 194453.4 96733.7 0 0 0 0 0 516.2863_200.5 C17009 Mycalamide B M-H Unique NA 516.2863 200.5 3 516.2943_58.8 6987612.1 10981213.6 5043814.8 6443934.6 1064569 410559.9 17779065.4 5195128.8 4132913.7 2342363.5 4704831 1331376.3 0 0 266096.8 2174541.9 244631.8 0 1652326.8 0 1236134.9 21214528 12718668.2 4767128.1 0 9153841.6 7086267 6925992.3 6172800.7 434217.1 3221859.8 2602673.3 982294.2 4290952.1 0 351419.1 0 3630615.4 32615338 354254.6 8476811 98321 576271.1 3899997.8 3025594.1 7086070.1 4106834.1 414230.6 9866725.5 7936922.3 15543560.4 12008614.7 7363940.8 7435837.1 5640865.3 0 385113.2 1538380.5 3017178.7 0 2171704.3 13212908.9 1418810.2 13756980.6 6052708.3 9342106.3 1809613.5 5137241.6 0 0 7396270 56937.8 5393666.7 0 7941386.6 7881720.2 15729794.5 10511681.2 0 0 0 12817678.2 0 800450.2 3782906.7 9207834.5 0 10020926.4 2926431.7 409258.5 29957859.4 0 5748066.7 1240141 0 8519232.2 0 7636415.5 6439106.7 12777494.6 11950043.1 6995640 6689791.8 8963905.2 7937606.4 12427600 0 0 0 0 186040.7 20495507.1 0 4457852.8 0 2690332.2 0 15663066.2 6960565.1 0 13998631.3 4876919 0 7138602 0 0 8987942.9 2754059.7 5901254.8 2150532.3 3614270.2 6453633.5 0 19954840.6 0 9658044.8 7032272.7 0 17784756.8 2033364.3 4246211.1 0 6167100.5 0 808641.8 193553.5 9810538.6 9433907.8 13350962.7 5648370.8 4905281.8 3398339 46058875.9 1740143.4 11125322.7 4811303.7 2807020.6 5574238.9 3972979.1 1402677.7 1968946 2254309.4 2769209.5 2448664.1 2911109.2 1308264 1866552.4 1385932 6137394.6 8160541.3 3451184.9 5779021.1 2192969.6 3872681 3606484 1913307.6 3228840.4 2106240.6 1176365.7 1496851.1 2021534.9 1217283.2 2372597.9 1729386.7 10231993.7 2790287.4 2763514.3 2696081.3 2117339.3 5017321.9 3931675.3 3283069.3 32574564.3 3108338.2 1698194 3214043.6 5677401.8 5572114.3 5765088.4 17542206.9 10015736.4 10191265.7 4882549.4 6302708.9 8454081.2 14939160.3 7337418.1 2163517.9 8200055.2 11370167.8 4082922.6 5134783.4 5441115.8 1708341.7 1441394.9 3947692 4422868.3 3304237.9 0 0 1736528.9 0 10897006.7 10353209 1701914.8 2478081.9 7356325.8 1258360.4 1596268.5 0 0 0 4896605.1 0 0 0 6605162.3 2813750.6 2954259.1 0 6342814.5 0 5429263.5 10609305.3 9960394.8 20447683 11594949.9 516.2943_58.8 - - - - - 516.2943 58.8 4 516.3231_226.3 694558.7 1369204.1 1587325.4 1669546.3 291864.6 304165.4 516628.9 374413.7 657248.3 304248.1 582128.2 548405 436695.7 596468.2 281371.8 334998.3 313617.6 332739.6 643164.6 369152.6 180243.7 251353.9 505112.3 572531.3 447421.9 1646731.7 1513955.4 482676.8 247365 490602.2 473210.8 147764.1 633657.7 0 1010549 435303.5 219568 78894.2 0 0 518105.4 538367.3 0 187413.3 0 263346.7 288723.5 403588.1 1266047.8 1161385.5 1438855.5 1075507.1 1339889.1 1306681.7 0 378389.7 0 0 0 236433.7 262673 409046.6 216295 0 497539.6 219860.7 466686.9 0 0 227380.5 0 0 260947.2 1840796.6 1038057.5 935466.7 0 262209.7 183064.1 0 225523.1 0 256222.6 0 0 310870.7 0 419468.1 1460399.9 0 0 0 0 0 0 0 0 627166.1 535683.3 391933.5 349135.9 279548.6 507087.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345980.1 0 0 0 0 0 0 0 0 0 0 0 0 0 115927.7 0 0 0 0 0 1759874.6 0 0 894108.9 519292.3 509092.1 0 904665.7 936529.1 0 0 0 0 0 0 0 0 0 0 0 0 225878.8 0 0 0 0 0 0 0 0 417056.3 0 1504217.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516.3231_226.3 C13903 1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine;1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine M+Cl Unique NA 516.3231 226.3 4 516.4132_287.4 124345.2 191773.6 451969.8 408011.8 153453 2273232.9 2049810.7 1381842.3 3040249.1 1653787.4 2014843.5 849947 0 19930.7 2330360.7 1179721.8 0 384619.7 802354.8 1233868.2 1175326 510984.2 1555020.3 0 1438601.6 404271.1 42499.7 370375.9 1477864.8 1377268.9 0 1142912.9 2907971.2 840001.7 451153.5 2784555.2 266661.5 1874991.1 770891.1 361811.5 3291046.2 1218519 3052627.2 760965.3 1075610.6 3124510.2 1235494.5 657641.9 217654 94591.8 311400.6 362804.1 337566.8 490461.7 801845.9 768504.3 420330.6 503053.7 2342734.8 1687829.2 400414.2 1576028.5 832485.9 757518.5 271321.3 2153525 3512659.3 1615080.6 2386714.5 169218.8 1392896.4 882038.7 2634092.6 0 510425.6 67198.6 269906.3 3282018.2 1739951.6 438325.7 1277739.9 127837.2 0 417811.2 337962.4 4211793.2 639116.2 729444.9 2034571.2 29364.8 1362482 905707.3 994328.1 0 1189515.1 1476381.2 1592751.9 50642.9 173597.6 312838.1 196621.6 201026.1 201507.8 1852974.6 1372735.4 966259.6 640879.3 0 702147.2 2355553 213644.5 2114043.4 288690.5 32110.4 1072865.4 81584.7 3355939.6 520504 25439.8 2599221.7 244455.4 655278.4 2325266.4 200740.8 2395481.2 0 901701.4 1912079.5 891617.7 1744837.8 18191.1 2339267.9 594676.5 2012038.5 0 2404784.6 511173.6 0 2668804.3 1249011.2 2486619.7 87834.6 230515.8 72521.2 2519865.8 0 377394.1 231585.3 306798.1 0 313806.1 525768.4 1359707.7 0 6315842 401496 443386.4 1180840 653382.3 577884.6 1565439.2 1121207.9 581681.5 439017.7 0 2742191.4 2113998.8 610521.9 1570134 345460 619420.6 3116727.9 1422807.6 831276.3 347025.9 1835901.6 908529.5 693287.6 292898.7 895030.1 1759228.5 1077189.1 544169.4 0 424968.5 651182.1 666390.6 920618.1 0 937373.7 929908.5 244238.1 2131186 854574.2 715599.1 1013630.1 543304.4 0 265209.1 364732.2 261652.1 359942.1 796368.7 5084008 2061443.6 798739.8 1902298.3 946566.5 1386512.9 260659.4 988458.3 1179721.2 1618254.5 892100.4 1097634.3 304766.3 1950634.3 826842.6 166786.7 1861162.6 1659484.4 1533892.2 238512.8 213925.2 5157387 1152373.1 807939.4 949301.8 214328.8 0 871447.4 243140.1 1646896.2 346275.4 0 240006.9 1486774.6 1639519 562780.2 929814.9 755941.4 1033018.1 1189362.4 283683.3 473913 246026.8 0 516.4132_287.4 - - - - - 516.4132 287.4 4 516.6078_26.5 5076250.4 7970776.1 10721970.1 11795763.1 8283084.1 10241549.6 9933884.3 10868808.8 9091743.8 11192825.5 11993456.1 10833938.1 6143010.2 5925508.4 7492745 6900907.6 10562519.1 8403879.9 8908391.7 9779599.9 11210399.4 10001309.6 6931758.8 8061287.6 12255011.1 11094470 9964668.6 16207962.5 11274493.1 9770414.2 7579802.1 11687629.5 12250328.6 7186399.7 11045220.3 7133541.3 9652001.9 8478395.4 7339438.5 7077802.3 5099102.7 9747876.1 8153913.3 5951084.1 5044348.5 6291217.1 9709620.5 8179812.5 12762666 11286502.7 6201512.4 4751639.4 7661132.3 6450391.3 9465880.1 8862611.1 8937977.8 9734718.4 5282802 8805217.3 10859204.6 10479623.5 11296804 7721103.7 6246986.9 9614151.8 13294507.3 10997093 9980072.9 8551172.5 14130811 11387834.7 10867814 8945924.4 8848139 8387157.3 6039991.3 9677067.5 10831714.5 9752936 9560333.5 6203410 14705631.9 9461216.4 5150088.8 13841709.3 6151427.4 8231378.1 9336144.2 11263271.4 7274635 6817539 13981353.3 6913639.4 9320459.1 7830905.5 10324280.1 9294110.3 8282602.1 6905057.7 8674232.8 9725499.3 9044213.9 10524503.4 8248487.3 6469874.5 10100684.6 8628935.4 7316948 9158537.7 6739464.4 9200896.5 9734204.1 9227279.7 10892744.1 9837406.2 9594571.3 9616716.6 8419076.2 9297813.4 5434080.1 11020996.6 8835182.9 11238925.6 8652300.5 11558205.2 12752765.9 7086587.3 5789978.9 4615807 9066591.1 14019591.7 10560619.1 12008758.8 9275899 9979423.1 7113015.8 0 7684422.1 5049618.1 5292542.6 7327692 7754080.9 5808549.8 13977574.4 9952428.1 12472921.7 14582502.8 8376536.4 7359432.5 9563875.6 8127819.4 11069980.6 6883847.1 12793436.9 6670572.4 5994595.4 6222825.3 9395314 9453014.2 8156773.6 10934533.6 6821525.2 8904755.3 10011724.7 11620251.3 6892182.9 7735496.4 9967698 8147496.2 6711048.2 6438318 9002947.1 12370891 10754907 6680720.1 8952151.1 8333746.9 7234212.9 7917854.1 10447880.8 7940629.9 7363895.7 8430641.9 8954676.4 10049048.1 5793448.5 10924639.4 11027709.9 8784664.5 8658036.7 9997250.9 9076834.6 9675009.4 9066600.8 10963295.4 15627123.9 18834083.7 10626024.9 1853812 10751935.9 11651300.6 8716989.5 5926096 8347860.8 9457039 9833833.1 4071299.3 8553785.2 8421172.1 9007315.8 10784746.5 12693522.1 7079188.9 10669543.6 5742231.1 6051272.8 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501002.8 581322.1 518756 585262 371010.4 334007.1 424521.9 378872.5 428058.7 412161.7 456087 588122.8 403676 384884.4 568481.6 393024.5 0 670569.8 365578.5 532405.2 466286 379909.2 393238.7 441070.8 361261.9 137674.2 306453.7 322251.9 0 324750.1 380495 363185.2 432587.6 373616.4 636968.5 354030.6 1000308.6 320294 324898.3 253441.8 321132.5 516.989_19.2 - - - - - 516.989 19.2 4 517.1146_85.8 3963.7 0 0 0 24771.3 51974.4 31484.6 59164.5 127506.6 61981 5631.1 139242.1 166375.6 231701.1 52458.6 2597.8 166602.4 71289.5 49733.9 22907.1 0 74661 47524.9 57277.7 21046.2 0 0 92791.2 104793.4 15324.7 134660.5 130123 39101.3 0 580423.7 34227.8 54611.4 45195.6 42541.5 260025.9 80676.9 203885 29435 23175.6 44294.4 129426 10879 10062.5 0 0 0 401366.4 0 0 74327 17440.7 55361.4 104127.8 680.3 205170.8 265284.3 185796 14116.2 90217.7 216628.6 37861.3 47327.6 1643.2 0 31359.3 100694.3 126584.6 42880.3 0 0 0 149249.1 5664.8 188534.5 1917.7 12363 16643.4 30213.6 267125.3 5833.5 0 284.1 32813.6 330739 3076.4 12514.2 43556 0 0 145786.1 66086.2 10231 0 0 0 0 0 0 504184.3 49661.9 5705 120655.1 136723.2 35163.4 66405.6 311415.7 30005.4 142941 20439.8 34370.6 3671.9 303748.5 50069.3 142954.8 0 49546.1 45152.8 55195.7 0 28558.9 7539.4 44444.5 43429.8 32976 46393.6 18048.5 38859 69280.8 32885.7 0 46756 66991.9 0 76911.7 36009.7 70718.1 6626.9 50987.8 120365.2 53271.5 36378.2 0 0 10320.4 0 0 0 32715.8 4504.5 315352 25009.4 0 50359.7 22090.7 17640 68404.1 56221.2 27462.2 7510.5 29992.5 201661.6 15648.1 15482.3 32347 0 24702 370695 87574.6 0 0 70758.9 0 10452.9 123474.8 19127.6 24767.3 97104.7 14908 51096.8 60580.8 94998.9 121199.7 418427.6 104665.1 47281.7 69394.6 67564.5 44363.1 18325.9 101999.5 30563 0 0 0 0 0 0 62296.9 50662.1 73715.3 75715 76298.9 48168.7 53003.8 88943.5 0 30937.7 57640.3 56548.8 75467.7 34895.7 51276.6 61603 47603.2 52705 53899.6 75695.7 0 0 59755.4 84588.8 112469 50977.7 69181.4 82287.1 54253 48954 45615.6 54735.4 0 45629.4 50710.2 74112.6 71279.6 47698.4 51038.2 46230.2 54467.1 0 0 705829.7 63672.9 517.1146_85.8 C09775 Catalposide M+Cl Unique NA 517.1146 85.8 4 517.1296_162.4 28265.5 0 30057.6 30496.1 28319.7 0 45815.1 35416 0 35479.1 0 24000.2 22198.2 25492.7 0 29545.3 32011.5 0 0 25468.7 27317.1 0 26788.4 32357.8 26150.2 29644.6 22568.8 0 0 643541.4 0 44007.4 26379.9 27234.7 28272.7 44446.5 35107.5 27802.1 22306.7 34080.8 33136.8 36042.8 39113.9 37613.3 25182.7 27713.9 55213.7 24814 32067.9 21786.1 21889.6 80353.6 21475.4 58849.3 472.8 0 0 47688.2 1556.9 5535.9 10649.7 0 0 0 0 109314.6 70055.9 21065.7 14828.6 0 0 0 82842.4 20438.5 8236.9 19068.2 0 67806.2 0 0 0 19282.5 0 42673.5 45980.6 25125 55975.2 125511.1 2323.2 0 0 110003.7 13511.9 6340.6 4696.5 0 0 205757.7 54581.3 36619.9 40414.2 34361.2 0 14524.8 0 22028.4 0 15786.9 0 0 195306.1 0 18141.5 0 0 3201.3 6740.2 101840.2 0 69033.7 86678.9 73516.2 0 25741.3 46523.4 0 43263 0 0 0 24913.1 0 25115.2 0 28451.7 0 0 98859 0 0 0 0 0 0 0 0 0 0 0 0 0 295948.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82551.6 0 7893.5 0 0 3727.2 20761.1 0 0 0 0 0 0 1194.3 0 4270.2 0 0 0 0 0 0 0 0 0 0 0 0 8632 33151.3 52177 0 0 0 0 0 0 0 29617.9 0 20388.4 0 0 8107.3 9124.1 0 0 0 0 0 0 0 0 0 0 0 16043 0 0 0 0 0 0 29343.1 0 0 0 6268.6 0 0 0 0 96109.6 0 275518.1 0 517.1296_162.4 C20383 Mycophenolic acid O-acyl-glucuronide M+Na-2H Unique NA 517.1296 162.4 4 517.2192_174.6 31767.4 98389 39262.1 53613.2 0 13786.8 27025.5 94099.1 34435.3 0 0 0 0 0 0 0 0 0 26434.9 112233.3 19046.1 0 0 30807.5 0 52306.8 42385.1 24439.8 710297.2 0 0 0 67416.8 193703.7 270123.7 0 0 0 0 16574.7 0 1079088.9 0 0 0 15414.7 0 0 0 45254.8 0 141699.7 103587.2 150800.4 62044.8 147143.9 0 21644.3 25543.8 57000.2 48440.7 209110.3 121361.5 0 30505.6 0 156374.5 0 0 0 29832.3 38068.2 34588.9 25851 67867.4 201743.5 38833.8 26320.6 0 34647 60736.3 0 0 0 0 18382.2 60779.9 0 30365 0 38391.4 54458.7 42832.4 0 0 0 878478.2 192248.4 56530.6 330638.8 290647.6 81007.7 83279.7 0 69847.9 29095.5 0 308105.8 29145.7 110143.3 0 72778.8 0 0 41166.8 3358.1 24017 4294.5 1020669.8 0 4505.8 75436.3 19911 141133.6 7009.5 143882.8 31991.2 0 21429.3 0 50475.7 33945.1 6230.6 100428.9 138744.6 8688.1 0 0 0 0 19665.2 32773.9 0 0 19470.3 122925.1 139043.9 188078.6 222563.7 82426.8 107198 0 0 0 0 0 0 0 0 0 0 0 0 0 644801 0 0 0 0 0 0 0 0 55091.4 32891 0 0 894896.3 0 0 0 263154.3 0 0 0 7986.6 0 0 0 0 0 0 0 13957.5 0 0 33009.3 39481.7 59420.2 273462.4 73863.6 94323.9 0 0 0 0 29000.6 0 0 0 138907.8 0 81358.3 0 0 0 0 0 0 0 0 0 55341.9 45323.3 0 227330.2 0 149767.7 180732 42386.9 0 67004.3 0 0 0 18611.1 0 20272.1 14555.8 0 101205.8 959770 0 0 124405.4 148582.7 261904.2 517.2192_174.6 - - - - - 517.2192 174.6 4 517.2208_36.4 0 0 0 0 70361.9 129806.6 106016.8 52490.7 70600.2 897217.8 0 0 2071523.2 45015.1 0 343035.5 131505.5 114022.3 116476.4 49409.6 130319 244280.9 833957.2 140593.3 0 0 0 54839.9 79172.7 0 49078.5 289344.6 1272275.7 60901.5 688751.5 763240.1 177685.2 0 535451.8 607523.9 81474.9 99301.7 0 0 388183.6 352913.5 318602.4 0 0 0 0 0 0 0 156981.3 0 59287.7 45349.1 0 155709.3 410061 782783.1 0 84209.1 95478.2 54561.6 467607.8 0 0 0 36452.7 341112.7 198955.4 430360.1 0 0 170514.1 728333.4 93246 0 97802.6 0 1264849.1 0 178788.2 124968 118821.7 476507.5 163082.3 0 334613.4 312303.7 1331861.5 563560.2 0 0 161660 0 0 0 0 0 0 0 502243 659614.4 0 1000355.6 29475.2 1550462 70833.4 3931.1 146970.7 505223.7 11254.8 93477.9 169372.6 149106.9 515452.2 0 280812.3 996244.9 254600.4 0 0 26645.8 364524.4 427879.2 341982.6 0 142179.8 485372.6 622355.6 364742.8 0 756328.1 0 0 0 179761 1765714.9 0 0 431266.7 1461335.7 576247 0 0 0 0 0 0 533440.2 8046 541632.3 32572 1015402.3 164783.9 212358.8 1691321.2 504427.8 711851 472430.8 300714.2 65616.9 97698.8 80450.1 2009557 120225.4 367095.9 0 21633.6 301899.1 0 0 48796.4 545186.4 579338.4 0 663 96519 548417.7 0 0 616949.1 10493.2 51291.1 82886.9 206688.2 17048.9 539309.3 0 0 219018.5 0 14675.1 0 0 689155.7 0 0 0 68257.9 0 113488.6 501617.4 630651.4 67557.1 87736 122760.6 513587.9 395227.3 103352.5 0 0 72661.6 50730.2 118194.6 95967.3 104647.2 316762.9 449453.8 37795.4 0 0 322414.3 112151.6 210672.2 580951 301656.8 924269 97596.4 389605.4 389921.9 578199.1 141272.7 117980.2 399504.1 243160.7 0 179501.8 2865652.6 284002.1 0 0 0 592279.4 517.2208_36.4 - - - - - 517.2208 36.4 4 517.235_101.5 0 0 0 0 34140.8 57696.6 10596.8 72088.3 0 0 0 21611.4 1465 0 0 2632.9 11228.4 0 0 67847.4 0 23867.6 6225.1 4901.8 0 0 0 0 43704.4 385.4 0 154993.4 42167.3 1483.2 5912.1 16804.4 135072.5 0 0 0 16318.4 0 5068.3 0 0 0 52737 0 0 0 12200.2 0 0 0 97895.6 6244.6 0 588.1 0 6130.3 7519.6 44260.6 10151.1 62362.6 26602.4 72666.5 84530.7 554.8 4825.6 0 25393.2 7962.5 0 0 0 0 6588.1 0 52129.3 0 0 155908.9 6892.7 0 0 27179.8 0 4516 17678 2179 3991.9 0 0 4925.5 0 80400.2 2811.1 0 0 0 0 0 0 0 0 0 91439 0 10210.7 0 0 0 21811.6 18598.8 7487.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9911.5 0 45649.8 0 0 9964.1 0 10483.3 0 0 0 0 0 0 0 0 0 0 0 0 0 30881.2 74604.2 0 0 0 0 7292 0 0 0 0 0 0 0 0 0 3186.6 0 11222.1 0 0 0 0 0 0 0 0 0 6444.4 0 3561.5 3688.6 0 0 0 4176.7 5748 2269.5 0 0 62806.8 104405.5 111172.2 0 0 0 0 0 0 0 0 0 43627.9 23938.7 6428.7 0 0 0 0 0 44419.9 0 25133.2 0 0 3143.9 0 0 0 0 0 0 0 0 0 4558.3 0 0 0 11266.2 0 0 0 0 0 15009.1 0 0 0 0 0 0 0 0 149474.3 517.235_101.5 C05951;C12253;C16701;C16721 Leukotriene D4;LTD4;Norsanguinine;Norbelladine;Platydesmine M+Na-2H;2M-H;2M-H;2M-H Multiple InChIKey=YEESKJGWJFYOOK-LDDGIIIKSA-N;NA;NA;NA 517.235 101.5 4;4;4;4 517.2421_98.8 1208465.2 896510.2 987089.3 992985.4 1230869.8 1433540.9 888841.1 1070067.6 6407559.8 2451693.8 3065762.6 4457890.6 1209012.7 1490463.5 933612.3 1019706.9 1627510.1 1555465 1561257.2 1264653.2 1196278.4 1607132 852000.7 1848415.2 736215 1041944 1041833 1344645.9 1226812.8 2989328 1751320.6 1101873.6 972401.6 1137794.8 2451700.7 899867.6 1771629.2 751293.6 1526807.2 1686914.3 6094648.5 5455811.2 958874.4 1327790.3 3026157.1 1865906.8 1219280.9 1431646.1 1063944.2 1023119.7 1093179.2 1170719.5 1187268 1220692 2279949.9 544577.8 3368940.5 3427542.1 1125408.4 1910465.6 1534270.3 1885502.4 500909.9 2367869.4 1680891.4 837759.4 2967830.4 576112.4 1083863.2 870872.7 1606143 726685 2328454.9 879152.7 1250284.1 1280263.6 768075.7 1984843.3 2386632.9 1054403.7 2573255.8 1105866.7 1250149.7 43487.6 2111414.7 2899445.4 1688667.6 1107430.2 2048417.6 545326.6 6883723.2 2477238 4924435.9 921448.4 3933.2 2489419.9 655264.8 1050527.8 1050823.3 1125245.9 530273.5 587683.7 517842.4 2521477.1 1907150.3 1901953.3 611504.1 1204262.3 279281.6 3648605 1263173.3 1657689.6 1359365.9 2156057.6 2298811.5 2528459.8 3497734.3 1444939.5 1779095.6 20424.4 2962513.7 1619764.4 2048840.9 597936.8 1150573.5 0 3360290.4 1615713.3 1661222.2 3216449.1 1053634.9 3765767.3 3161665.7 2068636.7 849766 3552045.6 571163.7 0 262309.5 165801.4 2467405.8 2960453.9 2478275.1 2486534.3 2926306.9 11264.2 865208.1 782565.6 520119.6 803911.1 904121.9 654149.4 2445431.1 1927507.6 1121976.5 961161.6 958210.9 2528520.2 1929447.9 502423 2297787.9 1529994.3 1216156.4 0 3538267.3 3188682.6 396193.7 4377790.4 198400.5 1000941.8 0 1263452.3 2322363.4 807128.6 634859.4 1689461.9 1346309.2 969912.3 1768801.2 5678964.9 173144.9 1640166.9 4822020.8 1490505.4 2017134.7 1250765.4 2554831.8 1551124.4 1757530.7 951526.3 1584620.2 1091210.7 4239838.5 2224673.1 1878838.2 3107767.6 1228422.7 1182186.2 853539.9 536939.4 490253.4 494667.3 2626579.5 1262112.1 1549953.2 3139864 2800541.4 1177425.6 1463757.7 2153008.7 2541032.3 2467014 3474682.1 752410.6 0 1722111.5 1438605.1 4909427.6 461773.7 1747854.7 2347715.8 3238904 715751 610562.1 1294728.6 2017023.9 1841742.5 0 1128637.5 3402496.3 4455963.2 3091213.7 708513.5 966228.4 0 1349250.5 2977749.4 2336582 2752280.2 913913.6 247895.1 992909 2100633.2 590706 580303.1 748645.1 1190479.6 517.2421_98.8 C15649 Fexaramine M+Na-2H Unique NA 517.2421 98.8 4 517.2769_175.1 0 153208.8 260605.7 227716.2 0 0 0 0 0 1538.7 543866.2 0 0 0 0 0 0 0 74918.3 10534.4 0 0 0 40239.8 0 252408.4 135926.8 221170 0 417989.3 0 0 239456.2 0 0 113986.7 37077.4 0 0 0 0 0 0 0 0 0 0 0 147499.9 154986.7 136086.2 207475.5 219809.6 136575.6 0 0 0 0 0 0 0 87769.3 0 0 0 0 0 0 0 641382.1 95322.3 0 0 0 171560.9 141814.1 0 0 0 0 51956.8 0 0 0 0 0 0 0 0 0 0 47470 0 0 0 0 0 202096.9 129232.1 204304.5 246946.9 293005.2 118454.9 0 0 0 0 0 0 0 0 0 0 0 16112.2 0 0 64110.4 0 0 0 7209.8 0 187832.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190854.9 268242 276942.9 110686.2 218056.6 297159 119373.3 0 55988.2 0 0 0 0 0 0 0 0 38313.8 0 257771.7 0 0 0 63173.4 0 0 0 0 167244.8 83066.4 108429.9 73021.6 0 0 0 0 0 0 0 16628.4 0 0 0 0 0 0 0 0 98959.7 0 0 394184.7 388511.5 265457.8 199031.2 265268.3 264691.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246042.8 101929 0 0 33513.5 0 0 38718.3 0 106372.9 0 0 0 0 0 0 0 0 0 0 0 138591.6 180427.4 212570.2 0 517.2769_175.1 C20552 Terpendole K M_[-0] Unique NA 517.2769 175.1 2 517.2974_59.3 1839260.5 2109655.6 2093093.2 1908581.3 585130.3 161903.3 5781805.5 1180628.6 847541.1 396010.6 1537728.2 761726.7 0 0 296588.3 730857.3 440870.9 75624 661446.3 102686.7 443213.5 7122072.1 5322651.1 1596031.7 0 2234080.9 2298636.7 2019407.4 918234.6 180302.6 819375.3 759544.2 211133.6 1193777.1 0 18121.6 0 667850.6 8561019.8 0 1780582.7 0 77055 909742.1 730764.2 1823762.3 987405.2 0 2375270.6 2367007.5 4105648.5 3324639.8 2207923.7 1936551.2 1303439.1 0 0 0 895893.5 0 622906.5 3365348.2 0 4971035.1 1722186.6 2371012.8 0 1230001.5 0 192328.1 1879146.6 414875.5 1418399.8 0 2068511 2283262.9 4549057.4 3047245.5 0 0 0 3360045 0 171610.8 702510.3 2725227 0 2664384.1 842933.9 55448.3 8943304.5 0 942970.9 403475.6 0 2318770.6 0 1918818.3 1905244.5 3647647.9 3455810.4 2092423.9 1907601.1 2233406.1 2322235.3 3610430.9 0 0 0 0 30058 5715633.5 0 690891.5 0 516807.4 0 4487711.2 2025052.9 0 4072037.3 1349188.6 0 2097750.2 0 0 1676614.6 776954 1786268.2 610693.2 1444331.3 1780372.4 0 5623123.6 0 2709208.6 2064265 0 4971590.2 577690.4 1273703.5 0 1356277 0 164949.5 0 2563722 2886313.7 3773922.1 1559187.5 1380632.6 901999 12884902.6 478104.5 3163583.5 1294883 778868.8 1547776.3 1124912.5 356238.8 520769.9 611804.2 606117.6 678691.5 793467.5 0 468168.9 398873 1748036.8 2342712.7 958678.4 1601150.7 575877.7 1247371.5 1019251.3 529760.2 732883.1 611771.9 964812.7 437773.4 506289.9 0 581386.2 434557.9 3286140.7 740883.8 779647.8 817791.5 551243.8 1448466.2 1132219.9 941730.8 9151874.7 782510.1 455093.4 805369.7 1599817.7 1510177.6 1621851.8 5102648.5 2773671.6 2825031.4 723241.3 1744701.9 1635549.3 3458683 1629589.8 323275.6 2089542.3 3270922.5 951794.1 1433981.1 1614596.9 916302.8 0 889986.3 1154761.5 763933.5 0 0 373634.5 0 3099660.8 3124065.1 270289.5 923990.3 2007106.1 469940.7 0 0 0 0 850284.5 0 0 0 1721764.6 625068.1 602139.7 0 1693120.7 0 1624734.6 2911403.5 2847229.5 5695121.5 2734689.6 517.2974_59.3 C09941 Hypercalin B M-H Unique NA 517.2974 59.3 2 517.389_242.2 532643 0 1254143.4 980427.1 254912.6 16259099 15600407.1 7773152.7 2366847.8 10833093.5 3312156 7592169 0 0 3836577.6 3619089.2 1884936.2 143254.4 4919537.3 710959.2 1586262.5 9742673.3 13240990.1 1739238.7 2405388.3 681738.5 380034.6 3618425.2 14576346.5 2914768.2 1876118.1 8426590.8 9926801.3 2222423.4 528689.6 7567221.8 2676321.5 1547724.6 2666909.7 604626.1 2038278.9 9116607.7 6351250.3 245718.3 8033435.3 15153280.3 4723151.4 2439703.2 114204.7 0 841716.2 717828.9 1241136.5 1020597.2 3565296.5 4874731.7 1373605 928645.8 5135346.9 3527176.8 824993.2 3579549.7 5170062.4 2844049 770875.5 6745948.2 19948435.6 3314576.2 5488833.6 630397.9 2380231.5 674029.4 7031090.1 1030646 1440067 1628657.2 550721.4 8883231.9 7636360.4 6869290 2877592.7 5962634.3 954558.4 5722682.8 13076841 18732753.2 13911272.3 948548.9 3137961.9 736973.7 1817071.9 1453329.3 1237988.1 701260.3 7198574.7 6739544 16579455.2 746536.3 975019.4 724781.6 295770 1197241.5 586036.1 10088181.3 1064302.8 1523982.4 284570.4 1252884.8 3182447.2 8854400.3 1112627.5 2325559.2 1313168.2 2180359.3 7905927 2170223.2 15800217.9 3191139 307620.3 14761594.3 2174830.8 3881073.7 2509098.6 1030385.4 7635443.1 1073057.6 5780138.7 2292190.3 6223469.6 5404017 100659.9 11870336.7 2019613.7 4252892.1 114315.5 10775248.6 203815.1 0 12864923.1 2676353.1 12197699.2 3497102.8 1788668.4 438840 16977607.7 1212440.3 2578957.3 2408143 318624.3 1441947.7 3028885.1 1609818 11078182.3 1049427.5 28072131.5 1600890.9 1428586.9 4443329.6 4713668 1447094.7 2362047.6 11936066.1 1910367.4 2202804.8 1538199.1 7354944.7 9877422 2038509.5 9642499.9 1561790.8 2498874.8 3133957.4 5258162.5 2674933.9 1140922.5 1783892.4 2265918.2 1532652.7 2507185.3 3905075.3 10801886.6 3477179.4 2884353.8 1445490.6 2499836.7 1248647.4 6035081 2614803.2 1212931.5 1510648.8 9670537.4 1352913.1 10645497.5 2175032.1 6970142 3502893.3 2449329.9 1919277.9 1504328.2 974826 985313.1 1086866.7 5449802 21070753.6 8859947.6 5278492.2 5468813.8 2356146.4 4622278.9 2670536.8 6589384.4 8400843.3 11003056.4 2249364.4 4464636.8 871603.6 13360407.8 692924.4 1151269.5 9223959.4 9706955.8 4791823.2 1120166 1164026.6 19044222.8 3106513.6 919008.7 3362218.1 1313074.7 1175195.8 1647444.5 1219648.7 977727.2 1615320.2 0 1225217 8542113.9 3600967.3 1137870.3 2846654 1842213.4 3462366.6 3400692 1257803 1099267.2 811203.4 1196651.9 517.389_242.2 - - - - - 517.389 242.2 4 517.8307_207.8 161942.4 0 0 0 88010.9 54787.5 264331.7 176684.6 157226.8 0 47778.8 248249.5 0 226543.9 0 0 0 77505.1 381980.2 0 0 312208.3 254263.1 0 0 0 54244.1 237429.4 250633.3 0 40098.2 327275 0 0 396549 0 0 0 336243 235117.8 324751.5 269856.9 0 56630.3 189230.5 211030 72011.2 306896.5 172610.4 262093.2 166304.4 184477.1 0 0 263311.8 294833 160398.9 258118.6 0 0 350298.2 95787.7 278848.7 187527.3 198318.8 0 305933.7 0 0 0 0 0 54904.9 0 0 273469.4 0 113844 232492.6 0 271958.4 0 186253.8 0 323274.5 309850.1 290015.6 312631.1 0 0 86414.1 192061.3 0 0 0 179439.1 6786.1 215522.9 325745.1 307505.7 368546.6 368833.2 390643.7 66810.5 199025.5 256384.2 187306.6 194414.7 76418.8 163078.6 71478.6 180153.6 0 225163.6 216235.9 0 363736 0 0 130089.4 289731.6 243413.8 370512.5 0 0 160241.9 426768.3 107592.2 285531.5 120251.3 78063.1 98950.3 233929.5 101134.7 0 175752.4 75653.9 0 97337.2 211714.2 0 118469 88903.5 0 0 324239.9 0 0 0 323329.5 371019.7 340575.8 49452.5 0 0 0 0 108643.6 59293.1 126860.8 0 91277.7 0 0 0 168103.4 0 0 0 0 0 0 0 269168.6 320300.5 131150.1 0 0 0 0 0 0 0 0 0 0 156844.1 188323 0 0 0 0 0 78936.6 0 0 366211.3 331099.3 258186.6 224244.8 325369.1 299520.7 0 0 0 0 0 0 0 0 0 0 50119.4 0 0 0 0 0 0 0 0 0 0 283721.7 0 0 0 0 0 0 0 50036.5 0 0 0 0 0 63166.5 0 0 0 0 0 336990.8 289415.6 230190.3 0 517.8307_207.8 - - - - - 517.8307 207.8 4 517.872_30.9 0 1331401.3 985864.5 1315425.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915124 1127125.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681568.3 1033217.5 1112266.9 1613313.9 1529121.5 1188877.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1448485.7 712210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066438.9 587372.2 537690.4 631387.5 537029.5 518479.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1517098.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1460160.1 935923 1663160.9 1749634.6 670558.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191608.3 540952.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492167.1 933834.2 490569.2 785941.6 688348.6 818978.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2200000.1 1141401.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910004 721558.9 763243.5 0 517.872_30.9 - - - - - 517.872 30.9 4 517.9539_25 160220.9 0 0 0 727928.5 783066.2 778623.4 255999.4 2365344.9 561122.5 4051629.9 2595000.5 233968.3 1375367.3 436333.6 147966.6 469318.8 654608.1 850843.2 722425.7 938555.6 361791.5 0 553242.4 599609.4 0 0 332271.4 822183.4 2562272.4 213492 729576.8 1203253.6 1284056.9 1258385.7 347890.9 3102508.8 701285.1 530349.9 940222.2 288626.2 1781726.5 420005.2 157516.9 3999533.8 2002818.7 332541.4 447467.8 140935.5 355394.7 0 0 1452634.5 0 666528.9 2150969.6 363254.9 590211.1 87008.8 1718775.6 1742754.1 859188.1 0 803602.1 1356944.3 381840.5 85050.4 2530628.9 342745.4 175751.4 1390609 623908.3 572204.9 751890.6 2521457 2680450.8 62843.3 2245410.5 166232.2 369225.3 343382.4 1293239.6 1863321.9 4080635.7 783220.1 380320.3 692448.8 260966.9 211490.5 345913.2 1233795.1 44882.6 2469.5 208769.1 344084.4 2783664.4 279977.1 0 0 0 2182744.6 309925.3 0 936791.3 688675.9 689043.2 1175058.2 750686.1 353636 788491.4 553555.9 1589015.9 670715.2 297639.6 864628.2 675719.6 3005295.2 1150473.3 784449.8 499288.9 478364 785581.5 462284.6 0 722653.2 461426.2 408123.8 423295.6 370080.4 991613.1 362804.5 1679883.6 756193.9 1556923.3 1446332.3 371501.7 460357.2 0 318824.1 264536.2 2278971.1 811656.2 779041.1 387759.8 663360.2 382529.5 3267790.5 784191.2 5885702.2 0 0 1223368.1 201256.2 762956.4 1221787.7 1358842.1 52875.1 242587 667394.5 909901 3167553.4 1992467.2 0 1145750.8 839266.4 78798.6 232104.8 0 969891.7 596535.5 296271 793083.5 756134.2 145138.1 0 1791161.7 1718141.5 451454.8 2708456.9 1430766.2 2275195.7 2459056.4 359803.5 0 1326879.4 1069042.3 399037.3 0 935143.8 1536328.4 0 1062710.2 2295510.7 3210002 1047412.3 61050.8 0 0 0 0 0 0 1108813.8 539781.7 371412 2233735.2 446707.7 546418.9 781582.1 2204341.6 735179.2 706682.1 459585.1 841888.2 824216.3 641435.1 517663.6 612646.1 376177.9 957409.7 264220.9 782421.9 0 0 448735 1711497 1574021.3 1390552.7 558139 420654.5 463491.7 1240594.4 413772.8 964365.3 0 373971.4 5999077.5 589280.4 384841.4 1619399.1 839171.9 1811814.7 491565.1 1014409.6 0 0 462562 517.9539_25 C00063 CTP;Cytidine 5-triphosphate;Cytidine triphosphate M+Cl Unique InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N 517.9539 25 4 517.9884_19.3 977522.4 615351.4 1451546.9 642397.3 928895 772582.8 800395.3 711161.6 723477.4 906787.5 873331.8 1002874.9 954139 641630.4 747223.9 877091.6 956667.9 775100.1 573091.7 706531 1419254.8 888298.7 784150.5 757349.8 806262.9 607838.5 389716.7 747905.9 1057757.8 873260.5 351432.1 775846.2 1342862.2 830661 930358.6 718228.1 527889.6 784606.5 769343.9 881796 728202.6 761045.6 722524.1 720675.7 827133.9 873357 704319.5 825211.3 750310.6 728451.4 633951.6 0 0 0 762075.3 809630.4 918418.3 840730.5 739793.9 761809.6 987483.2 691988 836461.5 813091.4 1136045.3 827519.6 737007 902479.3 1022289.4 659336.9 1097237.1 755984.2 766238.2 736440.6 267747.5 0 807683.7 1038637.3 879334.8 744022.8 869603.1 867263.9 1134095.5 817466.6 802658.3 744956.4 853482 661179 761559.3 705268.2 651084.7 738132.4 700674.6 722676 759328.5 767447.3 685719.1 378485.2 481418.8 1714687.1 181377.8 351470.3 403056.7 646761.4 906250.6 866976.4 911607.4 734369.2 861716.3 813748.4 1270360.9 773609.1 684968.1 1015607.1 893067.5 913591.3 1005342 941430.3 792609.5 753855.9 877200.5 1087305.4 804603 682161.3 777809.7 812393.9 0 825464.3 928614.4 818566.9 773480 817772.2 1153672.8 602954.9 742176.5 774665.9 854181.8 0 806570.6 793927.5 931849.6 800558.9 686026.2 753050.6 901873 1056373.4 0 168813.9 0 357937.6 406963.5 510610.6 891836.3 759952.1 937777 625482.8 614587.1 817326 743353.5 783157.2 1111756.5 898636.3 839623.2 851383.5 883161.1 1135162.9 641410.4 816631.4 954920.5 1048966.4 758485.5 887153 1001980.9 525815.3 610077.6 969548.8 825625.3 762406.3 757059.5 895774.7 711103.3 1348621.8 791757.6 745836.1 789531.7 805724.5 861614.6 771237.6 861522.1 987056.9 781204.6 943049 903595 828887.3 1014196.7 755995.5 762829.8 853193.6 198513.7 168174.5 535239.6 425638.6 1038139 871560.7 849293.2 879203.8 907857.6 955313.5 999822.7 988215.5 705738.7 857515.2 1025743.2 818260.2 901912 885789.4 779134.1 842349.7 909142.3 873632.8 850164.7 933378.2 172297.8 98689.1 863069.6 1044970 911717.1 990727.3 884461.4 1007570.6 1036787.9 776470.6 787405.9 795730.7 0 826296 848663.5 791255.5 821797.7 856872.4 837670.8 770572.6 844784.6 731949.8 763510.8 784240.4 740526 517.9884_19.3 - - - - - 517.9884 19.3 4 518.2465_99.9 172339.3 115498.2 132251.3 119371.9 202682.2 327589.3 94445.4 206176.5 1820380.7 650685.6 734878.7 1168724.2 241916.9 313405.6 150310.1 187408.4 383709.3 279622.2 260800.3 216544.5 210800.5 257546.4 106064 370214.2 71167.4 156947.7 128765.4 227166 271004.1 754647.7 419420 215252.3 127563 193511.3 627837.8 95805.6 418275.5 69357.3 385357.2 361465.6 1716040.8 1469694.8 69164.6 252789.5 777891.8 433478.7 195174 231398.9 89932.9 97887.9 221947.2 183804.6 185835.7 307624.9 582215.6 99090.7 884412.7 897690.2 243808.1 459436.1 238541.9 86451.3 67451.5 551888 273543 37554.1 837926.8 38203.4 141950.8 71278.6 214230.2 108296.5 577089.1 56109.4 133952.1 254722.1 164731.8 779629.3 218721.7 152917.4 729127.1 187078.6 259674.9 0 436711.8 782123.4 397886.2 52259 436915.3 23904.6 1891792.7 707032.2 1293579.9 51827.4 19629.5 323234.3 41316.6 83640.3 100185.3 131533.4 0 0 40047.4 750151 22632.9 41495.9 0 243381.7 19233.6 949995.2 138124.8 184223.8 330198.3 325796.9 666179.2 707391.4 979225.1 200690.6 468746 0 585539.8 480829.2 283690.8 0 215656.6 0 951839.7 226510 335718.3 713842 338661.5 1017005.5 842618 393262.3 0 883579 0 0 19897.7 22790.1 736724.8 846761.6 713424.4 570750.3 723492.4 0 225922 0 70899.8 93234.1 71765.3 39833.5 743700.8 435704.1 24775.6 51002.3 68470.8 490627.4 381647.7 36179.7 453325.1 298937 241482.8 0 781277.4 823531.9 0 1099959.7 0 64417.9 0 224764.9 494649.2 98713.1 57173 326015.4 175616.9 92977 201157.2 1432848.2 0 341687.3 1205736 336343.9 391757.8 177076.8 451451 247988.5 392181.1 225533.1 344464.8 133343.5 1393198.5 516902 277017.4 1362404.3 164205 165636.5 80028.5 111130.3 0 0 674746.5 130577.1 447784.8 903459.7 808334.7 230923.3 355192.1 454659.3 648335.8 599689.9 925972.7 192607.5 0 468465.5 135727.9 1336993.3 0 388146.7 573154.9 914538 65379 51072.5 0 362077.2 425128 0 73195.8 874151.1 1212021.5 808555.6 0 97615.9 0 370701.7 768524.2 293596.7 495041.5 0 33310.1 135301 387962.5 192357.2 0 45136 88824.8 518.2465_99.9 - - - - - 518.2465 99.9 4 518.2492_192.7 466507.3 75245.6 167475.7 87002.8 257737.4 72350.6 144735.3 676255.6 191422 161783 305538.1 158326.6 162093.7 156175.9 259530 283190.7 337191.2 364920.3 506347.9 136831.8 122430.8 138914.9 308879.7 204845.8 57058.7 239924.4 329087 206276.3 50504.7 507022.3 253076.7 645967.7 41852.4 107449.1 276827.1 32816.5 137763.4 94989.3 301755.9 213317.6 123114.8 175280.6 519530 134633.4 142692.4 63268.9 304817.4 183628.3 175405.8 340353.9 139542.8 150410.7 249276.3 149975.8 147215.1 729201.2 276826.2 139199.6 97202.4 131800.7 330805 319321.6 669226.7 118905.2 362364.7 278286.4 171732.3 95501.5 53482.7 241754.4 328949.7 275852.1 160339.6 98511.5 92565.4 392501.8 290115.9 156210.4 467411 82106.5 252691.9 95359.8 114934.2 361083.6 156959.4 142093.5 107413.4 95973.2 170800.3 90589.2 439722.6 208145.7 200345.8 141305.6 398527.3 479935.1 121035.4 110106.3 63169.9 123185 215517.3 72886.3 86549.5 85120.4 379807.3 312278.5 273042.6 126992.8 830682.6 290716 173229.4 493540.9 150217.8 143089.2 198822.2 151665.6 110634.4 185496.4 190292 14142.8 262268.3 363282.1 365055.5 171500.1 92559.6 329566.4 343484.8 304831.9 195504.6 132025.2 156749.5 122572.2 234692.3 505013.3 194191.1 140674.4 178589.7 0 109983.9 441449 241038 156345 180173.4 182711.9 80623.2 230520.9 202490.2 198950.6 41369.7 48983.1 59508.5 32000.1 374004.6 0 175133.2 47895.3 143386.8 270934.2 290405.3 256020.5 163255.8 152085.6 671365.4 18764.2 223410.2 165841.6 151372 352118.4 87359.5 391754.9 89524.5 0 234343.9 97665.7 401981 127941.9 490108.1 335769.1 261257.4 178496.8 121510 308187.6 272290.4 131418.4 244373.2 367025.7 383826.4 151720.4 331325.6 158252.1 162032.4 95582.2 327630.4 529082 226693.4 136528.2 124120.6 140352.1 115322.4 112915.9 212435.8 64642.3 153495.3 289099.4 162113.3 206622.9 144631.5 130292.4 118348.2 143808.2 0 0 0 686364.2 287257.9 0 150532 134073.9 68022.4 120633 146223 145332.8 409153.5 429586.6 253347.7 365302.6 192693.6 159970.2 76264.2 115041.5 111943.4 0 275973.8 257500.9 0 92854.9 191608.8 443860.1 161980.3 135781.2 186629.7 677430.9 162484 544582.9 186653.2 140249.1 284224.1 518.2492_192.7 - - - - - 518.2492 192.7 4 518.289_177.2 0 158726.1 193048 249749.2 0 0 0 0 0 0 298552.5 0 0 0 0 0 0 0 0 0 0 0 0 148309 0 302111.6 276603 88623.1 0 189905.4 0 0 48578.5 0 0 0 0 0 0 0 174141.8 0 0 0 0 0 0 0 122625.6 52172.9 232556.8 136753.4 226503.9 261750.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191095.4 235064.6 0 0 0 0 42710.2 0 0 0 0 0 0 0 0 0 0 19104.6 0 0 0 0 0 240901.9 188194.4 123269.9 73667 179151.9 230333.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31342.2 0 192826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235391.8 273756.2 38181.6 0 194920.5 107998.5 0 0 0 0 0 0 0 0 0 0 0 0 0 374738 0 0 0 0 0 0 0 160160.7 206794.4 0 0 0 0 0 0 0 0 0 0 0 140152 0 0 0 0 0 0 0 0 0 343759.2 315040.3 69866 87549.4 159298.3 107594.9 0 0 0 0 0 0 0 0 0 0 599341 0 0 0 0 0 0 0 0 0 151554.3 97659.1 0 0 0 0 0 0 0 0 0 0 0 0 142975.9 0 0 0 0 0 0 172253.3 95912.7 0 0 518.289_177.2 C20546 Terpendole C M-H Unique NA 518.289 177.2 3 518.3003_59.5 150822.6 379165.1 90330.2 122625.2 0 0 531530.5 145811.7 0 0 75026.5 15886.7 0 0 0 54269.5 0 0 0 0 0 873932.8 427745 66534.8 0 138068.2 112650.2 88313.6 457278.4 0 185954.7 0 0 13565.7 0 0 0 0 1329284.3 0 218307.4 0 0 0 0 39173.9 0 0 72105 224830.3 595665.7 377825.2 70140.1 202702.6 0 0 0 0 0 0 180900 410441.7 0 252292 239677.7 14088.6 0 23212.8 0 0 88857.2 0 127929.9 0 205766 118240.4 484501.9 439702.2 0 0 0 447798.1 0 176198.2 47946.5 163264.6 0 452849.8 0 0 1387206.3 0 0 0 0 208412.9 0 42665.5 141260.1 677705.7 254883.9 40710.6 32586.2 21622.1 15087.3 391566.1 0 47701.8 0 0 0 911842.1 0 0 0 0 0 295565.5 199080.8 0 494140.7 0 0 48869.8 0 0 133019.3 0 122830.7 0 357285.6 24318.6 0 749624.8 0 232518.6 161185.1 0 636553 0 28983.6 905730.6 5607.1 0 0 0 201267.9 120096.2 557115.4 123583.3 166161.9 0 2004685.7 48397.3 443983.4 78949.1 24198 129865.8 59433.2 0 0 0 0 0 0 0 0 466389.5 154684.9 276868.4 36398.9 132250.7 204118.6 28060.3 28567 0 0 0 0 0 0 444278.5 0 0 275347.1 0 54522.8 0 0 76916.9 8232.4 12993.1 1448208.5 336572.4 429423.2 38539.3 97538.3 76293.2 106421.7 599441.9 228621.6 133999.6 95348.1 228020.2 41480.2 220159.5 70863.2 0 48042.7 119439 223212 79389.8 220811.2 19761.8 0 82048.7 0 139907.5 0 0 750212.1 0 285268.8 331200.6 0 0 103141.6 0 0 0 0 0 0 0 0 0 186105.6 0 0 0 0 0 67290.3 378112.5 217816 683512.9 306911.5 518.3003_59.5 C09941 Hypercalin B M_[-0] Unique NA 518.3003 59.5 2 518.3932_242.4 261962.5 0 349548.8 280293.7 530175.5 4099821.5 4844179.9 1697697 1852984.8 1414706 350175.1 905164.1 163650.1 214623.3 386376.5 377073.6 429799.5 832909.5 451483.4 0 735884.5 2265051.2 3868303.4 511326.8 922403.2 358716.9 626918.9 628553.5 4013495 776075.4 645036.4 2220707.4 1517177.7 630778 667313.4 1234489 871048.6 455606.8 387124.5 339114.6 457042 1691763.1 1012677 0 1812047.8 4052276.8 426071.5 112721.8 384671.8 0 0 773128.1 489683.3 465489.1 754258.7 945835.8 0 747449.5 820461.9 525049.5 598383.5 577493.8 939503.1 454192.1 0 1160257.3 5845152.4 539840.8 910405.9 356075.1 541369.1 506368.3 1409834.2 0 424093.4 350485.9 577658.9 1921494.8 1551672.6 1501686.9 513924.5 1565476.7 917029.6 975309.1 3234901.5 5308890.8 3377077.9 604615.1 435014.4 0 427660.1 576315.8 692112.1 0 1111792.2 1041889.1 3625709.6 469981 510579.3 0 0 571124.2 0 1632681.6 925087.6 305879.4 416068.5 0 1180682.7 1525417.7 266319.6 472379.1 466992.4 578891.4 835988.5 522173.3 3830767.1 537565.8 0 4532414.3 435903.5 680895 472162.3 499931 1315883.5 0 641651.4 1111598.2 603650.9 599614.9 652090.4 1242040.8 728969.4 640689.1 874398.5 1481762.3 0 0 3815316.5 635079.6 3037165.2 497265.8 310207.7 281823 4910373.9 0 430466.8 743687.7 0 0 291110.1 0 2569078.2 0 5983320.3 0 718755.7 669993.8 327191.5 608409.5 409987.2 2511549.2 468838.6 2334780.3 0 2084178.9 1628844 366589.5 1528212.7 967954.8 289549.7 860324 499604.3 626169.2 0 752494.9 1749931 506733.6 0 442146.2 2386900.7 276578.9 920258.1 0 576238.5 0 493707.4 0 0 563824.1 1429954.8 0 3699481.9 535393.2 616270.8 452141.7 924355.9 0 0 0 986005.5 107020.9 638107.8 5617193.9 2210449.2 907269.1 763341.4 889140.7 1827799.8 685823.2 1482286.7 1398206.6 2828815.6 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505458.7 0 1238786.3 1495477.5 298478.1 0 0 737482.6 435777.5 214867.6 527161.9 0 757641.3 553270.1 0 0 274056.5 523128.9 0 0 0 0 0 0 0 644209 1350728.1 685576.4 667746.8 287916.1 451490.8 632855.3 335250.9 973562.2 229793.5 435220.7 1631900 419532.3 753181.8 659716.6 0 200668.9 447260.7 907302.9 890281.4 0 268987.4 0 1268721.8 586265.5 1029613.8 640684.4 689686 1117626 823730.1 1195410.2 903137.1 575842 392003.1 0 458282.5 389987.2 1045572 352483.7 0 647682.2 827951.5 0 0 0 0 0 0 0 0 400024.4 468205 303762.5 557270.1 776547 447108 428821.4 1072490.9 811717.4 131365.9 355512.1 516288.6 1284164.7 251006.3 1061258.2 420777.4 469875.7 350685.1 622646.4 1016784.5 0 0 1040163.3 188033.7 254703.8 530901.3 885435.6 474826.4 776019.2 1257989.3 1115510.4 1175353.3 1132892.6 611361.5 868943.2 346616.4 658260.7 842936.9 1098474.8 0 1145920.1 674803.1 976354.4 0 0 0 0 0 0 0 1129566.5 1028696.7 338972.1 524838.3 521819.8 530094.4 0 520079.4 684289 772601.3 916761.4 0 540909.4 709511.4 929248.7 293085 894608.3 1375542.4 453485.9 0 0 932215.9 1000839.3 649171.3 0 339165.6 848549 729808.7 0 326020.8 306085.4 0 661268.5 371336.4 1459633.4 0 578799.2 323220.1 983372 1108242.4 0 0 0 73029.7 519.1274_44.2 C09010 Khellin 2M-H Unique NA 519.1274 44.2 4 519.2233_96.8 3851803.5 6635740.9 18630052.9 18434552.8 0 3466866.7 0 0 7648916.4 0 0 0 0 0 0 0 0 0 0 2979906.8 0 0 0 0 0 20223472.1 20066748.5 0 0 0 3143135.6 0 0 0 0 0 0 0 2920744.9 0 6422653.2 0 0 0 0 3689112.4 0 2919440.5 18777201.9 18251646.9 7921782.3 437873.9 6347278 6154620.2 168851.3 0 52075636.1 49459322.5 0 0 0 0 0 164945.4 0 0 1107352.2 0 0 0 0 0 0 0 6570628.4 6669147.8 0 0 0 0 61677083 0 478321.3 0 21290972.4 1056752.8 17787504.6 288254.4 0 0 0 64041357.2 0 0 0 0 0 6166382.1 6137638.3 629763.5 3071240.7 7465431.6 7339848 0 79331622.1 70795749.3 0 0 0 1475961 0 18110551.4 0 0 0 0 0 0 0 1438714 0 0 1524572.6 7797832.6 1429211.6 1445146.1 0 1505116.9 0 1383877.2 0 0 0 21605272.5 0 0 0 0 1409160.8 1409365.5 1576458.8 0 0 0 1632401 1479128.4 7815341.2 7886090.2 2851360.9 0 5595997 4306809.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5449659 4589434 0 0 0 0 0 0 0 0 0 0 0 58061914.1 0 0 0 0 0 0 0 44050277.1 0 7978574.7 7428847.7 0 1312941.2 9792059.2 9679171.8 893839.4 0 0 1318805.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10000852.8 9600175.6 0 0 0 0 0 0 0 0 0 0 42060977.1 0 0 0 0 0 59776400.3 0 0 11022284.2 10485609.1 1983739.4 0 519.2233_96.8 C10605 Maculosin;Cyclo(L-Pro-L-Tyr) 2M-H Unique NA 519.2233 96.8 4 519.2784_292.1 8157424.4 2291716.7 3327899 2282739.6 1965962.6 1445875.1 801401.3 2067494.9 813274.5 834862.4 850310.6 2079613.7 1244470.6 1024388.4 704617.5 616703.9 1516616.3 803712.8 798160.4 2307765.2 1183623.8 1341001 660190.4 838126.9 958835.4 1533429.2 1290191.6 1020003.8 1261732.8 838597.5 1409915.7 510112 976896.8 692695.4 3137730.5 1085880.8 1405855.2 2010808.2 1364005.6 1430463.8 1601895.6 2572459.5 1060059.8 771827 1152965 2124209.4 742161.6 906625.2 1839249.1 599542.9 587231.7 1087790.2 1689867.7 2481687.3 582978.5 783306.8 3302298 3450510.6 2027844.4 2886008.3 790282.9 163399.4 301815.4 879726.5 2182253.7 1185884 0 697670.2 1479206.3 1721089.7 928245.3 1025906.2 57019.7 1409088.9 2387548.3 809294.5 180343.9 504688.5 345703.6 2069209 3111209.3 1271608.9 1832078 383978.7 4153375.9 538167.1 1190807.6 1140052.7 937995.8 2325323.3 900031.4 2865471.7 400863.7 1430973.2 1950160.6 345018 142656.8 3477353.8 1772145.9 3514661 1802118.1 1601025.5 1806805.3 1534961.7 1117709.2 2638593 1048955 1222685.7 1664153.3 936704.8 1367320.4 994532.9 1511331.6 1667576.5 1118784.8 1523190.8 1205826.6 1428645.5 910268.1 1408268.7 1219245.6 797770.5 569694 1147536.7 848556.9 1311986.8 4845183.1 1239016.7 1694386.8 1357275 905830.5 724523.8 1150936 935546 1225191.8 1249758.5 1511663.8 7883164.6 2005366.1 1553621.1 817304.6 817612 661320.6 734148.5 823154.4 621160.4 775201.3 1596755.8 499292.7 481061.4 1638532.1 1880502.1 2276609.8 1367808.4 7568950.3 1188930.8 2301227.8 1550553.7 2460423 1581952 1508120.5 977463.8 1616069.9 1805089.6 371580.8 1338229.7 1761413.8 2284506.6 870085 1545461.3 1789902.5 1088875.6 1396106.6 1526866.3 678998 695687.3 1030706 833206.9 937726.4 816608 791267.6 654011.8 1332306.4 432600.5 978501.4 1185528.5 1742989.7 1099338.1 543698.6 1072243.8 1781594.1 781794.2 1364521.2 1296239.7 2362011 711733.1 661978.9 4063345.7 395197.9 1008087.3 738014.8 917003.2 981648.8 388416.8 191200.9 1911299.4 1336476.6 842476.9 511935.2 688334.5 2405144.6 2491263.7 388790.5 883126.1 2468006.6 1613037.7 1014990.1 1026245.3 1791793.9 1723113.4 1054728.3 1661302.3 1811170 3109803.5 1238918.1 769769.3 990559.2 436999.8 1709924.3 0 1501387.4 1812746.5 2478098 244017.8 7553304.6 1458661.9 1528696.7 1458901.3 752324.3 1097099.4 1492825.3 1456948.7 1240432 1942244.2 3200062.5 1288189.9 1798755.6 519.2784_292.1 C09091;C09695;C17744;C17767;C18135 Euphorbia factor Ti2;Lacinilene C 7-methyl ether;1-(4-Hydroxyphenyl)-1-decene-35-dione;Condurangogenin A;Kondurangogenin A;Dihydroshikonofuran M-H2O-H;2M-H;2M-H;M-H2O-H;2M-H Multiple NA;InChIKey=VMEKKHYIQYOLHA-UHFFFAOYNA-N;NA;NA;NA 519.2784 292.1 4;4;4;4;4 519.4055_264.4 776457.6 163261.3 349013.9 506388.8 938964.5 12736862.7 4927906.5 3561723.3 5446675.8 8497902.1 3021678.1 3624874.3 231170.2 861405.1 5311993 783110.2 249291.5 1152145.4 4093920.9 432455.9 1285795.4 4752296.3 2825837.4 251167.4 1168785.8 332778.3 264754.4 3957056.1 7941414.8 1874435 419050.3 3393152.9 2797921 301943.1 2770839.4 3036479.4 408994.8 1040815.5 1802557.3 427342.5 4078711.1 3542972.1 7012171.2 160583 6682709 13590701 752156.8 2808606.6 289012.2 348073.1 120501.9 260014.2 367896.4 979432.8 684286.7 2414484.2 496791.8 894379 4415569.8 4922277.5 556020.4 1471431.8 3689625 556322.9 507092.6 5206184 9319347.2 3389775.8 5874937.9 582337.2 1007269.1 525590.3 3130751.9 643675.4 497531.9 896454.8 132822.3 3601426.3 11944657.9 5180694.9 1977114.8 4385577.3 862287 1980912.8 1641683.2 8596703.3 2593735.6 511359.2 4001598.8 935760.2 712595.9 237568.6 639735 489749.1 2848009.1 8752978 10987092.9 390952.8 1027680 365841.6 201129.3 954996.8 908799.4 3727503 8332512.2 2184716.5 1338671.5 1121673.1 2467166.2 4327390.5 233105.4 2487242 961224 493415.5 1757938.6 337619 8138605.8 1324188.7 1432024.6 7612163.3 1745601.3 977906.6 1928860.1 451726 5595013.7 1102320.8 3901977.4 2047761.5 904896.8 1300646.3 249536.9 7525504.1 1570468.4 1796267 211560.9 4746731.8 570587.7 0 8940389.6 2395984 9465145.7 691555.3 1012403.1 136391.1 11714329.9 846045.7 768253 1376308.9 284889.5 1228212.5 1138096 787594.6 11384275.6 1461205.8 6920474.5 962004.2 1005710.6 3185372.8 2463757.4 1363923.2 4637227.8 2560424.7 1073892.2 2804061.5 1107250.9 7671501.5 1679155.9 1224545.4 6374591.6 777660.7 1333867.6 1641038.7 4049859.5 1558213.6 1048937.9 1067205.1 2307196.8 1339090.5 1555247.8 1767454.7 9353099.3 2300637.8 1250107.6 1529040.1 1474831 1058620.3 1367630.3 1248073.3 992540.2 1217262.5 2344162.5 1156390.9 16625879 1458725.5 1739520.1 1736366.3 1753284.7 1395256.6 898751.1 293132.8 576751.8 431424.1 1723067.4 15711074.7 7190629.3 3911154.5 2391926.7 507086.2 3861721.7 2161807.8 1642974.2 2787053 5759785.4 3119964 1832568.7 612616.5 6626215.4 685028.2 841064.5 6760701.2 3760320 3669946.4 668273.1 661422.5 11401263.6 1657989 454734.4 1224103.7 1289894.4 4171883.5 2488413.5 3655698.7 537036.2 666724.6 0 989147.3 2991960.3 1621422.5 1274747.1 733091.8 915852.2 3291869.4 2799076.3 640226.6 476264.7 521541 800206.4 519.4055_264.4 - - - - - 519.4055 264.4 4 519.8679_30.8 817488 2498726.6 1908326.4 2489102.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658308.5 695652.1 0 113171.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1783001.5 1527192.8 897677.6 1705406.4 2032726.8 1235114.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2651814.9 2026430.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107093.4 698228.3 1388278.9 1251424.9 1113875.5 755936.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1717248.9 0 0 0 0 0 0 0 0 0 0 0 0 0 90839.8 0 0 0 0 0 0 0 0 2726466.4 2393746.6 1508289 617339.9 1580049.6 884672.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1348044.4 742409.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1983184.3 2810294.9 1106655.9 918882.6 976640.3 1104233.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3364148.9 1936739.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1559308 710190.2 769228.4 0 519.8679_30.8 - - - - - 519.8679 30.8 4 519.9854_19.3 643902.2 233601.8 402106.3 408962.9 550946.7 754361.9 315955.9 804470 490727.9 636332.5 327244 599272.9 635466.2 549251 337609.7 342185.4 743566 403435.2 555540 788557.6 566172 340228.1 322372.3 589855.7 418344.2 213999.8 348623 321013.3 528527.7 328214 374159.3 668942.8 343720.1 344198.6 1032291.4 290432.3 324797.2 289371.1 364094.3 549660.8 283900 421665.8 410205.2 558074.3 478223.8 369201.8 320609.9 364063.9 290023.9 279635.1 269112.8 0 0 0 361140.8 736634.5 515991.7 419500.6 405844.1 781022.4 580980.8 420714.8 374234.5 585822.4 490078.7 391714.7 379533.5 672857.4 601459.2 400934.7 559050.8 347824.3 355097 323167.9 0 0 369856.5 554747.3 425128.9 493117.5 424701.9 433825.5 511185.8 395523.7 465319.1 353821.2 652877.5 652197.9 506751.6 414237.7 802766.4 310000.9 385522.8 480403.1 309320.9 357965.4 489367.4 0 93966.4 96106.9 0 174662.8 191743.7 354264.6 918914.8 237713.8 398681.8 425828.6 551158.3 385677.6 428988 441929.3 380970.2 377455.1 376470.2 631337.3 681221.3 400245.1 364264 357757.5 446218.6 640043.7 439716.7 214072.6 395012.9 388654.8 500246.8 367111.9 409556.8 365469.4 592119.2 375347.6 364157.6 600092.6 447761.4 496988.5 366827.4 0 380130.4 374784.8 409605 370886 1207988.7 370313 564682.1 460669.3 0 0 0 189797.6 786524.3 219168.2 678389.3 288152.1 402108.1 219315.7 284205.1 768361.1 388376.4 450638.2 286346 356044.7 342995.7 358797.4 353712.6 876378.8 558592.5 643462.3 423229.4 415261.6 522773.3 483156.7 684050.4 379064.1 240373.8 428073.5 392052 342793.4 697770.9 394946.9 386430.1 396292.4 558761.7 296086.4 550671.2 570495.5 638522.6 332875.1 464993.4 771005.5 496720.6 497935.3 500135.9 603459.1 456831 348058.4 338011 175229.2 200046.9 170001.8 301840.8 5970.7 467605 428445.2 365809.5 643881.8 434039.8 387154 437603.5 404396.7 354174.2 333058.3 435208.6 337377.9 641941.3 394314.2 402052.2 689661.2 404327 378825.3 335407.2 703469.9 0 0 434086.5 874485.9 411992.7 413238.9 463558.1 430451.3 617237.3 494555.4 375047.8 454372.8 0 347792.6 355047 858690.9 832457 454558.6 461273.1 769623.9 349662.2 376453.1 366689.2 325613.7 296836.4 519.9854_19.3 - - - - - 519.9854 19.3 4 520.2273_97.2 0 2020592.8 4972155.6 4954619.1 0 0 0 0 2165640.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5403113.9 5247461.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1681936.1 0 0 0 0 1191039.2 0 0 5023749.3 4935679.1 2303289.3 251696.3 1886153.5 1845408.3 135044 0 14935619.1 14217751.8 0 0 0 0 0 144427 0 0 399747.8 0 0 0 0 0 0 0 1978331.5 2009249.2 0 0 0 0 17795305.9 0 228243.3 0 6099058.9 396511.2 5213130.8 182772.6 0 0 0 18599340.8 0 0 0 0 0 1892831.9 1863908.6 273903.3 719777.1 2004709.9 1947966.4 0 22206365.4 15183605.3 0 0 0 0 0 3714001.6 0 0 0 0 0 0 0 0 0 0 0 2036278.3 0 0 0 0 0 0 0 0 0 5974075.3 0 0 0 0 0 0 0 0 0 0 338792.1 0 2057713.4 2049279.5 573293.7 0 1469399.3 1423602.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1741031 1454209.4 0 0 0 0 0 0 0 0 0 0 0 17027265.4 0 0 0 0 0 0 0 12952678.3 0 2454643.1 2290103 0 1245905.4 3884063.9 3877976.8 900158.3 0 0 1170280.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3936140.4 3899545.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17012162.6 0 0 3616921.4 4097538.6 1248835.5 449983.9 520.2273_97.2 - - - - - 520.2273 97.2 4 520.2649_205 1109118.7 901232.9 890116.7 863442.6 665397.7 568869.2 1061076.1 1114964.1 696211.8 1188331.9 2560712 699909.4 804152.8 949098.7 1535098.6 1263566.4 1311319.8 580465.7 1414329.3 728499.5 712008.8 546993.4 953361.7 1371865.6 846151.3 704116.3 880894.6 1745083.9 836698 1995910.9 1178003.1 1099763.7 867251.4 809165.2 827771.2 1060335 715825.6 766152.7 1229709.9 691615.7 727311.4 426384.9 1242227.4 641881 1214134.6 1658846.9 1175062.3 703425.1 848270.5 797693.9 1623730.9 1558695.6 1305882.5 1361907 653153.8 1370790.5 949431.7 830015.3 1105648.6 626124 739009.4 716661.7 1799709 556852.2 657702.6 1152350.6 979468.4 895295.9 1052447.2 1641833.9 691070.7 741896.9 719405.4 749914.9 1210470.9 1207976.1 907860.6 689519.1 1140396.9 543567.5 736303 337440.9 1422431.5 1793352.3 449869.7 825369.8 499975.2 1597234.4 350114.6 1268179.3 720931.3 439332.9 735789.4 1086033.3 1956127.7 932307 1383840.7 1099880.7 1066845.4 1016062.9 1643717.1 1418121.3 1484738.1 1141339.1 953350.6 1171494.5 1290068.4 969009.3 896571.6 891905.6 1087463.2 664131.7 896292.3 1080710.5 527808.9 836663 810003.8 678560.2 502217.9 648053.8 1081565.5 718454.7 665203.1 1575249.6 955318.1 1319931.3 567170.8 642594.9 879236.4 777465.9 590319.4 961495.9 680730.9 421135.6 755077.3 719503.3 1441982.5 0 450262.2 936263.3 433673.1 680698.7 1361715.2 956230.3 167965.2 1465511.5 1684090.3 1779188.9 1650756.8 1835025.1 1639460.9 1387266.2 639386.4 1122277.6 726816.3 437773.2 780951.3 974614.6 1146266.7 1002493.1 909775.3 513503.6 1365120.1 595345.1 808480.5 0 808953.1 1253045.2 431783.2 654932.6 692927.9 0 987793.2 1666099.8 1366002.2 843175.5 1590345.8 894909.6 1024878 536435.7 367009.9 427914.9 1107254.3 622157.3 1431055.9 502016.7 1269380.6 345307.7 1268436.2 754972.3 717864.2 807000.2 803128.7 1435804.7 924455.7 679702.1 1473727.5 1362531.5 1615795.4 1536251.3 1456292.1 1322068.3 748113.5 844300.5 1003577.7 881374 777131.2 992317.5 276109.1 1161290.4 520598.6 254554.4 464648.7 1447147.2 1141194.3 1346995.6 116588 966582.8 1208361.5 739981.6 343493.3 693769.9 1299641.1 1379462 942091.1 362973.3 1005941.6 1036821.2 1172786.1 866053.2 1020858.3 871141 1417554.8 1151285.7 0 1206215.4 1052343.3 402113.1 1328419.1 823271.8 1041365.2 1353964.1 341447.2 1521021.4 1582095.9 979795.8 1354329.9 520.2649_205 C20741 Novamethymycin M+Cl Unique NA 520.2649 205 4 520.2817_295.2 915732.7 245938.9 433690.3 133715.4 0 0 238398.7 0 142061.5 0 0 116948.4 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756077.8 849296.9 0 238 624494.8 0 861853.6 0 0 470077.6 0 0 1526642.1 1234768.8 0 0 520.8219_23.8 - - - - - 520.8219 23.8 4 520.8247_141.4 7993.8 96114.1 145453.4 59786 126370.3 192157.8 208506.9 82593.2 96183.7 89058.4 172866 144651.4 112861.1 159636.6 87265.2 186971.1 39277.6 72347.2 128635.6 100606.4 105682.8 101591.4 179798.3 201541.7 123671.7 24372.1 67736.9 55035.7 154957.5 100770.4 191107.4 112604.3 123226.5 85033.7 188300.3 40801.3 117121.8 231111.3 85748.4 177651.8 224952.8 102841.8 135723.1 49905.8 95405.9 160584.6 62078.9 72594.2 5126.8 217650.1 59182.5 0 72838.7 96714.9 76523.1 122673.1 133828.1 119039 223061.9 170540.6 69027.7 196708.9 236845.9 108598.5 140977.1 117288.9 73358.8 76871.8 97117.3 84992 41673.1 63581.9 68691.1 168671.1 124623 174645.6 214881.5 127723.5 108368.7 70326.9 56051.1 156674 177004.9 76187.9 78595.5 78027.9 69280.3 215923 43747.8 73417.2 77392.7 109264.7 39853.2 100920.7 140055.5 104351.1 45433.6 239859 264615.5 0 0 228480.7 260824.5 106877.6 117085 206046.4 93995.8 96993.2 126112.7 159170.3 71935.7 100553.3 106839.7 136466.3 114826.2 142071.7 125738.1 101162.3 114469.8 66627.6 84349.3 107391.5 112668.1 32693.5 147552.1 88255.2 181488.4 100462.4 91121.2 106399.2 150391.1 61996 77085.8 137348.8 113657 84208.8 43500.5 106995.3 73246.5 65465.2 125949.4 59954.2 105361.1 66963.2 152605.2 335012.6 21705.9 119788.8 38972.3 137827.3 98967.1 185960.2 77103.1 135219.7 135117.5 185870.9 235723 43642.7 45381 119583.1 87786.8 81241.6 179875.5 152903.3 27962.9 90533.3 108235.7 90214.6 171474.8 60031.2 65321.6 104797.5 18529 55135.2 256713.7 128013.4 86235.9 35110.3 71750.1 183742.2 123036.3 0 150932.7 193991.3 96079.5 169279.6 167290.2 97074.2 55831.8 89934.2 0 93432 65598.9 136632.7 161838.7 197457.4 69874.5 80241.2 0 0 190091.5 75953 0 85896.3 193757 55540.6 63640.8 0 0 0 122674.8 145846.6 57717.3 0 0 151351.1 0 102409.5 57406.9 135159.9 73828.6 0 203129 266677 128147.8 50692.1 139655.6 12872.5 190560.3 0 62107 131496.1 90427.3 0 66569 30316.2 0 107638.4 0 186165.8 143883.5 0 102898.4 176574.1 109984.7 0 0 520.8247_141.4 - - - - - 520.8247 141.4 4 520.9097_25.5 8819307.9 646727.3 5690409.8 2581986.5 10309934.1 11900641.3 5698116.3 12389543.2 4569769.9 6841649.6 4599711.5 13386410.4 10186944.1 6223854.1 12742798.1 9568031.8 13459151.4 8541754.2 10652783.6 12054567.3 13578122.8 14536438.4 9578417.6 9509468.7 10747202 6360272.7 6252658.6 6601233.2 16272819 8930478.7 8433722.9 10406175.4 8353706.8 8738036 3253899.8 7453292.3 8677495.9 13962327.2 7900572.1 12435693.8 5460776.1 8500398.6 7894821.6 9506461.4 6838692 8788554.5 16336899.6 15009512.7 8115756 1817714.6 3130910.8 3826536.4 5077057.5 4716484 9660726.3 9033786.8 15702539.6 10027387.9 13236353.8 6612714.4 9137567.2 8888668.5 6422768.3 15901975.6 13191400.7 9075515.9 10721705 10638314.7 9738620.1 15022130.5 11936149.5 7947165.8 8006088 19669821.7 4877308.2 6475129.2 14987115.5 9623323.6 11860422.7 5018890.4 8026674.7 10450054.4 9557409.1 12785781.3 8383446 5901497.5 8114144.6 10511788.9 4746331.4 5220424.7 6897329.6 7744620.3 3900374.8 5628065.2 6389613.8 5704138.1 11436832.3 2278151 8396709.3 3159868.3 3727945.7 9056900.2 7093050.1 8194052.7 17881568.8 15679895.1 11773882.9 7278246.3 16804620.9 5919124.8 7167318.7 9134276.2 7618227 8659051.4 12805698.8 17557188.7 11118304.5 9784953.7 7954994.3 9921172.4 8603500.4 12939811.6 8503606.4 8162585.1 11229031.1 10338072.8 3450785.4 7729176.2 10334133.2 11542693.4 7531800.7 6827064.2 8677907 6345703.9 8049177.3 5864885.7 10918872.7 2176670.6 15083440.9 9290014.2 6628211.5 7390974.3 8340817.6 7390495.5 5651477.7 8640793.8 4854576.5 4322526.6 2179222.4 4304664 6310110.1 5391678.2 5631286.5 9386946.8 2672139.5 13402317.2 10925863.9 8294982.8 11146161.2 11762597.9 7524616.9 7427827.1 6777318.1 6731226.2 5998230.2 3190529.2 7659720 8398389.1 6535412.4 10013906.5 7338294 6230662.9 12672602.4 5886071.9 4221801.9 5689830.6 5570390.5 9804553.1 13788580.2 8200702 7819908.3 7591892.6 10547143.5 10216696.7 14947522.1 15568626.6 10675734.3 14610451.1 12367473.4 12341158.6 8948749.4 15962825 16224968.8 9840011.7 11490741.7 11902051 2462434.1 1940988.6 4012857.7 3086767.9 7348106.8 6844590.9 10222330.4 7826143.1 9687934.3 9680226.4 4183389 5775419.5 10834984.3 11057144.7 13090636.1 12398033.2 9378437.9 5310483.9 21523248.3 5708944.3 6911598.9 6627802.8 16420317 10306757.9 6549209.5 4970166.9 6270726.1 6791451.9 8576794 10692055 4912008.8 11365419.4 8751305.4 10384613.3 10482232.3 7195618.3 9694160.4 8871620.7 0 8860669.7 8358571 7569317 13474872.5 8581013.7 13919590.2 7988226.8 12330064.5 6559323.4 6449077.5 6319900.9 9084561.9 520.9097_25.5 - - - - - 520.9097 25.5 4 520.947_27.3 9344076.4 2909727.5 6258226.6 0 15169148.1 0 9018160 10690114.9 8040826.4 8143583.8 7048551.5 13277529 13308749.6 9886110.7 12763984.4 10523277.4 0 0 6982657.3 11183688.8 13253659.1 11309305.1 14704050.4 9846426.7 8852527.8 5057194.2 7530199.5 8451800 8319220.9 7676257.1 10901653.3 9058237.4 9338752.3 12662369.5 8277206.7 7828912.4 11971413.3 10926879.3 8942167.5 10587559.8 10012296.3 8083456.7 8266437.1 10094307.2 6880782 9066964.6 0 0 5856187.4 6570697.8 4272896.8 0 0 0 11736916.1 12591022.8 10232926.9 5822671.7 13888737.8 6318157.3 0 9152809.2 5888913.8 14680725.7 10879293.1 7131642.7 3951599.7 6666119.8 7015329.4 13492595.7 8843743.9 6642336.2 9302274.7 14523557.1 0 0 10975052.7 8482144.4 9151040.4 8244133.3 7241336.5 11677729.2 9903328.8 10875168.3 8779057.6 12566834.3 8962991.2 5389854.1 10074319.1 10168719.2 8732921.7 9017081.2 8691546.3 10275535.5 7756841.9 10275611.8 10901126.8 4744353 0 0 0 0 0 13301881.5 0 0 11515394.3 10818764.7 0 6281570.5 9319445.7 7039519.2 8343231.5 7712376.8 5156565.6 9441382 8025485.8 12474205.8 9145491.8 9715213.5 11212065.2 9855058.5 11090605.9 0 8961117 7949139.4 3007004.8 10738504.6 9576462 5589301.3 11586625.7 10310406.7 7626528.6 11176567.8 13020125.4 10272747.5 8909355.4 0 4074500 8655178.9 9836888.2 12317290.5 7182853.6 14636372.5 9624020.7 8337232.5 0 0 0 3262184.7 0 8150374.2 8780640.7 12251940 7143564 0 8638161.9 11414681.1 6792892.6 7639760.9 11220683.8 9886043.6 10725183.9 9998943 9390519.7 5729838.7 9955728 10425681 9049539 11066441.1 11163872.7 9825621.1 5308097.5 4502549.7 7597708.1 10971419.4 10623351 6727504.5 13463846.9 12105865 10415537.3 9195044.8 11250858.9 9183919.1 12136453.4 7356524.9 9173570 12695509.4 12248966.6 10500273.8 12249491.5 6520524.2 10220836.8 8583062.2 12506969.8 14566020.2 3758369.2 3586917.2 0 0 0 0 9408325.5 9097235.5 11474746.8 11280724.1 10607632.4 8116175 6389841.5 10985408 7930099.5 10902564.6 9056965.5 9088941.4 10574795.5 9975349.8 9430314.8 11061010.6 0 11063139.3 11333397.2 7888001.6 0 0 7014475 5708262 9379021.4 10599663.5 11006262.2 5032834.4 6067419.3 6652353.9 12534193.9 11460557.2 0 11436969.7 9582003.3 9536949.8 3856363 10302914.3 12860142.5 11120091.3 11875863.7 629638.3 0 0 10888290.4 520.947_27.3 - - - - - 520.947 27.3 4 521.1226_47.6 0 0 0 0 505277.7 184081.1 0 0 0 593012.2 0 0 0 545154 0 0 571603.4 634020.8 1080037.8 0 331634.4 0 0 0 0 0 0 1703742.9 0 0 0 192313.8 0 302020.6 956948.1 0 203921.9 0 701931.1 0 0 0 0 364900 693601.3 166051.3 640272.1 920592.8 0 0 0 0 0 0 0 0 0 105160.9 0 0 551696.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1090371.8 0 0 0 662737.1 0 746840.3 0 0 0 575009.6 1101872 1089737.7 0 117278.9 204822.6 378012.4 0 0 0 0 0 0 0 1314472.9 1130428.7 315987.4 0 0 0 441607.7 0 497188.5 0 0 0 0 0 0 657734.5 285627.8 0 0 0 347913.1 291144.3 0 0 0 201653.3 1291888.3 0 0 603482.7 1162273 0 0 0 386073.9 0 572308.1 0 422450.8 0 553361.5 258503.7 0 0 0 1017598.6 0 318717.9 1371582.5 0 0 0 538444.4 926564.2 1099332.9 358236.6 928872.5 464697.4 120690.7 211905.6 0 0 0 0 356995.9 401632.3 227380.9 230372.7 983666.3 0 510633.3 0 273605.8 323245.1 0 0 0 353706.9 0 0 670511.2 0 448742.5 0 0 0 0 0 1643370.6 713566 295773.3 155572.9 1073069.1 841016.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283215 0 0 0 0 701129.7 0 0 524216.5 0 0 0 0 0 0 0 0 378469.6 626360.6 886543.7 0 0 0 0 0 0 0 0 0 167364.4 491677.4 0 0 1617880.6 0 521.1226_47.6 C06717;C11342;C12412 Mycothiol;Oxolinic acid;Aquayamycin M+Cl;2M-H;M+Cl Multiple NA;NA;NA 521.1226 47.6 4;4;4 521.1433_47.6 249553.1 3129969.6 0 0 1700716.3 718967.5 85080.3 986710.5 1852782.7 2213064.5 418964.8 1538867.5 236416.1 1922516.2 491916.7 1714811.8 1913690.5 1868341 3475384.5 1415928.9 1776044.8 871543.4 143939.5 1357138 26412.3 0 0 2195143.6 907732.8 376421.2 2238261.7 820525.6 0 1479466.9 3332594.6 0 1685482.7 0 2165462.7 200067.9 777812.1 987309.4 141214.3 868644.4 1547570.7 486693.4 1431890.3 1667971.9 0 0 3324020 4492920.8 0 0 1181532.4 405190.7 1079341.5 983932.7 962631.7 582326.1 1530346.8 799345.9 0 1316556.1 1707637 619050.8 1104368 535463.8 972403.5 459113.4 745258 591116.3 771726.2 1001613.5 0 0 584645.5 821067.2 1121018 949961.8 2244197.1 737866.1 432052.6 851660.1 1735400.6 1064807.4 1737302.9 0 825819.8 0 1365700.3 2149087.7 1097684.5 1092866 959554.1 1245620.8 1203213.5 0 0 5786486.9 3542275.5 0 0 566448.9 3557987.7 2996904.1 1161158.5 206623.2 0 644591.1 1317354.9 1373530.5 1535315.4 410883 1597925.8 259486.7 745448.9 0 477368.4 1205823.3 1197194.3 0 1357745.5 0 1169914.2 1262960.6 1111760.1 1092014.6 1361805.3 624607.2 3027429.8 1078604.1 543775.4 1978513.4 2995869.4 1778313.8 1133766.2 826471.4 1404582.8 0 1598801.6 303097.8 941360.6 256645.7 1961842.4 1048222.2 0 0 3060597.5 2181371.8 0 0 2521544.6 433688.8 405427.9 491428.9 1507447.6 2731555.6 2098667.2 1048328.2 2897493.8 1298291.6 737390.5 724912.2 1008650.9 1731684 158356.2 298802.1 689073.1 1525218.8 515331.1 1103531.7 2788663.1 68536 0 275497 893693.8 978443.5 355106.6 1110150.4 846648.7 1178466 472601.8 436757.4 1963056 1119716.7 1554931.8 1670620.8 449488.1 657226 1352067.6 1100221 4850053.1 1925691.6 1175878.7 995719 0 0 3257816.5 3778223.3 0 0 39520 1963786.8 1417508.9 247331.9 699397.1 1388013.4 1170910.4 415933.1 1354061.6 1212657.4 593684.4 1094328.2 101237.1 808930.1 1365925.5 3137117.8 670151.4 896503.2 2331089.3 515305.5 0 0 1386092.6 787941.7 1543611.9 275543.5 186080.4 1440977.8 3786647.8 1446453.1 1142887 247136.2 0 1015692.5 563643 1418724 1040116.4 1655428.8 180423.1 1909758.9 2542194.8 0 0 2456292.4 508167.7 521.1433_47.6 C10548;C11374;C13731;C17351;C17352;C17781 Cleistanthin A;GW1843;1843U89;NS-102;Nocardicin C;Isonocardicin C;2-o-p-Coumaroylaloesin M-H2O-H;M+Na-2H;2M-H;M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA;NA;NA;NA 521.1433 47.6 4;4;4;4;4;4 521.23_99.6 0 218781.8 806739.9 807444.2 0 0 0 0 282747.3 0 0 0 0 0 0 0 0 0 0 1400909.9 0 0 0 109293.6 0 441389.7 894933.2 0 0 0 221001.2 0 0 0 0 0 1121446.2 0 0 0 207316.3 0 0 219846.8 0 0 0 0 567240.7 477268.2 249487.2 0 101439.6 63810.5 0 0 2506080 2339411.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3071899.1 0 0 0 913521.8 0 690430.4 0 0 0 0 3137128.5 0 0 0 0 0 0 0 0 0 163862.3 149235.3 0 4276556.8 3846910.9 0 0 0 0 0 863528.2 0 0 0 73412.7 0 0 61767.3 128961 0 0 0 269103.1 0 60334.7 0 59555.8 0 0 0 0 80404.6 1094424.3 0 0 0 0 176518.9 0 0 53746.6 0 0 58744.5 53321.2 126525.9 139360.7 0 0 93408.7 38681.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39700.2 0 0 0 0 0 0 0 0 0 0 0 0 3131088.8 0 0 0 0 0 0 0 2345003.6 0 131299.4 66134.8 0 0 300655.4 364962.1 0 0 0 0 0 0 0 0 583627.6 128138.7 293688.4 0 0 0 0 0 0 0 0 0 362045.4 259592.2 0 258584.9 0 194274.7 0 0 0 0 0 0 0 0 0 0 0 0 3447168.1 0 0 244972.6 321624.8 216951.2 0 521.23_99.6 C08332;C08334;C10607;C15746 Heterodendrin;Lotaustralin;Mycosporine;Aeruginopeptin 228A 2M-H;2M-H;2M-H;M-2H Multiple NA;InChIKey=WEWBWVMTOYUPHH-UHFFFAOYNA-N;NA;NA 521.23 99.6 4;4;4;4 521.2374_117 0 0 0 0 0 307072.3 0 0 0 64184.7 161363.4 0 0 0 0 0 0 0 276748.1 66179.2 0 0 0 0 52415.1 0 0 206440.2 51449.3 142292.7 0 0 0 0 0 0 0 63507.9 74009.9 65167.3 0 63115 62399.7 68468.8 57688 377039.1 0 46679.4 0 0 0 0 0 0 121029.7 0 30235.4 2200.3 73313.2 232866.9 89408.2 0 95764 0 0 0 0 0 148925.1 171093.1 0 77452.4 0 0 0 0 0 0 0 23922 40591 73314.1 0 0 54210.9 0 77292.3 0 125819.9 93689.7 324586 18460.8 62519.7 127134.1 0 131940.7 86814.6 0 0 0 0 0 0 0 166877.6 271017.1 99346.3 134021.5 94949.7 65863.7 127862.9 41661.5 37201.9 113706.4 0 60337.2 0 0 56007.8 186375.2 0 0 143759.3 0 104580.3 89215.1 23077.4 79221.5 0 211472 0 0 138359.8 38916 0 0 0 0 77993.9 24971 45754.8 15061.2 72562.9 17211.8 29055.1 318734.4 0 0 0 0 0 0 0 0 0 45840.3 0 0 0 0 71045.7 0 0 0 0 0 0 0 0 0 57279.3 0 0 0 0 0 0 110959.1 156553.7 342702.8 0 0 0 0 0 0 75861.4 12358 89558.3 87759.3 58537.5 0 0 82993.8 0 0 0 0 0 0 0 0 0 0 56209.7 0 85262.1 109455.9 23652.6 0 106776.5 117980 0 172502.1 0 88812.2 55029.3 29482.9 0 0 0 196678.2 0 0 117740.5 0 0 0 44813.8 1536.1 70492.5 126905.3 0 125550.6 0 109330.8 120571.7 112413 0 0 171150.6 224697.6 55335.5 0 0 0 0 521.2374_117 C09563 Trilobolide M-H Unique NA 521.2374 117 3 521.2693_205.6 239957.4 187172.4 174711.2 452985.8 161085.5 228237.6 178147.4 247900.1 0 169426.2 234477.4 0 135432 96469.8 301294.7 214573.3 241035.8 0 118380.2 194137.2 0 0 60578.3 457354.2 76932.5 227170.3 283048.3 391985.1 126982.8 362788.2 245680.3 0 186716.7 0 0 0 0 0 12606.8 708986.3 342354.4 0 66477.7 0 333326.8 398455.4 160293.4 0 112350.3 153715.3 0 576383.2 0 262370.9 0 0 70267.7 137707.7 144404.7 0 0 0 217345.4 0 0 0 0 0 0 265906.3 0 67132.2 0 0 335183.4 187663.9 0 0 0 0 0 0 158830.2 202670.5 0 0 0 129802.7 0 0 530512.5 0 22544.1 0 201771 0 0 301654 202585.8 130837.8 271432.7 0 0 0 0 441244.9 0 0 0 0 0 473157.2 0 0 0 0 0 0 0 0 0 0 0 164498.8 271146.6 0 0 0 0 0 0 0 0 55722.8 0 0 0 0 0 0 0 50049 0 0 0 129786.6 110722.4 92441.1 408556 0 182154.6 309541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255097.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77991.3 26117.8 0 0 0 0 0 0 0 441657.5 0 0 204344.3 337855.5 0 0 0 0 0 0 0 289750.4 0 0 0 0 0 0 0 0 0 0 0 0 105055.3 331989.2 0 0 0 0 0 0 0 0 0 0 0 165778.5 0 0 0 0 0 83750.2 0 0 0 212674.4 0 521.2693_205.6 C10626;C10853;C15462;C17832 Zinnimidine;Cochlearine;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid;Jujuboside B 2M-H;2M-H;2M-H;M-2H Multiple NA;NA;NA;NA 521.2693 205.6 4;4;4;4 521.2755_64.1 0 0 0 681024.9 0 124791.1 203688.5 0 121733.2 0 91868.2 344734.4 0 0 64602.7 0 0 0 41949 0 103636.4 0 145589.6 193345.9 0 0 0 0 74970.3 58412.2 0 112294.2 0 133995.9 0 0 160774.4 0 190066.3 0 0 107898.8 161003.6 0 0 117309.1 0 0 0 0 0 0 0 0 305719.3 144793.9 0 39031.2 0 153643.3 120540.4 0 0 0 0 0 0 0 0 0 0 117426.3 162546.4 0 0 0 0 236548.7 0 0 0 0 0 170366.6 0 0 103858.1 0 158568.2 0 30938.1 0 290903.5 0 0 96035.7 0 67562.2 0 0 0 0 0 0 170277 55759.2 372044.9 0 81052.2 0 69266.2 189658.1 2291.2 78433.8 0 0 163960.2 211128.4 0 0 234820.3 115792.6 0 0 261184.7 0 238573 0 0 0 0 0 0 133659.3 0 0 229617.9 81406 0 106.9 109227.2 0 384024.4 158451.9 0 19308.6 42284.1 311935.9 0 0 0 0 150358.9 0 0 0 0 0 0 63897.3 0 0 0 0 0 0 0 0 0 76458.7 0 0 0 0 0 0 0 75052.9 88860.5 706178.4 0 0 0 0 168158.2 0 0 0 58434.5 125755.4 0 85121.8 93693.3 0 0 575668.4 0 68646.9 0 0 0 0 0 0 0 0 0 221476.9 0 110400.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120980.2 0 0 0 0 0 0 0 0 0 140193.8 0 0 0 0 0 0 0 0 0 0 0 0 521.2755_64.1 - - - - - 521.2755 64.1 4 521.3309_181.5 0 0 0 0 68999.8 110787.1 0 0 0 0 244711.6 0 0 0 0 0 95721 166817.8 179714.6 0 0 130048.8 0 0 0 0 0 78633 0 277758.1 0 0 0 0 219225.8 0 0 0 164613.2 0 0 0 0 0 0 142913.8 0 106351.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101696.1 0 0 0 0 0 0 0 0 0 0 212557 0 0 133634.2 0 0 0 0 0 0 225002.9 0 0 0 0 99738.3 0 51383.8 0 159445.4 197181.1 261683.4 0 0 0 0 0 0 0 0 0 0 0 0 0 97765.6 0 0 136132.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275193.2 0 0 0 0 145283.2 214534.5 92416.7 0 0 0 0 0 127672.8 98064 0 0 77294.5 174043.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181061 0 0 0 0 0 0 0 0 0 0 0 106188.5 0 0 165313 0 0 0 78389 0 0 0 0 0 0 0 0 257683.6 0 0 0 0 0 0 99916.8 291344.2 0 97774.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166941.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521.3309_181.5 C15688 Vicenistatin M+Na-2H Unique NA 521.3309 181.5 4 521.4211_285 1822788.8 0 0 0 1301282 4654503 3429772.1 1405250.8 3190360.7 0 2439090.4 2724433.7 0 1259524.9 0 0 318331.9 1784974.1 3222915.5 0 0 0 2265754.7 0 1597341 0 0 1752127.6 5847429 1734958.1 498020.8 1110418.2 2179742.5 0 1337904.2 0 0 1796564.5 1719034.3 717931.8 1594852.5 2911011.7 3988776.9 0 0 5620915.9 0 2535694.5 0 0 0 0 537808.1 0 0 0 0 0 1759844.5 1909402.9 0 1940452.1 2025914.6 0 0 2971741.2 4312341.1 1311052 0 0 0 1253404.5 1261260.6 0 627590.4 0 0 1026145.2 5311219.7 2382899.3 1297071.6 0 0 0 2325395 4013672.9 2078354.3 0 1387974.9 0 0 627860.9 0 0 0 3218888.3 5931637.2 0 0 0 0 0 0 1351145.1 3778870.3 813627.6 0 0 0 3216080.3 0 1607422.8 0 0 1793467.7 0 1723640.8 0 0 4106186.3 529852.7 821237 0 0 2800968.1 0 0 918956.2 0 0 0 5900452.2 0 1729752.6 0 2144816.7 0 0 4118048.7 0 2535952.6 0 0 0 0 0 744583.5 708558.2 0 0 0 0 3185772.8 0 0 0 0 0 863320.1 0 1266728.5 0 0 0 0 0 0 0 3488346 0 0 0 1354543.1 0 0 0 0 0 0 0 6186182.5 0 0 0 0 0 0 0 0 0 0 0 2849466.9 0 0 0 0 0 0 0 0 0 0 3445638.9 2354226.9 0 1714726.1 0 1018745.2 0 0 0 2026443.7 0 0 0 0 0 0 5067134.4 3352571.1 0 0 0 4565453.5 0 0 0 0 0 0 1499455.2 0 0 0 0 699432.3 0 0 0 415891.5 0 0 0 0 0 0 521.4211_285 - - - - - 521.4211 285 4 521.4564_239.7 2148587.7 2864331.7 3279871.9 3077119.5 3632595.3 2754007.2 989586.8 1482211.9 3450067.2 15128698.8 6380227.3 2543297.6 3033534.9 1692700.1 1958315.1 2420648.3 3100534.3 4485270.2 7333207.3 8057178 18032149.7 3043534.7 0 1853758.6 3993765.9 2716497.2 2625246.2 4964754.8 3756564.4 4397598.7 4519148.9 2283168.8 7763706 5778770.1 2367619.7 3466125.2 4423161 3714595.3 1489516.4 5669309.2 0 3970826 7933210.4 3368816.6 6053719.8 1292708.4 3308323.1 1444505.9 2160138.5 2498231.4 1989343.6 1722278.1 4317704.8 4128102.3 4208347.8 2128561.4 11365520.7 7655456.7 1617261.5 3939997.3 6315977 9773693.7 1185377.2 4162907.8 5383074.8 5255851 362703.1 603438.3 5282667.1 9010948.2 8395017.1 7195992.2 1826691.8 3359318.9 2794882.5 3253465.1 317316 1523103.2 4529347.3 9687619.3 2621909.2 2758941.9 6217979.6 1735536.3 1609271.8 0 2635343.2 879730 3243458.1 3154298.3 339122.1 1961195.8 1793611.4 1324523.4 4879831.2 3046036.9 13747500.2 2819391.2 2943838.6 1347516.7 1119074.1 2949896.1 2327449 194707.6 10906539.2 1896566.4 5466789.4 3477582.5 9635671.4 7976433.5 1192090.5 2545673.5 6412646.1 2410974.9 10828456.9 733207 8433788.5 1894774.1 5758361.4 5128770.9 0 4785902.4 4336914.3 3518641.1 6652816 9169067.8 4645005.9 1403154.2 2651726.2 2286110.7 197924.9 11575863.4 6476225.1 4626488.6 2435457.4 1604758.7 2284536.3 0 3768487.5 4420355.9 126840.5 4692954.8 0 0 1574679.4 5417237.2 4054324.7 4247457.8 1719953.8 1919261.6 3514728.1 3248325.3 1072432.1 802755.8 8375812.1 1677064.8 4311915.3 2168233.8 2281217.8 5373880.2 1715983 1314100.3 1659718 10916204.8 4579078.8 10434234.3 6732230.7 6441459.1 2713909.2 2613346.7 4179648.2 746716.5 1070703.7 3427123.8 3085045.3 583053.3 8737953.1 1010090.4 11843317.4 3632279.4 0 1117558.8 2189077.4 6071205.6 7539990.4 2921237.4 2557618.9 1464712.9 1224682.7 5724284.6 0 2428279 2949297.7 9037783.8 9267990.1 1451838.8 4829667.8 4920043.4 1518263.4 2373822.7 2776069.3 2343637.3 8841484.8 0 0 2994273.9 6612381.5 1641025.4 1011743.1 3650109.7 2492435 5538809.6 3764969.1 915029.7 3860864.4 1958640.8 13186368.8 3159208.6 3260135.1 3412621.3 7377232.9 4440512.9 2289498.8 2162425.2 6262857.1 3812890.3 2368585.5 533140.4 8201432.3 1787099.1 8834157.2 6478692.4 2374179.3 5473942.4 0 4230515.4 0 4173253.5 4210349 6237301.7 0 7853279 73059.6 2763700.9 1940170.2 647029.9 1138430.5 521.4564_239.7 - - - - - 521.4564 239.7 4 521.8_24.7 3398551.8 0 0 0 4301668.7 723505.7 1884856.1 3251399 1603602.8 2673636.6 1697708.8 2414482.1 3326875.3 1374860.5 665001.5 2614534.7 3336353.4 2886159.7 4586064.4 1000366 1096085.1 1781498.5 120152.2 982130.9 1814884.6 454141.9 0 3980015 3932827.2 2126556.3 1354752.6 1063138.5 3038528.3 355069.1 973187.5 4190158.9 3521608.4 1688119.2 254192 1354550.1 1118519.7 672268.1 1663699.2 3081939.5 1427076.1 1558083.3 509603.1 1601923.1 0 0 0 0 0 0 781512.2 3313502.2 1252616.3 1215010.4 1500593.7 3547610.3 2628516.5 3310349.9 1876355.5 2792935.6 2754386.5 891159.1 4119923.9 1215295 421148 1640064.1 615026.3 5596836.1 1636666.3 1256874 0 0 804580.7 3071739.2 4148571.4 1175228.1 1089576.3 3382891.2 1349906.6 812876.1 3899497.5 1973624.9 1124273 501438.2 2769940.6 1405590.5 2537126.4 2085366.2 3999967 961637.6 1000123.3 802902.2 2097565.6 0 326567.5 0 0 511077.1 676921.3 740825.9 3199812.6 2488714.9 2842226.6 1419415.4 1604575.4 3026515.3 563581.5 2990772.3 1300995.4 1445951.6 4377732.9 1541234 1244645.6 2746656.3 1366531.1 1277383.3 4052166.9 1623772.6 486214.2 0 2976276 2509245.8 5970995.5 694747.7 632808.7 216116.5 623086.8 3603465.7 526474.1 1655439.4 2053449.1 3087265.2 2680022.9 0 1155354.5 1499563.8 1517472.5 2707750.2 2144105 2020158.4 2449788 2766170.2 0 0 0 0 0 0 1070177.1 2238966.3 1014232.4 1357911.3 1157786.3 2398922.9 1813439.2 1881589.8 1249320.9 2764844 1700303.5 1501405.2 3478942.8 905902.1 1657794.1 1143285.1 1888386.5 2049717.8 1401033.7 1446192 1169372.1 0 907301 3848263.9 1643571.6 1580934 4848346.9 2444557 1186574.7 1258421.5 1129687.7 8068603 1665092 3198574.8 2008697.5 2953264.8 1984330.5 1400943.2 2321616.9 1442564.4 1759884.4 1717566.3 1103401.8 1522602.5 0 0 0 0 0 1513358.7 1739088 3231998.1 4449333.8 1615155 2253690.1 2105817.7 988122.2 1845346.9 2796251.3 1567317.1 2778095.9 1237248.4 1838904.2 1962247.1 1357342.5 1720138.3 1404144.6 1169685.8 1685338.8 1065996 0 0 2562983.8 691208.9 2116292.2 1664913.2 1069548.1 1565951.9 1906972.2 3509125.2 3483063.5 1352794.4 0 1841196.8 1199950.9 7680300.3 3118259.2 1550153.2 792717 1464389.6 848894.2 0 435988.4 0 2081822.4 521.8_24.7 - - - - - 521.8 24.7 4 521.847_61.9 0 0 0 0 0 212766.5 71516.2 29172.5 309355.3 0 115360.4 88609.2 0 81227.8 215932 148222.2 49242.8 0 0 0 0 92479 0 102350.8 0 0 0 0 135828.7 142141.6 0 69879.9 0 0 219061.6 0 129191.9 0 83937.6 166722 322286.7 241656.7 118868 0 0 199907.7 99656 79646.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179986 0 0 0 0 142515.8 112030.2 0 0 0 92252.2 120965.6 0 0 0 0 128084 0 0 138288.8 0 111991.5 0 0 0 0 85453.4 141449.5 0 0 0 0 0 475040.2 0 0 0 0 0 0 0 0 232750.9 0 0 0 0 0 111397.9 0 0 0 0 0 0 0 115129.8 0 0 0 0 0 0 0 0 111969.8 184978.7 0 0 89872.6 0 63545.6 0 109673.6 0 0 0 337313.3 124316.5 0 0 0 0 0 0 0 0 205088.6 0 0 0 0 0 10831.9 0 95660.6 0 0 117840.4 0 0 161855.4 80510.5 0 0 0 130766 0 0 317618.9 0 57690.5 115390.7 0 143939.4 0 0 75878.5 0 0 230621.9 131394.1 142638.4 0 177532.6 0 0 184433.6 171016.5 0 0 0 0 0 0 0 0 97743.1 52788.4 0 101903.6 0 0 0 102883.4 0 0 0 0 125671.9 349176.6 0 0 118334.8 193279.9 0 0 0 142807.1 290856.3 64997.1 0 145454.7 94292.3 0 75353.8 0 220440.5 153490.2 131214.9 57073.9 148904.9 0 0 170719.8 0 146386.4 0 0 0 0 521.847_61.9 - - - - - 521.847 61.9 4 521.9833_19.2 751859.8 0 0 0 110249.3 9751.8 259150.6 260061.7 1249.8 1087.1 2739.3 95946.5 68349.2 42260.8 74979.1 59395.2 402216.4 39732.6 87851.6 31541.5 25329.1 294502.8 200580.1 96915 72646.7 0 0 15999.1 85565 23111.4 72040.9 102192.4 229719.7 50760.2 34662 55731.2 0 359267.4 52046 71399.7 6838 56347.1 268457.5 0 210073.1 88993.1 0 364298.5 467274.6 143709.3 433576.9 0 0 0 75520.4 97817.8 108070.9 37555.4 94638.4 67198.5 160836 189671.2 92428.3 54601.3 121562.3 90751.7 105010.6 137847.9 85482.2 60202.1 0 79321 91775.3 52783.1 0 0 111079.7 972754.4 77869.5 102998.5 63481.2 88008.9 141449.1 105454 230834.1 120444.6 88316.5 90986.7 47276.2 132255.4 131636.2 480401.3 0 0 64342.7 72848.1 117550.7 0 0 0 0 0 0 788680.4 349434.2 0 69483.9 57749.2 66888.4 0 60581.5 0 75425.8 33308.9 25539.2 287002.1 6469.5 119284.7 176622.4 56636.7 299267.2 168754.4 0 0 134377.4 0 49360.8 191584.6 67494.2 41012 86163.3 51168.6 130250.4 195737.4 251484 45185 60518.1 0 201266.9 30469.3 21353.6 0 46074.4 457833.1 28396.6 3843.1 0 0 0 0 0 414128.2 121213.2 46706.8 0 545185.8 32985.6 386342.6 70642.4 342853.8 12216.5 102094.4 89546.5 82696.5 309243.6 0 384904.5 114812.5 132548.3 72496.5 30228.4 113938.6 120121.8 0 0 138030 74367.3 44488 0 61409.3 206133 592837.6 0 148713.6 131195.6 84158.7 0 51950.1 233769.9 8801 107298.9 160988.7 9771.6 83231.2 41158 18175.7 0 0 0 0 0 0 97808 318015.9 85058.4 86363 78068.9 0 114998.3 115746.4 0 121161.5 94146.7 0 95727.6 96031 85745 266804 116825.1 84841.4 86089.1 74132.4 0 0 0 0 58328.1 97043.6 102289.3 114446.6 0 0 61012.4 56302.2 0 93406 84710 85409.5 74268.1 173319.5 98176 67755.5 221900.2 64247.8 1028150.9 0 139515.6 521.9833_19.2 C00044;C19967 GTP;Guanosine 5-triphosphate;8-Oxo-dGTP;8-Oxodeoxyguanosine triphosphate;8-Oxo-78-dihydro-2-deoxyguanosine 5-triphosphate M-H;M-H Multiple InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N;NA 521.9833 19.2 3;3 522.1483_49.8 0 0 0 0 64660.4 0 0 0 58000.1 464059.4 0 315089.2 0 310211.6 0 65188.2 121498.1 201935.9 631666.3 0 82955.1 189497.8 0 85233.6 0 0 0 707244.9 0 0 153045.3 39084.7 0 89726.1 757777.7 0 171162.7 0 196871.4 0 0 0 0 245505.2 0 212363 0 66569 0 0 0 0 0 0 0 0 0 104650.4 0 0 311502.5 0 0 312947.1 221414.2 0 0 0 0 0 0 0 0 51529.5 0 0 0 0 54725.1 305342.5 562810.2 165815.9 0 0 372411.4 0 111097.2 0 0 0 0 222459.9 0 90021 0 0 110039.3 0 0 0 2739727.3 0 0 0 193141.4 186232.8 126580.2 131056.1 0 0 124421.5 175921.3 0 149087.3 247714.9 93598.1 0 0 328954.7 108341.7 114622.1 0 191077 0 177925.4 186928.1 144515.4 0 92387.9 97070 204835 0 0 0 202484.2 161298.5 255307.5 0 0 0 104788.3 94664.5 153960.9 0 113123.9 128002.4 0 0 0 0 0 0 606984.1 0 0 0 4968 345333.4 238259.8 81432.9 483063 317600.5 241202.8 0 0 1096212.7 0 0 0 51394.4 0 0 38632.3 0 0 0 99398.2 0 0 0 607919.7 175739.2 0 0 128369.4 0 255906.6 0 0 5306.8 19440.4 102560.2 713486.1 246418.4 245572.2 0 0 0 0 0 0 0 0 0 229832.5 0 0 497643 0 0 0 0 0 0 0 0 0 0 0 0 276746.3 0 0 0 0 0 0 0 0 0 26546.3 0 0 0 0 0 0 0 797225.2 0 0 0 0 0 0 0 0 522.1483_49.8 - - - - - 522.1483 49.8 4 522.2395_59 0 620101.2 267695.9 261026.7 0 0 82538.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240349.4 119263.4 0 0 295793.2 252043.1 181526.8 0 0 0 0 0 0 0 0 0 0 852193.8 0 0 0 0 0 0 0 0 0 189530.1 292131.6 666628.9 764306.1 158165.9 243915.8 0 0 0 0 0 0 0 0 0 0 0 143347.5 0 0 0 0 0 0 0 0 244390.4 417183.6 0 0 0 0 411056.7 0 0 0 0 48777.1 0 87326.1 0 0 0 260334.8 318084 0 0 372309.6 0 315500.2 339871.7 778831 702477.7 251420.6 232621.8 0 0 252341.6 0 0 0 0 0 168275.5 0 0 0 0 0 127468.2 0 0 216723.9 0 0 176438.5 0 0 0 0 0 101474.9 0 322262.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439303.4 502767.1 882906 609981.5 341020.5 111434.4 0 0 749906.9 0 0 191645 61351.9 0 0 0 0 0 0 0 0 0 0 0 0 140166.1 0 343402.9 0 0 0 0 83072.9 0 0 0 0 0 145304.4 0 0 0 0 139505.6 0 0 699711.2 0 0 0 500843.9 378744.2 577679.5 695202.2 247356.1 243604.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187051.8 301984.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169951.7 114463.7 705398.5 0 522.2395_59 - - - - - 522.2395 59 4 522.2601_44.1 655997.8 0 0 0 217978.8 0 3796076.7 298396.7 563111.5 0 1373328.5 874412.2 0 0 659415.4 306803.9 290887.7 522347.2 704224.4 0 141491.2 2633094.4 3398012.6 104584 0 0 0 721728.1 0 0 116525.1 198401.4 225053.9 1723634.7 0 593032.3 0 885398.4 7420648.9 754425.7 769724 0 0 0 0 980518.5 0 0 0 527356.5 0 0 0 0 0 68338.2 0 349509.1 293035 0 249061.8 3901337.8 434080.5 644624.8 637074.5 1023271.2 0 882264.9 0 1005456.7 1356864.2 158450.3 1455458.1 0 0 0 5271869.2 3096725.1 0 0 0 3341717.2 2407935.3 643151.1 190608.9 0 0 1075303.4 221002.9 228353.1 3887199.4 0 575786.3 173356.5 0 339567.6 0 0 0 0 0 0 0 369988.7 970589.5 1559094.8 0 0 205989.2 0 0 1411344.1 0 541208.2 736860.7 302603.1 0 3163446.1 1630214.5 0 3257030 563502.5 0 0 0 0 539762.5 1005510.8 1386868.9 0 1032533 826885.9 0 1669925.8 0 1340433 1165420 0 3430154.4 3543538.7 224114 0 509771.9 0 0 254159 0 0 958215.2 0 0 0 18961675.1 48249.7 1420278 67014.3 0 7366.6 0 0 78839.3 0 0 0 0 0 0 0 156591.5 652259.7 229342.9 1313269.7 0 0 0 0 0 0 445521.5 0 0 89527 0 67931.6 581417 0 0 0 0 0 217658.8 0 13066868.7 0 0 0 0 0 0 0 0 184985.3 839100.4 0 134686.1 937221.1 2040838 98781.4 679966.2 0 635407.9 0 1130658.7 1534134.9 0 201148.3 0 0 34234.7 5824328.6 0 194571.3 0 0 0 0 3090827.7 185428.5 395908.8 0 0 0 889871.1 859674.3 0 3645142.7 735757 0 0 843323.4 681404.6 1899982.3 809086.9 0 0 151842.3 695688.1 522.2601_44.1 C11309 Calcimycin;Ionophore A23187 M-H Unique NA 522.2601 44.1 3 522.2615_191 163712.1 0 51384.6 92181.6 55981.7 138931.8 262374.1 234078.1 48319.3 171203.2 524399.1 152958.6 195713.9 172580.9 161714.7 460767.9 192307.7 51286.1 106244.4 195544.8 92071 211755.9 6614.8 295919.2 70143.9 144399.9 2613.4 23769.8 120123.3 86992.2 233138.1 272994.4 113551.8 117208 281651.3 122718.4 514881.2 186929.8 601862.8 333002.1 257603 132012.2 74374.9 264591.1 547453.9 188818.6 482023.5 130908.2 0 254938 25342.8 0 195384.2 126204.2 103673.1 380331.2 86295.6 69188.1 88152 158140 235888.6 83711.6 384055.2 124432.4 110328.4 352605.3 317298.7 398027.2 58950.8 507393.5 65111.1 165691.6 494162.9 51561.2 196534.2 86876.7 378278.1 483670.5 113491.8 99918 78456.2 86512 208015.2 186117.1 201547.8 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126903.6 196062.7 146908.3 132368 305834.9 0 80321 275359.7 255930.5 201398.2 106504 0 70785.5 364787.7 124823.2 76202.6 4990.5 181886.8 113196.1 138778 185750.2 526782.5 80179.6 0 211419.6 128556.7 170890.7 0 102350 129700.3 147193 376724.4 56833.8 0 110356.4 157136.5 522.2615_191 C11309 Calcimycin;Ionophore A23187 M-H Unique NA 522.2615 191 3 522.2832_177.6 101496.9 1405652.8 293067.1 277414.5 166428.8 178181.3 117243.9 177338.9 338798.7 846504.9 0 0 101581.6 56200.1 86615.6 0 74352.4 364205.1 630711.8 494926.8 271044.4 99082.7 0 221560.5 312407.3 277104.5 464065 1392734.2 50722.6 409454.2 57806.9 376479.7 219569 0 105772.6 255488.9 386164.5 0 1224504.4 0 138643.4 135528.2 390376.1 205268.8 79972.5 188392.7 186586.8 106173.4 208715.3 323106.2 1725935.6 1572030 421751.5 376511.3 0 0 51671.9 79447.2 0 210851.7 106510 0 0 0 0 674512.7 0 156230.9 357981 0 106210.8 245075.5 0 79545 283513.7 265017.9 0 575753 0 79407.4 64601 654806.8 239817.3 177538 0 80726.4 177791.1 0 182355.7 363253.4 0 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0 0 0 0 0 0 0 0 4161897.5 3557903.9 0 0 0 0 0 0 0 611597.8 0 0 0 0 0 0 0 0 0 0 0 4228238.6 3214947 5962643.2 0 522.7716_25.3 - - - - - 522.7716 25.3 4 522.804_142 312684 0 0 200640.1 70450.4 99379 68717.6 162535.1 89396.1 180131.9 29264.2 138549.2 41289.9 124125.3 74074.3 79817.4 150963.7 147369.6 59739.3 162467.5 132110.7 107446.6 146774.9 82029.9 64816.4 0 0 195024.5 117011.9 108664.1 130743.6 106006.8 33230.9 102576.4 171602.6 155002.6 79549.7 31088.8 108559.4 84527.3 406101.7 42832.2 41312.3 48755.1 54859.2 83610.1 71756.7 122191 0 0 0 92534.4 0 0 109710.6 0 59536.1 115850.4 104522.3 13777 172956.5 142150.9 168933.3 72600.6 96279.4 149223.1 231370.7 86080.4 100971.4 209597.6 36918.8 90329.3 98845.6 123967.5 0 0 53766.4 43668.2 124211.3 351175.5 177140.6 160785.2 37488.9 17652.2 134804.8 151804.6 99994.5 175623.1 142596.8 25390 53394.1 108688.9 115647.8 171766.9 24322 131617.9 127101.7 0 0 0 0 0 0 148772.5 124202.1 141121.7 21299.2 67687.2 176517.2 70501.8 52167.3 76829.8 170935.4 49798.9 242097.9 75889.9 35491.3 141453.4 35026 96175.6 41150.9 120212.7 131822.1 0 117801.7 148226.5 87064.8 184370.6 123771.5 195498.1 81049 128098.4 209106 72157.9 132650.4 61988.9 88829.5 87677.3 95208.8 86835.8 123369.9 339844.5 23296.3 10742.3 72369.3 152465.9 0 0 0 0 0 0 97826.3 24788 331946 92384.6 9711.3 9129.8 55872.1 106721.9 9143.4 142251.3 120639.1 37080.2 148332.6 72061.4 113981.9 105849.9 38511 54419.9 36214.8 176260.7 54041.8 301370.1 0 163080.7 131546.5 128034.4 111966.2 89838.6 175436.4 35146.3 200740.5 99254 122285.5 64533.6 101440.8 126131.5 152769.7 136677.9 201616.5 123345.7 88749.1 147900.8 146027.7 134587.4 0 0 0 0 69695.5 130315.4 379398.6 71231.8 95989.5 110883.8 67340.6 186549.1 324256.4 158603.6 108127.6 135784.6 0 74282.6 59371.6 63979.9 77009.3 59110.7 77651.5 179572.2 75389.9 101090.5 0 0 85171.3 72325.8 0 103366.2 81544.5 78945.3 63851.6 113315.6 107719.3 86962.2 73889 47590.8 88658.6 83894.8 284539.7 125258.3 70434 86618.2 128495.4 0 69870.8 0 235297.3 522.804_142 - - - - - 522.804 142 4 522.9436_26.1 3430388.9 600658.3 650581.4 515632.1 3796954.2 739051.7 3799392.1 1782148.6 2449336.7 4133239.2 4480181.8 1764337.6 2448790.7 3195058 3843592.9 4091874.9 1634350.7 1181388.9 2770772.9 3473247.6 3712729.7 2751184.9 4729970.9 2718314.7 3607082.6 607342.3 464739.2 3631815 565765.3 4426726.1 3627664.2 4189275.2 2510369.7 4300131 555536 3151567.2 3131592.7 1703442.6 1781791.4 2917893.8 3313236.7 3893572.9 4533342.3 2221332.3 4045540.8 2409172.1 1486987.7 1718915.4 2597550.2 1461783.3 581050.5 0 0 0 3246530.2 4719134.1 1080815.1 612092.2 2061069.6 3142626.9 843574.8 3545555.3 1971754.6 2757490.1 545702.2 4475468.9 2041769.5 2725569.6 976241.4 658113.3 3581268.8 3389329 3376127.4 2314091.7 0 0 3319257.1 1524946 1913807 2085253.6 535505.4 695704.9 1084460.7 3256107.1 3166781.5 3157756.7 4273843.9 4636968.6 4953228.2 4798708.6 3416249.7 3415969.5 2226562 3933124.2 2518716.6 1361953.3 3510880.6 1916728 0 1570325.4 0 556439.7 0 3078566.5 1079720.6 1831289.4 2283643.8 3310658.9 1211281 2892806.6 2128373.4 3732817.2 18422.6 3822845 742649.5 2406513.5 1410795.8 2850556.6 3689257.7 3422711 3144090.9 1603125.6 2655336.5 382580.6 3151067.9 4003384.5 1543111.4 4126723.4 4000831.7 2781498.6 3944659.8 4340990.9 3083092.7 3676007.5 3172297.8 3621279 3555409.9 0 563936.9 4050637.4 3688748.6 3659310.2 2330986.2 4099049.7 4074878.5 703643.5 0 0 0 1316380.4 0 3037299.5 3489502.2 2416010.9 3334750.3 3625955.7 3838706.7 3865445.9 3041906.4 2196588.4 2937425.8 3331893.7 4134118.2 3069442.5 2952074 318978.1 2746814.8 4233491.1 3324331.8 1848411 2357677.4 1752351.5 2259659.8 347264.3 2282592.9 3809894.2 4874956.2 2395412.2 1191528 2299641.6 3397343.1 4659665.4 3557734.3 3756964.8 2778642.3 3625732.1 1682047.5 4264064 3135936 2934857.5 4367171.9 2534091 2850145.9 2079088.4 2309011.6 2851857.3 0 0 0 0 572195.8 823676.8 1284638.7 4290307.9 3059644.1 3184279.9 5008034.7 1353446.1 1549852.1 2612250.9 1855962.8 1957288.9 528434.6 2447788.7 2928091.2 2179340.6 1744840.2 4355468.8 1386193.4 2258006.2 3020442 1236894.8 436810.4 1826024.4 3127224.1 3413374.3 3965186.8 3370759 4668114.6 641294.1 3226362.4 3893284.6 4154582.4 2509618.6 0 3713536.4 4482811.6 2882886.1 3495624.1 2846824.7 3826635.3 4245629.6 4466315.6 895010.1 992269.9 732807 2902992.8 522.9436_26.1 - - - - - 522.9436 26.1 4 522.9838_112.1 0 56314.1 43617 0 93326.1 125039.3 0 101269 124910.7 43608.2 92409.4 69499.5 86792.1 137731.2 44788.2 78673.6 50892.1 127278.1 53723.9 77879.5 83814.7 0 38350.8 29984.1 67597.2 86743.1 0 62529.7 59689.7 95816.2 88811.7 72788.3 42851.2 48913.1 0 40476.8 49106 112077.9 71276.9 64074.6 53773.6 0 0 72768.2 0 0 125282.3 73434.9 81657.7 32729.4 0 92621 37250.3 58179.3 0 113358.3 113244.2 6505.3 65325.6 0 89741.7 105714 0 0 72441.7 73926.1 78748.3 0 80216.1 21642.7 69099.5 116592.1 0 0 62051.6 85407.1 68129.3 0 0 47267 0 0 149769.1 0 0 46038.6 71366 0 0 0 109198.1 0 65384.9 0 59982.4 0 0 63037.4 65113.2 0 0 58157.6 0 73552.1 0 44106 83612.5 73656 0 46420.4 135392.9 111474.6 68943.6 78232.9 79081.3 79454.2 0 61418.3 107604.5 0 0 72825.1 50864.1 39724.4 120577.1 0 0 0 30711.1 42662.8 73056.4 0 0 57778.3 0 125189.5 0 0 0 53543.2 64873.3 58598.5 0 131644.5 133461.6 95354.9 32384.5 43172.7 78815.4 0 0 0 0 0 0 33193.9 0 0 0 54861.9 0 0 0 0 0 110249.3 64513.2 83595.1 0 0 44479.9 0 71250.9 54350.5 0 114839.4 0 103291.7 0 103946.7 0 0 0 0 79053.1 114801.2 0 0 68789.2 0 0 89377.1 72552.4 70752.2 54180 0 0 0 19924.5 0 0 0 86402.3 67576.9 87492.6 11774.4 0 83184.1 0 165004 0 31069.9 0 0 72642.1 106678.1 0 92805.5 44998.8 74764.3 0 0 0 0 71538.9 89784.6 0 0 120011.3 0 0 0 0 0 0 82586 90612.5 55672 0 0 104866.5 71340.9 0 0 0 0 0 522.9838_112.1 - - - - - 522.9838 112.1 4 523.0201_212.9 1065336.4 517001.5 2787340.7 479557.7 603698.5 614483.1 378957.9 521407.8 632966.9 728306.1 566351.9 630049.6 584304 655484.9 612485.9 571684.4 694676.5 834123.7 802106.4 812353 733499.6 572388.3 795384.6 881838.2 868499.3 534105.1 537974.2 834764.3 909140.2 760474.2 725784.7 823843.8 553231.7 582006.2 950652.7 620055.4 672827.2 805261.3 683524.5 583673.1 674985.3 667367.9 795268.3 755112.4 681600.4 870565.1 655450.4 631740.6 375074.6 409502.4 518089.6 273359.9 121454.2 239535 724280.2 806587 782001.1 1031401.1 694085.5 694762.4 925122.9 795452.8 699950.9 559674.6 650484.3 1403068.1 975324.5 985524.6 1003697.4 979933.3 827520.5 697214.8 591199.7 598987.5 258114.8 194668.8 622007.4 736453.1 956757 841298.7 459846.6 841438.7 1165144.3 989265.3 998742.5 765141.8 806430.6 856172.9 866008.5 843184.8 981985.4 1281907 501213.8 938830.8 593302 743152.5 671135.2 4380.6 155682.1 0 262831.2 148445.8 140388.1 591866.8 471816.7 599002.4 836484.4 750438.2 709576 913962.2 949997.4 726409.9 951882.6 678471.6 801360 588612.2 555374 852081.9 678198.8 700608.8 628071.2 847929.7 753944.9 136071.8 797083.6 2324195.6 1002350.6 463709.1 639436.6 730006.7 757171.3 721947.9 897974.7 836499.7 757469.8 872655.6 891508.2 0 725128.2 866184.2 748295.9 1072688.4 741014.6 1050658.7 823647.7 825171.6 195760.6 404326.9 473021.5 240544 71088.4 9461.9 619131.2 954459.5 1620404.2 553284.2 585321.4 622465.2 1926890.6 952061.9 701456.7 539789.8 510455.2 857186.4 617294.8 941308.3 1008671.8 692813 688892.8 766335.1 783624.1 539175.4 798538.6 134929.4 0 746327.1 740196.8 666805.5 540899.8 602356.5 534620.9 599243.1 684223.7 945851.7 790185.1 507665.5 801765.4 885981.5 876980.2 574545.7 711656.1 770443 617675.6 560520 811090.3 726510.8 744495.4 834805.8 490080.1 1040178 432263.1 518513.3 671547.4 828426.5 834132 802357.2 673110.2 841414.5 646342.6 808211.3 529189.2 468119.2 1925667.7 632579.6 690326.8 813633.2 565520.4 954267.5 928829 714437.5 603059.1 532244.9 103353.4 0 637980.8 612984.7 0 634693.8 716274.1 670544.5 600813.2 0 727089.5 382214.1 0 854924.6 587186.9 951021 537352.4 808715.8 533928.6 524216.8 430768.8 0 0 0 907839.9 523.0201_212.9 C06882;C18855;C19799 Cefonicid;Flupyrsulfuron-methyl sodium;Bis(1L-myo-inositol)-31-phosphate 1-phosphate M-H2O-H;M+Cl;M+Na-2H Multiple InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N;NA;NA 523.0201 212.9 4;4;4 523.1135_296.6 0 151444.3 206026.5 254421.3 166102.9 196679.8 195005.5 196866.4 0 0 0 0 0 232867.3 0 0 171968.5 0 0 0 0 0 126373.1 0 1525352.2 195806.9 169307.4 0 0 155988.4 289164.3 0 0 0 151741.2 0 0 0 0 0 0 0 0 172193.8 183278.1 294730.8 177247.7 0 0 132195.6 138868.1 331673.7 23408.8 266610.3 0 117354.6 0 0 328573.9 0 0 362848.9 1154256.9 0 0 0 0 21758.4 287534.7 172431.6 0 287054.1 175127.5 194834.3 0 219313.6 210158.3 187577.8 528339.4 0 0 33422.7 0 158355.4 225809.8 178884.8 332081.7 163086.2 153847.9 76172.7 0 0 94083 132814.2 0 0 0 0 0 281385.4 236513 0 0 240319.7 0 0 0 139680.4 144087.9 0 0 0 168109.2 287914.9 0 144280.5 0 201843.5 23010.5 0 162709.6 0 0 681194.3 538848.3 0 0 0 0 132010.8 0 0 0 0 0 0 0 118278.6 298900.8 0 113145.7 0 179398.5 0 0 0 0 0 301463.2 13243 0 0 0 0 0 0 0 0 392177.3 0 0 153091.5 0 0 0 96734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821401.8 630638.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62569.5 0 0 0 0 0 0 0 0 0 20207.4 0 0 0 0 0 257883.7 0 0 0 0 252719.9 131572.5 0 0 0 0 290825.3 0 523.1135_296.6 C08052;C16633 Cinoxacin;5-Fluorouridine 2M-H;2M-H Multiple InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N;InChIKey=FHIDNBAQOFJWCA-FTOLQWCVNA-N 523.1135 296.6 4;4 523.1904_187.3 0 71785.9 156738.1 192994.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96613 0 0 0 0 200879 0 191765.1 390063.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252751.6 295869.3 119485.5 155003.2 246692.7 160956.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120691.5 0 0 0 193981 305049.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69382.2 121765.7 0 0 0 0 0 250777.2 242246.5 432457.7 187650.5 260352.9 96121.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150511.5 0 0 0 154085.9 0 371488.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337679.2 179481.2 0 323622.4 62271 108756.3 0 0 0 0 0 0 0 0 0 313021 0 0 0 0 0 0 0 0 0 0 0 149829.6 220821.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182888.4 0 230506.5 293811.6 0 263188.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260442.2 59672.4 0 0 214929.5 0 0 0 0 0 0 0 0 0 293474.3 0 0 0 0 0 0 0 160602 82623.8 0 523.1904_187.3 C09746;C18260 Verrucarin A;Muconomycin A;16-Dimethoxypyrene M+Na-2H;2M-H Multiple NA;NA 523.1904 187.3 4;4 523.2074_41.8 0 0 0 0 150288.3 394691.5 404101.4 257251.9 1184036.5 307577.9 614567.4 1114818.1 540679.2 554449.3 126935.2 525369.7 288121 405847.9 0 535298.7 495354.9 281646.6 456250.8 808371.9 30155.1 0 0 0 120345.7 634764 416030.9 164760.3 512897.8 452519.3 0 381171.2 606182.9 196255.8 364931.2 741735.6 1241705.1 1276079.5 0 488178 491234.7 578718.4 339320.1 131772.9 0 0 0 374017.5 0 0 481793.3 247825.1 557781.3 508868.2 449499 193756.4 364467.7 514646.8 0 663484.6 227342.7 444375.4 537495.7 1871641.2 227029.1 0 0 290320.4 406598.3 714709 0 0 513367.7 478339.6 361847.9 0 334009.5 0 321985.5 0 0 605174.7 255166.8 397051.5 172241.3 285756.1 1085201.1 366583.4 737597.6 870884.6 0 295585.5 224818.2 0 0 0 0 46693.8 0 612334.4 382470.4 339834 845674.6 147764.9 0 480728.4 407481.2 0 209800.6 318707.4 559794.9 495836.6 801232.4 443725.6 502222.2 274988.7 560317.3 210743.4 531534.4 0 798945.3 0 535607.2 380687 744618.3 498293.3 1250328.5 283519.3 766720.8 0 1276360.1 681163.3 0 0 173704.6 0 572443.5 541761.3 315577.8 376813.1 644934.3 0 0 0 0 0 0 0 0 432195.6 0 456649.9 241149.1 594692.4 576345 421934.2 409808.5 620519.8 1194702.3 0 652177 769698.6 0 1014987.2 339334.9 654211.7 0 0 849453 0 0 272212 1139887.1 176934.9 635716 400036 0 423478.3 906738.3 13890.3 575737.3 147795.6 224901.9 413766.1 487888.3 353637.6 423058.5 0 0 0 329710.3 556714.5 0 0 0 0 0 0 0 0 202952.4 607915.5 950575.3 0 0 0 1384003 991409.4 426408.5 0 0 77062.6 0 298766.9 276077.6 284059.4 0 468150.7 0 0 0 0 0 0 576061.3 407162.8 0 452128.9 381180 355884.7 737298.1 256278.4 499919.2 0 0 0 134747.9 0 417496.7 0 0 0 650387.9 523.2074_41.8 - - - - - 523.2074 41.8 4 523.323_290.6 0 0 0 0 0 0 0 0 152327.6 0 0 0 0 155750.4 166968.8 0 0 108093.6 0 0 0 0 0 0 950048.1 0 106106.8 0 0 110191.6 0 0 108574.2 60501.4 0 0 69170.7 84397.2 0 118848.1 0 0 44677.4 100433.4 0 0 116472.8 0 170564.7 0 0 0 124331.1 0 0 0 124188.4 160103.2 0 0 0 74369.8 0 0 45561 0 0 0 0 0 0 0 0 0 0 133858.2 0 0 91467.7 828039.3 0 0 100645.8 108714 0 0 0 0 112720.6 0 0 0 0 0 116920.7 0 59394.9 0 79922.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830954 0 0 0 140059.3 0 0 0 100182.1 109272.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471644.4 0 0 0 0 0 0 0 0 0 0 0 80048.8 0 94802 78943.8 98565.5 136539.4 0 164742.9 0 173277.1 0 0 0 0 0 0 170066.7 162557.8 0 0 0 0 0 0 0 0 0 0 0 0 125801.8 0 0 0 0 97449.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523.323_290.6 - - - - - 523.323 290.6 4 523.3315_287.4 195847151.3 157647976.3 214238524.9 182246833.2 265552401.9 182798063.6 257382163.6 171076451.5 129915259.5 162429941.8 150832847.7 179169199.1 157590757.7 117156420.8 248707823.7 267365099.5 241349988.8 239912396.2 184989136.2 195270322.2 242824759.7 283495845.6 308208451.1 84166345.2 202064216.9 236694171.3 107480468 234377142.1 304651470.9 154438986.1 166925643.7 99060881.4 272405282.6 245571991.4 142784498.9 89882552.8 155970907 189698178.5 175470473.9 182474603.3 115010277.6 220977741.6 272005779.6 286247715.8 196620747.7 145563111.6 114236472.3 156119023.9 127335480.1 152248986.8 84266719.6 202163350.2 100794206.8 69118831.6 124811905.2 239717962.2 72536472.4 219304812.5 264925827.5 145043155.9 249624621.7 216103001.8 157708552.3 100720187.8 131077673.2 302425013.6 256266127.4 202706818.9 228632967.1 205292884.8 161453658.1 121296140.4 152039986.8 169899389.2 163373817.9 167735965.6 139538450.3 206091704.4 193504109.1 206055537.1 204578827.9 198468620.9 222909075.7 304956324.3 257514815.8 220767596 262739093.9 230331287.7 188957997.3 129348991 170880089.4 155030054.3 82016585.9 304688153.3 187705147.2 336199766.9 265022679.4 130890674.4 94066316 241943351 111106304.1 58993705 211886604.6 191361752.6 59058756.5 109503211.1 145916579.3 186317379.5 170399695 70557335.9 230455851.8 268461415.7 183281988.7 182137067.5 38516233.7 185583058.6 172705163.4 229486043 174248017 172823202.3 187019474.3 178868412.2 232924535.5 175103086.2 220255591.1 213536780.6 249159051.2 161417354.2 162122443.7 202258304.3 238929455.6 93261273.7 234516902.6 192751264.7 205531196.3 238670362.2 242540985.6 281723676.4 283383111.6 307334525.1 90103718.7 246640147.2 259648206 258657313.5 251952057.7 273916519.8 228111714.7 262844935.3 277085014.9 191057410.7 222979128.2 141203140.1 335122071 241630493.8 243108466.3 288954359.6 224199644.3 177053836.2 180225760.9 220421084 186540691.8 178830300.2 224858118.9 158886886.3 162640904.4 68387714.6 162457930.4 162689378.4 129189533.4 226645315 220568507.5 273883512.3 187032891.5 130892333.6 184156153.5 146986852.8 75433058.3 293868782.8 88261158.5 247347660.9 289793182.6 163234990.2 179992150.2 141093717.4 201870949.4 164219250.5 155063122.6 167734287.8 156763332.3 70083194 295038813.1 233577714.2 270996960.8 79784659.3 269167816.7 233083313.7 161991203.2 156898124.2 283408311.2 267020236.4 115973516.1 215722064.9 220829235.2 312802895.5 208538956 81338427.9 216399090.8 132364520.6 141285978.3 285896992 330354496.9 160789579.4 276547036.6 238903014.6 275970432.2 160131042.6 99740519.4 144401924.1 229304253.4 209163186.8 46403397.6 97538840.2 164890071.2 93841230 164325077.9 148205990.1 226937001.9 134473559.8 229615980.1 160957623.9 116788453.4 228818173.9 223037567.5 166919250.3 254715779.5 272899544.7 229554934.5 234979273.9 176841318.3 248177596.8 211599651.4 169755753.9 209130440.3 161482811.8 158977302.7 218650249.4 120159392.1 523.3315_287.4 C10754;C14673 Argyrolobine;Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate 2M-H;M+Cl Multiple NA;NA 523.3315 287.4 4;4 523.55_296 13907 174970.2 228780 627226.4 1139238.5 74993.4 189546.4 217307.4 318779.1 18898.1 905039.6 323912.4 32447.9 149083.9 430926.8 227909.2 147462 0 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20049877.3 17280385.1 19986817.1 14976359.5 11536377.5 19165006.8 16572413.4 7571281.9 9670653.2 17233644.5 12591423.9 16224653.2 14064725.2 11696910.5 12692152.5 10118895.7 20561399.3 15450820.6 14663129 21579739.5 13563658 13940571.9 12996300 14025482.8 15798494 10702959.2 13676772.1 12568708.3 16813589.8 15565596.9 10653860.4 20007394.8 22375693.2 24117071.5 20633519.8 18203164.4 20624280.6 21482471.6 20513756.6 12885853.1 19759567 21469422.6 15315727.7 16480421.1 14423342.8 14084467.2 10788054.5 9860821.6 14182237.4 19218364 19622954 19069796.4 14683491 10405000.9 12045158 9738357.7 18142668.9 15573567.2 8830492.6 12832640.2 16891808.1 6856307 17073661.5 17143304.2 11571892.1 13803188.1 11532003 14962944.1 18370608.3 15924802.7 12153028.6 8917935 20669897.9 13155674.1 11526694.5 15371345 22272498.7 15248698.2 17113553.6 15406454 21357362.3 20863407.9 15543531.4 21755151.6 17485557.3 25264785.8 9670088.6 22470474.9 18133966.1 14928672 24298418.3 18140899.9 12743817.7 15456289 11876578.5 5604847.5 12864080.6 19556692.5 10077033.8 21315007.9 14239110.9 13379214.4 19957359 12569530.6 17909235.2 21567624.8 22965784.2 20742920.4 20320030.1 16720152.5 17658145.2 11035969.8 15570090.1 19602420.7 19455590.1 12380728.6 18235365.7 17427020.7 15036158.4 17576257.9 18153678.8 12599298.4 20398345.4 20439854.2 15737842.6 14432840 19783869.8 6913210 14351565.8 21922854 18831393.3 22481701.2 15262446.1 16333529 16317541.2 8221534.5 18511655.8 8773153.6 20591209.4 14086670.5 14683902.7 20895512.2 20947139.7 20952659.9 19348906.7 18473557.1 17520438.4 16581159.2 20460218.7 18708552.7 22492396.6 20547089.9 21618422.6 21237078.4 15643345.6 16991394.5 20500022.1 11915677 22224859.5 20565706.5 14467214.3 18465594.9 21799105.3 20564686.9 18732621.8 19821050.2 15871608.4 10714684.3 10147925.4 16064431.5 15876451.8 12865290.3 15402034 9144980.2 15306211.9 12338044.5 12097900.4 15261285.8 12079852.5 10164447.2 9101560.2 12961994.6 9387164.8 12715488.6 13268825.8 10208557.8 11664441.9 9014537.9 9189689.5 14909797 20880154.3 9862500.4 7689474 14927222.9 10256971.6 21419662.1 15842873.9 6080621.8 19884694 13938374.1 20502249.4 15115142.4 17419013.6 13297277.2 14660199.3 15763776.6 13300634.5 20365277.9 20769619.2 18409520.3 13483540.4 17078747.2 7303024.9 15160717.6 6927973.2 16126259.7 20246033.2 13634207.7 10760286.4 11426909.3 20551460.3 19874402 15321774.5 20555877.2 17741500 20870700.1 19853363.3 21194454.3 20225048.7 17382432.1 20850381.8 20584499.5 20468840.6 18218580.9 18448243.5 16836922.8 15990426.2 11776132 12618190.4 525.3277_276.4 C07274;C07408;C16660 Nortriptyline;Protriptyline;2-Ethyl-5-methyl-33-diphenyl-1-pyrroline;EMDP 2M-H;2M-H;2M-H Multiple InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N;InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N;InChIKey=UPZKJIHNKKJIKX-UHFFFAOYNA-N 525.3277 276.4 4;4;4 525.3381_246.8 9621774.9 11894725.4 16762959.8 17859322 4433562.7 8399099.3 5384254 8153507.6 8380694.4 9785655.6 9641654 7474122.8 5723434.6 9543713.9 4577829.5 8916724.8 7467492.1 5893168.1 12394055.2 8754514.6 8615061.2 8872275.3 6417968.6 7300878.2 7117658.7 20198457.6 18867860 8345294.8 9324880.9 11450188.2 6977497.6 6387691.8 10537618 5947602.7 12464649.8 11846755.5 4919260.8 6489927 7600567 7615071.4 9175983.7 8683176.8 4691931.3 7506711 9555166.6 8193878.7 10167369.8 8239512.6 15920132.5 15652812.2 15540289.8 13425167 18218453.7 13822086.9 6536248.2 9485345.6 6578098.5 8449649.6 3277562.7 5535751.2 10853846.6 7538697 7371362.2 6726611.6 10045302.4 7617100.5 11890603.1 8597591.6 6867688 7465961.9 7208371.4 5849202 7685431.8 11177055.4 18193914.6 18064266.6 5354374.2 7768557.4 7075128.5 9386279.8 11441481.1 5233962.7 8856062.7 4545162.6 8769760 13412758.7 7750868.9 8303493.9 7537889.7 5383115.8 13723742.2 11758507.4 10566658.8 9134972.5 3755889.9 8621614.8 7658365.8 16449272.7 16076430.3 13958468.6 14202060.3 18928362 18271062.5 9565278.2 7435197.9 4562819.7 6587543.1 4923853.9 8652543.1 7703577.6 5832775.1 9516069.8 8110465.7 7662804.7 7533836.8 10253259.1 9844698.3 9980109.7 8060980.1 7983149.5 9854097.5 8708261.9 12216472.8 15060766.7 6540365.2 7756728.3 12453443.1 8619225.2 7736431.5 7777517.6 7287572.3 10466214.2 12796495.3 10332247.4 7259486.2 7934932.9 5750327.3 5694793 4133811.9 6133004.2 9795516.3 10843748 6523341.5 12342560.6 6231129 8863087.2 16827466.8 20388481 12907865.5 13546679.2 14232613.5 15343630.9 6047964.5 14769741.9 6081289.2 7582833.3 6039040.3 6873637.3 5405269.2 6268220 12988182.5 7490009.8 6815967.5 3402836.1 12470388.1 8671886 6929997.8 6372274.6 11049219.8 7261188.4 4427958.1 5825478.2 11305568.3 18206175 14944786.3 14762458.3 5213534.4 6884677.1 8725053.3 10069800.5 8398038.6 13155695.7 5426053.7 10474590.8 6767324.6 7434984.3 11293367.2 8690282.9 9014733.3 9772816.7 11301901.6 5260398.4 5917441 5318017.5 9335849.7 6891650 15586445.3 15717077.4 15827999.8 13089795.5 15079161.9 16329090.8 13556514.6 5649223.7 9343620.1 11169479.5 5151285 11514824.7 13321252.6 6534040.3 6035036.9 9862813.3 10324596.5 8880772.2 6999863.9 5308665.5 5187326.5 5703161 6148308.9 7334586.5 5463530.4 6308048.1 18907470.4 13567307.2 5083529.5 7387604.1 10327806.8 6524213.2 6109840.5 8760298.4 7205436.2 9624932.8 9689994.6 3872571.3 6990308.9 5565411.1 11498504.2 8070413.4 8537606.4 4846883.2 12303771.1 10201473.8 10755388.2 14676414.7 16383560.2 17420586.6 9410533.7 525.3381_246.8 C13729;C17007 Pinacidil;Axisothiocyanate 3 2M-H;2M-H Multiple NA;NA 525.3381 246.8 4;4 525.8166_25.1 937501.4 0 0 0 2748786.8 1952844.2 3325575.6 0 7161498.7 3161454.2 833997.5 972368 1499639.8 0 0 2710531.6 1357944 0 943166.1 0 1473977.7 3007312.5 897374.5 1519123.4 1283168.1 0 0 0 2544420.6 1777912 2190910.8 0 2386612.3 856893.3 1439651.1 1565728.8 677313 2305756.4 1567415.2 1111871.3 624891.9 1841042.2 1093416.4 2070191.5 0 1156069.5 0 0 0 0 0 0 0 0 0 3706828 3254407.2 1235664.7 1208963.8 1989921.1 983831.8 0 0 0 2264406.5 0 2938660.1 1282167.8 2272680 2579790.8 0 911311.1 1602786.8 3703752.3 0 0 981774.9 1757872.8 646290.3 1581938.2 1566638.6 985383.4 0 2077172.2 0 988028.3 1394286.9 1212673 0 1491545.2 0 6586864.2 0 480224.8 1962917.1 1178639.6 819188.1 0 0 0 0 0 0 2369670.3 1904529.7 1478964.9 3155127.2 2016315 4608933.9 4368919.7 638252.5 2883992.4 0 0 679315.1 1267826.3 686247 0 2938641 488746.4 2250229.6 95721.8 2266815.5 0 884205.7 0 0 0 1140467.2 2550851.2 3852838.6 560895.4 2934059.6 661616.2 2804737 1947914.1 2370513.8 0 1379147.9 1090248.2 844133.8 647492 1058751.4 1085396.3 3662261.7 1248544.3 0 0 0 0 0 0 1316252.8 3227106.8 2246368.6 1496761.4 1686232.8 1751764.5 1235515.3 1281249 1005546.8 1380999.3 1390667 1441991.1 2215078.7 0 1282535.1 1543482 1582990.6 1808664.5 864659.6 1422539.1 1530580.9 0 0 1369129.3 1011291 1005232.4 1360273.8 2748511.9 6682106.4 1385668.4 5775963.9 0 2646922.4 1304509.9 0 0 0 1474796.7 1392982.3 2121988.5 1217559 808722 1294870.7 2051393.1 0 0 0 0 0 0 1328427.3 2544575.6 3100133.7 3716033.4 1532593.9 635576 1805301.5 1862280.6 3062738.1 4243864.5 1434117.1 1685299.2 1439509.6 1515681.8 505493.8 3149031.5 1516662.6 908719.3 1624564.4 803367 0 0 18235.6 601083 1846504.9 1734684.6 824497.5 3795784.4 1781159 0 905070.8 2960534.5 0 1244232.8 1804208.8 3376412.6 1724064.9 807144.7 1782863.9 744323.1 2162808.9 0 0 0 2533251.2 525.8166_25.1 - - - - - 525.8166 25.1 4 525.8732_214.1 316758.7 451157.7 433861.5 528870.8 586508 0 217216.8 853717.9 341363.8 306809.7 354967.7 327122.3 290056.2 330914.3 336926.7 371278.3 356391.8 0 477456 443635.1 592678.1 359216.8 0 334708.2 384096.6 623958.8 576943.5 464261.1 316747.2 454798.6 415756.6 533127.7 382436.4 340775.9 0 333696.9 363402.3 385532.7 467912.6 490703.5 370129.6 480526.3 323642.2 426177.3 496072.6 352026.6 468028.8 437082.4 607020 612026.5 563021.2 433553.2 305154.4 432929.8 416839.1 597421.3 415083.4 495901.8 215359.8 270596.8 427791.1 438917.3 632355.5 476067.8 546104.6 502950.3 614212.4 238634.2 239744.4 292400.8 383262.6 0 0 0 484428.1 378778 397572.9 313197.5 591458.5 424095.4 553138.3 379106.7 0 204145.5 530931.9 0 509353.3 633717.1 356618.5 378978.6 547680.8 0 418380.8 437208.7 366491.2 529572.1 487095.2 484646.1 333957.7 356774 527297 344928.5 351618.5 342713.6 319378.3 401225.1 498624.1 531228.3 182255 448274.5 353093.2 493594.2 0 0 330268.8 435456.8 466465.8 0 519578.6 232286.2 417626.3 0 0 572516.8 497702.1 0 730442 0 471207.4 574409.9 0 463522 561158.4 555883.4 0 439151.3 0 0 354199.9 532067.2 0 436283.3 508966 0 297695.2 0 470239.2 232184 319387.6 588434.2 622485.4 0 369481.5 465925.9 0 387866.5 360542.4 374492.8 329614.9 487425.5 0 459742 319561.9 287227.4 0 0 0 268047.1 323222.4 0 331110.5 346243.7 0 575339.2 585165.1 0 346908.6 0 0 412552.1 304107.5 0 0 430437.9 379900 308305.4 670706.1 338059.7 477901.8 298093.7 0 0 371847 451887.8 495373.2 355884.7 553464.7 717674.6 539105.1 349013 671546.1 590362.8 362934.1 0 426296.7 480885.4 358446.1 355411.5 350005.3 0 340036.1 0 0 382640.8 319974.8 360919.7 0 395817 317631.3 336112.4 0 262595.7 486997 415926.2 0 360078.6 352870.3 408196.2 0 364272.1 0 0 0 0 0 0 630609.2 0 0 0 414635.4 0 0 471666.5 415419.5 749652.4 0 525.8732_214.1 - - - - - 525.8732 214.1 4 525.9033_30.8 6651845.8 1384123.1 2754627.6 1819733.5 4740592.7 3146376.3 7682228.1 6113061.3 5590264 5549357.3 7093417.2 5795845.3 7734215.6 7247509.6 8382850.1 8242756.1 4414534.2 3637549.1 6617254.3 6814176.9 7344280.3 5348035.5 8877774.7 6059810.5 7326336.1 4211086.2 2407212.8 6211289.2 3864708.3 6601348.4 7878092.6 6981356.2 7656803.6 7308318.4 5351723.7 6898920.3 6968615.2 6164409.2 5669348.5 7247363.9 7207559.8 7035748.3 7459957.8 5675010.4 6840067.5 5870067.5 3872588.7 5973709.4 3832943.9 2785396.1 4132684 0 0 0 7098579.2 7456028 7582500.9 5991578.4 5204054.5 5265899.2 3733731.2 5923671.8 6931367.9 8508468 4953591.7 5102600.3 5801555.7 5323194.3 4899356.8 4688961.3 8620554.8 7355157.6 7355678.6 6194201 1081921 1875661.9 5810140.7 3012542.5 6636668.2 6102204.4 5466715.9 5821905.2 4120726 6393095.7 5632559.6 5452454 7667600.5 6640994.9 7046395.9 7057213.9 8163435.4 8078419.3 7055208.4 7615977.9 7343296.3 7215697.8 4064096.3 3070310.8 3637304.6 1629809.6 2746149.3 5044565.9 2198726.4 5523557.5 815645.9 5755586.6 4578760.4 4970204.2 4139006.3 5306823.9 5668713.8 6598695.1 5744997 7299273.6 4388918.3 5476762.8 7454021.4 7285599.1 5784967.8 6731274.9 6764618.9 4160495.6 7578523.7 3274200.6 5504067.7 7429472.2 3640313 6634775.7 7112593.6 5007283.2 7509805.3 6982901.8 7476451.4 7431007.8 7187884.3 8063939.9 6731929 0 5731183.3 6957349.4 7073833.4 8512428.9 8043989.3 7844528.5 5466969.9 6999010.1 2163319.4 3531419.4 0 2173985 873569.7 4284844.5 6921870.7 5486993.6 5663803.7 7673572.3 6304607.9 5304555.1 6121646.1 5826865.6 7398275.7 6086222.9 7501157.6 7016700.7 7213451.3 4399001.3 6950985.4 6865657.6 6759758.7 6547860.1 7245300.1 6669243.6 6699932.9 4098499.9 4486072.3 7585049.5 7081800.4 6365898.1 6846605.2 5900621.9 7611106.7 6984388.9 7230827.3 6962854.2 5812317.8 6563811.9 6272473.3 7781911.5 7299602.9 5926035.2 6439515.2 5714181.8 4351909 5130373 6484640.2 7653499.1 2030824.5 746517.5 981218.1 1733892.9 1763482.2 1381986.1 4651662.1 5693201.5 4154424.4 7539846 7666626.3 6511821.5 5086967.7 5737423.2 5767865.5 6862317 4527608.3 4134981.9 4841682.3 4684081.1 6387405 7103592 5435211.7 7789324 7221971 6548726.5 4215153.4 6850035 4835969.6 7270295.9 5861679.9 5844160.2 7525566.7 4625040.4 6450461 6624869 6688698.9 6812744.2 0 7600297.3 8021417.3 7485883.9 7579299.4 7019193.6 7725125.7 6698417.7 8022579.7 4341915.4 4780352.2 1111891.5 7911415.1 525.9033_30.8 - - - - - 525.9033 30.8 4 525.9676_116.4 0 62641.8 7923.2 71704.5 111196.4 61876.2 0 61611.5 0 73808.1 73135 0 46291.3 0 0 0 33515.3 100891.1 0 40927.4 0 47609 0 36404.9 52255 108219.1 108585.4 56129.8 78632.8 66183.8 0 100906.3 0 0 50724.7 71006.2 0 47935.5 0 0 0 0 0 0 102953.6 56685.3 0 0 59154.3 0 23370.5 32417.2 30039.6 61233.5 56823 0 94899.1 0 0 47832.3 26224.6 68240.6 0 0 0 0 0 0 60179 102476.2 89797.2 0 49958.9 63130.4 70320 48750.7 0 29045.2 0 0 31582.3 48942.5 91503.3 72374.2 0 0 61953.5 66640.7 0 61980.3 0 0 0 0 50049.1 0 158054.9 63336.5 66223.7 41093.6 70021.4 57796.5 45483 0 78365.2 26832.7 0 81829 0 0 0 34917.4 0 0 98084.3 0 106442.6 0 20955.2 0 0 0 0 0 0 0 82685.6 0 0 72098 0 0 64192.9 0 0 0 0 0 0 0 0 0 0 69712.6 0 0 0 37782.4 36389.1 82879.9 0 41159 76091.9 87710.7 0 0 0 55636.9 0 0 0 0 0 0 0 54401.7 79865 61546.4 0 10309.2 0 13938.3 116070.8 0 0 0 0 0 0 81159.5 0 73834.6 0 0 0 0 0 50406.8 0 0 0 57720 32213.9 0 0 57570.3 83503.9 0 75114.7 44280.8 107856.6 60765.6 0 100564.3 0 0 36143.1 0 0 0 59167.8 76131.1 69639.6 0 31844.2 0 0 0 0 0 69632.7 0 0 29376.1 0 0 0 32739.2 0 0 28576.3 0 64657 0 0 0 0 80650.2 0 0 0 82097.1 0 0 0 0 0 525.9676_116.4 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate M+Cl Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 525.9676 116.4 4 526.2128_20.6 0 0 0 0 190859.2 32829.7 0 0 0 1635414.4 72017.6 0 0 0 0 0 1137515.3 79213.8 0 0 0 0 0 0 0 0 0 0 101485.8 0 90407.7 0 197703.2 0 0 637352.3 0 0 0 0 0 0 0 0 569077.6 0 0 0 0 0 0 0 0 0 0 0 242159.5 223747.9 282494.9 227952.3 0 219134.3 0 0 0 281746.5 256324.6 383107.6 0 328511.9 0 215105.8 0 0 0 0 218525 220312.2 0 213890.4 265433.8 0 2604715.7 0 0 690588.1 0 0 188691.8 232891.3 0 0 0 0 0 254898 0 0 0 0 0 0 0 0 136609.8 131775.6 0 135926.3 0 0 0 0 0 0 168934.5 0 0 0 205656.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1041832.7 0 0 0 0 0 0 0 0 0 0 457683.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313890.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1407833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80532.8 0 163036.5 0 0 174349 964615.9 34319.4 0 0 289824 0 0 0 1729142.4 0 0 181333.7 0 74947.1 0 0 582053 168976 0 0 0 0 0 0 0 0 0 0 953795.6 0 0 81280.7 0 0 0 0 0 0 0 526.2128_20.6 - - - - - 526.2128 20.6 4 526.2268_174.8 0 314304.5 312610.6 0 0 0 0 0 0 119077.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309553.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274425.4 0 572569.9 618636.8 323136.7 309065.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290428.3 286566.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275523.2 227823.2 345106.3 464904.1 284797.7 309439 0 0 0 0 243988.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297669.9 0 145715.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122519.9 475910.3 368316.6 386684 303927.7 340967.6 199942.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270707.4 182180.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407373.8 388253 350952.4 423424.7 342339.1 337594.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161489.7 0 356790.3 341261.9 0 0 0 0 0 170214.9 0 288620.5 0 0 0 0 0 0 0 0 0 0 0 320418.9 324057.7 416293.1 125666.7 526.2268_174.8 C01688;C01925 Destomysin;Destomycin A;Hygromycin B;Antibiotic A-396-II M-H;M-H Multiple NA;InChIKey=GRRNUXAQVGOGFE-UHFFFAOYNA-N 526.2268 174.8 3;3 526.2837_196.9 2473569.2 1762682.8 2201230.8 2632929 1479636.2 2196214 1812134.3 3153107 1486063.6 4118116.7 3072467.5 1830024.4 2873097.9 2141284.8 4316067.5 4429217.1 0 1870521.3 1472677.5 3571615.4 2141752.7 4031573.6 1787871.4 2647049.5 1979618.5 2214202.6 2322822.1 1034664.7 3174687.8 3367450.5 2872703.3 3408720.9 2610599.2 2766807.4 3279902.2 2673270.1 2138340.7 1933571.3 2307041.6 3969691.3 1140300.9 2114613.8 4241357.7 4185940.2 5605441.9 2922406 5259774.3 1753766.1 1944857.3 1904072.5 1486989.2 1431948.6 2444844.5 2460321.2 3150162.8 5749667.9 1745839.7 1780390.1 2544756.4 1491922.1 1846178.7 1319147.3 5930869.4 3267083.8 2566719.8 2885880.2 4237476.2 2018011.5 2316124.3 3599157.3 1117597.8 2217058.7 1493878.5 2530851.1 2507027.1 2374971.2 2008274.3 1775039.8 2626934 2554190.5 1832070.5 2630813.4 4225540.6 2238894.2 2719309.7 4147056.1 2668532.3 5110088.1 1767866 3242763.1 3232884.6 1884631.6 2258232.9 3449352.2 2604437.4 3204252.3 2753476.9 2295178.5 2272602.1 1707524.9 1236014.9 1995421.1 2252851.7 2210762.2 2967503.1 3080660 2308624.7 1821608.7 1569718.9 3398144.4 3377751.8 2078379.8 3361821.7 3755162.3 3693199.2 3118803.6 2880813.3 1704440.3 2269885.9 2140678.5 2217796.4 2188068.1 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2740376.3 3754069.3 8599.6 8492320 813790.2 2600577.8 245996 2366564.8 526.3307_290.6 - - - - - 526.3307 290.6 4 526.3415_225.2 0 1009909.5 1256736.1 1063132.8 154056.1 504258.9 191214.1 461306 695830.6 810527.9 567951.3 622245.5 410313.1 893499.4 657138.5 731004 1729061.5 460452.3 1019409.9 535927.7 555141.6 0 279547.4 543954.9 755183.3 0 760855.8 748439.6 839572.9 1320703.8 505663.1 678274.8 1063760.9 292852.4 0 1024924.7 730010.4 625289.2 0 711665.1 783480.6 728316.5 261154.3 0 758260.3 733674.2 838650.8 496530 491594.5 1013853.6 866215.7 0 806053.1 1378874.5 525810.9 512738.4 592517.5 877370.3 274116 393274.4 752421.4 550627.3 1280535.1 504440.2 821393.1 505289.6 1056498.6 409494.8 0 358514 713224.6 0 578461.4 600926.3 1105598.1 1111993.8 297082.7 529217.6 0 421203.3 1176400.8 344676.6 0 331759.6 685412.5 936505.4 819580.6 759967.8 465369.5 0 1158616.2 694680.3 687387.7 486237.7 0 433099.7 0 1338677.4 1097245.2 1164786 1103380.4 1443042 1333261.3 769718.3 0 0 0 597738.2 0 0 519936.5 616549.3 622581.5 904129.2 417839.8 523939.3 0 562857.4 0 559270.8 705996.5 743470.5 874912.2 1175003.3 0 0 0 0 297306.6 597555.1 425351.4 0 498362.3 0 709252.2 0 0 0 0 0 319832.7 633446.5 635883.7 838771.3 0 502835.8 1167459.2 1018760.1 999125.5 1524547.6 992611.1 836090.5 0 669550.4 0 0 0 0 0 0 826240.4 0 0 0 522561.2 0 0 0 626883.2 0 0 303163.9 0 624489.5 584584.4 0 0 0 0 0 332701.3 0 0 0 0 0 0 260949.8 910141.6 0 0 0 0 0 0 0 1019586 712401.3 588219.7 810653.1 0 725374 0 0 0 612512.5 0 0 380008.3 0 0 0 0 0 0 0 0 0 0 0 0 0 640008.1 612849 0 0 0 0 0 964219.7 0 0 0 0 41760.3 0 0 0 0 0 1006668 0 0 938015.5 863499.9 0 0 526.3415_225.2 C15755 Dihydropicromycin M-H Unique NA 526.3415 225.2 3 526.3515_240.5 24404969.1 49314678.8 58337459.5 58303711.1 8615950.1 8478692.4 14076579.9 13015788.9 18842930.7 13375126.4 21076158.8 18060036 7860506.9 16756596.5 8258208.6 12383879.9 9933775.7 10258383.3 24821022.1 16671618.8 8297517.4 12656789.3 13199061.9 13771398.3 14889233.4 64335596.7 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0 527.074_41.6 C10308 Cassiamin C M+Na-2H Unique NA 527.074 41.6 2 527.2874_196.7 264356.6 86373.2 250324.6 198435.1 136841.8 321206.9 190870.7 620255.6 246403.4 597309.9 779258.1 394605.8 385907.7 262782.3 466483.1 542738 274871.9 173493.7 351786.2 510635.8 290980.3 430429.8 183821.7 370265.6 171073.6 271963.3 599310.6 79070.5 423860.1 646618.2 347623.3 406841.2 430353 389136.2 355961.7 606086.1 253458.5 187419.3 417750 512627.4 81156.6 319898.7 488956.3 406288.8 615663.3 361852.5 642823.4 221137.5 226461.6 331258.4 407034 261456.5 525477.1 497101.8 364286.7 784028.1 129228.5 261135.1 307324.7 95502.2 332875.1 146629.3 795035.6 428551.9 416254.5 440352.6 557899.1 238679.3 335117.9 421056.5 0 215224.7 0 330528.7 281439.4 281405 292332.6 214389.3 352137.1 328864.2 226019.8 283744.6 512360.8 312319.9 340475.7 509289.6 358513.5 664738.2 181930.8 441370.3 783257.5 102515.1 240047.4 364686.3 365344.2 297163.1 344949.2 313865.7 411132.2 184867.6 132311.7 495469.7 524912.2 277660.1 421631.2 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285240.9 355177.7 289676.7 316829.3 199808.6 704711.8 0 351781.6 439805.3 208192.4 441115.9 818611.6 305309.7 0 466755.7 476047.3 237873.2 324357 279032.6 330057.6 136286.8 481254.9 299995.9 208800.5 220285.4 358866.9 527.2874_196.7 C10497 Feruloylputrescine;Subaphyllin 2M-H Unique InChIKey=SFUVCMKSYKHYLD-ALCCZGGFSA-N 527.2874 196.7 4 527.2973_203.7 4389178.5 1978945.1 3241250.4 3324606.8 3367981.4 1666533.3 3123971.1 5124315.9 2963121.2 3714965.6 2292580.5 3471855.9 3997972 4704949.9 3514832 5373795.2 4809181.7 3613593.5 4156092.6 5038668.1 2975224.9 2673479.5 3415816.9 5071308.8 4776128.3 4118213.1 4325242.2 3324663.5 2060908 1946848.9 5205718.9 6942222 5466630.9 3975369.9 6393469.7 5334686.5 4226856.9 4901641.8 4659054.7 5189247.7 2334422 4209487.4 3453862.3 5926828.7 4723598.4 2839856.4 5845684.8 3685302 3605565.1 3878504.3 2972760.7 2844593.9 4133672.8 4019817.1 4031126.5 5302730.5 3678625.7 3799842.7 2688620.8 2740387 5373195.3 4610390 5401664.6 4307924.3 6707284 4705021.6 3957003.7 3389019.1 2211521.3 3607222.8 3738986.9 4436197.1 1966336.8 1603747.4 4458431.2 4465251.7 3998629.5 2166267.7 5338688.3 2052807.5 3869973.5 2708089.6 5918859.2 3306492.3 4881009.5 4346279.1 4515977.6 6935978 2687845.3 3015780.7 5500889.5 3763757.2 4208732.7 1995952.8 3757508.2 5684494.9 4688706.9 4346262.1 4135728.2 3150327.1 2761675.7 4165131.4 3974411.8 2279132.5 4394238.6 4531122.3 4678975.8 5137226 3629030 4765140.4 3388231.6 5159275.6 3488023.7 4360102.4 5178070.5 3524078.8 2884840.5 3672847.3 5640255.1 3234109.4 6616129.1 3483778.1 3377551.1 4199444.1 1360187.2 6397807.4 5668034 3126677.7 4837913.3 4192996.3 2742680.3 3566189.3 3026726.1 5355718.1 1911220.5 3688742.2 4131455.4 0 3121077.4 4847341 4023437.1 4215194 6444711.5 2589312.1 4039773.1 5284483.9 3965880.8 3877208.1 1999133.5 2724624 3934134 3603775 2349160.2 2352802.6 6296446.8 6252023 3699176.7 5543349.8 4573712.3 5419540.4 3336840.3 3381745 3963621.2 3672956.2 4456955.3 4928419.1 3812962.1 4227144.5 3076581.5 3979352 3517648.7 1680814.8 3499367.1 4137701.1 3816464.3 4394403 3890600.7 6468750.4 4180401.2 2904577 2433166.8 3089302.1 3919905.1 3944655.5 4027960.4 3316143.9 7273391.3 1715713.7 4293569.5 6087658.6 3424830 3160410.1 3290212.9 4043316.6 5721543 3616915.5 4757913.6 5000844.8 2935641.1 2925412.6 4357334.4 4526896.7 4286722.5 4416857.4 3571161.2 5023169.4 3722157.7 3218760.9 3843389.6 2194719.6 3438070.4 4891928.9 2579627.7 6641388.6 3965036.9 2284498.7 4847784 3182349.5 2755258 3177543.3 3911478 4104082.6 4114412.9 4385627.9 3994002.5 5581550.2 4632833.3 4098893.9 2735154.6 3547376 3684666.4 3769634.6 3880044.4 2493003.4 0 2436656 2301473.8 6614660.8 3099841.3 2812939.3 6418081.8 7076272.5 3935810.1 4490489.5 4262187.8 3424048.2 5565886.7 527.2973_203.7 C18557 Milbemectin M-H Unique NA 527.2973 203.7 3 527.3047_130.9 0 75753.3 0 0 0 0 0 0 119167.6 107508.4 0 113351.9 0 0 0 0 0 0 0 0 0 73466.6 0 0 0 0 0 0 66444.2 0 0 0 94455.8 0 0 0 0 0 122490.7 0 84210.1 0 49438.4 0 0 0 0 0 0 0 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13132648.6 9928996.6 7832404.6 7572413.3 8193483.9 8529227.6 9290903.7 5702801.5 5316456.6 7062477.4 10594799 5659693.9 10731302.6 6776472.8 12075166.5 5296765.8 9214776.1 10791020.4 7145809.9 12652459.7 9315544.6 8082480.3 4725075.9 7538125.8 11601824.4 7861738.4 12313429.1 11484274.1 10692270.3 8279099.9 13570595.5 0 7281094.6 9349264.1 9099467.1 8421487.7 11739916.6 10483219.4 10638873.8 14833900.8 11344263.4 11092913.7 11165494.3 11821781.9 10653738 9742992.3 6006882.3 5880588.1 10045639.8 7740923.9 9515700.2 8256839.2 8533896 10934971.8 9150187.1 12479132.8 6046599.1 6912646.7 8689897.2 12038132.8 6194355.9 9871438.2 7568672.6 9163021.6 6303682.2 4345521.5 8963669.3 10884596.5 10344229.7 5173552.2 7758429.9 13622198.1 8648139.3 12280743.1 7708134.8 7428881 9832542.4 4688694.4 8381209.1 10638691.1 15207693.9 4975234.7 8632475.7 7153683.7 12196925.2 9512565 8493795.9 10000581.6 10242761.6 12511366.4 12760975.4 13116595.9 12274576 12661862.6 10697360.5 10802663.1 8612221.2 6405994 10229227.8 9591253.3 6548981 9919004.1 8328720.3 5469626.2 9089380.7 8366065.7 8210972.4 12142324.9 12846472.4 6892761.4 8600408.7 5282662.6 8477242.6 9352610.2 6366448 7228854.5 10496494 10468060.9 5222325.8 9565015.1 8581226.6 13322505.6 10555669.3 6834073.7 5251421.8 7357571.4 9852388.4 10475545 0 6340345.6 8486071.3 9694789 7387090.1 8966382.6 15458792.5 13599904.8 6061397.9 11008045.7 10673692 14358609.8 10504343.9 527.3184_200.7 C06630;C09036 3-O-alpha-Mycarosylerythronolide B;3-alpha-L-Mycarosylerythronolide B;4-(45-Dihydroxy-46-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6712-trihydroxy-35791113-hexamethyl-oxacyclotetradecane-210-dione;(-)-Apparicine M-H2O-H;2M-H Multiple NA;NA 527.3184 200.7 4;4 527.3548_251.6 5896653.2 11740508.6 14570235.1 14891189.2 1884081.1 1838719.5 3216439.9 3069751.1 4242367.3 3047654 4839433.1 4460566.9 1670241.5 4138192.1 1541918 2770059 2215704.6 2117216.7 6031882.7 3827373.5 1832036.3 2989431.5 3001842.7 3173547.6 3526306.2 16071435.6 15256899.3 4154168.1 2815324.7 5249187 2532150.7 2950886.9 4370272.8 1994622.1 7591061.7 4279145.1 2548710 2453247.1 4608913.3 2096318.6 4067133.5 4484378.8 151158.2 1635091.6 2804931.1 2400446.9 3187481.4 4402110.1 13006996.9 12457830.3 14028388.8 13992122.1 14801401.8 15075684.6 4817934.8 5666151.2 3411290.6 3739490.2 2059264 2531090.5 3065754.7 4562267.7 2130163.2 4158718.7 3705487.5 3286589.7 6197094.3 1997627.4 1500188.6 1454042 3981885.4 2072862.5 3849440.1 1729402.2 14174682.5 14340585.5 2284469.1 3316790.1 2832743.4 1918606.2 3830272.4 2088624.7 6102892.5 1618670.9 3324647.4 6188725.8 1862805 6790834.9 2973276.6 791364.8 5881394.1 4996742.1 2242549.5 1908101.2 192123.4 3105612 430480.9 12148850.2 10435990.5 13467284.7 16913542.9 15477159.6 14964422.1 3563849.2 1827005.2 1930879.8 2818989.9 4173775.8 1500479.3 2737560.7 2713240.9 3665314 3218367.4 4137910.9 3773842 5277969.7 4480527.5 4402392.2 2753480.4 2634014.6 5507380.8 2808705.5 6403318.1 17435504.7 3189849.5 695901.3 4624977.5 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Glycochenodeoxycholate 7-sulfate M-H Unique InChIKey=GLYPHOJMMLQNJQ-GYPHWSFCSA-N 528.2625 38.4 3 528.2731_293.4 690594.4 111059.5 678126.5 515085.8 163853 759228.8 151551 368243.4 0 0 0 0 0 797183.4 511657.1 111893.2 399358.7 727865.6 0 76025.6 0 0 21758.1 0 0 104223.9 198821.2 0 0 0 0 467257.9 0 0 1458915.6 339048.9 0 0 134845.5 0 586050.4 178295 0 0 0 748360.9 436604.5 558671.7 414791 424147 0 0 0 215421.2 0 464974.6 0 0 0 798775.7 109945 0 336018.8 563914.1 41666.3 0 586122.3 473809.8 0 0 0 0 0 0 352497.4 348240.6 0 30176.5 0 377221.5 0 520660.5 839730.7 1499483.2 172558 773391.9 0 620042.9 1059954.1 0 926415.2 0 778267.4 198129.4 1252813.2 0 66604 135021.8 176343.4 179861 308553.6 508850.4 0 0 0 0 353971.9 292711.5 0 352612.8 215416 426867.7 0 0 0 281418.4 269443.8 0 0 0 0 0 223521.6 0 0 0 0 0 0 238444.3 181135.9 0 0 0 0 0 270176.1 0 0 0 223195.4 576907.1 0 236455.4 2197463.1 0 312607.4 296067.3 0 0 0 55925.7 0 0 0 0 0 0 0 0 0 0 0 308271.3 0 0 76348.3 0 0 0 0 0 0 0 305152.7 0 0 0 488813.3 0 0 642456.4 0 0 0 0 0 0 0 271284.3 0 1751058.5 284330.1 0 0 569115.3 345426.7 0 0 0 0 0 0 0 0 0 0 0 424781.8 0 0 0 0 0 0 0 605856.4 0 0 0 164511.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506287.6 0 0 0 0 0 0 0 0 0 528.2731_293.4 C08956 Helianthoside A M-2H Unique NA 528.2731 293.4 4 528.2735_200.4 310949.7 142510 729814.1 488671.8 334708.7 903563.9 78501.3 768732.2 0 0 0 0 0 271531.4 317532.4 312896.6 336919.8 0 0 0 0 0 0 0 0 24821.2 312018 0 0 0 0 19598 0 0 275051.7 366157.9 0 0 0 0 0 0 0 0 0 41143.5 0 0 0 0 0 270960.8 0 0 0 60268.3 0 0 245560.7 222615.4 126456.4 0 39543 0 47034.7 0 0 118546 0 0 0 0 0 0 202517.7 134097.4 0 69509.6 61665.1 135779 0 88099.3 0 1280607.9 47909.3 64957.9 0 174656.6 361481.7 0 277852.8 0 117023.3 38419.9 126692.1 0 44340.6 159197.9 184666.2 0 0 0 0 0 0 0 155734.4 168575.2 0 94767.1 42213.3 60716.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284494.8 104885.2 0 50007.6 99124.9 0 0 0 907351.8 0 57165.2 0 0 0 189059.2 0 0 101467.8 142992.5 0 79260.1 203229.4 0 71500 42536 115947.5 0 0 142811.2 0 0 0 43100.1 0 0 0 0 49691.6 0 118309.3 774768.5 0 0 0 0 0 0 0 112053.3 86893 0 0 0 0 0 84346.7 0 0 0 87754.2 0 0 0 32868.4 0 88780.1 1272653.1 0 0 0 108827.3 273310.3 55414.9 0 102447.7 115464.1 0 0 0 0 63515.5 0 65760.5 0 0 0 0 0 0 0 104115.6 0 71668.5 0 1242983.7 0 0 96678.4 0 0 0 0 0 0 0 0 0 0 0 0 0 63540.8 0 0 0 142759.3 0 74515.8 178359.4 0 0 528.2735_200.4 C08956 Helianthoside A M-2H Unique NA 528.2735 200.4 4 528.2913_195.5 3637820.2 2557148.2 2620328.5 2694528.7 3085447 1849800.9 2482527.4 3555197.3 1885743.2 1679087.7 2428757.5 2088417.5 2315662.5 2812597.2 2190653.7 2927869.9 2729169.3 2960646.6 2082154.8 3659774.2 1467426.4 1866590.5 2375682.1 2358747.7 3133685.1 2692897.5 2944584.7 1567823.1 1663620.2 2248570 1933494.1 3890117.9 2318750.7 1300790.1 4984120.4 2316314.7 2511068.6 2781261 2582222.8 2565274.6 1240551.8 1967800.1 1531169 2408409.3 1549785.4 1864988.6 2645871.7 1815448.6 1876184.2 1860348.9 2259047.1 2623233.8 2697542.5 3333927.8 2457664.6 3867248.8 1714195.8 1916133.1 2077239.1 1830927.3 3451281 3469379.6 3725553.7 2694026.8 3399437.9 2090315.9 2360904.7 1652625.9 2033630.5 1566970.5 2320853.9 3054918.7 1279409 1564208.3 2671043 2836531.2 2197419.8 1261440.3 3208241.7 1772917.4 1745443.1 1665199.2 2405691.3 1857052.5 1899305.4 2610135.2 1475134.9 2409212.7 2047146.9 1225248.5 3782409.8 1738967.9 2732094.9 1409488.9 2167614 2885483 3056406 2499165 2172234.1 2669108.8 2417500 2195495.2 0 1553625.1 2610543.3 2606916.9 2479887.6 2642492.2 3070609.7 3209808.2 1561700.7 2344752.2 2062505.3 1190119.4 2318484 1230436.1 2440550.1 1657386.9 2664369.2 1408535.1 3228325 2207045 2506644.1 2263544.8 1591005.4 4617839.1 2547591.3 2179820.3 1849972.8 2761919.7 1938934.5 2105250.3 2612227.5 2674240 1586507.1 1975746.3 2555536.8 0 1225037.6 3696740.4 2272028.4 2048328.8 2555635.3 2018687.6 2575236.4 3963309.1 3109904.4 2936016.5 2430367.6 2405234.5 2713853.4 2011098 1562293.1 1323416.3 3409975 2009339 2564829.8 2862114 1871117.7 4025869.7 2446257.8 2881486.3 2598487.4 1829856.2 2477071.7 3387166.6 1323563.3 2215065.1 1871403.3 2233412.9 1940107.5 1114070.8 2302230.9 3000949.8 2254957.4 1757533.2 3097504.3 3889321.6 2028556.1 2484473.6 1884195.3 1806012.2 2728173.8 1226187.5 2198519.8 2025775.7 3476390.6 1118316.1 2080919.1 2192111.4 2174556.1 1754240.7 2178993.2 2806081.7 2892284.8 2604265.5 3281042.3 3724558 2053564.6 2849349.3 2726798.3 2658805.8 2324391.9 2249468.6 2229685.5 2891741.4 2134556.3 2277014.9 2097611.8 1444008.9 1854813.7 1580827.7 1931708.5 3261182.8 3350688.7 1747479.7 2082716.3 1623792.6 1980251.6 1938830.9 2116895.4 2116984.9 2483424.5 2674219.4 1498123.8 3373618.5 2082948.3 3151372.2 2019574.9 1361204 1678953 1656904.2 2651798.7 1692091.9 0 1704315 2090948.3 4460474.5 1848640.4 1631866.7 3794805.8 3587346.8 2192645.1 2715911.4 2342860.6 2697479.3 3664776.8 528.2913_195.5 C12065 Tiamulin M+Cl Unique NA 528.2913 195.5 4 528.3097_208.7 5007068.6 3960004.8 5707369.7 3189084.7 3200339.4 2752167 2947767 5720602.6 4017817.8 5364261.4 3578800.7 4192114.1 3623017.5 4560799 3130113.6 3760730.1 4446229.2 3956353.4 5690630.4 4520242.1 3326601.4 3460613.7 2964826.5 5307353.5 4898898 6339108.8 4776495.2 5144501.2 2087713.9 3039332.2 4333374.9 7492482.2 3503349.7 2858834.7 9674045.3 4178002.4 4455471.2 4491066.1 3734937.5 4815308.1 3178776.2 3708331.9 3888040.3 3606963.4 4174418 3687407.7 5307178.4 3384337.6 4836522.8 5318595.2 4430001.8 3765742.2 6112471.6 5517548.1 5422786.6 4377730.2 5734927.9 5782686.7 2085954.8 2911994.8 5274391.7 6442201.3 4329221.8 5458083.4 6568331.1 5187319.3 4784040.6 2975443.3 1784257.4 2905046.4 5367653.1 3397284.7 2835760.8 2069605.2 4548942.3 5284495.6 2773757.6 2891683.6 4718515.6 3154437.5 5347441.6 3442251.2 5655078.7 3131788.7 4702099.2 4430918.7 4916570.8 4577222.2 3342596.1 1961852 5375225.1 4763050.2 4383746.1 2155255.7 3488184 5135020.3 3857135.4 5288947.6 5040940.6 3726940.2 3258996.9 4980884 6216991 2473021 4265292 4194419.3 3457916.3 4617374.8 3035322.9 5101191.8 2526461.5 6386863.2 3337178.7 3766674.5 4478409.5 4528169.9 3368909.1 3333215.9 4953936.9 3100799.1 5578806.8 3543665.2 4748006.8 6021177.2 2077165.2 5576821.6 5586305.6 3501184.1 3889544.2 4496565.7 2633142.3 4247481.4 3554313.3 6765446 2282279.3 4423410.9 4015348.2 0 3370738.6 4425482.3 5298725.3 5608498.7 6500936.9 3370895.1 5831199.2 4065793.7 5620465.8 5425617.7 2348350.9 3405884.7 4736933.5 4780715.9 2011015.2 3626997.7 2994737.7 5477567.5 3133263.8 5197823.2 4374906.7 4343433.2 3645480.3 3232164.7 3850169.1 2904461.8 6407530.4 6714871.4 2548350.1 3773350.8 4166687.5 3468250.1 3116110.4 2296768.3 3939721.8 5716371.8 5279323.8 6044569.7 3782312.1 4835949.4 5015770.8 3614965.4 3642755.4 4922094.1 3786953.1 5496277 3178756.9 4402086.2 7846124.2 2989030.9 4587306.5 5114917.8 3275472.8 3892530.5 3108015.2 3053753.5 6596126.1 4178438.7 6633273.3 6408765.6 3966446.9 3983447 5792272.3 5617311.6 4097570.9 4866372.3 3087974.3 4532500.5 3178238.3 3016795.1 4539519.8 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0 0 0 0 0 529.1457_220.3 C09783;C10681;C12250 Harpagoside;Furofoline I;Anhydrolycorinone M+Cl;2M-H;2M-H Multiple NA;InChIKey=ZFFUGPKCSIVPEI-UHFFFAOYSA-N;NA 529.1457 220.3 4;4;4 529.2056_63.9 0 0 122878.1 148953.4 133140.9 168712.5 0 0 0 0 0 307202 223178.3 0 0 0 0 0 486168 84710.6 0 0 183870.2 0 97214.6 0 0 315677.9 0 0 0 0 570659.6 0 0 0 0 0 0 139259.9 0 259847.5 0 0 0 556837 0 107072.5 0 0 0 101832.6 112577.3 120236.5 249435.7 0 0 0 0 841220.8 0 0 133822 0 0 0 0 0 0 0 0 0 436094.2 292858.3 140828.8 122341.2 0 478273 0 0 0 0 0 0 0 0 0 0 724879.7 0 400457.5 0 0 0 98307.4 0 104196.2 0 98563.1 0 75978.6 104786.8 60691.6 82567 0 0 0 27903.2 0 563995.4 0 0 0 0 0 0 58899.6 0 0 0 0 155297.7 0 0 0 232322.3 0 0 0 208834 0 0 667517.3 0 0 0 0 0 0 0 0 0 0 441932.7 0 503892.9 527662.8 238422.2 169262.5 0 0 0 0 56475.9 0 120506.5 0 0 0 0 347710.7 0 0 301513.4 0 0 0 0 0 0 199983.3 0 395072.8 0 0 0 453172.6 0 0 0 175647.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589604.3 0 0 611891.2 0 0 0 341556.9 0 0 0 0 0 123010.3 0 0 0 0 0 0 155818.5 106532.8 0 0 0 0 0 86121.6 118852.7 139747 0 0 0 0 0 0 0 0 168743.2 0 0 0 0 0 0 529.2056_63.9 C17816 Gomisin D M-H Unique NA 529.2056 63.9 3 529.2674_38.4 1057210.4 1151710.9 845328.1 1406050.1 1031360.4 1217781 948325.5 288809.2 985041.6 635234.9 1976907.1 713257.9 699889.4 696932.6 683044.8 507841 1267260.2 747549.3 4314016.1 726904.6 642414.1 1013728.8 803462.3 1658702.7 613783.4 1207268.5 746919.7 2835803.2 1285703.8 1922599.8 1216527.6 317790.9 393842.4 992807.3 625472.2 487068.3 1367860.9 522099.1 610091.8 744524.5 454832.2 436615.1 621808.2 513664 734932.1 1289798.2 346720.1 585123.4 1131759.4 794113.7 514531.8 710381.8 1325106.4 2170611.5 1747376.7 519238 913268.8 947526.2 777147.1 1031620.2 478541.1 1801277.8 495797.8 1649166.3 401074 3412425.6 805099.3 913936.8 859857.3 1274750 987075.7 373439.9 1645247.5 939263.2 629100.2 893608.8 410405.3 1862546.9 590729.2 871454.1 630806.8 1815581.1 594799.1 437383.1 128249 780211.8 216688.3 486107.4 1409297.9 609260.2 1009367.1 869283.2 1027669.8 560675.3 713045.8 611517.1 103909.5 548597.1 556328.4 2721024.2 863284.3 598349 1559208.1 438763.9 331629.1 575825.2 782922.3 559115.4 297693.3 787878.8 474218 2337860 293426.5 343481.5 335490.7 890237 529698.8 687808.2 577826.3 921060.1 2128315.6 428742.7 117963.3 1253530.6 880567.2 1253476.4 564107 75737 472628.6 709885.5 639594.5 1587931 572369.6 2200045.1 654649.5 2230172.5 2726694.8 454089 596309 657245.2 1385719.5 805406.6 1905165.7 668381.8 1979365.9 1465503.5 1549640.8 1412142 1747928.4 873043.8 876648.9 533991.7 3571144 992480.8 1113758.5 2280984.3 370260.2 2133376.9 1831908.3 499941.9 231932.3 472094.8 800240.3 424393.6 1366577.8 426512.5 214488.4 805605.8 816615.8 525020.9 675145.4 587265.4 706221.3 1960195.2 632584.4 1070924.7 841391 910528.5 451624.4 869408 1707718.5 142305 904515.2 915177.3 959662.6 629993 533329.2 404943.8 551230.8 1086046.6 855218.5 534359 2779394.3 1090002.2 775220.8 953945.2 1551332.6 914717.5 994920.5 355007.8 1747147.9 1071325 739733.3 676860.1 437583.1 693479.4 413382.9 0 306587 884702.1 1557983.1 1464839.4 1501928.6 467052.9 526832.2 222234.4 609993.5 2107267.2 667759.4 451090 847521 841466 1689214.5 1375118.9 1579975.6 843018.7 535398.9 1017073.2 2303095.7 2324569.4 2502699.9 315216.7 778435.5 463453.4 296978.3 266197.5 1325896.9 994063.4 1655200.1 209519.4 226723.7 543864.5 1697363.1 938220.9 717347.4 1285526.8 1555704.9 529.2674_38.4 C09990 Thiobinupharidine M+Cl Unique NA 529.2674 38.4 4 529.2677_228.2 3008715 860977.9 580969.2 1313376.2 1899324.5 2958916.4 55963 315599.4 1393279.2 476687.3 294757.1 1438347.8 3722062.1 2752223.4 2076003.6 1963871.6 1953974.7 2017227.9 68044.6 268718 1835.3 872913.9 689611.3 1415619.8 2716489.6 2298098.5 155792.7 1205393.7 2108629.3 1547742.2 841540.4 504887 2307451.7 1654787.2 2352480 3816764.5 1191895.2 2324928.7 840880 2245985.8 1555038.7 1196447.7 684404.8 1851408 954581.6 729058.4 968807.7 1301600.7 234846.6 75551.8 146563.9 251121.6 651237.7 799363.9 794109.9 887967.6 781328.5 650197.5 2348343.9 2542633.4 216431.3 575126.2 1365849.1 977412.2 243035.4 1435793.5 494319.5 633189 623709 1061706.7 3376750.6 543879.2 3435367.3 1061520.2 129571.9 295312.8 2582067.8 3276173 1036634 613500.7 548182.7 1637054.8 1444964.4 5878603.8 1966350.2 1544391.3 1526772.8 1683989.1 1843858.3 1722802 1641388 1984646.4 1915222.4 2959092.4 2002263.8 188526.4 996146.2 632068 794806.8 296680.8 584616.9 517983.6 624953.3 1276825.1 487915.8 1946375 553367.3 1364133 1016517.1 1440361.5 552629.5 689916.7 1359810.5 1183881.3 985922 1722324.4 1027698.9 2463870.7 1083030.3 1282717.6 1361781.9 1210508.9 1230149.7 667617 910509.6 924608.6 5428327 613773.9 902173.3 3220423.3 1355984.1 516060.1 1720079.5 1080824.4 1234452.6 1641552.2 1309707.5 5245909.5 2147419.5 751815.1 865568.3 921813.3 1146075.8 2266300 1198936.2 873921.3 578740.1 634569.6 414035.1 265379.4 287249 1106831.6 28493.5 2169126.4 5631105.5 3290085.8 1933201.4 1244161.1 1024381.1 646528.6 1227854.7 2268351.6 2938701.1 853501.3 946125 4887105.2 791920.5 1032386.8 1500026.2 706867 1378094.6 1062328.8 1668291.3 406602.2 642786.7 724219.7 2435806.7 1339622.1 552581 500476.7 988693.4 2872671.5 642350.9 1744686.1 476125.2 1227993.8 827196.2 94919.3 1735359.8 1928793.8 2258346.7 1290973.8 244872.4 433150.4 22348.2 2154186.7 214305.3 4411538.1 909263.6 823312.2 1439924.3 1835170.5 1010988.6 1220820.5 1101500.4 1465965.3 2327511 997931.6 1824632.5 2052903.7 967300.2 1103499.7 860957.9 842695.2 1823944.7 1824709.2 1347998.5 2196360.7 1853500 677571.9 490530.7 1365719.9 720425 1137739.5 741375.7 1603580.8 1330811.6 1786793.9 1023043.4 1006731.5 982329.4 466602.9 1428630 584146.6 8769767.9 1261300.2 3050498.1 830971.9 955789.3 1105742.1 1674584.8 704574 1355134.8 821824.6 360421.3 526578.2 978435.8 529.2677_228.2 C09990 Thiobinupharidine M+Cl Unique NA 529.2677 228.2 4 529.2898_196.9 712415.6 0 400570.4 618836.5 292948.8 279237.3 0 672423.5 300844.3 172727.2 0 0 0 266149 497289.7 0 0 0 0 0 0 0 351143.5 0 210869.3 470124.4 486513.7 0 0 0 0 947314.6 0 0 0 0 319840.1 0 718429 0 352084.5 0 0 0 0 0 352864.9 0 257101.1 0 0 438070.2 407297 447639.8 778566.6 0 292889 0 0 0 776760.6 0 235086.3 634468.9 412142.8 0 226413.4 0 0 0 0 343636 0 0 303748.4 521044.2 0 151749.4 348328.8 0 0 0 0 0 0 0 0 0 0 0 0 136593.2 0 0 0 0 412852.9 0 0 797104.9 0 0 288524 0 452250.1 291012.1 0 423019.9 516251.7 421846.1 0 0 0 0 0 0 0 0 0 0 0 0 0 455382.7 0 0 0 0 0 0 0 0 876187.3 0 0 216022.8 0 0 0 356916.5 0 0 0 0 0 325092.8 0 496658.8 456646.3 0 0 0 0 0 0 0 0 0 0 0 230245.7 0 443308.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386552 0 0 0 0 0 0 0 0 0 0 0 0 486239.1 218905 0 0 0 0 0 0 0 0 0 0 0 0 314485 0 146828 0 0 0 0 0 0 0 778212 0 0 0 0 0 0 0 0 0 529.2898_196.9 C14526 Esprocarb 2M-H Unique NA 529.2898 196.9 4 529.313_208.9 1954601.3 2063494.1 2046593 3172992 1884731.5 1457708.4 0 2456446.7 639698.9 1676437.5 0 2075340 1965091.9 2779151.1 1189857 1076953.4 1802363.9 0 1203105.4 1889362.5 0 0 682223.9 1753256.9 1546420 2856041.3 2952819.6 1581022.3 0 0 1613587.7 2286554.7 863903.1 0 2147213.7 1045440.2 1785596.5 1154143.9 847787.9 0 0 0 0 0 1099059.7 1259828.5 2101368 1292409.8 1756992.4 1278625 1124838.8 2197557.4 2407693.5 2154117 1914344.2 0 2530176 0 0 807239.5 2122369.6 1378002.3 1171330.7 2212492 2402114.6 0 1241633.8 0 0 0 0 1160945.6 0 0 2254692.2 1680966 0 715853.1 1203876.4 0 0 1196760.4 0 688441.9 1678032.5 0 0 1497876.5 0 0 1687661.2 915648 2501384.9 0 580420.8 2824273.2 1115318 1286206.9 1750873.6 1635331.3 593372.4 1941704.3 1578817 0 2023386.3 1288917.8 889873.6 1782420 770029.8 2201680.5 1391156.9 2940690.4 1235105.8 560076.4 1076838.2 0 1088740.6 0 2197348.8 1552433.3 2320808.2 0 1134763.1 2240772.5 0 0 2193972.1 809922.3 1074310.7 2205119.6 1197344.9 0 1819723.7 3031396.5 847443.8 1484550 1352504.3 0 1724114.1 1264987.5 2063672.6 1924503.3 2370935.1 0 2060969.2 1531033.1 1844239.1 2043311.8 1446141.1 0 1823992.7 1119343.6 0 2060943.5 0 1499009.9 0 1716223.9 1672224.7 1545252.6 1866688.8 1004898 1548977.7 795515.3 1915096.4 3375144.5 0 1465348.3 1540577.9 1070452.7 714450.7 476901.9 1677866.6 1450533.8 1632573.5 2159960.7 1921683 1468632.9 2226285.9 1587545.8 530855.5 1659284.3 1166056.4 0 1232509 1724706.4 2236185.1 0 2176121.2 1644587.4 806136.2 1397658.2 0 0 2779200.9 1779591.5 2441225.6 2598856.5 1681175.7 0 2061281.7 1844021.9 1797238.9 0 0 1637434.6 0 0 1813797 1450569.6 741403.5 1351651.5 0 2177671.2 1112148.8 0 1855427.1 976818.1 0 0 1011156.5 1445319.6 1680740.1 2319784.7 903770.9 1744371.2 753330.9 1080625.5 1470182.6 1370264.6 0 1578861.2 0 0 0 0 710670.7 2329244.2 599694.1 0 2607899.9 2531563.3 2283028.4 2133446.6 2842473.9 1741704.4 1946034.6 529.313_208.9 C07570;C09083;C19315;C19902 Mirtazapine;Brevicolline;Acridine orange;36-Bis(dimethylamino)acridine;Contignasterol 2M-H;2M-H;2M-H;M+Na-2H Multiple InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N;NA;NA;NA 529.313 208.9 4;4;4;4 529.423_232.1 1069950.9 0 54209.4 106669.7 2080571.7 449442.5 0 0 501555.8 7167521.8 1714026.4 313660.3 2401918.3 327978.7 848806.1 1939565.5 2754589.3 5470580 2193320.4 9571136.5 15630861.8 1466662.3 27758.2 619871.4 2785386 1563589.4 932000.8 1221772.1 1777115.4 2998759.1 3238051 996852.2 5918701.5 5079329.4 821569.5 1502077.5 3164409.7 2475585.7 0 2538464.6 0 675203.8 7646374.7 4007258.6 2026131.3 81616.7 5497630.3 5549.3 1178535.2 1240387 443510.9 449237.5 2524845.4 1693612.1 0 1466585.4 6831768.2 5427573.4 1345272 2123808 1720951.1 2936383.3 0 0 967969.7 8213157.5 0 437100.2 4851463 10067442.1 2867356.9 8933910.3 140826.6 4787390.8 1525503.9 862063.3 0 0 3132869 6763318.4 1198460.4 1236862.8 2302866 147488.3 735564.4 0 1674152.3 0 3227331.1 2293058.3 0 1447826.7 1771344.1 906164.6 990644.1 819654.5 10377007.9 1002690.8 1706015.5 0 171619.4 505989.1 1026189.5 36941.5 13441886.6 1885984.9 2763764.9 3030137.6 9471875 7256019.8 42929.7 336476.2 1667136.9 725337.3 8579136.8 253448 4284368.4 796849.4 2616603.8 2100168.7 0 2843925.2 1689713 587522 5531216.5 4855358.9 1327037.3 651715 1190782.6 1778823.1 0 7585839.6 3202164.8 1509058.3 548508.3 533827.5 1014978.1 0 818734.3 2651314.3 1345.2 1394639.9 0 0 260114.9 3296540.6 238625.8 197714.8 59929.6 307426.2 785666 469122.1 204572.2 779457.6 5100379 267049.9 4984917.5 1496125.4 1724512.3 3593991.5 374129.9 128660.6 2995437.6 7742555.6 637717.3 5763083.2 7864509.8 8670517.4 1949267.9 1355880.6 3417576 76657.3 706333.4 463465.6 660008.1 70754.7 10031289.6 612320.6 7319188.1 586053.4 1559438.3 163806.1 921795.5 2142709.7 4114427.3 1303477.7 168047.7 101958.5 75674.5 2870355.9 0 524121.9 879952.2 4268410.1 4148639.8 70265.3 2035533.5 796985.4 236788.9 398418.3 715162.9 704416.7 2761956.8 4441421.8 381942.6 547356.2 4723085.2 518402.3 422103.7 6477539 539471.8 854469.1 1450736.7 505736.4 3417487.1 1897029.1 8184125.9 1871405.6 968328.1 2544035.2 7936581.8 3862410.8 724108.3 673763.7 5495895.1 1210179.3 908941.8 419843.1 6850421.9 267091.6 4803407.4 548987.4 672477.4 2729397.7 0 2615505.1 0 1048232 5065028.1 2869148.9 0 3026330 499268.7 409273.6 824285.5 287540 429186.2 529.423_232.1 C20475 Sporulenol;(1R2R4aS4bR6aS10aS10bR12aS)-24b7710a12a-Hexamethyl-1-(3R)-3-(4-methylcyclohexa-14-dien-1-yl)butyloctadecahydrochrysen-2-ol M+Cl Unique NA 529.423 232.1 4 529.4247_297.1 897704.9 408634.5 622977.1 459489.3 316248.3 1499139.4 1496613.6 739696.7 1805848.7 1114785.8 910666 657000.4 201174.4 404366.2 1559932.7 816676.2 615718.5 481942.1 1237665.3 681352.8 834499.7 816037.7 1417884.9 655962.9 731592.2 645488.7 612251.9 886613.1 1069131.2 779109.5 571048.7 800072.6 1629952.1 725206.1 750137.9 1645090.8 1258333.8 1092072.1 761658 781885.3 2259358.7 1547430.4 3225341.1 538551.5 1293165.6 2736992.3 1262610.2 841345 877180.7 1016163.3 901932 555507.8 668036.3 817781 754871.2 902991.7 948127.8 792650.1 984498.4 543229 241221 1001455.9 683110.2 679602.1 294341 1477259.2 2183236.5 815571.9 1013705.8 392902.5 948591.8 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21043.7 0 0 0 0 0 0 0 60520.1 15472 0 62561 0 0 0 0 0 0 0 13672.4 0 0 0 0 51184.9 0 121903.7 0 0 0 0 271449.1 10395.7 22547.3 64666.4 0 0 0 0 0 0 0 278915.4 19107.4 0 0 0 0 0 0 0 0 19409.7 0 23402.9 0 0 17407.7 0 0 0 0 0 24618.1 0 0 39756.4 0 0 0 0 0 0 0 31119.9 0 0 40706 49622.8 0 0 29851.2 35866.8 52728.5 43757.3 0 0 0 0 0 0 25451.1 0 0 0 0 0 0 45707.2 17182.1 0 33391.8 0 0 0 0 17001.3 0 13026.6 0 0 0 0 0 0 0 21130.5 248446.4 0 0 5674.9 0 0 0 0 0 148000.9 64813.9 0 0 32057.5 25004.6 45418.6 41966.2 34071.4 0 0 0 0 12919.1 0 0 0 17093.9 0 28263.3 155053.1 0 108070.6 0 0 14957.2 0 0 0 0 0 0 0 0 0 0 0 0 58714.1 0 0 0 0 0 20501.9 0 63842.6 0 0 0 0 0 0 0 0 533.215_102.2 C09969 Sarothralin M-H Unique NA 533.215 102.2 3 533.2301_103.3 1108610.2 982458.7 0 0 0 0 27841.7 0 0 0 1425783.5 0 0 0 0 1178710.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537818.6 0 0 0 0 0 0 0 0 0 0 0 0 0 110624.4 151534 205530.3 0 0 0 0 141119.4 163512.4 480177.2 0 177765.6 124615.7 121536.1 243160.6 0 0 0 401363.6 0 528409.3 0 0 160211 288639.9 0 233616.7 0 0 102811 102138.5 0 128452.7 162807.6 0 0 145020.9 102608.1 123408.2 0 114763.5 97715 0 0 0 0 0 0 0 0 54640 48316.1 0 0 0 0 0 45254.1 0 51170 2387096.5 39470.4 0 0 76368.2 0 0 42455.4 460629.7 36696.4 0 70468.8 0 42146.4 0 0 0 0 0 0 0 55039.5 34713.3 0 0 0 37853 0 58513.4 0 36778.2 0 0 0 112561.1 0 32344.5 0 0 0 78469 2253942 0 0 9412.4 0 20197.4 6539.6 0 0 0 0 0 0 0 0 0 5291.2 0 0 0 0 0 0 0 367007.8 9450.2 0 1066033.9 0 0 0 9278.9 5624.7 10636.5 0 0 5301.1 7216.5 26895.5 81742.9 11541 0 51715.1 0 0 0 0 0 45954.9 0 1493551.8 11908.2 0 45091.4 3167.1 1608439.2 0 0 0 377172.3 0 0 3831.3 0 470053.4 0 398307.6 0 29573 59974.3 103321.7 0 62639 3953.2 0 0 0 0 87182.7 4417.7 0 0 0 24233.7 46777.4 0 0 0 0 9249 21904.4 9651.1 108072.6 0 533.2301_103.3 - - - - - 533.2301 103.3 4 533.2369_42.4 253964.9 53425.1 161536.3 45731 250775.1 533812.2 444637.6 367248.7 1299431.9 676711.9 640372.7 1106112.1 506135.3 410639.7 175490.7 475590.8 469505.1 243701.5 326999.3 510002.2 277715.8 438550.6 421088.9 414390.3 145852.8 212742.7 50601 294659.9 525398.4 488455 340867.4 260883.9 406659.3 302236 675893 411750.6 354658.8 190138 521603.8 687917.2 1356018.8 1191385.1 107119.1 542714.5 800004.7 647974.1 419972.4 364069.2 58719.9 41195.5 124879.8 84781.6 98021.8 99800.9 517312.2 156934.5 569384.8 594363.9 500606.1 349542.3 504799.3 265839.9 141834.5 616761.3 277448.5 452952.9 762180.1 203410.4 342553.3 309438.1 309130.4 226896.8 687392.8 1347058.3 103438.4 92026.8 387352.3 702933.9 461173.4 184369.7 406815.4 170810.9 694732.6 0 643509.1 807005.5 184750.1 438077.1 325279.1 236203.5 1071499.5 385697.4 894181.4 1225694.5 0 341303.2 196430.1 0 90404.3 79079.9 4410.9 0 1554710.9 587472.1 427788.3 563831.7 280810.6 290421.8 212295.7 416038.9 367731.5 515625 453577.6 308060.9 529338.8 459399.9 686299 364534.3 446777.9 154371.3 553412.4 410948.8 417558.4 255462.5 467117.5 44057.7 414267 280874.3 299881 558981.1 1265788.5 414848.8 529541 185672.9 1354258.8 517379.8 425352.3 0 355011.6 325350.6 559653.5 510810.1 390686.4 434763.7 700285.2 138241.7 163873.9 0 42124.8 353540.5 169836.6 261761 538254.1 440553 362291.1 325685.9 383169.4 295629.9 292787.8 324882.6 421725.4 492657.1 1414858.1 0 484679.2 673893.9 0 908977.9 302019.4 560188.1 0 393107.4 324897.5 0 246280.6 495792.1 1285388.6 402654.9 534555.9 801693.1 14776.5 371353.8 1069950.2 349431.6 302138.9 408960.9 442212.4 655399.4 517216.9 284122.4 685869.3 157641.2 377317.8 281299.6 370574.2 737026.8 104949.4 0 261451.8 0 0 11791.8 507177.2 569563.4 619760.6 604922.6 729453.1 294424.9 400987.3 79714.9 1369063.6 1257186 642592.6 231900.5 189082.9 321019.3 252018.7 433849.8 457691.5 589557.8 409650.1 628060 2556.2 90055.5 255175.8 453569.2 689619.3 0 537526.7 827142.1 557012.6 691305.5 333062.4 645178.4 0 418889.6 796688.3 455511.4 422713.6 219281.9 348275.2 166153.4 234555.6 117184.2 0 298803.6 172267.7 533.2369_42.4 C01550 Agaritine 2M-H Unique NA 533.2369 42.4 4 533.237_100.5 627885 573327.9 577754.7 610889.2 813494.8 973421.8 560597.1 706248.2 4445297 1712338.8 2079708.8 3135319.2 812289.6 1051340.5 579557.8 660312.8 974586 1032522 1057246.1 814742.3 794530.2 927751.1 541188.9 1237582.4 436929.7 628534.7 626881.3 886817 934129.9 1758148.2 1271557.1 675408.8 611300.9 775413.7 1699872.1 572656 927828.1 443699 971562.7 884381.3 3171140 2607599.8 481115.9 704587.9 1640604.1 942797.7 656409.8 787493.6 527670.8 522720.6 585219.7 621154.8 636688 628435.6 1027094.4 302239.8 1912221.3 2116166.7 600416.8 1167095.5 942423.1 1018284.8 195668.9 1374420.1 1090941.2 498746.2 1924021.6 394457.4 693245.9 436808.7 1099490.9 432888.4 1354070.6 545143.4 651532.4 687826.5 454587 1346923.8 1392806.1 522709.9 1471978.3 520407.5 699678.5 0 1296150 1736939.7 1093280.5 734006.5 1244917 275488.6 4147707.1 1559448.2 3105263.6 562171.5 153051.4 1582977.1 402842 614267.6 559926.4 692681.9 311042 235536.1 287528.3 1575862.7 1056698.7 1118920.1 398695.3 873953.5 51703.8 1771527.3 788397 1014426.3 908506.2 1202661.4 1332417.6 1599277.8 2085853.2 947335.2 1111552.3 96196.2 1758022.8 972207.5 1374941.4 333931.1 831226 0 1900905.3 1138290.2 1079103.7 2035078.1 584411.2 2352052.3 2000794.5 1359443.3 574405 2209492.8 373607.5 0 96673.4 160196.3 1684532.7 1985452.7 1675528.2 1698725.9 1910378.1 0 136918.2 379735.3 240592.2 461200.3 503202.9 393866 2165062.4 1267939.3 593049.8 628000.8 600219.7 1738882.2 1461594.1 565533.9 1256482.7 1080859.4 825458.5 0 2250550.2 1941639.1 86681 3112395.2 13834.1 542939.2 0 867589.4 1552239.5 482160 341600.4 1157017.2 926633.3 664538.9 1133411.2 1499427.8 0 859175 3301955.3 965473.1 1320137.6 766299.1 1624114.8 1019539.5 1114963.6 638587.8 989476.6 628439.1 2728212.2 1456270.4 1190352.9 1431478.6 594115.1 479049.3 475998.6 515018.3 338786.4 294558.7 2012583.7 1001351.9 1288096.1 1481303.9 2307389.6 542274.7 665185.2 933736.1 1173610.7 1156658.5 1715545.4 362633.9 0 851102.8 680459.3 2620837 173124.6 996846.5 1372414.1 1824371.5 311610 325513.6 633895.6 1221969.5 1090571.4 0 773639.2 2066447.3 2821659.8 1972468.8 191314.4 756608.9 0 1028699.7 2152653.7 1525236.9 1685496 719672.9 232155.7 639942.5 1585758.6 535450.8 400953.8 567157.1 913298.5 533.237_100.5 C01550 Agaritine 2M-H Unique NA 533.237 100.5 4 533.2714_59.5 0 538296.7 129836.4 200937.9 0 0 152239.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76076.1 87558.4 0 0 118041.2 172043.4 62702.9 0 14343.8 0 0 0 0 0 0 0 0 334976.8 0 0 0 0 445160.7 0 0 0 0 105083.1 218198.4 749779.6 783707.5 129601.4 123088.5 0 0 0 0 0 0 0 0 0 11967.2 0 0 0 0 0 0 0 0 0 0 245231.4 147135.5 0 39937 0 0 0 0 0 0 0 48674.7 0 0 0 0 134003.1 0 76946.4 0 0 0 0 140688.1 161126.9 471152.1 574170.9 123171.6 123214.9 0 0 0 0 0 0 0 0 98639.4 0 369101.9 0 0 0 0 0 0 0 0 0 74897.3 0 0 0 0 0 0 0 0 0 167804.6 0 141175.3 0 0 0 0 0 0 0 0 0 0 248477.9 198331.5 598650.5 305297.4 150554.6 78935.3 961431.3 0 43477.5 54445.9 0 26284.8 0 0 0 0 0 0 0 0 0 0 247996.9 41786 0 0 0 61635.8 56738.9 0 0 0 0 0 0 0 0 0 122810.9 11045.7 0 0 0 101889 0 0 709259 0 0 0 161024.5 153788.9 307982.5 626359.7 162631.3 71401.4 0 0 0 0 0 0 254529.4 0 0 0 44278 0 0 0 0 0 0 0 0 0 112564.6 173536.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44528.7 75294.6 681727.2 0 533.2714_59.5 C08869;C17525 Helveticoside;Strophanthidin 3-O-beta-D-digitoxoside;Corotoxigenin-3-O-alpha-L-rhamnopyranoside M-H;M-H Multiple NA;NA 533.2714 59.5 3;3 533.2727_170.6 7295.8 11660 2926.6 1116.2 0 233440.9 140672.4 0 0 0 168126 0 295345.5 0 0 0 0 0 270292.1 0 0 258213.1 145511.8 0 0 32090.4 60599.9 24554.8 168216.8 29413 0 64001.5 0 0 0 79034.8 0 0 17054.8 330478.6 0 0 2461.8 104266.4 67985.9 268812.4 0 0 23822.6 37712.9 90851 107631.3 51511.1 165307.1 71907.6 467694.3 0 22015 0 17658.3 0 0 382583.3 30019.1 0 0 143709.7 0 0 0 190543.8 0 0 62997.4 51540 31807.6 0 108177.5 0 0 0 0 0 0 167397.9 49274.4 0 0 30292.2 0 109806.5 0 207074 67159.7 0 0 0 71459.4 52196.6 65493.6 104031.2 79653.1 84306.2 0 0 0 0 0 0 0 0 128393.3 0 284204.8 0 0 0 0 0 0 0 0 0 243594.2 0 0 69153.6 0 0 0 0 76215.4 0 97811.1 0 100842 0 0 0 0 3704.4 0 0 32623.8 0 0 65358.6 49166.5 172649.2 118236.6 106673.7 29717.8 120733.8 0 6382.2 18509.4 0 59873.3 0 0 106647.7 0 0 0 0 75384.1 0 0 155431.2 0 0 0 0 33359.2 56096.5 0 0 0 0 0 0 73952.2 40582.6 0 229790 34280.1 0 0 0 132188.4 0 88956.3 187982.2 0 0 0 217892.1 0 280249.9 37889.3 0 147923 0 0 27800 0 0 178877.7 0 0 0 0 107290.3 0 0 0 0 0 0 366074.4 0 0 26852.2 149725.8 0 34080.7 0 0 0 0 0 0 0 0 0 0 13550.8 80084.2 0 0 0 0 0 18844.4 32932.5 293613.9 84597.2 533.2727_170.6 C08869;C17525 Helveticoside;Strophanthidin 3-O-beta-D-digitoxoside;Corotoxigenin-3-O-alpha-L-rhamnopyranoside M-H;M-H Multiple NA;NA 533.2727 170.6 3;3 533.2929_44.1 1067494.7 75595.6 273475.9 0 208981.5 0 956036.1 292054.9 266119.1 0 0 169551.3 211203.6 0 0 260073.6 0 612172.4 1027662.8 0 0 1612343.9 1126768.6 0 0 0 0 0 0 0 0 0 0 447863.7 0 23107.8 0 14263.6 2762055 28795.7 94116.5 0 0 1915.9 0 135150.7 0 0 0 5015.9 686674.2 174945.2 0 0 0 9510.9 0 138335.4 71461.3 123915.4 436992.2 1044916.4 55915.6 0 0 1948050.7 0 304466.9 68863.3 589762.1 0 0 433311.7 0 0 0 1440123.3 697323.9 0 0 0 716583.6 0 173187.9 0 52018.4 0 444033.8 37765.9 180853 1096042.9 0 228518.2 376072.6 0 0 0 0 0 424450.9 182911.3 241557.4 33717.7 0 308242.9 760565.2 0 0 47026.1 0 0 714173.4 0 0 0 126260.7 0 891673.2 686904.6 0 828104.6 0 0 0 0 0 184829.9 456226.9 705350.1 0 0 1079617.4 0 560241.1 0 923922 242828.2 244959 559497.7 1311441.8 0 0 264810.8 0 0 0 0 0 290049.7 0 0 0 8529369.2 0 177674.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196936.6 0 138138.9 0 52107.2 0 0 0 0 0 0 0 0 0 0 427267.7 0 0 0 0 0 0 0 7791295 0 0 0 0 0 0 619143.4 0 0 253695.3 452844.1 182980.9 0 780528.3 0 0 0 0 0 281870.2 182863.7 0 0 0 187582.1 0 0 0 0 234826.9 0 0 185010.4 0 0 777879.7 0 0 184909.3 369260.5 0 192901.9 0 308715.6 0 0 0 607817.4 0 506321.7 383384.7 0 576846.2 0 533.2929_44.1 - - - - - 533.2929 44.1 4 533.2944_295.9 801222.7 199997.1 146418.8 0 42380.7 222605.6 236258.4 115251.9 338145.8 356923.2 0 209213.3 163471.1 77014.9 0 217759.6 283395.7 153409.8 226708.4 332461.4 0 245091 66639.3 0 139466.2 170146.4 101520.5 0 526187.7 154385.5 0 108712.5 0 0 275641.7 192050.6 0 160310.1 498355.8 370357.3 106953.1 113170.2 207165.5 193658.7 156982.7 82625.5 181829.6 237384.9 0 102762.7 201313.2 99510.9 115190.9 273638.7 0 212680.7 257146.7 137640.6 194201.9 275389.4 549595.6 0 159539.5 0 0 0 0 203414 393996.2 153891 0 0 64197.9 166412.8 172137.8 84040.6 83794.6 692963.2 0 115140.8 0 62825.3 278181.8 0 0 186524.9 0 0 218347.8 172291.6 193703.7 302135.3 96084.2 276545.4 284188.4 0 0 228392.6 191987.7 118249.1 120353.7 106015 217435.3 259980.9 80994 0 132786.4 281827.1 225121.7 284078.9 115208.5 182794.6 0 118817.3 115830.1 141330.2 195004.4 392198.8 203949.3 0 155034.6 188485.9 114423 0 146718.4 0 149696 203346.8 784898.4 0 227825.2 193627.7 132164.8 114267.7 216059.2 181972.4 164683.2 189708.3 133762.4 492459.9 279536.2 175975.1 217596.3 167738.2 126122.7 290020.1 0 64619.7 73476.4 175575.3 0 94473.8 278375.6 183338.6 291252.8 181415.8 141525.5 184453.1 149395.9 135175.7 140122.6 110527.4 102126 125358.4 0 0 187891.1 158125.2 0 291231.8 142216.1 208722 261011.6 145174 223396.6 0 151545.6 0 0 53854.1 0 116266.4 0 0 188077.7 0 639598.1 176769.5 0 239556.6 216785.6 209672.3 538283.4 0 60248 0 727342.5 245946.5 362320.6 28089.9 0 0 68230.3 26398.7 175324.2 0 149549.5 200576.9 0 0 309353.8 0 226603.8 313560.3 0 0 0 334352.4 0 0 0 0 142362.9 120108.4 195483.6 183735.8 0 0 487686.9 497078.5 155190.4 140470.3 269776.5 269398 45764.4 419651.1 480166.2 39380.6 0 0 0 0 81694.6 189047.5 0 372242.1 0 533.2944_295.9 - - - - - 533.2944 295.9 4 533.2986_205.9 1154215.9 979808.8 854884.7 1263126.2 1340297.4 1171748.5 1218009.1 1032545.5 1253477.9 1252930.5 1510795.9 1535806.1 1295482.9 1353484.9 1520864.5 1656544.2 1358563.7 1751859.6 1306383.8 1596994.8 1705570.4 1385861 1376956.2 1682363.2 1293720.1 1335620.2 1152963.4 1622572.3 1184063.9 1819196 1920228 1512333.4 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206628.6 0 0 23375.2 202043.1 48274.7 695971.2 537373.9 556478.8 112364.7 53925.8 68540.6 177543.5 0 0 400919.4 96836 82517.4 194064.9 192732.6 0 0 0 0 316003.9 273239.3 0 63569.1 625176.9 321801 45192.9 29435.2 1097517.6 72926.2 1018996.9 54496.5 0 436956.5 49025.9 97222.8 85402.6 21783.5 573144.8 71497 0 0 78503.1 19203 78400.3 10139.6 0 163993.2 92471.2 115942.2 74557.1 79841.8 74006.7 159346.9 691440.9 0 66158 90567.9 61741.4 412724.5 846560.5 260232.8 49866.4 73548.5 268291.1 0 19560.9 0 0 0 0 216611.1 92395.8 184626.6 33777.6 88071.2 0 67604.8 721770.5 120344.9 0 99233.1 547322.9 402952.5 18123.8 0 0 27878.8 15069.9 81542.3 644221.5 0 0 541816.5 0 196558 287250.2 68228.7 17039.9 435631.3 213463.9 1352989.3 23193.7 0 49546.9 19257.6 380720.1 226086.6 136979.1 62905.6 137371.1 109967.6 0 47953.4 0 0 61005.5 7585.9 0 0 361020.7 0 487219.4 622355.8 10231.8 139694.7 627884.4 31030.4 7194.3 225399.9 506955.7 1033199.9 11504.1 133802.9 105243.4 468089.1 11618.7 356496.2 2205.5 169931.3 0 0 0 139805.4 0 0 156.6 237241.1 567233.2 168552.5 36783.8 22185.2 0 79048.5 446882.7 0 0 0 217488.2 623799.1 0 32206 0 20411.4 51999.6 535.236_139.2 - - - - - 535.236 139.2 4 535.255_41.7 126887 746393.6 0 0 64644.2 156421.2 122044 0 0 0 0 571697.1 124567.7 0 128416.3 408382.2 356736.5 0 243347.8 0 112985.4 0 0 326770.8 21360.3 0 0 177738.1 0 0 124334.4 0 0 174227.3 0 0 218606.7 0 130472.1 541005.4 0 238740.8 349101.7 0 0 160741.4 106758.7 0 0 0 42608.6 0 0 0 0 0 0 0 283698.1 181345.6 0 0 0 0 202948.9 163158.4 54647.8 27640.2 229701.3 921890.1 0 147271.1 152019.9 164500 0 0 310881 236954.1 139978.7 0 0 210340.5 186858 0 0 0 0 0 81077.5 406649.2 0 0 0 152157.7 0 172081.8 187024.9 0 0 0 0 0 0 181604.2 0 209598.8 0 193350.5 29691.8 595185.5 158551.7 184133.5 0 0 0 23019.4 0 442342.1 93675.5 0 0 0 0 0 183353.8 0 0 0 0 62772.1 0 281460.5 44518.2 554834.5 0 375966.8 173514.4 0 0 92137.8 293370.9 0 0 265038.2 293576.9 551442 50207 0 0 0 0 0 0 239830.9 304795.6 193046.2 0 205549.4 149436.6 34437.5 139870.3 0 0 0 270759 0 0 0 0 33467.3 209577 351633.7 136996.9 0 0 345711.7 0 274350.1 155741.3 131301.5 0 0 0 263297.6 0 0 0 125327.8 250723.9 1006853.9 19393.3 164010.6 0 0 0 144160.1 0 0 0 0 0 0 0 0 155277.1 0 169641.7 0 109821.2 777674 129324.5 254448.6 189896 0 0 103839.5 91286.2 216890.7 0 165131.6 101325 0 0 0 986796.5 301755.4 279538.8 218333.9 0 122950.7 146739.7 0 0 0 0 0 98443 0 0 0 143645.4 0 150168.7 0 0 59719.8 173768.4 535.255_41.7 - - - - - 535.255 41.7 4 535.2703_163.8 0 0 0 0 261230.7 33580.2 30175.3 148546.2 126925.9 182481 0 49246.8 142612.7 8197.5 26691.7 33031.7 119231.3 218901.4 12679.7 62862.5 26585.3 164544.9 78818.2 0 98011.8 4489.2 60561.2 94442.9 256241.1 0 122028.8 46816.8 0 0 179401 68487 0 32762.8 125212.8 193477.4 115263.9 113882.5 26101.7 256976.4 321222.3 284647.9 272542.2 337808.8 0 3329.8 161993.9 120816.3 55115.4 135690.3 147824.5 231457.9 125100.8 161931.5 0 116365.1 173121.1 0 101173.5 234543.8 100993 118896.3 110891.2 54555.6 0 217423.7 50489.1 175888.9 0 5454.2 36429.4 54483.6 173494.7 42542.2 16499.8 119985.7 0 26168.7 105420.8 86086.4 138493.5 311085.6 90769.1 54375.6 131698.9 166101.2 230957.5 0 87074.1 119583 90949 431392.9 130081.6 38158.4 50113.5 229058 79246 0 42412.5 71870 35443.7 0 142826.8 71544.5 135706 177285.5 196468.8 21261.9 141189.1 280749.8 0 163951.2 0 0 21938.7 100120.7 8606.3 0 96455.6 0 276828.9 0 324021.7 129067.4 28542.1 202673.6 319273.3 708.1 95243.9 65083.7 0 0 13928.9 0 145415.7 68602.9 156047.4 112983.4 85584.7 60372.8 340944.6 114495.1 136087.2 95359.7 232505.2 122860.8 0 0 105201 0 0 38623.5 0 149626.9 0 88495.3 140492.2 140285.2 0 84566.1 0 153511.4 0 92715.8 0 71194 34143.9 33111.8 35092.2 128540.1 134285.5 0 0 261283.5 106033.6 0 0 26653.3 0 115832.5 32732.3 0 103436.8 25139.4 94784.2 159548.6 103400 0 417606.8 67870.8 0 31527 238417.1 246882 131314.2 65515.3 0 0 141531.6 0 115893.6 76891.6 103832.8 0 85877.8 72318 0 74499 95216 68068.5 80519.1 82255.4 99723.7 107312.1 45087.3 124755.8 73326.6 96409.2 49200.5 73265.5 0 92971.5 427871.7 101352.6 549917.5 82921 141685.2 89024.6 0 0 0 74044.4 58399.8 258782.6 94342.9 182839.8 0 88723.5 222053.8 76594 66296.3 67939 0 535.2703_163.8 C08800;C09916;C10006;C12148 Cucurbitacin I;Acrovestone;Integerressine;Stigmatellin A;Stigmatellin M+Na-2H;M-H2O-H;M-H2O-H;M+Na-2H Multiple NA;NA;NA;NA 535.2703 163.8 4;4;4;4 535.283_185.7 0 0 0 0 544647.5 99563.1 131294.3 75143.8 214662.5 462759.3 167805.6 82921.7 593185 141008.1 71959.3 280718.6 163832 530964 252259.7 121263.7 38333.1 87689.5 159408.3 87527.9 150595.6 0 0 126811.9 181577 55412.8 1084595.6 158321.3 44686.8 97488.2 333101.8 110334.9 310791.9 117092.3 131739.8 506984.5 771.8 146802.6 344868.4 9931.2 50709.8 150797 259191.1 67389 0 0 0 0 0 0 170146.6 73266 115454.6 0 80392.6 242833.2 157832.5 805966.6 124588 173381.4 176960.8 118933.3 89508.9 117524 68566.8 116922.2 398600.7 626267.7 51996.2 0 0 0 129588.9 49812.1 78102.6 139721.2 0 594320.9 81615.7 129719.3 385334.9 160550.4 209456.7 128408.7 196995.7 0 146005.7 756011.6 60721.3 103513.8 127921.1 83245.6 256775 0 0 0 0 0 0 27430.1 0 0 53311 735190 55370.7 10909.5 104382.3 0 53685.6 323302.3 82893.3 82786.4 0 0 946678.6 13402.4 168002.2 498717.1 95014.3 0 121943.1 0 368428.1 54300.5 653535.7 180601.7 257453.2 88759 214827.3 107929.6 335356.7 199855.7 194233.6 0 195606.6 51022.8 157536.1 161639.5 152106.4 370035 220493.4 66209.6 0 0 0 0 0 0 61993.7 255021.5 115594.5 172045.3 48765.5 139032.9 0 162421.8 16757.4 632848.9 0 57852.9 241455.8 216847.3 78164.5 654744.1 215020.7 85511.4 1837.1 46246.8 79400.9 0 0 108844.3 0 61373.8 23628.4 175227.2 340659.7 178876.5 564829.7 198463 155948.9 0 576635.2 113619.2 66688.4 191373.4 1055173.3 194933 85796.3 268134.8 334432.7 212100.6 0 314855.1 0 0 0 0 83620.8 342823.2 188624 107481.1 175628.1 0 46717.8 0 0 0 54430.3 0 61399.3 138242.6 61386.2 134859.6 102532.8 73789.5 782420.7 58592.4 0 0 0 140572.4 319553.6 111520.5 268904.3 165464.7 114786.5 0 128990 111789.2 0 140512.7 142358.4 267747.7 218145.4 381330.9 308039 89896.4 1129746.4 376778.4 0 0 0 535.283_185.7 C07620;C13625;C14392;C14498;C14650;C14738;C15168 Diethylstilbestrol;DES;4-Methyl-24-bis-(p-hydroxyphenyl)pent-1-ene;Equilin;17alpha-Dihydroequilenin;3-Hydroxyestra-135(10)6-tetraen-17-one;6-Dehydroestrone;Indanestrol;44-(2-Ethyl-1-butenylidene)diphenol;11-Bis(4-hydroxyphenyl)-2-ethyl-1-butene 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N;NA;NA;NA;NA;NA;NA 535.283 185.7 4;4;4;4;4;4;4 535.304_184.1 341832.7 0 103767.5 81479.4 72326 100788.5 169021.6 204592 165119.8 62762.7 186659 301395.7 137585.2 30488.1 172987.3 614994.1 128140.6 113550.7 43819.8 200721 40078.8 112080.8 162230.1 339063.4 110125.4 71589.2 23633.5 138352 106018 163720.7 115131.7 190570.9 144605.5 58347.5 156156.6 100195.8 156834.8 140454.1 132879.8 238898.8 159540.1 135680.2 185792.3 236920.6 66013.4 149819.5 3987.9 112730.7 40277.6 265847.8 112298.1 21898.6 50741.4 92903.7 88802.9 287726.1 69540.5 67957.7 204728.7 42548.3 118316.8 0 275280.2 100032 134725.3 195499.4 123451.7 90195.6 165849.2 186319.5 276281.5 134206.9 0 180437.3 150834.5 142887.4 76538.5 0 174328.5 98774.3 548491.7 140470 56497.9 90959.5 97393.6 162653 97611.3 75565.4 102255.5 0 185668.4 0 131908.4 63436.1 161623.5 261537.2 157660.4 399914.6 64374.2 34718.2 213867.7 37033.4 64532.5 85907.7 224321.1 0 193494.1 116172 226315.2 118742 187764.2 0 211276.3 572513.6 120230.6 269072.6 87697.1 319943.7 110305.5 154948.5 52929.1 0 106737.2 91562.8 153575.7 241992.5 74549.9 82448.7 0 81412.7 211384.6 167637.4 65014.8 187150.9 0 43693.5 135034 0 153376.7 255899.7 0 50442.2 261915.7 28899.7 55298.6 108700.2 98124.3 49047.3 67543.7 0 47233.3 116612.3 124012.8 66421.1 286009.2 137107.1 358587.9 134766.8 0 53578.5 47258.9 165683 112424.7 176191.8 384061 61203.2 128909.6 262898.6 0 84087.9 159256.9 93406.9 0 152023.5 386610.6 205227.9 0 109787.9 187032.1 0 60014.7 18746.7 248802.3 96533.6 207497.8 0 144532.9 0 203561.6 73398.2 147735.4 0 315393.3 0 85572.9 12489.2 54438.2 62836.3 32244.8 0 57944.5 88342.8 150087.1 0 153274.6 97650.5 105972.4 177468.3 194039.4 0 525022.5 429625.6 85338.3 226408.7 168033.7 57899.8 157470.5 64588 79285.7 139034 73167 130827.9 70612.5 75700.3 0 125955.3 0 118422.5 0 105459.7 142868.3 0 0 168918 0 0 51468.3 0 0 0 0 185215.6 0 55580.8 0 210752.5 0 535.304_184.1 C09993;C10003;C11961;C18427;C18792;C19266 Adouetine X;Frangulanine;68a-Seco-68a-deoxy-5-oxoavermectin 1b aglycone;Daimuron;Methyldymron;44-Bis(dimethylamino)benzophenone;Michlers ketone M+Cl;M+Cl;M-H2O-H;2M-H;2M-H;2M-H Multiple InChIKey=OMVRKRVDDRUXPW-PFONDFGANA-N;InChIKey=ULQXKOIGVXLOOC-PFONDFGANA-N;NA;NA;NA;NA 535.304 184.1 4;4;4;4;4;4 535.3999_217.5 585762.9 0 309052.7 148843.9 51256.6 8735973.3 6289461.8 2216821.6 3430494.2 4312497.9 1236691.4 4392147.7 0 169889.7 2426958.3 0 659448.8 675360.4 2336350.8 590674 1804514.5 5301599.4 5692447.8 470033.9 2415219.9 637289 200400.6 2124543.1 5759339.8 1310787.7 741608.1 4187039.8 4556946.6 868338 898567.7 2874992.5 715030.6 563712.1 2264880 0 1270171.7 4835007.2 2612109.7 8628.6 3775685.8 9470562.5 966611.9 1406733.2 246701.6 146840.9 0 647969.7 778168 698737.1 1397675.8 990773.5 0 0 2579122.9 2085959.3 1386767.7 1493746.8 607175.8 1183649.5 415870 1982107.4 11000029.4 1635142 3524405.6 510458.4 1012328.4 2402837.6 3549602.6 338436.4 557827.6 806800.8 354946.6 5292521.1 3475968.6 3615519.3 1312339.9 3237390.9 776035.6 1640978.6 6431714.1 8637254 6588926.5 356872.7 1990288 0 899850.6 938623.1 328268.3 0 1898463 1492921.8 6723677.3 480769.9 357280.9 277501.9 184936.5 417201.9 284096.5 1941293.8 2226572.9 1509244.5 615310.4 412200.9 2318961.5 3380911.9 1333011.9 1617120.1 2663437.1 868577.6 1406261.2 875645.1 5167200.2 1105918 793561.5 7492187.4 383425 2105868.1 0 322810.8 1585904.5 0 3518794.9 1820390.8 732521.2 1203850.6 287902.2 7411013 859158.9 2170246.8 442282.9 5078026.1 420653.1 0 5337565.4 1308845.8 6001916.7 1221793.2 705431.4 381153.4 8958522.4 1277737.9 1136878.3 1692170.5 0 0 1029873.3 0 4027823.6 0 11580351.6 461301 0 1467277.7 664183.9 0 690172.9 3232923 0 3431134.9 0 1711486.9 4959075 0 2483356 0 1339182.7 497437.1 570209.5 823418.7 0 0 0 548276 0 1153377 2219808.4 584457.9 878166.4 0 0 0 911617.6 590721.6 0 0 3687742.4 0 5473649.2 623224.3 2398513.7 1419687.9 0 0 0 0 0 0 1848962.8 7882709.3 2817679.6 0 2296496.5 0 2938752.7 0 4256150.8 0 4608246.9 312823.4 1700727.9 0 4028593.5 0 0 3619118.4 2482572.2 2167682.1 37978.2 78912.3 7346585.4 0 0 213968.8 0 0 0 0 0 0 0 0 1678367.7 401608.5 0 0 0 0 813774.9 0 0 0 0 535.3999_217.5 - - - - - 535.3999 217.5 4 535.4699_255 0 2120314.9 3595931.3 3348941.6 3246712.9 2043227.3 0 2703182.2 3536149 16426942.7 5535113.7 3041742.3 3428398.4 1801855.2 2674049.2 2925871 3874028.5 4919238.9 5659587.9 10932238 22367794.3 3197177.7 0 2844476.5 4786881.6 4960035.2 3260498.6 4579214.8 4827620.7 5942810 5535286.5 4492752.5 11071946.8 8112399.6 2721742 4330997.6 6165205 5100718.9 0 7581739.3 0 4532643.1 10554262.2 5210010.6 7484851.7 0 4984906.5 0 3375784.6 2530079.5 2326189.3 3041166 4640152.8 4901119.4 0 0 13703953 9670054.9 0 0 3805790.9 7246078.8 0 0 2547474.1 6315123.3 0 0 4031912.8 8047286.6 4555913.3 5834638.3 0 4223036.7 2588239.5 3629271.3 0 0 5891045.1 7288995 4213094.1 0 4231668.5 0 0 0 0 0 6134127.6 3558659.2 0 0 2192817.8 0 3928549.6 0 7884182.2 2024495 3127777.3 0 0 701702.6 855897.8 0 12475315.4 2932618.9 3603964 1452521.6 12187671.9 8694235.6 481854.8 1617518.8 3183563.8 1747887.3 16470308.3 0 6304659.6 4112085.3 3273848.4 4947757.7 0 7074634.6 1880695.2 1654369.4 5450840.8 8496650.7 6146152.8 0 4447270.7 1772827 0 12251339.9 6131722.1 5965137.8 1592026.2 0 2478269 0 5199554.8 8367953.5 0 3813298.5 0 0 3757914.2 9188285.1 6890740.7 8051699.1 2125847.7 0 779647.2 683466.8 0 0 6623224.5 0 1179201 0 22593.1 2858695.5 43367.4 0 1098951.5 9065026.2 2804768.4 8824021.8 6886335 5571626.8 932675.3 1562868.4 3273699.3 0 55866.5 4748964.1 3876987.3 95054.9 20318340.7 53875.6 20630415.4 3119950.4 5577857.6 0 1891850.2 19428584.3 16142523.6 4392594.4 3519043.9 2408610.1 1116794.8 11911220.5 0 2493826.3 14074880.2 23567302.6 20266647.8 1100911.1 16045597.5 15873266.2 2635472.5 484103.7 3193601 3636047.3 9581357.4 8174752.7 125667.3 2196454.2 6652758.9 758138.3 0 3103617.5 3080631.4 8119007.8 7014959.4 38643 7349237 2406858 42288297.3 6409851.4 3667999.4 3649566.3 20372349.9 6276184.5 4375243.6 4282480.6 12041873.5 6407984.9 2312667.6 1260258.7 9797592.6 2358818.3 22485607.9 8082670.8 2115848.4 5422826.6 0 6054639.3 0 7529663.9 5644248.7 7898134.4 0 7985972 705109.1 3921565.1 3947032.9 886755.7 1438708.4 535.4699_255 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid 2M-H;2M-H Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 535.4699 255 2;2 535.7362_23.3 0 0 0 0 626259.2 1172212.6 876973.5 536714.3 1374057.8 487959.2 2985477.8 1495027.1 695646.4 1186703.7 4315094.5 1131377.6 1965597.9 1308723.8 1721607.3 986289.7 2471415.9 632791.7 917964.7 4014429 1525461.3 0 0 0 1503564.1 0 964081.4 516479.3 2547038.3 0 669393.6 700115.9 1405354.5 2513111.6 580691.5 5018258.8 2048273.2 1899159.4 847330.4 554636.9 599938.8 603061.9 0 492447.2 0 0 0 0 0 0 769122.3 0 685781.5 0 860189.3 0 0 1011445.8 0 0 1792110.4 1089141.2 699483 631207.8 1380839.9 0 1657054 3192996.5 0 1422659.6 973900.3 0 1410418.8 831919.9 0 764996.8 1310475.1 0 1836968.8 919774.4 0 2015736.5 1437715.9 1764353.8 1979023.1 707357.9 0 0 6506205.3 0 0 754685.8 819628.5 0 0 0 0 0 0 551088.3 0 0 1724046.3 489852.8 756550.6 2472888.8 1437586 739704.5 3647559.3 1154215.1 2170844.3 524444.2 3185567.8 637747.6 0 2990141.1 739354 2719982.9 452314.5 0 693402.8 0 0 0 342981.1 2162591 1064338.5 446644.8 722742 2274442.7 4427897 904162.3 1442415.1 0 1235244.2 2457538.1 1173232.2 1984332.2 416227.3 1273430.7 835730.5 411519.5 0 0 0 1006576.8 0 0 389652.4 931582.9 2781555.5 1951808.9 2523533.4 1011175.7 811477.9 1752724.8 694470.3 116180.4 1477807.2 1370580.7 2384002.1 1475576.3 2075366.5 1277131.4 1462650 1618211 3923689.5 3784293.2 1146728.7 0 0 540761.1 2092952.6 1382574.4 1753972.3 5388783.9 1980745 134359.6 592289.1 216257.1 62669.3 450342.3 0 0 723705.4 2547735.3 764625 1622290.8 0 774352.8 0 1510353.2 0 0 0 0 0 0 1694977.9 3384886.9 1820741.2 1309170.1 0 935778.8 247007.6 1414833.2 0 1597670 3718161.1 0 1263896.4 960577.1 1930645.2 255893.3 1245811.6 1521345.2 1769892.3 0 0 0 130135.2 0 984092.4 0 1180329.6 1182217.7 1738601.9 0 3027416.9 294972 0 1453912.4 1695934.1 0 2105429.1 799618.1 162065.8 1111933.8 5525678.6 0 0 0 789295 535.7362_23.3 - - - - - 535.7362 23.3 4 535.8142_29.6 4323693.8 0 3593984 3082517.6 3896975 2853908 5553092.3 4609210.5 5599329.4 5041962.2 6055862.5 4516343.4 5989028.8 5945654 5628587.1 7288046.2 4549313.6 3911333.1 5998117.9 5900710.2 6094524.6 4966970.7 6348839.5 5468181.3 6117682.1 1916372 2699159.7 3614374.1 2623367.8 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40235 28142.7 0 35157 0 45338.3 0 38069.4 35220.2 41443.8 28875.7 0 0 0 25341.5 31168.1 66058.9 48429.2 28911.2 242099.2 68788.8 38209.8 0 0 28305.9 50163.6 28827.4 0 0 28487.5 0 0 0 44761.9 84625.7 0 0 0 0 0 0 0 0 0 0 0 0 49092.7 0 0 39335.5 28204.6 31538.7 0 0 0 164723.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24938.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.9908_154.4 C05720 Reduced 26-Dichlorophenolindophenol;26-Dichloro-4-(4-hydroxyphenyl)amino-phenol 2M-H Unique InChIKey=WWAABJGNHFGXSJ-UHFFFAOYSA-N 536.9908 154.4 4 537.096_56.7 0 0 0 0 0 0 0 0 0 0 213338.5 326992.4 0 0 218984.8 0 0 226010.3 682243.3 270480.8 246262 353601.2 170725.9 0 168217.6 0 0 300196.5 374406.1 307605 600516.6 261603.1 142636 288222.2 685554.3 227923.1 286227.3 173256.3 0 299171.9 209622.1 984977.3 953064.9 168837.1 544215.5 0 188065.1 0 0 0 0 0 0 1696808.6 355282.4 268911.6 279364.2 121529.4 435453.2 135316.1 171317.7 146371.8 544830.9 341948.2 254935.4 101376 624597.7 63191.3 887054.6 166461.7 50281.6 557308 405904.7 137551 0 0 355261.9 534476.9 956785.7 334515.9 240200.6 189748.8 289952 187848.9 657039.1 298674 636684.6 299136.1 81974.4 60859.7 183865.1 263310.5 140600.6 134205.3 152382.7 914993.9 573097.7 0 0 0 0 0 0 461845.4 472241.3 418972.5 322757.8 474096.7 91642.1 877166.9 623357.8 218742.5 1020813.6 77588.5 130701.5 542508.6 259238.9 99586.2 517093.5 241201.3 354501.6 75204.2 154015.8 0 910597.4 718675.1 273417.8 46984.6 69794.2 142119.5 222637 374661.2 93772.6 446827.2 348940.2 94929.1 182706.6 0 166442.1 111743.9 326880.3 806448.6 419153.2 11722.5 411201.8 1532653.3 0 0 0 0 0 0 0 58080.3 461243.8 0 0 324117.4 0 243172.9 1287111.4 97804.2 0 99629.1 79298.6 775671.1 146147.4 148958.2 69573.6 0 207433.4 139979.4 1080123.1 0 0 337599.8 61528.4 358753.6 887797.8 541540 146148.9 331704.9 156597.4 212407 371488.5 137931.9 269934.7 141829.2 875455.9 380803.5 128362.3 0 601051.1 275579.9 689631.6 530619.3 0 0 0 0 0 0 897182.9 170588.2 540248.6 752149.8 571652.6 47188.4 785047.3 235908.9 0 92485.1 43525.5 343153.4 0 465264.1 1035772.3 999169.4 520217.5 664577.2 639421.7 437643.3 0 0 153712.5 464184 86574.4 0 253826.2 1016760.4 610190.7 79428.9 126559.1 219204.3 0 421236.4 33332.9 344184.4 438446 63267.5 36379.6 702911.7 296552.5 0 0 0 39302.8 537.096_56.7 C10989;C18790 Fluvalinate;tau-Fluvalinate M+Cl;M+Cl Multiple NA;NA 537.096 56.7 4;4 537.2509_99.7 0 0 94301 0 264069.4 91636.6 78684.2 140322.5 0 316007.9 99783.7 153494.6 491919.5 137775.1 107637.2 141582 261303.1 565986.2 529886.1 250741.4 573399.8 207263.2 82174.8 225265.2 84813.8 95764.8 0 0 177356.8 0 255866.9 111395.2 228949.1 701766.1 0 324793.7 125837.1 99294.7 0 710597.7 158264.6 160879.1 187686.2 128651.3 240709.3 83104.1 81657.9 0 102422.4 0 0 0 61150.6 98304.3 128343.5 0 0 0 0 0 0 288238.9 0 121929.1 0 0 0 96910.5 233157.8 207196.8 0 0 0 107547 104071 0 149010.6 157451.6 378733.8 157319.7 546524 113698.5 211691 0 267244.4 100982.4 296641.4 0 0 0 0 476965 0 0 92720.4 586201.7 394522.3 96834.4 0 0 0 30191.2 0 0 233761.2 106026.6 163696.1 0 65862.6 282551.9 209758.2 144840.4 315149.5 0 383886.4 112630.8 514276.9 313380.6 295091.4 0 860761.6 322921.5 176229.1 0 217508.4 388862.1 0 0 165901.1 0 78974.3 472415.1 181023.4 119840.8 72683.4 466168.9 182151.2 0 43753.6 82408.6 124332 239194.4 454267 0 205796.5 422469.8 32661 51136.1 0 0 0 0 65129.8 206899.9 0 0 0 0 0 130053.8 195274.1 261658.6 79687.3 124512.4 291527.5 281495.9 280544.4 220607.3 238209.1 0 164746.4 0 323351.1 0 0 577653.4 175600.8 148270.6 210018.2 210195.9 93348.2 146216.3 229598.8 126022.7 118457.7 0 813030.2 0 104017.5 115829.7 247770 89165.1 126734.9 276076.7 762349.2 0 107154.2 114555.3 0 0 0 0 277181.7 93777.3 206609.4 357905.1 149111.4 122715.2 0 73912.7 0 87036.6 131383.6 0 137711.1 173593.1 311981.7 365189.8 123786.3 0 732545.2 0 0 100991.6 66554.9 0 339614.7 79858.6 159094.9 468164.6 303508.4 0 0 126084.9 0 149778.9 0 0 158815.3 138201.7 0 258960 757502.6 100190 0 0 0 537.2509_99.7 C08810 Ajugalactone M+Na-2H Unique NA 537.2509 99.7 4 537.3029_189.1 663491.8 310401.7 427135.1 0 352400 348544.4 385608.2 582513.6 0 158140.6 299782.3 0 297030.4 393398.8 275708.7 388290.7 331792.2 328460.1 397388.1 354017.1 0 237121.1 445419.1 0 0 316752.4 358492.9 273534.3 205257.8 189540.6 400846 485674.7 244565.1 0 958995.6 197113.4 0 192469.9 418650.3 423925.2 0 512391.8 181356.6 0 198787.9 0 370204.2 400036.4 293441.2 0 393041.5 343360.7 272929 322547.3 469308.6 0 0 0 0 512837 0 333730.4 0 479889.5 591875.7 0 786248.2 0 0 0 0 259639.8 0 141103.5 380721.7 241704.4 215900.7 0 396141.2 0 385464.9 68215.6 0 0 363489.2 483366.4 382933.1 0 0 0 514581.6 481862.4 290173.5 98885 0 400402.2 299026.4 262336.1 0 351214.8 394466.8 295688.1 285790.4 0 0 316384.7 321910.5 0 293112.5 388867.8 145432 0 211055.5 0 235445.2 195340.2 281957.2 0 338109 0 548617.5 0 536685.8 0 257588.3 563916.1 638575.8 0 204753.3 0 252418.9 335393.6 389038.9 893562 0 285125.5 354605.5 0 0 363677.1 301160 179733.7 305414.3 317787.8 476902.4 479541.8 312825.5 353942.5 346835 441366.5 354433.6 345521.6 277795.3 0 0 0 313442.3 0 210936.2 465900.2 447913.9 615818.1 276857.5 0 220197.7 406772.3 0 405921.8 0 407462.5 297339.1 173598.3 344741.4 0 228578.4 0 263759 481296 185524.2 0 153006.3 0 310467.3 0 210991.9 0 670845.9 165264.7 186725.5 0 427778.1 0 653674.2 0 442267.8 0 508386.2 0 361004 422825.6 364868.3 0 0 0 374116.6 400046 0 390449.7 0 0 224376.5 279878.2 0 0 0 0 344108.5 0 0 0 0 0 0 389788.3 0 337133.9 0 251327.5 0 0 0 0 0 0 0 0 0 0 0 0 299023 0 177274.8 371043.8 216615.1 369405.6 690592.3 537.3029_189.1 - - - - - 537.3029 189.1 4 537.3469_279.1 59202328.7 51001948.3 40171820.5 39252242.9 53659880 51096659.2 53572020.4 69486616.5 54464245 41050314.9 49557281.6 59563067.2 43868751.5 73595064.4 57909629 59971533.4 75885733.6 53437886.4 71720965.3 53563075.6 75350473 63953469.6 65905570.8 71122972.8 38162074.9 50174273 62273905.4 62813103.7 66060627.8 59826931.6 72379894.4 76315224.1 55248498.7 69034883.6 46896550.1 51687343.5 54396039.8 62101333.6 65334544.9 60651783.2 70863880.8 54652864.2 58549973.7 60048371.4 62035154.8 71386562.6 35568340.6 59138719.4 52590467.4 47953296 45745749 51532502.2 60864209.7 53287026.4 61445791.5 69046082.7 67709919.6 70672745 50961519 53568852.9 53915706.3 70630834 58916361.7 64214128.2 60755545.5 47486674.6 50067646.8 61025706.5 60480228.3 70247107.5 64139191.5 59315161 60872198.8 54227614.8 48622705.6 59054093.1 54141940.4 61234225.7 56828633.3 52706099.9 74082159.6 60734426.2 64633396.7 52874805.4 75468484.7 64004951.9 57693857.9 44604323.2 68506450.2 55784305.8 70748047.2 64398693.9 59006430.5 61641302.2 57962015.8 61907709.6 65994660.8 22831180.4 48602395.2 37872387 62251186.5 26341653.4 34512475.1 56025348 50738473.2 52397388.4 55439781.2 59980435.5 57603216.2 63303788.3 63349661.4 73142586.2 62404747.8 60056591.3 60613896 62454727.4 66564732.7 61932699.2 60658841.1 58931892.3 63282320.1 61516462.6 67866808.1 22339820.2 63403261.9 59492775.3 59893632.5 61030394.7 62266683.6 60586225.5 66593500.5 49404307.8 57648763.1 67537209.5 66585229.1 69953832.8 62221617.6 42856726.4 65326703.3 53236306.2 63544519 68112330.5 73407016.7 70179502.2 71816727.6 68614986.9 56672097.8 55278676.9 47342722.9 24657645.3 20891997.6 43045141.5 69584068.2 54812853.4 60410787.6 48434558.2 69111148.8 62140986.2 55311876.1 61237860.4 68146598.2 66171917.5 60431653.3 55634094.4 62160257.7 47823886.4 60190563.5 61123197.4 66508556.1 53686859.6 46890766.7 58008375.1 67438110.2 52691615.1 57204122.6 62821490.6 59837121.4 55128893.7 44942943.1 68143740.7 69273961.7 70519203.8 57663677.4 70424760.6 67523402.3 63311079.3 71119922.8 63013496.4 65868145.9 61957503.2 63433150.2 65111706.2 65034678.2 61942670.5 61895553.1 52709849.4 69617671 46719308.2 42686641.2 53521127.1 47739355.9 49969984.1 70407430.4 49598733.4 73087103.2 62355381.5 49569398.2 70337045.9 72222801.7 67372970.7 53194771.5 44328706.1 64747362.6 55827444.1 65187475.1 58605670.4 51635167.6 68168703.3 68206933.8 64803861.7 57503563.2 58638713.7 45997472.3 48855705.5 64355259 31584234.5 63402293.8 58073034.8 51302185.5 59964961.3 68294983.3 67725996 67357339.1 67243951.2 38990073.5 64698105.3 44820978.6 63202269.2 67923072.4 71014462.8 64858942.5 67117490.5 65016088.1 48908544.2 49443308 29275811.1 60554251.6 537.3469_279.1 C07935 Orphenadrine 2M-H Unique InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N 537.3469 279.1 4 537.4106_240.2 0 0 554098.8 0 0 0 0 0 0 847744 1168922.9 421907.1 0 0 0 0 0 0 0 0 1481151 761191.5 0 0 0 0 3815019.5 0 2163945.6 730942.5 0 0 0 0 0 504934.9 860087.8 831276.6 0 0 0 922368.9 0 0 0 0 0 0 0 0 0 0 0 0 0 193146.4 0 3011253.3 0 0 0 0 0 0 0 307507.3 0 0 216965.4 8446383.3 0 0 0 0 3941738.8 137280.1 384529.2 194597.4 209025.6 819242.1 496373.2 170635.9 0 0 0 0 0 0 910665.7 0 0 0 0 700543.1 0 306206.9 0 1399631.5 0 0 0 0 0 0 0 395781.4 0 0 0 0 0 0 0 0 0 411112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363602 0 0 487441.6 0 414966.6 4879615.3 0 477738.4 535730.8 0 0 0 0 1780685.7 0 0 12248.6 0 0 847582.1 0 0 0 0 0 0 0 0 2196253.6 0 0 0 0 0 0 3812062.1 0 0 0 0 0 0 0 0 0 138837 0 0 0 0 0 0 0 0 0 0 27055.7 0 0 0 0 6838216.8 0 0 3532112.5 0 730975.5 264209.6 0 0 297715.3 0 0 0 0 0 0 0 0 0 0 238990.6 0 0 0 0 4935742.2 0 277453.7 0 0 0 0 477408 0 0 0 134164.1 0 0 243769.5 0 0 0 0 0 0 4936683.6 0 0 0 537.4106_240.2 - - - - - 537.4106 240.2 4 537.4161_237.9 2542989.3 2281763.5 2965837.5 2727461.6 4037238.3 25229104.9 10782175.6 7401221.3 14067323.4 21418677.7 7551836.4 10670119.1 2571063.7 4811484.1 11661273.9 3987191.3 4264276.7 6976453.9 10267601.3 6166666.2 9398740.9 20125382.3 9603586.6 4461288.6 6740254.9 4522047.5 2802897.7 9794109 26153139.4 7049561.3 4030900.1 8488477.5 10655298.4 6424336 7003844.3 6763619.6 5834056 4847761.1 8777273.1 3678789.3 7381972.2 11719168.5 15017315 2943330.1 14207834.9 23677672.3 5055150.5 6982610 2767923.5 3357653 0 4293257.3 3227428 3328702 6080500.9 7508876.4 6674924.9 6306110.2 14645015.9 15600514.2 3248100.8 9613833.1 8262698 4712427.8 2873861.5 15656989.4 16150289.6 9052910.2 18859882.3 0 5450535.6 3447323.8 11189577.1 1665786.3 3344732.2 3038462.6 1708030.2 13747252.4 23085873.7 16943324.2 10673367.3 14174554.3 8740256.8 4936357.3 7722375.6 12674203.9 8671811.4 3855002.1 13286548.2 4970562.2 2961778 6509801.7 2920712.3 595258.6 7057263.4 16490788 24634927.7 1988634.4 2537504.1 0 0 1069758.5 1544449.7 6746534.3 21746548.6 10410473.2 3846257 3697063.5 18559956.6 14462990.8 4847350.8 7848238 6939789.3 6849539.3 13452912.2 1553553.6 10458486 7069387.9 4445133.7 16027392.6 5375479.8 6845782.5 6302532.5 1264470.1 11755501.2 8351455.3 12756024.8 4922927.2 5239092.3 5362627 3172977.5 21448645.8 4493986.3 9134910.2 5465284.2 15105239.1 1897638.8 0 15231776.4 10976322.7 13168213 3429985.2 5429179.2 487194.2 20380212.3 15153560.2 7031135.1 6835796 2954682.9 3676868 5593871 3963156.5 26832798.1 4545416.8 17452653 4015964.5 6800597.6 10382287.7 10691474.9 6809917.6 10418088.4 9382228.2 6955319 8619707.1 4320300.5 17744380.1 8570396 5757487.4 17799666.5 5399157.1 7683805.2 5824480.1 10593998.8 4988550.3 4137313.3 4504046.8 8986334.3 5390631.4 5651853.2 7403761.4 21053830.3 6140870.7 4940679.1 4739888.9 4096004.9 0 6585711.3 4260303.5 3298918.3 4824466.9 6491443.9 3383686.8 31214957.5 5616811.1 10156438.3 5792500.4 7436241.7 6740647.2 0 895069.8 2453827.5 0 11633940.2 26549205.7 14681505.9 9903316.4 13071557.8 6066645.6 11383939.8 8355390.5 6855927 8908182.2 13505381.9 7087720.9 8388306.8 3759793.6 18949304.6 6093621.3 2901031.4 14501011.9 9207193.5 12487384 0 2266002 25182549.7 7370486.7 3626195.5 4983698.1 0 10546273.2 8641499.5 11434417.8 2830558.9 2812985.1 0 0 5898704.6 8078027 6513897.3 2571315.8 4697127.1 7118277.6 4173227.6 2257975.6 2069059.3 0 0 537.4161_237.9 - - - - - 537.4161 237.9 4 537.4888_260.3 30159805.5 25256814.1 29629278.9 30056986.3 32711733.7 27013440.3 21030891.3 26749001.6 31880715.4 84002527.9 43069655.8 28987485.7 32782754.9 23621498.5 31023120.4 36608421 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4 539.0911_196.4 211359.4 315808.2 75571.7 73044.7 56015.9 75385.4 45090.7 187906.7 0 17554.3 178193.7 15606.8 36147.8 42309.8 0 67868.3 19905.9 60326.1 8080.9 96553.2 0 0 64427.5 99994.4 0 18755.3 29649.7 0 0 0 36171 123578.2 0 0 44237.2 0 72091.2 0 73153 90209.9 0 0 0 73687.1 0 0 102437.7 12826.3 101871.4 73775.6 62099.7 87726.5 72814.2 61490.7 36392.4 351742.5 61572 33442.7 27214.9 25060.5 118837 0 0 0 191148.6 0 31919.1 0 24806.1 0 0 37388.3 0 0 56716.7 63358.2 35299.9 25410 41024.1 0 0 0 0 0 52719.6 43599.2 28155.8 0 30157.7 0 0 0 0 0 0 43236.7 0 52652.6 0 87373.9 170279.1 286314.3 129987.4 27058.7 0 94666.1 27286 39318.2 87725.7 81281.6 29198.1 0 19540 31286.2 20963.8 18787.9 29883.1 0 33053.4 26767.2 51581 40030.5 0 66114.4 55941.6 79320.6 0 0 0 64008.9 0 26172.3 25725.5 0 0 0 107999.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28127.9 221239.5 0 0 0 31504.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24241.3 0 0 0 0 0 0 0 25756.2 0 0 27320 32007.7 26713.9 28583.5 0 219655.4 170000.5 0 41451.1 0 0 0 0 0 0 0 0 0 0 0 61225.9 0 0 0 0 0 0 0 0 0 539.0911_196.4 - - - - - 539.0911 196.4 4 539.0934_57.5 0 0 0 221188 94042.3 204240.8 20388.8 823423.7 0 0 164052.5 19007.1 0 85864 0 0 19699.9 20017.9 47093.2 0 0 0 26917.5 141764.2 0 67048.5 176693.3 0 0 0 0 44402.1 0 0 27450.5 0 0 0 14915.5 39113.7 0 49351.1 78444.8 109824.7 66130.4 0 0 155229.3 162272.2 0 0 0 0 0 49081.6 83347.2 0 24043.1 54859.6 35442.3 25293.5 0 169065.4 0 0 0 95224.9 0 97427.1 0 0 25019.6 97915.3 0 586732 0 9768.8 52894.6 106720.5 0 0 0 73547.2 0 55236.1 51845.9 35746.3 22896.6 157665.6 0 0 0 0 0 568380.1 74746.6 0 0 0 0 0 0 0 66236.2 138267 3779.6 101171.5 45561.9 60200.4 62478 55379 0 86047.3 253566.1 0 3174.7 75353.6 0 136159 42148.8 46180.5 0 0 0 132626.2 145068.1 562948 0 0 67230.8 0 50148 152051.5 0 0 0 177090.8 0 0 0 26037.7 38832.5 134771.6 0 215802.1 232012.5 0 0 0 0 0 0 0 0 112288.5 0 0 0 0 0 224584.4 40006.7 0 0 272234.3 0 0 0 0 0 161795.9 0 49031.1 0 0 0 0 78818.8 58956.3 25309.3 115409.4 0 0 11301.6 0 0 0 0 157560.5 0 0 0 0 0 106827.5 103543.8 0 0 0 0 812456.1 0 198162.9 22791.3 74277.6 93893.8 73674 0 199246.2 0 0 0 0 98487.9 39140.9 30994.5 110990.1 192012.3 57049 103955.5 61843 62126.1 0 0 47458.9 83581.1 0 0 43596.6 106571.7 52317.4 0 0 37637 0 44235 0 21941.6 0 0 0 0 0 0 0 0 0 539.0934_57.5 C01477;C02495;C06563;C08730;C10023;C10037;C10044;C10113;C10294;C10343;C10369;C10376;C10379;C10397;C14313;C14314;C15222;C16796 Apigenin;457-Trihydroxyflavone;574-Trihydroxyflavone;2-Hydroxydaidzein;3-(24-Dihydroxyphenyl)-7-hydroxychromen-4-one;Genistein;574-Trihydroxyisoflavone;Sulphuretin;Sulfuretin;Baicalein;567-Trihydroxyflavone;Resokaempherol;5-Deoxykaempferol;374-Trihydroxyflavone;Galangin;357-Trihydroxyflavone;Norwogonin;578-Trihydroxyflavone;Aloe-emodin;Emodin;Lucidin;Morindone;125-Trihydroxy-6-methyl-910-anthracenedione;Norobtusifolin;2-Hydroxychrysophanol;Purpurin 1-methyl ether;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N;InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N;InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N;NA;InChIKey=HKKXKZVCSZYRHK-UHFFFAOYNA-N;InChIKey=OBWHQJYOOCRPST-UHFFFAOYSA-N;InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N;NA;InChIKey=YDQWDHRMZQUTBA-UHFFFAOYSA-N;InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N;NA;NA;InChIKey=CQNVSNFEXPKHGW-UHFFFAOYSA-N;NA;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA 539.0934 57.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 539.113_84.1 0 0 0 0 0 0 0 0 0 0 0 60668.8 0 0 106996.5 0 0 0 0 103592.9 0 137653.9 0 0 0 0 0 0 141411.3 0 133015.1 0 0 90336.8 0 0 0 56116.8 0 60324.3 38819.8 76184 111908.2 0 37523.9 0 99939.5 0 0 0 0 0 0 0 0 118066.6 0 32318.9 49834.4 0 0 0 0 132804 0 0 120582.5 0 93374.6 0 0 140488.8 152454 79255.8 0 0 0 60786.4 126889.5 0 0 78698.4 0 0 111499.9 61750.7 96121.6 0 0 0 14336.6 36785.3 0 99512.3 0 143052.5 0 0 0 0 0 0 0 0 137537.9 72928.5 0 113873.6 0 140180.8 96258.3 0 99647.7 0 0 81727.5 0 0 0 51856 0 0 108383.2 0 121818.5 38069.3 0 0 0 73454 0 0 0 75498.2 69857.1 0 77637.9 0 17973.2 0 0 102271.1 0 0 100331.5 198943.2 0 0 0 0 0 0 0 0 66044.9 0 0 0 0 0 122509.3 207564.8 0 0 0 0 77905.5 0 0 0 0 0 85571.1 0 0 0 0 114326.9 121085.5 48102.5 0 0 44024.6 0 0 0 84157.6 0 93953.2 61289.3 0 0 81544.5 110450.9 109870 63662.9 0 0 0 0 0 0 68488.4 94704 98100.2 68115 0 66182.9 83957.5 0 50416.3 42902.8 0 116866.8 36741.9 55717.1 163898.3 100292.9 95430.3 91059.3 101951.2 0 0 0 74321.4 0 0 81143.6 103149.5 132417.3 107123.5 0 101764.5 39108.7 0 71864 0 0 0 0 0 137296.9 0 0 0 0 232400.8 539.113_84.1 C07905;C11728;C16224 Leflunomide;Clindamycin phosphate;Medicarpin 3-O-glucoside-6-malonate 2M-H;M+Cl;M+Na-2H Multiple InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N;NA;NA 539.113 84.1 4;4;4 539.2241_101.1 0 0 0 69952.1 105705.3 0 66692.1 89883.4 618237.5 236808 257327.4 403106.7 0 145570.7 0 0 148993.7 154162.4 127845.6 94288.3 102663.1 103565.4 0 161199.2 0 0 65394 104894 100089.3 269248.5 174577.3 86987.4 0 99650 227602.2 69235.4 124098.7 0 129455.2 110980.2 360818.1 430420.9 0 0 247057.5 125354.1 81397.1 95643.3 0 0 0 0 0 0 85540.2 0 230829.2 211369.7 0 75992.1 59058.8 86218 0 142082.7 0 0 164714.7 0 0 0 45995.5 0 118212.7 0 0 0 0 232466.4 0 0 145511.7 0 0 0 146384.5 164077.8 76282.1 0 96081.8 0 523089.5 142745.7 339591.8 0 0 160914 0 0 0 0 0 0 0 200452.2 0 149273 0 87791.1 0 299860.8 45883.5 0 0 0 0 193662.5 0 56460.8 0 0 0 100119.3 0 0 79552.5 0 118610.2 145923 0 292457.7 84282.1 157367.1 260412.4 0 0 209241.7 0 0 0 0 188345.4 224986.7 188352.1 191721.3 252978.8 0 0 0 0 0 0 0 259977 161428.7 47770.8 0 0 222467 147280.9 0 213403.8 109719.4 87792 146284.7 307551.9 211338.8 0 367541.5 0 0 0 0 207442.1 0 0 106116.5 64527.6 0 104446.2 98813.5 0 0 445127.8 89397.3 105863.5 69385.1 0 99348.3 64869.8 0 101826 27033.8 438420.7 153076.5 0 101293.5 0 0 0 0 0 0 192635.6 0 0 279732.5 240131.1 37557 47204.6 0 99725 144824.5 201190 0 0 0 46725.3 344318.9 0 0 0 149894.7 0 0 0 134257.6 123131.1 0 56784.3 168125.1 370934.8 260336.9 0 22784.5 0 0 194190.8 173300.2 0 87077.2 0 0 188369 0 0 0 0 539.2241_101.1 C07877 Chloroprocaine 2M-H Unique InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N 539.2241 101.1 4 539.2487_35.2 2527107.4 0 3498799.5 0 2678695.9 3144607.9 4168481.4 2077927.8 5411817.6 2154381.1 2488093.7 2105880.1 5624645.8 2544485.1 1643891.5 3498439.1 4770452.8 3526466.1 2349555.3 2871935.7 4095701.5 2894233.1 2853773.8 7373820.5 2110750.7 0 0 2610424.8 1587879.1 4234773.8 2999938.2 2574426.8 6267919.8 3373458.4 2649890.6 5201752.8 7193834.5 921744.2 4556059.2 3998933.9 5464339.1 3970158.5 1948577.2 2796873.3 2778703.3 4774383.4 3253854.2 2667241.5 0 2553737.3 0 0 1034438.8 1831494.7 6005900.8 4414901.1 2400852.4 2843913.6 3994068.5 5083236.9 2693716.7 4857096 4386519.9 6807358.4 2379961.9 6358543.3 1802059.2 4704637.1 3620416.7 4692422.4 3778512.9 2989906.8 3051568.8 1711553.6 408744.5 0 3292997.8 3444721.9 1871235.2 3187265 4148295.1 3652306.4 5676286.8 1296643.2 2432579.6 1943666.3 2177863.2 5154632.1 4706095.5 4413348.8 4820482.4 4095412.7 3540160.8 2387336.1 2048809 2184854.4 2940663.2 0 0 0 0 929372.9 0 3703714.2 2769464.4 3372857.9 2168668.3 1353440.5 3148347.9 5096795 3230109.9 5082847.1 3767709.1 4387183.9 4238955.3 2610086.1 4186315.2 4256728 2836652.9 2568385.4 2508337.7 3053672.5 3572447.9 0 5246588 5978090.2 6643191.2 3743541.4 4049429.8 3944676.3 3929115.5 3283234.3 3848946.2 5031552.8 3615954.3 3674431 2941973 4738313.6 2159244.6 3391229.8 4738769.3 3138793.8 2110940.3 3476901.4 5240370.1 8023558.3 588047.8 621365 772730.6 0 967068.9 746503 6665484.8 2381913.5 3974415.4 1121848.7 2111783.6 5284015.4 4923314.3 4282590 5343506.5 4536274.8 5170723.6 1317022.6 3552114.5 4846242 2330340.6 3122780.4 1349359.3 3298393.6 1237948.7 3518478.8 3925706.2 0 1066305.2 3244766.3 4123512.2 5883088.6 5479501.7 3674301.1 1129559.6 3702607.8 4200652.7 2358378.9 4718153.9 3721485.2 2837740.7 3433961 4515794.2 2300210.6 3162718.8 3842510 4599889.8 5010783.5 2469593.6 3176333.1 2844578.6 4458987.2 0 0 0 0 2018969.1 2190714.7 3797822 3604686.9 4915182.2 3392150.2 4624041.9 3141806.5 8066348.7 8847927.3 3276314.4 1986659.7 2620504.8 2148509.3 4322684.7 4111694.7 2942355.3 3764663.1 2728075.3 3064577.8 0 1441574.9 2443348.7 4638047.5 3143040 2937861.6 2906815.4 5199699.8 4360347.1 5302480.7 3616146.5 2502826 0 1706557.9 4178037.8 4315503.6 3619827.4 2957119.6 1653096.7 2544514.5 2717463.6 0 0 1912032.9 2761747 539.2487_35.2 - - - - - 539.2487 35.2 4 539.2926_212.3 1335843.2 0 0 0 470186.3 0 0 0 279228 293474 0 556775.6 665836.8 735117.8 589058.7 0 895403.3 828774.6 600589.3 0 301840.5 923696.8 772283.5 645871.6 1199790.5 0 868824.7 0 702391.4 578413.2 345148.6 1140757.4 0 66321.5 1193941.9 227406.6 261344.5 163399.8 1430006.2 1075186 1449933.8 2008081.9 2300766.9 586270.3 2054192.4 785729.8 343377.4 1478350.9 613516.3 1008689.9 1029599.7 1608618.3 1377980.5 1146016.1 1460859.8 2417022.1 1082573.2 1227983.7 1062125.7 341224.8 1952786.5 755813.6 1083760.8 822222.3 1463291.8 730198.3 1381396.4 493003.2 252222.4 0 0 698560.2 511695.7 470609.9 1002088.1 956179.4 469557.2 957964.7 590747.8 328762.3 0 893.9 0 0 544424.6 1702225.9 822630.8 674150 90991.6 262179 593461.7 597896.2 0 577438.3 0 0 600801.1 707090.3 587109.5 895540.1 1150199.6 992526.9 998143.5 972668.8 0 0 2115734.8 1419649.9 678508.6 967741 1252617.4 0 1241075.4 683740.1 0 974679.6 491872 539340 1100078.3 0 2061907.3 0 0 622656 351016.7 0 0 0 0 321500.2 533428.3 511729.5 0 0 0 752161.5 1278132.2 0 0 0 192871.6 702563.5 1287251.5 271765.3 0 0 67997.4 0 402719.8 0 506759 0 0 827471.9 0 0 0 132539 0 411617 1332640.5 0 0 0 1300853.9 1729393 0 0 0 0 0 0 851123.4 0 0 447140.7 0 0 449663.9 0 0 255488.3 0 1229775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539.2926_212.3 C09211;C10562;C17677 Hodgkinsine;Eudesobovatol A;Eudesobovatol B M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA 539.2926 212.3 4;4;4 539.3107_202.4 0 0 0 22623.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541624.7 0 0 0 857435.5 404086.2 0 844588.5 0 658602 0 0 0 0 318568.8 0 0 0 0 0 0 0 0 0 0 0 0 523613.1 0 1121242.2 954500.7 0 0 0 0 0 0 0 0 0 0 638207.5 0 0 0 1203808.9 0 442723.4 558335 0 0 493633.1 638623.6 0 0 0 0 0 0 170753.9 0 77031.3 0 761618.4 0 0 0 0 0 0 91475 99389 0 45498.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224352.6 0 0 0 0 0 0 0 0 0 0 0 0 0 548101.3 0 0 174129.3 181539.7 0 0 747674.9 0 519716.8 0 0 0 0 288657.4 0 0 0 0 241425.4 391629.9 0 35706.2 0 642713 0 0 267844 0 0 367070.9 0 0 0 0 0 425801.6 0 0 0 0 0 0 0 476530.6 0 284444.5 0 339492.8 0 350428.1 0 0 350880.2 396032.7 272710.6 0 0 0 0 0 248097.7 0 0 0 877931.9 213415.7 0 0 346293.6 336483.3 0 308233.4 414677.3 383860.7 361474.4 377625.4 374575.2 352293.7 0 0 279052 0 0 0 323532.3 0 0 0 0 0 0 380290.1 0 0 0 0 216196.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627785.3 0 0 539.3107_202.4 - - - - - 539.3107 202.4 4 539.3185_197.1 49905916.5 34768888.8 36767304.9 37432741.2 23067062.8 24986837.9 31108874.3 48558515.5 23953634.9 22998302.5 31539923.4 24866980.4 26158256.1 28047314.1 27712686.4 34174481.3 24673210.9 37024517.5 30306162.9 36701286.4 18370721.5 22441700.7 29693115.5 29136384.3 25785107 38360426.6 38856366.9 17902004.7 18391222.7 29144814.3 22278315 49147991.6 21228446.4 15677887.3 46417656.4 20403180.6 28492981.6 23962294.9 30397333.6 34942355.9 19582785.1 26295158.6 24310150 26344101.6 21988432.8 26215429.2 35431894 28084890.2 33016165.5 32715818.2 35900882 41195095.3 30627120.7 36837852.2 34296600.6 37560304.1 30466315.2 32410579.4 18498713 18951400.5 42302901.6 31910074.5 34524475.8 33655650.3 41691755.8 27171594.5 32897473.2 19775511.7 17636016.1 20133084.9 31353605.9 32630321.1 16931925.5 21956928.5 38641214.5 38284438.6 27707593.6 16870966.4 39884351.2 22741390.6 21219740.2 19849444.3 22370681.2 21456371 26965564.5 33022375.5 24978039.6 21371787.1 23197305.1 18739531.9 39050032.5 26719877.5 30541940.1 19875954.6 22287222.1 39376996.6 36497935.7 38562132.6 35632353.4 41660631.8 40467130.1 21324312.1 34152751.5 21928431.2 41746923.4 39858572.7 30285375.2 31432930.5 37711730.8 33610102.7 22890606.9 31084584.9 25204977.5 22756672.5 27373395.9 21200767.9 29670477.4 22188615.7 33733372.5 16733678.7 35403637.2 25697083.2 35927883.1 29733236.9 25930805.5 49553295 34418613.8 30706116.9 19833536.2 35417407 18293303.4 30051401 30719171.7 38144533.2 16552257.2 29531530.1 29138137 9617867.3 15746351.6 41222195.4 26370005.6 25194015.5 31935590.5 26126163.4 30753907 44129021.8 35753490.8 35101511.1 27853303.5 41517930.9 37278225.2 28772309.8 23268286.4 21028753.2 36426107.2 16303536.3 31569287.7 28289398.7 23119171.5 43768253.4 31912937 31135915.6 35680431.1 23762769.2 36456825.9 45191804 20620662.1 25724830.7 22389497.3 30145062.1 21071472 16658664.1 29455736.7 37804319.7 35891924.1 21287573.6 36486501.3 44289795.4 27727155.5 26203578.4 22360221.6 26329865 24790946.3 20809730.1 28688206 19765338.3 45237052.5 19940141.6 24696233.5 19360336.7 26890483.3 17381227.9 34103096.3 33744604.6 36712349.8 26705262.8 42955983.6 29897065.9 34230318.3 40150538.6 35194951.6 36201684.8 27792344.9 22070249.4 25080514.3 28983824.5 23723897.7 26772974.2 25078658.9 18845148.6 20654800.6 20406635.7 30100073.3 35907146.5 33205349.3 23413243.3 26365083.9 21465278.3 24466959.6 24950147.8 34684919.9 25304236.2 34420836.9 34280427.6 19035779.9 42824048.6 24204791.1 31063393.7 19138863.5 20401582.3 23318975.3 21582912.4 27742445.4 18931440.9 0 23753878.8 30436820.6 51076565.9 24557789.2 24778807.6 35813817.5 41356576.2 31591476 36089229.8 33526098.2 42597190.8 50434997.3 539.3185_197.1 C00468;C13101;C14261;C14485;C14590;C15215 Estrone;3-Hydroxy-135(10)-estratrien-17-one;Hexestrol;Exestrol;Trenbolone;17-beta-Hydroxyestra-4911-trien-3-one;17beta-Dihydroequilin;Estra-135(10)6-tetraen-317beta-diol;6-Dehydroestradiol;3-Hydroxyestra-135(10)-trien-16-one 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N;NA;NA;NA;NA;NA 539.3185 197.1 4;4;4;4;4;4 539.3322_215.1 636963 483720.9 469807.5 12889526 5993240.7 206616.4 308910.5 775400.3 385924.1 678814.6 7045441.7 297060.1 0 345299.7 623728.1 390334.2 494596.1 478971.2 6939162.8 465802.2 336832.3 193165.6 0 0 0 0 8874189.3 3194307.8 0 183514.1 0 0 539632.8 420797.1 0 4617304.2 431357.3 481406.1 0 7875125.1 384558.5 580258.7 565113.1 11799258.4 417398 414941 414448.8 482377.3 521941.5 628741.6 0 15108445.9 8931710.7 803991.4 942888.3 1138439 824188.5 553735.8 754728.4 611357.6 0 0 0 12469002.1 0 886795.1 1464257.2 714125.9 677139.1 567213 946608.5 0 590091 1016899.4 668061.7 873961.9 665868.4 661503.5 918758.4 1023456.6 9208601.6 872094.8 770197.3 793522.1 1054849.2 1015768.6 910368.3 1423353.9 1155803.6 880013 1029699.4 0 439849.1 720229.2 783086.2 1061351.4 1703736.3 990460.7 852922.1 0 0 14505480.4 646905.3 795939.5 1093104.9 1042471.4 397104.9 0 889748.1 11303054.9 542721.2 577373.9 965031.7 0 481182 881683.3 528653 695618.6 673062.4 703109.4 926133.3 0 1225766.2 7419307.2 664795.5 1575975.9 0 672197.8 7415617.4 619012.1 678226 0 0 528371.6 964917.4 644701.1 0 0 817832.5 0 533119.9 888606.4 814076 737837.6 761894.2 0 852043.7 540575.6 6888806.5 1448041.7 2093325.7 15105113.9 1473335.7 2351806 0 0 1319498 1827357.5 1247119.6 1610829.6 1004203.3 2348861.4 1905948.8 1039108.3 0 2072050 1428329.4 0 1107506.3 0 959804.7 1150774.1 528989.4 0 2319819.8 2730817.1 1095408.6 1196669.3 2350801.9 0 2157578.1 1451806.7 1373018.3 1900548.4 584732.1 0 1951369.7 968419.7 1653472.7 285151.9 0 849458.6 1082191.9 0 0 1524985.7 0 0 0 1687061.3 0 0 0 0 0 1886566.9 771581.1 971708.1 1613317.3 682369.3 0 931749.8 0 3078221.6 0 1437850.6 0 0 1212413 1108181.3 0 922871.4 3005577.8 2852576.1 0 0 0 2084240.1 677431.1 2687292.2 689209.9 955681.3 2573724.5 0 0 0 2454372.2 0 0 0 0 0 2548943.7 2401736.6 0 3796833.5 3365803.1 539.3322_215.1 - - - - - 539.3322 215.1 4 539.3448_294.7 796637.7 498261.2 952925.7 970995.2 1289173.4 909233.5 983984.8 917551 1552112.3 833405.5 1830065 401767.3 1293391.6 1141205.7 741287 225163.4 1108158.9 678087.8 724501.4 1273647 1105063.2 619945.1 148398.1 1501282.5 807633.5 945427 705514.4 1778199.9 509421.1 1331853 692075.6 241283.6 594128.6 1073076.7 1266695.1 772654.8 978408.7 344875.6 0 749674.6 562038.2 1110912.6 551835.8 1479226.7 106133.7 1342120.9 296396.3 1048512 518337.5 922383.5 1178144.5 935776.9 175111.8 317492.9 887040.4 309271.7 1410822.7 424183.5 1018764.8 978621.7 0 544187.5 1046913.7 604653.6 0 860630.7 1703494 1496517.2 721499.2 1308825.8 469039.2 1173267.2 1167743.6 536426 445939 1101767.5 2272728.7 1317001.2 612735.9 406545 1068838.2 1242015.7 705071.3 1491741.4 687366.4 634566.4 1127242.4 776158.9 785203.3 942853.9 805871.6 954953.7 890814.4 936882.8 938103.5 393815.3 550190.5 556548.7 680872.9 811016.2 691746.5 660252.8 836663.6 679816.2 182785.2 730371.2 571807.2 692410.7 890807.1 1149208 684345.1 518917.6 956602.4 523505.2 625292.7 1264824.7 999409.7 476941.8 1406202.3 617672.8 948577.6 550231 518022.3 1290771.9 959099.9 1075804.7 0 845977.5 697858.3 647422.3 1719041.5 827380.9 660680.4 675933.5 1233482.3 600343 1155252.2 805406.2 930475.2 14574.1 1524710.6 709107 1126050.7 1364454.5 680530.4 1065728.7 1451415.9 1354881 1143225.8 1280819.4 1589339.3 858609 540581.4 401191.5 507262 813295.6 956063.6 574726.7 615587.4 486874.4 683996.3 744651.6 653803.5 755125 507923.9 472601 610431.5 1600536.3 566730.8 682064.6 1036057.2 850047.4 1180966.3 246573.2 943878.7 661190.6 738512.6 680440.3 767236.6 1702464.4 1204953 440644.1 770655.5 606417 446719.2 1666327.5 1743916.8 1056730.7 772984 684793.4 0 1735409.2 626366.4 592764.1 740391.9 1123161.9 0 1433592.4 1689290.4 962144 827081.5 778501.2 577325.8 815963.9 644512.5 871174.6 641240 494057.8 643712.5 677223.2 576652.6 868777.6 373787.3 1480345 1108925.7 762594.1 721991.7 774364.5 1175032.3 1069533 893528.7 750027.3 709835 814768.4 527642.5 1412912.8 646627.4 654001.7 749505.2 803672.3 1160181.6 715082.5 716445.8 548985.8 636706.4 957331.4 948343.9 0 936268.4 900788.4 962640 1073635.6 821497 1070017.2 1097287.2 3214603.2 699398.5 539.3448_294.7 - - - - - 539.3448 294.7 4 539.3537_295 312011.3 248125.6 347720.4 447275.1 297597.8 335888.4 866117.5 524748.1 211972.9 821237.9 216015.9 541832.6 468776.5 323274.7 294428.3 529202 454731.3 2083.3 544377.6 346292.3 403351.2 499187.8 621790 359627.1 212259.6 539603.5 467588.7 554467.4 676884.4 159401.3 245138.6 215819.2 618986.5 386403.9 455199.1 457325.9 323273.4 974434.9 77886.9 270208.3 347050.5 301960.5 232071.3 767612.5 316050.6 364076.5 272654.2 856882.2 352211.2 401263.6 342247.5 456281.2 267959.3 436157 194448.3 442943.2 304074.4 560654.3 969949.7 427463.9 240676.4 0 575070.7 375884.8 443514.5 392187.5 610762.3 522451 178083.2 477088.6 197931.2 0 357652 532186.6 378973.3 340907 535849.5 322927.9 236706.7 402546.6 600146.1 215397.3 801803.5 208087.5 752255.8 216156.6 589879.5 452548.2 56752.7 319809.2 243171 218935.5 305169.3 183338.9 141403.5 503301.7 519659.5 728216.3 558869.3 473455.5 390054 403555.6 290570.4 518142.5 126674.4 0 554299.4 179963.3 0 203509.1 288313.4 374119.2 725854.3 287006 306492.1 471194.6 664024 209884.6 444173.5 757685.4 536655.5 450575.9 409484.7 355933.6 98038.5 0 592918.7 543556.4 227396.5 149344.9 684982.7 197304.5 715026.6 213141.7 379876.4 117306.1 256467.7 490381.2 680787.7 0 244711.3 378636.4 263112.6 193339.9 356366 376242 449939.2 987587.1 374554.3 356470.1 503194.1 453195.7 226722.5 288801 329414.9 116219.2 194112 355572.9 244919.2 150603.5 481293.3 98277.1 191213.2 416307.7 0 606020.5 594695.4 0 666658.6 0 376427.6 323845.8 854175.8 822967 708430.8 1052970.3 500498.1 174659.5 327629.4 172799.8 566737.9 357222.6 330740.4 0 0 0 833531.3 410889.2 300025.9 472430.1 0 277618.4 545294.1 0 0 169894.3 657721.1 383413.7 554795.4 493452.8 514156.9 527639.4 520101.1 0 247922.9 1263652.3 90963.6 256129 324231.2 778335.9 0 426389.4 807167.3 180476 0 1057592.8 227042.7 0 392017.5 281496.3 0 385065.5 304430.4 430018.3 455321.4 474290.5 0 250251.1 396658.3 241407 444351.1 448568 252776.6 0 417450.6 395250.6 349580 0 399362.2 297844.3 337838 0 387647.7 559914.8 382281.5 448647 234021.2 539.3537_295 C04103 13-beta-D-Glucosyloxydocosanoate M+Na-2H Unique NA 539.3537 295 4 539.431_257.4 0 455184.1 0 0 1854836.3 14537991.7 2795262.1 549445.2 4676826.6 8531080.1 3200156.7 4943534.8 0 1831215.4 3678543.9 263461.9 0 2797345.4 4910662.6 0 1115770.9 4194308.3 2017150.9 0 1509419.6 0 0 3727273.5 6137220.7 3512153.3 0 0 1723833.5 297056.2 4306053.6 1376215.4 1157394.2 701003.3 6575273.6 0 2122403.1 6098018.1 6419832.4 0 5777480.9 15244331.9 0 5852269.6 0 0 0 0 0 0 0 78311.9 37395.5 0 7858451.9 8382171.9 0 4370767.7 1933905.4 0 0 4953656.2 2764886.6 3145544.7 9475969.2 1610780.3 2802883 0 1654049.4 0 0 0 0 2623020.1 8498575.9 2343091.3 1396201.5 1691427.7 30437.1 0 0 1591339.9 0 0 7541728.9 0 0 0 0 0 0 5749111.7 11317808.3 0 0 362939.8 0 0 0 554457.8 5476442 3504425.4 0 0 8928499.1 4631385.4 2387241.5 2478880.7 2723473 0 0 0 0 2649253.7 0 7113054.3 1368669.8 4373570.6 0 0 4323573.6 0 0 1968420 0 0 137712.7 0 0 8413285 0 1194686.6 0 0 6685868.1 6916056.7 3923057.2 0 1220773 0 6949364.7 0 0 0 0 0 0 0 7762508.4 0 0 0 1132167 4012536.8 3759726.2 0 4580253.7 1125867.2 1207785.5 3219934.5 0 0 0 0 11681676 0 2066912.9 1530818.2 4444295.4 0 0 0 0 2081364.1 0 1957672.7 13180009.4 1955501.3 0 0 0 0 0 1302104.6 0 0 1054685.4 0 8951679.1 0 0 1395966.3 0 0 0 0 0 0 0 12653744.2 7638307 1524045.1 2820471.8 1787631.7 1649398.8 1754783.8 1273561.2 2988148.2 7419637.3 907211.4 1715501.3 0 0 0 0 7157913.2 0 3003697.4 0 0 11332803.5 1075614.1 0 942153.8 0 6037710.9 0 6070141.1 0 0 0 0 3137596.6 0 1692338.2 0 1170090.3 0 0 0 0 0 0 539.431_257.4 - - - - - 539.431 257.4 4 539.4945_260.1 0 0 0 0 0 0 0 0 0 2515122.1 0 0 0 0 0 0 0 0 0 3076127.9 6758874.3 0 0 0 2249765.5 0 0 0 0 0 2425349.8 2019979.4 2737502.2 3854279.6 0 2078546.1 2150086.1 0 0 3212852.1 0 0 3962630.4 2565667.9 3270259.9 0 2973446.1 2781877 2369798.4 0 0 60104.5 1004447.9 735259.5 1032674 248286.6 3217922.9 2557669.5 0 1056431.4 792792.3 2554600.4 847654.4 687683.6 3276729.2 3086065.5 0 0 3926469 5254053.8 3145063.7 5422050.4 1065537 3851184.4 3931845 3268527.6 327010 1422089.7 6886303.8 6340178 2873941.3 3471630.3 4252800 2994966.9 1685439.3 0 3513559 1504861 3768812.5 5183106.7 528524 2728996.6 1948376.6 2624721.9 6534898.6 9292390.1 12731998.6 4259927.1 4469418.8 2188095.9 594853.8 1916099.7 1972294.8 56123.6 8101818.6 3010736.3 4485625.7 2955239.9 6666394.3 5556272.5 809932.9 3076596 3486057.3 2441444.8 12887659.7 337096.6 5940089.6 3078258 4633407.3 3743559 0 6429693.5 3527594.6 2720651.8 4947093.6 7690498.7 4830252.3 913809.7 3967177.3 2503351.9 113960.2 9317536.1 4479429.6 5174653.2 1470206 1315052.9 2236345.3 0 2686956.8 6197657.8 324932.1 3041008.9 0 0 1786194.8 5790709.7 4928899.2 4957814.4 1240686.3 1389108 3528762.3 3490000.6 0 535744.8 7817210.6 4060.2 3367247.9 2268504.3 1565418.9 4978145.3 1685046.3 204663.9 2410952.9 6991450.6 3501602.5 7269593.7 4628678.1 4823958.8 0 1980885.2 2678874 204916 1147536.1 3901648.3 2462703.4 1002398.6 9795054.3 589298.2 8382099.9 1810667.9 0 50218.8 1173091.6 6751448 6292081.1 1954577.1 2245219.4 835143.4 835864.2 4210947.4 0 961826.7 4380248.1 6636078.2 6854795.9 427495.7 5036773.9 5004635.2 698989.9 620309.2 2479940.4 2317935.8 7279900.2 5062489.6 542137.3 2477505 3673826 0 0 2300951.3 1090976.8 3466825.2 3062322.8 0 3321726.3 1491794 12259208 4073295.8 2572561.6 1503201.6 9668062.5 2372542.8 2559434.4 2268304.2 4559954.2 3533022.9 1266116.8 760118.5 4307832.3 2057258.9 9662152.2 3741507.7 1417844 3231896.1 0 3248177.5 0 5798533.4 3187487.6 4164625.3 0 4483099.4 540391.6 2242492.4 2360786.2 373659.5 1319402.2 539.4945_260.1 - - - - - 539.4945 260.1 4 539.5466_196.4 136537.4 72964.9 85521.8 132102.1 75598.3 0 43003.5 143229.2 0 0 0 32520.4 47254.2 52138.9 49964.6 72808.8 40914.3 52482.1 0 57350.2 0 0 11592.7 39497.2 44289.5 64195.2 65568.2 0 0 0 0 74828.5 9077.4 0 106988.5 0 38022.4 0 84826.6 57454.2 0 0 0 43263.6 0 0 0 0 45898.5 26058.2 115484 74006.1 97724 0 0 68443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86889.8 81062.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78488.8 43690.6 35166.2 83063.8 74289.1 107199.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539.5466_196.4 - - - - - 539.5466 196.4 4 539.8088_30 2243531.7 885717.1 2010779.2 3802808.2 2031190.2 3710080.6 2546857.2 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787259.5 0 346667.5 668696.7 0 0 669677.9 0 0 0 0 0 253124.9 337910.3 326786.2 363127.2 379488.5 0 0 1500155.3 436311 496911.4 0 433557.8 0 0 0 263922.6 455741.3 0 0 0 0 415407.1 0 0 583895 334130.4 286215.6 0 468737.8 875729 271820 0 277453.8 0 0 558932.1 488517.1 0 433288.4 0 498302.3 392746.1 0 0 0 0 0 0 332661.3 0 997574.1 337499.2 465855.8 329436.3 0 0 0 0 442709.1 0 0 0 247981.1 383759.3 644695.5 0 0 215969.1 0 0 0 0 773813.9 921427.4 0 119892.3 512331.9 0 690843.8 0 319659.6 0 542946 202319.4 0 258825.7 584475.6 0 0 0 259709.5 0 0 0 0 0 0 0 0 389085.2 335802.9 0 0 288078.5 0 226749.2 838392.3 1161411.6 306735.1 746206.9 242701.4 0 0 0 0 0 0 0 0 0 0 0 0 302582.9 0 0 0 0 246456.1 0 0 0 556946.9 520051 0 237454.3 509472.8 784331.3 0 203530.1 0 0 359955.3 542.2502_189.8 C08679 Deltaline;Aconitane-610-diol 20-ethyl-4-methyl-78-(methylenebis(oxy))- 11416-trimethoxy- 6-acetate (1-alpha6-beta14-alpha16-beta)- M+Cl Unique NA 542.2502 189.8 4 542.2688_34.6 0 0 0 0 0 1047764.7 0 0 1295158.8 831779 0 0 1333047.9 0 0 0 0 0 916480.7 1310789.3 0 0 0 0 0 0 0 0 0 0 1515883.7 0 1046062.2 0 0 1422814.7 0 0 0 1185327.9 901424.7 914907.1 0 420186.7 959511.9 1132858.9 0 0 0 0 0 0 0 0 1109479.8 0 891093 1206043.6 0 0 0 0 0 858199.4 0 1051067.1 1183010.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1248530 0 1890328.4 0 0 907960.2 0 1356776.5 0 813095.1 0 730991 0 0 0 0 0 0 0 0 0 0 0 0 320185.9 0 847396.1 0 0 1320488.1 1430696.2 0 1374684.1 999165.8 1072468.5 0 1056676.8 0 0 0 644554.1 0 1237127.6 0 0 0 1625669.3 1235169.7 767348.7 0 0 1534234.5 1196045.4 1278562.4 0 1251338.9 0 0 0 0 0 0 0 823083.2 981075.4 0 0 0 0 0 0 0 1663863 0 0 0 0 0 0 0 883725.3 0 571528.6 0 1083580.5 0 0 0 0 0 0 0 782317.1 0 0 0 0 0 0 0 0 0 0 0 1302066.4 1096588 0 0 0 0 0 0 1635953 1256498.2 944636.2 0 0 0 0 0 0 0 824122.9 0 0 0 0 0 1041715.5 901870.7 1630425.5 1248797.3 0 0 0 0 899165 1761981.6 0 0 1189171.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1095906.4 0 0 0 0 610203.6 0 0 1038581.7 0 0 0 0 542.2688_34.6 - - - - - 542.2688 34.6 4 542.3367_215 141540641.3 146885132.3 172776871.8 178409120.1 83066011.9 87237122.4 95645121.1 135918549.7 111971806.1 129783355.9 120156426.4 111675927 98275752.1 119914688.2 109326315.1 110840468.2 107780364 106430238.4 153617271 131500970.3 103547517.9 119114710 102498658.2 104978272.7 123887424.9 208517403.6 218078402.5 128239420 124303339.4 127080745.7 117803643.5 162570653.9 110762599.8 102438933.1 116588314.1 108049207.1 104375000.3 115997252.8 150939467 133383295.6 115753560.7 133653305.3 98807911.1 119350603.1 146194758.8 121512726.1 133962817.5 142558949.7 199643067.8 204179000.9 213308041.5 166847685.9 192398034.9 176997186.8 124692292.4 156088043.8 107941655.9 113393544 79371016.8 79185638.1 145696590.3 121330258.7 150426597.9 122563510.5 147331539.3 115546481.7 142574916.1 91213843 74726317.5 96532484.8 119119967.1 114716043 100483033.3 107032417.6 191832772.2 202257067.6 108519737.6 104217625.2 139166851.2 104220877.7 144918667.5 96925238.4 148496222.2 92629746.6 129252321.6 148819077.3 125141922.2 158128513.8 103813251 92998365.5 142792995.1 148958062.3 117465273.6 111041745 98723395.3 138213254.1 120495735.5 198407618.8 206860216.4 191293431.9 176321233.2 186257215.7 193071943.7 97912105.8 129264916 133176147.3 128658757.4 129641185.2 116038964.7 133921603 103183834.4 125325194.8 106505301.4 141139082 116146102.3 122274675.7 121642716.8 115463273.2 137068403.2 111324836.9 153267994.6 115159631.3 137600592.3 198565561.4 125721684.5 165030922.5 131933785.2 130402508.5 117686386.6 128602490.9 116629028.5 118697803.9 144421514.5 145059733.4 108771467.9 125425865.3 132919047.2 37727357.5 111186321 137837143.3 118534004.1 135683754.3 151493011.2 138747404.5 124457083.9 151119277.3 201116676.9 202454561.4 161513993 176363267.6 192492621.5 185563719.5 103767082.6 128445457 96902535.3 110058274.1 107255630.1 107167050.4 92222578.3 135766591.2 132948950.6 129265776.8 106250618.6 87783224.6 170567450.5 119277195.9 91139453.3 110431287.5 97632841.6 103982317.5 87598022.7 99484676.5 127801474.5 215484216.7 193820060.6 146204728.1 104790918.1 147226557.2 142918612.3 118122939.2 98103725 131137337 103835654.8 132142611.6 125117065.2 101685149 187140253.9 111759232.3 147081821.9 101687122.1 136918224.5 96086150.3 138233313.7 135539870.6 148831373.7 124421312 227372027.1 160851547.3 183861102.2 174073859.9 186482153.4 189649615.3 123675139.4 85244738.7 123153846.1 136470561.6 96769084.6 115338231.2 108264786.8 85344418.1 125073632.4 120543998.4 129319435.7 130463683.2 124371672 110813412.1 97733602.8 138293986.6 117373862.4 116007631.5 111554826.8 104178995.5 194595814 193491143.5 75102992.2 139295498.4 126825581.6 124796619.1 87627517 137985365.1 126110024.5 136071817.1 132628759.7 90220693.3 61736353.5 108680568.4 149963966.1 160764098.4 106671406 105916531.2 163556402.2 140594983.7 124603250.8 201751072.6 194093243.6 205885725.5 154965827 542.3367_215 C11296 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide M-H2O-H Unique NA 542.3367 215 4 542.4937_19 246542 121900.6 125390.6 160100.5 120659.6 142485.3 1391460 356396.2 91226.3 160431.4 183869.7 196366.5 169978.8 145498.9 162404.5 142436.4 173918.4 194225.4 145386.7 144718.6 244224.4 129013.9 217054.3 218276.1 157457.7 159787.9 0 88250.5 148660.6 197100.3 152480.5 161237.7 210484.8 411039.4 245674.8 204145.6 172796.5 139811 139888.3 173381.6 135322.3 310529.3 373518.7 168091 147179.5 182447.1 149722.1 162089.5 197540.4 295016.8 0 0 0 0 60093.8 700932.8 160205.1 183706.4 99864.2 560839.1 213019.1 66358.5 146773.1 658112.4 154683.1 202074.7 190376.8 203617.7 249590.1 162728.6 115631.7 95013.8 270847.7 140721.6 0 0 595871.4 836440.3 169426.8 62029.6 207134.5 225644.1 111709.5 180353 66558.3 157641.3 223820.5 110169.7 158456.9 68949.8 99985.7 92570.6 124547.1 168424.9 167788 147826.9 100774.4 0 47640.4 0 0 0 0 163502.7 184579.8 99706.2 203739.7 75869 190645.7 652060.4 200840.2 67335.3 178583.6 23987 179250.2 99052.4 177813.5 139839.9 83699.2 527903.3 119899.9 267746.4 107363.5 0 157432.2 129578.5 148320.3 96612.2 158920.9 133064.4 142407.1 125576.9 218139 211046.6 561138.7 204636.5 980603.3 0 145420.6 194783.1 217799.8 133813 46658.3 262339 202281.1 255183 0 0 0 0 140685.5 1081037.9 113384.2 125794.8 105475.6 171167.7 176896.8 76110.2 171410.9 173791.3 233945.8 206915.1 243376.4 207200.4 148313.3 235272.4 129786.1 201492.3 233347 224012.7 356298.5 202078.4 162088 104537.2 115233 193492.8 165638.8 184404.8 139573.5 148217.8 168289.2 121325.2 177076 154468.3 154375.2 109396.6 94779.2 650483 220434.8 226403.1 184114.3 72380.3 730760.5 211023.5 247126.1 66054.4 58857.4 0 0 0 0 0 112747.3 224973.1 186090.7 206019.3 158498.9 204541.2 217886.5 188000.3 77277.4 573416.5 193497.2 146231.9 129792.4 189954.4 149444.1 0 148115.2 208770.2 142057.5 210470.7 0 0 106841.2 68238.7 139412 220337.5 135345.9 270266.9 149717.7 163171.7 151708.5 175074.4 0 325174.3 183509 859808.6 141146.1 186630.5 211582.5 568068.8 80068.3 398858.1 659945.2 118319.8 139328.1 542.4937_19 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670967.3 354561.9 355293.1 636742 734663.2 448080.3 357583 679305.6 631164.4 679144 183986.2 1146096.4 274941.7 0 0 596620 1017601.7 707259 563735.7 643205.2 882244.5 245620.4 653713.4 698190.2 395620.4 655043.7 572932.9 649863.9 955475.3 0 1026243.3 617284.3 862056.9 913814.9 772614 300384.5 0 0 0 0 0 0 595255.1 244853.9 312085.3 550703 647875.5 610411.1 1076238.1 1014625.6 702932.9 379712.5 786802.5 828950.3 629528.8 524193.7 750216.1 650194.6 534342.6 877054.6 0 521638 0 0 981305.3 557110.9 819900.9 1712763.3 590696.5 635080.2 1003882 778533.9 552487.9 517216.6 380397.8 622845.5 385399.7 690945 539934.4 390308.9 801849.3 577072.7 503418.2 481688.4 521451.6 0 0 0 0 0 0 920130.3 681712.8 658107.3 852478.7 478980.1 1132098.6 749953.9 827093 659621 749821.7 606085.5 762595.2 426011.4 816640.9 660331.9 414859.3 616412.3 812331.7 1099616.5 538863 0 626516.5 258015.1 1485947 900535.7 406217.2 799867.7 495539.3 526645.9 603474.5 381849.3 210220.2 304131.6 506269.1 371208.4 602298 349058.9 437579.6 487793.1 499250 939754.3 724805.8 779381.3 0 0 0 0 0 0 513213.6 244801.1 1263477.3 709703.3 496857.7 526612.3 626190.5 926927 543395.2 468703.6 873757 869535.6 0 1397501.3 695280.5 0 596224.6 842194.5 700381.8 254685.8 682979.5 0 0 400052.9 352972.2 384765.4 394245 544482.6 673817.2 421570.3 0 344445.2 602430.1 431845.7 807663.9 514195.3 733619.2 696932.4 532126.2 812127.7 0 736097.8 801668.1 826597.3 0 0 0 0 0 0 1088622.4 785781.7 0 403297.9 0 561658.8 468179.1 852919.2 0 559553.3 827803 535186.2 928873.2 472154.7 475959.7 606157.6 497147.2 729630.6 366786 512877.2 0 0 841523.2 407785.5 758743 564190.6 418255.3 585737.1 517726.6 448277.4 779097.6 288024.2 0 482288.4 586969.7 1181012.9 526004.3 600868.3 799844.9 477024 570238 0 0 0 1521770.7 542.623_35.1 - - - - - 542.623 35.1 4 542.7477_23.2 7830136 4269443 10289405.8 9081242.2 8825896.4 11795512.8 12840087 13994546.8 9606212.7 10094566.6 14196209.2 20005404.2 18970537.4 12795271.4 13955202.4 16980573.2 19793026.3 8745474.2 12239440 9855565.7 14608845.8 17242728.3 15552274.3 20243620.7 13933234.6 7833556.6 8946168.5 9129901.2 15713238.6 13654945.6 12911462.1 9048909.3 17230000.1 9864473.6 14146755.9 19904675.4 12662345.7 12813873.8 11629106.4 15708558.6 19075099.7 16057765.9 19381262.1 15277682.8 10210813.2 14398624.1 13450997 10719077.5 8726010 8743627.1 2790269.3 0 6263776.6 5671335.5 12007393.6 12702302.8 10495370.1 8329206.2 14627171.3 13053790.7 12833431 11782555.1 15885302.2 10344867.6 13625680.2 11105319.8 11231190 15297890.2 12358231.5 7605468.5 13014338.8 14180460.6 15277220.8 13181829.8 5247231.9 5683826.4 16167874.1 18761698.4 14302837.9 14550740.1 15034769.7 19857386.6 18285811.8 8925572.4 15472855.8 14723599.5 13724816.6 19197062.7 17154936.4 12895622.7 19537801.4 14599928.9 8182966.8 17716161.1 9898525.6 18179758 15866703.7 6698167.8 6637879.4 0 4417011.9 4046539.2 4413914.3 10668863.7 12971092.6 15175780.4 12393201.8 14296875.1 15493255.8 15136346.3 17248788.3 16579033.8 17013295.1 15478554.7 14977343.5 13903167.3 17285825.6 15691633.9 11981571.5 15021570 11063442.5 17478068.5 14303585.5 5075073.2 14971240.3 16935914.7 15484628.9 14240300.9 16670559.1 9338304.9 13972102.6 16342910.2 10826748 11324017.6 15364955.4 14960027.4 14370180.1 10422484.1 15224094 17074548 11074847.5 12326519.8 15280138.3 17572983 16774489.2 12931633.3 8580725 7507751.7 1058023.2 2850000.2 7823724.1 6306173.2 12750574.6 12462651.4 11877644.9 15157267.8 16092502.6 15378010.3 10794965.2 16131112.9 13195080.1 15540593.6 16393837.5 20016588.2 19565327.5 18094524.6 17481108.6 17791095.4 19301865.9 17237378.4 17854243.7 15871650.5 13215438.3 7770568.8 6211036.5 13078640.5 13155686.3 15360832.8 11525925.8 15069037.6 12727845.4 13814696.8 17537268.7 11391200.8 13612955.6 15955898.2 15785392.3 9648428.2 14482783.9 12073798.9 11583351.9 13860583.7 12897496.5 12014159.8 8348337.2 11337798.8 7797878.5 5556996.5 2223652.2 686728.3 4902887.6 6975833.9 14136564.3 12086902.6 15447783.4 12049807.6 14621858.8 9855313.5 11945178.8 20244721.7 15598819.2 13126953.2 15660230.6 12109569.6 11657406.1 11018855.9 14300370.8 12282497.6 15813905.1 15867405.2 12067559.2 14116262.4 7702994.6 7061963.8 13003967.3 16231576.2 17328419 15995160.2 14084301.8 15906265.9 15796954.1 8821949 17350744.6 16645021.4 0 16807614.1 15069374.7 15179402.2 18208491.1 16915397.8 14175780.4 14004458.1 15569501.4 4085487.2 4443594.1 0 16294606.4 542.7477_23.2 - - - - - 542.7477 23.2 4 542.7651_26.8 13433154 3242670.4 4753779.2 2135026.1 11373724.3 8131473.6 11781684.3 10170502.4 15019003.2 6258359.1 17438168.3 11859141.4 11623138.8 9816715.3 20437116.9 14810629.5 6223985.3 11852669.1 14593244.7 15356315.2 17022871.4 16585924.3 9945460.1 12730377 13180320.6 4607084.1 0 7473757.8 9133960.8 13635230.8 8162193.4 12937335.7 13660674.3 13373790 8485464.5 10282034.2 10391644.1 12357530.6 8500962.7 18431297.3 18314598.5 23511860.8 13546375.6 8354718.8 11195124.9 12547730 6057258.7 12246162.9 1121069.8 3478314.2 2303818.6 0 0 0 16367990.3 14467775.9 12323457 16621761.1 12127776.1 14453183.4 15369007.3 7970045.1 15314665.6 11394010.7 4681924.8 13742395.7 12839581.5 7659663 11574018.8 14859960.5 5420262.6 3922789.3 5802672.9 12982825.3 0 0 5815020.1 9253849.8 6402606.5 6243188.8 7485809.4 5932236.1 3567739.3 19244515 11488658.1 7210093.6 12018942.7 10283834 6786413.9 4272602 16066547.8 17112005 3859112.8 8975659.8 12402941.8 18307830.7 17854926.5 0 0 0 2412010.8 0 0 11098118.5 3845732.9 7764444.5 9059900.9 8629658 5605737.8 14491823.6 15778575.8 6262905.9 19221173.3 15352142.4 12236320.8 15290853.4 7450021.1 19454394.7 14829628.4 6469620.3 14609194.9 13121540.9 16947225.3 1551816.1 20734447.1 9790079 9240681.7 4524730 9993668.7 7352383.2 12819868.2 4688329.1 11067951.6 11210086.6 14001756.7 10719727.3 19175057 0 5873307.2 3468768.6 14932900.2 18944397.8 7782496.6 12555033.6 3953309.7 12151700.7 0 0 0 0 0 4425063.9 8860143.1 15258231.4 14308717.8 6539814.9 9337748 15236164.9 11602413.9 12692686.9 12162771.6 3556989.8 9762278.3 4095948.6 14529844.3 18207764.7 25091721.1 12412494.8 11781307.7 17873806.7 5433796.4 21695937 11006906 3698884 3033387 13814565.3 14327668.8 14416626.8 12501030.1 15153458.7 14101000 9157233.1 15109223.3 13837426.4 5793604.8 6107682.6 12664352 9843089.4 7642703.5 13502665.7 10433864.4 7995835.2 5958050.7 8118895.2 14482965.6 16273995.3 3608216.7 2336663.7 2599747.8 1641801.5 2136022.8 0 8804923.8 15508251.9 4882327.1 14384689.8 7376523.9 13002797.6 7963510.1 10384340 17533565.2 16355442.5 6252732.8 12365878.7 8451663.9 12707274 15572761.9 15121529 3748690.9 7482676.8 9117629.4 9382012.1 0 0 13192590.1 13686309 11091229.8 8864913 16028077.7 12374131.7 15912381.5 6449359.6 16508546.5 22712328.1 0 8943048.3 17097056.8 11055816 23080082.3 12078823.4 14583507.4 8653454 10848306.2 5214547.7 2120645.1 1498069 16290422.3 542.7651_26.8 - - - - - 542.7651 26.8 4 542.8291_25.9 0 1059606.1 1575656.1 1818280.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207715.7 1416719.6 3366933 0 0 0 0 0 0 0 2049365.9 0 0 0 0 0 0 0 0 0 0 0 0 1994215.5 2340555.6 5612673.2 6842048.5 1438781.2 1701358.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2638707.6 2836124.8 0 0 0 0 0 0 0 0 0 235701.8 0 0 0 713398 0 0 1779305.7 0 0 0 0 2405000.8 2105223 1438706.2 6298081.9 2041868.2 1848326.8 0 0 0 0 2724051.6 0 0 0 0 0 0 0 1674019 0 0 0 0 0 0 0 1400149.2 0 0 0 0 0 269503.6 0 0 0 0 1062403.1 0 0 0 908209.5 0 0 0 0 0 0 0 0 1133049.8 3992135.1 5651655.6 3878526.5 3548551.2 0 496411.7 0 0 0 0 828840.9 0 0 0 0 0 0 0 0 0 657225.5 0 0 0 0 2482846 3600196 0 0 0 0 0 0 0 0 0 730114.2 0 0 0 0 0 0 0 0 0 0 0 693992 368926.4 4032751.3 2744894.5 1029685.9 1853540.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057602.5 1019053.3 0 0 0 0 0 0 0 1054252.3 0 0 0 0 0 0 0 0 0 0 0 1344368.4 3536984 7317465 0 542.8291_25.9 - - - - - 542.8291 25.9 4 542.8439_19.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1280496.2 0 1142239.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762426 2570496.8 3400505.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3499118.4 0 0 0 0 0 0 0 0 355604.7 0 0 0 349252.2 0 0 0 320355.4 0 0 1453269.6 0 0 0 3763063.5 1415491.9 2904901.7 0 3261083.3 3147798.7 2002657.6 0 1981947.8 2396918.3 0 405349.9 310246.7 2377459.9 3143060 304476 0 0 0 1663720.9 0 0 0 1800233.3 0 0 0 1707936.5 0 2756657 0 0 0 1099367.8 385695.4 0 0 5622040.9 335888 0 0 481178.8 1339516.5 336279.8 2063744.1 4275985.8 3784352.9 2164194.3 351856.8 0 5836318.5 567790.4 1748486.8 1541622.7 883673.2 2308980.6 1978940.3 0 0 978788.1 3713705.1 4527746.1 0 4437159.9 2418274.6 959503.3 0 0 0 0 1990003.6 3494936.4 0 2643232.8 2061974.9 0 2016003.3 2155455.5 1557312.6 1544740.8 3218276.8 0 4676909 2991338.6 1749499.2 632701.3 3876992.3 3642161.1 0 2322851.4 3408541.8 3066712.7 989895.3 5355463.6 0 1643549.1 1979609.1 1762950 905979.5 884127.4 1535101.8 0 2970174.2 490706.3 875242.8 0 267385.5 550215.3 1221829.7 2840676.6 1064199.6 0 0 1111178.4 1814518.9 2157676.6 1251615.9 2062446.1 219701.4 0 3254483 1852910.5 0 4161236.3 329592.7 3066724.3 557958.8 530228.2 759103.8 4106959.1 3220893.8 874823.1 1161049.8 3529039.1 2941799.2 871861.4 2653692.6 4611417.9 0 0 4080235.4 4010263.8 4832807.9 2541633.7 2708781.6 1337780.4 5507089 378451.6 1713143.9 2535313.5 5067016.6 542.8439_19.9 - - - - - 542.8439 19.9 4 543.0304_40 632289.8 0 0 0 818158.8 862794.8 978780 761416.2 1524392.8 1079442.4 2227013 2049726.4 1068332.2 1629474.1 1354400.8 1822726.1 1338217.2 1514904.7 1767872.4 665437.2 989789.1 1082656.3 832365.5 2548683.6 297427.2 0 0 1052274.4 991627.4 1969473.3 1419028.7 805621.3 1153278.1 1033096.2 2305244.9 886326.2 2631740.1 462731.8 2655836.4 1654250.7 2197815.8 1978690.9 1465354 768886.8 1341256.3 860736.6 1527537.9 2247921.4 0 0 0 0 0 0 2330723.5 722907.5 1567763.1 1516284 713779.7 820648.9 1881076.6 1683345.7 468882.3 2056780.8 1593291 1275793.1 1340343.9 929094 1004228.6 0 1434385 815616.5 1304967.2 0 0 0 1162663.5 1673691.1 1297629 636523.5 2346139.5 672711.5 1016738.2 992784.6 1567303.9 1333285.3 1375440.4 965714.8 1064021.7 269026.5 2271588.5 3186251 1123220.5 0 794206.5 1280534.2 0 0 0 0 0 0 0 985388.9 951196.8 1986942.1 851713.7 461267.6 784299.5 1118725.7 0 1859161.8 0 1018334.4 2103865.7 590388.6 1792719.9 1694109.1 767521.5 1244303.6 924760.3 1613023.6 2252774.3 0 898878.9 710359.1 1842761.6 1596678.9 2484395.9 993505.3 1953756.7 1885744.6 1680227.5 2542946.7 1086069.6 2031592.6 1091512.2 0 1028584 870829.6 2057260.5 545386 775458.8 1250637 2216882.7 347985.9 0 0 0 0 0 0 701834.3 1084260.5 2487934 1735487.4 1495529.6 2517313.8 1723000.4 872600.7 1883897.1 1495008.8 641633.6 1132881.9 3014145.9 2007022.7 819828 1861467.5 1318971.6 1479866.8 679710.5 1626999.5 1921983 0 0 2311433.8 411533.3 485128 553075 964755.7 1183897 1062414.2 1757274.9 1800957.8 1129231.3 1542185.2 1215643.2 1524472.9 386031.7 1058209.4 1250664.9 1337310.1 932188.3 1349176.9 729915.5 1150382.7 0 0 0 0 0 0 365787.8 1766574.3 1840643.5 670854.6 987464.2 1136155.7 735383.9 0 1436196 1339186.5 0 1009759.8 0 1204522.9 1328697.3 587087.3 664444.5 1832714.9 2304679.5 1012531.6 0 0 1586481.1 1483177.1 2410092.6 0 832718.4 1563286.5 1818485.7 1364475.7 1070506.1 700848.8 0 1520975.3 873609.9 2143424 0 1330868.1 798512.7 2020290 2871169.2 0 0 0 749560.8 543.0304_40 C12048 Griseorhodin A M+Cl Unique NA 543.0304 40 4 543.1267_48.5 91027.4 0 0 0 124088.3 152092.3 100588.5 110209.9 156314 141719.6 173679.1 262094.4 109873.9 142151.8 0 125219.5 145413.5 127656 177211.3 105380.2 136913.2 189665.7 94631.8 147870.6 0 0 0 170971.8 229359.5 0 161741 100396.5 0 111578 225218.6 99584.2 151959.5 110073.7 249010.1 128821.6 206205.2 316025.7 115482.6 0 0 0 190753 231496.2 1073087.4 0 0 0 0 0 142678.5 0 116294.4 177727.4 105566.2 103931.3 267294.2 0 0 208554.7 394947.4 77230.7 134213.9 0 0 0 45877 0 101503.9 0 0 0 4316.4 136187 111327.6 208879.4 140941 0 0 60422.6 86871.5 239631.3 87001.3 0 106920.3 418969.8 329357 126099.7 675288.9 0 0 0 0 0 0 0 0 0 0 281866.9 812384 252306.5 166201.5 0 0 230615.8 442498.9 176463.7 130635.7 111030.4 311709.4 0 137560.4 63906.3 0 62223 157189.2 230247.4 120590.7 0 89665 58537.4 270100.3 106450.6 93967.4 0 154112.9 73988.8 125527.7 125293.3 214750.2 0 94716.9 0 147307.5 91663.5 127445.6 0 0 104917.5 164923.4 113900.5 0 0 0 0 0 0 458110.2 27821.2 0 35237 151920.8 361198 309513.1 103872.9 235011.8 118303.7 0 24703.9 0 147595.6 0 140260 157372.9 97695.8 66151.7 151579.7 220430.3 0 0 99384.9 0 187750.4 177438.6 161898.6 0 100339.4 106047.7 0 216661.7 140924.5 0 113663.7 0 38043.4 90497.5 290250.2 792075.5 296807.4 185319.4 90623.5 0 0 0 0 0 0 0 161326.5 228778.1 42140.1 8622 0 0 0 444582.9 0 0 256760.8 0 43835.5 0 0 0 337810.5 157513.4 441003.9 0 0 212972.6 110715.5 0 0 0 79420.3 189554.8 29983.4 0 0 0 31787.8 37899.1 300726.8 0 84269.6 0 230321.3 305449.1 0 0 0 0 543.1267_48.5 C00509;C01263;C01592;C03567;C06561;C08578;C09047;C09614;C09751;C09826;C10228;C12087;C14458;C15567;C16232;C17673;C17775;C17776;C17777 Naringenin;457-Trihydroxyflavanone;(2S)-Naringenin;(-)-(2S)-Naringenin;369-Trihydroxypterocarpan;(6aS11aS)-36a9-Trihydroxypterocarpan;(-)-Glycinol;Licodione;2-Hydroxydihydrodaidzein;2-Hydroxy-23-dihydrodaidzein;Naringenin chalcone;2446-Tetrahydroxychalcone;Isosalipurpol;Chalconaringenin;Butein;Rubrofusarin;Butin;(-)-Butin;734-Trihydroxyflavanone;Garbanzol;374-Trihydroxyflavanone;Pinobanksin;357-Trihydroxyflavanone;Gambiriin C;Epiafzelechin-(4beta-8)-catechin;p-Coumaroyltriacetic acid lactone;Dihydrogenistein;457-Trihydroxyisoflavan-4-one;274-Trihydroxyisoflavanone;674-Trihydroxyflavanone;Toralactone;Gambiriin B1;Gambiriin B2;Gambiriin B3 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N;InChIKey=QMXOFBXZEKTJIK-UHFFFAOYNA-N;NA;InChIKey=WBOWBLGZAXVREM-UHFFFAOYNA-N;InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N;NA;NA;NA;InChIKey=VRTGGIJPIYOHGT-UHFFFAOYNA-N;InChIKey=BEMHMJYMGFZFFQ-UHFFFAOYNA-N;NA;NA;InChIKey=UQGVUYNHDKMLSE-UHFFFAOYSA-N;NA;NA;InChIKey=WEHXAEGTVPWKDY-UHFFFAOYSA-N;NA;NA;NA 543.1267 48.5 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 543.2555_122.3 0 215973.4 0 0 113858.9 151756.3 0 0 0 0 371041.4 49671.2 0 28735.7 0 0 0 135074.7 0 0 0 388967.2 139957.7 300371.8 0 239143.7 249350.4 0 0 103096.2 0 1148266.2 502978.6 0 96701 0 134894.8 0 84950.1 42639 0 128448.1 0 20025.6 0 0 0 0 0 135273.1 221795.2 5866.5 57383.8 0 669651 268468.3 15029.6 0 0 255991.3 137225.2 1076315.5 198725.4 460633.2 293675.8 99771.5 419922.7 81194 0 0 1321219.5 32688.6 0 0 0 41251.4 159836.9 0 89880.7 0 0 16638.5 0 11466.9 5204.6 251539.4 0 0 1044630.5 0 235815.5 0 139662.1 0 5408 0 0 39908.7 31630.6 26026.4 0 202132.7 0 50049.1 0 264726 175558.2 0 0 581101.3 0 0 0 192678.5 0 0 64582.7 0 0 241488.1 339557.2 0 0 153766.1 0 0 396854.4 0 0 156881.2 0 104001.8 0 216910 0 96712 238133.5 0 250988.3 0 0 0 0 0 0 0 0 274505.8 155476.9 88661.6 69859.9 0 1058513.2 84979.6 0 107301.4 0 85825 47362.6 0 0 40135.7 0 0 197832.1 0 0 0 19558.5 276731.8 0 0 0 133946.9 183028.8 0 150058 0 80802.7 186534.8 0 0 0 0 127427.4 0 0 0 0 0 0 89280.1 1133885.3 490516.7 0 71905 189909.9 0 116072.5 118565.6 0 120057.2 0 0 198562 113407.3 204559.5 101037.3 0 204037.3 105728.3 0 1757712.9 0 102111.3 0 0 116989.7 0 150518.2 0 110891.1 0 0 0 673483.4 0 92868.1 99656.7 0 102805.7 0 0 0 0 0 258714.5 0 172598.3 90746.9 121327.7 0 0 115256.1 118691.8 108677.3 0 543.2555_122.3 C07894;C09240 Procaine hydrochloride;Sempervirine 2M-H;2M-H Multiple NA;NA 543.2555 122.3 4;4 543.2848_239.9 320959.8 0 0 0 718256 0 0 0 0 0 0 0 0 0 0 0 968150.6 0 0 0 0 0 0 0 367087.1 0 0 0 0 0 0 0 0 0 0 0 499557.3 447970 0 0 0 0 0 0 0 0 0 0 0 287498.3 0 0 0 875754.8 198705.3 50473.7 0 0 823721 433217.5 0 446946.5 211059.1 0 0 0 0 0 343065.7 0 603454.3 0 0 0 0 0 1099104.9 421955.4 0 0 0 0 0 699116.4 479953.9 340086.6 0 422883 819262 951315.4 510920.6 0 0 0 0 0 0 0 0 0 0 0 0 130536.6 0 516808 532964.8 0 0 0 0 0 0 0 0 231703.2 483620.7 497961.4 0 1119906 337789.4 703645.8 0 303684.6 0 0 1052888.5 542082.3 562249.2 0 661545.6 0 0 759002.9 0 0 131447.3 1179832.7 143277.6 313619.3 960332.8 0 485028.3 857847 0 470812.1 0 0 0 502144.2 0 0 385073.9 421349.6 0 533642.2 142322.8 565814.3 155231.6 0 629632 319110.4 576325.2 312047.8 0 1249086.5 246845.9 226569.5 321899.3 686290.3 466338.2 349920.1 768107.3 870148.4 319892.9 298104.4 0 915238.4 0 876943 0 0 506680.1 0 225174.8 0 0 530430.3 0 293390.1 1060820 412012.6 688575.5 0 0 1956521.4 0 0 0 0 333913.6 0 0 365344.7 512292.3 607326.2 390961.4 380553.8 629550.7 425968.1 642159.8 0 617795.3 567862.3 572269.2 494791.4 0 0 393807.9 499563.7 520479.1 462767.7 659223 0 113300.4 519945.6 0 357581.9 265809.6 416031.2 406601.6 655497.4 0 399363.2 2155653.9 415053.3 1591979.7 970363.7 177882 0 769142.4 719494 213007.9 0 0 374769.9 353628.6 543.2848_239.9 C17861 Atractyloside D M-H2O-H Unique NA 543.2848 239.9 4 543.3391_214.5 20252896.5 19744727 24082209.2 23862164 11678580.8 11941305.2 12329172.2 19173619.4 16130723.3 17887259.3 15859443.3 15598337 13352861.7 16692723 15760995.9 15756367.5 15491665.9 14588365.2 21925529.2 18492276.7 14157067.4 17137733.6 14261245.3 15180995 17416630.8 29867665 29675152.9 17866024.7 16802979 18502688 16465911.9 23062982 15845171 14542189.8 27796240 15138006.3 15072078.1 16215019.5 21132249.9 18503709.6 16713626.2 18557172.5 14327198.8 17195208.3 20340485.7 17062035 18258457.6 20313599.8 28142817.8 27226756.1 28274784.5 22521948 26410957.4 25519680.1 17863612.5 21886541.3 15584524.8 16414541.6 11075364.4 11591660 21205226.3 17264864.1 21310131.3 17069208.6 20626730.5 16131118.1 20529772.7 12453804.6 10510534 13326982.7 17132999.6 16199952.4 13779686.4 15224159.9 27836576.2 28221073.1 15369814.5 14668050.6 20146153.3 14747361.9 20674141.9 13093489.5 21205668.5 13353135.8 18121478.1 21016710.9 17468878.2 22228954.5 14670967 12853668 20582137.5 20996268 16108447.9 15900206.8 13700185.5 20206479 17758689.7 28715307.4 27910506.2 26667504.5 25549877.6 25719918.5 26784929.8 13010989.7 17769514.2 18338845.7 17878650.1 17682610.6 15828279.6 18339188.9 13875983.5 17283324.3 13820429.1 19551130 12019870.9 16539319 16391969.2 15690132.1 18870419.3 14758827.8 21418153.3 16417291.2 19101667.1 28762312.3 16927551.6 23045565.5 27772164.4 17754400.5 15745489.5 17507823.4 15754600.5 15723656.4 19843961.2 20318723.1 14920623.2 17014016.1 18225012.8 3005379.6 15154033.8 19028876.5 16031357.9 18698375.2 20607898.3 18852993.8 17845695.8 21472098.1 29512006.1 28911147.2 23684428.6 25848787.2 27951502 26295331.5 14326548.1 17787151.9 18830946.3 15602253.3 14990732.8 15008867.1 13027314 18753327.4 18533797.8 17912527.3 14952456.7 12145309.7 23123700.8 23213501 12535078.8 15534228.9 13710929.7 14574052.2 12193496.1 13976610.6 17868922.9 29595882.7 27681571.7 20638252.6 14216895.7 20500405.2 20064944.4 16280460.6 13696970 18150094.1 15024592.9 18072045.1 17148002.8 13957771.6 25207028 15226639.6 20387451.5 13935605.3 18931286.4 13767227.4 18778650 18258050.8 20451099 17885884.3 32311964.9 22133368.2 26189824.7 25119041.4 27558960 27365567 17253699.8 12397784.5 17224747.7 18906364.8 13764419.6 16751520.5 15557037.2 12177572.9 17402124.7 16996265.9 17947379.5 18165539.8 17529482.1 15539571.1 13572551.5 19293596 16557764.5 16474934.6 15515335.5 14395942.1 27564184.1 27239884.4 10540657.8 19553593 17509452.8 16429500.8 12601153.3 19393498 18161295.5 19879844.7 18714169 12337146.2 0 14967355.5 20858717.6 23438173.2 14757514.3 14217177.3 23055671.6 18624307.7 17106300.3 29297063.8 28316302.5 28654588.5 13880125.1 543.3391_214.5 - - - - - 543.3391 214.5 4 543.4922_19 769374.5 108390.7 103949.5 132113.1 167154.1 739718 615065.3 106859.9 223168 129388.5 518284.8 344563 141144 181261.8 561979.5 211387 243611.1 231854.4 160109.5 260464.4 300165 210917.6 102591.5 247454 238471 139502.3 125242.3 139420.9 232566.4 268349.7 316147.7 184785.2 270585.3 250113 235943.6 185423.1 214672 216063.2 191958.4 247755.1 184838 218673.6 2663350.3 160987.3 120699.6 224244.4 238625.1 231672.2 686211.5 207271.5 108056.3 0 0 0 2010566.4 133138 209865.1 211831.2 583354.1 644007.5 263533.2 199317.5 384626.6 183876.9 486684.4 223836.6 131489.6 195111.8 258609.5 71458.2 188950.4 295713.3 116722.8 142126.2 0 0 133055.4 251795.7 225829.6 361234.5 170857.3 200529.6 105220.2 170191.5 668018.2 174160.9 176361 200314.5 1686721.6 507226.3 123190.3 413175.3 110801.8 95155.7 180848.8 100965.7 94389.5 3260.8 23742.9 0 0 0 0 172790.1 502875.1 151670.8 140044.9 209306.8 196129.9 34304.7 227242.2 94767.4 58367.6 74384.9 172033.2 108926.5 242763.1 229442.4 149286 217563.6 155169.1 253949.4 79991 819094.2 184690.9 152990.5 1636826.1 117331.3 765364.2 294500.2 360287.3 1777577.4 155018.6 862899.9 205951.4 193614.5 167667.2 0 144249 177355.2 135958 173172.4 179702.3 154829.3 199712 352634.9 0 0 0 0 47005.9 574306.2 151889.3 176000.8 427482.1 128633.1 193045.3 77696.9 187335.4 398917.6 151511.4 190949.1 169806.1 501055.5 289496 291348.5 200941.8 289964.2 270352.3 389855.9 116070.2 189615 183435.4 66495 105092.2 265371 129144.5 211851.9 183751.7 2300864.3 887557.7 810288.6 130402.9 72016 71492.1 544937.4 824620.8 272645 258150.8 501904.4 121481.4 211217.3 250189.8 259590.2 218036.3 159384.1 48664.3 0 0 0 2666066.7 150517.7 261026.2 892591.9 202224.1 277185.9 254535.4 249921.5 259399.6 246708.3 260065.9 234351.4 233011.3 231963.1 251359.4 195168.4 164115.9 547322.3 243796 239656.2 226288.8 244088.9 0 0 231924.9 263944.3 265704.4 231622.7 248133.4 228841.7 287940.1 132599.2 233522.4 199886.3 0 186815.9 238617.1 215249.4 234687.2 233246.3 228565.9 198800.1 231073.9 185592.9 152747.7 90583.5 218924.7 543.4922_19 C05413;C05421 all-trans-Phytoene;15-cis-Phytoene;Phytoene M-H;M-H Multiple InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N;NA 543.4922 19 3;3 543.7103_213.9 0 636430.1 771364.5 0 319589.4 0 0 0 0 0 0 0 0 0 0 0 280298.4 0 0 0 299482.5 0 0 0 0 844303.7 697795.4 0 0 0 0 0 0 0 0 727292.1 698748.7 805242.7 901815.5 716238.6 636645 649404.6 734041.4 728249.5 697013.1 0 0 0 528217.8 0 677283.6 782550.7 733182.8 640135.5 0 0 454414.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 893195.6 873514 365985.8 0 460484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646462.3 0 756324.2 697521.5 690293.3 508254.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884261.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747327.2 712112.1 497018.5 0 892603.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902279 744697.5 0 0 627247.4 676002.5 481426.3 0 0 414477.6 0 0 0 910644.3 0 732141.5 376551.9 0 0 0 0 0 0 0 663881.3 596453.6 785829.2 811394.7 781486.1 0 0 386607.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493790.4 775029.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413282.3 0 0 540146.5 769304.5 0 543.7103_213.9 C16528 Docosanoyl-CoA;Behenoyl-CoA M-2H Unique NA 543.7103 213.9 4 543.7279_29 2701648.9 1734106.7 12253522.7 1954941.3 2890734.5 2033569.7 2641100.5 2721244.1 2614724.5 2626658.4 2782784 2598963.8 2338050.4 2640474.9 3309130.9 2367063 2514172.3 2236055.2 2740277 2630696.9 2770731.1 2627538.5 2605432.3 2784305.3 2592840.1 2304232.8 2606577.2 3220881 2293774.7 2649263.1 2496415 2283759.8 2865458.7 2733786.5 3010991.8 2949318.8 2720726.7 2606220.4 2372720.2 2306514.8 3029664.3 3151413.9 2711880.7 3073934.1 2503591 2296440.5 2494137 2169421.3 2791029.8 1995376.8 1547406.9 0 0 0 3563394.8 3459701.6 3266179.3 3290829.8 3659282.4 3064161.4 2178122.8 3960661.4 2698982.5 3394255.4 2305416.2 3435636.3 2444277.7 2369970.1 3179420.1 4123643.9 1899731.2 2782953.7 3000889.7 4193289.9 2027707.1 0 3046001.1 2110318.5 3911881.6 2835873.1 3830046 3755509.6 2504013.8 2986438.5 2605306.3 2556550.4 3129988.6 3437989.4 2503067.6 1909408.6 1909572.1 2876336.6 2918922.5 3806306 5654914.9 2989012.8 2553233.5 1096543.3 2612926.1 1981722.5 0 226492.5 1503427.4 2751392.4 1977301.3 2176195.8 2972265.3 6216528 2173153.8 3067800 4043063.8 3168847.3 3429657.7 5407635.6 2226481.2 2236243.8 3669840.8 2402045.8 2622899 2805888.7 2715129.7 3345481.7 3032950.8 406928.5 2818100.4 3030894.6 2539496.4 2459573.3 3878262.2 1898155.8 2352634.9 2298278.5 3490078 3131802.6 2892397.4 3040591 3022933.3 533989.4 3083164.4 3072973.2 3576807.3 3782668.4 2214063 2496737.8 3208924.2 4856662.3 5228899 858744.4 285840.6 892050.9 850738 1329663.8 3168191.2 2069719.3 3684555.3 4695808.9 2172905.8 2167770.5 1266649.5 2315240.2 2469098.1 2392827.9 2433902.7 9678259.9 3234363.4 4359245.1 2282677.5 2497049.8 2943948.9 2898642.6 2861784.9 2820454.3 2714709.4 2334025 1817606.4 3243990.9 3390660.1 3336509.2 2899536.3 2986072.9 2855222.5 3463695.7 2669721.4 3635092.1 1730537.8 3110819.4 3000027.9 3122992.5 2898662.6 3453764.3 2894143.2 2705355.7 2604545 2584788.5 3682469.8 3454036.1 97632.6 1519163.4 914735.2 0 676592.8 925840.7 3566093 3410724.7 2139086.3 2938913.6 2479719.4 2678695.5 2203495.2 2312661 2643352.1 2840748.8 1465902.7 3504169 2319994.1 3822257.9 2938437.5 3047281.3 2532162.8 3083074 3547771.9 3368173.6 0 472656.5 3518439.9 3324368.9 3576864.5 2805538 3345364.3 3527905.5 3896132.7 2164706.2 4159422.4 3996776.5 0 3994803.3 3875024.6 4259064.4 4875858.7 4081616.3 4008259.1 4292277.4 4398625.3 0 0 1122867.9 4519349 543.7279_29 - - - - - 543.7279 29 4 544.2585_194.1 93416.8 0 0 0 0 0 37293.3 132303.4 67108.7 0 0 25740.8 22622.5 0 94844.4 0 31666.2 0 307242.7 0 0 101320.5 13730.2 61105.3 0 0 21128.9 0 12698.9 125946.6 0 140029.8 160683.3 36763.4 0 151820.5 19356.4 0 144182.8 21780.4 18460.4 77962.3 77471.5 0 92886.8 0 0 86273.5 0 0 0 29850.8 23450.1 30565.1 0 175799 0 0 39632 0 51927.2 225459.2 222841.7 0 183385 0 97338 0 0 0 0 38165.9 94101 0 0 0 0 0 41432.3 29223.1 50315.2 0 0 0 174435.5 41039.8 100315.5 0 0 0 0 0 35696.9 0 49981.9 0 0 0 0 0 58470.2 0 0 0 94742 0 70157.2 0 72430.2 0 80456.9 187246.8 0 128966.2 177137.9 67555.8 8532.7 47008.1 0 91110 8304.5 7823.1 0 0 0 0 45995.1 76015.4 0 0 67240.9 0 0 0 272180.4 32004.9 0 0 0 69463.5 0 0 0 36630.7 0 0 26543.4 0 0 0 0 89017.8 100786.3 34064.1 0 0 1165.6 232442.4 0 0 43906 78345.5 76549.1 0 54636.6 97730.3 121534.8 0 194944.5 22012.2 43545.6 0 0 66721.9 0 0 0 50829.3 27814.3 0 64389.9 0 0 0 0 151022 192099.4 47000.3 0 0 0 0 0 0 0 22746 52209.5 0 41588.1 0 0 0 15699.9 0 0 0 0 62046 0 0 0 87020.8 0 75582.9 0 187871.6 215946.1 84503.6 0 0 115713.9 0 974.9 0 141.7 206667.9 6232.1 0 58080.6 67768.9 0 50512.4 51454.6 0 0 170370.3 67555 114710.8 51960.1 38616 7498.5 84451.4 0 0 37261.7 0 128943.6 544.2585_194.1 - - - - - 544.2585 194.1 4 544.2662_190.6 7113552.1 4823380.9 5602681 5942604.4 5623239.7 5515760.4 9078355.8 7121555.1 7114547.7 8302143.1 8569695.6 5807199.7 6063978 5716119.7 7120770.2 7297253 7316823.6 6173082.2 10511191.6 6405168.5 6364365.2 10729263.4 9212504.8 7156581.7 6423944.4 6586160.3 6111885.6 23863949.9 10301557.4 6800072.1 7293698.3 9366216 8700494.5 6364101.6 6006960 7841960.8 6104543.4 6252138.9 9999237 6266356.9 7358317.9 6831572.9 7598607.2 6354032 8634039.8 7656555.6 7501243.1 9151888 6502496.4 6275669.6 6761414.5 3168635.1 5219428.2 6153433.4 6086013.5 13008305 6669925 7532884.4 6484275.4 6822191.7 9222430.4 11232241.4 13181528.9 6222282.4 11658260.6 7325985.6 6765827.2 4360815.1 5500388.7 4915553.4 9935469.3 8229507.1 4441093.3 5774702.7 5626610.7 5374033.7 7271041.2 6972870.6 11159322.2 4052847 12189245.6 8082021.8 5033553.2 7518372.2 8207036.9 7622980.8 8146748.4 6931315.2 5969002.9 9155970.5 11434870.3 12024299.4 14886561.5 6928599.4 7448751.4 10950836.8 6460252.3 5288110.2 5128616.9 5498035.9 3312519.5 5069578.2 5252062.6 3825821.4 10467109.7 10733817.6 7906274.4 5747965.1 10252894.6 6481776.9 7827282.3 13437611.8 7458734 10998275.5 9728363.8 5687678.4 4555797.8 6524505.1 4399968.2 6477465.3 7239301 6279814.8 10547192.2 6004588.1 5823500.2 8450925.4 16114507.4 10664745 11152589.6 7204815.6 8942862.1 5364461.5 6952967.6 11367908.2 7688323.6 7032010.2 7974847.2 0 7446798.6 11875540.3 4645864.2 7306264.4 9489026.2 7407372.1 4725158.7 7363300.2 5748781.1 5566415.5 4675679.6 4265611.4 5410318 4390712.5 8507958.5 2947852.2 13045030.1 7766340 9407910.9 6506555.3 4383079.9 5673597.8 5404035.5 8868600.8 11239441.7 7446540.6 5867601.5 7035114.3 7352002.1 7557482.6 13232469.2 9036402.6 7744670.7 11799166.2 5164092.2 5783821.6 6083140.8 9459053.7 9393833.3 6618823.9 4310763.1 5280868.4 12275627.8 4472535.7 8858071.1 9553606.8 5719286.4 7223822 11968615.7 10147012.3 4852740 6466086.4 11064055.3 5005452.6 10574099.5 8169918.9 9529475.9 6653144 8010835.3 8098892.3 4265904.8 6824936 5820781 5214971.1 7118342.7 8370464.5 8280308.3 7702900.7 5991051.8 6364874.3 7745850.9 6349622.7 11660481.5 18282806.2 7675363.9 13947371.4 6252627.8 5676330.6 6718130.1 6910289.1 4751588.7 7865118.4 7824523.9 6029112.4 6286492.9 5360341.4 7034347.1 10284218.6 7642864.8 6454327.6 4069870.6 7968412.1 7018578.6 10735552.8 6425552.8 4280063.9 0 5557460.4 9604729.5 11417400.6 6705737.4 4821589.7 9789574.8 12886551.3 7217773.4 6255094.6 4628945.7 6417022.1 9577661.4 544.2662_190.6 C08654;C08715;C10807;C10828 Acetylbrowniine;Browniine 14-acetate;Tricornine;Germine;Veracevine;Cevane-3-beta4-beta121416-beta1720-heptol 49-epoxy- M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 544.2662 190.6 4;4;4;4 544.2948_59.3 123127.2 178862.8 111251.1 33338.6 0 0 243339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511099.2 282247.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776008.7 0 85390 0 0 80246.9 0 162987.7 0 0 137627.7 149764 307904.8 417133.7 0 0 0 0 0 0 0 0 0 195014.5 0 253824 116912.5 173452.4 0 58184.6 0 0 107118.9 0 0 0 162775 104100.9 174121.4 142018.6 0 0 0 151858.5 0 0 0 0 0 221369.8 0 0 679168.6 0 0 0 0 0 0 254116.1 7551.9 269833.5 379734.1 105180.8 93027.7 0 0 223516.7 0 0 0 0 0 542909.5 0 0 0 0 0 177410.6 0 0 245430.1 0 0 162642.5 0 0 157048.1 0 77332.1 0 0 0 0 530937.1 0 85260.9 94100.4 0 407614.4 0 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77916.7 175070.9 135092 0 0 162862.8 0 0 245974.4 79144.6 110092.9 0 0 94471.7 250679.9 0 0 0 137789.8 161833.3 0 0 0 122952.6 189906 133391.1 81413.6 81609.4 0 0 236151 0 0 0 113360.2 0 0 53901.5 0 0 0 0 0 0 0 0 0 0 0 262878.6 272567.5 219572.8 108076.6 0 0 0 0 0 83425.7 0 104716.9 0 0 147081 0 0 0 183663.4 0 155135.4 101496.6 107008 0 162212.1 161136.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44409.1 0 0 0 0 182182.3 0 0 109583.9 67373.7 0 130599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133227.9 0 0 0 194197.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178918.2 275113.5 0 0 544.8305_143.1 - - - - - 544.8305 143.1 4 544.8788_25.3 2232949.9 1802889 2583642.8 1528290 2135380.6 2390691.2 2151591.4 2455213.5 1529192 1964658.2 1058229.4 1900948.8 2820002.1 0 2940805.4 1882970.3 2378658.5 2462150.8 1535325.3 2110871 1590575.4 909228.7 8083070.2 1327557.9 1434226 1424412.5 1384085.6 778106.2 2227832.1 1711220.1 2258056.7 2311276.5 1440181.4 2076791.2 644361.6 1072322 1284052.1 1475487.4 1861083.6 2477897.8 1014077.6 1368894 836942.6 1984003.2 0 2643188.1 1930246.3 2004475.5 1307262.2 1467497.3 1892033.1 2831603.7 2307677.5 1267243.8 2327580.1 1689105.6 1704120.5 2636732.8 2015235.3 2257393.1 3078945.8 1657353.4 3479285.1 2276004.1 2044875.3 213708.7 1790918 644082 2119446.7 1936421 1089590.1 1889476 1447501.9 571557.6 1229693.9 1650876.6 1819516.6 2711658.4 3251666.8 1665370.5 3975016.1 2685303.2 2078443.8 2236115.8 1712868.2 1805386.5 813906.3 607003.5 3133028.9 0 2271284.4 5398305.9 2652853.9 513110.4 656242.9 1070312.4 727975.6 743486.9 1242414.9 1747628.8 2323449.5 1321366 1075428 385573.1 2033538 2014003.2 2056564.7 3802444.5 1469886.9 1023401.9 1128426.2 2324151.5 2183000.8 2175011.6 1625564.3 1422520.4 1364557.2 1116737.3 2417514.4 447979.2 2196638.4 672945.9 1832429.4 758814.9 1524994.4 3701189.3 6291694.5 1092227.6 976973.6 2171753.9 1709327.9 1169761.1 1997992.5 2088583.1 2013679.6 792579.7 3468131.7 0 1766159.3 1746732.4 2166190.3 1766383.7 2624903.9 1844257.7 3182695.3 3435079.8 1728452.2 918287.2 2642006.5 2599987.4 501290.9 0 3680297.4 2828218.1 4334483.5 1756079.8 948073.2 1836073.4 2343138.9 2106508.9 690059.5 3373685.4 3346514.8 1319083.4 1214051.9 0 792710.2 1315430.1 652399.2 1544002.5 1756987.3 3333560.5 1017645.2 1986486.8 651649.2 2958443.3 1902998.1 1887300.1 1049480.3 2019739.4 1245363.1 369165.8 2335915.8 1069611.7 2242791.2 2047369 345730.7 3891921.2 355533.6 2104087.6 2852706.8 2221916.9 3245331.2 3144783.1 948650 1891393.1 553371.3 2790817.3 2058067.9 2437096.4 1484426.7 2167245 2014807.5 2624569.5 1544702.3 611017.7 1341701 2264483.1 1872995.5 1086064 2960088.7 1264746.9 674900.5 1212895.2 1083041.9 646357.8 1871198.1 392262.6 0 252771.9 3566530.1 2112227.9 981245 1030284.1 3028113.8 3051581.6 1322454.4 1666199.5 1277214.5 4448036.2 1824255.3 2669782.2 3358421.7 2434192.7 0 2071570.2 2264461.4 2659221.9 3446018.4 565614.3 698308.2 1659128.4 3323249.5 0 821623.3 2392713.2 3467949 544.8788_25.3 - - - - - 544.8788 25.3 4 544.968_164.9 33151.1 64826.5 177068.7 202331.7 122456.5 97096.8 96829 32857.9 76056.6 171440.3 137433.6 149306 34904.7 151475.6 105078.2 115834.6 171525.5 61322.4 121214.9 29810.5 73354.2 8229.1 58066.3 92867.6 107629.4 58407.3 101043.3 71958.4 46573.3 141655.4 25274.9 54081.4 110935.4 148467 138451.1 69569.2 121917.7 84381.5 234348.5 197792.5 103112.7 211104.6 50811.6 176072.8 95709.8 33198.9 60347.9 90981.6 72970.9 127774.4 162083.5 115834.8 274641.6 157043.9 95845.1 76723.4 63664 96971.2 108007.1 124155.2 118918.3 39291.7 175516.5 88116.1 63446.1 54730.7 88131.7 88494.5 53673.6 88115.4 57558 55208.5 93864.3 117085.3 217752.2 199864.7 88711.3 93424 51475.3 89528.9 120482.8 68577.9 78465.1 53506.2 147303.7 47834.9 31708.7 43839.2 76252.3 132301.4 109644.1 29494.8 185134.2 59177.1 73127.6 62483.4 57743.2 170103.3 202050.8 177390.8 114231.7 175528.7 155583.7 126328 38136.4 42490.2 73010.9 76834.8 81966.6 44970 86734.4 127333.2 118126 56467.4 163380.3 66956.3 143583.1 108133.2 125381.5 42421 26238.6 94305.5 42917.8 180997.9 55444.3 33616.4 136902 72185.8 52664.4 77551.8 99702.5 94091.6 138472.6 154440 0 147481.9 69363.5 255396.5 52636.3 82910.9 0 87862.2 55897.9 59625 175006.2 84917.9 0 148846.7 78153.8 183767.1 132234.2 220811.3 28682.7 70426.8 224597 185440.4 66108.8 214538 55981.6 106383.7 149001.5 44971.3 105177 85055.7 110189.4 114471.2 31629.1 42349.5 66272.4 58367.7 71158.6 98394.1 72353.8 202429.8 208762.8 148581.4 90357.9 57785.6 56698.4 64201.3 77331.3 67140 52893 157912.8 122596.2 46653.1 47136.9 63968.2 93540.2 70227.6 72351.5 103636.9 66274.3 71975.7 58736.8 91117.9 176004.9 168153.3 96588.5 181087.7 215272 206228.6 41096.7 218286.6 172057.5 87654.2 83026.5 61671.4 51577 60656.3 73357.3 64076.1 48340.4 73151.9 48889.4 49993.3 99990.2 91869.9 73095.3 94278.1 181492.4 41783.3 0 120981.9 158019.5 88260.8 59889.5 40338 97193.1 85253 114792 63189.8 42754.7 62676.4 211695.3 40203.5 119135.3 112207.8 72403 58450.9 83382.4 83727.3 0 191227.4 199720.6 113902.9 110475.2 544.968_164.9 - - - - - 544.968 164.9 4 544.9718_19.2 14398.5 70144.3 0 0 107776 366825.3 52191 465303.6 54082.6 665622 605694.3 56666.8 254289.5 422389 32358.6 373680.8 0 54588.8 55891.9 353473.8 303121.6 111758.4 784097.4 60621.2 144018 107498.2 582845.2 0 358393.1 25395.3 58869.9 56630.9 71348.4 278707.8 27983.4 405840.1 439800.8 54177.9 558719.4 358276.3 43345.5 0 48692.4 54546.5 54120.4 348861.6 65134.5 255623.6 1053025.4 0 48119.6 26228.7 0 0 248111.2 194001.2 69441.9 277571.5 92912.8 565440.2 82594.8 179092.3 1021252.8 67884.2 68003.5 66999.5 530450.7 97670.5 118915.7 90823 69510.2 51522.2 611114.7 94630.9 0 0 240868.6 95525.8 89251 73605.7 85919.5 216145.3 231361.4 71463.9 71698.9 221781 371793.1 121941.8 830965.6 0 79389.2 172311.6 0 745451.8 440462.2 435641.1 82930.1 0 0 0 0 0 0 77178.6 59907.8 154848.4 0 85145.3 57212.1 54987.3 74415.2 0 0 664942.2 0 0 0 80025.8 71266.1 115500 777724.1 0 126571.8 0 772391.5 187173.4 66238.5 626717.1 161676.3 728737.5 402150.1 35506.9 0 77842.2 0 0 57912.7 0 168505.8 111246.4 0 356827.9 112611.1 267244.2 0 287974.8 0 0 0 135988.2 80488.1 119489.6 75715.6 123041.6 0 204391.4 213343.5 0 342414.9 827369 0 469028.8 86722.4 94224.2 68294.9 74745 65949.1 88837.9 85134.4 102203.5 189815.3 129027.4 62220.1 0 660093.7 581554.9 384082.3 65770 83372.5 278122.4 815624.1 952847.7 77778.7 44340.6 77990.3 85894.1 365114.1 189039.8 116174 71606.6 60020.2 73725.8 482399.8 58107.7 353362.7 486118.8 0 0 0 0 0 0 90508.4 0 96693.6 610667.7 113215.8 118118.9 90298.9 631588.6 432762.1 568933.5 110837.5 412832.7 135966.9 138040.1 0 127192.3 97483.3 103157.6 0 105533.8 0 0 125954.4 122537.8 861581.2 45754.1 119549.4 490958.7 330186.9 91061.8 19810.5 48008.5 0 103887.5 84220.4 25116.4 595870 102995 114391.7 106032.6 0 0 0 294689 625134.9 544.9718_19.2 - - - - - 544.9718 19.2 4 545.0653_40.2 779810.8 0 0 0 2702612.9 1419088.2 2102854.2 918103.4 3826800.9 1721625.2 4697039.4 4081072.5 1750419.3 3095284.9 3769433.9 3141952.4 2295024.1 3394818.4 3966027.7 2690723.1 2526471 3490229.8 1642091.2 4795138.4 857723.8 0 0 2249384 4485363.9 5620465.3 2952487.9 1521774.3 2165820.6 1792023.4 5138048.5 1710462.7 3516885.8 706939.1 2852114.4 3032724 3342682.7 3941770.4 2659498.1 2481962.1 3106481.3 1168845.6 3908223.1 4713630.3 0 0 0 0 0 0 3678693.6 1349473.6 3044570.2 2701087.1 3224398.5 2672114.9 3679668.7 3604155.4 1441850.1 4882306.7 4912038.4 2929034.9 3715354.5 1972354.6 3177668 1019149.8 3528821 2705147.5 4055701.6 1144109.3 0 0 2220822.1 4249815.7 2255144.4 2083341.2 5744104.8 2171531.1 1689994.2 1380999.6 2755132.9 3900019.2 2681949.1 1649752.7 3231836 850092.8 4301781.8 5930985.1 2342503.9 1277768.5 1578346.1 2404621.5 1523129.8 0 0 0 0 0 0 2877764.4 4348914.9 4184055.7 1965474.6 1734648.1 1823350.9 3662228.8 1755006.9 5211473.7 1860901.7 2128924.1 6185752.7 1393040.6 3905155.6 3005312.7 1927671.8 2107314.7 1651028.2 3549464.3 3363234.9 0 2001094 1259684.2 1835853.7 2864811.1 4554438.5 2833761.3 3207617 4007575.5 3782994.8 5967184.4 2987719.8 3433053.6 1450290.2 0 2112353.8 2284210 2622875.3 1636962.5 1709007.5 3327972.2 4701417.3 1053574.8 0 0 0 0 0 0 700165.2 1565388.2 4125200.2 977777.3 1561584.5 3362773.7 1219076.2 1627607.1 4759463.9 4046762 363784.2 1430847.2 3874070.5 5003741.8 1587438 3947918 2780328.1 2899193.6 1654966.1 2393279.4 4089796.5 0 0 3951599.6 963073.7 2342766.9 2080534.9 4332192.7 2811144.5 2652817.1 4073477 3799097 3046918.7 3292509.6 3029000.4 2966639.4 2159855.9 2699810 3682461.7 3182853.3 2703735.8 4547149.7 2707138.2 4029874.4 0 0 0 0 0 0 781677.6 5012229.5 3849764.5 1121851.6 2988972.2 2498473.9 2463627.2 1224312 3574770.9 3349811.2 1905087.3 3209309 806623.7 3280525.1 2948331.3 4118963.9 1679485.6 4397145.8 4812078.8 3239857.7 0 0 4001612.4 4420537 5025394.3 777601.3 2064496.4 3517631.5 3752565.5 2486828.9 1963602.5 1652821.6 0 2862262.2 2224650.5 5133692.3 1533782.2 2289549.8 1783271.8 3441749.3 4087267.9 0 0 0 1021398.1 545.0653_40.2 C15677;C19793 Leinamycin;2-O-2-O-(alpha-D-Mannopyranosyl)-alpha-D-glucopyranosyl-3-phospho-D-glycerate M+Cl;M+Cl Multiple NA;NA 545.0653 40.2 4;4 545.1425_49.1 0 0 0 0 147231.3 0 0 7389 0 121326.7 0 130909.1 0 60902.2 0 65159.3 292990.8 61962.2 675852.6 23769.2 54330.1 59584.8 0 167975.1 0 0 0 390250.1 0 0 192272.9 3417.4 0 48687.9 0 0 205995.2 0 1177365.8 0 20831.1 0 0 6306.3 47788.1 0 91749.7 120029.9 0 0 0 0 0 55382.7 87263.8 0 0 84670.2 0 78225.4 122795.3 67207.3 0 118114 142642.8 69679.1 0 50415.6 0 0 0 0 0 110557.9 0 0 0 84241 117292.1 109529.2 256816.4 79342.8 0 75360.1 233157.4 0 124793.8 0 0 54860.4 180624.5 273581.4 125034 79501.8 74405.3 87556.2 129678.5 1839400.4 0 0 0 0 0 0 807113.1 569443.9 0 0 0 32335 268070.5 58812.4 0 43648.7 0 0 76988.6 0 22717.7 28358.6 165069.1 58026.9 192813.3 0 89653 106482.5 80090.7 41029.7 50199.1 0 1330087.2 86445.2 26024.9 98386.1 0 48205.1 0 0 0 0 0 0 110906.5 661.3 0 0 0 0 0 0 0 0 341978.3 0 0 0 511385.4 0 0 0 0 104857.5 0 8676.3 185708 92104.4 0 0 20378.2 285495.8 0 135530.7 204487.6 0 0 165836.6 52867.3 37437.9 51998.6 35998.5 0 29366 0 158702.6 181723.4 36182.1 478863.3 79891.3 0 0 94957 97266.1 1067292.6 0 61714.6 56409.9 0 0 0 0 0 0 0 0 83589.5 0 98829.7 147421.3 180277.7 181583.9 99902.7 0 1088777.1 31118.6 0 0 252539.1 222368.9 130351.4 0 136543.2 75311.8 0 0 0 0 99535.7 16108.3 0 0 0 100379.7 0 0 0 0 0 203067.8 0 156743.1 0 0 0 0 0 0 0 545.1425_49.1 C01863;C10209;C10231 Xanthoaphin;Xanthoaphin fb;Afzelechin-(4alpha-8)-afzelechin;Guibourtinidol-(4alpha-6)-catechin M-H;M-H;M-H Multiple NA;NA;NA 545.1425 49.1 3;3;3 545.1446_183.7 0 0 0 0 50567 68386 0 124108.4 0 0 0 0 0 40998.6 0 45870 95630.4 82142.2 78628.7 21073.5 0 24664.4 0 53982.6 0 0 0 14144.1 0 0 91447.6 25648.7 0 17626.2 307253.5 0 67250.8 0 0 0 47171 0 38171 64315.7 32737.8 0 57137 34140.3 0 0 0 0 0 0 65448.2 110513.7 100111.8 32002.7 0 0 23243.8 117960.2 80666.1 0 66709 127202.5 0 145762.6 0 136494.9 143506.2 0 0 0 0 0 0 8963.3 2568.5 0 141212.4 0 0 27229.9 45957.5 0 67936.9 0 0 30012.9 65452.7 44291.4 0 0 10856.1 40539.7 0 0 0 0 0 0 0 34932.3 18625.6 17238.4 0 0 10869.7 103713.1 65050.9 29043.8 0 17324.9 0 0 171128.7 91157.1 30730.5 26627.8 6286 105833.2 52973.5 0 49206 79679.4 260112.2 18863.9 41300.7 140656.4 33732.8 31307.3 66197.7 82575.9 0 91629.1 0 0 0 0 0 0 11326 38448.3 144465.2 0 0 0 0 0 0 0 135258.9 8883.7 0 0 57086 142237 121930 0 102507.3 31640.9 0 9117.7 56227.6 160228.9 0 0 12732.9 23888.7 0 92051.8 75677.5 0 0 57280.4 12812.5 32706.2 50739.3 45224.7 0 81727.9 0 30833.9 95696.2 31675.5 100152.6 61923.7 0 31495.5 28969.1 36930.5 287689.6 0 4012 14606.4 0 0 0 0 12812.9 0 0 0 32614.6 52019.2 56282 81149 63327.2 13921.6 0 0 0 14770 28316.3 0 102883.6 138995.8 0 0 28693.7 21043.6 0 0 0 0 14378.5 64202.4 0 0 190141.8 0 0 0 0 0 0 209138.5 0 10307.2 0 0 91724.3 0 0 0 0 545.1446_183.7 C01863;C10209;C10231 Xanthoaphin;Xanthoaphin fb;Afzelechin-(4alpha-8)-afzelechin;Guibourtinidol-(4alpha-6)-catechin M-H;M-H;M-H Multiple NA;NA;NA 545.1446 183.7 3;3;3 545.2045_85 0 126870.4 0 0 0 0 0 0 0 0 240120.6 0 0 0 211558.9 0 463516.3 0 152817.6 0 0 0 0 0 0 119700.7 208560.6 1674278.3 0 128343.7 0 0 407260.3 0 1974887.6 275058.9 239582.1 0 183421.4 0 167675.5 184162.1 842890.3 0 114855.2 0 0 0 0 0 428265.9 497097.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1245938.7 0 384587.3 0 0 0 1376278.5 0 0 207745.2 474586.1 44370.3 0 0 0 395245.2 0 608592.2 98498.7 22093.8 0 0 0 45244.2 913101.5 567228.6 93276 945070.2 0 0 0 173557.7 0 42889.1 637828 523223.2 0 13000.7 0 0 0 670374.7 0 0 106870.9 674594 0 178031.8 13000.7 53823.5 0 822687.3 984813.8 0 0 580106.5 1683356.5 0 0 154325.9 0 1395672.4 0 2104.8 0 0 1026356.4 482200.2 0 0 1303675 404345.3 0 0 0 225655.9 6748.6 1315379.8 64309.6 385711.4 0 636106.1 725875.2 1051334.7 301462 0 0 580039.5 682349.4 919159.9 0 0 460807.2 953294.2 0 0 0 202332.8 0 979188.9 1732350.1 0 0 413516.9 0 0 0 206514.6 0 0 1829357.5 0 0 0 0 318700.6 738445.7 0 788961.4 470256.2 0 210898.5 0 75983.8 0 0 0 0 0 0 29994.8 708662.8 722864.1 271098 561410.8 0 304143.5 192324 0 185453.7 321218.9 193488.8 0 0 228744.3 0 0 0 0 0 0 0 234103.8 0 0 0 172806 0 271883.1 0 0 744449.4 0 0 217898.5 0 2469249.2 189274.2 0 0 0 232586.2 216566.8 0 265644.5 722101.1 274967.5 0 0 0 365151.3 0 545.2045_85 C05554;C09132 Aerobactin;Mascaroside M-H2O-H;M+Na-2H Multiple InChIKey=KDHHWXGBNUCREU-HOTGVXAUSA-N;InChIKey=SJBDVPKAXKLGPV-UHFFFAOYNA-N 545.2045 85 4;4 545.2418_99.4 360695.5 330248.8 253915.9 274473.7 318056.6 344643.7 199243.8 234316.2 1569153.2 631095.8 712976.6 1051022.3 295638.2 386331.4 241169.1 205339.9 355275.9 357506.7 354295.7 280104.8 237181.8 259803.3 283055.4 560256.2 209066.1 262003.2 310141.5 281382.3 298372.1 784975 585605.6 226461.8 198547.8 207050.1 573103.1 215859.9 445626.7 0 416063.3 571952 1883000.9 1624277.4 201090.2 396790.3 956138.4 578669.1 286428.8 416864.4 448220.8 339061.4 355226.6 358687.7 226275.6 316636.6 574003.3 140307.3 864360.6 859474.7 190161.4 361251.7 284784.2 361894.7 154113.8 527238.5 193541.8 140695.1 679570.3 87236.4 173688 185854.4 190734.6 0 509334.4 158322.5 380619.8 778506.2 137098.7 642154.4 522061.6 227460.2 905430.4 108441.4 247645.9 0 753077 807686.4 419978.4 285752.9 561921.9 98873.4 1827677.2 573558.8 1420845.2 202653.9 0 694054.5 0 436842.8 374802.7 455106.2 219531.5 219293.6 225743.1 660447.3 358462.5 470296.1 127134.7 396402.9 0 967116.5 297445 349462.1 318147.8 624400.9 639237.9 759131.2 946510.5 385552.4 433241.4 0 784492.6 404439.3 544738.7 405772.1 341026.5 41023 724469.8 475007 492195 933143.5 323141.6 1084242.7 911262.6 706071.9 249438.2 1027108.1 67010.9 0 0 0 783384.2 869737.1 728244.7 777465.1 856750.2 348864.1 145885.8 166691.1 81981.2 148726.4 273918 0 892062.3 500540.5 91019.8 191915.9 238902.7 715303.4 589094.1 112441 604949.8 440936 250173.9 0 931087.9 744763 18870 1344862.2 0 285443.4 0 289164.2 600142.8 364697.1 363996.5 472642.7 403750.6 213013.6 659794.8 590195.6 38076.9 444877.7 1514212.8 353185.3 619606.8 243862 791401.7 332885.1 466784 252538 509009.3 229966.7 1633659.6 665230.8 527493.5 683112.2 294110.6 165238.3 285927.5 47049.9 39128.7 176523.6 655312.7 41683.8 303550.8 692251.9 675142.3 324581.4 391812.9 519294.1 681982.2 691107.3 1084441.6 187970.4 0 421940.3 408326.2 1529762.3 60233.7 479342.2 618999.4 959183.9 263606.9 174195.3 279304.2 505149.1 450416.2 0 286091.6 925908.3 1227863.7 881492.2 173437.7 468406.5 0 451131.6 918601.4 727451.2 854266.8 218155.7 0 301683.4 604228.6 181420 172319.3 255399.6 544625.5 545.2418_99.4 C11565 8-Allyl-2-phenyl-8H-13a8-triaza-cyclopentaaindene 2M-H Unique NA 545.2418 99.4 4 545.2625_198.2 0 0 0 9317.9 0 38026.8 0 0 0 0 0 0 0 0 44435.7 0 40865.9 0 26291.3 0 0 4496.8 0 0 81816.6 0 0 0 0 0 12506.4 0 0 0 0 0 0 117066.7 26730.8 0 0 0 84140.4 0 0 0 0 0 10254.4 0 0 17937.4 12067.5 0 0 97530.4 0 0 31160.7 0 2174.3 8798.6 36042.9 0 0 0 3437.3 0 107915.6 58142.9 0 0 0 0 0 0 0 0 0 59261.8 9450.7 0 0 58066.3 0 0 0 39221.1 0 0 0 0 0 46839.3 64596.7 0 0 51857.7 0 0 0 11607 0 0 0 0 17094.8 0 0 15142.2 0 24321.6 15584 0 22357.2 0 0 0 441810.7 19818.4 0 0 23555.2 0 13909.3 30946.8 27587.9 47646.4 0 0 16100.6 0 0 0 29003.8 0 0 0 0 22088.3 0 15338 0 0 0 35081.1 0 0 13474.2 0 0 41812.2 0 0 0 58598.2 26960 0 0 6027.8 0 0 0 92004.8 0 0 0 0 0 17394.6 0 0 0 0 0 0 0 76530 0 0 11799.3 0 0 0 0 0 0 43725.9 0 0 445.4 0 0 0 4137.5 0 0 0 0 21718.6 0 0 0 0 0 0 0 60122.8 14523.6 0 0 0 0 23686 0 0 0 0 0 17986.5 0 0 0 0 87169.3 0 0 0 0 0 25970.1 0 0 0 0 0 0 0 20340.8 2138.4 97330.7 0 22659.5 90587.1 7024.1 0 29876.6 545.2625_198.2 C06531;C06532;C10711;C12173;C12180;C12232;C16702 alpha-Erythroidine;beta-Erythroidine;Lunacrine;Norgalanthamine;N-Demethylgalanthamine;(-)-8-Demethylmaritidine;Normaritidine;Sanguinine;4-O-Methylnorbelladine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA 545.2625 198.2 4;4;4;4;4;4;4 545.2696_192.8 1887000.2 1590000.7 1556410.1 1537487.2 1330555.7 1851964.8 2914241.6 2259747.5 1644303.9 1928542.8 2598210.1 1317462 1339810.2 1375823 2294783.2 2038554.7 1773361.8 1666888.5 2424936.3 1624100.8 1615391.5 2393238.5 3164046 1678463.3 1611306.7 1392303.6 1455763.7 5697710.9 2502872.8 1874281.6 1773411.4 2567063.3 2345296.8 1856818.6 1134307.6 2294070.2 1418781 1740060.4 2412555.9 1421557.2 1797777 1435150.9 1752438.4 1405443.9 2208767.9 1875214.4 1901700.7 2225741 1361252.8 1443235.9 1995900 1588652.4 1480742.9 1349181.3 1534011.6 3401127.9 1514074 1790885.9 1376778.2 1335883.8 2140641.9 2853265 3473819.6 1568896.2 3042289 1612610.6 1663240.1 1680535.9 1360460.2 1378746.3 2525200.7 2796498.7 1365342.5 1375378.9 1362881.4 1502724 1788025.1 1645133 2759930.4 1172862.4 3005178.5 1955307.2 1482010.7 1752177.8 2068329.9 1911147 1928781 1690970.3 1126813.9 2374961.9 2902563 2997880.3 4012752.4 1576066.2 1822281.4 2839200.4 1582186.4 1319075.4 1339618.6 1718703.8 1418613.6 1245250.7 1341174.1 989821 2238785.5 2683615.1 1956182.8 1010578.9 2560490.6 1636222.4 2067128.8 3027371.7 1761165.9 2916529.5 2652429.7 1451310.9 993694.3 1867624.2 1121457.1 1683311.9 1834576.7 1561312.2 2550680.3 1323953.3 1243981.3 2178154.4 4273420.2 2577361.7 3029931.1 2000166 2357644.3 1760698.5 1713101.4 3125102.1 1853530.8 1761112.3 2035109.6 0 1790409.2 3056291.5 1069157.7 1704677.7 2652061.2 1909939.1 1117530.1 1770643.8 1790697.7 1400535.5 1592359.9 2054225.2 1435052.3 1287732.7 2170812.9 671924.9 4323368.7 1813325.8 2247674.4 1583324.6 1490818.4 1377035 1344675.9 2276192.1 2681488.9 1739885.5 1365646.5 1699296.2 1708952 1753677.3 3217138.7 2514171.4 1819654.9 3187099.3 1348263.1 1713697.6 1414568 2270432.4 2329111.6 1516889.3 999800 1264255.8 2985845.7 1016814.3 2080920.7 2314265.3 2614075.2 1808698.8 2836701.9 2315226.8 1055374.4 1411114.6 2674387.8 1413129.7 2475965.6 2244061.5 2051445.1 1454382.1 1975740.7 1922843.1 1876755.4 1760101.3 1576823.3 1597413 1731987.1 2062528 2123655.6 1979104.1 1491850.4 1545475.9 1795623.1 1566231.4 2778789.7 4484919.3 2273362 3515361.5 1539503.3 1500294.6 1621103.1 1706556.7 1149674.2 2032067.9 1857143.7 1577583 1625797.7 1549042.1 1638955 2482231.2 1894120.3 1611973.4 1072479.9 1944779.2 1745633.3 3949390.9 1563697 1042427.5 0 1390090.8 2366940.3 2836644.4 1626701.9 1213201.5 2411018.9 3207324.3 2004983.6 1563465.3 1416960.1 1908027.7 2115388.6 545.2696_192.8 C06531;C06532;C08875;C08884;C10711;C12173;C12180;C12232;C16702 alpha-Erythroidine;beta-Erythroidine;Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside;Lunacrine;Norgalanthamine;N-Demethylgalanthamine;(-)-8-Demethylmaritidine;Normaritidine;Sanguinine;4-O-Methylnorbelladine 2M-H;2M-H;M-H2O-H;M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 545.2696 192.8 4;4;4;4;4;4;4;4;4 545.4212_265.3 482491.1 28271.1 427251.5 398757.2 0 8414385.1 10305185.4 2951872 3991717.6 5969656 436406.1 2540003.9 706476.6 48463.7 1034747.1 1557936.9 37258.1 142663.8 465362.6 861916.8 35004.4 2367222.7 7248216.9 77576.8 1369837.1 434613.7 206814.6 481052.9 4963610.2 358814.9 0 2940612.9 3222898.9 337549 37907.2 3684311.1 416070.4 995537.9 1466497.7 0 3076478.7 3436288.4 1577114 171883.7 6559531.2 9541595.6 2366560.1 968095.2 335911 96889 0 421570.4 412421.3 408174.2 689121.3 2061802.5 0 277397.9 2240418.5 605264.9 0 568432.9 1942294.8 952073.1 0 1248083.1 11953654.3 1040440.9 1016591.1 0 564194.1 0 5214375.4 554281.3 684070.9 540772.6 272475.3 5465597.5 2367698.2 2456941.2 513915.6 2756848.9 802644.2 738871.7 7674577.2 9327140.4 8043288.2 396223.8 700226.5 0 542022.2 669158 597003.7 396015.3 1731452.7 1500725.5 4633346.4 609423.1 733681.3 317577.5 78669.7 553873.7 221427.5 3575404.9 1410267.9 664736.6 1624069.8 443835.2 742763.4 2361153.4 621620.2 372424 592595.6 718457.1 2883914.7 622087.9 5924525.7 492289.6 0 8731188.1 1375781.6 730743.9 919143.5 351987.8 2009821.8 0 5006810.8 443494.4 575285.4 1223852 0 6468152.2 606381.8 1363321.8 431350.8 5179815.1 103132 0 8345864.3 678798.9 7219669.6 519932.8 1433842.8 0 9353227.8 1214817.9 738621.6 496049.8 264303.3 432529.9 896070.5 984977.3 2901738.9 0 14032744.1 578752.4 1409784.3 719362.3 678981.5 1100531.8 1029552.7 7709125.9 540413.1 677832.1 467066 2855467.4 4277070.5 922507.1 6358799.5 686875 790377.1 868224.5 812757.7 1142829.9 677533.6 1025818.2 751775.7 359909.2 0 1738650.4 7545417.7 693066.1 873054.2 1652193.8 713329.7 520019.7 1599503.3 803879.6 362245.6 0 5961867.6 0 5133580.8 1047794.3 1198260.7 1848137.1 1201779.5 926784.1 490171 697396.6 736999.5 849052.9 1533738.6 12274500.2 4252965.6 1547332.6 1036087.9 1096943.6 2563103.8 1065729.3 3687398.6 3867309.6 3562474.4 1570428.3 1131722.9 697875.9 2640504.7 506081.3 717534.7 3511745.7 2438505.5 991161.2 662802.9 872986.2 13625574.6 884775.7 530097.3 766831.2 1182218.1 1348400 1145239.1 773408 828897.5 609557.8 0 1029828.6 4054994.5 985446.6 0 972038.5 507939.3 879463.2 2056717.9 715133.4 654282.1 456507.5 1074112.8 545.4212_265.3 - - - - - 545.4212 265.3 4 545.4895_19 0 0 0 0 0 0 0 0 0 0 0 190078.8 13001.3 196938.4 0 0 531237.9 0 0 0 235998 0 393534.8 0 0 0 0 0 0 0 64744.8 0 171459.6 0 0 111248.1 0 0 73809.3 0 55112.3 0 0 56270.6 0 18219.3 0 0 0 0 0 0 0 0 0 0 0 114146.7 0 0 170579.2 0 0 0 0 0 0 0 0 46722.8 0 101156.2 0 0 0 0 257205.4 176799.1 0 0 0 0 0 0 0 0 81860.3 55580.5 90918.9 49446.6 0 714906.2 0 0 0 0 0 0 0 0 0 0 0 19067.2 0 70051.7 644562.5 0 0 0 464257.3 0 0 0 0 103378.4 166412.7 0 0 0 99919.3 0 0 0 129020.7 0 0 0 0 67542.1 58117.3 0 0 0 323667.6 0 53538.4 0 0 88768.8 135876.2 0 0 7353.4 147925.8 205246.7 0 0 0 0 0 0 0 233422.6 0 52680 28033 0 0 115097.3 265910.4 127618.4 411213.6 0 153663.6 0 0 155750.9 176488 59645.9 15738 77629.7 101556.6 0 0 0 89585.7 26044.1 0 125685.6 145096.7 13189.8 0 666866.6 0 124356 0 0 617986.9 125453.7 66423.1 106722.4 0 0 0 0 0 0 0 0 0 0 0 0 0 104721.4 0 0 234186.4 68135.6 0 124242.1 173666.4 0 127723.7 127987.9 0 886940.5 0 77016.4 0 0 0 0 0 0 43966.1 107832.1 159952 100703.8 114404.9 124454 45509.9 87549.2 0 169201.4 0 0 157423.9 447896.8 150754.5 130766.3 0 79635.4 0 0 64941.8 545.4895_19 C18726 Fenpropidin 2M-H Unique NA 545.4895 19 4 545.7192_25.6 0 0 0 0 267172.3 936363 0 0 721158.1 0 0 1281691.3 981414.5 0 798592.5 0 286867.7 0 0 1294734.1 1530647.5 895581.7 0 0 1463496.4 0 0 0 0 2830925.9 0 0 717813.6 0 0 393785.2 1349301 0 1714891.7 0 0 0 0 0 298798.9 272001.5 0 0 0 0 0 0 0 0 1582506.4 0 188861.1 1443571.5 0 0 0 0 0 179210.8 0 2726050.1 0 0 1244318 1546026.3 150820.3 184202.1 1676195.1 0 0 0 0 1464041.5 959228.1 478643.6 1308608 1922219.4 1315575.8 0 0 661173.9 1499994.7 70388 1627528.7 0 242505.1 1224867.3 0 693696.2 0 786885.1 0 0 0 0 0 0 0 0 2292777 816738.3 1453361.3 769870.3 1576948.9 1033096 1095425.5 1600628.7 893926.7 143447.6 724523.3 177349.8 1313187.2 162628 1567127.4 0 206651.3 1693361.1 695506.9 0 3385315.1 1164028.9 1288057.3 174520.7 137690 663073.1 0 1093515.5 1426059.4 1231410.5 776676.5 1054335.5 873543.9 321259.3 1146063.7 582593 592552.6 1801646.5 504025.8 0 1492641.9 0 0 0 0 0 0 0 600084.2 1598365.1 3023967.9 607753.1 0 127926.3 0 946072.9 849249.6 519416.2 971666.5 1043993.9 1302084.8 2535607.4 0 0 1589606.3 1216927.7 0 0 1558422.2 0 0 0 1265495.8 378827.6 988137.9 1223750.2 1654423.2 135349.5 474486.2 0 0 0 0 489934.6 925846.1 1396348.6 67820.3 0 0 437892.6 778663.1 1308188.1 0 0 0 0 0 0 2263673.5 0 1987330.5 0 1294191.6 794491.1 2405129.5 1507580.8 796447.5 267983.4 1131334.3 33051.1 714486.4 1609979.5 702615.3 0 1306813 667975.7 1256153.2 1571506.2 0 2836.3 737803.2 676098.3 2170107.8 122526.5 1484034 536787.2 0 472482.6 898985.2 0 1632838.1 0 540230.6 128222.9 0 1745507.6 527512.1 1196973.4 693794.1 0 0 0 898307 545.7192_25.6 - - - - - 545.7192 25.6 4 545.725_28.6 3132432.3 2689029.4 5726199 964905.3 3085358.7 3464570.7 4303422.1 4066502.7 4137998 4061837.9 5182466.8 4701934.1 4510766.3 4214506.1 4312157 4881418.6 3838832.1 3468528.2 4696914.2 4589193.1 7357762.5 3696212 4721443.4 4372344.2 5976199.7 2306785.9 4204352.6 3546862.1 3446974.7 5679101.9 4787897.6 4062796.6 7800362.2 4340083.4 11869987.4 4264291.8 9296969.8 4683306 4454195.4 4312423.1 6901317.1 7274951.2 5357894.7 3278068 6251843.7 4126761 3265549.4 2901436 5173782.2 5656120.3 4292882.9 2170061.3 5197735.3 3988731 5956886.4 5495277 4662527.1 5889398.6 5178960.9 4487546.4 3943667 5797425.3 5061968.8 5155683.4 3868960 5226901.7 4575310.1 4988856.7 4787491.1 6101642.5 5585149.5 4256873.3 4716146.5 8569516 758864.2 4948002.3 4411455.1 4258530.2 5326524.1 4858294.2 6465068 4563155.4 3772961.7 5041714.4 4538178.5 4176835.6 10307119.3 5242910.4 4548442.3 3692194.1 6463779.5 5635271.1 2095830.9 5807123.3 4190117.2 4894718.4 4357321.4 1746355.8 602295.4 1177358.4 1988563.9 3673039.6 0 3190767.6 3149243.3 4453740.8 4948626.7 4164350.1 3545700.1 5684904.1 5808924.9 4967921.7 5871916.7 4177556.5 4345483.7 3372014.4 6730094.9 3780921.6 4637685.1 4130981.3 4120770.3 5050665.7 5319108.9 1223320.1 4970582.8 4735319.6 7156023.8 4059793.6 4076537.7 3925001.3 4213601.5 3951295.3 5991801.9 5757625.9 4306478.7 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0 1486981.4 0 0 0 0 0 0 0 249352.8 1138944.9 0 1012642.8 789037.7 0 0 0 0 0 0 1184804.9 0 0 0 0 0 0 648309.8 547.0817_41.7 C04359 1-Deoxy-D-altro-heptulose 7-phosphate 2M-H Unique NA 547.0817 41.7 4 547.0915_43.6 0 0 0 0 1148791.6 476801.8 0 398659.5 1700306.7 1145286.5 0 1108506.8 0 1088924 0 1411405.8 1083341.6 1908125.1 1175734.3 0 997347.8 0 0 1683020 0 0 0 1581917.4 0 0 2089476.5 744594.8 0 1060036 2760362.6 0 1765796.6 0 1996752.1 0 0 836033 0 0 1296011.3 0 0 1290019.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1410414.7 0 0 0 0 678456.9 0 0 0 0 1090676.8 0 2504225.7 706754.4 0 0 1485708.5 0 1388073.9 0 0 0 0 2204890 0 867655 514673.5 0 934091 0 0 0 0 0 0 0 2375680.9 2447969.1 804766.2 0 0 0 839154.3 0 1244743.9 0 1669943.1 0 0 0 0 1140911.2 742434.4 0 0 0 922572.1 953152.8 903939.4 0 0 0 2277790.4 0 0 0 2021420.7 0 0 0 1002201.9 0 1475920.4 0 0 0 2086323 867891.9 0 0 0 0 0 0 1202236.6 0 0 0 954730 2051073.4 1272286.2 781920.8 2154196.7 0 646779.5 849035.2 0 2206205.7 0 0 0 1398317.3 637748.7 1077206.8 2169353.5 0 0 0 660635.4 1143186.7 0 0 576460.5 982648.6 0 0 1419853.6 1024644.7 1525938.1 1275268.6 0 0 0 0 2814929.4 1580671.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996697.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459993 0 938303 0 0 0 0 0 621024.7 0 0 0 1504344.9 0 0 0 0 547.0915_43.6 C10052;C10053;C10069;C10092;C11462;C15218 Athyriol;3-Methoxy-167-trihydroxyxanthone;Bellidifolin;3-Methoxy-158-trihydroxyxanthone;Isoathyriol;6-Methoxy-137-trihydroxyxanthone;Swertianin;128-Trihydroxy-6-methoxyxanthone;3-Hydroxy-L-tyrosyl-AMP;34-Dihydroxy-L-phenylalanyl-AMP;2244-Tetrahydroxybenzil;Bis(24-dihydroxyphenyl)ethanedione 2M-H;2M-H;2M-H;2M-H;M+Na-2H;2M-H Multiple NA;NA;NA;NA;NA;NA 547.0915 43.6 4;4;4;4;4;4 547.1517_42 0 3934748 3945821.4 5125696.8 0 0 0 0 0 0 0 721317.4 0 0 0 310529.8 0 0 0 0 0 0 0 0 0 4794247.9 4955901.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2699381.7 2639264 4369045.7 4865770.4 2538376.7 2335022.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3393110.1 3962137.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3151854.9 3829136.1 5276514.8 5341130.1 4110327.9 4133402.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3653689.1 0 0 0 0 0 0 0 0 0 0 0 571719.2 0 0 0 0 0 0 0 562009.2 0 0 2558604 2672650.5 4645484.9 4272709 3365319.7 1569761.6 0 0 0 0 0 0 0 0 0 874429.2 0 0 0 0 0 0 0 0 0 0 0 4665643.5 2216218.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2455677.2 2589106.1 5663527.2 5006327.2 3129669.9 4639860.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4091930.4 4172740.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203440.3 1723643.9 2617951.6 0 547.1517_42 C16723 Pumiloside M+Cl Unique NA 547.1517 42 4 547.221_41.8 195874.9 0 0 0 1549611.3 375451.7 1582651.3 1399236.4 1124454.4 861211.4 4071818.6 3498105.3 1163801.1 2189863.5 2444779.9 2209054.5 1350532.5 1224574.1 1154261 458916 626358.8 1247952.5 1480033.5 3541235 230889.8 0 0 1908714.8 1066534.2 1439781.2 1353020.7 668526.7 757094.8 950601 2507087 1262918.3 1949113.3 196309.4 4931311 1481273.6 1076477.3 2350803.7 1256821.2 1343478.7 2312604 1355033.1 1124577.2 2079534.5 0 0 0 0 0 0 1857800.8 361970.7 2332769.5 1238194.8 2164952.8 1848227 1277733.1 3094320.1 443579.6 4328078.8 3118383.1 1205943 1277249.7 1859003.1 857208.1 111467.4 1360507.2 820540.3 1652051.4 0 0 0 1416439.6 3146767.5 1018422.8 730157.5 2577236.6 1709288.2 395291.6 1132191.6 2477101.2 2120164.3 911640.1 1086944.3 918011.7 257276.7 2929183.1 3019511.9 1042439.3 616004.3 310341.3 1722430 413250 0 0 0 0 0 0 1859183 1236638.8 3219007.9 830174.7 373500.8 633616.8 1244562.1 604044.7 3606473.4 330750 1512821.1 2387522.3 435836.9 1450197.1 3109459 1048961.6 761069.3 1538857.4 1592589.7 1558911.6 0 694638.3 284815.7 1282580.9 2261587.2 4983322.2 2240961.6 2243561.7 1544785.1 1345091.6 2083049.4 843714.2 3261873.8 1672837.8 0 800596.8 1519725.4 3141091.5 470293.8 1245826.1 2260178.6 2015578.1 1090978.4 622900.4 639117 0 0 295851.5 210168 1763369.4 2177532.3 2702248.9 1341750.2 743938.8 4365905.9 1745004.5 350978 1476726.6 1066027.5 0 431697.5 2241191.4 1397589 323304.2 1586460.6 1742190.7 2020596.1 1289137.4 1312260.7 2693002.9 0 0 3506406.7 0 1005705.7 817781.1 1606706.6 958284.7 764423.4 2786959.9 1562421.3 2809674.1 1822913.8 3805979.7 875049.1 1787229.3 891116.9 607030.8 2345079.1 1189872.8 938994.7 1054406.9 2727756.4 1248048.4 0 0 0 0 0 0 3188777.1 3421185.7 748852.7 1908408.8 1425018.8 2207466.5 411235.2 1538953.5 2202717.5 319063.4 1879257.5 0 2185035.2 1687674 2669041.3 294698.7 1976275.1 2056509.2 1090808.6 0 0 1168295.2 1467236.1 3954243.9 247641.6 1591954.2 1312038.3 1582189.5 870777 855457.7 557768.6 533910.7 1388038.8 1115219 3564787.5 489927.9 603448.2 1008649.6 1430630.1 3600575.9 0 0 0 506078.1 547.221_41.8 C08749 Bruceantin M-H Unique NA 547.221 41.8 3 547.2709_173.6 126491.3 0 59307.7 61549.2 108556.8 35301.4 76794.5 73034.5 212204.5 141867.5 169708.1 192299 58189.4 171743.6 129129.5 90082.6 29584.9 111600.2 313035.1 14047.8 109294.4 0 56428.3 79925.2 127742.8 52700.6 51330.3 112952.7 122672.9 146267.4 102972.9 75448.7 214901.9 0 323268.4 170583.2 97377.8 139395.6 197790.3 107230.5 176845.1 314613.5 127065.2 98627.3 222410.2 123809.3 121940.8 208547.3 60005.1 69622.9 0 93878.3 67097.2 107306.5 233322.2 128685 154692.1 0 216305.2 0 75763.5 189083 73095.9 156570.6 134642.3 85753.3 61888.9 40588.3 219337 87469.4 107223.4 129857.4 95796.6 0 75792.4 38779 114959.2 229179.3 120555.7 32907.8 313795.8 0 81864.6 246560.4 68320 119328.4 0 77294.1 259748.7 129185.3 139830.6 113590.9 165221.6 0 264575.5 43791 98962.3 52524.1 45067.7 133411.5 82373.3 67172.7 0 0 0 0 60233.8 131997.5 109366.9 0 0 126174.8 55802.5 0 0 123515.8 105029.8 0 166522.5 73909.1 76779.8 99006.8 427412.7 86240.3 0 0 0 130419.9 0 153375.8 0 193643.8 110011.3 127126.3 0 125764.2 101846.6 0 0 236111.7 0 243040.8 0 0 0 95060.8 61854.9 0 0 0 0 50514.1 0 100152 0 0 0 0 0 282526.8 171275.5 0 0 70909.6 98208.4 278781.3 0 200777.1 86989.7 0 107988.6 0 150244.8 0 100112.9 0 0 151854.4 96114.5 54746.1 246346.2 0 181655.6 0 0 0 0 0 200153.6 24331.6 0 0 0 0 83790.5 29455.7 83689.5 0 0 0 0 0 0 0 116557.1 0 0 130649.3 0 74288.8 185685.2 220748.1 132522.6 84368.2 0 88962.6 0 79843 85158.3 0 0 0 0 0 0 0 345693.3 0 0 0 0 0 0 0 0 92885.1 57874 0 0 82675.1 0 0 0 0 0 0 0 547.2709_173.6 C11339 Antimycin A1 M-H Unique NA 547.2709 173.6 3 547.2848_209.7 0 341187.7 69934.7 90926.8 0 0 516981.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167928.3 69067 119832.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414278.8 138246.4 54582 68510.4 0 0 0 0 0 0 372256.3 0 0 65703.8 0 0 0 0 0 22831.3 0 134810.2 0 271868 438409.5 21874.3 15152.9 29974.8 286313.2 278873.9 75176.1 341787.9 434747.4 20558.9 461365 165322.1 0 203968.9 0 488673.1 29855.9 0 1164094.8 73859.8 721792.9 570088.4 359222.9 146005.4 44873.3 41116.3 104501.8 36441.1 61040.5 36612.6 0 202496.3 296292.7 546886.1 203052.8 200890.4 0 0 1435770.2 54593.9 507169 0 316994.2 0 0 178630.7 158912.9 224271.5 0 246485.5 139245.5 113821.2 0 0 222739.8 155846 144398.2 0 0 0 430852.4 170086.6 162144.6 281183.2 0 0 270088.6 0 188337.7 965324.5 488436.7 0 0 99248.9 46256.3 112347.5 13512.7 121465.2 0 0 45808.8 158481.3 0 0 0 0 221363.1 0 0 0 0 0 0 0 239317.2 1206570.7 243550.8 0 455837.3 0 95709.3 15314.6 0 222741 309562.5 0 0 468818.3 0 303854 0 0 0 0 307987.6 0 0 0 0 0 153858 0 190297.5 81172.8 0 0 0 0 139802.1 295995.5 0 0 344123 48637.1 246120.7 0 291317.2 503938.3 918507 0 573459.8 182898.8 0 0 0 0 0 0 77515 154211.1 0 0 0 0 0 0 0 0 4723 0 0 0 0 0 253680.6 0 0 259964.8 0 0 301194.4 178097.6 91918.6 466300.6 547.2848_209.7 - - - - - 547.2848 209.7 4 547.4358_288.7 936130.5 133614.5 705102.6 563077 321338.2 6685953.6 3529873.2 2118223.5 2782471.6 2697411.8 2046448.7 2104870.4 59454.1 437043.6 2400536.7 1113642.5 319290.2 750088.3 2335356.8 618225.5 1052844.6 2000507.2 1310044 320326.5 1381092.5 988355.4 611708.3 1614859.2 3409617.5 1412330.4 132304.1 1435881.5 2411132.8 876964.8 1194412 2612441 922874.4 934458.2 1057698.2 199574.2 1537620.8 2889039.1 3334661.5 100589.5 5990395.8 10412197.9 1129979.6 1673528 628699.1 586881.8 465829.6 501778.6 673871.9 724632.9 763221 1506685.1 74797.7 51213.4 2291111.2 2589572.8 0 1678292.6 1579620.3 274101 0 2946889.8 5890737 1803921.9 2527306.7 0 1815966 0 2806667.8 0 625644.4 673304.4 0 2853255.5 5173474.9 2361417.7 1233860.8 2002749.4 235766.1 876276 2018075.2 5144569.4 1641522.7 0 2281469.8 0 521706.1 848075.4 265557.3 0 1594369.1 3417691.6 8458299.6 344482.4 303653.7 0 0 163674.3 0 1555081.8 4965743.6 1891537.9 0 211380.6 1703796.4 2890223.3 959324.6 1644706.9 1514003.2 983544.9 4506609.7 186818.2 2899480.8 0 654785.3 1686297.7 704152.9 0 926380.5 146816.6 3039610.6 0 3551771.6 602649 0 956624.9 0 6329098.3 0 2026319.1 0 3068752.1 0 0 3778374.1 1388544.2 2344766.4 0 206551.4 0 6316025.5 0 1487293.2 944884.9 0 0 498185 0 3291937.8 0 0 1116062.8 1015573.1 822160.6 847443.5 0 2077406.9 2293672.1 383983.3 635396 0 5030544 0 0 1755877.6 0 0 348045.5 2652910.3 853259.3 0 0 0 987599.9 0 1731866.8 6137833.8 577298.8 762152.6 0 0 0 747719.4 849472.2 0 0 919903.6 0 6923208.7 0 0 1145228.8 364451.2 0 406545.4 861696.7 658041.5 735165.2 1974240.4 8981498.5 2214681 1930650.8 1891413.8 546916.6 1283500.7 965280.8 920838.2 1279688.9 3312461 927696.7 939725.8 0 2113416.7 0 0 2923288.5 2336992 1494587.4 594358.7 584117.5 8988259.2 1321790.6 0 583346.5 0 1671525.7 960482.7 1806576 614458.6 0 0 0 1385213.6 1412449.8 0 0 645413.8 1454168.8 1357002.5 752943.1 733211.2 704175 541656.1 547.4358_288.7 C15877 Anhydrorhodovibrin M-H2O-H Unique NA 547.4358 288.7 4 547.4723_245.5 0 0 0 0 0 0 0 0 0 1318549.5 0 0 0 0 0 0 0 0 0 521153 3366146 0 0 0 0 0 0 0 0 0 0 0 684071.7 0 0 0 0 0 0 0 0 0 2015063.5 1308583.1 0 0 0 0 0 0 0 0 0 0 0 0 1148477.8 637826.2 0 0 1411767.4 0 0 0 470987.6 853698.3 0 0 740242.8 1854810.4 0 1327281.2 0 271917.7 0 0 0 0 1118997.9 2629116.8 0 0 988737.9 0 0 0 0 0 0 1075868.1 0 0 0 276009 1494753.2 1197063.1 6317121.7 389781.1 770458.7 165464.6 0 350963 246287.7 0 6324381.9 706087.9 1451821.8 432211.7 3952438.2 2583387.7 0 544223.8 1383733.3 251064.8 6484024.7 0 2424405.9 568239.5 1477351.7 1138891.6 0 1798153.5 1027761 423497.5 2497558.1 2888515.1 1530121 139384.1 1043812.7 420268.7 0 4290910.4 1499659.3 1450709.8 0 0 210079.8 0 975258.6 2084321.3 0 922607.3 0 0 0 1344034.8 718105.4 933198.6 81190.2 0 476544.9 304560.5 0 0 2759163.7 0 0 0 0 843183.3 0 0 0 4003909.1 0 2388835.4 1364276.3 1190079.5 0 0 376497 0 0 186550 1722497.3 0 3397691.5 0 3869456.1 0 0 0 0 1626014.5 2155416.2 0 0 0 0 718227 0 0 924653.1 2765416.9 2060923.8 0 142675 731788.2 0 0 200865.5 0 1789335.9 0 0 0 1560420.9 0 0 378746.9 0 660510.2 1117606.4 0 1012169.7 554779.8 6868733.5 769806.8 0 0 4142964.6 1122481 571941.7 0 1336565.3 929460.5 0 0 1729479.2 0 2894950.4 0 3855.2 718065.4 0 841929 0 1503444.4 843609.2 1405923.9 0 1076133.3 0 0 195151 0 0 547.4723_245.5 - - - - - 547.4723 245.5 4 547.7221_28.9 2554560.9 803356.9 1851394.6 3798962.1 2524032.8 2843961 7669360.9 2985115.2 3820639.9 3512662.3 4017276.9 3481906.9 3874709.7 3846839 3524586.5 3673770.8 3073891.8 2880953.6 3849097.4 3366842.6 3834173.2 3093097.3 3368309 3762067.2 3559651.9 5174253.8 2829381.3 2330260.7 2894106.5 4137840.9 3344521.6 3599576.9 3516156.6 3846688.7 5054243 3463466.2 4082220.4 3892824.2 2933305.6 3272892.8 4810022.5 3283486.1 4684101.4 2636198.9 2670048.9 3157504.7 2591552.8 3024693.8 3192795.6 1641805 8217797.7 569795.7 523182.4 571729.1 3863590.2 4392329.6 3508398.7 4480320 3877248.3 3579043.5 3623138.2 3891905.1 3847815.4 3795891.2 3074555.7 4852827 3485730.1 3676627.5 3588681.4 4478631.5 3691890.4 3204743.3 4297168.3 4286650.3 1103264.6 2037408.7 3578248.5 3412296 4344475.3 3975632.8 4075468.1 4371180.2 3506316.4 3300554.9 3228653.3 3709714.9 4035440.1 4474130.6 3205915.8 2345703.1 4090005.2 3854965.1 3007594.7 3986479.1 3321474.9 3460987.9 3110555.5 4165061.1 1650942.7 7695054 144098.9 1158274.4 2256315.2 3177415.4 2562491.9 3150530.7 4156321.5 2961301.5 3177323.4 3951348.9 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2559574.8 3988364.8 3176572.8 4127120.4 4103065.9 4402255.7 3316850.5 4285597.1 4399439.7 3894483.9 3389308.2 752823.4 4306871.2 4149001.3 4381337.8 3394445.3 4131192.2 4166098.1 5228601.7 2916683.4 4804819.2 4493743.5 3035286.8 4760200.6 4309504.2 4522563.8 4965366.9 5054123.9 4860169.1 5027691.6 4728915.1 1379291.7 1329396.6 904228.4 4790862.8 547.7221_28.9 - - - - - 547.7221 28.9 4 548.2972_229.3 2384373.9 1521305.3 1501888.9 1462661 477667.9 411345.4 854716.2 1360103.6 638933.9 656151.8 723490.1 571931.2 828893.7 1133955.5 951785.3 905867.4 1021866.6 301287.1 1094452.9 652869.4 0 689856.9 969985.4 935855.6 942963.5 1846511.4 1777711.2 925741.3 890409.1 789719.9 860571.6 1459858.7 698878.6 549889 1547605.5 937510.1 471850.8 758664.6 995324.2 772826.8 1057298.5 735756.5 644647.2 758529 1145422.3 745591.8 1183451.7 840104.5 1550101.1 1422880.9 1760636.6 1992128.7 1961824.6 1885399.5 900843.6 1477289.2 656958.5 834533.2 683669.7 495685.3 1186278 492501.5 1445126.3 847563.1 1225220.6 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11919824.7 12319124.8 12188937.3 1809348.7 10947096.2 12084224.9 12299554 13586878.3 11921801.6 12746266.7 12420183.3 0 0 13029421.4 14122729.2 12817432.7 0 14184707.7 19601001.1 11684148.1 14183396.5 8561430 10451914 0 12411040.8 14746362.7 16934252.9 8698582.2 15056771.6 15468157.1 14339492.1 6649895.3 0 11616009 0 0 0 0 0 0 18757437.2 0 15607755.1 13136254.9 12868998.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3268159.6 0 0 0 0 0 0 0 0 12546545.2 0 3037285.6 0 7260320.9 0 0 12104037.8 0 11817913.8 0 0 0 0 0 548.8483_22.4 - - - - - 548.8483 22.4 4 549.0895_47.9 312628.4 0 0 0 168218 0 0 136292.5 162937.9 255349 0 196715.6 105000.8 191012 0 270709.1 155458 199580.5 504619.7 286982 238590.5 133142.9 1190672.6 277743.1 99398.8 0 0 246616.9 321743.1 0 284672.4 163154.2 0 225322.6 803524.3 0 178704.8 102543.3 283593.3 0 179194.1 0 0 135363.6 182455.4 0 234028.5 160177.1 0 0 0 0 0 0 529670.3 0 38963.4 0 199990.7 0 354098.5 120898.1 0 286437.6 757268.7 0 91617.9 0 158776 0 59124.6 0 0 138207.5 0 0 0 325976.6 368236.7 0 538916.5 238741 0 9464.3 392557.6 292928.4 227505.8 0 0 0 326285.6 623084.1 5464.6 177675.9 161265.5 164399.8 237174.2 0 0 0 0 0 0 432436.8 775376.9 493200.2 138595.4 44188.5 0 36100.6 206278.4 89292.4 345962.5 227651.2 171724 44144.8 260659.6 0 0 207783.5 316617.3 0 97500.6 0 141118.4 193731.5 267032.4 137808.3 93666.1 0 709375.7 0 0 266207.5 594984 17092 125805.1 0 250320.9 0 489729.5 0 213933.1 0 238352.6 292515.6 0 0 0 0 0 0 556029.3 0 284865.4 273102.3 109853.8 536718.8 277092.7 162469 561300.6 188268.4 24460.8 210048.8 0 0 0 0 131240.7 437659.5 88694.1 73994.6 511310.8 0 0 154478.1 31457.3 333022.5 51688.4 106613.5 58809.2 0 0 0 244522.2 363051.3 606532.4 85066.4 0 0 0 84492.8 697383 430336.9 123944.2 150407.4 0 0 0 0 0 0 0 98677 140349.7 0 0 313758.2 0 0 3664.7 0 0 36102.5 0 243099.1 97113.3 665524.5 0 189984.4 265281.4 0 0 0 0 40302.5 151834.6 0 395560.6 219769.5 423480.9 0 274918.2 458532.4 0 0 0 190681.7 0 460790.1 0 367665.7 314049.9 0 0 0 0 549.0895_47.9 C12638 Quercetin 3-O-(6-O-malonyl-beta-D-glucoside);Quercetin 3-O-malonylglucoside;Quercetin-3-O-(6-malonylglucoside) M-H Unique InChIKey=NBQPHANHNTWDML-UHFFFAOYNA-N 549.0895 47.9 3 549.2237_174.9 36829.3 317500 468292.7 429171.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441383.2 483647.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414455.4 445275.1 410837.2 394968.5 521721 498830.3 0 0 0 0 0 0 0 0 74494.4 0 0 0 0 0 69740.9 0 0 0 0 0 499339.8 502636.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432861.6 431679.6 411150.8 406405.4 471303.2 467339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490700.6 0 115704.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92592.9 539783 492426.3 384452.6 226923.1 477239.4 238812.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460566.4 272283.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546612.1 516400.1 338183.9 362331.5 485773.6 435226.4 0 0 0 0 0 0 0 0 0 0 12932.2 0 0 0 0 0 0 0 0 0 434847.4 477733.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373598.2 440968.3 338845.3 0 549.2237_174.9 C10662 Dubinidine 2M-H Unique NA 549.2237 174.9 4 549.2376_47.3 0 0 84736.2 962096.3 1590376.6 87169.7 262994.8 624406.4 952375.6 1170144.5 739575 1264696 6005.7 1846571.4 685914.9 1750596.7 1512252.2 849034.5 2077173 673807.4 762493.1 849288.3 165786.6 1815914.6 0 0 0 3822232.2 154592.8 151728.1 1697454.9 459933.2 0 1718233.3 3205125.9 0 911076.5 2601.2 1946236.7 155628.5 689582.5 1037531.5 35520.3 991216.2 1933465.3 954514 954580.8 946778.5 0 498467.4 117272.9 0 0 0 1111173.1 0 984711.5 606673.1 1710138.3 320658.8 1071429.4 1100376.8 0 2511504 2494575.1 269997.6 716171.6 193566.3 605107.8 547546.7 403182.8 0 244714.8 649916.5 0 0 0 769135.3 976446.5 541551 2240057.4 1455134.5 0 1129388.8 2669934.5 1152488.5 1696038 0 468231.6 0 3249369.4 2644275.9 1031291.9 1238505.9 363055.3 1787903.8 855814.2 0 0 0 354546.5 491114.6 238742.5 861237.2 2285157.5 4360415.1 787355.8 122500 178967.9 615804.1 1814627.9 2043518.3 1236485.1 797693.5 1289514.8 279399.7 489694.1 442236.2 668694.4 848114.1 1688331.8 178330.8 616761 126554.9 808158.5 797131.4 1077047.1 1124484.7 1899533.6 998912.6 3901553.2 301959.8 125539.3 1144517.7 1828592.3 1233064 1491682.7 0 1452905.3 89535.9 1969857.9 113596.6 1272275.9 536175.1 1262985.5 1698880.7 121351.4 215283 147892.4 0 0 0 3667081.6 541602 847689.3 447778.8 865102.2 3625269.4 1345065.3 585832.6 1515751.8 577081 627230.7 182322.6 448911.9 1286904.1 145693.9 0 730493.8 1756672.2 735023.3 853334 2686799.9 0 0 478448.2 424111.4 1095024.4 243453.4 793629.5 401264.1 424715.9 249674.9 281872 1747789.9 563946.5 2448481.4 810624.4 701671.1 202916.9 673323.4 876695.3 3242303.5 1052487.5 668712.9 1485990.3 210451.1 168348.5 0 16941.5 44203.9 276643.2 0 1929485.5 1224111.2 40698.8 726092.3 1736467.4 1805621.2 1389802.9 680958.7 1196599.5 146965.5 1240020.5 172291 1222125.4 1007784 4425642.3 407484.4 660402.4 1858497.6 286421.4 0 529991.6 950867.7 529389.8 1841031.1 575460.7 834854.8 1181798.4 2833539.6 517215.2 709329.3 0 0 293320 288631.8 1317738.6 1149339.5 739768.9 149843.7 935712.6 2419258.1 0 62791.5 0 0 549.2376_47.3 - - - - - 549.2376 47.3 4 549.2682_69 24264.6 54971 0 0 0 617184.3 1128988.5 303155.8 424608.3 0 42207.4 0 543497.8 0 221721.9 0 160121.5 0 88809.1 0 0 29249.9 1213606.4 0 0 0 0 0 0 0 8480.1 0 41728.2 0 0 0 0 0 0 890726 310876.3 0 428149 0 0 771075.5 0 0 0 0 67335.1 104305.1 104364.7 78075.1 0 319746.1 324387 292733.5 1624379.3 0 0 131848.1 291918.4 0 0 0 375623.9 0 1854901.5 0 91152.9 0 0 630334.1 106681.4 99490.8 0 0 0 0 0 0 0 0 0 292916.9 0 0 200886.1 0 0 0 0 505601.7 0 0 0 50494.2 78582.6 69316.9 15879.1 49550.5 66902 427361.7 0 0 0 0 1233175.4 71356.8 0 152245 0 0 0 0 558627.3 0 0 0 0 0 0 32781.7 0 0 0 0 0 75370.9 0 1510909.4 0 75469.4 0 1037176.8 0 0 0 1040449.3 86055.1 0 0 0 56742.4 0 201524.8 122234.3 118647.3 0 99157 75796.7 1214933.1 0 0 0 141897.2 0 0 138057.8 0 0 0 0 0 0 0 292032.4 63823 161860.1 0 0 0 0 0 0 0 126735.7 1467208.6 0 0 0 230326.9 0 0 102979.4 0 0 1094303.9 0 0 0 0 0 0 0 58751.7 57021.3 59901.3 164027 73854.6 95204.2 136774.9 262877.3 680810.8 441254.1 0 0 0 0 0 0 93041.2 0 969551.6 532544.3 0 0 444234 688129.4 211386.6 0 96288.6 67791.8 305554.4 0 0 702486.1 0 0 0 0 497618.6 0 0 608907.8 91717.8 0 0 0 0 0 0 165444.2 88740.4 160693.7 0 549.2682_69 C08843;C08850;C08858 Adonitoxin;Adonitoxigenin 3-O-alpha-L-rhamnoside;Aspecioside;Convallatoxin;Strophanthidin 3-O-alpha-L-rhamnoside M-H;M-H;M-H Multiple NA;NA;NA 549.2682 69 3;3;3 549.3024_228.1 749859.1 384092.8 262259.6 225426.2 0 0 72581.5 153685.8 807971.7 0 0 16588 10668.8 0 175745.7 11159.5 164700.8 0 0 0 0 0 6312.2 0 37950.3 144868.9 185651.9 0 0 16693.8 26033.8 212000.5 0 0 190134.3 59318.7 0 0 31284.6 894467.1 104601.8 0 0 0 59051 0 0 0 103862.6 108859.4 188239.6 123992.6 164226.2 95449.5 0 72129.9 878.5 5777.8 286575.8 0 148426.2 0 84105.4 0 32650.1 0 115820.9 0 1155759.4 1008993.8 0 0 0 0 101118.8 112384.5 101513.3 0 89280.4 0 0 0 110429.6 0 0 58605.8 0 176395.4 0 590439.1 90225.1 0 9882.4 239315.4 0 0 0 64529.7 62419.3 75519.2 70862.5 76433.1 56676.8 239278.3 0 0 0 0 0 0 0 0 97226.1 0 0 0 0 0 0 0 0 0 0 448670.8 0 0 0 1091081.7 0 0 0 0 0 217963.5 0 0 0 0 0 0 0 0 0 0 0 0 130420.2 0 75696.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65913.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58968.4 0 0 0 0 0 0 0 0 17546.9 0 0 0 0 359911 0 194002.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.3024_228.1 C07814;C09852;C09855;C10862;C12234;C13682 Homatropine;Annotine;Annotinine;Norhyoscyamine;Epinorlycoramine;Dihydro-beta-erythroidine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA 549.3024 228.1 4;4;4;4;4;4 549.4515_295.4 1063883.4 0 629069.5 563625.5 792281.6 4371291.1 2674443.6 3798734.5 2400661.4 4728561.2 2351579 2762998.7 0 210998.6 2996700.3 707779.7 0 1107334.2 1422407.2 0 955700 805713.6 1736995 0 252149.8 1374177.5 2255609.9 1909820.5 1711546.6 1389574.9 0 3758589.6 2077390.7 341116.9 1571817.5 2045518.7 544959.2 1494948.3 10759530.6 0 1592260.4 5963593.1 5148576.5 0 3602976.4 7246909.5 1661292.2 11057907.2 962618.8 1824473 841370.4 221127.2 1210467.3 2162700.4 669694.2 3069894.1 53196.1 0 2010432.9 1397020.7 0 3210166 3038235.9 140437.1 0 2368431.6 8115096.8 894650 2201669.1 0 1711901.4 0 1629912.4 0 1813839.3 1626079 0 2714950.1 6854130.6 2715897.8 1421851.5 1515388.8 522807.8 261630.3 7530072.3 7837778.3 8456761.3 0 1771233.3 0 546937.3 1122168.7 209676 0 1170165 6352649.7 9732181.9 1138876.6 1096906.4 613094.8 0 1423097.6 1966103.7 1595996.9 963969.6 0 100801 506019.7 3830189.3 3411306.2 1296179.9 1857278.9 1771226.3 185461.7 1601021.3 0 3445061.7 2480587.6 1321339.6 7847004.3 18718.1 2405478.5 2728997.9 3763084.5 1964536.4 0 3533132.7 2534804.3 830218 1025332.7 0 5222207.6 528264.9 2561222.4 0 3952106.6 0 0 8624306.9 4744197.8 3352791.6 642329.3 8896.6 0 5211041.7 0 5649748.9 4090660.3 1751435.4 991279.7 1655486.5 1345939.9 1993144.8 842415.8 3303204.8 924853.3 962480 1526013.5 1247886.1 1044351.3 2494734.5 1973090.9 1110823.2 1262250.6 957558.3 1911214.4 1359940 1150593.6 15121767.3 789454.8 1031623.3 1077714.5 2267146.1 1923289.7 1275614.5 956319.1 1235352.7 959661.3 1051702 1704455.4 18119632.8 1043019.8 1038471.1 1088380.1 1442512.6 1135434.8 1350606.1 1195480.8 766887 909909.6 1726179.8 1030821.5 2706693.1 1514388.8 1225383.3 1665532.2 1638617.2 1745851.6 1000519.1 0 3176800.5 2761561.7 853249.8 11727020.4 4152324.7 692963.1 1858378.7 1396192.4 1362536.5 1627212.9 2093734.9 2960370.3 4638250.2 1689441.6 1241645.8 133809.3 2841911.8 967036.4 0 4540078.1 3301564.2 1535058 1074289.7 908773.6 14552883.6 1762801 0 349486.4 1017163.9 325485 1135548.4 760519.3 0 1252183.9 0 242570.5 2721407.3 1439142.2 1809331.1 1918795.5 0 2595882.8 1307775.8 1154556.8 1089590.2 261567.8 0 549.4515_295.4 C15886;C15900 34-Dihydroanhydrorhodovibrin;Spheroidene M-H2O-H;M-H2O-H Multiple NA;NA 549.4515 295.4 4;4 549.7191_28.3 6467938.3 647661.7 3308092.8 2388383.3 2242901.6 2563396.4 2811830 4817384.8 2319087 2271719.8 2668821 2263028.4 4225244.5 5683877.5 4557110.6 4277056.7 1973284.5 3768357.8 3238205.4 4375170.1 3396521.4 2082117.2 4410936.3 4991999.5 3398680.5 727812.5 1014405.3 2431256.6 3395858 3085508.7 4447914.4 3850732.7 3344477.7 4425320.2 6533606.3 3523713.2 4158754.2 3878553.6 4723868.6 2343883.2 4341539.2 3940934.2 2027937.1 2827399.2 1895591.2 4446930.4 2921295.5 2224564.2 1040014.8 2308330.1 31453.7 8378527.7 0 1581774.4 3597505.2 5354246 2434742.6 4297073.8 3968738.8 4345899.6 2087479.7 3425660.1 2857103.3 2466960 1928631.3 2621962.1 2220441.2 3464498 2172366.7 4583705.3 4500441.6 2816333.9 5929342.1 2469313.5 921662 835707.4 5027680.8 2674731.3 2201131.5 3220542.8 5026893.7 4410397.6 3675125.1 2424351.2 3759125.6 2199920.2 4406753.9 2651775.4 2586689 3390092 2585914.4 6132696.8 2341011.7 2809500.8 4143202.2 2779189.1 3667728.1 1158783.1 1392652.3 738641.3 392799 1620725.6 2397522.5 1965729.6 3734664.5 2311313.3 2987755 3193281.1 1629329.3 2799480.9 5482276.4 1827185.2 3063259 3807574.9 3997797.8 3331036.6 5074559.8 2145032.9 2057094.2 3978557.6 2090011 3094399.1 1866133.2 920067.5 6475341.1 7228456.4 2882675.6 4395808.5 4521293.4 2065392 2775097.4 4583493 5057284 1991773.9 3773176.1 3411230.9 3969253 2512403.2 4321737.6 2804361 3493274.9 4721945.2 3698489.6 3653799.3 5502691.7 5327520.7 961601.7 1044954.4 1721310.5 2048482.3 480507.9 1971356.7 4241002.1 3064640.8 5620479.7 3420608.4 3537877.1 1841641.5 2928175.9 2803375.1 3072688.6 2186215.6 3428924.9 4351481.4 2621593.9 3490336.4 3823461 1660607.2 3523477.9 3479511.6 6183034.5 3205199.7 1978411.4 3301019.3 1414832.5 3329818.1 4822175.8 3717436.9 4102596.1 5851416 3518688.7 3045631 1844983.2 1508180.5 1011978.3 2427467.9 3801245.9 1976060.5 2007986.9 4750141.4 2983759 4634349.4 4469423.6 1894923.2 5660977.4 2387807.2 3274185.5 2504120.8 8290780.3 432337.7 1235588.5 1444084.2 4468050.9 4500192.7 2166567.1 3566552.2 4727657.7 2396794 1676554.6 3266312.9 3166392.1 2717313 1174920.3 2986436.9 1933212.9 3468011.6 3549707.1 3965124.1 2909801.2 2962958.1 4847737.3 2323225.5 347915.7 1656811.5 5606413.7 4875149 3134065.2 5850445.8 3615798.9 4184677 3576023.3 3066096.6 5542606.8 4868754.7 0 6122127.7 4598499.3 2673620 4080142.1 4230775.8 4513697.8 4347244 4219112.2 1937345.7 823381 716469.9 5040383 549.7191_28.3 - - - - - 549.7191 28.3 4 549.7821_24.5 0 0 0 0 2013740.2 1917201.7 3840115.4 2349054.7 4401100.3 7964881.5 0 1798355.3 2574410.7 2021961.2 2359066.9 2918575 3184606.4 3377028.6 2039964.5 3239667.6 2069722.5 1659541.9 824340.1 5650250.8 1001105.9 0 0 2612232.4 1424805.8 1908418.6 3365899.3 0 2397760.6 1702065.3 0 1314432.4 3445614.8 2647749.3 0 1199052.2 4353999.8 2102638.9 1813168.5 3911161.8 0 1334841 2107666.8 2058839.6 0 0 0 0 0 0 1082416.2 0 2914253 1435473.5 0 0 3080150.4 324814.7 5647853.2 1500158.3 2428878.4 1892744.4 2468622.5 2876117.1 5376583.8 0 0 2264221.3 0 2013158.6 0 0 0 927905 1642686.5 2107270.4 0 0 3441373 4000788.4 1501961.7 470204.4 1709144.1 3440116.6 4845175.6 3002326.8 2255499.5 1967084.9 2557362.1 5980178.7 2130532.1 2520224.2 3159110.4 0 0 0 0 0 0 2423329 0 552072.9 2554418.5 2154859.3 2492956.4 1383705.7 0 3619562.3 6761192.2 2685277.4 0 3315881.8 1624383.8 2093346.6 3585345.4 590402.6 2034657.3 2256390 2732237.6 0 0 0 0 0 5399917 3760882.1 2798555.1 0 0 2245217.6 3045831.1 0 3168322 0 0 480353.9 0 0 0 1509410.9 0 2727121.6 0 0 0 0 0 0 1725081.9 818988.4 0 2269692.5 0 3274331.4 0 1651509 1861114.5 0 2421654.4 1471349.5 2763700.5 2031580.7 6210150.2 2446569.1 3388321.9 4129235.8 0 0 2357734.2 0 721342.8 2136128.4 2128106.2 1380182.4 2064108.2 0 2405167.6 3177647.5 2148887.6 3583588.2 1242005.3 7441744.9 0 3013814.1 3265352.6 0 3623827.8 0 3205354.8 1298726.7 0 1983176.7 0 0 0 0 0 0 3030186 0 2097486 2352331.6 0 3191303 2507114.8 3469398.3 6462462.6 1510534.6 368039.7 1914049.6 2325731.4 5106519 2568418.3 4894954.5 3100609.9 2145643.8 0 1127499.2 0 0 0 0 0 0 2557740.8 1732760 0 0 0 0 0 0 0 2106432.9 2675630 1345706.7 0 1522421.1 0 0 0 0 0 549.7821_24.5 - - - - - 549.7821 24.5 4 549.8506_203.9 0 0 0 493800.8 0 0 256819.1 0 314939.2 0 163776.2 0 0 0 0 0 0 0 474994.8 0 0 352104.2 209195.9 0 0 0 0 488473.5 427297.7 183375.8 0 0 146469.4 0 163240.2 67183.7 0 0 180650.1 0 265631.2 0 0 0 350277.8 56819.5 0 230664.2 0 49714.6 0 381202.8 213413.5 0 221667.1 245868 0 194793.6 0 0 214591.4 132896.2 232450.9 312818.6 210098 0 192614.3 0 0 0 256454.7 0 0 904725.9 0 233216.6 0 208123.5 58895.7 0 392965.1 0 0 0 373400.3 228407.3 0 0 0 0 219280.1 0 223716.8 244386.5 0 246364.3 0 275343.6 324370.3 243875 0 0 0 0 0 0 0 0 0 0 0 560660.4 0 203073.2 0 0 0 83183.1 0 0 0 0 0 0 0 0 304261.4 0 0 0 253643.5 0 0 0 0 193190.8 0 121904.9 0 235602.7 0 0 0 0 0 0 0 0 0 0 0 0 127476 0 124601.1 0 0 0 0 0 0 0 0 0 0 270727.1 0 0 659560.9 138451.1 0 0 0 0 0 271582.2 0 0 0 0 346883.5 0 0 0 0 234909.1 0 361486.2 0 0 146775.6 0 230588.3 0 0 0 172101.7 0 0 182024.4 65996.8 0 0 0 362491.2 109277 0 0 230716.8 0 311809.1 388802.4 381544.5 0 0 0 0 0 0 205935.1 0 0 172578.3 0 0 0 0 0 0 0 0 0 0 0 0 0 390326.8 0 0 0 0 0 0 0 0 0 0 549.8506_203.9 - - - - - 549.8506 203.9 4 550.2441_40.4 822772.3 0 0 0 1014437.2 995998.7 828650.9 215935.4 0 532910.1 1753378 376543.4 0 262859.3 318608.7 621684.5 1374352.9 840962.5 3786435.2 268694.7 714004.6 1023143.2 653490.5 1674034.9 0 0 0 2975146.6 882673.8 1558886.7 1292914.4 261041.3 212316.7 1106583.7 479635.3 398751.1 1027027.7 0 489530.1 268398.1 836759 1108906.4 455309.5 0 484546 1070963.2 0 0 0 256697.3 0 0 0 0 1720324.6 160799.9 855353.3 783285.6 134675.2 808257.7 562777.1 2050392.5 158672.9 2421154 1403101.9 3097666.7 299214.9 1231051 14438 1199383.6 1072294.5 0 1074503 612067.5 0 0 201907.1 1559070 1177395 454897.7 747343.3 1554004.7 307062.8 811881.1 646268.4 286149 0 675666.7 773204.9 605045.4 1593134.7 1119625.5 999375 429125.9 486353.6 1516091.9 0 0 0 0 0 0 0 0 307745 1177679.1 574540.2 0 0 627315.6 364970.7 2311243.5 282828 0 30628.1 255249 0 582515.8 326934.4 500073.3 2061535 0 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4421510.2 3743077.9 3024104 4469166.2 3077782.3 4163951.8 3449601.4 3532734.8 6260500.2 4755265.6 3212342.8 4278534.8 3422876.4 3956947.4 4466524.9 8191128.8 8718002.4 4785989.2 4575302.6 4287411 3440021.8 5783035.8 3742757.4 2961052.4 7595452.1 3297666.6 3158092.6 3866220.7 5978332.2 4582788.5 4140391.8 4789260.2 2826976.7 3984124.7 5749997.3 4030076.5 4821642.8 5366974.5 8168268.9 7109838.2 7730074.9 6442506.8 7748884.6 7462830.2 4439806.4 5936387.4 4166070.7 4418216.6 2601584.9 2618591.4 5377259.2 4288589.7 5624946.4 4210907.5 5418482.3 3970441.7 5080519.7 2904901 2223316.7 3046036.2 3906622.5 3582661.8 3244981.2 3635463.2 8358478.8 8534450.3 3771898.3 3600826 5096735.2 3490514.4 5748939.3 3082367.2 5681688.5 3017070.1 4776629.2 5872418.3 4467556 6060313.6 3484811.9 2823123.5 5494121.9 5924176.5 3907279 3835119.3 3359157.9 5232111.2 4407199.8 8020699 7892157 7678845.3 7229849.3 7550010 7361700.2 2606237.1 4056335.3 4032741.9 4265028.7 4755448.5 3842087.4 5296343.1 3175062.7 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4781084.2 4304485.9 3783131 3420972.8 5066286 3938301 4103462.1 3986298.7 3584090.1 8170728.2 7898557.6 2286273.4 5032453.5 4105518.8 4272947.5 2691640.3 4884898.5 4492132.2 4895675.1 4211089.9 2591817.7 0 3448963.3 5090647.7 5687015.7 3306015.9 3352811 5791784.2 4424254.8 3679776.1 7416336.3 7416285.2 7902546.4 5817021.4 554.107_214.4 - - - - - 554.107 214.4 4 554.2999_204.8 9565885.6 10488366.3 12198754.1 7180703.2 0 0 11844573 0 0 0 15807245.4 6128281.4 0 0 0 0 12085068 5932389 0 0 6046808.8 13925551 0 7222844.6 7299516.2 12756433.9 0 0 16672769 14745129.8 10484683.1 0 14562451.4 0 0 15297886.6 8613077.4 7205316.1 16711593.9 0 0 4123860.4 10742423.1 0 0 0 0 11551440.9 0 0 8298310 8567229.8 9000669.1 9525549.4 0 0 8514743.5 0 7086237 9274111.9 0 13939352.6 0 5973809.8 0 10953153.1 16186950.5 9985740.8 6787446.3 12237427.3 0 14512922.3 0 14093407.3 0 10344564 11886323.2 13430847.3 15469681 14255111.4 0 15653766.5 0 7796133.1 0 15059858.4 10005182 3632811 0 9772839.8 0 18563744.2 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13640980.4 0 12513829.1 0 18569556.6 8377563.9 14694007.6 0 0 10591691.6 0 10718749.7 8559657.8 0 0 0 7458524.1 0 13287488.6 0 0 8469849.8 13021636.2 0 16512517 0 14368757.7 0 0 12078252.4 11778525.9 12007823.4 0 0 0 0 0 13179216 0 21809297.2 0 0 10896640.9 0 0 9040026.9 0 9402452 6773219.5 0 0 10242575.6 8568180.2 0 0 12255952.6 0 9551825.5 8807020.2 0 0 0 0 0 0 0 0 0 9269024.9 8540702.2 0 0 13319690.6 13242225.6 8119828.3 0 0 0 19634393.1 0 0 12099235 0 0 0 6962782.6 0 0 12856607.3 7396225 0 10114257.6 0 15692879.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10946061.8 7491558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12523374.5 0 0 6901225.5 16315877.5 0 0 9505216.3 0 0 0 0 0 0 0 0 17423418.2 0 0 0 0 0 0 0 0 8879744.7 554.3101_202.7 C19917 Pateamine;Pateamine A M-H Unique NA 554.3101 202.7 3 554.3462_217.8 1107554943 1157922479 1365198824 1356125833 556768681.5 616137447.6 670623348.2 986521776.8 845368645.6 928792152.8 886363910.5 807893181.5 619435669.1 828780282 702040895.9 746866985.4 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487008.9 694072.5 729276.1 475574.8 1095047.1 779709.8 0 600114 568405.3 703270.5 717582.7 1585752.8 1685072.2 781713.5 799672.7 601707.2 683916.9 927806.3 596585 477734.6 1285625.5 599438.2 435864.8 575240.2 1222446.9 834258.1 691723.6 661845.3 270017.3 0 982348.4 745449.8 791440.8 771453.7 1427053.8 1433933.1 1430208.6 1272277.8 1506987.1 1346399.4 900266.3 928852.3 650239.1 675247.9 437791.9 379620.4 1062763.3 702491 1006562.6 0 891967.9 650929.8 671113.1 487734.3 333719.1 576599.2 714958.4 630647.2 0 521367.6 1566826 1566888.5 643576.5 507679.1 603428.1 525129.9 0 355034.5 1147482.6 553010.4 871207.3 1108058.1 788534.1 1165687.5 0 462464 955811.9 0 654497.4 802394 630500.9 842514.8 778981.7 1514712.1 1445378.8 1460359.8 1404720.1 1259547.8 1491255.7 0 0 770385.2 0 956153 745435.7 0 346809.6 451688.2 588030.1 844068.4 0 793253.6 642248.5 771573.1 882665.4 647919.8 1076200.6 591398.5 801501.3 1569306.5 772864.2 850004 1806072.7 827338.7 0 409583 0 602973.9 950075.6 570268.1 0 696791.5 635861.5 0 507169.5 752523.2 557246.7 745096.5 872852 711011.7 425268.8 915147 1561693.6 1591221.5 1141914.8 1346974.9 1472376.6 1534601.6 723067.8 767328.8 945481.1 564560.7 670167.3 435423.4 468722.4 912330.7 845429.7 805532.2 633912.9 411109 1208625.7 0 597014.8 630279.8 534000.5 573291.6 503382.8 584727.5 911588.8 1486610 1472512.7 950142.9 574248.1 831107.8 703831.6 0 512969.9 519683.8 677763.8 773243.6 724906.6 633777.6 1185122.9 582468.4 0 585938.7 825620.9 644832.8 808789.1 757173.2 823025.2 539147 1823542.8 1859841.3 1322900.3 1449085.7 1547452.1 1542521.9 578391.3 0 0 949565.8 504690.1 609293.1 569932.6 435288.1 860616.9 530262.2 625119.8 606254.1 573747.2 700796.6 423310.6 0 637041.4 511419.2 689129.6 579428.6 1527909.9 1507378.2 0 0 0 582653.3 484897.4 781768.8 797907.8 894984.5 709097.8 0 0 0 861498.1 1091779.5 434496.4 455744.2 1088519.5 742491.2 661425.3 1382468.1 1354915.3 1450573.6 1072992.7 555.11_213.8 C07817 Mometasone furoate M+Cl Unique NA 555.11 213.8 4 555.2574_47.2 715734.5 0 0 0 1783505.4 0 0 406906 720443.6 1377279.6 0 607254.1 373627.9 1030421.4 0 935354.4 927734.8 860622.6 1299856.9 504176.9 891862.1 0 0 0 0 0 0 1400776.3 433709 0 998821.5 440073.4 0 732575.1 2119784.9 0 892032.2 0 1189730.6 0 902694.2 0 342659.5 1515923.2 2888695.9 653021.1 3004247.3 3465841.3 0 0 1229473.5 0 0 0 1358676.7 0 684275.8 723384.8 891893.2 0 1586639.2 766612.6 0 1513479.6 0 328972.4 904510 84674.1 831788.9 0 787828.2 0 599480.2 908211.7 0 0 0 801987.7 1206920.9 832291.4 2579583.4 0 0 744448.6 2930330.5 779819.9 2120804.2 0 424867 0 1683758.4 3425576.5 1382105.7 983461.5 768560.9 1271077.7 1436610.8 0 0 460190.2 0 0 0 0 3258685.6 2264972.7 1178204.3 296390.8 0 715951.7 1349013.3 1203950.9 1514316.7 516496.1 1693609.7 0 546174.8 90248.1 0 1258245.5 1051695 94271.3 992823.3 0 1465125.3 1349269.9 0 846904.8 1137231.1 0 2166279.8 871432.5 471902.4 1524399.5 2845007.6 629533.2 703114 1971547 1062400.7 0 0 314067.1 1462404.9 530371.3 1881008.5 1309886.9 0 0 0 0 0 0 2234157.3 492236.9 1111987.5 0 1375114.6 2059594.4 2344142.2 946882.9 1993963.1 1141273.3 765981.8 627397.4 771462.2 1358138.1 527456.5 588995.5 556479.6 960977.3 686042 934017.5 1906468 0 0 630541.1 893958.8 739484.8 624118.4 1140544.3 723314.1 792792.5 0 713958.2 1570941.6 976996.2 1174236.1 0 0 685230.8 1008900.9 876392.7 4924725.4 1321648.9 877086.1 630854.9 0 0 0 0 0 0 0 727824 703253.1 0 397937.9 1093500.6 872611.5 1840668.3 1165263.5 1006422.9 0 1047862.9 0 708658.3 1579256.8 3107346.1 778703.7 0 2427504.6 0 0 0 1136342.5 573140.1 1059809.6 411391.2 0 0 3261636.2 1070424.7 0 377747.8 0 656807.3 518293.6 724754.1 0 1294984.5 0 1044873 2071745.6 0 0 0 348171.4 555.2574_47.2 C00831;C08849 Pantetheine;(R)-Pantetheine;Asclepin 2M-H;M-H2O-H Multiple InChIKey=ZNXZGRMVNNHPCA-UHFFFAOYSA-N;NA 555.2574 47.2 4;4 555.2968_78 0 58321237.3 544650035.9 564963969.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633237960.1 615036982.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617926000.3 592903330.6 84675983.7 72875282.2 645360025.2 622384461.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656628075.8 676132244.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574627869.3 481913659.8 56984608 102757605.5 566689901.3 494492603.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464292568.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774451606.7 719857204.6 110874934.4 86837583 551459769.7 524252393.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434703955.4 470095378.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774927034.4 748468297 84365244.7 87710050 613914250.5 541726483.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629281558.5 593933902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501311587.8 478432389.6 86263010.7 0 555.2968_78 C08797 Cucurbitacin E M-H Unique NA 555.2968 78 2 555.3048_204.8 4036338.9 2702367.4 2954929.4 2817195.3 2707126.1 4119969.8 0 3635584.5 4426280 3379001 4653499.5 3387597.8 2420088.6 3975474.4 3253067.5 3462594.4 3969359.7 3603325.9 0 4313781.6 3273609.9 4838981.5 4794233.5 0 2596018.1 0 0 4728703.4 5713468.5 3881071.3 3427544.5 4132860.6 3747875.2 3594612.4 2900947.9 3879669.2 3910820.6 2951513.7 4453275.2 0 5169834.5 1758647.8 3439793.7 3086559.7 3440882.1 4363948.2 2360286.2 3831614 2917919.6 0 2424998 2180155.9 0 0 3717785.5 3546350.3 3629632.5 3976860.4 2977907.2 3452660.7 4436664.8 4778749.3 0 2325922.4 3928629.7 4725817.4 3750638.6 2023113.7 3763928.4 3351824.6 5197215.7 2622249.2 3205981 4903280.8 0 0 2133098.9 3936763.3 4981813.4 5300725.3 4345103.8 3833365.6 3867581.9 2913729 3620940.2 3496671.8 3593623 3384913.9 3673347.7 2530661.1 4191822.6 4529204.2 3253419.1 4420406.1 4760949.4 3988142.2 3126417.5 0 0 2181191.4 2311015.2 0 0 2945880.6 3803386.5 3384009 3539168.2 3733266.1 0 4579007.5 3730542.6 5269924.2 3820598.7 4146327.6 3896697.1 3885946.1 4240847.2 3906434.4 3527054.4 4417300.6 2689704.5 3876144.6 5305306 2884307.4 3780765.9 4777771.1 4281036.6 3909312.4 3612951.6 3741129.6 4135321.1 0 4108832 4431370.7 3644185.8 4140573.8 2799219.2 1988946.9 4278277.6 4963712.5 2755025.9 4027575.8 3343161.9 3370406 3869378.9 3717878.3 0 3997347 3174366.1 2382341.1 0 0 3491579.2 3094860.2 4036326 3057603.7 4400477.5 3190235.3 1713000.8 0 3902265.4 4256442.8 2773025.8 3533858 5774195.6 4480994.7 3121307.7 3203915.9 4567945.7 3542152.5 3084251 5732568.7 4563062.3 3605492.8 0 3491346.8 3226559.6 3284683.9 3411191.1 3831302.2 5295288.3 4266702.4 3289300.8 4048569.4 3199041.1 4633831.4 4090625.4 4225358 2694230.6 4674150.9 3626845.4 3653757.8 3666239.9 3098385.6 4237128 3724846.4 3796575.7 1953793.6 2107919.6 2372583.6 2551657 2871937.3 3053576.7 4128807.5 5357481.7 4777799.2 3353512.7 3166972.6 3208670.8 2772894.6 3587125.2 5624397.7 4570579.5 4397427.5 2680268.8 3728758.8 4608368.3 4098790.8 3689746.4 4052793.7 4368769.1 3358501.3 3438002 3400932.1 3408417.6 4538508.3 3913389.3 2722580.6 0 4372711 4884660 4260128.1 3181757 2192724 2382953.3 3110210.9 5747049 4320535.4 3330981.1 3180743.1 4122508.1 4219095.4 4090963.7 2813435.5 2763452 2471755.3 3748428.5 555.3048_204.8 C04100;C08804 1-Linoleoylglycerophosphocholine;1-Linoleoyl-sn-glycero-3-phosphocholine;Cucurbitacin P M+Cl;M+Cl Multiple NA;NA 555.3048 204.8 4;4 555.3497_216.4 330334079.7 327340717.4 356234060.6 390870693.5 158289563.7 166290631.9 192127574.7 289884881.2 250010751.6 266744633.7 264726836.1 232504814.1 188148257.3 237229336.6 205098855.2 219387529.8 187372186.6 209224202.1 331448502.4 268852806.8 184140490.9 233208775.8 196805254.1 196507507.3 244417675.9 460990469 469093661.2 272943107.7 257030027.1 249438674.7 233740709.2 326842134.4 216719275.8 177051978.2 268277672.7 198630394.1 207049913.5 214593422.8 331799430.7 266387178.8 225726480.1 265269459.8 184564511.1 246238228.3 294763676.6 247403074.2 263523010.6 291557854.4 441720005.3 427554269.1 463678021.2 369308281.8 437592944.5 401539424.8 259289337.1 329185052.9 228415574.7 250176380.6 148109063.4 161031560.4 333108582.6 258327019 315711833.5 264039731.1 342270178.8 228328826.9 292087562.1 163453317.5 136139295.5 174945837.2 236437535.9 218269755.5 186301077.6 206142675.8 430639799.9 422225392.2 210436645.8 198968688.5 270369405.5 197307044.9 315708239.8 184694721.3 309472453.7 172573092.2 271589055 309876523.1 255575274.8 315713262.8 194058457.9 164331238.5 302686599.8 327066879 225882194.8 211114306.3 175529707.7 277065137.2 235197473.2 410854173.9 401693044.2 387167252.9 384826946.3 407505004.1 413760861.8 172127986.1 239177442.9 256686577.9 261905294.6 267518146.8 234964412.7 289192492.2 197236071.8 276247806.5 206200346.8 299178556.7 240604085.3 249287349.4 245185743.1 227242235.4 285313826.1 217490158.7 305549747.3 246108732.6 288422652 448623524.5 260051505.6 330824283 272574104.7 261139396.4 234782510.5 259559775.9 228253885.4 241203326.5 296860908 324170030.3 210024778.5 245443092.5 254321196.3 48255807.6 207468979.9 263702365.5 224811035.4 271061729.8 291842149.1 267101307.7 267419165.2 321259767 429904548.1 426690095.6 378827241.4 387905445.8 426972669.5 385384701.3 189277825.4 249099996.3 196550471.3 215377817.5 215702944.9 207433313 179103906.2 278428782.6 268883107.6 269401132.2 202864414.1 165680820.2 368003976.2 264266120.9 167848804.4 220934384.4 200797049.7 200487271.6 166855945.4 199536520.5 267586703.3 452775289.6 433615604 302348171.7 206263177.4 296247043.4 302065403.9 232624500.5 202286862.8 254520270.4 204319158.5 264789732.6 236557396.3 197239288 397080926.4 218236802.8 278281007.7 197985108.9 249113103.4 191736243.8 276651796.9 285871453.2 309428468.4 239994913.7 502263008.6 357577253.8 380480368.4 387226804.3 434946480.4 431000698.3 260932264.9 170371663.3 245962029.6 281419107.4 200971187.4 244397082.8 214778939.2 160061303.5 247773685.6 239869640.6 271896828.8 264245001 248231745.5 219380964.6 205506840.1 279707745 234953311.8 239662919.4 220858740.9 200712435.5 418784365.6 437549876.4 132115127.5 277846886.6 258830621.5 246612482.3 168926929.7 279607660 252391253.9 299875393.6 250438658.2 157540035.3 133285552.4 206451356.5 275640638.9 346263077.6 186747857.2 198160362.7 323538780.5 260392361.4 215614145.1 402557030.7 419397524.3 410508899 330126924.2 555.3497_216.4 - - - - - 555.3497 216.4 4 555.4406_224 3252969.2 2143604.1 4137950.9 3946399.6 2815462.4 4865555.3 1351151.6 2257848.1 10279994.6 31535996.5 8030386.9 2946875.7 2753153.8 1524070.3 3486138 4270669.6 3038164.8 5141882.9 4405969.1 22333661.8 50507439.5 6967724.3 1213775.2 2355756.6 4649511.1 4760976.2 4353887.7 2910385.9 7228836.6 7372450.8 4374832.8 3767472.9 27152262.4 7475526 2792982.1 7922556.7 6838602.5 3495219.9 1294709.3 8183474 695940.2 6257877.8 28578189.7 9252977.4 8304160.5 2083165 9183842.1 2344460.8 4080441.1 3847467.8 2723805.4 877657.7 6752180.4 6086410.6 6456955.3 581577.8 26570245.3 20024775.9 793668.5 13342336.1 4666119.4 11301029.8 0 326956.5 1953985.6 20244361.8 0 43657.8 14136216.5 23934707.7 8736427.8 22245758 933905.3 23155600 5474059.7 6020705.4 0 179247.7 10625841.6 13992140.9 7631681.6 2229222.6 10235619.3 363044.3 312747.1 0 2864186.9 0 7640826.5 4673764.6 913644.2 3659824.5 5627526.6 3137420.7 5470355 6536143.9 30086161 2658497.1 2381710.7 0 0 2223802.5 2174988.8 0 30936582.8 1779220.7 8200469.3 2185833.4 28034528.1 12929598.3 33336.3 1508933.7 11483832.7 1444316.3 29909328.6 0 22101607.9 3238007.3 4025220.8 6599732.2 0 11373213.3 7535536.3 1774832.8 11854939 20327997.5 7870223.7 1064573.8 2957201.3 363447.8 0 27582478.2 8406211.3 5089744.1 886928.8 0 1253247.8 0 3008017.6 9820750.1 0 3242616.5 0 0 4378036.7 11260728.7 3467221.9 3728133 0 0 3184163.3 2876438.2 964763.7 0 24797383.2 178523.6 5331093.7 1451726.6 1055814.5 10958626.3 380868.9 608553 3352275.6 26104040 5030784.8 15603285.3 16584068.2 17169322.8 1478489 2486733.4 6290282.6 0 0 4233509.5 3916969 0 24891219.5 81902.5 22734718.4 2906255.3 5682921 0 3125735.6 10439792 17715133.6 2436066.5 976268.8 1055219.9 0 9958649.3 0 432585.2 14545031.3 23489728.8 14514155.8 0 7557781.1 8309727.7 465230.9 2460071.5 4234896.6 4179225.2 7362869.9 10874677 2945908.3 3337053.3 7738601 0 2728839.7 4245760.1 5740351.8 15265354.6 7969327.8 2516705.5 6497645.3 3534976.2 60117518.8 4007767.7 4892215.9 5478834.7 11632110.3 6221502.5 3922023.9 3894247.2 12471632.8 5327886.1 2441380.3 2715723.8 9192548.1 2213470.9 10997812.5 3759722.9 3908430.2 6643836.8 0 5803855.8 0 5547008.6 4705928.7 9067425.1 0 8430879.8 2407555.3 3898908 3971678.3 2306157.1 2492604.2 555.4406_224 C06426;C06427;C07289;C08315;C08364;C15201 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate;Crepenynate;(9Z)-Octadec-9-en-12-ynoate;(Z)-9-Octadecen-12-ynoic acid;Crepenynic acid;(9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N;InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N;NA;NA;InChIKey=CUXYLFPMQMFGPL-MRZTUZPCSA-N;NA 555.4406 224 2;2;2;2;2;2 555.5889_213.9 1219394.8 1279957.3 1184396.1 1062270 579394.4 526838.4 420620.3 919691.5 725943 808318 571467.6 656395 332486.7 710149.6 595074.4 609492.4 580556.1 436517.1 987492.9 790299.5 604896 769561.3 538913.7 532152.6 681445.7 1586067.3 1357125.3 813151.3 542572.7 529140.1 789922.5 793468.1 665036 556389.2 1007029.2 385427.7 548577.6 554074 914298.1 899513.4 674586.8 859348.5 541057.9 768608 1012252.3 782067.7 874791.8 799593.5 1232952.6 1357636.4 1504965 1176312.6 1291128.1 1379553.8 835389.1 1048503.9 600366.1 793516.7 0 449144.6 909262.3 557224 936008.2 648955.6 1003939.5 644794.3 0 462035.9 253140.8 331451.9 720818.1 668881.5 540720.6 573255 1273780.2 1238278.8 648601.1 685239.3 852575.4 645454.4 890902.5 550590.6 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30348414.2 54492885.5 58709909.7 41154204.2 39406612.1 32951143.1 51498735.7 43765488.1 76993969.6 75415923.7 72586715 68182850.7 74799099.6 73628554.8 27558250.4 41102880.7 42716169.8 44620654.6 47201116.1 39750575.2 49700993.6 33160575.2 46835143.4 34279958.3 53196561.9 40520358.3 42800586.4 43268176.9 37965402.6 50195128.2 37443388.7 57840768.9 40981197.8 51222898.1 89348299.4 43884099.7 64367070.8 53650818.2 47424824.7 39870082.8 46467298.3 39401612.4 40666202.4 53844719 57278314.5 35155023.2 43324909.6 45592472.7 12274731 36908890.9 48760110 40529609.8 51762490 56310551.9 50008752 47097760.3 61013112.4 89470112 88632419.1 68528710.7 72577895.3 80330282 73685689.6 35757446.1 45446160 49573363.6 39265527.6 38077098.2 37357777.6 31618332.1 50656496.1 48420999.8 46783109.1 37354668.9 30743882.1 64749061.8 47601632.9 30785877 38507271.4 36200771.9 37103660.4 30509721.5 35699685.5 46909025.1 86155061.1 77862063.9 55498638.3 36841392 54625156.8 54096396 42585029.2 36694939.7 48171344.5 36755486.6 48717533.7 44545305 36095941.8 71934844.5 39534374.2 54816718.2 36497282.6 48792041.4 34345719.8 48611426.3 49958271.1 55197132 46009848 95478503.5 64162518.3 73908463.9 71367670.8 82118313.8 81426838.7 46249845.1 29944823.9 45532540.3 50165773.6 35083935.7 42470163.2 39530702 29789644.2 45586655.5 45146291.4 49853006.6 47280623 44834812.5 39933321.3 35981425.1 49553025.2 41960296.9 42692487.6 40928327.5 36423023.3 78438623.9 78103662 24855062.1 51637120.6 45848999.3 44120303.9 29944197.2 50069992.9 46949907.2 51769237.2 48362163.3 29411620 26849482.7 38472318.7 54192723.6 63941680.2 36747776 36591578.5 61017360.5 48772796.3 42795149.5 77217197.8 78824531.2 78694372 61697949.4 556.3523_214.1 - - - - - 556.3523 214.1 4 556.4443_224.2 1132623.9 694866.2 1512748.2 1456060.1 938856 1731053.4 402636.6 782720.9 3828325.2 12174432.4 3121457.7 1021422.5 975350.5 500853.2 1257995.2 1562662.9 1050083.3 1856678.7 1589564.1 8488232.4 19533357.5 2689844.5 371008.9 835860.9 1693598.7 1700540.2 1693102.1 924966.6 2752034.5 2754273.6 1593275.1 1392040.8 10423773 2745448.1 943876.4 2982291.9 2528266.6 1222400.4 410691.1 3005557.4 0 2246283.9 11056335.4 3556186.9 3152612.4 687403.5 3444805.9 767673.6 1437056.1 1423764.9 935818.8 414407.7 2640951.3 2334008.7 2264374.7 172310 10663529.1 7612694.7 323308.7 5283051.3 1642023.1 4450385.1 0 16950.6 692056.2 7637508 0 0 5439410.9 9548109.6 3248342 8167241.6 332210.3 8819499.2 1976501.8 2250095.7 0 35142.4 3941129.1 5541170.3 2784139.5 932865.1 3725303.1 56578.3 0 0 1053242.4 0 2879732.7 1774674.3 217738.6 1466886.6 2226499.4 992568.5 2008820.1 2422849 11631139.2 1108789.8 755962 0 0 811412.6 803252.1 0 12480113.7 704941.8 3250534.5 846126.3 11184044.7 4990125.4 58922.3 601249.4 4471760 480762.7 11689311.4 0 8345325.9 1061564.7 1548100.1 2511789.5 0 4436844 2925172.3 657095.3 4615757.1 7727735.8 2953964.5 366125.3 972456.4 43058.8 0 10462233.1 3292204.7 2001164.2 386420.8 0 428961.9 0 1120599.3 3811139.4 0 1224873.6 0 0 1733050 4299589.2 1257322.5 1337727.5 0 112078.6 1072316.8 1069417.5 168078.1 0 9177880.5 0 1944915.1 358878.9 347383.9 3889570.3 0 127938.2 1166099.7 10365267.8 1907488.3 5587671.6 6674593.7 6220845.9 387770.8 711479.2 2437555 0 0 1411382 1232471.7 0 9630083 0 8826630.8 1084987.2 2191898.1 0 1148144.5 3729944.2 6681429.1 791564.1 511211 281410.3 25715.8 3858862.3 0 0 5998196.5 9128502.3 5091225.5 0 2580589.1 2872859.4 47667.7 926110.9 1540741.5 1464052.3 2770711.6 4123950.2 967058.2 1229740.3 2927846.8 1106642.9 987812.6 1702083.3 2167981.5 5700273.4 2893118.9 1551977.9 2457162.4 1400736.8 23458703.7 1517924.7 1793893.1 2194523.9 4424086.7 2203340.5 1338505.2 1285312 4914943.4 1968290.7 703078.1 821822.1 3561836.6 724021.3 4055489.8 1493921.4 1515070.5 2495048.9 0 2076741.7 0 1950873.5 1751892.6 3516464.7 0 3126024.8 969427.4 1476565.7 1423478.3 714745.7 0 556.4443_224.2 - - - - - 556.4443 224.2 4 556.5959_21.8 7164677 1421021.5 2090153.2 4274676.4 6889736.9 11833528.5 10482591.8 7090636 10247270.5 9075967.2 12905154.4 10447806.2 11012796 12360680.6 12747083.6 13954512.3 9492958.2 10719438.5 9924135.7 10753233 13274558.5 11275838.5 8986902.6 9494805 11495926.8 4297546.7 2838204.4 6069672 9066202.8 10329517.2 9318915.4 9984608.7 11673774.8 9299541 12436530.1 9657670.4 9663377 10150695.4 10641325 12671599.9 13105920.7 10516255.7 13615518.5 8808268.1 8530972.5 10781918.9 8002148.3 9306351.1 3848680.3 4078657.2 2455970.1 0 3100667.7 1766916.1 9743946.2 13261196.8 10315783.9 10766250 10900346.2 11135905.2 11410208.2 12176689.8 10512772.8 9497432.7 10967987.7 11322120.4 8586383 11222582.8 13552474 12286381.3 10227094.3 8549062.1 10877887.9 12452823.3 3057461.4 3137228.8 11783147.6 10384928.5 9063186.6 11210114.7 12979256.7 11462583.1 13730203.6 8989061.3 12607143.2 7343590.7 9848534.4 9366707.4 9791739.8 5989906.7 10745909.4 9774523.7 4862013.3 9068581.2 9746579.2 7730047.7 8851324 2938677.9 3456946.7 1405924.6 645884.3 3065148.4 2894289.7 9656196.8 8800610 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3202811.4 10893292.5 12492498 9736595.7 9563181.4 10832510.4 10460745.9 9786898.7 9568878.7 9917392.3 9470807 8094993.3 10663902.8 10384551.8 11909674.2 9153940 12202984.5 9324746.3 10075009 12012912.5 10257012.6 3268410.7 2706316 12808032.3 10299431.7 10525526.7 12223095.3 10308521.3 10520012.1 12239783.7 7741256.2 10362378.4 10274533.2 0 11624717.5 10545114.4 13227920.4 11514043.4 15013048.6 11903247 11673708.2 12467786.2 2417778.6 2989288.5 1766882.3 10589494.9 556.5959_21.8 - - - - - 556.5959 21.8 4 556.685_22.6 0 0 0 0 0 0 2392440.7 0 1987121 698008.4 1566167.1 1664548.8 2094740.1 0 0 0 2186213.1 0 699234.5 1333815 1586870 4095305.4 1096404.2 1513153 1016573.2 0 0 0 0 0 2353503.7 1133449.5 2477417.4 853417 1553194.7 1445101.4 0 0 0 1474520.8 1825795.6 1356522.6 300591.2 0 567003.4 381735.1 0 391191.5 0 0 0 0 0 0 2254343.2 1527568.1 0 1581832.5 195009.4 0 1748133.1 0 0 1875959.9 0 731179.8 0 0 878092.4 1674989.8 2591201.8 921954.4 0 1726732.2 0 0 180726.8 2826018.6 1171903.2 1569584.6 1240248.1 545450.4 0 1133590.6 2275706.6 721583.2 1194039.1 0 1973566.5 0 1784580.5 2623177.5 0 462437.2 1110624 3057675.5 1546734.8 0 0 0 0 0 0 1452923.2 1004030.5 689370.8 1158349 1761700.5 848798.9 1163451.7 728725.3 0 743382.3 0 1020543.1 1361877.8 1534464.7 0 0 1066597.8 0 1403561 899905.6 0 1489623.9 1371361.5 1086950.3 2542110.7 3912335.2 764629.5 799432.7 1391315.3 1034433.2 1394264.9 1068399.5 828900.7 4252676.8 0 720157.9 3575278.2 3174558.2 2009582.3 0 0 1430994.3 1556646.8 0 0 0 0 0 0 0 690802.8 0 2032632 1307153.8 0 1578522.8 399356.6 3281610.4 0 0 1910787.3 774101.6 0 693181.5 0 1635049.9 0 2887990.4 1220790.7 0 0 0 0 1786882.8 0 3226808.4 542154.4 0 0 476394.4 791150 0 0 0 1449694.9 0 1406540.6 0 1639531.1 1677306.8 0 1264944.1 0 0 0 0 0 0 0 2325044.1 1336232.4 0 1750401.3 3387698.1 0 0 255551.9 428584.8 802270.6 0 1320411.9 0 0 1134259 1727905.9 0 2230976.4 1059971.3 0 0 0 1174946.1 725539.8 0 418397.7 0 1367956.7 0 0 865344.8 1946809.2 0 1403257.3 0 3536517.8 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9803570 6093317.5 7255289.8 8080404.7 7188309.4 12043830.9 9888407.2 7306407.9 7304469.9 9808623.2 9881112.3 7298347.8 4787490.4 5513672 5947603.1 7489473.2 3933722.7 5105496.6 4159877.5 5556738.3 5753342.1 5515061.5 5194984 4835792.9 5152711.6 6772477 5163653.3 7349027.6 5525890.1 7289113.7 4676338.2 12714051.4 6748455.4 7356599 7670987.6 5787098.4 5321922.8 6356904.8 6605146.1 5349247.8 7308594.4 7252730.5 7742389.9 7502710.9 5846546.9 0 7049643.2 5567611.6 4764453.6 5423459.5 6243339.2 5619563.2 8737827.3 6602138.5 10579698.1 11814870.4 7062453 6139070.8 9728316.6 7071606.3 8014289.4 5028473.2 8110205.3 6388921.2 6723620.8 5946566.9 8021310.7 6014223.3 6337720.1 6153442.7 6939087.9 6751400.8 6856963.8 7244960 5856016 5561912 7124781.9 5544830.9 4143701 6220282.1 6219381.5 11292271.1 9363254.3 5648131.1 6372664.3 4852839.2 3891625.5 6264142.8 7070586 5997123.2 5969781.2 6031113.9 4484800.5 6226676.6 6580963.1 6572384.5 6046124.8 7449800.5 6280095 5709129.7 4387922.7 5410433.2 6968388.6 6857475.2 13058878.4 13687053.7 7364802.9 7069477.5 11319381.6 11091530.3 7206891.1 4704456.6 6366337.5 6139235.3 7135696.9 7232511.1 7557778.2 5921636.9 6554647.5 7725322.5 8266556.4 5190447.8 6547314 5726870.5 4664892.9 3286016.5 8031199.3 5300270.7 6177743.9 7446863.1 10314232.5 10161031.5 6071922.4 6134847 6447267 5432638.7 6562179.4 5062581.3 5020840.9 7721007.9 5271517.2 6758271.8 0 6133405.3 6828157.6 5128052.7 6476144.7 6680053.9 6466253.4 4762351.8 4006409.4 11197178.5 10577325.6 6937026.4 4412482.5 556.7246_23.7 C16532 Tetracosenoyl-CoA;Nervonoyl-CoA;(15Z)-Tetracosenoyl-CoA M-2H Unique InChIKey=QHZAQVTVYPHLKK-GSULRRKWNA-N 556.7246 23.7 4 556.7935_144.2 0 0 0 0 169083.5 0 0 60419.3 0 0 0 0 187588.9 105986.5 0 201833.7 0 155212.4 75108.2 0 0 152263.5 0 0 0 80114.6 0 0 150240.3 0 0 0 0 0 119057.8 0 0 0 0 0 106482.9 0 207473.9 0 104577.5 0 0 0 0 0 0 0 0 0 0 0 0 0 110584.1 0 0 0 0 0 0 0 81809.9 0 0 0 0 0 0 0 0 0 91934.6 0 0 0 177761.5 0 0 101382 124779.9 0 0 0 75983.2 0 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21595501.8 24214252.8 23314568.8 27044077.6 23727801.5 24622688.4 21634073 23196365.9 24583192.1 25306980.6 23698807.5 25029004.8 26086054.9 25004777.9 23903295.4 21431886.3 7884918.2 7787621 22628089.1 22651347.6 23061130.5 23012598.3 24427022.5 22532911.2 22757105.7 14957841.4 26518595.2 25908990.3 4446993.5 25935057 24124810.9 21810005.2 25213777.7 23280433.9 23837726 22570757.1 23850623.3 9142123.9 9189052.8 2536992.5 23730936.2 558.8131_24.6 - - - - - 558.8131 24.6 4 559.025_190.1 114650.2 0 0 0 1061403.9 73601.8 78472.2 120942.2 138389.5 204078.6 0 126389.1 76078.6 142121 100592.3 104402.1 142644.3 128546 36558.6 69113.4 57488.7 49993.1 83788.6 0 58215.1 0 0 0 2222241 0 405986 94431.2 0 49950.4 132528.2 0 0 0 0 1002240.6 105387.1 0 0 33364.4 43848.3 36389.4 57526.8 81255.2 0 0 25603.7 131583.8 0 0 325157.8 208792.1 257433.6 253895.7 197913 145248.1 266514.6 247464.1 202512.3 209564 126612.1 268749 87440.1 257936.2 250008 293505.4 461923 246270 162939.7 146905.5 0 0 260629.8 149386 235926.6 238708.7 159341.5 273667.9 319668 314999.4 186238.8 201152.4 166685.7 118586.9 112895.1 44558.8 221139.7 197962.2 305679.1 163124.7 96153.2 160711.4 199897 0 0 0 71789 72899.6 84151.7 147187.8 46923.1 105721.7 152636.7 87902.1 233112.3 137671.6 151596.9 123044.4 82710.3 97533.7 186013.3 50358.7 0 148015.4 0 61832.4 79856.4 0 152454.9 0 84752.7 109456 156904.1 0 0 0 111978.8 0 0 137298.6 0 116027.3 80818 0 439790.9 164921.5 0 151471.9 141083.2 139689.3 217002.7 1259818.8 0 0 1567450.4 56916.3 1123075.6 311270.7 144108 300172.8 265060.5 0 0 0 0 63767.1 140669.5 58510.3 132635.1 161563.3 0 122411.1 99345 0 1877974.8 0 101977.9 67973.9 98284.1 0 12728.8 96317.2 301250.7 40489.9 96197.8 0 20943.9 187324.5 0 163785.3 92132.9 0 125711.5 219994.6 33615.6 0 0 376072.3 14600.7 0 0 114907.4 0 0 25472.8 0 0 0 1207170.2 0 0 80873.6 116142.7 25949.7 26439.7 0 0 0 32965.4 0 0 0 0 31588.8 30613.1 0 0 0 0 0 0 0 0 0 0 0 0 0 160362.6 1456572.1 0 84406.8 50224.7 47923.5 97669.9 30420.4 0 31250.6 0 0 0 0 993448.5 559.025_190.1 - - - - - 559.025 190.1 4 559.2311_240.7 767268.3 321499.7 939162.5 441546 528944.2 351207 147774.4 186946.1 946893.2 8637225.8 3214091.1 316293.1 705951.7 141282.8 578634.2 744962.4 1459276.2 1331540.8 2211868.4 4866401.1 12580474.5 1616375.3 0 797642.5 1599392.9 1762362.6 907245.1 928050.7 2191918.8 2542923.6 3178773.4 1014040.7 5759546.3 4735802.5 725209.5 2329723.5 2947406.6 735148.2 0 2367179.2 0 2874099.8 4869200.2 2102165.4 3454382.4 154926.6 2774790.6 265466.4 1248674.5 1357545.2 732404.8 1139806.5 3554850.5 2349331.3 1835562.6 992310 7912855.6 4854029.9 275599.9 1083313 741060.1 3482287.5 0 0 0 5730074.8 0 0 4165243.8 5948145.5 2651464.7 4012096.5 0 3575258.8 2373100.1 1931238.4 0 185545.2 2977532.2 5538850.7 1316297.3 1328042.9 2324340.6 95573.7 315438.3 0 2100178.7 0 433007.3 2004789.1 0 656749.4 0 42325.4 1833571.7 1721284.6 7304415.9 1020023.3 633565.7 0 0 907981.3 746204.6 0 9457591.8 1511946.6 3071029.6 949309 7134077.8 3768462.1 0 132564.9 2899059.5 701945.6 9654873.4 0 3370697.8 758397 1407730.8 3048654.4 0 2730459.3 1685643.3 887297.8 3540663.5 3164144.3 2732074.9 282832.1 1886792.6 491790.9 0 5451038 1785681.9 1276850.7 35710.7 0 224713.5 0 1904329.2 4195734.5 0 944530.3 0 0 1834045.4 2084655 2365177.2 1583001.6 465627.6 365286.9 1104984.3 754399 47274.9 0 6082307 0 1111062.6 248966 62709 2111783.5 2035011.1 379598.7 448931.3 7348028.8 1112521.4 5442286.1 3412309.1 3212354.6 410279.3 849164.4 1056672.9 119633.9 0 1345724.7 1438418.2 0 5968885.2 31312.9 6962317.7 336362.1 224572.2 0 144462.4 6759798.6 4603302.6 535151.3 303903.9 379541.5 0 1580627.9 0 252984.7 4032790.1 4072789.9 4654379 285290.2 2096983 2081190.8 210919.7 546541 1427290.6 1249317.5 1716246.8 2486412.8 1584072 928860.6 1640958 515104.7 668816.7 1254151.5 913645.6 3411805.1 2522103.7 0 1887144.5 938837.9 13507861 2222226.6 741100.9 1056730.1 6621251.6 1773926.7 1568815.9 1585277.1 3144798.1 600093.6 1027156.9 576709.5 2182107.4 559550.4 6461360.4 2254842.3 516194.4 910961.9 0 1568442.2 0 1928894.9 1846368.1 2399442.4 0 1744514.8 851288.4 1119315.1 1620889 500305 748521.8 559.2311_240.7 C11726 Chloramphenicol palmitate M-H Unique NA 559.2311 240.7 3 559.2711_158.3 0 38924.6 0 0 70308 0 107079.4 0 77728.3 144409.4 0 63266.4 60173.3 52710.2 74113.6 90216.4 84384.5 112790.9 60081.3 119297.8 94045.3 119566 117501.1 36505.5 0 0 0 76372.9 175694.5 0 109387 163266.5 116144.4 64486.3 146560.5 122616.6 40515 63881.5 95336.3 127772.6 74204.4 116549.1 70115.5 160008 141606.4 200532.5 191197.9 154915.4 26805.2 0 64720.2 105632.9 0 52849.4 131907 154437.4 69973.8 0 108002.4 48744.9 0 42833.4 118923.4 86090.8 90461.3 98656.4 0 57377.8 92132.1 243859.9 30636.9 96080.6 91309.6 160068.8 74048.8 87710.4 118168.2 89228.7 99544.4 132828.9 85339.4 102587.1 103632.3 71103.8 83397.5 168359 132949.8 55033 13504.2 154772 55507.2 69772.4 0 104050.3 94033.5 125774.8 168151 65565.4 54892.1 93395.2 102320.7 28008.3 0 68010.9 0 63498.1 113748.2 57668.2 197577.3 124237.8 121801.2 78903.7 124731.3 109333.3 0 78269.2 0 56941.2 61772.1 93603.9 0 0 167816 44060.4 182762.5 0 132951.9 75761.9 55570 110869.4 0 71388 93408.3 0 0 36534.9 94706.8 0 0 183178.7 79092.2 95075.4 0 67936.4 182205.4 90893.8 101618.6 124373 99715.5 78482.7 0 0 85613.8 0 218161.6 73548.5 73721.1 103507.6 0 85471.5 0 78474.2 0 85779.5 0 96034 0 0 0 74079.8 81482 60824.1 0 78114.6 0 0 0 80932 107943.7 0 0 0 0 66485.5 74706.4 88091.9 67668.9 140133.6 83912.3 100964 207456.5 0 150330.8 95306 78483.6 0 132058.3 80650.6 101886.7 65264.1 0 0 75062.6 0 95075.8 85336.4 99141.6 86218 106368.4 72434.8 103480.4 84201.2 83656.6 104782.4 94171 96855.1 149387.6 76602.2 0 81882.7 101600.4 125499.8 0 0 79349.4 0 0 117143.3 63533.1 0 107084.5 0 0 0 0 87553.7 62470 71869.7 89672.8 94571 319338.4 109796.4 100400.6 0 0 62430.3 0 559.2711_158.3 C11222 Geldanamycin M-H Unique NA 559.2711 158.3 3 559.3175_218.8 685249.4 0 239560.9 331400.1 321323.5 545731.2 388050.2 533276.7 425945.3 0 640916.6 370336.5 348554 0 570143.7 277755.5 413205.5 1559808.7 653685.2 407799.4 0 531025 445681.1 566035.2 702889.3 0 444473 671252.3 565280.9 0 527620.3 425328.4 543701 466391.1 916736.8 249707.5 368537.9 0 556354.2 873040 547437.7 0 794156.6 421527.5 134008.5 462700.2 1291134.5 340553.7 0 0 0 584396.2 434442.7 445908.8 703231.8 0 522041.5 920291.7 170653.9 500750.6 573225.6 472556.1 0 1519501.5 949538.1 812818.5 481917.1 353035 515708.2 238421.3 677437 780785.1 430483.4 694348.1 0 426919.9 0 755211.9 527733.9 268223.1 0 541075.7 0 165819.3 0 466692.6 709885.9 0 826722.6 174736.1 340295.4 523466.4 0 0 150358.9 0 691920.3 0 0 0 0 0 549077.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 661709.9 0 517998.1 0 0 0 0 0 884621.5 0 0 0 561145.4 0 0 750534 0 357594.1 0 0 0 125020.1 0 0 0 104476.9 0 0 431871.2 0 855884.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550051.5 762857.6 0 327600.6 794278 0 0 589166.8 0 435698.6 0 0 606813.3 669576.6 0 0 0 0 0 159281.4 0 0 162241.6 0 0 0 0 0 0 0 0 0 0 0 0 0 718965.1 475412 0 562184.8 0 0 440859.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420957.9 0 0 0 0 369176.6 0 0 0 0 342042.8 0 0 0 0 0 0 0 559.3175_218.8 - - - - - 559.3175 218.8 4 559.3366_263.9 4787349.8 3326419.5 4702335.7 4786462.2 1123020.9 1486481.6 2976230.1 2530633.7 2601866.6 1194577.1 651348.9 1816255.3 2015754.1 2390523.1 1624912.9 1864573.9 1071019.9 831216.5 2645286.4 3118197.4 350370.7 2160693.7 2565396.5 1547102.1 2720384.1 6497269.1 4910187.3 1549909.3 2289021.9 630150.9 1243735.3 3201521.9 2439691.6 1141824 6823690.8 1366761.7 182068.2 2174820.8 3424362.7 1495434 3165994.5 1798152.5 0 1805204.1 557356.5 1935571.8 733265.2 2698243 4208133.3 4648170.1 4555949.3 3952457 6206234.7 4787102.6 3321699.1 3261935.7 569115.4 1461106.7 1305419.6 1686722.9 5319755.8 2439786.2 3391195 3678363.6 4779274.4 1820920.1 4690731.8 674546.1 611282.7 524223.9 1614334.9 2790714.7 1129201.7 1238708.3 5777241.9 5741327 2288909.4 2117222.8 2350109.8 1624410.9 3373074.6 2061603.3 2418775.4 138235 1698045 4300023.9 2230159.1 3139648.6 1884877.6 221026.3 4234231.8 2064448.2 2520987.1 1780383.6 527727 1362648.6 215409.9 890844.4 788409.2 733496.8 1925295.8 2270042.7 2227607 3641826.2 765952.8 1064099.7 910208.7 1733933.5 654778.7 987385.7 3015057.9 1443015.8 548494.8 1640881.8 580542.2 815215 854830.8 671039.5 1787885.2 1059760.6 2271561.1 627831 1481749.3 7437317 984256.1 3318229 4622766.5 2745253.7 1524773.2 1149921.8 645794.4 1317171.1 2446960.6 1637622.1 1378284.4 2068118.3 2403118.3 0 1331205.6 2590871.5 2387751 2635763.7 3957161.8 2774164.4 2567873.6 4203416.6 6027929.4 4698525.3 4509275.8 5497490 7621574.8 4451435.5 1655274.4 1527874.1 2049192.1 1789730.7 0 1315284.9 0 1930218.3 1976876.7 1632729.6 1428384.2 0 2043626.8 1959734.3 1405923.3 0 1119499.6 0 0 1005037.4 0 2668402.1 2684089.3 1425793.6 0 2140603.8 1502871 1286820.8 0 0 0 0 0 0 0 0 1262576.9 0 0 0 0 0 0 0 1758915 2343341.7 1455877 1575740.9 1570022.6 1595446.8 0 0 0 0 0 0 0 0 0 0 1604029.4 0 0 0 0 0 0 0 1546599.4 0 2719516.3 1779780.6 4504094.8 0 0 1931010.8 0 0 0 2808636.8 2237896.1 0 0 0 1393227.6 1703209.1 0 0 5455179.6 1384289.5 0 2399758.2 1609112.2 1616769.4 1406225.6 559.3366_263.9 - - - - - 559.3366 263.9 4 559.4716_240.7 292548434.8 257619442 405666780.1 380899815.7 310751932.2 326626977.2 125834530.6 187410479.4 464259294.7 1563316395 632103860.1 317613695.8 255645792.6 125728848.6 246370061.7 388961159.4 392687828.8 453253528.8 550622414.8 970940167.2 2359279931 522039474.4 99649816.1 291720444.4 404172559.1 363225808.1 337686949.6 329570686 569118763.5 531887956.4 589258935.1 278050557.2 1159628064 905232525.4 224901855.8 522386327.4 680940505 314848705.9 66922038.4 541031611.6 25097068.1 539903680.6 1060906039 490355449.3 695141175.9 131480969.3 595893941.5 151152747.7 293266225.3 290667848.6 227990946.2 262571030.2 508901612.1 515030813.4 429154436.2 292675873.4 1481220436 941407400.2 194228390 334479533.1 323152307.7 737824238.8 138618783.5 128860457.9 199981730.9 1217172532 7679832 164705412.1 801894046.9 1396151740 549569588.4 1008399914 232873835.1 755640674.6 473123846.9 475005565.8 0 219414781.6 694924344.3 1079249649 486119892.2 366807115.8 584930080.9 205153142.5 228600754.2 0 428260228.3 20712954.8 261961890.2 513786591 24159078.1 307757013.2 198308140.4 213250900.5 500681874.7 492189981.5 1281077417 353115250.9 356295767.7 174315495.4 173579739.1 319048510 301062842.1 75459828.9 1769799518 481038509.5 596219615.2 285460624 1397000059 842716217.3 143724665.4 192366553.1 601415554 346870385.4 1750423294 87060214.2 755576382.1 331736272.9 407082952.8 634501687.8 13568693.5 658077248.2 497007934.1 323668933 733597776.1 793774691.9 661977996.9 212167429.4 507121875.6 262392551.8 64688636.1 1182449687 564170202 366638459.8 235468669.7 168742108.9 300004725.6 141368332 517762004 837458708.8 128845049.1 363175349.3 18046199.6 23675260.3 394340107.9 511107601.2 503358032.9 508171767.4 225481882.7 230666893.5 421300718.3 400164575.7 142171472.4 52375576.2 1227483848 91724728.3 491634007.1 229324462 200866433.1 498752157.3 194280214.1 159252664.8 296824483.2 1202815871 414199506.4 1130857941 888295783.6 775496331.3 178770635.4 287739851.7 519026993.4 134947826 122375049.8 433555062.9 407064680.1 158055905.8 1230605982 97268019.3 1349532231 306023861 320330930.8 73233038.3 250630027.2 1184623444 891841813.3 271053468.1 280648151.9 254079223.6 130495799.8 525991427.1 1343643.5 175779896 720843573.5 1021052351 912814055.2 113203466.6 705359140.1 710848410.2 183587115.8 202268469.4 381981128.4 356801888.1 749664528 687479412 175032186.9 291820779.1 578609893.2 247869201.5 174565851.1 341806152.2 411037133.3 791816912.1 588348703.7 131275989.6 609799327.8 326870814.9 2332938139 516751902.3 313936030.8 356992072.7 1185928238 505565961.8 339962371.8 329814281.7 714691856 365911414.2 281532942.3 192852184.3 579334778.4 214663353.6 1234536702 498148824.7 236052449.5 411362265.8 0 520157163.1 16012898.9 425275437 453242170.5 680991014.2 17881757 575906457.5 198754978.8 342526078.6 329907959.8 172410316.8 180431558.6 559.4716_240.7 C01595;C04056;C08282;C08321;C08459 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Chaulmoogric acid;Malvalic acid;Stearolic acid;9-Stearolic acid 2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=JBYXPOFIGCOSSB-GOJKSUSPSA-N;NA;NA;NA 559.4716 240.7 2;2;2;2;2 559.5921_21.4 0 0 0 251372.4 958534.6 3436317.3 1993566.8 615594.1 1190227.8 1400683.6 3917824.6 3140437.6 2503600.5 969758.7 1752872.1 1342888.5 1390439.3 1231562.8 3063193.5 2145990.4 4290140.2 1811354.4 885686 2545284.7 3694682.7 367851.2 368256.6 2529381.6 5906206.9 2397189.9 2634018.4 2739140.2 2728711.2 871002 4410432.3 4578061.8 3149942.5 1341852.1 1086275.7 2099062.7 1570454.1 1694364.8 2100443.8 855634.8 618001.7 2519689.2 1484302.3 899689.9 254133.5 186070.8 0 0 0 0 659892.8 2827780.1 2703938.7 3271141 1588334.4 2588117.4 2814315.6 1011732.2 2519533.5 1209428 2019699.6 3095315 198265.5 968922 4775117.5 2619596.1 3759582 3850865.9 3109403.5 4390036.7 0 0 337086 2989390.9 3450599.7 2343561.2 901698.2 644713.9 2464961.3 1400111.6 1467326.7 1121062.9 1477397.9 1187633.9 3903333.2 71019.5 1412500.1 1607930.1 251107.8 554161.8 2171663.4 1567615.3 1139937.9 0 0 0 1628689.9 0 0 2467404.4 1314830.1 1724357.7 2738441.5 1628510.1 2430398.5 10342651.9 2133965.1 1281686.6 2356902.1 2571113.4 2383505.8 2141059 2942879.9 1540607.4 1946114.8 1405994.5 1118171.9 2444832.7 1215340.3 0 1810379.9 2101649.1 2770229.1 1475557.8 1781286.2 1418236.4 1697307.2 1326835.5 1941772.6 1460357 2244033.7 1337150.7 1825471.9 0 1624964.5 1526574.6 1238491.9 1567689.8 1795437.3 1670346.1 1355759.3 1982815.6 0 0 0 0 0 0 3403147 749705.2 205122.4 2170040.4 2976451.4 708616.7 2475982 1363708.7 911103.6 2638238.7 2845472.7 2414831 4524158.3 1845880.3 284301.1 1793085.4 2855427.8 702041.1 1908482.6 3559864.3 3225146 0 0 1207866.7 2632076.1 1216801.9 3865107.5 2577472.2 2173007.3 2143101.1 4236181.7 2292883.8 731839.4 3087294.6 0 1871627.8 1058248.5 2835365.2 2302974.3 3095356.1 2307918 2030019.7 1578718.6 840925.2 0 0 0 0 0 0 1601411.9 1436207.3 1037154 855293.2 697021.4 1623381 3331818.6 1049643.9 1793182.7 3195408.6 2032918.9 6010899 1669374.5 1448061.1 511690.8 2848129.3 2086627.7 996125.5 3856353.4 2995500.6 0 0 0 2409894.8 4023181.4 1902891.1 1647351 1557203.6 0 21823.1 1440610 816996.9 0 2732827.5 0 0 2088885.4 1752754.6 2000506.9 4859381.4 1996325.3 0 0 0 543522 559.5921_21.4 - - - - - 559.5921 21.4 4 559.6295_24.4 1424482.9 6497825.5 646388.2 55968 2557688.9 2595294.2 1883266.8 1848755.3 2547401.8 3454341 2377508.5 2651399.5 4229108.8 2782779.6 2851132.2 3703822 3300670.6 3704809.6 4407371.3 1985487.9 3910130.9 2806564.7 2276562.1 3761144.6 3702464.1 1634427.8 1117980.9 2228314.4 5345459.2 2850462 2179024.2 2713704.6 4082834.5 2469795.6 4461093.6 1634540.7 2519864.1 3385006.2 2188340.5 2394250.2 3949323.1 1414609.5 2824368.4 2050773.2 2978894.5 1877651.9 3644707.3 4369889.9 481668.2 782072.4 0 193361.3 0 939253.3 3112303.3 1744158.5 3177883 2442052.9 3098855.3 3195426 1976499.7 2893302.2 2945932.9 2639065.1 3192056.8 2333581.3 1989317.9 3968533.6 3935705.9 3944801.9 2492828.2 1918237.8 2683486.1 2725989.2 0 6493810.9 3375867 4209941 2843781.9 1959248.6 3222310.1 2388220 2710307.3 1870747.8 3379616 1614216.1 7049482.9 2936619.8 1910265.4 644498.8 1535781.5 1208842.7 1116428.7 2063067.2 2452043.9 2972892.7 1107897.7 0 0 5176672.8 0 1416788.6 0 2528693.2 2782886.1 1343259.8 3025123.5 1855134.5 2318890 1303940.5 3973615.6 1952813 2218052 2598915.9 3055161 1220579.1 2811176.6 3198226.6 1392102.1 3502870.5 2258354.4 4089284.3 1688092.8 6525613.6 2577764.6 2266624.1 4936965.8 2458421.1 1343889.3 3499382.4 2284220.8 2580332 4546707.1 1887264.9 1475328.6 4099590.5 1212805.3 570754.3 2678250.3 3771341.3 3610795.4 2087850.7 1397592.5 3174583.3 2784714.4 6681922.3 0 3467259.5 706473.5 365891.8 1606149.3 1098872.9 3038535.5 3828482.3 2074223.9 2307091.6 2675925.9 1516038.2 1519479.2 3322910.3 3320643.6 2230870 2301273.7 4935496.6 3857204.8 5419319.2 2868161.2 2615305.6 3446756.6 1383807.8 2089658.4 1764775.1 5222024.8 1165037.6 831289.6 2408824.3 3433305.3 1996008.4 1854536.7 2207543.2 5085023.2 4384975.5 3361606.6 2980179.6 2851694.4 967219.7 3416022.4 2450461.9 1375824 6646722.9 3515810 2152177.7 2306973.6 2591558.1 4660392.9 1839464.5 0 0 677384.3 0 1936515.5 1569718.7 4891380.3 1579828.4 2534611.8 1947278.9 4062663 3317785.2 2469031.9 6764618.7 1434315.5 2063176.7 2796132 2234874.6 2097792.5 2818700.2 2581581.8 1551185.3 2640069.7 3400974.3 1596668.7 3029666 1108300.4 893900 3242800.2 3974410.5 3821268.9 3168740.2 2769342.4 4351294.2 5401013.8 1076762.3 5129971.5 1239152.1 0 1492789.9 3163236.9 1691192.5 5144505.1 3575999 4097030.6 1800097.8 2582681 1361008 1426798.8 675939.4 5359677.8 559.6295_24.4 - - - - - 559.6295 24.4 4 559.7016_26.2 0 0 0 0 0 0 1290722.2 1724304.6 0 0 0 0 0 995103.5 1235479.1 0 0 0 0 0 0 0 1238539.3 0 1525766 0 0 0 0 0 0 1054207 0 0 1270726.2 0 0 0 3770025.2 0 1571331.9 0 0 0 0 1467665.5 0 0 0 0 0 0 0 0 948739.4 1797426.5 0 0 0 992592.1 0 0 2036119.4 1203867.3 0 0 0 1040861 0 0 2503337.2 0 0 0 0 0 0 3394843 936101.6 0 0 0 0 1056552.6 1992553.1 906816.8 1202473.3 1314306.9 1157450.2 0 1575383.9 0 1347527.8 1503920.5 0 2633207.1 0 0 0 0 0 0 0 1426025.6 0 0 2355020.7 0 3106279.3 0 0 1158218.3 0 0 0 1422152 1542224.2 0 2120480.5 0 1008218.6 913740.7 1433471.1 0 0 0 603508.7 2169707.2 2117379.9 0 1043999.7 2296544 0 1185188.5 0 1344475.2 0 337476.1 0 0 862711 0 3461574.3 3071208.7 0 0 0 0 0 0 0 0 477496.9 0 0 2316189.8 1040343.5 0 0 2028984 1880632.1 0 2100045 0 0 0 0 0 1489240.7 1307854.3 0 2142406.3 2203155.6 611550.5 1602372.7 1229772.4 0 1372917.9 0 0 0 0 2349255.6 0 0 3615029.3 0 835498 0 0 1290557.7 1339913.9 0 0 0 1187891 1137342.4 1612982.6 858075 0 0 568285 1385878.1 0 0 907809 0 0 981762.3 1447571.1 0 0 0 0 1788793.4 1182931.7 0 0 1661007.7 1148873.7 1280491.5 1687977.4 0 1499548.8 0 0 0 0 1392698.6 0 0 1735038.7 0 3208655.4 0 0 0 0 0 4447013.3 0 0 1134571.5 2078070.5 1454551 1074097 1248400.8 559.7016_26.2 - - - - - 559.7016 26.2 4 559.7149_240.7 1359088.7 933232.3 2082810.5 1199953.4 866917.8 1531751.9 494609.4 660349 2026858.1 7951005.3 3643021.7 1208765.1 1068706.1 0 898926 1590004 1663578.2 2147239.6 2617643.3 5072637.9 12483128.9 2511760.6 491625.5 1315981.5 1825979.7 1063499.3 1546713.8 1291472.1 2748049.8 2629260.6 2647946.9 1398763.1 4681042.2 3995578.5 0 2559658 3132415.5 1389516.9 0 2087886.1 0 2587069.5 5608524.5 2513503.8 3516855.7 632412.5 2765196.3 627918.8 1289049.8 1385522.1 1108315.5 1268219.5 2476610.8 2347775.9 1882413.4 1054801.7 8089092.2 4525493.1 764079.3 1221586.9 1491601.5 3401015.2 172927.8 349326.5 847627.6 6225440.2 0 649347 4197029.5 6166281.9 2140573.4 5468348.3 951112.8 3189902.6 2249842.8 2303163.5 0 698574.3 3559834.8 5332141.8 2109029 1460919.2 2839877.4 533546.3 325950.4 0 2017402.8 0 1191449.3 1673565.5 0 1352288.6 692345.8 1070309.6 2154908.2 1284041 6632511.9 1694475.6 1597121 598535.9 277780.5 1374011.3 1015496.2 0 9565790.4 2343248.4 2436267.5 1096849.4 7123792.9 4488324 300943.9 306591.8 2517551.9 1307714.8 8699217.3 0 3211831.1 1240739.2 1329319.5 3117671.4 0 3008305.5 1589995 1261684.4 3203657.9 3507488.7 3259363.1 569343.8 2331650.7 775616.9 0 3998439.6 2853426.6 1043549.1 661278.9 497399.1 971642.3 0 2244869.9 4264202.7 360591.1 1469163.6 0 0 1805816.5 2433743.4 2596003.7 2491915.2 473011.5 113869.5 1335840.4 1077217.4 0 0 3326308.3 0 1989340.3 722577.5 239360.9 1824062.6 325914.2 0 986224.4 5801308.2 1326998 5973383.7 4791148.3 2630931.8 0 604720.1 2032644.5 0 0 919344.1 967946.3 0 6986445.8 0 6244476.7 755649.5 761785.8 0 0 5126976.6 3561162.2 846185.8 605726.1 527409.8 0 2097065.7 0 0 2202464.2 3941795.1 4222379.9 0 2419544.6 2602024.1 241703.8 0 1264919.8 1134442.9 2680114.6 3091349.3 0 851385.9 2269807.5 601771.1 564244.2 1350485 1350686 3048736.8 2633843.7 0 0 1250088.1 11496807.9 2107952.1 1167784.7 1342856.3 5145129.9 2329227.5 1333433.4 1230777 2845960.4 1261302.3 0 0 2056248.7 0 5197331.7 2188033.4 0 1481905.2 0 2117978 0 1734922.4 1952726.1 2500944.8 0 2123704.6 0 1351597.9 0 0 0 559.7149_240.7 - - - - - 559.7149 240.7 4 559.8125_25 0 0 0 0 914062.4 741720.3 789344 1260486.2 498679.8 492549.8 1779384.8 1124393.4 643655.9 784640.4 577069.1 926393.7 501328.5 570787.5 684345.8 477634.7 484721.6 984719.5 801353.9 631799.7 2572540.8 0 0 732033.5 588448.1 641929.3 719862.4 593405.1 1376239.7 531821.4 671641.1 952397.8 626796.3 751267.8 695586.2 556937.2 991084 559912.5 582144.4 826476.2 660255.3 881369.1 1152893.9 651244.4 2240165 1268254 0 0 0 1971428.2 921952.1 1592693.8 533254.6 377018.5 622757.1 1106786.4 770716.1 1030394.3 1135313.1 701097.4 1048545 666456.5 872875 530773 530970.9 792506.3 780461.1 579680.4 593040.3 2430597.5 1021913.1 0 776162.8 665147 872275.9 900078.9 440415.9 781927.9 875437.8 408275.7 1403268.5 545140.6 1166037.1 503280.6 574295.4 570577.6 800921.1 531746.9 0 489597.1 888938.3 637935.3 699657.8 0 2174250.4 0 0 0 3070012.1 1522124 583193.4 756337.1 821891.5 980231.4 618280.9 721771.1 838034 695769 708396.3 756176.9 683963.2 750705.1 1003111.1 896497.4 766523.7 710622.8 546576 638928.6 701146.9 1773751.2 1116231.6 845185.8 331964.2 732294.3 621273.6 913460.9 899252.5 863341.6 504234.6 1133377.2 666675.7 796502.6 846166.7 344757.2 1027543.2 674886.1 685838.3 1081792 676196.3 587225.2 661935.6 619961.3 1697933.4 736509.1 0 918391.4 1236082.1 0 646046.4 1209532.6 467066.3 1146143 521628.3 400747.2 362148.5 943697.1 1109538.9 554182.2 930311.4 736721.6 682664.3 265973.2 681607.2 1178612.6 737198.6 1369740 465786 1935571 1105086 0 0 682160.3 385968.6 299771.5 963003.2 480255.8 716194.6 1348895.9 1011781.6 1123664.9 626489 1115897.6 361083.9 419253.6 2219074.7 1243612.3 1033737.2 1114176.3 435485.6 595922.3 1617864.1 375245.9 0 0 0 0 0 295317.9 1298076.3 628416.6 348943.7 502927 545329 785813.6 1393569.5 1160718.1 899095.8 622254.8 237412.3 551272 1663419.4 818493.7 1044278.2 643665.5 1056060.7 570106.3 928206 998405.6 563387.5 0 562151.8 629884.1 1708766.3 302301 900441.4 1501392.1 829427.6 703484.2 997008.2 1846293.5 0 1402366.6 883828.6 970788.8 803359.3 1076664.7 1072582.7 926652.3 629266.2 569803.5 0 0 1137852.6 559.8125_25 - - - - - 559.8125 25 4 560.2388_198 0 288917.9 186056.4 105567.6 526361.2 0 939762.3 0 90047.9 67818.9 37289.4 503449.4 732978.9 0 786165.9 272562.9 882273.7 1109625.6 0 27569.9 18925.6 0 0 0 0 267638.6 172525.7 178893.5 93346.8 904845.3 111643.6 0 63089.4 27097.6 0 775120.7 162091.1 0 0 606054.5 0 0 31320.2 546484 28289.4 0 695079.6 0 0 224614.1 361824.6 330882.2 246000.3 190089.2 0 0 996724.9 401125.8 138546.1 0 0 66828.9 350017.9 0 0 82614.9 0 0 108483.8 0 0 0 0 650030.1 224219.6 208624.9 0 0 0 351421.4 0 0 0 235150.7 1113316.6 0 0 0 0 843327.9 237453.4 0 200719.2 695533 643574.8 1308419 358785.4 186550.7 141708.5 431352.7 500063.3 193171.2 354397.7 0 252225 219433.3 0 0 56896.9 0 0 0 7269.1 648258.4 0 0 339131.6 0 127752.2 103409.8 0 467750.4 350691.4 363898.2 314088 0 230992.8 306513.6 0 759936.3 0 45194 345519.9 753223 0 0 1498253.7 0 675041.9 0 0 0 0 0 0 0 429222.9 350307.7 539517.3 513603 538034 0 914544.7 0 0 81969.4 82684.4 0 640672 1095064.2 0 94297.5 86204 0 0 0 216425.6 0 0 83031.3 699213.5 75571.6 0 736516.1 0 129812.2 103130.2 0 0 0 0 0 0 0 0 129462.3 94789.2 149753.3 0 0 92676 0 251812.4 109352.2 0 0 680429.5 576021.1 600633.8 463032.4 192801.2 410828.9 0 0 0 0 0 601782.3 113065.4 0 141453.3 289324.3 0 201406.5 0 1069532.1 53174.1 76256.4 0 64377 651639.6 290152.5 260336.1 305624.8 297486.5 410102.6 0 47195 300364.6 58741.1 78175.6 93837.3 932802.5 340986.7 0 1632909.2 86995.6 340831.5 667101.9 134798.7 210147.1 0 384635.3 293151.9 343561.1 569432.5 0 560.2388_198 C03154 N6-Acetylkanamycin-B M+Cl Unique NA 560.2388 198 4 560.2605_197.7 0 0 0 0 79256.8 0 149250.8 58596.1 0 0 0 0 156319.2 0 81790.5 0 229018.2 59956.9 0 0 142210.1 0 308167 0 139891.2 0 0 125735.7 339346 0 209213.9 0 106442.7 183955.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39809 0 118263.6 0 187574.6 0 0 0 0 154630.5 0 0 0 0 135581.1 170833.4 0 0 0 0 141160.9 0 0 0 0 0 136786 143298.2 63506.5 0 0 0 57524.8 0 204962 341752.4 48578.4 135018.9 162954.9 0 0 0 430357.9 0 31631.1 0 0 96557.6 178265 511493.8 199871.2 0 163300.2 0 0 47475.1 39528.6 184046.4 130138.7 129582.4 0 0 0 136764.6 195993.8 92058.3 0 0 185926.6 212225.4 285225.8 286225.3 334880 68776.4 188964.6 0 0 114581.2 165321.1 172733.6 163528.2 0 148919.8 362253.1 0 40466.5 152865.5 60037.4 0 177140.7 0 0 0 0 0 263845.9 343209.4 69280.9 312709.3 107968.4 223808.9 133674.7 42095 50851.5 116072 164761.3 312446.1 62889 0 0 185430.7 153147.8 354854.8 219371.7 177077.3 254556.3 62260.5 353018.1 0 71075.3 174911.4 33610.8 165499.9 0 291063.1 65216.3 123187.9 69374.5 106941.1 102768.6 53377.5 275891.9 237215.3 48752.5 255004.9 310786.8 48044.5 91709.5 0 125619.7 0 0 60252.3 44757.2 172896 0 0 150800.5 255411.9 293754.5 48619.5 94899.5 46559.5 0 130242 447422.6 0 203480.6 96259.3 75033.8 0 36368.8 0 111090.3 90939.1 0 0 0 147106.7 102518.2 156999.4 186071.2 0 135782.8 196175.9 110520.6 130938.4 28367.8 0 42834.7 337694 229203.1 250466.7 0 289538 274866.1 138539.1 164091.3 0 0 247618.7 560.2605_197.7 C10817 Protoverine M+Cl Unique NA 560.2605 197.7 4 560.2824_170.2 0 322033.6 120827.8 119201.3 725955.6 546025.5 585472.6 280826.7 546273.3 1057817.7 208157.5 486203.7 339070.4 387616.6 654386.7 562383.9 548126.8 758869.7 653506.5 596712.4 566296.8 762133 603095.1 0 654821.9 148398.3 171874 884293 921225.7 168609.5 592531.7 198233.9 422706.3 468359.2 688729.8 814475 265330 524732.2 336592.6 352241.5 378635.1 548934.2 535066 531473.3 1051245.9 646202.1 783786.4 552045.3 137943.2 154762.6 489515.2 320530.8 307169.1 0 425823.7 1279692.9 557773.5 433049.1 468942.7 493122.3 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21925285 22216399.8 24916713.6 21764615.5 23908352.5 14890175.3 25469841.6 25111632.1 0 24658734.2 22142996.1 22415547.6 24223182 24163747.4 22377421.9 21482131.6 22827001.8 7989017.8 8654793.1 2154727.1 23491927.1 560.8062_24.7 C18505 Thifluzamide M+Cl Unique NA 560.8062 24.7 4 561.0912_43.4 0 0 0 0 378845.4 319353.7 475279.4 300959.2 954051 555987.7 930599.3 736849.1 402008.8 782354.2 676994.1 706071.4 509684.3 494190.9 635234.8 324192 269666.7 417109.4 389893.7 844773.4 0 0 0 594504 606595 923992 859233.5 458688.4 488001.7 348203.8 1540233.9 384385.7 1144698.8 46865.8 1453079.8 764530.8 694802.8 1096425.9 656915.7 470086.2 674482.1 506119.1 637677.8 1019007.8 0 0 0 0 0 0 858857 0 718529.6 626891.8 485062.3 296383.3 806734.4 725168.4 0 953611.3 524009.6 609063.4 579412.9 432702.9 401992.6 0 825249 435807.1 840282.8 204727.9 0 0 641891.5 973547.1 278351.4 164432.7 1324253.9 154533.5 0 418351.3 936158.2 683205.9 617186.4 370703.8 696436.8 0 870454.5 1390935.7 931524.2 153446.1 424744.4 526251.4 0 0 0 0 0 0 0 645565.9 807192.2 875674.9 286914.8 216075.2 496497.1 665682.6 228705.7 1010087.5 423913.5 520539.1 1620921.7 205606 722128.1 721255.9 289578.7 381117.2 390515.3 687267.8 884651.3 0 336686.5 314934.5 684553.8 846828.2 1004082.4 706228.6 746794.6 875845.6 864782.7 1347850 743058.1 813464.8 448287.4 0 234146.8 557628.2 924450 370452.3 405787.8 782904.9 1071074.3 320575.6 0 0 0 0 0 380376.4 0 235566.2 555177.8 474578.7 430379 780488.9 643301.2 269597.5 870052.6 597488 237714.7 313494.9 776882.4 1275148.7 177904.8 1079105.9 365384.7 454084.8 251327.8 552408.5 902859.5 0 0 992393 251563.7 459038.4 486696.6 875969.6 519733.1 886937 1027393.6 1336464.9 737486.7 944079.6 839134.7 784082.2 335324.1 438931.8 938508.2 742630.6 0 1147853 356562.5 805463.9 0 0 0 0 0 0 123217.8 999170.3 1024433.8 320404.7 473005.3 414338.9 452840.7 0 820087.1 752046.7 275082.9 666087.3 0 589209.1 612777.1 748335.9 209310.3 1026877.8 1239151.3 559166.5 0 0 887690.9 964598.1 1204480.4 0 356656.4 703868.2 798013.4 714336 277599.6 317041.9 0 596887.1 492693 1156035.8 0 515339.4 295902.6 965714.9 1097043.8 0 0 0 226998 561.0912_43.4 C12481 dTDP-5-dimethyl-L-lyxose;dTDP-4-O-demethyl-beta-L-noviose M-H Unique NA 561.0912 43.4 3 561.2469_35.6 0 0 0 0 0 0 0 0 489639.5 752733.6 0 0 462633 0 0 0 218376.8 56866.2 698059 0 777397.2 93879.1 545405.9 0 0 0 0 876579 0 304494.6 490938 0 95157.1 191807.6 0 0 260832.1 374132.7 0 504383.6 587499.4 386908.3 0 832645.3 1345478 0 0 0 0 0 0 0 0 0 1487137.2 0 45641.4 340503.1 0 0 0 0 0 0 0 59439.8 780131.4 243355.4 0 122625.2 0 87486.6 256968.9 718510.4 0 0 0 25299.8 58804.2 0 460966.5 0 683372.6 0 108575.4 0 499532.9 815919.6 351715.8 199529.9 638836 860090.6 84077.2 400670.9 0 489420.5 116233.3 0 0 0 0 0 0 391952.4 0 98329.3 0 57611 0 403879.9 411297.8 0 2005069.3 317301.7 496766.4 104075.6 444303.8 0 293499.8 294851.1 0 0 996072.6 0 549861 0 730880.5 598818.3 375573.1 268129.1 0 768922.2 187568 796739.3 0 801969.2 54006.2 0 58455.9 56372.5 289851.7 444441.2 0 64760.8 198904.8 93530.6 0 0 0 0 0 0 325444.5 406347.6 530964.3 0 493204 0 17088 0 816306.5 15701.3 0 0 989813.5 88559 57430.1 0 0 571766.8 0 0 220660.1 0 0 520852.8 0 0 209166.4 1177943.2 0 92153.9 0 127417.8 785854.1 0 787672.9 0 0 0 0 0 390451.1 971462.1 669399.7 0 0 0 0 0 0 0 282548.8 0 97934 547092.6 0 134343.9 666095.7 169688.8 432320.3 366699 361713.7 61858.8 185320 0 1385369.8 1974889.9 152988.8 565966.4 623845.5 0 0 0 0 125998.3 251971.3 0 555795.7 425260.2 470814.8 433682.1 0 212704.3 0 0 439768.4 290534.8 136793.8 294961.1 0 76755.6 335997.6 0 0 0 0 561.2469_35.6 C02191 Protoporphyrin;Protoporphyrin IX;Porphyrinogen IX M-H Unique InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-N 561.2469 35.6 3 561.2858_169.1 0 94830.4 0 0 398887.4 198784.5 224025.6 67438.3 217290.1 351653.5 0 180699.7 203811 117419.1 206082.6 231737.4 179344.1 338454.1 162281.9 282226.7 217814.5 262478.7 196249.2 54144.7 230618.9 93701.1 62758 136727.6 319678.8 143480.8 210826.9 100437.6 62186.4 156357.8 287186.3 152415.7 0 203180.6 215328.5 291253.3 207927.3 237213.7 228565.2 415294 528320.9 395246.9 496545.4 400137.5 65081.4 79858.5 285179.7 166164.9 99120.9 137516.7 234860.5 303032.3 189430.8 183441.2 256084.6 266809.6 305705.6 267977.9 290698.9 191873.4 248311 437099.8 196593.7 312554.6 283800.6 539707.7 85876 265151.8 0 406091.9 170941.1 97914.9 245548 168408.4 194938.6 168478.1 39840.6 135746.1 238177.8 142477.7 145752.8 0 236490.5 98815.7 296485.2 385245.4 285363.6 70847.4 175473.9 353466.9 148873.5 221879.7 434244.4 81185.3 84729.6 215355.9 197900.3 46670.5 100684.2 183010.2 260101.4 215818.9 201452.5 199758.5 457521 397832.2 242891.8 244679 258761.6 273195.4 76987.2 258750.6 47986.3 57862.6 181980.5 290859.2 159384.7 46485 354581.6 102800.2 509301.3 189133.2 219244.6 396558.8 161204.4 328984.1 97351.3 0 276542.8 150419.8 65083.8 0 74915 0 189234.8 389469.9 212923.2 213290.8 225648.5 145934.2 346460.2 160071.3 273797 280758.8 376877.6 149838.9 111822.2 0 184095 0 392259.7 108086.2 232764.9 299857.4 199170.3 392907 310474.6 215747.4 148825.1 127089.1 0 468915.5 188284.8 150897.3 0 286372.9 163086.3 162426 199921.4 192572.2 82990.7 158084.3 169878.6 254495.3 244831.2 147862.6 0 93052.6 106220.3 217859.3 0 147387 274671.3 289488 270414.2 182751.2 213221 114028 591648.5 126634.4 0 81124.3 153353 277210.2 364269.4 68250.5 48282.4 80497.2 278051.5 89130.2 289501.3 228596.2 254842.8 300344.1 237107.9 158062.2 175838.2 103777 321950.8 297702.6 369476.8 254756.6 328831.3 445614.3 89270.5 235532.4 318083.3 333084.7 38583.2 74078.5 198781 248612.4 107964.9 329260.8 196051.3 155861.8 449709.3 124902.7 160150.9 192035.1 0 222262 456161.1 183789.1 184467.5 322014.3 147287 296197.2 277153.1 64684.3 66018.2 135480.7 0 561.2858_169.1 C17766 Condurangogenin C M+Na-2H Unique NA 561.2858 169.1 4 561.3334_254.9 1017560.3 409423.2 288784.6 591018.2 218652 142300.3 509059.6 396638.1 721132.9 188655.1 270185.1 259738 100745.5 358945.7 232055.4 495352.3 457886.9 5056.4 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0 0 0 0 0 561.3334_254.9 - - - - - 561.3334 254.9 4 561.379_198.2 1611772.7 925242.7 1087387.7 946739.7 1032912.8 703039.6 518987.5 88334.7 856073.7 640804 701756.3 1064953.2 686805.8 974287.2 1050410.4 497491.4 1096833.6 832725.5 1013397 887613 994337.8 760056.9 723509.9 701013.5 558420.1 1011189.5 1037132.9 553878.8 591033.3 707896.4 1107118.9 293461.8 1006157.3 784338.5 437304.9 1020326.7 0 292381.8 0 397739.3 740435.6 1098329.7 954642.3 683167.5 649105.6 811800.8 466605.8 0 853433.2 912416.8 1119669 1132202.2 1137022.2 1051137.6 643818.8 963344.1 1182100.1 1191179.2 790879.1 523132.2 377329.2 518927.3 1081891.4 499885.5 117236 750972.4 665611.2 474315.1 736858.2 717081.9 482908.3 718489.7 402309.5 748720.3 1067117.7 968049.4 887144.3 433948.5 923684.6 708560.6 1429003.1 652490.9 789681.9 740528.5 1028032.9 1258686 1218928 773374.1 635785.9 716861.4 1162039.8 1221421.7 839921 751438.2 662211.3 800857.5 359955.7 981410.1 961977.5 948863.5 1082882 977832 932300.1 907325.5 1086900.6 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432181.4 1025638.6 618545.3 701111.5 937172.2 1009458.8 0 716224.4 976355 470168.8 614579 1406666 569845.6 537541 794143 1001781.8 901076.4 0 597039.9 1117692.3 1004783.7 520613.2 874960.9 1023727.2 376661.8 549471.6 1095385 973476.3 849095.3 1085907.7 561.379_198.2 C08610 Rhodoxanthin M-H Unique NA 561.379 198.2 3 561.4803_243 24167358 21311327.9 35221364.4 32837463.2 25831393.3 26736735.9 11322670.6 16440281.1 37953091.8 128061208.3 50324539.5 25039056.9 20948449.8 11300336.7 21394515.4 30537590.4 32404544.4 36259018.9 45306726 80866905 193316364.6 41471363.7 9328403.7 24733473.7 32509328.7 31419351.6 26842803.1 27116260.5 46360301.7 43657463.2 48069974.1 24816051.8 94165536.8 75640422.5 19758590.4 42513968.5 51992954 26510872 6483903.4 45628294.7 3281359.6 43823158.1 84366115.2 40553978.7 55590472.1 11607600.9 49187734.7 13411637.3 24469396.3 25644717.2 19515728.1 21870260 44727542.3 42797182 35518649 23576265.4 119624436.1 73524520.6 15700853.6 28570488.7 26586025.9 61437564.6 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0 0 0 812424.7 0 265824.7 1559520.1 1414146.6 534245.7 184309.6 0 445426.7 796803.3 898520.5 873218.5 223539.1 965154.3 114266.1 436302.1 154594 190247.3 680277 620388.2 320922.1 522502.2 0 606899.6 595910.2 524329.1 576205.9 595354.1 382731.1 1423420.9 467405.6 448709.1 1052503.3 1540736.1 472402.7 519610.3 0 681137.8 0 699271.4 87108.2 481586.7 192187 1093591 771963.5 0 0 0 0 167290.3 0 1124961.4 398079.8 751616 159077.9 780281.5 1387122.8 964445.3 336990.8 1237545.2 429247.5 312888.6 294983.3 645767.1 1079933.5 128650.8 416194.2 280619.6 649290.5 239268 620556.9 1410153.4 0 0 324563.1 355868.4 607722.5 402250.1 568355 433837.4 487289.1 310864.4 410868.6 824550.2 572790.9 751751.7 820284 275371 301328.7 651854.6 532819.4 1884342 980192.6 498513 553134.3 0 0 0 263769 0 0 0 739673.5 483305.5 105186.4 402710.5 812884.3 702516.4 244923.1 632713.1 650927.6 267243.2 623682.7 178510.4 519935.6 936627.4 1796800.6 547270.3 780083.6 1361702.9 419100.6 0 0 601395.1 393577.5 780608.1 131466.8 120861.9 884671.5 1555246.8 600253 509792.1 324256.2 0 384388.7 403109.8 836220.7 210448 737268.5 0 860786.1 1088861.5 0 0 0 329705.3 563.107_46.8 C10234 Mahuannin D;ent-Apigeniflavan-(2alpha-74alpha-8)-epiafzelechin M+Cl Unique NA 563.107 46.8 4 563.2599_261.8 2928203.1 1098374.2 2758543.7 3035271.1 4378476.3 2350709.9 439480.2 1472887.3 3832420.3 17902319 5966996.9 3597417.5 3492401.6 852359.3 3057815.4 3532859.3 3764296.2 7344096.8 6610527.1 8680027.6 21438964.5 3823941.4 674265.9 2828988.9 5621825.9 2894048.1 3297023.2 4668586.4 6212481.8 4796900.6 5572013.6 2154116.5 10759338 10516696.3 2961690.4 3881924 5194513.1 4056001.9 0 6202219.6 0 4438561.4 10972616.3 5013842.4 8383221.5 861595.6 5533325.1 2310771.6 2450798.5 2050560 1251748.5 1336822.3 3852669.2 3519624.8 1709660.6 2809658.6 17000263.7 8469272.1 3889575 7318528.6 4007901.8 4888766 1145687.9 802825.5 3102290.6 8100599.1 0 1669723.8 10588078.7 13062226.1 5263189.3 14426889.6 1208339.3 6807982.3 3464249.5 2971149.9 0 2246799.4 6727015.8 7420658.9 3989962.7 3497922 5247779.6 2597901.3 1075739.7 0 3380235.3 0 3940428.1 5501388 0 3276278.1 1149762.2 3964260 6400173.2 7488343.1 10635121.7 2441496.1 2048740.2 619737.3 128665.8 2068727.8 2145255.2 0 17795470.5 7271741.8 4299128.9 3288670.9 13556096.7 10115690.8 821970.6 4774576.1 4303715.3 2293135.2 16037226.6 0 6295546.3 3879532.7 5653831.9 4792942.3 0 6202501.7 3668947.4 1587606.4 5980145.6 7132694.2 5099087 1460560 4819640.5 4232465.6 0 12016296.7 5369406.2 6574028.7 1906828.1 1372416.7 1830175 0 3978253.4 8612604.4 355026 2792000 0 0 2509775.6 5594482.3 4396780.2 4155869.6 1018188.4 1330671 3235836.4 6040087.1 845465.8 601893.5 7893409.6 0 5180906.7 3191002.9 3032170.4 6176235.4 2642853.5 0 3486018.9 13136320.3 5092466.7 11998171.6 8508781.6 4350462.4 2403475.9 3981895.4 4139011.7 399988 1404246 3466710.3 2955668.1 1188000.3 7322297.9 1253994.8 14358771.5 3210694.5 3546824.4 871522.7 2042355.8 13368127.9 7942257.7 1913071.3 3418413.4 3886458.5 1034123.7 3252853.4 0 714302.2 7839081.4 12167878.1 9966188.5 949994.6 6722778.2 6648620.6 717699.9 397447.7 2358925.4 2779880.1 9408420.8 7357294 1089545.6 3602828.4 5933886.7 1897045.3 0 3075913.8 3116116.2 4318865.2 4797955.6 560256.2 5310017.7 3148952.4 16461660.2 6505133.2 2777983.9 2016010.8 13194675.8 4773606 2200188.5 1612785.6 7695250.9 4325867.2 2848129.8 1104442.9 5277268 2750842 13767639.9 4954206.8 2237538.8 6354360.9 0 7386705.7 0 12757302 6311981.7 6462583.3 0 5274128.9 1699734.9 1969894.3 2360055.3 323585.2 1039417.4 563.2599_261.8 C06512 2-Norberbamunine M-H2O-H Unique NA 563.2599 261.8 4 563.2644_173.5 38650.3 0 137928.1 28555.8 24232.1 26342.8 24281.4 0 134541.9 71847.1 61400.2 114300 25807.1 381080.4 27817.4 75752 92282.2 78300.8 121227.6 25909.7 63675.7 118942.9 0 0 83663.4 22057.2 23683.9 144875.9 78160.6 201630.1 83237.5 20527 129159.9 23726.8 221551.4 304893.2 31052.8 49011.8 136362.7 22047 111703.1 38751.3 33428.3 34523.3 57258.7 171107.2 27826.3 221533.4 21521.2 16681.6 0 0 47446.7 30224 96406.2 38879.1 65175.5 56668 269959.6 76728.2 49006.1 420985.7 35498.8 0 56403.5 33375.5 43339.4 30877.8 155753.7 87758.1 38472.6 119752.9 152305.9 58887.3 32379.1 32199.7 207005.2 86218 33814.6 54920.9 46331.6 30767.6 50152.8 93230.9 39446.3 0 31524.9 36096.8 148630.2 89127 0 92844.3 0 71654.3 212730 70870.6 76135.4 78709.3 46695.1 0 29525 28668.8 16560.6 0 97737.4 53880.5 79109.6 142741.7 94787.8 73857.9 45967.1 179483.1 22744.9 52088.7 39093.8 140842.8 57544.9 16999.5 157040.3 79064.6 0 37286.4 96441.2 33803.1 17069.6 37176 47099.5 64905.7 60310.7 105418.4 0 37965.5 25709.2 70609.3 32787.5 399417.2 51832.2 0 99067.6 144832.1 352742.3 156247.5 52022.7 60457.2 143220.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130125.1 187416.8 30237.5 0 54400.6 0 306334.3 45340.2 118619.7 70442.2 0 49858.2 36983.5 235295.1 0 0 0 0 113465.5 55973.6 0 87011.2 0 0 0 0 0 245962.9 43247.5 45120.7 0 0 0 7172.7 0 53898.4 0 0 0 0 0 168635.1 0 117180.3 104712.4 366550.3 0 0 0 0 0 168797.3 192323.9 54568.2 0 0 20626.5 71459 57068.4 0 50729.6 37472.9 30665.8 0 29670.3 101195.1 19775.4 48879.8 30955.5 199568.7 12218.6 72853.3 0 86346.5 43832.4 0 44194 108553.8 29012.2 88538.8 117724.9 0 236990.4 14306.4 0 25835.2 19574.6 0 563.2644_173.5 C09999;C11486;C15642 Aralionine A;NAC;GSK 4716 M-H2O-H;2M-H;2M-H Multiple NA;NA;NA 563.2644 173.5 4;4;4 563.3185_193.5 11301848.3 7147669.8 10304526.6 10697747.5 3885408.4 7981356.4 7717462 19168117.6 12924234.2 6088598.8 8240734.8 8138929.6 5779377.3 9843343.7 7777121.1 8493985.7 3999020.8 5103433.4 13744687 8176472.7 3685736.5 8013908.8 7222860.8 5003437 11006448.6 11531420.5 10457759.2 9718804.4 8197755.2 6323066.6 4021491.7 20308467.2 11028919.6 2895977.6 19288634 8283403.9 4983041.8 10273678.5 10808194 8332295.2 8095555.8 6323943.8 7341955.5 5720094.7 6801661.9 8946421.2 9235540 9541970.2 7524774.9 6574562.3 6339137.5 6308295.5 7251833.6 7143892.7 10703369.4 7809164.1 8634571.3 9240204 4890387.5 9587196.3 15283951.8 9886244.7 6334386.4 9820129.3 16566089.9 6097882.2 13026353.6 4518210.9 4832461.3 4265754.9 9668062.1 6965569.6 5145934.2 10456030.4 8936487.4 8585556.9 5890107.1 5123576.5 10266270.4 5007332.7 17947755.6 4785017.8 6427351.6 3702741.8 10630782.8 11626938.9 10125772.5 7248826.1 10826976.5 3383958.5 15437205.4 18800373.5 14374532.3 9938407.2 3806215.6 11066945.8 6220562.2 8422837.7 7975292.8 7246845.1 7608184.9 9225771 9374619.6 5137525 6772971.1 6924070.8 5703909.1 7954171.6 7902195.5 7281195.3 9663018.1 21688996.6 11162895.6 6566541.4 6396663.5 6186488.2 6765229.2 6504669.8 8106962.2 6663040.2 8063053.5 7790776.9 11441945.4 9876383.2 4229443.7 12297694.4 10211751.7 9576781.1 4634181.4 6372185.4 6449110.2 10378004.6 9582706.5 25626561.2 6390460 9259171.8 5455875.2 0 6968912.6 8385924.4 8744175.1 7408394.7 7819938.3 8338120.9 9354808.6 11069940 9486806.2 9155823.3 6341850.7 8346311.6 10337770.1 9420750.2 8371106.9 4742604.8 11192771.5 8615796.3 10153025.1 5903280.3 4775189.7 18382383.5 9679488.1 7382548.9 9069019.7 4371886.2 9757107.6 10795837.4 5481378.2 5922751.6 15862545.6 9618897 3724370.3 4795381.4 8757057.7 10174967.9 9764436.4 5868618.5 9005810.1 17554076.4 4510597 7040449.6 14957135.1 5146971.1 5666309.6 5771375.4 5286745.1 6727661.1 14219535.7 5609094.8 4155048.8 8041128.1 6524211.7 4999724.4 13700289.5 7029854.8 10867959.8 7461790.6 12836765.4 12721572.6 8193308.1 8144029 10328539.4 10477864.7 7958740.1 8445719.6 10741083.6 8659332.8 4610372.9 5528570.6 12666953.2 3367934.3 11581146.1 15156835.5 12224160.3 12301324.1 5926028.9 5787380.6 12741839.9 4189282.2 6056888.3 11151202.9 9314955.5 5055580.1 9966583.5 9807055 7094111.4 12467275.2 4919256 5618893.9 2523660 5420124.5 4431029 5186560.9 7856625.6 2575651.5 0 5782585.9 12063666.8 14637473.9 4542738.4 5079162.3 15993045.9 14624170.7 8670015.3 10040088.1 9856537.9 8734887.9 11918159.4 563.3185_193.5 C10281;C13715;C14551;C15308 4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone 2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 563.3185 193.5 4;4;4;4 563.3323_204.2 356303.9 0 311923.6 0 223603.6 360946.9 398256.3 1211713 0 894927.8 538830.3 317522.2 304157.3 0 0 0 311660.9 0 1233522.9 318192.3 284082.7 573498 409149.8 0 0 0 278105.9 554510.1 690523.5 0 0 1775974.4 382748.2 333474.2 0 2291340 0 437822 561645.4 369921.5 3095760.6 2301252.4 319845.4 1312409 477470.9 478688 0 468849.2 1581765.7 3063323.2 0 0 2335307.3 2082970.2 2552489.8 934160.5 424947.2 1179351.8 219775.2 0 0 754732.5 1417921.5 2982792.5 550326.1 226745.5 569828.8 200032.4 190929.1 169316 573555.6 373019 438955.7 407720.3 103505.3 0 357618.3 429279.4 0 330685.9 541264.3 334125 1661031.2 941290.6 712097.6 1248873.4 576541.5 394351.6 367356.9 0 3078361 869915.5 0 418242.6 655342.4 512477.1 0 0 195489 0 444855.3 370394.9 437966 0 659525.9 680224.4 551657.5 485435.5 664762.7 458566.5 695005.1 5298780.4 0 906912.6 0 713064.4 522227.9 642886.1 532563.1 1399003.2 0 614231 1146668.5 0 593208.7 664755.8 1011129.2 762669.8 1293530.5 606135.7 639956.6 0 674998.4 0 738444.2 0 557331.9 0 663063.7 695369.4 0 803103.2 548826.9 619748.7 517622.4 556700.4 345072 459594.7 390271.7 0 348274.9 367297.5 0 209511.5 1234197.6 686951.7 850191.1 324778.2 0 0 721721.9 663614.2 457721.5 392839.4 0 1154566.9 804406.1 378995.6 1696097.8 729536.6 624571 1567462.9 525985.6 0 487503.8 1284248.6 291873.1 607285.1 713451.5 0 1261014 1083822.7 395896.6 854942.6 328535.5 0 1469133.5 1715340.1 377797.5 616834.1 1207230.5 926395.1 1261868.6 358335.9 1462683.1 724742.8 0 0 449075 48334 0 189249.9 858251.2 0 797191 843999.6 177296.8 0 622894.6 9609.4 3122850.8 1432756.3 1309819.6 845408.6 16221.7 411600.8 920525.9 640122.8 1390289.2 1047584.4 998541.3 254260.7 0 86727.4 0 707036.6 1018417.1 131299.3 0 766126.1 734516.5 1132318 880507.5 0 0 378265.5 1828279.2 1414132 362028 0 756513.9 1105174.1 936099.5 781050.9 472672.2 440987.8 939171.7 563.3323_204.2 - - - - - 563.3323 204.2 4 563.3444_271.9 7054423.7 3657970.9 6281193.5 6605385.3 7585942.3 8136889.8 4736469.7 7380996.7 6381417.5 4310610.7 6065749.6 6232877.5 5121730.3 3977867.7 6473143.8 8199229.3 5631302.4 3754381.9 4342286.5 5585833.9 1981944.5 6027090.1 4036401.5 3553784.2 4735598.9 5274753.8 3823012.2 4203128.6 9412694 4399529.2 1990989.7 2984449.6 3119683.6 2926250.2 6434392.7 3654823.4 5510278.9 5774403 6107307.2 319824.6 4511003.3 3160390.7 651985.1 1267656.5 433178.2 2017378.6 477160.9 2238420.3 1105946.5 1306561.9 1762679.7 3291642.5 4586776 579049.8 4506275.6 3522217.1 1369996.1 4605561.7 5881984.2 6981147.1 5011888.9 3709400.1 8105748.7 6586812.1 5553059.3 3690262.4 4264059 3427561.9 1388401.5 1530312.7 5130324.3 2359637.7 2606710.7 3188834.5 3044035.2 917224.1 1965906.8 4716487.6 5282513.1 3283621.4 3236920.2 1986832.8 2306049.1 1727092.4 4441256.4 6207940.8 1389057 4471929.2 5751788.6 7738791.5 7702464.8 7094008.4 5428144.6 9562840.1 2566280.8 3700814.8 3126703.9 376940.3 3070967.6 1369818.6 2515116.3 1093675.4 1548802.1 6400914 3625516.4 8799381.3 3363904 2129310.2 5871818.1 3718754.1 3306206 3468809.9 2121808.8 4842002 3787050.6 3801767.1 5225694.1 3965691.4 6140976.7 3959931.1 6289912.5 2834382.4 1695848.9 4062558.9 706356.5 6005256.9 4500602.1 3255395.5 7855889.2 4097487.6 4334007.8 4339237.9 3708806 1772790.8 5339705.9 3093336.6 5052921.8 6131249.2 8568315.2 7870425.6 3386153.3 3658914.2 1455071.4 7030336.7 2442194.4 1600790.6 0 1738712.4 939689.2 2671689 2645127.3 3428344.3 7934676.8 7850469.2 6409818.5 8921046.5 7231061.9 6544037.5 3870999.5 5337595.5 6957591 6370478.9 3265042.7 5164839.2 3809878.9 6583897.5 5618915.3 3839461.8 1055630.9 2184444.7 4071927.2 4706500.7 6244646.1 3912535.5 4579442.9 1922745.6 2617662.2 4930229.6 4252439.3 3639343.1 2253817.4 986614.1 3025669.2 2592547.8 4170974.3 4942498.8 1909421.5 3345374.7 1758135.8 3481942.2 3017109.5 2528172.5 3496288.1 3242206.6 1645070.2 2256441 73789.4 5402621.5 523111.5 3824042.2 1870871.5 1267080.7 5116876 1156269.3 702710.2 3006003.4 4671538.6 3352803.6 2341054.4 1251478.8 1427687 6041601.5 2150332.3 5206139.3 2519739 2516975.6 2117030.4 9737644.3 1382697.6 4945747.6 5333180.4 3767905.5 3377479.1 1744705.5 3725733.1 4325905.8 6068129.7 3949056.6 4698071.4 4407173 3055162.6 6684618 5258515.7 3315202.4 8437043.9 4155308.6 4143527.7 6127793.8 3913362.3 4436594.9 7313561.8 5349541.7 4298868.3 4210869.7 3431604.3 4647217.6 4040486.8 563.3444_271.9 C15943;C19039 Isorenieratene;Malonoben M+Cl;2M-H Multiple NA;InChIKey=MZOPWQKISXCCTP-UHFFFAOYSA-N 563.3444 271.9 4;4 563.5027_261.4 565951546.5 288553400.2 556143440.9 519080755.1 797124187.1 427674807.5 164820295.9 301353046 764416725 3056758093 1066039916 541585742.3 611019834.2 248417354.7 550474077.7 701052237.4 681316000.6 1142196734 1190172446 1527286987 3591003669 773165279.1 132840721.8 548342392.1 888769318.7 571596359 528966993.4 769839539.2 812744126.4 1020918970 984017945.6 460446221.6 1337885528 1999871925 456939046.1 803701136.4 973911465.4 755343296.6 105992728.8 1236268343 36212886.4 882791818.1 1842025297 966121360.5 1687078301 208216746.9 1029946910 259922314.7 456120830.2 447013075.4 277483846.1 317620495.7 824376040.5 811438554.7 435130711.8 591246632.4 2880999436 1699149971 543468342 1135043771 569440062.5 1098999314 316523924.7 206147535.1 511938448.1 1874325637 3277274 376308806 1454408531 2273475401 1003149520 1588648342 300002600.9 1352030096 675139692.4 626412177.2 18953957.8 364086859.3 1433626159 1580691919 849681558 715735083.3 1047813441 441789760.9 379170327.7 0 647702769.2 156774068.9 410641987.5 1014176565 4833322.7 594868059.8 247901391.4 623462998.4 896806712.8 1222519574 2021848435 483479804.9 478384904.7 166917602.7 187891435.6 424843050.2 405870263 143910994.9 3034800636 1170143639 892362464.8 689189216.9 2137584828 1641818049 244612044 697365098.2 817524924 548847113.7 2891801626 175590756.8 733774011.5 742409495.4 1225030678 997305902.8 27170609.1 1278328780 760103220 442334538.3 1413924686 1568003919 900628740.2 361858724.8 920837050.9 630591881.6 113931615.9 1987153032 927031517.3 1147606324 416032637.5 409483368.6 492243042.8 296127052.2 863169261.9 1483255096 193727407.8 697364956.1 39299162 36470509.9 524525026.8 1033545491 707788164.7 700316939.9 272508817.2 262504919.2 602316959.8 586926695.2 223216344.4 175766551.5 1692745718 103190453.7 1006452465 531388205.8 441892262.8 1131754939 460121294.5 156160867.3 541211814 1937886419 937574550 2489653290 1189024716 1038942527 467839301.3 713754675 941046913 260406525.7 366431626.4 646991037.1 585154415.8 313971336.5 2257153399 328498681.1 2428837696 593262859.1 629879294.6 250897409.2 382247455.3 2006496817 1614374286 425999976.1 580563288 498552639.7 341733146.8 878329934.6 0 333338140.3 1113771863 1778489028 1459949134 264055484.6 1012496171 1014326758 210248598.8 190951119.6 532977027.5 552006453.9 1796402158 1380253566 264389923 752259784.7 1117986258 402110862.1 163019979.1 689696489.4 588646422.2 911737948.5 990179108.9 143689847.2 904728829.5 592153839.7 2816774355 1249853567 573159686.4 480862195.2 2357517458 951948878.9 486204525.9 463065410.4 1330379445 831919042.7 531256650.3 307917039.6 1370592121 573796213.4 2632873346 1115180492 443029547.1 841593717.9 0 948098002.4 0 1261517915 955955445.4 638424093.3 0 918467692.6 364838740.7 465105515.3 479428425.4 144849915 360877359.2 563.5027_261.4 C00712;C01712;C08363;C08367;C12103 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid;(9E)-Octadecenoic acid;9-Octadecenoic acid (E)-;(E)-Oleic acid;D9-trans-Octadecenoic acid;9-trans-Octadecenoic acid;trans-D9-Octadecenoic acid;trans-9-Octadecenoic acid;trans-Elaidic acid;trans-Oleic acid;Elaidic acid;Acide elaidique;Elaidinsaure;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;(11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;omega-Cycloheptylundecanoic acid 2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N;NA;InChIKey=CNVZJPUDSLNTQU-SEYXRHQNSA-M;InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N;NA 563.5027 261.4 2;2;2;2;2 563.6851_22 0 0 3669137.7 4161538.8 0 2606178.7 1259704.4 1414023.8 0 0 2243444.1 7178529.4 1517554.5 275606.2 2194598.5 6341470.4 4981260.7 0 0 0 0 4422569.9 4969644.9 3025328.1 0 0 0 0 1416140.8 0 0 3180920.9 0 4437952.3 0 3369633.9 0 3481368.4 1841440.8 1755215.2 0 0 0 0 0 2588450.5 0 0 0 0 0 0 0 0 490410.5 1735118.4 4235971.9 0 2011915.8 2612339.9 0 857781.7 7613695.7 6836787.2 874927.2 0 5162334.6 1707171.6 0 0 0 0 5837849.3 0 0 0 5157779.2 2642605.5 0 0 2456340.9 2300345.7 1430314.2 2165992.7 6171919 0 0 2416669.5 0 0 3671894 1240706.6 0 578074.9 0 2697234.9 0 0 1577213.3 0 0 3640148.4 3071504.3 1907607 0 3205591.1 2048825.7 0 0 2410494.5 2780680 2427089.5 0 0 0 1526590.8 0 2143640.7 0 0 2137840.5 0 0 0 0 0 0 2858596.8 0 0 3322353.5 2457436.4 0 0 1612673.2 3639263.1 1730179.6 0 2150139.7 3127370.1 13863119.5 2032200 2404259.5 2591410.4 4560261.8 5614258.5 0 0 0 1304163.3 0 0 6297871.6 2498212.4 8256746.2 5323933.7 583693 1565596.3 0 0 0 1953010.5 5047403.8 1044326.8 0 0 0 0 2103675.3 5010872.6 1032353.7 3020943.9 3026876 0 0 4580155.5 0 2231759.9 0 1786407.2 0 0 6267194.3 0 0 6631944.2 2912680.3 1251758.2 2041467.7 2793686.8 0 3900023.5 0 0 0 0 0 0 0 0 0 0 0 6886097.8 3343165.5 908860.5 5453001.6 2479426 665040.9 0 0 0 0 3347803.5 0 3607237.1 0 0 4479545.3 3503554.4 0 0 0 0 0 0 0 2599392 7307321.8 0 0 0 0 0 0 3480176.1 470078.5 2570553.9 4010667.1 0 1210626.5 0 2945399.7 0 0 0 6025043 563.6851_22 - - - - - 563.6851 22 4 563.6959_28.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6872796.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1599915.4 0 0 0 0 0 0 0 1275886.5 1393613.7 0 0 0 0 0 0 0 0 0 0 0 0 6571560.3 0 0 0 0 0 0 0 702144.9 0 0 0 0 0 0 0 0 0 2570562.1 0 0 0 0 0 0 0 0 0 0 0 1525485.1 0 0 0 0 0 0 0 399737.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815975.8 0 694601.8 0 0 0 0 0 0 0 0 4756482.6 0 3482032.4 0 0 0 0 0 0 0 0 0 0 0 4668067 0 0 0 0 0 0 0 0 0 4276860.4 3092747.7 3209781.5 3897927.7 638943.9 711395 9347939.1 0 0 0 0 0 1322235.9 0 0 0 0 1325590.3 0 0 0 0 0 3739100 0 0 1033874.2 0 0 0 0 0 0 0 514501.9 0 3395069.9 0 5241211.5 0 1604581.8 1737238.4 597545 1293112.6 901213.5 1305157.5 826240.4 0 0 0 0 0 1398882.1 0 3081811.2 0 1660244.5 0 0 0 0 0 1086824.9 1111816.5 0 0 772903.7 3282875 0 8121084.8 1286168.7 0 7433970.8 4974781.2 0 1630218.2 5666965.8 4615657.4 0 3350585.1 712016.4 8524770.9 1733121.4 0 1890768.5 1600413 0 2053602.6 1179716.3 1711566.7 0 563.6959_28.7 - - - - - 563.6959 28.7 4 563.7486_261.7 2616436.9 837415.8 2854265.4 2633246.5 4336518.1 1775245 640425.2 1041210.3 3990007.1 16737392.4 5680990.9 2812112.1 3159446.7 931773.5 2934573.3 3049353.3 3173692.8 5194722.3 5234767.1 7559011.1 17943426 4440851.8 0 2422269.5 3810801 3066628.7 3063749.9 4119626.9 4201669.6 4208034 4263179.6 2360319.6 6949983.3 10420536.9 2168157.1 3824299.2 4400978.2 3404436.8 368363.6 6476817.3 0 3868808.4 8853857.4 4794935.7 10273661.2 0 4853301.9 1112761.7 1853547.9 2340270.3 1328682.6 1278889.1 4054158.5 4103423.5 1455926.3 2162588.1 17150479 9417529.1 2605163.7 6077423.7 2314077.4 4484280.5 1127605.3 601956.5 1895168.2 7009826.9 0 1559675.5 4306399.7 9861144.4 4459193.8 6924643.9 1220817 7664187.3 3434315.3 2884524.8 0 1357607 7060209.1 6975253.5 4758942.8 3549230.8 5303892.6 2053214.5 1349527.3 0 2909609.7 257767.1 4556776.1 4226025.1 0 3291044.7 714938.7 3283245.3 5431837.6 6210181.9 10211550.5 2083503.3 2001405 12340 515761.6 2155878.1 2111701.8 310227.6 16021062 5686326.3 4406408.1 2985226.4 9547610.2 8686352.8 883776.3 3258144.3 3995410.7 2733076.4 15934105.4 633793.8 5568267.1 2675275.9 6254084.2 5203876.8 0 5126394.3 2642283.8 2044083.9 6679046.6 6490487.3 0 1302298.9 2156400.9 3372119.2 0 9814749.1 2983600.8 4299798 1699093.8 1639575.5 2260641.9 0 4240653.5 7115848 749381.3 3406837 0 0 2644124.8 5660783.1 3509925 3567782.2 1418345 1385543 3407401.2 2558142.6 980519 937403.2 8668932.7 980436.3 5239114.1 2922709 2766062.1 6031131.5 2252841.9 589305.7 3579460.2 10481938.7 4121255.3 11698083.3 4224527.6 5097822.6 2213079.1 3396644.5 4689960.2 1200974 1571384.3 2887363.3 2937031.8 1213461.6 12991289 1498275 14581002.7 2718650.4 0 1145427 2076356.6 10732702 5151770.1 2346468 3303853.7 2531784 1748813.1 4648185.5 0 1128339.3 5824522.2 6108300 8677188.8 0 4529166.4 4656544 669126.8 0 2080955.7 2595948.7 9991901 9362062.6 73230.3 3955397 7086265.8 0 0 3524662.1 1298440.9 4462193.7 4989167.3 0 5347666.8 3546068.6 10102112.3 6471887.1 1173032.5 0 9855698.2 4014061.2 2064947.4 2520933.6 7006010.3 4532126.8 2035618.8 402251.4 7926580.1 1921222.6 10145589.5 4584294.6 1181104 5583007.9 0 4477585.5 0 7317827.3 3912712.6 0 0 3687983.9 233872.6 0 1630395 0 860214.9 563.7486_261.7 - - - - - 563.7486 261.7 4 564.0723_204.6 0 0 0 158984.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102122.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500146.5 409381.6 698892 367919 643113.5 653341.9 446479.5 368869.5 712093.9 261657.7 323655.4 224496.1 444227.6 155209.4 267531.9 0 263551 430871.6 184223.6 17976.8 486876.7 438176.6 482908.6 325240.9 168305.7 299539.4 0 183916.2 106406.7 617519.9 276777.4 278025 831710.9 429623.6 108506.3 318545.5 655671 198064.6 238858.4 535084.2 525487.1 980568.4 347465.7 226298.4 751215.6 145871.9 820921.2 542230.3 1140216.5 323106.2 359714.6 318929.5 262646.6 540113 296532.4 355578.4 534754.5 431792.5 767900.4 349591.5 385662.5 382035.1 393896.2 323227.4 291856.3 964290.4 304192.4 245515.2 172633.7 331580.9 208916.2 688442 747577.7 928797.4 387928.7 141229.6 367966.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564.0723_204.6 C12319;C12320 dTDP-3-amino-236-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose;dTDP-L-4-oxovancosamine M+Na-2H;M+Na-2H Multiple NA;NA 564.0723 204.6 4;4 564.0848_203.9 7373526.9 5140389.1 6716264.2 6594759.4 3839789.9 7641147.4 8643137.8 8027909.5 9479405.5 8103573.8 8723114.7 6533326 5385210.1 8047216.4 5919028.2 5440042.9 4445936.9 4866090 14757271.1 6413407.2 5430842.7 12387366.9 8239272.4 6746681.7 7541402.4 7287640.3 7287586.9 11589063.1 11510216.8 6748112.7 4652772.2 8612457.9 6327949.7 4636746.6 11098098.3 7231473.6 6098234.9 6326167.9 8568045.5 6808859.3 9014426.6 7738398.2 5450798.5 6598379.7 8517059.7 8655567.4 6681799.5 8773878.6 7195562.4 6728005.6 6694768 5420271.9 6290961.4 6430796.3 9667701.3 8328842.4 8494910.7 9444204.2 4408881.1 6037791.2 9463142.3 8247179.2 8008471.9 9428085.1 9996056.9 5103619.1 9043684.1 4427367.9 4681410.6 4625817.9 7564513.4 6409083.1 7264746.6 7905944 7226220.4 6737671.2 5911780 7753642.7 7286980.9 5981721.4 13460371.9 6415757.3 7610409.6 5013267.2 11304288.1 9263101.2 10442759 7661369.2 7019936.8 4563418.7 9655990.4 13933619.4 8367222.6 6896253.7 4608775.8 8022546 4685216.2 6407186.6 6869347.7 6441708.3 5493609.3 6829280.4 6997976.9 5633618.6 8252700.8 8610272.8 5405368.1 6835544.9 7481412.8 8116893.8 5952176.3 13951072.9 6976646 11158183.4 8186764.5 7891420.2 7390068.6 6496767.9 6802456.6 7345930.1 6968538.1 6409325.4 8875389.3 7050854 6791701.6 6481036.5 14983110.7 8012159.8 7921422.6 7126640.6 7237262.5 7317426.1 7198287.6 13589318.6 6705761.2 7814072.5 5082875.3 2700763.9 7267027.4 7896402.5 6669108.1 9496050.8 6933102.8 7726184.3 7163437.5 6286738 6532712.5 6979379.4 4876358 6124916.8 6974644.7 6775474.2 5899030.3 5418953.1 9296507.7 7419280.7 7119678.6 5629791.7 4389061.9 5217178.2 7183202.4 9414767.4 4418243.4 5065083.8 9607508.8 11507385 4849462.7 5257009 11026455.4 7313783.4 5028947.6 9935279.7 6768795 7292812.7 7167963.8 8791164.5 4651469.9 6526702.9 6703486.7 7758494.5 11956434.5 7881008.2 5103704.1 10936277.9 4619516.8 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479026.6 704097.4 0 249024.1 0 331486.7 559007.4 321337.9 213838.2 212659.3 530162.5 368095.8 316754.3 0 456080.8 734533.7 0 0 603740.6 221528.4 0 369991.3 524872.5 647702.7 747818.8 396362.4 0 565819.6 0 252081.7 497755.2 680117.3 0 493979.3 0 0 785182.3 471111.5 319905 0 219577.7 0 789082.6 39137.8 371487.4 569220.8 961361.1 1002021.8 441306.4 345120.5 742955 351411.7 427390.9 0 355176.4 344729.1 0 0 0 0 457567.1 0 0 0 163828.8 0 0 0 318623.4 212511.2 0 0 617124.2 563183.7 0 0 672046.3 1165371.8 0 443299.5 0 0 0 0 0 0 400060.7 0 0 0 581660.3 0 0 0 0 547831.9 312259.2 567.1032_219.3 C09247 Trichotomine M+Cl Unique NA 567.1032 219.3 4 567.3177_48.3 1337171 588274.9 0 0 429569.2 3120689.8 980351.8 0 1154332.9 789255.6 0 1672910.3 0 357753.8 963597.9 426683.8 1122854.7 361635.7 1659500.7 955726.8 670694 1423381.5 1261576.7 1240433.3 710377.7 0 0 1534796.3 1726650 493301.1 1144655.8 0 0 0 751880.4 0 1268079 0 0 0 0 1525511 926351.6 694705.9 1031495 3809339.8 0 0 553188.2 674472.7 0 0 0 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210605036.1 234446575.9 111538111.4 232124769.2 145571963.1 253687896.8 245348925.7 251988758.2 277851713.5 279906722 286530212.2 136867205.3 246981488.3 255894779.2 126811714.5 251962541.4 175165142.6 216200955.4 148385890.6 320437550.8 156726260.8 230035326.2 162653166.1 235790436.7 180625294.9 134629304.1 252685403.2 174787536.5 263353722.6 142385006.6 239120411.1 289417066.5 168513307.5 241227478.3 203699411.6 220633890.8 164111445.7 178795511.2 208919987.1 215176819.6 171816268.3 360359669.6 196147550.2 218970985 128057034.3 58929658.4 159142137 194230477.3 161382766.5 264323831.1 253893014.1 179833569.4 180772062 206271926 259424154.7 257559673.5 221722130.4 275214147.8 250298771.8 256778148.8 148783743.5 186138838.3 115092277.5 170783865.3 229275848.1 158211543.6 128321208.4 220736520.7 241256164.7 188789663.7 163001760.6 126495715.7 252043364.3 238525047.5 104771962.9 125886644.9 281549076 212989330.4 128661507.2 243141598.2 232527632.7 299203144.8 278226967.7 255869693.1 139010948.8 244794414.8 199308906 214515125.6 276095464.6 276425142.5 120664416.1 257522213.9 148453735.9 151628595.2 291286814.2 274175510.5 203106417.2 158462018.7 187421832.5 140943474.6 202946090.2 175987400.6 235935296.9 228908803.4 336611858.9 205460460.8 271510078.9 259046961.6 289216414.2 289780088.6 231443891.4 153534697.3 208049800.4 259786476 145263158 168708990.3 179967035.8 128287864.7 247222519.7 255735174.7 235609207.5 203656096.8 150596000.2 159158620.7 146404464.6 180550065.9 194143741.3 199488196.5 196243119.5 150130681.3 290123378.4 274894523.2 126928653.7 250939413.9 217875989.2 158425349.1 111589002.7 249437019.5 164756568.1 247100831.3 217943738.1 110753718.6 117605797.6 151453849.3 272974474.4 279262737.1 152472507.9 137497761.8 264246900 200688740.7 209161921.3 283330050.7 277718217.5 296604860.1 306212729.3 567.3497_221.9 C14257;C15194;C15211;C15255;C15323;C15454;C20144 Methyltrienolone;Metribolone;17-beta-Hydroxy-17-methylestra-4911-trien-3-one;Androsta-49(11)-diene-317-dione;9(11)-Dehydroandrostenedione;44-Bis(4-hydroxyphenyl)heptane;1-Methylestra-135(10)6-tetraene-317beta-diol;3-Hydroxy-1-methylestra-135(10)-trien-17-one;1-Methylestrone;Hexestrol monomethyl ether;(RS)-4-1-Ethyl-2-(4-methoxyphenyl)butylphenol;Androsta-14-diene-317-dione 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N 567.3497 221.9 4;4;4;4;4;4;4 567.4633_273 0 0 0 0 4526077.4 19570515.1 1815074.6 1357892.1 6086402.7 12186570.1 0 5012079.2 0 0 2932937.5 0 0 6680678.6 4695654 0 0 1938655 870979.5 0 0 0 0 1866890.8 6379070 3979402 0 688586 3355425.8 0 2445925.3 2642547.7 0 1057180.2 16775371 0 1792606.1 5664046.6 8074207.2 0 7988769.8 21022277.3 950524.7 15450603.4 0 0 0 0 0 0 0 0 0 0 9582319.6 9826250.9 0 11479891.8 0 0 0 7819901.5 5668871.3 3363982.7 10493302.8 0 9923948.6 0 0 0 0 0 0 1708527.3 9788600.2 5546349.3 0 3367688.8 0 0 732180.6 3085364.3 1879278.5 0 6330161.3 0 0 0 0 0 0 8044322.2 12136534 0 0 0 0 187056.1 0 0 8571840.6 3189405.1 0 0 6022832.2 0 6022235.9 0 7641242 0 0 0 587583.2 2557210.8 0 15497415.2 584973 5107178.6 0 0 4735192.8 0 0 0 0 0 0 2653238.8 0 0 0 0 0 0 11062754.8 7811215.3 3044530.3 0 479212.6 0 6340914.8 0 0 0 822639.4 0 0 0 3295361.3 0 0 0 0 4268738.6 4535663.4 0 4003914.6 1973315 0 0 0 4114077.1 0 0 21263466.2 0 0 1744548.4 4611579.5 2296521.5 0 0 0 0 0 2304838.2 26513937.6 1759928.1 0 0 0 0 0 0 0 0 1875393.6 0 4795759.2 0 0 2023860.2 0 0 0 0 0 0 0 18254526.4 14720879.2 0 1882411.9 0 0 568012.2 516566.3 1030371.3 8533904.2 0 1393448.1 0 0 0 0 13937728.5 2354348 757977.7 0 0 17121574.7 1478619.2 0 0 0 3547644.1 0 5043889.9 0 0 0 0 1217071.6 2027792.4 0 0 0 0 0 0 0 0 0 567.4633_273 - - - - - 567.4633 273 4 567.5358_289.4 27549067 15446775.2 24963639.3 23678977 19015004.3 16390008.8 7223053.2 23320808.7 24485096.8 94017168.3 73650365.2 20708921.1 19861709.7 8637250.1 19313930.3 18924600.7 18754251.7 20530715.5 41993035.7 33547557.1 47866765.2 18011131.6 5514186 19838806.8 32861445 20948719.9 19069105.3 32408282.4 21348627.1 28146991.3 22736235 22791499.6 28274921.4 28608704.7 13615620.7 21547333.5 29963857.5 30267516.7 10633607 44429279.3 2357539.2 26405268.7 46379308.5 21503361.3 49592212.5 9682640 17165398.1 14908393.6 18831222.8 19320671.6 11345262.1 13772151.5 38331054.8 37801759.1 43546420.3 14074233.1 69032726.7 40048972.6 17210855.9 28744155 33027835.1 49940581.3 12532072.1 39019643.7 33742973.7 41902022.8 1591239.2 12657007.4 28700060.6 32429653.4 47583376.3 38547956 6977117.7 11529820.6 27351252.1 22533896.6 3860709.4 8729409.3 46719516.6 45441582.2 9768601 29597206.6 34309451.5 18982446.2 7374359 110145.2 15083469.3 13057475.3 18161070 18304118.3 7062141.1 9261500.8 8881783.1 7193720.7 29208523.5 37528679.1 40793334.7 19371848.6 19618551.8 7733705.2 8621620.5 19674399.5 17922739.5 7119869.6 33950685.8 15823226.8 48141674.2 26331336.3 34250223.2 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20658190.7 18401216.8 12860956.4 9144025 17203555.6 40263771.1 23602209.3 13318785 26072838.2 13270723.4 70571925.2 27091701.2 17002339 18946184.6 57994116.4 18569860.9 21255720.2 20175951.3 30704848.9 50596920.5 20197684.1 16742363.8 24062623.6 22795633 45310700.9 27899999.5 17510304.7 26692361.9 0 19277878.4 0 63849319.3 15036916.7 26356810.4 317819 28262993.5 13793973.1 22600097.7 22009309.9 9449325.2 15540844.5 567.5358_289.4 - - - - - 567.5358 289.4 4 567.5981_220.1 1220673.1 718353.8 1059295.7 1077222.9 426234.4 630202.5 657574.3 917236.7 962624.4 751234 553301.4 585139 486856.5 928651 576215.1 512042.6 0 583416.3 1139890.2 675714.6 471037.2 0 457965.1 535384.7 757288.6 0 1084982.9 986487.7 0 409465.3 312354.9 891709.4 469669.3 321778 0 347779 0 0 821109.5 660598.6 564409.3 0 473903.2 556040.1 867758.1 642341.5 540657 674691.4 835147 886330.6 754836.4 903628.5 912826.1 943664.7 919115.5 760686.2 745745.5 0 408786.5 528046.5 1048959.8 0 410047.5 902844.2 0 516754.9 894856.1 0 411241.3 338892 0 631648.7 508631.6 738136.7 1100889.9 872394.8 548352.7 549881.7 797265.4 556673.9 1164681 483068.1 554292.3 363463.9 1026624.3 709539.9 0 589452 561989.1 306488.8 756944.8 1013103.2 598535.8 0 207115.9 0 416890.4 806758.8 827652.1 784066 823934.8 873867.3 1007136.6 437405 778619.9 829087.1 360649.8 914482 0 660950.9 0 1143679.2 0 786626.1 0 682303.4 221806 216454.4 0 485556.6 843204 444601.5 0 851983.9 605406.6 0 0 0 557206 0 532032 512605.4 376513.2 1069870.3 0 0 0 0 0 619124.6 0 850734 871404.7 609502.7 538595.8 0 0 917899.7 827565.4 930812.2 1122920.2 961276.4 527954.9 0 0 537701.6 563659 284510.3 326203.6 715480.3 920566.4 514728.6 567892 0 760847.3 0 0 0 0 541982.6 0 880323 0 0 888495.7 0 321054.8 793365.2 0 634912.3 754863.8 983038.9 0 706469.4 0 0 948404.6 0 0 0 0 387545.5 458193.8 0 556430.2 0 0 0 0 815371.8 0 905839.1 658626.1 0 512272.2 0 0 0 0 0 883826.5 715095.3 0 0 0 0 0 0 0 0 0 0 758015.6 546356.7 0 0 335217.2 0 0 698833.1 0 0 0 0 0 0 596751.2 0 0 0 0 0 0 0 0 592020 0 567.5981_220.1 - - - - - 567.5981 220.1 4 567.6931_21.7 2378925.8 5954257.9 0 752053.7 3799574 691329.5 606223.3 915376.9 1254932.7 452140.8 1682612.2 2455831.4 1554539.6 848090.4 0 1828862 1094824.7 735987.4 1677442.8 391531.6 1958188.9 371695.6 1800313.9 5175369.8 1643100.1 317921.6 0 0 1837859.5 1160183 822570 3531605.8 1388042.2 479439.4 1226842.9 0 1149586.5 1736363.9 551722.9 1872532.6 1853746.1 2168586 1138554.6 1217491.1 2279417.4 790939.8 828535.4 1520460.5 0 0 0 0 0 0 0 940133.2 1694259.5 2661477 1349960.3 954170.3 1073342.9 898555.8 1109782.3 2371841.8 1345576.7 747465.7 6409201.6 3228748.7 1532476.4 1637428.7 495379.4 1054649.2 1540377.8 2588243.1 2716093.5 0 3090619.5 1418973.5 2187375.1 1699975.7 664502.6 2213406.4 2390674.4 1896355.2 0 2991062.7 673614.5 1512485.2 900280.2 4145968.2 174631.1 677900.1 507265.4 2171007.9 348881.3 978531.3 791460.3 0 392210.6 658290.6 0 706286 6372810.9 1527703.7 1222266.9 482859.8 1594963 1057374.2 2211551 860835.7 701109.3 718804.2 1622460.6 729798.6 2183338.7 529811.3 1133177.2 3862856.8 726413.3 1163427.9 2106908.1 2953701.4 1611711 1039802.1 946051.7 2009641.5 2081615 1269083.2 0 789023 503125.7 1580646.5 2896875.7 835468.3 1334321 1081759.9 849271.4 0 0 814498.3 884929.1 886402.4 5272865.9 2517169.1 2431981.2 990102.1 988804.8 0 0 0 225215.2 0 294508.8 2027679.6 1130374.9 0 1424026.6 1151967.2 913741.1 2436815.4 1171224.8 1390415 1034534.5 1282937.7 939439.5 1363513 514043.1 4962370.5 747739.6 2162536.4 1524353.5 1100501.4 1793519.9 1410864.7 0 5784308.4 1730749 739751.1 0 782472.8 924685.1 636948.4 3443923.5 959677.2 1537253.7 1682690.1 764887 1912098.2 1947515.9 1662487.1 393542.4 566615.9 2606552.7 1699618.2 1758884.6 4958222.7 0 0 1134146 2433907.2 0 0 2210366.2 0 4721467.8 1460139.6 232009.8 1113304.6 0 733117.6 99977.4 1699361.7 0 3814235.3 2348820 599898.6 0 77223.3 2193266.1 1356997.6 2581129.6 2359699.8 1098402.6 1337808.3 1878527.5 3218170.4 2221500.7 245211.5 0 904704.3 1945407.2 774140.7 1476074.4 0 0 1418846 380476.9 524211.7 2168494.1 850425 3163945.4 1201946 1284352.2 559605.1 0 0 4034237.9 567.6931_21.7 - - - - - 567.6931 21.7 4 567.9979_19 16007.8 21132 816.7 13818.4 13824.2 240456.1 0 631056.4 691818.6 2459 6608.1 40921.9 321736.8 13164.9 13771.6 557917.2 16551.3 45567.6 20364.5 710.7 18900.3 20069.8 144421.8 32278.2 43595.1 11137.3 0 12371.4 412427.6 112714.3 0 5449.1 271797.7 20182.3 932665.7 152533.9 31957.8 76079.2 0 0 0 2995.5 314807.1 38669 533215.6 49551.8 7934.4 0 749854.9 137264.4 1023451.2 0 0 0 53471.2 63791.7 264596.9 54673.7 57444 104744.1 51496.6 41563.7 39878.2 875149 0 55640.3 48034.9 81202.1 92176.8 43888.2 185410.3 133974.8 146641.5 49572.1 0 0 83955.4 68536.9 72740 50526.8 59214 47648.1 73090.1 954172.8 38822.8 70140.1 603196.5 1250050 396503.7 42793.1 72927.5 0 111687.1 42729.6 61348 41707 0 0 0 0 0 0 0 0 33767 37287.5 49038.4 50994.7 22116 0 41138.6 20333 23881.3 75036 25638.4 55725.8 103061.1 48937.7 33707.3 54244.9 616276.8 79446.3 456736.2 551333.8 23243.9 22662.5 154428.9 293886.6 58099.9 35365 371975.1 23396.9 56941.5 26055.4 66416.2 0 25370.2 0 360443.8 441951 72426.2 160390 581112.8 1234805 38091.9 89019.5 0 0 0 31010.9 16168.9 349013.4 16052.1 99247.3 742867.4 22095.7 14799.5 11636.3 89781 49684.6 430109.5 16172 56560 50688.2 330342.9 0 63165.6 24268.9 286899.1 66264.8 47536 50671.6 53750.3 0 16561.9 82892 0 17465.1 929071.3 158853.2 0 769374.2 14568.6 74108.9 26084.8 0 0 0 15490.7 23114.6 0 55437.7 66308.4 26863.7 669746.8 28626.4 1009779.1 0 0 0 0 0 54632 138004.7 75161.4 593393.4 44841 42304.6 58925.9 26384.1 31801.2 69315.7 68970.8 24170.9 110392.1 120604.9 0 28573.3 30382.1 39623.5 0 25664.4 0 0 69208.1 38907.9 24970.1 54493.4 57394.4 409153.3 59586.4 42816.3 0 943576.1 0 24795.1 466950.9 19518.6 42352.3 342809.5 55025.1 451898.1 20829.5 0 1270445.1 0 445951.2 567.9979_19 - - - - - 567.9979 19 4 568.1061_277 399922.7 541486.7 629062.6 976302.2 229404.1 70000.4 418758.4 481172.1 415740.8 0 0 0 360912 94035.8 270048.7 431247 0 62029.3 241516.4 0 0 24760.2 0 0 114158.9 286793.3 65965.9 0 0 0 0 0 0 0 0 0 0 0 0 0 262215.8 0 0 0 0 0 0 0 0 0 200623.5 438813.1 439674.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340071.1 0 0 0 0 0 0 0 0 0 0 0 0 16573.9 504419.8 0 0 177327.1 0 0 0 0 174330.6 0 0 0 0 0 0 260853.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80268.1 98928 157544.7 444397.2 165344.4 126024.7 236785.8 1011991.3 571027.2 850623.6 572772.5 567231 445285.3 151160.8 107296.5 115296.1 162615.1 108515.6 0 0 170081.1 160961.2 104993.4 112108.1 0 177462.7 232377.6 0 0 0 0 0 0 1423807.5 224197.2 263169.7 121238.8 0 90117.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94473.3 264876.7 93085.2 176575.1 181358.1 169468.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.1061_277 C17752 cyclo-Dopa-glucuronylglucoside M+Cl Unique NA 568.1061 277 4 568.1144_259.6 3751992.4 3769531.2 4920184.3 5031608.6 970780.7 1247306.1 2291101 2666749.7 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HR1917;44-Di-2-imidazolin-2-yl-2-nitroterephthalanilide dihydrochloride M-H Unique NA 568.1221 243.4 3 568.26_197.3 0 0 0 0 329735.3 0 0 0 0 906328.8 0 0 175301.4 98695.2 0 0 258726.3 0 0 0 0 0 369361.4 0 0 0 0 325739.6 0 0 0 0 1006224.7 492790.2 0 0 0 0 0 459453 0 1121805.2 176402.5 0 259553.9 655758.7 498065.6 323560.1 0 94541.7 0 0 261884.3 572433.7 854960.9 0 0 493977.3 0 0 344538.4 0 0 86784.7 697348.1 862619.1 0 0 0 0 0 0 0 0 0 0 511653.2 0 228115.7 0 0 33231.3 170785.4 124626.1 619071.8 0 1250655.4 385553.7 204707.6 0 0 568056.6 785496.3 510340.7 29192 0 473140.5 495004.5 0 0 0 0 0 35489.7 381467.3 752890.4 488947.6 408867.8 896969.4 210510.1 388644.5 766705.7 377409.1 411224.9 1210825.3 487703.5 0 0 936603.6 328407.5 610027 511037.3 501563.3 0 399986.6 695746.6 1551266.7 526738.3 425414.3 0 395852.3 0 0 0 0 236829.3 0 0 513348.9 673735.4 189607.6 54514.9 683946.6 326901.8 648664.6 165752.8 450805.4 0 81665.7 468491.4 236982.4 473438.1 154370.8 94535.8 0 81533.2 690150.3 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3575992.2 0 0 0 1700899.8 3050388.5 5424623.6 3258748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4224242 0 0 0 1252062.2 0 0 1611299.1 0 0 0 0 0 0 2227511.5 0 0 0 0 0 0 0 0 0 3975179.3 0 0 0 0 0 3090426.9 0 0 0 0 0 0 1717552.2 0 2908007.9 1168595.6 0 0 0 0 0 1989775.6 0 0 0 0 0 0 0 1891297.1 0 0 0 0 0 0 0 5094776.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1236917.3 0 0 0 3082784 0 0 0 0 0 0 0 1758150.5 0 0 0 0 0 0 0 0 4793715.5 0 0 0 0 0 0 0 0 2098831 0 0 0 0 0 0 0 0 0 0 3441647 0 1997490 0 0 0 0 2732982.8 0 0 0 0 0 4038605.1 0 0 0 0 0 0 4415995.8 1513924.9 0 0 0 0 0 0 0 0 0 1281972.6 0 0 0 0 0 0 0 0 0 568.7764_21.9 - - - - - 568.7764 21.9 4 568.8384_24.9 21684948.3 1179467.1 7505156.7 8014842.8 21042881.5 21920150.5 23248091.3 20708411 22231347.6 16991505.7 19026742.8 25414488.2 21426595.7 24010495.1 20594463.6 25877494.3 27648085.9 18679468.5 19160226.5 22044551.3 21848641.8 23114798 20351517.1 23774918.3 23252653.7 7730159.2 8167717.8 13883423.9 24378504 21905543.5 22603533.8 19157307.3 23226547 26509878.6 22056057.3 30423739.5 22033504.6 25096260.3 22537610.5 22386590.4 28718186.6 24621301.7 24810722.3 26847969.9 19227432.6 23620139.2 29590724.7 27436828.4 9531037.6 8830954.7 764722 1408376.7 7551226.6 7135523.2 25618689.7 23257334.6 23545754.8 27132596.7 22109062.5 21708407.1 22458913.3 16422202.7 22529229 19723966.4 23240275.2 22435596.2 24012728.3 29802054.1 26177528.8 22652978.5 17185331.7 20388615.2 24111727.8 23109687.8 6423922.1 8022749.6 27005583.6 25604162.2 23161411.1 21271330.1 24385835.2 23523836.3 22282800.7 22605126.1 26825507.6 25215800.9 26530390.9 25464153.1 18652264.8 21780159.1 18671070.3 20859400.9 14029502.4 28933462.9 26171064.6 22114441.4 22304284 8900029.5 9200437.2 2376214.5 3585819.3 9335266.1 8681488.9 25238649 25576369.1 24920593.5 21360122 23547709.3 26115492.9 20294989.6 24620494.1 20443457.4 24805518.8 21035812.8 24579197.3 31721811.8 25833483.5 26724519.7 20822079.2 22640147 22297463.5 23241296.8 21796701.9 10169839.4 24713235.8 24327861.9 16946369.1 22406367.1 27709253.8 25023546.1 24067549.5 22477753.5 20447615.5 20389880.5 23231070 21204349.2 27187876.2 9256384.9 24390842.5 24626476.4 25508523.3 25029871 20595227.2 24545498.8 22110934.4 18924683.4 6613661 7236943.5 3128655.2 2231814.3 7340741.8 10503369.4 20926416.8 28334005.2 15214703 23608113.6 27330073.5 24621831.6 19026316.2 25859539.1 23953702.8 23102574.8 26022997.7 23354685.5 20257113.7 14022515.5 24177412.9 27997719.8 21385842.9 23743408.7 27029065.9 24372824.7 24051304.8 8367077.9 10509674.6 21561350.7 21873516.2 19561187.2 21660348 23033755.6 20939900.5 24312479.2 23166890.8 24681176.1 23362615.4 20598306.8 23746492.3 20111740.4 24887884.1 24609780.8 25313843.5 31330961.3 21153778.7 22784869.7 23384125 23385278.1 5184291.2 3035624.5 2527068.9 3465262 8746133.9 8611827.6 24902149.6 20969951.2 23052484.2 22762014.9 18799958.8 23943357.1 22576299.3 24487092.1 22835861 22609742.4 21789412.7 22149102 26264276 21386511.4 22468194.7 23321389.2 27340451.1 23439622.2 22865837.7 20244316.5 8195560.8 8189466.7 20907489.2 22866700.6 21568601.9 22934637.8 27412248.5 24297804 24744261.7 14335981.6 25845141 29067049.1 2864881.2 29343845.4 25645717.5 24021207.2 25887732.6 24683571.8 22941764.9 23881811.3 26555831.3 9574685.8 9922730.2 3869343.1 24119269.2 568.8384_24.9 - - - - - 568.8384 24.9 4 568.9812_219.4 0 868933.9 0 0 129364.4 285383.3 138457.6 0 194649 0 719995.8 0 134060.6 140248.6 0 46161.3 129202.2 197183.6 159627.3 102295.5 0 0 47534.8 0 72419.6 0 0 97234.1 169234.1 185772.6 243264.2 208779.3 189361.4 170156.3 306565 145791.6 203158.7 200567.4 223439.8 108035 119730 0 201629 232264.5 0 191250.6 92436.9 21000.2 0 0 122697.8 534199.1 0 0 177712.8 134700.9 263327.7 199629.6 233154.7 218068.3 94851.4 258035 162569.8 18786.6 0 147576.9 0 0 95988.3 105522.8 200768 0 78938.1 101601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32479.2 0 0 0 697577.1 62630.6 163248.7 185855 0 0 0 0 161943.3 0 0 0 0 0 0 0 132910.8 255346.4 312524.8 602884.4 355722.2 101543.5 0 35773.4 701147.9 204636.3 357071.6 156724.6 174597 160240 98162.2 0 524579.2 60306.9 0 176353.9 0 22213.3 74895.8 0 124824.6 140980.8 117801.3 226543.8 106673.3 0 0 0 360352.1 54424.4 0 86983.5 94053.8 142398.6 28095.3 0 61063.5 0 0 0 0 567797.6 190029.6 151565.8 0 0 0 616021.6 105513.9 69197.4 182529.7 0 68249.3 0 92483.1 89400.6 0 0 0 0 0 0 0 84398.8 0 269085.4 0 0 212892.6 0 0 0 0 0 81138.7 0 0 0 0 79156.2 0 0 0 0 0 0 0 0 0 0 950778.5 232880 134194.8 0 129995.9 179115.5 132533.5 126865 59655.1 0 0 61531.5 221997.9 154237.1 91292.5 192637 248528.5 113277.5 73119.8 177138.2 0 0 285834.3 0 0 108320.5 264023.7 232485.1 226231.4 324658.7 239401.3 236509.7 0 259553.3 153787.9 0 0 169639.5 61949.9 191052.3 0 0 0 0 0 568.9812_219.4 C10981 Vinclozolin 2M-H Unique NA 568.9812 219.4 4 568.995_19.1 0 0 148570.3 93697.4 181162 301834.2 133464.9 145314.4 235393.4 0 263340.3 282330.4 242507.5 133246.3 109820.5 258581.4 297021 1138331.6 0 211574 284214 272794.9 154397.9 223119.9 207340 111007.8 460069 121499 199509.5 1428050.9 163533.2 119938.3 492680.8 0 0 212303.3 985732.4 328111.9 241854.3 276009.7 268692.8 131425.6 157440.3 187725.4 0 174005.6 189155.5 261232.2 210020.5 233662.4 88643.4 0 0 0 879285.7 162091.5 190940.3 439274.1 123247.9 0 164574.9 0 396274.2 250315.3 322617.9 113621.7 185859.3 157889.9 198078.3 148676.7 0 48692.1 1127796.8 457039.8 0 0 467400.1 173686.9 275541.5 47467.4 135394.2 192344.6 101173 167423.6 357164.1 427922.7 91867.8 954436.2 404359.6 110164.6 925891 0 0 153491.2 102732.4 0 130133.6 15924.5 0 0 0 0 0 107725.5 186137.8 162839 153997.4 873523.6 170735.7 0 126476.6 55705.2 91347.3 184254.5 153844.6 176959.8 221496 166091.3 787392.4 116821.7 0 820571.3 473585.8 0 167403.5 825567.2 0 600201.4 118164 220802.2 4496.5 182194.4 262301.6 161419.2 133203.5 63810.6 776124.5 0 173229.5 31346.6 148552 331747.2 634643.8 149416.4 366361.3 802167.6 0 0 0 56384.3 26783.6 735623.8 632605.8 151184.3 234786.2 101065.9 174191.5 141764.9 141499.7 215963.2 146372.2 247124.4 278951.6 203534.5 163091.9 273853 186104.7 209761 283984.4 273177.8 195048.9 160733.8 471205.9 142392.1 186717.3 577256.5 294483.1 750237.4 0 192856.9 139496.9 203493 990575.6 145581.5 395205.9 85818.3 164013.8 139404.6 150105.1 204713.2 121678.7 230729.4 661934.8 100879.8 203840.5 151441.3 1442216.1 0 183956.2 0 197303.2 25662.4 277128.4 207650.6 252479 225145.7 292675.6 242268.1 750222.7 273550.3 238915.7 201133 228997.8 162411.7 263954.4 157520.9 174556.7 759275.8 217336.9 214242.9 195964.1 242935.3 0 0 0 290686.4 158710.3 204174.2 1432715.5 1103941 269675.2 0 169330.5 155202.8 0 266972.7 198213.1 238559 284497.7 230345.8 190701.6 218726.8 219739.2 130884.1 41445 72881.6 164029.6 568.995_19.1 C16155 UDP-L-Ara4O;UDP-4-ketopentose;Uridine 5-diphospho-beta-(L-threo-pentapyranosyl-4-ulose);UDP-beta-L-threo-pentapyranos-4-ulose;UDP-4-keto-D-xylose M+Cl Unique NA 568.995 19.1 4 569.1187_241.5 1225856.7 1472647.2 1190658 1483011.7 186065.2 381939.4 736502.8 899399.1 529774.2 58653.1 288942.4 898600.3 325755.2 466037.1 193492.2 416013.4 262457.3 0 13963.3 327201.4 0 247810.6 560110.2 66426.4 204653.8 1471700.4 1063684.7 136887.6 0 0 0 239111.8 0 0 285538.7 0 0 0 428008.6 0 646239.4 0 0 0 0 0 0 19354.5 0 0 318456.6 0 0 0 1163854.4 0 0 0 0 0 0 0 0 310470.8 0 0 297492.8 0 0 0 0 0 0 0 0 419888.5 109809.6 0 0 0 1729032.7 0 0 0 0 661218.9 0 0 0 0 53817 0 0 0 0 0 0 0 0 0 0 299538.4 365866.9 0 0 0 0 0 0 0 0 0 0 0 0 1863959.9 0 0 0 0 276454 0 150080.5 152659.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.1187_241.5 C10309;C19014;C19768 Cercosporin;Prothoate;5-Deoxy-5-chloroadenosine M+Cl;2M-H;2M-H Multiple NA;NA;NA 569.1187 241.5 4;4;4 569.1322_45.3 0 720102.9 707364.6 306331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451619.3 624407.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321562.3 377856.3 253697.8 306733.8 576759.6 690083.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309984 313658.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839787.5 339048.1 332446.7 403207.2 377570.7 362843.8 314492.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364922.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521309.6 287929.8 873390 785571 592319.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475142.4 326307.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266568.3 273269.7 451897.9 385660.3 385540.6 375981.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409749.5 438718.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308818.2 423388.4 920336.9 0 569.1322_45.3 C17057 Puerarin xyloside M+Na-2H Unique NA 569.1322 45.3 4 569.2112_174.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157411.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195240.9 0 476739.6 0 0 314959.3 0 287012.1 0 0 0 88434.4 0 0 344466.9 0 105520.3 0 0 0 99098.3 0 0 88898.2 0 0 0 286345.3 116301.8 0 102332.5 0 0 0 0 0 0 0 0 0 0 0 0 0 106506.1 0 0 0 79577.4 0 188458.6 644608.5 524053.8 200741.5 210981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149642 0 0 0 0 33550.8 0 0 0 83400.8 0 0 0 0 0 0 0 0 0 0 165159 201959.5 229618.7 526646.5 525943.1 204744.9 69650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154611.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109820.3 230646.7 223210.5 364925.4 291394.7 200478.4 0 0 0 88023.9 0 0 0 35842.5 0 0 0 0 0 0 0 0 0 0 0 0 216323.8 293641.8 0 0 0 42599.2 0 213016.5 0 320104.8 0 0 0 0 0 0 0 0 0 0 0 225384.4 192519.2 345665.1 98017.6 569.2112_174.4 C07195 Vidarabine;9-beta-D-Arabino furanosyl adenine monohydrate 2M-H Unique InChIKey=OIRDTQYFTABQOQ-UHTZMRCNSA-N 569.2112 174.4 4 569.2703_181.9 2653303.8 2020998.1 1004103.6 1375985.3 2396166.1 1247218.7 2666530 3140158.5 1503582.9 2241223.6 2583601 1613029.5 2040115.3 1873360 2700041.5 2122530.7 2089800.4 2663573.1 1701295.6 2426604.8 1856142.3 0 1496170.6 2451751.9 3688541.9 1338805.2 1701840.9 1724705 1520826 2021132.5 2156669.8 4038198.2 1908033.1 1584797.9 0 1735681.3 2029202.8 0 2306310.7 2546630.4 1156559.2 2319363.6 2087481.8 1723679.7 2034530.4 1922811.4 2043109.2 1449192.9 1574739.4 1219056.1 1244597.8 1084344.1 1583685.4 1715145.7 2132756.4 3357530.7 2622932.6 2021511.8 0 1121886.6 2257193.4 2463726 3086465.8 2146674 2385255.1 2652027.8 1532763.7 1405627 1479905.9 1403837.6 1956808.6 1985996 816676.9 1176518.4 1970170 2098311.9 1797932 1295729.4 3039028.1 2067909.9 1637789.9 2575705.6 1957257.2 3008874.6 2278845.2 1532833.9 1906702.3 2213389.4 1577355.6 1212948.6 2273508 1894899.5 2015767.7 1354372.2 3311301.2 2809288.1 2533642.2 1975226.9 1690087.2 1721980.3 1340929.3 1839042.7 1686262.6 1250996.3 2452754.2 2508969.8 1786210.4 2031544.9 1872503.9 2518238.4 1568082.2 3176769.5 1747117.4 1801326 2269360.7 1303149.2 1614951.6 3030986.4 1943345.3 1667787.3 2199764.2 3178003.4 0 2182512.7 1601758.6 2767189.2 0 1745147.4 1967646.6 2867034.1 977524.4 1796382.2 2016614.6 3462071.1 646568.4 1797931.2 1770607.4 0 1752130.5 2139835.8 2394215.2 1711676.1 2334882.6 1747056.2 2600747.5 2551924.5 1857095.2 2110230.6 1012164.7 1544868.2 2119414.7 1720078.3 1086355.2 1691308.3 2626437.6 1996720.5 1316694.2 2547906.8 1750171.7 2623713.7 1859369.8 2142855.6 2086428.2 1444315.6 2932092.8 2944281.9 1198528.8 1496469.7 1748075.7 1443569.7 1524663.2 947068.8 1807041.3 2177108.5 2213062.6 2867717.3 2089002.3 2613784.1 2016860 2070755.7 1447632.3 1797765.7 1058092.9 2480102.9 1965019.1 2331168.2 3938828.1 1113882.8 2185156 1932079.2 1974081.6 1813926.6 2051362.6 1875346.8 3171998.7 2106274.7 2568229.7 2272286.5 1535938.8 1513259.3 1892286.7 1948891.9 2059344.9 2425165.6 1816754.6 2188820.6 1879243.2 1591933.1 2156583.9 768400.9 1768679.6 1932203.1 1708677.6 2167431.2 2581383.6 1432479 2249357.7 2022495.8 1534350.4 1675126.7 1550513 1836907.9 2224784.1 1826297 2525277.2 3669260.3 1670889.6 2684706.8 2016481.1 1689967 1923466.4 1912626.1 1948743.5 2103242.8 0 1324377.6 1495918 4003716.6 1229709.7 1071851.1 2306730.9 2629171.8 2541914.2 1920371.3 1863582.9 1610485.3 3296263.2 569.2703_181.9 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C08859;C09422;C10844;C12167;C16576 Morphine;Piperine;N-(EE)-Piperoylpiperidine;1-Piperoyl-piperidine;(S)-Coclaurine;Coclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1234-tetrahydroisoquinoline;(RS)-Coclaurine;dl-Coclaurine;6-Methoxy-7-hydroxy-1-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;Machiline;(R)-Coclaurine;6-Methoxy-7-hydroxy-(1R)-(4-hydroxyphenyl)methyl-1234-tetrahydroisoquinoline;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-7-isoquinolinol;Hydromorphone;Narwedine;(-)-Narwedine;Galanthaminone;Cymarin;Strophanthidin 3-O-beta-D-cymaroside;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 569.2703 181.9 4;4;4;4;4;4;4;4;4;4;4;4 569.3539_224.3 6114989.7 4225698 3824606.1 2063641.5 2573075.1 2613289.3 1677812 5737835.1 3425538.9 7344904.4 4125094.9 4620756 5196866.9 5386878.7 3847316.1 1491887.1 1478146.5 3719963.9 5757391.6 1792437.4 3453627.5 6152103.5 3370693.5 3793119.6 3486782 6719278 2636751.2 4531112.4 3757541.7 3343068.6 2511295.4 4419750.5 1560331.4 1354066.5 3498298.3 2459416.8 3237595.8 2446193.1 2123448.1 2156695.6 3887198.5 2270710.1 3055095.7 3068257.5 4585583.8 4616443.5 4996642.5 2837867.3 2288549.3 3760175.8 3419643 2831817.4 4709581.8 3407551.3 3101899.6 4951873.4 2273598.6 3794387.6 2390984.1 4046865.9 3697811.1 4093484.6 5249638.7 4207004 5860563.1 2005955.3 4116371 1482725.2 2716649.4 1619040.6 2246998.8 2114951.3 2289595.1 3926710.1 5261321.4 3550894.6 1816303.7 2098302.3 2813808.9 1966434.9 6330108.3 1480876.5 3188302.5 1456966.5 5315874.8 4188097.4 3551513.2 3068331.6 4498024.3 1245397.6 3949263 5142802.1 3620205.2 6505718.1 2593741.7 5256528.4 2354912.7 3577406.8 6227726.3 4673509.7 5442512.6 7431625.8 5315667.7 3836973.9 4683384.6 4844612.2 2176024.4 3879223 3372768.3 4416816.5 2232068.2 4199058.2 2573382 2845760.3 3209650.7 2922804.2 2980163.5 1773861.4 5372132.9 2241748.6 3440223.9 2568332.9 3457106 5013500.9 2381261.3 2912917.5 3551583.9 3177136.8 2035151.9 4340766.5 4662498.5 3241806.1 1903278.3 7376869.4 3117411.6 4329572 1318650.3 0 1750342.8 2180385.4 2698614.6 6225220.8 6205172.5 4193261.9 3304106.2 2148551.6 3057627.2 3162158.4 2646409.8 4061736.2 3937303 3795686.1 1771527.2 3303593.1 1968136.7 3222408.5 4307216.1 2740279.4 2131206.4 3419398.6 3731097.6 2471419 2357389.8 1862218.2 3734882.5 7114035.8 1752764 1738427.9 5593714 3925358.3 1582404.1 5078559.9 4523775.4 6054092 3621826.9 4791839.9 2032165.2 3713173.4 2376722 3314164.7 5414435.2 4896174 1879096.9 4826167.8 1871556.4 2095126.6 5594534.1 6067223.6 3153838.5 2140264.1 2861593.9 1938644.5 2935663.6 2223330.3 3642764.2 3682581.8 5015903 5604013 3618189.7 4079443.5 4853404.3 4879674.5 4714614.4 2777628.7 4203300.7 4971341.9 2388431.9 2111047.7 2770678.2 1905663.9 4726743.3 5576822.7 4090038.2 3596768.2 2072079.2 2639221 1446263.7 3305786.5 2881219.8 3185934.1 3073274.2 2079424.2 5285437.7 6170157.6 2029186.1 4761162.5 3797088.7 2500881.6 1142054.7 4564378.2 2011321.4 5484398.5 3067446.6 1103042 2896746.1 1469405.7 5011005.2 5751955.8 1859176.5 1716271 5140772.6 2966104.8 3276404.8 3569815.7 4727133.9 4584467.3 4427668.2 569.3539_224.3 - - - - - 569.3539 224.3 4 569.3654_257.8 291324122 226866623.4 367510722.6 357791100.5 57105985.3 97554832.3 174585232.7 209049567.5 151269357.5 72181007.5 68359046.9 130139493.1 105308579.9 152535188.7 73728368.9 114652298.6 86323697.5 64068283.7 152689700.9 148986823.2 29568729.3 99243018.3 149314806.3 93958141.8 186865709.6 396868802.9 339168564 97108557.1 144156029 77711058.6 89505616 220513613.3 106844476.9 71243064.4 180132996.9 143950997.2 88773408.5 171489809 208345065 147090271 192543519.2 164843858.8 35335544.6 161192037.5 116765853.8 152228487.8 157407335.6 188233079.3 297245851.1 272720593.2 315520316.6 289582378.2 281086335.4 272943678.2 163734343.7 144085161.6 86279873.7 81455231 69334821.8 83347084.2 216259352.6 111158631.1 156200051.2 148709597.5 226552117 98171225 258381183.9 88581762.6 41678570.3 69592219.3 99157633.6 114710034.3 91393104.2 99078160.2 367226532.5 360984923.9 152797417.7 122364416.2 152563708.8 111514941.7 219701361.5 126036922.4 154620533.7 55175524.6 163056618.6 292010461.2 164334828.3 207734457.7 107683038 80671401.2 257235262.1 192562906 164420112.9 109610549.4 48471363.7 159022062.5 97330742.8 343005465.4 348004879.4 336739778.5 397500850.6 442310654.6 430527209.8 157507022.5 171396605.2 196379882.1 177737817 243743816.3 165966212.6 187384728.6 152669941.9 160764314.6 146386038.7 199057188.2 145669239.4 209703705 135995481.3 142221147.2 147907607.5 101403789.6 303238935.4 147703548.5 234076343.4 322208055.3 119554140.2 81618279.8 60581111 87546454.8 116097404.7 170891084.4 197666078.3 77886568.9 103086009.4 129527991.1 137237685.8 130081158.2 110597894 43883849.2 30443629.9 102114268.5 103026341.4 82323594 201571370.2 164328250.9 66670526.6 95307942.3 151324885.3 94319464.2 108859149.1 481092447.2 302557938 478741131.6 155881534 140844027.3 131183227.4 129129182.3 106809853.2 106114371.5 108300873.3 160362387.8 174669619.5 131002887.9 110690852.7 104848772.7 134663947.6 207499093.7 118576519.6 133983506.8 154946266 120865209.9 115778654 124474054.6 108106424.8 126195492.8 272656287.5 111301585 114813238.5 122987288.8 121558661.8 108559715.9 107742511.5 109192607 104992745.6 121648404.3 111401464.6 131711022 130578219.9 124198187 122874116.9 121689748.6 120397699.3 105793566.5 125907292.2 125550495.6 144337938.2 113448026.9 145108176 356868856.5 159719139.9 160212361.3 171760443.1 203064224.8 115045642.3 104100546.7 159892681.3 122939737.2 113242194.3 153224104.4 130344742.9 106937255.8 131443710.6 200286211.9 119149490.6 124287959.6 132674468.9 119431195 110027257 107343016.6 118899936.9 119611097.6 170393599.2 119123036.1 197270095.7 255381051.7 107345921.8 113521144.6 124253821.1 140278908.3 104083314.9 192995354.7 118989335.1 132279364.1 121026924.3 111892607.4 113546810.3 126346332.4 186109615.8 209392226.8 125388960.6 143794331.3 178526615.1 203179962.3 154453704.4 280597046.2 321590443.9 317668583.7 137565526.9 569.3654_257.8 C11798 Mepyramine;Pyrilamine 2M-H Unique InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N 569.3654 257.8 4 569.4785_289.6 0 0 224144.9 2142536.6 1866071.5 2376189.7 206436.2 862835.7 738015.9 2007377.3 1289889.8 2416557 0 0 434797.4 759104 0 2854186.8 0 0 0 0 61191.5 0 0 0 127198.3 0 767838.6 1164091.3 0 450041.3 125274.6 0 0 0 0 0 40434307.5 0 484708.3 3599552.6 573339.4 0 1548695.7 2830219 623533.8 38815487.5 0 155806.8 0 2208708.5 0 2374630.3 0 0 0 0 4149664.2 0 0 6376446.8 0 0 0 3575776.4 2178030.8 2247324.5 3596624.8 2429164 6053317.1 0 0 0 0 0 2935887.3 0 0 0 0 0 0 0 0 2111353.4 2137957.3 0 2463051 0 0 0 0 0 0 0 2830015.1 0 0 0 0 0 0 0 0 0 0 0 3486004.3 0 1438059.2 0 2406531.1 0 0 0 0 6472626.2 0 2954017.8 615469.2 11099285.4 1254159.1 0 0 0 0 0 0 0 0 0 0 0 0 0 691676.8 0 2548341.7 4629205.3 0 0 943230 0 0 0 875524.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61796.5 0 0 29590189 0 0 0 0 0 0 0 0 0 0 0 37795472.1 0 0 0 0 0 0 0 0 0 0 0 798355.7 0 0 0 0 0 0 0 0 0 0 19041540.7 3955028.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3944433.4 0 0 0 0 20947682.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.4785_289.6 C15895 34-Dihydrospheroidene;Methoxyneurosporene M-H Unique NA 569.4785 289.6 3 569.5415_289.6 2162484.1 1190452 2062356 1890697.7 1288472.8 1190948.5 383574.3 1630408.4 2070880.5 7810106 5978371.6 1594755.4 1705525.6 509692.3 1488664.9 1360971.4 1229408.9 1539466 3091578.6 2813145 3996105.3 1546061.9 338949.4 1449715 2292491 1604386.9 1523959.1 2795920.5 1626550.9 2081774.6 1858620.6 1511611.9 2481164.8 2314638.7 1041447.7 1807147.8 2570337.2 2499949.5 0 3645538 0 2032508.4 3904633.4 1712480.4 4049640.3 560674.4 1428533.3 867820.8 1504248.6 1510128.4 763608.2 995913.5 2232836.3 3154133 3501629.1 1161769.1 5860380 3192124.6 1313318.4 2584078.6 2556084.3 3833996.5 887122.4 3250357.4 2774034.8 3675790.5 0 810598.5 2212256.7 2495136.8 3912760.8 3114883.3 343529.4 688737 2564565.8 1785583.4 26865.9 540847.1 4142694.8 3565244.9 616457.5 2427995.3 2307919.2 1418101.7 560302.4 0 1050925.2 768820.3 1298622.4 1339117.2 334052.9 527796.5 501358.1 275992.5 2288386.2 3167643.1 3171957.1 1776938.9 1493348.4 736510.2 0 2642568.2 1430724.7 349217.5 2820694.3 1335229.3 3738122.2 2051409.9 3048263.9 2724340.3 1311427.2 4759992.5 2951271.1 858291.4 5198716.9 142776.6 1873103.4 2305354.4 3285041.9 2448856 0 2570182 1553929.6 0 1422206.9 3613778.1 522226.8 695498.7 2009515.2 715498 198777.1 2957508.3 1613974.7 5145465.4 748015.1 687928.4 1230600.5 0 1829122.8 2125235.4 215795.2 1218132.9 0 0 974800.4 2906784.1 2025847.5 1886971.3 563144 0 0 1579640.6 0 0 0 0 833143.8 0 0 0 0 0 427083.4 1706305.5 1269401.4 1609306.2 696065.2 0 765034.8 0 1445433.7 0 0 1326203.4 1341948.4 738790.4 2809233 0 2907064.3 1300915.7 0 0 0 3504190 3319916 1236367.6 1874350.3 0 967723.2 3284466.6 0 1097592.1 0 3501219.8 3364467.1 0 3739554.1 3724855.7 0 0 1576806.2 1500859.1 3082089.4 0 0 1768594 1518551.5 1320092.9 712204.8 0 2438435.1 3268697.9 1850668 524368.5 0 880185.8 4898439.2 1880541.6 716581.1 737373.4 4838544.8 1334589.9 1873575.9 1607850.9 0 2656448 1361445.9 1344516.6 2035734.3 2137237.2 3314811.3 0 790376.3 1794775.6 0 1127834.1 0 5302434.5 0 1874803.2 0 1283693.5 991265.6 0 1657863.9 0 0 569.5415_289.6 - - - - - 569.5415 289.6 4 569.6121_28.2 908214.6 979371.2 1174704.3 2447389.4 0 842992 919017.2 0 902488.7 0 0 860217.9 640843.8 2210993 0 0 0 1026689.5 0 0 0 0 0 1568102.9 2335063.3 1415998.8 1011715.1 0 1003418.9 0 0 1183137.2 0 0 1101093.9 0 0 0 3137912.5 0 2412070.6 947311.1 0 0 0 765919 1342967.9 419351.3 1592352.5 2576004.3 518830.9 567197.4 487669.9 452285.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2017789.6 0 1161906.2 0 0 0 0 0 788227.4 0 0 0 0 896784.2 0 0 0 0 0 0 0 1440015.4 0 0 0 2798540.2 1468383 1310890.1 0 0 853710.2 654743.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1861190.4 2112752.5 0 0 718935.3 1070726.1 0 0 0 0 0 0 2734785.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1438045 0 2384867.8 1232018.1 1575519.6 1371643.2 0 0 0 0 938656.9 0 3048185.1 650437.2 0 1710436.2 670828.5 0 1514505.6 0 1056014.7 965724.2 0 0 951739.9 901073.9 0 1839278.1 0 0 0 735773 0 0 1027009 951945.6 0 0 0 0 1116329.3 994132.8 2359509.5 0 1257317.5 0 0 0 0 1028163.7 3659257.7 1586879.8 0 926694.9 0 0 1245619.7 386151 3047319.3 0 1586436.3 0 711348.9 709015.6 1012217.2 0 1319087.9 1469520.6 931078.6 0 1806711 0 861581.7 1538856 1037089.3 0 0 550171.8 1529441.6 1082086.3 1457720.4 2555094.1 2227397.5 1251118.7 0 2185715.6 307647.7 1134634.1 0 1060280.4 1353015.9 1230937.4 1658879.8 1174057.5 2717055 2586396.8 883972.3 1054771.6 924518.9 2165536.5 0 569.6121_28.2 C12052 Thiocillin M-2H Unique NA 569.6121 28.2 4 569.6122_246.3 1174433.1 1124162.7 911844.9 1472912.8 373524.4 335023.8 653507.2 894295.1 563389.2 0 70766.5 402214.2 240015.5 400274.3 237699.2 681230.2 0 74414.9 325223 380577.3 0 240593 374777.9 99446.1 207825.4 772573 738726.4 0 0 0 0 115951.9 0 0 197995.9 0 0 0 434313.8 0 410790.3 0 0 0 0 0 14196.7 186382.3 428067.2 449590.8 828781 465147.8 866175.9 759125.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744586.6 0 0 0 0 0 0 0 0 0 0 821963.7 0 0 0 0 0 0 0 0 0 0 0 568446 203551.6 379057.4 0 0 532752.8 45513.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347798.4 0 0 0 0 350399.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162446 0 0 0 0 135729.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86367.8 1057742.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222807.9 0 0 0 0 0 0 0 0 0 0 0 0 219694.3 0 569.6122_246.3 C12052 Thiocillin M-2H Unique NA 569.6122 246.3 4 569.7276_23.2 0 0 0 0 4481667 0 2890649.2 120224 988803 863864.2 2051014.3 2810697.6 674584.1 254752.7 520125.9 769954.1 747258.1 1644762.7 358386 792967.1 671246.7 594156.1 2973836.4 554912.2 4234003.7 2857253 0 99157.1 280793.2 541365.1 310746.1 994950.8 772033.4 2710801.2 0 852589.1 723110.3 2626293.2 268990.8 384810.2 863164.9 504642.8 959300.1 1406544.4 5633794 1129293.7 640040 0 0 1693469.2 0 0 0 0 3412377.6 3962431.9 569212.3 469321.4 72471.2 784063 3565981.1 620275.5 366989.1 3912992.7 67331.6 1942930 1851452.5 237869.1 1956244 3001303.3 1202579.8 109932.2 2516663.3 909373.3 0 0 1077010.2 2388652 595051.3 2700740.1 138650.9 2578320.8 2034982.3 2111654.1 1129239.7 776304.8 301367.1 369321.4 240038.5 214655.7 0 196567.2 0 5076697.3 285215.3 0 153856.7 0 0 0 0 1929622 1294380.7 1092984 553713.5 472954.8 693892.1 1492985.9 1480048.4 2495326.4 538588.6 550987.3 411816.4 585130.6 598463.2 625938.5 1949647.1 2454081.3 740563 1198606.1 719182.7 3436945.1 876938.5 0 1422167 1988399.7 693499.8 1048434.9 909951.4 1137036.9 1262333.8 1820053.5 777215.7 2161610.8 645845.1 746460 825851.6 0 1061287.2 4334492.4 8621463.1 859528.5 496066.9 590313.7 1527231.6 2081068.8 0 0 0 0 0 0 407832.7 1565606.8 482387.6 2599209.1 3098757.7 211817.7 1531 669716.4 767025.8 11765.3 1786088.1 1904719.8 3805794.3 4867047.6 811356.4 336490.5 1353049.3 885095.3 138158.3 550381.4 353525.9 1495230.7 1883250.5 4271281.4 1174445.8 1576436.9 1251343.8 1626305.2 1297751.9 1130361.3 276145.3 1239659.4 508235.3 514810.2 3308349.6 2486248.2 3509829.5 736174.9 788667.7 874151.5 152442.3 688097.1 2190243.1 2262280.1 0 0 407526.6 3927452.1 0 2111227.9 823923.3 1016395.4 820786 219898.2 275762.8 369926.1 1207733 1405922.3 1547957.9 1619466.8 825623 2928261 1422958.2 460944.8 2358483.2 1779251.8 1260773.5 2363540.3 730776.8 721195.1 0 0 974485.1 928744 6101520.8 0 867395.3 706774.4 557096.8 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570.9923_19 - - - - - 570.9923 19 4 571.1212_44.2 213994.2 0 0 0 431030.4 279763.7 400837.8 232766.9 739147.8 500501.3 786021 723744.2 391568.1 705000.7 597191.8 510463.1 368992.2 609080 639871.7 316794.4 278403.2 555483.1 238113.6 736658.5 64535.1 0 0 393184.3 261580.7 745831.6 560988.3 186111.1 293305.2 398118.9 1293655.5 340183.3 987884.7 97578.3 852758.1 557668.9 724999 1210672.8 605806.2 427031.2 557221.6 297761 652189.6 922057.2 0 0 0 0 0 0 800404.2 259485.9 744048.1 607062.6 628671 453857.8 647930.6 714084.7 0 851799.1 598650.9 507746 652360.2 381038.4 300351.6 132985.5 543627.4 427081.8 934011.1 120073.3 0 0 485088.3 818836.7 352636.4 235050.2 1129401 213172.7 213434.3 0 705873.6 693667 364673.5 221135.3 461046.2 0 696625 952586.3 364277 201734.9 213886.6 370512.4 293710.8 0 0 0 0 0 0 482129.1 781988.9 822933.5 383222.4 237313.2 435184 575120.6 446441 809655 110591.1 421747.7 1052715.8 96332.4 506901.1 509730.8 344097.9 183516 277935.1 571727 917548.3 0 281383.3 214278.3 353643 670529.5 941342.6 485380.4 681391.1 800314.7 807251 1115027.9 505904 624796.6 382200.3 0 333506.2 364464.4 712506 293952.4 128718.9 691803.9 888402.5 118174.6 0 0 0 0 0 0 583829.2 411078.8 608002.7 363592 278620.2 470929.2 376008.5 381940.7 685538.5 462838.1 48039.1 305761.6 504595.9 669082.9 284639.3 725258.4 386117.9 337485.9 162056.1 406230.9 616929.6 0 0 891150.3 78441.6 410811.8 336153.4 788201.3 504388.4 543541.3 1039193.1 1173176.2 829499.1 950551.9 729642.4 702661.8 414498.5 491869.7 804260.8 738315.1 145804.6 969908 327752.6 680201.6 0 0 0 0 0 0 0 845621.2 994714.4 81871.2 305653.4 333873.8 511941.7 0 694024.4 632599.3 251601.8 588969.1 1135.2 609560.3 727566.2 803215.2 208500.9 923995.7 1092077.5 443732.2 0 0 673575.2 720332.4 694285.7 0 280869.5 553235.8 642168.9 433561.7 366892.4 201701 0 513555.8 339675.3 846044.6 0 226168.2 238857.5 675704.9 871982.2 0 0 0 167089.9 571.1212_44.2 C08540;C08544;C08551;C11202;C13546 Betanin;Gomphrenin-I;Isobetanin;Cefclidin;Olprinone hydrochloride;E 1020 M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H Multiple InChIKey=DHHFDKNIEVKVKS-UHFFFAOYNA-N;NA;NA;NA;NA 571.1212 44.2 4;4;4;4;4 571.289_172.7 1176748.9 4540809 3989086.6 3858474.9 954986.7 702906.6 614632 1673989.8 691557.2 872064.7 8000993.6 585582.9 634591.3 741888.8 961865 603771 824915.3 1109892.8 3275237.7 586241.4 514221.6 783809.3 611490.7 1614872.3 533031.8 4319491.8 4082500.3 2795923 774047.7 8704114.8 890569.7 1669585.7 3458054.2 484451 1402554 3550477 1673826.5 615997.5 667843.3 909880.4 547146.8 720091.5 1079651.9 763204.3 958308.4 861269.1 722047.4 653176.6 4034764.7 3985989.3 5260680.6 6552534.4 6058440.9 5919115.6 1254211.2 1866510.4 779568.3 842795.3 605769.5 997996.8 896348.9 3254796.7 1960352.2 1201419 915537.8 748468.3 705953 573868.1 704105.2 527855.2 3276701.4 694686 650369.9 444981 4592154.1 5605034.6 502296.4 600843.5 794469.4 991408.8 2863873.8 898049.4 612870.4 1885559.4 792466.5 654778.7 832510.7 512860.9 1087568.1 482665.5 603342 2892585.2 969674.4 429539.1 1916866.6 881173.2 1287970.7 5271689.1 5156582.7 6291978.1 5866844 5013821.7 4898902.9 543646.2 694887.7 684617.1 947168.3 899036.3 656875.8 948221.3 791724.1 1569108.8 796048.1 685716.7 3107902.7 558738.5 1980045.5 3260032.2 870553.1 682889.2 941570.5 3135758.3 864984.6 5299039.6 616494 1448916.9 827295.7 778976.4 1967069.7 873302.6 785989.4 1544206.9 958163.3 1763983.3 724448 1387902.7 906486.3 0 698625.4 802411.4 983369.9 704303.5 1139860.5 738457.6 1185773.5 1831429.9 7163645 7024112.5 6756963.3 5883157.9 6366852.7 4447056.2 1380881.7 2189086.8 959894.9 705600.5 318085.3 628878.5 1193054.2 723709.1 748590.8 727329.2 3250739.3 482153.7 2032972.3 973052.1 595765.8 1048988.1 3033096.8 429290.7 534057.7 800452.5 594243.7 5590184.8 4273058 2505282 4334416.9 741833.5 533500.5 595274.4 1532881.3 700208.3 934025.5 773208.6 1029134.8 1004741 1199741.4 913462.1 554223.7 850231.2 779019.2 929730 1417984.3 971552.5 1074850.4 638564.1 6379277.6 6386857.4 5871630.9 5720799.9 5464132.3 5327571.6 622110 1074948.1 706204.8 660485.4 824286.9 549195 1060639.3 2974916.8 346565.5 321160.9 898397.6 1301583 1190585.7 529115.6 1013495.7 849023.3 735777 656831.2 666571.5 827845.4 4377664.8 5360358.3 1139500.8 1150950.5 3686762.9 1168946.9 798987.1 844192.8 751989.2 1594189.9 810472.1 902256.1 0 540604.7 822542.6 1308578.2 4573727.8 534773.8 873189.7 1492426.8 642781 5763610.9 5503899.6 6362752.2 1540085.3 571.289_172.7 - - - - - 571.289 172.7 4 571.3453_192.9 555691.5 447182.4 350519.5 533011.4 425765.7 666720.2 435823.8 1053201.7 189966.4 1105315.2 260591.3 599460.4 737005.9 739845.8 437301.7 455746 128178.9 649068.3 443365 569041.6 201300.5 475088.8 590509.6 308768.4 304188.9 123498.6 266894.5 552737.1 583654.5 33850.7 331885.5 436126.3 269956.4 289335.5 767744.8 202701.7 283313.8 274306.4 677259.4 408218.1 425790.5 245778.8 153808.4 126658.2 588711 0 783770.9 366914.1 314948.2 109422.9 0 248394.4 0 0 531416.7 0 501662.8 599367.9 260528.5 877768.9 680134.9 0 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2440902.8 0 2115487.1 1629307.6 0 0 2534265.7 3073928 2517195.4 1755706.6 1516180.8 2717430.1 2840816.9 2332730.9 0 0 1930990.5 1652352.7 1644198.3 1612621.1 3292337.8 3846253.7 2031107.4 0 1454791.7 2180036.5 1641593.6 0 1544738.2 0 0 0 0 0 2445772.6 1424778.8 0 0 0 1447397.7 0 0 1418020.3 3038747.3 3850640.1 2630382 3204484.8 2742846 3071258.8 0 0 0 0 2224861.6 2470438.9 0 0 0 3695356.9 0 0 2284750.6 0 0 0 0 0 0 0 2533815.9 3671286 0 0 2304451.2 2329809.8 0 0 2583212.8 2515035.6 0 0 0 2277942.1 2641662.5 0 0 0 3305072.1 2989422.9 2223084 4093330.1 3073529.9 3096633.7 2916301.6 571.3701_258.7 C11333 N-Acetyl-leucyl-leucine 2M-H Unique NA 571.3701 258.7 4 571.4361_269.3 1975404.1 0 3378794.8 2763621.9 760470.9 25654590.2 17015036.7 11591201.5 18385409.3 12964527.1 4877226.4 11657522.6 0 0 7478833 4350775.8 481449.1 1228852.4 4443971 5360062 4099893.3 4993071.9 11557976.1 0 6332269.8 3131286.9 2050247.2 594604.7 9859682.1 4098607.6 0 10776832.4 15427100.1 2339874.4 0 15316466.2 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810491.8 173732.1 178756.5 807304.8 1635765.7 641076.3 619809.6 153747.1 0 510531.5 393571.1 554185.4 1522550.5 723153.3 161208.1 830928 1207503.5 0 135361.1 0 242931.7 573.1368_47.5 C15270 Cycloguanil hydrochloride;1-(4-Chlorophenyl)-16-dihydro-66-dimethyl-135-triazine-24-diamine monohydrochloride 2M-H Unique NA 573.1368 47.5 4 573.2924_172.6 0 126589.7 97524.8 95131.3 0 0 82083.1 22916.5 205283 0 289181.1 0 0 0 0 0 713872 0 62101.4 0 0 0 0 74510.8 0 151714.1 80021.7 26257.4 0 335509.2 0 0 95836.1 0 0 129358.8 178481.3 0 0 0 0 0 0 0 0 0 0 0 50403.8 162903.5 109612.8 153548.5 122411.5 194355.3 0 20617.7 0 0 0 257843.7 0 40829.2 0 0 0 425291.5 0 0 0 0 26170.9 0 284346 0 165029.9 148496.4 0 0 0 0 39342 0 0 106159.5 0 0 0 0 0 0 0 27828.6 0 0 6855.9 0 0 136285.8 86583.2 148454.8 131660.6 61066.4 71335.4 710907.9 0 0 42255.2 0 0 0 0 1933.7 0 0 29765.4 0 10116.9 35101.4 0 0 0 37260.3 0 85499 0 0 438054 0 18940.9 0 0 0 0 183010.1 555077.3 0 0 0 0 0 95349.9 0 0 0 0 0 102887.6 102882.9 65745.1 88047.6 124426.3 72930.5 0 19718.2 0 793734 0 0 0 0 0 0 44146.8 0 0 0 0 0 30344.1 0 0 0 0 118822.6 58614.5 22813.2 64782.5 0 0 0 0 0 0 0 0 0 0 136010.4 0 0 0 0 0 0 0 0 109433 174620.5 82093.6 73039.3 84596.2 68011.5 0 0 0 0 0 275770.7 0 41585.4 0 0 0 0 32855.8 0 0 0 921943.7 0 0 0 68419.5 71757.7 0 0 51768.7 111549.9 0 0 0 0 0 0 0 0 0 0 59699.8 0 0 0 0 87028.8 73578.9 73395.4 130340.9 573.2924_172.6 C06991;C07239;C08526;C09223;C11329;C11782;C12195 Etodolac;Ritodrine;Galanthamine;Galantamine;Mesembrenone;N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;Dihydromorphine;Zephyramine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N;InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N;InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N;NA;NA;InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N;NA 573.2924 172.6 4;4;4;4;4;4;4 573.4446_282.8 79547.2 0 195097.9 25690.9 95747.9 1084110.7 896662.9 0 437161.2 0 110531.5 0 57327 302455.1 1305105.2 268747.9 0 0 0 265887.1 50105.3 263092.7 0 0 0 21418.4 0 0 347104.2 0 118693.6 0 178163.5 0 0 0 0 266289.5 173940.7 83333.5 0 646939.5 1249111.1 117569.1 361429.3 0 0 159489.8 0 0 720999.4 0 388754.7 42275.5 255459.1 0 462981.2 0 90953.7 66841.6 138543.2 0 0 0 129244.8 59279.2 0 0 466654.6 0 0 356780.6 198551.6 268092.4 0 0 187437.5 0 86247.8 0 1316388.7 0 1446417.2 0 1144184.5 504229.4 375144.2 716121.7 74248.3 0 80164.8 361728.2 47609 231458.4 98454.9 127412 0 0 0 0 0 0 126563.3 0 14462.7 92564.4 17445.8 0 244482.3 1108635.4 0 0 69910.9 132118.5 0 399528.4 0 474040.8 0 447093.4 0 490503.5 0 364900.8 930162.1 911615.7 286301.9 20185.7 317028.4 0 0 1416256.7 0 0 192683.4 0 326312.4 0 0 298740.5 0 14567.6 0 0 0 0 0 43286.9 0 0 0 0 0 0 0 67644.3 173586.6 111499.3 134682.7 0 25499.6 195849.2 79731.8 935321.3 147889 0 903233.5 382709.3 0 161332.3 340355.2 463679.2 0 681962.2 252451.2 185228 1106107 171339.8 0 0 169720.5 257791.8 297277.2 0 293746.6 48537 0 1883901.5 460644.7 162487.5 0 0 285192.1 0 0 505480 0 421062.2 619025.2 34081.1 0 0 303467.6 1152543 0 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6402255.8 6046680.4 5965044.5 6952737.8 5828373.7 6603674.2 6025887.2 6226874.1 5327914 7067334.8 6277124 10258432.9 6402739.9 5377055.6 5456383.9 6269520.6 6406267.2 5365236.4 6312205.6 6524473.6 5805747.8 5495546.1 6513569.4 6101706.1 5738746 1693818.6 6776858.5 5300572.8 5629958.1 5487211.4 5801104.4 5609037.2 5673989.8 4447115.3 7296535.2 7714045.6 2808534.7 5489087.9 7800009.6 12108421.8 6452593.4 6443203.6 4169502 6104023 6691758.4 5638727 7916130.5 5969805.8 5592056.1 6013095 6504234.4 6486857.3 5142198.2 2672621.6 5680108.4 6398171.1 6578670.3 5305844.6 4895779.8 5009312 6038179.1 9208006.2 11488987.5 5095756.3 5475340.8 4342345.3 5733075.3 6104784.5 5976832.1 6271907.5 6237836 5490442.8 5737021.2 5397334 4849335.7 6547398.5 5247106.1 6085971.6 5470613.5 5785756.6 4949558.9 5114672.9 5449827 5706816.5 6714303.4 5326819.4 6388958.9 4700883.1 10183371.8 9312032.7 4283011.2 4436488.5 4813836.3 4276959.2 4719582.9 3769376.6 5517204.5 5563779.4 5390481.4 5390868.6 8892105.8 6006445.4 5974186.7 4673706.3 6037363.1 3640273.6 6986800.7 5597700.6 5301378.6 6234123.4 5254652.4 4843061.5 6014474.7 5846659.8 6350064.2 5398314.1 6283791.5 4992444.1 5841027.8 9039096.7 6129516.2 6873692.8 0 6006477.8 7013352.7 6239328.4 6652550 5704214.5 6291467.4 6152688 5195962.6 8930887.1 10098676.2 7572782.9 5159599.8 574.7852_25.1 - - - - - 574.7852 25.1 4 574.7964_21.4 2610777.3 0 0 0 3038709.2 542259.3 816021.1 1248635.8 675155.8 979007.4 1092041.9 584931.6 1227142.5 908197.3 805340.3 812963.4 577848.8 1489152.2 1551736.1 1104690.2 1386605 629683 835366.4 800088.2 1351704.2 0 0 639267.7 494227.6 1102166.2 529769.4 662136.5 885697.6 884013.5 860541.2 527167.6 818280.1 709255.6 779037.6 884102.7 1481170.1 1191659.3 766030.2 2453303.5 1446464.4 1302649.4 1957442.9 2041782.7 0 0 0 0 0 0 4323851 1179414.1 1959135.3 1292949.4 563063.7 1082573.1 1125311.2 969969.9 935282.8 789710.4 677907.6 1414054.5 1060420 1458510.3 1828898.3 1151386 946380.8 486047.8 1253714.9 933964.8 0 0 964674.6 812792.4 872393.7 1365442.3 859071.5 946604.5 1441960.7 1218938.2 1265265 464803.1 956343.7 1075708.2 1190390.7 1246629.7 714226.3 1147091.6 299490.4 1278035.2 681804.8 1011511.9 1189765 0 0 0 0 0 0 0 1369974 1032643.9 1236456.4 901379.4 1104072.7 717261.2 1599980.4 1047840.1 790777.9 1339835.1 869341.3 884847.5 783299 824569.6 835409.3 1210751.5 1041521.2 1204127.9 933275.9 312004.3 1341110.3 1711398.5 1013767.6 1319988 763205.1 610744.3 896152.3 943760.8 1218246.6 994150 1342496.5 1093073.8 635772.2 1786444 940762.9 1738491.9 1314158.1 1652559.7 1344649.1 1223375.6 994867 1085163.6 4399128.6 0 0 0 0 0 684363.1 157256.9 1731970.6 142289 706491.7 1426043.1 1068068.3 1705427.6 202682.3 1744137.9 1115469.7 1412549.4 844798.3 657581.2 1530379.3 1794975 527192.7 1721504.5 726326 1070084.2 1919534.2 0 0 641612.6 1810583.4 572896.8 813767.6 1118375.6 2103006.7 384413 0 2283038.7 1297154.5 1548061.4 702619.5 378566.6 1214640.6 1196794.8 1579717.3 908398.3 886169 658409.8 1181765.1 1613191.9 0 0 0 0 0 0 614699.1 803791.5 308311.3 807631.1 1051039 0 1007850.3 1272840.2 901547.3 549958.7 673643 0 1041679 954980.3 2643327.8 850827.6 2703865.2 0 1005123.5 558326.6 0 0 897174.3 1361740.9 992902 1592542.2 1236033.2 1167861.7 1589716.4 0 985403.9 1366080 0 1307660.8 0 0 2185612.6 1514020 616216.2 1069412.9 1455640 0 0 0 1259385.8 574.7964_21.4 - - - - - 574.7964 21.4 4 574.8181_125.1 0 0 0 0 405729.7 311886.9 514669 389469.1 464926.4 923882.9 302112.3 803394.2 1176070.7 992412.5 889071.5 813555.2 801293.9 932992.3 599586.3 393306.2 870846.5 481810.9 750892.9 562522.2 871442.8 88246.4 0 293626.3 304866.9 300650 769245.5 453286.7 336949.2 808070.7 898554.8 581041 670170.5 583910.9 414011.6 394440.7 217022.6 229572.9 502292.4 200754.3 201258.2 194098.8 295757.9 342251.3 0 0 106068.1 0 0 0 457420.5 608033.5 703171.9 862288.4 182394.2 192760.6 532914.5 221814.7 123091.6 295841.9 497601.6 431795.2 486745 870499.2 888468.9 346277 203304.3 285604.2 751609.9 401672.4 0 0 0 130349.7 124927.3 586425.2 309744.5 344678 223168.5 711543.2 447320.5 621677.2 383533 914625.6 573567 508516.2 487632.3 900471.4 514362 916438 594847.5 749724.7 501852.9 0 0 0 0 0 0 261827.4 450226.1 218676.6 440800.2 736253.9 496904.8 221730 371343.3 267898.2 626268.6 506767.6 310931.7 814727 527601.7 335164.3 457957.9 942080.3 17102.4 787559.7 473134.1 0 807806.5 934432.4 343580.7 667296.9 712878.7 500695.9 627458.3 442038.2 735820.2 543633 856907.7 374356.2 437077.8 272303.4 749931.5 471494 721535.2 858193.4 115918.3 498812.2 600585.1 151441.3 0 0 0 0 0 0 395373.4 547139.5 511062.5 647642.6 1069131.7 682124.7 276783.4 1016824.6 757186.8 595856.3 837330.6 502124 546441.2 72157.2 466042.8 827701.6 579550.7 271079.5 587817.5 910277.1 468082.5 0 0 312409.4 699053.5 467328 676001.6 293083.7 597245.5 365125.3 322850.7 326609.8 451514.5 850135.4 274929.6 372246.5 74164.6 520105.7 239931.1 483331.5 286121.8 336912.6 448861.9 283790.1 0 0 0 0 0 0 830392.5 606153.8 318391.5 744166.2 167935.3 467920 413469.2 633558.2 554330.1 411130.5 277581.2 627748 226822 542126 305277.2 400331.4 535846.7 127754.2 334938.3 286797.6 0 0 660298.6 590925.9 401779.1 310179.5 232038.1 440072.7 904050 0 684845.5 472190.4 587191.8 777066.1 424378 270484.3 900085.2 535031.7 469684.6 735659 536626.5 0 0 445430.1 337697.8 574.8181_125.1 - - - - - 574.8181 125.1 4 574.9598_157.5 98614.1 78501.1 87853.7 61666.9 75354.6 49071.7 40679.9 401182 58332.7 110492.1 103096.4 48352.8 51494.7 39553.6 92503.8 50196.5 43367.4 63505.4 73885.1 38446.5 26273.4 124969.5 53220.4 40371.5 22119.7 93954.5 100514.4 112710 88517.5 99012.2 70992.5 456720.5 104811.2 37638.6 83007.1 113364 45820 40750.3 143208.9 55922.8 32405 56575.7 70430.2 48401.4 108252.2 45406.6 41028 126533.4 50127.4 73704.8 69138.5 74101.6 119865.6 58671.7 88257.8 241372 84662.9 116837.8 0 6290.4 46995.9 67324 322524.7 91761.1 59679 18589.1 150751.2 44861.7 40012.9 52237.6 48137.2 72269.3 194080.8 29570.6 64008.3 98840 63592.3 242767.5 44018.5 30586.5 50023.6 12865.9 45342.1 50074 94719.7 48937.5 78559.1 31072.7 35269.2 55131.4 104130 93442.8 30888.9 7005.5 76363.9 42295 261604.7 56704.8 166725.8 136258.8 95751.4 61322.9 52886.5 39543.4 18432.3 54463.2 90258.2 76479.9 32532.9 239422 104617 33405.7 206404.2 42558.3 44554.1 72299.9 129389.7 35664.4 97308.4 26268.5 25186.1 28351.5 69702.7 86708.7 51202.4 71280.9 85760.1 158125.6 21146.9 251076.3 36027.7 344108 92426.6 49626.1 39529.4 330573.1 168987.4 42518.5 51486.2 61048.1 50263.7 58376.1 29378.4 48364.7 60892.2 35723.5 57636.1 66548.9 52171 118362.8 51130.2 28986.3 207091.2 44438.6 58607.8 65264.8 42273.6 64690.9 51037 76738.8 149961.2 30812.4 40421.4 13183.4 281178.3 350712 49954.3 120970.7 77118.4 41983.8 36958.3 236042.9 130783.2 16624.5 52052.9 105778.4 43647.2 31360.8 28137.9 41064 28311.1 62452.9 74739.7 65555.6 10447.5 84802.6 145623.1 319275.6 55334.2 36874.4 45796.6 87827.8 121243.5 8242.9 49684.3 54193.3 75823.5 65298.6 119682 83497.2 51309.2 60402.5 73407.6 37978.5 44981 117235.2 25415.2 44275 28086.1 31739.3 172957.1 227351.1 163358.2 53568.2 36818.5 55911.5 58968.2 26054.2 104011 42296.7 395344.4 28326 37858.2 64523.9 62771.9 41834.3 50956.7 47862.9 41482.8 58952.7 54175 65876.3 198844.9 59232.8 0 57439.2 113850.5 77923.3 78908.4 45216.3 77616 33397.1 329068.5 67895.4 34920.8 91928.7 146631.1 574.9598_157.5 - - - - - 574.9598 157.5 4 575.2619_174 0 0 38173.6 210775.7 72302.7 111571.3 114523.8 100004 99464.7 66791.9 135515.3 48506 12316.4 0 80962.2 62146.1 32241.6 123844.4 117359.8 115691.7 21948.9 60893.6 60041.7 60416.7 40057.2 10300.9 0 63099.9 68628.4 114835.1 48576.5 142906 166734.1 53774.5 157967.9 165363.3 49690.2 14385.7 95986.7 148401.8 121504.9 28865.5 52603.8 92152.1 92848.2 223481.7 38116.5 55741.9 0 1150.5 0 32947.6 25941.2 39529 99772.8 47647.8 59538.8 60147.6 91590.6 42836.8 64492.7 246544.5 65261.2 96531.3 89472.7 60915.8 95995 54099.3 88704.2 48885.5 112045.9 69670 80303.6 47365.6 37065.9 90438.1 0 66158 58430.8 29585.5 361566.3 52226.8 72752.9 0 43603.5 69442.9 47854.8 165867.3 39267.8 33621.4 155697.8 79186.2 44172.2 51594.7 51253.4 96912.7 118201 15571.2 22861.3 46641.5 37264.8 263128.7 34531.8 51213.6 106017 55964.9 66262.9 37283.8 35429.3 70482.6 35159.4 169642.1 59275.8 61107.2 40265.2 47372.7 87898.9 74595.8 57346.4 196885.6 258109.6 99573.4 51678 96137.7 75545.4 106241 137156 35336.7 74484.7 42560.9 56575.7 19557.4 49412.7 59439.7 0 41812.6 260692.7 0 61986.5 40171.6 89299.8 44139.5 42017.8 0 49224.6 74045.7 24570.5 27266.7 51343.2 34008.1 0 62462.7 81671.5 356617.2 96223.9 71484.6 70470.4 75282.6 69429.7 49799.8 63482.5 45188.8 99924.6 51602 123833.8 47309.4 75437.8 52442.8 60545.8 51713.6 33971.9 84758.8 31133.5 22647 0 65905.2 69778.2 22656.4 120105 0 0 52650.3 54916.2 60749.3 54659.3 0 240124.9 39279.9 0 41303.7 109387.3 0 149556.6 54477.9 0 0 0 0 41983.9 24438.6 0 50798.2 63524.9 0 107101.6 209253.4 105878.9 95307.6 115356.7 59984.3 40533.9 72390.6 0 36550.3 117364.7 24534.9 161776.6 0 0 34275.8 176366.9 16098.6 23600.6 0 51319.1 49852.5 20603.2 72495.8 35602.7 12857.1 0 0 39413.7 66055.7 0 66515.1 28556 46682.7 0 161048.4 116069.3 42363.6 0 0 0 249080.4 0 575.2619_174 C09916;C09942;C10006;C11166 Acrovestone;Karwinaphthol B;Integerressine;SDS;Sodium lauryl sulfate;Sodium dodecyl sulfate M+Na-2H;2M-H;M+Na-2H;2M-H Multiple NA;NA;NA;NA 575.2619 174 4;4;4;4 575.2716_172.7 71804.6 0 0 0 0 0 0 0 176174.3 35993.6 0 31557 0 35829.2 0 38359 0 81038.6 44816.4 28851.1 0 0 29473.1 0 0 0 0 102244.7 287685.3 0 491786.6 0 37192.1 0 40406.1 160623.5 0 0 0 0 82146.9 34906.6 0 0 50617.1 31493 0 35186.8 0 0 0 0 0 0 36780.4 102186.7 146625.2 28334 39053.3 33109.9 0 0 0 0 0 0 0 0 44596.1 0 0 80586.6 39351.7 0 0 3730.1 0 28563.8 0 0 319828 0 0 153151.6 0 39291.1 0 0 124174.3 313173.2 0 0 27669.3 16196.1 32554.9 0 0 0 0 0 0 0 0 20737.3 0 66600.7 0 37561.4 27130.1 65884.6 270647.6 79758.3 106168.6 0 16437.4 35992.6 0 0 43539.3 355229.6 0 411968.3 73271.5 87603.8 0 0 0 374257.4 0 25742 48811.8 73545 58600.3 52622.3 51516.2 48642.3 0 0 0 39167.2 34321.4 46917.5 0 100619.8 35292.8 0 16566.8 39403.2 0 0 0 50421.5 0 60862.7 17428.4 0 0 0 0 103811.6 37479.1 392154.5 0 14886.4 0 95259.5 0 96019.8 83012.4 0 13651.5 70226.4 55017.2 351726.5 215409.6 53291 0 92787.4 99512.2 250022.5 83379.2 15523.6 45029.9 20752.2 0 87719.2 150318.9 6543.9 172568.9 0 0 86803.3 0 0 85567.8 106654.9 0 0 70760.1 3071.8 0 0 76508.5 184449.2 112274.2 151103 0 179682.9 0 0 112359.8 147293.9 256397.3 95167 0 0 0 159455.6 0 82517.8 0 0 0 82816.3 25934 144568.3 84483.1 0 73959 0 134251.3 18826.5 72350.1 56267.2 0 26909.6 85861.6 0 381748.3 162388.3 0 156002.3 151353.1 28818 0 40841.3 105560.1 575.2716_172.7 C17866 Atractyloside I M-H Unique NA 575.2716 172.7 3 575.3082_156.4 0 313166.7 96374.3 64403.3 0 0 0 0 0 0 49269.7 52604 0 0 0 45619.7 0 40915.6 69256.2 0 0 0 94055.8 0 0 69775.3 62768.3 153687.5 85903.3 78282.5 62616.4 0 519218.3 65435.1 44019.7 466630.6 0 0 0 0 0 0 0 0 0 0 415108.9 0 56155.3 50906.4 55362.1 201119.2 313282.9 55843.9 182636.6 0 125204.9 0 0 0 0 0 0 0 0 45887.9 26313.3 114489.3 0 0 0 0 0 0 52576.6 28221.9 489906.9 0 87491.4 0 0 0 64615.3 154959 0 0 0 0 46943.7 0 0 0 0 0 50895.4 189053 0 25579.5 0 0 229684.9 0 11439.3 0 0 0 0 0 0 0 0 0 73423.4 0 0 0 4185.9 0 0 0 0 5841.9 0 0 0 0 0 0 0 0 0 405110.7 290825.4 283756.6 0 18041.4 0 0 0 0 0 211125.9 215297.7 191301.4 386985.9 282401 0 0 0 0 0 99428 121122.4 137821 83779.4 93801.1 0 109960.5 0 37280 114425.5 650415.6 0 0 0 0 0 0 0 0 44411 0 0 87122 0 0 0 198075 0 68350.7 0 0 0 0 0 0 0 0 0 0 0 0 55911.8 0 0 87689.6 0 0 0 16437 0 0 0 0 0 0 0 83713.9 0 0 0 0 0 0 0 0 0 0 0 0 419632.7 0 0 87144 0 0 200773.4 0 0 0 0 169374 0 0 0 0 0 0 0 8667.8 0 0 0 0 0 0 0 575.3082_156.4 - - - - - 575.3082 156.4 4 575.3578_159.3 53496.8 36029 67439 31766.2 109747.7 29048.1 48279.3 67497.2 78996.3 187800.9 105968.1 186990.1 17022.2 36821.5 28303.5 24386.9 135661.7 72958.2 207596.4 4625.7 19052.4 64202 66355.8 19954 55069.2 38806.2 62502.6 204964.8 18178.5 28571.8 77172.9 18905.1 235261.1 52697.8 206084.1 244228.7 39252.4 31109.9 22662.2 5635.9 51783.9 171401.4 74226.8 0 154715.2 16455.2 0 0 24611.2 23284 36537 48780.2 105933.7 39314.1 76481.9 164679.3 99411.1 159720.9 141925.3 167357.9 16474.1 5764.7 160251.8 65927.3 0 0 212463 0 67745.6 1746.9 0 131316.4 76138.6 80368.4 168146.2 54445.2 0 0 50591 0 152815.8 9589.9 27344.7 40441.4 0 36272.9 25720.9 9513.1 118572.1 25754.8 25758 194957 0 36038.3 20037.1 89762.1 32247 13426.4 43724 66314.7 34746.6 13794.6 54678.1 96287.5 82603.8 89291.3 53215 63472.1 18644.6 24446.9 79887.9 120195.4 15078.3 58075.7 0 165066.3 94380.4 140855.5 34950.1 0 194553.4 66035.2 0 9465.1 130005.3 39429.2 0 0 0 40892.6 24286.1 166638.9 61145.4 91178.1 109182.5 73210.3 32426.5 0 45973.5 60615.6 80957.1 289156.1 184660.4 57192 25464.6 51197.5 53584.3 90209.9 5964.4 39404.1 66304.7 36454 31509.9 55358.2 75221.3 11794.3 0 54529.4 35122.1 204251.7 200943 17075.9 0 97171 6649.9 238884.2 52362.8 15460 31175.9 0 32584.7 242547.7 127687.3 0 0 46365.9 33240 156714.2 15669.9 145694.6 0 90800.6 29017.6 0 0 40021.4 52704.5 191422.5 24526.3 61348 29295.4 24253.1 43877.2 31632.2 72977.4 167458.8 0 81539.2 19870.4 33605.3 69187.6 72951.6 35245.8 38165.5 27000.3 28350.8 70812.2 23437.3 204530.9 0 315531.5 298138.8 118633.7 50848.1 52884.7 0 0 0 67720.4 40243.2 65222.9 53559.5 38393.7 66935.3 42872.1 0 29048.7 53943.4 47464.5 61505.7 0 207308.2 71298.2 49283.8 0 47996.4 94596.9 0 0 45116.7 51991 61029.2 0 27251.7 0 42152.9 58489 575.3578_159.3 C20709 Diosgenin 3-O-beta-D-glucopyranoside;(3beta25R)-Spirost-5-en-3-ol 3-O-beta-D-glucopyranoside M-H Unique NA 575.3578 159.3 3 575.4554_286.7 180342 0 224778.3 267126.2 0 1742085.6 3104716.4 878219.4 949894.9 1407595 328271.1 831958.7 0 0 371247 740891.3 0 0 0 0 0 546094 2413346 335384.2 0 0 152358.2 0 892235.3 0 0 918251.1 1032694.5 111599.5 0 675379.8 0 0 208247.2 0 720201.1 1462832.5 388595.6 0 1175660.7 2787252.8 688753.8 0 0 0 0 0 424210.4 437204.1 0 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16393292.2 16818970.3 16120390.8 17529645.2 15583728.3 16277324.8 14765718.8 23393486.6 17970908.9 17542979.8 17062421.5 17456437.4 11738605.1 17747388.7 18343530.3 12724504.1 18784050.7 12541714.8 12727568.5 18696483.1 19638577.2 18646401.7 16538947.8 13849841.4 16629859 16700552.4 25374801.3 14825134.3 17677529.6 0 15758495.8 16259730.8 13779227.8 20787307 20111024.2 18031630.1 17852431.7 12209953.7 22274278.1 21468293.2 15434502.7 16576834.7 576.5648_26.3 - - - - - 576.5648 26.3 4 576.6538_22.4 5455141.6 0 6293038.7 1592521.6 5545717.4 6091426.9 6869628.2 6154563.9 6534984.2 4949817.2 8981476.9 6047613 5321925.5 4755708 6378572 6327901.4 6669009.2 5683554 6689672.1 5697399.5 7127706.7 4884882.9 5448354.5 8191763.3 7433590.6 2282472.9 1514422.2 3083535.5 7744174.2 8119352.8 5775096.5 5406312.1 7910694.7 4571092.5 8573698.3 6667025.8 6188108.6 7318343.5 6079117.5 5784061.7 8350489.5 5928304.3 6155570.8 2412676.5 4391452.6 6775317.5 6131095.2 3866519 2397280.9 1611199.1 0 0 2749041.3 2580596.2 5971528.4 6789678 6565340.9 6678534.7 5913845.5 5183268 8986092.8 4661328.7 4570227.8 5645968.1 6877623 8207504 6804164.4 7950995 10609017.7 4157134.5 4859607 6215257.1 6216857.1 7817483.9 2757993.3 3000461.3 7090323.5 7535377.9 6529349 4195011.6 7862406.1 5124885.9 8852588.6 6637255.8 6907536 3254962.8 6174890.6 5480435.7 4213052 4896821.7 6459108.5 5866260.6 3396066 6050029.2 6701417.4 5397886.1 6196928.8 2148408.8 1947265.9 0 0 2138403.3 2001199 6951550.4 6458988.2 6057213.3 7696876.5 4658519.8 7387422.6 7115532.9 10518390.4 6725761.2 4650585.1 5918788.3 6726108.1 5959861 9097753.5 6851890.8 5269426.7 5681424.1 5044091.5 9376598.9 6242465.5 2639531.5 6904877.2 5246903.7 8482008.6 5003916.1 5345587.6 5468692.8 5699015.3 6371573.5 6863402.5 5706055.3 5281616.5 5570932.4 5720280.2 3093418.1 5952874.7 5210342.5 5914025.8 5808241.8 4257213.3 4160247.7 6491381.2 9122810.2 2644467.3 3437691 1989513.5 0 2733503.3 2645982.7 5314651.3 5606167.9 9073288.9 6178160.4 6296412.6 4412825 3545656.7 6813207.1 5222030.9 5992606.5 6721567.9 7010121.2 8478590.9 12185352.5 6072205 5729493.1 7943195.9 6148104.6 5559707.9 7003557.2 6315922.6 2358822.1 1304298.3 6641950.5 6047353.6 6332477.4 5726207.3 7801047 7679263.1 6015799.5 5119475 4478911.2 3278144.5 5348540.9 6008544.2 4209674.4 5986759.3 7109891.6 3924681.4 5502324.6 4294780.2 5145565.7 6352637.5 5393073.4 0 2976301.2 0 0 0 2619398.6 7065979.9 6727841.6 6974187.3 6297822.4 6514785.6 5816890.1 6293194.9 7817452.7 7200717.4 7022460.3 7555192.9 4987787.1 5885554.6 5154524.1 6023044.9 6589972.5 6252765.8 6317340.4 5432226.2 9767135.2 2224699.7 2179616.2 6247951.2 5705197.8 6943439.1 4808591.2 6592667.5 5870995.4 7154326.2 2268647.5 5861183.4 5949164.3 0 5892678 6530284 4679685.4 6676739.6 7206509.3 5532032 6105278.9 5406539.2 909071.1 43474.8 0 6600334.1 576.6538_22.4 - - - - - 576.6538 22.4 4 576.7823_25.1 4880464.7 5818470.7 9691165.1 8169170.4 5488883.1 7107638.1 6740531.3 5078849.8 6980414.4 6148661.5 6872503.7 4027257.7 2933276 4311384.1 3616577 2969488.1 6129222.3 4865717.5 5616643.9 6293021.5 6387946.2 5452610.3 6107226.5 7241329.2 8659170.8 6882906.3 8568415 6114191 5173770.6 4183230.7 5809642.5 6198650.4 8305616 4746220.1 6842890.7 6744073.2 5899305.7 7672008.8 5548526.4 5560099.4 3422814.2 7428578.3 6360543.6 4622893.6 4927698.3 5931462.9 6267889.1 7368830.4 7178118.7 10942971.1 6656747.8 5907414.6 8457733.3 7425846.1 5698586.9 6436496.9 6857460 4974206 7094212.1 5048844 7213271.1 4453534.8 5595717 4468789.3 3827796 5539666.7 7143575.3 6391382.9 3965467.2 4796603.8 4582657.2 6247897.4 5299705.4 5822965.4 7819322.5 8753481.9 5754636.7 8578980.5 4989658.7 4705509.2 7040379 6241537.2 5772627.8 6887303.1 6666257.2 4533822 7370197.8 4749501.9 6354875.9 8151735.9 4994494.1 4452536.3 10538791.3 5798082.5 5021288.2 4580064.3 4228225.7 9332075.9 9865476.4 4742925.2 5850021.7 9677479.3 9260459.8 5062791.9 8720559.9 4643928.2 5190303 6933647.7 6699438.5 4988462.5 5347486.9 4754674.9 5182164.3 4832781.8 8157325.7 7155503.9 7095555.9 6162384.1 5984993.9 6164438.1 4430805.5 6764110.1 5824972 8267901.1 5159350.1 5423077.5 3222145.6 6838389.3 4201485.6 5489057 8131283.8 7745346 6520059.2 6491573.9 6392453.1 6356962.7 6017247 1207031.4 6326173.1 3779685.2 6512049.7 5506442.8 5747422.8 5809727.5 7059419.7 4179031.2 9178681.6 7065675 5206575.9 7630802.6 6557904.8 11759039.5 8195068 7469783.3 3585674.4 4962863 6922543.3 6704774.6 8468076 7577953 6250498.1 5686718 6071340.4 6402499.7 6259039.3 3540970.9 6181052.5 7307185.1 5994261.4 4645335.2 6015381.1 4163081.9 7004906.6 8888908.7 8338400.3 5712586.1 4089221.2 3710033.3 6327533.3 6539365.6 6928780.8 6780642.4 3190276.9 5867118.7 5464305.5 5107592 5343251.4 6581939.5 6136574.7 6470005.1 4643067.5 6559364.2 3318951.4 5064525.6 3986253.7 5030706.1 7509955.5 8227092 7541416 6463460.4 9005140 9007131.9 6006682.8 6097835.1 4834494 6133217.7 2867576.9 3921344.6 6270198.2 6516661.1 6523324.2 4824768.2 9044502.4 4496888.2 6639643.4 5558210.9 5286259.6 4644028.2 7016648.5 4739850.2 5910259 5241261.4 8400862.6 7921964.9 4331072.1 5648602.9 6040754.3 4802655.5 6338508.8 6164221 5968817.2 7206822.5 5234188.2 7064938.6 0 6729057.4 5222303.5 2982500.9 5117824.9 6898705.6 7546948.7 4656235 4765276.5 10127619.9 10200972.8 8148495.4 6283932.4 576.7823_25.1 - - - - - 576.7823 25.1 4 576.7965_22.8 0 0 6293201.1 0 0 0 0 0 1025276.3 0 0 6810855.2 0 865389.7 0 5626358.3 0 0 0 0 987537.6 8063362.8 0 0 0 0 0 0 0 0 0 0 0 0 8876422.8 2573041 0 7254960.6 3005452.3 1120247.9 1133866.9 0 0 0 0 0 1160352.7 0 0 0 0 0 0 0 0 0 1099421.1 0 0 0 0 0 6985351.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1677048.8 0 0 0 0 0 0 953380.9 0 0 2812989.4 5711456.8 0 0 0 0 5026268.5 0 0 7385618.1 0 0 2183839 0 9946146.7 492299.9 0 0 4332371.7 0 0 0 0 1230437.7 0 0 0 6848109.5 0 0 482993.5 0 0 0 0 0 0 0 0 0 10170838.7 575455.8 448955.2 0 0 0 4440961.4 0 9751590.2 0 4564968.1 6680536 0 0 0 0 0 0 823368.8 0 0 0 0 0 5303869.7 0 0 774543.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6662923.4 0 0 5510581.3 0 0 0 0 0 0 0 0 0 6420107.5 0 2366943.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8428083.7 0 0 576.7965_22.8 - - - - - 576.7965 22.8 4 577.2416_34.8 0 0 0 0 435885.8 0 748664.9 0 291887.7 277275.5 0 0 242150.1 0 0 1046370.8 219183.8 154558.1 363060.2 217661.3 498045.2 0 0 838656.1 176086.6 0 0 993661.8 0 0 81765.2 0 519487.1 1460237 0 0 160466.9 0 0 214633.6 0 225527.5 0 58492.8 612763.9 0 0 0 0 0 0 0 0 0 338374.9 0 0 116269.1 0 508394.7 1399615.5 0 0 291599.9 0 0 1212192.5 0 0 244267.7 0 0 553032.4 0 0 0 0 0 0 0 0 197057.1 417322.3 0 0 687657.1 0 102984.9 0 399357.9 0 0 0 0 0 0 0 0 0 0 0 0 0 164920.5 0 1566762.8 0 245905.8 213439.9 157606.2 459263.8 0 118314.4 711911.3 685211.6 0 1908457.8 0 261271.5 0 103312 0 246535.5 0 0 0 170162.2 226593.8 147744.7 260913.9 0 263273.6 0 0 0 999713.5 0 0 114542.9 0 393252.1 0 256882.2 0 1168093.3 0 0 0 0 0 0 0 449184.8 0 0 0 0 0 0 0 314531.9 0 1098846.2 0 656665.5 0 0 0 0 0 0 0 135284.3 0 0 0 0 0 0 0 0 0 0 0 196933.2 289294.6 0 733962.4 0 0 0 0 421219.5 182650 0 0 0 0 0 0 0 0 0 0 0 227786.5 253682.6 684552.1 0 132556.8 193455.4 2458275.4 234879.1 380241.4 0 0 0 238795.5 0 742931.6 292300.1 0 0 0 0 563491.2 691839.7 0 124616.3 0 248774.3 0 0 0 0 0 416522.5 0 0 438154.7 0 0 324730.8 0 0 0 0 577.2416_34.8 C18063 C-13(2)-Carboxypyropheophorbide a;C-13(2)-Carboxylpyropheophorbide a M-H Unique NA 577.2416 34.8 3 577.2759_181.2 467256.2 33377.5 55554.3 761052.3 110786.3 125865.6 156303.4 133653.1 176864 208764.2 265078.5 18668.4 91246.7 88646.9 275566.4 59642.2 87108.1 139710.1 228005.7 147448 81498.7 159723.9 114939.6 148638.1 94427.3 46488.8 486565.5 188932.7 115411.5 0 205951.7 343488.8 104165.4 92837.5 225791.5 0 150691 98962.2 108199.5 111416.3 234781.7 78518.6 0 178795.5 222702.3 161748 74476.6 55550.6 50426.1 30235.5 35582.2 66311.1 80794.2 72865.1 167166.1 134397.8 0 220728.4 0 191068.8 188802.1 111169.7 0 382312.4 159283.9 328067.2 104527.1 0 0 90393.1 162081.3 107205.9 72518.3 0 91418.6 76462.6 74131.7 57215.6 379196.6 0 103056.4 128260.9 758017.7 125780 0 364783.9 54997.8 86691 93430.6 66832.6 0 105526.1 0 88040.1 112517.1 220281.4 160346 64271.9 63510.9 64199.6 44068.4 67381.4 50316.3 31367.2 161308.6 49073 151097.9 189820.5 166364.1 270379.5 125545.3 491053.1 0 120163 0 0 82967.4 0 165575 116473.4 348866.3 319227.6 144425 38315.1 98157.5 458699.6 0 145371.7 177087.6 83008.3 152140.1 0 0 182452.2 0 0 117529.4 0 175066.1 77487.4 8575.3 200746.4 249176.2 112751.9 62352.2 0 82709.8 101373.8 14244.4 31057.1 91738.9 44955.9 0 0 0 0 0 0 0 0 199408.8 0 202437.3 165803 280569.1 0 125949.1 0 105434.7 207991.7 140349.9 1426.9 144874.5 88725.5 103434.6 148626.1 132997.3 0 0 0 0 203819.1 0 95330.9 233111.6 0 364158.4 183298.7 0 0 259713.8 0 0 0 0 200146.7 88773.1 117551.8 66981.8 980.8 61441.7 67784.7 21903.2 0 0 94137 163535.9 192696.8 414651.9 46873.4 0 231538.5 189656.4 98697.6 0 0 0 220018.5 0 184174.1 0 219943 61570.5 221867.3 0 308254.8 0 0 242672.2 102793.9 223761.2 0 0 0 0 0 157950.7 302862.9 185165 114469.9 174075.1 0 0 31744.9 5337.7 0 0 577.2759_181.2 C05177;C06511;C06515;C18865 Berbamunine;(1S)-1234-Tetrahydro-1-4-2-hydroxy-5-(1R)-1234-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinylmethylphenoxyphenylmethyl-6-methoxy-2-methyl-7-isoquinolinol;Guattegaumerine;NN-Dimethyllindoldhamine;Magnoline;Imazethapyr M-H2O-H;M-H2O-H;M-H2O-H;2M-H Multiple NA;NA;NA;NA 577.2759 181.2 4;4;4;4 577.2782_77.8 0 95654252 332169574.1 340891470.8 39570550.9 39622631.1 39593800.8 39627993.5 39666514.8 39643291.2 39587416.6 39715511.4 0 39597854.3 39611259.4 39572794.6 39572340.9 39626293.7 39687808.5 0 39601370.6 0 0 39781161.9 0 362900707.8 355241516.3 39612837.3 0 0 39575779.6 39686937.8 39638196.1 39733534.3 0 0 0 0 39616406.9 0 39675363.6 39596592 0 39656335.9 39600623.7 39609549.6 39575765.3 0 343427790.1 340427178.9 104621793 72099251.4 291184874.8 284727514 18160644.1 0 0 18175042.9 0 18212243.5 18164407.4 0 0 0 0 0 0 0 0 0 18158676 0 18159696.1 0 298421712.8 309403320.5 18179861 18526851.4 18207321.8 0 0 18159836.7 0 0 0 18266873.4 18186478.1 0 18159662.7 18225558.8 0 0 0 0 0 18185921.2 0 282515973.9 269751717.3 67662329.6 65217620.1 274780026.5 273300847 20639522.6 0 20612779.4 20615565.2 0 20612901.2 0 20665971.7 0 0 0 0 0 0 0 20613510.6 20617751.5 0 0 0 270055883.1 0 0 0 0 0 20620096.3 0 0 0 20675178.8 0 0 20612986.5 0 20627368.2 20618676.9 20613757.8 0 20616777.7 0 0 0 344841591.5 348145012.6 71115783.5 16163847.7 200050302.2 194781399.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196999214 189531892.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280875028.4 273938812.6 10871236.6 13510013.4 217823987.6 211804103.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213478350.8 204141833.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229248516.8 218122298.8 14314531.9 0 577.2782_77.8 C08797 Cucurbitacin E M+Na-2H Unique NA 577.2782 77.8 2 577.333_193.1 2317232.4 1235868.6 1362697.3 2086293.3 615346.6 1250578.5 1159402.1 3100283.9 2058959.4 706467.1 1450478.4 1554150.9 923445.2 1482182 1148696.3 1157881.3 520918.8 864422.1 2148336.4 1239040.8 491424.5 1207695.3 1127598.2 731195.4 1765017.9 1874963.8 1964588.2 1528238.6 1380395.7 1580128.4 503350.7 3532408 1635083.1 254236.5 3630099.2 2086505.5 461386.5 1780230.1 1722675.8 1466438.9 1602295 1418196.4 2027642.9 1043857.1 1112417.2 1437956.4 1643706 1736763.5 1522649.9 1458182.2 1335126.4 1025542.7 1338975.1 1426782.9 2010620.6 1391473.7 1581834.6 1637062 986662.9 1492568.8 2593742.9 1722743.2 1410021.3 1906489.8 2974625.2 1054396.6 2048061.9 767262.7 1026688.2 1064564.6 1556816.4 1091770.8 666157.9 2031347.6 1190290 1390151.8 893345.6 755835.5 1635527.4 893296.1 3279301.5 642317.7 1208416.8 587846.2 1668581.1 2046599.5 1576909.7 1190720.1 1699894.8 644810 3166632.3 3308586.8 2839457.6 1740007.6 602616.3 1620280.4 663138.3 1339110.8 1172184.9 1040848 1217402.2 1459237 1288271.2 884450.3 1081900.7 1157726.6 1066008 1283006.4 1268909 1264565.2 1606486.1 4030082.7 1988697.8 1080299 1082815.6 1160510.3 1133914.4 1355993.4 1271498.6 1298812.2 1357297 1381621.3 1918313 1658348.1 962951.9 2132631.6 1718636.7 1561673.9 920912.9 1081009.3 897114.7 1783602.8 1647241.3 4895525.7 1239346.7 1476693.4 1029934.4 0 1239067.5 1357279.1 1411366.7 1206115.6 1247167.4 1370623.8 1345309.2 2095578.5 0 1593763.1 1067813.5 1193369.4 1784645.8 1483635.2 1289719.6 487148.3 1138302.1 1521227.6 2125877.9 1366359.7 1048087.7 3080563.9 1637635.4 1202750.8 1487235.5 696529.9 1640610 1615679.6 790053.6 1297000.9 2955997.3 1587032.6 493989.1 929156.2 1423483.5 1617185.4 1592308.9 991377.8 1697787 3526832.3 756662.6 1568365.3 2980034.3 716101.7 1315892.2 802720 896635.7 944934.1 2322059.3 876931.2 750966.8 1531943.9 1322121.4 792672.4 1892111.8 1449956.8 2023842.3 1100538 2356336.4 2232102.9 1270443.4 1445176.1 1653743 1709078.2 1358723.7 1731917 1830676.7 1460111.6 728339.3 1077227.6 2321133.4 606515.9 2087943.9 2726542.6 2285379 2311321.6 1257076.1 1125085.3 2266133.1 694667.4 1146232.6 1859377 1482923.4 725809.7 1009802.2 1701910 1436777.1 2041497.6 766454.2 1214287.1 381780.1 714344 543582.7 1377634.7 1323080.6 311472.8 0 904354.2 2104344.7 2609068.9 607275.4 831032.6 2734464 2888077 1364177 873126.6 1655232.7 1458917 2079623.1 577.333_193.1 C01479;C02046;C09224;C10859;C10860;C12233;C14884;C14908;C15081 Atropine;dl-Hyoscyamine;L-Hyoscyamine;L-Tropine tropate;Daturine;Duboisine;Mesembrine;Knightinol;Littorine;Lycoramine;12-Dihydrogalanthamine;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid ethyl ester;3-Ethyl-1346711b-hexahydro-910-dimethoxy-2H-benzoaquinolizin-2-one;trans-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid ethyl ester 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-N;InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N;NA;NA;NA;NA;NA;NA;NA 577.333 193.1 4;4;4;4;4;4;4;4;4 577.3746_183.2 4690412.9 3073790.9 3489197.9 2319438.2 2988881.3 9069789.2 5601371.8 2426016.6 3516581.1 1783443.1 8299544.4 2570831.8 5011151.2 5661998.8 5372144.8 2624703.3 1144953.7 3025212.1 3012103.7 4862723.8 2625195.1 7070311.9 7139940.9 2132807.3 1688682.6 4214127.3 4434316.9 2578193 8008962 9470070.4 926900.6 2454469.6 10366802.7 3091956 9730011.6 10690425.1 2670051 1940778.4 2947039.3 6081969.7 3321727.2 3272550.4 5174038.7 4166432 1990415.3 12675856.7 2900143.2 2889089.8 3208335.2 3124458.3 5612287.1 4451066 4361082.8 3983423.2 4126099.1 9265833.1 3483181.6 3333748.4 12508986 2385807.3 2558694.8 4074265.3 9326478.1 4339435.8 3074250.1 7215605.3 5388822.4 5338706.9 11728706 5021594.6 3962352.5 1438887 1979898.2 3405166.6 4159845.6 4614181.9 1072038.5 1897267.5 2080774 3560072.3 3695066.9 2717386.7 3395569.7 4872542.8 2388791.1 6056489.7 2664994 3154589.4 2305176.9 4475517.2 13821240.1 3186135.7 10439685.4 3165968.1 3645596.6 2739829.5 3646079.1 3767065.4 3406711.8 4679440.7 6416006.1 5199578.9 4583373.7 2430919 1232714.7 2843562.7 4776976.8 1639539 2670445.8 1373365.5 5667511.8 5437469.6 6149657.4 2889820.4 0 3153372.1 3578898.5 6360750.1 194203.4 2750039.9 1369817 7551033.7 5031359.5 5144121 4534400.7 6239685.4 3126552.8 5379913 730295.8 666754.4 3290320.1 11103068.1 10033074.7 8617936 2163987 9876493.1 4840268.1 0 3461851.1 3481412.4 4136194 3681344.6 1263264.3 9169445 5952649.9 5761035.1 5136797.4 4971640.2 4443465.9 4309650 3931436.2 3718285.9 8244596.1 999533.2 8592075.8 6898190.2 1457220 5919535 3799231.9 2761833.8 3368070 3926213.4 2286206 3148967.2 1224068.1 8189601.3 5590121.6 13304816.1 3628961.6 1654765 3958874.9 1921142 2941822.9 4582339.9 4489091.8 1166666.8 2768427.8 2766119.1 3490394.1 3184355.5 3478579.1 4865971.4 11540825.8 1138278.3 7432185.3 3439420 2084626.3 2143335.6 2160889.2 7111418.5 4233501 6021795.2 11342841.8 5184301.3 1373113.2 3542274.3 5596799.4 6277023.5 4560871.4 4210704.3 4281937.5 4072859 3176088 6336157.6 8494387.6 7511527.4 4741390.9 2943083.5 11351843.5 0 5193079.5 5953459.1 7424981.8 2413222.9 3755588.4 5794862.3 11530562.4 0 1504577.2 7202777.2 6375167.6 5388236.6 3858337.6 3761671.6 7513520.4 3127436.1 364280.7 4027192.4 2624099.5 2313893.3 0 2726388.9 2254010.3 2788169.5 0 5348461 7703617.4 5343354.4 0 2686395.1 5388357.1 3927641.5 6119161.3 4310421.5 4147426.7 4915407 3930184 577.3746_183.2 C08886;C17074 Asparagoside A;(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside;Timosaponin A-I M-H;M-H Multiple NA;NA 577.3746 183.2 3;3 577.4241_225 444651.5 137252.6 354913.6 326898.2 376231.8 822370.6 404530.7 193718.1 1702962.5 4399784.9 1145984.3 413510.2 405846.8 101227.1 561538.3 709282.7 490119.1 906896.8 626850.8 3549129.9 6669404.5 1220779.2 0 328326.5 808843.7 635712.4 457480.1 329098.9 1255007 1035928.9 701873.1 538795.1 3889112.4 1477084.2 0 1088053.5 1017344.4 443237.6 0 1116243.8 0 898633.4 3711084.6 1449546.1 1156025.8 114898 1506164.7 171734.8 317468.6 281753.7 91048.5 0 462928 402971.5 839729.7 0 3480296.3 3152631.1 258553.3 2196942.3 489696.8 1208990.8 0 0 128005 3333073.7 0 0 2355880.3 3678729.1 801524.2 2826326.4 73546.8 2811902.3 209481.1 206560.8 0 0 1305329 2137407.9 439188.2 411814.3 1105502.8 0 0 0 247563.6 0 1064169 664099.5 0 43803.2 333181.6 336994.6 757084.2 520446.3 3355216.3 0 97446.3 0 0 634575.3 0 0 3816966.7 219415.4 1372009.3 456567.2 4220576.9 1737092.8 0 0 1917836.4 144121 3564004 0 2716106.3 309784.3 256224.8 953714 0 1576694.6 614521.3 0 1537118.1 1680707.4 753705.9 0 152509.7 0 0 2304647.3 0 380503.6 787063.2 0 160052.2 0 445778.6 1009046.4 0 0 0 0 408674.3 799591.7 0 0 0 0 0 0 0 0 2128584 0 0 0 45085.7 363234.6 0 0 122598.2 2717469.2 0 0 1414724.6 0 0 32721.8 622508.5 0 0 0 0 0 1945649.3 0 1265481.7 0 0 0 0 114535.8 1368843.6 0 0 0 0 838559.3 0 0 737035.2 1288439.7 0 0 0 0 0 0 0 0 0 1672000.8 0 0 426566.2 0 0 0 0 860002.6 0 0 0 0 3644613.1 0 0 0 366854.4 0 0 0 788942.1 0 0 0 530478.3 0 0 0 0 348177 0 0 0 0 0 368980.5 0 0 0 0 0 0 0 577.4241_225 - - - - - 577.4241 225 4 577.4829_295.1 2170351.1 750316.2 1149937.7 1123858 2248723.2 9404503.1 4421083.7 2750378.4 5479409.6 6938724.4 3925174.9 3665291.7 564513.8 795832.3 3435202.5 1876303.9 911329.2 2849474.2 3281070.6 1439142.2 2450471.7 2301218.7 3432141.3 1000640 1727434.1 1178550.7 1019533.8 2317034.3 3987080 2152450.9 985705 2772866.6 4525192.5 1391500 1469079.6 4160126.4 1922709.9 2717810.2 4943328.6 1146913.5 4607412.4 6539191.2 6846589.4 1026078.8 5182029.7 12739554.8 2189455.1 4984837.8 1484429.1 1480397.9 1514694 1482356.3 1626655.2 1788734 1580464.8 2434037.2 1658570.2 1298392.6 4152195.3 4923296.1 479305 4910252.4 2811896.5 1241451 98652.7 4361756 6941060.2 2509161.5 5302283.6 1600472.8 4379734.2 2736084.8 4033233.6 547562.9 1836817.2 1410116 1122181.6 5450740.2 8131000.7 3059181.2 4163487.2 2083518.9 1781051.7 1551335.4 3165769.6 6679284.3 3494993.6 902783.2 5927293.8 1122962.1 2723048.5 3828183.8 2052643.4 0 2481909.8 6595146.3 12574521 1339259.9 1540392.3 1451984.1 966503.5 1192296.2 1084023 3580353.9 3928807.3 1707337.7 1954472.9 628749.2 2829352.9 6518135.1 2166250 5433998.6 3400987.5 1618484.9 4115816 1172147.4 5871709.2 1939881 686847 6310463.5 919369.3 2328934.6 3984360.2 728566.6 5368557.6 360310.5 5395527.7 3979548.8 2953810.7 2996615.1 0 7608182.5 1981630.9 6251682.2 0 5717470.6 1160368.9 0 6682177.2 3535147.2 6199733.7 2404758.4 1225451 204987.2 8555411.5 947657.5 3479129.5 3499837.5 1723851.3 1436583.1 2364433.7 1845288 4046265.4 1140339.3 7432836.4 1981226.5 2290243.2 3356735.9 2598437.7 2295575.2 3875745.5 3196583.2 2256185.5 3203731.3 1300611.5 5205801.9 3075316.6 2099308 12809255 1582189.4 2520481.3 2106802.8 3184903.8 2366795.8 1788672.5 1115428.6 3169845.2 2035201.4 2032877.9 2954482.8 14520932.4 2544192.5 1974265.2 1633138.7 3456211.4 1855496.9 2413500.5 2419025.2 1339698 2370270.7 3070839.6 1619817.8 5599830 3360438.5 2678243.9 2576334.1 2564906.4 2289340 1635396.5 1317577.6 1376108.1 1498484.3 2903964.1 12085513.5 7135946.4 2652811.7 4109613.5 2717594.3 2694284.5 2381304.7 2324494.3 3011509.3 6625820.6 2557792.2 2743295.1 1789685.7 4415279.5 1994023.7 1017820.4 7442965.4 3340777.6 3636962.5 1303200.5 1491042.1 12556775.9 3577463.9 1528150.3 2159221.8 2046377.4 2276815.6 2394897.6 2560358.8 1165451.5 2039725 0 1773903.5 4412037.4 3894166.7 2725693.5 2640976.4 1302281.3 2914838.9 2070358.4 1481621.9 1360305.7 1201549.2 1354412.3 577.4829_295.1 - - - - - 577.4829 295.1 4 578.0908_204 1375481.6 1215067.1 1468479.6 1531430.2 727166.1 1620569.4 1528147.9 1553759 2107907.3 1629316.2 1743456 1143571.8 1047273.7 1662184.6 1022869.5 1123841.9 760435.7 906725.5 3155114.6 1182976.8 940195.8 2923063.1 1290070.8 1144807.9 1226866.5 1463686.6 1352422.7 3112977.6 2398146.7 1150971.9 764321.4 2110826.4 1421137.9 728364.1 2757944.8 1174468.4 1140195.1 1480075.8 1944452.1 1153505.5 1792068.7 1509323.5 1050711.4 1173869.7 1783034.7 1753569.9 1206255.4 1657628.2 1343528.4 1390349.4 1225083.4 1066526.7 1153719.6 1251197.7 2108461.4 1764995.5 1674968.9 1937668.9 755657.8 1079840.9 2233304.2 1815335.3 1727161.4 1975355.9 2236318.3 1002243.4 1819543 679183.4 676699.2 788150.4 1482788 1076180.4 1243546.5 1354148.5 1356687.2 1492635.7 949160.1 1525859.9 1458056.3 1091914.5 3171785.3 1106356.5 1537818.1 801617.4 2480916 1952387.2 2303727.2 1800810.2 1267071.4 668116.6 2141729.6 3131625.5 1670756.4 1336314.8 860837.9 1629376 1025965.6 1466515.4 1223138.9 1078997.7 833976.5 1268321.5 1211405.8 883863.2 1625551.7 1525425.6 1052153.1 1328152.4 1289122.7 1621874.7 1140213.9 3228199.3 1314296.8 2428279 1381459.6 1792349.8 1356740.5 1081102 1325157.8 1389084.8 1351375.3 1474978.2 1940385.7 1379109.7 1287144.3 1352344.9 3554684 1726613.6 1462452.4 1287764 1268570.5 1468236.2 1514036.1 3218266.7 1234115.7 1245243 797774.9 0 1316520.8 1512144.6 1341434.8 2383068.8 1405646.2 1464059.9 1514831.5 1220152.7 1440449 1521013.9 759355.2 1082259 1336421.1 1083731.1 1060578.7 986554.5 1896213.6 1355261.8 1349395.6 934753.1 668716.5 1377752.7 1328942.8 1575276.7 796476 898000.2 1904834.9 3249568.2 938575.3 885649 2524642.1 1543439.1 886417.5 2517656.4 1384622.6 1236725.1 1003496.5 2237461.5 987102.4 1338160.2 1264693.1 1485890.7 2504656 1782713.1 965132.8 2085005.7 874885.8 1574184.3 2624660.4 2499204.1 1171286.1 1408218.2 1570040.9 1289788.5 1598175.3 1088568.4 2069880.2 1505042.3 2047865.5 1719551.8 0 1086564.4 1601530.2 1562754.3 1921390.3 1290559.7 1921183.5 2214551.8 1187061.8 1076392.9 2073608.1 759588.5 2012406.1 2921700.1 3211837.3 1587374.8 986885.6 1288597.9 1660408.7 1564774.6 1260779.7 1880236.1 1760106.6 1001848.3 0 1153319.9 971010.1 1995227.8 1385845.3 836034.6 533902.9 1481207.9 1404086.6 1717254.4 1518199.7 446768 0 1166207.8 2403900.1 2306468.7 851673.2 640094.4 1688361.9 1374349 1553515.5 1276106.2 1249501.1 1216339.5 1564577 578.0908_204 - - - - - 578.0908 204 4 578.2825_78.2 0 11981304 61554559.2 77690387.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83243321.1 74745205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71845110.4 71741904.4 15929508.8 14204945.8 68996966.5 85284044.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70675881.9 73442785.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73314590.4 58287649 11931166 16801925.4 66102443 64670228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59943018.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84408758 83533440.5 17060711.8 16755853.3 57290149.6 57786561.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59798766.1 58799739.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94649065.5 98520862.4 15870331.6 14638689 81288030.9 71391310.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79147651.9 75940483.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59083355.4 55424726.6 13883497.3 0 578.2825_78.2 C20564 Fumitremorgin A M-H Unique NA 578.2825 78.2 2 578.3068_194.6 2807305.3 0 3630201.7 3240017.1 1529770.3 1788251.6 1368205.2 2080366.1 1779698.3 1950551.1 3314077.4 1877914.2 0 2698031.6 0 1937526.5 1883438.5 2167519.8 0 1877026.4 1488339.2 1708308.8 1150325.4 1938683.4 1960800.1 3266312.5 3961893 3087346.6 1180962.4 2768237.6 959900.2 1896983.2 2123350.9 0 2427403.6 2251222.6 1349121.6 1907811.3 1309376.6 0 1304455 2439200.9 0 1772373.1 0 1897600.9 2025653 995008.6 2500652.9 3003323.3 0 2484650.1 2390825.6 2604086.6 3429134.5 822751.7 1827421 2529777.7 0 2202217.4 2693689.6 1248848.2 969680.3 2968658.6 2557555.3 2677074.8 1930979.7 584672.7 1200688.8 1440545.3 1588281.7 1933828.6 932980.3 1541000.3 2336913.7 2894423.8 1831156.8 0 2416020.1 1924353.4 1887133.5 1497527 1768921.1 1097283.3 2103400.8 2476623.3 1334654.2 3063864.4 3238718.3 1508019.5 2999487.9 2902982.9 2704021.7 2454334.8 0 983360 2524438.5 2879015.1 2862719.4 2495638 2295081.9 2455926.7 2546852.3 1960448.2 1167470.1 332055.9 1305517.6 0 0 2407545.8 1515300 2201138 0 0 1173042.6 1960085.3 2769261.5 0 0 1543745.1 1500553.5 2665868.3 1833701.3 0 2654231.6 0 2543283.5 0 475294.6 2709240.3 0 2138978.3 3187300.7 3658454 991213.6 2124526.8 0 0 0 0 2424225.9 2825489.6 2836560.8 2390007.4 0 2256460 2898279.6 2971184.1 0 1893143.8 2903391.3 1715339.1 0 2287810.6 0 0 1223599 0 1467542.8 2623856.2 0 0 1677632.3 0 3915180.6 4978333.1 0 0 1540279.7 2321590.5 0 0 0 2220113.6 2078426.1 1416030.4 1562429.7 2468972 2528865.2 2224050 0 2033080.1 1354585.1 2320843.4 0 0 2539850.2 0 2373823.9 2072883.2 1370830 0 1646035.3 1263436.2 0 2147614.9 3091641.8 0 1887227.5 1782581.6 3136789.2 2795879.2 2571603.6 0 0 3006683.8 1283569.5 1739355.7 1855178.2 1298756.9 0 0 0 1232747.9 1437913.8 1776272.5 2058089.9 2194488.2 1274603.9 2160443.8 0 1477500.3 3351443.6 3093433.5 0 2287776.6 0 916302.2 0 0 1734649.5 0 0 0 0 1528882.5 0 3343877.8 1585204 0 2952163 0 2226347 2558904.6 2238211.2 0 3362460.4 578.3068_194.6 - - - - - 578.3068 194.6 4 578.3371_202.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825319.2 0 0 0 0 0 0 0 0 0 0 0 1621964.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1995824.8 0 0 0 0 0 1348425.9 354736.1 0 2094701.4 0 0 3050689.8 0 0 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41285306.1 579.3502_203.7 C08893;C08916 Convallasaponin A;Tokoronin M-H;M-H Multiple NA;NA 579.3502 203.7 3;3 579.4404_231.8 0 0 0 0 439033.2 0 0 0 0 346881.2 0 0 0 0 0 0 0 0 0 2303907.9 3532761.1 0 0 0 0 488889.7 441771.5 0 0 1113580.2 0 0 3328713.2 0 0 1998326.5 2565389.8 0 0 1132319.6 0 0 5081623.4 698136.9 1270479.7 0 2159237.1 0 1829265.4 827197 1458784.7 216803.8 2579056.9 2490625.1 234057.6 0 1616302.5 2811970.8 405103.9 2395915 1433904.3 1866566.7 0 0 0 2766054.6 0 312884.8 1967368.6 4605196.7 757011.3 1230003.8 0 2518100.7 3128593.3 3474650.1 0 0 765607.2 2279045.9 284969.1 706192.1 1847516.3 0 0 0 2300875.2 0 552980.3 0 0 460777.1 409774.3 430798.2 836841.7 610219.4 4964067.7 3065042 3038789 1091689.8 764974.2 2131772.1 2973095.7 0 3572436.8 1074415.2 1210612.1 1182545.5 3810537.2 4012489.5 0 1235539 1842243.4 0 5237203.4 0 3714732 1409313.4 2411329.3 381126.2 0 1851075.8 1618036.1 1741625.1 2822142.2 1063239.2 0 0 456722.3 1135992.3 0 4428787.1 3750013.8 1472459.8 0 0 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797973.5 639572.6 582602.7 423474 821031.9 858629.4 1433785.5 461442 2260140.3 1371359.7 686158 1477259.2 809503.4 2109462.8 372050.4 1661293 633695.9 1803977.4 353578.1 278185.8 984321.7 0 2152941.4 2140363.4 456738.3 1190399.2 548009 676661.4 0 613098.7 1721144.7 1798946.3 2416612.1 1295750.1 1265621.8 291870.4 566223.9 292096.3 998823.2 0 1954801 279217.8 999627.5 544621 1603860.2 456062.4 1325867.2 1514976.4 2650476.4 363730.4 0 166601.1 569991.6 0 1617033.9 484874.4 1569289.9 598974.4 0 0 0 0 815269.3 484273.6 1519632.3 840960.4 3700401.9 0 0 1700858.4 692849.9 984165.2 0 1086619.7 593629.7 0 0 3177138 2355687.8 542966.6 696114.8 1339071.3 442987.3 0 0 1348921.3 710438.8 867781.1 793507.9 0 620589.2 789918 427792.6 477243.2 1486844 0 656329.5 2005170.3 0 653128.2 478780.4 649149.1 0 569329.5 801791.3 132799.6 2837743.2 479307.5 1419223.5 767096.3 614035.7 2891159.5 427290.8 512643.6 702505.8 2101162.6 1203531.5 2493075.4 1518576.5 1252984.7 859312.4 638518 1392399.3 212636.9 616788.1 1000438.1 846263.8 681428.1 3219101.7 547467.9 0 707458.9 1191980.5 0 725936.6 1021707.7 0 669846.4 667517.4 366523.3 136500.8 821256 0 461111.6 1457547.7 1216289.3 1622619.3 519795.6 1431330.7 1446684.3 568845.1 2069762.6 588424.2 758439.7 447928.1 1048876.9 0 233552.7 917776.1 391226.1 720281.6 0 801821.3 1092635.8 0 1257257.6 1107051.6 0 0 989433.3 434327.4 0 596587.7 1434274.1 584000.9 838488.7 738941.5 799736.8 0 669895.5 1573794.8 0 1229713.3 0 1471231.6 0 0 377215.2 0 898427.2 0 588914.1 0 523478.5 0 3481855.8 0 0 3124681 579.4624_224.9 C08488 Giganin M-H Unique NA 579.4624 224.9 3 579.6033_203.4 0 163285.6 291047.5 222456.2 0 327654.1 303823.1 325747.5 323405.1 307008 432652.9 236210.3 0 338327.6 0 0 0 0 689805.4 0 0 581040.6 307618.3 210185.5 296442.6 290365.7 302541.3 536822.6 602375.4 226820.9 0 430517.1 279643 0 0 0 162843.9 183833.5 363307.5 275620.8 402257.1 297350.8 0 0 346669.3 401570.5 159386.9 337270.1 203086.8 290804.6 160788.4 170672.4 257218.5 248194.9 530206 401461.9 381306.3 419633.5 0 193593.7 407861.1 289657.6 354864.9 400304.1 444470 0 378592 0 0 0 276411.2 0 183266.7 306359.4 251485.2 218939.4 150333.6 252587.9 213133.1 0 714951.7 0 251667.9 0 430640.1 382234.3 467442.3 262323.1 242835.5 0 375707.9 722554.8 266719.6 0 0 338068.3 0 273248.3 275133.2 207942.8 271764.5 282654.8 288967.9 0 277184.3 303278.5 182500.7 0 314653.1 315664.4 0 671907.3 0 479183.9 348930 406700.6 0 288491 0 257442.2 182871.3 0 446672 349157.1 0 0 304536.3 374720.3 269996.1 217512.8 271478.4 238213.2 312383.9 746291.2 0 314315.1 0 0 0 0 0 0 0 0 0 0 0 0 146533.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207573.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380127.2 273741.2 0 260663 219956.5 0 386473.4 268524.9 0 0 240594.7 0 0 0 0 0 0 377830.6 498463.9 0 0 0 0 0 0 0 0 0 579.6033_203.4 - - - - - 579.6033 203.4 4 579.7585_24.3 5296986.4 206943.8 487392.1 3679010.2 528930.1 2510321.8 3706746.9 2150445.7 1934471 1391190.9 2935308.3 1443207.8 2863398.1 1223379.6 382121.5 1800179.9 1741797.4 1978088 1346163.5 965441.1 625421.8 2826894.6 1160315.8 3906516.6 157080.8 0 0 2460210.6 831749.9 777958.1 3462545.3 1317476.7 976823.2 1653053.5 1084167 1107390.1 1528064.3 1891194.9 48415.3 1777511.6 1133323 1885055.8 82333.8 345314 355719.7 720067.4 2089601.4 4978318.7 30221.8 0 0 0 0 0 2325689 1125401 2184420 2381527.3 3846569.2 1699793 1364216.2 470575.6 1114044.9 0 394259.5 1933007.7 895895.2 7970078.3 432557.7 1548590.7 497592.1 2602368.7 1821424.3 2176637.2 0 0 1509883.7 1783251 1350865.6 1174721 620975.3 569374.6 3852427.4 1649971.9 639181.4 1398926.2 1240861.9 2147333.5 1331483.8 442282.8 1358588.5 1645159.3 0 715706.6 1803006.8 2368392.8 1703080.7 0 1119410.8 0 0 0 0 1574871.1 3901153.5 1312579.9 914714.3 1485043.4 5122726.4 2154275.5 1495300.2 2514139.4 5317570.8 2206952.9 888325.6 140975.6 394041.7 403639 1732892 1005988.5 3242546.8 1335259.9 958247.7 0 1769017.6 491642.5 1084765.9 1322484.2 539179.1 2881731 2519713.1 941684.1 1850581.7 1925123.5 3157483.9 2063403.3 1760844.3 0 458557.5 1900753.7 20545.9 2036466.8 0 1667086.6 2866006.5 0 392890.2 0 0 0 1539224.1 1736308.1 2955704.6 2424658 1298317.4 793975.4 716926.4 3379624.6 1070721.9 3118629.3 462376.4 419399.9 773621 850610.7 891204.6 1497002 1716660 1395320.2 685113.9 633672.8 1642296.6 827042.6 2936662.5 1214994.5 0 913602.6 778566.3 1387636.8 734063.7 1602026.2 2155127.6 651860.7 3486018.1 1376810.3 4208193.7 4987462 2930166.3 2651790.5 1048501.2 746564.7 4747057.2 1202196.7 624661.1 767162.8 653995.9 506842.5 0 0 0 0 0 400752.6 998310.2 790854.5 1859447.1 2049360.8 1471252.6 1692669.3 747519.3 923304.8 3699439.8 1161820.1 1102782.4 1187333.2 1301505.5 1963183.2 2335167.4 2404326 912364.4 804922.7 912403.9 1719083.6 0 0 3490250.1 748910.4 792529.4 1617415.6 1669394.4 741210.9 685389.7 1022258 4155116 1765551.5 0 922518.1 781347.8 6658480.9 2782791.1 784714.1 780252.1 1139462.1 1219194.2 1139486 809894.8 942556 4712366.5 579.7585_24.3 - - - - - 579.7585 24.3 4 580.1062_219.8 610591.5 883985.7 1135970 466321 158561.3 326325.4 178761.6 725870.7 646467.4 734601.9 320800.8 367019.6 133379.7 483591.6 168957.5 442879.9 290355.6 457976.2 1142520.5 430394.4 243502.9 919463.7 548710.1 396614.2 664676.1 794952.7 849353.4 892417.9 784293.3 272829.2 0 67498.4 0 62339.6 367301.2 226702.4 431583.7 231971.2 547230.5 493653.8 474874.6 482138.2 376657.2 299207.4 709077.2 510902.8 461501.7 604807.5 437591.3 883776.4 693006 631426.3 1105873.8 443628.9 579452.6 775709 500535.6 524943.5 216337.7 389367 1054037.2 211195.7 473123.1 212463.8 275823.3 190442.1 626031.1 209352.1 198746.3 110818.1 366117.5 230994.3 519469 460881 1124640.1 969933.1 325992.5 280710.2 520149.1 282753.5 1148893.2 295304 569923.8 87609.6 447485.8 578882 615698.6 509801.5 623881.5 0 572157.1 1073300.7 327823 546047.4 0 517151.2 294542.6 627419.7 285907.1 608258.1 460336.7 997185.5 436735.9 202539.7 471745.4 396228.9 313347.9 301168.3 260461.1 647669.6 129184.1 729644.3 265738.8 595684.5 286613.2 739908.2 279818.1 275946.8 566742.5 294820.7 808360.3 200365.8 556115.8 654348.9 345685.1 313994.3 851267.8 550458.2 255835.7 389032.2 546134.9 239635.9 165326.9 1377915.6 401623.1 676553.4 1468798.3 0 0 105910.6 118407.1 676942.7 470297.1 303234.1 336459.7 192203.6 537991.6 728372.9 620144.9 751001.7 648261.4 788061.2 302260.8 202149.9 0 292717.8 443652.1 376612.6 0 384438.6 723099.3 137849.2 163568.1 0 371428.4 1033847.3 1666770.9 133036.6 541052.1 437495.7 84683.2 502673.2 542583.4 821266 581890.4 548628.2 426011.7 698358.3 357539.3 328498.9 627334.1 283556.6 49000.1 824589.8 438332.5 188824.3 842445.4 557427.8 544001.1 0 187146.6 106969.4 264529.4 0 305033.9 433591.3 478254.2 694607.7 377338.3 359210.7 413609.5 362644.1 363649.4 0 329164.6 498796.7 328512.3 889779.2 325414.9 0 425392.3 454553.5 322979.2 362021.8 298127.9 0 0 284206.3 1951126 0 870375.2 0 441652 498016.2 0 380497.2 352481.5 253575.8 0 443113.5 0 292113 401558.8 0 0 572518.5 375030.7 357003.5 0 0 477985.6 0 321861.5 0 0 598817.1 460731.5 580.1062_219.8 C11911;C11919;C18031;C18643;C20765 dTDP-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-D-glucose;dTDP-alpha-D-desosamine;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucose;dTDP-3-dimethylamino-346-trideoxy-alpha-D-glucopyranose;dTDP-L-megosamine;dTDP-D-angolosamine;dTDP-beta-L-rhodosamine;dTDP-L-rhodosamine;dTDP-beta-L-evernosamine;dTDP-3-amino-236-trideoxy-3-C-methyl-4-O-methyl-beta-L-arabino-hexopyranose M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 580.1062 219.8 4;4;4;4;4 580.1142_217.4 170324.7 376689.6 440681.7 518952.1 223330 149224.5 125898.5 305252.4 135553.7 0 215130.2 647557.3 166519.3 156672.8 65292.7 0 0 0 497620.3 236568.5 171265.3 181700.9 539034.1 164005.2 93423.4 210863.1 290139.2 308239.7 251392.8 186147.4 86225.7 235034.2 127799.1 140908.3 355401.9 145008.5 0 278145.7 239077.3 0 222461.7 258685.9 891078.6 186252.1 357239.3 332341.3 0 116550 229794.3 143981.9 283223.8 281428.9 0 201053.9 353996.3 327832.8 326353.2 309898.1 0 172822.3 0 204799.1 247328.3 169935.6 394444.6 54960.2 248966.9 0 0 76038.9 166849.2 158210.5 152059.9 176965.7 196140.9 318788.5 56920.5 75692.1 156448.7 4451.4 617861.2 70714.1 441345.9 144856.1 401271.8 391854.4 427850.2 0 0 468443.3 208451.9 360982.9 25128.4 246210.4 739634 302199.2 0 390419.9 257403.9 273885.9 183502.6 512631.2 214521.8 0 0 128557.4 0 130671.3 0 0 83513 166383.8 0 0 0 0 0 0 467572.4 0 171577.4 338973.8 737413.2 226176.4 0 0 201825.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423258 731800.3 0 0 0 209840.4 0 0 0 0 0 0 0 0 186068.5 190796.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580.1142_217.4 - - - - - 580.1142 217.4 4 580.2282_146.5 0 286540 133057.3 0 1185748.3 0 1469210.2 0 1829166.8 1013644.1 0 957390.4 503022.8 1857867.8 4707272.6 0 661391.2 1330605.7 0 0 313545 896870.1 1198896.6 0 619663.5 148087.7 127924 0 1064486.3 155007.8 968601.5 349796.6 502207.7 0 2328275.1 0 0 617548.4 1128055.1 564910.2 1367124.4 1912499.4 3110452.7 262066.2 1080288.2 796973.4 118435.9 600262.3 135809.7 125450.3 692723.7 237593.5 0 0 542940.5 1126387.6 0 821558.4 1841716.8 0 581981.7 158570.1 1457881.1 688291.3 664394.2 973176 2360463.1 1020678.2 1878965.1 724421.5 0 402832.1 1775294.6 1576476.9 56716.4 13099.3 989661.6 1121352 468687.2 119034.4 0 0 0 0 2966422.9 3017601.4 2290801.4 385511.6 0 407942.4 457815.5 0 0 1583964.2 227786.3 341910.7 586089.2 0 65058.6 230178.2 157965.3 90005.2 0 1343754.5 149887.4 0 2280300.5 1267591 392552.3 0 4028693.5 478148.9 3150071.3 544997.7 0 1851804 815399.8 569307.1 1267371.3 394501.2 2530860.8 477466 280547.8 148187.6 554876.5 0 379547.7 353689.6 111815.1 625206.1 902000.1 1329186.1 1275176.2 382813.9 751660.9 1135057.3 2339523 0 690998.9 432087.1 943818.5 1434721.1 2646347.9 1589862.8 441091.4 489716.2 108760.4 95937.4 193646.9 112557.7 82448.3 0 0 1699027.3 118323.1 1299163.7 301064.5 1183667.6 0 970618.3 2884231.4 1083102.2 44006.8 693737.3 2124960.3 2390890.3 190250.2 284606.4 0 446841.7 277940.1 624622.8 2361373.4 87320.4 31310.5 2310901.6 0 990600.9 1555026.1 889466 249964.5 1690437.6 408192.6 4163936.2 789826.2 228473.8 771464.7 389564.9 1631874 1123550.2 922100.4 168227.1 887501.7 792492.7 507408.6 822427.5 0 0 131065.1 188826.4 62891.4 1528.8 926947.8 161316.7 1900818.4 2320288.3 857046.5 1095389.3 2194912.7 10644.4 0 111866.1 2011748.4 2814302 0 0 2261977.3 1822063.7 913670.1 2279476 377127.8 735930.1 60511.8 5655.2 320655.4 837423.8 370021.2 503378.1 500220.6 1400296.4 2182505.4 467052.9 714077.3 1069919.3 0 825562.1 1929896.4 330393.4 0 309590.4 1270818.9 2814834.7 989080.7 87403.4 48562.1 218371.2 1157397.7 580.2282_146.5 - - - - - 580.2282 146.5 4 580.2867_191.1 4748000 2405382.4 3292261 2218270.3 2928776.6 3494610.4 3121559.4 3564344.1 2579235.3 1932418.4 4599930.6 4236391.3 2067903.2 3356809 3627317.6 2742887.8 2728845.7 3911218.3 2837626.6 4719960.8 1096925.6 2333835.6 3651146.9 3555231.8 5314474.4 4065235.4 3216713.3 2589074.8 2889415.9 3515978.6 3273152 5501628.4 1470503 959705 4960044.5 1275919.4 2411565.2 5058735 5191326.6 5067104.1 1793196.6 3937580.7 3767766.4 3806802.3 2310522.8 3066473.5 3249853.9 5086639.1 2569697.4 2699868.8 4784999.7 2345093.9 3827710.9 3373706.5 3929094.9 7639804.3 4233726.9 3652507.9 2746396.8 3049607.7 4309756.2 3595371.5 5905274.9 4059542.5 5221021.3 3780868.6 4515678.9 1937781.6 2839957.2 2408914 4245725.7 3966295.5 2208328.8 0 3847548.9 4008037.3 3558676.4 1712028.1 3789781.8 2016869.9 2899557 2247129.8 2995249.4 2525105.3 2329271.5 3177348.9 2625509.6 3406125.2 3285628.9 1521755.9 6044234.3 2927646 3080280.6 1199756.5 2347669.5 2077944.3 2608767.3 3559492.8 3151677.8 3894089.5 3635705.9 4008560.8 4117548.5 3087276 2372437.7 2832700.5 4820645 3981566.2 1734191.4 3464117.2 2265989.6 3429380.9 3644648.8 1540517.5 1779532.6 2534394.2 3144446.6 3150872.1 3243938.1 1990510.6 4322471 3845051.3 2970169.8 4653060.3 1850655.7 5748636.1 3301306.9 1380820 2498553.8 3531397.4 4180257.6 1553045.4 4557029.6 4570446.7 3331152.6 2505176.7 4894506.3 794928.2 1767389.7 5228771.5 3891890.2 2957751.8 2358780 3348495.4 4282038.4 5261686.8 4562864.4 4506350 2932127.9 4374246.3 4365121.6 3463182.4 2792665.7 1428850.6 3837515.8 2764952.4 2718487.1 4124772.5 3118659.1 4914754.6 2873106.8 4280047.3 2424757.5 2393080.2 3173980.4 4210615.4 1143493.8 4718538.3 2421747.3 2597757.4 1881767.1 0 2756815.1 3455615.8 3267404.9 1439083.9 3200083.2 4300361.8 1745538.4 5375000.6 2564919.2 2508226.5 4153083 0 2560891.1 5262598.4 4588308.7 1283224.4 1858031.6 2809719.7 4312238.9 2979580.2 1955540.5 3823783.9 3667361.8 5636263.1 4772199.1 5242857.8 3302724.5 3694571.2 3894972.7 4107045.8 3174881.5 3264711.5 3163160.2 3173214.4 2883554.9 3474564.6 3391903.6 1945171.4 3617645 4443952.4 2836240.1 4647317.1 6307206.6 2160892.9 4271896.8 0 2917224.8 2913257.5 2633007.1 2624950.4 4452070.1 2596715.2 2253978.1 4724437.5 1650030.4 5635342.3 3328719.3 1853789 1455692.1 2155775.7 2741369 5735636.8 0 1853579.8 2772082.3 3734172.8 1831119.5 3048890.6 5725310.2 2859700.4 1503288 4110589.8 2690353.2 3583886.4 3766941.3 580.2867_191.1 C02856 N3-Acetylapramycin M-H Unique NA 580.2867 191.1 2 580.2989_199.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1678682.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2236767.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364703 0 687355.5 382589 0 0 0 0 0 498396.5 1014876.2 0 0 0 0 0 0 0 0 0 0 1315722.9 0 0 0 0 0 0 0 2059726.2 0 0 0 0 612239 0 1140124 0 0 0 663007.9 2386357.2 0 0 0 0 0 0 0 1359841 0 0 0 1671413.6 559636.1 0 0 1051380.1 0 0 0 0 1398730.8 1659347.3 0 0 0 0 0 0 0 1218863.1 0 1328362.7 896215.7 3385178.1 1465312.1 0 0 0 0 0 2223084.6 0 0 0 702244.6 0 2631023.8 1601605 702158.7 0 622447.6 0 1739733 0 0 0 0 546272.6 0 0 0 0 0 1641893.8 0 0 681075.3 0 2586551.8 1496711.7 0 0 1178075.6 1453601.6 0 0 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20599836.9 19334875.1 18722015.7 16191171.4 13707681 5680729.3 4599777.2 3173410.3 17526276.9 580.6477_22.3 - - - - - 580.6477 22.3 4 580.7298_25 0 668215.3 790146.9 689673.6 0 0 0 0 0 379779.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 710748.2 672542.2 744208.2 0 0 0 0 0 0 0 3788098.3 0 0 0 0 0 0 0 0 0 0 0 0 718845.2 1000257.5 592890 696974.6 569302.8 523374.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722954.6 687837.5 0 0 0 0 0 0 0 0 0 0 0 0 0 1189806.2 0 0 340881.4 3114198.3 0 0 0 759423 716757.8 663128.2 600840.7 467173.7 483975.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 849437.9 1493538.4 0 0 748924.6 0 0 0 0 0 0 0 1662340.3 0 0 0 0 0 0 0 3183211 0 0 0 0 1357942.3 0 499627.2 639420.1 431224.5 907180.8 953899 1278926.6 0 0 0 0 0 0 0 0 0 0 0 0 519473.4 0 0 0 0 0 0 0 0 931185.3 1150813.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 780779.7 1121704.4 997885.7 670217.4 715573.9 639334.5 1238042.7 0 0 0 0 0 0 0 0 0 428245.8 0 0 0 0 0 0 0 0 0 511201.6 619262 1912424.6 0 0 0 0 0 0 300171.4 0 0 0 0 0 0 782007.8 0 0 0 0 691758 725832.3 890612.6 3939321.9 580.7298_25 - - - - - 580.7298 25 4 580.821_135.1 366240 66641.9 0 0 101057.5 181222.5 284366.1 243548.4 346526.8 220606.3 124011.1 178651 214899.3 212932.6 318105.2 362119.7 151360.5 234085.4 329437.3 368314.3 222285.8 233821.8 268163.6 355077.7 194176.3 0 0 202725.7 256044.9 170989.1 446526.6 390187.1 194600.2 378002.2 260492.4 305499.3 202746.3 265794.5 169147.9 357023.4 392257.1 207988.2 396978.1 579138.2 91814.8 277552.5 221453.6 630552 97360.1 82728.7 51163.2 34896.2 0 0 267514.5 311259.8 119223.9 178114.5 192249.9 425741.3 327689.8 40615 256737.6 163995.2 292489 273474.5 257059.6 252517.6 374923 184936.5 150784.1 140585.1 260794.6 191026.4 0 0 161561.9 192569 264800.1 232271.4 385393.9 292024 240592.7 211180.2 277134.1 361466.2 379898.9 467258.2 298395.5 400377.1 458647 450170 352582.1 360128.4 352390.9 419699.1 398382.7 28589.8 0 32785 76974.7 56399.4 49880.3 245922 203697.1 236697.2 182049.7 240746.7 225279.2 153931.3 364561.5 93303.7 103442.8 377261.3 364049.7 279367.8 208902.9 299983.2 346582.3 255244.5 210522.3 311166.5 572133.1 118104.6 336435.8 429326.4 262845.8 308173.8 349299.2 382490 440961.3 257166.7 337429.2 225000.2 267135.4 314560.4 412443.4 305670.2 246665 185206 253212.1 382996.7 194228.9 290959.7 369789.6 181032.5 65900.7 64243.8 57368.7 18484.8 26672.8 53385.9 251258.7 288199.3 89787.8 200430.4 564235.8 210805.1 228730.3 403791.2 295172.9 287981.7 368160 422258.5 327187.7 573215.1 367365.3 235976.7 180322.8 323949.2 184477.2 387627.9 449958.5 81018.7 98145.2 320728.8 367335 274861.5 499977 210126.9 309480.5 351375.3 302844.3 256906.6 152790.4 184788.6 263890.2 379141 353786.4 283335.5 411563.8 300334.7 262458.5 152382.7 321373.3 190126.3 37749.6 141582.4 66043.2 83666.5 93420.8 85898.3 320264.9 483036.8 384953.2 430933.8 263542.7 410521.5 209091.9 246200.4 277685.5 176892.3 142787.7 322900.9 205804.9 361181.5 457034.5 339706.3 283804.2 218627.3 224336 185963.5 72558.7 70800.1 211292.9 214207.2 179367.9 319399.8 174545.9 158230.8 240243.4 266739.4 188289 250627.1 737637.1 250558.9 299148.6 239845.8 242023.3 522566.4 261136.9 367657 435334.2 133728.9 104131.8 137821.7 413020 580.821_135.1 - - - - - 580.821 135.1 4 580.866_25.3 1044360.1 0 1095679.2 912304.3 3184687.1 3857564.8 6038710.3 3803677.9 3937318.4 3821597.7 2599118.2 4582067.9 3327103.9 4456969.8 3674562.4 3437804.5 4265835.5 2570297.3 2962516.3 3461784 4085679.7 4507398.7 3450277 3871945 4873474.9 681967.5 1205726.6 2391517.5 4720303.5 3726768.8 3611076.9 3804047 3769550.4 4200879.2 2022610.4 4284365.7 3633599.2 3678650.6 3527929.9 3829807.1 4803710.9 4454192.7 5074130.8 5557271.7 3540116.8 3972445.5 4599297.4 5138204.8 1743557.9 1585303.9 0 4059717.8 1628435.4 1517455.6 5251941.6 2651331.2 4600567.4 4569800.2 4514019.8 2869320 4132724.2 1287166.5 3693833.6 2795575.7 4164826.4 3801706.9 3885911.2 3822748.5 4313316.3 2620174.9 2494477.7 2299505.4 4954506.2 3552039.3 564253.6 1071265.7 4369455.5 4609135.6 4306894.5 4405131.8 4402110.2 4529920 3684889.7 4724488.6 4876336.8 5003270.7 3769129.8 4835561.8 2945492.1 3121430 4178044.9 4269805.4 2724513.4 3585587.7 5168476.3 4229538 3600842.2 1378601.7 1821648.2 1399627.3 1208419.3 973696.6 4438062.7 4335531.9 5463987.5 4705600.8 4074657.8 3841651.8 4781626.4 3051815.7 4070747.9 3449400.6 6524481.7 3349462.1 3788900.9 4584250.5 4779998 3558044.7 5215370.2 3820079.8 4107476.2 4545769.3 3788940.7 1975552.3 4068304.4 4485336.4 1541917 4167953.4 4016579.4 3934784.4 4563512.9 3635597.8 3396081.1 3460217.2 3770888.4 3362096.1 4318787.5 504176.1 4436386.1 3722709.8 3789457.1 3798135.1 3207762.8 4145983.7 3466770.6 2544886.7 1026334.9 2045099 0 2446306.5 1622454.5 1431359.7 3080173.1 6258063.2 695821.8 4385781.3 5582735.6 4317685.5 3584710.6 5479098.9 4521015.8 4134629.7 4380459.3 4066162.9 2945784.6 2714005.9 3746441.2 5454950 4042859.3 4893874.9 4251113.6 4282375.7 4651572.4 1688681.8 1833198 3531605.1 3051425.2 3744705.1 3192290.4 3787589.8 2932852.9 3416621.6 4678890.9 3084456.4 3868692.2 3301722.4 3085804.7 3019769.2 3411819.1 4189825.4 4499507.9 4538694.9 3652576.7 3517757.5 3672217.1 3927559.3 1328045.4 222179 0 0 2254768.7 1420931.9 4024733.3 2986432.1 3067808.5 3005244.8 1751206.7 3968470.5 4866495.8 4196946.6 7689176.9 3316228.5 3980695.2 3631780.4 4009126.1 3954926.8 4286040.6 3382140.2 4601681.5 3367802.2 4221708.5 3283664.2 878583.9 1077907.3 2806421.1 3769342.4 3035913.9 3517049 4658032.3 3416393.6 4214333.3 2237902 4988170 4498987.6 1960983.7 4951342.5 4435536.2 3620519.2 4284955.1 3924228.9 4189123.5 4187713.4 4300364.3 1616805.1 1378869 0 3906843.2 580.866_25.3 C19460 Methyl selenac;Tetrakis(dimethyldithiocarbamato)-selenium M+Na-2H Unique NA 580.866 25.3 4 580.9927_154.5 78510.9 53386 27019.3 5983.6 88898.3 39659.8 43660.1 68058.1 47940.6 141038.3 65026.5 75744.6 43242.1 43078.9 191313.5 79545.9 55301.5 41546.5 46999 60067.1 21320.7 40680.8 72595.1 78107.8 35245.9 72545.4 21321.6 57590.5 42161.8 49069.8 40299.9 52022 10766.7 0 62488.8 26000.4 139683.1 0 9351.3 24042.2 0 7489.9 30680.1 9501.8 12854.1 17141.5 25878.7 0 0 63660.3 8254.3 0 56679.7 47121.6 62128.4 30069.9 0 27674.1 27707.2 0 25508.8 0 19983.1 0 60352.9 67716.8 31732.5 140560 23375.7 53674.9 34944.4 0 77218.1 28015.8 11576.9 172948.1 32955.9 28592.6 65544.4 52382.5 60120.4 30435.5 110130.2 43368.1 38560.6 39118.6 35182.8 39382.1 36237.2 52934.6 55243.4 25270.8 0 0 23059.4 26535.2 0 0 0 0 2886.2 0 95158.4 6334 116232.5 0 701.4 0 0 100486 0 0 0 0 0 0 0 6087.3 0 0 0 0 125494.4 0 0 26552.4 0 0 3994.2 0 130910 0 0 0 0 0 55086.4 0 38 0 0 7391.6 0 0 0 0 0 0 0 0 0 0 28635.8 0 32416.3 0 29435.8 26368.1 0 28012 0 0 0 0 0 29313.1 0 0 25878.7 27087.2 31238.1 0 0 0 0 123421.1 0 0 0 0 0 0 31064.9 0 0 0 284856.7 0 45836 0 0 0 0 0 0 30357.6 27933.5 0 0 0 0 71585.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580.9927_154.5 - - - - - 580.9927 154.5 4 581.1405_257.6 0 0 0 0 0 0 456986.9 0 0 0 0 0 0 548246.3 387645.1 0 0 2620253.4 0 0 0 0 200645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681249.8 0 0 225229.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207540.8 0 0 246607.5 914946 54768.9 108396.2 0 225322.5 0 412428.8 439504.2 641770.4 1693347.9 441737.3 866948.3 387340.8 608904.8 237943.8 370036 417020.9 638260.7 0 2752759.1 130507.8 135302.4 370541.6 419617 296455.6 187021.6 455181.1 0 181441 121948.5 117082.4 0 0 275681.3 0 169082.5 0 0 350246.8 418190.7 3085391.9 142328.3 362094.5 679511.1 519514.4 354906.4 148145.1 1864008.8 0 1460023.1 2142294.1 96899.6 885689.9 448059.3 137560.3 1777044.8 139053.6 310317.7 230967.6 225908.8 494667.5 214959.3 98137.3 0 231500.1 589889.4 385581.8 493772.2 1262857.5 0 0 139560.3 81639.1 0 0 78960.3 65655.2 0 55132.6 1335250.2 1834022.6 0 0 329106.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1814036.2 0 0 0 0 0 0 0 0 0 0 0 0 397818.7 22436.2 0 0 0 0 0 23107.9 0 0 1078299 0 0 0 0 0 641807 0 0 0 0 595634.9 0 0 0 0 0 0 0 0 0 794311.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75634.7 0 0 0 0 0 0 0 0 0 0 0 0 581.1405_257.6 C04194;C08531 Flavonol 3-O-alpha-L-rhamnosyl-(1-6)-beta-D-glucoside;Flavonol 3-O-rutinoside;Lycoricidine M+Cl;2M-H Multiple NA;NA 581.1405 257.6 4;4 581.2301_126.9 80130.5 48870.8 0 0 30141.5 15219.1 27359.1 109970.5 41913.2 0 0 75715.8 3723.2 0 205377.1 19962.5 0 20829.5 90049.7 0 0 15180.8 97244.5 228543.9 0 0 0 1973.7 2722.1 0 226819.7 146031 0 0 0 0 126156.2 14457.2 75440.2 0 32415.4 7781 71334.4 187223.2 21390.3 73787.3 0 133812.9 65763.6 0 0 0 0 0 165363.5 0 26042.5 36308.8 41370.8 63999.8 40276.6 157059.9 0 24796.5 36584 0 72738.7 48549.7 50556.6 5932.7 396736.1 0 37571 32589.6 0 0 89696.4 0 18019.4 0 0 54304.4 0 156913.8 55946.4 35481.3 37275.8 85504.1 127497.8 0 139568.5 0 30498.6 27982.7 17461.9 0 17783 0 0 21904 38040.8 0 0 77597.4 8621.2 80111.5 136193.5 20374.6 0 110198.3 147983.4 153683 0 23969 9905.8 89302.4 0 27594.2 21136.7 62526.9 108828 29913.6 0 0 0 0 32245.7 33332.9 135933.8 58104 15918.2 64660.6 19641.9 356026 81362.2 26589.8 275259 0 27366.4 0 0 29714.2 120883 14859 2975.9 27015.3 0 0 17299.6 0 0 0 113285.9 44316.6 91307.7 113283.9 91532.7 58401.4 21469.9 28972 72067 56561.5 0 17347.5 88690.2 48597.3 0 60713.1 65541.9 57439.5 136355.1 7898.4 41311.1 0 0 75328 0 43646.2 0 21886.2 40633.3 92054.6 0 94382 71157.9 34877.4 0 215429.1 21798 45181.8 47455.8 147677.3 426334.3 17890.7 0 30095.2 0 17200.8 65111.7 22491.7 26323.4 12312.7 20482.6 81038 7321 16726.4 164978.2 48784.9 47514.4 91334.8 36002.6 0 414458.3 103136.7 54331.8 35035.5 31018.2 101705.9 0 114791.8 35167.7 91205 0 0 15524.4 232332.8 21845.1 59593.8 24308.6 35121.6 62919 0 51034.1 65349.3 0 44206.4 0 211616.5 81017.2 0 65340.3 44324.3 0 22888.3 0 33594.9 54118.1 581.2301_126.9 C13721 Cyanotriphenylborate 2M-H Unique NA 581.2301 126.9 4 581.2403_91.7 2721160.6 3481820 4775250.3 4308113.5 7943073.4 3388155.8 6636281.9 3385155.1 5310074.2 9298482.8 2749581.2 8856331 7866359.5 8255682.6 9065913.7 1134339.6 5954166 14674280.7 7224929.1 3357580.3 6858979.2 6145516.1 5639335.2 3580168.1 3570537.5 4021220.4 4933072.4 3114759.1 7559527.6 3043211 6081461.2 2787491.4 3888179.5 8026417.8 14197994.7 4018731.9 2375324 3470971.5 3088410.6 9642531.5 5047565.2 8841406.3 17578011.2 146087.7 6659334 3772017.5 1088465.9 2099557.4 3867113.2 4130990.9 3342333.8 6684493.4 9551784.6 7159771.2 7202944.3 6611848 7057247.8 5941240.7 9470518.4 2001523.7 4528436.8 4131510.4 6753853 5641319.7 5385765.5 6009303.2 10650327.5 2984847.4 9451360.9 3432211.3 3090512.1 212217.2 5300566.9 4871567.5 8090817.8 7012805.9 4988435.3 7073911.4 7451156 1911494.8 7218956.8 2335259.5 3081764.5 989336.5 11508215.1 8272549.3 10267616.7 2658073.7 0 636267.7 1637098.5 6131047.2 1498761.6 5522816 0 7310685.9 7765622.6 7938648.8 6050203.8 5395473.9 3401410 4301294.2 4008589.4 5904221.8 3550151 3119118.7 10078935.7 5720337.8 2920324.6 5333892.9 15077015.6 3439642.4 18060235.6 3488059.1 4747976.6 6600034.4 8050635 5311428.7 4002806.6 2803705.8 15516493.8 5283970 3137719.1 4112699.1 5067548.8 6027058.8 3835203.6 2379951.3 2374913.6 4034801.1 3485633 9757662.4 5015667.7 3781922.9 3531604.1 9199215.2 8950488 0 3152697.5 2368135 3726409.4 8033802.7 11734394.3 3821301.7 3880813.3 6054785.5 4821062.2 4882106.7 3840386.7 3805138.9 5904511 4257967.1 4097741.7 6942504.5 5096635 4347033 2679960.7 4365063.2 1862087.1 4827199.3 11877916.2 6375949.2 1905522.8 3483086.4 12658639 11259830.7 3591853.2 3793036 4128407.2 2593221.4 3065790.5 2518411.6 9752768.7 4453941.3 4552264.5 15448831.3 2959726.5 4170001.9 8365140.6 5320177.4 2743952 6638091.7 4141185.7 18432784.3 5127639.7 1887087.7 9103864.4 1629046.9 6216507 4182304 5461214.7 1977928.3 5910914.8 6756318.6 7852958 4766442.6 4523960.7 4628357.6 2839858.7 3850912.5 1090714.3 1705869.5 10435482.9 2172232.7 7580219.8 10963876.7 4506281.1 4142596.6 8170092.5 1311420.5 1436209.5 1638336.3 7999528.3 10343729.2 2816696.8 5495740.4 11103753.2 11060015.3 3462266.2 6535678 11400025.7 4310325.5 4067941.4 2296934.3 1755794.3 4820058.8 5375495.7 2402735.7 3853591.1 9946882.9 11319001.8 9036401.7 3616032 3907680 0 4873837 7005823 4364628.8 2334191.2 3267855.7 3950084.1 12136360.8 11391340.6 2386091.2 4479514.1 2722317.3 3606334.8 581.2403_91.7 C00500 Biliverdin;Biliverdin IX alpha M-H Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 581.2403 91.7 2 581.2899_191.2 845811.7 935385 947324.4 851555.4 569233.8 729670.9 892981.3 848881.2 619354.3 439027.6 1078165.6 1044578.4 736615.8 1459104.4 682050.1 449663.2 701865 1193684.2 633362.1 2333402.9 283475.3 632768.7 688599.3 1071081.7 1516825 1124128.6 1026062.8 664384.6 0 1049442.5 852445.9 1136155.2 783919 154907.3 1651521.4 618119.5 762996 1354602 1378965.4 902179.5 0 746116.1 839485 1097879.2 344258.3 1035122 1018681.8 1623411.8 1031494.3 1046864.1 1214273.8 1044700.1 756723.9 1041109.3 994027.2 2326991 472487.9 481117.6 808891.3 869228.3 1366082.3 1409740.4 2229194.5 612306.3 1640602.4 829210.2 700176.7 793734.9 879156.7 632488.3 1181620.7 649043.2 590235.3 0 972496.5 1115802.4 690181.9 658536.7 713275 623650.1 765066.3 622593.2 1243091.5 796045.9 809886.3 1198558.9 626744.3 515554.1 881979.4 489854.9 1507536.8 790087.5 1341496.5 382183.1 847254.9 923119.7 1027773 870548.7 1121174.1 1061410.4 1211219.9 1070189.8 1008244 750657 439805.2 254164.2 1664483.5 726236.3 767987.7 0 795744.4 958377.8 888749.3 332986.9 631564.3 554686.4 1024388.8 833647.2 779057.4 0 1108730.4 805232.6 0 1254176.8 286928.6 1671285.9 722367.4 72380.8 600511.6 758929.4 729115.7 629573.6 1207172.8 1609415 1252635.3 778255.1 1489393 0 613512.5 1154783.7 1244645.8 663482.8 1116737.9 1089807.8 1494198.6 1682856 917137.9 1134304.2 957484.2 1213758.8 1236881 999100.4 741981 305921.4 1149668.2 779593.4 928892.2 1272638.6 873085.5 1822093.1 687314.7 1494492.7 1096141.3 618737.3 574453.4 168550.2 246255.8 1399770.3 1011186.1 684673.2 515051.2 359902.9 0 1170476.2 1080988.4 0 761603 1062672.1 484986.3 1496284.4 784522.9 478025.4 1142413 0 812481.9 1238032.1 1447511.2 302154.8 0 516378 1104968.5 1388400 1024800.6 997983.4 1105949.9 908315.2 1222830.9 644826.9 1162343.2 978547.8 1048585.3 906850.5 754746.5 902187.2 773298.2 881421.7 827395.1 1003989.1 718439.5 469500.9 1179394.6 1286387.9 891591.4 1364001 1861006.3 368745.7 645346.8 31054.8 871237.8 816846.4 616784.5 845235.2 1193249.9 1026895.1 745212 1146138 555578.1 1625312.2 1485938.2 481871.1 124499.6 597585.6 1190571.7 1545322.9 0 427029.4 780052.1 1074405.7 724578.5 811087.4 1530182.8 1339742.1 487692.3 1102613.1 1047611.5 1107742.9 1139195.4 581.2899_191.2 C02856 N3-Acetylapramycin M_[-0] Unique NA 581.2899 191.2 2 581.3286_191.4 1877894.5 1970506.9 1753338.7 2847143.4 1742477.9 1200740.7 1005555.7 0 0 1914623.3 3743722.8 876288.6 1067538.8 0 0 0 0 1005003.5 2394146.7 942965.9 1202366.2 0 1548367.5 2241040.3 1464209.5 2300630.3 2369446.2 1536909.7 1848587.8 2540737.2 0 0 1755052.4 1384948.3 843588.7 1970927.4 1084358.4 1505188.2 0 0 0 0 0 0 501024.9 1740409.7 0 621790.7 2152920.2 2288854.9 2121163.2 1496349.9 2768983.9 2838322.5 0 0 0 1600269.9 996760.2 1071445.8 1213396.1 2149469.3 980733.9 2668690.4 0 0 0 801960.2 819870.4 0 1887987.6 0 1626690.2 0 2722962.5 2600973.7 2035166.6 1399394.1 0 752544.5 2200302.3 1743610.4 1310498.4 691762.2 0 1339811.8 2131945.3 0 1448746.9 1325051.8 1327281.6 2356835.8 1722362.5 0 736948.6 1166072.6 0 2706660.7 2542695.4 1719533.5 2141723.4 2537927.5 2651227.5 0 1808148.2 2391527.7 918875 896293 0 0 992797.4 1477307.7 2252805 1031097.9 1975691 1093223.2 1085820 2401148.2 1586202.2 1455055.7 1860688.3 1832998.9 1846340.5 2185321 0 0 0 2549527.1 1626915.2 0 1892862.1 798782.8 0 2316357.7 1498392.8 234562 0 0 1553834.2 0 1204342.9 1453141.7 739865.7 0 980190.7 0 3112003.2 2817222.6 1869235.6 1785323.3 2787483.5 1842927.1 1503083.8 364895.5 0 1458715.5 1348846.8 1734151.2 0 0 0 0 686677.8 1186113.9 921147.1 0 2163799.3 0 1722587.2 1801387.7 0 2231856 2586532.3 1524478.2 1662348.6 1180175.8 948448.9 2055911.7 0 1512753.7 1486122 1905013.3 922078.2 0 1654708.6 1833096.9 0 0 0 0 1080210.6 2018944.2 0 0 1328574 2277770.8 3498263.4 3255976.1 1107868.6 1939697.1 2019533.1 1768641.5 1798082.5 1353747.3 2065167.2 1510791.4 1470601.7 0 761780.1 699759.1 0 2063081.1 0 896916.1 0 0 0 0 0 0 0 2492409.1 2967056.4 2270488.6 973887.9 0 1700387.5 0 689160 0 0 0 0 0 0 1358458.9 1895799.2 0 1853667.7 1110968.2 1135214.7 0 0 1262432.7 2804166.6 2536156.7 0 581.3286_191.4 C06940 Deferoxamine M+Na-2H Unique InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N 581.3286 191.4 4 581.355_205 2890411.7 1826356.8 1198317.7 1919341.6 1464636.9 3320675.6 3083305.9 5019222.3 4611922.9 3037998.2 2464123.6 1820142.2 1293556.3 3590471.3 3106080.1 2492661.8 1745228.3 2481508 4513769 1873138.8 1241645.8 5478545.3 2508438.2 1885774.2 2673625.1 2404941.1 1792270.4 4689489.1 4887090.4 2041578 2360004.3 4706873.6 2055079.7 2129319.2 4577308.1 2341092.1 2425315.7 2056727.9 3482515.8 3461805.4 3611856.8 3953981.8 2502599.2 2068953.3 2832611.8 2434584.6 2228508.4 2655069.2 2527746.9 1254878.3 1558118.9 1740035.9 2103624.8 1583620.5 3582602.6 3008188.2 2969500.5 3077407.8 1265249.8 2032576.4 3781459.6 2302593.8 2824983.3 2445396.5 5218274.3 3475388.5 3229984.1 1357110 1674399.3 2090720.6 3474540 3584771.6 1966234.1 3206414.9 1926689 2637948.2 2232603.6 3160869.5 3896504.5 1954101.5 6400198.4 2681305.6 2139636.9 1449664 5139196.5 3725381.5 3001481.1 2553653.3 1986956.6 1092889.9 3622402.7 5498315.3 2347820.4 3623643 1901525.5 3719204.1 2320320.6 1909828.1 1568923.2 1197486.9 998661 1182347.8 1611264.2 1868194.5 2594934.2 2913601.9 1416069.8 1576704.6 2888375.4 3502445 1683355.7 4778793.4 3266194.8 4022127 2813461.5 3056449.8 2707410.4 1927732.7 2855433.9 2831610.7 1583106.8 2712517.1 3224414 1559056.6 2592789 3504055.2 5335980.4 3095078.8 2925159.6 3769440.1 2712001.9 3320115.4 3848082.3 6445264.8 1524691.1 3872769.1 2482820.3 0 2634767.7 3587697.7 2426442.2 5645370.1 2262626.5 3450567.2 2682130.2 2396815.1 2450216.6 2618341.6 1262270 2309564.7 2395921.6 3079640.4 1845041.6 2925123.5 2802448.5 2048687.1 2620073.8 1518135.4 1445395.4 2936619.1 2808149.2 3556091.7 1449934.4 1322449.1 3427409.5 5354841.4 2084689 1644218.9 4763673.3 2058648.6 1818334.9 4820924.9 1217970.7 2802558.8 2400104.6 4253016.2 1802897.9 2228035.2 2980559 2606783.3 4480480.1 2436084.2 1863956.7 4938742.6 1910015.5 2750492.5 5688401.4 5261732.4 2636012 2767857 3406071.5 1384235.3 3198529.9 2209583.6 3368272.2 1454159.7 3352538.2 3164845.5 2038267.5 2678382.8 2040696.2 1916377.9 3038808.5 2315402.7 3717917.8 3393277 1825681.8 1515143.8 2777801.7 899619.6 3409072.6 4855592.7 5178853.9 2653252.2 1763519.3 2650884.8 2848020.6 2725639.3 2754601.9 4069135.9 3433072.8 1809864.1 2416169.1 2282335.2 1400031 3898884.5 1887887.3 1651051.5 969456 4037398.3 3274548.2 3716044.2 3395810.1 1671414.7 0 1751143 4293746.9 6717038.3 1748873.5 1668270.8 2781342.6 3561428.4 3296246.5 2842439.3 2213604.7 2348447.8 2780189 581.355_205 C20760 20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M_[-0] Unique NA 581.355 205 2 581.3655_221.8 106503618.6 77629275.5 94985281.5 94029220.3 37508956.1 60616573.2 60999119.5 80761358.3 83241470.1 76866342.7 55714513.3 53948388.8 44733907.1 79902914.1 52707371.2 46322521.6 35922793.8 47467148.4 124482448.9 59554251.3 41912782.1 92226425.8 59373584.8 54995559.4 64455526.3 107914718.7 105402090 96473131.4 99138176.1 56958052.5 38913113.3 92464662.6 48080276.8 37160334.2 99464901 45338897.6 55489387 56233358.3 81833091.2 62939957.5 72356916.2 65437143.9 52223554.9 54751917.8 82588570.9 73578651.2 57235616.2 74382580 92618129.7 93369354.2 99285394.8 81975548.4 96434688.3 95158335.7 87406035.3 79396871.1 73972604.2 83315512.8 36258727.1 50641185.5 95408166.7 67766936.1 74475445.1 83634431.8 99109025.7 49917371.3 84735907.9 36148255.9 32967047.9 32783282.7 60843225.3 58411281.7 50863354.7 76114034.9 98919472.8 97099365.9 50488385 53988314.4 74949676.6 47554467.5 114059579.4 45125652.5 67027374.5 33451880.6 85398261.1 86433144.8 81686703.8 66290522.7 59818973.6 30536462.9 83025568.8 117447289.2 66724158.7 75567106.8 34053906.6 74388192.3 46199967.5 90867749 87729281.4 85873320.2 89219972.1 96841379.6 94444816.7 35907373.4 70409526.3 74547798 38867966.9 80853779.8 54059189.4 72249234 44781062.3 108332756 47364324.7 74046145 52725339.3 75234120.8 58991970.8 42116115.6 84866289.9 54469175.9 87644433.5 46842382.2 80154250.8 112838791.8 54222301.6 82730536.5 82243972.6 73173961.3 54260215.7 67536637.8 67489526.7 71354742.1 61583058.7 132652332.6 62205694.1 70319688.3 39805678.1 18362947.4 52814313.6 68153533.6 52286837.4 89998406.8 84237511.9 57180566.4 60384988.7 72487862.3 102458075.6 102474018.1 80758761.8 95077906.4 100862803.8 93783480.4 44276201.8 57489733.6 54383351.3 52956037.4 71959627.7 47649143.7 38751691.2 75466622.1 82487219.7 59624051.6 50230460.2 39623625.7 95560487.4 92799836.8 30537236.9 39167358.6 91277519.9 67522418 38073150.5 75696437.9 78122105.7 106518306 101816729 89873408.2 47846047.8 83625799.3 65898078.8 68932300 90270085.2 88486980.4 37026480.4 84455743.5 46332644 46664522.6 102260432.5 87857135.4 65239888.3 48363792.2 58676099.6 42444271.6 65535355.3 55685620.7 77865435.4 72081207.1 120368043.9 80772907 94226364 98014780.6 103681963.3 106119723.3 81860403.7 49008983.8 68462463.8 87873267.9 47183138.6 53164882.9 56923771.7 39773041.4 83423222.7 85800906.3 82603627.6 69254415.4 49471097.1 49297925.3 50541326.2 59049303.8 60641204.7 64464408.4 65185350.1 48123320.4 100763828.6 99063525.4 38924871.3 84610599.4 71042565.9 49029244.8 33231714.7 82716964.7 54980367.9 87933330.1 68977206.3 32000463.9 37595295.5 46013741.7 88912018.5 98412500.4 48422808.6 43389399.3 86548879.4 65456547 67252200.6 96984514.9 98561554 101305805.7 104690680.5 581.3655_221.8 - - - - - 581.3655 221.8 4 581.4544_240.2 22508529 15521363.5 21043454.3 19004346 21520303.7 23585046.3 11340511.7 14219080.9 24717068.9 60350240.1 33300680.5 20152740.7 23180205 11298278.8 21166902.2 25630174 27288688.1 33850876.1 28807550.4 58296717.4 78040315.1 30791193.9 8654258.2 21229201.7 25854404.5 21291099.9 19017059.5 20706105.8 33815705.1 33047312.7 33166212.7 19722811.3 42560160.8 43667395.2 18313573 25065077.3 37102670.5 23397032.4 5766489.7 34289209.9 2043498.4 26773594.5 52218872.3 29992389.4 33970505.3 12858363.2 38131347.6 11730456.8 16597522.1 17403104 14200171.3 12048545.2 21379957.7 19437682.9 24579940.7 21735345.4 54448160.7 43000656.5 21459940.3 26436017.1 23822334.8 39109713.3 16293274 15006266.1 19868171.8 53627569.5 7257903.3 16564921.7 41999178.7 59049011.4 31544637.9 43153653 19138919.3 46448897.3 25022355.4 22226159.9 4870215.2 20465789.3 36010796.3 57140880.9 25988129.9 26646446.1 34138208.7 18953288.2 17845592.9 3072515 26679634.5 8030444.8 23763985 32590276.1 8035022.1 20201471 18370439.7 20397295.9 32406295.7 27054341.3 55009906.3 18708993.5 19401307.2 13499706.2 13832679.4 19521236.3 20047048.2 10188544.9 69626073.5 31157897.7 37600140.3 23160842.6 56863999.7 43835285.8 15180281.3 17693202.9 36579267.3 24736879.1 57956052.8 11398720.1 40916255 24143866.1 26941777.8 36351731 2613358 33708799.7 29034941.6 20286128.4 35062243.4 44084128.5 36525556.4 18967046.8 31535401.1 21801136.1 8961999.3 49453220.8 30900860.1 23297433.6 20067968.3 16835693.2 23963709 0 30594177.4 41300654.2 13624835.8 24089689.5 3231996.6 3969435.3 23587494 29533463.7 22168093.6 19482324.4 14491485.8 16611563.8 25195932.2 22245378.2 15510541.5 8743365.7 55956140.7 12518064.9 36551865.5 23834044.9 20991603.5 31256744 17116933.9 14852284.4 24160242.7 57222875.6 28728541.1 44083314.8 47834968.5 39571379.2 14257843.1 22077922.9 37757192.3 14186675.6 12963599 22622346.3 22641946.1 13561807.9 49174454.5 12527912.8 48819539.2 23500064.9 22713829.6 10217958.8 23781849 52454219 39770899.7 24330744.6 19673862.5 19862162.8 12828238.5 30945210.8 1711691.3 18171426.2 30034086 43030146.7 39759353.3 12314347.6 25320784.9 27661578.9 10194945 12290886.5 19129115.8 18033613.4 38788163 42976932.6 16773233.3 20936440 33753675.1 21636008 16011090.8 29074825.5 27186433.5 43914296.9 32401741.6 13012551.5 36460943.6 27480797.4 77003057.1 33548491 23572504.6 25513102.9 44163299.9 32347298 16836305.5 16662764.9 43239351.3 22547133.1 19142717.6 15974181.7 32896560.8 16716002.5 51782742.1 27757499 18045171.1 27642963.1 0 30075086.7 879433.1 25004404.6 30177866.1 34151442.6 1046060.6 27204936.2 16862886.4 17073567.8 16566868 10567353.4 16139462.2 581.4544_240.2 - - - - - 581.4544 240.2 4 582.1199_248.2 511169.5 336015.5 653915 505741.9 15913.4 50828.3 187639.5 220040.7 922834.4 0 0 117110.3 177228.7 32560 2889.7 50987.5 13374 186860.9 181239.8 0 0 0 49148.2 81218.4 0 434571.4 482872.8 0 55243.8 0 0 0 0 0 333243.1 0 0 0 0 0 160368.9 0 0 0 2700.6 0 0 604132 233155.8 1270979.2 0 0 99334.5 162646.4 407039.8 54575.5 0 880652.5 0 1678686 117777.8 0 44455.1 40562 84946.5 0 132138.2 0 0 0 0 0 0 0 151064.3 0 0 0 0 0 0 0 0 0 0 312940.3 0 0 0 0 17191.3 89202.5 0 0 0 0 0 110464.7 50094 203180.4 255251.4 111557.9 122702.5 0 0 0 0 361253.6 0 0 0 0 0 0 0 0 0 0 0 1850526.7 0 0 0 165177.1 0 0 0 0 0 0 0 0 0 0 328387.3 0 0 0 0 0 0 63707.4 98750.5 0 0 0 186923.5 160669.4 55080.4 120096.5 424928.9 123451.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86012.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582.1199_248.2 - - - - - 582.1199 248.2 4 582.2377_194.8 368823.2 0 0 0 0 0 0 0 0 0 0 115666.7 171405.1 84894.3 308253.4 173930.7 157605.9 120747.6 0 153922 122364.9 104771.4 140939.3 106183.8 0 0 0 0 0 0 128853.3 43533.8 113452.5 132114.5 0 169591.9 66508.1 30563.3 99252.2 151770.9 0 0 401289.3 123273.9 133373.4 0 130210.7 0 0 0 0 0 112146.4 89106.5 61881.1 223432 0 0 134234.2 386432.3 226693.6 50509.9 245495.2 124425.3 0 166111.5 143961.7 114251.8 167601.6 233729.8 67490.7 97816.5 0 88588.8 109376.5 96426.5 0 115717.5 0 73390.6 0 147228.6 227287.3 45957.5 0 181501.4 0 365435.9 63755.8 186486.9 30056.3 0 201421 71465.2 50291 242145.1 187262.7 86579.2 94291.8 0 0 51962.4 26215.3 169136.4 119813.3 93756.8 236866.7 121393.6 46582.6 121442.9 164182.2 78470 172728.9 144091.9 182277.9 147497.3 158375.3 117558.6 152312.7 146338.7 171856.3 270741.7 33516.2 77000 262854.7 263234.6 269168.6 33301.1 93830.7 0 0 109557.4 164379.5 0 43615.7 379062.1 174341 0 108144.4 66176.1 112767.4 0 304134.7 59859.6 121463.6 238548.3 98242.8 84463.7 0 0 93559.9 32413.6 0 148619.9 299647.7 143479.5 42569.2 150167.5 40721.6 157467.3 198209.3 0 25667.3 93235.8 340388.9 206166.9 99066.4 291259.8 144225.5 23792.8 105090.3 179631.4 0 135993 0 173762.1 31477 137406.9 280964.9 157818.2 0 0 173398.5 153043.9 163638.4 29483.6 247613.2 105699.1 0 163398.8 0 26689.7 125486.9 179813.2 0 241920.9 142844.5 92078 0 0 80502.1 80270.1 275936.6 71563.4 309522.7 200672.6 107774.8 153210.8 0 90678.3 111022.3 50922.9 188675.1 0 0 281039.6 0 0 271457.2 114694.4 217322.1 147526.9 65168 90113.7 84814.6 51566.8 138102.4 170228.3 139731.8 171677.4 286108.6 308837.1 294037.1 116298.4 0 175376.6 202893.4 74395.2 32438.1 64957.8 49752.6 41391.1 129549 78569.4 58691.8 0 138820.1 582.2377_194.8 - - - - - 582.2377 194.8 4 582.2681_161.6 0 0 0 0 47253.4 32112 34919.8 17598.5 21713.5 74451.7 0 29863.1 30358 20449.7 34206.6 53573.6 89799.9 55175.7 41734.2 60352.5 35561.6 83428 29300.6 17844.4 43430.2 0 0 41519.6 112147.8 0 85694.9 27821.5 55030.7 144984.5 52798 55793.8 0 33130.3 33657.1 29905.8 0 27217.1 59928 51374.3 64000.6 57593.9 94175.3 25062.3 0 0 0 0 0 0 41762.1 31799.2 21390.6 30734.8 63281.7 55770.8 37980.5 0 12156.8 19294.3 46162.6 119463.5 28834.2 59444.3 37324.8 131991.1 14276.9 0 0 81037.9 0 0 53097.9 60614.4 46290.6 40232.7 0 28252.7 29657.8 0 0 40433.5 21054.3 28899.2 56172.2 0 63885.9 0 62627.9 0 0 47269.2 62748.5 0 0 0 0 0 0 75602 178602.7 43039.7 39815.5 50699.8 65426.1 42253.2 25413.5 52731.3 41530.3 38147.9 20957.9 90032.8 31364.2 30865.9 36118.6 49201 64376.7 41709.5 57544.5 0 65322 0 54343.7 36095.5 0 30480.5 59957.5 0 45995.5 39386.6 68058.6 0 29599.2 0 46272.7 22580.7 48083.9 39084.1 35897.8 28484.8 41340.3 20951.1 0 0 0 0 0 0 83469.5 0 63321.3 34721.4 0 57978.5 38045.5 52959.6 36634.9 40583.6 34524.4 46731.5 29114.8 62931.9 32552.9 19951 11414.9 30658.7 44959.4 46788.1 0 0 0 0 51701.2 43469.5 50444.2 61214.9 0 49415 23492 0 37192.9 44630.4 0 75533 23962.8 61205.2 43169.5 39385.7 166895.1 30464.8 59809.3 62005 0 0 0 0 0 0 66561.2 61515.8 38522.7 61713.9 75867.3 55591.8 14369.7 20875.7 0 0 14416.8 79254 17428 55706.5 62476.7 77921 0 31712.8 43706 96723.7 0 0 62214.9 31576 0 71809.3 39977 0 100071.4 0 0 34907.4 49890.2 12581.4 0 13383.7 0 75658.4 26983.1 31210 24022.5 0 0 0 0 582.2681_161.6 C07798 Dihydroergotamine M-H Unique InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N 582.2681 161.6 3 582.2785_197.6 0 0 0 0 0 0 0 0 0 0 818742.7 0 0 810648.7 106324.5 0 0 566877.3 75399.8 20030.2 0 0 5999.4 0 1137929.7 3049010.2 0 158335.5 0 2688841.3 0 0 0 0 18949.8 0 7408.6 2358352.1 158529.5 0 0 56455.3 0 0 2213.7 3473.3 1185661.1 0 89439 0 0 0 2992233.9 0 433303.7 108785 906481.6 0 1430108.4 0 0 0 3222441.6 5678.4 30432.8 7941.9 94721.3 0 0 0 210090 119022.7 479572.6 273081.4 0 1737547.4 0 0 24812.1 0 0 0 0 0 850.6 0 116812.2 10636.3 0 0 0 0 119701.8 501694 0 20385.7 50275.2 0 10861.5 1382866.6 510590 285270.7 0 136974.3 3986751.5 124293.4 216442.2 367431.4 0 107962.1 177462 1350179.8 35474.4 1051521.7 348432.6 1755302.4 30747.8 49450.5 76410.3 57350.4 42225.5 44863.1 205847.4 376687.1 56726.4 165810.8 0 71869 65245.5 8906.1 17730 20449.8 56564 95895.8 221674.7 22488.8 266539.8 0 125566.3 84816.1 76057.2 65269.1 85443.9 276409.4 75734.5 74557 32870.3 42328.4 0 155942.6 133164.3 313903.9 0 119221.3 156521.8 195247.4 115116 137036.6 128331.1 249091.6 192662.8 177528.1 162786.7 104247.9 298679.2 403555.5 126180.7 107051.3 160379 1559744.1 265610 268188.5 192725.5 90418.7 102684.7 403964.9 102608.9 229264.3 262919.3 0 151004.8 236579.9 162105.9 375672.7 127982.9 134090.1 369426.9 111427.1 145689 2158134.9 946958 1166873.5 0 101805.3 195067.5 384384.7 513715.2 113332.9 0 81373.2 133815.2 109945.2 189959.9 160240.9 220417.6 286690 104968.8 171944 307750.6 236000.7 0 158980.1 109020.5 735443.7 475217.8 672174 133267.3 161692 0 133992.1 218935.4 288974 365749.4 120982.3 0 178460 129928 295421.5 133414.6 0 196101 0 120531.9 148494.7 0 744638.1 193300.6 196488.2 2494196.1 325211.8 296196.1 227289.3 186455.2 239579.5 156457 1004367.3 181578.8 582.2785_197.6 C01023 Dihydrostreptomycin M-H Unique NA 582.2785 197.6 3 582.2926_191.4 0 0 0 647080.4 0 140285 48680.9 210966.2 484694.9 0 0 110683 53767.3 152764.4 120732 131633.7 0 0 225816.2 0 0 0 0 0 0 0 236987.3 0 0 0 349707.4 0 0 0 1552640.8 0 0 272342.1 0 0 0 31441.6 572525.6 25498.8 0 0 0 0 0 343709.4 0 514466.2 123742.5 115348.4 0 813443.1 0 294505.9 0 383163.2 254332.8 268047.5 0 124927.5 77303.1 0 86465.1 0 0 0 755490.1 90825.6 0 78876.7 0 0 68880.3 0 0 349051 0 0 0 0 0 20106.9 113614.6 0 0 0 372970.6 0 630906.5 0 0 122470.5 193181.1 146143 0 0 0 642239.2 0 0 0 0 0 0 0 243960.9 164069.5 0 0 0 0 0 0 0 0 0 26518.5 71598 0 439694.2 408717.5 0 0 0 0 0 184455.2 0 937496.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358489 0 0 0 0 0 0 0 76493.3 65009.8 0 285947.8 0 0 0 0 57646.7 2103833.4 0 110702.5 60078.1 71532.7 0 0 0 87849.8 137650.5 0 0 0 0 0 351195.4 143966.9 93871.8 0 126932.9 67633.4 115078.2 257238.7 61060.9 0 136327.5 0 64001.2 0 212497.7 91788.3 0 0 0 0 86874.8 0 0 0 0 0 0 0 267723.8 393564.7 0 444974.1 602145.5 172243.9 21547.4 0 0 0 0 0 0 436.2 0 0 0 690292.5 0 0 76347.9 0 0 0 91743.3 6006.4 0 0 0 44619.8 0 0 9726.1 0 0 1547061.7 41231.3 11705.9 0 582.2926_191.4 - - - - - 582.2926 191.4 4 582.3405_194.5 3289076.5 0 2121065.7 1227722.2 638700 684530.8 1820216.6 806552.2 1955822.9 2199584.9 1862685.7 758370.7 0 1992945.1 2082529.9 541824.4 1505715.6 1074725.7 2181055.1 1368438.1 828344.3 1812980.6 1084903.1 2220405.3 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582.3405_194.5 - - - - - 582.3405 194.5 4 582.374_251.9 414880742.1 370023424.8 487899144.7 473572091.6 96494242.1 132465208.9 214159407.1 267506121.3 224013386.9 131222948.1 106827097.7 176043453.8 141835936.1 188323064.1 100865794.3 165741701.3 116058732.8 94072940.3 199834097.5 206647991.6 78117325.3 147642975.3 184439260 130168776.1 239809580.2 463940553.8 418750186.5 153923627.8 196602931.8 123235062.1 122130425.1 283083586.3 147485912.5 99992456.8 223466257 177360645.1 129629377.3 193184302.8 254698356.7 189742806.9 234418875.4 184875442.2 62824539.1 187850066.7 173689309.9 175117075.9 188020593.3 246426063.2 450538968 410807957.9 472493434.5 360901558.9 405421994.2 390863671.4 197443964.8 176473587.9 99465154.2 131513447.7 91163011.7 106228853.5 300984120.3 139880557.2 224825293.4 212910340.4 287015757.7 131713404.5 322819595.3 117507194.5 67262999.1 90406160 158141775.1 154449953.2 134844352.5 128873016.3 491656233.2 475565720.2 201812306.3 154250070.9 197791344.7 151376374.5 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1342313.2 6871432.3 1258260.9 383586.8 2637559.7 1881978.3 2350636 429092.7 3375556.2 5048381.9 13126947.2 6910414.7 6795778.2 6853003 0 6947135.8 14219411.1 6804538.9 1386085.4 3158193.9 7363672.6 13069535.9 814732.2 282495.2 858209 2299000.1 9067605.1 583.2563_205.6 C11740 SB 206553 2M-H Unique NA 583.2563 205.6 2 583.2564_54.2 4274763.3 1948279.7 3549525.7 2908989.7 26875011.3 10270088 14380329 9777266.7 24053749.2 39464489.2 12725800.2 23214955.9 34131489.2 27945460.8 40207741.6 9237052.8 24723590.3 46859996.1 29050090.2 20214369.8 35091189.2 21723150.1 13678839.7 16544482.4 10666347.5 3122378 2869107.3 1894393.2 21951001.7 15175212.9 27221435.5 12712695.5 21040612.7 33884561.5 28362778.1 18735781.6 15087792.1 13538839.8 8174132.9 47123845.9 21253654.7 25399012.3 53619603.5 12361872 30679040.5 12560420.9 12397320.9 9410466 3095732.9 1279629.1 1336227.4 5997518.2 5886042.2 4393643.2 22388919.9 26278752.3 24052301.6 18429687 24751976.2 7429473.8 14441898.5 19008493.1 28237729.4 18888752.1 22515123.5 32061795.6 18874494.8 11476687 37847464.4 28621928.4 14184227.9 8578466.6 20271564.8 17480596 0 857650.3 19783526.7 22969637.8 46803253.7 25331880.6 38852218 25247495.5 25641639.2 7699714.6 39023853.5 19375447.9 36485477.2 16056594.1 9035516.5 4808054.7 13778824.2 28289800 0 11830741.4 9418326.2 39299426.7 36789310.2 335174.2 0 5100044.3 3507602.3 2992703.3 2139491 19188059.1 24081832.1 16167386.4 26943715.1 19510730 14418769.1 24100430 41121776.2 11919045.4 66689465 16114790.3 22564888.9 20025345 27140712.5 18610059.9 23215363.5 14956432.9 60239209 20018514 15707201.2 1496527.4 22087162.5 27650628.7 20360868.6 8872382.5 13753880.9 14130046.1 11828478.5 37296320 17593400.9 17486945 14175979.4 34261686 25563721.8 12373373.9 10376312.5 12431523.1 15144564.8 24417708.5 39149079.2 10252063.4 21654658.7 44249378 1838427.4 2552719.3 2818105.6 4223172.1 7820842.7 2464094.9 9937481.6 23437305.6 26505622.4 11350446 9218448.9 10407104 3937156.5 17867591.4 33381259.9 16204069.2 6746787.9 13510905.6 44834119.1 56251181.5 21311744 18255334.5 16531922.2 9067801.8 16356430.9 9887904.6 39855459.2 4300569.3 2760889.8 51086644.5 9455271.2 19308065.2 38792701.6 21894827.2 13067892.5 22765870.2 17774986.4 44250196.9 19351467.1 9163814.1 32405326.6 9498077.7 25735292 18621022 17278650.9 8619441.6 21285880.7 28358790.4 43372965.7 12504331.2 8474472.1 8179924.1 2857444.5 3484094.1 4225180.7 3084472.7 32375535.7 11193325.4 27188111.3 21964421.5 19069413.1 15815460.3 26668310.1 11928063.1 8337753.2 10195285.4 25651766.2 27270626.8 14639559.3 18842072.2 42316008.5 47841465.5 12850151.8 25232994.2 56641516.9 20461205.5 5620880.2 1193164.6 12898387.1 16387294.6 28693594.5 10300399.9 19216211 39963363.8 49789714.8 11274356 13023236.1 15151183.5 0 17946523.7 20140902.4 18203718.7 12120333.8 17931487.6 12874312.6 33392474.5 35199804.6 1754479.1 764650.4 4027950.6 2748805.4 583.2564_54.2 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M-H;M-H;M-H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 583.2564 54.2 2;2;2 583.345_173.8 0 0 360804.9 0 0 0 68369.4 92686.7 0 103238 229383.3 0 0 505187.2 84064.6 0 0 0 199552.3 70832.9 335608.4 72619.3 314771.2 0 87061.5 0 0 124700.6 143675.6 228830.1 76531.3 97829.5 85200.1 0 248015.1 75524.8 141352 79740.4 0 55725.7 87186.7 0 0 0 106878.1 0 70324.2 0 82066 92416.2 0 89973.4 86686.8 78137.8 0 0 0 72735.8 0 0 69476 0 0 76056.7 138742.6 0 475652.8 0 0 0 0 190359.2 67262 171614.6 0 102781 77692.3 86839.3 219737.3 0 0 0 123102.2 0 0 0 109480.3 0 0 0 158339.1 305766.4 0 180561.3 0 229220.2 0 73161.4 65632.8 103262 80264.9 90980.4 117985.1 0 0 105968 0 0 0 119487.3 0 148600.2 101947.3 0 0 31578.1 0 0 0 0 193326.7 0 116350.2 116970.5 0 0 387575.3 113040.9 0 144668.1 0 211661.5 114692.3 138066.8 0 0 0 0 0 0 0 0 0 0 0 0 91827.7 161277.8 0 0 161329.9 0 0 0 0 0 122088.9 0 0 0 211174.5 0 0 0 0 0 0 0 0 0 0 135945.8 61572.3 0 81633.4 0 0 0 48223.1 0 429872.6 0 0 100807.8 0 0 118630.9 0 145167.3 77567.9 26203.3 0 335505.3 40334.4 114428.7 73520.3 177623.1 150345.5 0 184926.2 0 118363.2 0 0 0 22850.5 0 0 0 56774.5 170131.6 0 202512.7 0 0 61400.7 0 0 0 153637.7 0 406596.1 86725.1 0 0 0 0 122529.7 0 89664.7 0 0 125382.2 0 0 0 79555.9 81142.2 142526.2 0 0 0 0 0 0 0 203537.1 583.345_173.8 C06874;C09929;C09979 Carteolol;Garcinol;Xanthochymol 2M-H;M-H2O-H;M-H2O-H Multiple InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N;InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N 583.345 173.8 4;4;4 583.3778_250.2 116689909.4 101875273.2 137706375.9 131522205.7 23763653.2 33120242.5 57403170.7 72416696.5 56058783.9 33896722.1 26295445.7 44787122.9 35269761.9 51771710.6 23926543.3 41272908.7 27017375.8 20226587.5 50138368.1 52625767.1 14011112.7 36304114.8 50433614.4 31662458.7 66186443.2 148867691.5 132673811.1 36868743.6 50061178.3 29307967.2 29603480.1 75825992.7 36304339.2 24120808.2 64491712.6 46278215.8 28133969.7 51058958.7 75248290.3 48936504.3 59528857 46498724.5 13122118.1 50482377.2 39452727.7 45817230.9 51561719.2 66842811.6 129561290.5 125661180.9 131005204.4 106617060.3 129646374.7 120024081 58187378.4 58014617.1 33379947.6 37106120.3 26267623.7 30155667.5 90261509.3 41043477.6 60928357.6 59063849.6 91211411.8 39391861.5 92949629.1 33375122.6 20475803 26217291.4 43567905.6 46043223.8 37197021.7 34545498.6 143122570.2 134563365.6 57041756.5 42392954.6 31913336.6 20095664.6 85460353.8 44218826 41895589.1 0 61202642 102567526.9 56683070.3 57128521.3 34380541.6 11510567.2 44293851.9 87152421.2 46371732.2 40662870.7 10007603.3 57891545.1 31577476.3 118424161.5 127885614.3 119949201.1 141950246.6 150004533.1 161017120.3 55067223.4 42840277.7 38054536.7 37961593.3 66035406.8 52918615.1 70585064.4 54615399.9 60461403.9 58667306.7 71028037.4 44195574.5 59129436.8 62412165.3 48589609.9 85632062.1 57499999 74028627.5 59934738.3 80375167.9 142383994.2 60380297.6 25987634.6 24942630.6 10406929.9 27429170.9 38552232 63676485.5 32479008.7 33851034.7 29666496.5 21522599 17278475.2 14652108.5 13082836.4 24268313.1 34200146.6 26092834.5 26162015.8 46867567.3 42369736.8 31916722.1 40296338.7 99551862.8 125586517.9 94862231.7 90499119.8 127522020.8 222320430.8 48822193.9 45337614.3 39341745.9 47888067.6 40480164.2 37013346 32698311.4 53835574.3 61457198.7 52129458.2 49432842.2 37591519.1 67881455.6 73615077.8 47183643.2 34595517.7 52983822.9 49462294.6 47561474.8 41623557 44283253.9 81844721.9 137384184.2 67206908 37429297.6 44176674.9 60768867.9 54237382.8 37926182.3 41729119.7 34179384.9 40425384 34666966.3 35287155.1 40378958.6 38023539.5 36469710.8 37630625.9 39396805.9 33631155.8 36723959.1 35762677.9 39619893.9 31242653.6 51878440.4 96066917.1 56846994.8 90981322.6 66870722.5 112188873.1 49999005.4 45284058.1 48353701.9 58392621.2 47177569.3 45200969.7 50657755.7 43659533.5 52777449.4 44591286 51431193.4 49533925.6 45002007.8 46642432 46999632.2 48418392.5 48004778.9 58834476.4 53375719.3 47576677.2 88158446.6 96743233.6 44578471.6 55188676.4 46338820 46133856 44100344.6 50486802.5 50863432.6 59683911.4 50800475.9 46761823.8 45535038.9 47593324.6 50494680.7 59858863.8 48020801 52058802.6 69173016.1 56511233.4 46892451.3 53532866.5 50393333.5 50247360.7 62821094.9 583.3778_250.2 C03855;C05200 Cholesteryl-beta-D-glucoside;3-Hexaprenyl-45-dihydroxybenzoate M+Cl;M+Na-2H Multiple NA;InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-N 583.3778 250.2 4;4 583.4715_239.7 3430317.9 8901707.6 13891532.5 11348294.6 3986341.4 6481864.2 0 3307664.3 4538406.6 17727691.1 13093621.4 5057181.6 5320063 1314001 4795741.9 7126161.4 7069293.8 6864084.7 12254062 24375323.7 25222858.2 10481945.3 1093898.2 9543171 9230076.4 22114449.9 19506172.8 9582738 6377646.7 18486397.5 12876594.7 9108373.1 27477416.7 14690778.9 7504662.6 11049702.4 26865055.9 8346229.3 1847070.6 11436687 0 14218795.1 27379071.7 14949530.8 18897174.5 6948186.3 25509786.6 5531909.5 29712013.8 31515008.3 35341453.5 14066061.7 18895396.4 19607212.9 7150281.2 2791049.9 14502013.2 12565797.1 2652218.6 5348952.7 6604379.6 9811000.4 2555852.1 4552295.2 5218695 21033008.5 2137683.8 4942024.7 9735200.1 15825126 9570278.1 16631616.4 5978490.2 18728913.8 38330501 41948590.6 618870.2 6686662.1 11178832.4 24713703.6 10462366.8 11167309.2 20099814.3 6029891.7 6261308.7 2045962 7705591.7 3793439.6 11279899.4 10072854.8 3504137.1 9626141.2 7532853 8582361.6 12090219.6 10507951.9 36890397 40285585 39756183.6 35454762.4 24634164.3 35330345.9 32308310 1869454.6 36097760.2 9153559 11296132.2 9260261.9 21587922.9 18201828.1 2565774.1 4840137.4 11626329.5 7001092.4 34336861.3 1180098.6 23318855.7 9916700.2 7760148.1 13485662.1 0 15422147.4 10805857.3 34045006.8 13529790.6 11862317.9 10988096.7 4808467.5 10738692.6 8383570.4 1197371.8 20814626.8 21082343.9 12179510.6 4765857.7 3589776.1 6494427.7 0 9913857.7 12542919.1 6249070.1 9532278.7 0 43063.7 18316704.3 12847205.9 41561412.8 41435302.5 23091387.7 26828712.6 33140056.5 32377910.9 3831984.4 3626768.1 23228769.6 4189241.2 9426965.3 6858676.3 5841495.5 8634569.1 5339368.1 6250922.1 7844158.3 18272590.9 10500199.2 27867827.2 8489478.1 22306545.7 4856332.9 5176737 8597798.5 4630773.6 4675634.9 33158505.6 30200674.4 6707096 8519819.1 3889873.7 19348705.9 10076949.2 7278763.6 4685314.9 6219998.3 14195532.9 10765401.7 9209885.6 5765296.6 6443304.9 5519667.5 9781120.8 1794604.8 5401090 8111053.7 16709095 19557241.7 5372752.2 51538403.2 40467312.9 22159481.9 23858842.5 32967288.8 30541210.7 10197090.4 10848256.9 3298693.4 8019361.7 9045577.4 5704656.5 6405319.5 5323273.6 5742992.8 7837893.2 10023587.2 1846176.9 8325871.3 5711904.6 53615481.1 5037685.3 6919719.2 6097676.5 25059008.5 0 30185372.3 27819051.5 12244160.2 11897622.3 8062736.2 3206237.5 9811275.2 3935532.8 16310527.9 7983499.4 8694190.2 16041529.5 0 6590851.7 75123.1 14044668.7 7630094.1 14372684.5 0 9785908.9 3547888 31766979.6 29775788 23532278 8085557.6 583.4715_239.7 - - - - - 583.4715 239.7 4 583.4943_246.1 0 0 0 0 964690.7 0 0 0 0 0 0 0 0 0 0 0 0 0 1116028.2 0 2561202.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544489.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3711551.1 0 0 0 0 0 0 5698012.3 0 943982.8 0 1232900.3 0 0 0 0 0 10318444.6 186620.7 0 0 2650492 549170.6 456636.7 0 7689999.2 1940616.2 0 0 0 5435542.9 0 1407860.7 3683461.4 6545274.1 2618950.4 230698.2 0 9134622.1 0 0 0 0 0 3270100.1 0 629525.9 6669023.8 0 0 3533641.5 0 3684156.9 5144822 494382.5 5726446.1 1048532.4 0 1762304.1 443949.6 460272.2 6107870.2 7510806 0 0 4570014.1 2199908 1354795.8 0 5583707.2 0 6799965.2 6083972.1 3721609 1953270.7 0 2403459.2 0 7783804.5 6198364.1 3750992.9 0 4898667.5 50930 0 0 0 3887431.6 583.4943_246.1 - - - - - 583.4943 246.1 4 583.5152_53.8 0 0 0 0 99542.6 0 0 0 0 125378.7 0 0 77164.5 63425.5 0 0 82510.9 161655.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113522 0 0 0 0 0 170217.4 0 0 182661.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134915.1 0 0 0 0 0 0 0 97844.9 0 0 0 0 0 0 0 0 107275.1 107379.4 0 0 0 0 0 0 0 0 0 122039.6 0 0 107357.3 161184.7 0 281134 0 74375.9 90320.3 117083.8 92441.7 99984.1 0 153399 108367.2 0 0 89494.9 99428.8 0 0 0 0 0 158018.9 0 0 0 0 0 0 0 0 0 146042.1 182250.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118231.8 0 0 0 0 0 0 0 0 0 0 209525 0 0 137363.3 0 0 0 0 101060.4 0 0 128340.2 0 58769.6 0 0 0 0 0 136158.3 0 0 0 0 0 0 0 116332.1 0 0 87331 0 0 0 0 0 0 0 81639.1 0 0 130334.8 169353.1 0 61510.4 190836.2 0 0 0 0 0 0 0 0 115542.3 184329.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583.5152_53.8 - - - - - 583.5152 53.8 4 583.7766_24.7 1135434.6 0 0 0 2383013.6 2250194 5251048.1 2338239.8 1156225.7 3550584.3 3130040.7 1949109 3275345.5 6993301.1 3401666.8 2488779.7 656760.8 3529315.4 1217385.1 1701707.1 1744505.6 2386243.5 2761615.8 1862074.3 2169287.7 0 0 0 1392501.5 930876.8 2165339.3 5096818.7 2727745.3 2231935.1 905794 2326834.6 2479461.4 5213261.5 4404831.1 2101930.2 2089745.8 3806857.6 5742062.2 1329208.4 1993642 1371887.6 1897853.1 2397108.5 0 0 0 0 0 0 2297987.7 3150904 2938662.4 1152697.4 993448.9 0 1898919.4 1542560.6 2232027.7 3655575.3 3471779.1 1821261.7 2242312.4 3303089.2 1906627 2950430.5 2185528 3219940.3 1012659.1 1928268.8 3419790.8 0 3703913.4 1858155.3 1538095.4 3379946.9 1168275.6 2154392.2 2450866.1 5134105.8 2579682 2639175.7 1441799 3368561.3 7404184.7 1626088 776344.2 1032181.5 3955416.5 4207903 2571609.5 1164454.5 6620293.7 1948403.2 0 0 0 0 0 873047.1 2334280.7 3738491.6 1539516.4 3409790.3 1756014.8 3039786.1 2141193.2 1280045.7 1389780.6 5057612.9 2155271.6 1786992.4 2432512.6 2079144.4 3921515.6 1587186.4 933932.1 994005.3 3341410.5 0 3618401.1 1849371.3 787982.5 3137399.1 5375404.2 4989759.6 2240322.4 2754661.4 3149342.1 2209258.7 2373525 5554945.2 1397132.2 0 700439.6 2961127.8 4636641.9 1188116.4 3394337.2 3181117.9 587234.6 4427867.4 0 0 0 0 0 2215971.3 2039894.9 1655412.3 3780579.7 2692190.7 2475599.2 2049842.9 2894474.6 2375908.4 5779844.8 1357669.6 2130243 2599977.4 3004809.5 4009830.1 5240282.3 1354096.6 516416.8 1247531.9 3534516.3 4087853.1 1407779.4 0 239253.1 2040296 3252309 1588730.2 2427516.4 2584919.4 6569945.5 1067970.7 2398516 1364150.3 3682118.8 3009023.1 5061596.3 1978526.5 1496346 1270682.2 2882677.4 1893860.1 3423084.5 1955798.9 768671.4 3822480.1 0 0 0 0 0 0 3348719.8 6554574.1 4788469.6 2802320.1 3326108.7 1227595.6 1802423.2 866830 2212659.9 2971083.2 4659193.6 2690589.6 2278320.9 1840639.4 2063820.4 5831756.9 1040061.6 1435039.4 2835803.6 2669807.8 0 2687973.5 4301169 1707444.4 1709014.9 2935954 2281873.9 4518607.3 1606507.9 2995962.5 2727229.1 1813516.4 0 1504072.8 1889536.8 838856.8 4651912.8 1860271.5 577912.1 2080707.7 1529179.8 0 0 0 1283092.9 583.7766_24.7 - - - - - 583.7766 24.7 4 584.178_35.9 0 24017298.8 24557440 24945194.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32502593.8 35642874.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21874521.5 12639748.4 37360893 35646483.8 44749411.8 75361177.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33414180.5 33739928.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23362590.7 20851753.9 31779290.9 41281065.2 45892343.5 24337084.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24882934.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10976400 27531202.9 54039544.1 32090865.1 27866225.4 13413478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30822743.8 17260103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23173188.2 19769238 50154276.5 47555151.9 24024799.2 24252965.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34037052.9 60626588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13551079.5 16299985.5 18317019.4 0 584.178_35.9 - - - - - 584.178 35.9 4 584.2338_38.3 0 0 0 926556.2 33807.9 0 103583.4 0 0 300347.5 299416 279280.7 0 260547.5 0 331992 549390 0 0 0 0 0 0 0 0 0 0 238532.5 0 0 0 0 0 445444.6 291279.2 0 0 0 0 0 0 242428.3 0 0 0 0 0 0 46070.2 0 0 0 93673.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365895.2 0 0 0 248799.3 0 64189.1 0 0 0 0 0 128222.1 0 0 0 0 0 0 0 718939.7 0 0 0 211264.8 0 0 0 0 0 0 0 0 0 0 0 163847.1 0 113940.4 0 0 0 130260.2 0 0 0 464619.2 0 349790.3 414017.6 0 0 0 0 0 439104.8 0 0 0 0 1450.5 454677.9 485125.6 0 0 469888.4 654877.9 0 0 0 0 0 639796.3 0 156615.6 0 0 0 0 0 0 0 0 0 399254.8 498967 116381.7 0 0 0 0 0 0 0 0 535738.8 0 0 209766.8 0 0 0 175867.5 37896.6 0 0 270298.9 0 0 840148 0 0 0 403452.5 271534.7 0 0 0 0 0 0 57053.8 182125.5 0 0 0 0 0 0 0 0 0 10945.3 0 0 0 0 132004.3 0 0 62794.5 0 0 0 0 0 0 0 403139.4 0 0 0 0 0 0 0 0 434274.4 0 510025.9 639503.6 255478.1 502989.7 147132.5 0 0 0 0 0 0 0 173922.7 0 0 0 0 0 0 584.2338_38.3 C07955 Fluphenazine enanthate;Prolixin enanthate M+Cl Unique NA 584.2338 38.3 4 584.2586_53.9 1543735.6 1297753 1325956.9 1390125.7 10378454.7 3707346.6 5065059.9 3092230.3 7172837 13391115 4298916.8 6416480.6 12553653.2 10783810.4 10791760 1844773.2 8620600.6 15331229.7 11060304.1 7353265.7 12602895.2 9081852.2 5663886.8 6506621.8 3952684.2 2285708.4 1358047.8 1721280.6 9008553.8 1894556.4 9723554.3 2328225.5 4638000.6 12471581.8 15123988.4 4852517.9 5506784 5134982.1 3708944.6 16362608 7715310 8995296.1 16420656.8 5215942.3 11226935.5 4944600.8 4182808.6 3861927.3 1094631.2 1894030.4 755545 1004627.2 1656986.9 872403.6 7000740.2 9334721.7 8502119.7 6638768.3 9074146.6 2624450.5 5344520.2 2646436.1 10555909.6 6704163.2 7832247.5 11881916.7 7342105.8 4816299.3 12700498.7 9297825.9 4595273.2 933035.7 7420927.6 6366086.6 1178166.1 1265292.1 6924037.1 9576122.9 16278554.6 9103024.2 11064441.9 10259774.7 6216252.3 3110989.7 12830323.5 7306569.2 12611629.5 6079584.9 3446370.7 2427248 6155504.1 10168281.1 0 4793729.8 4445627.5 14399330.6 15055458.9 525528.2 905258.3 1314324.2 391085.7 171819.5 826952.8 6426803.3 3994000.5 6058095.5 9282520 6629798.2 5285274.7 8832351.4 13296754.1 5780414.6 22087542.7 6047514.7 8116287.2 6690150.6 9752856.2 6806865.8 8415282.1 5352855.1 20671361.3 5211184 5759427.3 1313461.2 7661848.1 9459118.1 7355145.1 3299654.5 3141606 5259640.2 4195504.8 13557367.4 7559520.8 7060135.1 5142871.5 12372356.9 9956514.1 4733457.8 3921269.6 4815909.5 5416591.2 10857126.2 13115739.2 3883445.5 7985064.9 15971323.3 2636028.7 1131162.5 340793.7 1346280.4 2312617 674466.1 9487611.1 7799700.2 6200105.2 3842140.2 3003177.8 4275174.4 963104.3 6187418.9 10974798.9 7570539.9 2041634.2 4670084.4 15840892.5 11048653.3 7326431.1 6639710.2 5663698.9 3145437 5632917.9 3539723.5 15147803.2 2483751.2 1044975.3 18550420.8 4906112.8 6852275.9 13079116.2 9076379.7 5246012.7 6229413.9 5989328.9 15635309.6 5245593.6 3048521.7 14060142 3053169.6 7251961.3 5463081.4 5746461.9 2920539.3 15354012.9 7273090.2 15324659.4 7418366.6 2724232.3 2616938 1235771.9 663740.5 0 992150.2 11380119.6 4013175.1 10127125.8 11344243.1 6442563 5416479.2 8296093.9 4113108.2 2896701.3 3713112.2 7690798.7 8527515.6 5265772.4 6633091.1 14079471.9 15904619.5 4441008.4 8769707.1 19349112.9 7073269 1253744.6 1156944.6 4253325.8 6532343.7 10162690.9 3688531.9 6652611.5 14112898.1 17214996.1 3742783.4 4350923.5 5138814.9 0 6262100 7317260.1 7115171.1 4000370.5 6090097.4 4240544.1 11476525.4 12291815.7 972951.4 1126226.9 838121.7 701281.4 584.2586_53.9 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M_[-0];M_[-0];M_[-0] Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 584.2586 53.9 2;2;2 584.2595_205.2 6054062.9 1311447.1 783328.4 716170.9 1805076.9 729747.8 1871707.4 701341.6 1917406.2 2087864.1 1090749.6 2283114.7 1806078.4 2927395 4436774.1 646340.3 1757004.3 1176087.2 643554.9 778702.9 1379165.4 1043256.3 1942593.1 1280151.8 1587587 1589158.2 636785.4 495870 989441.8 585598.4 1204449.1 722290.5 620251.2 1063636.5 2066208.9 668903.2 738395.3 1087526.5 1176387.8 737679.4 915054.2 1894475.1 2280486.8 1111243.3 1092250 994261.1 527411.6 1055873.2 669280.3 547125.3 717025.3 593946.2 215458.6 384995 1020810.8 1155851.2 1173601.5 1885049.6 2329632.2 1738729.6 2686113.8 446077 897296.8 2610603.9 959620.7 1560194.6 1332263.6 1342736.2 2202271.1 1060750.3 41263.5 347969.2 1382421.2 1346445.1 285243.6 0 2502520.4 2395042.4 2290168.3 1469012.7 481540.5 2494354.5 1315394.7 1556459 1733880.6 1825800.9 3125906.3 777985.1 1624639.2 1794001.8 2385512.8 856919.9 131959.5 1311140.4 1754327.7 1583933.9 2062283 505491.3 212330.7 309643.3 573907.2 614726.1 221025.5 1108569.2 373067.5 1202005.9 3710572.1 1202019.6 766783.4 1621540.2 4253758.5 776849.4 3032698.4 1533782.2 190468.1 1318805.6 2032819.1 2436785 1072465.4 760660.7 2400884 835401.3 988791.9 739846 780580.1 507763.9 2835454.7 780465.8 517918.5 1999502.8 1046026.7 2576567.7 1843903.5 636296.6 1190229 3740762 1621118.9 0 1524223.1 1828005.8 2319271.4 1973565.7 1948734 647117.3 835343.9 1161542.1 107130.4 91328.4 185724.1 1578007.9 413041.6 252150.3 254127.1 3016636.6 2116184.5 3255039.5 1421749.1 3892898.1 235012.6 1099040.4 3590512.5 621852.8 387078.6 2328300.3 4287055.8 1239527.1 747675.3 874316.9 210177.3 878235.2 1260940.2 812183.1 1368823 838167 608815.9 2195629.6 309171.2 1308268.3 3257729.3 891981.9 616719.2 2299869.8 1297940.7 1157168.3 1748068.8 940037.8 1067600.6 1513716.2 1214561 1077644.4 1580675.8 884180.4 1248939.8 1341772.1 1147627.1 2330031.4 183696.9 178347.5 1058310.2 539636.8 1130621.2 0 1281559.8 597620.3 1774211.9 959705.3 848865.4 1480272 1952628 205909.8 983042.5 884690.6 1078378.1 2537699 1265285 1220249.4 1859014.6 801150.5 1064295.1 1061169.5 815762.2 1056345.4 70805.4 268787.9 1052244.9 749645.3 1868093.6 665878.5 2246935.5 2602578.4 3028867.9 2167590.2 2215846.4 2582619 0 2165425.7 5105780.8 2409545 2780.4 1154448.4 2413541.3 860966.9 446716.5 610484 411366.7 968052.2 2786268.8 584.2595_205.2 C11365 Irinotecan carboxylate;CPT-11 carboxylate form M-H2O-H Unique NA 584.2595 205.2 4 584.2812_59.1 1448527.4 636547.1 431547.7 450544.3 122704.8 0 2062574.8 403654.3 207691 10829.4 399469.8 161239.1 0 0 0 123950.5 50310.6 0 0 0 39050.3 2227999.8 1922149.9 440603.8 0 458558.3 548196.1 675970 163013.5 0 77143.6 50656.4 0 426442.1 0 0 0 87836 2632999.4 0 478164.3 0 0 260849.5 170424.6 622034.8 369901 0 639604.6 613423.2 1031297.2 943979.4 640612.8 532081.5 467787.5 0 79780.3 33583.2 384667.4 8728.7 304075.6 1418271.5 131036.6 811739.4 803800.6 950520.9 0 563579.2 0 54301.4 596818.3 0 663403.3 0 633262.9 635789.9 1717141.6 1334004.1 0 0 0 1479505.3 0 74847.1 444334.1 810336.5 0 1153932.6 354282.7 0 3751753.3 0 391041.5 219807 0 1080664.6 84190.2 0 475980.4 1061115.1 593399.7 309146.6 248636.5 720969.7 770784 1307797.7 0 0 0 0 0 1821422.6 0 13202.9 0 86180.1 0 2131346.9 1031079.5 0 1440444.9 516237.5 0 224302.5 0 0 843834.9 40551.4 492603.8 135745 427807.6 811025.9 0 2146688 0 1314915.3 965540.7 0 1985874 0 423387.2 0 447458.5 0 0 0 611131.4 662544.5 660800.6 451738.6 459826.1 252916.3 4729762.2 0 1204845.9 471304.8 360313.1 615409.1 427699.6 0 164195.4 0 282019.3 332252.7 242692.7 0 171238.7 0 745048.3 806346.1 430083.8 610359 185508.8 361178.7 237185.5 0 275233.8 188051.4 0 0 0 0 230459.9 0 1277199.1 249598.7 0 239573.4 0 560355 534395.1 326338.5 2690409.4 251557 0 321698.6 494545.5 492913.4 458650.4 1081993.7 0 512764.5 262151.9 1028419 871120.1 1526693.1 1075645.3 0 1382237.1 1884370.3 136416.1 124209.1 931110.6 373599.2 0 674202.5 438795.2 278186.8 0 0 0 0 846618.9 816027.3 0 375581.5 1138528.5 194069.9 0 0 0 0 390647.9 0 0 0 1030348 0 222941.1 0 884456.7 0 710707.3 934533.7 404783.6 1693721.2 789232.5 584.2812_59.1 C06820 Amikacin M-H Unique InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N 584.2812 59.1 3 584.3565_203.7 5458386.9 4696905.4 6447944.7 6898396.1 1114904.6 1411820 4325876 3992840 2529784.6 3228902.7 605974.6 3948869.3 2022677.5 3175005.8 2105148.6 3695181.1 4391256.2 1234988.2 4180185.5 1974501.4 3852867.6 1331912.3 5744182.2 6592428.1 8420541.4 3195024.8 7623302.3 2003767.2 5910559.9 2292408.1 5756773.5 6030162.3 4529971.3 3805973.7 3747792.3 3008617.8 5839829.4 6660840.2 1134537.7 4256835.3 1487755.1 3791977.7 1500270.3 3610637.9 3021489 4084109 4199475.3 1587771.7 4821264.3 4741557 1563926.7 3731468.5 3900425 5619470.9 5591835.3 2624260.2 3155082.1 1476943.2 1185241.3 2653279.8 6071972.6 2267669.9 4492976.1 5883187.1 6630087.8 1080012.3 10014076.5 2006917.7 2970031.4 1665901.2 3482990 5249232.6 1598140.5 3766466.9 6993517.1 3887811.8 3783503.9 476335.4 3702452.8 2456256.8 4341767 3388840 4866732.3 1203112.4 2771251.6 7070005.9 2136445.8 4575812.6 1602385.5 3470307.6 4916804.1 6087145.2 4688408.7 4180693.6 1606599.3 4947621.1 3050481.5 3152448.3 4797817.9 5462235.3 6160269.3 5022109.9 4263947.5 3420854.2 3964051 4955075.2 5165010.8 5323637.5 2845796.3 5723173.8 2402816.1 1055586.1 932442.7 3395558.7 3093673.9 4774176 4528530.7 1257038.1 5232163.1 3653168.7 3893396.4 601450.4 6744819.2 3076378.4 5196127.7 4349605.2 3253759.9 3924133.3 3513038.1 4891651.2 3193256.6 2972170.6 5568996.9 2053692.7 5054098.4 6903725.6 4762348.5 39471.1 5327366.2 6116548 3509772.4 6246810.8 1051972.2 2857570.3 5958079.2 5239208.9 2652999.7 2319801.7 3965172.8 1910850.6 3405405.2 3563060.2 4022236.5 3043339.4 4619541.2 4698436.1 3556804.5 3801388.5 3047991.5 5578801.4 5254340.1 2993334.1 3971313.5 3794018.9 5589390.1 5746163.4 1714440.7 639681.7 2336828.2 4012974.8 3775496.9 3085218.2 5174465.4 6429526 6202762.3 5612879 2157675.3 5133401.4 1261933.7 5901497.7 3376878.4 6733776 1621343.4 3837919.9 716519.2 2397212.7 6509465.1 469207.8 6457504.3 221885.5 5821194.4 2677519.3 1485215.4 537027.6 1448063.1 6935509.7 5878408.6 5302909.5 6188308.3 7182808.5 7190368.6 5879437.9 1410564.7 2622590.2 4520039.1 1638137.6 2677127 4446013.4 4841438.6 3429296.7 5889553 6088987.9 3902776.9 5097199.8 3103606.6 3247114.2 2924138.1 4562409.6 1458349 1547703.4 1672051.6 2692441.1 5286038.4 4423677.1 2403489.5 1384336.9 2452954 5489327.2 1904697.1 4045127.5 3030133.8 1836105.3 2781126.1 2421288.7 5863782.5 2323217.6 7456218.2 3929447.2 1466748.3 1633056.2 8733019.5 2709881.7 2772831.2 2921438 4816864.4 8829848.3 3500312.1 584.3565_203.7 - - - - - 584.3565 203.7 4 584.3837_268.6 20287854.4 18271785.9 25375365.8 24485787.7 3480546.8 5273470.2 9708054.6 12780689 10767185.4 5036962.8 3906403.2 7427154.5 5419449.1 8214806.1 3441352.4 6708467.2 4602308.6 3346374.4 7830209.7 10351437.9 2598277.1 5687814.1 8464173.2 4053150.9 9707615.7 26651866.9 23215833.9 5153652.8 6499928.1 3251910.1 3452265.1 12088060.2 5996531.6 3487637.1 19076950.7 6111210.8 3355598.5 7649939.8 12110958.9 6868002 9628234.7 7325653 721804.1 6774179.2 5167660.4 6516976.3 6828534.9 10341304.7 22037959.3 22175857 22529419.4 22054458.1 26697202.1 24637114.5 12795657.7 10657228.2 6622888.7 7291439.4 4431445 5101273.1 17552335.3 8131519.5 11792622.2 11512075.8 17836151 7134882.9 17661684.9 6149263.8 3494524.8 4557659.7 8064476.4 8461287.4 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0 0 0 0 0 0 0 0 11507676.7 13908289.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2264680.3 2504821.7 11606210.3 10812868.1 23684912.5 19804146.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13694322.3 9355966.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6559343.3 5800088.5 9003418.3 12886315.9 8209777.9 8544706.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6899513.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3743171.7 4313615.8 22438426.4 9269277.4 9709587.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10569830.4 4910302.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5092273 5040666.9 11620695.9 16628546.7 8135770.5 8759510.6 0 0 0 0 0 0 0 0 0 0 0 0 2148119.2 0 0 0 0 0 0 0 18080881.4 15541480.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2659825.3 3304991.9 3578459.4 0 585.1776_36.1 C11156 Triadimefon 2M-H Unique NA 585.1776 36.1 2 585.23_101.4 0 0 0 0 52292.8 25858.9 0 0 387431.2 65321.4 134421.4 209964.1 50177 49355.8 0 0 60890 50942.1 36640.8 50037.1 47269.5 0 519004.6 57155.1 0 0 0 29542.3 58309.5 90751.8 72514.3 0 0 0 0 0 0 0 72061.8 79624 406589.8 324346.7 0 0 88900.2 34248.4 51016.7 57559.3 0 0 0 0 0 0 115192.1 0 43664.9 69070.4 9886.6 0 64309.4 0 0 0 97777.6 0 67514.2 0 0 0 0 0 75448.1 0 0 0 0 171178.8 72997.7 0 76321.8 0 0 0 0 114953.8 20897.4 0 130179.6 0 422586.4 192454.2 80878.8 0 0 123412.7 0 0 0 0 0 0 0 81488.9 32449.6 0 0 0 0 302699.7 0 0 76812.8 76692.2 105257.6 228485.8 137348.2 0 85026.4 0 252855.2 111615.6 0 0 274350.5 0 100670.3 0 48042.1 221050.2 0 763.1 18325.2 84860.8 0 207255.1 0 0 0 0 139483.5 70653.3 25164.1 0 72268.3 0 0 0 0 0 0 0 79063.6 57688.9 0 0 0 0 91039.3 0 0 290630.2 72306.5 0 316148.1 246275.2 0 55568.5 0 0 0 0 0 0 0 66197.8 0 0 25563.7 23578.5 0 35085.4 123442.5 0 171655 0 157086.2 31358.1 106885.5 0 21382.9 0 58043.7 58362.1 196338.1 0 0 0 0 0 0 0 158336.8 0 0 166957.2 34048.6 103406.9 187502.8 0 49851.6 80315.7 286234.9 0 0 16768.4 0 227062.8 103897.1 27248 0 16410.9 0 0 0 53132.9 76712.4 0 55725.4 107941.6 334889.6 16372.1 0 0 0 0 236131.6 0 0 0 0 0 55456.7 0 0 0 0 585.23_101.4 C11900 Baccatin III M-H Unique NA 585.23 101.4 3 585.2617_54.1 900344.8 0 210505.8 218127.6 703381.4 1077395.1 796269.4 950081.2 2204036.8 2868662.2 1070942.9 654686.8 609071.4 745481 1198194.5 636617.4 564619.5 2436657.4 2162899 1402031.5 2766387.6 1922149.2 455011.7 1170824.9 873587.2 212455.6 507719.5 311161.2 2091012.6 1030565.7 721392.2 1017122.5 1556450.7 2571838.3 3234953.6 1355467.7 998547.2 1069160.2 319184.2 3456525.5 1492333.7 1821343.2 2198102 1165495.7 2430544.5 944279.3 962380.7 734742 250948.4 165604.7 0 444591.2 297987.5 289547.9 1780512.3 2008251.4 1809723.9 1243226.8 1022006.4 397522.8 1101576.8 1072143.4 2433938.6 1464125 1956723.2 2248152.4 2119781.2 940542.8 1047458.4 2196730.5 919240.6 468531.7 1552763 653748.2 501977.5 340788 745850.3 1189262.4 2704354.8 1721878 2620386.1 1203581.4 1746515.4 499462.2 1989191.4 835089.6 2307145.9 1052340.4 566577.9 301465.4 505919.9 1995320.4 0 596472 786970.4 2635357.8 2943883.2 172862.3 64096.4 153182.1 0 313288.4 287977.6 928195.8 1831655.9 754023.2 1528099.3 1136642.2 1024040.5 1674424 2432639 796646.8 4243350.4 1153223.3 1609431.9 1044899.3 1919192.3 912644.7 1136871.3 1119067.5 4374545.9 1819239.4 1129179.2 348780.3 1011470.3 1911611.5 1479995 632724.6 972420.6 445264.4 565618.9 1862222 906639.1 1019105.7 949400.8 1368681.9 1961951.4 0 635439.8 883399.7 688599.1 2297600.4 2148751.2 605035.9 1542637.3 3151482.5 523155.5 550175.8 267504.2 0 183896.7 0 2039631.4 1183241 1431999.5 349919.3 525310.5 312812.8 0 1157422.4 2158348.5 1224118.3 605391.4 817207.3 2951606.6 3491371.2 1285639.4 1112745 902625.2 442852.2 962721.1 439347 1106269.6 313281.5 211994.3 2939331.5 952640.9 946000.9 1728842.9 1314480.7 921818.8 760302 1074387.2 2778420.3 810007.3 511872.6 2651392.9 442690.6 1305287.9 1146024.8 1159010.8 537992.5 3336131.3 1344763.7 2816792.4 1488791 435259.5 0 0 134936.1 130147.7 276784.8 2521584.2 798139.5 1697673.9 2466457 1101488.7 710511.9 1831125.6 850581.1 475226 726598.2 1785461.4 1850554.3 940925.9 1374812.5 2980456 2608708.1 718805 1819093.1 3672111.4 741855.5 277817.8 388484 836213.2 1027150.2 1977341.7 573496.2 1302937.7 2089113.5 3161870.6 786355.9 879202.8 990625.4 0 1012015.2 1158006.2 1498612.7 810267.9 844210.7 872041.8 2329618 2390188.9 170498.5 215731 0 121189.9 585.2617_54.1 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M_[+1];M_[+1];M_[+1] Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 585.2617 54.1 2;2;2 585.2625_203.9 824048.7 0 0 29947.8 193707.1 133944.5 159502 100088.5 325982.2 278292 121940 206805.1 152405.8 334492.7 573265.7 93305.2 116927.6 192471.1 139909.9 172656.7 111241.5 123591.3 199330.3 340735.6 105078.9 0 0 0 136301.9 13202.8 154314.9 48690.9 105954.6 55146.3 208284.3 13987.8 27804.5 125726.8 166916.7 95442 320423.2 341706.6 748060.5 119101.7 136118.6 315278.3 23440.1 47498.1 0 33086.4 0 265447.9 712954.5 116987.7 125348.8 193356.8 145940.7 356863 920073.3 130519.7 288072.7 2274.9 68762 102501.6 54378.2 348535.7 260536.8 303675.7 205212.3 260923.4 0 240942.4 173804.2 225429.4 235392.1 65560.1 136886.8 338744.7 108079 70178 8347.8 51177.5 159898 54767.4 157524.8 296896 327191.4 248499.8 79734.4 125698.2 24990.9 8288.1 0 172997.6 99563.3 53632.7 86405.1 12697 105238.6 0 0 49768.2 119606.4 348042.5 55135.3 140348.9 737901.4 408573.9 113269.5 134524.2 600108.3 119648.8 589892.7 102105.6 305878.9 297463.1 73901.7 169889.9 167530.1 97500.7 790129.4 35005.1 76127.2 54611.4 111471.4 107409.2 253766.6 156703.7 19120.7 84022.8 149377.8 103922.2 106914.9 57664.1 128038 222485.3 545869.9 0 190150.8 126516.7 128103.3 124306.7 288048.3 163980.1 125736.5 166740.1 9757.2 20414.9 50792.7 0 50888.3 0 20197.7 751975.8 137856.1 220570.4 212753.2 174078.3 0 277762.5 817716.7 173965.4 32016.6 141224.3 304567.6 750182.9 132769.9 146011.6 0 122407.4 213852.9 190851.5 215200.1 36616.3 0 361331.4 34580.1 91831.7 111751.5 60741 43586.3 149239 139794.2 183538.9 158143.7 36733.7 119000.7 77433.4 136461.9 159725.2 226132.3 90365 89174.3 139808.5 61586.3 124406 494263.8 0 0 32259.3 165714.8 0 89208.9 39619.2 160036.4 192390.9 81093.6 147880.5 568182.8 8563.6 37349.9 20988.2 498374.9 667628.6 69940.1 381458.9 424002.4 505966.2 170565.6 503834.7 42186 160051.1 31910.5 0 70323 154886.2 120902.8 64070 251482.5 246841 415589.7 182268.4 114318.4 305399.3 0 225347.4 487561.3 190292.8 0 46168.6 231082.3 507417.8 43934.9 26377 0 0 133784.2 585.2625_203.9 C08875;C08884 Musaroside;Sarmutogenin 3-O-beta-D-digitaloside;Vernadigin;Strophadogenin 3-O-beta-D-diginoside M+Na-2H;M+Na-2H Multiple NA;NA 585.2625 203.9 4;4 585.2857_59.3 452969.7 1059357.1 0 256102.3 0 0 313896.4 0 5612.9 0 0 0 0 0 0 0 0 0 0 0 0 591376.6 237277.7 0 0 0 0 277649.6 0 0 0 0 0 0 0 0 0 0 930040.4 0 86801.8 0 0 0 0 0 0 0 0 220080.7 202766.9 624150.7 0 31897.2 0 0 0 0 78203.6 0 0 691770.5 0 100385.4 0 206070.9 71618.7 27112.2 0 0 81301.7 0 13277.4 0 0 0 669619.5 433039.9 0 0 0 521817.9 0 0 0 234953.4 0 415929.8 0 10511.4 1231678.2 0 107652.1 23148.8 0 247536.6 0 0 26920.8 0 862118.7 29206.4 0 109251 0 519403.3 0 0 0 0 0 596887 0 0 0 0 0 254904.1 107332.5 0 0 0 0 0 0 0 27953.3 0 129111.3 0 20457 40754.3 0 708819.3 0 0 45863.8 0 658965.7 0 0 0 0 0 0 0 135032.7 0 134444.7 137218.6 214909 0 1718419.6 0 437870.8 76614 0 0 76838.9 0 0 0 0 18028.2 0 0 292367.1 0 62719.3 287909.9 28390.1 147420.5 0 0 0 0 0 0 0 0 0 0 0 0 298662.9 0 0 23248.1 0 95948.2 0 0 1335310.9 0 0 0 327661.4 189061.3 145582.5 379735.8 487906.6 549915.3 0 94836.2 112527 0 114608.3 0 0 194357.6 280446.7 142703.6 0 70479.5 0 101869.8 0 0 0 0 0 0 117879.3 0 197925.2 0 0 0 0 0 0 0 0 0 0 0 108108.8 0 0 0 127227.9 0 109249.4 121687.7 501290.8 1164769.5 387229.7 585.2857_59.3 C09050 Bonafousine M+Na-2H Unique NA 585.2857 59.3 4 585.3035_178.8 0 599885.4 126109.5 122948.9 0 0 0 45888.9 0 0 259283.6 294505 0 0 133712.2 0 0 0 130499.4 0 0 0 60309.1 40148.9 0 0 565786.1 449952.6 0 311495 0 0 161505.7 0 301023.6 104454.9 32767.4 0 0 0 0 0 145156.8 0 0 334572.8 0 159656.4 179431.3 123611.3 211248.5 321009.1 269093.1 248512.9 0 210680.3 111370.5 0 0 0 0 62036.2 51548.3 0 0 0 0 0 0 0 45929.8 0 0 0 200282.1 257263 0 0 0 0 103376.8 0 0 30077.1 0 0 154844.9 0 0 0 0 108604.4 0 0 31103.3 0 0 700037.3 173370.5 0 631567.4 482708.9 196136.5 0 0 0 0 0 0 0 0 48339.3 0 0 161805.5 0 124115.5 77874.6 0 0 0 136297.8 0 164004.4 0 94191.2 0 0 113628.4 0 84792.6 0 0 68005.6 0 0 0 0 0 0 0 0 0 0 51874.6 95294.1 143576.1 409337.8 299018.4 329284.9 583897.5 80574.2 0 0 0 0 0 0 0 0 0 0 92866.1 0 0 0 0 0 114121.9 0 0 0 0 313259.9 169193.3 54503.4 35697.8 0 0 0 0 0 0 0 0 0 0 260355.2 0 13903 149772.1 0 15562.4 0 0 0 278363.6 189026.2 250058.1 195044.6 109888.3 134094.5 0 0 729366.3 0 102116.2 0 0 136088.3 0 0 0 0 0 0 0 0 0 0 0 0 95708.8 0 0 0 99869.5 0 0 0 0 0 93001.3 0 0 0 0 0 70558.3 0 0 0 0 224928.5 149025.3 265659.9 0 585.3035_178.8 C11954 5-Oxoavermectin 2b aglycone M-H Unique NA 585.3035 178.8 3 585.3443_198.1 77432.5 0 1072214.5 0 146011.3 58395.7 185426 220048.2 106195.8 0 118801.5 63453.1 99231.8 0 57227 0 58214 74896.1 174050.3 0 0 149023.9 185710.4 0 0 0 0 148360.5 121624.2 0 0 279746.9 0 54859.7 0 91585.2 0 0 238612.4 80233.5 167776.8 0 0 0 0 0 0 142580.5 0 0 0 0 0 35464.8 0 162946.7 0 0 0 0 0 0 506536.4 0 0 0 0 0 0 225408.9 0 0 0 0 3807.2 0 0 0 436890.1 116992.3 0 93494.2 0 0 90039.8 32017.6 0 0 0 0 0 0 0 0 0 507504.9 0 292269.8 0 0 0 0 544520 0 0 34553.3 0 0 114328.8 0 0 287623.2 0 169614.4 0 0 0 0 0 0 0 0 98965.4 0 0 0 218948.1 222246.6 0 0 0 0 18975.6 719503 0 0 3810.3 0 0 166421.6 0 0 18700.8 96866.1 0 73420.4 0 0 0 0 82400.9 218257.3 0 0 0 120533.7 0 0 0 0 85741.6 0 403259 0 0 369954.6 0 0 0 0 0 0 162885 72970.2 0 177067.9 97965 69939 0 0 0 139882.7 0 92769.1 0 96605.8 0 0 0 0 0 0 349729 0 0 41058.2 0 0 0 0 99177 99583.1 0 521677.2 49605.8 0 0 0 0 28332 0 0 36878.5 126058 71432.5 0 96370.3 0 596924.2 0 0 0 57700.7 0 393880.7 0 0 276707.4 0 0 0 92556.4 51769.1 0 0 0 53105.6 0 0 0 0 0 0 0 100309.9 0 0 585.3443_198.1 C11969 68a-Seco-68a-deoxy-5-oxoavermectin 2a aglycone M-H Unique NA 585.3443 198.1 3 585.3605_202.6 1895926.6 1610261.8 1644936.8 1439992.5 1466923.9 1535227.1 2087452.4 2097453.7 2205149.2 1210727.3 1021678.1 1393877.1 1990998 2419240 1388083.8 1516604.5 1909032.1 1269936.9 1366235 1638780.8 1162759 1080131.6 1868945 1924149.9 1818710.5 1780968 1772351.5 1433544.4 1491675.2 766309.2 1628497.2 1895171.1 1082229 1177063.1 1786182.1 906976.7 1306866.4 1182029.5 2036095.6 894514 719770.8 462462.8 342024.6 453459.5 689589.9 749050.5 868800.4 777876.2 1250137.7 578005.9 574186.6 641230.2 691055.7 954993.8 2115345.7 1401238 1196620.1 1263711.1 1692118.9 1144184.3 1917137.5 1310733.1 1255947.9 1854379.4 1568083.4 1083578.5 1966371.7 1296646.2 1585157.2 2104660.5 1186497.5 2243967.7 1303914.4 1412815.6 961526.5 905813.9 2684306.7 689495.1 1711241.6 1145257 1371763.7 1302106.9 716266.6 668764.3 965467.7 1863546.6 1416053.5 881206.1 951843.9 921610.4 1861077 1500604.9 1798533.6 1149479.7 656871.6 1135219.3 284620.8 613742.9 703653 1269531 634043.4 809606.8 830421.4 1325352.6 406117.6 1526997.4 934341.7 1062156 864538 1128441.1 1148489.5 476664.5 640888.6 854471.7 768132.7 2016280 1032688.1 1284217.4 1294297 824984.6 1249857.3 872744.1 1624751.9 1333849.6 1033097.8 1696969.3 2215985 1452116.5 1005176.2 1887119.8 1772575.9 1059156.3 1098700.5 682895.4 1441991.8 2443634.4 1608971.1 1738635.6 1008501.5 1983792.7 2176420.3 1404421.6 2006316.2 1915363.2 1723606.3 1189101.7 897407.1 848571.3 1637081.1 1008847.1 1956920.8 1398629.5 1939466 1695231.6 1447469.5 1898213.7 1081280.6 1335548.3 900267.2 1637962.5 953969.4 905666.4 1104293.7 1566531.3 1400027.8 2671186.9 1090124 427411.8 914989.3 1016396.2 1069227.5 763015.9 1023233.8 1368185.3 1329725.7 1439511.6 1189573 1919429.3 1425436.2 1783496.5 569960.4 1868748.3 1132818.6 336594.5 1698779.7 745738.5 1605309 1011952.5 1786423 1368550.7 1081918.6 1310890.1 1154995.9 731018.8 829223.7 1257692.4 1994257.7 2386300.6 855071.9 2139345.9 1513621.3 1529318.7 1212411.3 859809.4 2020791.5 1432467.2 1747627.5 1004843.1 1468400.6 195309.8 1373410 1303378.8 1040825.9 1120690.9 874436.7 1118435.8 657121.7 559918.2 1324328.3 1145347.9 577354.6 612496.3 1368318.8 1445858.9 728663 1018000.9 1100257 1483698.8 426597.5 1196461.1 1045027 1292737 1467722.4 559115.8 1780706.9 1373715.3 1642228.2 1811131.4 1172732.8 1325390 2022490.3 1591244.2 1257586.9 1519350.4 2505331.5 2283642.5 2089760.3 585.3605_202.6 - - - - - 585.3605 202.6 4 585.3865_255.3 766198.2 1554838.6 2206026 1425584.1 117242.3 176050.9 541298.1 596119.1 336024.9 146812 124298.6 277540.3 173518.3 632096.9 116768.7 204854.9 113538.6 89343.4 183259 164874.5 88375.2 149122.9 364939.4 89500.3 167419.9 756350.1 735461 171559.5 50142.5 19862.4 66024.8 279438.8 34749.2 191424.4 491132.7 181695 220666.4 131223.5 394587.4 93511.9 206335.9 71560.2 139732.1 67285.5 66153.4 150919 100687.4 173894.3 356926.3 370355.3 499799.2 488856.6 821116.2 753271.6 0 0 0 159081.8 0 0 132921.6 0 44235.3 0 181181.7 228925.3 241803.6 0 0 0 0 0 0 1163586.9 1032755.8 890311.8 85155.9 225455.4 510571 1110797.9 353759.6 249080.6 319173.2 0 238530.7 383177.5 285068.3 0 154708.8 0 184998.2 114908 0 0 0 289513.7 0 750484 474112.9 689571 834646.4 1759229.2 1139433.3 286950.4 0 84423 316801.4 443446.9 324743.1 339501.1 0 551857.5 0 91951.6 0 171343.2 200298.2 0 182321.2 72093.6 386699.6 0 0 626205.6 292302.8 460950.8 282481.9 83391.9 88431.8 216778.8 36355.8 0 78275.8 88377.7 0 20220.2 101743.6 0 0 77202.8 84208.2 238281.6 300926.3 175999.8 30224.8 275535.3 829262 1060886.5 298541.1 516242.1 801184.4 458670.1 0 142682.6 0 715769.8 0 0 0 0 63729 0 0 0 0 0 0 0 2101.8 0 0 0 0 37079.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279322.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585.3865_255.3 C04875;C07892;C08592;C15911;C20216 (-)-5-(tert-Butylamino)-2-hydroxypropoxy-1234-tetrahydro-1-naphthol;(-)-Dihydrobunolol;Pramoxine;Pramocaine;Echinenone;Hydroxychlorobactene;Nordihydrocapsaicin;N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide 2M-H;2M-H;M+Cl;M+Cl;2M-H Multiple NA;NA;NA;NA;InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N 585.3865 255.3 4;4;4;4;4 585.4315_293.7 4109075.1 0 0 0 0 0 4107672.4 0 0 0 0 4110321.7 0 4102722.1 0 0 4111240.1 4110053.4 0 4110700.1 0 0 0 4106547.4 0 4105723.8 0 0 4115455 0 0 4107687.9 0 4120446 4117111 0 4124095.1 0 4117219.2 4113322.1 4112042.9 4113791.1 0 4111453.1 0 4117191.2 4112151.6 4115737.9 4113486.9 4113837.4 4120005.8 4103200.6 0 0 0 4103656.1 4109087.6 0 0 0 4106225.8 0 4103877 0 4106404.8 4108603.1 4102255.4 4108779.9 0 0 0 0 4104409.6 0 4099410.4 0 4107307.3 0 0 0 4102445.1 0 4110952.6 0 0 4108727.7 0 4108097 0 4113399 0 4103813.9 0 4113941.7 4112923.9 0 0 0 4100865.5 4112768 0 0 0 4055255.2 0 0 0 0 0 0 0 4048668 0 4058570.6 0 4057443.6 0 0 4051742.9 0 4051661.1 0 0 0 0 4076392.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4850470.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3850511 0 0 0 0 0 0 0 0 0 0 4183470.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585.4315_293.7 C16785 PM-toxin B M-H Unique NA 585.4315 293.7 3 585.4847_260 45859477.5 13612653.4 25264113.3 30800599.5 29425734.9 18516513.4 9486729.1 17653107.5 30414429.9 54958171.3 37222811.1 26745229.5 34139329.9 16372511.4 29909749.3 25241854.2 30187104.2 46179227.8 43667658.7 64446273.2 59758199.9 32783685 8224538.5 30835908.2 52252637.1 35556097.8 25550041.4 32060697.6 43186485.2 34172079.3 40845934.7 28550469.8 45488406.5 78028488.2 36376468.2 32026780.6 49021238.8 49308685 7603028.4 42219498.1 0 37252619.3 61942236.9 42941484.7 61022125.3 14500648 40361712 14521619.3 25174475.1 26573014.2 15084601.3 20372360.1 30600027.7 32780664 22536987.8 26708855.1 71905086.6 44641847.5 42322517.4 41123185.6 28678017.8 37633490.3 22368751.4 15788078.3 28558953.4 53613174.5 6190682.8 27060071 55188200.3 67388511.3 50340239.3 49922789.4 22340179.2 42162726.8 39934305.7 25918127.5 9871027 25685435.5 42096974 52727515.7 39201948.1 36798017.2 51799530.1 26789162 24677374.4 3881724.2 34827351.5 13026509.6 37721947.5 50706877.3 7559175 26282404.6 18618730 35730438.2 38475888.9 43366171.2 70840262.2 23973671 20627275.2 8748768.3 8916962.7 19791509.1 14240561.9 10608135.3 67527547.2 42034533.8 38613387.4 25853661.6 65505983.9 51545665.3 13830771.8 30896143.8 38168193.9 25126183.2 71233661.1 12483085 43799177.8 34678346.2 45144586.4 42474731.9 0 49103852 31776204.7 18525008.6 46024488.4 62029866 49883258.3 23012974.5 42171928.4 33531965.2 9928089 62588987.1 43279773.1 46904269 23475766.9 23987102.6 31033095.7 0 41135873.7 61187923.3 11257550.3 32628363 0 0 25546146.1 39388980 33247183.5 26376445.4 12782773.8 18059402.5 26052846.7 29216872.7 0 16403739.5 62190134.8 0 42275165.7 30397553.6 25409595.7 44064963.8 25454846.5 14889060.8 31310157.7 57155451.6 38577624.4 89988793.3 47171843.6 43174901 24197000.3 30042453.4 36452393 18707241.2 22853003.6 30684695.1 25965119 19083877.3 59450672.6 23687251.6 63357381.2 26355200.2 27522888.7 19702227.7 23521741.2 56266178.6 60058132.7 26005454.1 27999668.6 24971426.1 10243432.4 44349323.9 4791263.9 23931095.7 47596512.2 53098360.2 49329184.7 0 36019414.3 33640904.7 15694444.9 11689680.8 19677514.8 27140884.6 59258805.4 49363124.6 15263756.1 34734210.4 46108350.3 26761359.4 13629573.1 33105992.6 30669182.7 41698134.4 43929658.9 14842951.4 42580815.5 31340787.4 79494318.4 45971189.6 29548597.5 26435476.6 71149988.2 41556807.3 24207498.9 25354579.6 47491660.2 36930660.7 26616633.6 20112409.2 50447924.6 28555818.2 67075041.2 46730760 24869273.8 38105969.8 0 39956201.2 0 49646456.1 37995720.4 38734846.9 0 36628836.7 21172123.3 21513633.4 19268269.4 12643808.5 19157595.1 585.4847_260 - - - - - 585.4847 260 4 585.5096_255.1 50792429.4 53460034.1 49386157.8 58325098.2 69855490.2 56271568.1 42558327.1 48166877.1 72963919.7 114450587.3 71168775.6 57490791.6 63123516.6 49908547.7 61842996.7 75909229.6 77346636.7 81545870.3 101554343.5 90077564.4 155353453.6 79643077 43259012.5 55344204.4 95468707.5 57719950 63708110.8 87596512.2 92011234.6 97330720.6 98929835 68800312.4 96363982.7 103024869.8 86906840.5 91437605.8 91094851.9 72908865.3 47775245.2 130267077.1 38789019.5 96460997 140499309.4 94886277 131676260.4 63967853.8 109001116.5 75000075.6 79027374.1 80578458 68889470.1 32540740.8 42264093.4 39912953.1 51106427.7 43162600.3 80547536.9 85164853.7 38400112.5 53198935.3 58937516.4 75817311.4 40368903.7 61190823.8 54289581.7 83717237.9 24014628.5 38014868 83783171.3 79085113 87407058.1 79817121.8 46327517.9 84498926.3 61744282.5 67189504.5 41622340.6 70873150.6 133942089.6 147009201.8 99843775.2 93228133.6 144481143.5 87280105.8 57358800.6 33448383 81801905.9 58334097.3 135840452.1 104365601.6 61964602.6 95873578 87883929.3 86762360.9 150096557.3 136980109.8 230660292.9 85835715.9 84892343 63705944.5 30056333.3 34106346.8 35848178.9 35576354.9 123572667.4 61731221.5 88282216.2 69379009.6 120147987.8 109103655.2 56580839.2 87718520.5 82056554.5 73460793.2 147787589.3 36003655.2 116295337.8 107323145.6 116716964.1 87327084.8 17690502.5 139972324.5 81408751.5 60941817.9 106596076.3 125768616.2 190573309.8 73279506.4 123078920.1 72821156.1 34170256.7 134110413.6 104720497.2 131793128.5 91253955.6 153654267.4 101206491.5 7400537.4 97415572.4 109363462.6 54139099.1 95600784.7 28025854.5 25841090.5 100904046.1 110531554.2 93345151.2 98721512 49799610.4 45445941.2 59591128 68189158.5 98327738.2 73906746 274067166.7 76071697.3 116739474.5 83453734.9 92770999.6 112463521.2 72596233.8 51236344.9 82200454.1 147833609.4 103227592.9 176204103.1 96766342.8 103770464.6 75970727.6 69176720.5 77066183.7 35896669.7 56053602 64152502.1 69198172.4 49216632.5 114604969.8 49054997.4 118442008 59700123.2 76019989.7 47179286.8 50064397.2 108533742.7 85552447.3 74552371.3 74670302.3 54172162.2 47894424.2 80569571.9 17397260 76079253.4 64456864.6 91312625.2 116402774.6 54465819.4 92913029 101400293.2 30502879.4 50874048.7 52535113.9 58852787.6 123333231.6 107117435.4 42507034.3 77151462.7 90410819.7 61843573.9 39335192 101717955.2 83133592.4 93820758.9 95749239.1 63863683 104499067.3 60682413.4 146574988.9 104843651.7 94345857.2 83661904.9 128326211.6 78871591.5 68652706.1 64535396.6 125209426.8 99684519 59164676.5 47402119.7 144636054.6 81065293.5 181590062.1 115201568.1 72988377.8 86174371.6 0 69612341 3642642.2 125815937 86685204.9 85454952 6331629.6 108501538.7 49682151 18626381.1 19037794.6 41272597.8 70543141.3 585.5096_255.1 - - - - - 585.5096 255.1 4 586.0554_192.9 111388 28177.8 101266.7 207642.2 0 98025.3 0 978934.4 33932.4 0 0 53686.4 212626 100967.8 0 0 0 0 0 0 0 0 0 0 0 134746.1 134954.3 0 0 0 0 163493 18950.3 0 302040 43344.4 0 0 0 40513.9 0 0 0 0 45080.8 147462.3 0 391123.1 79918.1 132297.6 0 0 74911.4 0 230185.2 0 0 482508.4 0 0 73728.7 0 0 61934.4 169820.2 0 99407.9 0 0 0 0 0 0 0 175256.3 14565.1 0 0 39378.1 0 0 0 77494.8 0 89912.4 21143.6 1071542.4 19264.3 0 0 564135.1 0 0 0 0 0 0 0 75967.2 0 1009591.9 83025.1 94872.8 0 0 0 0 0 0 310360.7 0 68598.8 0 0 0 0 0 0 0 0 804932.2 0 0 53094.7 0 0 0 0 0 0 0 0 0 88138.8 0 0 0 0 0 0 90923 0 0 0 76038.7 82410.9 87231.6 71316.3 0 0 11480 0 0 63203.1 0 0 0 0 0 0 99373.8 0 0 0 261097.8 0 0 0 0 0 0 0 0 34244.5 670225.7 0 0 151460.8 0 147847.2 0 0 0 0 0 0 115309.8 0 0 0 0 0 0 179659.6 80809.5 102409.7 87684.3 671368 0 0 55992.9 0 0 0 0 0 0 0 162204.6 0 0 0 215622.8 0 0 0 68301.9 0 93850.1 0 0 0 112719.6 48294.6 0 0 0 0 0 0 0 0 170546.4 0 0 0 184015.1 0 0 0 638065.4 0 0 0 0 0 11359 586.0554_192.9 C01222;C05344;C14830 GDP-4-dehydro-6-deoxy-D-mannose;GDP-4-dehydro-6-deoxy-D-talose;GDP-4-oxo-6-deoxy-D-mannose;GDP-4-dehydro-D-rhamnose;GDP-4-keto-6-deoxy-D-mannose;GDP-4-dehydro-alpha-D-rhamnose;GDP-4-dehydro-6-deoxy-alpha-D-mannose;GDP-4-dehydro-6-deoxy-L-mannose;GDP-4-oxo-6-deoxy-L-mannose;GDP-4-oxo-L-rhamnose;GDP-4-keto-6-L-deoxygalactose M-H;M-H;M-H Multiple InChIKey=PNHLMHWWFOPQLK-BKUUWRAGSA-N;NA;NA 586.0554 192.9 3;3;3 586.2657_53.8 0 0 0 0 311038.4 0 91641.6 71140.5 151474.6 299583.2 0 0 206119.1 297487 638001.2 0 130119.4 328018.9 255160.7 58532.4 248199.1 0 0 108780.9 60511.4 0 0 0 154840.9 0 163637.1 101790 118543.3 266793.9 299603.3 110811.4 0 70888.5 0 364911.1 0 0 282867 80957.5 107799.6 66719.7 0 0 0 0 0 0 0 0 114922.8 77825.1 196869.1 84407.8 193046.2 0 150538.6 74659.9 0 0 202183.5 202832.4 194282.4 0 184728.2 211540.2 0 0 302237.7 0 0 0 0 290628.5 0 151872.6 0 180665.8 222651.9 0 370800.5 158719.4 247042.9 0 0 0 0 89162.7 0 0 0 273761.1 163017.8 0 0 0 0 0 0 149277.5 222051 0 142494.5 115386.8 0 162400.4 334770 0 551132.5 0 39150.1 232068.9 205754.2 0 0 92610 427522.2 0 101227.6 0 0 217067.2 122513.3 51219.2 145769.8 0 105559.7 474344.9 0 0 73823.5 253021.6 201467.5 0 0 0 133469.6 0 371500.4 77122.3 144180.3 374808.5 0 0 0 0 0 0 0 154365.3 0 0 0 0 0 98220.2 162150.3 0 0 90546 365859.2 0 0 0 61671.4 0 84278.5 0 252822.1 0 0 635730.6 120279.2 0 0 99512.4 0 115948.6 108839.4 250292.8 0 0 153319.5 0 186021.6 163279.1 0 0 0 224182.2 366595.1 155804.3 0 0 0 0 0 0 462893.4 0 276484.3 0 90389.5 111139.8 0 77306.1 0 0 206613.3 0 0 109511 0 502536.2 0 138979 392916 79827.8 0 0 0 122705.6 0 0 0 320346.9 329155.1 0 114401.9 0 0 104036.6 83241.5 163526.5 0 92815.1 133995 0 139017.6 0 0 0 0 586.2657_53.8 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M_[+2];M_[+2];M_[+2] Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 586.2657 53.8 2;2;2 586.3152_192.7 26873277 16971904.8 29987042.9 27219129 8109205.4 27550274.5 7277204.5 39562416 18319366.1 14341633.8 9313714.3 17697471.6 17001161.6 28226904.9 15841655.2 20242231.4 6799158.3 12933976.1 23292377.4 13328798.3 4835986.2 21876810.4 6633188.1 10556605.6 16464992 29501575.1 34856686 15460442.4 21944401.2 8388709.5 7419901.1 42076167.1 19158636.9 3618089.2 55934797.5 17868968.9 10210073.1 14009269.9 17735555.3 28379508.6 14476641.7 20937145.3 12105325 11609986.8 12402865.6 31320809.5 22450426.6 15400987.3 27823879.9 25056353.7 16857723 13823022.5 28898823.8 28111714.9 38222427.9 15939502.1 18346305.5 23152911.8 6045482.5 15214622.9 38781214.1 8335929.4 12667328.2 34723953.7 42629406.7 10226541.1 37926032 5854534.2 6177366.6 4296439.4 6817650.6 15367059.3 7693084.4 12612577.6 27441272.1 30020522.2 12515480.2 7787933.9 25513925.8 14500664.6 12408374.6 12870761.3 26609500.8 7970965 23715176.6 36595790.9 20941068 25443611.6 18451119.6 4014828.2 30114141.4 12795556 23708234.7 13547933.4 8055382.6 27232742.9 18357047.4 24887347.6 26904911 16849703.6 18891966.6 28820416.3 28985533.2 20937637.3 10769849.8 10681963.1 7507135.6 20873636.7 9282985 18323303.7 11058760.3 47547577.3 12352721.9 9053974.8 8246457.3 17658061.4 24147382.6 14973508.3 21882581.4 11898115.8 18719523.3 17219473.2 18983432.1 28436511.1 13062831.4 31568991.5 15340491.4 15442959 7096835 17462620.8 6895387.3 17489982.5 22237559.1 60665635.1 6742293.9 15645180.4 7351155.6 0 11428836.9 9908391.2 27740538.4 22132053.2 18986972.9 19982484.5 32163300.9 28757145.1 28593066.3 26732712.2 14587845.7 16060543.2 26144445.9 26351872.3 11080534.6 24694508.4 11861333.2 17266292.1 11400189.6 15655420.5 11752903.3 42561040.6 27067910 15491509.9 10703371.5 4713838.1 44650434 16880917.2 5881222.9 8714444.2 9318824.2 10647573.7 3963275.7 10154192.5 23483520.4 24377789.9 27090874.9 14718844.2 10422470.4 42828167.3 25715703.6 34355045.3 9380017.2 10501343.3 8373269.2 14913568.6 15982515.2 13910686.5 38208091 11913923.9 25177173.7 15019655.4 14075424.6 11162517.7 17590235.8 19867677.9 32382839.4 33294595.8 31764029.6 30503747.3 16214968.6 17194422.5 21272701.7 25691292.7 18668384.3 15535420.1 22068842.9 19712239.1 11292133.9 15533864.1 27934175.8 6080000.8 11571558.5 12871285.4 52165580.8 9779997.4 11693770 13030752.3 28710056 7859935.5 33784302.5 22452874.6 15194494.8 11947902.5 25040920.7 23375708.4 13611674.8 21536420 21432697 11665895.8 7956070.8 10887974.9 7503382.1 11324111.2 42301822.3 7638010.4 24747238.7 12343212.6 52582110.8 23844759.6 7017149.6 12820732.2 32000968.8 11963772.9 13811089.5 24486828.7 21884064.6 17753566.1 24199039.2 586.3152_192.7 - - - - - 586.3152 192.7 4 586.4888_261.7 17675775.2 4738956.6 11266622.6 10818256.6 12456237.8 10865153.5 3093984.6 8622483.7 15585903.1 34159465.9 16045767.9 11542650.7 14306068 6192606.8 13008691.5 12590920.2 16934453.9 21071085.7 21435782.3 29170648 24272147.7 13689825.7 1291695.4 14716660.3 21458559.9 11854107.5 9609258.3 14259921.6 12169721.6 19408586 16161974.7 10747518.2 23532044.4 33733315 10554357.7 17470296.3 20005744.1 20202720.1 822071.5 25124603.2 0 12390749.2 14366319.7 16123766.6 14571461.1 4124553.9 14632158.2 3385482.5 9248349.7 7424130.3 3953647.8 7683208.6 10324872.2 11218319.6 9155690.6 12255607.6 27970460.9 17200596.7 13187463.4 15222713.3 11649964.7 19275227.5 10721745.7 9364781 6273364.4 24917276.2 2750265.3 7285278.3 21680906.7 39213265.1 16322073.4 25904675.6 10347356.7 20994625.8 13496563 12420232.3 3942356.8 10227201.2 0 0 14590412.9 0 11764539.3 12532582.6 0 0 12606753.9 5163339.1 16184818.6 20072631.7 0 12198688.7 7802721 16364756.8 18872645.3 16649060.7 23643695 7790316.9 6363402.5 3559162.1 3946154.4 6112461.2 6138363.5 5101511.2 35483226.9 16235340.8 15822914.3 10119742.7 27445362.3 19162069.7 6400088.9 12158113.3 13828665.6 9733448 38647755.1 5413047.4 18715457.2 12237558.1 17605577.2 14983801.7 0 17194708.1 21571737.3 7067679.6 18490247.4 23001006.5 25704710.5 8846348.3 15143000.9 12376319.7 0 23230858.2 14376897.2 16989337.5 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1963798.2 2373850.9 3928163.4 1894111.2 2831456.2 3412695.1 5013365.1 2894081 3601610.4 2355157 2512428.8 1595949.1 4133391.3 2406338.3 3029028.4 2529576.4 2963377.2 4454031 2934425.2 3213403 1704730.8 1713255.1 2751035.8 2806840.5 2306296.8 5464171.3 3451858.6 2378759.5 0 3803987 3396726.4 3027253.9 4423286.1 3263523.6 2541124.4 2352183.3 2138918.4 6701750 6594206.1 4872249.6 3226490.8 586.8111_25.3 - - - - - 586.8111 25.3 4 587.2877_77.3 0 104204.9 87384.6 47237.4 0 0 0 0 112994 0 0 0 0 0 0 0 0 42674.6 217751.4 0 0 0 0 0 0 0 0 161486.9 0 0 0 0 118383.8 0 0 127097.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116640.4 12908.2 87910.5 65723.3 0 0 0 150678.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80100.5 61229.7 0 0 0 0 110294.1 0 0 0 0 0 0 0 0 0 0 243227.3 0 0 0 179212.9 0 0 0 93255.6 101487.7 0 0 0 0 0 0 0 0 0 0 0 0 51157.9 0 0 0 0 0 0 0 0 0 396185.8 223606.9 0 0 0 0 0 0 82092.8 0 0 0 95699.5 0 0 0 0 0 0 49970.4 0 0 0 88750.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69689 170575.2 0 0 0 0 0 0 73122.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144543.4 0 0 83837.3 0 0 87752.1 0 0 0 0 0 0 320200.9 82357.1 0 0 0 88741.6 0 0 0 0 0 0 0 0 0 0 0 0 221545 0 0 0 0 0 11425.4 0 0 0 0 36129.2 0 0 0 0 0 587.2877_77.3 C05795;C19704 D-Urobilin;Dinoflagellate luciferin M-H;M-H Multiple InChIKey=DOKCNDVEPDZOJQ-MBTHVWNTSA-N;NA 587.2877 77.3 3;3 587.3185_192.7 2925218.3 1836981.6 2397133.1 2455481 628697 2387773.4 488596.2 2902393.3 1907799.5 1594541.6 744927.4 1256610.8 1505832 2898553.3 1564212.5 2131916.6 743238.3 1415236.6 1763982.3 1037727.3 638065.5 1627833.5 434640.7 1252245.8 1222220.8 3932528.6 2599319.6 1138647.7 1630725.4 588224 518072.6 3197549.1 1535636.1 275474.6 4139641.8 1446049.6 1155918.3 1587209.5 1263408.1 2264995.8 1438061.2 2651449 1065082 875886.2 1085110.2 3833523.7 1599747.7 1074694.5 2155559.8 3203674.6 1487824.7 1310727.1 2328688.4 3153354.2 3134446.6 1309565 1610930.3 1881207.7 488775.6 1254925.2 3182546.5 662386.8 1209066.1 2806775 3541206.9 838080.5 3123399.1 523749.9 492874.5 374475.9 606942.7 1950435.8 633365.2 1117238.9 2421856.3 2458976 1457754.1 650605.2 2091081.8 1201282.9 1007984.6 1055243 2186595.4 640091.9 1936382.1 3032663.2 1849008.1 2149272.8 1509164.1 311361.9 3792808.2 1046207.1 3024290.6 1127622 660224.3 2269747.4 1533426.3 2325916.5 2183676.9 2197132.3 1545814.5 2329102.7 2350669.3 1678770.6 868079.4 855404.9 821507.6 1806371.8 711804.3 1606990.7 943180.4 4105953 1039497.1 773740.8 619376.6 1393252.9 3160701.7 2179481 2625190.2 1078717.3 1574199.2 1376495 1521649.1 2480018.8 1125973.4 3683523.9 1755843.1 1243734.5 556614.7 1385362.7 520322.2 1370384.7 1799739.8 4941705.1 522024.4 1266279.3 809065.9 0 1025163.2 768484.4 2281373.8 1779635.7 1536463.2 1612418.2 2663683 2335923.7 2382215.9 2277964.8 2465290.6 1446453.6 2267245.2 2154030 872798.3 3049707.6 926325.9 2995120.4 874511.6 1792208.8 995661.2 3442127.9 2170725.2 1201643.2 833551.4 503881 3686715 1473877.4 489733.4 656166.4 792970.1 844301.9 281545.3 874308.6 2011306.5 2277064 2220586.8 1169751.8 802760.2 3521506 3314334 2839556 1095814.7 832342.1 877961.6 1618124.6 1213868.3 1046278.6 3267999.9 981957 1971480.6 1374384.7 1098065.6 925374.7 1367390.6 2365249.4 2633849.1 2790768.3 2791121.2 2756603.4 1472480.3 1401522.2 1999694.4 2857820.2 1482293.9 1252532.3 1779892.7 1582042.9 936509.9 1267024.8 2209266.6 538433.2 946058.1 1056781.2 4075561.3 858274.9 967385.3 1816604.6 2229922.3 676762.1 3873094.1 1779043.7 1230608.9 972089.5 2014344.2 1912783.1 1101183.5 1704298 1699575.1 951007.8 671011.2 937533.1 989305 1017548.4 3235942.2 660733.8 0 1065737.9 4304043.6 2697146.1 930263.6 1168718.8 2451096.1 1258486.2 1127766.8 3577489 1979596 1502601.5 3288937.4 587.3185_192.7 C11955 Avermectin B2b aglycone M-H Unique NA 587.3185 192.7 3 587.5071_257.5 6790727.5 3501348.5 5956217.7 5331565.2 5448597.3 4497428.1 2534491.4 4324670.1 6352258.5 19822445.5 8087639.3 5722882.5 6621786.6 3570991.7 5431345.5 7599833.8 7824340.2 11506386.3 11103905.1 16968301.9 22824943.7 6443975.8 0 7243340.4 11497566.1 9330341.5 7910598.2 9099506.3 8910513.8 11729770.9 13089414.6 7979704.3 14311709.2 14754162.9 9269550.5 7933220.2 14258752.1 10477109.1 2400921.5 14798344.6 0 9406486.1 18627974.9 11907023.2 17713999.2 3892335.4 13744308 5459384.3 9158164.4 8854669.8 6331136 4803680.4 7397629.9 7364042.3 6380129.4 5568448.4 18406244.4 14290205.7 5835005.1 8179832.5 8075071.3 11615260.7 4634581.4 5686895.1 6182305.4 14527306.4 1904971.3 5254439.3 11267526.5 14049172 10341665.4 12338562.9 4247533.4 11052905.8 8481568.3 9259667.5 2384855.1 5747228.8 15831864.3 16376141.9 8514276.2 9548067.2 14216182.4 7864771.6 6692545.3 1424290.2 10075252 4763990.3 12641036.1 11469404.7 3948616.1 9588694.4 8292892.3 9313821.2 14750530.5 16029870.3 28897999.4 8615193.8 8028711.6 6607160 3300383.3 4591015.1 4634134 3209960.7 18334672.9 7764110 11023612.3 7909043.8 15785923.2 15938261.6 6104287.9 9264589.5 11531286.3 7391646.6 23592024.1 3543439.6 15530970 12420898.4 14076664.4 10681500.2 1060484.5 17652453.1 9401540.6 7543110.2 13036956.8 14616100.6 18728780.9 7540147.3 13282888.3 8312479.9 2694804.2 17332319.3 13413187.8 14303114.6 7213382 13646866.8 9516634.3 0 11512356.4 13790719.8 4950700.3 10041835.2 2038841.9 1774306.7 11686472.8 10695654.6 9831073.2 11701309.8 4492234.4 5667080.3 8148273.3 9154765.2 9766242 6076966.1 30791048.2 6002166.2 12541161.7 10546775.9 10213333 14476041.6 7420798.2 5165505.5 10011677 16410003.8 12966085.7 25158776.8 13223988.2 13306966.7 7962886.2 7048872.8 9284454.6 4189707.8 6100404.7 9372436.5 9204866.3 5263484.4 14225987.9 4859387.6 14282639.7 6687695.5 8074347.7 4881356.5 4845326.8 12640749.4 13722420.8 6613017.9 7757898.6 5726277.8 5158990.8 9737437.8 1431316.1 6783621.3 9306139.8 11946309.7 14229442.4 4955774.2 11326208.3 10551826.9 4543146.8 5266167 7660648.3 7566686.3 14688221.4 12531821.4 4825148.4 6894320.8 12424524.1 7004466.6 4964117.6 8604118.2 7273893 8975097.3 10500699.8 5082877.3 10457239 6508591.3 26155167.7 12464154 9067752.7 8930935 19940987.8 10903139.3 6905966.8 7957179.2 13950685.7 12837264.6 7216761.9 5426267.4 14762899.6 8787612.8 20828029.5 12546819.2 6924310.6 10895265.7 0 8766283.8 717514.4 17231343.7 9359710.5 10358632 480809.9 11813066.6 6032995.9 5875540.7 5400726.1 4632277.5 6724270.5 587.5071_257.5 C08366 Sterculic acid 2M-H Unique NA 587.5071 257.5 3 587.5163_254.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939457.4 0 0 0 0 0 0 1818096.3 0 2118734.7 0 9681071.3 4246398.3 0 0 0 5298613.9 0 0 1579706.3 5679616.6 0 0 0 2599337.4 0 5740852.4 0 0 3746176.1 0 1724960.1 2293461.3 0 9194869.5 3446297 5412767.5 6833480.1 4314598.5 6442479.6 428258 4122347.9 2354821.1 8358014.7 5411955.7 2352598 6706036.8 5743148.1 5691336.6 10479972.6 10152406.5 14406270.4 4171149 3952212.7 4310544.5 877500.5 874154.4 1317174.5 1079357 7420863.7 3908918.8 4874568 4108706.4 8889241.1 9704280 3392221.3 5616739.3 7264456.8 4448628.3 10797376.5 1614447.1 10006637.2 6660353 6382913.3 4901548.9 0 10696176.5 5744192.6 3631870.5 7944363.5 6117544.5 0 5178471.4 9830686.5 5157124 1020241.1 12302947.7 6834220.6 10263868.9 5333840.5 11445111.9 4635132.9 0 5966960.2 8193835.6 2301959.1 7865534 955350 618005.1 8130043.9 4856329.4 5743513.3 8483117.9 2082531.3 3152373 4498471.2 4058650.4 7668992.4 4730898.5 22301823.4 4259691.6 8229618.4 7171322.8 7082298.7 8843843.4 4543506.7 3284723.9 5379192.4 9051139.7 6876635.6 14676142.2 7974835.6 7352599.8 4055532.3 4271288.4 4820686 2849099.3 3877120.8 3985499.3 6307547 3482324 7143443.6 2844800.7 6520716.7 3043846.6 5479172.8 2762861.5 2139269.5 5610190.7 5150172.1 2994987.5 4631206.5 3782505.1 2193832.3 3826833.6 1030974.9 4137163 4278325.1 4586611.6 8088667.7 2929879.7 5801141.6 2937453.9 2102917.2 2507940.7 2150337.5 2383258.7 6462767.7 7186421.1 2543491.7 2582823.8 7949657.4 4652715.8 3150218.4 5681703 4749482.1 4556500.8 7708619.3 3488008.1 6640759.8 3025413.4 11847995.3 8603580.6 6860087.4 6144328.2 9080245.9 6774932.5 3346179.1 3831968.9 5140343.2 7953828.2 4315857.1 2467539.9 10486775.4 4990260.7 14797369.5 9111499.2 5215506.1 5327736.3 0 4680782.8 0 7256539 3906137.4 5951719.2 0 9912234.1 2427719.7 2001287.9 2104786.2 3247458.9 3884478 587.5163_254.1 - - - - - 587.5163 254.1 4 588.0603_202.5 0 0 0 0 167749.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201894.6 0 0 0 0 0 0 0 0 0 0 112932.2 127982 0 0 0 0 0 0 0 0 0 0 0 0 106533.8 0 0 0 0 0 0 0 0 0 0 0 603204.2 0 0 0 0 0 0 0 0 0 0 0 347798.6 0 0 0 95310.6 0 0 0 119203.8 132126.1 0 79838.2 95693.3 44413.8 0 34579.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106017 0 0 0 0 0 0 0 0 0 0 252862 226343.7 221671.4 223166.9 519055.1 138923.2 305234.3 231513.5 117848.6 254016.8 268279.4 305917.9 22946.5 153540.8 0 176877.3 159587.2 792538.4 104334.4 158188.5 148960.6 120144.9 84087.2 0 337505 0 0 65294.5 308101.7 17490.3 56468.5 53101.2 0 399670.5 345767.1 189787.8 32938.5 0 176526.7 170324.5 362579.9 247144.3 123768.7 243473.2 80035.3 78294.9 229583.8 53116.5 183974.3 87854.7 0 72658.2 0 0 236146.8 200878.5 250374.3 147159.6 259021.7 128962.2 182772.7 199210.5 0 97723.2 0 132700.5 171248.5 76276.9 281911.9 0 426669.1 0 203013.4 89354.5 150430.5 0 0 0 0 0 0 0 71522.6 111532.1 0 0 0 0 49966.8 0 0 516228 0 0 0 0 0 0 0 0 0 436040.7 0 0 56095.6 0 0 588.0603_202.5 C04613;C19823 UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M-H;M-H Multiple NA;NA 588.0603 202.5 3;3 588.0692_202.2 1043972.1 1069367 1393541.9 1552209.7 712274 864556.2 459966.8 1170865 863517.6 1195556.8 442947.7 1145297.2 800215.1 1447846 783717.6 1253382.3 764483 740344.9 1112631.1 1132024.8 582223.7 125532 526820.6 1083377.1 829577.4 1849336.9 1615391.3 1017124.8 363123.3 632520.7 759658.7 1223742.8 779527 532876.9 2154709.3 678601.4 804221 721174.5 1053756.7 1180811.8 925859.2 1030039.7 808241.5 1219096.8 1038381.9 972740.3 1308190.8 686876 1506395.8 1750690.4 1143136 976378.6 1338755.2 1439003 1365008.3 590533.5 1025899 1132455.8 446276.1 759856 1295241.3 621981.6 660031.9 1401648.4 1264454.4 818804.3 1208454.3 683961 391305 444186.8 496444.5 725004.3 693252 688105.1 1865619.4 1587387.4 664062.6 714402.2 955389.4 976801 918363.3 906561.8 1615406.7 330345.5 1668391.1 1142304.3 1407144.9 1443485.4 1062040.3 474368.1 905828 909499.1 986486.7 787503.5 375268.9 1074877 891162.9 1672316 1662711.7 1217786 972551.9 1514183.3 1615200.4 1015985.6 824647.1 719811 444615.7 1513923.4 300676.3 1742856.7 579055.8 1448149.2 732284.4 942245.3 578869.6 1631690.5 1269060.2 760134.8 1598810.6 842281.8 1205427.2 709203.9 839663.3 1687635.6 951642.9 909088.5 1337407.2 703874.7 457701.7 1196865.2 500203.4 936935.5 1057324.3 1483003.5 371345.4 860885.2 393940.3 0 850887.3 588408.1 1367206 1401995.1 1069572.4 890648.2 1454901.7 678470.9 1322098 1407139.8 866628.6 1053190 1315701.5 1257185.3 391711.1 1247657.2 704523.7 989669.1 642016.4 874206.3 687176.2 1064046.9 1055442 799688.5 558657.3 575770.2 1763585.6 1977551.4 467843.2 511084.4 650285.1 638440.2 557040 508669.9 978098.5 1409346.8 1390265.1 1481534.9 438407.5 1204443.1 1227604.8 1340420.8 737732.1 1394684.3 578814.7 1512516.7 552159.7 956528.8 1630055.1 628397.5 1179417.3 1025511 823899.5 848534 614960 664020 1459351.5 1365917.7 1759057.2 1437028.5 1083335 1191811.9 1385562.2 1808301.5 1389402.1 727203.5 970335.6 1437705.1 571141.7 780579.2 1376491.5 185653.1 579561.8 753327.7 955639.6 470324.5 516032.9 666278.8 1405298.7 908522.2 900200.6 869989.1 1590506.8 845292.3 1722509.5 1573297.8 668889.2 1080785.5 663135.5 495204.6 734221.5 934205.5 927784.9 1001690.9 1042566.5 692784.1 0 664615.7 873643.6 1268889.1 465097.1 631300.8 1147277.4 650752.6 1429663.1 1660913.7 1634784.7 1297113.6 1265773.7 588.0692_202.2 C00325;C00498;C02977;C03117;C04613;C05386;C06192;C19823 GDP-L-fucose;GDP-beta-L-fucose;ADP-glucose;Adenosine diphosphoglucose;GDP-6-deoxy-D-talose;GDP-6-deoxy-alpha-D-talose;GDP-6-deoxy-D-mannose;GDP-D-rhamnose;GDP-6-deoxy-alpha-D-mannose;GDP-alpha-D-rhamnose;UDP-2-acetamido-4-dehydro-26-dideoxyglucose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-alpha-D-xylo-hex-4-ulose;GDP-6-deoxy-L-mannose;GDP-L-rhamnose;ADP-mannose;APD-D-mannose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hexos-4-ulose;UDP-2-acetamido-26-dideoxy-beta-L-arabino-hex-4-ulose M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LQEBEXMHBLQMDB-QIXZNPMTSA-N;InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N;NA;InChIKey=LQEBEXMHBLQMDB-GDJBGNAASA-N;NA;NA;InChIKey=WFPZSXYXPSUOPY-RYRBFGMPSA-N;NA 588.0692 202.2 3;3;3;3;3;3;3;3 588.3208_197.8 896143.6 1522751.7 1379889.2 198783.9 231438.4 357692.6 1563845.4 1060102.8 979504.4 2583281 2949805.5 2707573.4 536371 679809.8 1145819 725622.2 544270.7 1430244.4 1839770.4 1867894 427538.1 1344178.2 277389.3 336940.6 1799963.5 1721275.2 2941983.8 5520423 686476.4 346520.7 2597222 1485590.4 1536667.1 1242762 2979134.1 2699342.5 855291.1 1796777.3 1196938.4 2301306.1 374361.3 2199044.3 1512769.8 777336.5 639414.4 257155.2 1383426.2 2476245 4538236.4 3040213.8 1107688 2867160.3 2618915.4 1085068.9 686866.8 2592310.2 3777893.5 1192824.2 67057.2 527818.7 1180977.8 527605.9 1998230.3 1323588.3 4952719.9 1208592.4 788531.5 373194 1047192.4 3711.3 2968474 442977.2 2069483.6 492974.4 2526058.6 988770.8 2046866.9 2198104.5 2298968.6 4958771.3 1199248.2 2200216.1 1226471 408586.6 912279.1 907298.6 333399.5 2045672.8 422072.8 319069.5 1946661.7 757729.8 1265841.5 2902540.5 1618598.6 1534516.9 760715.8 1182681 1636266.3 1533896.6 1106607.8 2614931.5 1819445.1 659137.2 2859799.4 1009860.2 574861.6 3141370.3 293470.5 632340.8 857767.1 1055262.4 3718667.3 5391680.3 904183.4 1756100.8 682540.6 1119563.2 737211.4 1513153.8 383251.4 795984 1333581.6 3220587.5 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4812594.1 3923982.2 2210367.1 2246837 4549838 2282706.9 2484030.2 1877890.2 17020065.3 2991839.7 8107544.4 4700517.2 4013302.2 6630126.8 1628984.1 2790957 5416631.2 14614036.9 4808657.5 14219534 6324006.8 9217240.9 3320999.9 4482197 8234905.4 960493.9 1870606.1 3624022.6 4150303.9 1948557.2 10074959.9 3693277.5 15469797.3 3685069.7 4934221.9 1368319.4 2908999.8 14041005.4 10675845.5 2804099.3 4083130.3 2605305 2189176.8 10804554.1 0 2252741.3 8989793.9 11950250 6363520.1 1656703.2 3638937.5 7097017.1 1028064 1995816.2 1764164.4 4393620.2 7359295.7 11881661.8 1413060.4 5029896 8005021.1 3119658.4 1773905.4 2691303.2 2399114.2 4830860.2 8350118.7 1827961.4 6767702.4 3311793.7 16837499.2 7476618.9 3472343.6 2231830.1 20787035.4 7344666 3391963.8 2163163.4 8008871.5 8879103.4 4488574.7 2267729.8 9434851 1896281.9 11151608.8 5297376.7 2976809.5 8017932.1 0 4692152.5 0 9693272.9 7133921.3 6077685.4 0 8909722.6 4757349.4 1817096.9 3962984.1 919486.6 2425695.8 589.5177_278.9 C17566 Coixenolide M-H Unique NA 589.5177 278.9 3 589.5707_21.3 0 0 0 371404.1 578686.9 1749398.1 1564571.5 0 1358041.3 0 1525390.2 1326796.7 1033815.6 1272112.3 2706108.3 1544263.6 1002717.3 1530267.8 1901749.3 2825022.4 2740718.7 2605810.6 1503609.6 1480724.3 2047555 0 0 559182.5 3336863.7 1932896.8 5932449.1 1875292.6 1953402.2 1518114 3199523.3 3293406.3 2257636.9 1167913.1 637666.6 1403514.9 2635173.2 1696083.2 0 746982 1040027.7 0 1153939 687531.9 0 0 0 0 0 0 587348 1642335.6 0 1581798.4 4732701.7 0 2267676.8 1470494.5 0 3194344.1 1184067.8 1134654.4 5033074.9 1701783.1 2768044.5 1956729.9 1015799.8 1643541.2 1789848.8 1550399.6 0 0 1069465.3 1442516.2 2319449.1 550729.9 2745575.3 1171917 1696384.7 1246345.8 559478.5 3646384.1 1754413.5 1600153.7 1181896.5 0 1185316 1201488.6 0 1850530.5 819807.9 0 2141026.1 0 0 0 0 0 0 3043946 0 0 1926964.4 0 0 0 1757916.8 1587760.1 1630364.9 0 0 961052.1 2106854.7 0 1645319.6 0 721756.1 2482469.5 1747160.6 0 2854049.2 0 0 5520762.3 1890431.7 692928.2 0 2470831.5 2857185.6 2116360.5 778817.1 617299.5 932756.7 0 995058.3 0 1096431.3 1757978.6 0 488202.7 1799752.7 0 0 0 0 0 0 0 284053.1 1267281.7 0 2329122.5 1759591.5 744987.7 847824.9 2142928.3 1783634.5 405938.9 300900.7 0 2903565.3 3476445.5 0 2786617.7 2937633 2090085.7 2590566.2 1852273.9 1058373.9 0 0 768642.3 0 995785.7 2168406.5 1382580.5 1288937.4 1193328.8 1830739.9 2858268.3 0 2397374.3 936250.6 600121 4800960.9 2486139.5 2560725 1174872.4 0 0 2074079.2 0 0 0 0 0 0 0 2008924.9 0 6697595.2 1608795 0 1356429.1 911013.2 1543189.5 2987594.1 1332747.2 0 1500771.8 1639148.5 1282320.3 2026268.4 2323687.1 2205061.2 1217674.6 0 1872113.8 0 614440 2142401.2 1294171.5 1753291.5 1611718.5 1698130.7 4332648.8 1571261.8 1089902.5 1316391.9 1518278.9 0 1680742.2 1497565.3 1374607.3 0 2118547.2 1665261.4 1681574.1 932578.5 0 0 0 1358546.6 589.5707_21.3 - - - - - 589.5707 21.3 4 589.5968_202.1 0 0 375449.3 213630.8 0 0 0 0 0 0 0 278002.5 218746.9 0 0 0 0 0 0 0 0 0 0 0 81314.2 342221.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254191.4 0 0 0 0 250237.2 0 0 344344.7 180259 205347.8 133274.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361183.1 0 0 0 0 0 0 0 318042 0 203912.6 0 0 266243.7 178875.8 0 0 0 0 0 0 0 0 0 385640.5 0 185187.2 333472.9 365176.7 245919.6 0 0 0 0 0 387138.9 0 0 0 0 0 189701.7 192240.8 0 0 104127.7 224796.3 0 0 272995.1 0 0 0 0 0 201785.8 0 0 0 0 0 0 0 0 0 0 335870.5 346114.2 219582 180883.1 418798.6 0 370879.7 268728.4 215725 191089 259338.6 0 0 0 0 198741.9 0 148948 0 272099.5 179598.1 106813.1 0 0 499386.4 0 0 0 0 0 0 0 0 375042.6 0 310557.5 0 0 0 336916 0 270829.6 0 0 0 198858.5 288084.1 0 253331.6 0 0 0 0 0 0 289320.5 0 218424.2 250665.1 291967.9 0 0 257479.9 0 0 261458.2 0 110809.5 223074.7 0 0 0 0 0 0 0 249196.1 143265.3 0 0 308224 0 0 305832.9 0 0 0 0 0 0 193510.4 0 193314.3 0 0 0 0 0 0 0 233610.7 0 312433.4 403754.4 0 0 290772.5 589.5968_202.1 - - - - - 589.5968 202.1 4 589.9689_207.6 1061841 1847061.1 0 0 0 398601.9 0 0 0 0 699899.9 0 0 166100 0 0 0 0 0 0 0 73858.3 1487895.8 0 0 281982.3 0 0 3590.9 0 0 0 0 0 11839.2 0 0 0 109245.6 752271.5 0 0 0 368157.1 0 0 0 0 0 382865.2 804040.7 308059 46150.6 66314.8 116411.8 108341.9 0 329775.7 0 368665.5 631122.5 565116.7 101808.9 192964.1 187645.1 0 229111.1 0 0 0 298315.8 0 195265.2 0 76709.5 959652.8 171537.2 124155.3 119316.7 33239.9 500533.3 0 132935.4 0 170754.9 244134.9 246430.9 238396.7 0 0 145635.6 337180.6 384124.4 780005.1 0 147637.5 0 105803.1 103163.9 98095.9 145416.1 203308.8 96302.5 62361.6 271736.4 249520.6 187583.8 123318.1 55917.1 226801.1 62620 394807 0 241142.9 202476.1 261943.7 523871.6 252183.7 176291.4 89763.4 110389.6 334369.1 203899.3 486478.8 692392.7 99641.7 584959.4 148635.8 133224.8 182712.6 156099.6 1706865.4 418525.1 245965.9 67667.6 75380.8 384944.6 44871.1 0 249469.4 121224 156664.7 101344.9 298487.6 155461.3 226533.6 58853.7 457035.7 132205.5 102910.1 59022.2 161692.2 401984.3 0 0 415587.2 0 0 0 0 44442.8 48804.8 0 0 86128.2 82245.6 0 0 75317.5 0 0 187452.2 0 74941 58938.7 119635.4 0 2220589.7 0 0 0 52385.2 0 0 0 0 133197.8 195212.4 0 0 1526040.7 0 83751.9 0 0 151467 161540 59297.3 42086.7 53814.3 59153.2 144359.3 0 0 69221.4 0 0 0 229880 0 0 42334.9 49622.3 0 0 0 0 0 0 0 0 0 111303.7 133153.9 0 53004.2 2199463.3 0 0 544467.1 0 0 0 0 0 0 52953.4 216956.8 0 0 54849.6 0 0 0 698196 45664 0 589.9689_207.6 - - - - - 589.9689 207.6 4 590.0832_212.7 0 0 0 0 139394.7 0 0 156522.3 0 0 0 112165.3 0 0 342974.6 0 0 0 0 116481.5 0 0 0 0 110223.3 0 0 0 0 0 138075.1 197994.5 0 0 0 0 0 0 0 109769.1 110688.9 0 745239.4 112946.2 0 0 123026.3 602599.9 0 103823.2 109841.3 0 0 0 126053.2 0 111512 410 193608.7 94878.2 156299 0 0 62842.4 183731.5 0 0 0 24383.2 0 3206.3 1301351.1 0 0 0 0 169206.7 0 11353.8 156122.7 0 0 143096.6 24763 51465.4 2444682.8 13351 0 0 0 156953.6 0 66504.3 0 1630.7 135083.4 112987.2 0 895.3 1023851.5 0 0 28804 68894.5 1765601.4 0 44048 65625.8 33440.5 77019.3 102268 162092.7 114270.2 102593.7 0 78277.1 100644.4 62944.5 74976.4 37056.5 25183.9 146495.4 129719.1 29050.7 0 225412.8 0 138710.3 34718.5 0 57921.8 23507.6 112376.4 234524.8 2512460.7 0 257870.5 0 0 119931.4 137448.6 157775.4 102829.8 116536.1 66910.3 61995 97147.9 0 1494921.8 0 0 836347.3 0 117134.1 0 294033.4 152587.8 50316.1 0 190499.3 102836.6 49311.8 75077.3 0 146160.1 249528.2 0 63759.3 20430.5 90374.4 0 0 647659.8 2342862.5 0 48019.2 58006.9 0 0 221524.3 0 59113.3 159240.6 8772 66806.9 238385.5 574379.3 0 0 219168 68995.4 0 0 1130371.4 303387.8 38912.8 0 0 75044.6 94490.5 168336 488853.1 0 9263.8 49868.8 0 0 726961.5 243216.6 831078.8 0 2540.6 101830.7 323118.6 9301.5 0 298383.4 0 0 57711.3 281324.5 0 157649.8 87246.5 19755.1 831207.1 0 63730.8 42044.7 522.2 0 167646 0 0 0 0 0 1103592 62414.1 1452908.4 246589.9 82127.2 141656.5 0 162784.3 293922.9 123322.7 590.0832_212.7 C20768;C20774 UDP-2-acetamido-26-dideoxy-beta-L-talose;UDP-N-acetyl-beta-L-pneumosamine;UDP-N-acetyl-beta-L-fucosamine M-H;M-H Multiple NA;NA 590.0832 212.7 3;3 590.2478_55.4 335871.1 0 0 307246.9 0 0 1078426.7 0 0 0 0 0 78320.5 280118.7 0 0 0 0 0 0 0 532314.7 308665.5 0 0 0 0 254456.4 0 300740.4 0 0 0 0 515989.1 0 0 0 430333.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746651 0 0 0 160730.5 0 0 0 0 0 0 0 0 0 0 1002080.2 0 0 0 0 0 0 0 180121.6 0 0 0 0 79403.2 0 0 0 0 0 0 0 0 0 142074.9 0 0 0 0 0 312352.8 0 0 0 0 0 479999.1 0 0 0 0 0 398346.3 360630.9 0 0 0 0 0 0 0 436963.2 0 0 0 0 0 0 424676.2 0 230773.6 172295.3 0 222671.3 0 0 0 0 0 0 0 0 0 353776.7 0 0 0 3425173.3 0 31447.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81197.7 0 218500.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2812618.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263157.7 0 0 0 0 590.2478_55.4 C13569;C17585;C17586;C17997 Chromomycin A3;Toyomycin;Aburamycin B;Butirosin A;Butirosin B;Oxyapramycin M-2H;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 590.2478 55.4 4;4;4;4 590.3382_201.8 3802281 2973626.6 4747282.4 4760529.3 2064426 2991440.7 1887637.1 7133902.2 3099282.2 3676386.1 2385723.3 3741072.2 3236261.8 5152644.8 2515844.3 4058543.1 2572196.7 2645872.1 8028294.8 3899324.8 1977777.2 2000897.2 1955984.1 3510232.4 3236732.6 5423586.6 5396989.6 3298353.6 2043116.7 2404908.1 2593041.3 4536034.3 2547087 1812960.4 7947656.3 2469602.5 3577947.3 2961893.4 3020739.6 4441058.7 3059552.7 4403177.2 2461245.3 3853826.5 4201887.2 3658910 4887796.2 2597747.3 5104658.3 5237385 3985808.8 3288217 4833813.9 4643595.5 5307972.6 2601318.9 3546394.7 3967197.6 3063180.8 2781879.3 4613438.9 2249476.1 2524840.7 5110843.2 6902499.6 3001834.1 3797801.4 2119639.3 1266341.9 1504155.1 2098191 2672884.2 2081118 2536378.3 5164057 5013362.6 2000467.5 2121888 3192670 3125552.9 3517583.6 2861895.1 5010477.7 2446550 4865281 3870409.5 4612357.8 4866416.2 3378298.8 1289809.5 5704250.2 5415029.1 7601544.3 2370298.9 1228500.2 3188532.3 5705061.3 4932087.5 4849910 3603637.4 3228814.2 4383205.4 4429940.7 2897680.2 2802491.4 4093342.2 1741889 3938884.1 2913258.8 4259221 2425150.8 4381533.3 2629505 3292070.3 2446892.3 3937291.5 3791428.9 2630514.3 3948907.7 2655183.4 3421718.8 3151448.6 5448845.4 4315822.5 2836099.3 3077391 6548138.5 3752100.2 4044252 3963419.7 2044287.7 3274541.3 3479365.6 11472984.5 3656675.2 3041633 1751116.9 1359123.3 2784712.2 2346591.7 4385684.2 4893692.9 3521725.7 4655420.8 4952116.7 3477967.2 4451748.1 4272899.7 2831294.1 3185902.8 3945999.6 3880458.7 1798054.6 3666163.3 2646880.7 3213957.3 2517832 2682655.8 2403840.8 3428384.1 4522438.4 4163886 3877427.1 3634344.9 5171124 12273493.6 1908579.7 0 2508475.3 4368823 3192346.2 2235989 4040582.5 4000279.8 4057981.5 4197365.3 3443030.5 3599485.3 4161913.4 4002825.4 2524204.1 4211480.8 2068852.5 4511541.7 2143122.5 3174078 5237499.9 2502682.2 3918423.6 4003249.8 2789433.6 2827345.7 3282227 2384074.3 4285262.4 4165613.7 4809102 4898099.5 3402585.1 3553931.1 5183126.3 5056594.1 6054339.7 2386908.7 5256452.5 4298238.3 1967615.8 2406012.7 3751090.9 1658577.4 2273445.2 2476934.6 3137403.4 4007991 3547652.8 1756227.7 3898223 2808420.2 2455323.1 3819846.3 4553517.6 1984349.8 4877288.4 4758510.4 3124481.8 3802792.6 2053619 2897139.8 2117976.9 5071202.3 2510529.4 5530162.6 3211766.8 3485785.4 0 1799573.2 3430751.3 8733091.5 1751233.2 2105987.6 6547080 4026484.6 3957728.4 4959707.8 4471725.3 3625071.7 4198319.3 590.3382_201.8 - - - - - 590.3382 201.8 4 590.3451_211.2 38368950.8 29912101 33635340.1 34184066.4 29310672.5 32483444.9 44480423.7 66878988.8 37194671.3 16659866.5 34865954.7 26578463.7 32602991 35829361 34535641.5 35867214 24690717.3 37803901.3 55173910.1 45733122.3 13122396.6 24613500.6 44878175.5 44031053.2 41652239.3 38941344.6 39141837.3 45256741.4 26233859.4 32293601.2 28566202.5 86853307.3 31340060 14275258.8 39860584.8 27588814.8 44795643.2 38558778.8 51843344.1 43659522.7 29930308.5 32715043.1 33365006.1 36339699.6 15758044.8 36262075.4 42929425.1 51136907.8 34459550.5 35095537.5 39296064.7 27928336.4 33092054.4 30655943 50127757.3 40556051.7 30112972.9 36505461.5 29124867.9 27850068.4 59499091.5 41578786.1 38807944.6 46137721.1 63995829.9 30840462.6 39025027.6 23230092.1 27339315.2 19025744.4 39191495.6 36197597.7 16824448.8 19102470 30809619.8 31965551.4 31833293.3 15947700.2 50266364.3 27480393.4 44284503.8 26142592.2 25084055.7 27459427.6 47823754.1 42552172 49109975.1 32258121.7 36842885.3 18653998.3 65166141.4 52954480.7 57697797.1 21596323.7 32576133.8 72840020.9 49320077.2 39717663.2 32701437.5 31133154.1 29037979.6 31511140.4 28227011.8 30685221.1 32273353.2 41197769.8 24685443.6 34257587.5 35659876.8 36350306.2 43043875.4 65103254 58692788.7 50554227.4 37631129.7 42688618 44451258.5 37838818.3 47976397.6 30982860.2 36781666.1 43476532.8 62959813.4 35944433.5 16090382 48019101.7 44448771.7 58601669.2 35680163.3 32810973.1 35853788.3 27824687.2 48199463.5 63247763.8 35690208.2 25745677.7 26089125.1 3669188.9 23902930.4 45509796.9 37937487.6 49447282.1 33657123.8 44723583.5 40106018.2 35397767.4 35061927 35716198.2 28699239.4 30428951.4 34811110.1 35127757.5 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27611 29293.7 41205.6 66004 31365.6 0 107139.1 62218.5 24770.8 20832.5 420557.1 62939.5 11581.2 34093 32472.8 115329.8 51379.2 9197 80091.1 6269.2 68059 96658.1 123346.5 63952.1 85203.3 38771.7 63812.7 102086.8 0 26495.3 42747.5 41835.2 42247.5 50855.1 50750.6 0 63935.6 41361.5 44395.3 0 55683.7 47190.6 0 0 0 0 0 289426.8 0 0 0 0 0 0 0 0 42049.1 0 0 0 0 0 0 0 0 0 0 0 44463.8 0 0 0 0 243508.5 0 0 0 61766.9 591.0114_166.4 - - - - - 591.0114 166.4 4 591.2168_77.6 0 224928.5 753469.4 916818.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1502732.9 2155913.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895659.3 1179961.1 806359.3 807572.4 2638501.1 1882586.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1711947.6 1571904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 888916.7 852024.2 541069.4 428479.2 1240341.6 1238840.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 951613.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1142248.7 1221054.1 440141.2 988566.6 1135743.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375571.1 519354.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 866327.7 1010532.3 716420 438039.7 1721744 1019732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1300818.2 1347802.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603304.5 1060716 374333 0 591.2168_77.6 C09113;C17907 Ingenol 320-dibenzoate;Cannabisin C M+Cl;M-H2O-H Multiple NA;NA 591.2168 77.6 4;4 591.3188_69.6 311211.2 0 0 0 2419777.1 305463.7 821689.4 326219 388004.9 763287.7 0 166657 120912.8 0 186351.8 0 136390.6 1637557.4 0 0 0 271134.2 762117.6 0 0 0 0 0 280509.6 0 246799.8 236992 0 0 80947.6 0 0 0 0 134145.2 195656.5 0 140950.8 0 0 172076.7 152406.3 0 0 0 0 103451 109915.4 112893 570217.8 1431963.4 2247490.9 1802073.6 264282.4 0 0 0 1179549.1 659978.2 0 729655 0 854586.3 163638.6 0 0 0 0 0 0 95290.2 0 0 196399 0 93026.6 95082 172831.3 0 174002.6 448302.8 113489.5 158534.5 0 0 0 101761.6 0 0 45658.2 234134.5 108507.7 0 0 0 83991.1 0 92096 324618.4 0 869260.6 921616 0 359490.9 261254.3 0 1342817 0 504590.5 0 274508.8 0 0 0 204491.8 834569.7 0 0 0 521215.2 0 264748.7 0 0 182299.8 0 0 0 0 0 0 456156.9 31360.4 401905.7 370931.4 0 230024 704687.1 0 176068 1045876 0 0 99722.5 0 0 0 1369695.5 0 103205.1 0 0 0 0 19088.7 0 0 0 0 0 0 0 0 0 0 0 187240.5 0 0 0 0 0 154128.2 110565.7 0 0 0 0 0 1044032.2 0 150211 0 167197.4 0 0 0 1601358.3 1193358.2 69240.2 0 0 0 0 69788.4 0 0 698114.6 152516 753706.5 757410 0 105350.7 85754.3 100776.4 0 0 437825.4 745905.5 79018.3 0 183457.4 2442258.2 0 704447.1 0 0 0 0 106508.9 239923 0 0 0 0 1438264.4 0 0 0 15917.4 0 223200.3 0 0 70325.3 0 401235.5 0 0 0 0 132881.5 591.3188_69.6 C05148;C05790 Debromoaplysiatoxin;I-Urobilinogen;Mesobilirubinogen;Urobilinogen M-H;M-H Multiple NA;InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N 591.3188 69.6 2;2 591.3383_202 1504194 1411082.5 0 2144123.5 755916.9 1388229.4 572160.5 1094203.5 1253119.4 1693125.5 0 1142255.5 1120790.8 1835902.7 1097018.2 1268406.4 1298349.8 752344.9 0 0 0 851443.5 1013841.5 1217024 1277465 2251295.3 2418054.8 1652070.8 514235.7 895757.1 918802.6 2313159.3 1008589 695530.9 3393266 1191169.8 1095907.2 0 795651.6 1411503.4 1102543.1 1683870.6 957374.7 1529716.4 2170656.3 1163198.2 1906058.4 949085.5 0 2359524.5 1947917.9 1599092.1 2397766.5 2318615.3 1885843.8 799025.3 1260348.1 1723299.2 0 1216849 1704733.9 824841.2 758785.3 2121262.4 1211295 1106815.8 949177.5 850710.6 507497.9 779953 504691 932756.2 998425.9 928914.1 2370232.3 2649841.7 897135.6 758867.5 1255715 1710124.5 1182706.3 1176804.4 2509326.5 657492.9 1930242.4 1857901 1980867.7 2075899.7 1579612.5 725239.3 1557868.3 924035.8 1239334.4 1011131 639294.1 1097270 1059673.7 2627103.4 2268575.4 1394917.8 1619815 2147746.2 2362196.2 1306433.5 1152468.5 1206049.7 658809.9 2033641.5 927531.9 1742574.2 520316.9 558076.1 779605.3 1186563.2 873960.4 2263588.3 1910915 816871.7 2188213.1 1404231.3 1863041 765050.6 953548.4 2595971.3 1257798 1302441.3 0 658273.8 771710.3 1825504.2 660742 0 1871936 1736542.5 584974.4 1357088.5 591544.1 0 1554699.2 820781.7 1914928.3 2288041.7 1492841.1 1043728.6 2281439.9 821322.8 2062982 2057542.3 1120416.4 1479233.8 2159002.4 2021984.4 563741.4 1734415.5 1147009.5 1326140.5 718493.1 1295265.6 970661 1309150.1 1226007.1 978726.4 710511.5 713549.4 2634455.2 2727640 622307 802783.1 1118235.2 822581.1 763381.8 799525.7 1378955 2039642 1821030.7 1896720.7 891334.8 1418772 2185399.9 1444964.1 1141772.4 1359543.5 771655.4 2097223.9 584746.1 1161191.8 2648267.5 1164740.1 1872384.7 1277588.7 1218854 1004341.5 666433.1 490454.5 1638656.7 1829796.3 2495331.2 2602036.9 1531124.3 1419573.5 2240268.5 2270429 1633946.3 1328289.3 1013830.8 1911641.2 1018756.7 1176362.7 1908156.3 227759.4 1029268.5 1058016.3 1103930.4 458188.6 433519 1119666.1 1983653.4 1238811.8 1431462.6 784728.4 2321185.9 1130507.2 2421803.4 2412001.3 562731.4 1424683.3 754277.2 1227081.1 864410.7 1399065.2 1097496.7 1133025.8 1323334.8 1220513.4 0 1097610.2 1313358.1 2059431 815246.8 1003945.3 1414062.9 754817.1 1646443.8 2593529.4 2597415.3 1949617.7 1476159.7 591.3383_202 C16887 Gambieric acid C M-2H Unique NA 591.3383 202 4 591.35_211.2 8043867.7 4260206.5 4922667.4 5145729.8 8003377.7 4564848.6 6288942.6 17914115.6 5156313.7 5690672.1 8940754 4457714.1 9213762.2 11122127 5144105.9 7773938.6 5520024.2 12635092.5 10834883.5 8419710.3 2465074.1 3566512.4 6349630.3 11382112 5643162.7 5750868.6 5752462.6 8302321.8 5577288.6 4843969 4082635 11633847.9 4339735.8 2353514.7 15350322.4 4206040.8 9205313.8 7777192.9 11106879.8 12117025.9 4960326.4 5403819.1 9012832.5 8127190.4 5451915.1 6842529.7 6472102 10439955.4 5567471 5663245.8 5582083.6 4810038.3 5692179.7 5281785.2 8457065.6 6851083.9 5165637.4 12537554.4 4544607.3 6386468.2 9967552.5 6848945 6477836.2 7981992.1 10367606.4 4881634.8 6501567.3 7178091.8 8836810.5 3024069.1 6500963.7 6126963.8 2674994.2 4811724.9 6038072.7 6150837.5 12282787.1 3812743.6 12638782.9 4654807.8 7434850.2 4383776.3 8663960 4388597.1 11488053.3 6649491.7 7732212.8 7340179.1 5557887.9 2816046.5 19692066.3 7860124.5 12989190.3 4535163.7 4725974.9 13557130.3 7810107.2 6152958.5 5950078.7 5734835.6 4660278.7 4914964.9 4880797.3 6249782.7 6864577.9 4598528.1 3977618.2 5492068.3 5186393.2 5391979.4 7091864 12804232.2 7921911.7 10272610.4 5083074.3 11345265.1 5394092.2 6912451.8 7641807 5528083.7 6240981.5 9989612.3 7810006.9 5240868.7 3207425.5 12870995.7 17308128.9 10109368.5 7128537.3 6936805.5 8695326 6015404.8 15206303.6 16163463.4 4993055.2 4001638.6 8609267.6 3496132.4 4274842.6 8461450.5 7480445.2 9257369.7 13355772 8697662 5921496.1 5301042.1 5017053 5025400.9 4347328.8 4017100.1 4420448 7085759.5 3275714.4 7669625.4 4290213.3 6443848.7 8230967.1 8017585.7 6462600.9 9291755.2 9654831.4 7216217.6 12820804 5273602.7 11679559.3 13611506.6 2242765.5 11019282.9 7177508.8 8435894.5 4826390.7 3068790.6 7079404.4 4916481.9 4974166.2 5192031.5 7643054.9 6582462.8 3403905.6 16475113.2 4578085.2 5340116.7 5520325.9 8278111.2 8535411.6 6933090.7 14148226.2 3643417.1 4546918.8 13235062 7461253.3 6412634.4 8109749.8 5001697.1 13004879 6382450.6 12773167.9 5672945 4454419.8 4685551.7 5232989.5 5361180.6 5962379.7 5221600.5 8942751.4 8925555.5 4684839.5 8188066.2 12482524.3 2792013.7 3796992.6 4581241.4 6194686.6 9765865.8 7756270.9 3122251.9 9004904.6 4255054.8 4797756.3 11743808.9 8816549.4 4812465.4 5390587.2 5325573.5 6470204.4 10913587.6 6083049.2 11462110.3 4940756.9 9045108 6656366.8 10599256 9011565.4 4932316.7 3923669.2 3172830.3 13343266.6 18482262.9 3973881.9 4420852.6 9513212.9 10127169.1 8131503 5582961.9 5379291.6 10303665.5 13038285.4 591.35_211.2 C04859;C08885 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A M-H;M-H Multiple NA;NA 591.35 211.2 3;3 591.3905_207.9 6726058.6 3802596.1 2924667.4 2891233.5 1975503 4423868 6279269.2 4265166 4732297.3 2384573.5 4843307.2 1836634.8 6730863.5 4082030 4747238.2 1364168.3 2266900 814566.5 3723038.2 2655180.9 3088178.9 4707107.1 6084529.3 2222832.8 1137242.7 2386661.2 2337963.1 1577191.6 4637876.6 3911410.6 1106787.4 2206490.1 2919174.8 2639795 5917269.9 2676049.2 1523494.2 0 2152092.8 5754116.3 3402540.7 1733123.7 6360324.8 2691812.1 1404057.9 4384835.6 1252336.1 2299255.2 1497563.9 1515616.5 2916864.4 2664740 2145162.4 2083334.6 2036740.2 5563489.7 2157176.1 2122977.5 6390700.9 2008523.7 1896226.2 2399291.4 5794281.4 1977471.1 1761093.6 3978212.2 3223487.1 4109030.5 6024821.4 2503002.1 2500442.9 1286123 1733131.4 4058871.7 2545364.9 2549275 1976078.6 2506086.3 5722690.3 2694976.5 2933207.9 2759334.2 2478109.1 2821031.9 2716689.5 4062340.3 2121491.8 1733082.4 2499482 2826909.1 9863088 2729599.4 7597560.7 2997413.1 2746801.2 5703862.8 1940676 2606692.7 2539738.6 3612752.6 3347511.3 2254334 2279605 3414806.7 1408238 1518848.2 1898815.3 1054132.8 4580580.9 2676300.9 3917496.7 4597943.9 3002401.4 2700130.4 814971.1 4142808.9 2986254.7 3717487.1 1717895.1 1450061.2 1004457.9 5392903.3 2947457.5 2679960.4 2374255 5312339 4899428.8 6056698.6 1423551.7 1771284.5 4878151.6 3894801.6 7433428.3 4965005.6 3281523.1 3603388.1 2840357 0 1925513.5 4227936.5 2490440.5 3158623.5 2700764.5 9625247 3431708.1 2911360.9 2547634.2 2489240.8 2411410.3 2944166.1 2400098.2 3434703.8 3029419.6 1829058.7 4924156.5 3717850 2826103.9 3554952.6 3517192.2 2924872.1 2941625.8 3429901.5 2479351.6 2433190.8 2136428.4 6005294.9 3044865.8 10075930.1 4203812 1988821.1 5540198.2 1296123.6 3260458 2869175.4 2853845.3 1604864.9 1717018.5 2186466.1 2128131.9 4501403.4 2513055 2551496.9 8438997.8 2025175.6 3365991.5 1683582.1 0 1414628.3 2178399.4 3224705.3 2687890.2 2661669.3 6961782 1972498.1 1738887.4 3931112.9 3296932.3 3223057.1 2972352.5 2539327.9 2159230.2 2158972.5 1661018.3 3978466.6 2941111.9 1530033.2 5726633.1 3789269.5 4267783.6 0 2203911.1 2384910.3 3555563.2 2769341.7 3084774.1 3800820.2 4976400 1412560.2 1774106.5 3840768.5 4460386.3 5816787.6 1745856.9 1765293 7262445.2 2579665.6 1688516.6 5699427.3 4058636.4 2495808.8 951669.8 4618468.7 2954932.7 4044773.3 0 3263524.7 7552563.4 4274334.5 12885.5 2505186.7 2909483.9 4619861.9 4929550.8 1992211.3 1874034.6 4022745.3 3428757.2 591.3905_207.9 - - - - - 591.3905 207.9 4 591.4622_259 14210423.7 7162347.7 17422571.9 13552519.6 5788599.7 130263241.2 79052233.9 51759895.4 47861840.9 107293966.6 33682380.7 55268643.6 0 2656011.3 21837092.6 27635091.7 7741792.7 11263026.5 30940738.6 15564964.3 27088805.4 33301241.8 65124048.5 5028686.7 24074722.9 18683467.7 4968384.2 23285581.8 48654154.4 32982915.9 9074438.6 58138523.2 57524913.9 18058525 9391311.2 41539752.1 8444460.6 22588428.5 34989404.6 1864440.5 27132150.4 75423766.4 33521944.4 8543287.8 87136040.9 132121563.2 31913324.4 32616257.3 10718509.5 8307744.2 5957511.2 8583487.2 11626780.9 11651054.9 30134421.2 28969973.9 11995014.9 11133467.5 43166390.2 51898893.8 13864217.6 35687555.8 30102403.3 25511518.6 12914261.7 30055263.4 144443354.9 19562149.6 52833414.3 12342795.8 30278331.7 10432884.1 70332977 11038580 7594002.8 8640075.6 6714532.7 81938041.7 46784878.5 45316545.6 20946419.7 38156547.1 15998352.1 23418038.8 87408805.2 125650007.4 96932743.9 10425005.7 56106596.9 9404965.9 15571207 16034513.8 13494723.1 8473571.6 30129929.8 39908981.2 95046969.6 5894261.9 10088574 6913968.1 3583625.7 1019885.4 3217994.8 42917932.1 25395249.7 10951080.8 17777614.8 7724465.3 31332079.3 58585511.1 26366622.5 34938106.3 35258795.5 40667623.8 44399618 19929969.9 74827629 33734857.1 10489141.4 80480528.3 27207628 43559909 27969652.7 0 38842496.9 4493848 82015236.3 21426656.9 27621428.9 31333497.2 537044.3 103345123 15710982.7 40972721.9 1976148.6 68744080.2 12845649 11984906.9 75862903.1 26165846.5 87639195.2 34192433.9 27932349.3 2317926.6 122172928.3 10325427.2 3420426.4 3379057.9 19164768.2 10960883.7 20362910.5 16912622.1 48006881 3828635.7 173853885.6 19698438.8 13049569.1 21978913.5 17981068.9 18565351.7 26416275 111545102.7 20366976.4 30967502.1 8737845.2 45538838.1 84505365 31678301.3 52394726.3 11447478.1 23870099.6 21981760.7 24895001.4 32619572.1 20602122.9 7887934.2 35031300.5 16872179.3 18298061.6 42168473.3 76995036.1 14484859.6 27639122.6 12488875.5 39068616 9273574.1 34222150 24079894.2 8046208.4 28918693.8 85194337.9 7859864.2 76596318.8 43406435.2 42539269.1 34799101.8 5784526.7 8128073.1 11198807.6 13998866.7 9486608.8 8740226.7 35244802.5 154343853.4 55189851.2 30966358.7 34296857 27988618.7 36338700.4 12428725.9 68314094.9 75662188.6 73689917.9 28292323 22432750.1 17050647.6 62145044.5 11391942.6 10863148.8 57127244 41817461.1 31489655.6 11414977.9 13821912.7 156366287.5 25688103.8 14069615.4 18297321.9 19218663.9 15039549.6 12987399.9 15200497.8 10975221 16836796.8 0 16985399.2 44526147 26990820.2 13736933 28311302.7 20517521.2 34933927.5 25980413.7 21754070.2 17927996.7 13325543.5 14052488.7 591.4622_259 - - - - - 591.4622 259 4 591.568_21.2 632445.5 0 0 3626290.9 1058387.8 1324046.9 736251 4614580.4 732984.2 723601.4 941064.4 3248081.4 3288375.2 1025192.4 602310 980210.5 793385.5 2283602 1923676.2 0 1107519.8 610267.4 1074854.2 1603481.7 804332.8 0 0 0 1899744.3 1500743.2 663811.4 1339996.6 1542287.7 1846453.6 1034260.8 1647197.6 2874683.3 11664022.3 620527.5 1254468.9 1466064.5 1636829.2 1272887.3 743674.7 590285.2 1851955.2 678773 855203.2 0 3611546.7 0 0 0 0 1516010.4 1168394.3 1499052.6 2097238.8 969314.8 678641 1981774.2 4818765.1 497201.5 2129976.5 955507.5 1649926.1 790020.9 777016.8 1310810.4 8107834.7 1966920.2 350523.5 2775385.4 707780.4 0 37984.6 1901441.1 1324550.3 1414105.6 1174860 1338887.7 692229.7 1435537.9 875484.9 402663.5 289330.2 8041956.7 498258.2 0 1147625.5 477658.5 1346268.1 5361768.8 458374.4 730838.9 375313.5 2642980.9 0 4127836.4 0 0 0 0 657281.6 0 2091634.2 5845762.2 458354 1727409.8 0 4033381.2 1153770.2 8480493.3 1669091.1 1469591.3 1059149 1410605.4 1160794 668098.3 1400025 259102 4844343.1 3166582.1 0 1935660.9 1784732.1 1523888.6 718758.7 603187 518681.5 769813.1 2609957.5 0 0 439778.7 722165.9 1228780.8 0 895059.7 438649.4 1666865.4 1145059.5 120419.9 476199.7 1144440.1 2863398.7 0 0 0 0 0 1487072.6 494085.9 645413.1 0 2726185.6 636476.5 924588.4 398487.4 892050.9 1072116.6 493352.8 551858.3 10826976.1 1373531 0 976802.4 1491885.6 855854.2 3880928.4 463894.2 997418.6 4479861.8 4157093.6 405799.8 1100617.4 1991137.8 791231.5 536891.2 1491694.9 1139630.4 454176.3 1461882.6 2643831 5083972.8 2591449.5 962690.5 971289.1 661453 863301.5 887524.2 831812.1 1306568.4 2912148.2 3200505 784683.3 0 0 4810950.7 0 0 0 1708095.5 1708764.2 1197447.5 1189454.5 226615.3 2247060.8 202156 1399975.7 2484812.8 2221269.2 918131.4 1067527.6 1801326.3 1107604.1 556282.7 1820455.7 825433.2 2302057.5 541666.8 750479.8 0 0 434356.7 0 8456177.4 1796784.1 247262.4 4486394.8 2025765.6 208193.8 1721194.4 1020473.6 0 1335788.9 1048528.1 7616623 0 3620547.2 1427469.5 646558 816503 0 0 0 1238283.9 591.568_21.2 - - - - - 591.568 21.2 4 592.2658_196.7 2315188 961408.3 1689303.2 1465448 1645120.4 2086641.8 1695195.3 2519857.7 1296008.4 3471296.6 2527767.8 1608249.8 3400779.7 2276370.1 4091699 4190245.4 2580480.9 2186501.8 1340736.3 3530156 2501528.3 3036737.5 1836071.1 2556010 1599293.2 2009657 2267822.5 1292376.9 2676313.5 2355377.3 3034713.3 2861073.4 2615283.7 3046603.8 2579127.4 2747101.1 2261549.2 1990507.9 2179937.6 3909205.6 1287450.7 2214632.7 3864868.3 3637164.9 4309797.3 2799188.8 4413896.7 1760045.6 1891920.2 1935988.9 1398113 883023.9 1998817.8 1893519.4 2724047.5 4559167.3 1677442.3 1746853.6 2871660.5 1488394.2 1760673.3 1429802.7 4421919 2782847.6 2052823.4 3050726.5 3482441.9 2140291.6 2673730.4 3824763.4 1132143.5 2240969.5 1583296.5 2347813.2 2108205.2 2097358.1 2214736.8 2023801.6 2495135.5 2776318.5 1679326.1 2753246.1 3949824.7 2451931.1 2277637.8 3610522.6 2125578.5 4914675 1819286.6 3529696.1 2658096.8 1576780.6 2163911.3 3012086.9 2786547.7 2737819.1 2805489.4 1978618 1948910.7 1344773.3 974002.2 1816528.4 1748677.8 2274665.1 2722257.2 2543831.5 2820398.3 2191456.8 1677873 2889541.7 3241566.2 1804055.9 3242297.6 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104616.8 0 0 0 0 0 41635.5 61660.2 0 0 0 37493.7 0 0 0 0 0 0 0 0 305700.2 0 0 108613.8 0 0 0 0 0 177664.8 0 0 138174 0 0 16260.9 0 0 0 322116.7 0 5095.8 0 0 0 0 23147.8 0 0 0 0 0 0 58477.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222684.9 0 28685.3 0 22106.7 0 0 0 0 388859.4 0 0 0 0 0 0 0 0 0 0 141054.8 56328.3 0 15156.7 0 0 0 0 93868.5 151319.6 0 40826.6 0 477954.9 0 0 0 0 0 0 0 48644 0 0 0 0 415135.3 0 0 0 91151.6 0 32470.9 0 0 0 0 0 0 0 0 0 0 592.3227_64.9 C05148;C05790 Debromoaplysiatoxin;I-Urobilinogen;Mesobilirubinogen;Urobilinogen M_[-0];M_[-0] Multiple NA;InChIKey=OBHRVMZSZIDDEK-UHFFFAOYSA-N 592.3227 64.9 2;2 592.323_221.9 402765.6 1298517.7 1450506.6 1498967.8 70650.9 479495.3 120864.6 213818.5 865134.2 233557.9 1508815.1 972328.9 595667.3 1089562.8 501508.9 519976.3 1234657.6 184433.7 1068964 557109.3 825690.3 0 308071.8 722333.3 776493.2 1231433.3 1543653.3 0 298626.8 1457193.4 668896.9 388387.1 770281.6 590122.9 1545285.3 1177774.9 479234.6 647707.6 811795.4 284463.9 979561.1 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1499761.3 1353953.9 1481418.3 984625.8 1047035.4 1682690.2 957815.2 1142528.6 1292695.9 2954430.7 1531393.8 1438390.1 757091.5 1747296.6 921579.2 1002483.6 1545964.3 1728146.9 1042139.7 1621692.8 1671142.7 1475780.9 3104728.3 1036160.2 1631685.2 1209157.3 1596490.6 1036205.8 0 1276758.9 1180618.5 0 856776.5 1733269.6 3706871.8 1300023.3 1125169.1 1801584.2 1998732.2 1768001 1711387.3 1695738.5 1750172.8 1791518.4 592.3494_212.2 C10015 Zizyphine A M-H2O-H Unique NA 592.3494 212.2 4 592.3575_223.7 11365651.4 11543490 13925692.8 14749883.5 5416056.9 8841918.9 11119475.5 12109341 10499176.1 6474674.9 8149269.4 6982376.1 5748947.2 10230157.2 6258202.7 6398214.7 5092746.2 6588636.3 13380357.3 10250702.9 5370000.3 11542986.8 10362179.2 8145973.7 8536243.7 19125477.1 15550415 9563251.4 11453981.8 7858404.1 5477689.9 14224070.9 5898492.7 5292790.7 17880145.4 5826784.6 7405682.9 7501792.8 12106362.7 7409250.4 9012228.6 7276647.8 5359134.7 8623508.8 4696808.3 8491708.9 8120969.9 12389097.1 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596382.2 902660.1 778706.4 215310.7 566423.6 903619 889207 13773.7 655680.7 849972 0 668336.6 610054 815100.9 990594.3 750998.6 754798.5 913433.9 825531.5 1495427.1 0 489857.8 1747712.1 0 1379874.7 803624.4 706733.7 770182.1 852553.9 658465.1 751300.9 582019.9 1165150.4 489676 476860.5 618998.5 553219.9 1322094 738587.4 582013.4 869474.1 527250.6 604727 527588.4 731537.5 508230.2 1121861.4 936613.3 1036715.7 697635.6 1188439.8 1081589.2 837448.6 461570.3 600962.1 914493.9 1011507.6 791383.2 629784.2 1063001.8 773928.8 1132770.4 801167.8 458721.9 588577.3 1204618.5 915808.8 838113 880096.7 1760769.7 2077908.6 856944.4 1294293.7 1286163.7 1185245.5 1193033.3 866553.9 1325694 1296828.8 505487.5 733764.7 630844.3 320588.2 493763.2 596544.1 1056817.7 539835.5 529255.2 932633.9 545633.4 394143.6 1149332.4 1235344 866097.8 669638.4 1505632.6 1288911.9 786607.3 474925.5 579702.7 445651.6 781455.3 853458.4 434132.1 807904.8 1529433.6 710385.7 0 938818.1 1023258.1 578661.1 0 606087.1 697768.7 612089.2 948361.6 1165110.5 1771481.2 0 846869.9 593.2699_186.6 C06513;C06514;C09352;C09415;C09543;C11141 Obamegine;()-Obamegine;Stepholine;Aromoline;()-Bebeerine;Bebeerine;Daphnandrine;Isochondrodendrine;()-Atherospermoline M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 593.2699 186.6 3;3;3;3;3;3 593.3269_219.7 409097.1 0 0 0 320389 0 0 0 0 348118.1 571866.2 382500 348161.4 532260.8 309122.4 393839.1 346901.3 300482.8 400245.5 0 0 0 310964.2 679818.2 0 1388875.5 0 296361.8 0 0 313922.8 0 690100.8 342597.6 566731.1 0 0 371337.9 0 328600.8 550626.9 0 1265898.8 636858.9 340165.2 573999.1 0 0 606180.7 1369145.7 0 0 0 536518.6 0 0 0 143220.2 0 0 0 708042.1 399868.4 1218704.9 0 0 0 0 0 304036 0 0 374263.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225407.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213454.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396998.1 0 0 0 1191431.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377384.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414303.8 0 0 0 0 1217033.2 0 0 0 0 0 0 0 0 0 0 0 0 0 593.3269_219.7 - - - - - 593.3269 219.7 4 593.3349_65.5 290223.5 0 0 0 1531592 805194.2 1218790.9 447323.1 0 1297629.1 0 112327.7 45106.6 0 387336.7 74876.8 695553.5 1121994.8 96100.7 193332.7 0 39421.5 758354.6 0 265205.8 0 0 102995.5 120648.4 0 1104656.1 0 0 0 0 0 0 59499.6 0 0 0 133122.3 294963.6 114271.8 587243.5 355078.4 105016.9 0 0 0 0 0 151107 0 0 0 0 0 663784 209053.1 0 0 0 0 0 2016648.5 0 1997753 404599.3 0 0 0 0 85346.3 158064 0 0 0 470568.3 314656.7 691513 467913.5 72561.6 0 417981.2 0 148595.5 218634.3 167475.1 0 0 664863.4 0 0 2796.5 239303.1 669299.1 0 0 0 0 0 0 161875.7 2571834.9 1602240.8 134903.2 0 0 435474.9 634625.2 213462.4 678834.3 298863.8 0 0 0 0 0 0 0 0 0 0 287411.2 962235.8 261946.4 0 0 309178.1 0 0 0 274717.6 0 0 330884.3 0 0 0 0 0 0 0 0 2087884.2 0 0 0 0 0 0 0 301880.1 0 0 385180.8 348819 0 0 456119.1 0 0 0 417360.3 0 382328.6 0 0 0 330147.8 0 425173.2 0 0 0 0 552999.4 259364.2 0 0 365488.5 265148.8 896471.3 198253.9 245595.8 0 0 549621.1 0 0 427723.7 0 184998.5 0 0 0 0 0 0 0 0 0 0 901362.1 0 35019.3 150144.1 64611.6 9958.4 0 0 76504.6 0 0 49783.2 205485.8 4926834.5 0 523811.9 74793.6 0 0 0 0 247352.2 0 0 81989 3118.7 3881798.4 0 0 0 0 15243.5 19307.5 75776.2 24411.4 21679.7 0 0 29906.2 0 0 0 0 593.3349_65.5 C05793;C16861 L-Urobilin;L-Stercobilin;Stercobilin;13-Deoxytedanolide M-H;M-H Multiple InChIKey=TYOWQSLRVAUSMI-WKULSOCRSA-N;NA 593.3349 65.5 3;3 593.3646_211.6 4159470.7 3845749.9 4970329.9 5234067 1547473.3 2272081.4 3405962.6 4110890.9 3217393.9 1516314.9 2664842.1 1631505.9 1385166.1 3748368.3 1625720.9 1552591.4 1011263.3 2109847.8 3652367.8 3371088.4 1519315.4 3858420.5 3917982.7 2379451.5 2521885.7 5698406.2 5716678.7 3090042.4 4465190.8 1713053.6 2036387.1 4565551.8 2776679.4 1298239.9 7234894.5 3137075.9 1383213.8 1858854.9 5321300.7 2366726.2 3234175.9 1230803.9 954748.1 2585242.2 862608.9 3401472.3 1962171.4 4666481.2 4407912.7 4812497.9 4695980.3 3884863.8 4788348.8 5093734.3 3187118.9 4525136.4 1682414.8 2309168.3 2332677.2 640121.4 5301987.1 2636985.2 5165957.5 4292542.2 5475349.9 2701307.3 3167282.8 2251723.8 1795374.2 1340976.3 2932170.1 1619344.6 1537429.1 1366590.1 4194462.7 5037288.4 1433290.3 1874145.3 2274326.9 1366738.8 4802575.7 1538387.9 3165324.8 2042086.6 2980941.7 3767292.9 3493192.1 3316678.3 1014231.6 1100201.6 6652829.2 5667434 4385657.1 1046926.5 1649996.7 3051048.9 1960056.6 3820322.6 4949849 3979967.7 5828618.2 6477525.5 6257335.7 2610531.3 2005746.4 2904986.4 1320195.7 3395708.3 2072157.7 2672889.7 2934371.3 5278347.7 2465564.5 3775481.3 2972763.6 3245544.6 2321318.3 1935413.7 2532282.8 1604743.4 2790911.8 1811825.1 5435265.8 5875191.9 1777567.8 2203828.1 3423722.7 3418882.7 1981099.9 2278759.8 3016701.7 1156129.8 2311758.6 3899373.6 3032245.4 2459717.4 1214315.8 0 751032.3 2058686.2 837627.7 3400862 1573017.1 3554219.8 1259972.5 2785161 4902215.6 4259284.5 4331237 4837129.3 6302956.5 5441695.4 3047113.8 3067096.4 2437430.7 3018356.4 1801416.5 2381193.2 2257506.5 1193497.7 2688306.6 2912554.3 2280211.9 0 4692272.5 2115453.7 1507708.2 2622911.6 3155857 2070925.6 1738446.3 2685416.1 1101075.9 5417056.6 3930032.7 4639751.4 1353631.1 2950257 971080.1 3107461.7 0 3485060.1 3611922.7 2456602.2 1150255.8 1501093.6 2712580.8 2655336.5 2123545.9 1743371 3346211.9 1367642.6 3279680.7 1534200.7 1715072.3 2737908.1 6848661.8 5294328.8 5985038.6 5442140 5074540 5772335.3 1469293.3 0 2564746.5 2256117.1 0 1353125.4 2830229.3 1275380.6 2485547.3 3503323.5 2443329.1 2931812.2 2359050.7 1549689.6 2886307.3 1116598.4 1656605.9 2899669.7 2385450.2 0 5753981.1 5246231.7 1546098.8 4030003.2 2963050.2 2490804.1 1028764.2 2689921.5 1213128.9 1607709.7 1558924 0 0 1528877.9 4237081.8 3609206.6 1318985.8 1648074.9 4544926.6 2895638.2 3448305.8 5420352.4 4903265.1 5538593.7 2508320.5 593.3646_211.6 - - - - - 593.3646 211.6 4 593.368_89.3 22407.2 9278.5 8874.1 6188.6 52346.3 31394.2 14753 23575.7 140879.1 141236.2 6333.9 111469.1 43740.5 56324.1 20871.7 19006.5 90385.6 50746.7 92283.9 4484.7 47638.1 17521.3 22902.6 25692 8031.4 10327.6 5300.1 54940.9 25571.5 813.7 46265.6 26374.1 40633 42019.8 87856.3 32043.8 23223.4 63807.8 16349 33492.4 87252.8 175010 2678.2 18147.4 118429.3 26319.2 19414.2 2262.6 5935.4 7980.8 7959.3 37287.3 4002.4 75882.3 4663 43872.7 16682.3 73838 2028.9 17857.1 6622.5 50275.6 28020 9247.9 30311.6 103330.5 50096 17590.2 15663 0 129779.1 0 151274.5 61969.9 0 26601.6 13140.3 14958.7 43890.2 47147.1 60381.7 35061.6 113592.1 0 105007.4 31722.4 85783.9 46104.5 17099.1 0 37519.7 52090.1 23726.5 94574.5 2600.8 65822.9 78580.6 0 5909.3 0 6565.8 104191.1 70553.6 38644 113813 92751.2 26405.6 0 111644.2 8390.7 18196.2 26901 0 91724.4 60411.5 5425.5 29308.8 19761.5 13407.9 7906.1 139215.6 33190.2 26205.5 1000.2 82612.3 104.1 169555.3 5057.4 13876.9 49267.8 853.8 20606 28173 45187.8 0 31985.5 31646.2 0 40643.3 13456.7 25839.2 13039.2 76937.8 72976.1 76935.4 46299.3 16036.1 30990.2 4842.4 33404.6 13615.2 8631.9 144099.9 41871 0 21606 57366.9 39814.1 0 36770.3 24929.3 21515.7 24335.5 0 49518.4 36966.6 10203.7 9099.3 24773.1 22146.5 13122.9 25751.2 17080.4 32106.2 21463.6 38861.4 80785.6 46740 33501.4 14625.4 0 12768.4 38748.9 21696 53324.2 106353.2 39476.9 27636.3 19039.2 37738.3 21347.8 44489 238490.1 25475.6 85868.6 16612.3 23284.8 12886.1 12399.3 3171.1 4107.8 0 42724.5 0 21240.2 96708.9 0 25711 106257.7 0 53603.1 17330.8 144190.8 20637.9 567.6 21284.5 42960.3 51859.5 497 51330.6 71283.1 0 0 0 0 64088.1 25721 12056.7 37248.1 72583.4 0 0 17026.3 0 0 0 41831 61555.4 39275.1 8873.1 17214 46103 116246.1 0 0 8067 51460.7 593.368_89.3 - - - - - 593.368 89.3 4 593.3967_208.1 1064079.3 1159307.8 0 762936.2 137499.9 1108472.7 1553274.6 176617.1 937293.2 0 1027293.2 446752.1 1087990.4 922968.4 1298571.6 20989.8 278071.2 231531.7 760872.1 365445.9 497474.6 1542701.7 1747283.6 783274.4 0 198759.7 0 22787.6 1074662.3 769417 0 0 665063.7 612550.7 716204.2 271134.5 0 0 0 703639.3 740547.9 357483.5 779289.3 210072.7 0 968511.8 0 0 0 0 309674.1 0 0 296601.8 0 1080223.3 427769.1 356297.7 1459825.4 0 0 414318.1 2204468.4 0 0 894436.7 595678.1 682146.6 1516365.9 580020.3 426536.2 0 325828 612657.4 0 0 0 368426.4 1666477.1 564037.2 628122.6 487061 167684.2 953128.1 305997 815421.2 377770.2 186464.3 564791.3 644671.8 1559217.8 689612.4 980988.9 537557.2 917602.2 989171.1 367122.6 0 472886.1 354818.5 717977.7 392136.4 533390.1 698676.7 267684.1 203428.8 588580 0 1040249 599808 479005.5 787097.1 670998 311704.8 0 415893.7 1050540.5 762787.5 0 1397466.1 9428.8 748293.7 670754.5 288895 666198.5 1145632 538742.6 851228.4 0 345186.6 234485.7 1544580.2 1759452.1 220038.2 589347.1 1269145.8 442693 0 152589.2 1133127.5 821635.9 614345.9 0 1002593.3 1174598 1468953.6 713426.6 732379.4 632960.7 714921.5 458719.4 644751.9 504305.9 0 0 952769.3 217773.8 600080.4 524970.1 424643.8 457433.4 577603.6 341798 0 0 974089.5 762670.1 1939971.3 783390.5 0 836316.2 0 371982.2 511825.4 0 0 0 221744.7 0 0 1797886.2 0 1518465.4 0 312304.8 145643 0 0 0 761771.3 589325 347701.8 1194971.5 341902.3 0 362982.4 809539.9 717028.8 1702084.1 2113325.7 582598.9 650658.7 0 0 851959.1 27207.5 0 479350.8 1219838.5 0 557310 448134 882323.4 793685.9 900092.6 634768.6 1430377.7 0 101936 574370.9 866714.4 0 581724.5 425453.4 1758771.4 0 0 935495.8 480858.7 485794.6 0 0 377887.9 475190 0 669193.9 1057072.7 0 22762.4 256186.5 575404.9 642277.8 757810.3 569775.6 543669.1 871844.6 0 593.3967_208.1 - - - - - 593.3967 208.1 4 593.4061_295.1 981689.2 312259.1 350421.2 291801.6 442234.4 0 277802.6 271738.3 0 0 181914.4 139683.1 269458.5 104645.2 251175.9 256725.1 266908.5 124671.8 133045.2 255075.1 248373 227684.3 110987.8 80207.4 301631.7 0 0 121864.2 1030822.9 0 154461.7 191734.5 0 127373.9 82220.5 0 249601.3 354586 460970.1 165888.7 362818.7 0 0 191991.8 179971.8 0 315963.2 448076.9 157657.8 0 0 0 402504.6 252738.9 0 283363.1 196324.4 146968 239888.4 0 555805 0 191184.3 0 268898 259525.8 0 678508.3 43748.6 71136.2 0 454918.5 0 132982.2 0 0 0 0 335419.4 0 0 0 171196.3 151541.9 0 186744.5 0 234616.8 265554.4 512813.7 437001.5 33107.6 217428.9 235518.6 0 480106.1 0 0 90431.9 0 0 0 0 0 402914.2 115526.5 181656.3 434101.1 52508.2 131476.1 0 0 0 277525.9 0 265707 84866.5 303901.8 0 0 342772.2 369193.9 0 0 301381.5 238380.2 0 236373 248761.5 45631.1 0 0 300757.9 0 0 0 559748.2 0 98258.6 468447.4 301207.7 189282 549948.2 395772.5 214653.1 0 0 567043.4 136304 0 0 0 0 0 0 184026.6 276842.7 261619.3 0 0 0 0 0 0 0 0 214729.7 0 0 0 124481.7 0 1012831.7 0 347926.2 302927.2 0 0 0 0 0 267636.4 450717 0 0 0 158632.8 0 0 144693.6 184665.3 0 0 145028.2 0 0 0 0 0 0 0 0 0 0 0 142908.5 0 0 59249.9 0 0 0 0 0 368216.6 78887.2 0 0 0 0 697442.7 0 0 0 0 0 0 193099.5 0 0 0 190505.1 0 184738.9 0 0 488872.1 0 362179.9 0 0 0 0 0 0 0 0 593.4061_295.1 - - - - - 593.4061 295.1 4 593.4704_281 221405.1 0 570192.6 0 512162.6 755626.3 1370236.7 0 0 0 396177.4 1544508 239900 186007.7 741211.4 258329.4 0 401899.9 301345.7 610202.7 702595 843824.4 953602 0 0 0 601583.4 317538.5 0 213769 194471.9 0 0 237084.8 0 0 342807 604426 0 277669.6 795626.3 1484292.3 0 388831.9 0 4762385.6 217551.6 0 0 500829.6 0 0 0 0 157826.3 824237.9 0 592.2 0 0 0 0 274449.9 135634.9 0 486657.8 2335795.5 0 574869.4 0 447655.4 539714.4 1024605 0 0 692455.5 0 0 1780289.9 0 263882.6 0 1258459.4 97850.9 1007187.2 1535591.5 1570773 0 0 92018.2 268640.7 3238302.4 0 0 266968.5 0 0 0 856472.5 0 0 228724.4 0 0 0 10572.2 0 0 0 0 117226.3 434874.2 478157.5 0 937368.2 174455.8 0 331830.8 0 0 771973.6 124705.5 470958.2 0 0 760521 0 867410.3 728236.6 492823.9 0 0 444845.5 1989087.7 0 2313157.7 295528.9 0 0 46792.5 0 0 0 0 848785.6 0 1165299.4 792908.7 233337.3 0 0 0 0 56092.7 0 794569.3 0 0 0 0 0 0 0 0 558634.4 775083.4 1820657.2 2661522 0 0 735588.1 0 0 229996.3 1233704.4 147944.5 124662.7 0 0 53069.9 3280489.9 147688.7 0 392427.8 0 0 300182.2 903923.2 626817.7 856057.1 545142.1 121852.7 499807.9 0 1361892.6 1051832.3 0 0 477407.2 338952.7 666226.8 925082.7 0 0 0 0 0 1219850.8 1552579.9 0 302632.3 1346772.1 0 52229.7 0 0 432160.7 0 0 0 805132.4 0 1275040.3 0 0 0 1857176.8 0 0 0 2367223.6 0 143542.4 0 0 0 0 297488.9 0 0 0 0 0 0 0 1257290.4 718576.3 593.4704_281 - - - - - 593.4704 281 4 593.4789_278.7 36247243 27805621.7 40230443.7 39032573.7 39269805.6 287791618.4 105807486.5 82378392.8 87694162.9 265892486.5 77621965.5 93224070.7 24727701.8 28038291.3 81273822.8 46332355.2 28196851.4 43531967.2 84517637.9 46280566.9 65102589.7 67933024.3 84090011.8 23747638.6 57356655 41901349.1 39808829.4 68236301.2 116885660.6 68145282.9 30951131 81500672.6 58583947.1 44991707.1 45374610.2 60854045.9 36416672.1 71728174 109047874.2 25270207.2 73758353 118416068.4 119976095.5 34517831.7 210560462.4 321154077.9 51866777.1 102411412.7 41187499 41229159.6 32868929 32465349 48957910.1 52032796.4 45216128.8 66292803.2 28964805.8 24483345.7 121289041.1 188110188 18131140.7 95881061.1 72056431.8 37045925.7 15061994.2 94030195.8 180945664.1 55081212.9 160189950.7 35081881.3 80372430.8 32029226.4 144142294.1 18422664.3 52709436.7 44059920.4 11933991.5 176901871.5 182898781.2 101304088 67970649.4 80288963.8 43304149.3 36002396.7 76781380 150671972.8 71296449.7 20650045.1 207640047.8 21349663.1 39684808.9 49058676.8 32796812.4 10761164 53415302 145433365.3 290961294.8 38982982.6 38075085.2 24217907.7 14285212.7 36032441.6 30391449.5 76335213.2 135807397.3 67792352.5 37766092.3 29319404.5 106853899.2 126554377.6 71165756 101580984.4 95249631.5 74376922.4 87938495.3 11036857.9 132374800 51714533.7 35549912.1 167736850.6 53723400.7 62276236 80289245.6 34896930.7 97371638.7 12747259.2 160201089.2 63386411.4 43675392.8 59704408 9838703.2 160431163.1 40729695.8 110577486.4 11290744.8 110351933.5 21822502.3 12208951 153778487 93790316 192450333 30056886 48731138.7 1520454.4 272976853.6 34783641.8 90947641.8 87374653.1 41474434.2 30667226.6 49779552.7 39674916.3 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2961117.4 2742647.2 8180655.3 6739684.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6642748.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13611496.5 9309576.3 3240024.3 3009993.6 8721008.5 5955487.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7826419.4 6020088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12143413.7 12378145.9 2299319.8 3621878.7 11228334.8 9144302.2 0 0 0 0 0 0 0 0 1354618.5 0 0 0 0 0 0 0 0 0 0 0 9248467.4 8641149.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7497560.9 7643713.4 3108729.1 0 594.2563_78 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M+Na-2H Unique NA 594.2563 78 4 594.2889_217.2 74004.3 467814 0 0 0 0 0 299122 0 85634 0 19821.8 0 92266.3 18012.3 0 0 0 293318.9 35592.4 28775.3 0 59723.4 708079 33874.7 663260.3 0 766015.3 0 428099.1 0 219921.7 40371.8 302482.4 251356.9 0 0 37594.9 57123.9 582174.3 0 0 0 337839.9 0 178336.8 0 152873.4 58328.1 473858.6 0 557399.3 199148.5 0 0 176500.1 0 431601 0 0 100016.6 0 165883 13061.4 208013.2 54295.5 0 0 0 0 6747 75259.3 0 778333.2 338065 563550.5 0 0 74080 0 522648.3 0 158932.6 0 89548 261554.7 29245.2 169794.7 354873 0 67673.8 77140.2 18250.1 813952.1 0 0 0 0 0 18976.3 0 638001.1 0 138016 128299.2 83933.5 0 0 0 251686.1 103919.4 83837.3 0 0 0 0 0 0 0 0 249696.8 0 0 0 0 0 0 0 0 0 0 0 0 277993.2 0 0 0 0 0 0 0 0 132809.6 0 0 0 0 0 0 105107.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76441 0 0 0 0 0 0 0 0 0 594.2889_217.2 C15654 Kni 102 M-H Unique NA 594.2889 217.2 3 594.302_198.8 1475911 1067601.2 1079567.5 2067065 1310936.9 1498568 1496833.4 1626068.2 1860572.7 1001695.2 1686448.5 1200732.4 1451580.3 1792877.3 1227562.3 1176835.9 1643506.3 1593796.5 1571320.2 1435785 992675.1 1439369 1299987.3 1299803.6 2392620.7 1294165.3 1749115.5 815403.1 0 1188546.1 1540679.5 1576495.7 1175794.2 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2012053.8 200583.5 1073834.4 1421272.1 1462107.4 1254440.3 1543531 1579868.5 1436530.1 2105438.3 1376993.5 1506507.8 1430004.1 1397057.5 1220048.4 1346059.2 1001165 842259.8 1625614.8 1353681.8 1533802.8 1911840 1551580.6 1843248.5 1206577.8 1691429.7 1264760.5 1131005.8 0 480434.6 1185947.7 1766390.1 1195235.5 1519153.1 1144797.5 634680.1 1406489.9 1335801.4 1429921.8 0 803309.9 2027960.4 1361893.1 1776328.9 1325406.3 871518 1536181.8 330811 1643521.3 1663902.3 1844364 881951.4 1466888.3 1058975.8 1796617.5 1496630.6 1405506.7 1666463.7 1689964.7 1654431.4 1465727.5 1659219.2 1572077 1486058.4 1344978.1 1373028.1 1347584.3 1067303.3 1132460.9 1404466.4 956336.9 1478980.3 952934.6 1214137.4 1311240.2 1175058.6 1011318 1832417.6 2190018.5 1298687.1 1539494.7 715535 1420646.6 1205642.1 969422.7 1135854.5 1248733.7 1259025.2 1299177 1253405.6 1357695 2225577.8 1313858.1 1176411.8 584972.1 1094754.5 1534236.2 1858178.9 0 1138982.4 1190355.6 1498831.1 1502473.8 1440586.2 2408074.3 2153896.5 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0 0 0 0 0 0 121156.8 242332.8 1419603.8 347987.1 382883.9 173524.6 511596.7 364249.3 0 118696.5 0 0 0 265315.2 0 0 508414.2 0 0 1670708.8 0 0 0 220823 0 491035 0 0 133619.3 132285.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501374.8 218283.4 161190.7 337454.4 0 1069281.8 0 0 248268.8 0 0 0 0 0 0 0 0 0 0 0 0 296282.1 0 588044.1 0 0 241396.4 259802.5 0 0 0 0 0 0 299930.2 0 0 328607.5 0 0 246153.4 0 247671.4 0 0 0 0 1105056.1 771014.1 246867.6 0 594.3393_226 C07051 Indinavir M-H2O-H Unique InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N 594.3393 226 4 594.3764_264.6 5707757.1 5287606.4 7224196.7 5631370.4 743658.5 2268271.6 3882730.8 1782511.9 4077222.1 3157834.8 2717694.9 1755327.6 142188.8 2769591.7 1418594.3 1275801.8 327382 1129572.1 6166908.8 3524081.2 956127.5 6474924.5 3493039.9 3113602.8 3121452.1 9478551.3 7969433.7 4423002.5 8527628.6 3227949.6 270402 1999524.5 1021346.8 2171624.6 9713649.1 645571.7 1266086.7 894558.7 4877328.4 354926.4 4791913.7 1894063.8 0 2932376.2 2499542.4 3659292.8 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2142159.5 1826660.2 4073968.7 3081126.3 1751131.6 2719925 2411381.3 3996233.6 7251081.6 5963559.9 2431136.7 3945072.5 4597974 3135176.4 4737301.3 2118433.3 2966897.8 2131091.4 2925926.2 7609028.2 2379599.6 1829433.4 4163549.6 2677783.7 4012993.6 2989618.6 2914192.8 2413656.3 2327520.7 3195567.4 3183322.7 1506138 3990879.7 5169529.9 3643638.3 4315984.6 3196932.2 5364394.9 2846573.2 5375223.8 3358529.1 2509577.9 4105318.1 1687393.9 2217284 4781639.9 2918465.7 4016835.8 2480315.7 5378078.8 8118618.5 3355270.9 2995281.4 3663438.6 3522950.9 3330249.3 3346640.8 4614664.7 1622307.2 4222985.9 8422192.2 6274357.4 2652022 3664368.8 3242327 870991.8 3680872.3 3143386.5 4989017.1 2178583.8 2650910.4 2441768.3 6467288 7538849.8 3877144.1 3905265 2326084.9 2825540.7 4095359.2 3228271.1 4581690.1 2289409.1 2873026.3 3104710.4 2473188 2488043.8 2039033.8 5232167.9 2080441.9 4243023.1 2904200.3 2231408.6 3280795 4841992.1 2565600.7 6270190.6 3515521.6 2538819.2 2143133.8 4128764.2 1712444.6 3817204.9 3248399.2 5222274.9 3224864.4 3801123.6 2130138.3 1917717.2 6786000.6 2842692.1 3001360.2 5690413.9 3120420.3 5232331.8 7900654.1 6063506.6 2460744 3108587.5 3882362.1 2768356.2 9748790.2 3761990.2 5114401.4 1851866.8 4621387.3 4482073 3801804.4 2467369.7 3488811.8 3493069.2 2156673.7 5085989.4 3408025.1 2308755 3798893.6 2102600.6 6123655.2 2121909.7 2447648.1 2692528.4 4181179.4 2816810.2 4609619.1 2861422.5 7294198.8 4603648.7 2504401.7 3545782.4 3741102.3 5739627.8 3413251.4 3426639.9 4780414.5 6323184.8 3762096.9 4582444.1 2559740 1902958 6514190.2 2200580.1 3035059.2 3068984.2 1970216.1 4349470.2 3795651 10302846.3 3109311.7 2458171.2 2560231.8 3579745.6 3577956.6 3776812.2 3555922.1 2894439 4480494.9 595.2886_168.9 C08780 Salannin M-H Unique NA 595.2886 168.9 2 595.3067_199.2 0 169232.2 156354.9 138060.9 93070.7 607282 0 0 231214.4 279286.8 0 206350.6 253756.1 148107.1 94960.4 0 223681.9 0 0 176202.9 0 0 0 115824.3 0 0 284404 0 0 0 267477.2 0 0 0 114909.2 173540.5 97236.5 105875.9 205301.3 0 107270.9 184408.4 129737.7 212327.7 56177.4 0 120740.2 183425.9 129883.9 0 536485.4 218212.8 157526.2 546474.4 0 0 0 0 0 0 352306.5 359139.2 0 0 165202.9 0 219931.2 0 215669.7 29505.6 0 162169.5 101954.6 0 0 0 158348.2 0 0 103116.1 0 0 0 0 0 115505.4 0 0 0 92047.4 0 0 0 0 0 0 0 116608.1 0 228225.6 183104.7 82173.4 88452 88344.7 0 0 294055.3 0 0 0 141508.9 576936.1 0 0 0 239273.2 125382.2 0 152912.3 0 0 0 0 0 0 0 0 195498.2 0 0 131054.1 0 0 0 191604 0 146274.5 0 0 0 0 0 0 0 0 312625 0 0 160933.1 240943.3 0 0 0 0 0 0 90170.2 154500.2 103946.1 184643.2 0 224296.2 0 0 0 0 94783.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206712.2 0 0 345215.9 304921.6 0 0 0 0 0 0 178095.5 192129.4 54595.9 288828.1 0 147141.2 0 154558.5 288450 0 0 0 0 0 0 0 0 0 0 0 0 232007.6 170174.8 0 0 0 0 0 0 0 0 0 29189.4 0 0 0 0 0 0 0 0 595.3067_199.2 C08795;C08805;C09135;C20787 Cucurbitacin C;Cucurbitacin Q;Montanin;2324-Dihydrocucurbitacin B M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=DGIGXLXLGBAJJN-BUHFOSPRNA-N;NA;NA;NA 595.3067 199.2 4;4;4;4 595.3435_203.2 114910.4 620992.1 592530.5 743076 0 0 0 30043.6 205063.5 0 502191 12734.8 0 0 0 107100.7 15049.1 0 362621.2 0 3014 0 64586.9 0 0 0 339278.6 25779.5 0 137271.8 18784.8 104522 0 0 0 0 0 0 0 0 0 575203.8 0 0 0 0 40644.9 0 0 38599.4 32795.6 40336.9 343552.4 202768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112384 0 0 15257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149514.8 169272.2 0 104320.8 243648 56530.4 0 0 0 0 113367.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33063.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64622.8 0 0 0 33328.8 0 0 0 0 0 24691.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305731.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306049.7 0 68765.1 200206 0 96232.8 0 0 0 0 0 0 0 0 0 193260.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110265.4 0 0 595.3435_203.2 C09144 C-Curarine;C-Curarine I M-H Unique NA 595.3435 203.2 3 595.3502_68.7 96054.7 0 0 0 919670.3 41237.1 230128.8 73869.9 0 536943.4 75936 378308.5 0 107188.3 0 0 866355.5 733331 156242.6 0 424765 0 136621.9 27120.4 26527.5 0 0 40941.8 0 0 1569467.5 32024.8 0 366144.2 51816.7 0 0 50086.6 73233.6 0 0 554253.1 0 0 375888 205326.3 1806552.7 11967 0 0 0 87599.5 0 0 0 0 0 0 0 522320.9 86940.1 0 23911 0 100593.1 120304.9 0 136846.2 0 305696.4 147938.6 189249.6 175331.9 177911.3 0 0 146677.7 478394 0 1092745.8 0 2145947 155049 130574.7 87441.6 0 77821.1 132502.8 237379.7 47102.3 359007.1 0 181296.8 77507.9 93049.6 0 1165478.5 0 0 14361.6 0 0 0 1235797.9 2114290.2 1499659.2 52895.4 120606.2 75013.6 522001.7 37064.1 0 0 223887.6 0 0 50047.7 0 132987.8 0 158717.6 0 146229.5 0 360209.1 54392.6 0 152179.2 0 285242.1 0 0 221471.5 20557.5 0 0 106721.7 0 0 86785.4 129180.8 0 84728 147298.6 34458.5 210947 0 0 23618.9 0 0 0 34207.1 0 0 0 0 776041.8 91018.9 157273.7 251716.2 62425.9 0 439749.2 0 492838.8 0 0 0 0 467153.8 854852.6 192922 0 0 0 0 61434.7 153817.6 0 0 100922.4 0 1106030.9 0 230883 0 456922.2 111597.5 0 130772.4 187697.5 30629.4 0 0 0 0 0 0 0 0 0 0 0 363770.3 0 557679.3 162778.6 151477.8 17873.4 0 0 359156.5 0 0 172115.9 521603.1 2289686.6 0 58069.5 587265.4 381773.9 0 0 0 465502.4 0 4107.8 228259.6 0 1650121.3 0 38338.1 5247.8 0 25957.2 177169.3 350740.6 1200.4 34719.7 0 0 248770.2 0 0 0 0 595.3502_68.7 C05789 L-Urobilinogen;L-Stercobilinogen;Stercobilinogen M-H Unique InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N 595.3502 68.7 2 595.3685_294.5 364964 702591.6 739670.7 837301.9 495225.3 0 714160.7 751085.5 0 0 725486.2 655260.6 372896.1 303417.4 498257.8 556145.4 340206.1 428217.7 0 0 769191.2 1424307.6 462625.8 291266.3 0 347698.6 610639.1 406252.5 514353.1 352018.2 293544.3 483331.2 203308.9 433702.1 392276.1 418428.5 504985.2 325233.5 0 208545.5 0 0 0 214520.9 461844.9 0 296108.9 0 0 0 324473.2 583599 0 0 648805.6 574777.6 500275.4 556804.4 335106.3 609951.5 465526.6 0 335282.2 802459.1 678144.9 436369.1 0 417977.1 747119.7 429780.3 519790 410439.9 0 0 0 0 491367.4 0 0 511633.5 0 475075.8 304481.5 586099.1 388148.4 0 425165.5 0 347398 429339.1 0 0 290790.4 0 668194.7 289098.1 0 0 277082.3 345805.2 281860.9 0 314098.3 255014.9 0 235873.1 758436.4 338538.9 0 344959.9 289097 265780.6 301105.5 0 0 241945.5 0 372866.8 372901.9 0 581040.8 916520.2 274676.6 0 328974.9 0 0 310142.2 0 0 236922.7 0 713110.4 1490707.3 250833 0 323281 1062805.5 0 0 0 323521.6 324950.3 347839.4 0 314494.2 0 0 283933.1 0 0 52617 0 0 0 0 0 0 0 1206022.5 0 0 0 456854.2 49304.6 0 0 0 0 1852242.5 0 0 0 0 0 0 0 1669593.8 463692.1 0 0 0 0 0 2485308.1 0 150819 0 778956.9 0 0 1367365.1 2357421.8 0 0 2326451.1 0 0 280483.7 0 45729.6 402079.6 0 0 0 0 300235.9 46238.5 0 0 76252.6 78464.4 0 223623.3 0 325530.5 0 72037.3 0 225824.8 1909.3 0 0 164984.1 12468132.8 0 85810.6 31747.1 0 0 0 128399.1 0 193696.7 105247.9 0 0 0 0 0 20853.4 0 0 0 0 0 0 595.3685_294.5 C09192 Synaptolepis factor K1 M-H2O-H Unique NA 595.3685 294.5 4 595.3815_256.3 1759584.9 1839336.1 2384261.5 1796323.9 0 524395.8 1228446.1 313730.7 843671.4 0 0 0 0 693091.6 0 0 0 0 1261911 0 0 2003886.3 731988 526823.8 0 3439477.5 3377411.5 1227129.8 1896121.8 441125.7 0 0 0 55515.5 3779790.7 0 0 0 745663.4 0 785445 1586168.9 0 136580.3 608460.1 0 0 175782 2415524.3 2166633.6 2303468.8 2028618.5 1610655.6 1748278.1 313828.3 532989.4 0 0 204146.7 211599.6 31568.3 0 206174.9 301676.2 286578.6 326874.5 0 183262.9 140702.8 0 0 0 0 171076.4 1296996.8 1290640.2 0 0 0 0 2064476.6 0 565638.1 0 464755.7 715846.9 260010 454724.8 0 13668.5 283698.5 2469267.9 132304.9 193318.2 0 0 6455385.5 355629.6 307277 305816.4 2434884.2 1313145.9 2291009.8 1150429.9 629104.5 748409.8 592726.7 488241.5 526644.4 397755.5 0 130079.7 0 0 0 498597.9 0 394860.5 563681.9 0 363182.5 126302.4 684786.3 1386868.6 312023.9 0 0 268525 221243.9 0 672309.7 0 460777 523677.1 277229.8 496053.4 283032.1 0 0 0 0 246135.6 178320.5 0 0 387139 567800.5 385339.2 461833.6 705538 774915.3 470232.9 0 0 0 0 0 0 0 0 0 0 0 0 496710.4 0 0 0 0 0 0 0 0 471806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475102.6 0 745593.2 0 0 0 0 0 0 0 0 0 541189.3 0 0 0 0 0 0 0 0 0 0 0 542904.8 540300.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613874.5 550518 542977.3 546383.1 595.3815_256.3 C08580 Astaxanthin M-H Unique InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N 595.3815 256.3 3 595.4355_283.5 895568.6 0 288673.2 533698.1 0 2466262.4 2557348.4 1408569.3 1067877.4 0 0 1503120.8 0 0 791490.1 661139.5 0 0 0 0 0 0 1901293.7 0 431816.2 419364.2 0 0 0 0 0 1067368 2647931.7 341417.8 0 980049.5 0 0 1696498.2 0 949633.7 2812885.3 971911.3 0 2688372.3 4672694.3 775438.4 0 421765.4 405802 0 0 0 406941.8 475350.6 859530.1 0 0 807800.9 0 0 0 1088607.3 0 0 0 3407564.3 0 965909.7 0 0 0 0 618391.5 0 0 0 1929797.3 2127779.9 0 0 668382.1 0 0 1786660 4672628.3 2428165.8 0 0 0 0 0 0 408300.7 642454.3 0 0 585726.7 0 0 0 0 0 2118771.1 0 0 0 0 0 845208.4 0 0 0 763016.1 877701 0 1874010.2 0 0 1353309 0 0 0 0 398551.5 0 3795775.7 0 87327.1 119846.5 0 1504882.3 0 0 0 2236882.5 0 0 1517559.4 0 1257699 0 0 0 2784155.2 0 0 0 0 0 0 0 610993.1 0 3918251.8 0 0 0 0 0 715154.1 1776882.8 0 482449.7 0 0 877347.9 0 0 0 0 0 0 0 0 0 0 0 0 0 3559354.5 0 0 0 783720.8 0 0 919320.7 0 0 1972428.6 0 955841.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993203.2 0 0 0 0 871414.2 0 0 1204248.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2450305.9 0 0 0 0 756266.8 1400533.9 0 0 0 0 595.4355_283.5 - - - - - 595.4355 283.5 4 595.4851_286.5 238186 81782.8 807092.8 646476.1 118989.7 11477035.3 5458549.8 4204685.7 4415318.9 12156699.1 1567718.1 2876043.3 89649.1 0 1820795 916971.3 215881.2 210727.8 2245743.8 644708.2 1786185 2296102.7 4478614.1 0 2078376.8 540610.8 692582.9 1401586.6 4671539.6 1179805.5 270231.3 3555332.9 2988590.6 572677 246206.3 2078587.1 240759.5 1584601.3 1129987.3 163198.6 1721455.3 3965523.2 3409722.5 128473.8 11416049 10354001 1031761.1 1568062 650995.9 539349.3 76445.2 282188.1 1240032 1686850.8 889884.7 2027147.8 640207.6 356993.1 2728340.1 3411629.3 0 2538905 2583091.3 574706 0 1801772.1 8615635.3 1375549.9 4250727.6 99005.5 1548786.8 450302.6 5565336.5 0 1049147.3 618393.8 0 8922688.2 5993041.8 3316471.7 1541450.8 3194061 594050.2 78406.9 2705378.4 7449335.1 3327802.2 0 5243867.3 0 265074.4 1043461 0 0 683198.8 5658392.2 13912243.2 174605.3 359608.5 0 0 1803760.1 314623.8 4347153 4114625.1 953049.9 0 710539.4 3396447.5 5089466.4 2462594.7 2828920.1 2837442.2 2791683.1 1059368.1 82742.8 4428673.8 0 0 4143581.8 700637.9 0 3130459.5 900934.5 2980609.6 0 3937049.3 1187328.3 1096337.2 2348295.5 0 7478847.4 390796 4061331.1 0 3436505.1 0 0 4275286 2390206.7 6740627.6 0 961485.6 7686.3 9633396.3 116786.9 5342044.5 4872913.2 1588889.1 475733.8 1227028.2 0 4217924.4 0 7176385.3 200645.2 693169.7 1034603.9 1690097.2 1480811.8 1655057.4 3786946.6 963233 1156256.8 0 4552537.6 1928903.9 747758.7 15654342 679852 275836.3 1970373.3 2278336.2 2089730.8 795685 181532.2 4465295.2 621399.6 1043691.4 843231.1 8529971.4 569175.5 773185.3 169204 1489024.9 351225.2 2456956.5 1139601.5 0 1074402.4 3894053.2 606753.2 9518152.2 0 2087326.9 3510621.1 1934934.3 3343196.4 894810.3 857374.8 1220127.8 1641344.5 2383040.6 15006323.8 2156511 2295177.1 2305467.4 1468953.4 1669875.4 1175030.4 1855510.8 2359828 3728210.1 1567394.8 1383157.3 905046.7 2942900.4 1106765.6 1044751.2 2996294.7 2093691.9 2436464.7 1287877.7 1240640 17065066.4 1852685.5 970046.2 976232.3 1423217 1393009.1 1414567.3 2030256.6 909324.2 825013.4 0 1040756.6 0 1692320.9 1310641.7 1419931.8 997826.6 2054361.6 732806.7 1284123.2 1181336.4 915674.2 0 595.4851_286.5 - - - - - 595.4851 286.5 4 595.4947_296.8 8799198.5 5374573 5576765.6 5150549.9 15161264 75821128.7 15785863.3 8071047 22661772.1 43720257.8 25133697.9 20091291.3 3960294.5 7784497.4 20228061.7 7830327.6 4527731.2 21427425.5 18474489.9 8243748 12966486.5 13405910.6 14639703 5004773.6 11153722.4 6086837.9 5950007.7 15769844 19060456.6 21333624.4 5639664.6 9311370 15521109.5 8114539.2 13020845.9 13275183.8 7994855.2 13458970.3 41697391.5 7968853.3 18746334.5 40133653 42693577.5 6982195.2 38113618.3 102659727.2 11200749.1 42846442.8 7450774.1 7950093.1 9193880.8 10013757.1 9121685 10209060.8 9737328.6 11391667.6 7661997.6 6215553.9 35460596.9 55099038.6 3548287.9 32143136.1 11678691 7938620.9 3322255.1 24681159.8 13534515.8 14770490.7 45148595.8 13426458.6 29251620.9 16877959.1 15720064.6 5483837 10509596 9495038.4 9006502.1 18688282.8 53975637.6 15417339.5 17588788.4 8248189.5 16723690.6 9345464.4 7298868.8 11352014 8360409.8 7794763 61866625.7 9922392.7 11471090.2 13203379.4 9157157.5 3940339.2 14143864 44837443.9 100312380.4 9025502.9 9086980.5 9484497.8 2643337.3 2321179.8 2605433.5 10559750.3 49957008.7 23986772.1 13216141.1 868094.3 23983767.9 33622061.5 24830631 44790574.3 34955054.3 11893573.2 21722160.4 0 19008047.2 29013944.9 2556727.7 42189093.4 9441159.4 35534384.3 25799709.4 2135411.3 45367122.5 2520025.7 14157090.2 20950071.3 10073084.2 11809994.4 4228152.6 22356061.1 2859433.6 47842770.3 5720603.8 11038645.2 5789831.4 11880528.8 43900863.5 24077789.4 29911432.9 5308728.2 10135263.3 0 59044761 0 19929484.8 18771329.9 15085267.4 9301911.7 12133009.6 9139961.8 30003854 5776093.2 14280054.2 10407598.3 17239491.4 25335399.6 21737013.4 16562336.9 29918030.7 16331264.6 17585926.9 24570277.4 6717442.3 35226418.5 7414497.9 12432080.1 88828932.9 12644617.4 17327098.8 9691503.3 25107267.8 11569338.9 8714118.5 7146627.5 24944800.7 13371138.4 11775664.7 21408175.3 113540079.8 15382890.7 11009532.6 9112558.8 10035622.4 11338639.9 9736617.8 12229693.4 6211038.8 13388858.4 12718627.7 9193470.5 37316245.3 9350778.8 11839395.5 16980050.2 12612786.1 12573834.7 8227181.3 6615177.1 6548660 6922049.7 10863403.3 87544849.7 35711383.6 9819644.2 25571756.5 17159832.1 8806806.2 15042548.7 15408882.2 18485450.4 56509948.4 9713370 14905818.8 9347382.9 15325466.2 9959986.4 9246436.2 38052375.4 12968761.8 23879147.2 7014508.2 7640258.9 96943437.3 19760672.7 10694667.9 12011219.8 10187613.4 30253781.6 11585475.3 34533825.1 9564829.6 9713861.8 0 9242548.8 32579768.6 20021162.1 14225664.1 17365381.7 8470542.2 11392931 6768081 6509876 6444332.2 6357938.8 7520911.5 595.4947_296.8 - - - - - 595.4947 296.8 4 595.4963_19.5 153080.1 0 7677.1 417786.6 1066177.5 856005.4 390495.7 206517.1 381182.6 1245109.8 300048.8 399571.8 412481.4 265496.2 490764.8 185271.4 351558.4 577808.3 200806 313276.2 194484.9 831852.9 12944.7 261721 736323.8 613245.7 287873.2 675845 270766.2 23764 167299.1 275141.1 382440.4 240416.5 501185 412945 141438.6 129489.6 273324.9 279426.6 340878.8 1528367.1 289453.7 348991.8 204083.5 1128149.8 419232.1 278684.7 24292.1 278795.3 722455.4 0 95726.4 0 287218 333942 390453.8 846347.6 380779.9 103789.1 272948.5 441802.4 657665.9 1460207.1 316867.6 412599.6 541222.4 470893 221485.1 647671.9 250906.9 256794.9 133684.9 219313.1 141767.4 450931.6 223169.3 1043339.7 191348.2 57467.9 35613.3 457561.4 360671.5 217094.3 360984.7 242508.9 206874.8 127937 229653.5 930323.8 1832407.2 197555.9 210014.4 203961.5 164184.2 459888.6 694406 678236.9 510208.8 428528.1 0 64643.8 63514.5 400815 409893.6 230143.2 911840.1 623319.9 714142.1 377045.9 170148.3 391018.3 282732 231484.9 136023.6 240991.1 342357.5 431071.3 289855.2 559006 270262.9 235291.6 431716.8 113460.6 261216.2 329214.3 1065451.3 363166.8 513815.9 175479.4 241291.7 669263.8 299426.6 589208.2 124573.8 623629 133593.1 193481.3 251058.8 402487.6 474298.3 185468.7 466356.9 234054.3 796293.4 233547 2369053.3 1092037.8 73146.9 314363.5 323853.3 184133.3 237591.8 232639.9 583972.2 130117.1 533811.8 140145.4 305548.9 264185.9 651513.1 319988.9 241652.4 1045308.5 266853.7 852236.4 246252.8 410160.2 997629.4 487759.2 470284.1 226153.5 250333.6 2140271.6 159688.1 197637.8 194904.1 282859 192561.4 276501.1 1165739.5 413976.6 211890 228277.5 278784.5 231994.7 996556.2 903458.2 215208.8 173350.4 288089.5 244137.9 273876.5 528478.4 254939.8 254857 198269.4 238204.3 0 2170723.7 135220.2 57840.9 272653.7 468604.7 213248 238989.5 311987.3 323201.9 312071.7 1013757.5 800430.7 199481 677359.1 127408.6 276157.1 582047.3 861063.4 45711.5 256592.8 506294.4 541902.3 272353.7 149197.8 65469.3 1128913.9 522381.9 120491.1 322336.1 233169.1 956574.6 196309.7 551117.6 216141.6 323119.8 551879.4 185791.8 393469.8 755732.9 196051.1 183032.8 213992.5 79174.3 180220.1 706243.9 327680.6 223795.8 152078.2 595.4963_19.5 - - - - - 595.4963 19.5 4 595.5553_169.1 0 0 0 0 0 25825.6 36961 102111.5 57626.3 0 0 0 50386.1 0 0 0 43489 0 88710.5 0 0 0 0 0 5401 56885.8 0 0 46394.7 0 50071.4 93711.6 35535.8 4208.1 0 47387.8 0 0 0 51906.9 0 0 35325.1 0 0 0 5254.7 0 49172.7 52992.3 44988.3 0 53802.2 29651.7 91889.3 100859.6 46164.6 0 0 0 17767.1 0 0 50883 0 0 0 0 20135 0 0 0 0 0 0 39485.5 0 0 24459.1 0 0 0 0 41069.3 0 0 0 0 0 0 0 102914 0 0 50702.5 0 0 34643.9 0 0 0 54447.3 0 0 8277.4 0 0 0 0 0 36256 0 0 0 0 0 0 0 0 39332.7 0 0 0 0 0 0 0 0 0 42411.8 0 0 0 0 0 0 0 0 58388.3 0 29180 0 0 0 0 0 72495.2 0 0 0 0 0 36156.5 0 0 26344.6 0 0 0 0 0 42208.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112144.9 0 0 0 39193.3 0 0 0 0 0 23669.9 49698.3 0 0 0 0 0 0 94198.4 0 0 0 0 0 46043.5 0 0 34800.2 0 0 0 0 23456 54740.3 0 0 0 0 0 0 41994.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 595.5553_169.1 - - - - - 595.5553 169.1 4 596.274_196.2 338920.3 277070.3 289515.8 198138.9 220314.8 90899.8 228490.1 252849.1 122794.8 47900.4 140443.1 112798.7 183845.9 190010.6 181691.4 201384.4 161381.8 282032.9 98162.6 232875.8 25433.4 125015.6 223624.8 206297.1 68451.3 184755.8 152883.4 0 45367.2 0 167263.5 421414.1 16705.5 0 287320 85641.5 121898.8 118973 110632.7 197886.9 77492.8 106847.9 128908.1 119725.5 25876.2 0 165273.3 105940.7 44937 166174.4 50082.2 92181.9 184421.4 131797 287831 249227.7 153837.7 456932.6 122831.2 68807.4 289579.3 261261.3 0 165393 297493.3 0 179473.7 115584.7 94880.1 71503.3 87816 148711 45670 155728.2 131215.2 209983.5 258926.6 35173.2 230745 85128.5 0 104531.1 52054.6 102563.9 45576.8 130414.7 0 134017.9 163308.6 101063.2 236587.1 115736.9 59308.3 274359.8 84832.9 55628.1 84043.9 58332.8 43220.5 75099.4 105536.8 67874.6 57119.6 75526.7 64606.9 167250.2 93112.4 105919.4 276899.9 203327.6 144396.7 152362.6 176441.7 73162.5 222511.2 139416.9 129127 102906.7 138763.2 117427.3 153826.4 151456.1 0 85850.5 105092.4 241994.1 0 0 100826.5 50851.3 391169.7 49348.6 75455.3 0 0 134288 136321.3 0 28470.2 179322.4 56883.4 75103.6 33240.6 0 194190.1 351651.2 276708.2 322099.1 90057.7 284343.2 96909.9 0 0 59438.3 255505.3 54211.6 178655.4 0 0 154538.3 132526.5 121678.4 126605.4 132156.7 0 0 88117.4 149420.8 0 65431.1 0 0 83133.7 0 0 0 233306.7 102874.7 0 107254.8 46226.1 334151.7 0 0 93256.8 0 209197.7 0 0 0 151978.2 0 0 162143.7 159409.2 121153.6 121750.4 0 0 84984.7 0 95081.6 331743.3 71894.6 0 0 179349.2 134533.8 195756.9 0 0 0 369366.8 0 68905.8 117467.6 0 37953.6 95671.6 0 0 154046 49417.2 79722.7 0 224402.6 347193.2 246828.6 133034.6 0 0 128995.2 59162.7 55675 0 0 136002.1 126294.8 90313.4 87096.8 147153.3 258263.7 85071.3 112101.9 187105.5 101122.1 95069.6 596.274_196.2 C00832;C17588;C17712 Paromomycin;Paromomycin I;Aminosidin;Catenulin;Hydroxymycin;Monomycin A;Zygomycin A1;Neomycin E;6-Deamino-6-hydroxyneomycin C;6-Hydroxyneomycin C;Neomycin Y2;Paromomycin II;Neomycin F M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N;NA;NA 596.274 196.2 4;4;4 596.284_183.2 3341823.2 2053375.1 2607747.7 2493162.8 2434108.1 3564496.7 2828049.2 4293935 2298990.2 2456717.1 3179075.5 2049146.1 2768722.8 1963104.3 2470372.6 1880100.4 2295968.3 3696159.9 3296811.3 2738585.5 809194.4 2623254.2 2684226.6 2413026.8 2453060.7 2766465.1 2468436.3 2763562.9 2562983.5 3094917.8 2281547.1 5549459.8 2082914.8 626539.5 3701131.3 1911522.7 2097028.5 2025022.1 2014609.1 3479994.6 1154406.2 2007043.6 1861507.6 1527864.1 2101011.4 3670215.1 1608620.7 1276569.8 2228843 1841751.6 1642427.4 1648654.9 2280772.9 2002511.7 4174162.6 4399331.7 2153675.1 2688074.1 2488715.3 1741120.7 2543148 3790457 4380767.2 4307913.6 2668968.7 2144577.1 2364377 1642249.9 2611978.9 1824328.7 3410559.6 1674590.2 1534491.2 1383026.2 2138763.4 2203877.9 1559479.1 1483006.7 1971507.9 2561674.6 4681499.5 2299369.2 1783304.3 2561482.6 2855851.2 2552800.4 3229419.6 1757959.9 2240940.2 1568549.3 2686809.4 4745104.9 2114633.5 1492542.7 2918541.2 1978976.5 2799461.3 2163423.4 2040624.8 1903943.8 1595786.8 2094435.7 2180532.6 916491 2576397.5 2169746.7 2963067.2 2129000.4 2456018.5 3904569.2 2171654.5 3859914.4 2506828.1 1660164.7 3062738.3 1351914.9 1816895.3 3617419.1 2495651.6 2947334.7 2249057.8 4023168.4 3018589.5 2473485 1914024.3 3091523.9 2411351.2 2311811 2134322.8 3296333.8 1503989.4 2615242.7 2925617.9 4634268.2 1508474.6 2522115.6 2604471.6 405642.5 2316679.4 2346610.2 3556952 1296110.4 2048511.1 1914287.8 4318180.4 3215511.9 2308245.7 3003348.7 1533845.2 2211074.2 3142299.1 2349181.8 3551822 1410843.5 3231183.9 2477654.4 1960716 2227896.7 1681229.2 2793959.4 1343699.7 3741190.9 2422612.4 1466332.7 3221103.2 3755313.6 1760980.4 2921739 2758661.9 1984113.5 1397062 2914547 1091684.3 2768738.8 2460015 2712041.6 2632459.1 2338866.3 1233764.5 1524067.9 2748572.1 1706846.1 2386335.4 1959415.6 1939787.6 2397467.7 4337894.7 2829004.6 1111910 1923951.4 2929907.4 2137822.4 5283117.1 2499805.2 3606516.2 1495294.2 2953126.1 3256902.7 1891005.7 1766098.4 2137555.9 2088228.9 1468980.2 3445251.5 2313952.8 1456019.1 2520645.4 1253289.9 3812688.3 1401915.3 1639821.7 1853675 2522797.6 1814521.4 2997258.6 1786447.2 4813008.1 2794474.6 1627576.7 2391076.3 2438469.9 2570166.6 2092324.2 2205663.9 3440386.9 4495978 2563489.5 3766217.2 2180798.3 1440625.2 2788194.5 1417394.7 2261967 2557084.9 1740638.1 1969752.5 2669241.7 4660981.1 1994144.2 2206288.2 2234435.7 2716509.6 2439703.6 2570047.3 2510238.2 2152683.4 3967288.7 596.284_183.2 C07545;C08688;C20590 alpha-Ergocryptine;Hypaconitine;beta-Ergocryptine M+Na-2H;M-H2O-H;M+Na-2H Multiple NA;NA;NA 596.284 183.2 4;4;4 596.2936_168.8 1054502.9 625184.7 1077432.7 1593742.6 1041536.5 1894712.6 1125395.8 2197548.9 991093.8 1155186.2 2279101 929223.7 1166939.5 442169.5 1022374.2 548983.5 968525.9 2154148.1 1677202.7 820104.9 1043936.9 1286085.1 1048706.4 822781.6 958075.5 1142991.3 1136119.2 1833251.7 1283402.6 2095758.2 2150608.3 2398529.9 978117.8 395124.9 1204228 966781.5 1035361 887046.3 601346.2 1807165.6 604951 1144369.2 1115348.4 716468.2 1255790.3 2117785.1 636723.1 562154.1 1050353.9 952722.9 792476.8 751494 988266.2 970123.6 2965493 2355541.9 1087112.6 1144786.7 1148924.4 989613.8 911358.9 2678569.1 1636541.5 1822722.5 1189683.9 859217.9 1027052.6 697180 1221406.2 906898.9 1597020.2 711812.8 716070 624409.1 990579.3 979758.8 607657.3 701812.5 794480.2 1927732.2 2049523.7 1411032.7 1274126.6 1153751.6 1326508.5 1469250.2 1312796.8 673288.9 1085493.8 801670.1 1041245 2589523.3 1132364.4 590706.4 1491187.5 805184.3 1127928.9 1128716.1 893258.8 948414.4 647599.1 1364271.1 1326572.3 378198.8 1148092.3 1391114.6 1046948.9 768011.2 888888.5 2081965.9 735891.5 1451357.1 885241 601279.9 1484692.4 562093.8 966365.2 1698402.6 1038002.9 1046887.1 1126089.6 1473923.8 1816127.4 1302630.5 1122672.9 1443040.3 1001095.1 1981297.8 1811804.7 1854996.7 404292 2227840.3 1178212.5 1913915.1 425154.9 1011343.1 903085.9 176008.9 1062450.3 1294341.5 1475780.4 607869.6 745116.4 1072030.6 2730823.9 1148908.7 1158198.8 1135902.1 999234.1 702586.4 1404929.9 828480.5 1675777.6 783316.5 1709151 1379192 783488.9 991066.8 751256.5 719487.5 643531.6 1084931.8 934548.5 885666.2 2336609 1997519.4 994943.1 1280208.9 1772541.8 842189.3 691725 1412086 375971.9 1028019.2 874441.7 1427177.9 1314040.1 1058420.8 521771.4 604181.8 1587256.7 1119476 1139031.2 1572847.6 946437.5 987984.1 1907978.4 1435248.3 495617.8 899127.6 1146998.8 1406383.3 3259982.1 1562188.3 1523895.8 446586.8 1870171.9 1349446.9 1080526.5 602589.3 1198148.6 846362.3 711722.1 2031663.4 1403243.8 745848.5 1861912.5 873438 1381807 892444.4 582122 607310.2 963763.6 653503.4 1424304.2 914599.8 3220550.5 1415055.3 787652.1 1382186.7 1765569.9 1517532.7 772383.3 740767.4 1003594.2 2133805.4 783123.5 1564278.3 1099108.5 679341.9 1136304 620975 847466.4 645259.5 0 1129731.9 1048844.7 2241388.2 1314124.8 1500883.8 765957.7 1523684.7 1534957.4 1039451.3 1282703.3 1043371.3 1880909.2 596.2936_168.8 C08780 Salannin M_[-0] Unique NA 596.2936 168.8 2 596.3541_68.7 0 0 0 0 380019.5 44491.5 0 25346.2 0 177409.1 0 202072.6 0 0 0 0 317000.5 270296.1 0 0 120162.8 0 22291.5 0 0 0 0 0 0 0 500843.6 0 0 13269.3 0 0 0 0 0 0 0 124374.2 0 0 88499.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82925.5 0 0 0 0 0 0 0 0 0 0 0 0 54230.5 0 0 0 0 79847.7 0 191773.4 0 507185.5 0 0 0 0 0 0 86326.2 0 57316 0 0 11217.9 0 29989.1 545211.8 0 0 0 0 0 0 382822.2 643948.2 436796.3 0 0 0 122934.4 0 0 0 55157.9 0 0 0 0 0 0 0 0 39986.6 0 81625.1 0 0 21429.8 0 26533.2 0 0 63981.4 0 0 28057.2 0 0 0 0 0 0 0 0 0 57531.1 0 0 0 0 0 0 0 0 0 0 0 161360.4 0 0 0 0 0 161006 0 0 0 0 0 0 187704.8 139181.4 0 0 0 0 0 0 0 0 0 0 0 152825.5 0 0 0 91405.3 0 0 0 90941.7 0 0 0 0 0 0 0 0 0 0 0 0 21424.4 0 190655.7 46918.8 39945.3 0 0 0 73887.7 0 0 60803.6 138196.3 839077.9 0 0 209813.1 51891.9 0 0 0 87664.4 0 0 84080.7 0 528589.4 0 0 31930.8 0 0 0 116783.6 0 0 0 0 66652.7 0 0 0 0 596.3541_68.7 C05789 L-Urobilinogen;L-Stercobilinogen;Stercobilinogen M_[-0] Unique InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N 596.3541 68.7 2 596.3934_198.6 134386.5 260628.3 0 0 127056.4 0 0 140008.2 186134.1 118935.8 122963.4 218637.7 0 0 175967.8 178081.5 119322 271926.8 120810.1 120284.5 116476.2 129922.1 188623.5 117589.3 276514.3 144727.2 117794.1 195892 183558.9 145188.5 1111187.6 193595.8 0 159195.7 161387.2 0 171525.6 168980.4 192794.3 164339.9 176006.3 0 286290.6 124532.4 0 0 217285.2 260955.1 294594.7 334789.2 372266.5 0 93926 71175.1 17691 72408.5 2837.1 0 5773.3 0 80664.3 89438.8 0 50930.5 59842.1 79197.3 220161.6 0 35371.6 190785.5 0 43938.5 99778.1 299316 249153.5 166529.6 202429.5 117830.2 182774.6 159207.5 411717.1 353323.1 210094.1 76104.5 183172.4 432075.9 417281.7 377348.1 246757 138821 335113 628392.9 494396.8 783269.1 356812 276987.2 0 368481.5 562056.3 618622.3 307233.4 414083 508972.5 212899.7 88085.1 264622.5 163594.7 118042.2 110784.9 78274.9 10905.3 41918.5 37319.9 0 0 141899.4 75572.1 0 96578.2 286768.2 183369.5 30238.9 222056.2 509668.5 425771.8 0 318909.9 254867.2 191677.2 115856.8 385113.8 363114.6 292865.3 131846.5 293352.4 337839 101452.1 39382.5 0 172700.2 133000.5 403687.8 443731 617755.1 224552.9 271188.9 489192.5 707019.7 421170.3 263099.9 238354.9 165579.5 256170.2 253031.4 0 134700.2 133206.9 301062.3 0 129220.1 119269.4 0 104626.7 0 0 1512039.5 361559.5 251840.9 113489.3 137458.6 107659.9 228528.8 139890 149808.4 226952.7 124778.8 0 139946.6 136658.9 140536.3 0 135874.2 210141.4 0 0 0 165610.7 143157.5 133223.6 447006.1 148176.3 125134 188436.4 159523.5 209075.5 148061.9 193338.9 215166.6 128501.9 96741.6 130266.1 138785.9 109615.7 0 94215 0 197601.1 114424.6 34628.5 0 300828.9 192363.1 138310.4 116041.8 0 85210.2 0 27641.1 403138.5 596857.7 0 173808.6 105144.3 157190 0 0 255474.1 168860.3 0 0 445001.5 966782.2 193866 731247.1 0 0 0 142329.9 136541.5 0 127379.7 26847.4 152846.7 173118.8 159702.8 112307.2 231800.2 596.3934_198.6 - - - - - 596.3934 198.6 4 596.4967_19.5 82325.6 115298 224940.7 331633.6 239900.9 488580.7 372646.7 341853.5 368315.7 299655.4 213879 501755.9 403901.5 295693.9 259679.9 258607.5 392190.6 295590.9 287118.8 288660.6 398307.6 454537.5 136801.1 400235.1 394370.2 233066.2 306400.6 194709.1 422455.9 299990.8 308386.9 357189.7 354864.8 301812.1 489756.1 402336.9 336145.8 327860 378185.5 323871.1 333249.7 335284.5 297537.8 282181.5 285186.7 172785.8 391225.1 301395.8 344720.5 226158.3 43905.4 83918.9 205134.5 173687.5 283559.9 386498.1 342191.4 314346.5 401779.4 323036.1 432812.9 220156.6 374500 271457.9 427321.6 261068.3 383482.2 338337.2 409257.2 364843.5 334292.5 348364.7 344092.1 295403.8 0 147846.2 282569.1 511582.3 339069.5 296508.9 333574 385605.6 457827.8 428756.5 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5153845.1 1069874.1 1540454.1 0 533433.1 1623458.1 1218522 877680.7 865719.9 2338656.4 1380497 2183665.2 1261880.4 803341.4 492197.6 1554890 2592482 582652.5 4120687.1 2211968 2823300.8 2668248.6 402774.9 1403570.3 1748431.1 1127732.6 2782938.2 2953534.3 1204306.3 967755.1 4657649.3 0 1218645.8 2631569.5 613910.7 2560684.3 2591503.9 2124741.5 1217110.3 964362.3 495463.2 2972174.7 4032751.7 696352.3 1994896 3502960.5 728121.3 2948965.4 377557.4 855030.9 1890836.3 1211674.3 3904857.9 2088814.4 461504.5 498012 549523.7 2588713.9 0 1004411 903960.6 0 1770203.7 1140449.6 270623.2 3602957.9 0 1642478.6 0 1321818.1 0 2680478.8 0 516950.8 2025415 0 3004040 520608.3 400398.8 2711749.6 2725820 0 1392866.8 1810949.5 2414982.1 4284607.2 1660917.9 2425378.1 5066935.1 0 1981613 360550.2 2695000.4 2901580.2 2173900.1 1823543.1 2320315.4 1810324 538818 1393508.5 2002665.9 0 596.8411_26 - - - - - 596.8411 26 4 596.9768_19.3 0 0 0 0 83606.3 109890.3 0 0 0 0 85755.4 0 0 157635.3 0 0 119662 0 0 171084.9 262384.3 87062.7 183302.2 157764.8 176647.3 0 0 0 0 0 0 126569 249677.9 370561 213348.8 164699 0 168280.4 164776.8 152052.6 167173.9 57686.7 129985.8 47261.3 0 155700.1 114421.6 0 134802.2 119536.3 0 0 0 0 150689.5 63541.8 185018.4 135510.9 196492.9 123183.5 307884 0 142764.6 0 106826.3 202150 0 216294.1 194691.3 0 0 287110.6 158043.2 156731.1 0 0 218892 0 0 92466.9 160440.2 187643.5 0 239973.9 63856.7 155008.3 0 0 125340 0 0 138191.6 0 76411.2 0 109231.1 75452.4 0 0 0 0 0 0 0 0 0 142953.3 0 0 131395.9 139070.4 0 107580.1 0 0 0 151258.9 135428.3 145401.1 128015.2 0 0 0 0 134278 164054.6 0 131285.6 0 130741.7 130511.2 143377.9 0 174469 126604 131799.1 133917.2 0 142899.3 683061.4 0 117296.6 0 107505.4 0 0 0 0 0 0 115414.1 287749.1 144448.7 90447.5 0 0 145114 79878.1 125601.7 184979.3 81431.1 482721.4 169409.9 244624.6 264297.3 98620.8 99618.9 204762.9 198700.1 0 202554.6 131628.1 215006.6 0 153546.7 153300.5 154847.4 141941.1 136486.8 589 38524.4 0 0 162382.6 145765 0 26111.5 182380.7 0 185829.6 86680 0 0 87598.6 111414.8 0 0 0 0 0 8915.8 0 225090.7 103889.2 139088.3 340228.4 133594.4 159030.9 0 0 126154.2 165005.8 116914.9 0 147195.6 0 29511.1 0 121505.7 144566 0 128269.8 0 0 73041.2 0 0 84720.1 127029 156393.8 175210.3 117661.1 157073.9 110016.7 0 142975 143748 128288.9 170679.9 132520.7 110671.7 0 638998 0 0 0 156490.9 596.9768_19.3 - - - - - 596.9768 19.3 4 597.0211_201 650885.3 532979 279669.7 210721.7 594730.3 1266215.7 812375.8 696179.8 1064669.3 782456.1 610698.7 858988.9 1115421.3 1082679.8 749233.2 890991 716608.6 795345.2 725563.9 1024069.4 772533 663533.4 597742.1 770603.9 830671.1 497687.9 370728.3 898488.7 1230329.7 1341624.6 1116854.4 721694.7 679236.5 622748.5 1046655.4 844219.2 928367.4 1118319.6 846909.2 841357.6 672924.6 704425 1138094.6 946279.6 1093679.4 1070375.1 655614.8 755373.7 463393.6 437834.6 774543.7 591603.4 545809.2 557855.8 846527.6 1166998 914975.5 828042.9 878133.9 832853.7 790383.5 1166968.7 973503.5 801645.4 436586 979127.4 834714 1413939.5 921620 975772.5 857888.4 1184272.7 814652 1084264.4 668861.2 511270.4 636006 673718.8 686932.5 712991.3 1156247.6 1052777.5 915878.6 1219356.1 1087021.9 683880.7 632271.6 667601.8 566880.5 683408 697122.1 548341.3 675607.8 765279 1034127.9 695728 664309.6 491831 342238.5 96228.7 656930.3 347570.6 472833 646746.1 434640.2 664048.8 839262.3 775446.4 840482.1 912904.2 914642.5 1191548.6 818931.7 989629.5 661501.3 527058.5 607890.6 1396803 1075827.2 697446.7 1037789.9 803283.6 1093275.3 500775.8 833968.9 667018.6 1573932.4 598267.7 816840.3 677680.2 756543.5 762772.5 910375 1018588.8 748957.8 822286.2 760245.8 0 691739.5 589265.6 518783.1 1065270.5 794453.2 892773.8 944064 1016321.6 379826.7 399917.6 606423.8 771263.6 312364.5 434443.8 875130.6 812433.5 1406245.1 640596.2 533605.6 442397.6 678114.9 909897.7 795819.7 773634.7 780632.2 832632.1 755359.7 1237127.9 823300 1127836.3 827915.8 495733.5 1200161.3 730141.1 774715.5 349439.5 492846.7 825809.5 742321.4 770130.2 811041.8 1005611.7 616445.6 787580.8 521542.5 750000.3 1020625.3 722859 1415860.8 876131.2 741772.5 984922.7 770944.8 692733.6 833206 509874.8 447776 732021.9 1034194.5 750522.2 736629.8 857786.4 469537.3 743996 797462.4 1218485.2 856161.4 903694.9 854953.7 859790.8 753857.3 745118.2 702703.6 805614.9 895562.5 772824 786135.7 1460845.8 810564 907831.1 863202.1 799873.8 819538.4 771257.6 212846.1 246075.6 676687 623232.7 601212.9 642480.1 732255.4 732788.1 1071324.2 707618.7 1006971.9 1046614.1 0 772370 634391.3 715666.2 565067.5 675634.9 695104.4 992256.2 623331.4 0 0 311229.7 1023526 597.0211_201 - - - - - 597.0211 201 4 597.2353_63.7 0 0 474993.7 564709.7 0 0 0 0 298619 354698 660862.6 42055.4 188162.7 145096.3 1154584.9 0 0 524564.6 1446746.5 28316.7 121497.1 134852.3 48458.4 190394.1 5387.1 449380 596889.3 1284777.9 468889.6 660975.7 9670.1 0 693669.7 136106.7 137173.1 850900.2 138890.2 4663.5 0 386127.7 40358.3 25481.5 720384.2 0 17255.8 0 389648 0 460088.5 464463 0 136520.9 769278.7 819368.8 0 274896.2 273373.6 16627.4 294581.7 0 89755.5 627846.9 210717.3 26688.6 190807.9 538104.8 71392.8 26198.6 149377.7 229621.9 434605.7 94675.8 114713.2 26421.6 976904.4 917984.3 5632.1 138477 133415.9 206397.3 1116709.7 232758.7 217487.7 0 149858.5 124619.2 0 0 0 0 90404.4 1140029.9 0 50622.9 0 533169.9 172814.6 812973.6 771580.3 0 0 400464.2 391263.8 104048.2 91945.7 144826.1 72658.1 140115.3 0 121366.3 572116.7 0 439803 87224.8 749945.9 161123.2 1163546.1 853232.2 159077.8 0 1003004.8 1202161.6 97043.1 417457.6 119672.2 66265.2 95987.5 0 323587.7 131752.4 0 1441085.8 133377.6 0 42646.2 1488944.4 67994.8 0 57899.5 40616.8 49577.5 87638.2 453136.6 30834.7 63045.7 186448.1 607029.4 670397.9 0 0 515475.2 194911.6 356259.7 412783.1 191334.2 147613.9 0 166278.7 0 213322.2 205201.1 136796.4 123129.9 129455.3 1485881.3 462915.7 185523.3 148232.3 390089.9 0 0 0 130899.5 458008 0 2314112.4 296627.4 180020 139855.6 144275.6 317886.9 146719.9 137103.6 227554.4 190679.5 0 361562.9 0 179539.7 126790.7 146629.5 0 182747.1 191762.5 300690 140250.8 668673.6 571347.3 0 0 705396.5 630275.7 458876.2 0 114098.2 250543.2 91433.1 65295.3 148199.5 329310.6 0 0 181166.2 108866 27208.9 60565.3 662495.2 691007.7 41367.9 147203 680503.6 47944.6 619170.5 744408.4 0 155327.7 1832954.1 22590 45004.1 1106438.3 535618.9 894638.7 109494.2 45696 0 59519.8 136437.1 0 252697.2 152234.3 28630.6 19860 519655.3 543276.3 290567 53993.8 29564.1 597.2353_63.7 C04536;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M-H;M-H;M-H Multiple NA;NA;NA 597.2353 63.7 2;2;2 597.2928_170.3 432231.6 441973.9 508288.4 495413 590196 666280.4 528989.8 900349.9 466060.3 518657.8 578691.2 490235.9 621161.5 497798.2 492946.7 458195.6 553127.7 653994.3 702597.6 561597.6 363656 592039.2 463190.1 439073.8 413331 514899 512902.8 535998.2 556641.6 589511.8 533183.6 964794.3 488414.3 342063.5 3401136.1 461547.4 464949.2 405242.8 391860.4 613643.1 380035.6 505465.4 467968.5 397319.2 531172.3 694032.4 394185.2 430185.1 517946.3 461702.3 449517 188734.3 470810.7 474216.5 1242827 1269801.8 561703.1 609822.5 702793.2 214405.2 538463.5 1143636.6 1277806.4 1354954.2 641414.2 337555.5 705243.5 189648 652682.6 327708.8 1016504.4 175713.4 181689.1 127422.1 479898 379533.9 160147.2 175560.4 250249.6 680333.3 1469308.3 575823.7 266649 655849.2 778133.7 551495.3 861032 211677.5 274894.2 182639.4 579693 1737470.4 362711.1 153965.9 736782.8 354148.8 689631.7 426666.1 294581.1 272492.3 210195.3 573466.9 634345.6 47738.2 691478.5 536540.6 726921.8 162738 500460.9 1128088.9 425133.9 1381806.8 622201.5 317326.2 767764.9 100554.3 46397.3 1003235.5 179571 758846.4 364034.5 1102659.9 771748.8 387465.5 398941.4 589476.3 555668.7 396354.5 492167.2 913646.8 0 677262.4 665662.2 1110932.8 0 557712.3 390868.5 0 596949.3 528609.2 1055582.9 215368.6 317988.3 515707.5 1406593.1 1041833.9 715733.6 658986.2 225261.5 285218.9 450493.8 595322.5 975604.8 276394.3 1329134.3 552452.4 325432.8 344189.7 234414.6 580994.4 133725.9 1039955.4 553870.3 248801.4 643463.5 1105359 386269.1 808051.5 494190.9 342264.7 152647.8 845087.5 0 683781.4 538784.2 733715.7 526732.6 510962.8 74474 193841.7 292485.6 376958.3 586741.9 548056.3 479133.2 608197.9 1304258.3 894843.9 43725.9 448574.3 689818.1 379803.7 1760736.9 649462.9 922073.3 79708.2 898662.9 946098 380931.6 315904.2 577085.1 556379.8 173367.6 973121 533948.1 271672.2 619939.5 190400.7 1277520.6 151512 301883.5 339638.8 685121.7 380181.1 802028.7 348236 1542731.9 889990.1 317686 607436.7 639103.2 718561.9 453678.5 581324 819020 1403333.1 705147 981992.8 254418.2 0 804132.3 0 362947.6 382694.9 0 444773 541789.7 1307963.9 334539 349988 478806.5 588620.5 614910.6 641936.1 315902.9 299095.8 762303.4 597.2928_170.3 C08780 Salannin M_[+1] Unique NA 597.2928 170.3 2 597.3035_176 5889423.5 5802240.5 6351737.4 6445133.7 4845343.5 7515031.7 3828203.8 8845631.3 4881165.4 5633763.8 9383808.4 2529814.3 4077571.3 3185440.5 5748758.1 1983782.6 2305014.6 5681659.7 8318267.2 3007762.7 1523591 5633441.8 3597992 5009590 2595445.6 7108107.6 7182657.5 6616878 5797362.2 11565303 2651200.2 12590542.1 3183533.5 1239270.4 5443029.1 3236040.6 5605824.9 2267675.1 3346558.6 5667559.6 3171544.1 3168556.5 6567186.2 2534531.2 5532273.7 7950524.1 2365542.5 4754141.3 6428609.4 6559116.2 6828715.3 4897158.3 5684700.1 5633968.5 8623028 8827099.7 5351190.8 5952943.4 3564596 7307234.4 4288184.9 10031685.5 8457155.1 8312063.2 4515028.8 2724589.8 4942433.4 2007539.1 3658277.7 1739137.8 9400997.1 2402485 3457588.5 3618743.6 5517950.9 5838910.5 2524756.2 3303147.6 3327236.7 6605734.5 9576984.8 5800310.4 1860465.5 6914491 4720396 3850457.1 4972665.8 1642842.3 9852344.7 1355059.4 3078149.6 11239279.6 2247548.3 4026367.1 7471073.1 3917853 5566730.9 6052301.9 5828128 5567789.2 6162558.6 7708143.9 6731020 2615396.2 4631619.8 4918295.1 2958185.2 7751818.7 3417766.3 4301052.4 2717281.8 12499467.9 3469282.5 2614709 5429621.8 3152810.6 5360879.1 7379706.3 9616989.4 4739667.6 5779932.4 6402317.9 6127762.9 7635085.4 3287749.2 5928807.3 3183795.6 4527074.6 4154145.7 3583133.6 4403152.6 4048296.8 3428406.9 14508577.3 5154123.2 4150515.9 3640419.2 1810490.6 4063175.9 3035912.6 5074743.5 2869191.2 5352410.1 2281677.2 5558515.1 4840453.7 8086015.3 8299101.2 6177802.5 6954685.9 10637034.2 7063443.4 5602305.1 3037641.9 3283574.5 4361118.6 2832592 3280806.6 3341897 5956051.2 5254221.2 6137061.6 4357878.8 2729994.3 4297633.3 6021060.8 1839889 5293559.2 11236711.6 2930830.6 2461315.2 9080574.1 3421517.5 7931077.7 6506038.7 6871393.3 4837807.3 3980758.5 2342818.1 2824174.9 11283440.1 4689683.5 3343408.8 4160609.7 2884428.1 4821708.6 5376397.2 8173153.9 1932324.9 3634762.5 4263341.4 4182842.6 7364267.5 3413619.8 5200004.1 2635471.6 9468727.1 8903488.5 6479846 5174163.3 6064027.3 6074661 3528419.9 8283429.9 3467477 2913629.7 3226070.3 2500091.7 4887366.5 4591113 2832769.7 2522148.8 5031506 3540975.6 5737573.9 1683696.4 4498335.7 3626480.3 3317784.5 4361638.8 2970175.1 3623003.1 6061772.6 6313066.4 11202715 10685871.8 5705072.7 5553687.3 4828658.2 4341184.8 4459071.9 5689235.7 5099634.8 4954967.4 0 1905131.3 4492769.2 12951806 7639315.6 3020142.7 2661145.9 4493527.4 4177193.4 8220164.5 8621382.4 7553382.9 9052292.6 597.3035_176 C19984;C19987 Cerberin;2-Acetylneriifolin;Oleandrin M+Na-2H;M+Na-2H Multiple NA;NA 597.3035 176 4;4 597.4957_19.4 666444.9 0 232718.1 321529 337053.9 357285.7 338105.6 392424.9 332639.6 351290.4 345092 380869.2 0 313481.7 323829.8 370662.9 391956 402646.1 346370.8 308829.6 416501.5 336116.4 268954.2 341513.6 333381.8 306585.4 0 0 371269.2 343190.7 329172.5 358879.3 362162.5 342692.7 397384 338547.7 302190.1 359730.5 348134.3 823016 439879.8 0 271600 298400.8 315069.3 335311.3 320167.4 325208.9 322613.5 298503.9 0 0 0 0 320907.6 307947.8 451134.3 444168.3 372214.6 364748.4 414881.8 335595.2 386995.2 330261.8 443040.8 385276.1 372971.7 447116.6 531035.2 365531.9 357894.1 367637.6 190246.4 313523.3 0 0 314949.8 585360.7 410639.9 363283.9 390046 413272.7 371449.9 361505.1 361159.9 203186.7 370125.9 330197.6 269371 264815.5 425502.9 303472.2 264761.8 312152.3 341085.8 338150.6 61527.7 0 0 0 0 0 0 308356.9 513708.7 304785.8 433426.7 316491 359291.6 300746.4 410140.9 354902.4 369797.5 326069 361483.8 316441.1 191509.5 407534.6 336518.4 267214 267206.8 456140.6 297113.5 0 427001.7 345886.7 721723.6 290150.2 378478.8 334608.7 331342.1 276600.3 400708.1 328457.3 363798 304533.4 310391.9 0 330517.1 302720.1 390818.3 291382.3 319813.9 306592.8 388157.7 500732.2 0 0 0 228696.7 364159.4 284797.3 339017.3 308976.3 368633.2 304756.8 342832.1 269872.4 330862.8 420102.1 283820.6 325451.5 363724.2 365194.7 356765.8 381822.7 316867.8 359776.8 391242 402087.2 318382.2 386485.8 363925.8 355420.1 304082.5 390691 350339.9 364511.3 373717.2 345097.2 344001.1 344825 334687.4 324242 318281.6 334301.8 335036.8 306699.6 363630.5 417573 310926.5 931444.3 336977.2 356304.7 387101 338181.9 0 0 0 0 0 0 489298.2 423105.7 354515.3 400287 450101.2 388916.1 346420.3 494907.3 352530.1 376662.9 412927.3 416413.4 373955.1 342001.6 522924.1 394984.4 404540 340034 316794.8 378291 0 0 282354.3 383977.9 423730.7 386781.1 379033.5 413451.9 432968.3 248770.9 317700.8 332001.5 0 369447.8 226794.7 277734 301155.5 153909.4 468915.5 343550.2 309516.7 282555.2 187824.2 196432.9 252955.8 597.4957_19.4 - - - - - 597.4957 19.4 4 597.5011_297.4 317553.4 231561.1 111937.4 0 532897.8 6006911.8 1184094.5 424290.4 1706698.7 3492095.3 1655095.3 1342474.5 0 319898.1 1532205.1 370766.5 150368.1 1121777.1 1277857.2 373300.4 445077.6 716005.4 955942.4 0 521425.5 284377.5 0 1025544.2 954947 1048533.1 0 218477.3 468387.6 319206.7 501742.5 970498.3 291611.8 610503.6 2944199.5 0 1209073.8 3071592.3 2159415.3 327108.9 2960619.2 8430790.3 268340.3 3376761.2 235678.1 244259.6 393101.5 665829.9 617505 594273.2 532577.3 742853.2 0 274787.4 2437366.1 4017813.7 0 1898816.2 822395.9 314124.5 0 1055385.9 1144105.7 771051.3 2208678.9 749985.8 1664143.1 0 1246005.6 65955.5 569596.8 480891.5 498551.9 1185273.7 4690353.7 1246323.1 1236843 305233.5 944768.3 238228 460008.5 610772.4 95877 205675.1 4450738.4 362316.8 564843.5 551988.4 460034 0 768327.4 3758495.9 8467534.3 323560.8 507426.6 454094.4 164522.3 0 0 900872.7 1613315.7 1972073.3 0 0 1627804.9 2645714.6 2096793.4 3647236.3 2800339.5 1192801.2 741715.3 0 1154777.4 1856332.5 0 3427585.5 592445 3215022 1842991.9 0 2872391.2 0 1280487.1 1435226.8 0 1073158.9 0 1274176 0 3805374.1 56034.9 835971.3 0 0 2329995.4 1940587.7 3294589.7 0 570287.4 0 4894934.6 0 1544934 926306.3 997769.2 414830.7 508464.6 255511.3 2033457.6 0 821506.9 501053.3 786150.3 1579162.6 1295302.3 360134.5 1978898.5 809318.5 962218.1 1000290.9 0 2408392.6 0 0 5801050 206484.9 1020510.1 407546.5 1504080 223452.4 0 0 927104.8 227717.5 0 1187340 8440398.5 649131.3 552255.8 0 343099 0 0 512641.3 0 257539.4 0 0 2373748.8 0 0 1293784.7 0 475975.6 0 0 0 320943.7 503635 7126670.4 2482581.7 437028.6 2000300.2 1010195.3 214848.5 698952.6 1188078.4 689630.9 4051767.8 408859.8 321023.3 260099.4 469462.2 551156.6 379552.8 2934450 899050.7 2046796.2 430593.9 291818.6 7867659 1443081.6 493286.9 668075.8 466957.5 2012878.9 541042.7 2641639.6 348215.2 631581.1 0 413407.6 2137795.5 618568 1034536.5 1154176.3 0 614749.1 0 434646.3 302561.7 0 260436.3 597.5011_297.4 - - - - - 597.5011 297.4 4 597.5091_248.5 7404596.1 9550032.1 8726532.1 7879869.1 14312645.8 9502423.3 3692108.2 6095036.6 11642240.5 30675556.3 12419430.4 7712625.5 10329263.8 6856884.4 9339818.9 11419553.3 11397314.4 17315960.3 17630206.2 23481101 37512049.4 10002995 3963239.3 7819068 16469994.6 9475314.7 8226279.2 13653257.2 11541857.7 13412108.8 19193722.5 8293957.6 20643973.3 15628761.2 11130082.2 12971531.1 13449964.6 14028762.9 3760964 17115382.2 2665382.3 11085074.2 29362417.2 13684049.9 18348856 7115195 16647779.7 7025645.2 8974295.4 9512170.8 7888297.2 7437221.1 10412608.5 9823154.3 11566472.7 9416397.7 31320955.9 25815705 12425647.1 14798221.2 19025046.1 18663631.8 6676242.6 18252511 15544832.6 21446973.6 3666432.9 7546874.7 15907071.8 25839335.5 21116104.5 17428677.4 7202060.9 13931331.9 8614042.7 8427912.7 4504532.2 8612069.6 14187489 24946232.1 12499504 12560867.8 16343881.3 9811620.9 6146338 1492436.8 8602211.2 4168945.8 15654255.5 13149950.8 6482980.1 8133950.5 9550041.6 8067490.3 15498061.4 9618004.2 29174478.6 7566520.7 7919157.1 5249555 6326888.6 7839650.1 7132313.1 6149373 32765557 12419863.2 17090074 11273037.5 22351361.7 25834001.6 7691892 15391578.4 14964333.5 10429844 28526388.3 5772317.5 20699288 12074971 20502823.6 12743883.9 1414819.5 18311508.4 12580927.6 7623246.9 16746548.6 17593179.2 11557099.6 9538892.9 14135610.4 10470875 3000407.3 16828188.8 12930555.5 18406902.4 8538028.1 15503157.8 10707180.5 0 11534430.2 13397994.5 4640661.3 11543750.3 2067989.4 1645939.9 10010301.4 11545280.3 9157663.4 9261714.7 4595529.8 4753324.6 6072770 7432959.5 7991617.5 6654909.6 33096989.2 8993158.2 14002551.9 13423267.3 14257736.8 10982363.2 9441295.3 5828594.5 10613131.2 24005134 12504802.1 28523608.7 17604165.4 16180968.9 13339824 10443224.2 14148401.5 3915639.8 8318170.9 7965099.1 9150506.6 6325192.9 24673815.8 8710920.2 23861195.4 9528205.3 13346982.3 6890841.1 7667249.4 20096223.1 18615996.5 12642015.7 11516633.9 5959192.1 6387895.4 14001047.1 1500323.1 12372320.9 12276362 17105971.8 22031293.7 7300468.5 15548064 13273930.1 3423729.8 9595703.3 8227416.4 8328696.4 21220621.2 16663220.2 9511113.3 10851211.8 21181104 9105898.9 6998618.3 16133659.9 8095298 6824625.7 18259978.6 8550425.7 13327445.2 9104162.5 22069247 15190735 11752321.3 12380751.4 24427378.6 14654716.1 7177430.4 7193715.6 14616141 15901297.1 9242841.2 5987144.2 23203986.5 7777951.8 24754149.8 12452551.7 10482017.1 13512242.4 0 9959037.3 1753541.8 22488706 13780398.4 14844078.9 1539888.1 19024364.2 10419371.6 5584954.8 5588176.2 5372594.3 9355229.5 597.5091_248.5 - - - - - 597.5091 248.5 4 597.9746_19.2 0 0 61344.9 196241.7 260844.7 245726.8 171427.3 206075.1 266101.9 146592.3 337880.6 297140 346121.3 294857.8 217443 365846.2 359806.4 399126.3 310317.9 267190.8 527128 327493 308667 476001.8 317745.1 225913.8 65229.1 157921.8 300620.5 296333.4 254733.1 210676.2 439461.5 329463.7 410611.8 83896 315729 320870.6 322131.5 450542 229029.9 241864.8 204932.3 189873.4 173657.3 294315.5 222849.8 279178.8 262770.2 297501 0 0 0 0 238247.3 239266.4 229210.1 212244.3 298676.9 223727.1 373463.1 230540.7 126099 140693.7 202373.9 634764.6 133232.9 337443.5 332199 264511.1 298815.3 208669.3 215876.4 267764.7 0 0 237685.8 244406.3 307925.3 128021.7 247533.1 281389 242731.2 338727.2 247706.1 272359 368352.7 745878.2 211495.4 220794.2 225397.9 173562.1 250405.4 230857.1 267552.1 595403.4 265972.9 0 0 0 0 1478580.8 0 235974.6 239191.9 238134.6 240227 248937.5 223047.7 247756.6 238382.5 234885.8 235512.8 195978.5 220507.3 272851.1 284019.3 0 271354.4 234202.4 362169.6 267169.6 236553.5 141408 255449.8 234978.1 232777.2 246057.1 256399.5 241626.1 234234.5 207616.1 208162.3 243986.7 244974.6 224927.1 211799.2 0 247715.7 244941.1 264724.6 251290.7 225686.7 251468.3 248755.9 253240.9 0 0 0 175366.4 287211.4 248546.3 169494 255394.3 0 264996.3 264574.6 220366.9 265137.1 706461.8 1273037.4 176283.3 266310.7 275605.4 326452 333423.9 241158.2 201299.9 232065.3 286950.4 235492.6 256343.2 254006.5 219397.7 248438.8 261867.9 275798.3 200475.7 0 219057.9 185852.8 155495.8 218262.8 261572.3 191600.3 175591.3 250790.8 256682 148336.9 391886.1 242002.5 244664.8 187895.3 167595.3 267955.6 211227.6 0 0 78849.9 0 0 0 293082.3 314991.4 114169.8 52030.9 205996.3 227196.5 286069.4 315223.7 259445.7 263424.2 209195.1 719049.5 282791.6 273155.9 189260.6 151267.1 342329.1 358889.2 757905.2 259093.9 0 0 270200 236695.8 150244.8 218867.8 256319.1 315114.6 259967.9 152578.5 255860.3 244092.3 0 589854.2 166611 190099.9 202326.8 313839.3 361234 205503.6 97840.5 0 308520.6 326063.2 235321.7 597.9746_19.2 - - - - - 597.9746 19.2 4 598.0219_201.3 107539.1 57670.3 0 0 295057.1 84575.2 107753 988395.9 617054 27025.6 460277.4 82560.7 98389.3 111737.8 13385.6 31648 55997.3 700567.1 20791.7 121331 130962 21408.9 25330.5 174282.5 50003.6 0 0 25148 1196953.9 31340.9 145031.3 63217.7 164836.4 59562.6 77670.9 45650.6 148120.6 43827.1 308352.6 13649.6 1226968 62547.3 88715.8 59199.2 15647.4 60974.7 72069.8 25784.7 0 0 37877.8 0 0 1218955 20516.4 22862.6 145137.4 32840.5 59597.6 82581.7 156962.3 62068 21008.4 150485.1 0 118899.7 75211.6 167039.2 131526.3 227488.7 114614.4 104089.2 106030.1 796850.4 100346.8 336098.4 76930.5 0 77750.4 313052.8 418838.8 60930.1 1341705.6 150626.1 85066.1 90445.9 57728.8 49736 117432.8 0 81292.5 0 458349.5 131036.4 85733.5 48376.5 39438.5 0 48117 0 97146.5 261393.6 229442.5 100151 68145.6 218579.8 143317.1 107046.5 161670.5 157048 161892.8 290428.5 142777.6 100201.9 93681.4 91604.6 2197440.3 112862.2 136412.3 136671.6 134637.4 130821.5 126769.9 83808.5 99908.8 102669.1 106880.6 111681.5 170008.5 97599.5 120821.8 366558 135540.3 146063.1 126782 135312.2 127079.9 0 118512.8 105312.5 82669 112580.6 114229.6 203412.9 137162.1 105400.5 78797.5 84378.1 117824.2 113828.9 0 170920.8 260514.2 260659.6 280978.6 83029.2 147219.5 18467 285214.5 234521.7 75645.9 228300.2 507203.6 245311.7 173822 336682.2 263083.9 94206.4 120012.2 221622.6 217623.8 132286.4 130167.7 0 48571.3 175414.5 118038.8 68180 356035.8 184699 0 704957.8 3933.4 99269.3 178341.7 210022.5 148246.5 280968.5 186903.7 107441.4 19164.1 49857.2 373376.1 115281.3 0 10876.4 63792.9 11063.6 19652.6 152328.8 0 39229.3 858645.4 0 215921.4 0 82718 96779.2 173079.7 79388.5 0 0 0 0 146886.5 248923 90601.8 0 207673.7 134550.5 0 0 0 0 155913.6 46255.7 0 71364.5 169951.9 0 0 144396.6 0 86210.2 0 116601.2 94833.6 0 0 141227.5 142435.3 0 471083.9 0 0 0 79971.7 598.0219_201.3 C16154 UDP-L-Ara4FN;Uridine 5-diphospho-beta-(4-deoxy-4-formamido-L-arabinose);UDP-4-deoxy-4-formamido-beta-L-arabinopyranose M+Cl Unique NA 598.0219 201.3 4 598.2395_61.2 0 0 0 0 101830.5 0 0 0 0 81830.3 82220 0 74954.5 0 81280 0 0 97593.5 226065.6 0 0 0 0 0 0 0 0 327764.2 0 179428.4 51881 0 158676.7 0 89760.1 210867.4 0 0 0 172226.1 0 0 203353.2 0 0 0 0 0 158143.1 154123.8 0 0 202679.5 17838.3 0 0 0 0 59317.7 0 0 0 0 0 0 0 0 0 0 0 0 172849.1 0 0 0 165410 0 0 0 0 282368.4 0 356332 0 66817.9 0 122810.8 0 0 0 0 0 0 0 0 0 0 186002.5 100869.6 0 0 80210 83262.4 0 0 0 0 0 0 0 0 264279.3 104013.1 0 124173.1 60337.3 219152 76411.5 0 0 142916.1 286480.3 0 93883.2 0 0 0 0 0 0 0 479397.4 0 0 0 126532.5 119036.3 0 0 0 111519.9 0 73101.2 0 0 147133.8 192388.9 85517.6 0 0 140559 0 0 140176.8 0 0 0 0 77648.5 0 59659.8 0 0 0 143508.2 85438.1 0 0 145087.4 0 0 0 99695.3 126137 0 438119.4 0 292442.5 0 0 0 56044.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76214.7 199829.4 0 0 60783.2 144143.7 0 0 121010.4 145096.5 0 0 87597.3 0 0 0 0 64254.5 0 0 179875 0 0 0 217993.7 0 164871.7 276418 0 0 309215.2 0 0 140524.6 161186.2 97647 0 0 0 0 43683.8 0 0 0 0 0 0 0 78416.3 0 0 598.2395_61.2 C04536;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 598.2395 61.2 2;2;2 598.2876_215 1418212.9 761744.3 568514.4 478020.7 887987.5 661968.8 798814.1 734571.7 1441432.3 1224293.8 1020099.3 1235155.2 1243398.9 1193226 1611425.2 938931.1 1599945 802776.8 897435 838448.5 682021.3 868192.4 710719.3 1139665.3 1001404 756443 626630.5 927498 1205773 902560.7 840637 900314.8 1004386.6 915348.3 759788.1 866802.5 974243.3 720356.9 894588.3 845506.3 846635.6 815555.2 901394.9 798440.1 555775.7 887550.5 963778 980152.5 532138 424130 248635.7 624216.6 874496.6 715031 865311.5 982015.1 1038051.9 856950.6 1319342.1 878864.3 795086.5 1170141.3 1056206.5 741477.2 777559.8 1453729.7 806636.3 862372.2 993792.5 1253095.5 921771.5 766577.1 916836.2 809745.3 791024.7 711074 879672.1 1936404.4 797032.7 859768.7 649573.1 1951508.9 892009.3 916734.3 703209.6 716838.5 627693.6 855068.1 949084.1 1053529 824178.1 523775.9 690446.1 883532.9 1066909.7 567576.2 877702.2 861980.8 652015 704291.9 614333 1064631.9 609031.5 695342.6 570003.9 621528.9 963169.6 944289.9 797037.4 883088.3 1118820.7 518921.1 1229160.6 856369.8 1109288.2 594853.1 869284 840309.4 910565.8 861805.4 1000166.1 1148636.3 627534 549334.4 1062061.2 883048.6 577254.1 580701 1078906.5 1322558.3 663217.7 494581.9 907052.3 426917.9 933129.7 1520761 1180597.9 0 1081185.4 1041114.6 1284402.1 622480 1528109.7 1032025.8 1012592 1134457.6 1243189.9 707988.3 1121452.4 447764.8 1069005.9 296407.3 1077964.7 1549840.5 1200608.3 1100306.4 1122046.2 1235459.9 1140789.5 1102049.9 1025879.9 1151057.4 1115966.8 827254.4 1025319.7 881313 815689.2 989370.7 792374.6 1322251.3 775749.4 952078.6 1045087.1 725078.9 245970.1 890565.2 664573.8 1116492.8 789584 888347.4 499214.8 838622.5 1003601.7 1003293.1 880816.2 741604.1 698684.4 801296.1 1236431.6 857348.8 1212519.5 1075985 1012539.8 571996 505360.2 808945.1 289035.1 626081.5 745922.6 583483.6 500821.3 522877.5 731447.5 817749.6 1460880.5 916360.5 970619.1 906740.4 1108007.7 810862.9 1013295.5 618725 1134958.7 1150844.6 1218538.9 1236347.5 630196.5 1291250.9 939183.5 649521.5 803867.3 991273.6 638097.4 848272.8 916516.8 768322.1 1583572.9 1369897.7 915177.2 958548.3 1197084.8 954425.7 1339593.1 999000.1 0 735948.4 1011783.4 814690.4 933839.3 853878.5 783587.5 848317.6 833440 313996.2 446166 508054.5 653891.1 598.2876_215 - - - - - 598.2876 215 4 598.2975_169 117450 0 98506.9 0 48599.2 0 62432.3 186541.6 0 0 0 76390.5 105213.3 0 91482.7 0 0 0 97875 0 0 151046.2 0 0 0 0 140877.1 0 0 89582.5 69519 157142.8 80581.4 0 0 0 0 0 0 117635.2 0 0 0 94340 107981.1 0 0 95405.7 55682.7 80761.5 43652.5 0 70427.9 0 168337 0 0 0 90004.8 0 0 0 142901.6 141519.9 0 0 0 0 71215.2 0 107894.8 0 0 0 0 0 0 0 0 0 151013 0 0 71075.8 78571.2 0 93577.3 0 0 0 0 144054.8 0 0 0 0 0 0 0 0 0 46549.1 69132.4 0 0 0 105203.7 0 0 175649.4 0 83204 0 81252.4 105092.5 0 0 0 0 83567.8 0 0 68580.8 76258.4 79187.4 0 0 0 74873.2 0 0 0 0 110171.1 0 0 0 0 137092.7 0 106944.8 0 0 67044.2 180716 0 0 0 0 0 71129.4 0 55839.8 0 70949.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154404.2 0 0 49700.8 105066.7 0 0 0 0 65090.4 0 0 118859.6 61862.7 95643.3 165233.2 90461 0 86659.6 152340.9 60245.4 79554.3 146205.4 129809.1 0 98218.2 114326 0 0 0 97670.5 0 139708.3 0 0 80548.7 0 186942.7 0 0 0 98636.8 0 0 0 176753 110054.1 70847.1 112403.3 97681.1 0 0 0 97614.6 86833.5 0 0 79320.3 0 63484.3 0 0 56354.3 0 0 0 77387 0 0 0 75224.1 121481.9 73635.1 96902.1 0 85855.9 598.2975_169 C08677;C18003 Delphinine;Lividomycin B;3-Deoxyparomomycin I M-H;M-H Multiple NA;NA 598.2975 169 3;3 598.3082_176 2682939.2 2545121 3099497.8 3051227.5 2234531.4 3506928.7 1670601.4 4175994.1 2301235 2490590.8 4097014.7 1108677.6 1840597.3 1478831.5 2741593.2 806967.7 942777.3 2704575.5 3821273.8 1283874.2 500435.6 2467324 1577754.5 2184271.2 1091138.9 3396635.8 3246921.5 2796102.4 2562771.6 4248920.1 1085738.9 4737066.5 1327604.2 436546.3 2105058.4 1378672.4 2569213.4 940445.3 1571482.4 2698918.2 1482039 1430675.5 3155633.8 1107145.4 2597540.5 3712631.4 987930.1 1598174.2 2981693.8 2954071.5 3017560.8 2323513.8 2733897 2641155.7 3871071.1 4032672.6 2418800.8 2696353 1659482.1 3178054.6 1958260.1 4268230 3740387.1 3686712 2002988.6 1288311.4 1906833.6 927121.2 1773321.8 889395.7 4329277.9 1145222.9 1629688 1638777.6 2626206.3 2738330 933779.3 1555876.5 1547196.7 3100971.6 4423400.1 2718200.4 918034.9 3008135.4 2063376.8 1656383.2 2136725.4 732466.8 3865370.2 620855.1 1285671.9 4652700.6 985785 1460411.8 3129549.5 1616861.4 1943151.4 2584346.4 2504312.9 2443123.6 3032799.7 3136601.3 3179510.9 1140890.9 2139721.6 2065687.3 1464043.6 3004138.6 1450382.4 2049245.8 1293499.6 5572065.9 1486921.4 1176494.9 2111663.8 1099376.4 1878282.7 2896077.5 3124383.7 2137225.8 2037779.4 3183663.7 2466546.2 3448158.3 1526944.5 2088893 1505134.1 2151121.5 1663445.4 1789424.9 2058414 2020497.6 1560307.9 6097285.5 2106605.6 1672426.2 1302013.7 591142.2 2009126.6 1421354.4 2216520.8 1389214.5 2232570.1 1074145.5 2699599.3 2388799.8 3953138.5 3847113.6 2964657.3 2983639.9 3769464.7 2996351.8 2033753.1 1421286.5 1279193 1703516.7 1191620.3 1496703.4 1314507.6 1952369.5 1995622.6 1894106 1872460.8 1026623.5 1694548.6 3738244.5 797602.3 1750922.9 4494166.4 1208554.6 1028930.7 3326581.3 1520650.4 3548922.1 2922184.9 2414990.4 2248566.9 1994046.9 1098476.7 1355803.9 5162331.2 2301712 1574577.3 2233817.3 1575439 2556951.9 2748188.5 4131660 1058328.9 1832312.3 1718011.2 2096014 3331147.2 1677372.3 2590250.4 1136542.8 4269762.5 4237458.7 3082887.5 2799596.4 3396010 3379098.4 1448970.8 4262892.5 1831050.6 1451018.4 1669458.7 923488.7 1800116.3 1967037.7 1149972.3 1184755.4 2303797 1837381.6 2583668.3 753162.6 2305959.2 1547811 1584493.5 1764496 1428661.7 1756440.1 3197171.5 3187321.9 4295904.8 4744614.3 2460010.9 2441783.7 2042355 1729351.6 1423906.5 2101356.4 1865623.1 2396524 0 812358.8 1844964.6 4958762.3 2943093.8 1116953.9 1217208.7 2154182.9 1293806.8 3574655.3 3397208.5 3196920.6 3043523.1 598.3082_176 - - - - - 598.3082 176 4 598.373_185.8 238671.2 0 67194.8 39299.8 797061.9 0 273734.8 132944.5 189561.3 826189.3 41397.6 293975.4 788574.6 373917.4 67225.6 82138 166378.1 111842.7 111382.7 64278.7 122145 442825.2 1008037.5 198652.1 231430.2 68197 0 68848.2 243342.6 23289.6 181132.8 120905 113803.4 40785.8 607645.3 64819 84639.9 141365.5 231098.4 430115.3 99148.9 59474.2 51507.8 41427.8 272036.8 111766.6 183384 100747.1 26294.1 0 20198.8 0 59139.3 19441.2 252254.1 51532.4 0 77884.2 583094.9 0 148870.9 0 10898.5 233181.4 349622.3 307526.2 461188.1 11681.5 516806.3 46963.4 0 544734.4 59665.2 171584.7 72719.8 0 650647.5 111649.7 211373.5 10659.5 419619 33208.8 117167.2 0 294832.5 485065.1 234092.7 143517.1 0 0 853564.3 385962.6 194859 226493.7 0 184513.3 0 0 6775.4 0 0 69608.1 45223.9 95011.4 42993.1 0 109823.3 165439.5 101589.7 200610.5 0 26067.4 0 159290 247107.6 468124.5 254260.1 61024 234144.2 76381.1 97543.5 0 220609.3 62697.9 251259.4 194945.8 816601.1 278996.3 65201.8 678770.5 289827 421376.7 904381.6 28926.8 144050.6 270248.6 98635 0 218397.2 79269.8 92240.8 275189.9 32707.4 100050.1 136382.5 215854 102658.6 24446 0 0 53220.1 26808 66259.8 241701.5 175811.9 226061.2 90814.1 36808.2 0 616437.7 233559.6 56280.8 0 0 359043.6 814587.7 11288.9 0 23804 136489.2 392622 38745.7 88999.4 25451.2 0 58543.3 0 496837.8 442963.3 609932.2 5597.1 266135.5 245808 195634.3 135612.7 0 329162.2 51964.3 366163.3 185691.7 87556 0 170651.2 109945 204816.9 586912.9 170894.7 0 0 80977.1 108343.9 98387.5 0 0 304887.9 111591.8 48570.7 219283.1 85266.7 28948.9 400892.4 111625.4 298201.5 189170.4 123746.2 499084.1 0 133273.2 175147.7 179679.2 60056.7 40650.4 158131 127464.5 0 248012.7 184470 205547.2 0 226130.1 95321.6 99032.8 248878.1 0 0 293787.1 273563.8 304930.6 60129.9 72412.7 1120217.5 215183.5 81573.7 0 87789 148165.1 149266.5 598.373_185.8 - - - - - 598.373 185.8 4 598.493_19.3 0 86664.7 0 344573.9 0 0 292927.5 81357.4 0 0 376717.1 487911.8 428601.3 172695.6 257513.1 294835 436771.3 328875 277804.3 0 450613.6 156417.3 0 470151.8 405812 168070 223599.6 236733.1 425609.7 355800 236736.4 377631.2 322062.3 307336.6 452726.9 333026.7 83114.6 341922.3 329089.4 344925.9 285468 87475.7 200373.7 297955.2 0 257740.2 322456.5 195220 325928.2 256396.1 0 0 0 0 282569.3 287680.7 306166.3 322494 302755 309728.1 371916.7 271967.2 258951.7 0 313758.9 147614.9 1225179.5 269741.9 382608.8 278490.7 205771.2 295455.3 282795.4 244247.3 0 0 369573.5 385980.2 291931.7 178443.6 400205 300484.3 276844.2 267168.3 151664.1 250242.3 314679.9 0 224489.3 261239.1 168390.3 198346.7 243947.3 151573.5 269547.7 236381.6 226721.1 0 0 0 0 0 0 304818.5 405897.5 270913.1 329404.6 212489.3 307256.8 273084.2 0 79894.7 281837.4 167612.2 373910.8 326041.9 401155.1 334862.3 210066.8 950567.1 527904.5 389735.6 251462.6 0 273019 312244.6 0 279688.1 332985.5 0 195741.8 263021 314198.7 268116.5 222904.1 257705.1 256205.5 0 267085.9 209848.9 209718.5 80058.4 275754.7 0 276426.5 470374.3 0 0 0 0 1408166.3 0 248243.7 247483.1 0 236953 250855.6 254188.4 226973.5 347070.8 219765.8 273423.2 276010.5 281449.7 291519.1 305806.7 0 284793.3 400743.7 305917.7 250686.3 293600.6 295027.5 294405.4 212147 282539.8 312821.6 278335.3 257018.7 294942.4 226654.3 267227.2 246959 258323.8 258900.7 254197.8 254703.3 205186.1 270909.9 302967.9 251957.8 312516.6 195005 273966 301421.8 223367.1 0 0 0 0 0 0 294120.5 254688.4 276513.5 270617.5 276328 294686.8 266842.9 288574.6 266353.4 271461.8 265692.6 236877.4 267717 219703.3 236878.7 245078.2 277977.9 0 0 237613.4 0 0 281505.9 238073.6 293546.7 282360.8 264887.1 295261.7 279051.6 216744.8 234143.7 254324.1 0 279746.4 383442 258897.4 294559.5 276039.6 324070.5 273900.4 253929.5 1391716 0 0 243391.9 598.493_19.3 - - - - - 598.493 19.3 4 598.5123_248.5 2702846.2 3853459.6 2881121.7 3019143 4580712.4 3421204 1209249.8 2053171.4 4022725.3 10558832.6 3739504.4 2439740.4 3299524.1 2048345.3 2937639.2 3548890 3857923.8 5944240.9 5885314.1 8217446.8 15218558.8 3655170.1 966567.7 2946121.5 6310344.9 3150922.1 3054006.1 5806360.4 4211440.6 4932923 6673304.9 2911461.2 8733189.9 5918829.8 4026694 4136262.1 5279059.4 4496375.3 1194774.4 5639648.5 627311.5 4673165 9002846.8 5006818.6 5530695.3 2099117.1 5477289.5 2508310.1 3287229.3 2963394.2 3035444.3 2418350.7 3551404.8 3031113.3 4355756.6 3255373.8 11988359.9 9406045.8 3148096.1 4963101.4 5947189.3 8008070.1 2052308.1 6504538.6 5944343.2 7862082.4 1068233.1 3059120.8 6175715.4 8392859.9 7192076.3 6479922.2 2235046.2 4864828.2 2889777.7 2913583.8 1424932.7 3083114 5113074.1 8473369.9 4788499.4 4268876.6 5977240.7 3614000.7 2156667.7 316137.2 3111056.3 1328687.9 4861470.6 5132927.8 1995291.6 2820028.7 3364306.7 2906637.5 5683826.1 3448644.9 11226162.7 2659628 2728693.2 1678797 1877740.6 2762173.2 2453290.9 2207015.3 11906034.3 4535605.1 6210569.3 3823174.5 8072966.3 9282633.6 2527931.7 5341293.4 5052797 3830309.9 10029240.9 1786392.5 7042777.7 3807692.6 7461680.2 4242875.9 0 5875393.5 4288487.8 2597433.9 5948275.9 6368210.4 6369776 3213900 5063611.9 3567610.6 842729 7062473.3 4424848.7 7054492.6 2343259.6 5683069.6 4021141.3 0 4262195.7 4846991.1 1339070 4331769.3 418735.2 252920.4 3313019.3 4869705.8 2981445 3077356.9 1584129.8 1648610.4 2247833.4 2365214.2 2700814.9 2522782.4 11530883.7 3196095.6 6104706.3 4863741.9 5222880.7 6340477.1 3442307.4 1805663.7 3684674.3 8802579.4 4262295.9 10778650.4 6501402.9 6076737.6 4248572.9 3809761 4417277.8 1233361.6 3216628.7 2727190.6 3036907.9 2341970.4 8580682.8 2696253.3 9902978.7 2813882.2 5341964.4 2310094.9 2583820.2 5412793.3 6155301.2 3512349.4 3471443.1 1773006.6 1923562 4560898.2 93978.1 4085480.7 3464762.9 6807207.4 7868397.4 2653604 4943545.7 5042341.8 1385336.6 3542846.5 2686757.2 2612394.7 7621726.1 6106767.3 2782144.5 4275024.5 7769775.1 3621277.5 1584400.2 6170282.3 1777169 2693005.2 5099777.5 2599854.9 3948335.8 2837451.3 8161242.9 5331767.7 3777425 4179571.8 8633209.5 5042312.1 2319361.6 2650881.5 4521552.6 5640856.2 2938881.7 2124919.9 8461125.5 2327561.4 9367014.6 3585215.7 3413866.2 5064067.7 0 3599774.6 0 8243882.1 4673521.9 4772428.7 0 6769925.3 3093935.6 1518369.7 1290920.5 1692454.8 2893091.7 598.5123_248.5 - - - - - 598.5123 248.5 4 598.6206_22.8 648155.7 2359004.8 3905869.3 3778235.2 739766.6 1147814.1 884536 921471.7 902495.5 856167.9 2717316.8 1965483.9 1054505 951403.3 774645.4 1015683.3 1170721.6 1026286.4 1477355.4 883421.2 2069220.8 801757.3 763060.6 1214766.5 1960152.4 3831613.2 4477965.7 3042648.5 1091509.1 1428296 812954.1 775578.1 2272317.9 854434.2 2439634.7 979263.8 1553534.2 1191839.8 1358866.5 986967.2 884766.9 1067120.7 864828.2 778636 910242.7 751256.1 806253.2 841788.4 4670592 3308745.3 1315480.8 2234866.5 4213542 3220671.5 566269.8 1185866.9 1238309.8 585210.7 2019146.9 850247.1 1007146.9 1010384.1 1143253.8 690940 1031521.4 1190655 469964.8 841006.3 1399717.8 1062441.5 1535115.8 1524816.2 1310110.7 1351178.9 4120807.3 4095423.1 991275 1045764.9 1157574.5 882772.5 1719114.1 4680941 1755929.7 1448173.2 539953 596063.2 1187372.5 1040775.6 1510450.8 1838528.6 973633.8 1065953.9 2770076.3 559652 1336144.6 661303.5 861938.4 3090990.2 3997236.2 1913954.9 2328502.6 3924914.3 3687187.8 1513337.2 1271252.1 986612.9 617373.8 1353004.9 877040.9 1529559.3 1077692 1347170.8 753054.2 1450271.9 1282223.3 725647.8 1953294.2 0 940827.5 1253527.8 1207965.6 1756116.3 1133077.5 3879165.5 1227940.2 1321843.4 1650897.2 868103.8 576701.3 918681 817190.1 1342814.8 1323630.5 1803262.3 1016433.5 925815.9 651956.8 0 1238923 743793.7 804330.7 2180078.3 865555.8 597524.2 1785486.7 1669979.8 5121150.8 4937239 3285379.5 1778078.7 2951942.9 1812004.2 1201500.5 932983.1 1954377.5 866450.5 937273.2 368586.7 1496813.3 1168689.7 795611.8 1041336 1334658.9 1482356.1 2500552.7 2358808.7 788686.2 953703.7 1758734.5 673660.9 156154 963023.2 1636892.3 4727924.5 1602933.7 2368319.1 599004.6 910030.8 537070.1 1704843.6 1705572.8 1276282.5 3571979.2 516447 715367.1 640673 0 2407082.2 1512561 815975.4 743930.7 887778.2 1719347.7 2009646.6 1252331.6 746040.1 5209893.5 3770003.3 3090514.4 3234367.9 3872456.7 3870292.6 834993.1 0 1211544 1109576.7 599472.9 0 1552992 1180142.1 1503874.7 655254.9 2251049.2 954872.7 1700170 2614668.6 1529106.9 609254.9 1240667.2 1003836.8 1019824.8 1285246.6 4559554.2 3689254 748275.1 0 1341285.5 810944.1 700756.8 1166015.6 1652100.2 2578761.8 983346.5 493952.9 0 1024526.5 915344.4 673482.3 833789.3 1220048.1 944445.9 881467.4 648871.7 2350203.9 2767859.8 3640045.8 636202 598.6206_22.8 - - - - - 598.6206 22.8 4 598.7081_23.1 21030734.9 2815100.9 8557220.1 8921061.1 20751265.6 21065758.5 24958047.9 18262095.9 21914359 18427834.2 26491447.3 25972916.3 20580906.2 22919575.9 25584679.8 26537374.9 24376380.9 18982700.9 24204824.2 23085653.6 26888810.8 21617329.4 21527193.7 23178898.6 25698302.4 8277358.1 8590213.7 15081832.9 22888171.8 25965114.1 22463032.4 21135298.4 26417492.8 22558956.2 23877843 25095109.8 25550359 26382168.7 21012395.9 19669095.4 29737946.2 24108271.2 24756576.4 19660729.9 15900063.8 20405593 19256112.7 18701994.4 8807102.2 7508634.5 2077554.4 1305771.1 7914775.4 7007061.1 23160753.1 26103107.2 23368561.4 25420986.1 25244027.3 20995807.2 19843991.9 21889549.5 20504013.4 21125824.5 21380084.6 24229565.9 23095910.3 23434805.4 24000439.5 20502256.7 21218737 22272507.8 24581080.9 26515280.4 7037061 7700063.5 25797043 22841446.8 23205159.1 20474384.5 26204168.3 16350862.6 23207949.9 23339023.5 22846770.3 21473237.3 25036555.1 25153356.3 22227582 20012602.4 24406706.7 24307811.2 14240975.8 26595610.6 24164223.9 23312608.4 21016448.9 8792275.4 7679289.5 4388110.7 2472518.4 6153991.4 5748525.4 24465785.6 24318162.2 21398242.4 18404128.8 19858664.6 22014028.5 17536775 24874967.8 22536385.2 24878368.2 21727604.3 18190737.6 23576258.4 28489662.8 24367471 17274092.9 19980681.4 21531494.9 24829941.3 23496409.2 8556074.5 25736568.2 24775432.1 22360712.8 23450181.3 25080850.6 20620797.9 18027037.6 18160228.4 23337221.4 22666679 24634368.4 24400838.4 24445011.3 0 23629419.3 23568921.3 23033472.3 25212513.4 20006672.9 22025743 24097392.2 28562476.4 8213259 9273153.4 1711333.6 2657369.5 7854953.4 6624006.2 19477170.9 24262807.3 23797034.3 24184404.3 22965609.7 13378297.4 15864874.4 21813861.5 20744552.1 21426239.8 24889970.5 27025957.2 28818955.4 19626405.4 23392789 24325178 27459158.4 26193667.8 23269838.7 26962895.6 24217765.4 8905075.2 6791661.3 27185117.3 27459352.5 24499449.9 21814739.2 25618922.2 26074685.5 23272331 23073166.8 22514668 17889379.4 20646842.7 21813987.3 20070867 22560733.5 24563844.4 22681719.3 21605479 17949763.2 20375595.6 22993324.2 22126633 9620421.4 9257105 3375428.1 3788623.2 8235857.5 7494087.4 26568529 25241683.8 25438306.8 23758510.7 24365262.5 25170436 23703363 27654163.2 24365032.5 26627117.2 20067683.8 23339161.7 22819186.1 26589663.1 22456482.1 24550463.6 23804778.8 24646221.4 24722121.5 24959749.3 7780549.5 7409705.3 23005704.4 21199808.2 23467727.3 22208010.1 23264838 22352028.9 24210350 13423723.7 23058589.9 21984180.2 0 22262226.2 20704067.2 19611807.9 25269706.3 22826121.5 21616168.6 21067175.6 20259300.3 7944573.1 7396288.5 3436463.4 20964431.1 598.7081_23.1 C04760;C05448;C15613;C17343 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoyl-CoA;3alpha7alpha24-Trihydroxy-5beta-cholestanoyl-CoA;(25R)-3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA;(25S)-3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA M-2H;M-2H;M-2H;M-2H Multiple NA;InChIKey=MNYDLIUNNOCPHG-TUTZYBGQSA-N;InChIKey=MNYDLIUNNOCPHG-VGQLTRHHNA-N;InChIKey=MNYDLIUNNOCPHG-CPLUEVMYNA-N 598.7081 23.1 4;4;4;4 598.779_146.2 0 0 0 0 0 0 0 0 0 0 0 0 106677.3 195866 50399.8 79318.1 0 0 0 0 0 0 136707.2 45292.7 0 0 0 0 0 0 0 0 0 200196.1 41209.4 0 0 117410.5 58024.9 98759.4 0 80999.9 0 52888.8 0 0 0 0 0 0 0 0 0 0 0 89751.5 53114.5 62877.3 37576.1 0 0 54601.9 0 73465.4 157546.9 0 0 210625.6 0 0 70067.6 0 0 226978.5 0 0 0 143714.6 0 0 0 0 58217.9 49843.5 52811.4 84837.2 79986.1 92739.5 0 0 60921.4 112551.9 0 149698.7 0 0 133729.2 0 0 0 0 0 0 91723 0 0 0 0 49426.8 0 148556.2 0 0 139016.4 0 0 0 0 0 0 0 0 0 0 0 0 78790 85148 0 0 70378.8 0 104071.6 0 84212.6 0 0 4605.3 0 0 0 0 92483 106610 0 81062.4 0 0 0 0 0 0 0 0 75146.3 152618 161967.3 0 0 0 0 0 0 0 0 40009.6 0 48929.7 0 0 0 0 0 0 0 0 80568.7 0 56984.7 0 0 0 0 182692.9 0 0 0 0 90628.5 0 0 0 0 0 0 63276 0 0 0 0 0 0 0 62793.8 0 0 0 0 60855 36561.8 75275.5 129404.2 0 0 0 0 207451.6 145863 57336.6 104707.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.779_146.2 - - - - - 598.779 146.2 4 598.9728_19.1 0 0 246856.3 296590.1 327290.1 305529.4 0 325417.6 0 288598.5 0 367950.1 279933.6 0 229630 718684.8 0 0 0 349379.7 310778.9 80074.7 316106 0 295309.2 335065.9 353990.6 291792.9 0 0 0 369359.6 382113.9 288628.1 0 341103 281534.8 377807 311504 0 270825.9 0 221136 208342 250257.1 263642.3 394554.9 761913.3 327312.4 99689.3 121321.8 35961.7 0 0 212695.7 307765.6 397243.8 404833.7 276270.6 340556.3 371206.5 391550 0 318436.7 390177.4 396707.7 324848.6 498638.4 407492.9 375777.4 353893.1 432960.7 374167.6 330146.1 0 0 0 0 0 241456.4 381142.9 318002.8 341884.6 524374.3 0 446512.1 285767.9 313039.5 284669.7 271774.8 214742.7 0 333475.1 280075.1 240949.3 366674.8 296800.9 0 56420.1 0 12382.1 0 210591.6 250453.6 283355.1 0 372607.8 333215.2 366854.1 278640 342454.6 282981.4 333275.9 325303.2 198609.5 316574.4 508805 373306.9 195684.1 287982.8 0 863712.3 329035 201983.3 389158.3 421894 0 263820.1 317766 166564.9 257740.6 404913.5 0 339099 322882.2 292050.9 353751.3 0 290746.4 177181.4 278642.6 323750.3 331146.1 116067.7 303779.6 0 0 0 0 284094.7 245698.6 280215.9 251905.9 220831.9 275110.5 332087.2 0 278369.4 248359.1 259902.4 571141.1 257248.3 266909.7 293246.4 290705.5 0 939410.7 712586.7 340017.2 324156.1 468646.8 243157 303309 0 282042.3 220190.6 220290.3 293825.5 256389.5 226602.8 278267.8 283221.5 297868.8 309198.2 253166.1 0 238961.7 269801.2 269273.9 248922.2 0 635654.5 279970.8 275692.3 269570.5 265556.5 180643.3 0 0 0 0 0 185924.7 329364.6 296640 399432.1 166888.1 395297.4 366946.9 394254.1 85139.7 305373.5 360003.1 236072.5 340046.2 356117.2 211929.1 318766.6 389864.9 83097.4 409801.5 429037.3 0 805973.6 308248 0 260091.1 340284.5 258057.4 321329.4 193224.5 332986.5 107414 407354.3 0 367888.6 359979.7 187571.3 232515 473484.4 140211.4 288875.2 0 258108.9 308055.5 525024.6 255541.8 598.9728_19.1 - - - - - 598.9728 19.1 4 599.0101_19.8 0 0 0 0 0 245996.7 264372.9 0 290973.9 0 331725.1 0 0 295618.4 0 0 363823.1 321229.1 261702.5 0 0 174946.1 0 0 0 0 0 0 246705.6 325193.5 281950.7 0 0 0 0 0 0 0 0 350849.2 0 0 0 0 0 0 0 0 0 144265.1 0 0 0 0 228271.8 0 0 0 0 0 0 0 273413 0 0 0 0 0 0 0 0 0 0 0 0 0 398791.1 284096.3 304092 200085.9 0 0 0 0 337895.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314807.6 0 0 0 0 0 0 0 0 233162.6 0 0 0 168942.9 0 317642.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189427.2 0 365285.1 0 0 0 0 0 0 207342.6 249468 0 0 0 0 0 180095 0 0 181734.2 299008.6 0 307156.6 288595.6 0 0 0 201615 0 0 0 0 0 216191.8 0 0 271595.2 0 0 0 0 288472.7 275018.1 0 0 213399.2 410611.1 417857.2 0 0 255003.6 227960 0 0 0 0 0 0 0 227647.7 0 0 0 198384.3 0 0 0 250986.9 0 0 0 0 0 0 0 0 307519.9 0 0 0 0 0 383262.4 0 0 0 0 241636.1 0 209868 0 0 0 0 0 0 0 288113.9 0 0 0 0 0 0 599.0101_19.8 C12210 UDP-3-ketoglucose;UDP-3-keto-D-glucose M+Cl Unique NA 599.0101 19.8 4 599.0169_211.2 1434395.9 1763627.4 754217.8 605028.2 1156489.6 2944207.9 1851473.8 1728164.8 2540158.5 1177775.1 1623561.7 1610173.5 2193504.4 2074232.8 1238125.4 1346672.4 2041097.4 2497134.6 2191229.6 1629909.6 1951581.1 1581044.2 1299048.8 1253830.7 1917828.1 681957.3 700865.7 1528887 2117353.7 2333792.4 2449739.9 2415245.3 1660466 2086119.9 3954643.4 2024152.7 2186062.9 2761004.3 2156185.7 2304358.1 2053015.8 1583097.1 2342952 2272889 2120403.5 2656412.5 2098051.7 1427954.9 1154181.8 1055894.8 2096394.7 1284489.1 1925069.1 971606.4 2414397.5 2579427.5 2643879.1 2894550.7 2859257.3 2736994.5 2764505.5 2873177.4 2256329.7 2018321.4 1239175.7 2016248.4 2085298.4 2307585.8 2519346.4 2656132.7 2483642.6 2395877.9 2170311.6 2188616.4 812106.3 1199346.1 1600968.1 999478.5 1075139.8 1432379.6 1455650.7 1609397.2 2762891.5 1941922 1628189.7 1711387.4 1496929.1 1313323.4 1204182.9 945356.6 1559550.3 1358216.8 1771257.7 1968701.8 1965966.7 1933778.5 1734456.5 983977.9 970211.1 514724.7 1398795 371897.7 490267.6 1405456 996482.6 1120412 1740858.9 2052746.4 2340112.5 2716385.7 2517358 2253852 2088805.6 2193547.6 1883241.1 1358947.8 936982.9 1572407 1734104 2023676.5 1832369.2 2337954.9 2487908.5 1082957 2670556.6 2111834.3 2516053.7 1656658.5 1050751.8 1411473.2 1856000.2 1990184.5 2526941.5 2413495.8 2610809.4 2872497.8 2463996 0 2009161.6 1538956.2 1162653.7 1614259.6 1650328.3 2535547.2 2995543.4 2044547.2 1060275.9 1031582.6 1999955.4 1820045.6 624408.2 1071712 2189371.3 2047417.3 2885333.8 1474861.6 1285594.8 857405 1496388.7 2117231 2072531.9 2154650.4 2158436.6 2355339.9 2171970.1 3726281.6 2563546.2 2124876.9 1437643.9 1037975.6 1509745.9 1709437 2256741.3 1040429.9 1272624.1 2640948.9 2265043.4 2289931.6 2307132.3 1884391 1845717.4 1589359.6 1015925.2 1308816.9 1542150.1 2091933 2573759.8 2630084.2 2249850.2 2287507.8 2211443.8 2109364.8 1414998.1 1016714.7 809187.2 1396647.3 1660023.2 1282346.9 1845691.1 895154 317976.8 373788.9 1932024.5 2343343 2142946.4 2372918.4 2403728.4 2280687 2090091.7 2271856.8 1865950.1 1496167 1492814.8 1867471.9 2110913.4 2117330.7 2299621.2 2516561.7 2403405.5 2342024.8 2359496.7 2059920.9 88481 0 1733524.3 1411374.5 1485924.2 1701745.8 2033703.6 2185531.5 2274152.3 2463148.9 2391421.3 2281019.2 0 2170301.2 1710518.5 1750314.5 1343934.5 1810671.9 1942200 1742430.2 1253749.1 0 0 0 441424.7 599.0169_211.2 - - - - - 599.0169 211.2 4 599.2513_53.4 0 283134.7 552908 416541.7 1897502.7 541326.3 871340.1 470585.2 1334250.1 1532863.4 968903.5 1683801.6 2032640.8 1888029.4 2412350.7 279515.2 1016979.1 2756490.7 1689460.7 755703.5 1475174.9 1227118.4 978150.4 939037.7 344026.2 0 539170.2 813048.7 1292507.9 1005747.9 1304743.8 534720.3 1155494.2 1301981.9 3574900.9 1178759 709690.7 703850.9 630891.3 2060916.5 974406.5 1614892.7 3892591.5 221143.8 1440478.7 597424 467857 504390.8 561638.1 661579.5 1167515.3 1367770.7 1345206.9 1287793.2 947806 1623243.6 1550257.1 1262713.6 1972054.7 290456.5 1016158 1193808.3 1797331 1180432.4 1213178.9 1958928.8 2524091.2 694099.3 2742720.6 1136651.7 306409.1 34672.7 1385385.5 901914.3 1031280.9 1286009.4 909179.8 1777651.9 2593577.3 624716.6 1890727.6 743479.7 1033412.3 155543.9 2287163.9 1389089.9 1948954 532568.7 66750.3 0 381650.3 1493916.4 0 558685.4 72864.7 1901158.1 1474940.5 876624.3 827900.6 1500169.7 948490.5 623894.6 614219.5 1064977 843120.5 599545.2 1876507.7 1141626.8 475986.5 1425667.5 2699254.6 525131.7 3760974.9 988316.1 1030664.1 1131711 1784022.4 1548243.7 1237750.7 542312.9 3227866.4 1359949.6 590499.8 679709.5 1345345.7 1448855.1 746548.1 283460.8 589559.4 647081.5 481012 2585227.6 1348867 577506.6 586536 2411708.6 1754454.9 756760.2 391736 294220.5 694868.8 1692114.9 2825359.9 528500.6 995346.1 2539266.9 967608.5 1045530.7 1753163.3 989822.7 942344.8 460499.7 1199827.7 1742274.4 1394285.4 598237.6 331934.2 676709.4 389695.8 949575.5 1836269.9 1115982.2 519723.9 595911 3345368.1 3256495.9 753887.7 736577.1 977127.7 501615.9 660429.9 585244.1 1996376.9 1000530.1 565751.5 4131056.7 738281.8 1038876.9 1750034.7 1244271.1 1013172.1 1463808.7 599672.1 3020188.4 941210.4 409024.3 1666104.5 413670.4 1447005.5 927494.8 1008009.6 350938.2 1241388 1101134.7 1830742.2 1088134.4 863078.9 796907.3 1113584.9 999940 674599 700537.8 2584529.5 579173.4 1664958.9 2305654.6 1092881.3 724998.6 1815532.2 757410.2 229855.8 132212.7 1321216.6 1648460.9 460979.2 1189520.4 3017811.1 2616368.2 812974 1511050 3006725.7 1105575.7 850076.8 775996.7 369313.1 966233.1 1885781.3 338537.4 1081642.2 2742736.1 2490342.7 574017 416620.1 538914.9 0 925739.9 1074724.2 756365.4 822210.2 583891 544760.4 1950595.7 2034120.8 551004.8 566463.6 924400.4 191234.2 599.2513_53.4 C08853;C16542 Bryotoxin A;APC M-H2O-H;M-H2O-H Multiple NA;InChIKey=BSVVZICJFYZDJJ-XIFFEERXSA-N 599.2513 53.4 4;4 599.3091_176.3 300118.7 286873.2 345876.3 226484 268684 473695.1 193251.3 601708.3 318289.9 301171.1 347644.5 90724.8 252739.5 215333.3 349129.9 63335.3 64961.3 408118.5 425483.7 90552.9 30214 367388.4 241854.2 314820.2 121699.6 0 350401.8 201272.5 398924.6 233507.7 104365.7 675686.1 189624.7 57645 496587.6 68767.2 191141.3 62611.4 206011.5 367927.3 180755 93779.2 728572.4 119852.9 379124.7 525934 105005.9 191143.4 317107.7 272775.8 633277.9 216425.8 156006.6 190595 615777.7 601943.2 356504.9 386674.1 198499.1 497762.7 286424.4 352268.8 544824.5 632913.9 299204.9 102536.1 196142.8 79722.6 263546.1 24078.3 536078.4 146867.5 129272.5 227163.5 299041.1 177493.3 14148.4 148911 212768.2 357109.3 539900.2 386790.3 127162.3 461551.9 231375.6 227089.6 292861.6 89089.6 504262 57477.1 137222.9 668373 68468.9 191356.4 480029.4 196002.7 317739 317245.8 148999.3 229808.7 398270.1 424481.1 262409.5 106216 311718.2 222429.1 192523 464363 142822.3 195334.3 115783 903633.2 164700.6 160792.7 224322.9 85173.3 214185.5 0 445356 275954.3 240933.5 328063.2 308642.3 411121.6 119896.9 120865 182953.3 196243.4 199946 254073.5 278900.4 229681.2 227974.7 960323.7 290855.4 187499.4 161848.4 0 223029.8 58460.1 250168.7 122192.4 239826.3 167194.1 351783.2 297022.7 379111.9 286644.8 340783.7 168378.6 210332.1 383027.3 332273.2 157256.8 0 228760.7 98608.9 164605.6 0 293441.1 298253.9 212680.7 145238.2 79654.3 162046.2 607474.5 70812.5 208919.2 296534.6 180445.1 97657.4 556117.5 121458.1 518015.4 446499.6 0 283720.6 243229.3 180874.7 202761.1 875914.8 359133.6 258059.9 349449.3 134277.2 259172.2 441294.6 626145.1 109828.9 255491.1 174387.3 275382.5 524856.3 141594.7 255804.4 79543.9 225791 374120.8 188864.2 259722.3 393920.1 381683.5 79877.2 596616.2 289385.8 122612.7 135012.4 210932.6 186189.2 136600 128336.3 117986.7 332223.6 229628.8 276296.7 98365.8 272726.3 180942.8 98674.7 238202.1 123140.5 193642 282718.8 0 598547 704401.3 441792 299310.9 239648.3 158227.8 109716.7 320782.5 204711.1 311494 0 108096 189430.8 788081.7 415609.5 196562.5 156019.7 278711.4 93660.9 221972.3 437797.3 592395.5 339929.7 599.3091_176.3 C15657 BILA 2185BS M-H2O-H Unique NA 599.3091 176.3 4 599.3203_183.4 5654467.2 20588242.2 17732517.5 17273013.4 4821229.2 3586157.4 3455303.8 4634151 4074993.7 5083697.6 35140358.4 3385614.8 3090684.3 3488968 4162677.2 3812070.7 4422051.4 4714686.8 15607975.2 4564949.9 4005198.5 4400877 3527965.2 10442758.4 2869626 18655191.8 18729661.5 11175778 4590507.3 40025086.2 4317360.1 5016387.9 18176728.9 3655222.6 5392010.6 19397211.8 10628652.6 2589051.4 3029581 3683153.9 4043045.3 3883676.5 4438868 4351405.1 5465734.6 4847213.4 4512992.5 3292360.7 17265835 17332462.1 23721174 29757432.1 27755267.8 26856685.3 3719120.4 6059602.8 3561110.5 3475188.2 4622045.6 4914928.2 3486131.3 14338550 6785776.8 3274897.9 3192146.7 5775362.5 3409658.5 4324939.2 5005847.3 4879539.8 15282706.7 4754540.9 5514782 3385516.1 24878409.5 24981447.7 5118850.8 5562017.3 2965270 5459663.4 15940822.6 5290511.9 4186775.7 6650670.6 3911841.7 3374785.7 4198367.6 3650282.3 5558243 4002547.4 4127591.7 14516067 2610609.8 3628392.2 5688358.8 3362006.2 4591431 22725151.1 22021707 28006729 25534941.7 20826243.7 20486485.1 3344120.5 3805078.7 3759041.5 4337700.9 3594697.8 3847188.3 5741778.6 4943494.4 4347056.8 4330047.4 4174904.2 21512080.8 2867156.4 14260104.2 15172394.7 3592479.2 3918502.4 3954264.9 13998009 3710230.4 22041618.9 4147637.3 6805814.1 4069399.9 3598894.6 13413211.6 5099378.5 3762246.9 9407676 4679474.8 4445939.7 3519454.1 8645346.7 4186382.8 0 4087346.7 4584200 4547255 3295991.8 4417818.9 4118604.3 5180335 9147280.6 31583417.9 32165895 30421421.6 27448379.6 29465080.8 20918438.1 4293003.7 13287359 5936705.9 3239756.6 1882216 2820230.3 4946374.1 3547285.1 4810222.1 4469333.5 13638632 3085858.8 10939591.5 4845904.7 4864243 3593738.9 14307595.9 2537202.4 4054430.9 4172136.8 3848601.4 23512552 19111408.6 19998954.9 18216717.3 3477041.1 3063452.3 3998619.7 4776614.1 4291979.3 2902055 4327204.9 5192703.4 4278865.4 4731076.9 4269881.6 3434230.4 3590568.9 5669809.1 4797105.1 5601520.6 5090268.3 4073158.8 4490189.9 27726994.2 27158746.8 24191053 23917092.2 23007820.4 23360209.8 3546738.5 4717048.2 3180407.6 3626558.5 4280043.7 4872436.8 5958716.6 17449030.3 2919032.3 3098614.2 4235834.1 5922282.5 4136598.5 3367710.8 5689040.7 4130275.6 4293998.8 2825571.6 5872092.5 4482039.1 22046942.2 21117696.2 4997264.1 3742618.3 26339757.9 4286370.4 3463062.8 5699496.9 4202412.4 5927208.1 4701167.5 3240745.8 0 3277603.2 4105593.5 4355213.5 26133726 5002987 2783984.8 5811085.9 5184891.8 24175437.2 23336007.3 24207337.5 5590824.2 599.3203_183.4 C11970 5-Oxoavermectin 2a aglycone M-H Unique NA 599.3203 183.4 2 599.3588_215.7 0 0 0 0 375967 245757.1 244563.9 668676.9 532517.9 261313.5 514785.3 320591.3 363472.2 273380.3 339255.2 288094.3 587496.4 353591.5 0 596159 386329.9 430221.4 300570.8 570770.5 429846.2 188186.6 0 592445 433492.5 443227.7 468863.8 500332.9 384277.1 401135.9 339015 686257.7 620389.7 262143 124697.5 237018.6 0 290425.9 207172.3 279109.8 1167781.6 240234.5 0 121673.2 0 0 0 0 0 0 484145.8 191942.5 281468.9 255324.1 479402.1 351455.8 750008 771128.4 259910.8 325007 211764.2 550659 180370.8 426499.6 342920.8 309027.6 329010.5 312846.1 276348.7 486535.7 0 0 452247.5 433203.4 924851.5 574374.7 582734.7 638013.5 606756 275850.9 58859.2 173954.1 0 404040.7 348904.1 289097.1 264467.8 0 249829.8 343134.7 201955.8 150503.3 329489.5 0 0 338623.3 0 0 0 292984.8 445809.3 699131 406370.7 0 219169.7 296062 196482.1 349146.2 438717.7 382425.5 0 287725.1 304872.7 286302.3 452143.9 270764 108769 453853.6 0 0 381859.9 0 343498 1020740.6 307279.1 365726.7 535113.5 558039.9 800911 338368 664860.5 556977.8 353037.6 0 259005.2 179696.9 401898.8 193263.6 703340.4 230369.7 270137.4 162338.5 0 0 0 0 0 0 315090.8 744635.1 839974.2 373671.4 201204.3 365486.2 80568.5 0 383573.9 243759.4 365996.4 549941.9 384343.6 324222 377672.5 327980.5 89407.8 270600.5 356232.5 204218.2 382648.3 0 0 284864.8 570797.5 180652.4 512001.7 351430.3 213555.7 387129.3 314451.7 592152 298732.4 286913.1 549428.9 392387.8 870055.7 374336 585832 534965.4 333175.2 131509.9 286410.6 556505.4 0 0 0 214228.2 0 0 56718.7 333837.3 487697.3 118898.2 461592.1 521230.9 239980.1 119669.6 564221.6 200411.3 260363.6 545497.8 334714.5 378339.7 526143.4 500627.4 326992.4 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195010.3 0 0 366494.7 255750.4 293801.9 0 150497.8 357588.1 303076.1 241007.3 118852.7 93818 0 186062.2 116275 315477 73575 246294.9 145956.9 221264.6 296611 0 0 0 104382.8 603.0245_40 C20337 Alizarin cyanin green;CI Acid green 25 M-H2O-H Unique NA 603.0245 40 4 603.2222_87.7 64336 41926.9 52712.9 107516.8 581498.4 47861.1 334407 132585.8 373937.3 621935.8 42280.9 716320.9 687355.5 247546.1 262373.4 21161.6 81843 1095099.6 172564 9743.3 186677 161332.7 164591 13529.5 37584.3 2334.5 33509.2 106805.9 339696.2 0 30281.8 10219.7 2294.8 312621.3 768765.7 5864.4 65106 16788.8 108317 592700.7 96727.3 89838 715544.8 0 16213.7 23578.2 13389.6 22676.8 24180.3 25869 12941.4 124854.5 171407.4 63851.1 460361 129062.3 185709.4 79357.1 627546.4 106545.3 61279.2 0 140581.3 186980 130390.4 167483.8 1016438.1 185835.3 145519.7 144284.9 78607.7 213424.6 175374.8 127011.6 73645.8 142304 70690.7 251536 64504.6 173227.9 60363.4 148955.8 80130.7 0 425082.9 245317.4 214049.7 0 206188.7 0 99610.2 126735.5 0 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74140.4 112298.1 115938.2 0 0 239940.6 181550.4 71439 0 0 0 148035.1 195449.8 0 113363.5 0 17434 603.2222_87.7 C00500 Biliverdin;Biliverdin IX alpha M+Na-2H Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 603.2222 87.7 2 603.3057_296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289389.3 0 0 0 0 0 0 0 0 0 0 101652.5 0 0 0 0 0 0 0 0 0 0 259717.1 0 0 0 0 0 0 0 122473.8 0 0 0 0 0 0 0 202400.1 323103.9 0 373947.2 342792.3 0 0 0 0 0 0 229152.3 282627.3 279718 0 0 231014.2 0 0 0 0 0 0 0 0 0 369721.9 0 0 382788.6 0 203979.6 0 0 0 0 0 262138.2 0 0 0 433548.2 0 278302.3 0 303127.5 224634.8 190789.5 436556.1 126837.2 182312.4 0 0 0 0 0 0 0 168222.4 0 0 236286.3 0 0 0 149527.2 0 225983.6 208808.7 228985.9 181498.4 0 461540 211551.1 0 0 0 0 0 0 370533.6 0 0 0 0 0 0 679926.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269502.3 0 0 0 0 0 0 377448.9 211467.9 0 0 0 3055.6 306222.8 93600.9 325638.7 268217 0 0 0 591125.6 281609.4 0 0 0 0 306405.9 310178.3 334188 170800.5 0 0 0 0 0 276057.5 454308.4 0 471078.8 51545.4 603.3057_296 C11977 68a-Seco-68a-deoxy-5-oxoavermectin 1a aglycone M+Cl Unique NA 603.3057 296 4 603.3504_202.1 19362325.6 14775151.9 23648717.6 24034451.6 8828376.5 15262427.6 9794650.8 20455619.7 16622034.3 19233762.4 12370371.4 17252773.6 14420458.1 24864033.4 11682597.6 18994925.2 10947704.6 12376727.9 23486473.4 18006170 9495480.5 11842676.7 10092022.5 16383226.8 15876842.4 25941768.6 25591531.8 18992030.6 12624475.7 11794451 12195278.1 22895863.8 12891503.4 8965925.6 43441655.4 12856140.8 17189276.1 14232941.8 14674652.8 20581346.7 15798699.8 21520482.7 11915741.9 18520687.3 20701430.1 19223876.7 22291141.7 14363598.8 25195689.9 24374293.2 17980107.5 18662930 23539760.7 23337088.8 27506408.1 13112335.5 20393311.1 19808481.9 7293541.5 13373635.9 24816116.4 12845133.2 14543010.6 26053768.2 28210075.4 15599073.4 18857874 9319096.1 7041411.4 8093397.8 12155347.1 14047093.5 11976253.2 14303931 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3283939.7 2384484 4432097.8 2371556.4 2856865.7 4121578.7 2767804.3 3082875.1 3855759.5 2919280.2 2465095.2 3050756.4 2359235.1 3099787.1 2694848.8 2102836.8 2177993.3 3078128.9 2120392.4 3269106 3725676.8 8374845 9497567.6 3373523.3 2122105.6 6534297.8 5601038.2 1996959.6 3426560.7 3141994 3675258.6 3564635.6 1916771.6 2044659 5892785 2700405.7 4338014.7 4141910.2 2394441.1 3148554.6 3523943.8 2761370.3 2573356.7 3395501.9 3785192.1 3360655.4 3712118.8 5453965.6 5567629.9 3036460.9 2983128.2 2026707.7 2167951.9 2879001.8 4628215.3 2195131.9 7107896.7 2239291.5 3276338.5 0 5185354.3 3378282.4 2677401.3 2532716.9 6467038.3 1677967.5 2848358 3775612.8 7416548.4 6405101.9 3954804.8 3756896 604.6543_23 - - - - - 604.6543 23 4 604.8708_26 0 1669502.7 1381872.1 507144.7 3566361.5 1713044.4 0 1162267.8 1671024.7 0 195414.7 723653 1251953.4 2615828.6 647999.9 3527533.6 910739.6 1123049.2 991405.3 1336355.4 327646.4 1742036.2 3220582 5110986.8 250151.5 608918.6 1423226 1246921.2 2216706.2 959996.7 2924489.1 410085.4 1853125.3 420188.4 320115.7 2082755.3 1972802.9 4281241 1258611 144286.5 431428.9 1551142 586934.8 4177618.4 740928.8 4701372.5 546245 2531728.7 769222.2 1690302.3 62041.8 1459051.3 3131145.3 428311.5 0 3539329.1 870812.4 2888010.7 633538.3 0 931325.4 0 62058.6 1111843.7 823877.7 0 994081.5 1679220.2 0 380586.8 1610598.9 1389875.7 2600539.7 1048579.4 561793.1 1796110.7 2479349.9 4711154.1 516009.2 1441649.1 341838.2 1141487.2 0 441205.1 2843462.3 4157988.4 1819609.9 0 0 4499828.4 1542748.2 0 2196371.3 1294669.3 286503.7 2809587.5 141206.1 1048647.5 837995 656297.4 5185096.1 970085 937434.9 1095185.7 1828254.7 699733.5 471776.5 2090529.6 495177.7 2105342.7 2140154.7 360464.2 1485501.1 1012201.9 682640.1 2298289.3 425376.7 743549.9 1864659.7 1761139.7 1600640.1 480789.1 1266276.1 793094.8 1836272.2 1310502.2 0 1378215.2 570451.2 2256863.3 1544377.8 1214717.4 1584269.2 610459.4 6430220.2 5059375.2 529341.4 496418.4 642253 469586.1 1071266.2 2637631.3 675154.4 568575 3383898.6 0 1497301.9 1196874.4 0 2485837.1 1885040.5 2742050.4 1673596.8 441482.7 0 1919948.3 349889.8 1582957.2 1724999.1 251716.9 788481.2 461560.2 1096065.3 613694.2 0 0 29341.9 320594.4 1125934.2 414109.2 1801802.9 1983268.7 1298205.1 820319.1 1355108.7 1215634.2 3719063 0 3208500.6 1810585.6 0 4182649.4 856657.6 0 4163247.8 839405.3 0 0 2233143.7 745188.7 27043.3 3209605.1 0 3368551.4 1846648 3090286.2 0 1435850 1292511.8 0 1935766.8 1187433.4 0 0 1560070.4 0 0 0 0 0 0 0 1598196.3 0 0 0 0 0 263751.4 0 0 0 384204.8 438795 0 0 2773812.7 0 0 0 0 1386960.8 2871007.4 204613.4 0 450068.5 4711927 1118293.4 0 1564115.5 265978 3035294.9 1547612.1 996724.3 689974.7 1943403 0 604.8708_26 - - - - - 604.8708 26 4 605.0205_40 0 0 0 0 251414 288035.6 85213.3 107789.1 232376.9 133988.7 337408.8 183764.1 108389.9 159895.9 120601.1 174729.1 179580.4 177186 169450.3 172642.3 101916.1 168889.9 42800.9 244379.4 472.5 0 0 79162.8 158910.1 379789.6 246565.2 103811.3 160503.6 59927.1 151194.4 161258.9 196349.8 0 251098.5 100044 233349.7 159452.6 177982.9 83181.3 130049 158459.1 357293.2 231046.6 0 0 0 0 0 0 166698 89222.3 158057.2 127071.1 121848.3 202514.8 147869.9 200358.8 0 186059.9 236959.6 162143.6 139181.7 104922.6 150761.9 0 184580 135864.8 139040.1 0 0 0 252374.8 150058.7 113907.8 98070 193203.5 211885.7 272328.9 95295.1 134975.6 134450.8 115718.6 103246.2 174045.2 0 174282 202248.2 110503.4 0 138192 708747.1 0 0 0 0 0 0 0 131967.2 144641.4 211203.6 51713.1 183405.4 0 165926.6 40485.3 247650.3 0 74746.3 348528.9 0 221384 151671.8 131725.8 65239.2 61937.9 175254.1 171989.6 0 508520.2 0 0 103086.6 204927.3 163316.5 156468.3 157270.4 154210.1 254746 212917.4 338216.3 156719.2 0 122151.9 64159.2 229192.9 300369.6 31150.3 132809.5 236602.6 0 0 0 0 0 0 0 0 266824.7 112813.8 153389.7 0 202133.3 253786.6 94806 98678.2 408693.9 0 0 128380.8 203769.6 188643.2 154974.2 160929.9 262976.3 0 145424.7 125066 0 0 129002.7 0 172864.3 97558.7 176776.9 120608 179722.7 105968.6 115367.3 358345.6 122697.8 86604.1 50857.7 508541.1 84632.3 185169.1 95051 74470.1 191016.5 288078.3 101427 0 0 0 0 0 0 0 216388.7 139951.4 0 282581.5 98013.9 154599.3 377844.7 209365.1 203455.6 457991.2 259907.3 0 77345.6 75357.7 107586.1 0 153907.4 238100.5 104117.5 0 0 290416 133144 214179.5 0 91154.1 299938.4 153759.5 0 143014.1 150004.5 0 119047.6 38932.5 229194.7 0 56324.6 56431.2 121467.2 152765.7 0 0 0 0 605.0205_40 - - - - - 605.0205 40 4 605.1562_35.8 0 73811317.2 61082818.9 88538410.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77715412.2 86932468.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32098895.6 34836039.8 76061886.9 73798706.2 143804017.1 97393666.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120783143.2 86425183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59976274.6 59165430.2 69337009.7 90225423 77478658.4 78068854.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88032117.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81836907.9 91096696.8 94526302.4 110403315.4 67976414.7 31605175.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81951998.6 37686837.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50874816.2 47316080.9 90891062.7 81063446.1 76140458.5 109305941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97139500.6 99325276.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33524453.9 33998417.4 35486548.2 0 605.1562_35.8 C03184;C06900;C17870 Zinc protoporphyrin-9;Zinc protoporphyrin;Chlorambucil;Sanggenon B M-H2O-H;2M-H;M+Cl Multiple NA;InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N;NA 605.1562 35.8 4;4;4 605.2379_54.2 942884.3 0 0 242684.5 2315502.2 1200228.2 1917987.3 1134812.9 2526339.7 3434922 1185580.9 2308153.3 3444781.6 2636806.9 1839682.3 751799.9 2364980.4 4052425.9 2677560.6 1779996 3550066.6 2333125.4 1612185.5 1423083.9 1110426.8 0 0 143431.3 2455988.3 1231080.1 2622176.3 1228925.9 1811677.5 3279758.1 3775308.9 1718341.1 1250521.3 1371343.8 959618.4 4483315.4 1900549.3 2086517.5 3771212.5 1106456.6 2806210.2 1060746.8 960740.6 1073474.8 8403.2 75790.6 0 700496.5 60269.1 0 1849159.2 2578177 2365218.7 1791103.3 2019552 944862.4 2072708 1626871.8 2805336.2 2012807 2433891.6 2887727 2759425.6 1419776.7 3147817.6 2511046.6 1180893.7 694859.3 2011467.3 2062516.9 0 282287.2 2091225 2574735.8 4213561.3 2196912.8 3304865.8 2172077.7 2285861.9 692206.5 3371362 2536243.7 3306334.7 1414385.6 801454.9 373821.3 1138645.5 2301991.8 0 1966851.8 1056653.1 3527273.5 3521029.6 0 237564.1 0 74825.2 296638.2 0 1942070.1 2411488.7 1536872.9 2554004.4 1928844.7 1557520 2501619.5 2033501.5 1739574.4 6521975.4 1677385.9 2368437.9 2107424.5 2782918.3 1940454 2466427.5 1443331.5 2491251 2566912.5 1544509.3 142122.6 2227928.5 2661233.6 2004800 869150.3 1398267.7 1503788.5 1129670.4 3716462.4 2081872.4 1942056.1 1332660.7 3409243.6 2487114.1 0 1020032.1 1195241 1457299.7 3311842.1 3134281.9 799609.6 2122790.7 4397215 0 598082.6 127815.1 0 0 0 927255.6 2023161.2 2307153.8 1299532.9 797896 1352088.1 323024.9 1837006.4 2920308.3 2050608.8 919957.3 1221463.1 3863057.2 4739692.1 1863926.3 1636285.7 1497182.8 811693.2 1449144.2 932709.6 3827464.8 486254.2 286078.3 4539604 1391438.9 1982321.9 3563033.2 2352613.4 1464488 1902756.6 1548314.1 3850532 1693097 835620.9 3437308.8 813418.4 2386298.5 1716557 1648501.4 835384.1 2052365.8 2565236.9 3902631.9 1854813.1 442168.4 0 0 0 216519.7 261001.4 3293459.3 1120134 2794525.2 3152819.2 1823963.6 1451417.4 2314548.8 1125746.5 835903.4 1000435.2 2242290.4 2580447.3 1481007.1 1940512.9 3922616.2 4112483 1262037.6 2583048.5 4712406.4 1980491.5 0 0 1196931.9 1883849.7 2546135.1 1081680.8 1775483.4 3606114.4 4332169.1 917532.9 1228984 1372501.3 0 1662636.7 1626605.3 1876304.1 1112734.2 1726310 1206809.5 3160995.3 3101319.8 334128.3 294340 0 363875.9 605.2379_54.2 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 605.2379 54.2 2;2;2 605.3296_182.3 0 914727.7 2130003.4 2123564.8 0 0 0 0 0 0 1510755.4 0 0 11633.7 0 0 369013 0 476593.5 0 0 0 0 232748.4 0 2315733.1 2080297.2 537155.9 0 1205735 0 0 138125.9 0 0 255915.5 0 0 0 0 0 0 0 0 0 0 0 0 1746943.6 2002204.6 1140333.1 1507386.2 2060496.9 1666256.4 0 0 0 0 0 0 0 130497.1 0 0 0 0 0 0 0 0 193316.5 0 0 0 1710083.1 1854341.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110498.3 0 0 0 0 0 2126784.9 1445484.4 1653904.3 1543309.6 2153941.1 2088702 0 0 0 0 0 0 0 0 0 0 0 362342 0 403527.3 751443 297780.5 0 0 695796.1 0 2174156.8 220048.2 0 0 0 418305.5 0 0 246004.6 0 0 0 195026.7 0 0 0 0 0 0 0 0 0 0 2708653.8 2049266.6 1250999.4 1468638.4 2682664.1 1634288.9 0 921719.6 0 0 0 0 0 0 0 300851.6 287061.1 0 624142.4 0 0 0 480613.9 0 0 0 0 2608775.3 1312866 468577.6 0 0 0 0 0 0 0 242795.5 0 0 0 0 0 0 0 391969.3 0 241033.2 0 400705.2 2357192.6 1931744.5 1532456.3 1624492.9 2625573.4 1480435.7 0 0 0 0 0 0 426246 0 0 0 0 0 0 0 0 0 0 0 242973.9 0 2638098.3 1637263.3 0 0 603726.3 0 0 520536.8 0 362856.1 0 0 0 213030.7 0 0 447648.8 208694.4 465207.2 0 0 1486482.5 1690020.8 1816827.5 0 605.3296_182.3 C20007 Caribenolide I M-H2O-H Unique NA 605.3296 182.3 4 605.3614_210.2 6840354.4 4906394.8 8098200.7 6368633.9 4016245 5270972.5 7637354.3 11696628.5 5808359.4 4587258.8 4407778.9 4292632.5 5105973.2 6817218.1 4913663.4 4370710.4 3776466.6 5565963.5 10255633.6 8141084.4 3424648.7 5667821.7 6324937.5 6396178.7 5965079.1 8807633.9 9123307.8 7446841.6 5778875.3 5748806.8 5581005.8 10909822.2 4303987.5 3233116 9906881.3 4098545.9 6090260.5 5648307.8 7266852.6 5010965.9 3477572.1 4681630.8 3421344 5772530.4 1087804.4 3504462.4 5211887.5 5498102.6 6215516.4 5769964.1 5102698.1 6584178 5970566.7 5343796.9 7423716.8 7703316.6 4607391.8 5597279.2 3448003.8 3613631.3 9704529.4 6283311.6 5051848.5 9032321 8993831.3 3918453 5313803.1 4243841.6 3200150.5 3302945.9 4699854.4 4657855 2350713.4 4277758.6 6527461.4 6272195.1 4045558.6 3049468.1 8851713.8 3692543.9 6035730.7 3748048.4 3918100.6 4147741.8 7396398.2 5939197.7 9682697.5 5944409.6 6225729.2 2859082.2 9296509.2 10664563.6 9210254.8 3846501.7 4746614 10702875.4 5915907.3 6429610.9 5150857.9 6934224.4 5080041.2 4291613.9 5002630.8 3463521.9 5073136.3 5132263.3 2721501.6 7325993 6498090.4 5135855 5842933.3 10639346.8 4711660.6 7528665.5 4279065 6137754.9 6147687.9 5896894 7574788.7 4646233.5 6124614.6 6074179 9492753.5 6958347.4 2824219.8 8206303.9 10857017 8991968.6 5049550.4 7390645.1 4567541.6 3585538.6 8614019 12926516.6 5445718.1 3968652.5 2386098.4 0 3958340.3 6348026.8 6075903.7 8674649.6 4678125.9 6798582 5087561 5169930.8 6290079.9 6137933.9 3530588.8 6295711.5 7706740 7574853.7 3054320.3 6112391.6 4591303.1 7004755.5 7924515.3 4627392.3 4422182.2 7729550.4 5831672.8 6048460 5636486.9 4720906.4 10200278.8 13333800 2838095.6 7608888.3 6728060.5 7032412.5 3805811.5 4077192.6 7038443.4 7283022.5 6275047.9 6521944.8 4242409.7 8369018.8 4167136.2 7232347.7 3319438.9 4887732.2 5283295.2 5014473.3 3366398.6 3893595.2 10961276.8 3018961 3010510.8 5308716.3 3915840.3 3846385.1 4243915.3 3954923.2 7902869.7 5763408.1 7654709.4 8020563.7 5469776.1 4921520.3 6298547.6 6439235.3 5701160.6 5300572.2 6229309 5816249.3 4629693 3846555.7 5771541.6 3230919.9 4370907.8 5152549.7 6927299.8 6412664.1 4953507.8 2600527.6 6248654.8 3704147.2 4262578 6167633.5 5636173.3 3493343.7 7802526.7 7494360 4885155.8 13259819.7 3765017.3 6464789.8 4212757.8 6308371.3 4317255.3 7097965.5 4938032.3 4134172.8 0 2688145 6438677.2 14377406.9 5027315 4133618.8 7882479.2 7041824.7 6616365.3 7369138.3 6346931.2 7501946.9 7873198 605.3614_210.2 - - - - - 605.3614 210.2 4 605.4062_212.9 7763925.9 3255814.1 4704165.3 4384507.7 1093036.4 3763950.8 4177711.1 3314824.5 7136414.4 460316.7 4118396 6247015.8 4010939.6 8712161 4010832.8 913443.4 1672714 858097.8 1349334.7 3832927.4 2635156.4 5398039.9 4582655.6 2958749.2 3058274.1 5313812.4 4689222.7 1026241.3 6123363.1 4600828.6 1340975.2 3904116.4 1006268.4 2347036.5 11200576.4 1100564 2627056 2087058 2929945.8 3119685 5744452.5 7032279 3863087.3 2855470.8 2451142.4 3694900 0 2772105.6 3216777 3084257.8 3303784.3 2807861.6 4345742.7 4080588.4 4440984 11223736.2 2179278.4 2618335.1 7572270.7 5401721.2 2733340.7 1954962.8 9410073.7 3972871 509904.4 2386481.8 2631944.3 1521717.3 6242584.4 1254816.5 1375409.6 1817619.5 3111982.1 3436151 4870774.1 4738026.4 1283571.4 3144626.3 3530804.8 3316627.1 3491136.6 3775774.3 0 5807531.4 3679965.5 3437014.7 3139855.2 0 6494091.1 1497783.2 5839165.1 0 2837935.2 3304280.4 4963909.4 3083563.1 2577673.1 3925116.6 3727306.1 3374358.5 3666193 4135227.4 4076244.6 3326423.3 2848251.6 3211035.1 1716407.6 2072240.8 4680798 1735537.3 1721764.1 3820039.5 1629804.4 1729973.1 0 1916305.9 4409503.5 3819350.6 2506323.9 3188382.5 0 3410525.8 1983684.8 4436512.9 5502768 11613228.7 0 2491346 1717736.8 1941863 8005366 2769847.9 2936971.3 3816271.1 6983551.6 2905903.6 1874095.5 0 4042898.9 7743622.5 2433284 0 1707325 2566319.4 3426264.4 9201920.8 3893231.3 3710088.4 2320332 2632317.2 3285117.8 3488418.7 2548660.5 2308057.8 3912038.7 4312129 1181813.7 3459189.4 2717384.6 9313999.1 2204835.5 4241033.6 4153434.4 2783007.2 2846660.3 7602544.3 2472597.1 11300621.2 2072950.8 1236741.9 3584350.9 3051990.1 0 4770180.6 4472445.7 1502472.9 3578770.9 9063911.4 2827395.6 1549885.1 3940652.8 4920657.9 8210597.3 1825087.8 3146217.7 1421457.2 2376343.3 3543227.8 2033422 3752721.4 4548842.6 1664452.3 4159976.9 3176792.7 1809950.5 1708618.1 5304775.6 5053833.1 2874512.1 2769833.3 4357248 4329789.7 2400161.3 7087799.6 3021591.8 2040792.1 2100783.1 4297404.8 4443527.9 489589.5 7810859.6 8754757 7842727.9 3263229.6 2934087.2 2980214.1 4958394 521420.8 3529209 2382981 2555977.8 2044986.8 3879986.8 3652295.7 5981466.6 2291076.5 1153995.2 2727648.1 2968024.3 4906311.1 484339.4 7303232.2 4624872.8 3326493.8 0 2916395.9 9092733.7 5020371.7 839202.6 4413818.9 1195472 2771964.6 1992133.8 4077895.9 3820932.9 3033524.9 2758913.2 605.4062_212.9 C08553 PM-Toxin 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7907009.7 606.7424_23.6 - - - - - 606.7424 23.6 4 606.787_22.6 0 0 0 0 0 0 0 0 0 0 0 0 0 6466067 0 0 0 8946305.6 0 4066049.2 0 0 6013693.7 0 6382092 0 0 0 0 0 5374355.3 0 0 0 3314142 6811036.3 6806628.1 0 0 0 0 0 0 6455815.4 0 0 3442124.6 0 0 0 797500.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5755991.9 0 0 0 0 6363756.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4111860.7 3747835.6 0 4801238.2 0 0 0 0 0 0 0 0 0 0 0 0 0 4541299.9 0 0 5069484.7 0 0 0 0 0 0 0 7945330.5 0 1283828 7284128.5 0 0 7550383.6 0 0 0 0 4943449.5 0 6070405.7 0 6390982.7 0 5126313.4 8609173.1 5034776.3 6864978.2 1209362 7995228.4 5927387.8 0 0 0 0 0 0 0 0 0 0 0 1865773.7 0 0 0 0 0 0 0 0 0 7361960.8 0 6241658 0 0 5993957 8129961.7 3300063 0 5211147.2 0 4119911.3 0 0 0 7458640.8 0 5078322.5 8949159.9 4627491.1 4605431 0 6024221.7 0 4745518.9 0 0 9847180.7 5280704 0 0 2416215 8769344.1 0 4090196.9 0 0 0 0 0 0 0 0 0 0 0 0 4960613 0 4640999.4 7902799.6 0 5729288 0 0 5176658.6 6781094.3 0 0 0 0 0 0 0 0 3757104.1 7806786.9 0 7781640 8704554.2 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97943 0 95715.6 152106.7 0 41196.8 74161.5 65307.1 76405.5 57299.3 53387.8 68106.3 0 0 77375.4 0 83866.1 73506.8 0 0 75114.3 0 76322.8 59435.9 91317.3 67436.3 84313.9 0 86615.6 66514.9 86709.4 62027.5 87124.9 55149.2 53912 86739.1 85194.9 74669.8 0 68017.5 0 0 79215.8 0 619520.2 50376.7 0 0 0 77018.8 0 0 0 0 0 65599.6 0 0 85731 82390.1 142345.2 45327 0 0 0 0 138100.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48721.7 0 0 0 0 0 0 0 0 0 0 0 39509.2 0 0 0 0 0 0 0 0 0 0 0 0 606.9673_165.4 - - - - - 606.9673 165.4 4 607.0565_40 0 0 0 0 158058.5 0 0 0 196626.2 161830.9 216020.6 271181.9 192327.7 203243.8 222593.1 141314.7 158769.7 196341.2 196467.5 187958.9 138308.7 185237.6 129685 182446.4 231104.3 0 0 284391.8 266270.3 221418.1 173989.9 199560.4 0 139931.2 0 1257721 162169.9 0 193145.7 0 0 158859.7 0 170753.7 171501.1 179916.5 203545.4 203997 0 0 0 0 0 0 181219.4 204692.1 92322.1 215392 236086.6 310827.5 363815.2 550210.6 98898 290748.1 708542.1 113238.1 414364.3 107287.1 246166.3 50244 253315.5 195556.1 262766.1 48535.5 0 0 71680.4 291912.4 26393 128163.7 469164.9 355802.3 0 0 51453.4 344143.3 64341.9 81434.1 284272.8 0 343144.4 248331.1 70021.8 274412.7 14016.8 43421.1 46480.4 593183 0 0 0 0 0 173378.2 426691.8 574327.4 110363.9 187610.2 55962.9 350775.4 77355.7 432902.7 89473.3 122001.1 652144.8 0 255326.3 76513.1 68532.8 53645.8 60220.9 182453 78531.7 0 387353 0 0 126471 241155.4 214837 375350.5 188908.5 269133.7 404231 774997.2 187134.1 87844.2 0 219646.5 90359.8 220053 79600.1 77894.5 178991.8 320750.7 37913.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221718.3 354714.5 0 0 0 0 0 165055.5 0 56659.1 0 62322.5 637360.7 0 0 0 452992.8 119239.1 383071.1 485712.1 155239.7 0 297795.7 499489.1 0 75681.9 101194.2 13769.2 234179.1 172068 153170.5 135984.8 140394.5 182497.6 135708.7 116790.6 0 0 0 0 0 0 1024985.9 309179.2 219471.3 165263.1 203155 160233.3 236281.8 62460.9 243103.7 374404.8 122739.8 269934.6 0 302380.6 167976.9 347142.6 39324.5 312668.1 262367.6 342691.5 0 0 375825.7 404904.8 374890.2 29867.5 98294.6 180515.1 273585.3 111983.8 205518.5 0 0 82306 91443.7 357827.8 90722.6 41119.7 79533.5 111520.6 329648.5 0 0 0 0 607.0565_40 - - - - - 607.0565 40 4 607.1623_269.1 3253023.5 733225.6 1181817.7 498768.9 2038915.2 1773264.7 1515544 1701449.6 1482155.5 2003221.6 409997.3 1283466.8 1277834.4 1334194.1 639268.1 947740.8 1193284.8 1023750.1 631115.6 422218.4 607350.2 547618.7 985781.8 515427.9 375467.2 1413225.8 1875859.3 1132345.9 1792 0 626313.1 658170.3 421408.9 0 0 699711.7 2585.4 0 0 672316.4 410516.7 0 46190.5 256783.2 271850.6 0 36509.9 55675.6 686565 336793.1 1342263.3 2274208 497914 999879.3 28058.5 290301.9 1346176.6 824702.2 138598.4 878188 0 562558.3 41221.7 377862.9 0 176104.1 0 417019.2 0 0 528999.9 2605347.1 0 0 905348.1 660375.7 0 0 0 0 1534609.8 0 0 361458.3 0 0 0 0 0 1965711.5 0 1758925.3 1250038.4 0 0 0 831119.9 518320.2 375266.8 460624.2 605070.2 587900.1 662880.2 0 0 0 0 0 0 0 0 0 0 0 0 0 1270069.1 0 0 0 453919.3 0 0 646332.5 0 0 0 0 0 277704.2 0 0 0 0 0 0 0 0 0 0 610414 0 2092310.3 243935.1 191905.1 0 1020581.3 746685.6 624093.3 486276.6 817628.4 2105076.5 1486526.1 355086.5 0 111615.2 120449.5 550949 1102122.6 0 304345.9 171424.4 0 0 0 0 1776358.9 0 333086.7 96286.7 0 0 0 249992.3 1393934.4 0 0 0 0 0 984283.6 485234.2 2667802.5 0 425292.7 0 0 361857.2 0 0 801599.9 0 115924.7 0 0 0 797051.5 2008625.6 510553.2 557604.6 1196912.6 1116127.5 0 0 0 0 0 218022.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853145.4 259604.6 0 0 92398.3 0 0 0 0 2366222.2 0 0 0 0 172506.9 0 0 0 0 0 81482.4 410964.4 908987.5 786606.6 1971810.5 607.1623_269.1 C10039;C10382;C17834;C17837 Diosmin;Diosmetin 7-O-rutinoside;Physcion 8-gentiobioside;Physcion diglucoside;Physcion 8-O-beta-D-gentiobioside;Spinosin;Isospinosin M-H;M-H;M-H;M-H Multiple InChIKey=GZSOSUNBTXMUFQ-UHFFFAOYNA-N;InChIKey=LHWONDXFTUKXDH-UHFFFAOYNA-N;NA;NA 607.1623 269.1 3;3;3;3 607.245_53.8 0 0 0 0 109561.7 0 0 0 88097.2 170035.1 0 58682.8 115678.1 78595.1 94488.4 0 59667.2 183492.7 0 73263.8 91645.1 92324.9 0 0 0 0 0 0 76220.4 87594.7 96526 0 82840.6 126130.5 269035.5 0 0 56969.7 0 97518.2 0 202907.7 165233.1 506372.6 105637 0 0 0 0 0 0 0 0 0 0 0 0 41478.3 0 0 0 0 145082.2 0 0 91235.6 0 0 376091.9 58262.8 0 0 0 0 0 0 123648.9 110735.4 165880.4 80743.3 81210.2 0 0 0 222486 71794.7 54244.4 0 0 0 0 0 0 0 0 119343.7 128359.9 0 0 0 0 0 0 104690 144633.1 0 293138.5 115990.3 0 96245.7 227392.4 0 312661.4 0 96782.5 105824.6 24997.2 109438.5 84117.9 38550.3 368745 129377.3 0 0 49969.8 104674.2 0 0 0 11679.3 0 182412.6 120987.3 172556.1 0 36747.6 102330.7 0 0 0 0 172051.4 81479.7 4801.3 62006.7 182125.5 0 0 0 0 0 0 0 109662.2 0 0 0 0 0 84831.9 90723.7 41362.4 0 0 126856.1 68619 81781.5 0 49800.8 0 0 0 127829.1 0 0 314539.4 0 66505.5 137076.3 98077.8 0 0 0 224789.5 0 0 309691.8 0 19829.3 0 0 0 0 80508.3 241443.5 0 0 0 0 0 0 0 119393.1 0 163217 227846.8 0 0 0 0 0 0 0 138373 30314.1 81531.4 125161.6 150651.4 0 0 360051.3 41372.1 0 0 0 0 80445.9 0 0 175887.7 59234.6 0 0 0 0 19594.2 97060.7 0 0 0 0 87106.5 209177.4 0 0 0 0 607.245_53.8 C15485 2-Deoxymugineic acid 2M-H Unique InChIKey=CUZKLRTTYZOCSD-UHFFFAOYNA-N 607.245 53.8 4 607.3052_197.1 2797801.3 1604670.9 1796200.7 1563219.5 1673560.1 1277403.5 1684333.5 2414243.5 1228989.4 1169787.8 1329941.9 1288518.2 1509738.5 1515869.9 1399841.1 1784423.5 1440124.4 2088397.5 1031199.6 1937902.1 1018418 1165205.7 1626099.5 1402532.4 1318208.9 1514097.2 1732787.5 694964.8 1124269.4 1160683.2 1363896.8 2518049.7 1019146.8 866460.1 1348753.5 1005253 1371838.9 1058755.6 1550076.6 1668463.1 986142.2 1335909.3 1251085.9 1627349.3 1089163.9 1258701.6 1728207 1371880.2 1426212.8 1252576.6 1713690.6 1971694 1864334.2 1793171 1698122.9 2001884.8 1610421.8 1705968.6 1071409.8 969477.5 2267882.5 1733663.4 1740455.8 1527431.4 2096564.8 1459230 1639896.6 1035543.3 1018623.7 1016500.9 1506567.1 1673820.9 760324.7 1071081.9 1775439.9 1758405.2 1547966.7 833406.3 2004804.5 1236218.1 1213629.4 975649.6 911187.9 1137828.8 1198970.4 1434053.2 1047029.2 844427.9 1107757.4 893783.3 1702176.6 1175114.8 1429107.9 928119.9 1140086.4 1759134.1 1814273 1557643.1 1555615.3 1870330.8 1785848 1492139.6 1513057 1252071.9 2096662.8 2066458.8 1685472.7 1678137.2 1985615.3 2121695.9 1227515.2 1223804.9 1236740.6 900865.9 1244730.9 1057304.7 1466558.9 1071711.6 1740130.9 771116 1559045 1374270.4 1672964.2 1437700.3 1077343.9 2379301 1311628.3 1394616.2 1175016.4 1770213.5 1076661.9 1498869.7 1485403.9 1278368.2 838982.9 1458776.2 1442899.8 482732.1 756789.1 2157100.4 1297163.7 1083275.2 1474448.1 1244183.7 1432848.7 2061819 1539335.1 1548195.5 1510825.4 1877260.3 1775557.4 1512007 1292024.6 1087121.7 1763878.3 920815.2 1682915.7 1480178.7 1256787.6 2258575.7 1641847.9 1510816.5 1971727.7 1257523.1 1631591.3 2140415.4 1007638 1240763 976617 1408120.1 1157964.4 723167.6 1341057.1 1671313.9 1562390.3 1093423.3 1918898 2235245.6 1355535.3 1208643.1 1080061.1 1281009.8 1363271.1 839238.4 1420861.2 898008.9 1745138.7 819836.8 1272053.6 920049.8 1337514.1 685545.5 1579457.7 1809089.8 1467634.3 1171886.6 1966769.2 1787591.1 1745262.5 1910948.9 1666244.2 1412441.5 1312864.6 1086216.6 1169581.6 1268871.4 1288102.9 1458859.4 1255707.7 1026533 848100.7 874637.1 1475390 1886440 1953724.3 1234490.5 1157285.1 1287324.1 1330777.1 1183132 1662863.6 1404555.8 1622791.6 1607819.5 942674.8 2462198.8 1285050.8 1773965.4 1038623.9 955202.6 1133194 949125.2 1336368.9 1010538.3 1223824.1 1306493.8 1442920.4 2514881.4 1104773.8 1159093.7 1752025.9 1841596.9 1611971.3 1226822.7 1490619 1690572.7 2380196.2 607.3052_197.1 C11308 Chymostatin M_[-0] Unique NA 607.3052 197.1 2 607.3455_180.1 0 346815.9 488768 935116.6 8608.6 0 0 0 0 0 328827.7 13985.6 0 0 0 0 0 0 746050.4 0 0 0 0 435165.6 0 507019.4 484311.3 1087092.6 0 343395.8 0 0 58433.9 0 96351.4 68923.4 0 0 0 0 0 0 664027.8 0 0 24622.2 0 0 426034.4 318394.9 464414.1 234026.7 629016.8 589916.5 0 0 0 0 0 0 0 57617.7 0 0 0 0 0 0 0 0 93420.8 0 0 0 604647.4 699343.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568988.5 505815.4 602143.6 536520.7 637155.5 494946.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219121.7 0 0 0 0 0 362419.9 0 0 0 0 0 0 0 0 0 0 135118.6 0 0 0 45196.4 0 604403.1 0 0 0 0 0 523933.6 699567.1 345877.9 404539.7 389557.5 305223.8 0 0 0 0 0 0 0 0 75536.3 0 0 0 0 61539.5 0 0 0 0 133538.5 0 0 507047.9 409083.1 0 1272112.9 0 0 0 0 62217.4 0 0 0 0 0 0 0 0 0 0 0 178049.9 0 0 529775.7 559326.9 457923.8 259188.4 325155.6 392131.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383646.7 0 0 0 39976.4 0 0 0 1087519.1 0 0 0 0 0 0 0 130895.7 0 0 0 0 581402.9 206645.8 460907.2 0 607.3455_180.1 - - - - - 607.3455 180.1 4 607.3479_95.6 0 0 0 70704.7 32120.5 0 0 0 0 0 145577.3 360467 43221.9 89133.1 64242.4 0 0 0 0 0 0 0 0 0 0 30798.1 0 0 0 152128 0 0 0 0 157412.2 0 0 0 0 54653 0 396083.2 33537.2 0 0 58193.2 0 0 62846.2 52902.6 9050 54763.1 21018.7 18110 0 177938.7 0 0 0 178816 0 0 0 0 0 0 127844.1 0 0 93458.6 0 102407.2 0 51093.6 18568.7 45506.1 197870.1 0 0 0 0 0 0 0 0 0 0 0 80857.7 0 0 0 0 0 0 0 0 0 32173 0 0 0 0 0 0 0 141350.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130480 0 0 0 0 0 0 179276.9 0 0 0 0 0 0 0 0 0 0 103361.7 0 0 0 0 33777.1 0 0 0 0 0 0 0 0 0 0 0 0 0 179868.9 0 0 0 0 265080.5 0 43801.2 0 0 0 0 123236.2 0 0 0 0 0 337138.2 0 0 99390 10501 0 0 38384.7 0 0 287972.1 0 0 0 0 0 0 0 87472.3 0 3703.7 6735.2 0 147931.8 0 0 0 0 0 0 0 0 0 0 0 0 0 93924.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90604.7 0 0 0 0 0 0 0 0 0 0 0 607.3479_95.6 - - - - - 607.3479 95.6 4 607.3666_260.4 56544.7 0 0 47864.2 0 50572.4 44156.3 581557.8 49116.2 0 0 0 0 41994.6 0 66795.3 37603.8 142537.6 0 395913.8 461872.1 150425.4 62305.4 0 317520.4 107436.1 230802.6 0 32127.4 483090.2 452544.3 195379.7 160415.8 469439.5 0 0 0 0 47232.9 0 0 0 0 0 1891641.7 251465.1 0 0 109137.1 224741.9 299042.1 402513.9 416097.7 0 0 0 0 0 85682.6 0 225240.1 0 199342.1 0 0 0 0 125742.7 0 0 0 0 0 0 455546.8 350031 0 0 0 0 250680.2 167048.2 0 0 217430 370788.1 81731.8 10553.2 0 0 41293.2 346609.9 124623.7 155764.7 0 255462.1 1846026.9 330068.1 383875.1 274806.4 284485.8 630128.2 677260.9 0 0 0 80213.2 120931.5 0 235297.7 0 0 0 0 0 218173.3 0 18053.8 42587.4 62423.9 493936.9 0 0 785848.4 184045.3 505504.1 0 0 0 211469.2 0 168636.8 294434 0 0 0 0 0 0 0 0 0 0 0 0 145689.4 827662 728723.9 656043 0 0 699325.2 29421.8 0 0 50552.3 0 0 0 0 89898.8 0 0 0 0 0 0 0 0 0 0 0 0 71908.4 0 0 0 0 0 0 0 0 493048.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607.3666_260.4 C08957;C13709 Ilexolide A;CPX;8-Cyclopentyl-13-dipropylxanthine M+Na-2H;2M-H Multiple NA;NA 607.3666 260.4 4;4 607.3716_263.4 1770986.5 1311398.3 1522198.6 1514681.1 903320.8 720046.8 1143192.7 974922.9 1040875.7 249426.7 210126.7 939732.2 836534.7 1038372.4 697627.8 983414.1 861334 524669.4 1589862.3 1431064.7 64556.4 957099 1047560 727142.1 1330525.2 2203785.4 1857189.5 539972.6 946234 130923.1 532415.7 1243227.3 530912.3 523614.9 1710202.5 563830.1 513453.5 910922.1 1044475.4 0 0 22980.4 0 0 0 0 0 0 0 0 0 168102.7 725251.1 155707.4 0 420616.2 0 0 326100 0 251111.9 73954.4 766857.9 329066.1 699219.3 1278517.5 491082.1 497775.9 0 797408.2 0 0 0 0 984926 1215604.8 940753.5 283827.2 1779582.6 0 901449.9 769037.3 511210.1 0 365489 1067634.7 461498.9 420071.6 1016930 696484 960615.5 0 60748.5 818431.1 0 1004206.4 0 1164537.3 953953.2 968839 1101081.7 1258712.4 1668793.8 189377 441809.7 272858.8 100402.4 585847.6 0 440725.4 0 669527.2 0 559126.3 0 500238 2073179.5 299828.6 312030.4 230529.7 720789 0 1695466.1 1501873.2 156489.2 865185.5 784548.1 640637.6 0 270482 328169.9 483517.7 503142.9 324036.4 417730.3 382848.8 470497 0 261692.9 798171.5 0 511139.2 998194.5 647043.8 395548.4 697652.5 688135.8 1139403.4 583088 1281090.3 0 1303846.4 276569 500368.8 391715.1 342300.3 0 0 0 461141.3 506147 1010202.6 0 0 1232592.3 669978 0 0 0 0 0 0 0 573462.7 740532.2 0 0 0 435425.5 0 0 0 0 0 0 294444 0 0 0 0 0 0 0 0 0 0 0 533131.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515809 0 0 0 0 0 0 607.3716_263.4 C13709 CPX;8-Cyclopentyl-13-dipropylxanthine 2M-H Unique NA 607.3716 263.4 4 607.3816_217.4 6987327 5494063.6 6058194.6 5178678.7 2580820.6 4068603.8 4231662.1 4166020.5 5147445 1492499.6 2470859.5 3944938.4 4539770.2 3418361.2 3416776.2 3677783.7 3139680.7 2127544.5 4775747 5672404.4 1037743 3870719.3 4155199.5 2987667.3 4199872.6 5122963.2 5535675.9 2780926.9 4466723.4 1933152.9 2325484.8 4520863.1 2702061.5 2396617.4 5369755.1 3282535.7 1811363.9 4084070.8 3742398.3 1516829.7 2311891.8 600628.5 236043 1904725 619489.8 1792569.4 331977.1 1688866.4 1133278.8 677131.8 1147974.3 3757832.1 3546277.7 3405643.3 2122975.7 4586456.9 1538731.3 1189498 4826664.3 970097.7 6074086.4 2476909.7 6624847.7 1652271.4 5676473.3 3186040.2 2997181.6 1551878.1 4155703 702608.3 2058448.8 1161765.7 1836409.5 2123270.3 2589036.8 4105963.3 2453543.7 1741543.4 3697235.9 2877263.5 4561231.8 2034756.9 511547 2342775.8 2804442.4 5052279.9 2485166 2963482.2 1981081.5 1273506.3 7434764.2 1406631.6 3989284.1 2645720.8 2282504.9 2700791.4 1038894.8 983524.7 1219838.3 622412.1 4892182.6 1978253.8 2640176.2 3400768 1334989.5 2618585.6 3098507.3 0 3515792.5 3006915.4 1454119.7 3258844.1 1694819.5 1101737 0 138299 3508545.5 2083040.9 1259694.2 2574108.8 392505.9 1846194.1 1941946.7 3082207.1 1698911.8 6684070.7 2707524.8 3847090.1 791547.1 1469358.2 2593992.5 4604224.2 3624220 4805200.8 2104559.2 2836993 3753297.4 0 1886748.7 7416548.9 2447843.2 947978.5 2486386.7 3991302.7 4549826.6 3966749.6 1805984.9 691790.7 2137059 3531131.9 5747376.3 5100661.7 4469839.6 2152734.4 3005818.9 1846048 1741567.9 2091989.6 862863.3 4645898.3 1446572.5 3488014.5 2111664.6 3462823 1536062.5 4366926.3 3298199.5 1758485.7 2333342.9 1043723.6 3225451.2 1037326.3 2011722.4 2145758.1 5680765.2 938398.4 0 2931620 2378462.3 3584520.4 0 1285246.6 2652886.3 2917023.7 1376200.7 1215500.2 1582298.6 0 1351578 5045190.6 2222705.6 1608519.4 5321271.1 966243.7 0 2791155 5219332.6 5837599.8 2146189.8 3921166.1 3243107.9 2438372.1 1370654.1 3955698.9 1708263.6 1284865.8 1677953.9 2996894.5 4342852.7 306138.9 2688433.2 2161652.8 2729308.7 4777254.7 3418227.6 3063168.7 2225311.1 782551.7 0 2292411.2 4126345.2 3656834.3 1388595.3 2617046.6 6520382.1 380988.5 1384536.2 3566919.6 2068471.5 824025.9 0 0 0 2327192.5 0 3423050.9 2009505.5 4478152.3 0 3361305 2865089.8 3978570.3 1581542 2492701.5 3514857.6 3754379.2 4565438.4 607.3816_217.4 C13847 CP 339818 2M-H Unique NA 607.3816 217.4 4 607.3835_75.1 193605.8 784968.8 1887374.8 2018628.3 0 0 2069161.9 194596 454917.4 0 0 0 1191863.6 195671 1340758.7 2026025.3 201068.6 0 255193.3 0 314692 0 2629449 195060.8 196963.9 2913561.5 3386201.2 357189.3 196183.2 194886.7 196429 1106115.8 259808.3 0 0 0 765661.8 0 3432521.7 2959325.9 259062.3 194990.9 2038467.2 1818153.9 0 193262.3 197850.6 267881.7 3409778.1 3458374.4 2084550.6 1792510.7 2962984 3042677.7 2639666.4 20663.5 0 0 0 1129823.8 23003.2 1497678.9 36770.8 21070.7 20573.6 21270.4 20561.7 218868.8 22133.8 0 2501652.6 1514306.3 0 947832 3839260.2 3986294.6 0 22834.2 1097971.1 1192806.4 31725.5 0 892246.3 1056254.3 227887 20478.4 3056964.4 1934932.4 1178635.7 0 1304235.5 1073294.3 21919.6 103690.6 26830.5 1132518.1 991566.9 3089152.3 2967651.6 1757016.5 1113712.7 2908054.9 2811579 569825.8 0 1052024.1 0 0 32373.3 0 145242.7 770332.7 0 1322842.7 0 1029849.2 0 0 0 663046.9 32510.6 0 0 3211488.3 0 0 0 0 33369.5 0 0 0 0 0 800522.2 0 43945.7 0 32520.9 0 712448.5 0 0 0 681807.6 0 3922555.5 4026061 1311908.6 1229301.1 3110510.4 1960273.5 0 0 0 0 0 0 584387.6 0 0 1598234.1 281028.5 158323.1 0 0 317841.2 0 0 0 0 227464 0 3199986.2 2166309.4 937857.5 0 481430.2 0 345749.8 0 276267 949357.8 0 0 0 943240 0 509714.3 156897.8 261160 158139.3 0 949513.1 0 1300181.4 4937474.2 4265627.1 1157234 861292.9 2973115.7 2885723.7 0 208086.6 0 0 0 0 0 0 611623.5 0 0 0 624496 0 0 672557 0 0 0 0 2977316 2838558.1 0 0 1917226.8 0 0 0 0 0 0 0 0 0 0 428181.1 0 0 0 0 0 2816795.9 3263517 662651.8 0 607.3835_75.1 C13847 CP 339818 2M-H Unique NA 607.3835 75.1 4 607.4127_213.8 1055592.9 0 516045.7 819644.9 0 597394.5 907797.4 22470.7 525357.9 0 0 732142.5 0 423561.8 241683.3 107056 114072.9 0 0 0 0 261819 0 0 0 399438.9 2275534.7 0 361815.1 0 0 0 0 388730.2 1076846.6 419413.9 0 0 0 0 0 434851.3 950534.1 0 0 119369.9 0 0 0 0 0 440961.3 178237 0 0 508659.3 0 0 356296.2 0 0 0 466638.2 0 0 0 0 492046.5 712240.8 0 0 0 0 0 0 0 0 0 0 0 0 278169.6 0 0 0 0 0 0 355020.6 0 0 0 0 0 2066839.1 0 0 0 111429.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107128.7 2286294.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810546 0 0 246090.4 282094.8 966836.3 770427.5 0 861237 706945 0 0 0 225160.7 0 0 0 930677.6 0 1328423.6 105554.1 326646.2 2096852.4 140225.9 0 305045.1 0 458367.9 402070.4 2202582.8 0 0 0 233217.4 0 494884.7 0 0 166133.8 0 0 404006.9 0 0 0 355032.8 0 0 0 217681.5 404110.9 0 0 386841.8 0 0 179349.9 0 453115.5 0 96262.6 0 0 0 1507031.1 666670.4 0 0 263722 111174.7 0 0 127296.1 61056.3 0 0 0 0 0 427255.7 0 0 0 0 0 0 642284.2 0 0 75293.1 1582468.6 665837.3 0 0 0 0 509882.5 1351995.8 0 1778072 0 0 0 0 271164.4 0 0 0 0 0 0 0 313134.8 0 0 607.4127_213.8 C17984 Istamycin AP 2M-H Unique NA 607.4127 213.8 4 607.4722_236.1 6020143.2 47710144.3 46079483 45300128.7 4296591.6 11247648.4 0 4845239.6 4118077.2 21110132.9 11536293.9 3325344.5 2261124.4 1216953.7 2355203.4 6296912.3 5583409.2 6109043.9 11227708 6666728.8 10619949 2212017.8 0 9173618.9 5246928.6 39281052.1 37123150 6304772.4 1875032.4 11244385.1 9237394.1 4975591.2 10419058.5 2581580.5 9062264.8 3597147.4 23869646.5 2911591 1073793 7764718 0 7773100.2 18214213.9 7129073 9545048.3 6655517.6 12912710.4 1560143.3 38662079.3 37672204.1 56508217.8 51095597.4 45785801.1 45732120.9 8861154.3 3446719 9450050.5 8937419 2899468.4 5078330.6 6258122.4 8107127.2 3795710.9 6037074 5200260 17203859 4129421 4239857.3 4938267.8 6519102.8 6012832.6 7490618.8 4105900.5 9350311 44272797.9 45092348.5 1829056.5 4067404.4 7096571.9 10640819.7 5425912.9 5052289.3 9207027.6 3323369.1 3087682.2 3358607.7 4604147.2 3506842.5 5872701.6 3597139.1 3286644.2 4572552.1 3890027.5 3850448 5112999.4 6266232.3 21804657.4 35941296.9 36354641.9 46543712.3 44420988.5 43245052.6 41020834.7 1685705 14663317.6 2024368.5 7058904.3 7381028.3 5145461.2 18198262.8 2270205.4 3007285.2 8368861.3 1804232.2 15843010 1618398 27926943.6 9007917.8 9903608.7 4574474.4 423142.5 20010614.6 3284395.6 43388564.7 10043849.8 0 5428987.7 1718549.6 3637464.7 5483757.6 615236.1 16774446.6 13331716.5 6424616.7 1949324.4 4065594.6 3692753.9 0 2984777.4 2637134.2 6062007.5 6769695.2 585367.7 646522.2 14440844.6 4005770.9 47820808 47320007.4 36155858.8 41458546.9 33868072.8 34952511.1 2003964.2 3893934.6 13372095 2291870.4 2307957.1 3160659.5 2151476.5 6176381.4 3324984.6 3504565.6 3030496.7 9220474.2 15585366.5 30179467.9 7015174.7 10632905.6 6000376.1 1922307.1 3352792.2 3432422.2 2160031.1 36981054 37047781.5 5410883.7 6910594.1 2726421.4 20515302.4 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426006.7 799220.5 0 0 480069.6 0 0 466196.1 0 0 0 1187267.9 1866524.6 0 0 0 0 0 0 0 736260.8 0 0 284271.6 0 0 0 548132.4 602223.5 403420.4 525172.5 564610.3 0 0 0 0 995394.1 1562346.6 970364.4 991352.2 2114093.3 0 0 0 0 0 0 0 0 0 0 0 0 0 194962.3 0 0 60088.6 0 0 606374.4 1239819.2 0 307965.3 0 95792.5 0 0 0 454407.7 0 0 0 1577136.9 504352 0 62428 0 0 977240.5 0 1434670.2 1632242.3 2208644.2 0 610.8154_25.1 - - - - - 610.8154 25.1 4 611.0366_201.2 423950.2 322989.5 108754.1 71855.5 354783 512521.5 544459.8 389642.7 492861.9 377525.8 488143.9 520967 583641.2 602734.6 439197.5 358673.8 438028.3 745946.3 537833 618084.2 502323.2 385246.2 315602.1 463442.5 407122.5 47597.3 97999 307211.4 482559.7 600542.7 510585.6 541516.2 238407 322581.2 742318.2 386818.2 383213.4 575933 335339.6 499963.2 366983.2 292384.8 446918.4 369443 313262 414935.2 442941.2 278398.1 214860.9 108261 371386.6 250984.1 174711.1 251217.5 346595 441124.7 507216.4 547500.5 503233.1 413974.9 501515.6 423679.3 589963.5 241229.6 829386.8 684706.3 425892.3 811993.8 519987.4 578050.2 567735.4 564978.5 374174.9 515539.9 166898.4 188897.2 314722.4 199309.8 359387.5 399080.1 465794.4 376807.4 491742.2 483350.2 323462.5 430952.2 521949.7 404702.1 251982.6 246548 369884.8 356494.4 308913.7 418265.5 357799.1 391228.2 316229.8 148980.4 102046.5 0 323975.1 86023.2 142615.2 355340.4 151369.8 410757.5 526592.2 598980 390786.7 594663.3 642420.2 324900.1 467279.2 535806.2 409821.8 349277.1 199450.3 332325.7 489039.4 401658.6 656429.1 693823.6 466733.2 214820 433170.1 487536.7 516595.1 433307.2 315372.7 443407.4 458428.2 392753.4 431929 561325.9 385743.6 444118.9 401795.1 128668.2 284150.9 289704.8 290842.8 512364.6 436306.3 427766.4 778334.2 356603.3 125587.5 178925.8 273792.5 507578.4 106137.6 178691.2 479207.7 619407.2 622828.3 502686.9 279381.9 153041.8 521739.9 463970.4 387198 380376.3 536948.8 422948.6 485435.2 1055373.6 571584.2 440001.3 368249.2 264057.8 390455.9 403669 439839.4 136199.4 359975.5 325661.9 332194.8 332568.7 412962.9 324333.8 224624.1 305572.8 245062.4 392429.5 360472.1 285405.3 442693 417443.4 472167.8 320619.4 333494.6 357548.4 290803.7 384954.4 394034.2 395828.8 524838.1 543749 312229.7 377289.1 95003.6 82754.9 456527.6 398785.8 418250.1 570549 344098.1 439704.9 538284.8 449545.5 299650.2 302566.8 302531.8 366379.1 426075.6 385404.2 428571.4 437265.7 502154.4 354703.3 933097.2 497003.6 0 0 286139.3 313732.1 315314.5 335035.3 271090.6 392300.9 500344.7 518904.5 391992.2 438224.3 0 444618.8 318645.4 425472.2 250651.8 321162.9 416684.9 449292.8 424559.4 0 0 0 283173.1 611.0366_201.2 - - - - - 611.0366 201.2 4 611.3804_68 1528413.8 290953.5 0 0 3802280 3849023.9 1151934.2 636242.8 2231681.1 3165185.8 1900476.8 2794107.7 1620161.5 1040365.5 1802567.9 2212518.4 4060218.6 4625716.5 4043302.1 615724.2 1226208.9 1857315.6 723095.5 2964695.3 794052.6 167411.4 0 3621165.4 1984526.1 1612451.3 4482428.3 810763.1 1259671.8 1401217 1175724.9 1277432 2739393.5 1074597.8 0 2262335.8 1660397.5 2872598.3 1605719.6 491862.6 3180346.6 4156958.7 1979835.8 0 0 40989.6 740023.8 1555454.8 328809.4 492359.3 1735659.3 4411719.5 0 0 1781388.8 2345924.7 1789561.9 3139855.7 3314408.4 3095663 1962690.2 3306855.3 3934543.2 2433874.9 2334993.6 3373627.3 2460457.6 0 0 0 916171.9 455250.8 373673 0 2411121.7 1929097.6 2487138.6 2199359.4 1213881.9 468608 1045405.6 3596458.1 904427.9 1210226.3 2314408.2 2882649.3 3774535.5 2331203.2 3232236 0 425222.9 2483716.2 2612412 334501.1 238054.6 1270664.6 809013 658909.1 487116.6 1130252.6 0 84786.8 3296364.8 1864833 1724628 2388520.4 1631290.5 3353361.1 1703320.2 3065784.4 1238410.3 0 1032280.7 1225913.5 2097388.7 68180.1 5614304.3 1350291.9 2910759.1 154067.2 1491331.3 535479.2 3127729.1 2533764.3 781860.3 1710866 0 2323046.5 2042002.8 4148335.9 0 2532681.2 3408294.7 0 311338.4 1959889.9 1976142.5 388278.8 4994287.7 1326384.1 2780382.9 1791273.1 1318644.2 1149233.4 2118670.6 1376449.5 1130703.5 789276.2 6638064.7 1531761.4 922059.1 998571.2 809052.6 2515992.5 2110828.7 1052663.6 1287075.4 636716.5 1701130.3 749406.2 2181940.1 2335794.5 645108.5 699169.6 633245.2 1036593.9 890908.9 1756854 1301196.6 1089269.9 896741.6 2033738.3 1915153.7 1719912.9 1306483.2 837223.9 0 1454149.6 1040160.3 1125750 3293021.4 2323905.3 2449753.6 1934382.7 1791484 774799.5 642822.8 2247285.9 8296201.5 3572887.9 2086872.2 1174368.2 1580943.7 1225031.5 1116207.5 2050265 1101167.3 640968.5 4633286.6 1212793.6 1138972.8 5764966 1806652 2666392.8 2391245 316748.8 2575721.5 2750468.9 3065718.8 209385.7 3066267.2 1331154.2 2721454.1 3230041.1 392.9 814156.9 1894470 1142982.3 548868.8 773658.3 996176 1811157.4 39273.5 3272409.5 3351072.7 9259.5 2952733.8 0 442710.7 2846698.2 0 537304.1 3064033.2 2086023.4 542951.3 2233653 653046.6 677902.8 1724803 618505.2 252065.8 1626666.2 2544190.8 611.3804_68 C13949 9-Chloro-10-hydroxyhexadecanoic acid;9-Chloro-10-hydroxypalmitic acid;9-Chloro-10-hydroxypalmitate 2M-H Unique NA 611.3804 68 4 611.5122_244.4 0 0 0 0 851040.9 0 240642.9 0 0 0 0 0 0 0 1243231.4 0 0 0 0 3289964.4 5045124.9 3635260.6 0 0 0 0 0 0 2987775.3 0 3291839.6 1626944.8 4682842.6 5891175.8 0 2687849.4 0 0 0 0 0 0 0 3564534 0 1781040.7 0 1612475.4 0 1623914.5 0 687021.5 0 0 1798235.4 0 4450099.3 5695674.1 1904211.4 1890287.6 1757191.7 0 578638.6 2098259.9 1086664.2 7045017.6 301176 2304101.9 3129082 8087094.1 0 0 1618359.4 4599017.7 2078040.8 3732360 0 1770970.7 0 5942708.7 3799621.8 0 4516859.7 3308729.8 1901484.9 74789.5 2568990.3 384903.2 4520532.7 2994127.8 1180060.6 2999828.9 2239085 2503256.9 4480659.3 4122322.5 0 2250603.9 2242186.7 1505464.1 1409838.7 1804664.4 1670547.8 1400012 0 0 3082858.5 1798848.4 3341847.4 14694749.4 1735430.7 2000259.5 2582127.7 2456443.9 0 0 0 0 3309482.7 4234277.2 0 0 0 1870803.3 3562030.4 0 0 2453732.9 3722134.6 2389027.5 0 4925931.3 3541742.2 0 2384822.2 3423937.7 3523716.5 0 3707288 3295545.6 1624878 3008572.9 0 957098.5 3948413 0 0 2754553.5 0 867151.1 1237310.7 0 2152610 0 6169542.2 842081.1 0 1726964.8 0 2844817.3 0 1595022.7 3117154.4 7941205.8 0 7137587.4 0 6673565.6 0 2585649.7 2743548.7 804456.1 0 0 0 0 0 915285.1 7684941.8 1605555.7 2370144.8 653903.4 2171602.1 6442013.2 4180385.7 3577369.1 0 1601058.6 1352285.7 2667615.4 0 1804565.8 0 3814491.1 0 0 3666732.4 2941684.1 83278.4 0 0 0 0 5272324.6 1279637.9 2449606.6 3882264.6 1804272.8 0 1856736.2 0 0 3060040.9 1074730.3 1858697.7 2129963.2 9962972.2 3271926.2 0 3502678.6 0 2358183.5 1436547.3 0 5220177.2 0 0 0 5064221.8 1790275.3 6389011.5 2433894 1738436.9 2908831.7 0 0 0 0 2104398.9 4106433.9 0 3703202 0 0 0 1087932.3 981399.7 611.5122_244.4 - - - - - 611.5122 244.4 4 611.521_252.8 87664565.5 23201643.3 49002747.3 49768153.4 20278656 23689433.8 9526594 41349346.6 34091449.7 65944187.9 40920051 25664329.7 31953736.3 21935748.1 32987739.3 31034925.1 30692144.2 48483435.3 61787755.1 90373282.5 102659302.8 46789026.4 15676071.9 34159695.9 55277859.3 77228478 67517849.9 53907579.5 48679439.6 52455024.5 41838899 56161896.1 61255768 70474748.1 73927667.2 43612744.7 60829416.4 51589472.5 17073424.5 57177127.9 4408912.8 42929396.1 65693962.5 52081530.5 47392695.4 20741433.8 43022106.4 23995957.7 67661694.2 68855112.8 31114985.6 27051203.4 64053328.4 70103063.3 44646913.2 25399256 62538566.8 53437994.7 36346881.7 39759461.7 42397494.9 75397700.2 23500394.2 34054711.5 37238373.6 72399938.9 11049842 22514663.5 50746789.8 57818476.8 71779213.8 60644815.1 28750822.9 40085246.3 60441011.8 64464383.7 15547856 30337866.7 82127973.6 72717713.1 51212369.2 45236503.2 56044647.7 31858227.1 19937907.6 7781632.4 29383362.9 18359272.8 67371768.2 40902806 22369045.1 38259469.4 31277570.7 30204919.9 66882572.1 81872384.8 123144272.3 51894364.8 51148610.9 23756450.8 23150383.8 37415829.1 35822306.6 21261797 92552474.9 48100709.7 36554241.6 44840758.4 55409224.7 65740559.6 27768978.2 32470014.3 40372963.6 31393349.1 59377547.6 22053643.8 61854767.7 43956354.2 58500465.4 41312799.4 17336230.5 55424308.9 38218770.2 45138941.5 42889592.6 177192082.5 60998385.4 32215971.3 45398322.4 40358014.4 26615953 58318009.5 38934234.7 50300490.6 39805730.7 57008210.5 39909803.5 0 45730090.1 56756855.3 29712334.1 41565293.5 20413649 18326491.7 50628202.8 102191859.9 63094572.2 60072389.9 32737124.2 15165270.3 24752432.9 33238279 31622292.7 20333375.1 104271066.3 20153648.7 43527683 33968031.5 32308651 55250598.1 28530913.1 20132358.1 42612245.5 76105093.6 59316287.4 121090466.9 61627632 61873435.6 62790079.9 37165096.2 43233189.8 21729676 31257767.9 45020554.4 50404271.6 29780062.6 81957406.4 33455957.8 96030978.2 36664753.2 42768383.7 27841400.1 34712224.6 69273589.6 71868528.7 39657126.2 47236092.9 35816102.9 27530092.6 52435760.3 6370700 44509145 65194878.2 79297597.6 89466172.4 30437494.8 89132936.6 85148744.9 17790678.1 19824142.5 36729743 41391070.2 70598212.7 60234648.1 21471818.5 43763769.7 63492407.4 32826509.5 21079929.4 50791682.3 48075112.9 56068879.8 50241938.4 25138626.2 75495969.8 32066736.8 83021216.2 58026772.4 39408209.4 35822983.6 77984673.3 45392346.4 40627081.9 47251161.2 63109831.2 85934982.4 41800570.2 27829836.2 70102682.8 70066601.2 95978386 94345967.9 36904188.1 37705066.5 0 40232007.7 0 97917108.2 46643863.1 59537747.2 0 62306180.1 27510902.6 28303867.1 28492212.1 14573452.8 48902504.4 611.521_252.8 - - - - - 611.521 252.8 4 612.0489_200.9 0 0 0 157169.3 0 0 0 0 0 0 0 0 637504.9 0 244785.8 0 0 0 3300906.5 0 0 0 0 0 0 238196.7 167473.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154699.1 0 218853.3 0 155985.3 0 0 0 111738.5 1415248.5 0 0 0 0 0 0 0 0 0 0 0 206536.1 0 213797.4 0 332858.5 0 0 0 0 481275.5 324449.6 255831 0 0 193331.4 0 531594.6 370628.6 0 0 1099101.1 0 309615.3 0 0 0 0 0 0 0 0 224081.7 138300.4 79063.6 140441.1 0 0 159950.7 77576.5 401129.1 0 0 140503.3 0 0 0 0 0 0 2836493.1 387839.7 73508.6 0 0 0 0 0 0 100432.8 244938.8 194294.5 318130.3 0 112633.8 0 0 0 0 0 0 0 0 0 0 0 0 182799.7 0 0 293616.6 299149.7 265526.6 537616.4 115509.5 115541.6 113791.9 138666.2 223247.8 255280.1 172882.7 0 0 0 0 147512.4 0 0 0 0 313903.3 306628 0 0 0 0 0 245347.8 4368383.4 216274.1 2092431.7 163240.1 0 142305 315104.1 154655.6 0 0 0 174850.5 254351.6 160152.4 221375.4 292255.7 177708.2 241185.6 0 149740.7 207245.8 212593.3 0 157453.7 286868.6 293844.4 136475.1 199972.4 197289 197654.7 272635.1 0 207609.5 205447.9 0 0 1614991.5 0 0 0 136815.5 0 0 64189.6 3204179.6 0 355330.8 145891.8 169221.6 0 62828.2 163949.8 0 0 70312.9 0 0 246042.1 0 0 356393.5 0 0 126253.6 279580.3 0 0 0 0 0 0 190721.1 247956 0 0 612.0489_200.9 C04896;C04916 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide;N-(5-Phospho-D-ribosylformimino)-5-amino-1-(5-phospho-D-ribosyl)-4-imidazolecarboxamide;N-(5-Phosphoribosylformimino)-5-amino-1-(5-phosphoribosyl)-4-imidazolecarboxamide;Phosphoribosyl-formimino-AICAR-phosphate;1-(5-Phosphoribosyl)-5-(5-phosphoribosylamino)methylideneaminoimidazole-4-carboxamide;1-(5-Phospho-beta-D-ribosyl)-5-(5-phospho-beta-D-ribosylamino)methylideneaminoimidazole-4-carboxamide;N-(5-Phospho-D-1-ribulosylformimino)-5-amino-1-(5-phospho-D-ribosyl)-4-imidazolecarboxamide;5-(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino-1-(5-phosphoribosyl)imidazole-4-carboxamide;Phosphoribulosyl-formimino-AICAR-phosphate;5-(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide M+Cl;M+Cl Multiple InChIKey=QOUSHGMTBIIAHR-UHFFFAOYSA-N;InChIKey=BLKFNHOCHNCLII-IIZOACFYSA-N 612.0489 200.9 4;4 612.2531_197.8 0 0 0 0 467945.9 364465 0 603381.6 417341.1 0 0 0 0 0 0 0 717479 546902.8 841753.5 0 575528.8 0 1059161.7 0 0 0 0 1380741.2 1235539.6 0 689794.5 0 782842.7 823728.2 0 996175.1 0 0 0 459266.8 737991 521961.5 809637 0 0 618212.2 0 857378.3 0 0 0 0 0 369830.6 0 1257483.8 0 0 648544.4 658326.9 0 1063032.1 1284565.3 500615.8 0 792254.7 0 534852.2 623986.4 0 1094986.5 0 0 617750.5 415517.9 0 0 800167.9 927229.4 0 0 760924.9 0 767993.2 751237.3 733586.8 740695.6 0 0 586547.6 1135445 1069035.5 1063079.1 643633.6 0 0 470392.8 0 385691.8 389053.2 469114.3 471028.9 0 377993.7 0 1076335 810289.6 0 1020117.9 0 908381.3 0 0 0 0 492978.2 0 663709.7 0 0 719831.2 0 1048454.7 500710.2 0 886054.6 0 1096264.5 1343150.6 592272.4 968841.8 541884.2 0 933168.8 838293 662308.4 840311.2 0 742823.5 1302377.4 406801.5 0 886276.8 717460.4 425446 0 435677.3 0 445378.3 415789.8 0 0 711122.9 0 1272865.8 0 0 673601.5 510250.2 0 0 927431.4 1135337.3 731742.7 0 0 0 783845.2 1155414 1225991.1 768991 0 528565.9 535215.2 0 0 0 0 0 0 1123753.6 377614 848809.9 0 727592 630951.4 0 0 0 521381.6 960761.6 626138.9 884468.1 732255.3 797829.3 491026.6 616797.3 0 319720.4 513297 487870.5 0 664217 841367.9 761678.6 630423.7 527753.2 0 770762 687976.7 1029311.1 1801998.8 0 1375018 657423.5 633212.5 786280.8 658278.7 438878.5 818178.4 0 535423.5 555653.5 587305.9 679292.8 943033.8 722910.3 619721.5 0 793482.2 796483.9 0 0 474397.6 0 531760.9 1000489.5 1058900.1 653502.5 366648.3 900441.1 1180894.7 724777.3 0 0 0 735769.3 612.2531_197.8 C07597 Ferroxamine;Ferrioxamine;Desferal-iron(III) M-H Unique InChIKey=MZFKJKOHYACYNT-UHFFFAOYSA-N 612.2531 197.8 3 612.3319_200.8 33662288.8 14775461.3 41060538.7 33110141.1 16991669.3 10897376.1 14425685.3 42113987.2 17586144.3 36744930.3 17605973.1 20965116.3 37215625.3 31487679.1 27410157.2 32355309.6 14979214 20021818.1 21076129 52308332.2 17524283.1 37012196 15823184.1 23723039.8 19065973.6 35598997.9 39988745.1 18786248.3 26802891 21532693.3 14357695.6 33013214.9 15360674.7 22383355.3 31901385.6 19981408.7 22864410.3 19132658.2 23854203.7 35766176.7 20091893.6 31237119.5 31730175.5 46659015.1 40329679.7 18748522.1 48550055 17142406.7 34264339.2 38715081.9 26414606.8 21744125.4 36211186.4 39778743.2 50820793.9 40259260.7 21913717.8 22400827.7 16528598.8 16923239.4 25830756.8 11759941.8 32563809.7 47294103.5 25718291.3 27603702.7 38023025.1 11633652.5 14496788.1 24946903.4 14123712.1 27154740.8 21232738.7 33878126.4 43609408.6 42120096 15110803.1 20959990.9 15232371.2 39170876.1 30393958.5 25117321 35895287.8 11095382.1 26339350.3 46542168.6 25227052.4 33603161.4 23672510 20181108.3 24082180.9 20988444.6 21425137.7 25612274.8 12002330.9 19471850.1 28839179.1 34990434.5 33407712 28912622.4 37280237.3 36097207.3 43683612.7 27952269 26557524.9 24092981 19234938.1 35682262.5 13633276.3 32499362.4 21603810 25071582.1 25804185.1 30490768.5 24043573.2 31051326 33972008.1 19550994.2 27899242.9 20323177.8 21987155.8 25698303.6 23211780 36783548.7 39243555.7 52010759.4 29092506.2 16200033 23673785.9 22745095.5 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492512.2 1191198.8 1423451.9 417084.9 225160.2 451233.6 1995701 3442205.6 1189614 772665.8 5349941.5 1306120 381556.6 1980338.8 0 2812204.5 2257842.3 2311212.1 1143917.6 1018531.1 1536430.3 1324531.2 1159796.3 40550.8 2203979.7 905752.6 929798.3 612.8678_25.5 - - - - - 612.8678 25.5 4 613.0328_211.4 169461 128145.1 0 0 47483.9 266215.3 466963.2 112790.3 262272 27462.7 79039.3 113898.3 321853.8 463636.5 22129 74281 130145.7 167951.4 508784 142547.2 488459.8 431023.8 62510.1 308478.3 101064.6 252028.8 0 114369.7 155115.2 202032 212400.9 604120.2 259726.3 160236.3 447329.4 136902 196222.4 305300.4 218645.7 384937.6 150448.3 371249.1 191933.5 596869.9 138018.6 212208.4 150573.9 97982.2 0 0 138682.9 133025.4 102391.4 261411.5 198519.2 283054.8 220940.1 218239.4 219245.8 212154 459809.8 187803.2 175974.2 240617.1 183801.7 163937.5 160628.6 182036.9 190063.8 193600.3 237987.7 156011.6 266932 164167.6 284883.6 111282.1 166701.4 116311.3 0 158815.9 134444.4 144192.1 223931 153419 230329.1 133365.6 129555.8 124611.6 134831.2 164089.1 135330.3 153120.3 158339.4 175375.2 185695.2 151593.3 161169.8 1355987.6 384703.4 0 77650.4 0 0 225768.1 32155.9 157288.5 92156.1 176907.6 334321 199651.9 350863.5 190307.6 302882.4 406476.9 539331.9 66523.9 161022.5 79045.8 95863.1 345079.2 283585.5 440115.3 405335.5 0 263145.4 304390.3 250277.4 89825.4 127596.3 51958 136218.1 471715.7 276247.8 175556.5 571386.1 307243.7 220379.8 295829.4 308565.9 117695.5 4415.9 157249.8 111760.5 279788.1 278510.2 198065.3 65462.5 148195.1 114559.2 80511.3 0 14883.7 182138.8 126608.6 411388.9 201801.7 112046.2 50888.2 156466.3 170321.3 229888.7 242270.4 303142.5 208977.9 538053.4 361453.6 258431.8 101952.6 35854.3 0 186192.2 298173.1 444563.3 0 77510.4 198167.6 385379.9 185436.4 332349.4 308357.9 75913.7 243651.7 196048.2 23673.5 101788.5 349479.7 450770.7 246595.9 162187.7 484182.7 153680 338480.1 106821.5 175337.4 110082.3 335933.7 398509 58778.8 244153.8 0 0 0 143038.3 231051.9 126573 156722.3 315730 142814.2 118718.4 125776.9 91367.4 204770.1 87906 292061.9 200824 222017.4 275549.9 521677.5 433293.7 135736.2 381169 375286.6 0 0 582657.5 103342.8 0 158951.2 597082.3 121278.9 228672.7 451951 238304.2 389712.4 0 254299.5 170406.2 148518.1 70121.3 258268.9 142979.2 66271.9 87035.7 0 0 0 0 613.0328_211.4 - - - - - 613.0328 211.4 4 613.2298_56 0 0 0 0 165915 0 294280 0 168560.4 0 165336.4 166592 182028.2 248045.7 121376.2 0 143816.8 210693.6 397974.7 123945.5 155662.4 196861 163262.4 146367.9 0 0 0 196618 190619 210810.8 160919.1 0 192384 219966.1 215424 178424.3 240364.6 0 0 223918.5 0 209198.4 222586.8 0 180072.4 0 0 0 343328.5 1594188.5 0 0 0 0 0 0 0 0 382374.9 0 0 266050.5 0 0 0 245083.4 0 0 128720.3 0 315529.6 33025.4 0 0 0 0 54247.6 0 181259.3 0 273507.6 139435.4 0 0 201165.9 357548.6 0 0 0 0 0 176791.3 0 0 0 286313.4 423516 0 0 0 0 0 268828.1 0 0 0 4799.3 0 101603.8 76104.7 137116.9 0 431911.1 0 203358.2 2199.5 598220.2 170299.9 124721.1 0 561174 488571.3 0 0 0 0 0 0 150828.3 177133.7 0 915864.7 95193.7 0 0 773119.7 187921.9 0 0 0 128908.1 77141.6 355249.7 0 0 131500.1 0 335331.1 0 0 251307.3 166403.7 0 278324.6 0 0 0 0 0 0 41693.1 0 0 0 577323.4 0 35129.8 0 165981.2 0 0 0 203588.1 501620.4 165921 1027284.3 171511.9 57998.1 79553.1 0 199945.7 0 0 103062.7 0 0 65225.9 0 188951.7 0 0 0 0 0 128889.6 130036.3 569486.2 236531.9 0 0 368765.2 0 88575 0 0 281325.2 0 0 208725 0 0 0 0 222044.5 171029.3 0 416992.3 153238 0 196874.3 601407.8 0 0 0 0 0 639786.6 0 0 175626.7 111207.5 0 0 73401.1 0 82713.3 0 0 330991.2 62547.3 20967.5 102840.4 108346.7 588004.3 600194.1 0 0 613.2298_56 C02139;C11829 Chlorophyllide;Chlorophyllide a;13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester;13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester M-H;M-H Multiple NA;NA 613.2298 56 3;3 613.2567_197.7 0 88973.3 0 0 0 0 0 0 0 0 178305 0 0 0 0 0 79871.6 0 0 0 0 0 0 0 0 311687.7 0 0 0 0 0 0 372336.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261920.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79765.3 0 218201.2 0 297480 0 0 128853.5 0 0 0 0 0 0 0 259722.2 0 0 99270.4 0 0 0 0 0 0 0 0 0 0 0 175101.6 0 189228.1 0 198802.7 0 0 0 163168.4 268263.4 0 0 0 0 433372.6 0 0 0 0 0 0 0 239841.7 99300.5 0 47692.3 194817.2 0 344398.8 93588.9 196226.2 0 0 0 0 0 143543.7 0 0 0 0 0 0 0 0 0 201318.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284200.5 0 0 0 0 0 0 87270 221335.2 0 0 0 250549.1 0 104444.5 0 0 0 0 0 0 0 0 0 143666.3 0 0 0 0 0 0 132335.9 0 0 0 0 0 0 0 0 124567.4 187168.6 289794.3 455488.5 0 318187.7 112780.3 0 0 218817.6 0 0 0 0 95986.7 0 0 172654.3 161051.1 0 0 176547.6 139665.8 0 0 0 0 0 0 0 0 0 0 118774 0 0 0 142076.4 0 613.2567_197.7 - - - - - 613.2567 197.7 4 613.3323_200.8 7689484.2 1958104.5 3900537.8 3225239.3 2487499.7 4339864.9 1705575.9 5052261.7 2735525.9 4992004.2 3189528.7 3650588.7 5001230.9 10124406 4045800.8 7853922.9 5151475.5 3403842.7 2674029.5 6956423.7 4671520.7 7549758.5 1901618.8 3421943.2 3596594.6 3612428.7 3679047.3 5144069.1 3882895.2 2731888.1 4200099.2 6800601.6 2334032.1 4317925.8 6801531.2 2032021.5 4364807 2735397.9 2929877.8 6318766.8 3458974 3878993.8 3635552.8 6004735.1 8038991.9 3744490.6 6326485.1 4606350.3 3356938.3 5072472.5 2608433.8 3437695 4150047.2 4778008.9 8879669.4 9333768.8 3611674.5 4266131 1978328.4 2928773.5 4926533.9 2039735.6 5143567.7 7216155.7 4791406.6 2626329.2 6236827.9 2525240.5 1501923.1 4574469.7 1865767.6 3410230.6 2632444.7 6730887 5400832 4448309.4 2727561.3 2862859.4 3551839.8 6026164.7 2248228.2 4343161.3 5889933.8 5517093.5 3537226.2 5207104.5 4899883.4 7417109.7 4612941.5 4835764.7 5482006.5 2675395.1 4435388.3 9415383.8 2484212.9 2404589.7 4373874.4 3851389 3671154.7 3381442.1 2863548.2 3801984.7 3917918.3 4880742.5 5648410.2 5025684.3 2465846.9 5302052.8 1965677.3 3800370.3 3784058.9 6496683 3390624.2 5118097.1 3306498.7 5189739.2 4446704.4 2760888.6 4850161.6 4589714 3680995.4 3368471.3 5668937.1 4354526.6 5947394.9 11382928.4 9613982.3 4659773.5 3486571.1 6153155.5 2220054.9 3945495.7 4141221.9 6935208.5 1941167.5 2740514.5 2249737.8 2399993.8 6242555.4 3304192.5 3478486.3 5869045.3 4461033.1 7593392.3 3853143.7 4778251.9 3979619.8 3986899.8 3305118.3 2305702.4 3426066.6 4603087.3 3450498.9 4747071.2 3012471.1 4538658 4292629.9 3407729.5 2885841.3 5664566.7 2495588.7 2871228.2 2385294.8 2764827.7 6409885.9 10542138.6 1514990.8 3398685.5 2225940.8 4228650.6 2179377.7 6870911.3 2762062.9 3471176.5 3386630 6689208.1 2048830.5 4547448.5 6647512.7 6957937.7 1826929.1 6194070 2980227 7094467.1 4823265.9 5362914.8 5663174.2 6730904.2 7584489.7 5051115.6 3865211.1 3019423.5 7250650.7 5766973 5509741.6 4849945.2 3875695.6 3898181.5 2958331.3 3159143 4511387.6 4473561.6 5464714.3 4116228.1 5820404.2 6976383.9 3501422.5 6075130.6 2473706.6 1279200.3 2268427.5 3230883.2 8012363.2 1686449.8 4097585 8463448.4 2600529.1 2603770 8118738.3 5045078.4 5153928.5 3912659.2 3855075.5 3879338.4 2825234.7 3337341.4 2495504 2996175.5 2740673.7 3840828.3 2277411.1 8138109.4 7238138.6 3954160.2 0 5469879.3 8584110.9 5539499.6 2716766.4 3255780.1 3835880.8 2556525.2 6185551.6 4146953.8 4047212.6 4321939.9 5723771.6 613.3323_200.8 C07219;C13554 Zolpidem;Prednisolone 21-all-cis-farnesylate 2M-H;M+Cl Multiple InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N;NA 613.3323 200.8 4;4 613.3599_40.7 0 0 0 0 1191177.5 0 0 239052.3 704046.3 2036885.9 605751.5 0 0 403663.7 703003.4 521044.2 924352.6 1498851 1637045.4 500141.2 704180.7 372945.8 458130.6 722058 737115.1 0 0 1154830.5 464711 1028248.8 1229510.5 0 479096.5 0 659381.1 728177.1 817037.8 731603.5 0 436424.7 581252.6 0 0 391735.1 0 689943 0 0 0 0 0 0 0 0 0 1726991.3 474957.9 720894.8 349552.7 564051.7 0 965894.4 1664985.4 0 0 623144.8 0 912417.3 534157.1 382414.5 240712.3 0 0 0 0 0 0 359103.5 788192.3 550448.7 781135.6 826275.4 0 1044690.7 245833 0 303317.5 0 1062527.1 876900.3 1326040.8 543300.7 839160.2 0 1005225.8 890695.4 0 0 0 0 1017394.7 0 0 1063504.7 798425.8 677913.8 630680.7 533461.5 471325.1 942940.3 396744.8 1181992.9 293365.6 791996.9 345863.6 357546.6 1009691.1 586284.7 0 64663.7 1251574.2 468477 0 0 687322.3 585296.5 1981059.4 885275.1 367803.5 842572.2 0 416716.6 1224708.5 1333346.9 0 463273.4 898036.4 0 343359.4 458641.5 811749.3 499291.9 1752732.6 0 1148178.3 955521 835592.5 741866.6 616862.8 518604.8 0 0 989977.5 0 1220511.3 398980.7 0 663806.6 1099503.9 629356.4 344112.5 619156.2 794995.7 386377 1092723.3 0 557911.7 614620.7 0 0 446450.7 0 0 0 0 0 603647.1 693887 426870.6 0 0 360467.8 526170.1 0 1054593.7 734041.1 0 532139.4 0 638352 0 484902.6 2321071.3 1337214.4 1093155.5 0 990711.1 789596.9 0 553362.3 0 0 883008.2 724696.9 0 1127936 605044.5 212031 480720.4 620482.5 699323.5 663886.8 1772120 497528.4 1608311.9 495937.5 757460.5 902163.1 0 0 468518.7 729823.4 0 0 891211.9 0 0 1036909.9 591090.3 0 862925.5 0 0 777550.7 0 620744.4 1743628.7 339309.4 770162.5 0 0 421743.8 457178.6 0 1273745 206992.4 636654.4 613.3599_40.7 C09246 C-Toxiferine I;Toxiferine I M-H Unique NA 613.3599 40.7 3 613.4423_178.2 0 177472.2 228768.5 242113.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228856.2 145245 0 0 0 0 0 0 67282.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88651.1 226394.8 211189.9 163675.6 147263.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153839.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99364 88012.5 219116.8 235397.5 0 164931.3 0 0 0 0 0 0 0 0 0 0 0 0 98673.4 0 0 0 0 0 0 0 181569.4 0 0 0 0 0 0 0 0 30836.7 25247.4 56851.6 0 35043.3 0 0 79063.1 0 0 0 125602.2 0 0 207032.3 296615.8 200425.7 232347.1 140959.2 136124.3 0 0 0 0 0 0 149381.5 44436.8 0 0 25135.1 0 0 0 0 0 0 0 0 0 0 0 122212.8 0 0 0 0 0 0 0 0 0 0 0 0 51005.1 0 0 0 0 0 0 0 0 318172.5 0 175871.9 275860.1 143332.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170068.6 123418.5 0 0 60785.9 123321.3 45907.9 0 0 0 0 35448.8 0 0 0 0 0 0 0 0 0 0 0 229898 0 613.4423_178.2 C20623 Caldariellaquinol M-H2O-H Unique NA 613.4423 178.2 4 613.5384_270.8 16122187.5 11321195.1 17767295.9 19004305.8 21012074.6 13601880.1 7972617.2 18541751.1 27758615 24810958.9 25504978.5 23075490.3 18948259.8 17580143.8 19185653.1 22268617.7 21114248.2 33365021.1 35409244.2 37748569.2 31227862.4 24455307.1 11271020.2 0 34096590.1 28079719 23792158.7 33956021.3 24874947.2 25126120.5 16288635 32458125.3 24025231.9 17874847.5 33810575.2 21639307.9 22365220 26395410.5 11312581.4 33712847.8 5734857 28708216.8 30918141.2 17021261.5 40878503.9 11838021.2 25422724.7 18852922.8 26837178.2 28217728.4 28479093.3 19264427.2 23436506.4 27641174.9 20410616 25947211.5 37232157 33312110.5 18252457.3 20667388.2 33771670.7 34133770.8 23267182.5 24212706.9 17409727.2 25776679.4 11155551.3 20194124.5 20129464.2 30266121.8 30076220.2 27101301.1 12757138.6 21076924 27610457.2 24405923.5 8792136.4 18560058.2 39862766.6 36142582.6 29221044.9 20410126.4 32270893.3 14204869.4 14610139.9 10209332.8 18059082.1 14718483.3 34429007 20687786 16464933.3 27107427.9 26046931.9 19522428 20139568.5 21946585.9 35605436.6 21881992.6 18250216.5 13425787.4 13161856.2 17804360.2 14121166.6 14595382.1 35537033.3 27060834.2 25538525.7 17452678.6 23843834.8 26594847.4 16393048.4 23792172.5 19726418.2 16013954.7 25848544 12758166.2 25033276.4 22111252.5 22159744.8 19271055.4 11926398.8 24202300.6 17849672.6 14464605.1 19477411.2 58647747 36852223.9 20914063 27767465.5 20102340.7 14341946.3 25088610.7 22516533.7 22329262.4 25206279.7 32806372.7 24084987.7 0 23558364.9 35947026.6 20757158.2 23067690.6 14365383.8 11821037 32275200 45573365.1 34770444.4 30477233 17861040.9 8173227.5 10362998.3 10647158.2 14741457.9 12378625.6 27566758.7 12039054.5 18370992.6 14174959.7 15852370 19856274.7 14610387.4 12550224.1 18295239.2 25335853.6 19110198.1 37320544.3 20877980.7 25191135.9 20053814.9 18976102.9 20998368.4 12056200.9 16124657.4 22161540.5 23780615.5 16020974.8 36203475.4 18061012.8 42350642.9 18829897.3 21636394.3 16646740 21131237.1 43670591.5 39348935.4 28223267.5 29284256.2 20768253.2 20880274.1 39047635.5 11303770.8 29730502.8 37711953.9 47041306.6 52145461.4 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172191.4 943606.3 0 278215.2 277749.5 263867.5 633823.8 0 232767 133420.2 4012243.7 161539.5 177604.5 199050.2 787183.7 152312.9 158823.3 188150.7 181370.3 0 189979.3 188889.8 130096.2 153221.6 164030.3 0 0 163855.9 179176.2 167081.2 206459.7 211672.3 476382.6 158202.3 228772.9 264171.4 242084.1 181854 167225.3 165825.2 164223.7 0 287351.5 190200.2 163227.9 190559.6 162904 145925.4 0 0 186463.5 136189.6 0 0 128382.9 0 125924.3 123592.7 129127 143170.4 125268.1 126043.4 139226.1 114338.5 0 0 698624.4 292406.9 119492.4 611623.2 128569.3 117699.9 203575 135602.2 0 0 0 0 0 0 0 281261 3845179.8 113104.9 0 0 0 0 0 0 123396.7 125159.3 391497.3 232929.9 129663.6 170710.4 136753.5 0 0 0 58491.9 869186.6 0 74794.9 0 0 40653.6 97051.8 0 100950.8 84813.4 57356.7 83350.5 60486 98011 273773.7 0 54125.1 127933.3 55821.2 1592663 53000.8 49948.1 0 62007.3 0 0 0 661585.9 36705.5 47773.4 44358.2 60370.6 1063080.9 0 69540.4 121382 0 698311.4 0 44318.9 0 3552945.3 54686.2 388147.5 49282.7 0 0 289541.9 0 0 0 278750 177775.9 0 54849.3 91220.1 0 0 0 1537386.6 88153.8 0 0 0 0 0 0 0 0 0 0 0 0 0 54851.5 122050.5 0 0 0 2065927.4 0 0 0 1608813.4 235355.2 1869720.4 0 4555.8 0 0 0 0 0 0 0 0 0 0 0 0 0 379099.8 158634.8 385985.5 115980.2 144074.5 97165 193097.4 131428.9 91937.4 3057786.7 1782674.2 131998.3 153526.4 134695.5 0 586311.2 136343.6 292050 179307 120077.1 0 0 247513.4 615265.8 0 98062.3 117644.5 124362 155768.4 170852.6 229154 172703.1 0 163137.8 153486.3 0 0 123299.4 120324.4 100957 0 0 0 0 0 615.9885_219.4 C03673 3-(ADP)-2-phosphoglycerate M+Na-2H Unique NA 615.9885 219.4 4 616.2492_50.7 0 0 461933.2 502722.9 104232.3 0 200566.2 0 116547 96743.8 114586.5 61875.5 91248.5 0 80702 0 0 137955 279343.5 82186.2 118943.2 78501 119156.9 95246.8 96237.2 715629.2 652927.9 0 56810.5 109341.5 73342.1 0 187927.5 115733.5 0 306750.2 105666.3 106037.9 0 165362.5 39259 0 156364 0 74005.8 0 0 0 480805.2 460725.6 0 107106.5 658905.8 616864.6 114671.6 61165.2 157322.6 0 135649.7 0 145190 214078.1 110961.6 59964.8 122883 214128.5 78644 0 143514.9 0 109441.1 20492.3 162174.1 30234.4 580714 633272.1 91428.6 0 127139.3 64083.1 255283.1 106007.1 100745.3 0 165693.4 88151.2 138094.1 78561.9 0 0 0 208014 0 0 14815.4 158208.7 138161 551856.4 550451.6 102031.2 54488.7 494521.4 463176.8 94473.4 140354.8 85901.1 62246 91688.9 87638.7 71936.5 149270.6 232472.8 284883.6 90948.9 302513.5 66505.8 476554.6 208698.6 101339.4 96442 354784.4 279089.4 17747 497202.3 124492.5 114343.5 297757 27041.2 135542.9 148109.4 339030.9 494777.7 55289.5 61442.5 74162.9 489643.5 89333.1 30629.8 30185.5 59909.5 13456.3 134477 265429 89020.5 56809.6 281202.4 752077.3 764719.7 110447.7 72722.4 620974.8 179284 384184.1 146575.5 167844.2 0 0 0 0 196612.1 44496 33206.5 76177.4 0 406097.9 156978.6 145281.1 77891.1 142957.3 0 13981 0 124374 580020.2 234532.3 491860.7 58589.3 9329.5 252900.3 151955.3 86465.1 95423 13700.7 120442.2 47122 0 110483.8 0 46783 0 7962.7 0 387836.5 227240.3 163003 162925.8 611492.3 635275.7 202029.4 109162 313950.4 321921.6 127588.6 0 96192.9 84885.9 0 462533.8 74435.2 266282.6 0 0 79397.7 117666.2 112011.6 128420.2 169893.8 420509.1 108657.6 70723.4 147583.3 60664.7 349892.6 350660.1 1161372.5 127927.3 248390.3 0 97567.6 146999.5 130610 86210.3 72285.4 56258 0 90296.9 146252.2 146732 480889.8 120198 0 94138.2 110112.6 273860.7 265826.5 181228.2 0 616.2492_50.7 C18152 3-Vinylbacteriochlorophyllide a;3-Deacetyl-3-vinylbacteriochlorophyllide a M_[-0] Unique NA 616.2492 50.7 2 616.3265_294.8 399082.6 0 407102 0 327485.5 0 0 0 0 0 0 357425.7 217941.3 428019.6 317351 0 183181.1 0 327175.5 0 0 0 388774.7 0 0 0 355975.1 0 318699 0 301931.5 438001.7 307547.1 0 444982.2 0 0 370550.1 568995.5 733790.6 570249.1 0 255558.2 287196 0 438148.3 597810.5 313366 525595.5 314783.3 0 356987.1 0 359353 288255.4 394593.5 127602.8 446171.2 519842.9 666384.9 557792.9 370237.9 363849.9 375625 343525.9 448570.9 449141.3 163287.9 278511 374663.8 438419 328106.8 519076.6 0 448075.8 365326.3 306242.2 297978.5 0 420301.6 226444.8 540847 0 216611.7 339905.9 347085 624842.6 0 419099 213050.9 463982.6 530399.1 284767.1 337441.9 521132.4 650671.4 322384.7 423195.3 407352.1 409390.9 365110.6 0 189781.5 366336 492581.1 431921.1 541215.9 466893.9 304311.8 311257.3 253127.4 0 293226.5 0 291809.7 396101.4 265383.7 490842.6 557632 276477.6 335693.9 241948 516118.8 195592.6 446082.2 528747.4 0 538136.4 311540.4 726007.2 292985.7 391141.3 436491.8 339176.1 528303.8 467501.6 427899.2 431638.4 270583.1 490882.5 576527 0 605955.1 603749.6 356071.3 390909.9 434633.1 402033.5 183230.4 466651.7 0 443106.3 544290.3 335409.7 631424.6 0 205906.7 491601.3 388425.9 464438 0 302739.1 443675.3 227175.4 0 0 341750.4 0 305916.4 254465.6 229997.8 532438.8 244219.1 0 0 410968.5 387560.6 0 0 268947.7 299606.8 0 386555.6 475042.8 569851.9 450456.4 504427.9 529407.6 497318.5 0 577628.3 409976.3 336488.3 431823.8 93313.4 0 0 600179.2 330151.6 347818.2 395318.7 289332.1 515949.9 357349.8 260322.7 471336.9 0 298324.7 344195.2 183191.3 406365.2 536171.1 411068.9 315829.4 299628.6 277504.2 355013.3 838405.1 0 571781.7 230570.2 0 285344.3 428629.9 0 0 463346 393963.5 0 487014.2 255464.4 435769.1 689193.1 0 369258.1 534224 484564.2 0 404777.2 0 0 454373.6 401660.8 0 465469.1 396247.9 0 616.3265_294.8 - - - - - 616.3265 294.8 4 616.3621_221.8 1796055.3 2097156.1 2156138.5 2201742.1 849509.6 1201576.8 831770.2 1897621.2 1219505.4 1100223.9 679833.4 1055654.4 996202.6 3378097.5 582414.9 1031317 1821957.1 1144437.1 2237023.8 1503939.7 661655.6 1116953.1 738255.1 1123490.8 1507915.3 2357926.5 2313923.4 1622857.8 1169232.6 677547.9 973725.2 2159494.4 1036916.4 533449.7 2946900 990103.5 1093195.3 1305707 1243992.8 1301940.5 1008428.6 1709521.8 573504.5 1288551.7 1028112.7 899729.5 1672300.6 1569818.3 1996570.8 2026746.6 2596251.6 1570517.2 2020795 2001164 1820052.1 969473.4 1087049 1334019.2 714522.6 863792 2997209.7 1383920.4 895876 1536357.2 2306822.8 1117082.3 1262328.2 793137.9 525072.1 655736.6 1283617.6 1584805.1 821324.6 596243.9 2094978.1 2125245.9 927748.6 1176951.4 1119840.6 832823.9 1802488.3 1322385.5 1578690.8 1584975.6 2321439.5 1328171.6 1540757.1 4002373.2 1034568.7 683342.6 1686359.8 1813517.2 1448844.9 802546.7 649934.7 1189765.2 1286478 1984671.9 1955988.9 1608088 1956112.5 2482926 2391203.2 1315334 858955.8 967937.8 761149.9 1629840.5 596414.9 1129692.2 916609.4 2728806.9 1025950.6 1629263.4 994674.8 1742639 1137112.7 1242358.1 1594591.7 1240020.6 2004104.6 1494305.6 1149104.7 2557483 262892.2 1495644.2 2730535.6 1504055.3 1049650.7 1150947.7 918877.3 1056592.3 831369.5 2422090.4 889227.1 966665.8 681828.1 0 670943.8 849481.5 1499311.7 2111422.9 1928518.5 868928.1 1849361.3 1147114.3 2146152.2 2086321.9 1351505.6 1951267.4 2370599.7 2329125.7 485486.6 1136393.5 1023212.3 1807113.1 1333743.4 1853959.8 977388.8 1341784.9 1199539.1 1020967.6 893310.3 643468.5 1895991.3 2791637.5 432018.3 730043.9 1311707.6 820722.4 657928 867509.3 1078883.9 2299890.7 2291173 1944132.1 768291.9 1480727.8 1259864.2 1138312.8 1067065 1788028.6 696798.6 1673198.3 624848.8 1371041.7 2020248 835274.6 1317633.9 2524322.4 932514.6 1327435.7 1480565.8 884968.5 1586494.3 1250759.4 2613750.1 2671696.9 1821833.6 3153300.1 1982432.2 2000454 1176604 1003796.3 824285.7 1219186.4 1265367.7 749039.7 1286422.8 755296.9 900083.2 970768.6 915727.4 1947539.3 936864.3 657889.1 2401187.2 1513117.7 1647155.2 784200.5 1158488.6 966407.8 1925553.7 1921846.4 1317809.9 1689750.1 1371513.7 1813317.9 667060.6 1147014.1 994507.9 1113921.1 913311.1 833478.2 0 651618.8 1139041.6 2412689.8 847970.8 792152.3 2393201.3 1901177.3 1240834.6 1900218.9 1830047.2 1622884.6 3430144.5 616.3621_221.8 C20585 Lolicine B M-H Unique NA 616.3621 221.8 2 616.4625_283.7 0 0 0 0 0 1091153.8 315956.5 287077 387427 1023499.9 0 303161.6 0 2533139.9 246910.9 0 0 0 244824.7 0 0 238655.3 277867.4 277093.4 272254.3 0 0 402226.2 409927.2 0 0 513418.7 304549 0 0 0 0 0 347098.5 0 282363.6 428119.4 546522 0 965228.6 1646337.5 0 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80880.4 49262.4 0 42321 0 178672 35644.4 69846.1 160537.1 63674.7 0 20644.3 0 41577.5 27419.2 0 118247.2 9759.6 33566.4 0 52984.2 147907.6 0 0 0 75417.3 79582.8 87138.9 1762.3 45764.2 28592.8 4756.2 0 47049.8 129421.1 0 0 440717.4 14369.4 0 1214165.2 0 0 0 92055.3 117876.1 58046.7 542591.9 0 21832.8 34907.8 0 723.4 15194.3 0 0 0 42287.3 0 415054.8 66980.4 21121.4 0 35618.8 22546.1 0 33214.7 3134.9 77784 0 0 37211.1 0 0 0 10464.3 0 60876.8 12630.9 35100.8 45458.9 69616.6 0 0 0 0 0 42040.6 0 0 226343.1 2300.8 60518.3 209661.1 0 0 0 113354.2 96374.9 287740.1 13576.5 80477.5 122680 0 137953.9 176091.3 0 0 0 0 0 0 0 0 50327.9 82789.7 8138 0 0 0 0 0 0 0 89909.8 0 325822.5 104958.1 0 0 0 0 617.219_94 C15360 Evadol hydrochloride;2-Amino-12-bis(p-methoxyphenyl)ethanol hydrochloride;beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride 2M-H Unique NA 617.219 94 4 617.2706_168.9 99352.4 67192.1 141807.9 86410.2 92397.2 149807.5 98623.4 176329.5 94881.5 90767.3 120761.5 88521.4 110354.9 43937.5 129764.2 68594 97003.1 180985.1 145971 104242.9 51338 117681.6 132812.8 109945.3 63439 113025.2 162245.9 111095.1 123988.4 166654.3 104066.2 200692.6 119235.8 70173.4 93706.9 129124.2 95891.8 60259.7 75864.6 114532.1 57250.8 110407.4 146481.6 51914.3 139218.2 188304.3 62112 57783 78685.1 135437.8 69357 86109.6 96331.6 155166.1 155149.4 170593.8 105686.6 113433 108294.2 70806.8 90665.9 161472.7 162752 167188 101120.5 114605.1 152190.5 86359.3 116160.2 79017.2 163109.1 57330.4 56607.2 53000.9 99450.4 87285.6 60540.9 55231 103369.6 108989.8 194401.3 98627.3 71818.6 114490.8 137657.4 101420.3 138353.7 96116.3 88681.8 58415 96194.7 228934.1 73716.8 55881.7 126804.3 91449 112509.7 94876.1 83784.2 78136.4 70844.5 90650 95320.7 35068.9 106588.1 93110.3 110589.8 82097.2 86255.8 157889.3 72868.1 161846 109867.6 58924.2 119643.9 47267.3 77123.3 145634.2 90082.9 121109.5 82218.1 173453.5 121860.7 103256.6 89771.9 137492.1 99929.6 98466.8 100833.5 128279.9 99446.7 119335.4 121699.1 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168.9 2 617.3653_221.7 556813.6 454928.8 690529.5 638003.1 253746.8 231044.3 287195.6 588971.7 360934.1 327101.4 201960.4 312664.4 278573.1 538235.1 172057.3 388349.7 357924.7 328151.7 693242.7 456496.9 191609.6 322747.6 207833.9 316276.7 594962.3 737486.8 712385.4 497013.9 345693.1 153611.5 270146.7 660685.1 283615.2 126558.7 936672.7 289762 309560.8 383155.5 370237.3 382759.5 261135.2 343951.8 148778 522595.2 305361.4 342497.1 477789.3 343764 612815.5 617231.2 520098.6 491285.8 658630.3 639097.1 554561.3 268231.4 340838.7 404378.7 140038.4 242167.2 719992.7 419043.7 254597.5 521304.3 737327.9 331131.8 380624.9 231579.4 133565.8 171831.7 398474.5 347251.2 226158.7 151425.6 675425.8 691770.7 269746.5 248392.2 359144.3 239415.4 575675.9 210573.2 484360.7 181426 508828.3 395251.3 494800.6 698997.8 343934.4 128435.4 504606.9 607400.1 418933.2 146488.5 202245.7 357570.2 399453.5 662227.2 627847.6 514016.9 559337 743871.2 757782.7 238189.5 297456.9 305026.1 255593.2 488616.8 185502.6 379087.5 280281.5 502502.7 296780 430277.4 342820.8 716947.4 335197.2 346317.9 435355.3 231592.4 577271 415685.7 280169.6 727979.1 76880 387820.9 762002.5 201282.9 282864 290363.2 371885.5 329133.8 233046.5 700315.3 200821.4 261264.3 189679.7 466321.2 300135.7 213770.6 464900.2 542800.4 575367.2 250139.3 481264.8 299444 643357.7 557668.3 389054.4 550272.2 683949.1 579036 175842.5 348441.1 351693.3 508501 262924 345385.8 273097.5 326114 345303.8 276080.3 360506.8 202586.8 820795.9 694732.4 178426.4 241131.2 375371.4 254788.5 216356.9 178867.8 307364.8 650743.7 688650.2 554371.8 239398.4 414466.1 348265 311661.3 320700.7 522842.9 230579.4 466142.7 339299.2 305344.5 580026.5 186098.3 368343.5 477875.3 272140.9 269660.6 187789.4 245645.2 785495.7 343992.2 722777.8 667455.7 485644.8 571478.9 771207.8 706306.9 295412.4 326642 230298 347756.3 253198.4 274677.5 444768.4 243732.2 216295.3 289288.9 271407.8 448926 354025.3 227359.9 352147.7 365986.9 284384.8 177617.6 295312.4 265907.8 751950.1 694649 272264.2 576360 430623.3 418812.3 130784.7 327179.5 324161.6 332594 255033.3 154084.7 0 0 590879 635070.7 127720 553349.7 450237 431694.6 382193.4 648478.3 639387.8 543047.8 476042.2 617.3653_221.7 C20585 Lolicine B M_[-0] Unique NA 617.3653 221.7 2 617.4744_297.1 0 3690.9 0 0 0 409016.7 0 0 61354.6 233872.4 77343.8 0 0 0 41082.3 0 0 87599.8 66345 0 0 56214.7 0 0 0 643850.6 0 41031.3 60144.6 44002.7 0 28364.3 36608.5 0 0 71969.5 0 30012 210482.2 0 73977.6 0 206967.9 0 135065.8 758140.1 0 254665.7 0 0 55023.5 38342.2 70017.9 15144.3 0 32052.8 0 0 255939 435008.6 0 120843.2 45296.5 31213.3 0 107355.7 0 23533.4 346017.5 89456.5 117586.3 0 41862.5 0 40924.9 9600.5 0 64114.7 494331.9 0 52673.6 35592 0 0 0 29255.2 0 0 373269.6 0 0 29795.4 98121.1 0 38360.6 260923 853945.8 0 262174.8 127143.6 0 0 0 48180.8 398465.5 115419.1 35444.7 0 104866.3 0 156328.7 340050.8 263289.2 64395.1 67238.2 0 121886.1 116730.2 77684.1 241899 0 0 141713.7 0 254732 0 260590.5 79412.5 0 69091.2 39653.6 93984 265761.1 196304.2 16814 67447.3 9451.1 0 309695.1 109604.5 183552.3 20680.6 322801.7 0 324736.9 51239.7 139182.1 55841.3 0 0 50447.4 0 157452.5 0 61917.6 62184 86466.1 124358.1 102032.1 75164.5 146859.2 70672 72180.5 113236.1 0 0 0 79278.4 428773 0 69796.7 0 91178.1 0 0 0 140491.6 99998 0 77416.5 716466.7 62423.6 0 0 0 0 0 58374.1 0 66615.6 924931 85080 158692.2 0 65373.9 116796.4 73597.2 0 0 0 40019.4 0 13506.1 470598.8 184280.3 31379.5 102205.7 99969.2 28914.1 0 0 61433.8 375691.9 0 60909 0 84848.4 51967.3 409524.5 219373.4 0 165397.6 32561.7 45446.1 983179.3 79411.2 55163.7 63654.9 56534.9 111857.5 45744.5 154666.7 0 14331.6 0 41425.8 214494.7 117708.3 50289.6 71941.1 0 185154.1 527600.5 0 0 0 0 617.4744_297.1 C10608 Palustrine 2M-H Unique NA 617.4744 297.1 4 617.7702_24.5 0 1654867.8 0 1111962.5 0 2501361.6 1090449.3 0 2065001.6 0 0 0 0 1270598.7 1037461.4 1358608.2 1530664.5 0 1804653.2 1883503.9 1049046.2 1366506 3336243.1 1639123.3 1455216.8 0 0 0 1481820.9 1063863.6 2414464.2 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67219.3 47923.5 47575.4 0 150931.7 72492.3 75468.3 222724.4 78137.6 143492.8 116680.8 93000.9 120482.8 78413.9 58047.6 207513.1 61701.8 35322.8 15533.2 70748.5 43982.7 69570.2 108515.4 111677.1 34171.5 80229.6 81514.1 141791.1 69328.5 88792.8 31488.4 65856.7 0 0 344460.7 13276.2 0 0 0 0 0 0 605218.9 58.7 0 15007.6 356628.4 0 131861.1 0 0 68355.8 10375.6 17049.8 104712.1 31664.7 57779.2 54488.6 31081.4 38828.3 35064 20388.4 28912.5 0 111745.5 221547.6 81907.8 129800.9 38728.5 68716 37975.3 54168.6 32201.1 29227.6 6703.2 0 75787.6 111393.2 207958.4 103280.2 97169.7 52991.1 114406.8 87318.4 114437.1 137435.2 79481.4 191787.2 133448.7 103834.2 298212.5 64902.7 107291.2 81646.5 33573.8 50603.9 12562.1 2800.9 1728.2 114558.5 38968 24267.2 31836.7 55098.7 64740.8 45089.6 45204.7 37871 31459.9 39628.8 41967 47363.4 28797.2 34038.7 37091.5 32069.9 50155.7 62343.9 41356.3 21472.5 56991.3 27141.2 0 0 0 0 564109.9 477231.5 58467 31230.3 88752.1 0 73884.9 26348 80089.4 0 66254.2 0 131010.3 75276.4 44922.6 73610.8 29393.3 47446.3 131574.6 0 0 0 27091.4 111828.3 19065.3 33511.6 63678.3 72281.8 143497.8 65710.9 169010.9 106234.5 83293.5 72452.6 44926.4 43271.2 0 47134 124446.8 98699.5 71397.3 42814 50816.8 71967.4 95798.1 43905.9 40395.7 19295.2 35339.4 37062.6 41790.1 43809 0 31686.4 29991.6 657037.7 80278.6 70418.4 34022.7 0 65439.8 31127.7 64879.4 19651.2 0 161611.5 0 0 61097.7 60330.4 54370.4 63190.6 27063.4 53103 50542.1 48288.3 0 0 0 0 45408.8 61750.1 0 0 0 0 0 0 45410.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566599.1 0 0 0 48826.2 45220.1 0 0 0 0 0 58560.8 618.9656_154.1 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate 2M-H;2M-H;2M-H Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 618.9656 154.1 4;4;4 619.0081_169.6 36645 36860.8 29133.9 43647.3 51149.7 58086.4 38852.5 120948.8 24849.4 77564.5 60793.3 36520.9 35987.4 20336.2 25679.4 13962.5 125135.8 45166.9 120041.4 52726.1 16645.1 59596.4 16287.3 64078.2 15054.1 39446.5 33787.3 33425.1 56501.5 49509.4 54772.9 101748.8 48804.4 41705.5 72267.5 43094.8 40372.1 37944.5 13165.8 128453.8 29868.2 240390.7 87003.8 18397 53204.3 70947.9 56651.8 30087.8 24343.1 323905.4 78782 15677.7 101180.8 78266.7 153629.1 37932.8 81891.7 121529 64018.4 23897.2 37264.9 96239.8 46204.3 186911.4 57923.8 54998.4 19829.5 7295.7 61443 42434.1 59469.9 16099.4 11575.4 0 41783 14840.1 18135.3 123727.4 21607.4 25755 186906.1 98965 54592.5 21526.1 85614 43334.4 33917.2 1289 129594.4 74431.5 7961.8 24609.2 31482.2 0 0 140181.3 40933.5 36165.7 12589.5 37651.4 18080.7 23943.4 24720.1 26422.8 86881.3 46599.2 73831.7 31693.7 42987.7 41458.3 35664.5 74421.3 44308.1 42443.3 44009.2 26912.1 43160.7 98808.9 40446.1 32740.8 45582.9 49011.4 176643.4 38195.3 56161.9 346637.3 0 76112.8 30710 36667.9 0 33744 66948.5 155710.9 0 0 67160.6 0 51545.3 39424.3 51367.9 25423.1 22585.2 68055.7 81568.1 118265.9 34216.2 62297.6 17245.2 135584.9 50865.1 38972.1 23171.5 75519.5 0 61139.1 0 28182.6 10026.9 20103.2 31922.9 30934.7 58820 51456.7 29783.2 27921.9 0 35928.9 47586.9 0 0 98127.2 13817.6 27476.6 50580 81247.9 30665.2 45285.1 91978.9 0 32249.4 39354.4 22827.2 35544.5 32896.2 65446.5 68920 72284.4 238249.5 19046.8 48769.4 0 285666.4 56836.4 110459.5 0 48671 75944.1 26258.2 39472.5 22668 15638.7 7319.8 43540.2 77881.8 58026.1 11600.2 18272 88095.3 33368.6 296607.7 0 84802 36597.7 33965.7 47762.6 26327.4 89018.7 231587.2 52932.4 87083.8 43277.1 4643.3 13532.5 34416.6 102835.5 54872 22788.9 77122.9 0 30377.6 20470.8 56619.5 57955.6 0 36553.8 29911.1 96478.6 120174.3 37472.4 95816.3 96866.7 72542.8 27853.3 19000.2 44113 68126.4 619.0081_169.6 - - - - - 619.0081 169.6 4 619.2325_51.4 92409.2 0 0 0 1507837.7 451884 824007.7 398461 798689.1 1766702.9 492975.3 718722.7 1738579.3 1555812.9 837799.6 358275.3 1520190.6 3416682.9 1275299.2 721055.6 2897940.1 885323.1 686322.3 646028.4 472482 0 0 210573.2 938811.3 563803 933354.2 508945.5 802457 2201229.8 1527412.4 698586.6 536380.6 559725.7 305294.9 2335250.6 804981.7 858672 2886602.4 467615.8 1071548.4 532647.7 453676.4 344925.9 163121.3 0 0 0 0 0 906476.4 1631631.6 1051997.4 806842 1951961.2 208647.7 684207.1 924132.3 1436823 840182.9 1419200.4 1569856.4 1047807 484794.9 2454048.9 1369570.4 658087.6 197773 886525.2 819317.4 91264.2 0 854746.3 1443174.9 2801188.3 1116222.3 1625284.1 874943.6 1171022.8 112437.6 1621568.3 1121579.2 2010095.8 643540.8 235770.5 0 484777.8 1104796.2 0 521161.9 353073.5 1696333.8 1806468.5 0 0 0 0 0 0 696831.9 1062838.6 666754.8 1601756.1 879311.8 593704 1513377.1 2037578.8 704932.3 4060219.8 748931.7 1054533.2 829151.4 1432770.2 860266.9 1060334.9 605191.1 2093957.6 1295157.6 669060.9 0 1083778.8 1408407.5 1091699.3 256485.7 545569.6 583131.1 369351.2 1721183.1 1094379.2 749700.2 509019.5 1844819.1 1342584.7 0 324844.6 485582.5 599039.1 1899712.5 1782721.1 307590.6 1055979.7 2441254.4 260273.1 280450.4 0 0 0 0 434716.9 936239.7 1244804.2 607387.2 433384 633122.2 0 758429 1297456.7 987980.2 478353.5 587444.6 1971654.3 5081163.1 673022.8 981979.1 743250.6 427713.5 677404.9 495485.7 1619446.5 324115.5 0 2190233.2 711474.7 884953.4 1403765.5 1100723.9 755077.8 927221.8 732447.7 1116872.7 768352.9 424422 1620897 471087.8 1101880.9 842844.1 751150.7 416595 955262.4 1088296.5 1757791.1 869784.5 436799.8 417109.4 0 0 137564.7 159071.4 2402671.4 517885.5 1198820.4 1382223.4 893817.6 657308.8 1085660.4 509097.5 295777.1 440766.2 983700.8 1158870.1 629972.1 878007.9 2042084.1 2825945.8 492097.6 1109604.3 2828474.1 882875.1 120244.2 174023 509929.3 790633.9 1183266.2 439166 787644.7 2054173 3312918.2 379159.5 497308.4 629704.2 0 703834.6 827476.5 797280 455047.2 740373 497708.2 1665886 1313033.9 0 0 0 0 619.2325_51.4 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M+Cl;M+Cl;M+Cl Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 619.2325 51.4 2;2;2 619.2902_169.4 6196118 5594156.5 7638145.7 7603272.5 6568528.1 8801937.2 11234304.2 10350955.3 6690409.8 9460200.4 10112779.2 6780542.4 7250726.2 5927662.3 7449060.7 4662009.1 5727051.5 12477677.6 19619158 6828511 8898553.4 7053941.9 5591138.6 10923424.8 4332962.3 7964892.5 11261594.2 18235517.1 6700218.2 9324534.1 9135710.5 15372018.4 5215728.2 4115127.1 12120073.8 5150356.2 12696912.4 4137273.4 4648090.7 11105683 4447514.2 8029151.1 12049897.6 6494250.3 9786912.2 10042539.4 5148597.6 4392212.8 10752523.6 10040365.5 6619625.4 7502502.1 7038558.7 9297431.6 20526298.9 9027248.6 12311998.3 7911530.3 6000760.9 10875598.6 6810793 13784176.4 8271507.7 16413845.1 6937765.9 6930551.6 7031107.7 5262778.8 6614412.9 5423696.1 13233848.9 4680959.1 5693801.8 4505607.7 9743184.9 9537162.7 4870392.1 4216474.6 10824317.9 11808064 9581713.7 8106843.2 4773288.8 5686324.4 14216137.2 8478714.5 15839792.5 5215156.4 9954718.2 4887044.6 5261516.9 8870847.6 5732753.9 4951004.6 6698026.1 10927937.9 4817101 8150468.8 8268185 9267958.3 9767921.2 7385898.6 9206551.7 6123992.1 11137923.4 9471673.4 4852699.6 9454674.2 5844047.4 8630957.7 6301164.6 13319013.6 7493499.2 6472521.6 9674512.4 4298475.8 8912846.9 6003810.9 16102802.1 11517038.8 10086934.1 9094859.6 7045359 8901619.7 6198217.2 8906768.2 10713462.6 10171142.1 4993821.3 10218636.2 2760558.5 6783518.4 5047843.6 17610519.7 3595311.3 9443958.9 7838531.2 4854393.5 10435281.4 7637338.7 9699676.8 9953919 12459493.2 3213527 16120025.8 12019380.3 10904224.4 12943956 7359508.4 8433090.8 11285767.3 7083499 8326002.4 9480667.8 8495554 9464358.7 6626530.8 7786326.9 5817809 7820571.3 7495854 10106354 6676970.9 7185414.8 11318576.9 22726492.4 5815993.5 5105256.5 7180888.6 3626455.8 4639856.3 6823753.3 5294008.6 8745895.3 7326841.7 16297976.4 6818710 8955128 7747139.1 3881716 7527000.8 9868251.1 5938374.9 8466909.4 4546702.1 6267178.4 12297509.4 8643564.2 5388376.4 7225243.9 8616880.7 5004724.1 15543835.9 9045586.7 12802996.7 3811467.3 11511412.7 13173448.3 11637444.3 8550964.9 10541353.3 10329955.3 8551064.7 12058533.8 10296524.5 9447883.8 8162798.1 7274774.7 10742068.6 3123436 4608886.6 2891814.3 10304327.9 5245134.8 5677734.2 8046301.2 18936979.8 9444762.9 5355173.4 8237927.9 13819341.8 7781876 11039893.1 8765505.8 7676291.9 17975912.5 5896893.9 3855013.3 8851988.3 6098892 9390627.7 4823277.1 8990985.6 8463208.1 3161461.8 6255210 4809888.8 16441771.3 4128322.8 7052600.8 8519221.1 8729551.2 11639144.9 9285658.3 6948126.4 9505862.8 6809785.9 619.2902_169.4 C09100;C16608 Caracurine V;Demethylcitalopram M+Cl;2M-H Multiple NA;InChIKey=PTJADDMMFYXMMG-UHFFFAOYSA-N 619.2902 169.4 4;4 619.4941_236.5 834446.7 494451.2 377927.8 482590.4 521325.7 583643.7 0 201982.7 0 1881982.3 1631518.6 0 0 279297.3 1247334.6 294344.1 861970 268869.5 362674.8 326506.7 344703.3 0 0 0 280884.9 470454.1 317974.9 286883.9 0 437511.2 510918.2 223052.5 280085.5 0 405072.2 323430.9 460198.4 274768.8 179473.9 596129 155729.6 420955.8 452265.4 417414.5 288710.7 332808.3 409638 225949.1 461960.2 592716.1 404931.2 740435.1 545158 423660.3 222677.9 48209 435751.6 418231.1 828257.7 126722.3 642389.2 692942.5 737171.9 288909 73868.3 804115.2 142720.3 162398.2 0 411603.6 306578.5 494441 217142.8 486069.9 400051.3 509501.1 0 850235.8 176243.3 1507058.6 139600.5 770687.9 522713.2 458553.3 0 0 0 72752.7 436758.3 0 0 78555.1 0 1135041.8 0 53802.1 772193.4 335406.4 557285.7 583824.6 385556.3 199712.3 385457.3 371110.5 57205.1 0 208212.5 329146.9 0 406234.5 159452.2 317881 460417.1 0 328159.3 0 807267.4 405685.3 346060.3 324678 0 615880.2 0 553624.3 0 0 1175369.4 597821.9 296897.4 0 0 1435412.2 338910.5 214009.3 0 820365.4 717699.5 0 230104.4 0 256829.8 301687.6 0 0 700013.2 0 740943.6 449666.5 500795.5 385479.8 100168.3 211337.4 0 223362.3 1045018.2 314406.4 543054.7 263297 268841.2 645023.7 141214.5 160896.9 0 0 606746.7 1451620.6 404140.6 462652.4 452730.8 0 0 88271.5 0 490705.6 774999.3 294955.9 0 0 670074.6 0 187103 0 0 316778.8 209961.4 167354.2 420598.3 0 0 702853.7 0 377272.2 666179.8 376616.2 0 229941.5 1048074.9 1262571.2 310071.1 232727.2 1100106.5 808994.1 0 0 0 0 0 0 56319.1 0 0 0 0 0 0 0 0 0 327732.7 0 0 0 0 261195.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441569.6 0 619.4941_236.5 - - - - - 619.4941 236.5 4 619.5482_29.1 3727251 768627 1075426.8 2443670.3 959648.9 1957016.8 1634584.5 2591329.5 1578535.4 1625206.1 1395676.4 1808371.6 2781052.2 1198799 1425730.9 12295176.5 1320775 1896359.5 1803368.7 2155227.3 2976096.7 1189479.9 3703883.9 2263970.1 2098635.5 2802405.3 2474618.6 995547.6 2050823.1 1876287.4 2777531.6 1727084.5 2477499.9 1441814.9 3159988.4 2113352.6 2269892.1 1909807.3 1951274.8 2229228 1978379 1890219.7 1674810.4 1949917.6 1086800.8 1604025.6 1355173.4 1227608.5 2153703.4 1085827.9 0 0 0 0 1659602.3 3583217 800314.6 3101015.7 2195060.9 1742506.4 4789025.6 2121315.2 1151384.4 1440917.2 3124008.5 1989198.5 1703617.8 3534749.7 4180498.2 2653556.3 4083335.2 4346851.9 2037718.1 3979262.7 576121 939900.4 565589.9 5481782.1 3155022.7 1837203.3 2502617.1 696863.7 3126751.2 1659352.9 872327.4 1251443.4 4620144 810884.5 1263476.2 1586053.7 944122 1712833.9 170680.6 1670453.8 3620474.8 1705865.6 4298745.1 1991152.7 574702.9 0 214847 1621112 1605360.9 10946663.3 1233821.3 1161217.2 2616799 2322161.2 2154137.2 1643455.9 2505833.9 967800.3 3339875.1 1779404.3 1857322.5 1532179.2 3675830.3 977767.3 1696349.3 1693655 2641961.1 3775937.8 1330420.6 2300254.2 1456071.4 2295139.5 3955114.5 1201452.5 2366681.2 1032553.6 954190.1 2934573.1 1791147.2 2591296.4 1108732.2 717042 1249750.5 0 3026099.8 860129.6 2112963.9 2433308.3 1006968.1 1761950.2 1006795.4 3089244.4 1879999.9 2473289.9 0 0 219154.1 60899.6 7722300.9 3652883.1 1325133.7 1720092.3 3379884 969194.2 2069995.4 4240489 1836383.2 3173527.2 1801475.7 2331092.8 3164303.4 2915077 1758855.3 771324.1 2692217.4 1864068 910369 2979203.9 1757799.1 1051992.5 1022977.4 2903700.4 1667193.8 2508752.6 3679094.2 7188027.2 1971011.4 821746.6 953157.5 1657233 504245.5 2201057.6 1889065.8 1744475.3 1035546.9 2354151.6 2426856.7 1800879.1 578757.3 2953682.1 2471023.4 1645258.1 2333307.8 1027824.8 0 0 469407.4 1105156.7 2671162.9 1396762.7 2058584.3 0 2447256.3 1669907.2 778733.9 3499103.4 4174390.9 5106414.1 2107207.1 1179263 1072860.2 2558681.1 1458325.4 1004214.9 1849179 3033824.4 1321387.3 1575883.3 1126899.2 0 1794102.5 3212712.9 1064185.7 2905997.7 2560277.5 3926014.1 462391.1 287217.4 3547273.3 1613835.8 0 6631869.9 1463221.8 3679874 2255894.7 3100485.8 3980215.7 3575777.4 2795953.2 639482.9 0 0 3037134.2 619.5482_29.1 - - - - - 619.5482 29.1 4 619.5673_294.8 20245.9 0 0 0 0 0 0 0 104212.9 1521711 368243.4 0 0 0 0 0 0 0 268900 252926.8 1747423.2 0 0 0 0 0 0 0 0 0 0 0 0 661115.6 0 0 0 59584.2 0 0 0 135561 542074.8 0 537513.5 0 0 0 0 0 0 0 0 20582.8 0 0 695723.5 0 0 0 0 0 0 0 0 0 0 0 0 419509.8 40579.7 0 0 0 0 0 0 0 0 0 122365.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83864.1 0 0 0 0 0 0 0 0 1701245.6 442499.5 0 0 591982.7 308612.9 0 58087.2 0 0 842270.3 0 0 0 0 0 0 123939.6 0 0 0 383593.3 0 0 176352.5 0 0 417907.3 0 156023.8 0 0 0 0 99598.6 648179.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110285.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619.5673_294.8 - - - - - 619.5673 294.8 4 619.5712_169.7 44436.7 65073.1 125440.8 109443.7 79477.1 148355.3 87530.6 168282.3 85182.6 110587.6 172823.5 80765.8 115968.5 62303.7 73552.5 55298.2 82257.1 113235.4 198076 149474.1 32027.3 106320.3 82227.7 115777.5 41638.9 108882.2 72926.6 81666.2 96968.6 143166.7 95142.8 154942.7 61206.8 32651.8 118245.9 45875 137490 24357.9 63039.1 166864.6 58228.2 125212.4 95689.5 91396.6 65057 74217 49783.4 56110.1 84736.5 99658.9 43911.5 74299.8 112464.8 49760.6 224139.9 111216.1 77674.4 78192.8 59026.4 87647.1 0 175406.6 141285.5 201872.3 112369.5 108347.9 82526.2 73255.3 0 69987.6 85440.3 0 51973.4 0 115695.1 94437.6 46151.9 31960.2 78207.3 127782.1 76390.4 108902.1 0 55720.9 139450.9 98973.2 140508.9 49436.5 138236.2 0 80641.4 84998.4 53511.7 0 46314.3 68579.1 63682.5 103779.1 68808 83350.7 30678.8 61358.6 82018.2 52869.6 91499.6 75357.9 78295.7 106523.6 41237.9 178849.9 62745.3 180222.8 79524.7 71603.6 67236.6 57521 86222.3 86218.3 98480.4 121047.7 74529.1 109750.6 97818.1 97266.1 99681.8 70744.3 111866.9 80045.2 69180.2 150368.4 0 96489.9 60987.8 241056.4 0 0 66490.8 0 106811.8 79117.2 109332.5 83982 119526.7 55683.9 195629.9 130618.7 107141.5 63077.8 88079.7 69462.8 0 66620.4 133401.1 63839.5 105601.6 83917.4 34528.6 82451.2 41968.8 81536.6 83666.1 106458.2 57546.2 66504.9 147772.3 0 0 82654.8 74672.8 59890.3 42105.4 60274 67926.8 124084.3 0 157368.4 77868.9 89560.9 99273.5 0 92888 128524.4 73328.4 155452.3 60356.8 87959.6 233054.7 93864.5 85416 79426.8 88453.8 88098.4 159260 75850.7 179580.8 0 0 0 46666.1 53753.3 76342.5 93160.6 76228.7 81774.9 87476.3 91787.8 67840.7 68496.4 79883.7 46990.5 0 0 110796.6 60621.1 74826.6 80346.2 177615.1 73337.3 57476 86419.9 143100.6 78179.3 102666.8 99296 121301.4 206477 0 63437.8 71498.5 0 83950 0 67832 96991.1 0 77609.9 83125.8 246432 69872 72237.8 77381.7 0 114050.9 0 92947.7 90694.6 0 619.5712_169.7 - - - - - 619.5712 169.7 4 619.6255_289.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34422.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62551 0 0 0 0 71759.2 0 0 0 0 0 0 0 0 151394.2 0 0 0 0 0 420649.9 177008.7 0 0 0 174765.4 0 0 140086.5 0 0 0 298217.4 193096.6 9518.2 0 15906.1 44591.3 58152.3 172311.3 0 117427.2 96037.2 98409.9 255942.7 73801.3 0 251173 234687.2 0 0 0 389079.7 177424 0 172422.4 0 0 151886.7 206540.2 115843.2 425988.1 0 283935.1 131476.9 244465.2 0 0 288571.7 179150.5 119200.3 156289.5 171769.2 180606.6 186973.8 0 189947 0 0 479385.9 0 376231.5 0 86287 87558.8 119363 402508.4 138856.2 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160671 465588.6 124515.6 63726.7 140661.7 317941.4 403906.2 322600.3 99403.7 352739.4 67568.8 213621 80161.2 366104.4 295276.4 272477.3 292054.6 751283.6 27712.1 48394.3 439340.1 0 0 0 124329.9 234669.2 144279.6 784143.8 92885.2 169362.3 143983.1 192282.4 106942 248527.1 83118.1 93723.6 207167 147594.8 199571.9 423167.4 329708.1 58126.2 77413.1 802686.3 0 0 108004.9 124199.7 85507.2 79327.8 0 76225.1 87767.3 211841.9 80588.4 79392.7 98194.9 116503.7 50200.3 66255.7 203552.7 123463.1 285716.7 75670.7 252842.9 61859.9 508927.8 354315.4 0 0 0 0 0 0 148698.1 112389.2 216130.3 46463.4 18861.8 143196.5 32658.5 492750 600454.7 348070.3 276907.2 41814.7 344122.1 320009.1 621343.4 69003.9 66521.8 229137.2 159229.2 0 222023.9 121453.3 237889.1 257082.2 72546.4 280041.8 67444.5 242546.1 223402.8 141862.6 42671.4 0 10415.3 0 500694.8 235952.8 121322.9 31209.8 231441.4 245046.1 68226.9 87958.4 0 0 0 0 61781.3 33183.8 107087.6 70325.5 226502.7 104846 66833.7 94132.9 97575.3 176889.7 295801.5 93129.3 86513.3 184469.9 592344.1 195343.5 69104 206768.4 292225.3 132294 327911.7 145013.6 164454 44322.2 762501.8 628859.9 55033.9 109733.6 43224.1 51926.5 103191.6 151203.2 90857.6 305036.4 59894.6 156171.6 0 305726.3 273039.3 216480.5 176904.3 123222.4 595944.6 193646.6 389745.4 0 36166.4 0 25605.9 0 0 594950.1 103885.5 357368 506048.5 396276.6 270217.9 38567.6 96704.9 102461.9 84949.2 388730 262560.3 604351 338769.2 356919.9 258854.4 0 81769 89013.3 250347.8 50973.5 0 0 25853.5 181483.4 444498.2 105667.2 59289.2 64326.6 214252.5 451946.8 108103.6 71206.8 0 60038.5 61872.8 65179.6 84225 37469.9 81639.7 312864.1 0 17130.3 27425.6 48590.3 54010.5 621.0014_19 - - - - - 621.0014 19 4 621.1261_31.5 0 60916387.3 58268278.5 52547785.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78265922.6 61434077.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40800836.2 30244544.2 107085027.8 90117203.6 146687420.8 130761249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61674342.6 94749805.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44659242.8 35197144.2 106365417.3 120309584.8 65371655.7 63447379.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50697989.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61025177.6 65540957.4 166808835.6 88963756.3 69888850.1 26817324.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86354044.1 33180043.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53784040.7 38627733.9 115329761.7 124629066.8 77469863.9 74631480.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100423134.2 104637977.1 0 0 0 0 0 0 0 0 0 0 0 6376036.2 0 0 0 0 0 0 0 34996201.4 33212240 54964989.4 0 621.1261_31.5 - - - - - 621.1261 31.5 4 621.1783_269.4 432894.2 0 0 0 307007.7 166529.8 154300.5 255374.7 142171.5 119947.9 0 223888.8 148147.8 233039.6 70567.9 75015.9 97404 78054.2 0 0 0 0 105590.1 34717.8 0 531895.8 0 94113.9 0 0 37270.3 694849 0 0 0 21063 0 0 0 23379 20508.5 0 0 0 182673.7 0 0 0 0 0 557114.9 482847.6 0 0 0 0 49082.5 36189 0 114880.7 0 0 0 0 0 0 0 0 0 0 517162.3 184682.3 0 0 0 0 0 0 0 0 125404.4 0 0 0 0 0 0 0 0 109494.1 0 245605.7 106000.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112522.3 0 0 0 0 0 0 0 0 239064 43775.7 0 0 0 0 0 25832.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607390.9 0 201650.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126527.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157951.2 621.1783_269.4 C10481 Orobanchoside;Crenatoside M-H Unique NA 621.1783 269.4 3 621.2134_53.6 0 0 0 0 125189.8 0 30589.8 0 0 79353.8 0 0 44349.8 21292.6 86007.3 0 82614.6 124293.3 288349 0 88661.3 0 47423.7 0 0 0 0 0 0 0 119191.2 0 8661.8 41538.6 0 193737.1 0 0 0 157184.2 791350.1 18656.3 42515.7 0 21981.1 0 0 0 0 0 0 0 0 0 79492.2 76386 51402.9 28304.3 0 0 759314 0 0 0 0 28717 0 0 67972.6 48673 0 0 0 0 0 0 0 210827.3 69427.6 0 0 0 0 0 43815.2 38832.5 87640.3 0 0 0 0 0 0 0 0 62190 62843.4 0 0 0 0 0 0 43987.4 0 0 84353.2 18396.2 0 64233 261374.7 0 274176.5 41343.2 103507.3 51770.4 0 0 11711.4 0 375420.7 91158.9 0 0 77712.4 107908.4 59761.2 0 0 21149.8 0 43736 0 0 0 212147.8 107673.9 0 0 0 0 167265.6 187397.3 0 0 44019.3 0 0 0 736373 0 0 0 59306.9 0 0 0 23600.2 0 0 0 129867.9 0 0 47755.4 108695.7 25002.7 0 44843.7 0 0 0 43989.9 0 0 71054.7 0 0 67197.3 57149 0 0 0 89878.9 0 0 0 0 52024.9 0 0 0 0 0 101417 0 0 0 0 0 0 0 74819 0 0 90330.3 0 0 0 0 0 0 73683 0 0 37571.2 108649.5 44052.2 0 0 66051.8 0 0 88594.2 0 0 0 782659.6 57411.8 86070.6 47309.5 0 0 30276.3 0 0 52372.7 0 0 0 0 61591.8 74067 0 0 0 0 621.2134_53.6 - - - - - 621.2134 53.6 4 621.2304_53.5 0 0 0 269290.3 395295.5 81314 169809.4 96764.5 297327.8 493123.9 208491.9 323529.2 329962.5 390873.6 709883.8 75216.3 274434.7 653389.5 376043.8 203481.2 490058.4 358537.8 141273.3 278046.1 43083.7 0 0 0 358593.4 186558.7 340665.4 141165.5 140578.5 388788.4 819212 162560.9 142670 135315.3 0 653817.8 279286.9 400074.7 755513 146816 366644.5 0 40460.8 97453.7 0 0 0 0 0 0 182087.4 445981 272018.5 320653 451949.2 0 3353.5 304333.7 636722.8 211590.8 259743.3 611897 328159.9 168327.5 634440.9 257369.2 166255.7 0 262939.8 124466.3 0 0 239989.6 531860.2 615382.4 340192 465297 347623.8 291217.1 108088.8 511018.8 236068.5 549604 43727.2 0 39947.2 55512.6 332707.8 0 51674.4 268041.2 480873.8 332632.6 0 0 0 0 0 0 264032.9 306409.8 142405.2 397672.4 255940 181453.9 379361 585407.6 168196.4 955333.5 240055.8 301004.9 279467.5 406662.6 264643.9 304571.1 170076.3 935854.9 412344.4 146571.9 0 287991.3 347699.5 314017.7 113189.5 159739 75720.1 102964.2 565752.6 346174.2 237401.3 128981.3 509624.6 395274 0 128642.9 158084.2 128134.5 437317.4 594586.2 84839.8 331268.5 742401.3 0 0 0 0 0 0 262071.9 379032.8 311588.6 166754.3 93038 140017.9 0 190222.1 332879.2 299874.9 125332.2 162829.1 728162.5 879495.7 181997.8 129645.4 147848.4 146474.6 180685.7 111166.6 521218.5 0 0 904987.2 190452.7 229870.4 486151.3 279541 125904.3 262121.8 210660.9 599887.8 160335.2 0 558342.4 0 270063.6 267897 187155 0 280662.6 306966.2 546068.3 198507.2 0 0 0 0 37113.8 0 503229.7 185451.9 340697.9 522531.7 255045.4 209040.8 368736.6 160786.8 74523.6 0 182828.3 422177.2 181859.4 284042 655281.5 724940.8 146053.8 339206.2 840014.6 284221.6 0 0 124239.3 269161.5 438677 71662.3 207768.8 595603.2 719784.1 223121.9 124248.8 163325.2 0 184197 197030.6 208437.2 35572.5 156623.7 198673.7 432867.7 503463.1 0 0 0 0 621.2304_53.5 C09322;C09398;C10629 Actinodaphnine;Actinodaphine;Cularicine;Acronidine 2M-H;2M-H;2M-H Multiple NA;NA;NA 621.2304 53.5 4;4;4 621.2948_169.4 450671.1 314389 397736.7 398067.9 354457.5 458002.5 329271.5 507660.4 359378.8 843613.5 834708.1 359656.3 504193.8 420090.9 511811.9 272230.4 317042.1 460567.5 1458446.1 506881.1 463785.5 508351.2 306664.9 406433.4 437566.5 576768.2 419570.9 532300.6 370534.1 846620.6 616409.6 796384.3 297375.4 249504.7 618124.9 392425.4 928676.9 309975.1 399027.7 704628.4 315731.3 520879.1 492447.2 636853 661826.2 490524.5 376106.9 290324.1 386409.1 464457.1 356677.4 337542.9 461674.4 457272.6 1200646.8 875024.1 500521.6 539607.6 302668.2 452629.1 461211.1 753788.4 589178 860873.2 471333.7 645544.7 672972.6 334853.9 307876.8 344948 942381.9 287839 459027.1 286519.1 453424 464101.4 210738.3 362050.3 398671.8 894426.7 471339.1 575753.5 299250.7 260127 605177.6 442166.8 585139.9 252640.5 548388.6 227377.9 360310.1 704000.1 410933.6 196595.2 267881.6 482206.8 458519.7 422591.1 607306.4 365361 330725.2 640171.4 408392.5 260702.3 740025.8 440144.7 400374.2 441993.9 315767 720170 314015.1 914811.9 379669.7 301379.3 504874.1 262963.1 389432.1 389469.4 466833.9 485324.2 431001.2 461646.8 423438.7 446385.7 519129.7 536704.2 506634.9 366353.8 855088.3 608655.4 123150.2 544819.1 583800.5 1082460.1 123973.5 685008.1 559851.5 0 478443 307976.3 593560 376122.6 441641.4 387428 1152356.9 523391.6 480018.8 490648.6 309086.5 381083.8 520517.7 416024.2 463046.3 344912.5 661099.2 349992.1 258284.3 360736.8 282084.9 375963.7 360416.4 464177.1 304488.9 407172.4 540751.1 945227.5 222239.5 300920.1 338805.1 322868.7 375910.4 380134.2 299540.8 477388 587732.7 599059.3 349779.2 529679.4 574100.5 398169.6 395885.6 706751.9 356972.7 1006120.9 373194.2 833316.2 1109776.5 556028.4 528271.2 347279.1 427629 343377.1 1090920.5 332002.9 666639.1 482977 592889.1 601156.9 375933.7 374887 698637.3 452418.2 582764.6 573020.5 581456.7 820964.1 583620.9 345985.3 662012.2 230806.5 195740.1 213848.6 489881.2 455848.8 509184.4 569791.5 1287618.2 578051.3 312900.2 401673.6 902125.1 586217.4 438129.9 441636.6 518854.2 817264.3 312627.6 326080.1 378017.7 257790.5 508562.7 300573.6 386696.6 451244.4 274461.3 386095.4 423902.4 889444.7 337311.1 375303.6 362652.7 350087.2 525589 480153.3 453188.6 412989.7 464307.2 621.2948_169.4 C02334 Z-Arg-Arg-NHMec;Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide M_[-0] Unique NA 621.2948 169.4 2 621.3052_173.8 1097276 1132260.7 1154976.1 1173677.5 1296271.2 1379834.1 1755579.1 1896507.5 1326048 1017177.4 4469680.5 1057645.9 1200788.8 788667.8 1635079.2 767768 898693.8 1643643.5 3838788.8 1712716.9 1514416.9 945477.1 1635296.7 1454079.3 722813.3 1209747.2 1232291.8 1509414.6 902916 2286209 983368.8 2078562.6 775481.8 751332.3 1491327.7 752038.4 2166143.4 699910.6 1864751.7 1719116 922514.9 1227498.6 1737985.9 1406171.8 1069006 1557206.4 830101.7 1321764.4 1115470.1 1063363.6 1311399.3 1148508 1125538.9 1134766.6 2001283.6 2668481 1060177.8 1171866.4 1333000.5 1049253.6 1361833.5 3121557.8 2423793.4 1955291 1378986.8 2455896.6 1362734.5 873260.2 1423793.9 917111.6 2926326.1 1013080.3 557066.4 371706.6 1142634.1 1124558 814164.8 1117663.6 1544064.9 1466524.5 1640446.2 1321986.8 815439.5 1282276.2 1340932.8 1225046.8 1280156.8 665784.2 2380835.3 629141.4 1309022.4 3667944.4 1023818 493274.9 1313672.3 1634516 1063083.8 1089620.6 1040512.5 1180571.6 1325064.4 760320.8 736090.7 530170.9 1819195.4 1563730.1 1311532.5 1302960.9 2257731.4 1448058.3 2000525.5 2342171.1 1739683 1368340.7 3507195 664062.1 1175532.1 1461186.3 1294959.4 831474.9 572138.3 2314612.1 1759044.3 812927.7 1086299.2 2290234.1 2065177.3 2222346.7 2550403 1838579.1 908836.1 834809.1 1490126.4 2910862.2 537457.8 1412573.1 1682023.1 86303.4 876221.1 1720447.4 1464949.5 1749694.6 679163.6 904837.7 1904309 1723388.4 959512.8 930879.7 800434.3 1538774.7 1163231.1 973370.5 1828942.2 1187352.7 2053789.2 1433064.1 1030678 803054.7 646091.9 957544.1 808215.4 1468267.5 1645204.7 1475217 1195465.6 3116823.7 1022404.9 2172700.9 949101.6 1898044.7 883609.5 1152670.9 699620.8 1121228.9 1336796.4 1218955.5 1420176.4 999550.4 919874 668708.1 1106754.6 2253880.1 1674320.1 1207331.1 1189909 1944575.9 4365053.7 1337130.7 623220.6 1056117.2 1411165.1 933674.3 3194565.6 1318124.9 1859243.5 948244.7 1399351.7 1361049.9 1193465.4 1050145.6 1036212.4 1046676.4 1170641.8 1845285 1915293.8 1324029 1485533.8 750285.6 1502735.7 909626.6 548529.9 587701.7 1293517.5 1204437.5 1825425.5 958141.8 2428387.7 1154702.4 730000.7 1334841.6 1742394.5 1883389.9 977971.3 980648.5 2178990.5 3027101.1 1342310 1231008.4 1447786.3 810210.8 996696 929660.2 1104161.2 2028172.6 0 749187 1335580.4 4606518.3 1219512.7 1254323.6 1309658 1906874.9 1943969.9 1021356.7 1331588.4 1089875.2 1357634.8 621.3052_173.8 - - - - - 621.3052 173.8 4 621.4029_182.5 0 0 0 72379.6 0 68607.1 50693.2 356811.8 79545.5 0 0 78429.1 0 56279.1 18885.1 0 0 0 0 0 0 77082.6 27493.9 65058.4 0 0 0 0 70273.2 0 0 4433.5 0 0 82110.8 0 0 15821.1 19615.7 0 119465.7 96482.9 182597.5 0 10192.6 65554.1 0 1037040.9 0 156279.9 215385.7 0 61312.4 58742.6 53286.7 90697.8 0 0 51317.2 60980.4 0 0 80807.9 65045.1 0 0 56008.7 0 57032 0 0 0 0 44081.5 48104.8 48269.9 0 62282.4 0 86085.9 73635.3 65791.3 0 55595.2 58705.6 51835.7 46292 0 57932 1445322.8 72865.9 0 52301 107126.5 121983.2 0 0 50457.2 0 632384.5 0 25228.7 207345.6 9014.2 0 0 0 0 9533.7 0 0 15206.5 0 521996.4 0 0 35349.9 0 0 6227.9 4346.8 0 1143460.1 24520.9 73383 68599.7 0 536371.4 0 0 42595.5 0 0 23414.1 14362.7 0 0 0 4556.6 105209.2 0 0 0 117354.3 0 33109.3 156130.1 37390.6 43019.9 0 30139.3 168205.2 78098.2 0 0 40789.4 0 22439 15750.7 73210 19444.2 119809.9 40914.4 0 105685.7 0 0 63458.3 0 0 0 22185 21655.1 68843.4 0 0 25578.4 53375.5 0 0 0 451824.7 76192.3 0 46387.4 1330852.6 0 64378.8 0 0 44367.5 0 99441.9 42758.8 0 0 102931.3 0 225390.2 772464.3 0 0 0 90737 52016.9 0 0 0 0 0 0 0 35556.4 0 0 24558.4 0 309413.2 0 0 716358.8 0 54941.9 0 0 0 0 0 241854.8 0 0 0 0 196393.8 0 0 0 0 0 143450.6 0 0 0 0 135752.6 0 0 621.4029_182.5 C17024 Mosesin 4 M-H2O-H Unique NA 621.4029 182.5 4 621.9986_19.1 88627.2 0 0 223478.5 398359.4 509983.5 130881.9 497923.6 455825.6 448345.1 275680.9 563631.3 477331.8 395622.1 238761.6 352427.2 369881.1 484372.4 254118.2 331424.4 570287.2 765841.1 278887.2 415870.9 444322.9 105241.2 24986.2 357504.6 387491.2 420142.4 130643.6 429813.4 630193.7 360943.2 329932.5 249920.8 148773.1 362624.7 381498.8 380875.9 171459 327930.5 457538.9 326784.3 205509.5 321269.6 413361 329622.9 212166.5 246414.2 0 0 0 0 299246.8 241153.3 338858.8 304894.7 321531 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1191252.4 784864.2 789522.5 0 1016435.3 1589133.9 1093110.8 916888.1 360137.9 588680.3 0 1134987.1 1063068.6 1035009.4 961499.2 1253100 634291 608046.8 1416503.2 0 1183903.5 1084299.5 1006114.7 1173928 689361.5 373926.5 0 4984367.6 5158986.9 3867526.2 3478146.8 1544674.2 2452230.2 626114.9 1234517 871292.6 555680.9 678432.9 1482948.3 456913 565049 495375.7 0 667530 0 0 506992.5 0 0 0 0 1174396.2 0 0 2326372.6 952500.9 494528.5 1354215.4 776688 584827.9 675705.2 0 3679538.3 0 795869.6 0 1884770.5 1878989.4 1119568.9 0 737628.7 479183 0 1314148.9 1550521.3 2385265.5 2140247.8 4958452.8 623.1576_229.4 C01576 Etoposide;VP-16 M+Cl Unique InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N 623.1576 229.4 4 623.2926_205 0 0 0 0 203846.8 0 0 0 0 0 0 0 0 0 0 0 273070.8 0 0 0 0 0 352805.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71497.6 363365.6 0 567944.5 202138.6 0 0 0 65595.6 0 345408.4 277848.8 0 441129.2 0 0 0 0 0 392727.1 427468.9 0 0 0 222776.8 0 192911.6 0 47478.4 0 0 122414.4 248429.4 532350.8 0 0 0 148698.7 0 0 0 0 0 99401.7 0 0 0 0 0 116273.4 0 331487.6 0 0 0 0 0 0 0 0 0 0 289757.1 820577.5 307946.7 0 0 0 0 0 0 137128.2 0 0 0 218042 0 297572 256574.7 200787.5 0 258107 270712.5 0 0 0 0 151223.2 222929.1 0 0 0 0 0 0 220473 0 0 0 0 113526.7 0 0 0 0 209160.1 0 0 207362.8 0 0 0 293313.1 0 188000.1 267003.4 0 0 0 0 0 0 0 0 0 149224.4 0 0 278227.7 0 344702.1 0 194952 0 0 0 809247.8 0 0 0 0 0 0 0 0 0 261481.6 0 0 202438.6 422442.3 0 0 134927.3 0 0 361172.4 380377.7 584015.7 245168.5 281164.2 0 63734.2 0 0 0 0 359648.5 130561.5 316300.8 0 97822.5 0 0 0 0 287812.6 0 116848 0 125530.2 464486.9 0 0 0 0 0 0 0 0 623.2926_205 C13660 Piperazine citrate M-H2O-H Unique NA 623.2926 205 4 623.3064_175 48260 0 0 0 51865.8 53450.4 268174 360422.8 0 0 161263.5 65420 56513.9 0 0 0 44189 66273.7 61077 0 0 0 277212.8 0 40998.3 0 215474.1 69336.1 0 94950 0 90840 0 0 50691 0 0 0 55252.4 0 62367.8 0 0 0 0 0 37274.9 0 0 45341.9 0 0 0 0 95225.9 123451.4 85323.7 64200.9 104520.6 0 257561.9 342360 134398.1 76029.1 57281.4 39527.1 0 86092.9 59939.3 0 140222.1 0 0 0 29942.7 0 0 0 72108.6 29722.3 84052.4 169395.7 0 0 66330.2 82655.4 0 0 28736.3 0 0 170874.2 0 0 47442.9 71310.5 0 0 1167.9 0 72909.6 0 0 0 62659.6 42665.9 177793.3 173775 128419.2 0 0 128842.7 0 0 123989.6 0 43834.4 0 0 27984.6 148826.2 0 210780.6 18603.6 75996.4 0 0 111993.9 191262.5 35959.7 0 0 102263.3 353554.7 40206.9 0 44948.7 22641.2 11179.8 128943 0 32581.8 14593.3 0 64547.7 167976.2 0 0 0 0 48408.2 0 254216.9 0 0 58793 0 72257.5 0 33233 0 0 59524.5 0 0 296700.1 0 114953.3 0 14099.7 0 55920.6 0 31092.2 0 0 0 0 0 0 38113.6 68285.9 204321.6 0 0 57165.1 143915 96766.9 0 41076.2 0 0 177300.8 66793.8 97141.9 0 0 0 0 0 0 0 0 94815.7 0 0 70307.3 0 113690.3 0 0 0 52822.1 0 114967.5 0 72882.9 64638.2 0 52438.6 0 0 0 0 83504.6 238644 0 80598 71107.4 0 0 0 0 76187.8 0 11628 0 355771.6 0 0 0 60146.3 100604.6 33777.4 0 0 0 623.3064_175 C09419 Dauricine M-H Unique NA 623.3064 175 3 623.3162_177.3 296325.6 568602.5 333765.7 1166654.2 825856 480018.3 647776.1 733912.3 650796.1 470664.9 1074081.8 311622.2 459525.5 865470.5 728372.8 0 150040.5 816494.3 741773.7 724664 130467.9 622761 624553.9 646806.3 111630.2 0 428284.1 679515.2 652009.7 1101298.3 565046.7 829013 595639.3 239316 614252.7 0 529776.2 436509.5 563928.1 0 351781.8 424808 994005.4 707668.1 0 644992.4 38196.2 778885.6 528506.7 278016.6 1135776.7 0 0 693835.4 748448.1 1381779.8 429510.3 345783.5 628068.8 0 489532.3 1234924.1 1338650.1 770580 476923.8 393862.7 700897.2 387201.5 594847 0 1080584.7 659775.7 0 0 357007.5 409095.5 0 321736.8 747966.2 528834.2 592770.9 490317.2 279583.4 718194.3 442416.1 481866.3 584944.2 0 330444 415020.8 0 816961.5 0 244063.2 743003.1 453381.5 443124.2 475449.3 349257.2 533062.5 615420.1 477358.7 557280.4 298935.2 379352.5 475205.4 658168.9 505801 806549.5 0 1205830.1 880268.7 781121.4 0 834660.1 342767.9 229824.7 669360.6 0 419295.7 208549.9 816363.2 869569.9 288328.7 484398.7 1113622.8 929165.9 699787.7 771954.5 488560 476221.5 0 586257.8 1166345.4 339265 459339.5 454118.9 0 402303.5 883598.4 565407.9 125096.5 325239.2 400581.3 430963.9 970246 763597 575559.3 220695.8 0 376771.2 486551.7 892467.5 492263.2 0 475076 593246.9 153438.4 0 233907.4 0 1136823.3 508196.7 833602.2 0 776628.6 0 798040.5 781420.6 408523.4 477393.6 526298.6 346305.3 477523.9 744725.1 723075.9 567961.6 504311.6 0 384876.4 470705.4 382788.1 886085.4 806103.5 0 281127.2 974875.7 596716.7 0 188602.4 579826.1 311251.3 1399555.1 244104.4 633862.2 0 875467.7 543500.3 646480.9 0 677913.5 538424.8 599731.1 791679.4 1011811.7 0 357070.1 0 619510.5 0 233401.5 254979.1 459090.5 0 608027.1 0 608132.3 455550.9 755902.9 417799.4 583089.1 740071 0 0 854059.1 1229672.2 0 577601.5 440160.1 298014.8 416493.4 618229.3 543990.4 623127.1 0 172128.6 621680.1 1542194 0 479043.2 318801.6 502514.9 389326.9 318367.3 737998.8 650921.1 668623.3 623.3162_177.3 C09419 Dauricine M-H Unique NA 623.3162 177.3 3 623.3262_187.2 212184.3 134764 415413.6 0 0 199847.9 275757 237708 255098.5 0 497428.1 129747.1 159312.1 0 232217.6 0 124351.5 0 317415.5 337899 617029.5 0 0 141829 142178.5 1073049.7 237830.9 196384.9 1201970.1 484160 0 287568.8 0 584065.3 0 0 156127.9 0 188877 0 206308.7 138843.5 332866.1 0 0 0 101386.3 282155.6 274598.5 127696.8 0 0 0 0 192357.5 456189.3 0 75215.6 115055.3 0 0 234301.4 414565.1 191186.9 0 0 0 0 156537.5 0 267136.7 0 0 0 104480.1 145713.3 0 570557.9 0 149992.6 188909.5 112697.5 0 626112.6 0 50182.4 344476.9 690346 51905.3 0 669860.8 151619.1 1126846.9 0 197281.9 0 0 0 0 631014.7 0 0 0 343163.4 404853 0 0 0 0 1072435.1 0 0 0 0 0 0 0 0 0 0 0 0 0 718652.7 0 106905.2 0 667568.4 0 0 0 775968.9 0 0 86169.1 0 85245.2 0 559770.6 101876.6 0 0 0 382892.9 82004.5 210164.9 468889.7 0 228088 0 0 124662.5 0 0 0 157910.5 0 0 0 153636.7 650740.9 0 168749.7 0 697015.5 0 1057713.4 226756.7 0 131424.5 127522 147912.1 0 148029.9 0 171927.2 143776.4 0 761325.1 0 0 0 0 0 0 191136.8 257586.5 0 0 142490.7 335521.1 151427.2 347636 140166.3 202853.7 900545.2 0 0 0 486451.7 0 0 0 167230.2 0 0 0 0 0 0 67779.3 0 0 546836.7 0 407668.9 60554.6 0 0 85720.1 0 0 0 0 0 118030.7 1066488.4 0 0 89335.9 0 0 0 0 0 383068.2 0 339765.2 562192.7 0 0 83850.1 0 0 0 0 0 623.3262_187.2 C11956;C11971 Avermectin A2b aglycone;Avermectin B2a aglycone M+Na-2H;M+Na-2H Multiple NA;NA 623.3262 187.2 4;4 623.3373_214.7 4047142 3419383.8 3506079.6 3270474.4 2298637.4 2648673.5 2122243.9 2873328.2 3264498.7 2904270.8 3129569.7 2296047.6 2693309 3390467.8 2987154.8 2685159.1 3028567.2 2600185.8 3796557.3 3187976 2476511.1 3060034.1 2870539.2 2865104.8 3211195.7 4217774.4 2238125.7 3084619.8 2865497.9 3447071 2761130.7 3177912.7 2402255.2 2579723.9 3124956.9 2544914 2926609.5 2777531.8 3690757.1 3642022.1 3119306 2652883.5 2355988.3 2763965 2596287.5 2958824.1 2781937.7 3110332.5 3269789 3056928.6 2725109.7 3295796.4 3522555.7 3300525.9 3324045.5 3189893.6 2300211.2 3038444.8 2501118.8 2115768.6 3632810.3 3166180.4 3085880.2 3113382.4 3699389.3 2854300.3 3261298.9 2431833.6 2215292.8 2564254.2 2910740.1 2551548.4 2636158.5 2366523.4 3775241.5 3446064.6 3073180.8 3052841.5 2796147.4 2782259.5 3141753.9 2944822.1 3331890.8 2712447.7 3169453.9 3394213.2 2805040 4011664.2 2577615.6 2257341.5 3558368.6 2737294.3 2504641.8 2596161.4 2556324 2595035.2 2639321 3301931.1 3220344.7 3399969 3069518.3 3203529.3 3214639.6 2432461.9 2474486.4 2507993.7 3049492.8 2625105.2 2698067.2 2930138 2645604.7 2486451 2464912.8 3279544 2450628.3 3003186.1 2991588.4 2563902.8 2882860.6 2568652.2 3772676.1 2978527.5 2840286.6 3291809 2592900.4 2893428.5 4232295.3 2649238.2 3049061.9 2891127.6 3073965.8 2391833.3 3361179.7 2469958.8 2544477.7 3712066.6 3187511.1 0 2640089.6 3385577.5 2898893.1 2646966.2 3619640.1 3485990.1 2853069.2 3800023 3511776.8 3679683.7 3385102.8 3477349 3636648.8 3236200.9 2802759.7 3248134.3 3438308.8 2846902.1 2691858.1 2875046.4 2444946.1 2825658.8 3123746.4 3064317.5 2756602.1 2183840.5 3528710 3313476.1 2180871.6 2742228.1 2358132.5 2482282.4 2171503.4 2512283.5 3186621.6 3942800 3033335.4 3430075.5 2299954.8 3608297.1 2994799.7 2698621.9 2296355.4 3071516 2675897.1 2730365 2651272.6 2514004.5 3656564.4 2567937.5 3576246 2484686.9 3437563.9 2549028.6 2997490.6 2755126.4 3183468.6 2935404.9 3517853.5 3547101.5 3179539.4 3455260.3 3588367.3 3303346.2 2897623.5 2103917.3 3207546.4 3280434.1 2646017.3 3294354.4 2835887.9 2543384.8 3228670.4 2711472.9 2744040.3 3344822.2 3139182 3026077.4 1810401.8 3416536.7 2778045 2852593.7 2635093.5 2582536.3 3677723.5 3432146.3 1991408.7 3139407.8 2804527.8 3243590.2 2222230.9 3178032.7 2962188 2791574.7 2834411 2165361 0 2408322.2 3438323.2 3294432.7 2503883.2 2453008 3746961.9 2868392.4 2690080.1 3349067.6 3337589.6 3180475.3 3155417 623.3373_214.7 C09120;C09524;C09929;C09979;C10436;C20211 Jatrophone;Broussonin C;Garcinol;Xanthochymol;Centrolobine;Yakuchinone A;Yakuchinone-A 2M-H;2M-H;M+Na-2H;M+Na-2H;2M-H;2M-H Multiple NA;NA;InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N;NA;NA 623.3373 214.7 4;4;4;4;4;4 623.9956_19.1 382546.2 127623 0 1258459.8 339814.9 862792.2 272345.5 320100.5 517657.7 251199.4 458118.2 489622.8 487670.1 444200.3 420585 663493.9 540243.4 478248.4 286463.6 455568.4 701059.7 795677.4 347505.1 562202.8 412743.2 303334.1 330673.5 387635.7 624569 525314.2 480806.3 417440.3 472952.5 421127.3 804897.4 335180.1 429154.4 497501.2 560303.9 901155.9 369615.5 340146.6 240518.3 351275 248795.4 419909.5 430392.2 134040 100228.1 500457.8 474727.3 0 0 0 486894.7 277267.8 884370.6 558797.1 446387.4 518448.3 735461.4 609712 442342 494362.8 550969.8 583901.9 283490.7 648188.3 537847.2 481019.7 461490.7 431943 462570.9 428470.7 0 0 488541.4 683412.2 708974 405514.3 604810.9 565487.4 413720 532054.1 330636.2 401577.9 354497.1 411623.7 546780.4 262704.6 364572.6 374364.8 361421.9 400775 284536.5 313940.3 532004.6 0 0 0 1270482.6 369943 33923.2 389780.9 476319.6 386407 453273.2 272197.4 468730.9 374757.9 499464.1 1324760.7 394061.1 396095.8 440473.2 576093.6 521390.7 353927.3 381810.2 355201.5 370960.1 646854 357429.4 63680.8 427032.4 360898.5 422333.8 377850.6 498145.4 381913.3 367586.9 394609.9 1166286.1 445534 359791.8 387767.6 366578.9 0 360025 372614.4 448748 317468.3 474574.1 342366.8 383020.7 516136.5 0 0 0 0 867400.7 383451 532041.4 448533.7 807297.8 324678.1 366601.8 405383.1 389526.6 562285.6 237652.6 1011918 390575.1 486186.5 454418.4 546228.2 321043.2 408800.9 657910.2 527668.9 325110.1 516831.7 607015.2 647767.8 270672.4 528491.8 460217.8 235932.5 418519 441383.3 539152.2 413970.5 473587.2 399150.9 432140.5 382966.3 374200.5 413122.1 463617 563415.5 422451.8 581329.5 368409.6 381248.5 461535.5 400295.6 519934.6 0 249925.8 191920.1 2036019.2 316112.2 581714.7 430672.3 386566.3 439121.5 468921.8 446423.2 423234.1 467166.1 403481.4 415085 445225.3 396441.1 440138.1 418833.4 407366.5 405376.3 431233.8 419697.2 416630.4 434626.7 0 0 422138.9 487223.9 438081.6 433217.8 430598 443763.8 471298.7 386031 392343.2 406165.1 0 420555.5 367231.4 431685.9 418770.1 408319.5 426133.6 403306.9 410320.3 367771.2 389542 372329.5 413809.5 623.9956_19.1 - - - - - 623.9956 19.1 4 624.1602_229.8 290941 324687.8 134292.7 97928.2 435007.3 461934.9 340924.5 366717.8 410367.4 104511.3 204249.5 162631.3 202555.4 432143.7 196187 158556.7 303913 640289.8 139016.6 148193.6 293629.4 167234.5 673131.3 129713.7 205140.9 292555 508682.2 113610.1 0 2355215.7 168190.2 177615.3 123703.6 91616.8 0 285794.3 121307.2 57525.8 114299.8 154471.2 159151.3 0 0 124962.7 127335.9 90812.2 692593.4 87324.4 256299.4 532694 1031484.9 603084.7 803429.3 314101.7 386131.2 255509 213494 229628.8 157215 318124.4 98560 345192 143867.7 284162 187843.1 163895.9 0 101995.4 852548.1 2064277.7 261151.8 810017.9 78445.9 0 0 198723.5 72464.2 0 83590.3 0 494938.5 63736.1 218982.3 87368.3 56932.5 0 0 53237.4 63897.2 386254.3 0 537312.8 185970.7 0 0 0 127943.3 211134.2 81325.2 115838.8 274205.1 0 10144.5 0 0 485586.9 0 0 0 0 0 0 0 11639.8 0 0 0 0 0 0 267542.6 0 0 0 0 0 0 0 0 399379.1 0 0 0 0 0 12803 722318.7 0 0 0 63470.1 0 348002.3 302076.4 563004.1 0 196565.9 495924.6 531214.6 753163.8 0 69477.2 317242 0 0 36416.8 370032.5 1013122.8 127023.8 0 23755.1 0 187518.6 797108.4 0 0 60975.4 0 0 0 0 1311782.4 0 0 255620.9 310879.7 0 0 0 0 0 0 0 0 455555.9 0 0 425371.6 0 0 275379.4 267991.7 121792.8 0 0 0 512914.7 521190.2 219580.8 63186.1 0 161292.4 0 0 0 0 470589.9 139085.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115075.4 0 0 0 0 64856.4 0 0 0 0 0 0 0 848175.2 0 0 94026.9 1029403.5 30038.2 1023856.3 287130.4 624.1602_229.8 - - - - - 624.1602 229.8 4 624.2918_214.6 399572 1631358.6 1079901.6 981918.5 648859.9 0 372393.7 363774.6 304608.3 0 0 348080.3 347233.1 366995.3 368045.4 309138.4 420817.5 420341 0 0 321084.2 509473.2 373767.2 358142.6 344994.3 957217.4 950623.2 479529.5 351093.4 0 413245.4 363549.4 379127.8 692928.1 169323.9 418467.1 353232.7 349480.8 403975.6 374255.7 316327.4 0 372740.4 366306.1 313056.2 323808 355860.1 341340.4 1195547.5 1405755.6 1360969.1 1649845.8 859936.4 880933.5 323975.3 329520 298542.5 309594.8 369219.8 1617514.1 360890.4 347465.2 400402.7 315739.9 333025.2 361104.8 568836.1 372259.7 326859.4 385736.4 0 435039.4 357776.7 348193.2 893246.3 883913.7 369414.7 364451.7 371450 381756.3 244755.7 0 367528.6 343217.9 310401.8 330258.2 320926 391565.4 0 473564.6 348614.9 495149.5 1463602.4 359286 364303.3 346205 436834.8 889734.5 877520.9 1350946.1 1347592.2 946416 847556.4 616633.8 0 762424.8 335164.3 622876.5 652987.9 333687.6 308225.8 0 0 327464.9 317162.7 293389.7 243807 482414.2 274625 312290.4 322341.9 290571.2 282099.7 922935 212922.8 337935.1 367862.6 309881.8 296456.1 262465.4 704878.2 414535.2 353482.3 0 1159602 333209.1 0 0 631779.6 293625.4 292784 246924.8 442598.2 555519.6 0 0 1086510.6 996710.1 1797618.1 1542451.4 1135925.8 836397.4 442090.1 349022.5 396964.2 286642.1 249978.1 302620.1 421990.2 263592.2 875067.1 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399675.8 373646 0 0 0 99848.1 115976.1 221318.9 449583.1 378282 223788.9 532748.5 99171.8 207035.3 591065.7 576279.3 195455.5 713289.3 243777.9 401155.2 582207.2 394592.4 296376 432812.3 459551.7 533790.6 278593 398951.6 563499.6 177135.1 460828.9 266676.3 608067.8 267957.3 595184.6 432387.8 206431.7 475564.9 325646.5 468957.7 406581.3 220500.7 119091.3 0 433192.9 476329.9 180831.4 376316.2 346903.9 705541.1 436053.3 227092 0 0 0 0 460317.5 30451.2 307475.8 257927.1 227746.8 296356 280934.4 276541.5 223251.4 256743.9 296059 192787.3 263550.4 230734.1 388951.7 331333.9 141138.6 165866.3 271810.9 236307 1770866.9 370664.3 0 0 291397.3 256818.8 470417.7 206110.1 239744.9 433697.8 256049.5 160014.9 212193.9 232626.4 0 232234.9 183012 228557.4 154802.9 217650 963775.1 131491.4 211687.4 112644 253201.5 1574425.9 332268 624.994_19.1 - - - - - 624.994 19.1 4 625.2236_180.8 0 0 0 0 0 0 7771.5 0 0 17540.2 0 0 0 0 313942.2 0 0 0 0 0 0 0 0 0 0 367148.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55951.9 76084.3 0 0 0 30384.1 0 0 0 75269.2 0 45926.3 0 47093.3 0 43595.8 0 0 20501.5 0 0 0 0 53519.8 43888.2 0 0 37262 61027.8 31269.8 0 0 0 97270 0 90679.8 128687 76878 0 0 0 29753 0 0 0 0 30985.3 30611.6 0 0 0 0 0 0 11802.2 0 0 29429.6 1498.5 4772.6 10655.4 152882.6 6383.7 0 12059.1 0 43467.2 7810.3 14765.8 24183.9 8068.6 107102.7 0 4661.1 0 8412.7 0 6572.1 2868.6 1512662.5 16900.2 23450.9 15710.8 0 0 9572.2 10289.9 83642.9 0 4400.2 5681.2 0 10922 33574.2 21919.8 0 4331.6 0 0 48938 0 0 0 0 0 0 0 3315.3 59401.1 0 262 332437.1 0 0 41235.6 112395.7 39425.7 15833.5 0 0 4621.6 0 10734.2 316387.8 0 0 0 0 47663.4 3764.5 20106.4 104162 190302.9 6552.6 0 0 0 0 19187.1 0 0 17064.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52439.2 0 48134 0 0 96902.5 0 11154 0 0 0 0 0 4396.6 0 0 599618.1 0 0 5106.2 21947.4 32398.2 87371 0 0 4196.4 0 0 73536.1 0 0 0 28259.8 96200.6 0 0 0 0 42287.9 625.2236_180.8 C20137 N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M+Na-2H Unique NA 625.2236 180.8 4 625.2308_160.9 106241 0 0 0 311204.2 21446.7 259737.1 25254.5 392353.5 64557.7 19387.1 368661.5 177518.9 561408.4 1541653.2 69056.2 181122.4 378853.3 8161.7 0 36048.2 138372.6 206887.9 213976.4 243140.9 0 0 0 72994.2 64858.9 196589.2 199439.4 0 0 440587.4 0 5702.7 32026.5 259433.7 47462.3 195937.2 424757.9 1007773.2 97774.5 151813.6 54153 0 114005.4 0 0 0 0 0 0 33224.9 109959.2 63217.8 211940 325013.6 0 56419.3 0 57732.2 293414.3 78658.1 108341.4 978002.3 413370.7 203274.1 0 0 67272.1 193514.2 162641.1 0 282328.4 126016.2 113749.5 51523.4 0 0 0 37875.1 18324.1 632865.6 663438.5 450901.7 108541.8 0 50027.2 31862.9 0 0 305865.3 28473.2 342930.9 60039.8 0 0 0 0 0 0 451350.4 0 0 212785.3 394702.4 8459 29056.8 1130421.4 33017.1 724754.2 29681.6 0 377241.5 58397.7 48009.3 130428.2 22129.6 916594.5 52120.7 12746 0 13539.2 5764 28892.4 12165.4 0 147697.1 43889.8 159742.9 270930.7 6988.7 22982.5 130366.8 497682.6 0 49638.6 34100.5 255127.9 551532 461803.9 343191.4 54983.6 81736 0 0 0 0 0 0 0 268669.4 0 243496.6 46509.9 153257.5 0 207724.7 476163.7 229759.3 0 59745.6 182912.5 477321 23926 42910.9 0 29313.9 64468.6 84802.4 592202.8 0 0 279452.3 0 86133.3 382722.6 63240.6 89467.5 324102.9 63441.9 1558490.2 47774.9 0 37736.7 96366.9 563731 233326.9 65801.2 41653.3 109981.2 150439.8 47691 77973.6 0 0 0 0 0 0 185080.9 40705.7 454601.3 772760.6 359.7 4037.4 361785.4 0 94470.9 0 315409.1 796749.7 176.5 117586.7 303465.4 399667.2 44268.1 800212.7 20870.3 43367.6 0 0 0 45221.1 51717 0 0 136917.1 545163.8 65746.2 62848.9 60292.6 0 41843.9 478518 0 0 2383.1 211256.8 857258 84224.3 0 0 0 138038.9 625.2308_160.9 C09032;C20137 Angustine;N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 2M-H;M+Na-2H Multiple NA;NA 625.2308 160.9 4;4 625.2967_211.3 0 689087.3 326654.5 737952.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209709.5 219581.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265048.3 238672.5 506822.8 866896.8 467524.6 409064.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190303.2 515877.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185034.1 181893 609908.5 654401.2 340986.7 323927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280299.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253346.4 183432.7 861600.2 583773.6 629318.2 424064.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79827.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466165.8 0 313908.5 842477.2 312740.8 238253.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360045.9 372490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291070.6 257510.2 394808.8 0 625.2967_211.3 C02166 Leukotriene C4;LTC4 M_[-0] Unique InChIKey=GWNVDXQDILPJIG-NXOLIXFESA-N 625.2967 211.3 2 625.3159_191.8 83123.4 0 0 0 239291.4 0 174632.1 217039.9 0 0 0 0 332628.1 56494.5 0 92830.9 225908.7 112395.3 0 0 122333.7 132874.9 102886.3 0 108332.6 52494.1 0 0 53652.1 0 0 0 0 184214.3 138176.1 815905 0 227553.7 63649.2 55071.4 0 0 0 280994.5 137005.2 0 149863.2 159410.4 0 0 0 0 0 0 0 0 206869.8 242166.5 265154.4 0 51194.7 0 0 0 98363.5 0 0 0 0 641219.3 0 122695.7 51045.6 65348.5 0 0 123054.1 71831.4 0 0 126586.4 0 155212.2 0 139844.5 0 139969.1 0 0 0 0 0 0 48999.4 0 0 0 0 0 0 0 0 0 0 186811 201273.3 0 0 0 93053.5 0 0 0 234027.4 0 108004.5 0 0 0 0 0 321523.6 0 0 214151.8 0 329953.2 0 0 144318.4 322699 3699.7 185163.2 0 0 0 0 19954.6 0 0 0 21556.6 0 170293.8 0 0 0 0 0 0 0 0 0 0 59574 409545.9 462661.4 0 290552.3 19143.9 145804.6 96949.3 194984.7 13384.8 199247.7 92029.1 0 0 0 0 10505.3 0 169612 0 0 187671.2 0 0 0 233448.4 0 17232.3 0 104388.5 0 0 0 0 149669 0 0 0 0 0 0 185568.6 0 86103.4 0 0 0 0 0 0 118167 0 0 0 0 0 0 0 131538.9 0 0 0 0 161716.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200527.2 0 0 0 0 0 0 625.3159_191.8 - - - - - 625.3159 191.8 4 625.359_46.9 454485.2 0 0 0 462726.2 1120610.5 0 67640.3 354271.1 390432.5 0 1291561.8 0 0 325737.2 0 403454.4 738327.6 0 0 0 292079.5 0 0 0 0 0 0 0 0 341862.2 0 322866.4 0 0 255958.5 0 0 0 617653.7 334533.8 0 0 0 359930.4 645208.6 0 0 0 0 0 0 0 0 173003 434041 0 471936.7 0 0 0 674588.8 487366.3 0 393038.3 524117.2 575724.2 321670.4 665983.9 572160.9 288218.2 0 0 0 0 0 0 0 318402.8 974236.9 552102.7 1151200.4 168884.4 0 0 365722.7 0 309410.6 0 156981.2 1177637.5 0 682394.7 0 0 109610.5 81662.9 0 0 0 0 0 0 0 0 0 492198.6 245431.2 346359.5 332216.8 230284.1 1690975.3 0 522281 0 0 0 0 560305.2 0 0 0 292239.5 0 511943.6 0 473437 417208.1 0 0 0 0 369129.7 0 0 0 303844.1 0 0 273609.1 352586.9 0 731986.7 540554.3 342881.1 363149.9 0 0 0 0 0 0 855219.8 691350.1 0 0 0 173475.5 0 0 0 0 0 0 404738.9 0 0 0 0 0 0 0 0 0 0 0 150110.7 342470.8 0 0 0 0 0 0 932187.5 0 340123.4 0 333339.4 430743.9 0 262909.1 1172429.6 574006.3 158855.5 0 0 0 0 0 0 0 603298 0 0 665105.8 0 0 580755.3 131329.5 1336417.9 948725.5 659296.8 0 398791.3 280291 0 484794.7 416097.6 0 347003.1 0 0 0 0 205616 0 418096.6 241885.4 0 0 0 0 195575.2 117972.1 0 609183 763928.2 127993.9 0 0 0 474112.1 0 0 0 0 625.359_46.9 C09078 Cotylenin F M-H Unique NA 625.359 46.9 3 625.5411_262.6 8926192 5602108.4 6659462.2 6648844.1 9019200.6 8978265.3 1757743.8 7237147.6 10724344.3 18530908.2 9559287.3 7460061.8 9299681.2 3895353.6 7653993.9 9947350.2 7595136.3 11657728.3 14567709 14782588.7 16603800.2 10697107.5 496383 6509063.1 14534513.4 6475223.1 4580230 11408340.1 13837971.1 10364147.9 13059249.7 5351779.7 11142201.6 14870937.9 14995143.7 9116693.5 13487842.2 11838250.2 94730.1 10637618.6 0 9322784 15354297 14989887.4 14653701.3 2490422.8 10234561.4 2186759.2 5207556.3 7870485.1 2601282.4 6874361.6 8305384.8 8248158.8 9139600.2 8957946.7 20503064.9 16575579.3 10653822.7 12337580.7 9375744.8 13967186.7 14887379.2 6717404.6 7222366.5 17878772.9 1315531.3 6695391.8 12752534 16016823.2 12592987.8 13075847.4 5949636.2 12076678.5 7651836.5 6448293.8 1834569.3 6535639.1 12908647.8 14243599.8 11327511.4 7553536.6 12678655.8 5123498.8 3702193.9 0 6467610.6 2510838.7 12075727.2 9066597 2332428.3 7190314.2 4753523.8 8832231.1 9705813.8 8784143.3 16542214.8 3868684.8 3924835.8 1983032.3 2681946 9558575.2 3419775.6 3607838.8 17031227.8 10306421.4 9894701 8085208.6 14280719.9 14769280.2 5033387.7 8270769.5 8274507.8 7246446.9 15250961 2262513.5 12107676.7 9019977.4 17503171 9969244.6 0 12123305.1 8025373.4 3975515.9 10735962 12795262.4 16991246.7 6759051.8 13722422.8 7698807.2 1642367.9 12898633.9 8776379.2 12085367 6786486 15987881.1 9708121.1 0 10945628.3 12404472 4447163 8614507.7 483661.5 172016.8 10644669 10304359 8639220.8 8327538.3 3429073.4 5506139.4 5865900 6609097.4 7213577.4 6680868.1 19241714.7 6127057.4 10676047.7 8150613.4 8282245.6 10597958.2 7606963.1 5871099.4 8727606.6 12446086.4 9906357.9 39099867.5 10025704.3 9805851.2 7721790.2 8453957 8979597.5 6126582.7 7015535 7211192.2 7280764 6846567.4 11289183.3 7267654.6 11803688.4 7227772.9 7762432.4 6518168.2 6960551.2 11189768 10024072.9 7775171.8 8428468.8 7264031.8 6298307.2 8476192.4 3955484.5 8645483.8 8645480.2 9887233 11266221.1 6484600.6 9839118.7 9511955.5 4840942.6 5681769.8 6384298.2 6683978.9 14637573.2 11799099.4 6028458.2 10064302.5 24571309.4 7196797.3 4749855.2 9350749.7 8465467.6 9076945.3 9053791.9 4952741.9 9746360.4 7219351.9 13745281.9 11241860 8674682.4 7625887.7 13233273.1 8209438 6081028.6 5995806.5 10810976.2 7994834.1 7621895.3 5312049.9 12636918.5 7820166.4 23212176 15643423.5 7367065.4 8579440.6 0 7861232.7 1374855.7 11665346.5 8818981.2 9568918 1466706.7 10254741.4 6695972 6690375 4591896.6 3844962.2 6841153 625.5411_262.6 - - - - - 625.5411 262.6 4 625.9927_19.1 143873.6 46811.5 1245566.7 37424.4 194899 78688.3 156054.8 884758.4 1389863.5 154330.9 341917.7 257342.3 416818.9 122782.6 204388.4 198387.7 226176 337905.9 126325 371205 340111.5 250109.3 141683.6 187233.9 662323.6 110396.4 75326.1 607724.3 198433.3 296698.2 638114.6 213879.2 230574.3 1465212.1 250188.3 245743.8 129984.4 238293.2 234475.5 261878.1 246111.4 91817.3 159849.6 624810.3 261009.8 243734.4 225664.9 119186.4 120030.3 190784.1 24039.6 0 0 0 1057318.6 237702.5 267096.7 230524.6 214857.1 158581.7 279760.1 430536.8 163474 138294.6 216792.7 155651.8 617037.6 244753.8 321792.7 198622 182059.6 244313.7 483568.1 95763 0 0 340122 1865489.3 212063.3 187660.1 185525.2 280029.9 143551.2 238596.6 175196.4 176177.5 239637.8 219938.6 209893 214541 206831.4 1156131 152739.5 202349.8 147386.3 185873.3 528146.6 0 67492.1 0 0 0 0 239493.4 343372.5 235593.2 213211.6 192385.5 203566.9 211433.8 743100.1 186367.8 159104.1 209710.3 203847.5 327820.3 284786.8 187708.8 136725.8 448583.3 133651.9 265108.7 181785.4 73576.5 210966.6 783054.2 196549.2 1162484.3 233845.6 207383.9 180524.9 210170.3 210315.8 150934.3 729943 191741.6 1894104.3 0 146172.5 159052.7 172792.5 228371.6 634467.5 172327.1 200903.5 256092.3 0 0 0 362128.3 116138.6 222824.5 474789.1 123444.2 146461.3 390151.6 270672.2 110766.6 392623.7 286066.3 166638.6 216223 161951.6 235484 212263.5 198342.6 181281.6 1810539.5 243186.4 192551.1 128265.6 304887.8 250524.1 1272692 101084 247812.1 493626.3 199834.7 237243.1 768118.4 124897.9 182007.8 138633.2 107213.5 605950.5 232856.6 926604.2 356042.3 240865.2 212260.3 126255.8 277127.6 133506.4 135340.9 222528.7 90990.9 396977.3 0 0 1654276.3 0 597533.1 446788.3 322516.9 345983.2 641146.5 300946.1 303450.2 367185.6 872427.6 194225.3 160045.5 235739.9 252440.4 364724.9 199474.2 66278 184476.3 326409.6 265969.4 135158.2 265922.1 0 0 23368.9 512222.4 374265.4 235093.8 167946.7 383757.9 384314 375083.7 135114.1 241871.9 0 310564.3 563057.4 256489.1 233990 312400.9 202007.4 228104.7 128977 0 536000.7 34707.2 60165.5 625.9927_19.1 - - - - - 625.9927 19.1 4 626.2333_180.8 0 0 0 0 41821.7 0 141313.4 0 60438.3 0 0 104180.6 61363.9 244481.4 987803.8 0 151124.9 157347.8 0 0 1612502.9 40629.7 111735.2 0 67515.1 0 0 0 9918.3 0 61991.1 0 0 0 220104.1 0 0 330416 79243.9 0 52077.8 85330.5 576332.7 0 53323.4 0 0 93394.7 0 0 0 0 0 0 0 0 56881.6 0 76978.2 1910173.6 59947.3 0 242565.8 223690.9 225030.2 52884.2 85092.4 57708.2 74417 224934.8 0 0 64384.1 0 0 0 0 57713.1 55465.7 0 0 52379.6 0 0 72988.3 82629.4 85745.5 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306207.6 734729.9 180715.5 145646.1 142936.1 0 38062.7 100823.2 101136.8 335987.1 126576.5 225932.4 303112.5 156848.9 185276.2 209975.6 164968.5 101124.5 112347.7 187537.9 182493.8 190112.3 193290.8 370891.9 408696.8 150576.4 218941.4 767692.3 181361.8 99270.3 95410.8 117858.2 159879.7 370615.6 129978 223793.8 463172 332485.3 108837.8 167112.8 177553.5 111979 203738.2 195398.2 186817 182970.2 199892.6 139177.8 485771 713981.1 97767.6 116208.4 0 0 627.2472_99.4 C09074;C09391 Clerodendrin A;Cepharanthine M+Na-2H;M+Na-2H Multiple NA;NA 627.2472 99.4 4;4 627.3484_200.9 3082626.8 2343507.6 2874359.1 4091983.3 1243267.8 2338448.1 1268168.4 3916256.6 2040045.7 4194250.3 2155185.3 2274194.9 3008957.7 3016527 2359742 3235843.7 1454006 1731178.5 2778887.1 4186350.9 2128595.8 3524652.9 1265301.3 2042647.4 2064541.5 4604175.8 3946983.6 1742105.7 3663110.8 1849879.2 1648694.6 4550271.4 1379144.8 1842700.9 4973072.4 1477114.9 1960865.5 1782531 2080610.4 4387480 1724978.2 2952561.9 2462808 4280501.6 4818096.5 2690441 4257966.7 1824841.2 3707547.6 4214608.8 3272995.3 2282989.5 4293915.4 4121479.3 6299824.9 3669042.5 2219726.6 2802085.5 1440630 1924197.1 3300273.6 1328982.8 3410367.7 5109171 3434868.2 2095875.5 4716430.1 1292816.5 1383404.4 2499845.6 1333666.3 2020267.3 1638604.5 2696362.4 4261076.1 3332879.5 1642893 1975641.8 1916465.3 2803265.1 2766089.6 3089791.8 3354302.7 1177465.6 3541813.3 4560282.6 3383004.5 3454292.4 2661654.1 2128975.6 3143241.6 2317787.9 1976249.5 2455604.6 1173021.2 2479947.9 3402957.4 3360641.4 3024286.6 2191355.5 2200442.2 3713778.6 3592550.4 2652594 2384231 2306279.4 1467991.5 3608186.8 980195.1 3472369.5 2664615.9 2988825.5 1900801.6 3008712.1 1903817.6 2931487.8 3669337.6 1756767.3 2992945.4 1648198.7 2879086.2 2614107.4 2424597.6 3496286.4 3576622.2 5636882.3 4692190.9 1686624.8 2072981.6 3057792.1 1018753.9 2642473 3190720.2 4991739.2 953200.7 2092878.3 1381762.4 0 2146644.1 1620503.7 2722070.9 4798164.3 2553174.1 2219384.3 3495601.4 4598052 4119048.3 4114777.6 1471490.3 2429286.7 3777321.2 3284771.8 2347821.9 3494503.7 2521631.5 2353096.5 2571691 1500475.6 904390.4 3104324.6 1946741 1864555.3 1322098.9 1324185.3 6685512.3 3899265 1694542 1739008.5 2689070.1 2081983.4 1300341.8 3652552.2 1853656.1 3877067.6 3345390.6 3499264.9 1824289.7 3490951.6 4276543.1 2530672.1 2088649 2373401.1 1770107.5 3584151.9 2506729.1 2626962.6 3507772.3 4637279.6 4069007.1 2299306.5 1602007.1 2101042.8 2679995.8 2859634.6 3567000.2 2494148.9 3589561.1 5524126.8 2299587.7 2517988.5 3876341.9 3956979.7 4286272.1 1940042.5 4043610.9 3722584.8 1888075.6 2286609.4 2569891 1203283.1 1658569.8 1833028.6 4897341.1 1518627.7 1558064.3 3822877.3 2085539.6 2405906.7 3800883 3655955.6 3621609.3 1950680.1 3510079.1 4243301.8 1830973.4 2332123.2 2124847.3 1495190.1 1115428.7 3209410.2 1545890.9 3992823.2 5414235.3 1560297.9 1543665.4 3881124.2 4295109.1 2753364 1353112.3 1833897.5 2498287.5 1481588.3 2601822.1 3300138.7 3802904.6 3111502 3094700.3 627.3484_200.9 C08920;C10170;C16991;C17567 Abrusoside A;Santiaguine;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M-H2O-H;M+Cl;2M-H;2M-H Multiple NA;NA;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 627.3484 200.9 4;4;4;4 627.3758_43.9 632936.2 699435 869386.8 597241.5 1130942.4 724367 363090.4 447818.9 661210.6 1224489 346931.7 927581.1 454416.5 879425.9 542540.3 577296 869950.9 1433243.6 1673060.5 707537.7 725637.9 610973.6 349004 854407.6 499105 400875.4 979017.1 1459717.2 627005.1 656940.9 1040299.9 529031.1 623120.2 610972.9 660932.1 622679.5 813972.1 493021.6 417203 597989.4 430437.2 984680.5 465660 356625.9 1218234.3 906445 737924.3 595680.7 718996 388023.8 901130.6 1409099.6 548500.5 519679.7 566096.3 1372887.8 534873.7 426172.9 540921 749796.5 1073980.7 688031 1269694.5 698086.2 1375534.5 680168.4 1392752.9 529713.5 468844.3 922302 529498.2 669684.1 469336.4 782493.9 570072.6 821470.9 277444.7 518963.3 491295.5 694270.4 857731.3 527679.4 805458 374307.9 594845.1 873025.6 525749.9 666371.6 652002.3 655560.3 969090.6 1365852.7 992444.2 0 392478.1 634099.8 520277 0 506538.7 394594 0 800895.8 476522.3 867896.5 748891.9 576031 862119.5 500909.1 583787.2 1001502.4 492093.3 1503503.2 763755.2 929988.8 773644.5 359029.4 672082.6 0 652686.1 282854.6 1147902.7 377818.8 875411.8 746586.7 621021.3 522847.3 950792.9 689276.3 680347 979444 0 559115.6 638151.2 1829467 265691.8 930112.7 611110.5 0 292711 499743.6 779660 358248.3 1144827.8 391397.1 1183516.6 719129.3 823167.7 781872.6 713460.3 720679.3 867301.4 368964.8 993299.7 723605.8 1645645.4 511484.8 308647.8 930019.4 818750.7 0 574501 494350.6 487894.3 329699.5 861203.3 689116.3 812302 906589.8 0 375231.9 345166.7 465408.6 510228.3 749615 500447.2 503534.8 609248.8 725215.5 1039531.1 373017.5 0 383225.3 697559.7 0 834442.1 1018892 1045948.1 608784.1 762516.1 394737.7 390137.7 964845.1 1312725.5 1018769.4 900274.7 531638.8 1142393.1 1071880.8 572575.2 447567.3 562871 604818 986130 1048224 548142.6 1149352.2 900963.3 621853.7 695495.3 801205.1 770565.6 1249922.9 1034088.7 439221.3 740835.3 564396 1043700.4 756418.7 397396.5 528406.7 663188.3 873442.2 704650.3 584471.4 741443.5 511320.5 274659.4 1008054.7 1653968.4 363514.4 925167.4 204912.6 404801.3 765947.4 0 445965.4 931905.3 735232.2 775253.1 495896.3 239710 1140106.8 354486.2 539153 476286.5 834182.9 1114955.3 627.3758_43.9 - - - - - 627.3758 43.9 4 627.5571_271.8 5830102 796436.4 1295540.4 1541259.6 2492035.3 2374716.3 4530775.2 3223121.2 4326713.4 11156312.8 5765246.8 7845556 3841484.3 2051207.3 3576210.9 4209213.8 4345046.9 4907861 8810824.9 7392891.1 10498504.2 4121636 1047509.2 5857878.6 11226836.4 3604479.8 7019142.3 8008096.7 5207800.6 5735339.4 7478544 4434254.9 6091430 6674083.1 5806134.8 4943127.7 6152259.5 7423056.5 2804057.5 8956579.8 944666.8 7169452.7 11622705.9 6279239.9 9695368.5 3146171.1 5758595.2 4198579.4 4633688.5 4715113.4 3508988 3403351.5 3911227.6 4207216.5 7533785.8 3708045.9 11255240.6 9074370 4790913.7 5366929.4 7751626.6 9315300.2 3244358.1 6123751.4 7472709.1 7307547.3 2434591.4 3526081.6 6243291 7534590.2 9154064.7 6937645.5 3136369.5 3787064.2 4697812.6 7803080.5 2323479.4 4934221.9 6545469.4 8776666.3 4268575.5 5464385.1 7441466.1 5032116.8 2678112.4 1759151.8 3819908.5 2977341.1 5634840.3 5117344 3014961.6 3458961.3 3611065 3002486.3 7090081.9 7146073.9 17075559 3222234.3 3174853.9 2347755.8 3024544.1 3440812.1 3402516.8 3526428.4 6703639.6 4093643.5 6656992.1 4968052.1 6081623.1 9137244.3 4985473.8 8017272.3 6532423.3 4474138.4 8477140.2 2967391.4 6197054.9 7242848.1 5954188.9 5988856.5 1842148.9 5894203.9 4928822.3 3416019.6 4817176.2 7762365 20040238.8 4703726 6468222.6 4088002.4 2476804.4 6405293 7252540 8874619.2 3762177.7 6004520.8 5881851.4 1480351.5 6417049.3 5740112.3 3350313 5194294.9 2258445.4 2017368.1 4992974.1 6264844.8 4698616.4 6087520.9 3009465.9 1299033.5 2350180.8 5062060 4119628.7 3594506.6 12262374.6 3608810.1 6627602.3 5810657.1 5369059.6 5987376.2 4520165.3 2454073.8 4144418.1 9095979.2 6130015.5 11839411 5471812 5776494.4 10671270.1 4480610.8 5624337.5 1584720.3 3873582.1 3734540.3 3721116.5 3476264.1 6875316.1 3200222 9644384.8 3578982.7 6495734.1 2597274.7 3394251 8369630.2 8153324.4 6639174 7137216.4 3157363.1 3290546.3 7702472.4 680608.3 6008815.6 5269674.1 7404170.4 9865582.8 3304470.6 6590647.8 6139155.2 977734.2 2816897.6 3019694.7 3314125.8 8612527.4 5762910.5 4511989.2 6628681.9 6753444.6 5163261.3 3240826.1 4206806.1 3235046.8 5770260 5858079.4 6467597.3 5933304.9 3051390.4 10451735 6349667.5 4952908.5 6022351.3 9413215.7 7304017.4 3559292.7 3355004.5 5440337.6 8948710.1 4585030.2 3081591.2 7439584.1 4652598.7 9447808.9 6710009.1 4522648.2 7932517.5 0 4058301.1 1114555.2 12122612.5 4812803.3 5984479.3 950798.6 7114788.4 4326722.9 3745222.6 2526981 3124541.3 3122065 627.5571_271.8 - - - - - 627.5571 271.8 4 628.1398_37 0 3817494.8 7595922.4 4952553.7 0 0 0 0 0 0 2068966.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8651987.1 6887996.3 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1125226.5 991626.8 1788109.2 537092 1139701.8 681661.1 0 1030298.1 616515.6 729229.6 1223461.5 0 0 879723.7 847214.5 1043290.3 795299.2 0 0 822254.9 685320.3 0 769633.9 2757643.9 1861122.2 1526251 865806.3 1230523.9 913256.9 1440777.4 91928.6 2176712.1 1811524.7 1261168.7 2214495 782110 823560.6 1054561.9 518210.2 651195.9 0 1266699.7 810706.2 0 1315076 1808652.3 0 1823572.4 0 995549.8 0 370978 1365966.9 1865590.6 1169105.7 669648 0 354997.3 1440605.8 0 1560844.1 801988.9 1847821.5 1177320 2107551.1 1416304.6 1544040.1 0 0 809760.8 786092.8 1516166.5 1687249.3 886541.5 1229774.4 1154328.9 3037570.5 1797820.3 1423593.6 0 1018278.8 1023730.6 1164677.9 876183.5 1736722.7 1360841.8 1155224.3 870229.3 1413358.1 1433895.2 822757.3 918339.4 627263.3 1109442.4 3294731.5 0 488869.6 1374588 777418.5 1788251.2 1142181.3 837535.1 944480.4 0 786718.5 0 2102381.2 862205.9 1189498.8 0 840820.3 695987 0 0 0 0 629.5631_272 C15441 Cholesteryl linoleate;(ZZ)-(3beta)-Cholest-5-en-3-ol 912-octadecadienoate M-H2O-H Unique InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N 629.5631 272 4 630.3041_193.6 1733674 534856 997567.6 1137220.5 456986.6 1080297.5 1070135.6 2681808.7 2053189 1001107.2 1263943 1145626.1 821129.9 1542059.5 1436716.6 1124073.3 532158.8 671549.6 1927897.9 1092298.6 438313.8 1110903.8 1050305 725958.4 1414996.5 1083541.5 845873.4 1295987.7 1116608.6 821442 481719 2758828.2 1428587.7 328154.3 2647772.8 1416332.1 753941.3 1319306.7 1803736 1192608.2 1702881.7 1460945.7 1151152.7 1057966.7 952146 1335199.8 1321685.3 1427904.6 1047615 1077244.9 981751.9 778709 1182549 1153159.5 1786654.8 1161251 1255645.4 1468370.5 679211.1 1383632 2184064.9 1420182.5 1091559.1 1644347.3 2300374.7 832701 1807383.5 603900.3 670686 676452.7 1368517 1049458.1 730156.5 1931664.3 1011173.1 1055849.8 845390.9 740449 1502939.5 708763.3 2658510.3 679912.3 1037867.3 510290.6 1440143.9 1629834.8 1315594 978691 1464506.6 477407 2215634.1 2551483.2 1846080.3 1387991.9 623926.5 1354924.4 780534.8 905546.9 875927.6 746648.4 957700.4 1102839.1 1149052.8 788813.6 996839.2 980864.7 869647 1104545.7 1119469.8 1045234.2 1327357.6 3107042.8 1472785.1 934837.7 957851.9 853055.7 906796.1 957890.1 1113024.4 1055628.2 1092569.3 1099888.8 1553349.5 1210512.2 608582.1 1605119.4 1442474.8 1350408.3 873164.9 963714.4 982957.1 1479657 1108685.6 3747595.7 953350.3 1460072.5 852437 347326.2 1035651.9 1247399.7 1191985.2 1042546.8 1101786.8 1149275.5 1466541 1539522.3 1233613.3 1130935 686226.1 968512.8 1288881.3 1164115.9 1274397.2 667412 1613610.8 1172929.3 1433881.1 816783 609210 2347400.8 1271577.3 1046523.4 1194989.5 583590.4 1338503.2 1451459 716422 747451.9 2018287.2 1257083.1 493728.8 650949.1 1187565.5 1258969.4 1186124.3 711901.9 958215.2 2652263.1 675801.3 1023936.9 2604979.8 804342.4 795436 1021358.5 912528.9 1157132 1960797.1 873734 611496.9 1135122.7 1090260.1 753796.4 1924827.7 1006120 1789614.9 951863.3 1674713.9 1865158 1026838.5 1117399.8 1394198 1418197.2 1150800.5 1292623.4 1479511.3 1296941.5 688254.3 846618.5 1936259.4 575317.9 1774259.6 2588613.4 1869373.2 1849937 907288.3 911551.4 1866143.8 663193.9 989337.3 1667515.4 1407603.6 782414.3 1052433.8 1222335.5 822639.4 1815052.6 736434.9 642981.6 377120.8 895829.1 608973 740549.8 1044450.8 371411.2 0 771618.4 1890151.9 1800560.6 773333.7 614183.1 2033955.2 1782326.4 1047913.6 952480.9 1030459.2 1030820.3 1373290.7 630.3041_193.6 - - - - - 630.3041 193.6 4 630.3404_178.9 0 117563.3 275867.9 329717.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466355.1 307973.7 81460.7 0 115863.7 0 0 0 0 162784.1 0 0 0 0 0 0 0 0 0 464309.1 0 0 0 310996.4 359340 235892.8 143619.5 266457.7 340599.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343629.3 415602.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202081.8 263550.3 163043.8 329533.2 221150.8 212163.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84270.3 0 365125.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376937.7 0 428601.1 240359.9 127880.8 440879.6 471361.9 331630.5 0 0 0 0 0 0 0 0 0 0 0 0 143077.8 0 0 0 113951.7 0 0 0 0 212086.4 174316.7 0 0 0 0 0 0 0 0 0 178385 0 0 0 367423.1 0 0 0 0 90550.5 0 0 241186.9 569300.8 184951.7 155029.3 213891.1 224709.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229438 337873.5 0 0 77609.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564529 335367.1 199651.3 0 630.3404_178.9 - - - - - 630.3404 178.9 4 630.376_221.5 1527590.9 1249032.4 1906423 1894341.2 563960.1 603399.6 605047 1518378.9 883008.1 846223.2 389205.5 866760.9 692737.6 1592212.9 453766.3 709726.1 606447.9 807299.2 1873734.1 1229534.2 374763.1 778566.5 503048.6 750523.1 1061258.4 2248549.2 2041749.4 1275496.1 908038.6 570520.2 551881 1704312.7 883089.8 290676.9 2919455.3 673403 747722.4 888036.5 897501.8 890176.3 651508.8 859130.2 271669.3 878794.1 769874.2 541200.3 811438.2 740369.5 1695860.5 1667689.5 1558467.4 1395360.9 1873877.6 1793629.3 1878627.9 697845.8 985013.6 1046129 246836.4 534613.4 1999851.1 1142314.2 624633.1 1485483.8 2081564.9 902174.8 1042074.9 465666 260190.7 233994.1 1051562.6 685794.1 331790.3 269474.9 1811465.8 1972362 548092.4 444086.9 902172.9 361638.1 1454340.5 363746.4 1158624.7 306479.5 1401494.3 1018847.7 1270059 1382970 798583.4 235520.9 1521784.8 1693558.6 1074468.1 328909.6 268345.9 955727 884259.1 1606819.2 1618184.9 1622205.1 1179529.4 1830321.5 2064607 466522.1 579020.5 537670 653770.2 1118295.7 453974.1 1206158.1 739991.7 1597417.6 832852.8 1449852.7 872837.1 1212725.5 842897.3 782439.8 1294029.1 581298.7 1908149.8 1210769.1 667819.9 2273410.8 96475 1013451.3 2557790.7 601339.1 577405.8 649633 653041.7 1012872.4 716482.1 2076721.3 482546.8 761909.5 264530 0 474179.5 483737.5 1224095.8 1319338.7 1332530.7 451006.2 1059262.4 916580.6 1776137.9 1564726.7 990131.4 1474770.1 1852477.8 1615210.4 240686.5 718199.2 1018820.8 1329206.2 752483.3 767298.8 786574.2 807944.6 829476.9 764839.4 607953 495350.8 1835173.9 2756157.2 515402.7 803693 798308.4 539570.5 471595.3 399808.2 864233.7 1949451 1707766 1545083.8 484754.2 1289377.6 1051605.2 778355.2 578606.9 1217301.3 632088.5 1032783.7 434601 687101.9 1239706.4 458875.4 870968.7 1165834.6 555915.8 583075.6 238901 585041.8 1456543.3 1079720.9 2297664.5 2197708.3 1470662.9 1273403.5 1765666.9 1694298.3 949625.8 613862.6 585847 940122.4 510781.1 529783.6 1147663.5 349847.9 369035.9 749278.6 598942.4 1037348.2 578880.6 369752 525882.5 864378.6 523311.2 472134.7 681980.7 576125.2 1855092.4 1616221 0 1387096.9 1047547.1 407973.7 0 905101.6 641391.9 772129.1 0 0 0 0 828033.8 1769150.4 417624.2 3100364.2 1131496.7 1423194.2 960377.4 1668221.3 1626302.6 1534082.5 1329176.3 630.376_221.5 C13901 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine M-H2O-H Unique NA 630.376 221.5 4 630.4583_236.5 1740593.6 1207712 801451.4 1154519.3 235885.7 307246.5 0 1949879.7 0 290196.1 842379 0 7898.9 0 313249.6 27253.7 49083.2 0 0 89276.6 392930.7 0 0 94827.6 27330.1 393263 0 0 0 272901.3 162767.2 393942.8 0 277703.5 84994 0 829547 373354.5 0 816941.8 0 250397.6 551414.7 190701.7 253499.7 113179.2 468414 0 1088746.9 860897.5 936267.6 1150600.5 888876 1169581.2 144133 0 128551.4 162599 0 442274.5 0 0 0 0 653532.2 521449.3 0 0 0 21.2 0 80786.6 0 246224.4 1275864.2 919608.7 0 371671.3 436317.8 161250.1 282435.3 980297.4 779669.1 0 383237.2 0 0 0 25713.5 1400090.9 0 0 0 0 100811.9 218015.1 779721.6 1311441.3 1286777.1 944508.7 1163398.5 911158.2 1091568.7 0 413266 36102.6 90401.6 250978.6 65125.3 386070.8 0 2169823.7 141950.5 0 265197.8 0 669863.5 408686.4 311646.6 163421.2 0 611353.6 60327 902635.8 880420.7 0 0 0 258670.8 73079.9 0 652046.7 343448.1 76621.6 0 63206.7 0 0 0 0 124517.4 135069.1 0 0 250909.5 0 878882.5 1082858.2 914496.3 1143288.6 1252975.2 673198.7 0 0 85343.7 0 0 0 0 0 0 0 0 123168.9 355051.1 307237.3 294876.9 89217.3 0 0 0 1410840 0 614969.6 761924.9 0 0 0 309759.8 121979.2 1731652.2 0 293528.8 36954.4 0 0 0 0 0 54970 0 7067.6 0 53987.5 697632.3 165257.1 688703.1 738428.1 499026.4 572048 520694.5 451826.8 0 0 0 0 0 0 0 0 0 0 172442.6 0 0 0 540429.1 0 0 0 137012.3 1902257.4 0 326656.9 0 0 0 0 0 0 0 0 0 208461.6 0 0 0 0 0 135425.2 0 0 0 0 0 0 0 630.4583_236.5 - - - - - 630.4583 236.5 4 630.5753_22.2 498776 0 0 0 1370625.1 1775225.9 1809424.5 586789.3 1692566.5 2615584.2 4104517.8 3270584.9 1288793.9 754625.1 758211.7 2688750.3 1988808.5 914661.2 3115061.2 1403040.2 2257101.4 2772068 716586.4 3567699.9 3318208.5 0 0 1087517 2846377.4 4535727 1211324.4 4239790.5 3473853.1 1223302.2 2485960.9 2858194.8 2248687.8 2681484.6 1002963.6 1783959.3 2959866.9 3005565.2 1660260.1 1541726 490608.2 1712316.3 879739.7 1642406.8 0 0 0 0 0 672048.1 1253654.8 950114.7 1153578.9 3702013.3 2262243.5 2624811.8 1916345.1 3194732.8 2095273.3 645982.7 3219401.1 4089143.9 1990079.5 1141385.5 1972956.6 3569307.4 1793183 1259390 771846.6 4813336.9 578311.7 0 1506996.5 2343432.7 1849795.4 3312465.5 1719366.8 1300248.9 2970530.9 1418340.3 1681165.8 1477122.2 2476667.2 2337375.6 1408089.7 964195.4 4091761 4744004.8 664652.1 3116248.2 2282025.5 1772385.8 2427423.8 0 0 0 0 1903800.8 0 1815559.9 3052546.8 1887835.2 2018270 3658441.1 2958859.4 1974111.6 4006577 2857141.5 2641596.1 1723926.7 3584949.8 814590.8 2824547.7 272898.1 1619173.3 1818236.3 1842289.4 3242348.2 2168097.7 0 3439157.5 1062661.6 1755995.3 1444705.9 1861093.7 1593045.7 1720879.9 2026977.8 2984652.4 3566646.2 1484988.4 2591929.9 113504.8 0 2212512.5 924441.2 2055731.3 1197846.9 142484.3 125163.7 3049173.6 4444777.2 0 743869.6 0 0 0 0 1094634.7 1310022 4698377.4 1944200 2291292.7 773845.3 0 1612553.8 1281406.6 1585901.4 2082086 1595817.5 4416997.8 3603741.6 1137624.9 1914749.8 3206573.4 1922761.5 873067.2 3694039.9 1854470.2 0 0 2489060.3 1566400.6 1733713.6 2319632.1 2939127.7 4058678.6 1825679.8 1222092 3834389.7 1868190 914222.1 702430.4 613611.4 3157794.2 2241853.6 1261083.1 1576699.4 1012785.8 733605 3093542.9 2254598.9 0 0 0 0 0 0 1757086.2 7222246.2 1848716.8 1314557 1695596.2 2160920.3 859268.8 2597840.6 3535338.7 2202501.9 1061568.1 2295651.1 1828283.1 1201642.4 1475438.9 2012332.5 2086519.9 1343860.5 2023558.9 2181665.4 0 0 2105884.9 2699093.3 3198016.9 1920153.5 1223993.9 2662420.2 1213233.1 3060997.4 1315052.2 1181487 0 1948402 2916681.8 942825.5 3642289.1 2342154.8 1831334 1478589.8 917116.2 0 0 0 1375236.4 630.5753_22.2 - - - - - 630.5753 22.2 4 630.657_23.8 0 2956380.1 1489945.3 1501075.5 0 3132998.9 0 0 0 0 0 0 0 0 8344269.5 0 0 0 0 0 0 0 0 0 1389771 2202279.1 3561752.7 1211620 1224713.1 0 0 0 1009826.3 0 0 0 0 3051541.2 3860971.3 0 0 0 0 0 0 0 0 0 2403065.4 0 1357956.5 2047616.1 3564212.3 2683358.3 0 0 0 0 0 0 0 0 0 0 0 0 1629722.5 0 0 3271205.7 0 1099640.1 0 0 2858053.4 2132110.6 0 0 0 0 0 0 6550562.1 1219779.6 0 0 1201803.8 0 0 220743.4 0 0 1584726.9 788602 1010625.3 0 3892798.1 5172431.3 3699268.4 2343117.1 3205854.6 3277652 4265975.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2644221.5 0 0 0 0 0 0 0 0 0 0 227726.9 0 24939.1 0 0 0 0 0 0 4747643 0 0 1026821.6 2464457.3 3905950.4 1828379.7 2221384.4 4028001.7 857888.4 0 0 0 0 4138765.7 2674633.2 1707951 0 0 3137382 0 0 0 0 0 0 0 0 0 0 827917 2508170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2302957.9 0 6055315.8 4625081.1 1855687.3 4873892.3 2556819.6 3596259 0 0 0 1920479.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3534562.3 2216357.8 2248795 0 1513164.6 0 0 0 0 166296.6 0 0 0 0 0 0 0 0 0 0 0 4338433.9 2744959.8 4368832.8 0 630.657_23.8 - - - - - 630.657 23.8 4 630.757_22.2 9536581.2 1264133.9 2546549.4 2946808.8 6282024.4 3954344.7 3610931.3 2481006.3 2848450 3392669.8 2911490.7 3880585.7 4440788 3600001.4 2595962.9 2008910.9 2771828.8 3224333.8 2251298.9 2942918.2 3766876.2 2731955.2 2478907.8 2573998.4 2421871.5 2470035 1672639.7 2683742 2359953.4 3825785 3612565.4 2933333.4 4151456.1 2490714 3492310.1 2370176.8 1939777.5 3863397.6 2909598.6 4219999.6 5693973.5 3416296.1 4046442.8 6419090.9 5667471.6 6409709.4 6295341.5 6536796.3 3117863.2 3299074.2 2949330.3 1396296.8 957685.6 646332.9 5473108.2 5004360.8 3997981.3 2997271.4 3411923.1 3022710.3 5494142.2 3159963.8 4566487.3 3527751.9 3077629.4 3610595.7 3872039.8 4322948.9 7399173.9 3334442.6 4056477.7 3574206 4544672.5 6042420.3 1018320.9 1349981.3 5231676.5 5433895.2 4578923.3 3231693.3 5089685.2 5793164.1 6755382.1 2862429.2 3073671.9 3867626.3 4559329.6 4826059.3 3581921.4 2276952 4125616.2 4381921 1958015.5 3422736.6 4664720.8 3374151.3 2705459.9 2193725.7 1443882.4 535951.6 1054168 2071648.7 1863901.1 2579758.1 6454017.1 2002440.3 5125227.2 4477093.6 4756498.4 3556823.4 5284223 4066011.6 4736534.2 4879232.7 4062397.4 3162817.1 3473304 2520316.1 4521092.6 2217882.2 4082422.9 4067981.3 3530040.1 3236056.5 3311065.8 3180990.6 5923601.7 2853482.3 2134606.9 2987726.8 2435870.9 3129341.5 3307894.6 4120649.7 3483694.7 2564812.7 1378553.8 7623877 2280649.1 8253147.7 2042462.2 3490976.6 4343521.1 5130058.3 2739181.1 4462687.5 3017789.5 2742190.3 768082.7 712275.2 1098883.7 1787604.8 2938671.8 2164079.2 10959313.8 0 4163152.5 1638615.3 2961361.9 4554967.8 2606895.1 4902756.4 4046257.1 3201292.6 2370921.2 5704883.4 4540928.8 4535397.5 0 5080980 3618624.4 4209722 2809696.4 2638242.2 3132764.4 3143264.8 5833338.7 2946734.3 2554803.6 4412424.7 3566338.3 4630427.3 3387667.6 4442061.3 3685603.1 3616588.3 3672798.8 3098780.8 2689781.6 4650655.7 3122967.5 4210642.8 3622068.6 3192427.7 3546059.7 3316792.6 3041282.7 3809059.8 2276923.1 385003.2 1535687.1 1061579.4 3730043.5 2182715.4 1705548.8 2164364.7 4316359.2 4362840.6 4167218.8 4669484.3 4210482.7 4297349.8 3005523.3 3722994.6 2930245.9 4047785.1 4547852.2 4939814.4 4003047.7 4754220.4 5732953 4074319.8 1359057.8 1802092.2 6991944.2 4773802 4052898.7 6084735.3 5104328 4690875.4 6630018.3 3510526.9 3213944 4157062.2 0 4934807.5 4146519.4 2217970.6 4907153.6 3830971.6 2978950.6 4011017.8 3901971 1415386.1 1614044.2 133379.6 4468949.6 630.757_22.2 - - - - - 630.757 22.2 4 630.794_25 0 0 0 1777199 0 2175727.2 1479210.7 1677630.8 1044770.1 1992197.9 2055652.9 2101913.9 2378257.3 1153781 1709140.2 1751604.6 2374233.5 1311849.7 1699028.9 1535617.8 2135677.4 1554497.2 1328638.6 1528607 1755183.8 0 0 606417.6 1742449.1 1436615.8 1512372.3 1770720 2241953.8 1939130.1 931674.4 2131614.9 1365884.8 2222582.3 856818.8 1788602.2 2594626.8 1684214.4 1305193.5 1850220 1813020.1 1996317.8 1426898.2 1685748.2 0 0 0 0 1990755.9 0 1674317.2 1507437.6 1820868.9 2020703.3 1778182.9 0 1696779.6 1103676.9 3186882.5 1374026.4 1580963.7 2613077.6 1358524.3 1745832.5 3299579.8 1501040.7 1276384.1 1620102.9 1732627.2 1641752.1 0 0 1715546.9 1713928.4 1794333.3 1696792.2 1833454.3 1716484.5 0 1777298.5 1415080.1 2076588.8 1591710.6 1637557.3 1281871.3 1118764.7 1211647 1530902.7 1195036.4 1560915 1629966.1 1333439.6 1536615.6 0 0 0 0 0 0 1594830.4 3010884.1 2051991.8 1664218.3 1139732.9 1876235.6 0 1513830.7 1318641.6 1558347.7 2126994.4 1339352.4 1765058.1 1763879.2 982494.2 1571830.1 1594512.4 1315730.6 1939281.4 1628357.1 0 2110179.1 1896675 803223 1706988.8 2200502.9 1763197.1 1724694.7 2555801.3 1202083.8 2504512.1 1775646.2 2084189.4 1143864.4 0 1638396.7 1685459 1648727.8 1820671.3 1144304.9 1802061 1635481.4 1694313.8 0 0 0 0 0 316466.7 1451959.5 2292665.6 0 2337363.9 1889145.8 1590335 860666 1995092.1 1841911.1 1223029.6 1872154.5 1110219.2 1844436.8 0 1645487.7 1817231.8 1630913.6 2371443.1 2007152 2028173.7 1831887.3 0 750080 1497277.7 1886775.5 1650986.9 1972281.2 1496015.8 1339663.8 1827823.5 1971919.8 2094416.1 1770084.4 1726439.6 1404197.3 1310307.5 2453933.4 2220330.6 1858423.5 2361906.6 1830506.2 1600283.7 1657878.1 1623832.8 0 0 0 0 904212.1 0 2079858.7 1716357.6 2112947.1 777705.7 1178047.5 2423115.6 2419540.2 1794429.8 1741254.4 1857117.8 1593747 1903983.9 2152789.8 2284638.5 2044802.8 1657794.3 2249505.5 1352805.1 1602835.3 1755515.5 781443.8 0 1433078.6 1089399.4 1679034.3 1365778.6 1958287.6 1432644.8 1840548.7 0 1869395.9 2059434.8 0 2279402.7 1775597.5 1195265 1740542.1 1836438.4 2024384.5 1605549 1361186.2 0 0 0 1735186.3 630.794_25 - - - - - 630.794 25 4 630.973_153.3 107226.8 149109.6 0 47259.2 34674.5 95417 68679.8 72295.4 76784.3 53261.5 149555.7 9889.8 44432.3 102268.2 72543.7 63272.7 16923.1 71177.7 53056.6 60271.9 21717.8 59030.5 82532 16097.8 33112.3 61034.9 13903.4 20835 92458.8 96286.4 23709.6 0 0 0 11811.9 0 62220.4 0 33887.1 88271.8 52599.8 19887.6 109688.4 127121.9 72243 107627.3 83540.1 46455.2 6904.8 65060.3 77281.7 66225.9 114791.2 95514.1 74680.8 142553.8 101383.7 74406 69520.6 0 70824.5 0 0 230681.4 19913.6 44288.8 69348.9 57210.2 14250.1 73232.1 69715.5 37273.7 52422.6 91979.7 79105.4 52871.8 36838.3 34822.1 47647.8 30675.2 44279.1 22305.5 82039.5 23854.3 34590.6 25707.7 25185.8 30002.4 58219.8 50714 50723 78578.9 21672.2 128728.2 48337.4 66889.8 0 22876.4 9770.2 53964 54428 43435 45037.7 44389.4 34262.5 38376.4 49744.1 46954.2 56620 39208.4 58523.8 0 0 0 0 66344.3 59124.2 49550.4 0 0 181991.8 0 0 0 0 0 38229.1 45956.7 50405.4 46730.3 33208.1 0 0 0 0 53723.8 0 0 306944.3 0 32923.1 41212.3 44797.4 48663 0 0 0 0 0 55647.1 36631.5 59010.2 60346.3 149521.7 77970.7 21885.9 16456.7 31865.4 38692 28112 121492.2 63967.7 0 114894.5 15810.1 45960.9 104812.5 51740.3 51481.4 82958.6 50810.1 66432.2 250327.8 0 10117.9 21505.8 67369 32239.2 78869.3 191639.5 64092.7 71716.9 20969.7 65834.9 38443.8 61745.6 11487.5 117313.6 68913.8 0 52008.6 85863.2 22311.5 11351.1 71583.6 46665.3 23400.1 36999.7 21251.3 40885.7 43204.6 39633.8 0 0 0 0 84329.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215834.4 0 54608.8 630.973_153.3 - - - - - 630.973 153.3 4 631.2409_52.1 0 0 1294925.9 0 293563.3 0 198915.6 0 499698.3 0 838642.9 0 302902.4 256422.3 234421 0 0 682096.2 1725263.6 0 289469.2 0 0 246263.9 0 163038.9 449525.2 3468495.7 347155.8 882893.8 132385.3 156658.5 1481829.8 243127.2 2918869.9 1083283.2 765589.2 216062.1 447237 838723.2 454430.6 362615.6 2303853.1 0 358422.8 164064.6 342096.5 0 293942.6 242003.3 631749.3 132482.2 767211.7 317357.8 353135.1 0 0 128133.2 276579.7 224763.6 0 477945.6 197017.8 0 0 1711503.7 0 834987.5 683493.5 433437.5 0 2974936.4 461276.1 275245.4 513806 293575.9 167543.3 90972.4 1083573.6 149399.3 3320589.5 265677.8 1097912.1 57125.2 1067399.9 369800.2 30234.9 27626.4 58385.4 1174884.1 1117004.4 2245366.3 1875663.7 38528.2 0 855667.4 1676606 212798 146731 788401.1 175629.7 0 0 533625.9 0 0 1286423.7 259548.8 0 1082493.5 1687441 0 1719045.7 84281 822701.4 474124.6 1648761.8 1668116.4 730163.4 0 2262046.6 2892667.7 0 0 522761.7 65956.7 1807544.5 0 646069.2 142128 0 2467950.2 1186443.8 0 0 3279456.5 1270497.7 759971.5 0 0 546513.8 811638.3 2527047.3 424726.6 601087.4 951618.5 1634359.3 1828503.1 1273058.8 644695.6 648150.2 124725.3 2890961.6 1015253.8 752550.7 0 66958.1 558480.4 4682921 184935.3 248989.6 96857.4 295639 0 1931552.7 1755161.8 0 102853.2 1138106.8 110974.2 76971.5 47206.3 472431.8 338394.4 153475.6 3052274.1 515036.6 70069.4 391772.7 104742.1 856433.2 928963.6 0 1316469 653333.9 0 870099 59326.3 735854.9 205812.4 59287.3 0 302991 150278.9 357854.7 174782.2 1361508.5 1310156.2 644271.1 390588.8 334133.3 367052.4 1026915.9 0 399990.8 517770.9 369209.5 327909.9 444794.9 286518.5 439047.4 368456.6 353260 501991.7 236498.5 390887.5 1430129.9 1432302.7 0 427498.9 1271862.8 342796.3 371399.8 353032.9 351355.9 288214.9 2470905.9 223510.2 415027.2 1598319.3 733352.6 5597069.6 636950.9 322837.8 0 331863.1 793991.6 596960.7 383390 715406.2 397735.4 908437 1004950.8 390541.7 342084 530395.8 716857.5 631.2409_52.1 C18154;C18155 3-Hydroxyethylchlorophyllide a;3-Devinyl-3-(1-hydroxyethyl)chlorophyllide a;Bacteriochlorophyllide a M-H;M-H Multiple NA;NA 631.2409 52.1 2;2 631.3056_193.7 683847.9 195108.8 458468.2 403959.7 3093.1 398955.9 435046.7 1114230 687669.5 155995.3 323742.3 372034 259109.8 551949.1 423030.9 428214.8 0 105125.2 732462.6 373472.1 2529.5 297507.3 337375 121691 634986.7 517278.4 477457.3 510271.4 316135.5 88844.5 0 1148486.4 510453.7 0 981366.6 465554.9 139929.7 546496 619371.9 301324.9 593815.3 429725.6 252370.6 358151.7 265438.8 396904.3 464838.2 542917.7 427603 276521.8 287398.4 170225.7 364295.6 346012 683807 387339.4 379241.3 532747.7 96475.1 489483.7 858275.7 502785.3 320968.5 585647 918384.1 202913 727555.2 106822.5 120314.5 83692.6 451607.9 322595.3 137374.1 575436.4 390134.9 400207.8 215031.1 199858.4 540114.8 76896.7 1035498.4 79456.7 246048.7 41045.3 542432.7 630145.8 494471.4 272042.5 568217.2 52266.6 920057.8 1065185.6 763307.7 514521.4 67511.6 551623.9 168467.7 319076.7 316407.2 205309.5 327509.9 378719.5 352569.1 140432.7 287580.7 228744.3 222936.8 269097.8 446540.5 200218.1 502390 1426833.5 592549 262663.9 157115.9 230782.6 201574 167995.6 436133.5 419735.1 422540.4 318919.6 645601.2 376345.3 125441.6 638515.7 509245.1 529261.3 193516.9 223411.6 269225.9 525831.5 299399 1530032.7 229323.6 454984.9 158252.9 0 289191.8 466228.9 396475.6 299969.3 373579.6 370264.6 470742.5 493263.8 211172.3 392695.9 254935.7 213176.5 247630 283476.7 556676.9 158952.6 689625.9 474075.7 712094.7 289604.3 161279.4 1085884.6 410314.8 241951.8 415530.3 290558 291789.2 411261.3 238862.9 348668.1 974220.7 626437.6 117215.4 102557.4 410895.5 221531.1 142388.4 257335.4 418579.7 1128219.5 0 296265 907675.9 165705 268869.3 145005.6 168720.1 149289.2 771762.8 160598.8 154656.5 386769.7 242807.3 211706.9 706860.8 213059.9 396554.8 530193 485752.4 293844 382434.6 262950.9 198462.7 934038 152049 265177.7 358036.8 181109.1 180345 226755.7 744685.7 176064 763885 984413.6 440207.4 842603.4 215896 303931.3 841052.2 275015.3 242315 350675.7 283785 333736.4 384698.4 171845.5 171757 488265.7 0 199287.9 0 317539.7 186005.3 175851.4 225389.4 0 0 131387.6 763500.5 623337.9 158850.5 281801.2 712636.8 814370 435505.9 244619.5 226073.8 216108.3 477758.6 631.3056_193.7 C10732 O-Methylptelefolonium 2M-H Unique NA 631.3056 193.7 4 631.38_219.1 283126.4 261178.3 546145.5 421199 49837.4 31339.3 5641.4 312756.8 129023.2 93826.4 0 152273.7 41971.8 270730.1 0 78319.9 43840.7 86169.1 344073 169763.4 0 57284.8 1119337.8 48802.6 194835.8 481284.3 433255.9 211698.8 147988.8 0 34372.8 478181.7 77804.6 1045661.4 902241.1 117668.8 105019.5 140941.5 126781.5 127198.7 77765.7 147878.2 0 112983.8 128681.3 397192.3 76043.4 139631.9 354293.4 401199 333215.1 214121 433524.7 415694.9 260001.1 66444.4 215534.5 138763.6 0 502906.4 491204.1 203020.8 91612.1 195737.7 413599.4 33136.9 115989.8 27276.3 711283 0 157282.6 159314.8 0 0 571708.6 405728.6 74198.3 0 100448.8 0 253527.7 208344 0 26732.2 183590.6 175800.7 217853.7 200676.3 34678.9 0 756834.7 254572.7 164071.5 0 20078.6 182561.7 133646.2 255422.8 244530.6 219552.1 135718.5 168684.6 162826.4 105185.9 0 0 105094.8 128085.3 2556503.4 0 0 227251 0 142005.5 153600.4 234596.1 143285 128520.6 131208.7 0 165716.8 380430.1 136018.6 157795 0 0 198181.1 524406.4 0 287761.2 119528.2 104671.7 196176.5 170852.3 156469.7 0 0 0 123283 441394 139616.7 140120 155201.3 292998.9 186425.7 147935.5 143073.7 154882.9 116950.9 200313.9 110626.1 97879.6 0 277636.2 0 89720.1 2074800.4 70781 291719.7 47380.8 39636.7 99646.6 755879 0 60903.8 129722 0 0 108684.1 511653.6 0 22479.7 40055.1 104507.9 86058.2 74439.2 0 19720.7 0 0 0 55551.1 0 200484.1 708983.4 0 175555.9 0 747021 78307.5 0 0 0 41298 407773.9 0 106457 0 63874.7 20765.6 34162.1 0 157420.6 0 0 0 0 0 254368.4 0 0 239143 0 0 0 0 0 0 0 0 0 0 27842 58370.1 0 703321.1 54330.9 0 0 1372799.1 0 884681.9 0 0 0 0 0 58883.1 0 0 7071.4 0 0 0 0 14703.5 0 631.38_219.1 C08964 Oleanoic acid 3-O-glucuronide;Silphioside F M-H Unique InChIKey=IUCHKMAZAWJNBJ-UHFFFAOYNA-N 631.38 219.1 3 631.4752_222 0 2230039.3 2058249.8 674510.4 774337.8 660453.5 3808385.3 483773.8 4817696.1 2907640.5 639943.9 4829227.5 489507.2 422853.1 551423 1129160.7 2657674.2 981820 1419931.4 4323127.5 1916386.8 1365622.8 270836.4 1324857.9 1295693.9 488099.7 0 992861.5 822705.5 888000.7 953180.4 811842.3 1082754.1 663643.6 0 457786.5 2638760 681592.2 322604.1 1667615.7 0 978110.2 7219259.2 1571124.3 1507012.6 659128.1 1556422.7 634879.1 947239.3 0 0 490139.7 755638.4 0 618339.7 548935.5 3052669.9 2918567 608001.2 795314 2379068 1022584.4 538938.2 505907.9 3153580.7 3156191.1 472132 473811.8 1081858 2500229.1 998681.9 4279488.9 754019.8 4247337.3 1117404.6 1867608.2 182558.4 411975.2 1395082.1 4850797.3 395524.6 1286001.9 2865821.5 427055.6 654438.5 258262.9 1256935 557833.3 1819871.3 1203818.5 533104.3 595477.2 1071564.5 616797.3 881474.3 1080650 8168597.5 2101440.8 2839498.6 1508379.2 601080.8 2254058.9 1269330.9 0 5084755 37838.5 3132960.9 1998397.6 2664965.6 2610454 151132.3 0 3248005.3 164269.2 4422074.8 0 5937406.4 1476997.2 2720671.4 609146.6 0 3480138.4 596708.9 2307469.5 2713404.7 3522737 1222511.1 624041.3 711888.1 144483.8 0 4131198.9 3894570.4 2027627.1 167939 0 800860.8 0 1001190.3 1920216.4 1346931.9 1787374.9 0 0 3285970 2146639.2 2351929.9 2144798.4 1050388.5 2093446.4 2647306.4 2156943.9 535318 657108.4 5297091 414014.5 728865.6 288267.6 229625.7 2868143.6 444456.2 275710.2 313051.1 3936698.6 2856284.1 5594192.2 2542482.3 3057342.5 387985.9 256363.1 506301.8 940876.5 517385.5 1799770.2 1821400.6 167843 1536584.1 308484.4 3359147.7 1588268.9 1246401.3 99452.2 513505.6 489750.3 3227134 1075933.3 164222.7 279222.5 83322.1 2415911.2 0 203332.3 654516.7 4107014.2 2470831.5 435266.9 4848811.7 2846577.9 1551840.4 1736736.2 1659081.9 2691765.5 2141532 979671.6 512753.7 1274276 1098308.4 485507.5 656488.1 1282469.1 833764 1073472.5 5498369.4 368697.8 775387 470424 8215293.1 342084.2 2871407.5 718757.4 3680432.8 1507111.2 1196341 1288752 1230606.3 1192912.3 504541.5 657601.6 1818500.7 0 980310.8 1253922 2387437.4 3069852.1 0 877306.1 0 1367344.6 985448.6 1473059 0 1219511.7 633288.3 1348541.9 2248105.5 1310506.2 454566.3 631.4752_222 - - - - - 631.4752 222 4 632.2048_19 0 0 0 985737.3 0 0 0 0 0 0 174000.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358215.6 168603.6 0 147390.8 0 0 0 0 0 0 0 0 0 0 0 0 0 169500.6 0 0 0 0 0 0 0 0 0 253482.8 315661.5 185749.3 236301 290270.6 399693.3 243316.2 398688.3 114723.6 0 692543.4 96158.5 0 310104.1 0 93870.4 0 0 0 0 0 0 204195.7 426754.4 141581.6 0 263418.8 248596.8 102285.1 0 381521 0 140495.4 136037.9 0 0 0 0 0 398329.1 208242.5 0 0 0 0 0 0 0 0 158260.6 142584.3 0 0 0 0 0 164824 0 0 195212.4 0 0 0 0 0 0 0 0 0 243598.5 0 0 0 0 0 0 0 0 206770.2 0 0 0 0 0 0 0 0 209203.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514517.2 0 0 0 0 0 0 0 0 0 0 0 238796.2 0 247346.4 250383.1 292568 166833 222268.3 206071.6 182515.2 0 334491.5 236698.4 378156.7 0 0 0 0 162711.9 0 0 0 218361.9 0 297574.6 275817 0 0 0 0 0 0 0 0 263611.8 0 585068 0 0 0 0 0 0 0 632.2048_19 - - - - - 632.2048 19 4 632.2446_54.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642480.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264730.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620118.8 0 0 0 0 0 0 0 0 0 0 273941.1 0 0 0 0 0 0 0 0 0 398674.3 0 0 0 0 0 0 160292.7 23371.4 0 0 0 0 0 399506.7 0 0 101806 581502 0 0 0 0 0 0 504063.2 0 0 514202.7 888646.6 0 0 0 0 0 0 0 44394.7 0 148099.3 277210.5 0 0 756851.1 379300.7 0 0 0 181177 0 1262027.4 0 0 538580.8 0 0 433414 255689.7 127570.1 0 994883.8 239155.9 0 0 0 182534.8 1460599.3 0 0 0 0 0 375921 0 0 0 302371.9 0 0 0 142901.3 194331.9 0 720554.1 0 0 0 0 0 281452 0 0 0 0 133614.9 0 0 0 0 0 0 0 0 0 0 241966.3 0 0 0 0 0 0 0 0 0 0 0 110582.1 0 0 0 0 0 0 0 233045.8 0 0 0 0 0 0 0 0 202390.8 0 0 0 0 1116352.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215722.5 632.2446_54.8 C18154;C18155 3-Hydroxyethylchlorophyllide a;3-Devinyl-3-(1-hydroxyethyl)chlorophyllide a;Bacteriochlorophyllide a M_[-0];M_[-0] Multiple NA;NA 632.2446 54.8 2;2 632.3164_204.8 22182616.2 14096114.1 14509317.7 13363342 15654966.3 24856700.4 24874903.8 18880106.8 25426419.7 21438845.8 22297543.7 20567466.3 20611909.5 22899465.1 21576002.9 18357761.5 18844149.7 19420522.2 28071953.6 22025886 20720258.6 30476082.7 26443964.5 23150963.9 25948460.1 16970826.8 17205462 27985923.3 33169313.6 22500401.6 19909591.3 24920497.6 23529636.1 20169125.3 11633390.2 23359640.3 20884060.8 24112919.5 24786281.4 20102522.7 26122752.9 21758304 19178423 19632223.6 20171322.6 26277952.2 17960884.2 25087644.8 15802028.7 17465276.4 16724618.6 11936183.5 12226915.1 12390448.2 21661361.6 21681640.2 23372231.7 25069196.6 19315120.4 21607205.3 24662504.4 25143465.7 22383696.1 23185912.8 24499573.7 19219327.2 23631235.3 16305260.3 17389372.1 15713154.6 21638306.8 19189401 23233379.2 25601064.1 13407156.5 13711481.4 18989057.2 25450420 22272280 22239481.2 25903626.6 23193730.2 21234953.4 17767554.1 27032423.1 26203655 28051450.6 23558704.6 26768254.4 18246279.9 28349762.2 30134976.2 27827190.2 28749232.2 19399289.5 24861656.9 25194512 16387717.3 15550103.4 15077740 15302286.9 15674045.9 15611908.8 19843925.5 26067198.3 23014137.3 20812142.8 20721234 23784357.1 22072752.3 23267342.2 27500909.5 23842747.3 26026911.6 24482768.8 32803845.5 25923292.4 23236955.3 22426352.6 24459099.9 22617941.3 23791440 26545395.4 17594741.1 22246067.3 22871077.7 19026449.6 25881516 24231524.6 22074944.6 24048626.4 23453571.3 22324115.1 28957396.5 29200422 27775032.3 20874935.1 8997014 24684166.2 25741107.7 25138935.4 23713009.8 21208279.1 21449906.1 21033663.2 19539957.3 16162390.1 16307882.6 15744975.7 15633810.6 17613525.6 16304502.6 21767506.4 19986940.5 18842222.8 25107487.6 29121676.3 21698403.3 18255368.7 22515981.5 24831511.6 28105159.3 21033323.9 22868887.2 25711502.7 18181573.9 23100590.1 27003730.7 33268103.4 24338999.6 25386162.5 33038026.3 25171333.4 17671621.5 16627097.2 24774682.8 17264723.6 19461330.3 19359226.7 22495457.1 30534401 22995477.3 19088396.2 23196691.3 14307490 20475386.1 22267617 28888852.6 16629438.2 19987282.6 23838612.5 21386332.1 22687950.4 18056879.9 22671226.2 22170734.7 15559541.3 9199454.6 13943033.6 13617059.3 14535842.7 14646243.7 20901297.7 25399756.8 23752526.6 22047581.7 17462805.9 17748258.8 24131007 16768574.1 26023952.2 29227669.7 26545053.9 21648136.1 16705738.6 21332008.7 24568755.3 22922024.9 20803898.9 26061735.7 24494556.9 20059801.6 16376865.5 16541726.3 20723938.9 26768740.9 23953774.1 17011399.5 17613604.9 25013917.7 24519044.2 36255151.3 24260355.8 15225097.5 13762519.7 22102924.9 34199642.4 28266903.4 19743864.9 17654828.3 23923738.5 23178480.6 25207685.4 17427207.4 20160508.5 20229405.9 26818112.7 632.3164_204.8 C10016;C12002 Zizyphine F;5-O-beta-D-Mycaminosyltylonolide M+Cl;M+Cl Multiple NA;NA 632.3164 204.8 4;4 632.4766_230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217889.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365214.4 537998.7 515779.2 370547.4 169917.2 209702.7 208209.2 0 0 0 0 0 0 440561.4 0 0 307443.2 0 214716.4 606604.3 1162204.4 267367 0 0 0 275246.5 0 897170.7 1125027.6 4018891.1 0 0 0 0 0 105060.9 1027358.7 0 0 0 0 0 0 2290343.4 66545.7 0 0 0 557105.7 0 928299.2 1012779.6 410612.4 738670.8 595555.3 1165314.9 0 0 537562.5 0 0 0 0 0 0 0 0 0 399450.7 0 0 0 0 0 0 0 0 407251.5 488921.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000528.4 821994.1 142500.8 194320.9 0 0 0 0 0 0 0 0 0 0 0 0 325812.9 0 0 0 2848714.6 0 0 0 0 0 0 291786.7 0 0 0 0 0 0 0 0 222950.2 0 0 0 0 0 0 0 0 0 0 277048.9 0 0 0 632.4766_230 - - - - - 632.4766 230 4 632.4821_204.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306814.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472610.5 290380.2 1139107.9 0 405354.9 0 0 0 0 0 0 0 0 0 316492.4 559204.6 0 0 286838.5 0 0 0 0 269548.5 0 0 0 304397.4 0 750917.7 0 646443.2 0 0 0 0 0 551019.9 0 0 0 0 0 0 0 0 173371.4 0 0 0 0 0 0 0 867615 0 0 0 0 0 0 0 651618.4 0 123971.2 0 594721.7 455697.8 0 0 150984.5 0 862489.7 0 711852.6 0 0 0 0 378531.7 0 0 899353.7 0 0 0 0 0 0 702800 0 0 0 0 0 0 0 286688.6 0 0 0 0 191448.5 0 0 0 0 0 0 0 0 0 363106.5 0 0 0 0 715918.7 0 0 0 571993.7 0 0 352797.2 300236.4 0 0 0 0 0 0 0 0 586704 0 0 0 517487 0 0 0 0 0 0 0 0 334340.3 0 0 0 443700 313519.8 0 0 0 0 0 0 0 0 0 0 0 243326.6 0 0 408442.4 0 339357.9 0 0 0 0 849871.4 0 0 0 416403.7 0 0 0 460885.4 0 0 0 395516 0 0 0 0 0 0 0 0 0 366702.8 0 0 0 0 0 0 0 0 632.4821_204.4 - - - - - 632.4821 204.4 4 632.5278_25.2 0 1338045.9 8737525.6 839957.5 0 0 0 3162553.9 0 0 1126221.6 0 0 0 0 0 0 0 2780041 1641962.9 839125.2 0 0 0 0 852763.2 1195544.3 1828098 0 0 1131634.8 1039241.2 0 0 0 0 2298150.8 1309170.1 0 0 0 0 0 0 0 2634812.7 0 0 1184343.3 1044907.6 764680.9 735535.3 594146.9 221200.2 0 0 0 0 0 0 0 3199288.2 0 0 0 0 3964772.1 0 0 0 0 0 0 0 498173 428629.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1378716.2 0 0 3194356.7 2588929.2 0 0 0 686932.1 1827524.3 3195027.1 385855.8 689791.8 4217269.3 0 0 0 0 0 0 0 0 0 0 0 1888232.5 0 0 0 0 3620792.7 0 0 759654.6 1604382.8 0 0 1957072 0 0 0 0 0 0 3409835.3 3193589 0 343055.2 0 0 0 0 0 0 0 0 1379175.9 697617 2169417.3 21276.9 0 2202111.2 829178.1 827223.4 2172007.6 0 0 0 509087.1 2605261.5 0 2749986 0 0 5386636 1174151.6 2257923.8 0 0 0 0 0 0 3762911.9 717553.3 1053644.1 0 4799239.7 0 0 4966509.6 410718 0 0 316172.4 0 628942.8 0 2604288.4 0 489356 0 0 2090491.7 0 0 4109540.2 1167944.3 1787205.5 1759654.1 734873.4 1722660.9 653117.4 845925.1 0 0 0 1489584.9 2224600.4 0 0 5632303.6 1236732.6 1339688.2 4338771.5 320559.5 1263633.7 0 152183.9 3970942.7 0 1224458 878777.6 2649977.1 1310563.1 855014.9 3564590 6856318.2 0 0 2731280.8 0 706193.6 0 993042.4 0 830721.3 705094.4 658762.5 763005 0 896616.6 864921.3 0 4902346.5 1018155.1 1460790.8 0 632.5278_25.2 - - - - - 632.5278 25.2 4 632.6551_23.8 640134.7 3423640.4 2519780.2 4539040.9 0 0 0 0 1496070.6 0 0 0 0 0 2009759.3 0 0 0 0 0 0 0 0 0 2093064.5 2881223.1 4046059 1366864.9 0 0 0 0 0 0 0 2249077 0 2328154.7 0 0 0 0 0 0 0 1010057.4 0 0 3184655.4 2601683.4 4526354.6 3105205.3 4293882.5 3171250.1 0 0 0 0 0 0 0 0 830029.4 0 0 0 0 0 0 0 0 0 0 0 2672832.4 2807606.1 0 0 0 0 0 0 0 0 0 0 0 0 0 485384.6 0 0 522167.1 0 0 0 0 3236787.9 2649055.1 3914626.1 2303813.3 2212932.8 2565532.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 770170.5 0 0 0 0 0 3431739.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3658887.2 4392555 5527357.9 1693496.6 3996877 2844222.4 0 0 0 0 0 0 1034764.3 0 0 0 0 0 0 1874938.2 0 0 0 0 0 0 0 1710465 2404947.4 0 0 0 0 0 0 0 0 0 1090054.6 0 0 0 0 0 0 0 0 0 0 0 4250868.4 5326979.7 1890475 544356.5 4854622.2 4299330.6 0 0 0 0 0 0 0 0 0 0 2321634.3 0 0 0 0 0 0 0 0 0 2873459.4 3154382.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2983993.3 0 0 0 2214544.2 2067921.2 1176680.3 0 632.6551_23.8 - - - - - 632.6551 23.8 4 632.746_24.4 5742083.3 3891366.7 7372556.7 7260621.6 5043148 3565576.1 3446576.3 3983635.1 3318149.3 4085389.8 4504928.3 5826464.8 4187776 5335070.4 4962978.8 3751586.9 3997341.3 4505796.5 3643022.2 4668066.7 5240295.5 4230221.3 5660279.4 4080057.4 3664297.3 6598603.5 7049463.5 4177177.8 4377095.5 3144273.9 4149995.8 4178275.6 3403339.8 3087391.2 4204779.6 3659619.3 3910984.8 4195622.1 5048073.1 4452836.9 3694093.4 4758681.5 4327513 3562793.5 3907082.9 3975573.1 5099285.2 3950043.8 5765124.2 8365086.1 2731243.5 2179205.2 6530217.6 5950516.2 6352453 3217189.7 6157454.8 3790811.7 4383649 2917513.4 3726237.4 3618662.7 5747282.5 3864294.6 3341480.6 3701141.8 4651662.1 5771932.7 5534489.4 3490574.2 3253448.8 3845758.7 4742520.4 3093060.7 5400924.4 5926085.4 6607500.1 5162771 4619480.4 4588999.3 4230052.7 5568432.4 4097929.7 4221475.1 2865991.8 3599758.8 4521638.4 5348918 3193237.9 4549870.2 4044640.7 4684303.2 5690281.4 3602925.1 3218540.1 4382194.9 4368160.5 6858011.4 6788800.5 3248547.4 2344619.7 6365784.1 5986375.1 5182131.3 6241362.6 3849401.5 3950673 5795783.1 5306208.2 3632789.5 3976606.5 3791819.2 2796316.6 4167727.7 3817257.7 4561791.8 3667715.4 3761553.2 4155247 4726930.3 4275636.6 5351555.4 4414926.5 6572395.7 3881605.9 3924403.2 3725274.7 4307342.3 4209994.4 4811383.8 4203706.8 5716703.8 6002704 4999161.1 3305747.8 5086999.4 3248731.2 1578437.5 6209014.5 4963454.5 5308101.7 5073340.1 2504686.8 4926857.7 5486790.9 4623660.3 6669545.7 5501299.1 2540982.4 2667350.9 4895554.8 7088902.3 5264056 4492427.9 4731046.6 3021344.6 4789098.7 3110215.5 4199893.5 5605117.5 4202176.4 3991495.9 4783559.8 2224827.2 3960924.2 953002.5 4581119.3 5304240 5673609.2 5190039.9 4888460.3 5044320.9 5402292.4 6036718.3 6222290.8 3246364.5 6362983 1823041.8 3898479.8 5864310.8 5573129.9 5029984.4 5239820.7 5010243.4 4143110.9 4807715.3 4189972.2 5346856.1 4667190.6 6318006.7 4261982.7 4749987.8 4489306.1 4467016.9 5080998.8 5048887.1 5604748.1 4970003.6 3159739.6 1567650.1 5922585.7 5357335.8 5263213.9 5082881.3 4534100.7 3818668.7 4381922.5 4722845.4 4676124.1 5278815 3474956.5 5548216.7 7661488.8 4632562.7 5107958.2 4605079.4 3830102 4217403.9 6095152.5 5545591.3 4028308 4483928.1 4886473.4 5398886.8 3657207 5438148.8 4829928.4 3312841 1680861.3 4909511.5 4738603.9 5926916.7 3093205.7 5622382.3 0 5633057 5071711.3 2359830.3 5264201.6 4387328.8 5789389 5034472.7 4584989.1 5707390.5 5216588.4 2484794.7 3635547.2 632.746_24.4 - - - - - 632.746 24.4 4 632.7784_19.4 0 0 0 0 0 4950030.9 5409430.4 0 4493541.9 3049313.6 1288210.2 3995648.6 4156573.6 0 4744552.8 3489956.8 4292247.5 0 3789733.7 0 2466404.9 0 0 0 7028083.1 0 3424618.9 0 0 0 0 1262046.1 6722624.1 0 3877289.9 3454968.1 0 0 2278366 0 0 0 6552180.6 0 3225503.4 3936312 0 0 3792093.9 0 1240931.3 0 0 0 0 3687750.4 4700393.7 0 0 3222344.2 0 0 0 0 0 0 5053946.9 0 0 0 4258763.3 3965487.3 0 7167006.6 0 0 0 0 5162592 4408769.2 1849358.6 0 2862230.5 5072307.9 0 0 0 4580841.8 4534072.2 3106214.1 0 5067025.9 3208798.8 0 0 0 3833965 0 0 0 0 0 0 0 4657433.9 0 1247513.1 5810167.3 3764487.6 0 4937091.9 0 0 5335646.3 5378969.6 5347536.7 0 0 5951500.3 0 5038347.8 5304128 3986218.8 0 5387116.1 0 3810349.3 2859201.9 2883525.5 4926971.2 4174269.3 3813143 2371916.1 0 0 0 4530572.4 172265.5 4623817.4 0 0 0 3244219.6 4662431.5 4950357.5 0 0 0 0 0 0 4415370.3 3430585.3 4186404.4 2431454 361195.8 5710029.1 3636844.1 1181297.9 5204816.7 1792401.9 4153476.1 0 5011540.2 4407933.8 1659330.6 0 5236018.5 0 3379079.5 5291808.6 5093573.5 6017112.8 0 0 0 6287025.2 5417305.3 3650915.3 0 0 0 3716986.4 4414372.3 0 0 0 3149465 4796730.7 6007386.9 2512044.1 0 0 3429353.4 0 0 0 0 0 0 0 0 0 0 0 4418581.5 0 0 0 0 0 0 0 0 3267137 0 0 0 4339031.1 0 0 0 0 0 0 0 0 0 4332285.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632.7784_19.4 C18093 Iopodic acid M+Cl Unique NA 632.7784 19.4 4 633.3218_204.6 2787715.6 1869283.2 1898956.9 1890354.4 2058923.5 3206568.6 4706478 3864641.7 3364027.9 2736590.2 2961988.6 2685248.2 2756129.8 3106297.9 2941042.3 2421256.8 2584654 2384264.7 3392071.9 2878047.3 2643894.3 3687520.3 3395950.5 2944892.1 3228058 2234770.7 2104851.6 3454672.6 3983349.1 2788985.9 2541809.2 2964479 3009187.5 2564526.4 2597639.2 3061244.4 2742423.8 3267777.3 3352300.9 2717242 3670784.1 3063124.4 2798105.2 2652692.1 2834521.2 3464384.7 3732022.6 3259353.8 2156642 2274564.2 2158156.8 1763472.4 1838698 1819792.8 3098166.7 2891309.3 3154836.8 3326229.6 2568576.3 2952612.3 3176274.9 3375961.6 2977601.3 2987029.8 3196650.7 2640998.3 3078492 2164527.8 2504703.9 2341229.2 3270781.1 2767749.1 3269890.8 3609080.9 1963058.8 1998473.1 2740292.2 3608788.5 3228112.2 3083273.6 3565807.5 3136100.8 2880185.8 2341728.8 3512028.2 3325533.9 3427904.2 4362870.4 3190746.2 2230193.8 3382773.6 3675054.1 3402972 3427983.6 2465647.8 3078262.7 3802215.6 2134004 2038211.5 1981739.6 1976291.5 2833284.5 1971344.8 2526808.9 2891345 2971428.1 3736697 2533995.7 2997454.3 2790830.7 2768844.2 3114346.1 3910648.7 4202423.2 3857436.6 2920625.2 2621582.1 3667501.3 2589600.6 2979605.2 2678624 2895218.3 3181629.6 2152682.1 2713433.5 2899338.2 3363629.2 3303852.3 3196328.8 2810202.9 3128021.7 3087133.4 2928342 4456441.4 4516452.4 3069109.3 2662539.2 1406673.2 3222355.3 3380250.9 2753911.6 3156821.2 2731209.2 2877356.6 2822416.6 3621373.5 2118128.7 2098778.8 1956275 2101184.7 2309983.9 2195130.2 2827030.6 2605036.1 2525680.3 3182807.9 3396818.5 2628446.1 2270702 2728495.5 2996648.1 3369930.3 2527024.6 2704585.6 3011507.2 2273319.8 2677891.2 3630916.9 3863675.1 3049773.4 2614552.1 4013991.5 3119989.9 2310510.5 2283092.4 3222052.7 2402008.4 2794846.9 2638714.8 3015963.3 4153338.5 3268594.2 2715316.7 3606478.4 2413668.2 3370351.5 4887720.8 4081482.1 2616792.9 2963093.3 3393158.3 3099634.6 3293522.8 2687611.9 3171850.8 3096429.1 2387471.5 1589412.1 2130199.6 2144130 2261611.4 2270407.2 3045910.2 2962500.3 3458251.1 3199005.6 2541247 2513946.8 3393092.1 2361532.4 3653593.8 4111685 3845931.4 3143261.5 2438565.2 3005166.9 3337175 3155487.7 2957499.5 3565990.3 3355767.2 3764505.3 2315103.8 2317626.9 2692805.3 4493218.3 3086773.6 2244703.5 1991568.1 3153384.9 3047976.2 3391399.6 3118415 2021565.9 1808908.3 2886456.9 4254682.3 3556364.7 2537547.4 2266021.8 3158707.7 3004316.3 3142625.8 2358785.2 2259114.7 2253600.4 2816808.6 633.3218_204.6 C08516;C08530;C10692;C11980;C12238;C13730;C13794;C14988;C15007 Amaryllisine;Lycorenine;Haplophyllidine;Avermectin A1a aglycone;Papyramine;LY382884;Pitrazepin;4-Nitroestra-135(10)-triene-317beta-diol;4-Nitroestradiol;2-Nitroestra-135(10)-triene-317beta-diol;2-Nitroestradiol 2M-H;2M-H;2M-H;M+Cl;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 633.3218 204.6 4;4;4;4;4;4;4;4;4 633.4953_225 1783259.8 937881.1 1157491.5 1112502.8 1370959.2 1059909.6 625412.4 955783.3 1159700.1 2758032.5 2643796.4 994246.4 1637351.4 1122393.7 1179317.5 953984.5 1317587.3 1637328.5 2532777.1 1888087.2 2492800.1 1624488.9 972968.6 1518732.4 2176663.7 1344654.7 3618829.4 2425698.5 1759071.2 1913824.8 1664917.9 1014218.9 2017876.3 1635431.8 1738956.4 1124079.7 1655908.7 2210596.7 885184.9 3056085.7 786355.8 4235671.7 3608465.3 1891760.3 2682555.2 2154277.4 1948332.1 2373511.7 5341966.2 2277167.1 1313298.8 658998.7 3611509.5 1389113.1 2319240.2 2201634.8 1755790.1 1504442.8 1240072.4 1450061.3 4052096.3 2859625.4 2768815.5 1766594.7 2172872.9 1691954.1 688826.9 784080.4 1555258 1609033.8 3466067.4 1121084.6 1069072 1793882.7 1100828.6 1744552.8 0 1212254.4 4327016.2 3951614.5 1585182.5 2341404.1 3067753.9 1490786.5 829627.7 258606.2 1209837.4 1098293.3 2115273.1 1443933.8 1075205.8 1321877.6 1912812.3 0 2827215.7 2331989 2709043.5 2048256.4 2028621.9 0 979199.6 1591494.5 1621818.8 1038340.8 2737687.9 1339958.7 1654512 2234329.4 2243373 3549570.4 1197871.1 1523021.8 2005924.8 1534562.1 1947800.6 1369805.4 6182926.8 2222707.5 2585258.4 2168341 948999.2 2170783 1462442.5 1510273.3 2094068.4 0 1587034 2018781.2 1349327.5 1687250.2 1211815.2 3471203.6 2308456.3 2567115.6 2380247 1483648 1468462.5 747165.4 1373830.4 2658474.7 1128842.7 3601602.1 1234757.6 1041921.1 0 1885605.1 0 0 910301.7 0 1426304.2 0 631019.4 0 897217.1 1874339.3 2257433.2 2343749.5 2015517.5 3379915 0 0 1718661 0 1657112.7 1925739.1 0 0 1611102.8 1500290.1 1504786.5 0 1331032.2 1524260.9 1875418 500298 2664403.9 0 3323212.3 2304558.5 2706030.2 1698911.9 2086802.2 0 0 4615637.9 1738735.3 905168.6 723371.3 2821041.2 648542.8 2070421.7 1956123.2 0 3196365.9 1343090.1 1550072.7 651178.3 0 0 0 0 1760406.2 2672508.3 882267.8 1722775.4 0 1534292.4 534164.8 1993037.4 2397867.3 2833308.6 2243226.6 1508344.3 0 1195543.9 2569893 0 2299672.9 1763332 1843757.9 2044307.3 946422.4 0 2111353.6 2008131 1452594.6 0 3523716.3 2263849.1 2476324.3 3450432.3 1435570.6 3044210.9 0 1782028.8 1859786.5 3747293 1355162 1674449.5 0 2239537.1 960087 934436.1 0 397721.5 0 633.4953_225 - - - - - 633.4953 225 4 633.5095_243.1 6213969.4 0 4898078.5 4845429.8 0 0 0 0 0 0 10675587.1 0 0 0 0 0 0 0 0 8078594.2 0 5473975 0 9388983.7 3140674.4 5008150.3 5918577.9 10462524 0 0 0 4193362.9 6240680.9 18988128 7320224.6 4233541.4 6658574.6 3644654.9 0 5437195.7 2866792 4222558.7 7963811 6753029.2 0 5325805.3 5560846.1 3441732.2 8177760.4 7551049 6421123 285240.7 7555996.4 3813384.3 2817584.4 0 0 0 9613448.8 1146407 1200797.4 19136334.3 0 1534189.7 13430908.3 4343657.6 718237.4 10491150.1 11075610.4 11656816.7 5339865.1 20618994.6 1932085.6 1424347 6023207.9 5194429 5498825.7 3104042.6 8557839.5 9090951.2 21982075 7001063.3 4083173.6 2452400.9 635811.6 259255.6 2056734.8 1558004.4 3069970.8 1894390.3 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10966846.9 9992422.5 10171985.7 2690318.5 27919208.2 25920697.7 8939469.1 15644320.5 14600143.7 13099948.4 3131147.9 1135343.1 1482505.2 370536.6 9936007.3 11139931.5 399628.4 3053314.8 2892847.3 5740696.4 3208235.9 0 13379912.4 4500583.1 11775592.1 7258909.8 1663487.8 3714347.7 8265892.3 6407303.7 12875473.7 12474856.5 0 12278489.7 10220601.7 6785921.2 4051012 15431648.3 6158749.9 14958442.6 4310451.8 3168477.6 0 2792103 0 18034261.3 3496842.3 6829007.6 0 7302132.1 386283.7 7468606.5 7133558.2 13630048.6 14680971.8 633.5095_243.1 - - - - - 633.5095 243.1 4 634.0903_35.2 0 1685696.3 1136937 2051928.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2165068.3 970351.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717342.8 1367777.6 1436823.8 1822647.1 1897480.5 1814995.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1585188.3 1186245.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1874729.9 595377.5 1209565.8 1722195.9 936825.1 983315.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1336005.5 0 0 0 0 0 0 0 0 0 0 0 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4517303.1 2203842.6 5811942.5 6327801.8 4625389.9 5815676 2467477.9 4632286.7 2523694.2 4011562.3 3929717.1 4179415 5046075.1 4805008.4 4845454 4502163.9 4715093.7 5642164.9 3526432.8 5417912.6 3978259.9 4554328.2 4576306.8 6481069.8 4086426 5075253.3 3536291.6 5597525 4553425.5 4616175.9 6293036.5 4243012.1 8009598.6 3538016.2 6149994.4 4503565.5 3852939.7 4918114.2 3923691.8 5039794.7 4211264.8 4820100.2 5757047.5 4025943.1 5926223 8544100.8 5139493.3 5168573.1 3600279.4 2377736.3 4035725.8 5338794.5 4247404.4 5089371.6 6125517.2 4853951.4 4159210.4 4265917.1 4233416.1 4007359.6 4409175.1 4942288.9 4793770.3 4557502 4441296.3 4931202.9 2641259.3 4766400.7 5206987.3 5194404.3 3576554.8 5649832.8 5684852.1 4745703.8 4134297.7 2870304.6 5113801.7 4058357.1 2554370.4 2746205.8 7922690.7 5343944.1 3499122.6 6478121.7 6069921.6 4792785.6 4611761.3 5984849.9 3152535.1 6163630.6 3581422.2 5335655.7 6456845.6 6619334.4 3614056.8 5319560.7 3375124.7 4270889.4 6142869 6768032.7 5189652.6 3939391.2 5348420.7 4043592.8 4456770.6 3512622.3 4536315.9 5675744.9 5086330.5 3337481.8 4882713.2 4960064.8 4916230.6 4858581.7 5362525.7 3909004.3 5398875.1 6314100.3 3697648.5 4597038.1 4966835.1 3297560.1 6323368.1 6577242 5390464.5 5505518.4 3885184.6 4189699.3 4093808.6 4526966.6 4698093.6 4810937.9 4162223.7 3915026.8 4938347.8 6343139.5 3135113.9 5118255.9 4930770.7 3621290.8 2788137.4 5841262.7 3600946.3 5331595.2 7391462.1 2648713.4 2295303.2 3229629.4 6877876.1 5305122.3 3379028 3989704.4 6757879.1 5609112.5 4662686.7 4998376.6 4498387.9 4719182.3 5929340.1 634.3346_222.5 C07051 Indinavir M+Na-2H Unique InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N 634.3346 222.5 4 634.498_226.1 1218906.3 0 0 0 769657.7 0 0 0 0 0 1336932.4 738923.9 1037853.4 721911.4 686339.5 0 846865.4 0 1502445 0 0 954624.8 0 683187.8 1586245.8 851013.6 0 1474370.6 1142586.5 0 1015586.7 735941.5 0 3765134.3 0 0 967984.1 1405265.6 663411.6 2107792.2 470830 1678130.8 1907697.1 3351143 1756050.9 750558.6 1302937.2 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322469.2 386519.3 348667.7 187850.6 386864.8 410401.3 316895.6 530820.7 292299 339716.3 270409.1 207022.1 149248.7 325072.5 270845.8 143479.2 392412.7 391936 304788.3 236352.3 406764.4 543573 290236.8 505544.9 256328.5 444449.5 361309.4 356463.5 273963.3 468399.1 0 466942.2 397105.9 414234.6 405013 339748 349459.2 469514.9 480045.4 185169.4 490201.2 379901.4 211561 425073 357794.2 0 218754.1 438202.8 269210.8 0 503211.9 415252.3 475654.1 331873.5 390212.8 399977.9 362393 335687.8 370759 121153 0 231987.1 381414.7 305200.2 221691.2 377767.1 392525 372686.4 330199.6 433250.9 356795.2 339849.7 440969.2 361307.1 388570.7 308272.4 490930.7 641666.7 0 0 351168.8 333142.4 396363.7 332460.9 410324.1 274817.6 356652.9 649116.5 245893.8 481235.8 425536.3 285181.5 249375.7 302852.1 311742.3 452888.7 251241.2 338442.2 498849.8 152236.5 435831.5 400899.2 415501.6 333343.3 138776.3 203913 481892.2 446573.5 402183.1 245990.4 154649.1 132619 273340.2 346843 337389.4 358776.6 340156.2 543678.8 290698.8 400845.4 429814.4 350769.9 514180.7 529663 224286.3 397971.5 324408.5 301057.3 499052.6 406373.7 301174.7 367585.9 504735.1 362411.1 262799.2 272417.5 208086.2 398233.9 348231.3 176860.8 364001 415557.6 475938.8 405104.8 389041.8 315618.9 0 298562.8 177954.5 587187.9 366283.1 326267.1 438732.3 247974.3 519364.7 302943.5 228226.7 194875.4 493633.1 636.2534_197.6 - - - - - 636.2534 197.6 4 636.3182_216.7 2524435.1 1493459.1 0 0 1533743.6 1579126.4 0 0 1652917.4 0 1399234 0 1809273.9 0 0 1972862 1411240.9 1011339.1 0 962170.9 1294085.7 0 1292737 0 1281803.1 0 0 0 0 0 0 0 1431864.2 0 0 0 0 0 1436673.2 0 2209410.8 0 0 0 0 0 0 1309116.4 1365784.8 0 1834739.3 0 1101332.4 0 0 2245704.9 0 0 1373628.7 1184596.4 0 0 1510830.4 0 0 1110659.8 965206.2 0 1743406.4 1675099.4 0 0 0 1383308.1 1476756.6 1709765.3 1500655.6 0 0 0 0 1499617.4 2431866.2 1692995.9 0 1047411 2090916.7 2056700.6 1758630.7 1883008.8 1400636.4 0 0 0 1394660.4 1763613.7 1190884.9 1389885.8 1207272.7 1832833.3 0 0 1099885.9 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1576787.8 1622196 1437798.5 1861808.4 1844668.9 1721300.2 1058271.4 2135068.4 1630227.6 1273164.6 1434501.3 1855715.2 1731036.6 1546379 674770 1333064.8 1786571.8 1989857 1234641.7 1448259.2 1640452.2 1510298.4 1819756.4 1132918.8 0 1804251 3032159.2 1745214.1 1418651.4 1794031.1 2270901.9 1786313 1924913.8 2068523.6 2032071 1873697.3 1951598.4 636.3182_216.7 - - - - - 636.3182 216.7 4 636.3396_224.5 1239872.6 373566.2 563514.8 58215.6 379446 1134851.1 1009297.1 1562022.1 1397041.9 2171975 0 1068029.9 809381.1 679561.4 1275475 408152.6 137558.7 258725.8 823396.9 129178.8 0 1092061.9 0 890751.6 222720.8 415627.8 709869 863323.8 1073640.8 690336.7 808593.5 644713.3 826737.4 0 0 549582.4 548896.5 953082.9 693573.9 202398.8 532392.2 1420238.7 796999.3 1887835.8 1314936.4 392499.1 690713.5 0 442080.4 875128.6 398230.8 0 497072.7 987022.1 1308080.7 186556.7 1304379.8 621111.1 586539.5 832642.7 376960.2 608948.6 976019.4 1182428.5 184262.3 166701 414877.5 1448341.8 0 808484.5 1913761.5 584932 1473882.5 157229.3 0 0 0 1147714.8 0 1886017.8 787086.3 0 13069.9 612611.5 0 653414.6 1096818.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003246.6 819275.9 347905.8 0 0 0 0 0 0 311479.2 336230.9 0 344078.1 0 0 0 0 0 0 0 563553.5 581071.5 0 0 409871.7 0 0 334890.4 0 0 1961240.2 0 0 0 0 0 0 259648.3 0 2032216.9 311914.3 344692.3 0 0 0 0 0 0 0 0 0 0 0 0 0 407687.4 324046.2 342341.4 0 1340272.2 0 347699.7 871978.2 0 553056.6 0 842011.7 0 0 0 1152242.1 0 0 0 0 0 0 0 0 0 461574.2 0 0 0 0 0 463574.5 0 0 878175.5 0 0 0 0 0 0 0 0 0 0 0 738108 0 0 0 0 0 0 446182.5 0 700042.6 0 472534.5 0 0 0 0 0 438904.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1060815.6 0 0 0 0 0 0 0 0 0 636.3396_224.5 - - - - - 636.3396 224.5 4 636.349_233.1 34503522.6 22427382.9 26191069.5 28227479 9953103.1 13941880.6 25684574.1 24795866.1 22289797 8318964.5 6854376.5 18636589.8 13222224.7 20082775 11559275.9 15696550 11909192.4 8330151.8 17718956 17022953.7 9575472.8 14615249.1 18828436.9 10973927.2 19910692.9 30667283.3 26363073.9 11307062.4 19336533.2 6641220.7 8087398.9 21174893.6 10807826.1 3843687.5 15852180 12545464.3 10197673.9 17598793.4 28320493.4 16112225 27710057.2 18850631.1 6219749.9 14407447 13702033.6 16889211.8 18395697.6 18992156.2 24093397.6 25612381.8 22829836.9 26123957.1 27554205.5 28931050.5 23242822.3 22602964.2 15805050.5 16863448 13915403.4 15590919.7 29064027.5 18974874.2 22653458.1 22691481.2 28128947.3 18277047.8 29631258.9 15355342.2 10352470.8 15180336.6 17574354.9 18405093 15524407 14652016.1 28447587.7 30064176.2 21418962.8 17718856.3 19241467.9 16161568.2 24273192.9 15808836.9 17239443.7 8025723 13444627.2 2521221.6 16616415 22091716.9 8776328.2 5432140.7 11546461.6 18706964.5 10102165.2 666733.1 2305370.2 12878495.7 7220536.7 15655568.6 16475517.9 22052514.5 22857234 19912121.9 16549928.1 7109778.3 8564932.6 11333610.1 7820396.1 21143938 7847067.3 19082439.5 16264576.6 12949513.3 14006504.8 20616541.3 9066178.7 24802215.9 14758038.6 13185239.4 21077280.6 15083999.7 36051549.4 11809966.7 20851104 36999186 18290269.1 11014943.2 13391998.6 8862061.6 11811954.1 13838493.9 22144148.4 6073959.8 22640165.9 15341658 12456908.3 12635005.9 14164325.6 9360989.5 10694152.8 14767105.7 8973037.6 11864828.7 16667573.2 14495493.9 11687324.4 23195502.1 25042269.7 35299181.3 29269713.2 28599284.3 33934241.7 44122502.8 21954514 11204501.6 14109805.6 15226523.7 13888801.4 11974860.4 10996519 22617678 18733145.3 12065230.5 15087001.7 11384182.3 23472438.5 17947180.3 12756311.2 12321164 19113640.9 16329848.3 13121741.7 11062510.2 10591757.8 16140557.1 30493187.3 13953189.9 12670821.8 10948899.4 23131660.7 15217556.5 12830548.2 13471541.8 10033728.5 15506114 16516024.4 15149425.4 16582282.7 12258011.6 14570211.7 14535513.8 13962903.9 10953062.3 16558477.5 18462182.9 14053788.8 17981274.3 14519622.5 10239095.8 14530472.7 23537791.9 19497647.2 28593284.2 15901441.2 10944901.5 16837432.6 18575845.9 12038714.6 15128998.8 14894393.9 7900646.6 24433830.8 21129324.6 23036974.1 17970347.4 21477997.5 15022215.4 7773170.5 19595293.8 16553374.8 19264919.1 7509674.9 6565867.4 17237855.7 15556668.9 10345860.5 18867092.6 17785158.1 17606557.2 9774553.7 18652464.2 6325384.8 21802764.3 19443362 6585318.8 9879392.3 7079796.7 19098001 29156729.9 5998189 7555310.6 22378407.7 25716109.7 22553811.6 20879581.2 14256082.2 10561064.8 24116489.8 636.349_233.1 - - - - - 636.349 233.1 4 636.5233_27.4 515470.5 3207485.8 1469044.5 3306896.5 821298.4 1476397.8 1951655.4 1043770.8 1930590.3 2158341.7 1868911.5 1063353.3 1613937.3 698579 1099625.1 1391011 1240936.1 1709231.4 2192052.6 2061080.7 1552371.5 1117621.7 1073082.5 869725.9 1886227.6 2713091.1 3480569.6 1808938.1 1304134.1 1377842.3 1774070.6 1353627.7 1323081.5 1151940.9 1144066.8 1613978.5 1696120 1698533.9 1190422.9 1249152.3 1197637.2 1607402.6 1378721.1 2018961.1 907025.2 1003677.3 1464277.6 834214.8 3500969.7 3073782 1297550 1090700 3283884.4 820401.1 1644114.6 1927781 1238580.1 1119445.5 625929.6 1727894.4 1397236.1 2569697 1233142.9 503980.8 2338708.7 1411418.8 1877297.6 1337568.4 1344275.8 2190683.1 1416054 1175842 1954805.9 1754544 2614492.6 2776377.1 441112.7 962632.7 1274461.3 1357189.3 1633801.8 940827.8 1528043.5 984466.4 1123577.3 1327241.6 912354.3 1434157.5 1440548 2178006.7 1751246.5 897302.5 1591225 1393412.6 1573407.1 2799782 1756723.6 2466862.6 2577678.9 3676943.4 2463981.9 2454949 2983016.7 1529510.4 1945875.3 1072713.4 1524164.3 1706945.1 1178549.8 1742510.9 857535.3 2127864.3 1718864.1 1755396.1 1292056.1 1106725.2 1139554 1385167.5 1209301 1210229 1408562.8 1449049.5 1848086.9 3375500.4 1703921.3 1477860.4 549077.5 1243430.8 914066 1000460.4 1317448 1432843.2 1763482.5 1459805.1 1572075.9 1770564.5 911531.3 0 1298765.2 583340.6 1166808.6 1081387.4 987614.5 1175593.8 3033031.7 1433768.8 3654256.4 3388303.1 1928637.7 2163633.6 1570062.7 196774.8 948114.1 1241051.9 1618266.5 1629179.3 1325815.5 1336937.2 1335630.7 1126776.4 739713.8 1426368.4 1545082.4 897509.1 1643987.5 1910505.8 1211322.7 1977148 1741588.9 1027205.9 1427968.5 1475050.7 3252830.6 3572111.7 3340665.2 1142027.3 1024166.9 2123868.1 1581193.4 1729302.6 2140326.6 1512353.7 1343670.6 2322473.6 1366811.9 1166879.7 1417011.7 1519007.9 1525120.9 1957025.7 1500886 1330547.7 1824004.1 1837437.2 591589 1127475.3 3778767 2225375.5 1580709.3 2483386.7 1404920.4 45700.3 503669.8 2163414.7 1706693 1801419.8 1419272.4 891260.7 719624 1674997.4 1812119.3 2436415.3 2447977.7 1744923.9 1524410.5 1717108 1071921.5 1991894.5 1336762.3 2239467.1 2005322 2639932.7 950996.3 732718.2 934280.5 2436589.1 2224064.3 2165832.1 957198.8 2289459.6 895868.3 2895919.3 1914321.7 865471.9 0 1700207.3 1357786.4 1531861.3 687385.6 2136746.7 1277334.3 835610.7 1799013.3 1421774.6 1368468.3 3048504.4 2008943.3 636.5233_27.4 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M-H;M-H Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 636.5233 27.4 3;3 636.5291_249.2 3507419.8 7434129.6 8628516.2 6988863.5 3305842.5 4608312.6 1952100.9 4511435.8 3649177.5 7422327.1 6197007.8 2992103.2 2852309.7 1676734.2 3724043.1 5295775.9 4411495.5 4590105.2 5258726 8336975.8 8949919.9 2945478.7 2029954.7 5962053.5 5077598.7 7731562.1 7186518.4 3889302.7 3387502.7 6677881.1 6896542.9 5066937.3 4973752.6 5004780.2 5130302.3 3309768 8826527 3980747.1 3193936.5 6966876.9 439217.2 5426153.5 11130312.7 6946195.2 6605872.3 4064835.9 8360299.4 4263676.2 8345020 8108303 9257850 9047366.5 8822869.4 8078120.4 5494170.8 5927057.6 8190375.1 7006094.7 5380207.7 3274620.1 5018032.3 7803030.1 2978708.7 4110463.6 3922828.4 9001585.4 2048279.6 3773719.4 6896872.9 6883871.6 6416533.3 5532694.8 2270818.8 5081630.1 8001298.3 7548260 1457080.5 2697337.4 7209094 6933159.5 5807535 3686590.1 5298452.6 4093687.9 2327691.9 1179219.2 3058851.4 2003157.8 8899300.3 4063138.3 3974669.6 4069389.2 4317371.3 3175436.8 6072191 5975844.8 11014824.9 6485412.8 6757128 6550860.3 6166640.6 5496474.5 5094275 3120079.8 8720195.7 4546144.6 6377041.8 3919067.5 6830815.3 6163597.9 4365673.8 3268442.4 5895644.4 3852479.1 8012925.1 2822247.9 7056059.9 5636539.3 4718635.5 4030121.9 2345301.4 7290424.6 4819830.6 5892651.1 4637899.2 7502148 6538536.6 4463317.8 5682049.4 3868123.4 2507090.2 5094206.7 6335111.8 4402464.8 3683253 10935617.7 8267354.2 0 3866921.5 5125213.3 3937882 4119952 1864670.7 2305812.9 11298498.8 5604125.1 7171858.9 13764507.1 4953335.7 5401697.6 5224846.2 6179612.9 4051202.3 3928190.4 11188442.7 3867520.1 5017744.7 3947174 5081690.7 5191384.9 4170105.3 4079947.1 5001323.9 8352434.2 6340796.7 11115223.1 5622238.5 7870240.6 3784535.8 3622734.6 5003767.4 2675167.6 2765026.2 6764557.3 7634609.2 3403591.1 7247388.8 3437527 7058635.6 3749414.1 3651083.4 2686738.5 4974752.5 5685775.7 7497051.3 4485334.6 5156294 3132442.6 2808259.3 5570699.8 1765612.1 4388905.4 5159426.9 7769697.2 6558614.9 3345094.1 11828323.5 10832247.1 4717206.8 7158213.3 6710651.7 6931725 6775900.9 5317566.1 3236490.6 4186191.1 4547897.9 3247423.1 3622531.6 6878978 2683956.9 4659593.9 5526695.3 3269196.4 6216887.1 2542565.1 9803652.4 6194832 3995281.4 4635966.5 6973892.6 3365194.6 6285986.2 6181285.3 5461969.6 9775151.7 3912129.5 5535896.6 6033199.2 3570339.8 5932773.8 11003948.6 3979976.3 7272983.5 0 2888789 1673271.4 9102813.5 4512197.2 4407187.2 1345665.4 6856609.9 6067890.6 4838228.6 5072596.6 9299836.3 3262666 636.5291_249.2 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M-H;M-H Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 636.5291 249.2 3;3 636.6101_22.4 5393018.6 0 0 0 2411902.5 3397787 4403075.5 4004061.3 3302905.4 2223194.9 4082577.1 2296548.5 2071142.4 2808568.5 3865177.3 3095134.4 2091447.2 2649906.7 5231891 3618819 4345138 2648643.3 2642213.5 4648870.6 3139891.9 0 0 2471123.1 2306175.9 3709985.9 1960860.8 2511080.5 4229021.2 3165482.5 3443197.9 2559320.3 3797767.2 4046202.9 2437210.8 3310273.3 3385035.9 3253552.4 2163926.6 728121.3 1051899.4 2239241.9 2516540.4 1008420 1012874.9 0 0 0 1127230.5 0 2732852.3 4786747.6 3099682.1 3015012.4 2248165.3 2918325.3 2776205.3 2558563.5 3136814.6 4111521.8 3107824.8 4006436.2 1847886.1 1927871.5 3898373.4 5607991.7 2780348.7 4256919.9 3150803.1 3982463.2 2897712.1 1285079.7 2600278.7 3504296.3 1857782.5 2776051.4 3396173.9 3391186.8 5561868.3 2102952.2 1727170.8 1445476.7 3763338.4 2915179.7 3652813.3 2261698.3 5025516.4 3351791.5 582455.2 2429467.9 3084203.7 4145268.1 2849205.2 2683979 0 0 0 0 0 2248335 2716602.3 3203567.8 2933799.3 1964415.7 4475180.1 4301228.2 4929856.4 3219742.1 2560329.5 1920270.2 2385422.6 1970141.2 4671949.2 3578717.7 3034861.1 4069033.6 2539952 5804765.6 2965822.4 0 2867715.3 4307602.3 4813671.3 2831503.5 3422992.9 3431314.8 2394818.7 4587065.6 2371308.3 3490012.8 3695480.5 2367443.5 2075496.1 0 2835207.1 2680384.3 1465393.3 3127940.6 2388933.5 1655192.7 2214492.9 3179592.7 929689.7 1160265.3 0 692523.9 0 0 2863203.5 2298989.9 3295976.7 2667803.9 2770948.4 2362223.8 2043785.2 2331647.4 2005491.6 2290260.5 2339162.3 3273977 4656252.7 0 2312603 2462306.9 3989563.9 3452688.4 2046199.5 6106131.3 3755147.6 0 699346.9 2733610.3 2889533.2 5218485.9 3258020 3967018 5125593.8 2196454.1 4249095.4 2942906.8 2148101.2 3345805.2 3018060.3 2855786.2 2603823.5 4646546.7 2014735 2816363.5 3477129.2 2316025 3320329.8 2850023.7 2624286.5 0 0 0 0 0 4387245.7 2957450.8 2472052.1 2391140.5 2226464 2383489.9 3915471.9 0 2717248.9 4750763.5 3129168.3 3465660 2764293.2 5567837.7 0 3669651.9 2233577.9 3752713.3 3793268.9 3582671.1 0 1171890.5 3368117.1 2348339.4 3892159.1 2883447.7 2813130.3 3601461.3 2513433.6 525329.7 3245963.4 3007610 2279860.8 1872873.3 2345129.3 2683823.5 6095251.3 2347434.4 2386845.9 2500053.7 1087450.6 3212256.3 0 0 3474050.7 636.6101_22.4 - - - - - 636.6101 22.4 4 636.7383_24.9 1388302.5 1036729.6 4743130.6 877525.3 2107259.1 545408.8 743584.3 525984.6 2353860.5 481281.6 602884.8 589844.4 487046.3 525294.7 1024710.6 511296.4 1225106.6 915879.3 518330.3 556523.8 1205126.5 1772234.3 1396917.7 1636955 648510.3 821201.6 871764.6 712796.4 525378.1 464696.5 630479.9 574910.1 772665.4 853816.5 407549.4 494959 530833.6 954451.6 562454 474149.9 404967.8 509429.6 649827.1 1930623.2 1533064.4 0 817665.1 551535.4 884952.9 879415.4 2799872.9 882108.8 775406.4 584524.1 908786.6 538451.5 390678.5 401866.8 1529591.1 986780.5 359640.2 2887049.8 1448858.4 652087.9 0 1343651 1231077.4 1424758.7 655588.2 1913523.8 417228.7 499047.8 1285040.2 1840844.1 728648 635444.1 690904.1 2291599.6 427437.1 308782.5 479619.1 1831772.5 3786557.1 409827.3 320751.8 374566.2 410445.4 446528.7 387681.7 526886 2055099.1 490706.9 893921 353839.4 1330769.1 334711 501412.7 789423.9 849588.3 2131557.3 501871.3 868747.4 989949 566711.8 587594.7 1006434.9 544048.5 539044.9 554529.8 820621.7 2333967.1 1749682.7 2178987.7 777581.2 744872 652205.6 0 545197.8 1381077 637953.4 605722.1 595330.6 2148118.1 840943.7 1234139.6 557199.7 471590.5 679547.3 1150482.8 1104068.3 803055.4 664021.5 602637.7 625539.6 598121.9 1707436.1 0 0 582198.6 517980.2 4994166.3 509955 1083355.9 527414 1115659.1 471266.8 637582.4 707559.8 1462675.8 558180.7 1290151.2 1874854.8 749627.4 865702 3238532.8 671992.2 840265.1 598648.3 1268657.7 793059.1 729642.7 511097.5 941527 604669.9 1170278.5 255812.1 893039.8 819476.5 1041091.7 587844.9 1255249.8 494430.9 728788.1 1431310.5 2163135 500690.1 792768.4 516536.5 717034.8 715158.9 771497.4 582235.4 794789.6 557898.8 1919689.9 534333.4 0 699390.8 374420.7 863915.1 894648.1 676866.7 3868596.9 535693.6 762660.7 649921.8 1494869.8 1115730.1 726495.5 438638.5 1151659.9 1134185.8 557888.7 1848684.7 1268538 507928.1 2280662.6 663460.2 528852.7 576820.7 572552.8 466222 1053228.6 1035287.6 542816 2237699.1 364163.3 283422.5 680218.8 538949.8 1387364.6 425779.8 1086635.4 875898.5 4382260.2 552362 2329295.4 2027082.1 607308.8 493166.3 413452.7 975648.4 586501.4 680332.8 0 660038.8 573829.3 1262494.8 841589.4 562241.2 617562.8 554640.7 381404.7 1253857.6 1210287.4 1526143.2 608048.1 636.7383_24.9 - - - - - 636.7383 24.9 4 636.8277_25.2 9412926.5 0 2051913.9 2207565.2 9584983.1 10673551.9 8886673.5 8918760.2 10361721.7 8716900.4 8504508.9 10303755.9 10615442.5 10942449.2 8814870 10460586 11305774.3 9356999.4 9169991.7 9731830 11990382.8 11302310.8 9096388.5 10727147.2 11688764.9 2237208.9 2925083.7 5778099.6 13031998.4 9662633.8 11198572.3 9705127.4 11626588.4 12628274.2 7322966.6 11816232.9 11486588.2 11571509.6 10276508.7 9816049.7 13342528.6 13046068.9 11726650.2 12025941.6 9605991.8 10419489 10989295.5 11309682.6 2688317.9 2148392.4 0 0 1990226.2 1998513.9 11385287.7 9290910.3 12670052.4 12617099.1 11909639.3 8793546.2 11464930.5 5412338.8 9194784.8 10068276.7 10652059.8 9442836.8 10198646.2 10059015.9 11103033.4 8447946.6 8206219.1 9166512.8 10217919.2 9955341.5 1988149.2 2450536.9 11321268.4 10781295.3 10495687.6 10971308.2 10938269.2 10946642 9379993.3 11628749.7 12583894.1 11917152 11331824.1 11555157.1 10036945.4 10272071.9 9616499.7 11016244.9 6250673.8 12459655 12915577.3 11237583.1 10331558.4 2871318.8 3676836.7 0 1945634.9 3864014.1 4081648.1 11852164.2 12500457.7 12163184 11768374.8 9658087.8 12852746.1 9375307.4 9942501.5 10267161.6 9753108.3 8492813.2 10655023.5 13810386.8 12426015.3 10723369 10771383.8 10362934.5 10815531.6 11453891.2 10987963.8 4108701.8 11848220.1 11512520.5 7189468 11864791.3 11288258 10531547.4 11576640.8 10793190.1 10060602.8 10432818.2 11310357.7 9007211.4 10887625.7 2160935.5 12049955.4 10070965.1 10314906.3 11871851.3 10092330.1 11169168.1 9191708.1 8425016.8 2684711.2 3274509.2 0 933751.9 3311988.2 4758185.5 9219239.1 15398209.6 5656414.2 13080454.3 12070421.6 11355272.5 9259808.5 12942830.6 10920785.1 10401019.7 11057179.3 12442475.7 9255793.5 6655131.1 11934989.1 12932561.2 10829324 11182141.8 10998121.8 11514057 11218621.5 3973603.5 4279883.4 10129076 9893204.2 8932865.1 10179261 9998491.2 9160267 10505486.4 12226567.4 10367714 9625721.8 10429259.1 8883925.3 8682056.1 9535083.6 11705979.9 10732063.6 11253232.3 10437830.3 10731036.8 10264580.1 10851846.4 2457706.3 1275316.6 0 0 3349919.1 2989267.3 11632528.8 9380932.2 10629903.6 9335297.6 7596711.4 10838406.2 10309190.8 11421042.2 10047443.7 10127120.8 10361455.8 9771675.5 11521917.4 10951724.2 11166256.3 10805406.7 12414632.5 11394365 11254630.6 8798464.3 2667619 2815431.7 9260045.5 10799961.4 9366728.1 9941626.9 11880480.5 10186947.6 11775409.1 6762357.9 12572985.3 11540167.7 966530.8 12607645.5 11609214.9 10618418.3 11400953.8 11620931.8 11315295.7 11118615.8 11664692.2 3060103.6 3406340.4 0 12053748 636.8277_25.2 - - - - - 636.8277 25.2 4 637.0899_34.3 0 18368220 14111055.3 18592449.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23470803.6 12986558.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13015111.8 10772961.2 22361256.4 28698124.3 21533783.3 18972983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19330002.3 15121305.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17335993.1 13822582.3 16439448.6 22086051.6 12662857.5 12295112.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17814316.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14332366.8 17123776.2 18966602.4 15048556.1 18626104.2 7785780.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19977964.1 10632141.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15457278.5 10530181.4 19513327 19806682.4 15067532.4 13180388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21193478.8 16874274.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13017095.6 8242693.1 14554935.4 0 637.0899_34.3 - - - - - 637.0899 34.3 4 637.1747_229.6 1090041.1 790240.6 0 0 1225726.9 600918.2 235717 1079552.3 1075301.3 228866.2 826977.3 308661.9 506562.6 978114.2 0 264576.5 831127.7 809198.7 0 0 113132.2 156413.4 851007.3 117772.8 68541 390248.3 1676967 478029.6 0 1450632.1 113436 204273.9 134079.4 212026.8 0 158463.2 0 0 0 575758.7 69198 0 0 0 0 0 112508.4 0 0 1340786.7 1034600.4 817198.7 722644.8 0 0 250966.8 252789.3 282941.9 248611 297972 197726.9 249474.3 153000.4 347553 135790 250402.1 0 187290 0 0 333298.2 446389.5 183075.8 0 265355 247779.8 407023.1 0 0 0 242669.2 0 439417.1 396338.1 0 0 3474117.5 0 0 352480.6 148455.7 428665.4 208752.6 0 0 0 0 0 0 299889.9 275423.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254763.4 0 0 0 0 0 0 0 0 1355713.4 0 0 0 0 0 0 0 0 0 0 391010.8 0 181552.5 147597.4 108973.3 0 112367.4 0 314730.6 0 0 0 160888.5 0 0 0 0 112826.8 132109.1 0 247498.3 0 84632.8 0 0 0 778455.7 0 87602.1 85848.3 0 0 0 0 0 0 0 0 2540515.9 0 0 312241.9 465808.7 0 741729.9 0 0 212266.2 0 0 0 0 0 0 0 0 378049.5 0 177200.8 0 0 0 0 0 0 0 0 236591.2 352079.4 0 0 0 0 575614.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47286.6 0 0 0 0 1035349.2 0 0 0 0 0 0 0 0 0 918278.6 637.1747_229.6 C00220;C05928;C10466 Methylene blue;Methylthioninium chloride;(6R)-10-Formyltetrahydropteroyldiglutamate;10-Formyl-THF-L-glutamate;(6R)-10-HCO-H4PteGlu2;Hellicoside 2M-H;M+Cl;M-H2O-H Multiple NA;NA;NA 637.1747 229.6 4;4;4 637.2274_51.5 0 0 162983.1 179980.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197511.3 0 0 183183.6 0 0 0 157494.9 201670.9 0 0 0 1042432.5 0 143706.4 80559.2 0 135421.3 0 0 0 0 0 0 0 0 0 0 0 0 168856.1 309122.3 0 0 192952.9 508870.1 0 96041.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294110.2 199868.2 0 0 0 0 232827.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337310.3 261037.9 0 314708.8 308175.2 321516 0 0 0 0 0 0 460308.7 20320.8 0 57668.5 0 283194.9 156761.2 145907.4 15884.6 74373.1 0 277785.9 238480.6 0 427799.1 278381.3 81549.6 0 0 126318.9 0 0 315274.4 0 0 0 436601.2 74600.9 0 0 0 0 133666 384309.5 0 0 51615.4 472519.8 759176.4 0 0 338081.4 78077.2 0 31670.4 0 0 400154.3 0 0 0 0 0 0 0 272900.7 0 0 0 0 0 0 0 112747.2 570161.8 94122.8 333028.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423640.6 344640 247944 0 0 165818.7 188048.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193038.4 0 0 0 0 199538.8 229937.4 0 0 130710.3 1145253.2 0 136581.7 330007.7 146385.8 0 0 0 0 0 0 0 0 0 0 0 234000.8 160482.7 0 0 637.2274_51.5 - - - - - 637.2274 51.5 4 637.3524_238.6 8226403.9 5271835 5595083.4 6221176.3 2192500 2498969.6 5995146.8 5358289.3 5112284.7 1395354.8 0 4524939 3477628.1 4392667.8 2763908.5 3195955.4 2954770.6 2156021.5 3617538.4 4758091 180086 4019385.2 4904845.9 1894471 5223907.8 5004257.1 7016073.9 1472832.2 2122653.3 0 0 5274397.7 767275.7 368962.6 4174191.5 2959770.2 2225079.2 3690051.9 5902532 2434998.5 6597333.6 4345140.6 0 3351165.6 3178515.9 3574274.3 2910797.8 4685655.7 6514849.1 7047670.9 6031496.3 6610350.9 7938907.8 7437465 6138005.9 5863330.9 3824503 3663064.8 3889722.1 3376312.1 7564375.1 4318644 5611460 5555726.9 7177826.9 3498046.6 7308045 4112862.2 1218467 1646353 3056871 4644030.7 2634696.5 2414291.3 6520329.7 6323450 4720003.7 3750919.3 2693562.7 3116046.4 5823040 2861314.1 4429023.8 638764.3 2475252.3 4666317.1 2655094.3 5510128.4 259986.3 497910.4 2160602.9 1769919.5 2358442 307428 586563.3 1642851.4 696373.6 709240.6 413043.4 425774.6 1988543.9 2390596.8 1790359.6 1619815.9 2392351.5 1817572.5 1965124.9 2055592.1 1888857.7 5976017.9 1571367.3 1729740.1 3130774.2 1921081.2 2701215.3 1855492.4 1707512.7 2214659.8 1958103.8 1719660.9 13089000.2 2387810.1 1835504.7 8090967.9 2178337.2 3536185.9 1645106.3 1984085.5 2307204.7 3057777 2528506.5 2594904.5 1679504.6 3487610.3 2246553 4225479.1 2865662.9 3243377.1 3463263.1 5056131.9 3194482.2 3066849.9 5549290.3 6932391.3 3684202.8 1666797.5 6421177.3 3480501.2 3385039.8 6446438 8430166.6 5007504.2 5562923 2795907 2963072.2 2275446.3 2671973.6 1889196.9 1889468.2 4610085.6 4724468.5 3832827.6 2810510.8 1467844.9 5735895 5297040.4 2466638.2 2139247.6 2366361.9 1796217.5 2618925 1778811.5 2559117.8 5673179 8060939.3 3975994.7 2242095.1 2710112.7 2243444.1 2631620.3 2663442.8 2048930.9 2723094.5 2275326.2 3248996.6 2337134.1 4088276.8 1517607.6 1912207.2 2414421.9 3326852.3 2601176.3 1827852.6 2228505.1 1483675.1 3024142.7 5055576.8 5654209 1984078.9 3894041.4 5889368 6574722.1 2167353.4 2087455.1 2711670.7 2517557.1 3886555.8 3769060.1 1998657.3 2912870.2 2478005.2 2726012.5 3090760.5 2457978.3 2006485 4250520.3 3283512.8 3836190.3 2350249.6 1978585.8 2347630.2 2960471.5 3304746.2 3306549.8 2120413 3307336.3 3473408.9 2027432 2323605.4 2055064.1 4181955.9 4422668.8 4165360.1 3457286.8 1859362.9 4627730.6 2842121.6 2464986.2 5021966.9 2774227.2 5401818.8 4538191.9 4103276.2 2337191.2 2728538.8 2109531.6 6280339.2 637.3524_238.6 C07625;C09085;C09242;C16790 Chloroquine;Calebassone;C-Calebassine;Tabernamine;Coronatine 2M-H;M+Na-2H;M+Na-2H;2M-H Multiple InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N;NA;NA;NA 637.3524 238.6 4;4;4;4 637.3965_171 0 0 113867.5 116222.4 0 0 0 0 501776.8 0 0 0 0 0 0 0 0 0 77994.2 0 0 105139.2 0 0 0 0 115493.4 0 108922.8 0 0 0 0 0 164015.5 0 0 86795.2 0 0 620367.7 78328.6 0 0 0 154663.5 0 0 102936.2 108121 0 0 191958.9 0 0 393133.8 0 0 0 0 0 0 431098.7 0 0 0 0 0 0 0 0 0 0 0 74895.5 0 0 0 0 69671.4 0 97118.9 0 0 0 0 0 0 0 0 0 0 50059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129433.2 400979 0 0 0 0 0 0 0 0 0 0 0 114844.9 71603 0 0 0 82685.2 0 0 464241 43169.3 0 0 0 0 0 67311.7 0 0 0 0 49418.5 220236.9 496529.7 0 0 0 0 0 83934.2 0 0 0 0 0 178698 0 0 0 0 34273.9 437279.7 0 0 0 0 0 0 0 0 0 322448.2 0 0 0 0 105799.5 147805.5 0 0 38201.8 103246.6 0 0 0 96250.6 0 0 0 0 0 98172.5 0 0 136706.2 87580.2 129774.4 0 0 0 0 0 0 0 0 0 0 56690.4 0 111389.8 0 0 0 399889.3 0 516472 0 0 0 0 182943.7 0 0 133982.8 0 0 0 89907.1 0 0 0 637.3965_171 - - - - - 637.3965 171 4 637.5295_249.7 1215794.7 2094695.8 2997431.6 2144769.6 1061393.9 1409008.5 678853 1157227.4 1120498 2164162.8 1843547.5 1043736 763652.4 1102675 1170166.4 2158823.3 1162791 1210294.6 1431332.8 2599876.4 2432115.4 959975.7 656136.6 2244377.8 1611878.8 2333085.8 2135176.8 1230851.3 0 1960134.2 7230242.1 1320311.2 1527475.7 0 1436589.7 0 2206910.9 0 945259.6 1849756 0 1326315.1 2895863.4 2410249.5 0 0 2304002.7 1234291.6 2336066.4 2298636.6 2622150.8 3032005.8 2976170.8 2464341.8 2125189.4 861593.3 2831154.1 0 0 0 1715091.8 2684581.5 0 1207206.1 853028.6 0 445345.8 1009654.2 0 0 0 0 613822.6 0 2231922.1 2320798.3 0 0 0 0 0 711389.9 0 1345462.5 625917.4 0 0 0 0 0 1413208.4 0 0 0 0 0 3820110 0 0 2438338.3 2121337.2 1997055.8 0 4979210.1 0 0 0 1107747.8 0 0 1534464.3 1652150.1 0 0 0 0 0 0 0 0 0 3210707.5 0 2438640.1 0 0 0 1295421.9 0 0 0 0 0 1280211.8 0 1255633 0 0 0 0 1020178.6 1312122.1 0 285750.5 2039379.8 0 2361810.1 2279241.7 1782397.3 2293205.5 0 0 1098525.9 0 0 0 0 0 0 0 0 1605632 1599964.2 0 2613971.5 0 0 0 0 0 0 0 0 0 3216949.2 0 0 955787.1 0 0 0 583066.1 1551253.4 0 2362114.6 0 0 0 678924.2 1486836.1 0 0 0 0 0 938891.6 0 4034002.7 2010536.6 1474747 1583943.4 0 0 0 0 0 0 0 1290485.6 0 0 0 0 756717.5 0 0 0 0 0 0 0 932529.5 0 0 0 2003203 4726193.6 0 1518314.8 0 0 0 0 0 0 0 0 2392484.6 0 0 0 0 1192631.1 0 0 1881099.1 0 637.5295_249.7 C05810 2-Octaprenylphenol M-H Unique NA 637.5295 249.7 3 637.5379_257.3 9402723.1 10284958.5 14759563.7 11496639.8 6669926.7 7503260.8 4684918.6 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480529.7 0 0 0 0 0 0 0 1528726 0 343483.2 0 0 0 0 0 0 0 0 0 0 419561 328660.4 0 0 0 0 0 1575478.2 0 0 0 0 2061637.3 0 0 0 0 0 1143511.7 0 0 0 0 475284.5 490395.9 363966.1 711464.9 709005.2 525794.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617883.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2754074 0 0 1488031.3 0 0 0 640352.7 535773.7 0 498648.3 387786.3 573559.8 0 0 0 0 0 0 0 0 0 0 0 0 0 1871782.8 0 0 0 0 0 0 0 477884.1 595437.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1152003.3 481018.9 1701225.4 947242.3 454660.5 462529.4 0 0 0 0 0 0 0 0 0 0 0 0 0 1806605 0 0 0 1246630.6 0 0 0 276880 0 0 0 0 0 0 0 1427389.2 0 0 0 0 0 0 0 0 0 0 0 609720 317605.3 1109020 0 638.6874_24.8 - - - - - 638.6874 24.8 4 638.7911_22.5 2457588.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1355584.4 897291.4 0 0 0 1368043.2 0 0 0 0 0 0 0 0 0 0 1164329.4 0 0 0 0 0 1788995.9 0 0 1782851 0 1937207.3 3394302.8 2163427.6 0 0 0 0 0 0 0 0 0 1218153.2 0 0 2076529.5 0 2052051.7 0 0 2985582.3 0 0 1778275.2 1998698.8 0 0 1200130.1 1966485.6 0 0 1639190.4 0 0 0 1982499.7 0 2008985 919241.3 2960089.2 0 0 0 0 0 0 1225457.9 0 0 0 0 0 0 0 0 0 0 0 0 1881136.6 0 0 1826848.4 0 2406175.2 0 0 2771602.8 0 0 1340460 0 1871085.9 0 0 1113273.1 0 0 0 0 1809516.9 1883311.6 358192.1 0 0 0 0 0 0 0 0 1393328.3 0 0 2546811.7 0 0 0 0 0 1330224.4 0 0 0 0 0 880958.4 0 0 2559582.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1331666.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2684585.5 0 0 1485404.8 0 0 0 0 0 0 0 0 0 0 732712.4 0 0 0 0 0 2036708.6 0 0 0 0 0 1716539.5 0 0 0 0 0 0 0 0 0 0 0 638.7911_22.5 C07557;C11058;C11059;C18986 2378-Tetrachlorodibenzodioxin;Tetrachlorodibenzodioxin;2378-Tetrachlorodibenzo-p-dioxin;TCDD;PCDD 48;1234-Tetrachlorodibenzodioxin;1234-TCDD;1234-Tetrachlorodibenzo-p-dioxin;1368-Tetrachlorodibenzo-p-dioxin;1368-Tetrachlorodibenzodioxin;1368-TCDD;Fenchlorphos;Fenclofos;Ronnel 2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 638.7911 22.5 4;4;4;4 638.8244_25.2 4095175.2 0 862373.3 1271614.9 6791446.9 7417059.4 4269373.9 4768647.7 6564383.6 4312726.7 4282237.5 5212434.7 5460842.5 6469110.5 4454870.9 6474435.3 8074857.3 4329708.6 4815613.9 5525224.6 6683959.5 6016325.5 5842413.9 6228836.6 7108250.8 1143431.6 1167508.1 2946573.8 8512953.1 6353981.1 7293796.1 5926586.8 7325424.4 7009681 4558714.7 7097001.7 5936826.6 6104860.9 4660922.7 6151283.3 6802652.3 5766071.5 5530033.3 7689361.1 4934926.7 4929894 6484175.7 6867023 2004927 2135344.9 0 0 2389658.9 1127825.8 4510818.4 6086869.1 6277524.7 8133784.8 6055223.8 5165598.1 6537798.6 2935604.7 5209380.4 5767022.1 5303213.5 5434706.9 5751254.4 5853759.8 5372866.8 4132206.8 4699410.3 4731646.2 5485443.9 5723414.6 974258.2 1695756.2 7828012.2 6863133.3 7046948.7 6727579 6539539.2 5952601.9 4833803.5 6146698.4 7899726.9 7095378.4 7068606.8 6518105.1 6245363.4 5124110.5 6101540.5 7357020.2 2577260.6 7113425.5 7216117.2 6410678 5483870.8 1503607.1 951672.5 0 0 1276913 814440 7652020.6 8557761.9 7437645.2 6393681.8 6090316.5 6286069.7 4058796.4 5102431.6 5354735.6 6078093.3 4759781.2 5629552.8 6289387.1 7532767.1 6608582.1 5442545.1 6484589.4 6495263.2 7205006.6 6612974.5 721623.3 6919601.4 5722216.1 2120991.6 5738692.4 6008517.2 5871635.8 5978188.3 6090333.7 5945149.6 5359995.5 6064671.2 5100343 5947480.2 0 8367464.9 5684143.1 5769503.2 6818251 5259587.6 6466867.8 5129529.5 3629068.3 211195.3 2703421.1 0 0 1710954.5 2846569.5 5731133.5 9659723.9 2389614.6 6656378.1 7459069.9 6754128.6 5585062.3 6621137.2 5948091.5 6487942 6506559.9 7254913.2 5424117.8 3746942.9 6919978.7 7787209.8 6322006.3 7386855 6450040.5 6126274.5 7195491.7 2001318.6 2109539.6 4975630.5 7059829.6 4899552 6412247.9 4825339.8 4829129 6524026.4 6745327.5 4142179 4560242.6 4824521.3 3438036.2 5277929.1 5777308.1 6727217.9 6741124.8 6629869.1 5777145.1 5726324.4 6080707.7 6138393.6 2126585.6 751653.1 996399 0 1383296.7 1713617.6 6301761.2 5803003.9 4995042.6 4961404.5 4805833.4 5827986.5 6660766.9 6725945 6117588.1 5083463.7 5540900.8 5728748.4 7068483.3 7128921.9 6789928.3 6493635.1 6975394 5752665.5 6018167.3 5363904.1 1678567.1 1425903.5 5563403.8 6132049.2 4880761.8 6130849.7 7231687.1 6070811.7 6855340.3 3219428.2 8017908.9 7373445.1 1132535.1 7090120.7 6941885.2 6133449.8 6558656 6927777.6 6105260.4 6138402.2 6076043.7 2062674.2 2071091.1 1474411.2 7682880.6 638.8244_25.2 - - - - - 638.8244 25.2 4 639.0948_33.4 0 1457471 871739 1009740.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867553.4 1111912.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437436.9 555195.2 966008.4 1005993.4 559528.4 1620278.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131216.8 554130.9 0 0 254230.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021409 852654.1 1186044.9 1283157.4 654443.7 1281804.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838478.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560890.5 453769.9 1291379.4 1237262.7 926199.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304976.3 0 797221.5 1171719.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1172419.2 0 769391.1 1269765.6 763922.5 1258579.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637030.3 961465.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673556.6 991765.9 626511.2 0 639.0948_33.4 C02906;C03052;C18348 Dihydromyricetin;Ampelopsin;()-Dihydromyricetin;()-Ampelopsin;23-Dihydrogossypetin;223-Trihydroxy-3-methoxy-55-dicarboxybiphenyl 2M-H;2M-H;2M-H Multiple NA;NA;NA 639.0948 33.4 4;4;4 639.1522_206.7 887551.6 0 0 0 1145762.1 770288.1 658944.1 785219.2 854836.7 546121.6 2392609.2 808621.4 877106.5 1001021.3 641449.5 619996.3 1809050.6 2591270.9 476888.3 3607499.4 2722312.2 1291910.8 2435104.8 1693729.9 3617669.7 669326 0 2022984.9 929622.4 5332540.5 5200119.8 3380338.2 4398712 2125193.9 2532553 4478205.6 3630906.7 3298741.3 2490533.9 1901391.2 1511197.7 806400.3 3844957.1 3947698.7 658400.3 3984555.5 1440117.6 2265576.9 0 0 963405.1 1277259.5 386747.3 400613.2 3101168.4 2663950.5 3855127 4281053.2 2886051.5 3801000.1 5594131.5 4434073 4623198.7 4454394.6 2268886.2 2516555.6 495287.7 2079168.6 2704066.2 2836627.4 3635152 657288.8 2642773.7 536967.1 0 0 3404295.8 2396448 2447984.8 3435864.8 2749164 2565433.2 3399974.2 1629736.3 403792.2 208256.5 1937131.7 2681423.8 1867785.8 387636.9 1842519.4 2972251.5 166180.2 413481.9 2403472.8 1728822.7 1246797 365705.5 323349.1 443529.2 0 945288.2 933579.8 520585.9 1848381.2 3166366.8 3415176.2 607582.7 935179.7 2176822.2 682104.4 2016746.1 0 4659453 2059324.6 684757.9 3785302 3126404.5 542030.9 875282.2 3687291.1 4520811.4 932671.8 833084.8 759199.2 592155.3 872352 3754925.4 1260222.8 2836096.1 3658262.8 3032941.6 786368.1 869645.3 4394988.3 5138139.3 4107484.8 0 675987.9 2621250.2 2357286.9 793278.4 2002821.4 2284578.9 1989623.3 784510.1 1064384 1271691.2 2214064.7 1301685.1 0 238826.4 2017249 1457188.6 4481396.1 3333347.2 2271959.2 1699780.4 1175854.3 2656339 3792916.2 1799769.2 2666006.1 3696708.5 1746019.8 5705310.7 2872692.9 3344484 3385175 2301627.8 1307047.7 2213481.5 2435348.9 0 0 2410737.6 2526752.4 1232426 1679454.4 2771972.6 3689202.5 2135691.8 1247375.2 1985120 1896313.6 209731.8 1420025.6 3860789.2 86089 3932282.8 3418724.5 2421433.9 1536604.8 1753706 1774520 0 1410175.2 2739513 1246680.7 1164826.1 466382.3 460557.1 2492359 2107097 2771396.6 1448992 2336180.9 2289058.1 1165069.3 2312741.6 4826788.2 104110.3 3122840.1 2686958.9 2805931.2 3041894.4 2772921.5 468846.2 416175.1 2852292.4 1800974.7 1905965.1 327754.6 363289.1 4143464.3 2562428.9 2282397.7 1806411.2 2425540.3 3451550.4 74615.9 740056.8 793725 4277395.2 0 2747516.9 4094221.5 4555880 1256376.3 2573915.4 3378148.3 328475.6 2831741.4 503845.4 491186.5 1161379.9 4355977.3 639.1522_206.7 C20573 Aldotetraouronic acid M+Cl Unique NA 639.1522 206.7 4 639.2003_98.2 0 0 0 0 61942.3 0 0 0 202001.4 119835.7 86098 346313.8 0 106208.9 0 0 0 95927.7 98609.8 0 0 0 0 0 0 0 0 0 0 0 87254.8 0 0 0 0 0 0 0 0 149313.3 0 0 100243 0 0 0 0 0 0 0 0 0 272192.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92838.6 0 0 0 0 0 0 0 0 0 0 93491.2 0 0 50039.8 0 0 81190.3 283864.8 0 274565.3 0 96758.1 0 182940.9 81804.5 99974.4 0 102892.3 105406.5 100055.5 0 89737.2 0 0 0 84439 96179.2 0 140574.5 74183.6 0 0 181120.3 0 0 0 0 0 102745.8 163621.4 0 0 118091.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198559.1 0 0 145014.3 0 0 0 0 110399.3 0 0 0 0 0 0 0 0 0 0 107424 70951.6 0 0 0 0 0 0 0 114246.8 0 0 0 0 0 0 0 0 0 118455.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160301.9 0 0 156680.3 0 0 0 0 0 0 0 0 150373.9 135705 0 0 0 0 0 0 0 0 0 0 0 178429.2 0 0 0 0 639.2003_98.2 C14223 Phenolphthalin 2M-H Unique NA 639.2003 98.2 4 639.2769_173 0 45630.7 32941.6 39061.1 0 0 0 0 0 0 107561.7 0 0 0 0 0 0 6283.7 140141.9 0 0 0 0 14113.3 0 32148.1 35705.4 2923.2 0 119024.9 0 28963.1 23775.9 0 0 31133 63678.5 0 86491.1 267489.3 0 0 158532.9 137212.4 0 174462.3 0 321864.3 40467.3 55673.9 57097.6 57156.4 59771.4 55996 37171.2 136610.9 0 0 0 63349.8 301723 35134.9 41322.5 20344.9 0 0 0 0 0 0 37341.9 425550.6 0 0 53908.4 56591.4 0 177806.5 0 0 41322.4 29658.7 103449.6 24623.7 0 36801.1 0 0 0 0 0 29643.2 0 0 0 0 41122.2 48030.1 44628.2 54511.2 64765.3 49853.1 48321.6 0 0 0 0 0 0 0 0 0 0 0 65708.5 0 21424.9 55212.3 382793 0 54274.9 46439.7 0 50796.4 0 0 0 0 70636.8 0 0 0 0 59830.7 0 0 0 0 0 0 0 0 0 0 0 0 74026.7 77591.4 65794.2 75379 76516.2 63896.2 0 5439.4 0 0 0 0 0 0 0 0 175409.4 0 0 0 0 0 27565 0 0 0 0 72695.4 34998.9 8545.5 194189.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80187.7 75385.3 69139.4 41705.6 36209.7 34145.8 0 0 0 0 0 0 55801.1 21684 0 0 0 0 0 0 0 0 0 0 0 0 38072.8 78461.1 0 0 48440.5 0 0 0 0 0 0 0 0 0 0 0 194729 0 0 206667.1 0 41046.4 119853 48300.7 0 639.2769_173 - - - - - 639.2769 173 4 639.4625_188 0 2190556.7 2170737.1 1934802.3 0 0 0 0 0 0 1301992.9 0 0 0 0 0 0 0 970971.5 0 0 0 0 532623 0 2411587.9 2326275.1 142573 0 1317710.8 0 0 636307.2 0 0 756668.5 414458.2 0 0 0 0 0 0 0 0 0 0 0 2304299 2489374.3 3587391.6 2650218.7 2501077.2 2469174.7 0 0 0 0 0 0 0 588226.2 0 0 132212.5 0 0 0 0 0 439115.6 0 0 0 2425258.3 2502328.7 0 0 0 0 351979.4 0 0 0 0 0 0 0 0 0 0 390163.2 0 0 0 0 0 1888089.3 1871220.6 2646459.4 2701285.5 2324248.5 2530402.1 0 0 0 0 0 0 0 0 0 0 0 790722.9 0 0 940018.6 0 0 0 800666.7 0 2298617.9 0 0 0 0 414527.8 0 0 383124.9 0 249789.9 0 511805.9 0 0 0 0 0 0 0 0 0 0 2634701 2518027.6 2254404.1 2429859 2473223.8 1619326.5 0 1140098.5 0 0 0 0 0 0 0 0 159448.7 0 1213877.8 0 0 0 705103.5 0 0 0 0 1808894.9 1690291 437538 271514.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2875888 3290092.7 2419120.5 2043775.3 1701772.4 1659770.4 0 0 0 0 0 0 0 1394590.4 0 0 0 0 0 0 0 0 0 0 0 0 2512600.2 1595754.7 0 0 981452 0 0 0 0 0 0 0 0 0 0 0 1117206.7 0 0 0 0 2610388.5 1695449.9 2554930.6 0 639.4625_188 C04742;C04805;C14748;C14749;C14768;C14769;C14770;C14771;C14776;C14777;C14778;C14779;C14780;C14822;C14824;C14961;C15035;C15041;C15138;C15349 (15S)-15-Hydroxy-5811-cis-13-trans-eicosatetraenoate;(15S)-15-Hydroxy-5811-cis-13-trans-icosatetraenoate;(5Z8Z11Z13E)-(15S)-15-Hydroxyicosa-581113-tetraenoic acid;15(S)-HETE;5(S)-HETE;5-Hydroxyeicosatetraenoate;5-HETE;(6E8Z11Z14Z)-(5S)-5-Hydroxyicosa-681114-tetraenoic acid;20-HETE;(5Z8Z11Z14Z)-20-Hydroxyicosa-581114-tetraenoic acid;20-Hydroxyeicosatetraenoic acid;20-Hydroxyicosatetraenoic acid;20-Hydroxy arachidonic acid;19(S)-HETE;(19S)-Hydroxyeicosatetraenoic acid;(19S)-Hydroxyicosatetraenoic acid;(19S)-Hydroxy arachidonic acid;56-EET;(8Z11Z14Z)-56-Epoxyeicosa-81114-trienoic acid;(8Z11Z14Z)-56-Epoxyicosa-81114-trienoic acid;89-EET;(5Z11Z14Z)-89-Epoxyeicosa-51114-trienoic acid;(5Z11Z14Z)-89-Epoxyicosa-51114-trienoic acid;1112-EET;(5Z8Z14Z)-1112-Epoxyeicosa-5814-trienoic acid;(5Z8Z14Z)-1112-Epoxyicosa-5814-trienoic acid;1415-EET;(5Z8Z11Z)-1415-Epoxyeicosa-5811-trienoic acid;(5Z8Z11Z)-1415-Epoxyicosa-5811-trienoic acid;8(S)-HETE;(5Z9E11Z14Z)-(8S)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8S)-8-Hydroxyicosa-591114-tetraenoic acid;12(S)-HETE;(5Z8Z10E14Z)-(12S)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12S)-12-Hydroxyicosa-581014-tetraenoic acid;16(R)-HETE;(5Z8Z11Z14Z)-(16R)-16-Hydroxyeicosa-581114-tetraenoic acid;(5Z8Z11Z14Z)-(16R)-16-Hydroxyicosa-581114-tetraenoic acid;9(S)-HETE;(5Z7E11Z14Z)-(9S)-9-Hydroxyeicosa-571114-tetraenoic acid;(5Z7E11Z14Z)-(9S)-9-Hydroxyicosa-571114-tetraenoic acid;11(R)-HETE;(5Z8Z12E14Z)-(11R)-Hydroxyeicosa-581214-tetraenoic acid;(5Z8Z12E14Z)-(11R)-Hydroxyicosa-581214-tetraenoic acid;12(R)-HETE;(5Z8Z10E14Z)-(12R)-12-Hydroxyeicosa-581014-tetraenoic acid;(5Z8Z10E14Z)-(12R)-12-Hydroxyicosa-581014-tetraenoic acid;8(R)-HETE;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoate;(5Z9E11Z14Z)-(8R)-8-Hydroxyeicosa-591114-tetraenoic acid;(5Z9E11Z14Z)-(8R)-8-Hydroxyicosa-591114-tetraenoic acid;3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one;17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one;17-Methylandrost-5-ene-3beta11beta17beta-triol;17beta-Methoxyandrost-5-ene-3beta16beta-diol;11beta17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one;45alpha-Dihydro-11beta-hydroxy-17-methyltestosterone 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=JSFATNQSLKRBCI-VAEKSGALSA-N;InChIKey=KGIJOOYOSFUGPC-JGKLHWIESA-N;InChIKey=NNDIXBJHNLFJJP-DTLRTWKJSA-N;InChIKey=XFUXZHQUWPFWPR-DZBJBCEBSA-N;InChIKey=VBQNSZQZRAGRIX-QNEBEIHSSA-N;InChIKey=DBWQSCSXHFNTMO-TYAUOURKSA-N;InChIKey=DXOYQVHGIODESM-ATELOPIESA-N;InChIKey=JBSCUHKPLGKXKH-ILYOTBPNSA-N;InChIKey=NLUNAYAEIJYXRB-VYOQERLCSA-N;NA;InChIKey=JEKNPVYFNMZRJG-STHMYGMFSA-N;NA;InChIKey=GCZRCCHPLVMMJE-RSPKXIRXSA-N;NA;NA;NA;NA;NA;NA;NA 639.4625 188 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 639.5568_273.4 22605351.3 20103710.1 20936788.2 27495748.5 26278747.4 22848584.9 19779552.1 21283806.5 25864479.5 57620090.7 28341419.7 25033143.2 27763622.1 21458391.3 28878893.9 28091714.2 30546857.8 31792099.4 36056984.9 57985175.3 63382955.5 29239468.2 20386719.8 26495484.3 34339128.7 26177206.9 25360243.6 32360623.7 39457815.2 39381805.6 33583677.1 26253296.3 38190588.2 45308701.5 30313248.6 33977684.5 36768554.5 33039239.7 22187183.3 47312728.5 18922039.7 42351664 50188174.4 49198120.4 58265210.7 26604530.4 37264830.5 31009251.3 28981840.7 28857622.6 26381287.7 19644269.5 22881798.2 23415943.2 24634367.8 21725161.7 47803522.4 38054632.3 23782194.9 28943956 31164868.3 45371249.9 20970551.9 23062809.2 25337635.3 39937229.4 15003122.4 21740451.4 35442563.3 55600874.2 51254763.4 38828546.9 22101326.1 36059915.6 28813536.7 27030806 17104248.4 24709746.5 42512809 49215946.2 35153859.2 32732369.8 43266796 26247713.7 22932491.3 14236782.9 31695667.9 22427327.8 42109874.9 38376615.8 29163650.7 33812018.1 28780076.9 36174751 43476219.3 45379323.1 70032383 28963415.8 29894811.9 26525066.4 5917539.3 6677387.8 6232238 5614595.9 39681596.7 18170798.7 21552524.9 16236004.1 34897163.2 32428357.2 16247831.1 23949842.4 19934210.9 15313623.8 50329781.3 6988386.1 45522208.3 23304400.8 65144807.8 27637892.1 987301 36086940.9 23800916.7 13363626.8 38221472.3 50566205.8 41468581.6 21626266.3 42771182.6 24934031.7 7312203.9 83619184.7 37419556.8 48139184.6 22704281.4 105095465.3 37470668.7 0 78818341.5 67219933.4 18908237.1 40401826 6358268.9 5499028.2 63007995.2 57345458.4 42311529.3 41630322.7 21983639 4646796.9 7765963.7 10199494.4 11682055 10456666.9 61533022.5 8908706 35860218.1 45969064.9 19109154.8 36115555.5 19782553.6 8883246.5 51571688.9 57134858.3 34995757.2 83649461.2 39412336.8 39924224.7 22937809.8 29272672.2 33827847.6 13426330.9 20042644.4 24661467.4 26306486.4 18319650.6 124133603.5 21672542.4 75135138.5 25298397.5 29863518.6 17907287.2 22633928.6 69432105.6 57358437.9 28156260.5 34076859.8 27410063.3 19711130.7 41247793.4 496328.7 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1154930 0 0 1162368.3 0 1358736.7 1177836.1 1627527 0 0 2065444.5 0 1397365.3 0 2375632.1 1491508.8 0 0 0 0 0 574884.8 1452564.2 1996824.9 1391966.6 591998.5 632284.5 0 0 394294.8 0 620370.8 5920446.9 0 0 436647.7 910796.2 2472919.3 2796677.2 2295160.8 1731312.9 2320885.6 2530540.4 0 1292210.5 0 1015469.7 0 1068172.5 1911033.8 794667.3 559028.7 382001.9 444869.3 568313.4 0 0 1195130.7 0 2743189.5 0 499121.6 0 3303818.9 3259127.4 3322580.2 2308615.5 0 582959.8 0 0 4983391 0 0 948393.1 0 1526644 0 0 0 1623895.1 0 0 0 858963.1 872282.7 0 3852731.1 2225613 3539115 2306715.2 3604553.2 2310586.5 3793037.8 2147200.7 2664419.7 0 0 811056.9 1990728.7 2581665 0 0 623102.2 0 0 0 1440674.1 0 642972 2825225 2017054.2 0 1970977.9 2359875.5 4635232.3 1811166.8 0 0 82397 214572.2 0 1385001.9 503988.8 90692.1 0 757718.5 560814.8 0 0 1451968.8 0 3080540.8 0 2675740.6 2269196.2 3392556.4 0 640.6891_24.1 - - - - - 640.6891 24.1 4 640.781_140.6 24201.6 199615.8 65590.8 29546.2 135072.7 80814.7 186651.4 182352.7 274221.3 218057 119719.5 273875.8 406927.8 290605.4 174765.4 293770.6 313430.5 71661.4 248519.3 281892.7 196289.4 158947.8 259522.2 256326.3 320039.7 45919 55631.6 124207.8 67958.2 192920.8 284783.6 192701.6 252301.9 322061.5 129267.7 185128.8 291000.3 302068.1 297443 413347.4 113937.7 188284.7 179849.1 108951.4 112449.9 80882 0 298890.2 227034.1 49242.1 18585.6 102640.6 0 0 76969.3 245032.1 282350.1 280885.1 86619.9 247804.8 154893.5 120796.5 140386.8 142310.5 74332.8 66100.9 180762.4 279658.2 159843.4 157205 127675.5 160562.9 306101.1 130825 0 75147.3 95740.2 225196.9 192334.3 166009.7 160997.6 86227.7 207636.3 339252.9 295322.8 196565.8 304815.5 434548.5 79196.3 267324.9 129279.9 462830.7 217895.5 316066.7 354965.7 105742.2 111031.8 88792.7 67261.9 52125.1 147940.5 116603.7 82456.1 166751.4 169196.4 134140.9 173595.4 171413.8 197015.8 159859.3 140965.7 99091.6 200266.7 102704.7 132200.5 197732.6 189667.4 252670.8 148751.1 161789.8 265656.2 143615.3 242241.2 90547.9 198880.8 229533.5 452767.5 265376.9 234901.7 162579.7 135539 251730.9 208542 171334 230856.9 175147.8 197733.8 93409.5 243687.4 208152.7 221694.8 225536 165743.9 239156.6 234923.6 136566.8 78432.6 86581 87764.4 55084.6 7238.4 82866.7 49342.6 80186.1 639675.9 51889.7 189912.8 418394.4 283308.7 237137.5 294318.8 325941.6 161152.2 230107.8 257580.8 196159.6 116848.3 58514.7 295225.3 234041.4 263053.9 244240.1 171941.1 11592.3 56282.3 305495.7 138804.6 223021.5 65240.2 249984.1 147802.4 85206.1 289849.7 135027 154101.6 187265.9 133737.4 270685.2 223920.5 169602.3 171595 415547.6 155407.8 194045.9 239439.6 254071.5 37975.6 214298.2 70716.9 42351.1 22781.9 0 270040.8 315313.6 224926.4 244587.2 171704.9 102026 310489.7 203982.4 195489.5 200592.3 0 178655.1 201330.3 200008.5 199750 266718.2 246548.9 228884.4 229496.7 123193 0 0 26335.3 193446.8 170186.9 187772.5 290765.3 210673.6 121198.7 255085 412894.3 372539.9 450971.1 203541.2 276335.9 202418.8 215592.8 253285.3 322906.5 240255.9 346430.5 0 45779.5 69819.3 155109.5 640.781_140.6 C14520 Chlorpyrifos-methyl;Chloropyriphos-methyl 2M-H Unique NA 640.781 140.6 4 641.1246_48.2 0 0 0 0 46708.2 0 0 42460.3 0 114876 0 94242.3 0 112912.7 0 97453 425064.6 172411.9 248893.3 0 137484.4 0 0 0 0 0 0 169356.4 0 0 93574.8 441623.2 0 55141.7 184602.9 0 0 0 131655.8 0 142258.7 116062.5 0 51995.4 113065.7 41991.6 209821 107880.9 0 0 0 0 0 0 71869.2 0 57300.1 0 184350.8 0 135206.8 81911.8 0 49513.4 156153.7 0 0 0 0 0 0 0 0 233200.2 0 0 0 0 0 77848.6 176214 0 0 29864.4 272550.4 51925.9 138533.1 0 412921.2 0 200157.3 146916.6 49397 234706.4 131298.4 46052.4 248460.5 0 0 0 0 0 0 53543.3 393873.2 389081.7 16023.6 0 0 0 93502.4 27763.6 265937.9 248954.5 204769.2 0 0 0 0 70592.6 146079.5 0 43258.1 0 107076 36995 83667.1 316338.6 13199.3 10321.1 141049.2 271296.3 0 164257.6 323361.8 320497.9 18366.4 177630.4 123270.1 0 146616.9 334017.4 72953.5 0 36779.4 115712.7 0 0 0 0 0 0 110854.1 0 0 0 129895.6 128972.7 89316.3 107471.7 79202.2 0 131033.3 0 0 114498.1 29178.1 0 0 76376.8 187834.8 56304.2 100063.5 0 0 0 83394.1 46628.5 0 128403.2 38716.4 97025.4 0 0 196937.1 0 66301.2 712705.7 115140 0 212745.9 351583.5 286782.7 275502.8 0 237023.7 0 0 0 0 0 0 0 66004 145091.7 0 0 130021 28652.7 0 57150.2 272593.5 0 28576 0 107801.9 0 224988.1 0 0 194020.1 19499.1 0 0 245553.7 153238.4 138386 0 0 68141.3 175261.9 103723.1 306170.4 582099 0 0 0 0 0 115189.4 0 34213.8 73367.7 0 0 0 0 641.1246_48.2 - - - - - 641.1246 48.2 4 641.2164_53.5 0 0 0 0 1060220.5 369178.2 661206.9 352608.5 993469.1 961113 431249.1 766211.3 938319.2 976815.3 1536797.7 201764.6 667439.6 1524482.2 913336.8 565985.7 988748.9 844447.6 454010.2 536631.9 318291.3 0 0 93953.9 784396.9 436491.5 873612.9 365850.9 714442.4 918737.4 1387129.2 513874.1 428555 389134.4 154787.3 1526217.4 826376.5 673261.5 1816924.2 361558.1 1031932.8 474775.4 305321.7 247521.2 0 0 0 0 0 0 718277.3 990544.6 794214.5 601324.5 1049604.9 278992.6 529644.6 847262.4 1144753.6 543709.1 706175.1 1051957.8 920033.5 382911.4 1560910 1143168.5 423870 215236.1 619741.5 644346 239661.9 0 645406 928163.2 1595187.5 868954.9 1023575.1 847454.5 982076.3 84013.4 1187138.3 659540.4 1109100 716994 272602 0 421262.6 621024.3 0 282324.6 340199.6 1004473.1 1184138 0 11722.4 0 0 116289.2 0 699468.1 743193.4 486542.5 1097420.7 576224.4 528923.2 923806.5 1213579.7 507187.8 2061643 520821.9 781702.2 501983.5 846297.2 633892.5 714758.5 450130 1747540.6 816362.6 497539.1 110470.6 681947.7 783285.2 736781.2 304673 467119.5 450945.8 333537.6 1229733.5 757248.4 804484.8 422392.5 1165247 1065357 0 282984 456476.6 513059.5 1059622.5 1038624.4 239293.5 956288.4 2054740.4 311391.4 142872.3 89582 0 0 0 237060.9 690486.4 963721.9 399838.9 204466.6 478920.2 0 561287.9 785477.8 579136.4 417046 410594.8 1338065.5 2053905.2 686756.8 586859.6 507359.6 239656.4 539902.9 260759.2 1147276 0 0 1758752.8 571302.4 648279.5 1198496.1 879764.3 493426.6 599051 548323.9 1381892.5 564922.5 252553.4 1413420.5 215597.6 931106.3 581187.8 585748.7 157803.7 540001.2 794282.9 1423810.8 615624.7 279564.9 302773.7 194690.4 0 485473.7 84197.3 1413942.4 407521.8 973062.2 1259755.9 604836 545540.7 949133.6 370684.6 251172.8 298896.3 644863.9 747902.2 497669.6 658202.5 1391409.5 1514919.7 364009.1 905374 1834761.2 643758.2 0 0 511085.3 586252.5 968785.1 303770 546956.1 1276145.4 1449073.6 57583 340248.8 350622.9 0 511147.8 541321 576339.9 327370.9 515794.5 333744.6 922061.4 1015840.7 60031.7 0 0 0 641.2164_53.5 - - - - - 641.2164 53.5 4 641.2242_180.8 246551.3 0 0 0 131821 36182.4 74248.9 0 99388.1 70093.7 0 139219.4 51648.8 167854.9 556095.2 121873.5 94222.3 209541.5 0 0 0 71850 38212.7 0 28085.1 0 0 0 81582.5 0 67515.5 29001.5 0 9767.9 144722.7 0 0 16451.8 196257.1 0 167411.4 66455.9 274137.4 0 41063.8 0 0 49808.3 0 0 0 0 0 0 13676.1 0 0 83314 166675.5 0 0 0 0 110994.8 95925.1 49120.6 86919.5 147959.8 181207.7 0 0 19921.8 125985.3 94227.7 0 0 27991.8 84977.7 0 0 0 0 0 0 222043.2 253962.3 116022.8 0 0 43180.5 0 0 0 98366.1 0 0 0 0 0 0 0 0 0 24431.6 0 0 139356.2 153442.3 0 0 312610.7 92560.7 330053 0 0 149442.5 0 47849.1 29990.7 6871.7 321903.5 0 0 0 0 0 0 0 0 32987.8 25997.5 52965.3 88910.1 0 61366.2 78524.7 300849.2 0 120235.4 0 102882.8 144420.7 333816.1 26778 0 87011.4 0 0 0 0 0 0 0 80511 0 144807.7 23014.9 114715.3 0 98361.6 358400.5 23311.5 0 80578.6 81763.5 101084.3 0 0 0 0 0 91121 296547.8 0 0 209997.9 0 33837.9 100991.9 63673.8 0 58815.9 17723.2 490222.9 40733.7 0 0 105944.2 94514.8 105632.8 78402.1 0 30324.7 75913.6 0 44502 0 0 0 0 0 0 102316.1 0 194892.3 86992.6 19900.5 97266 70698.7 0 0 0 0 153340.3 0 7210.5 116199.3 201743.9 0 282800.8 0 47150.1 0 0 0 0 0 0 0 42210.2 151311.9 0 76654.3 30467.2 0 34606.9 184706.5 0 0 0 186211.6 275324.3 0 0 0 0 0 641.2242_180.8 C20138 N-Demethylansamitocin P-3;N-Demethyl-AP-3;PND-3 M+Na-2H Unique NA 641.2242 180.8 4 641.2711_169.4 666059 469151.7 676681 678323.4 595863.7 820432.7 572384.4 994777 631809 851280.3 898753.9 620571 720017.2 553546.1 727916.4 398977.3 559213.2 832540.9 1321306 658872.9 438872.9 682632.5 555716.8 754430.8 400275.5 774157.6 747190.4 967937.6 749938.5 881363.3 635773.8 1132851.5 490194.6 383905.3 753960.2 487574.4 895141.5 370163.9 350052.7 863974.1 261567.7 601165 515338.7 449691.1 704665 751509.2 336324.3 301640.4 562250.1 500308.7 477525.3 458210.2 632380.8 589244.5 1191059.9 867102.1 755221.7 813608.2 488205.6 663486.2 744556.8 1055482.5 829403.9 1199022.4 738394.9 740491.6 761102.1 544516.8 487377.6 544694.8 1004913 444570.3 430007.4 286301.3 612322 616173.5 360453.5 355838 619826.1 855364.8 610073.2 820787.8 423705.1 431260.9 871593.4 669840.5 886202.1 422612.1 829530.9 347435.9 534529.6 736087.3 416327 265177.3 441861.1 710038 490219.3 634167.7 625196.4 535693.9 427708.3 527687.1 516077.8 403982.2 738267.6 629280.7 582425 648397.1 453954.9 979670.7 604145.7 1253897.8 564552.3 419004 694506 427430.1 595530.8 606041.9 703020.7 758355.8 698207.5 642758.6 680758 642122.9 791608.4 803570.9 726695.6 625418.3 621787.3 940014.6 211229.1 785705.7 617022.5 1447685.7 241282.6 546632.2 579166.2 0 732271.6 581782.5 892140.6 564441.9 701639.2 413899.4 1030920.8 756800 675229.9 670815.6 467125.2 527576.8 739304.6 642412.4 765744.5 580020.1 402519.8 542712.6 418145.1 574394 444667.7 587153.8 583960.8 759534.1 496042 399420.6 844596.7 1311571.3 374393 512261.6 558264.8 469373.4 441231.8 629241.7 482093.2 729462.1 664202.9 964766.7 563162.4 617668.3 654731.9 457664 578126.5 782289.2 468125.9 937868.8 359835.7 655388.5 1249471.8 668332.4 582668.4 561414.5 749820.5 493208.4 1202040.2 578867.4 1059415.9 425432 850748.2 754845.1 566346.5 574845.3 738767.7 683198 661460.7 954540.8 652347.6 718740.1 612504.4 473474 830983.5 298941.7 257198.2 278536 649873.1 410837.3 458313 534595.5 1046369.5 804943.7 477301.8 538630.4 778641.9 504102.1 587529 600267.2 721907 1194218.7 451400.6 501501.5 616997.9 441439.4 727774.9 415154.7 655388.6 694680.2 0 551468.7 702109.9 1380538.1 533319.1 562778.7 596694.8 507174.1 815054.2 729491.4 685986.4 595097 979737.8 641.2711_169.4 C10632;C18605 Acronycine;Acronine;Pyriproxyfen 2M-H;2M-H Multiple NA;NA 641.2711 169.4 4;4 641.2711_288.9 86982.9 83368.8 111019.4 126440.2 125224.2 51762 0 75738.2 39967.7 78429.8 118404.1 93793.8 41214.1 0 0 995770.9 119725.9 866390.9 301585.8 23349.9 0 19781 158887.1 102514.7 36424.4 93680.5 50234 156029.9 176297.6 0 43171.1 81268.9 44432.3 0 67256.5 39416.8 252778.3 62287.6 107813.7 68713.9 72382.2 121300.8 86807.8 463432.8 41341.9 83676.9 0 112767.2 301860.3 19695.2 25444.3 38942.7 496529.3 111660.1 164789.6 497423 9556.7 144490.8 0 47110.8 133990.3 74561.3 0 513190 46069.3 52819.8 148976.9 0 129952 124891.9 200014 11670.9 21414.7 45563.4 0 104579.9 0 10235.6 204900.5 95896.2 83042.9 215560.3 33475.5 91900.5 188047.3 96572.3 27385.5 0 13397.8 116226.5 17603.5 0 32927.3 0 1143280.7 17765.3 56479.9 49699.3 147858.2 135840.6 63332.9 124034.9 65492.2 37275.2 35654.1 40765.6 41297.9 73233.7 138881.4 35140.5 246193.1 37597 84363.1 68549.7 48079.7 0 296936.7 47274.3 99707.5 34291.7 64312.4 45999.1 122535.8 33466.2 99692.7 49316.5 60089.3 106628.5 54077.1 0 34769.8 35163.8 1114133.1 318288.3 47579.1 85471.1 51385.5 0 86012 125700.8 49273.1 110734.1 204754.8 124525.3 181985.9 493575 313444.5 583421 72433.6 0 0 31460.1 21776.5 0 212229.6 8155.1 251871.2 119104.5 0 244030.5 63701 0 101396 352898.3 286112 703476.5 158198.7 67604.7 119037.5 114973.9 88105.2 0 0 26731.7 90830.9 0 473844.1 0 466782 0 17052.9 0 0 533278.4 339348.3 213119.1 407688.3 0 0 227764.3 0 136731.8 38713.1 240665.7 454681.2 0 595632 618390.6 0 122779.8 75175.8 45743.1 312197.1 156762.1 53267.2 134123.2 59774.2 130333.7 25318.6 14847.1 331157.3 191233.5 103474.2 68205.3 57910.5 49017.8 133346.9 34234.3 223667.3 61077.9 159828.5 244279.4 30605.7 61943.5 106323.3 45925.2 320116 281049 314326.7 167550.1 355467 13894.9 12284.6 13853.5 0 4187.1 194073.7 101565.5 256112.7 16365.4 65040.6 22694.8 349313.4 238394.4 246063.7 657453.1 10880.4 641.2711_288.9 C10632;C18605 Acronycine;Acronine;Pyriproxyfen 2M-H;2M-H Multiple NA;NA 641.2711 288.9 4;4 641.3207_292.1 646189 167153.6 288987.8 226872.4 261907.2 178695.2 174065.5 240062.9 327795.8 398183.7 569976.3 367573.3 275037.3 286990.7 233964.9 115979.1 230422.5 116152.3 178303.9 367589.1 386946.5 275084.8 155002.8 151619.9 151379.7 153636.3 170853.5 247276.9 429315.6 209691.3 231432.6 181114 136180.4 226332.4 136396.8 247948.5 266299.3 210457.7 185475.1 356186.6 365710 206449.1 300824.7 0 0 131652.7 451068.6 175580.1 0 172652.9 115062.6 163855.3 0 183864.5 0 0 270612.7 264395 195241.3 288817.9 385303.2 175115.3 445323.9 228752.7 300647.7 508842.6 165860.1 102282.3 195526.9 581211.5 310258 201622.2 155441.1 161403.5 266229.5 403000.9 184388.2 258600 190428.1 183421.5 301032 522074.6 283350.8 163615.5 536772.5 133126 148108 218995.9 246046.1 202951.6 162914.2 221909.2 186228.8 201190.5 214423.6 203530 151158.3 171582.8 124034.9 217715.8 305757.2 261288.1 216912.9 88352.7 275918 161551.6 318723.4 113479.5 425420.3 112592.9 427399.1 347008.8 338666.4 256525 335381.8 101824.1 256333.1 172483.5 149869.4 156489.7 182327.1 139104.7 270191.4 154954 281456.7 345200.1 403810.4 431434.3 265378.3 133973.2 307906.1 371004.9 297094.9 209263.6 146611.6 265969.7 234138 347755 296490.1 374531 221938.7 194525.3 124092.5 167256.5 85126.9 479353.7 0 177545.9 100971.1 174648.1 238145.6 193257.5 198975.2 151980.6 697689.7 344267.8 243644.3 257156 179599.8 208641.1 195782.3 229440.9 211402.2 181626.3 215487.8 95572.9 298237.9 225158 192715.9 238785.4 471267.3 450730 130287.2 217937.5 263352 227946.2 239454.3 261716.7 314259.5 583524.4 184341.4 202536.1 207336.2 179036.6 180412.7 192336.4 161955.2 223475.6 385113.8 170652.5 389682.3 257195.7 169254.1 188078 399328.4 157657.4 171793.6 0 356650 92062.3 250161.8 340817.3 143939.3 397455.7 62897.2 144810.1 125186.3 231925.2 192554 285256.6 218687 477693.2 236304.3 370356.3 245763 490690 80764 220225.5 344559.6 181348.8 178690.6 270354.7 205310.1 481219.7 162820.8 174472.1 210914.2 418150.7 235554.7 143037.3 186207.2 231433.8 561826.5 357195.7 211662.7 227392.3 442114.8 177841.4 194841.3 324289.6 238990.2 148555.2 219719.1 201791.3 233749.2 402005.6 257452.5 641.3207_292.1 - - - - - 641.3207 292.1 4 641.537_292.8 0 556408.5 0 274956.4 0 0 274246.2 1511523.3 0 0 616338.7 510694.7 500573.7 945293.6 1662880.8 634074.5 941480.7 457391.3 0 861615.2 356540.1 573442.9 497403.8 335501.3 0 0 0 0 1610582.8 191338.7 0 258258.9 0 0 0 0 0 415417.2 685318.8 0 0 0 0 0 0 0 0 0 0 55748.3 0 0 0 0 0 173081.4 0 0 578766.8 0 0 0 195835.1 8397.8 0 0 139833 0 0 154971.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1742000.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641.537_292.8 - - - - - 641.537 292.8 4 641.5679_284.1 55899124.4 49992362.8 53204351.4 51541402.9 50651763.9 52626272.2 44041945.9 53372295.3 55728523.1 73594004.7 65726848 53084099.1 54739242.4 47018730 52478170.8 55433607.8 51350003.3 52745534.8 65970953.3 61146839.9 76347016.7 55362192.4 44558964.4 54022240.2 67578419.9 53984855.7 51635697.7 64838418 66076556.3 56648057.2 61792089.7 54000017.8 58774097.9 58598311.8 63039421.4 60260876.7 66098959.9 69914256.3 53152156.5 71749482.5 41994106.4 63010612.3 80201164.2 58416784.7 76765223.3 53535800.3 59165795.9 55205779.4 57018737.6 58696285.6 52265408.1 35499386.6 38796239.8 37519048.3 53793694.3 34992405.9 54618347.1 61017998 41537692.3 44334842.8 51004675.1 58658384.2 35796785.8 55972989.8 47271610.6 60646316.6 26518155.4 38034937 49106568.3 59648185.1 65548022.4 61143440.6 36179978.3 49938221.5 53522947.8 47201826.8 35395002.5 47945342.3 78838328.9 89894094.3 56392192.1 68812879.2 86552902.4 52612366.1 40465819.1 31314980.5 61605368.9 51813371.4 81737653.1 74392387.3 62851045 71783866.9 63176765.1 73056020.9 92959618.4 93157106.6 115350407.5 64590257 66567123.3 56814502.3 14692349.3 17084541.5 18306530.7 21431136.2 47350231.3 31622969.4 46297774.2 37092716.2 45051296.5 52763833.6 44944998.2 69889022.1 52507768.3 35170038.7 75405125.5 21766654.5 60540956.6 66875241.1 64541310.8 60556853 18887245.2 68138239.1 51720049.4 47446096.8 55592482.6 84974237.9 75960178.6 51945122.7 80695769.4 50268117.8 42589455.5 79693198 61807867.3 108108916.9 53969035.1 113239381.6 96299776.5 0 85896359.6 92579227.7 55786511.2 74150054.3 31224865.9 28148093.8 87866164.1 114365380.5 101534171.7 92947842 53060040.2 10580711.3 21671512.9 33293130.5 49628566.6 39977464.7 131910578.5 45506090.4 71999538.5 51711425.7 51312262.8 71941279.2 52119630.1 39411811.7 66739401.4 96725688.1 78918352.6 141030613.6 67722425.8 65374941.6 70382224 67050991.3 81149162.9 35082102.7 52663172.2 56040609.8 49169694.9 57225111.7 91819393.3 45077254.1 99493577.3 50424729.5 52089569.1 43301080.9 37500355.2 93632508.6 92012144.1 54086571.6 78400709.7 47633783.7 41071924.5 74431286.2 12360059.1 62724433.3 67601363.2 77643468.2 99175822.4 48674414.1 87013144.5 86039214.2 16673244.7 32084556.4 37703053.8 44691179.7 100165808.9 71734916.6 38941378.3 90938435.3 65024828.6 60468240.6 36569517.6 50718537.7 66802119.8 83488848.5 63836691.5 43693961.5 71550499.3 40727787.1 113148254 79512488.6 52078085.1 57238467.4 109760889.7 46356665.9 38652327.6 60055963.7 72933100.8 87938019.3 58492132.6 37888933.9 86115863.9 56800820.8 116677676 75505163.9 55687207.2 59145347.2 0 50992895.4 2578259.1 116285529.1 49048232.6 69438291.9 3176806.8 69040013.5 51635088.3 28512671.5 27707077.5 31487401.8 53992551 641.5679_284.1 - - - - - 641.5679 284.1 4 641.8757_288.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202262.2 0 121793.8 0 0 0 28472.3 6276.2 111918.6 0 0 509917.1 95276.2 134144.4 79876.6 16401.1 64609 0 0 0 193734.3 271053.6 58418.1 179944.8 96384.5 18967.9 356499.8 0 0 70893.7 98000.5 52672.6 333769.1 163261.7 79029.2 3105.7 0 46671.8 0 7535.9 43927.7 186478.3 133094 407429.6 0 490049 0 0 0 0 128646 220571.2 251954.4 184312.7 658666.7 346619 144125 0 0 0 32410.9 134220.2 11873 127485.3 150941.2 0 0 0 0 0 58990.5 0 455555.2 0 12189.6 18664.1 0 0 54921.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641.8757_288.8 - - - - - 641.8757 288.8 4 642.2181_53.5 0 0 0 0 340402.7 0 200880.6 39222.1 341404 485431.7 1600 124431 542981.2 289494.1 663861.4 0 278620.2 335188.6 214320.9 147185.3 542146.6 432570.1 108255.4 99254.5 79887 0 0 0 275854.5 43429.2 196148.1 20399.7 161053.6 456722 737335.8 191971.8 16107.7 296232.8 0 709797.6 289222.4 243752.7 736602.1 81304.2 269656.5 138192.5 118728 0 0 0 0 0 0 0 215474.5 408002.4 76611 193972.1 657974.5 0 74783 1323.7 437784.6 314048.7 108529 440563.5 236713.9 57213.1 511093.2 348482.9 7706.4 0 535092.7 108801.7 0 0 256185.8 383729.7 662300.1 192259.1 511506.3 252136.1 268680.5 39192.3 482548.2 170252.9 336755.1 280837.1 0 0 199105.6 0 0 125099.8 250706.6 596490.9 509495.8 0 0 0 0 0 0 272405.4 177010.6 38796.3 403759.4 159230.9 125516.9 350417.5 468085 151457.8 1048403.4 111494.2 313089.6 144012.3 385419.7 230005.8 311543 73871.5 825494.1 382611.5 76194.8 0 252320.8 330244.9 271689.1 0 58138.2 79216.3 184576 528357.9 260735.9 81330.8 0 527400.5 329299 0 71612.4 114122.9 52653 345611.9 328009.9 0 176753.1 798917.9 0 484060.6 0 0 0 0 1101420.3 144791.2 275387.7 86466.6 0 150100.2 0 142375.5 221483.9 189097.1 81938.2 126276.7 485859.8 637730.4 131972.1 143598.5 100026.7 0 151309.9 94428.5 312456.1 0 0 429542.9 114517.3 127262.5 366362.3 221244 97702.6 142643.1 126983.3 361688.5 0 0 341152.8 0 178188.2 140114 164962 0 1000084 144936.7 421673.7 269615 73610 0 0 0 0 0 455335.9 0 434589.4 337643.6 208318.1 63396.7 316665.3 0 0 9752.6 115580.5 211721.4 185490.9 123524.9 645625.8 684990.2 48501.5 318192.8 829303 169561.5 0 0 22482.5 126402.8 249735.1 51128.6 293929.4 617139 652114.3 0 56600.5 0 0 238407.6 124047.6 256299.1 0 115102.4 112745.7 343566.8 323905.3 0 0 0 0 642.2181_53.5 C01138;C03731 Streptomycin 6-phosphate;Streptomycin 3-phosphate M-H2O-H;M-H2O-H Multiple NA;NA 642.2181 53.5 4;4 642.2195_181.3 0 0 0 0 24918 7922.1 118831.7 24427.1 118676.7 14709.5 8190.1 30311.7 23777.3 157133.6 271357 40013 9093.2 79456.6 5386.8 5745 7373.8 12603.8 44382 19955.9 10027.6 0 0 0 19778.8 7642.5 16398.2 5826.7 6595.6 16663.4 161197 0 7810.3 5164.1 32164.1 7903.4 13131.8 39178.3 149117.6 0 12152.1 0 323025.2 9383.1 0 0 0 0 0 0 3184 0 985.3 42392 158874.7 0 12002.8 0 2761.9 0 19699 0 125303.4 0 0 133273.3 0 5130.1 4050.6 49338.2 0 0 0 31197.2 92196.6 0 4748.9 248183.9 0 0 97897.8 12289.6 15370 0 0 0 0 0 0 208684.5 0 334.3 80990.4 0 0 0 0 0 0 5863.9 143601.2 20158.8 64007 9887.8 20459.6 70224 354038.5 0 183568.6 23.1 19690.6 16076.7 129731.2 911.6 12887.3 18289.4 78320.6 20428.5 13146.2 0 7305.9 1674.6 0 2654.7 0 4648.9 0 46416.4 4355 8141.6 0 3238.7 152384.9 0 0 0 8911.3 41926.4 177485.7 28196.9 27627.2 33889.6 0 0 0 0 0 0 0 26566.3 232562.2 0 0 0 0 0 89194.3 0 0 125531.2 77541.8 17256.9 0 17598.5 0 0 0 0 227492.6 0 0 122368 0 0 38690.6 0 0 1817.2 0 162686.1 0 0 20336.4 0 208674.7 1858.9 0 0 21836.1 18220.8 0 206.2 0 0 0 0 0 0 147860.4 0 32801.7 371866.7 72282.8 7496.5 14399.1 0 0 0 30376.7 27110.7 23499.7 8943.4 21725.9 22593.2 7929.8 18640.7 32026.7 47395.3 0 0 0 0 68389.1 0 12404.2 17082.9 46422.3 0 0 20168.7 0 11356.3 36656.1 0 0 0 81259.5 58968.7 17429.2 0 0 0 0 642.2195_181.3 C01138;C03731 Streptomycin 6-phosphate;Streptomycin 3-phosphate M-H2O-H;M-H2O-H Multiple NA;NA 642.2195 181.3 4;4 642.2735_169.7 164535 77853.5 179010.4 142321.3 97356.3 187677.4 97662.2 216729.1 133373.4 243383.2 187854.8 174001.8 162675.9 101585.7 200939.5 41688.1 126166.9 300137.6 322166.7 151657.2 14150.6 160596.8 132481.8 155319 58120.2 178443.2 108567.1 226840.5 81811.6 168761 128135 275658.4 87999.5 65132.5 257796.4 66165.2 234961.5 66419 43962.4 164343.9 70373.3 69935.6 287942 76839.7 41931.6 207147.9 83610.8 16092 31752.4 13506.7 45978.8 46946.1 58974.2 62387.6 322437 223719.1 114774.5 247816.4 108364 75982.2 177418 245440.8 226151.8 407438.2 121279.9 131270.9 129668.4 64403.3 99425.2 162347.9 154084 86799.7 105328.9 0 109000.9 58958.1 0 81672.4 124987.1 200133.4 111829.4 249232.9 46728.3 70885 258880.9 106746.1 205286.5 115621.5 230598.6 68891.9 103356.5 130836.5 58579.1 91858.2 74714.7 119831.3 129505.1 73075.9 26945.5 50591.6 28945.3 41143 93961.3 76881.4 136366.5 153174.2 112307.2 95838.3 45748.9 228042.4 279469.6 365173.9 101507 65747.6 172629.6 82548.1 115179.1 87313.1 115013.1 183148.5 173447.3 152520.3 187205 84778.1 123459.8 175618.3 172406.4 81226.7 152811.8 272533.6 23037.6 184425.9 163846.6 380655.8 55913.1 114939.6 92540.8 0 212254.9 106295.4 188746.6 132024.8 184114.4 79198.7 281144.3 186234.3 35434.8 60516.5 46377.1 60379.2 186316.6 77852 264073.4 60450.4 0 107159.1 94457.5 118840.7 68391.1 141525.1 172333.4 165595.6 94829.2 104508.4 270474.9 180681.2 63881 84661.4 97509.8 53541 34798.1 158519.6 260965.6 176060.6 77751 282144.8 138662.6 146514.5 53290.3 92658.6 100585.7 77466.6 141750.4 169465.9 165797.7 128270.6 250922.2 173482.9 96577.7 138238.5 171163.7 113792.2 419580.5 46799.1 284012.6 52447.2 98147 63195.7 37123.6 43217.8 94401.6 123162.2 295618.5 119634.2 178097.1 343188.4 149559.5 70732 231414.4 29341.1 0 0 109640.2 71628.7 108217.5 110239.4 279557.6 131753 77008.5 103037.1 132287.9 100867 69156.8 59955.6 128158.9 239917.8 91758.5 134631.8 123669.4 63022.4 212033.4 0 167727.1 59843 0 75539.4 142044.9 403689.3 130236.2 105109.3 119117.3 144066.1 78152.3 150466.3 78135.4 63259.4 190420.6 642.2735_169.7 - - - - - 642.2735 169.7 4 642.3786_224.8 215696.1 96569.5 213668.7 245025.5 61669.5 84457.7 59690.5 94849.4 148206.2 0 106654.6 120498.1 86786.9 229248 59115.5 189748.3 0 37941.9 75203 198751.6 97024.6 30886.3 41359.7 294998.7 75380.9 189377 205262.2 21811.5 0 107151.9 179056.9 153706.5 2165.1 0 261087.2 0 0 0 214112.9 170962.4 158046.1 244699.2 0 238896.4 0 0 0 125880.6 159811.8 121336.7 72863.7 88504.1 101597.7 94113.3 225873.7 120602.6 0 0 125912.5 0 121788.9 0 137084.7 0 135631.8 0 607263.2 0 0 0 89873.1 0 0 0 87590.8 83655.4 97736.6 0 0 0 180966.5 0 0 209543.7 53968.1 81142.4 245962.2 116509.5 101619.1 0 103101.6 107271.1 84370.8 0 0 0 0 82537.8 90664.7 95423.3 233421.4 73380.4 75699.9 0 0 0 0 407925.1 0 0 0 0 0 69502.5 0 59278.4 0 0 0 0 119934.9 0 0 158886.8 0 0 0 0 79180.1 0 55822.7 0 0 0 0 308014.4 0 0 0 0 0 0 0 0 0 0 0 134209.9 0 116554.1 0 255750.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642.3786_224.8 - - - - - 642.3786 224.8 4 642.5755_288.8 8953548.8 6237570.8 6667097.4 6519657.1 7128098.5 7508879 5818600.3 7225727.1 7209937 11813911.8 10856784.4 7709425.6 7028666 5915953.8 6879490.6 7205527.4 6628371.6 6765422.1 8667602.2 7838983.5 8648631.5 7245616.6 5773416.8 7529583.8 8689632.4 6803288.5 6521139.6 8600540.5 8592772.8 7208850.7 7648401.7 6912744.3 7846293.3 7402758.9 8117475.9 7402977.6 10476950.4 10405473 6764358.4 10104483.7 5437321.8 8899245.5 9792270 7418093.2 8985023.3 6803906.6 8096413.4 6948251.5 8342042.9 7635920.5 6610032.3 4752951.7 5378632.4 5511159.5 7155434.1 4844017.5 8206067.2 7193939.5 5583005.2 5882872 6625407.7 7703420.1 4884858.5 7526510.3 6073765.7 7604992.5 3597809.6 5244421.4 6346832 6829731.4 10228416.4 7593157.2 4898235.7 5706166.1 7218027.1 6390362.9 4659399.2 6187246 10810604.6 11743431.1 7416923.6 9327563 12462478.8 7426677.8 5252724.8 4237188 7707895.8 6867304.4 11374445.3 9205716.3 8425999.5 8322528 8392825.6 9067158.5 12977173.5 12776126.1 15436245.8 8756240.8 9122095.2 7090297.7 2636737.3 2910521.6 2809370.7 3394049.2 5586316.8 4210001 6885346.4 5197442.7 6126713.3 6677262 6173097.1 8393347.1 6480836.5 4850348.7 8349181.4 3238084.1 6981699.3 7775734.2 8479703 7536257.2 2807734.6 9119829.2 6723707.9 5290055.1 7474421.2 10816913.6 10066355.1 7130294.8 10886217.6 6767341 5270289.8 10183098.5 8448804.6 14249048 8107661.1 15757491.2 11628210.3 0 11656892.9 11101929.6 7552221.4 9966014.8 4952837 4219034.6 13143950 14342432.4 13705219.4 14215272.8 7903871.7 1842914.4 3097206.3 4488857.1 6936537.6 6568938.1 18155868.6 6226469.6 9441570.7 7026058.5 7176074 9095484 6304895.2 5357591 8470632.8 12348045.2 10227966.5 18847407.5 8559674.6 9483645.3 9115284.1 8213189.4 9282358.8 4805946.4 6729252.2 7479540.7 7369235.2 8567793.3 11574180.6 5945657.2 12467866.1 6787079.7 7375839.4 5885894.7 5777632.1 12516928.6 10664697.5 8705269.5 10223982.6 5933166.8 5820214 10445817.9 1717276.7 8160786.8 10974071.2 9232435.1 12043401.3 6215214.8 12420363.6 11472291.8 2375905.6 5241962.2 5331546.7 6265901.5 13932012 9666040.7 6386972.6 10838558 8808080.9 9295099.7 6309335.5 6370498.6 9392270.2 12834844.6 8741048.7 7110090.4 10017298.3 5890185.5 13559674.1 10192154 7507228.7 8493351.4 13604163 5768062.4 5902226 6322712.2 9178518.5 11351876.5 7405528.1 5516356.3 10473494.5 7342092.8 13020551 10072344.9 7418353.8 7483703.7 0 5435168.6 743377.1 16223138.9 5592221.7 7785121.5 797796.2 9305137.1 6994932.2 3508428.5 3410471.2 3099433.9 6313158 642.5755_288.8 - - - - - 642.5755 288.8 4 642.6017_22.4 1249845.8 0 0 0 940269 911730.9 970322.5 0 0 0 2111380.9 1955226.5 1475032.2 1657860.3 2353371.1 1077644.7 0 1165851.5 0 0 1951023.1 0 1602574.8 0 1523099.5 0 0 0 0 2706925.5 981216 817317 1729000 1339009.9 0 0 1763797.4 0 873591.3 0 4518432.8 0 0 753286.8 0 833440.1 924917 844824.1 0 0 0 0 0 0 0 854457.8 1769817.2 1014169.1 553754.4 804988.4 2059460 625927.2 502725.1 0 1097680.9 3388631.7 737039.9 0 1323133.9 2704220.4 1437809.5 678041.8 0 1103966.6 0 0 838742.6 1045651.7 1720148.8 0 2269156.9 887787 3090428.1 1890472.1 1759725.3 0 2040128.5 0 1853643.4 0 2868060.2 1275406.1 0 0 2190177.4 0 0 0 0 0 0 0 0 0 1777962.9 0 1192716.1 0 0 1773951.6 2085104.9 0 0 3859517.9 0 0 0 0 0 1110484 392471.5 2327796.6 0 0 661945.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224963.4 0 1933173.9 0 0 0 1897249.3 0 0 0 0 0 0 0 0 0 0 0 0 0 2064652.3 0 0 0 1338592.5 3142534.8 0 0 0 0 1636685.2 0 0 0 0 0 0 1776837.9 0 0 1463830.1 0 0 0 250993.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2426539.3 0 0 0 0 2243018.5 0 0 0 0 1634918.2 0 0 0 0 0 0 0 0 930634.3 0 0 0 0 0 0 0 0 1160029.9 0 0 0 0 0 0 0 0 991163.8 0 0 0 0 0 0 0 642.6017_22.4 - - - - - 642.6017 22.4 4 642.6837_24.4 0 2354678 2621633.2 2352788.6 0 0 0 0 953867 0 0 0 1389869.1 2639656.5 0 0 0 3654414.8 0 1227695.7 0 1224543.1 0 0 0 3020058.5 4308693.2 999482.4 0 0 1178278.7 0 1645789.1 0 0 0 0 0 0 0 0 0 0 0 1921817.2 0 0 0 3288573.9 2071966.9 1894794.9 1426136 2952734.7 2982634.1 0 0 0 0 2113069.3 0 0 0 0 0 1165836 0 0 0 0 0 0 0 0 0 2064066.2 1803219.1 0 0 0 0 0 0 0 0 0 0 0 0 1558951.8 1220902.7 0 0 0 957629.9 0 0 0 3241654 2525559 3464209.2 2104356.5 1918921.3 2143426 1402532.6 0 0 0 0 0 2370333 0 0 0 0 0 0 0 0 0 0 0 0 0 4175536.4 0 0 0 0 0 0 0 0 2041514.5 0 0 0 0 0 0 0 0 813798.3 0 1167595.2 0 0 3282238.7 3181206.3 2658106.9 2550941.5 3113294.8 1409345.6 0 0 0 0 2367390.1 603412.4 839744.4 0 2157467.9 0 0 0 0 0 0 0 0 0 1989204.2 0 0 2710051.5 2428571.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3721373.3 3656909 1995411.8 2367966.5 2763192.4 2316942.5 1260099.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2791625.8 3144515.1 0 0 0 0 0 0 0 131841.4 0 0 0 0 0 0 0 0 0 0 1769603.4 3499003.8 2127008.5 3134632.3 0 642.6837_24.4 - - - - - 642.6837 24.4 4 642.734_24.1 0 0 0 0 0 0 0 776336.1 0 0 2806114.8 947129.6 1648416.7 923202.8 2096454 1422482.3 1139671.2 2484582.6 1299346.6 1379441.7 1193654.6 0 1777886.1 2169998.3 1562697.4 0 0 0 0 1097711 0 3866739.6 2305010.7 0 2251258.8 917158.8 1277247.9 0 1846856.4 1628905.8 1391217.1 2353595.2 983565.9 0 0 1384715.7 0 0 641488.7 0 0 0 0 0 0 1616363.7 917909.6 2376326.7 1238022.3 0 0 0 0 0 0 1005540 1294872.7 0 1621255.6 1716798.5 1211051.9 0 0 532727.3 0 0 0 0 2551384.2 0 2046241.3 1260968.4 889309.8 1243666.7 0 0 0 1993674.9 1664536.4 0 0 2130780 0 1435592.9 3248093.7 1602465.1 0 0 0 0 0 0 0 2898468.5 1278281.4 1611168.1 1668043.6 1076501.2 0 1056825.8 1809334.4 735333.4 3069695.6 0 942636.6 1935556.7 562517.6 671276.3 967266.9 1516025 1667550.6 2510148.2 1678793.7 0 770324.1 2083864.6 2327559.1 1146690.7 603415.9 0 1783090.2 3037348.1 2127793.6 1224413.7 1160666.6 1383415.5 2621829.5 0 1637533.2 1304453.3 2044595.4 0 1803707.5 1122963 1936634.2 2431200.6 0 0 0 0 0 0 1871818.1 1200614.2 0 2061084.1 1246085.1 2505820.9 0 158761.8 913000.8 1928530 772068.4 1636428.9 1585966.4 0 0 1040038.8 605205.8 1226534.5 0 2379397.5 3296192.4 0 0 1929919.3 1393411.5 1647293.4 2515364.4 0 2200702.1 0 1394596.7 0 1679708.9 1597529.9 0 0 0 2501208.9 1580244.3 1126022.7 1085584.4 2365378.3 1369308.6 0 0 0 0 0 0 0 1619251.3 1471031.1 1686838.9 1043804.3 754108.4 629665.3 1958311 0 1642219.9 2422928.5 1637618.6 0 648657.6 0 0 2188610.7 0 1155275.4 2682468 0 0 270260 2464521.2 1206030.7 2075390.9 2074289.5 0 2641355.2 1773288 0 1409139.5 0 0 1873531.4 0 722585.7 2023451.3 2298168.1 0 900529.1 1737202.1 0 0 0 2550585.4 642.734_24.1 - - - - - 642.734 24.1 4 642.7724_25.2 1809365.4 380467.5 1828223.8 2083111.4 1286365.3 1216455.2 1101218.3 991021.8 1106832.7 796454.1 889077.6 1229673.3 857869.1 906226.8 542073.3 781139.4 2126847.4 1213164.9 1004344.4 1128082 2254458.9 1061580.5 1383054.3 1307933.8 1512452.8 2829156.3 1491995.5 2154374.1 1156776.5 1562140.1 845106.6 1675294.6 1769092.9 1719244.9 926760.9 1334417.5 833623.5 969821.3 1050882.8 1132288.1 688077.8 2160774.4 2280873.4 790987.1 306519 1428059.6 1663172.5 1418869.7 2448202.8 2997266.5 845131.5 660023.9 1865792.5 1341122.7 1212320.4 1532378.6 1043812.2 1167368.7 727070.5 746321.7 922574.1 877858.6 1845218.8 1376939.1 725716.4 1575399.4 913084.1 3025599.5 1385753 1371269.6 846048.1 1758986.7 1279654.4 834403.8 2233509.7 1375511.3 845473 1313395.8 1403488.5 1396701.5 1841072.2 828360.3 842810.4 998669.5 1069461.9 1574936.8 1059139.3 911116.1 1366682.5 1510642.7 778507.8 881796.7 3073882.2 966668 1225262.1 1067071 2418532 3060959.2 2278905.7 795543.2 878862.1 1810056.6 1792956.4 1025571.1 1569170.5 1094679.9 980754 1080545.8 3772434.2 785633.1 840117.9 850751.7 926706.1 1077981.8 1033562.3 1372613.9 1421408.4 1534515.4 1373097.9 997821.1 1012631.3 1415908.5 1803746 1519247.2 1495965.1 1449490.4 840670 1311428.6 1146752.1 1033337.6 1131496.3 1294392.9 1453650.2 1135818.4 1658305 1326312.5 3185091.2 0 1231309.9 1039085.9 905351.2 1104161.1 862421.5 1276202.4 983038.4 864496.2 2944309.4 2127795.3 2435246.6 1089048.3 1918539.3 2188614.9 1000444 1283500.4 568676.4 1136766.7 1204682.9 1253156.7 1436019.1 2163327 3741509.4 1623541.2 1824458.8 1142493.2 868133.6 629556.5 1104363.3 1208852.2 3402335.6 1001068.5 850569.5 915838.4 1013426 2304154.1 2844922 1131294.8 1456011.1 1237288.5 1281975.6 1268085.6 960217.5 989919.6 1142950.3 762004.9 1682226.5 1476785.5 755015 1258608.8 858623.2 1072890.9 1328622.7 1387817.5 1424897.1 1095401.9 1078075.4 1467257.4 1364350.3 1060937.7 901560.5 867283.1 2030341.8 1595787.6 1046076.9 1149835.8 1086324.2 856266.8 808944.3 899206 1116237.7 1444801.2 1136872.9 922207.8 1567882.4 862524.3 1214991.8 2846981.4 1251065.9 833895.3 1404255.4 1095637.6 1117144 993869.7 1781248.4 1938135.7 892601.7 1236678.8 1315212.4 987173.7 1171493 1011326.1 1086992.2 4151248.8 1190524.6 1378976.1 0 1117913.5 1293970.8 1085621 1237658.4 1315896.6 1044479.4 2754142.6 1049961.1 1681974 2769175.1 1190194.3 1135980.8 642.7724_25.2 - - - - - 642.7724 25.2 4 642.8068_19.3 0 0 0 2969740 4086432.5 4841267.5 3925562.2 0 3401568.7 1778833.9 607424.9 0 2488225 614448.2 2227575.9 0 2873276.9 2425496.9 0 1113109.6 0 563215.5 597224.6 0 5569168.3 3250436.1 1983509.7 3784500.3 2354538.4 2923983.7 2224708.4 1949789.8 553260.5 1766771.4 1843125.4 622386.5 0 3643312.9 1320711.9 1042220.7 1616538.3 3856695.1 2360121.7 3096094.3 1464473.4 1825330.8 2184090.3 2357605.7 3246232.8 3435252 0 0 0 0 3132382.2 3728198.4 2198956 1863554.2 594937.4 2778551.7 2105457.7 773345.8 3470979.4 0 2018289.2 3281237 3460624.4 935604.9 2583255.9 3453057.3 860850.6 3097840.5 1036937.4 2767072.4 0 0 1946108.7 2633596.6 2717883.9 3087471.5 3169247.3 1957172.8 1209255.7 1534255.7 0 3900557.2 1094314.2 1056530.9 2336332.7 1916257.1 2260299.9 0 4398115.1 5877198.3 2765199.1 1947868.5 3778388.9 3145921.1 0 0 0 0 0 2665606.6 3672966.4 2890602.9 1192548.1 2480690.8 4744679.4 2012901.7 909113.6 1988452.6 1445563.9 4233016.6 2942515.9 2789715.1 2576925.7 1419430.2 1754434.4 2614338 2549632.3 1524677.6 712700.4 3658396.7 2415516.6 2794915.6 2075952.6 2670705.3 932669.1 0 1916582 2468849.6 2556354.1 0 0 1665853.7 2306305.2 660305.5 782495.8 3227382.6 2673476.7 0 1519090.3 1490792.7 2603974.7 2520505.1 5383089.4 6509024.2 667339.3 0 3244851.4 3640054.8 1795773.8 4094817.8 0 3780190.5 1010772.8 3398222.7 3749680.5 1537972.8 1760041.6 2650009.7 0 0 1316249.5 1007498.2 0 3730137 3353886.4 1161047.1 972309.9 0 0 3281650.7 3129822.8 2407606.6 2839073 2943672.6 1329397.3 3428563.3 3624855.9 2182454.3 4980234.9 2023824.1 2207570.8 3954099.1 2473441.6 3233808 1407592.2 3666145.2 3081395.1 1966784.3 1338207.1 1436040.9 2672511.5 1295766.9 3780963.9 1319364.6 0 0 0 0 2029970.1 1908456.5 3389838.2 2352063.6 1000628.4 0 3914233.5 0 1757095.9 3115071.3 0 0 1695114.8 1362584.4 1733323.7 2285416.4 3694447.7 3000533.1 636974.8 2794070 0 0 2285359.7 2763523.3 1639291.9 1813847.7 2919611.1 3270229.8 4041199.2 3975421.1 4467767.4 3873118.2 0 1843312.1 3224453 2847609.2 3546596.2 2099590.7 2181657.9 3473288.3 1975527.6 0 0 0 1682578 642.8068_19.3 - - - - - 642.8068 19.3 4 643.1033_28.7 0 4511888.8 3777173.2 3966584.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4788221.9 3380654.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3539074 4187736.6 10296759.8 12113604.5 11945832.7 19534630.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6337808.2 18608344.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3058894.2 4230618 1655684.3 8220400.5 5982163.2 7686585.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2930423.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781297.3 4641774.8 12000470.5 3650127.6 5751675.4 3106525.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6933075 3520336.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7445571.7 0 5817836.6 4661956.7 2942872.9 2665586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8108194.5 14300842.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2255283.2 3106124.2 3846169.4 0 643.1033_28.7 C00364 dTMP;Thymidine 5-phosphate;Deoxythymidine 5-phosphate;Thymidylic acid;5-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate 2M-H Unique InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N 643.1033 28.7 4 643.1093_33.8 0 37370648.6 32729672 32218608.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38655062.8 43349069.3 9710216.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24483082.9 25523518.3 53427442.1 56720016.6 38692750.3 54368116.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31730410.1 53765617 0 2558952.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34058348.2 34618836.5 51568402.4 54242760.7 35754074 37109853.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32203460.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33973779.3 39521022.5 70129395.5 49812601.8 33155794.3 16991656.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46386732 21030644.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16118371.3 0 0 0 33027753 23565710.9 59886785.4 55937663.1 40143887.4 39722745.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46891225.4 51440456.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15565093.5 16366648.4 28104055.8 0 643.1093_33.8 C00364 dTMP;Thymidine 5-phosphate;Deoxythymidine 5-phosphate;Thymidylic acid;5-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate 2M-H Unique InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N 643.1093 33.8 4 643.2116_53.6 0 0 0 0 305527.2 41903.7 119216.1 29645.1 182614.2 288335.4 98272.6 193033.5 397417.2 188478.4 497040.5 0 170384.5 563710.4 132143.6 68434.3 342114.9 176803.7 122048.8 123132.1 38860.8 0 0 0 191159 131141.2 191627.3 20103.2 82598.8 307189.2 531288.3 22708.9 49557.6 30543.4 8494.6 487862.7 193753 114842.6 527781.4 58792.4 200478.9 67419 76671.5 12027.5 0 0 0 0 0 0 137806 183766.9 121622.5 173841.5 247518.4 0 51724.9 46531.9 417137.4 142878.1 104905.2 475116.5 117293.6 76461.8 378548 277101 0 96510.2 67218 126267 0 0 106444.4 154336.8 515996.5 30732 261082.3 126735.7 240226.8 0 337408.2 119321.4 369965.9 42895.8 0 0 0 66195 0 0 0 379521.2 217546.4 0 0 0 0 0 0 150041.8 129478.6 95990.8 267533.1 175545.6 92672.8 239532.1 377099.8 83275.7 618970.9 130175.1 139009 88795.2 232484.1 150029.1 184460.7 55353.5 603908.9 272227.7 44303.6 0 83478.2 223992.6 218990.8 34818 39004.2 47795.8 76936 330961.2 145594.3 51937.1 76211.3 329157.1 269215.6 0 46928.6 37108.2 62959.5 259180.6 325319 0 130147.6 511376.7 125458.9 776696.8 0 0 0 0 422011.9 144273.9 242135.7 63732.6 0 0 0 35074.5 211244.9 79700.2 0 0 441954.2 660030.4 89102.7 0 0 0 57462.1 0 319582.6 0 0 508604 42258.7 56478.8 278945.3 130873.7 0 32619.2 48788.6 318284 0 0 106220.8 0 77346.1 102985.6 13998.1 0 151986.2 178418.4 332595.6 57149.2 0 0 0 0 0 0 371059.2 0 221448.9 348361.8 72131.5 80572.3 158146.3 0 0 20013 62273.6 215240.6 57886.4 32812.5 460466.3 477520.3 14025 162410.7 535507.5 98856.5 0 0 0 133589.7 170899.9 21668.9 37406.6 435298.4 494753.5 0 193157.2 45473.3 386863.8 60403.3 63747.9 189380.9 0 91368.1 2783.7 228279.4 157683.4 0 0 0 0 643.2116_53.6 - - - - - 643.2116 53.6 4 643.2887_169.6 314844.8 159884.4 288128.3 289757.6 275789.6 527389.1 128084.1 565180.2 157603.9 434871.5 669508.6 180884.8 352129.2 135850.3 347719.3 152552.6 222686.4 359317.7 354322 302331.3 169791.8 300224.7 128458.5 221816.5 205939.9 305504 307379.8 375463.6 275603.6 482113.9 256584.7 453699.8 136352.3 146128.7 297763 135329.4 228797.4 142584.6 140803 735208.7 90497.2 204874.1 273795.5 345921.9 549234.8 409800 223837.2 180263.6 369344.7 253370.6 183227.7 184015.2 291870.8 286431.3 894521.8 544688.7 194899.6 214401 277735.4 207055 207911.5 257584 674236.1 640028.6 222342 211992.8 354399.5 151268.8 377106.2 256318.3 209593.8 159712.9 139941.7 231033.6 300129.6 292678.9 130128.5 137903.7 200429.9 418830.2 260636.1 379073 253145.1 269038.3 243071.5 325173.5 463772.3 223068.1 256156.8 195556.6 234732.3 282185.1 186122.1 169589.8 280653.2 228260.5 388278.2 284459.9 282904.2 199883.9 153628.7 307108 303349.9 142916 270348.6 222733 266419.6 327648.4 95842 374363.2 260469.2 399714.5 343855.1 128015.4 241810.9 175353.8 264748.3 313181.2 364669.9 274134.2 382516.8 386770.6 210029.6 321470.8 417215.5 570889.1 251767.3 161295.3 170965.3 316010.6 0 325063.5 254621 492826.3 5395.2 233640.4 242766.6 0 624942.4 94052 365183 272563.2 405296.5 127394.2 482038.4 549083.3 361903.1 377422.2 139976.6 210345.4 317659.4 274849.3 508968.3 275173.9 201290.1 213886.2 176721.3 215218.7 176254.2 323507.1 178051.9 226661.2 180973.6 148836.2 420299.7 412669.7 162605.5 246731.8 230794.1 178227 136300.2 301797 157657.5 306753.2 273612.1 347877.2 191835.4 239649.3 306130.8 185116.5 325057.9 239352.3 237733.4 348034.6 324788.8 281467.1 494725.1 320994.8 259518.2 225003 259197.8 194131 1056268.8 510615.2 420049.6 173865.1 373441.5 366634.6 216259.2 155476.1 314365.9 302720 325123.3 294908.9 405315.9 562850.1 138130.2 93903.1 344860.6 250916 9798.7 25505.2 528350.5 77991.9 199455 537205.1 479866.2 243162.2 322579.7 403572.5 278210.5 140230.1 297584.1 304045.3 417160.7 539619.1 186023.3 234980.2 262022.3 202875.9 205080.9 261523.7 436107 306742.2 0 357379.4 458702.5 392966.2 384041.8 120375.8 104205.3 138201.5 238270.1 335276.2 313152.3 188269.3 337067.4 643.2887_169.6 C12755 Mequitazine 2M-H Unique InChIKey=HOKDBMAJZXIPGC-UHFFFAOYSA-N 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89533.2 82773.3 87994.2 65572.9 64087.1 69355.3 63304 69583.5 69296.8 67852.5 66682.4 61342.2 115472.6 86742.4 65384.1 63071.4 59691.7 70889.8 61845.8 63376.8 59280.9 66650.2 63877.2 80244.5 70980.5 75984.9 60861.8 75430.3 60072.5 69197.8 64174.9 85591 81627.8 62233.1 63971.3 68099.7 81438.7 66154.5 87292.8 77129.6 74711.9 75390.4 114985.6 68693.5 68375.5 77717.4 70427.2 68939.9 59257.5 105280.3 72191.3 76128.1 63234.6 64621.4 70375 60009.6 63212.7 64981.7 75191.3 68214.2 71569.1 71543.2 66519.3 70485.5 67113.6 73144.5 74833.4 73668.6 67162.9 80199.7 86037.9 81022.5 70678.1 79800 82277.9 71184.3 81251.5 79203.2 65304.9 67413.1 56188.4 64192.7 59633.1 56903.5 69086.3 68945.7 60903.9 61171 68229.6 58217.7 61136.5 62312.7 63017.1 64964.1 64450.2 85575.9 64035.7 62812.1 67451.3 67479.8 69251.2 73285.2 91601 74865.2 73587.8 71113.9 82202.9 82641.2 83059.9 89271.8 88422.7 89549.5 86434 89699.5 88087 86737.6 91569.5 88438 84948.5 76561 75058 81268.6 80701.9 83836 87874.6 87895.2 80001.8 83826.7 67651.7 61180.2 65747.9 70075.6 71676.8 70236.2 74892.4 76365.5 73834.8 81229.3 94449 80603.6 80700.6 78115.5 76335.9 82592.3 77420.5 80021.3 76361.3 76274.1 76926.2 85121.2 107617.1 113341.8 70925.6 63417.9 63118.9 109878.7 77716.3 71895.9 76548.9 72111.7 69453.9 64529.1 72032.3 68108.1 72571.7 62484.9 71494.6 74292.3 74042.9 66540.4 62329 75619.4 66109.6 81106.2 65829.5 70901.4 644.9602_174.8 C18907 Benodanil 2M-H Unique NA 644.9602 174.8 4 645.1196_187.8 187849.3 313142.4 0 162639.5 140689 94464 131757.3 189109.2 189198.4 140087.4 106056.6 188522.2 131791.3 218217.8 230542.3 76737.9 197728.5 223475 94344.6 291933 171337.8 189554.2 247563.8 197840.3 277922.9 0 0 214462.2 319821.8 328179.7 221108.1 198946.4 265652.7 225198.3 439268.4 225407.8 236133.1 333514.7 255857.1 246397.3 306147.3 386448.4 345473 294832.2 223177.2 339901.6 197568 196553.5 254314.3 193455.6 336328.7 191785.2 0 225703.6 209713.4 207926 216689 159481.5 301490.8 164714.7 386348 255861.2 217256.7 186945.8 262854.9 257396.2 277679.5 153530.7 318881.1 318125.6 288279.3 133431.1 209557.7 433959.8 0 0 390090.9 334498.2 314246.7 418985.4 175105.4 294032.1 362260.6 162614.7 161281.1 250783.9 231338.2 281223.8 213712.6 88042.1 247062.5 139857.2 119194.7 337015.3 214263.2 246436.5 124655.8 0 103297.7 0 0 0 0 208745.7 239896.8 157513.8 277951.4 184537.1 290608.2 283096.2 254629.3 208871.2 300254.3 270841.8 330929.9 331444.9 259817 180809.7 277429.9 289268.7 166358.6 330936.4 198315.8 81918.3 236530.9 200500.6 525380.7 333509.3 273956.2 142808.2 170028.8 209288.2 184681.4 361311.9 275226.7 354689.8 248594.9 199596.2 303664.1 220938.9 143797.7 178790.6 95287.8 94620.8 195182.7 248914.3 0 0 0 0 0 111989.2 133259 211085.6 364896.4 268722 187695.9 281132 152269.4 292986.4 348310.4 179068.9 228592.8 318282.6 317727.6 452682.2 208999.2 160134.6 224212.9 190162.7 224946.3 134516.2 277505.1 0 293241.9 179730.9 266827.1 274748.5 209865.4 313287 210734.3 106267.8 191070.7 223782.4 109872.5 189985 357277 89098.5 421421.6 274185.5 209736.7 228446.3 110842.6 172049 290394.4 241144.5 176647.4 0 0 0 0 0 147291.3 234833.5 315995.7 133758 170619 236899.4 224810.6 195742.9 326871.2 184136.7 221560.2 317957.3 219945.2 178964.6 299624.9 291972.7 246417 348802.8 66283.2 259444.3 0 0 320396.5 267831.3 125881.8 111344.6 227059.4 197859.8 329272.8 93550.2 371604.5 364933.3 0 229389.8 236071.6 350628.7 347063.3 215774.2 278434.3 314506.4 146577.5 143794.2 128050.1 0 98229.9 645.1196_187.8 C05625;C10102;C12634;C16490;C17563;C19796 Rutin;3-6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy-2-(34-dihydroxyphenyl)-57-dihydroxy-4H-1-benzopyran-4-one;Quercetin 3-rutinoside;Rutoside;Phytomelin;Lucenin-2;Luteolin 68-di-C-glucoside;Kaempferol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Kaempferol 3-O-beta-D-sophoroside;Sophoraflavonoloside;Kaempferol 3-O-beta-D-glucosylgalactoside;Multinoside A;Quercetin 3-O-rhamnoside 7-O-glucoside M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N;NA;NA;NA;NA;NA 645.1196 187.8 4;4;4;4;4;4 645.2658_78.8 0 280710.7 1067043.3 1014818.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1301577.3 1255015.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496071.9 1549301.9 464290.7 325212.7 1569282.3 1509826.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636840.9 0 1554794.4 1641344.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250659.3 1225716.8 307283.5 340528.9 1386589.5 1227643.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1297246.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1662571.7 1586530.6 421516.7 632756 1457215.6 1291695.8 0 0 0 0 310885.9 405202.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1393093.3 1382407.3 0 0 0 0 0 0 0 0 373317.5 0 0 0 0 0 0 0 0 0 0 0 0 1823483.3 1780997.3 622503.6 408660.1 1193771 1277220.4 0 127351.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522692.3 1505575.1 0 0 0 0 0 1685612.1 0 0 0 0 0 0 0 0 0 0 0 0 0 1339334.9 1331708.3 356773.7 0 645.2658_78.8 C09102 Gniditrin M-H Unique NA 645.2658 78.8 3 645.2958_170.8 29747.7 0 0 0 0 37391.4 128248.5 46607.2 0 40260.4 42522.5 0 0 17008.3 29746.2 14497.6 0 26787.7 0 31692.1 27800.2 32450.9 54865.5 0 15932.1 0 0 19724.8 0 35396.4 0 40436.7 0 0 0 17339.4 0 73160.6 0 33722.9 0 30741 0 26012.8 31508.2 30338.9 39856.5 0 0 0 0 0 13836.2 0 63615.5 39094.2 21017.2 0 34907.9 0 0 25880.9 54141.4 40024.2 18031 0 40525.9 0 100910 14612.3 0 29144.9 0 76213.5 0 0 0 0 0 26311.4 25369.9 39669.1 17465.6 12756.1 0 37686.6 0 25287 23464 22550.2 67775.9 0 51711.1 23283.7 22914.1 0 0 0 0 0 0 9479.3 0 12445.9 42703.5 0 62259.4 43564.6 0 24277 33815.4 0 85884.4 0 45501.9 0 37631.3 68781.3 54395.9 19423.8 0 71449.2 19318.1 0 39576.6 59318.7 0 24559.1 9755.2 18458.2 11704.7 25670.7 31644 86037.3 0 0 10424.6 35581.5 0 0 25589.1 15520 38271.7 0 49326.5 31908.4 0 0 0 0 0 0 53967.7 83295.4 33841.6 30971 0 35429.9 12411.6 23507 0 0 12905.8 29901.8 31129.2 0 0 14671.1 42270.3 0 14689.8 39168.4 0 0 0 37319.9 28546.7 41723.1 42484.4 0 0 37886 0 94460 28409.2 0 29228.3 26989.9 35541 0 17096.1 0 90895.4 31316.9 0 9590.7 0 0 0 0 0 0 0 0 60991.6 25067.6 0 3101.5 0 35093.1 0 0 23373.6 0 0 12016.3 0 65608.7 49820.3 36593.3 48432.9 25028.6 0 0 55193.2 35191.5 0 42214.8 32693.4 34228.4 31908.5 48131.7 80819 16347.2 0 41491.6 30265.7 46593 11494.4 24903 3937.3 51220.4 28119.8 0 0 0 0 645.2958_170.8 C10683 Galipine 2M-H Unique NA 645.2958 170.8 4 645.3054_173 227272.8 165127.7 249768.6 262194.2 299036.4 244971.8 116706.7 339984 187928.4 253958.4 205327.4 304415 434897.6 157704.1 161539.5 99133.9 188918.9 401908.3 451174.3 219463.3 96254.9 234022.7 105575.2 201721.5 171973.3 391562.4 274921.5 322682.9 123405.7 188771.6 204480.5 372082.6 179488.9 78226.2 352786.6 179658.7 230336.7 158677.1 155644.2 481043.6 113513.5 253324.6 165366.6 218190.5 254244.9 283787.8 113615.8 145364 239920.7 248895.1 212228.3 178870 267734.5 265429 485412.2 331769.1 256675.2 265010.8 165613.3 151022.7 272373.6 292898.4 288736.2 481466 284609.9 215342.4 245100.3 149995.1 191716.9 139110.3 274001 148801 80717.7 43279.9 267106.7 286098.8 103876.3 68415.5 233931.1 239389.3 298114.6 212561.2 251818.5 155778.8 256381.3 227593.5 243403.7 220968.3 192290.4 87998.6 317821.5 304725.4 158802.8 39444 157851.1 255713.9 441533.1 261623 253123.6 193276.4 168972.5 226003.9 214912.1 203370 197215.6 168553.8 358688.9 347820 142268.8 404069.3 131464.4 499152.2 214220.9 128431.3 177715.7 177079.8 201110.2 294633.4 252872.7 298536.8 448503.9 338636.5 151095.3 227770.1 266342.6 266660.7 144420.9 176585.4 147089.4 260053.8 59356.3 222459.3 192440.6 438995.3 45556.5 177480 187805.5 0 254458.9 151029.3 293637.5 173990.5 355661.3 121127.4 364957.3 274215.5 258301.9 254852.1 161716.4 198699.2 260836.4 293222.1 426539.3 188659.1 258786.5 211348.7 173170 222749 230769.3 208460.4 144465.5 208252.6 145691.9 96579.6 294862.2 344142.6 96495.8 224321.5 149332.1 175558.6 106968.5 205788.8 163586.1 260771.4 235134.3 225276.6 172750.5 216958.8 201496 123429.2 169236 200677.5 180862.3 239625.3 296225.7 186486.6 546357.4 172160.1 173580.4 229791.4 187525.8 155731.4 523671.2 334853.6 440404.3 118616.9 337831 328535.3 195393.2 187833 245408.5 455704.9 179778.7 222843.7 214945.8 197518.7 209492.6 140304.2 393336.7 127354.5 76882.7 71140.9 201867.4 166605.1 231850.1 150700.1 477320.1 243064.2 158617.6 215959.5 212379.1 211368.2 236879.6 381158.2 254317.3 385564 178677.9 223371.4 143181.7 134386.6 221820.6 197487.8 278516.1 158760.9 0 201369.6 260756.1 560626.2 164351.9 177831 158239.1 250363 164131.7 237757.6 298455.8 268175.2 241619.8 645.3054_173 - - - - - 645.3054 173 4 646.1245_188 0 0 0 0 0 0 0 0 0 0 688692.6 0 0 65762.3 83944.2 0 0 106213.6 0 47892.8 44755.3 0 65103.9 0 31841.6 0 0 578798.6 27952.4 0 0 23769.5 895801.1 72555.7 46923.2 25725.4 0 27599.5 56764.9 0 36913 34401.7 41812.6 28795.5 233408 33423.4 0 56093 0 0 0 0 0 0 153230.2 104114.3 59807.5 46211.1 146531.4 95351.4 222017.6 56034.2 76185.4 104103 123020.5 154566.6 133977.9 194131.8 123461.3 276739.7 55357.6 43365.3 74298.5 193542.9 0 0 170391.2 125865.8 144063.1 175933.6 40775.6 120110.5 132169.8 92070 39301.3 148115.4 50087.1 106277.8 158772.2 0 72764.2 0 0 164937.8 117660 83399.9 0 0 0 0 0 0 0 44023.2 48489.6 0 43387.7 821459.1 53824.7 44608 51541.4 41990.1 51387.4 34159.7 43833.9 64554.9 292501.7 39776.8 0 53066.2 23931.8 39627.1 78592.4 0 38024 715213 74038 90129.1 51375.1 31110.2 37016.1 73206 21537.3 38990.1 38374.3 32682.4 34020.1 0 100733 54967 14465.5 148633.8 0 845238.4 0 56743.5 0 0 0 0 0 0 0 238951.8 32232.6 10045.4 0 0 0 142638.8 4267.5 30090.1 390872.8 95259.3 0 22093.6 207808.8 0 0 239278.1 788.9 210452.5 90607.6 0 0 0 0 234088.1 0 4533.9 733488.5 0 381670.9 0 0 0 38713.5 0 35843.7 42984.5 0 325800.1 0 0 276624.1 215382.5 0 0 0 0 0 0 78911.3 24118.4 19251.3 493354.5 5006.9 35655.4 15941.7 49143.3 208598.4 0 0 32132.9 104517.5 95027.3 0 73194.5 22684.6 10514.5 1125175.2 16458 0 0 63089 10067.3 0 345897.5 0 0 66993.6 0 23797 34499.8 0 92497.7 27144.9 30222.6 327949.1 80115.3 84283.3 25012.3 451993.3 0 0 0 0 646.1245_188 C08639;C16306;C16315;C20469 Cyanin;Cyanidin 35-di-O-glucoside;Cyanidin 35-O-diglucoside;Cyanidin 35-di-O-beta-D-glucoside;Cyanidin 3-O-sophoroside;Tulipanin;Delphinidin 3-O-rutinoside;Cyanidin 37-di-O-beta-D-glucoside M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O;NA 646.1245 188 4;4;4;4 646.2898_201.8 0 0 150323.2 77077.1 0 0 0 0 91116 0 0 0 113852.5 0 0 144802.7 0 147977.3 0 117953.7 0 0 0 0 0 129287 0 0 0 0 270951 0 0 38728.8 0 64546 196407.9 41725.5 0 0 0 0 0 0 0 0 279860.2 0 0 0 0 69894.9 0 0 0 0 0 0 66911.7 126772.9 0 0 0 0 0 171520.9 0 137401.7 80768.4 108685.5 0 0 0 0 0 81024.4 142477.4 0 87834.3 277447.1 0 0 365231.4 0 0 0 0 96221.2 0 165653.1 0 0 0 0 0 0 0 0 87047.7 0 0 84382.9 332119 188430.5 0 0 91100.2 0 0 131145.9 0 0 0 0 0 168828.2 218972.3 0 0 0 95748.7 83438.4 0 0 89087 0 339927.9 0 0 97961.3 0 0 106894.7 0 0 72881.9 85601.8 0 0 0 81750.1 133428.2 76107.3 0 123950.8 0 0 168365.1 115848.7 146143 197195.7 0 0 87272.5 0 0 0 202917.3 81313 267996.6 0 87588.8 0 0 117350.8 0 50013.9 0 0 0 86840.8 0 0 224978.1 220328.9 0 185744.7 46882.8 147897.4 0 0 170643.7 0 49235.3 0 149787.9 0 0 118098.1 56403.4 53553.3 150175.6 0 0 0 329188.9 170911.2 0 58391.5 0 73098.8 188003.7 79114.5 84192 58427.5 110361.7 132046.8 233084.5 153875.1 54897.7 0 0 0 175766.5 181784.4 133635.6 401224.4 127827.6 129118.8 89619.1 92326.1 97053.9 153142.5 83940.3 134093 91919.6 86887.7 97418.4 318036.9 0 0 0 138204.2 137532.4 0 82414.7 0 0 0 124705.3 0 343421.6 151924.9 77657.5 99357.2 0 104526.7 646.2898_201.8 C08663 Beiwutine M-H Unique NA 646.2898 201.8 3 646.2976_193.8 252884.2 0 141827.2 136388.4 0 133145.2 0 333036.8 200682.9 0 0 414727.8 55231.4 0 301980.6 99090.2 0 0 245600.8 42464.6 0 237307.1 358202.2 296262.4 420593 108837.8 0 203970.1 314579.1 0 198258.1 441945.6 269263.2 0 269193.2 240186.4 0 254839.1 198472.6 66962.2 0 0 0 0 76470.9 227997.7 102420.2 0 0 56510.8 282864.9 48073.4 0 0 0 44226.5 234094.1 286046.1 0 68376 439501.4 172425.8 0 0 320880.8 52021.4 364653.7 0 111723.5 0 85637.5 264079.7 0 0 0 401751.4 275845.5 0 145578.3 0 151107.4 0 0 0 0 455877.9 210868.1 137539.6 0 0 0 356720.5 0 0 0 231842.5 0 0 85356.2 0 300529.1 102913 139403.5 0 0 0 52641.7 236863.4 0 287356.3 207887.4 623285.9 0 0 0 0 0 97436.3 0 219555.7 74763.3 344964.9 321414.4 0 0 0 334672 0 0 0 0 190999.3 106825.5 360893.2 0 88472.6 0 0 215723.9 0 309188.1 0 97506.4 0 89676.7 196161.7 0 0 0 204233.5 83412.6 0 0 0 0 238201.3 36730.1 36429.1 0 311738.3 0 0 0 0 357310 0 0 0 0 0 0 0 0 361343.9 0 0 335658.2 138706 0 0 0 0 0 274694.5 0 0 0 0 0 0 117460.6 0 114045.5 0 0 0 403800.4 0 0 0 0 0 0 0 351674.6 38116.8 0 0 297015.1 0 0 264030.9 0 85808.5 0 0 0 0 0 0 246824.4 179041.8 0 90042.8 130113.4 264012.9 0 0 0 0 0 0 0 0 0 0 0 322910.7 0 0 0 0 0 0 0 0 0 646.2976_193.8 - - - - - 646.2976 193.8 4 646.3082_173.8 217819.4 0 234905.3 228595.9 403443.1 272674.7 155331.2 416377.4 239636.5 292543 0 249930.4 339904.4 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4758819.4 1784972.9 1734631.3 1452503.6 1273368 1674595.8 965714.4 1326748.6 1341074.2 1724017.9 2368108.2 1539404.4 1558841.1 1608306.3 2033682.2 2620568.8 1319761.4 1414018.8 1380067.1 604397.1 731093.6 1721310.7 2293547.6 1536930.8 1550104 1644190 1967555.5 2166644.6 2110017 1813435.7 1727584.1 1653019.8 2968886.6 1314151.8 1369137.4 1430372 1986790 1125151.9 2231260.8 1824757.1 2092137.6 1987697.2 1181017.7 834565.4 1930256.5 659699.2 822739.6 271860.7 1941919.4 2512003.6 1998459.8 2834753.2 2373668 2083378.3 1731191.2 1517514.8 1997128.3 2022006.5 1595336.8 1430350 2218089.3 2656216.1 1793004.7 2021583.2 1554800.3 1759357.9 2631149.8 1696288.6 257531.1 2440465.7 1489226.2 1162623.7 1793591.2 1588823 1703919 1841074 2274108.8 1261003.4 1481544 1841939.1 1022657.3 1814741.6 0 2893833 1431995.2 2363781 1862844.8 1383386.6 1777473.5 1323765.7 1243816.7 1199052.2 2232534.5 0 186782.2 525468.5 1082705.2 1440012.6 2904453.7 604335.9 1918413.5 2271079.7 1925377.4 2083935.6 2082298.1 1830417.1 3146666.5 2154766.5 1751732.3 1838785.7 787420.1 3080582.9 1953494.2 1623496.8 1744379.3 1583050.2 1842029.4 2000376.8 418964.6 662135.7 1984537 1498532.8 1387592.4 1706344.4 1417762 1209974.9 3579850.7 1797180.8 1528871.8 1647681.1 1515637.8 1474340 1257932.3 2217765.6 1907354.8 1771717.9 1945819.7 1790440.7 1611872.1 1537861.6 1610214.3 1405390.1 2039895.4 1071934.4 0 707660.2 492801.4 1797150.9 2222030.8 2457271.4 1449790.1 1138135 1571054.4 1609540.5 2030058.8 1560958.3 1325569.3 2316872.3 1951499.6 1718468.7 1373899.4 1661903.1 1969819.6 1841161.5 1692660.3 1658992.8 1300799.3 339183.4 1166479.5 1340758.9 1434003.9 1147116.2 1783079.7 1762427.4 1735661.5 2175231 1552144.8 1967420.7 1872745.5 65540.9 2791451.5 2765475 1955296.4 2371406.4 2348416.3 2252004.1 2534189.4 2583357.2 512558.9 550178.9 0 2620003.4 646.8568_25.4 - - - - - 646.8568 25.4 4 647.1166_187.8 0 0 0 0 45157.1 197144.3 9191.8 0 0 0 326039.7 0 659924.5 30096.1 10767.9 213257 642614.5 0 0 10850.6 1347971.5 12954.3 60208.9 0 13926.1 0 0 16667.2 18637.5 0 22874.5 11969 45594.3 13078.8 70498.1 88000.6 422591.8 28190.6 15466 75851.1 20272.4 43837.9 40727.1 45722.6 11146.9 35001.3 45324.6 101702.1 0 0 0 0 0 0 0 122860.6 0 0 310987 0 507860.7 183811.6 0 0 157334.5 97912.3 95255.8 0 265413.2 88742.9 95152.9 0 22595.1 503850.8 0 0 487622.4 275145.4 85906.4 477340.4 0 189908.3 214463.3 136474.3 29322.2 0 0 109856.8 31470.6 0 0 455390.7 0 308137.6 81426.4 62386.6 0 0 0 0 0 0 0 37875.3 32015.6 58061.9 110302.3 28333.2 81476.8 92961.4 119663.7 54078.7 70620.3 82039.5 56326.9 229050.4 279688.4 72815.7 67707.5 109908.5 25117.6 86851.3 40721 0 59263.6 41576.8 353668.6 243568.7 47396.2 21626.8 32452.5 0 27479.5 71151.2 58228.4 151253.3 112727.5 0 179553.1 39907.1 46124.7 41755 94887.6 1610045.9 64736.7 83273.2 0 0 0 0 0 0 22513.2 187479.5 44865.3 172995.3 30069.4 49496.4 29706.4 55105.1 63952 421920.6 97723.6 68538.9 36099.5 54290 33620.9 24623.5 1415068.7 27545.9 47541.5 26599.7 52395.6 0 0 0 56103.1 33993.8 27693.7 40201.2 0 132208.4 22192.3 129635.6 0 0 72643 0 40830.2 33387.7 60576.4 150167.6 0 0 36324.8 822104 0 0 0 0 0 0 0 121898 99557.8 23523.1 17126.5 47846.9 30604.6 13027.8 103436.2 203984.6 35490.2 81383.3 30196.6 134190.2 0 63740.2 96526.5 80142.5 1359520.4 48820.4 0 0 131073.7 82006.5 0 0 48828.8 47950.9 70810.5 0 172942.7 131904 0 178725.8 51785.4 143770.6 0 0 279609.5 63121.6 14807.9 0 0 0 0 647.1166_187.8 C00127;C00961;C12037;C12667 Glutathione disulfide;GSSG;Oxiglutatione;Oxidized glutathione;Sterigmatocystin;Pyochelin;Quercetin 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Baimaside;Quercetin 3-beta-D-sophoroside;Quercetin 3-O-sophoroside;QUOSP M+Cl;2M-H;2M-H;M+Na-2H Multiple InChIKey=YPZRWBKMTBYPTK-UHFFFAOYSA-N;InChIKey=UTSVPXMQSFGQTM-UHFFFAOYNA-N;NA;NA 647.1166 187.8 4;4;4;4 647.2346_59.6 0 0 0 0 36284.7 0 0 0 0 159540.9 107264.2 0 490759 0 78449.5 0 0 118945.2 71542.5 0 0 0 0 0 0 0 0 137020 0 68782.6 0 0 187230.5 695804.8 526020.8 60518.1 44116.9 29953.7 0 98207 0 38843.4 301035.3 0 24805.9 0 0 0 0 553010.4 3189.5 48243.4 0 0 0 0 0 143321.2 197373.7 0 0 0 0 0 0 171481.6 284229.6 104860.7 0 0 137457.4 176841.5 0 165929.1 0 18947.1 0 20714 691459.3 351023.1 145347.4 0 96594.2 0 63683.2 168194.3 0 0 0 54929.6 239515.2 45520.3 202740.7 75683.2 0 0 206101 0 0 56603.6 0 363057.2 0 0 0 0 191739.1 0 0 0 380562.1 0 182283.1 0 92619.8 5907.1 446901.3 341954.7 0 81939.3 226112.6 446288.3 0 0 0 167005.4 226912.9 74621.1 0 0 0 592991.5 110827.5 0 0 501933.5 80633.9 372921.9 0 0 0 61609 178535.8 92713.8 2346.1 0 5497.8 103549.4 60789.7 54638.1 58545.9 110201.2 68428.3 192239.9 104617.9 0 0 52815.2 147431.1 0 79812.1 0 60679.7 72724.5 220441.5 347761.7 0 0 145053 48213.6 0 0 73963.5 45763.8 56758.3 440227 45607.4 0 43697 30188.7 63003.2 117093.2 0 173423.8 51809.8 0 91414.9 0 59345.5 0 0 0 1764415.4 0 48730.5 43724.4 118436.6 109143.7 60245.6 25935.4 0 4218.8 0 0 0 137946.7 0 0 34782.8 102808.8 0 0 18436.1 24923.8 0 478883.7 162416.3 63511.5 0 0 364577.7 335517.2 0 717710.1 0 0 368696.9 0 0 52745.8 54764.1 301809.7 23725.6 0 0 0 0 348672.8 143235.4 0 0 84675.6 0 0 0 252877.1 0 647.2346_59.6 - - - - - 647.2346 59.6 4 647.3162_178.6 67405.6 100120.1 156700.6 413177.4 72332.3 77361.5 0 86921.9 75863.5 81167.6 0 69770.4 63618.8 104539.4 59773.2 57579.8 81844.3 81236.1 87573.7 61260.7 79077.8 83364.3 47278.2 66745.9 95667.3 93516.1 116089.1 93161.4 0 173356.4 66047.9 167990.9 112382.5 0 89471.1 0 100325.3 71498.7 76546.6 107003.5 49497.6 49216.7 87763.1 76590.5 64327.7 101123.6 0 55194.3 68193.3 101490.9 0 43028.8 88528 103955.4 119152.8 100791.9 81632 45591.9 0 61867.4 0 0 101940.3 296638.7 0 73921.7 108226.7 74666.8 23275.9 0 0 0 0 0 106667.5 0 12530 0 117988.7 92656.9 50893.3 138706.5 51352 108369 50073.6 134310.9 0 0 113285.7 34378.4 43958.4 91854.3 0 0 49599.1 0 133911.3 190308.7 0 152687.9 140428.6 131328.7 97638.8 109956.5 0 41804.5 0 171309.9 0 76187 0 261318.6 0 0 0 0 0 96055.8 100830.5 57697.7 138347.8 88147.9 63690.3 181915.3 70190.9 0 0 0 0 104500.7 23200.4 45579.7 0 102224 0 0 38704.9 0 0 0 87148 36748.6 70987.7 27161 161005.6 60032.6 0 0 70670.4 0 252973.9 0 65522.3 0 0 102217.2 0 0 54321.9 0 55889.8 85041 57359.1 0 67758.1 102404.5 0 78090.8 61825.4 0 0 0 0 188027.2 84291.1 0 0 0 45910.9 0 0 0 60818.2 110524.7 80491.8 0 193207.8 0 40200.6 64247.3 85357.8 47728.2 142927.7 0 144712.1 37359.9 0 0 0 0 0 139730.7 0 0 63422.1 0 0 0 175922.7 20017.1 0 0 0 0 99349.1 0 134878.9 44995.4 0 0 0 67739.9 117193 139877.6 0 166025.2 0 0 37489.2 0 0 0 0 61518.3 0 0 22630.7 164955.8 40267.3 0 71959.6 74240 127686.2 79657 0 0 0 647.3162_178.6 C07572 Citalopram 2M-H Unique InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N 647.3162 178.6 4 647.3209_178.6 387811.3 316372.4 477884.4 506334.9 370004.9 285200.3 255129.8 542994.1 249593.1 295273.2 402696.4 184166.8 320722.7 240138.6 267920.9 73043.6 268752 463678.5 618539.2 288932.7 36169.8 252197.3 136566.5 271820.8 213212.3 458053.2 427330.5 477633.4 243434.8 294436.2 238215.1 661528.3 212075.5 0 572337.9 177923.2 371051.4 159555.7 264484.1 600957.7 171271.5 254277.5 238809 303518.6 355852.9 398080.5 0 247669.6 431975.9 427353.1 482546.6 301053.7 398972 408872.4 534127.1 404673.6 309870.9 308153.6 226103.1 196818.4 878599 541877.8 383399.3 544960.2 372450.3 349084.1 303212.4 230729.2 245292.9 223785.8 0 181750.7 136274.8 0 421683.4 583702.8 152954.3 178817.7 286891.6 333737.7 649936.2 290948.1 188567.4 245664.6 287568.7 319290.6 323857.4 0 242132.7 95389.5 176921.5 378329.1 244682.5 0 256836.3 325915.9 362826.6 383462.5 384258.7 338426.1 357099.3 413061.2 412701.8 178682.8 278276.2 169889.4 352413.9 430705.2 281298.8 400046.4 284714.6 708650.1 321405.9 193643.4 0 178526 244859.7 357465.7 343322.8 243522.5 373530.4 418553.2 255248 491589.3 145651.7 448279.2 308855.7 313596.1 289159 307680.1 93358 153352.2 315607.1 752068.2 0 0 265391.2 0 288622.3 265666 353355.2 106728.1 434554.7 103541.2 510666.2 422525.3 487616.1 512219.4 313424.2 383257.7 540990.9 0 329314.4 227430.1 196749.3 334568.1 148294.8 359345 188108.9 243702 154715.5 287555.4 256081.3 226277.8 322794 509412.4 138213.2 293985.8 171177.1 200945.7 265123.5 0 178116 468479.3 413687.1 488240.1 348255.8 278802.6 251859 151153 0 371107.1 345297.9 435504.4 343022.8 339888.1 719252.3 0 149817.3 344928.4 308451.7 277174.4 640113.3 396269.9 587092.9 109568.7 0 555803.8 418279.6 447940 525341.1 454493.7 0 532162.9 234683.4 270613.5 205850 145024.5 490128.1 149137.8 120658.6 137758.1 199470.6 388704.6 375468.3 197873.6 496477.1 425448.8 0 262952 312866 166728.4 372877.5 453851.5 434254.4 687653.2 294242.6 373654.3 216556.6 168966.9 442578.1 221690.6 222345.9 254053.9 0 189348.7 96452.9 449744 288184.3 198403.9 236740.5 331901.3 323536.3 479833 452370.1 450883.4 479660.1 647.3209_178.6 C07572 Citalopram 2M-H Unique InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N 647.3209 178.6 4 647.3306_199.4 294590 217422 0 86968.9 265720.1 71569 274623.9 361978.3 199956 329551.6 597966.7 164632.5 311809.8 144546.2 292733.2 161851 112126.1 226591.4 481244.3 215545.6 113128.9 810760 141649.4 230827.6 535126 0 269544.6 187210.5 873432.5 204284.6 236229 0 387769.9 449546.1 318535.1 0 253000.9 356572.3 364791.8 229612.9 283493.3 268010.6 290951.5 240871.6 221772.2 111660.4 151918.3 537338.3 87753.4 0 0 226711.8 57515.9 0 324566 38542.7 529763.6 181013.8 178077.4 433050.9 201630.4 0 181099.6 415056.9 191060.4 495875 262117.9 181709.5 117045.2 0 624543.3 312333.3 173228.8 0 140064.5 368243.4 619974 247304.5 213109.7 30313.6 121358 229371.4 217197 200185.1 160664.6 326391.4 650527.7 524246.6 212094.5 249013.5 523532.3 338553.2 386918 274064.3 128992.5 522395.7 387701.4 83951.9 681289.3 126663.2 381285.4 208074.2 0 316881.1 694053.4 355986.6 464799.9 159939.3 384957.9 214812.1 79827.9 368173.1 312851.8 388693.4 356631.1 463218.4 324595.7 329035.8 208360.4 570312.6 125604.9 115055.7 626886.4 139736.4 241044.7 619512.4 389638.5 304157.2 139548 110083.8 214911.5 108211.6 289665.7 282281.3 33310.7 191804.8 215394.9 0 206455.7 295424.9 294850.9 562279.7 331797.4 375497 281337.4 176629.6 607822.6 56777.7 110921.5 804969.9 0 189835.1 71279.4 197658.8 346099.2 196681.2 386276.2 113710 233293.7 270763.3 564891.9 363437.5 307543.7 294789.1 225807.9 166416.1 299170.2 299627.2 565397.2 182563.8 204504.1 450084.6 565882.3 327124.9 200400.6 152075.5 219988.9 234551.8 30291.8 372700 744822.7 108853.8 213602.7 212596.7 240593.5 81780.5 493521.5 0 266982.5 273442 219529 139816 199079 56209.3 313350.7 302013 0 288953 547638.8 309768.5 128846.4 139592.2 433868.4 152004.1 377956 497890.6 153212.8 154579.8 401359.5 175580.7 351757 205900.7 281469.1 540444.6 79374 187578.6 354973 309842.3 214553.4 582266.8 240751.3 313201.9 61533.5 60910.8 128593.6 345804.1 358398 325930.6 77141.3 265230.3 215399.9 289880.7 177896.6 168152.8 0 326815.5 428633.8 337637.7 65195.4 138835.9 443473.8 385987 586000.6 164556.5 161410.4 884444 667174 647.3306_199.4 C09127 Mancinellin M+Cl Unique NA 647.3306 199.4 4 647.3383_204.2 621916.8 249170.3 543465.4 303194.2 260328.5 443572.8 417027.3 347673.7 472825.3 381199.8 488534.1 382763.2 373063.7 480438.3 365822.6 297042.8 300027.6 522402.8 638388.1 371949.4 305014.3 546129.1 492040.9 371678.8 484675.5 502763.4 354565 539395.2 693459.5 399777.7 322871.5 460132.4 432594.5 294649.8 505306.7 443555.6 399080.4 460667 567763.3 363179 581661.1 446814.8 325392.2 336078.3 425477.7 513319.5 380406.6 466466.6 327091.4 356474.3 292395.8 282815.9 321475.2 501185.9 552206.7 445808.2 474653.4 511250.2 302040.7 386756.3 567534.8 507997.1 725072.3 500561 533949.7 380842.1 435222.6 300025.5 303194.1 297713.1 497306.2 381862.1 433212.2 453058.5 350641 323864.4 346246.8 518658.4 416607.7 391386 563761.8 402105.6 390794.2 284053.1 527310.6 491143.1 481208.7 402163.9 707712.3 244890.6 504766.6 561639.6 430552.7 440761.9 287556.7 454950.3 294007.3 421468.5 319297.8 277949.3 298216.6 318401.9 298180.3 326849.6 413500.7 400695 479520 365584.8 416882.1 404811.4 346162.4 669314.5 383887.4 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5118564.9 6015503.1 4033346.1 6270985.1 6134253.3 4362783.5 4282842.4 3040046.8 5901994.1 3904052.4 3457997.1 1810720.2 1952092.4 8133483.3 0 2582723.5 2312505.2 5757970.4 7431760.9 6886024.8 5034812.7 5798885.9 5027431.8 6569212.6 6488387.8 5000115.6 4968509.4 4835846.9 4597306.9 5534771.8 7136510.3 7629589.2 7354021.5 5389876.6 5466756.3 5825403.4 4905604.8 1850561.8 1952512.1 5579619.2 6989845.9 5353762 4339837.8 5584477.9 6084321.1 7265331.5 4971188.6 5405058.8 3644694.4 7061238.5 5271323.4 6252838.6 4013068.2 4330005.3 5591662.4 3701160.5 7926723.9 4781747.9 5380392.7 5483939.1 2753109.8 2479685.7 1475660 0 1253951.8 1359058.2 5434371.4 4249823.3 5137964.9 5845966.3 5076178.2 4447048.2 4835401.9 7877041.5 4927319.7 6407766 6392466.3 7154189.1 6383010 6972513.4 5877784.3 7184913.8 6134739.3 4528499.5 6864587.9 5739835.2 1688431.6 6352358.3 6407669.8 5211411.2 4703044.6 5684923.1 5277779.6 4699000.4 4835937.5 4692040.1 5879771.5 6744276.2 5487279.2 3200548.5 0 5660748.4 5274028.7 5607450.3 6425158.6 4245395.2 4802880.2 4601862.7 6697252.5 1217502.4 2840747.4 0 0 2719395.1 1834444 4740733.2 7715998.6 7719764.4 5705743.4 6129166 3557489.1 3192978.7 5358618.7 5567794.2 5811503.4 4807245 6143689.4 7703104.5 5659258 5355659.9 4799895.8 5748645.3 7338995.5 5362788.6 5995976.5 5892961.4 2619227.9 1496278.3 5454046.4 7412034.4 5833998.9 5566715.6 6110450 7065500.5 6154130.5 6214261.4 6497988.5 6097420.1 4766791.2 5522288.2 3126185.1 5044772.3 5213574.1 4301918.8 4201575.4 2876206.7 4736784.6 6307516.6 4267139.6 2298404.7 2494050.3 0 0 2369279.1 2168684.4 6443858.2 6475649.8 5243332.2 5971702.2 5696003.1 8035793.5 6487982.4 6298579.5 7382204.7 6162767.4 5399282.2 5495052.8 4165540.4 5268778.9 5103185.5 7107426.6 5275015.5 5361700.8 3730253.7 5471254.4 1668655.5 1959693.3 5903637 5700686.6 5881490.5 7257199 4610822.5 4713168.8 5905190.4 1745305.6 5286697 4253744.5 0 6459592.3 6205718.3 4617451.5 7806230.2 4930271.4 5458597.1 4750536.8 4658769.5 2525588.2 2919625.7 0 5259252.5 648.6364_22.6 - - - - - 648.6364 22.6 4 648.7174_25.1 0 486634.1 486663.3 715881 0 0 0 0 0 1757271.8 0 0 0 0 0 0 3292592.9 0 3757839.6 0 0 0 0 0 764517.8 559080.5 612859.1 199376.5 0 0 0 0 230690.3 0 0 0 0 0 0 0 0 0 0 0 898647.6 0 0 0 538157.1 523188.7 2922531 3603313.3 550999 551674.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1618607.2 0 0 515695.8 514952.8 0 0 0 0 0 2084983.1 0 0 0 0 0 0 0 0 0 0 447244.5 0 0 295278.3 2098581.9 725774.8 741457.5 511440.4 388547.9 635774 537873.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779596.1 0 0 0 2473259.6 0 0 0 1594009.4 0 0 2080824.3 0 0 0 0 0 1656508.9 0 0 0 0 0 312469.8 428572 0 672822.8 657061.8 1082918.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3221565.3 0 0 0 0 2231707.1 697267.1 1057646.9 0 0 0 0 0 0 0 0 0 2951329.7 0 0 0 0 0 0 0 0 0 0 0 540098.5 336529.2 753856.5 695936.6 763138.8 715324.9 0 0 0 0 0 0 0 0 0 0 438838.5 0 0 0 0 0 0 0 0 0 752578.1 649728.9 0 0 0 0 0 0 2038853.4 0 0 0 0 0 0 5201756.4 0 0 0 0 0 805674.7 756626 831686.6 0 648.7174_25.1 - - - - - 648.7174 25.1 4 648.8572_25.6 0 0 2003482.4 90685.1 2768515.6 739016.5 854285.9 1519482 1017033.5 796723.9 1545512.2 1407073.8 1453329.7 4854806.3 2209193.6 1113806.3 2574206.1 2261950.9 2009126.6 900052.7 2570262.4 3355999.8 1738883.1 630162.9 3615969.8 1379878.9 2752738 2021793 292230.4 816.1 1692122.8 1759973.3 1264047.6 626004.8 377347 438305.6 4030456.7 832174.8 672239.7 1155898.9 854834.6 2034333.3 4635509.6 2542766.1 4562133.4 1914089.7 1416899.4 3207908.3 0 0 0 0 0 0 935477 2422894.2 1014853.9 289082.8 369747 1700017 3980056.1 3270144.4 4913742.7 3949670.3 363158.6 1604792.8 1967150.1 931926.3 797403 1234312.5 1883733 1999023.2 4353793.6 643266.6 0 0 4011394.2 2029854.7 2301228.4 2316466.1 448699.6 1189927.2 1330148.4 1797338.1 448616.6 1456972.6 12952.6 1340917.3 2909352 0 2610618.1 3013339.8 1398422.5 1497789.9 3019053 805437.2 258829.9 0 1632160.6 0 0 0 1497156.1 2643354.4 2458404 1908714.2 2261795.8 1280472.3 806431.2 1979482.4 3451344.7 1244688.5 1180287.3 100682.8 166150.2 1126761.1 594512.3 1944252 462985.2 230925.3 970370.4 574835 1960662.2 583654.6 182072.3 142424.5 2253292.8 3434533.6 2095667.7 3999937.6 570562.3 3169448.3 1991749.7 294295.8 1334618.6 2032146.2 1558997 0 3635232.7 4352755.5 4108249.5 4556240.4 2069599.5 1161116 1040606 1912688.1 0 0 0 0 1919138.4 1397631.5 2299494.4 2363706.5 0 2364649.9 1011438.3 766242.7 1129076.7 1857189.8 1143228.5 818373.3 647767.4 405018.5 4232711.6 314784.3 1224335.1 1036587.8 2397694.2 602464 345812.6 2656479.5 1358177.3 0 2321409 7088861.4 940885.3 1428038.7 461149.4 2279524.9 3013617.4 605302.9 2723326.5 2988842.9 1585636.9 1193227.5 1368200.8 3949899.2 2264186.1 595301.4 2502899.7 1005602.2 2626436.7 1088775.1 695923.1 1887788.1 0 0 0 0 0 0 2226055.3 539622.3 2393595.1 1453340.7 3274896.3 855833.4 820038.3 905277 1315159.4 1251856.9 637463.4 697768.8 837610.2 978836.2 1513588.1 2097304.8 810877.8 1812529.6 3303975.2 2908554.3 0 0 1680719.7 849207.6 3336605 660679.3 2650591.2 2177588.1 905733.4 907987.3 2132893.1 744151.1 0 988966.3 1147644.1 1818064.9 2117904.3 547740.6 7267441.9 1658679.6 2765953.4 1962078.2 4450116.4 0 654672.9 648.8572_25.6 - - - - - 648.8572 25.6 4 649.12_38.3 0 12960468.1 19655902.4 19671531.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18194487.9 24021927.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20349882.4 14537755.3 14887994.4 16763747.7 18619912.1 25179150.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23100828.8 27965904.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15893221.7 20796413.1 16696110.5 16231972.9 22705466 21163747.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17421539.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23574142.1 26421731.7 21075193.4 18136591.2 21650296.7 10450946.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9765950.1 24525897 13023458.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19117223 18347933.9 20129234.4 18758623.7 22451144.8 22039708.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23756536.3 23911333.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13146165.4 13760543.3 12102542.2 0 649.12_38.3 C00128 CMP-N-acetylneuraminate;CMP-N-acetyl-beta-neuraminate M+Cl Unique InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N 649.12 38.3 4 649.2282_96.6 0 0 0 0 51049.3 0 87127.1 0 20582.7 57868.2 79459.7 21526.5 314732 43859.6 65890.4 70444.9 37016.9 94081.7 185180.2 129254.9 90997.9 59822.7 0 13779.6 0 0 32210.5 22795.6 12836.4 0 26497 64984.4 47474.6 207106.9 69658.7 30118.6 54261 41573.2 0 574909.8 53510.9 61393.2 85509.6 74174.4 49401.2 79159.1 88836.4 0 0 2388.9 0 0 0 0 106432 104862.2 146313.7 0 40587.4 0 0 51169.6 169071.5 0 83876.4 54370.1 55089.3 9398.8 101204.8 87995.2 43772.4 0 0 0 0 0 40066.3 103468.3 208278.9 143568.6 46754.3 74471 94178.1 0 32639.4 0 105752.4 0 0 0 0 162306.4 0 0 0 80687.3 27448.6 0 75663.8 0 0 0 0 127005 24411.3 19862.4 67090.8 63496.2 39569.5 35272.9 90649.1 15789.9 123071.8 16122.9 55097.5 140063.9 81767.8 24571.7 73671.5 3008.5 441599.9 33091.4 87421.1 0 30080.9 70974.7 59232.1 0 7890.7 44008 0 65757.5 100666.8 64087.8 52234.3 127175.3 146190.4 0 565615 83853.3 53053.3 69259.2 109311.1 0 62210.4 64332.3 0 0 0 0 0 0 0 36051.3 82737.8 0 0 170580.4 0 0 98134.6 101967.7 0 0 84310 82404.2 64977 120092.2 29446.3 0 172683.8 0 59504.2 0 0 153174.7 24628 18628.7 56263.2 0 0 28049.3 0 412110.4 0 0 214064.2 0 17503.5 0 19217.2 0 100829.1 63513.1 133016.4 0 0 0 0 0 0 0 63519.5 25979 41962.2 76010.3 136240.9 37417.5 97665 59508.2 0 0 88770 87396.4 66106.7 48302.5 71327.3 72749.1 39671.4 42711.1 176488 49681.9 0 50528.4 37943.3 137581.7 53684.1 0 53962 72487 75993 51430.9 67397.9 54205.5 0 53961.6 65569.1 0 60152.4 52723 35622.5 76214.7 94978.1 711547.4 0 0 0 649.2282_96.6 - - - - - 649.2282 96.6 4 649.2785_191.1 140333.8 0 0 0 17445.2 0 84680.8 914612.4 0 0 0 132712.9 0 429987.4 46133.2 0 17523.2 0 0 537306.5 0 20504.1 77665.9 0 93716.7 0 0 0 0 0 358.2 55949.7 0 0 49540.6 0 0 0 0 0 0 445219.6 0 279841.2 0 0 0 0 0 0 0 0 0 0 0 97052.6 0 0 407052.2 0 152576.7 0 88095.2 0 137694.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15834.9 0 0 0 0 0 78152.7 0 0 0 0 256144.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815156.4 0 44425.8 0 0 0 0 0 0 0 0 145275.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47518.9 0 0 85626.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182252.3 0 0 0 0 0 109716.1 0 0 0 168944.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198572.1 0 0 133626.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80458.1 0 0 0 0 0 649.2785_191.1 C01737;C10062;C15652 Neomycin B;Fradiomycin B;Framycetin;Gambogic acid;Neomycin C M+Cl;M+Na-2H;M+Cl Multiple InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N;InChIKey=GEZHEQNLKAOMCA-XKZIYDEJSA-N;NA 649.2785 191.1 4;4;4 649.3165_200.6 0 0 0 0 0 0 384846.6 0 0 0 0 0 139298.1 0 0 0 0 0 0 0 0 0 0 0 874029 0 0 0 0 0 526355.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276233.9 0 0 632291.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649799.1 0 0 0 0 0 0 0 0 0 0 0 414696.3 0 0 0 0 0 0 0 0 1015087.1 520374.7 0 1070023.2 935254.9 0 0 0 0 0 0 0 0 0 0 0 0 0 317235.1 0 0 414393 0 1440881.1 0 1071147.1 0 0 0 174945.9 276295.8 0 0 0 0 0 456958.1 0 504321.2 0 211295.5 219796.9 765919.4 0 0 0 0 182390.1 0 0 0 0 0 0 0 0 374640.8 474208.8 588994.5 707005.9 672390.9 0 0 0 379309.5 208679 0 0 197075.2 330325.6 0 1309907.6 232518.4 0 0 0 0 0 0 0 0 0 0 0 185312.8 0 494527 0 0 0 0 900188 0 0 0 196940.6 0 0 0 0 0 0 0 0 0 660380.1 0 0 344442.9 0 0 0 0 0 0 0 0 188405.3 0 0 0 0 694765.8 0 0 0 310113.3 0 0 0 0 0 282335.6 0 0 1063513.9 0 286436.7 0 0 495164.5 358176.9 0 0 0 0 0 0 509087.8 649.3165_200.6 C09561 Thapsigargin M-H Unique NA 649.3165 200.6 3 649.3518_220.2 1074554.4 257304.3 408983.2 415688.1 114429.7 353969.5 300507.1 562816.1 383326.9 284489.1 214072.3 189798 241415.8 623744.1 218327.8 243369.9 79594.9 189092.8 576959 252614.7 170962 397037.1 246565.1 204445.4 387783.8 397602.8 424879.5 388824.2 459614.7 176413.7 180657.2 358866.9 137763.9 82332.5 636065.2 78755.9 221162.9 295051.8 411977 164644.2 249247.3 179209 150409.5 105080.3 170005.6 270793.2 188658 378033.1 211261.4 235746.3 253764 290941.4 314580.4 338628.4 622294.5 374735.6 573582.4 386651.1 71232.6 308962.9 449690.3 276027.1 273569.3 550156.1 462223.4 188470.9 586883 96667.7 22091.5 24749.6 223072.1 152243.5 167807.8 371817 325123.3 284365.7 179748.2 203848.7 304621.9 104901.2 487536.2 116627.5 172335.3 22005.1 359629.3 444418.9 324846.3 306999.6 224794.3 93557.7 374142.2 477119.7 268141 348584.1 13076.9 285325.2 944256.3 265338.5 218916.3 245716.4 233803 275571.3 254146.8 173592.5 458885.5 279933.2 215756.2 315805.7 0 233855.4 348431.9 380001.7 1336068.5 248897.5 291509.9 275773.2 127517.1 0 440830.8 111475 570579.8 0 331118.5 258253.5 0 239043.4 395391.1 190732 127987.2 267098.9 273632.6 177432.8 0 378076 0 219271.3 0 0 0 115291.6 177622.5 198192 485492 198828 185055.8 186164.1 205800.6 248733.6 0 189529.9 218328.6 0 0 171326.4 0 0 194237.8 0 0 165168.3 283610 0 0 0 158975.3 261438.7 0 0 250562.1 313556.7 0 235717.6 0 0 0 501535.5 0 236857.7 591563.5 295722 251250.3 293457.7 0 211874 0 0 234447.1 244426.3 181792.6 0 202150.3 0 0 0 1232161.4 201370.1 0 0 0 0 0 0 286049.8 0 0 220638.8 0 0 197173 0 231024.5 217728.9 237200.3 212600.8 0 251666.4 0 0 0 0 0 0 0 0 0 265042.9 0 0 0 335592.5 0 0 0 0 0 0 295436.4 0 0 0 383804.9 1143783.3 0 0 0 0 0 649.3518_220.2 C07543;C09192;C11483 Ergonovine;Ergometrine;Synaptolepis factor K1;MEGA 2M-H;M+Cl;2M-H Multiple InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N;NA;NA 649.3518 220.2 4;4;4 649.5273_21.5 1939973.5 0 6205180.5 63683.9 960190.5 1610979.1 1241062.1 1358340.4 1520667 4827653.4 1595279.8 2865795.7 4631561.4 1306186.1 1869631.2 2408538.7 1583381.3 1555932.6 2156550.1 6669917.2 1881567.1 1314962.5 1376761.7 1573289.3 2111412.5 3835379.8 76816.5 5248485.8 1782130.9 1959477.3 1199140 4537935 1453503.4 2157005.1 2141272.7 1573653 3705092.9 2633713.7 1409339.2 1971992.5 1745864.5 2951790.8 2383013.3 2569272.2 1137590.7 2728626.8 1427508.1 921893 58750.9 61336.7 0 0 1764897.4 586063.7 2303848.5 1366593.6 1702568.6 1669975.9 1905086.8 3422394.8 2105708.4 1754827.6 6708844 1835665.5 2023467.1 1535442 2172748.1 1939058.3 1582785.6 1738296 1339631.9 1277041.4 1389492.6 1788170.4 1728991.9 648050.7 1278741 3003401.3 1328335.8 1602551.5 1674206.2 1665761.6 2228818.1 5007943.9 1875463.8 2832665 1628493.6 1348497.5 1881807.8 1781860 2801393.6 1966555.4 1149559.1 10693930 1574947.6 3627780.8 1457097.6 1192982 1625257 0 0 2632170.2 281297.5 1046564.9 3049376.6 1734861.7 1967529.9 1009666.2 6168792.2 3036960.7 2333213.3 1108922.6 2001664.8 2755163.8 1912548.1 1099279.2 4267044.6 1341963.8 2058162.3 1307936.4 2176041.7 1912953.7 1563325.7 418991.1 1605152 2220888.4 1993022.1 1505883.9 2044607.7 1701872.1 1794964.1 1652711.7 1326093.9 1071352.6 1460609.2 1659142.7 3382456.5 0 1581263.7 1790801 1447841.3 10249850.3 3856074.2 1661138.6 3040589.9 2006700.9 3417094.1 0 312281.5 0 1297578.8 0 774305.7 987535 3995338 3392761.6 2695975.2 3431614 388620.4 1879344.6 4867005.7 3873462.4 864524.7 2406649.2 2297939.5 1656763.9 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204358.9 173789.6 167905.7 85230.1 149232.9 103867.7 268566.5 291074.3 0 0 0 0 651.2434_53.5 C04332;C20516 67-Dimethyl-8-(D-ribityl)lumazine;Cyclo(L-tyrosyl-L-tyrosyl) 2M-H;2M-H Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;NA 651.2434 53.5 4;4 651.34_175.9 0 0 0 0 0 114156 0 0 0 0 0 0 0 111666.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85219.5 0 0 0 0 169119.7 0 406793.7 0 0 0 0 0 0 0 175038.1 0 0 0 0 66133.2 0 0 178267.5 110025.9 64544.8 95028.1 128390.8 0 0 0 0 0 0 0 0 0 0 0 0 110748.8 96987.3 178074.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84667.3 0 0 0 0 0 0 0 0 0 272637.8 297230.7 0 0 0 0 43451.1 85552.5 0 98322.3 0 0 0 0 0 0 133363.2 0 0 0 0 0 0 164295.5 40503.2 0 0 81519.5 145921.5 0 0 0 24630.2 0 0 164900 0 0 363323 1136589.2 0 0 12053.6 0 0 61656.7 52106.8 0 0 0 0 0 0 124402.7 0 0 0 0 0 0 0 0 0 104590.3 0 0 51359.8 20427.5 75365.4 105669.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290148.3 0 0 0 0 0 0 418546.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308648.8 255533.4 651.34_175.9 C07919 Metocurine M-H Unique InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N 651.34 175.9 3 651.3704_253.4 801386 557693.9 720039.3 514973.4 105929 168718.6 305150.3 374549 195871.7 220744.3 53653.7 200387.2 142041.5 247595.1 164914.3 101579.3 52959.6 128995.5 150011.8 246170.1 0 55886.6 130368.2 0 1721.8 760342.5 602934.1 324391.6 342381.8 0 759334.2 0 1043316.8 161183.7 65791.5 433571.1 631216.1 472813.7 234980.6 320148 217339.3 215815.8 95630.9 795176.4 2676673 329291.7 142699.2 224475.7 272534.5 230246.1 318002.6 262091.7 109850.7 212608.5 65121.6 132054.3 0 172073.8 1095012.6 401126.9 147389.3 1651540.7 67712.2 476575.6 83721.7 167890.3 121208.5 422731.4 0 0 1572390.1 268181 745917.9 0 0 50602 265751.8 307646.7 585451.4 0 271017.9 0 0 0 1462944.1 66559.7 853524 297257.9 212669.6 0 0 558823.3 264217.1 791156.8 0 1286536.6 0 0 0 78049.8 350430.4 142373.6 331879.9 519673.4 36524.4 657543.1 0 561984.3 0 0 0 1049834.8 0 0 153711.3 30676.8 0 314836.6 0 2785513.7 205021.3 0 497260.1 149211.7 0 200798.6 269840.3 103061.8 0 422905.9 340441.3 850026.4 171309.2 486770.3 0 157237.5 57626.9 0 263092.5 105116.9 83867.7 85302.3 169868.7 187638.9 0 367481.5 148235.7 119357.1 302265 242567.6 183099.7 177786.3 0 190797.4 93346.8 0 0 0 0 0 35437 0 0 0 95480 59231.3 0 0 0 0 0 0 0 0 1486330.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 773568.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651.3704_253.4 C01349;C05151;C13299;C14757;C15146 AA861;Docebenone;12-O-Tetradecanoylphorbol 13-acetate;TPA;Phorbol 12-myristate 13-acetate;12-Tetradecanoylphorbol 13-acetate;PMA;Fungichromin;Pentamycin;Moxestrol;11beta-Methoxy-17alpha-ethinylestradiol;17alpha-Ethinyl-11beta-methoxy-135(10)-estratrien-317-diol;Pregna-416-diene-31120-trione 2M-H;M+Cl;M-H2O-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 651.3704 253.4 4;4;4;4;4 651.5179_21 683292.6 0 0 153625.4 413552.4 355705.3 321363.8 322206.6 403755.7 670253.7 564546.6 687440.8 916660 385915.6 329214.6 283780.3 429976.9 489673.5 224204.3 589671.5 461965.3 384214.3 645882.1 578979.3 472960.7 0 101967 221014.4 710882.2 559261.4 420818.3 412694 503517.4 242278 1006165.9 198859.5 407807.3 463823.1 258543.6 488858.9 603077.6 613837.8 329693.9 2274798.7 296165.3 236061.1 341285.9 344851 129752.4 144689.9 0 0 0 0 399505.1 1473877.7 390187.5 322673.3 625104.4 282268.6 480696.3 305519.9 316650.2 310983.7 339350.5 314775.2 444348.2 289753.7 444363.9 284193.1 377995.8 312134.8 357698.8 1372456.4 0 0 1275156 391205.3 405673.5 335406.6 430571.1 548303.4 376588.3 352044.9 2145130.2 266913.7 455531.9 339541.8 375657.9 304072.6 279338.4 306963.7 268232.1 337202.4 418553.8 326380.8 402849.6 0 180399.9 0 0 0 203211 470369.4 340449.8 541918.2 200829.6 259447 204877.1 254835.1 321407.1 250045.7 664330 167839.8 181566.8 252365.5 830137.8 1211476 908989.3 217275.1 229249 512586.6 86152.4 0 593993.5 284687.5 499833.7 318448.6 268533.2 820110.8 199078.3 397168.2 146744.5 366448.9 1005773.8 1671620 424410.8 0 357367.6 961836.5 453366.1 320761.1 213370.6 1495567 662611.6 344021.3 0 0 0 0 0 0 296062.5 264721.4 0 446570.7 230007.2 631207.3 237680.7 676099 332854.6 242169.8 781287.7 1067610.6 242274.6 0 290049.9 357103.6 348161.4 428467.2 492300.8 296020.1 883139.5 0 97292.7 244861.8 235954.8 228560.8 286543 249697.9 427591.5 793120.5 963832 384538.3 195374.9 441285.9 613584.9 2271599.9 531468.8 444762.9 385449.7 798666 311714 351492.1 327661.8 755844.3 0 81732.2 0 0 0 0 371801.1 1213098.8 158395.2 450721.4 606860.3 51270.1 254678.4 650671.8 45655.2 746300.8 593612.4 755828.8 244349.9 517623.8 153636.9 616590.2 290928.8 842979.1 894753.5 351794 0 0 79097.1 311808.6 143722.3 352027.3 512181.5 467625.1 409964 0 650271.7 1398010.2 0 317795.2 665553.1 445926.9 431576.3 1145159.9 113798.5 180331.8 289533.8 0 1556713.8 0 99141.7 651.5179_21 - - - - - 651.5179 21 4 652.2459_53.5 0 0 0 0 69965.5 0 0 45680.8 58174.3 88323 36618.1 58743.4 111918.9 83800.9 48548.3 9662.7 55450.8 132512.5 51741.1 39643.3 113207.8 330028.7 19654 32227 25123.1 0 0 0 57630.3 88840.6 54750.9 14785.2 52788 99200.1 123296.7 45789.9 17163.6 20191.8 0 140519.4 0 81630.6 107251.6 12649.5 582053.5 0 0 45508.7 0 0 0 0 0 0 0 59331.1 65368.8 62542.6 73167.1 59413.9 47898.8 0 66714.1 71297 0 71051.4 55189.2 0 74257.4 64667.9 0 687688.6 58933.6 49519.6 0 0 145610.9 58328.4 83101 59287.3 65113.9 52788.3 53635.3 0 71177 59611.4 73438.6 50618.9 0 0 0 55034.8 0 47684.2 0 68267.3 76374.7 0 0 0 0 0 0 0 56600.4 0 108728.4 17459.5 31921 56661.6 131037.6 15804.7 274156.8 3681.2 45302.1 148234.1 83713.4 509586.1 152538.1 0 247336.3 57834.8 63232.8 0 30834.5 54874.7 52811 163399.1 70071.4 0 0 121314 6685.4 110266.2 0 100865.3 72456.3 0 0 0 57466.3 81996.9 116352.7 0 36730.3 174960.9 0 0 0 0 0 0 0 26383.6 0 185666.8 0 0 0 15679.6 111254.9 39705 0 63306.3 148901.5 216881.9 23540.6 7189 0 0 0 0 139817.6 0 0 205961.1 0 14568.1 116588.8 59316.7 157722.3 16864.8 14465.5 131163.2 0 0 113376.7 0 53900.3 261041.2 0 0 0 43090.9 152685.4 0 0 0 0 0 0 0 119626.2 0 81610.1 121699.2 13203.8 0 0 0 0 0 39731.1 123052.2 0 19961.6 160601.8 242878.3 0 54524.4 266792.4 25451.3 0 0 26556.3 224763.8 0 119563.4 172928.7 155869.3 199018.4 30360.2 0 50338.4 0 13983.6 15867.6 113337 51961.8 7239.2 58524.9 112461.8 129136.2 0 0 0 0 652.2459_53.5 - - - - - 652.2459 53.5 4 652.2694_58.5 0 0 0 0 0 0 299764.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367180.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177506.7 0 298810.2 0 0 0 0 398141.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264770.9 0 228446 344272.9 3141.9 0 397778.1 0 0 439521.9 0 0 0 0 0 541447.6 164977.5 0 0 0 38236.3 0 0 0 197968.4 0 0 0 0 398789.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558795.8 0 0 0 0 0 68394.3 0 0 0 0 0 521520 0 0 28487.2 0 0 0 0 0 213900.3 0 0 0 0 0 0 340258.7 0 0 0 0 137584 0 0 0 0 0 0 0 0 0 0 0 0 0 543603.4 0 152606.5 109255.6 209913.7 100909.9 49649.8 0 0 0 0 0 1318834.3 0 0 0 55827.2 97817 0 48597.7 0 0 0 0 0 0 0 0 0 0 0 0 89365.2 0 0 0 0 0 0 0 549565.7 0 0 0 0 0 0 0 0 0 0 298623.4 0 0 0 0 0 285716.1 0 0 0 0 0 0 0 0 0 0 0 0 146868.3 164515.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130255.4 0 246459.7 652.2694_58.5 C08698 Mesaconitine M+Na-2H Unique NA 652.2694 58.5 4 652.3239_253.1 0 850377 555605.3 492361.5 0 267936.2 284356.8 705654.6 0 0 0 330560.3 0 191478.1 104577.3 0 0 0 0 164084.4 0 46026.5 242321.5 0 0 791912.6 650049.6 246939.3 0 0 0 436506.4 0 0 0 0 0 409456.5 0 0 0 0 0 0 0 0 0 0 422166.3 578229.1 912541.4 862286 432265.1 530654.2 0 173258.1 0 0 0 0 0 0 563009.3 0 837174.2 0 0 0 0 0 0 0 0 0 616622.7 594407.7 0 0 0 0 0 0 0 0 0 181386.2 0 0 0 0 0 0 0 0 0 0 0 164153.5 371756.4 656542.3 787638.9 524831.5 546977.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274824.7 197067.1 509064.2 225433.4 343291.1 430394.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911638.1 0 0 572472.1 303494.7 301867.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312014.3 301347.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301404.1 0 0 652.3239_253.1 - - - - - 652.3239 253.1 4 652.3442_179.7 0 149241.7 166091.8 0 67133.5 0 104619.8 0 129731.5 98019.5 0 178537.5 63416.7 120480.5 89658.9 81340.6 177379.1 142420.6 251303.6 131724.3 183183.2 95964.3 144950.6 0 140431.9 110603.1 0 260936 167413.2 0 116801.2 137321.6 0 182718.2 147625.1 0 0 145631.1 146986.9 415096.5 110775.5 102806.6 145840.6 0 109470 0 102300 223836.9 0 0 0 0 0 0 146777.9 167589.1 0 114104.4 29654.5 82125.3 163745 274440.1 175909.7 218231.4 273124.7 211946.5 167862 78148.9 129132.3 46833.2 0 173046 68624 105773.2 0 0 147139.9 167496.8 114633 164574.3 210452.5 90640.3 109420.4 50207.5 115882.2 172826.2 109129.5 106705.4 235118.8 64536.9 181796.3 201377.1 215539.3 132759.4 173276 228436 85015.5 0 0 0 0 0 0 99119.4 104776.1 76995.6 89849.1 85581.3 123396.5 103645.5 47677.9 108819.8 103709.9 151279 101513.1 84183.9 80788.6 82816 118463 109369 114340.8 209398.8 123591 473229.8 116494.3 234168.6 156699.9 114578.6 112825.1 146743 84220 112573.3 142726.2 117385 107593.9 183217.6 133999.6 54015 200304.7 175526.3 87287.6 143642.9 165070.5 136206.1 128645.3 167392.1 517551.4 437379.6 0 0 190078.7 139813.3 0 75156.1 109108.4 85033.3 79457.3 31783.4 0 107780 91460.9 83143.7 72642.5 45429.9 131414.6 215484.3 42602 75065.3 71870.1 63445.8 110057.7 59027.3 115629.4 304392.9 295717.4 155904.2 102211.9 163347.1 166579.1 141754.4 87924.2 138823.2 83711.3 106880 137730.2 98913.9 229920.3 150351.1 193530.2 193297.6 159901.7 125764.7 278744.1 183708.6 194893 226682.4 371091.8 641011 238078.1 174115.8 269781.3 287868.5 189642.6 31925.8 103672.3 119144.2 76104.6 66564.5 46426 18489.1 121243.6 162957.4 91339.9 84003.2 89795.2 63973.2 61322.6 62334.1 56494.8 84291.4 111246 77672.7 206605.5 288230.6 146847.8 88743.5 95548.2 143566.2 57893.6 100355.2 123737.6 195399.1 190235.3 63941.9 174482.1 139870.3 307438.4 313148.8 134889.6 137563.2 278738 222284.8 175425 329266.5 471637.3 369417.1 398362.4 652.3442_179.7 - - - - - 652.3442 179.7 4 652.6309_22.4 2917291.1 0 0 0 5239542.4 1622345.1 0 3039564.1 1786632.3 1769951.3 4015256.6 2749926.3 0 1980713.6 3535212.6 2710939.1 2133181.5 0 2666729.3 2402359.4 2426176 3475534.9 4452195.3 3033169.5 2525176.8 0 0 0 3211662.7 2516184.3 2022912.9 0 1942486.2 0 0 0 2934804.9 3056700.2 0 1845605.9 0 1478803.3 10901783.6 0 3221094.3 3800931.5 2438076.9 472737.3 0 0 0 0 0 0 2175637.5 2603931.1 2165178.6 1654200 2528402.5 0 4017454.1 3546486.9 5285663.9 0 2492942.3 0 4815744.5 5766553.1 2971670.7 0 0 1332334.2 2611400.3 1939778 0 0 275139.2 4325551 2012712 2538439.4 2289924.5 1858191.4 4117987 1606448.5 1357665.6 1416513 1609725.4 1033561.8 918665 5893226.7 8279062.4 4390286.2 0 4783944.6 4649916.3 0 3033645.5 0 0 0 0 0 0 0 2064031.3 2786092.3 1896882.6 963052.1 2309760.3 2254193.5 2933330 3695213.1 0 0 4677444.5 2344261.8 3424732.2 0 7298195.7 2412497.9 3405763.9 1152804.6 1259634.1 0 2848102.5 3612444.8 3373839.6 2018531.5 4554462.5 301509.6 2149279.3 2366199.3 5745521 2250312.6 7183462.5 2018792.6 0 0 2250859.5 1661170.7 2970665.3 2582056.6 0 0 361051.6 3485332 0 0 0 0 0 0 3501516.8 5157158.9 0 0 714073.3 0 3688045.5 6519085.6 0 2149653.1 1801180.9 2672639 3412234.1 0 3596762 4620642.8 3897363.3 2914711.5 0 3279478.6 3266034 0 0 1106748.4 0 2301509.9 3653743.2 1950237.9 3381543.7 2341334.7 461097.2 0 0 2259967.5 1173177.6 1982054.2 0 2231013.7 4336890.6 1853754.8 6522291.3 1059449.7 2268517 0 0 0 0 0 0 0 3221381.8 0 0 2738896.5 0 0 0 2299499.1 2708982.6 1818144.6 2935037.9 5203564.3 3271076.8 2474474.6 3592698.2 1698496.9 2901522.6 1865868 2849875 4241989.8 0 0 0 924724.7 3669188.3 3327500.7 0 1598276.8 468077.5 0 0 3328406.5 0 2937860.8 0 0 9411572.7 1338858.4 0 1548535.2 3887763.2 0 0 0 0 652.6309_22.4 - - - - - 652.6309 22.4 4 652.7122_25.2 0 1016472.2 802972.7 1256002.3 0 0 0 0 0 0 0 0 0 0 0 0 0 1287230 0 0 0 0 0 3620769.2 0 1476680.4 1322657.7 477509.4 0 1568265.5 2226113.5 0 0 0 0 0 0 601254.5 1041391.6 0 658165.4 0 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106048.9 144082.7 68917.5 104690.3 55025 60963.1 117891.3 59182.3 38067.9 107286.6 40029.4 46977.5 67755.4 187958.5 173887.6 65913.5 120671.6 54066.7 59778.6 221874.1 91952.9 39560.8 294631.7 88601 50471.8 99074.3 97221 166948.1 113440 100929.3 68776 60083.1 56171.3 184182.1 115622.4 71912.7 149988.3 144388.5 119814.4 121744 119613.2 115833.5 184614 80110.4 85601.3 116739.8 55093.9 64196.7 189696 127365.4 50997.4 148613.9 195557.5 51433.4 212756.1 74390.5 31465.3 123422.6 64105.1 88220.1 0 60036.1 132047.8 168568.8 50918.9 61947.8 105941.9 157146.1 51976.7 68509.9 124004.2 46913.9 105235.9 168512.2 108226 112479.9 83994 21788.4 128560.3 613785.9 85110.2 79606.3 54128.7 145887.4 70952.3 158956.9 110316.6 204361.4 100194.1 153295.6 154559.5 100641.8 72616.6 76355.6 0 101591.2 20602.6 136668.8 108115.3 358831 116183.9 187232.9 13240.2 73068.3 172842 138047.7 130534 166606.3 89158.4 186731.9 106948.3 178350.4 43736.6 188463.9 84390.1 86477 22410.6 73331.8 78431.1 54705.4 111982.9 394663.5 0 78168.1 21962.3 0 108667.3 59365.4 159410.6 97811.3 76067.6 95666.1 192751 164751.3 139391.6 134282.1 94744.5 146159.4 123465.9 106084.1 90640.2 119425.1 91949.2 81761.7 70638.2 85905.4 101605.4 183263.1 120186.2 80541 46523.8 90188.9 197020.3 80457.4 197183.9 105663.5 82045.2 109903 64555.4 61161.9 122931.9 116073.7 109180.4 57967.8 670672.1 173680.6 120056.3 155729.5 87120.4 81918.8 74301.6 63273.2 66017.8 70725.3 156787.4 77467.5 104986.1 81099.9 76317.7 51373.1 82701.5 95280.3 132910.4 138135.2 131934.1 134233.2 79240.4 112341.5 100908.9 92881.4 83854.3 58832.4 92865.7 79416.8 56813.2 65732.9 122647.7 78309.4 104326.9 59481 216830.3 71059.7 85642.5 70904.5 113075.4 179895.7 132762.1 97179.2 101968.3 73013.7 99642.1 92412.7 112293.4 140719.8 86194.5 48859.9 0 52912.2 0 52523.4 164674.2 571746.4 0 49732.7 229182.5 91300.6 57444 86258.2 121096.1 359505.4 80828.4 104233.7 80111.6 123437.3 141737.2 655.3054_192.8 C16954 Disinomenine;Bisinomenine M-H Unique NA 655.3054 192.8 3 655.4207_245.5 2008840.5 2006725.3 1350832.6 0 2718209.5 3483454.3 2366797.2 3014679.5 2682585.3 2021017 4005181.7 2835673.5 2808433 3868102.8 5272137.1 2190474.8 4460241.9 5210876.4 2579566.8 7369504.7 5708876.7 3790895.6 3249700.1 5871635.7 4047555.6 1738328.5 1647891.4 4698945.7 0 5156534 6284795.2 4666916.3 4019584.9 3058332.9 6620170 4804896.3 8055377.6 2125197.9 2617644.9 2456063.3 2379884.3 2823948.4 2629065 0 1791832.7 2115077.6 2883313.8 2005347.5 2075112.9 2165661.6 1922098.4 2414166.1 0 1658103.8 1189792 2638141.5 1885213.6 2063094 2121146 2656517.3 4421290.4 4359063.7 3459491.3 3254223.2 3123256.7 5039830.4 1782520 2800947.5 7166278.8 3154111.9 6883734.1 4731107.1 2310064.4 3904963.8 2021631.4 2275926.5 5125715 2449534 4775472.6 4917193.5 4827700.1 4249140.8 4735968.7 1680828.1 1981589.2 2428232.9 2202631.2 3125589.3 6894408.7 1756947.7 3880975.8 3513102.6 3515070.4 3657158 2854336.1 7135959.1 2036769.6 2277513.5 3593016.8 4167209.5 2108583.3 2681397.7 2334778.4 4472227.3 2781759.9 2124222.9 4654221.7 1803664.1 7355884.1 5209807.2 3218775.3 3762532.2 5002473.2 3831514.3 3950813.6 1346472.4 3208054.9 2302906 2635370.1 4536575.8 2481077.1 3948455.7 1117390.6 1480814.8 3307124.4 0 8008196.5 5227468.9 3843652.3 2182272.8 2542859.9 2785312.3 4166727.6 2871479.9 3260933 7357559.7 4383904.6 0 2369977.5 4032854.2 5466685.8 2193186.2 2611223.3 3809653.8 5386933.1 4442749.7 1732917.5 2082185.4 2761699.3 1315943.1 649735 1138049.3 6065205.1 4544826.9 4343724.5 3157317.4 1799721 5408897.2 1751346.4 2830067.5 1755505 2535035.2 1573640.3 3399059.8 4806988.6 5147098.2 1870117.6 2739799.7 2124127.2 3673589.4 3395184 1685257 3071509 7833079.7 2727709.8 2463963.6 7666334.6 4028783.3 3271112 3946832.6 2816826.3 4003790.7 3812786.5 4074558.5 3354101.6 2551000.5 3831080.9 3324615.9 5268249 2824340.5 3246454.7 6763895.6 3458050.8 3089808.1 2727758.3 5781126.2 2995327.9 0 2524164.3 3738388.6 1835078.1 1994670.2 0 2982833.6 4343434.8 2433033.7 2980543.7 4115103.3 2171368.7 1848434.2 3749083.5 1933363.6 2315873.3 4182393.4 2510647.2 3208060.9 2964221.3 3531145.7 8405542.1 2681368.3 2994828.5 4267300.7 1696148.5 1724396.7 3331996.1 2990474 3452678.2 2539272.2 4411754.9 3210650.2 4665872.3 3551747.6 3383390.9 10858089 0 3557541.6 2904921.1 4929104.3 4699051.6 4258205.5 2614097.4 2639044.4 3426832.7 2544409 3825939.7 2423245.9 2649981.7 655.4207_245.5 C07466 Enalkiren;A 64662 M-H Unique NA 655.4207 245.5 3 655.4743_230.4 1270775.6 1520964.1 2063225.9 2043875.2 879779.3 3918610.7 237206.3 2578582.6 966486.3 5069422.9 4719466.8 660377.3 1269127.4 471095.4 3506210.5 1154037.6 1264180.5 1681522.5 836636.3 5645165.3 2580494.4 4932548.1 163231.2 1357478.1 1009980.4 2676628.7 2854943.6 481096.7 3627314.3 3930143.3 7789737.8 2487460.6 1015253.5 888783.4 1724346.2 643531.7 2351888.2 695410.5 649703 4078801.1 0 1009849.6 10859780.6 3929330.4 2788567.8 2626139.4 2363241.8 677226.5 2301686.8 2373856.3 2587728.8 2716300.5 4373812.3 3994962.9 5669912.3 1616534.8 1274288.7 2030672.1 1515923.4 839415.3 736368.7 489694.7 1751432.4 2184331.9 650896.9 4175363.6 2775338.3 632450.9 1568770.9 3828698.3 0 2268747.7 763997 4949131.5 4103027 4269894.8 0 621556.1 1265214 5661734 0 2875425.3 2983660.3 1484182.5 15565 1933887.5 336637.1 505308.8 1745602.9 949616.6 306058.5 0 177215.3 1717043.4 2551746 0 9111158.5 3068219.2 3207672.2 2463845.6 1780826.1 2550802.2 2652071.5 786566.2 1727880.4 217831.9 3240613.7 1682182.7 0 0 1711060.1 0 4744679.9 371159.9 3210222.7 458965.9 6493173.6 1345891.7 2336349.3 0 0 4150688 1274005.2 2717914.9 2861036.3 10084020.3 0 577355.9 963162.9 0 141409.5 1975713.2 4157118.1 2196127.6 232358.2 577944 1766669.3 0 469367.6 385312.4 1726266.4 1779382.1 0 0 3777575.6 4920941.5 2945853.7 3217078.3 1629685.1 2276238.3 2553959.9 2089350.6 1916717.3 806043.3 4174700 317459.1 323780.5 0 47383.5 2377273.4 600711.4 403519.8 269246.8 1667352.3 5207918.3 7609708.3 1392151.1 3037711.5 1950797.3 0 471491.9 5004646.2 0 0 0 672555.7 754834.6 517615.6 6217860.1 3071624.6 1950221.6 597047.6 1644388.3 1340918.9 4460298.6 1447802.9 1010981.3 2647511.1 1228185.4 1778223.2 0 0 6524832.7 5329948.8 1852556.4 1721377.3 4239961.6 0 2666556.1 1747700.3 2267310.2 2389204.7 5109088.3 1697775.2 1678393.9 2440532.2 1295751.8 1177716 789843.5 0 0 0 11038501.3 0 0 1134369.9 3911220.4 0 5004635.3 2504323.8 2756185.5 859355.5 1591345.5 1855086.7 1575005.4 1583349.9 1436598.2 0 2031162.1 1243178.6 0 1961125.2 7079289 0 0 1865690.5 1351929 1331210.8 992335.9 1503154.4 0 1542891 849176.7 1927247.9 1819294.2 1717500.6 970037 655.4743_230.4 C06429;C14586;C15116;C15265;C15299 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone 2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;NA;NA;NA;NA 655.4743 230.4 2;2;2;2;2 655.5884_293.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786286.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199331.1 1073913.2 324350.7 0 0 2589703.2 0 386823.5 400527.2 616227.2 242916.1 680527.5 396288.6 918561.6 0 221455.1 318784.4 592641.3 682745.4 603229.3 226988.8 304300.9 487670.2 196039.8 0 258503.7 572406.9 478442.5 283982.8 383945.1 1438910.7 252531.6 0 0 206709.1 308477.3 596445 479617.9 337429.4 0 287628.8 259755.5 2830311 550605.9 2923286.9 149393 345372 0 215651 207341.4 267115.5 243713.1 0 245160.5 1271501.3 356340.8 0 1394912.2 374406.9 482139 376374.3 281053.6 0 0 1183100.9 345782.5 375969.8 1203854.9 0 345901.4 0 0 0 3617220.1 0 295945.7 406322.7 0 0 0 0 0 0 524876.3 404553.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819319.7 0 228230.4 0 0 0 0 0 0 2010276.8 76470.2 562772.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368547.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334568.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 655.5884_293.2 - - - - - 655.5884 293.2 4 656.1526_187.9 71483.3 124521.8 143549.5 56190.9 135530.3 121115.1 112288.4 95606.2 129491 99352.7 137245.7 110407.3 108336.7 185345.7 177274.7 106182.7 136155.8 190908.3 121145.7 179126.1 136780.7 172276.4 197568.8 138874.9 245198.6 105395.4 55053.4 207263.3 271849.2 252964.1 208441.7 174419.5 180519.6 160280.6 278021.7 195108.4 229351.3 291142.7 187485.1 177296.8 174014.3 271333.9 248024.6 216175.7 144831 253195.2 141188.4 142245.4 79034.2 117282 245817.5 99125.1 87188.2 87907.7 162942.1 173149.2 135860.5 132158.4 186554.8 129371.3 269226.4 174472.2 169788.3 180849.4 197402.1 182596.3 231961.9 142452.2 235116.6 236970.5 238555.7 115976.2 178886.1 301429.1 67627.5 101645.7 301994.4 239777.9 220505.5 303987 110429.2 223696.5 256127.1 141505.1 157318.9 197979.7 149708.9 172102.4 163406.3 79673.7 188905.4 116348.1 93136.9 261866.4 164891.5 226039.6 102644.5 62315 71705.8 128306.3 94735 30196 49491.7 191814.9 184565.9 124057.5 205723.4 167852.7 199870 208195.1 224788.5 178929.5 221514.9 275180.8 261722.5 266471.6 199720.3 188435.2 215772 209472.3 117251.3 159378.9 147387.2 56486.3 199045.2 134635.5 262913.6 255523.2 232122.7 133013 153784.8 128389.7 150455.2 226689.6 221631.8 275654.2 215120.1 112510.1 227405.1 132287.3 103979.3 170998.9 90286.2 102858.4 116886.9 212932.7 46639.4 107217.5 126781.8 143082.5 74706.7 73025.8 119255.5 149118.1 231498.8 197339.7 124639.4 157173.9 105566.1 212982.1 230571 118297.7 140539.2 193047.2 288371.6 284333.7 139440.5 114598 129193.3 161619.9 162362.9 98635.3 209797.7 245580.9 128289.9 171209.3 190438.1 211318.7 158491.9 274365.4 124998.7 92726.8 128306.2 187598 91527 158053.4 314817.4 107059.4 299876.2 202500.7 189964.3 207937.3 115889.6 121318.1 237038.6 161483.5 173213.5 52370.4 112654.8 134266.5 54969.7 144065.1 128085.2 146615.2 242142 108074.3 150522.4 135512.3 174879.1 119649.1 246900.3 137377.1 143808.5 244359.3 137495.3 154521.8 213274.9 234982.2 202417.8 262734.7 111523 188577.1 64113.5 79864.8 201047.1 186399.2 179782.8 104226.4 166205 152634.9 202140.2 106765.6 312389 370220.5 0 162699.2 165454.6 233740.7 238325.2 129105.6 175664.6 215359.1 120621 62696.4 102412.6 142613.1 128605.7 656.1526_187.9 C11153 Teniposide;VM-26 M_[-0] Unique InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N 656.1526 187.9 2 656.3195_201.5 1695150.1 1336046.9 1715093.9 1666054.8 1402619.5 1385780.6 815283.4 1415584.4 1132147.8 1463447.3 936173.9 1773116.3 2041392 2178826.1 1494260.2 1986426.5 1750771.1 1674832.2 1035253.1 2046507.6 1343202.9 638180.6 1064864.7 1880131.8 1581987.8 1936873.1 1918385.2 923152.4 681906.6 1219488.1 1744144.5 1516267.8 1233206.1 1356084.4 1059318.2 1291388.6 1899470.6 1609467.8 1227626.8 2062746.6 1385269.2 2088690.2 1566837.2 1970774.9 1601030.5 1552842.3 2180749.4 1137171 1990118.2 2073482.2 1644920.8 1554923.2 1948516.6 1922735.4 1647102.1 949437.8 1526623.8 1453071.1 1098176.2 1737413.7 1633850.6 1060403.8 938668 1684324.8 1389946.6 1899780.9 1420480.3 1628208.8 1147874.8 1269504.7 992769 1457834.6 1174416.5 1479896.6 2143721.7 2103201.6 1383198.7 1295267 1610480.4 2013924.1 825603.9 1818550.9 2320378.6 1023794.7 1742782.7 1525401.1 1591393.5 2443505.6 2012254.7 1111012.2 1378012.6 843269.3 1408166.7 1388656.8 1035725.4 1417566.9 1800501 2177618.6 2132709.3 1665998.4 1469476.7 1783964.9 1799952.9 1758765.4 1329868.6 1264265.5 1049378.8 2065063.2 1028896.3 2000570.6 1121435.5 1263817.1 1244092.9 1097998.4 1005090 1944893.7 1864063.7 1346779.9 2086547.1 1434774.9 1822258.7 1512646 1201394.9 1909116 1555751.2 1566072.4 1288293.5 1233599.7 1117263.5 2089152.1 1040522.5 1730925.6 1809101.1 1474434.6 1063900.6 1676912.8 1105435.9 550550.4 1636966.7 1192556.2 2437683.8 2148925.4 1911230.5 1715971.4 2506939.8 1451966.3 1964218.4 1853291.5 1467948.6 1429177.9 1800969.3 1733359.6 924357.1 2159267.6 1304691.6 1736903.6 1143009.5 1626585.9 1409301 1762697.1 1554126 1324503.2 1109150.8 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1020864.2 936144.8 814803.1 1433623 836734.3 1460974.9 1391318 818755.5 940741.1 700828.4 658901.6 959209.5 930689.5 961980.2 1074735.3 1027880.4 1013579.6 0 730333.4 772747.8 1110055.1 499074.7 912203.3 1115942.1 706279.8 1163958.9 1359034.2 1358152.1 1066657.5 1213207.9 657.3213_201.6 C02105;C05178;C05220;C09643;C10852;C12328;C17899 (S)-Reticuline;()-Reticuline;(R)-Reticuline;(1R)-1234-Tetrahydro-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;Salutaridinol;56814-Tetradehydro-36-dimethoxy-17-methyl-morphinan-47-diol;Sinomenine;Cinnamoylcocaine;Reticuline;(RS)-Reticuline;Isosinomenine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 657.3213 201.6 4;4;4;4;4;4;4 657.4955_222.1 0 0 0 0 0 0 0 0 0 3267149.2 0 0 0 0 0 0 0 0 0 2504810.5 635469.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2463743.4 0 0 90109.2 0 0 3243374.9 1605210.3 2004418.9 0 1459568.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1726761.6 0 0 0 0 587351 575728 0 3392619.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2157392 0 0 0 0 0 0 0 1664991.4 0 0 0 81113.1 2084109.8 0 0 0 0 603154.4 0 3626267.8 0 0 0 0 3123391.5 0 0 0 0 0 0 0 0 0 2381333.7 2490388.7 0 0 0 0 0 0 920584.2 0 0 0 0 2014566.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1780683.1 0 0 281991.2 0 0 0 0 0 0 0 0 0 2130051 0 3207487.5 0 0 0 0 0 0 0 0 0 0 0 0 0 2186322 0 0 0 0 0 0 0 0 0 3204944.6 0 0 0 1155633.9 0 0 1094972 1170289.9 1386461.7 4402440.4 0 2133500.9 0 1498666.3 0 0 0 1312648 1045124.6 0 0 1123867.7 0 0 0 1402124.5 0 0 0 0 0 0 0 0 0 1082510 0 0 0 0 0 0 0 0 657.4955_222.1 - - - - - 657.4955 222.1 4 657.5101_236.2 2508492.9 387832.6 1828413.4 1663552.6 0 550901.5 133305.2 708061.7 320024.8 308365.1 468132.9 388233.6 58995.6 298935.9 308907.9 103549.8 0 325410.5 568111.3 2173185.5 1310320.3 30660.1 49149.3 503034.1 244537.8 1931444.1 1308332 599893.6 241564.7 211811.7 0 765421 892578.3 953572.1 1967228.8 653692.7 1320389.2 408488.4 6565.4 440886.1 33557.1 371825.7 1095555.4 874232.4 40732.2 670636.3 458971.5 6260.1 1666512.2 1588604.4 339698.5 455497.8 1900587.8 1890269.8 1237383.3 5000 0 144210.9 226589.5 161955.2 324100.4 873307.7 114908.4 461514.7 323570.2 1233685.8 485558.9 67680.7 378930.7 291650.2 806852.4 728433.3 339965.6 290877.2 1989658 1973375.2 250584.3 336104.3 1251591.7 1185885.4 600320 826164 780097.4 191265 0 265108.4 159845.3 244671.7 360288.8 233914.3 302034.6 385656.1 128121.4 0 479239.7 1037798.2 2667965.3 1620828.6 1626529.9 444371.2 427854.5 1050315.6 1015568.4 234920.3 2233139.6 919655.6 349281.7 666126.4 627021 1341604.2 327846.5 284135.6 443788.5 250632.3 449497.6 277260.7 1430144.3 535843.4 752557.2 257430.6 298145.5 664747 266214.9 1032205.9 422435.7 4191992 524350.2 217354.8 260244.3 623122.8 419372.7 947277 268882.5 311887.2 471361.3 392426.9 394786.5 0 213286.9 531053.4 292412.9 393932.5 293682 273720.9 791991.8 2361852.8 976100.7 963093.6 339717.4 370932.9 1178135.8 1483796 433635.5 240654.2 0 62780.9 321999.3 10013 0 591358.2 102249.8 307877.4 248658.9 460503.3 723367.8 2508238.2 487881.8 1218749.4 1273836.7 0 211252.8 372608.8 133015.6 1358365.3 1571695.1 330100.4 515314 413360.2 1272767 180557 388206.8 207433.5 654954 191343.2 1028583.3 351986.1 609660.1 249995 382478.1 182471.7 148456 242374.6 1375878.2 1261768.9 710826.6 266702.5 2890315.3 2041056.2 444870.9 326562.6 1423534.1 1362498.5 302241.3 0 183338.7 318712.2 738201.1 530255.9 566601.5 78021 234938.4 572689.7 130333.7 46464.6 1083012.9 35047 870103.9 116633.3 208375.9 303168.6 374781.2 693748 1249588.7 1231632.8 137053.4 1751346.2 829168.9 629853.5 181681.6 1972250.1 279645.8 1893334.9 2360763.9 187973.1 0 213251.2 541840.5 1788326.9 169571.8 454527.2 82928.1 155987.4 66736.2 1053125.2 1043022 545781.6 1347664.4 657.5101_236.2 - - - - - 657.5101 236.2 4 658.067_33.4 0 9764859.7 12558157.5 7603336.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12781102.9 9823729.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9977198.9 8070611.7 9819051.4 9763883.8 9716115.3 12518678.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9258114.6 6465843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10486495.7 7066056.6 9727097.3 7789670 6797675.8 6864077.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11090801.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10594648.2 8793083.9 11126519 8200998.5 8089237.9 5236892.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10939342.1 6599038.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12389840.4 8024074.3 9610691.8 9781638.9 7472330.5 7459831.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9893207.5 7095587.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13446782.7 10775023.8 7233898.3 0 658.067_33.4 C04631 UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;UDP-N-acetylglucosamine-3-O-pyruvateether;UDP-N-acetylglucosamine enolpyruvate;UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine M-H2O-H Unique NA 658.067 33.4 4 658.3209_202 0 0 0 0 0 0 0 0 0 0 414569.2 69032.9 0 70478.7 0 0 0 164051.8 0 0 92019.7 0 0 57636.9 0 0 0 0 0 0 0 0 77120.3 116863.2 0 37328.2 67221.9 0 0 0 0 60061 0 72877.7 0 46620.4 62703.9 0 0 0 0 39500.7 0 60030.9 0 0 0 0 0 61634.8 55237.9 0 0 0 38604.2 77510.9 0 0 0 46831.9 31412.7 0 85546.5 402189.1 116350.1 0 0 38598 0 0 0 143570.9 273787.8 0 0 0 0 78250.3 57778.2 0 0 0 0 52852.6 0 0 51361.9 0 126830.8 0 0 0 148072.7 76271 0 0 0 141985.2 0 67039.7 0 0 0 60288.1 0 0 0 0 207685.2 0 64818.1 0 0 0 0 0 0 18510.2 0 67071.9 0 0 89439.3 0 0 68937.7 0 0 0 113202.8 129500.9 0 0 47459.3 0 0 65993 0 0 0 0 0 0 132290.3 0 0 0 0 0 0 44229.9 60042.2 0 0 0 40357.1 0 0 0 0 0 0 70276.1 0 0 0 0 0 0 0 0 84813.6 82286.9 0 143036.3 57239.1 81130.5 0 124942.8 45883.5 23517.5 121529.4 0 52876.3 336846.1 0 0 0 0 46091.1 0 0 0 0 85320.5 118972 0 138554.3 134383.8 0 0 0 87422.4 0 0 37278.7 0 0 123905.5 0 170829.1 132771.8 143225.5 194409.4 66893 119438.6 0 0 69992.1 23264.1 88935.6 175396.3 38787.5 0 0 0 52381.1 0 0 50736.5 0 0 120649.2 89220.4 0 27825.3 98309 658.3209_202 - - - - - 658.3209 202 4 658.3277_208 0 330144.1 369482.3 0 405198.5 366035.3 455719.6 491720.8 344559.7 673262.7 465173.3 281968.4 400345.9 323920.5 388087.6 355553.4 634919.4 384518.3 316035.8 434020.2 222586.1 302962.4 486284.8 451882.4 626882.5 561055.4 619558.1 352156.5 284668.9 434291 343160.1 491423.9 361212.6 348649.8 373188.5 431900.5 411791.8 412867.6 296356.1 396949.7 356313.7 332417.8 486662.3 565035.8 404992.2 360756 427529.1 362734.6 1092847.3 529191.9 357326.2 318373.8 670751.9 249107.5 390263.8 300532.7 277408.4 261920.6 395369.8 357767.2 482658.3 331820.2 310018.4 349196.1 416013.5 443563.7 299122.8 334602.5 327009.2 207741.4 347318.3 335473.5 200846.9 203345.6 529846.6 845637.2 469622.9 227828.1 400078.2 615013.7 300506.5 558871.9 226529.1 338399.7 422102.9 338939.4 365515.4 595003.5 796041.9 182519.2 560690.6 382435.6 574153.5 374714.8 455330 491630.2 424236.3 999328.1 769956.5 605788.1 273382.9 562687.6 366537.3 340109.2 177342.3 245402.5 187978.1 413734.2 294889.4 486148.2 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3168645.5 0 0 0 3839911 660.6627_23 - - - - - 660.6627 23 4 660.7437_25.4 0 800356.8 1172152.7 930501.6 0 0 2788846.8 0 1311674.4 437267.2 1568383.1 285432.8 1506535.9 3375231.4 2171605.2 1775030.5 1944097.9 817775.8 1334842.3 3107539.2 2027762.6 333155.6 730429.4 818169.3 1563711.7 1017615.4 841543.2 428130.4 365785.3 2068099.4 804838.5 0 2014724.7 2923818.8 0 427094.2 2349723.2 1139313.7 1301132.4 383119 0 2376518.1 1580002 2340737.8 0 2543182.2 314690.5 1715731.5 1375327.4 1147332.1 811886.5 886111.7 706825.7 527287.8 0 2751716.9 2092098.2 804175.3 1725172.8 866468 0 0 218440.9 1968342.3 2761302.6 0 0 0 0 0 2308255.1 1751599.1 0 1897459.9 565717.1 952454.8 0 1081467.9 0 3254927.3 0 1631939.2 3192682.3 0 1339901.4 734956.4 278087.2 0 0 2085159.5 0 0 539396.3 0 0 1917986 1244373.5 1064600.6 1146962.6 722436.3 803611.1 760015.3 939233.9 0 2002102.8 1937010.6 0 0 1689718.1 2524194.4 2409549.9 0 885667.8 3001875.5 1451551 1693558.4 983896.5 240359.5 0 1028733.2 0 2077356.1 1805459.5 870688.9 1280512.8 0 0 2703616.9 1790006.4 52653.9 0 1350073.1 2940663.2 1617381.2 2695261.5 39427.3 1417571.1 0 0 51288.8 0 1266022.1 1483963.5 1596935.1 0 0 365976.4 449387 1609549 1016694.3 1014590.4 3503719.3 166667.9 557984.5 0 1362905.8 2397521.7 1320733.8 1875797.9 2719622.6 856671.8 535884.7 3426401.9 1236391.9 1212574.1 0 1690073.2 0 552985 255821.4 1785522.8 2186105.2 1469663.2 1229141 1940185.3 632802.6 1400220.9 3245548.7 0 2072566.6 0 1492983.5 1411518.7 377106 1587379 1305216.4 1486829.3 1355988.7 2021057.2 1274557.5 0 0 0 0 175808.7 2122238.1 571869.2 598400.2 1171420 650758.5 669777.9 664630.8 0 0 0 0 0 1894781.5 0 2038016.6 0 2466938.5 241898.4 2353727.2 2677052.6 0 1628933.9 0 644229.7 0 0 0 723092.6 605918.6 0 515406.6 1949846.8 0 2294906.9 0 375378.5 380520.2 1497156 1003444.6 0 759811.5 2281928.8 0 1583823.8 2120369.8 1188100.4 2169396.8 0 3111646.3 2131734.2 946723.1 0 660.7437_25.4 - - - - - 660.7437 25.4 4 661.2625_63.6 0 8720300.5 9777710.3 11789992.5 0 0 0 0 0 1062515.4 0 0 0 0 1062976.9 0 0 0 0 1063961.9 0 0 0 0 0 14520043.6 14408162.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1066955.2 0 1643788.4 0 8175921.3 7121430.2 15623710.2 16099089.4 13817549.5 14641945.3 0 1148075.8 0 0 0 0 0 0 1422242 1473392.6 0 0 1197160.7 0 0 0 0 0 0 0 12636125.8 10647954.3 0 0 0 0 0 0 1152022.3 0 0 1241516.5 0 0 0 0 0 0 0 0 0 0 0 9707107.4 9228216.6 14068832.5 15734435.6 10884241.2 10192858.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9807582.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5128524 7727632.3 10357925 8545588.2 5221725.4 5520479.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9648947.3 6831356.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7341464.8 6398224.6 11003727.5 13555456.5 10260973.4 10175468.5 0 0 0 0 0 0 0 0 4330865.8 0 0 0 0 0 0 0 0 0 0 0 13877948.4 12856619.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10247387.4 9242687.9 6509984.8 0 661.2625_63.6 C05349 Ciprofloxacin 2M-H Unique InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N 661.2625 63.6 4 661.3526_206.2 260710.1 191734.7 94367.9 48490.8 95041 221463.5 78920.3 72234 73947.9 686439.7 649125.1 291459.1 0 189183.1 724744.3 0 402316.3 64426.6 615152.7 604088.3 524461.7 208260.4 220761.8 705471 111513.2 0 154947.3 266452.9 210783.8 238040.9 286366.7 84328.5 138279.9 509438.1 283515 0 400518.3 265265.1 521389.3 751104.1 125699.2 392270.7 0 0 0 172143.8 0 89015.2 194037.8 361294.8 169589 80027.3 93797 0 173644.2 776499.8 317113.3 386639.5 381765.3 195026.3 150399.6 220254.3 110516.6 149612 475467.2 157902.2 559312.5 0 499026 117712.6 504194.4 0 150647.1 878144.9 83411.6 103852.9 140372.2 120455 385729 151709.7 240226.3 182704.8 352360.5 206065.2 898634.1 165010.5 470634.2 414488 580680.4 0 157714.2 323472.1 288987.2 106573.6 0 302048.1 0 272341.3 85816 0 510823.7 79978 0 0 85433.6 334279 92308.7 136221.9 302301.5 248679.9 189207.5 980244.6 156390.8 716925.1 350606.7 423705.9 542671 332917.7 163370.8 216642.5 239522.1 157119 308846 95889.3 867130.7 417698.8 462232.4 212600.5 169797.8 223622.3 114933.7 421210.4 497908.6 339362.7 248180.7 157773.2 255190.1 0 230080.9 159812.2 137639.2 164561.1 203041.1 188483.5 0 369757.6 211154.6 109529.2 94412.3 1229743.9 0 770118.1 288950.8 187395.4 383206.4 113232.8 290199.3 537615.1 0 162674.1 228574.9 191046.3 214188.2 138546.3 191496.2 354763.2 168985.9 0 165240.1 423062.2 307046.7 288034.1 302293.3 125694 87815.3 271868.1 0 181048.9 205122.1 0 0 120190.8 420025.3 153162.6 476077.4 0 155657.4 442592.4 170711.9 0 0 362698.4 0 0 220483.7 388073.5 0 0 0 0 0 152737.6 200686 422789.2 200870.3 233426.6 39185.7 0 394597.2 426449.3 685078.9 339116.1 350405.4 188363.8 0 0 0 143191.5 0 224093.6 284791.3 393965 0 136853.2 0 304672.1 292616.5 0 0 520022.8 215635.3 0 0 0 0 0 0 244319.2 324621 0 684173.5 0 0 0 0 0 664995 661.3526_206.2 C09424;C10649;C10652;C11771;C12241;C18373 Erythratidine;Bucharaine;Bucharidine;Salmefamol;O-Methyllycorenine;Tetramethrin;Neo-pynamin;Phthalthrin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA 661.3526 206.2 4;4;4;4;4;4 661.441_187.6 0 145485.3 173540.3 148779.3 0 0 0 0 0 0 117272.5 0 83076.2 0 0 0 0 0 0 0 0 0 0 0 0 188100.1 203883.9 0 0 154023.8 0 0 0 0 0 97597.8 60517.9 0 0 0 0 0 0 0 0 0 0 0 162374.3 124838 228957.1 152616.2 130208.8 132609.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156629.5 152954.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196003.7 102054.1 220340.7 204734.9 142581.1 171543.9 0 0 0 0 0 49022.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142497.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177535.8 167788.7 182666.7 164839.4 0 146782.3 0 82983.1 0 0 0 0 0 0 0 0 0 0 108561.6 0 0 0 0 0 0 0 0 158052.7 147076.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227257.2 0 177069 168668 158920.9 99893.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172672.7 136978.1 0 0 98650.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123424 0 206955.5 0 661.441_187.6 C04932 Lipid A disaccharide;Tetraacyldisaccharide 1-phosphate;2-N3-O-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl-(1-6)-2-N3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl phosphate;23-Bis(3R)-3-hydroxytetradecanoyl-beta-D-glucosaminyl-(1-6)-23-bis(3R)-3-hydroxytetradecanoyl-alpha-D-glucosaminyl 1-phosphate M-2H Unique NA 661.441 187.6 4 661.5199_253.9 4077023.6 2230562.2 3016972.9 1961488.5 2024789.7 2318055.2 1393810.3 1687432.9 5017710 7272524.9 4947207.2 2136432.4 2823056.1 1203276.9 1519933 1815568 1827987.2 2171208.2 2661392.5 3158258.9 6586737.5 1583876.3 2196662.6 1923881.5 2942920.5 3721975.8 3160624.9 2329455 3924616.1 3126215.6 2444018.7 2275732.3 2247017.2 3610043.9 3635938.6 3201424.1 3214788.9 3182884.3 1568453.2 4038881.2 1054489.9 3286844.8 6061675.7 2321982.8 5169878.5 913381 3718285.6 2327356.2 3678080.4 2974729.9 2097532.4 2021336.4 2277303.5 2418132.5 2553996.4 1733474.9 4265110.9 7575487.9 2639377.8 1291612.7 3540951.8 5758215.4 2097163 1872038.2 3320245.7 3707377.1 915737.5 1218661.4 986825.8 4164704.2 4956570.8 5082205.3 1675933.7 3326783.7 2333242.5 2826882.1 1286980.9 1732841.3 3835109.5 5363386.9 2499254.1 3080650 2263262.6 1205004.9 2922725.4 1717942.6 2892523 2108067.3 4398773.2 3968347.3 1819566.2 2948515.8 2732959.9 2842270 3452509.6 3876826.8 6319617.9 0 2793430.2 1817829.5 1186942.5 1623598.1 1843522.5 1863425.4 3942132.6 2672043 3796431.6 4045741.2 5856955 4790429.9 2512653.9 3608976.7 4116560.4 3039816.1 7139882.2 2414647.5 4997005.5 3620597.5 5296234.9 4284256.6 1298380.4 5320928.2 3970434.9 3546489.8 2900193.7 5654552.2 2664744.3 2265206.7 2671340.4 2778480.4 1768845.3 5248256.2 2907883.1 4595146.2 2975900.8 1026862.7 2826548.5 1117914.4 3579357.3 3483710.7 1883155.8 2978387.8 893322.4 672834.5 2330215.3 2994695.2 3594874 2061827.6 1501709.7 2075488.7 3349321 3758064.8 3309136.3 2608734.8 3569848.3 2055372.6 6313650.5 3945398.9 4739525.2 5216484.6 2163144.6 2505016 3385050.8 4888717.2 5092206.5 3603976.9 5280553.2 5693999.9 3793077.9 3224036.3 4149304.2 2153158.5 3034256.3 4064971.6 3529714.6 2142812.5 5735266.5 3470199.9 3725372 1292294.7 2263454.9 1916316.7 2333034.8 1676076.3 3280799.4 1947018.9 1664884 1624584.9 674543.2 2998479.4 436300.2 1098991.2 2163264.5 724528.6 4566875 1551387.8 0 1190804.8 957456.7 1132892.4 1808448.7 1028726.5 2335665.4 3465779.2 1617711.8 2318446.1 3348949.6 2085535 1565510.1 5658548.7 2935713.7 3105578.6 3300561.2 1859807.6 4050988.6 1799070.1 1754293.2 1709859.2 3243644.6 2926940.8 4932473.8 3915876.4 3979255.5 2906591.8 5456080.7 4956699.4 2410806.3 2751862 2369847.6 3643335 6964808.5 5098968.7 2346989.8 3431691.8 104223.9 3733653.6 1101235.7 6015646.3 3792351 3419866.4 146286.2 4407394.5 2231413.2 2998918.6 3368279.5 2462401.1 3490253.1 661.5199_253.9 - - - - - 661.5199 253.9 4 661.5272_256.6 22203485.3 14788090.3 17623788 18654998.3 16138487.2 14766910.7 9768213.9 16892109.6 20171748.7 42690168.5 26102232.2 17076824.8 20178485.6 12440889.9 15811644.2 18473013.7 18345995.2 22450475.7 28171975.1 36218504.4 36004956.9 17811536.1 9143910.3 16858089.2 28201174.4 20545125.3 17359154.3 23224829 23872805.2 26885194.1 24653330.2 21343742.6 28471860.5 28713773 14566884.1 19011049.6 27883212.2 24829678.7 12181980.2 38816146.5 7643793.5 27704247.8 37644739.6 27564695.2 29836793.9 13767675.4 23926922.1 17071193.8 23113789 23653151.9 15978938.8 15551688.9 21901034.7 21564124.8 21201331.7 18808012.9 40195589.1 37558946.7 18890615.8 25244035.7 24673042.1 29423428 15891438.6 18400964.9 22483698.9 24437800.8 7135602.5 13066028.3 29336526.2 30699310.5 28987675.2 30457771.9 14624083.6 24306694.9 21444153 21465418.6 10367343.5 16487422.6 34727430.3 35169126.9 21649957.8 22776363.4 25249299.3 18418427.6 13470977.2 7545100.8 16388659.4 13483364.3 22879818.1 23177457 10758327 19974302.9 19018949.7 17209086.6 27645843.8 24864330.1 38794422.3 20602415.4 19408951.1 12928360.5 13821850.8 17989267.5 17695437.3 13059969.8 38368788.4 22810193.8 24725276.6 22578753 34051523.9 26344828.5 15674534.7 20915138.3 24138131.4 17842937.2 36632679.6 14572392.7 29255960.8 26813765.1 27173804.7 22625039.3 8421306.6 32208342.8 21811673 20662518.7 24224989.5 39721275.2 25950111 18442422 28952734.8 18714818.5 12479426.3 34017740.1 28302070.9 29293440 20675510 23998356.7 21155883.4 8401853.3 24576970.7 32987799.5 14872661.9 21967757.3 10948841.8 11171182.8 20491110 25578646.7 20577930.6 21553193.1 14451330.9 11159404.8 17972426.5 20880961.8 17844849.2 16629073.5 25461424.8 18429195.7 27111162.7 24011591.6 22756009.4 27190249 18177291.1 12703694.6 22427148 38143194.8 26411576.8 17717203.3 24550993.3 25605540.7 18137740.3 15151646.7 20736550.5 10663980.8 15629677.5 23565906.4 22434555.4 12718520.2 35127517.4 16923468 35032308.3 19791601.4 23335962.3 14398047.6 16992493 37401194.3 35364387.7 26803224.3 23171361.7 18722049.3 15821159.9 32945919.1 6818509.9 23919380.4 28924265 38946504 33095865.8 16321402.6 30333340 15554265.4 10470207.7 14024911.8 18837934.4 20846003.5 30878914.3 26948805 14277725.9 20321905.8 24119241.8 15765886.4 13318265.8 24648836.8 20213217.2 24329870.4 26629034.3 15864950.4 26303492.6 18076749.7 37675246.8 26609850.9 24309368.1 21682162.2 33765745.5 25474840.8 23266108.6 21783080.4 29614784 29263862 16152677.1 15503408.7 34454230.9 22127964.4 36754310.9 33612737.4 20919058.9 23505267 2569548.6 23510355.1 6801778.4 35103632.5 25819100.9 19871316 5282033 26504808.2 13793596.7 20385486.9 18556963.6 14174250.7 19286060.1 661.5272_256.6 - - - - - 661.5272 256.6 4 662.2663_56.6 0 1832403.4 2846847.8 1943448.1 374169.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3848517.7 3210465 0 0 0 0 0 0 0 0 0 0 0 0 0 1153535 0 0 0 0 0 0 0 1397801.2 2189862.2 4077981.9 4639223 3158922 3076262.4 0 0 0 0 212111.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2314153.4 2423602.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2067617.5 1714079.7 4133049.9 4316850.9 3147423.6 2280913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2901736.5 293014.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2176818.5 1547853.6 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54244.2 92477.3 0 0 0 89749.5 0 0 0 72107.3 84469.8 0 0 0 0 0 0 61806 0 0 62026.5 0 38358.4 46958.6 203411.4 0 22736.4 0 61883.2 0 0 0 0 18144.1 33269.9 0 0 28463.8 0 0 0 0 0 0 0 0 0 47740.8 0 53984.5 48035.7 14329.7 0 46796.4 0 0 0 106267.3 77519.9 0 0 55034.7 64130.3 0 71022.1 0 0 0 0 0 0 0 0 0 200624.2 49964.2 0 0 0 0 0 57502.6 16070.1 0 0 0 77126.2 0 0 0 0 0 663.208_128.1 C02087 Tos-Arg-CH2Cl 2M-H Unique NA 663.208 128.1 4 663.2303_52.2 0 123628.7 124717.9 137074.5 0 0 0 0 0 0 294017.5 0 0 0 0 0 0 0 0 0 56587.8 0 0 249781.3 0 186256.4 143642.5 1307807.8 0 178428.4 70977.1 0 169704.1 0 1086084.7 115617 121261.5 70210.6 321384.8 131906.6 213597.8 121261.9 1058487.1 98113 95757.2 0 186802.1 0 145870.4 157093.4 376120.2 185582.6 136900.4 202903.9 0 105006.4 0 54556.7 0 0 0 87663.4 0 0 0 577834.5 0 506198.7 0 141620.5 189470.1 1178542.7 89845.3 0 275901.9 279282.2 86639.7 73263.1 74754.1 0 327598.3 9533.6 224156.8 57984.8 309719.3 78377.3 67866.2 0 181477.7 1246979.1 384845.5 202140.7 840608.3 42605.3 0 100479.2 618814.1 131237.6 136924 526368.3 363716.9 37622.2 47939.5 135145.3 0 0 543116.7 0 0 336645.4 747423.9 0 527468.3 76600.2 0 11631.8 364603.3 892527.9 84594.6 0 837920.9 870443.2 0 53282.2 191159.5 0 591313.2 0 4488.2 106519.9 4638.4 568336 474442.6 21606.4 0 1001048.7 817923 0 0 0 278696.9 197296.5 1384390.5 256789.9 482916.3 37091.1 466401.1 492791.9 717201.2 326993.6 140889.6 60608 1175666.8 243718.3 345852 0 5761.2 325027.9 1513221.4 0 68143 0 74019.8 72861.1 606241.4 635715.6 0 15482.5 385923.5 33130.6 19633.9 65962 210879.5 155596.5 97131 1343967.4 24338.8 33413.9 62065.1 121492.7 177413.4 568337.1 0 708777.5 481186.9 0 326136.3 28801.8 90370 6158.3 35810.2 0 40135 57956.6 46046.5 70780.5 463991.6 459808.2 448344.5 389034 176471.6 192905.8 0 0 151332.3 326554.3 141949.5 314157.1 178057 175427.4 0 0 0 199062.7 0 130890.1 178417.2 264088.4 0 162148.2 145538.6 126985.9 256815.7 298559.4 131366.6 140712.5 446082.4 126748.5 143622.4 425916.9 202937.7 2244565.4 0 174680.7 0 135639.9 187400.9 271419.1 0 222336.6 192944.3 220258.1 154693.1 254071.1 174222.9 375081.3 344238.9 663.2303_52.2 C08753;C09179;C17909 Bruceoside A;Resiniferatoxin;RTX;Cannabisin E M-H2O-H;M+Cl;M+Na-2H Multiple NA;NA;NA 663.2303 52.2 4;4;4 663.2761_168.9 148994.5 82321.6 143390.1 154645.2 147599.2 264859.6 162527.1 295576.8 141171.5 170770.3 282556.1 135439 160922.3 70141.3 146549.1 86856.2 136807.6 207038.1 250790.7 122434.7 72876.5 180651.7 152258.8 124748.8 92379.5 163102.7 153018.3 174097.9 186812.8 202536.5 158888.9 333937.8 141061.5 60011.8 112157.8 129090.4 136627.9 81675.6 87600.4 354056.9 91873.2 168939 163110.1 104875.1 190810.8 310442.3 99162.2 89967.2 151182.3 141192 110514.4 94505.9 133527.6 131608.7 279533.5 276250.1 163654.1 230731 173705.7 109452.4 135153.1 262400.4 254072.1 270572.3 136907.7 124791.7 148928.6 89899.3 178968.2 125050.3 238919.1 113143.1 92462.7 85038.1 131897.8 135792.8 76468.3 97156.5 112506.6 183696.1 326922.1 157869.8 115330.5 176436.9 205805.2 137188.1 208405.2 94909.8 131489.1 93530.7 125404.1 330406.7 102306.8 77782.5 182373.8 115458 337941.3 128315.7 119708.6 91183 79696.9 131089.5 132311.8 58295.2 183475 144854.1 168608.4 114498.9 143556.2 251793.2 125058.2 252500.3 150288.8 106945.1 182191.4 60715.7 140559.9 341290.3 335873.6 170137 94454 234499.6 173362.6 138192.6 116394.7 164140 155619 139385.1 133933.6 192738.1 55029.1 180983 169634.4 284179.6 147651.2 213571.8 129048.2 26159.7 152645.4 136834.2 220930.1 130754.2 107783 99893.1 294451.5 171996.8 161515.5 164530.6 80440.8 242726 189809.3 130810.3 357958.6 89682.2 192921.5 137752.6 106647.9 95746.9 139906.6 126007.4 98825.2 191867.4 123499.1 77267.5 139527.6 230246.1 110500.2 146925.7 149590.4 96780.9 80081.3 181226.5 114703.8 162448 124412.4 162782.3 137240.3 116354.1 123364.2 60377.7 176179.8 112598.9 127235.9 150030.4 133625.7 183298.8 381100.4 199187.2 85600.8 134093.3 171994.4 112871.5 349735.3 209583.9 241960.6 143654.8 195082.2 198092.9 104604.8 93033.6 120919.5 121692 86600.1 176442 123408.4 146614.3 136486.9 98873.9 224930.3 93610.2 103962.1 114270.9 154621.4 120391.9 173455.5 121387.4 367647.2 178093.9 134672 141180 146733.5 207710.7 126712.5 126221.7 176515 217977.9 243047.1 163768.8 103276.5 147322 150937.4 214265.9 115114.4 115636.3 447486.9 175103.7 177287.5 220192 114349.3 121074.9 99846.7 125287.6 133924.7 128126.9 120463.3 99971.6 312195.3 663.2761_168.9 C00541;C10062;C13660;C15387 Cob(II)alamin;Vitamin B12r;Gambogic acid;Piperazine citrate;1-Dehydro-9-fluoro-11-oxotestololactone M-2H;M+Cl;M+Na-2H;2M-H Multiple InChIKey=QDYKIIMTNDYRAM-FSANSEACSA-M;InChIKey=GEZHEQNLKAOMCA-XKZIYDEJSA-N;NA;NA 663.2761 168.9 4;4;4;4 663.4663_185.3 0 200347.7 151481.6 199396.7 0 0 0 0 0 0 208321.6 0 0 0 0 0 0 0 126356.6 0 0 0 0 82850.3 0 182965.1 178230.5 0 0 287916.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264179.8 260030.3 452046 280004.1 257487.7 227629.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213841.8 228128.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136402.5 130240.7 401012.7 371457.5 285553.3 261895.3 0 0 0 0 0 0 0 0 0 0 0 0 0 111974.7 126400.4 0 0 0 107511.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229120.6 302301.5 302873.4 140997.8 0 0 138532.7 0 0 0 0 0 0 0 0 0 0 129352.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277988.6 0 372885.3 305702.1 187254.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134587.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.4663_185.3 C04518;C05138;C05485;C06390;C07393;C13803;C15011;C15022;C15355;C15384;C15401;C15405;C18038;C18040 17alpha20alpha-Dihydroxypregn-4-en-3-one;17alpha-Hydroxypregnenolone;21-Hydroxypregnenolone;16-alpha-Hydroxypregnenolone;16alpha-Hydroxypregnenolone;Oxymetholone;Alphaxalone;Alfaxalone;11beta17beta-Dihydroxy-6alpha17-dimethylandrost-4-en-3-one;11alpha17beta-Dihydroxy-2alpha17-dimethylandrost-4-en-3-one;11alpha-Hydroxy-5beta-pregnane-320-dione;12alpha-Hydroxy-5beta-pregnane-320-dione;11beta17beta-Dihydroxy-417-dimethylandrost-4-en-3-one;11beta-Hydroxy-417-dimethyltestosterone;17beta-Carbomethoxyandrost-5-en-3beta-ol;3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester;7alpha-Hydroxypregnenolone;3beta7alpha-Dihydroxy-5-pregnen-20-one;5alpha-Dihydrodeoxycorticosterone;5alpha-Pregnan-21-ol-320-dione;Allopregnane-21-ol-320-dione 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=MASCESDECGBIBB-HNXXTFFGSA-N;InChIKey=JERGUCIJOXJXHF-TVWVXWENSA-N;InChIKey=MOIQRAOBRXUWGN-WPWXJNKXSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=UEWNVBNIVGLQPG-XQPUQHEBNA-N;InChIKey=USPYDUPOCUYHQL-WFYKWVHMNA-N 663.4663 185.3 4;4;4;4;4;4;4;4;4;4;4;4;4;4 663.5328_255.6 1919486.1 467648.5 1338826.1 1070139.2 782929 1186080.9 801267.5 874882.2 1355365.1 2957974.6 2619374.4 941993.7 1228812 698037 965693.7 1670688.3 2301097.8 1663995.9 1636508.1 2012181.3 1795510.8 983552.7 0 1271254.5 1653048.1 1402505.6 972739 1369841.2 1242932.9 1508703.4 1688919.3 0 1332121.2 1873396.7 1158917.2 1143904.4 1283699.1 1579173 618532.7 1544958.6 350669.7 1337183.9 1909723.9 1114596.7 1247420.7 1547552.8 1364963.8 1582552.2 1234550.4 762841.8 758202.3 1065169.5 803881.5 949111.6 1654844.8 1290538.6 2884890 1619279.9 1242888.2 1352559.9 1580390 1931444.3 909169.7 1061990.3 1571145.8 1869198.2 0 809525.4 1735282.5 1909473.6 1794017.2 2074749.9 905412.7 1487208.3 1544411.7 1194213.6 1043319.5 1000816 2064785.1 2374847.9 1179244.5 1250217.6 1534859.1 1020621.7 792860.4 334706.7 567907.1 894211.4 1329530.2 1179175.8 674888.2 1127429 1164642.6 1180671.6 1287173.7 1406432.3 2280811.6 1791825.8 1002814.4 696647 988472.9 1020142.1 1087230.7 930400 1967023.4 1154231.6 1656876.2 1190858.1 1949868.1 1903060.2 1022091.3 1010704.3 1520946 842654.8 2795619 785385.6 1860369.9 1359526.8 1595557.1 1317387 0 2118256.7 1205287.4 1520284.5 1525314.3 3154936.1 2053429.5 980716.2 1386869.3 1019834.3 692533.2 2157971.1 1744897.3 1501690.1 1207126.8 1121540.1 1002717.5 0 1376753.5 1497335.9 748323 1267863.5 555809.1 796797.2 1007864.7 1889445.8 1197407.4 1189794.8 896994.5 0 952789.5 1562966.9 1236966.6 740693.1 2266202.4 1471343.3 1974437.1 1278599 1468830.8 1385537.4 1004335.8 627210.1 1259338.7 2235109.7 1683610.4 2265972 1625569.9 1488328.4 1091926 877671.8 1506473.4 479163.7 859170.9 1624465.8 1857506.6 1116159.1 2022903.4 657453.8 2417609.1 1005380.9 1392088.6 809518.5 1426407.3 1704381.8 2310696.8 1270305 1146076.5 967020.8 809528.3 1387752 350367.1 1094610.2 1576882.8 1898993.1 2064193.4 834870.4 1115680.3 1599358.5 699893 730965.2 735080 1191075.5 1882433.1 1490563.2 1136724 1251539.1 1333478.9 1064949.5 915857 1142712.4 1213870.3 1598940.5 1770778.9 1186055.6 1248013.4 780928.3 2328511.2 1764158.6 1235096.7 1276281.6 2159057.9 1719696 1251586 914363.2 1826426.3 2042454.4 697418.5 1088735.7 1979237.6 1520426.9 1902256.5 2304072 1286804.5 1583943.2 0 1139932.5 347258.5 2736104.4 1226117.1 1242237.1 379229.7 1488587.7 534397.5 1469116.2 1628920.5 896458.3 1068217.4 663.5328_255.6 - - - - - 663.5328 255.6 4 664.2354_53.1 0 0 0 0 0 0 0 0 0 0 213303.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33768.3 454841.5 0 89438.2 0 0 26455.4 0 362715.6 222022.2 0 0 180716.8 113796.2 131038.5 0 274386 0 0 0 0 0 78075.9 201326.6 76445.3 145777.2 0 0 0 0 0 30056.6 0 0 0 0 39594.9 0 0 312957.3 0 96530.6 0 0 0 242493.8 0 0 0 75820 0 0 0 0 92680.9 0 172686.5 0 120041.1 0 0 0 0 170275.9 207091.5 100923.8 268185.4 0 0 0 426166.4 0 0 127018.4 110804.4 0 0 0 0 0 156596.5 93588.7 0 60118.4 334644.1 27732.2 134221.4 0 0 0 118470.9 166083.3 0 0 294693.9 307029.8 0 409557.7 26465.2 0 179570.6 640239 0 116534.2 76295 238632.2 68668.7 48034.9 0 350250 185552.3 0 0 0 52626.6 207761.4 530588.8 51900.7 152820.6 0 93640.8 106458.1 255390.6 62312.8 0 0 281922.5 63099.6 74018.2 0 0 171777 716247.8 0 0 0 0 0 185558.5 248370.2 0 0 97348.6 0 0 0 212698 64784.2 110316.6 500174.3 0 0 0 0 171116.7 121758.8 0 199905.8 90495.1 0 116239.9 0 78369 0 0 0 130053.7 0 0 0 274942.2 125966.5 86591.6 52242.6 469347.2 0 0 0 0 0 0 0 0 0 0 0 0 101969.9 0 0 0 0 0 0 0 0 0 120002 0 0 64628.8 0 0 167427.9 0 463684.7 0 0 75385 0 0 0 0 0 0 0 0 0 0 145527 0 664.2354_53.1 - - - - - 664.2354 53.1 4 664.2801_169 40707.9 91292 99372.4 48998.9 72591.8 159998.8 99743.1 168814.5 45439.8 43914 111356 35115.1 83637.2 127748.8 59201.3 28747.7 32943.1 124793.5 122071.2 62668 31298.8 75320.6 92316.5 107749.4 277376.1 48796.4 46542.2 100656 50701.7 81036.5 40109.1 196687.6 89851 57765.7 86474.3 91458.6 36223.3 50339.8 48730.3 176194.1 55687.7 47893.8 153323.5 42052.6 48389 190554.5 64337.5 20403.6 93588.6 91269.1 40584.1 47444.6 70822.1 43516.8 181500.6 182932.8 45362.9 78941.7 139444.1 26674.8 34640.5 185454.3 158876.4 185628.2 87054.3 109206.4 89528.8 46916.6 71549 32108.1 147930.2 106657.5 36406.7 23040.7 90995.3 87094.9 29888.6 30918.1 40713.2 52092.3 210669.5 44271 65289.8 94221.8 139657.9 59893.4 138040.9 45743.7 36441.7 60936.3 49619.5 209490.1 49913.5 56098.7 66976 76246.6 142508.2 77512.3 50650.2 34565 74895.8 57059.4 55105.4 59185.6 57581.2 43492.4 70263.1 71385.4 104022.5 111151.6 122976.1 66540 73257.1 0 62391.8 46425.2 66432.4 119963.2 90255.6 50570.6 80970.7 66526.5 59684.6 54301.7 76325.8 44792.3 108434.8 71074.3 76409.7 65185.7 0 100247.6 129332.9 68834.8 66508.3 90098.5 0 284313.6 52226.4 77508.1 99011.5 45601.3 55169.5 61335 342762.7 74756.7 77062.7 90319.4 72138.4 0 105347.8 74690.9 72550 0 140418.5 76409.2 54275 52108.9 34755.8 62564.4 283355.3 36851 56110.8 56812.4 90371.2 0 40016.4 57193.6 181121.7 42938.2 58351.7 41104.6 0 57090.7 86228.7 117105.9 60909.3 45172.2 0 0 120966.8 107491.9 55093.3 88907.9 126351.6 68225.8 136642.6 65449.1 63170 27331.6 37133.3 34039.7 84932.4 77882.7 49042.6 0 196611.5 213291.4 91210.5 0 36647.6 60375.6 35495.2 73033.3 38628.5 0 48926.1 70403.8 171206.8 11745.8 44379.1 27380.3 101571.6 126829.5 66845 19839.6 113875.1 122360.1 43456.2 72079.8 42798.9 39956.3 102405.5 89217.8 67080.1 159786.9 169895.9 47712.9 56553.5 262399.3 37609.3 63257.5 76398.6 82359.5 101187.5 16547.9 105256.3 95810.5 60781.8 0 105127.2 162575.2 59415.3 118548.5 74771.4 128976.5 162633.2 664.2801_169 C14727 27-O-Demethylrifamycin SV M-H2O-H Unique NA 664.2801 169 4 664.382_235.3 1097759.9 875057 881368.9 873295 332437.4 217486.3 1037882.7 902401.7 474167.2 26130.1 2496569.3 487688.5 935194.6 408735.6 325910.2 598079.4 500669.5 0 397517.5 167872.4 0 78965.7 237294 558844.8 93713.6 794140.2 724362.1 1354961.1 0 778329.4 389864.9 344013.5 0 66002.3 917922.5 498695.5 124934.2 193528.6 523622.1 794467.8 491275.3 11611.2 0 0 0 161720.5 0 329177.6 516828.7 530578.8 587414.4 508979.1 1138281.4 961283.8 550312.4 467806.1 0 207896.8 0 0 292612.6 427721.5 108508 346033 227127.4 1722802 540557.9 0 0 0 0 0 1016443.5 756527 1129949.9 742388.1 256260.8 0 929292.3 0 489727.2 0 169542.4 0 275474.4 665707 975037.2 0 0 0 0 0 0 0 0 0 0 320745.5 0 0 276085.5 601217.2 253096.1 0 0 0 0 414925.8 0 0 1829985.5 2306937.7 0 209776.1 0 0 179787.7 503349.4 189735.1 0 355891.8 237182.5 264410.7 244174.9 0 289380 339222.4 0 0 0 206262.3 0 368186.1 238104.3 0 0 0 0 241324.4 0 288723.6 421258.4 0 0 322806.7 558688.5 468428.5 373993.2 401239.4 0 0 0 823379.1 196858.5 0 0 0 0 356960.8 0 394014.9 0 278626.2 1111618 0 335778.8 0 0 611627.6 0 0 0 0 0 0 420173.9 0 395590 0 748282.5 0 614063.7 0 107305 0 0 398041.3 897599.5 601766.9 351558.9 153558.5 350652.2 147621.1 0 0 423745.6 522805.3 0 0 0 266384.5 0 0 0 1985208.3 361463.5 396531.9 316310.5 0 0 373204.2 304383.9 0 309985.6 215079.1 310094.5 0 337466.5 0 0 357042.9 325130.1 289162.3 0 0 305052.5 514018.7 421923.4 650405.4 0 0 0 0 571381.5 0 317525.5 400571.1 378618 475811.9 533238.7 271630.5 867122 0 562796.4 840960.6 219599.4 0 664.382_235.3 C13898 1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine M-H Unique NA 664.382 235.3 3 664.42_221.1 304601.9 76517 124965.1 0 0 0 0 0 0 0 2868089.9 151542 114578.3 271895.3 0 0 0 0 0 0 0 0 0 0 0 0 0 276398.6 0 1521045.3 0 0 491609.4 0 0 338048.7 269091.4 0 0 0 0 189277.5 82484.8 510334 279748.8 178545.2 147313.5 0 0 105862.6 64246.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1699562.7 786703.4 0 0 0 0 0 0 0 247022.3 0 0 0 0 0 12941.9 0 0 0 0 324959.2 313313.2 0 0 0 0 0 604533.1 0 0 0 0 0 0 0 0 0 0 360287.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218277.6 0 0 0 0 0 0 0 0 0 0 0 0 0 597809.5 0 0 0 0 0 506807.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258178.5 0 0 0 0 0 0 0 0 0 0 112715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210098.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664.42_221.1 - - - - - 664.42 221.1 4 664.467_184.5 0 273551 236819.8 242244.1 0 0 0 0 0 0 1066408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213896.6 235671.7 0 0 331193.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237005.4 232224.2 255169.4 409662.5 325878.9 72247.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183601.8 345389.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255928.7 233080.8 592539.3 524749.5 183159.4 284859.3 0 0 0 0 0 0 0 0 0 0 0 0 0 102989.6 135720.8 0 0 0 105278.2 0 270813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270153.7 0 0 0 458187.3 360198.6 528868.5 579186.8 273406.3 260028.2 0 87257.2 0 0 0 0 0 0 0 0 0 0 94408.7 0 0 0 0 0 0 0 0 237241.4 163723.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488530.9 417915.3 414698.7 514327.1 236715.8 229433.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208423.4 249652.4 0 0 179107.8 0 0 0 0 0 0 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0 0 111396.5 134269.3 318851.4 73300.6 180871.4 0 82379.1 0 110772.1 120783.3 210031.4 88176.1 98661.2 77777.3 163291.6 186367.8 247696.4 171010.4 533588.5 115592.8 0 0 113215 59785.4 243664.8 151471.4 107208.9 74984.7 118053.3 289904.6 233206.4 206775.9 177826.7 75657.4 92985.8 145770.9 376235.9 0 73368.3 72069.8 49030.5 0 0 0 308880.4 672.1379_188.1 - - - - - 672.1379 188.1 4 672.2692_247.3 0 117072.5 90288 79774.1 214248.5 116603.4 105363.6 116454 115997.6 118309.5 0 97017.9 119413.1 175385.9 143845.9 157849.2 125593.2 154854.2 81083 147697.9 144680.8 98914.6 121516.5 0 173934.2 0 0 807519.2 151171.4 118089.2 143890.5 128958 124668 190453 1028391.2 105592.7 700794.1 0 98894.2 138197.1 260320.5 0 184056.9 0 57842.2 257934 0 175226.5 0 0 0 0 0 0 717268.4 78596.5 67051.4 137938.1 187822.1 96330.2 78641.2 124121.9 0 295395.1 462582 95117 0 65020.6 104179.2 145509.6 173577 0 613233.7 123375.2 0 33605.5 148199.5 922382.7 98315.1 130681.1 117640.8 131315.9 105721.6 324026.3 0 64018.2 51575.1 78014.7 380596.5 0 92486.2 302156.1 55019.1 137767.3 0 144906.5 0 0 0 109708.6 0 0 0 54379.1 101225.3 0 309084.7 0 123107.3 0 34589.6 767896 117094.9 159528.6 0 0 0 0 0 43811.1 0 0 0 0 0 0 0 0 242371.1 0 0 0 0 80041.2 0 0 0 0 139162.7 145796.7 256943.5 0 77719.3 0 0 0 431509.9 0 0 592615.7 0 0 0 115369.9 139919 0 482671.4 0 0 0 0 0 0 70428.3 0 199082.9 0 0 0 0 45392.5 0 0 0 0 0 0 0 0 0 9824.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240302.7 0 194360.5 198788.3 0 0 0 0 0 123463.4 0 122605.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672.2692_247.3 C04806;C10606 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside;Maytansine M+Na-2H;M-H2O-H Multiple NA;NA 672.2692 247.3 4;4 672.3136_198.5 0 197375.3 268316.3 224975.9 0 0 0 0 0 0 0 697090.1 0 690571.2 0 0 827945.9 581991.2 0 0 577122.3 0 0 0 0 111951.6 106815 0 0 408884.4 722390.3 0 0 566792.3 0 0 581392.2 552240.2 0 0 0 0 388885.2 0 0 0 0 0 196641.4 180479.2 0 844735.6 116026.5 123711.7 0 0 0 0 0 0 0 0 0 0 0 499978.9 0 608453.8 0 0 0 0 0 0 158569.8 139041.4 0 0 0 0 0 0 639918.8 0 0 0 0 219933 0 335629.9 0 0 0 0 0 0 904993.3 287655.9 307964.9 658233.8 167350.6 112377.7 66931.6 627669.9 0 0 0 408874 0 202636.9 0 0 0 0 0 609392.1 370226.6 1220146.2 730592.3 291992.4 281420.3 1563795 0 216387.1 222331.4 390873.8 0 0 0 328120.7 534386.4 248152.3 775381.4 798431.2 123730.2 0 444620.6 0 0 929143.7 445667.5 299123.3 246469.4 330362.8 1217313.5 0 420129.1 103856.5 0 335137.4 482980.3 540279.4 55976 435046 64455.7 869491.9 594198.9 402334.8 298387.8 1239436.5 369661.2 116833.1 0 0 979787.6 0 78373.7 0 0 525737.6 312255.3 97211.5 178319.3 159241.4 242612.4 520577.9 0 942591.7 340847.3 0 0 593189.2 0 315583.3 86590.5 361410.9 1642203.7 328765.9 284288.4 1002941.1 410242.6 202175.9 682476.9 149983.9 1480111.5 779462.2 613381.4 83591.4 0 514496.6 319729.8 315253.4 777107.5 0 0 1215235.8 91203.4 90413.4 0 0 108366.6 0 0 0 0 148417.6 0 181724.5 44422.6 0 932713.7 374925.3 181172.6 79096.9 1154694.3 0 180084.7 584070.7 343012.4 1074274.8 182722.8 302911.2 307327.8 583492.4 0 142328.9 217997.7 1399487 632707.7 184438.9 1054629 0 474228.5 274652.5 281619.8 0 1007995.5 672.3136_198.5 C13167;C14054 Dihydro-alpha-ergocryptine mesylate;910alpha-Dihydro-12-hydroxy-5alpha-isobutyl-2-isopropylergotaman-3618-trione monomethanesulphonate;Dihydro-beta-ergocryptine mesylate M-H;M-H Multiple NA;NA 672.3136 198.5 3;3 672.6426_23.4 0 1215722.7 1958008.7 3357695.9 1526142 1281498.1 3156881.7 3587761 1229493.6 1691322.6 1495485 2031471.6 979455.8 2409286.3 1244653 2723654 1906717.4 2322529.7 2416163.6 2452789.2 1514783.4 1426266.8 1151294.4 2764486.6 2067076.7 2984350.8 3829616.1 2299575.1 2747815.8 2056212.9 3146671.1 2470804.5 1895282.1 1033103.7 781862.7 0 1510477.5 2503220.5 1480381.8 1941993.3 2749878.7 1322052.1 2999163.3 0 1792679.6 980018.3 2164485 2414070.8 2963065.6 2209215.3 668996 2241881.8 2199244.2 2623852.5 921883.7 2932953.4 613030.7 2409679.1 1733233.1 1518909.1 1746023.5 2856725.9 1610993.5 1025633.1 2541509.9 1264479.2 1384793.1 1991203 1949179.4 2120736.2 1727404.9 1976404.2 511024.3 3339685.1 2723225.6 2174035.5 1135947.9 2672650.4 4315380.2 3714015.6 1827439.2 1495105.1 1530141.9 1845930.4 1916660.9 1652767.9 2484100.3 1746106.3 2076616 2371099 2139844.7 1640630.7 1701750.8 2796065.2 0 2102516.5 2822557.5 3303349.5 2952064.2 1098480.2 1380906.2 2491170.4 2753964.4 816835.2 1864226.7 764073.6 1414277.7 1896666.1 710162.2 1157042.8 1547450.3 0 2420142.7 2028682.5 2001491.5 2506831.1 3207452.4 2058084.5 2055300.3 2099370 3703416.5 2747621.9 2122500.1 3468072.9 2849417.4 2168170.3 2079262.5 714797.3 759398.3 2039193.8 1846786.5 2792275 2389584.7 1224315.6 1576045.9 2734921.4 1998576.9 0 1584124.6 1753972.8 2759305.3 1597192.4 4061260.6 0 2472122.3 1792626.1 2592637 2259833.7 1256142.6 1682628.3 3401176.3 1823212.5 1491501.9 2676903.3 1630523.5 2379476.4 1326502.5 1417904.6 2427055.6 676828.8 2572854.9 2117705.4 2311821.2 2834045.5 3732207.7 2866759.3 2148969.4 1997949.2 3248273.2 2517538.8 0 1871743.5 2627896.9 2280344.4 1581414.8 1134662.7 1542769.6 2019120.3 2660406.5 2875251.3 2157495.1 2219292.2 2525294.2 2001819.3 1697567.3 3288754.6 1370292.1 1292190.6 2313517.2 2066333 1950786.5 829341.1 209555.4 290381 2281834.7 1688514.7 3221927.8 2662253 1864469.2 2940738.7 3297362.3 1842843.9 2839771 2472977.5 1220334.1 2581518 1332587.8 3436600.5 768273.9 3122070.7 730887 1284296.4 2274632.8 2716920.2 1843094.1 2157778.4 2360859.7 0 3182000.9 1711116.7 2797984 1396883.4 1228404.5 1420099.9 0 2025247.9 0 1093544.8 3009180.6 1460175.9 2274986.1 2868167.6 0 2301048.8 0 2777013.8 1019904.3 259093.2 2492366.1 2271258.4 0 2340171.7 2073037.9 2070899.7 2345984.6 0 2202131.8 672.6426_23.4 - - - - - 672.6426 23.4 4 673.2257_53.5 0 0 0 0 364157.4 153802.1 168566.6 93015.8 276861.1 421572.1 297950.9 252754 431028 352063.3 391582 143034.1 347952.2 553965.5 319145.3 214238.9 392898.5 283989.5 185272.5 259397 248418.9 0 0 0 293533 97825 303141.9 62201.2 214712.1 386076.9 479773.2 245518.4 147323.4 125504.6 91695.4 530944.3 296439.2 286007.2 558608.2 72760.9 374931.9 228133.6 169760.2 20104.4 0 0 0 0 0 0 207651.8 285458.5 269783.6 300519.8 445069 61671.4 203142.5 180228.2 351798.9 252006.3 379941 387592.5 216867.7 70243.4 422413.1 330004 143048.5 124900.8 169414 252264.7 0 0 200545 291042.7 531564.7 280946.4 394533.9 245459.2 246135.3 52371.4 434707 214484.1 414101.7 223334 154661.3 70865.5 193563 348766.5 0 259783.1 161989.7 563680.4 450716.7 0 0 0 0 0 0 222885.2 345258.2 270741.9 325322.4 211064.9 205519.1 281713.4 450983 224208.6 771779.9 195787.6 282848.2 217983.4 318292.3 217797.5 382903.3 141453.4 717742 310193.4 198792.2 0 252550.8 327142.3 299642.7 107568.1 205173.5 134970.7 159324.5 441090.6 313469 238661.2 244705.9 418155 329639.5 0 164233.5 96944.5 142998.7 376228.8 412200.7 88031.1 255605.9 548605 217134.3 218039.9 0 0 0 0 183803 338132.3 421779.6 204994.2 125002.8 201332.7 0 269722.8 311797.2 210477.9 158683.5 154298.8 528806.3 461627.6 241791.1 124848.3 144014.1 174288.3 183839.4 163510.5 500849.2 0 0 623873.8 144106.6 305943.4 477712.1 307282.2 233548.6 214534.6 169086.9 526405.8 259766.5 162472.1 443463.5 72899 333728.5 98976.3 238085.1 152865 293649 329046.7 536588.8 231510.8 0 149827.2 0 0 967358.2 0 348333.1 173355.7 327166 327562.2 193313.7 252613.4 270470.9 132389.9 197828.4 163811 247161.6 278685.3 207657 241154.3 414752.8 440262.1 175617.9 282057.7 495029.5 224177.8 0 0 207237.4 162344.5 282264.5 117350 203714.5 380527.3 436011.2 175715.6 133605.2 189925.4 0 204536 308908.1 265751.5 251320.5 193585.6 150337.4 370504.5 320466.5 0 0 0 0 673.2257_53.5 C04886 alpha-N-Acetylneuraminyl-26-beta-D-galactosyl-14-N-acetyl-beta-D-glucosamine M-H Unique InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N 673.2257 53.5 3 673.3472_289.4 2715011.7 1910247.6 2479429.6 2199078.1 1942139.7 1856532.7 1328031.7 2259987.3 2816666.6 3995221.3 2420763.7 2320600.6 1970270.3 2630675.1 1450323.5 2655066.2 1606226.2 2860193.2 2627903.3 3165835.7 3369855.9 1247857.2 2128630.2 3283513.3 2292335.5 1859877.7 1563689.3 1801628 2356489.1 875079.3 2386618.7 2931472.1 2873320.4 2302276.9 2304810.5 2256189.7 2881299.6 2739562 1058082.4 1852225.2 2247575.7 3769913.4 4430487.9 2630203 2816428.4 3375851.2 3761844.8 2154132.2 1414213.7 1279892.6 1289703.3 1368736.7 1946979.7 2236161.3 2428404.8 2538505.8 3238248.5 2777264.8 1383945.8 2444095.5 2311786.3 1950304.3 1668974.6 1115936.3 1419728.7 2913991 1962850.7 786559.1 1916651.4 2372749.3 3041953.3 3201238.5 1925926.6 2182811.6 2681897.9 2571050 2095903.2 3057366.5 3120514.1 3128238 1291934.8 1897881.5 3452997.1 1733899.8 2966989.3 1282629.5 4430633.3 2685037 3437595 2174138.7 1569354.3 3921043.8 2249968.9 2855927 3023133 2770269.6 3492719.9 2318759.2 941562.8 2547029.3 1731820.8 2489251.8 2046037.7 815481.8 2125900.8 2346765.9 2546915.9 3154452.7 3398463.5 2863998.9 1857762.1 2699020.6 2755302.2 3044136.4 1754451.1 965052.7 2898577.6 2690353.6 2848375.1 3156528 781603.2 2731668.9 3240771.4 2871608 2700106.3 2795574.1 2915631.2 1896576.4 2795290.9 2966843.8 2214519.9 3304967.1 3753199.7 2768777.6 3239524.3 1408178 1744489.1 1406741.8 3239968.6 3373541.9 2947919.8 3074383.4 1386239.6 695994.8 2991459.1 3410859 1762804 2069177.4 935298.2 1742629.8 3557749.1 2568481.2 249277.5 1386669.6 1117787.2 3032078.6 2769910.3 1424621.3 1546020.3 2778323.1 3149160.9 2206657.4 1628520.7 2228420.8 1933383 1294505.6 2567178.8 1916009.1 2769585.7 2427747.8 3366989.6 1629733.4 1665051.4 2266246.9 2002309.6 2400316.1 2572224.9 2630466.7 3033504.1 2155862.4 3603416.9 3830364.2 2885049.7 3165059.2 3157364.3 3204731.2 3202342.5 3138740 3086433.2 3234285.5 1337042.7 3168228.5 1573939.8 3170121 2593543.3 2284458.4 3603003.4 2599268 950836 2457516.8 2374472.8 3113398.1 3582009.4 2737315.5 3567209.4 2174934.6 2508275.8 3030975.4 2498785.9 1990151.3 1990158.9 1569105.1 1284212 1734582.4 3060201.7 3046493.6 2927747.7 3107942.5 2854250 1364325.7 2833852.4 2531871.6 2020058.6 1506572 3885427.9 2443244.1 2180388.8 3388800.9 2575721.5 2011222.6 3633911.7 3703193.1 3176371.3 3343801.8 2159778.4 2350350.4 1471314.9 2971768.3 2619776.9 2132523.8 1830696.7 2791284.1 365161.6 1084097.8 3502378.4 882985.3 1329278.1 673.3472_289.4 C02993;C11258 Kyotorphin;L-Tyrosyl-L-arginine;Bitertanol 2M-H;2M-H Multiple InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N;NA 673.3472 289.4 4;4 673.5257_248 637651.7 433944.2 380007.3 473483.3 713850.4 132908 66602.6 589816.7 446502.7 864195.9 414582.3 141473 378285.8 309234.4 326294.4 240161.9 391273.1 529045.2 652118.7 686093.8 1221291.6 325062.9 54256.1 974407.5 502684.6 0 285435 251753.2 395486.9 421976.5 506211.4 267469.7 425684.1 477169.1 0 301308.6 636454.8 379209 0 928676.7 0 456729.7 1336775.7 600737.8 1109094.9 112193.8 705479.9 347296.7 522308.8 434324.4 594053.8 419226.1 417273.1 261385 435538.9 337424.3 851355 1214449.1 230394.8 545772.4 895279 1108533.5 98364.4 558806.7 864526.9 589532.8 0 202186.7 457473.7 973141.6 834376 797057.1 392348.3 506536 239788.5 324047.9 0 327363.2 684252.2 1039308.5 569928.4 463281 544263.4 302183.8 149054.7 0 358232.4 80113.6 1064165.3 580429.5 63191.4 177035.5 511139.2 363016 735759.1 797827.3 597921.7 301640.8 303484 243630 442372.6 412367.8 156536.1 49957.4 978521.9 562601.7 604621.7 508550.7 575383.5 886927.8 107677.9 784409.1 744049.5 412468.1 493773.9 488924.9 1027046.3 793548 689092.9 255090.2 0 308173.8 393687.4 0 1148017.8 574269.3 313347.2 93127 643823.8 223144.4 0 675031.4 939469.7 596818 145708.4 619564.4 277102.7 253608.3 782146.1 494989 0 440288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548055.4 468610.8 460353.1 408381.1 206650.4 141875.8 0 426899.8 327497.6 0 615178.4 348560.8 1090658.4 323700.6 1022287.7 0 686058.1 0 124465.1 381211.6 405440.8 942839.7 442868.5 914694.4 327542.7 725125 1158984.9 910868.2 684316.7 347206 672053.8 93024.4 107857.9 419799.6 0 310935.6 130739.2 614822.7 577149.5 187757.3 0 0 0 0 491463.4 0 432493.1 466311.2 229342.3 214585.9 491261.8 321686.1 337701.2 727931.6 176218.9 228790 481555 0 428740 380814.9 1823932.4 362374.1 695766.2 468194 632624.1 664321.6 174894.1 1022938.6 427940.6 451338.9 566173 258844.9 729894.8 562422.5 760708.7 270834.1 321897.2 442062.7 0 329636.7 0 730717.6 733961.2 335309 0 404037.4 650692.2 0 0 0 221255.3 673.5257_248 - - - - - 673.5257 248 4 674.0421_34.1 0 7445768.3 5334987.6 6832162.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4316714.5 4740803.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4042900 3280268.4 6171867.8 4596152.8 5682159.1 6076419.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4656746 4782771.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3837989.8 2944564 6271171 6487073.5 3051403.4 3987242.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6038505.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3908695.5 4312327 3713400.1 6522548.2 3494169.1 2485361.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4523773.5 3942967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4204892.1 3819580 7378964.6 5456527.4 3124576.5 3468186.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5299121.7 5254117.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4778735.4 3299104.3 6492239.3 0 674.0421_34.1 - - - - - 674.0421 34.1 4 674.2296_53.7 0 0 0 0 128524 43740.3 96129.1 0 92794.7 137727.3 0 125587.2 187404.8 103312.6 123643.5 0 97393.5 299230.1 180558.7 60954.8 87221.3 126925.2 79566.5 65229.5 85440.6 0 0 0 81157.3 0 190022.6 0 109524.6 104552.6 191961.3 53142.9 0 116625.2 0 245965.9 80229 160614.5 236685.9 60131.3 189859.1 0 0 0 0 0 0 0 0 0 141955.8 176967.8 101393.9 0 38261.9 0 0 117699.9 205753.4 138370.1 0 89608.7 121501.1 0 214258.3 181546.4 0 0 95090.3 130658.7 0 0 89854.1 39928.8 79567.9 62481.9 103024.4 127052.9 207139.9 0 132452.9 68195.8 160530.4 148845.4 0 0 0 216826.9 0 0 0 156642.6 169781.8 0 0 0 0 0 0 70035.9 142606.6 100528.3 122380.3 48890.2 127614.9 96544.9 143955.8 124353.3 285171.9 73887.6 174640.8 109678.9 68307.9 117267.7 129659.3 116068.4 262460.9 97468.8 67533.4 0 57597.8 125620.5 214867.1 284905 53712.8 84431.9 0 168684.7 117695.1 60337.1 107360 226953.8 147577.7 0 0 0 56505.8 91250.2 173903.9 170257.6 164578.5 205142.1 0 0 0 0 0 0 0 133281.9 140663.7 0 0 0 0 0 147128.3 128943.5 0 0 299020.3 111084.4 145209.3 0 83955.1 0 0 0 251218.3 0 0 164030.6 0 45554.1 176959.7 88978 0 59304.2 58744.9 82032.7 0 0 149459.4 0 102634.7 47877.2 0 0 179993.8 145267.3 137709.4 98445.1 0 0 0 0 0 0 103051.6 0 198461 154974.2 108843 100255.1 218820.4 0 0 0 99412.2 76071.7 47984.2 137459.2 113156.5 197959.6 0 181204.7 158493.3 58277.4 0 0 0 114155 106976.3 0 36848.4 120406.7 232381.2 0 0 0 0 72715.8 75906 87037.3 0 0 83721.7 199078.7 263932.9 0 0 0 0 674.2296_53.7 - - - - - 674.2296 53.7 4 674.2908_196.8 771622 337849 362889.5 389371.8 376054.1 392988.7 371688.9 628454.3 375759.8 297152 422235.8 298590.5 361903.3 393908 471601.6 389604.6 326465.7 722068.9 375388.1 472718.1 220766.5 326248 484489.7 411437.4 453105.6 358580.7 360743.1 206233.7 232710.9 230059.8 355732.7 589938.7 308427 154322.6 427387.1 273923.5 309092.2 309172.1 375853.9 391237.5 243062.2 383125.9 314810.8 380251.3 338621.5 364021.1 455633.1 374716.9 304405.3 277227.7 499627 425258.5 427761.9 409468.4 506308.1 587806.4 448709.8 479741.7 338472.5 260267.2 535779.5 572602.3 512650.1 441726.9 548840.3 458798.5 324527.1 277134.8 299773.7 480606.8 312039.1 397248.9 89412.7 276331.7 428786.3 474143.7 425657.2 205423.4 478873.9 307830.9 382214.4 229656.4 156449.2 365606.3 446355.9 411185.4 410732.7 220424.9 279781.3 350342.5 455670.8 370840.9 301026.4 325815.6 235330.8 333476.3 289928.2 242214.1 321621.2 332717.5 297821.2 254508.8 375533.6 258882.5 732095.8 501466.7 352181.2 435522.4 536449.2 456001.3 270513.1 364099.9 378527.6 322527.4 537060.7 288410 393668.4 322534.6 401819.8 146720.6 416050.5 234225.5 292706.2 284581.9 152132.9 475971.9 406899.8 418299.4 242924.5 551635.9 229917.4 337694.9 389467.4 316259.8 0 349798.8 364231.8 0 0 519530.8 404436.9 0 0 0 0 444455.6 306895.7 274661.1 411251.4 0 362513.5 422749.8 0 0 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1241178.3 22301.2 0 923167.2 39643.1 16720.9 174246.8 0 0 406582.2 430595.6 247008.9 1775845.5 753287.6 24966 65416 0 19564.4 33328.8 0 28566.1 32572.7 666637.3 303580.4 24300.9 17255.7 15249.3 0 0 0 0 0 675.0034_18.9 - - - - - 675.0034 18.9 4 675.294_196.3 474884.6 398140.2 387631.7 448099.6 39598.6 95349.7 185024.9 122976.2 0 100711.2 69908.3 93787.1 255534.3 85339.4 137398.1 82594.4 84721.8 98006.9 293.5 43106.5 87920.2 34789.6 48756.5 13727.3 36174.3 325583 227733.1 0 40119.4 112269.1 60062.1 447644.9 0 604237.9 78843.5 0 0 392281.8 128328.7 38716.9 81291.9 154346.3 38519.4 128371.8 59096.7 17215.7 168546.4 33723.5 294034.9 350438.6 277925.3 126986.3 175011.4 158521.4 82543.8 85840 82461 68232.5 47550.9 44873.4 63453.4 99862 107497.7 83591.1 72456 212887.8 228653.1 0 0 301929.6 85594.6 108798.2 0 180643.5 155516.2 166484.8 63751.2 0 117039.7 94857.3 45515.8 0 259545.1 83117 1408825.1 87985.9 0 0 42612.9 0 66133.3 0 49990 0 0 102172.9 161752.2 0 0 161769.7 0 0 0 0 58097.3 78416.1 40553.5 0 74374.8 79572.9 0 0 0 0 35350.3 71014.2 621136.1 0 0 0 0 0 50947.9 0 0 56860.6 0 815120.5 0 115391.1 582056.7 0 31056.8 47397.8 0 0 169819.6 0 0 54833.9 0 0 93838.6 0 0 75412.4 0 0 0 0 0 0 0 0 0 0 0 0 0 44351.3 0 0 283495.3 0 0 0 5085.4 0 0 0 0 0 0 0 0 0 0 190468.8 0 0 0 0 0 0 0 0 0 0 0 0 196422.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66301.9 0 0 0 0 0 0 0 0 0 0 0 0 25816.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329711.2 675.294_196.3 C10264;C15059;C19333 3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid;224-Trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate;Aziridyl benzoquinone;Benzoquinone aziridine 2M-H;2M-H;2M-H Multiple InChIKey=DFMCTODOEICLEB-ZRDIBKRKSA-N;NA;NA 675.294 196.3 4;4;4 675.5425_272.1 1541907.2 612143.3 690874 537379.2 793060.6 684794 0 785322.6 1011871 1338156.7 1265981.8 719011.3 964887.1 480535.1 1075492.6 898639.7 947353 1075831.1 1092209.1 1561598.3 1369495.6 0 0 0 1171882.7 608462.9 451288.3 937289.4 1173488.2 1116422.4 1178578.2 701562.5 1124238.6 998206.8 0 1056750.9 0 1517371.5 0 1699163.5 0 1538423.3 1927401.5 1400327.5 1426133.6 780683 1000553 860560.1 1046559.1 830168.4 808883.8 719268.7 1097519.5 759664.8 1679780.4 931225 1794514.5 1489100.9 1103180.4 953971.1 1599834 1386140.4 822612.5 1403075 1892518.8 1439295.7 0 941325.2 1127184.7 1342266.1 1320648.4 976906.9 432664.3 918729.8 1320992.3 730958.4 692827.7 1020158.9 1462142.9 1418246.3 1118180.5 951185.5 1140060.7 1095695.7 412949.5 0 1052980.4 741900.3 1061739.5 1018302.7 846221.5 965704.7 864848.3 823435.7 1342124.9 958556.6 1541546.5 666310.8 659759.4 494478.2 725406.8 871950 688091.8 1101206.3 1033556.3 1014451.4 1425632.8 1271670.3 1071234.6 1323748.2 1003815.8 1469255.9 1433139.2 967310.6 1787645.3 713537.2 1483849.9 1023351.8 1175371.6 789533.3 0 1266054.9 1198214.2 643343 1024352.1 1406763.9 841061.9 1166504.5 1488822 633415 0 1058263.6 1469428.5 1564388.9 789188 883666.7 1317639.3 276822.9 1193109.8 1507172.7 974095.6 1257660.4 479664.5 0 0 1164306.5 468142.9 695083.5 440257.5 434481.9 705481.9 741961.6 798181.6 808258 0 1152975.5 1138957.3 1561414.3 999564.9 1287452 834190.8 1003056.1 638011 1708239.7 1181090.4 276098.2 0 1322436.2 1099083.7 882147.3 886135.2 0 1038614.3 669415.1 829877.6 0 1028170.2 1157209.5 1291991.5 0 1415461.6 0 1187774.7 1437804.7 1578894.7 1502711.1 1227367.6 0 1095723.2 1136435.5 0 1245189.2 884483.5 1162899.7 1589482.5 1239535.1 1054981.5 529181.4 289444.8 590602.3 648904.1 768619.2 1254362.2 0 827848.7 1047235.3 949570.8 1371279.8 959301.6 947740.7 734395.7 1309162.2 1034543.3 1097495.1 1359484 722976.3 1071795.5 1038000.5 1008191.1 1425819.6 1345140.1 1339684.2 569553.1 655851.1 1230391 1751551.1 764845.2 734540 1223061.9 1071642.9 1402466.3 1561146.6 1149311.5 1138020.7 644286.5 1083070.6 0 2034110.7 1244715.4 1345359.7 0 1123229 768706 851995.7 385392.4 599741.9 1009307.2 675.5425_272.1 - - - - - 675.5425 272.1 4 676.3056_214 1455177.8 859596.4 839131.1 898795 1043254.1 953164 1032684.6 1047767.4 1150966.4 1042080.8 959505.5 1020124.8 1270406.7 1144552.5 1214052.6 1132377.2 1411123.2 1027295.9 979286.8 1208565.7 876380.2 992356.9 1021792.2 1249713.8 1056679.7 765422.8 769337.1 935863.3 1052127.8 973474.5 1443648.2 1010900.2 904732.7 1220228.6 820943.5 1038034.1 889503.2 1062277.7 1065594.1 1128966.1 1108616.4 1050813.9 1081774.9 2118076.5 1053413.7 1107222 1077261.2 1029472.6 1009013.4 1229472.5 812533 855316.9 838879.7 794489.1 923798.9 1150731.1 965560.4 897232.1 1511829.6 1232560.2 986091.3 1024356.4 1135476.1 890889.3 939248.2 1247851.1 966029.8 1358340 1416748.1 1525296.6 1051624 1015868.8 1153395.9 1145973.4 751873.5 684144.1 1335599.9 1277906 1059483.2 1334992.7 766512.3 1438003.5 1081210.4 1440127.4 903945.8 967398.3 866316.8 1206978.2 1253991.1 1466170.5 1043780.2 803392.1 1001453 1221053.5 1451892.8 960554.4 1124861.3 745204.8 810943.8 734642.8 770357.5 689206.4 705431.1 1338295.1 923333.3 1066041.1 1335140.6 1093942.5 1225155.7 962632.5 1407106.3 777993.5 1257024.9 1030273.3 1021464.8 1067931.6 1034452.5 1249985.6 1098923.1 1278321.7 1364804.4 1207361.3 968431.9 678716.8 1200480 1043195.6 826403.6 1171193.1 1267095.4 1193462.2 1305716.5 981306.6 1114804.2 707684.8 1279756 1269625.9 1461613.6 563431 1301077 1279012.4 1259772.2 920513.1 1280848.8 1363533.2 1084530 1123165 673955.8 815346.8 846454.1 914767.7 919164.1 922081 1813020.2 1379706.7 881354 1278830.4 1161624.5 1335139.1 1267018.2 1146769.7 1139197.7 1225472.3 1237947.8 1129250.1 938063.3 572757.3 1172507.4 1152165.7 884569.8 1139030.1 1167488.6 1150073.5 1285833.2 852558.4 855785.5 1061868.7 1048295.8 1202848.7 1011939.4 1148367.2 887448.1 1153924.9 1267600.9 949265.7 1111685.3 1114318.8 960093.8 961413.8 1273642.7 1035038.2 1390686.1 1207960.7 984043.4 1057574.1 880131.9 1168481.5 453252.8 390277.2 935719.3 817204.1 751855.8 709831.1 988962.2 972661.2 1247393.3 1214476.9 1095089.2 1529468.3 1387312.2 1216501.5 1255359.1 1053274 941566.3 1444700.7 1415397.2 1405876.4 898838.7 1383432.8 1241658.7 1154531.4 900159.4 1214959.9 717280.6 749320.5 863979.5 987873.1 1079295.1 1415940.8 1050444 1162372 1048383.3 1055156.6 1137932.9 1057895.7 0 1090565.1 1438921.1 899195.8 1039846.1 1008056.4 1302183.3 887253 1067672.9 658906.9 701461.9 729807.8 1022012.5 676.3056_214 - - - - - 676.3056 214 4 676.5105_21.9 4388702.2 78497.9 2335943.2 2459232.9 3823629.9 6257407.4 4633945 4739762.7 5083354.7 3766790.7 5266300 5398619.2 4540851.4 5026474.3 3771760.8 4075107.6 5235522.4 4848009.4 5543095.4 4797992.8 5902364.5 4705878.5 3554658.7 5479070.9 5204885.6 786469.4 1470774.2 2561885.2 5892257.1 5645517.1 4396980.5 4506595.5 5508488.7 4763778.9 6419088.7 5094089.3 5005223.6 4981404 5020000.7 5827494.5 4735587.8 3785079.3 7151340.4 3996970.2 4069427.6 5075293.6 3747940.7 3103888.2 1561897.1 830909.6 0 114825.4 356059 270324.5 4901434.2 5035229.3 4980429.2 5022866.3 4614858.5 4661215.6 5456817.9 7220039.5 4797967 3808732.4 4955658.7 5389855.8 4566776.7 4315153.6 6162533.5 4764698.8 5565994.7 4855350.1 5763410 6273131.8 617427.5 2522231.8 5072228.2 5442708.9 5125027.9 5182769.8 5691228.7 4509617.4 5703930.4 4795192.8 4436812.1 4327241.8 5062316.8 4088333.9 4934665.9 3182250.9 4608191.7 4190289.3 3039655.5 4622676.3 5013026.1 3987414.7 3943199.2 594702.5 1372258.9 1793753.1 1860192.9 647120.2 977785.6 4203809 5066035.6 4033672.3 5240478.2 4490368.5 6101846.1 5581309 4819689.7 3852955.9 4663955.9 3534801.2 4946180.1 6451788.3 5330308 4249960.2 3628329.7 3022077 4729469.9 5865914 3885393.9 6330954 4529147.5 4843369.9 4591773.4 4493614.5 4265105.8 3830785.8 3758898.9 4030177.3 5087156.7 4515718.3 4303866.4 4301402.9 3328662.3 0 4047211.1 3488277 5371993.8 5120262.6 3814149.5 3499746.3 5207046.1 8684151.7 0 3054796.4 1309784 451122.7 2398156.9 577066.3 3723052.8 4163322.5 5681636.6 5138740.1 3592001.4 2989210.3 3060098.3 4603314.6 2846695.9 3678056.4 3940067.1 4400347.3 5170796.9 6548393 2913372.4 4339473.4 4413743.5 3919934 2896230 5038801.4 4349171.9 1274227.1 2895163.8 5109114.3 5654020.7 4968456.8 5380266 3836127.5 4627073.5 4822022.1 4307323.7 4729413.3 3217354.1 5709467 8011034.3 5211277.9 4127982.4 8167155.2 2860475.9 4308918.9 2910304.1 4201998.2 5702600.8 3559261.2 2815752.8 9173398.9 0 845176 1814765.7 2272651.7 5909115.4 5024522.3 4244275.2 4770678 5717349 4981050.5 3298937.4 5470200.9 3471517.1 5206636 4010436.3 5449975.8 4859690.3 4276155.5 3999474.5 4001050.3 4826045 5858558.3 5596903.4 5379550.9 1200950.1 1015742 6686464 5976000.6 4378098.8 6092628.7 4350082.1 5228939.9 4967416.6 2400164.1 4767158.5 5936897.5 0 4451369 2614405.1 6001162.3 5070336.6 6203850.5 6454032.3 6056868.4 2855432.3 792368.7 1123075.1 1279541.2 6407802.6 676.5105_21.9 C13845 13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol M+Cl Unique NA 676.5105 21.9 4 676.7241_24.2 8766567.6 2244631.9 2722335.8 3799683.5 10480335.9 10721714.3 12845539.2 9032989 10355968.6 9449408.2 12092816.2 11936718.3 11951233 11845461.6 12211924.6 14158048.8 12438438.8 9305919.9 11834439.1 11579153.1 13099420.2 10928785.8 11327161.9 12892383.6 13133174.7 3478426 3385392.3 6146558.3 11659730 13011213.2 12164051.4 10301886.2 13251244.2 11855006 10803128.3 12893043.2 12432990.5 12871921 9233644.7 12796993.4 15505386.5 13424521.7 12626168.9 9763606.4 8866403.4 9862136.7 10249297.6 9474133.9 4373792.7 3820407.4 2481821.3 0 3001911.7 2612381.8 11688841.1 13141661.1 11419480.6 13176460 11882315.5 9769317.5 10286949.9 8268147.2 10930615.5 10330058.7 9487936.5 10971133.9 10920038.6 11076899.1 12560146.3 11039047.8 10135725 10016505 12710028.7 13458405.5 2473190.5 2755647.1 13209714 10925634.2 11397312.8 11109839.5 11951323 10760337.7 11487538.2 11562592.8 12491374.1 10712492.9 13407198.4 13506348.9 10740551.5 9027359.7 12251908.7 12225164.3 6622116.2 12821708.2 13146134.8 12068122.9 10635777.1 2847677 3142520.4 2220170.4 740939.9 2207054.6 2438600.7 11958119.3 10295759.7 11795505.8 10552377.7 10031624.7 11180509.4 10234387.4 10366284.2 10691815.8 9705447.5 9191910.2 9104014.9 13173882.2 13963821.6 13397770.5 10532541 12025989.8 11154904.5 10229975.4 11835549.7 2654180.2 11618321 13109512.9 10413399.3 12500478.3 12543442.5 10835383 11799227.3 12449578.4 11278460.3 11565724.3 13001995.3 10466968.4 12974774.8 0 11628674.6 12600333.9 11071667.7 13340076.7 9437805.8 11822097.7 9690492.2 10785001.7 2047562.7 1858449.3 0 2328974.6 2782847.3 3578922 9369080.6 13226682 9062041 13289307.4 11601619.2 10623227 8360699 11474255.9 11789661.5 10406377.9 12604454.9 12883247.7 12969453.6 6515389.9 12140958.5 12553755.6 13583118.1 13377387.4 12159465.4 14120702.9 12528129.7 3563880 4023958 12748743.7 13572870.5 11258728.7 11534785.5 11993883.6 11882828.7 12515384.9 12154047.1 11856501.3 9805468.7 10852829.8 10746667.3 10383359 11434583.7 12985036.3 12235404.8 11993809.4 10075777.1 9854216.1 12098661.9 12474941.3 2560159.9 2543774.9 2966316.2 2269460.4 3526857.9 2966799 13471260 12437063.3 11706192.8 11422261.5 10775403.5 11846305.1 11524443 13203011.5 12373023.8 13049254.1 10336471.8 12024789.2 11711767.7 12720433.5 12242237.4 11896536.9 12631481.3 12964193.9 11940201.6 11336451.3 3189036.4 3559385.6 11185329.4 10838790.1 11600120.7 11536849.7 12093502.8 10339563.2 12730263.9 5890408.6 13528710.8 12723404.2 0 12152789.3 11901731.4 10960200.3 12207766.4 12630158.3 11567194.1 11139181.4 11050561.4 3106048.6 3364185.9 2481273.1 11880444.5 676.7241_24.2 - - - - - 676.7241 24.2 4 676.9988_18.9 68496.2 0 276138.3 59451.2 87715.4 79375.6 76215 132551.4 156876 69866.1 435432.1 425678.6 92473.1 71144 726848.4 122608.3 149105.7 117323.7 67387.7 77421.6 152075.9 303140.9 204347.7 821003.3 123506 154662 55230.8 58987 94462.4 93609.1 87206.4 81065.4 99827 126054.8 130510.8 84509.3 91020.4 84945.8 72028.3 86544.5 106139.5 76816.3 144334.9 62215.8 1823323.7 84737.1 86456.4 84396.1 87291.1 531328.7 241575.4 0 0 0 110783 47510.6 165607.8 103160.3 57329.4 749488.3 175223.5 47051.2 42086.8 1287011.6 43312.4 215968 69207 121185.9 64550.8 144906.2 71500.4 29698.7 46580.2 853572.2 0 0 83667.6 248380 86444.4 100307.5 62136.5 79616.8 806364.6 59996.3 59706.3 52973.9 420973.7 212703 92798.3 59047.3 704745.2 42063.8 44503.9 26153.6 52168.8 40930.7 41499 0 0 0 0 0 96515 96291.5 114249.3 62989.1 99760.4 135643.5 77685.8 63618.5 149551.1 51909.9 82280.4 77573.3 175961.6 831296.6 172493.8 1552969.6 53546.3 40775.5 578017.2 124683.6 121811.8 0 137519.7 82220.3 566796.3 39342.6 117467.9 208354 49151.7 196014.6 211279.5 58400.4 97366.5 637633 76779.5 0 83165.7 42560.7 96025.1 52422.2 91134 57504.3 109998.5 86543.1 0 0 0 713194.2 20031.1 18872.5 117613.1 55484.9 41865.3 25714.9 282767.5 28128.6 222109.6 102521.1 122335 831832.7 63853.1 48430.6 66345.4 0 42132.5 193733.8 201182.4 87636.8 76181.2 131362.5 117555 36373.7 45539 104065.1 124478.3 64106 167365.4 148949.6 435321.1 50069.9 98588.5 466571.3 134735.1 109660.5 559316.9 124595.3 65890.8 162925.7 78140.3 132609.1 1630811.5 133016.2 186452.3 40578.2 153883.6 0 0 0 0 0 82591.4 63301.3 37640 97062.2 262524.7 85526.2 98568.2 223406.7 943221.9 145984.2 363470.6 172758.9 85800 59552.5 29417.3 267511.8 47590.3 1159842.3 130870.9 55402.6 0 0 72929.5 751711.6 121344.4 79123.2 113962.6 173559.1 109301.9 129882.1 119123.6 76025.4 0 146479.6 146051.5 208991.7 639219.9 118721.3 75771.9 167585 103528.4 0 24430.2 75129.4 80465.6 676.9988_18.9 - - - - - 676.9988 18.9 4 677.2287_96.8 0 110887.5 710583.8 196720 43833.6 0 0 0 0 0 0 0 80871.5 0 0 0 0 47428.5 65703.3 110842.7 51587 0 0 0 0 153143.8 324052 0 0 0 0 0 0 113415.3 0 0 0 0 0 63458.4 0 0 0 0 31932.4 0 0 0 845765.2 411434.3 123101.4 113453.8 313127.8 403166.2 0 0 0 0 0 0 0 0 0 0 0 523284.8 0 0 0 0 0 0 0 0 755512.6 120903.6 0 0 17223.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121167.9 199590 49842.1 107474.3 365276.9 483141.3 0 0 0 0 0 0 56289.7 0 0 65438.2 0 100099.7 0 0 47292 0 0 56132.3 41097.4 0 427373.5 0 2747.9 0 0 0 0 0 138721.5 0 0 0 45220.7 0 0 0 0 0 0 134052.4 0 0 92045.1 529869 941314.7 133344.2 81880.7 408775.5 891955.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954042.3 0 0 0 0 204884.4 353631.3 0 0 0 0 0 0 0 0 0 0 0 31351 0 0 0 0 0 0 0 0 0 113504.9 299717.8 5140.7 122600.3 276387.3 332584.4 121458.6 0 0 90517 1655972.5 95828.4 85878 0 0 0 0 84705.1 0 0 76758.1 94292.7 0 97402.5 137123.8 0 364367.4 110790.7 0 0 108836 0 0 138435.7 119802.5 0 0 0 0 93598.6 0 69069.8 0 84435.7 0 0 108147.9 0 297375 289659.5 0 677.2287_96.8 C07436;C17909 Phenoxybenzamine hydrochloride;Cannabisin E 2M-H;M+Cl Multiple NA;NA 677.2287 96.8 4;4 677.2481_169.6 86198.4 0 80924.9 89321 0 150524.8 143176.1 138388.7 68986.2 104040.5 62937.3 70045.4 68014.1 23133.5 118203.7 61405.2 51206.8 98340.1 243986.9 50965.5 55738.7 115964.4 0 117732.1 94200.4 145274.4 33763.6 92208.7 144713.4 107579.2 64141.1 206172.9 128446.8 0 178840.5 112240.4 163274.9 60503.3 92139 138403.2 87264.1 94781.5 64385.4 19232.8 153379.1 201129.8 79572.7 73121.5 57785.3 83523.2 61392.3 0 67567.8 97595.7 154711.3 186145.8 93489.5 94665.2 147450.4 84278.6 87496.2 292224.6 125522 151962.8 123861.2 75760.4 0 87612.2 143241.3 0 136492.8 0 0 60151.5 49118.2 63713 70898.6 62676 38076.5 150074.6 0 124249.3 87641.2 101406.7 134677.3 59550.2 101854.6 55426.5 173075.9 57483.6 76014.3 140086.7 0 53361.4 0 81443.6 66891.5 52106.1 76715.7 49745.1 0 85053.2 78967.9 40668.3 69837.7 41103.2 67009.1 102184.8 83400.2 138805 0 193893.3 0 79896 162384 77360.7 88442.1 162516.8 72259.3 160333.3 59314.5 114446.6 68069.8 105474.4 48663.9 35188.1 34694.2 53353.4 96598.3 93262.3 64968.7 112912.3 111902.1 218029.4 0 0 95954.4 0 158296.8 89897.4 196579.2 93758.7 148789.4 68378 54758.9 214899 83077.5 132865.7 0 77088.7 120579.3 69417.4 0 0 0 154674.3 0 100080.3 0 92524.6 84802.9 112528 79562.1 0 56357.5 295789.3 0 58957.7 40345.9 66189.1 0 0 63418.1 139374.6 101739.2 128682.3 68603.2 102255.4 84611.6 0 59473.1 102667.3 0 132616.7 0 99022 145700.2 90283.1 61267.2 88160 0 93718.2 70665 89711.3 48886.1 0 200197.7 156179.1 62212.2 0 89318.4 87622.2 105059.9 0 91764.3 31761.8 62628.7 120299.9 174344.8 60184.5 0 0 84215.5 187457.6 122574.6 75352.4 69399.9 58853.1 70101.1 144586.7 36371.7 8417.9 113653.8 58017.1 182896.5 209376.4 53240.9 61758.9 0 63061 115975.4 0 109176.4 97268.3 0 85803.1 103679.5 191238.8 85488.6 113376.4 115370.8 0 84495.8 112864 161843.1 0 0 677.2481_169.6 C11152 Tetraphenylphosphonium 2M-H Unique NA 677.2481 169.6 4 677.3073_213 558937.5 71646.1 138552.1 191766.2 242002.4 217016.7 234735.2 114773.5 194779.8 265727.7 118110.1 227255.1 336750.1 249085.3 269375.6 317163 332432.1 263905.4 316128.8 286005.2 253988 152610.8 274562.4 293587.3 299444.1 280770 223048.7 150895.7 216011 178664.4 317820.3 238341.7 213583.6 249488.4 82546.4 189765.8 211251.3 265759.8 158744.1 277148.5 287655.6 235974 200580.6 125725.3 175413.1 249650.1 224806.7 92735.7 243861.4 190324.1 157450.1 39088.3 233868.1 173475.2 143940.7 219955.8 143337 143182.4 323313.5 276912 301674.7 221896.8 65712.9 205594.9 144936.3 319929.9 97594.3 310179 292143 302098.8 241457 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18198025.2 15762611.5 15382192.9 20468714.4 17468245.7 16328705.2 18939470.5 16658687.1 17505866.1 22834353.9 20388346.5 23002988.8 20844448.3 25370988.5 18779157.2 17626731.6 16201726.2 19863829.5 20528831.5 18534530.9 18816070.2 17139462.6 13772230.2 14020947.8 18658695 15297069.9 26179605.1 23719706.6 15895951.4 15363901.6 17335018 17544417.8 17329075.6 19314131.5 33487859.4 27336337.9 21817279.3 11247612.9 23313445.4 14935490.9 19884821.4 16044263.9 20331706.8 18030313 16481509.6 19098554.2 14076030.2 14376192.7 15890753.6 18932742.5 8022315.7 12053744 18994156 22100782.1 22918484.6 25010237 15970626.9 25000684.8 11352094.7 19996152.4 16440988.1 20754334 19889314.3 21148873.8 20510208.9 30302549 17753106.7 13284200.3 17986521.9 21841451.7 20025306.7 13816248.5 16676275.1 11409296.1 15692253.8 15993466.8 20722885.9 18567627.1 14714979.6 30410159.5 18563569 16486709.2 21403507.6 15493153.9 14458253.3 17220394.2 22254060.3 15590393.7 21686386.1 15176456.1 13233168.4 25950985.4 14395164.8 14731772 20120620.6 13658685.9 20524616.7 20194923.5 20557104.1 21779912 12651926.2 12532892.6 14630569.1 22747750.2 26013985.7 15658577.1 20979971.9 22760547.9 17932888.6 15116528.7 26747685.7 13630290.3 16142343.5 25379296 15565304.5 18489549.4 15558349.3 20092840.2 19011908 21957122.8 17739510.6 17610294.9 11786318.7 11443457.1 19289147 20542401.5 16045968.4 13009257.7 18492975.1 17754494.5 31518092.7 16108183.9 17846685.2 21922555.6 9949131.4 17621773.5 14858015.7 22454904.9 22732769 17410602 18400455.1 25932718.9 20410955.1 16535111.9 16457025.9 20660291.9 9561210 681.2962_246 C03263;C05768 Coproporphyrinogen III;Coproporphyrinogen I M+Na-2H;M+Na-2H Multiple InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N;InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N 681.2962 246 4;4 681.322_201 0 442757 0 0 0 0 0 0 0 0 0 0 0 0 0 601042.4 0 0 0 0 0 0 0 623730.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264878.3 0 479733.7 0 0 0 0 0 0 0 920485.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275577.6 0 564401.3 0 0 0 0 0 519984.4 259908.7 686609.5 0 670189.8 0 616563.3 603408.6 238013.8 0 809794.9 0 496929.4 839582.7 519571.1 0 0 359386.5 0 278426.1 0 0 542015.8 767404.5 988242.2 525739.1 606229 647638.5 0 0 412728 422456.3 507533.5 0 0 471231 649587.9 475451.2 1399084.6 427643.4 538409.4 576559.5 397731.7 585426 350587.5 919107.2 469698.4 0 715021.9 617982.4 894134 0 344254.4 420322.3 508496.9 290863.9 628423.6 420377.4 0 0 1504750.1 361286.2 0 422798.1 354743.8 490705.8 541948.4 930311.8 442630.7 530012.1 739059.3 711520.6 770673.7 506755.9 414238.3 653854.2 556205.6 537063.7 769286 604604 463344.5 560108.6 380005.9 303519.9 670720 326904.8 333135.8 272245.9 290563.4 1169774.8 0 347518.4 403039.3 403621.1 526381.3 0 870461.4 379254 713509.7 628515.3 549168.1 329442.6 700476 1324277.5 722594.6 388928.2 0 485183.5 725896 623454.3 444881.9 683656.9 1113653 743134.5 1177374 255002.3 485189.9 659684 622180.3 501350.1 633100.4 713168 551382 495461.8 403615.2 641082.9 570794.9 729014.9 1325296.2 718840.1 775610.8 402037.9 479688 468138.4 0 279843.8 243661.6 1046311.5 0 270846.3 839456.4 348065.2 355040.8 827984.8 714377.3 652608.1 464914.4 629026.4 601683.9 989059.2 282329.4 409633.8 210136 394248.4 700084.1 0 662371.3 1083127.6 670128.3 0 861697.3 670558 443257.7 0 421083.6 315237.6 0 585254.7 612251.8 545052.5 414657.9 530000 681.322_201 C09441 Fetidine M-H Unique NA 681.322 201 3 682.2995_246 7463655.1 7365191.3 3415221.5 3528595.1 7565464.1 7993362 5982986.7 7131812.2 8354421.9 6718007.8 7021319.7 5820646.4 6310761.6 9732465 8079857.9 6642911.6 8465497.7 9770160.4 5514811.3 9168090.1 7968660.4 8337784.6 9221867.1 6959742.9 10646516.7 3764879.5 3683995.4 9317927.6 8244936.5 9723346.5 8785754.1 8731900.6 8522900.2 7052920.5 11091547.9 8678582.3 8697116 6150578.2 5644961.6 6594260.5 5318937.1 4503130 5980204.2 5954926.9 4679422.6 5930836.2 4354510 4247873.4 3431415.3 3394987 4986425.5 6024144.1 5102638.5 4871312.9 6936066.1 6771444.7 7242430 6624477.4 8198746.5 6280900 6784116.8 7935503.1 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522667.4 555262.4 936265.5 0 774363.3 727449.8 494218.6 529465.2 591898.3 807242.2 0 831790.5 0 808393.4 831153.8 0 335145.4 0 519307 99161.7 0 0 954587.7 2150068.6 0 0 1307046.4 1321839.5 719958.8 0 2549144 1297041.3 474730.1 891255.8 668396.2 988889.7 1008811.1 0 0 0 173742 0 0 0 490916.9 0 0 0 0 0 0 0 0 124457.3 0 0 0 0 224233.1 0 0 282723.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583739.9 0 0 0 0 0 0 0 0 0 0 331595.9 0 1372631 470365.2 0 0 0 0 0 227369 0 0 0 0 0 0 0 0 0 0 0 0 0 1141360.1 0 0 0 0 0 0 0 527204.6 1528976.7 0 0 0 0 0 0 0 0 1002342.2 0 0 0 383790.7 0 0 511719.1 0 0 0 0 773096.7 0 0 123523.4 0 0 0 290849.2 0 0 0 0 0 0 0 0 0 620668.7 478037.3 0 0 1313104.8 0 0 0 810112.8 0 0 0 0 0 0 0 0 0 0 0 0 1503400.4 1078170.5 0 0 0 0 186190 0 0 0 0 0 0 0 0 0 0 0 0 691.5033_218.1 C17994 Istamycin C0 2M-H Unique NA 691.5033 218.1 4 691.5641_288.3 5354853.3 3249039.9 1263725.7 3894630 2551245.2 1272689.8 902738.8 1433356.9 1599762.7 7209215.6 8101959.7 1489876.9 1467851.4 1133846.7 1317699.9 1427134.5 2176742.8 0 5015549.4 2650065.8 0 1334514.1 0 0 1882789.8 0 2902304.5 1535622.7 2039497 5638672.1 0 1846163.7 1432120.3 2506875.2 3387963.3 1953444.3 3982080.1 2104125.7 1209229.9 1969010.7 920105.8 4369362.7 0 9161456.1 0 1403932.7 3732099.4 2932146.6 3618436.7 4106400.4 5351555.7 5054027.1 3857661 3772816.4 2103333.6 1295469.3 0 1998727.6 4253568.8 1772986.7 2148764.4 0 1368224.1 1787729.8 1780499.7 9331164 756497.3 1297615.1 8236449.5 1948884.4 3173862.4 2497250.1 960261.4 1575529.1 2971665.2 3052163 1011607.4 1217578.8 3804598.9 7690285.6 1366465.1 1834313.6 5289922.9 6616796 952534.2 692294.9 2690619.4 1220416.3 1553089.3 1722003.1 3162218.6 1559103.8 1572000.9 1021454.8 3793032 4364401.1 4191755.3 3594283.3 4304482.9 4383907.3 1833884.4 4978343.7 3516774.6 294211.2 5074994.9 3135392.3 3388536.2 1130412.7 6203305.1 5047275.2 4200736.3 4214697 4634709.5 56947.6 4532694.6 23981.2 1415276.3 1355141 4805103.8 1967764.3 0 3050386.5 2950601.1 3858937 2350786.6 7476037.6 0 347709.9 6581887.2 2142936.7 0 4666667 3625591.6 6261545.8 875414.5 3203807 1284961.2 0 3197011.7 2001449.3 265556.1 0 0 0 5787261 4433885 2818975 915079.2 2597643.7 2088655.2 2691317.2 2582390.3 1591307.9 843715.4 5828726 2573512.5 1797015.1 3410835.4 4275361.6 2759511.7 616685.4 400881.8 1099332.3 9050161.5 2350364.1 0 2724386.5 7772510.4 888480 0 0 504178 890522.9 4292342.5 3676202.2 4809027.2 4512106.7 1035304.5 4850332.7 2199395.5 736936.5 908933.4 4504514.7 5693301.6 6496778.9 1662098.2 4040782.8 880166.5 1215761.7 3846359.8 0 1229631.7 4686016 1741936.3 4323478.5 711228.8 3421095.5 6210963.6 3811953.6 5400762 969236.6 1321774.7 6160820.1 7112219.2 1035102.2 1791235.5 5356523.9 1550611 1085763.4 991928.4 1489686.4 2633036.7 4860553.6 1234277 3599815.3 997539.2 4507011.4 2562521.7 1205555.8 3091510.2 3491543.6 4710473.3 1712644.1 5506953.1 4947508 8652109 3432227.8 948462.3 7765282.4 1875170.8 4682141.4 1767554.2 1664216.6 3815645 0 1448452 679978.3 5378647.2 1529478.8 1899535.5 685193.6 3451325.1 2983298.5 3149844.7 1340862.4 1046382.9 1542707.2 691.5641_288.3 C10802 5-(Heptadec-12-enyl)resorcinol 2M-H Unique InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N 691.5641 288.3 4 691.5875_278.3 2280020.4 1421948.4 2073721.8 1370967.4 1607025.3 1294114.7 0 1472683.9 0 7160476.6 1715356.9 1183887.1 0 0 0 1328888.5 1261212.4 1667961.8 1739103.6 3226456.5 3129635 0 0 1156666.7 1435636.5 1497205.3 1699338.5 0 0 0 0 1444585.9 1709849.2 2077865.7 0 0 2243593 2597970 1023261.1 2066668.6 0 0 0 0 1287508.3 0 1814372.4 0 0 3861698.1 0 0 0 1606978 0 0 3001721 2108277.4 0 0 0 1481862.2 0 0 0 0 0 2167369.6 0 0 1201322.4 1086636.3 0 0 1251344.5 1222872.5 0 0 1459118.2 0 4794904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 2026629.5 1504928 4362031.7 0 0 1204990.1 1193606.2 0 0 0 2297409.3 2104133.2 1251475.3 0 3909560.9 2958181.3 0 0 2227943.7 0 2072851.2 0 1292605.9 1235027.8 0 3383442.3 0 2000004.2 1061985.9 2246259.6 3658163.5 5352394.8 0 621735.4 0 660034.9 0 1096406.9 1700776.2 0 0 1444255.5 931330.7 0 0 1587584.2 2699206.1 0 0 0 0 0 2829345.2 2596694.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 940018 4978107.1 0 0 0 0 0 0 0 0 2349721.5 0 0 0 0 0 0 0 0 0 0 0 0 1605527.8 0 0 0 1436914.5 1711217.4 0 1586998.3 0 0 906353.8 2942068.6 0 0 0 0 0 0 427751.7 0 2272924.1 0 0 0 381129.5 0 0 1850378.2 1552989.1 0 0 1967706.6 0 1416395.5 0 0 0 0 1232688.9 0 0 0 0 0 2775400.5 0 0 0 2142615 0 0 0 0 0 3244389.4 4112432.1 2708266.3 0 691.5875_278.3 - - - - - 691.5875 278.3 4 692.4829_26.3 0 792548.3 1182740.5 694475.5 949495.4 1182369 961271.5 1029274.1 926036.2 911617.2 1009011.2 916832.7 950413.5 938516.8 2253160.8 976759.5 864315.8 924256.1 1804053.2 1113097.4 1247728.2 1496992.7 693846.6 2233079.8 1055523.9 810083.2 797784.7 1757252.1 858032.5 1159921.4 1026422.9 1292789.7 1502230.5 0 1498583.1 3045118.1 841966.1 1074046.7 1817516.5 1260710.6 0 1020395.8 893543.7 0 1305017.9 738495.5 1012781.8 3232231.4 1032793.4 907464.6 5234528.2 143274.5 762819.8 2340910.2 922631.7 0 1660634.5 0 0 0 595457 1394143.6 0 0 2272023.1 2513466.1 334522.7 887606.4 1145993.9 879303.7 1395440 1496621.2 1236086.2 2487656.1 206390.2 1490726.7 0 1527210.4 1412517.3 491067.9 1073524 1249197.9 1968193.2 1348399.9 2003247.3 1139082 481108 815013.6 1148830.3 1286954.3 2418363.2 2535514 1689245.9 1736964.7 398721.2 934523.3 3030581.8 763727.8 387106.6 201601.1 340853.1 419561.9 360721.1 2908990.4 1679055.4 1695989.6 788446.5 1319045.7 771988 2528017.4 1709843.8 932187.8 1433341 686287.2 1918193.1 360037.1 975047 1424932.3 2641671.9 756474.5 1770818.1 1629510.2 843273.1 1614853.4 1237566.6 895229.6 1640720.3 892426.5 694863.8 764596.3 545301.1 1014875 398404.9 825795.4 1420299 1970202.4 609911.5 0 1077771.6 2477221.8 404051 0 792135.3 3024130.7 1984573.1 1139350.2 3592325.1 900215 1640586.9 819405.5 653349.1 4987777.4 1012820.5 2092221.6 1047749.5 1624861.8 963635.7 1090664.7 898030.3 994949.4 1038283.1 550078.1 833315.5 844577.7 1664350.2 756576 1078827.6 1067182.7 927823.4 1005108.1 2696432.3 947971.6 1079244.4 942092.5 789451.4 1333081.9 1225810.6 1225097.9 2241931.2 549966.1 784024.3 1006491.1 1812340.1 3096856.7 1274156.9 745944.3 1571122.9 1057994.4 1890346.1 603562.8 1127427.6 983774 1403406 1977224.3 625799.6 3073909.9 867910.8 1767764.6 566422.6 1215650.3 1465188.4 2353512.8 2605386 1996543.7 1090415.6 1198964.6 878043.9 1792624.4 724142.9 1464321 862656.9 1769160.7 482667 1805099.7 567801.3 2562214.9 717967.7 1288662.2 1463159.4 846707.1 1331858.8 2650141.2 1327490.4 1600283.6 731000.2 1407323.5 814797.8 1363834 491263.9 500683.6 892848.7 592675.3 832919.9 391743.2 0 341802.2 2146550.8 798130.2 993288.1 398080.1 1078754.8 518559.2 640054.1 2086288.3 4194442.2 1997725.3 1309847.4 692.4829_26.3 - - - - - 692.4829 26.3 4 692.7004_24.8 1600260.5 1168947.5 1254944.1 1190767.5 634247.5 837589.4 886547.6 695624.5 919747.8 827091.5 891086.6 1012067.3 736753.6 697928.1 857827.8 768775.8 794507 778891.2 781090.3 791385.8 937205 848380.1 602506.4 837676.3 1117118.5 1372483.7 1322160.6 1109247.7 1289358.6 959059.5 906265.3 656049.3 1268497.3 719185.4 582995.2 859813.4 1000780.6 1037503.8 733873.6 758691.9 645763.1 870830.9 993511.8 660775.8 473074.9 701706.6 657919.8 1331791.6 2370654.3 1269373.1 403262.2 557853.3 999522.9 922320.9 787957.4 1041445.2 801824.3 1083067.1 1171530.5 1424994.6 725271.1 594500.2 925829.5 494750.8 694986.1 2316776.5 832376.8 721618.4 640722.6 655326.7 677344.5 1118580.2 830823.5 749605.5 1252471.7 1708468.8 684343.8 775821.1 756428.8 809687.7 827849.3 642636.4 709401.7 731848.4 1048362.5 838291 889078.8 1365400.3 1286265.6 1058202.7 913240.1 777702 1331323.1 830047.1 922503.3 594737.7 968379.5 1129351.7 1114190.8 482670.7 941970.1 1000835.4 1045407 806271.1 914431.8 697998.8 742976.6 783290.3 663169 615532.1 708543.8 624892.3 690091.3 957717.4 761890 1071069.3 840941.6 799192.2 875781.4 825384.6 791920.7 985460.4 1290473.8 1496059.3 884979.8 788400.9 781209 734952.7 776641.5 1244951.2 778239 1001230.2 804437.4 792882.8 887412.4 734732.1 781353.1 0 808337.3 785061.3 784609.5 991123.3 779410.4 1355318.6 956986.9 1337033.7 933296.7 1108642.4 2785764.2 365155.3 1017445.5 1505859.2 957998.5 1165491.9 536041.9 895083 959607.1 680420.9 1083967.7 718611.3 826263.5 722702.5 876908 1116711.9 904519.8 323019.3 858371.6 922113.3 1020803.8 1135533.8 591080.7 1859748.8 859651.6 2154615.5 1510654.4 943949.6 850742.9 580783.6 1332817.7 976448.7 799784.6 956012 869090.6 685237.7 842339.9 860168.1 808885.3 850848.7 799443.4 955183.2 800484.6 933976.7 972054.9 798531 868431.8 874996.4 1245222 1173875.8 465702.3 773359.4 1409958.7 1419326.3 871006.7 465983.6 557698 592666.3 695091.9 701172.5 826959.1 955872.2 959205.1 831282.7 1490731.6 796697.9 910691 650367.2 783860.7 948153.5 1057641.8 756996.6 740232.7 673137.9 1720147.5 1542877.8 1091263.6 790655.1 669620.5 773485.1 739285.4 997601.6 711644.5 1370666.1 893533.2 871307.2 0 1028146.6 1351528.9 696500.9 818099.3 914025.4 787598 655797.8 513107.5 1256970.3 1371527.8 1871195.4 726107.6 692.7004_24.8 - - - - - 692.7004 24.8 4 693.3366_18.9 454479.3 1079248.4 0 0 503929.4 198210 61455.3 1505199.1 258797.1 835583.8 11089.8 35777.9 698730.5 0 249091.7 370782.6 551957 298917.9 458940.2 618608.6 587220.3 1909104.8 103131.9 578882.7 0 848199.5 745835.3 822887.8 437300.3 449035.1 861590.6 0 140838.8 154477.4 50629.9 0 247364.7 12828.2 36323.1 85421.4 346547.3 14389.4 64742.3 598382.6 177032.7 3830.8 743133.2 48717.2 0 0 735862.8 0 0 0 414230.4 412903.1 261148.1 1104616.8 145870.3 246107.3 273230 741685.7 132415.4 76482.4 74728 116905.5 772968.4 247948.1 260413.1 754133.6 292673.1 747760.7 223194.8 153647 0 0 1165141.3 746901.6 219402.2 172765.5 405163.2 453806.6 101214.3 464387 113962.7 65393.5 1427761.8 62158.3 96078 64972.6 192961.3 161290.5 121091.6 224348.4 109568.4 80581.5 302223.3 0 0 0 0 0 0 376370.1 71270.2 590540.2 171016.4 99577.3 160475.2 459245 198208.4 104568.2 580408.7 77134.2 1331711.2 122636.1 154274.2 365170.7 91474.4 120869.4 94285.1 1924557.5 355188.3 508288.9 143201.2 1539973.6 1217081 83161.7 69671.7 566923.1 102631.4 101710 212386.6 74876.5 170743.4 710496.3 840974.6 0 111016 357307.9 353349.5 93297.7 540320.8 148358.5 73597 476544 0 0 0 76112.6 980053.4 81222.8 1257907.9 810563.1 1702492 366487.4 318810.7 116385.2 506476.3 371687 415536.9 260298.7 108434.4 145169.9 230699.8 0 39666.3 173441.6 852661.8 235182.1 748663.5 187735.8 268386.4 143224.6 57346.1 164775.1 120704.9 153345.2 125416.6 0 127620.6 137183 126234.2 129329.2 101004.7 342694 1389487.8 169367.9 270655.2 151658.4 627495.8 1191629.1 75345.1 166432 236883.2 173478.2 113971.8 0 38414.4 0 0 346645.7 183650.1 117441.6 453934.3 104109.8 258979.9 698988.2 1717872.3 462549.9 151845.8 214886 1094572.1 125260.6 175400.5 256828.6 147786.8 75933.8 155328.6 168958.6 67625.4 903274.2 0 0 191670.5 475300.7 67076.5 252551.8 61712.6 115816.3 150951.1 143647.9 88607.2 749750.3 0 162111.7 77413.2 221064.1 1627176.8 1290763.2 130467.1 59620.6 468892 374401.9 219494.8 0 61896.3 693.3366_18.9 C08681;C17862 Elatine;Aconitane-4-methanol 20-ethyl-78-(methylenebis(oxy))- 161416-tetramethoxy-2-(3-methyl-25-dioxo-1-pyrrolidinyl)benzoate(ester) (1-alpha6-beta14-alpha16-beta)-;Atractyloside E M-H;M-H Multiple NA;NA 693.3366 18.9 3;3 694.001_18.9 1442153.2 0 79312.7 81964.6 114824.3 123804.9 94458.6 110333.5 93894.6 102618.3 198211.1 123419.9 120046 155174.6 486972.6 410031.4 266295.3 95110.4 400786.6 195578.3 2155457.4 1189322.9 89116.1 1149827.5 221227.7 87684.5 88921.8 104279.4 101387.7 149385.2 459943.1 238887.2 588806.1 138891.4 885584.1 171951.2 223664.4 460777.7 238109.3 491612.9 204790.6 149246.8 204754.1 164481.7 109288.2 734537.6 192814.5 112918.3 117421.3 109511.5 73624.9 0 0 0 161100.2 105177.5 222234 255281.4 408704.9 354436.3 175856.2 402751.3 2167464.6 76231.2 168766.3 106048 80956.6 179503.6 256496.6 670708.8 248013.4 214320.7 158794.3 139653.8 0 0 358842.6 282477.5 360014.1 255530.4 301312.1 210462.9 202162.8 199188 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7645342.3 4043218.1 3904251.6 7534170.4 7548617.5 6022837.9 7141706.2 8146709.9 6797230.4 7315083.5 5981970.5 6464919.5 9248085.1 7666117.4 6610473.9 8007228.3 9206442.9 5490523.3 8886576.1 7391775 7767929.5 8698947.6 6604548.7 10157949.7 4087196.7 3927625.6 8601239.9 7846530.5 9413181.7 8136078.6 8056645.5 7939280.1 6843862.9 6990680.1 8570471.8 8520777.3 6172235.3 5772959.7 6640739.1 5346657.4 4826236.1 6118093.8 6053526.2 4997307.2 5838424.3 4387040.1 4414316 3788993.3 3765004.7 5066428.5 6589707.1 5249252.8 4922335.4 7310579.8 7306181 7499879.5 6960400.2 9025313.8 6402894.2 7217117.8 8923708.3 6572587.1 7136890.9 7968174.7 8238275.8 5830712 6816432.6 7631413.2 9783342.5 8079005 7125486.3 5444995.5 7406250.8 3540498.6 3511661.4 7739499.6 4379825.6 9064244.2 7686713.8 9139797.1 6885636 8438231 5401847.9 3917345.7 9641241.4 5980481 5436636.1 7664722.5 5005221.4 6607324.6 5289659.3 5270817 7853592.8 4487259.2 7217815.5 6616486.7 3332294.3 3556027.7 7771487.3 6280557.4 5498630.2 5265272.2 6373780.7 5650210.9 5273680.8 8635891.9 5778522.2 6143891.7 7980040.6 6943561.9 7815243.8 7148467.6 11500024.6 6461433.6 6010680.6 5660912.7 6843952.2 8760196.1 8170935.2 6220579.1 5973046.9 4699501.9 4930380.1 6479298.1 5418184.4 10115982.4 8565602 7472280.7 5448909.3 5904726.2 6516609.5 6141500 6818918.3 8023904.3 9639189.5 7694539.5 4101741.3 8551316.5 5594044.2 7192285 5631071.4 7204144.6 6462149.6 6060042.1 7059389.3 5155450.3 5060920.9 5691597.3 6746441.4 2995557.7 4489796.8 6517465.5 10315396.6 5551758.9 8983933.2 5495285.5 8839783.6 3880682.2 7089865.7 5818915.9 7144104.6 6862337 7486405.9 7275724.4 10635051 5816032.3 4574702.5 6170848.6 7523120.3 6966073.9 4742899.2 5899041.8 4317108.7 5801126.5 5747386.9 7519328.1 6755100.4 5413497.7 11017941.9 6617033.7 5804602.4 7809535.2 5849675.1 5624155 6473086.6 8597511.5 5751544 7901917.3 5527636.4 4922154.7 9220375.4 5431143.7 5510716.6 7090592 4951971.4 7566819.5 7415536.8 7533627.5 8478249.8 4667899.5 4791612.8 5357767.7 8493298.8 9997698.9 5681575.9 7660748.8 8057962 6422601 5371211.7 10121324.1 4898046.6 6011799.2 9504307.8 5527271.9 6641275.8 5411215.8 7208272.3 6945599.5 7816400.2 6361480.1 5994607.1 4102515.8 5239354.7 8743801 7028975.6 6995091.1 4275989.3 6103361 7991094.6 7818418.2 5510603.8 5979005.8 7357593.2 3444714.6 6114908.8 4982236.6 7944438.6 7922461 5757270.2 8068709.3 6023711.5 6639715.1 5516936.7 5624636.9 9504892.7 3002061.2 695.3131_246 C00859;C04597;C04844;C06096;C08759;C09356;C09407;C09520;C09539;C09554;C11868 Gibberellin A1;Gibberellin 1;12-Bis(34-dimethoxyphenyl)propane-13-diol;12-Bis(34-dimethoxyphenyl)-13-propanediol;3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;(1E2Z)-3-Hydroxy-5917-trioxo-45:910-disecoandrosta-1(10)2-dien-4-oate;DSHA;Gibberellin A29;Eurycomalactone;Chamissonin diacetate;Eremantholide A;Eremantholide;Onopordopicrin;Radiatin;Tagitinin F;Gibberellin A34 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 695.3131 246 4;4;4;4;4;4;4;4;4;4;4 695.3169_19.5 144218.6 284726.9 187839.4 241053 2074956.7 866708.7 157244.5 1319657.5 2200532.1 124461 373772.3 188031.2 1280289.5 956770.6 1708564.3 235502.7 1740990.3 128765.8 585331.2 307690.1 535656.6 1788453.5 1300461.4 204821.4 1185263.8 309896.7 286311.9 271759.6 223658.5 177714 390930.8 468156.9 917532.2 909209.5 387677.2 1083216.6 1460536.3 1598154.5 769653.1 2545226.8 1019567.9 181010 553405.9 565792.7 770218.6 265986.7 868343.3 790962.1 35618.3 1440062.6 264383.9 0 391732 91195.4 924577.2 290813.9 260345.3 467968.7 312321.3 426182.5 1342508.4 2329210.1 455643.2 1259282.5 278313.3 480959.1 1055861.6 199093.6 1779168 3386273 991700 381150.5 180490.5 280259.4 97604.1 321990.6 911633.9 749381.4 1779000 651405.6 688979 858399.9 1256794.7 736842.2 448374.7 795801 419914.5 329751.2 1298697 488336.9 893701.5 384807.6 370017.9 320024.2 501009.2 1564631.8 404010.6 710335.4 297270.9 615237.4 140463.6 969331.4 1288291.1 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26741.5 403493.5 53843.9 115790.1 0 112429.6 316630.7 122468.5 89121.6 188208.6 426364.4 394525.4 455722.5 289404.1 119112.6 0 188307.6 36147.7 43138.6 87548.6 40993.8 80132 143998.2 121114.4 46884.6 723147.1 68292.8 101197.5 149693.7 154585.6 114783.1 166197.4 457588.4 178670.6 59382.7 139040.2 88423.7 51570 76762.1 152667.2 157627.1 178870.5 142481.9 107528.4 107318.2 330916.3 224849.9 159076.5 87994.4 79032.1 60568 79655.2 196215.8 145797.6 460462.9 38072.2 100668.5 0 0 63563.2 87717.5 175820 87805.4 211504 117914.9 147643.2 206653.4 122929.1 106964.1 0 0 143927.8 141014.1 215032 57811.9 254795.6 142968.9 211608.3 44616 58324 203924.9 71819.1 46836.4 77558 38484.4 336138.4 79788.1 555328.9 41675.9 274900.8 219505.3 41290 109436.6 121308.2 299927.5 167157.3 230251.7 274095.7 120601.5 70065.1 42109.2 354278.7 82283 46588.5 116283.6 195918.6 84907.3 156672.2 42963.2 25492.1 163225.4 103782.8 0 198730.2 47163.1 230709.1 50934.7 53379.8 166059 385421.8 9665.4 84699.2 352942.5 123842.5 12051.2 94562.8 110231.1 0 0 188184.2 0 224648.2 188608.9 171881.2 91344.6 361962.4 0 215181.9 22321.2 0 223652 0 58821.6 75184.5 132074.4 0 206912.1 422356.9 0 0 0 0 0 0 0 0 41375.4 175365.9 209971.7 0 0 253905.3 0 0 0 0 0 0 698.2884_193.7 C18635 Aclacinomycin S;L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone M-H Unique NA 698.2884 193.7 3 698.3157_19.2 0 0 0 0 19871.3 25955.9 0 0 0 0 0 0 0 66190.5 0 0 0 94486.6 0 0 0 0 0 0 89140.8 0 52126.8 0 0 0 0 0 212995.4 0 0 0 0 0 0 118416.5 194790.7 164610.9 0 0 0 0 0 0 280489.5 61546.4 0 0 0 0 0 0 0 0 0 0 26342.3 0 0 0 0 0 0 0 0 0 0 0 89537.5 0 0 0 73998.2 0 0 0 27866.6 0 0 153515 0 0 0 0 0 0 217295.2 165968.5 0 0 0 0 0 0 0 0 0 0 0 0 481270.9 0 0 0 0 0 0 39223.2 0 0 53635 0 0 0 0 0 0 0 0 0 76222.3 0 0 0 83160.3 0 0 0 0 50784.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23175.6 0 0 0 0 0 89025.1 0 216480.2 0 0 0 161858.6 0 0 0 0 0 44929.5 0 224767.8 0 0 64450.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62649.8 501494.6 0 0 24108.1 0 14637.8 0 0 0 0 0 0 0 0 67342.3 0 261784.3 0 0 0 0 0 2701.6 0 231047 3628.8 0 180825.5 0 0 0 0 0 0 35488.5 119682.4 0 0 0 0 352840.6 0 0 698.3157_19.2 - - - - - 698.3157 19.2 4 698.5133_274.6 0 1095397.4 2025295.6 1861636 1664913.5 1315738.2 939076 732355 678520.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358165.4 0 0 395558.8 0 0 276875.2 0 0 0 237699.2 0 535480.2 343611.6 337645.3 0 182453.1 523945.9 0 0 0 170812.5 0 327007.7 0 0 594619.3 156205.1 1386274.3 1985217.6 661165.4 372331 274517.2 0 0 318343.5 1370226.2 945674.2 395723.5 903516.1 259440.1 0 253126.4 0 0 0 0 391833.1 326502.9 647550 1663853.4 707910.9 558681.4 1173987.2 963530 812757.1 1268870.1 1476007.8 886746.6 2773710.4 0 680428 1172220.7 956897.2 644739.1 1300688.5 1202222.6 1742696.8 0 297922.9 0 1464402.8 0 687379.5 1120504.7 0 1286433.6 354583.4 0 0 0 0 0 0 0 0 0 0 0 0 238274.6 0 511106.3 0 0 0 0 0 0 462614 0 59111.5 0 700743.2 0 0 0 0 0 0 0 0 0 0 0 224152.4 283290.2 0 0 1014810 150732.5 430315.2 51207.7 998607.7 0 205979.2 0 319141.1 0 0 305320.6 1194919.2 1252032.2 931118.5 422112.5 0 1294565.3 606561.9 614259.8 0 0 0 0 672820.2 0 1077390.5 1103251.5 0 1136690.8 2173894.3 937321.7 1265686.9 0 1576889 0 0 1425929.9 1439031.6 0 0 0 159190.1 329983.1 76323.5 285069 623166.1 330859.9 437061.1 531434.9 1257297.1 913737.4 303341 728188.7 0 0 717279.5 538112.4 2740531.3 653117.6 886019.6 0 1231945 400381.2 602558.6 1422653.3 1511914.2 441080.8 448211 618370.5 1729583.4 586730.6 897968.3 1138550.8 2695457.8 506765.1 0 591449.9 927847.2 667118 0 0 0 1316622.8 0 730251.4 747658.6 1161715 616545.7 404327 522746.3 388058.8 698.5133_274.6 C13877 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine M-H2O-H Unique NA 698.5133 274.6 4 698.5597_22.4 0 0 0 0 2524712.4 577220.4 1134508.6 487215.9 2328798.6 424447.6 709782.8 570378.3 590484.6 468481.4 462598.8 603390.6 1227453.9 486100.1 2811756.3 571325.2 560286.5 499766.9 410474.3 622999.8 576982.3 0 0 330053.3 485112.5 555733.3 444833.2 412839.8 779721.3 567079.8 929659.5 528486.5 1011795.7 7682953 596074.2 1055349 983832.6 1485303.7 1046694.1 2476054.4 416201.4 595249 1186197.9 3251695 0 0 0 0 0 0 563900.4 2351388.5 0 416984.5 1787276.3 0 0 3786589.2 0 0 3073578.6 0 0 0 876152.6 0 194321.2 0 566645.2 0 0 0 4870621.8 300283.4 376029.9 284373 0 765534 551604.8 0 479222.2 0 615715.8 0 435293.9 0 2731305.3 184601 11935 702817.5 576743.4 489681 357928.8 0 0 0 0 0 3339837.4 1875288.5 586259.7 1220047.3 572419.3 802877.3 1498816.4 643264.1 777841.1 1432300.1 610160.4 2125402.9 395199.8 534296.9 857399.1 0 511867.5 1842038.1 4770562.2 812080.4 1224015.2 0 559904.8 3178819.3 1061760 290566.9 410844.6 328980 453018.4 78489.5 464135.9 298761.2 343731.1 2032041.4 351658.4 0 503880.2 3044605.4 1040538.8 892365.5 0 600809.4 380828.8 915393.3 0 0 0 0 0 0 544954.6 719552.6 467980.8 0 631820.5 981684 0 1704821 1394548.6 823991.9 1494432.2 518884.5 637701.7 658181.5 0 0 505284.4 0 2029323.6 1154329.1 571421.2 0 0 573487.8 646087.3 592166.8 533902.3 562667.5 717398.3 0 0 0 0 539218.4 7428650.1 0 0 2454204.3 0 0 0 0 670963.8 477077.2 0 0 0 0 0 0 338415.9 0 0 0 0 842044 2581889.6 392824.1 0 1217645.3 0 0 0 0 0 0 1372220.1 399630 0 695884.1 0 0 0 0 0 0 0 0 375362.8 0 479761.8 0 0 537349.4 396544 320219.1 1576511.7 5910656.1 0 0 0 0 0 0 1116564.1 698.5597_22.4 - - - - - 698.5597 22.4 4 698.6451_24.3 0 1735252.7 1092769.1 1909315.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118374.4 2368466.3 464997.9 0 0 0 0 0 0 0 0 0 0 0 0 0 321440.8 0 0 0 0 0 0 1325840.1 1500592 614253.8 1465543.1 1413656.1 1127345 0 0 0 624742.1 0 0 645414.6 0 0 0 0 0 0 0 0 0 0 0 0 3946829.9 893625.5 1302450.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820023.2 0 0 0 0 1771636.2 1018917.6 1407941.6 1409244.9 1575888.5 2067399.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66328.1 0 0 0 2064673.3 0 696699.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641728.4 0 0 0 0 0 2415438.4 1695394.6 2121348.9 1514731.3 1997849.5 1182412.5 0 0 0 0 0 0 464093.4 0 0 0 0 1885061.8 0 0 0 0 0 0 0 0 0 1403521.1 1798585.5 0 1851.9 0 0 0 0 0 0 0 0 0 0 0 753181.7 0 0 0 0 0 0 0 2290781.5 2413964.6 1404183.8 1143017 1602322.4 1551425.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535962.1 0 0 0 0 0 1831407 2611501.2 0 0 0 0 0 0 0 135436.3 0 0 0 0 0 0 0 0 0 0 0 1240115 1825563.4 1891505.1 0 698.6451_24.3 - - - - - 698.6451 24.3 4 698.7779_25.3 2339169 0 1057110.9 0 1983651.8 535403.7 1997029.3 971144.6 612309.4 614594.6 1578663.2 367808.4 527140.6 745241.4 922225.6 1255934.3 464076.8 975523.4 457506.2 681099.2 393766.8 2865925.8 966254.8 703109.8 806058.6 382211.9 0 2243529.7 659312.8 379286.4 646637.9 585497.1 489536.2 749616.7 515445.9 663473.8 437952.9 530221.3 704587.9 543532.9 1149646.6 562654.3 584647 358094.7 1179855.6 683109.4 691562.2 796669.1 411677 568972.8 0 0 0 0 668588.7 1276120.6 739080.9 296933 516986.1 1125871.2 319988.8 417087 1065431.2 613425.6 1152752.1 2278233.2 753851 636284.2 349291 1507455.7 1659569.7 1575798.7 478093.5 664858.9 0 0 916148.5 478992.5 404339.7 973789.6 183142.4 609374 724496.5 322143.3 1390720.4 182044.5 195026.4 764032.3 1013795.7 1377171.9 1195470.8 2095846.7 1622856.3 328980.9 359530 462287.8 606786.6 562015.4 2331423.4 0 0 2898911.6 1024228.4 961075.4 797826.3 483208 484141.4 430320 519744.1 627172.5 691643.5 2005284.7 764030.2 785531 374730.8 480371.3 581802 1032969.5 469106.3 480974 2448996.3 549126.2 488089.4 1147878.3 487627.1 737842.5 653778.9 693184.9 1136846.8 611756.8 1925469.7 616292.2 517331.3 552837.7 606917.4 2183161.8 1012517.4 0 516988.4 398675.7 517789.9 614179.4 805732.7 755553.5 844910.8 546142.2 0 0 0 0 1625309.9 0 452212.7 1272339.6 3016514 691343.1 637458.9 934710.3 602777.5 351371.8 527275 2152673.6 352388.3 363201.8 868899.5 1413617.2 816050.3 395704.2 989159.5 437474 979499.3 461583 346673.8 0 0 1346943.2 1962264.2 1105871 368728.5 887492.8 839809 668370.7 951999.4 1178212.8 578037.6 1135107.3 375677.4 897630.9 899452.6 980944.6 583557.9 324956 617325 529350.3 370267.9 1078035.1 0 164266.7 0 0 562283.7 763670.4 329547.9 532590.4 1379572.3 913763.8 875591.9 1818944.6 489260.2 665266.7 983254.1 823598 461221.6 684735.4 973881.3 1057982.5 581634 1205767.5 695785.4 614456.6 476740.1 706661.4 0 3874812.5 1276878.2 516465.7 725597.1 895406.6 934744.2 486708.2 634413.7 752154.7 419500.6 507974.9 0 1175000.8 840471.3 953309.6 978742.3 366453.5 581075.5 1271705.3 468979 0 0 0 723896 698.7779_25.3 - - - - - 698.7779 25.3 4 699.1739_53.8 0 0 0 0 57303.5 0 646197.3 0 0 0 0 0 24278.1 870210.2 38363.2 0 0 10185.6 0 0 58005.9 579269.4 0 0 0 0 0 0 13984.9 0 0 0 0 0 68647.6 382467.9 0 0 0 98897.2 22374.4 793951.3 141927.9 0 28316.2 0 0 0 0 0 0 0 0 0 0 88716.2 596467 0 0 0 0 0 56018.7 0 0 188673.2 1221766.8 0 115868.1 80605.9 0 0 0 0 0 0 0 91460.2 97254.7 79545.2 69279.6 0 35318.4 0 658454.2 0 66209.3 0 0 0 0 0 0 0 0 48749.3 38092.7 0 0 0 0 0 0 18036.4 0 0 179999.3 309056.1 55920.6 140193.2 287014.4 0 142733.1 0 167308.8 0 171040 487467.3 31200.9 0 303634 310800.8 0 0 192220.7 55051.6 0 0 0 0 0 237415 126756 0 0 321029 165532.3 0 0 0 0 148277.2 511230.6 212704.7 295609.5 80900.3 0 0 0 0 0 0 384817 0 0 0 0 0 0 0 0 0 0 0 112703.2 70047.4 399140.8 1280539.7 0 0 0 0 8029.8 0 0 141976.2 0 0 261627.5 36657.3 0 0 0 42904.2 0 0 66955.8 0 74437.4 0 0 0 0 265156.5 50004.8 0 0 0 0 0 0 0 0 0 114428.3 173170.5 0 0 0 0 0 0 0 102765.2 0 0 218986.1 240427.2 0 248356 200154.7 123753.7 0 0 0 0 0 0 0 287626.7 229645.5 0 0 0 0 0 0 0 0 131441.5 0 305349.5 0 0 0 0 0 699.1739_53.8 C08126;C14731;C17404 Penicillin V;16alpha-Bromo-17beta-estradiol;16alpha-Bromo-135(10)-estratriene-317beta-diol;Penicillin X 2M-H;2M-H;2M-H Multiple InChIKey=BPLBGHOLXOTWMN-MBNYWOFBSA-N;NA;NA 699.1739 53.8 4;4;4 699.2299_169.8 0 0 0 0 0 43262.8 0 103542.8 0 0 0 0 0 38074.9 65473.3 0 0 0 48463.2 0 0 0 0 64834.8 0 0 0 131117.2 0 0 0 95305.7 0 15244.5 128785.8 0 0 0 21089.6 0 0 0 85414.1 60455.6 28634.6 77954.6 13332.5 0 0 0 0 0 0 0 56207.2 47429.8 41577 40324.5 221374.7 29391.5 41263.1 32941.5 0 0 0 0 0 0 0 0 67714.7 0 0 0 51979.2 67962.3 0 0 45640.4 70679.2 0 0 0 0 60849.1 56309.5 65632 0 73771.7 0 0 97038.3 0 0 0 0 0 0 0 0 0 0 0 0 0 61208 0 54574.7 0 77762.7 0 72807.7 0 0 20050.2 0 0 0 0 35131.4 64018.1 0 0 0 0 0 0 0 0 66249.2 14304.3 0 0 38649.3 0 0 0 0 15736.9 0 26358.6 0 0 0 99998.4 94573.1 0 169270.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173531.4 0 0 0 0 0 34619.7 44874.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52116.4 0 0 0 0 0 0 0 0 183369 0 0 0 0 0 0 49368.8 0 0 0 0 0 0 0 40176.4 0 0 0 0 0 0 0 0 50352.2 0 0 0 0 0 0 0 0 0 0 0 59823.6 0 0 0 0 0 0 0 0 0 699.2299_169.8 - - - - - 699.2299 169.8 4 699.5169_294.4 0 739303.9 459078.6 574920.2 574998.4 250913.4 227664.2 101239.9 346133.8 82966.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123124.3 138772.8 729216.6 185528.4 0 158792.5 0 0 0 324660.6 128486.5 182305.1 180942 0 398649.9 0 283689.2 2389389.1 0 146341.3 0 239777.2 0 227154.8 244131.3 0 199373 239625.3 415230.6 0 284514.5 333744.1 374680.6 0 680910.9 495521.7 528524.8 194669.1 302467.6 0 0 294902.5 347802.3 198583.4 373303.8 212664.7 827794.8 0 0 0 430739.6 0 232642.9 376074.3 0 394045.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53509.3 0 77945.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1470262 0 0 0 0 0 0 0 0 0 64138.6 0 0 0 0 0 450924.4 0 0 0 861998.9 0 0 0 0 77841.5 85185.1 0 442796 0 0 342271.2 0 0 110844.4 1157081.4 135874.8 0 0 0 0 0 0 1437662.3 0 704892.2 573762.1 0 173314.4 416107.5 0 920841 774787.4 154873.1 0 0 0 68505.7 0 75651.7 0 34091.5 27373.3 0 364462 392203.6 140838.4 1484397.6 0 258110.7 0 64008.1 553404.6 177911.8 746756.9 0 127897.1 0 238136.5 0 0 0 373839.6 0 0 0 361128 0 22334.9 0 0 699.5169_294.4 - - - - - 699.5169 294.4 4 700.3071_204.7 723719.1 443027.8 462649.1 443543.3 707163.3 940570.4 785875.2 576107.4 801164 733244.8 748619 757560.7 971801.2 910203 944436 648523.9 904974.6 838785 834835 1180618.7 849045.9 924809.5 1015174.8 907092.5 966754.4 756125.3 508581.7 903644.9 1045481.5 780307.7 806893.2 613649.3 772545 850151.1 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518126.6 455456.9 505116.9 505654.9 510230.1 504305.2 896143.1 761219.8 1522014.7 1140536.7 951965.7 772705.9 698506.3 713462.7 786190.2 849320.3 758013.9 830181.1 905936.3 919182.8 789789.1 741411.8 874545.2 822480.7 793587.8 1068496.7 877853.6 572413.5 690414.3 763663 713339.5 746492.9 730378.8 855317.7 1037569.7 858210.9 845157.9 923500.3 761201.3 994718.6 761871.6 1072434.8 740923.5 851665 970614.8 947895.8 892800.4 799550.1 730255 817851.4 530051.3 501097.2 492103.9 516756.9 505682.3 684320 855320.5 864209.1 962800.7 825979.2 734952.1 776901.1 987783 997732.6 1074978.3 1134154 1021500.8 914867.7 731028.1 927563.5 890024.6 918755.7 870787.3 966779.8 866538.4 811446.7 522476.5 518461.7 768569.7 1045127.6 819077.7 621141.1 540677.8 831171.7 826700.5 1137879.6 1027715.2 590141.2 0 820454.8 1065420.1 807004.2 717384.7 614717.7 1006951.6 951333.6 805427.5 648533.5 462418.4 464033.7 864323.2 700.3071_204.7 - - - - - 700.3071 204.7 4 700.6423_24.4 0 1970107.7 2309515.8 2181063.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640044.7 0 0 0 0 2092801.5 2273864.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2657278.4 1450712.6 395760.7 1823797.3 2614012.2 0 0 0 0 0 0 0 0 0 0 2040042.6 0 0 0 0 0 0 0 0 0 1055450.8 0 2817891.7 0 0 0 0 0 0 0 0 0 3330501.6 0 0 0 0 0 618394.4 0 0 0 0 2334226.4 1556878.8 2496699.9 0 2157789.6 2246563.1 0 0 0 0 809704.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3025414.7 0 0 0 0 0 646332.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826037.9 2764734.2 1255723.6 1156623.9 2412575.6 1732692.5 0 0 0 0 0 0 0 0 2681366 0 1042902.5 0 0 0 0 158490.4 0 0 0 0 0 2891084.8 1546390.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2375562.1 4350270.6 1937069.5 1618485.1 1640515.8 1868366.8 0 0 0 0 0 0 0 0 0 0 6143579.1 0 0 0 0 0 0 0 0 0 1310411.1 1526948.4 1780025.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1999227.4 1881000.4 1834596.4 0 700.6423_24.4 - - - - - 700.6423 24.4 4 700.7301_25.2 2452011.8 830248.8 473104.2 479670.1 301860.4 352377.4 2012563 1070023.3 321869 324110.1 1109040.6 514862.5 907189.5 1695261.6 1578181.3 654791.9 956971.4 1576799 872992.7 249367 348618.7 1642477.7 1318158.3 376379.2 446390.4 429422.6 611453.4 433828.8 302222 826291.9 935438.4 1960867.7 512609.1 1241088 4032010.5 301111.4 452760 356005.5 1044188.2 248061.7 201200.4 442206.4 565090.9 2323316.4 1349268 1176224.1 1774908.2 2466883.1 522420.8 543414.7 1146012.7 0 488201.1 411793.4 1100403.3 996008.2 489226.8 461874.2 1007538.4 669070.1 445403.3 1831829.8 3284972.3 517357.7 2633575.8 392895.3 411457.3 2228735.2 426481.7 1296780 880412.3 535543.9 849154.8 3067425.1 470285.6 460684.8 679149.8 382468.2 432602.7 644945.8 412779.8 1072801.9 406652.6 514905.8 3201699.8 497996.6 978181.4 2317024.6 734596.4 590087.4 1995230.1 1245758 610745.3 572605.6 1230491.9 1976035.6 500098.7 650140.9 583702.5 318513 1476385.8 572037.1 634337 528723.8 470222 461015.2 614517.8 494568 506433.4 1987905 372195.5 2900718.6 1454332.6 2844281.4 493055.3 639058.2 532570.7 1599127.8 472141 452810.9 2503035.2 604206.8 3069318.2 679039.6 463016.6 1076306.7 402286.4 2536607.4 421791.7 455804.2 426957.9 483375 461559.1 579893.6 466658.8 1114791.2 2611805.7 0 509088 356122.3 1188358.6 1198187.5 534856.2 895051.9 473050.7 877640.8 383546.1 491029.8 1352667.9 314558.2 900589.2 1422974.1 1038516.9 949122.7 2692160.4 827240.8 860008.5 748710.5 1133856.3 686510.6 747716.6 550874.5 749240.7 1161368.8 843638.2 5106236.7 885166.6 1507768 845851.8 731022.8 732586.4 652712.7 1058931.4 1319506.4 1298907.6 800032.6 815258.4 596886.9 933801.4 745428.2 2412556.9 656513.8 761488 594707.5 641641.6 646905.6 506530.5 578726.6 527225.4 806311.7 784543.5 588738.9 799658.7 576505.1 739965.3 712111.6 682208.3 624662.7 511843.8 962432.5 683753.8 808602.5 382418.7 3287854.3 454467.6 1462700.3 592051.4 335533.5 548595.3 682423.8 770490 743569.2 903444.3 2786203 354513.6 2896673.1 1821664.7 614741.5 664168.9 370358.7 1026843.8 438970 613415.3 512174.1 2441505.8 335446.8 1439128.6 2162293.5 576712.3 505994.7 2304885.5 916678.9 605841.2 647729.8 0 526454.7 608457.7 1229445.4 412916.9 469499.8 275997 573635.1 1807454 907523 890444.9 261558.9 483919.8 700.7301_25.2 - - - - - 700.7301 25.2 4 701.2924_169.6 151818 86126.6 21028.7 55583.5 151500.2 203594.2 149666.1 36606.9 93956.2 130402.8 159202 79452.1 149453.3 121226 66719.9 74706.3 0 141941.6 130004 92283.7 52916 168645.1 144425.2 76411.8 63765.2 161113.7 107227.9 225876.8 133360.1 214763.8 145288.7 135254.2 95826.2 73400.3 66818.8 103652.1 138980.2 79211.8 0 103772 0 157243.9 145790.5 102045.1 133472.2 200405.3 37496.4 63332.8 130383.5 51248 64211.2 64830.5 89380.5 29588.9 138763.1 205986.8 70173.8 150672 59007.6 111749.8 124112.6 238764 141554.8 216306.1 116352.5 120397.8 106612.6 71135.7 67355.5 0 197070.7 0 0 0 83440.1 54016 57120.4 0 107191.1 178991.6 146677.6 129561 0 92323.4 145381.2 120501.9 118519.8 65899.7 118057.9 55268.6 94771.1 180554.2 0 0 101091.2 111341.6 81069.1 71347.3 210899.9 69128.8 67545.3 93221.9 52752.7 66848.2 0 49119.2 136003.1 130419.5 82956.4 141332.9 84505.7 132849 80579.2 79231.2 135628 71261.9 0 126566 114582.8 152221.1 66200.4 0 121299.4 327408 132746.5 70754.3 145166.7 110545.3 92884.5 205045.1 0 141879.3 120541.2 134768.9 0 0 96904.1 0 145022.3 93558.2 198747.7 81732.4 128662.7 0 160948.3 95540.8 86628.4 79306.3 0 0 102831.5 86925.3 0 79462.5 123359.5 0 0 73156.1 63954.7 82479.7 141111.7 153805.9 0 0 127468.2 162893.1 0 89413.9 101790.3 0 47091.8 113142.6 70328.7 76586.5 93321.7 149140 0 112538.7 0 0 0 65586.4 0 141907.4 0 158314.5 162312.1 0 88306.8 0 0 0 126501.4 0 323235.5 0 104348.6 97324.8 0 0 0 86046.8 0 128153.1 68268.4 0 89993.6 0 199426.3 0 0 0 83758.3 0 78898.6 60679.9 168608.1 205581.6 0 0 205936.2 80981 0 78871.3 0 168506.8 0 0 72805.8 0 106795.2 0 0 58974.5 0 0 103139.4 159336.8 0 0 0 0 92134.1 0 0 0 0 701.2924_169.6 C12750 Bisibuthiamine;Sulbutiamine M-H Unique NA 701.2924 169.6 3 701.3079_204.4 205270.2 208926.9 147216.8 156772.7 163727.9 251110.2 246355.5 141691.1 228489.9 178833.9 243178.6 209946.8 210302 231046 216577.4 161583.6 194859.4 205675.9 284846 198393.8 195087.6 140724 228363.3 205942.2 221822.4 143003.7 155305.9 99324.1 494409.8 224237 204400.9 243356.4 198395.8 199278.6 211864.5 234636.8 209005.3 212450.9 240399.7 205917.3 276283.9 213578.7 199878 182736.8 184496.3 229065.3 171827.5 196629.7 140913.4 182022.5 154596.6 137100.7 80659.7 106762.3 227508.8 214461.3 248884.5 227285.7 283003.9 243868.6 155984.7 238372.2 196478.4 302319.6 71933.6 218029.3 210816.7 208218 240237.5 222069.6 226973.4 167665.8 236365.1 281378.3 121201.1 90144.9 214380.4 279539.5 211245.3 237557.6 222415.6 264804.5 217208.6 198678.4 210618.6 236682.8 286165.8 233557.9 248748.2 225127 224098.1 143087 243598.4 271558.7 205733.3 183290.5 213718.1 120493.5 132640.8 134161.5 116456.6 89701 90702.3 186124.3 375915.3 225294.9 203470.8 196873.4 237447.5 191103.9 225360.3 128679.6 231383.6 255644.6 236660.5 231369.4 214254.9 246716.3 204938 234648.9 207554.6 212749.1 256515 151178.2 218922.7 217980.1 0 256344.2 248390.6 218148.4 255176.9 245398.6 220594.6 238571 265823.4 218185.9 204101.5 0 269800.7 278515.1 232374.5 149361 235212.1 204730.1 236192.8 182602 96177.5 108328 113635.7 111576.3 102995.2 129198.8 217794 212376 280516.2 0 305035.2 227832.2 204785.4 203071.9 234177.7 248870.1 198600.3 242146.3 244661.6 0 223920.9 232324.5 278196.1 248790.4 237829.6 339743.2 242632.1 126318.9 145493.9 193448.2 160030.3 204732.8 155495.4 237372.3 308286.5 225410.2 208352.8 193338.3 157939.6 221382.2 170788.5 250685.1 162711.3 199799.5 238538.1 210321.6 269438.2 229101 197326.3 222463.1 184720.2 77655.9 87487.9 113480.9 123703.4 125705.8 182702.3 198277.5 225302.5 217082.4 186100.5 199850.8 231609.7 199125.8 261161.9 278573.2 255267.8 233265.1 192687.3 213232.2 221067.3 217528.8 209753.6 253921.3 225592.4 209851 134903.9 137234.4 202425.5 215790 205898.4 193560.1 165374.5 222172.3 237254.1 249299.5 225355.6 166954 0 224949 303065.7 247806.5 200115.3 184144.5 224788.7 306833.4 219096.3 149284.2 121457.5 122462.1 443959 701.3079_204.4 C03300;C16431;C16449 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin;trans-Zeatin riboside;cis-Zeatin riboside 2M-H;2M-H;2M-H Multiple NA;NA;NA 701.3079 204.4 4;4;4 701.4274_245.5 784528.4 439688.9 347094.6 355540.1 649131.8 613856.6 548079.4 636300.3 673357.1 604074.9 688105.7 702617.6 698558.5 965385.2 735572.8 626193 792357.1 1009500.9 668912.3 861492 788253.1 921741.8 895629.3 808909.2 1002434.1 454326.1 420561.2 1126177.3 1085005.6 1019541.8 1071233.8 1069711.9 942121.8 854733 1547581 1095316.7 1218268.4 494700.7 620217.3 558382.9 576235.1 521898.7 520653.6 576350.6 469646.2 575062.5 460126.7 446205.6 487001.6 506748.9 445692.7 468672.9 371410.8 319922.6 596027.5 591353.9 539167.5 649240.7 933499.1 687251.8 1179996.8 1063107.3 759663.5 760088.7 712357.6 1146332.9 479591.2 800981.3 656036.3 667466.4 918363 915236.9 623244.4 952187 531675.7 498951.4 1145295.6 381125 1162698 955033.1 994009.1 1011239.3 1067521 366456.3 539432.1 696657 463454.3 759385.2 619827.8 516391.8 858971.6 738894.3 617108.9 757899.5 566705.4 825674.2 543892.2 487448.9 549072.3 925264.8 592656.3 620780.9 600310.3 970049.3 683833.1 478401.3 942384.7 399167.2 516988.3 567796.5 714674.2 1082366.1 943190.6 833249.1 734204.5 425496.3 504228.5 540902.1 539589.7 603856 698514.6 754912.4 295804.3 338575.3 707379.1 486166.1 876204.9 1232967.9 662104.1 711509.1 766379.8 477576.8 1251555.8 746117.6 825028.6 1424010.6 962273.4 0 563847.6 838133.6 1305218.5 844874.4 750302 896260.9 762506.7 949661.6 577147.8 488542.4 726327.5 415680 283692.2 249791.1 576004.8 998395.2 908986 723644.9 335520.2 783026 437179.5 433558.9 585133 657863.1 372486.7 782600 949034.1 901623.9 561375.5 507646.5 617791.8 899361.2 885845.8 427397.7 775233 438678.9 567912.7 657592.5 1079972.4 867758.3 673759.7 906884.6 625496.4 865957.3 865602.8 968959.5 613934.1 570340 1195580.7 800785.3 1379917.1 721457.4 863922.2 1408339.3 855769.2 697300.5 783214.9 780089.6 683382.1 634639 697816.3 674611.1 352961.5 341547.2 290094.7 662520.6 1048715.6 545471.6 743775.1 1012780 555428.1 363633.2 896987.8 357093.9 434422.6 1071521.4 655821.1 688963.8 812754.4 814902.8 670535.9 629605.2 661648.4 708495.3 249192.4 284605.7 1173454.7 712426 927244.4 600148 886290.4 695729.6 1024402.6 1130493.9 799572.5 1037742.2 0 800339 699291.9 1223390.8 1137757.6 866700.3 778250.9 628111.5 791828.3 457584.2 645257.9 714913.4 624183.2 701.4274_245.5 - - - - - 701.4274 245.5 4 702.3207_222.2 858362.8 173542 175749 117522.9 285293.5 503193.5 488898.2 408884.9 503806.4 376905.3 224783.6 383199.1 475005.3 584162.4 480089.9 362521 321943 646959.8 498979.3 512413.3 274735.4 539768.9 461504.8 484204.9 494115.4 168098.8 165327.4 411290.7 663230.2 306804.6 266645 398272.5 280114.7 301885.3 133658.5 222882.5 572215.4 405626.9 407454.9 355845.6 491852.4 379088.8 479221.1 324437.3 342399.9 477238.5 288183.3 376250.2 127855 135481.8 86342.7 396478 236364.8 264484.7 554120.2 594618.4 512921.2 535674.2 485506.7 565647.3 529553.5 446211.6 497012.5 579553.6 608866.8 405565.2 640155 336303.2 318214.9 249177.9 376386.7 342937.1 384660.1 582692.7 164137.3 148546.9 456968.4 505640.5 376707.6 282355.4 414994.5 373584.5 204684.2 249259.8 502246.9 509395.4 440816.1 339579.2 402782.7 73981.7 476130.8 387994.7 368565.3 533446.4 146559 313286.9 6129.6 126104.9 37679 120475.6 326743.9 313706.7 298915.7 426923.2 331390.6 498898.9 218383.8 518506.7 222097 378770.6 473981.9 622027.4 665961 713603.2 327295.5 583003.6 372779.3 270158.6 476817.2 353928.7 699378.6 345505.7 392483.7 188041 369212.1 122608.1 281929.6 575655.4 345009.7 388355.2 600487.5 195941.3 171832.4 481253.1 417724 426243.6 149753.8 0 203588.7 144694.9 329169 275498.6 543917 387475.8 408221.1 212977 138771 107258.8 219349.6 309138.7 241454.8 264083 325503.6 374445 470283.7 524913 346767.3 300084.5 297998.8 265155.1 519200.6 376029.9 268004.4 262256.6 306127.6 0 324536 189476.4 372776.8 328763.3 279776.9 432446 391685.5 252619.6 860319.2 392175.3 0 387286.4 278151.9 329881.2 338559.7 409606.9 233936.4 250346.9 1267934.8 276366.3 261636 430273.1 336882.2 267479.3 344076.5 489040 345483.2 275634 573137 342530.8 0 287679 252967.6 226329.5 321573.6 373691.1 238292.6 281590.7 371673.8 557301.2 263594.7 289883.2 288283.9 339955.6 308609.2 305951.5 468505.1 387114.9 291004.5 275012.7 0 265248.8 245352.5 360818.2 742880.9 226364.4 302101.3 350667.5 286446.9 291998.3 315873.9 288359.9 0 333909.4 0 306881.5 355589.3 810411.9 0 215589.2 360647.2 1029992.1 762626.2 240465.8 307263.6 0 268863.9 0 654660.1 0 263806.7 702.3207_222.2 - - - - - 702.3207 222.2 4 702.4306_245.9 1254953.3 481653 310685.3 0 652688.9 716907.6 547879.6 658110.4 669755.3 632821.7 788490.2 754620.7 874968 1059804.2 797172.2 788056.2 891191.9 1175754.1 858727.9 942464.6 718456.6 1070361.9 1118400.8 872475.1 1077428.9 493153.1 423374.9 1374941.6 1178973.6 1300337.5 1676322 1363295.2 966924.5 928183 1198222.5 1373063.9 1532335.9 413660.2 517148.4 579450.6 660139.8 435801.2 484482.1 590759.1 453240.9 745920.1 314546.6 379536.9 530000.7 486939.1 414824.9 555947.3 436478.7 336780.8 624468.2 661928.1 798013.2 708264.3 1045778.7 662056 980226.1 1273022.3 838336.8 763496.2 766567 1231536.6 403751.9 792295.7 571971.1 695505.4 1065966.1 1023519.4 803398.3 1178327.2 661289 698455.7 1482621.7 431609.7 1223535.7 1037413.5 1220416.1 986681.6 1244646.3 508335.1 528771.8 767169.7 472184.6 832302.3 757793.2 383837.7 1318833.4 668369.7 508945.2 979209.3 549544.5 957415.8 0 594639 903889.9 1363506.3 732427.4 784608.8 760223.8 1165803.6 565896.4 947842.4 1193487.5 192118.6 349147.1 663069 1160553.2 1164886.8 1175052.7 1041825.5 622630.3 451734.8 294818.4 449141.3 562998.9 640163.7 740070.6 1330653.8 246168.6 348352.1 743160.6 259471.9 742025.1 1347838.5 724202.8 756882.4 842402.6 599885.6 896908.5 841555.9 937592.1 1571956.3 1136832.4 0 726542.3 815286.7 1466115.1 796429.7 1189000.8 1340694.9 915511.9 925792.6 455073.8 601893 885114 385211.7 0 949944.2 508260.6 1171446.6 571632.6 836486.3 351188.9 1246596.6 557737.2 529323 470630.1 589159.1 351655.9 693307.1 1117992.4 848914 503867.9 261977.8 742603.3 947137.5 851345.6 408795.3 761962.9 1043991 527522.6 730731.2 1075309 992144.7 709413.7 1121155.2 615790.5 1171518.5 1114437.1 1044815.5 466231.7 418279.3 1463797.5 929597.3 1458728.4 499611.2 1036925.2 1874273.4 1028621.8 509913.3 732615.5 854760.3 655645.9 1065705.2 852184.2 656153.8 211542.3 439816.9 341023.9 830193.6 1328587.3 541268.5 794971.4 1075401.8 545237.3 246812.5 1001579.2 698348.3 518149.6 1267926.7 605347.1 796588.5 450695.9 854562.7 985258.9 618323.1 542686.5 662866.4 0 342051.2 1183057.5 964765.3 1065504.6 567669.2 935567.7 911878.2 1301089.5 995604.9 865021.8 1374088.9 0 1012094.7 942588.5 1662599.5 1209573.8 1269045.8 764022.4 681598.4 829115.7 532586.2 705230 548719.7 242391.6 702.4306_245.9 - - - - - 702.4306 245.9 4 702.7281_25.2 1173011.5 401815.6 945739.7 1058768.8 601030.8 823141.8 711831.2 560046.6 756739.9 580575 1002139.7 818012.3 646489.1 578477.2 629955.9 728233.3 912735.2 682158.3 704290.5 751514.6 819188.6 679333.4 566467.2 1323702.5 844341.3 1066105.3 1082609.9 1006141.6 754074.9 680460.2 777168.9 707524.5 1247501.8 695865.5 513444.7 689031.6 837842.4 966579.7 740229.8 685154.1 529375.7 1010809.1 689470.2 677102.9 572605.8 714584.9 687211 811823 1364878.3 1159054.6 2998421.9 356557.2 778598.3 770238.5 797848.2 1380887.7 892495.4 794672.2 603942.3 1276736.1 762220.9 514952 2952772.3 622822.3 1212100 691491.4 631552.5 779828.8 720754 648539.7 572599.4 1098481.7 665824.3 623459.1 1033065.5 1025503.1 842556.2 685186.7 677619.9 679967.3 752164.1 597389.1 691353.8 814080.2 952258.3 652991.1 804197.5 580697.4 735320.9 1126939.4 669185 638767.6 1134560.5 642986.3 942176.3 640980.4 785670.9 1213223.1 1033121.2 441949.7 1163618 945060.5 1043073.7 740468.4 708666.7 839325.7 667785.6 747797 868287.7 640086.6 738558.6 2145767.5 642506.7 667026 727777.5 944307.8 892162.3 724544.7 730652.1 736321.7 647241.4 881787.2 754085.3 1168768.8 756967.3 685685.7 565607.1 807303.6 676211.3 719870.6 767100.1 776572.7 814997.9 718916.9 1031609.7 787541.5 578083.5 0 821147 721113.4 773031.4 624896.1 706649.9 670010.2 634587.3 2936116.3 734443.4 819483.3 632284.3 768021.2 1055018.5 3013542.1 655707.3 954871.7 353129.2 847596.4 930981.2 782426.5 1160500.5 683537.5 951939.7 708371.9 953752.2 804516.1 590676 495501.3 851622.9 1040993.8 877888.7 676732 694658.1 618975.3 863444.9 1279550.8 1572909.1 604550.3 689573.5 548604 705349.7 1094963.1 866151.2 789382.4 815056.3 669537.5 736900.5 732507.8 536736.3 703660.4 510184.9 1017460.6 884725.2 739209.7 610925.8 988127.3 786263.5 794500.5 1076882.3 876427.7 496818.6 287591 1429029.3 1102408.9 849113.2 648128.1 470135.7 373581.3 1784738.1 505973 666162.3 1016769.6 711664 659418.5 1345170.3 487426.2 911747.8 747185.6 660121.6 563114.1 1290367.8 783019.5 623526.9 704638.5 1091871.2 932882.6 492465.6 615219.6 709279.4 522983.1 695688.8 689463.3 831093.7 1497300.4 928181 632543.3 0 967150.5 854788.5 341905 960155.5 899249 780506.5 731018.7 486419.3 1401547.5 1381588.8 1996388.8 753842.3 702.7281_25.2 - - - - - 702.7281 25.2 4 703.1206_36.7 0 2169981.2 1894181.1 2128089.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2403993.8 2709731.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1685046.2 1126778.9 3523000.4 2791254 4847706.9 3516715.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2843400.1 3458172.7 0 0 0 333596.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981471 2024444.6 3433322.6 3771095.9 2831895.4 3056026.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845205.6 0 0 2311757.9 0 0 0 0 0 0 0 0 0 0 0 0 0 316188.9 0 0 0 0 0 0 0 0 2421926.7 2639330.3 4719222.5 2479122.2 2248479.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3053670.9 886203.6 0 0 0 0 0 0 0 0 0 0 1655996.6 0 0 0 0 0 0 0 0 0 2845990.9 1487206.9 1230794.7 4399919 3148760.7 3784387.1 2231705.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3745614.4 3342037.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996067.2 988481.8 1340800.1 0 703.1206_36.7 C04733;C06118 4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate;4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate;4-(4-Deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate;Unsaturated digalacturonate 2M-H;2M-H Multiple NA;NA 703.1206 36.7 4;4 703.3231_218.3 0 261796.9 130687 96365.8 189769.1 316624.6 304393 221678.5 232295.4 284117.6 239067.5 200549.1 284107.4 342216.1 288522.4 217687.4 241681.5 258550.4 272489.8 260538.8 267128.1 390881.9 213730.8 268179.6 294539.9 222241.7 180461 224374 311497 175414.4 191101.2 213442.1 194779.3 194625.3 89491.8 129754.1 173316.6 234379 226372.6 211787.9 278922.1 305820.3 238985 188006.6 352532.1 273481.4 169877.6 228015.6 227126.2 148021.9 195652.4 277566 117508.2 133925.5 262117.1 190121.6 182685.7 186614.6 206583.7 421624.5 212101.8 0 189636.7 216412.7 247610.9 247006.6 206741.4 182032.6 146736.5 203900.7 0 254829.9 168437.5 292648.6 123373.2 0 185006.7 176063.7 164216.1 163733.7 233766.2 134691 0 118890.9 266552.1 210962 177414.9 247684.7 240226.2 0 236223.5 616440.2 661412.7 266067.5 109705.6 133833.4 238887.9 184493.8 500042.3 175552.6 0 119689.9 119970.4 126842.6 117675.5 138456 268415.6 132964.7 0 0 146214.9 168152.8 0 0 537051.5 150801.3 0 297025.8 0 130099.2 181771.1 0 646829.1 0 0 0 0 589940.5 0 404546.9 155503.7 0 0 0 324874.2 0 0 0 0 0 0 134679.1 295557.2 130586.6 0 0 0 0 0 163239.4 0 0 117214 0 0 0 86125.5 100052.4 486592.3 0 245734.9 97850.6 0 0 0 0 0 0 222297.2 0 660529.5 297698.4 159300.2 0 0 0 0 255713.5 0 0 0 145928.5 0 0 0 0 0 210597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285130 0 0 0 0 134801.4 443494.4 98027.8 0 0 156147.8 0 0 564244.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410176.7 0 0 0 0 0 0 0 0 0 0 703.3231_218.3 C08699 Methyllycaconitine M+Na-2H Unique NA 703.3231 218.3 4 703.5012_19.7 0 0 0 0 866459.6 621493.3 0 0 0 0 58974.3 61243.5 0 0 0 0 0 178047.4 0 1057304.8 384164.1 0 0 750218.4 195724.9 0 0 326394.7 0 952457 529853.3 0 215731.3 242652.3 0 0 0 45450.8 26847.8 0 382454.9 0 564556.3 0 0 0 229054.8 0 0 0 0 0 0 0 0 467388.1 314384.8 0 1517819.7 0 22044.9 579186 548276.8 0 558603.9 0 577658.1 0 0 829852.6 270365.6 0 0 0 0 0 0 388331.1 0 0 872775 0 489474.8 507668.1 0 0 160706.4 1590.6 0 0 0 0 0 0 195987.2 314229.3 0 0 0 0 0 0 0 0 0 811230.7 0 0 0 0 0 0 0 303544.3 0 0 240560.9 0 0 970705.7 0 0 0 0 0 0 0 448545.6 697626.6 0 110372.7 60972.8 0 342849.5 0 1257475.9 0 0 187405.5 0 754469.3 0 348270.4 536377.8 419311.9 941449.3 0 0 0 0 269271.9 0 0 0 0 476245.5 0 0 47752.6 0 0 385535.4 40634.4 1101172.9 645892.4 0 177101.1 162218.4 685060.1 134707 0 0 952826.5 0 0 0 0 0 0 0 0 0 138783.7 0 0 0 0 0 0 599604.1 0 310129.6 0 0 338750.8 499579.2 0 0 0 0 0 0 0 0 1387081.8 134374.4 1210175.4 0 99055.6 0 0 0 0 0 0 0 0 0 373278.7 0 0 0 0 0 0 0 131578.3 671605.4 0 0 0 0 224746 0 0 381898.1 150710.8 0 0 474041.7 0 0 0 0 0 0 0 703.5012_19.7 C05809;C05813 3-Octaprenyl-4-hydroxybenzoate;4-Hydroxy-3-octaprenylbenzoate;2-Octaprenyl-6-methoxy-14-benzoquinone M+Na-2H;M+Na-2H Multiple NA;NA 703.5012 19.7 4;4 703.5379_211.2 0 0 143881.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234397.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380819.7 422822 0 0 389338.7 452744.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100237.6 394474.3 397196.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82442.2 0 363917.4 0 0 437075.6 413079.5 0 0 0 0 0 145941.9 0 0 0 0 0 516557.8 0 0 0 0 0 0 0 0 281592.1 0 153353.7 0 0 0 0 0 0 0 0 0 0 0 0 0 84953.6 0 0 0 0 0 0 349884.1 343471.8 0 0 315839.3 271736.2 0 0 0 0 0 0 0 0 0 0 0 0 0 59441.9 0 0 0 0 0 0 0 335918.7 397999.7 0 0 0 122718.9 0 654187.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457128 362725.7 0 54006.8 370743.2 440556.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89794.8 0 0 0 0 0 490108.7 373201.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351900.8 378134.3 0 0 703.5379_211.2 - - - - - 703.5379 211.2 4 704.3379_250.4 1837062.4 389938.7 653433.5 381011.2 124504.8 374178.1 909555.8 571170.9 527318.5 0 846319.1 417753.8 543369.8 568941.8 359001.1 353852.6 207073.5 248330.3 285744.1 59856.6 0 148047.8 497615.1 84730.9 148717.5 897408.6 539812.4 207922.4 67045.8 937313.1 0 281314.5 185262.9 219641.7 1708105.2 161721.3 64532.6 224008.7 919380.4 54579.2 943276.7 26360.1 1291853.4 78602.1 284382.6 224859.4 0 812862.4 142958.9 56300.6 123718.1 0 90655 36399.6 87601.4 86579.5 682530.4 348184.8 206962 78962.2 109487.4 241621.2 187547 57647.9 350024.5 275514.4 492274.5 150968.6 1197223.3 728264.4 1385021.3 152580 244911.1 263612 205940.9 80751.8 324393.7 1472418.8 594989.5 1347496.2 482199.6 364479.8 1585344.4 0 455377.1 272494.6 391024.3 0 2696283.7 0 104159.2 638176.8 300081.6 165395.2 0 909052.7 0 22672.5 0 111423.4 325662.6 212696.3 246280.8 97766.8 570287.3 178397.1 806233.8 230895.7 764634.3 294502.1 0 642614.7 508554 598544.1 2285676.1 233353.5 0 787400 0 430222.6 285654.8 915945.6 0 189128.9 0 275192.3 168950.9 117073.2 0 141432.4 341920.4 3059027.8 201120 860551.7 184403.6 85644.2 0 0 81586.4 132379.1 100151.4 0 134258.3 148058.9 196822.8 150151.7 255814.7 140559.8 152581.2 420264.7 491093.7 516557.9 0 956173.6 93483.7 0 0 0 0 140474.6 0 0 0 0 0 93027.8 0 0 0 0 0 0 0 137925.9 86605.7 0 0 0 129669.4 0 0 1505341.9 0 0 0 0 0 0 0 0 0 89764.1 0 594978 0 0 0 90294.1 0 369319.4 0 0 0 0 0 371813.1 376144.4 373289.8 381948.6 368542.8 374274.2 0 0 376031.4 368853.2 393421.9 0 391335.6 0 412560.5 0 0 381783.7 388347.6 0 0 378411.2 0 0 0 0 431266.5 0 0 0 0 399203.5 381074.5 370432.5 0 370194.8 368405.1 371594.9 381817.4 464141.7 0 0 704.3379_250.4 - - - - - 704.3379 250.4 4 704.4988_20 305659.1 0 1131682.2 486572.9 275587 2155066.6 0 0 0 0 455379.6 366161.9 567133.8 400227.4 210398.7 0 472773.9 496342.8 635588.1 173719.3 499400 233814.9 248216 531111.1 245112 989547.7 880571.7 0 338642.2 644845.4 0 0 857372.2 820399.1 971295 3457904.6 503472.3 417695.1 269389.6 452875.1 224096.7 468377 658318.9 284388.9 0 0 308307.9 0 225415.4 558441.2 0 0 0 0 534501.9 0 0 2436369 0 317114.8 0 0 244326.2 0 249099 0 0 926623.4 0 181875.4 415507.8 0 0 366827.5 0 0 0 0 0 0 0 0 0 146974.5 0 361199.4 0 0 534124.5 770053 653174.5 0 0 353685.2 1580118.1 0 0 0 0 0 0 0 0 183812.6 848671.4 0 303942.4 0 414841.9 0 0 0 0 304154.2 0 0 844435.6 0 0 0 0 1292506.4 0 0 274118 148492.2 0 0 0 0 424031.8 0 0 922375 0 0 0 0 215425.6 0 763281.2 0 0 0 559449 976910.4 0 0 0 0 0 201832.8 1403842.7 415778.8 0 522934.7 0 0 0 334962.6 0 625395.6 0 1070149.6 1972326.7 0 0 48404.5 1930045.6 233054.2 0 293414 681119.2 0 0 753161.2 0 0 0 0 0 0 400021.7 27614.1 636740.8 610854 0 0 279304.7 529397.2 0 453260.5 0 0 458791.6 0 0 0 0 0 539811 0 0 328758.2 0 0 0 0 380192.3 673150.5 0 0 2842613.7 0 538408.4 357504.1 0 70107.9 247991.9 0 0 248802.9 0 0 0 0 0 1278492.7 247630.3 0 0 0 0 635377.5 0 384536.6 994794.5 0 584349.9 347466.3 217790.9 0 0 0 0 0 1072312.7 704.4988_20 - - - - - 704.4988 20 4 704.5981_22.6 0 7645260.7 1111706.6 0 766932.3 2658301.8 2691882.2 1668265 0 1134649.3 2171859 1727929.7 1730688.2 5830921.2 3160504.3 1816438.3 1133050.2 1109791.3 1844354.2 1293023.4 1596082.6 832173.3 2097957.9 2692065.5 1374129.3 0 1038050.3 3680254 2565233.6 1937785.5 932333.7 0 2402763.7 2182167.2 2755875.4 1950582.2 2108724.3 2545363.3 1917329 867207 2215649.8 5923246.2 1943149.3 706675.8 1862813.5 1237425.2 911239.9 2687397.8 0 0 0 0 0 0 2101946.5 417635.2 2384994.9 1620874.7 1203851.6 1008969.1 2550452.6 1463439.1 2807747.2 1382244.6 2398622.9 2707192.3 2153357.2 2471705 3054169.2 2836483.9 8202591.9 1827830.1 984456 1686398 4420438.3 1014704.6 1974485.1 5469227.5 3193032.9 1673433.4 2068368.5 2985713.2 2236899.6 1589744.5 0 2232262.8 2457591.7 1654515.7 350947.5 1185987.9 2030608 2634625.9 236162.4 2440630.8 1878092.3 726963.2 1079995.3 0 0 0 0 0 0 2611106.6 2630043.9 3248053.5 1297540.1 1836079.9 7653070.8 1680763.9 2766568.1 833905.4 1820175.5 1009822 1364882.8 1546115.3 2179384.1 1480344.5 1568237.3 2289757.6 2247101.9 1431579.3 1885440 7064780.6 3184288.3 2199327.9 2001347.5 1669093.4 1578879.3 858455.1 1740153 2256801.2 2183576 1551146.1 1683219.9 1563763.1 1380199.1 0 1433518.9 2366104.4 1344728.2 4451634.8 388308.8 2275661.3 1903967.4 2990976.4 0 0 0 0 0 0 3417210.1 0 980045.4 1892762.5 1746601.5 2999605.3 1006609.2 1981656.3 2508106.2 0 2557332.6 2843445.2 4989122.1 1429464.8 1850252.7 2777974.4 4451243.4 3340702.8 0 3469361.3 2683012.1 0 0 0 1651992.8 2584409.5 0 1284888.8 2910283 956553 1653581.3 0 1860111.2 2937427.5 2321982.6 609604.7 740292.2 640730.5 974817.2 0 1523680.2 419890 5345532 2555978.2 0 0 0 0 0 0 1857833.8 1297018.9 1403660.7 1357477.8 970002.2 1155914.2 2515977 2237164.1 0 365203 1555754.7 5125647.4 2489842.1 2874395.9 228247.3 2255989.1 2891027.7 1751450.9 1336930.4 2560980.2 0 0 1358267.8 987470.2 2266290.9 2255590.7 3887337.5 973141.2 1283190.1 699845.9 2270420.4 2311600.8 0 2216690.3 0 0 1023956.7 3973725.1 1858079.5 2274209.3 5393322.9 0 0 6600165.7 2355657.4 704.5981_22.6 - - - - - 704.5981 22.6 4 704.7259_25.3 6054524.6 1348682.6 503314 767388.6 393002.3 1152905.7 1818815.2 2130588.5 2189309.1 996433.2 1821479.7 2202796.6 1221706.8 1893539.8 1102180.4 4251224.7 1151776.6 1309617.4 2049781.2 1372447 1661431 482585.3 2207275.7 2733582.5 1134877.2 705672.2 546834.9 1804506.1 0 2262260.6 1240875.1 919017.9 796993.9 5326335.4 1372039.8 1629303.7 3868869.9 2892650.1 851230.9 2734910.9 2674939.8 1861150.5 2682368.3 1737707.6 414523.9 2723242.1 1728305 2845054.8 674460.8 1813815.9 0 0 1109776.6 234222.9 0 1127595.7 1632989.8 2980911.5 3109988.6 3394732.1 853671.4 3380386.9 3000020 1362389.3 2447035.4 1207682.9 2657900.8 1112596.3 4256985.8 429125.5 1167238.8 1140376.7 2620895.1 2414859.5 302859.7 186019.3 776197.4 2774636.6 1953118.4 2021657.7 1910856.9 2833978.6 2266639.6 2465948.4 2842622.3 1806034 1212091.2 5304949.3 428429.6 2753177.3 1690552 1440394.8 927288.1 2446589 776618.8 2780709.6 1950447.6 194297.9 605620.9 0 0 965065.9 779630.7 883927.1 2005593.3 4242202.7 3661600.2 652086.8 1288379.4 1420532.3 584476.6 3976312.4 2437227.9 1717745.8 1537359.2 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85647.9 91709.3 65172.1 68045.5 49589.3 74506.9 30968.3 67598.1 101686.7 147652.4 40895.6 28408.6 56946.3 51014 71040.7 30116.5 39560.1 38391.2 81153.5 51628.5 84430.1 38959.7 141134.9 45671 48320.5 132003.2 53984.8 59766.2 25147.2 39705.9 129251.2 60906.8 79316.2 38462.6 50675.2 51419.3 101735.8 50019.1 58480.8 39329.6 34259 29361 26704.9 108175.6 37009.4 152014.5 114614.8 50696.3 56145.2 42332.8 51238.8 48623.2 111241.8 54678.2 195709.9 60684.5 58463.8 86453 73645.2 83039 31338.8 104186 55990.6 51902.9 47397.6 61517.1 49263.9 58385.8 27402 56104.5 61348.3 63059 68598.4 70387.5 54898.6 92416.9 96735.8 102335.9 42761.7 94583 68410.9 68375.7 41837.1 62680.7 20946.9 36397.4 42778 23781.8 83399.1 62403 31353.7 55459.9 54308.1 64355.3 49008.5 60594.1 33301.4 72165.2 57664.8 36132.2 88759.8 87369.3 113906.7 62253.9 30949.2 63684.1 27176.4 83422.9 76317.3 48541.2 49685.1 90286.3 64974.2 35757.3 74991.1 47247.3 62927.3 83434.8 77678.6 52640.5 85001.6 29784.7 64265.4 62910.2 188130.1 48470.4 61764.1 42823.6 0 69790.4 30152.5 90411.3 48393.7 112081.1 32072.2 189059.5 72079.2 44002.7 79701.4 80965.7 56852.3 81245.9 88585.2 78365.4 79425.7 40384.2 153165 24446.2 65525.9 77545.3 53324.4 52306.2 50777.3 35311.1 54550.1 58229.8 85202.8 33536.3 87143 62218.4 31594.2 47516.6 40345.3 59281.3 48958.1 50749.2 131646.3 117434.3 53236.1 83858 29077.2 62277.9 48888.5 31562.1 58524.4 84209.8 41772.2 147758.7 52394.5 34576.1 32710.1 45703.2 68330.9 103171.6 54412.2 70345.3 56357.6 121730.3 160451.3 31935.4 15139.2 46455.8 66129.8 56416.6 89175.1 91933.5 83733.1 68800.8 21316.3 96283.1 67974.9 25840.4 0 95340.4 109046.3 42777.8 37012.4 62029.2 80715.7 30491.5 58379 139723.1 61606.6 58886.9 31513.4 71179.7 70960.8 48468.7 30245.6 35169.3 29071 90221.3 73409.7 37377.1 73933.7 0 39980.2 44137.8 174811.3 89141.6 62931.4 67778.9 57015.5 123942.1 70205.2 73279.6 50468.9 101694.1 709.2589_169.7 C08786;C11568 Trichilin A;(51213-Triaza-indeno12-banthracen-13-yl)-acetic acid ethyl ester M+Cl;2M-H Multiple NA;NA 709.2589 169.7 4;4 709.5261_235.9 1335389.2 1901010.4 1716270 1678528.4 883596.7 1138740.4 607492.5 859283.3 1184725.5 1507486.9 1230438.5 847388.8 1069616.9 832319.6 799169.9 1186240.4 1059404.4 984512.6 1568043.7 1470734.7 1309274.6 1194806.6 551299.4 1240707.1 1063380 1714960.9 1535892.9 1149760.2 826719.2 1381606.6 1216175.3 1000316.9 1154861.3 1070172.9 1471625.9 1016615.2 1980614.8 984500.4 831284.2 1822636.8 639680.7 1677434 2393448.3 2756216.7 2241188.2 1453144.9 2416189.6 1133045.1 2737767 3397266.3 3005163.5 2108114.1 2559220.3 1961189.3 1202658.7 890300.6 1234978.4 1396849.4 737540.9 1017327.2 1718397.6 1243235.2 1734019.8 898372.6 1388417.9 1764617.9 633172.7 754918.1 910914.5 1197320.8 1720538.7 1276318.8 1065028.7 1592462.3 2738763.7 2716015.5 477534.6 929421.3 1419818.7 1719757.5 1331147.1 1100642 1411069.4 671423.6 687049.1 744550.3 1187606.8 885231.1 1335264.7 954891.7 1265439.2 1018924.1 1922183.8 1426467.5 1324732.3 974866.1 3238751.7 2607687.5 2734575 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400033.5 683096.7 1271588.7 1198127.5 1106104.5 990914.6 438029.9 712.758_25.5 - - - - - 712.758 25.5 4 713.5577_269.4 3130132.3 2235460.6 1934635.1 1520031.5 1155927.4 1734408.2 894472.6 1770635.9 971661.4 2389612.7 2068493.1 1379126.8 1207295.2 1659711.9 1271737.2 1470607 1372727.2 1635390.3 1672475.9 2530002.3 4148549.3 1348179.5 661334.5 2106501.6 2671371.7 2531809.6 1026605.2 1950897.3 3382114.5 3090966.4 3321401.3 1132303 1687520.6 3092426.1 1328851.1 1495515.5 3599395.4 3066973.6 1599578 3010003.2 0 2523282.8 5745825.6 5293426.9 6273419.3 2882543.2 2993043.8 2509654.1 2305458.7 1716829 3450010.7 2183072.9 1081322.7 1872476.9 1007902.4 3231704.2 2537796.8 3457478.6 1960776.7 2374662.1 1153851.1 2656613.8 1606802.4 2505112.8 2217180 3488554 447518.1 1013890.9 3492615.7 3744509.6 3753169.2 3321720.4 1822188.3 2876039.3 2700406.5 2849756.3 1000044.1 2544626.3 3583317.2 3350976.3 3246310 2471537.6 4000998.4 1323504.8 960905.6 179107.9 1475458.2 1096110.1 2610289.9 3042471.1 1076368 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964510.5 1607966.1 3272605.8 3131518.8 1154194.9 2660054.2 2543159.1 2167000.9 1500447.9 1977264.1 1437071.4 2191130.3 2914826.6 2474975.5 3313063.8 1455415.3 4870134.4 2953070.8 2114373.3 2243092.8 6509115.3 2122196.8 2063662.1 1646972.7 3023846.2 3537121.6 2703129.6 1807737.8 4510730.7 1491736.6 3662637.1 3248522.6 1921421.8 2963630.3 0 1993005.2 91326.4 3924611.3 2461696.5 2458385.6 0 2572874.4 2674021.3 1065239.8 1026280.3 985499.7 1236293.3 713.5577_269.4 C11307 Cetylpyridinium chloride 2M-H Unique NA 713.5577 269.4 4 713.591_263.6 748272.2 460452 0 0 445469.2 625480.4 210935.1 314813.6 390578.3 229108.3 777068.6 1326946.7 2758574.1 352763.4 2085632.4 511934.2 663888.4 449006.2 0 841381.3 0 0 1010470.1 529594.8 752601.2 0 556474.3 661379.3 2448425.1 0 704042.2 1246553.4 0 1468146.1 805034.3 740959.8 3557007.4 0 543636.2 451775.1 561087.7 643725.2 0 1529951.3 0 0 469347.5 213207.4 387035 0 0 1974133.6 320496.8 736143.4 341369.3 0 685591.2 612598.5 558265.5 2148501.2 0 1225955.7 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730724 779626.3 735383.4 2975376.2 3666105.1 959512 863386.4 0 1027945.9 973531.1 817327 897132.6 886295.2 689893.6 842927 927758.8 3582655.8 1632591.1 0 799461.3 714.8436_25.5 - - - - - 714.8436 25.5 4 715.4415_245.9 70611.9 87100.6 0 0 703837.3 107397.7 96866 312829.1 121147.5 2029589.2 537150.6 136817.9 148473 174659 122704.6 0 149117.2 190723 0 142306.7 135918.8 0 0 0 203329.7 0 0 427307.7 0 479884.5 0 205027.1 168225.8 0 275057.4 251778 259410.8 0 0 0 0 0 0 90437.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179656.1 0 0 0 121468.1 0 0 104430.2 456826.4 0 1257995.8 0 0 148862.3 0 0 182024.7 115851.2 177975.5 0 160407.5 152090 184634.6 0 0 92710.6 0 108696.2 152182.2 141538.2 142397.7 0 0 1420293.2 0 151033.7 0 0 0 129389 19576.4 283091.3 669931.8 274952.4 0 1271408.2 1322818.1 0 0 793575.2 117431.9 301470.6 175507.6 97244.1 77741.1 0 0 0 0 0 123705 0 0 0 0 0 0 126466.8 0 40980.4 67679.6 0 53355.9 0 0 119399.2 138549.5 0 0 195380.2 0 61724.2 133376.7 246741.1 0 494725.1 0 0 66422.9 0 0 0 0 128366.1 0 0 0 56139.8 0 0 0 0 0 0 381389.5 0 0 0 0 111172.8 96011 0 0 0 0 889671.9 158190.6 104608.3 0 630653.7 0 93439.1 869848.9 69156.6 1347395.8 0 211421 125615 210667.1 202918.6 148035.8 0 69685.2 0 72069 74440.7 0 0 0 0 0 0 0 0 117603.8 0 1648690.9 78582.3 460045.5 0 70368 0 0 93570.6 0 0 0 82763 0 406841.8 0 0 0 0 0 205398.4 67620.8 0 0 37551.1 149949.8 0 0 241160.2 0 0 0 109056.6 260916.7 0 169091.4 966238.7 453865 0 0 82052.1 0 715.4415_245.9 C08955 beta-Hederin M-H2O-H Unique NA 715.4415 245.9 4 715.512_268.2 0 0 0 0 0 0 0 4665968.9 0 0 4030818 179191.8 0 128134.6 4321049.3 0 63623.1 290486.3 575969 810825.7 291460.5 59133.8 0 618687.5 1105838 876749.8 109954.4 182716.9 2041033.1 2571427.1 1571242.2 1419776.7 353403.9 1291204.3 184792.8 0 1790602.9 0 624305.7 864605.8 789054.4 356429.9 1086628 1462362.8 0 688608.3 269414.7 0 706731.8 432281 408271.6 452999.2 829421.5 381070.8 1570498.2 1191940.4 1699415.7 0 0 140601.8 0 620213.6 943707.9 1127699.7 0 10807.8 269522.6 0 0 0 0 2478564.2 0 0 1255099.8 4946192.4 0 0 0 0 0 0 0 1738642.1 1614821 0 0 0 0 0 1014292.8 0 0 2200904.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708039.7 0 0 0 0 1154719.9 0 0 1139599.3 290140.4 0 1415458.6 0 0 761530.1 0 0 326421.8 0 0 0 0 0 188763.2 143487.6 140750.2 0 0 0 734141.1 0 0 0 0 0 0 0 187256.2 0 2529717.1 0 0 796165.6 0 0 275725.6 0 0 0 0 0 0 0 0 0 0 0 0 0 969268.9 0 0 3788116.7 0 0 0 0 746665.5 0 0 3416740.1 723067.5 418475.3 484774.6 436689.5 579160.8 602168.9 0 0 0 0 0 0 0 0 0 222692.2 3207678.2 1029109.7 858614.5 538758.9 0 0 0 0 859472.6 0 0 0 0 0 0 556075.2 0 0 0 0 0 150863.1 0 0 0 0 0 0 0 0 0 0 4125595.3 0 715.512_268.2 C04638 23-Bis-O-(geranylgeranyl)glycerol 1-phosphate;23-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate;23-Digeranylgeranyl sn-glycerol 1-phosphate M-H Unique NA 715.512 268.2 3 715.5742_292.8 2381591.5 1047542 1204847.4 1962582.6 3721455.3 0 0 0 0 0 6026448.3 3465019.7 0 0 0 0 0 1601736.8 2140262.5 2178938.1 5920349.6 1609404.6 0 0 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M+Na-2H Unique NA 717.5193 294.2 4 717.6151_278.6 3951215.7 3801051.1 1977895.3 1887475.3 3569587.7 4813809.7 1536305.1 3462995 4583868.1 5525631.9 1128858.2 3310509.8 3092230.3 3006894.4 2413651.8 2948184.8 1982203.3 2947283.7 3571922.2 2017609 3939715.9 3742869.5 2817278 1764909.4 4089663.4 1069760.9 2331820 4987054 3197041.6 1600891.2 3713881.3 1301657.8 2857984.6 2091933.9 4001445.4 2449364.7 2090472.7 3093128.3 4768244.2 2044687 2824366 6075498.8 3759055.6 2125884.7 4919519 2887745 2587661.9 2464740.4 3233851.1 2514201.8 4312190.2 2739391.6 3714776.7 1972638.9 5585719.4 5332929.3 2799352.1 4228005.7 4254329.9 3813667.9 2200782.9 3450346.6 4016592.3 2518215.8 2538470.8 2512931.5 2759210.5 2653187.5 3519652.5 3498312.6 4856334.6 3769020.1 1956139.7 2460363.6 2058541.6 1861429.1 2247758.1 4508431.1 3485152.7 4001352.6 3582405.9 2727962 4215110.9 1313118.8 1979982.9 1701867 2361686.4 1877921.3 4075840.6 1337417 3714737.8 3723875 2534191.8 3478732.6 4721035.8 1497722.4 5516581.8 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0 0 99272.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108081.5 0 0 0 0 0 0 719.5242_201.6 C15331;C15417 17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate;45alpha-Dihydro-6beta-methyltestosterone propionate;3beta-Hydroxy-5alpha-pregnan-20-one acetate;3beta-Acetoxy-5alpha-pregnan-20-one 2M-H;2M-H Multiple NA;NA 719.5242 201.6 4;4 719.535_291.1 2253162.5 4398502.6 883864.2 809943.1 6864284.6 5450779.4 2024898.3 1478102.8 3821844.4 1702389.2 1096179.3 1640985.3 1893599.8 1219150.2 872821.1 484779.8 479386.9 384544.2 313784.8 344635.2 532856 143413.4 104685.4 98448.4 92896.7 113737.8 89432 84682.5 134289.6 81714.1 61097.5 51213.6 52482.4 65041.6 74362 93058.9 156449.1 175976.8 160610.5 186567.6 139445.8 142781.4 180962.8 176914.2 139142.3 204604.1 169288.8 125748.3 131513.8 216090 129938.1 0 0 0 0 0 0 0 0 0 105942.8 0 238140.9 0 0 0 0 0 0 0 0 908669 0 3091978.9 0 0 1855562.4 2092484.6 815729 1021989.6 1533716.7 1390246 2565970.5 0 1935311.8 1230806 4270986.4 5504143.7 783317.5 2337686.8 1815289.3 3121571.7 361700.8 0 160342.5 1365433.5 3031169.7 3693710.6 683066.6 158173.9 6234172 899163.6 626340.6 316123.2 139348.7 118333.7 82110.5 212256.1 321258.4 259297.5 94386.5 158646.8 214424.4 132392.7 118392.2 233428.1 177930.6 295495 487901.2 339358.8 306309 252817.9 199397.6 263379.1 190871.4 0 2597025.6 154616.8 794017.3 268860.2 938714.7 924859 478322.9 748246.3 1001662.5 816612.6 608758.1 1283239.3 239685.1 2221176.3 3268057 594636 2424095.8 2138734.4 592161.9 241376.5 160984.3 386294.8 335997.7 621846.4 1150852.9 1066543.4 988717.1 166862.1 461754.4 4454248 362312.7 727060 1104335.7 1049030.3 2656250.1 823996.9 2489501 1058969.6 205120.2 220110.4 2392677.9 496937.4 1899993.1 325277.4 654089.5 847955.4 461830.9 96404.8 557350.4 2321635.8 0 172387.5 1626325.6 585871.2 248471.3 0 274914 159946.5 223743 398660 0 465862.5 70806.6 144187.4 172783.9 338562 0 0 0 69673.9 0 4007632.7 480606.7 724275.4 600758.8 529445.8 300695.3 370834.4 673437.4 878557.6 1042117.2 884888.7 886062.6 499574 842945.9 1020903.7 699127.5 791203.1 810331.5 898427.4 514940.8 711057.4 779090.7 584478.6 489635.2 949136.3 760576.3 536856.6 598600.3 717370 948811.5 680686.5 1054472.9 703539.8 710794.6 1174242.1 613461 837892.1 0 852546.2 0 1288504.3 791848 324070.8 1072374.6 862457.6 1000539.4 685351.2 1041233.6 838697.7 815439.2 719.535_291.1 - - - - - 719.535 291.1 4 720.3077_246.6 659364.5 986043.8 591899.6 585911.7 1083532.7 973700.3 804455.6 973393.6 1210144.5 1074760.3 1157963.5 928768.6 1012741 1327097.8 1196764.3 1013777.6 1202529.2 1373067.8 927332.6 1448090.4 1262267.2 1160910.2 1330940.8 1139603.7 1744007.5 802060.2 714212.2 1400249.3 1419001.5 1630929.7 1450980.2 1275734.9 1377206.1 1312274 2016482.8 1328644.4 1527722.3 1229478.1 1006469.1 664029 574959.4 544310.5 659247.2 608172.3 543866.7 535302 518784.1 504075.9 548489.9 511766.5 577784.3 886626.2 738835.6 455589 960434.2 966396.4 779205.8 742079 1389474.9 800373.4 995346 1309409 1140367.3 926221 1239747 1367005.3 505021 946298.9 934651.1 1487080.7 1187471.5 778288.7 692481.6 1127686.5 384627.6 557698.9 1256087.5 356069.1 1419202 1201278 1428169 1054161.4 1367589 601543.3 823352.6 1071616.8 1306695.8 744898.8 1063159.3 883931 1510426.7 1023102.9 879222.9 1666061.7 945270.5 1227451.1 1084072.4 306192.9 317720.6 1423214.1 1024985.6 860222.6 779279 1205850.3 479622.5 1380882.8 1259324.1 804834.1 498838.7 1430768.8 1013416.1 1070655.2 1485665.1 1574182.7 715087.7 823680.5 912409.4 1386858.1 1472522.2 1085207 1110440.2 922933.1 719422.9 790290.8 922039.9 480310.3 1136095.5 1510673.8 1256694.6 579020.1 1031477.6 1123038 888861.6 1730118.2 921385.1 1592886.4 928748.2 0 1346090.1 741795.3 977373.4 805716 860891.4 853340.9 552245.3 625631.2 349561 489147.3 415106.6 988281.7 299884.8 483090.1 1490811.3 1434505.5 436667.4 1549125.6 1344425.4 1253655.1 641890.3 1275983.1 860255.2 1204165 1709266.7 1062012 1447421.7 1378996.3 836679.3 788429.3 941543.3 1077409.4 959759.8 567970.7 910590.1 1106959.6 871738.6 1121887.4 799716.1 1234492.1 426077.4 1488167.3 976593.3 983611.1 1211924.9 732975.1 553068.4 1021465.1 1009882.8 698132 1192395.9 558131.4 688291.7 1649695.6 715172.5 477269.4 775610.4 679107.4 890253.5 836112.8 1374008.4 1013771.8 617178.5 334665.1 501634.3 1374303.5 1399761 805166.2 1037585.1 1838035.9 620660.9 674039.5 1323702.3 815758.2 719342.5 1358494.5 914536.2 985190.9 861098.2 1378459.8 1362463.9 1307825.7 906058.5 852585.7 477238.6 529073.2 1032679.1 1104775.4 538600.2 596542 510317.9 761691 1423541.1 627451.3 1149893.7 1374097.6 0 1099702.3 746042.7 1297883.1 1549957.4 899952.4 1100015 1229153.1 1041942.9 916942 1170853.3 1108211 707419.8 720.3077_246.6 - - - - - 720.3077 246.6 4 720.4973_294.8 793234.6 987278.9 418128.2 743931.4 254833 201154.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189348.9 0 0 189052.4 209487.9 0 0 0 0 0 214052.3 0 317927.3 0 0 0 0 0 0 0 0 0 0 310220.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24192.7 530759.6 0 0 0 0 0 127888.1 0 0 149787.1 0 0 0 0 0 0 192063.1 797055 0 0 0 870323.2 0 0 301869.8 1807062.9 0 0 522504.7 255779.8 0 0 0 145864.3 0 54027 85467 411356.1 39428.9 0 318192.3 766113.3 0 0 0 2162216.8 525907.4 114069.1 0 865303.9 485284.2 0 224738.6 0 110005 44290.7 392242.1 0 0 0 26544 55784.5 0 0 0 1448257.5 38860.9 0 0 0 0 0 0 0 0 0 0 0 0 720.4973_294.8 - - - - - 720.4973 294.8 4 720.5295_208.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217522.8 0 0 0 0 0 494006.3 595110.2 1477615.1 0 0 292404.9 0 0 0 332370.5 189801.4 374026.1 672916.5 257414.7 560263.1 312385.8 435292.1 446676.2 300824.9 299549.3 208997.9 0 531567.7 651687.2 0 735943.4 0 484845.9 532895.8 218028.5 177975.6 881711 0 674303.3 199582.8 0 0 0 438117.3 512734.7 0 276425 0 180436.3 320801.2 0 1288459.4 0 0 0 0 0 0 0 880301.7 0 0 181766.8 0 206309.3 226421 310385.9 194299.9 176604.2 0 333393.4 0 0 0 191147.4 0 0 14345.5 0 0 4071.4 336328.8 46684.2 0 386403.2 545122.6 531115.4 209156.9 202944.1 312134.5 141236.2 333454.2 63701.2 753055.4 692040.6 862014.6 723890.1 443932.6 874279.4 620429.4 632704 558696 0 1105991.4 0 717855.3 0 566019.3 470524.3 58828.2 464920.1 795694.2 171545.7 0 924559.2 0 353591.5 810541.8 431484.7 0 479163.2 279708.3 281713.4 207148.8 450375.3 346827.4 963221.9 0 0 0 0 0 168691 767578.8 377760.5 0 0 269159.2 0 0 409965.8 0 951146.6 0 881985.6 516777.4 0 475415.6 181053.1 0 0 0 0 0 0 0 0 0 203108.4 382599.4 111505.4 0 0 336865.2 0 0 280174.2 0 555468.2 377584.3 0 214527.3 333663.9 0 0 0 0 50217.1 253211.7 26859.7 544758.2 427776 256479.4 435372.5 382389.6 773469.1 570758.8 0 733824.5 0 418373.8 656614.2 677878 488817.6 402987.4 102785.6 0 0 476353.1 117203.7 115576.8 298800 399933.2 194593.6 437982.5 883031.6 938720.5 0 0 0 563027.1 0 141049.9 0 537524.5 787206.5 0 725003.7 0 0 0 0 0 0 720.5295_208.5 - - - - - 720.5295 208.5 4 720.5375_294.6 0 561511.3 257172.9 212965 816995.5 914934.5 702192.6 1250096.7 1500209.1 1267758.3 1709950.8 877720.7 534816.8 335544.7 462005.2 464725 98084.5 160355.6 74896.4 0 79990.7 0 5173.8 0 0 0 0 0 4554.8 0 0 0 0 0 1198.9 0 0 1614.1 32171.6 72255.8 35300.1 39285.5 16499.5 21295.1 2086.2 43942.2 32350.6 25042.9 2925.8 112700.9 50761.2 0 0 0 0 43668 9312.9 13051.4 146442.1 58928.2 210456.9 93383.2 57629.3 11153.2 97361.5 90074.6 0 68035.1 47833.7 0 107165.9 175472.1 36673 248188.1 0 0 257085.8 272912.4 378604.6 177584.1 39653.9 192112 258372.2 205326.7 2036.2 606786.6 134725 849523.4 1560783.7 1946527.5 1323250 609895.4 0 0 690035.5 1084696.8 791943.6 628368.5 483824.5 64145.7 1396093.1 336967.5 526492.3 102286.8 0 38954.2 0 53943.2 0 90309.6 44296.6 0 54779 42103.3 0 163918.5 178204.8 102644.3 59323.2 221611.4 154548.1 93587.8 56995.8 122327.6 84150.5 0 992334.5 0 768535.2 164443.8 131819.6 157256.8 283906.4 146744.1 179995.4 329596.3 448770.7 837598.5 0 1508361.2 297010.2 304783 281529.9 304100 243738.5 57372.2 103684 142796.5 175755 205800.7 272105.6 340973.8 305619.8 12580.9 0 463377.8 388932.9 258995.7 499467.9 98931.5 1558962.5 112830 796847.7 89090.5 0 0 326322.7 1413381 276569.5 243293.3 180280.1 37310.7 0 1324894.2 446324.9 183460.8 0 0 560822.8 0 0 0 0 0 0 0 0 73056.9 198138.9 0 0 172727.5 0 0 0 0 0 522789.5 295508.8 687507.9 83052.7 161742.7 0 77993.3 97227.7 69149.3 487514.1 119131.4 240632.8 75858.5 169062.9 600769.5 232252.7 148964.8 963086.1 127830.8 544494.6 129671.4 86370.5 431807.1 94223.7 411109 247801 94395.3 297902.1 175055 73196.3 270022.9 128825.6 97270.8 425234.6 0 142168.5 146619.8 107094.1 397860.2 0 956434.4 509371.7 236321.2 438923.7 225753.2 168682.6 397191.2 500643.3 778541.9 367131.6 720.5375_294.6 - - - - - 720.5375 294.6 4 720.7867_25.8 2014444.2 634594.1 874171.5 1429586.5 1969916.6 404120.8 1022325.4 469364.8 378016 451923.5 621105.6 363571.3 384668.3 632120.9 595630.1 690418.3 1809706 415460.2 415443.7 548899.4 589755.1 464649.8 775344.9 665706.4 993374.7 265704 985341.3 414053.1 353301.7 874174.7 1401322.4 660005.5 442355.2 597473.5 0 776927 776774.4 564467.9 999795.1 444545.6 475688.1 1208062.7 470663.7 611335.6 1006111.5 556603.2 496913.9 487548.6 470949.3 654967 1769326.2 964559.6 310424.4 2846423.3 809089.6 699388.3 616974.5 474133.8 690362.3 670312.2 950199 2161397.8 903599.6 546913.6 352242 871739.1 412592.8 552052.7 926662.9 573588.4 395304.8 626789.7 560374.5 573916.6 866972.7 410811.8 696580.5 725185.7 367877.2 503734.8 507206.8 778432.2 1913183.2 431027.1 1261480.6 773635.2 503786 534392.5 526631.6 609169.4 691780.2 518145.1 668259.9 796271.8 981826.8 447275.7 489539.9 696899.9 742998.4 899186.9 187785 693499.3 576161.5 750751.4 684574.9 396261.3 342810.8 389607.3 499532.2 380354.8 739430.9 1102203.4 1866876 434875.9 1108757.3 1248633.3 525673.5 1250440.4 885977.8 1196971.1 1456045.5 735598.8 505877.8 746377.8 344353.8 1612065.6 385662.1 520659.8 394886 482508.6 521442.1 521825.9 322011.7 414638.3 571487.2 403094 1147314.8 0 1178747.2 520694.1 444427.7 396622.7 836443.5 394303 702083.3 640177.6 853873.7 1831131.8 1660736.3 361936.9 799682.1 2727426.1 703909 574669.2 1304588.9 915226.5 665569.3 756407.8 712164.9 530901.1 763020 493183.3 542054.3 480644 622092.4 925489.9 1172292.5 546677.9 407057.8 498946.3 494855.8 1667090.1 418146.4 490448.2 913905.8 1254905 544667.9 490868.7 571835.7 1187580.4 837515.9 404750.7 902958.6 824345.8 444673.1 608715.8 698201.8 615316 535734.7 436952.9 495518.9 456433.8 425084.6 570940.5 432373.4 633072.5 668437.2 658070.8 2188825.3 1102654 347910.5 956517.1 512140.7 0 883386.3 680088.7 622374.8 663964 795859.8 1003716.4 600316.5 470200.1 518251.3 682933.9 790639.3 594085.5 692707.1 735892.6 359042.4 650756.5 1194893.8 1278582.3 294402 418605.1 332050 2467045.2 837716.9 368211.8 838934.8 521705.9 689956.5 489027.9 374879.7 1118589.2 115557.7 1121925.1 1264546.6 740969.1 673461.5 653792 700294.7 859335.3 676504.9 2563421.5 504510.6 314339.1 582481.3 720.7867_25.8 - - - - - 720.7867 25.8 4 721.3088_247 0 169710.8 0 0 251704.2 210550.2 80797.7 173225.9 227677.2 208372.1 262419.1 100005.8 224059.5 365344.1 223139.1 181601.1 293499.1 403038.3 140909.7 436452.4 311435.9 422637.2 484403.2 250988.4 644304.2 31883.6 0 390032.2 452976.7 505227.2 408700.8 355795.4 327352.5 407983.8 681022.4 274081.5 412932.4 241707 199313.7 0 0 0 1339580.9 0 0 0 507455.1 0 270205.7 0 0 121623.5 70828.5 131957.2 69624.4 174840.9 101093.8 138632.1 226230.8 138192.6 329600.8 365222.6 55150 74488 238193.7 142733.1 51963.7 150043.1 175142.5 137032.1 127165.2 95143.2 803729.5 141395.1 0 0 116445.2 49919.1 205396.8 128365.3 257772.9 106264.2 229995.6 161841.9 17302.9 188558.5 1205536.8 83575.5 203726.6 205676.4 130274.1 246473.1 841670.9 241728.5 894328.5 293970 185792.9 892790.3 139954.8 268031.3 77147.3 121322.6 63938.3 170056.8 1750714.8 657173.4 110489 95050.3 1214156.3 179494.4 88767.4 180319.8 121306.4 179585.6 0 140386.1 540734.5 130270.7 177829.5 169502 361791 97883.8 82986.6 441729.7 152687.3 432296.8 161964.9 190807.8 80129.8 241502.1 104675.4 93879 167542.9 169415.9 120835.4 164507.7 175520 0 148877.4 117167.8 168837.5 249074.2 108947.1 100743.9 70640.4 108897.6 56300 108355.4 306328 119915.5 87293.2 116417.2 131626.1 145595.1 2078072.9 150245.2 110008.6 166326.5 262818.1 219579.1 113061.9 202803.8 153488 144398.2 189812 175178.1 110739.5 535823.1 123180.5 128882 352087.6 93998.9 99989.8 0 101449.9 150316 150391.2 124805.3 143903.2 218509.7 143536.6 108918.8 143245.6 104606.2 99212 684293.4 457566.6 261314.4 122524.9 291836.8 548357.4 132235.6 0 0 115624.1 524085.3 127404.4 134558.6 208706.6 108492.7 1289842.6 191846.3 105052.6 92941.8 118073.4 43374 203654.5 279914.2 82769.4 62399.4 156668.4 927751.5 312910.4 111333.5 367526.1 92878.6 53236.4 109511.4 88223.7 154604.8 109266.4 84981.9 64832.6 24298 73697.7 105937.1 476256.4 44333.4 965802 74146.6 280604.7 1117084 86715.3 614679.5 0 53347.5 41783.3 96229.1 114040.7 45228.2 87934.9 76346.8 83857.8 645746.8 413803.5 89344.9 0 721.3088_247 C06830;C13429 Anisotropine methylbromide;Methyloctatropine bromide;Meglumine sodium amidotrizoate;Urovision 2M-H;M-2H Multiple InChIKey=QSFKGMJOKUZAJM-UHFFFAOYSA-M;NA 721.3088 247 4;4 721.5218_207 211636.2 0 574434.6 668370.9 127810.1 115706.4 0 0 257359.9 712747.1 248884.4 39200.4 226552.6 149618.8 98194.5 143110.4 111288.9 189707.9 155327 452418.8 777950.8 125543.4 0 160918.6 171548.4 216559.8 196351.1 75403.3 83062.3 249625.1 185669.8 34129.7 365460 97936.2 0 160157.7 267185.3 256726.4 0 0 0 0 270102.4 396598.3 0 0 0 0 0 0 0 0 368134.4 354213 0 0 0 153471.8 0 0 0 0 0 0 0 143341.2 0 0 0 169310.3 0 271611.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219103.7 0 0 0 0 0 0 0 70631.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255868.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524448.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721.5218_207 - - - - - 721.5218 207 4 721.5414_200.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530121.3 0 0 0 77796.6 900005.4 394822.5 887739.2 1198106.3 712885.8 1192895.1 130629.1 738660 164683 221704.6 0 98124.7 456478.4 871833.8 0 288830 623150.4 857005.9 0 0 500965.3 0 0 191697.8 467877.1 0 0 313214 163582.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403083 0 0 158437.5 0 0 0 0 0 0 0 0 0 277515.9 0 0 0 1783635.1 0 0 0 0 0 0 0 0 370314.9 683756.9 0 0 51538.3 0 0 0 561388 290176.5 528696.1 216449.9 422329 551385.2 503156.3 564816.8 495031.8 0 0 0 601248.3 1927881.8 286514.4 0 0 480273 502717.9 0 0 299292.3 0 0 569358.5 0 779145.4 259843.9 195492.3 278366.4 634037.9 411126.9 436349.9 228355.1 0 0 1672609.8 0 0 0 278330.9 0 0 0 0 0 0 351338.8 0 0 0 324295.3 0 472331.5 738233.9 0 0 0 0 0 0 0 511293.5 0 0 0 0 0 0 0 0 0 0 0 0 221884.8 440816.8 0 0 0 0 425959.3 0 409393.9 336504.2 0 0 452760 286224.1 0 260168 0 625077.9 1126968 0 0 0 0 294523.1 511820.8 443084.9 0 0 0 0 0 0 0 0 0 0 0 420727.3 832658.9 0 0 0 0 397669.5 0 0 0 0 0 0 0 0 0 0 0 0 721.5414_200.3 - - - - - 721.5414 200.3 4 722.2899_192.8 178693.1 0 56164.7 104040.7 0 164375.1 0 190679.6 0 0 0 58068.7 43258.7 273676.4 171300.9 0 0 0 0 0 0 0 0 0 0 61435.4 48458 0 0 0 0 118019.4 0 0 115105.5 68322.6 0 0 74555.2 68258.5 25742.4 37407.8 17811.9 234037.9 24872.6 96530.1 37299.4 19363 233451.8 49060.3 22738.6 74294.7 45268.5 47083.1 80088.5 0 304266.6 67144.5 0 122538.8 79899.4 0 12388 70640.6 73798.4 0 76770.4 0 332332.4 0 0 0 0 36338.2 43968.3 63034 80649.2 136696.4 107303.8 97909.1 12622.9 56152.4 43051.1 0 178965.8 86609.2 65256.9 53485.4 103252.1 0 46092 0 90195.2 69983.6 384149.6 125732.2 25171.4 69619.1 35647.7 191620.3 0 23609.8 58191.8 41665.1 0 0 0 55511.2 0 109116.2 0 166560.6 0 0 0 64904.3 125773.1 0 164571.8 64722.1 228227.1 304222.3 74806.8 113854.9 0 40634.1 0 40083.9 0 123770 111610.3 292592.8 41530.9 143265.4 0 101526.1 0 0 57621 129.4 95755.9 44333.8 13259.4 86319 155160.3 42908.1 10660.5 66158.2 0 0 64100.1 62449 0 50534.9 0 72002.1 147044.7 162887.4 0 74498.4 56644.3 172248.6 0 0 123344.5 0 0 0 0 0 0 0 80034.2 62163.9 24127.2 0 0 55737.3 72150.1 57489.8 0 19783.6 0 426475 248164.7 0 42781.9 0 70215.6 79201.7 30290.1 0 0 273532.1 49228.3 130170.9 87455.5 61539.1 44754.2 82545.6 71207.9 62358.7 0 0 25243.2 18390.6 66347.1 0 57939.6 0 0 0 109059.4 0 321222.7 94848.9 109511.2 0 101550.9 88192.2 0 0 24077.2 88507.4 0 101889.4 391070.7 26829.7 0 0 0 0 131733.3 0 136714.5 0 102420.7 62770.7 0 0 58123.3 0 0 25436.7 80990 0 0 722.2899_192.8 C02090 Trypanothione;N1N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine;N1N8-Bis(glutathionyl)spermidine;Reduced trypanothione M-H Unique InChIKey=PHDOXVGRXXAYEB-VBANSRKTNA-N 722.2899 192.8 3 722.5119_290.5 0 0 0 0 0 0 655214.9 700057.2 635025.7 0 0 682993.5 762810.4 728299.9 765184.2 635919.2 963015.1 649521.1 719586.1 749281.2 752437.7 717846.1 781006.3 738236.2 2110649.3 3239635.9 1104652.8 707202.1 1116648.1 3197524.2 701387.2 0 691358.3 4035167.9 3513454.9 808784.2 12921340.4 5841145.4 12891057.1 7171214.1 18561659 20813719.3 3896812.4 7008853.2 13381201.8 15379349 14013170.1 15544328.2 12116964.7 8501623.2 12378055.5 11321.9 15183827.3 12745339.1 10474516.8 18424811.8 12662534.2 8965241.5 2633452.8 7506331.9 4553722.9 9564538.4 11927054.5 18244715 11091202.5 9627235 15553522.1 9485976.9 5186866.3 2867850.6 0 1610673.8 196394.4 0 0 1816391.6 0 0 0 0 0 0 0 3058385.9 11178993.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5448185 4775116.8 0 0 0 0 0 0 0 0 4466527.1 4380837.5 0 4329103.5 0 4340675.9 4422705.9 4290265 0 4379144.3 4477947.6 0 4277531.7 4411330.1 0 0 4332050.6 0 4872499.4 4558596.2 4510363.2 5046567.4 4703732.3 4595183.9 4513176.6 5040016.2 4429281.6 8442739.6 0 5544733.4 4448570.7 4683601.2 4620510.5 4519748.2 4591241.1 4563200.1 0 4925864.1 0 0 1440204 1491824.9 1542325.1 1440956.9 1784005 1559725.6 2131246.6 1553134.6 1681431.1 1597328.2 1423468.3 1559877.8 1580907.1 1570366.4 1602911 4212271.1 0 3197583.9 2941040.2 1639800.2 2456428.3 3558439.3 4591920.9 3891789.8 3234104 1682486.6 3242179.4 6240012.9 6151660.8 2780164.7 1456031 10875788 9393760.1 3984292.4 7300501.5 5688520.1 22754887.3 3284373.7 3640314.8 13743422 21698383.4 8183480.2 34557812.5 5309993.7 2381546.3 5195417.1 3026915.3 7291752.9 2904050.2 0 0 3845194.5 3100828.6 7112207.3 7940269.1 1574957.4 8722293.3 0 7477770.1 11633078.8 0 0 321822.2 6676623.9 0 10013461.3 0 22133701.6 2987894.6 13699975.9 12852756.6 3415777 2183475.1 0 11940898.1 17962488.7 1525399.5 4095319 3296762.8 8561136.2 6751958.8 96106.2 17340761.3 18784904.1 0 0 0 0 169907.1 0 4869384.6 12666674.6 3632566.8 4098201.7 8132963 7575681.8 1251159.4 722.5119_290.5 C13878 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M+Na-2H Unique NA 722.5119 290.5 4 722.5318_223.4 3053310.6 1954988 2648882 2781879.9 2304097.7 0 0 2289506.8 2191788.9 3963779 2554765.6 2128729 2194490.1 1918825.9 6241052 2081457.1 1953456.6 3925125.7 5630482.9 3377988.1 4459209 2628528 0 0 3255250.9 3462444.7 3230389 3406923.5 3068726.2 0 0 2666870.9 2784065.5 0 4801621.8 3106520.6 3963416.4 4127969.8 0 4487096.1 0 4223067.7 4098461.8 3532172 3770889.6 2144414.8 3597010 0 3562019 3325109.9 0 3422296.7 3477855.2 2873076.9 3077034.9 4940286.3 3440651 4208744.2 1190774.9 2359722.4 4659961.8 3733930.6 2596960.4 3269341.9 4772869.1 2893477.1 1235167.9 872754 2332596 2414584.1 4105224.6 2820482.9 1949290.5 2278301.8 3802843.9 3961939.7 885519.2 1519704.9 4327543.4 3597671.2 2948349.9 2222143.4 5354421.6 1688496.5 2244237.1 1492860 2976795.3 2767781.7 3871322.8 3098403.8 3007502.4 3208601.6 4373461.5 2196862 4033414.1 4475880.9 9215768.9 4509570.9 5532779.7 3504083.9 992101 2036556.6 2008088.7 590126.9 3476152.3 1098531.2 3280592.4 2829656.9 4304177.3 4241068.8 1081043 1948773.7 2865987.9 2094049 4049708.1 1546633.3 5487565 3105351.2 4741016.3 3503140.5 729139.1 4122255.8 3244975.5 3158819.7 4985293.6 9833353.8 4970877.4 2897547.2 2589864.3 2501629 1184022.1 7037617.2 5934156.4 4173582.5 2875167.2 2271899.2 3101629.7 0 4922623.2 6156969.2 1620971.5 5149205.3 1376665.7 806050.5 3287486.1 5218282.1 4361211.9 3946467.1 2514258.7 1343160.9 2729146.2 2787759.1 857901 1269657.6 5726030.6 1675183.4 3129445.4 2740237.9 2205802.7 5867054.7 2242411.4 1644382.3 2499343.9 4488150.2 6078792.7 6758977.1 3427896.3 5577503.4 2229337.6 2173807.1 2584667.1 688840 1717970.4 4964875.6 3137760.9 1052114.1 6528666.9 2826218.8 5915075.8 3180792.7 5061470.7 1372669.6 3002425.6 4481938.6 6473318.5 3218200.8 3472492.7 1526472.7 1093224.2 4957030.6 865849.4 2380985.9 4945372.5 6170100.1 7603556.4 2569397.4 5111532.3 4723228.4 1391641.3 885821.3 2624416.5 2429431 4732643.2 3450121 1030456.6 2468694.8 3500820.6 1489436 228592.8 2889530.9 3481351.1 5533553.5 4490115.6 1757893.2 4725160.3 1487664.4 7063013.8 2331525.6 3935581.5 2932790 5685051.3 3697972.1 3037253.6 2976869.7 4426877.5 4651327.1 2325808.9 1667150.6 6687926.5 3577671.1 6529168.1 7801808.7 3995660.7 5629595.3 0 3561825.3 205538.4 5438647.6 4163314.7 4756436 254326.7 6991281.1 1285522.4 3509887.1 3178435 2080442.5 2446316.8 722.5318_223.4 - - - - - 722.5318 223.4 4 723.5078_269.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57685.2 0 0 0 0 0 47062.1 0 0 0 174177.8 0 0 916562.4 1074193.9 0 0 1438607.7 1430764.3 1382547.5 1168682.2 321180.9 1670343.3 0 0 0 0 0 0 1623318.1 0 958064.3 366949.2 0 0 0 144517.5 397387 661732 644453.5 0 682388.8 0 0 0 0 0 0 0 0 0 75321.3 0 0 0 0 0 0 0 101982.9 858679.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425228.4 0 0 0 0 0 0 0 0 0 0 194196.7 0 0 0 338392.7 0 0 0 0 0 0 0 0 0 0 0 0 850530.2 0 181463.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363158.3 0 142902.5 0 0 223922.7 0 0 0 0 0 1360210.3 0 0 0 0 499878.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537974.3 0 0 0 410350.4 0 365825.4 0 0 0 0 0 0 0 0 1007777.1 220280.7 355676.6 39588.4 0 0 0 0 0 853840.6 421421 851037.1 0 452659.4 0 0 1938059.1 0 0 501523.1 0 1834650.3 116868.7 365968.8 515450.3 0 0 0 1101776.5 787701.1 297130.4 0 0 0 0 0 0 0 0 0 0 47038.8 0 723.5078_269.3 C14968 3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one 2M-H Unique NA 723.5078 269.3 4 723.5164_290.3 0 0 0 0 0 0 551338.5 0 0 0 638405.2 780224.6 580759.9 556359.6 678102.4 563838.8 600927.7 554630.6 597210.6 614779.1 587228.7 576837.1 630853.5 558956 709670.2 824230.4 575289.1 595361.3 1662224.6 0 849925 600276.7 627104.7 3261985.5 4796771 9328571.3 8173364.5 929312.1 1348386.3 4554944.9 4846295.6 5013736.2 3321302.3 4761993.4 5056159.6 4806038.9 3127853.1 5083687.3 7098148.3 7410190.8 7237067.1 938300.8 6041544.4 4475916.1 5379434.6 10101019.3 2544047.7 3088662.4 814163.3 2550737.2 1478036.9 3057888 3574482.6 6242243.7 4022248.4 3172664 8357999.1 3299075.1 1751211.4 895382.1 0 162955.7 0 0 0 491744.3 142031.8 0 0 0 0 0 0 971286.4 6286828.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2356370.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2323691.3 0 2468383.1 0 1938764.9 0 0 1903201.4 1925684.7 2098608.9 1958291.8 2085270.4 0 2973700.4 0 2010398.6 2069802.3 1967571.6 1988699.1 0 0 1888791.7 0 0 1111529.8 986601.2 993979.4 967955 3810860.3 1070562.3 1166801 943042.1 1024554 1058092.6 978935 1044046.9 1349810.6 1095242.1 2023559 4531156.8 1301255.9 1725701.7 922413.3 1069472.4 1118961.4 2260589.9 2013229.1 2102870.8 1363277.2 1154098.1 2260560.7 2474940.3 0 2150149.2 2584662.6 3051808.9 1611600.5 1533875.6 3474459.7 1757268.7 8693400.4 3142002 4963669 2996193.8 6469997.3 3771325.5 16904759.7 3098936.2 2466816.6 3143689.7 4524315.6 2439643.7 1152561.8 0 1244047.2 4132973.3 946324 1935062.6 5874070.7 7051891.8 3461973.9 610292.4 323425.5 1296394.3 0 335412.4 0 6339061.3 2231683.7 731872.6 0 4209602.1 2012837.9 4473044.3 5618699.7 5217663.6 679072 5669619.7 5458958.7 7947737.5 3305975.1 1191681.7 3892252.8 3678975.8 3588686 0 7533044.7 5527935.4 2450947.3 0 0 0 2691138.1 0 1099997.9 4620166.1 0 860476.7 2859571.9 2872338.9 0 723.5164_290.3 C02681;C14968 Ecdysone palmitate;Ecdysone 3-palmitate;3-(24-Cyclopentadien-1-ylidene)pregn-4-en-20-one M+Na-2H;2M-H Multiple NA;NA 723.5164 290.3 4;4 723.5379_223.4 1615423.1 0 0 726541.2 0 0 0 0 0 3559129.3 0 0 688609.9 0 753269 756621 0 934785.5 1216013.2 1337890.2 1070180.4 735073.6 0 0 1456878.5 2033473.3 1422770.6 0 0 0 822126.2 757052.6 0 0 1074408.3 0 0 1053481.7 0 1033624.5 0 1184018.8 0 0 1283502.8 0 1249022.7 0 0 1062384 841247.9 1648809.7 1150826 2991396 810248 2405439.7 1193929.9 1646393 0 0 1803802.1 1267926.7 825637.1 809411.2 1300922.4 1048333.3 0 0 632712.7 1147505.7 1085884.5 1287381 0 999079.7 1277417.6 1070803 656084.6 481097.6 1234231.4 1383867.5 1343659.6 694753.4 1898303.6 757865.1 741542.8 0 819649.5 790339.4 1100244 890227.4 781074.4 1211153.7 1597475.3 0 919537.6 1103931 2700952.4 1438641.8 1650562 788083.1 529160.1 1070306 929913.7 43636 1437685.6 399520 1107914.4 861332.6 1611364.1 1392897.8 136913 654093.4 865482.1 544457.5 1333912.7 588155.8 1895605.3 649675.4 1386570.4 1064526.2 0 1690289.9 980985.7 1236240.6 1912934.6 3624825 1714737.8 849549.4 857111 1012161.9 620555.6 2282684.6 1889527.7 1594199.4 1112938.5 1345618.7 1526790.9 0 1501939 2416113.3 542814.5 1978846.8 714822 0 1478151.7 2054989 1967629.4 1373102.6 589727.1 458843.3 889737 1279368.5 453439.2 409695.9 0 613016.1 1114050.4 649440.4 620078.1 2088966.1 0 499040.2 963968.2 1490070.7 1590112.5 3127032.4 901211.4 1972345.8 0 897538.4 901532 0 864893.5 1926499.6 1366319.6 229380 1850654.7 1232061.1 1956227.5 1933210.3 1920522.4 734190.1 982494.4 1541892.2 3067582 1116111.7 1653143.8 564049.1 901746.5 1648169.9 309477.5 736941.3 1998146.6 2036584.2 2350763.9 590579.1 1890439.4 2236153.7 791696.1 494230.1 924078.3 902213.6 2342084 2350862.9 774158.3 1605269.1 1314537.8 513755.8 505574.1 765666.5 1290718.3 2017963.8 1685782.9 1009665.9 1337489.5 335779.4 2948280.1 1731491.7 1727666.5 1576698 1626601.4 1525274.7 1236176.3 766760.2 1781730.4 1424583.2 346241.7 592870.9 2196750.9 1981674.2 2638204.6 2244921 993801.1 1858496.1 0 924704.9 0 1503269.8 1672109.6 1412011.1 0 2353619.2 868018.2 998533.5 995705.5 502457.3 912165 723.5379_223.4 - - - - - 723.5379 223.4 4 724.305_201.8 250257.8 75437.6 102258.5 145430.3 108681.6 117250.2 109017.4 379476.9 0 117642.2 0 105431.4 111697.4 100312.1 116246.8 124736 123220.8 129677.1 174869.7 113202.5 94270.6 63178.5 84641.2 118530.7 108898.5 89047.3 101910.7 0 0 460664.1 127559.9 106729.8 70429.8 100265 93711.7 75514.6 106922.4 494199.6 220350.9 119857.3 86897.4 101965.8 100840 112564.2 94157.8 114855.8 118623.9 90147 106354.7 119695.7 87821.1 114227.5 135719.2 124159.2 98062.5 715914.4 104385.5 95468.1 116804.1 123572.7 88401.7 141003 0 105077.1 177058.6 135160.2 96705.5 132934.4 102945 118685.5 179763.3 104184.6 88897 106984.9 110059.7 122952 178484.4 107016.1 163573 143491.4 61982.9 149392.9 142157.1 112511.9 117559.1 107283.6 109643.1 149629.9 125369.8 115412.2 93599.1 79745.7 140601 106828.5 106395 104628.3 135029 112630.3 116657.9 120835.6 74784.4 96101.3 96213.4 175603.4 80322.6 51969.9 51538.8 163260.6 29681.5 158629.8 226723.3 31151.6 269684 40382.4 44869.3 151183.2 172626.3 108305 362917.1 125437.9 260557.4 113796.5 58791.2 160177.1 79253 85708.8 138470.9 378846.5 51440.4 189428.5 75272.4 92225.9 125108.9 44564.6 67140.2 125531 184010.6 0 124988.8 140933.6 226301.7 158687.5 133831.9 225007.2 190313.5 83226.8 135751.6 126268.9 101735.5 70213.9 125139.7 114839.3 13932.8 273875.2 87323.4 173937.8 55060.4 196607.7 148946 163746.8 120612.4 94378.9 69446.9 111624.2 295332.1 120406.4 91548.2 76791.4 172610.7 19594.8 171993.1 0 183013.3 148164.7 152812.7 156018.2 15292.3 381531.6 234850.8 161863.1 229818.9 186923.6 35068.1 175435.4 55954.7 105984.4 155330.7 26349.5 251992 175605.7 116262.1 157139.1 13687.1 78102.7 144157.5 228939.5 122789.6 123788.9 89318.4 84279.6 130866 116697.3 113176 89284.9 34098.8 97037.1 136546.8 160731.8 153286.9 122986.2 56070.4 78408.8 317760.9 58636.6 102466.2 80977.8 126107.3 127222.9 133604.8 256551.4 179273.5 118895 164886 152302.3 107748.6 103886.7 70196.4 96742.6 182984.2 236017.6 359504.8 115900.4 124825.9 148225.6 0 80023.3 50059.3 108874.6 48377.8 143301.7 132835.6 142355.3 381707.4 129365.2 125502.1 72013 290212.3 724.305_201.8 C08704 Pseudoaconitine M+Cl Unique NA 724.305 201.8 4 724.5287_291.6 3316243 1014830.3 999129.7 961688.1 556914.5 658524.6 528894.7 665946.8 718139.9 547971.3 332783.6 0 346431.1 276174.2 393694.8 334151.3 0 500021.8 0 0 0 0 0 0 0 0 0 0 0 225997.5 1048443.3 245902.2 0 246862.4 0 0 365345.7 236661.8 261666 315849.5 269336.1 540860.8 292680.9 414837.3 321148.5 509321.3 274777.9 335988.4 538530.8 855729.1 380747.7 0 3092.1 64812.5 740058 28923.3 2831.1 701294 158902.8 166799 184933.4 90574.9 151629.3 12475.5 88050.3 10866.8 116617.4 80315.5 172788.9 257890.3 187839.7 1281718 185382.4 1323972.2 707218.9 319986.3 123333.8 186856.6 1500987.7 537754 207375.9 1227773.8 1010932.4 64305.3 202210.5 1253253.6 472088.8 1388121.8 817043.6 1549237.3 752307.7 1536384.9 704651.6 1030143.5 769496 1235434.6 574235.8 1092334.5 848703 862838.3 2035440.2 1660891.7 1159843.1 363631.1 349037.1 296914.8 0 1307424.2 624604.3 253934.4 455573.8 347719.4 612004.9 305132.9 0 471778.5 0 292097.9 0 0 437397.2 0 205733.4 539133.8 735691.1 0 400032.1 0 312286.8 50826.1 150419.2 219569.9 0 0 0 271734.2 80599.3 195211.9 0 284142.9 126890.2 0 58935.6 0 0 1078651.5 533535.5 1303867.7 1410723.5 479846.4 0 0 77885.3 35872.2 0 287556.8 150355.1 320755.1 144341.5 0 0 0 0 0 62709.2 1106948.9 171285.3 522062.6 177398.9 232564.8 313007.3 131258.1 246544.1 0 0 0 795069.4 421830.2 0 0 0 719664.8 1603460.7 0 1878285.9 1335711.1 0 311218.4 1130618.3 1278862.9 354515.5 744414.7 764971.5 1077369.8 0 0 0 1033543.1 146994.7 0 0 0 476800 754069.9 20322.4 1227856.3 1124918.9 195366.2 56675.3 601042.4 0 1175708.7 1426027 107700.4 595407.8 312225.5 0 421567.4 130282.4 0 856070.4 665205.8 292430.1 447989.9 1597720.2 516910.3 287711.5 191520.7 915998.8 55676.7 0 0 453113.4 782993.2 215797.8 0 0 0 1975823.3 0 0 0 0 353823.5 0 250382.4 0 724.5287_291.6 - - - - - 724.5287 291.6 4 724.5405_222.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676685.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1071489.5 932749.9 0 0 0 274312.7 737305.2 0 0 800121.7 870476.1 170536.8 0 0 0 0 489920.3 0 405120.5 0 0 0 1147040.5 753805 0 468052.7 0 0 0 487688.9 367661.4 311033.1 0 0 388313.1 0 0 0 0 0 337824.5 395668.8 0 993449.5 120384.8 0 0 696417.1 0 0 190294.3 561170.7 0 0 0 0 0 0 632223.7 0 531876.3 216280.3 908761 0 528113.4 0 0 606523.5 609413.1 331908.2 0 0 0 880237.1 0 374655.4 586360.4 1102262.1 1149840.1 273268.6 701171 0 0 0 547011.3 313527.3 844881.1 534798.4 0 248930.7 466083.8 184066.2 0 286658.9 443649.4 871220.3 795692.4 73640.6 546309.5 181018.5 1079094.1 219977.6 913715 365819.2 614382.8 953677.1 545578.9 448754.6 735725 598797.2 365620.7 120528.8 1034818.5 609387.2 792119.7 1134222.7 536368.6 952341.2 0 546320.8 0 670797 501182.6 735877.2 0 982323.6 0 378059.9 504485.2 0 196063.4 724.5405_222.4 - - - - - 724.5405 222.4 4 724.653_23.5 0 3110160.3 0 874772.2 2312329.4 1268020.9 626047.9 513130.9 5024280.5 952254.9 664451.4 649721.4 696810.3 641949.1 768073.7 658750.7 0 1560319.6 904485.6 695063.4 702499.4 752465 616145.3 821600.2 933582.3 451936.5 2541865.8 1270908.8 651415 717274.8 1288343.7 648448.8 855044.6 647087.3 670640.5 702198.7 717840.5 698306.9 723836.7 1250029 1015276 1244782.5 673958.6 732496.8 862675.4 744671.6 661186.9 1053328.7 877529.3 1183051.8 2893005.8 0 0 0 762151.1 1086657.6 721431.5 755049.7 740716.9 2213936.7 1270966.5 561733.5 721701.1 618747.1 638632.4 773747.1 2842865.1 806338.9 832818.1 1326942.9 718353.2 598027.5 847571.2 849350.4 785447.7 0 854926.9 653858.6 720350.4 801431 690098.8 724721.9 852909.1 850244.7 1451048 750468.9 810665.3 0 1089678.9 708516.5 4325465.6 753359.5 510608.3 996871.4 724275.6 1224959.6 750731.8 441026.2 0 4042566.2 2454942.4 0 1238687.5 1677459.9 606364.9 2524235.7 393033 326374 2537670.4 171957.1 478231.2 322288.8 1777642.2 2898739.1 2529240.1 2518156.3 758913.9 609894.2 636782.6 791797.1 2341229.2 819145.8 953016.5 141886.6 635093.1 674282.8 483489.9 914091.8 1176908.9 1163647.9 456772.7 385833.9 965667.6 498913.8 931047.6 270612.2 1106138.6 0 514510.2 747393.9 1227518 1200307.6 567523.7 1163581.6 648916.7 1338015.3 1360715.5 0 0 716195 708176.9 698254.7 630147.2 1397886 841761.5 896999.5 1013587.1 1046977.4 934697.3 875569.6 868605.4 1127096 1181733.6 1190795.3 1306939.4 1045088.6 2955413.4 1217833.3 785702.2 1117512.2 1143259.6 966452.4 919699.5 0 2581426.8 1527270.4 1928833.4 865486.1 1266381.9 975537.1 793942.9 1067433 1006218.7 722503.1 525924.9 783767.4 720220.4 525054.9 629490 691612.8 615039 581330.1 916368.9 963056.2 658583.5 939791.6 0 1716284.7 4677567.9 0 0 0 1188737.8 832796.5 805789.4 882638.3 925240.9 843832.6 1010888.2 938888.9 998376.1 715288.6 348788.5 1229130.1 1280686 755859.7 768560.1 1287352.2 615038.1 1668193.6 1139040.6 681907.6 1100662 0 760976.5 633064.3 2056513.9 3021579.3 613803.2 725415.5 984610 422285 914218.6 1521408.1 0 882750.3 829084.2 801293.8 1108689.2 1671919.4 818531.6 4235581.3 333334.6 2597586.8 0 0 814131.7 724.653_23.5 - - - - - 724.653 23.5 4 725.1034_37.3 0 1148567.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1908120.5 1215164.5 0 0 0 0 0 0 0 0 0 0 0 0 0 669663.5 0 0 0 0 0 0 0 746764.4 915824.8 2461101.5 1409107.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2820231.5 0 0 0 0 0 1379930 1758452.3 0 0 0 0 0 0 0 0 0 0 0 337153.2 0 0 0 0 0 0 0 0 0 1166803.7 1677736.9 1235521.6 1855620.7 1154506.4 1245540.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383009.3 2713477.6 1441045.7 2167401.3 1122195.9 1463487.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1438442.5 0 0 0 0 0 0 0 0 2165071.6 0 0 0 0 0 0 0 0 0 0 0 0 0 766043.4 690539.8 1563210.8 2278692 1711319.6 1181251.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1544547.2 1718327.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737290.4 679777.7 1009149.4 0 725.1034_37.3 C00144;C06193;C18239;C19968 GMP;Guanosine 5-phosphate;Guanosine monophosphate;Guanosine 5-monophosphate;Guanylic acid;Guanosine 3-phosphate;3-GMP;3-Guanylic acid;Guo-3-P;Gp;Precursor Z;Cyclic pyranopterin monophosphate;Cyclic pyranopterin phosphate;cPMP;8-Oxo-dGMP;2-Deoxy-78-dihydro-8-oxo-5-guanylate;8-Hydroxydeoxyguanosine 5-monophosphate 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N;NA;InChIKey=CZAKJJUNKNPTTO-AJFJRRQVSA-N;NA 725.1034 37.3 4;4;4;4 725.2544_169.5 1969.9 0 62298 27133.4 54097.4 74709.6 73179 178843.6 68677.9 126472.9 86982.7 105556.5 0 79445.1 116572.3 21530.3 74783.6 124503.2 125924.5 64353.2 0 122893.2 66972.7 1752.2 49152 105173.8 41365.7 13773.2 21458.9 107801.3 141340.8 215021.3 61537.1 200326.1 40787.8 107150.6 58868.2 89801.5 0 39141.2 8933.1 73017.6 51849 56832.4 77823.7 59250 90015.3 0 95183.4 0 18348.3 0 21548.7 4147.4 65604.8 92809.2 92857.6 114539.7 0 17535.5 5355.2 96580.2 80210.7 146766 32362.9 78096.4 46630.5 15145.3 35959.4 22815 88134.8 0 240477.3 0 55159.3 4943.9 0 0 188799.2 140025 76916.3 0 0 0 121156.1 39784.2 96278.1 10466.3 89916.9 110215.1 113075.1 63229.9 153591.1 0 4564.1 25870.2 0 38994.6 63483.6 2286.9 0 17334.1 0 0 172105.4 3861.6 8699.6 119366.9 32485.8 152175.2 23236.9 60353.2 42752.3 56428.3 1603.5 88213.7 33069.3 151491.9 135096.6 18420.5 102539 38949.7 82204.1 0 85227.5 27555.7 0 129908.1 154827.2 26972.2 0 49133.4 63100.4 93747.4 0 0 45365.6 0 135336.5 115579.7 38151.1 62879 141597.7 44778.2 21662.1 97398.4 182878.8 36017.6 65792.5 29533 45598.6 15539.6 22980.6 50771.8 377300.8 112568.3 19129.3 73128.2 54679.9 60466.8 34847.4 65105.5 84631.3 28081.5 63664.4 498190.7 0 29483.3 43008.8 47825.5 18462.8 62568.7 49277.3 25515.1 47265.6 18826.2 56541.4 17758.8 17281.2 0 80383.3 55136.6 73471.4 101317.2 27115 48160.2 50551.1 50556.6 0 73846.9 50519.5 48197.8 77051.5 68727.4 69402 0 70999.6 43431.6 36408.9 42212.6 47988.4 38830.4 54504.1 50009.1 35381.7 49025.6 42920.3 0 43002.1 0 0 0 48764.1 0 0 0 60507.7 49823.9 33323.4 36825.2 111681.3 547123 46435.1 51523.6 56061.6 67230.5 104011.6 31422.4 0 0 63799.2 0 51849.9 0 0 54034.1 53235.4 65165.4 43819.7 53255.6 47430.7 35488.9 38828.3 49039.9 58033.4 26910.5 228674.5 725.2544_169.5 - - - - - 725.2544 169.5 4 725.5208_187.5 0 555783.3 698093.2 569763.8 0 0 0 0 0 0 402209.6 0 0 0 0 0 0 0 366084.4 0 0 0 0 180832.2 0 0 0 0 0 456558.8 0 0 321506.7 0 239391.2 352864.6 241583.3 0 0 0 0 0 0 0 0 0 0 0 794933.2 927558.3 798725.3 490570 681179.9 862907 0 0 0 0 0 0 0 183008.9 0 0 0 0 0 0 0 0 185018 0 0 0 638168 790955.5 0 0 0 0 202754.1 0 0 0 0 0 0 0 0 0 0 190487.6 0 0 0 0 0 683774.9 680782 705294.1 798946.7 726797.7 815067.2 0 0 0 0 0 0 0 0 0 0 0 270304.2 0 352140.7 405360.4 0 0 0 358418.6 0 679348.6 0 0 0 0 154939.5 0 0 179627.7 0 0 0 155498.5 0 0 0 0 0 0 0 0 0 0 728051.6 551247.8 791647.1 736756.3 740805.6 795245.1 0 399531 0 0 0 0 0 0 0 0 154259.6 0 360798.7 0 0 0 172151.9 0 0 0 0 786020.5 789050.8 208030.6 169886.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646956.7 733586.5 614138.7 480970 654808.8 592322 0 0 0 0 0 0 0 15201.5 0 0 0 0 0 0 0 0 0 0 0 0 623029.3 677860.2 0 0 264540.2 0 0 0 0 0 0 0 0 0 0 0 241538.2 0 0 0 0 801073.5 748052.5 812656.1 0 725.5208_187.5 - - - - - 725.5208 187.5 4 725.5322_294.5 497745.8 644976.3 0 600772.7 451342.6 299011.3 238217.2 274189.3 0 0 0 0 0 0 0 2256340.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175986.7 0 0 187475.2 0 179671.1 0 163881.1 0 264921.3 199288.5 0 168564.4 0 0 0 0 0 0 151316.7 0 0 996343.3 150704 0 0 187411.4 19366.1 130817.5 0 78739.3 108234.5 323555.7 631974 0 341494.8 0 444381.9 591529.4 0 99036.2 0 454751.4 0 378149.5 874085.7 308599.8 115404.7 297288 590759.6 344091.1 877797 307320.5 959531.1 509623.6 1194973.1 659953.8 156845.3 237083.8 693335.2 570065.7 0 1138623.9 721292.2 419492.5 387615.9 483071.4 269686.8 0 0 0 195426.5 0 0 0 0 130781.8 0 0 0 0 0 0 0 289127.9 0 0 0 462837.2 0 0 0 0 0 0 0 0 0 0 0 1733585.9 63774.5 0 0 0 0 0 0 0 98621.5 0 500887.1 771811.9 0 0 0 395382.3 0 97182.7 99574.1 97417.3 0 0 0 0 0 0 0 0 0 135788.5 0 82784 166595.6 147423 0 1952328.3 0 0 0 111956 671554.5 0 0 1567488.7 217994.5 438571.7 0 652427.2 0 0 884162.6 0 0 140819.9 204605.8 0 481860.9 0 0 310269.4 0 209146.7 0 0 89798.5 1229487.2 0 130954 300423 370941.7 993113.6 135097.9 0 0 0 33825.7 0 739619.2 360023.4 0 124902.3 282254.5 0 153499.1 286215.3 0 0 1536923 240851.9 0 0 183208.5 260285.5 0 0 672467.3 1512769 3096.3 0 0 0 0 0 127950.6 0 197491.5 0 0 0 0 725.5322_294.5 - - - - - 725.5322 294.5 4 726.5451_295.5 0 0 0 0 38138.4 0 115597.8 164701.1 620235 825272.9 454233.7 558334.6 484510.3 570204.4 1001669.4 722263.6 532248.9 191425.5 115560.3 953521.1 216391 177904.3 393194 126319.2 456562.2 0 0 746711.7 0 0 336818.2 2171647.5 0 160280 168946 1478063.6 210941.8 298256.6 0 152983.3 86668.3 136688.3 78835.6 52927.2 0 0 542227.7 46102.4 0 0 0 256061.5 0 0 235137.1 319525 164227.5 304418.1 419030.1 359984 432824.1 295347.9 415597 515187.1 505305.8 309591.2 550265.5 320790.5 663853.4 692307.3 532090.4 0 401103.5 215235.3 0 0 371916.4 183261.9 274892.2 513127.7 1233062.3 0 3003892.1 205472.7 370331.5 407266 398568.2 126685.3 112189.7 105367.8 102984.8 261205.3 364508.5 230730.7 122951.1 133582 223433 241444.4 0 165529.3 0 0 0 63255 219278.2 115940.3 28175.3 1101595.6 37259.4 0 0 102111.7 0 75593.8 12750.9 150687.5 332452.8 251356.1 326939.2 456037.9 332810.1 358054.1 0 279703.5 362922.2 2134992.2 0 299056.7 0 682771.6 591918.8 505893.8 613295.8 539673 461520.1 509848.6 365488.3 450812 615246.1 1282576.8 529565.2 242700 261623.1 166750.8 109012.2 571552.8 448747.3 0 0 461066.2 0 0 225198.6 0 0 82406.7 114354 747923.1 387666.4 362863.8 150893.4 0 92252.1 78633.6 0 96631 91376.4 263822.6 134043.2 119732.7 293317 174699.1 124293.6 0 0 208576.9 123571.9 216681.4 2283088.2 0 774536.6 474894.8 479284 372619.4 183687 343575.3 0 579575.9 302255.8 110180 406336.4 1804433.5 195945.7 185075.8 618417.4 1218434.2 0 0 524407.9 289322.9 0 0 0 0 0 65930.1 280457.6 252825.5 784335.2 0 307228.9 29127.6 0 862653.9 793970.6 360337.8 484613.9 0 334839.2 605302.5 0 228357.2 0 0 0 243648.7 0 0 193965.6 289847.4 0 0 0 640091.5 110467.9 2219017.7 0 0 0 97952.7 0 0 0 0 0 0 8697.8 726.5451_295.5 C19182 Tris(23-dibromopropyl) phosphate M+Cl Unique NA 726.5451 295.5 4 726.653_23.4 1703687.5 0 0 0 1416027.1 1496251.1 1993758.1 1278036.2 1586545.4 2099636.5 2415899.6 2180179.6 1781506.7 1880153.8 1968753.1 2334038.1 2364859.9 1840096.9 1899919.8 2376817.9 3177312 1356392 1621473.8 2459734 1788565.4 0 0 6358268.1 1653409.8 2831836.1 1980185.2 1606573.9 1606574.4 2105769.7 1703452.5 2559246.5 1876847.7 2434283 1699688.8 2681975.1 2088120.4 1712292.7 2374953.8 2374461.2 949078.1 1330694.3 1451542 1652910.8 0 0 0 0 0 0 1297047.9 3445406.8 2338626.9 2978033.9 2410272.7 1751459.1 2355484 881896.2 1191722.4 1403715 1103069.3 1227254.4 3173541.5 1376786.8 1658244.9 1824369.5 1630670.1 2555374.3 2227771 1540753.2 0 0 1592219.7 2089378.5 2215308.3 1608897.2 1801265.8 2565322.2 1736566.2 1851945.9 1538320.6 2239396.5 2481245.9 1662936.5 1299522 3034023 1291891.3 1913801.2 5262348.7 2829372.4 1279338.7 2301320.2 1924006.1 0 0 0 0 255019 0 1980395.9 1338208.6 1477115.1 951315.3 4236615.3 1836226.2 1507285.4 1644961 1801633.8 3231091.3 1283041.3 2625935.1 1305077.3 2723836 2062985.1 1078457.6 1859488.3 1704072.1 2069517 2122657.6 0 1713390.8 2486036.9 1149599.9 2542247.2 2197786 2031606.2 2826021.7 2767066.8 1866303.8 2210809.2 2081147.5 2009657.8 2716775.1 0 2278119.4 4443635.1 2062366.3 1711548.1 2438265.3 1567760.4 1799460.5 2577602.6 0 0 0 0 0 0 1586023.8 3298076.1 852827.2 2918373.7 1507080.8 874657 786979.6 1970576.1 2043124.9 2184525.1 3031601.4 2671616.2 2255527.5 2568042.5 1733735.1 1795906.2 1775417.9 2408599.2 2432285.5 2212132 2501875.8 1276204.2 1403975.8 1863533.6 4063115.3 1437817 2091727.2 2512211.3 2718161.2 2234911.9 3358459.7 2529832.3 1008489.7 1580694.2 2826930.3 721132.5 2589509.3 2351732.4 2215641.4 2215584.6 1580239 637283.3 3323038.1 966308.6 0 0 0 0 0 0 2692891.7 2018494.5 3407490.9 3152091.5 1414332.3 2001827.5 1425017.4 1996930.9 1904074.7 1643156.3 1461890.5 1751887.7 1354212.2 1454450.5 1209631.3 3914508.5 3498893.1 3277716.6 1945164.7 1656781.8 0 0 2091685.5 2355545.6 2161679.8 3580850.6 1853164.6 1597988.1 2123126.6 0 2508806.9 1451237.8 0 1627246.2 1933529.9 394149.8 2221964.5 1817444 1953843.2 2110538.3 1247914 0 0 0 2535964.3 726.653_23.4 - - - - - 726.653 23.4 4 728.6485_22.7 5350261.2 0 0 0 549102.4 1659878.5 1021230.8 741789.9 545410.5 2825246.5 742022.4 1053493.8 674640.5 920975.6 624919.8 641887.5 1601540.4 968392.6 1192595 0 7825012.9 679770.9 1057672.5 646331 2795572 0 0 0 1230069.7 1350930.5 0 899614.1 1469103.7 583920.8 542435.2 0 3853485.4 710060.3 0 1256037.9 1646953 1518430.9 1364503.5 634744.7 2217027.6 1023178.4 4404781 0 0 0 0 0 0 0 1515442.8 1232090 1456584.6 0 735002 0 615265.6 917820.7 1573510.7 1410996.9 0 1365621.1 1088974.7 8927031.8 2375006.1 573175.7 1537021.8 1955042.2 0 0 0 0 1517815.8 0 0 1232870.6 520861.2 500696 1502354.2 1393975.7 614528.2 601105.4 2181702.2 551096.1 1375392.3 1588786.9 3142477.1 564667.4 773576.8 4576144.6 2396767.7 1102553.3 1314938.4 0 0 0 0 0 0 1870147.3 0 3010316 1583452.2 1983845.5 3274233.6 1596400.1 1712731.7 1107475.2 1477279.4 0 0 1797459.5 1964190.7 5668260.5 492569.6 1947918.5 354458 3934306.6 1846117 0 539585.3 1261825.9 816554.4 0 306674.8 0 176556.6 0 2029784.7 995177.8 2174181.5 586595.8 30871.2 0 1712596.9 31871.5 872612.4 1329438.6 0 573220.4 0 1132490.9 0 0 0 0 0 0 0 410456.4 935377.8 2402700.7 97750.8 0 626567.5 0 0 1447989.1 962479.5 2215688.8 3799029.2 0 2167443.6 18825.8 0 1226638.9 246399.2 1249360.5 1277673.8 0 0 6627326.1 1919827.8 2463789.4 2155115.9 1476786.7 1716286.4 3196710.3 0 1560310.3 0 2476412.6 2402711.2 1219414.1 1924682.5 1850191.5 103882.6 0 551297.4 0 1373888.1 0 0 0 0 0 0 0 2455988.3 1858495.6 0 2102860 937090.2 381038.2 888593.1 0 1166364.2 3271739.9 0 0 1224292.6 1333334.6 6845890.9 0 1584601.3 1943954.6 2210746.3 3189953.4 0 0 611395.6 0 1347128.2 122336.6 341429.3 60410.2 0 0 1600989.6 993885.1 0 595903.6 0 0 887198.9 1787235.9 1516109 2770482.6 0 0 0 0 0 728.6485_22.7 - - - - - 728.6485 22.7 4 728.7326_25.7 0 1556372.5 380512.7 380606.3 0 2414665.6 0 435755 1947358.5 0 1596072.2 1521061.9 0 1012440.8 1530976.6 2045400.6 0 2241137.3 3237037.8 0 2724366.7 0 4458251.5 0 0 335825.8 455792 1644264.2 1366070.3 575964.2 2817594.5 1556316 2939131.6 1645860.8 0 197842.6 2897945.6 0 0 0 985051.2 1659533.3 1504128.3 1470199 1656320.3 3889695.2 3092689.9 0 506290.5 570802.2 733747.1 681843.1 232035.1 410684.7 0 2646632.1 1904349.5 791555.8 0 0 0 0 2502553.6 0 0 0 0 0 0 2633817.5 1622775.2 2589845.2 2745451 1633140.4 258126.3 216018.3 3588522.8 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432820.1 0 0 154117.6 81413.3 102841.1 0 118666.2 103651.1 86460.5 0 342983.1 206129.6 83195.8 151930.1 167269.6 223458.1 95466.3 122509.8 74543.6 1849498 250667.1 111778.1 97899.9 0 77083.7 0 0 0 0 0 51648.7 140121.7 0 0 62879.7 34454.8 99394.4 79428.3 15741.6 0 224359.4 0 163717.1 81231 1021270.5 150313 24153.3 518258.3 0 0 0 10706 0 132988.4 0 0 145737.9 1044245.2 136642.8 14735.7 0 0 261043.4 0 0 451700.7 90179.7 0 292396.4 436497.5 0 0 0 0 739.3535_48 C09147;C15313 Calanolide A;317beta-Diacetoxyestra-135(10)-trien-6-one;317beta-Dihydroxyestra-135(10)-trien-6-one diacetate;6-Oxo-17beta-estradiol diacetate 2M-H;2M-H Multiple NA;NA 739.3535 48 2;2 739.5073_266.9 0 201398.4 898321.4 1440860.9 0 0 0 85922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685603.7 1325480.1 0 0 0 0 0 0 0 0 453533 0 0 0 0 0 0 0 0 0 0 0 0 411747.8 830718.3 361951.5 2339258.9 534676.8 1217515 307341.1 285078.1 0 0 269118.3 224139.4 432483.5 367503 513232.8 185638.9 398360.5 502726.2 368341.5 347265.9 149614 180248.9 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0 0 0 0 0 293235.4 206068.9 150842.8 0 42073.3 553510.4 0 0 0 0 740.3581_48.2 C19242 Fumonisin B2 M+Cl Unique NA 740.3581 48.2 4 740.439_246.2 0 137966.2 0 91757.7 233777.7 559894.2 279587.3 357410.8 489250.7 737200.5 243079.6 545740.2 544495.8 600528.5 383093.2 319393.3 325068.6 344292.4 497278.2 371303.2 510434.2 747235 267315.9 270941.6 416279.6 0 88821.2 514375.8 857057.6 407969.4 547464.6 404809.1 646554.2 354824.3 2975456 699978.7 701619.5 0 319241.2 0 0 0 0 77278.2 0 209668.5 0 237811.5 0 0 0 0 0 0 0 0 0 0 469404.1 0 0 0 161122.7 0 0 0 0 0 0 0 0 0 0 0 0 0 277650.6 0 423619.4 0 857347 0 0 0 0 0 0 914411.8 0 0 0 0 334109.3 0 0 0 0 0 0 158343.2 0 962114.2 475511.2 230712 0 0 575388 0 0 0 817820.5 0 0 425383.4 0 0 0 0 0 0 0 0 0 0 0 0 0 183015.6 0 0 27262.9 0 0 543455.6 1055619.3 354365.7 379318.9 0 0 0 417644.7 0 188091.9 404841.4 0 0 0 0 0 0 0 0 212823 435142.1 0 0 247061.3 0 395628.1 0 374517.9 605132 0 0 137418.1 0 0 0 0 414622.7 359274 0 0 0 445501.4 0 2444561.6 154998.7 0 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771.5669_199.4 0 97063.6 0 0 124421.2 0 136807.8 0 0 0 0 262771.8 302235.2 193383.6 283461.6 230934.5 506542.7 236672.4 302672.6 385299.2 658262.7 275258.4 262968.2 257293.9 548090 277636.4 367763.3 225592.5 427645.5 941362 1512194.3 242722 614749.5 717060 411129.7 0 838104.3 568204.8 618112.8 710028.4 639117.9 503042.7 495504.5 792688.2 832607.6 456149.8 629934.7 469750.9 387091.5 78907.9 145472.4 397187.9 192155.9 60809 100608.3 114022.6 35311.2 267564.3 716222.5 201235.4 145655.6 0 234945.4 106864.7 148801.6 358562 256117.4 201034.9 382197.2 268220.1 514949.6 820387.1 411916.3 574897.3 268751.6 238092.7 435264.5 217101.3 726609.9 596512.4 675216.9 552775 738640.2 516554 455720.9 401742.5 492558.3 527333.8 552945.4 405745.2 1358707.2 631101.3 538240.1 349731 1077077.8 374829.5 570553.7 557750.6 166358.5 353032.4 396503.8 255223.1 324779.4 197373.5 338847.6 273354.7 415748.4 354546.6 287384.9 528994.5 762805.8 131529.2 294719.4 246199.7 518119.8 227647 542751.1 1202251.5 201089.1 298350.5 331057.4 221893.4 162228.7 179643.8 405145 1158796.2 695978.5 688111.6 823015 189232 476918.4 283803.5 386912.1 185538.2 539221.1 303499.5 658909.1 437148.3 285214.7 349598.1 538807 475731 303516.3 439784.5 369679.8 163499.6 228077.4 0 319880.3 245606 530597.1 412817.7 371314.8 0 226518.8 644143.5 0 544819.8 970395.9 91727.2 720340.4 469377.8 312394.9 603506.1 66464.3 405988.7 561330.2 1072136.4 619838 335688.9 826000.2 637614.2 612409 371601.5 217185.4 251525.9 586658 218136.2 438890.5 451350.6 794259.4 127371.2 730192.9 200583 204279.2 242617.1 402911 439266.1 0 109616.9 474369.5 211035.4 218235.3 412297.3 251918 176561.4 0 1032312 437091.2 161835.5 268861.1 282029.1 238042.3 232107.6 127111.8 144130.7 541936.1 757829.9 364735.7 473711.5 298135.1 335014.8 119652.1 1002936.1 410266.1 345757.6 0 324016.1 558030.2 639144.2 484345.4 510496.9 44182.3 180226.7 310328.1 173784.1 689405.3 591002.1 679715.8 393410.6 250893.7 1025208.9 467042.5 680519.8 136174.1 143199.2 0 270368.9 1187501.7 591054 349266.7 667839.3 357501.7 630111.3 530450.4 389428.6 418479.3 771.5669_199.4 C03885 3-Nonaprenyl-4-hydroxybenzoate;Nonaprenyl-4-hydroxybenzoate M+Na-2H Unique InChIKey=INVWRXWYYVMFQC-UHFFFAOYSA-N 771.5669 199.4 4 772.5298_292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399194.8 0 534804.8 324195 0 0 55487.1 121065.8 119766.4 137797.5 0 213240.4 238233.1 270455.2 180654.8 126687.6 87727.5 244425.7 157699.7 151888.5 228745.9 291998.9 240443.3 428233.4 0 243568.1 574503.7 2702795.3 200784.4 226644.1 459022.9 1046088.4 1015261 428582.2 484841.3 544188.4 2512919.7 807274.3 522278.2 700752.3 289302.2 1081724.2 1042983.1 465507.5 856154.6 855298.5 3176944.1 2586696.2 1594905.7 661692.4 750605.1 1188864.3 1597807 734668.8 1406822.7 586585 1899241.6 2718196.9 1323963.1 1339363.2 1819405.5 848085.1 2035527.6 1632253.8 1805814.9 1314333.6 1215585.8 901561.6 151683.6 405595.9 300221.7 156423.2 378111.1 497629.1 164217.7 0 188285.4 1492704.7 0 30357.5 0 0 0 0 0 0 1747.2 0 0 0 0 0 0 0 0 0 0 33530.6 1286488.8 919199.1 1357680 697973.6 1020202.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406504.1 0 0 599814.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603847.6 0 436173.8 0 771199.5 1088019.1 0 0 477986 0 0 0 0 0 0 772.5298_292 - - - - - 772.5298 292 4 772.5502_223.2 8088712.3 3167879.9 4559927.6 4858987.3 3067026.2 4099930.9 2584826 3762174.7 6481450.7 9664416.2 7021074.5 3989372.9 3994021.3 3497570.5 6226766.6 4949896.7 5390519.1 6835212.7 8008017.7 13564920.1 11076529.9 7722120.7 3632336.1 5004048.3 8313336.8 9412117.7 9673800.9 5875233.4 9145308.8 8251167.1 8674214.4 9828431.9 13703083.2 7045691.3 9376539.8 7809470.5 10344608.4 6883825.7 3910758.5 10333152.5 3758936.7 10239752.8 12277768.3 9125138 10637472.3 6270787.1 11523665.7 5724992.9 8586339.8 8805586.1 7928585.7 4415836.7 6940196.3 9032077.9 5051677.5 3932192.4 9242858.8 9324207 2627721.3 5210666.9 6196395.8 7484504.4 2833661.3 3584796.3 5984167.6 11220142.6 3815576.5 2630913.6 4293729.5 8280707.3 7086569.2 10930587.5 4476109.1 11088895.9 9903207.3 9580670.8 1884478.3 4309790.2 11614323.9 9565869.8 8988465.6 5101318.4 10926719 4812247.6 4773890.2 3310591 7012297 4310444.6 9388054.3 7128860.5 6862879.6 8268367.5 9395573.4 7616487 7919592.2 10798354.8 19038964.3 11456172 10498448.3 7306908.4 2874313.1 4589686.8 4568083.2 966982.2 12190449.1 4018667.3 7345813.2 4055626.8 11947290 9209968.7 2043418.8 3559380.8 7175045.4 4611929.1 12698518.2 1727382.8 12808821.3 5839861.5 6958673.5 7511813.8 0 9500666.4 8660146 6701183.5 10097492.3 19480169.5 14668509.4 6763970.1 7664881.8 4899986.2 1568218.3 16851349.3 11780855.8 9057654.7 5163445.1 4241837.3 7897601.2 0 10453599.7 17406931.9 4438007.5 8478446.2 621535.6 1254093.9 9494942 12443396.7 9397391.9 9119529.3 4742472.5 3477075.7 5915923.5 5604066 3025574 1777025.9 16574095.7 3568745.1 7262435.9 4769795.4 3648099.6 9859458.3 3808466.6 4234367.9 5360510.3 12648631.6 8610189.6 11618817.1 10984083.1 12838333.5 2900972.1 4115332.6 6898391 2236555.2 2969011.8 9209054.7 8480036.3 2081122.1 13622804.6 4583564.6 16697037.7 5580981.6 7054441.8 2449593 7533745.9 12172089.4 15901352.3 6083391.9 6523716.5 4641213.9 3343424 10813165.9 1032443.7 5507435.9 14943358.8 18989677.6 14879880.7 3988032.8 12664376 10934076.8 4715070.7 3230391.7 6495319.5 5714868.1 8281501.7 8876850.2 4171341.5 4842697.5 8230530 5142499.4 4208493.4 5273286.3 9032785.1 16445819.2 9805656.5 4304870.4 9630983.2 5990485.5 30860880.6 6989823 7268998.3 9434581.4 13818431.3 8541867 6317239.7 6057735.9 10186850.4 8696346.4 3898174.1 4457080.6 10029007.5 3244397 13716223.4 7504450.2 6890692.4 8837503.3 0 8682875.9 828162.9 10297661.6 7239868.4 11436848.5 1120738.1 11752053.7 4617159.4 7257485.7 6742833.1 4170679.3 4561472.2 772.5502_223.2 - - - - - 772.5502 223.2 4 772.8056_25.6 209029.2 0 0 865032.1 759547.4 1912038.6 3816518.1 838515.3 1972674.3 1186621.2 301754.9 534293.8 1110238.8 538665.2 2375439.5 4274998.9 2216859.7 3480233.8 4232525.4 1865457.1 799944.7 858072.3 1565680.4 3678953.7 2005125.1 484297 0 2842899.2 650534.5 342091.5 781657 370354.6 1230560.2 1325382.3 1160884.4 834376 1115711.5 1935525 2413497.8 3387065.6 1210099.4 1381642.6 847882.7 4584084.3 1908320.6 4011999.5 703929.5 828613.4 0 817683.6 0 0 0 310573.8 534454.5 2819437.8 1103435.5 415525.5 1333319.7 1779950.9 1325896.5 5078580.6 1324457.4 1019425.3 1984687.9 3819029.5 5827496.4 1598965.4 1353419 1275192.9 2091402.6 3629576.4 1202336.2 1587698.3 935638.9 2349788.2 1959832.8 3144700.9 1537533.7 2020658.7 623742.5 587179.1 334153.2 1462921.9 1427882.2 835865.5 565062 1120416 1348073 5154256.5 1233627 776306.5 1707148.5 671756 1840944 408068.8 1326781.7 0 1109931.2 0 0 1269824.9 1752335.1 2720210.2 852752.2 1343061.7 1963169.2 1440663.5 1459111.9 1116962.5 1176137 966061.5 1332078.1 420974.1 2402076.1 1137443.9 846263.7 737455.8 1063614.5 7850596 2065597.1 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775.5976 196.2 4 775.6135_294.1 1369738.3 1479054.5 1355171.2 1150623.5 1633493.6 681708.1 878611.2 1762704 0 539557.7 553499.3 513058.1 812979.7 591840.6 799500.1 753874 916566.5 560581 649452 884050 1221887.6 647208.1 658740 1253968.1 812222.3 802998 615512.7 693853.8 433168.8 855043 650462.6 603808.8 894887.8 0 563405.5 450738.8 891108.8 423809.8 731239.2 642940.1 545902.2 1899109.2 750154.4 818316.8 1789695.4 632050.2 621453.4 566444.8 749377.9 842662.8 767328.5 896036.6 814230.7 973010.4 888779.2 694376.7 469812.6 1191983.9 448016.4 682279.1 0 0 630226.6 1101722.5 0 2556332.9 1606906.1 721962.6 1570454.6 539043.8 770661.6 711474.9 635687.6 854673.9 713471.3 1260974.5 966008.8 576129.2 0 592937.4 550999.1 491830.3 841508.4 847063.2 821504.6 722048.6 887119.3 585531.6 497578.3 738151.6 0 650159.6 581262.7 749388.2 686357.4 651184.4 573799.9 777664.1 955411 815967.2 513993.5 620714.3 1253813.9 0 0 0 680500.8 867695.2 0 522512.6 756848 0 0 427123.7 1120049 1349758.4 0 0 1024728.1 0 658899.5 952412.3 329243.1 908214.8 1397603.5 0 321540 1225130.4 657701.5 1318802.1 666110.2 843818.7 0 0 1223847.3 178163.9 612287.7 528881.5 1046747.1 743233.7 950112 0 713995 579342.8 1205525.2 0 1005386.6 1024226.6 687787.3 1819511.7 1078179.7 631595.9 0 733988.7 825663.2 494117 919886 971053.4 319960.2 0 560117.4 424064.8 549466.1 824069.1 0 0 0 0 436718 981810.1 560926.8 1172163.8 772611.3 428846.1 356008.5 848135.8 0 640563.6 0 1223189.5 604446.9 1063028.1 818467.4 636134.3 836075 736224.7 0 1005392 993340.8 0 1058375.7 0 0 929879.5 0 947584.4 0 881304.2 1440940.2 648833.2 2094891 624880.4 605511.4 678322.2 648099 864010.4 0 428485.9 827254.4 758747.8 0 0 723018.1 604389.4 0 1261551.5 929370.1 728043.6 1130450.1 0 0 689187.5 0 0 812916.1 826269 995642.2 0 547549.8 902802.8 0 756326.1 1075922.2 539305.8 772144.8 835477.8 93053.7 645511.2 593461.3 1270880.3 1362801 571515.3 776447.2 696019.7 854793.9 1122182.3 931342.9 775.6135_294.1 - - - - - 775.6135 294.1 4 775.6236_285.6 339455.2 330444 0 271809.8 1623989.3 158102.9 0 0 1661319.2 0 159691.1 0 94913.7 0 142609.1 0 0 0 0 0 0 52794.9 196751.1 1609753.4 174733.2 0 195457.2 218600 137089.6 0 329206.3 128225.4 1895573.1 1505883.3 324145.1 165525.2 1235671.7 114353 195349.8 96157.8 197114.1 0 94052.7 213856.2 0 6344.8 114838.2 58678.4 0 0 0 449740 268597.8 235666.9 1102002.2 133221.5 17817.3 257746 273618.1 280867.7 399725.2 502810.7 349793.8 163905.7 0 2682611.2 30940.1 245220.9 121083.1 27150.2 2274848.6 0 154069.1 0 0 0 182840.3 209166.8 0 252400 143909.4 354600.5 0 0 304975.5 153188.5 0 98679.7 294354.6 0 0 198389.7 108314 0 265582.9 396747.1 362370.2 0 0 0 0 0 0 0 0 0 0 173796.3 0 0 0 0 0 0 0 0 0 0 0 0 690242.2 0 0 0 0 0 144022.7 0 0 18451.8 0 0 0 0 0 1106809.8 0 176012.2 0 0 0 0 547640.1 0 0 0 283057.5 0 52653.3 0 0 0 0 531684.4 0 151384.2 0 0 0 0 370401.5 0 664976.3 0 0 0 0 0 612336.3 123809.7 0 0 0 0 395289.8 0 0 0 0 0 0 0 0 0 419047.5 0 0 0 0 0 0 0 0 0 0 157478.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325588.4 0 438709.2 0 0 0 0 339448.9 0 0 0 0 0 775.6236_285.6 - - - - - 775.6236 285.6 4 775.6309_279 1182792.2 849754 989752.5 900122.4 2139820.8 926706.3 4391504 2606511 1994885 1032803.8 1044281.3 3103744.9 1518703 1664313.9 2851101.6 3861042.2 0 1281437.7 2360609.3 1522797.9 0 972483.9 1114335.4 0 818253.6 0 525920.1 1886356.4 1330332 1586293.3 1550811 588918.4 2830971.2 2638673.1 1836084.1 1175143.8 2552530 948605.3 1392287.6 1049432.8 869789.6 0 755588.3 2177297.7 0 509497.8 608027.7 701645 1841100.9 1337464.4 1702038.1 1262549.3 522876.9 1956827.1 1301787.8 1010811 1460363.9 1439667.5 1574006.6 1217007.2 1303111.5 3148157.1 943957.8 2053915.1 3054444.2 0 2070007.3 1204573.9 864725.6 1081094.9 3347126.4 1500531.1 906495.7 0 2194003.9 0 1747572.3 968649 3010958.5 1277715 2424492.2 882098.9 3969193.3 0 673792.4 858284.5 1448209.4 766698.2 1738038 1202451.6 5675277.7 1073635.5 706082.2 1161516.6 810274.4 897607.5 796596.1 0 0 672403 0 1858035 1822011.4 1398304 1577603.1 0 3685383.6 806852.8 4863001.5 2353247.9 869676.4 1071858.6 4517985.4 817671.8 896292.5 740912.8 1088624.3 0 4442858.5 950226.1 797604.2 2654664.6 854660.7 0 1033334.8 0 949973.3 0 1485467.5 1883680.3 784652.4 0 1142170.6 752435.6 844255.8 1482202.3 2056400.9 0 0 855756.9 1324345.1 1632023.8 840547.8 2044290.9 909078.2 715085.2 875626.1 1258211.3 906678.8 314243.9 1154656.3 0 1212023.1 871208 1051556.6 1464118.7 1044478.8 765203.8 1707330.9 598515.3 715397.8 452200.9 706760.2 1624387.8 2778427.8 3720932.3 3913685 2606229.1 1216718.9 1861847.9 1136048 2048331.1 615644.7 0 926452.2 720542.2 0 2363371.4 865010.5 501872.9 0 4248391.5 0 2301546.3 615268.7 1859508.4 0 1857802.4 4135809.5 2325404.5 1783980 1702432.5 0 823096.8 709797 604907.4 3903070.7 0 1851265 927070.9 2908223.1 0 0 656396.5 1015525 3983500.8 2948068.8 1998469.9 1646086.4 3266711.8 0 0 1794320.9 0 0 0 0 2226304.1 0 559254.5 2164380.2 0 2006840.2 2304772.5 1529631.1 459643.2 1926250.4 1138779 2484397.6 551547.3 504505.8 541770.1 632814.3 427556.1 0 532851.8 604700.2 0 1442858.7 2325286.9 4325226.3 458313.2 821643.5 0 0 0 0 775.6309_279 - - - - - 775.6309 279 4 775.6678_74 25342.8 39556.1 0 25077.7 0 0 0 209876.2 344940.1 109438.4 0 174123.4 0 115658.1 5753.1 0 0 0 3383 1512146.6 0 171126.1 1229.2 0 0 0 30149.1 31514.4 0 0 0 0 0 1055869.4 724371 0 0 216633 0 0 0 0 213797.6 284605.6 0 118130.3 268454.8 0 76067 0 0 135713.1 126412.4 0 0 0 0 50098.7 0 41204.8 40576.1 0 0 0 0 50395.1 0 40615.9 41651.7 0 0 465414.6 0 43663.8 63848.6 39895.4 0 0 0 259432.9 0 196538.2 0 58405.5 0 0 0 45422 43968.1 0 1711505.8 0 0 0 0 47093.9 0 69513.6 56818.7 0 43321.7 47751 175791.5 0 0 0 0 58365.4 0 0 0 0 0 0 0 1297912.9 0 0 0 0 0 0 0 93935.6 0 0 0 0 0 0 50048.7 53416.5 0 0 0 0 54811.9 0 0 57934.6 58380.2 0 0 0 0 0 46693.2 80241.4 45611.8 0 0 0 0 0 0 0 0 1139861.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1327835.5 0 0 0 0 0 129726.5 451314.5 255341.6 100765 90299.6 64663 54251 150580.9 5752.3 0 67468.7 0 0 51972.5 0 0 0 0 0 55514.5 53804 0 0 0 0 0 0 0 0 0 274330.9 0 0 0 0 0 0 0 35547.1 38240.9 0 0 0 0 35539.3 0 0 42022.5 33764.2 0 0 71101 0 0 0 0 0 1438136.5 0 0 0 0 0 0 33478.6 0 775.6678_74 - - - - - 775.6678 74 4 775.679_76.2 730672.7 680638.6 613854.8 619864.2 881037.1 755745.1 845218.5 925147.4 1115344.5 780819.4 683162.2 776480.2 787730.5 799276.1 1213380.8 1044553.1 1136434 901503 575248.6 1134477.1 1122180.1 812987.5 781662 778403.4 1207299 629295.7 600131.3 379054.1 882805.8 745973.7 1233910.9 1044696.2 816712.7 948749.9 1556855.9 799331.3 759035 1016025.4 805083.8 807138.4 829565.5 821687.2 1076674.6 1071091.9 757437.9 632148.7 1270861.8 826367.2 488480.6 493252.5 856845.9 687982.5 524739.3 557291.1 1509835.2 1114086.3 1354629.4 1299811.3 654682.1 704900.3 779397 873310.1 1055696.7 872883.7 812197.2 1158874.2 915977.7 823825.6 661719.5 1201216.7 887980.4 1084570.4 775607.2 933160.4 489857.3 503560.7 1157488.3 763655.2 743530.8 859165.7 848472.4 835456.4 807541.5 1083900.3 820351.9 1018525.6 805513.8 681868.9 810469.7 1010372.6 801688.3 823003.9 577692.1 1040465.4 1051774.1 857766.5 878688.2 445874.9 489078.3 766174.3 662821.2 436878.7 405354.7 768662.4 965465.2 905168.1 757889.5 1062190.6 675390.7 774700.6 958241.7 740273.4 1013289.5 1039017.6 861824.8 753479.6 890418.1 694881.9 1165362.4 843656.1 678734 894497.1 1051297.8 567440.8 1257743.2 811036.8 1370706.6 885071.2 693461 831448.9 811697.7 835410.1 731846.2 902292.4 828716.5 564182.3 757016.6 0 1075734.7 906018.8 1039784.7 1386041.9 698761 577872.8 1123464.9 1025440.8 1431699 683268.8 755444.1 679770.4 575122.3 843000.9 523929.3 547816 981593.6 626049 871162 1203699.6 931327.2 871899.9 837036.2 871175.6 782737.3 950974.2 561342.7 1221037.9 775060.8 1110904 747467.5 1012926.3 895213.8 622693.4 743648.3 510236.1 418454.7 1030244.9 757257.7 854090.1 951310.4 1299177.1 729132.9 858408.8 923870.7 1436074.6 1260144.4 842958.2 1218855.3 788782.3 939361.5 690571 853965.9 845862.8 500359.5 1404695.9 975722.8 995578.5 832424.7 1038802.1 646687.2 536314.7 429422.3 433816.8 1039590.5 1213985.5 964763.3 1030945 680722.7 1250791.1 602141.4 675452.9 857071.9 864772.2 923142.7 847102.5 791730.9 942693.5 759598.1 994970.4 596803.7 896015.1 965320.6 805477.2 759962.3 1111394.4 1165657.9 716340 807256.9 870740.9 1434184.1 571721.9 1031434.2 550223.1 796159.9 1417084.1 0 890341.8 942093.1 918611.7 884053.5 1200379.4 929451.1 1071047.4 897088.7 770935 782333.7 567971 564005 775.679_76.2 C01829 Thyroxine;Levothyroxin;L-Thyroxine;O-(4-Hydroxy-35-diidophenyl)-35-diiodo-L-tyrosine;3535-Tetraiodo-L-thyronine;T4 M-H Unique InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N 775.679 76.2 3 776.5435_289.7 0 2820979.7 810222.1 476911.5 285565.9 344341.3 297593.3 292113.1 633364.8 0 376908.9 374789.3 754961.2 1193742.4 845415.3 702043.3 1349569.3 900514.5 871626.7 449993.7 829427.1 368391.2 448021.6 633713.1 13411624.3 3319047.4 1220565.3 564512.7 2962591.7 787937.1 4999589.9 12418355.4 5628901.6 4480971 8767255 862445.9 3444977.4 863433.9 900863.4 10610337.1 7087284.6 457904.7 821640 18692974.8 15274093.8 421261.1 6247273.3 1607656.2 9754384.1 275707.9 324737.3 19999282 0 0 45943.7 0 0 28365.5 5071585 402243.2 1307627.7 239377.2 1285333.1 5294.2 175545.4 400564.6 106600.8 245450.5 727848.2 298300.2 268023.3 404836.4 2940522.6 778927 578469.1 2955249.6 9622230.6 7450731.6 5533232.5 968621.6 2785207.8 607305.5 843601.5 1003679.1 4962886.5 8834042.7 2266247.5 8144251.8 346262.6 1982074.8 3659672.9 8430442.9 5799500.5 0 0 3134080.1 14398690.4 14063577.1 3523369.9 568021.1 17058441.7 6760640.1 0 0 0 982329.9 410767.3 224434.6 1044197.6 98346 0 59085.1 322277.8 34719.1 478710.5 746028.6 1228694.3 359584.7 579765.6 0 7156246.2 0 451776.5 1001207.9 1201994.8 1983662.4 0 6732923.8 10130313.4 4170450.7 3691388.7 4086027.4 10935102.4 5594904.2 6707612.6 2753988.7 0 8819678.1 2730437.6 0 1555703.4 8713199.5 9550969.6 9293586.1 5321804.9 0 0 0 0 2392360.6 13864356.5 1696201.2 0 48729.1 12890382.5 3174995.4 420362.8 5985718.2 1727899.4 1768023.8 7033397.8 943466.8 251222.3 1300951.9 10776043.5 10663850.6 5071101.8 0 1215266.7 776690.7 852217.7 1432317.1 2118035.7 0 5864 1324335.5 1177615.3 122045.6 6208071.4 2113384.6 578399.1 884355 8397355.7 4547729.1 6012064.5 0 4103447.3 153831.8 9186626.4 0 74720.2 0 58048 0 6184571.4 1761842.9 0 2953284.9 1264062.3 1777796.4 5749377.7 873178 6115470.8 4900626.5 1739978.5 927539.8 691108.2 663989.6 1014558.8 2338572.2 657451.7 1716570 1911727.3 0 709919 7553197 7873734 1909956.7 691094 556229.6 760165.1 2234570.3 763428.7 1104574.6 867468 938057 862891.9 1277525.4 794869.8 12563779.8 3675829.4 0 2056203.8 947438.7 620489.3 1266035.6 9630433.6 0 2992292.4 11229557.6 4447868.4 1008281.1 960708.3 9780842.8 2933555.6 2453314.9 3297817.5 776.5435_289.7 - - - - - 776.5435 289.7 4 776.5669_238.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339321.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522245 252849.8 0 0 0 0 89219.2 154019.2 265505.1 0 0 0 0 0 0 0 477981.3 0 0 0 0 0 0 0 0 0 0 0 671795.8 0 0 0 0 0 0 778926.8 0 0 0 164980.5 366227.4 1181362 0 700372.3 0 0 0 0 591733.8 572541.5 216655 0 346365.1 787432.9 0 0 635585.7 0 0 0 0 844574.5 283153.1 0 0 670392.8 0 803511.1 0 469622.5 915758.2 125774.7 0 0 170169.5 1210220.2 1075037.3 0 547630.8 0 715579 0 0 0 0 981435.2 443455.8 202518.6 397624.3 428719 74238.5 368461.6 0 0 536784.9 0 744169.3 38537.8 1258898.1 833905.7 315756.5 280490.7 463942 578749.2 189441.1 296299.7 116764.8 255369.7 333923.8 14512 32309.9 234378 293003.6 391892.6 0 0 613851 132520.2 229802.6 1433094.8 172876.3 161643 438495.7 293254.4 1001563.1 1295839.3 188912 1374183 222619.3 93346.2 433306.3 199268.9 773277.7 0 0 230340.3 0 252368.9 0 0 228747.5 0 0 1544234.7 179034.8 508138.8 1467402.1 1068385.8 0 776.5669_238.6 - - - - - 776.5669 238.6 4 776.5784_251 29712099.7 16256189.3 27849604.2 26610698 22370003.8 14023853 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297231.5 250614.7 104751.3 330256 346180.4 263531.6 406265.9 0 0 251307.3 212409.8 533080.4 245717.8 484787 277098.8 509325.6 503607.9 230339.9 709811.2 0 280548.4 411842.1 0 23616.6 242457.9 1940391.5 936560.9 0 679115.6 68233.6 205490.1 78434.4 785.002_19 C19028;C19699 Dialifor;Dichloroarcyriaflavin A;Rebeccamycin aglycon 2M-H;2M-H Multiple NA;NA 785.002 19 4;4 785.4732_179 32128.8 147920.4 222589.2 212031.6 136069.8 163557.6 113255.8 127675.3 77747.4 137587.6 239526.1 158965.6 105100 136697 92977 161276.4 188933.8 153238.2 195238 169240.8 176259.3 108636.7 146483.5 184471.3 154915.1 124669.7 113820.7 160397.7 186082 172823.1 157305.4 405609.7 288220.1 590924 278982.5 423730.2 697811.3 179102.5 93102.3 262431 205724.1 199238.5 169194.1 349838.2 400784.8 306977.3 383802.6 200053.8 185154.3 177335.2 872181.7 242737.5 60992.7 37191.5 96033.2 127524.5 921348.6 136352.5 171028.8 219100.9 234127.3 582827.8 110727.7 179050.4 264666.3 204148.6 147140.9 217492.5 210930.8 233927.8 172832.9 124271.1 170388.9 209197.7 100853.3 99064.9 191335.3 117545.6 642786.6 127873 184623.2 127866.5 246774.6 205987 266984.8 176390.8 251498.4 197779.4 345388.9 151847.2 303913.4 197773.3 240459.5 192560.3 199601.3 384118.5 565117.8 108990.3 102268.2 168093.9 264110.8 118394.6 118448.7 130561.6 177535 128169.7 339875.6 169848.4 254652 827960.7 300103.3 148905.3 192615 299887.2 711369.7 217471 272614.7 298288.4 177631.3 193397.9 306736.9 665741.3 209213.4 205384.4 193502.1 663833.2 240423.8 183638 126471.8 131417.8 235943.8 194115.9 168863.1 114114.4 117138.8 102251.6 93080.9 0 120110.4 107132 200321.7 122246 193994.3 318233.7 186832 322700 58806.4 47473.8 131618.9 121521.9 87605.3 108412 123489.6 142377.9 346526 165915.4 333660.7 230855.9 138621.7 457136.3 128367 139866.1 407909.1 148403.7 267393 485941.8 309706.5 162060.9 133629.6 193862.3 224422.2 355725.2 129129 65941.5 93232.8 164640.4 257742.5 71691.2 287306.6 231582.8 276165.6 933244.5 322892.5 143568.5 281110.7 123155.8 203025.3 179103.8 110918.2 196694 117116.8 116232.6 181554.6 132510.7 157878.1 145853.2 155364.7 120399 724244.5 196596.3 136817.5 131444.9 179820.7 186489.2 104164.1 136969.6 182458.3 202429.8 244743.8 145781.2 167869.5 146570.7 224889.2 332468.9 122363 666238.9 153745.7 132786.9 202183.6 157490.2 148552.1 196385.7 77868.2 78809.6 210070.7 586591.6 676760.1 198551.9 120966.2 129886.7 132878.1 173210.9 125795.7 356220.6 0 150713.9 125606.6 239320.3 170913.3 148312.9 267298.7 176834.4 265272.8 103866.4 96703.9 777177.1 634556.1 785.4732_179 C18545 Cyenopyrafen 2M-H Unique NA 785.4732 179 4 785.4787_21.2 1344785.6 0 262154.1 125401.3 381266.4 816802.6 1139155 487943.7 521016.8 529810 232640.1 582959.7 1543518.2 1120180.7 1101060.4 507221.9 806245.5 589218.2 553053.3 1349035.5 996386.7 273399.8 261462.6 1049346.5 892913.4 137176.2 986084.3 339063.7 412209.8 226074.7 238303.3 741082.7 727538.7 1099537.7 1250471.5 1468389.4 676119 822128 1146388.8 469456 551662 568912.1 707674.7 321040.4 161329.4 404279.2 266493.2 1072734.8 93106.7 152738.7 186375.8 105068.2 1838968.6 152498.2 345745.4 441436.9 846749.7 558527.2 530273.9 964793.6 745298.2 654011.6 293565.4 590439.1 331124.7 685913.7 585505.7 361854.8 2107339 639044.1 1313034.2 652673.8 449994.8 922255.8 150994.5 222570.6 862321.4 1187592.2 402820.2 635517.9 446768.8 1056889.1 628293.1 677075.7 325881.9 590555.8 389683.1 822876.6 415827.7 430727.3 570167.8 647823.3 326448.2 1875765.5 681331.2 426704.6 431403.8 208912.7 187395.7 326677.4 127882 348384 142178.6 392741.6 420501.3 573509.5 694973.6 536734.1 389219.6 657489.9 319659.3 408000.3 382282.4 422371.9 646882.4 775589.2 771296.8 1729633.9 476673.7 961398 510158.8 658060.7 503570.2 186055.4 913199.6 421708.6 2527873.7 624973.8 1051463.4 550127.8 735800.3 235289.6 1560158.3 437071.8 600258.1 1023224.6 794941.8 0 399499.7 947911.9 732722.8 645248.8 313363.5 308593.1 398040 562158.6 1009172.9 487403.4 81295.5 156957.2 270394.8 264830.5 551282.1 381405 574730.9 542326 534648.6 237603.9 534506.9 790490.9 909913.6 377903.9 482476.6 590126.1 735873.5 271850 710631.4 754619.9 597612.1 643566.5 367048.3 552661.6 722190.5 171311 2394791.3 494900.8 1962208 567841.6 883500.9 756378.8 821036.4 519941.1 392954.1 833745.8 400474.7 595554.7 583225.1 328782.3 629263.2 613711 561015.4 946152.3 743945.2 822671.4 585363.6 781939.3 294180.5 2097699.6 102052.5 0 200005.7 0 372335.6 1133661.9 1288387.5 471007.2 275791.3 623741.9 715936.3 307589.4 563617.1 539168 715773.4 1329394.6 1140045.3 538347.1 613465.1 544287.3 581978.6 489990.1 669786.9 469810.3 262512.1 306050.7 758362 713347.5 591784.1 1221141.1 854862.8 1021781.7 1385162.7 515512.9 1439192.4 570802.9 0 653988.5 1018291.4 2025484 1090445.7 377149 321610.6 683153.2 474292.1 636414.2 49288.4 0 613934.6 785.4787_21.2 C11312;C18545 Oligomycin B;Cyenopyrafen M-H2O-H;2M-H Multiple NA;NA 785.4787 21.2 4;4 785.6698_19 415363.6 0 0 0 810479 239004.1 92896.1 519429.7 47602.2 0 36371.3 423655.3 401159.2 17124.5 29531.5 153519.5 438955.7 0 33045.2 264969.2 196062.9 172374.7 258075.7 270438.2 34629.2 0 0 1234040.4 51087 702285.9 501915.1 224701.1 634283.3 222940.1 566641 115861 41754.9 140420.6 26077.4 0 35108.3 416249 0 59286.1 51907.8 79872.2 1451740.8 25448.6 38687.7 74655.9 22488.9 0 0 0 76965.5 0 33387 13383.3 22244.7 12237.5 160937.7 0 17927.9 223354.2 14399.5 464736.5 19935.6 770222.6 546321.4 0 105142.3 0 30382.7 35871.1 0 0 535950.7 130669.1 592357.6 177615.4 85282.9 0 30995.3 480264.1 773194.6 311596.8 168386.5 0 0 1001115.1 30311 1239721.6 202675.8 356596.2 0 0 57168.3 0 0 0 0 0 0 431987.4 0 238681.3 0 642626.6 195775.4 6813.8 1279942.6 0 503627.8 39938.3 0 428363.7 64432.7 0 0 83707.6 244523.3 31397.2 0 0 0 547033 0 5463.1 310041.1 0 911256.2 0 496925.9 0 0 0 0 0 764068.3 39702.6 323464.8 36576.6 0 0 471789.6 407367.4 0 0 0 90136.8 0 48529.1 0 187901.4 0 0 25430.1 266148.3 0 541648.9 0 0 0 60048 23370.3 62594.8 422230.5 0 120523.5 62546.3 131716.2 18867.6 364670.8 1006370.6 47400 188986.6 0 58815 0 731126.6 470074 0 30060.2 165705.1 106576.5 6192.5 1013232.8 473027.7 1402509 369345.8 119767.7 116.5 0 0 0 342915.6 0 0 0 0 323021.4 2067032.5 0 241147 105858.2 556751.3 110965.8 118613.8 294815.9 349384.6 356175.2 304308.8 325597.7 93982.3 98551.2 0 355710.3 144895.5 573851.7 166508.1 68081.9 78386 0 0 0 341953.4 92716.3 878606.5 146050 328755.2 71201.8 408080.9 87022.1 295288.5 0 100587.2 448630.3 81661.5 67509.3 126049.5 109011.6 216522.2 66833.4 0 0 0 69826.6 785.6698_19 - - - - - 785.6698 19 4 785.6911_175.6 0 0 0 0 70618.1 0 0 0 0 0 0 58163 0 103414.9 74098.2 0 0 88201.8 0 26814.2 66848.9 63744.3 0 103227.7 46418.8 0 0 0 65780.1 0 0 0 0 49755.4 0 0 47462.9 3622 0 0 34137.6 28813.5 30950.4 0 37720.5 0 0 0 0 0 0 0 0 0 0 26638.3 43571.9 53798.5 0 18243 32855.3 61432.5 0 0 0 0 0 0 0 50780 154906.8 0 49471 20430.7 0 0 0 87557.3 51229.4 59178 0 143107.6 0 27867 0 0 37679.4 0 69875.3 0 37872.5 94758.9 0 0 83082.1 34994.6 36455.8 0 0 0 0 0 0 0 0 0 84155.8 9412.1 0 0 43017.4 0 0 60185 0 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392456.4 408123.1 996771.2 243473.4 736683.1 382617.4 261072.2 360280.5 628923.3 651477.8 660778.4 313079.4 159489 402610.8 836601 443738.8 587261.6 74001.4 23117.4 781102.8 591165.2 774471.4 632676.2 969068.2 508254 230890 154754.6 278624.5 355985.7 244483.7 269987.1 391282.1 384884.9 371948.4 665398 237761.6 309946.6 258370.4 627808.9 283849.6 779003.3 358778.2 666410.4 262446.6 520553.7 322516.1 501215.8 258954.2 178010 438325.7 226535.1 212317 649095.5 983489.7 259564.8 668362.2 281939.6 379344.6 618856.4 274866.2 582068.7 591471.9 256802.5 827621.7 2152124.5 592664.2 408281 398633.8 327775.6 477206.2 332751 393451 173998.7 283037.9 328252 289864.5 707243.4 770476.4 599015.1 214741.2 222839.4 2220243.6 486250 763782.1 715274.7 223713.8 163440.8 315286.1 255057.6 215762.4 221682.5 0 315870.9 400031.9 715470.7 345721.2 382271.2 666344.1 452612.1 805409.6 678079.2 246918.8 239751.5 210716.7 400171.4 564064.9 811124 0 202159.2 196476.1 297379.8 1101036.3 991348.5 336717.3 330718.4 298570.2 190695.5 0 180268.4 285701.6 226676.5 575962.3 310917.5 0 402593.2 128483.9 121939.1 637019.8 615765.5 992470.6 552373.3 195720.4 193435.5 284391.4 329024.8 580658.8 149270.6 504913.3 218209.3 0 217421.6 243976.6 222217.8 0 1023170.1 584098.9 0 366736.4 580612.7 216021.1 731791.9 410581.8 287128.8 372580.2 256377.6 687583.6 222140 1065992.1 555449.1 314191.1 393602.7 1679576.1 233301.9 1333611.7 732284.2 152650.3 218969.4 322386.4 539270.5 611954.3 199266 314401.1 276139.4 138195.8 814.5963_293.9 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol 2M-H;2M-H;2M-H Multiple NA;NA;NA 814.5963 293.9 4;4;4 815.5637_289.8 0 124588.4 118703.5 63971.8 136350.7 53495.8 172542.9 181631.9 152235 959997 1876086.8 4283854.9 777365.9 3579511.5 1771163.3 3099492.4 1028716.5 1447125.2 2078178.2 2245589.6 2157560.4 564215.4 514047 2710931.9 2174418 1014933.7 1366493.5 1543263 0 1152497.8 1572408.3 404774.9 1853074.5 1646844.8 1011415.1 762103.1 1713030.4 1789094.7 1277196.7 2540782 5010380.1 435054.7 1903071.9 5595257.6 1801744.1 3021166.6 1375543.4 5761159 1198176.3 0 0 2486269.3 578883.5 598546.7 706598.2 635455.4 751209 470663.6 671261.2 680744 779429.6 534728.4 676362.1 502801.3 521732.7 528221.4 370722.7 530917.5 596585.5 926363.8 695048.9 1423760.4 673826.8 649653.3 1619387.9 434077.7 516573.5 2084884.9 1041711.2 4865599.7 707155.6 881293.4 1243975.4 952600.2 809630.6 4600000 2639024.5 2907438.4 987559.7 1111272.4 2727770.8 6256263.2 1234615.9 2302550.1 2082506.8 2700115.6 3673989.1 4219863.6 1762646 1076082.6 1974682.9 1205048.7 1336290.7 856883.8 1624899.3 3443915.9 3952987.5 907412.4 957810.9 5422342.6 892538.2 2630920.6 1515477.6 4135641.7 2018548.7 1155857.8 199450.3 342430.8 590434.2 531621.4 145394.6 346239.6 744102.1 339314.1 2182988.6 0 539503.9 1797045 1989566.6 685856.5 462037.8 765373.8 418559.1 1264305.3 284397.3 303760.6 2048245.4 454995.9 572722.5 2111079.8 1983946.2 760871.4 150716.8 383631.5 384840.5 4319052.7 5025976.6 2439325.6 2906970 1385182.1 372835.5 1006669.3 1196566.8 989247.6 4967470.5 1362610.9 652426.2 3303100.4 528524.1 1797947.7 4215271.7 2365754.2 1010098.1 2548828.7 2340562 6144510.2 1896401.9 0 619720.3 956510.3 870986.7 426368.3 700251.4 558680.8 2416983.2 170366 0 0 2607891.2 548925.1 1045814.5 334542 977111.8 2801222.1 2397299 906297.9 1424752.7 1823272.6 461522.6 546265.4 207988.2 669659.9 468042.7 1399138.1 2988833.2 1424435.7 752665.2 1114372.9 1105466.5 3309132.4 428577.1 1774460 285372.4 389845.9 185488.2 760830.9 2379266.4 1848111.1 2382130.2 1611308.9 1294286.3 605766.9 643083.9 1219548.6 577027.8 4250836.2 3355219.9 3114929.9 1743562 0 1520804.3 249464.7 132513.3 228859 1487380.2 1211844.3 812536.6 2498003.2 1144854.1 2892680.7 0 0 0 2799900.5 1881037.6 0 0 3274629.2 556407.4 2284687.8 2074391.5 1626337.8 1198147.6 1188059.4 0 0 510228.5 815.5637_289.8 - - - - - 815.5637 289.8 4 815.6002_293.8 561977.7 57718.2 375760.9 0 249001.5 0 125117.8 182982.2 325855.5 488965.6 0 585688.2 0 270031.7 0 0 204723.4 0 0 94586.9 0 0 123594.4 225401.5 121880.2 279272.2 138101.9 0 276129.7 198222.3 278326 262951.2 0 0 73425.9 230421.4 501785.3 567056.3 0 0 207497.7 176467.4 140966.9 269198.1 600036.7 485013.3 134876.9 0 260362.3 1258807.3 521321 294935.7 269537.8 0 0 0 587763.8 465517.9 527913.2 465437.5 230945.5 0 0 0 0 0 0 0 492049.7 806941.2 189511.6 368695.9 0 0 0 0 258400 162893.4 163775.9 0 0 187459.3 61164.5 362959.7 316356.7 437132.2 0 173865.7 111112.3 92837 113713.1 0 193369.4 218181.4 0 0 0 340168.2 174962.3 0 122872 0 207288.5 0 977338.5 142286.9 0 0 0 0 0 122808 0 214800.1 102644 401447.2 0 0 0 0 336299.4 0 0 100331.6 118538.8 308708.8 176387.5 0 0 0 0 0 0 0 0 0 158962.3 599320.5 0 162926.3 0 0 649835.9 0 0 0 0 0 196556.6 752086.6 190906 0 0 0 0 148617.7 0 0 0 0 0 0 0 0 0 0 0 181057.3 0 0 131603.9 0 174416 0 0 175063.6 0 0 0 0 0 0 0 0 0 0 672083.2 0 0 0 0 0 0 0 0 0 0 0 0 0 357025.2 0 0 0 0 0 0 0 0 0 0 0 134974.8 0 235570.3 176153.7 1012018.7 0 0 0 0 0 0 187074.3 419373.3 0 0 0 0 0 0 0 0 0 239149.4 0 0 0 0 0 0 0 0 0 0 0 0 815.6002_293.8 C01967 Ubiquinone-9;Ubiquinone-45;Coenzyme Q(9) M+Na-2H Unique InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N 815.6002 293.8 4 816.1533_297 0 0 0 0 0 0 251419 161508.6 441437.6 179985.2 0 149956.7 96445.6 204001.3 150987.2 160898.1 296106 433221.9 0 192335.5 49594.8 150669.7 114913.8 487303.9 0 327732.4 434900.7 201388.8 0 296963.8 1005731.3 182861.8 350965.4 99454 199925.5 186257.4 0 0 0 0 0 380074.4 0 308694 54827 0 150085.4 0 146995.5 0 0 0 0 0 0 632433.6 0 296555.8 257461.2 252284.6 485232.3 0 414565.2 420760.1 249578.9 147074.8 0 146185.4 63493.3 123065.8 86361.6 293723.9 324967.9 0 0 130430.5 195659.9 21815.8 0 161621.1 43353.4 539453.6 198435.5 178582.6 0 0 410096 0 0 0 0 38135.6 642352.1 0 0 102893.9 101920.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122625 0 0 0 158406.2 0 0 324324.7 0 0 0 326309.2 0 122699.8 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71224482.8 73551623.1 56576383.6 171709587.1 199432370.1 189619036 120113836 139538856.7 77145997 35778706.2 35160484.7 53193096.6 63881413.5 102593726.5 153022626.5 106907315.6 71193866.6 103626970.1 97840256.6 157603720.6 39127530.4 93852764.5 155664234.7 164889008.2 48853023.3 80184191.3 90620607.3 185280581.8 115727982.3 92899931.5 61610138.8 161460005.5 111219900.9 31637756.4 28486870.8 105055895.9 170960916.3 31181230.2 55104945.7 89784078.7 74141676.5 169216956.5 213630042.5 85505100.1 148315329.7 34453504.3 129922701.8 66117186.3 143920053.4 64216123.9 98765083.9 34124795.1 180923873.1 75198585.8 30687298.8 23254455 23440530.2 58048761.3 830.5912_232.9 - - - - - 830.5912 232.9 4 831.5016_230.4 785640.1 539601.1 0 289547.3 413009 0 320954.1 445024.5 0 458760.1 224167.6 174522.6 222643.7 0 0 369044.4 453035.6 466225.2 0 354665.2 0 0 274183.9 0 321825.7 376366.1 331204 0 0 0 401485 644055.3 312504.9 0 0 0 0 255149.8 0 257525.6 0 265127 0 214170.3 636175 0 355291.2 0 355780.1 423350.2 342970.2 205754.8 140652.3 145833.1 0 182630.8 0 0 186908.3 0 297656.7 1126821.6 178158.2 0 444988.2 177486.5 137067.3 154352.1 0 120764.9 0 0 0 0 219195 219739.9 411035.2 0 213873.8 0 227285.6 0 963682.3 377453.4 0 426057.8 0 182921.8 0 180369.2 454098 1613001.1 504060.3 0 336368.4 435536.8 656759.4 359730.1 179954.9 0 130565.8 173640.4 222640.9 0 0 63592.2 459435.1 0 1298318.8 1648480.3 260907.8 0 0 0 0 0 0 0 102786.8 0 203980.3 0 218114.9 0 0 1105240 0 185711.4 0 0 0 0 0 548459.2 0 0 260493.8 49361.4 155776.3 413544.5 0 0 235925.4 0 0 0 272588 255493.3 189768.9 0 0 299643.9 0 0 0 0 0 988577.4 0 171985.5 0 0 124226.5 0 0 0 0 0 0 0 0 0 0 125388.2 0 1591889.5 181004.9 113388.2 0 0 0 0 0 0 353957.1 0 0 0 342685.3 0 0 0 264875.6 0 0 0 242871.5 0 0 0 0 0 0 0 0 626036.1 0 749182.5 41767.4 0 116047.5 0 0 91191.2 85852.3 0 0 0 0 0 0 1074586.8 212660.4 0 0 0 171146.4 162171.1 0 0 0 0 0 0 0 1529192 518325.3 0 0 0 0 0 0 0 0 515898.4 0 831.5016_230.4 C08005;C15289;C15290;C17156 Alfentanil;16alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha-Hydroxytestosterone dipropionate;Manoalide 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N;NA;NA;NA 831.5016 230.4 4;4;4;4 831.5953_232.3 85664856.5 37561010.3 42437087.9 74519977.3 47181938 21480487.7 13332693.5 39327948.2 5328431 68344616.1 56797838 77556377.1 48371983.6 35365668.1 70668371.1 68363411.6 59432738.3 38686760.2 84307327 48903275.8 18227114.4 46591238.5 56160840.8 32744466.3 66372075.8 19197643.1 52061223.9 42124214 17586396.6 33389497.6 49067517.5 28322145.8 26734482.3 23059593.1 16968412.3 19569640.8 57501764.9 76806978.7 55242938.2 95110943 42684552.1 23614017.7 53092227.4 87011814.9 18473410.9 38322671.6 64009350 15890895.2 88786043.7 82957794.1 31839571.2 69138329.1 75338976.4 41233448.8 44535235.9 24555598.5 30945068.1 38054053.8 16736173.2 6107747.2 12061654.1 41591355.5 32836387.4 27890744.5 32734719.8 42723713.1 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4607842.3 330365.8 0 1531383.4 4492935.2 4801385.9 8253630.2 4105935.9 3940573.8 4752903.3 7322381.7 2844348.8 6747061 4445946.2 4639094.9 390046.1 4332574.7 3336505.5 890075.4 3680908.8 4500343.3 5237717.7 3644248.9 247854.6 6123608.9 3022432.8 8208258.1 4196781.1 1916824.4 1942684 2344337 5513262.7 2606480 0 4555825.1 2387293 10662856.4 2414743.7 5164242.3 2397791.1 7291321.7 4079042 4610932.3 4828352.3 5652577.8 6171872.3 888.5644_261.2 - - - - - 888.5644 261.2 4 888.5776_268.2 1736636.6 0 1371516.3 0 0 0 0 1246881.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1845199.1 0 777649 0 0 0 0 0 0 0 0 6117244.6 0 737130.5 0 0 802220.4 0 1102284.8 0 0 0 0 0 0 1056556.5 0 0 2808686.9 161052.4 0 0 0 0 0 0 0 0 31700.1 0 69816.1 0 0 0 567093.1 0 0 0 2747379.6 5401373.5 3919293.5 0 0 0 254993.1 0 3609086.7 0 0 0 0 0 2777274.4 485445.8 0 0 0 45865 0 0 0 0 2491827 6341064 0 0 206247.7 2690731.1 941264.3 859112.1 769290.3 0 0 0 0 0 0 0 0 0 0 5064867 0 0 0 0 0 0 736050.2 0 0 0 0 0 675872.5 1133377.6 2463918.2 0 0 0 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95261 0 0 153911.9 258460.7 0 324698.8 1735108.8 0 846516.2 0 0 0 373811.5 432693.9 0 0 91414.4 0 0 0 0 0 1624347.8 233758.5 0 0 202761.7 0 0 0 0 0 0 0 0 0 264002 0 0 831066.8 610054.2 0 0 423146.8 430646.2 0 0 0 1320339.2 281386.2 41168.2 0 1772341 0 0 305434.2 1315909.4 0 0 0 0 289641.9 697213.2 246421.3 631282 0 0 0 0 0 0 0 0 0 0 0 0 0 172637.7 1753087.7 0 0 0 0 0 0 767820.6 586523.8 0 0 0 0 0 0 581341.2 953328 0 0 0 0 0 774202 0 716759.1 0 404159.6 0 0 0 447171.5 110831.8 272898.4 228469.2 277958.4 409042.1 0 0 0 0 376177.4 231691.8 238292.4 0 781111.6 506940.2 0 591133 1082046.9 1236511.2 0 1133842.8 2835830.5 0 0 0 306556.7 257013 0 492313.2 0 0 0 0 105182.7 0 738108.1 987980.8 78652.1 0 0 0 0 0 1059708.5 218500.5 0 222143.9 0 232621.8 1005508.3 889.5736_269.8 - - - - - 889.5736 269.8 4 890.5915_286.5 0 271072.7 563206.3 511067.2 562103.1 447588.4 347809.7 159770 447209.3 1090547.8 0 737443.3 601558.7 734039.1 934077 1007674.3 835568.7 521406.1 0 0 840221.8 1408626.6 842350.9 568332 209407.1 469781.6 749982 0 666440.7 0 238657.8 479583.4 0 514413.1 621494.7 0 0 436537.5 413857.7 962891 436497 95428.6 369290.1 496260 638315.6 563310.4 521077.4 736419.1 655004.2 0 0 607587.4 0 0 0 765429.6 0 0 212979.5 580459.6 323790.6 0 0 0 396814 706827.3 0 286200 786957.8 137142.7 0 0 257326 621244 518686.7 287032.2 936878.2 479840.7 614819.8 539712.7 382612 386272 510122.5 592725.4 0 307748.5 885296.5 371281.5 521112.6 979722.6 815297.4 494905.6 564708.7 593813.4 1436102.9 817886.9 371953.1 705335 401905.5 924903.1 1064649.7 717867.1 907050.3 959990.2 0 260877.5 150664.7 357233.3 605790.4 657513.4 854960.8 0 509471 219789.3 0 0 0 0 455344.6 675189 274487.5 0 522140.3 568288.4 559354.3 0 1072322 165199.9 0 0 739694.4 0 369931.4 888075.5 0 0 621075.1 295494.3 384770.4 776688.6 747204.1 144074.9 243149.9 410620.8 394716.6 669163.1 596210.6 687746.8 673986.5 378397.6 1109024.9 704012.6 644195.3 0 244473.4 299131.2 597912.8 746467.8 356981.1 202592 0 690663.9 0 0 0 204369.5 714238.4 0 0 390971.7 669024.8 708225 491052.5 532738 420585.2 0 0 0 673084.3 725624.7 0 0 0 0 0 558408.7 1415694.1 0 0 328625.7 545431.6 440123.1 0 623592.4 0 359290.3 909656.8 417892.2 561399.3 0 469698.1 587245.2 0 0 0 255327.2 612263.5 627288.6 238379.8 0 0 0 0 0 707281.5 249279.1 1040194.3 1283451 0 0 0 344413.5 485677.9 624196.1 259566.4 0 0 0 733992.7 332543.6 0 0 0 0 818853 0 0 735523.2 0 0 0 710568.5 0 0 523060 373569.8 547420.2 890.5915_286.5 - - - - - 890.5915 286.5 4 891.5315_253.6 0 0 0 0 0 0 0 0 0 0 525439.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637054.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1368296.5 0 0 0 0 0 0 0 0 0 825312.1 0 0 0 0 0 0 0 0 0 0 0 0 0 98270.8 36369.5 1128117.8 0 0 199648.9 0 0 0 0 0 0 363552.5 0 0 0 0 0 0 0 0 677982.2 0 227101.6 1113783.1 0 488868 126084 175082.6 544664.9 303433.6 0 617393.2 302253.2 107214.1 0 467486.4 649245.6 0 314785.7 12944.4 756713.1 0 2955378.2 6137.3 581425.3 437755.8 356341.3 43228.3 674862.9 618982.6 344200.7 701557.4 889483.7 131442.5 321692.9 95104.9 0 435403.1 509621 714278.4 1093468.6 1865232 1415696.1 807068.3 406701 128903 0 0 218193.7 997808.6 260930.9 188185.1 314713.5 245256.9 0 0 499420.6 2111607.3 354720.4 169893.5 0 0 1022992.1 389244.5 0 627705.1 1131902.8 547138 0 1513608.7 242519.8 669185.1 0 0 835106.6 1781584.1 584063.4 0 32141.5 1376849.8 43279.9 0 0 414101.5 0 260713.3 0 375474.7 0 0 0 219351.8 0 891.5315_253.6 C05306;C15969;C16275 Chlorophyll a;Zeaxanthin diglucoside;Zeaxanthin-beta-D-diglucoside;(2S2S)-Oscillol 22-di(alpha-L-fucoside) M-H;M-H;M-H Multiple InChIKey=ATNHDLDRLWWWCB-NOEFFRSSSA-M;NA;NA 891.5315 253.6 3;3;3 891.5956_295 0 0 0 0 13933.8 3416.3 160287.6 697875.6 26406.5 176724.1 0 255626.9 320853.5 314747 512382.7 878505.7 550023.3 503614.7 0 147110.4 328221.2 774833.6 319229.2 0 476620.7 377244.2 353367.5 0 0 0 527948.3 263146.4 0 0 2262317.6 0 0 0 284249.8 203942.1 200144.2 175626.8 146318.5 332197.7 348398.5 347991 354964.8 168703.9 532037 0 163880.1 574861.3 0 0 0 0 0 0 0 178115.7 0 0 0 0 225639.1 0 0 0 0 1827678.5 1415887.7 0 0 168438.8 521569.6 0 0 162384.8 128740.2 122078.8 320771.6 0 251640.3 100757 225939.2 157986.1 401365.5 315215.4 257319.4 225961.5 195240.9 287926.6 383434.9 198217.3 782302.1 142678.5 0 113268.7 366858.1 420588.3 468310.9 294930.8 703488.3 217243 0 0 0 255677.3 644584.7 196213.8 260234.6 0 0 1093617.3 0 0 0 0 0 169411.6 0 0 0 0 0 0 326363 0 397134.8 0 0 0 0 405543.1 0 0 0 234219.8 0 0 317956.6 0 0 263066.8 0 0 0 0 0 0 0 373168.6 0 0 0 466397.5 0 0 0 0 443496.5 0 0 0 0 0 112461.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270105.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508664.5 0 0 0 0 0 0 0 0 0 0 0 0 891.5956_295 - - - - - 891.5956 295 4 892.5335_218.7 0 0 0 0 0 0 52612.1 0 0 498807.9 345432.9 293348.3 1101932.9 1373096.7 1754095.2 555058.1 1100296.1 311606.4 621338.9 0 116453 34388.6 116301.5 447773.7 66348.9 272229.6 322995.2 454170.9 0 465919.6 428891.6 594307.2 1274564.9 21309.2 0 1134366.5 1384068.4 392169.5 307985.6 32715.5 49185.5 446595.1 1054274.7 0 0 207212.7 142830.2 754048.8 0 547663.6 421602.8 60526.9 0 0 0 0 47408.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786238.7 0 0 0 0 0 0 0 178735.9 663921.4 0 0 416707.3 0 763918.9 749045.4 369969.5 504070.1 640309.6 680827.3 446525.9 0 549549.1 247215.5 840202.5 0 0 0 0 0 274270.5 527338.2 0 865101 0 0 0 0 0 0 459605.8 0 0 0 0 0 0 1606126.1 0 383801.4 0 274386.8 0 0 0 232638 0 0 153148.4 0 0 340665.3 315655.1 386887.3 0 0 372793.9 0 0 0 455363.6 0 0 0 0 322665.5 195403.5 148117.8 207656.4 232246.7 187499 402228.6 0 0 2277766.8 0 1220053.3 0 0 0 0 489280.4 0 198166.8 0 312474.5 0 697745 0 720178.7 360131.1 402846.5 336915.8 0 706508.8 0 0 446898.4 282003.2 0 0 106112.6 0 817129.9 0 467633.8 0 1475418.9 613238.1 439809.6 0 0 0 0 0 392944.3 0 0 0 0 0 0 0 0 0 0 0 0 201547.7 0 137670.3 0 0 0 0 0 0 0 0 0 0 717717.5 0 0 1157604.5 419191.2 0 385904.5 663938.2 0 0 0 0 0 0 0 0 0 892.5335_218.7 - - - - - 892.5335 218.7 4 892.6065_286.5 0 4460443.6 697149.6 2448322 1625629 1452973.4 0 504571.1 410374.2 458473 2028046.6 870503.5 1103024.2 692189.9 577908.7 453014.4 883739.5 508581.7 638848 1551155.8 877214.9 558045.1 1128475 718151.9 1161775.8 1511716 683214.9 738126.9 0 2152130.4 1456526.2 2935844.8 946977.7 2490922.6 3121745.8 1029651.3 670051 741339.5 493233.7 1730740.2 2967943.2 588346.3 0 2307965.5 6425084.4 1633124.5 2500868.7 1891774.9 2620933.3 456446.1 701945.7 2355816.4 334755.3 609625.8 322268.1 571197.3 98860.1 1174384.6 1118963.5 1900071.9 1796203.5 1620521.1 773456.2 458278.8 723653.3 1859530.5 381550.9 592768.2 3698725.9 1540756.7 931619.7 3359869.4 1498669.7 2059184.7 791175.8 1804594.7 5472468.3 3004285.8 1113006.5 858122.1 4224116.2 3189525.6 1280350.6 2204749.7 1923460.9 1533773.6 1869817.7 3745841.2 675767.7 982711.1 574276.6 890684.7 651572.9 587759.9 1060957.5 660078.7 584448.4 721266.4 343884.6 477288.1 761016.1 0 0 0 742576.8 2534797.2 1709235.6 1498743.9 2544988.6 2653163.5 534945.9 1530240.5 1393975.9 1305148.9 1910889.3 3279441.4 399328 400376.5 1340201.1 1210344.7 2360076.8 2876696.4 3446784.3 1477313 2198834.6 2616173.5 1029553.6 3306256.7 1420091 1656697.4 0 622264.2 0 340909 1943594.9 116438 296013.9 2753242.1 90267.5 1414577.3 442878.6 628402 466570.8 2194594.2 2521610.9 2549305.4 1966644.8 1728121.5 1240213.9 5543847.4 1782149 2301809.8 1459199.3 1516083.5 3300759.3 1244548.9 1249586.2 881815.3 1582372.4 904173.4 1108379.5 3573745.5 1002129.4 120750.1 556471.1 1485502.5 1059786.3 838085.1 1023685.5 1617264 54261.2 0 1218856.5 702140.2 710536.3 656487.2 2014559.6 669590.5 834923.3 1544087.3 598972.5 2187622.2 875500.2 1104447.4 987740 1231867.2 1349466.8 1016457.9 2976584.3 926853.2 357717.9 1015315.6 1594237.8 943218.6 1285554.5 3771700.9 1760398.8 1272412.4 3269684.5 2418063.2 2546602 492003.3 1464341.4 2737532 2670989.9 3376051.7 294720.4 1031382.1 1337761.4 2846266.1 973918 104398 530647.4 1032200.7 804845.3 2540949.2 1331668.5 2511275.3 2165534.3 642874.4 1020285.3 1163994.6 1329076 2043801.2 1066672.6 1867996.5 1334529.4 1290668.4 1007120.4 453392 2498516.7 294978.3 2058761.1 41863.3 3443021.2 3096865.6 0 0 1622771.1 2723420.2 18435 1058847.3 869198.1 379961.9 156191.2 988218.7 1142699.3 892.6065_286.5 - - - - - 892.6065 286.5 4 893.3846_78 0 290366.3 1553681.9 1124527.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98525.5 0 0 0 0 1216142 1221021.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1316924.7 1269593.6 342485.7 95450.2 1061961.9 1188699.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341236.1 1434102.1 0 0 0 0 0 0 1009394.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188410.4 1162499.4 136744.1 189566.4 1139856.5 1174574.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186824.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1748155.4 1515642.9 257153.9 179576.7 1217711.8 1117107.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1159564.3 1089202.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881968.2 1078426.4 125463 370513.2 1151031 1126318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386015 1130586.5 1136342.8 0 0 0 0 226763.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2274663.4 1163951 547244.6 0 893.3846_78 C08881;C08882 k-Strophanthoside;Strophanthidin 3-diglucosylcymarose;Thevetin A;Cannogenin 3-O-gentiobiosylthevetoside M+Na-2H;M+Na-2H Multiple NA;NA 893.3846 78 4;4 893.6089_291.6 0 1308103.3 267035.1 722810.1 513376.2 439288.9 0 246448.9 453583.6 337517.8 1399049.5 264180.1 350851.3 264692.4 291215.3 168505.9 286422.6 214892.5 228593.4 770175.2 211721.9 244666.8 281997.3 0 952811.9 715676 280085.2 295570.9 990720 0 810325.2 1209046.8 625086.5 737537 1029541 615258.9 222224.2 518209.5 421216.3 592229.5 723415.8 171987.5 351666.4 469404.1 1756744.2 577915.4 768343.6 524204 624068.8 213240.6 183568.6 738464.1 76339 141739.1 404549.5 150747.2 565622.5 258452.3 514826.7 478458.4 795676.6 391898.8 316344.2 374588 845890.7 1341858.4 118434.1 236071.4 584691.8 769206.4 913433.5 1002223.8 368222.4 654396.3 306819.5 941940.4 846870.8 1284703 458568 312489.3 1124957.5 851302.1 396018.3 1332590.9 878114.6 330032.3 800952 1101450.1 247038.1 333468.5 227530.6 674289.9 268139.1 256519.3 372349.3 251096.5 161798.1 174282.3 161875.5 137532.6 207973.9 307681.2 266549 235202.2 481815.1 564453.8 681244.8 549660.8 658810.5 948288 0 398230 595223.1 401611.7 892973 563833.7 289966.1 332989.1 429827.8 442720.6 384497.4 1045525 2008874 401481.9 666454.2 586864.2 367353.6 778442.5 681190.5 395047.5 252452.5 429976.3 448980.4 378158.1 456787.3 318207.4 327260.1 227030.2 61836.4 591234.5 428199.1 193011.1 245813.4 489307.8 607067.5 544060.6 503816.7 1188772.3 270670.8 616473.8 572008.8 179785.9 789219.9 611627.6 248372.6 465621.9 1292422.3 603166.1 473924 257239.5 0 613384.8 191831.2 275467.2 390146.1 260428.8 356990 526838.3 0 471989.5 0 223184.9 502496 272123.7 297766.4 243717.4 765585 445602.1 481292.7 633375.6 392456.2 547912.4 810274.8 717127.6 205999.1 461742.2 594869.5 1168446 289955.3 813544.2 202021.2 1433674.7 408842.3 0 810063.4 518358 998119.1 766199 1407713.6 0 340511.1 381024.8 290894.7 799094.5 1461745.3 768408.3 439595.5 267862.2 250794.5 1018083.4 924555.6 520434.5 844279.7 123879.1 0 492780 756205.2 726513.5 531364.1 0 0 382014.4 237394.5 507561.6 838400.5 924289.2 681220.3 161434.4 0 975744.2 595015.6 850619 377074.7 562116.4 675755.8 482436.8 291467.7 0 617459.5 490911.5 105446.5 0 0 98829.8 0 0 6175.2 893.6089_291.6 - - - - - 893.6089 291.6 4 894.3887_78.7 0 486266.7 787836.7 690292.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755165.4 1466741.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161282 0 651645.9 1870450.7 396753.5 443526.4 818168 855261.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792657.4 842940.6 0 0 0 0 0 1533574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 813692.2 818323.1 81452.9 299762.5 911986.8 850454.6 0 0 0 2764438.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046409.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785424.4 801058.6 320221.1 154044.6 733559.4 437324.3 0 0 0 0 0 0 0 0 2144042.9 0 865082.3 0 0 0 0 0 0 0 0 0 0 865972.7 1128929.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537566.5 868426.8 1772724.5 0 359160.6 543232.8 583849.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518280.9 449980.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2088086.2 1313342.2 886463.8 0 894.3887_78.7 - - - - - 894.3887 78.7 4 894.5481_292 0 3439484.2 2293341.5 1122050.1 3101002.7 2040820.6 3484537.2 915285.6 2153245.8 962523.3 740909.6 492955.9 1024642.6 304969.1 1458847.5 752088.3 1583093.1 984383.4 736132.5 554874.9 615092.9 701818.3 810906.7 1125234 511119.6 571039.5 874403.5 447911.5 562991.1 319710.8 403727.8 460816.1 905868.1 263814.7 375475.3 378431 787802.2 1007495 502127.2 607330.8 572319.8 854499.9 1622995.2 501008.3 445094.4 869132.5 473179.8 633549 368608.5 1072121.7 1000969.9 179379.3 890404.8 1040141 1321336 2759056.3 1363378.2 2919647.8 644359.3 1951551.8 807282.6 1545588 859720.8 2609894.8 360306 2436921.7 1887757 1450854.7 993778.8 2155011.4 369273 879234.5 1719623 324170.2 140281.2 1050317.9 289705.5 90716.5 454404 91940.8 1030156.1 229411.1 263698.8 995311.1 1869684.1 143148.7 545914.4 429991.3 389075.6 1008720.2 222800.1 603889.3 1863559.2 1312071.6 1271540.7 637792.3 291622.1 379092.3 526804.3 1257736.8 0 1352492.7 2058702.8 78479 1447447.4 1838774.4 1288920.1 1080821.9 1616471.5 2814018.7 602873.3 1268027.1 1629474.6 1033022.6 874085.5 447928.5 930482.5 1102645 1655416.2 1708086.5 865087.9 903775.3 1576328.6 698212.6 1381564.1 0 149232.9 1144286.6 0 989653.5 1790483.4 648524.8 523728.3 844790.5 595992.4 197933.5 762925.1 0 0 1947733.1 659769.2 1028454.8 1466055.4 1635914.1 1756022.9 2035045.7 34980.6 191273.9 0 874061.8 237045.5 274060 947908.1 459381.4 208670.2 3571217.8 1284040.1 2447484.5 984206.5 2725090.3 1305753.6 486115.3 811260.3 1592026.9 966760.9 589429.8 1677001.8 712482.8 970376.8 701618.6 963607.2 1276142 299984 419503.9 293827.4 396674.3 559591.9 455321.4 1766427.2 768992.5 1056521.1 948025.4 993792.3 1337387.7 485778.2 1773588.5 354784.9 672279.7 766800.8 550743.8 2776000.3 565275.7 895170.6 1227267.8 259717.9 308322.2 409295.1 952031.9 418036.1 0 2100711 1125624.6 1882261.9 1719149.4 2103937.8 1370278.4 257038.7 247426.1 1272612.6 332931.6 1428162.4 2261330 1390102.9 411603.2 720216.4 417654.1 792142.1 1158782.7 1339239.3 814471.7 915923.9 993384 386606.4 855440.4 1337566.1 693316 291811.7 81494.4 492949.9 1150522.7 2014009.9 446257.3 595044.5 708978.9 882314.2 1599307.4 117635.8 2137342.2 1188111.2 1393583.2 291975.9 928162.6 528444.5 561374.3 1364748.2 445831.6 267329.9 894.5481_292 - - - - - 894.5481 292 4 894.5875_234.4 834271.2 938694.9 1386282.9 1321790.9 429666.8 367926 224644.9 273519.1 318317.7 0 169237.7 0 209250.4 337711.1 155191.9 261644.7 150057.7 698237.9 245986 295901.5 495839.7 281601.5 12685.9 430972.1 214205.5 438711.9 412157.8 177764.6 82864.2 321659.7 329986.8 370083.7 237145.5 326762.9 167096.9 463695.4 201200.1 0 0 6438.1 0 0 0 0 0 0 0 0 147482.4 187803.7 214638.7 236636.4 236783.4 307634.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453106 462709.2 310381.4 0 0 0 0 127656.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295690.3 295288.8 28769.4 0 193977.3 87788.1 0 0 0 0 0 0 0 0 0 0 0 376474 0 751954.7 1099015.7 0 0 0 622174 94697.7 672599.8 0 0 0 479538.2 499930.4 0 0 476459.1 0 0 0 438175.2 0 0 0 0 0 0 0 0 0 0 154074 281940.6 726367.9 822688.4 961270.7 495359.7 194684.9 210460.2 0 0 0 0 0 0 0 0 143149 0 69363.1 0 0 0 0 0 0 0 0 300332.4 327928.3 70452.3 91764.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129237.4 0 238086.3 0 230737.6 296507.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205078 0 0 796682.9 316281.3 0 0 0 0 0 0 192131.8 0 0 0 0 574316.8 0 0 0 0 241556.2 0 188038.2 894.5875_234.4 - - - - - 894.5875 234.4 4 894.6221_295.1 0 174375.4 0 662731.3 527971.9 379378.5 69975.6 0 0 0 0 0 221817.8 228156 233648.1 0 295758.5 0 324555 611294.8 1118899.4 252663.3 37874 480365.8 138904.4 483382.1 734369.6 483726.6 345309 0 0 202290.1 512856.5 452401.2 4746.6 401773.1 298142.9 551106 7922.6 181852.8 0 62108.3 27261.2 124981.4 234573 162596.5 100652.9 0 387848.3 308263.5 311973.7 407841.7 735856.1 627820 383073.5 331334 0 385608.5 0 0 0 48742.4 741940.2 0 0 338402.4 625711.5 567354.4 246629.8 383998.8 130782.1 68939.7 396353.4 254026.3 91089 139698.1 96152.4 156469 183571 532140.9 0 84721.6 87731.2 69640.2 88498.8 110397.2 28973.4 258745.2 304505.3 178236.9 159584.1 507305.5 544714.1 0 0 81095.7 199357.3 275317.8 319712.6 235607.6 184539.3 371084 110486.2 136231.3 0 426237 216566.1 182485.5 149890.5 273499.8 108365.6 89640.5 142621.9 94979.1 108136.4 188885.3 187122.9 0 76691.8 237743.3 238041.4 674737.1 660964.8 757883.8 319047.6 400347.6 89948.2 0 314915.3 153304.5 756848.7 41655.9 88743.5 74296 284008.3 287202.2 127498.1 567803.4 123360.8 237260.2 220998.3 139611.9 98791.6 209351 148088.8 443464.4 286780.6 468783.1 293453.6 219890.9 271078.2 192188.1 153508.1 227849.6 1628833.2 409726.9 0 0 151445.4 150301.1 248720.5 139661.9 138612 169769 0 769353.5 0 0 584203.8 349947.9 144281.9 0 135537.5 0 0 0 154128.9 186360.1 484114.3 0 167199.3 177519.9 142008.7 0 0 0 0 0 183990.3 0 152504.5 0 137135.1 265361.1 615690.5 179256.3 0 265919.9 0 94255.8 452606.9 0 113974.1 257340.8 255875.9 455668.3 0 98782.6 135399.2 226850 226221.4 0 0 0 322151.4 0 602723.1 145452 136825.5 166682.2 338764.1 0 212968.2 146257.1 0 0 1598349.8 0 89650.2 204652.5 150596.5 154185 739329.9 304283.5 267169.5 343841.3 169069.2 0 0 0 177808.3 122236.5 0 0 464278.7 0 105112.9 894.6221_295.1 - - - - - 894.6221 295.1 4 895.5385_193.9 0 112353.6 82177.1 67846.4 62428.5 58801.5 22500.2 0 56271 0 0 0 100394.5 0 0 0 164671.9 277009.6 0 164221.9 71404.9 0 0 128331.8 139479 106494.8 0 90016.7 0 0 293232.1 292583.2 0 320093.4 540260.2 0 174292.9 249226 0 135636.4 306987.9 0 259466.5 320928.6 316437.6 0 343698.3 359998.1 221282.3 117264.6 149761.9 267857.2 51481.3 44474.5 0 100842.5 87054 57688.3 147750.1 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360764.2 0 306064.4 272068.3 457930.7 333581.7 277328.8 284734.6 399468.6 252736.6 325207.8 185772.4 436498.3 275800.6 393941.5 429493.5 305188.4 381388 665949.4 351535.5 546616.6 330483.3 681744.1 337708.5 319664.6 239942.9 0 173794 152960.4 478283.7 0 94494.8 437415.5 507929.2 471455.3 0 361467.2 171696.1 573123.4 349968.7 441065.2 361599.7 144943.1 348402.5 331958 320230.1 323428.6 269541.5 0 0 428826.8 0 0 334318 260277.1 153187.3 343785.2 401511.7 425377.9 206848.3 0 358546.6 543113.6 661887.5 289707.8 881519.4 450671.1 365992.1 305484.8 260664.6 327444.3 289609.3 0 229525 350671.4 143406.1 193500.3 161969 0 315734.1 0 234526.6 387860.6 330118.6 292928.2 292179.7 348173.1 347901.7 516141.1 347949.2 558157.8 447114.5 542744.2 385112.9 118430.1 349039.6 541289.9 291253.6 254375.2 563276.2 0 125138.3 522656.3 0 0 621964.7 320144.1 294747.7 0 184655.1 233442.7 632881.3 193645.3 222851.3 586275.5 436798.2 380156.9 342804.3 0 578013.9 575110.4 312645.9 0 0 184835.7 0 253803.4 260176.6 0 0 0 439892.2 324823.3 567877.7 204943.2 466684.5 441369.8 250798.7 283803.1 305724.5 226104 305483.2 441288.7 215453.6 116415.4 477165.6 0 0 428516.9 143940.1 645566.4 357562.1 273932.1 274209.4 487032.1 547993.1 245234.7 430825.4 491078.4 0 453446.2 433622.5 359091 0 769156.1 365618.2 341085.6 0 529927.6 120147.1 231634.1 146437.1 0 897.5736_201.6 - - - - - 897.5736 201.6 4 897.6206_59.5 0 470423.4 344172.8 405522.5 0 0 216737.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447894.2 408962 0 0 274287.4 388997.3 207554.9 0 0 0 0 0 0 0 0 0 0 723569.3 0 0 0 0 0 0 0 0 0 0 0 388632.7 630314.9 0 196984.8 0 0 0 0 0 0 0 555965.8 0 350915.1 0 259326.3 0 0 0 0 197495.4 0 0 0 369328.2 0 0 472440.8 0 0 0 329975.2 0 0 0 164235 0 292427.8 0 0 553682.4 0 0 0 0 337432.8 0 311947.2 286041.8 771355.2 736980.9 209890 141299.5 0 192278.8 286541.6 0 0 0 0 0 307847 0 0 0 0 0 845806.4 223817.2 0 402208.7 0 0 214784.2 0 0 0 0 179692.4 0 0 0 0 333248.6 0 252029.4 0 0 329327.2 0 0 0 0 0 0 0 423769.5 481630 630667.4 0 0 0 5809702.8 0 115195.4 0 0 0 0 0 0 0 0 0 0 0 0 0 29045.1 178232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543945.8 0 0 0 0 12981.7 0 531787.6 0 180626.3 0 0 0 252706.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220567.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623751.2 0 897.6206_59.5 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate 2M-H;2M-H Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 897.6206 59.5 2;2 898.2488_36.6 0 2611464.2 3181920.9 3326137.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4549615.8 5238011.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1915081.5 1973054.2 4731161.9 4371823.4 7587666.3 7075492.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5605205.5 5817400.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885414.6 0 3266930.1 3024697.9 4545851.2 5801505.2 4600921.7 4565243.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6288480.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2032376 3597587.3 5918962.5 2167085.8 2370028.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2717948.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4150391 7847763.1 4664108 4147801.9 4142466.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6440208.9 6808620.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278790.8 1960239.4 2190225.3 0 898.2488_36.6 C16293 Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside M-H2O-H Unique NA 898.2488 36.6 4 898.4621_36.5 0 0 0 0 0 0 943534.4 0 0 0 217232.2 0 0 0 276101.4 608954.6 0 0 0 0 0 0 407948.4 0 0 0 0 407095 0 0 0 0 0 2430019.4 0 0 0 0 0 0 260271.9 0 0 309909 403491.4 691646.5 0 0 0 0 0 0 0 0 0 0 371980.1 0 2064559.1 388658.5 0 384879.7 158000.9 1189509.3 159900.1 721908.9 0 315222.9 1727237.6 0 386571.1 2663181.6 0 0 0 0 0 1378585.6 0 0 813028.9 411489.7 249189.2 148063.8 190076.7 151049.9 834081.5 404026.3 0 734696 355508.2 0 0 110308.8 0 127422.6 0 0 0 0 0 0 0 2618158.4 0 440092 0 0 1585980.3 0 330169.9 1931546.1 1086081.7 445021.2 290296 0 0 158039.3 0 675794.5 252474.1 290399.9 0 0 0 0 1830274 286025.9 234894.4 377720.9 296444.8 0 0 447374.6 0 1806979.3 271130.1 0 0 444464.1 0 0 273953.9 385920.9 0 139030.6 0 0 0 0 0 0 16506.3 0 1149176.4 0 0 0 0 0 0 0 321253.5 0 0 0 0 0 0 220743.5 1298635.6 2508132.9 870761.9 0 0 0 718451.4 262547.9 0 513191.5 0 0 0 0 0 0 373545.8 0 24859.8 0 0 385068.3 0 0 0 0 0 0 0 0 0 0 283025.4 411270 0 286398.7 0 0 1957167.4 0 0 0 0 314053.9 0 1344108.7 0 0 0 0 0 0 0 0 191976.5 0 454391.3 0 553460.7 0 0 0 0 0 0 338731.3 0 1463057.5 0 0 272623.9 0 0 0 0 0 0 898.4621_36.5 - - - - - 898.4621 36.5 4 898.549_292 0 212840.8 149248 292002.4 149369.4 98171.2 152974.5 138598 137704.4 0 5569118.8 175123.7 254567.6 136347.6 148188 203191.6 276060.3 237669.1 182788.5 0 268543.8 190484.9 190016 502299.5 269696.7 221630.8 309282.6 239964.5 128281.4 6942165.8 390649.8 0 177903.4 186815.8 261325 633742 528538.5 0 139517.6 163027.2 150691.1 181234 139511.1 222155.8 171033.7 140799.1 172241.8 158598.2 133526.9 180400 179113.8 0 0 141179 442143.2 225215.2 248170 0 484544.2 662085.5 482867.6 1050170.4 169135.6 547560.2 229897.2 221154.2 123469.3 177189 227514.2 367616.3 2425396 387274.3 52016.4 484697.7 789041.6 648838.6 445859.9 307149 225967.1 680211.2 2396624.2 256461.7 602030.3 0 1010881.8 67374.5 116573.6 617307.1 0 0 0 1570871.9 608955.5 369826.5 0 298667.9 425535.7 510227.8 0 497878.5 0 434393.5 176377.8 0 0 0 0 0 0 0 11442.8 0 0 228508.9 2270017.3 0 2026595 2136766.1 119031.6 749571.1 0 4058461.7 0 378428.4 34586.1 0 0 261171.3 2544461.1 732449.1 930951.9 762885.4 0 0 930539.2 1191914.7 0 1638079.9 389501.1 44896.8 303742.1 409184.8 0 158632.5 0 0 0 4698.3 0 530987.2 201601.6 0 0 1962589 528488.5 0 603882.1 0 733811.3 387414.3 0 46347.6 541239.7 295668.7 4647753.3 784292.5 0 518655.1 1434265 352618.2 330771.9 388993.7 368855.5 390691.9 0 1658656.9 2403594.2 0 200261.4 40468.2 517799.8 0 0 0 34150.4 81733 317173.8 57360 299621.3 0 105060.5 8929.2 127697.3 128997.8 164210 254148.5 0 0 0 314731.5 440030.9 195444.9 355318.2 0 269405.4 107208 246174.8 109347.4 606575.4 1510283.7 112653.9 46675.1 172649.9 114627.7 235638.3 170318.8 0 312274 277044.8 329872 215183.4 47062.5 219536.4 75874.3 76946.1 100437.5 2778618.2 68748.6 0 22579.6 31368 146788.2 217042.8 511941.3 2803952 503738.8 1584251.1 194302.5 2403257.8 797623.8 481354.2 97699 69009.5 485196.5 402235.9 349546.2 170642.9 898.549_292 - - - - - 898.549 292 4 898.5796_293.6 988616.6 210340.9 364409 390608 418925.7 143854.5 272281.9 459092.9 459168 539682.2 2855718.8 195121.6 411441.9 195326.4 315205.6 201414.3 298487.4 232872.6 2294691.5 392632.2 460316.1 240371.7 306176.7 1866509.3 425943.2 224311.1 517288 861214.1 246295.4 3561618.9 488112 259116 2266550.2 701394.7 547428.8 2890511.9 2221318.4 241609.3 270577.9 497797.9 172771.5 516195.7 563161.8 252012.8 181984.7 224385.3 271293.2 152636.4 233494.3 332190.9 520416.2 258919.4 870312.7 277213.3 128226.4 1403.1 1921458.6 637800.1 153596.4 0 108687 2278139.5 0 465110 469734.9 901881.5 122743.1 34864.6 213153.4 100063.8 2728210 47188.6 0 682879.5 1699378.9 109703.6 0 684256.6 863344.5 1110918.1 2387535.5 270495.9 1367531 346825.2 0 230963.1 1249891.7 363164.7 1277877.6 297830.4 130662.1 1182949.1 795726.2 814046.8 1278832.6 148848.2 439608.4 466899.6 415652.2 304141.7 271169.9 39287.5 526455.5 0 1357850.9 1035117 330581.2 1127114.3 1325035.8 1097689.3 955140.8 664079.3 867851.7 823582.3 1880811.1 0 1336125.3 1640436.7 1022008.4 4262.3 0 698715.6 439394.7 652655.2 125462.6 63777.6 464317.2 585970 191388.9 427078.7 0 875853.9 1047622.5 373298 413848.2 1324040.6 1345697.9 597997.3 829314.5 1057757.1 153623 0 125303.4 0 526355.4 0 55622.5 31177.5 596971.8 2252955.1 777311.1 961933.9 594743.6 684969.1 1537554.8 302436.4 1113882.1 322521.4 898820.2 937299.2 226962 23305.3 883610.4 1121412.5 2141038.5 410607.8 122867 334730.1 293696.3 121367 740754 421263 517911.3 1236845.5 558432.9 185321.3 1363805.4 71989.4 972872.5 23546.8 238865.9 907484.4 362414.7 340926.1 308121 209142.7 256827.4 546252.4 223180.7 396719.8 566762 820857.1 523875.5 817786.9 65126.2 402590.4 448655.3 165060 337142.9 311960.2 406547.1 924545.3 273328.8 404039.9 263721.5 347831.3 1145424.9 534251.7 172180.9 448712.7 322098.4 683033 806324.4 324491.3 1712568.3 1275484.6 346090.7 158119.5 994024 354053.4 257351.3 168193.4 595977 179245.2 300631.7 443775.9 596565.1 661053.9 652258.1 546190.7 293319.3 708322.8 744454.1 792092.6 1864337.2 796445.6 1364432.2 586171.7 1532846.7 351898.4 387096.6 228594.7 786617.7 243713.6 396301.7 943631.3 254558.2 898.5796_293.6 - - - - - 898.5796 293.6 4 898.6352_251.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12085.1 183921.7 0 260480.6 388497.9 336312.9 53019.2 315617 0 43914.4 0 0 153896.5 654854.1 707899.3 300662.3 507084.5 374032 271549.4 442499.4 380656.4 176662.6 317938.7 290070.7 354442 375451.8 541969.5 806862.1 945348.6 1148522.9 796921.2 774854.6 954485.4 778100 571949.8 432631.1 376840.5 268111.9 308816.1 856497 435792.6 527486 521209.7 812990.4 418249.4 682058.4 281244.6 365318.3 257611.5 257467 301815.5 214045.4 321176.9 800916.5 1118925.2 258094.3 150891.2 215896.9 319962.1 534786.6 354393.7 307427.5 138656.1 167030.8 308699.2 80399.7 112362.6 0 926654.5 161063.9 116570 0 0 0 0 0 152189.4 63775.3 0 213038.2 370497.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276536.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218021.7 0 0 0 195849.9 0 0 0 0 0 0 0 502999 0 0 0 0 0 0 0 0 185816.9 0 0 0 0 0 0 0 632227.1 0 0 0 0 0 0 0 0 0 0 315497.3 0 0 0 253307 0 0 0 0 0 0 0 0 307206.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195263.1 193704.7 0 1112714.3 0 0 0 984283.9 864583.9 0 0 0 0 0 388799.4 216964 0 0 226898.2 0 0 205399.1 210304.9 252414.3 394467.4 898.6352_251.9 - - - - - 898.6352 251.9 4 899.5289_221.1 469941.9 569335 0 755430.3 0 0 0 0 127693.1 0 633108 47100 0 0 0 0 0 0 0 0 0 0 379445 417792.7 0 273666.5 0 0 0 996868.8 0 0 1259080.9 0 0 555850.6 793037 0 0 0 221174.5 356437.8 0 0 0 0 0 0 0 0 1501149.6 217327 182486 0 0 0 0 0 0 0 0 260078.6 0 0 0 0 0 0 0 0 719860.9 0 0 0 735579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134119.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307185.9 315980.1 0 0 326996.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260331.1 320700.4 0 0 1065042.9 0 0 0 0 0 0 0 0 0 0 403977.9 0 0 0 0 0 0 0 0 1062111.2 0 0 0 0 0 0 0 0 0 0 837047.5 1456697.7 103603.9 522710.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530168.9 0 0 394090.1 92879.2 0 0 0 0 0 0 0 0 471561.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596736.5 0 0 0 0 0 0 0 0 0 0 0 1018713.6 0 0 0 0 0 0 837499.4 0 899.5289_221.1 - - - - - 899.5289 221.1 4 899.5508_291.8 0 0 0 0 0 0 494922.7 0 0 0 569952.5 178802.8 0 0 0 204923.4 0 0 0 0 0 0 156741 230763.6 0 0 0 0 0 1309198.7 0 0 166324.3 185302.9 145495.5 441794.2 356495.4 0 0 0 0 0 0 0 0 95049.3 0 0 0 0 0 133067.2 143545.6 0 0 1395432 0 291189.8 246834.5 263080.2 0 377004.9 0 189709.1 265163.3 164340.9 0 272082.6 232982.6 0 0 0 259043.7 313836 693912 0 0 209175.4 0 114563.5 0 247586.8 0 231971.2 153057.8 0 0 202174.7 0 0 146967 315588.9 0 132370.7 0 401019.4 0 0 0 0 531188.1 400017.7 0 0 0 0 118932.6 325022.8 59891.1 0 0 0 0 0 1354324.8 89833.8 343038.6 369395.8 0 0 72801.1 780312.8 251705.4 203671.9 130833.6 0 0 152295.9 0 319476.5 371077.1 0 178792.1 0 0 556749.3 81406.2 278524.6 84447.2 0 0 0 0 0 0 0 0 0 246258.1 375322.7 0 0 0 276255.3 0 0 0 0 18852.9 0 0 0 0 0 809296.4 0 0 0 558723.3 194110.5 95973 44121.3 27770.9 0 0 0 738434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123054.8 0 35428.8 0 0 0 207917.4 0 0 325276.6 180237.9 0 0 630159.2 165458 162266.4 0 47990.4 182961.1 134859.5 0 91370.4 0 397239.8 0 0 1026339.4 308969.6 223601.6 0 71588.9 0 0 505870.8 233492.1 183318.1 798305.1 0 415822.5 0 505779 0 0 0 267985.5 0 0 899.5508_291.8 C09250;C11986 Usambarine;Megalomicin B;4-Acetylmegalomycin A 2M-H;M-H2O-H Multiple NA;NA 899.5508 291.8 4;4 899.5761_199.7 0 189721.6 0 1099603.8 145856 112410.2 114186.3 170968.5 157868.7 327904.4 361455.3 188765.9 248702.7 185200.3 171383.3 412729 224716.3 280517.8 924883.8 158140.4 0 245827.4 224579.1 192625.6 313249.2 0 0 0 229171.4 237375.7 269235.4 0 116386.4 216468.9 156813.5 162033.1 248510.3 325324 284147.2 294202.7 277526.2 409624.6 287824 249366.5 230910.9 239123.3 225548.2 267284.2 0 236010.3 280416 82105.8 71668.9 0 37187.5 0 149043 139668.6 290015.4 287761.6 183139.4 134705.4 0 461144.9 166800.3 329599.6 130785.6 255050.2 465249.8 464304.7 432125.9 0 284457.5 485417.2 0 0 393463.3 276504 0 269664.4 0 316634.8 122506.4 377711.8 248703.1 139546.4 727316.5 180944.1 247967.7 611906 94513.9 183171.2 182732.3 379672 357971 226519.7 280620.1 0 0 151874.9 0 0 168646.2 209569.3 204664.1 140899.3 255608.3 0 222149.2 163506.7 161794.6 449903.5 0 152716.4 1550635.7 201161.6 267780 238329.3 221307.1 177234.8 241667.2 270061.7 303673.1 181716.3 271955.3 281242 337509.7 154422.1 0 439291.6 269011.9 319100 249773.1 145358.6 266940.7 257217.5 278590.1 382014 301063.2 255699.1 184997 0 222859.2 176033.4 0 196942.6 220378.7 463580 153492.2 0 153306.8 178595.7 282776.3 209392.7 185772.8 150089.7 309644 138764.2 241965.6 332867 171794.5 134041.8 0 229652.2 0 336724 164404.8 277506.5 309162.7 169049.4 275794.1 192936 216933.8 414820.2 0 0 0 179220.3 127832 180565.1 656874.5 152777.8 179339 526940.7 160158.2 176761 0 0 189710 215948 0 261550 0 1173890.1 0 245340.5 0 893378.3 0 1148987.2 99491.5 230450.9 163880.6 318139.5 197690.3 195450.7 167090.3 215921.7 266412.6 233832.4 182827 361853.5 147282.7 158888.9 295955.7 380860.5 334494.6 273300.6 313101.8 178094.6 284540.4 210798.9 0 151414.2 373723.4 200163.1 0 287244.8 254386.5 321666.6 230304.9 299567.5 261689 252184.7 291022.8 190268.1 289423.2 86460.7 250078.2 0 166445.5 253840.7 245204.2 185360.1 128368.6 1237458.2 291100.2 899.5761_199.7 - - - - - 899.5761 199.7 4 899.5831_294.7 631103.8 99594.7 228052.6 224766.1 234572.9 113073.6 198928 132865.8 114794.8 199169 486363.8 73422.6 121284.6 141176.6 165835.8 147181.6 151328.1 94679.3 1422725.6 219950.8 517901.2 111004.7 115727.5 1177948.1 208744.7 394465.6 0 262384 313376.9 369869.4 235106.8 146946.9 564625.3 223695.7 231763.4 393018.7 770132.1 150744.3 113306.6 170557.2 37445.3 200731.5 185021 108742.8 133117.8 93457.6 133915.9 77219.8 298854.2 108750.4 209980.6 297118.2 473016.1 0 59163.2 0 352972.9 352330.9 137131.5 239143.6 106939.1 807847.8 241623.3 176576 353842.9 169026.3 142719.2 117904.3 155059 73942.8 1132687.2 596023.1 184504.8 275839.1 0 0 124758.3 264354.6 166103.3 135336.5 1083269 168076.5 218787.9 135371.2 185081.5 54733.6 361786.2 145550 130984.3 118484.3 12785.1 265050.3 65426.6 285229.6 12799.4 10864.6 59207.6 358897.1 140404.9 22700.4 0 207239.2 207016.4 123255.9 166021.6 218356.8 119575.5 0 109210.9 163964.9 142546.1 233768.5 301155.3 163610.2 1700997 404032.3 114348.7 188270.3 151963.1 102709.2 221083 224794.8 397154.2 245127.2 142656 194293.9 157641.2 142197.3 882670.1 225534.6 105628.3 351938.6 159850.3 274616.9 122803.7 258577.4 116621.4 108893.2 163002.3 162090.6 141377.6 280760.2 159135.1 183495.9 258375.1 113292.5 171927.9 64227.2 101078.4 0 129074.3 487572.5 184755.6 321283.1 121713.5 524281.6 261392.6 116859.9 235274.2 438295 283410.7 180237.7 0 139805.9 0 161227.3 254756.6 191170.7 0 726520 376867.5 118761.2 186486.2 629765.4 0 0 0 313168.9 346199.2 0 21036 84474.7 191116 0 43752.5 199809.6 400335.6 0 95650.2 28654.6 182957.9 313879.6 0 369616.5 0 215355.4 0 82159.8 0 624661.4 277494.7 45563.4 14602.9 0 0 104498.3 257374.7 14427.9 515363 199299.6 99727.6 383988.8 125745.6 159953.5 701739.7 216208.8 604779.3 693266 582561.4 364765.8 402428.8 47704.2 383399 88817.9 370765.8 81338 0 155539.1 48341.2 127039.8 348360.9 74650.6 65201.2 615181.1 17607.9 220431.2 95052.9 71775.9 638654.2 0 61951.3 221197.8 111996.4 0 147446.8 660086.3 140076.5 899.5831_294.7 - - - - - 899.5831 294.7 4 899.5906_197.2 252925.8 201697.9 496346.3 219694 69897.8 145608.3 43528.7 262829.3 89513.6 541384.8 146985.6 345672.2 249144.8 292783.2 247729 359695.9 210966.9 417417.5 382104.2 141328.5 350509 167747.7 170969.6 132580.6 454677.6 140456.1 0 0 215518 146125.5 387742.7 0 60946.6 214838.3 354148.3 106260.6 344032.1 363340.3 424545.7 490505.1 251955.9 342221.8 536647.9 462384.1 515181.4 227093.8 324656.9 310465.4 0 440288.9 441559.7 40974.4 85719.6 0 151136.9 0 161910.7 0 417023.2 268882 333909.9 130801.7 0 257577.5 196923.8 216637.5 261953.1 359265.3 676867.9 418826.4 681009.1 0 392452.9 362895.2 0 0 389770.5 338993.1 0 132331.7 124368.9 270429.1 218421.6 298034.5 368778.5 287462.8 0 244771.4 210417.2 527221.1 156882.3 162589.2 209123.2 324063.9 422768.9 209179.1 0 0 0 338951.9 0 0 212781.2 300250 247111.1 247528.2 360013.4 0 219964.9 345354.1 207340.8 384386 0 179843.4 0 113301.3 149678.1 139194.4 203751.5 309689.7 108515.5 188655.7 347835.6 207814 278338.2 0 626850.6 101867.3 0 152381.4 222132.1 0 0 310320.8 448176.2 344161.9 0 601671 204832.8 195559.4 355227.1 634139 187022.1 168615.7 0 187483.8 0 0 347133.4 0 213765.7 191215.9 306835.4 413404.7 51464 179599.9 0 0 213053.4 0 51154.8 299144.3 0 458334.3 0 0 71130.1 0 500921.7 61560.4 357851.4 239663.6 140927.5 229785.1 0 0 0 566492.7 178890.7 0 0 156599.4 336791.8 0 254633.8 351606.9 0 481326.9 459642.6 419397.2 0 554980.9 0 0 0 400310.9 0 0 0 0 175879.2 0 226064.2 339864.8 324556.7 284169.9 210831.4 359040.7 328950 242748 248510.8 197667.4 238640.1 173431.1 219924.2 277854.5 371414.5 202946 270930.4 244815.8 0 214521.3 557661.4 193187.6 0 251491.8 1061286.8 164038.2 258473.5 0 171342.6 285594.8 224195 312248.6 250249.7 273297.3 0 283056.1 0 0 281115.5 381842.9 315530.9 0 184557.5 0 709608 899.5906_197.2 - - - - - 899.5906 197.2 4 900.5611_290.8 0 0 0 0 0 0 0 0 0 0 3917503.8 0 0 0 0 0 0 0 529488.3 0 0 0 0 1475809.3 0 0 0 994960.2 0 3101089.6 0 0 1665447.6 0 0 1173632.2 1785404.5 0 0 0 0 0 0 0 0 0 0 0 525901.6 0 0 792667.9 473100.4 1103511.4 0 0 0 0 0 0 0 949955 0 0 0 0 2716245.4 0 0 0 1865608.3 0 0 0 0 0 0 0 0 0 859063.1 0 0 0 0 0 0 0 0 0 0 975877.9 0 0 0 0 0 425093 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1001537.1 1198949.1 2499393.7 1712977.7 1025014.2 1968067.9 1223057.8 1317740.8 896925.3 537135.5 1155395.6 834146.1 455504.5 819669.6 741811.5 0 0 685102.4 0 997778.9 1872220.5 607546.8 0 0 845287.6 591821.6 1129114.4 1516743.4 0 1177163.6 1567241.5 302956.3 1680150.7 1561865.3 1527019.5 1252945.4 0 1097796.6 1589480.1 1991112 1057505 956790.1 1051379.8 738975.3 2987877.1 0 1412912.7 380755.1 1165733.6 621969.6 854061.5 0 1570577.6 1888096.2 994705 914167.4 1608340.2 884694 765018.6 836249.1 1143129.7 1745220.2 1548650.5 0 1036424.9 1030762.9 644818 1283207.9 1132342.6 0 607204.7 606712.2 1517403 1138216.3 1340022.1 1724965.8 910106.5 932747.3 1405105.3 545878.4 505408 908208.3 1010464.9 1385676.8 1547753.8 0 611426.4 710977.6 1000781.3 881138.1 0 1401357 2645503.8 722543.9 0 1739279.1 2300627.9 1077084.7 0 718957 846265.3 442606.2 815679.3 1975760 980603.7 820747.8 1107112 909.5505_252 C05798 Bacteriopheophytin;Bacteriopheophytin a M+Na-2H Unique NA 909.5505 252 4 910.544_196.6 355675.7 0 0 93254.3 201742.8 0 0 0 0 0 0 0 364869 462409.6 0 0 513557.9 0 486358.1 448714.9 418903.6 332732.8 511644.9 344946.9 391408.2 492397.6 0 324524.3 366142.1 1499395.9 558088.2 373212.3 495832.3 312438.2 333535.8 582111.9 755854.9 534558.4 240726.2 546872 279269.6 564042.2 541156.7 528792.2 842082.1 497213.4 286273.4 319668.6 481910.7 287608.6 0 325577 0 424138.6 602694.6 0 292744.6 389419.1 218830.5 316266.9 329629.1 478686.3 1736748.9 0 495944.9 638626.7 416655.7 434152.9 0 0 0 446654.6 425477.9 341551.7 230348 0 499943.3 473581.6 387799.3 530653.7 569021.7 355877 426982.7 304910.1 497284.8 0 273538.2 361816.8 516495.3 543152 358445.6 424244.7 339274.1 440751.9 731116.8 304355.3 0 431608.8 423932.1 0 224159.5 459937.7 485118 494692.1 159871.5 365051.2 0 0 0 0 368608.1 220891 566374.7 285519.2 0 1370481.6 529046.9 524947 623613.3 0 0 0 0 443220.5 239389.8 0 0 488768.4 557331.6 0 460924.6 401847.7 338669.5 324408.9 375811.8 796794.9 565989.9 275504.2 630978.1 0 245969.9 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2008308.8 0 0 1368625.6 706139.4 198470.9 0 0 0 0 0 501737.8 0 0 0 0 0 1132763.2 0 0 0 927895.9 914843.5 0 0 0 1074369.6 465022.3 0 194815.1 0 2259238.4 792856.4 651967.5 963080.3 1337939 1974012.9 0 1483959.8 0 2032226.1 202995.4 1175851.1 1143496.4 836692.2 628101.9 910.5532_252.4 - - - - - 910.5532 252.4 4 911.5475_186.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527644.3 0 0 0 713988.1 575001.8 0 0 559396.6 0 0 773939.7 0 0 420675.9 289567.5 0 0 300290.6 0 0 0 0 108634.9 520202.5 0 0 427100.3 553606.9 0 0 0 0 0 0 0 0 1708969.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327778.6 0 0 338796.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440284.3 0 0 246397.4 0 0 204657.1 0 0 0 0 0 0 0 853497.1 0 0 0 0 0 0 628993.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623945.5 602560.9 0 0 0 0 0 756653 0 0 0 321296.4 295892.7 333830.5 0 564056.1 0 0 0 504590.2 618260.8 29085.5 0 524144.7 469925.5 0 0 0 0 0 0 0 649222.5 0 539874.2 348855.7 431769.1 388901.2 0 0 0 0 783151.7 0 307058.1 0 0 413204.4 0 0 0 0 0 0 0 0 0 0 0 0 240625.6 0 0 0 0 0 235849 743323.2 0 0 0 0 0 0 591314.5 0 0 0 0 911.5475_186.6 C20061 Ritterazine A M-H Unique NA 911.5475 186.6 3 911.566_258.1 2421409.3 1322666.8 2323048.5 1413003 622368.3 302871.1 306753.1 1226757.9 1059132.1 0 0 0 429637.8 426209.9 616633.6 825605.2 758654 311809 0 1627739.5 0 0 498438.7 0 511860.2 955373.9 1595451.5 0 1255603.7 0 1196289.4 978090.8 0 0 609915.5 0 0 241325.5 542496.4 824758.6 955533.2 927516 0 483976.9 0 516364.1 0 470357.4 649294.2 433936.4 1205880.3 790464.6 2562405.6 1200960.8 304195.6 671605.1 0 0 671756.3 0 427373.9 0 783473.2 526573.6 553842.3 669943.7 497515.7 1099846.7 1709037.3 0 0 612089.4 0 0 790775.7 2673463 993476.6 0 511172.1 0 879993.5 0 1110991.1 662062.1 493740.2 556843.8 463828.2 881936.8 337966.5 971347.6 802905.6 419873.2 588969.1 655510.6 0 1126413 887988.8 735364.2 822376.7 926438.4 835787.5 598018.5 920598.1 0 0 1229442.4 1899531.7 399349.8 0 704502.3 0 0 0 596218.8 0 492102.6 1573318.8 2273410.5 334524.9 0 858795.3 0 0 713998 0 607397.1 0 410976.8 437620 483286.3 302955.8 0 876463 0 0 268563.7 1364143.1 0 253859.9 566161.2 0 0 1470214.1 1104543.1 0 927874.2 1254634.1 1340208.6 382400.8 268300.4 615992.4 1008506.5 0 1266502.2 0 1589527.7 0 0 0 395332.5 0 0 0 0 0 0 0 198034.6 0 0 0 1999005.6 0 718424.1 458542.4 0 0 1184832.2 0 0 0 0 0 0 1472529.1 0 1254544.5 0 0 0 0 0 0 1050737.6 0 356450.1 724892.9 568204 508159.9 642166.3 464389.3 708228.8 0 2038360.4 0 0 0 416704 479715.5 0 0 0 0 1049505.3 0 0 0 0 0 0 0 528159.5 0 0 0 0 1041418.9 1354734.2 0 0 0 0 0 0 0 0 707401.5 589227.5 0 0 499101.5 2186548.5 0 1241175.4 0 522200.7 0 911.566_258.1 - - - - - 911.566 258.1 4 912.5587_197 0 0 0 362931.6 0 0 209311.9 180998.8 0 912026.1 1209365 720531 0 0 1378245.6 0 0 260069.4 370576.6 0 0 1450175.1 0 284000.1 0 0 940567.8 0 0 2007424.8 0 0 123675.2 0 0 334859.1 358756.9 1025765.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366752.3 0 0 0 0 0 0 0 0 0 0 0 0 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59849.4 0 69051.1 68052.2 131343.6 44419.9 0 140144.8 168414 254507.3 327636.7 576292.6 146938.7 112638.7 343417.8 131861.4 179438.7 156414.7 77485.5 64009.7 153236.6 91896.2 56211 102586.8 0 217387.8 62234.1 168680.6 112553.9 89247.3 0 0 317349.9 0 173872 101936.7 282799.4 206588.6 100396.5 154495.9 164303.7 322607.5 64909.7 78074.7 420770 137640 324047.4 204984.5 233827.8 55924.2 234728.6 239608.8 35094.7 243083.3 0 586481 68698.8 41396.8 39353 313430 18239.6 159735.8 51711.8 166828.1 223530.7 35988.2 0 148524.9 236695.2 20404.6 328325.2 55282 81752 67438.8 88045.2 155572.7 51069.1 71672.9 59292.9 924.214_64 C20460 Cyanidin 3-O-6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside M+Cl Unique NA 924.214 64 4 924.5929_193.6 0 0 223299.3 433439.3 254530.3 0 150653.1 0 65044.5 0 0 0 267484.4 279337.5 0 172536.2 0 449599.8 0 177973.9 0 0 0 414574.7 331654.1 0 204927.9 215578.6 0 0 0 0 0 186068.4 226121.2 0 0 0 286384.4 0 0 0 430995 494421 0 0 0 0 0 0 138705.1 0 0 0 0 0 0 0 97377.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332866.9 0 0 0 0 0 347660.3 0 291361.6 402795.5 0 0 0 262054.1 0 0 484415.8 0 0 0 298142 246488.6 0 0 236596 97425.4 236075.2 0 0 0 227312.1 493531.6 0 0 0 0 0 310335.7 0 0 0 0 0 0 0 0 0 0 0 312116 0 0 450368.3 94218.8 0 0 0 0 278624.9 0 0 0 0 191253.3 107294.1 0 0 0 0 0 190301.6 513487 0 0 0 172168 297797.6 0 235682.5 175323.3 0 436792.2 0 449715.7 225648.9 137872.5 0 282611 0 737838.4 247426.6 0 261776.3 0 0 0 0 230057.9 229294 407827.1 0 0 0 0 0 0 0 0 173463.5 0 0 0 0 0 161226.6 0 237186.4 0 149461.6 0 0 0 0 0 403456.6 0 0 126652.3 0 189617.7 0 73940.8 0 277768.7 387872 0 0 0 0 0 0 454097.4 0 0 0 0 380831.7 0 394590.9 0 0 0 0 0 0 0 0 183529.4 0 197999 0 0 0 0 0 0 0 0 0 348879 484488.3 0 0 282318 924.5929_193.6 - - - - - 924.5929 193.6 4 926.5047_191.1 0 0 0 0 48286.4 0 0 94573.8 0 0 0 1420079.6 0 68523.8 384213.9 345694.6 197401 208369.6 0 97974.2 0 0 30131.2 0 191960.3 0 0 53190.6 0 0 0 144487.4 0 0 118362.1 0 0 150054 184172.7 116395.5 0 0 611913.1 455833.9 0 0 0 0 0 0 90692.9 109031.2 209071.2 149653.7 93390.6 494270.5 1084657.2 870816.3 73864 0 250587.4 322066.9 244811.9 147498.9 346669.5 216453.5 105890.5 0 0 0 278975.4 20909 0 0 110754.2 0 257398.8 0 98149.5 1041551.9 216337.2 105087 216321.9 388784.7 0 62392.9 353.6 84053.3 206015.3 0 288986.9 0 367496.3 0 0 0 136811.3 255159.8 109636.4 139980.9 114570.5 108677.7 85254.7 0 0 670777.9 210321.9 0 0 219292.8 0 205418.6 0 0 0 330168.5 0 316978.9 0 0 238449.6 0 0 106086 0 0 0 0 0 623787.5 263259.6 0 0 172315.1 85475 73543.9 216824.9 0 0 72298.8 292286.1 0 268666.7 0 0 263672.7 0 0 0 127878.2 0 0 0 0 0 1459020.6 0 108712.3 0 87477.9 222981.6 132065.7 593158.7 0 0 170181.2 0 97103.9 0 0 0 0 0 0 0 0 0 162505.1 238432.7 149253.9 0 0 190007.6 0 0 0 324096.9 0 0 0 0 0 0 0 0 0 95124.7 0 0 403352.4 0 0 0 0 0 0 0 0 0 0 0 55450.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926.5047_191.1 - - - - - 926.5047 191.1 4 926.6675_276.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300232.9 0 268381.6 0 0 496322.9 657160.4 609004.3 400534.2 207014.7 1128564.1 1408813.7 1003841.5 0 480382.3 0 0 307665.2 37767.8 348031.5 710064.9 339377.6 142469.2 269464.6 0 0 541567.4 245916.2 240024 1098057.6 272912.3 1113417.7 469507 348219.4 279040.5 432202.6 568405.5 472139 263000.9 495766.7 102863.3 269573 626142.3 370117.8 492988.3 492966 383637.9 907896 758578.2 621553 490551.2 247550.3 545966.1 447075.3 1928280.9 1889568.5 1902755.7 1039569.2 996483 1190056.8 42867.5 814491.4 622638.3 576267.9 860794.3 312041.3 543397.1 85459.7 536989 52748.7 614236.8 100109.1 747796.1 320216.1 140199 1008792.8 970787.9 1519508.7 617888.2 929710.3 1830112.3 783386.5 480644.6 1235718.6 347818.7 604444.6 708253.7 899804.9 742503.5 935177.6 891909.5 631285.9 354269.1 336754 0 0 113768.2 0 187175.7 426220 117450.8 216885.3 1021531.6 1846186.1 1991456.5 1282853.4 2051587.9 1545283.7 962804 815656.9 0 0 139087.1 0 0 0 0 0 523187.3 0 0 472019.6 434213.7 0 0 565743.8 0 248603.1 141607.2 0 352477.1 764082.1 406857.6 0 0 0 0 0 0 0 0 295317.2 0 0 0 300865.3 0 203549 0 0 0 0 0 407973.5 510390.8 592583.2 822686.2 524141 297860.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313605 226242.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450560 0 0 0 0 691492.3 1744461 305337 0 926.6675_276.2 - - - - - 926.6675 276.2 4 927.6753_274.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 976297.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126094.5 0 0 0 128210.2 256694.8 353908.8 1788332.7 868206 140361 191695.7 0 0 0 0 0 212789.8 130571.7 136774.7 114730.7 162895 0 85997.9 0 220509.3 213165.4 1173241.4 206123.3 125155.8 379067.6 333902 586055.5 184279.8 208296.8 882161.2 724125.3 420529.3 376562.2 380934.1 0 377056.5 324058.9 354746.3 235559.6 581179.3 302888.9 538527.5 458106.2 664748.9 385998.6 93504 326369.9 353599.8 512425.1 1118019.7 695031.3 563632.1 785538.2 370783.5 399174.7 326950.4 171751.7 370132.5 208386.7 409087.7 265458.3 218488.8 203642 184480 189177.3 329011 329095.1 296223.7 346089.3 376945.5 355953.1 416719.2 223658.8 617753.3 1412082.5 288407.9 459413.5 406946.3 1010652.8 314978.5 411579.2 376741.4 411631.5 47026.2 312246.3 441942.3 835518.1 463828.2 0 0 5476.7 241382.3 357147.4 288385.6 181674.8 597696.5 457591.2 1435391.2 1539810.1 955777.6 763730.4 589673.1 665375 0 0 0 0 0 0 0 0 0 0 35789.5 0 344744.4 114980.1 0 0 0 422782.7 0 0 0 299795.3 599879.8 0 0 0 0 144558.6 0 0 0 0 0 0 0 0 0 0 0 0 18471.8 0 0 0 941256.3 503157.9 0 0 308321.1 782638.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326711.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 927.6753_274.1 - - - - - 927.6753 274.1 4 931.6117_211.6 0 569086.7 612972.7 378432 1991587.9 121511.8 803335.6 0 605668.2 17329.1 1135285.8 1522514.8 40983.7 20836.6 0 789076.1 9279.4 418722.7 100602.2 439115.2 48117 260345.8 1196840.2 115670.2 0 401106.5 661903.3 90898.9 0 518085.5 0 0 365072.5 485489.2 68511.1 568572.9 818524.7 957542.6 0 0 0 0 0 248760.4 4032.5 43982 230804.1 1560.7 302035.9 426645.3 439925.5 444733.2 298092 256765.7 69901.2 0 0 0 0 422600.7 143981.6 183564.9 1046669.7 0 383299.2 40676.3 1046691 0 209752.4 0 437821.6 2257353.7 26848.2 0 385502.9 387971.4 0 0 51681.3 55688.2 83822.9 56944.5 638724.4 31464.8 62209.7 19963.3 405020.1 181700.4 0 0 1175522.6 104816.1 0 230220.4 0 0 1396768.3 363864.7 257402.2 308979.1 323386 315780.7 310793.7 704791.7 129651.4 537423.5 293659.2 0 0 183404.5 0 199775.1 0 0 189175.9 0 227871.7 269209.3 0 0 88680.6 284596.9 303257.5 443428.6 0 447608.7 335521.6 140807.3 127292.4 0 180452.6 123518.7 2778287.2 275385.8 105384.7 1218542.3 422061.2 0 0 0 183440.2 0 283234.2 0 0 0 331485.7 336886.4 265897.6 352745.8 331867.3 282749.9 41556.7 330198.3 0 0 0 0 0 0 0 0 76470.9 0 205076.6 200394.7 0 0 326631.2 0 0 0 0 326786.2 361303.6 211429.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134397.4 0 0 0 0 0 356728 355130.5 297815.5 193596.8 253471.8 213814.2 0 0 0 1158938.3 0 0 122153.1 0 0 0 0 113686.2 0 0 0 2030165 0 1060393.3 0 0 182903.8 217707.6 0 0 118043.8 0 0 262417.9 0 0 0 0 243587.4 0 0 0 117122.7 0 0 0 0 200216.9 224694.3 248898.8 0 931.6117_211.6 C20368;C20370 transoctacis-Decaprenylphospho-beta-D-ribofuranose;transoctacis-Decaprenylphospho-beta-D-arabinofuranose M+Na-2H;M+Na-2H Multiple NA;NA 931.6117 211.6 4;4 932.616_211.8 8779 149025.6 163854.1 273261.4 0 0 0 0 0 0 131731.5 0 0 0 0 0 0 0 1060336.5 0 0 0 0 0 0 199219.4 289975.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217891.1 0 0 0 0 0 979875.3 0 136344 237325.1 129558.8 156723.1 146962.2 0 0 0 0 0 0 0 155454.9 0 0 0 0 0 0 0 0 822181.2 0 0 0 418964.7 153393.7 0 0 0 0 0 1482307.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123896.9 149113.9 1031063.5 170710 193553.6 0 0 0 0 0 0 0 5525.4 0 0 0 0 0 107661.6 145523.3 0 0 0 90573.4 30004.2 235134.8 0 1258856.8 0 0 0 0 0 0 324382.3 0 0 0 0 0 0 0 0 0 0 0 0 0 219570.8 276004.4 177083.3 0 304666.8 277483.3 36880.9 499615.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1513812.3 0 0 0 0 139437.2 168130 0 0 0 86582.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205137.4 154855.5 156265.2 155134 245491.2 226225.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657803.1 104093.5 198897.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691443.6 184437.2 0 0 932.616_211.8 - - - - - 932.616 211.8 4 933.5303_208.8 0 632215.7 0 0 0 0 0 0 0 0 1920773 0 0 0 0 0 0 0 0 0 0 0 0 110456.5 0 0 0 0 0 1757410.8 0 0 435328.2 0 0 661665.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179967 0 0 0 3545320.5 0 0 0 284415 0 0 0 0 0 0 0 0 312505.6 0 0 0 210428.9 175605.5 859038.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229420.1 0 0 0 0 0 0 178702.1 181734.9 256953.5 0 0 0 0 0 0 0 0 0 0 0 0 0 544684.1 0 223710.6 258486.8 0 0 0 343849.9 0 262191 0 0 0 0 378644.3 0 0 451916.9 0 0 0 108898 0 0 0 0 0 3270060.6 0 0 0 0 130100.9 0 0 0 0 0 0 314809.8 0 0 0 0 0 0 0 0 480505.1 0 520188.1 0 0 0 342541.9 0 0 0 0 0 0 1099050.2 458713.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393297.2 0 0 0 0 0 0 0 0 0 0 0 0 0 85094.4 0 0 642398.4 0 0 0 0 0 0 0 0 0 0 0 1001124.8 0 0 0 0 0 0 0 0 933.5303_208.8 - - - - - 933.5303 208.8 4 934.5415_196.7 0 0 0 0 111828.8 83871 0 0 0 0 1004687.4 0 0 0 0 0 0 0 276655.1 0 0 0 0 342424.2 0 0 0 0 893528.5 814798.6 0 0 771431.3 0 0 844276.6 388938.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296436.5 0 747882.7 0 374131.1 215836.4 222993.8 0 427216.7 187705.1 0 904329.8 0 0 0 0 334553.8 357992.2 0 0 0 430839.6 122036.5 0 274602.9 261364.9 0 217989.9 0 0 0 0 625823.4 0 0 0 0 0 0 942276 0 0 0 0 1278789.9 0 0 0 276123.6 0 0 0 0 0 175666.6 435002.1 0 0 888849.2 0 0 0 734069.4 0 0 0 0 0 0 334138.9 0 0 0 291778.9 0 0 0 0 165420.3 0 0 0 378206.4 0 281717.2 0 264311.5 0 0 0 0 0 677692.5 0 590888.3 0 0 0 0 0 0 0 0 0 0 0 258199.8 0 0 622820.1 0 0 0 0 0 0 905122.2 644817.6 0 0 0 0 0 0 0 402705.7 0 0 0 0 0 145382.2 0 0 0 0 193384.7 0 0 0 0 0 0 212626.9 286504.2 418816.3 0 237379.7 0 473258 827925.7 0 0 0 0 0 0 0 0 0 167667.4 0 0 0 0 0 0 0 582171.7 0 0 0 0 0 0 333425.9 168764.9 0 0 977433.6 0 0 0 0 0 0 0 0 934.5415_196.7 - - - - - 934.5415 196.7 4 935.1972_37.5 0 2602679.5 2014089.8 2380925.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2321511.1 3713792.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1247637.9 1456632.4 4150225.7 10263246.6 4573937.6 4622780.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2721875.2 3609303.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207441.5 0 1661091.4 1852627.6 2695766.7 6028382.9 2480081.3 1879897.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1260370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1332445.1 1663409.3 4617526.5 2363733.3 2321500.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5784370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315444.9 2108573.4 4983043.3 2031667.8 3802742.2 0 4314130.6 0 0 0 0 1203.1 0 0 0 0 0 0 0 0 0 0 0 0 0 4151315.8 3620721.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1240172.4 730505.5 2366481.2 0 935.1972_37.5 - - - - - 935.1972 37.5 4 935.6582_245.6 0 0 0 0 0 0 0 0 0 1329436.8 0 0 0 0 0 0 0 0 0 57065.8 61475.4 0 0 0 0 0 0 0 0 0 0 0 65392.8 0 0 0 0 0 0 0 0 0 0 0 57388.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41099.8 68960.6 0 0 0 575696.4 0 0 549625.2 495378.1 38466.7 74927.8 0 386055.3 0 0 0 20976.3 96884.2 145826.5 145148.7 256925.4 99501.4 0 0 0 0 430169.8 2953835.3 51024 0 545761.2 77819.4 765255.3 54894 120235 84182.1 0 67246.1 123232.6 0 0 44597 17603.7 819380 1713683.2 226845.3 0 252902.7 199136 2623199.7 160807.8 274311.1 192325.1 446359.2 0 94514.1 108883.7 197158.5 178841.9 0 216837.8 33302.4 141296.3 199481.1 328106.9 316477.5 214475.5 212186 103466.5 181200.3 244742.4 212514.3 107979.1 36789.1 198518.4 257912.9 0 180835.6 309758.4 173243.6 175483.9 0 0 69224.1 167156.3 0 0 21213.5 0 0 0 0 0 1070063.1 0 49013.8 985215.7 0 0 0 0 0 199306.9 36590.1 413133.6 338731.7 240174.3 0 74531.7 18340 0 432333.6 1245861.2 0 0 0 0 200685.6 221884.1 0 37308.8 1132735.3 269096.1 1358441.6 0 0 0 8805.8 0 0 435805.5 63973.3 2313.9 136529 0 13593 0 0 76967.3 0 0 0 442868 0 0 292803.7 91206.1 0 0 0 0 0 93368.1 77731.8 89761.4 2808494 405153.8 97730.4 0 588537.6 137668.7 0 0 125051.6 0 94427.2 0 281713.7 0 169255.1 0 0 125884.7 0 123794.3 0 121688.7 140754.8 0 0 166164.9 0 0 0 0 0 935.6582_245.6 - - - - - 935.6582 245.6 4 936.619_210 0 0 554871.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232384.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261312.8 0 493741.1 204972.2 245392.9 0 0 149296.7 364881.8 214864.4 264816.4 413513.1 0 447614.6 186930 0 454835.5 313940.3 0 403040.5 228054.5 0 0 320835.4 0 0 0 359060.6 248593.1 285350.6 0 521499.9 32592.4 262170.6 0 468015.2 0 297270.9 365564.1 407564.6 239751 0 177540.2 437286.8 0 0 0 0 0 441994.6 556064 0 419327.8 0 0 0 160896.1 0 375743.6 253576.1 0 322686.1 0 0 0 623911.6 238104.9 195088.4 0 141978 0 146609.2 261113.9 101323.5 347751.6 0 0 0 340877.2 361649.6 242582.5 0 0 285375.3 483780.1 453759 0 276852.1 325623.7 0 277418.7 0 0 0 0 936.619_210 - - - - - 936.619 210 4 937.1362_151 0 139848 101286.6 145680.7 122999.6 70239.7 63543.1 0 0 123741.1 171857.5 137036.7 0 288776.2 113547.8 0 0 176194.2 0 134885.9 312325 174294.8 69557.2 456373 431285.9 80947.9 83312.5 0 280751.3 60566.9 0 0 0 79347.9 99231.1 111558.1 520207.7 177149.4 0 0 82462.3 123290.6 65846.8 13555.8 84627.8 73536.5 0 125142.1 30515.8 112085 88418.3 0 0 0 43177.4 66222.6 0 146714.8 0 20034.4 34827.7 131478.4 0 411112 16750.6 0 28937.7 0 0 4252.8 61542.5 0 416280.4 890147.7 18084.8 38891.4 0 150554.8 55619.3 258731.4 53952.9 204162.6 63630.3 21179.7 27424.1 269592.4 52092.1 0 4256 1559302.8 9079.7 94438 13681.7 0 8954.2 51773.5 85463.5 41716.4 12748.7 0 0 50405 49860.4 0 125404.8 0 644248 60483.5 0 0 0 0 0 129802.5 0 104747.2 0 0 278454.1 37867.2 0 0 0 45066.9 251086.2 0 112810.2 0 0 0 0 0 0 0 0 25935.5 160576.5 0 0 69412.8 0 98221.8 71418.1 0 0 0 0 0 0 218370.1 0 1471553.1 0 0 53413.4 0 0 0 0 0 0 0 0 55924.8 0 63936.1 45708.7 58601.7 0 0 0 68787.4 0 0 0 0 49972.5 0 0 0 0 0 0 0 0 0 0 53809.7 0 0 0 0 0 0 0 0 0 0 0 91696.9 0 0 0 0 0 0 0 139304.3 0 0 0 0 120217.6 0 0 0 0 0 0 0 0 0 0 0 0 0 131207.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937.1362_151 C05125 2-(alpha-Hydroxyethyl)thiamine diphosphate;2-Hydroxyethyl-ThPP 2M-H Unique InChIKey=RRUVJGASJONMDY-UHFFFAOYSA-O 937.1362 151 4 938.5257_194.3 0 57747.6 0 0 141311 140091.7 211118.4 97618.3 125361.7 157428.1 467613.5 111763.5 0 0 0 124822.2 0 138245.1 339996.8 0 0 0 0 0 0 0 0 0 0 0 326484.8 0 0 0 76307.7 0 0 0 76036 85692.3 77827 84879.6 107513.9 85422.7 0 0 118502.1 109333.4 0 85903.5 0 40465.7 0 0 0 0 101904.2 244748 0 93813.1 0 0 71268 120521.8 0 5185.2 105757.9 179088.3 0 196818.1 0 0 93571.5 194486.3 0 0 0 69612.6 40099.3 145268.9 0 263810.3 0 268606.3 154503.4 101106.7 0 146960.7 178822.7 185774.5 151180.9 145458 150934.9 231775.4 178960.6 161671.4 276431.5 0 90817 0 0 0 0 132762.3 0 39561.3 96168.9 102009.3 210173.8 0 249171.6 79454 213346.8 240134.1 145906.3 141157.3 0 0 0 100009.9 59960.8 0 0 0 100469 98118 428458.2 161458.7 0 121207.7 0 0 97671.8 0 0 0 216000.4 155480 194992.1 0 84457.7 69817.7 0 52889.7 94111.5 0 0 0 101280.2 0 0 293486.8 99225.8 72992.3 363442 0 198620.1 0 87147.5 0 0 94864.1 440827.4 0 0 135546.4 83636.6 114708.4 0 130259.9 0 107966.4 103000.6 0 0 0 0 0 0 0 0 338360.7 0 0 0 118316.2 0 78162.4 0 119899.6 86150.7 81461.8 0 104695.4 0 83968.2 0 0 0 0 0 0 99924.2 84723 107975.5 119009.3 123579.3 118195.1 193268.1 134530.9 87469.2 0 0 183916.5 125066.2 188249.2 96319.7 113208.3 119492.9 148379 137218.8 101847.7 97527.7 100913.7 170107.2 0 91590.4 130947.8 228002 184693.9 125608.7 0 115808.8 194232 247402.1 133917.8 694143.6 0 0 149441.8 101384.5 86536.3 0 0 0 0 0 938.5257_194.3 - - - - - 938.5257 194.3 4 938.5357_197.6 0 368938.9 762888.6 616708.6 715401.8 441237.7 803587 549301.7 719546.2 864799.7 425135.1 1241115.6 312314.8 334590.8 277813.3 949104.6 271654.1 484239.9 267205.7 562832.4 445495.3 287848.7 280957.9 361143.5 387487.2 421328.3 570754.8 366553.8 505311.4 618536.5 331222.9 542386.1 414667.8 461197.4 405349.5 403968.2 523164.6 421732.1 790938.3 671547.4 776223 1052579.1 605144.6 524660.7 604339.6 881830.9 601410 673197.7 443071.3 430526.2 374864.3 312941.4 430686.3 366038.6 825620.5 273122.2 407177.5 529612.1 291651.1 387468.4 431426.2 652012.8 298833.7 775624.1 466610.6 251859 813421.5 1040450.1 433207.9 561236.1 926136.9 1005110.9 375013.9 270675.4 227543.7 309268.9 409871.6 405605.3 392932 707427.4 639305.5 423208.7 714028.5 542478.2 680071.4 747795.1 750431.7 501737.1 706113.2 707049.7 506255.3 551563 382234.1 795927.1 914298.9 494048.5 857599.5 621663.2 301653.8 484897.7 248713.4 355683.4 448937.4 577675.9 853882.7 322288.7 657157.2 492414.3 866676.1 558399.2 1067894.8 548027.9 1009411.3 804549.8 728266.2 465486.4 594490.2 790304.3 563376.2 293915.7 288296.2 564677.7 618061.6 126573.5 319979.2 284148.2 0 497587.8 470416.1 648113.4 920632.8 407878.4 317340.6 365090.5 714643.9 695815.7 663196.4 586929.8 829892.5 400132.6 478584.1 412080 867018.4 627236.7 301715.3 442931.2 554877.2 445221.7 328968.2 492990.7 425056.7 616079.8 257420.5 646772.1 739569.3 479584.9 568206.1 332298 474694.9 266387.3 223095.4 426342.8 407274.6 516532.5 763589.9 205730.8 164069.7 608698.4 660911.2 918677.4 346923.2 430850.1 393163.4 259005.8 532238.4 698406.1 867175.9 726040 351442.3 844097.2 719329.4 827006.7 744285.6 857859 522235.3 808281.6 383146.2 359107.6 816172.8 423438.1 371847.2 295743.3 735595.7 671820.4 910131.8 827838 606984.9 498718.6 647601 283761.1 373307.9 144628.4 494508.2 723787.1 427655.7 479046.7 312178.9 693769.4 750221.1 737333.5 543440.8 594497.3 730031.5 1250521.2 414591.3 444842.1 540744.7 872373.6 886079.6 685285.4 497755.8 461851.4 319043.9 478239 259196.4 466955.2 454995.9 394806.4 735992.7 884101.8 858667.7 618093.7 305891.6 653692.3 317592.1 620157.6 893926 348558.2 568218.6 432002.8 560190.6 470733.1 681017.3 357954.3 641552.2 340620.3 620758 938.5357_197.6 - - - - - 938.5357 197.6 4 938.6335_213.4 194779.7 252603 223499.6 361263.8 174791 285111.4 171794.7 209061.9 255335.7 169053.5 81819.6 146902.3 140745.6 271655.1 175367.8 131351.4 332383.1 162129.6 266736.2 325332 106489.9 240822.8 205639.1 613007.7 190988.5 185693.3 354220.6 478644.5 240648.8 78713.3 70886.4 109452.6 57453.2 10451.4 1064012.7 656317.8 99161.3 186509.3 92454.3 50210.9 436198.1 45686.8 242176 19602.7 105762.9 160605.8 64054.8 0 901496.7 0 0 228410.8 1307753.3 0 192522.1 110282.2 122216.7 111027.3 132364.3 132297.4 0 163210.1 100796.1 148011.1 0 121347.5 372160.2 93900.4 0 0 195154.8 233459.3 0 0 0 101297.5 0 157048.8 0 0 0 473834.1 0 0 0 0 0 0 0 0 525332.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118720.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832288.7 0 0 0 51839.9 0 0 0 0 0 0 104993.5 55546.7 0 0 0 0 340993.8 0 0 0 0 0 0 0 0 0 0 137982.1 327069 174522.3 300426.7 291989.4 190042.4 62078.5 12594 109539.6 351030.2 593006.7 145542.5 569202.6 569728.9 270894.6 56326.5 0 154509.1 139047.8 195894.9 258534 0 14892.1 22585.2 0 323177.1 0 35350.9 132439 0 24443.3 0 0 234990 223501.9 65848.2 0 1298450.9 118597.7 259524.8 193582.8 3404 0 474526.1 95110.6 30670.3 0 0 0 0 0 0 323921.4 0 0 0 0 0 0 0 86181.2 0 0 0 0 65187.4 75203.4 0 0 0 0 0 0 0 221739.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506761 0 938.6335_213.4 - - - - - 938.6335 213.4 4 939.5376_192.3 0 0 465152.8 0 196843.8 354638.6 231217.4 235182.3 220399 245183.4 0 253479.9 81999.3 50979.9 0 327167 0 233628.9 0 306380.8 107761.4 161417.1 232971.3 432632.2 0 0 0 0 506107.7 0 181851.5 203606.4 0 497749.1 349099.5 0 214700.3 209713 283495.3 230878.7 193449 277990.6 285997.2 254946.8 0 203054.2 215798.3 276190.3 0 272286.3 225750.6 158823.1 0 302776.6 262816.3 423309.2 242935.6 0 157111.9 237048.1 0 556853.5 0 213047.5 343264 0 301709.4 242881.7 0 306669.6 0 232815.7 178477.6 0 327576.9 148530.2 148035.6 156662 170465 237140 159577.9 188740.4 0 186630.1 339083.1 190505.1 155872.9 402231.1 386774.8 370142.9 576964.2 353237.5 191681.6 211639.2 220180.7 250437.6 208179.2 138762.4 132462.2 0 0 112844.9 50375.9 433900.8 243136.6 146858.7 375196.6 366652.9 226931.2 477882 286481.3 441070.4 229459.5 202198.3 241487.6 353278.1 210265.7 0 217873.7 393147.8 42941.9 232146.6 119776.4 98383 196696.4 415644.8 0 242588.3 277672.1 259124 220842.8 331125.7 289759.4 186901.3 317488.7 251387.6 268381 180199.3 439466.8 77608 469943.8 473256.3 330700.5 318865.3 335578.3 226246.2 243207.2 222116.4 308897.1 198698.8 0 0 247779.5 418153.5 303642.4 153743.2 442147.9 17559 319643.3 242802.5 203818.7 435701.6 152256.7 385890.7 0 192683.4 347664.3 426687.4 0 328333.6 416177 193784.4 455408 197448.4 0 271916.8 231692 0 321092.4 232077.1 0 0 0 0 235749.6 294952.1 0 0 303556.2 300597.5 195847.2 123646.8 0 337812.4 298480.5 76432.2 0 101455.9 147153.2 75743.2 257542.7 0 320930.2 253189.8 215000.3 211565.2 79539.6 300378.3 110407.5 290043.5 389029.7 79962.1 324559.3 206601.9 488037.7 284142.2 255918.5 228555.8 315484.7 386088.5 483742.7 178500.4 197813.3 209772.7 526979.4 171186.4 220832.8 359098.4 436836.6 398455 497961.5 264211.4 234926.2 429290.3 183187.5 285641.8 222037 0 363664.6 110253.2 224386 294450.4 253085 177278.6 182836.6 0 211393.2 939.5376_192.3 C11986 Megalomicin B;4-Acetylmegalomycin A M+Na-2H Unique NA 939.5376 192.3 4 940.6821_276.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486848.2 0 0 0 0 0 0 0 0 0 0 0 0 0 185199.7 42054.1 0 0 0 0 263298.2 0 0 0 117694.9 119915.3 0 210047.1 0 0 660345.2 287201.2 561119.5 39381.8 0 960440.4 195182 243706.6 278118.1 214162.5 47793.5 229079.7 111512.2 259010.8 200092.3 901145.1 148492.6 17761 630122.1 114736.8 119308.5 76726.9 0 185778.7 168827.8 321817.6 244116.4 633518.2 116486.8 152850.4 131007.8 1300866.8 32998 786475.1 190303 404266.4 491581.8 128254.6 162898 221279.8 283463.9 536156.3 82832.8 627008.8 0 0 0 0 0 0 0 0 17681.5 201995.4 404611.2 49208.3 1087798.4 877550.6 519078.1 243004.5 350092.3 192114.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370094.9 0 0 0 51681 19594.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370159.1 190175 565886.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 940.6821_276.9 - - - - - 940.6821 276.9 4 941.2087_38.9 0 0 1519683.9 1685046.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2766278 2269570.8 0 0 0 0 0 0 0 0 0 0 0 0 1513154.5 0 0 0 0 0 0 0 0 940945.3 1014280.9 1535675.7 1567869.8 2882596.9 2865168.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2432868 2508441.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222683.5 0 0 1776484.1 1979915.1 1616472.2 1802552.2 2406226 2359579.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1853557.9 0 0 376964.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943499.8 2314472.8 2577436.2 1047138.1 2213540.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2446052.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203879.2 0 1663339.4 1814896.3 2269063.7 2258210.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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31293.3 1110393 577433.7 48216.5 250114.5 527182.8 158506.2 167610.4 0 158787.8 46393.7 81454.5 184149.2 614751.6 59974.5 46742.7 347169.5 422934.9 45995 96235 93081.7 109472.5 0 26579.1 371868.8 156633.9 763292.7 149815 46674 90465.8 257082 0 0 0 0 138902.9 135143.9 49020.1 0 7661.2 117391 750928.7 387052.3 58691.8 42469.8 41688.2 4362.4 56599.1 52812.6 286444.5 0 310694.8 449486.5 480832.3 411742.6 0 335694 0 144944.8 68737 145740.1 109366.8 705954.8 470873.2 70686.9 158377 0 397264 783087.4 0 418754.5 0 171817.8 20.5 57178.5 673142.9 159105.7 56982.3 124889.1 197077.8 87857.7 0 0 679050.4 0 0 200487.3 252343 51885.3 456111.5 20968 265434.4 87166.2 50000.2 73517.8 98590.1 148944.6 761524.6 740633.7 153044.2 349850.1 0 449022 130157.7 0 167894 50497.8 0 0 568754.2 0 230837 71615.6 188781.7 890603 47246 54177.7 248309.4 84798.3 0 0 2413.8 0 196275.7 517308.7 49312.7 361604.3 0 78260.3 0 52324.3 199603.9 942.0151_18.9 - - - - - 942.0151 18.9 4 943.0154_18.9 0 0 81412.5 922129.5 0 249805.2 220837.8 93059.4 14926.9 19748.8 199771.7 315333.1 109323.7 49436.7 200492.4 115686.9 383413.6 42221.7 1004977.6 357646.9 184687.5 1067895.4 408377.8 368686.4 123686.7 219886.7 712304 421586.8 168537 286301.6 350640.3 256834.8 59940.6 60704.8 102714.5 214083.4 20060.7 0 1158325.3 53942.5 934.3 763743.6 123980.1 0 520108.4 0 277274.5 28040.6 0 650931.6 0 0 0 0 64268.3 871478.7 697179.6 102992.3 36528 277676.3 150714.6 0 276828.4 0 540645.3 369919.6 61971.2 109434.2 202999.6 0 0 38322.4 885638.2 65075.2 0 0 847253.4 33191.3 0 0 1370120.4 288418.7 32464.3 307727.7 169518.9 92784.3 246495.3 63285.8 216609.9 51097.6 0 26337.9 30142.8 51195.2 32121 515535.7 783743.1 138299.1 0 0 0 0 0 83559.9 217779.1 573654.5 133712.6 293555 110821 323495.7 179187.2 532399.1 93854.9 0 141979.2 146693.6 211710.6 128832.7 0 0 0 154505.4 111191.7 592333.6 0 147157.3 93368.2 105944.8 155078.3 117651.5 884470.8 122337.8 160873.7 226434.9 152422.7 655161 126951.4 0 175944.5 225536.7 127403.1 0 134995.6 304075 99501.5 1845284.5 0 0 0 397083.9 0 0 327309.8 542350.2 204575.9 72706.4 46064.9 761749.3 5023.7 537678.9 176228.7 286392.9 270664.9 209390.2 753289.8 109367.3 0 155983.2 113412.8 269289.7 0 91239.6 275409.6 8181.9 36340.2 109254.3 89422.2 57008.2 99020.8 59195.9 111811.1 4942.2 366884 66024.5 198303.6 730110.6 289343.6 114531.6 0 74362.5 0 1303544.3 0 124754.9 544022.2 625564.9 0 0 1236339.1 0 0 1365084.1 0 24134.6 88367.9 132731.7 50264 586580.9 88537.5 282130.9 235245.5 273601.2 190139.1 83233.6 91612.5 80780.9 94492.8 111977.7 217707.6 304102 226949.1 0 1233077.4 0 282949.5 110692.9 624914 81373.9 79302.8 163067.7 529829.3 868981.8 83168 88692.4 0 38322.1 471766.4 0 36659.3 110414.6 178894.6 923376.7 0 252699.4 0 0 0 943.0154_18.9 - - - - - 943.0154 18.9 4 944.0124_19 259228.1 298636 106080.1 110366.7 207804.1 400410.5 286201.4 612848.5 119977.3 138322.2 273288.1 1257579.2 227380.7 772722.9 182711 254628 251977.9 160292.4 1025737.1 374628.3 316851.4 115931.8 284188.2 250061.3 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947.6028_206.1 C04574;C19852 di-transpoly-cis-Undecaprenyl diphosphate;Undecaprenyl diphosphate;Bactoprenyl diphosphate;ditransoctacis-Undecaprenyl diphosphate;tritransheptacis-Undecaprenyl diphosphate M+Na-2H;M+Na-2H Multiple NA;NA 947.6028 206.1 4;4 947.623_217.4 0 711178.4 828684.2 0 527103 351638.2 193414.2 0 418455.2 0 0 410123.2 0 0 0 530529.5 0 0 0 0 0 0 177574.7 139060.3 0 0 1054538.7 193574.9 0 487155.2 209616.3 581892.7 323593.3 906742.9 0 0 0 0 193953.1 0 418087.4 0 404880.1 0 803383.7 0 0 432754.8 266084.8 0 0 322379.2 0 106592 0 0 0 0 0 338931.5 0 0 0 0 0 552636.1 416630.6 0 885597.5 0 0 0 593031.4 0 0 690599.1 0 0 0 242959.8 0 125028.3 372004.3 759423.1 0 0 0 444908 0 329169.1 0 0 479529.1 0 854851 0 620160.6 1029469.7 0 183068.6 0 0 0 341628.6 1137247.6 312258.2 298057.8 665781.1 315659.9 499991.9 0 692651 298203.5 1542290 256537.3 418266.9 288473.2 323670.5 303630 330779.7 558484.5 284078.9 309526.5 0 286542.7 455374.1 615911.5 362536 442637.6 342115.6 381102.1 376411.8 334961.4 648755.2 289629.1 322976.2 428220.1 0 366573 404260.6 332681.4 284012.6 562287.6 472334.4 0 295338 0 0 986962 0 1327113.4 603251.1 640834.8 564918.1 349389.1 377945.5 276602.8 581064.8 345679.7 382322.8 516324.8 370245.9 503782.1 259707 395305.4 251633.2 714605.7 289802.3 252530.1 223909.8 336083.3 205333.7 526115.2 717003.9 477697.2 429058.2 72335.5 625598.8 334720.4 718518.3 200392.5 292867.6 554532.4 327446.5 924701 308459.8 533300.8 387103.4 1089103.4 334490.4 528219.7 339008.8 0 200270.3 738356.9 429340.4 283267.2 0 548088.5 371939.1 334994.7 841726.7 554348.3 1064231 399176.8 1110057.7 464164.9 401108.9 269776.5 183820.8 555432.3 821662.8 165357 569486.7 410112.8 254169 88680.6 0 294991.4 315303 231312.8 298716.7 417861.3 356118 92779.8 481826.2 739756.2 434378.2 213975.8 806640.1 312907.1 371661.2 303697 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896319.3 215293.1 119430.2 558665 1009799.6 454321.7 1021426.7 225245.2 275963.9 0 463430 380960.4 220030.4 623720.7 0 0 670240.5 601130.7 268117 215800.9 133388.6 506639.9 219510.8 896082.1 212481.8 205022.4 224666.3 0 137292.8 509840.9 321657.7 877688.2 160256.4 121516.9 595617.3 291151 594219.7 1344057.9 2389934.8 0 0 2787256.8 0 242235 536773.5 211667.8 325708.7 300980.4 286114.7 368507 737605.1 326486.6 803088.7 1040548.1 393776.1 386471.9 409555.9 303578 407986.4 419735.6 261183.8 630337.1 744432 131540.3 215984.3 598813.3 0 216594.3 330013.6 299489.4 270041 988714.9 504268.9 198098.9 451853.9 247483.3 330329.5 0 350603.4 482994 281918.7 234040.2 147625 239613.3 203960.3 742054.8 0 0 0 0 274261.7 0 252565.6 305827.4 864442.9 931782.9 470572 716759.6 227347.2 540267.5 58758.8 446724.9 478096.1 448968.4 639143.4 463239.4 285389.8 470257.2 328168.7 596871.9 392804.5 681427.2 1352564.4 321082.3 431599 505088.4 538313.9 578652 0 319475.9 1006773.3 998267.6 307522.3 150829.4 890998.2 274309 98718 175450.6 305498.4 484892.6 371929.1 1932229 155953.3 251684 314942.4 233056.8 51311 88970.4 366648.4 0 1945525.6 0 483476.9 879092.4 244901.2 321347.1 279926.2 500300.3 312022.8 314359 284916.5 875486.8 609836.7 307026.8 487142.8 277836 184457.6 202982.2 772004.1 334068.4 186293.6 386213.2 0 0 1297375.5 996102 1759443.1 396059.4 199004.9 154435.6 447839 199412.2 300014.7 621229.3 0 304730.5 233478.4 252700.6 321453 390502 378899.7 225185.7 276396.1 0 220555.9 155475.7 275223.4 980.0132_19 - - - - - 980.0132 19 4 980.3358_19.1 837422.2 0 0 0 578469 20540.6 0 454030.3 344567 0 279815 0 423311.1 421072.4 307582.5 34846 1176590 236648.8 0 367313.8 297176.6 90905.5 0 272379 137564.3 0 0 0 24542.9 914369.3 186554.7 40797.7 234027.8 156510.5 190071.5 11901.9 76207.7 40288.2 200959.2 502770.4 344894.8 0 679300.6 337220.1 259053 435578.3 109804.4 232434.7 271188.6 0 0 0 0 0 0 0 273894 349050.6 0 0 610207 821632.1 104258.6 191076.1 67634.3 147723.7 0 142932.7 152548.8 0 0 742766.6 0 286799.2 0 0 108407.6 91778.1 0 699279 161633.8 53926.2 173170.4 170541.7 1298993.8 161798.1 355472.7 39584.6 222878.1 194470.8 147180.6 371387.6 342302.7 258907.2 69381.1 0 121507.2 0 0 0 0 0 0 234060.1 313877.1 0 0 453028.1 241661.5 60403.8 1342988.5 398003.1 132776.7 234445 0 232532.8 376767.6 203269.5 0 345945.9 140111.4 296651.2 103515.1 0 157294.2 205115.5 287942.5 1068126.6 62848.2 0 129091.1 0 0 335260.7 241280.3 0 0 0 76008.8 207575 0 54750.4 0 111755.3 254554 149258.5 0 0 0 0 0 58728.1 30158.1 47651.4 0 57343.2 131754.9 0 0 312425.3 718512.7 546230.5 345785.1 521201.9 77643.3 368990.7 0 81231.2 512597.1 364284.5 487218.9 80766.8 125613.6 0 62813.3 87146.9 504503 1147990.3 565867.8 316146 677646.3 0 0 0 232871.2 318980.4 104729.7 87997 154490.2 209572.5 0 138396.3 150144 0 439148.7 178147.3 0 0 0 0 0 0 0 113967 0 0 120698.6 134458.9 174002.3 184264.1 310405.3 145484.2 388627 361370.6 181787.6 195180.2 0 0 144782.9 144319.4 278195 295317.4 0 0 173985.8 0 140492.3 170022.2 930038.1 200499.1 233672.4 0 119342.2 164897.8 0 171008.5 104255.2 0 783186 268956.4 164646.5 0 0 0 474304 1409475.5 176693.1 980.3358_19.1 - - - - - 980.3358 19.1 4 980.604_191 256124.6 0 0 779268.2 0 141196.9 100429.6 78202.3 0 0 0 526.4 0 33251.4 49529.8 20943.8 0 395246.4 0 206146.3 0 0 825.4 0 74273.6 355123 207091.1 0 1106892.7 0 0 64346.4 0 0 372268.8 0 0 431512.6 177507.1 354549.8 0 120741 0 201137.8 0 70425.1 113819.8 58227.1 274106.9 246864.4 191765.6 140708.9 137181.7 63848.8 209279.2 660038.7 0 0 0 43135.7 125127.5 200433.6 535758.5 12712.8 324467.6 0 0 0 0 0 184571.8 0 0 0 188182.9 192166.9 0 0 0 0 0 0 0 0 0 53130.1 0 0 0 0 467020.7 0 102763.6 0 0 0 0 262354.1 0 63158 133362.2 167483.8 95135.1 0 0 0 105786.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175418.6 0 185920.7 0 0 0 0 680106.9 0 151395 217302 0 0 38368.7 0 0 0 277444.2 0 0 0 76725 214005.8 351669.5 104621.3 0 156149.5 496480.9 0 0 0 0 0 0 0 0 2243527.7 0 70121 0 0 0 0 0 0 0 0 0 0 0 81638.9 0 0 0 71365.5 0 68872 0 0 0 0 0 49465.5 71074.1 0 0 0 53326.5 0 0 0 0 76844.9 94450.5 46419 156481.6 109972.4 0 0 0 0 0 0 0 0 0 0 0 0 0 336465.5 189503.8 0 0 0 0 0 0 0 0 0 0 99507.8 0 152417 0 0 0 0 0 239044.3 0 0 0 0 0 0 302610.3 0 0 0 0 0 0 980.604_191 - - - - - 980.604 191 4 980.6787_18.9 0 69904.1 58656.7 170197.2 1252825.6 279844.8 1028873.8 273512.9 940951.8 0 271947.8 369330.3 88057.8 1033070.7 135595 163248.2 129026.1 566318.6 99000.5 743780.4 1003355 765109.8 275535.9 248659 233509.2 245598.1 631829.2 333337.7 222227 1218136 100995.2 193720.2 223751.7 545689.8 627017.1 193122.2 912452.3 283131.8 73049.3 285750 171486.3 502836.6 750774 142269.2 180351 337499.1 870416.6 124365.7 171344.1 0 375144 0 0 0 503192.5 286927.7 331105.8 333144.1 327385.2 256207.6 574776.1 290642.8 275193.9 123134.9 246072.6 266097 823009.1 612600.3 295674.3 602849 2039477.3 319854.6 343521.5 207355.4 0 0 937980.2 607065.4 257940.2 1220796.2 175575.1 283142.7 346414 240518.2 332077.5 1039427.4 486989.7 140814.1 549741 459330.1 215448.3 232480.9 378213.6 205028.3 305619.8 224137.8 236772.8 95492.4 0 0 0 2272103.2 0 305741.1 581247.3 1051480.6 448868.7 271232.7 756247.3 644387.1 295482.6 209642.9 285862.8 285541.3 366441.1 305892.7 397825.1 263497.8 155039.6 205431.3 361923.4 293383.7 625847.4 246703.8 293605.2 278633.7 647872.7 204275.8 265038 389319.1 270496.4 363115.2 329815.7 447223.2 285303.4 221721.1 323905.3 0 388272.2 216545.1 278600.3 546477.3 243241.5 250006.1 243118.4 486654.2 0 0 0 1086719.7 206256.5 531024.4 178582.1 244796.4 265130.3 338202 273592.8 344433.8 207669.6 306673.6 194140 398096.9 307995.2 368458.8 423723.7 1829776.1 246128.4 352360.7 436817.1 687062.3 552833.5 411413.4 461999.6 170970.2 173750.9 38695.9 408281.7 256411 1590300.3 630223.9 590727.3 773804.7 150338.7 405343.7 316364.9 246758.4 391780.3 834493.1 317186.8 296583.9 236219.9 324018.6 251495.7 343363.8 247749.7 209607.2 278117.4 271652.2 284479.8 0 0 0 1308352 264740.4 427317.7 165778.1 265949.2 365986.2 695988.6 314045.9 115247.2 448186 421407.6 319170.8 476390.4 247516 765625.1 172415.7 333385.8 203919.1 238568.1 349680.8 0 0 217694.1 413182.3 818057 361744.8 328458 327923.8 363716.8 39931.1 1017905.7 236610.5 0 703696.9 286220.9 879183.3 139049.5 639873.4 372459.7 0 115857.5 94473.1 410395.4 0 1454967.9 980.6787_18.9 - - - - - 980.6787 18.9 4 981.0012_19 0 1350694 0 0 33551.8 0 0 0 276610.9 1308509 0 154307.6 113203.5 1101469.6 96185.1 63382.5 123377.5 0 0 292477.6 192170.7 449530.5 141373.6 153233.8 108012 244652.5 10324.3 272027.5 281127.2 662650.2 0 0 81430.2 0 0 62970.7 3158024.9 100867.1 750959.9 104562 0 32355.4 0 60735.7 0 9466.2 26213.5 13395.3 107500.7 138148.9 0 0 0 0 0 0 0 97063.1 122519.4 54369.5 54704.2 347400.9 0 0 0 41727.1 111413.6 108145.4 196345 0 25351.5 3362775.9 815485 89307.8 0 0 0 0 63380.8 0 63510 47127.8 838829.1 194061.6 0 0 0 0 72540.7 84019.6 0 138213.9 103960 42253.4 0 0 0 0 748487.1 0 0 0 0 133224.9 125831.2 101083.2 0 132264.2 108354.3 239471.9 155516 73363.7 0 0 106429.2 173109.1 229597 4150321.3 112537.9 135479.7 1976986.9 139419.8 100826.9 0 127867.5 918027.7 0 123915.4 118448.4 137080.5 72078.2 100539.4 140670.9 114232.7 103430.5 71571.9 696064.8 0 245170.1 98287 392054.6 120235.1 0 111767.3 110520.3 158706.5 0 0 0 0 0 148909.9 227792.8 142038.1 0 27834.4 57852.2 16131 258858.7 0 266941.7 142446 222493.6 657831.7 0 0 145401.5 52224.8 170415 571797.2 814188.1 0 330243.8 2279895.5 229530.5 10148 156666.7 0 346877.4 0 425531.8 248656.7 323956.3 315787.9 22077.1 198661.9 812951.7 446922.5 257352 603796.3 0 17396.8 250823.1 326044.4 210551.2 6347.9 0 0 0 0 0 0 299576.6 0 58023.5 0 235366.4 167714.2 189987.4 134993.6 90574.1 153225.6 216327.8 0 60043.4 0 20767.1 148934.1 152033.2 0 0 410225.3 0 0 66772.5 26169.9 221886.5 29040.3 987853.7 115071.1 68501.6 1736466.3 0 0 0 0 0 143032.5 1976910.2 144707.6 222422.3 123777.5 0 0 0 0 1344128.7 981.0012_19 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate 2M-H Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 981.0012 19 4 981.3443_18.9 0 0 101697 118341.6 1265486 352254.4 0 436730.6 275056.3 204426 833036 253644.9 294740.6 182021.8 214040.8 356885.7 232204.3 368653.8 269988.4 0 1799178.1 242143.2 134344.1 1225086.3 0 0 99193.5 204445.8 1115593.3 401673.7 252484.9 946843.6 1195085.6 161723.7 333061.2 172518.9 220554.9 361000.7 182467.3 176090.5 149678.5 97826.1 208756.1 159680.6 0 185272.3 342403.6 186138.5 224029.4 0 831168.9 0 0 0 127902.3 391723.4 222123.2 267509.2 447498.1 45505.4 271497.3 142287.2 1500525.6 0 355191.8 870075.8 393393.6 624567.4 510888.5 0 0 364638 176440.9 0 0 0 251541.7 236759.8 91737.8 461030.9 71990 437118.5 0 994519.5 207437.8 934598.7 94190.5 0 606089.5 249868.8 184169.8 93994.6 183273.4 0 195926.3 0 100138.9 1751548.3 0 0 0 0 0 668389.7 139053.1 200876.1 388307 418522.9 422003.3 228532.6 226605.6 1575267.8 982454 445573.3 129047.8 267075.1 367721.6 191874.2 447923.9 298060.6 0 409246.2 469880.6 1860685.1 228986 200964.9 202396.3 0 600182 440798.5 125995.9 92034.9 775129.4 273999.8 73940 0 187858.1 0 74516.7 39038.8 179700.3 482025.7 338883.9 190101.1 234102.1 504697 0 0 0 0 5802 31032.5 407190 514005.6 815228.1 257754.9 602910.7 0 981282.4 332498.6 936119.4 165609.9 809017.5 497232.9 505050 233558.6 198193.5 579303.3 127294.6 309075.7 77280.1 859368.2 212876.9 0 2092329.2 323156.1 274747.8 0 1064343.8 231833.3 73053 288408.5 215581.2 238675.5 587610.4 800610.9 165859 307476.1 228574.8 128082.5 723502.4 164622.1 668524.4 276899.5 165558 161695.9 137875.5 0 183693.7 0 0 0 239408.3 189777.9 1004729.3 241285.4 293872.3 397634.3 227239.6 310782.1 288920.4 308924.6 370581 228901.1 332308 252894.2 190808.8 82205.6 319364.7 590458.3 490693.4 230983.4 0 0 2283086.5 307072.6 322603.2 302225.1 290802.6 273375.5 191914.6 0 231457.4 1238911.8 0 257276.4 394119.5 189150 387986.9 236609 209928.2 367969.9 137849 0 0 1053097.4 470610.3 981.3443_18.9 C11813;C11814 Demethylalangiside;Demethylisoalangiside 2M-H;2M-H Multiple NA;NA 981.3443 18.9 4;4 981.667_19 0 0 0 0 111531.7 84432.9 109522.9 155882.3 358103.7 0 0 262675.7 703912.4 43851.4 308030.8 149243.2 79285.7 492192.6 398612.3 171731.1 227757.7 121319.8 495986.7 421075.1 119156.9 0 30063.8 426638.5 153480.2 369351.9 130471.9 183331.8 211294.9 313477.5 276076.4 118042.7 102536.1 155451.3 217138.6 192506.7 135087.9 125550.1 0 107129.7 64886.3 860591.6 726899.2 112388.2 161783.4 487910.4 0 0 0 0 97070.7 130371.7 177698.4 309337 199622.9 0 770059.9 110937.1 0 309622.7 218922.8 282825.9 220014.1 147608.5 338354.6 469961.8 180766.8 557573.1 36156.3 442431.2 0 0 0 147844 131094.6 0 0 189501.8 809109.4 121868.4 135574.5 0 261623.4 0 93407.2 85514.3 598491 286392.2 138235 75199.6 147514.3 136330.3 96185.3 0 0 0 0 0 0 161059.1 458174.3 0 291430.3 230825.5 0 695563.9 231027.1 187094.5 0 186411.9 157696 156465.5 183948.5 121978 121659.7 151349.5 0 150965.2 210177.1 1018055.6 152706.1 162850.8 451627.8 0 470633.5 153644.5 158614.1 128290.3 151839.5 175424.2 192233.4 197860.7 215051.3 0 243036.8 97720.8 147342.4 114144.3 811739.3 295692.2 123945.1 211110.9 0 0 0 0 126007.8 162165.7 84962.2 116836.9 0 278845.2 165665.9 1077481.2 714612.9 181941 264902.7 121685.4 154094.6 523305.8 273542.5 149376.1 165638.2 158069.5 467048.6 455673.7 146833.5 216583.1 202300.3 230185.3 143704.3 551322.2 142124.8 316848.9 99220.5 144565.8 249577.4 121016.6 195929.3 162297.2 147786 160362.8 209326.3 119783 201545.1 516196 404750.9 144826.9 170654.2 158382.9 224816.3 124062 0 0 0 0 578230.7 0 190362.4 154921.1 126873.4 188835.3 100023.4 206254.1 139916.4 198163.7 154853.8 205845.9 142170.5 92907.1 178572.2 102892.5 568130.7 0 151566.6 569397.7 165979.4 211068.7 0 0 496341.5 0 152115.5 139994.6 203491.5 229044.6 111133.5 34187.8 835663.3 112613.6 0 212298.1 0 228385.7 206463.4 214545.8 0 253128.5 807349.9 0 287999 0 0 981.667_19 - - - - - 981.667 19 4 982.0096_18.9 0 967445.3 0 135970.1 0 223750.1 0 118616.7 103152.8 0 0 208251.4 453555.4 0 363141 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13279211.6 20924622.4 5123721.6 20264600.2 18445444 20549607.9 9701579.8 10904155.9 24079993.8 17860910 11861699.6 7154525.8 13354457.3 12693341.1 13282620.8 2104315.9 9813181 13558998.9 14861587.4 10948989.2 6392383.4 11862108.7 13006983.9 11650081 5985184.9 14075644.6 11270008.3 19749605.2 17301090.3 9691803.5 10844736.7 12597181.1 10115360.2 8836278.3 13344167.4 10047901.6 12885810.5 16392944 7827659.7 13247093.6 10826906.9 21191780.6 12924951.8 12804002.7 10447753.4 18218890.3 15351776.4 9920526.9 9115697.9 16856671.4 14600490 10867371 8850338 16003052.5 11894173.9 25745905.7 15250886.2 13144153.3 16220854.9 3299113.6 18351741.9 109160.5 18881091.4 16434836.3 18786143.3 1838827.9 15119635.5 12872421.6 10344180.2 9541215 8903475.5 12050153.2 1062.8086_252.2 - - - - - 1062.8086 252.2 4 1063.5968_199.3 0 363530.9 0 352497.5 0 586406.3 558089.3 372217.8 537297.4 483892.3 765087.9 418283.5 0 506018.3 530410.2 297257.7 1141667.7 340106.8 1404171.7 0 486680.3 0 387186.5 631001.6 592188.6 0 0 1181484.8 855096.8 627221.3 0 617717.2 361420 399693.1 339490.5 395248.8 0 636789.4 602631.2 283474.5 0 0 0 380573.7 661017.7 325942.1 1548205.5 528566.4 299758.3 0 0 0 356628.7 413915.2 372370.8 877310.2 282695.5 667527.6 0 0 600966 355121.2 492752.3 571991.8 781017.6 1614883.3 0 450445.4 0 289433.6 673358.9 325513.6 0 0 0 0 434168.2 440404.7 0 0 819871.8 1419859.3 0 0 649673.6 339174.3 0 306092.2 0 0 569324.7 0 370027.2 0 0 466661.7 0 512099.6 0 299423.7 0 238042.9 0 0 0 0 293177.5 0 502791.8 432357.8 0 741595.8 0 656437 470958.8 315120.9 0 0 0 0 0 0 639710.7 0 0 0 826053.7 425725.3 395625.3 0 331599 0 1165226.3 718164.6 0 0 0 0 0 507773.6 874048.3 254531.3 0 0 0 401844.4 357181.7 0 0 0 0 0 0 0 406124.8 0 0 530621 0 0 0 0 0 0 0 0 0 0 0 1389570.1 0 756380.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 796442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1063.5968_199.3 C05468;C08801;C09185 5beta-Cyprinolsulfate;Cucurbitacin J;Simplexin 2M-H;2M-H;2M-H Multiple InChIKey=KAOLEMQCYWHOJQ-UQACNIHJSA-N;NA;NA 1063.5968 199.3 4;4;4 1063.6667_218 0 0 0 0 383702.5 0 26513.1 0 0 0 0 0 452421 115695.8 0 64730.4 0 0 0 63827.3 0 0 0 0 0 0 598156.2 624322.1 0 0 0 257155.7 0 0 0 0 0 0 0 0 0 0 0 19675 0 1005577.5 0 185491 133193.2 0 0 0 150525.1 0 0 1065993.2 0 0 0 0 0 0 0 0 222579.9 0 0 0 0 0 0 0 0 0 0 302003.6 70118.1 127437.8 0 0 183113.9 0 0 0 0 32501.5 750956.1 295987.9 0 0 0 0 0 140936.1 0 0 0 0 0 161583.5 401650.6 0 0 92007.9 0 0 0 0 0 0 189179.6 0 0 0 147084.9 0 140802.2 0 292042.9 141145.5 206077.2 0 370675.1 208155.1 0 0 0 128446.2 0 128070.4 0 0 0 0 0 0 0 0 0 190287.4 0 0 1002000.8 336941.3 0 0 0 0 0 174756.7 0 0 0 0 0 0 123940.7 104663.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364132.1 0 497681.7 0 0 0 263323.3 0 0 0 0 0 0 0 0 107273.3 0 0 0 0 0 0 0 0 0 0 0 94956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222060.4 67506.7 833806.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1063.6667_218 - - - - - 1063.6667 218 4 1063.6852_222.3 2201295.3 1601734.9 2164561.1 2086979.5 401703 750657.6 950527.2 1624311.7 1422986.1 3012525.2 734885.7 935707.8 692429.9 1594102 879736.9 746449.7 514195.3 756160.8 2645028.3 1068346.6 664667.5 1683469.7 1085467.6 834540.1 1194861 2715791.2 2616312.8 1769061.7 1785489.8 978925.2 644048.5 2071498.2 782175 560555.3 2173895.8 593386.7 1669931.3 953527.4 1787078 1294423 1303413.8 1292020.7 800066.8 959089 1779322.6 1289437.1 1090541.7 1635544.3 2543945.3 2526238.3 2593812.5 1692184.8 2157940.3 2071146 1464871.8 1548384 1139603.1 1422714.7 308714 609936.2 1877810.6 1087760.2 1456719.3 1368636.3 1865200.6 842908.5 1597228.2 418242.2 270038 419160.5 1032021 959896.5 793867.6 1367498.4 2437398.2 2431461.9 829450.7 837843.4 1542886.2 682593.8 2182178.7 579433.7 1400052.7 448467.7 1605447.6 3960951.3 1575154.4 1428772.5 948247.5 586364.3 1745529.4 2318534.8 1151723.9 1315724 752166.5 2562078.8 2156972.1 2350374.4 2189484.9 2074656 1934474.3 2186348.5 2165238.5 512305.3 1248790.7 1421790.7 1022533 2102690.1 770001.5 1901411.7 594720.7 1728169.6 669502.7 1394699.1 719200.7 1842159.6 1243962.6 554105.8 1362387.4 709261.5 1731446.5 687314.9 1305705.3 2458369.9 854402.6 1276800.4 2656370.1 1106269.4 1294228.6 1657246.2 1076604.3 941084.1 1505111.1 4654900 1900759.1 1142778.2 618271.6 0 568254.9 1054915.5 800866.4 1433857.1 1583139 1052752.2 1468867.2 2044218.2 2284481.4 2221052.6 1609914.9 1821596.5 3958709 1952289.6 727264.9 947381.3 840054.3 1244467.7 903290 730922 516524.1 1564454 3105266.6 1273765.9 713350.7 1052296.4 2083857.7 2098821.4 637622.6 1238222.2 1097953.4 918340.4 1031753.8 1378253.4 2260488.5 1954440.9 1861944.6 2274233.1 555416.8 3477654.8 936163.1 963662.7 1013734.2 1303507.2 674159.3 2152702.1 688974.4 1372440.1 1734865 1170823.9 2170463 668031.5 1666114.4 526164.3 945350.1 852601.3 2233675.7 1067002.9 2199558.3 1592292.1 1618320.7 1586395.3 1791581.8 1805391.6 1524901.6 1092244.4 931446.6 2878989.4 865366.8 1035226.8 1492402.2 590262 1159360.5 1275787.7 1136292.6 1346634.8 651467.4 1213270.2 1052955.8 969901.7 827490.2 1179470.9 1375003.8 696629.5 3827558.5 2414538.9 433588.2 1210492.1 939837.5 1130912.8 531403.7 1254087 1142340.1 2888295.1 1643801.2 460449 0 1070366.5 1216809.1 1544534.4 1661770.1 982966.5 1478729.3 947398.8 1325939.3 3210685.8 3041750.2 1549853.6 2789681.8 1063.6852_222.3 - - - - - 1063.6852 222.3 4 1063.8128_253.8 6310285.2 10882342 10231457.8 11390000.2 13794429.2 11287019.4 4852816.4 7220868.9 8088062.2 7477289.4 4342554.7 3778476.9 4304154.1 3811671.6 5481700.5 4566265.8 4725751.8 4921006.3 5878693.4 6378762.1 4473317 0 3935364.1 5533352.2 6579535.3 4100104.2 6250455.6 4668380.6 9535092.6 3966577.3 3962963.6 4035036.2 5455985.3 6682309.5 6021467 3900133.7 12563624.5 11623378.5 6893655.7 11937821.3 3499237.8 12935649.9 9881831.6 10386360 9421079.5 10138303.1 12077197.4 9727270.6 8555424.2 12303604.1 10062788.5 9709584.4 9999824.2 11962320.4 10888063.3 8653699.9 18047517 8555521.1 3030921 9412379.1 5144625.2 11173493 3822916.2 7607772.7 7076684.3 4906192.6 8058646.1 6515254.4 8811131.3 9695355.9 5933253.3 5018673 6576856.4 4622136.6 3217141.9 5597096 3772891.3 2227940 5577229.2 10674199.3 4475688.5 10465511.8 6117801.1 10172518.1 7382129.9 2062815.4 8224838.3 5575856.2 8951617.6 11497281.2 4340571.1 8204509.5 5660243.4 7901987.2 12108140.7 7649167.2 8763566.4 5675100.9 6343605 4561851.8 4863267.1 5463299.6 5789042.5 5233318.9 14307231.6 9818557 8673296.8 7465348.6 13385435.3 11430158.8 7220541.4 7620454.2 10412706.6 7725500.5 12697939.8 3878100.2 4925924.8 10898954.2 11515330.6 10824157.6 1180156 11216320.3 8720038.7 5498342.6 10651153 5319320.4 0 6465671.1 7606343.5 4275506.2 3388616.1 8012799.8 7845663.1 10727770.1 8454645.4 6667043.8 5749979.6 2668310.4 6511740.6 7443125.3 6283754.4 7831214.6 3025766.7 998672.5 7207384.8 10852846.9 8397388.8 8551873.2 6943906.4 5579978.2 4798366.9 7870949.1 7939844.6 5807178.8 1661890.5 8630434 3717943.2 11721737.4 7073123.8 11422440.2 9760233.5 5997976.2 9664225 11099471.1 4154084.2 9757272.8 16516172.1 5704488.8 8553638.7 9203215.9 8759997.1 5882598.8 5905490.4 3564906.8 5730258.9 7740083.2 10812222.5 3562999 8976791.3 11512710.4 11494837.2 6053263.1 4670045.1 13095916.9 7942011.4 6391588.3 3356491 6364089.6 7704474.8 7367172 1485970.4 4986662.2 8723822.5 9957100.6 6732603.3 2854856.6 6458930.8 9035680.8 7442682.9 2061541.7 7365024.1 5454154.9 10628982.3 11175318.7 4343560.2 5182552.5 7465251.6 5458227.7 4733216 7981750.2 3378469.5 8852175.5 11032979.4 4250179.5 6788308.3 5680051.4 0 6500762.7 9002726.1 3612453 9826027.2 10424573.3 5427328.2 5382743.3 10834144.9 10393857.7 6999467.8 4713353.6 10783095.7 6632152.9 15878855.3 10537354.9 7298387.6 9720053 0 10156222.4 0 6535078.7 8662204 8111889.7 0 7088390.3 9586811.6 4969142.4 7253637.6 6919571.1 9071505 1063.8128_253.8 C15908;C16340 Chlorobactene;beta-Isorenieratene 2M-H;2M-H Multiple NA;NA 1063.8128 253.8 4;4 1064.6867_220.7 698597.3 888135.5 673918.3 697800.7 191925.7 308634.6 382510.8 545036.6 659814.2 300255.1 232244.9 593152.1 232921 367137.3 336292.6 281307 178300.3 480512.6 426584.3 237544.8 214619.2 343488.9 310259.9 442232.8 273216 536430.8 727690.3 449662.2 347342.9 270929.7 155397.4 359035.6 218934.8 181944.9 0 197527.3 187703.4 276668.2 299883.3 226230.9 402535.7 251574.5 189421.2 0 531509.7 597598.9 295943 442148.6 1039307.9 397620.5 1766272.1 360085.8 649156.7 1263834.3 299361.6 295174.5 425885.7 591684.5 215974.9 259689.2 1011548.3 236989.5 284517.3 578769.6 385516.3 185723.1 317820.2 108331.1 83053 209031.8 217909.1 187119.2 185391.3 272845.8 948024 1008391.1 229266.1 229078.8 622702.6 175180.8 978406.3 288852.9 641789.4 204796 537562.8 406322.9 360085.8 292530 218654.4 210752.8 889760.8 485553.1 251798.2 598687.4 105750.5 472488 148775.1 502268.8 439828.1 865856.5 410306.7 447669.3 497212.2 119935 597776.1 483771.3 145461.8 543301.9 265145.5 255507.4 430471.5 375274.3 272707.3 698560.7 164690.4 267832.8 452378.5 241330.2 447483.6 305752.9 383867.7 275134.3 828660.4 831604 228442.9 272731.1 878233.3 216514.1 180461.9 577047.7 488652.2 162103.9 200836.3 476000 497218.3 228912.8 199159.4 0 312463.5 567404.5 155427.7 477452.8 528120.8 300536.4 224915.2 273981.9 1438646.9 1409568.7 321089 735758 748225.7 672452.7 327845.9 360362.7 213948.8 474082.6 439936.1 125839.3 0 177536.7 234630.3 252126.9 223360.6 0 934520 1577264.7 0 162769.2 208941.8 151084.7 0 320077.4 660597.9 944221.9 577081.6 297693 609604 254967.1 0 171399.1 370137.4 456032.8 0 254007.8 0 240317.8 470200.8 516324.1 187929.9 0 403207.3 462050.5 166364.9 356110 210879.8 448676.3 801785.8 0 317275.9 360418.4 413448 230841.8 152650 238019.7 0 476916.1 262219.2 47452 188420.5 0 275963.2 729304.7 60750 424959 199313.4 279548.1 0 310290.2 0 0 106174.9 0 264491.4 620272.4 0 386589.9 625631.9 394872.8 652089.2 491134 0 522277.5 0 0 0 675142.1 575271.2 818531.4 0 442441.4 898234.6 0 0 1256633.5 0 0 760019.4 1064.6867_220.7 - - - - - 1064.6867 220.7 4 1064.8232_263 7440382.9 9880768.2 6944166.3 7875895.5 10035561.4 7852491.5 2518583.8 9010307.8 11624499 8032535.7 2063209.7 2937550.1 7554958.7 578819.9 3439629 2797278.3 5506300.1 5260836.4 2644866.5 10443444.9 0 5523223.4 0 7586585.4 10170327.1 7858661 4176368 6046404.8 7019335 3510926.8 10417648.5 9015183.1 10788209.3 11195056.3 256434.7 7514644.1 7061385.9 5853812.2 2836567.9 1383748.5 123317.8 9979524.5 13546524 5937656.5 8792758.9 4707366.1 5998965.4 5416345 4485499.7 7701581.9 3441428.2 4978389.5 7403241.6 11981474.5 9138064.3 9428295.2 10764757.8 6467978.4 7812138.5 7478820.4 8054857.6 5898718 8695704.2 8156841.1 8557995.3 12294729 4639451.4 5439988.6 13825633.4 15358384.8 11935124.2 6636143.5 5884713 9480633.3 3543894.9 4425251.4 1270284.6 5267105.2 6955316 9101963.1 3318810.4 4880245.3 2184172.8 6622878.8 5407228.9 1122897.9 2246857.6 2742178.1 3786777.2 2824414.8 1303255.3 1866451.1 1825182.9 4231385.8 6168808.2 6218402.8 2981956.9 1432357.9 3906229.9 1121227.1 1155902.6 5992829 4095817.6 1914089.3 16673428.7 8380556 3916370.2 5859360.2 14172181.5 7903973.8 3751766.8 4587351.7 3983203.1 7273944.5 8668984.8 3416593.1 3326741.4 3660556.8 4914777.7 8507850.1 1247417 3320477.3 3837762.7 2273256.5 7151564.6 6931719.2 8730854.2 8817181.6 7497563.2 6347902.7 2077261.6 12131711.2 6819411.1 4650092.7 4589093.4 5189723.2 13400976.1 5679445.5 3712577.4 10024684.6 4186989.7 6391851 3740160.1 1756993 3840752.8 8588879.8 4495297.1 5135139.1 4473967.9 4325207.3 1919118.3 3275008 13494067 5699598.5 1753400.2 5668921.8 3767904.3 3298836.8 7132971.1 6785410.3 4105150.2 9116383.4 3620460.4 6424379.8 2443668.1 10008423.8 5169896.7 7682069.3 0 15010282.6 12047247.8 7090249.5 7575554.3 7851932.7 7560321.3 0 6114141.5 6717548.7 7170640.5 7020862.8 5788908.9 2844168.3 10478103.6 3479136.6 5244960.5 3175170 6389677.8 7997492.9 3103464.9 11844173 1132701 1613962.6 3214592.3 8933980.9 9775193.8 5141037.8 1280435.6 21296.6 3199706.5 3680169.3 4276594.8 7256889.3 5666773.3 3775016.2 3418776.8 3107678.4 8807399.9 2983518.5 2928353.5 7683755.4 7579639.8 4852831.2 9036692.2 8025354.7 9588699.5 10295026.2 21180844.2 8686804.3 3481954.8 5213669.2 5434017.7 4307552 2248879.9 3336287.8 7170528.4 2651143.4 2667744.5 3026429 6588508 0 10596218.4 8856590.4 3069235.9 3594829.7 2547575.5 4910795.9 2511029.5 5537944.8 8703831.8 8727017.3 0 6589912.4 3156866 5121395.6 2833480.5 5558073.3 10718902.5 1064.8232_263 - - - - - 1064.8232 263 4 1065.8282_270.3 3578055.3 4471464.7 5809275.3 5640964.9 5375173.4 6521915.8 2904962.4 3342803.3 1412139.2 3753418.6 1056033.8 910929.5 3102181.2 1660135.7 3641833.1 566257 2871057.1 3419493.4 4211471.7 3300893.3 900474.9 3354207.2 2283404.9 7361193.3 0 4723644.1 3217971.1 5325333.4 3531051 1101932.1 4718216.8 4545540.7 5503558.2 3118196.9 1859571.1 2822427.5 3908760.7 3074731.5 1596763.5 2879081.9 45517.2 3501383 4413086.9 2108904.7 3402046.2 2689044.5 1244591.7 2713030.4 1004136.2 3785260.8 2328083.9 1406277.3 2887180.1 4759085.6 6475554.3 5649677.3 5925432.6 5231057.9 4423783.7 4709364.4 4133752.4 5604046.3 2698170.2 7226494.4 5118845.6 5205855 2146504.1 1767539.9 4880182 4481196.9 4205967 3765391.2 4232540.4 3944605.1 2385021.4 2813048.2 1247011.6 1050718.5 2011888.5 2026995 2836427.3 2339249.1 2048306.6 2791319.5 3670959.2 1797973.7 2623621.9 1628080.8 1294870.2 1903889.9 1106309.6 2756853.5 1643086.4 2072965.6 2532121.8 1884979.8 2763942.4 2307399.5 908701.5 927139 1581011.4 2650512.1 4000696.2 1849870.3 5808198.4 2346894.6 3211499 3350978.8 1574666 3867863.8 2744752.2 3643515.4 2845219.2 1444805.1 4126901.7 4477641.2 2749525.1 3646741.5 2556621.2 2364615.2 506757.1 3861056.2 1649542.1 1099305.8 3629509.5 3340763.4 1888373.9 4508868.4 6073707 4537212.5 1957297.3 4932841.7 2802848.5 2689352.1 2726954 2057329.2 7025294.9 880183.1 6637733.3 4560992.8 1055334.7 5072611.5 830921.2 1024625.3 4911437.9 4387490.3 2228199.9 3927842.2 2403275.5 3627116.4 2131513.4 2968351.4 2074559.1 2139943.1 1389141.6 2921237.8 5996633.5 1210066 3187849.1 664847.7 0 4257549.1 841091.4 3060307.9 4086590.7 2418902.3 2434180.2 4686925 1071031.1 6698448.8 4645484.2 6266216.5 3644173 3146723.1 2957879.6 2269961.7 5444379.8 2860355.4 1902688.1 3724524.4 5603501.4 1962135.4 3242215.7 4936423.2 2565953.5 2166891.1 2093629.3 3576725.4 2014080.2 6187187.9 368664.8 1402357.6 4081391.8 1335821.7 5467448.8 3317246.7 2625631 2881298.2 3183526.7 1146236.2 4600257.1 4443561.9 3937594.6 5424097.3 1469094 2367590.6 4039718.4 1011329.2 1498678.3 3635344 3131316.5 2830715.4 5391209.5 1865487.7 4313381.8 2645978.2 6629339.2 2468640 3187137.7 1063316.7 1289187 0 2131958.8 1396760.8 3260879.4 5279200.1 4667098.8 1941175.4 5448773.3 2296555.3 6018636.3 4505113.9 2240583.2 2310477.3 0 3494744.8 826356.7 4140915.7 2478910.2 5897070 1637921.9 1468956 2633215.8 0 4549639.6 2408555.9 1604931.3 1065.8282_270.3 - - - - - 1065.8282 270.3 4 1066.8392_276 5945157.6 3718961.1 5364846.6 4147304.3 5582866.7 4175271.2 1742539.1 3527284.6 4073892.9 3316582.1 2533473.5 3278769.1 4388634.1 2165204.7 4192703.6 3127284.5 4656424.5 3347113.8 5883648.3 8215866.1 5559878.6 4281057.8 3588664.7 7436788 11126341.5 3828282.4 5159319.3 7078262.1 5827900.7 3229889.2 7488648.4 5378569.9 7060765.5 11535740.2 6036678.2 3862089.1 5351603.7 5384219.3 3221516.6 7159276.7 637615 5280401 8194930.6 6335372.4 4771051.7 1597838.2 5525037.7 3324618.3 4726986.6 4927380.6 4035700.9 3348983.7 6281716.5 4465783.9 3400524.4 4050818.5 5889714.7 8211810.6 6899924.9 6884856.7 5363807.1 7780953.2 4231727.8 3705870.1 4196878.3 8208331.4 1975378.8 5087201.6 6816632.3 8928768.8 8403286.2 6548566.9 5079426.3 9106926.6 4932004.8 4584670.3 3564911.1 3980034.6 8013124.5 4239560.5 3415347.9 5381838.3 6691168.4 6473355.8 4259993.3 1084545.3 4220330.3 5072164.5 0 4563320.8 1048998.9 3625987.8 1456317.7 6419091.8 5199337.8 3118544.2 5190571.1 1408813.4 2682162.9 1576927.1 3075067.4 3283603.2 3223974.5 2935459.3 7023568.7 6308754.6 6618794.6 5473736.7 8065989.6 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408070.3 351636.8 295451 743617.7 502436.2 426670 501006.9 604370.9 553748.1 322640.1 393358.2 543682.1 583376.7 621720.9 458005.9 704685.4 237572.1 661325 530158.8 313481 641490.4 554039.9 696607.8 311463.2 320111.6 449340.1 267611.3 451688.6 487747.5 652642.1 609233.9 928557.1 446214.7 287196.8 370340.1 215890.8 226773.4 214478.9 274633.2 250409.3 514655.2 537431.9 423749.5 462745.4 324202.9 615862.9 401535.9 574258.7 326022.4 893519.6 374177.8 644160.3 441783.4 638714.6 583473.8 223767.5 378037.4 494980.9 158830.2 464981.9 348490.4 368943.9 389494.2 362610.3 622041.1 658976.2 474381.9 567824.2 612484.1 812391.1 293571 360889.6 442650.1 522174.2 274740.8 400149.3 628961.8 396321.6 613757 454568.1 485794.8 374406.2 296561.1 468123.8 254924.9 516470 479272 373402.5 334180.5 0 784228.6 393908 1016369.6 501136.7 334741.9 211376.7 368807.3 203964.2 490282.7 455896.7 500345 365297.6 445037 437069.4 0 136876.4 663122.6 345402.1 643886 495042.1 271078.3 287923.7 384351.3 708989.3 380531.7 603551.2 943668 472799.3 314355.6 338750.7 491619.3 815602.3 341925.6 495006.9 395165.6 0 412835 713075.7 263744.2 299688.8 457894.9 600224.5 141316.9 355209.4 180294.4 0 253022.5 179301 284557.7 377348.8 645857.6 601807.9 640759.8 0 496441.2 529064.4 566639.7 0 623837.1 382753.3 419131.6 325923.1 208835.6 515293.3 360983.7 442537 310352.6 628706.3 375799.7 346092.6 370799.3 443409.6 553753.1 758624.9 509351.2 578958.5 537266.8 393525.5 433749.9 386082.2 0 382652.5 389424.2 237837.6 343852.7 416532.4 0 0 0 1271129.7 324579.2 405388.3 347671.9 0 358778.9 420044.1 0 292748.2 303985.3 456808.3 440955.9 0 462193.4 462301 0 0 537767.4 0 0 0 0 0 0 0 0 0 0 525849 0 581574.6 461118 566844.7 411282.2 437611.4 1117.6674_214.3 C06026 Di3-deoxy-D-manno-octulosonyl-lipid A;KDO2-lipid A;alpha-Kdo-(2-4)-alpha-Kdo-(2-6)-lipid A;Dodecanoyl-(tetradecanoyl)-KDO2-lipid IV(A) M-2H Unique NA 1117.6674 214.3 4 1121.6794_203 1206055.4 635270.4 863324.4 630105.7 163902.3 665217.5 771612.9 1880232 1185632.4 1179442.2 782106.6 585099.7 425979.7 1024864.1 245687.7 636584 466892.5 540544 2034510.2 378614.3 171765.4 942855.9 717270.2 331187.4 712397.3 662187.4 629171.8 910668.6 779285.9 255029.9 324497.2 662211.4 438861 217999.6 1359604.8 514865.8 330975 309545.4 1142020.9 435019.9 388878.4 446403.9 381433 482311.1 1017336.8 684962.4 422677.2 515928.7 780168.2 506790.2 511510.2 993379.3 1094777.6 791086.2 906586.8 386607.7 982553.6 636494.8 247048.2 394703.5 1010995 745891.3 625338.6 1191169.9 1228566.5 357372.8 1373804.8 290332.1 188381.8 225189.6 597168.4 686354.9 440671.5 280113.7 1113085.1 558536.2 573479.1 287849.9 324278.4 361271.9 1876749.2 256386.8 1329538 226466.1 1139162.6 754503.1 714852.6 1011415.4 449458.3 145580.3 495400.4 892472.9 1095877.8 246193 148873.8 713462.4 368613.2 639699.3 892025.8 437648.5 812729.5 515718.2 472651.4 273740.1 761638.5 596814.3 429025.9 635362.2 377608.8 546862.5 447893.8 1432005.1 467498.3 955511.9 353085.4 1175102.8 1385963 638596.6 628227.8 575678.7 614200.5 484086 558509.4 780787 353732.4 421749.7 1760909.9 267334 621384.7 411787.8 500893.1 503408.1 1263825.1 1061905.3 135985.1 559373.4 312269.8 0 438171.7 479694.9 558020.5 1199306 582142.1 745355.4 1664197.4 176718.7 1150534.6 443889.9 201505.3 751929.2 877912.1 957606.1 279807.2 611778.3 355005.7 575999.5 337218.3 636528.1 301272.5 682709.3 957023.1 849015.7 356620.9 329095.4 818052.7 1208309.8 342006.6 311004.9 542333.9 276868.7 310992.4 348486.5 609080.7 672080.9 867119.1 964710 300312.7 494487.7 817895 841715.5 482158.9 998379.8 420817.5 1834552.7 355666.7 423209.4 2276636.1 637603.6 771472.7 442363.4 623307.3 425891.7 540644 444651.5 1051493.6 460634.4 672192.3 1112341.6 364072.1 158418.1 420644.6 975493.4 799064.4 408897.6 552872.3 529189 416208.1 315109.1 697027.5 0 736155.1 1064683.7 1183354.5 309942.9 126802.9 332605.1 1286455.4 685989.8 440811 1010089.8 1014248 194882.1 744600.7 815453.4 270079.7 838484.9 599768.1 0 149696.3 425535.1 656791.4 858416.5 359254.9 141947.7 0 353481.9 900102.7 1174739.9 0 405142.7 921202.3 547667.3 873316.2 1682939.2 1004504.5 490442.7 1079946.5 1121.6794_203 C11218 Gramicidin S M-H2O-H Unique NA 1121.6794 203 4 1122.6831_202.9 1191577.4 537182.4 354803.9 897420.5 191041.1 619204.6 474429.3 495666 458131.3 455951.9 566545.4 368373.4 342085.6 561117.5 420813.2 455221.5 354205.3 400446.1 1960372.6 377250.7 177098.1 525422.3 315011.1 630728.5 331792.2 602530.9 948381.1 776661.8 766685.6 427223.8 433194.9 819953.4 561587 228749.6 853496.3 435996.5 374898 293048.7 476604.6 381517.1 373463.5 432246.2 335090.8 434801.9 434689.8 523331.9 621435.8 280682.2 343668.6 552547 446791.4 239586.4 742514.8 363561.8 825739.8 563430.2 461353.6 682860.1 70920 248133.6 644908.6 432596.9 429686.5 1016678.8 1470511.2 342867.8 659427.7 201232.4 224856.8 157124.1 338780 370215 355138.5 253681.7 527248.5 655586.1 358520.8 386783.4 392954.7 444803 616305.8 469375.4 873843.3 130112.7 1180799.9 873823.9 758726.2 499360.6 321050.9 0 490296 742946.1 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0 0 1593139 0 2567377.3 0 0 0 1918589.5 0 0 1995639.6 0 0 0 0 0 0 0 1199285.1 1766487.4 0 1789325.3 2951901.6 1086038.2 1597345.7 0 1768974.2 0 0 2717424.8 0 0 0 831115.2 2915046.8 0 0 0 0 1542025.5 0 0 2899898 0 524081.4 0 0 0 0 0 1670182 0 0 1536805.6 0 0 0 1566990.9 0 0 0 0 0 0 0 0 0 1443947.8 0 2590588.2 0 0 2038220.4 0 0 0 0 1413653.9 0 3329249.8 0 0 0 1712379.4 0 0 0 0 0 0 2296553.9 0 0 0 549088.3 0 0 0 1174.8872_280.6 C03614 Inosine 5-tetraphosphate 2M-H Unique NA 1174.8872 280.6 4 1175.6499_202.6 1100905.7 806360.8 873018.5 416783 224885.5 515134.9 476945.4 644614.6 471999.7 621167.9 304724.2 452969.1 708449.8 716582.5 532841.6 440921 344927 445529.6 764101.6 888348.3 423073.5 471092.2 379024.1 787862.1 697186.6 386433.9 515730.7 396238.2 331037.6 389790.9 670235.6 708730.2 470501.9 481460.4 265023.4 692944.7 630840.1 247916.1 501667.4 806121.9 334664.3 498407.8 448455.9 938058.2 562949.9 951821.6 849063.5 276926.4 447488.5 398937.4 288580.3 585467.5 677002.9 413129.2 531629.7 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